USER MOD reduce.3.24.130724 H: found=0, std=0, add=627, rem=0, adj=19 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 88 HIS : no HD1:sc= -0.156 K(o=-0.74,f=-2.1) USER MOD Set 1.2: A 92 GLN : amide:sc= -0.587 K(o=-0.74,f=-1.6) USER MOD Set 2.1: A 46 SER OG : rot 180:sc= 0.0134 USER MOD Set 2.2: A 49 THR OG1 : rot 20:sc= -2.08! USER MOD Set 3.1: A 21 GLN : amide:sc= -1.34! C(o=-1.8!,f=-5.5!) USER MOD Set 3.2: A 95 HIS : no HE2:sc= -0.422 K(o=-1.8,f=-4.2) USER MOD Set 4.1: A 20 GLN : amide:sc= -0.17 K(o=-0.65,f=-1.2) USER MOD Set 4.2: A 23 GLN : amide:sc= -0.484 X(o=-0.65,f=-0.68) USER MOD Set 5.1: A 19 GLN : amide:sc= -0.0163 X(o=-0.016,f=-0.16) USER MOD Set 5.2: A 22 GLN : amide:sc= 0 X(o=-0.016,f=-0.016) USER MOD Single : A 7 THR OG1 : rot -45:sc= 0.698 USER MOD Single : A 14 ASN : amide:sc= 0.595 K(o=0.59,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 87:sc= 0.29 USER MOD Single : A 33 THR OG1 : rot 71:sc= 0.279 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -24:sc= 0.309 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot -80:sc= 0.276 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.3 USER MOD Single : A 66 ASN : amide:sc= -1.62! X(o=-1.6!,f=-1.2) USER MOD Single : A 67 THR OG1 : rot 72:sc= 0.027 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= -0.0456 X(o=-0.046,f=0) USER MOD Single : A 71 ASN : amide:sc= -2.43! C(o=-2.4!,f=-3.8!) USER MOD Single : A 72 THR OG1 : rot -66:sc= 0.0925 USER MOD Single : A 84 HIS : no HE2:sc= -1.67 X(o=-1.7,f=-2.2) USER MOD Single : A 86 THR OG1 : rot 180:sc= 0.856 USER MOD Single : A 91 THR OG1 : rot 90:sc= 1.16 USER MOD Single : A 93 HIS : no HD1:sc= -0.552 X(o=-0.55,f=-0.35) USER MOD Single : A 96 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ALA A 5 10.404 -5.759 -7.851 1.00 0.62 N ATOM 42 CA ALA A 5 9.962 -4.373 -7.779 1.00 0.56 C ATOM 43 C ALA A 5 10.107 -3.828 -6.365 1.00 0.49 C ATOM 44 O ALA A 5 9.862 -2.652 -6.112 1.00 0.45 O ATOM 45 CB ALA A 5 8.527 -4.246 -8.262 1.00 0.59 C ATOM 0 HA ALA A 5 10.599 -3.778 -8.434 1.00 0.56 H new ATOM 0 HB1 ALA A 5 8.214 -3.204 -8.201 1.00 0.59 H new ATOM 0 HB2 ALA A 5 8.460 -4.586 -9.296 1.00 0.59 H new ATOM 0 HB3 ALA A 5 7.877 -4.857 -7.636 1.00 0.59 H new ATOM 51 N ALA A 6 10.514 -4.688 -5.447 1.00 0.50 N ATOM 52 CA ALA A 6 10.809 -4.272 -4.087 1.00 0.46 C ATOM 53 C ALA A 6 12.035 -3.382 -4.068 1.00 0.48 C ATOM 54 O ALA A 6 11.996 -2.282 -3.519 1.00 0.56 O ATOM 55 CB ALA A 6 10.998 -5.488 -3.203 1.00 0.51 C ATOM 0 H ALA A 6 10.648 -5.684 -5.621 1.00 0.50 H new ATOM 0 HA ALA A 6 9.970 -3.696 -3.696 1.00 0.46 H new ATOM 0 HB1 ALA A 6 11.219 -5.167 -2.185 1.00 0.51 H new ATOM 0 HB2 ALA A 6 10.086 -6.085 -3.205 1.00 0.51 H new ATOM 0 HB3 ALA A 6 11.825 -6.088 -3.582 1.00 0.51 H new ATOM 61 N THR A 7 13.124 -3.840 -4.676 1.00 0.52 N ATOM 62 CA THR A 7 14.296 -2.999 -4.850 1.00 0.52 C ATOM 63 C THR A 7 14.036 -1.873 -5.860 1.00 0.50 C ATOM 64 O THR A 7 14.941 -1.112 -6.201 1.00 0.51 O ATOM 65 CB THR A 7 15.529 -3.824 -5.269 1.00 0.61 C ATOM 66 OG1 THR A 7 16.704 -3.003 -5.272 1.00 0.64 O ATOM 67 CG2 THR A 7 15.342 -4.452 -6.641 1.00 0.69 C ATOM 0 H THR A 7 13.217 -4.783 -5.053 1.00 0.52 H new ATOM 0 HA THR A 7 14.507 -2.545 -3.882 1.00 0.52 H new ATOM 0 HB THR A 7 15.648 -4.625 -4.540 1.00 0.61 H new ATOM 0 HG1 THR A 7 16.504 -2.148 -5.707 1.00 0.64 H new ATOM 0 HG21 THR A 7 16.231 -5.026 -6.903 1.00 0.69 H new ATOM 0 HG22 THR A 7 14.476 -5.113 -6.623 1.00 0.69 H new ATOM 0 HG23 THR A 7 15.185 -3.668 -7.382 1.00 0.69 H new ATOM 75 N ASP A 8 12.796 -1.751 -6.333 1.00 0.49 N ATOM 76 CA ASP A 8 12.401 -0.604 -7.136 1.00 0.48 C ATOM 77 C ASP A 8 11.670 0.361 -6.245 1.00 0.40 C ATOM 78 O ASP A 8 11.818 1.573 -6.347 1.00 0.40 O ATOM 79 CB ASP A 8 11.453 -0.986 -8.257 1.00 0.54 C ATOM 80 CG ASP A 8 12.080 -0.892 -9.632 1.00 0.64 C ATOM 81 OD1 ASP A 8 12.514 -1.930 -10.168 1.00 0.75 O ATOM 82 OD2 ASP A 8 12.141 0.225 -10.188 1.00 0.73 O ATOM 0 H ASP A 8 12.053 -2.432 -6.173 1.00 0.49 H new ATOM 0 HA ASP A 8 13.304 -0.176 -7.572 1.00 0.48 H new ATOM 0 HB2 ASP A 8 11.102 -2.005 -8.095 1.00 0.54 H new ATOM 0 HB3 ASP A 8 10.578 -0.338 -8.220 1.00 0.54 H new ATOM 87 N LEU A 9 10.868 -0.204 -5.367 1.00 0.36 N ATOM 88 CA LEU A 9 10.126 0.576 -4.413 1.00 0.30 C ATOM 89 C LEU A 9 11.077 1.241 -3.461 1.00 0.28 C ATOM 90 O LEU A 9 11.111 2.462 -3.322 1.00 0.26 O ATOM 91 CB LEU A 9 9.208 -0.292 -3.587 1.00 0.29 C ATOM 92 CG LEU A 9 8.642 0.444 -2.381 1.00 0.25 C ATOM 93 CD1 LEU A 9 7.626 1.481 -2.829 1.00 0.24 C ATOM 94 CD2 LEU A 9 8.073 -0.534 -1.375 1.00 0.26 C ATOM 0 H LEU A 9 10.716 -1.210 -5.299 1.00 0.36 H new ATOM 0 HA LEU A 9 9.541 1.305 -4.973 1.00 0.30 H new ATOM 0 HB2 LEU A 9 8.387 -0.645 -4.211 1.00 0.29 H new ATOM 0 HB3 LEU A 9 9.753 -1.173 -3.248 1.00 0.29 H new ATOM 0 HG LEU A 9 9.446 0.978 -1.875 1.00 0.25 H new ATOM 0 HD11 LEU A 9 7.228 2.001 -1.957 1.00 0.24 H new ATOM 0 HD12 LEU A 9 8.108 2.200 -3.492 1.00 0.24 H new ATOM 0 HD13 LEU A 9 6.812 0.987 -3.360 1.00 0.24 H new ATOM 0 HD21 LEU A 9 7.674 0.013 -0.521 1.00 0.26 H new ATOM 0 HD22 LEU A 9 7.275 -1.112 -1.841 1.00 0.26 H new ATOM 0 HD23 LEU A 9 8.860 -1.208 -1.038 1.00 0.26 H new ATOM 106 N ALA A 10 11.853 0.396 -2.809 1.00 0.31 N ATOM 107 CA ALA A 10 12.884 0.848 -1.888 1.00 0.32 C ATOM 108 C ALA A 10 13.961 1.634 -2.631 1.00 0.35 C ATOM 109 O ALA A 10 14.942 2.077 -2.038 1.00 0.39 O ATOM 110 CB ALA A 10 13.480 -0.331 -1.135 1.00 0.42 C ATOM 0 H ALA A 10 11.789 -0.618 -2.900 1.00 0.31 H new ATOM 0 HA ALA A 10 12.429 1.516 -1.157 1.00 0.32 H new ATOM 0 HB1 ALA A 10 14.250 0.026 -0.451 1.00 0.42 H new ATOM 0 HB2 ALA A 10 12.696 -0.835 -0.569 1.00 0.42 H new ATOM 0 HB3 ALA A 10 13.922 -1.030 -1.845 1.00 0.42 H new ATOM 116 N ALA A 11 13.754 1.812 -3.930 1.00 0.36 N ATOM 117 CA ALA A 11 14.584 2.669 -4.742 1.00 0.41 C ATOM 118 C ALA A 11 14.034 4.089 -4.728 1.00 0.39 C ATOM 119 O ALA A 11 14.799 5.051 -4.730 1.00 0.44 O ATOM 120 CB ALA A 11 14.655 2.139 -6.150 1.00 0.51 C ATOM 0 H ALA A 11 12.999 1.359 -4.445 1.00 0.36 H new ATOM 0 HA ALA A 11 15.593 2.684 -4.330 1.00 0.41 H new ATOM 0 HB1 ALA A 11 15.284 2.793 -6.754 1.00 0.51 H new ATOM 0 HB2 ALA A 11 15.080 1.135 -6.140 1.00 0.51 H new ATOM 0 HB3 ALA A 11 13.653 2.104 -6.577 1.00 0.51 H new ATOM 126 N ARG A 12 12.701 4.225 -4.705 1.00 0.36 N ATOM 127 CA ARG A 12 12.075 5.524 -4.502 1.00 0.41 C ATOM 128 C ARG A 12 12.391 6.014 -3.105 1.00 0.34 C ATOM 129 O ARG A 12 12.564 7.204 -2.854 1.00 0.38 O ATOM 130 CB ARG A 12 10.559 5.404 -4.631 1.00 0.54 C ATOM 131 CG ARG A 12 10.026 5.372 -6.038 1.00 0.68 C ATOM 132 CD ARG A 12 10.210 4.013 -6.654 1.00 0.64 C ATOM 133 NE ARG A 12 9.398 3.838 -7.859 1.00 1.29 N ATOM 134 CZ ARG A 12 9.723 3.040 -8.875 1.00 1.49 C ATOM 135 NH1 ARG A 12 10.836 2.320 -8.830 1.00 1.30 N ATOM 136 NH2 ARG A 12 8.925 2.960 -9.933 1.00 2.35 N ATOM 0 H ARG A 12 12.045 3.453 -4.824 1.00 0.36 H new ATOM 0 HA ARG A 12 12.455 6.218 -5.252 1.00 0.41 H new ATOM 0 HB2 ARG A 12 10.240 4.496 -4.120 1.00 0.54 H new ATOM 0 HB3 ARG A 12 10.100 6.243 -4.107 1.00 0.54 H new ATOM 0 HG2 ARG A 12 8.968 5.634 -6.036 1.00 0.68 H new ATOM 0 HG3 ARG A 12 10.538 6.121 -6.642 1.00 0.68 H new ATOM 0 HD2 ARG A 12 11.261 3.868 -6.902 1.00 0.64 H new ATOM 0 HD3 ARG A 12 9.946 3.247 -5.925 1.00 0.64 H new ATOM 0 HE ARG A 12 8.525 4.362 -7.925 1.00 1.29 H new ATOM 0 HH11 ARG A 12 11.447 2.376 -8.015 1.00 1.30 H new ATOM 0 HH12 ARG A 12 11.081 1.710 -9.610 1.00 1.30 H new ATOM 0 HH21 ARG A 12 8.066 3.509 -9.966 1.00 2.35 H new ATOM 0 HH22 ARG A 12 9.171 2.350 -10.712 1.00 2.35 H new ATOM 150 N LEU A 13 12.462 5.052 -2.206 1.00 0.29 N ATOM 151 CA LEU A 13 12.658 5.308 -0.790 1.00 0.28 C ATOM 152 C LEU A 13 14.121 5.564 -0.519 1.00 0.31 C ATOM 153 O LEU A 13 14.493 6.301 0.393 1.00 0.33 O ATOM 154 CB LEU A 13 12.177 4.102 0.012 1.00 0.27 C ATOM 155 CG LEU A 13 10.657 3.978 0.218 1.00 0.27 C ATOM 156 CD1 LEU A 13 9.886 4.241 -1.056 1.00 0.74 C ATOM 157 CD2 LEU A 13 10.313 2.609 0.765 1.00 0.70 C ATOM 0 H LEU A 13 12.385 4.062 -2.438 1.00 0.29 H new ATOM 0 HA LEU A 13 12.086 6.187 -0.492 1.00 0.28 H new ATOM 0 HB2 LEU A 13 12.529 3.198 -0.486 1.00 0.27 H new ATOM 0 HB3 LEU A 13 12.653 4.132 0.992 1.00 0.27 H new ATOM 0 HG LEU A 13 10.363 4.740 0.939 1.00 0.27 H new ATOM 0 HD11 LEU A 13 8.818 4.142 -0.862 1.00 0.74 H new ATOM 0 HD12 LEU A 13 10.099 5.250 -1.408 1.00 0.74 H new ATOM 0 HD13 LEU A 13 10.185 3.520 -1.817 1.00 0.74 H new ATOM 0 HD21 LEU A 13 9.235 2.534 0.906 1.00 0.70 H new ATOM 0 HD22 LEU A 13 10.641 1.843 0.062 1.00 0.70 H new ATOM 0 HD23 LEU A 13 10.815 2.463 1.721 1.00 0.70 H new ATOM 169 N ASN A 14 14.939 4.905 -1.309 1.00 0.35 N ATOM 170 CA ASN A 14 16.382 5.082 -1.296 1.00 0.41 C ATOM 171 C ASN A 14 16.762 6.551 -1.376 1.00 0.43 C ATOM 172 O ASN A 14 16.340 7.267 -2.286 1.00 0.84 O ATOM 173 CB ASN A 14 16.956 4.338 -2.491 1.00 0.52 C ATOM 174 CG ASN A 14 18.130 3.445 -2.149 1.00 0.81 C ATOM 175 OD1 ASN A 14 19.270 3.900 -2.054 1.00 1.39 O ATOM 176 ND2 ASN A 14 17.862 2.157 -2.003 1.00 0.65 N ATOM 0 H ASN A 14 14.619 4.218 -1.992 1.00 0.35 H new ATOM 0 HA ASN A 14 16.784 4.690 -0.362 1.00 0.41 H new ATOM 0 HB2 ASN A 14 16.170 3.732 -2.942 1.00 0.52 H new ATOM 0 HB3 ASN A 14 17.270 5.063 -3.242 1.00 0.52 H new ATOM 0 HD21 ASN A 14 18.615 1.499 -1.804 1.00 0.65 H new ATOM 0 HD22 ASN A 14 16.902 1.823 -2.090 1.00 0.65 H new ATOM 183 N GLY A 15 17.552 6.994 -0.415 1.00 0.48 N ATOM 184 CA GLY A 15 17.974 8.375 -0.381 1.00 0.49 C ATOM 185 C GLY A 15 17.107 9.211 0.529 1.00 0.46 C ATOM 186 O GLY A 15 17.554 10.219 1.075 1.00 0.56 O ATOM 0 H GLY A 15 17.911 6.418 0.347 1.00 0.48 H new ATOM 0 HA2 GLY A 15 19.009 8.429 -0.045 1.00 0.49 H new ATOM 0 HA3 GLY A 15 17.944 8.788 -1.389 1.00 0.49 H new ATOM 190 N LEU A 16 15.869 8.780 0.699 1.00 0.38 N ATOM 191 CA LEU A 16 14.888 9.527 1.467 1.00 0.35 C ATOM 192 C LEU A 16 14.912 9.139 2.935 1.00 0.35 C ATOM 193 O LEU A 16 15.478 8.116 3.315 1.00 0.37 O ATOM 194 CB LEU A 16 13.484 9.291 0.899 1.00 0.32 C ATOM 195 CG LEU A 16 13.082 10.187 -0.268 1.00 0.35 C ATOM 196 CD1 LEU A 16 13.245 11.634 0.133 1.00 0.94 C ATOM 197 CD2 LEU A 16 13.902 9.875 -1.512 1.00 0.82 C ATOM 0 H LEU A 16 15.516 7.905 0.310 1.00 0.38 H new ATOM 0 HA LEU A 16 15.145 10.583 1.390 1.00 0.35 H new ATOM 0 HB2 LEU A 16 13.413 8.252 0.577 1.00 0.32 H new ATOM 0 HB3 LEU A 16 12.760 9.426 1.702 1.00 0.32 H new ATOM 0 HG LEU A 16 12.037 9.997 -0.513 1.00 0.35 H new ATOM 0 HD11 LEU A 16 12.958 12.277 -0.699 1.00 0.94 H new ATOM 0 HD12 LEU A 16 12.609 11.847 0.992 1.00 0.94 H new ATOM 0 HD13 LEU A 16 14.286 11.824 0.396 1.00 0.94 H new ATOM 0 HD21 LEU A 16 13.592 10.530 -2.326 1.00 0.82 H new ATOM 0 HD22 LEU A 16 14.959 10.035 -1.300 1.00 0.82 H new ATOM 0 HD23 LEU A 16 13.743 8.836 -1.802 1.00 0.82 H new ATOM 209 N SER A 17 14.292 9.976 3.750 1.00 0.35 N ATOM 210 CA SER A 17 14.120 9.699 5.163 1.00 0.37 C ATOM 211 C SER A 17 12.901 8.813 5.362 1.00 0.33 C ATOM 212 O SER A 17 12.010 8.803 4.515 1.00 0.31 O ATOM 213 CB SER A 17 13.960 11.008 5.930 1.00 0.39 C ATOM 214 OG SER A 17 15.179 11.729 5.962 1.00 1.08 O ATOM 0 H SER A 17 13.894 10.866 3.449 1.00 0.35 H new ATOM 0 HA SER A 17 14.999 9.179 5.543 1.00 0.37 H new ATOM 0 HB2 SER A 17 13.186 11.616 5.462 1.00 0.39 H new ATOM 0 HB3 SER A 17 13.630 10.800 6.948 1.00 0.39 H new ATOM 0 HG SER A 17 15.052 12.565 6.457 1.00 1.08 H new ATOM 220 N PRO A 18 12.852 8.057 6.467 1.00 0.36 N ATOM 221 CA PRO A 18 11.800 7.062 6.718 1.00 0.35 C ATOM 222 C PRO A 18 10.388 7.570 6.418 1.00 0.31 C ATOM 223 O PRO A 18 9.599 6.871 5.777 1.00 0.29 O ATOM 224 CB PRO A 18 11.975 6.755 8.201 1.00 0.39 C ATOM 225 CG PRO A 18 13.435 6.943 8.430 1.00 0.42 C ATOM 226 CD PRO A 18 13.827 8.110 7.575 1.00 0.45 C ATOM 0 HA PRO A 18 11.899 6.194 6.067 1.00 0.35 H new ATOM 0 HB2 PRO A 18 11.382 7.427 8.822 1.00 0.39 H new ATOM 0 HB3 PRO A 18 11.660 5.739 8.440 1.00 0.39 H new ATOM 0 HG2 PRO A 18 13.645 7.139 9.481 1.00 0.42 H new ATOM 0 HG3 PRO A 18 13.994 6.049 8.154 1.00 0.42 H new ATOM 0 HD2 PRO A 18 13.764 9.050 8.123 1.00 0.45 H new ATOM 0 HD3 PRO A 18 14.852 8.019 7.215 1.00 0.45 H new ATOM 234 N GLN A 19 10.085 8.791 6.846 1.00 0.32 N ATOM 235 CA GLN A 19 8.765 9.378 6.623 1.00 0.32 C ATOM 236 C GLN A 19 8.541 9.695 5.144 1.00 0.29 C ATOM 237 O GLN A 19 7.436 9.540 4.635 1.00 0.28 O ATOM 238 CB GLN A 19 8.592 10.641 7.455 1.00 0.36 C ATOM 239 CG GLN A 19 7.199 11.221 7.345 1.00 0.71 C ATOM 240 CD GLN A 19 6.162 10.413 8.095 1.00 1.28 C ATOM 241 OE1 GLN A 19 5.574 9.482 7.550 1.00 2.00 O ATOM 242 NE2 GLN A 19 5.924 10.769 9.345 1.00 2.04 N ATOM 0 H GLN A 19 10.735 9.395 7.350 1.00 0.32 H new ATOM 0 HA GLN A 19 8.022 8.643 6.933 1.00 0.32 H new ATOM 0 HB2 GLN A 19 8.807 10.416 8.500 1.00 0.36 H new ATOM 0 HB3 GLN A 19 9.319 11.387 7.133 1.00 0.36 H new ATOM 0 HG2 GLN A 19 7.205 12.241 7.729 1.00 0.71 H new ATOM 0 HG3 GLN A 19 6.917 11.278 6.294 1.00 0.71 H new ATOM 0 HE21 GLN A 19 6.435 11.548 9.759 1.00 2.04 H new ATOM 0 HE22 GLN A 19 5.229 10.264 9.896 1.00 2.04 H new ATOM 251 N GLN A 20 9.594 10.107 4.449 1.00 0.28 N ATOM 252 CA GLN A 20 9.498 10.403 3.019 1.00 0.27 C ATOM 253 C GLN A 20 9.301 9.102 2.263 1.00 0.24 C ATOM 254 O GLN A 20 8.482 9.000 1.348 1.00 0.23 O ATOM 255 CB GLN A 20 10.775 11.077 2.522 1.00 0.30 C ATOM 256 CG GLN A 20 10.944 12.517 2.973 1.00 0.37 C ATOM 257 CD GLN A 20 9.849 13.426 2.451 1.00 0.95 C ATOM 258 OE1 GLN A 20 9.301 13.200 1.372 1.00 1.78 O ATOM 259 NE2 GLN A 20 9.527 14.461 3.207 1.00 1.68 N ATOM 0 H GLN A 20 10.523 10.244 4.848 1.00 0.28 H new ATOM 0 HA GLN A 20 8.657 11.076 2.852 1.00 0.27 H new ATOM 0 HB2 GLN A 20 11.633 10.499 2.865 1.00 0.30 H new ATOM 0 HB3 GLN A 20 10.786 11.047 1.432 1.00 0.30 H new ATOM 0 HG2 GLN A 20 10.952 12.554 4.062 1.00 0.37 H new ATOM 0 HG3 GLN A 20 11.911 12.888 2.634 1.00 0.37 H new ATOM 0 HE21 GLN A 20 10.006 14.613 4.095 1.00 1.68 H new ATOM 0 HE22 GLN A 20 8.800 15.108 2.903 1.00 1.68 H new ATOM 268 N GLN A 21 10.086 8.118 2.668 1.00 0.24 N ATOM 269 CA GLN A 21 9.969 6.758 2.176 1.00 0.22 C ATOM 270 C GLN A 21 8.553 6.253 2.377 1.00 0.21 C ATOM 271 O GLN A 21 7.981 5.578 1.521 1.00 0.25 O ATOM 272 CB GLN A 21 10.946 5.875 2.950 1.00 0.25 C ATOM 273 CG GLN A 21 12.398 6.253 2.739 1.00 0.28 C ATOM 274 CD GLN A 21 13.337 5.450 3.614 1.00 0.35 C ATOM 275 OE1 GLN A 21 12.968 5.013 4.705 1.00 1.22 O ATOM 276 NE2 GLN A 21 14.557 5.254 3.146 1.00 1.06 N ATOM 0 H GLN A 21 10.830 8.243 3.355 1.00 0.24 H new ATOM 0 HA GLN A 21 10.201 6.729 1.111 1.00 0.22 H new ATOM 0 HB2 GLN A 21 10.714 5.935 4.013 1.00 0.25 H new ATOM 0 HB3 GLN A 21 10.802 4.837 2.650 1.00 0.25 H new ATOM 0 HG2 GLN A 21 12.662 6.101 1.692 1.00 0.28 H new ATOM 0 HG3 GLN A 21 12.528 7.315 2.949 1.00 0.28 H new ATOM 0 HE21 GLN A 21 14.822 5.634 2.237 1.00 1.06 H new ATOM 0 HE22 GLN A 21 15.234 4.723 3.694 1.00 1.06 H new ATOM 285 N GLN A 22 7.997 6.602 3.522 1.00 0.21 N ATOM 286 CA GLN A 22 6.648 6.226 3.869 1.00 0.21 C ATOM 287 C GLN A 22 5.665 6.912 2.934 1.00 0.18 C ATOM 288 O GLN A 22 4.760 6.278 2.426 1.00 0.17 O ATOM 289 CB GLN A 22 6.371 6.601 5.318 1.00 0.27 C ATOM 290 CG GLN A 22 5.400 5.693 6.015 1.00 0.46 C ATOM 291 CD GLN A 22 4.899 6.258 7.327 1.00 0.92 C ATOM 292 OE1 GLN A 22 5.495 6.034 8.379 1.00 1.56 O ATOM 293 NE2 GLN A 22 3.799 6.986 7.280 1.00 1.60 N ATOM 0 H GLN A 22 8.472 7.155 4.235 1.00 0.21 H new ATOM 0 HA GLN A 22 6.528 5.148 3.761 1.00 0.21 H new ATOM 0 HB2 GLN A 22 7.312 6.599 5.868 1.00 0.27 H new ATOM 0 HB3 GLN A 22 5.985 7.620 5.350 1.00 0.27 H new ATOM 0 HG2 GLN A 22 4.550 5.506 5.358 1.00 0.46 H new ATOM 0 HG3 GLN A 22 5.878 4.731 6.199 1.00 0.46 H new ATOM 0 HE21 GLN A 22 3.333 7.149 6.387 1.00 1.60 H new ATOM 0 HE22 GLN A 22 3.415 7.385 8.136 1.00 1.60 H new ATOM 302 N GLN A 23 5.887 8.201 2.692 1.00 0.19 N ATOM 303 CA GLN A 23 5.035 9.011 1.817 1.00 0.18 C ATOM 304 C GLN A 23 4.872 8.423 0.429 1.00 0.15 C ATOM 305 O GLN A 23 3.801 8.513 -0.156 1.00 0.15 O ATOM 306 CB GLN A 23 5.616 10.389 1.680 1.00 0.20 C ATOM 307 CG GLN A 23 5.575 11.172 2.973 1.00 0.24 C ATOM 308 CD GLN A 23 6.201 12.544 2.856 1.00 0.30 C ATOM 309 OE1 GLN A 23 6.179 13.162 1.790 1.00 1.05 O ATOM 310 NE2 GLN A 23 6.754 13.036 3.950 1.00 1.24 N ATOM 0 H GLN A 23 6.666 8.719 3.098 1.00 0.19 H new ATOM 0 HA GLN A 23 4.051 9.037 2.285 1.00 0.18 H new ATOM 0 HB2 GLN A 23 6.649 10.311 1.340 1.00 0.20 H new ATOM 0 HB3 GLN A 23 5.068 10.935 0.912 1.00 0.20 H new ATOM 0 HG2 GLN A 23 4.539 11.278 3.294 1.00 0.24 H new ATOM 0 HG3 GLN A 23 6.093 10.608 3.749 1.00 0.24 H new ATOM 0 HE21 GLN A 23 6.751 12.491 4.812 1.00 1.24 H new ATOM 0 HE22 GLN A 23 7.184 13.961 3.932 1.00 1.24 H new ATOM 319 N THR A 24 5.937 7.861 -0.111 1.00 0.15 N ATOM 320 CA THR A 24 5.879 7.222 -1.411 1.00 0.14 C ATOM 321 C THR A 24 4.831 6.115 -1.414 1.00 0.12 C ATOM 322 O THR A 24 4.019 6.021 -2.330 1.00 0.12 O ATOM 323 CB THR A 24 7.260 6.668 -1.771 1.00 0.16 C ATOM 324 OG1 THR A 24 8.104 7.732 -2.228 1.00 0.19 O ATOM 325 CG2 THR A 24 7.172 5.572 -2.825 1.00 0.17 C ATOM 0 H THR A 24 6.855 7.834 0.333 1.00 0.15 H new ATOM 0 HA THR A 24 5.589 7.958 -2.161 1.00 0.14 H new ATOM 0 HB THR A 24 7.689 6.223 -0.873 1.00 0.16 H new ATOM 0 HG1 THR A 24 8.987 7.374 -2.456 1.00 0.19 H new ATOM 0 HG21 THR A 24 8.173 5.205 -3.053 1.00 0.17 H new ATOM 0 HG22 THR A 24 6.562 4.752 -2.447 1.00 0.17 H new ATOM 0 HG23 THR A 24 6.718 5.974 -3.731 1.00 0.17 H new ATOM 333 N LEU A 25 4.813 5.320 -0.358 1.00 0.12 N ATOM 334 CA LEU A 25 3.790 4.299 -0.199 1.00 0.11 C ATOM 335 C LEU A 25 2.494 4.972 0.190 1.00 0.11 C ATOM 336 O LEU A 25 1.436 4.666 -0.323 1.00 0.10 O ATOM 337 CB LEU A 25 4.182 3.337 0.896 1.00 0.12 C ATOM 338 CG LEU A 25 5.457 2.553 0.665 1.00 0.14 C ATOM 339 CD1 LEU A 25 6.079 2.215 2.003 1.00 0.32 C ATOM 340 CD2 LEU A 25 5.155 1.293 -0.126 1.00 0.39 C ATOM 0 H LEU A 25 5.493 5.361 0.401 1.00 0.12 H new ATOM 0 HA LEU A 25 3.677 3.752 -1.135 1.00 0.11 H new ATOM 0 HB2 LEU A 25 4.287 3.898 1.825 1.00 0.12 H new ATOM 0 HB3 LEU A 25 3.365 2.630 1.041 1.00 0.12 H new ATOM 0 HG LEU A 25 6.162 3.152 0.088 1.00 0.14 H new ATOM 0 HD11 LEU A 25 6.998 1.650 1.845 1.00 0.32 H new ATOM 0 HD12 LEU A 25 6.307 3.135 2.541 1.00 0.32 H new ATOM 0 HD13 LEU A 25 5.381 1.616 2.588 1.00 0.32 H new ATOM 0 HD21 LEU A 25 6.077 0.735 -0.288 1.00 0.39 H new ATOM 0 HD22 LEU A 25 4.450 0.675 0.430 1.00 0.39 H new ATOM 0 HD23 LEU A 25 4.721 1.563 -1.089 1.00 0.39 H new ATOM 352 N ALA A 26 2.613 5.931 1.079 1.00 0.12 N ATOM 353 CA ALA A 26 1.486 6.704 1.572 1.00 0.13 C ATOM 354 C ALA A 26 0.880 7.582 0.477 1.00 0.13 C ATOM 355 O ALA A 26 -0.005 8.403 0.720 1.00 0.16 O ATOM 356 CB ALA A 26 1.956 7.535 2.759 1.00 0.16 C ATOM 0 H ALA A 26 3.506 6.203 1.489 1.00 0.12 H new ATOM 0 HA ALA A 26 0.693 6.027 1.890 1.00 0.13 H new ATOM 0 HB1 ALA A 26 1.123 8.123 3.144 1.00 0.16 H new ATOM 0 HB2 ALA A 26 2.326 6.874 3.543 1.00 0.16 H new ATOM 0 HB3 ALA A 26 2.756 8.204 2.441 1.00 0.16 H new ATOM 362 N THR A 27 1.373 7.376 -0.726 1.00 0.12 N ATOM 363 CA THR A 27 0.883 8.023 -1.912 1.00 0.12 C ATOM 364 C THR A 27 0.486 6.950 -2.919 1.00 0.11 C ATOM 365 O THR A 27 -0.606 6.966 -3.467 1.00 0.11 O ATOM 366 CB THR A 27 1.978 8.932 -2.507 1.00 0.15 C ATOM 367 OG1 THR A 27 2.047 10.161 -1.777 1.00 0.20 O ATOM 368 CG2 THR A 27 1.754 9.197 -3.985 1.00 0.15 C ATOM 0 H THR A 27 2.146 6.735 -0.904 1.00 0.12 H new ATOM 0 HA THR A 27 0.018 8.641 -1.670 1.00 0.12 H new ATOM 0 HB THR A 27 2.930 8.410 -2.416 1.00 0.15 H new ATOM 0 HG1 THR A 27 2.649 10.053 -1.011 1.00 0.20 H new ATOM 0 HG21 THR A 27 2.548 9.841 -4.364 1.00 0.15 H new ATOM 0 HG22 THR A 27 1.762 8.253 -4.529 1.00 0.15 H new ATOM 0 HG23 THR A 27 0.791 9.688 -4.125 1.00 0.15 H new ATOM 376 N LEU A 28 1.389 6.001 -3.108 1.00 0.09 N ATOM 377 CA LEU A 28 1.216 4.891 -4.018 1.00 0.09 C ATOM 378 C LEU A 28 0.148 3.929 -3.543 1.00 0.08 C ATOM 379 O LEU A 28 -0.670 3.460 -4.318 1.00 0.08 O ATOM 380 CB LEU A 28 2.528 4.145 -4.133 1.00 0.10 C ATOM 381 CG LEU A 28 2.377 2.681 -4.502 1.00 0.11 C ATOM 382 CD1 LEU A 28 2.497 2.482 -5.996 1.00 0.42 C ATOM 383 CD2 LEU A 28 3.363 1.831 -3.726 1.00 0.49 C ATOM 0 H LEU A 28 2.284 5.985 -2.618 1.00 0.09 H new ATOM 0 HA LEU A 28 0.904 5.292 -4.982 1.00 0.09 H new ATOM 0 HB2 LEU A 28 3.148 4.636 -4.883 1.00 0.10 H new ATOM 0 HB3 LEU A 28 3.059 4.217 -3.184 1.00 0.10 H new ATOM 0 HG LEU A 28 1.376 2.352 -4.221 1.00 0.11 H new ATOM 0 HD11 LEU A 28 2.385 1.424 -6.232 1.00 0.42 H new ATOM 0 HD12 LEU A 28 1.718 3.051 -6.503 1.00 0.42 H new ATOM 0 HD13 LEU A 28 3.475 2.827 -6.332 1.00 0.42 H new ATOM 0 HD21 LEU A 28 3.239 0.784 -4.004 1.00 0.49 H new ATOM 0 HD22 LEU A 28 4.379 2.150 -3.957 1.00 0.49 H new ATOM 0 HD23 LEU A 28 3.181 1.946 -2.658 1.00 0.49 H new ATOM 395 N VAL A 29 0.192 3.624 -2.269 1.00 0.08 N ATOM 396 CA VAL A 29 -0.757 2.713 -1.660 1.00 0.09 C ATOM 397 C VAL A 29 -2.142 3.316 -1.708 1.00 0.08 C ATOM 398 O VAL A 29 -3.153 2.628 -1.874 1.00 0.09 O ATOM 399 CB VAL A 29 -0.368 2.411 -0.202 1.00 0.10 C ATOM 400 CG1 VAL A 29 -1.497 1.702 0.528 1.00 0.11 C ATOM 401 CG2 VAL A 29 0.904 1.582 -0.170 1.00 0.10 C ATOM 0 H VAL A 29 0.886 3.998 -1.622 1.00 0.08 H new ATOM 0 HA VAL A 29 -0.747 1.777 -2.218 1.00 0.09 H new ATOM 0 HB VAL A 29 -0.185 3.354 0.313 1.00 0.10 H new ATOM 0 HG11 VAL A 29 -1.196 1.500 1.556 1.00 0.11 H new ATOM 0 HG12 VAL A 29 -2.385 2.335 0.527 1.00 0.11 H new ATOM 0 HG13 VAL A 29 -1.722 0.762 0.025 1.00 0.11 H new ATOM 0 HG21 VAL A 29 1.175 1.371 0.865 1.00 0.10 H new ATOM 0 HG22 VAL A 29 0.740 0.644 -0.701 1.00 0.10 H new ATOM 0 HG23 VAL A 29 1.711 2.135 -0.651 1.00 0.10 H new ATOM 411 N ALA A 30 -2.172 4.620 -1.586 1.00 0.08 N ATOM 412 CA ALA A 30 -3.401 5.360 -1.678 1.00 0.08 C ATOM 413 C ALA A 30 -3.797 5.529 -3.124 1.00 0.09 C ATOM 414 O ALA A 30 -4.964 5.616 -3.445 1.00 0.10 O ATOM 415 CB ALA A 30 -3.227 6.697 -1.023 1.00 0.08 C ATOM 0 H ALA A 30 -1.346 5.195 -1.421 1.00 0.08 H new ATOM 0 HA ALA A 30 -4.193 4.813 -1.167 1.00 0.08 H new ATOM 0 HB1 ALA A 30 -4.158 7.260 -1.092 1.00 0.08 H new ATOM 0 HB2 ALA A 30 -2.964 6.557 0.026 1.00 0.08 H new ATOM 0 HB3 ALA A 30 -2.432 7.248 -1.526 1.00 0.08 H new ATOM 421 N ALA A 31 -2.799 5.597 -3.979 1.00 0.08 N ATOM 422 CA ALA A 31 -2.999 5.623 -5.415 1.00 0.09 C ATOM 423 C ALA A 31 -3.605 4.301 -5.841 1.00 0.09 C ATOM 424 O ALA A 31 -4.502 4.232 -6.682 1.00 0.11 O ATOM 425 CB ALA A 31 -1.663 5.863 -6.104 1.00 0.10 C ATOM 0 H ALA A 31 -1.820 5.636 -3.697 1.00 0.08 H new ATOM 0 HA ALA A 31 -3.676 6.429 -5.697 1.00 0.09 H new ATOM 0 HB1 ALA A 31 -1.809 5.883 -7.184 1.00 0.10 H new ATOM 0 HB2 ALA A 31 -1.250 6.817 -5.776 1.00 0.10 H new ATOM 0 HB3 ALA A 31 -0.971 5.061 -5.846 1.00 0.10 H new ATOM 431 N ALA A 32 -3.092 3.258 -5.222 1.00 0.09 N ATOM 432 CA ALA A 32 -3.628 1.922 -5.337 1.00 0.10 C ATOM 433 C ALA A 32 -5.089 1.884 -4.906 1.00 0.09 C ATOM 434 O ALA A 32 -5.940 1.344 -5.616 1.00 0.10 O ATOM 435 CB ALA A 32 -2.797 0.994 -4.475 1.00 0.12 C ATOM 0 H ALA A 32 -2.275 3.319 -4.614 1.00 0.09 H new ATOM 0 HA ALA A 32 -3.584 1.601 -6.378 1.00 0.10 H new ATOM 0 HB1 ALA A 32 -3.189 -0.020 -4.550 1.00 0.12 H new ATOM 0 HB2 ALA A 32 -1.762 1.010 -4.816 1.00 0.12 H new ATOM 0 HB3 ALA A 32 -2.842 1.324 -3.437 1.00 0.12 H new ATOM 441 N THR A 33 -5.392 2.472 -3.753 1.00 0.08 N ATOM 442 CA THR A 33 -6.761 2.479 -3.265 1.00 0.07 C ATOM 443 C THR A 33 -7.592 3.534 -4.001 1.00 0.08 C ATOM 444 O THR A 33 -8.820 3.493 -4.021 1.00 0.10 O ATOM 445 CB THR A 33 -6.816 2.731 -1.751 1.00 0.08 C ATOM 446 OG1 THR A 33 -5.856 1.900 -1.084 1.00 0.09 O ATOM 447 CG2 THR A 33 -8.209 2.438 -1.212 1.00 0.09 C ATOM 0 H THR A 33 -4.718 2.942 -3.149 1.00 0.08 H new ATOM 0 HA THR A 33 -7.183 1.494 -3.462 1.00 0.07 H new ATOM 0 HB THR A 33 -6.581 3.779 -1.564 1.00 0.08 H new ATOM 0 HG1 THR A 33 -4.951 2.218 -1.287 1.00 0.09 H new ATOM 0 HG21 THR A 33 -8.230 2.622 -0.138 1.00 0.09 H new ATOM 0 HG22 THR A 33 -8.934 3.086 -1.705 1.00 0.09 H new ATOM 0 HG23 THR A 33 -8.463 1.396 -1.407 1.00 0.09 H new ATOM 455 N ALA A 34 -6.916 4.477 -4.617 1.00 0.08 N ATOM 456 CA ALA A 34 -7.581 5.443 -5.457 1.00 0.09 C ATOM 457 C ALA A 34 -8.088 4.748 -6.710 1.00 0.11 C ATOM 458 O ALA A 34 -9.109 5.126 -7.282 1.00 0.20 O ATOM 459 CB ALA A 34 -6.639 6.587 -5.792 1.00 0.10 C ATOM 0 H ALA A 34 -5.905 4.595 -4.551 1.00 0.08 H new ATOM 0 HA ALA A 34 -8.434 5.870 -4.929 1.00 0.09 H new ATOM 0 HB1 ALA A 34 -7.154 7.308 -6.426 1.00 0.10 H new ATOM 0 HB2 ALA A 34 -6.319 7.076 -4.872 1.00 0.10 H new ATOM 0 HB3 ALA A 34 -5.767 6.198 -6.318 1.00 0.10 H new ATOM 465 N THR A 35 -7.379 3.697 -7.092 1.00 0.11 N ATOM 466 CA THR A 35 -7.737 2.876 -8.220 1.00 0.12 C ATOM 467 C THR A 35 -8.910 1.960 -7.885 1.00 0.11 C ATOM 468 O THR A 35 -9.912 1.939 -8.600 1.00 0.14 O ATOM 469 CB THR A 35 -6.526 2.027 -8.638 1.00 0.16 C ATOM 470 OG1 THR A 35 -5.734 2.731 -9.599 1.00 0.22 O ATOM 471 CG2 THR A 35 -6.968 0.682 -9.178 1.00 0.17 C ATOM 0 H THR A 35 -6.530 3.393 -6.616 1.00 0.11 H new ATOM 0 HA THR A 35 -8.037 3.529 -9.039 1.00 0.12 H new ATOM 0 HB THR A 35 -5.912 1.844 -7.756 1.00 0.16 H new ATOM 0 HG1 THR A 35 -4.965 2.180 -9.856 1.00 0.22 H new ATOM 0 HG21 THR A 35 -6.093 0.100 -9.467 1.00 0.17 H new ATOM 0 HG22 THR A 35 -7.523 0.145 -8.408 1.00 0.17 H new ATOM 0 HG23 THR A 35 -7.607 0.832 -10.048 1.00 0.17 H new ATOM 479 N VAL A 36 -8.771 1.215 -6.787 1.00 0.10 N ATOM 480 CA VAL A 36 -9.743 0.198 -6.402 1.00 0.11 C ATOM 481 C VAL A 36 -11.156 0.758 -6.348 1.00 0.13 C ATOM 482 O VAL A 36 -12.122 0.067 -6.660 1.00 0.17 O ATOM 483 CB VAL A 36 -9.400 -0.427 -5.035 1.00 0.09 C ATOM 484 CG1 VAL A 36 -8.179 -1.312 -5.113 1.00 0.18 C ATOM 485 CG2 VAL A 36 -9.224 0.628 -3.987 1.00 0.16 C ATOM 0 H VAL A 36 -7.984 1.301 -6.144 1.00 0.10 H new ATOM 0 HA VAL A 36 -9.696 -0.573 -7.171 1.00 0.11 H new ATOM 0 HB VAL A 36 -10.244 -1.055 -4.749 1.00 0.09 H new ATOM 0 HG11 VAL A 36 -7.971 -1.733 -4.129 1.00 0.18 H new ATOM 0 HG12 VAL A 36 -8.360 -2.120 -5.822 1.00 0.18 H new ATOM 0 HG13 VAL A 36 -7.323 -0.723 -5.444 1.00 0.18 H new ATOM 0 HG21 VAL A 36 -8.983 0.157 -3.034 1.00 0.16 H new ATOM 0 HG22 VAL A 36 -8.414 1.297 -4.277 1.00 0.16 H new ATOM 0 HG23 VAL A 36 -10.147 1.199 -3.887 1.00 0.16 H new ATOM 495 N LEU A 37 -11.271 2.012 -5.961 1.00 0.12 N ATOM 496 CA LEU A 37 -12.570 2.644 -5.840 1.00 0.16 C ATOM 497 C LEU A 37 -12.948 3.350 -7.135 1.00 0.25 C ATOM 498 O LEU A 37 -14.054 3.178 -7.649 1.00 0.65 O ATOM 499 CB LEU A 37 -12.535 3.635 -4.688 1.00 0.15 C ATOM 500 CG LEU A 37 -11.831 3.120 -3.440 1.00 0.13 C ATOM 501 CD1 LEU A 37 -11.620 4.245 -2.453 1.00 0.18 C ATOM 502 CD2 LEU A 37 -12.618 1.982 -2.818 1.00 0.15 C ATOM 0 H LEU A 37 -10.482 2.614 -5.725 1.00 0.12 H new ATOM 0 HA LEU A 37 -13.323 1.881 -5.642 1.00 0.16 H new ATOM 0 HB2 LEU A 37 -12.037 4.545 -5.022 1.00 0.15 H new ATOM 0 HB3 LEU A 37 -13.558 3.908 -4.428 1.00 0.15 H new ATOM 0 HG LEU A 37 -10.852 2.733 -3.723 1.00 0.13 H new ATOM 0 HD11 LEU A 37 -11.116 3.861 -1.566 1.00 0.18 H new ATOM 0 HD12 LEU A 37 -11.007 5.021 -2.912 1.00 0.18 H new ATOM 0 HD13 LEU A 37 -12.585 4.665 -2.169 1.00 0.18 H new ATOM 0 HD21 LEU A 37 -12.100 1.626 -1.927 1.00 0.15 H new ATOM 0 HD22 LEU A 37 -13.612 2.335 -2.544 1.00 0.15 H new ATOM 0 HD23 LEU A 37 -12.708 1.167 -3.536 1.00 0.15 H new ATOM 571 N PRO A 42 -4.898 9.877 -5.058 1.00 0.24 N ATOM 572 CA PRO A 42 -4.677 9.514 -3.658 1.00 0.27 C ATOM 573 C PRO A 42 -5.124 10.616 -2.714 1.00 0.40 C ATOM 574 O PRO A 42 -5.245 10.408 -1.511 1.00 0.50 O ATOM 575 CB PRO A 42 -3.158 9.346 -3.544 1.00 0.31 C ATOM 576 CG PRO A 42 -2.630 9.426 -4.933 1.00 0.29 C ATOM 577 CD PRO A 42 -3.650 10.155 -5.754 1.00 0.27 C ATOM 0 HA PRO A 42 -5.241 8.621 -3.389 1.00 0.27 H new ATOM 0 HB2 PRO A 42 -2.725 10.126 -2.917 1.00 0.31 H new ATOM 0 HB3 PRO A 42 -2.905 8.390 -3.085 1.00 0.31 H new ATOM 0 HG2 PRO A 42 -1.675 9.951 -4.952 1.00 0.29 H new ATOM 0 HG3 PRO A 42 -2.454 8.429 -5.336 1.00 0.29 H new ATOM 0 HD2 PRO A 42 -3.443 11.224 -5.797 1.00 0.27 H new ATOM 0 HD3 PRO A 42 -3.673 9.793 -6.782 1.00 0.27 H new ATOM 585 N GLU A 43 -5.356 11.793 -3.277 1.00 0.43 N ATOM 586 CA GLU A 43 -5.745 12.958 -2.494 1.00 0.55 C ATOM 587 C GLU A 43 -7.080 12.749 -1.785 1.00 0.52 C ATOM 588 O GLU A 43 -7.310 13.291 -0.704 1.00 0.61 O ATOM 589 CB GLU A 43 -5.794 14.195 -3.377 1.00 0.68 C ATOM 590 CG GLU A 43 -4.420 14.642 -3.819 1.00 0.69 C ATOM 591 CD GLU A 43 -3.499 14.922 -2.651 1.00 1.18 C ATOM 592 OE1 GLU A 43 -3.795 15.841 -1.861 1.00 1.38 O ATOM 593 OE2 GLU A 43 -2.472 14.224 -2.518 1.00 1.82 O ATOM 0 H GLU A 43 -5.281 11.967 -4.279 1.00 0.43 H new ATOM 0 HA GLU A 43 -4.989 13.104 -1.722 1.00 0.55 H new ATOM 0 HB2 GLU A 43 -6.405 13.987 -4.255 1.00 0.68 H new ATOM 0 HB3 GLU A 43 -6.280 15.006 -2.835 1.00 0.68 H new ATOM 0 HG2 GLU A 43 -3.977 13.872 -4.451 1.00 0.69 H new ATOM 0 HG3 GLU A 43 -4.512 15.541 -4.429 1.00 0.69 H new ATOM 600 N SER A 44 -7.947 11.944 -2.384 1.00 0.44 N ATOM 601 CA SER A 44 -9.236 11.637 -1.779 1.00 0.43 C ATOM 602 C SER A 44 -9.115 10.400 -0.892 1.00 0.35 C ATOM 603 O SER A 44 -10.049 10.029 -0.181 1.00 0.49 O ATOM 604 CB SER A 44 -10.294 11.417 -2.858 1.00 0.50 C ATOM 605 OG SER A 44 -11.568 11.162 -2.288 1.00 0.97 O ATOM 0 H SER A 44 -7.783 11.494 -3.284 1.00 0.44 H new ATOM 0 HA SER A 44 -9.545 12.482 -1.164 1.00 0.43 H new ATOM 0 HB2 SER A 44 -10.350 12.296 -3.500 1.00 0.50 H new ATOM 0 HB3 SER A 44 -10.002 10.579 -3.491 1.00 0.50 H new ATOM 0 HG SER A 44 -11.456 10.800 -1.384 1.00 0.97 H new ATOM 611 N ILE A 45 -7.951 9.773 -0.944 1.00 0.19 N ATOM 612 CA ILE A 45 -7.689 8.567 -0.181 1.00 0.13 C ATOM 613 C ILE A 45 -6.990 8.911 1.125 1.00 0.13 C ATOM 614 O ILE A 45 -5.760 8.879 1.216 1.00 0.19 O ATOM 615 CB ILE A 45 -6.814 7.583 -0.975 1.00 0.11 C ATOM 616 CG1 ILE A 45 -7.398 7.359 -2.370 1.00 0.12 C ATOM 617 CG2 ILE A 45 -6.678 6.258 -0.235 1.00 0.10 C ATOM 618 CD1 ILE A 45 -8.806 6.804 -2.377 1.00 0.11 C ATOM 0 H ILE A 45 -7.165 10.085 -1.514 1.00 0.19 H new ATOM 0 HA ILE A 45 -8.649 8.094 0.027 1.00 0.13 H new ATOM 0 HB ILE A 45 -5.820 8.017 -1.078 1.00 0.11 H new ATOM 0 HG12 ILE A 45 -7.391 8.306 -2.910 1.00 0.12 H new ATOM 0 HG13 ILE A 45 -6.748 6.676 -2.917 1.00 0.12 H new ATOM 0 HG21 ILE A 45 -6.055 5.579 -0.817 1.00 0.10 H new ATOM 0 HG22 ILE A 45 -6.217 6.430 0.738 1.00 0.10 H new ATOM 0 HG23 ILE A 45 -7.665 5.816 -0.096 1.00 0.10 H new ATOM 0 HD11 ILE A 45 -9.142 6.676 -3.406 1.00 0.11 H new ATOM 0 HD12 ILE A 45 -8.820 5.840 -1.869 1.00 0.11 H new ATOM 0 HD13 ILE A 45 -9.472 7.496 -1.861 1.00 0.11 H new ATOM 630 N SER A 46 -7.774 9.268 2.128 1.00 0.11 N ATOM 631 CA SER A 46 -7.233 9.585 3.436 1.00 0.12 C ATOM 632 C SER A 46 -6.628 8.325 4.051 1.00 0.11 C ATOM 633 O SER A 46 -7.149 7.226 3.862 1.00 0.12 O ATOM 634 CB SER A 46 -8.330 10.144 4.332 1.00 0.16 C ATOM 635 OG SER A 46 -9.213 10.977 3.599 1.00 1.18 O ATOM 0 H SER A 46 -8.789 9.345 2.060 1.00 0.11 H new ATOM 0 HA SER A 46 -6.454 10.341 3.336 1.00 0.12 H new ATOM 0 HB2 SER A 46 -8.889 9.324 4.783 1.00 0.16 H new ATOM 0 HB3 SER A 46 -7.883 10.712 5.148 1.00 0.16 H new ATOM 0 HG SER A 46 -9.909 11.322 4.197 1.00 1.18 H new ATOM 641 N PRO A 47 -5.554 8.464 4.838 1.00 0.12 N ATOM 642 CA PRO A 47 -4.758 7.340 5.295 1.00 0.12 C ATOM 643 C PRO A 47 -5.284 6.801 6.597 1.00 0.10 C ATOM 644 O PRO A 47 -4.841 5.765 7.087 1.00 0.11 O ATOM 645 CB PRO A 47 -3.396 7.985 5.495 1.00 0.15 C ATOM 646 CG PRO A 47 -3.712 9.358 5.991 1.00 0.17 C ATOM 647 CD PRO A 47 -5.071 9.720 5.434 1.00 0.16 C ATOM 0 HA PRO A 47 -4.756 6.494 4.608 1.00 0.12 H new ATOM 0 HB2 PRO A 47 -2.794 7.430 6.215 1.00 0.15 H new ATOM 0 HB3 PRO A 47 -2.830 8.018 4.564 1.00 0.15 H new ATOM 0 HG2 PRO A 47 -3.721 9.383 7.081 1.00 0.17 H new ATOM 0 HG3 PRO A 47 -2.956 10.072 5.662 1.00 0.17 H new ATOM 0 HD2 PRO A 47 -5.742 10.075 6.216 1.00 0.16 H new ATOM 0 HD3 PRO A 47 -5.000 10.514 4.690 1.00 0.16 H new ATOM 655 N ALA A 48 -6.253 7.507 7.131 1.00 0.12 N ATOM 656 CA ALA A 48 -6.746 7.232 8.443 1.00 0.13 C ATOM 657 C ALA A 48 -8.257 7.042 8.427 1.00 0.13 C ATOM 658 O ALA A 48 -8.894 6.887 9.468 1.00 0.17 O ATOM 659 CB ALA A 48 -6.313 8.352 9.359 1.00 0.18 C ATOM 0 H ALA A 48 -6.716 8.286 6.662 1.00 0.12 H new ATOM 0 HA ALA A 48 -6.330 6.296 8.816 1.00 0.13 H new ATOM 0 HB1 ALA A 48 -6.680 8.160 10.367 1.00 0.18 H new ATOM 0 HB2 ALA A 48 -5.225 8.409 9.374 1.00 0.18 H new ATOM 0 HB3 ALA A 48 -6.721 9.296 8.998 1.00 0.18 H new ATOM 665 N THR A 49 -8.816 7.055 7.222 1.00 0.12 N ATOM 666 CA THR A 49 -10.225 6.794 7.013 1.00 0.12 C ATOM 667 C THR A 49 -10.538 5.317 7.215 1.00 0.10 C ATOM 668 O THR A 49 -11.518 4.972 7.870 1.00 0.10 O ATOM 669 CB THR A 49 -10.622 7.204 5.585 1.00 0.14 C ATOM 670 OG1 THR A 49 -10.710 8.628 5.479 1.00 0.20 O ATOM 671 CG2 THR A 49 -11.926 6.563 5.175 1.00 0.13 C ATOM 0 H THR A 49 -8.299 7.248 6.364 1.00 0.12 H new ATOM 0 HA THR A 49 -10.792 7.376 7.739 1.00 0.12 H new ATOM 0 HB THR A 49 -9.846 6.850 4.907 1.00 0.14 H new ATOM 0 HG1 THR A 49 -10.207 9.042 6.211 1.00 0.20 H new ATOM 0 HG21 THR A 49 -12.180 6.872 4.161 1.00 0.13 H new ATOM 0 HG22 THR A 49 -11.825 5.478 5.209 1.00 0.13 H new ATOM 0 HG23 THR A 49 -12.716 6.876 5.858 1.00 0.13 H new ATOM 679 N ALA A 50 -9.657 4.488 6.639 1.00 0.09 N ATOM 680 CA ALA A 50 -9.736 3.019 6.629 1.00 0.08 C ATOM 681 C ALA A 50 -10.244 2.524 5.299 1.00 0.08 C ATOM 682 O ALA A 50 -11.137 3.108 4.699 1.00 0.09 O ATOM 683 CB ALA A 50 -10.573 2.439 7.760 1.00 0.09 C ATOM 0 H ALA A 50 -8.835 4.836 6.146 1.00 0.09 H new ATOM 0 HA ALA A 50 -8.718 2.666 6.791 1.00 0.08 H new ATOM 0 HB1 ALA A 50 -10.583 1.352 7.684 1.00 0.09 H new ATOM 0 HB2 ALA A 50 -10.143 2.732 8.718 1.00 0.09 H new ATOM 0 HB3 ALA A 50 -11.593 2.817 7.689 1.00 0.09 H new ATOM 689 N PHE A 51 -9.627 1.451 4.846 1.00 0.08 N ATOM 690 CA PHE A 51 -9.993 0.791 3.603 1.00 0.09 C ATOM 691 C PHE A 51 -11.457 0.426 3.586 1.00 0.10 C ATOM 692 O PHE A 51 -12.153 0.658 2.599 1.00 0.10 O ATOM 693 CB PHE A 51 -9.147 -0.453 3.436 1.00 0.11 C ATOM 694 CG PHE A 51 -7.725 -0.120 3.164 1.00 0.11 C ATOM 695 CD1 PHE A 51 -7.402 0.799 2.186 1.00 0.11 C ATOM 696 CD2 PHE A 51 -6.718 -0.710 3.888 1.00 0.12 C ATOM 697 CE1 PHE A 51 -6.091 1.120 1.931 1.00 0.12 C ATOM 698 CE2 PHE A 51 -5.406 -0.398 3.642 1.00 0.13 C ATOM 699 CZ PHE A 51 -5.089 0.523 2.660 1.00 0.13 C ATOM 0 H PHE A 51 -8.849 1.006 5.333 1.00 0.08 H new ATOM 0 HA PHE A 51 -9.813 1.478 2.777 1.00 0.09 H new ATOM 0 HB2 PHE A 51 -9.212 -1.061 4.339 1.00 0.11 H new ATOM 0 HB3 PHE A 51 -9.543 -1.055 2.618 1.00 0.11 H new ATOM 0 HD1 PHE A 51 -8.188 1.271 1.615 1.00 0.11 H new ATOM 0 HD2 PHE A 51 -6.962 -1.426 4.658 1.00 0.12 H new ATOM 0 HE1 PHE A 51 -5.848 1.838 1.162 1.00 0.12 H new ATOM 0 HE2 PHE A 51 -4.621 -0.871 4.214 1.00 0.13 H new ATOM 0 HZ PHE A 51 -4.056 0.773 2.466 1.00 0.13 H new ATOM 709 N LYS A 52 -11.912 -0.149 4.685 1.00 0.11 N ATOM 710 CA LYS A 52 -13.315 -0.450 4.869 1.00 0.13 C ATOM 711 C LYS A 52 -14.165 0.772 4.566 1.00 0.12 C ATOM 712 O LYS A 52 -15.149 0.711 3.827 1.00 0.15 O ATOM 713 CB LYS A 52 -13.556 -0.836 6.318 1.00 0.17 C ATOM 714 CG LYS A 52 -12.767 -2.048 6.775 1.00 0.53 C ATOM 715 CD LYS A 52 -13.052 -2.376 8.230 1.00 0.64 C ATOM 716 CE LYS A 52 -12.559 -1.278 9.155 1.00 0.59 C ATOM 717 NZ LYS A 52 -13.031 -1.463 10.552 1.00 1.22 N ATOM 0 H LYS A 52 -11.320 -0.418 5.470 1.00 0.11 H new ATOM 0 HA LYS A 52 -13.585 -1.264 4.196 1.00 0.13 H new ATOM 0 HB2 LYS A 52 -13.302 0.011 6.956 1.00 0.17 H new ATOM 0 HB3 LYS A 52 -14.619 -1.034 6.458 1.00 0.17 H new ATOM 0 HG2 LYS A 52 -13.019 -2.905 6.151 1.00 0.53 H new ATOM 0 HG3 LYS A 52 -11.701 -1.861 6.644 1.00 0.53 H new ATOM 0 HD2 LYS A 52 -14.124 -2.516 8.369 1.00 0.64 H new ATOM 0 HD3 LYS A 52 -12.570 -3.318 8.493 1.00 0.64 H new ATOM 0 HE2 LYS A 52 -11.469 -1.257 9.142 1.00 0.59 H new ATOM 0 HE3 LYS A 52 -12.901 -0.312 8.783 1.00 0.59 H new ATOM 0 HZ1 LYS A 52 -12.669 -0.690 11.146 1.00 1.22 H new ATOM 0 HZ2 LYS A 52 -14.071 -1.457 10.571 1.00 1.22 H new ATOM 0 HZ3 LYS A 52 -12.684 -2.372 10.918 1.00 1.22 H new ATOM 731 N ASP A 53 -13.731 1.889 5.127 1.00 0.11 N ATOM 732 CA ASP A 53 -14.470 3.134 5.063 1.00 0.11 C ATOM 733 C ASP A 53 -14.280 3.804 3.709 1.00 0.10 C ATOM 734 O ASP A 53 -14.924 4.805 3.391 1.00 0.18 O ATOM 735 CB ASP A 53 -14.004 4.074 6.176 1.00 0.12 C ATOM 736 CG ASP A 53 -14.436 3.619 7.556 1.00 0.58 C ATOM 737 OD1 ASP A 53 -13.990 2.541 8.007 1.00 1.14 O ATOM 738 OD2 ASP A 53 -15.213 4.352 8.207 1.00 0.67 O ATOM 0 H ASP A 53 -12.852 1.955 5.641 1.00 0.11 H new ATOM 0 HA ASP A 53 -15.529 2.914 5.195 1.00 0.11 H new ATOM 0 HB2 ASP A 53 -12.917 4.150 6.148 1.00 0.12 H new ATOM 0 HB3 ASP A 53 -14.398 5.073 5.989 1.00 0.12 H new ATOM 743 N LEU A 54 -13.378 3.239 2.926 1.00 0.08 N ATOM 744 CA LEU A 54 -13.044 3.757 1.611 1.00 0.08 C ATOM 745 C LEU A 54 -13.852 3.061 0.532 1.00 0.08 C ATOM 746 O LEU A 54 -14.158 3.651 -0.503 1.00 0.10 O ATOM 747 CB LEU A 54 -11.548 3.566 1.355 1.00 0.08 C ATOM 748 CG LEU A 54 -10.649 4.629 1.980 1.00 0.09 C ATOM 749 CD1 LEU A 54 -9.206 4.173 2.000 1.00 0.10 C ATOM 750 CD2 LEU A 54 -10.774 5.930 1.221 1.00 0.12 C ATOM 0 H LEU A 54 -12.854 2.403 3.186 1.00 0.08 H new ATOM 0 HA LEU A 54 -13.287 4.819 1.581 1.00 0.08 H new ATOM 0 HB2 LEU A 54 -11.251 2.589 1.737 1.00 0.08 H new ATOM 0 HB3 LEU A 54 -11.377 3.553 0.279 1.00 0.08 H new ATOM 0 HG LEU A 54 -10.972 4.786 3.009 1.00 0.09 H new ATOM 0 HD11 LEU A 54 -8.586 4.948 2.450 1.00 0.10 H new ATOM 0 HD12 LEU A 54 -9.122 3.256 2.584 1.00 0.10 H new ATOM 0 HD13 LEU A 54 -8.869 3.986 0.980 1.00 0.10 H new ATOM 0 HD21 LEU A 54 -10.128 6.680 1.676 1.00 0.12 H new ATOM 0 HD22 LEU A 54 -10.476 5.776 0.184 1.00 0.12 H new ATOM 0 HD23 LEU A 54 -11.808 6.273 1.255 1.00 0.12 H new ATOM 762 N GLY A 55 -14.213 1.813 0.784 1.00 0.09 N ATOM 763 CA GLY A 55 -14.919 1.040 -0.213 1.00 0.10 C ATOM 764 C GLY A 55 -14.248 -0.286 -0.462 1.00 0.10 C ATOM 765 O GLY A 55 -14.717 -1.090 -1.270 1.00 0.15 O ATOM 0 H GLY A 55 -14.030 1.323 1.660 1.00 0.09 H new ATOM 0 HA2 GLY A 55 -15.945 0.874 0.114 1.00 0.10 H new ATOM 0 HA3 GLY A 55 -14.969 1.604 -1.144 1.00 0.10 H new ATOM 769 N ILE A 56 -13.140 -0.506 0.230 1.00 0.09 N ATOM 770 CA ILE A 56 -12.444 -1.775 0.168 1.00 0.09 C ATOM 771 C ILE A 56 -13.336 -2.888 0.687 1.00 0.14 C ATOM 772 O ILE A 56 -13.933 -2.769 1.759 1.00 0.32 O ATOM 773 CB ILE A 56 -11.137 -1.768 0.994 1.00 0.10 C ATOM 774 CG1 ILE A 56 -10.038 -0.939 0.341 1.00 0.11 C ATOM 775 CG2 ILE A 56 -10.654 -3.172 1.242 1.00 0.15 C ATOM 776 CD1 ILE A 56 -10.114 -0.870 -1.161 1.00 0.10 C ATOM 0 H ILE A 56 -12.705 0.184 0.843 1.00 0.09 H new ATOM 0 HA ILE A 56 -12.190 -1.943 -0.879 1.00 0.09 H new ATOM 0 HB ILE A 56 -11.372 -1.298 1.949 1.00 0.10 H new ATOM 0 HG12 ILE A 56 -10.079 0.074 0.741 1.00 0.11 H new ATOM 0 HG13 ILE A 56 -9.071 -1.354 0.624 1.00 0.11 H new ATOM 0 HG21 ILE A 56 -9.733 -3.142 1.825 1.00 0.15 H new ATOM 0 HG22 ILE A 56 -11.414 -3.726 1.792 1.00 0.15 H new ATOM 0 HG23 ILE A 56 -10.464 -3.665 0.289 1.00 0.15 H new ATOM 0 HD11 ILE A 56 -9.294 -0.260 -1.539 1.00 0.10 H new ATOM 0 HD12 ILE A 56 -10.040 -1.875 -1.576 1.00 0.10 H new ATOM 0 HD13 ILE A 56 -11.064 -0.425 -1.457 1.00 0.10 H new ATOM 788 N ASP A 57 -13.415 -3.962 -0.074 1.00 0.19 N ATOM 789 CA ASP A 57 -14.140 -5.144 0.346 1.00 0.28 C ATOM 790 C ASP A 57 -13.775 -6.308 -0.550 1.00 0.28 C ATOM 791 O ASP A 57 -14.135 -6.316 -1.724 1.00 0.67 O ATOM 792 CB ASP A 57 -15.655 -4.929 0.321 1.00 0.52 C ATOM 793 CG ASP A 57 -16.397 -6.091 0.951 1.00 1.48 C ATOM 794 OD1 ASP A 57 -16.707 -6.024 2.158 1.00 2.34 O ATOM 795 OD2 ASP A 57 -16.694 -7.075 0.236 1.00 1.95 O ATOM 0 H ASP A 57 -12.982 -4.040 -0.994 1.00 0.19 H new ATOM 0 HA ASP A 57 -13.855 -5.359 1.376 1.00 0.28 H new ATOM 0 HB2 ASP A 57 -15.901 -4.009 0.852 1.00 0.52 H new ATOM 0 HB3 ASP A 57 -15.987 -4.801 -0.709 1.00 0.52 H new ATOM 800 N SER A 58 -13.025 -7.257 0.013 1.00 0.23 N ATOM 801 CA SER A 58 -12.626 -8.498 -0.672 1.00 0.26 C ATOM 802 C SER A 58 -11.970 -8.252 -2.033 1.00 0.19 C ATOM 803 O SER A 58 -10.749 -8.191 -2.131 1.00 0.17 O ATOM 804 CB SER A 58 -13.808 -9.481 -0.804 1.00 0.36 C ATOM 805 OG SER A 58 -15.000 -8.837 -1.236 1.00 1.25 O ATOM 0 H SER A 58 -12.671 -7.189 0.967 1.00 0.23 H new ATOM 0 HA SER A 58 -11.867 -8.955 -0.037 1.00 0.26 H new ATOM 0 HB2 SER A 58 -13.546 -10.268 -1.511 1.00 0.36 H new ATOM 0 HB3 SER A 58 -13.986 -9.963 0.157 1.00 0.36 H new ATOM 0 HG SER A 58 -15.430 -8.398 -0.473 1.00 1.25 H new ATOM 811 N LEU A 59 -12.784 -8.101 -3.068 1.00 0.22 N ATOM 812 CA LEU A 59 -12.294 -7.921 -4.432 1.00 0.20 C ATOM 813 C LEU A 59 -11.320 -6.775 -4.515 1.00 0.14 C ATOM 814 O LEU A 59 -10.212 -6.921 -5.017 1.00 0.14 O ATOM 815 CB LEU A 59 -13.431 -7.610 -5.387 1.00 0.23 C ATOM 816 CG LEU A 59 -14.377 -8.762 -5.724 1.00 0.30 C ATOM 817 CD1 LEU A 59 -15.059 -9.312 -4.484 1.00 1.12 C ATOM 818 CD2 LEU A 59 -15.403 -8.284 -6.729 1.00 1.18 C ATOM 0 H LEU A 59 -13.801 -8.099 -2.989 1.00 0.22 H new ATOM 0 HA LEU A 59 -11.807 -8.856 -4.709 1.00 0.20 H new ATOM 0 HB2 LEU A 59 -14.021 -6.798 -4.961 1.00 0.23 H new ATOM 0 HB3 LEU A 59 -13.002 -7.238 -6.318 1.00 0.23 H new ATOM 0 HG LEU A 59 -13.793 -9.576 -6.153 1.00 0.30 H new ATOM 0 HD11 LEU A 59 -15.723 -10.129 -4.766 1.00 1.12 H new ATOM 0 HD12 LEU A 59 -14.306 -9.680 -3.788 1.00 1.12 H new ATOM 0 HD13 LEU A 59 -15.639 -8.522 -4.007 1.00 1.12 H new ATOM 0 HD21 LEU A 59 -16.081 -9.102 -6.974 1.00 1.18 H new ATOM 0 HD22 LEU A 59 -15.971 -7.456 -6.304 1.00 1.18 H new ATOM 0 HD23 LEU A 59 -14.897 -7.949 -7.634 1.00 1.18 H new ATOM 830 N THR A 60 -11.737 -5.633 -4.005 1.00 0.12 N ATOM 831 CA THR A 60 -10.916 -4.446 -4.086 1.00 0.10 C ATOM 832 C THR A 60 -9.822 -4.481 -3.044 1.00 0.09 C ATOM 833 O THR A 60 -8.851 -3.743 -3.131 1.00 0.10 O ATOM 834 CB THR A 60 -11.734 -3.166 -3.942 1.00 0.12 C ATOM 835 OG1 THR A 60 -12.785 -3.363 -2.983 1.00 0.16 O ATOM 836 CG2 THR A 60 -12.300 -2.766 -5.291 1.00 0.16 C ATOM 0 H THR A 60 -12.633 -5.504 -3.534 1.00 0.12 H new ATOM 0 HA THR A 60 -10.467 -4.440 -5.079 1.00 0.10 H new ATOM 0 HB THR A 60 -11.091 -2.361 -3.585 1.00 0.12 H new ATOM 0 HG1 THR A 60 -13.305 -2.537 -2.894 1.00 0.16 H new ATOM 0 HG21 THR A 60 -12.884 -1.852 -5.184 1.00 0.16 H new ATOM 0 HG22 THR A 60 -11.483 -2.595 -5.992 1.00 0.16 H new ATOM 0 HG23 THR A 60 -12.941 -3.563 -5.668 1.00 0.16 H new ATOM 844 N ALA A 61 -9.977 -5.350 -2.063 1.00 0.09 N ATOM 845 CA ALA A 61 -8.923 -5.561 -1.092 1.00 0.09 C ATOM 846 C ALA A 61 -7.838 -6.428 -1.712 1.00 0.09 C ATOM 847 O ALA A 61 -6.654 -6.285 -1.406 1.00 0.12 O ATOM 848 CB ALA A 61 -9.468 -6.186 0.179 1.00 0.10 C ATOM 0 H ALA A 61 -10.814 -5.915 -1.919 1.00 0.09 H new ATOM 0 HA ALA A 61 -8.493 -4.598 -0.815 1.00 0.09 H new ATOM 0 HB1 ALA A 61 -8.655 -6.333 0.890 1.00 0.10 H new ATOM 0 HB2 ALA A 61 -10.218 -5.526 0.616 1.00 0.10 H new ATOM 0 HB3 ALA A 61 -9.924 -7.148 -0.055 1.00 0.10 H new ATOM 854 N LEU A 62 -8.251 -7.331 -2.598 1.00 0.10 N ATOM 855 CA LEU A 62 -7.323 -8.151 -3.339 1.00 0.11 C ATOM 856 C LEU A 62 -6.752 -7.361 -4.509 1.00 0.11 C ATOM 857 O LEU A 62 -5.580 -7.488 -4.829 1.00 0.13 O ATOM 858 CB LEU A 62 -8.026 -9.399 -3.858 1.00 0.14 C ATOM 859 CG LEU A 62 -7.180 -10.683 -3.900 1.00 0.20 C ATOM 860 CD1 LEU A 62 -5.745 -10.405 -4.329 1.00 0.53 C ATOM 861 CD2 LEU A 62 -7.199 -11.365 -2.548 1.00 0.52 C ATOM 0 H LEU A 62 -9.232 -7.507 -2.814 1.00 0.10 H new ATOM 0 HA LEU A 62 -6.511 -8.449 -2.676 1.00 0.11 H new ATOM 0 HB2 LEU A 62 -8.901 -9.585 -3.235 1.00 0.14 H new ATOM 0 HB3 LEU A 62 -8.390 -9.194 -4.865 1.00 0.14 H new ATOM 0 HG LEU A 62 -7.623 -11.344 -4.645 1.00 0.20 H new ATOM 0 HD11 LEU A 62 -5.183 -11.339 -4.345 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -5.742 -9.962 -5.325 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -5.282 -9.715 -3.624 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -6.597 -12.273 -2.590 1.00 0.52 H new ATOM 0 HD22 LEU A 62 -6.789 -10.692 -1.795 1.00 0.52 H new ATOM 0 HD23 LEU A 62 -8.225 -11.622 -2.285 1.00 0.52 H new ATOM 873 N GLU A 63 -7.573 -6.557 -5.167 1.00 0.10 N ATOM 874 CA GLU A 63 -7.107 -5.690 -6.222 1.00 0.11 C ATOM 875 C GLU A 63 -6.167 -4.636 -5.639 1.00 0.10 C ATOM 876 O GLU A 63 -5.177 -4.251 -6.266 1.00 0.12 O ATOM 877 CB GLU A 63 -8.338 -5.077 -6.894 1.00 0.14 C ATOM 878 CG GLU A 63 -8.104 -3.734 -7.520 1.00 0.41 C ATOM 879 CD GLU A 63 -7.306 -3.804 -8.807 1.00 0.59 C ATOM 880 OE1 GLU A 63 -6.117 -3.429 -8.805 1.00 0.72 O ATOM 881 OE2 GLU A 63 -7.869 -4.244 -9.835 1.00 0.83 O ATOM 0 H GLU A 63 -8.574 -6.492 -4.981 1.00 0.10 H new ATOM 0 HA GLU A 63 -6.536 -6.236 -6.973 1.00 0.11 H new ATOM 0 HB2 GLU A 63 -8.696 -5.763 -7.661 1.00 0.14 H new ATOM 0 HB3 GLU A 63 -9.132 -4.984 -6.153 1.00 0.14 H new ATOM 0 HG2 GLU A 63 -9.066 -3.262 -7.722 1.00 0.41 H new ATOM 0 HG3 GLU A 63 -7.579 -3.096 -6.809 1.00 0.41 H new ATOM 888 N LEU A 64 -6.459 -4.205 -4.411 1.00 0.09 N ATOM 889 CA LEU A 64 -5.530 -3.381 -3.659 1.00 0.09 C ATOM 890 C LEU A 64 -4.223 -4.133 -3.546 1.00 0.12 C ATOM 891 O LEU A 64 -3.144 -3.621 -3.842 1.00 0.17 O ATOM 892 CB LEU A 64 -6.062 -3.112 -2.246 1.00 0.12 C ATOM 893 CG LEU A 64 -6.012 -1.659 -1.797 1.00 0.17 C ATOM 894 CD1 LEU A 64 -6.483 -1.539 -0.356 1.00 0.43 C ATOM 895 CD2 LEU A 64 -4.604 -1.117 -1.950 1.00 0.44 C ATOM 0 H LEU A 64 -7.330 -4.415 -3.923 1.00 0.09 H new ATOM 0 HA LEU A 64 -5.399 -2.428 -4.171 1.00 0.09 H new ATOM 0 HB2 LEU A 64 -7.095 -3.456 -2.193 1.00 0.12 H new ATOM 0 HB3 LEU A 64 -5.489 -3.713 -1.540 1.00 0.12 H new ATOM 0 HG LEU A 64 -6.679 -1.069 -2.425 1.00 0.17 H new ATOM 0 HD11 LEU A 64 -6.443 -0.495 -0.046 1.00 0.43 H new ATOM 0 HD12 LEU A 64 -7.508 -1.902 -0.277 1.00 0.43 H new ATOM 0 HD13 LEU A 64 -5.836 -2.134 0.289 1.00 0.43 H new ATOM 0 HD21 LEU A 64 -4.577 -0.076 -1.626 1.00 0.44 H new ATOM 0 HD22 LEU A 64 -3.919 -1.705 -1.338 1.00 0.44 H new ATOM 0 HD23 LEU A 64 -4.302 -1.180 -2.995 1.00 0.44 H new ATOM 907 N ARG A 65 -4.380 -5.388 -3.179 1.00 0.12 N ATOM 908 CA ARG A 65 -3.269 -6.294 -2.924 1.00 0.15 C ATOM 909 C ARG A 65 -2.447 -6.474 -4.192 1.00 0.16 C ATOM 910 O ARG A 65 -1.222 -6.369 -4.174 1.00 0.19 O ATOM 911 CB ARG A 65 -3.804 -7.643 -2.405 1.00 0.18 C ATOM 912 CG ARG A 65 -2.732 -8.680 -2.074 1.00 0.33 C ATOM 913 CD ARG A 65 -2.283 -9.456 -3.305 1.00 0.43 C ATOM 914 NE ARG A 65 -1.235 -10.425 -2.995 1.00 0.78 N ATOM 915 CZ ARG A 65 -0.647 -11.200 -3.906 1.00 1.35 C ATOM 916 NH1 ARG A 65 -1.012 -11.132 -5.180 1.00 1.63 N ATOM 917 NH2 ARG A 65 0.296 -12.054 -3.534 1.00 1.72 N ATOM 0 H ARG A 65 -5.295 -5.818 -3.046 1.00 0.12 H new ATOM 0 HA ARG A 65 -2.619 -5.871 -2.158 1.00 0.15 H new ATOM 0 HB2 ARG A 65 -4.400 -7.460 -1.511 1.00 0.18 H new ATOM 0 HB3 ARG A 65 -4.475 -8.063 -3.154 1.00 0.18 H new ATOM 0 HG2 ARG A 65 -1.872 -8.181 -1.627 1.00 0.33 H new ATOM 0 HG3 ARG A 65 -3.119 -9.375 -1.329 1.00 0.33 H new ATOM 0 HD2 ARG A 65 -3.139 -9.975 -3.737 1.00 0.43 H new ATOM 0 HD3 ARG A 65 -1.919 -8.758 -4.059 1.00 0.43 H new ATOM 0 HE ARG A 65 -0.935 -10.514 -2.024 1.00 0.78 H new ATOM 0 HH11 ARG A 65 -1.746 -10.484 -5.466 1.00 1.63 H new ATOM 0 HH12 ARG A 65 -0.559 -11.727 -5.873 1.00 1.63 H new ATOM 0 HH21 ARG A 65 0.569 -12.116 -2.553 1.00 1.72 H new ATOM 0 HH22 ARG A 65 0.748 -12.649 -4.228 1.00 1.72 H new ATOM 931 N ASN A 66 -3.155 -6.734 -5.280 1.00 0.14 N ATOM 932 CA ASN A 66 -2.566 -6.913 -6.599 1.00 0.16 C ATOM 933 C ASN A 66 -1.665 -5.747 -6.981 1.00 0.16 C ATOM 934 O ASN A 66 -0.614 -5.946 -7.590 1.00 0.21 O ATOM 935 CB ASN A 66 -3.676 -7.088 -7.638 1.00 0.20 C ATOM 936 CG ASN A 66 -4.016 -8.537 -7.889 1.00 0.32 C ATOM 937 OD1 ASN A 66 -3.396 -9.199 -8.717 1.00 0.83 O ATOM 938 ND2 ASN A 66 -5.016 -9.038 -7.191 1.00 0.34 N ATOM 0 H ASN A 66 -4.171 -6.828 -5.272 1.00 0.14 H new ATOM 0 HA ASN A 66 -1.944 -7.808 -6.572 1.00 0.16 H new ATOM 0 HB2 ASN A 66 -4.570 -6.563 -7.301 1.00 0.20 H new ATOM 0 HB3 ASN A 66 -3.368 -6.624 -8.575 1.00 0.20 H new ATOM 0 HD21 ASN A 66 -5.299 -10.008 -7.330 1.00 0.34 H new ATOM 0 HD22 ASN A 66 -5.506 -8.456 -6.512 1.00 0.34 H new ATOM 945 N THR A 67 -2.059 -4.535 -6.617 1.00 0.14 N ATOM 946 CA THR A 67 -1.243 -3.373 -6.915 1.00 0.15 C ATOM 947 C THR A 67 -0.070 -3.275 -5.948 1.00 0.16 C ATOM 948 O THR A 67 1.080 -3.141 -6.365 1.00 0.21 O ATOM 949 CB THR A 67 -2.061 -2.074 -6.858 1.00 0.17 C ATOM 950 OG1 THR A 67 -3.168 -2.143 -7.771 1.00 0.22 O ATOM 951 CG2 THR A 67 -1.186 -0.871 -7.187 1.00 0.19 C ATOM 0 H THR A 67 -2.928 -4.334 -6.121 1.00 0.14 H new ATOM 0 HA THR A 67 -0.867 -3.499 -7.930 1.00 0.15 H new ATOM 0 HB THR A 67 -2.444 -1.955 -5.845 1.00 0.17 H new ATOM 0 HG1 THR A 67 -3.837 -2.770 -7.427 1.00 0.22 H new ATOM 0 HG21 THR A 67 -1.785 0.038 -7.141 1.00 0.19 H new ATOM 0 HG22 THR A 67 -0.371 -0.806 -6.466 1.00 0.19 H new ATOM 0 HG23 THR A 67 -0.775 -0.984 -8.190 1.00 0.19 H new ATOM 959 N LEU A 68 -0.371 -3.352 -4.658 1.00 0.17 N ATOM 960 CA LEU A 68 0.644 -3.242 -3.613 1.00 0.20 C ATOM 961 C LEU A 68 1.836 -4.131 -3.900 1.00 0.20 C ATOM 962 O LEU A 68 2.961 -3.650 -4.015 1.00 0.23 O ATOM 963 CB LEU A 68 0.078 -3.663 -2.264 1.00 0.30 C ATOM 964 CG LEU A 68 -1.201 -2.975 -1.834 1.00 0.79 C ATOM 965 CD1 LEU A 68 -1.795 -3.719 -0.654 1.00 1.38 C ATOM 966 CD2 LEU A 68 -0.933 -1.520 -1.481 1.00 1.40 C ATOM 0 H LEU A 68 -1.318 -3.491 -4.306 1.00 0.17 H new ATOM 0 HA LEU A 68 0.955 -2.197 -3.592 1.00 0.20 H new ATOM 0 HB2 LEU A 68 -0.102 -4.738 -2.288 1.00 0.30 H new ATOM 0 HB3 LEU A 68 0.837 -3.484 -1.502 1.00 0.30 H new ATOM 0 HG LEU A 68 -1.914 -2.988 -2.658 1.00 0.79 H new ATOM 0 HD11 LEU A 68 -2.716 -3.228 -0.340 1.00 1.38 H new ATOM 0 HD12 LEU A 68 -2.013 -4.747 -0.944 1.00 1.38 H new ATOM 0 HD13 LEU A 68 -1.084 -3.718 0.172 1.00 1.38 H new ATOM 0 HD21 LEU A 68 -1.864 -1.043 -1.175 1.00 1.40 H new ATOM 0 HD22 LEU A 68 -0.214 -1.470 -0.664 1.00 1.40 H new ATOM 0 HD23 LEU A 68 -0.529 -1.003 -2.351 1.00 1.40 H new ATOM 978 N THR A 69 1.581 -5.427 -4.017 1.00 0.22 N ATOM 979 CA THR A 69 2.644 -6.402 -4.183 1.00 0.25 C ATOM 980 C THR A 69 3.463 -6.127 -5.438 1.00 0.25 C ATOM 981 O THR A 69 4.638 -6.463 -5.506 1.00 0.33 O ATOM 982 CB THR A 69 2.085 -7.847 -4.243 1.00 0.34 C ATOM 983 OG1 THR A 69 3.146 -8.782 -4.460 1.00 1.01 O ATOM 984 CG2 THR A 69 1.056 -8.000 -5.354 1.00 0.65 C ATOM 0 H THR A 69 0.643 -5.826 -4.000 1.00 0.22 H new ATOM 0 HA THR A 69 3.291 -6.309 -3.311 1.00 0.25 H new ATOM 0 HB THR A 69 1.602 -8.049 -3.287 1.00 0.34 H new ATOM 0 HG1 THR A 69 2.780 -9.690 -4.494 1.00 1.01 H new ATOM 0 HG21 THR A 69 0.685 -9.025 -5.368 1.00 0.65 H new ATOM 0 HG22 THR A 69 0.226 -7.316 -5.178 1.00 0.65 H new ATOM 0 HG23 THR A 69 1.519 -7.769 -6.313 1.00 0.65 H new ATOM 992 N HIS A 70 2.847 -5.498 -6.422 1.00 0.21 N ATOM 993 CA HIS A 70 3.532 -5.213 -7.665 1.00 0.22 C ATOM 994 C HIS A 70 4.486 -4.042 -7.492 1.00 0.21 C ATOM 995 O HIS A 70 5.556 -4.009 -8.087 1.00 0.28 O ATOM 996 CB HIS A 70 2.517 -4.906 -8.773 1.00 0.24 C ATOM 997 CG HIS A 70 3.136 -4.719 -10.125 1.00 0.30 C ATOM 998 ND1 HIS A 70 3.214 -5.720 -11.067 1.00 0.39 N ATOM 999 CD2 HIS A 70 3.707 -3.630 -10.687 1.00 0.34 C ATOM 1000 CE1 HIS A 70 3.806 -5.255 -12.151 1.00 0.45 C ATOM 1001 NE2 HIS A 70 4.115 -3.988 -11.947 1.00 0.41 N ATOM 0 H HIS A 70 1.880 -5.177 -6.384 1.00 0.21 H new ATOM 0 HA HIS A 70 4.109 -6.093 -7.949 1.00 0.22 H new ATOM 0 HB2 HIS A 70 1.792 -5.719 -8.825 1.00 0.24 H new ATOM 0 HB3 HIS A 70 1.966 -4.004 -8.508 1.00 0.24 H new ATOM 0 HD2 HIS A 70 3.821 -2.659 -10.229 1.00 0.34 H new ATOM 0 HE1 HIS A 70 4.004 -5.816 -13.052 1.00 0.45 H new ATOM 0 HE2 HIS A 70 4.581 -3.375 -12.616 1.00 0.41 H new ATOM 1010 N ASN A 71 4.085 -3.078 -6.689 1.00 0.19 N ATOM 1011 CA ASN A 71 4.889 -1.886 -6.476 1.00 0.22 C ATOM 1012 C ASN A 71 5.903 -2.072 -5.359 1.00 0.20 C ATOM 1013 O ASN A 71 6.870 -1.322 -5.267 1.00 0.25 O ATOM 1014 CB ASN A 71 3.991 -0.700 -6.176 1.00 0.32 C ATOM 1015 CG ASN A 71 3.167 -0.313 -7.381 1.00 0.61 C ATOM 1016 OD1 ASN A 71 3.569 0.527 -8.185 1.00 1.44 O ATOM 1017 ND2 ASN A 71 2.018 -0.940 -7.522 1.00 0.22 N ATOM 0 H ASN A 71 3.206 -3.094 -6.171 1.00 0.19 H new ATOM 0 HA ASN A 71 5.447 -1.698 -7.393 1.00 0.22 H new ATOM 0 HB2 ASN A 71 3.330 -0.944 -5.344 1.00 0.32 H new ATOM 0 HB3 ASN A 71 4.599 0.148 -5.862 1.00 0.32 H new ATOM 0 HD21 ASN A 71 1.421 -0.736 -8.323 1.00 0.22 H new ATOM 0 HD22 ASN A 71 1.725 -1.630 -6.830 1.00 0.22 H new ATOM 1024 N THR A 72 5.685 -3.071 -4.512 1.00 0.18 N ATOM 1025 CA THR A 72 6.527 -3.270 -3.351 1.00 0.19 C ATOM 1026 C THR A 72 7.243 -4.603 -3.394 1.00 0.23 C ATOM 1027 O THR A 72 8.173 -4.830 -2.629 1.00 0.25 O ATOM 1028 CB THR A 72 5.690 -3.172 -2.076 1.00 0.19 C ATOM 1029 OG1 THR A 72 4.700 -4.211 -2.071 1.00 0.21 O ATOM 1030 CG2 THR A 72 4.999 -1.819 -2.016 1.00 0.16 C ATOM 0 H THR A 72 4.932 -3.752 -4.612 1.00 0.18 H new ATOM 0 HA THR A 72 7.284 -2.486 -3.356 1.00 0.19 H new ATOM 0 HB THR A 72 6.343 -3.283 -1.210 1.00 0.19 H new ATOM 0 HG1 THR A 72 4.058 -4.055 -2.795 1.00 0.21 H new ATOM 0 HG21 THR A 72 4.404 -1.755 -1.105 1.00 0.16 H new ATOM 0 HG22 THR A 72 5.748 -1.027 -2.017 1.00 0.16 H new ATOM 0 HG23 THR A 72 4.349 -1.704 -2.883 1.00 0.16 H new ATOM 1038 N GLY A 73 6.790 -5.498 -4.259 1.00 0.27 N ATOM 1039 CA GLY A 73 7.529 -6.720 -4.487 1.00 0.35 C ATOM 1040 C GLY A 73 7.257 -7.778 -3.444 1.00 0.39 C ATOM 1041 O GLY A 73 7.880 -8.844 -3.448 1.00 0.46 O ATOM 0 H GLY A 73 5.932 -5.401 -4.802 1.00 0.27 H new ATOM 0 HA2 GLY A 73 7.274 -7.114 -5.471 1.00 0.35 H new ATOM 0 HA3 GLY A 73 8.596 -6.496 -4.500 1.00 0.35 H new ATOM 1137 N LEU A 80 -4.349 -8.653 3.948 1.00 0.32 N ATOM 1138 CA LEU A 80 -3.455 -7.545 4.242 1.00 0.32 C ATOM 1139 C LEU A 80 -4.266 -6.332 4.663 1.00 0.22 C ATOM 1140 O LEU A 80 -3.853 -5.574 5.533 1.00 0.21 O ATOM 1141 CB LEU A 80 -2.589 -7.200 3.027 1.00 0.43 C ATOM 1142 CG LEU A 80 -1.671 -8.321 2.536 1.00 1.21 C ATOM 1143 CD1 LEU A 80 -0.846 -7.852 1.347 1.00 1.91 C ATOM 1144 CD2 LEU A 80 -0.763 -8.805 3.658 1.00 1.97 C ATOM 0 HA LEU A 80 -2.794 -7.842 5.056 1.00 0.32 H new ATOM 0 HB2 LEU A 80 -3.244 -6.905 2.207 1.00 0.43 H new ATOM 0 HB3 LEU A 80 -1.976 -6.333 3.273 1.00 0.43 H new ATOM 0 HG LEU A 80 -2.294 -9.157 2.217 1.00 1.21 H new ATOM 0 HD11 LEU A 80 -0.199 -8.662 1.011 1.00 1.91 H new ATOM 0 HD12 LEU A 80 -1.512 -7.559 0.535 1.00 1.91 H new ATOM 0 HD13 LEU A 80 -0.236 -6.998 1.642 1.00 1.91 H new ATOM 0 HD21 LEU A 80 -0.119 -9.602 3.287 1.00 1.97 H new ATOM 0 HD22 LEU A 80 -0.149 -7.977 4.012 1.00 1.97 H new ATOM 0 HD23 LEU A 80 -1.371 -9.183 4.480 1.00 1.97 H new ATOM 1156 N ILE A 81 -5.430 -6.165 4.045 1.00 0.18 N ATOM 1157 CA ILE A 81 -6.343 -5.079 4.404 1.00 0.13 C ATOM 1158 C ILE A 81 -6.962 -5.363 5.761 1.00 0.15 C ATOM 1159 O ILE A 81 -7.202 -4.465 6.561 1.00 0.16 O ATOM 1160 CB ILE A 81 -7.470 -4.910 3.354 1.00 0.12 C ATOM 1161 CG1 ILE A 81 -6.892 -4.766 1.962 1.00 0.13 C ATOM 1162 CG2 ILE A 81 -8.315 -3.689 3.631 1.00 0.13 C ATOM 1163 CD1 ILE A 81 -5.718 -3.836 1.910 1.00 0.13 C ATOM 0 H ILE A 81 -5.766 -6.766 3.293 1.00 0.18 H new ATOM 0 HA ILE A 81 -5.767 -4.154 4.437 1.00 0.13 H new ATOM 0 HB ILE A 81 -8.089 -5.805 3.420 1.00 0.12 H new ATOM 0 HG12 ILE A 81 -6.588 -5.747 1.597 1.00 0.13 H new ATOM 0 HG13 ILE A 81 -7.667 -4.402 1.288 1.00 0.13 H new ATOM 0 HG21 ILE A 81 -9.094 -3.606 2.873 1.00 0.13 H new ATOM 0 HG22 ILE A 81 -8.775 -3.780 4.615 1.00 0.13 H new ATOM 0 HG23 ILE A 81 -7.687 -2.798 3.605 1.00 0.13 H new ATOM 0 HD11 ILE A 81 -5.348 -3.774 0.887 1.00 0.13 H new ATOM 0 HD12 ILE A 81 -6.024 -2.845 2.246 1.00 0.13 H new ATOM 0 HD13 ILE A 81 -4.927 -4.211 2.560 1.00 0.13 H new ATOM 1175 N PHE A 82 -7.218 -6.633 6.000 1.00 0.20 N ATOM 1176 CA PHE A 82 -7.782 -7.090 7.252 1.00 0.25 C ATOM 1177 C PHE A 82 -6.789 -6.933 8.403 1.00 0.25 C ATOM 1178 O PHE A 82 -7.183 -6.714 9.549 1.00 0.30 O ATOM 1179 CB PHE A 82 -8.215 -8.548 7.099 1.00 0.32 C ATOM 1180 CG PHE A 82 -9.316 -8.743 6.091 1.00 0.36 C ATOM 1181 CD1 PHE A 82 -10.586 -9.103 6.505 1.00 0.46 C ATOM 1182 CD2 PHE A 82 -9.086 -8.560 4.731 1.00 0.34 C ATOM 1183 CE1 PHE A 82 -11.604 -9.279 5.590 1.00 0.52 C ATOM 1184 CE2 PHE A 82 -10.103 -8.735 3.814 1.00 0.40 C ATOM 1185 CZ PHE A 82 -11.363 -9.096 4.243 1.00 0.49 C ATOM 0 H PHE A 82 -7.040 -7.379 5.328 1.00 0.20 H new ATOM 0 HA PHE A 82 -8.649 -6.476 7.495 1.00 0.25 H new ATOM 0 HB2 PHE A 82 -7.353 -9.146 6.804 1.00 0.32 H new ATOM 0 HB3 PHE A 82 -8.548 -8.924 8.067 1.00 0.32 H new ATOM 0 HD1 PHE A 82 -10.783 -9.248 7.557 1.00 0.46 H new ATOM 0 HD2 PHE A 82 -8.101 -8.278 4.389 1.00 0.34 H new ATOM 0 HE1 PHE A 82 -12.590 -9.560 5.928 1.00 0.52 H new ATOM 0 HE2 PHE A 82 -9.912 -8.589 2.761 1.00 0.40 H new ATOM 0 HZ PHE A 82 -12.159 -9.235 3.527 1.00 0.49 H new ATOM 1195 N ASP A 83 -5.502 -7.040 8.090 1.00 0.23 N ATOM 1196 CA ASP A 83 -4.449 -6.877 9.093 1.00 0.25 C ATOM 1197 C ASP A 83 -4.016 -5.416 9.176 1.00 0.24 C ATOM 1198 O ASP A 83 -3.589 -4.933 10.223 1.00 0.38 O ATOM 1199 CB ASP A 83 -3.247 -7.759 8.746 1.00 0.29 C ATOM 1200 CG ASP A 83 -2.193 -7.782 9.839 1.00 0.34 C ATOM 1201 OD1 ASP A 83 -2.473 -8.306 10.938 1.00 0.48 O ATOM 1202 OD2 ASP A 83 -1.083 -7.262 9.609 1.00 0.47 O ATOM 0 H ASP A 83 -5.160 -7.239 7.150 1.00 0.23 H new ATOM 0 HA ASP A 83 -4.844 -7.182 10.062 1.00 0.25 H new ATOM 0 HB2 ASP A 83 -3.591 -8.776 8.560 1.00 0.29 H new ATOM 0 HB3 ASP A 83 -2.795 -7.401 7.821 1.00 0.29 H new ATOM 1207 N HIS A 84 -4.135 -4.717 8.057 1.00 0.14 N ATOM 1208 CA HIS A 84 -3.776 -3.308 7.968 1.00 0.12 C ATOM 1209 C HIS A 84 -4.907 -2.540 7.306 1.00 0.11 C ATOM 1210 O HIS A 84 -4.913 -2.346 6.094 1.00 0.14 O ATOM 1211 CB HIS A 84 -2.491 -3.135 7.160 1.00 0.14 C ATOM 1212 CG HIS A 84 -1.269 -3.656 7.849 1.00 0.19 C ATOM 1213 ND1 HIS A 84 -0.431 -2.874 8.613 1.00 0.22 N ATOM 1214 CD2 HIS A 84 -0.746 -4.897 7.878 1.00 0.25 C ATOM 1215 CE1 HIS A 84 0.555 -3.615 9.078 1.00 0.27 C ATOM 1216 NE2 HIS A 84 0.389 -4.847 8.646 1.00 0.29 N ATOM 0 H HIS A 84 -4.484 -5.111 7.183 1.00 0.14 H new ATOM 0 HA HIS A 84 -3.609 -2.921 8.973 1.00 0.12 H new ATOM 0 HB2 HIS A 84 -2.603 -3.646 6.204 1.00 0.14 H new ATOM 0 HB3 HIS A 84 -2.350 -2.076 6.942 1.00 0.14 H new ATOM 0 HD1 HIS A 84 -0.554 -1.877 8.791 1.00 0.22 H new ATOM 0 HD2 HIS A 84 -1.147 -5.771 7.387 1.00 0.25 H new ATOM 0 HE1 HIS A 84 1.362 -3.270 9.707 1.00 0.27 H new ATOM 1225 N PRO A 85 -5.875 -2.084 8.102 1.00 0.10 N ATOM 1226 CA PRO A 85 -7.141 -1.577 7.584 1.00 0.09 C ATOM 1227 C PRO A 85 -7.131 -0.112 7.158 1.00 0.08 C ATOM 1228 O PRO A 85 -8.183 0.428 6.831 1.00 0.09 O ATOM 1229 CB PRO A 85 -8.076 -1.775 8.771 1.00 0.12 C ATOM 1230 CG PRO A 85 -7.204 -1.555 9.962 1.00 0.14 C ATOM 1231 CD PRO A 85 -5.832 -2.047 9.577 1.00 0.13 C ATOM 0 HA PRO A 85 -7.421 -2.095 6.667 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.905 -1.068 8.748 1.00 0.12 H new ATOM 0 HB3 PRO A 85 -8.510 -2.775 8.774 1.00 0.12 H new ATOM 0 HG2 PRO A 85 -7.177 -0.500 10.235 1.00 0.14 H new ATOM 0 HG3 PRO A 85 -7.583 -2.098 10.828 1.00 0.14 H new ATOM 0 HD2 PRO A 85 -5.051 -1.378 9.938 1.00 0.13 H new ATOM 0 HD3 PRO A 85 -5.627 -3.032 9.997 1.00 0.13 H new ATOM 1239 N THR A 86 -5.981 0.548 7.146 1.00 0.07 N ATOM 1240 CA THR A 86 -5.933 1.927 6.684 1.00 0.07 C ATOM 1241 C THR A 86 -4.809 2.104 5.667 1.00 0.07 C ATOM 1242 O THR A 86 -3.857 1.326 5.678 1.00 0.07 O ATOM 1243 CB THR A 86 -5.733 2.921 7.847 1.00 0.08 C ATOM 1244 OG1 THR A 86 -4.456 2.713 8.462 1.00 0.09 O ATOM 1245 CG2 THR A 86 -6.827 2.780 8.897 1.00 0.09 C ATOM 0 H THR A 86 -5.086 0.160 7.444 1.00 0.07 H new ATOM 0 HA THR A 86 -6.894 2.143 6.217 1.00 0.07 H new ATOM 0 HB THR A 86 -5.783 3.927 7.431 1.00 0.08 H new ATOM 0 HG1 THR A 86 -4.339 3.350 9.197 1.00 0.09 H new ATOM 0 HG21 THR A 86 -6.654 3.495 9.701 1.00 0.09 H new ATOM 0 HG22 THR A 86 -7.797 2.975 8.440 1.00 0.09 H new ATOM 0 HG23 THR A 86 -6.814 1.768 9.303 1.00 0.09 H new ATOM 1253 N PRO A 87 -4.899 3.093 4.751 1.00 0.08 N ATOM 1254 CA PRO A 87 -3.810 3.372 3.808 1.00 0.09 C ATOM 1255 C PRO A 87 -2.496 3.628 4.534 1.00 0.09 C ATOM 1256 O PRO A 87 -1.421 3.299 4.034 1.00 0.11 O ATOM 1257 CB PRO A 87 -4.276 4.610 3.044 1.00 0.09 C ATOM 1258 CG PRO A 87 -5.758 4.617 3.202 1.00 0.09 C ATOM 1259 CD PRO A 87 -6.054 3.980 4.534 1.00 0.08 C ATOM 0 HA PRO A 87 -3.613 2.529 3.146 1.00 0.09 H new ATOM 0 HB2 PRO A 87 -3.830 5.518 3.451 1.00 0.09 H new ATOM 0 HB3 PRO A 87 -3.990 4.558 1.993 1.00 0.09 H new ATOM 0 HG2 PRO A 87 -6.146 5.635 3.165 1.00 0.09 H new ATOM 0 HG3 PRO A 87 -6.236 4.064 2.394 1.00 0.09 H new ATOM 0 HD2 PRO A 87 -6.143 4.725 5.325 1.00 0.08 H new ATOM 0 HD3 PRO A 87 -6.991 3.423 4.514 1.00 0.08 H new ATOM 1267 N HIS A 88 -2.604 4.198 5.728 1.00 0.09 N ATOM 1268 CA HIS A 88 -1.463 4.358 6.615 1.00 0.09 C ATOM 1269 C HIS A 88 -0.950 2.986 7.030 1.00 0.08 C ATOM 1270 O HIS A 88 0.231 2.693 6.893 1.00 0.09 O ATOM 1271 CB HIS A 88 -1.886 5.175 7.841 1.00 0.12 C ATOM 1272 CG HIS A 88 -0.774 5.527 8.778 1.00 0.19 C ATOM 1273 ND1 HIS A 88 0.222 6.425 8.465 1.00 0.28 N ATOM 1274 CD2 HIS A 88 -0.517 5.110 10.038 1.00 0.23 C ATOM 1275 CE1 HIS A 88 1.042 6.543 9.490 1.00 0.33 C ATOM 1276 NE2 HIS A 88 0.616 5.757 10.457 1.00 0.30 N ATOM 0 H HIS A 88 -3.480 4.560 6.105 1.00 0.09 H new ATOM 0 HA HIS A 88 -0.661 4.888 6.102 1.00 0.09 H new ATOM 0 HB2 HIS A 88 -2.359 6.096 7.500 1.00 0.12 H new ATOM 0 HB3 HIS A 88 -2.641 4.613 8.391 1.00 0.12 H new ATOM 0 HD2 HIS A 88 -1.097 4.399 10.608 1.00 0.23 H new ATOM 0 HE1 HIS A 88 1.915 7.177 9.530 1.00 0.33 H new ATOM 0 HE2 HIS A 88 1.058 5.648 11.370 1.00 0.30 H new ATOM 1285 N ALA A 89 -1.862 2.149 7.510 1.00 0.09 N ATOM 1286 CA ALA A 89 -1.538 0.792 7.938 1.00 0.10 C ATOM 1287 C ALA A 89 -0.869 -0.022 6.837 1.00 0.09 C ATOM 1288 O ALA A 89 0.212 -0.567 7.045 1.00 0.10 O ATOM 1289 CB ALA A 89 -2.792 0.080 8.408 1.00 0.12 C ATOM 0 H ALA A 89 -2.847 2.391 7.614 1.00 0.09 H new ATOM 0 HA ALA A 89 -0.828 0.878 8.760 1.00 0.10 H new ATOM 0 HB1 ALA A 89 -2.539 -0.932 8.725 1.00 0.12 H new ATOM 0 HB2 ALA A 89 -3.227 0.625 9.246 1.00 0.12 H new ATOM 0 HB3 ALA A 89 -3.512 0.035 7.591 1.00 0.12 H new ATOM 1295 N LEU A 90 -1.527 -0.145 5.685 1.00 0.10 N ATOM 1296 CA LEU A 90 -0.971 -0.889 4.553 1.00 0.11 C ATOM 1297 C LEU A 90 0.400 -0.375 4.198 1.00 0.11 C ATOM 1298 O LEU A 90 1.313 -1.149 3.901 1.00 0.12 O ATOM 1299 CB LEU A 90 -1.862 -0.743 3.330 1.00 0.13 C ATOM 1300 CG LEU A 90 -2.222 -2.040 2.614 1.00 0.25 C ATOM 1301 CD1 LEU A 90 -2.826 -3.043 3.578 1.00 0.73 C ATOM 1302 CD2 LEU A 90 -3.188 -1.751 1.486 1.00 0.68 C ATOM 0 H LEU A 90 -2.446 0.261 5.510 1.00 0.10 H new ATOM 0 HA LEU A 90 -0.909 -1.936 4.849 1.00 0.11 H new ATOM 0 HB2 LEU A 90 -2.785 -0.249 3.633 1.00 0.13 H new ATOM 0 HB3 LEU A 90 -1.366 -0.083 2.619 1.00 0.13 H new ATOM 0 HG LEU A 90 -1.310 -2.473 2.204 1.00 0.25 H new ATOM 0 HD11 LEU A 90 -3.074 -3.959 3.042 1.00 0.73 H new ATOM 0 HD12 LEU A 90 -2.108 -3.267 4.367 1.00 0.73 H new ATOM 0 HD13 LEU A 90 -3.731 -2.625 4.019 1.00 0.73 H new ATOM 0 HD21 LEU A 90 -3.442 -2.681 0.977 1.00 0.68 H new ATOM 0 HD22 LEU A 90 -4.094 -1.299 1.890 1.00 0.68 H new ATOM 0 HD23 LEU A 90 -2.725 -1.065 0.777 1.00 0.68 H new ATOM 1314 N THR A 91 0.525 0.934 4.216 1.00 0.11 N ATOM 1315 CA THR A 91 1.782 1.567 3.934 1.00 0.12 C ATOM 1316 C THR A 91 2.827 1.133 4.956 1.00 0.12 C ATOM 1317 O THR A 91 3.928 0.717 4.598 1.00 0.13 O ATOM 1318 CB THR A 91 1.633 3.104 3.943 1.00 0.12 C ATOM 1319 OG1 THR A 91 0.947 3.540 2.765 1.00 0.13 O ATOM 1320 CG2 THR A 91 2.976 3.801 4.062 1.00 0.13 C ATOM 0 H THR A 91 -0.237 1.579 4.425 1.00 0.11 H new ATOM 0 HA THR A 91 2.109 1.260 2.940 1.00 0.12 H new ATOM 0 HB THR A 91 1.046 3.375 4.821 1.00 0.12 H new ATOM 0 HG1 THR A 91 -0.018 3.554 2.935 1.00 0.13 H new ATOM 0 HG21 THR A 91 2.827 4.881 4.065 1.00 0.13 H new ATOM 0 HG22 THR A 91 3.461 3.500 4.990 1.00 0.13 H new ATOM 0 HG23 THR A 91 3.606 3.524 3.217 1.00 0.13 H new ATOM 1328 N GLN A 92 2.451 1.213 6.230 1.00 0.11 N ATOM 1329 CA GLN A 92 3.297 0.764 7.325 1.00 0.12 C ATOM 1330 C GLN A 92 3.742 -0.677 7.107 1.00 0.13 C ATOM 1331 O GLN A 92 4.896 -1.027 7.339 1.00 0.16 O ATOM 1332 CB GLN A 92 2.541 0.885 8.650 1.00 0.12 C ATOM 1333 CG GLN A 92 2.229 2.318 9.045 1.00 0.16 C ATOM 1334 CD GLN A 92 1.902 2.461 10.517 1.00 0.47 C ATOM 1335 OE1 GLN A 92 2.174 3.492 11.126 1.00 1.42 O ATOM 1336 NE2 GLN A 92 1.304 1.436 11.099 1.00 1.06 N ATOM 0 H GLN A 92 1.552 1.591 6.529 1.00 0.11 H new ATOM 0 HA GLN A 92 4.184 1.396 7.359 1.00 0.12 H new ATOM 0 HB2 GLN A 92 1.608 0.326 8.579 1.00 0.12 H new ATOM 0 HB3 GLN A 92 3.132 0.420 9.439 1.00 0.12 H new ATOM 0 HG2 GLN A 92 3.083 2.951 8.804 1.00 0.16 H new ATOM 0 HG3 GLN A 92 1.387 2.679 8.453 1.00 0.16 H new ATOM 0 HE21 GLN A 92 1.094 0.595 10.561 1.00 1.06 H new ATOM 0 HE22 GLN A 92 1.053 1.486 12.086 1.00 1.06 H new ATOM 1345 N HIS A 93 2.810 -1.497 6.639 1.00 0.14 N ATOM 1346 CA HIS A 93 3.081 -2.891 6.313 1.00 0.17 C ATOM 1347 C HIS A 93 4.270 -3.009 5.362 1.00 0.19 C ATOM 1348 O HIS A 93 5.276 -3.617 5.702 1.00 0.21 O ATOM 1349 CB HIS A 93 1.814 -3.521 5.706 1.00 0.20 C ATOM 1350 CG HIS A 93 1.991 -4.872 5.072 1.00 0.27 C ATOM 1351 ND1 HIS A 93 2.136 -6.038 5.788 1.00 0.31 N ATOM 1352 CD2 HIS A 93 1.995 -5.236 3.768 1.00 0.36 C ATOM 1353 CE1 HIS A 93 2.219 -7.056 4.954 1.00 0.38 C ATOM 1354 NE2 HIS A 93 2.136 -6.599 3.722 1.00 0.41 N ATOM 0 H HIS A 93 1.844 -1.214 6.475 1.00 0.14 H new ATOM 0 HA HIS A 93 3.345 -3.430 7.223 1.00 0.17 H new ATOM 0 HB2 HIS A 93 1.062 -3.605 6.491 1.00 0.20 H new ATOM 0 HB3 HIS A 93 1.416 -2.838 4.955 1.00 0.20 H new ATOM 0 HD2 HIS A 93 1.904 -4.574 2.920 1.00 0.36 H new ATOM 0 HE1 HIS A 93 2.336 -8.092 5.235 1.00 0.38 H new ATOM 0 HE2 HIS A 93 2.171 -7.165 2.874 1.00 0.41 H new ATOM 1363 N LEU A 94 4.177 -2.395 4.191 1.00 0.18 N ATOM 1364 CA LEU A 94 5.219 -2.527 3.181 1.00 0.21 C ATOM 1365 C LEU A 94 6.455 -1.708 3.543 1.00 0.22 C ATOM 1366 O LEU A 94 7.560 -2.053 3.143 1.00 0.31 O ATOM 1367 CB LEU A 94 4.660 -2.093 1.829 1.00 0.19 C ATOM 1368 CG LEU A 94 3.410 -2.863 1.389 1.00 0.21 C ATOM 1369 CD1 LEU A 94 2.693 -2.149 0.263 1.00 0.21 C ATOM 1370 CD2 LEU A 94 3.774 -4.277 0.956 1.00 0.27 C ATOM 0 H LEU A 94 3.394 -1.802 3.917 1.00 0.18 H new ATOM 0 HA LEU A 94 5.530 -3.570 3.130 1.00 0.21 H new ATOM 0 HB2 LEU A 94 4.422 -1.030 1.871 1.00 0.19 H new ATOM 0 HB3 LEU A 94 5.434 -2.217 1.072 1.00 0.19 H new ATOM 0 HG LEU A 94 2.738 -2.916 2.246 1.00 0.21 H new ATOM 0 HD11 LEU A 94 1.811 -2.720 -0.027 1.00 0.21 H new ATOM 0 HD12 LEU A 94 2.389 -1.157 0.596 1.00 0.21 H new ATOM 0 HD13 LEU A 94 3.362 -2.056 -0.593 1.00 0.21 H new ATOM 0 HD21 LEU A 94 2.873 -4.806 0.648 1.00 0.27 H new ATOM 0 HD22 LEU A 94 4.473 -4.233 0.121 1.00 0.27 H new ATOM 0 HD23 LEU A 94 4.237 -4.805 1.789 1.00 0.27 H new ATOM 1382 N HIS A 95 6.275 -0.672 4.355 1.00 0.18 N ATOM 1383 CA HIS A 95 7.382 0.201 4.745 1.00 0.20 C ATOM 1384 C HIS A 95 8.222 -0.496 5.805 1.00 0.26 C ATOM 1385 O HIS A 95 9.418 -0.246 5.941 1.00 0.39 O ATOM 1386 CB HIS A 95 6.856 1.534 5.293 1.00 0.20 C ATOM 1387 CG HIS A 95 7.932 2.526 5.633 1.00 0.25 C ATOM 1388 ND1 HIS A 95 8.528 2.589 6.872 1.00 0.37 N ATOM 1389 CD2 HIS A 95 8.516 3.501 4.891 1.00 0.26 C ATOM 1390 CE1 HIS A 95 9.427 3.550 6.881 1.00 0.43 C ATOM 1391 NE2 HIS A 95 9.442 4.122 5.692 1.00 0.36 N ATOM 0 H HIS A 95 5.374 -0.414 4.757 1.00 0.18 H new ATOM 0 HA HIS A 95 7.993 0.409 3.867 1.00 0.20 H new ATOM 0 HB2 HIS A 95 6.187 1.978 4.556 1.00 0.20 H new ATOM 0 HB3 HIS A 95 6.262 1.338 6.186 1.00 0.20 H new ATOM 0 HD1 HIS A 95 8.307 1.983 7.662 1.00 0.37 H new ATOM 0 HD2 HIS A 95 8.294 3.743 3.862 1.00 0.26 H new ATOM 0 HE1 HIS A 95 10.048 3.824 7.721 1.00 0.43 H new ATOM 1400 N THR A 96 7.581 -1.390 6.536 1.00 0.22 N ATOM 1401 CA THR A 96 8.232 -2.164 7.557 1.00 0.27 C ATOM 1402 C THR A 96 8.832 -3.414 6.925 1.00 0.32 C ATOM 1403 O THR A 96 9.955 -3.814 7.233 1.00 0.40 O ATOM 1404 CB THR A 96 7.207 -2.529 8.660 1.00 0.35 C ATOM 1405 OG1 THR A 96 7.320 -1.624 9.762 1.00 0.62 O ATOM 1406 CG2 THR A 96 7.360 -3.960 9.135 1.00 0.31 C ATOM 0 H THR A 96 6.587 -1.595 6.431 1.00 0.22 H new ATOM 0 HA THR A 96 9.035 -1.588 8.017 1.00 0.27 H new ATOM 0 HB THR A 96 6.213 -2.439 8.221 1.00 0.35 H new ATOM 0 HG1 THR A 96 6.666 -1.864 10.451 1.00 0.62 H new ATOM 0 HG21 THR A 96 6.620 -4.168 9.908 1.00 0.31 H new ATOM 0 HG22 THR A 96 7.210 -4.640 8.296 1.00 0.31 H new ATOM 0 HG23 THR A 96 8.361 -4.103 9.543 1.00 0.31 H new ATOM 1414 N ARG A 97 8.083 -3.995 5.998 1.00 0.34 N ATOM 1415 CA ARG A 97 8.494 -5.214 5.327 1.00 0.45 C ATOM 1416 C ARG A 97 9.654 -4.981 4.372 1.00 0.57 C ATOM 1417 O ARG A 97 10.282 -5.931 3.921 1.00 0.67 O ATOM 1418 CB ARG A 97 7.310 -5.826 4.597 1.00 0.58 C ATOM 1419 CG ARG A 97 6.248 -6.354 5.529 1.00 1.52 C ATOM 1420 CD ARG A 97 6.746 -7.525 6.347 1.00 2.27 C ATOM 1421 NE ARG A 97 7.071 -8.684 5.516 1.00 3.09 N ATOM 1422 CZ ARG A 97 7.090 -9.939 5.965 1.00 3.77 C ATOM 1423 NH1 ARG A 97 6.823 -10.202 7.239 1.00 3.78 N ATOM 1424 NH2 ARG A 97 7.395 -10.933 5.141 1.00 4.68 N ATOM 0 H ARG A 97 7.179 -3.635 5.693 1.00 0.34 H new ATOM 0 HA ARG A 97 8.847 -5.910 6.088 1.00 0.45 H new ATOM 0 HB2 ARG A 97 6.869 -5.076 3.941 1.00 0.58 H new ATOM 0 HB3 ARG A 97 7.663 -6.638 3.961 1.00 0.58 H new ATOM 0 HG2 ARG A 97 5.923 -5.557 6.197 1.00 1.52 H new ATOM 0 HG3 ARG A 97 5.377 -6.660 4.950 1.00 1.52 H new ATOM 0 HD2 ARG A 97 7.631 -7.223 6.908 1.00 2.27 H new ATOM 0 HD3 ARG A 97 5.986 -7.805 7.076 1.00 2.27 H new ATOM 0 HE ARG A 97 7.297 -8.522 4.534 1.00 3.09 H new ATOM 0 HH11 ARG A 97 6.601 -9.441 7.881 1.00 3.78 H new ATOM 0 HH12 ARG A 97 6.839 -11.165 7.575 1.00 3.78 H new ATOM 0 HH21 ARG A 97 7.615 -10.737 4.164 1.00 4.68 H new ATOM 0 HH22 ARG A 97 7.410 -11.893 5.484 1.00 4.68 H new