USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 440 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 23 TYR OH : rot -140:sc= 0.942 USER MOD Set 1.2: A 44 LYS NZ :NH3+ -174:sc= 1.19 (180deg=0) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -109:sc= 0.012 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -67:sc= -0.933 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.129 X(o=-0.13,f=0) USER MOD Single : A 16 GLN :FLIP amide:sc= 0 F(o=-0.81,f=0) USER MOD Single : A 20 THR OG1 : rot 27:sc= 0.334 USER MOD Single : A 22 LYS NZ :NH3+ -135:sc= -1.43! (180deg=-3.65!) USER MOD Single : A 27 SER OG : rot -83:sc= 0.482 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc=-0.00348 K(o=-0.0035,f=-0.73) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.282 USER MOD Single : A 43 ASN : amide:sc= -0.499 K(o=-0.5,f=-2.3) USER MOD Single : A 46 GLN : amide:sc= -0.0729 K(o=-0.073,f=-0.64) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.635 9.317 0.169 1.00 3.45 N ATOM 2 CA MET A 1 -13.954 9.491 -1.142 1.00 72.42 C ATOM 3 C MET A 1 -12.703 8.606 -1.222 1.00 3.11 C ATOM 4 O MET A 1 -11.993 8.441 -0.229 1.00 61.44 O ATOM 5 CB MET A 1 -13.581 10.966 -1.338 1.00 52.42 C ATOM 6 CG MET A 1 -12.990 11.300 -2.700 1.00 65.12 C ATOM 7 SD MET A 1 -12.657 13.065 -2.886 1.00 24.44 S ATOM 8 CE MET A 1 -12.036 13.113 -4.566 1.00 54.44 C ATOM 0 H1 MET A 1 -15.526 8.799 0.031 1.00 3.45 H new ATOM 0 H2 MET A 1 -14.019 8.780 0.812 1.00 3.45 H new ATOM 0 H3 MET A 1 -14.837 10.250 0.582 1.00 3.45 H new ATOM 0 HA MET A 1 -14.635 9.187 -1.937 1.00 72.42 H new ATOM 0 HB2 MET A 1 -14.472 11.575 -1.185 1.00 52.42 H new ATOM 0 HB3 MET A 1 -12.865 11.250 -0.567 1.00 52.42 H new ATOM 0 HG2 MET A 1 -12.065 10.741 -2.839 1.00 65.12 H new ATOM 0 HG3 MET A 1 -13.678 10.978 -3.482 1.00 65.12 H new ATOM 0 HE1 MET A 1 -11.785 14.140 -4.832 1.00 54.44 H new ATOM 0 HE2 MET A 1 -11.145 12.490 -4.642 1.00 54.44 H new ATOM 0 HE3 MET A 1 -12.800 12.739 -5.247 1.00 54.44 H new ATOM 20 N ALA A 2 -12.440 8.029 -2.395 1.00 53.35 N ATOM 21 CA ALA A 2 -11.283 7.146 -2.568 1.00 71.20 C ATOM 22 C ALA A 2 -10.764 7.142 -4.014 1.00 74.05 C ATOM 23 O ALA A 2 -11.522 7.355 -4.961 1.00 14.22 O ATOM 24 CB ALA A 2 -11.639 5.729 -2.133 1.00 11.22 C ATOM 0 H ALA A 2 -13.006 8.155 -3.234 1.00 53.35 H new ATOM 0 HA ALA A 2 -10.481 7.532 -1.939 1.00 71.20 H new ATOM 0 HB1 ALA A 2 -10.774 5.080 -2.265 1.00 11.22 H new ATOM 0 HB2 ALA A 2 -11.933 5.734 -1.083 1.00 11.22 H new ATOM 0 HB3 ALA A 2 -12.466 5.359 -2.739 1.00 11.22 H new ATOM 30 N SER A 3 -9.464 6.908 -4.167 1.00 64.43 N ATOM 31 CA SER A 3 -8.835 6.772 -5.489 1.00 55.11 C ATOM 32 C SER A 3 -8.119 5.419 -5.600 1.00 41.11 C ATOM 33 O SER A 3 -7.441 5.002 -4.664 1.00 50.24 O ATOM 34 CB SER A 3 -7.826 7.909 -5.739 1.00 61.11 C ATOM 35 OG SER A 3 -8.456 9.184 -5.732 1.00 75.44 O ATOM 0 H SER A 3 -8.815 6.807 -3.387 1.00 64.43 H new ATOM 0 HA SER A 3 -9.621 6.830 -6.242 1.00 55.11 H new ATOM 0 HB2 SER A 3 -7.051 7.882 -4.973 1.00 61.11 H new ATOM 0 HB3 SER A 3 -7.332 7.753 -6.698 1.00 61.11 H new ATOM 0 HG SER A 3 -7.786 9.881 -5.892 1.00 75.44 H new ATOM 41 N PRO A 4 -8.253 4.710 -6.740 1.00 20.33 N ATOM 42 CA PRO A 4 -7.600 3.402 -6.925 1.00 13.31 C ATOM 43 C PRO A 4 -6.070 3.530 -7.042 1.00 63.23 C ATOM 44 O PRO A 4 -5.559 4.133 -7.989 1.00 4.30 O ATOM 45 CB PRO A 4 -8.214 2.886 -8.235 1.00 73.13 C ATOM 46 CG PRO A 4 -8.602 4.120 -8.980 1.00 24.31 C ATOM 47 CD PRO A 4 -9.024 5.121 -7.933 1.00 13.30 C ATOM 0 HA PRO A 4 -7.759 2.733 -6.079 1.00 13.31 H new ATOM 0 HB2 PRO A 4 -7.498 2.290 -8.801 1.00 73.13 H new ATOM 0 HB3 PRO A 4 -9.078 2.250 -8.044 1.00 73.13 H new ATOM 0 HG2 PRO A 4 -7.767 4.499 -9.569 1.00 24.31 H new ATOM 0 HG3 PRO A 4 -9.416 3.916 -9.676 1.00 24.31 H new ATOM 0 HD2 PRO A 4 -8.787 6.142 -8.233 1.00 13.30 H new ATOM 0 HD3 PRO A 4 -10.098 5.084 -7.750 1.00 13.30 H new ATOM 55 N THR A 5 -5.344 2.958 -6.083 1.00 0.44 N ATOM 56 CA THR A 5 -3.876 3.079 -6.036 1.00 62.41 C ATOM 57 C THR A 5 -3.183 1.709 -6.030 1.00 45.33 C ATOM 58 O THR A 5 -3.594 0.796 -5.317 1.00 3.51 O ATOM 59 CB THR A 5 -3.420 3.879 -4.785 1.00 34.44 C ATOM 60 OG1 THR A 5 -3.985 5.201 -4.798 1.00 14.31 O ATOM 61 CG2 THR A 5 -1.897 3.979 -4.706 1.00 21.31 C ATOM 0 H THR A 5 -5.743 2.404 -5.325 1.00 0.44 H new ATOM 0 HA THR A 5 -3.584 3.613 -6.940 1.00 62.41 H new ATOM 0 HB THR A 5 -3.776 3.339 -3.908 1.00 34.44 H new ATOM 0 HG1 THR A 5 -3.603 5.713 -5.542 1.00 14.31 H new ATOM 0 HG21 THR A 5 -1.615 4.545 -3.818 1.00 21.31 H new ATOM 0 HG22 THR A 5 -1.469 2.978 -4.649 1.00 21.31 H new ATOM 0 HG23 THR A 5 -1.519 4.485 -5.594 1.00 21.31 H new ATOM 69 N VAL A 6 -2.126 1.571 -6.832 1.00 34.10 N ATOM 70 CA VAL A 6 -1.322 0.346 -6.862 1.00 63.22 C ATOM 71 C VAL A 6 0.055 0.563 -6.202 1.00 12.52 C ATOM 72 O VAL A 6 0.854 1.394 -6.638 1.00 10.31 O ATOM 73 CB VAL A 6 -1.137 -0.186 -8.312 1.00 1.34 C ATOM 74 CG1 VAL A 6 -0.490 0.865 -9.217 1.00 33.33 C ATOM 75 CG2 VAL A 6 -0.328 -1.485 -8.312 1.00 15.53 C ATOM 0 H VAL A 6 -1.805 2.296 -7.473 1.00 34.10 H new ATOM 0 HA VAL A 6 -1.869 -0.404 -6.290 1.00 63.22 H new ATOM 0 HB VAL A 6 -2.126 -0.400 -8.717 1.00 1.34 H new ATOM 0 HG11 VAL A 6 -0.376 0.459 -10.222 1.00 33.33 H new ATOM 0 HG12 VAL A 6 -1.122 1.752 -9.254 1.00 33.33 H new ATOM 0 HG13 VAL A 6 0.489 1.133 -8.821 1.00 33.33 H new ATOM 0 HG21 VAL A 6 -0.210 -1.840 -9.336 1.00 15.53 H new ATOM 0 HG22 VAL A 6 0.654 -1.302 -7.876 1.00 15.53 H new ATOM 0 HG23 VAL A 6 -0.851 -2.239 -7.724 1.00 15.53 H new ATOM 85 N ILE A 7 0.317 -0.180 -5.134 1.00 5.00 N ATOM 86 CA ILE A 7 1.584 -0.072 -4.406 1.00 2.12 C ATOM 87 C ILE A 7 2.627 -1.054 -4.960 1.00 12.30 C ATOM 88 O ILE A 7 2.527 -2.264 -4.756 1.00 13.10 O ATOM 89 CB ILE A 7 1.387 -0.346 -2.890 1.00 72.44 C ATOM 90 CG1 ILE A 7 0.285 0.561 -2.316 1.00 44.12 C ATOM 91 CG2 ILE A 7 2.700 -0.146 -2.128 1.00 74.22 C ATOM 92 CD1 ILE A 7 -0.014 0.309 -0.848 1.00 72.45 C ATOM 0 H ILE A 7 -0.331 -0.867 -4.748 1.00 5.00 H new ATOM 0 HA ILE A 7 1.942 0.948 -4.542 1.00 2.12 H new ATOM 0 HB ILE A 7 1.077 -1.384 -2.768 1.00 72.44 H new ATOM 0 HG12 ILE A 7 0.582 1.602 -2.443 1.00 44.12 H new ATOM 0 HG13 ILE A 7 -0.628 0.417 -2.893 1.00 44.12 H new ATOM 0 HG21 ILE A 7 2.539 -0.343 -1.068 1.00 74.22 H new ATOM 0 HG22 ILE A 7 3.453 -0.833 -2.515 1.00 74.22 H new ATOM 0 HG23 ILE A 7 3.044 0.880 -2.258 1.00 74.22 H new ATOM 0 HD11 ILE A 7 -0.801 0.986 -0.516 1.00 72.45 H new ATOM 0 HD12 ILE A 7 -0.342 -0.722 -0.715 1.00 72.45 H new ATOM 0 HD13 ILE A 7 0.886 0.482 -0.258 1.00 72.45 H new ATOM 104 N THR A 8 3.617 -0.532 -5.675 1.00 73.43 N ATOM 105 CA THR A 8 4.723 -1.359 -6.171 1.00 10.40 C ATOM 106 C THR A 8 5.785 -1.534 -5.080 1.00 14.43 C ATOM 107 O THR A 8 6.297 -0.553 -4.541 1.00 55.43 O ATOM 108 CB THR A 8 5.385 -0.739 -7.426 1.00 44.24 C ATOM 109 OG1 THR A 8 4.398 -0.503 -8.444 1.00 23.03 O ATOM 110 CG2 THR A 8 6.473 -1.652 -7.985 1.00 72.14 C ATOM 0 H THR A 8 3.681 0.455 -5.926 1.00 73.43 H new ATOM 0 HA THR A 8 4.305 -2.328 -6.444 1.00 10.40 H new ATOM 0 HB THR A 8 5.839 0.206 -7.127 1.00 44.24 H new ATOM 0 HG1 THR A 8 4.828 -0.109 -9.232 1.00 23.03 H new ATOM 0 HG21 THR A 8 6.919 -1.190 -8.865 1.00 72.14 H new ATOM 0 HG22 THR A 8 7.242 -1.808 -7.228 1.00 72.14 H new ATOM 0 HG23 THR A 8 6.036 -2.612 -8.261 1.00 72.14 H new ATOM 118 N LEU A 9 6.101 -2.782 -4.749 1.00 60.12 N ATOM 119 CA LEU A 9 7.046 -3.090 -3.669 1.00 42.54 C ATOM 120 C LEU A 9 8.464 -3.345 -4.199 1.00 21.41 C ATOM 121 O LEU A 9 8.659 -3.611 -5.386 1.00 23.25 O ATOM 122 CB LEU A 9 6.564 -4.315 -2.878 1.00 43.25 C ATOM 123 CG LEU A 9 5.147 -4.201 -2.292 1.00 65.12 C ATOM 124 CD1 LEU A 9 4.792 -5.451 -1.493 1.00 12.32 C ATOM 125 CD2 LEU A 9 5.016 -2.943 -1.435 1.00 31.54 C ATOM 0 H LEU A 9 5.716 -3.605 -5.214 1.00 60.12 H new ATOM 0 HA LEU A 9 7.085 -2.219 -3.015 1.00 42.54 H new ATOM 0 HB2 LEU A 9 6.600 -5.187 -3.532 1.00 43.25 H new ATOM 0 HB3 LEU A 9 7.263 -4.499 -2.062 1.00 43.25 H new ATOM 0 HG LEU A 9 4.440 -4.119 -3.117 1.00 65.12 H new ATOM 0 HD11 LEU A 9 3.785 -5.350 -1.087 1.00 12.32 H new ATOM 0 HD12 LEU A 9 4.834 -6.324 -2.145 1.00 12.32 H new ATOM 0 HD13 LEU A 9 5.502 -5.574 -0.675 1.00 12.32 H new ATOM 0 HD21 LEU A 9 4.006 -2.882 -1.030 1.00 31.54 H new ATOM 0 HD22 LEU A 9 5.733 -2.985 -0.615 1.00 31.54 H new ATOM 0 HD23 LEU A 9 5.215 -2.063 -2.047 1.00 31.54 H new ATOM 137 N ASN A 10 9.448 -3.265 -3.301 1.00 1.40 N ATOM 138 CA ASN A 10 10.854 -3.514 -3.650 1.00 74.45 C ATOM 139 C ASN A 10 11.042 -4.883 -4.326 1.00 12.05 C ATOM 140 O ASN A 10 11.716 -4.991 -5.348 1.00 33.53 O ATOM 141 CB ASN A 10 11.726 -3.421 -2.389 1.00 0.32 C ATOM 142 CG ASN A 10 13.153 -3.888 -2.630 1.00 55.51 C ATOM 143 OD1 ASN A 10 14.019 -3.117 -3.025 1.00 63.20 O ATOM 144 ND2 ASN A 10 13.411 -5.158 -2.386 1.00 72.25 N ATOM 0 H ASN A 10 9.299 -3.028 -2.320 1.00 1.40 H new ATOM 0 HA ASN A 10 11.162 -2.751 -4.365 1.00 74.45 H new ATOM 0 HB2 ASN A 10 11.740 -2.390 -2.036 1.00 0.32 H new ATOM 0 HB3 ASN A 10 11.279 -4.023 -1.597 1.00 0.32 H new ATOM 0 HD21 ASN A 10 14.353 -5.523 -2.525 1.00 72.25 H new ATOM 0 HD22 ASN A 10 12.668 -5.775 -2.058 1.00 72.25 H new ATOM 151 N ASP A 11 10.421 -5.917 -3.765 1.00 1.40 N ATOM 152 CA ASP A 11 10.548 -7.283 -4.293 1.00 32.45 C ATOM 153 C ASP A 11 9.733 -7.503 -5.583 1.00 23.24 C ATOM 154 O ASP A 11 9.652 -8.623 -6.087 1.00 34.15 O ATOM 155 CB ASP A 11 10.136 -8.295 -3.222 1.00 23.40 C ATOM 156 CG ASP A 11 11.126 -8.340 -2.071 1.00 71.41 C ATOM 157 OD1 ASP A 11 11.120 -7.414 -1.235 1.00 10.11 O ATOM 158 OD2 ASP A 11 11.909 -9.305 -1.989 1.00 3.03 O ATOM 0 H ASP A 11 9.822 -5.840 -2.943 1.00 1.40 H new ATOM 0 HA ASP A 11 11.595 -7.431 -4.556 1.00 32.45 H new ATOM 0 HB2 ASP A 11 9.148 -8.037 -2.841 1.00 23.40 H new ATOM 0 HB3 ASP A 11 10.056 -9.285 -3.670 1.00 23.40 H new ATOM 163 N GLY A 12 9.128 -6.440 -6.111 1.00 61.14 N ATOM 164 CA GLY A 12 8.433 -6.527 -7.395 1.00 71.43 C ATOM 165 C GLY A 12 6.917 -6.678 -7.278 1.00 14.51 C ATOM 166 O GLY A 12 6.188 -6.386 -8.230 1.00 64.14 O ATOM 0 H GLY A 12 9.104 -5.518 -5.676 1.00 61.14 H new ATOM 0 HA2 GLY A 12 8.654 -5.632 -7.976 1.00 71.43 H new ATOM 0 HA3 GLY A 12 8.829 -7.375 -7.953 1.00 71.43 H new ATOM 170 N ARG A 13 6.435 -7.136 -6.125 1.00 63.04 N ATOM 171 CA ARG A 13 4.995 -7.340 -5.915 1.00 24.03 C ATOM 172 C ARG A 13 4.214 -6.018 -6.005 1.00 0.21 C ATOM 173 O ARG A 13 4.635 -5.001 -5.460 1.00 44.20 O ATOM 174 CB ARG A 13 4.730 -7.995 -4.550 1.00 44.31 C ATOM 175 CG ARG A 13 3.243 -8.177 -4.247 1.00 2.54 C ATOM 176 CD ARG A 13 2.986 -8.760 -2.861 1.00 13.23 C ATOM 177 NE ARG A 13 1.553 -8.829 -2.566 1.00 20.53 N ATOM 178 CZ ARG A 13 1.037 -9.435 -1.533 1.00 60.34 C ATOM 179 NH1 ARG A 13 1.788 -10.061 -0.679 1.00 1.02 N ATOM 180 NH2 ARG A 13 -0.245 -9.424 -1.363 1.00 44.41 N ATOM 0 H ARG A 13 7.015 -7.374 -5.321 1.00 63.04 H new ATOM 0 HA ARG A 13 4.648 -8.002 -6.709 1.00 24.03 H new ATOM 0 HB2 ARG A 13 5.222 -8.967 -4.519 1.00 44.31 H new ATOM 0 HB3 ARG A 13 5.181 -7.385 -3.768 1.00 44.31 H new ATOM 0 HG2 ARG A 13 2.740 -7.213 -4.329 1.00 2.54 H new ATOM 0 HG3 ARG A 13 2.802 -8.832 -4.998 1.00 2.54 H new ATOM 0 HD2 ARG A 13 3.420 -9.758 -2.798 1.00 13.23 H new ATOM 0 HD3 ARG A 13 3.484 -8.148 -2.109 1.00 13.23 H new ATOM 0 HE ARG A 13 0.913 -8.370 -3.215 1.00 20.53 H new ATOM 0 HH11 ARG A 13 2.799 -10.084 -0.810 1.00 1.02 H new ATOM 0 HH12 ARG A 13 1.367 -10.529 0.123 1.00 1.02 H new ATOM 0 HH21 ARG A 13 -0.844 -8.944 -2.034 1.00 44.41 H new ATOM 0 HH22 ARG A 13 -0.657 -9.896 -0.558 1.00 44.41 H new ATOM 194 N GLU A 14 3.078 -6.041 -6.696 1.00 72.20 N ATOM 195 CA GLU A 14 2.186 -4.879 -6.761 1.00 50.41 C ATOM 196 C GLU A 14 0.891 -5.153 -5.989 1.00 64.42 C ATOM 197 O GLU A 14 0.243 -6.177 -6.193 1.00 64.45 O ATOM 198 CB GLU A 14 1.849 -4.539 -8.217 1.00 74.15 C ATOM 199 CG GLU A 14 3.061 -4.209 -9.079 1.00 41.42 C ATOM 200 CD GLU A 14 2.673 -3.861 -10.506 1.00 40.24 C ATOM 201 OE1 GLU A 14 2.106 -4.731 -11.201 1.00 12.45 O ATOM 202 OE2 GLU A 14 2.941 -2.724 -10.945 1.00 72.23 O ATOM 0 H GLU A 14 2.750 -6.851 -7.221 1.00 72.20 H new ATOM 0 HA GLU A 14 2.702 -4.033 -6.307 1.00 50.41 H new ATOM 0 HB2 GLU A 14 1.320 -5.382 -8.662 1.00 74.15 H new ATOM 0 HB3 GLU A 14 1.165 -3.690 -8.231 1.00 74.15 H new ATOM 0 HG2 GLU A 14 3.602 -3.372 -8.637 1.00 41.42 H new ATOM 0 HG3 GLU A 14 3.742 -5.060 -9.087 1.00 41.42 H new ATOM 209 N ILE A 15 0.513 -4.239 -5.105 1.00 32.22 N ATOM 210 CA ILE A 15 -0.724 -4.386 -4.333 1.00 52.42 C ATOM 211 C ILE A 15 -1.752 -3.313 -4.722 1.00 44.54 C ATOM 212 O ILE A 15 -1.566 -2.126 -4.455 1.00 65.31 O ATOM 213 CB ILE A 15 -0.446 -4.316 -2.810 1.00 53.34 C ATOM 214 CG1 ILE A 15 0.699 -5.271 -2.421 1.00 13.23 C ATOM 215 CG2 ILE A 15 -1.713 -4.654 -2.029 1.00 51.31 C ATOM 216 CD1 ILE A 15 1.038 -5.257 -0.941 1.00 25.12 C ATOM 0 H ILE A 15 1.040 -3.389 -4.902 1.00 32.22 H new ATOM 0 HA ILE A 15 -1.136 -5.367 -4.569 1.00 52.42 H new ATOM 0 HB ILE A 15 -0.141 -3.300 -2.559 1.00 53.34 H new ATOM 0 HG12 ILE A 15 0.427 -6.286 -2.711 1.00 13.23 H new ATOM 0 HG13 ILE A 15 1.590 -5.005 -2.990 1.00 13.23 H new ATOM 0 HG21 ILE A 15 -1.506 -4.602 -0.960 1.00 51.31 H new ATOM 0 HG22 ILE A 15 -2.498 -3.941 -2.282 1.00 51.31 H new ATOM 0 HG23 ILE A 15 -2.041 -5.661 -2.286 1.00 51.31 H new ATOM 0 HD11 ILE A 15 1.853 -5.955 -0.748 1.00 25.12 H new ATOM 0 HD12 ILE A 15 1.343 -4.253 -0.647 1.00 25.12 H new ATOM 0 HD13 ILE A 15 0.162 -5.554 -0.364 1.00 25.12 H new ATOM 228 N GLN A 16 -2.838 -3.740 -5.352 1.00 64.12 N ATOM 229 CA GLN A 16 -3.859 -2.821 -5.856 1.00 51.01 C ATOM 230 C GLN A 16 -4.978 -2.607 -4.822 1.00 20.44 C ATOM 231 O GLN A 16 -5.679 -3.551 -4.442 1.00 71.25 O ATOM 232 CB GLN A 16 -4.434 -3.371 -7.168 1.00 3.21 C ATOM 233 CG GLN A 16 -3.386 -3.549 -8.264 1.00 60.32 C ATOM 234 CD GLN A 16 -3.928 -4.267 -9.486 1.00 14.55 C ATOM 235 OE1 GLN A 16 -4.470 -3.518 -10.422 1.00 14.24 O flip ATOM 236 NE2 GLN A 16 -3.858 -5.487 -9.589 1.00 32.03 N flip ATOM 0 H GLN A 16 -3.039 -4.724 -5.529 1.00 64.12 H new ATOM 0 HA GLN A 16 -3.396 -1.851 -6.041 1.00 51.01 H new ATOM 0 HB2 GLN A 16 -4.911 -4.332 -6.972 1.00 3.21 H new ATOM 0 HB3 GLN A 16 -5.212 -2.696 -7.526 1.00 3.21 H new ATOM 0 HG2 GLN A 16 -3.008 -2.571 -8.561 1.00 60.32 H new ATOM 0 HG3 GLN A 16 -2.541 -4.109 -7.864 1.00 60.32 H new ATOM 0 HE21 GLN A 16 -3.431 -6.038 -8.844 1.00 32.03 H new ATOM 0 HE22 GLN A 16 -4.227 -5.951 -10.419 1.00 32.03 H new ATOM 245 N ALA A 17 -5.135 -1.365 -4.371 1.00 40.13 N ATOM 246 CA ALA A 17 -6.135 -1.017 -3.357 1.00 44.31 C ATOM 247 C ALA A 17 -7.261 -0.136 -3.929 1.00 50.35 C ATOM 248 O ALA A 17 -7.103 0.505 -4.971 1.00 13.33 O ATOM 249 CB ALA A 17 -5.461 -0.315 -2.182 1.00 62.14 C ATOM 0 H ALA A 17 -4.578 -0.574 -4.694 1.00 40.13 H new ATOM 0 HA ALA A 17 -6.593 -1.945 -3.015 1.00 44.31 H new ATOM 0 HB1 ALA A 17 -6.210 -0.059 -1.433 1.00 62.14 H new ATOM 0 HB2 ALA A 17 -4.717 -0.978 -1.740 1.00 62.14 H new ATOM 0 HB3 ALA A 17 -4.974 0.595 -2.533 1.00 62.14 H new ATOM 255 N VAL A 18 -8.396 -0.114 -3.231 1.00 2.13 N ATOM 256 CA VAL A 18 -9.551 0.704 -3.626 1.00 73.34 C ATOM 257 C VAL A 18 -9.429 2.147 -3.107 1.00 44.22 C ATOM 258 O VAL A 18 -10.156 3.041 -3.548 1.00 2.15 O ATOM 259 CB VAL A 18 -10.881 0.093 -3.107 1.00 25.10 C ATOM 260 CG1 VAL A 18 -11.115 -1.295 -3.701 1.00 3.12 C ATOM 261 CG2 VAL A 18 -10.901 0.037 -1.578 1.00 0.00 C ATOM 0 H VAL A 18 -8.544 -0.658 -2.381 1.00 2.13 H new ATOM 0 HA VAL A 18 -9.561 0.718 -4.716 1.00 73.34 H new ATOM 0 HB VAL A 18 -11.694 0.743 -3.432 1.00 25.10 H new ATOM 0 HG11 VAL A 18 -12.053 -1.700 -3.321 1.00 3.12 H new ATOM 0 HG12 VAL A 18 -11.165 -1.222 -4.787 1.00 3.12 H new ATOM 0 HG13 VAL A 18 -10.294 -1.955 -3.419 1.00 3.12 H new ATOM 0 HG21 VAL A 18 -11.844 -0.395 -1.242 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.074 -0.579 -1.226 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.800 1.045 -1.176 1.00 0.00 H new ATOM 271 N ASP A 19 -8.518 2.359 -2.160 1.00 53.52 N ATOM 272 CA ASP A 19 -8.276 3.687 -1.590 1.00 5.32 C ATOM 273 C ASP A 19 -6.771 4.002 -1.524 1.00 75.43 C ATOM 274 O ASP A 19 -5.929 3.108 -1.640 1.00 73.04 O ATOM 275 CB ASP A 19 -8.906 3.787 -0.192 1.00 44.33 C ATOM 276 CG ASP A 19 -8.329 2.784 0.802 1.00 2.24 C ATOM 277 OD1 ASP A 19 -8.592 1.572 0.651 1.00 5.03 O ATOM 278 OD2 ASP A 19 -7.627 3.206 1.750 1.00 54.30 O ATOM 0 H ASP A 19 -7.930 1.624 -1.767 1.00 53.52 H new ATOM 0 HA ASP A 19 -8.743 4.425 -2.243 1.00 5.32 H new ATOM 0 HB2 ASP A 19 -8.760 4.796 0.194 1.00 44.33 H new ATOM 0 HB3 ASP A 19 -9.982 3.630 -0.273 1.00 44.33 H new ATOM 283 N THR A 20 -6.441 5.277 -1.333 1.00 11.05 N ATOM 284 CA THR A 20 -5.042 5.704 -1.226 1.00 2.41 C ATOM 285 C THR A 20 -4.490 5.423 0.180 1.00 73.13 C ATOM 286 O THR A 20 -4.995 5.958 1.171 1.00 31.11 O ATOM 287 CB THR A 20 -4.868 7.211 -1.552 1.00 45.33 C ATOM 288 OG1 THR A 20 -5.678 8.018 -0.680 1.00 23.13 O ATOM 289 CG2 THR A 20 -5.238 7.510 -3.001 1.00 63.13 C ATOM 0 H THR A 20 -7.120 6.034 -1.249 1.00 11.05 H new ATOM 0 HA THR A 20 -4.481 5.126 -1.961 1.00 2.41 H new ATOM 0 HB THR A 20 -3.817 7.456 -1.399 1.00 45.33 H new ATOM 0 HG1 THR A 20 -5.823 7.543 0.165 1.00 23.13 H new ATOM 0 HG21 THR A 20 -5.106 8.574 -3.198 1.00 63.13 H new ATOM 0 HG22 THR A 20 -4.595 6.935 -3.667 1.00 63.13 H new ATOM 0 HG23 THR A 20 -6.278 7.236 -3.175 1.00 63.13 H new ATOM 297 N PRO A 21 -3.439 4.580 0.284 1.00 64.21 N ATOM 298 CA PRO A 21 -2.883 4.130 1.578 1.00 72.42 C ATOM 299 C PRO A 21 -2.534 5.282 2.537 1.00 51.43 C ATOM 300 O PRO A 21 -1.759 6.178 2.197 1.00 75.32 O ATOM 301 CB PRO A 21 -1.610 3.351 1.177 1.00 64.44 C ATOM 302 CG PRO A 21 -1.351 3.727 -0.248 1.00 33.14 C ATOM 303 CD PRO A 21 -2.701 3.993 -0.847 1.00 1.35 C ATOM 0 HA PRO A 21 -3.612 3.537 2.131 1.00 72.42 H new ATOM 0 HB2 PRO A 21 -0.767 3.619 1.814 1.00 64.44 H new ATOM 0 HB3 PRO A 21 -1.758 2.276 1.280 1.00 64.44 H new ATOM 0 HG2 PRO A 21 -0.714 4.609 -0.311 1.00 33.14 H new ATOM 0 HG3 PRO A 21 -0.838 2.924 -0.778 1.00 33.14 H new ATOM 0 HD2 PRO A 21 -2.642 4.678 -1.693 1.00 1.35 H new ATOM 0 HD3 PRO A 21 -3.172 3.079 -1.209 1.00 1.35 H new ATOM 311 N LYS A 22 -3.118 5.252 3.736 1.00 34.54 N ATOM 312 CA LYS A 22 -2.842 6.263 4.763 1.00 34.43 C ATOM 313 C LYS A 22 -1.623 5.864 5.605 1.00 61.40 C ATOM 314 O LYS A 22 -1.596 4.789 6.201 1.00 60.51 O ATOM 315 CB LYS A 22 -4.072 6.450 5.667 1.00 64.31 C ATOM 316 CG LYS A 22 -3.917 7.565 6.699 1.00 71.52 C ATOM 317 CD LYS A 22 -5.197 7.788 7.514 1.00 14.42 C ATOM 318 CE LYS A 22 -5.410 6.732 8.600 1.00 60.32 C ATOM 319 NZ LYS A 22 -5.586 5.360 8.052 1.00 62.12 N ATOM 0 H LYS A 22 -3.787 4.537 4.022 1.00 34.54 H new ATOM 0 HA LYS A 22 -2.621 7.207 4.265 1.00 34.43 H new ATOM 0 HB2 LYS A 22 -4.940 6.664 5.043 1.00 64.31 H new ATOM 0 HB3 LYS A 22 -4.275 5.513 6.186 1.00 64.31 H new ATOM 0 HG2 LYS A 22 -3.097 7.320 7.374 1.00 71.52 H new ATOM 0 HG3 LYS A 22 -3.646 8.491 6.192 1.00 71.52 H new ATOM 0 HD2 LYS A 22 -5.158 8.774 7.977 1.00 14.42 H new ATOM 0 HD3 LYS A 22 -6.054 7.786 6.841 1.00 14.42 H new ATOM 0 HE2 LYS A 22 -4.557 6.739 9.278 1.00 60.32 H new ATOM 0 HE3 LYS A 22 -6.288 6.997 9.189 1.00 60.32 H new ATOM 0 HZ1 LYS A 22 -6.382 4.894 8.532 1.00 62.12 H new ATOM 0 HZ2 LYS A 22 -5.782 5.416 7.032 1.00 62.12 H new ATOM 0 HZ3 LYS A 22 -4.717 4.810 8.208 1.00 62.12 H new ATOM 333 N TYR A 23 -0.618 6.735 5.647 1.00 73.43 N ATOM 334 CA TYR A 23 0.639 6.449 6.350 1.00 51.23 C ATOM 335 C TYR A 23 0.598 6.907 7.817 1.00 5.32 C ATOM 336 O TYR A 23 0.206 8.036 8.119 1.00 43.03 O ATOM 337 CB TYR A 23 1.803 7.139 5.622 1.00 34.52 C ATOM 338 CG TYR A 23 3.148 7.013 6.324 1.00 41.30 C ATOM 339 CD1 TYR A 23 3.788 5.782 6.437 1.00 64.11 C ATOM 340 CD2 TYR A 23 3.782 8.129 6.864 1.00 33.11 C ATOM 341 CE1 TYR A 23 5.013 5.668 7.066 1.00 33.24 C ATOM 342 CE2 TYR A 23 5.007 8.020 7.494 1.00 72.53 C ATOM 343 CZ TYR A 23 5.619 6.787 7.592 1.00 14.51 C ATOM 344 OH TYR A 23 6.842 6.674 8.217 1.00 74.53 O ATOM 0 H TYR A 23 -0.646 7.652 5.201 1.00 73.43 H new ATOM 0 HA TYR A 23 0.783 5.369 6.348 1.00 51.23 H new ATOM 0 HB2 TYR A 23 1.889 6.718 4.620 1.00 34.52 H new ATOM 0 HB3 TYR A 23 1.566 8.196 5.504 1.00 34.52 H new ATOM 0 HD1 TYR A 23 3.319 4.900 6.026 1.00 64.11 H new ATOM 0 HD2 TYR A 23 3.308 9.097 6.789 1.00 33.11 H new ATOM 0 HE1 TYR A 23 5.494 4.704 7.145 1.00 33.24 H new ATOM 0 HE2 TYR A 23 5.484 8.896 7.908 1.00 72.53 H new ATOM 0 HH TYR A 23 6.858 7.249 9.011 1.00 74.53 H new ATOM 354 N ASP A 24 1.006 6.022 8.724 1.00 64.34 N ATOM 355 CA ASP A 24 1.165 6.381 10.136 1.00 41.33 C ATOM 356 C ASP A 24 2.645 6.653 10.450 1.00 22.04 C ATOM 357 O ASP A 24 3.486 5.759 10.356 1.00 55.01 O ATOM 358 CB ASP A 24 0.626 5.267 11.039 1.00 2.53 C ATOM 359 CG ASP A 24 0.632 5.669 12.505 1.00 1.32 C ATOM 360 OD1 ASP A 24 -0.182 6.533 12.891 1.00 71.41 O ATOM 361 OD2 ASP A 24 1.456 5.139 13.277 1.00 40.40 O ATOM 0 H ASP A 24 1.233 5.051 8.509 1.00 64.34 H new ATOM 0 HA ASP A 24 0.592 7.288 10.330 1.00 41.33 H new ATOM 0 HB2 ASP A 24 -0.390 5.015 10.736 1.00 2.53 H new ATOM 0 HB3 ASP A 24 1.230 4.369 10.907 1.00 2.53 H new ATOM 366 N GLU A 25 2.949 7.890 10.828 1.00 32.24 N ATOM 367 CA GLU A 25 4.328 8.326 11.069 1.00 64.42 C ATOM 368 C GLU A 25 4.970 7.602 12.266 1.00 60.52 C ATOM 369 O GLU A 25 6.178 7.364 12.286 1.00 24.21 O ATOM 370 CB GLU A 25 4.349 9.841 11.308 1.00 55.22 C ATOM 371 CG GLU A 25 5.744 10.424 11.503 1.00 73.43 C ATOM 372 CD GLU A 25 5.709 11.893 11.882 1.00 54.33 C ATOM 373 OE1 GLU A 25 5.701 12.748 10.973 1.00 41.43 O ATOM 374 OE2 GLU A 25 5.681 12.199 13.092 1.00 10.22 O ATOM 0 H GLU A 25 2.252 8.620 10.977 1.00 32.24 H new ATOM 0 HA GLU A 25 4.914 8.073 10.185 1.00 64.42 H new ATOM 0 HB2 GLU A 25 3.875 10.338 10.461 1.00 55.22 H new ATOM 0 HB3 GLU A 25 3.747 10.067 12.188 1.00 55.22 H new ATOM 0 HG2 GLU A 25 6.264 9.863 12.280 1.00 73.43 H new ATOM 0 HG3 GLU A 25 6.318 10.302 10.584 1.00 73.43 H new ATOM 381 N GLU A 26 4.156 7.259 13.261 1.00 34.30 N ATOM 382 CA GLU A 26 4.654 6.623 14.487 1.00 22.25 C ATOM 383 C GLU A 26 5.080 5.163 14.246 1.00 24.45 C ATOM 384 O GLU A 26 6.179 4.754 14.629 1.00 32.23 O ATOM 385 CB GLU A 26 3.573 6.671 15.577 1.00 55.14 C ATOM 386 CG GLU A 26 3.033 8.070 15.859 1.00 50.24 C ATOM 387 CD GLU A 26 1.936 8.070 16.911 1.00 45.43 C ATOM 388 OE1 GLU A 26 2.258 8.162 18.112 1.00 63.34 O ATOM 389 OE2 GLU A 26 0.745 7.961 16.543 1.00 11.33 O ATOM 0 H GLU A 26 3.147 7.409 13.246 1.00 34.30 H new ATOM 0 HA GLU A 26 5.534 7.179 14.811 1.00 22.25 H new ATOM 0 HB2 GLU A 26 2.745 6.027 15.281 1.00 55.14 H new ATOM 0 HB3 GLU A 26 3.984 6.259 16.499 1.00 55.14 H new ATOM 0 HG2 GLU A 26 3.850 8.711 16.191 1.00 50.24 H new ATOM 0 HG3 GLU A 26 2.646 8.499 14.935 1.00 50.24 H new ATOM 396 N SER A 27 4.205 4.384 13.614 1.00 63.25 N ATOM 397 CA SER A 27 4.449 2.946 13.402 1.00 75.25 C ATOM 398 C SER A 27 5.189 2.668 12.086 1.00 43.15 C ATOM 399 O SER A 27 5.901 1.669 11.965 1.00 35.52 O ATOM 400 CB SER A 27 3.124 2.176 13.403 1.00 13.43 C ATOM 401 OG SER A 27 2.297 2.576 12.319 1.00 24.33 O ATOM 0 H SER A 27 3.318 4.718 13.237 1.00 63.25 H new ATOM 0 HA SER A 27 5.081 2.609 14.224 1.00 75.25 H new ATOM 0 HB2 SER A 27 3.322 1.106 13.337 1.00 13.43 H new ATOM 0 HB3 SER A 27 2.602 2.346 14.345 1.00 13.43 H new ATOM 0 HG SER A 27 1.810 3.391 12.562 1.00 24.33 H new ATOM 407 N GLY A 28 5.015 3.545 11.101 1.00 33.54 N ATOM 408 CA GLY A 28 5.677 3.370 9.810 1.00 35.21 C ATOM 409 C GLY A 28 4.901 2.477 8.841 1.00 62.33 C ATOM 410 O GLY A 28 5.426 2.079 7.801 1.00 72.43 O ATOM 0 H GLY A 28 4.428 4.376 11.169 1.00 33.54 H new ATOM 0 HA2 GLY A 28 5.825 4.348 9.351 1.00 35.21 H new ATOM 0 HA3 GLY A 28 6.666 2.942 9.973 1.00 35.21 H new ATOM 414 N PHE A 29 3.655 2.156 9.181 1.00 41.53 N ATOM 415 CA PHE A 29 2.823 1.287 8.340 1.00 2.15 C ATOM 416 C PHE A 29 1.824 2.083 7.479 1.00 50.24 C ATOM 417 O PHE A 29 1.359 3.159 7.863 1.00 72.12 O ATOM 418 CB PHE A 29 2.065 0.277 9.214 1.00 65.11 C ATOM 419 CG PHE A 29 2.957 -0.749 9.872 1.00 73.40 C ATOM 420 CD1 PHE A 29 3.394 -1.859 9.163 1.00 71.22 C ATOM 421 CD2 PHE A 29 3.360 -0.604 11.191 1.00 3.11 C ATOM 422 CE1 PHE A 29 4.212 -2.802 9.758 1.00 3.24 C ATOM 423 CE2 PHE A 29 4.177 -1.544 11.790 1.00 62.50 C ATOM 424 CZ PHE A 29 4.604 -2.644 11.072 1.00 51.15 C ATOM 0 H PHE A 29 3.196 2.482 10.031 1.00 41.53 H new ATOM 0 HA PHE A 29 3.494 0.761 7.660 1.00 2.15 H new ATOM 0 HB2 PHE A 29 1.518 0.818 9.986 1.00 65.11 H new ATOM 0 HB3 PHE A 29 1.326 -0.238 8.600 1.00 65.11 H new ATOM 0 HD1 PHE A 29 3.092 -1.988 8.134 1.00 71.22 H new ATOM 0 HD2 PHE A 29 3.031 0.255 11.757 1.00 3.11 H new ATOM 0 HE1 PHE A 29 4.544 -3.662 9.195 1.00 3.24 H new ATOM 0 HE2 PHE A 29 4.481 -1.419 12.819 1.00 62.50 H new ATOM 0 HZ PHE A 29 5.243 -3.379 11.538 1.00 51.15 H new ATOM 434 N TYR A 30 1.511 1.535 6.305 1.00 33.24 N ATOM 435 CA TYR A 30 0.486 2.096 5.414 1.00 21.33 C ATOM 436 C TYR A 30 -0.823 1.295 5.516 1.00 24.34 C ATOM 437 O TYR A 30 -0.818 0.068 5.395 1.00 32.22 O ATOM 438 CB TYR A 30 0.972 2.086 3.954 1.00 63.25 C ATOM 439 CG TYR A 30 2.087 3.075 3.652 1.00 74.31 C ATOM 440 CD1 TYR A 30 3.415 2.772 3.935 1.00 14.22 C ATOM 441 CD2 TYR A 30 1.809 4.312 3.072 1.00 5.55 C ATOM 442 CE1 TYR A 30 4.428 3.669 3.654 1.00 63.21 C ATOM 443 CE2 TYR A 30 2.819 5.210 2.788 1.00 65.12 C ATOM 444 CZ TYR A 30 4.125 4.885 3.080 1.00 70.10 C ATOM 445 OH TYR A 30 5.130 5.781 2.799 1.00 1.50 O ATOM 0 H TYR A 30 1.957 0.692 5.942 1.00 33.24 H new ATOM 0 HA TYR A 30 0.302 3.124 5.726 1.00 21.33 H new ATOM 0 HB2 TYR A 30 1.317 1.082 3.707 1.00 63.25 H new ATOM 0 HB3 TYR A 30 0.126 2.302 3.302 1.00 63.25 H new ATOM 0 HD1 TYR A 30 3.658 1.819 4.382 1.00 14.22 H new ATOM 0 HD2 TYR A 30 0.787 4.572 2.841 1.00 5.55 H new ATOM 0 HE1 TYR A 30 5.453 3.418 3.883 1.00 63.21 H new ATOM 0 HE2 TYR A 30 2.585 6.164 2.338 1.00 65.12 H new ATOM 0 HH TYR A 30 4.746 6.588 2.396 1.00 1.50 H new ATOM 455 N GLU A 31 -1.934 1.994 5.737 1.00 72.10 N ATOM 456 CA GLU A 31 -3.257 1.359 5.815 1.00 42.12 C ATOM 457 C GLU A 31 -4.027 1.520 4.495 1.00 1.20 C ATOM 458 O GLU A 31 -4.221 2.635 4.013 1.00 30.53 O ATOM 459 CB GLU A 31 -4.071 1.972 6.960 1.00 2.32 C ATOM 460 CG GLU A 31 -3.403 1.855 8.327 1.00 52.30 C ATOM 461 CD GLU A 31 -4.241 2.464 9.437 1.00 42.21 C ATOM 462 OE1 GLU A 31 -4.232 3.703 9.580 1.00 25.50 O ATOM 463 OE2 GLU A 31 -4.934 1.710 10.151 1.00 4.45 O ATOM 0 H GLU A 31 -1.949 3.006 5.866 1.00 72.10 H new ATOM 0 HA GLU A 31 -3.107 0.296 6.002 1.00 42.12 H new ATOM 0 HB2 GLU A 31 -4.249 3.025 6.743 1.00 2.32 H new ATOM 0 HB3 GLU A 31 -5.046 1.486 7.000 1.00 2.32 H new ATOM 0 HG2 GLU A 31 -3.220 0.804 8.549 1.00 52.30 H new ATOM 0 HG3 GLU A 31 -2.432 2.349 8.297 1.00 52.30 H new ATOM 470 N PHE A 32 -4.463 0.400 3.922 1.00 11.41 N ATOM 471 CA PHE A 32 -5.188 0.408 2.644 1.00 14.12 C ATOM 472 C PHE A 32 -6.048 -0.857 2.478 1.00 55.11 C ATOM 473 O PHE A 32 -5.724 -1.918 3.020 1.00 22.02 O ATOM 474 CB PHE A 32 -4.192 0.507 1.481 1.00 10.02 C ATOM 475 CG PHE A 32 -3.173 -0.607 1.478 1.00 31.25 C ATOM 476 CD1 PHE A 32 -2.056 -0.546 2.299 1.00 32.31 C ATOM 477 CD2 PHE A 32 -3.347 -1.723 0.676 1.00 40.21 C ATOM 478 CE1 PHE A 32 -1.132 -1.571 2.314 1.00 34.33 C ATOM 479 CE2 PHE A 32 -2.424 -2.749 0.687 1.00 41.14 C ATOM 480 CZ PHE A 32 -1.316 -2.674 1.508 1.00 72.54 C ATOM 0 H PHE A 32 -4.328 -0.529 4.320 1.00 11.41 H new ATOM 0 HA PHE A 32 -5.850 1.274 2.640 1.00 14.12 H new ATOM 0 HB2 PHE A 32 -4.740 0.493 0.539 1.00 10.02 H new ATOM 0 HB3 PHE A 32 -3.674 1.465 1.534 1.00 10.02 H new ATOM 0 HD1 PHE A 32 -1.908 0.315 2.934 1.00 32.31 H new ATOM 0 HD2 PHE A 32 -4.214 -1.791 0.035 1.00 40.21 H new ATOM 0 HE1 PHE A 32 -0.266 -1.509 2.956 1.00 34.33 H new ATOM 0 HE2 PHE A 32 -2.568 -3.611 0.053 1.00 41.14 H new ATOM 0 HZ PHE A 32 -0.595 -3.478 1.519 1.00 72.54 H new ATOM 490 N LYS A 33 -7.139 -0.741 1.726 1.00 43.25 N ATOM 491 CA LYS A 33 -8.023 -1.879 1.452 1.00 45.15 C ATOM 492 C LYS A 33 -7.854 -2.368 0.005 1.00 33.24 C ATOM 493 O LYS A 33 -8.161 -1.645 -0.937 1.00 54.41 O ATOM 494 CB LYS A 33 -9.484 -1.475 1.705 1.00 5.13 C ATOM 495 CG LYS A 33 -10.489 -2.611 1.526 1.00 32.13 C ATOM 496 CD LYS A 33 -11.934 -2.127 1.663 1.00 25.51 C ATOM 497 CE LYS A 33 -12.198 -1.474 3.019 1.00 10.34 C ATOM 498 NZ LYS A 33 -13.598 -0.991 3.142 1.00 34.53 N ATOM 0 H LYS A 33 -7.436 0.133 1.292 1.00 43.25 H new ATOM 0 HA LYS A 33 -7.753 -2.696 2.121 1.00 45.15 H new ATOM 0 HB2 LYS A 33 -9.571 -1.085 2.719 1.00 5.13 H new ATOM 0 HB3 LYS A 33 -9.747 -0.663 1.028 1.00 5.13 H new ATOM 0 HG2 LYS A 33 -10.351 -3.066 0.545 1.00 32.13 H new ATOM 0 HG3 LYS A 33 -10.295 -3.386 2.267 1.00 32.13 H new ATOM 0 HD2 LYS A 33 -12.153 -1.413 0.869 1.00 25.51 H new ATOM 0 HD3 LYS A 33 -12.612 -2.970 1.529 1.00 25.51 H new ATOM 0 HE2 LYS A 33 -11.991 -2.191 3.813 1.00 10.34 H new ATOM 0 HE3 LYS A 33 -11.513 -0.638 3.158 1.00 10.34 H new ATOM 0 HZ1 LYS A 33 -13.734 -0.555 4.076 1.00 34.53 H new ATOM 0 HZ2 LYS A 33 -13.789 -0.287 2.401 1.00 34.53 H new ATOM 0 HZ3 LYS A 33 -14.252 -1.792 3.035 1.00 34.53 H new ATOM 512 N GLN A 34 -7.365 -3.595 -0.167 1.00 71.30 N ATOM 513 CA GLN A 34 -7.163 -4.170 -1.509 1.00 13.42 C ATOM 514 C GLN A 34 -8.482 -4.268 -2.295 1.00 40.15 C ATOM 515 O GLN A 34 -9.565 -4.289 -1.707 1.00 52.13 O ATOM 516 CB GLN A 34 -6.532 -5.563 -1.399 1.00 53.23 C ATOM 517 CG GLN A 34 -5.136 -5.567 -0.784 1.00 65.03 C ATOM 518 CD GLN A 34 -4.550 -6.964 -0.678 1.00 74.40 C ATOM 519 OE1 GLN A 34 -3.887 -7.449 -1.593 1.00 32.32 O ATOM 520 NE2 GLN A 34 -4.794 -7.625 0.437 1.00 51.33 N ATOM 0 H GLN A 34 -7.100 -4.214 0.599 1.00 71.30 H new ATOM 0 HA GLN A 34 -6.494 -3.501 -2.050 1.00 13.42 H new ATOM 0 HB2 GLN A 34 -7.183 -6.199 -0.800 1.00 53.23 H new ATOM 0 HB3 GLN A 34 -6.481 -6.007 -2.393 1.00 53.23 H new ATOM 0 HG2 GLN A 34 -4.475 -4.944 -1.387 1.00 65.03 H new ATOM 0 HG3 GLN A 34 -5.179 -5.118 0.208 1.00 65.03 H new ATOM 0 HE21 GLN A 34 -5.348 -7.192 1.176 1.00 51.33 H new ATOM 0 HE22 GLN A 34 -4.429 -8.569 0.560 1.00 51.33 H new ATOM 529 N LEU A 35 -8.378 -4.351 -3.626 1.00 2.05 N ATOM 530 CA LEU A 35 -9.557 -4.488 -4.501 1.00 61.42 C ATOM 531 C LEU A 35 -10.465 -5.649 -4.058 1.00 25.52 C ATOM 532 O LEU A 35 -11.682 -5.601 -4.221 1.00 3.21 O ATOM 533 CB LEU A 35 -9.125 -4.708 -5.961 1.00 60.32 C ATOM 534 CG LEU A 35 -8.299 -3.575 -6.595 1.00 44.13 C ATOM 535 CD1 LEU A 35 -7.924 -3.920 -8.036 1.00 70.30 C ATOM 536 CD2 LEU A 35 -9.060 -2.254 -6.543 1.00 72.33 C ATOM 0 H LEU A 35 -7.489 -4.326 -4.126 1.00 2.05 H new ATOM 0 HA LEU A 35 -10.123 -3.560 -4.423 1.00 61.42 H new ATOM 0 HB2 LEU A 35 -8.543 -5.628 -6.013 1.00 60.32 H new ATOM 0 HB3 LEU A 35 -10.019 -4.862 -6.565 1.00 60.32 H new ATOM 0 HG LEU A 35 -7.381 -3.463 -6.018 1.00 44.13 H new ATOM 0 HD11 LEU A 35 -7.340 -3.105 -8.465 1.00 70.30 H new ATOM 0 HD12 LEU A 35 -7.333 -4.836 -8.049 1.00 70.30 H new ATOM 0 HD13 LEU A 35 -8.831 -4.065 -8.623 1.00 70.30 H new ATOM 0 HD21 LEU A 35 -8.456 -1.468 -6.997 1.00 72.33 H new ATOM 0 HD22 LEU A 35 -9.998 -2.353 -7.090 1.00 72.33 H new ATOM 0 HD23 LEU A 35 -9.271 -1.996 -5.505 1.00 72.33 H new ATOM 548 N ASP A 36 -9.856 -6.679 -3.477 1.00 0.04 N ATOM 549 CA ASP A 36 -10.581 -7.867 -3.008 1.00 24.13 C ATOM 550 C ASP A 36 -11.403 -7.584 -1.732 1.00 42.42 C ATOM 551 O ASP A 36 -12.002 -8.494 -1.157 1.00 4.34 O ATOM 552 CB ASP A 36 -9.574 -8.991 -2.734 1.00 21.05 C ATOM 553 CG ASP A 36 -8.555 -9.124 -3.849 1.00 71.14 C ATOM 554 OD1 ASP A 36 -7.574 -8.352 -3.852 1.00 10.15 O ATOM 555 OD2 ASP A 36 -8.730 -9.990 -4.730 1.00 33.54 O ATOM 0 H ASP A 36 -8.850 -6.719 -3.316 1.00 0.04 H new ATOM 0 HA ASP A 36 -11.283 -8.162 -3.788 1.00 24.13 H new ATOM 0 HB2 ASP A 36 -9.059 -8.795 -1.793 1.00 21.05 H new ATOM 0 HB3 ASP A 36 -10.107 -9.934 -2.615 1.00 21.05 H new ATOM 560 N GLY A 37 -11.421 -6.327 -1.292 1.00 34.22 N ATOM 561 CA GLY A 37 -12.146 -5.958 -0.080 1.00 52.30 C ATOM 562 C GLY A 37 -11.422 -6.369 1.198 1.00 74.40 C ATOM 563 O GLY A 37 -12.040 -6.527 2.253 1.00 43.23 O ATOM 0 H GLY A 37 -10.945 -5.552 -1.754 1.00 34.22 H new ATOM 0 HA2 GLY A 37 -12.302 -4.879 -0.071 1.00 52.30 H new ATOM 0 HA3 GLY A 37 -13.132 -6.423 -0.098 1.00 52.30 H new ATOM 567 N LYS A 38 -10.105 -6.533 1.105 1.00 42.40 N ATOM 568 CA LYS A 38 -9.287 -6.966 2.246 1.00 2.14 C ATOM 569 C LYS A 38 -8.267 -5.887 2.643 1.00 62.31 C ATOM 570 O LYS A 38 -7.337 -5.592 1.889 1.00 51.11 O ATOM 571 CB LYS A 38 -8.557 -8.269 1.896 1.00 54.33 C ATOM 572 CG LYS A 38 -9.494 -9.412 1.510 1.00 31.44 C ATOM 573 CD LYS A 38 -8.730 -10.670 1.091 1.00 65.14 C ATOM 574 CE LYS A 38 -7.899 -11.250 2.232 1.00 25.21 C ATOM 575 NZ LYS A 38 -7.190 -12.496 1.827 1.00 33.40 N ATOM 0 H LYS A 38 -9.575 -6.373 0.249 1.00 42.40 H new ATOM 0 HA LYS A 38 -9.950 -7.134 3.095 1.00 2.14 H new ATOM 0 HB2 LYS A 38 -7.870 -8.080 1.071 1.00 54.33 H new ATOM 0 HB3 LYS A 38 -7.954 -8.578 2.750 1.00 54.33 H new ATOM 0 HG2 LYS A 38 -10.143 -9.647 2.353 1.00 31.44 H new ATOM 0 HG3 LYS A 38 -10.138 -9.091 0.691 1.00 31.44 H new ATOM 0 HD2 LYS A 38 -9.437 -11.422 0.741 1.00 65.14 H new ATOM 0 HD3 LYS A 38 -8.076 -10.433 0.252 1.00 65.14 H new ATOM 0 HE2 LYS A 38 -7.171 -10.510 2.563 1.00 25.21 H new ATOM 0 HE3 LYS A 38 -8.548 -11.462 3.082 1.00 25.21 H new ATOM 0 HZ1 LYS A 38 -6.637 -12.858 2.630 1.00 33.40 H new ATOM 0 HZ2 LYS A 38 -7.886 -13.212 1.535 1.00 33.40 H new ATOM 0 HZ3 LYS A 38 -6.552 -12.289 1.032 1.00 33.40 H new ATOM 589 N GLN A 39 -8.447 -5.297 3.824 1.00 34.45 N ATOM 590 CA GLN A 39 -7.542 -4.250 4.317 1.00 15.15 C ATOM 591 C GLN A 39 -6.342 -4.848 5.069 1.00 33.31 C ATOM 592 O GLN A 39 -6.489 -5.801 5.836 1.00 53.22 O ATOM 593 CB GLN A 39 -8.290 -3.281 5.243 1.00 33.40 C ATOM 594 CG GLN A 39 -7.468 -2.050 5.628 1.00 73.13 C ATOM 595 CD GLN A 39 -8.128 -1.201 6.699 1.00 73.24 C ATOM 596 OE1 GLN A 39 -8.829 -1.710 7.567 1.00 43.13 O ATOM 597 NE2 GLN A 39 -7.920 0.099 6.640 1.00 24.22 N ATOM 0 H GLN A 39 -9.211 -5.524 4.461 1.00 34.45 H new ATOM 0 HA GLN A 39 -7.171 -3.709 3.447 1.00 15.15 H new ATOM 0 HB2 GLN A 39 -9.208 -2.957 4.752 1.00 33.40 H new ATOM 0 HB3 GLN A 39 -8.584 -3.810 6.149 1.00 33.40 H new ATOM 0 HG2 GLN A 39 -6.488 -2.371 5.981 1.00 73.13 H new ATOM 0 HG3 GLN A 39 -7.303 -1.439 4.740 1.00 73.13 H new ATOM 0 HE21 GLN A 39 -7.331 0.488 5.904 1.00 24.22 H new ATOM 0 HE22 GLN A 39 -8.348 0.716 7.330 1.00 24.22 H new ATOM 606 N THR A 40 -5.158 -4.285 4.841 1.00 32.15 N ATOM 607 CA THR A 40 -3.940 -4.722 5.543 1.00 73.32 C ATOM 608 C THR A 40 -2.968 -3.556 5.774 1.00 14.15 C ATOM 609 O THR A 40 -3.108 -2.489 5.171 1.00 52.20 O ATOM 610 CB THR A 40 -3.203 -5.846 4.772 1.00 1.43 C ATOM 611 OG1 THR A 40 -2.011 -6.226 5.478 1.00 71.54 O ATOM 612 CG2 THR A 40 -2.849 -5.404 3.353 1.00 20.41 C ATOM 0 H THR A 40 -5.009 -3.525 4.177 1.00 32.15 H new ATOM 0 HA THR A 40 -4.269 -5.109 6.507 1.00 73.32 H new ATOM 0 HB THR A 40 -3.873 -6.703 4.703 1.00 1.43 H new ATOM 0 HG1 THR A 40 -1.552 -6.938 4.985 1.00 71.54 H new ATOM 0 HG21 THR A 40 -2.333 -6.214 2.838 1.00 20.41 H new ATOM 0 HG22 THR A 40 -3.761 -5.153 2.812 1.00 20.41 H new ATOM 0 HG23 THR A 40 -2.200 -4.529 3.396 1.00 20.41 H new ATOM 620 N ARG A 41 -1.987 -3.762 6.656 1.00 2.14 N ATOM 621 CA ARG A 41 -0.951 -2.752 6.923 1.00 55.12 C ATOM 622 C ARG A 41 0.436 -3.258 6.495 1.00 64.51 C ATOM 623 O ARG A 41 0.880 -4.329 6.922 1.00 10.44 O ATOM 624 CB ARG A 41 -0.933 -2.376 8.418 1.00 71.11 C ATOM 625 CG ARG A 41 -2.208 -1.689 8.906 1.00 12.13 C ATOM 626 CD ARG A 41 -2.140 -1.340 10.393 1.00 0.24 C ATOM 627 NE ARG A 41 -3.349 -0.647 10.853 1.00 24.12 N ATOM 628 CZ ARG A 41 -3.863 -0.766 12.047 1.00 4.13 C ATOM 629 NH1 ARG A 41 -3.296 -1.509 12.946 1.00 43.44 N ATOM 630 NH2 ARG A 41 -4.940 -0.119 12.347 1.00 24.42 N ATOM 0 H ARG A 41 -1.885 -4.619 7.200 1.00 2.14 H new ATOM 0 HA ARG A 41 -1.192 -1.865 6.337 1.00 55.12 H new ATOM 0 HB2 ARG A 41 -0.772 -3.279 9.006 1.00 71.11 H new ATOM 0 HB3 ARG A 41 -0.084 -1.718 8.606 1.00 71.11 H new ATOM 0 HG2 ARG A 41 -2.373 -0.780 8.328 1.00 12.13 H new ATOM 0 HG3 ARG A 41 -3.063 -2.341 8.726 1.00 12.13 H new ATOM 0 HD2 ARG A 41 -2.003 -2.252 10.973 1.00 0.24 H new ATOM 0 HD3 ARG A 41 -1.269 -0.711 10.578 1.00 0.24 H new ATOM 0 HE ARG A 41 -3.821 -0.029 10.193 1.00 24.12 H new ATOM 0 HH11 ARG A 41 -2.436 -2.011 12.725 1.00 43.44 H new ATOM 0 HH12 ARG A 41 -3.710 -1.592 13.874 1.00 43.44 H new ATOM 0 HH21 ARG A 41 -5.385 0.481 11.652 1.00 24.42 H new ATOM 0 HH22 ARG A 41 -5.346 -0.208 13.278 1.00 24.42 H new ATOM 644 N ILE A 42 1.125 -2.483 5.660 1.00 73.35 N ATOM 645 CA ILE A 42 2.468 -2.848 5.188 1.00 33.34 C ATOM 646 C ILE A 42 3.517 -1.823 5.654 1.00 33.14 C ATOM 647 O ILE A 42 3.207 -0.646 5.832 1.00 24.42 O ATOM 648 CB ILE A 42 2.500 -2.966 3.641 1.00 33.30 C ATOM 649 CG1 ILE A 42 3.791 -3.662 3.178 1.00 33.52 C ATOM 650 CG2 ILE A 42 2.367 -1.587 2.993 1.00 51.14 C ATOM 651 CD1 ILE A 42 3.840 -3.929 1.689 1.00 2.03 C ATOM 0 H ILE A 42 0.779 -1.596 5.293 1.00 73.35 H new ATOM 0 HA ILE A 42 2.713 -3.818 5.620 1.00 33.34 H new ATOM 0 HB ILE A 42 1.652 -3.574 3.326 1.00 33.30 H new ATOM 0 HG12 ILE A 42 4.645 -3.044 3.455 1.00 33.52 H new ATOM 0 HG13 ILE A 42 3.894 -4.607 3.711 1.00 33.52 H new ATOM 0 HG21 ILE A 42 2.392 -1.691 1.908 1.00 51.14 H new ATOM 0 HG22 ILE A 42 1.422 -1.134 3.293 1.00 51.14 H new ATOM 0 HG23 ILE A 42 3.192 -0.952 3.316 1.00 51.14 H new ATOM 0 HD11 ILE A 42 4.780 -4.421 1.438 1.00 2.03 H new ATOM 0 HD12 ILE A 42 3.007 -4.573 1.407 1.00 2.03 H new ATOM 0 HD13 ILE A 42 3.769 -2.986 1.148 1.00 2.03 H new ATOM 663 N ASN A 43 4.754 -2.271 5.860 1.00 22.11 N ATOM 664 CA ASN A 43 5.807 -1.395 6.391 1.00 62.30 C ATOM 665 C ASN A 43 6.401 -0.473 5.306 1.00 11.44 C ATOM 666 O ASN A 43 6.486 -0.833 4.129 1.00 50.00 O ATOM 667 CB ASN A 43 6.913 -2.230 7.050 1.00 52.03 C ATOM 668 CG ASN A 43 7.923 -1.374 7.797 1.00 42.44 C ATOM 669 OD1 ASN A 43 7.599 -0.301 8.296 1.00 22.34 O ATOM 670 ND2 ASN A 43 9.154 -1.832 7.872 1.00 3.15 N ATOM 0 H ASN A 43 5.054 -3.227 5.670 1.00 22.11 H new ATOM 0 HA ASN A 43 5.347 -0.753 7.142 1.00 62.30 H new ATOM 0 HB2 ASN A 43 6.463 -2.942 7.742 1.00 52.03 H new ATOM 0 HB3 ASN A 43 7.429 -2.811 6.286 1.00 52.03 H new ATOM 0 HD21 ASN A 43 9.871 -1.291 8.356 1.00 3.15 H new ATOM 0 HD22 ASN A 43 9.392 -2.728 7.447 1.00 3.15 H new ATOM 677 N LYS A 44 6.828 0.715 5.732 1.00 24.14 N ATOM 678 CA LYS A 44 7.340 1.754 4.825 1.00 10.31 C ATOM 679 C LYS A 44 8.622 1.341 4.071 1.00 71.32 C ATOM 680 O LYS A 44 9.007 1.989 3.099 1.00 24.33 O ATOM 681 CB LYS A 44 7.602 3.045 5.613 1.00 24.11 C ATOM 682 CG LYS A 44 8.633 2.887 6.728 1.00 24.42 C ATOM 683 CD LYS A 44 8.812 4.178 7.523 1.00 3.32 C ATOM 684 CE LYS A 44 9.272 5.332 6.640 1.00 43.13 C ATOM 685 NZ LYS A 44 9.445 6.589 7.414 1.00 13.04 N ATOM 0 H LYS A 44 6.831 0.989 6.714 1.00 24.14 H new ATOM 0 HA LYS A 44 6.570 1.910 4.069 1.00 10.31 H new ATOM 0 HB2 LYS A 44 7.942 3.818 4.924 1.00 24.11 H new ATOM 0 HB3 LYS A 44 6.664 3.393 6.045 1.00 24.11 H new ATOM 0 HG2 LYS A 44 8.322 2.087 7.400 1.00 24.42 H new ATOM 0 HG3 LYS A 44 9.590 2.589 6.299 1.00 24.42 H new ATOM 0 HD2 LYS A 44 7.870 4.442 8.003 1.00 3.32 H new ATOM 0 HD3 LYS A 44 9.540 4.017 8.318 1.00 3.32 H new ATOM 0 HE2 LYS A 44 10.215 5.068 6.161 1.00 43.13 H new ATOM 0 HE3 LYS A 44 8.544 5.493 5.845 1.00 43.13 H new ATOM 0 HZ1 LYS A 44 9.659 7.371 6.763 1.00 13.04 H new ATOM 0 HZ2 LYS A 44 8.569 6.801 7.933 1.00 13.04 H new ATOM 0 HZ3 LYS A 44 10.228 6.476 8.089 1.00 13.04 H new ATOM 699 N ASP A 45 9.289 0.280 4.515 1.00 61.33 N ATOM 700 CA ASP A 45 10.529 -0.165 3.868 1.00 74.45 C ATOM 701 C ASP A 45 10.243 -0.941 2.566 1.00 72.15 C ATOM 702 O ASP A 45 11.099 -1.031 1.680 1.00 30.32 O ATOM 703 CB ASP A 45 11.362 -1.024 4.836 1.00 61.23 C ATOM 704 CG ASP A 45 10.676 -2.315 5.259 1.00 62.12 C ATOM 705 OD1 ASP A 45 9.452 -2.453 5.072 1.00 24.42 O ATOM 706 OD2 ASP A 45 11.367 -3.207 5.794 1.00 42.33 O ATOM 0 H ASP A 45 8.999 -0.286 5.312 1.00 61.33 H new ATOM 0 HA ASP A 45 11.102 0.724 3.603 1.00 74.45 H new ATOM 0 HB2 ASP A 45 12.314 -1.267 4.364 1.00 61.23 H new ATOM 0 HB3 ASP A 45 11.589 -0.436 5.725 1.00 61.23 H new ATOM 711 N GLN A 46 9.034 -1.490 2.458 1.00 13.11 N ATOM 712 CA GLN A 46 8.639 -2.299 1.297 1.00 41.02 C ATOM 713 C GLN A 46 8.251 -1.449 0.079 1.00 42.33 C ATOM 714 O GLN A 46 8.406 -1.892 -1.062 1.00 14.31 O ATOM 715 CB GLN A 46 7.465 -3.217 1.675 1.00 3.23 C ATOM 716 CG GLN A 46 7.839 -4.324 2.651 1.00 11.21 C ATOM 717 CD GLN A 46 8.819 -5.319 2.053 1.00 52.02 C ATOM 718 OE1 GLN A 46 8.811 -5.582 0.854 1.00 4.25 O ATOM 719 NE2 GLN A 46 9.683 -5.866 2.875 1.00 64.31 N ATOM 0 H GLN A 46 8.304 -1.390 3.163 1.00 13.11 H new ATOM 0 HA GLN A 46 9.510 -2.890 1.014 1.00 41.02 H new ATOM 0 HB2 GLN A 46 6.670 -2.613 2.113 1.00 3.23 H new ATOM 0 HB3 GLN A 46 7.061 -3.667 0.768 1.00 3.23 H new ATOM 0 HG2 GLN A 46 8.276 -3.882 3.547 1.00 11.21 H new ATOM 0 HG3 GLN A 46 6.936 -4.850 2.962 1.00 11.21 H new ATOM 0 HE21 GLN A 46 9.665 -5.628 3.867 1.00 64.31 H new ATOM 0 HE22 GLN A 46 10.373 -6.530 2.522 1.00 64.31 H new ATOM 728 N VAL A 47 7.757 -0.236 0.312 1.00 74.12 N ATOM 729 CA VAL A 47 7.231 0.592 -0.778 1.00 54.24 C ATOM 730 C VAL A 47 8.336 1.067 -1.744 1.00 52.01 C ATOM 731 O VAL A 47 9.238 1.821 -1.376 1.00 61.14 O ATOM 732 CB VAL A 47 6.428 1.808 -0.240 1.00 23.30 C ATOM 733 CG1 VAL A 47 7.283 2.691 0.668 1.00 73.32 C ATOM 734 CG2 VAL A 47 5.843 2.616 -1.397 1.00 30.23 C ATOM 0 H VAL A 47 7.708 0.195 1.235 1.00 74.12 H new ATOM 0 HA VAL A 47 6.552 -0.048 -1.342 1.00 54.24 H new ATOM 0 HB VAL A 47 5.606 1.424 0.364 1.00 23.30 H new ATOM 0 HG11 VAL A 47 6.687 3.531 1.025 1.00 73.32 H new ATOM 0 HG12 VAL A 47 7.633 2.107 1.519 1.00 73.32 H new ATOM 0 HG13 VAL A 47 8.140 3.066 0.109 1.00 73.32 H new ATOM 0 HG21 VAL A 47 5.284 3.464 -1.002 1.00 30.23 H new ATOM 0 HG22 VAL A 47 6.651 2.978 -2.033 1.00 30.23 H new ATOM 0 HG23 VAL A 47 5.177 1.983 -1.983 1.00 30.23 H new ATOM 744 N ARG A 48 8.267 0.578 -2.978 1.00 31.31 N ATOM 745 CA ARG A 48 9.168 1.001 -4.056 1.00 22.04 C ATOM 746 C ARG A 48 8.679 2.314 -4.688 1.00 41.24 C ATOM 747 O ARG A 48 9.379 3.329 -4.671 1.00 33.11 O ATOM 748 CB ARG A 48 9.252 -0.122 -5.104 1.00 74.44 C ATOM 749 CG ARG A 48 10.025 0.214 -6.378 1.00 61.13 C ATOM 750 CD ARG A 48 10.060 -0.987 -7.324 1.00 4.04 C ATOM 751 NE ARG A 48 10.646 -0.674 -8.623 1.00 11.32 N ATOM 752 CZ ARG A 48 10.680 -1.506 -9.629 1.00 11.03 C ATOM 753 NH1 ARG A 48 10.179 -2.696 -9.516 1.00 73.23 N ATOM 754 NH2 ARG A 48 11.214 -1.146 -10.749 1.00 40.10 N ATOM 0 H ARG A 48 7.585 -0.124 -3.264 1.00 31.31 H new ATOM 0 HA ARG A 48 10.163 1.187 -3.651 1.00 22.04 H new ATOM 0 HB2 ARG A 48 9.715 -0.993 -4.640 1.00 74.44 H new ATOM 0 HB3 ARG A 48 8.238 -0.410 -5.382 1.00 74.44 H new ATOM 0 HG2 ARG A 48 9.559 1.063 -6.878 1.00 61.13 H new ATOM 0 HG3 ARG A 48 11.042 0.512 -6.124 1.00 61.13 H new ATOM 0 HD2 ARG A 48 10.630 -1.792 -6.859 1.00 4.04 H new ATOM 0 HD3 ARG A 48 9.045 -1.357 -7.469 1.00 4.04 H new ATOM 0 HE ARG A 48 11.054 0.252 -8.753 1.00 11.32 H new ATOM 0 HH11 ARG A 48 9.754 -2.989 -8.636 1.00 73.23 H new ATOM 0 HH12 ARG A 48 10.210 -3.340 -10.307 1.00 73.23 H new ATOM 0 HH21 ARG A 48 11.610 -0.211 -10.848 1.00 40.10 H new ATOM 0 HH22 ARG A 48 11.240 -1.797 -11.534 1.00 40.10 H new ATOM 768 N THR A 49 7.463 2.282 -5.242 1.00 74.51 N ATOM 769 CA THR A 49 6.837 3.472 -5.847 1.00 65.33 C ATOM 770 C THR A 49 5.308 3.424 -5.715 1.00 40.35 C ATOM 771 O THR A 49 4.679 2.419 -6.057 1.00 44.41 O ATOM 772 CB THR A 49 7.188 3.619 -7.353 1.00 72.33 C ATOM 773 OG1 THR A 49 6.904 2.395 -8.055 1.00 21.23 O ATOM 774 CG2 THR A 49 8.653 3.998 -7.552 1.00 31.43 C ATOM 0 H THR A 49 6.886 1.442 -5.286 1.00 74.51 H new ATOM 0 HA THR A 49 7.235 4.328 -5.302 1.00 65.33 H new ATOM 0 HB THR A 49 6.570 4.421 -7.757 1.00 72.33 H new ATOM 0 HG1 THR A 49 7.128 2.502 -9.003 1.00 21.23 H new ATOM 0 HG21 THR A 49 8.863 4.092 -8.617 1.00 31.43 H new ATOM 0 HG22 THR A 49 8.853 4.948 -7.057 1.00 31.43 H new ATOM 0 HG23 THR A 49 9.290 3.224 -7.124 1.00 31.43 H new ATOM 782 N VAL A 50 4.717 4.509 -5.219 1.00 15.22 N ATOM 783 CA VAL A 50 3.257 4.614 -5.079 1.00 3.13 C ATOM 784 C VAL A 50 2.624 5.286 -6.310 1.00 72.40 C ATOM 785 O VAL A 50 2.800 6.484 -6.536 1.00 45.22 O ATOM 786 CB VAL A 50 2.862 5.418 -3.810 1.00 33.55 C ATOM 787 CG1 VAL A 50 1.341 5.512 -3.671 1.00 34.34 C ATOM 788 CG2 VAL A 50 3.483 4.801 -2.559 1.00 1.11 C ATOM 0 H VAL A 50 5.226 5.335 -4.904 1.00 15.22 H new ATOM 0 HA VAL A 50 2.880 3.595 -4.989 1.00 3.13 H new ATOM 0 HB VAL A 50 3.253 6.429 -3.920 1.00 33.55 H new ATOM 0 HG11 VAL A 50 1.092 6.080 -2.775 1.00 34.34 H new ATOM 0 HG12 VAL A 50 0.926 6.014 -4.545 1.00 34.34 H new ATOM 0 HG13 VAL A 50 0.920 4.510 -3.594 1.00 34.34 H new ATOM 0 HG21 VAL A 50 3.192 5.382 -1.684 1.00 1.11 H new ATOM 0 HG22 VAL A 50 3.132 3.775 -2.447 1.00 1.11 H new ATOM 0 HG23 VAL A 50 4.569 4.805 -2.652 1.00 1.11 H new ATOM 798 N LYS A 51 1.893 4.509 -7.105 1.00 14.41 N ATOM 799 CA LYS A 51 1.194 5.039 -8.284 1.00 12.31 C ATOM 800 C LYS A 51 -0.299 4.702 -8.240 1.00 34.53 C ATOM 801 O LYS A 51 -0.703 3.708 -7.642 1.00 74.53 O ATOM 802 CB LYS A 51 1.799 4.479 -9.578 1.00 74.33 C ATOM 803 CG LYS A 51 3.195 5.004 -9.891 1.00 60.03 C ATOM 804 CD LYS A 51 3.656 4.557 -11.275 1.00 20.34 C ATOM 805 CE LYS A 51 4.957 5.228 -11.689 1.00 52.45 C ATOM 806 NZ LYS A 51 5.324 4.888 -13.087 1.00 73.45 N ATOM 0 H LYS A 51 1.766 3.508 -6.958 1.00 14.41 H new ATOM 0 HA LYS A 51 1.314 6.122 -8.270 1.00 12.31 H new ATOM 0 HB2 LYS A 51 1.839 3.392 -9.507 1.00 74.33 H new ATOM 0 HB3 LYS A 51 1.137 4.720 -10.410 1.00 74.33 H new ATOM 0 HG2 LYS A 51 3.197 6.093 -9.838 1.00 60.03 H new ATOM 0 HG3 LYS A 51 3.898 4.647 -9.138 1.00 60.03 H new ATOM 0 HD2 LYS A 51 3.789 3.475 -11.281 1.00 20.34 H new ATOM 0 HD3 LYS A 51 2.881 4.787 -12.006 1.00 20.34 H new ATOM 0 HE2 LYS A 51 4.857 6.309 -11.591 1.00 52.45 H new ATOM 0 HE3 LYS A 51 5.757 4.919 -11.016 1.00 52.45 H new ATOM 0 HZ1 LYS A 51 6.215 5.362 -13.337 1.00 73.45 H new ATOM 0 HZ2 LYS A 51 5.443 3.858 -13.174 1.00 73.45 H new ATOM 0 HZ3 LYS A 51 4.571 5.205 -13.731 1.00 73.45 H new ATOM 820 N ASP A 52 -1.112 5.533 -8.878 1.00 43.15 N ATOM 821 CA ASP A 52 -2.549 5.287 -8.967 1.00 13.25 C ATOM 822 C ASP A 52 -2.887 4.437 -10.203 1.00 21.01 C ATOM 823 O ASP A 52 -2.200 4.503 -11.220 1.00 64.23 O ATOM 824 CB ASP A 52 -3.302 6.618 -9.040 1.00 25.43 C ATOM 825 CG ASP A 52 -2.931 7.558 -7.906 1.00 64.44 C ATOM 826 OD1 ASP A 52 -3.311 7.281 -6.748 1.00 54.40 O ATOM 827 OD2 ASP A 52 -2.265 8.584 -8.172 1.00 0.14 O ATOM 0 H ASP A 52 -0.802 6.386 -9.343 1.00 43.15 H new ATOM 0 HA ASP A 52 -2.856 4.740 -8.076 1.00 13.25 H new ATOM 0 HB2 ASP A 52 -3.088 7.101 -9.993 1.00 25.43 H new ATOM 0 HB3 ASP A 52 -4.375 6.427 -9.013 1.00 25.43 H new ATOM 832 N LEU A 53 -3.944 3.634 -10.109 1.00 22.32 N ATOM 833 CA LEU A 53 -4.455 2.911 -11.279 1.00 0.11 C ATOM 834 C LEU A 53 -4.960 3.904 -12.336 1.00 2.03 C ATOM 835 O LEU A 53 -4.937 3.626 -13.537 1.00 53.31 O ATOM 836 CB LEU A 53 -5.578 1.942 -10.876 1.00 24.04 C ATOM 837 CG LEU A 53 -5.148 0.784 -9.957 1.00 15.42 C ATOM 838 CD1 LEU A 53 -6.338 -0.111 -9.614 1.00 4.00 C ATOM 839 CD2 LEU A 53 -4.032 -0.033 -10.608 1.00 44.23 C ATOM 0 H LEU A 53 -4.461 3.466 -9.246 1.00 22.32 H new ATOM 0 HA LEU A 53 -3.639 2.327 -11.705 1.00 0.11 H new ATOM 0 HB2 LEU A 53 -6.363 2.509 -10.376 1.00 24.04 H new ATOM 0 HB3 LEU A 53 -6.016 1.522 -11.782 1.00 24.04 H new ATOM 0 HG LEU A 53 -4.767 1.212 -9.030 1.00 15.42 H new ATOM 0 HD11 LEU A 53 -6.008 -0.921 -8.964 1.00 4.00 H new ATOM 0 HD12 LEU A 53 -7.100 0.477 -9.103 1.00 4.00 H new ATOM 0 HD13 LEU A 53 -6.756 -0.528 -10.530 1.00 4.00 H new ATOM 0 HD21 LEU A 53 -3.742 -0.847 -9.943 1.00 44.23 H new ATOM 0 HD22 LEU A 53 -4.386 -0.445 -11.553 1.00 44.23 H new ATOM 0 HD23 LEU A 53 -3.171 0.609 -10.793 1.00 44.23 H new ATOM 851 N LEU A 54 -5.422 5.064 -11.866 1.00 12.43 N ATOM 852 CA LEU A 54 -5.792 6.183 -12.740 1.00 3.45 C ATOM 853 C LEU A 54 -4.971 7.434 -12.373 1.00 15.11 C ATOM 854 O LEU A 54 -5.448 8.308 -11.646 1.00 43.12 O ATOM 855 CB LEU A 54 -7.297 6.488 -12.625 1.00 51.31 C ATOM 856 CG LEU A 54 -8.245 5.325 -12.968 1.00 2.41 C ATOM 857 CD1 LEU A 54 -9.702 5.757 -12.825 1.00 23.05 C ATOM 858 CD2 LEU A 54 -7.974 4.803 -14.377 1.00 54.13 C ATOM 0 H LEU A 54 -5.551 5.256 -10.872 1.00 12.43 H new ATOM 0 HA LEU A 54 -5.574 5.902 -13.770 1.00 3.45 H new ATOM 0 HB2 LEU A 54 -7.506 6.813 -11.606 1.00 51.31 H new ATOM 0 HB3 LEU A 54 -7.530 7.327 -13.281 1.00 51.31 H new ATOM 0 HG LEU A 54 -8.058 4.515 -12.263 1.00 2.41 H new ATOM 0 HD11 LEU A 54 -10.355 4.920 -13.072 1.00 23.05 H new ATOM 0 HD12 LEU A 54 -9.889 6.073 -11.799 1.00 23.05 H new ATOM 0 HD13 LEU A 54 -9.904 6.587 -13.502 1.00 23.05 H new ATOM 0 HD21 LEU A 54 -8.655 3.981 -14.598 1.00 54.13 H new ATOM 0 HD22 LEU A 54 -8.127 5.606 -15.098 1.00 54.13 H new ATOM 0 HD23 LEU A 54 -6.945 4.449 -14.442 1.00 54.13 H new ATOM 870 N GLU A 55 -3.722 7.489 -12.848 1.00 70.51 N ATOM 871 CA GLU A 55 -2.813 8.615 -12.549 1.00 42.21 C ATOM 872 C GLU A 55 -3.289 9.933 -13.194 1.00 65.25 C ATOM 873 O GLU A 55 -3.106 10.100 -14.422 1.00 38.48 O ATOM 874 CB GLU A 55 -1.392 8.290 -13.035 1.00 34.21 C ATOM 875 CG GLU A 55 -0.756 7.092 -12.345 1.00 54.30 C ATOM 876 CD GLU A 55 0.613 6.759 -12.915 1.00 43.13 C ATOM 877 OE1 GLU A 55 0.673 6.092 -13.970 1.00 52.11 O ATOM 878 OE2 GLU A 55 1.629 7.181 -12.330 1.00 43.13 O ATOM 0 H GLU A 55 -3.312 6.769 -13.442 1.00 70.51 H new ATOM 0 HA GLU A 55 -2.814 8.753 -11.468 1.00 42.21 H new ATOM 0 HB2 GLU A 55 -1.421 8.104 -14.109 1.00 34.21 H new ATOM 0 HB3 GLU A 55 -0.758 9.163 -12.880 1.00 34.21 H new ATOM 0 HG2 GLU A 55 -0.663 7.297 -11.278 1.00 54.30 H new ATOM 0 HG3 GLU A 55 -1.410 6.226 -12.448 1.00 54.30 H new TER 885 GLU A 55