USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 THR OG1 : rot 117:sc= -0.394 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.336 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -169:sc= 1.21 (180deg=1.09) USER MOD Single : A 2 GLN : amide:sc= -0.0306 X(o=-0.031,f=-0.031) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= 1.31 (180deg=1.22) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -75:sc= 0.00161 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0157 USER MOD Single : A 25 ASN : amide:sc= -0.0105 X(o=-0.011,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= 0.781 (180deg=-0.821!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.12 K(o=-0.12,f=-1.5!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 41 GLN : amide:sc= -0.737 K(o=-0.74,f=-5.2!) USER MOD Single : A 48 LYS NZ :NH3+ 167:sc=-0.00171 (180deg=-0.138) USER MOD Single : A 49 GLN : amide:sc= -0.0235 X(o=-0.024,f=-0.44) USER MOD Single : A 55 THR OG1 : rot -73:sc= 1.61 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 100:sc= 0.491 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -130:sc= 0.544 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.189 K(o=0.19,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.086 -7.314 -4.248 1.00 9.67 N ATOM 2 CA MET A 1 11.798 -7.143 -2.793 1.00 10.38 C ATOM 3 C MET A 1 10.445 -7.701 -2.553 1.00 9.62 C ATOM 4 O MET A 1 9.604 -7.606 -3.390 1.00 9.62 O ATOM 5 CB MET A 1 11.839 -5.628 -2.404 1.00 13.77 C ATOM 6 CG MET A 1 11.615 -5.253 -0.936 1.00 16.29 C ATOM 7 SD MET A 1 12.146 -3.491 -0.470 1.00 17.17 S ATOM 8 CE MET A 1 10.785 -2.552 -1.088 1.00 16.11 C ATOM 0 H1 MET A 1 13.089 -7.110 -4.430 1.00 9.67 H new ATOM 0 H2 MET A 1 11.875 -8.292 -4.531 1.00 9.67 H new ATOM 0 H3 MET A 1 11.494 -6.659 -4.798 1.00 9.67 H new ATOM 0 HA MET A 1 12.544 -7.657 -2.186 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.809 -5.233 -2.705 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.086 -5.111 -2.999 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.557 -5.371 -0.704 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.160 -5.959 -0.309 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.952 -1.494 -0.888 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.693 -2.708 -2.163 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.867 -2.874 -0.595 1.00 16.11 H new ATOM 20 N GLN A 2 10.224 -8.340 -1.365 1.00 9.27 N ATOM 21 CA GLN A 2 8.914 -8.826 -0.913 1.00 9.07 C ATOM 22 C GLN A 2 8.320 -7.872 0.119 1.00 8.72 C ATOM 23 O GLN A 2 9.078 -7.377 0.969 1.00 8.22 O ATOM 24 CB GLN A 2 9.078 -10.232 -0.315 1.00 14.46 C ATOM 25 CG GLN A 2 7.706 -10.914 -0.021 1.00 17.01 C ATOM 26 CD GLN A 2 7.755 -12.431 -0.104 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.884 -13.105 0.966 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.623 -13.093 -1.271 1.00 19.49 N ATOM 0 H GLN A 2 10.971 -8.527 -0.697 1.00 9.27 H new ATOM 0 HA GLN A 2 8.231 -8.872 -1.762 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.650 -10.853 -1.004 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.654 -10.167 0.608 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.370 -10.623 0.974 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.965 -10.543 -0.729 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.518 -12.574 -2.143 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.628 -14.113 -1.282 1.00 19.49 H new ATOM 37 N ILE A 3 6.969 -7.637 0.136 1.00 5.87 N ATOM 38 CA ILE A 3 6.281 -6.762 1.117 1.00 5.07 C ATOM 39 C ILE A 3 4.959 -7.360 1.416 1.00 4.01 C ATOM 40 O ILE A 3 4.386 -8.182 0.678 1.00 4.61 O ATOM 41 CB ILE A 3 6.124 -5.236 0.851 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.225 -5.005 -0.406 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.529 -4.615 0.767 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.065 -3.460 -0.760 1.00 10.83 C ATOM 0 H ILE A 3 6.331 -8.058 -0.540 1.00 5.87 H new ATOM 0 HA ILE A 3 6.982 -6.744 1.951 1.00 5.07 H new ATOM 0 HB ILE A 3 5.605 -4.729 1.665 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.656 -5.528 -1.259 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.241 -5.439 -0.231 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.443 -3.544 0.581 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.056 -4.779 1.707 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.085 -5.081 -0.046 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.432 -3.352 -1.641 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.608 -2.939 0.082 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.046 -3.030 -0.963 1.00 10.83 H new ATOM 56 N PHE A 4 4.387 -6.920 2.596 1.00 4.55 N ATOM 57 CA PHE A 4 3.148 -7.393 3.112 1.00 4.68 C ATOM 58 C PHE A 4 2.135 -6.293 3.199 1.00 5.30 C ATOM 59 O PHE A 4 2.485 -5.220 3.690 1.00 5.58 O ATOM 60 CB PHE A 4 3.322 -8.033 4.520 1.00 4.83 C ATOM 61 CG PHE A 4 4.307 -9.143 4.522 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.205 -10.172 3.631 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.376 -9.105 5.448 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.182 -11.201 3.533 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.295 -10.222 5.485 1.00 10.61 C ATOM 66 CZ PHE A 4 6.175 -11.216 4.559 1.00 8.90 C ATOM 0 H PHE A 4 4.824 -6.213 3.187 1.00 4.55 H new ATOM 0 HA PHE A 4 2.793 -8.153 2.416 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.641 -7.267 5.227 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.359 -8.406 4.868 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.348 -10.206 2.974 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.503 -8.262 6.111 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.173 -11.926 2.732 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.068 -10.268 6.238 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.860 -12.050 4.604 1.00 8.90 H new ATOM 76 N VAL A 5 0.903 -6.603 2.795 1.00 4.44 N ATOM 77 CA VAL A 5 -0.244 -5.794 3.008 1.00 3.87 C ATOM 78 C VAL A 5 -1.168 -6.443 4.015 1.00 4.93 C ATOM 79 O VAL A 5 -1.839 -7.431 3.682 1.00 6.84 O ATOM 80 CB VAL A 5 -0.966 -5.454 1.716 1.00 2.99 C ATOM 81 CG1 VAL A 5 -2.111 -4.410 1.964 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.019 -4.991 0.612 1.00 9.13 C ATOM 0 H VAL A 5 0.694 -7.465 2.292 1.00 4.44 H new ATOM 0 HA VAL A 5 0.097 -4.844 3.419 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.436 -6.367 1.350 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.610 -4.186 1.021 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.834 -4.823 2.668 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.686 -3.495 2.376 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.536 -4.757 -0.296 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.553 -4.103 0.950 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.734 -5.787 0.405 1.00 9.13 H new ATOM 92 N LYS A 6 -1.236 -5.904 5.225 1.00 6.04 N ATOM 93 CA LYS A 6 -1.994 -6.511 6.260 1.00 6.12 C ATOM 94 C LYS A 6 -3.432 -5.918 6.279 1.00 6.57 C ATOM 95 O LYS A 6 -3.595 -4.750 6.665 1.00 5.76 O ATOM 96 CB LYS A 6 -1.315 -6.389 7.723 1.00 7.45 C ATOM 97 CG LYS A 6 -2.029 -7.113 8.900 1.00 11.12 C ATOM 98 CD LYS A 6 -1.960 -8.658 8.744 1.00 14.54 C ATOM 99 CE LYS A 6 -2.711 -9.474 9.789 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.881 -9.755 10.928 1.00 20.55 N ATOM 0 H LYS A 6 -0.764 -5.041 5.495 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.030 -7.577 6.034 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.298 -6.774 7.657 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.239 -5.331 7.973 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.567 -6.820 9.843 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -3.071 -6.797 8.944 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.349 -8.921 7.760 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.912 -8.958 8.763 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -3.599 -8.929 10.109 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -3.053 -10.409 9.346 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.420 -10.312 11.622 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.046 -10.295 10.624 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.575 -8.862 11.364 1.00 20.55 H new ATOM 114 N THR A 7 -4.469 -6.587 5.878 1.00 7.41 N ATOM 115 CA THR A 7 -5.831 -6.027 5.711 1.00 7.48 C ATOM 116 C THR A 7 -6.575 -6.032 6.996 1.00 8.75 C ATOM 117 O THR A 7 -6.183 -6.611 7.995 1.00 8.58 O ATOM 118 CB THR A 7 -6.589 -6.752 4.598 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.934 -8.047 4.923 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.777 -6.914 3.337 1.00 9.17 C ATOM 0 H THR A 7 -4.418 -7.578 5.642 1.00 7.41 H new ATOM 0 HA THR A 7 -5.736 -4.985 5.406 1.00 7.48 H new ATOM 0 HB THR A 7 -7.462 -6.115 4.456 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.910 -8.130 4.943 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.371 -7.436 2.586 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.494 -5.932 2.958 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.879 -7.492 3.554 1.00 9.17 H new ATOM 128 N LEU A 8 -7.753 -5.391 7.048 1.00 9.84 N ATOM 129 CA LEU A 8 -8.669 -5.223 8.189 1.00 14.15 C ATOM 130 C LEU A 8 -9.382 -6.608 8.418 1.00 17.37 C ATOM 131 O LEU A 8 -10.020 -6.820 9.437 1.00 17.01 O ATOM 132 CB LEU A 8 -9.745 -4.151 7.924 1.00 16.63 C ATOM 133 CG LEU A 8 -9.112 -2.748 7.875 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.951 -1.846 6.957 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.684 -2.156 9.206 1.00 18.59 C ATOM 0 H LEU A 8 -8.124 -4.934 6.215 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.096 -4.899 9.058 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.251 -4.361 6.981 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.502 -4.187 8.707 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.126 -2.844 7.421 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.507 -0.851 6.919 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.976 -2.271 5.953 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.967 -1.775 7.346 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.253 -1.168 9.043 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.551 -2.071 9.862 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.940 -2.804 9.670 1.00 18.59 H new ATOM 147 N THR A 9 -9.406 -7.573 7.487 1.00 18.33 N ATOM 148 CA THR A 9 -9.997 -8.888 7.642 1.00 19.24 C ATOM 149 C THR A 9 -8.930 -9.880 8.131 1.00 19.48 C ATOM 150 O THR A 9 -9.176 -11.125 8.193 1.00 23.14 O ATOM 151 CB THR A 9 -10.634 -9.266 6.303 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.916 -8.776 5.194 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.055 -8.644 6.243 1.00 19.70 C ATOM 0 H THR A 9 -8.991 -7.440 6.565 1.00 18.33 H new ATOM 0 HA THR A 9 -10.780 -8.904 8.400 1.00 19.24 H new ATOM 0 HB THR A 9 -10.645 -10.355 6.249 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.366 -9.048 4.367 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.526 -8.903 5.295 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.657 -9.032 7.065 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.981 -7.560 6.328 1.00 19.70 H new ATOM 161 N GLY A 10 -7.708 -9.435 8.442 1.00 19.43 N ATOM 162 CA GLY A 10 -6.737 -10.407 9.053 1.00 18.74 C ATOM 163 C GLY A 10 -6.029 -11.249 8.016 1.00 17.62 C ATOM 164 O GLY A 10 -5.105 -12.001 8.339 1.00 19.74 O ATOM 0 H GLY A 10 -7.365 -8.485 8.303 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.998 -9.858 9.637 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.269 -11.060 9.745 1.00 18.74 H new ATOM 168 N LYS A 11 -6.308 -11.033 6.744 1.00 13.56 N ATOM 169 CA LYS A 11 -5.597 -11.372 5.556 1.00 11.91 C ATOM 170 C LYS A 11 -4.246 -10.666 5.363 1.00 10.18 C ATOM 171 O LYS A 11 -4.080 -9.483 5.600 1.00 9.10 O ATOM 172 CB LYS A 11 -6.532 -11.204 4.345 1.00 13.43 C ATOM 173 CG LYS A 11 -5.972 -12.053 3.152 1.00 16.69 C ATOM 174 CD LYS A 11 -6.978 -12.023 1.949 1.00 17.92 C ATOM 175 CE LYS A 11 -6.598 -12.942 0.839 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.555 -13.007 -0.239 1.00 21.93 N ATOM 0 H LYS A 11 -7.169 -10.542 6.503 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.303 -12.417 5.658 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.541 -11.530 4.599 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.598 -10.153 4.062 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.005 -11.659 2.838 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.808 -13.082 3.473 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.972 -12.290 2.309 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.042 -11.006 1.563 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.636 -12.625 0.435 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.459 -13.944 1.245 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.104 -13.423 -1.079 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.362 -13.596 0.049 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.889 -12.048 -0.465 1.00 21.93 H new ATOM 190 N THR A 12 -3.251 -11.404 4.972 1.00 9.63 N ATOM 191 CA THR A 12 -2.017 -10.858 4.494 1.00 9.85 C ATOM 192 C THR A 12 -1.832 -11.084 2.996 1.00 11.66 C ATOM 193 O THR A 12 -1.922 -12.192 2.481 1.00 12.33 O ATOM 194 CB THR A 12 -0.791 -11.425 5.114 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.847 -11.216 6.520 1.00 10.91 O ATOM 196 CG2 THR A 12 0.454 -10.671 4.592 1.00 9.63 C ATOM 0 H THR A 12 -3.275 -12.424 4.977 1.00 9.63 H new ATOM 0 HA THR A 12 -2.114 -9.805 4.760 1.00 9.85 H new ATOM 0 HB THR A 12 -0.729 -12.486 4.870 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.043 -11.588 6.938 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.351 -11.089 5.049 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.516 -10.776 3.509 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.374 -9.615 4.850 1.00 9.63 H new ATOM 204 N ILE A 13 -1.705 -9.912 2.267 1.00 10.42 N ATOM 205 CA ILE A 13 -1.354 -9.937 0.859 1.00 11.84 C ATOM 206 C ILE A 13 0.127 -9.806 0.792 1.00 10.55 C ATOM 207 O ILE A 13 0.712 -8.828 1.247 1.00 11.92 O ATOM 208 CB ILE A 13 -2.105 -8.920 0.027 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.535 -8.744 0.578 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.157 -9.425 -1.463 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.494 -7.833 -0.298 1.00 16.46 C ATOM 0 H ILE A 13 -1.844 -8.979 2.654 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.665 -10.878 0.405 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.597 -7.957 0.070 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.991 -9.729 0.680 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.471 -8.317 1.579 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.696 -8.701 -2.074 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.142 -9.538 -1.845 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.669 -10.386 -1.504 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.474 -7.774 0.176 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.070 -6.832 -0.380 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.598 -8.266 -1.293 1.00 16.46 H new ATOM 223 N THR A 14 0.825 -10.827 0.212 1.00 9.39 N ATOM 224 CA THR A 14 2.281 -10.784 -0.130 1.00 9.63 C ATOM 225 C THR A 14 2.474 -10.293 -1.568 1.00 11.20 C ATOM 226 O THR A 14 1.826 -10.800 -2.467 1.00 11.63 O ATOM 227 CB THR A 14 2.921 -12.109 -0.141 1.00 10.38 C ATOM 228 OG1 THR A 14 2.829 -12.776 1.141 1.00 16.30 O ATOM 229 CG2 THR A 14 4.452 -11.963 -0.417 1.00 11.66 C ATOM 0 H THR A 14 0.387 -11.714 -0.034 1.00 9.39 H new ATOM 0 HA THR A 14 2.718 -10.138 0.631 1.00 9.63 H new ATOM 0 HB THR A 14 2.404 -12.682 -0.911 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.464 -12.370 1.767 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.916 -12.949 -0.423 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.603 -11.485 -1.385 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.906 -11.353 0.364 1.00 11.66 H new ATOM 237 N LEU A 15 3.260 -9.161 -1.728 1.00 8.29 N ATOM 238 CA LEU A 15 3.530 -8.544 -3.036 1.00 9.03 C ATOM 239 C LEU A 15 5.022 -8.631 -3.466 1.00 8.59 C ATOM 240 O LEU A 15 5.915 -8.874 -2.637 1.00 7.79 O ATOM 241 CB LEU A 15 2.952 -7.117 -3.156 1.00 11.08 C ATOM 242 CG LEU A 15 1.416 -7.117 -2.867 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.906 -5.654 -2.733 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.619 -7.891 -3.943 1.00 15.27 C ATOM 0 H LEU A 15 3.706 -8.678 -0.948 1.00 8.29 H new ATOM 0 HA LEU A 15 2.987 -9.151 -3.760 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.459 -6.454 -2.455 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.139 -6.726 -4.156 1.00 11.08 H new ATOM 0 HG LEU A 15 1.251 -7.639 -1.925 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.165 -5.659 -2.532 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.427 -5.161 -1.913 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.098 -5.115 -3.661 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.443 -7.863 -3.699 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.780 -7.429 -4.917 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.958 -8.927 -3.972 1.00 15.27 H new ATOM 256 N GLU A 16 5.246 -8.510 -4.765 1.00 11.04 N ATOM 257 CA GLU A 16 6.520 -8.429 -5.474 1.00 11.50 C ATOM 258 C GLU A 16 6.775 -6.889 -5.753 1.00 10.13 C ATOM 259 O GLU A 16 6.098 -6.262 -6.530 1.00 9.83 O ATOM 260 CB GLU A 16 6.539 -9.274 -6.766 1.00 17.22 C ATOM 261 CG GLU A 16 7.915 -9.459 -7.338 1.00 23.33 C ATOM 262 CD GLU A 16 7.979 -10.290 -8.586 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.381 -9.964 -9.632 1.00 28.90 O ATOM 264 OE2 GLU A 16 8.625 -11.389 -8.598 1.00 28.86 O ATOM 0 H GLU A 16 4.463 -8.461 -5.417 1.00 11.04 H new ATOM 0 HA GLU A 16 7.322 -8.852 -4.869 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.106 -10.252 -6.558 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.904 -8.797 -7.513 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.338 -8.477 -7.552 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.548 -9.920 -6.580 1.00 23.33 H new ATOM 271 N VAL A 17 7.743 -6.283 -5.113 1.00 8.99 N ATOM 272 CA VAL A 17 8.035 -4.871 -5.442 1.00 8.85 C ATOM 273 C VAL A 17 9.535 -4.588 -5.737 1.00 8.04 C ATOM 274 O VAL A 17 10.370 -5.393 -5.380 1.00 8.99 O ATOM 275 CB VAL A 17 7.525 -3.877 -4.341 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.966 -3.839 -4.330 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.965 -4.434 -2.960 1.00 10.54 C ATOM 0 H VAL A 17 8.330 -6.702 -4.391 1.00 8.99 H new ATOM 0 HA VAL A 17 7.480 -4.697 -6.364 1.00 8.85 H new ATOM 0 HB VAL A 17 7.926 -2.883 -4.541 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.624 -3.146 -3.562 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.603 -3.509 -5.304 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.579 -4.836 -4.117 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.624 -3.763 -2.172 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.528 -5.421 -2.810 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.052 -4.509 -2.928 1.00 10.54 H new ATOM 287 N GLU A 18 9.858 -3.343 -6.236 1.00 7.29 N ATOM 288 CA GLU A 18 11.260 -2.836 -6.132 1.00 7.08 C ATOM 289 C GLU A 18 11.212 -1.447 -5.480 1.00 6.45 C ATOM 290 O GLU A 18 10.217 -0.791 -5.456 1.00 5.28 O ATOM 291 CB GLU A 18 11.904 -2.754 -7.479 1.00 10.28 C ATOM 292 CG GLU A 18 12.055 -4.120 -8.259 1.00 12.65 C ATOM 293 CD GLU A 18 13.004 -4.066 -9.423 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.848 -3.139 -10.255 1.00 14.33 O ATOM 295 OE2 GLU A 18 13.851 -4.924 -9.519 1.00 18.17 O ATOM 0 H GLU A 18 9.200 -2.709 -6.689 1.00 7.29 H new ATOM 0 HA GLU A 18 11.855 -3.522 -5.529 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.323 -2.068 -8.096 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.895 -2.315 -7.360 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.396 -4.887 -7.563 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.074 -4.430 -8.619 1.00 12.65 H new ATOM 302 N PRO A 19 12.223 -0.930 -4.858 1.00 7.24 N ATOM 303 CA PRO A 19 12.341 0.389 -4.240 1.00 7.07 C ATOM 304 C PRO A 19 12.009 1.580 -5.098 1.00 6.65 C ATOM 305 O PRO A 19 11.630 2.599 -4.477 1.00 6.37 O ATOM 306 CB PRO A 19 13.830 0.465 -3.759 1.00 7.61 C ATOM 307 CG PRO A 19 14.287 -0.964 -3.583 1.00 8.16 C ATOM 308 CD PRO A 19 13.491 -1.747 -4.646 1.00 7.49 C ATOM 0 HA PRO A 19 11.593 0.461 -3.450 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.449 0.985 -4.490 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.909 1.018 -2.823 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.362 -1.061 -3.738 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.076 -1.329 -2.578 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.058 -1.846 -5.572 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.260 -2.756 -4.304 1.00 7.49 H new ATOM 316 N SER A 20 12.013 1.432 -6.478 1.00 6.80 N ATOM 317 CA SER A 20 11.652 2.543 -7.352 1.00 6.28 C ATOM 318 C SER A 20 10.257 2.500 -7.914 1.00 8.45 C ATOM 319 O SER A 20 9.944 3.323 -8.774 1.00 7.26 O ATOM 320 CB SER A 20 12.558 2.476 -8.638 1.00 8.57 C ATOM 321 OG SER A 20 12.456 1.245 -9.402 1.00 11.13 O ATOM 0 H SER A 20 12.259 0.569 -6.963 1.00 6.80 H new ATOM 0 HA SER A 20 11.763 3.427 -6.724 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.300 3.311 -9.289 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.597 2.614 -8.339 1.00 8.57 H new ATOM 0 HG SER A 20 13.050 1.293 -10.180 1.00 11.13 H new ATOM 327 N ASP A 21 9.477 1.475 -7.506 1.00 7.50 N ATOM 328 CA ASP A 21 8.053 1.438 -7.749 1.00 7.70 C ATOM 329 C ASP A 21 7.362 2.496 -6.934 1.00 7.08 C ATOM 330 O ASP A 21 7.859 2.810 -5.850 1.00 8.11 O ATOM 331 CB ASP A 21 7.515 0.016 -7.411 1.00 11.00 C ATOM 332 CG ASP A 21 8.013 -1.002 -8.411 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.631 -0.708 -9.457 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.890 -2.239 -8.158 1.00 18.03 O ATOM 0 H ASP A 21 9.833 0.662 -7.003 1.00 7.50 H new ATOM 0 HA ASP A 21 7.849 1.646 -8.799 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.833 -0.268 -6.408 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.425 0.026 -7.409 1.00 11.00 H new ATOM 339 N THR A 22 6.155 2.999 -7.395 1.00 5.37 N ATOM 340 CA THR A 22 5.476 4.103 -6.760 1.00 6.01 C ATOM 341 C THR A 22 4.450 3.451 -5.851 1.00 8.01 C ATOM 342 O THR A 22 4.040 2.283 -5.944 1.00 8.11 O ATOM 343 CB THR A 22 4.829 5.154 -7.637 1.00 8.92 C ATOM 344 OG1 THR A 22 3.882 4.500 -8.483 1.00 10.22 O ATOM 345 CG2 THR A 22 5.822 5.865 -8.499 1.00 9.65 C ATOM 0 H THR A 22 5.666 2.627 -8.209 1.00 5.37 H new ATOM 0 HA THR A 22 6.234 4.702 -6.256 1.00 6.01 H new ATOM 0 HB THR A 22 4.359 5.895 -6.991 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.448 5.162 -9.061 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.308 6.608 -9.109 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.561 6.360 -7.870 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.321 5.146 -9.148 1.00 9.65 H new ATOM 353 N ILE A 23 3.976 4.258 -4.851 1.00 8.32 N ATOM 354 CA ILE A 23 2.908 3.868 -3.895 1.00 9.92 C ATOM 355 C ILE A 23 1.616 3.685 -4.664 1.00 10.01 C ATOM 356 O ILE A 23 0.911 2.701 -4.473 1.00 8.71 O ATOM 357 CB ILE A 23 2.739 4.845 -2.749 1.00 10.78 C ATOM 358 CG1 ILE A 23 4.037 5.181 -1.992 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.662 4.351 -1.780 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.735 3.965 -1.427 1.00 12.30 C ATOM 0 H ILE A 23 4.331 5.201 -4.692 1.00 8.32 H new ATOM 0 HA ILE A 23 3.201 2.930 -3.424 1.00 9.92 H new ATOM 0 HB ILE A 23 2.425 5.782 -3.210 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.718 5.701 -2.666 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.807 5.869 -1.179 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.553 5.064 -0.963 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.713 4.257 -2.308 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.952 3.380 -1.378 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.641 4.275 -0.907 1.00 12.30 H new ATOM 0 HD12 ILE A 23 4.071 3.457 -0.728 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.996 3.286 -2.238 1.00 12.30 H new ATOM 372 N GLU A 24 1.298 4.494 -5.697 1.00 9.54 N ATOM 373 CA GLU A 24 0.209 4.361 -6.658 1.00 11.81 C ATOM 374 C GLU A 24 0.137 3.047 -7.444 1.00 11.14 C ATOM 375 O GLU A 24 -0.915 2.387 -7.699 1.00 10.62 O ATOM 376 CB GLU A 24 0.197 5.651 -7.539 1.00 19.24 C ATOM 377 CG GLU A 24 -0.979 5.607 -8.507 1.00 27.76 C ATOM 378 CD GLU A 24 -1.152 6.797 -9.472 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.269 6.970 -10.416 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.139 7.536 -9.342 1.00 34.80 O ATOM 0 H GLU A 24 1.854 5.328 -5.887 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.722 4.281 -6.096 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.124 6.534 -6.905 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.132 5.732 -8.093 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.889 4.700 -9.105 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.893 5.513 -7.921 1.00 27.76 H new ATOM 387 N ASN A 25 1.335 2.566 -7.875 1.00 9.43 N ATOM 388 CA ASN A 25 1.567 1.304 -8.583 1.00 10.96 C ATOM 389 C ASN A 25 1.189 0.162 -7.661 1.00 9.68 C ATOM 390 O ASN A 25 0.540 -0.814 -8.029 1.00 9.33 O ATOM 391 CB ASN A 25 3.068 1.292 -9.016 1.00 16.78 C ATOM 392 CG ASN A 25 3.363 0.199 -9.993 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.028 -0.793 -9.680 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.793 0.326 -11.206 1.00 24.70 N ATOM 0 H ASN A 25 2.200 3.084 -7.724 1.00 9.43 H new ATOM 0 HA ASN A 25 0.958 1.194 -9.480 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.324 2.254 -9.460 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.698 1.170 -8.135 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.904 -0.412 -11.901 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.250 1.160 -11.430 1.00 24.70 H new ATOM 401 N VAL A 26 1.547 0.176 -6.348 1.00 6.52 N ATOM 402 CA VAL A 26 1.235 -0.870 -5.302 1.00 5.53 C ATOM 403 C VAL A 26 -0.253 -0.864 -5.056 1.00 4.42 C ATOM 404 O VAL A 26 -0.834 -1.937 -4.938 1.00 3.40 O ATOM 405 CB VAL A 26 2.048 -0.840 -4.008 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.577 -1.985 -3.077 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.556 -1.021 -4.323 1.00 8.12 C ATOM 0 H VAL A 26 2.087 0.949 -5.959 1.00 6.52 H new ATOM 0 HA VAL A 26 1.565 -1.820 -5.724 1.00 5.53 H new ATOM 0 HB VAL A 26 1.898 0.121 -3.516 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.156 -1.965 -2.154 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.520 -1.854 -2.845 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.723 -2.943 -3.576 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.127 -0.998 -3.395 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.711 -1.978 -4.821 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.891 -0.214 -4.975 1.00 8.12 H new ATOM 417 N LYS A 27 -0.927 0.296 -5.185 1.00 2.64 N ATOM 418 CA LYS A 27 -2.440 0.328 -5.200 1.00 4.14 C ATOM 419 C LYS A 27 -3.081 -0.385 -6.399 1.00 5.58 C ATOM 420 O LYS A 27 -4.099 -1.064 -6.238 1.00 4.11 O ATOM 421 CB LYS A 27 -3.062 1.786 -5.026 1.00 3.97 C ATOM 422 CG LYS A 27 -2.619 2.360 -3.750 1.00 7.45 C ATOM 423 CD LYS A 27 -3.107 3.814 -3.662 1.00 9.02 C ATOM 424 CE LYS A 27 -2.754 4.439 -2.248 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.275 5.785 -2.230 1.00 15.47 N ATOM 0 H LYS A 27 -0.482 1.209 -5.279 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.698 -0.248 -4.311 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.751 2.426 -5.852 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.150 1.734 -5.055 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.015 1.779 -2.917 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.532 2.322 -3.677 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.646 4.406 -4.452 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.184 3.852 -3.823 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.193 3.846 -1.446 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.676 4.442 -2.088 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.702 6.370 -1.589 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.238 6.184 -3.190 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.261 5.771 -1.898 1.00 15.47 H new ATOM 439 N ALA A 28 -2.395 -0.365 -7.556 1.00 6.61 N ATOM 440 CA ALA A 28 -2.781 -1.140 -8.737 1.00 7.74 C ATOM 441 C ALA A 28 -2.581 -2.583 -8.508 1.00 9.17 C ATOM 442 O ALA A 28 -3.431 -3.376 -8.896 1.00 11.45 O ATOM 443 CB ALA A 28 -1.955 -0.734 -9.915 1.00 7.68 C ATOM 0 H ALA A 28 -1.553 0.194 -7.693 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.836 -0.943 -8.930 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.252 -1.318 -10.786 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.108 0.326 -10.119 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.902 -0.914 -9.700 1.00 7.68 H new ATOM 449 N LYS A 29 -1.528 -3.016 -7.897 1.00 8.96 N ATOM 450 CA LYS A 29 -1.258 -4.358 -7.443 1.00 7.90 C ATOM 451 C LYS A 29 -2.303 -4.937 -6.435 1.00 6.92 C ATOM 452 O LYS A 29 -2.911 -5.956 -6.696 1.00 6.87 O ATOM 453 CB LYS A 29 0.195 -4.509 -6.799 1.00 10.28 C ATOM 454 CG LYS A 29 1.383 -4.274 -7.693 1.00 14.94 C ATOM 455 CD LYS A 29 2.712 -4.450 -6.916 1.00 19.69 C ATOM 456 CE LYS A 29 3.921 -4.008 -7.718 1.00 22.63 C ATOM 457 NZ LYS A 29 4.109 -4.711 -9.035 1.00 24.98 N ATOM 0 H LYS A 29 -0.756 -2.386 -7.678 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.326 -4.941 -8.361 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.264 -3.816 -5.960 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.277 -5.516 -6.389 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.354 -4.970 -8.531 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.334 -3.269 -8.111 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.666 -3.877 -5.990 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.829 -5.497 -6.637 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.841 -2.937 -7.904 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.814 -4.161 -7.112 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.959 -4.342 -9.508 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.220 -5.732 -8.871 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.278 -4.546 -9.638 1.00 24.98 H new ATOM 471 N ILE A 30 -2.725 -4.155 -5.404 1.00 4.57 N ATOM 472 CA ILE A 30 -3.741 -4.527 -4.401 1.00 5.58 C ATOM 473 C ILE A 30 -5.107 -4.646 -5.044 1.00 7.26 C ATOM 474 O ILE A 30 -5.981 -5.485 -4.755 1.00 9.46 O ATOM 475 CB ILE A 30 -3.774 -3.580 -3.250 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.403 -3.594 -2.502 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.939 -3.898 -2.267 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.316 -2.541 -1.431 1.00 2.00 C ATOM 0 H ILE A 30 -2.350 -3.219 -5.250 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.458 -5.501 -4.001 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.953 -2.581 -3.648 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.248 -4.576 -2.054 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.599 -3.441 -3.222 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.926 -3.184 -1.444 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.890 -3.826 -2.794 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.818 -4.907 -1.874 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.342 -2.597 -0.944 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.442 -1.555 -1.879 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.101 -2.707 -0.693 1.00 2.00 H new ATOM 490 N GLN A 31 -5.407 -3.714 -6.040 1.00 7.06 N ATOM 491 CA GLN A 31 -6.570 -3.862 -6.858 1.00 8.67 C ATOM 492 C GLN A 31 -6.557 -5.045 -7.794 1.00 10.90 C ATOM 493 O GLN A 31 -7.573 -5.612 -8.083 1.00 9.63 O ATOM 494 CB GLN A 31 -6.718 -2.569 -7.711 1.00 9.12 C ATOM 495 CG GLN A 31 -7.802 -2.551 -8.829 1.00 10.76 C ATOM 496 CD GLN A 31 -7.710 -1.156 -9.570 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.642 -0.541 -9.581 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.881 -0.607 -9.953 1.00 14.76 N ATOM 0 H GLN A 31 -4.840 -2.892 -6.248 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.402 -4.034 -6.175 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.925 -1.742 -7.031 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.754 -2.364 -8.177 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.639 -3.368 -9.532 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.795 -2.691 -8.401 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.737 -1.161 -9.925 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.910 0.362 -10.271 1.00 14.76 H new ATOM 507 N ASP A 32 -5.372 -5.441 -8.299 1.00 10.93 N ATOM 508 CA ASP A 32 -5.208 -6.723 -9.042 1.00 14.01 C ATOM 509 C ASP A 32 -5.654 -7.889 -8.156 1.00 14.04 C ATOM 510 O ASP A 32 -6.395 -8.757 -8.621 1.00 13.39 O ATOM 511 CB ASP A 32 -3.785 -6.810 -9.657 1.00 18.01 C ATOM 512 CG ASP A 32 -3.790 -7.825 -10.776 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.830 -7.984 -11.417 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.794 -8.618 -10.883 1.00 26.29 O ATOM 0 H ASP A 32 -4.512 -4.899 -8.211 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.865 -6.777 -9.910 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.479 -5.835 -10.036 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.062 -7.096 -8.893 1.00 18.01 H new ATOM 519 N LYS A 33 -5.224 -7.862 -6.872 1.00 14.22 N ATOM 520 CA LYS A 33 -5.533 -8.858 -5.904 1.00 14.00 C ATOM 521 C LYS A 33 -7.005 -8.862 -5.454 1.00 12.37 C ATOM 522 O LYS A 33 -7.712 -9.756 -5.861 1.00 12.17 O ATOM 523 CB LYS A 33 -4.624 -8.744 -4.690 1.00 18.62 C ATOM 524 CG LYS A 33 -3.147 -9.081 -5.011 1.00 24.00 C ATOM 525 CD LYS A 33 -2.921 -10.623 -4.834 1.00 27.61 C ATOM 526 CE LYS A 33 -1.531 -11.120 -5.220 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.433 -12.568 -4.935 1.00 30.06 N ATOM 0 H LYS A 33 -4.638 -7.112 -6.504 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.359 -9.808 -6.409 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.682 -7.731 -4.292 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.983 -9.414 -3.909 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.906 -8.780 -6.031 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.482 -8.525 -4.349 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.108 -10.885 -3.793 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.660 -11.154 -5.434 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.346 -10.933 -6.278 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.769 -10.575 -4.662 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.486 -12.910 -5.197 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.593 -12.734 -3.921 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.151 -13.080 -5.487 1.00 30.06 H new ATOM 541 N GLU A 34 -7.540 -7.784 -4.848 1.00 10.11 N ATOM 542 CA GLU A 34 -8.730 -7.849 -4.095 1.00 10.07 C ATOM 543 C GLU A 34 -9.816 -7.071 -4.730 1.00 9.32 C ATOM 544 O GLU A 34 -10.955 -7.029 -4.307 1.00 11.61 O ATOM 545 CB GLU A 34 -8.453 -7.291 -2.635 1.00 14.77 C ATOM 546 CG GLU A 34 -7.649 -8.156 -1.711 1.00 18.75 C ATOM 547 CD GLU A 34 -8.407 -9.383 -1.160 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.607 -9.297 -0.699 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.835 -10.492 -1.238 1.00 21.95 O ATOM 0 H GLU A 34 -7.127 -6.852 -4.890 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.050 -8.890 -4.046 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.942 -6.333 -2.731 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.414 -7.093 -2.161 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.760 -8.501 -2.239 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.307 -7.550 -0.872 1.00 18.75 H new ATOM 556 N GLY A 35 -9.495 -6.323 -5.779 1.00 7.22 N ATOM 557 CA GLY A 35 -10.435 -5.636 -6.678 1.00 6.29 C ATOM 558 C GLY A 35 -10.858 -4.323 -6.212 1.00 6.93 C ATOM 559 O GLY A 35 -11.809 -3.727 -6.723 1.00 7.41 O ATOM 0 H GLY A 35 -8.523 -6.167 -6.046 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.970 -5.528 -7.658 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.317 -6.263 -6.811 1.00 6.29 H new ATOM 563 N ILE A 36 -10.177 -3.809 -5.162 1.00 5.86 N ATOM 564 CA ILE A 36 -10.539 -2.535 -4.484 1.00 6.07 C ATOM 565 C ILE A 36 -10.154 -1.340 -5.369 1.00 6.36 C ATOM 566 O ILE A 36 -8.981 -1.197 -5.645 1.00 6.18 O ATOM 567 CB ILE A 36 -9.950 -2.465 -3.091 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.276 -3.668 -2.200 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.456 -1.183 -2.388 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.150 -3.933 -1.169 1.00 9.49 C ATOM 0 H ILE A 36 -9.359 -4.264 -4.758 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.620 -2.496 -4.347 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.868 -2.462 -3.226 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.215 -3.490 -1.677 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.419 -4.553 -2.820 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.035 -1.128 -1.384 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.147 -0.308 -2.960 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.544 -1.208 -2.324 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.415 -4.793 -0.554 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.216 -4.136 -1.694 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.026 -3.057 -0.533 1.00 9.49 H new ATOM 582 N PRO A 37 -11.066 -0.414 -5.752 1.00 8.65 N ATOM 583 CA PRO A 37 -10.724 0.862 -6.351 1.00 9.18 C ATOM 584 C PRO A 37 -9.603 1.651 -5.592 1.00 9.85 C ATOM 585 O PRO A 37 -9.702 1.716 -4.366 1.00 8.51 O ATOM 586 CB PRO A 37 -12.073 1.601 -6.404 1.00 11.42 C ATOM 587 CG PRO A 37 -13.072 0.458 -6.528 1.00 9.27 C ATOM 588 CD PRO A 37 -12.499 -0.521 -5.534 1.00 8.33 C ATOM 0 HA PRO A 37 -10.271 0.743 -7.335 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.246 2.195 -5.506 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.129 2.283 -7.253 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -14.086 0.764 -6.270 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.110 0.049 -7.538 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.771 -0.262 -4.511 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.859 -1.534 -5.713 1.00 8.33 H new ATOM 596 N PRO A 38 -8.509 2.221 -6.244 1.00 8.71 N ATOM 597 CA PRO A 38 -7.482 2.919 -5.513 1.00 9.08 C ATOM 598 C PRO A 38 -7.873 4.007 -4.530 1.00 9.28 C ATOM 599 O PRO A 38 -7.222 4.169 -3.521 1.00 6.50 O ATOM 600 CB PRO A 38 -6.493 3.473 -6.526 1.00 10.31 C ATOM 601 CG PRO A 38 -6.622 2.464 -7.730 1.00 10.81 C ATOM 602 CD PRO A 38 -7.974 1.724 -7.500 1.00 12.00 C ATOM 0 HA PRO A 38 -7.075 2.160 -4.844 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.746 4.491 -6.823 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.479 3.500 -6.128 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.618 2.989 -8.685 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.787 1.763 -7.747 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.666 1.917 -8.320 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.823 0.645 -7.457 1.00 12.00 H new ATOM 610 N ASP A 39 -8.879 4.788 -4.828 1.00 11.20 N ATOM 611 CA ASP A 39 -9.355 5.906 -4.064 1.00 14.96 C ATOM 612 C ASP A 39 -9.730 5.508 -2.664 1.00 13.99 C ATOM 613 O ASP A 39 -9.731 6.267 -1.725 1.00 13.75 O ATOM 614 CB ASP A 39 -10.527 6.675 -4.738 1.00 24.16 C ATOM 615 CG ASP A 39 -10.060 7.399 -5.984 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.122 8.193 -5.868 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.615 7.252 -7.102 1.00 35.55 O ATOM 0 H ASP A 39 -9.427 4.645 -5.677 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.512 6.596 -4.021 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.323 5.977 -4.996 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.948 7.392 -4.033 1.00 24.16 H new ATOM 622 N GLN A 40 -10.063 4.176 -2.492 1.00 11.60 N ATOM 623 CA GLN A 40 -10.514 3.608 -1.246 1.00 10.76 C ATOM 624 C GLN A 40 -9.365 3.078 -0.427 1.00 8.01 C ATOM 625 O GLN A 40 -9.504 2.780 0.737 1.00 8.96 O ATOM 626 CB GLN A 40 -11.515 2.390 -1.453 1.00 11.14 C ATOM 627 CG GLN A 40 -12.897 2.809 -1.952 1.00 14.85 C ATOM 628 CD GLN A 40 -13.847 1.613 -2.169 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.806 0.568 -1.489 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.854 1.769 -3.080 1.00 18.16 N ATOM 0 H GLN A 40 -10.011 3.494 -3.249 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.019 4.428 -0.735 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.078 1.689 -2.165 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.626 1.857 -0.508 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.344 3.495 -1.233 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.789 3.355 -2.889 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.904 2.617 -3.645 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.556 1.038 -3.195 1.00 18.16 H new ATOM 639 N GLN A 41 -8.149 2.917 -1.047 1.00 6.52 N ATOM 640 CA GLN A 41 -7.031 2.379 -0.353 1.00 3.87 C ATOM 641 C GLN A 41 -6.281 3.465 0.356 1.00 4.79 C ATOM 642 O GLN A 41 -5.900 4.496 -0.208 1.00 6.34 O ATOM 643 CB GLN A 41 -6.088 1.650 -1.355 1.00 4.20 C ATOM 644 CG GLN A 41 -6.642 0.294 -1.911 1.00 3.20 C ATOM 645 CD GLN A 41 -5.733 -0.318 -2.981 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.495 -0.243 -2.951 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.338 -0.871 -4.068 1.00 7.13 N ATOM 0 H GLN A 41 -7.966 3.164 -2.020 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.391 1.665 0.388 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.888 2.316 -2.194 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.134 1.462 -0.863 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -6.756 -0.412 -1.089 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.634 0.456 -2.332 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.355 -0.939 -4.106 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.774 -1.217 -4.844 1.00 7.13 H new ATOM 656 N ARG A 42 -6.039 3.198 1.657 1.00 5.73 N ATOM 657 CA ARG A 42 -5.136 3.981 2.403 1.00 6.97 C ATOM 658 C ARG A 42 -4.115 3.040 2.986 1.00 7.15 C ATOM 659 O ARG A 42 -4.429 2.141 3.772 1.00 7.33 O ATOM 660 CB ARG A 42 -5.802 4.826 3.528 1.00 13.23 C ATOM 661 CG ARG A 42 -6.825 5.797 2.882 1.00 21.27 C ATOM 662 CD ARG A 42 -7.296 6.762 3.918 1.00 26.14 C ATOM 663 NE ARG A 42 -7.991 7.906 3.274 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.500 8.984 3.904 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.516 9.105 5.227 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.036 9.892 3.136 1.00 36.39 N ATOM 0 H ARG A 42 -6.476 2.438 2.178 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.686 4.715 1.735 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.301 4.174 4.245 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.046 5.385 4.078 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.365 6.331 2.051 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.669 5.240 2.475 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.971 6.261 4.612 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.449 7.123 4.501 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.093 7.873 2.260 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.132 8.363 5.812 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.912 9.940 5.658 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.051 9.760 2.125 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.440 10.734 3.547 1.00 36.39 H new ATOM 680 N LEU A 43 -2.834 3.209 2.610 1.00 4.65 N ATOM 681 CA LEU A 43 -1.722 2.378 2.969 1.00 3.51 C ATOM 682 C LEU A 43 -0.881 3.186 3.968 1.00 5.56 C ATOM 683 O LEU A 43 -0.502 4.383 3.821 1.00 4.19 O ATOM 684 CB LEU A 43 -0.868 2.120 1.721 1.00 3.74 C ATOM 685 CG LEU A 43 -1.572 1.597 0.446 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.551 1.400 -0.702 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.393 0.365 0.680 1.00 6.41 C ATOM 0 H LEU A 43 -2.554 3.985 2.010 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.055 1.428 3.388 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.364 3.052 1.464 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.093 1.403 1.991 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.284 2.366 0.146 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.067 1.032 -1.589 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.072 2.352 -0.930 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.205 0.677 -0.396 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.858 0.054 -0.256 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.752 -0.435 1.050 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.168 0.579 1.416 1.00 6.41 H new ATOM 699 N ILE A 44 -0.666 2.513 5.173 1.00 4.58 N ATOM 700 CA ILE A 44 0.002 3.084 6.323 1.00 5.55 C ATOM 701 C ILE A 44 1.249 2.298 6.623 1.00 5.46 C ATOM 702 O ILE A 44 1.229 1.084 6.730 1.00 6.04 O ATOM 703 CB ILE A 44 -0.887 3.274 7.537 1.00 6.80 C ATOM 704 CG1 ILE A 44 -1.851 4.515 7.457 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.032 3.301 8.797 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.075 4.602 6.496 1.00 13.90 C ATOM 0 H ILE A 44 -0.973 1.552 5.326 1.00 4.58 H new ATOM 0 HA ILE A 44 0.284 4.103 6.059 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.560 2.417 7.567 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.242 4.663 8.464 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.222 5.376 7.229 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.672 3.438 9.668 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.510 2.360 8.889 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.679 4.125 8.737 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.578 5.559 6.633 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.734 4.516 5.464 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.770 3.792 6.718 1.00 13.90 H new ATOM 718 N PHE A 45 2.385 2.946 6.900 1.00 6.75 N ATOM 719 CA PHE A 45 3.650 2.359 7.382 1.00 4.70 C ATOM 720 C PHE A 45 4.226 3.228 8.475 1.00 6.34 C ATOM 721 O PHE A 45 4.662 4.334 8.229 1.00 5.45 O ATOM 722 CB PHE A 45 4.462 2.115 6.079 1.00 5.51 C ATOM 723 CG PHE A 45 5.882 1.737 6.339 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.217 0.409 6.586 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.963 2.660 6.238 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.505 -0.011 6.787 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.309 2.272 6.509 1.00 6.64 C ATOM 728 CZ PHE A 45 8.544 0.900 6.792 1.00 6.84 C ATOM 0 H PHE A 45 2.455 3.957 6.788 1.00 6.75 H new ATOM 0 HA PHE A 45 3.596 1.401 7.900 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.982 1.326 5.501 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.438 3.017 5.468 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.425 -0.324 6.621 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.758 3.680 5.949 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.710 -1.060 6.942 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.115 2.991 6.499 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.546 0.565 7.014 1.00 6.84 H new ATOM 738 N ALA A 46 4.182 2.650 9.715 1.00 6.53 N ATOM 739 CA ALA A 46 4.627 3.279 10.933 1.00 7.15 C ATOM 740 C ALA A 46 3.999 4.593 11.341 1.00 9.00 C ATOM 741 O ALA A 46 4.731 5.546 11.497 1.00 11.15 O ATOM 742 CB ALA A 46 6.117 3.314 11.024 1.00 8.99 C ATOM 0 H ALA A 46 3.821 1.708 9.864 1.00 6.53 H new ATOM 0 HA ALA A 46 4.224 2.607 11.691 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.413 3.796 11.956 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.507 2.296 11.001 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.520 3.876 10.181 1.00 8.99 H new ATOM 748 N GLY A 47 2.649 4.651 11.442 1.00 9.35 N ATOM 749 CA GLY A 47 2.019 5.867 11.781 1.00 11.68 C ATOM 750 C GLY A 47 1.941 6.914 10.654 1.00 11.14 C ATOM 751 O GLY A 47 1.336 7.998 10.868 1.00 13.93 O ATOM 0 H GLY A 47 2.019 3.863 11.289 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.006 5.648 12.120 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.550 6.307 12.625 1.00 11.68 H new ATOM 755 N LYS A 48 2.438 6.645 9.425 1.00 10.47 N ATOM 756 CA LYS A 48 2.259 7.601 8.301 1.00 8.82 C ATOM 757 C LYS A 48 1.419 7.006 7.185 1.00 7.68 C ATOM 758 O LYS A 48 1.631 5.904 6.744 1.00 6.47 O ATOM 759 CB LYS A 48 3.652 8.010 7.645 1.00 9.74 C ATOM 760 CG LYS A 48 4.675 8.531 8.736 1.00 14.14 C ATOM 761 CD LYS A 48 4.187 9.856 9.330 1.00 16.32 C ATOM 762 CE LYS A 48 5.226 10.486 10.237 1.00 20.04 C ATOM 763 NZ LYS A 48 6.345 11.057 9.364 1.00 23.92 N ATOM 0 H LYS A 48 2.953 5.798 9.186 1.00 10.47 H new ATOM 0 HA LYS A 48 1.766 8.470 8.737 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.077 7.151 7.126 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.489 8.786 6.897 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.784 7.788 9.526 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.659 8.666 8.287 1.00 14.14 H new ATOM 0 HD2 LYS A 48 3.942 10.547 8.523 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.269 9.685 9.893 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.775 11.274 10.840 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.625 9.744 10.929 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.950 11.679 9.938 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.916 10.278 8.978 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 5.931 11.603 8.582 1.00 23.92 H new ATOM 777 N GLN A 49 0.480 7.855 6.722 1.00 8.89 N ATOM 778 CA GLN A 49 -0.335 7.595 5.571 1.00 7.18 C ATOM 779 C GLN A 49 0.409 7.920 4.301 1.00 8.23 C ATOM 780 O GLN A 49 0.912 9.060 4.130 1.00 9.70 O ATOM 781 CB GLN A 49 -1.687 8.369 5.586 1.00 11.67 C ATOM 782 CG GLN A 49 -2.592 8.020 4.335 1.00 15.82 C ATOM 783 CD GLN A 49 -3.949 8.732 4.638 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.585 8.411 5.625 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.282 9.692 3.786 1.00 20.67 N ATOM 0 H GLN A 49 0.281 8.753 7.163 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.566 6.530 5.607 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.229 8.132 6.501 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.490 9.441 5.601 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.149 8.384 3.408 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.722 6.943 4.225 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.685 9.891 2.983 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.135 10.231 3.933 1.00 20.67 H new ATOM 794 N LEU A 50 0.579 6.906 3.417 1.00 6.51 N ATOM 795 CA LEU A 50 1.498 6.956 2.269 1.00 7.41 C ATOM 796 C LEU A 50 0.782 7.594 1.031 1.00 8.27 C ATOM 797 O LEU A 50 -0.314 7.206 0.602 1.00 8.34 O ATOM 798 CB LEU A 50 2.025 5.552 1.905 1.00 7.13 C ATOM 799 CG LEU A 50 2.706 4.819 3.126 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.289 3.510 2.579 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.876 5.591 3.708 1.00 9.11 C ATOM 0 H LEU A 50 0.073 6.023 3.488 1.00 6.51 H new ATOM 0 HA LEU A 50 2.350 7.574 2.552 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.199 4.943 1.536 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.745 5.639 1.091 1.00 7.13 H new ATOM 0 HG LEU A 50 1.955 4.694 3.906 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.774 2.962 3.387 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.488 2.903 2.158 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.020 3.734 1.803 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.300 5.034 4.543 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.638 5.730 2.941 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.532 6.564 4.058 1.00 9.11 H new ATOM 813 N GLU A 51 1.398 8.683 0.496 1.00 9.43 N ATOM 814 CA GLU A 51 1.072 9.426 -0.660 1.00 11.90 C ATOM 815 C GLU A 51 1.405 8.754 -2.034 1.00 11.49 C ATOM 816 O GLU A 51 2.467 8.114 -2.138 1.00 9.88 O ATOM 817 CB GLU A 51 1.590 10.883 -0.679 1.00 16.56 C ATOM 818 CG GLU A 51 0.894 11.821 0.370 1.00 26.06 C ATOM 819 CD GLU A 51 1.377 13.237 0.363 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.173 13.744 -0.532 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.935 14.070 1.220 1.00 32.13 O ATOM 0 H GLU A 51 2.225 9.071 0.950 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.013 9.444 -0.560 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.664 10.879 -0.491 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.442 11.297 -1.676 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.180 11.817 0.184 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.046 11.405 1.366 1.00 26.06 H new ATOM 828 N ASP A 52 0.511 8.828 -3.047 1.00 12.71 N ATOM 829 CA ASP A 52 0.516 8.166 -4.306 1.00 16.56 C ATOM 830 C ASP A 52 1.711 8.438 -5.246 1.00 15.83 C ATOM 831 O ASP A 52 2.205 7.487 -5.847 1.00 17.21 O ATOM 832 CB ASP A 52 -0.821 8.519 -4.979 1.00 21.05 C ATOM 833 CG ASP A 52 -1.908 7.922 -4.144 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.210 8.456 -3.034 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.315 6.811 -4.596 1.00 28.37 O ATOM 0 H ASP A 52 -0.309 9.428 -2.959 1.00 12.71 H new ATOM 0 HA ASP A 52 0.637 7.101 -4.109 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.941 9.600 -5.052 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.856 8.125 -5.995 1.00 21.05 H new ATOM 840 N GLY A 53 2.209 9.692 -5.347 1.00 15.00 N ATOM 841 CA GLY A 53 3.095 10.198 -6.335 1.00 11.77 C ATOM 842 C GLY A 53 4.518 10.101 -5.820 1.00 11.10 C ATOM 843 O GLY A 53 5.437 10.796 -6.306 1.00 11.25 O ATOM 0 H GLY A 53 1.960 10.409 -4.666 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.990 9.631 -7.260 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.848 11.234 -6.566 1.00 11.77 H new ATOM 847 N ARG A 54 4.778 9.254 -4.865 1.00 8.53 N ATOM 848 CA ARG A 54 6.110 8.948 -4.381 1.00 9.05 C ATOM 849 C ARG A 54 6.445 7.501 -4.492 1.00 8.96 C ATOM 850 O ARG A 54 5.653 6.718 -4.981 1.00 11.60 O ATOM 851 CB ARG A 54 6.336 9.392 -2.928 1.00 7.97 C ATOM 852 CG ARG A 54 5.515 10.628 -2.471 1.00 9.62 C ATOM 853 CD ARG A 54 6.093 11.444 -1.209 1.00 12.20 C ATOM 854 NE ARG A 54 5.207 12.533 -0.840 1.00 18.23 N ATOM 855 CZ ARG A 54 5.342 13.240 0.284 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.286 13.026 1.170 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.434 14.195 0.548 1.00 23.38 N ATOM 0 H ARG A 54 4.047 8.734 -4.379 1.00 8.53 H new ATOM 0 HA ARG A 54 6.772 9.519 -5.032 1.00 9.05 H new ATOM 0 HB2 ARG A 54 6.098 8.556 -2.270 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.395 9.612 -2.794 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.433 11.315 -3.314 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.505 10.297 -2.230 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.217 10.769 -0.362 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.080 11.840 -1.449 1.00 12.20 H new ATOM 0 HE ARG A 54 4.442 12.770 -1.472 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.969 12.284 1.018 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.336 13.601 2.011 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.667 14.364 -0.103 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.512 14.751 1.399 1.00 23.38 H new ATOM 871 N THR A 55 7.657 7.160 -4.127 1.00 9.05 N ATOM 872 CA THR A 55 8.288 5.884 -4.297 1.00 9.03 C ATOM 873 C THR A 55 8.363 5.152 -3.009 1.00 8.15 C ATOM 874 O THR A 55 8.173 5.795 -1.952 1.00 5.91 O ATOM 875 CB THR A 55 9.687 5.807 -4.809 1.00 11.15 C ATOM 876 OG1 THR A 55 10.663 6.522 -4.016 1.00 11.95 O ATOM 877 CG2 THR A 55 9.655 6.396 -6.243 1.00 11.71 C ATOM 0 H THR A 55 8.274 7.828 -3.665 1.00 9.05 H new ATOM 0 HA THR A 55 7.634 5.472 -5.065 1.00 9.03 H new ATOM 0 HB THR A 55 10.006 4.765 -4.771 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.547 7.486 -4.147 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.657 6.366 -6.671 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.978 5.808 -6.863 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.308 7.429 -6.205 1.00 11.71 H new ATOM 885 N LEU A 56 8.619 3.869 -3.014 1.00 6.91 N ATOM 886 CA LEU A 56 8.907 2.989 -1.859 1.00 8.29 C ATOM 887 C LEU A 56 10.210 3.469 -1.132 1.00 8.05 C ATOM 888 O LEU A 56 10.265 3.587 0.060 1.00 10.17 O ATOM 889 CB LEU A 56 8.975 1.472 -2.248 1.00 6.60 C ATOM 890 CG LEU A 56 7.570 0.769 -2.237 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.859 1.188 -3.523 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.681 -0.727 -2.114 1.00 8.64 C ATOM 0 H LEU A 56 8.638 3.348 -3.890 1.00 6.91 H new ATOM 0 HA LEU A 56 8.071 3.071 -1.165 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.414 1.377 -3.241 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.639 0.955 -1.555 1.00 6.60 H new ATOM 0 HG LEU A 56 6.997 1.079 -1.363 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.874 0.723 -3.562 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.750 2.272 -3.542 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.446 0.868 -4.384 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.684 -1.167 -2.111 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.248 -1.120 -2.957 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.191 -0.979 -1.184 1.00 8.64 H new ATOM 904 N SER A 57 11.234 3.839 -1.834 1.00 8.92 N ATOM 905 CA SER A 57 12.477 4.345 -1.322 1.00 9.00 C ATOM 906 C SER A 57 12.400 5.669 -0.586 1.00 9.44 C ATOM 907 O SER A 57 12.982 5.826 0.475 1.00 10.91 O ATOM 908 CB SER A 57 13.463 4.464 -2.531 1.00 10.32 C ATOM 909 OG SER A 57 14.784 4.944 -2.108 1.00 13.59 O ATOM 0 H SER A 57 11.227 3.794 -2.853 1.00 8.92 H new ATOM 0 HA SER A 57 12.815 3.641 -0.562 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.566 3.492 -3.014 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.048 5.146 -3.273 1.00 10.32 H new ATOM 0 HG SER A 57 15.375 5.005 -2.887 1.00 13.59 H new ATOM 915 N ASP A 58 11.583 6.604 -1.102 1.00 9.11 N ATOM 916 CA ASP A 58 11.279 7.934 -0.461 1.00 7.91 C ATOM 917 C ASP A 58 10.749 7.694 0.987 1.00 9.12 C ATOM 918 O ASP A 58 11.026 8.407 1.955 1.00 8.61 O ATOM 919 CB ASP A 58 10.203 8.669 -1.197 1.00 8.41 C ATOM 920 CG ASP A 58 10.769 9.314 -2.415 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.717 10.138 -2.310 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.264 9.013 -3.524 1.00 11.70 O ATOM 0 H ASP A 58 11.098 6.473 -1.990 1.00 9.11 H new ATOM 0 HA ASP A 58 12.199 8.519 -0.473 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.406 7.980 -1.477 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.758 9.424 -0.549 1.00 8.41 H new ATOM 927 N TYR A 59 9.872 6.619 1.153 1.00 7.97 N ATOM 928 CA TYR A 59 9.094 6.283 2.358 1.00 8.45 C ATOM 929 C TYR A 59 9.894 5.147 3.189 1.00 10.98 C ATOM 930 O TYR A 59 9.378 4.695 4.207 1.00 12.95 O ATOM 931 CB TYR A 59 7.708 5.825 1.946 1.00 7.94 C ATOM 932 CG TYR A 59 6.775 7.005 1.795 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.477 7.782 2.929 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.054 7.303 0.610 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.510 8.828 2.879 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.116 8.335 0.526 1.00 6.52 C ATOM 937 CZ TYR A 59 4.816 9.067 1.684 1.00 6.76 C ATOM 938 OH TYR A 59 3.809 10.073 1.568 1.00 7.63 O ATOM 0 H TYR A 59 9.705 5.954 0.397 1.00 7.97 H new ATOM 0 HA TYR A 59 8.972 7.152 3.004 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.766 5.279 1.005 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.312 5.135 2.691 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.992 7.582 3.857 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.239 6.703 -0.269 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.314 9.431 3.753 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.632 8.564 -0.412 1.00 6.52 H new ATOM 0 HH TYR A 59 4.190 10.869 1.142 1.00 7.63 H new ATOM 948 N ASN A 60 11.035 4.728 2.689 1.00 12.38 N ATOM 949 CA ASN A 60 11.894 3.677 3.233 1.00 13.94 C ATOM 950 C ASN A 60 11.294 2.363 3.489 1.00 14.16 C ATOM 951 O ASN A 60 11.540 1.745 4.521 1.00 14.26 O ATOM 952 CB ASN A 60 12.613 4.123 4.646 1.00 19.23 C ATOM 953 CG ASN A 60 13.422 5.420 4.603 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.588 6.039 3.527 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.845 5.922 5.780 1.00 24.09 N ATOM 0 H ASN A 60 11.421 5.133 1.836 1.00 12.38 H new ATOM 0 HA ASN A 60 12.595 3.560 2.406 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.840 4.224 5.408 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.273 3.316 4.966 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.313 6.828 5.809 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.697 5.396 6.641 1.00 24.09 H new ATOM 962 N ILE A 61 10.523 1.834 2.544 1.00 11.08 N ATOM 963 CA ILE A 61 9.913 0.505 2.748 1.00 11.78 C ATOM 964 C ILE A 61 10.877 -0.610 2.343 1.00 13.74 C ATOM 965 O ILE A 61 11.612 -0.436 1.391 1.00 14.60 O ATOM 966 CB ILE A 61 8.546 0.379 1.931 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.538 1.468 2.367 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.989 -1.018 2.132 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.493 1.698 1.314 1.00 11.42 C ATOM 0 H ILE A 61 10.305 2.280 1.653 1.00 11.08 H new ATOM 0 HA ILE A 61 9.694 0.398 3.811 1.00 11.78 H new ATOM 0 HB ILE A 61 8.733 0.537 0.869 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.058 1.170 3.299 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.069 2.399 2.565 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.055 -1.120 1.580 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.708 -1.752 1.768 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.804 -1.187 3.193 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.800 2.469 1.651 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.973 2.020 0.390 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.946 0.772 1.135 1.00 11.42 H new ATOM 981 N GLN A 62 10.995 -1.634 3.172 1.00 13.97 N ATOM 982 CA GLN A 62 12.082 -2.573 3.212 1.00 15.52 C ATOM 983 C GLN A 62 11.631 -3.972 3.044 1.00 13.94 C ATOM 984 O GLN A 62 10.400 -4.265 2.980 1.00 12.15 O ATOM 985 CB GLN A 62 12.847 -2.415 4.500 1.00 19.53 C ATOM 986 CG GLN A 62 13.561 -1.030 4.570 1.00 26.38 C ATOM 987 CD GLN A 62 14.427 -1.043 5.754 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.065 -1.517 6.862 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.667 -0.517 5.603 1.00 32.71 N ATOM 0 H GLN A 62 10.285 -1.836 3.875 1.00 13.97 H new ATOM 0 HA GLN A 62 12.736 -2.352 2.369 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.166 -2.518 5.345 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.586 -3.212 4.587 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.147 -0.854 3.668 1.00 26.38 H new ATOM 0 HG3 GLN A 62 12.830 -0.224 4.638 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.953 -0.135 4.701 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.315 -0.503 6.391 1.00 32.71 H new ATOM 998 N LYS A 63 12.558 -4.909 2.943 1.00 11.73 N ATOM 999 CA LYS A 63 12.307 -6.351 2.827 1.00 11.97 C ATOM 1000 C LYS A 63 11.443 -6.960 3.999 1.00 10.41 C ATOM 1001 O LYS A 63 11.736 -6.646 5.185 1.00 9.59 O ATOM 1002 CB LYS A 63 13.654 -7.097 2.584 1.00 13.73 C ATOM 1003 CG LYS A 63 14.658 -7.017 3.713 1.00 16.98 C ATOM 1004 CD LYS A 63 15.911 -7.812 3.491 1.00 20.19 C ATOM 1005 CE LYS A 63 16.626 -7.570 2.139 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.963 -8.238 2.113 1.00 25.97 N ATOM 0 H LYS A 63 13.553 -4.684 2.939 1.00 11.73 H new ATOM 0 HA LYS A 63 11.669 -6.505 1.956 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.437 -8.147 2.388 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.115 -6.693 1.682 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.929 -5.973 3.868 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.182 -7.362 4.631 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.610 -7.587 4.297 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.666 -8.871 3.568 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.010 -7.950 1.324 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.747 -6.499 1.974 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.422 -8.061 1.197 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 18.557 -7.856 2.877 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.842 -9.262 2.247 1.00 25.97 H new ATOM 1020 N GLU A 64 10.359 -7.689 3.677 1.00 10.04 N ATOM 1021 CA GLU A 64 9.405 -8.228 4.652 1.00 10.94 C ATOM 1022 C GLU A 64 8.733 -7.174 5.475 1.00 9.74 C ATOM 1023 O GLU A 64 8.131 -7.466 6.472 1.00 9.42 O ATOM 1024 CB GLU A 64 9.879 -9.403 5.492 1.00 18.31 C ATOM 1025 CG GLU A 64 10.085 -10.759 4.683 1.00 24.16 C ATOM 1026 CD GLU A 64 10.582 -11.936 5.491 1.00 29.00 C ATOM 1027 OE1 GLU A 64 9.711 -12.574 6.189 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.824 -12.187 5.517 1.00 32.61 O ATOM 0 H GLU A 64 10.121 -7.922 2.713 1.00 10.04 H new ATOM 0 HA GLU A 64 8.647 -8.669 4.005 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.821 -9.134 5.970 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.156 -9.577 6.289 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.136 -11.033 4.222 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.791 -10.574 3.873 1.00 24.16 H new ATOM 1035 N SER A 65 8.709 -5.863 5.064 1.00 6.85 N ATOM 1036 CA SER A 65 7.961 -4.801 5.786 1.00 6.90 C ATOM 1037 C SER A 65 6.450 -5.014 5.727 1.00 4.72 C ATOM 1038 O SER A 65 5.912 -5.544 4.792 1.00 3.91 O ATOM 1039 CB SER A 65 8.149 -3.395 5.086 1.00 7.28 C ATOM 1040 OG SER A 65 9.444 -2.910 5.302 1.00 10.56 O ATOM 0 H SER A 65 9.202 -5.528 4.236 1.00 6.85 H new ATOM 0 HA SER A 65 8.348 -4.838 6.804 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.962 -3.487 4.016 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.419 -2.687 5.477 1.00 7.28 H new ATOM 0 HG SER A 65 9.398 -1.986 5.626 1.00 10.56 H new ATOM 1046 N THR A 66 5.742 -4.516 6.744 1.00 4.48 N ATOM 1047 CA THR A 66 4.286 -4.533 6.698 1.00 3.80 C ATOM 1048 C THR A 66 3.611 -3.237 6.467 1.00 4.60 C ATOM 1049 O THR A 66 3.777 -2.285 7.202 1.00 5.33 O ATOM 1050 CB THR A 66 3.734 -5.190 8.035 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.301 -6.341 8.444 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.202 -5.472 8.034 1.00 3.40 C ATOM 0 H THR A 66 6.144 -4.107 7.587 1.00 4.48 H new ATOM 0 HA THR A 66 4.044 -5.119 5.812 1.00 3.80 H new ATOM 0 HB THR A 66 4.010 -4.393 8.725 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.875 -6.638 9.275 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.914 -5.920 8.985 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.660 -4.537 7.895 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.959 -6.157 7.222 1.00 3.40 H new ATOM 1060 N LEU A 67 2.841 -3.153 5.403 1.00 4.17 N ATOM 1061 CA LEU A 67 2.003 -2.077 5.025 1.00 3.85 C ATOM 1062 C LEU A 67 0.630 -2.303 5.530 1.00 3.80 C ATOM 1063 O LEU A 67 0.109 -3.435 5.510 1.00 5.54 O ATOM 1064 CB LEU A 67 1.915 -1.781 3.450 1.00 7.18 C ATOM 1065 CG LEU A 67 2.856 -0.758 2.953 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.324 -1.198 3.155 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.729 -0.637 1.402 1.00 11.66 C ATOM 0 H LEU A 67 2.795 -3.918 4.730 1.00 4.17 H new ATOM 0 HA LEU A 67 2.472 -1.201 5.473 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.095 -2.711 2.910 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.899 -1.465 3.211 1.00 7.18 H new ATOM 0 HG LEU A 67 2.620 0.161 3.490 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.991 -0.423 2.779 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.514 -1.356 4.217 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.504 -2.126 2.612 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.425 0.119 1.038 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.963 -1.597 0.942 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.711 -0.348 1.142 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.061 -1.263 6.057 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.302 -1.467 6.694 1.00 4.17 C ATOM 1081 C HIS A 68 -2.442 -0.893 5.783 1.00 5.32 C ATOM 1082 O HIS A 68 -2.497 0.277 5.455 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.384 -0.747 8.077 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.297 -1.274 8.935 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.034 -1.057 8.763 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.327 -2.371 9.760 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.742 -1.995 9.447 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.965 -2.835 10.088 1.00 16.30 N ATOM 0 H HIS A 68 0.253 -0.293 6.033 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.413 -2.539 6.856 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.281 0.331 7.952 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.355 -0.923 8.541 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.440 -0.305 8.206 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.238 -2.828 10.118 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.821 -2.043 9.461 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.347 -1.774 5.393 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.395 -1.369 4.450 1.00 3.97 C ATOM 1098 C LEU A 69 -5.583 -0.997 5.276 1.00 5.07 C ATOM 1099 O LEU A 69 -6.038 -1.784 6.128 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.749 -2.483 3.433 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.917 -2.216 2.505 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.818 -0.859 1.798 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.081 -3.372 1.488 1.00 9.96 C ATOM 0 H LEU A 69 -3.386 -2.746 5.698 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.048 -0.532 3.845 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.868 -2.678 2.822 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.959 -3.396 3.989 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.812 -2.170 3.125 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.682 -0.724 1.147 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.796 -0.062 2.541 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.906 -0.825 1.202 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.925 -3.161 0.831 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.172 -3.465 0.893 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.262 -4.304 2.023 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.045 0.235 5.153 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.257 0.710 5.805 1.00 6.26 C ATOM 1117 C VAL A 70 -8.160 1.231 4.716 1.00 9.22 C ATOM 1118 O VAL A 70 -7.753 2.074 3.871 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.940 1.905 6.783 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.216 2.440 7.409 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.875 1.423 7.822 1.00 8.54 C ATOM 0 H VAL A 70 -5.582 0.947 4.588 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.710 -0.100 6.378 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.513 2.750 6.243 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.974 3.264 8.080 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.885 2.795 6.625 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.706 1.645 7.972 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.642 2.237 8.509 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.271 0.577 8.383 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.968 1.119 7.299 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.381 0.656 4.611 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.368 1.072 3.568 1.00 16.06 C ATOM 1133 C LEU A 71 -11.156 2.280 3.912 1.00 18.09 C ATOM 1134 O LEU A 71 -11.444 2.554 5.046 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.333 -0.107 3.158 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.538 -1.355 2.673 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.421 -2.570 2.410 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.644 -0.920 1.472 1.00 19.57 C ATOM 0 H LEU A 71 -9.710 -0.089 5.225 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.750 1.342 2.711 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.957 -0.380 4.009 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.003 0.229 2.366 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.886 -1.713 3.470 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.803 -3.403 2.075 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.939 -2.848 3.327 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.153 -2.328 1.639 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.075 -1.778 1.112 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.274 -0.540 0.668 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.956 -0.138 1.795 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.400 3.075 2.892 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.027 4.350 3.054 1.00 25.83 C ATOM 1152 C ARG A 72 -13.113 4.580 1.984 1.00 27.74 C ATOM 1153 O ARG A 72 -12.833 4.874 0.817 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.942 5.459 3.097 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.629 6.803 3.572 1.00 31.79 C ATOM 1156 CD ARG A 72 -12.067 7.698 2.392 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.456 9.034 3.018 1.00 35.08 N ATOM 1158 CZ ARG A 72 -12.294 10.222 2.397 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -11.897 10.271 1.119 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.660 11.367 2.976 1.00 35.02 N ATOM 0 H ARG A 72 -11.164 2.845 1.927 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.556 4.384 4.006 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.140 5.180 3.780 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.492 5.589 2.113 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.499 6.565 4.184 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.935 7.357 4.205 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -11.258 7.822 1.672 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -12.907 7.257 1.855 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.860 9.029 3.955 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -11.715 9.407 0.608 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -11.777 11.172 0.656 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -13.073 11.358 3.909 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.527 12.252 2.486 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.406 4.553 2.309 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.570 5.047 1.483 1.00 30.76 C ATOM 1176 C LEU A 73 -15.641 6.517 1.675 1.00 32.18 C ATOM 1177 O LEU A 73 -15.251 7.092 2.670 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.916 4.369 1.942 1.00 30.53 C ATOM 1179 CG LEU A 73 -17.073 2.956 1.363 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -18.429 2.291 1.761 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.866 2.791 -0.142 1.00 29.11 C ATOM 0 H LEU A 73 -14.715 4.169 3.202 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.427 4.794 0.432 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.945 4.320 3.031 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.758 4.985 1.628 1.00 30.53 H new ATOM 0 HG LEU A 73 -16.234 2.442 1.832 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.487 1.294 1.325 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -18.493 2.216 2.847 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -19.255 2.898 1.390 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.006 1.745 -0.416 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.588 3.407 -0.678 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.856 3.103 -0.407 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.326 7.212 0.754 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.493 8.698 0.732 1.00 35.33 C ATOM 1195 C ARG A 74 -17.298 9.327 1.851 1.00 36.22 C ATOM 1196 O ARG A 74 -17.272 10.561 2.043 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.102 9.153 -0.647 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.186 8.922 -1.868 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.212 10.001 -2.176 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.420 9.565 -3.355 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.241 10.083 -3.771 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -12.609 11.126 -3.198 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -12.630 9.467 -4.760 1.00 41.93 N ATOM 0 H ARG A 74 -16.798 6.754 -0.025 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.477 9.063 0.886 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.039 8.620 -0.808 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.345 10.214 -0.588 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.632 7.997 -1.710 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.816 8.770 -2.744 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.730 10.936 -2.387 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.560 10.184 -1.322 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.804 8.798 -3.907 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.019 11.587 -2.386 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -11.720 11.454 -3.576 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.048 8.636 -5.179 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -11.739 9.820 -5.108 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.946 8.496 2.602 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.793 8.956 3.690 1.00 36.07 C ATOM 1219 C GLY A 75 -18.086 9.016 5.024 1.00 36.16 C ATOM 1220 O GLY A 75 -18.484 8.379 6.000 1.00 36.26 O ATOM 0 H GLY A 75 -17.913 7.483 2.492 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -19.176 9.947 3.447 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.654 8.293 3.774 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.965 9.720 5.056 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.966 9.823 6.135 1.00 36.19 C ATOM 1226 C GLY A 76 -14.612 10.010 5.430 1.00 36.20 C ATOM 1227 O GLY A 76 -13.732 9.070 5.483 1.00 0.00 O ATOM 1228 OXT GLY A 76 -14.440 11.128 4.885 1.00 0.00 O ATOM 0 H GLY A 76 -16.696 10.292 4.255 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -16.185 10.664 6.793 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.965 8.926 6.755 1.00 36.19 H new TER 1232 GLY A 76