USER MOD reduce.3.24.130724 H: found=0, std=0, add=627, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 629 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 19 GLN : amide:sc= -0.02 K(o=-1.3,f=-2.3) USER MOD Set 1.2: A 22 GLN : amide:sc= -1.43! X(o=-1.3!,f=-1.3) USER MOD Set 1.3: A 88 HIS : no HE2:sc= 0.143 K(o=-1.3,f=-3) USER MOD Set 2.1: A 17 SER OG : rot 94:sc= 0.00813 USER MOD Set 2.2: A 20 GLN : amide:sc= -2.87! C(o=-2.9!,f=-3.9!) USER MOD Single : A 7 THR OG1 : rot -34:sc= 0.599 USER MOD Single : A 14 ASN : amide:sc= -0.296 K(o=-0.3,f=-1.3!) USER MOD Single : A 21 GLN :FLIP amide:sc= 1.16 F(o=-0.67,f=1.2) USER MOD Single : A 23 GLN : amide:sc= -0.784 K(o=-0.78,f=-2.4!) USER MOD Single : A 24 THR OG1 : rot 170:sc= 0 USER MOD Single : A 27 THR OG1 : rot 86:sc= 0.672 USER MOD Single : A 33 THR OG1 : rot 71:sc= 0.0566 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= -0.987 USER MOD Single : A 49 THR OG1 : rot 168:sc= -2.3! USER MOD Single : A 52 LYS NZ :NH3+ -105:sc= -1.03 (180deg=-3.28!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.226 USER MOD Single : A 66 ASN : amide:sc= -0.213 K(o=-0.21,f=-1.8!) USER MOD Single : A 67 THR OG1 : rot 70:sc= 0.22 USER MOD Single : A 69 THR OG1 : rot -150:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= -0.0607 X(o=-0.061,f=-0.0078) USER MOD Single : A 71 ASN : amide:sc= -6.6! C(o=-6.6!,f=-11!) USER MOD Single : A 72 THR OG1 : rot -65:sc= 0.0437 USER MOD Single : A 84 HIS : no HD1:sc= -0.621 K(o=-0.62,f=-1.2) USER MOD Single : A 86 THR OG1 : rot 180:sc= 0.711 USER MOD Single : A 91 THR OG1 : rot 89:sc= 1.02 USER MOD Single : A 92 GLN : amide:sc= -0.151 X(o=-0.15,f=0) USER MOD Single : A 93 HIS : no HD1:sc= -0.163 K(o=-0.16,f=-0.75) USER MOD Single : A 95 HIS : no HE2:sc= -0.21 K(o=-0.21,f=-3.3!) USER MOD Single : A 96 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ALA A 5 10.060 -5.330 -7.944 1.00 0.62 N ATOM 42 CA ALA A 5 9.632 -3.963 -7.693 1.00 0.56 C ATOM 43 C ALA A 5 9.907 -3.565 -6.250 1.00 0.49 C ATOM 44 O ALA A 5 9.681 -2.427 -5.858 1.00 0.45 O ATOM 45 CB ALA A 5 8.162 -3.795 -8.025 1.00 0.59 C ATOM 0 HA ALA A 5 10.208 -3.302 -8.341 1.00 0.56 H new ATOM 0 HB1 ALA A 5 7.860 -2.766 -7.831 1.00 0.59 H new ATOM 0 HB2 ALA A 5 7.998 -4.029 -9.077 1.00 0.59 H new ATOM 0 HB3 ALA A 5 7.570 -4.469 -7.406 1.00 0.59 H new ATOM 51 N ALA A 6 10.438 -4.498 -5.474 1.00 0.50 N ATOM 52 CA ALA A 6 10.808 -4.229 -4.095 1.00 0.46 C ATOM 53 C ALA A 6 12.158 -3.540 -4.051 1.00 0.48 C ATOM 54 O ALA A 6 12.545 -2.953 -3.042 1.00 0.56 O ATOM 55 CB ALA A 6 10.835 -5.522 -3.304 1.00 0.51 C ATOM 0 H ALA A 6 10.623 -5.453 -5.780 1.00 0.50 H new ATOM 0 HA ALA A 6 10.068 -3.568 -3.644 1.00 0.46 H new ATOM 0 HB1 ALA A 6 11.113 -5.311 -2.271 1.00 0.51 H new ATOM 0 HB2 ALA A 6 9.848 -5.983 -3.327 1.00 0.51 H new ATOM 0 HB3 ALA A 6 11.564 -6.203 -3.744 1.00 0.51 H new ATOM 61 N THR A 7 12.859 -3.592 -5.167 1.00 0.52 N ATOM 62 CA THR A 7 14.101 -2.872 -5.302 1.00 0.52 C ATOM 63 C THR A 7 13.879 -1.682 -6.222 1.00 0.50 C ATOM 64 O THR A 7 14.816 -0.984 -6.611 1.00 0.51 O ATOM 65 CB THR A 7 15.256 -3.768 -5.801 1.00 0.61 C ATOM 66 OG1 THR A 7 16.488 -3.031 -5.825 1.00 0.64 O ATOM 67 CG2 THR A 7 14.980 -4.339 -7.183 1.00 0.69 C ATOM 0 H THR A 7 12.586 -4.127 -5.991 1.00 0.52 H new ATOM 0 HA THR A 7 14.408 -2.522 -4.316 1.00 0.52 H new ATOM 0 HB THR A 7 15.339 -4.600 -5.102 1.00 0.61 H new ATOM 0 HG1 THR A 7 16.305 -2.096 -6.053 1.00 0.64 H new ATOM 0 HG21 THR A 7 15.819 -4.962 -7.493 1.00 0.69 H new ATOM 0 HG22 THR A 7 14.072 -4.941 -7.153 1.00 0.69 H new ATOM 0 HG23 THR A 7 14.851 -3.523 -7.895 1.00 0.69 H new ATOM 75 N ASP A 8 12.612 -1.449 -6.561 1.00 0.49 N ATOM 76 CA ASP A 8 12.207 -0.253 -7.276 1.00 0.48 C ATOM 77 C ASP A 8 11.454 0.639 -6.335 1.00 0.40 C ATOM 78 O ASP A 8 11.519 1.861 -6.409 1.00 0.40 O ATOM 79 CB ASP A 8 11.276 -0.578 -8.425 1.00 0.54 C ATOM 80 CG ASP A 8 11.913 -0.347 -9.776 1.00 0.64 C ATOM 81 OD1 ASP A 8 12.702 -1.201 -10.224 1.00 0.75 O ATOM 82 OD2 ASP A 8 11.635 0.701 -10.391 1.00 0.73 O ATOM 0 H ASP A 8 11.844 -2.085 -6.346 1.00 0.49 H new ATOM 0 HA ASP A 8 13.107 0.224 -7.664 1.00 0.48 H new ATOM 0 HB2 ASP A 8 10.962 -1.619 -8.349 1.00 0.54 H new ATOM 0 HB3 ASP A 8 10.377 0.033 -8.343 1.00 0.54 H new ATOM 87 N LEU A 9 10.722 0.002 -5.448 1.00 0.36 N ATOM 88 CA LEU A 9 9.966 0.707 -4.455 1.00 0.30 C ATOM 89 C LEU A 9 10.908 1.362 -3.486 1.00 0.28 C ATOM 90 O LEU A 9 10.909 2.576 -3.302 1.00 0.26 O ATOM 91 CB LEU A 9 9.094 -0.236 -3.665 1.00 0.29 C ATOM 92 CG LEU A 9 8.495 0.419 -2.432 1.00 0.25 C ATOM 93 CD1 LEU A 9 7.472 1.468 -2.839 1.00 0.24 C ATOM 94 CD2 LEU A 9 7.925 -0.629 -1.501 1.00 0.26 C ATOM 0 H LEU A 9 10.639 -1.013 -5.400 1.00 0.36 H new ATOM 0 HA LEU A 9 9.345 1.441 -4.968 1.00 0.30 H new ATOM 0 HB2 LEU A 9 8.291 -0.604 -4.303 1.00 0.29 H new ATOM 0 HB3 LEU A 9 9.682 -1.102 -3.362 1.00 0.29 H new ATOM 0 HG LEU A 9 9.278 0.937 -1.878 1.00 0.25 H new ATOM 0 HD11 LEU A 9 7.050 1.930 -1.947 1.00 0.24 H new ATOM 0 HD12 LEU A 9 7.956 2.231 -3.448 1.00 0.24 H new ATOM 0 HD13 LEU A 9 6.676 0.996 -3.414 1.00 0.24 H new ATOM 0 HD21 LEU A 9 7.500 -0.143 -0.623 1.00 0.26 H new ATOM 0 HD22 LEU A 9 7.146 -1.190 -2.018 1.00 0.26 H new ATOM 0 HD23 LEU A 9 8.718 -1.310 -1.191 1.00 0.26 H new ATOM 106 N ALA A 10 11.719 0.514 -2.877 1.00 0.31 N ATOM 107 CA ALA A 10 12.761 0.957 -1.967 1.00 0.32 C ATOM 108 C ALA A 10 13.754 1.846 -2.696 1.00 0.35 C ATOM 109 O ALA A 10 14.618 2.443 -2.083 1.00 0.39 O ATOM 110 CB ALA A 10 13.449 -0.238 -1.332 1.00 0.42 C ATOM 0 H ALA A 10 11.674 -0.498 -2.999 1.00 0.31 H new ATOM 0 HA ALA A 10 12.309 1.545 -1.169 1.00 0.32 H new ATOM 0 HB1 ALA A 10 14.227 0.109 -0.653 1.00 0.42 H new ATOM 0 HB2 ALA A 10 12.718 -0.826 -0.777 1.00 0.42 H new ATOM 0 HB3 ALA A 10 13.896 -0.856 -2.110 1.00 0.42 H new ATOM 116 N ALA A 11 13.582 1.971 -4.004 1.00 0.36 N ATOM 117 CA ALA A 11 14.392 2.862 -4.799 1.00 0.41 C ATOM 118 C ALA A 11 13.878 4.284 -4.642 1.00 0.39 C ATOM 119 O ALA A 11 14.659 5.235 -4.624 1.00 0.44 O ATOM 120 CB ALA A 11 14.364 2.444 -6.248 1.00 0.51 C ATOM 0 H ALA A 11 12.879 1.457 -4.535 1.00 0.36 H new ATOM 0 HA ALA A 11 15.425 2.816 -4.454 1.00 0.41 H new ATOM 0 HB1 ALA A 11 14.979 3.125 -6.835 1.00 0.51 H new ATOM 0 HB2 ALA A 11 14.754 1.430 -6.342 1.00 0.51 H new ATOM 0 HB3 ALA A 11 13.338 2.474 -6.615 1.00 0.51 H new ATOM 126 N ARG A 12 12.554 4.432 -4.527 1.00 0.36 N ATOM 127 CA ARG A 12 11.953 5.718 -4.204 1.00 0.41 C ATOM 128 C ARG A 12 12.315 6.125 -2.785 1.00 0.34 C ATOM 129 O ARG A 12 12.478 7.302 -2.479 1.00 0.38 O ATOM 130 CB ARG A 12 10.430 5.616 -4.287 1.00 0.54 C ATOM 131 CG ARG A 12 9.835 5.693 -5.671 1.00 0.68 C ATOM 132 CD ARG A 12 9.967 4.384 -6.408 1.00 0.64 C ATOM 133 NE ARG A 12 8.960 4.256 -7.459 1.00 1.29 N ATOM 134 CZ ARG A 12 9.097 3.513 -8.556 1.00 1.49 C ATOM 135 NH1 ARG A 12 10.205 2.806 -8.764 1.00 1.30 N ATOM 136 NH2 ARG A 12 8.116 3.475 -9.449 1.00 2.35 N ATOM 0 H ARG A 12 11.883 3.674 -4.654 1.00 0.36 H new ATOM 0 HA ARG A 12 12.326 6.455 -4.915 1.00 0.41 H new ATOM 0 HB2 ARG A 12 10.124 4.673 -3.834 1.00 0.54 H new ATOM 0 HB3 ARG A 12 9.999 6.415 -3.683 1.00 0.54 H new ATOM 0 HG2 ARG A 12 8.782 5.966 -5.600 1.00 0.68 H new ATOM 0 HG3 ARG A 12 10.331 6.481 -6.237 1.00 0.68 H new ATOM 0 HD2 ARG A 12 10.962 4.311 -6.846 1.00 0.64 H new ATOM 0 HD3 ARG A 12 9.867 3.558 -5.704 1.00 0.64 H new ATOM 0 HE ARG A 12 8.088 4.773 -7.344 1.00 1.29 H new ATOM 0 HH11 ARG A 12 10.961 2.829 -8.080 1.00 1.30 H new ATOM 0 HH12 ARG A 12 10.298 2.241 -9.608 1.00 1.30 H new ATOM 0 HH21 ARG A 12 7.263 4.013 -9.293 1.00 2.35 H new ATOM 0 HH22 ARG A 12 8.215 2.908 -10.291 1.00 2.35 H new ATOM 150 N LEU A 13 12.442 5.118 -1.937 1.00 0.29 N ATOM 151 CA LEU A 13 12.572 5.312 -0.497 1.00 0.28 C ATOM 152 C LEU A 13 14.006 5.583 -0.123 1.00 0.31 C ATOM 153 O LEU A 13 14.307 6.466 0.673 1.00 0.33 O ATOM 154 CB LEU A 13 12.074 4.069 0.235 1.00 0.27 C ATOM 155 CG LEU A 13 10.550 3.943 0.406 1.00 0.27 C ATOM 156 CD1 LEU A 13 9.812 4.297 -0.862 1.00 0.74 C ATOM 157 CD2 LEU A 13 10.185 2.543 0.852 1.00 0.70 C ATOM 0 H LEU A 13 12.458 4.140 -2.225 1.00 0.29 H new ATOM 0 HA LEU A 13 11.970 6.173 -0.206 1.00 0.28 H new ATOM 0 HB2 LEU A 13 12.432 3.190 -0.301 1.00 0.27 H new ATOM 0 HB3 LEU A 13 12.532 4.048 1.224 1.00 0.27 H new ATOM 0 HG LEU A 13 10.246 4.654 1.174 1.00 0.27 H new ATOM 0 HD11 LEU A 13 8.739 4.195 -0.699 1.00 0.74 H new ATOM 0 HD12 LEU A 13 10.041 5.326 -1.141 1.00 0.74 H new ATOM 0 HD13 LEU A 13 10.123 3.626 -1.663 1.00 0.74 H new ATOM 0 HD21 LEU A 13 9.104 2.469 0.969 1.00 0.70 H new ATOM 0 HD22 LEU A 13 10.519 1.824 0.104 1.00 0.70 H new ATOM 0 HD23 LEU A 13 10.669 2.327 1.805 1.00 0.70 H new ATOM 169 N ASN A 14 14.875 4.788 -0.690 1.00 0.35 N ATOM 170 CA ASN A 14 16.310 4.959 -0.545 1.00 0.41 C ATOM 171 C ASN A 14 16.722 6.382 -0.892 1.00 0.43 C ATOM 172 O ASN A 14 16.436 6.873 -1.984 1.00 0.84 O ATOM 173 CB ASN A 14 17.008 3.957 -1.453 1.00 0.52 C ATOM 174 CG ASN A 14 17.326 2.651 -0.751 1.00 0.81 C ATOM 175 OD1 ASN A 14 17.606 2.624 0.446 1.00 1.39 O ATOM 176 ND2 ASN A 14 17.274 1.555 -1.491 1.00 0.65 N ATOM 0 H ASN A 14 14.611 3.994 -1.273 1.00 0.35 H new ATOM 0 HA ASN A 14 16.600 4.781 0.491 1.00 0.41 H new ATOM 0 HB2 ASN A 14 16.376 3.755 -2.318 1.00 0.52 H new ATOM 0 HB3 ASN A 14 17.932 4.396 -1.829 1.00 0.52 H new ATOM 0 HD21 ASN A 14 17.470 0.646 -1.071 1.00 0.65 H new ATOM 0 HD22 ASN A 14 17.038 1.619 -2.481 1.00 0.65 H new ATOM 183 N GLY A 15 17.391 7.035 0.043 1.00 0.48 N ATOM 184 CA GLY A 15 17.724 8.431 -0.120 1.00 0.49 C ATOM 185 C GLY A 15 16.825 9.324 0.704 1.00 0.46 C ATOM 186 O GLY A 15 17.125 10.502 0.921 1.00 0.56 O ATOM 0 H GLY A 15 17.711 6.619 0.918 1.00 0.48 H new ATOM 0 HA2 GLY A 15 18.762 8.593 0.171 1.00 0.49 H new ATOM 0 HA3 GLY A 15 17.641 8.704 -1.172 1.00 0.49 H new ATOM 190 N LEU A 16 15.719 8.765 1.163 1.00 0.38 N ATOM 191 CA LEU A 16 14.737 9.522 1.916 1.00 0.35 C ATOM 192 C LEU A 16 14.783 9.179 3.392 1.00 0.35 C ATOM 193 O LEU A 16 15.434 8.223 3.809 1.00 0.37 O ATOM 194 CB LEU A 16 13.322 9.266 1.381 1.00 0.32 C ATOM 195 CG LEU A 16 12.900 10.123 0.196 1.00 0.35 C ATOM 196 CD1 LEU A 16 13.062 11.576 0.557 1.00 0.94 C ATOM 197 CD2 LEU A 16 13.706 9.782 -1.046 1.00 0.82 C ATOM 0 H LEU A 16 15.479 7.783 1.026 1.00 0.38 H new ATOM 0 HA LEU A 16 14.985 10.576 1.794 1.00 0.35 H new ATOM 0 HB2 LEU A 16 13.246 8.217 1.093 1.00 0.32 H new ATOM 0 HB3 LEU A 16 12.612 9.426 2.193 1.00 0.32 H new ATOM 0 HG LEU A 16 11.854 9.920 -0.034 1.00 0.35 H new ATOM 0 HD11 LEU A 16 12.762 12.196 -0.287 1.00 0.94 H new ATOM 0 HD12 LEU A 16 12.437 11.809 1.419 1.00 0.94 H new ATOM 0 HD13 LEU A 16 14.105 11.776 0.801 1.00 0.94 H new ATOM 0 HD21 LEU A 16 13.381 10.411 -1.875 1.00 0.82 H new ATOM 0 HD22 LEU A 16 14.764 9.956 -0.852 1.00 0.82 H new ATOM 0 HD23 LEU A 16 13.552 8.734 -1.304 1.00 0.82 H new ATOM 209 N SER A 17 14.104 9.995 4.174 1.00 0.35 N ATOM 210 CA SER A 17 13.912 9.739 5.585 1.00 0.37 C ATOM 211 C SER A 17 12.734 8.795 5.768 1.00 0.33 C ATOM 212 O SER A 17 11.887 8.706 4.884 1.00 0.31 O ATOM 213 CB SER A 17 13.657 11.060 6.298 1.00 0.39 C ATOM 214 OG SER A 17 14.726 11.969 6.081 1.00 1.08 O ATOM 0 H SER A 17 13.669 10.857 3.846 1.00 0.35 H new ATOM 0 HA SER A 17 14.801 9.273 6.010 1.00 0.37 H new ATOM 0 HB2 SER A 17 12.725 11.497 5.940 1.00 0.39 H new ATOM 0 HB3 SER A 17 13.536 10.883 7.367 1.00 0.39 H new ATOM 0 HG SER A 17 14.519 12.540 5.312 1.00 1.08 H new ATOM 220 N PRO A 18 12.670 8.074 6.895 1.00 0.36 N ATOM 221 CA PRO A 18 11.631 7.061 7.145 1.00 0.35 C ATOM 222 C PRO A 18 10.219 7.551 6.811 1.00 0.31 C ATOM 223 O PRO A 18 9.477 6.879 6.086 1.00 0.29 O ATOM 224 CB PRO A 18 11.785 6.789 8.639 1.00 0.39 C ATOM 225 CG PRO A 18 13.234 7.016 8.890 1.00 0.42 C ATOM 226 CD PRO A 18 13.608 8.184 8.030 1.00 0.45 C ATOM 0 HA PRO A 18 11.754 6.179 6.517 1.00 0.35 H new ATOM 0 HB2 PRO A 18 11.165 7.460 9.234 1.00 0.39 H new ATOM 0 HB3 PRO A 18 11.489 5.771 8.894 1.00 0.39 H new ATOM 0 HG2 PRO A 18 13.422 7.227 9.943 1.00 0.42 H new ATOM 0 HG3 PRO A 18 13.820 6.134 8.632 1.00 0.42 H new ATOM 0 HD2 PRO A 18 13.491 9.129 8.560 1.00 0.45 H new ATOM 0 HD3 PRO A 18 14.646 8.128 7.703 1.00 0.45 H new ATOM 234 N GLN A 19 9.874 8.734 7.311 1.00 0.32 N ATOM 235 CA GLN A 19 8.571 9.342 7.053 1.00 0.32 C ATOM 236 C GLN A 19 8.374 9.605 5.562 1.00 0.29 C ATOM 237 O GLN A 19 7.287 9.405 5.029 1.00 0.28 O ATOM 238 CB GLN A 19 8.438 10.649 7.825 1.00 0.36 C ATOM 239 CG GLN A 19 7.044 11.238 7.762 1.00 0.71 C ATOM 240 CD GLN A 19 6.043 10.469 8.601 1.00 1.28 C ATOM 241 OE1 GLN A 19 6.396 9.849 9.606 1.00 2.00 O ATOM 242 NE2 GLN A 19 4.784 10.511 8.198 1.00 2.04 N ATOM 0 H GLN A 19 10.485 9.296 7.903 1.00 0.32 H new ATOM 0 HA GLN A 19 7.803 8.644 7.386 1.00 0.32 H new ATOM 0 HB2 GLN A 19 8.706 10.477 8.867 1.00 0.36 H new ATOM 0 HB3 GLN A 19 9.150 11.373 7.428 1.00 0.36 H new ATOM 0 HG2 GLN A 19 7.076 12.273 8.101 1.00 0.71 H new ATOM 0 HG3 GLN A 19 6.707 11.253 6.725 1.00 0.71 H new ATOM 0 HE21 GLN A 19 4.534 11.036 7.360 1.00 2.04 H new ATOM 0 HE22 GLN A 19 4.063 10.018 8.725 1.00 2.04 H new ATOM 251 N GLN A 20 9.443 10.008 4.888 1.00 0.28 N ATOM 252 CA GLN A 20 9.383 10.325 3.465 1.00 0.27 C ATOM 253 C GLN A 20 9.231 9.050 2.654 1.00 0.24 C ATOM 254 O GLN A 20 8.475 8.990 1.683 1.00 0.23 O ATOM 255 CB GLN A 20 10.644 11.060 3.038 1.00 0.30 C ATOM 256 CG GLN A 20 10.769 12.427 3.678 1.00 0.37 C ATOM 257 CD GLN A 20 11.906 13.252 3.120 1.00 0.95 C ATOM 258 OE1 GLN A 20 13.042 13.158 3.588 1.00 1.78 O ATOM 259 NE2 GLN A 20 11.608 14.076 2.131 1.00 1.68 N ATOM 0 H GLN A 20 10.367 10.124 5.305 1.00 0.28 H new ATOM 0 HA GLN A 20 8.521 10.967 3.285 1.00 0.27 H new ATOM 0 HB2 GLN A 20 11.516 10.460 3.300 1.00 0.30 H new ATOM 0 HB3 GLN A 20 10.646 11.170 1.954 1.00 0.30 H new ATOM 0 HG2 GLN A 20 9.834 12.971 3.540 1.00 0.37 H new ATOM 0 HG3 GLN A 20 10.912 12.305 4.752 1.00 0.37 H new ATOM 0 HE21 GLN A 20 10.653 14.121 1.775 1.00 1.68 H new ATOM 0 HE22 GLN A 20 12.333 14.667 1.724 1.00 1.68 H new ATOM 268 N GLN A 21 9.978 8.040 3.069 1.00 0.24 N ATOM 269 CA GLN A 21 9.869 6.702 2.514 1.00 0.22 C ATOM 270 C GLN A 21 8.444 6.197 2.658 1.00 0.21 C ATOM 271 O GLN A 21 7.911 5.518 1.780 1.00 0.25 O ATOM 272 CB GLN A 21 10.824 5.772 3.265 1.00 0.25 C ATOM 273 CG GLN A 21 12.288 6.141 3.108 1.00 0.28 C ATOM 274 CD GLN A 21 13.197 5.333 4.019 1.00 0.35 C ATOM 275 OE1 GLN A 21 12.828 4.088 4.285 1.00 1.22 O flip ATOM 276 NE2 GLN A 21 14.230 5.819 4.473 1.00 1.06 N flip ATOM 0 H GLN A 21 10.680 8.126 3.804 1.00 0.24 H new ATOM 0 HA GLN A 21 10.130 6.723 1.456 1.00 0.22 H new ATOM 0 HB2 GLN A 21 10.568 5.782 4.324 1.00 0.25 H new ATOM 0 HB3 GLN A 21 10.676 4.752 2.911 1.00 0.25 H new ATOM 0 HG2 GLN A 21 12.588 5.986 2.072 1.00 0.28 H new ATOM 0 HG3 GLN A 21 12.416 7.202 3.322 1.00 0.28 H new ATOM 0 HE21 GLN A 21 14.483 6.781 4.247 1.00 1.06 H new ATOM 0 HE22 GLN A 21 14.835 5.260 5.076 1.00 1.06 H new ATOM 285 N GLN A 22 7.836 6.544 3.780 1.00 0.21 N ATOM 286 CA GLN A 22 6.466 6.173 4.054 1.00 0.21 C ATOM 287 C GLN A 22 5.531 6.899 3.102 1.00 0.18 C ATOM 288 O GLN A 22 4.652 6.286 2.529 1.00 0.17 O ATOM 289 CB GLN A 22 6.124 6.494 5.497 1.00 0.27 C ATOM 290 CG GLN A 22 4.879 5.798 5.993 1.00 0.46 C ATOM 291 CD GLN A 22 3.713 6.735 6.259 1.00 0.92 C ATOM 292 OE1 GLN A 22 2.550 6.350 6.123 1.00 1.56 O ATOM 293 NE2 GLN A 22 4.008 7.961 6.657 1.00 1.60 N ATOM 0 H GLN A 22 8.279 7.088 4.520 1.00 0.21 H new ATOM 0 HA GLN A 22 6.345 5.101 3.901 1.00 0.21 H new ATOM 0 HB2 GLN A 22 6.964 6.213 6.132 1.00 0.27 H new ATOM 0 HB3 GLN A 22 5.993 7.571 5.600 1.00 0.27 H new ATOM 0 HG2 GLN A 22 4.574 5.054 5.258 1.00 0.46 H new ATOM 0 HG3 GLN A 22 5.117 5.260 6.911 1.00 0.46 H new ATOM 0 HE21 GLN A 22 4.983 8.244 6.758 1.00 1.60 H new ATOM 0 HE22 GLN A 22 3.261 8.624 6.863 1.00 1.60 H new ATOM 302 N GLN A 23 5.767 8.196 2.915 1.00 0.19 N ATOM 303 CA GLN A 23 4.950 9.045 2.041 1.00 0.18 C ATOM 304 C GLN A 23 4.796 8.493 0.633 1.00 0.15 C ATOM 305 O GLN A 23 3.728 8.592 0.044 1.00 0.15 O ATOM 306 CB GLN A 23 5.569 10.412 1.954 1.00 0.20 C ATOM 307 CG GLN A 23 5.545 11.149 3.276 1.00 0.24 C ATOM 308 CD GLN A 23 6.273 12.476 3.232 1.00 0.30 C ATOM 309 OE1 GLN A 23 7.203 12.666 2.447 1.00 1.05 O ATOM 310 NE2 GLN A 23 5.866 13.402 4.085 1.00 1.24 N ATOM 0 H GLN A 23 6.534 8.693 3.367 1.00 0.19 H new ATOM 0 HA GLN A 23 3.956 9.082 2.486 1.00 0.18 H new ATOM 0 HB2 GLN A 23 6.600 10.318 1.613 1.00 0.20 H new ATOM 0 HB3 GLN A 23 5.038 11.000 1.205 1.00 0.20 H new ATOM 0 HG2 GLN A 23 4.510 11.319 3.571 1.00 0.24 H new ATOM 0 HG3 GLN A 23 5.996 10.520 4.044 1.00 0.24 H new ATOM 0 HE21 GLN A 23 5.092 13.206 4.719 1.00 1.24 H new ATOM 0 HE22 GLN A 23 6.326 14.312 4.108 1.00 1.24 H new ATOM 319 N THR A 24 5.871 7.953 0.086 1.00 0.15 N ATOM 320 CA THR A 24 5.832 7.324 -1.223 1.00 0.14 C ATOM 321 C THR A 24 4.775 6.224 -1.260 1.00 0.12 C ATOM 322 O THR A 24 3.975 6.155 -2.189 1.00 0.12 O ATOM 323 CB THR A 24 7.218 6.757 -1.550 1.00 0.16 C ATOM 324 OG1 THR A 24 8.097 7.811 -1.964 1.00 0.19 O ATOM 325 CG2 THR A 24 7.142 5.679 -2.620 1.00 0.17 C ATOM 0 H THR A 24 6.788 7.938 0.532 1.00 0.15 H new ATOM 0 HA THR A 24 5.562 8.068 -1.973 1.00 0.14 H new ATOM 0 HB THR A 24 7.614 6.297 -0.645 1.00 0.16 H new ATOM 0 HG1 THR A 24 9.015 7.471 -2.015 1.00 0.19 H new ATOM 0 HG21 THR A 24 8.143 5.300 -2.826 1.00 0.17 H new ATOM 0 HG22 THR A 24 6.510 4.863 -2.270 1.00 0.17 H new ATOM 0 HG23 THR A 24 6.719 6.100 -3.532 1.00 0.17 H new ATOM 333 N LEU A 25 4.739 5.403 -0.227 1.00 0.12 N ATOM 334 CA LEU A 25 3.717 4.375 -0.122 1.00 0.11 C ATOM 335 C LEU A 25 2.412 5.027 0.280 1.00 0.11 C ATOM 336 O LEU A 25 1.358 4.719 -0.236 1.00 0.10 O ATOM 337 CB LEU A 25 4.102 3.362 0.929 1.00 0.12 C ATOM 338 CG LEU A 25 5.396 2.613 0.681 1.00 0.14 C ATOM 339 CD1 LEU A 25 6.050 2.296 2.010 1.00 0.32 C ATOM 340 CD2 LEU A 25 5.119 1.342 -0.101 1.00 0.39 C ATOM 0 H LEU A 25 5.401 5.426 0.548 1.00 0.12 H new ATOM 0 HA LEU A 25 3.614 3.871 -1.083 1.00 0.11 H new ATOM 0 HB2 LEU A 25 4.178 3.873 1.889 1.00 0.12 H new ATOM 0 HB3 LEU A 25 3.295 2.635 1.019 1.00 0.12 H new ATOM 0 HG LEU A 25 6.073 3.232 0.092 1.00 0.14 H new ATOM 0 HD11 LEU A 25 6.982 1.757 1.838 1.00 0.32 H new ATOM 0 HD12 LEU A 25 6.261 3.224 2.542 1.00 0.32 H new ATOM 0 HD13 LEU A 25 5.379 1.679 2.608 1.00 0.32 H new ATOM 0 HD21 LEU A 25 6.055 0.810 -0.275 1.00 0.39 H new ATOM 0 HD22 LEU A 25 4.440 0.706 0.467 1.00 0.39 H new ATOM 0 HD23 LEU A 25 4.663 1.596 -1.058 1.00 0.39 H new ATOM 352 N ALA A 26 2.519 5.975 1.182 1.00 0.12 N ATOM 353 CA ALA A 26 1.384 6.732 1.680 1.00 0.13 C ATOM 354 C ALA A 26 0.791 7.627 0.591 1.00 0.13 C ATOM 355 O ALA A 26 -0.097 8.442 0.836 1.00 0.16 O ATOM 356 CB ALA A 26 1.837 7.540 2.887 1.00 0.16 C ATOM 0 H ALA A 26 3.408 6.249 1.599 1.00 0.12 H new ATOM 0 HA ALA A 26 0.590 6.049 1.981 1.00 0.13 H new ATOM 0 HB1 ALA A 26 0.997 8.116 3.275 1.00 0.16 H new ATOM 0 HB2 ALA A 26 2.203 6.865 3.661 1.00 0.16 H new ATOM 0 HB3 ALA A 26 2.637 8.219 2.591 1.00 0.16 H new ATOM 362 N THR A 27 1.307 7.446 -0.607 1.00 0.12 N ATOM 363 CA THR A 27 0.836 8.110 -1.790 1.00 0.12 C ATOM 364 C THR A 27 0.437 7.058 -2.815 1.00 0.11 C ATOM 365 O THR A 27 -0.656 7.079 -3.363 1.00 0.11 O ATOM 366 CB THR A 27 1.956 8.998 -2.365 1.00 0.15 C ATOM 367 OG1 THR A 27 2.098 10.181 -1.574 1.00 0.20 O ATOM 368 CG2 THR A 27 1.708 9.347 -3.819 1.00 0.15 C ATOM 0 H THR A 27 2.088 6.813 -0.782 1.00 0.12 H new ATOM 0 HA THR A 27 -0.023 8.736 -1.548 1.00 0.12 H new ATOM 0 HB THR A 27 2.887 8.432 -2.326 1.00 0.15 H new ATOM 0 HG1 THR A 27 2.692 9.998 -0.816 1.00 0.20 H new ATOM 0 HG21 THR A 27 2.520 9.974 -4.186 1.00 0.15 H new ATOM 0 HG22 THR A 27 1.660 8.432 -4.410 1.00 0.15 H new ATOM 0 HG23 THR A 27 0.765 9.886 -3.908 1.00 0.15 H new ATOM 376 N LEU A 28 1.349 6.124 -3.020 1.00 0.09 N ATOM 377 CA LEU A 28 1.187 5.037 -3.953 1.00 0.09 C ATOM 378 C LEU A 28 0.127 4.057 -3.501 1.00 0.08 C ATOM 379 O LEU A 28 -0.674 3.586 -4.291 1.00 0.08 O ATOM 380 CB LEU A 28 2.499 4.300 -4.088 1.00 0.10 C ATOM 381 CG LEU A 28 2.333 2.841 -4.466 1.00 0.11 C ATOM 382 CD1 LEU A 28 2.451 2.642 -5.965 1.00 0.42 C ATOM 383 CD2 LEU A 28 3.305 1.981 -3.683 1.00 0.49 C ATOM 0 H LEU A 28 2.242 6.105 -2.528 1.00 0.09 H new ATOM 0 HA LEU A 28 0.875 5.462 -4.907 1.00 0.09 H new ATOM 0 HB2 LEU A 28 3.110 4.796 -4.842 1.00 0.10 H new ATOM 0 HB3 LEU A 28 3.042 4.364 -3.145 1.00 0.10 H new ATOM 0 HG LEU A 28 1.327 2.521 -4.196 1.00 0.11 H new ATOM 0 HD11 LEU A 28 2.327 1.585 -6.203 1.00 0.42 H new ATOM 0 HD12 LEU A 28 1.678 3.221 -6.471 1.00 0.42 H new ATOM 0 HD13 LEU A 28 3.433 2.977 -6.300 1.00 0.42 H new ATOM 0 HD21 LEU A 28 3.175 0.936 -3.964 1.00 0.49 H new ATOM 0 HD22 LEU A 28 4.326 2.292 -3.905 1.00 0.49 H new ATOM 0 HD23 LEU A 28 3.114 2.096 -2.616 1.00 0.49 H new ATOM 395 N VAL A 29 0.156 3.738 -2.229 1.00 0.08 N ATOM 396 CA VAL A 29 -0.791 2.807 -1.645 1.00 0.09 C ATOM 397 C VAL A 29 -2.180 3.404 -1.698 1.00 0.08 C ATOM 398 O VAL A 29 -3.184 2.714 -1.884 1.00 0.09 O ATOM 399 CB VAL A 29 -0.416 2.481 -0.189 1.00 0.10 C ATOM 400 CG1 VAL A 29 -1.550 1.761 0.524 1.00 0.11 C ATOM 401 CG2 VAL A 29 0.858 1.654 -0.162 1.00 0.10 C ATOM 0 H VAL A 29 0.835 4.114 -1.567 1.00 0.08 H new ATOM 0 HA VAL A 29 -0.767 1.880 -2.217 1.00 0.09 H new ATOM 0 HB VAL A 29 -0.241 3.416 0.344 1.00 0.10 H new ATOM 0 HG11 VAL A 29 -1.255 1.544 1.551 1.00 0.11 H new ATOM 0 HG12 VAL A 29 -2.437 2.394 0.528 1.00 0.11 H new ATOM 0 HG13 VAL A 29 -1.772 0.828 0.006 1.00 0.11 H new ATOM 0 HG21 VAL A 29 1.121 1.425 0.871 1.00 0.10 H new ATOM 0 HG22 VAL A 29 0.701 0.726 -0.711 1.00 0.10 H new ATOM 0 HG23 VAL A 29 1.667 2.217 -0.626 1.00 0.10 H new ATOM 411 N ALA A 30 -2.215 4.707 -1.561 1.00 0.08 N ATOM 412 CA ALA A 30 -3.444 5.443 -1.672 1.00 0.08 C ATOM 413 C ALA A 30 -3.827 5.588 -3.123 1.00 0.09 C ATOM 414 O ALA A 30 -4.991 5.647 -3.459 1.00 0.10 O ATOM 415 CB ALA A 30 -3.279 6.792 -1.042 1.00 0.08 C ATOM 0 H ALA A 30 -1.395 5.282 -1.370 1.00 0.08 H new ATOM 0 HA ALA A 30 -4.237 4.903 -1.154 1.00 0.08 H new ATOM 0 HB1 ALA A 30 -4.212 7.350 -1.127 1.00 0.08 H new ATOM 0 HB2 ALA A 30 -3.022 6.673 0.010 1.00 0.08 H new ATOM 0 HB3 ALA A 30 -2.483 7.336 -1.551 1.00 0.08 H new ATOM 421 N ALA A 31 -2.819 5.665 -3.965 1.00 0.08 N ATOM 422 CA ALA A 31 -2.999 5.685 -5.402 1.00 0.09 C ATOM 423 C ALA A 31 -3.573 4.351 -5.837 1.00 0.09 C ATOM 424 O ALA A 31 -4.437 4.265 -6.709 1.00 0.11 O ATOM 425 CB ALA A 31 -1.658 5.959 -6.068 1.00 0.10 C ATOM 0 H ALA A 31 -1.844 5.716 -3.670 1.00 0.08 H new ATOM 0 HA ALA A 31 -3.691 6.473 -5.698 1.00 0.09 H new ATOM 0 HB1 ALA A 31 -1.786 5.975 -7.150 1.00 0.10 H new ATOM 0 HB2 ALA A 31 -1.276 6.923 -5.733 1.00 0.10 H new ATOM 0 HB3 ALA A 31 -0.951 5.175 -5.798 1.00 0.10 H new ATOM 431 N ALA A 32 -3.067 3.315 -5.197 1.00 0.09 N ATOM 432 CA ALA A 32 -3.583 1.970 -5.323 1.00 0.10 C ATOM 433 C ALA A 32 -5.045 1.903 -4.895 1.00 0.09 C ATOM 434 O ALA A 32 -5.878 1.325 -5.591 1.00 0.10 O ATOM 435 CB ALA A 32 -2.739 1.050 -4.468 1.00 0.12 C ATOM 0 H ALA A 32 -2.271 3.388 -4.564 1.00 0.09 H new ATOM 0 HA ALA A 32 -3.534 1.659 -6.366 1.00 0.10 H new ATOM 0 HB1 ALA A 32 -3.114 0.030 -4.551 1.00 0.12 H new ATOM 0 HB2 ALA A 32 -1.704 1.085 -4.808 1.00 0.12 H new ATOM 0 HB3 ALA A 32 -2.790 1.372 -3.428 1.00 0.12 H new ATOM 441 N THR A 33 -5.362 2.505 -3.754 1.00 0.08 N ATOM 442 CA THR A 33 -6.734 2.499 -3.275 1.00 0.07 C ATOM 443 C THR A 33 -7.568 3.531 -4.040 1.00 0.08 C ATOM 444 O THR A 33 -8.794 3.473 -4.073 1.00 0.10 O ATOM 445 CB THR A 33 -6.801 2.776 -1.766 1.00 0.08 C ATOM 446 OG1 THR A 33 -5.806 2.003 -1.083 1.00 0.09 O ATOM 447 CG2 THR A 33 -8.176 2.424 -1.219 1.00 0.09 C ATOM 0 H THR A 33 -4.698 2.995 -3.154 1.00 0.08 H new ATOM 0 HA THR A 33 -7.146 1.506 -3.453 1.00 0.07 H new ATOM 0 HB THR A 33 -6.616 3.838 -1.603 1.00 0.08 H new ATOM 0 HG1 THR A 33 -4.917 2.359 -1.289 1.00 0.09 H new ATOM 0 HG21 THR A 33 -8.205 2.627 -0.148 1.00 0.09 H new ATOM 0 HG22 THR A 33 -8.933 3.025 -1.723 1.00 0.09 H new ATOM 0 HG23 THR A 33 -8.377 1.367 -1.393 1.00 0.09 H new ATOM 455 N ALA A 34 -6.896 4.470 -4.667 1.00 0.08 N ATOM 456 CA ALA A 34 -7.556 5.408 -5.540 1.00 0.09 C ATOM 457 C ALA A 34 -7.995 4.683 -6.801 1.00 0.11 C ATOM 458 O ALA A 34 -8.995 5.031 -7.428 1.00 0.20 O ATOM 459 CB ALA A 34 -6.631 6.569 -5.859 1.00 0.10 C ATOM 0 H ALA A 34 -5.888 4.603 -4.586 1.00 0.08 H new ATOM 0 HA ALA A 34 -8.437 5.819 -5.048 1.00 0.09 H new ATOM 0 HB1 ALA A 34 -7.142 7.270 -6.519 1.00 0.10 H new ATOM 0 HB2 ALA A 34 -6.353 7.077 -4.936 1.00 0.10 H new ATOM 0 HB3 ALA A 34 -5.734 6.195 -6.352 1.00 0.10 H new ATOM 465 N THR A 35 -7.242 3.649 -7.136 1.00 0.11 N ATOM 466 CA THR A 35 -7.553 2.777 -8.236 1.00 0.12 C ATOM 467 C THR A 35 -8.761 1.897 -7.904 1.00 0.11 C ATOM 468 O THR A 35 -9.725 1.831 -8.671 1.00 0.14 O ATOM 469 CB THR A 35 -6.327 1.896 -8.551 1.00 0.16 C ATOM 470 OG1 THR A 35 -5.516 2.503 -9.562 1.00 0.22 O ATOM 471 CG2 THR A 35 -6.748 0.507 -8.968 1.00 0.17 C ATOM 0 H THR A 35 -6.388 3.395 -6.640 1.00 0.11 H new ATOM 0 HA THR A 35 -7.802 3.382 -9.108 1.00 0.12 H new ATOM 0 HB THR A 35 -5.734 1.808 -7.641 1.00 0.16 H new ATOM 0 HG1 THR A 35 -4.742 1.931 -9.748 1.00 0.22 H new ATOM 0 HG21 THR A 35 -5.863 -0.092 -9.184 1.00 0.17 H new ATOM 0 HG22 THR A 35 -7.314 0.041 -8.161 1.00 0.17 H new ATOM 0 HG23 THR A 35 -7.371 0.568 -9.860 1.00 0.17 H new ATOM 479 N VAL A 36 -8.707 1.240 -6.746 1.00 0.10 N ATOM 480 CA VAL A 36 -9.722 0.265 -6.364 1.00 0.11 C ATOM 481 C VAL A 36 -11.114 0.884 -6.299 1.00 0.13 C ATOM 482 O VAL A 36 -12.108 0.220 -6.586 1.00 0.17 O ATOM 483 CB VAL A 36 -9.399 -0.398 -5.007 1.00 0.09 C ATOM 484 CG1 VAL A 36 -8.197 -1.306 -5.099 1.00 0.18 C ATOM 485 CG2 VAL A 36 -9.201 0.624 -3.929 1.00 0.16 C ATOM 0 H VAL A 36 -7.967 1.368 -6.055 1.00 0.10 H new ATOM 0 HA VAL A 36 -9.713 -0.497 -7.143 1.00 0.11 H new ATOM 0 HB VAL A 36 -10.262 -1.009 -4.743 1.00 0.09 H new ATOM 0 HG11 VAL A 36 -8.003 -1.753 -4.124 1.00 0.18 H new ATOM 0 HG12 VAL A 36 -8.391 -2.094 -5.827 1.00 0.18 H new ATOM 0 HG13 VAL A 36 -7.328 -0.728 -5.413 1.00 0.18 H new ATOM 0 HG21 VAL A 36 -8.976 0.122 -2.988 1.00 0.16 H new ATOM 0 HG22 VAL A 36 -8.373 1.280 -4.197 1.00 0.16 H new ATOM 0 HG23 VAL A 36 -10.110 1.215 -3.816 1.00 0.16 H new ATOM 495 N LEU A 37 -11.186 2.155 -5.942 1.00 0.12 N ATOM 496 CA LEU A 37 -12.472 2.815 -5.759 1.00 0.16 C ATOM 497 C LEU A 37 -12.843 3.676 -6.961 1.00 0.25 C ATOM 498 O LEU A 37 -13.838 4.398 -6.933 1.00 0.65 O ATOM 499 CB LEU A 37 -12.416 3.681 -4.513 1.00 0.15 C ATOM 500 CG LEU A 37 -11.713 3.038 -3.331 1.00 0.13 C ATOM 501 CD1 LEU A 37 -11.448 4.075 -2.265 1.00 0.18 C ATOM 502 CD2 LEU A 37 -12.532 1.882 -2.785 1.00 0.15 C ATOM 0 H LEU A 37 -10.375 2.750 -5.773 1.00 0.12 H new ATOM 0 HA LEU A 37 -13.236 2.044 -5.653 1.00 0.16 H new ATOM 0 HB2 LEU A 37 -11.909 4.615 -4.757 1.00 0.15 H new ATOM 0 HB3 LEU A 37 -13.433 3.938 -4.219 1.00 0.15 H new ATOM 0 HG LEU A 37 -10.756 2.635 -3.663 1.00 0.13 H new ATOM 0 HD11 LEU A 37 -10.943 3.607 -1.420 1.00 0.18 H new ATOM 0 HD12 LEU A 37 -10.816 4.864 -2.674 1.00 0.18 H new ATOM 0 HD13 LEU A 37 -12.393 4.504 -1.931 1.00 0.18 H new ATOM 0 HD21 LEU A 37 -12.011 1.435 -1.939 1.00 0.15 H new ATOM 0 HD22 LEU A 37 -13.506 2.248 -2.459 1.00 0.15 H new ATOM 0 HD23 LEU A 37 -12.668 1.132 -3.564 1.00 0.15 H new ATOM 571 N PRO A 42 -5.101 9.890 -5.267 1.00 0.24 N ATOM 572 CA PRO A 42 -4.909 9.572 -3.853 1.00 0.27 C ATOM 573 C PRO A 42 -5.427 10.683 -2.955 1.00 0.40 C ATOM 574 O PRO A 42 -5.487 10.538 -1.737 1.00 0.50 O ATOM 575 CB PRO A 42 -3.390 9.456 -3.688 1.00 0.31 C ATOM 576 CG PRO A 42 -2.816 9.573 -5.056 1.00 0.29 C ATOM 577 CD PRO A 42 -3.849 10.231 -5.922 1.00 0.27 C ATOM 0 HA PRO A 42 -5.448 8.666 -3.574 1.00 0.27 H new ATOM 0 HB2 PRO A 42 -3.008 10.242 -3.036 1.00 0.31 H new ATOM 0 HB3 PRO A 42 -3.119 8.504 -3.232 1.00 0.31 H new ATOM 0 HG2 PRO A 42 -1.899 10.162 -5.038 1.00 0.29 H new ATOM 0 HG3 PRO A 42 -2.556 8.590 -5.448 1.00 0.29 H new ATOM 0 HD2 PRO A 42 -3.703 11.310 -5.973 1.00 0.27 H new ATOM 0 HD3 PRO A 42 -3.815 9.856 -6.945 1.00 0.27 H new ATOM 585 N GLU A 43 -5.767 11.807 -3.566 1.00 0.43 N ATOM 586 CA GLU A 43 -6.314 12.944 -2.837 1.00 0.55 C ATOM 587 C GLU A 43 -7.627 12.583 -2.156 1.00 0.52 C ATOM 588 O GLU A 43 -7.939 13.086 -1.079 1.00 0.61 O ATOM 589 CB GLU A 43 -6.518 14.125 -3.776 1.00 0.68 C ATOM 590 CG GLU A 43 -5.229 14.822 -4.139 1.00 0.69 C ATOM 591 CD GLU A 43 -4.521 15.402 -2.933 1.00 1.18 C ATOM 592 OE1 GLU A 43 -4.951 16.469 -2.443 1.00 1.38 O ATOM 593 OE2 GLU A 43 -3.528 14.799 -2.470 1.00 1.82 O ATOM 0 H GLU A 43 -5.674 11.958 -4.570 1.00 0.43 H new ATOM 0 HA GLU A 43 -5.598 13.223 -2.064 1.00 0.55 H new ATOM 0 HB2 GLU A 43 -7.005 13.777 -4.687 1.00 0.68 H new ATOM 0 HB3 GLU A 43 -7.192 14.842 -3.308 1.00 0.68 H new ATOM 0 HG2 GLU A 43 -4.567 14.116 -4.639 1.00 0.69 H new ATOM 0 HG3 GLU A 43 -5.440 15.620 -4.851 1.00 0.69 H new ATOM 600 N SER A 44 -8.383 11.697 -2.782 1.00 0.44 N ATOM 601 CA SER A 44 -9.653 11.253 -2.231 1.00 0.43 C ATOM 602 C SER A 44 -9.440 10.081 -1.275 1.00 0.35 C ATOM 603 O SER A 44 -10.388 9.543 -0.698 1.00 0.49 O ATOM 604 CB SER A 44 -10.577 10.849 -3.369 1.00 0.50 C ATOM 605 OG SER A 44 -10.616 11.857 -4.368 1.00 0.97 O ATOM 0 H SER A 44 -8.139 11.269 -3.675 1.00 0.44 H new ATOM 0 HA SER A 44 -10.107 12.069 -1.669 1.00 0.43 H new ATOM 0 HB2 SER A 44 -10.235 9.911 -3.806 1.00 0.50 H new ATOM 0 HB3 SER A 44 -11.581 10.674 -2.983 1.00 0.50 H new ATOM 0 HG SER A 44 -11.214 11.577 -5.092 1.00 0.97 H new ATOM 611 N ILE A 45 -8.181 9.700 -1.111 1.00 0.19 N ATOM 612 CA ILE A 45 -7.821 8.548 -0.301 1.00 0.13 C ATOM 613 C ILE A 45 -7.090 8.989 0.959 1.00 0.13 C ATOM 614 O ILE A 45 -5.871 9.170 0.949 1.00 0.19 O ATOM 615 CB ILE A 45 -6.915 7.583 -1.085 1.00 0.11 C ATOM 616 CG1 ILE A 45 -7.497 7.312 -2.472 1.00 0.12 C ATOM 617 CG2 ILE A 45 -6.716 6.275 -0.326 1.00 0.10 C ATOM 618 CD1 ILE A 45 -8.884 6.712 -2.463 1.00 0.11 C ATOM 0 H ILE A 45 -7.385 10.178 -1.534 1.00 0.19 H new ATOM 0 HA ILE A 45 -8.745 8.036 -0.032 1.00 0.13 H new ATOM 0 HB ILE A 45 -5.940 8.056 -1.201 1.00 0.11 H new ATOM 0 HG12 ILE A 45 -7.523 8.248 -3.030 1.00 0.12 H new ATOM 0 HG13 ILE A 45 -6.827 6.640 -3.008 1.00 0.12 H new ATOM 0 HG21 ILE A 45 -6.072 5.613 -0.904 1.00 0.10 H new ATOM 0 HG22 ILE A 45 -6.252 6.481 0.639 1.00 0.10 H new ATOM 0 HG23 ILE A 45 -7.682 5.795 -0.169 1.00 0.10 H new ATOM 0 HD11 ILE A 45 -9.218 6.553 -3.488 1.00 0.11 H new ATOM 0 HD12 ILE A 45 -8.864 5.758 -1.936 1.00 0.11 H new ATOM 0 HD13 ILE A 45 -9.571 7.391 -1.958 1.00 0.11 H new ATOM 630 N SER A 46 -7.830 9.185 2.035 1.00 0.11 N ATOM 631 CA SER A 46 -7.224 9.506 3.311 1.00 0.12 C ATOM 632 C SER A 46 -6.598 8.238 3.883 1.00 0.11 C ATOM 633 O SER A 46 -7.134 7.144 3.700 1.00 0.12 O ATOM 634 CB SER A 46 -8.269 10.071 4.271 1.00 0.16 C ATOM 635 OG SER A 46 -7.674 10.704 5.389 1.00 1.18 O ATOM 0 H SER A 46 -8.848 9.127 2.050 1.00 0.11 H new ATOM 0 HA SER A 46 -6.454 10.266 3.175 1.00 0.12 H new ATOM 0 HB2 SER A 46 -8.899 10.786 3.742 1.00 0.16 H new ATOM 0 HB3 SER A 46 -8.920 9.266 4.614 1.00 0.16 H new ATOM 0 HG SER A 46 -8.375 11.054 5.978 1.00 1.18 H new ATOM 641 N PRO A 47 -5.487 8.363 4.618 1.00 0.12 N ATOM 642 CA PRO A 47 -4.718 7.227 5.084 1.00 0.12 C ATOM 643 C PRO A 47 -5.242 6.748 6.407 1.00 0.10 C ATOM 644 O PRO A 47 -4.786 5.751 6.958 1.00 0.11 O ATOM 645 CB PRO A 47 -3.331 7.833 5.243 1.00 0.15 C ATOM 646 CG PRO A 47 -3.599 9.216 5.728 1.00 0.17 C ATOM 647 CD PRO A 47 -4.938 9.619 5.152 1.00 0.16 C ATOM 0 HA PRO A 47 -4.750 6.363 4.420 1.00 0.12 H new ATOM 0 HB2 PRO A 47 -2.728 7.270 5.955 1.00 0.15 H new ATOM 0 HB3 PRO A 47 -2.787 7.839 4.299 1.00 0.15 H new ATOM 0 HG2 PRO A 47 -3.619 9.248 6.817 1.00 0.17 H new ATOM 0 HG3 PRO A 47 -2.815 9.900 5.403 1.00 0.17 H new ATOM 0 HD2 PRO A 47 -5.588 10.047 5.915 1.00 0.16 H new ATOM 0 HD3 PRO A 47 -4.827 10.370 4.370 1.00 0.16 H new ATOM 655 N ALA A 48 -6.229 7.469 6.889 1.00 0.12 N ATOM 656 CA ALA A 48 -6.732 7.267 8.211 1.00 0.13 C ATOM 657 C ALA A 48 -8.240 7.036 8.200 1.00 0.13 C ATOM 658 O ALA A 48 -8.850 6.772 9.234 1.00 0.17 O ATOM 659 CB ALA A 48 -6.336 8.457 9.052 1.00 0.18 C ATOM 0 H ALA A 48 -6.699 8.209 6.369 1.00 0.12 H new ATOM 0 HA ALA A 48 -6.299 6.366 8.646 1.00 0.13 H new ATOM 0 HB1 ALA A 48 -6.710 8.325 10.067 1.00 0.18 H new ATOM 0 HB2 ALA A 48 -5.250 8.542 9.073 1.00 0.18 H new ATOM 0 HB3 ALA A 48 -6.763 9.364 8.623 1.00 0.18 H new ATOM 665 N THR A 49 -8.830 7.124 7.010 1.00 0.12 N ATOM 666 CA THR A 49 -10.244 6.857 6.821 1.00 0.12 C ATOM 667 C THR A 49 -10.559 5.391 7.087 1.00 0.10 C ATOM 668 O THR A 49 -11.535 5.073 7.769 1.00 0.10 O ATOM 669 CB THR A 49 -10.656 7.207 5.380 1.00 0.14 C ATOM 670 OG1 THR A 49 -10.762 8.627 5.215 1.00 0.20 O ATOM 671 CG2 THR A 49 -11.958 6.536 5.006 1.00 0.13 C ATOM 0 H THR A 49 -8.338 7.382 6.155 1.00 0.12 H new ATOM 0 HA THR A 49 -10.802 7.473 7.526 1.00 0.12 H new ATOM 0 HB THR A 49 -9.879 6.835 4.712 1.00 0.14 H new ATOM 0 HG1 THR A 49 -10.833 8.841 4.261 1.00 0.20 H new ATOM 0 HG21 THR A 49 -12.224 6.802 3.983 1.00 0.13 H new ATOM 0 HG22 THR A 49 -11.845 5.455 5.082 1.00 0.13 H new ATOM 0 HG23 THR A 49 -12.746 6.867 5.683 1.00 0.13 H new ATOM 679 N ALA A 50 -9.684 4.541 6.536 1.00 0.09 N ATOM 680 CA ALA A 50 -9.759 3.077 6.575 1.00 0.08 C ATOM 681 C ALA A 50 -10.275 2.542 5.268 1.00 0.08 C ATOM 682 O ALA A 50 -11.206 3.078 4.681 1.00 0.09 O ATOM 683 CB ALA A 50 -10.592 2.533 7.721 1.00 0.09 C ATOM 0 H ALA A 50 -8.865 4.872 6.026 1.00 0.09 H new ATOM 0 HA ALA A 50 -8.739 2.732 6.746 1.00 0.08 H new ATOM 0 HB1 ALA A 50 -10.599 1.444 7.681 1.00 0.09 H new ATOM 0 HB2 ALA A 50 -10.164 2.859 8.669 1.00 0.09 H new ATOM 0 HB3 ALA A 50 -11.613 2.905 7.637 1.00 0.09 H new ATOM 689 N PHE A 51 -9.626 1.488 4.819 1.00 0.08 N ATOM 690 CA PHE A 51 -10.000 0.788 3.603 1.00 0.09 C ATOM 691 C PHE A 51 -11.461 0.406 3.616 1.00 0.10 C ATOM 692 O PHE A 51 -12.163 0.576 2.624 1.00 0.10 O ATOM 693 CB PHE A 51 -9.149 -0.453 3.464 1.00 0.11 C ATOM 694 CG PHE A 51 -7.730 -0.129 3.176 1.00 0.11 C ATOM 695 CD1 PHE A 51 -7.405 0.736 2.161 1.00 0.11 C ATOM 696 CD2 PHE A 51 -6.721 -0.704 3.922 1.00 0.12 C ATOM 697 CE1 PHE A 51 -6.096 1.036 1.892 1.00 0.12 C ATOM 698 CE2 PHE A 51 -5.406 -0.413 3.660 1.00 0.13 C ATOM 699 CZ PHE A 51 -5.096 0.486 2.640 1.00 0.13 C ATOM 0 H PHE A 51 -8.815 1.087 5.291 1.00 0.08 H new ATOM 0 HA PHE A 51 -9.835 1.453 2.756 1.00 0.09 H new ATOM 0 HB2 PHE A 51 -9.208 -1.037 4.383 1.00 0.11 H new ATOM 0 HB3 PHE A 51 -9.547 -1.077 2.664 1.00 0.11 H new ATOM 0 HD1 PHE A 51 -8.189 1.184 1.569 1.00 0.11 H new ATOM 0 HD2 PHE A 51 -6.969 -1.389 4.719 1.00 0.12 H new ATOM 0 HE1 PHE A 51 -5.854 1.711 1.084 1.00 0.12 H new ATOM 0 HE2 PHE A 51 -4.619 -0.875 4.238 1.00 0.13 H new ATOM 0 HZ PHE A 51 -4.067 0.746 2.442 1.00 0.13 H new ATOM 709 N LYS A 52 -11.906 -0.110 4.749 1.00 0.11 N ATOM 710 CA LYS A 52 -13.304 -0.443 4.937 1.00 0.13 C ATOM 711 C LYS A 52 -14.177 0.748 4.587 1.00 0.12 C ATOM 712 O LYS A 52 -15.156 0.642 3.847 1.00 0.15 O ATOM 713 CB LYS A 52 -13.565 -0.788 6.397 1.00 0.17 C ATOM 714 CG LYS A 52 -12.783 -1.979 6.909 1.00 0.53 C ATOM 715 CD LYS A 52 -13.248 -2.430 8.290 1.00 0.64 C ATOM 716 CE LYS A 52 -12.938 -1.426 9.389 1.00 0.59 C ATOM 717 NZ LYS A 52 -13.818 -0.223 9.373 1.00 1.22 N ATOM 0 H LYS A 52 -11.314 -0.308 5.556 1.00 0.11 H new ATOM 0 HA LYS A 52 -13.538 -1.291 4.293 1.00 0.13 H new ATOM 0 HB2 LYS A 52 -13.325 0.080 7.011 1.00 0.17 H new ATOM 0 HB3 LYS A 52 -14.629 -0.985 6.526 1.00 0.17 H new ATOM 0 HG2 LYS A 52 -12.885 -2.806 6.206 1.00 0.53 H new ATOM 0 HG3 LYS A 52 -11.724 -1.724 6.950 1.00 0.53 H new ATOM 0 HD2 LYS A 52 -14.323 -2.608 8.263 1.00 0.64 H new ATOM 0 HD3 LYS A 52 -12.774 -3.381 8.532 1.00 0.64 H new ATOM 0 HE2 LYS A 52 -13.032 -1.920 10.356 1.00 0.59 H new ATOM 0 HE3 LYS A 52 -11.900 -1.106 9.294 1.00 0.59 H new ATOM 0 HZ1 LYS A 52 -13.289 0.589 8.997 1.00 1.22 H new ATOM 0 HZ2 LYS A 52 -14.645 -0.406 8.770 1.00 1.22 H new ATOM 0 HZ3 LYS A 52 -14.135 -0.012 10.341 1.00 1.22 H new ATOM 731 N ASP A 53 -13.766 1.891 5.115 1.00 0.11 N ATOM 732 CA ASP A 53 -14.525 3.122 5.018 1.00 0.11 C ATOM 733 C ASP A 53 -14.317 3.769 3.655 1.00 0.10 C ATOM 734 O ASP A 53 -14.965 4.757 3.303 1.00 0.18 O ATOM 735 CB ASP A 53 -14.094 4.080 6.131 1.00 0.12 C ATOM 736 CG ASP A 53 -14.488 3.584 7.510 1.00 0.58 C ATOM 737 OD1 ASP A 53 -13.926 2.565 7.962 1.00 1.14 O ATOM 738 OD2 ASP A 53 -15.366 4.205 8.151 1.00 0.67 O ATOM 0 H ASP A 53 -12.889 1.988 5.626 1.00 0.11 H new ATOM 0 HA ASP A 53 -15.585 2.895 5.131 1.00 0.11 H new ATOM 0 HB2 ASP A 53 -13.013 4.214 6.092 1.00 0.12 H new ATOM 0 HB3 ASP A 53 -14.543 5.058 5.958 1.00 0.12 H new ATOM 743 N LEU A 54 -13.394 3.196 2.906 1.00 0.08 N ATOM 744 CA LEU A 54 -13.051 3.671 1.581 1.00 0.08 C ATOM 745 C LEU A 54 -13.850 2.934 0.522 1.00 0.08 C ATOM 746 O LEU A 54 -14.152 3.486 -0.534 1.00 0.10 O ATOM 747 CB LEU A 54 -11.551 3.481 1.345 1.00 0.08 C ATOM 748 CG LEU A 54 -10.663 4.557 1.963 1.00 0.09 C ATOM 749 CD1 LEU A 54 -9.214 4.116 1.987 1.00 0.10 C ATOM 750 CD2 LEU A 54 -10.799 5.852 1.193 1.00 0.12 C ATOM 0 H LEU A 54 -12.857 2.381 3.203 1.00 0.08 H new ATOM 0 HA LEU A 54 -13.296 4.731 1.510 1.00 0.08 H new ATOM 0 HB2 LEU A 54 -11.255 2.512 1.746 1.00 0.08 H new ATOM 0 HB3 LEU A 54 -11.368 3.452 0.271 1.00 0.08 H new ATOM 0 HG LEU A 54 -10.989 4.717 2.991 1.00 0.09 H new ATOM 0 HD11 LEU A 54 -8.602 4.901 2.432 1.00 0.10 H new ATOM 0 HD12 LEU A 54 -9.121 3.204 2.577 1.00 0.10 H new ATOM 0 HD13 LEU A 54 -8.875 3.925 0.969 1.00 0.10 H new ATOM 0 HD21 LEU A 54 -10.161 6.612 1.644 1.00 0.12 H new ATOM 0 HD22 LEU A 54 -10.498 5.693 0.157 1.00 0.12 H new ATOM 0 HD23 LEU A 54 -11.836 6.186 1.222 1.00 0.12 H new ATOM 762 N GLY A 55 -14.221 1.697 0.818 1.00 0.09 N ATOM 763 CA GLY A 55 -14.940 0.900 -0.149 1.00 0.10 C ATOM 764 C GLY A 55 -14.277 -0.431 -0.378 1.00 0.10 C ATOM 765 O GLY A 55 -14.736 -1.234 -1.191 1.00 0.15 O ATOM 0 H GLY A 55 -14.037 1.234 1.708 1.00 0.09 H new ATOM 0 HA2 GLY A 55 -15.962 0.743 0.197 1.00 0.10 H new ATOM 0 HA3 GLY A 55 -15.003 1.442 -1.093 1.00 0.10 H new ATOM 769 N ILE A 56 -13.184 -0.657 0.334 1.00 0.09 N ATOM 770 CA ILE A 56 -12.473 -1.917 0.265 1.00 0.09 C ATOM 771 C ILE A 56 -13.328 -3.052 0.824 1.00 0.14 C ATOM 772 O ILE A 56 -13.487 -3.185 2.040 1.00 0.32 O ATOM 773 CB ILE A 56 -11.141 -1.861 1.045 1.00 0.10 C ATOM 774 CG1 ILE A 56 -10.093 -0.987 0.360 1.00 0.11 C ATOM 775 CG2 ILE A 56 -10.604 -3.244 1.269 1.00 0.15 C ATOM 776 CD1 ILE A 56 -10.204 -0.936 -1.141 1.00 0.10 C ATOM 0 H ILE A 56 -12.770 0.024 0.970 1.00 0.09 H new ATOM 0 HA ILE A 56 -12.257 -2.104 -0.787 1.00 0.09 H new ATOM 0 HB ILE A 56 -11.359 -1.399 2.008 1.00 0.10 H new ATOM 0 HG12 ILE A 56 -10.172 0.027 0.752 1.00 0.11 H new ATOM 0 HG13 ILE A 56 -9.102 -1.355 0.626 1.00 0.11 H new ATOM 0 HG21 ILE A 56 -9.665 -3.185 1.820 1.00 0.15 H new ATOM 0 HG22 ILE A 56 -11.325 -3.826 1.843 1.00 0.15 H new ATOM 0 HG23 ILE A 56 -10.431 -3.727 0.307 1.00 0.15 H new ATOM 0 HD11 ILE A 56 -9.421 -0.293 -1.542 1.00 0.10 H new ATOM 0 HD12 ILE A 56 -10.093 -1.941 -1.548 1.00 0.10 H new ATOM 0 HD13 ILE A 56 -11.179 -0.537 -1.420 1.00 0.10 H new ATOM 788 N ASP A 57 -13.905 -3.844 -0.063 1.00 0.19 N ATOM 789 CA ASP A 57 -14.660 -5.015 0.356 1.00 0.28 C ATOM 790 C ASP A 57 -14.216 -6.257 -0.408 1.00 0.28 C ATOM 791 O ASP A 57 -14.758 -6.571 -1.468 1.00 0.67 O ATOM 792 CB ASP A 57 -16.159 -4.779 0.157 1.00 0.52 C ATOM 793 CG ASP A 57 -16.999 -5.957 0.606 1.00 1.48 C ATOM 794 OD1 ASP A 57 -17.068 -6.215 1.827 1.00 2.34 O ATOM 795 OD2 ASP A 57 -17.610 -6.620 -0.256 1.00 1.95 O ATOM 0 H ASP A 57 -13.867 -3.700 -1.072 1.00 0.19 H new ATOM 0 HA ASP A 57 -14.465 -5.181 1.415 1.00 0.28 H new ATOM 0 HB2 ASP A 57 -16.460 -3.890 0.712 1.00 0.52 H new ATOM 0 HB3 ASP A 57 -16.355 -4.578 -0.896 1.00 0.52 H new ATOM 800 N SER A 58 -13.203 -6.935 0.134 1.00 0.23 N ATOM 801 CA SER A 58 -12.713 -8.216 -0.391 1.00 0.26 C ATOM 802 C SER A 58 -12.055 -8.079 -1.769 1.00 0.19 C ATOM 803 O SER A 58 -10.834 -8.173 -1.892 1.00 0.17 O ATOM 804 CB SER A 58 -13.846 -9.228 -0.448 1.00 0.36 C ATOM 805 OG SER A 58 -14.603 -9.214 0.753 1.00 1.25 O ATOM 0 H SER A 58 -12.694 -6.610 0.956 1.00 0.23 H new ATOM 0 HA SER A 58 -11.942 -8.567 0.295 1.00 0.26 H new ATOM 0 HB2 SER A 58 -14.496 -9.004 -1.294 1.00 0.36 H new ATOM 0 HB3 SER A 58 -13.439 -10.226 -0.614 1.00 0.36 H new ATOM 0 HG SER A 58 -15.327 -9.872 0.691 1.00 1.25 H new ATOM 811 N LEU A 59 -12.867 -7.840 -2.791 1.00 0.22 N ATOM 812 CA LEU A 59 -12.393 -7.744 -4.171 1.00 0.20 C ATOM 813 C LEU A 59 -11.371 -6.646 -4.304 1.00 0.14 C ATOM 814 O LEU A 59 -10.275 -6.852 -4.817 1.00 0.14 O ATOM 815 CB LEU A 59 -13.535 -7.410 -5.122 1.00 0.23 C ATOM 816 CG LEU A 59 -14.568 -8.510 -5.390 1.00 0.30 C ATOM 817 CD1 LEU A 59 -15.219 -9.000 -4.109 1.00 1.12 C ATOM 818 CD2 LEU A 59 -15.617 -7.981 -6.343 1.00 1.18 C ATOM 0 H LEU A 59 -13.873 -7.707 -2.689 1.00 0.22 H new ATOM 0 HA LEU A 59 -11.960 -8.712 -4.424 1.00 0.20 H new ATOM 0 HB2 LEU A 59 -14.061 -6.542 -4.726 1.00 0.23 H new ATOM 0 HB3 LEU A 59 -13.103 -7.112 -6.077 1.00 0.23 H new ATOM 0 HG LEU A 59 -14.055 -9.363 -5.835 1.00 0.30 H new ATOM 0 HD11 LEU A 59 -15.944 -9.779 -4.344 1.00 1.12 H new ATOM 0 HD12 LEU A 59 -14.455 -9.404 -3.444 1.00 1.12 H new ATOM 0 HD13 LEU A 59 -15.725 -8.169 -3.617 1.00 1.12 H new ATOM 0 HD21 LEU A 59 -16.356 -8.758 -6.539 1.00 1.18 H new ATOM 0 HD22 LEU A 59 -16.109 -7.116 -5.899 1.00 1.18 H new ATOM 0 HD23 LEU A 59 -15.143 -7.687 -7.279 1.00 1.18 H new ATOM 830 N THR A 60 -11.735 -5.477 -3.816 1.00 0.12 N ATOM 831 CA THR A 60 -10.871 -4.326 -3.924 1.00 0.10 C ATOM 832 C THR A 60 -9.772 -4.389 -2.888 1.00 0.09 C ATOM 833 O THR A 60 -8.804 -3.645 -2.952 1.00 0.10 O ATOM 834 CB THR A 60 -11.648 -3.018 -3.786 1.00 0.12 C ATOM 835 OG1 THR A 60 -12.698 -3.179 -2.823 1.00 0.16 O ATOM 836 CG2 THR A 60 -12.214 -2.607 -5.132 1.00 0.16 C ATOM 0 H THR A 60 -12.621 -5.302 -3.343 1.00 0.12 H new ATOM 0 HA THR A 60 -10.426 -4.346 -4.919 1.00 0.10 H new ATOM 0 HB THR A 60 -10.976 -2.232 -3.441 1.00 0.12 H new ATOM 0 HG1 THR A 60 -13.193 -2.338 -2.735 1.00 0.16 H new ATOM 0 HG21 THR A 60 -12.766 -1.674 -5.025 1.00 0.16 H new ATOM 0 HG22 THR A 60 -11.399 -2.467 -5.842 1.00 0.16 H new ATOM 0 HG23 THR A 60 -12.884 -3.385 -5.498 1.00 0.16 H new ATOM 844 N ALA A 61 -9.928 -5.290 -1.933 1.00 0.09 N ATOM 845 CA ALA A 61 -8.871 -5.554 -0.978 1.00 0.09 C ATOM 846 C ALA A 61 -7.812 -6.424 -1.634 1.00 0.09 C ATOM 847 O ALA A 61 -6.620 -6.285 -1.365 1.00 0.12 O ATOM 848 CB ALA A 61 -9.417 -6.217 0.275 1.00 0.10 C ATOM 0 H ALA A 61 -10.772 -5.847 -1.800 1.00 0.09 H new ATOM 0 HA ALA A 61 -8.423 -4.608 -0.674 1.00 0.09 H new ATOM 0 HB1 ALA A 61 -8.601 -6.403 0.973 1.00 0.10 H new ATOM 0 HB2 ALA A 61 -10.152 -5.562 0.742 1.00 0.10 H new ATOM 0 HB3 ALA A 61 -9.890 -7.162 0.010 1.00 0.10 H new ATOM 854 N LEU A 62 -8.259 -7.329 -2.500 1.00 0.10 N ATOM 855 CA LEU A 62 -7.354 -8.148 -3.272 1.00 0.11 C ATOM 856 C LEU A 62 -6.784 -7.338 -4.428 1.00 0.11 C ATOM 857 O LEU A 62 -5.603 -7.422 -4.718 1.00 0.13 O ATOM 858 CB LEU A 62 -8.080 -9.367 -3.825 1.00 0.14 C ATOM 859 CG LEU A 62 -7.244 -10.645 -4.006 1.00 0.20 C ATOM 860 CD1 LEU A 62 -5.772 -10.334 -4.245 1.00 0.53 C ATOM 861 CD2 LEU A 62 -7.412 -11.556 -2.807 1.00 0.52 C ATOM 0 H LEU A 62 -9.247 -7.508 -2.679 1.00 0.10 H new ATOM 0 HA LEU A 62 -6.546 -8.479 -2.620 1.00 0.11 H new ATOM 0 HB2 LEU A 62 -8.914 -9.597 -3.161 1.00 0.14 H new ATOM 0 HB3 LEU A 62 -8.507 -9.100 -4.792 1.00 0.14 H new ATOM 0 HG LEU A 62 -7.612 -11.158 -4.895 1.00 0.20 H new ATOM 0 HD11 LEU A 62 -5.219 -11.265 -4.367 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -5.669 -9.730 -5.146 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -5.373 -9.784 -3.392 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -6.815 -12.457 -2.948 1.00 0.52 H new ATOM 0 HD22 LEU A 62 -7.080 -11.038 -1.907 1.00 0.52 H new ATOM 0 HD23 LEU A 62 -8.462 -11.829 -2.702 1.00 0.52 H new ATOM 873 N GLU A 63 -7.616 -6.559 -5.100 1.00 0.10 N ATOM 874 CA GLU A 63 -7.162 -5.705 -6.168 1.00 0.11 C ATOM 875 C GLU A 63 -6.212 -4.644 -5.615 1.00 0.10 C ATOM 876 O GLU A 63 -5.254 -4.243 -6.282 1.00 0.12 O ATOM 877 CB GLU A 63 -8.401 -5.094 -6.819 1.00 0.14 C ATOM 878 CG GLU A 63 -8.158 -3.767 -7.472 1.00 0.41 C ATOM 879 CD GLU A 63 -7.399 -3.877 -8.777 1.00 0.59 C ATOM 880 OE1 GLU A 63 -6.550 -3.001 -9.048 1.00 0.72 O ATOM 881 OE2 GLU A 63 -7.620 -4.849 -9.523 1.00 0.83 O ATOM 0 H GLU A 63 -8.618 -6.506 -4.917 1.00 0.10 H new ATOM 0 HA GLU A 63 -6.602 -6.262 -6.919 1.00 0.11 H new ATOM 0 HB2 GLU A 63 -8.786 -5.789 -7.565 1.00 0.14 H new ATOM 0 HB3 GLU A 63 -9.176 -4.978 -6.062 1.00 0.14 H new ATOM 0 HG2 GLU A 63 -9.115 -3.278 -7.655 1.00 0.41 H new ATOM 0 HG3 GLU A 63 -7.600 -3.128 -6.787 1.00 0.41 H new ATOM 888 N LEU A 64 -6.472 -4.209 -4.380 1.00 0.09 N ATOM 889 CA LEU A 64 -5.517 -3.388 -3.655 1.00 0.09 C ATOM 890 C LEU A 64 -4.206 -4.133 -3.591 1.00 0.12 C ATOM 891 O LEU A 64 -3.147 -3.624 -3.954 1.00 0.17 O ATOM 892 CB LEU A 64 -5.994 -3.116 -2.222 1.00 0.12 C ATOM 893 CG LEU A 64 -6.047 -1.649 -1.821 1.00 0.17 C ATOM 894 CD1 LEU A 64 -6.467 -1.517 -0.364 1.00 0.43 C ATOM 895 CD2 LEU A 64 -4.694 -1.006 -2.057 1.00 0.44 C ATOM 0 H LEU A 64 -7.331 -4.413 -3.869 1.00 0.09 H new ATOM 0 HA LEU A 64 -5.409 -2.434 -4.172 1.00 0.09 H new ATOM 0 HB2 LEU A 64 -6.989 -3.545 -2.100 1.00 0.12 H new ATOM 0 HB3 LEU A 64 -5.334 -3.641 -1.531 1.00 0.12 H new ATOM 0 HG LEU A 64 -6.787 -1.134 -2.433 1.00 0.17 H new ATOM 0 HD11 LEU A 64 -6.501 -0.463 -0.089 1.00 0.43 H new ATOM 0 HD12 LEU A 64 -7.454 -1.960 -0.228 1.00 0.43 H new ATOM 0 HD13 LEU A 64 -5.747 -2.034 0.270 1.00 0.43 H new ATOM 0 HD21 LEU A 64 -4.735 0.044 -1.769 1.00 0.44 H new ATOM 0 HD22 LEU A 64 -3.939 -1.517 -1.459 1.00 0.44 H new ATOM 0 HD23 LEU A 64 -4.434 -1.083 -3.113 1.00 0.44 H new ATOM 907 N ARG A 65 -4.336 -5.377 -3.188 1.00 0.12 N ATOM 908 CA ARG A 65 -3.207 -6.275 -2.977 1.00 0.15 C ATOM 909 C ARG A 65 -2.443 -6.455 -4.278 1.00 0.16 C ATOM 910 O ARG A 65 -1.218 -6.355 -4.322 1.00 0.19 O ATOM 911 CB ARG A 65 -3.713 -7.629 -2.434 1.00 0.18 C ATOM 912 CG ARG A 65 -2.624 -8.677 -2.202 1.00 0.33 C ATOM 913 CD ARG A 65 -2.267 -9.433 -3.475 1.00 0.43 C ATOM 914 NE ARG A 65 -1.134 -10.333 -3.278 1.00 0.78 N ATOM 915 CZ ARG A 65 -0.496 -10.957 -4.265 1.00 1.35 C ATOM 916 NH1 ARG A 65 -0.901 -10.817 -5.522 1.00 1.63 N ATOM 917 NH2 ARG A 65 0.539 -11.739 -3.987 1.00 1.72 N ATOM 0 H ARG A 65 -5.240 -5.806 -2.993 1.00 0.12 H new ATOM 0 HA ARG A 65 -2.528 -5.845 -2.241 1.00 0.15 H new ATOM 0 HB2 ARG A 65 -4.235 -7.454 -1.493 1.00 0.18 H new ATOM 0 HB3 ARG A 65 -4.444 -8.034 -3.134 1.00 0.18 H new ATOM 0 HG2 ARG A 65 -1.732 -8.189 -1.810 1.00 0.33 H new ATOM 0 HG3 ARG A 65 -2.960 -9.385 -1.444 1.00 0.33 H new ATOM 0 HD2 ARG A 65 -3.131 -10.006 -3.810 1.00 0.43 H new ATOM 0 HD3 ARG A 65 -2.031 -8.721 -4.265 1.00 0.43 H new ATOM 0 HE ARG A 65 -0.811 -10.493 -2.324 1.00 0.78 H new ATOM 0 HH11 ARG A 65 -1.706 -10.228 -5.736 1.00 1.63 H new ATOM 0 HH12 ARG A 65 -0.407 -11.298 -6.274 1.00 1.63 H new ATOM 0 HH21 ARG A 65 0.842 -11.860 -3.021 1.00 1.72 H new ATOM 0 HH22 ARG A 65 1.032 -12.220 -4.740 1.00 1.72 H new ATOM 931 N ASN A 66 -3.198 -6.709 -5.328 1.00 0.14 N ATOM 932 CA ASN A 66 -2.665 -6.925 -6.658 1.00 0.16 C ATOM 933 C ASN A 66 -1.860 -5.726 -7.149 1.00 0.16 C ATOM 934 O ASN A 66 -0.896 -5.889 -7.896 1.00 0.21 O ATOM 935 CB ASN A 66 -3.813 -7.267 -7.608 1.00 0.20 C ATOM 936 CG ASN A 66 -4.176 -8.738 -7.532 1.00 0.32 C ATOM 937 OD1 ASN A 66 -3.307 -9.588 -7.329 1.00 0.83 O ATOM 938 ND2 ASN A 66 -5.455 -9.055 -7.660 1.00 0.34 N ATOM 0 H ASN A 66 -4.215 -6.772 -5.280 1.00 0.14 H new ATOM 0 HA ASN A 66 -1.969 -7.763 -6.628 1.00 0.16 H new ATOM 0 HB2 ASN A 66 -4.685 -6.662 -7.359 1.00 0.20 H new ATOM 0 HB3 ASN A 66 -3.530 -7.013 -8.629 1.00 0.20 H new ATOM 0 HD21 ASN A 66 -5.748 -10.030 -7.591 1.00 0.34 H new ATOM 0 HD22 ASN A 66 -6.147 -8.325 -7.827 1.00 0.34 H new ATOM 945 N THR A 67 -2.245 -4.525 -6.738 1.00 0.14 N ATOM 946 CA THR A 67 -1.438 -3.354 -7.038 1.00 0.15 C ATOM 947 C THR A 67 -0.223 -3.291 -6.123 1.00 0.16 C ATOM 948 O THR A 67 0.909 -3.307 -6.594 1.00 0.21 O ATOM 949 CB THR A 67 -2.246 -2.054 -6.897 1.00 0.17 C ATOM 950 OG1 THR A 67 -3.440 -2.131 -7.688 1.00 0.22 O ATOM 951 CG2 THR A 67 -1.420 -0.845 -7.323 1.00 0.19 C ATOM 0 H THR A 67 -3.095 -4.339 -6.206 1.00 0.14 H new ATOM 0 HA THR A 67 -1.112 -3.448 -8.074 1.00 0.15 H new ATOM 0 HB THR A 67 -2.513 -1.933 -5.847 1.00 0.17 H new ATOM 0 HG1 THR A 67 -4.059 -2.774 -7.284 1.00 0.22 H new ATOM 0 HG21 THR A 67 -2.017 0.060 -7.213 1.00 0.19 H new ATOM 0 HG22 THR A 67 -0.531 -0.772 -6.696 1.00 0.19 H new ATOM 0 HG23 THR A 67 -1.121 -0.958 -8.365 1.00 0.19 H new ATOM 959 N LEU A 68 -0.472 -3.256 -4.819 1.00 0.17 N ATOM 960 CA LEU A 68 0.581 -3.099 -3.816 1.00 0.20 C ATOM 961 C LEU A 68 1.717 -4.072 -4.037 1.00 0.20 C ATOM 962 O LEU A 68 2.875 -3.678 -4.104 1.00 0.23 O ATOM 963 CB LEU A 68 0.031 -3.366 -2.426 1.00 0.30 C ATOM 964 CG LEU A 68 -1.240 -2.631 -2.064 1.00 0.79 C ATOM 965 CD1 LEU A 68 -1.897 -3.334 -0.898 1.00 1.38 C ATOM 966 CD2 LEU A 68 -0.943 -1.182 -1.725 1.00 1.40 C ATOM 0 H LEU A 68 -1.409 -3.336 -4.425 1.00 0.17 H new ATOM 0 HA LEU A 68 0.946 -2.076 -3.908 1.00 0.20 H new ATOM 0 HB2 LEU A 68 -0.151 -4.436 -2.328 1.00 0.30 H new ATOM 0 HB3 LEU A 68 0.798 -3.105 -1.697 1.00 0.30 H new ATOM 0 HG LEU A 68 -1.919 -2.635 -2.917 1.00 0.79 H new ATOM 0 HD11 LEU A 68 -2.815 -2.812 -0.629 1.00 1.38 H new ATOM 0 HD12 LEU A 68 -2.132 -4.361 -1.178 1.00 1.38 H new ATOM 0 HD13 LEU A 68 -1.218 -3.337 -0.045 1.00 1.38 H new ATOM 0 HD21 LEU A 68 -1.871 -0.671 -1.467 1.00 1.40 H new ATOM 0 HD22 LEU A 68 -0.258 -1.139 -0.878 1.00 1.40 H new ATOM 0 HD23 LEU A 68 -0.486 -0.693 -2.586 1.00 1.40 H new ATOM 978 N THR A 69 1.379 -5.347 -4.104 1.00 0.22 N ATOM 979 CA THR A 69 2.352 -6.390 -4.317 1.00 0.25 C ATOM 980 C THR A 69 3.206 -6.109 -5.551 1.00 0.25 C ATOM 981 O THR A 69 4.404 -6.388 -5.574 1.00 0.33 O ATOM 982 CB THR A 69 1.621 -7.743 -4.462 1.00 0.34 C ATOM 983 OG1 THR A 69 1.584 -8.425 -3.205 1.00 1.01 O ATOM 984 CG2 THR A 69 2.254 -8.617 -5.532 1.00 0.65 C ATOM 0 H THR A 69 0.420 -5.683 -4.012 1.00 0.22 H new ATOM 0 HA THR A 69 3.022 -6.426 -3.458 1.00 0.25 H new ATOM 0 HB THR A 69 0.599 -7.535 -4.780 1.00 0.34 H new ATOM 0 HG1 THR A 69 1.579 -9.393 -3.358 1.00 1.01 H new ATOM 0 HG21 THR A 69 1.710 -9.559 -5.602 1.00 0.65 H new ATOM 0 HG22 THR A 69 2.214 -8.103 -6.492 1.00 0.65 H new ATOM 0 HG23 THR A 69 3.293 -8.817 -5.271 1.00 0.65 H new ATOM 992 N HIS A 70 2.582 -5.539 -6.561 1.00 0.21 N ATOM 993 CA HIS A 70 3.267 -5.201 -7.790 1.00 0.22 C ATOM 994 C HIS A 70 4.151 -3.981 -7.572 1.00 0.21 C ATOM 995 O HIS A 70 5.219 -3.866 -8.158 1.00 0.28 O ATOM 996 CB HIS A 70 2.235 -4.923 -8.887 1.00 0.24 C ATOM 997 CG HIS A 70 2.814 -4.629 -10.241 1.00 0.30 C ATOM 998 ND1 HIS A 70 2.839 -5.546 -11.271 1.00 0.39 N ATOM 999 CD2 HIS A 70 3.365 -3.498 -10.739 1.00 0.34 C ATOM 1000 CE1 HIS A 70 3.380 -4.990 -12.340 1.00 0.45 C ATOM 1001 NE2 HIS A 70 3.707 -3.748 -12.044 1.00 0.41 N ATOM 0 H HIS A 70 1.591 -5.298 -6.553 1.00 0.21 H new ATOM 0 HA HIS A 70 3.898 -6.035 -8.098 1.00 0.22 H new ATOM 0 HB2 HIS A 70 1.574 -5.786 -8.970 1.00 0.24 H new ATOM 0 HB3 HIS A 70 1.619 -4.078 -8.580 1.00 0.24 H new ATOM 0 HD2 HIS A 70 3.509 -2.569 -10.207 1.00 0.34 H new ATOM 0 HE1 HIS A 70 3.529 -5.472 -13.295 1.00 0.45 H new ATOM 0 HE2 HIS A 70 4.143 -3.081 -12.681 1.00 0.41 H new ATOM 1010 N ASN A 71 3.678 -3.067 -6.739 1.00 0.19 N ATOM 1011 CA ASN A 71 4.409 -1.843 -6.430 1.00 0.22 C ATOM 1012 C ASN A 71 5.614 -2.127 -5.546 1.00 0.20 C ATOM 1013 O ASN A 71 6.668 -1.513 -5.699 1.00 0.25 O ATOM 1014 CB ASN A 71 3.517 -0.839 -5.688 1.00 0.32 C ATOM 1015 CG ASN A 71 2.147 -0.635 -6.312 1.00 0.61 C ATOM 1016 OD1 ASN A 71 1.185 -0.307 -5.621 1.00 1.44 O ATOM 1017 ND2 ASN A 71 2.043 -0.845 -7.608 1.00 0.22 N ATOM 0 H ASN A 71 2.782 -3.150 -6.259 1.00 0.19 H new ATOM 0 HA ASN A 71 4.734 -1.428 -7.384 1.00 0.22 H new ATOM 0 HB2 ASN A 71 3.388 -1.177 -4.660 1.00 0.32 H new ATOM 0 HB3 ASN A 71 4.030 0.122 -5.645 1.00 0.32 H new ATOM 0 HD21 ASN A 71 1.141 -0.736 -8.071 1.00 0.22 H new ATOM 0 HD22 ASN A 71 2.865 -1.116 -8.148 1.00 0.22 H new ATOM 1024 N THR A 72 5.444 -3.065 -4.629 1.00 0.18 N ATOM 1025 CA THR A 72 6.369 -3.239 -3.534 1.00 0.19 C ATOM 1026 C THR A 72 7.136 -4.527 -3.653 1.00 0.23 C ATOM 1027 O THR A 72 8.075 -4.755 -2.904 1.00 0.25 O ATOM 1028 CB THR A 72 5.605 -3.220 -2.209 1.00 0.19 C ATOM 1029 OG1 THR A 72 4.667 -4.306 -2.184 1.00 0.21 O ATOM 1030 CG2 THR A 72 4.852 -1.905 -2.060 1.00 0.16 C ATOM 0 H THR A 72 4.663 -3.722 -4.627 1.00 0.18 H new ATOM 0 HA THR A 72 7.084 -2.417 -3.567 1.00 0.19 H new ATOM 0 HB THR A 72 6.314 -3.323 -1.388 1.00 0.19 H new ATOM 0 HG1 THR A 72 3.991 -4.170 -2.880 1.00 0.21 H new ATOM 0 HG21 THR A 72 4.311 -1.901 -1.114 1.00 0.16 H new ATOM 0 HG22 THR A 72 5.560 -1.076 -2.077 1.00 0.16 H new ATOM 0 HG23 THR A 72 4.145 -1.795 -2.882 1.00 0.16 H new ATOM 1038 N GLY A 73 6.711 -5.388 -4.561 1.00 0.27 N ATOM 1039 CA GLY A 73 7.500 -6.556 -4.862 1.00 0.35 C ATOM 1040 C GLY A 73 7.308 -7.658 -3.854 1.00 0.39 C ATOM 1041 O GLY A 73 8.008 -8.672 -3.885 1.00 0.46 O ATOM 0 H GLY A 73 5.843 -5.300 -5.089 1.00 0.27 H new ATOM 0 HA2 GLY A 73 7.234 -6.924 -5.853 1.00 0.35 H new ATOM 0 HA3 GLY A 73 8.554 -6.279 -4.897 1.00 0.35 H new ATOM 1137 N LEU A 80 -4.249 -8.561 3.955 1.00 0.32 N ATOM 1138 CA LEU A 80 -3.414 -7.400 4.215 1.00 0.32 C ATOM 1139 C LEU A 80 -4.268 -6.247 4.710 1.00 0.22 C ATOM 1140 O LEU A 80 -3.879 -5.529 5.623 1.00 0.21 O ATOM 1141 CB LEU A 80 -2.654 -6.984 2.952 1.00 0.43 C ATOM 1142 CG LEU A 80 -1.729 -8.049 2.358 1.00 1.21 C ATOM 1143 CD1 LEU A 80 -1.044 -7.521 1.107 1.00 1.91 C ATOM 1144 CD2 LEU A 80 -0.695 -8.495 3.381 1.00 1.97 C ATOM 0 HA LEU A 80 -2.687 -7.664 4.983 1.00 0.32 H new ATOM 0 HB2 LEU A 80 -3.379 -6.693 2.192 1.00 0.43 H new ATOM 0 HB3 LEU A 80 -2.060 -6.099 3.181 1.00 0.43 H new ATOM 0 HG LEU A 80 -2.335 -8.913 2.084 1.00 1.21 H new ATOM 0 HD11 LEU A 80 -0.390 -8.291 0.698 1.00 1.91 H new ATOM 0 HD12 LEU A 80 -1.797 -7.253 0.366 1.00 1.91 H new ATOM 0 HD13 LEU A 80 -0.453 -6.640 1.360 1.00 1.91 H new ATOM 0 HD21 LEU A 80 -0.048 -9.252 2.938 1.00 1.97 H new ATOM 0 HD22 LEU A 80 -0.094 -7.639 3.688 1.00 1.97 H new ATOM 0 HD23 LEU A 80 -1.201 -8.914 4.251 1.00 1.97 H new ATOM 1156 N ILE A 81 -5.440 -6.089 4.108 1.00 0.18 N ATOM 1157 CA ILE A 81 -6.372 -5.035 4.507 1.00 0.13 C ATOM 1158 C ILE A 81 -6.988 -5.378 5.853 1.00 0.15 C ATOM 1159 O ILE A 81 -7.318 -4.510 6.658 1.00 0.16 O ATOM 1160 CB ILE A 81 -7.495 -4.850 3.461 1.00 0.12 C ATOM 1161 CG1 ILE A 81 -6.910 -4.721 2.071 1.00 0.13 C ATOM 1162 CG2 ILE A 81 -8.307 -3.608 3.739 1.00 0.13 C ATOM 1163 CD1 ILE A 81 -5.787 -3.733 2.000 1.00 0.13 C ATOM 0 H ILE A 81 -5.770 -6.676 3.342 1.00 0.18 H new ATOM 0 HA ILE A 81 -5.814 -4.102 4.579 1.00 0.13 H new ATOM 0 HB ILE A 81 -8.136 -5.729 3.525 1.00 0.12 H new ATOM 0 HG12 ILE A 81 -6.551 -5.696 1.742 1.00 0.13 H new ATOM 0 HG13 ILE A 81 -7.696 -4.420 1.378 1.00 0.13 H new ATOM 0 HG21 ILE A 81 -9.088 -3.508 2.985 1.00 0.13 H new ATOM 0 HG22 ILE A 81 -8.763 -3.685 4.726 1.00 0.13 H new ATOM 0 HG23 ILE A 81 -7.657 -2.734 3.707 1.00 0.13 H new ATOM 0 HD11 ILE A 81 -5.409 -3.685 0.979 1.00 0.13 H new ATOM 0 HD12 ILE A 81 -6.148 -2.749 2.300 1.00 0.13 H new ATOM 0 HD13 ILE A 81 -4.985 -4.045 2.669 1.00 0.13 H new ATOM 1175 N PHE A 82 -7.148 -6.666 6.071 1.00 0.20 N ATOM 1176 CA PHE A 82 -7.680 -7.185 7.311 1.00 0.25 C ATOM 1177 C PHE A 82 -6.717 -6.947 8.472 1.00 0.25 C ATOM 1178 O PHE A 82 -7.143 -6.630 9.581 1.00 0.30 O ATOM 1179 CB PHE A 82 -7.975 -8.672 7.136 1.00 0.32 C ATOM 1180 CG PHE A 82 -9.033 -8.955 6.102 1.00 0.36 C ATOM 1181 CD1 PHE A 82 -10.272 -9.426 6.488 1.00 0.46 C ATOM 1182 CD2 PHE A 82 -8.791 -8.747 4.746 1.00 0.34 C ATOM 1183 CE1 PHE A 82 -11.253 -9.687 5.553 1.00 0.52 C ATOM 1184 CE2 PHE A 82 -9.769 -9.006 3.808 1.00 0.40 C ATOM 1185 CZ PHE A 82 -11.001 -9.477 4.211 1.00 0.49 C ATOM 0 H PHE A 82 -6.911 -7.386 5.388 1.00 0.20 H new ATOM 0 HA PHE A 82 -8.603 -6.658 7.554 1.00 0.25 H new ATOM 0 HB2 PHE A 82 -7.056 -9.186 6.855 1.00 0.32 H new ATOM 0 HB3 PHE A 82 -8.292 -9.087 8.093 1.00 0.32 H new ATOM 0 HD1 PHE A 82 -10.476 -9.592 7.535 1.00 0.46 H new ATOM 0 HD2 PHE A 82 -7.827 -8.379 4.426 1.00 0.34 H new ATOM 0 HE1 PHE A 82 -12.217 -10.055 5.870 1.00 0.52 H new ATOM 0 HE2 PHE A 82 -9.570 -8.840 2.760 1.00 0.40 H new ATOM 0 HZ PHE A 82 -11.768 -9.681 3.478 1.00 0.49 H new ATOM 1195 N ASP A 83 -5.422 -7.086 8.215 1.00 0.23 N ATOM 1196 CA ASP A 83 -4.411 -6.850 9.243 1.00 0.25 C ATOM 1197 C ASP A 83 -4.035 -5.373 9.298 1.00 0.24 C ATOM 1198 O ASP A 83 -3.655 -4.849 10.345 1.00 0.38 O ATOM 1199 CB ASP A 83 -3.163 -7.693 8.970 1.00 0.29 C ATOM 1200 CG ASP A 83 -2.153 -7.633 10.104 1.00 0.34 C ATOM 1201 OD1 ASP A 83 -2.536 -7.871 11.269 1.00 0.48 O ATOM 1202 OD2 ASP A 83 -0.963 -7.367 9.833 1.00 0.47 O ATOM 0 H ASP A 83 -5.046 -7.360 7.307 1.00 0.23 H new ATOM 0 HA ASP A 83 -4.832 -7.141 10.205 1.00 0.25 H new ATOM 0 HB2 ASP A 83 -3.459 -8.729 8.807 1.00 0.29 H new ATOM 0 HB3 ASP A 83 -2.691 -7.348 8.050 1.00 0.29 H new ATOM 1207 N HIS A 84 -4.147 -4.706 8.159 1.00 0.14 N ATOM 1208 CA HIS A 84 -3.812 -3.291 8.050 1.00 0.12 C ATOM 1209 C HIS A 84 -4.941 -2.545 7.360 1.00 0.11 C ATOM 1210 O HIS A 84 -4.973 -2.442 6.136 1.00 0.14 O ATOM 1211 CB HIS A 84 -2.509 -3.111 7.276 1.00 0.14 C ATOM 1212 CG HIS A 84 -1.306 -3.612 8.013 1.00 0.19 C ATOM 1213 ND1 HIS A 84 -0.549 -2.830 8.860 1.00 0.22 N ATOM 1214 CD2 HIS A 84 -0.735 -4.837 8.029 1.00 0.25 C ATOM 1215 CE1 HIS A 84 0.434 -3.553 9.359 1.00 0.27 C ATOM 1216 NE2 HIS A 84 0.344 -4.774 8.872 1.00 0.29 N ATOM 0 H HIS A 84 -4.471 -5.126 7.288 1.00 0.14 H new ATOM 0 HA HIS A 84 -3.677 -2.883 9.052 1.00 0.12 H new ATOM 0 HB2 HIS A 84 -2.586 -3.634 6.323 1.00 0.14 H new ATOM 0 HB3 HIS A 84 -2.373 -2.054 7.049 1.00 0.14 H new ATOM 0 HD2 HIS A 84 -1.067 -5.705 7.479 1.00 0.25 H new ATOM 0 HE1 HIS A 84 1.186 -3.203 10.050 1.00 0.27 H new ATOM 0 HE2 HIS A 84 0.974 -5.546 9.087 1.00 0.29 H new ATOM 1225 N PRO A 85 -5.880 -2.008 8.145 1.00 0.10 N ATOM 1226 CA PRO A 85 -7.136 -1.486 7.624 1.00 0.09 C ATOM 1227 C PRO A 85 -7.097 -0.034 7.150 1.00 0.08 C ATOM 1228 O PRO A 85 -8.136 0.509 6.787 1.00 0.09 O ATOM 1229 CB PRO A 85 -8.062 -1.620 8.827 1.00 0.12 C ATOM 1230 CG PRO A 85 -7.174 -1.373 10.000 1.00 0.14 C ATOM 1231 CD PRO A 85 -5.810 -1.893 9.617 1.00 0.13 C ATOM 0 HA PRO A 85 -7.437 -2.027 6.726 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.877 -0.897 8.785 1.00 0.12 H new ATOM 0 HB3 PRO A 85 -8.516 -2.610 8.872 1.00 0.12 H new ATOM 0 HG2 PRO A 85 -7.132 -0.310 10.239 1.00 0.14 H new ATOM 0 HG3 PRO A 85 -7.550 -1.884 10.886 1.00 0.14 H new ATOM 0 HD2 PRO A 85 -5.019 -1.210 9.928 1.00 0.13 H new ATOM 0 HD3 PRO A 85 -5.603 -2.856 10.085 1.00 0.13 H new ATOM 1239 N THR A 86 -5.938 0.613 7.138 1.00 0.07 N ATOM 1240 CA THR A 86 -5.869 1.973 6.625 1.00 0.07 C ATOM 1241 C THR A 86 -4.741 2.099 5.605 1.00 0.07 C ATOM 1242 O THR A 86 -3.795 1.314 5.650 1.00 0.07 O ATOM 1243 CB THR A 86 -5.656 3.005 7.751 1.00 0.08 C ATOM 1244 OG1 THR A 86 -4.407 2.770 8.409 1.00 0.09 O ATOM 1245 CG2 THR A 86 -6.783 2.956 8.774 1.00 0.09 C ATOM 0 H THR A 86 -5.053 0.229 7.469 1.00 0.07 H new ATOM 0 HA THR A 86 -6.826 2.184 6.147 1.00 0.07 H new ATOM 0 HB THR A 86 -5.650 3.994 7.292 1.00 0.08 H new ATOM 0 HG1 THR A 86 -4.282 3.432 9.120 1.00 0.09 H new ATOM 0 HG21 THR A 86 -6.600 3.696 9.553 1.00 0.09 H new ATOM 0 HG22 THR A 86 -7.731 3.174 8.282 1.00 0.09 H new ATOM 0 HG23 THR A 86 -6.826 1.963 9.221 1.00 0.09 H new ATOM 1253 N PRO A 87 -4.821 3.050 4.647 1.00 0.08 N ATOM 1254 CA PRO A 87 -3.729 3.281 3.696 1.00 0.09 C ATOM 1255 C PRO A 87 -2.408 3.533 4.412 1.00 0.09 C ATOM 1256 O PRO A 87 -1.342 3.152 3.927 1.00 0.11 O ATOM 1257 CB PRO A 87 -4.176 4.501 2.894 1.00 0.09 C ATOM 1258 CG PRO A 87 -5.661 4.522 3.033 1.00 0.09 C ATOM 1259 CD PRO A 87 -5.972 3.933 4.385 1.00 0.08 C ATOM 0 HA PRO A 87 -3.546 2.415 3.059 1.00 0.09 H new ATOM 0 HB2 PRO A 87 -3.729 5.416 3.283 1.00 0.09 H new ATOM 0 HB3 PRO A 87 -3.877 4.419 1.849 1.00 0.09 H new ATOM 0 HG2 PRO A 87 -6.044 5.540 2.956 1.00 0.09 H new ATOM 0 HG3 PRO A 87 -6.133 3.943 2.239 1.00 0.09 H new ATOM 0 HD2 PRO A 87 -6.067 4.706 5.148 1.00 0.08 H new ATOM 0 HD3 PRO A 87 -6.910 3.378 4.375 1.00 0.08 H new ATOM 1267 N HIS A 88 -2.499 4.158 5.581 1.00 0.09 N ATOM 1268 CA HIS A 88 -1.349 4.323 6.456 1.00 0.09 C ATOM 1269 C HIS A 88 -0.855 2.956 6.917 1.00 0.08 C ATOM 1270 O HIS A 88 0.321 2.636 6.784 1.00 0.09 O ATOM 1271 CB HIS A 88 -1.735 5.186 7.661 1.00 0.12 C ATOM 1272 CG HIS A 88 -0.602 5.504 8.590 1.00 0.19 C ATOM 1273 ND1 HIS A 88 0.523 6.207 8.211 1.00 0.28 N ATOM 1274 CD2 HIS A 88 -0.435 5.216 9.902 1.00 0.23 C ATOM 1275 CE1 HIS A 88 1.326 6.339 9.248 1.00 0.33 C ATOM 1276 NE2 HIS A 88 0.769 5.748 10.288 1.00 0.30 N ATOM 0 H HIS A 88 -3.363 4.560 5.944 1.00 0.09 H new ATOM 0 HA HIS A 88 -0.547 4.821 5.912 1.00 0.09 H new ATOM 0 HB2 HIS A 88 -2.164 6.120 7.299 1.00 0.12 H new ATOM 0 HB3 HIS A 88 -2.515 4.673 8.223 1.00 0.12 H new ATOM 0 HD1 HIS A 88 0.705 6.568 7.275 1.00 0.28 H new ATOM 0 HD2 HIS A 88 -1.123 4.668 10.529 1.00 0.23 H new ATOM 0 HE1 HIS A 88 2.280 6.846 9.247 1.00 0.33 H new ATOM 1285 N ALA A 89 -1.778 2.153 7.437 1.00 0.09 N ATOM 1286 CA ALA A 89 -1.473 0.812 7.926 1.00 0.10 C ATOM 1287 C ALA A 89 -0.835 -0.065 6.855 1.00 0.09 C ATOM 1288 O ALA A 89 0.233 -0.632 7.075 1.00 0.10 O ATOM 1289 CB ALA A 89 -2.733 0.149 8.441 1.00 0.12 C ATOM 0 H ALA A 89 -2.760 2.414 7.531 1.00 0.09 H new ATOM 0 HA ALA A 89 -0.751 0.922 8.735 1.00 0.10 H new ATOM 0 HB1 ALA A 89 -2.496 -0.851 8.804 1.00 0.12 H new ATOM 0 HB2 ALA A 89 -3.149 0.741 9.256 1.00 0.12 H new ATOM 0 HB3 ALA A 89 -3.463 0.079 7.634 1.00 0.12 H new ATOM 1295 N LEU A 90 -1.508 -0.216 5.717 1.00 0.10 N ATOM 1296 CA LEU A 90 -0.977 -1.001 4.605 1.00 0.11 C ATOM 1297 C LEU A 90 0.415 -0.554 4.253 1.00 0.11 C ATOM 1298 O LEU A 90 1.307 -1.369 4.007 1.00 0.12 O ATOM 1299 CB LEU A 90 -1.847 -0.828 3.375 1.00 0.13 C ATOM 1300 CG LEU A 90 -2.209 -2.107 2.640 1.00 0.25 C ATOM 1301 CD1 LEU A 90 -2.823 -3.119 3.586 1.00 0.73 C ATOM 1302 CD2 LEU A 90 -3.172 -1.793 1.518 1.00 0.68 C ATOM 0 H LEU A 90 -2.424 0.196 5.540 1.00 0.10 H new ATOM 0 HA LEU A 90 -0.964 -2.045 4.918 1.00 0.11 H new ATOM 0 HB2 LEU A 90 -2.769 -0.328 3.672 1.00 0.13 H new ATOM 0 HB3 LEU A 90 -1.334 -0.164 2.680 1.00 0.13 H new ATOM 0 HG LEU A 90 -1.298 -2.540 2.226 1.00 0.25 H new ATOM 0 HD11 LEU A 90 -3.074 -4.026 3.036 1.00 0.73 H new ATOM 0 HD12 LEU A 90 -2.110 -3.358 4.375 1.00 0.73 H new ATOM 0 HD13 LEU A 90 -3.727 -2.701 4.028 1.00 0.73 H new ATOM 0 HD21 LEU A 90 -3.430 -2.712 0.992 1.00 0.68 H new ATOM 0 HD22 LEU A 90 -4.076 -1.344 1.929 1.00 0.68 H new ATOM 0 HD23 LEU A 90 -2.705 -1.096 0.822 1.00 0.68 H new ATOM 1314 N THR A 91 0.580 0.749 4.217 1.00 0.11 N ATOM 1315 CA THR A 91 1.854 1.335 3.928 1.00 0.12 C ATOM 1316 C THR A 91 2.889 0.885 4.953 1.00 0.12 C ATOM 1317 O THR A 91 3.982 0.452 4.598 1.00 0.13 O ATOM 1318 CB THR A 91 1.752 2.874 3.923 1.00 0.12 C ATOM 1319 OG1 THR A 91 1.113 3.323 2.724 1.00 0.13 O ATOM 1320 CG2 THR A 91 3.113 3.526 4.074 1.00 0.13 C ATOM 0 H THR A 91 -0.166 1.423 4.387 1.00 0.11 H new ATOM 0 HA THR A 91 2.169 1.002 2.939 1.00 0.12 H new ATOM 0 HB THR A 91 1.149 3.171 4.781 1.00 0.12 H new ATOM 0 HG1 THR A 91 0.144 3.363 2.865 1.00 0.13 H new ATOM 0 HG21 THR A 91 3.000 4.610 4.066 1.00 0.13 H new ATOM 0 HG22 THR A 91 3.563 3.215 5.017 1.00 0.13 H new ATOM 0 HG23 THR A 91 3.756 3.222 3.248 1.00 0.13 H new ATOM 1328 N GLN A 92 2.509 0.965 6.222 1.00 0.11 N ATOM 1329 CA GLN A 92 3.365 0.555 7.325 1.00 0.12 C ATOM 1330 C GLN A 92 3.811 -0.896 7.158 1.00 0.13 C ATOM 1331 O GLN A 92 4.929 -1.260 7.517 1.00 0.16 O ATOM 1332 CB GLN A 92 2.622 0.743 8.649 1.00 0.12 C ATOM 1333 CG GLN A 92 2.286 2.192 8.950 1.00 0.16 C ATOM 1334 CD GLN A 92 2.074 2.453 10.425 1.00 0.47 C ATOM 1335 OE1 GLN A 92 3.007 2.826 11.138 1.00 1.42 O ATOM 1336 NE2 GLN A 92 0.857 2.245 10.898 1.00 1.06 N ATOM 0 H GLN A 92 1.597 1.317 6.514 1.00 0.11 H new ATOM 0 HA GLN A 92 4.259 1.179 7.327 1.00 0.12 H new ATOM 0 HB2 GLN A 92 1.701 0.161 8.626 1.00 0.12 H new ATOM 0 HB3 GLN A 92 3.231 0.343 9.459 1.00 0.12 H new ATOM 0 HG2 GLN A 92 3.091 2.830 8.585 1.00 0.16 H new ATOM 0 HG3 GLN A 92 1.385 2.472 8.404 1.00 0.16 H new ATOM 0 HE21 GLN A 92 0.113 1.936 10.273 1.00 1.06 H new ATOM 0 HE22 GLN A 92 0.662 2.393 11.888 1.00 1.06 H new ATOM 1345 N HIS A 93 2.934 -1.706 6.585 1.00 0.14 N ATOM 1346 CA HIS A 93 3.234 -3.104 6.306 1.00 0.17 C ATOM 1347 C HIS A 93 4.389 -3.234 5.313 1.00 0.19 C ATOM 1348 O HIS A 93 5.394 -3.876 5.604 1.00 0.21 O ATOM 1349 CB HIS A 93 1.972 -3.801 5.774 1.00 0.20 C ATOM 1350 CG HIS A 93 2.194 -5.174 5.216 1.00 0.27 C ATOM 1351 ND1 HIS A 93 2.493 -6.269 5.991 1.00 0.31 N ATOM 1352 CD2 HIS A 93 2.136 -5.625 3.939 1.00 0.36 C ATOM 1353 CE1 HIS A 93 2.606 -7.333 5.222 1.00 0.38 C ATOM 1354 NE2 HIS A 93 2.394 -6.971 3.970 1.00 0.41 N ATOM 0 H HIS A 93 1.998 -1.416 6.301 1.00 0.14 H new ATOM 0 HA HIS A 93 3.546 -3.588 7.231 1.00 0.17 H new ATOM 0 HB2 HIS A 93 1.244 -3.867 6.582 1.00 0.20 H new ATOM 0 HB3 HIS A 93 1.530 -3.177 4.997 1.00 0.20 H new ATOM 0 HD2 HIS A 93 1.926 -5.034 3.060 1.00 0.36 H new ATOM 0 HE1 HIS A 93 2.834 -8.333 5.559 1.00 0.38 H new ATOM 0 HE2 HIS A 93 2.418 -7.590 3.160 1.00 0.41 H new ATOM 1363 N LEU A 94 4.255 -2.609 4.151 1.00 0.18 N ATOM 1364 CA LEU A 94 5.266 -2.721 3.106 1.00 0.21 C ATOM 1365 C LEU A 94 6.496 -1.884 3.441 1.00 0.22 C ATOM 1366 O LEU A 94 7.599 -2.211 3.023 1.00 0.31 O ATOM 1367 CB LEU A 94 4.652 -2.297 1.772 1.00 0.19 C ATOM 1368 CG LEU A 94 3.418 -3.112 1.371 1.00 0.21 C ATOM 1369 CD1 LEU A 94 2.605 -2.408 0.310 1.00 0.21 C ATOM 1370 CD2 LEU A 94 3.824 -4.492 0.870 1.00 0.27 C ATOM 0 H LEU A 94 3.458 -2.020 3.908 1.00 0.18 H new ATOM 0 HA LEU A 94 5.597 -3.757 3.033 1.00 0.21 H new ATOM 0 HB2 LEU A 94 4.377 -1.244 1.828 1.00 0.19 H new ATOM 0 HB3 LEU A 94 5.406 -2.389 0.990 1.00 0.19 H new ATOM 0 HG LEU A 94 2.800 -3.218 2.262 1.00 0.21 H new ATOM 0 HD11 LEU A 94 1.739 -3.017 0.052 1.00 0.21 H new ATOM 0 HD12 LEU A 94 2.270 -1.443 0.689 1.00 0.21 H new ATOM 0 HD13 LEU A 94 3.219 -2.256 -0.578 1.00 0.21 H new ATOM 0 HD21 LEU A 94 2.933 -5.054 0.591 1.00 0.27 H new ATOM 0 HD22 LEU A 94 4.474 -4.387 0.001 1.00 0.27 H new ATOM 0 HD23 LEU A 94 4.356 -5.024 1.659 1.00 0.27 H new ATOM 1382 N HIS A 95 6.307 -0.854 4.255 1.00 0.18 N ATOM 1383 CA HIS A 95 7.398 0.038 4.653 1.00 0.20 C ATOM 1384 C HIS A 95 8.298 -0.678 5.649 1.00 0.26 C ATOM 1385 O HIS A 95 9.500 -0.419 5.718 1.00 0.39 O ATOM 1386 CB HIS A 95 6.827 1.318 5.281 1.00 0.20 C ATOM 1387 CG HIS A 95 7.853 2.348 5.657 1.00 0.25 C ATOM 1388 ND1 HIS A 95 8.476 2.377 6.884 1.00 0.37 N ATOM 1389 CD2 HIS A 95 8.340 3.409 4.969 1.00 0.26 C ATOM 1390 CE1 HIS A 95 9.297 3.406 6.936 1.00 0.43 C ATOM 1391 NE2 HIS A 95 9.235 4.054 5.788 1.00 0.36 N ATOM 0 H HIS A 95 5.402 -0.611 4.658 1.00 0.18 H new ATOM 0 HA HIS A 95 7.981 0.312 3.774 1.00 0.20 H new ATOM 0 HB2 HIS A 95 6.123 1.766 4.580 1.00 0.20 H new ATOM 0 HB3 HIS A 95 6.261 1.047 6.172 1.00 0.20 H new ATOM 0 HD1 HIS A 95 8.325 1.705 7.637 1.00 0.37 H new ATOM 0 HD2 HIS A 95 8.074 3.695 3.962 1.00 0.26 H new ATOM 0 HE1 HIS A 95 9.918 3.675 7.778 1.00 0.43 H new ATOM 1400 N THR A 96 7.711 -1.600 6.398 1.00 0.22 N ATOM 1401 CA THR A 96 8.437 -2.377 7.372 1.00 0.27 C ATOM 1402 C THR A 96 9.036 -3.609 6.700 1.00 0.32 C ATOM 1403 O THR A 96 10.134 -4.050 7.034 1.00 0.40 O ATOM 1404 CB THR A 96 7.487 -2.776 8.530 1.00 0.35 C ATOM 1405 OG1 THR A 96 7.724 -1.948 9.677 1.00 0.62 O ATOM 1406 CG2 THR A 96 7.621 -4.243 8.903 1.00 0.31 C ATOM 0 H THR A 96 6.718 -1.825 6.342 1.00 0.22 H new ATOM 0 HA THR A 96 9.252 -1.785 7.787 1.00 0.27 H new ATOM 0 HB THR A 96 6.467 -2.622 8.179 1.00 0.35 H new ATOM 0 HG1 THR A 96 7.116 -2.209 10.400 1.00 0.62 H new ATOM 0 HG21 THR A 96 6.936 -4.475 9.718 1.00 0.31 H new ATOM 0 HG22 THR A 96 7.379 -4.862 8.039 1.00 0.31 H new ATOM 0 HG23 THR A 96 8.644 -4.446 9.220 1.00 0.31 H new ATOM 1414 N ARG A 97 8.313 -4.148 5.729 1.00 0.34 N ATOM 1415 CA ARG A 97 8.761 -5.332 5.015 1.00 0.45 C ATOM 1416 C ARG A 97 9.935 -5.038 4.102 1.00 0.57 C ATOM 1417 O ARG A 97 10.637 -5.950 3.684 1.00 0.67 O ATOM 1418 CB ARG A 97 7.613 -5.942 4.229 1.00 0.58 C ATOM 1419 CG ARG A 97 6.665 -6.725 5.109 1.00 1.52 C ATOM 1420 CD ARG A 97 7.332 -7.983 5.638 1.00 2.27 C ATOM 1421 NE ARG A 97 6.427 -8.827 6.412 1.00 3.09 N ATOM 1422 CZ ARG A 97 6.827 -9.858 7.156 1.00 3.77 C ATOM 1423 NH1 ARG A 97 8.118 -10.151 7.254 1.00 3.78 N ATOM 1424 NH2 ARG A 97 5.934 -10.589 7.807 1.00 4.68 N ATOM 0 H ARG A 97 7.413 -3.783 5.418 1.00 0.34 H new ATOM 0 HA ARG A 97 9.104 -6.051 5.759 1.00 0.45 H new ATOM 0 HB2 ARG A 97 7.063 -5.150 3.721 1.00 0.58 H new ATOM 0 HB3 ARG A 97 8.013 -6.598 3.456 1.00 0.58 H new ATOM 0 HG2 ARG A 97 6.339 -6.103 5.943 1.00 1.52 H new ATOM 0 HG3 ARG A 97 5.773 -6.992 4.542 1.00 1.52 H new ATOM 0 HD2 ARG A 97 7.728 -8.557 4.800 1.00 2.27 H new ATOM 0 HD3 ARG A 97 8.181 -7.703 6.262 1.00 2.27 H new ATOM 0 HE ARG A 97 5.430 -8.615 6.382 1.00 3.09 H new ATOM 0 HH11 ARG A 97 8.808 -9.586 6.759 1.00 3.78 H new ATOM 0 HH12 ARG A 97 8.420 -10.941 7.824 1.00 3.78 H new ATOM 0 HH21 ARG A 97 4.942 -10.362 7.738 1.00 4.68 H new ATOM 0 HH22 ARG A 97 6.239 -11.378 8.377 1.00 4.68 H new