USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 620 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 55 THR OG1 : rot 108:sc= 0.177 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.116 USER MOD Set 2.1: A 41 GLN : amide:sc= -3.24! C(o=-2.1!,f=-14!) USER MOD Set 2.2: A 69 SER OG : rot 56:sc= 1.12 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -170:sc= -0.798 (180deg=-0.942) USER MOD Set 3.2: A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -125:sc= -0.181 (180deg=-1.8!) USER MOD Single : A 1 MET N :NH3+ -156:sc= 0.299! (180deg=-0.972!) USER MOD Single : A 2 GLN :FLIP amide:sc= -10.7! C(o=-15!,f=-11!) USER MOD Single : A 7 THR OG1 : rot -83:sc= 1.27 USER MOD Single : A 9 THR OG1 : rot -25:sc= 1.1 USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= -0.18 (180deg=-0.55) USER MOD Single : A 12 THR OG1 : rot -156:sc= -1.97! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -3.03! USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.179 F(o=-0.86,f=-0.18) USER MOD Single : A 27 LYS NZ :NH3+ 163:sc= 1.26 (180deg=0.97) USER MOD Single : A 28 SER OG : rot 35:sc= 1.25 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN :FLIP amide:sc= -1.41 F(o=-3.6,f=-1.4) USER MOD Single : A 33 LYS NZ :NH3+ -169:sc= -0.0378 (180deg=-0.278) USER MOD Single : A 40 GLN :FLIP amide:sc= -2.13 F(o=-4.9!,f=-2.1) USER MOD Single : A 48 LYS NZ :NH3+ 166:sc= -0.213 (180deg=-0.556) USER MOD Single : A 49 GLN :FLIP amide:sc= -1.15 F(o=-4.1!,f=-1.2) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -0.366 F(o=-2.8!,f=-0.37) USER MOD Single : A 62 GLN :FLIP amide:sc= 0 F(o=-0.57,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -53:sc= -1.12 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.174 3.952 2.503 1.00 0.30 N ATOM 2 CA MET A 1 12.995 3.456 1.119 1.00 0.24 C ATOM 3 C MET A 1 12.065 4.455 0.340 1.00 0.24 C ATOM 4 O MET A 1 12.329 5.648 0.451 1.00 0.42 O ATOM 5 CB MET A 1 12.516 1.967 1.228 1.00 0.26 C ATOM 6 CG MET A 1 13.616 0.929 0.980 1.00 0.37 C ATOM 7 SD MET A 1 14.531 1.239 -0.542 1.00 0.64 S ATOM 8 CE MET A 1 15.768 -0.053 -0.459 1.00 1.50 C ATOM 0 H1 MET A 1 14.059 3.573 2.896 1.00 0.30 H new ATOM 0 H2 MET A 1 13.215 4.991 2.497 1.00 0.30 H new ATOM 0 H3 MET A 1 12.374 3.641 3.090 1.00 0.30 H new ATOM 0 HA MET A 1 13.907 3.431 0.522 1.00 0.24 H new ATOM 0 HB2 MET A 1 12.097 1.805 2.221 1.00 0.26 H new ATOM 0 HB3 MET A 1 11.711 1.804 0.512 1.00 0.26 H new ATOM 0 HG2 MET A 1 14.308 0.930 1.822 1.00 0.37 H new ATOM 0 HG3 MET A 1 13.170 -0.064 0.935 1.00 0.37 H new ATOM 0 HE1 MET A 1 16.761 0.389 -0.538 1.00 1.50 H new ATOM 0 HE2 MET A 1 15.680 -0.580 0.491 1.00 1.50 H new ATOM 0 HE3 MET A 1 15.617 -0.755 -1.279 1.00 1.50 H new ATOM 20 N GLN A 2 10.954 4.076 -0.360 1.00 0.21 N ATOM 21 CA GLN A 2 10.162 5.075 -1.109 1.00 0.25 C ATOM 22 C GLN A 2 9.106 4.330 -1.964 1.00 0.19 C ATOM 23 O GLN A 2 9.477 3.460 -2.759 1.00 0.21 O ATOM 24 CB GLN A 2 11.136 5.909 -1.999 1.00 0.44 C ATOM 25 CG GLN A 2 10.556 6.524 -3.299 1.00 1.00 C ATOM 26 CD GLN A 2 9.051 6.584 -3.328 1.00 2.14 C ATOM 27 OE1 GLN A 2 8.455 5.804 -4.224 1.00 3.00 O flip ATOM 28 NE2 GLN A 2 8.430 7.323 -2.565 1.00 2.81 N flip ATOM 0 H GLN A 2 10.604 3.120 -0.416 1.00 0.21 H new ATOM 0 HA GLN A 2 9.639 5.755 -0.436 1.00 0.25 H new ATOM 0 HB2 GLN A 2 11.538 6.720 -1.392 1.00 0.44 H new ATOM 0 HB3 GLN A 2 11.975 5.269 -2.273 1.00 0.44 H new ATOM 0 HG2 GLN A 2 10.952 7.532 -3.420 1.00 1.00 H new ATOM 0 HG3 GLN A 2 10.903 5.940 -4.152 1.00 1.00 H new ATOM 0 HE21 GLN A 2 8.934 7.903 -1.894 1.00 2.81 H new ATOM 0 HE22 GLN A 2 7.411 7.356 -2.603 1.00 2.81 H new ATOM 37 N ILE A 3 7.809 4.676 -1.839 1.00 0.19 N ATOM 38 CA ILE A 3 6.761 3.998 -2.635 1.00 0.18 C ATOM 39 C ILE A 3 5.622 4.958 -3.028 1.00 0.18 C ATOM 40 O ILE A 3 5.346 5.896 -2.278 1.00 0.24 O ATOM 41 CB ILE A 3 6.159 2.806 -1.844 1.00 0.23 C ATOM 42 CG1 ILE A 3 7.227 1.717 -1.641 1.00 0.24 C ATOM 43 CG2 ILE A 3 4.947 2.236 -2.570 1.00 0.25 C ATOM 44 CD1 ILE A 3 7.681 1.051 -2.935 1.00 0.26 C ATOM 0 H ILE A 3 7.465 5.403 -1.211 1.00 0.19 H new ATOM 0 HA ILE A 3 7.242 3.639 -3.544 1.00 0.18 H new ATOM 0 HB ILE A 3 5.832 3.165 -0.868 1.00 0.23 H new ATOM 0 HG12 ILE A 3 8.093 2.158 -1.147 1.00 0.24 H new ATOM 0 HG13 ILE A 3 6.832 0.954 -0.970 1.00 0.24 H new ATOM 0 HG21 ILE A 3 4.540 1.401 -1.999 1.00 0.25 H new ATOM 0 HG22 ILE A 3 4.187 3.010 -2.673 1.00 0.25 H new ATOM 0 HG23 ILE A 3 5.246 1.888 -3.559 1.00 0.25 H new ATOM 0 HD11 ILE A 3 8.434 0.295 -2.711 1.00 0.26 H new ATOM 0 HD12 ILE A 3 6.827 0.579 -3.421 1.00 0.26 H new ATOM 0 HD13 ILE A 3 8.107 1.802 -3.600 1.00 0.26 H new ATOM 56 N PHE A 4 4.943 4.750 -4.191 1.00 0.16 N ATOM 57 CA PHE A 4 3.816 5.670 -4.531 1.00 0.17 C ATOM 58 C PHE A 4 2.512 4.876 -4.635 1.00 0.19 C ATOM 59 O PHE A 4 2.447 3.857 -5.324 1.00 0.24 O ATOM 60 CB PHE A 4 3.994 6.541 -5.881 1.00 0.28 C ATOM 61 CG PHE A 4 5.282 7.380 -6.049 1.00 0.43 C ATOM 62 CD1 PHE A 4 6.124 7.578 -4.969 1.00 0.77 C ATOM 63 CD2 PHE A 4 5.660 7.986 -7.302 1.00 0.50 C ATOM 64 CE1 PHE A 4 7.283 8.325 -5.090 1.00 1.00 C ATOM 65 CE2 PHE A 4 6.834 8.736 -7.398 1.00 0.63 C ATOM 66 CZ PHE A 4 7.635 8.896 -6.294 1.00 0.86 C ATOM 0 H PHE A 4 5.135 4.010 -4.867 1.00 0.16 H new ATOM 0 HA PHE A 4 3.801 6.391 -3.714 1.00 0.17 H new ATOM 0 HB2 PHE A 4 3.930 5.858 -6.728 1.00 0.28 H new ATOM 0 HB3 PHE A 4 3.144 7.219 -5.953 1.00 0.28 H new ATOM 0 HD1 PHE A 4 5.872 7.142 -4.014 1.00 0.77 H new ATOM 0 HD2 PHE A 4 5.031 7.859 -8.171 1.00 0.50 H new ATOM 0 HE1 PHE A 4 7.920 8.462 -4.229 1.00 1.00 H new ATOM 0 HE2 PHE A 4 7.111 9.189 -8.338 1.00 0.63 H new ATOM 0 HZ PHE A 4 8.545 9.472 -6.370 1.00 0.86 H new ATOM 76 N VAL A 5 1.471 5.358 -3.936 1.00 0.19 N ATOM 77 CA VAL A 5 0.169 4.716 -3.957 1.00 0.23 C ATOM 78 C VAL A 5 -0.875 5.647 -4.589 1.00 0.20 C ATOM 79 O VAL A 5 -1.050 6.786 -4.116 1.00 0.17 O ATOM 80 CB VAL A 5 -0.314 4.373 -2.514 1.00 0.27 C ATOM 81 CG1 VAL A 5 -1.084 3.068 -2.459 1.00 0.63 C ATOM 82 CG2 VAL A 5 0.829 4.306 -1.527 1.00 0.70 C ATOM 0 H VAL A 5 1.518 6.193 -3.352 1.00 0.19 H new ATOM 0 HA VAL A 5 0.272 3.801 -4.540 1.00 0.23 H new ATOM 0 HB VAL A 5 -0.979 5.190 -2.233 1.00 0.27 H new ATOM 0 HG11 VAL A 5 -1.398 2.874 -1.434 1.00 0.63 H new ATOM 0 HG12 VAL A 5 -1.962 3.136 -3.101 1.00 0.63 H new ATOM 0 HG13 VAL A 5 -0.446 2.254 -2.803 1.00 0.63 H new ATOM 0 HG21 VAL A 5 0.441 4.064 -0.537 1.00 0.70 H new ATOM 0 HG22 VAL A 5 1.534 3.535 -1.839 1.00 0.70 H new ATOM 0 HG23 VAL A 5 1.337 5.270 -1.492 1.00 0.70 H new ATOM 92 N LYS A 6 -1.528 5.210 -5.685 1.00 0.23 N ATOM 93 CA LYS A 6 -2.611 6.067 -6.276 1.00 0.21 C ATOM 94 C LYS A 6 -3.887 5.782 -5.486 1.00 0.21 C ATOM 95 O LYS A 6 -4.117 4.655 -5.044 1.00 0.25 O ATOM 96 CB LYS A 6 -2.929 5.781 -7.807 1.00 0.25 C ATOM 97 CG LYS A 6 -1.702 5.625 -8.763 1.00 0.54 C ATOM 98 CD LYS A 6 -0.901 6.917 -9.021 1.00 0.29 C ATOM 99 CE LYS A 6 0.209 6.695 -10.082 1.00 0.41 C ATOM 100 NZ LYS A 6 1.087 5.550 -9.719 1.00 1.11 N ATOM 0 H LYS A 6 -1.351 4.327 -6.165 1.00 0.23 H new ATOM 0 HA LYS A 6 -2.265 7.099 -6.218 1.00 0.21 H new ATOM 0 HB2 LYS A 6 -3.524 4.870 -7.866 1.00 0.25 H new ATOM 0 HB3 LYS A 6 -3.551 6.593 -8.182 1.00 0.25 H new ATOM 0 HG2 LYS A 6 -1.029 4.877 -8.345 1.00 0.54 H new ATOM 0 HG3 LYS A 6 -2.054 5.238 -9.719 1.00 0.54 H new ATOM 0 HD2 LYS A 6 -1.576 7.704 -9.358 1.00 0.29 H new ATOM 0 HD3 LYS A 6 -0.452 7.260 -8.089 1.00 0.29 H new ATOM 0 HE2 LYS A 6 -0.247 6.511 -11.055 1.00 0.41 H new ATOM 0 HE3 LYS A 6 0.809 7.600 -10.177 1.00 0.41 H new ATOM 0 HZ1 LYS A 6 1.913 5.532 -10.351 1.00 1.11 H new ATOM 0 HZ2 LYS A 6 1.406 5.656 -8.735 1.00 1.11 H new ATOM 0 HZ3 LYS A 6 0.556 4.661 -9.817 1.00 1.11 H new ATOM 114 N THR A 7 -4.711 6.802 -5.315 1.00 0.17 N ATOM 115 CA THR A 7 -6.001 6.618 -4.573 1.00 0.18 C ATOM 116 C THR A 7 -7.205 6.544 -5.529 1.00 0.19 C ATOM 117 O THR A 7 -7.087 6.868 -6.711 1.00 0.19 O ATOM 118 CB THR A 7 -6.267 7.739 -3.527 1.00 0.18 C ATOM 119 OG1 THR A 7 -6.443 8.995 -4.195 1.00 0.17 O ATOM 120 CG2 THR A 7 -5.105 7.843 -2.545 1.00 0.19 C ATOM 0 H THR A 7 -4.542 7.748 -5.658 1.00 0.17 H new ATOM 0 HA THR A 7 -5.890 5.671 -4.044 1.00 0.18 H new ATOM 0 HB THR A 7 -7.173 7.489 -2.975 1.00 0.18 H new ATOM 0 HG1 THR A 7 -5.567 9.390 -4.385 1.00 0.17 H new ATOM 0 HG21 THR A 7 -5.310 8.632 -1.822 1.00 0.19 H new ATOM 0 HG22 THR A 7 -4.984 6.894 -2.022 1.00 0.19 H new ATOM 0 HG23 THR A 7 -4.189 8.077 -3.088 1.00 0.19 H new ATOM 128 N LEU A 8 -8.366 6.116 -5.001 1.00 0.21 N ATOM 129 CA LEU A 8 -9.585 5.982 -5.823 1.00 0.22 C ATOM 130 C LEU A 8 -10.132 7.320 -6.365 1.00 0.22 C ATOM 131 O LEU A 8 -10.986 7.308 -7.251 1.00 0.24 O ATOM 132 CB LEU A 8 -10.700 5.228 -5.072 1.00 0.25 C ATOM 133 CG LEU A 8 -10.961 3.810 -5.597 1.00 0.35 C ATOM 134 CD1 LEU A 8 -9.761 2.907 -5.354 1.00 0.50 C ATOM 135 CD2 LEU A 8 -12.202 3.213 -4.956 1.00 0.34 C ATOM 0 H LEU A 8 -8.487 5.860 -4.021 1.00 0.21 H new ATOM 0 HA LEU A 8 -9.270 5.398 -6.688 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.437 5.170 -4.016 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -11.623 5.804 -5.139 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.126 3.883 -6.672 1.00 0.35 H new ATOM 0 HD11 LEU A 8 -9.974 1.909 -5.736 1.00 0.50 H new ATOM 0 HD12 LEU A 8 -8.890 3.314 -5.867 1.00 0.50 H new ATOM 0 HD13 LEU A 8 -9.559 2.851 -4.284 1.00 0.50 H new ATOM 0 HD21 LEU A 8 -12.365 2.208 -5.345 1.00 0.34 H new ATOM 0 HD22 LEU A 8 -12.067 3.166 -3.875 1.00 0.34 H new ATOM 0 HD23 LEU A 8 -13.066 3.836 -5.187 1.00 0.34 H new ATOM 147 N THR A 9 -9.665 8.467 -5.855 1.00 0.21 N ATOM 148 CA THR A 9 -10.156 9.769 -6.373 1.00 0.23 C ATOM 149 C THR A 9 -9.189 10.379 -7.396 1.00 0.23 C ATOM 150 O THR A 9 -9.387 11.504 -7.857 1.00 0.25 O ATOM 151 CB THR A 9 -10.366 10.771 -5.230 1.00 0.25 C ATOM 152 OG1 THR A 9 -10.866 12.009 -5.747 1.00 1.14 O ATOM 153 CG2 THR A 9 -9.072 11.013 -4.485 1.00 1.31 C ATOM 0 H THR A 9 -8.972 8.531 -5.110 1.00 0.21 H new ATOM 0 HA THR A 9 -11.107 9.568 -6.866 1.00 0.23 H new ATOM 0 HB THR A 9 -11.094 10.350 -4.536 1.00 0.25 H new ATOM 0 HG1 THR A 9 -10.598 12.104 -6.685 1.00 1.14 H new ATOM 0 HG21 THR A 9 -9.244 11.726 -3.679 1.00 1.31 H new ATOM 0 HG22 THR A 9 -8.712 10.073 -4.067 1.00 1.31 H new ATOM 0 HG23 THR A 9 -8.326 11.414 -5.172 1.00 1.31 H new ATOM 161 N GLY A 10 -8.142 9.631 -7.744 1.00 0.20 N ATOM 162 CA GLY A 10 -7.160 10.107 -8.726 1.00 0.22 C ATOM 163 C GLY A 10 -6.063 10.955 -8.101 1.00 0.21 C ATOM 164 O GLY A 10 -5.485 11.808 -8.774 1.00 0.24 O ATOM 0 H GLY A 10 -7.950 8.703 -7.367 1.00 0.20 H new ATOM 0 HA2 GLY A 10 -6.709 9.250 -9.227 1.00 0.22 H new ATOM 0 HA3 GLY A 10 -7.672 10.690 -9.491 1.00 0.22 H new ATOM 168 N LYS A 11 -5.767 10.728 -6.820 1.00 0.18 N ATOM 169 CA LYS A 11 -4.679 11.462 -6.141 1.00 0.18 C ATOM 170 C LYS A 11 -3.618 10.461 -5.633 1.00 0.14 C ATOM 171 O LYS A 11 -3.960 9.512 -4.930 1.00 0.13 O ATOM 172 CB LYS A 11 -5.243 12.303 -4.944 1.00 0.22 C ATOM 173 CG LYS A 11 -4.278 13.386 -4.399 1.00 0.78 C ATOM 174 CD LYS A 11 -4.862 14.114 -3.181 1.00 1.39 C ATOM 175 CE LYS A 11 -3.968 15.268 -2.698 1.00 1.90 C ATOM 176 NZ LYS A 11 -3.328 15.984 -3.835 1.00 2.00 N ATOM 0 H LYS A 11 -6.254 10.052 -6.232 1.00 0.18 H new ATOM 0 HA LYS A 11 -4.219 12.147 -6.853 1.00 0.18 H new ATOM 0 HB2 LYS A 11 -6.167 12.786 -5.261 1.00 0.22 H new ATOM 0 HB3 LYS A 11 -5.501 11.624 -4.131 1.00 0.22 H new ATOM 0 HG2 LYS A 11 -3.330 12.923 -4.125 1.00 0.78 H new ATOM 0 HG3 LYS A 11 -4.063 14.109 -5.185 1.00 0.78 H new ATOM 0 HD2 LYS A 11 -5.848 14.504 -3.434 1.00 1.39 H new ATOM 0 HD3 LYS A 11 -5.000 13.401 -2.368 1.00 1.39 H new ATOM 0 HE2 LYS A 11 -4.564 15.970 -2.115 1.00 1.90 H new ATOM 0 HE3 LYS A 11 -3.197 14.877 -2.034 1.00 1.90 H new ATOM 0 HZ1 LYS A 11 -2.976 16.907 -3.510 1.00 2.00 H new ATOM 0 HZ2 LYS A 11 -2.534 15.419 -4.198 1.00 2.00 H new ATOM 0 HZ3 LYS A 11 -4.026 16.126 -4.593 1.00 2.00 H new ATOM 190 N THR A 12 -2.339 10.663 -5.979 1.00 0.14 N ATOM 191 CA THR A 12 -1.269 9.745 -5.513 1.00 0.12 C ATOM 192 C THR A 12 -0.365 10.431 -4.488 1.00 0.13 C ATOM 193 O THR A 12 -0.125 11.635 -4.587 1.00 0.15 O ATOM 194 CB THR A 12 -0.399 9.230 -6.681 1.00 0.14 C ATOM 195 OG1 THR A 12 0.205 7.984 -6.314 1.00 0.14 O ATOM 196 CG2 THR A 12 0.696 10.224 -7.040 1.00 0.20 C ATOM 0 H THR A 12 -2.016 11.432 -6.566 1.00 0.14 H new ATOM 0 HA THR A 12 -1.771 8.896 -5.050 1.00 0.12 H new ATOM 0 HB THR A 12 -1.045 9.099 -7.549 1.00 0.14 H new ATOM 0 HG1 THR A 12 1.016 7.845 -6.846 1.00 0.14 H new ATOM 0 HG21 THR A 12 1.289 9.830 -7.865 1.00 0.20 H new ATOM 0 HG22 THR A 12 0.245 11.171 -7.337 1.00 0.20 H new ATOM 0 HG23 THR A 12 1.340 10.384 -6.175 1.00 0.20 H new ATOM 204 N ILE A 13 0.137 9.683 -3.491 1.00 0.13 N ATOM 205 CA ILE A 13 1.013 10.321 -2.467 1.00 0.16 C ATOM 206 C ILE A 13 2.414 9.683 -2.449 1.00 0.18 C ATOM 207 O ILE A 13 2.590 8.541 -2.876 1.00 0.18 O ATOM 208 CB ILE A 13 0.440 10.229 -1.019 1.00 0.18 C ATOM 209 CG1 ILE A 13 -1.061 10.564 -0.946 1.00 0.15 C ATOM 210 CG2 ILE A 13 1.204 11.147 -0.076 1.00 0.26 C ATOM 211 CD1 ILE A 13 -1.703 9.858 0.218 1.00 0.16 C ATOM 0 H ILE A 13 -0.031 8.685 -3.365 1.00 0.13 H new ATOM 0 HA ILE A 13 1.065 11.369 -2.761 1.00 0.16 H new ATOM 0 HB ILE A 13 0.564 9.191 -0.711 1.00 0.18 H new ATOM 0 HG12 ILE A 13 -1.195 11.641 -0.844 1.00 0.15 H new ATOM 0 HG13 ILE A 13 -1.551 10.268 -1.874 1.00 0.15 H new ATOM 0 HG21 ILE A 13 0.787 11.066 0.928 1.00 0.26 H new ATOM 0 HG22 ILE A 13 2.254 10.856 -0.057 1.00 0.26 H new ATOM 0 HG23 ILE A 13 1.119 12.177 -0.422 1.00 0.26 H new ATOM 0 HD11 ILE A 13 -2.764 10.106 0.254 1.00 0.16 H new ATOM 0 HD12 ILE A 13 -1.586 8.781 0.099 1.00 0.16 H new ATOM 0 HD13 ILE A 13 -1.224 10.175 1.145 1.00 0.16 H new ATOM 223 N THR A 14 3.407 10.434 -1.951 1.00 0.20 N ATOM 224 CA THR A 14 4.798 9.930 -1.854 1.00 0.24 C ATOM 225 C THR A 14 5.025 9.437 -0.418 1.00 0.25 C ATOM 226 O THR A 14 4.883 10.225 0.518 1.00 0.26 O ATOM 227 CB THR A 14 5.857 11.012 -2.203 1.00 0.29 C ATOM 228 OG1 THR A 14 5.709 11.410 -3.571 1.00 0.49 O ATOM 229 CG2 THR A 14 7.278 10.482 -1.979 1.00 0.63 C ATOM 0 H THR A 14 3.281 11.387 -1.610 1.00 0.20 H new ATOM 0 HA THR A 14 4.920 9.126 -2.580 1.00 0.24 H new ATOM 0 HB THR A 14 5.698 11.869 -1.548 1.00 0.29 H new ATOM 0 HG1 THR A 14 6.377 12.094 -3.787 1.00 0.49 H new ATOM 0 HG21 THR A 14 8.000 11.259 -2.231 1.00 0.63 H new ATOM 0 HG22 THR A 14 7.400 10.198 -0.934 1.00 0.63 H new ATOM 0 HG23 THR A 14 7.446 9.612 -2.613 1.00 0.63 H new ATOM 237 N LEU A 15 5.369 8.157 -0.215 1.00 0.26 N ATOM 238 CA LEU A 15 5.528 7.648 1.158 1.00 0.30 C ATOM 239 C LEU A 15 6.965 7.188 1.449 1.00 0.32 C ATOM 240 O LEU A 15 7.673 6.700 0.554 1.00 0.30 O ATOM 241 CB LEU A 15 4.554 6.471 1.427 1.00 0.30 C ATOM 242 CG LEU A 15 4.040 6.375 2.860 1.00 0.35 C ATOM 243 CD1 LEU A 15 3.274 7.621 3.237 1.00 0.67 C ATOM 244 CD2 LEU A 15 3.127 5.190 2.983 1.00 0.66 C ATOM 0 H LEU A 15 5.538 7.475 -0.954 1.00 0.26 H new ATOM 0 HA LEU A 15 5.295 8.480 1.823 1.00 0.30 H new ATOM 0 HB2 LEU A 15 3.700 6.565 0.756 1.00 0.30 H new ATOM 0 HB3 LEU A 15 5.057 5.538 1.174 1.00 0.30 H new ATOM 0 HG LEU A 15 4.895 6.267 3.528 1.00 0.35 H new ATOM 0 HD11 LEU A 15 2.916 7.532 4.263 1.00 0.67 H new ATOM 0 HD12 LEU A 15 3.928 8.489 3.155 1.00 0.67 H new ATOM 0 HD13 LEU A 15 2.424 7.743 2.566 1.00 0.67 H new ATOM 0 HD21 LEU A 15 2.758 5.119 4.006 1.00 0.66 H new ATOM 0 HD22 LEU A 15 2.285 5.307 2.301 1.00 0.66 H new ATOM 0 HD23 LEU A 15 3.674 4.282 2.731 1.00 0.66 H new ATOM 256 N GLU A 16 7.354 7.313 2.731 1.00 0.37 N ATOM 257 CA GLU A 16 8.695 6.932 3.198 1.00 0.40 C ATOM 258 C GLU A 16 8.568 5.530 3.815 1.00 0.39 C ATOM 259 O GLU A 16 7.892 5.373 4.833 1.00 0.42 O ATOM 260 CB GLU A 16 9.218 7.944 4.281 1.00 0.45 C ATOM 261 CG GLU A 16 10.702 7.690 4.733 1.00 0.48 C ATOM 262 CD GLU A 16 10.796 6.593 5.777 1.00 0.48 C ATOM 263 OE1 GLU A 16 10.577 6.888 6.970 1.00 0.51 O ATOM 264 OE2 GLU A 16 11.087 5.438 5.400 1.00 0.46 O ATOM 0 H GLU A 16 6.750 7.679 3.467 1.00 0.37 H new ATOM 0 HA GLU A 16 9.404 6.942 2.370 1.00 0.40 H new ATOM 0 HB2 GLU A 16 9.138 8.956 3.885 1.00 0.45 H new ATOM 0 HB3 GLU A 16 8.569 7.891 5.155 1.00 0.45 H new ATOM 0 HG2 GLU A 16 11.304 7.418 3.866 1.00 0.48 H new ATOM 0 HG3 GLU A 16 11.121 8.612 5.136 1.00 0.48 H new ATOM 271 N VAL A 17 9.201 4.513 3.223 1.00 0.37 N ATOM 272 CA VAL A 17 9.035 3.139 3.720 1.00 0.35 C ATOM 273 C VAL A 17 10.381 2.471 3.901 1.00 0.34 C ATOM 274 O VAL A 17 11.389 3.039 3.546 1.00 0.35 O ATOM 275 CB VAL A 17 8.204 2.284 2.717 1.00 0.35 C ATOM 276 CG1 VAL A 17 6.883 2.947 2.421 1.00 0.34 C ATOM 277 CG2 VAL A 17 8.970 2.093 1.421 1.00 0.39 C ATOM 0 H VAL A 17 9.820 4.607 2.418 1.00 0.37 H new ATOM 0 HA VAL A 17 8.515 3.201 4.676 1.00 0.35 H new ATOM 0 HB VAL A 17 8.022 1.312 3.175 1.00 0.35 H new ATOM 0 HG11 VAL A 17 6.318 2.334 1.719 1.00 0.34 H new ATOM 0 HG12 VAL A 17 6.316 3.057 3.345 1.00 0.34 H new ATOM 0 HG13 VAL A 17 7.059 3.930 1.985 1.00 0.34 H new ATOM 0 HG21 VAL A 17 8.375 1.494 0.732 1.00 0.39 H new ATOM 0 HG22 VAL A 17 9.175 3.065 0.973 1.00 0.39 H new ATOM 0 HG23 VAL A 17 9.911 1.583 1.626 1.00 0.39 H new ATOM 287 N GLU A 18 10.407 1.316 4.542 1.00 0.34 N ATOM 288 CA GLU A 18 11.661 0.585 4.694 1.00 0.37 C ATOM 289 C GLU A 18 11.381 -0.922 4.508 1.00 0.41 C ATOM 290 O GLU A 18 10.405 -1.437 5.051 1.00 0.38 O ATOM 291 CB GLU A 18 12.336 0.857 6.068 1.00 0.36 C ATOM 292 CG GLU A 18 11.455 0.589 7.324 1.00 0.36 C ATOM 293 CD GLU A 18 10.877 1.875 7.884 1.00 0.46 C ATOM 294 OE1 GLU A 18 9.823 2.319 7.382 1.00 0.51 O ATOM 295 OE2 GLU A 18 11.478 2.436 8.823 1.00 0.59 O ATOM 0 H GLU A 18 9.592 0.867 4.960 1.00 0.34 H new ATOM 0 HA GLU A 18 12.361 0.931 3.933 1.00 0.37 H new ATOM 0 HB2 GLU A 18 13.232 0.241 6.139 1.00 0.36 H new ATOM 0 HB3 GLU A 18 12.661 1.897 6.092 1.00 0.36 H new ATOM 0 HG2 GLU A 18 10.645 -0.091 7.063 1.00 0.36 H new ATOM 0 HG3 GLU A 18 12.052 0.094 8.090 1.00 0.36 H new ATOM 302 N SER A 19 12.229 -1.617 3.735 1.00 0.48 N ATOM 303 CA SER A 19 12.049 -3.041 3.439 1.00 0.56 C ATOM 304 C SER A 19 11.688 -3.902 4.661 1.00 0.55 C ATOM 305 O SER A 19 11.127 -4.986 4.504 1.00 0.59 O ATOM 306 CB SER A 19 13.301 -3.592 2.752 1.00 0.68 C ATOM 307 OG SER A 19 12.983 -4.699 1.937 1.00 1.16 O ATOM 0 H SER A 19 13.055 -1.207 3.300 1.00 0.48 H new ATOM 0 HA SER A 19 11.189 -3.104 2.772 1.00 0.56 H new ATOM 0 HB2 SER A 19 13.762 -2.811 2.147 1.00 0.68 H new ATOM 0 HB3 SER A 19 14.033 -3.887 3.504 1.00 0.68 H new ATOM 0 HG SER A 19 13.798 -5.033 1.507 1.00 1.16 H new ATOM 313 N SER A 20 11.987 -3.429 5.871 1.00 0.52 N ATOM 314 CA SER A 20 11.726 -4.223 7.086 1.00 0.53 C ATOM 315 C SER A 20 10.372 -3.903 7.733 1.00 0.45 C ATOM 316 O SER A 20 9.852 -4.716 8.498 1.00 0.47 O ATOM 317 CB SER A 20 12.862 -4.037 8.130 1.00 0.60 C ATOM 318 OG SER A 20 12.662 -2.839 8.863 1.00 0.55 O ATOM 0 H SER A 20 12.404 -2.514 6.042 1.00 0.52 H new ATOM 0 HA SER A 20 11.695 -5.263 6.762 1.00 0.53 H new ATOM 0 HB2 SER A 20 12.884 -4.889 8.810 1.00 0.60 H new ATOM 0 HB3 SER A 20 13.828 -4.007 7.626 1.00 0.60 H new ATOM 0 HG SER A 20 13.382 -2.733 9.519 1.00 0.55 H new ATOM 324 N ASP A 21 9.798 -2.737 7.444 1.00 0.37 N ATOM 325 CA ASP A 21 8.501 -2.372 8.080 1.00 0.32 C ATOM 326 C ASP A 21 7.367 -3.261 7.544 1.00 0.26 C ATOM 327 O ASP A 21 7.378 -3.670 6.384 1.00 0.25 O ATOM 328 CB ASP A 21 8.100 -0.882 7.812 1.00 0.32 C ATOM 329 CG ASP A 21 7.270 -0.316 8.949 1.00 0.58 C ATOM 330 OD1 ASP A 21 6.405 -1.047 9.474 1.00 1.01 O ATOM 331 OD2 ASP A 21 7.486 0.860 9.312 1.00 1.20 O ATOM 0 H ASP A 21 10.179 -2.042 6.802 1.00 0.37 H new ATOM 0 HA ASP A 21 8.640 -2.517 9.151 1.00 0.32 H new ATOM 0 HB2 ASP A 21 8.999 -0.280 7.682 1.00 0.32 H new ATOM 0 HB3 ASP A 21 7.536 -0.818 6.881 1.00 0.32 H new ATOM 336 N THR A 22 6.391 -3.552 8.415 1.00 0.24 N ATOM 337 CA THR A 22 5.236 -4.378 8.060 1.00 0.20 C ATOM 338 C THR A 22 4.254 -3.593 7.166 1.00 0.19 C ATOM 339 O THR A 22 4.073 -2.392 7.369 1.00 0.20 O ATOM 340 CB THR A 22 4.495 -4.851 9.325 1.00 0.20 C ATOM 341 OG1 THR A 22 5.424 -5.433 10.247 1.00 0.93 O ATOM 342 CG2 THR A 22 3.423 -5.871 8.978 1.00 0.90 C ATOM 0 H THR A 22 6.382 -3.222 9.380 1.00 0.24 H new ATOM 0 HA THR A 22 5.607 -5.244 7.513 1.00 0.20 H new ATOM 0 HB THR A 22 4.018 -3.984 9.782 1.00 0.20 H new ATOM 0 HG1 THR A 22 4.946 -5.730 11.049 1.00 0.93 H new ATOM 0 HG21 THR A 22 2.915 -6.189 9.888 1.00 0.90 H new ATOM 0 HG22 THR A 22 2.700 -5.422 8.297 1.00 0.90 H new ATOM 0 HG23 THR A 22 3.884 -6.735 8.499 1.00 0.90 H new ATOM 350 N ILE A 23 3.618 -4.254 6.180 1.00 0.20 N ATOM 351 CA ILE A 23 2.694 -3.568 5.278 1.00 0.22 C ATOM 352 C ILE A 23 1.540 -2.877 6.047 1.00 0.21 C ATOM 353 O ILE A 23 1.084 -1.812 5.616 1.00 0.22 O ATOM 354 CB ILE A 23 2.122 -4.523 4.195 1.00 0.26 C ATOM 355 CG1 ILE A 23 3.264 -5.089 3.346 1.00 0.40 C ATOM 356 CG2 ILE A 23 1.120 -3.789 3.316 1.00 0.42 C ATOM 357 CD1 ILE A 23 2.828 -6.182 2.392 1.00 1.40 C ATOM 0 H ILE A 23 3.730 -5.251 5.995 1.00 0.20 H new ATOM 0 HA ILE A 23 3.276 -2.796 4.775 1.00 0.22 H new ATOM 0 HB ILE A 23 1.606 -5.347 4.687 1.00 0.26 H new ATOM 0 HG12 ILE A 23 3.716 -4.279 2.774 1.00 0.40 H new ATOM 0 HG13 ILE A 23 4.036 -5.482 4.007 1.00 0.40 H new ATOM 0 HG21 ILE A 23 0.728 -4.472 2.562 1.00 0.42 H new ATOM 0 HG22 ILE A 23 0.300 -3.418 3.931 1.00 0.42 H new ATOM 0 HG23 ILE A 23 1.613 -2.950 2.825 1.00 0.42 H new ATOM 0 HD11 ILE A 23 3.689 -6.534 1.824 1.00 1.40 H new ATOM 0 HD12 ILE A 23 2.403 -7.011 2.958 1.00 1.40 H new ATOM 0 HD13 ILE A 23 2.078 -5.788 1.706 1.00 1.40 H new ATOM 369 N ASP A 24 1.047 -3.443 7.184 1.00 0.19 N ATOM 370 CA ASP A 24 -0.048 -2.763 7.904 1.00 0.19 C ATOM 371 C ASP A 24 0.387 -1.364 8.360 1.00 0.17 C ATOM 372 O ASP A 24 -0.352 -0.385 8.192 1.00 0.17 O ATOM 373 CB ASP A 24 -0.481 -3.588 9.117 1.00 0.20 C ATOM 374 CG ASP A 24 -1.560 -2.897 9.929 1.00 0.99 C ATOM 375 OD1 ASP A 24 -2.754 -3.107 9.631 1.00 1.80 O ATOM 376 OD2 ASP A 24 -1.210 -2.147 10.864 1.00 0.94 O ATOM 0 H ASP A 24 1.372 -4.317 7.597 1.00 0.19 H new ATOM 0 HA ASP A 24 -0.891 -2.663 7.220 1.00 0.19 H new ATOM 0 HB2 ASP A 24 -0.847 -4.558 8.781 1.00 0.20 H new ATOM 0 HB3 ASP A 24 0.384 -3.777 9.753 1.00 0.20 H new ATOM 381 N ASN A 25 1.590 -1.267 8.925 1.00 0.17 N ATOM 382 CA ASN A 25 2.121 0.026 9.371 1.00 0.18 C ATOM 383 C ASN A 25 2.069 1.052 8.235 1.00 0.18 C ATOM 384 O ASN A 25 1.707 2.211 8.466 1.00 0.18 O ATOM 385 CB ASN A 25 3.556 -0.095 9.960 1.00 0.20 C ATOM 386 CG ASN A 25 4.124 1.280 10.413 1.00 0.22 C ATOM 387 OD1 ASN A 25 4.504 2.184 9.461 1.00 0.24 O flip ATOM 388 ND2 ASN A 25 4.206 1.539 11.613 1.00 0.25 N flip ATOM 0 H ASN A 25 2.213 -2.059 9.085 1.00 0.17 H new ATOM 0 HA ASN A 25 1.482 0.377 10.181 1.00 0.18 H new ATOM 0 HB2 ASN A 25 3.542 -0.778 10.810 1.00 0.20 H new ATOM 0 HB3 ASN A 25 4.218 -0.531 9.212 1.00 0.20 H new ATOM 0 HD21 ASN A 25 3.916 0.848 12.305 1.00 0.25 H new ATOM 0 HD22 ASN A 25 4.564 2.445 11.916 1.00 0.25 H new ATOM 395 N VAL A 26 2.422 0.656 7.005 1.00 0.20 N ATOM 396 CA VAL A 26 2.413 1.619 5.921 1.00 0.22 C ATOM 397 C VAL A 26 0.982 2.025 5.595 1.00 0.20 C ATOM 398 O VAL A 26 0.705 3.198 5.284 1.00 0.20 O ATOM 399 CB VAL A 26 3.070 1.052 4.644 1.00 0.28 C ATOM 400 CG1 VAL A 26 4.113 2.015 4.133 1.00 0.37 C ATOM 401 CG2 VAL A 26 3.707 -0.302 4.899 1.00 0.24 C ATOM 0 H VAL A 26 2.706 -0.290 6.751 1.00 0.20 H new ATOM 0 HA VAL A 26 2.987 2.484 6.253 1.00 0.22 H new ATOM 0 HB VAL A 26 2.288 0.923 3.895 1.00 0.28 H new ATOM 0 HG11 VAL A 26 4.573 1.609 3.232 1.00 0.37 H new ATOM 0 HG12 VAL A 26 3.643 2.971 3.902 1.00 0.37 H new ATOM 0 HG13 VAL A 26 4.878 2.162 4.896 1.00 0.37 H new ATOM 0 HG21 VAL A 26 4.159 -0.670 3.978 1.00 0.24 H new ATOM 0 HG22 VAL A 26 4.475 -0.204 5.667 1.00 0.24 H new ATOM 0 HG23 VAL A 26 2.945 -1.005 5.235 1.00 0.24 H new ATOM 411 N LYS A 27 0.064 1.066 5.716 1.00 0.19 N ATOM 412 CA LYS A 27 -1.342 1.351 5.475 1.00 0.20 C ATOM 413 C LYS A 27 -1.817 2.418 6.447 1.00 0.18 C ATOM 414 O LYS A 27 -2.755 3.160 6.160 1.00 0.18 O ATOM 415 CB LYS A 27 -2.224 0.094 5.593 1.00 0.25 C ATOM 416 CG LYS A 27 -1.808 -1.020 4.646 1.00 0.60 C ATOM 417 CD LYS A 27 -3.003 -1.851 4.208 1.00 1.21 C ATOM 418 CE LYS A 27 -2.590 -2.977 3.275 1.00 2.13 C ATOM 419 NZ LYS A 27 -3.742 -3.845 2.905 1.00 2.91 N ATOM 0 H LYS A 27 0.268 0.101 5.976 1.00 0.19 H new ATOM 0 HA LYS A 27 -1.436 1.711 4.450 1.00 0.20 H new ATOM 0 HB2 LYS A 27 -2.184 -0.275 6.618 1.00 0.25 H new ATOM 0 HB3 LYS A 27 -3.260 0.365 5.392 1.00 0.25 H new ATOM 0 HG2 LYS A 27 -1.320 -0.592 3.770 1.00 0.60 H new ATOM 0 HG3 LYS A 27 -1.076 -1.662 5.136 1.00 0.60 H new ATOM 0 HD2 LYS A 27 -3.498 -2.268 5.085 1.00 1.21 H new ATOM 0 HD3 LYS A 27 -3.728 -1.210 3.707 1.00 1.21 H new ATOM 0 HE2 LYS A 27 -2.148 -2.556 2.372 1.00 2.13 H new ATOM 0 HE3 LYS A 27 -1.820 -3.581 3.755 1.00 2.13 H new ATOM 0 HZ1 LYS A 27 -3.497 -4.408 2.066 1.00 2.91 H new ATOM 0 HZ2 LYS A 27 -3.965 -4.482 3.696 1.00 2.91 H new ATOM 0 HZ3 LYS A 27 -4.570 -3.252 2.694 1.00 2.91 H new ATOM 433 N SER A 28 -1.188 2.475 7.624 1.00 0.17 N ATOM 434 CA SER A 28 -1.593 3.483 8.609 1.00 0.18 C ATOM 435 C SER A 28 -0.899 4.835 8.398 1.00 0.18 C ATOM 436 O SER A 28 -1.526 5.862 8.658 1.00 0.19 O ATOM 437 CB SER A 28 -1.390 3.008 10.072 1.00 0.21 C ATOM 438 OG SER A 28 -0.196 2.260 10.208 1.00 0.22 O ATOM 0 H SER A 28 -0.426 1.862 7.912 1.00 0.17 H new ATOM 0 HA SER A 28 -2.661 3.623 8.443 1.00 0.18 H new ATOM 0 HB2 SER A 28 -1.358 3.872 10.736 1.00 0.21 H new ATOM 0 HB3 SER A 28 -2.240 2.400 10.381 1.00 0.21 H new ATOM 0 HG SER A 28 0.490 2.628 9.613 1.00 0.22 H new ATOM 444 N LYS A 29 0.374 4.891 7.942 1.00 0.19 N ATOM 445 CA LYS A 29 0.965 6.224 7.758 1.00 0.21 C ATOM 446 C LYS A 29 0.150 6.954 6.703 1.00 0.19 C ATOM 447 O LYS A 29 -0.066 8.173 6.773 1.00 0.20 O ATOM 448 CB LYS A 29 2.479 6.197 7.325 1.00 0.25 C ATOM 449 CG LYS A 29 3.218 7.578 7.506 1.00 0.30 C ATOM 450 CD LYS A 29 4.767 7.476 7.602 1.00 0.36 C ATOM 451 CE LYS A 29 5.232 6.186 8.267 1.00 0.56 C ATOM 452 NZ LYS A 29 6.716 6.113 8.352 1.00 1.71 N ATOM 0 H LYS A 29 0.968 4.094 7.712 1.00 0.19 H new ATOM 0 HA LYS A 29 0.939 6.731 8.722 1.00 0.21 H new ATOM 0 HB2 LYS A 29 3.000 5.438 7.908 1.00 0.25 H new ATOM 0 HB3 LYS A 29 2.543 5.896 6.279 1.00 0.25 H new ATOM 0 HG2 LYS A 29 2.961 8.225 6.667 1.00 0.30 H new ATOM 0 HG3 LYS A 29 2.842 8.061 8.408 1.00 0.30 H new ATOM 0 HD2 LYS A 29 5.194 7.538 6.601 1.00 0.36 H new ATOM 0 HD3 LYS A 29 5.149 8.328 8.165 1.00 0.36 H new ATOM 0 HE2 LYS A 29 4.807 6.119 9.268 1.00 0.56 H new ATOM 0 HE3 LYS A 29 4.857 5.331 7.704 1.00 0.56 H new ATOM 0 HZ1 LYS A 29 6.994 5.222 8.810 1.00 1.71 H new ATOM 0 HZ2 LYS A 29 7.121 6.151 7.395 1.00 1.71 H new ATOM 0 HZ3 LYS A 29 7.072 6.915 8.911 1.00 1.71 H new ATOM 466 N ILE A 30 -0.345 6.175 5.739 1.00 0.17 N ATOM 467 CA ILE A 30 -1.179 6.751 4.700 1.00 0.17 C ATOM 468 C ILE A 30 -2.545 7.095 5.302 1.00 0.16 C ATOM 469 O ILE A 30 -3.034 8.201 5.082 1.00 0.17 O ATOM 470 CB ILE A 30 -1.343 5.817 3.463 1.00 0.19 C ATOM 471 CG1 ILE A 30 -2.075 6.559 2.343 1.00 0.81 C ATOM 472 CG2 ILE A 30 -2.091 4.547 3.833 1.00 0.76 C ATOM 473 CD1 ILE A 30 -2.109 5.803 1.030 1.00 0.92 C ATOM 0 H ILE A 30 -0.185 5.171 5.661 1.00 0.17 H new ATOM 0 HA ILE A 30 -0.686 7.651 4.332 1.00 0.17 H new ATOM 0 HB ILE A 30 -0.351 5.532 3.113 1.00 0.19 H new ATOM 0 HG12 ILE A 30 -3.098 6.762 2.662 1.00 0.81 H new ATOM 0 HG13 ILE A 30 -1.594 7.524 2.184 1.00 0.81 H new ATOM 0 HG21 ILE A 30 -2.191 3.914 2.951 1.00 0.76 H new ATOM 0 HG22 ILE A 30 -1.538 4.011 4.604 1.00 0.76 H new ATOM 0 HG23 ILE A 30 -3.081 4.804 4.209 1.00 0.76 H new ATOM 0 HD11 ILE A 30 -2.644 6.392 0.285 1.00 0.92 H new ATOM 0 HD12 ILE A 30 -1.090 5.623 0.687 1.00 0.92 H new ATOM 0 HD13 ILE A 30 -2.617 4.849 1.172 1.00 0.92 H new ATOM 485 N GLN A 31 -3.191 6.166 6.055 1.00 0.17 N ATOM 486 CA GLN A 31 -4.488 6.539 6.676 1.00 0.19 C ATOM 487 C GLN A 31 -4.390 7.934 7.389 1.00 0.20 C ATOM 488 O GLN A 31 -5.284 8.757 7.224 1.00 0.22 O ATOM 489 CB GLN A 31 -5.059 5.406 7.663 1.00 0.22 C ATOM 490 CG GLN A 31 -5.858 5.950 8.917 1.00 0.32 C ATOM 491 CD GLN A 31 -7.048 6.797 8.505 1.00 1.09 C ATOM 492 OE1 GLN A 31 -7.645 6.467 7.365 1.00 1.33 O flip ATOM 493 NE2 GLN A 31 -7.430 7.734 9.206 1.00 2.22 N flip ATOM 0 H GLN A 31 -2.864 5.217 6.239 1.00 0.17 H new ATOM 0 HA GLN A 31 -5.212 6.623 5.865 1.00 0.19 H new ATOM 0 HB2 GLN A 31 -5.713 4.745 7.093 1.00 0.22 H new ATOM 0 HB3 GLN A 31 -4.225 4.801 8.018 1.00 0.22 H new ATOM 0 HG2 GLN A 31 -6.202 5.110 9.521 1.00 0.32 H new ATOM 0 HG3 GLN A 31 -5.191 6.542 9.544 1.00 0.32 H new ATOM 0 HE21 GLN A 31 -6.942 7.953 10.075 1.00 2.22 H new ATOM 0 HE22 GLN A 31 -8.234 8.291 8.918 1.00 2.22 H new ATOM 502 N ASP A 32 -3.325 8.217 8.182 1.00 0.20 N ATOM 503 CA ASP A 32 -3.167 9.527 8.823 1.00 0.22 C ATOM 504 C ASP A 32 -3.033 10.658 7.808 1.00 0.21 C ATOM 505 O ASP A 32 -3.649 11.714 7.956 1.00 0.22 O ATOM 506 CB ASP A 32 -1.943 9.514 9.747 1.00 0.23 C ATOM 507 CG ASP A 32 -2.133 8.601 10.942 1.00 0.25 C ATOM 508 OD1 ASP A 32 -1.855 7.389 10.814 1.00 0.36 O ATOM 509 OD2 ASP A 32 -2.560 9.095 12.006 1.00 0.27 O ATOM 0 H ASP A 32 -2.575 7.556 8.385 1.00 0.20 H new ATOM 0 HA ASP A 32 -4.071 9.713 9.403 1.00 0.22 H new ATOM 0 HB2 ASP A 32 -1.068 9.192 9.182 1.00 0.23 H new ATOM 0 HB3 ASP A 32 -1.743 10.527 10.095 1.00 0.23 H new ATOM 514 N LYS A 33 -2.223 10.430 6.775 1.00 0.19 N ATOM 515 CA LYS A 33 -1.972 11.492 5.755 1.00 0.19 C ATOM 516 C LYS A 33 -3.199 11.772 4.871 1.00 0.18 C ATOM 517 O LYS A 33 -3.682 12.904 4.841 1.00 0.19 O ATOM 518 CB LYS A 33 -0.728 11.186 4.856 1.00 0.22 C ATOM 519 CG LYS A 33 0.053 12.442 4.369 1.00 0.31 C ATOM 520 CD LYS A 33 0.931 12.174 3.118 1.00 0.39 C ATOM 521 CE LYS A 33 1.818 13.383 2.747 1.00 0.81 C ATOM 522 NZ LYS A 33 1.212 14.670 3.189 1.00 1.81 N ATOM 0 H LYS A 33 -1.733 9.551 6.609 1.00 0.19 H new ATOM 0 HA LYS A 33 -1.760 12.391 6.334 1.00 0.19 H new ATOM 0 HB2 LYS A 33 -0.045 10.544 5.412 1.00 0.22 H new ATOM 0 HB3 LYS A 33 -1.058 10.621 3.984 1.00 0.22 H new ATOM 0 HG2 LYS A 33 -0.657 13.237 4.142 1.00 0.31 H new ATOM 0 HG3 LYS A 33 0.687 12.803 5.179 1.00 0.31 H new ATOM 0 HD2 LYS A 33 1.564 11.306 3.302 1.00 0.39 H new ATOM 0 HD3 LYS A 33 0.288 11.926 2.273 1.00 0.39 H new ATOM 0 HE2 LYS A 33 2.800 13.267 3.205 1.00 0.81 H new ATOM 0 HE3 LYS A 33 1.970 13.405 1.668 1.00 0.81 H new ATOM 0 HZ1 LYS A 33 1.734 15.463 2.765 1.00 1.81 H new ATOM 0 HZ2 LYS A 33 0.218 14.708 2.886 1.00 1.81 H new ATOM 0 HZ3 LYS A 33 1.261 14.739 4.226 1.00 1.81 H new ATOM 536 N GLU A 34 -3.710 10.767 4.157 1.00 0.17 N ATOM 537 CA GLU A 34 -4.861 11.008 3.249 1.00 0.18 C ATOM 538 C GLU A 34 -6.172 10.416 3.810 1.00 0.21 C ATOM 539 O GLU A 34 -7.250 10.810 3.363 1.00 0.24 O ATOM 540 CB GLU A 34 -4.589 10.458 1.804 1.00 0.22 C ATOM 541 CG GLU A 34 -5.693 10.727 0.762 1.00 0.65 C ATOM 542 CD GLU A 34 -5.873 12.210 0.499 1.00 1.79 C ATOM 543 OE1 GLU A 34 -5.052 12.784 -0.248 1.00 2.29 O ATOM 544 OE2 GLU A 34 -6.832 12.797 1.041 1.00 2.37 O ATOM 0 H GLU A 34 -3.368 9.806 4.178 1.00 0.17 H new ATOM 0 HA GLU A 34 -4.980 12.089 3.184 1.00 0.18 H new ATOM 0 HB2 GLU A 34 -3.659 10.894 1.440 1.00 0.22 H new ATOM 0 HB3 GLU A 34 -4.433 9.381 1.869 1.00 0.22 H new ATOM 0 HG2 GLU A 34 -5.443 10.221 -0.170 1.00 0.65 H new ATOM 0 HG3 GLU A 34 -6.634 10.304 1.113 1.00 0.65 H new ATOM 551 N GLY A 35 -6.111 9.478 4.782 1.00 0.22 N ATOM 552 CA GLY A 35 -7.354 8.951 5.338 1.00 0.26 C ATOM 553 C GLY A 35 -7.894 7.626 4.727 1.00 0.29 C ATOM 554 O GLY A 35 -9.057 7.319 4.990 1.00 0.35 O ATOM 0 H GLY A 35 -5.253 9.092 5.175 1.00 0.22 H new ATOM 0 HA2 GLY A 35 -7.208 8.797 6.407 1.00 0.26 H new ATOM 0 HA3 GLY A 35 -8.125 9.714 5.228 1.00 0.26 H new ATOM 558 N ILE A 36 -7.137 6.805 3.923 1.00 0.27 N ATOM 559 CA ILE A 36 -7.762 5.566 3.405 1.00 0.32 C ATOM 560 C ILE A 36 -7.763 4.514 4.527 1.00 0.31 C ATOM 561 O ILE A 36 -6.704 4.193 5.070 1.00 0.26 O ATOM 562 CB ILE A 36 -7.061 4.997 2.106 1.00 0.34 C ATOM 563 CG1 ILE A 36 -7.975 4.039 1.381 1.00 0.42 C ATOM 564 CG2 ILE A 36 -5.735 4.274 2.407 1.00 0.30 C ATOM 565 CD1 ILE A 36 -7.444 3.652 0.021 1.00 0.95 C ATOM 0 H ILE A 36 -6.170 6.970 3.644 1.00 0.27 H new ATOM 0 HA ILE A 36 -8.780 5.810 3.101 1.00 0.32 H new ATOM 0 HB ILE A 36 -6.843 5.863 1.482 1.00 0.34 H new ATOM 0 HG12 ILE A 36 -8.108 3.141 1.985 1.00 0.42 H new ATOM 0 HG13 ILE A 36 -8.958 4.495 1.267 1.00 0.42 H new ATOM 0 HG21 ILE A 36 -5.302 3.906 1.477 1.00 0.30 H new ATOM 0 HG22 ILE A 36 -5.041 4.969 2.881 1.00 0.30 H new ATOM 0 HG23 ILE A 36 -5.922 3.435 3.077 1.00 0.30 H new ATOM 0 HD11 ILE A 36 -8.139 2.962 -0.458 1.00 0.95 H new ATOM 0 HD12 ILE A 36 -7.336 4.545 -0.595 1.00 0.95 H new ATOM 0 HD13 ILE A 36 -6.473 3.170 0.133 1.00 0.95 H new ATOM 577 N PRO A 37 -8.936 3.989 4.936 1.00 0.37 N ATOM 578 CA PRO A 37 -8.995 2.977 6.008 1.00 0.39 C ATOM 579 C PRO A 37 -8.091 1.779 5.668 1.00 0.36 C ATOM 580 O PRO A 37 -8.271 1.161 4.618 1.00 0.35 O ATOM 581 CB PRO A 37 -10.499 2.544 5.979 1.00 0.45 C ATOM 582 CG PRO A 37 -11.197 3.757 5.473 1.00 0.49 C ATOM 583 CD PRO A 37 -10.280 4.343 4.434 1.00 0.45 C ATOM 0 HA PRO A 37 -8.661 3.347 6.977 1.00 0.39 H new ATOM 0 HB2 PRO A 37 -10.658 1.687 5.325 1.00 0.45 H new ATOM 0 HB3 PRO A 37 -10.854 2.259 6.969 1.00 0.45 H new ATOM 0 HG2 PRO A 37 -12.166 3.502 5.043 1.00 0.49 H new ATOM 0 HG3 PRO A 37 -11.383 4.468 6.278 1.00 0.49 H new ATOM 0 HD2 PRO A 37 -10.466 3.920 3.447 1.00 0.45 H new ATOM 0 HD3 PRO A 37 -10.407 5.422 4.347 1.00 0.45 H new ATOM 591 N PRO A 38 -7.135 1.393 6.553 1.00 0.35 N ATOM 592 CA PRO A 38 -6.236 0.277 6.250 1.00 0.33 C ATOM 593 C PRO A 38 -6.977 -1.042 5.949 1.00 0.32 C ATOM 594 O PRO A 38 -6.585 -1.749 5.020 1.00 0.32 O ATOM 595 CB PRO A 38 -5.269 0.178 7.478 1.00 0.34 C ATOM 596 CG PRO A 38 -6.018 0.940 8.619 1.00 0.36 C ATOM 597 CD PRO A 38 -6.866 2.003 7.874 1.00 0.38 C ATOM 0 HA PRO A 38 -5.684 0.458 5.328 1.00 0.33 H new ATOM 0 HB2 PRO A 38 -5.077 -0.860 7.751 1.00 0.34 H new ATOM 0 HB3 PRO A 38 -4.303 0.634 7.262 1.00 0.34 H new ATOM 0 HG2 PRO A 38 -6.646 0.266 9.202 1.00 0.36 H new ATOM 0 HG3 PRO A 38 -5.318 1.404 9.314 1.00 0.36 H new ATOM 0 HD2 PRO A 38 -7.791 2.220 8.408 1.00 0.38 H new ATOM 0 HD3 PRO A 38 -6.326 2.945 7.775 1.00 0.38 H new ATOM 605 N ASP A 39 -8.030 -1.401 6.708 1.00 0.32 N ATOM 606 CA ASP A 39 -8.737 -2.653 6.429 1.00 0.35 C ATOM 607 C ASP A 39 -9.589 -2.547 5.164 1.00 0.37 C ATOM 608 O ASP A 39 -9.958 -3.563 4.574 1.00 0.40 O ATOM 609 CB ASP A 39 -9.610 -3.085 7.621 1.00 0.39 C ATOM 610 CG ASP A 39 -10.180 -4.478 7.435 1.00 0.45 C ATOM 611 OD1 ASP A 39 -9.485 -5.455 7.784 1.00 0.47 O ATOM 612 OD2 ASP A 39 -11.322 -4.593 6.940 1.00 0.49 O ATOM 0 H ASP A 39 -8.396 -0.860 7.491 1.00 0.32 H new ATOM 0 HA ASP A 39 -7.976 -3.416 6.266 1.00 0.35 H new ATOM 0 HB2 ASP A 39 -9.016 -3.056 8.534 1.00 0.39 H new ATOM 0 HB3 ASP A 39 -10.426 -2.374 7.749 1.00 0.39 H new ATOM 617 N GLN A 40 -9.905 -1.319 4.747 1.00 0.37 N ATOM 618 CA GLN A 40 -10.721 -1.123 3.533 1.00 0.40 C ATOM 619 C GLN A 40 -9.835 -0.669 2.374 1.00 0.37 C ATOM 620 O GLN A 40 -10.338 -0.154 1.376 1.00 0.37 O ATOM 621 CB GLN A 40 -11.879 -0.062 3.734 1.00 0.44 C ATOM 622 CG GLN A 40 -13.000 -0.409 4.752 1.00 0.91 C ATOM 623 CD GLN A 40 -12.454 -0.825 6.102 1.00 1.46 C ATOM 624 OE1 GLN A 40 -12.280 -2.128 6.289 1.00 1.94 O flip ATOM 625 NE2 GLN A 40 -12.201 0.011 6.969 1.00 2.07 N flip ATOM 0 H GLN A 40 -9.619 -0.459 5.215 1.00 0.37 H new ATOM 0 HA GLN A 40 -11.184 -2.085 3.313 1.00 0.40 H new ATOM 0 HB2 GLN A 40 -11.423 0.879 4.043 1.00 0.44 H new ATOM 0 HB3 GLN A 40 -12.347 0.113 2.765 1.00 0.44 H new ATOM 0 HG2 GLN A 40 -13.651 0.456 4.879 1.00 0.91 H new ATOM 0 HG3 GLN A 40 -13.615 -1.214 4.349 1.00 0.91 H new ATOM 0 HE21 GLN A 40 -12.350 1.002 6.781 1.00 2.07 H new ATOM 0 HE22 GLN A 40 -11.842 -0.287 7.876 1.00 2.07 H new ATOM 634 N GLN A 41 -8.524 -0.853 2.499 1.00 0.35 N ATOM 635 CA GLN A 41 -7.609 -0.423 1.417 1.00 0.32 C ATOM 636 C GLN A 41 -6.695 -1.595 1.000 1.00 0.28 C ATOM 637 O GLN A 41 -6.114 -2.248 1.868 1.00 0.30 O ATOM 638 CB GLN A 41 -6.797 0.836 1.845 1.00 0.40 C ATOM 639 CG GLN A 41 -5.334 0.577 2.422 1.00 0.40 C ATOM 640 CD GLN A 41 -4.273 0.544 1.322 1.00 0.67 C ATOM 641 OE1 GLN A 41 -4.539 0.060 0.223 1.00 1.17 O ATOM 642 NE2 GLN A 41 -3.056 1.063 1.595 1.00 0.82 N ATOM 0 H GLN A 41 -8.071 -1.281 3.306 1.00 0.35 H new ATOM 0 HA GLN A 41 -8.197 -0.136 0.545 1.00 0.32 H new ATOM 0 HB2 GLN A 41 -6.711 1.496 0.982 1.00 0.40 H new ATOM 0 HB3 GLN A 41 -7.372 1.372 2.600 1.00 0.40 H new ATOM 0 HG2 GLN A 41 -5.086 1.359 3.140 1.00 0.40 H new ATOM 0 HG3 GLN A 41 -5.322 -0.369 2.964 1.00 0.40 H new ATOM 0 HE21 GLN A 41 -2.865 1.458 2.516 1.00 0.82 H new ATOM 0 HE22 GLN A 41 -2.328 1.060 0.880 1.00 0.82 H new ATOM 651 N ARG A 42 -6.562 -1.882 -0.311 1.00 0.24 N ATOM 652 CA ARG A 42 -5.756 -3.022 -0.746 1.00 0.22 C ATOM 653 C ARG A 42 -4.657 -2.615 -1.736 1.00 0.20 C ATOM 654 O ARG A 42 -4.908 -2.051 -2.796 1.00 0.21 O ATOM 655 CB ARG A 42 -6.666 -4.160 -1.351 1.00 0.23 C ATOM 656 CG ARG A 42 -5.885 -5.323 -2.054 1.00 0.26 C ATOM 657 CD ARG A 42 -5.617 -6.516 -1.115 1.00 0.53 C ATOM 658 NE ARG A 42 -6.855 -7.197 -0.746 1.00 0.74 N ATOM 659 CZ ARG A 42 -6.911 -8.207 0.116 1.00 1.39 C ATOM 660 NH1 ARG A 42 -5.807 -8.642 0.707 1.00 2.22 N ATOM 661 NH2 ARG A 42 -8.073 -8.784 0.389 1.00 1.56 N ATOM 0 H ARG A 42 -6.995 -1.349 -1.066 1.00 0.24 H new ATOM 0 HA ARG A 42 -5.257 -3.414 0.140 1.00 0.22 H new ATOM 0 HB2 ARG A 42 -7.275 -4.582 -0.552 1.00 0.23 H new ATOM 0 HB3 ARG A 42 -7.351 -3.713 -2.072 1.00 0.23 H new ATOM 0 HG2 ARG A 42 -6.454 -5.667 -2.917 1.00 0.26 H new ATOM 0 HG3 ARG A 42 -4.935 -4.942 -2.430 1.00 0.26 H new ATOM 0 HD2 ARG A 42 -4.945 -7.221 -1.604 1.00 0.53 H new ATOM 0 HD3 ARG A 42 -5.112 -6.165 -0.215 1.00 0.53 H new ATOM 0 HE ARG A 42 -7.725 -6.880 -1.174 1.00 0.74 H new ATOM 0 HH11 ARG A 42 -4.911 -8.201 0.501 1.00 2.22 H new ATOM 0 HH12 ARG A 42 -5.854 -9.417 1.368 1.00 2.22 H new ATOM 0 HH21 ARG A 42 -8.925 -8.453 -0.063 1.00 1.56 H new ATOM 0 HH22 ARG A 42 -8.115 -9.559 1.051 1.00 1.56 H new ATOM 675 N LEU A 43 -3.449 -2.959 -1.363 1.00 0.19 N ATOM 676 CA LEU A 43 -2.236 -2.666 -2.174 1.00 0.18 C ATOM 677 C LEU A 43 -1.908 -3.857 -3.083 1.00 0.18 C ATOM 678 O LEU A 43 -1.727 -4.984 -2.615 1.00 0.19 O ATOM 679 CB LEU A 43 -0.994 -2.326 -1.303 1.00 0.19 C ATOM 680 CG LEU A 43 -1.140 -1.103 -0.419 1.00 0.21 C ATOM 681 CD1 LEU A 43 0.219 -0.725 0.121 1.00 0.26 C ATOM 682 CD2 LEU A 43 -1.746 0.048 -1.196 1.00 0.19 C ATOM 0 H LEU A 43 -3.252 -3.452 -0.492 1.00 0.19 H new ATOM 0 HA LEU A 43 -2.467 -1.785 -2.772 1.00 0.18 H new ATOM 0 HB2 LEU A 43 -0.767 -3.185 -0.672 1.00 0.19 H new ATOM 0 HB3 LEU A 43 -0.138 -2.178 -1.961 1.00 0.19 H new ATOM 0 HG LEU A 43 -1.810 -1.331 0.410 1.00 0.21 H new ATOM 0 HD11 LEU A 43 0.126 0.154 0.759 1.00 0.26 H new ATOM 0 HD12 LEU A 43 0.623 -1.554 0.703 1.00 0.26 H new ATOM 0 HD13 LEU A 43 0.891 -0.502 -0.708 1.00 0.26 H new ATOM 0 HD21 LEU A 43 -1.843 0.916 -0.544 1.00 0.19 H new ATOM 0 HD22 LEU A 43 -1.102 0.297 -2.039 1.00 0.19 H new ATOM 0 HD23 LEU A 43 -2.730 -0.240 -1.565 1.00 0.19 H new ATOM 694 N ILE A 44 -1.845 -3.586 -4.381 1.00 0.19 N ATOM 695 CA ILE A 44 -1.603 -4.633 -5.400 1.00 0.21 C ATOM 696 C ILE A 44 -0.353 -4.391 -6.302 1.00 0.25 C ATOM 697 O ILE A 44 -0.032 -3.253 -6.644 1.00 0.26 O ATOM 698 CB ILE A 44 -2.900 -4.800 -6.307 1.00 0.23 C ATOM 699 CG1 ILE A 44 -2.566 -4.838 -7.825 1.00 0.47 C ATOM 700 CG2 ILE A 44 -3.910 -3.680 -6.048 1.00 0.39 C ATOM 701 CD1 ILE A 44 -2.166 -6.209 -8.273 1.00 0.63 C ATOM 0 H ILE A 44 -1.957 -2.649 -4.767 1.00 0.19 H new ATOM 0 HA ILE A 44 -1.389 -5.546 -4.845 1.00 0.21 H new ATOM 0 HB ILE A 44 -3.336 -5.759 -6.027 1.00 0.23 H new ATOM 0 HG12 ILE A 44 -3.434 -4.508 -8.396 1.00 0.47 H new ATOM 0 HG13 ILE A 44 -1.759 -4.137 -8.037 1.00 0.47 H new ATOM 0 HG21 ILE A 44 -4.784 -3.824 -6.683 1.00 0.39 H new ATOM 0 HG22 ILE A 44 -4.215 -3.700 -5.002 1.00 0.39 H new ATOM 0 HG23 ILE A 44 -3.452 -2.717 -6.274 1.00 0.39 H new ATOM 0 HD11 ILE A 44 -1.941 -6.192 -9.339 1.00 0.63 H new ATOM 0 HD12 ILE A 44 -1.282 -6.529 -7.721 1.00 0.63 H new ATOM 0 HD13 ILE A 44 -2.983 -6.906 -8.086 1.00 0.63 H new ATOM 713 N PHE A 45 0.341 -5.502 -6.676 1.00 0.28 N ATOM 714 CA PHE A 45 1.538 -5.454 -7.606 1.00 0.35 C ATOM 715 C PHE A 45 1.405 -6.587 -8.667 1.00 0.38 C ATOM 716 O PHE A 45 1.367 -7.761 -8.299 1.00 0.38 O ATOM 717 CB PHE A 45 2.941 -5.658 -6.872 1.00 0.40 C ATOM 718 CG PHE A 45 4.111 -6.003 -7.847 1.00 0.57 C ATOM 719 CD1 PHE A 45 4.907 -5.004 -8.442 1.00 0.64 C ATOM 720 CD2 PHE A 45 4.410 -7.339 -8.193 1.00 0.90 C ATOM 721 CE1 PHE A 45 5.927 -5.318 -9.321 1.00 0.76 C ATOM 722 CE2 PHE A 45 5.447 -7.640 -9.076 1.00 1.08 C ATOM 723 CZ PHE A 45 6.197 -6.629 -9.634 1.00 0.96 C ATOM 0 H PHE A 45 0.105 -6.442 -6.358 1.00 0.28 H new ATOM 0 HA PHE A 45 1.533 -4.457 -8.047 1.00 0.35 H new ATOM 0 HB2 PHE A 45 3.191 -4.749 -6.325 1.00 0.40 H new ATOM 0 HB3 PHE A 45 2.844 -6.457 -6.136 1.00 0.40 H new ATOM 0 HD1 PHE A 45 4.716 -3.968 -8.206 1.00 0.64 H new ATOM 0 HD2 PHE A 45 3.826 -8.141 -7.767 1.00 0.90 H new ATOM 0 HE1 PHE A 45 6.515 -4.528 -9.764 1.00 0.76 H new ATOM 0 HE2 PHE A 45 5.662 -8.669 -9.323 1.00 1.08 H new ATOM 0 HZ PHE A 45 6.998 -6.866 -10.318 1.00 0.96 H new ATOM 733 N ALA A 46 1.335 -6.241 -9.973 1.00 0.43 N ATOM 734 CA ALA A 46 1.226 -7.241 -11.052 1.00 0.47 C ATOM 735 C ALA A 46 0.206 -8.354 -10.771 1.00 0.43 C ATOM 736 O ALA A 46 0.543 -9.537 -10.826 1.00 0.45 O ATOM 737 CB ALA A 46 2.597 -7.850 -11.373 1.00 0.54 C ATOM 0 H ALA A 46 1.352 -5.276 -10.302 1.00 0.43 H new ATOM 0 HA ALA A 46 0.853 -6.695 -11.919 1.00 0.47 H new ATOM 0 HB1 ALA A 46 2.491 -8.584 -12.171 1.00 0.54 H new ATOM 0 HB2 ALA A 46 3.279 -7.062 -11.693 1.00 0.54 H new ATOM 0 HB3 ALA A 46 2.996 -8.337 -10.483 1.00 0.54 H new ATOM 743 N GLY A 47 -1.034 -7.976 -10.469 1.00 0.39 N ATOM 744 CA GLY A 47 -2.090 -8.979 -10.232 1.00 0.36 C ATOM 745 C GLY A 47 -1.943 -9.782 -8.932 1.00 0.31 C ATOM 746 O GLY A 47 -2.562 -10.841 -8.815 1.00 0.31 O ATOM 0 H GLY A 47 -1.336 -7.006 -10.382 1.00 0.39 H new ATOM 0 HA2 GLY A 47 -3.055 -8.473 -10.221 1.00 0.36 H new ATOM 0 HA3 GLY A 47 -2.104 -9.674 -11.071 1.00 0.36 H new ATOM 750 N LYS A 48 -1.149 -9.322 -7.945 1.00 0.30 N ATOM 751 CA LYS A 48 -1.049 -10.070 -6.662 1.00 0.27 C ATOM 752 C LYS A 48 -1.418 -9.135 -5.506 1.00 0.24 C ATOM 753 O LYS A 48 -1.089 -7.947 -5.530 1.00 0.23 O ATOM 754 CB LYS A 48 0.371 -10.675 -6.446 1.00 0.30 C ATOM 755 CG LYS A 48 0.790 -11.758 -7.481 1.00 0.35 C ATOM 756 CD LYS A 48 2.310 -11.795 -7.694 1.00 0.98 C ATOM 757 CE LYS A 48 2.723 -12.710 -8.861 1.00 1.07 C ATOM 758 NZ LYS A 48 1.737 -12.664 -9.977 1.00 1.14 N ATOM 0 H LYS A 48 -0.586 -8.473 -7.998 1.00 0.30 H new ATOM 0 HA LYS A 48 -1.746 -10.907 -6.698 1.00 0.27 H new ATOM 0 HB2 LYS A 48 1.102 -9.867 -6.473 1.00 0.30 H new ATOM 0 HB3 LYS A 48 0.415 -11.111 -5.448 1.00 0.30 H new ATOM 0 HG2 LYS A 48 0.448 -12.736 -7.141 1.00 0.35 H new ATOM 0 HG3 LYS A 48 0.296 -11.560 -8.432 1.00 0.35 H new ATOM 0 HD2 LYS A 48 2.671 -10.784 -7.885 1.00 0.98 H new ATOM 0 HD3 LYS A 48 2.793 -12.139 -6.779 1.00 0.98 H new ATOM 0 HE2 LYS A 48 3.703 -12.408 -9.230 1.00 1.07 H new ATOM 0 HE3 LYS A 48 2.819 -13.735 -8.503 1.00 1.07 H new ATOM 0 HZ1 LYS A 48 2.154 -13.095 -10.827 1.00 1.14 H new ATOM 0 HZ2 LYS A 48 0.882 -13.190 -9.706 1.00 1.14 H new ATOM 0 HZ3 LYS A 48 1.486 -11.675 -10.178 1.00 1.14 H new ATOM 772 N GLN A 49 -2.097 -9.681 -4.492 1.00 0.23 N ATOM 773 CA GLN A 49 -2.568 -8.877 -3.353 1.00 0.22 C ATOM 774 C GLN A 49 -1.649 -8.992 -2.136 1.00 0.21 C ATOM 775 O GLN A 49 -1.290 -10.086 -1.699 1.00 0.24 O ATOM 776 CB GLN A 49 -4.023 -9.250 -2.957 1.00 0.27 C ATOM 777 CG GLN A 49 -5.125 -8.469 -3.716 1.00 0.84 C ATOM 778 CD GLN A 49 -5.020 -8.645 -5.219 1.00 1.79 C ATOM 779 OE1 GLN A 49 -4.272 -7.761 -5.867 1.00 2.45 O flip ATOM 780 NE2 GLN A 49 -5.604 -9.566 -5.790 1.00 2.51 N flip ATOM 0 H GLN A 49 -2.333 -10.672 -4.434 1.00 0.23 H new ATOM 0 HA GLN A 49 -2.549 -7.839 -3.686 1.00 0.22 H new ATOM 0 HB2 GLN A 49 -4.169 -10.316 -3.129 1.00 0.27 H new ATOM 0 HB3 GLN A 49 -4.148 -9.080 -1.888 1.00 0.27 H new ATOM 0 HG2 GLN A 49 -6.105 -8.808 -3.380 1.00 0.84 H new ATOM 0 HG3 GLN A 49 -5.052 -7.410 -3.470 1.00 0.84 H new ATOM 0 HE21 GLN A 49 -6.169 -10.223 -5.252 1.00 2.51 H new ATOM 0 HE22 GLN A 49 -5.523 -9.672 -6.801 1.00 2.51 H new ATOM 789 N LEU A 50 -1.284 -7.827 -1.609 1.00 0.18 N ATOM 790 CA LEU A 50 -0.394 -7.684 -0.454 1.00 0.18 C ATOM 791 C LEU A 50 -1.155 -7.869 0.861 1.00 0.18 C ATOM 792 O LEU A 50 -2.228 -7.297 1.056 1.00 0.18 O ATOM 793 CB LEU A 50 0.261 -6.271 -0.478 1.00 0.20 C ATOM 794 CG LEU A 50 1.046 -5.924 -1.781 1.00 0.29 C ATOM 795 CD1 LEU A 50 1.839 -4.631 -1.637 1.00 0.84 C ATOM 796 CD2 LEU A 50 1.982 -7.065 -2.164 1.00 0.77 C ATOM 0 H LEU A 50 -1.605 -6.933 -1.980 1.00 0.18 H new ATOM 0 HA LEU A 50 0.373 -8.456 -0.516 1.00 0.18 H new ATOM 0 HB2 LEU A 50 -0.519 -5.524 -0.333 1.00 0.20 H new ATOM 0 HB3 LEU A 50 0.941 -6.189 0.370 1.00 0.20 H new ATOM 0 HG LEU A 50 0.310 -5.782 -2.572 1.00 0.29 H new ATOM 0 HD11 LEU A 50 2.371 -4.425 -2.566 1.00 0.84 H new ATOM 0 HD12 LEU A 50 1.158 -3.809 -1.419 1.00 0.84 H new ATOM 0 HD13 LEU A 50 2.556 -4.733 -0.823 1.00 0.84 H new ATOM 0 HD21 LEU A 50 2.520 -6.804 -3.075 1.00 0.77 H new ATOM 0 HD22 LEU A 50 2.695 -7.237 -1.358 1.00 0.77 H new ATOM 0 HD23 LEU A 50 1.401 -7.971 -2.333 1.00 0.77 H new ATOM 808 N GLU A 51 -0.586 -8.673 1.758 1.00 0.17 N ATOM 809 CA GLU A 51 -1.198 -8.948 3.043 1.00 0.17 C ATOM 810 C GLU A 51 -0.490 -8.135 4.108 1.00 0.17 C ATOM 811 O GLU A 51 0.730 -8.178 4.245 1.00 0.18 O ATOM 812 CB GLU A 51 -1.099 -10.447 3.445 1.00 0.17 C ATOM 813 CG GLU A 51 -2.184 -11.378 2.881 1.00 0.67 C ATOM 814 CD GLU A 51 -3.584 -10.858 3.137 1.00 1.19 C ATOM 815 OE1 GLU A 51 -4.090 -10.082 2.300 1.00 1.49 O ATOM 816 OE2 GLU A 51 -4.175 -11.225 4.173 1.00 1.45 O ATOM 0 H GLU A 51 0.306 -9.146 1.610 1.00 0.17 H new ATOM 0 HA GLU A 51 -2.253 -8.685 2.960 1.00 0.17 H new ATOM 0 HB2 GLU A 51 -0.127 -10.823 3.126 1.00 0.17 H new ATOM 0 HB3 GLU A 51 -1.125 -10.512 4.533 1.00 0.17 H new ATOM 0 HG2 GLU A 51 -2.034 -11.497 1.808 1.00 0.67 H new ATOM 0 HG3 GLU A 51 -2.079 -12.366 3.329 1.00 0.67 H new ATOM 823 N ASP A 52 -1.286 -7.374 4.823 1.00 0.19 N ATOM 824 CA ASP A 52 -0.809 -6.511 5.898 1.00 0.23 C ATOM 825 C ASP A 52 0.244 -7.203 6.761 1.00 0.24 C ATOM 826 O ASP A 52 1.091 -6.544 7.358 1.00 0.30 O ATOM 827 CB ASP A 52 -1.985 -6.081 6.788 1.00 0.26 C ATOM 828 CG ASP A 52 -2.914 -5.109 6.093 1.00 0.29 C ATOM 829 OD1 ASP A 52 -3.724 -5.557 5.254 1.00 0.72 O ATOM 830 OD2 ASP A 52 -2.836 -3.900 6.392 1.00 0.84 O ATOM 0 H ASP A 52 -2.295 -7.331 4.679 1.00 0.19 H new ATOM 0 HA ASP A 52 -0.349 -5.639 5.433 1.00 0.23 H new ATOM 0 HB2 ASP A 52 -2.549 -6.963 7.091 1.00 0.26 H new ATOM 0 HB3 ASP A 52 -1.599 -5.622 7.698 1.00 0.26 H new ATOM 835 N GLY A 53 0.180 -8.532 6.826 1.00 0.20 N ATOM 836 CA GLY A 53 1.122 -9.276 7.664 1.00 0.22 C ATOM 837 C GLY A 53 2.472 -9.678 7.001 1.00 0.25 C ATOM 838 O GLY A 53 3.374 -10.072 7.740 1.00 0.28 O ATOM 0 H GLY A 53 -0.496 -9.106 6.322 1.00 0.20 H new ATOM 0 HA2 GLY A 53 1.341 -8.676 8.547 1.00 0.22 H new ATOM 0 HA3 GLY A 53 0.628 -10.184 8.010 1.00 0.22 H new ATOM 842 N ARG A 54 2.677 -9.606 5.645 1.00 0.27 N ATOM 843 CA ARG A 54 4.019 -10.010 5.109 1.00 0.32 C ATOM 844 C ARG A 54 4.905 -8.759 5.043 1.00 0.32 C ATOM 845 O ARG A 54 4.374 -7.660 4.882 1.00 0.31 O ATOM 846 CB ARG A 54 3.903 -10.621 3.632 1.00 0.37 C ATOM 847 CG ARG A 54 5.212 -10.429 2.651 1.00 0.96 C ATOM 848 CD ARG A 54 6.474 -11.325 2.990 1.00 1.95 C ATOM 849 NE ARG A 54 6.473 -11.755 4.386 1.00 2.48 N ATOM 850 CZ ARG A 54 6.751 -12.996 4.777 1.00 3.39 C ATOM 851 NH1 ARG A 54 7.050 -13.926 3.879 1.00 3.81 N ATOM 852 NH2 ARG A 54 6.728 -13.309 6.065 1.00 3.98 N ATOM 0 H ARG A 54 1.992 -9.299 4.954 1.00 0.27 H new ATOM 0 HA ARG A 54 4.440 -10.771 5.766 1.00 0.32 H new ATOM 0 HB2 ARG A 54 3.696 -11.688 3.720 1.00 0.37 H new ATOM 0 HB3 ARG A 54 3.041 -10.168 3.142 1.00 0.37 H new ATOM 0 HG2 ARG A 54 4.907 -10.640 1.626 1.00 0.96 H new ATOM 0 HG3 ARG A 54 5.515 -9.383 2.684 1.00 0.96 H new ATOM 0 HD2 ARG A 54 6.484 -12.200 2.340 1.00 1.95 H new ATOM 0 HD3 ARG A 54 7.385 -10.763 2.783 1.00 1.95 H new ATOM 0 HE ARG A 54 6.246 -11.065 5.102 1.00 2.48 H new ATOM 0 HH11 ARG A 54 7.067 -13.690 2.887 1.00 3.81 H new ATOM 0 HH12 ARG A 54 7.263 -14.877 4.181 1.00 3.81 H new ATOM 0 HH21 ARG A 54 6.497 -12.598 6.759 1.00 3.98 H new ATOM 0 HH22 ARG A 54 6.941 -14.261 6.362 1.00 3.98 H new ATOM 866 N THR A 55 6.244 -8.878 5.157 1.00 0.35 N ATOM 867 CA THR A 55 7.054 -7.645 5.023 1.00 0.38 C ATOM 868 C THR A 55 7.489 -7.471 3.563 1.00 0.42 C ATOM 869 O THR A 55 7.661 -8.447 2.833 1.00 0.44 O ATOM 870 CB THR A 55 8.285 -7.562 5.977 1.00 0.44 C ATOM 871 OG1 THR A 55 9.193 -8.631 5.722 1.00 0.81 O ATOM 872 CG2 THR A 55 7.836 -7.622 7.429 1.00 0.65 C ATOM 0 H THR A 55 6.758 -9.742 5.328 1.00 0.35 H new ATOM 0 HA THR A 55 6.406 -6.825 5.331 1.00 0.38 H new ATOM 0 HB THR A 55 8.789 -6.613 5.792 1.00 0.44 H new ATOM 0 HG1 THR A 55 9.994 -8.281 5.278 1.00 0.81 H new ATOM 0 HG21 THR A 55 8.707 -7.563 8.082 1.00 0.65 H new ATOM 0 HG22 THR A 55 7.168 -6.786 7.638 1.00 0.65 H new ATOM 0 HG23 THR A 55 7.311 -8.560 7.609 1.00 0.65 H new ATOM 880 N LEU A 56 7.667 -6.216 3.155 1.00 0.43 N ATOM 881 CA LEU A 56 8.014 -5.907 1.766 1.00 0.49 C ATOM 882 C LEU A 56 9.429 -6.408 1.386 1.00 0.53 C ATOM 883 O LEU A 56 9.719 -6.537 0.197 1.00 0.59 O ATOM 884 CB LEU A 56 7.753 -4.391 1.414 1.00 0.51 C ATOM 885 CG LEU A 56 7.600 -3.399 2.610 1.00 0.51 C ATOM 886 CD1 LEU A 56 8.780 -2.442 2.697 1.00 0.50 C ATOM 887 CD2 LEU A 56 6.354 -2.509 2.483 1.00 0.79 C ATOM 0 H LEU A 56 7.578 -5.400 3.761 1.00 0.43 H new ATOM 0 HA LEU A 56 7.335 -6.473 1.129 1.00 0.49 H new ATOM 0 HB2 LEU A 56 8.575 -4.043 0.789 1.00 0.51 H new ATOM 0 HB3 LEU A 56 6.847 -4.335 0.810 1.00 0.51 H new ATOM 0 HG LEU A 56 7.530 -4.037 3.491 1.00 0.51 H new ATOM 0 HD11 LEU A 56 8.639 -1.767 3.541 1.00 0.50 H new ATOM 0 HD12 LEU A 56 9.700 -3.010 2.837 1.00 0.50 H new ATOM 0 HD13 LEU A 56 8.847 -1.863 1.776 1.00 0.50 H new ATOM 0 HD21 LEU A 56 6.297 -1.839 3.341 1.00 0.79 H new ATOM 0 HD22 LEU A 56 6.418 -1.921 1.567 1.00 0.79 H new ATOM 0 HD23 LEU A 56 5.462 -3.134 2.451 1.00 0.79 H new ATOM 899 N SER A 57 10.320 -6.692 2.367 1.00 0.54 N ATOM 900 CA SER A 57 11.671 -7.176 2.043 1.00 0.63 C ATOM 901 C SER A 57 11.612 -8.557 1.409 1.00 0.73 C ATOM 902 O SER A 57 12.182 -8.805 0.338 1.00 0.79 O ATOM 903 CB SER A 57 12.550 -7.233 3.319 1.00 0.71 C ATOM 904 OG SER A 57 11.924 -8.026 4.314 1.00 1.71 O ATOM 0 H SER A 57 10.128 -6.595 3.364 1.00 0.54 H new ATOM 0 HA SER A 57 12.113 -6.478 1.333 1.00 0.63 H new ATOM 0 HB2 SER A 57 13.528 -7.648 3.076 1.00 0.71 H new ATOM 0 HB3 SER A 57 12.716 -6.225 3.699 1.00 0.71 H new ATOM 0 HG SER A 57 12.490 -8.055 5.113 1.00 1.71 H new ATOM 910 N ASP A 58 10.862 -9.439 2.051 1.00 0.77 N ATOM 911 CA ASP A 58 10.733 -10.808 1.573 1.00 0.87 C ATOM 912 C ASP A 58 10.081 -10.769 0.211 1.00 0.87 C ATOM 913 O ASP A 58 10.220 -11.692 -0.592 1.00 0.92 O ATOM 914 CB ASP A 58 9.881 -11.682 2.538 1.00 0.93 C ATOM 915 CG ASP A 58 10.729 -12.690 3.289 1.00 1.06 C ATOM 916 OD1 ASP A 58 11.329 -12.313 4.318 1.00 1.11 O ATOM 917 OD2 ASP A 58 10.794 -13.857 2.848 1.00 1.15 O ATOM 0 H ASP A 58 10.336 -9.234 2.900 1.00 0.77 H new ATOM 0 HA ASP A 58 11.724 -11.258 1.521 1.00 0.87 H new ATOM 0 HB2 ASP A 58 9.366 -11.038 3.251 1.00 0.93 H new ATOM 0 HB3 ASP A 58 9.113 -12.206 1.970 1.00 0.93 H new ATOM 922 N TYR A 59 9.367 -9.685 -0.038 1.00 0.84 N ATOM 923 CA TYR A 59 8.707 -9.497 -1.312 1.00 0.84 C ATOM 924 C TYR A 59 9.599 -8.665 -2.241 1.00 0.82 C ATOM 925 O TYR A 59 9.082 -7.818 -2.939 1.00 0.80 O ATOM 926 CB TYR A 59 7.349 -8.776 -1.111 1.00 0.88 C ATOM 927 CG TYR A 59 6.326 -9.116 -2.157 1.00 0.80 C ATOM 928 CD1 TYR A 59 6.649 -9.226 -3.510 1.00 1.19 C ATOM 929 CD2 TYR A 59 5.022 -9.307 -1.781 1.00 0.66 C ATOM 930 CE1 TYR A 59 5.677 -9.518 -4.446 1.00 1.47 C ATOM 931 CE2 TYR A 59 4.061 -9.596 -2.696 1.00 0.95 C ATOM 932 CZ TYR A 59 4.379 -9.701 -4.032 1.00 1.36 C ATOM 933 OH TYR A 59 3.399 -9.994 -4.952 1.00 1.77 O ATOM 0 H TYR A 59 9.231 -8.924 0.627 1.00 0.84 H new ATOM 0 HA TYR A 59 8.527 -10.473 -1.762 1.00 0.84 H new ATOM 0 HB2 TYR A 59 6.952 -9.034 -0.129 1.00 0.88 H new ATOM 0 HB3 TYR A 59 7.515 -7.699 -1.114 1.00 0.88 H new ATOM 0 HD1 TYR A 59 7.671 -9.081 -3.829 1.00 1.19 H new ATOM 0 HD2 TYR A 59 4.754 -9.226 -0.738 1.00 0.66 H new ATOM 0 HE1 TYR A 59 5.934 -9.602 -5.492 1.00 1.47 H new ATOM 0 HE2 TYR A 59 3.041 -9.744 -2.374 1.00 0.95 H new ATOM 0 HH TYR A 59 2.539 -10.093 -4.493 1.00 1.77 H new ATOM 943 N ASN A 60 10.899 -9.039 -2.325 1.00 0.84 N ATOM 944 CA ASN A 60 11.951 -8.373 -3.198 1.00 0.84 C ATOM 945 C ASN A 60 11.589 -7.039 -3.916 1.00 0.76 C ATOM 946 O ASN A 60 12.346 -6.600 -4.782 1.00 0.80 O ATOM 947 CB ASN A 60 12.341 -9.337 -4.350 1.00 0.95 C ATOM 948 CG ASN A 60 11.097 -9.834 -5.134 1.00 1.01 C ATOM 949 OD1 ASN A 60 10.124 -8.949 -5.537 1.00 1.12 O flip ATOM 950 ND2 ASN A 60 11.006 -11.032 -5.407 1.00 0.96 N flip ATOM 0 H ASN A 60 11.273 -9.822 -1.788 1.00 0.84 H new ATOM 0 HA ASN A 60 12.729 -8.139 -2.471 1.00 0.84 H new ATOM 0 HB2 ASN A 60 13.022 -8.830 -5.033 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.878 -10.193 -3.941 1.00 0.95 H new ATOM 0 HD21 ASN A 60 11.732 -11.681 -5.104 1.00 0.96 H new ATOM 0 HD22 ASN A 60 10.204 -11.375 -5.936 1.00 0.96 H new ATOM 957 N ILE A 61 10.479 -6.402 -3.587 1.00 0.68 N ATOM 958 CA ILE A 61 10.092 -5.164 -4.267 1.00 0.63 C ATOM 959 C ILE A 61 11.145 -4.093 -3.987 1.00 0.50 C ATOM 960 O ILE A 61 11.464 -3.832 -2.826 1.00 0.42 O ATOM 961 CB ILE A 61 8.696 -4.656 -3.785 1.00 0.59 C ATOM 962 CG1 ILE A 61 7.569 -5.649 -4.170 1.00 0.84 C ATOM 963 CG2 ILE A 61 8.389 -3.308 -4.387 1.00 0.61 C ATOM 964 CD1 ILE A 61 6.157 -5.162 -3.857 1.00 0.92 C ATOM 0 H ILE A 61 9.831 -6.712 -2.862 1.00 0.68 H new ATOM 0 HA ILE A 61 10.025 -5.366 -5.336 1.00 0.63 H new ATOM 0 HB ILE A 61 8.738 -4.575 -2.699 1.00 0.59 H new ATOM 0 HG12 ILE A 61 7.638 -5.860 -5.237 1.00 0.84 H new ATOM 0 HG13 ILE A 61 7.738 -6.590 -3.647 1.00 0.84 H new ATOM 0 HG21 ILE A 61 7.413 -2.969 -4.041 1.00 0.61 H new ATOM 0 HG22 ILE A 61 9.151 -2.591 -4.082 1.00 0.61 H new ATOM 0 HG23 ILE A 61 8.381 -3.388 -5.474 1.00 0.61 H new ATOM 0 HD11 ILE A 61 5.435 -5.920 -4.160 1.00 0.92 H new ATOM 0 HD12 ILE A 61 6.064 -4.979 -2.786 1.00 0.92 H new ATOM 0 HD13 ILE A 61 5.962 -4.238 -4.401 1.00 0.92 H new ATOM 976 N GLN A 62 11.692 -3.467 -5.034 1.00 0.51 N ATOM 977 CA GLN A 62 12.755 -2.451 -4.821 1.00 0.44 C ATOM 978 C GLN A 62 12.220 -1.012 -4.769 1.00 0.31 C ATOM 979 O GLN A 62 11.053 -0.749 -5.037 1.00 0.29 O ATOM 980 CB GLN A 62 13.864 -2.553 -5.941 1.00 0.56 C ATOM 981 CG GLN A 62 13.553 -1.986 -7.394 1.00 1.16 C ATOM 982 CD GLN A 62 14.516 -2.564 -8.415 1.00 1.77 C ATOM 983 OE1 GLN A 62 15.745 -2.833 -7.990 1.00 2.24 O flip ATOM 984 NE2 GLN A 62 14.158 -2.760 -9.577 1.00 2.50 N flip ATOM 0 H GLN A 62 11.436 -3.629 -6.008 1.00 0.51 H new ATOM 0 HA GLN A 62 13.186 -2.676 -3.845 1.00 0.44 H new ATOM 0 HB2 GLN A 62 14.752 -2.040 -5.572 1.00 0.56 H new ATOM 0 HB3 GLN A 62 14.126 -3.606 -6.049 1.00 0.56 H new ATOM 0 HG2 GLN A 62 12.529 -2.232 -7.674 1.00 1.16 H new ATOM 0 HG3 GLN A 62 13.630 -0.899 -7.389 1.00 1.16 H new ATOM 0 HE21 GLN A 62 13.204 -2.539 -9.861 1.00 2.50 H new ATOM 0 HE22 GLN A 62 14.816 -3.143 -10.256 1.00 2.50 H new ATOM 993 N LYS A 63 13.127 -0.099 -4.416 1.00 0.30 N ATOM 994 CA LYS A 63 12.833 1.343 -4.314 1.00 0.24 C ATOM 995 C LYS A 63 12.105 1.922 -5.538 1.00 0.21 C ATOM 996 O LYS A 63 12.408 1.580 -6.682 1.00 0.24 O ATOM 997 CB LYS A 63 14.133 2.147 -4.081 1.00 0.34 C ATOM 998 CG LYS A 63 15.373 1.286 -3.897 1.00 1.31 C ATOM 999 CD LYS A 63 16.611 2.137 -3.657 1.00 1.67 C ATOM 1000 CE LYS A 63 17.847 1.278 -3.454 1.00 2.63 C ATOM 1001 NZ LYS A 63 19.057 2.102 -3.177 1.00 2.96 N ATOM 0 H LYS A 63 14.093 -0.334 -4.190 1.00 0.30 H new ATOM 0 HA LYS A 63 12.159 1.439 -3.463 1.00 0.24 H new ATOM 0 HB2 LYS A 63 14.291 2.815 -4.928 1.00 0.34 H new ATOM 0 HB3 LYS A 63 14.006 2.775 -3.199 1.00 0.34 H new ATOM 0 HG2 LYS A 63 15.226 0.610 -3.055 1.00 1.31 H new ATOM 0 HG3 LYS A 63 15.522 0.666 -4.781 1.00 1.31 H new ATOM 0 HD2 LYS A 63 16.765 2.804 -4.505 1.00 1.67 H new ATOM 0 HD3 LYS A 63 16.457 2.767 -2.781 1.00 1.67 H new ATOM 0 HE2 LYS A 63 17.679 0.590 -2.625 1.00 2.63 H new ATOM 0 HE3 LYS A 63 18.017 0.671 -4.343 1.00 2.63 H new ATOM 0 HZ1 LYS A 63 19.879 1.478 -3.045 1.00 2.96 H new ATOM 0 HZ2 LYS A 63 19.233 2.741 -3.979 1.00 2.96 H new ATOM 0 HZ3 LYS A 63 18.905 2.663 -2.314 1.00 2.96 H new ATOM 1015 N GLU A 64 11.124 2.798 -5.258 1.00 0.19 N ATOM 1016 CA GLU A 64 10.353 3.516 -6.301 1.00 0.21 C ATOM 1017 C GLU A 64 9.305 2.631 -7.002 1.00 0.24 C ATOM 1018 O GLU A 64 9.111 2.746 -8.213 1.00 0.31 O ATOM 1019 CB GLU A 64 11.306 4.154 -7.361 1.00 0.25 C ATOM 1020 CG GLU A 64 10.630 5.200 -8.269 1.00 0.30 C ATOM 1021 CD GLU A 64 9.793 6.194 -7.488 1.00 1.40 C ATOM 1022 OE1 GLU A 64 10.359 7.195 -7.001 1.00 1.59 O ATOM 1023 OE2 GLU A 64 8.570 5.971 -7.363 1.00 2.25 O ATOM 0 H GLU A 64 10.840 3.031 -4.306 1.00 0.19 H new ATOM 0 HA GLU A 64 9.808 4.303 -5.780 1.00 0.21 H new ATOM 0 HB2 GLU A 64 12.143 4.624 -6.845 1.00 0.25 H new ATOM 0 HB3 GLU A 64 11.720 3.362 -7.984 1.00 0.25 H new ATOM 0 HG2 GLU A 64 11.394 5.736 -8.831 1.00 0.30 H new ATOM 0 HG3 GLU A 64 9.998 4.690 -8.996 1.00 0.30 H new ATOM 1030 N SER A 65 8.629 1.744 -6.261 1.00 0.24 N ATOM 1031 CA SER A 65 7.604 0.873 -6.880 1.00 0.28 C ATOM 1032 C SER A 65 6.236 1.576 -6.911 1.00 0.20 C ATOM 1033 O SER A 65 5.921 2.357 -5.998 1.00 0.17 O ATOM 1034 CB SER A 65 7.489 -0.426 -6.047 1.00 0.41 C ATOM 1035 OG SER A 65 8.687 -0.654 -5.337 1.00 1.30 O ATOM 0 H SER A 65 8.762 1.607 -5.259 1.00 0.24 H new ATOM 0 HA SER A 65 7.901 0.648 -7.904 1.00 0.28 H new ATOM 0 HB2 SER A 65 6.654 -0.348 -5.351 1.00 0.41 H new ATOM 0 HB3 SER A 65 7.280 -1.271 -6.703 1.00 0.41 H new ATOM 0 HG SER A 65 9.444 -0.639 -5.959 1.00 1.30 H new ATOM 1041 N THR A 66 5.415 1.329 -7.951 1.00 0.23 N ATOM 1042 CA THR A 66 4.068 1.921 -7.986 1.00 0.19 C ATOM 1043 C THR A 66 3.005 0.846 -7.736 1.00 0.18 C ATOM 1044 O THR A 66 2.896 -0.123 -8.486 1.00 0.23 O ATOM 1045 CB THR A 66 3.770 2.646 -9.328 1.00 0.25 C ATOM 1046 OG1 THR A 66 4.322 3.968 -9.295 1.00 0.25 O ATOM 1047 CG2 THR A 66 2.272 2.736 -9.579 1.00 0.33 C ATOM 0 H THR A 66 5.652 0.743 -8.752 1.00 0.23 H new ATOM 0 HA THR A 66 4.033 2.668 -7.193 1.00 0.19 H new ATOM 0 HB THR A 66 4.225 2.071 -10.134 1.00 0.25 H new ATOM 0 HG1 THR A 66 4.134 4.422 -10.143 1.00 0.25 H new ATOM 0 HG21 THR A 66 2.092 3.248 -10.524 1.00 0.33 H new ATOM 0 HG22 THR A 66 1.850 1.732 -9.623 1.00 0.33 H new ATOM 0 HG23 THR A 66 1.800 3.293 -8.769 1.00 0.33 H new ATOM 1055 N LEU A 67 2.228 1.032 -6.672 1.00 0.17 N ATOM 1056 CA LEU A 67 1.164 0.082 -6.291 1.00 0.20 C ATOM 1057 C LEU A 67 -0.242 0.660 -6.541 1.00 0.20 C ATOM 1058 O LEU A 67 -0.434 1.875 -6.514 1.00 0.19 O ATOM 1059 CB LEU A 67 1.362 -0.277 -4.793 1.00 0.22 C ATOM 1060 CG LEU A 67 2.617 -1.120 -4.571 1.00 0.24 C ATOM 1061 CD1 LEU A 67 3.333 -0.742 -3.280 1.00 0.30 C ATOM 1062 CD2 LEU A 67 2.290 -2.612 -4.571 1.00 0.31 C ATOM 0 H LEU A 67 2.310 1.835 -6.049 1.00 0.17 H new ATOM 0 HA LEU A 67 1.237 -0.813 -6.909 1.00 0.20 H new ATOM 0 HB2 LEU A 67 1.431 0.639 -4.206 1.00 0.22 H new ATOM 0 HB3 LEU A 67 0.490 -0.822 -4.432 1.00 0.22 H new ATOM 0 HG LEU A 67 3.288 -0.910 -5.404 1.00 0.24 H new ATOM 0 HD11 LEU A 67 4.220 -1.365 -3.160 1.00 0.30 H new ATOM 0 HD12 LEU A 67 3.629 0.306 -3.321 1.00 0.30 H new ATOM 0 HD13 LEU A 67 2.664 -0.897 -2.434 1.00 0.30 H new ATOM 0 HD21 LEU A 67 3.203 -3.185 -4.411 1.00 0.31 H new ATOM 0 HD22 LEU A 67 1.581 -2.829 -3.772 1.00 0.31 H new ATOM 0 HD23 LEU A 67 1.852 -2.888 -5.530 1.00 0.31 H new ATOM 1074 N HIS A 68 -1.221 -0.225 -6.785 1.00 0.21 N ATOM 1075 CA HIS A 68 -2.620 0.206 -7.018 1.00 0.21 C ATOM 1076 C HIS A 68 -3.399 -0.008 -5.703 1.00 0.20 C ATOM 1077 O HIS A 68 -3.484 -1.129 -5.217 1.00 0.20 O ATOM 1078 CB HIS A 68 -3.303 -0.569 -8.219 1.00 0.22 C ATOM 1079 CG HIS A 68 -3.768 0.353 -9.303 1.00 0.24 C ATOM 1080 ND1 HIS A 68 -5.058 0.837 -9.380 1.00 0.86 N ATOM 1081 CD2 HIS A 68 -3.108 0.878 -10.364 1.00 0.92 C ATOM 1082 CE1 HIS A 68 -5.171 1.618 -10.441 1.00 0.62 C ATOM 1083 NE2 HIS A 68 -4.003 1.659 -11.053 1.00 0.56 N ATOM 0 H HIS A 68 -1.079 -1.234 -6.827 1.00 0.21 H new ATOM 0 HA HIS A 68 -2.629 1.257 -7.305 1.00 0.21 H new ATOM 0 HB2 HIS A 68 -2.595 -1.286 -8.635 1.00 0.22 H new ATOM 0 HB3 HIS A 68 -4.152 -1.141 -7.843 1.00 0.22 H new ATOM 0 HD2 HIS A 68 -2.072 0.713 -10.620 1.00 0.92 H new ATOM 0 HE1 HIS A 68 -6.067 2.134 -10.753 1.00 0.62 H new ATOM 0 HE2 HIS A 68 -3.798 2.186 -11.902 1.00 0.56 H new ATOM 1092 N SER A 69 -3.919 1.053 -5.086 1.00 0.21 N ATOM 1093 CA SER A 69 -4.670 0.884 -3.812 1.00 0.21 C ATOM 1094 C SER A 69 -6.146 0.690 -4.124 1.00 0.22 C ATOM 1095 O SER A 69 -6.739 1.517 -4.819 1.00 0.24 O ATOM 1096 CB SER A 69 -4.481 2.097 -2.861 1.00 0.23 C ATOM 1097 OG SER A 69 -4.924 1.777 -1.555 1.00 0.26 O ATOM 0 H SER A 69 -3.846 2.013 -5.422 1.00 0.21 H new ATOM 0 HA SER A 69 -4.276 0.007 -3.299 1.00 0.21 H new ATOM 0 HB2 SER A 69 -3.430 2.385 -2.834 1.00 0.23 H new ATOM 0 HB3 SER A 69 -5.037 2.954 -3.240 1.00 0.23 H new ATOM 0 HG SER A 69 -4.455 0.977 -1.237 1.00 0.26 H new ATOM 1103 N VAL A 70 -6.759 -0.394 -3.625 1.00 0.23 N ATOM 1104 CA VAL A 70 -8.192 -0.611 -3.958 1.00 0.27 C ATOM 1105 C VAL A 70 -9.045 -0.793 -2.698 1.00 0.29 C ATOM 1106 O VAL A 70 -8.573 -1.281 -1.677 1.00 0.27 O ATOM 1107 CB VAL A 70 -8.401 -1.834 -4.933 1.00 0.32 C ATOM 1108 CG1 VAL A 70 -7.815 -3.098 -4.340 1.00 0.89 C ATOM 1109 CG2 VAL A 70 -9.878 -2.043 -5.231 1.00 0.99 C ATOM 0 H VAL A 70 -6.328 -1.098 -3.027 1.00 0.23 H new ATOM 0 HA VAL A 70 -8.523 0.290 -4.474 1.00 0.27 H new ATOM 0 HB VAL A 70 -7.884 -1.608 -5.865 1.00 0.32 H new ATOM 0 HG11 VAL A 70 -7.970 -3.929 -5.028 1.00 0.89 H new ATOM 0 HG12 VAL A 70 -6.747 -2.960 -4.173 1.00 0.89 H new ATOM 0 HG13 VAL A 70 -8.306 -3.316 -3.392 1.00 0.89 H new ATOM 0 HG21 VAL A 70 -9.997 -2.891 -5.905 1.00 0.99 H new ATOM 0 HG22 VAL A 70 -10.412 -2.240 -4.302 1.00 0.99 H new ATOM 0 HG23 VAL A 70 -10.285 -1.147 -5.700 1.00 0.99 H new ATOM 1119 N LEU A 71 -10.321 -0.409 -2.792 1.00 0.36 N ATOM 1120 CA LEU A 71 -11.238 -0.510 -1.629 1.00 0.41 C ATOM 1121 C LEU A 71 -12.006 -1.831 -1.632 1.00 0.48 C ATOM 1122 O LEU A 71 -12.317 -2.384 -2.687 1.00 0.52 O ATOM 1123 CB LEU A 71 -12.240 0.680 -1.548 1.00 0.49 C ATOM 1124 CG LEU A 71 -11.718 1.899 -0.792 1.00 0.55 C ATOM 1125 CD1 LEU A 71 -10.721 2.670 -1.637 1.00 0.91 C ATOM 1126 CD2 LEU A 71 -12.874 2.791 -0.387 1.00 0.86 C ATOM 0 H LEU A 71 -10.746 -0.031 -3.639 1.00 0.36 H new ATOM 0 HA LEU A 71 -10.601 -0.471 -0.745 1.00 0.41 H new ATOM 0 HB2 LEU A 71 -12.506 0.983 -2.561 1.00 0.49 H new ATOM 0 HB3 LEU A 71 -13.155 0.335 -1.067 1.00 0.49 H new ATOM 0 HG LEU A 71 -11.205 1.557 0.107 1.00 0.55 H new ATOM 0 HD11 LEU A 71 -10.362 3.534 -1.078 1.00 0.91 H new ATOM 0 HD12 LEU A 71 -9.879 2.024 -1.886 1.00 0.91 H new ATOM 0 HD13 LEU A 71 -11.205 3.006 -2.554 1.00 0.91 H new ATOM 0 HD21 LEU A 71 -12.493 3.658 0.152 1.00 0.86 H new ATOM 0 HD22 LEU A 71 -13.407 3.123 -1.278 1.00 0.86 H new ATOM 0 HD23 LEU A 71 -13.555 2.234 0.257 1.00 0.86 H new ATOM 1138 N ARG A 72 -12.309 -2.320 -0.429 1.00 0.51 N ATOM 1139 CA ARG A 72 -13.049 -3.592 -0.278 1.00 0.61 C ATOM 1140 C ARG A 72 -14.320 -3.275 0.530 1.00 0.76 C ATOM 1141 O ARG A 72 -14.304 -2.370 1.365 1.00 0.78 O ATOM 1142 CB ARG A 72 -12.181 -4.724 0.458 1.00 0.62 C ATOM 1143 CG ARG A 72 -11.022 -5.475 -0.374 1.00 1.41 C ATOM 1144 CD ARG A 72 -11.002 -7.002 -0.117 1.00 1.65 C ATOM 1145 NE ARG A 72 -12.348 -7.566 -0.062 1.00 1.91 N ATOM 1146 CZ ARG A 72 -12.600 -8.872 -0.064 1.00 2.46 C ATOM 1147 NH1 ARG A 72 -11.602 -9.743 -0.124 1.00 2.45 N ATOM 1148 NH2 ARG A 72 -13.851 -9.309 -0.007 1.00 3.21 N ATOM 0 H ARG A 72 -12.061 -1.868 0.451 1.00 0.51 H new ATOM 0 HA ARG A 72 -13.289 -3.995 -1.262 1.00 0.61 H new ATOM 0 HB2 ARG A 72 -11.717 -4.268 1.333 1.00 0.62 H new ATOM 0 HB3 ARG A 72 -12.871 -5.484 0.823 1.00 0.62 H new ATOM 0 HG2 ARG A 72 -11.166 -5.291 -1.439 1.00 1.41 H new ATOM 0 HG3 ARG A 72 -10.054 -5.052 -0.105 1.00 1.41 H new ATOM 0 HD2 ARG A 72 -10.435 -7.495 -0.906 1.00 1.65 H new ATOM 0 HD3 ARG A 72 -10.485 -7.205 0.821 1.00 1.65 H new ATOM 0 HE ARG A 72 -13.139 -6.923 -0.020 1.00 1.91 H new ATOM 0 HH11 ARG A 72 -10.638 -9.412 -0.169 1.00 2.45 H new ATOM 0 HH12 ARG A 72 -11.798 -10.744 -0.125 1.00 2.45 H new ATOM 0 HH21 ARG A 72 -14.622 -8.643 0.038 1.00 3.21 H new ATOM 0 HH22 ARG A 72 -14.042 -10.311 -0.009 1.00 3.21 H new ATOM 1162 N LEU A 73 -15.416 -4.007 0.298 1.00 0.90 N ATOM 1163 CA LEU A 73 -16.664 -3.759 1.038 1.00 1.10 C ATOM 1164 C LEU A 73 -17.640 -4.912 0.825 1.00 1.66 C ATOM 1165 O LEU A 73 -17.450 -5.736 -0.071 1.00 2.24 O ATOM 1166 CB LEU A 73 -17.310 -2.449 0.562 1.00 1.82 C ATOM 1167 CG LEU A 73 -17.975 -1.615 1.672 1.00 2.89 C ATOM 1168 CD1 LEU A 73 -16.954 -1.125 2.686 1.00 3.45 C ATOM 1169 CD2 LEU A 73 -18.745 -0.433 1.102 1.00 3.71 C ATOM 0 H LEU A 73 -15.468 -4.764 -0.384 1.00 0.90 H new ATOM 0 HA LEU A 73 -16.427 -3.679 2.099 1.00 1.10 H new ATOM 0 HB2 LEU A 73 -16.547 -1.840 0.077 1.00 1.82 H new ATOM 0 HB3 LEU A 73 -18.059 -2.684 -0.194 1.00 1.82 H new ATOM 0 HG LEU A 73 -18.681 -2.273 2.178 1.00 2.89 H new ATOM 0 HD11 LEU A 73 -17.457 -0.540 3.456 1.00 3.45 H new ATOM 0 HD12 LEU A 73 -16.459 -1.980 3.146 1.00 3.45 H new ATOM 0 HD13 LEU A 73 -16.212 -0.503 2.184 1.00 3.45 H new ATOM 0 HD21 LEU A 73 -19.200 0.131 1.916 1.00 3.71 H new ATOM 0 HD22 LEU A 73 -18.063 0.213 0.549 1.00 3.71 H new ATOM 0 HD23 LEU A 73 -19.524 -0.796 0.432 1.00 3.71 H new ATOM 1181 N ARG A 74 -18.683 -4.970 1.649 1.00 2.42 N ATOM 1182 CA ARG A 74 -19.695 -6.034 1.523 1.00 3.38 C ATOM 1183 C ARG A 74 -21.072 -5.424 1.744 1.00 4.37 C ATOM 1184 O ARG A 74 -21.793 -5.135 0.788 1.00 5.32 O ATOM 1185 CB ARG A 74 -19.422 -7.185 2.549 1.00 3.74 C ATOM 1186 CG ARG A 74 -20.646 -8.087 2.921 1.00 4.81 C ATOM 1187 CD ARG A 74 -20.209 -9.495 3.355 1.00 5.51 C ATOM 1188 NE ARG A 74 -19.155 -10.031 2.496 1.00 5.57 N ATOM 1189 CZ ARG A 74 -19.173 -11.257 1.983 1.00 6.43 C ATOM 1190 NH1 ARG A 74 -20.188 -12.074 2.237 1.00 7.15 N ATOM 1191 NH2 ARG A 74 -18.175 -11.670 1.215 1.00 6.82 N ATOM 0 H ARG A 74 -18.855 -4.306 2.404 1.00 2.42 H new ATOM 0 HA ARG A 74 -19.646 -6.470 0.525 1.00 3.38 H new ATOM 0 HB2 ARG A 74 -18.636 -7.824 2.146 1.00 3.74 H new ATOM 0 HB3 ARG A 74 -19.033 -6.741 3.465 1.00 3.74 H new ATOM 0 HG2 ARG A 74 -21.211 -7.618 3.726 1.00 4.81 H new ATOM 0 HG3 ARG A 74 -21.315 -8.163 2.064 1.00 4.81 H new ATOM 0 HD2 ARG A 74 -19.855 -9.463 4.386 1.00 5.51 H new ATOM 0 HD3 ARG A 74 -21.069 -10.164 3.334 1.00 5.51 H new ATOM 0 HE ARG A 74 -18.360 -9.430 2.278 1.00 5.57 H new ATOM 0 HH11 ARG A 74 -20.958 -11.762 2.828 1.00 7.15 H new ATOM 0 HH12 ARG A 74 -20.197 -13.014 1.841 1.00 7.15 H new ATOM 0 HH21 ARG A 74 -17.392 -11.047 1.017 1.00 6.82 H new ATOM 0 HH22 ARG A 74 -18.190 -12.611 0.822 1.00 6.82 H new ATOM 1205 N GLY A 75 -21.438 -5.229 3.006 1.00 4.50 N ATOM 1206 CA GLY A 75 -22.715 -4.625 3.312 1.00 5.71 C ATOM 1207 C GLY A 75 -23.843 -5.638 3.360 1.00 6.36 C ATOM 1208 O GLY A 75 -23.688 -6.771 2.903 1.00 6.83 O ATOM 0 H GLY A 75 -20.873 -5.478 3.818 1.00 4.50 H new ATOM 0 HA2 GLY A 75 -22.650 -4.113 4.272 1.00 5.71 H new ATOM 0 HA3 GLY A 75 -22.943 -3.868 2.562 1.00 5.71 H new ATOM 1212 N GLY A 76 -24.981 -5.228 3.913 1.00 6.69 N ATOM 1213 CA GLY A 76 -26.133 -6.134 4.006 1.00 7.53 C ATOM 1214 C GLY A 76 -26.954 -5.894 5.258 1.00 7.98 C ATOM 1215 O GLY A 76 -27.555 -6.864 5.767 1.00 8.34 O ATOM 1216 OXT GLY A 76 -26.995 -4.739 5.728 1.00 8.24 O ATOM 0 H GLY A 76 -25.134 -4.296 4.297 1.00 6.69 H new ATOM 0 HA2 GLY A 76 -26.766 -6.004 3.128 1.00 7.53 H new ATOM 0 HA3 GLY A 76 -25.783 -7.166 3.996 1.00 7.53 H new TER 1220 GLY A 76