USER MOD reduce.3.24.130724 H: found=0, std=0, add=525, 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 33 HIS HE2 : A 33 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 56 HIS HE2 : A 56 HIS NE2 : A 102 ZNZN :(H bumps) USER MOD Set 1.1: A 39 MET CE :methyl 168:sc= 0 (180deg=-0.0901) USER MOD Set 1.2: A 60 HIS :FLIP no HD1:sc= -7.44! C(o=-10!,f=-7.4!) USER MOD Set 2.1: A 4 MET CE :methyl -114:sc= -0.345 (180deg=-0.264) USER MOD Set 2.2: A 20 ASN : amide:sc= -0.0687 X(o=-0.41,f=-0.19) USER MOD Single : A 1 GLY N :NH3+ 138:sc= 0.121 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.399 X(o=-0.4,f=-0.85) USER MOD Single : A 8 LYS NZ :NH3+ 178:sc= 1.3 (180deg=1.29) USER MOD Single : A 9 LYS NZ :NH3+ -173:sc= 1.18 (180deg=1.01) USER MOD Single : A 16 MET CE :methyl 143:sc= -0.164 (180deg=-0.548) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN :FLIP amide:sc= -0.314 F(o=-3.3!,f=-0.31) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -115:sc= -0.0715 (180deg=-0.157) USER MOD Single : A 29 HIS :FLIP no HD1:sc= -1.97 F(o=-2.7,f=-2) USER MOD Single : A 32 SER OG : rot 108:sc= 1.16 USER MOD Single : A 35 LYS NZ :NH3+ -175:sc= 0.0126 (180deg=0.0115) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.94) 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 :FLIP amide:sc= -0.176 F(o=-0.84,f=-0.18) USER MOD Single : A 58 GLN : amide:sc= -1.03 X(o=-1,f=-0.56) USER MOD Single : A 59 THR OG1 : rot -2:sc= 0.427 USER MOD Single : A 63 GLN :FLIP amide:sc= 0 F(o=-0.73,f=0) USER MOD Single : A 64 ASN :FLIP amide:sc= 0 F(o=-0.78,f=0) USER MOD Single : A 67 ASN : amide:sc= 0 K(o=0,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 28.740 0.168 -7.639 1.00 0.00 N ATOM 2 CA GLY A 1 28.156 -0.960 -8.350 1.00 0.00 C ATOM 3 C GLY A 1 27.051 -1.591 -7.545 1.00 0.00 C ATOM 4 O GLY A 1 27.002 -1.410 -6.333 1.00 0.00 O ATOM 0 H1 GLY A 1 29.775 0.145 -7.742 1.00 0.00 H new ATOM 0 H2 GLY A 1 28.372 1.056 -8.036 1.00 0.00 H new ATOM 0 H3 GLY A 1 28.491 0.110 -6.631 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.765 -0.626 -9.311 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.927 -1.701 -8.559 1.00 0.00 H new ATOM 10 N PRO A 2 26.173 -2.385 -8.175 1.00 0.00 N ATOM 11 CA PRO A 2 25.016 -3.011 -7.500 1.00 0.00 C ATOM 12 C PRO A 2 25.403 -4.234 -6.636 1.00 0.00 C ATOM 13 O PRO A 2 24.576 -5.094 -6.350 1.00 0.00 O ATOM 14 CB PRO A 2 24.148 -3.450 -8.682 1.00 0.00 C ATOM 15 CG PRO A 2 25.122 -3.744 -9.767 1.00 0.00 C ATOM 16 CD PRO A 2 26.226 -2.744 -9.613 1.00 0.00 C ATOM 0 HA PRO A 2 24.531 -2.329 -6.802 1.00 0.00 H new ATOM 0 HB2 PRO A 2 23.553 -4.329 -8.433 1.00 0.00 H new ATOM 0 HB3 PRO A 2 23.451 -2.666 -8.976 1.00 0.00 H new ATOM 0 HG2 PRO A 2 25.503 -4.762 -9.684 1.00 0.00 H new ATOM 0 HG3 PRO A 2 24.652 -3.659 -10.747 1.00 0.00 H new ATOM 0 HD2 PRO A 2 27.192 -3.169 -9.885 1.00 0.00 H new ATOM 0 HD3 PRO A 2 26.070 -1.873 -10.250 1.00 0.00 H new ATOM 24 N HIS A 3 26.648 -4.265 -6.187 1.00 0.00 N ATOM 25 CA HIS A 3 27.181 -5.366 -5.370 1.00 0.00 C ATOM 26 C HIS A 3 26.595 -5.271 -3.979 1.00 0.00 C ATOM 27 O HIS A 3 26.497 -6.258 -3.245 1.00 0.00 O ATOM 28 CB HIS A 3 28.702 -5.277 -5.286 1.00 0.00 C ATOM 29 CG HIS A 3 29.385 -5.194 -6.613 1.00 0.00 C ATOM 30 ND1 HIS A 3 30.153 -4.128 -7.009 1.00 0.00 N ATOM 31 CD2 HIS A 3 29.416 -6.075 -7.634 1.00 0.00 C ATOM 32 CE1 HIS A 3 30.611 -4.380 -8.222 1.00 0.00 C ATOM 33 NE2 HIS A 3 30.196 -5.554 -8.655 1.00 0.00 N ATOM 0 H HIS A 3 27.328 -3.528 -6.375 1.00 0.00 H new ATOM 0 HA HIS A 3 26.911 -6.317 -5.829 1.00 0.00 H new ATOM 0 HB2 HIS A 3 28.971 -4.401 -4.696 1.00 0.00 H new ATOM 0 HB3 HIS A 3 29.077 -6.150 -4.751 1.00 0.00 H new ATOM 0 HD2 HIS A 3 28.914 -7.031 -7.653 1.00 0.00 H new ATOM 0 HE1 HIS A 3 31.244 -3.711 -8.786 1.00 0.00 H new ATOM 0 HE2 HIS A 3 30.405 -5.988 -9.554 1.00 0.00 H new ATOM 41 N MET A 4 26.228 -4.070 -3.647 1.00 0.00 N ATOM 42 CA MET A 4 25.572 -3.711 -2.464 1.00 0.00 C ATOM 43 C MET A 4 24.968 -2.390 -2.776 1.00 0.00 C ATOM 44 O MET A 4 25.551 -1.616 -3.542 1.00 0.00 O ATOM 45 CB MET A 4 26.522 -3.614 -1.267 1.00 0.00 C ATOM 46 CG MET A 4 25.813 -3.236 0.032 1.00 0.00 C ATOM 47 SD MET A 4 24.426 -4.334 0.421 1.00 0.00 S ATOM 48 CE MET A 4 25.270 -5.910 0.592 1.00 0.00 C ATOM 0 H MET A 4 26.401 -3.269 -4.254 1.00 0.00 H new ATOM 0 HA MET A 4 24.837 -4.460 -2.169 1.00 0.00 H new ATOM 0 HB2 MET A 4 27.027 -4.571 -1.133 1.00 0.00 H new ATOM 0 HB3 MET A 4 27.293 -2.874 -1.482 1.00 0.00 H new ATOM 0 HG2 MET A 4 26.530 -3.260 0.852 1.00 0.00 H new ATOM 0 HG3 MET A 4 25.449 -2.211 -0.043 1.00 0.00 H new ATOM 0 HE1 MET A 4 24.951 -6.582 -0.205 1.00 0.00 H new ATOM 0 HE2 MET A 4 26.347 -5.755 0.527 1.00 0.00 H new ATOM 0 HE3 MET A 4 25.025 -6.351 1.558 1.00 0.00 H new ATOM 58 N ASP A 5 23.843 -2.147 -2.264 1.00 0.00 N ATOM 59 CA ASP A 5 23.108 -0.970 -2.569 1.00 0.00 C ATOM 60 C ASP A 5 22.742 -0.293 -1.287 1.00 0.00 C ATOM 61 O ASP A 5 23.269 -0.628 -0.231 1.00 0.00 O ATOM 62 CB ASP A 5 21.829 -1.341 -3.334 1.00 0.00 C ATOM 63 CG ASP A 5 20.814 -2.087 -2.479 1.00 0.00 C ATOM 64 OD1 ASP A 5 20.920 -3.333 -2.359 1.00 0.00 O ATOM 65 OD2 ASP A 5 19.907 -1.438 -1.928 1.00 0.00 O1- ATOM 0 H ASP A 5 23.379 -2.767 -1.600 1.00 0.00 H new ATOM 0 HA ASP A 5 23.711 -0.305 -3.187 1.00 0.00 H new ATOM 0 HB2 ASP A 5 21.369 -0.432 -3.722 1.00 0.00 H new ATOM 0 HB3 ASP A 5 22.093 -1.957 -4.193 1.00 0.00 H new ATOM 70 N VAL A 6 21.895 0.670 -1.393 1.00 0.00 N ATOM 71 CA VAL A 6 21.339 1.372 -0.277 1.00 0.00 C ATOM 72 C VAL A 6 20.049 1.985 -0.753 1.00 0.00 C ATOM 73 O VAL A 6 19.504 2.931 -0.178 1.00 0.00 O ATOM 74 CB VAL A 6 22.340 2.424 0.265 1.00 0.00 C ATOM 75 CG1 VAL A 6 22.599 3.542 -0.732 1.00 0.00 C ATOM 76 CG2 VAL A 6 21.945 2.941 1.640 1.00 0.00 C ATOM 0 H VAL A 6 21.553 1.008 -2.293 1.00 0.00 H new ATOM 0 HA VAL A 6 21.140 0.704 0.561 1.00 0.00 H new ATOM 0 HB VAL A 6 23.292 1.910 0.397 1.00 0.00 H new ATOM 0 HG11 VAL A 6 23.306 4.253 -0.306 1.00 0.00 H new ATOM 0 HG12 VAL A 6 23.014 3.123 -1.649 1.00 0.00 H new ATOM 0 HG13 VAL A 6 21.663 4.053 -0.958 1.00 0.00 H new ATOM 0 HG21 VAL A 6 22.677 3.675 1.977 1.00 0.00 H new ATOM 0 HG22 VAL A 6 20.962 3.408 1.584 1.00 0.00 H new ATOM 0 HG23 VAL A 6 21.913 2.111 2.346 1.00 0.00 H new ATOM 86 N HIS A 7 19.468 1.325 -1.721 1.00 0.00 N ATOM 87 CA HIS A 7 18.319 1.876 -2.379 1.00 0.00 C ATOM 88 C HIS A 7 17.041 1.391 -1.748 1.00 0.00 C ATOM 89 O HIS A 7 15.934 1.598 -2.264 1.00 0.00 O ATOM 90 CB HIS A 7 18.338 1.629 -3.890 1.00 0.00 C ATOM 91 CG HIS A 7 18.290 0.177 -4.345 1.00 0.00 C ATOM 92 ND1 HIS A 7 19.194 -0.393 -5.216 1.00 0.00 N ATOM 93 CD2 HIS A 7 17.384 -0.796 -4.079 1.00 0.00 C ATOM 94 CE1 HIS A 7 18.813 -1.658 -5.441 1.00 0.00 C ATOM 95 NE2 HIS A 7 17.717 -1.948 -4.773 1.00 0.00 N ATOM 0 H HIS A 7 19.770 0.414 -2.067 1.00 0.00 H new ATOM 0 HA HIS A 7 18.363 2.957 -2.243 1.00 0.00 H new ATOM 0 HB2 HIS A 7 17.490 2.152 -4.331 1.00 0.00 H new ATOM 0 HB3 HIS A 7 19.241 2.084 -4.298 1.00 0.00 H new ATOM 0 HD2 HIS A 7 16.531 -0.689 -3.425 1.00 0.00 H new ATOM 0 HE1 HIS A 7 19.337 -2.348 -6.086 1.00 0.00 H new ATOM 0 HE2 HIS A 7 17.216 -2.837 -4.767 1.00 0.00 H new ATOM 103 N LYS A 8 17.204 0.786 -0.633 1.00 0.00 N ATOM 104 CA LYS A 8 16.138 0.207 0.098 1.00 0.00 C ATOM 105 C LYS A 8 15.458 1.304 0.897 1.00 0.00 C ATOM 106 O LYS A 8 15.840 1.600 2.022 1.00 0.00 O ATOM 107 CB LYS A 8 16.677 -0.911 1.010 1.00 0.00 C ATOM 108 CG LYS A 8 17.516 -1.961 0.273 1.00 0.00 C ATOM 109 CD LYS A 8 16.683 -2.819 -0.674 1.00 0.00 C ATOM 110 CE LYS A 8 17.567 -3.642 -1.619 1.00 0.00 C ATOM 111 NZ LYS A 8 18.576 -4.460 -0.910 1.00 0.00 N1+ ATOM 0 H LYS A 8 18.114 0.675 -0.187 1.00 0.00 H new ATOM 0 HA LYS A 8 15.408 -0.245 -0.574 1.00 0.00 H new ATOM 0 HB2 LYS A 8 17.283 -0.464 1.798 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.837 -1.407 1.496 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.302 -1.461 -0.293 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.008 -2.604 1.002 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.048 -3.489 -0.095 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.022 -2.179 -1.259 1.00 0.00 H new ATOM 0 HE2 LYS A 8 16.935 -4.297 -2.219 1.00 0.00 H new ATOM 0 HE3 LYS A 8 18.075 -2.969 -2.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 19.118 -5.018 -1.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 19.222 -3.836 -0.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 18.098 -5.102 -0.246 1.00 0.00 H new ATOM 125 N LYS A 9 14.566 1.994 0.244 1.00 0.00 N ATOM 126 CA LYS A 9 13.765 3.023 0.852 1.00 0.00 C ATOM 127 C LYS A 9 12.375 2.753 0.400 1.00 0.00 C ATOM 128 O LYS A 9 12.181 2.446 -0.764 1.00 0.00 O ATOM 129 CB LYS A 9 14.109 4.435 0.334 1.00 0.00 C ATOM 130 CG LYS A 9 15.548 4.853 0.276 1.00 0.00 C ATOM 131 CD LYS A 9 16.227 4.828 1.593 1.00 0.00 C ATOM 132 CE LYS A 9 17.502 5.630 1.529 1.00 0.00 C ATOM 133 NZ LYS A 9 18.356 5.298 0.364 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.370 1.855 -0.747 1.00 0.00 H new ATOM 0 HA LYS A 9 13.923 3.004 1.930 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.698 4.527 -0.671 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.582 5.154 0.961 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.081 4.196 -0.411 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.609 5.861 -0.136 1.00 0.00 H new ATOM 0 HD2 LYS A 9 15.568 5.237 2.359 1.00 0.00 H new ATOM 0 HD3 LYS A 9 16.448 3.800 1.878 1.00 0.00 H new ATOM 0 HE2 LYS A 9 17.253 6.691 1.495 1.00 0.00 H new ATOM 0 HE3 LYS A 9 18.071 5.465 2.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 19.265 5.797 0.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 18.526 4.272 0.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 17.878 5.591 -0.512 1.00 0.00 H new ATOM 147 N CYS A 10 11.433 2.838 1.280 1.00 0.00 N ATOM 148 CA CYS A 10 10.060 2.666 0.902 1.00 0.00 C ATOM 149 C CYS A 10 9.653 3.931 0.168 1.00 0.00 C ATOM 150 O CYS A 10 9.500 4.954 0.793 1.00 0.00 O ATOM 151 CB CYS A 10 9.215 2.497 2.150 1.00 0.00 C ATOM 152 SG CYS A 10 7.489 2.064 1.859 1.00 0.00 S ATOM 0 H CYS A 10 11.585 3.026 2.271 1.00 0.00 H new ATOM 0 HA CYS A 10 9.922 1.787 0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.666 1.724 2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.248 3.425 2.720 1.00 0.00 H new ATOM 157 N PRO A 11 9.424 3.882 -1.153 1.00 0.00 N ATOM 158 CA PRO A 11 9.220 5.101 -1.957 1.00 0.00 C ATOM 159 C PRO A 11 7.879 5.791 -1.687 1.00 0.00 C ATOM 160 O PRO A 11 7.566 6.831 -2.261 1.00 0.00 O ATOM 161 CB PRO A 11 9.310 4.603 -3.405 1.00 0.00 C ATOM 162 CG PRO A 11 8.977 3.143 -3.355 1.00 0.00 C ATOM 163 CD PRO A 11 9.313 2.650 -1.967 1.00 0.00 C ATOM 0 HA PRO A 11 9.959 5.865 -1.715 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.613 5.141 -4.048 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.308 4.763 -3.812 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.921 2.982 -3.574 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.546 2.594 -4.105 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.537 1.988 -1.582 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.245 2.085 -1.961 1.00 0.00 H new ATOM 171 N LEU A 12 7.106 5.199 -0.815 1.00 0.00 N ATOM 172 CA LEU A 12 5.809 5.709 -0.468 1.00 0.00 C ATOM 173 C LEU A 12 5.839 6.489 0.860 1.00 0.00 C ATOM 174 O LEU A 12 4.961 7.313 1.118 1.00 0.00 O ATOM 175 CB LEU A 12 4.799 4.566 -0.403 1.00 0.00 C ATOM 176 CG LEU A 12 4.394 3.863 -1.726 1.00 0.00 C ATOM 177 CD1 LEU A 12 5.556 3.187 -2.431 1.00 0.00 C ATOM 178 CD2 LEU A 12 3.293 2.858 -1.493 1.00 0.00 C ATOM 0 H LEU A 12 7.362 4.343 -0.323 1.00 0.00 H new ATOM 0 HA LEU A 12 5.503 6.409 -1.245 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.200 3.806 0.267 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.891 4.952 0.060 1.00 0.00 H new ATOM 0 HG LEU A 12 4.036 4.658 -2.381 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.201 2.716 -3.348 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.315 3.930 -2.675 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.987 2.429 -1.777 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.030 2.381 -2.437 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.635 2.101 -0.787 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.418 3.365 -1.086 1.00 0.00 H new ATOM 190 N CYS A 13 6.827 6.210 1.706 1.00 0.00 N ATOM 191 CA CYS A 13 6.956 6.963 2.987 1.00 0.00 C ATOM 192 C CYS A 13 8.372 7.499 3.211 1.00 0.00 C ATOM 193 O CYS A 13 8.618 8.306 4.110 1.00 0.00 O ATOM 194 CB CYS A 13 6.534 6.116 4.180 1.00 0.00 C ATOM 195 SG CYS A 13 7.492 4.606 4.429 1.00 0.00 S ATOM 0 H CYS A 13 7.538 5.495 1.552 1.00 0.00 H new ATOM 0 HA CYS A 13 6.282 7.816 2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.606 6.725 5.081 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.485 5.846 4.060 1.00 0.00 H new ATOM 200 N GLU A 14 9.279 7.011 2.397 1.00 0.00 N ATOM 201 CA GLU A 14 10.707 7.351 2.402 1.00 0.00 C ATOM 202 C GLU A 14 11.457 6.729 3.576 1.00 0.00 C ATOM 203 O GLU A 14 12.587 7.109 3.879 1.00 0.00 O ATOM 204 CB GLU A 14 10.939 8.854 2.277 1.00 0.00 C ATOM 205 CG GLU A 14 10.470 9.412 0.948 1.00 0.00 C ATOM 206 CD GLU A 14 11.225 8.811 -0.207 1.00 0.00 C ATOM 207 OE1 GLU A 14 12.389 9.197 -0.417 1.00 0.00 O ATOM 208 OE2 GLU A 14 10.669 7.964 -0.941 1.00 0.00 O1- ATOM 0 H GLU A 14 9.043 6.332 1.673 1.00 0.00 H new ATOM 0 HA GLU A 14 11.137 6.899 1.508 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.417 9.366 3.085 1.00 0.00 H new ATOM 0 HB3 GLU A 14 12.001 9.065 2.400 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.405 9.217 0.827 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.598 10.494 0.942 1.00 0.00 H new ATOM 215 N LEU A 15 10.830 5.734 4.198 1.00 0.00 N ATOM 216 CA LEU A 15 11.448 4.977 5.277 1.00 0.00 C ATOM 217 C LEU A 15 12.674 4.275 4.748 1.00 0.00 C ATOM 218 O LEU A 15 12.620 3.585 3.717 1.00 0.00 O ATOM 219 CB LEU A 15 10.470 3.946 5.836 1.00 0.00 C ATOM 220 CG LEU A 15 10.946 3.150 7.050 1.00 0.00 C ATOM 221 CD1 LEU A 15 11.071 4.045 8.267 1.00 0.00 C ATOM 222 CD2 LEU A 15 10.003 2.014 7.333 1.00 0.00 C ATOM 0 H LEU A 15 9.883 5.433 3.968 1.00 0.00 H new ATOM 0 HA LEU A 15 11.726 5.662 6.078 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.547 4.460 6.105 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.223 3.242 5.041 1.00 0.00 H new ATOM 0 HG LEU A 15 11.931 2.741 6.824 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.411 3.456 9.119 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.791 4.838 8.063 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.101 4.486 8.495 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.355 1.456 8.201 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.008 2.409 7.536 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.961 1.352 6.468 1.00 0.00 H new ATOM 234 N MET A 16 13.746 4.441 5.450 1.00 0.00 N ATOM 235 CA MET A 16 15.025 3.925 5.058 1.00 0.00 C ATOM 236 C MET A 16 15.186 2.523 5.580 1.00 0.00 C ATOM 237 O MET A 16 14.762 2.226 6.699 1.00 0.00 O ATOM 238 CB MET A 16 16.130 4.806 5.639 1.00 0.00 C ATOM 239 CG MET A 16 16.178 6.236 5.116 1.00 0.00 C ATOM 240 SD MET A 16 17.467 7.232 5.918 1.00 0.00 S ATOM 241 CE MET A 16 18.955 6.307 5.503 1.00 0.00 C ATOM 0 H MET A 16 13.762 4.950 6.334 1.00 0.00 H new ATOM 0 HA MET A 16 15.092 3.920 3.970 1.00 0.00 H new ATOM 0 HB2 MET A 16 16.012 4.839 6.722 1.00 0.00 H new ATOM 0 HB3 MET A 16 17.091 4.332 5.437 1.00 0.00 H new ATOM 0 HG2 MET A 16 16.354 6.219 4.040 1.00 0.00 H new ATOM 0 HG3 MET A 16 15.209 6.709 5.273 1.00 0.00 H new ATOM 0 HE1 MET A 16 19.773 7.001 5.312 1.00 0.00 H new ATOM 0 HE2 MET A 16 19.220 5.653 6.334 1.00 0.00 H new ATOM 0 HE3 MET A 16 18.773 5.706 4.612 1.00 0.00 H new ATOM 251 N PHE A 17 15.766 1.662 4.785 1.00 0.00 N ATOM 252 CA PHE A 17 16.032 0.320 5.210 1.00 0.00 C ATOM 253 C PHE A 17 17.521 0.086 5.080 1.00 0.00 C ATOM 254 O PHE A 17 18.199 0.854 4.388 1.00 0.00 O ATOM 255 CB PHE A 17 15.261 -0.683 4.338 1.00 0.00 C ATOM 256 CG PHE A 17 13.770 -0.527 4.369 1.00 0.00 C ATOM 257 CD1 PHE A 17 13.054 -0.807 5.517 1.00 0.00 C ATOM 258 CD2 PHE A 17 13.084 -0.119 3.240 1.00 0.00 C ATOM 259 CE1 PHE A 17 11.684 -0.682 5.538 1.00 0.00 C ATOM 260 CE2 PHE A 17 11.713 0.011 3.256 1.00 0.00 C ATOM 261 CZ PHE A 17 11.010 -0.271 4.407 1.00 0.00 C ATOM 0 H PHE A 17 16.064 1.873 3.832 1.00 0.00 H new ATOM 0 HA PHE A 17 15.710 0.180 6.242 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.601 -0.584 3.307 1.00 0.00 H new ATOM 0 HB3 PHE A 17 15.513 -1.693 4.661 1.00 0.00 H new ATOM 0 HD1 PHE A 17 13.575 -1.127 6.407 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.630 0.100 2.334 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.136 -0.906 6.441 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.190 0.333 2.368 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.935 -0.171 4.424 1.00 0.00 H new ATOM 271 N PRO A 18 18.081 -0.901 5.789 1.00 0.00 N ATOM 272 CA PRO A 18 19.484 -1.249 5.640 1.00 0.00 C ATOM 273 C PRO A 18 19.769 -1.759 4.212 1.00 0.00 C ATOM 274 O PRO A 18 18.892 -2.342 3.579 1.00 0.00 O ATOM 275 CB PRO A 18 19.694 -2.378 6.669 1.00 0.00 C ATOM 276 CG PRO A 18 18.335 -2.894 6.968 1.00 0.00 C ATOM 277 CD PRO A 18 17.412 -1.732 6.811 1.00 0.00 C ATOM 0 HA PRO A 18 20.149 -0.400 5.801 1.00 0.00 H new ATOM 0 HB2 PRO A 18 20.333 -3.164 6.266 1.00 0.00 H new ATOM 0 HB3 PRO A 18 20.179 -2.003 7.570 1.00 0.00 H new ATOM 0 HG2 PRO A 18 18.065 -3.702 6.287 1.00 0.00 H new ATOM 0 HG3 PRO A 18 18.285 -3.299 7.979 1.00 0.00 H new ATOM 0 HD2 PRO A 18 16.420 -2.047 6.487 1.00 0.00 H new ATOM 0 HD3 PRO A 18 17.284 -1.191 7.748 1.00 0.00 H new ATOM 285 N PRO A 19 20.979 -1.500 3.691 1.00 0.00 N ATOM 286 CA PRO A 19 21.430 -1.941 2.352 1.00 0.00 C ATOM 287 C PRO A 19 21.023 -3.353 1.969 1.00 0.00 C ATOM 288 O PRO A 19 20.539 -3.592 0.862 1.00 0.00 O ATOM 289 CB PRO A 19 22.941 -1.864 2.496 1.00 0.00 C ATOM 290 CG PRO A 19 23.157 -0.692 3.369 1.00 0.00 C ATOM 291 CD PRO A 19 22.020 -0.691 4.352 1.00 0.00 C ATOM 0 HA PRO A 19 20.987 -1.330 1.566 1.00 0.00 H new ATOM 0 HB2 PRO A 19 23.347 -2.773 2.940 1.00 0.00 H new ATOM 0 HB3 PRO A 19 23.428 -1.737 1.529 1.00 0.00 H new ATOM 0 HG2 PRO A 19 24.116 -0.760 3.882 1.00 0.00 H new ATOM 0 HG3 PRO A 19 23.171 0.230 2.788 1.00 0.00 H new ATOM 0 HD2 PRO A 19 22.317 -1.125 5.307 1.00 0.00 H new ATOM 0 HD3 PRO A 19 21.670 0.321 4.557 1.00 0.00 H new ATOM 299 N ASN A 20 21.157 -4.272 2.880 1.00 0.00 N ATOM 300 CA ASN A 20 20.926 -5.645 2.540 1.00 0.00 C ATOM 301 C ASN A 20 19.517 -6.100 3.012 1.00 0.00 C ATOM 302 O ASN A 20 19.276 -7.290 3.269 1.00 0.00 O ATOM 303 CB ASN A 20 22.051 -6.524 3.115 1.00 0.00 C ATOM 304 CG ASN A 20 22.246 -7.850 2.372 1.00 0.00 C ATOM 305 OD1 ASN A 20 21.318 -8.424 1.813 1.00 0.00 O ATOM 306 ND2 ASN A 20 23.459 -8.347 2.362 1.00 0.00 N ATOM 0 H ASN A 20 21.421 -4.100 3.850 1.00 0.00 H new ATOM 0 HA ASN A 20 20.943 -5.757 1.456 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.986 -5.964 3.089 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.835 -6.734 4.162 1.00 0.00 H new ATOM 0 HD21 ASN A 20 23.645 -9.228 1.883 1.00 0.00 H new ATOM 0 HD22 ASN A 20 24.217 -7.853 2.834 1.00 0.00 H new ATOM 313 N TYR A 21 18.592 -5.146 3.151 1.00 0.00 N ATOM 314 CA TYR A 21 17.240 -5.437 3.484 1.00 0.00 C ATOM 315 C TYR A 21 16.620 -6.262 2.399 1.00 0.00 C ATOM 316 O TYR A 21 16.893 -6.072 1.195 1.00 0.00 O ATOM 317 CB TYR A 21 16.472 -4.157 3.660 1.00 0.00 C ATOM 318 CG TYR A 21 15.135 -4.283 4.298 1.00 0.00 C ATOM 319 CD1 TYR A 21 15.049 -4.322 5.659 1.00 0.00 C ATOM 320 CD2 TYR A 21 13.979 -4.345 3.556 1.00 0.00 C ATOM 321 CE1 TYR A 21 13.836 -4.425 6.298 1.00 0.00 C ATOM 322 CE2 TYR A 21 12.747 -4.446 4.175 1.00 0.00 C ATOM 323 CZ TYR A 21 12.681 -4.488 5.548 1.00 0.00 C ATOM 324 OH TYR A 21 11.455 -4.584 6.183 1.00 0.00 O ATOM 0 H TYR A 21 18.785 -4.152 3.030 1.00 0.00 H new ATOM 0 HA TYR A 21 17.212 -5.998 4.418 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.075 -3.474 4.258 1.00 0.00 H new ATOM 0 HB3 TYR A 21 16.344 -3.696 2.681 1.00 0.00 H new ATOM 0 HD1 TYR A 21 15.953 -4.271 6.247 1.00 0.00 H new ATOM 0 HD2 TYR A 21 14.034 -4.314 2.478 1.00 0.00 H new ATOM 0 HE1 TYR A 21 13.788 -4.456 7.377 1.00 0.00 H new ATOM 0 HE2 TYR A 21 11.844 -4.492 3.585 1.00 0.00 H new ATOM 0 HH TYR A 21 10.741 -4.618 5.513 1.00 0.00 H new ATOM 334 N ASP A 22 15.788 -7.111 2.831 1.00 0.00 N ATOM 335 CA ASP A 22 15.136 -8.102 2.016 1.00 0.00 C ATOM 336 C ASP A 22 14.178 -7.468 1.073 1.00 0.00 C ATOM 337 O ASP A 22 13.330 -6.662 1.449 1.00 0.00 O ATOM 338 CB ASP A 22 14.375 -9.069 2.868 1.00 0.00 C ATOM 339 CG ASP A 22 13.877 -10.281 2.127 1.00 0.00 C ATOM 340 OD1 ASP A 22 14.666 -11.220 1.894 1.00 0.00 O ATOM 341 OD2 ASP A 22 12.682 -10.343 1.814 1.00 0.00 O1- ATOM 0 H ASP A 22 15.512 -7.156 3.812 1.00 0.00 H new ATOM 0 HA ASP A 22 15.914 -8.624 1.459 1.00 0.00 H new ATOM 0 HB2 ASP A 22 15.014 -9.395 3.688 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.524 -8.553 3.313 1.00 0.00 H new ATOM 346 N GLN A 23 14.307 -7.854 -0.125 1.00 0.00 N ATOM 347 CA GLN A 23 13.494 -7.388 -1.210 1.00 0.00 C ATOM 348 C GLN A 23 12.025 -7.724 -1.028 1.00 0.00 C ATOM 349 O GLN A 23 11.161 -6.900 -1.306 1.00 0.00 O ATOM 350 CB GLN A 23 14.010 -7.955 -2.511 1.00 0.00 C ATOM 351 CG GLN A 23 15.265 -7.277 -3.058 1.00 0.00 C ATOM 352 CD GLN A 23 15.033 -5.884 -3.679 1.00 0.00 C ATOM 353 OE1 GLN A 23 13.988 -5.185 -3.294 1.00 0.00 O flip ATOM 354 NE2 GLN A 23 15.773 -5.475 -4.570 1.00 0.00 N flip ATOM 0 H GLN A 23 15.010 -8.536 -0.412 1.00 0.00 H new ATOM 0 HA GLN A 23 13.564 -6.300 -1.228 1.00 0.00 H new ATOM 0 HB2 GLN A 23 14.220 -9.015 -2.370 1.00 0.00 H new ATOM 0 HB3 GLN A 23 13.221 -7.883 -3.260 1.00 0.00 H new ATOM 0 HG2 GLN A 23 15.990 -7.182 -2.250 1.00 0.00 H new ATOM 0 HG3 GLN A 23 15.711 -7.925 -3.812 1.00 0.00 H new ATOM 0 HE21 GLN A 23 16.580 -6.029 -4.857 1.00 0.00 H new ATOM 0 HE22 GLN A 23 15.581 -4.581 -5.022 1.00 0.00 H new ATOM 363 N SER A 24 11.752 -8.888 -0.521 1.00 0.00 N ATOM 364 CA SER A 24 10.395 -9.320 -0.348 1.00 0.00 C ATOM 365 C SER A 24 9.777 -8.659 0.890 1.00 0.00 C ATOM 366 O SER A 24 8.590 -8.329 0.908 1.00 0.00 O ATOM 367 CB SER A 24 10.348 -10.838 -0.266 1.00 0.00 C ATOM 368 OG SER A 24 10.942 -11.413 -1.430 1.00 0.00 O ATOM 0 H SER A 24 12.456 -9.561 -0.217 1.00 0.00 H new ATOM 0 HA SER A 24 9.801 -9.011 -1.208 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.875 -11.178 0.626 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.315 -11.173 -0.173 1.00 0.00 H new ATOM 0 HG SER A 24 10.908 -12.390 -1.366 1.00 0.00 H new ATOM 374 N LYS A 25 10.610 -8.416 1.899 1.00 0.00 N ATOM 375 CA LYS A 25 10.184 -7.737 3.132 1.00 0.00 C ATOM 376 C LYS A 25 9.935 -6.261 2.849 1.00 0.00 C ATOM 377 O LYS A 25 9.131 -5.610 3.506 1.00 0.00 O ATOM 378 CB LYS A 25 11.230 -7.917 4.237 1.00 0.00 C ATOM 379 CG LYS A 25 11.554 -9.367 4.541 1.00 0.00 C ATOM 380 CD LYS A 25 10.341 -10.201 4.871 1.00 0.00 C ATOM 381 CE LYS A 25 10.702 -11.672 4.820 1.00 0.00 C ATOM 382 NZ LYS A 25 11.102 -12.101 3.449 1.00 0.00 N1+ ATOM 0 H LYS A 25 11.595 -8.680 1.891 1.00 0.00 H new ATOM 0 HA LYS A 25 9.254 -8.185 3.480 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.146 -7.403 3.945 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.871 -7.436 5.147 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.063 -9.805 3.682 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.251 -9.407 5.378 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.969 -9.942 5.862 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.539 -9.989 4.164 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.519 -11.869 5.514 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.851 -12.266 5.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.411 -12.788 3.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.131 -11.273 2.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.043 -12.542 3.484 1.00 0.00 H new ATOM 396 N PHE A 26 10.619 -5.766 1.854 1.00 0.00 N ATOM 397 CA PHE A 26 10.454 -4.423 1.340 1.00 0.00 C ATOM 398 C PHE A 26 9.032 -4.303 0.808 1.00 0.00 C ATOM 399 O PHE A 26 8.295 -3.385 1.158 1.00 0.00 O ATOM 400 CB PHE A 26 11.496 -4.222 0.228 1.00 0.00 C ATOM 401 CG PHE A 26 11.493 -2.908 -0.476 1.00 0.00 C ATOM 402 CD1 PHE A 26 12.203 -1.844 0.030 1.00 0.00 C ATOM 403 CD2 PHE A 26 10.810 -2.750 -1.673 1.00 0.00 C ATOM 404 CE1 PHE A 26 12.233 -0.644 -0.634 1.00 0.00 C ATOM 405 CE2 PHE A 26 10.831 -1.549 -2.339 1.00 0.00 C ATOM 406 CZ PHE A 26 11.544 -0.495 -1.822 1.00 0.00 C ATOM 0 H PHE A 26 11.332 -6.300 1.358 1.00 0.00 H new ATOM 0 HA PHE A 26 10.605 -3.659 2.103 1.00 0.00 H new ATOM 0 HB2 PHE A 26 12.485 -4.372 0.660 1.00 0.00 H new ATOM 0 HB3 PHE A 26 11.352 -5.005 -0.516 1.00 0.00 H new ATOM 0 HD1 PHE A 26 12.742 -1.954 0.959 1.00 0.00 H new ATOM 0 HD2 PHE A 26 10.256 -3.580 -2.086 1.00 0.00 H new ATOM 0 HE1 PHE A 26 12.795 0.184 -0.228 1.00 0.00 H new ATOM 0 HE2 PHE A 26 10.289 -1.434 -3.266 1.00 0.00 H new ATOM 0 HZ PHE A 26 11.566 0.450 -2.344 1.00 0.00 H new ATOM 416 N GLU A 27 8.640 -5.294 0.026 1.00 0.00 N ATOM 417 CA GLU A 27 7.301 -5.396 -0.525 1.00 0.00 C ATOM 418 C GLU A 27 6.290 -5.608 0.596 1.00 0.00 C ATOM 419 O GLU A 27 5.174 -5.153 0.509 1.00 0.00 O ATOM 420 CB GLU A 27 7.228 -6.548 -1.499 1.00 0.00 C ATOM 421 CG GLU A 27 8.188 -6.447 -2.656 1.00 0.00 C ATOM 422 CD GLU A 27 8.141 -7.669 -3.509 1.00 0.00 C ATOM 423 OE1 GLU A 27 8.755 -8.678 -3.152 1.00 0.00 O1- ATOM 424 OE2 GLU A 27 7.463 -7.663 -4.552 1.00 0.00 O ATOM 0 H GLU A 27 9.253 -6.062 -0.248 1.00 0.00 H new ATOM 0 HA GLU A 27 7.066 -4.469 -1.049 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.423 -7.476 -0.961 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.213 -6.614 -1.890 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.944 -5.572 -3.258 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.201 -6.303 -2.279 1.00 0.00 H new ATOM 431 N GLU A 28 6.719 -6.275 1.668 1.00 0.00 N ATOM 432 CA GLU A 28 5.883 -6.472 2.867 1.00 0.00 C ATOM 433 C GLU A 28 5.523 -5.169 3.454 1.00 0.00 C ATOM 434 O GLU A 28 4.504 -5.045 4.122 1.00 0.00 O ATOM 435 CB GLU A 28 6.557 -7.362 3.916 1.00 0.00 C ATOM 436 CG GLU A 28 6.769 -8.798 3.490 1.00 0.00 C ATOM 437 CD GLU A 28 5.483 -9.557 3.347 1.00 0.00 C ATOM 438 OE1 GLU A 28 4.747 -9.341 2.366 1.00 0.00 O ATOM 439 OE2 GLU A 28 5.203 -10.407 4.202 1.00 0.00 O1- ATOM 0 H GLU A 28 7.647 -6.693 1.736 1.00 0.00 H new ATOM 0 HA GLU A 28 4.979 -6.990 2.547 1.00 0.00 H new ATOM 0 HB2 GLU A 28 7.523 -6.928 4.173 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.952 -7.353 4.823 1.00 0.00 H new ATOM 0 HG2 GLU A 28 7.304 -8.815 2.540 1.00 0.00 H new ATOM 0 HG3 GLU A 28 7.402 -9.300 4.222 1.00 0.00 H new ATOM 446 N HIS A 29 6.340 -4.202 3.236 1.00 0.00 N ATOM 447 CA HIS A 29 5.992 -2.916 3.667 1.00 0.00 C ATOM 448 C HIS A 29 5.154 -2.231 2.573 1.00 0.00 C ATOM 449 O HIS A 29 4.054 -1.765 2.842 1.00 0.00 O ATOM 450 CB HIS A 29 7.219 -2.064 4.108 1.00 0.00 C ATOM 451 CG HIS A 29 6.883 -0.669 4.639 1.00 0.00 C ATOM 452 ND1 HIS A 29 5.883 0.161 4.299 1.00 0.00 N flip ATOM 453 CD2 HIS A 29 7.652 0.038 5.528 1.00 0.00 C flip ATOM 454 CE1 HIS A 29 6.006 1.369 4.908 1.00 0.00 C flip ATOM 455 NE2 HIS A 29 7.092 1.265 5.654 1.00 0.00 N flip ATOM 0 H HIS A 29 7.242 -4.284 2.766 1.00 0.00 H new ATOM 0 HA HIS A 29 5.388 -3.006 4.570 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.761 -2.609 4.881 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.894 -1.960 3.258 1.00 0.00 H new ATOM 0 HD2 HIS A 29 8.538 -0.317 6.033 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.358 2.227 4.805 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.460 2.010 6.246 1.00 0.00 H new ATOM 463 N VAL A 30 5.661 -2.232 1.340 1.00 0.00 N ATOM 464 CA VAL A 30 5.028 -1.467 0.240 1.00 0.00 C ATOM 465 C VAL A 30 3.582 -1.911 -0.009 1.00 0.00 C ATOM 466 O VAL A 30 2.695 -1.074 -0.109 1.00 0.00 O ATOM 467 CB VAL A 30 5.870 -1.495 -1.078 1.00 0.00 C ATOM 468 CG1 VAL A 30 5.287 -0.554 -2.125 1.00 0.00 C ATOM 469 CG2 VAL A 30 7.313 -1.106 -0.800 1.00 0.00 C ATOM 0 H VAL A 30 6.500 -2.745 1.069 1.00 0.00 H new ATOM 0 HA VAL A 30 5.000 -0.429 0.571 1.00 0.00 H new ATOM 0 HB VAL A 30 5.838 -2.514 -1.465 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.894 -0.595 -3.030 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.266 -0.857 -2.358 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.283 0.465 -1.737 1.00 0.00 H new ATOM 0 HG21 VAL A 30 7.882 -1.132 -1.729 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.345 -0.100 -0.383 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.748 -1.808 -0.088 1.00 0.00 H new ATOM 479 N GLU A 31 3.341 -3.214 -0.007 1.00 0.00 N ATOM 480 CA GLU A 31 1.992 -3.750 -0.208 1.00 0.00 C ATOM 481 C GLU A 31 1.086 -3.374 0.969 1.00 0.00 C ATOM 482 O GLU A 31 -0.130 -3.283 0.827 1.00 0.00 O ATOM 483 CB GLU A 31 2.026 -5.276 -0.335 1.00 0.00 C ATOM 484 CG GLU A 31 2.867 -5.810 -1.483 1.00 0.00 C ATOM 485 CD GLU A 31 2.373 -5.383 -2.836 1.00 0.00 C ATOM 486 OE1 GLU A 31 1.445 -6.024 -3.373 1.00 0.00 O ATOM 487 OE2 GLU A 31 2.934 -4.445 -3.421 1.00 0.00 O1- ATOM 0 H GLU A 31 4.059 -3.925 0.131 1.00 0.00 H new ATOM 0 HA GLU A 31 1.599 -3.319 -1.129 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.405 -5.694 0.598 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.005 -5.638 -0.455 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.896 -5.472 -1.357 1.00 0.00 H new ATOM 0 HG3 GLU A 31 2.881 -6.899 -1.437 1.00 0.00 H new ATOM 494 N SER A 32 1.685 -3.136 2.123 1.00 0.00 N ATOM 495 CA SER A 32 0.915 -2.797 3.310 1.00 0.00 C ATOM 496 C SER A 32 0.519 -1.313 3.325 1.00 0.00 C ATOM 497 O SER A 32 -0.292 -0.885 4.155 1.00 0.00 O ATOM 498 CB SER A 32 1.673 -3.190 4.572 1.00 0.00 C ATOM 499 OG SER A 32 1.959 -4.586 4.557 1.00 0.00 O ATOM 0 H SER A 32 2.695 -3.170 2.265 1.00 0.00 H new ATOM 0 HA SER A 32 -0.012 -3.370 3.283 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.601 -2.622 4.640 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.081 -2.942 5.453 1.00 0.00 H new ATOM 0 HG SER A 32 2.915 -4.722 4.391 1.00 0.00 H new ATOM 505 N HIS A 33 1.091 -0.536 2.417 1.00 0.00 N ATOM 506 CA HIS A 33 0.706 0.859 2.256 1.00 0.00 C ATOM 507 C HIS A 33 -0.579 0.961 1.512 1.00 0.00 C ATOM 508 O HIS A 33 -1.393 1.845 1.793 1.00 0.00 O ATOM 509 CB HIS A 33 1.730 1.658 1.499 1.00 0.00 C ATOM 510 CG HIS A 33 2.764 2.373 2.293 1.00 0.00 C ATOM 511 ND1 HIS A 33 2.502 3.109 3.428 1.00 0.00 N ATOM 512 CD2 HIS A 33 4.016 2.621 1.978 1.00 0.00 C ATOM 513 CE1 HIS A 33 3.621 3.786 3.738 1.00 0.00 C ATOM 514 NE2 HIS A 33 4.584 3.520 2.870 1.00 0.00 N ATOM 0 H HIS A 33 1.824 -0.848 1.780 1.00 0.00 H new ATOM 0 HA HIS A 33 0.613 1.263 3.264 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.240 0.985 0.810 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.202 2.394 0.893 1.00 0.00 H new ATOM 0 HD1 HIS A 33 1.620 3.135 3.940 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.534 2.183 1.137 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.721 4.455 4.580 1.00 0.00 H new ATOM 522 N TRP A 34 -0.745 0.086 0.535 1.00 0.00 N ATOM 523 CA TRP A 34 -1.866 0.018 -0.250 1.00 0.00 C ATOM 524 C TRP A 34 -3.068 -0.298 0.616 1.00 0.00 C ATOM 525 O TRP A 34 -3.079 -1.278 1.370 1.00 0.00 O ATOM 526 CB TRP A 34 -1.585 -1.052 -1.239 1.00 0.00 C ATOM 527 CG TRP A 34 -0.531 -0.758 -2.210 1.00 0.00 C ATOM 528 CD1 TRP A 34 0.619 -0.079 -2.056 1.00 0.00 C ATOM 529 CD2 TRP A 34 -0.543 -1.228 -3.490 1.00 0.00 C ATOM 530 NE1 TRP A 34 1.282 -0.085 -3.213 1.00 0.00 N ATOM 531 CE2 TRP A 34 0.582 -0.792 -4.128 1.00 0.00 C ATOM 532 CE3 TRP A 34 -1.435 -1.963 -4.122 1.00 0.00 C ATOM 533 CZ2 TRP A 34 0.845 -1.098 -5.460 1.00 0.00 C ATOM 534 CZ3 TRP A 34 -1.234 -2.301 -5.442 1.00 0.00 C ATOM 535 CH2 TRP A 34 -0.088 -1.859 -6.111 1.00 0.00 C ATOM 0 H TRP A 34 -0.040 -0.611 0.293 1.00 0.00 H new ATOM 0 HA TRP A 34 -2.094 0.955 -0.759 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -1.313 -1.959 -0.698 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.504 -1.269 -1.783 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.952 0.394 -1.144 1.00 0.00 H new ATOM 0 HE1 TRP A 34 2.178 0.373 -3.381 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.322 -2.300 -3.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 1.740 -0.752 -5.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.962 -2.908 -5.961 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.062 -2.120 -7.148 1.00 0.00 H new ATOM 546 N LYS A 35 -4.030 0.567 0.543 1.00 0.00 N ATOM 547 CA LYS A 35 -5.214 0.516 1.374 1.00 0.00 C ATOM 548 C LYS A 35 -6.093 -0.604 0.954 1.00 0.00 C ATOM 549 O LYS A 35 -6.820 -0.519 -0.008 1.00 0.00 O ATOM 550 CB LYS A 35 -5.981 1.852 1.402 1.00 0.00 C ATOM 551 CG LYS A 35 -5.118 3.118 1.430 1.00 0.00 C ATOM 552 CD LYS A 35 -4.152 3.155 2.601 1.00 0.00 C ATOM 553 CE LYS A 35 -3.258 4.385 2.513 1.00 0.00 C ATOM 554 NZ LYS A 35 -2.191 4.374 3.530 1.00 0.00 N1+ ATOM 0 H LYS A 35 -4.023 1.351 -0.109 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.882 0.336 2.397 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.628 1.896 0.526 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.630 1.858 2.278 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.554 3.187 0.500 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.767 3.992 1.475 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.708 3.168 3.539 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.541 2.253 2.605 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.810 4.436 1.520 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.865 5.282 2.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.661 5.268 3.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.613 4.267 4.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.545 3.580 3.347 1.00 0.00 H new ATOM 568 N VAL A 36 -5.975 -1.637 1.674 1.00 0.00 N ATOM 569 CA VAL A 36 -6.652 -2.848 1.411 1.00 0.00 C ATOM 570 C VAL A 36 -7.941 -2.980 2.225 1.00 0.00 C ATOM 571 O VAL A 36 -7.926 -2.877 3.457 1.00 0.00 O ATOM 572 CB VAL A 36 -5.682 -4.040 1.656 1.00 0.00 C ATOM 573 CG1 VAL A 36 -5.162 -4.086 3.094 1.00 0.00 C ATOM 574 CG2 VAL A 36 -6.282 -5.369 1.233 1.00 0.00 C ATOM 0 H VAL A 36 -5.380 -1.673 2.502 1.00 0.00 H new ATOM 0 HA VAL A 36 -6.963 -2.854 0.366 1.00 0.00 H new ATOM 0 HB VAL A 36 -4.819 -3.863 1.015 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -4.490 -4.936 3.211 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -4.624 -3.165 3.316 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.002 -4.190 3.781 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -5.566 -6.169 1.424 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -7.193 -5.554 1.801 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -6.518 -5.340 0.169 1.00 0.00 H new ATOM 584 N CYS A 37 -9.070 -3.131 1.533 1.00 0.00 N ATOM 585 CA CYS A 37 -10.300 -3.404 2.181 1.00 0.00 C ATOM 586 C CYS A 37 -10.193 -4.741 2.894 1.00 0.00 C ATOM 587 O CYS A 37 -9.736 -5.715 2.287 1.00 0.00 O ATOM 588 CB CYS A 37 -11.345 -3.633 1.167 1.00 0.00 C ATOM 589 SG CYS A 37 -11.656 -2.384 -0.042 1.00 0.00 S ATOM 0 H CYS A 37 -9.132 -3.064 0.517 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.527 -2.572 2.848 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -11.091 -4.550 0.635 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -12.280 -3.819 1.695 1.00 0.00 H new ATOM 594 N PRO A 38 -10.671 -4.847 4.122 1.00 0.00 N ATOM 595 CA PRO A 38 -10.690 -6.125 4.831 1.00 0.00 C ATOM 596 C PRO A 38 -11.699 -7.079 4.175 1.00 0.00 C ATOM 597 O PRO A 38 -11.544 -8.294 4.196 1.00 0.00 O ATOM 598 CB PRO A 38 -11.143 -5.763 6.257 1.00 0.00 C ATOM 599 CG PRO A 38 -11.105 -4.268 6.340 1.00 0.00 C ATOM 600 CD PRO A 38 -11.197 -3.746 4.934 1.00 0.00 C ATOM 0 HA PRO A 38 -9.723 -6.628 4.816 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -12.147 -6.138 6.454 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.484 -6.211 7.001 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.931 -3.894 6.945 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.184 -3.932 6.816 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -12.225 -3.503 4.663 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -10.610 -2.837 4.805 1.00 0.00 H new ATOM 608 N MET A 39 -12.718 -6.490 3.562 1.00 0.00 N ATOM 609 CA MET A 39 -13.781 -7.246 2.918 1.00 0.00 C ATOM 610 C MET A 39 -13.523 -7.512 1.444 1.00 0.00 C ATOM 611 O MET A 39 -13.946 -8.529 0.922 1.00 0.00 O ATOM 612 CB MET A 39 -15.129 -6.548 3.058 1.00 0.00 C ATOM 613 CG MET A 39 -15.737 -6.531 4.468 1.00 0.00 C ATOM 614 SD MET A 39 -14.826 -5.526 5.681 1.00 0.00 S ATOM 615 CE MET A 39 -15.129 -3.861 5.089 1.00 0.00 C ATOM 0 H MET A 39 -12.829 -5.478 3.498 1.00 0.00 H new ATOM 0 HA MET A 39 -13.800 -8.204 3.438 1.00 0.00 H new ATOM 0 HB2 MET A 39 -15.019 -5.518 2.719 1.00 0.00 H new ATOM 0 HB3 MET A 39 -15.837 -7.031 2.385 1.00 0.00 H new ATOM 0 HG2 MET A 39 -16.759 -6.158 4.403 1.00 0.00 H new ATOM 0 HG3 MET A 39 -15.794 -7.555 4.836 1.00 0.00 H new ATOM 0 HE1 MET A 39 -14.815 -3.143 5.846 1.00 0.00 H new ATOM 0 HE2 MET A 39 -14.564 -3.692 4.172 1.00 0.00 H new ATOM 0 HE3 MET A 39 -16.193 -3.734 4.888 1.00 0.00 H new ATOM 625 N CYS A 40 -12.833 -6.611 0.760 1.00 0.00 N ATOM 626 CA CYS A 40 -12.638 -6.807 -0.676 1.00 0.00 C ATOM 627 C CYS A 40 -11.297 -7.429 -0.959 1.00 0.00 C ATOM 628 O CYS A 40 -11.142 -8.133 -1.954 1.00 0.00 O ATOM 629 CB CYS A 40 -12.678 -5.501 -1.456 1.00 0.00 C ATOM 630 SG CYS A 40 -14.207 -4.583 -1.621 1.00 0.00 S ATOM 0 H CYS A 40 -12.412 -5.768 1.152 1.00 0.00 H new ATOM 0 HA CYS A 40 -13.456 -7.455 -0.991 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -11.949 -4.832 -0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -12.323 -5.718 -2.464 1.00 0.00 H new ATOM 635 N SER A 41 -10.321 -7.135 -0.086 1.00 0.00 N ATOM 636 CA SER A 41 -8.923 -7.487 -0.303 1.00 0.00 C ATOM 637 C SER A 41 -8.412 -6.700 -1.527 1.00 0.00 C ATOM 638 O SER A 41 -7.495 -7.100 -2.245 1.00 0.00 O ATOM 639 CB SER A 41 -8.756 -9.001 -0.443 1.00 0.00 C ATOM 640 OG SER A 41 -9.222 -9.662 0.740 1.00 0.00 O ATOM 0 H SER A 41 -10.488 -6.644 0.792 1.00 0.00 H new ATOM 0 HA SER A 41 -8.316 -7.208 0.559 1.00 0.00 H new ATOM 0 HB2 SER A 41 -9.312 -9.357 -1.310 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.707 -9.244 -0.615 1.00 0.00 H new ATOM 0 HG SER A 41 -9.112 -10.630 0.638 1.00 0.00 H new ATOM 646 N GLU A 42 -9.000 -5.524 -1.663 1.00 0.00 N ATOM 647 CA GLU A 42 -8.775 -4.592 -2.693 1.00 0.00 C ATOM 648 C GLU A 42 -7.936 -3.562 -2.109 1.00 0.00 C ATOM 649 O GLU A 42 -8.266 -2.964 -1.101 1.00 0.00 O ATOM 650 CB GLU A 42 -10.088 -4.005 -3.104 1.00 0.00 C ATOM 651 CG GLU A 42 -10.101 -3.071 -4.285 1.00 0.00 C ATOM 652 CD GLU A 42 -11.523 -2.741 -4.676 1.00 0.00 C ATOM 653 OE1 GLU A 42 -12.219 -2.034 -3.929 1.00 0.00 O ATOM 654 OE2 GLU A 42 -11.979 -3.225 -5.739 1.00 0.00 O1- ATOM 0 H GLU A 42 -9.695 -5.195 -0.993 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.307 -5.040 -3.569 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.770 -4.828 -3.320 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -10.497 -3.468 -2.248 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -9.562 -2.156 -4.040 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -9.582 -3.530 -5.126 1.00 0.00 H new ATOM 661 N GLN A 43 -6.882 -3.439 -2.692 1.00 0.00 N ATOM 662 CA GLN A 43 -5.840 -2.575 -2.305 1.00 0.00 C ATOM 663 C GLN A 43 -5.877 -1.345 -3.180 1.00 0.00 C ATOM 664 O GLN A 43 -5.889 -1.439 -4.407 1.00 0.00 O ATOM 665 CB GLN A 43 -4.562 -3.322 -2.556 1.00 0.00 C ATOM 666 CG GLN A 43 -4.468 -4.665 -1.866 1.00 0.00 C ATOM 667 CD GLN A 43 -3.106 -5.307 -2.025 1.00 0.00 C ATOM 668 OE1 GLN A 43 -2.095 -4.630 -2.132 1.00 0.00 O ATOM 669 NE2 GLN A 43 -3.063 -6.607 -2.055 1.00 0.00 N ATOM 0 H GLN A 43 -6.662 -3.970 -3.535 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.928 -2.272 -1.262 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -4.450 -3.472 -3.630 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -3.726 -2.703 -2.232 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -4.685 -4.540 -0.805 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -5.229 -5.332 -2.271 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -3.923 -7.148 -1.963 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -2.169 -7.085 -2.170 1.00 0.00 H new ATOM 678 N PHE A 44 -5.911 -0.227 -2.553 1.00 0.00 N ATOM 679 CA PHE A 44 -5.887 1.049 -3.207 1.00 0.00 C ATOM 680 C PHE A 44 -4.482 1.622 -3.094 1.00 0.00 C ATOM 681 O PHE A 44 -3.825 1.419 -2.080 1.00 0.00 O ATOM 682 CB PHE A 44 -6.896 1.995 -2.546 1.00 0.00 C ATOM 683 CG PHE A 44 -8.354 1.609 -2.736 1.00 0.00 C ATOM 684 CD1 PHE A 44 -8.903 0.524 -2.066 1.00 0.00 C ATOM 685 CD2 PHE A 44 -9.167 2.337 -3.582 1.00 0.00 C ATOM 686 CE1 PHE A 44 -10.226 0.176 -2.238 1.00 0.00 C ATOM 687 CE2 PHE A 44 -10.493 1.997 -3.758 1.00 0.00 C ATOM 688 CZ PHE A 44 -11.022 0.915 -3.084 1.00 0.00 C ATOM 0 H PHE A 44 -5.958 -0.162 -1.536 1.00 0.00 H new ATOM 0 HA PHE A 44 -6.158 0.936 -4.257 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -6.684 2.041 -1.478 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -6.746 2.999 -2.944 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -8.283 -0.057 -1.399 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -8.760 3.184 -4.113 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -10.636 -0.673 -1.711 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -11.116 2.577 -4.423 1.00 0.00 H new ATOM 0 HZ PHE A 44 -12.060 0.648 -3.220 1.00 0.00 H new ATOM 698 N PRO A 45 -3.999 2.335 -4.115 1.00 0.00 N ATOM 699 CA PRO A 45 -2.644 2.897 -4.112 1.00 0.00 C ATOM 700 C PRO A 45 -2.458 3.974 -3.022 1.00 0.00 C ATOM 701 O PRO A 45 -3.434 4.481 -2.469 1.00 0.00 O ATOM 702 CB PRO A 45 -2.515 3.522 -5.513 1.00 0.00 C ATOM 703 CG PRO A 45 -3.913 3.764 -5.953 1.00 0.00 C ATOM 704 CD PRO A 45 -4.732 2.666 -5.349 1.00 0.00 C ATOM 0 HA PRO A 45 -1.889 2.141 -3.896 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.945 4.450 -5.481 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -1.995 2.852 -6.198 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -4.263 4.741 -5.619 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.987 3.753 -7.040 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -5.750 2.994 -5.137 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -4.806 1.807 -6.015 1.00 0.00 H new ATOM 712 N PRO A 46 -1.204 4.356 -2.709 1.00 0.00 N ATOM 713 CA PRO A 46 -0.902 5.385 -1.683 1.00 0.00 C ATOM 714 C PRO A 46 -1.469 6.761 -2.048 1.00 0.00 C ATOM 715 O PRO A 46 -1.575 7.639 -1.199 1.00 0.00 O ATOM 716 CB PRO A 46 0.625 5.446 -1.680 1.00 0.00 C ATOM 717 CG PRO A 46 1.012 4.910 -3.013 1.00 0.00 C ATOM 718 CD PRO A 46 0.033 3.816 -3.295 1.00 0.00 C ATOM 0 HA PRO A 46 -1.344 5.131 -0.720 1.00 0.00 H new ATOM 0 HB2 PRO A 46 0.983 6.466 -1.541 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.046 4.848 -0.872 1.00 0.00 H new ATOM 0 HG2 PRO A 46 0.967 5.686 -3.778 1.00 0.00 H new ATOM 0 HG3 PRO A 46 2.034 4.531 -3.003 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -0.070 3.626 -4.363 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.328 2.875 -2.831 1.00 0.00 H new ATOM 726 N ASP A 47 -1.826 6.929 -3.323 1.00 0.00 N ATOM 727 CA ASP A 47 -2.438 8.164 -3.829 1.00 0.00 C ATOM 728 C ASP A 47 -3.875 8.269 -3.347 1.00 0.00 C ATOM 729 O ASP A 47 -4.513 9.324 -3.446 1.00 0.00 O ATOM 730 CB ASP A 47 -2.416 8.218 -5.360 1.00 0.00 C ATOM 731 CG ASP A 47 -1.028 8.220 -5.952 1.00 0.00 C ATOM 732 OD1 ASP A 47 -0.433 9.301 -6.134 1.00 0.00 O ATOM 733 OD2 ASP A 47 -0.524 7.144 -6.299 1.00 0.00 O1- ATOM 0 H ASP A 47 -1.699 6.212 -4.037 1.00 0.00 H new ATOM 0 HA ASP A 47 -1.854 9.001 -3.446 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -2.966 7.363 -5.752 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -2.942 9.114 -5.690 1.00 0.00 H new ATOM 738 N TYR A 48 -4.388 7.173 -2.840 1.00 0.00 N ATOM 739 CA TYR A 48 -5.667 7.121 -2.291 1.00 0.00 C ATOM 740 C TYR A 48 -5.548 7.493 -0.865 1.00 0.00 C ATOM 741 O TYR A 48 -4.756 6.914 -0.099 1.00 0.00 O ATOM 742 CB TYR A 48 -6.292 5.739 -2.425 1.00 0.00 C ATOM 743 CG TYR A 48 -7.518 5.724 -3.295 1.00 0.00 C ATOM 744 CD1 TYR A 48 -8.762 6.032 -2.769 1.00 0.00 C ATOM 745 CD2 TYR A 48 -7.433 5.408 -4.641 1.00 0.00 C ATOM 746 CE1 TYR A 48 -9.893 6.026 -3.564 1.00 0.00 C ATOM 747 CE2 TYR A 48 -8.555 5.398 -5.443 1.00 0.00 C ATOM 748 CZ TYR A 48 -9.783 5.707 -4.901 1.00 0.00 C ATOM 749 OH TYR A 48 -10.907 5.701 -5.702 1.00 0.00 O ATOM 0 H TYR A 48 -3.891 6.283 -2.811 1.00 0.00 H new ATOM 0 HA TYR A 48 -6.321 7.809 -2.827 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -5.553 5.052 -2.838 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -6.553 5.368 -1.434 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -8.850 6.281 -1.722 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -6.472 5.165 -5.070 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -10.856 6.270 -3.141 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -8.471 5.149 -6.491 1.00 0.00 H new ATOM 0 HH TYR A 48 -10.655 5.456 -6.617 1.00 0.00 H new ATOM 759 N ASP A 49 -6.267 8.474 -0.533 1.00 0.00 N ATOM 760 CA ASP A 49 -6.309 8.993 0.778 1.00 0.00 C ATOM 761 C ASP A 49 -7.000 7.998 1.602 1.00 0.00 C ATOM 762 O ASP A 49 -8.023 7.429 1.181 1.00 0.00 O ATOM 763 CB ASP A 49 -7.087 10.288 0.827 1.00 0.00 C ATOM 764 CG ASP A 49 -6.822 11.090 2.088 1.00 0.00 C ATOM 765 OD1 ASP A 49 -7.177 10.637 3.186 1.00 0.00 O1- ATOM 766 OD2 ASP A 49 -6.232 12.195 1.993 1.00 0.00 O ATOM 0 H ASP A 49 -6.874 8.967 -1.188 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.298 9.194 1.132 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.831 10.893 -0.043 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.153 10.068 0.760 1.00 0.00 H new ATOM 771 N GLN A 50 -6.470 7.772 2.734 1.00 0.00 N ATOM 772 CA GLN A 50 -7.020 6.812 3.627 1.00 0.00 C ATOM 773 C GLN A 50 -8.421 7.234 4.040 1.00 0.00 C ATOM 774 O GLN A 50 -9.277 6.410 4.195 1.00 0.00 O ATOM 775 CB GLN A 50 -6.181 6.637 4.859 1.00 0.00 C ATOM 776 CG GLN A 50 -6.506 5.349 5.558 1.00 0.00 C ATOM 777 CD GLN A 50 -6.075 5.326 6.988 1.00 0.00 C ATOM 778 OE1 GLN A 50 -4.936 4.954 7.305 1.00 0.00 O ATOM 779 NE2 GLN A 50 -6.993 5.660 7.863 1.00 0.00 N ATOM 0 H GLN A 50 -5.636 8.245 3.081 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.048 5.859 3.098 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -5.125 6.651 4.588 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.347 7.474 5.537 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -7.581 5.178 5.507 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -6.027 4.526 5.028 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -7.915 5.959 7.546 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.785 5.620 8.861 1.00 0.00 H new ATOM 788 N GLN A 51 -8.654 8.532 4.135 1.00 0.00 N ATOM 789 CA GLN A 51 -9.947 9.039 4.540 1.00 0.00 C ATOM 790 C GLN A 51 -10.944 8.933 3.404 1.00 0.00 C ATOM 791 O GLN A 51 -12.151 8.904 3.625 1.00 0.00 O ATOM 792 CB GLN A 51 -9.835 10.459 5.070 1.00 0.00 C ATOM 793 CG GLN A 51 -8.944 10.542 6.302 1.00 0.00 C ATOM 794 CD GLN A 51 -9.458 9.708 7.474 1.00 0.00 C ATOM 795 OE1 GLN A 51 -10.757 9.662 7.653 1.00 0.00 O flip ATOM 796 NE2 GLN A 51 -8.674 9.171 8.256 1.00 0.00 N flip ATOM 0 H GLN A 51 -7.960 9.253 3.936 1.00 0.00 H new ATOM 0 HA GLN A 51 -10.319 8.422 5.358 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -9.435 11.106 4.290 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -10.829 10.833 5.316 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -7.940 10.208 6.040 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -8.862 11.583 6.614 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -7.669 9.225 8.088 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -9.029 8.672 9.072 1.00 0.00 H new ATOM 805 N VAL A 52 -10.427 8.851 2.196 1.00 0.00 N ATOM 806 CA VAL A 52 -11.239 8.606 1.023 1.00 0.00 C ATOM 807 C VAL A 52 -11.589 7.113 1.004 1.00 0.00 C ATOM 808 O VAL A 52 -12.728 6.719 0.760 1.00 0.00 O ATOM 809 CB VAL A 52 -10.474 9.037 -0.269 1.00 0.00 C ATOM 810 CG1 VAL A 52 -11.159 8.566 -1.525 1.00 0.00 C ATOM 811 CG2 VAL A 52 -10.351 10.548 -0.322 1.00 0.00 C ATOM 0 H VAL A 52 -9.431 8.952 2.000 1.00 0.00 H new ATOM 0 HA VAL A 52 -12.156 9.195 1.055 1.00 0.00 H new ATOM 0 HB VAL A 52 -9.489 8.572 -0.221 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -10.588 8.891 -2.395 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.222 7.478 -1.519 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -12.163 8.988 -1.572 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -9.816 10.838 -1.226 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.346 10.994 -0.330 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -9.803 10.899 0.552 1.00 0.00 H new ATOM 821 N PHE A 53 -10.604 6.306 1.347 1.00 0.00 N ATOM 822 CA PHE A 53 -10.759 4.867 1.483 1.00 0.00 C ATOM 823 C PHE A 53 -11.719 4.536 2.636 1.00 0.00 C ATOM 824 O PHE A 53 -12.481 3.579 2.559 1.00 0.00 O ATOM 825 CB PHE A 53 -9.377 4.213 1.674 1.00 0.00 C ATOM 826 CG PHE A 53 -9.407 2.777 2.118 1.00 0.00 C ATOM 827 CD1 PHE A 53 -9.779 1.769 1.247 1.00 0.00 C ATOM 828 CD2 PHE A 53 -9.053 2.441 3.417 1.00 0.00 C ATOM 829 CE1 PHE A 53 -9.798 0.456 1.660 1.00 0.00 C ATOM 830 CE2 PHE A 53 -9.071 1.132 3.836 1.00 0.00 C ATOM 831 CZ PHE A 53 -9.443 0.138 2.959 1.00 0.00 C ATOM 0 H PHE A 53 -9.658 6.635 1.542 1.00 0.00 H new ATOM 0 HA PHE A 53 -11.200 4.459 0.573 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.830 4.275 0.733 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -8.816 4.792 2.408 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -10.057 2.015 0.233 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.760 3.218 4.108 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -10.089 -0.324 0.972 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.794 0.884 4.850 1.00 0.00 H new ATOM 0 HZ PHE A 53 -9.458 -0.891 3.285 1.00 0.00 H new ATOM 841 N GLU A 54 -11.704 5.368 3.680 1.00 0.00 N ATOM 842 CA GLU A 54 -12.615 5.240 4.818 1.00 0.00 C ATOM 843 C GLU A 54 -14.058 5.307 4.361 1.00 0.00 C ATOM 844 O GLU A 54 -14.941 4.663 4.943 1.00 0.00 O ATOM 845 CB GLU A 54 -12.341 6.306 5.891 1.00 0.00 C ATOM 846 CG GLU A 54 -11.063 6.071 6.693 1.00 0.00 C ATOM 847 CD GLU A 54 -11.091 4.754 7.419 1.00 0.00 C ATOM 848 OE1 GLU A 54 -12.168 4.374 7.955 1.00 0.00 O ATOM 849 OE2 GLU A 54 -10.057 4.094 7.491 1.00 0.00 O1- ATOM 0 H GLU A 54 -11.057 6.152 3.759 1.00 0.00 H new ATOM 0 HA GLU A 54 -12.436 4.264 5.269 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -12.281 7.282 5.410 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -13.187 6.340 6.578 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -10.204 6.098 6.023 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -10.932 6.879 7.412 1.00 0.00 H new ATOM 856 N ARG A 55 -14.290 6.053 3.291 1.00 0.00 N ATOM 857 CA ARG A 55 -15.612 6.139 2.705 1.00 0.00 C ATOM 858 C ARG A 55 -15.967 4.848 2.002 1.00 0.00 C ATOM 859 O ARG A 55 -17.103 4.406 2.063 1.00 0.00 O ATOM 860 CB ARG A 55 -15.768 7.348 1.773 1.00 0.00 C ATOM 861 CG ARG A 55 -16.216 8.630 2.472 1.00 0.00 C ATOM 862 CD ARG A 55 -15.235 9.107 3.520 1.00 0.00 C ATOM 863 NE ARG A 55 -15.734 10.270 4.256 1.00 0.00 N ATOM 864 CZ ARG A 55 -14.967 11.167 4.896 1.00 0.00 C ATOM 865 NH1 ARG A 55 -13.636 11.104 4.796 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -15.533 12.138 5.606 1.00 0.00 N ATOM 0 H ARG A 55 -13.578 6.606 2.814 1.00 0.00 H new ATOM 0 HA ARG A 55 -16.317 6.292 3.522 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -14.816 7.533 1.276 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.491 7.101 0.995 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -16.353 9.414 1.727 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -17.186 8.462 2.940 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -15.031 8.297 4.220 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.289 9.361 3.041 1.00 0.00 H new ATOM 0 HE ARG A 55 -16.744 10.410 4.285 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.201 10.373 4.233 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -13.055 11.786 5.283 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -16.549 12.201 5.664 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -14.951 12.820 6.093 1.00 0.00 H new ATOM 880 N HIS A 56 -14.978 4.213 1.381 1.00 0.00 N ATOM 881 CA HIS A 56 -15.206 2.928 0.732 1.00 0.00 C ATOM 882 C HIS A 56 -15.526 1.861 1.798 1.00 0.00 C ATOM 883 O HIS A 56 -16.409 1.012 1.598 1.00 0.00 O ATOM 884 CB HIS A 56 -14.009 2.486 -0.176 1.00 0.00 C ATOM 885 CG HIS A 56 -14.242 1.144 -0.842 1.00 0.00 C ATOM 886 ND1 HIS A 56 -14.585 0.956 -2.174 1.00 0.00 N ATOM 887 CD2 HIS A 56 -14.285 -0.038 -0.312 1.00 0.00 C ATOM 888 CE1 HIS A 56 -14.828 -0.373 -2.345 1.00 0.00 C ATOM 889 NE2 HIS A 56 -14.658 -1.032 -1.204 1.00 0.00 N ATOM 0 H HIS A 56 -14.022 4.562 1.314 1.00 0.00 H new ATOM 0 HA HIS A 56 -16.061 3.039 0.065 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -13.841 3.243 -0.942 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -13.102 2.435 0.426 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -14.644 1.679 -2.891 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -14.053 -0.230 0.725 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.119 -0.829 -3.280 1.00 0.00 H new ATOM 897 N VAL A 57 -14.863 1.955 2.946 1.00 0.00 N ATOM 898 CA VAL A 57 -15.071 1.009 4.036 1.00 0.00 C ATOM 899 C VAL A 57 -16.520 1.110 4.473 1.00 0.00 C ATOM 900 O VAL A 57 -17.181 0.121 4.752 1.00 0.00 O ATOM 901 CB VAL A 57 -14.130 1.301 5.240 1.00 0.00 C ATOM 902 CG1 VAL A 57 -14.344 0.285 6.355 1.00 0.00 C ATOM 903 CG2 VAL A 57 -12.680 1.274 4.792 1.00 0.00 C ATOM 0 H VAL A 57 -14.174 2.680 3.146 1.00 0.00 H new ATOM 0 HA VAL A 57 -14.840 0.003 3.686 1.00 0.00 H new ATOM 0 HB VAL A 57 -14.369 2.293 5.623 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -13.675 0.510 7.186 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -15.377 0.334 6.698 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -14.133 -0.716 5.980 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -12.032 1.480 5.644 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -12.443 0.291 4.385 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -12.522 2.032 4.025 1.00 0.00 H new ATOM 913 N GLN A 58 -17.015 2.322 4.428 1.00 0.00 N ATOM 914 CA GLN A 58 -18.378 2.605 4.745 1.00 0.00 C ATOM 915 C GLN A 58 -19.333 2.148 3.658 1.00 0.00 C ATOM 916 O GLN A 58 -20.399 1.697 3.962 1.00 0.00 O ATOM 917 CB GLN A 58 -18.557 4.074 5.069 1.00 0.00 C ATOM 918 CG GLN A 58 -18.001 4.455 6.425 1.00 0.00 C ATOM 919 CD GLN A 58 -18.708 3.731 7.558 1.00 0.00 C ATOM 920 OE1 GLN A 58 -19.695 4.217 8.100 1.00 0.00 O ATOM 921 NE2 GLN A 58 -18.234 2.559 7.909 1.00 0.00 N ATOM 0 H GLN A 58 -16.470 3.144 4.166 1.00 0.00 H new ATOM 0 HA GLN A 58 -18.632 2.028 5.634 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -18.067 4.672 4.301 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -19.618 4.321 5.036 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -16.936 4.225 6.457 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -18.099 5.531 6.567 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -17.411 2.180 7.440 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -18.688 2.027 8.651 1.00 0.00 H new ATOM 930 N THR A 59 -18.937 2.236 2.399 1.00 0.00 N ATOM 931 CA THR A 59 -19.789 1.803 1.301 1.00 0.00 C ATOM 932 C THR A 59 -20.016 0.304 1.322 1.00 0.00 C ATOM 933 O THR A 59 -21.054 -0.173 0.867 1.00 0.00 O ATOM 934 CB THR A 59 -19.313 2.286 -0.099 1.00 0.00 C ATOM 935 OG1 THR A 59 -17.957 1.881 -0.377 1.00 0.00 O ATOM 936 CG2 THR A 59 -19.422 3.790 -0.187 1.00 0.00 C ATOM 0 H THR A 59 -18.030 2.604 2.111 1.00 0.00 H new ATOM 0 HA THR A 59 -20.747 2.295 1.471 1.00 0.00 H new ATOM 0 HB THR A 59 -19.959 1.822 -0.844 1.00 0.00 H new ATOM 0 HG1 THR A 59 -17.594 1.401 0.396 1.00 0.00 H new ATOM 0 HG21 THR A 59 -19.087 4.122 -1.170 1.00 0.00 H new ATOM 0 HG22 THR A 59 -20.459 4.089 -0.037 1.00 0.00 H new ATOM 0 HG23 THR A 59 -18.798 4.246 0.582 1.00 0.00 H new ATOM 944 N HIS A 60 -19.051 -0.433 1.893 1.00 0.00 N ATOM 945 CA HIS A 60 -19.215 -1.866 2.096 1.00 0.00 C ATOM 946 C HIS A 60 -20.368 -2.105 3.050 1.00 0.00 C ATOM 947 O HIS A 60 -21.193 -2.994 2.853 1.00 0.00 O ATOM 948 CB HIS A 60 -18.006 -2.497 2.771 1.00 0.00 C ATOM 949 CG HIS A 60 -16.770 -2.767 1.971 1.00 0.00 C ATOM 950 ND1 HIS A 60 -15.576 -2.151 1.987 1.00 0.00 N flip ATOM 951 CD2 HIS A 60 -16.575 -3.954 1.327 1.00 0.00 C flip ATOM 952 CE1 HIS A 60 -14.617 -2.982 1.401 1.00 0.00 C flip ATOM 953 NE2 HIS A 60 -15.283 -4.041 1.012 1.00 0.00 N flip ATOM 0 H HIS A 60 -18.160 -0.058 2.217 1.00 0.00 H new ATOM 0 HA HIS A 60 -19.370 -2.301 1.109 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -17.722 -1.851 3.602 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -18.330 -3.445 3.201 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -17.333 -4.692 1.111 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -13.559 -2.793 1.293 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -14.864 -4.835 0.527 1.00 0.00 H new ATOM 961 N PHE A 61 -20.419 -1.275 4.087 1.00 0.00 N ATOM 962 CA PHE A 61 -21.401 -1.431 5.135 1.00 0.00 C ATOM 963 C PHE A 61 -22.686 -0.764 4.774 1.00 0.00 C ATOM 964 O PHE A 61 -23.750 -1.140 5.266 1.00 0.00 O ATOM 965 CB PHE A 61 -20.860 -0.944 6.474 1.00 0.00 C ATOM 966 CG PHE A 61 -19.826 -1.864 7.051 1.00 0.00 C ATOM 967 CD1 PHE A 61 -20.210 -2.978 7.775 1.00 0.00 C ATOM 968 CD2 PHE A 61 -18.480 -1.622 6.873 1.00 0.00 C ATOM 969 CE1 PHE A 61 -19.269 -3.831 8.311 1.00 0.00 C ATOM 970 CE2 PHE A 61 -17.532 -2.470 7.405 1.00 0.00 C ATOM 971 CZ PHE A 61 -17.927 -3.577 8.127 1.00 0.00 C ATOM 0 H PHE A 61 -19.785 -0.486 4.217 1.00 0.00 H new ATOM 0 HA PHE A 61 -21.612 -2.495 5.243 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -20.427 0.048 6.347 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -21.685 -0.844 7.179 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -21.260 -3.182 7.922 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -18.164 -0.757 6.309 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -19.583 -4.697 8.874 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -16.482 -2.268 7.257 1.00 0.00 H new ATOM 0 HZ PHE A 61 -17.187 -4.242 8.547 1.00 0.00 H new ATOM 981 N ASP A 62 -22.588 0.217 3.909 1.00 0.00 N ATOM 982 CA ASP A 62 -23.750 0.884 3.377 1.00 0.00 C ATOM 983 C ASP A 62 -24.473 -0.097 2.533 1.00 0.00 C ATOM 984 O ASP A 62 -25.615 -0.441 2.777 1.00 0.00 O ATOM 985 CB ASP A 62 -23.341 2.103 2.545 1.00 0.00 C ATOM 986 CG ASP A 62 -24.501 2.723 1.802 1.00 0.00 C ATOM 987 OD1 ASP A 62 -25.280 3.488 2.399 1.00 0.00 O ATOM 988 OD2 ASP A 62 -24.654 2.444 0.611 1.00 0.00 O1- ATOM 0 H ASP A 62 -21.701 0.574 3.555 1.00 0.00 H new ATOM 0 HA ASP A 62 -24.387 1.241 4.186 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -22.894 2.851 3.200 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -22.574 1.807 1.829 1.00 0.00 H new ATOM 993 N GLN A 63 -23.756 -0.542 1.560 1.00 0.00 N ATOM 994 CA GLN A 63 -24.136 -1.573 0.617 1.00 0.00 C ATOM 995 C GLN A 63 -25.306 -1.135 -0.313 1.00 0.00 C ATOM 996 O GLN A 63 -25.714 -1.875 -1.199 1.00 0.00 O ATOM 997 CB GLN A 63 -24.444 -2.898 1.357 1.00 0.00 C ATOM 998 CG GLN A 63 -24.551 -4.124 0.462 1.00 0.00 C ATOM 999 CD GLN A 63 -24.885 -5.399 1.214 1.00 0.00 C ATOM 1000 OE1 GLN A 63 -24.492 -5.495 2.452 1.00 0.00 O flip ATOM 1001 NE2 GLN A 63 -25.515 -6.302 0.667 1.00 0.00 N flip ATOM 0 H GLN A 63 -22.821 -0.179 1.377 1.00 0.00 H new ATOM 0 HA GLN A 63 -23.284 -1.743 -0.042 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -23.663 -3.074 2.097 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -25.380 -2.783 1.903 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -25.317 -3.946 -0.293 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -23.608 -4.261 -0.067 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -25.811 -6.202 -0.304 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -25.742 -7.152 1.184 1.00 0.00 H new ATOM 1010 N ASN A 64 -25.787 0.078 -0.145 1.00 0.00 N ATOM 1011 CA ASN A 64 -26.905 0.572 -0.931 1.00 0.00 C ATOM 1012 C ASN A 64 -26.366 1.143 -2.201 1.00 0.00 C ATOM 1013 O ASN A 64 -26.789 0.774 -3.294 1.00 0.00 O ATOM 1014 CB ASN A 64 -27.701 1.681 -0.199 1.00 0.00 C ATOM 1015 CG ASN A 64 -28.302 1.267 1.134 1.00 0.00 C ATOM 1016 OD1 ASN A 64 -27.615 1.555 2.205 1.00 0.00 O flip ATOM 1017 ND2 ASN A 64 -29.423 0.758 1.201 1.00 0.00 N flip ATOM 0 H ASN A 64 -25.421 0.747 0.533 1.00 0.00 H new ATOM 0 HA ASN A 64 -27.583 -0.262 -1.110 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -27.041 2.532 -0.034 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -28.504 2.022 -0.852 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -29.938 0.543 0.347 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -29.836 0.552 2.111 1.00 0.00 H new ATOM 1024 N VAL A 65 -25.380 2.018 -2.055 1.00 0.00 N ATOM 1025 CA VAL A 65 -24.770 2.680 -3.202 1.00 0.00 C ATOM 1026 C VAL A 65 -23.767 1.787 -3.905 1.00 0.00 C ATOM 1027 O VAL A 65 -23.429 2.009 -5.067 1.00 0.00 O ATOM 1028 CB VAL A 65 -24.125 4.051 -2.841 1.00 0.00 C ATOM 1029 CG1 VAL A 65 -25.171 5.023 -2.325 1.00 0.00 C ATOM 1030 CG2 VAL A 65 -23.002 3.889 -1.816 1.00 0.00 C ATOM 0 H VAL A 65 -24.985 2.286 -1.154 1.00 0.00 H new ATOM 0 HA VAL A 65 -25.589 2.883 -3.893 1.00 0.00 H new ATOM 0 HB VAL A 65 -23.692 4.457 -3.755 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -24.696 5.973 -2.080 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -25.928 5.184 -3.092 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -25.641 4.611 -1.432 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -22.575 4.865 -1.587 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -23.403 3.446 -0.904 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -22.227 3.240 -2.225 1.00 0.00 H new ATOM 1040 N LEU A 66 -23.356 0.767 -3.190 1.00 0.00 N ATOM 1041 CA LEU A 66 -22.369 -0.239 -3.620 1.00 0.00 C ATOM 1042 C LEU A 66 -20.998 0.344 -3.988 1.00 0.00 C ATOM 1043 O LEU A 66 -20.063 0.310 -3.181 1.00 0.00 O ATOM 1044 CB LEU A 66 -22.924 -1.146 -4.737 1.00 0.00 C ATOM 1045 CG LEU A 66 -24.081 -2.084 -4.350 1.00 0.00 C ATOM 1046 CD1 LEU A 66 -24.603 -2.812 -5.576 1.00 0.00 C ATOM 1047 CD2 LEU A 66 -23.617 -3.102 -3.311 1.00 0.00 C ATOM 0 H LEU A 66 -23.706 0.593 -2.248 1.00 0.00 H new ATOM 0 HA LEU A 66 -22.191 -0.859 -2.741 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -23.260 -0.511 -5.557 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -22.105 -1.755 -5.120 1.00 0.00 H new ATOM 0 HG LEU A 66 -24.882 -1.480 -3.924 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -25.421 -3.472 -5.287 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -24.963 -2.086 -6.305 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -23.800 -3.402 -6.018 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -24.447 -3.758 -3.048 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -22.801 -3.696 -3.723 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -23.271 -2.580 -2.419 1.00 0.00 H new ATOM 1059 N ASN A 67 -20.926 0.881 -5.180 1.00 0.00 N ATOM 1060 CA ASN A 67 -19.716 1.471 -5.785 1.00 0.00 C ATOM 1061 C ASN A 67 -18.518 0.525 -5.765 1.00 0.00 C ATOM 1062 O ASN A 67 -17.684 0.549 -4.839 1.00 0.00 O ATOM 1063 CB ASN A 67 -19.349 2.843 -5.190 1.00 0.00 C ATOM 1064 CG ASN A 67 -20.363 3.934 -5.485 1.00 0.00 C ATOM 1065 OD1 ASN A 67 -21.300 4.156 -4.724 1.00 0.00 O ATOM 1066 ND2 ASN A 67 -20.185 4.620 -6.581 1.00 0.00 N ATOM 0 H ASN A 67 -21.736 0.930 -5.798 1.00 0.00 H new ATOM 0 HA ASN A 67 -19.978 1.637 -6.830 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -19.242 2.743 -4.110 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -18.378 3.149 -5.579 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -20.835 5.366 -6.827 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -19.396 4.410 -7.192 1.00 0.00 H new ATOM 1073 N PHE A 68 -18.431 -0.298 -6.782 1.00 0.00 N ATOM 1074 CA PHE A 68 -17.401 -1.294 -6.894 1.00 0.00 C ATOM 1075 C PHE A 68 -16.708 -1.150 -8.234 1.00 0.00 C ATOM 1076 O PHE A 68 -17.018 -0.220 -9.000 1.00 0.00 O ATOM 1077 CB PHE A 68 -18.006 -2.706 -6.723 1.00 0.00 C ATOM 1078 CG PHE A 68 -19.206 -3.001 -7.611 1.00 0.00 C ATOM 1079 CD1 PHE A 68 -19.046 -3.375 -8.932 1.00 0.00 C ATOM 1080 CD2 PHE A 68 -20.490 -2.900 -7.109 1.00 0.00 C ATOM 1081 CE1 PHE A 68 -20.131 -3.641 -9.731 1.00 0.00 C ATOM 1082 CE2 PHE A 68 -21.584 -3.166 -7.908 1.00 0.00 C ATOM 1083 CZ PHE A 68 -21.404 -3.539 -9.220 1.00 0.00 C ATOM 0 H PHE A 68 -19.085 -0.292 -7.565 1.00 0.00 H new ATOM 0 HA PHE A 68 -16.663 -1.152 -6.105 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -17.231 -3.445 -6.927 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -18.302 -2.835 -5.682 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -18.051 -3.460 -9.343 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -20.639 -2.610 -6.080 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -19.985 -3.930 -10.761 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -22.582 -3.081 -7.503 1.00 0.00 H new ATOM 0 HZ PHE A 68 -22.258 -3.751 -9.846 1.00 0.00 H new ATOM 1093 N ASP A 69 -15.800 -2.035 -8.519 1.00 0.00 N ATOM 1094 CA ASP A 69 -15.062 -2.001 -9.769 1.00 0.00 C ATOM 1095 C ASP A 69 -15.930 -2.549 -10.895 1.00 0.00 C ATOM 1096 O ASP A 69 -16.144 -1.840 -11.895 1.00 0.00 O ATOM 1097 CB ASP A 69 -13.693 -2.741 -9.685 1.00 0.00 C ATOM 1098 CG ASP A 69 -13.757 -4.261 -9.784 1.00 0.00 C ATOM 1099 OD1 ASP A 69 -14.215 -4.934 -8.829 1.00 0.00 O ATOM 1100 OD2 ASP A 69 -13.295 -4.816 -10.815 1.00 0.00 O1- ATOM 1101 OXT ASP A 69 -16.487 -3.650 -10.754 1.00 0.00 O ATOM 0 H ASP A 69 -15.542 -2.804 -7.900 1.00 0.00 H new ATOM 0 HA ASP A 69 -14.820 -0.960 -9.982 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -13.050 -2.370 -10.483 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -13.215 -2.476 -8.742 1.00 0.00 H new TER 1106 ASP A 69 HETATM 1107 ZN ZN A 101 6.282 2.865 3.623 1.00 0.00 ZN HETATM 1108 ZN ZN A 102 -13.874 -2.649 -0.437 1.00 0.00 ZN