USER MOD reduce.3.24.130724 H: found=0, std=0, add=672, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 672 hydrogens (15 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 86 GSH H32 : A 86 GSH O32 : A 86 GSH C3 :(short bond) USER MOD NoAdj-H: A 86 GSH H12 : A 86 GSH O12 : A 86 GSH C1 :(short bond) USER MOD Single : A 1 MET CE :methyl -173:sc= 0 (180deg=-0.0734) USER MOD Single : A 1 MET N :NH3+ -144:sc= 1.3 (180deg=0.0835) USER MOD Single : A 2 GLN : amide:sc= 0.568 K(o=0.57,f=-3.3!) USER MOD Single : A 3 THR OG1 : rot 115:sc= 1 USER MOD Single : A 9 SER OG : rot -13:sc= 1.14 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -160:sc= 0.837 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -4:sc= 1.34 USER MOD Single : A 26 ASN : amide:sc= 0.137 X(o=0.14,f=-0.16) USER MOD Single : A 32 GLN : amide:sc= -0.265 K(o=-0.26,f=-0.96) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.45 X(o=-0.45,f=-0.015) USER MOD Single : A 35 TYR OH : rot 15:sc= -0.386 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.104 USER MOD Single : A 45 LYS NZ :NH3+ -95:sc= 2.52 (180deg=-1.07) USER MOD Single : A 49 GLN : amide:sc= -0.196 X(o=-0.2,f=-0.23) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 154:sc=-0.00304 (180deg=-0.19) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.0518 USER MOD Single : A 61 GLN : amide:sc= -1.39 K(o=-1.4,f=-4.1!) USER MOD Single : A 66 GLN : amide:sc= -0.139 X(o=-0.14,f=0) USER MOD Single : A 67 GLN : amide:sc= -0.0366 X(o=-0.037,f=0) USER MOD Single : A 68 HIS : no HE2:sc= -1.34 K(o=-1.3,f=-4.3!) USER MOD Single : A 72 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 31:sc= 0.0961 USER MOD Single : A 80 LYS NZ :NH3+ -174:sc= 1.09 (180deg=0.884) USER MOD Single : A 82 ASN : amide:sc= -0.466 X(o=-0.47,f=-0.032) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.180 1.028 10.629 1.00 1.90 N ATOM 2 CA MET A 1 8.922 0.859 9.192 1.00 1.26 C ATOM 3 C MET A 1 8.408 2.171 8.598 1.00 1.04 C ATOM 4 O MET A 1 8.305 3.162 9.312 1.00 1.53 O ATOM 5 CB MET A 1 8.037 -0.363 8.873 1.00 1.66 C ATOM 6 CG MET A 1 6.583 -0.272 9.364 1.00 2.29 C ATOM 7 SD MET A 1 6.328 -0.231 11.153 1.00 2.58 S ATOM 8 CE MET A 1 6.923 -1.861 11.650 1.00 2.30 C ATOM 0 H1 MET A 1 10.016 0.471 10.900 1.00 1.90 H new ATOM 0 H2 MET A 1 9.352 2.033 10.835 1.00 1.90 H new ATOM 0 H3 MET A 1 8.355 0.700 11.171 1.00 1.90 H new ATOM 0 HA MET A 1 9.867 0.627 8.700 1.00 1.26 H new ATOM 0 HB2 MET A 1 8.029 -0.512 7.793 1.00 1.66 H new ATOM 0 HB3 MET A 1 8.496 -1.248 9.314 1.00 1.66 H new ATOM 0 HG2 MET A 1 6.136 0.625 8.936 1.00 2.29 H new ATOM 0 HG3 MET A 1 6.035 -1.124 8.962 1.00 2.29 H new ATOM 0 HE1 MET A 1 6.710 -2.019 12.707 1.00 2.30 H new ATOM 0 HE2 MET A 1 6.420 -2.627 11.060 1.00 2.30 H new ATOM 0 HE3 MET A 1 7.998 -1.922 11.483 1.00 2.30 H new ATOM 20 N GLN A 2 8.082 2.173 7.306 1.00 0.75 N ATOM 21 CA GLN A 2 7.481 3.286 6.589 1.00 0.59 C ATOM 22 C GLN A 2 6.653 2.662 5.478 1.00 0.53 C ATOM 23 O GLN A 2 7.089 1.694 4.843 1.00 0.78 O ATOM 24 CB GLN A 2 8.565 4.204 6.011 1.00 0.68 C ATOM 25 CG GLN A 2 8.020 5.624 5.812 1.00 0.84 C ATOM 26 CD GLN A 2 8.339 6.506 7.014 1.00 2.19 C ATOM 27 OE1 GLN A 2 7.780 6.359 8.100 1.00 3.87 O ATOM 28 NE2 GLN A 2 9.275 7.430 6.843 1.00 2.78 N ATOM 0 H GLN A 2 8.238 1.361 6.709 1.00 0.75 H new ATOM 0 HA GLN A 2 6.867 3.903 7.245 1.00 0.59 H new ATOM 0 HB2 GLN A 2 9.424 4.229 6.682 1.00 0.68 H new ATOM 0 HB3 GLN A 2 8.916 3.807 5.059 1.00 0.68 H new ATOM 0 HG2 GLN A 2 8.452 6.060 4.912 1.00 0.84 H new ATOM 0 HG3 GLN A 2 6.941 5.585 5.661 1.00 0.84 H new ATOM 0 HE21 GLN A 2 9.727 7.536 5.935 1.00 2.78 H new ATOM 0 HE22 GLN A 2 9.543 8.034 7.620 1.00 2.78 H new ATOM 37 N THR A 3 5.449 3.177 5.288 1.00 0.60 N ATOM 38 CA THR A 3 4.440 2.607 4.423 1.00 0.62 C ATOM 39 C THR A 3 4.282 3.532 3.209 1.00 0.60 C ATOM 40 O THR A 3 3.705 4.608 3.311 1.00 0.98 O ATOM 41 CB THR A 3 3.184 2.449 5.289 1.00 0.71 C ATOM 42 OG1 THR A 3 3.520 1.766 6.485 1.00 0.97 O ATOM 43 CG2 THR A 3 2.075 1.668 4.602 1.00 0.90 C ATOM 0 H THR A 3 5.141 4.033 5.750 1.00 0.60 H new ATOM 0 HA THR A 3 4.686 1.626 4.015 1.00 0.62 H new ATOM 0 HB THR A 3 2.816 3.456 5.484 1.00 0.71 H new ATOM 0 HG1 THR A 3 3.391 2.364 7.251 1.00 0.97 H new ATOM 0 HG21 THR A 3 1.216 1.593 5.269 1.00 0.90 H new ATOM 0 HG22 THR A 3 1.780 2.183 3.687 1.00 0.90 H new ATOM 0 HG23 THR A 3 2.432 0.668 4.357 1.00 0.90 H new ATOM 51 N VAL A 4 4.841 3.163 2.063 1.00 0.54 N ATOM 52 CA VAL A 4 4.756 3.980 0.862 1.00 0.60 C ATOM 53 C VAL A 4 3.514 3.502 0.099 1.00 0.57 C ATOM 54 O VAL A 4 3.402 2.299 -0.132 1.00 0.65 O ATOM 55 CB VAL A 4 6.074 3.873 0.077 1.00 0.77 C ATOM 56 CG1 VAL A 4 6.008 4.691 -1.215 1.00 0.96 C ATOM 57 CG2 VAL A 4 7.242 4.405 0.926 1.00 0.83 C ATOM 0 H VAL A 4 5.362 2.295 1.941 1.00 0.54 H new ATOM 0 HA VAL A 4 4.637 5.044 1.068 1.00 0.60 H new ATOM 0 HB VAL A 4 6.230 2.822 -0.164 1.00 0.77 H new ATOM 0 HG11 VAL A 4 6.952 4.599 -1.752 1.00 0.96 H new ATOM 0 HG12 VAL A 4 5.197 4.319 -1.840 1.00 0.96 H new ATOM 0 HG13 VAL A 4 5.828 5.739 -0.974 1.00 0.96 H new ATOM 0 HG21 VAL A 4 8.170 4.324 0.360 1.00 0.83 H new ATOM 0 HG22 VAL A 4 7.061 5.450 1.179 1.00 0.83 H new ATOM 0 HG23 VAL A 4 7.323 3.819 1.841 1.00 0.83 H new ATOM 67 N ILE A 5 2.564 4.382 -0.242 1.00 0.58 N ATOM 68 CA ILE A 5 1.270 3.983 -0.800 1.00 0.57 C ATOM 69 C ILE A 5 1.293 4.342 -2.272 1.00 0.52 C ATOM 70 O ILE A 5 1.393 5.522 -2.579 1.00 0.71 O ATOM 71 CB ILE A 5 0.083 4.729 -0.149 1.00 0.76 C ATOM 72 CG1 ILE A 5 0.182 4.996 1.361 1.00 1.30 C ATOM 73 CG2 ILE A 5 -1.248 4.082 -0.571 1.00 0.75 C ATOM 74 CD1 ILE A 5 0.058 3.744 2.203 1.00 1.54 C ATOM 0 H ILE A 5 2.673 5.391 -0.138 1.00 0.58 H new ATOM 0 HA ILE A 5 1.130 2.917 -0.618 1.00 0.57 H new ATOM 0 HB ILE A 5 0.128 5.742 -0.548 1.00 0.76 H new ATOM 0 HG12 ILE A 5 1.137 5.476 1.576 1.00 1.30 H new ATOM 0 HG13 ILE A 5 -0.600 5.698 1.650 1.00 1.30 H new ATOM 0 HG21 ILE A 5 -2.076 4.617 -0.106 1.00 0.75 H new ATOM 0 HG22 ILE A 5 -1.348 4.130 -1.655 1.00 0.75 H new ATOM 0 HG23 ILE A 5 -1.264 3.040 -0.251 1.00 0.75 H new ATOM 0 HD11 ILE A 5 0.137 4.006 3.258 1.00 1.54 H new ATOM 0 HD12 ILE A 5 -0.908 3.275 2.017 1.00 1.54 H new ATOM 0 HD13 ILE A 5 0.856 3.049 1.941 1.00 1.54 H new ATOM 86 N PHE A 6 1.214 3.378 -3.179 1.00 0.55 N ATOM 87 CA PHE A 6 1.142 3.628 -4.599 1.00 0.56 C ATOM 88 C PHE A 6 -0.311 3.421 -5.044 1.00 0.79 C ATOM 89 O PHE A 6 -0.770 2.284 -5.131 1.00 1.12 O ATOM 90 CB PHE A 6 2.091 2.645 -5.301 1.00 0.69 C ATOM 91 CG PHE A 6 3.538 3.083 -5.496 1.00 0.73 C ATOM 92 CD1 PHE A 6 4.181 3.899 -4.546 1.00 1.71 C ATOM 93 CD2 PHE A 6 4.241 2.695 -6.654 1.00 1.48 C ATOM 94 CE1 PHE A 6 5.478 4.383 -4.787 1.00 2.00 C ATOM 95 CE2 PHE A 6 5.543 3.166 -6.890 1.00 1.58 C ATOM 96 CZ PHE A 6 6.155 4.023 -5.963 1.00 1.38 C ATOM 0 H PHE A 6 1.198 2.387 -2.938 1.00 0.55 H new ATOM 0 HA PHE A 6 1.442 4.645 -4.853 1.00 0.56 H new ATOM 0 HB2 PHE A 6 2.095 1.716 -4.731 1.00 0.69 H new ATOM 0 HB3 PHE A 6 1.674 2.416 -6.282 1.00 0.69 H new ATOM 0 HD1 PHE A 6 3.675 4.154 -3.627 1.00 1.71 H new ATOM 0 HD2 PHE A 6 3.775 2.030 -7.366 1.00 1.48 H new ATOM 0 HE1 PHE A 6 5.954 5.032 -4.067 1.00 2.00 H new ATOM 0 HE2 PHE A 6 6.072 2.869 -7.783 1.00 1.58 H new ATOM 0 HZ PHE A 6 7.147 4.406 -6.154 1.00 1.38 H new ATOM 106 N GLY A 7 -1.018 4.502 -5.374 1.00 0.90 N ATOM 107 CA GLY A 7 -2.341 4.457 -5.987 1.00 1.32 C ATOM 108 C GLY A 7 -3.456 4.191 -4.973 1.00 1.65 C ATOM 109 O GLY A 7 -3.191 3.921 -3.805 1.00 3.15 O ATOM 0 H GLY A 7 -0.678 5.451 -5.219 1.00 0.90 H new ATOM 0 HA2 GLY A 7 -2.534 5.403 -6.493 1.00 1.32 H new ATOM 0 HA3 GLY A 7 -2.357 3.679 -6.750 1.00 1.32 H new ATOM 113 N ARG A 8 -4.713 4.286 -5.427 1.00 1.49 N ATOM 114 CA ARG A 8 -5.924 4.024 -4.657 1.00 2.44 C ATOM 115 C ARG A 8 -7.107 3.928 -5.621 1.00 1.82 C ATOM 116 O ARG A 8 -6.934 4.150 -6.822 1.00 2.25 O ATOM 117 CB ARG A 8 -6.159 5.098 -3.566 1.00 4.03 C ATOM 118 CG ARG A 8 -6.954 6.366 -3.947 1.00 4.92 C ATOM 119 CD ARG A 8 -6.363 7.169 -5.114 1.00 5.29 C ATOM 120 NE ARG A 8 -7.243 8.269 -5.543 1.00 6.17 N ATOM 121 CZ ARG A 8 -6.948 9.106 -6.552 1.00 6.71 C ATOM 122 NH1 ARG A 8 -5.788 8.996 -7.195 1.00 6.66 N ATOM 123 NH2 ARG A 8 -7.804 10.055 -6.914 1.00 7.79 N ATOM 0 H ARG A 8 -4.917 4.561 -6.388 1.00 1.49 H new ATOM 0 HA ARG A 8 -5.813 3.078 -4.127 1.00 2.44 H new ATOM 0 HB2 ARG A 8 -6.675 4.619 -2.734 1.00 4.03 H new ATOM 0 HB3 ARG A 8 -5.184 5.415 -3.196 1.00 4.03 H new ATOM 0 HG2 ARG A 8 -7.973 6.076 -4.203 1.00 4.92 H new ATOM 0 HG3 ARG A 8 -7.017 7.014 -3.073 1.00 4.92 H new ATOM 0 HD2 ARG A 8 -5.396 7.576 -4.818 1.00 5.29 H new ATOM 0 HD3 ARG A 8 -6.184 6.501 -5.957 1.00 5.29 H new ATOM 0 HE ARG A 8 -8.124 8.403 -5.047 1.00 6.17 H new ATOM 0 HH11 ARG A 8 -5.120 8.275 -6.922 1.00 6.66 H new ATOM 0 HH12 ARG A 8 -5.567 9.633 -7.961 1.00 6.66 H new ATOM 0 HH21 ARG A 8 -8.694 10.153 -6.425 1.00 7.79 H new ATOM 0 HH22 ARG A 8 -7.572 10.686 -7.681 1.00 7.79 H new ATOM 137 N SER A 9 -8.297 3.692 -5.069 1.00 2.33 N ATOM 138 CA SER A 9 -9.623 3.762 -5.677 1.00 2.55 C ATOM 139 C SER A 9 -9.898 2.576 -6.598 1.00 2.52 C ATOM 140 O SER A 9 -9.346 1.499 -6.383 1.00 3.49 O ATOM 141 CB SER A 9 -9.956 5.158 -6.238 1.00 3.25 C ATOM 142 OG SER A 9 -9.174 5.516 -7.365 1.00 3.68 O ATOM 0 H SER A 9 -8.361 3.420 -4.088 1.00 2.33 H new ATOM 0 HA SER A 9 -10.360 3.645 -4.883 1.00 2.55 H new ATOM 0 HB2 SER A 9 -11.010 5.188 -6.513 1.00 3.25 H new ATOM 0 HB3 SER A 9 -9.810 5.900 -5.454 1.00 3.25 H new ATOM 0 HG SER A 9 -8.425 4.891 -7.455 1.00 3.68 H new ATOM 148 N GLY A 10 -10.808 2.708 -7.559 1.00 2.55 N ATOM 149 CA GLY A 10 -11.272 1.578 -8.339 1.00 3.25 C ATOM 150 C GLY A 10 -12.342 0.822 -7.558 1.00 2.77 C ATOM 151 O GLY A 10 -13.423 0.558 -8.081 1.00 3.51 O ATOM 0 H GLY A 10 -11.238 3.597 -7.813 1.00 2.55 H new ATOM 0 HA2 GLY A 10 -11.677 1.922 -9.291 1.00 3.25 H new ATOM 0 HA3 GLY A 10 -10.438 0.915 -8.568 1.00 3.25 H new ATOM 155 N CYS A 11 -12.074 0.479 -6.297 1.00 2.23 N ATOM 156 CA CYS A 11 -13.031 -0.177 -5.410 1.00 1.67 C ATOM 157 C CYS A 11 -12.768 0.302 -3.990 1.00 1.35 C ATOM 158 O CYS A 11 -11.612 0.568 -3.657 1.00 1.39 O ATOM 159 CB CYS A 11 -12.849 -1.692 -5.474 1.00 1.94 C ATOM 160 SG CYS A 11 -13.536 -2.492 -6.938 1.00 2.42 S ATOM 0 H CYS A 11 -11.170 0.653 -5.858 1.00 2.23 H new ATOM 0 HA CYS A 11 -14.048 0.068 -5.715 1.00 1.67 H new ATOM 0 HB2 CYS A 11 -11.783 -1.915 -5.425 1.00 1.94 H new ATOM 0 HB3 CYS A 11 -13.308 -2.134 -4.590 1.00 1.94 H new ATOM 165 N PRO A 12 -13.796 0.408 -3.134 1.00 1.18 N ATOM 166 CA PRO A 12 -13.620 0.878 -1.772 1.00 1.10 C ATOM 167 C PRO A 12 -12.659 -0.021 -0.992 1.00 1.00 C ATOM 168 O PRO A 12 -11.901 0.486 -0.164 1.00 0.97 O ATOM 169 CB PRO A 12 -15.018 0.964 -1.156 1.00 1.13 C ATOM 170 CG PRO A 12 -15.884 0.059 -2.034 1.00 1.12 C ATOM 171 CD PRO A 12 -15.175 0.033 -3.392 1.00 1.25 C ATOM 0 HA PRO A 12 -13.152 1.862 -1.742 1.00 1.10 H new ATOM 0 HB2 PRO A 12 -15.016 0.626 -0.120 1.00 1.13 H new ATOM 0 HB3 PRO A 12 -15.389 1.989 -1.156 1.00 1.13 H new ATOM 0 HG2 PRO A 12 -15.965 -0.942 -1.611 1.00 1.12 H new ATOM 0 HG3 PRO A 12 -16.898 0.449 -2.125 1.00 1.12 H new ATOM 0 HD2 PRO A 12 -15.232 -0.958 -3.842 1.00 1.25 H new ATOM 0 HD3 PRO A 12 -15.644 0.727 -4.090 1.00 1.25 H new ATOM 179 N TYR A 13 -12.623 -1.332 -1.270 1.00 1.06 N ATOM 180 CA TYR A 13 -11.657 -2.217 -0.623 1.00 1.13 C ATOM 181 C TYR A 13 -10.238 -1.694 -0.804 1.00 1.01 C ATOM 182 O TYR A 13 -9.429 -1.773 0.111 1.00 1.13 O ATOM 183 CB TYR A 13 -11.704 -3.646 -1.196 1.00 1.47 C ATOM 184 CG TYR A 13 -12.298 -4.673 -0.261 1.00 1.07 C ATOM 185 CD1 TYR A 13 -11.766 -4.805 1.034 1.00 2.06 C ATOM 186 CD2 TYR A 13 -13.338 -5.525 -0.674 1.00 2.10 C ATOM 187 CE1 TYR A 13 -12.307 -5.739 1.931 1.00 2.30 C ATOM 188 CE2 TYR A 13 -13.870 -6.467 0.219 1.00 2.54 C ATOM 189 CZ TYR A 13 -13.347 -6.580 1.513 1.00 2.07 C ATOM 190 OH TYR A 13 -13.864 -7.511 2.359 1.00 2.79 O ATOM 0 H TYR A 13 -13.246 -1.795 -1.932 1.00 1.06 H new ATOM 0 HA TYR A 13 -11.928 -2.241 0.432 1.00 1.13 H new ATOM 0 HB2 TYR A 13 -12.283 -3.635 -2.120 1.00 1.47 H new ATOM 0 HB3 TYR A 13 -10.691 -3.953 -1.458 1.00 1.47 H new ATOM 0 HD1 TYR A 13 -10.937 -4.184 1.340 1.00 2.06 H new ATOM 0 HD2 TYR A 13 -13.727 -5.454 -1.679 1.00 2.10 H new ATOM 0 HE1 TYR A 13 -11.924 -5.809 2.938 1.00 2.30 H new ATOM 0 HE2 TYR A 13 -14.684 -7.106 -0.092 1.00 2.54 H new ATOM 0 HH TYR A 13 -14.578 -8.005 1.905 1.00 2.79 H new ATOM 200 N SER A 14 -9.934 -1.148 -1.976 1.00 0.93 N ATOM 201 CA SER A 14 -8.588 -0.723 -2.274 1.00 0.95 C ATOM 202 C SER A 14 -8.242 0.410 -1.297 1.00 0.83 C ATOM 203 O SER A 14 -7.243 0.350 -0.574 1.00 0.85 O ATOM 204 CB SER A 14 -8.538 -0.309 -3.759 1.00 1.05 C ATOM 205 OG SER A 14 -8.213 1.051 -3.966 1.00 1.18 O ATOM 0 H SER A 14 -10.605 -0.993 -2.728 1.00 0.93 H new ATOM 0 HA SER A 14 -7.843 -1.508 -2.142 1.00 0.95 H new ATOM 0 HB2 SER A 14 -7.805 -0.930 -4.274 1.00 1.05 H new ATOM 0 HB3 SER A 14 -9.506 -0.514 -4.216 1.00 1.05 H new ATOM 0 HG SER A 14 -8.502 1.324 -4.862 1.00 1.18 H new ATOM 211 N VAL A 15 -9.109 1.417 -1.225 1.00 0.74 N ATOM 212 CA VAL A 15 -8.912 2.558 -0.344 1.00 0.70 C ATOM 213 C VAL A 15 -8.878 2.110 1.121 1.00 0.52 C ATOM 214 O VAL A 15 -8.189 2.720 1.928 1.00 0.47 O ATOM 215 CB VAL A 15 -9.963 3.658 -0.572 1.00 0.86 C ATOM 216 CG1 VAL A 15 -9.423 4.989 -0.030 1.00 1.34 C ATOM 217 CG2 VAL A 15 -10.281 3.888 -2.051 1.00 0.95 C ATOM 0 H VAL A 15 -9.966 1.462 -1.776 1.00 0.74 H new ATOM 0 HA VAL A 15 -7.945 2.997 -0.590 1.00 0.70 H new ATOM 0 HB VAL A 15 -10.868 3.327 -0.063 1.00 0.86 H new ATOM 0 HG11 VAL A 15 -10.163 5.773 -0.188 1.00 1.34 H new ATOM 0 HG12 VAL A 15 -9.220 4.892 1.036 1.00 1.34 H new ATOM 0 HG13 VAL A 15 -8.502 5.248 -0.553 1.00 1.34 H new ATOM 0 HG21 VAL A 15 -11.029 4.676 -2.144 1.00 0.95 H new ATOM 0 HG22 VAL A 15 -9.373 4.185 -2.576 1.00 0.95 H new ATOM 0 HG23 VAL A 15 -10.668 2.967 -2.487 1.00 0.95 H new ATOM 227 N ARG A 16 -9.574 1.029 1.477 1.00 0.51 N ATOM 228 CA ARG A 16 -9.518 0.476 2.827 1.00 0.46 C ATOM 229 C ARG A 16 -8.068 0.257 3.300 1.00 0.36 C ATOM 230 O ARG A 16 -7.794 0.272 4.500 1.00 0.39 O ATOM 231 CB ARG A 16 -10.317 -0.833 2.894 1.00 0.64 C ATOM 232 CG ARG A 16 -10.946 -1.053 4.277 1.00 1.11 C ATOM 233 CD ARG A 16 -11.348 -2.521 4.481 1.00 1.84 C ATOM 234 NE ARG A 16 -12.768 -2.728 4.791 1.00 2.22 N ATOM 235 CZ ARG A 16 -13.729 -2.837 3.868 1.00 3.57 C ATOM 236 NH1 ARG A 16 -13.582 -2.239 2.690 1.00 4.59 N ATOM 237 NH2 ARG A 16 -14.811 -3.551 4.152 1.00 4.71 N ATOM 0 H ARG A 16 -10.187 0.517 0.842 1.00 0.51 H new ATOM 0 HA ARG A 16 -9.968 1.202 3.504 1.00 0.46 H new ATOM 0 HB2 ARG A 16 -11.101 -0.818 2.137 1.00 0.64 H new ATOM 0 HB3 ARG A 16 -9.661 -1.671 2.657 1.00 0.64 H new ATOM 0 HG2 ARG A 16 -10.239 -0.757 5.052 1.00 1.11 H new ATOM 0 HG3 ARG A 16 -11.823 -0.415 4.385 1.00 1.11 H new ATOM 0 HD2 ARG A 16 -11.101 -3.080 3.579 1.00 1.84 H new ATOM 0 HD3 ARG A 16 -10.748 -2.939 5.289 1.00 1.84 H new ATOM 0 HE ARG A 16 -13.038 -2.793 5.772 1.00 2.22 H new ATOM 0 HH11 ARG A 16 -12.739 -1.700 2.493 1.00 4.59 H new ATOM 0 HH12 ARG A 16 -14.312 -2.319 1.983 1.00 4.59 H new ATOM 0 HH21 ARG A 16 -14.898 -4.005 5.061 1.00 4.71 H new ATOM 0 HH22 ARG A 16 -15.555 -3.646 3.461 1.00 4.71 H new ATOM 251 N ALA A 17 -7.134 0.026 2.374 1.00 0.39 N ATOM 252 CA ALA A 17 -5.729 -0.178 2.692 1.00 0.42 C ATOM 253 C ALA A 17 -5.117 1.134 3.182 1.00 0.42 C ATOM 254 O ALA A 17 -4.502 1.201 4.245 1.00 0.47 O ATOM 255 CB ALA A 17 -5.005 -0.700 1.448 1.00 0.49 C ATOM 0 H ALA A 17 -7.339 -0.024 1.376 1.00 0.39 H new ATOM 0 HA ALA A 17 -5.625 -0.915 3.488 1.00 0.42 H new ATOM 0 HB1 ALA A 17 -3.951 -0.855 1.679 1.00 0.49 H new ATOM 0 HB2 ALA A 17 -5.451 -1.644 1.137 1.00 0.49 H new ATOM 0 HB3 ALA A 17 -5.096 0.028 0.642 1.00 0.49 H new ATOM 261 N LYS A 18 -5.313 2.190 2.393 1.00 0.46 N ATOM 262 CA LYS A 18 -4.945 3.551 2.748 1.00 0.49 C ATOM 263 C LYS A 18 -5.545 3.869 4.114 1.00 0.45 C ATOM 264 O LYS A 18 -4.835 4.302 5.018 1.00 0.51 O ATOM 265 CB LYS A 18 -5.424 4.480 1.621 1.00 0.64 C ATOM 266 CG LYS A 18 -5.534 5.979 1.939 1.00 0.84 C ATOM 267 CD LYS A 18 -5.757 6.705 0.603 1.00 1.65 C ATOM 268 CE LYS A 18 -6.576 7.996 0.705 1.00 2.25 C ATOM 269 NZ LYS A 18 -5.877 9.067 1.436 1.00 1.81 N ATOM 0 H LYS A 18 -5.742 2.116 1.470 1.00 0.46 H new ATOM 0 HA LYS A 18 -3.868 3.690 2.840 1.00 0.49 H new ATOM 0 HB2 LYS A 18 -4.744 4.364 0.777 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -6.403 4.133 1.292 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -6.361 6.169 2.624 1.00 0.84 H new ATOM 0 HG3 LYS A 18 -4.627 6.338 2.426 1.00 0.84 H new ATOM 0 HD2 LYS A 18 -4.786 6.940 0.166 1.00 1.65 H new ATOM 0 HD3 LYS A 18 -6.260 6.025 -0.085 1.00 1.65 H new ATOM 0 HE2 LYS A 18 -6.817 8.347 -0.299 1.00 2.25 H new ATOM 0 HE3 LYS A 18 -7.521 7.781 1.203 1.00 2.25 H new ATOM 0 HZ1 LYS A 18 -6.480 9.914 1.472 1.00 1.81 H new ATOM 0 HZ2 LYS A 18 -5.670 8.748 2.404 1.00 1.81 H new ATOM 0 HZ3 LYS A 18 -4.987 9.296 0.949 1.00 1.81 H new ATOM 283 N ASP A 19 -6.842 3.614 4.267 1.00 0.44 N ATOM 284 CA ASP A 19 -7.550 3.798 5.523 1.00 0.49 C ATOM 285 C ASP A 19 -6.818 3.117 6.676 1.00 0.44 C ATOM 286 O ASP A 19 -6.527 3.758 7.680 1.00 0.49 O ATOM 287 CB ASP A 19 -8.989 3.285 5.414 1.00 0.56 C ATOM 288 CG ASP A 19 -9.744 3.533 6.697 1.00 0.80 C ATOM 289 OD1 ASP A 19 -10.187 4.679 6.907 1.00 1.65 O ATOM 290 OD2 ASP A 19 -9.906 2.581 7.488 1.00 1.87 O ATOM 0 H ASP A 19 -7.434 3.270 3.511 1.00 0.44 H new ATOM 0 HA ASP A 19 -7.582 4.867 5.735 1.00 0.49 H new ATOM 0 HB2 ASP A 19 -9.496 3.782 4.587 1.00 0.56 H new ATOM 0 HB3 ASP A 19 -8.984 2.218 5.190 1.00 0.56 H new ATOM 295 N LEU A 20 -6.502 1.830 6.511 1.00 0.41 N ATOM 296 CA LEU A 20 -5.806 1.033 7.520 1.00 0.42 C ATOM 297 C LEU A 20 -4.542 1.752 7.988 1.00 0.43 C ATOM 298 O LEU A 20 -4.371 2.035 9.172 1.00 0.51 O ATOM 299 CB LEU A 20 -5.510 -0.383 7.002 1.00 0.49 C ATOM 300 CG LEU A 20 -4.819 -1.284 8.041 1.00 0.63 C ATOM 301 CD1 LEU A 20 -5.519 -1.285 9.406 1.00 1.63 C ATOM 302 CD2 LEU A 20 -4.768 -2.727 7.533 1.00 1.62 C ATOM 0 H LEU A 20 -6.725 1.308 5.664 1.00 0.41 H new ATOM 0 HA LEU A 20 -6.459 0.920 8.385 1.00 0.42 H new ATOM 0 HB2 LEU A 20 -6.444 -0.850 6.691 1.00 0.49 H new ATOM 0 HB3 LEU A 20 -4.879 -0.313 6.116 1.00 0.49 H new ATOM 0 HG LEU A 20 -3.818 -0.873 8.175 1.00 0.63 H new ATOM 0 HD11 LEU A 20 -4.980 -1.940 10.091 1.00 1.63 H new ATOM 0 HD12 LEU A 20 -5.533 -0.272 9.808 1.00 1.63 H new ATOM 0 HD13 LEU A 20 -6.542 -1.644 9.290 1.00 1.63 H new ATOM 0 HD21 LEU A 20 -4.277 -3.357 8.275 1.00 1.62 H new ATOM 0 HD22 LEU A 20 -5.782 -3.089 7.363 1.00 1.62 H new ATOM 0 HD23 LEU A 20 -4.208 -2.764 6.598 1.00 1.62 H new ATOM 314 N ALA A 21 -3.662 2.076 7.045 1.00 0.44 N ATOM 315 CA ALA A 21 -2.441 2.801 7.373 1.00 0.51 C ATOM 316 C ALA A 21 -2.754 4.150 8.004 1.00 0.47 C ATOM 317 O ALA A 21 -2.009 4.595 8.872 1.00 0.55 O ATOM 318 CB ALA A 21 -1.578 3.000 6.122 1.00 0.59 C ATOM 0 H ALA A 21 -3.771 1.850 6.056 1.00 0.44 H new ATOM 0 HA ALA A 21 -1.887 2.202 8.096 1.00 0.51 H new ATOM 0 HB1 ALA A 21 -0.671 3.543 6.388 1.00 0.59 H new ATOM 0 HB2 ALA A 21 -1.310 2.029 5.706 1.00 0.59 H new ATOM 0 HB3 ALA A 21 -2.138 3.570 5.381 1.00 0.59 H new ATOM 324 N GLU A 22 -3.813 4.818 7.547 1.00 0.51 N ATOM 325 CA GLU A 22 -4.055 6.183 7.947 1.00 0.59 C ATOM 326 C GLU A 22 -4.264 6.209 9.456 1.00 0.61 C ATOM 327 O GLU A 22 -3.563 6.955 10.135 1.00 0.77 O ATOM 328 CB GLU A 22 -5.182 6.809 7.117 1.00 0.72 C ATOM 329 CG GLU A 22 -5.541 8.241 7.548 1.00 0.94 C ATOM 330 CD GLU A 22 -6.657 8.380 8.556 1.00 1.72 C ATOM 331 OE1 GLU A 22 -7.245 7.360 8.962 1.00 2.77 O ATOM 332 OE2 GLU A 22 -7.022 9.545 8.817 1.00 2.59 O ATOM 0 H GLU A 22 -4.505 4.431 6.906 1.00 0.51 H new ATOM 0 HA GLU A 22 -3.195 6.819 7.737 1.00 0.59 H new ATOM 0 HB2 GLU A 22 -4.888 6.817 6.068 1.00 0.72 H new ATOM 0 HB3 GLU A 22 -6.070 6.182 7.194 1.00 0.72 H new ATOM 0 HG2 GLU A 22 -4.647 8.707 7.962 1.00 0.94 H new ATOM 0 HG3 GLU A 22 -5.813 8.808 6.657 1.00 0.94 H new ATOM 339 N LYS A 23 -5.141 5.369 10.017 1.00 0.63 N ATOM 340 CA LYS A 23 -5.214 5.343 11.473 1.00 0.88 C ATOM 341 C LYS A 23 -3.878 4.974 12.060 1.00 0.92 C ATOM 342 O LYS A 23 -3.381 5.690 12.919 1.00 1.15 O ATOM 343 CB LYS A 23 -6.250 4.420 12.100 1.00 1.36 C ATOM 344 CG LYS A 23 -6.422 2.983 11.633 1.00 1.57 C ATOM 345 CD LYS A 23 -7.335 2.953 10.416 1.00 2.91 C ATOM 346 CE LYS A 23 -8.589 2.131 10.709 1.00 3.84 C ATOM 347 NZ LYS A 23 -9.508 2.822 11.638 1.00 4.25 N ATOM 0 H LYS A 23 -5.770 4.738 9.521 1.00 0.63 H new ATOM 0 HA LYS A 23 -5.528 6.359 11.713 1.00 0.88 H new ATOM 0 HB2 LYS A 23 -6.035 4.382 13.168 1.00 1.36 H new ATOM 0 HB3 LYS A 23 -7.218 4.908 11.987 1.00 1.36 H new ATOM 0 HG2 LYS A 23 -5.452 2.551 11.385 1.00 1.57 H new ATOM 0 HG3 LYS A 23 -6.845 2.377 12.434 1.00 1.57 H new ATOM 0 HD2 LYS A 23 -7.615 3.969 10.139 1.00 2.91 H new ATOM 0 HD3 LYS A 23 -6.803 2.526 9.566 1.00 2.91 H new ATOM 0 HE2 LYS A 23 -9.110 1.922 9.775 1.00 3.84 H new ATOM 0 HE3 LYS A 23 -8.300 1.170 11.135 1.00 3.84 H new ATOM 0 HZ1 LYS A 23 -10.344 2.226 11.807 1.00 4.25 H new ATOM 0 HZ2 LYS A 23 -9.021 2.999 12.540 1.00 4.25 H new ATOM 0 HZ3 LYS A 23 -9.806 3.727 11.222 1.00 4.25 H new ATOM 361 N LEU A 24 -3.356 3.835 11.623 1.00 0.77 N ATOM 362 CA LEU A 24 -2.171 3.236 12.200 1.00 0.74 C ATOM 363 C LEU A 24 -1.065 4.283 12.380 1.00 0.71 C ATOM 364 O LEU A 24 -0.417 4.310 13.420 1.00 0.83 O ATOM 365 CB LEU A 24 -1.737 2.041 11.347 1.00 0.72 C ATOM 366 CG LEU A 24 -2.535 0.747 11.567 1.00 0.89 C ATOM 367 CD1 LEU A 24 -2.124 -0.263 10.490 1.00 1.02 C ATOM 368 CD2 LEU A 24 -2.244 0.117 12.938 1.00 0.96 C ATOM 0 H LEU A 24 -3.751 3.300 10.850 1.00 0.77 H new ATOM 0 HA LEU A 24 -2.393 2.860 13.199 1.00 0.74 H new ATOM 0 HB2 LEU A 24 -1.813 2.320 10.296 1.00 0.72 H new ATOM 0 HB3 LEU A 24 -0.685 1.837 11.547 1.00 0.72 H new ATOM 0 HG LEU A 24 -3.596 0.993 11.517 1.00 0.89 H new ATOM 0 HD11 LEU A 24 -2.680 -1.190 10.629 1.00 1.02 H new ATOM 0 HD12 LEU A 24 -2.343 0.147 9.504 1.00 1.02 H new ATOM 0 HD13 LEU A 24 -1.056 -0.465 10.570 1.00 1.02 H new ATOM 0 HD21 LEU A 24 -2.830 -0.795 13.051 1.00 0.96 H new ATOM 0 HD22 LEU A 24 -1.183 -0.121 13.011 1.00 0.96 H new ATOM 0 HD23 LEU A 24 -2.513 0.820 13.726 1.00 0.96 H new ATOM 380 N SER A 25 -0.852 5.166 11.405 1.00 0.64 N ATOM 381 CA SER A 25 0.172 6.200 11.536 1.00 0.72 C ATOM 382 C SER A 25 -0.130 7.216 12.652 1.00 0.96 C ATOM 383 O SER A 25 0.804 7.753 13.245 1.00 1.17 O ATOM 384 CB SER A 25 0.414 6.895 10.199 1.00 0.75 C ATOM 385 OG SER A 25 0.958 5.965 9.277 1.00 1.58 O ATOM 0 H SER A 25 -1.368 5.186 10.526 1.00 0.64 H new ATOM 0 HA SER A 25 1.090 5.693 11.835 1.00 0.72 H new ATOM 0 HB2 SER A 25 -0.521 7.302 9.813 1.00 0.75 H new ATOM 0 HB3 SER A 25 1.096 7.735 10.331 1.00 0.75 H new ATOM 0 HG SER A 25 1.113 5.109 9.729 1.00 1.58 H new ATOM 391 N ASN A 26 -1.399 7.483 12.952 1.00 1.12 N ATOM 392 CA ASN A 26 -1.807 8.255 14.121 1.00 1.34 C ATOM 393 C ASN A 26 -1.681 7.455 15.412 1.00 1.40 C ATOM 394 O ASN A 26 -1.167 7.973 16.402 1.00 1.69 O ATOM 395 CB ASN A 26 -3.238 8.797 14.008 1.00 1.51 C ATOM 396 CG ASN A 26 -3.498 9.656 12.781 1.00 1.62 C ATOM 397 OD1 ASN A 26 -3.323 10.868 12.822 1.00 2.30 O ATOM 398 ND2 ASN A 26 -3.985 9.093 11.687 1.00 1.78 N ATOM 0 H ASN A 26 -2.182 7.165 12.382 1.00 1.12 H new ATOM 0 HA ASN A 26 -1.119 9.100 14.154 1.00 1.34 H new ATOM 0 HB2 ASN A 26 -3.931 7.956 13.999 1.00 1.51 H new ATOM 0 HB3 ASN A 26 -3.461 9.384 14.899 1.00 1.51 H new ATOM 0 HD21 ASN A 26 -4.215 9.668 10.877 1.00 1.78 H new ATOM 0 HD22 ASN A 26 -4.130 8.084 11.654 1.00 1.78 H new ATOM 405 N GLU A 27 -2.186 6.217 15.446 1.00 1.30 N ATOM 406 CA GLU A 27 -2.267 5.481 16.700 1.00 1.53 C ATOM 407 C GLU A 27 -0.881 4.994 17.132 1.00 1.46 C ATOM 408 O GLU A 27 -0.611 4.896 18.328 1.00 1.81 O ATOM 409 CB GLU A 27 -3.315 4.354 16.670 1.00 1.76 C ATOM 410 CG GLU A 27 -3.220 3.386 15.503 1.00 1.93 C ATOM 411 CD GLU A 27 -4.224 2.256 15.602 1.00 2.10 C ATOM 412 OE1 GLU A 27 -4.385 1.693 16.705 1.00 2.54 O ATOM 413 OE2 GLU A 27 -4.872 1.961 14.575 1.00 3.10 O ATOM 0 H GLU A 27 -2.538 5.715 14.631 1.00 1.30 H new ATOM 0 HA GLU A 27 -2.623 6.174 17.462 1.00 1.53 H new ATOM 0 HB2 GLU A 27 -3.234 3.785 17.596 1.00 1.76 H new ATOM 0 HB3 GLU A 27 -4.306 4.807 16.661 1.00 1.76 H new ATOM 0 HG2 GLU A 27 -3.380 3.929 14.571 1.00 1.93 H new ATOM 0 HG3 GLU A 27 -2.213 2.970 15.461 1.00 1.93 H new ATOM 420 N ARG A 28 -0.007 4.695 16.177 1.00 1.17 N ATOM 421 CA ARG A 28 1.417 4.565 16.423 1.00 1.30 C ATOM 422 C ARG A 28 2.007 5.972 16.359 1.00 1.44 C ATOM 423 O ARG A 28 1.408 6.862 15.759 1.00 1.55 O ATOM 424 CB ARG A 28 2.042 3.632 15.371 1.00 1.18 C ATOM 425 CG ARG A 28 1.325 2.271 15.306 1.00 1.41 C ATOM 426 CD ARG A 28 1.578 1.431 16.557 1.00 2.27 C ATOM 427 NE ARG A 28 2.978 1.001 16.598 1.00 2.78 N ATOM 428 CZ ARG A 28 4.006 1.543 17.261 1.00 4.52 C ATOM 429 NH1 ARG A 28 3.807 2.549 18.109 1.00 5.69 N ATOM 430 NH2 ARG A 28 5.231 1.087 17.016 1.00 5.58 N ATOM 0 H ARG A 28 -0.273 4.536 15.205 1.00 1.17 H new ATOM 0 HA ARG A 28 1.623 4.124 17.398 1.00 1.30 H new ATOM 0 HB2 ARG A 28 2.001 4.110 14.392 1.00 1.18 H new ATOM 0 HB3 ARG A 28 3.095 3.476 15.605 1.00 1.18 H new ATOM 0 HG2 ARG A 28 0.253 2.431 15.187 1.00 1.41 H new ATOM 0 HG3 ARG A 28 1.665 1.724 14.427 1.00 1.41 H new ATOM 0 HD2 ARG A 28 1.341 2.011 17.449 1.00 2.27 H new ATOM 0 HD3 ARG A 28 0.922 0.561 16.559 1.00 2.27 H new ATOM 0 HE ARG A 28 3.200 0.174 16.044 1.00 2.78 H new ATOM 0 HH11 ARG A 28 2.866 2.912 18.257 1.00 5.69 H new ATOM 0 HH12 ARG A 28 4.596 2.957 18.611 1.00 5.69 H new ATOM 0 HH21 ARG A 28 5.371 0.340 16.335 1.00 5.58 H new ATOM 0 HH22 ARG A 28 6.031 1.484 17.509 1.00 5.58 H new ATOM 444 N ASP A 29 3.176 6.189 16.956 1.00 1.67 N ATOM 445 CA ASP A 29 3.870 7.473 16.916 1.00 1.99 C ATOM 446 C ASP A 29 5.301 7.188 16.481 1.00 1.48 C ATOM 447 O ASP A 29 6.249 7.729 17.055 1.00 1.93 O ATOM 448 CB ASP A 29 3.864 8.149 18.291 1.00 2.72 C ATOM 449 CG ASP A 29 2.522 8.676 18.740 1.00 4.05 C ATOM 450 OD1 ASP A 29 2.037 9.640 18.111 1.00 5.18 O ATOM 451 OD2 ASP A 29 2.062 8.230 19.814 1.00 4.83 O ATOM 0 H ASP A 29 3.672 5.472 17.486 1.00 1.67 H new ATOM 0 HA ASP A 29 3.371 8.151 16.223 1.00 1.99 H new ATOM 0 HB2 ASP A 29 4.222 7.434 19.032 1.00 2.72 H new ATOM 0 HB3 ASP A 29 4.575 8.975 18.275 1.00 2.72 H new ATOM 456 N ASP A 30 5.453 6.266 15.532 1.00 1.22 N ATOM 457 CA ASP A 30 6.719 5.655 15.171 1.00 1.27 C ATOM 458 C ASP A 30 6.829 5.625 13.653 1.00 1.18 C ATOM 459 O ASP A 30 7.574 6.407 13.065 1.00 1.41 O ATOM 460 CB ASP A 30 6.819 4.256 15.808 1.00 1.86 C ATOM 461 CG ASP A 30 8.231 3.726 15.722 1.00 2.46 C ATOM 462 OD1 ASP A 30 8.826 3.800 14.628 1.00 3.14 O ATOM 463 OD2 ASP A 30 8.778 3.360 16.783 1.00 3.45 O ATOM 0 H ASP A 30 4.670 5.917 14.979 1.00 1.22 H new ATOM 0 HA ASP A 30 7.559 6.234 15.554 1.00 1.27 H new ATOM 0 HB2 ASP A 30 6.507 4.304 16.851 1.00 1.86 H new ATOM 0 HB3 ASP A 30 6.138 3.572 15.302 1.00 1.86 H new ATOM 468 N PHE A 31 6.060 4.741 13.021 1.00 0.94 N ATOM 469 CA PHE A 31 6.039 4.571 11.587 1.00 0.79 C ATOM 470 C PHE A 31 5.082 5.596 10.978 1.00 0.71 C ATOM 471 O PHE A 31 4.020 5.854 11.544 1.00 0.89 O ATOM 472 CB PHE A 31 5.616 3.123 11.298 1.00 0.75 C ATOM 473 CG PHE A 31 4.189 2.901 10.843 1.00 0.64 C ATOM 474 CD1 PHE A 31 3.833 3.102 9.499 1.00 1.61 C ATOM 475 CD2 PHE A 31 3.198 2.688 11.809 1.00 1.83 C ATOM 476 CE1 PHE A 31 2.479 3.177 9.136 1.00 1.80 C ATOM 477 CE2 PHE A 31 1.849 2.745 11.444 1.00 2.08 C ATOM 478 CZ PHE A 31 1.484 2.999 10.110 1.00 1.41 C ATOM 0 H PHE A 31 5.423 4.113 13.511 1.00 0.94 H new ATOM 0 HA PHE A 31 7.018 4.742 11.138 1.00 0.79 H new ATOM 0 HB2 PHE A 31 6.281 2.722 10.534 1.00 0.75 H new ATOM 0 HB3 PHE A 31 5.778 2.536 12.202 1.00 0.75 H new ATOM 0 HD1 PHE A 31 4.601 3.199 8.745 1.00 1.61 H new ATOM 0 HD2 PHE A 31 3.474 2.480 12.832 1.00 1.83 H new ATOM 0 HE1 PHE A 31 2.204 3.371 8.110 1.00 1.80 H new ATOM 0 HE2 PHE A 31 1.084 2.593 12.191 1.00 2.08 H new ATOM 0 HZ PHE A 31 0.441 3.057 9.836 1.00 1.41 H new ATOM 488 N GLN A 32 5.427 6.175 9.832 1.00 0.69 N ATOM 489 CA GLN A 32 4.487 6.955 9.044 1.00 0.68 C ATOM 490 C GLN A 32 4.208 6.210 7.753 1.00 0.55 C ATOM 491 O GLN A 32 4.915 5.266 7.394 1.00 0.64 O ATOM 492 CB GLN A 32 5.072 8.338 8.745 1.00 0.96 C ATOM 493 CG GLN A 32 5.037 9.232 9.985 1.00 1.35 C ATOM 494 CD GLN A 32 3.604 9.561 10.401 1.00 2.93 C ATOM 495 OE1 GLN A 32 2.722 9.713 9.559 1.00 4.19 O ATOM 496 NE2 GLN A 32 3.347 9.655 11.695 1.00 3.78 N ATOM 0 H GLN A 32 6.362 6.116 9.428 1.00 0.69 H new ATOM 0 HA GLN A 32 3.559 7.092 9.598 1.00 0.68 H new ATOM 0 HB2 GLN A 32 6.100 8.234 8.397 1.00 0.96 H new ATOM 0 HB3 GLN A 32 4.509 8.808 7.939 1.00 0.96 H new ATOM 0 HG2 GLN A 32 5.550 8.734 10.808 1.00 1.35 H new ATOM 0 HG3 GLN A 32 5.579 10.156 9.784 1.00 1.35 H new ATOM 0 HE21 GLN A 32 4.096 9.525 12.375 1.00 3.78 H new ATOM 0 HE22 GLN A 32 2.399 9.858 12.013 1.00 3.78 H new ATOM 505 N TYR A 33 3.181 6.651 7.037 1.00 0.60 N ATOM 506 CA TYR A 33 3.048 6.333 5.637 1.00 0.49 C ATOM 507 C TYR A 33 3.232 7.640 4.877 1.00 0.47 C ATOM 508 O TYR A 33 2.797 8.689 5.367 1.00 0.67 O ATOM 509 CB TYR A 33 1.653 5.731 5.369 1.00 0.70 C ATOM 510 CG TYR A 33 0.510 6.712 5.178 1.00 0.65 C ATOM 511 CD1 TYR A 33 0.320 7.325 3.926 1.00 2.13 C ATOM 512 CD2 TYR A 33 -0.336 7.046 6.250 1.00 1.76 C ATOM 513 CE1 TYR A 33 -0.723 8.245 3.742 1.00 2.17 C ATOM 514 CE2 TYR A 33 -1.383 7.960 6.054 1.00 1.81 C ATOM 515 CZ TYR A 33 -1.617 8.499 4.782 1.00 0.88 C ATOM 516 OH TYR A 33 -2.648 9.367 4.579 1.00 1.12 O ATOM 0 H TYR A 33 2.431 7.231 7.412 1.00 0.60 H new ATOM 0 HA TYR A 33 3.786 5.597 5.318 1.00 0.49 H new ATOM 0 HB2 TYR A 33 1.718 5.107 4.478 1.00 0.70 H new ATOM 0 HB3 TYR A 33 1.401 5.073 6.201 1.00 0.70 H new ATOM 0 HD1 TYR A 33 0.979 7.087 3.104 1.00 2.13 H new ATOM 0 HD2 TYR A 33 -0.181 6.601 7.222 1.00 1.76 H new ATOM 0 HE1 TYR A 33 -0.833 8.756 2.797 1.00 2.17 H new ATOM 0 HE2 TYR A 33 -2.009 8.248 6.885 1.00 1.81 H new ATOM 0 HH TYR A 33 -3.183 9.437 5.397 1.00 1.12 H new ATOM 526 N GLN A 34 3.794 7.601 3.675 1.00 0.74 N ATOM 527 CA GLN A 34 3.689 8.646 2.712 1.00 0.78 C ATOM 528 C GLN A 34 3.016 8.034 1.491 1.00 0.83 C ATOM 529 O GLN A 34 3.233 6.866 1.173 1.00 1.03 O ATOM 530 CB GLN A 34 5.076 9.148 2.375 1.00 0.96 C ATOM 531 CG GLN A 34 6.105 8.085 1.983 1.00 2.47 C ATOM 532 CD GLN A 34 7.408 8.740 1.540 1.00 3.16 C ATOM 533 OE1 GLN A 34 8.495 8.375 1.977 1.00 4.31 O ATOM 534 NE2 GLN A 34 7.329 9.723 0.652 1.00 3.12 N ATOM 0 H GLN A 34 4.349 6.809 3.351 1.00 0.74 H new ATOM 0 HA GLN A 34 3.111 9.493 3.080 1.00 0.78 H new ATOM 0 HB2 GLN A 34 4.992 9.861 1.555 1.00 0.96 H new ATOM 0 HB3 GLN A 34 5.460 9.695 3.236 1.00 0.96 H new ATOM 0 HG2 GLN A 34 6.293 7.423 2.829 1.00 2.47 H new ATOM 0 HG3 GLN A 34 5.709 7.467 1.177 1.00 2.47 H new ATOM 0 HE21 GLN A 34 6.419 10.017 0.296 1.00 3.12 H new ATOM 0 HE22 GLN A 34 8.178 10.184 0.325 1.00 3.12 H new ATOM 543 N TYR A 35 2.176 8.803 0.825 1.00 0.80 N ATOM 544 CA TYR A 35 1.345 8.319 -0.255 1.00 0.77 C ATOM 545 C TYR A 35 1.807 8.938 -1.571 1.00 0.75 C ATOM 546 O TYR A 35 2.461 9.984 -1.587 1.00 1.02 O ATOM 547 CB TYR A 35 -0.124 8.551 0.129 1.00 0.80 C ATOM 548 CG TYR A 35 -1.151 8.191 -0.914 1.00 0.82 C ATOM 549 CD1 TYR A 35 -1.275 9.024 -2.039 1.00 2.16 C ATOM 550 CD2 TYR A 35 -2.088 7.164 -0.726 1.00 1.80 C ATOM 551 CE1 TYR A 35 -2.008 8.580 -3.142 1.00 2.35 C ATOM 552 CE2 TYR A 35 -2.833 6.715 -1.830 1.00 1.87 C ATOM 553 CZ TYR A 35 -2.700 7.368 -3.066 1.00 1.38 C ATOM 554 OH TYR A 35 -3.292 6.864 -4.176 1.00 1.95 O ATOM 0 H TYR A 35 2.052 9.796 1.024 1.00 0.80 H new ATOM 0 HA TYR A 35 1.440 7.245 -0.417 1.00 0.77 H new ATOM 0 HB2 TYR A 35 -0.337 7.977 1.031 1.00 0.80 H new ATOM 0 HB3 TYR A 35 -0.249 9.603 0.384 1.00 0.80 H new ATOM 0 HD1 TYR A 35 -0.808 9.998 -2.051 1.00 2.16 H new ATOM 0 HD2 TYR A 35 -2.234 6.726 0.250 1.00 1.80 H new ATOM 0 HE1 TYR A 35 -2.040 9.169 -4.047 1.00 2.35 H new ATOM 0 HE2 TYR A 35 -3.503 5.874 -1.728 1.00 1.87 H new ATOM 0 HH TYR A 35 -2.948 7.326 -4.969 1.00 1.95 H new ATOM 564 N VAL A 36 1.522 8.238 -2.665 1.00 0.62 N ATOM 565 CA VAL A 36 1.959 8.499 -4.016 1.00 0.67 C ATOM 566 C VAL A 36 0.806 8.061 -4.925 1.00 0.71 C ATOM 567 O VAL A 36 0.338 6.929 -4.808 1.00 0.89 O ATOM 568 CB VAL A 36 3.233 7.657 -4.244 1.00 0.67 C ATOM 569 CG1 VAL A 36 3.596 7.574 -5.733 1.00 0.85 C ATOM 570 CG2 VAL A 36 4.405 8.240 -3.448 1.00 0.87 C ATOM 0 H VAL A 36 0.931 7.408 -2.616 1.00 0.62 H new ATOM 0 HA VAL A 36 2.197 9.544 -4.217 1.00 0.67 H new ATOM 0 HB VAL A 36 3.028 6.646 -3.893 1.00 0.67 H new ATOM 0 HG11 VAL A 36 4.498 6.974 -5.855 1.00 0.85 H new ATOM 0 HG12 VAL A 36 2.776 7.112 -6.282 1.00 0.85 H new ATOM 0 HG13 VAL A 36 3.773 8.577 -6.121 1.00 0.85 H new ATOM 0 HG21 VAL A 36 5.296 7.636 -3.618 1.00 0.87 H new ATOM 0 HG22 VAL A 36 4.592 9.263 -3.773 1.00 0.87 H new ATOM 0 HG23 VAL A 36 4.161 8.236 -2.386 1.00 0.87 H new ATOM 580 N ASP A 37 0.339 8.910 -5.843 1.00 0.89 N ATOM 581 CA ASP A 37 -0.411 8.428 -6.996 1.00 1.09 C ATOM 582 C ASP A 37 0.557 8.137 -8.109 1.00 1.01 C ATOM 583 O ASP A 37 1.150 9.048 -8.688 1.00 1.00 O ATOM 584 CB ASP A 37 -1.557 9.316 -7.499 1.00 1.56 C ATOM 585 CG ASP A 37 -2.707 9.428 -6.541 1.00 2.00 C ATOM 586 OD1 ASP A 37 -3.370 8.392 -6.328 1.00 2.95 O ATOM 587 OD2 ASP A 37 -2.997 10.547 -6.078 1.00 2.49 O ATOM 0 H ASP A 37 0.467 9.921 -5.809 1.00 0.89 H new ATOM 0 HA ASP A 37 -0.926 7.532 -6.649 1.00 1.09 H new ATOM 0 HB2 ASP A 37 -1.168 10.314 -7.702 1.00 1.56 H new ATOM 0 HB3 ASP A 37 -1.923 8.918 -8.445 1.00 1.56 H new ATOM 592 N ILE A 38 0.648 6.860 -8.446 1.00 1.20 N ATOM 593 CA ILE A 38 1.262 6.408 -9.672 1.00 1.23 C ATOM 594 C ILE A 38 0.619 7.162 -10.846 1.00 1.26 C ATOM 595 O ILE A 38 1.325 7.779 -11.645 1.00 1.08 O ATOM 596 CB ILE A 38 1.172 4.873 -9.736 1.00 1.58 C ATOM 597 CG1 ILE A 38 -0.256 4.309 -9.846 1.00 1.92 C ATOM 598 CG2 ILE A 38 1.873 4.278 -8.509 1.00 1.66 C ATOM 599 CD1 ILE A 38 -0.584 3.936 -11.296 1.00 1.87 C ATOM 0 H ILE A 38 0.291 6.103 -7.864 1.00 1.20 H new ATOM 0 HA ILE A 38 2.327 6.636 -9.723 1.00 1.23 H new ATOM 0 HB ILE A 38 1.667 4.581 -10.662 1.00 1.58 H new ATOM 0 HG12 ILE A 38 -0.355 3.430 -9.209 1.00 1.92 H new ATOM 0 HG13 ILE A 38 -0.972 5.047 -9.485 1.00 1.92 H new ATOM 0 HG21 ILE A 38 1.813 3.190 -8.548 1.00 1.66 H new ATOM 0 HG22 ILE A 38 2.919 4.584 -8.504 1.00 1.66 H new ATOM 0 HG23 ILE A 38 1.386 4.636 -7.602 1.00 1.66 H new ATOM 0 HD11 ILE A 38 -1.598 3.540 -11.349 1.00 1.87 H new ATOM 0 HD12 ILE A 38 -0.507 4.822 -11.926 1.00 1.87 H new ATOM 0 HD13 ILE A 38 0.120 3.180 -11.645 1.00 1.87 H new ATOM 611 N ARG A 39 -0.716 7.267 -10.851 1.00 1.69 N ATOM 612 CA ARG A 39 -1.483 8.021 -11.839 1.00 1.89 C ATOM 613 C ARG A 39 -1.402 9.545 -11.642 1.00 1.89 C ATOM 614 O ARG A 39 -2.350 10.261 -11.960 1.00 2.57 O ATOM 615 CB ARG A 39 -2.953 7.539 -11.909 1.00 2.59 C ATOM 616 CG ARG A 39 -3.198 6.028 -11.736 1.00 4.02 C ATOM 617 CD ARG A 39 -4.681 5.676 -11.968 1.00 4.59 C ATOM 618 NE ARG A 39 -4.940 4.216 -11.957 1.00 5.86 N ATOM 619 CZ ARG A 39 -5.629 3.523 -11.028 1.00 6.89 C ATOM 620 NH1 ARG A 39 -5.957 4.104 -9.875 1.00 7.01 N ATOM 621 NH2 ARG A 39 -5.970 2.251 -11.251 1.00 8.14 N ATOM 0 H ARG A 39 -1.303 6.817 -10.149 1.00 1.69 H new ATOM 0 HA ARG A 39 -1.013 7.815 -12.800 1.00 1.89 H new ATOM 0 HB2 ARG A 39 -3.520 8.065 -11.141 1.00 2.59 H new ATOM 0 HB3 ARG A 39 -3.364 7.842 -12.872 1.00 2.59 H new ATOM 0 HG2 ARG A 39 -2.575 5.473 -12.437 1.00 4.02 H new ATOM 0 HG3 ARG A 39 -2.901 5.721 -10.733 1.00 4.02 H new ATOM 0 HD2 ARG A 39 -5.286 6.152 -11.197 1.00 4.59 H new ATOM 0 HD3 ARG A 39 -5.001 6.089 -12.925 1.00 4.59 H new ATOM 0 HE ARG A 39 -4.556 3.679 -12.735 1.00 5.86 H new ATOM 0 HH11 ARG A 39 -5.687 5.071 -9.696 1.00 7.01 H new ATOM 0 HH12 ARG A 39 -6.478 3.582 -9.171 1.00 7.01 H new ATOM 0 HH21 ARG A 39 -5.709 1.799 -12.128 1.00 8.14 H new ATOM 0 HH22 ARG A 39 -6.491 1.731 -10.545 1.00 8.14 H new ATOM 635 N ALA A 40 -0.283 10.061 -11.148 1.00 1.63 N ATOM 636 CA ALA A 40 0.013 11.484 -11.046 1.00 1.77 C ATOM 637 C ALA A 40 1.512 11.663 -11.252 1.00 1.50 C ATOM 638 O ALA A 40 1.943 12.516 -12.029 1.00 1.68 O ATOM 639 CB ALA A 40 -0.415 12.031 -9.684 1.00 2.07 C ATOM 0 H ALA A 40 0.473 9.475 -10.793 1.00 1.63 H new ATOM 0 HA ALA A 40 -0.541 12.038 -11.804 1.00 1.77 H new ATOM 0 HB1 ALA A 40 -0.184 13.095 -9.630 1.00 2.07 H new ATOM 0 HB2 ALA A 40 -1.487 11.885 -9.554 1.00 2.07 H new ATOM 0 HB3 ALA A 40 0.121 11.503 -8.895 1.00 2.07 H new ATOM 645 N GLU A 41 2.291 10.779 -10.632 1.00 1.28 N ATOM 646 CA GLU A 41 3.734 10.813 -10.685 1.00 1.53 C ATOM 647 C GLU A 41 4.160 10.369 -12.084 1.00 1.55 C ATOM 648 O GLU A 41 5.043 10.955 -12.699 1.00 2.08 O ATOM 649 CB GLU A 41 4.292 9.858 -9.613 1.00 1.55 C ATOM 650 CG GLU A 41 5.680 10.315 -9.174 1.00 1.80 C ATOM 651 CD GLU A 41 6.505 9.189 -8.593 1.00 2.24 C ATOM 652 OE1 GLU A 41 6.120 8.665 -7.530 1.00 3.04 O ATOM 653 OE2 GLU A 41 7.558 8.876 -9.181 1.00 3.01 O ATOM 0 H GLU A 41 1.922 10.010 -10.072 1.00 1.28 H new ATOM 0 HA GLU A 41 4.118 11.814 -10.489 1.00 1.53 H new ATOM 0 HB2 GLU A 41 3.621 9.831 -8.754 1.00 1.55 H new ATOM 0 HB3 GLU A 41 4.343 8.844 -10.009 1.00 1.55 H new ATOM 0 HG2 GLU A 41 6.205 10.742 -10.028 1.00 1.80 H new ATOM 0 HG3 GLU A 41 5.580 11.108 -8.432 1.00 1.80 H new ATOM 660 N GLY A 42 3.469 9.358 -12.618 1.00 1.22 N ATOM 661 CA GLY A 42 3.692 8.842 -13.953 1.00 1.43 C ATOM 662 C GLY A 42 4.314 7.453 -13.932 1.00 1.57 C ATOM 663 O GLY A 42 4.850 7.005 -14.946 1.00 1.72 O ATOM 0 H GLY A 42 2.726 8.872 -12.116 1.00 1.22 H new ATOM 0 HA2 GLY A 42 2.745 8.807 -14.491 1.00 1.43 H new ATOM 0 HA3 GLY A 42 4.344 9.523 -14.500 1.00 1.43 H new ATOM 667 N ILE A 43 4.171 6.738 -12.820 1.00 1.65 N ATOM 668 CA ILE A 43 4.423 5.309 -12.766 1.00 1.52 C ATOM 669 C ILE A 43 3.115 4.700 -13.257 1.00 1.49 C ATOM 670 O ILE A 43 2.048 5.179 -12.874 1.00 1.68 O ATOM 671 CB ILE A 43 4.777 4.903 -11.319 1.00 1.46 C ATOM 672 CG1 ILE A 43 6.265 5.140 -11.005 1.00 1.69 C ATOM 673 CG2 ILE A 43 4.491 3.418 -11.062 1.00 1.31 C ATOM 674 CD1 ILE A 43 6.738 6.572 -11.268 1.00 1.94 C ATOM 0 H ILE A 43 3.876 7.139 -11.930 1.00 1.65 H new ATOM 0 HA ILE A 43 5.264 4.972 -13.372 1.00 1.52 H new ATOM 0 HB ILE A 43 4.153 5.527 -10.679 1.00 1.46 H new ATOM 0 HG12 ILE A 43 6.448 4.894 -9.959 1.00 1.69 H new ATOM 0 HG13 ILE A 43 6.865 4.455 -11.603 1.00 1.69 H new ATOM 0 HG21 ILE A 43 4.753 3.170 -10.033 1.00 1.31 H new ATOM 0 HG22 ILE A 43 3.432 3.218 -11.225 1.00 1.31 H new ATOM 0 HG23 ILE A 43 5.085 2.810 -11.744 1.00 1.31 H new ATOM 0 HD11 ILE A 43 7.797 6.656 -11.022 1.00 1.94 H new ATOM 0 HD12 ILE A 43 6.589 6.817 -12.320 1.00 1.94 H new ATOM 0 HD13 ILE A 43 6.166 7.264 -10.650 1.00 1.94 H new ATOM 686 N THR A 44 3.163 3.718 -14.153 1.00 1.34 N ATOM 687 CA THR A 44 1.938 3.153 -14.688 1.00 1.44 C ATOM 688 C THR A 44 1.508 1.943 -13.863 1.00 1.27 C ATOM 689 O THR A 44 2.202 1.491 -12.954 1.00 1.08 O ATOM 690 CB THR A 44 2.068 2.853 -16.184 1.00 1.46 C ATOM 691 OG1 THR A 44 2.824 1.684 -16.447 1.00 1.09 O ATOM 692 CG2 THR A 44 2.617 4.045 -16.971 1.00 1.76 C ATOM 0 H THR A 44 4.023 3.306 -14.516 1.00 1.34 H new ATOM 0 HA THR A 44 1.141 3.891 -14.605 1.00 1.44 H new ATOM 0 HB THR A 44 1.052 2.665 -16.532 1.00 1.46 H new ATOM 0 HG1 THR A 44 2.874 1.538 -17.415 1.00 1.09 H new ATOM 0 HG21 THR A 44 2.690 3.782 -18.026 1.00 1.76 H new ATOM 0 HG22 THR A 44 1.947 4.897 -16.855 1.00 1.76 H new ATOM 0 HG23 THR A 44 3.605 4.307 -16.593 1.00 1.76 H new ATOM 700 N LYS A 45 0.334 1.412 -14.178 1.00 1.43 N ATOM 701 CA LYS A 45 -0.214 0.257 -13.517 1.00 1.46 C ATOM 702 C LYS A 45 0.576 -0.996 -13.868 1.00 1.26 C ATOM 703 O LYS A 45 0.778 -1.867 -13.020 1.00 1.20 O ATOM 704 CB LYS A 45 -1.665 0.142 -13.959 1.00 1.89 C ATOM 705 CG LYS A 45 -2.446 -0.759 -13.018 1.00 1.74 C ATOM 706 CD LYS A 45 -2.425 -2.205 -13.516 1.00 1.81 C ATOM 707 CE LYS A 45 -3.075 -3.090 -12.460 1.00 2.67 C ATOM 708 NZ LYS A 45 -2.168 -3.367 -11.327 1.00 4.48 N ATOM 0 H LYS A 45 -0.266 1.785 -14.913 1.00 1.43 H new ATOM 0 HA LYS A 45 -0.154 0.363 -12.434 1.00 1.46 H new ATOM 0 HB2 LYS A 45 -2.122 1.131 -13.985 1.00 1.89 H new ATOM 0 HB3 LYS A 45 -1.711 -0.256 -14.973 1.00 1.89 H new ATOM 0 HG2 LYS A 45 -2.018 -0.707 -12.017 1.00 1.74 H new ATOM 0 HG3 LYS A 45 -3.476 -0.410 -12.942 1.00 1.74 H new ATOM 0 HD2 LYS A 45 -2.961 -2.288 -14.462 1.00 1.81 H new ATOM 0 HD3 LYS A 45 -1.400 -2.527 -13.701 1.00 1.81 H new ATOM 0 HE2 LYS A 45 -3.979 -2.606 -12.090 1.00 2.67 H new ATOM 0 HE3 LYS A 45 -3.381 -4.031 -12.916 1.00 2.67 H new ATOM 0 HZ1 LYS A 45 -1.683 -4.273 -11.484 1.00 4.48 H new ATOM 0 HZ2 LYS A 45 -1.464 -2.606 -11.252 1.00 4.48 H new ATOM 0 HZ3 LYS A 45 -2.718 -3.417 -10.446 1.00 4.48 H new ATOM 722 N GLU A 46 0.952 -1.119 -15.139 1.00 1.28 N ATOM 723 CA GLU A 46 1.771 -2.245 -15.553 1.00 1.19 C ATOM 724 C GLU A 46 3.098 -2.144 -14.786 1.00 0.96 C ATOM 725 O GLU A 46 3.517 -3.116 -14.157 1.00 1.04 O ATOM 726 CB GLU A 46 1.947 -2.301 -17.081 1.00 1.16 C ATOM 727 CG GLU A 46 3.075 -3.290 -17.410 1.00 1.55 C ATOM 728 CD GLU A 46 3.100 -3.805 -18.830 1.00 1.90 C ATOM 729 OE1 GLU A 46 2.026 -4.016 -19.433 1.00 2.59 O ATOM 730 OE2 GLU A 46 4.221 -4.090 -19.294 1.00 2.93 O ATOM 0 H GLU A 46 0.707 -0.466 -15.883 1.00 1.28 H new ATOM 0 HA GLU A 46 1.285 -3.189 -15.308 1.00 1.19 H new ATOM 0 HB2 GLU A 46 1.018 -2.615 -17.557 1.00 1.16 H new ATOM 0 HB3 GLU A 46 2.186 -1.311 -17.470 1.00 1.16 H new ATOM 0 HG2 GLU A 46 4.029 -2.807 -17.201 1.00 1.55 H new ATOM 0 HG3 GLU A 46 2.995 -4.142 -16.735 1.00 1.55 H new ATOM 737 N ASP A 47 3.724 -0.958 -14.809 1.00 0.79 N ATOM 738 CA ASP A 47 4.989 -0.726 -14.115 1.00 0.67 C ATOM 739 C ASP A 47 4.870 -1.204 -12.676 1.00 0.61 C ATOM 740 O ASP A 47 5.693 -1.977 -12.207 1.00 0.66 O ATOM 741 CB ASP A 47 5.362 0.752 -14.090 1.00 0.72 C ATOM 742 CG ASP A 47 6.638 0.932 -13.282 1.00 0.87 C ATOM 743 OD1 ASP A 47 6.554 1.061 -12.048 1.00 1.63 O ATOM 744 OD2 ASP A 47 7.706 0.955 -13.926 1.00 1.65 O ATOM 0 H ASP A 47 3.367 -0.142 -15.306 1.00 0.79 H new ATOM 0 HA ASP A 47 5.762 -1.275 -14.654 1.00 0.67 H new ATOM 0 HB2 ASP A 47 5.506 1.120 -15.106 1.00 0.72 H new ATOM 0 HB3 ASP A 47 4.553 1.336 -13.650 1.00 0.72 H new ATOM 749 N LEU A 48 3.793 -0.793 -12.010 1.00 0.60 N ATOM 750 CA LEU A 48 3.460 -1.199 -10.664 1.00 0.61 C ATOM 751 C LEU A 48 3.644 -2.689 -10.418 1.00 0.61 C ATOM 752 O LEU A 48 4.150 -3.072 -9.372 1.00 0.72 O ATOM 753 CB LEU A 48 2.006 -0.822 -10.377 1.00 0.67 C ATOM 754 CG LEU A 48 1.953 0.333 -9.399 1.00 0.83 C ATOM 755 CD1 LEU A 48 0.497 0.800 -9.313 1.00 0.99 C ATOM 756 CD2 LEU A 48 2.450 -0.139 -8.025 1.00 1.16 C ATOM 0 H LEU A 48 3.113 -0.148 -12.413 1.00 0.60 H new ATOM 0 HA LEU A 48 4.148 -0.681 -9.996 1.00 0.61 H new ATOM 0 HB2 LEU A 48 1.503 -0.547 -11.304 1.00 0.67 H new ATOM 0 HB3 LEU A 48 1.473 -1.680 -9.968 1.00 0.67 H new ATOM 0 HG LEU A 48 2.589 1.155 -9.727 1.00 0.83 H new ATOM 0 HD11 LEU A 48 0.423 1.634 -8.615 1.00 0.99 H new ATOM 0 HD12 LEU A 48 0.159 1.121 -10.298 1.00 0.99 H new ATOM 0 HD13 LEU A 48 -0.129 -0.022 -8.965 1.00 0.99 H new ATOM 0 HD21 LEU A 48 2.413 0.691 -7.320 1.00 1.16 H new ATOM 0 HD22 LEU A 48 1.814 -0.949 -7.667 1.00 1.16 H new ATOM 0 HD23 LEU A 48 3.477 -0.495 -8.112 1.00 1.16 H new ATOM 768 N GLN A 49 3.199 -3.536 -11.338 1.00 0.59 N ATOM 769 CA GLN A 49 3.384 -4.971 -11.252 1.00 0.60 C ATOM 770 C GLN A 49 4.874 -5.337 -11.295 1.00 0.58 C ATOM 771 O GLN A 49 5.346 -6.192 -10.540 1.00 0.62 O ATOM 772 CB GLN A 49 2.504 -5.600 -12.344 1.00 0.67 C ATOM 773 CG GLN A 49 3.236 -6.427 -13.412 1.00 0.73 C ATOM 774 CD GLN A 49 2.315 -6.748 -14.582 1.00 1.00 C ATOM 775 OE1 GLN A 49 2.625 -6.480 -15.741 1.00 1.73 O ATOM 776 NE2 GLN A 49 1.130 -7.277 -14.311 1.00 0.99 N ATOM 0 H GLN A 49 2.694 -3.238 -12.173 1.00 0.59 H new ATOM 0 HA GLN A 49 3.060 -5.381 -10.296 1.00 0.60 H new ATOM 0 HB2 GLN A 49 1.765 -6.240 -11.862 1.00 0.67 H new ATOM 0 HB3 GLN A 49 1.956 -4.802 -12.845 1.00 0.67 H new ATOM 0 HG2 GLN A 49 4.106 -5.876 -13.770 1.00 0.73 H new ATOM 0 HG3 GLN A 49 3.605 -7.353 -12.970 1.00 0.73 H new ATOM 0 HE21 GLN A 49 0.878 -7.497 -13.347 1.00 0.99 H new ATOM 0 HE22 GLN A 49 0.470 -7.464 -15.066 1.00 0.99 H new ATOM 785 N GLN A 50 5.638 -4.676 -12.158 1.00 0.57 N ATOM 786 CA GLN A 50 7.079 -4.837 -12.211 1.00 0.63 C ATOM 787 C GLN A 50 7.662 -4.454 -10.847 1.00 0.75 C ATOM 788 O GLN A 50 8.308 -5.263 -10.194 1.00 0.95 O ATOM 789 CB GLN A 50 7.657 -3.994 -13.356 1.00 0.72 C ATOM 790 CG GLN A 50 8.852 -4.698 -13.996 1.00 1.06 C ATOM 791 CD GLN A 50 9.584 -3.755 -14.938 1.00 2.18 C ATOM 792 OE1 GLN A 50 9.205 -3.605 -16.091 1.00 2.79 O ATOM 793 NE2 GLN A 50 10.624 -3.089 -14.467 1.00 3.63 N ATOM 0 H GLN A 50 5.271 -4.013 -12.840 1.00 0.57 H new ATOM 0 HA GLN A 50 7.348 -5.873 -12.417 1.00 0.63 H new ATOM 0 HB2 GLN A 50 6.888 -3.817 -14.108 1.00 0.72 H new ATOM 0 HB3 GLN A 50 7.963 -3.019 -12.977 1.00 0.72 H new ATOM 0 HG2 GLN A 50 9.533 -5.048 -13.221 1.00 1.06 H new ATOM 0 HG3 GLN A 50 8.513 -5.578 -14.543 1.00 1.06 H new ATOM 0 HE21 GLN A 50 10.924 -3.228 -13.502 1.00 3.63 H new ATOM 0 HE22 GLN A 50 11.126 -2.436 -15.068 1.00 3.63 H new ATOM 802 N LYS A 51 7.358 -3.250 -10.370 1.00 0.76 N ATOM 803 CA LYS A 51 7.768 -2.708 -9.084 1.00 0.99 C ATOM 804 C LYS A 51 7.384 -3.654 -7.939 1.00 1.05 C ATOM 805 O LYS A 51 8.155 -3.854 -7.002 1.00 1.28 O ATOM 806 CB LYS A 51 7.062 -1.349 -8.912 1.00 1.10 C ATOM 807 CG LYS A 51 7.940 -0.140 -9.259 1.00 1.52 C ATOM 808 CD LYS A 51 8.485 0.545 -7.999 1.00 1.42 C ATOM 809 CE LYS A 51 9.308 -0.413 -7.129 1.00 2.33 C ATOM 810 NZ LYS A 51 9.555 0.130 -5.782 1.00 3.19 N ATOM 0 H LYS A 51 6.788 -2.593 -10.902 1.00 0.76 H new ATOM 0 HA LYS A 51 8.851 -2.590 -9.055 1.00 0.99 H new ATOM 0 HB2 LYS A 51 6.172 -1.331 -9.542 1.00 1.10 H new ATOM 0 HB3 LYS A 51 6.724 -1.255 -7.880 1.00 1.10 H new ATOM 0 HG2 LYS A 51 8.771 -0.462 -9.887 1.00 1.52 H new ATOM 0 HG3 LYS A 51 7.360 0.576 -9.841 1.00 1.52 H new ATOM 0 HD2 LYS A 51 9.105 1.394 -8.288 1.00 1.42 H new ATOM 0 HD3 LYS A 51 7.654 0.941 -7.415 1.00 1.42 H new ATOM 0 HE2 LYS A 51 8.784 -1.365 -7.044 1.00 2.33 H new ATOM 0 HE3 LYS A 51 10.261 -0.616 -7.617 1.00 2.33 H new ATOM 0 HZ1 LYS A 51 10.114 -0.551 -5.230 1.00 3.19 H new ATOM 0 HZ2 LYS A 51 10.078 1.025 -5.859 1.00 3.19 H new ATOM 0 HZ3 LYS A 51 8.647 0.300 -5.304 1.00 3.19 H new ATOM 824 N ALA A 52 6.177 -4.207 -7.993 1.00 0.93 N ATOM 825 CA ALA A 52 5.661 -5.165 -7.031 1.00 1.02 C ATOM 826 C ALA A 52 6.461 -6.461 -7.069 1.00 1.03 C ATOM 827 O ALA A 52 6.489 -7.210 -6.089 1.00 1.43 O ATOM 828 CB ALA A 52 4.197 -5.463 -7.342 1.00 0.98 C ATOM 0 H ALA A 52 5.511 -3.991 -8.735 1.00 0.93 H new ATOM 0 HA ALA A 52 5.749 -4.733 -6.034 1.00 1.02 H new ATOM 0 HB1 ALA A 52 3.811 -6.182 -6.620 1.00 0.98 H new ATOM 0 HB2 ALA A 52 3.618 -4.542 -7.282 1.00 0.98 H new ATOM 0 HB3 ALA A 52 4.116 -5.878 -8.346 1.00 0.98 H new ATOM 834 N GLY A 53 7.061 -6.737 -8.225 1.00 0.74 N ATOM 835 CA GLY A 53 7.804 -7.945 -8.494 1.00 0.75 C ATOM 836 C GLY A 53 6.851 -9.124 -8.554 1.00 0.78 C ATOM 837 O GLY A 53 7.235 -10.221 -8.148 1.00 1.00 O ATOM 0 H GLY A 53 7.037 -6.098 -9.020 1.00 0.74 H new ATOM 0 HA2 GLY A 53 8.342 -7.851 -9.437 1.00 0.75 H new ATOM 0 HA3 GLY A 53 8.550 -8.106 -7.716 1.00 0.75 H new ATOM 841 N LYS A 54 5.625 -8.890 -9.035 1.00 0.75 N ATOM 842 CA LYS A 54 4.628 -9.925 -9.260 1.00 0.95 C ATOM 843 C LYS A 54 3.513 -9.355 -10.142 1.00 0.80 C ATOM 844 O LYS A 54 3.291 -8.142 -10.100 1.00 0.64 O ATOM 845 CB LYS A 54 4.099 -10.467 -7.918 1.00 1.23 C ATOM 846 CG LYS A 54 3.262 -9.487 -7.093 1.00 1.57 C ATOM 847 CD LYS A 54 2.997 -10.040 -5.682 1.00 1.39 C ATOM 848 CE LYS A 54 2.358 -11.441 -5.663 1.00 2.16 C ATOM 849 NZ LYS A 54 3.337 -12.547 -5.569 1.00 3.09 N ATOM 0 H LYS A 54 5.299 -7.956 -9.281 1.00 0.75 H new ATOM 0 HA LYS A 54 5.075 -10.772 -9.781 1.00 0.95 H new ATOM 0 HB2 LYS A 54 3.497 -11.354 -8.117 1.00 1.23 H new ATOM 0 HB3 LYS A 54 4.949 -10.788 -7.316 1.00 1.23 H new ATOM 0 HG2 LYS A 54 3.781 -8.531 -7.021 1.00 1.57 H new ATOM 0 HG3 LYS A 54 2.314 -9.298 -7.597 1.00 1.57 H new ATOM 0 HD2 LYS A 54 3.939 -10.075 -5.135 1.00 1.39 H new ATOM 0 HD3 LYS A 54 2.345 -9.348 -5.149 1.00 1.39 H new ATOM 0 HE2 LYS A 54 1.671 -11.505 -4.819 1.00 2.16 H new ATOM 0 HE3 LYS A 54 1.764 -11.571 -6.568 1.00 2.16 H new ATOM 0 HZ1 LYS A 54 2.885 -13.375 -5.131 1.00 3.09 H new ATOM 0 HZ2 LYS A 54 3.670 -12.798 -6.522 1.00 3.09 H new ATOM 0 HZ3 LYS A 54 4.145 -12.247 -4.988 1.00 3.09 H new ATOM 863 N PRO A 55 2.784 -10.183 -10.909 1.00 0.98 N ATOM 864 CA PRO A 55 1.722 -9.728 -11.797 1.00 0.97 C ATOM 865 C PRO A 55 0.480 -9.265 -11.028 1.00 0.92 C ATOM 866 O PRO A 55 -0.589 -9.880 -11.122 1.00 1.18 O ATOM 867 CB PRO A 55 1.430 -10.914 -12.723 1.00 1.27 C ATOM 868 CG PRO A 55 1.875 -12.134 -11.919 1.00 1.44 C ATOM 869 CD PRO A 55 3.061 -11.594 -11.126 1.00 1.34 C ATOM 0 HA PRO A 55 2.027 -8.849 -12.365 1.00 0.97 H new ATOM 0 HB2 PRO A 55 0.372 -10.969 -12.978 1.00 1.27 H new ATOM 0 HB3 PRO A 55 1.980 -10.832 -13.661 1.00 1.27 H new ATOM 0 HG2 PRO A 55 1.083 -12.500 -11.266 1.00 1.44 H new ATOM 0 HG3 PRO A 55 2.163 -12.963 -12.566 1.00 1.44 H new ATOM 0 HD2 PRO A 55 3.170 -12.121 -10.178 1.00 1.34 H new ATOM 0 HD3 PRO A 55 3.993 -11.730 -11.675 1.00 1.34 H new ATOM 877 N VAL A 56 0.583 -8.179 -10.262 1.00 0.75 N ATOM 878 CA VAL A 56 -0.560 -7.658 -9.540 1.00 0.75 C ATOM 879 C VAL A 56 -1.465 -6.828 -10.435 1.00 0.76 C ATOM 880 O VAL A 56 -1.088 -5.797 -10.996 1.00 1.12 O ATOM 881 CB VAL A 56 -0.216 -6.992 -8.211 1.00 0.84 C ATOM 882 CG1 VAL A 56 0.962 -6.017 -8.286 1.00 0.95 C ATOM 883 CG2 VAL A 56 -1.432 -6.326 -7.565 1.00 1.47 C ATOM 0 H VAL A 56 1.445 -7.650 -10.131 1.00 0.75 H new ATOM 0 HA VAL A 56 -1.144 -8.527 -9.238 1.00 0.75 H new ATOM 0 HB VAL A 56 0.108 -7.812 -7.569 1.00 0.84 H new ATOM 0 HG11 VAL A 56 1.142 -5.587 -7.301 1.00 0.95 H new ATOM 0 HG12 VAL A 56 1.854 -6.549 -8.618 1.00 0.95 H new ATOM 0 HG13 VAL A 56 0.730 -5.220 -8.993 1.00 0.95 H new ATOM 0 HG21 VAL A 56 -1.137 -5.866 -6.622 1.00 1.47 H new ATOM 0 HG22 VAL A 56 -1.826 -5.561 -8.234 1.00 1.47 H new ATOM 0 HG23 VAL A 56 -2.201 -7.076 -7.378 1.00 1.47 H new ATOM 893 N GLU A 57 -2.702 -7.293 -10.489 1.00 0.81 N ATOM 894 CA GLU A 57 -3.774 -6.740 -11.301 1.00 0.99 C ATOM 895 C GLU A 57 -4.419 -5.579 -10.554 1.00 0.81 C ATOM 896 O GLU A 57 -4.950 -4.656 -11.161 1.00 1.21 O ATOM 897 CB GLU A 57 -4.780 -7.858 -11.573 1.00 1.46 C ATOM 898 CG GLU A 57 -6.031 -7.453 -12.355 1.00 2.55 C ATOM 899 CD GLU A 57 -6.933 -8.650 -12.526 1.00 3.74 C ATOM 900 OE1 GLU A 57 -7.233 -9.304 -11.500 1.00 5.32 O ATOM 901 OE2 GLU A 57 -7.280 -8.958 -13.683 1.00 3.86 O ATOM 0 H GLU A 57 -3.000 -8.102 -9.944 1.00 0.81 H new ATOM 0 HA GLU A 57 -3.399 -6.358 -12.251 1.00 0.99 H new ATOM 0 HB2 GLU A 57 -4.273 -8.652 -12.122 1.00 1.46 H new ATOM 0 HB3 GLU A 57 -5.092 -8.280 -10.618 1.00 1.46 H new ATOM 0 HG2 GLU A 57 -6.560 -6.659 -11.828 1.00 2.55 H new ATOM 0 HG3 GLU A 57 -5.749 -7.055 -13.330 1.00 2.55 H new ATOM 908 N THR A 58 -4.374 -5.591 -9.231 1.00 0.81 N ATOM 909 CA THR A 58 -5.148 -4.662 -8.443 1.00 0.91 C ATOM 910 C THR A 58 -4.402 -3.336 -8.252 1.00 1.15 C ATOM 911 O THR A 58 -3.334 -3.129 -8.842 1.00 1.64 O ATOM 912 CB THR A 58 -5.531 -5.401 -7.155 1.00 1.04 C ATOM 913 OG1 THR A 58 -4.396 -6.043 -6.604 1.00 1.25 O ATOM 914 CG2 THR A 58 -6.534 -6.496 -7.546 1.00 1.02 C ATOM 0 H THR A 58 -3.806 -6.238 -8.685 1.00 0.81 H new ATOM 0 HA THR A 58 -6.067 -4.352 -8.940 1.00 0.91 H new ATOM 0 HB THR A 58 -5.940 -4.697 -6.430 1.00 1.04 H new ATOM 0 HG1 THR A 58 -4.652 -6.510 -5.781 1.00 1.25 H new ATOM 0 HG21 THR A 58 -6.834 -7.049 -6.656 1.00 1.02 H new ATOM 0 HG22 THR A 58 -7.412 -6.039 -8.003 1.00 1.02 H new ATOM 0 HG23 THR A 58 -6.069 -7.179 -8.257 1.00 1.02 H new ATOM 922 N VAL A 59 -4.994 -2.440 -7.469 1.00 1.04 N ATOM 923 CA VAL A 59 -4.419 -1.305 -6.763 1.00 0.99 C ATOM 924 C VAL A 59 -5.047 -1.380 -5.355 1.00 0.89 C ATOM 925 O VAL A 59 -5.992 -2.157 -5.172 1.00 1.04 O ATOM 926 CB VAL A 59 -4.733 0.023 -7.498 1.00 1.12 C ATOM 927 CG1 VAL A 59 -4.188 0.003 -8.932 1.00 1.47 C ATOM 928 CG2 VAL A 59 -6.220 0.414 -7.508 1.00 1.24 C ATOM 0 H VAL A 59 -5.998 -2.500 -7.296 1.00 1.04 H new ATOM 0 HA VAL A 59 -3.331 -1.336 -6.712 1.00 0.99 H new ATOM 0 HB VAL A 59 -4.223 0.790 -6.916 1.00 1.12 H new ATOM 0 HG11 VAL A 59 -4.423 0.947 -9.424 1.00 1.47 H new ATOM 0 HG12 VAL A 59 -3.107 -0.135 -8.909 1.00 1.47 H new ATOM 0 HG13 VAL A 59 -4.646 -0.817 -9.484 1.00 1.47 H new ATOM 0 HG21 VAL A 59 -6.345 1.355 -8.043 1.00 1.24 H new ATOM 0 HG22 VAL A 59 -6.798 -0.365 -8.005 1.00 1.24 H new ATOM 0 HG23 VAL A 59 -6.573 0.530 -6.483 1.00 1.24 H new ATOM 938 N PRO A 60 -4.601 -0.598 -4.359 1.00 0.74 N ATOM 939 CA PRO A 60 -3.340 0.115 -4.327 1.00 0.68 C ATOM 940 C PRO A 60 -2.210 -0.896 -4.197 1.00 0.63 C ATOM 941 O PRO A 60 -2.439 -2.104 -4.125 1.00 0.71 O ATOM 942 CB PRO A 60 -3.428 0.972 -3.063 1.00 0.64 C ATOM 943 CG PRO A 60 -4.193 0.080 -2.100 1.00 0.65 C ATOM 944 CD PRO A 60 -5.221 -0.542 -3.044 1.00 0.72 C ATOM 0 HA PRO A 60 -3.154 0.713 -5.219 1.00 0.68 H new ATOM 0 HB2 PRO A 60 -2.441 1.228 -2.679 1.00 0.64 H new ATOM 0 HB3 PRO A 60 -3.951 1.910 -3.247 1.00 0.64 H new ATOM 0 HG2 PRO A 60 -3.553 -0.669 -1.633 1.00 0.65 H new ATOM 0 HG3 PRO A 60 -4.661 0.646 -1.294 1.00 0.65 H new ATOM 0 HD2 PRO A 60 -5.503 -1.539 -2.706 1.00 0.72 H new ATOM 0 HD3 PRO A 60 -6.133 0.055 -3.071 1.00 0.72 H new ATOM 952 N GLN A 61 -0.991 -0.385 -4.120 1.00 0.66 N ATOM 953 CA GLN A 61 0.139 -1.132 -3.639 1.00 0.67 C ATOM 954 C GLN A 61 0.715 -0.352 -2.475 1.00 0.61 C ATOM 955 O GLN A 61 1.431 0.625 -2.676 1.00 0.80 O ATOM 956 CB GLN A 61 1.164 -1.342 -4.752 1.00 0.94 C ATOM 957 CG GLN A 61 0.716 -2.437 -5.723 1.00 1.20 C ATOM 958 CD GLN A 61 -0.397 -2.035 -6.678 1.00 1.65 C ATOM 959 OE1 GLN A 61 -0.654 -0.866 -6.942 1.00 3.01 O ATOM 960 NE2 GLN A 61 -1.075 -3.029 -7.224 1.00 1.96 N ATOM 0 H GLN A 61 -0.766 0.571 -4.395 1.00 0.66 H new ATOM 0 HA GLN A 61 -0.156 -2.129 -3.311 1.00 0.67 H new ATOM 0 HB2 GLN A 61 1.310 -0.409 -5.296 1.00 0.94 H new ATOM 0 HB3 GLN A 61 2.126 -1.611 -4.317 1.00 0.94 H new ATOM 0 HG2 GLN A 61 1.578 -2.757 -6.308 1.00 1.20 H new ATOM 0 HG3 GLN A 61 0.384 -3.300 -5.146 1.00 1.20 H new ATOM 0 HE21 GLN A 61 -0.843 -3.994 -6.989 1.00 1.96 H new ATOM 0 HE22 GLN A 61 -1.830 -2.831 -7.880 1.00 1.96 H new ATOM 969 N ILE A 62 0.453 -0.807 -1.258 1.00 0.50 N ATOM 970 CA ILE A 62 1.212 -0.342 -0.124 1.00 0.49 C ATOM 971 C ILE A 62 2.462 -1.211 -0.148 1.00 0.48 C ATOM 972 O ILE A 62 2.382 -2.438 -0.238 1.00 0.61 O ATOM 973 CB ILE A 62 0.397 -0.491 1.173 1.00 0.48 C ATOM 974 CG1 ILE A 62 -0.524 0.728 1.404 1.00 0.53 C ATOM 975 CG2 ILE A 62 1.304 -0.688 2.387 1.00 0.54 C ATOM 976 CD1 ILE A 62 -1.968 0.256 1.504 1.00 0.56 C ATOM 0 H ILE A 62 -0.272 -1.490 -1.040 1.00 0.50 H new ATOM 0 HA ILE A 62 1.464 0.718 -0.167 1.00 0.49 H new ATOM 0 HB ILE A 62 -0.222 -1.380 1.054 1.00 0.48 H new ATOM 0 HG12 ILE A 62 -0.235 1.248 2.317 1.00 0.53 H new ATOM 0 HG13 ILE A 62 -0.418 1.439 0.585 1.00 0.53 H new ATOM 0 HG21 ILE A 62 0.694 -0.789 3.284 1.00 0.54 H new ATOM 0 HG22 ILE A 62 1.903 -1.589 2.252 1.00 0.54 H new ATOM 0 HG23 ILE A 62 1.963 0.174 2.492 1.00 0.54 H new ATOM 0 HD11 ILE A 62 -2.621 1.114 1.667 1.00 0.56 H new ATOM 0 HD12 ILE A 62 -2.252 -0.245 0.579 1.00 0.56 H new ATOM 0 HD13 ILE A 62 -2.067 -0.439 2.338 1.00 0.56 H new ATOM 988 N PHE A 63 3.610 -0.544 -0.139 1.00 0.37 N ATOM 989 CA PHE A 63 4.904 -1.138 0.102 1.00 0.40 C ATOM 990 C PHE A 63 5.215 -0.819 1.558 1.00 0.48 C ATOM 991 O PHE A 63 5.195 0.362 1.913 1.00 0.59 O ATOM 992 CB PHE A 63 5.966 -0.498 -0.809 1.00 0.45 C ATOM 993 CG PHE A 63 5.873 -0.830 -2.291 1.00 0.43 C ATOM 994 CD1 PHE A 63 4.833 -0.302 -3.082 1.00 1.77 C ATOM 995 CD2 PHE A 63 6.859 -1.635 -2.892 1.00 1.71 C ATOM 996 CE1 PHE A 63 4.726 -0.666 -4.436 1.00 1.86 C ATOM 997 CE2 PHE A 63 6.757 -1.990 -4.247 1.00 1.64 C ATOM 998 CZ PHE A 63 5.659 -1.552 -5.004 1.00 0.54 C ATOM 0 H PHE A 63 3.659 0.461 -0.306 1.00 0.37 H new ATOM 0 HA PHE A 63 4.906 -2.209 -0.102 1.00 0.40 H new ATOM 0 HB2 PHE A 63 5.905 0.584 -0.697 1.00 0.45 H new ATOM 0 HB3 PHE A 63 6.950 -0.801 -0.452 1.00 0.45 H new ATOM 0 HD1 PHE A 63 4.118 0.382 -2.648 1.00 1.77 H new ATOM 0 HD2 PHE A 63 7.699 -1.982 -2.308 1.00 1.71 H new ATOM 0 HE1 PHE A 63 3.926 -0.265 -5.041 1.00 1.86 H new ATOM 0 HE2 PHE A 63 7.522 -2.599 -4.706 1.00 1.64 H new ATOM 0 HZ PHE A 63 5.531 -1.895 -6.020 1.00 0.54 H new ATOM 1008 N VAL A 64 5.516 -1.802 2.399 1.00 0.54 N ATOM 1009 CA VAL A 64 6.022 -1.554 3.743 1.00 0.60 C ATOM 1010 C VAL A 64 7.517 -1.819 3.672 1.00 0.74 C ATOM 1011 O VAL A 64 7.912 -2.809 3.070 1.00 0.77 O ATOM 1012 CB VAL A 64 5.340 -2.451 4.787 1.00 0.72 C ATOM 1013 CG1 VAL A 64 5.900 -2.118 6.176 1.00 0.93 C ATOM 1014 CG2 VAL A 64 3.826 -2.221 4.808 1.00 0.70 C ATOM 0 H VAL A 64 5.416 -2.791 2.169 1.00 0.54 H new ATOM 0 HA VAL A 64 5.810 -0.533 4.061 1.00 0.60 H new ATOM 0 HB VAL A 64 5.536 -3.491 4.525 1.00 0.72 H new ATOM 0 HG11 VAL A 64 5.421 -2.751 6.923 1.00 0.93 H new ATOM 0 HG12 VAL A 64 6.975 -2.295 6.187 1.00 0.93 H new ATOM 0 HG13 VAL A 64 5.702 -1.071 6.407 1.00 0.93 H new ATOM 0 HG21 VAL A 64 3.370 -2.869 5.556 1.00 0.70 H new ATOM 0 HG22 VAL A 64 3.620 -1.180 5.056 1.00 0.70 H new ATOM 0 HG23 VAL A 64 3.410 -2.450 3.827 1.00 0.70 H new ATOM 1024 N ASP A 65 8.332 -0.908 4.211 1.00 0.90 N ATOM 1025 CA ASP A 65 9.792 -0.979 4.180 1.00 1.12 C ATOM 1026 C ASP A 65 10.308 -1.553 2.846 1.00 1.33 C ATOM 1027 O ASP A 65 11.070 -2.520 2.784 1.00 2.44 O ATOM 1028 CB ASP A 65 10.282 -1.726 5.425 1.00 1.30 C ATOM 1029 CG ASP A 65 11.786 -1.662 5.551 1.00 1.90 C ATOM 1030 OD1 ASP A 65 12.288 -0.602 5.975 1.00 2.17 O ATOM 1031 OD2 ASP A 65 12.460 -2.666 5.233 1.00 3.42 O ATOM 0 H ASP A 65 7.983 -0.080 4.693 1.00 0.90 H new ATOM 0 HA ASP A 65 10.217 0.024 4.219 1.00 1.12 H new ATOM 0 HB2 ASP A 65 9.822 -1.295 6.314 1.00 1.30 H new ATOM 0 HB3 ASP A 65 9.964 -2.767 5.375 1.00 1.30 H new ATOM 1036 N GLN A 66 9.826 -0.956 1.751 1.00 0.84 N ATOM 1037 CA GLN A 66 10.231 -1.241 0.379 1.00 0.82 C ATOM 1038 C GLN A 66 9.755 -2.612 -0.136 1.00 0.76 C ATOM 1039 O GLN A 66 9.853 -2.864 -1.336 1.00 0.95 O ATOM 1040 CB GLN A 66 11.750 -1.036 0.260 1.00 1.10 C ATOM 1041 CG GLN A 66 12.294 -0.750 -1.148 1.00 1.80 C ATOM 1042 CD GLN A 66 12.350 0.740 -1.465 1.00 2.46 C ATOM 1043 OE1 GLN A 66 11.742 1.206 -2.428 1.00 3.46 O ATOM 1044 NE2 GLN A 66 13.074 1.520 -0.672 1.00 3.19 N ATOM 0 H GLN A 66 9.112 -0.230 1.804 1.00 0.84 H new ATOM 0 HA GLN A 66 9.728 -0.537 -0.284 1.00 0.82 H new ATOM 0 HB2 GLN A 66 12.035 -0.209 0.910 1.00 1.10 H new ATOM 0 HB3 GLN A 66 12.246 -1.928 0.643 1.00 1.10 H new ATOM 0 HG2 GLN A 66 13.294 -1.175 -1.240 1.00 1.80 H new ATOM 0 HG3 GLN A 66 11.666 -1.251 -1.885 1.00 1.80 H new ATOM 0 HE21 GLN A 66 13.572 1.118 0.122 1.00 3.19 H new ATOM 0 HE22 GLN A 66 13.132 2.521 -0.857 1.00 3.19 H new ATOM 1053 N GLN A 67 9.224 -3.495 0.709 1.00 0.70 N ATOM 1054 CA GLN A 67 8.596 -4.733 0.291 1.00 0.70 C ATOM 1055 C GLN A 67 7.194 -4.342 -0.170 1.00 0.51 C ATOM 1056 O GLN A 67 6.421 -3.793 0.612 1.00 0.51 O ATOM 1057 CB GLN A 67 8.567 -5.731 1.469 1.00 0.84 C ATOM 1058 CG GLN A 67 7.450 -6.772 1.310 1.00 0.93 C ATOM 1059 CD GLN A 67 7.361 -7.825 2.412 1.00 1.54 C ATOM 1060 OE1 GLN A 67 7.146 -9.002 2.130 1.00 2.56 O ATOM 1061 NE2 GLN A 67 7.465 -7.451 3.678 1.00 2.61 N ATOM 0 H GLN A 67 9.222 -3.361 1.720 1.00 0.70 H new ATOM 0 HA GLN A 67 9.137 -5.231 -0.514 1.00 0.70 H new ATOM 0 HB2 GLN A 67 9.529 -6.239 1.539 1.00 0.84 H new ATOM 0 HB3 GLN A 67 8.426 -5.187 2.403 1.00 0.84 H new ATOM 0 HG2 GLN A 67 6.496 -6.248 1.256 1.00 0.93 H new ATOM 0 HG3 GLN A 67 7.588 -7.282 0.357 1.00 0.93 H new ATOM 0 HE21 GLN A 67 7.643 -6.473 3.908 1.00 2.61 H new ATOM 0 HE22 GLN A 67 7.367 -8.141 4.423 1.00 2.61 H new ATOM 1070 N HIS A 68 6.849 -4.626 -1.422 1.00 0.46 N ATOM 1071 CA HIS A 68 5.465 -4.621 -1.871 1.00 0.43 C ATOM 1072 C HIS A 68 4.637 -5.529 -0.975 1.00 0.44 C ATOM 1073 O HIS A 68 4.984 -6.699 -0.817 1.00 0.54 O ATOM 1074 CB HIS A 68 5.404 -5.159 -3.299 1.00 0.53 C ATOM 1075 CG HIS A 68 4.001 -5.376 -3.800 1.00 0.61 C ATOM 1076 ND1 HIS A 68 3.265 -6.536 -3.690 1.00 0.85 N ATOM 1077 CD2 HIS A 68 3.233 -4.462 -4.464 1.00 0.69 C ATOM 1078 CE1 HIS A 68 2.090 -6.332 -4.301 1.00 0.89 C ATOM 1079 NE2 HIS A 68 2.028 -5.087 -4.797 1.00 0.84 N ATOM 0 H HIS A 68 7.521 -4.865 -2.151 1.00 0.46 H new ATOM 0 HA HIS A 68 5.074 -3.604 -1.831 1.00 0.43 H new ATOM 0 HB2 HIS A 68 5.915 -4.462 -3.963 1.00 0.53 H new ATOM 0 HB3 HIS A 68 5.948 -6.102 -3.347 1.00 0.53 H new ATOM 0 HD1 HIS A 68 3.561 -7.395 -3.227 1.00 0.85 H new ATOM 0 HD2 HIS A 68 3.507 -3.442 -4.690 1.00 0.69 H new ATOM 0 HE1 HIS A 68 1.303 -7.067 -4.383 1.00 0.89 H new ATOM 1087 N ILE A 69 3.517 -5.023 -0.471 1.00 0.47 N ATOM 1088 CA ILE A 69 2.479 -5.845 0.115 1.00 0.58 C ATOM 1089 C ILE A 69 1.337 -5.952 -0.887 1.00 0.67 C ATOM 1090 O ILE A 69 1.034 -7.048 -1.353 1.00 0.87 O ATOM 1091 CB ILE A 69 2.036 -5.271 1.464 1.00 0.65 C ATOM 1092 CG1 ILE A 69 3.220 -5.066 2.423 1.00 0.72 C ATOM 1093 CG2 ILE A 69 1.012 -6.222 2.081 1.00 0.83 C ATOM 1094 CD1 ILE A 69 3.985 -6.361 2.688 1.00 0.87 C ATOM 0 H ILE A 69 3.308 -4.025 -0.460 1.00 0.47 H new ATOM 0 HA ILE A 69 2.850 -6.848 0.324 1.00 0.58 H new ATOM 0 HB ILE A 69 1.594 -4.289 1.297 1.00 0.65 H new ATOM 0 HG12 ILE A 69 3.900 -4.325 2.003 1.00 0.72 H new ATOM 0 HG13 ILE A 69 2.854 -4.664 3.368 1.00 0.72 H new ATOM 0 HG21 ILE A 69 0.685 -5.829 3.044 1.00 0.83 H new ATOM 0 HG22 ILE A 69 0.154 -6.314 1.416 1.00 0.83 H new ATOM 0 HG23 ILE A 69 1.466 -7.202 2.225 1.00 0.83 H new ATOM 0 HD11 ILE A 69 4.811 -6.162 3.371 1.00 0.87 H new ATOM 0 HD12 ILE A 69 3.314 -7.095 3.134 1.00 0.87 H new ATOM 0 HD13 ILE A 69 4.377 -6.751 1.749 1.00 0.87 H new ATOM 1106 N GLY A 70 0.738 -4.821 -1.263 1.00 0.67 N ATOM 1107 CA GLY A 70 -0.388 -4.806 -2.190 1.00 0.84 C ATOM 1108 C GLY A 70 -1.584 -4.037 -1.633 1.00 0.79 C ATOM 1109 O GLY A 70 -1.417 -2.954 -1.071 1.00 1.09 O ATOM 0 H GLY A 70 1.019 -3.897 -0.935 1.00 0.67 H new ATOM 0 HA2 GLY A 70 -0.075 -4.355 -3.132 1.00 0.84 H new ATOM 0 HA3 GLY A 70 -0.688 -5.830 -2.411 1.00 0.84 H new ATOM 1113 N GLY A 71 -2.784 -4.582 -1.831 1.00 0.77 N ATOM 1114 CA GLY A 71 -4.054 -3.960 -1.496 1.00 0.78 C ATOM 1115 C GLY A 71 -4.425 -4.139 -0.023 1.00 0.64 C ATOM 1116 O GLY A 71 -3.577 -4.423 0.819 1.00 0.67 O ATOM 0 H GLY A 71 -2.897 -5.507 -2.246 1.00 0.77 H new ATOM 0 HA2 GLY A 71 -4.006 -2.896 -1.728 1.00 0.78 H new ATOM 0 HA3 GLY A 71 -4.839 -4.387 -2.119 1.00 0.78 H new ATOM 1120 N TYR A 72 -5.702 -3.939 0.318 1.00 0.63 N ATOM 1121 CA TYR A 72 -6.119 -3.940 1.711 1.00 0.56 C ATOM 1122 C TYR A 72 -6.009 -5.328 2.323 1.00 0.55 C ATOM 1123 O TYR A 72 -5.340 -5.464 3.330 1.00 0.48 O ATOM 1124 CB TYR A 72 -7.556 -3.422 1.875 1.00 0.59 C ATOM 1125 CG TYR A 72 -8.217 -3.823 3.186 1.00 0.53 C ATOM 1126 CD1 TYR A 72 -7.859 -3.183 4.386 1.00 1.32 C ATOM 1127 CD2 TYR A 72 -9.017 -4.982 3.235 1.00 1.18 C ATOM 1128 CE1 TYR A 72 -8.249 -3.734 5.618 1.00 1.34 C ATOM 1129 CE2 TYR A 72 -9.311 -5.588 4.463 1.00 1.28 C ATOM 1130 CZ TYR A 72 -8.876 -4.989 5.650 1.00 0.81 C ATOM 1131 OH TYR A 72 -9.036 -5.636 6.833 1.00 1.30 O ATOM 0 H TYR A 72 -6.455 -3.776 -0.351 1.00 0.63 H new ATOM 0 HA TYR A 72 -5.443 -3.266 2.237 1.00 0.56 H new ATOM 0 HB2 TYR A 72 -7.549 -2.334 1.802 1.00 0.59 H new ATOM 0 HB3 TYR A 72 -8.161 -3.793 1.048 1.00 0.59 H new ATOM 0 HD1 TYR A 72 -7.285 -2.269 4.360 1.00 1.32 H new ATOM 0 HD2 TYR A 72 -9.406 -5.405 2.321 1.00 1.18 H new ATOM 0 HE1 TYR A 72 -8.067 -3.195 6.536 1.00 1.34 H new ATOM 0 HE2 TYR A 72 -9.870 -6.512 4.493 1.00 1.28 H new ATOM 0 HH TYR A 72 -9.489 -6.491 6.679 1.00 1.30 H new ATOM 1141 N THR A 73 -6.710 -6.339 1.818 1.00 0.76 N ATOM 1142 CA THR A 73 -6.743 -7.638 2.485 1.00 0.89 C ATOM 1143 C THR A 73 -5.316 -8.201 2.540 1.00 0.82 C ATOM 1144 O THR A 73 -4.932 -8.902 3.476 1.00 0.81 O ATOM 1145 CB THR A 73 -7.784 -8.549 1.833 1.00 1.36 C ATOM 1146 OG1 THR A 73 -8.953 -8.630 2.632 1.00 3.45 O ATOM 1147 CG2 THR A 73 -7.295 -9.958 1.520 1.00 1.62 C ATOM 0 H THR A 73 -7.257 -6.286 0.959 1.00 0.76 H new ATOM 0 HA THR A 73 -7.075 -7.549 3.520 1.00 0.89 H new ATOM 0 HB THR A 73 -8.001 -8.077 0.875 1.00 1.36 H new ATOM 0 HG1 THR A 73 -9.077 -7.787 3.116 1.00 3.45 H new ATOM 0 HG21 THR A 73 -8.101 -10.529 1.060 1.00 1.62 H new ATOM 0 HG22 THR A 73 -6.450 -9.906 0.833 1.00 1.62 H new ATOM 0 HG23 THR A 73 -6.983 -10.448 2.442 1.00 1.62 H new ATOM 1155 N ASP A 74 -4.527 -7.857 1.527 1.00 0.90 N ATOM 1156 CA ASP A 74 -3.105 -8.091 1.423 1.00 0.94 C ATOM 1157 C ASP A 74 -2.423 -7.498 2.656 1.00 0.84 C ATOM 1158 O ASP A 74 -1.712 -8.169 3.396 1.00 0.93 O ATOM 1159 CB ASP A 74 -2.550 -7.441 0.131 1.00 1.15 C ATOM 1160 CG ASP A 74 -3.484 -7.339 -1.069 1.00 1.78 C ATOM 1161 OD1 ASP A 74 -4.667 -6.948 -0.930 1.00 2.92 O ATOM 1162 OD2 ASP A 74 -2.980 -7.540 -2.195 1.00 2.05 O ATOM 0 H ASP A 74 -4.896 -7.376 0.707 1.00 0.90 H new ATOM 0 HA ASP A 74 -2.906 -9.162 1.374 1.00 0.94 H new ATOM 0 HB2 ASP A 74 -2.213 -6.435 0.380 1.00 1.15 H new ATOM 0 HB3 ASP A 74 -1.669 -8.005 -0.177 1.00 1.15 H new ATOM 1167 N PHE A 75 -2.655 -6.209 2.870 1.00 0.71 N ATOM 1168 CA PHE A 75 -1.978 -5.416 3.877 1.00 0.58 C ATOM 1169 C PHE A 75 -2.439 -5.828 5.274 1.00 0.57 C ATOM 1170 O PHE A 75 -1.632 -6.139 6.138 1.00 0.59 O ATOM 1171 CB PHE A 75 -2.285 -3.944 3.569 1.00 0.49 C ATOM 1172 CG PHE A 75 -1.746 -2.918 4.538 1.00 0.43 C ATOM 1173 CD1 PHE A 75 -0.421 -3.002 5.006 1.00 1.63 C ATOM 1174 CD2 PHE A 75 -2.500 -1.758 4.781 1.00 1.76 C ATOM 1175 CE1 PHE A 75 0.130 -1.946 5.749 1.00 1.74 C ATOM 1176 CE2 PHE A 75 -1.938 -0.694 5.496 1.00 1.70 C ATOM 1177 CZ PHE A 75 -0.620 -0.779 5.967 1.00 0.56 C ATOM 0 H PHE A 75 -3.338 -5.676 2.331 1.00 0.71 H new ATOM 0 HA PHE A 75 -0.900 -5.574 3.856 1.00 0.58 H new ATOM 0 HB2 PHE A 75 -1.892 -3.715 2.579 1.00 0.49 H new ATOM 0 HB3 PHE A 75 -3.367 -3.826 3.517 1.00 0.49 H new ATOM 0 HD1 PHE A 75 0.172 -3.879 4.793 1.00 1.63 H new ATOM 0 HD2 PHE A 75 -3.514 -1.687 4.416 1.00 1.76 H new ATOM 0 HE1 PHE A 75 1.128 -2.031 6.152 1.00 1.74 H new ATOM 0 HE2 PHE A 75 -2.521 0.195 5.685 1.00 1.70 H new ATOM 0 HZ PHE A 75 -0.182 0.053 6.498 1.00 0.56 H new ATOM 1187 N ALA A 76 -3.746 -5.849 5.506 1.00 0.67 N ATOM 1188 CA ALA A 76 -4.371 -6.296 6.735 1.00 0.75 C ATOM 1189 C ALA A 76 -3.922 -7.703 7.098 1.00 0.89 C ATOM 1190 O ALA A 76 -3.795 -8.007 8.283 1.00 1.06 O ATOM 1191 CB ALA A 76 -5.889 -6.245 6.579 1.00 0.95 C ATOM 0 H ALA A 76 -4.424 -5.541 4.810 1.00 0.67 H new ATOM 0 HA ALA A 76 -4.066 -5.632 7.544 1.00 0.75 H new ATOM 0 HB1 ALA A 76 -6.361 -6.581 7.502 1.00 0.95 H new ATOM 0 HB2 ALA A 76 -6.199 -5.222 6.364 1.00 0.95 H new ATOM 0 HB3 ALA A 76 -6.193 -6.896 5.759 1.00 0.95 H new ATOM 1197 N ALA A 77 -3.702 -8.567 6.109 1.00 0.92 N ATOM 1198 CA ALA A 77 -2.996 -9.800 6.373 1.00 0.99 C ATOM 1199 C ALA A 77 -1.594 -9.464 6.871 1.00 0.94 C ATOM 1200 O ALA A 77 -1.319 -9.676 8.049 1.00 1.12 O ATOM 1201 CB ALA A 77 -2.982 -10.697 5.138 1.00 1.06 C ATOM 0 H ALA A 77 -3.998 -8.434 5.142 1.00 0.92 H new ATOM 0 HA ALA A 77 -3.509 -10.367 7.150 1.00 0.99 H new ATOM 0 HB1 ALA A 77 -2.445 -11.618 5.363 1.00 1.06 H new ATOM 0 HB2 ALA A 77 -4.006 -10.935 4.850 1.00 1.06 H new ATOM 0 HB3 ALA A 77 -2.485 -10.179 4.318 1.00 1.06 H new ATOM 1207 N TRP A 78 -0.740 -8.906 6.006 1.00 0.85 N ATOM 1208 CA TRP A 78 0.684 -8.754 6.265 1.00 0.92 C ATOM 1209 C TRP A 78 0.915 -8.200 7.667 1.00 0.78 C ATOM 1210 O TRP A 78 1.719 -8.739 8.424 1.00 0.88 O ATOM 1211 CB TRP A 78 1.341 -7.784 5.278 1.00 0.93 C ATOM 1212 CG TRP A 78 2.798 -7.562 5.585 1.00 1.15 C ATOM 1213 CD1 TRP A 78 3.789 -8.404 5.212 1.00 1.50 C ATOM 1214 CD2 TRP A 78 3.439 -6.559 6.441 1.00 1.21 C ATOM 1215 NE1 TRP A 78 4.980 -8.002 5.770 1.00 1.74 N ATOM 1216 CE2 TRP A 78 4.825 -6.882 6.556 1.00 1.60 C ATOM 1217 CE3 TRP A 78 2.989 -5.441 7.178 1.00 1.12 C ATOM 1218 CZ2 TRP A 78 5.703 -6.160 7.377 1.00 1.85 C ATOM 1219 CZ3 TRP A 78 3.876 -4.674 7.952 1.00 1.44 C ATOM 1220 CH2 TRP A 78 5.213 -5.069 8.108 1.00 1.77 C ATOM 0 H TRP A 78 -1.028 -8.545 5.097 1.00 0.85 H new ATOM 0 HA TRP A 78 1.126 -9.744 6.157 1.00 0.92 H new ATOM 0 HB2 TRP A 78 1.240 -8.175 4.265 1.00 0.93 H new ATOM 0 HB3 TRP A 78 0.816 -6.829 5.305 1.00 0.93 H new ATOM 0 HD1 TRP A 78 3.663 -9.264 4.571 1.00 1.50 H new ATOM 0 HE1 TRP A 78 5.871 -8.476 5.620 1.00 1.74 H new ATOM 0 HE3 TRP A 78 1.944 -5.171 7.146 1.00 1.12 H new ATOM 0 HZ2 TRP A 78 6.744 -6.441 7.445 1.00 1.85 H new ATOM 0 HZ3 TRP A 78 3.525 -3.772 8.431 1.00 1.44 H new ATOM 0 HH2 TRP A 78 5.861 -4.535 8.787 1.00 1.77 H new ATOM 1231 N VAL A 79 0.231 -7.102 7.990 1.00 0.65 N ATOM 1232 CA VAL A 79 0.309 -6.433 9.269 1.00 0.71 C ATOM 1233 C VAL A 79 0.131 -7.481 10.355 1.00 0.65 C ATOM 1234 O VAL A 79 1.064 -7.726 11.112 1.00 0.90 O ATOM 1235 CB VAL A 79 -0.727 -5.290 9.344 1.00 0.79 C ATOM 1236 CG1 VAL A 79 -0.857 -4.699 10.755 1.00 1.04 C ATOM 1237 CG2 VAL A 79 -0.367 -4.142 8.393 1.00 0.95 C ATOM 0 H VAL A 79 -0.411 -6.647 7.341 1.00 0.65 H new ATOM 0 HA VAL A 79 1.280 -5.958 9.409 1.00 0.71 H new ATOM 0 HB VAL A 79 -1.675 -5.744 9.055 1.00 0.79 H new ATOM 0 HG11 VAL A 79 -1.599 -3.900 10.748 1.00 1.04 H new ATOM 0 HG12 VAL A 79 -1.170 -5.479 11.449 1.00 1.04 H new ATOM 0 HG13 VAL A 79 0.106 -4.298 11.071 1.00 1.04 H new ATOM 0 HG21 VAL A 79 -1.117 -3.355 8.472 1.00 0.95 H new ATOM 0 HG22 VAL A 79 0.610 -3.740 8.661 1.00 0.95 H new ATOM 0 HG23 VAL A 79 -0.337 -4.514 7.369 1.00 0.95 H new ATOM 1247 N LYS A 80 -1.018 -8.151 10.417 1.00 0.66 N ATOM 1248 CA LYS A 80 -1.290 -9.099 11.484 1.00 0.84 C ATOM 1249 C LYS A 80 -0.786 -10.492 11.105 1.00 1.12 C ATOM 1250 O LYS A 80 -1.491 -11.477 11.322 1.00 2.13 O ATOM 1251 CB LYS A 80 -2.793 -9.108 11.824 1.00 1.59 C ATOM 1252 CG LYS A 80 -3.326 -7.758 12.329 1.00 2.92 C ATOM 1253 CD LYS A 80 -3.864 -6.813 11.240 1.00 4.06 C ATOM 1254 CE LYS A 80 -5.339 -7.036 10.862 1.00 4.30 C ATOM 1255 NZ LYS A 80 -5.612 -8.358 10.265 1.00 4.11 N ATOM 0 H LYS A 80 -1.773 -8.052 9.738 1.00 0.66 H new ATOM 0 HA LYS A 80 -0.751 -8.788 12.379 1.00 0.84 H new ATOM 0 HB2 LYS A 80 -3.354 -9.400 10.936 1.00 1.59 H new ATOM 0 HB3 LYS A 80 -2.979 -9.868 12.583 1.00 1.59 H new ATOM 0 HG2 LYS A 80 -4.123 -7.947 13.048 1.00 2.92 H new ATOM 0 HG3 LYS A 80 -2.526 -7.248 12.866 1.00 2.92 H new ATOM 0 HD2 LYS A 80 -3.742 -5.784 11.579 1.00 4.06 H new ATOM 0 HD3 LYS A 80 -3.253 -6.928 10.345 1.00 4.06 H new ATOM 0 HE2 LYS A 80 -5.954 -6.918 11.754 1.00 4.30 H new ATOM 0 HE3 LYS A 80 -5.645 -6.261 10.159 1.00 4.30 H new ATOM 0 HZ1 LYS A 80 -6.601 -8.397 9.945 1.00 4.11 H new ATOM 0 HZ2 LYS A 80 -4.979 -8.510 9.454 1.00 4.11 H new ATOM 0 HZ3 LYS A 80 -5.449 -9.100 10.975 1.00 4.11 H new ATOM 1269 N GLU A 81 0.435 -10.577 10.584 1.00 0.85 N ATOM 1270 CA GLU A 81 1.198 -11.810 10.437 1.00 1.26 C ATOM 1271 C GLU A 81 2.668 -11.484 10.713 1.00 1.36 C ATOM 1272 O GLU A 81 3.342 -12.167 11.480 1.00 1.64 O ATOM 1273 CB GLU A 81 1.010 -12.425 9.034 1.00 1.69 C ATOM 1274 CG GLU A 81 -0.435 -12.880 8.777 1.00 3.00 C ATOM 1275 CD GLU A 81 -0.576 -13.694 7.507 1.00 3.53 C ATOM 1276 OE1 GLU A 81 -0.355 -13.169 6.394 1.00 3.38 O ATOM 1277 OE2 GLU A 81 -0.971 -14.873 7.621 1.00 4.82 O ATOM 0 H GLU A 81 0.937 -9.758 10.240 1.00 0.85 H new ATOM 0 HA GLU A 81 0.842 -12.557 11.147 1.00 1.26 H new ATOM 0 HB2 GLU A 81 1.296 -11.693 8.279 1.00 1.69 H new ATOM 0 HB3 GLU A 81 1.681 -13.277 8.922 1.00 1.69 H new ATOM 0 HG2 GLU A 81 -0.781 -13.473 9.624 1.00 3.00 H new ATOM 0 HG3 GLU A 81 -1.082 -12.005 8.716 1.00 3.00 H new ATOM 1284 N ASN A 82 3.176 -10.443 10.064 1.00 1.65 N ATOM 1285 CA ASN A 82 4.596 -10.132 9.985 1.00 2.34 C ATOM 1286 C ASN A 82 4.990 -9.048 10.966 1.00 2.52 C ATOM 1287 O ASN A 82 6.089 -9.089 11.521 1.00 2.96 O ATOM 1288 CB ASN A 82 4.956 -9.687 8.571 1.00 3.07 C ATOM 1289 CG ASN A 82 4.869 -10.871 7.626 1.00 3.59 C ATOM 1290 OD1 ASN A 82 5.769 -11.705 7.589 1.00 4.72 O ATOM 1291 ND2 ASN A 82 3.761 -10.993 6.909 1.00 3.15 N ATOM 0 H ASN A 82 2.593 -9.773 9.564 1.00 1.65 H new ATOM 0 HA ASN A 82 5.143 -11.039 10.242 1.00 2.34 H new ATOM 0 HB2 ASN A 82 4.279 -8.898 8.244 1.00 3.07 H new ATOM 0 HB3 ASN A 82 5.963 -9.270 8.556 1.00 3.07 H new ATOM 0 HD21 ASN A 82 3.634 -11.801 6.300 1.00 3.15 H new ATOM 0 HD22 ASN A 82 3.035 -10.279 6.966 1.00 3.15 H new ATOM 1298 N LEU A 83 4.127 -8.050 11.139 1.00 2.44 N ATOM 1299 CA LEU A 83 4.416 -6.912 11.997 1.00 2.96 C ATOM 1300 C LEU A 83 3.833 -7.222 13.373 1.00 2.80 C ATOM 1301 O LEU A 83 4.500 -7.044 14.387 1.00 3.23 O ATOM 1302 CB LEU A 83 3.964 -5.615 11.289 1.00 3.37 C ATOM 1303 CG LEU A 83 3.141 -4.569 12.052 1.00 1.31 C ATOM 1304 CD1 LEU A 83 3.844 -4.036 13.311 1.00 2.49 C ATOM 1305 CD2 LEU A 83 2.866 -3.361 11.150 1.00 2.69 C ATOM 0 H LEU A 83 3.212 -8.010 10.689 1.00 2.44 H new ATOM 0 HA LEU A 83 5.477 -6.734 12.175 1.00 2.96 H new ATOM 0 HB2 LEU A 83 4.861 -5.116 10.923 1.00 3.37 H new ATOM 0 HB3 LEU A 83 3.383 -5.909 10.415 1.00 3.37 H new ATOM 0 HG LEU A 83 2.225 -5.079 12.352 1.00 1.31 H new ATOM 0 HD11 LEU A 83 3.205 -3.301 13.801 1.00 2.49 H new ATOM 0 HD12 LEU A 83 4.039 -4.861 13.996 1.00 2.49 H new ATOM 0 HD13 LEU A 83 4.787 -3.568 13.030 1.00 2.49 H new ATOM 0 HD21 LEU A 83 2.281 -2.623 11.699 1.00 2.69 H new ATOM 0 HD22 LEU A 83 3.811 -2.917 10.839 1.00 2.69 H new ATOM 0 HD23 LEU A 83 2.309 -3.683 10.270 1.00 2.69 H new ATOM 1317 N ASP A 84 2.610 -7.746 13.391 1.00 2.39 N ATOM 1318 CA ASP A 84 1.845 -8.131 14.564 1.00 2.49 C ATOM 1319 C ASP A 84 1.992 -7.076 15.661 1.00 3.61 C ATOM 1320 O ASP A 84 2.602 -7.288 16.711 1.00 4.71 O ATOM 1321 CB ASP A 84 2.187 -9.557 14.994 1.00 3.39 C ATOM 1322 CG ASP A 84 1.300 -10.039 16.120 1.00 3.80 C ATOM 1323 OD1 ASP A 84 0.296 -9.364 16.440 1.00 3.78 O ATOM 1324 OD2 ASP A 84 1.588 -11.129 16.652 1.00 4.90 O ATOM 0 H ASP A 84 2.097 -7.923 12.527 1.00 2.39 H new ATOM 0 HA ASP A 84 0.782 -8.159 14.324 1.00 2.49 H new ATOM 0 HB2 ASP A 84 2.085 -10.227 14.140 1.00 3.39 H new ATOM 0 HB3 ASP A 84 3.229 -9.600 15.310 1.00 3.39 H new ATOM 1329 N ALA A 85 1.454 -5.904 15.333 1.00 4.45 N ATOM 1330 CA ALA A 85 1.493 -4.693 16.130 1.00 6.46 C ATOM 1331 C ALA A 85 0.891 -4.958 17.504 1.00 6.99 C ATOM 1332 O ALA A 85 1.299 -4.335 18.476 1.00 8.14 O ATOM 1333 CB ALA A 85 0.705 -3.606 15.391 1.00 7.76 C ATOM 1334 OXT ALA A 85 -0.101 -5.677 17.591 1.00 6.91 O ATOM 0 H ALA A 85 0.953 -5.773 14.454 1.00 4.45 H new ATOM 0 HA ALA A 85 2.522 -4.364 16.273 1.00 6.46 H new ATOM 0 HB1 ALA A 85 0.721 -2.685 15.974 1.00 7.76 H new ATOM 0 HB2 ALA A 85 1.159 -3.427 14.416 1.00 7.76 H new ATOM 0 HB3 ALA A 85 -0.326 -3.932 15.257 1.00 7.76 H new TER 1340 ALA A 85 HETATM 1341 N1 GSH A 86 -6.967 -7.067 -2.263 1.00 2.70 N HETATM 1342 CA1 GSH A 86 -7.929 -5.993 -2.141 1.00 1.48 C HETATM 1343 C1 GSH A 86 -8.838 -6.464 -1.034 1.00 2.09 C HETATM 1344 O11 GSH A 86 -8.794 -5.870 0.026 1.00 2.69 O HETATM 1345 O12 GSH A 86 -9.245 -7.618 -1.123 1.00 3.21 O HETATM 1346 CB1 GSH A 86 -8.798 -5.874 -3.388 1.00 1.32 C HETATM 1347 CG1 GSH A 86 -8.042 -5.286 -4.566 1.00 1.47 C HETATM 1348 CD1 GSH A 86 -8.939 -5.293 -5.794 1.00 1.32 C HETATM 1349 OE1 GSH A 86 -9.532 -6.318 -6.125 1.00 1.59 O HETATM 1350 N2 GSH A 86 -9.042 -4.151 -6.455 1.00 1.22 N HETATM 1351 CA2 GSH A 86 -9.492 -4.021 -7.837 1.00 1.44 C HETATM 1352 C2 GSH A 86 -8.408 -3.207 -8.512 1.00 1.41 C HETATM 1353 O2 GSH A 86 -7.689 -2.502 -7.807 1.00 1.43 O HETATM 1354 CB2 GSH A 86 -10.801 -3.250 -7.921 1.00 1.74 C HETATM 1355 SG2 GSH A 86 -12.220 -4.077 -7.181 1.00 2.10 S HETATM 1356 N3 GSH A 86 -8.240 -3.325 -9.821 1.00 2.00 N HETATM 1357 CA3 GSH A 86 -7.342 -2.454 -10.555 1.00 2.59 C HETATM 1358 C3 GSH A 86 -7.998 -1.079 -10.632 1.00 3.87 C HETATM 1359 O31 GSH A 86 -7.317 -0.052 -10.688 1.00 5.45 O HETATM 1360 O32 GSH A 86 -9.214 -1.034 -10.803 1.00 3.85 O HETATM 0 HN12 GSH A 86 -6.220 -7.006 -2.955 1.00 2.70 H new HETATM 0 HN11 GSH A 86 -7.036 -7.885 -1.657 1.00 2.70 H new HETATM 0 HG13 GSH A 86 -7.726 -4.268 -4.338 1.00 1.47 H new HETATM 0 HG12 GSH A 86 -7.139 -5.865 -4.758 1.00 1.47 H new HETATM 0 HB23 GSH A 86 -10.668 -2.284 -7.434 1.00 1.74 H new HETATM 0 HB22 GSH A 86 -11.022 -3.051 -8.970 1.00 1.74 H new HETATM 0 HB13 GSH A 86 -9.177 -6.859 -3.659 1.00 1.32 H new HETATM 0 HB12 GSH A 86 -9.663 -5.249 -3.166 1.00 1.32 H new HETATM 0 HA32 GSH A 86 -6.376 -2.390 -10.055 1.00 2.59 H new HETATM 0 HA31 GSH A 86 -7.158 -2.848 -11.555 1.00 2.59 H new HETATM 0 HN3 GSH A 86 -8.755 -4.047 -10.325 1.00 2.00 H new HETATM 0 HN2 GSH A 86 -8.787 -3.296 -5.960 1.00 1.22 H new HETATM 0 HA2 GSH A 86 -9.659 -4.997 -8.293 1.00 1.44 H new HETATM 0 HA1 GSH A 86 -7.432 -5.037 -1.976 1.00 1.48 H new