USER MOD reduce.3.24.130724 H: found=0, std=0, add=538, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 535 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 34 TYR OH : rot -130:sc= 1.18 USER MOD Set 1.2: A 36 SER OG : rot 76:sc= 2.51 USER MOD Set 2.1: A 29 HIS : no HE2:sc= 0.969 K(o=2.1,f=-3!) USER MOD Set 2.2: A 61 THR OG1 : rot 68:sc= 1.16 USER MOD Set 3.1: A 25 SER OG : rot 170:sc= 1.12 USER MOD Set 3.2: A 28 LYS NZ :NH3+ -159:sc= 1.19 (180deg=0) USER MOD Set 4.1: A 20 HIS : no HD1:sc= -0.12 K(o=1.1,f=-1.4) USER MOD Set 4.2: A 24 SER OG : rot 127:sc= 1.21 USER MOD Set 5.1: A 13 MET CE :methyl 160:sc= -0.556 (180deg=-1.66) USER MOD Set 5.2: A 42 ASN : amide:sc= 0.0874 K(o=-0.47,f=-9.1!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot -100:sc= 0.134 USER MOD Single : A 21 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0138) USER MOD Single : A 27 THR OG1 : rot -30:sc= 0.999 USER MOD Single : A 35 CYS SG : rot 75:sc=-0.00841 USER MOD Single : A 41 THR OG1 : rot -23:sc= 0.0196 USER MOD Single : A 43 LYS NZ :NH3+ 165:sc= 0.605 (180deg=-0.303!) USER MOD Single : A 45 HIS :FLIP no HD1:sc= -0.854 F(o=-1.5!,f=-0.85) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 167:sc= 0 USER MOD Single : A 60 HIS : no HE2:sc= 1.14 K(o=1.1,f=-4.8!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 90:sc= -0.37 USER MOD ----------------------------------------------------------------- ATOM 46 N VAL A 5 9.085 -4.784 2.951 1.00 0.96 N ATOM 47 CA VAL A 5 8.620 -3.510 3.486 1.00 0.89 C ATOM 48 C VAL A 5 8.570 -2.483 2.352 1.00 1.07 C ATOM 49 O VAL A 5 9.430 -1.610 2.238 1.00 1.84 O ATOM 50 CB VAL A 5 9.517 -3.046 4.653 1.00 1.13 C ATOM 51 CG1 VAL A 5 8.847 -1.885 5.403 1.00 1.82 C ATOM 52 CG2 VAL A 5 9.792 -4.184 5.644 1.00 2.04 C ATOM 0 HA VAL A 5 7.615 -3.623 3.893 1.00 0.89 H new ATOM 0 HB VAL A 5 10.465 -2.722 4.225 1.00 1.13 H new ATOM 0 HG11 VAL A 5 9.488 -1.565 6.225 1.00 1.82 H new ATOM 0 HG12 VAL A 5 8.691 -1.051 4.718 1.00 1.82 H new ATOM 0 HG13 VAL A 5 7.886 -2.214 5.799 1.00 1.82 H new ATOM 0 HG21 VAL A 5 10.427 -3.818 6.451 1.00 2.04 H new ATOM 0 HG22 VAL A 5 8.849 -4.542 6.058 1.00 2.04 H new ATOM 0 HG23 VAL A 5 10.296 -5.002 5.128 1.00 2.04 H new ATOM 62 N LEU A 6 7.584 -2.622 1.474 1.00 0.67 N ATOM 63 CA LEU A 6 7.511 -1.872 0.240 1.00 0.72 C ATOM 64 C LEU A 6 6.787 -0.568 0.533 1.00 0.68 C ATOM 65 O LEU A 6 5.591 -0.576 0.833 1.00 0.96 O ATOM 66 CB LEU A 6 6.796 -2.716 -0.819 1.00 0.89 C ATOM 67 CG LEU A 6 6.946 -2.190 -2.255 1.00 1.04 C ATOM 68 CD1 LEU A 6 8.343 -2.487 -2.819 1.00 1.80 C ATOM 69 CD2 LEU A 6 5.894 -2.877 -3.132 1.00 2.08 C ATOM 0 H LEU A 6 6.806 -3.268 1.607 1.00 0.67 H new ATOM 0 HA LEU A 6 8.500 -1.637 -0.153 1.00 0.72 H new ATOM 0 HB2 LEU A 6 7.181 -3.735 -0.776 1.00 0.89 H new ATOM 0 HB3 LEU A 6 5.736 -2.766 -0.572 1.00 0.89 H new ATOM 0 HG LEU A 6 6.808 -1.109 -2.249 1.00 1.04 H new ATOM 0 HD11 LEU A 6 8.414 -2.101 -3.836 1.00 1.80 H new ATOM 0 HD12 LEU A 6 9.097 -2.007 -2.195 1.00 1.80 H new ATOM 0 HD13 LEU A 6 8.511 -3.564 -2.827 1.00 1.80 H new ATOM 0 HD21 LEU A 6 5.983 -2.517 -4.157 1.00 2.08 H new ATOM 0 HD22 LEU A 6 6.051 -3.955 -3.111 1.00 2.08 H new ATOM 0 HD23 LEU A 6 4.898 -2.648 -2.753 1.00 2.08 H new ATOM 81 N GLU A 7 7.521 0.542 0.455 1.00 0.54 N ATOM 82 CA GLU A 7 6.943 1.868 0.485 1.00 0.57 C ATOM 83 C GLU A 7 6.509 2.268 -0.918 1.00 0.59 C ATOM 84 O GLU A 7 7.330 2.316 -1.835 1.00 0.83 O ATOM 85 CB GLU A 7 7.951 2.888 0.993 1.00 0.72 C ATOM 86 CG GLU A 7 8.411 2.621 2.424 1.00 0.78 C ATOM 87 CD GLU A 7 8.981 3.897 3.020 1.00 1.20 C ATOM 88 OE1 GLU A 7 9.644 4.635 2.256 1.00 2.42 O ATOM 89 OE2 GLU A 7 8.585 4.250 4.148 1.00 1.88 O ATOM 0 H GLU A 7 8.537 0.537 0.369 1.00 0.54 H new ATOM 0 HA GLU A 7 6.085 1.850 1.157 1.00 0.57 H new ATOM 0 HB2 GLU A 7 8.819 2.890 0.334 1.00 0.72 H new ATOM 0 HB3 GLU A 7 7.509 3.883 0.940 1.00 0.72 H new ATOM 0 HG2 GLU A 7 7.574 2.268 3.026 1.00 0.78 H new ATOM 0 HG3 GLU A 7 9.165 1.834 2.434 1.00 0.78 H new ATOM 96 N LEU A 8 5.230 2.605 -1.058 1.00 0.50 N ATOM 97 CA LEU A 8 4.678 3.258 -2.225 1.00 0.55 C ATOM 98 C LEU A 8 4.026 4.541 -1.708 1.00 0.55 C ATOM 99 O LEU A 8 3.219 4.499 -0.780 1.00 0.66 O ATOM 100 CB LEU A 8 3.694 2.342 -2.992 1.00 0.64 C ATOM 101 CG LEU A 8 3.113 1.167 -2.181 1.00 0.71 C ATOM 102 CD1 LEU A 8 1.767 0.724 -2.751 1.00 1.54 C ATOM 103 CD2 LEU A 8 4.050 -0.045 -2.232 1.00 1.76 C ATOM 0 H LEU A 8 4.533 2.422 -0.336 1.00 0.50 H new ATOM 0 HA LEU A 8 5.449 3.489 -2.960 1.00 0.55 H new ATOM 0 HB2 LEU A 8 2.868 2.951 -3.359 1.00 0.64 H new ATOM 0 HB3 LEU A 8 4.206 1.940 -3.866 1.00 0.64 H new ATOM 0 HG LEU A 8 2.995 1.517 -1.156 1.00 0.71 H new ATOM 0 HD11 LEU A 8 1.378 -0.106 -2.162 1.00 1.54 H new ATOM 0 HD12 LEU A 8 1.064 1.556 -2.714 1.00 1.54 H new ATOM 0 HD13 LEU A 8 1.897 0.405 -3.785 1.00 1.54 H new ATOM 0 HD21 LEU A 8 3.620 -0.862 -1.653 1.00 1.76 H new ATOM 0 HD22 LEU A 8 4.179 -0.362 -3.267 1.00 1.76 H new ATOM 0 HD23 LEU A 8 5.019 0.226 -1.813 1.00 1.76 H new ATOM 115 N VAL A 9 4.408 5.694 -2.256 1.00 0.61 N ATOM 116 CA VAL A 9 3.738 6.953 -1.972 1.00 0.72 C ATOM 117 C VAL A 9 2.524 6.994 -2.900 1.00 0.67 C ATOM 118 O VAL A 9 2.669 7.002 -4.121 1.00 0.98 O ATOM 119 CB VAL A 9 4.731 8.122 -2.099 1.00 1.01 C ATOM 120 CG1 VAL A 9 4.050 9.492 -2.131 1.00 1.42 C ATOM 121 CG2 VAL A 9 5.649 8.112 -0.869 1.00 1.20 C ATOM 0 H VAL A 9 5.189 5.777 -2.907 1.00 0.61 H new ATOM 0 HA VAL A 9 3.377 7.045 -0.948 1.00 0.72 H new ATOM 0 HB VAL A 9 5.266 7.981 -3.038 1.00 1.01 H new ATOM 0 HG11 VAL A 9 4.806 10.272 -2.222 1.00 1.42 H new ATOM 0 HG12 VAL A 9 3.373 9.542 -2.984 1.00 1.42 H new ATOM 0 HG13 VAL A 9 3.485 9.639 -1.210 1.00 1.42 H new ATOM 0 HG21 VAL A 9 6.361 8.934 -0.940 1.00 1.20 H new ATOM 0 HG22 VAL A 9 5.049 8.228 0.034 1.00 1.20 H new ATOM 0 HG23 VAL A 9 6.189 7.166 -0.826 1.00 1.20 H new ATOM 131 N VAL A 10 1.334 6.894 -2.309 1.00 0.74 N ATOM 132 CA VAL A 10 0.087 6.566 -2.988 1.00 0.83 C ATOM 133 C VAL A 10 -0.660 7.856 -3.309 1.00 0.91 C ATOM 134 O VAL A 10 -1.606 8.256 -2.632 1.00 1.53 O ATOM 135 CB VAL A 10 -0.726 5.558 -2.168 1.00 0.87 C ATOM 136 CG1 VAL A 10 -0.183 4.142 -2.373 1.00 1.46 C ATOM 137 CG2 VAL A 10 -0.672 5.890 -0.684 1.00 1.25 C ATOM 0 H VAL A 10 1.210 7.045 -1.308 1.00 0.74 H new ATOM 0 HA VAL A 10 0.285 6.069 -3.938 1.00 0.83 H new ATOM 0 HB VAL A 10 -1.759 5.614 -2.512 1.00 0.87 H new ATOM 0 HG11 VAL A 10 -0.771 3.438 -1.784 1.00 1.46 H new ATOM 0 HG12 VAL A 10 -0.249 3.876 -3.428 1.00 1.46 H new ATOM 0 HG13 VAL A 10 0.858 4.102 -2.053 1.00 1.46 H new ATOM 0 HG21 VAL A 10 -1.257 5.159 -0.126 1.00 1.25 H new ATOM 0 HG22 VAL A 10 0.363 5.863 -0.343 1.00 1.25 H new ATOM 0 HG23 VAL A 10 -1.083 6.886 -0.519 1.00 1.25 H new ATOM 147 N ARG A 11 -0.195 8.529 -4.350 1.00 0.98 N ATOM 148 CA ARG A 11 -0.554 9.902 -4.664 1.00 1.28 C ATOM 149 C ARG A 11 -2.028 9.950 -5.056 1.00 1.26 C ATOM 150 O ARG A 11 -2.397 9.453 -6.115 1.00 1.76 O ATOM 151 CB ARG A 11 0.421 10.460 -5.715 1.00 1.89 C ATOM 152 CG ARG A 11 1.847 10.441 -5.133 1.00 2.46 C ATOM 153 CD ARG A 11 2.932 10.990 -6.064 1.00 3.40 C ATOM 154 NE ARG A 11 4.253 10.948 -5.397 1.00 4.48 N ATOM 155 CZ ARG A 11 5.439 10.644 -5.959 1.00 5.63 C ATOM 156 NH1 ARG A 11 5.502 10.141 -7.194 1.00 6.12 N ATOM 157 NH2 ARG A 11 6.571 10.829 -5.279 1.00 6.78 N ATOM 0 H ARG A 11 0.461 8.123 -5.018 1.00 0.98 H new ATOM 0 HA ARG A 11 -0.452 10.559 -3.800 1.00 1.28 H new ATOM 0 HB2 ARG A 11 0.377 9.861 -6.625 1.00 1.89 H new ATOM 0 HB3 ARG A 11 0.139 11.477 -5.988 1.00 1.89 H new ATOM 0 HG2 ARG A 11 1.854 11.020 -4.210 1.00 2.46 H new ATOM 0 HG3 ARG A 11 2.102 9.415 -4.868 1.00 2.46 H new ATOM 0 HD2 ARG A 11 2.962 10.404 -6.983 1.00 3.40 H new ATOM 0 HD3 ARG A 11 2.693 12.015 -6.347 1.00 3.40 H new ATOM 0 HE ARG A 11 4.267 11.174 -4.402 1.00 4.48 H new ATOM 0 HH11 ARG A 11 4.645 9.982 -7.724 1.00 6.12 H new ATOM 0 HH12 ARG A 11 6.407 9.915 -7.607 1.00 6.12 H new ATOM 0 HH21 ARG A 11 6.541 11.202 -4.330 1.00 6.78 H new ATOM 0 HH22 ARG A 11 7.467 10.598 -5.708 1.00 6.78 H new ATOM 171 N GLY A 12 -2.884 10.491 -4.179 1.00 1.24 N ATOM 172 CA GLY A 12 -4.319 10.496 -4.417 1.00 1.26 C ATOM 173 C GLY A 12 -5.143 10.844 -3.176 1.00 1.16 C ATOM 174 O GLY A 12 -6.142 11.551 -3.299 1.00 1.59 O ATOM 0 H GLY A 12 -2.601 10.928 -3.302 1.00 1.24 H new ATOM 0 HA2 GLY A 12 -4.546 11.213 -5.206 1.00 1.26 H new ATOM 0 HA3 GLY A 12 -4.622 9.514 -4.781 1.00 1.26 H new ATOM 178 N MET A 13 -4.782 10.336 -1.987 1.00 0.88 N ATOM 179 CA MET A 13 -5.581 10.639 -0.798 1.00 0.96 C ATOM 180 C MET A 13 -5.571 12.138 -0.493 1.00 1.38 C ATOM 181 O MET A 13 -4.715 12.883 -0.966 1.00 2.19 O ATOM 182 CB MET A 13 -5.131 9.872 0.452 1.00 0.98 C ATOM 183 CG MET A 13 -5.035 8.358 0.250 1.00 1.07 C ATOM 184 SD MET A 13 -3.384 7.746 -0.130 1.00 1.80 S ATOM 185 CE MET A 13 -2.529 8.148 1.411 1.00 1.02 C ATOM 0 H MET A 13 -3.973 9.736 -1.829 1.00 0.88 H new ATOM 0 HA MET A 13 -6.592 10.312 -1.040 1.00 0.96 H new ATOM 0 HB2 MET A 13 -4.158 10.249 0.767 1.00 0.98 H new ATOM 0 HB3 MET A 13 -5.830 10.077 1.263 1.00 0.98 H new ATOM 0 HG2 MET A 13 -5.391 7.862 1.153 1.00 1.07 H new ATOM 0 HG3 MET A 13 -5.708 8.071 -0.558 1.00 1.07 H new ATOM 0 HE1 MET A 13 -1.627 7.542 1.495 1.00 1.02 H new ATOM 0 HE2 MET A 13 -2.258 9.204 1.412 1.00 1.02 H new ATOM 0 HE3 MET A 13 -3.186 7.941 2.256 1.00 1.02 H new ATOM 195 N THR A 14 -6.529 12.563 0.330 1.00 1.44 N ATOM 196 CA THR A 14 -6.742 13.961 0.662 1.00 1.84 C ATOM 197 C THR A 14 -7.631 14.028 1.906 1.00 1.75 C ATOM 198 O THR A 14 -7.230 14.573 2.932 1.00 2.74 O ATOM 199 CB THR A 14 -7.289 14.716 -0.570 1.00 2.35 C ATOM 200 OG1 THR A 14 -7.631 16.043 -0.230 1.00 3.07 O ATOM 201 CG2 THR A 14 -8.499 14.055 -1.250 1.00 2.17 C ATOM 0 H THR A 14 -7.186 11.932 0.789 1.00 1.44 H new ATOM 0 HA THR A 14 -5.811 14.469 0.914 1.00 1.84 H new ATOM 0 HB THR A 14 -6.472 14.690 -1.291 1.00 2.35 H new ATOM 0 HG1 THR A 14 -7.974 16.506 -1.023 1.00 3.07 H new ATOM 0 HG21 THR A 14 -8.811 14.657 -2.103 1.00 2.17 H new ATOM 0 HG22 THR A 14 -8.224 13.057 -1.591 1.00 2.17 H new ATOM 0 HG23 THR A 14 -9.321 13.981 -0.538 1.00 2.17 H new ATOM 209 N CYS A 15 -8.816 13.419 1.835 1.00 1.38 N ATOM 210 CA CYS A 15 -9.738 13.329 2.956 1.00 1.56 C ATOM 211 C CYS A 15 -9.329 12.176 3.872 1.00 1.38 C ATOM 212 O CYS A 15 -8.460 11.370 3.530 1.00 1.87 O ATOM 213 CB CYS A 15 -11.172 13.107 2.449 1.00 1.98 C ATOM 214 SG CYS A 15 -11.730 14.491 1.424 1.00 3.99 S ATOM 0 H CYS A 15 -9.161 12.971 0.986 1.00 1.38 H new ATOM 0 HA CYS A 15 -9.703 14.264 3.516 1.00 1.56 H new ATOM 0 HB2 CYS A 15 -11.217 12.183 1.872 1.00 1.98 H new ATOM 0 HB3 CYS A 15 -11.845 12.986 3.298 1.00 1.98 H new ATOM 0 HG CYS A 15 -12.943 14.266 1.014 1.00 3.99 H new ATOM 220 N ALA A 16 -10.002 12.073 5.023 1.00 1.30 N ATOM 221 CA ALA A 16 -9.980 10.873 5.847 1.00 1.29 C ATOM 222 C ALA A 16 -10.680 9.724 5.109 1.00 1.51 C ATOM 223 O ALA A 16 -11.021 9.846 3.933 1.00 3.14 O ATOM 224 CB ALA A 16 -10.655 11.169 7.191 1.00 1.38 C ATOM 0 H ALA A 16 -10.577 12.824 5.405 1.00 1.30 H new ATOM 0 HA ALA A 16 -8.951 10.570 6.039 1.00 1.29 H new ATOM 0 HB1 ALA A 16 -10.640 10.272 7.811 1.00 1.38 H new ATOM 0 HB2 ALA A 16 -10.118 11.970 7.699 1.00 1.38 H new ATOM 0 HB3 ALA A 16 -11.687 11.475 7.020 1.00 1.38 H new ATOM 230 N SER A 17 -10.885 8.596 5.794 1.00 0.58 N ATOM 231 CA SER A 17 -11.481 7.385 5.240 1.00 0.53 C ATOM 232 C SER A 17 -10.507 6.708 4.277 1.00 0.47 C ATOM 233 O SER A 17 -10.077 5.600 4.562 1.00 0.55 O ATOM 234 CB SER A 17 -12.866 7.646 4.630 1.00 0.76 C ATOM 235 OG SER A 17 -13.659 8.354 5.564 1.00 1.73 O ATOM 0 H SER A 17 -10.632 8.501 6.778 1.00 0.58 H new ATOM 0 HA SER A 17 -11.662 6.684 6.055 1.00 0.53 H new ATOM 0 HB2 SER A 17 -12.769 8.220 3.708 1.00 0.76 H new ATOM 0 HB3 SER A 17 -13.345 6.703 4.369 1.00 0.76 H new ATOM 0 HG SER A 17 -14.544 8.525 5.179 1.00 1.73 H new ATOM 241 N CYS A 18 -10.115 7.369 3.182 1.00 0.53 N ATOM 242 CA CYS A 18 -9.146 6.891 2.189 1.00 0.55 C ATOM 243 C CYS A 18 -8.034 6.058 2.826 1.00 0.50 C ATOM 244 O CYS A 18 -7.794 4.923 2.425 1.00 0.56 O ATOM 245 CB CYS A 18 -8.548 8.082 1.429 1.00 0.65 C ATOM 246 SG CYS A 18 -9.807 8.854 0.385 1.00 0.85 S ATOM 0 H CYS A 18 -10.481 8.293 2.954 1.00 0.53 H new ATOM 0 HA CYS A 18 -9.678 6.243 1.493 1.00 0.55 H new ATOM 0 HB2 CYS A 18 -8.153 8.812 2.135 1.00 0.65 H new ATOM 0 HB3 CYS A 18 -7.711 7.748 0.815 1.00 0.65 H new ATOM 0 HG CYS A 18 -9.657 8.454 -0.843 1.00 0.85 H new ATOM 252 N VAL A 19 -7.399 6.606 3.863 1.00 0.48 N ATOM 253 CA VAL A 19 -6.379 5.920 4.643 1.00 0.50 C ATOM 254 C VAL A 19 -6.845 4.514 5.053 1.00 0.42 C ATOM 255 O VAL A 19 -6.235 3.509 4.689 1.00 0.41 O ATOM 256 CB VAL A 19 -6.010 6.777 5.870 1.00 0.61 C ATOM 257 CG1 VAL A 19 -4.853 6.143 6.647 1.00 0.88 C ATOM 258 CG2 VAL A 19 -5.576 8.186 5.449 1.00 0.74 C ATOM 0 H VAL A 19 -7.585 7.555 4.186 1.00 0.48 H new ATOM 0 HA VAL A 19 -5.488 5.789 4.029 1.00 0.50 H new ATOM 0 HB VAL A 19 -6.900 6.834 6.497 1.00 0.61 H new ATOM 0 HG11 VAL A 19 -4.609 6.765 7.509 1.00 0.88 H new ATOM 0 HG12 VAL A 19 -5.145 5.149 6.987 1.00 0.88 H new ATOM 0 HG13 VAL A 19 -3.980 6.063 5.999 1.00 0.88 H new ATOM 0 HG21 VAL A 19 -5.322 8.768 6.335 1.00 0.74 H new ATOM 0 HG22 VAL A 19 -4.705 8.119 4.797 1.00 0.74 H new ATOM 0 HG23 VAL A 19 -6.392 8.674 4.916 1.00 0.74 H new ATOM 268 N HIS A 20 -7.951 4.433 5.794 1.00 0.45 N ATOM 269 CA HIS A 20 -8.498 3.172 6.256 1.00 0.50 C ATOM 270 C HIS A 20 -8.945 2.340 5.052 1.00 0.48 C ATOM 271 O HIS A 20 -8.908 1.119 5.112 1.00 0.56 O ATOM 272 CB HIS A 20 -9.627 3.437 7.271 1.00 0.62 C ATOM 273 CG HIS A 20 -10.934 2.759 6.948 1.00 0.62 C ATOM 274 ND1 HIS A 20 -11.333 1.527 7.407 1.00 1.22 N ATOM 275 CD2 HIS A 20 -11.755 3.089 5.904 1.00 0.54 C ATOM 276 CE1 HIS A 20 -12.386 1.153 6.666 1.00 1.49 C ATOM 277 NE2 HIS A 20 -12.677 2.062 5.725 1.00 1.04 N ATOM 0 H HIS A 20 -8.489 5.248 6.088 1.00 0.45 H new ATOM 0 HA HIS A 20 -7.740 2.589 6.779 1.00 0.50 H new ATOM 0 HB2 HIS A 20 -9.296 3.108 8.256 1.00 0.62 H new ATOM 0 HB3 HIS A 20 -9.796 4.512 7.334 1.00 0.62 H new ATOM 0 HD2 HIS A 20 -11.697 3.994 5.318 1.00 0.54 H new ATOM 0 HE1 HIS A 20 -12.932 0.233 6.810 1.00 1.49 H new ATOM 0 HE2 HIS A 20 -13.418 2.012 5.026 1.00 1.04 H new ATOM 285 N LYS A 21 -9.400 2.982 3.975 1.00 0.44 N ATOM 286 CA LYS A 21 -9.879 2.296 2.789 1.00 0.53 C ATOM 287 C LYS A 21 -8.741 1.458 2.221 1.00 0.55 C ATOM 288 O LYS A 21 -8.925 0.290 1.884 1.00 0.73 O ATOM 289 CB LYS A 21 -10.397 3.317 1.761 1.00 0.61 C ATOM 290 CG LYS A 21 -11.696 2.880 1.073 1.00 0.91 C ATOM 291 CD LYS A 21 -11.516 1.582 0.271 1.00 1.39 C ATOM 292 CE LYS A 21 -12.705 1.304 -0.661 1.00 1.88 C ATOM 293 NZ LYS A 21 -13.988 1.195 0.067 1.00 3.71 N ATOM 0 H LYS A 21 -9.444 3.999 3.907 1.00 0.44 H new ATOM 0 HA LYS A 21 -10.711 1.638 3.040 1.00 0.53 H new ATOM 0 HB2 LYS A 21 -10.562 4.272 2.259 1.00 0.61 H new ATOM 0 HB3 LYS A 21 -9.630 3.481 1.004 1.00 0.61 H new ATOM 0 HG2 LYS A 21 -12.473 2.737 1.824 1.00 0.91 H new ATOM 0 HG3 LYS A 21 -12.038 3.673 0.407 1.00 0.91 H new ATOM 0 HD2 LYS A 21 -10.602 1.646 -0.319 1.00 1.39 H new ATOM 0 HD3 LYS A 21 -11.393 0.746 0.960 1.00 1.39 H new ATOM 0 HE2 LYS A 21 -12.777 2.103 -1.399 1.00 1.88 H new ATOM 0 HE3 LYS A 21 -12.523 0.379 -1.209 1.00 1.88 H new ATOM 0 HZ1 LYS A 21 -14.753 0.990 -0.607 1.00 3.71 H new ATOM 0 HZ2 LYS A 21 -13.927 0.427 0.765 1.00 3.71 H new ATOM 0 HZ3 LYS A 21 -14.187 2.091 0.555 1.00 3.71 H new ATOM 307 N ILE A 22 -7.564 2.075 2.141 1.00 0.41 N ATOM 308 CA ILE A 22 -6.356 1.439 1.660 1.00 0.38 C ATOM 309 C ILE A 22 -6.001 0.352 2.664 1.00 0.38 C ATOM 310 O ILE A 22 -6.013 -0.823 2.312 1.00 0.45 O ATOM 311 CB ILE A 22 -5.242 2.486 1.482 1.00 0.41 C ATOM 312 CG1 ILE A 22 -5.610 3.473 0.370 1.00 0.38 C ATOM 313 CG2 ILE A 22 -3.915 1.820 1.126 1.00 0.51 C ATOM 314 CD1 ILE A 22 -4.666 4.671 0.244 1.00 0.55 C ATOM 0 H ILE A 22 -7.429 3.048 2.415 1.00 0.41 H new ATOM 0 HA ILE A 22 -6.493 0.985 0.679 1.00 0.38 H new ATOM 0 HB ILE A 22 -5.135 3.016 2.429 1.00 0.41 H new ATOM 0 HG12 ILE A 22 -5.628 2.939 -0.580 1.00 0.38 H new ATOM 0 HG13 ILE A 22 -6.621 3.841 0.548 1.00 0.38 H new ATOM 0 HG21 ILE A 22 -3.146 2.583 1.006 1.00 0.51 H new ATOM 0 HG22 ILE A 22 -3.626 1.135 1.923 1.00 0.51 H new ATOM 0 HG23 ILE A 22 -4.025 1.266 0.194 1.00 0.51 H new ATOM 0 HD11 ILE A 22 -5.003 5.316 -0.568 1.00 0.55 H new ATOM 0 HD12 ILE A 22 -4.665 5.233 1.178 1.00 0.55 H new ATOM 0 HD13 ILE A 22 -3.657 4.318 0.032 1.00 0.55 H new ATOM 326 N GLU A 23 -5.726 0.749 3.909 1.00 0.37 N ATOM 327 CA GLU A 23 -5.285 -0.149 4.969 1.00 0.39 C ATOM 328 C GLU A 23 -6.172 -1.400 5.028 1.00 0.37 C ATOM 329 O GLU A 23 -5.742 -2.526 4.774 1.00 0.45 O ATOM 330 CB GLU A 23 -5.292 0.618 6.309 1.00 0.46 C ATOM 331 CG GLU A 23 -4.077 0.242 7.167 1.00 0.76 C ATOM 332 CD GLU A 23 -4.097 -1.236 7.542 1.00 2.71 C ATOM 333 OE1 GLU A 23 -5.159 -1.676 8.025 1.00 3.87 O ATOM 334 OE2 GLU A 23 -3.072 -1.904 7.292 1.00 3.96 O ATOM 0 H GLU A 23 -5.806 1.720 4.210 1.00 0.37 H new ATOM 0 HA GLU A 23 -4.270 -0.490 4.764 1.00 0.39 H new ATOM 0 HB2 GLU A 23 -5.288 1.691 6.117 1.00 0.46 H new ATOM 0 HB3 GLU A 23 -6.209 0.395 6.854 1.00 0.46 H new ATOM 0 HG2 GLU A 23 -3.161 0.468 6.622 1.00 0.76 H new ATOM 0 HG3 GLU A 23 -4.067 0.849 8.073 1.00 0.76 H new ATOM 341 N SER A 24 -7.452 -1.165 5.306 1.00 0.36 N ATOM 342 CA SER A 24 -8.400 -2.216 5.638 1.00 0.45 C ATOM 343 C SER A 24 -8.565 -3.142 4.442 1.00 0.49 C ATOM 344 O SER A 24 -8.555 -4.362 4.590 1.00 0.64 O ATOM 345 CB SER A 24 -9.752 -1.634 6.070 1.00 0.60 C ATOM 346 OG SER A 24 -9.581 -0.638 7.059 1.00 2.36 O ATOM 0 H SER A 24 -7.860 -0.230 5.306 1.00 0.36 H new ATOM 0 HA SER A 24 -8.011 -2.785 6.482 1.00 0.45 H new ATOM 0 HB2 SER A 24 -10.262 -1.210 5.205 1.00 0.60 H new ATOM 0 HB3 SER A 24 -10.388 -2.430 6.457 1.00 0.60 H new ATOM 0 HG SER A 24 -10.037 0.183 6.779 1.00 2.36 H new ATOM 352 N SER A 25 -8.700 -2.566 3.245 1.00 0.51 N ATOM 353 CA SER A 25 -8.768 -3.368 2.041 1.00 0.62 C ATOM 354 C SER A 25 -7.487 -4.201 1.916 1.00 0.62 C ATOM 355 O SER A 25 -7.554 -5.417 1.770 1.00 1.06 O ATOM 356 CB SER A 25 -9.037 -2.471 0.830 1.00 0.71 C ATOM 357 OG SER A 25 -9.377 -3.240 -0.316 1.00 0.90 O ATOM 0 H SER A 25 -8.763 -1.559 3.093 1.00 0.51 H new ATOM 0 HA SER A 25 -9.600 -4.070 2.090 1.00 0.62 H new ATOM 0 HB2 SER A 25 -9.847 -1.779 1.060 1.00 0.71 H new ATOM 0 HB3 SER A 25 -8.154 -1.868 0.618 1.00 0.71 H new ATOM 0 HG SER A 25 -9.699 -2.645 -1.025 1.00 0.90 H new ATOM 363 N LEU A 26 -6.310 -3.584 2.008 1.00 0.48 N ATOM 364 CA LEU A 26 -5.071 -4.315 1.801 1.00 0.58 C ATOM 365 C LEU A 26 -4.902 -5.458 2.794 1.00 0.53 C ATOM 366 O LEU A 26 -4.437 -6.520 2.389 1.00 0.61 O ATOM 367 CB LEU A 26 -3.847 -3.394 1.765 1.00 0.78 C ATOM 368 CG LEU A 26 -3.501 -2.924 0.342 1.00 1.01 C ATOM 369 CD1 LEU A 26 -3.040 -4.076 -0.560 1.00 2.17 C ATOM 370 CD2 LEU A 26 -4.640 -2.165 -0.348 1.00 2.40 C ATOM 0 H LEU A 26 -6.193 -2.594 2.222 1.00 0.48 H new ATOM 0 HA LEU A 26 -5.144 -4.769 0.813 1.00 0.58 H new ATOM 0 HB2 LEU A 26 -4.033 -2.525 2.396 1.00 0.78 H new ATOM 0 HB3 LEU A 26 -2.990 -3.918 2.189 1.00 0.78 H new ATOM 0 HG LEU A 26 -2.674 -2.228 0.482 1.00 1.01 H new ATOM 0 HD11 LEU A 26 -2.808 -3.690 -1.553 1.00 2.17 H new ATOM 0 HD12 LEU A 26 -2.150 -4.538 -0.133 1.00 2.17 H new ATOM 0 HD13 LEU A 26 -3.834 -4.819 -0.636 1.00 2.17 H new ATOM 0 HD21 LEU A 26 -4.324 -1.865 -1.347 1.00 2.40 H new ATOM 0 HD22 LEU A 26 -5.515 -2.811 -0.423 1.00 2.40 H new ATOM 0 HD23 LEU A 26 -4.892 -1.279 0.235 1.00 2.40 H new ATOM 382 N THR A 27 -5.321 -5.303 4.054 1.00 0.51 N ATOM 383 CA THR A 27 -5.206 -6.403 5.011 1.00 0.63 C ATOM 384 C THR A 27 -5.888 -7.706 4.545 1.00 0.90 C ATOM 385 O THR A 27 -5.543 -8.777 5.041 1.00 1.98 O ATOM 386 CB THR A 27 -5.668 -6.003 6.420 1.00 0.74 C ATOM 387 OG1 THR A 27 -7.029 -5.628 6.438 1.00 1.10 O ATOM 388 CG2 THR A 27 -4.796 -4.901 7.032 1.00 0.80 C ATOM 0 H THR A 27 -5.733 -4.448 4.427 1.00 0.51 H new ATOM 0 HA THR A 27 -4.139 -6.621 5.062 1.00 0.63 H new ATOM 0 HB THR A 27 -5.552 -6.892 7.040 1.00 0.74 H new ATOM 0 HG1 THR A 27 -7.273 -5.239 5.572 1.00 1.10 H new ATOM 0 HG21 THR A 27 -5.165 -4.656 8.028 1.00 0.80 H new ATOM 0 HG22 THR A 27 -3.766 -5.250 7.103 1.00 0.80 H new ATOM 0 HG23 THR A 27 -4.836 -4.013 6.401 1.00 0.80 H new ATOM 396 N LYS A 28 -6.824 -7.657 3.581 1.00 1.05 N ATOM 397 CA LYS A 28 -7.426 -8.871 3.025 1.00 1.01 C ATOM 398 C LYS A 28 -6.372 -9.767 2.358 1.00 0.81 C ATOM 399 O LYS A 28 -6.559 -10.980 2.276 1.00 1.00 O ATOM 400 CB LYS A 28 -8.475 -8.529 1.955 1.00 1.39 C ATOM 401 CG LYS A 28 -9.583 -7.565 2.410 1.00 1.33 C ATOM 402 CD LYS A 28 -10.466 -7.045 1.254 1.00 2.03 C ATOM 403 CE LYS A 28 -9.726 -6.795 -0.082 1.00 2.08 C ATOM 404 NZ LYS A 28 -10.311 -5.701 -0.879 1.00 3.70 N ATOM 0 H LYS A 28 -7.176 -6.790 3.175 1.00 1.05 H new ATOM 0 HA LYS A 28 -7.889 -9.393 3.863 1.00 1.01 H new ATOM 0 HB2 LYS A 28 -7.966 -8.092 1.096 1.00 1.39 H new ATOM 0 HB3 LYS A 28 -8.938 -9.455 1.614 1.00 1.39 H new ATOM 0 HG2 LYS A 28 -10.216 -8.071 3.140 1.00 1.33 H new ATOM 0 HG3 LYS A 28 -9.127 -6.715 2.918 1.00 1.33 H new ATOM 0 HD2 LYS A 28 -11.266 -7.764 1.078 1.00 2.03 H new ATOM 0 HD3 LYS A 28 -10.937 -6.114 1.569 1.00 2.03 H new ATOM 0 HE2 LYS A 28 -8.682 -6.564 0.127 1.00 2.08 H new ATOM 0 HE3 LYS A 28 -9.738 -7.711 -0.672 1.00 2.08 H new ATOM 0 HZ1 LYS A 28 -10.027 -5.806 -1.874 1.00 3.70 H new ATOM 0 HZ2 LYS A 28 -11.348 -5.737 -0.809 1.00 3.70 H new ATOM 0 HZ3 LYS A 28 -9.971 -4.787 -0.516 1.00 3.70 H new ATOM 418 N HIS A 29 -5.312 -9.172 1.799 1.00 0.68 N ATOM 419 CA HIS A 29 -4.402 -9.818 0.860 1.00 0.85 C ATOM 420 C HIS A 29 -3.421 -10.736 1.593 1.00 1.01 C ATOM 421 O HIS A 29 -2.224 -10.498 1.540 1.00 2.04 O ATOM 422 CB HIS A 29 -3.666 -8.732 0.051 1.00 0.96 C ATOM 423 CG HIS A 29 -4.553 -8.000 -0.921 1.00 0.78 C ATOM 424 ND1 HIS A 29 -4.464 -8.065 -2.291 1.00 1.46 N ATOM 425 CD2 HIS A 29 -5.635 -7.222 -0.617 1.00 0.88 C ATOM 426 CE1 HIS A 29 -5.496 -7.374 -2.795 1.00 1.99 C ATOM 427 NE2 HIS A 29 -6.251 -6.844 -1.813 1.00 1.75 N ATOM 0 H HIS A 29 -5.061 -8.203 1.995 1.00 0.68 H new ATOM 0 HA HIS A 29 -4.970 -10.447 0.174 1.00 0.85 H new ATOM 0 HB2 HIS A 29 -3.226 -8.012 0.741 1.00 0.96 H new ATOM 0 HB3 HIS A 29 -2.844 -9.193 -0.496 1.00 0.96 H new ATOM 0 HD1 HIS A 29 -3.744 -8.550 -2.826 1.00 1.46 H new ATOM 0 HD2 HIS A 29 -5.958 -6.947 0.376 1.00 0.88 H new ATOM 0 HE1 HIS A 29 -5.696 -7.257 -3.850 1.00 1.99 H new ATOM 435 N ARG A 30 -3.929 -11.784 2.251 1.00 1.14 N ATOM 436 CA ARG A 30 -3.321 -12.646 3.275 1.00 1.50 C ATOM 437 C ARG A 30 -1.796 -12.869 3.297 1.00 1.59 C ATOM 438 O ARG A 30 -1.269 -13.189 4.358 1.00 3.29 O ATOM 439 CB ARG A 30 -4.031 -14.006 3.292 1.00 2.21 C ATOM 440 CG ARG A 30 -5.542 -13.878 3.545 1.00 3.23 C ATOM 441 CD ARG A 30 -6.147 -15.217 3.978 1.00 3.99 C ATOM 442 NE ARG A 30 -5.626 -15.633 5.291 1.00 4.85 N ATOM 443 CZ ARG A 30 -5.870 -16.814 5.883 1.00 5.77 C ATOM 444 NH1 ARG A 30 -6.681 -17.698 5.292 1.00 6.01 N ATOM 445 NH2 ARG A 30 -5.303 -17.102 7.061 1.00 6.95 N ATOM 0 H ARG A 30 -4.885 -12.084 2.058 1.00 1.14 H new ATOM 0 HA ARG A 30 -3.473 -12.050 4.175 1.00 1.50 H new ATOM 0 HB2 ARG A 30 -3.867 -14.510 2.340 1.00 2.21 H new ATOM 0 HB3 ARG A 30 -3.588 -14.634 4.065 1.00 2.21 H new ATOM 0 HG2 ARG A 30 -5.722 -13.129 4.316 1.00 3.23 H new ATOM 0 HG3 ARG A 30 -6.037 -13.529 2.639 1.00 3.23 H new ATOM 0 HD2 ARG A 30 -7.233 -15.131 4.024 1.00 3.99 H new ATOM 0 HD3 ARG A 30 -5.919 -15.980 3.234 1.00 3.99 H new ATOM 0 HE ARG A 30 -5.032 -14.971 5.791 1.00 4.85 H new ATOM 0 HH11 ARG A 30 -7.112 -17.474 4.395 1.00 6.01 H new ATOM 0 HH12 ARG A 30 -6.869 -18.596 5.738 1.00 6.01 H new ATOM 0 HH21 ARG A 30 -4.686 -16.425 7.509 1.00 6.95 H new ATOM 0 HH22 ARG A 30 -5.488 -17.999 7.511 1.00 6.95 H new ATOM 459 N GLY A 31 -1.074 -12.749 2.179 1.00 0.77 N ATOM 460 CA GLY A 31 0.387 -12.735 2.202 1.00 0.91 C ATOM 461 C GLY A 31 0.936 -11.465 2.873 1.00 0.88 C ATOM 462 O GLY A 31 2.109 -11.398 3.230 1.00 1.22 O ATOM 0 H GLY A 31 -1.480 -12.660 1.248 1.00 0.77 H new ATOM 0 HA2 GLY A 31 0.750 -13.614 2.735 1.00 0.91 H new ATOM 0 HA3 GLY A 31 0.767 -12.801 1.183 1.00 0.91 H new ATOM 466 N ILE A 32 0.085 -10.448 3.019 1.00 0.84 N ATOM 467 CA ILE A 32 0.295 -9.227 3.762 1.00 0.75 C ATOM 468 C ILE A 32 0.329 -9.568 5.258 1.00 0.86 C ATOM 469 O ILE A 32 -0.580 -10.206 5.784 1.00 1.22 O ATOM 470 CB ILE A 32 -0.815 -8.245 3.336 1.00 0.95 C ATOM 471 CG1 ILE A 32 -0.478 -6.756 3.432 1.00 0.75 C ATOM 472 CG2 ILE A 32 -2.124 -8.535 4.054 1.00 1.84 C ATOM 473 CD1 ILE A 32 0.059 -6.345 4.791 1.00 1.50 C ATOM 0 H ILE A 32 -0.837 -10.469 2.583 1.00 0.84 H new ATOM 0 HA ILE A 32 1.248 -8.740 3.554 1.00 0.75 H new ATOM 0 HB ILE A 32 -0.920 -8.437 2.268 1.00 0.95 H new ATOM 0 HG12 ILE A 32 0.259 -6.508 2.668 1.00 0.75 H new ATOM 0 HG13 ILE A 32 -1.373 -6.174 3.212 1.00 0.75 H new ATOM 0 HG21 ILE A 32 -2.883 -7.823 3.729 1.00 1.84 H new ATOM 0 HG22 ILE A 32 -2.452 -9.548 3.819 1.00 1.84 H new ATOM 0 HG23 ILE A 32 -1.977 -8.442 5.130 1.00 1.84 H new ATOM 0 HD11 ILE A 32 0.277 -5.277 4.788 1.00 1.50 H new ATOM 0 HD12 ILE A 32 -0.686 -6.562 5.557 1.00 1.50 H new ATOM 0 HD13 ILE A 32 0.972 -6.901 5.005 1.00 1.50 H new ATOM 485 N LEU A 33 1.396 -9.161 5.939 1.00 0.79 N ATOM 486 CA LEU A 33 1.561 -9.296 7.378 1.00 0.99 C ATOM 487 C LEU A 33 1.036 -8.035 8.067 1.00 0.91 C ATOM 488 O LEU A 33 0.289 -8.128 9.038 1.00 1.03 O ATOM 489 CB LEU A 33 3.039 -9.536 7.729 1.00 1.21 C ATOM 490 CG LEU A 33 3.694 -10.682 6.940 1.00 2.03 C ATOM 491 CD1 LEU A 33 5.174 -10.778 7.329 1.00 2.87 C ATOM 492 CD2 LEU A 33 3.000 -12.023 7.207 1.00 2.81 C ATOM 0 H LEU A 33 2.194 -8.714 5.487 1.00 0.79 H new ATOM 0 HA LEU A 33 0.991 -10.156 7.729 1.00 0.99 H new ATOM 0 HB2 LEU A 33 3.598 -8.618 7.547 1.00 1.21 H new ATOM 0 HB3 LEU A 33 3.118 -9.751 8.795 1.00 1.21 H new ATOM 0 HG LEU A 33 3.596 -10.465 5.876 1.00 2.03 H new ATOM 0 HD11 LEU A 33 5.644 -11.589 6.773 1.00 2.87 H new ATOM 0 HD12 LEU A 33 5.674 -9.839 7.093 1.00 2.87 H new ATOM 0 HD13 LEU A 33 5.257 -10.975 8.398 1.00 2.87 H new ATOM 0 HD21 LEU A 33 3.491 -12.808 6.632 1.00 2.81 H new ATOM 0 HD22 LEU A 33 3.061 -12.259 8.269 1.00 2.81 H new ATOM 0 HD23 LEU A 33 1.953 -11.957 6.910 1.00 2.81 H new ATOM 504 N TYR A 34 1.437 -6.855 7.579 1.00 0.78 N ATOM 505 CA TYR A 34 1.080 -5.575 8.182 1.00 0.76 C ATOM 506 C TYR A 34 1.107 -4.470 7.126 1.00 0.67 C ATOM 507 O TYR A 34 2.036 -4.449 6.324 1.00 0.76 O ATOM 508 CB TYR A 34 2.113 -5.268 9.271 1.00 0.87 C ATOM 509 CG TYR A 34 1.832 -4.005 10.055 1.00 0.92 C ATOM 510 CD1 TYR A 34 0.865 -4.003 11.077 1.00 1.99 C ATOM 511 CD2 TYR A 34 2.499 -2.814 9.719 1.00 1.71 C ATOM 512 CE1 TYR A 34 0.559 -2.807 11.750 1.00 2.10 C ATOM 513 CE2 TYR A 34 2.213 -1.629 10.411 1.00 1.70 C ATOM 514 CZ TYR A 34 1.208 -1.615 11.393 1.00 1.11 C ATOM 515 OH TYR A 34 0.829 -0.437 11.961 1.00 1.24 O ATOM 0 H TYR A 34 2.022 -6.766 6.748 1.00 0.78 H new ATOM 0 HA TYR A 34 0.076 -5.624 8.604 1.00 0.76 H new ATOM 0 HB2 TYR A 34 2.156 -6.109 9.963 1.00 0.87 H new ATOM 0 HB3 TYR A 34 3.097 -5.184 8.809 1.00 0.87 H new ATOM 0 HD1 TYR A 34 0.359 -4.919 11.344 1.00 1.99 H new ATOM 0 HD2 TYR A 34 3.233 -2.812 8.927 1.00 1.71 H new ATOM 0 HE1 TYR A 34 -0.176 -2.806 12.542 1.00 2.10 H new ATOM 0 HE2 TYR A 34 2.765 -0.727 10.190 1.00 1.70 H new ATOM 0 HH TYR A 34 0.688 0.234 11.260 1.00 1.24 H new ATOM 525 N CYS A 35 0.141 -3.544 7.118 1.00 0.69 N ATOM 526 CA CYS A 35 0.226 -2.314 6.329 1.00 0.66 C ATOM 527 C CYS A 35 0.156 -1.126 7.272 1.00 0.65 C ATOM 528 O CYS A 35 -0.229 -1.251 8.434 1.00 0.94 O ATOM 529 CB CYS A 35 -0.838 -2.148 5.211 1.00 0.83 C ATOM 530 SG CYS A 35 -2.054 -3.475 5.035 1.00 2.23 S ATOM 0 H CYS A 35 -0.720 -3.628 7.658 1.00 0.69 H new ATOM 0 HA CYS A 35 1.177 -2.373 5.799 1.00 0.66 H new ATOM 0 HB2 CYS A 35 -1.376 -1.217 5.390 1.00 0.83 H new ATOM 0 HB3 CYS A 35 -0.317 -2.037 4.260 1.00 0.83 H new ATOM 0 HG CYS A 35 -2.922 -3.399 6.000 1.00 2.23 H new ATOM 536 N SER A 36 0.537 0.041 6.756 1.00 0.48 N ATOM 537 CA SER A 36 0.211 1.331 7.338 1.00 0.50 C ATOM 538 C SER A 36 0.307 2.368 6.230 1.00 0.47 C ATOM 539 O SER A 36 1.407 2.628 5.734 1.00 0.51 O ATOM 540 CB SER A 36 1.168 1.688 8.481 1.00 0.68 C ATOM 541 OG SER A 36 0.838 0.965 9.648 1.00 1.77 O ATOM 0 H SER A 36 1.093 0.112 5.904 1.00 0.48 H new ATOM 0 HA SER A 36 -0.793 1.302 7.761 1.00 0.50 H new ATOM 0 HB2 SER A 36 2.194 1.466 8.187 1.00 0.68 H new ATOM 0 HB3 SER A 36 1.119 2.758 8.683 1.00 0.68 H new ATOM 0 HG SER A 36 1.141 0.038 9.555 1.00 1.77 H new ATOM 547 N VAL A 37 -0.832 2.954 5.848 1.00 0.54 N ATOM 548 CA VAL A 37 -0.867 4.143 5.029 1.00 0.48 C ATOM 549 C VAL A 37 -1.171 5.381 5.883 1.00 0.60 C ATOM 550 O VAL A 37 -1.775 5.262 6.947 1.00 0.81 O ATOM 551 CB VAL A 37 -1.850 3.889 3.881 1.00 0.61 C ATOM 552 CG1 VAL A 37 -3.254 3.576 4.406 1.00 1.66 C ATOM 553 CG2 VAL A 37 -1.899 5.036 2.877 1.00 1.96 C ATOM 0 H VAL A 37 -1.755 2.605 6.106 1.00 0.54 H new ATOM 0 HA VAL A 37 0.104 4.360 4.583 1.00 0.48 H new ATOM 0 HB VAL A 37 -1.473 3.015 3.350 1.00 0.61 H new ATOM 0 HG11 VAL A 37 -3.926 3.401 3.566 1.00 1.66 H new ATOM 0 HG12 VAL A 37 -3.218 2.685 5.033 1.00 1.66 H new ATOM 0 HG13 VAL A 37 -3.619 4.419 4.993 1.00 1.66 H new ATOM 0 HG21 VAL A 37 -2.612 4.798 2.088 1.00 1.96 H new ATOM 0 HG22 VAL A 37 -2.209 5.950 3.383 1.00 1.96 H new ATOM 0 HG23 VAL A 37 -0.910 5.181 2.441 1.00 1.96 H new ATOM 563 N ALA A 38 -0.736 6.567 5.440 1.00 0.66 N ATOM 564 CA ALA A 38 -1.013 7.838 6.103 1.00 0.85 C ATOM 565 C ALA A 38 -1.071 8.972 5.087 1.00 0.77 C ATOM 566 O ALA A 38 -0.240 9.045 4.184 1.00 0.70 O ATOM 567 CB ALA A 38 0.039 8.127 7.168 1.00 1.08 C ATOM 0 H ALA A 38 -0.172 6.667 4.596 1.00 0.66 H new ATOM 0 HA ALA A 38 -1.985 7.765 6.591 1.00 0.85 H new ATOM 0 HB1 ALA A 38 -0.184 9.078 7.651 1.00 1.08 H new ATOM 0 HB2 ALA A 38 0.031 7.331 7.913 1.00 1.08 H new ATOM 0 HB3 ALA A 38 1.023 8.179 6.703 1.00 1.08 H new ATOM 573 N LEU A 39 -2.058 9.863 5.245 1.00 0.84 N ATOM 574 CA LEU A 39 -2.344 10.910 4.272 1.00 0.81 C ATOM 575 C LEU A 39 -1.313 12.033 4.330 1.00 0.87 C ATOM 576 O LEU A 39 -0.850 12.487 3.289 1.00 0.87 O ATOM 577 CB LEU A 39 -3.804 11.396 4.359 1.00 0.99 C ATOM 578 CG LEU A 39 -4.164 12.266 5.579 1.00 0.89 C ATOM 579 CD1 LEU A 39 -3.999 13.763 5.276 1.00 1.25 C ATOM 580 CD2 LEU A 39 -5.633 12.041 5.960 1.00 1.42 C ATOM 0 H LEU A 39 -2.678 9.873 6.055 1.00 0.84 H new ATOM 0 HA LEU A 39 -2.246 10.475 3.277 1.00 0.81 H new ATOM 0 HB2 LEU A 39 -4.030 11.963 3.456 1.00 0.99 H new ATOM 0 HB3 LEU A 39 -4.456 10.522 4.358 1.00 0.99 H new ATOM 0 HG LEU A 39 -3.491 11.979 6.387 1.00 0.89 H new ATOM 0 HD11 LEU A 39 -4.262 14.344 6.160 1.00 1.25 H new ATOM 0 HD12 LEU A 39 -2.964 13.967 5.002 1.00 1.25 H new ATOM 0 HD13 LEU A 39 -4.654 14.041 4.450 1.00 1.25 H new ATOM 0 HD21 LEU A 39 -5.884 12.658 6.823 1.00 1.42 H new ATOM 0 HD22 LEU A 39 -6.273 12.314 5.121 1.00 1.42 H new ATOM 0 HD23 LEU A 39 -5.788 10.991 6.207 1.00 1.42 H new ATOM 592 N ALA A 40 -0.908 12.449 5.536 1.00 1.00 N ATOM 593 CA ALA A 40 -0.041 13.608 5.721 1.00 1.18 C ATOM 594 C ALA A 40 1.298 13.408 5.014 1.00 1.16 C ATOM 595 O ALA A 40 1.883 14.353 4.496 1.00 1.39 O ATOM 596 CB ALA A 40 0.165 13.856 7.218 1.00 1.39 C ATOM 0 H ALA A 40 -1.174 11.989 6.407 1.00 1.00 H new ATOM 0 HA ALA A 40 -0.518 14.482 5.277 1.00 1.18 H new ATOM 0 HB1 ALA A 40 0.813 14.722 7.358 1.00 1.39 H new ATOM 0 HB2 ALA A 40 -0.799 14.043 7.692 1.00 1.39 H new ATOM 0 HB3 ALA A 40 0.628 12.980 7.672 1.00 1.39 H new ATOM 602 N THR A 41 1.769 12.160 5.002 1.00 1.01 N ATOM 603 CA THR A 41 3.006 11.761 4.344 1.00 1.01 C ATOM 604 C THR A 41 2.713 11.096 2.986 1.00 0.90 C ATOM 605 O THR A 41 3.623 10.818 2.208 1.00 0.94 O ATOM 606 CB THR A 41 3.798 10.904 5.348 1.00 1.15 C ATOM 607 OG1 THR A 41 5.020 10.443 4.811 1.00 1.64 O ATOM 608 CG2 THR A 41 2.998 9.721 5.899 1.00 2.44 C ATOM 0 H THR A 41 1.289 11.385 5.460 1.00 1.01 H new ATOM 0 HA THR A 41 3.632 12.613 4.079 1.00 1.01 H new ATOM 0 HB THR A 41 4.011 11.575 6.180 1.00 1.15 H new ATOM 0 HG1 THR A 41 4.964 10.432 3.833 1.00 1.64 H new ATOM 0 HG21 THR A 41 3.615 9.159 6.600 1.00 2.44 H new ATOM 0 HG22 THR A 41 2.110 10.090 6.412 1.00 2.44 H new ATOM 0 HG23 THR A 41 2.698 9.070 5.078 1.00 2.44 H new ATOM 616 N ASN A 42 1.431 10.848 2.686 1.00 0.86 N ATOM 617 CA ASN A 42 0.939 10.167 1.491 1.00 0.88 C ATOM 618 C ASN A 42 1.607 8.800 1.277 1.00 0.88 C ATOM 619 O ASN A 42 1.635 8.251 0.177 1.00 1.12 O ATOM 620 CB ASN A 42 1.045 11.098 0.277 1.00 1.00 C ATOM 621 CG ASN A 42 0.366 10.477 -0.935 1.00 2.17 C ATOM 622 OD1 ASN A 42 1.021 10.149 -1.916 1.00 3.02 O ATOM 623 ND2 ASN A 42 -0.948 10.284 -0.863 1.00 3.31 N ATOM 0 H ASN A 42 0.673 11.134 3.306 1.00 0.86 H new ATOM 0 HA ASN A 42 -0.117 9.936 1.633 1.00 0.88 H new ATOM 0 HB2 ASN A 42 0.583 12.058 0.507 1.00 1.00 H new ATOM 0 HB3 ASN A 42 2.093 11.294 0.053 1.00 1.00 H new ATOM 0 HD21 ASN A 42 -1.443 9.850 -1.642 1.00 3.31 H new ATOM 0 HD22 ASN A 42 -1.461 10.570 -0.029 1.00 3.31 H new ATOM 630 N LYS A 43 2.128 8.224 2.356 1.00 0.87 N ATOM 631 CA LYS A 43 2.930 7.019 2.334 1.00 0.95 C ATOM 632 C LYS A 43 1.994 5.858 2.579 1.00 0.71 C ATOM 633 O LYS A 43 1.205 5.933 3.514 1.00 0.74 O ATOM 634 CB LYS A 43 3.966 7.111 3.462 1.00 1.28 C ATOM 635 CG LYS A 43 4.907 5.907 3.605 1.00 1.52 C ATOM 636 CD LYS A 43 6.012 5.838 2.547 1.00 0.98 C ATOM 637 CE LYS A 43 6.995 7.019 2.667 1.00 0.84 C ATOM 638 NZ LYS A 43 8.240 6.817 1.896 1.00 1.59 N ATOM 0 H LYS A 43 1.996 8.599 3.295 1.00 0.87 H new ATOM 0 HA LYS A 43 3.449 6.890 1.384 1.00 0.95 H new ATOM 0 HB2 LYS A 43 4.571 8.004 3.302 1.00 1.28 H new ATOM 0 HB3 LYS A 43 3.437 7.249 4.405 1.00 1.28 H new ATOM 0 HG2 LYS A 43 5.368 5.937 4.592 1.00 1.52 H new ATOM 0 HG3 LYS A 43 4.317 4.992 3.556 1.00 1.52 H new ATOM 0 HD2 LYS A 43 6.557 4.900 2.651 1.00 0.98 H new ATOM 0 HD3 LYS A 43 5.564 5.838 1.553 1.00 0.98 H new ATOM 0 HE2 LYS A 43 6.504 7.929 2.322 1.00 0.84 H new ATOM 0 HE3 LYS A 43 7.245 7.171 3.717 1.00 0.84 H new ATOM 0 HZ1 LYS A 43 8.742 7.723 1.803 1.00 1.59 H new ATOM 0 HZ2 LYS A 43 8.848 6.134 2.391 1.00 1.59 H new ATOM 0 HZ3 LYS A 43 8.007 6.452 0.950 1.00 1.59 H new ATOM 652 N ALA A 44 2.123 4.799 1.782 1.00 0.57 N ATOM 653 CA ALA A 44 1.639 3.464 2.088 1.00 0.46 C ATOM 654 C ALA A 44 2.860 2.572 2.206 1.00 0.44 C ATOM 655 O ALA A 44 3.547 2.359 1.209 1.00 0.50 O ATOM 656 CB ALA A 44 0.696 2.956 0.993 1.00 0.61 C ATOM 0 H ALA A 44 2.585 4.854 0.874 1.00 0.57 H new ATOM 0 HA ALA A 44 1.067 3.465 3.016 1.00 0.46 H new ATOM 0 HB1 ALA A 44 0.349 1.955 1.248 1.00 0.61 H new ATOM 0 HB2 ALA A 44 -0.159 3.626 0.910 1.00 0.61 H new ATOM 0 HB3 ALA A 44 1.227 2.925 0.041 1.00 0.61 H new ATOM 662 N HIS A 45 3.148 2.067 3.408 1.00 0.48 N ATOM 663 CA HIS A 45 4.089 0.968 3.537 1.00 0.56 C ATOM 664 C HIS A 45 3.274 -0.314 3.674 1.00 0.51 C ATOM 665 O HIS A 45 2.272 -0.326 4.398 1.00 0.50 O ATOM 666 CB HIS A 45 5.109 1.216 4.663 1.00 0.75 C ATOM 667 CG HIS A 45 4.834 0.552 5.989 1.00 0.67 C ATOM 668 ND1 HIS A 45 4.778 -0.799 6.201 1.00 0.87 N flip ATOM 669 CD2 HIS A 45 4.868 1.161 7.222 1.00 0.75 C flip ATOM 670 CE1 HIS A 45 4.746 -1.021 7.580 1.00 0.99 C flip ATOM 671 NE2 HIS A 45 4.804 0.192 8.152 1.00 0.88 N flip ATOM 0 H HIS A 45 2.749 2.398 4.286 1.00 0.48 H new ATOM 0 HA HIS A 45 4.717 0.875 2.651 1.00 0.56 H new ATOM 0 HB2 HIS A 45 6.087 0.885 4.314 1.00 0.75 H new ATOM 0 HB3 HIS A 45 5.177 2.291 4.829 1.00 0.75 H new ATOM 0 HD2 HIS A 45 4.934 2.223 7.409 1.00 0.75 H new ATOM 0 HE1 HIS A 45 4.687 -1.975 8.083 1.00 0.99 H new ATOM 0 HE2 HIS A 45 4.800 0.357 9.159 1.00 0.88 H new ATOM 679 N ILE A 46 3.714 -1.381 2.999 1.00 0.51 N ATOM 680 CA ILE A 46 3.166 -2.714 3.178 1.00 0.44 C ATOM 681 C ILE A 46 4.305 -3.687 3.486 1.00 0.58 C ATOM 682 O ILE A 46 5.313 -3.693 2.784 1.00 0.73 O ATOM 683 CB ILE A 46 2.357 -3.149 1.943 1.00 0.54 C ATOM 684 CG1 ILE A 46 1.233 -2.162 1.587 1.00 0.64 C ATOM 685 CG2 ILE A 46 1.649 -4.467 2.258 1.00 0.77 C ATOM 686 CD1 ILE A 46 1.634 -1.084 0.585 1.00 0.92 C ATOM 0 H ILE A 46 4.465 -1.335 2.311 1.00 0.51 H new ATOM 0 HA ILE A 46 2.473 -2.713 4.019 1.00 0.44 H new ATOM 0 HB ILE A 46 3.067 -3.215 1.118 1.00 0.54 H new ATOM 0 HG12 ILE A 46 0.390 -2.721 1.182 1.00 0.64 H new ATOM 0 HG13 ILE A 46 0.886 -1.680 2.501 1.00 0.64 H new ATOM 0 HG21 ILE A 46 1.072 -4.786 1.390 1.00 0.77 H new ATOM 0 HG22 ILE A 46 2.390 -5.229 2.502 1.00 0.77 H new ATOM 0 HG23 ILE A 46 0.980 -4.327 3.107 1.00 0.77 H new ATOM 0 HD11 ILE A 46 0.782 -0.432 0.391 1.00 0.92 H new ATOM 0 HD12 ILE A 46 2.456 -0.495 0.993 1.00 0.92 H new ATOM 0 HD13 ILE A 46 1.951 -1.553 -0.346 1.00 0.92 H new ATOM 698 N LYS A 47 4.124 -4.494 4.535 1.00 0.61 N ATOM 699 CA LYS A 47 4.934 -5.641 4.917 1.00 0.70 C ATOM 700 C LYS A 47 4.176 -6.905 4.529 1.00 0.59 C ATOM 701 O LYS A 47 3.395 -7.415 5.330 1.00 0.87 O ATOM 702 CB LYS A 47 5.141 -5.671 6.434 1.00 0.81 C ATOM 703 CG LYS A 47 5.858 -4.446 6.984 1.00 0.90 C ATOM 704 CD LYS A 47 5.978 -4.605 8.505 1.00 0.86 C ATOM 705 CE LYS A 47 7.429 -4.548 9.000 1.00 1.62 C ATOM 706 NZ LYS A 47 8.166 -5.796 8.718 1.00 3.27 N ATOM 0 H LYS A 47 3.350 -4.347 5.183 1.00 0.61 H new ATOM 0 HA LYS A 47 5.901 -5.577 4.419 1.00 0.70 H new ATOM 0 HB2 LYS A 47 4.170 -5.761 6.921 1.00 0.81 H new ATOM 0 HB3 LYS A 47 5.712 -6.562 6.695 1.00 0.81 H new ATOM 0 HG2 LYS A 47 6.845 -4.349 6.533 1.00 0.90 H new ATOM 0 HG3 LYS A 47 5.305 -3.539 6.739 1.00 0.90 H new ATOM 0 HD2 LYS A 47 5.402 -3.819 8.994 1.00 0.86 H new ATOM 0 HD3 LYS A 47 5.536 -5.556 8.802 1.00 0.86 H new ATOM 0 HE2 LYS A 47 7.940 -3.711 8.524 1.00 1.62 H new ATOM 0 HE3 LYS A 47 7.437 -4.358 10.073 1.00 1.62 H new ATOM 0 HZ1 LYS A 47 9.141 -5.711 9.070 1.00 3.27 H new ATOM 0 HZ2 LYS A 47 7.695 -6.592 9.193 1.00 3.27 H new ATOM 0 HZ3 LYS A 47 8.182 -5.965 7.692 1.00 3.27 H new ATOM 720 N TYR A 48 4.362 -7.389 3.304 1.00 0.76 N ATOM 721 CA TYR A 48 3.868 -8.664 2.818 1.00 0.64 C ATOM 722 C TYR A 48 5.036 -9.589 2.475 1.00 0.63 C ATOM 723 O TYR A 48 6.142 -9.106 2.249 1.00 0.79 O ATOM 724 CB TYR A 48 3.013 -8.422 1.561 1.00 0.80 C ATOM 725 CG TYR A 48 3.793 -7.844 0.392 1.00 0.85 C ATOM 726 CD1 TYR A 48 4.159 -6.486 0.402 1.00 1.53 C ATOM 727 CD2 TYR A 48 4.257 -8.676 -0.644 1.00 2.33 C ATOM 728 CE1 TYR A 48 5.070 -5.992 -0.538 1.00 1.58 C ATOM 729 CE2 TYR A 48 5.130 -8.159 -1.615 1.00 2.30 C ATOM 730 CZ TYR A 48 5.605 -6.846 -1.509 1.00 0.91 C ATOM 731 OH TYR A 48 6.615 -6.427 -2.319 1.00 1.13 O ATOM 0 H TYR A 48 4.886 -6.876 2.595 1.00 0.76 H new ATOM 0 HA TYR A 48 3.265 -9.137 3.593 1.00 0.64 H new ATOM 0 HB2 TYR A 48 2.561 -9.365 1.253 1.00 0.80 H new ATOM 0 HB3 TYR A 48 2.197 -7.744 1.812 1.00 0.80 H new ATOM 0 HD1 TYR A 48 3.734 -5.821 1.139 1.00 1.53 H new ATOM 0 HD2 TYR A 48 3.943 -9.708 -0.692 1.00 2.33 H new ATOM 0 HE1 TYR A 48 5.360 -4.952 -0.514 1.00 1.58 H new ATOM 0 HE2 TYR A 48 5.436 -8.776 -2.447 1.00 2.30 H new ATOM 0 HH TYR A 48 7.001 -7.197 -2.786 1.00 1.13 H new ATOM 741 N ASP A 49 4.786 -10.898 2.363 1.00 0.66 N ATOM 742 CA ASP A 49 5.766 -11.859 1.866 1.00 0.71 C ATOM 743 C ASP A 49 5.840 -11.773 0.329 1.00 0.72 C ATOM 744 O ASP A 49 4.936 -12.278 -0.347 1.00 0.90 O ATOM 745 CB ASP A 49 5.360 -13.289 2.256 1.00 0.87 C ATOM 746 CG ASP A 49 5.754 -13.728 3.656 1.00 1.96 C ATOM 747 OD1 ASP A 49 5.201 -13.163 4.617 1.00 3.18 O ATOM 748 OD2 ASP A 49 6.582 -14.667 3.739 1.00 2.82 O ATOM 0 H ASP A 49 3.892 -11.319 2.617 1.00 0.66 H new ATOM 0 HA ASP A 49 6.735 -11.623 2.306 1.00 0.71 H new ATOM 0 HB2 ASP A 49 4.278 -13.379 2.158 1.00 0.87 H new ATOM 0 HB3 ASP A 49 5.804 -13.981 1.540 1.00 0.87 H new ATOM 753 N PRO A 50 6.904 -11.207 -0.273 1.00 0.70 N ATOM 754 CA PRO A 50 7.057 -11.195 -1.725 1.00 0.90 C ATOM 755 C PRO A 50 7.225 -12.603 -2.294 1.00 1.10 C ATOM 756 O PRO A 50 6.926 -12.830 -3.464 1.00 1.47 O ATOM 757 CB PRO A 50 8.274 -10.312 -2.008 1.00 0.91 C ATOM 758 CG PRO A 50 9.129 -10.508 -0.757 1.00 0.83 C ATOM 759 CD PRO A 50 8.078 -10.609 0.348 1.00 0.72 C ATOM 0 HA PRO A 50 6.165 -10.802 -2.212 1.00 0.90 H new ATOM 0 HB2 PRO A 50 8.799 -10.624 -2.911 1.00 0.91 H new ATOM 0 HB3 PRO A 50 7.993 -9.268 -2.147 1.00 0.91 H new ATOM 0 HG2 PRO A 50 9.740 -11.409 -0.820 1.00 0.83 H new ATOM 0 HG3 PRO A 50 9.809 -9.672 -0.595 1.00 0.83 H new ATOM 0 HD2 PRO A 50 8.438 -11.222 1.175 1.00 0.72 H new ATOM 0 HD3 PRO A 50 7.846 -9.626 0.757 1.00 0.72 H new ATOM 767 N GLU A 51 7.669 -13.541 -1.452 1.00 1.19 N ATOM 768 CA GLU A 51 7.714 -14.973 -1.702 1.00 1.61 C ATOM 769 C GLU A 51 6.449 -15.461 -2.421 1.00 1.34 C ATOM 770 O GLU A 51 6.541 -16.271 -3.343 1.00 1.79 O ATOM 771 CB GLU A 51 7.867 -15.650 -0.331 1.00 2.11 C ATOM 772 CG GLU A 51 8.069 -17.167 -0.360 1.00 3.46 C ATOM 773 CD GLU A 51 8.028 -17.687 1.067 1.00 4.37 C ATOM 774 OE1 GLU A 51 9.039 -17.533 1.786 1.00 4.34 O ATOM 775 OE2 GLU A 51 6.945 -18.108 1.520 1.00 5.60 O ATOM 0 H GLU A 51 8.025 -13.301 -0.527 1.00 1.19 H new ATOM 0 HA GLU A 51 8.547 -15.222 -2.359 1.00 1.61 H new ATOM 0 HB2 GLU A 51 8.715 -15.199 0.184 1.00 2.11 H new ATOM 0 HB3 GLU A 51 6.980 -15.431 0.263 1.00 2.11 H new ATOM 0 HG2 GLU A 51 7.291 -17.641 -0.958 1.00 3.46 H new ATOM 0 HG3 GLU A 51 9.023 -17.413 -0.825 1.00 3.46 H new ATOM 782 N ILE A 52 5.276 -15.000 -1.967 1.00 0.90 N ATOM 783 CA ILE A 52 3.993 -15.588 -2.340 1.00 0.86 C ATOM 784 C ILE A 52 3.117 -14.652 -3.172 1.00 0.87 C ATOM 785 O ILE A 52 2.756 -14.987 -4.297 1.00 1.15 O ATOM 786 CB ILE A 52 3.268 -16.151 -1.099 1.00 0.86 C ATOM 787 CG1 ILE A 52 3.357 -15.223 0.126 1.00 0.83 C ATOM 788 CG2 ILE A 52 3.860 -17.530 -0.762 1.00 1.10 C ATOM 789 CD1 ILE A 52 2.498 -15.706 1.298 1.00 0.97 C ATOM 0 H ILE A 52 5.195 -14.207 -1.330 1.00 0.90 H new ATOM 0 HA ILE A 52 4.204 -16.426 -3.004 1.00 0.86 H new ATOM 0 HB ILE A 52 2.209 -16.233 -1.344 1.00 0.86 H new ATOM 0 HG12 ILE A 52 4.396 -15.152 0.448 1.00 0.83 H new ATOM 0 HG13 ILE A 52 3.042 -14.219 -0.160 1.00 0.83 H new ATOM 0 HG21 ILE A 52 3.356 -17.938 0.114 1.00 1.10 H new ATOM 0 HG22 ILE A 52 3.720 -18.203 -1.608 1.00 1.10 H new ATOM 0 HG23 ILE A 52 4.925 -17.428 -0.552 1.00 1.10 H new ATOM 0 HD11 ILE A 52 2.600 -15.013 2.133 1.00 0.97 H new ATOM 0 HD12 ILE A 52 1.454 -15.751 0.989 1.00 0.97 H new ATOM 0 HD13 ILE A 52 2.828 -16.698 1.607 1.00 0.97 H new ATOM 801 N ILE A 53 2.715 -13.515 -2.606 1.00 0.74 N ATOM 802 CA ILE A 53 1.648 -12.700 -3.181 1.00 0.78 C ATOM 803 C ILE A 53 2.222 -11.701 -4.181 1.00 0.71 C ATOM 804 O ILE A 53 1.762 -11.592 -5.315 1.00 0.84 O ATOM 805 CB ILE A 53 0.785 -12.069 -2.075 1.00 0.90 C ATOM 806 CG1 ILE A 53 -0.392 -11.325 -2.717 1.00 1.17 C ATOM 807 CG2 ILE A 53 1.538 -11.128 -1.121 1.00 0.81 C ATOM 808 CD1 ILE A 53 -1.619 -11.361 -1.805 1.00 1.72 C ATOM 0 H ILE A 53 3.114 -13.137 -1.747 1.00 0.74 H new ATOM 0 HA ILE A 53 0.967 -13.332 -3.751 1.00 0.78 H new ATOM 0 HB ILE A 53 0.444 -12.896 -1.453 1.00 0.90 H new ATOM 0 HG12 ILE A 53 -0.110 -10.291 -2.914 1.00 1.17 H new ATOM 0 HG13 ILE A 53 -0.634 -11.779 -3.678 1.00 1.17 H new ATOM 0 HG21 ILE A 53 0.846 -10.733 -0.377 1.00 0.81 H new ATOM 0 HG22 ILE A 53 2.334 -11.679 -0.620 1.00 0.81 H new ATOM 0 HG23 ILE A 53 1.969 -10.303 -1.689 1.00 0.81 H new ATOM 0 HD11 ILE A 53 -2.442 -10.827 -2.281 1.00 1.72 H new ATOM 0 HD12 ILE A 53 -1.912 -12.396 -1.629 1.00 1.72 H new ATOM 0 HD13 ILE A 53 -1.380 -10.885 -0.854 1.00 1.72 H new ATOM 820 N GLY A 54 3.278 -11.012 -3.759 1.00 0.74 N ATOM 821 CA GLY A 54 4.093 -10.191 -4.630 1.00 0.74 C ATOM 822 C GLY A 54 3.642 -8.727 -4.654 1.00 0.65 C ATOM 823 O GLY A 54 2.510 -8.401 -4.304 1.00 0.65 O ATOM 0 H GLY A 54 3.591 -11.012 -2.788 1.00 0.74 H new ATOM 0 HA2 GLY A 54 5.132 -10.242 -4.303 1.00 0.74 H new ATOM 0 HA3 GLY A 54 4.057 -10.595 -5.642 1.00 0.74 H new ATOM 827 N PRO A 55 4.547 -7.832 -5.077 1.00 0.64 N ATOM 828 CA PRO A 55 4.325 -6.393 -5.122 1.00 0.63 C ATOM 829 C PRO A 55 3.198 -6.010 -6.084 1.00 0.63 C ATOM 830 O PRO A 55 2.398 -5.125 -5.784 1.00 0.66 O ATOM 831 CB PRO A 55 5.667 -5.793 -5.565 1.00 0.73 C ATOM 832 CG PRO A 55 6.393 -6.944 -6.263 1.00 0.79 C ATOM 833 CD PRO A 55 5.895 -8.168 -5.498 1.00 0.73 C ATOM 0 HA PRO A 55 4.007 -6.013 -4.151 1.00 0.63 H new ATOM 0 HB2 PRO A 55 5.521 -4.950 -6.240 1.00 0.73 H new ATOM 0 HB3 PRO A 55 6.237 -5.424 -4.712 1.00 0.73 H new ATOM 0 HG2 PRO A 55 6.141 -6.998 -7.322 1.00 0.79 H new ATOM 0 HG3 PRO A 55 7.476 -6.839 -6.198 1.00 0.79 H new ATOM 0 HD2 PRO A 55 5.900 -9.056 -6.130 1.00 0.73 H new ATOM 0 HD3 PRO A 55 6.533 -8.383 -4.641 1.00 0.73 H new ATOM 841 N ARG A 56 3.164 -6.651 -7.259 1.00 0.63 N ATOM 842 CA ARG A 56 2.251 -6.299 -8.339 1.00 0.65 C ATOM 843 C ARG A 56 0.802 -6.259 -7.856 1.00 0.60 C ATOM 844 O ARG A 56 0.114 -5.270 -8.086 1.00 0.61 O ATOM 845 CB ARG A 56 2.401 -7.271 -9.515 1.00 0.74 C ATOM 846 CG ARG A 56 3.772 -7.138 -10.192 1.00 1.66 C ATOM 847 CD ARG A 56 3.814 -8.007 -11.453 1.00 2.21 C ATOM 848 NE ARG A 56 5.109 -7.884 -12.140 1.00 3.35 N ATOM 849 CZ ARG A 56 5.428 -8.506 -13.286 1.00 4.38 C ATOM 850 NH1 ARG A 56 4.535 -9.308 -13.877 1.00 4.76 N ATOM 851 NH2 ARG A 56 6.635 -8.325 -13.835 1.00 5.63 N ATOM 0 H ARG A 56 3.777 -7.435 -7.483 1.00 0.63 H new ATOM 0 HA ARG A 56 2.515 -5.298 -8.681 1.00 0.65 H new ATOM 0 HB2 ARG A 56 2.268 -8.293 -9.161 1.00 0.74 H new ATOM 0 HB3 ARG A 56 1.615 -7.082 -10.246 1.00 0.74 H new ATOM 0 HG2 ARG A 56 3.961 -6.096 -10.451 1.00 1.66 H new ATOM 0 HG3 ARG A 56 4.559 -7.443 -9.503 1.00 1.66 H new ATOM 0 HD2 ARG A 56 3.638 -9.049 -11.186 1.00 2.21 H new ATOM 0 HD3 ARG A 56 3.011 -7.712 -12.129 1.00 2.21 H new ATOM 0 HE ARG A 56 5.815 -7.283 -11.715 1.00 3.35 H new ATOM 0 HH11 ARG A 56 3.616 -9.445 -13.457 1.00 4.76 H new ATOM 0 HH12 ARG A 56 4.773 -9.782 -14.748 1.00 4.76 H new ATOM 0 HH21 ARG A 56 7.315 -7.713 -13.383 1.00 5.63 H new ATOM 0 HH22 ARG A 56 6.875 -8.799 -14.706 1.00 5.63 H new ATOM 865 N ASP A 57 0.350 -7.326 -7.189 1.00 0.58 N ATOM 866 CA ASP A 57 -0.994 -7.419 -6.630 1.00 0.57 C ATOM 867 C ASP A 57 -1.334 -6.152 -5.843 1.00 0.49 C ATOM 868 O ASP A 57 -2.298 -5.451 -6.134 1.00 0.48 O ATOM 869 CB ASP A 57 -1.070 -8.656 -5.726 1.00 0.63 C ATOM 870 CG ASP A 57 -2.351 -8.657 -4.904 1.00 1.69 C ATOM 871 OD1 ASP A 57 -3.435 -8.682 -5.520 1.00 2.49 O ATOM 872 OD2 ASP A 57 -2.235 -8.607 -3.662 1.00 2.79 O ATOM 0 H ASP A 57 0.918 -8.157 -7.023 1.00 0.58 H new ATOM 0 HA ASP A 57 -1.721 -7.515 -7.436 1.00 0.57 H new ATOM 0 HB2 ASP A 57 -1.025 -9.559 -6.335 1.00 0.63 H new ATOM 0 HB3 ASP A 57 -0.207 -8.677 -5.060 1.00 0.63 H new ATOM 877 N ILE A 58 -0.503 -5.847 -4.852 1.00 0.49 N ATOM 878 CA ILE A 58 -0.689 -4.745 -3.922 1.00 0.52 C ATOM 879 C ILE A 58 -0.695 -3.403 -4.655 1.00 0.59 C ATOM 880 O ILE A 58 -1.606 -2.594 -4.463 1.00 0.71 O ATOM 881 CB ILE A 58 0.380 -4.892 -2.825 1.00 0.66 C ATOM 882 CG1 ILE A 58 -0.020 -6.107 -1.962 1.00 0.71 C ATOM 883 CG2 ILE A 58 0.558 -3.634 -1.964 1.00 0.78 C ATOM 884 CD1 ILE A 58 1.164 -6.740 -1.240 1.00 0.99 C ATOM 0 H ILE A 58 0.347 -6.380 -4.670 1.00 0.49 H new ATOM 0 HA ILE A 58 -1.665 -4.774 -3.438 1.00 0.52 H new ATOM 0 HB ILE A 58 1.351 -5.040 -3.297 1.00 0.66 H new ATOM 0 HG12 ILE A 58 -0.762 -5.795 -1.227 1.00 0.71 H new ATOM 0 HG13 ILE A 58 -0.494 -6.856 -2.596 1.00 0.71 H new ATOM 0 HG21 ILE A 58 1.327 -3.813 -1.213 1.00 0.78 H new ATOM 0 HG22 ILE A 58 0.857 -2.799 -2.598 1.00 0.78 H new ATOM 0 HG23 ILE A 58 -0.383 -3.396 -1.469 1.00 0.78 H new ATOM 0 HD11 ILE A 58 0.819 -7.589 -0.650 1.00 0.99 H new ATOM 0 HD12 ILE A 58 1.897 -7.081 -1.972 1.00 0.99 H new ATOM 0 HD13 ILE A 58 1.625 -6.004 -0.581 1.00 0.99 H new ATOM 896 N ILE A 59 0.289 -3.177 -5.525 1.00 0.58 N ATOM 897 CA ILE A 59 0.328 -1.994 -6.376 1.00 0.60 C ATOM 898 C ILE A 59 -0.999 -1.866 -7.139 1.00 0.61 C ATOM 899 O ILE A 59 -1.715 -0.874 -6.987 1.00 0.73 O ATOM 900 CB ILE A 59 1.582 -2.075 -7.273 1.00 0.67 C ATOM 901 CG1 ILE A 59 2.826 -1.773 -6.417 1.00 0.91 C ATOM 902 CG2 ILE A 59 1.526 -1.161 -8.504 1.00 0.84 C ATOM 903 CD1 ILE A 59 4.133 -2.126 -7.132 1.00 1.36 C ATOM 0 H ILE A 59 1.079 -3.809 -5.658 1.00 0.58 H new ATOM 0 HA ILE A 59 0.420 -1.076 -5.795 1.00 0.60 H new ATOM 0 HB ILE A 59 1.631 -3.087 -7.674 1.00 0.67 H new ATOM 0 HG12 ILE A 59 2.834 -0.715 -6.155 1.00 0.91 H new ATOM 0 HG13 ILE A 59 2.764 -2.332 -5.483 1.00 0.91 H new ATOM 0 HG21 ILE A 59 2.442 -1.275 -9.083 1.00 0.84 H new ATOM 0 HG22 ILE A 59 0.670 -1.434 -9.121 1.00 0.84 H new ATOM 0 HG23 ILE A 59 1.426 -0.124 -8.183 1.00 0.84 H new ATOM 0 HD11 ILE A 59 4.977 -1.893 -6.483 1.00 1.36 H new ATOM 0 HD12 ILE A 59 4.142 -3.190 -7.370 1.00 1.36 H new ATOM 0 HD13 ILE A 59 4.212 -1.547 -8.052 1.00 1.36 H new ATOM 915 N HIS A 60 -1.352 -2.886 -7.923 1.00 0.55 N ATOM 916 CA HIS A 60 -2.547 -2.872 -8.756 1.00 0.58 C ATOM 917 C HIS A 60 -3.824 -2.738 -7.923 1.00 0.53 C ATOM 918 O HIS A 60 -4.791 -2.122 -8.365 1.00 0.53 O ATOM 919 CB HIS A 60 -2.570 -4.100 -9.671 1.00 0.64 C ATOM 920 CG HIS A 60 -1.414 -4.119 -10.642 1.00 1.21 C ATOM 921 ND1 HIS A 60 -0.886 -3.027 -11.299 1.00 2.33 N ATOM 922 CD2 HIS A 60 -0.666 -5.211 -10.991 1.00 1.59 C ATOM 923 CE1 HIS A 60 0.162 -3.460 -12.019 1.00 2.71 C ATOM 924 NE2 HIS A 60 0.341 -4.785 -11.863 1.00 2.23 N ATOM 0 H HIS A 60 -0.811 -3.748 -7.996 1.00 0.55 H new ATOM 0 HA HIS A 60 -2.511 -1.986 -9.391 1.00 0.58 H new ATOM 0 HB2 HIS A 60 -2.544 -5.004 -9.062 1.00 0.64 H new ATOM 0 HB3 HIS A 60 -3.508 -4.118 -10.227 1.00 0.64 H new ATOM 0 HD1 HIS A 60 -1.228 -2.068 -11.248 1.00 2.33 H new ATOM 0 HD2 HIS A 60 -0.826 -6.224 -10.652 1.00 1.59 H new ATOM 0 HE1 HIS A 60 0.779 -2.829 -12.641 1.00 2.71 H new ATOM 932 N THR A 61 -3.839 -3.273 -6.703 1.00 0.54 N ATOM 933 CA THR A 61 -4.957 -3.074 -5.798 1.00 0.55 C ATOM 934 C THR A 61 -5.147 -1.582 -5.543 1.00 0.45 C ATOM 935 O THR A 61 -6.248 -1.068 -5.712 1.00 0.46 O ATOM 936 CB THR A 61 -4.758 -3.859 -4.495 1.00 0.66 C ATOM 937 OG1 THR A 61 -4.684 -5.230 -4.801 1.00 0.81 O ATOM 938 CG2 THR A 61 -5.932 -3.668 -3.529 1.00 0.74 C ATOM 0 H THR A 61 -3.086 -3.847 -6.323 1.00 0.54 H new ATOM 0 HA THR A 61 -5.866 -3.460 -6.259 1.00 0.55 H new ATOM 0 HB THR A 61 -3.846 -3.493 -4.023 1.00 0.66 H new ATOM 0 HG1 THR A 61 -3.861 -5.410 -5.301 1.00 0.81 H new ATOM 0 HG21 THR A 61 -5.751 -4.240 -2.619 1.00 0.74 H new ATOM 0 HG22 THR A 61 -6.030 -2.611 -3.280 1.00 0.74 H new ATOM 0 HG23 THR A 61 -6.851 -4.016 -4.000 1.00 0.74 H new ATOM 946 N ILE A 62 -4.100 -0.870 -5.128 1.00 0.43 N ATOM 947 CA ILE A 62 -4.266 0.524 -4.729 1.00 0.47 C ATOM 948 C ILE A 62 -4.487 1.413 -5.954 1.00 0.42 C ATOM 949 O ILE A 62 -5.300 2.337 -5.903 1.00 0.46 O ATOM 950 CB ILE A 62 -3.104 0.987 -3.846 1.00 0.72 C ATOM 951 CG1 ILE A 62 -2.959 0.037 -2.647 1.00 0.83 C ATOM 952 CG2 ILE A 62 -3.393 2.402 -3.321 1.00 0.98 C ATOM 953 CD1 ILE A 62 -1.600 0.222 -1.995 1.00 1.93 C ATOM 0 H ILE A 62 -3.147 -1.227 -5.060 1.00 0.43 H new ATOM 0 HA ILE A 62 -5.163 0.612 -4.116 1.00 0.47 H new ATOM 0 HB ILE A 62 -2.186 0.987 -4.433 1.00 0.72 H new ATOM 0 HG12 ILE A 62 -3.749 0.232 -1.921 1.00 0.83 H new ATOM 0 HG13 ILE A 62 -3.076 -0.996 -2.975 1.00 0.83 H new ATOM 0 HG21 ILE A 62 -2.566 2.733 -2.692 1.00 0.98 H new ATOM 0 HG22 ILE A 62 -3.505 3.086 -4.162 1.00 0.98 H new ATOM 0 HG23 ILE A 62 -4.313 2.392 -2.736 1.00 0.98 H new ATOM 0 HD11 ILE A 62 -1.508 -0.456 -1.147 1.00 1.93 H new ATOM 0 HD12 ILE A 62 -0.816 0.004 -2.720 1.00 1.93 H new ATOM 0 HD13 ILE A 62 -1.499 1.251 -1.650 1.00 1.93 H new ATOM 965 N GLU A 63 -3.818 1.090 -7.065 1.00 0.45 N ATOM 966 CA GLU A 63 -4.112 1.624 -8.382 1.00 0.52 C ATOM 967 C GLU A 63 -5.624 1.513 -8.639 1.00 0.54 C ATOM 968 O GLU A 63 -6.284 2.487 -8.988 1.00 0.73 O ATOM 969 CB GLU A 63 -3.286 0.789 -9.370 1.00 0.64 C ATOM 970 CG GLU A 63 -3.261 1.295 -10.807 1.00 0.85 C ATOM 971 CD GLU A 63 -2.560 0.302 -11.735 1.00 1.93 C ATOM 972 OE1 GLU A 63 -1.678 -0.437 -11.238 1.00 3.31 O ATOM 973 OE2 GLU A 63 -2.932 0.271 -12.925 1.00 2.38 O ATOM 0 H GLU A 63 -3.038 0.432 -7.064 1.00 0.45 H new ATOM 0 HA GLU A 63 -3.852 2.678 -8.485 1.00 0.52 H new ATOM 0 HB2 GLU A 63 -2.260 0.738 -9.005 1.00 0.64 H new ATOM 0 HB3 GLU A 63 -3.675 -0.229 -9.370 1.00 0.64 H new ATOM 0 HG2 GLU A 63 -4.281 1.462 -11.154 1.00 0.85 H new ATOM 0 HG3 GLU A 63 -2.749 2.257 -10.847 1.00 0.85 H new ATOM 980 N SER A 64 -6.182 0.318 -8.418 1.00 0.54 N ATOM 981 CA SER A 64 -7.601 0.047 -8.617 1.00 0.58 C ATOM 982 C SER A 64 -8.480 0.823 -7.624 1.00 0.52 C ATOM 983 O SER A 64 -9.512 1.362 -8.018 1.00 0.60 O ATOM 984 CB SER A 64 -7.858 -1.465 -8.579 1.00 0.67 C ATOM 985 OG SER A 64 -9.203 -1.769 -8.892 1.00 1.03 O ATOM 0 H SER A 64 -5.653 -0.492 -8.093 1.00 0.54 H new ATOM 0 HA SER A 64 -7.887 0.408 -9.605 1.00 0.58 H new ATOM 0 HB2 SER A 64 -7.196 -1.966 -9.286 1.00 0.67 H new ATOM 0 HB3 SER A 64 -7.617 -1.851 -7.589 1.00 0.67 H new ATOM 0 HG SER A 64 -9.335 -2.740 -8.861 1.00 1.03 H new ATOM 991 N LEU A 65 -8.094 0.891 -6.343 1.00 0.48 N ATOM 992 CA LEU A 65 -8.821 1.677 -5.348 1.00 0.52 C ATOM 993 C LEU A 65 -8.858 3.146 -5.771 1.00 0.58 C ATOM 994 O LEU A 65 -9.892 3.798 -5.630 1.00 0.95 O ATOM 995 CB LEU A 65 -8.209 1.532 -3.946 1.00 0.65 C ATOM 996 CG LEU A 65 -8.350 0.130 -3.326 1.00 0.79 C ATOM 997 CD1 LEU A 65 -7.605 0.093 -1.986 1.00 1.79 C ATOM 998 CD2 LEU A 65 -9.815 -0.259 -3.097 1.00 1.60 C ATOM 0 H LEU A 65 -7.276 0.406 -5.974 1.00 0.48 H new ATOM 0 HA LEU A 65 -9.840 1.293 -5.295 1.00 0.52 H new ATOM 0 HB2 LEU A 65 -7.151 1.787 -3.998 1.00 0.65 H new ATOM 0 HB3 LEU A 65 -8.679 2.257 -3.282 1.00 0.65 H new ATOM 0 HG LEU A 65 -7.922 -0.586 -4.028 1.00 0.79 H new ATOM 0 HD11 LEU A 65 -7.702 -0.898 -1.543 1.00 1.79 H new ATOM 0 HD12 LEU A 65 -6.551 0.316 -2.150 1.00 1.79 H new ATOM 0 HD13 LEU A 65 -8.032 0.835 -1.312 1.00 1.79 H new ATOM 0 HD21 LEU A 65 -9.863 -1.256 -2.658 1.00 1.60 H new ATOM 0 HD22 LEU A 65 -10.280 0.458 -2.420 1.00 1.60 H new ATOM 0 HD23 LEU A 65 -10.345 -0.256 -4.049 1.00 1.60 H new ATOM 1010 N GLY A 66 -7.741 3.646 -6.301 1.00 0.73 N ATOM 1011 CA GLY A 66 -7.692 4.901 -7.038 1.00 0.86 C ATOM 1012 C GLY A 66 -6.801 5.918 -6.341 1.00 0.68 C ATOM 1013 O GLY A 66 -7.186 7.077 -6.185 1.00 0.77 O ATOM 0 H GLY A 66 -6.836 3.182 -6.227 1.00 0.73 H new ATOM 0 HA2 GLY A 66 -7.320 4.719 -8.046 1.00 0.86 H new ATOM 0 HA3 GLY A 66 -8.699 5.305 -7.139 1.00 0.86 H new ATOM 1017 N PHE A 67 -5.608 5.484 -5.931 1.00 0.72 N ATOM 1018 CA PHE A 67 -4.554 6.373 -5.470 1.00 0.70 C ATOM 1019 C PHE A 67 -3.259 5.799 -6.019 1.00 1.06 C ATOM 1020 O PHE A 67 -3.120 4.581 -6.035 1.00 1.94 O ATOM 1021 CB PHE A 67 -4.503 6.414 -3.940 1.00 1.02 C ATOM 1022 CG PHE A 67 -5.849 6.394 -3.239 1.00 0.89 C ATOM 1023 CD1 PHE A 67 -6.624 7.564 -3.160 1.00 2.53 C ATOM 1024 CD2 PHE A 67 -6.367 5.185 -2.735 1.00 1.54 C ATOM 1025 CE1 PHE A 67 -7.824 7.565 -2.430 1.00 2.52 C ATOM 1026 CE2 PHE A 67 -7.558 5.188 -1.989 1.00 1.57 C ATOM 1027 CZ PHE A 67 -8.258 6.391 -1.794 1.00 0.89 C ATOM 0 H PHE A 67 -5.350 4.497 -5.911 1.00 0.72 H new ATOM 0 HA PHE A 67 -4.725 7.394 -5.810 1.00 0.70 H new ATOM 0 HB2 PHE A 67 -3.919 5.563 -3.591 1.00 1.02 H new ATOM 0 HB3 PHE A 67 -3.968 7.314 -3.636 1.00 1.02 H new ATOM 0 HD1 PHE A 67 -6.297 8.463 -3.661 1.00 2.53 H new ATOM 0 HD2 PHE A 67 -5.849 4.256 -2.922 1.00 1.54 H new ATOM 0 HE1 PHE A 67 -8.412 8.468 -2.358 1.00 2.52 H new ATOM 0 HE2 PHE A 67 -7.934 4.268 -1.567 1.00 1.57 H new ATOM 0 HZ PHE A 67 -9.129 6.412 -1.156 1.00 0.89 H new ATOM 1037 N GLU A 68 -2.323 6.637 -6.460 1.00 0.65 N ATOM 1038 CA GLU A 68 -1.303 6.179 -7.391 1.00 0.77 C ATOM 1039 C GLU A 68 -0.025 5.737 -6.678 1.00 0.73 C ATOM 1040 O GLU A 68 0.713 6.609 -6.210 1.00 0.75 O ATOM 1041 CB GLU A 68 -1.028 7.271 -8.438 1.00 1.03 C ATOM 1042 CG GLU A 68 -2.313 7.809 -9.088 1.00 1.90 C ATOM 1043 CD GLU A 68 -3.193 6.690 -9.624 1.00 4.16 C ATOM 1044 OE1 GLU A 68 -2.775 6.092 -10.637 1.00 5.09 O ATOM 1045 OE2 GLU A 68 -4.244 6.445 -8.992 1.00 5.59 O ATOM 0 H GLU A 68 -2.252 7.619 -6.192 1.00 0.65 H new ATOM 0 HA GLU A 68 -1.681 5.294 -7.903 1.00 0.77 H new ATOM 0 HB2 GLU A 68 -0.493 8.095 -7.966 1.00 1.03 H new ATOM 0 HB3 GLU A 68 -0.375 6.869 -9.213 1.00 1.03 H new ATOM 0 HG2 GLU A 68 -2.873 8.391 -8.356 1.00 1.90 H new ATOM 0 HG3 GLU A 68 -2.052 8.486 -9.901 1.00 1.90 H new ATOM 1052 N PRO A 69 0.266 4.423 -6.582 1.00 0.77 N ATOM 1053 CA PRO A 69 1.400 3.910 -5.831 1.00 0.81 C ATOM 1054 C PRO A 69 2.712 4.226 -6.545 1.00 0.89 C ATOM 1055 O PRO A 69 3.306 3.369 -7.196 1.00 1.45 O ATOM 1056 CB PRO A 69 1.157 2.404 -5.703 1.00 0.89 C ATOM 1057 CG PRO A 69 0.398 2.068 -6.979 1.00 1.00 C ATOM 1058 CD PRO A 69 -0.467 3.308 -7.183 1.00 0.90 C ATOM 0 HA PRO A 69 1.487 4.373 -4.848 1.00 0.81 H new ATOM 0 HB2 PRO A 69 2.093 1.849 -5.632 1.00 0.89 H new ATOM 0 HB3 PRO A 69 0.576 2.164 -4.813 1.00 0.89 H new ATOM 0 HG2 PRO A 69 1.071 1.900 -7.820 1.00 1.00 H new ATOM 0 HG3 PRO A 69 -0.204 1.166 -6.868 1.00 1.00 H new ATOM 0 HD2 PRO A 69 -0.646 3.487 -8.243 1.00 0.90 H new ATOM 0 HD3 PRO A 69 -1.442 3.184 -6.711 1.00 0.90 H new ATOM 1066 N SER A 70 3.201 5.453 -6.382 1.00 0.80 N ATOM 1067 CA SER A 70 4.546 5.781 -6.804 1.00 1.03 C ATOM 1068 C SER A 70 5.516 5.013 -5.913 1.00 0.86 C ATOM 1069 O SER A 70 5.638 5.314 -4.728 1.00 1.08 O ATOM 1070 CB SER A 70 4.808 7.273 -6.658 1.00 1.38 C ATOM 1071 OG SER A 70 3.853 8.040 -7.376 1.00 2.08 O ATOM 0 H SER A 70 2.685 6.226 -5.963 1.00 0.80 H new ATOM 0 HA SER A 70 4.676 5.511 -7.852 1.00 1.03 H new ATOM 0 HB2 SER A 70 4.779 7.547 -5.604 1.00 1.38 H new ATOM 0 HB3 SER A 70 5.810 7.505 -7.020 1.00 1.38 H new ATOM 0 HG SER A 70 3.089 8.238 -6.795 1.00 2.08 H new ATOM 1077 N LEU A 71 6.217 4.039 -6.481 1.00 0.78 N ATOM 1078 CA LEU A 71 7.362 3.441 -5.817 1.00 0.77 C ATOM 1079 C LEU A 71 8.390 4.538 -5.577 1.00 0.94 C ATOM 1080 O LEU A 71 8.571 5.405 -6.431 1.00 1.53 O ATOM 1081 CB LEU A 71 7.956 2.316 -6.671 1.00 0.99 C ATOM 1082 CG LEU A 71 7.098 1.052 -6.562 1.00 2.42 C ATOM 1083 CD1 LEU A 71 7.324 0.165 -7.792 1.00 3.46 C ATOM 1084 CD2 LEU A 71 7.431 0.261 -5.292 1.00 3.47 C ATOM 0 H LEU A 71 6.010 3.648 -7.400 1.00 0.78 H new ATOM 0 HA LEU A 71 7.058 3.000 -4.868 1.00 0.77 H new ATOM 0 HB2 LEU A 71 8.016 2.634 -7.712 1.00 0.99 H new ATOM 0 HB3 LEU A 71 8.974 2.102 -6.344 1.00 0.99 H new ATOM 0 HG LEU A 71 6.053 1.356 -6.511 1.00 2.42 H new ATOM 0 HD11 LEU A 71 6.712 -0.733 -7.710 1.00 3.46 H new ATOM 0 HD12 LEU A 71 7.046 0.713 -8.692 1.00 3.46 H new ATOM 0 HD13 LEU A 71 8.375 -0.117 -7.849 1.00 3.46 H new ATOM 0 HD21 LEU A 71 6.805 -0.630 -5.244 1.00 3.47 H new ATOM 0 HD22 LEU A 71 8.480 -0.033 -5.311 1.00 3.47 H new ATOM 0 HD23 LEU A 71 7.244 0.883 -4.417 1.00 3.47 H new