USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 130:sc= 1.2 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 1.01 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -178:sc= 0.884 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc= 0.776 USER MOD Single : A 1 MET CE :methyl -178:sc= -0.0325 (180deg=-0.042) USER MOD Single : A 1 MET N :NH3+ -171:sc= 2.47 (180deg=2.31) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 170:sc= 0.0285 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 142:sc= 0.75 (180deg=0.321) USER MOD Single : A 14 THR OG1 : rot -93:sc= 0.0654 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0417 USER MOD Single : A 22 THR OG1 : rot -170:sc= 0.371 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= 1.33 (180deg=1.15) USER MOD Single : A 29 LYS NZ :NH3+ -106:sc= 0.647 (180deg=0.0438) USER MOD Single : A 31 GLN : amide:sc= -1.02 K(o=-1,f=-1.6) USER MOD Single : A 33 LYS NZ :NH3+ -157:sc= -0.0221 (180deg=-0.428) USER MOD Single : A 40 GLN : amide:sc= -0.0949 K(o=-0.095,f=-1.5) USER MOD Single : A 41 GLN : amide:sc= 0.204 K(o=0.2,f=-2) USER MOD Single : A 48 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0929) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 59 TYR OH : rot 70:sc= 0.222 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0.18 X(o=0.18,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 93:sc= 0.792 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.0711 K(o=0.071,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.717 -7.032 -4.230 1.00 9.67 N ATOM 2 CA MET A 1 11.486 -7.400 -2.800 1.00 10.38 C ATOM 3 C MET A 1 10.127 -7.787 -2.399 1.00 9.62 C ATOM 4 O MET A 1 9.137 -7.485 -3.060 1.00 9.62 O ATOM 5 CB MET A 1 11.977 -6.245 -1.850 1.00 13.77 C ATOM 6 CG MET A 1 11.201 -4.944 -1.758 1.00 16.29 C ATOM 7 SD MET A 1 11.997 -3.604 -0.833 1.00 17.17 S ATOM 8 CE MET A 1 10.537 -2.569 -0.964 1.00 16.11 C ATOM 0 H1 MET A 1 12.738 -6.931 -4.402 1.00 9.67 H new ATOM 0 H2 MET A 1 11.334 -7.777 -4.846 1.00 9.67 H new ATOM 0 H3 MET A 1 11.240 -6.132 -4.438 1.00 9.67 H new ATOM 0 HA MET A 1 12.071 -8.314 -2.698 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.034 -6.658 -0.843 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.994 -5.993 -2.149 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.002 -4.591 -2.770 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.235 -5.152 -1.297 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.731 -1.605 -0.495 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.291 -2.418 -2.015 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.700 -3.055 -0.462 1.00 16.11 H new ATOM 20 N GLN A 2 10.015 -8.436 -1.252 1.00 9.27 N ATOM 21 CA GLN A 2 8.695 -8.852 -0.746 1.00 9.07 C ATOM 22 C GLN A 2 8.237 -7.756 0.173 1.00 8.72 C ATOM 23 O GLN A 2 9.033 -7.240 1.007 1.00 8.22 O ATOM 24 CB GLN A 2 8.767 -10.266 -0.094 1.00 14.46 C ATOM 25 CG GLN A 2 9.447 -11.268 -1.054 1.00 17.01 C ATOM 26 CD GLN A 2 9.149 -12.708 -0.607 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.758 -13.148 0.375 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.149 -13.360 -1.196 1.00 19.49 N ATOM 0 H GLN A 2 10.802 -8.688 -0.654 1.00 9.27 H new ATOM 0 HA GLN A 2 7.958 -8.973 -1.540 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.324 -10.214 0.842 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.763 -10.612 0.151 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.087 -11.112 -2.071 1.00 17.01 H new ATOM 0 HG3 GLN A 2 10.524 -11.098 -1.068 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.680 -12.951 -2.004 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.852 -14.268 -0.839 1.00 19.49 H new ATOM 37 N ILE A 3 6.939 -7.403 0.133 1.00 5.87 N ATOM 38 CA ILE A 3 6.324 -6.575 1.237 1.00 5.07 C ATOM 39 C ILE A 3 4.984 -7.177 1.601 1.00 4.01 C ATOM 40 O ILE A 3 4.193 -7.792 0.826 1.00 4.61 O ATOM 41 CB ILE A 3 6.264 -5.040 1.001 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.376 -4.750 -0.214 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.703 -4.512 0.887 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.039 -3.255 -0.220 1.00 10.83 C ATOM 0 H ILE A 3 6.297 -7.658 -0.617 1.00 5.87 H new ATOM 0 HA ILE A 3 7.007 -6.630 2.085 1.00 5.07 H new ATOM 0 HB ILE A 3 5.803 -4.510 1.834 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.890 -5.027 -1.134 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.464 -5.344 -0.168 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.683 -3.435 0.721 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.244 -4.727 1.809 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.204 -4.999 0.050 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.407 -3.028 -1.078 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.511 -2.997 0.698 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.960 -2.675 -0.284 1.00 10.83 H new ATOM 56 N PHE A 4 4.587 -7.111 2.897 1.00 4.55 N ATOM 57 CA PHE A 4 3.348 -7.724 3.417 1.00 4.68 C ATOM 58 C PHE A 4 2.300 -6.705 3.588 1.00 5.30 C ATOM 59 O PHE A 4 2.394 -5.780 4.416 1.00 5.58 O ATOM 60 CB PHE A 4 3.641 -8.359 4.791 1.00 4.83 C ATOM 61 CG PHE A 4 4.744 -9.422 4.764 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.567 -10.586 4.021 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.004 -9.297 5.477 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.571 -11.589 3.925 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.932 -10.303 5.457 1.00 10.61 C ATOM 66 CZ PHE A 4 6.737 -11.444 4.644 1.00 8.90 C ATOM 0 H PHE A 4 5.126 -6.625 3.614 1.00 4.55 H new ATOM 0 HA PHE A 4 3.005 -8.477 2.708 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.926 -7.573 5.490 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.725 -8.810 5.174 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.633 -10.733 3.498 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.212 -8.394 6.032 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.421 -12.454 3.296 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.820 -10.225 6.067 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.504 -12.203 4.587 1.00 8.90 H new ATOM 76 N VAL A 5 1.233 -6.815 2.802 1.00 4.44 N ATOM 77 CA VAL A 5 0.092 -5.954 2.962 1.00 3.87 C ATOM 78 C VAL A 5 -0.799 -6.657 3.985 1.00 4.93 C ATOM 79 O VAL A 5 -1.005 -7.891 4.005 1.00 6.84 O ATOM 80 CB VAL A 5 -0.619 -5.756 1.623 1.00 2.99 C ATOM 81 CG1 VAL A 5 -2.119 -5.329 1.696 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.226 -4.676 0.918 1.00 9.13 C ATOM 0 H VAL A 5 1.146 -7.498 2.049 1.00 4.44 H new ATOM 0 HA VAL A 5 0.366 -4.956 3.303 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.678 -6.709 1.098 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.516 -5.219 0.687 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.689 -6.090 2.229 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -2.202 -4.379 2.223 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.203 -4.459 -0.060 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.232 -3.768 1.521 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.247 -5.036 0.794 1.00 9.13 H new ATOM 92 N LYS A 6 -1.376 -5.903 4.934 1.00 6.04 N ATOM 93 CA LYS A 6 -2.057 -6.469 6.059 1.00 6.12 C ATOM 94 C LYS A 6 -3.447 -5.838 6.134 1.00 6.57 C ATOM 95 O LYS A 6 -3.575 -4.626 6.433 1.00 5.76 O ATOM 96 CB LYS A 6 -1.279 -6.208 7.376 1.00 7.45 C ATOM 97 CG LYS A 6 -1.804 -7.028 8.471 1.00 11.12 C ATOM 98 CD LYS A 6 -1.440 -8.491 8.423 1.00 14.54 C ATOM 99 CE LYS A 6 0.073 -8.819 8.412 1.00 18.84 C ATOM 100 NZ LYS A 6 0.311 -10.279 8.502 1.00 20.55 N ATOM 0 H LYS A 6 -1.371 -4.883 4.923 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.132 -7.549 5.935 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.222 -6.428 7.227 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.350 -5.153 7.641 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.447 -6.614 9.414 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.891 -6.942 8.476 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.891 -8.985 9.284 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.892 -8.927 7.532 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.524 -8.431 7.499 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.562 -8.317 9.247 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.334 -10.463 8.526 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.128 -10.650 9.369 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.106 -10.750 7.674 1.00 20.55 H new ATOM 114 N THR A 7 -4.480 -6.618 5.799 1.00 7.41 N ATOM 115 CA THR A 7 -5.811 -6.100 5.736 1.00 7.48 C ATOM 116 C THR A 7 -6.428 -5.952 7.119 1.00 8.75 C ATOM 117 O THR A 7 -5.966 -6.455 8.140 1.00 8.58 O ATOM 118 CB THR A 7 -6.694 -6.921 4.737 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.180 -8.184 5.302 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.969 -7.169 3.388 1.00 9.17 C ATOM 0 H THR A 7 -4.399 -7.609 5.571 1.00 7.41 H new ATOM 0 HA THR A 7 -5.762 -5.089 5.332 1.00 7.48 H new ATOM 0 HB THR A 7 -7.569 -6.300 4.545 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.850 -8.574 4.703 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.618 -7.742 2.726 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.729 -6.213 2.923 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.050 -7.727 3.566 1.00 9.17 H new ATOM 128 N LEU A 8 -7.568 -5.206 7.134 1.00 9.84 N ATOM 129 CA LEU A 8 -8.264 -5.029 8.375 1.00 14.15 C ATOM 130 C LEU A 8 -8.699 -6.252 9.070 1.00 17.37 C ATOM 131 O LEU A 8 -8.543 -6.435 10.288 1.00 17.01 O ATOM 132 CB LEU A 8 -9.483 -4.062 8.137 1.00 16.63 C ATOM 133 CG LEU A 8 -9.238 -2.613 7.742 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.500 -1.962 7.170 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.658 -1.769 8.861 1.00 18.59 C ATOM 0 H LEU A 8 -7.985 -4.749 6.323 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.530 -4.602 9.059 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.105 -4.509 7.361 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.074 -4.053 9.053 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.481 -2.650 6.959 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.285 -0.928 6.900 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.822 -2.509 6.284 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.292 -1.984 7.918 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.510 -0.749 8.508 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.346 -1.764 9.707 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.701 -2.187 9.174 1.00 18.59 H new ATOM 147 N THR A 9 -9.130 -7.310 8.290 1.00 18.33 N ATOM 148 CA THR A 9 -9.595 -8.549 8.917 1.00 19.24 C ATOM 149 C THR A 9 -8.486 -9.511 8.939 1.00 19.48 C ATOM 150 O THR A 9 -8.626 -10.698 9.346 1.00 23.14 O ATOM 151 CB THR A 9 -10.782 -9.122 8.295 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.541 -9.610 6.969 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.950 -8.165 8.260 1.00 19.70 C ATOM 0 H THR A 9 -9.155 -7.306 7.270 1.00 18.33 H new ATOM 0 HA THR A 9 -9.907 -8.305 9.932 1.00 19.24 H new ATOM 0 HB THR A 9 -11.039 -9.965 8.936 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.369 -9.984 6.602 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.803 -8.649 7.785 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.216 -7.878 9.277 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.675 -7.276 7.692 1.00 19.70 H new ATOM 161 N GLY A 10 -7.313 -9.017 8.551 1.00 19.43 N ATOM 162 CA GLY A 10 -6.005 -9.694 8.763 1.00 18.74 C ATOM 163 C GLY A 10 -5.648 -10.784 7.727 1.00 17.62 C ATOM 164 O GLY A 10 -4.944 -11.747 8.036 1.00 19.74 O ATOM 0 H GLY A 10 -7.227 -8.121 8.071 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.219 -8.939 8.757 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.005 -10.146 9.755 1.00 18.74 H new ATOM 168 N LYS A 11 -6.097 -10.636 6.524 1.00 13.56 N ATOM 169 CA LYS A 11 -5.444 -11.265 5.347 1.00 11.91 C ATOM 170 C LYS A 11 -4.034 -10.733 5.186 1.00 10.18 C ATOM 171 O LYS A 11 -3.770 -9.570 5.471 1.00 9.10 O ATOM 172 CB LYS A 11 -6.329 -11.113 4.073 1.00 13.43 C ATOM 173 CG LYS A 11 -5.836 -11.730 2.790 1.00 16.69 C ATOM 174 CD LYS A 11 -6.949 -11.881 1.778 1.00 17.92 C ATOM 175 CE LYS A 11 -6.472 -12.358 0.417 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.572 -12.584 -0.517 1.00 21.93 N ATOM 0 H LYS A 11 -6.923 -10.083 6.295 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.349 -12.339 5.509 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.308 -11.539 4.294 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.478 -10.048 3.895 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.043 -11.111 2.370 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.400 -12.707 3.000 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.686 -12.586 2.163 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.455 -10.923 1.661 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.789 -11.620 -0.004 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.907 -13.282 0.538 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.287 -12.278 -1.469 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.810 -13.596 -0.535 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.404 -12.039 -0.212 1.00 21.93 H new ATOM 190 N THR A 12 -3.113 -11.545 4.677 1.00 9.63 N ATOM 191 CA THR A 12 -1.755 -11.119 4.454 1.00 9.85 C ATOM 192 C THR A 12 -1.650 -11.199 2.948 1.00 11.66 C ATOM 193 O THR A 12 -1.629 -12.274 2.332 1.00 12.33 O ATOM 194 CB THR A 12 -0.679 -12.016 5.050 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.668 -12.052 6.441 1.00 10.91 O ATOM 196 CG2 THR A 12 0.686 -11.462 4.696 1.00 9.63 C ATOM 0 H THR A 12 -3.296 -12.513 4.411 1.00 9.63 H new ATOM 0 HA THR A 12 -1.583 -10.149 4.920 1.00 9.85 H new ATOM 0 HB THR A 12 -0.895 -13.007 4.651 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.047 -12.648 6.747 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.460 -12.102 5.121 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.796 -11.431 3.612 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.786 -10.455 5.100 1.00 9.63 H new ATOM 204 N ILE A 13 -1.544 -10.053 2.263 1.00 10.42 N ATOM 205 CA ILE A 13 -1.347 -10.083 0.804 1.00 11.84 C ATOM 206 C ILE A 13 0.114 -9.837 0.615 1.00 10.55 C ATOM 207 O ILE A 13 0.581 -8.705 0.718 1.00 11.92 O ATOM 208 CB ILE A 13 -2.192 -9.053 0.051 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.729 -9.092 0.492 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.019 -9.268 -1.473 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.565 -7.969 -0.153 1.00 16.46 C ATOM 0 H ILE A 13 -1.589 -9.121 2.676 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.672 -11.037 0.390 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.838 -8.055 0.309 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.156 -10.058 0.221 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.793 -9.009 1.577 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.619 -8.536 -2.014 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.970 -9.146 -1.741 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.346 -10.273 -1.738 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.599 -8.046 0.183 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.160 -7.000 0.139 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.528 -8.065 -1.238 1.00 16.46 H new ATOM 223 N THR A 14 0.926 -10.888 0.391 1.00 9.39 N ATOM 224 CA THR A 14 2.338 -10.692 0.025 1.00 9.63 C ATOM 225 C THR A 14 2.502 -10.312 -1.404 1.00 11.20 C ATOM 226 O THR A 14 2.020 -11.017 -2.281 1.00 11.63 O ATOM 227 CB THR A 14 3.220 -11.929 0.255 1.00 10.38 C ATOM 228 OG1 THR A 14 2.946 -12.548 1.548 1.00 16.30 O ATOM 229 CG2 THR A 14 4.665 -11.465 0.290 1.00 11.66 C ATOM 0 H THR A 14 0.634 -11.863 0.456 1.00 9.39 H new ATOM 0 HA THR A 14 2.662 -9.888 0.687 1.00 9.63 H new ATOM 0 HB THR A 14 3.021 -12.648 -0.540 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.559 -12.185 2.221 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.319 -12.322 0.452 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.918 -10.990 -0.658 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.798 -10.749 1.101 1.00 11.66 H new ATOM 237 N LEU A 15 3.253 -9.214 -1.676 1.00 8.29 N ATOM 238 CA LEU A 15 3.561 -8.722 -2.943 1.00 9.03 C ATOM 239 C LEU A 15 4.992 -8.860 -3.258 1.00 8.59 C ATOM 240 O LEU A 15 5.880 -8.887 -2.362 1.00 7.79 O ATOM 241 CB LEU A 15 3.229 -7.206 -2.979 1.00 11.08 C ATOM 242 CG LEU A 15 1.778 -6.767 -2.821 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.605 -5.266 -2.995 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.831 -7.438 -3.787 1.00 15.27 C ATOM 0 H LEU A 15 3.662 -8.648 -0.932 1.00 8.29 H new ATOM 0 HA LEU A 15 2.981 -9.294 -3.668 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.807 -6.723 -2.191 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.591 -6.811 -3.928 1.00 11.08 H new ATOM 0 HG LEU A 15 1.528 -7.069 -1.804 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.554 -5.004 -2.873 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.199 -4.742 -2.246 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.938 -4.974 -3.991 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.182 -7.075 -3.614 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.130 -7.207 -4.809 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.861 -8.517 -3.636 1.00 15.27 H new ATOM 256 N GLU A 16 5.397 -8.865 -4.494 1.00 11.04 N ATOM 257 CA GLU A 16 6.709 -8.545 -5.045 1.00 11.50 C ATOM 258 C GLU A 16 6.719 -7.119 -5.477 1.00 10.13 C ATOM 259 O GLU A 16 5.861 -6.695 -6.318 1.00 9.83 O ATOM 260 CB GLU A 16 7.072 -9.402 -6.287 1.00 17.22 C ATOM 261 CG GLU A 16 8.390 -9.133 -7.005 1.00 23.33 C ATOM 262 CD GLU A 16 9.680 -9.486 -6.341 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.819 -10.666 -5.847 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.502 -8.560 -6.139 1.00 28.90 O ATOM 0 H GLU A 16 4.749 -9.122 -5.238 1.00 11.04 H new ATOM 0 HA GLU A 16 7.436 -8.750 -4.259 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.072 -10.447 -5.978 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.269 -9.284 -7.015 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.357 -9.665 -7.956 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.423 -8.068 -7.236 1.00 23.33 H new ATOM 271 N VAL A 17 7.616 -6.276 -4.954 1.00 8.99 N ATOM 272 CA VAL A 17 7.697 -4.874 -5.314 1.00 8.85 C ATOM 273 C VAL A 17 9.133 -4.419 -5.436 1.00 8.04 C ATOM 274 O VAL A 17 10.059 -5.086 -5.051 1.00 8.99 O ATOM 275 CB VAL A 17 7.004 -3.930 -4.270 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.462 -4.129 -4.244 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.644 -4.124 -2.845 1.00 10.54 C ATOM 0 H VAL A 17 8.309 -6.560 -4.262 1.00 8.99 H new ATOM 0 HA VAL A 17 7.178 -4.800 -6.270 1.00 8.85 H new ATOM 0 HB VAL A 17 7.177 -2.899 -4.580 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.021 -3.457 -3.508 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.050 -3.909 -5.229 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.233 -5.161 -3.977 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.152 -3.462 -2.132 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.517 -5.159 -2.527 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.707 -3.886 -2.888 1.00 10.54 H new ATOM 287 N GLU A 18 9.306 -3.247 -5.979 1.00 7.29 N ATOM 288 CA GLU A 18 10.586 -2.578 -6.101 1.00 7.08 C ATOM 289 C GLU A 18 10.602 -1.451 -5.109 1.00 6.45 C ATOM 290 O GLU A 18 9.506 -1.042 -4.741 1.00 5.28 O ATOM 291 CB GLU A 18 10.806 -2.187 -7.592 1.00 10.28 C ATOM 292 CG GLU A 18 10.502 -3.374 -8.549 1.00 12.65 C ATOM 293 CD GLU A 18 10.967 -3.144 -10.035 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.306 -2.407 -10.778 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.964 -3.783 -10.409 1.00 18.17 O ATOM 0 H GLU A 18 8.534 -2.704 -6.366 1.00 7.29 H new ATOM 0 HA GLU A 18 11.440 -3.209 -5.853 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.165 -1.342 -7.845 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.836 -1.860 -7.734 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.988 -4.270 -8.163 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.429 -3.565 -8.542 1.00 12.65 H new ATOM 302 N PRO A 19 11.701 -0.952 -4.594 1.00 7.24 N ATOM 303 CA PRO A 19 11.791 0.359 -3.881 1.00 7.07 C ATOM 304 C PRO A 19 11.259 1.487 -4.740 1.00 6.65 C ATOM 305 O PRO A 19 10.947 2.522 -4.163 1.00 6.37 O ATOM 306 CB PRO A 19 13.269 0.427 -3.545 1.00 7.61 C ATOM 307 CG PRO A 19 13.793 -1.019 -3.552 1.00 8.16 C ATOM 308 CD PRO A 19 12.979 -1.598 -4.703 1.00 7.49 C ATOM 0 HA PRO A 19 11.178 0.454 -2.985 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.804 1.036 -4.274 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.423 0.889 -2.570 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.866 -1.071 -3.735 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.605 -1.534 -2.610 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.448 -1.392 -5.665 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.886 -2.681 -4.619 1.00 7.49 H new ATOM 316 N SER A 20 11.286 1.324 -6.145 1.00 6.80 N ATOM 317 CA SER A 20 11.021 2.405 -7.045 1.00 6.28 C ATOM 318 C SER A 20 9.607 2.377 -7.616 1.00 8.45 C ATOM 319 O SER A 20 9.207 3.192 -8.448 1.00 7.26 O ATOM 320 CB SER A 20 12.021 2.241 -8.243 1.00 8.57 C ATOM 321 OG SER A 20 12.152 0.868 -8.696 1.00 11.13 O ATOM 0 H SER A 20 11.493 0.438 -6.607 1.00 6.80 H new ATOM 0 HA SER A 20 11.133 3.343 -6.501 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.686 2.861 -9.075 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.001 2.613 -7.943 1.00 8.57 H new ATOM 0 HG SER A 20 12.785 0.829 -9.443 1.00 11.13 H new ATOM 327 N ASP A 21 8.807 1.480 -7.083 1.00 7.50 N ATOM 328 CA ASP A 21 7.386 1.451 -7.316 1.00 7.70 C ATOM 329 C ASP A 21 6.712 2.532 -6.456 1.00 7.08 C ATOM 330 O ASP A 21 7.107 2.750 -5.297 1.00 8.11 O ATOM 331 CB ASP A 21 6.731 0.092 -6.831 1.00 11.00 C ATOM 332 CG ASP A 21 7.176 -1.014 -7.755 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.512 -0.695 -8.969 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.042 -2.258 -7.311 1.00 14.36 O ATOM 0 H ASP A 21 9.135 0.738 -6.465 1.00 7.50 H new ATOM 0 HA ASP A 21 7.245 1.591 -8.388 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.031 -0.128 -5.806 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.644 0.174 -6.835 1.00 11.00 H new ATOM 339 N THR A 22 5.699 3.184 -6.984 1.00 5.37 N ATOM 340 CA THR A 22 4.887 4.156 -6.305 1.00 6.01 C ATOM 341 C THR A 22 3.933 3.493 -5.417 1.00 8.01 C ATOM 342 O THR A 22 3.637 2.316 -5.516 1.00 8.11 O ATOM 343 CB THR A 22 4.132 5.201 -7.074 1.00 8.92 C ATOM 344 OG1 THR A 22 3.142 4.686 -7.900 1.00 10.22 O ATOM 345 CG2 THR A 22 5.173 5.986 -7.953 1.00 9.65 C ATOM 0 H THR A 22 5.409 3.038 -7.951 1.00 5.37 H new ATOM 0 HA THR A 22 5.668 4.730 -5.806 1.00 6.01 H new ATOM 0 HB THR A 22 3.623 5.840 -6.352 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.801 5.396 -8.483 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.657 6.756 -8.527 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.917 6.452 -7.307 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.668 5.295 -8.635 1.00 9.65 H new ATOM 353 N ILE A 23 3.383 4.216 -4.471 1.00 8.32 N ATOM 354 CA ILE A 23 2.466 3.738 -3.556 1.00 9.92 C ATOM 355 C ILE A 23 1.166 3.466 -4.316 1.00 10.01 C ATOM 356 O ILE A 23 0.455 2.495 -4.157 1.00 8.71 O ATOM 357 CB ILE A 23 2.289 4.792 -2.484 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.555 5.044 -1.724 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.118 4.452 -1.479 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.109 3.829 -1.024 1.00 12.30 C ATOM 0 H ILE A 23 3.599 5.205 -4.342 1.00 8.32 H new ATOM 0 HA ILE A 23 2.789 2.815 -3.074 1.00 9.92 H new ATOM 0 HB ILE A 23 2.018 5.703 -3.017 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.308 5.428 -2.412 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.372 5.824 -0.984 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.038 5.243 -0.733 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.179 4.374 -2.027 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.328 3.505 -0.983 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.025 4.098 -0.498 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.376 3.456 -0.309 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.327 3.054 -1.758 1.00 12.30 H new ATOM 372 N GLU A 24 0.868 4.296 -5.278 1.00 9.54 N ATOM 373 CA GLU A 24 -0.136 4.038 -6.270 1.00 11.81 C ATOM 374 C GLU A 24 0.070 2.826 -7.056 1.00 11.14 C ATOM 375 O GLU A 24 -0.908 2.141 -7.303 1.00 10.62 O ATOM 376 CB GLU A 24 -0.236 5.327 -7.279 1.00 19.24 C ATOM 377 CG GLU A 24 -1.188 5.034 -8.459 1.00 27.76 C ATOM 378 CD GLU A 24 -1.489 6.229 -9.324 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.634 6.760 -10.053 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.641 6.687 -9.252 1.00 36.51 O ATOM 0 H GLU A 24 1.332 5.197 -5.395 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.063 3.877 -5.720 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.591 6.198 -6.728 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.755 5.573 -7.659 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.749 4.253 -9.079 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.125 4.640 -8.065 1.00 27.76 H new ATOM 387 N ASN A 25 1.284 2.415 -7.481 1.00 9.43 N ATOM 388 CA ASN A 25 1.568 1.211 -8.122 1.00 10.96 C ATOM 389 C ASN A 25 1.231 -0.021 -7.268 1.00 9.68 C ATOM 390 O ASN A 25 0.729 -1.052 -7.749 1.00 9.33 O ATOM 391 CB ASN A 25 3.100 1.223 -8.538 1.00 16.78 C ATOM 392 CG ASN A 25 3.461 0.254 -9.662 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.944 -0.853 -9.495 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.266 0.777 -10.911 1.00 24.70 N ATOM 0 H ASN A 25 2.117 2.990 -7.354 1.00 9.43 H new ATOM 0 HA ASN A 25 0.934 1.129 -9.005 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.372 2.233 -8.845 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.703 0.984 -7.662 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.527 0.237 -11.736 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.859 1.706 -11.017 1.00 24.70 H new ATOM 401 N VAL A 26 1.594 0.017 -5.962 1.00 6.52 N ATOM 402 CA VAL A 26 1.189 -0.974 -4.960 1.00 5.53 C ATOM 403 C VAL A 26 -0.369 -1.008 -4.777 1.00 4.42 C ATOM 404 O VAL A 26 -1.000 -2.054 -4.637 1.00 3.40 O ATOM 405 CB VAL A 26 1.826 -0.558 -3.655 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.443 -1.406 -2.396 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.368 -0.729 -3.805 1.00 8.12 C ATOM 0 H VAL A 26 2.187 0.754 -5.579 1.00 6.52 H new ATOM 0 HA VAL A 26 1.504 -1.968 -5.278 1.00 5.53 H new ATOM 0 HB VAL A 26 1.472 0.459 -3.484 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.961 -1.013 -1.521 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.366 -1.352 -2.235 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.734 -2.444 -2.554 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.859 -0.436 -2.877 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.599 -1.772 -4.024 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.726 -0.099 -4.619 1.00 8.12 H new ATOM 417 N LYS A 27 -1.085 0.154 -4.838 1.00 2.64 N ATOM 418 CA LYS A 27 -2.572 0.209 -4.803 1.00 4.14 C ATOM 419 C LYS A 27 -3.108 -0.423 -6.023 1.00 5.58 C ATOM 420 O LYS A 27 -4.035 -1.124 -5.960 1.00 4.11 O ATOM 421 CB LYS A 27 -3.232 1.633 -4.591 1.00 3.97 C ATOM 422 CG LYS A 27 -2.805 2.281 -3.319 1.00 7.45 C ATOM 423 CD LYS A 27 -3.390 3.724 -3.234 1.00 9.02 C ATOM 424 CE LYS A 27 -2.956 4.417 -1.944 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.550 5.779 -1.760 1.00 15.47 N ATOM 0 H LYS A 27 -0.646 1.072 -4.912 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.848 -0.337 -3.901 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.970 2.279 -5.429 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.317 1.530 -4.595 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.146 1.691 -2.468 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.717 2.317 -3.267 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.057 4.306 -4.093 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.478 3.682 -3.280 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.234 3.792 -1.096 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.869 4.501 -1.935 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.979 6.317 -1.078 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.562 6.279 -2.672 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.522 5.688 -1.402 1.00 15.47 H new ATOM 439 N ALA A 28 -2.581 -0.199 -7.214 1.00 6.61 N ATOM 440 CA ALA A 28 -3.028 -0.807 -8.473 1.00 7.74 C ATOM 441 C ALA A 28 -2.829 -2.337 -8.461 1.00 9.17 C ATOM 442 O ALA A 28 -3.681 -3.100 -8.951 1.00 11.45 O ATOM 443 CB ALA A 28 -2.224 -0.238 -9.610 1.00 7.68 C ATOM 0 H ALA A 28 -1.795 0.438 -7.345 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.089 -0.589 -8.593 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.552 -0.686 -10.548 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.369 0.841 -9.654 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.168 -0.456 -9.454 1.00 7.68 H new ATOM 449 N LYS A 29 -1.749 -2.792 -7.848 1.00 8.96 N ATOM 450 CA LYS A 29 -1.420 -4.212 -7.638 1.00 7.90 C ATOM 451 C LYS A 29 -2.374 -4.963 -6.680 1.00 6.92 C ATOM 452 O LYS A 29 -2.825 -6.100 -6.894 1.00 6.87 O ATOM 453 CB LYS A 29 0.013 -4.281 -7.170 1.00 10.28 C ATOM 454 CG LYS A 29 0.574 -5.737 -7.254 1.00 14.94 C ATOM 455 CD LYS A 29 2.090 -5.804 -7.070 1.00 19.69 C ATOM 456 CE LYS A 29 2.743 -5.397 -8.402 1.00 22.63 C ATOM 457 NZ LYS A 29 4.200 -5.424 -8.365 1.00 24.98 N ATOM 0 H LYS A 29 -1.042 -2.165 -7.464 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.552 -4.734 -8.586 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.628 -3.618 -7.778 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.079 -3.923 -6.142 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.093 -6.350 -6.492 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.311 -6.167 -8.221 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.408 -5.136 -6.269 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.396 -6.811 -6.786 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.395 -6.067 -9.188 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.412 -4.393 -8.668 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.565 -4.450 -8.334 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.516 -5.939 -7.519 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.560 -5.902 -9.216 1.00 24.98 H new ATOM 471 N ILE A 30 -2.838 -4.324 -5.562 1.00 4.57 N ATOM 472 CA ILE A 30 -3.931 -4.777 -4.681 1.00 5.58 C ATOM 473 C ILE A 30 -5.281 -4.714 -5.367 1.00 7.26 C ATOM 474 O ILE A 30 -6.165 -5.539 -5.137 1.00 9.46 O ATOM 475 CB ILE A 30 -3.857 -4.063 -3.371 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.477 -4.434 -2.623 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.038 -4.401 -2.464 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.195 -5.925 -2.393 1.00 2.00 C ATOM 0 H ILE A 30 -2.434 -3.442 -5.248 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.803 -5.836 -4.459 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.895 -2.994 -3.579 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.653 -4.018 -3.203 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.470 -3.933 -1.655 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.941 -3.859 -1.523 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.968 -4.113 -2.955 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.049 -5.473 -2.266 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.239 -6.040 -1.883 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.987 -6.355 -1.780 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.158 -6.441 -3.353 1.00 2.00 H new ATOM 490 N GLN A 31 -5.527 -3.817 -6.268 1.00 7.06 N ATOM 491 CA GLN A 31 -6.730 -3.841 -7.070 1.00 8.67 C ATOM 492 C GLN A 31 -6.760 -4.992 -8.070 1.00 10.90 C ATOM 493 O GLN A 31 -7.871 -5.481 -8.443 1.00 9.63 O ATOM 494 CB GLN A 31 -6.878 -2.512 -7.834 1.00 9.12 C ATOM 495 CG GLN A 31 -8.141 -2.387 -8.709 1.00 10.76 C ATOM 496 CD GLN A 31 -8.453 -1.067 -9.404 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.524 -0.500 -9.409 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.362 -0.637 -10.068 1.00 14.76 N ATOM 0 H GLN A 31 -4.902 -3.039 -6.477 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.560 -3.986 -6.378 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.875 -1.696 -7.112 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.002 -2.379 -8.469 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.079 -3.154 -9.481 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.997 -2.634 -8.081 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.492 -1.167 -10.017 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.406 0.219 -10.621 1.00 14.76 H new ATOM 507 N ASP A 32 -5.585 -5.441 -8.544 1.00 10.93 N ATOM 508 CA ASP A 32 -5.494 -6.481 -9.474 1.00 14.01 C ATOM 509 C ASP A 32 -5.719 -7.809 -8.789 1.00 14.04 C ATOM 510 O ASP A 32 -6.361 -8.728 -9.383 1.00 13.39 O ATOM 511 CB ASP A 32 -4.049 -6.325 -10.028 1.00 18.01 C ATOM 512 CG ASP A 32 -3.896 -7.074 -11.320 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.671 -6.698 -12.250 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.050 -8.008 -11.437 1.00 26.29 O ATOM 0 H ASP A 32 -4.683 -5.059 -8.262 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.239 -6.445 -10.269 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.825 -5.270 -10.184 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.331 -6.698 -9.298 1.00 18.01 H new ATOM 519 N LYS A 33 -5.287 -7.912 -7.538 1.00 14.22 N ATOM 520 CA LYS A 33 -5.465 -9.111 -6.742 1.00 14.00 C ATOM 521 C LYS A 33 -6.813 -9.175 -6.169 1.00 12.37 C ATOM 522 O LYS A 33 -7.518 -10.147 -6.271 1.00 12.17 O ATOM 523 CB LYS A 33 -4.375 -9.212 -5.601 1.00 18.62 C ATOM 524 CG LYS A 33 -3.009 -9.418 -6.287 1.00 24.00 C ATOM 525 CD LYS A 33 -1.897 -9.657 -5.282 1.00 27.61 C ATOM 526 CE LYS A 33 -0.615 -10.132 -6.066 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.817 -11.516 -6.446 1.00 30.06 N ATOM 0 H LYS A 33 -4.802 -7.160 -7.049 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.338 -9.963 -7.410 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.368 -8.306 -4.995 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.597 -10.042 -4.930 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.070 -10.267 -6.968 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.770 -8.542 -6.890 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.685 -8.744 -4.726 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.198 -10.411 -4.555 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.455 -9.513 -6.949 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.273 -10.033 -5.442 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.105 -11.971 -6.603 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.324 -12.014 -5.687 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.377 -11.557 -7.321 1.00 30.06 H new ATOM 541 N GLU A 34 -7.278 -8.059 -5.545 1.00 10.11 N ATOM 542 CA GLU A 34 -8.476 -8.113 -4.722 1.00 10.07 C ATOM 543 C GLU A 34 -9.700 -7.336 -5.216 1.00 9.32 C ATOM 544 O GLU A 34 -10.742 -7.574 -4.600 1.00 11.61 O ATOM 545 CB GLU A 34 -8.135 -7.650 -3.323 1.00 14.77 C ATOM 546 CG GLU A 34 -7.016 -8.432 -2.578 1.00 18.75 C ATOM 547 CD GLU A 34 -7.459 -9.859 -2.127 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.373 -9.944 -1.302 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.828 -10.839 -2.569 1.00 25.19 O ATOM 0 H GLU A 34 -6.840 -7.140 -5.605 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.783 -9.158 -4.767 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.840 -6.602 -3.375 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.041 -7.697 -2.719 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.146 -8.518 -3.229 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.704 -7.862 -1.703 1.00 18.75 H new ATOM 556 N GLY A 35 -9.544 -6.488 -6.301 1.00 7.22 N ATOM 557 CA GLY A 35 -10.654 -5.751 -6.848 1.00 6.29 C ATOM 558 C GLY A 35 -10.994 -4.447 -6.085 1.00 6.93 C ATOM 559 O GLY A 35 -12.027 -3.828 -6.400 1.00 7.41 O ATOM 0 H GLY A 35 -8.656 -6.329 -6.777 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.434 -5.503 -7.886 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.534 -6.394 -6.854 1.00 6.29 H new ATOM 563 N ILE A 36 -10.138 -3.899 -5.183 1.00 5.86 N ATOM 564 CA ILE A 36 -10.393 -2.661 -4.448 1.00 6.07 C ATOM 565 C ILE A 36 -9.803 -1.462 -5.218 1.00 6.36 C ATOM 566 O ILE A 36 -8.603 -1.526 -5.398 1.00 6.18 O ATOM 567 CB ILE A 36 -9.795 -2.671 -3.076 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.140 -3.940 -2.304 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.153 -1.431 -2.206 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.275 -4.181 -1.099 1.00 9.49 C ATOM 0 H ILE A 36 -9.240 -4.323 -4.952 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.475 -2.575 -4.352 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.722 -2.635 -3.262 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.181 -3.887 -1.985 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.055 -4.795 -2.975 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.678 -1.522 -1.229 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.798 -0.526 -2.699 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.234 -1.375 -2.079 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.586 -5.103 -0.607 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.234 -4.269 -1.410 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.377 -3.347 -0.405 1.00 9.49 H new ATOM 582 N PRO A 37 -10.467 -0.413 -5.703 1.00 8.65 N ATOM 583 CA PRO A 37 -9.843 0.672 -6.424 1.00 9.18 C ATOM 584 C PRO A 37 -8.820 1.415 -5.566 1.00 9.85 C ATOM 585 O PRO A 37 -9.090 1.522 -4.387 1.00 8.51 O ATOM 586 CB PRO A 37 -11.074 1.536 -6.920 1.00 11.42 C ATOM 587 CG PRO A 37 -12.167 1.287 -5.891 1.00 9.27 C ATOM 588 CD PRO A 37 -11.880 -0.135 -5.350 1.00 8.33 C ATOM 0 HA PRO A 37 -9.232 0.355 -7.269 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.817 2.594 -6.976 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.393 1.233 -7.917 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.136 2.028 -5.093 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.157 1.347 -6.343 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.032 -0.183 -4.272 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.549 -0.869 -5.800 1.00 8.33 H new ATOM 596 N PRO A 38 -7.719 2.004 -6.061 1.00 8.71 N ATOM 597 CA PRO A 38 -6.893 2.994 -5.353 1.00 9.08 C ATOM 598 C PRO A 38 -7.568 4.112 -4.626 1.00 9.28 C ATOM 599 O PRO A 38 -7.079 4.549 -3.622 1.00 6.50 O ATOM 600 CB PRO A 38 -5.858 3.431 -6.423 1.00 10.31 C ATOM 601 CG PRO A 38 -5.799 2.303 -7.414 1.00 10.81 C ATOM 602 CD PRO A 38 -7.256 1.733 -7.398 1.00 12.00 C ATOM 0 HA PRO A 38 -6.447 2.535 -4.471 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.161 4.360 -6.905 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.881 3.609 -5.973 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.515 2.654 -8.406 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.069 1.549 -7.122 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.884 2.220 -8.145 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.270 0.665 -7.617 1.00 12.00 H new ATOM 610 N ASP A 39 -8.755 4.460 -5.012 1.00 11.20 N ATOM 611 CA ASP A 39 -9.628 5.422 -4.379 1.00 14.96 C ATOM 612 C ASP A 39 -10.034 5.060 -2.922 1.00 13.99 C ATOM 613 O ASP A 39 -10.248 5.926 -2.107 1.00 13.75 O ATOM 614 CB ASP A 39 -10.905 5.648 -5.280 1.00 24.16 C ATOM 615 CG ASP A 39 -10.487 6.030 -6.688 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.031 5.078 -7.414 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.542 7.198 -7.095 1.00 34.22 O ATOM 0 H ASP A 39 -9.181 4.051 -5.844 1.00 11.20 H new ATOM 0 HA ASP A 39 -9.058 6.347 -4.291 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.508 4.740 -5.305 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.528 6.433 -4.851 1.00 24.16 H new ATOM 622 N GLN A 40 -10.188 3.737 -2.603 1.00 11.60 N ATOM 623 CA GLN A 40 -10.751 3.160 -1.383 1.00 10.76 C ATOM 624 C GLN A 40 -9.596 2.462 -0.590 1.00 8.01 C ATOM 625 O GLN A 40 -9.840 1.768 0.410 1.00 8.96 O ATOM 626 CB GLN A 40 -11.811 2.098 -1.593 1.00 11.14 C ATOM 627 CG GLN A 40 -13.096 2.579 -2.230 1.00 14.85 C ATOM 628 CD GLN A 40 -14.163 1.462 -2.148 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.196 0.470 -2.881 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.985 1.509 -1.071 1.00 18.16 N ATOM 0 H GLN A 40 -9.893 3.009 -3.254 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.221 3.996 -0.865 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.391 1.308 -2.215 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.049 1.651 -0.628 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.453 3.475 -1.722 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.919 2.851 -3.270 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.971 2.321 -0.454 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.617 0.732 -0.878 1.00 18.16 H new ATOM 639 N GLN A 41 -8.285 2.754 -0.935 1.00 6.52 N ATOM 640 CA GLN A 41 -7.124 2.214 -0.331 1.00 3.87 C ATOM 641 C GLN A 41 -6.393 3.371 0.328 1.00 4.79 C ATOM 642 O GLN A 41 -5.908 4.305 -0.322 1.00 6.34 O ATOM 643 CB GLN A 41 -6.163 1.489 -1.202 1.00 4.20 C ATOM 644 CG GLN A 41 -6.790 0.201 -1.811 1.00 3.20 C ATOM 645 CD GLN A 41 -5.839 -0.421 -2.800 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.771 -0.818 -2.365 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.303 -0.575 -4.088 1.00 7.13 N ATOM 0 H GLN A 41 -8.062 3.410 -1.684 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.486 1.444 0.350 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.833 2.147 -2.006 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.278 1.224 -0.624 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.019 -0.511 -1.018 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.732 0.444 -2.304 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.216 -0.203 -4.349 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.734 -1.061 -4.781 1.00 7.13 H new ATOM 656 N ARG A 42 -6.205 3.261 1.650 1.00 5.73 N ATOM 657 CA ARG A 42 -5.363 4.123 2.468 1.00 6.97 C ATOM 658 C ARG A 42 -4.293 3.291 3.165 1.00 7.15 C ATOM 659 O ARG A 42 -4.651 2.370 3.872 1.00 7.33 O ATOM 660 CB ARG A 42 -6.195 4.961 3.506 1.00 13.23 C ATOM 661 CG ARG A 42 -5.342 6.012 4.311 1.00 21.27 C ATOM 662 CD ARG A 42 -6.331 6.726 5.231 1.00 26.14 C ATOM 663 NE ARG A 42 -6.966 7.877 4.531 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.271 8.263 4.533 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.173 7.690 5.290 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.657 9.355 3.871 1.00 36.39 N ATOM 0 H ARG A 42 -6.661 2.531 2.198 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.881 4.843 1.807 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.993 5.483 2.979 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.671 4.279 4.210 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.556 5.522 4.886 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.853 6.717 3.639 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.099 6.026 5.561 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.815 7.077 6.125 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.337 8.455 3.974 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.907 6.924 5.909 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.141 8.010 5.261 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.972 9.909 3.357 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.637 9.636 3.879 1.00 36.39 H new ATOM 680 N LEU A 43 -2.984 3.572 2.877 1.00 4.65 N ATOM 681 CA LEU A 43 -1.942 2.668 3.255 1.00 3.51 C ATOM 682 C LEU A 43 -1.099 3.395 4.256 1.00 5.56 C ATOM 683 O LEU A 43 -0.819 4.577 4.098 1.00 4.19 O ATOM 684 CB LEU A 43 -1.147 2.397 2.021 1.00 3.74 C ATOM 685 CG LEU A 43 -1.891 1.625 0.865 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.900 1.543 -0.246 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.398 0.255 1.259 1.00 6.41 C ATOM 0 H LEU A 43 -2.668 4.412 2.392 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.309 1.732 3.677 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.795 3.350 1.625 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.264 1.823 2.302 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.799 2.158 0.584 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.344 1.017 -1.091 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.614 2.549 -0.554 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.016 1.003 0.094 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.897 -0.207 0.407 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.559 -0.368 1.570 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.104 0.352 2.084 1.00 6.41 H new ATOM 699 N ILE A 44 -0.673 2.770 5.330 1.00 4.58 N ATOM 700 CA ILE A 44 0.032 3.343 6.449 1.00 5.55 C ATOM 701 C ILE A 44 1.312 2.510 6.619 1.00 5.46 C ATOM 702 O ILE A 44 1.336 1.253 6.658 1.00 6.04 O ATOM 703 CB ILE A 44 -0.804 3.444 7.701 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.094 4.207 7.289 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.046 4.262 8.675 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.061 4.540 8.423 1.00 13.90 C ATOM 0 H ILE A 44 -0.824 1.768 5.451 1.00 4.58 H new ATOM 0 HA ILE A 44 0.283 4.385 6.253 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.039 2.472 8.136 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.803 5.137 6.800 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.625 3.610 6.548 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.621 4.357 9.596 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.907 3.780 8.891 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.135 5.252 8.256 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.924 5.071 8.021 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.393 3.618 8.901 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.558 5.169 9.158 1.00 13.90 H new ATOM 718 N PHE A 45 2.467 3.176 6.667 1.00 6.75 N ATOM 719 CA PHE A 45 3.711 2.504 7.164 1.00 4.70 C ATOM 720 C PHE A 45 4.136 3.322 8.324 1.00 6.34 C ATOM 721 O PHE A 45 4.525 4.471 8.263 1.00 5.45 O ATOM 722 CB PHE A 45 4.778 2.587 6.074 1.00 5.51 C ATOM 723 CG PHE A 45 6.074 2.033 6.524 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.341 0.629 6.441 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.040 2.913 7.012 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.582 0.147 6.897 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.301 2.442 7.344 1.00 6.64 C ATOM 728 CZ PHE A 45 8.573 1.041 7.373 1.00 6.84 C ATOM 0 H PHE A 45 2.587 4.148 6.383 1.00 6.75 H new ATOM 0 HA PHE A 45 3.557 1.457 7.424 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.438 2.044 5.192 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.912 3.627 5.776 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.603 -0.048 6.036 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.806 3.961 7.131 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.781 -0.914 6.884 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.087 3.143 7.583 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.515 0.670 7.750 1.00 6.84 H new ATOM 738 N ALA A 46 4.224 2.636 9.504 1.00 6.53 N ATOM 739 CA ALA A 46 4.931 3.117 10.697 1.00 7.15 C ATOM 740 C ALA A 46 4.264 4.371 11.279 1.00 9.00 C ATOM 741 O ALA A 46 4.879 5.238 11.897 1.00 11.15 O ATOM 742 CB ALA A 46 6.450 3.280 10.461 1.00 8.99 C ATOM 0 H ALA A 46 3.793 1.721 9.638 1.00 6.53 H new ATOM 0 HA ALA A 46 4.845 2.343 11.460 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.924 3.638 11.375 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.880 2.318 10.182 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.619 3.999 9.659 1.00 8.99 H new ATOM 748 N GLY A 47 2.935 4.482 11.069 1.00 9.35 N ATOM 749 CA GLY A 47 2.074 5.691 11.279 1.00 11.68 C ATOM 750 C GLY A 47 2.145 6.787 10.218 1.00 11.14 C ATOM 751 O GLY A 47 1.426 7.757 10.276 1.00 13.93 O ATOM 0 H GLY A 47 2.391 3.689 10.728 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.038 5.360 11.355 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.339 6.132 12.240 1.00 11.68 H new ATOM 755 N LYS A 48 2.980 6.623 9.108 1.00 10.47 N ATOM 756 CA LYS A 48 2.936 7.541 7.978 1.00 8.82 C ATOM 757 C LYS A 48 1.869 7.079 7.004 1.00 7.68 C ATOM 758 O LYS A 48 1.984 5.985 6.443 1.00 6.47 O ATOM 759 CB LYS A 48 4.229 7.636 7.114 1.00 9.74 C ATOM 760 CG LYS A 48 5.383 8.094 8.020 1.00 14.14 C ATOM 761 CD LYS A 48 5.180 9.601 8.477 1.00 16.32 C ATOM 762 CE LYS A 48 6.445 10.179 9.081 1.00 20.04 C ATOM 763 NZ LYS A 48 7.026 9.281 10.169 1.00 23.92 N ATOM 0 H LYS A 48 3.661 5.869 9.013 1.00 10.47 H new ATOM 0 HA LYS A 48 2.762 8.510 8.445 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.458 6.669 6.667 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.087 8.341 6.295 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.441 7.449 8.896 1.00 14.14 H new ATOM 0 HG3 LYS A 48 6.329 7.995 7.488 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.878 10.203 7.620 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.371 9.654 9.206 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.188 10.323 8.296 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.229 11.162 9.500 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.818 9.768 10.634 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.290 9.067 10.872 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.366 8.395 9.743 1.00 23.92 H new ATOM 777 N GLN A 49 0.749 7.852 6.788 1.00 8.89 N ATOM 778 CA GLN A 49 -0.228 7.784 5.686 1.00 7.18 C ATOM 779 C GLN A 49 0.327 8.065 4.283 1.00 8.23 C ATOM 780 O GLN A 49 0.728 9.183 3.931 1.00 9.70 O ATOM 781 CB GLN A 49 -1.303 8.808 6.093 1.00 11.67 C ATOM 782 CG GLN A 49 -1.872 8.640 7.545 1.00 15.82 C ATOM 783 CD GLN A 49 -3.205 9.267 7.622 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.274 8.668 7.479 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.215 10.586 7.918 1.00 20.67 N ATOM 0 H GLN A 49 0.504 8.593 7.445 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.599 6.765 5.575 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.882 9.809 5.999 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.130 8.742 5.386 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.939 7.583 7.801 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.198 9.101 8.267 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.335 11.088 8.038 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.102 11.079 8.022 1.00 20.67 H new ATOM 794 N LEU A 50 0.374 7.043 3.447 1.00 6.51 N ATOM 795 CA LEU A 50 1.244 7.108 2.253 1.00 7.41 C ATOM 796 C LEU A 50 0.659 7.805 1.007 1.00 8.27 C ATOM 797 O LEU A 50 -0.465 7.571 0.558 1.00 8.34 O ATOM 798 CB LEU A 50 1.762 5.658 1.923 1.00 7.13 C ATOM 799 CG LEU A 50 2.340 4.826 3.084 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.670 3.430 2.522 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.536 5.512 3.759 1.00 9.11 C ATOM 0 H LEU A 50 -0.156 6.178 3.553 1.00 6.51 H new ATOM 0 HA LEU A 50 2.067 7.769 2.523 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.936 5.097 1.487 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.531 5.742 1.155 1.00 7.13 H new ATOM 0 HG LEU A 50 1.609 4.731 3.887 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.083 2.807 3.315 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.761 2.969 2.135 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.399 3.525 1.718 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.905 4.884 4.570 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.329 5.663 3.027 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.224 6.476 4.160 1.00 9.11 H new ATOM 813 N GLU A 51 1.358 8.861 0.450 1.00 9.43 N ATOM 814 CA GLU A 51 0.967 9.533 -0.708 1.00 11.90 C ATOM 815 C GLU A 51 1.125 8.809 -2.024 1.00 11.49 C ATOM 816 O GLU A 51 2.128 8.196 -2.299 1.00 9.88 O ATOM 817 CB GLU A 51 1.566 10.974 -0.795 1.00 16.56 C ATOM 818 CG GLU A 51 1.419 11.707 0.519 1.00 26.06 C ATOM 819 CD GLU A 51 1.789 13.155 0.451 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.977 13.538 0.511 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.882 14.010 0.305 1.00 32.13 O ATOM 0 H GLU A 51 2.220 9.225 0.855 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.113 9.588 -0.572 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.620 10.917 -1.067 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.063 11.533 -1.584 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.386 11.622 0.858 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.042 11.218 1.268 1.00 26.06 H new ATOM 828 N ASP A 52 0.102 8.912 -2.937 1.00 12.71 N ATOM 829 CA ASP A 52 -0.061 8.043 -4.110 1.00 16.56 C ATOM 830 C ASP A 52 1.066 8.160 -5.080 1.00 15.83 C ATOM 831 O ASP A 52 1.599 7.104 -5.453 1.00 17.21 O ATOM 832 CB ASP A 52 -1.336 8.436 -4.866 1.00 21.05 C ATOM 833 CG ASP A 52 -2.475 8.496 -3.942 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.628 9.549 -3.218 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.273 7.531 -3.752 1.00 28.37 O ATOM 0 H ASP A 52 -0.631 9.617 -2.859 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.100 7.022 -3.730 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.198 9.404 -5.348 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.537 7.712 -5.656 1.00 21.05 H new ATOM 840 N GLY A 53 1.573 9.379 -5.428 1.00 15.00 N ATOM 841 CA GLY A 53 2.643 9.617 -6.329 1.00 11.77 C ATOM 842 C GLY A 53 4.043 9.418 -5.818 1.00 11.10 C ATOM 843 O GLY A 53 5.010 9.584 -6.548 1.00 11.25 O ATOM 0 H GLY A 53 1.195 10.244 -5.042 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.505 8.966 -7.193 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.559 10.643 -6.686 1.00 11.77 H new ATOM 847 N ARG A 54 4.148 9.074 -4.512 1.00 8.53 N ATOM 848 CA ARG A 54 5.404 8.716 -3.838 1.00 9.05 C ATOM 849 C ARG A 54 5.814 7.266 -4.101 1.00 8.96 C ATOM 850 O ARG A 54 4.980 6.415 -4.368 1.00 11.60 O ATOM 851 CB ARG A 54 5.363 9.025 -2.280 1.00 7.97 C ATOM 852 CG ARG A 54 5.292 10.563 -2.041 1.00 9.62 C ATOM 853 CD ARG A 54 5.392 10.985 -0.595 1.00 12.20 C ATOM 854 NE ARG A 54 5.279 12.476 -0.511 1.00 18.23 N ATOM 855 CZ ARG A 54 6.127 13.427 -0.928 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.419 13.213 -1.103 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.625 14.576 -1.257 1.00 23.38 N ATOM 0 H ARG A 54 3.340 9.039 -3.891 1.00 8.53 H new ATOM 0 HA ARG A 54 6.171 9.355 -4.276 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.499 8.539 -1.827 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.249 8.614 -1.796 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.096 11.041 -2.601 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.353 10.937 -2.450 1.00 9.62 H new ATOM 0 HD2 ARG A 54 4.602 10.514 -0.010 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.341 10.655 -0.172 1.00 12.20 H new ATOM 0 HE ARG A 54 4.427 12.821 -0.069 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.813 12.290 -0.919 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.023 13.971 -1.422 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.619 14.730 -1.193 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.236 15.326 -1.579 1.00 23.38 H new ATOM 871 N THR A 55 7.144 6.971 -3.935 1.00 9.05 N ATOM 872 CA THR A 55 7.726 5.639 -4.005 1.00 9.03 C ATOM 873 C THR A 55 8.028 5.117 -2.642 1.00 8.15 C ATOM 874 O THR A 55 8.032 5.938 -1.714 1.00 5.91 O ATOM 875 CB THR A 55 9.099 5.626 -4.705 1.00 11.15 C ATOM 876 OG1 THR A 55 10.015 6.611 -4.187 1.00 11.95 O ATOM 877 CG2 THR A 55 9.036 5.968 -6.141 1.00 11.71 C ATOM 0 H THR A 55 7.839 7.693 -3.744 1.00 9.05 H new ATOM 0 HA THR A 55 6.988 5.047 -4.546 1.00 9.03 H new ATOM 0 HB THR A 55 9.429 4.602 -4.529 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.873 6.184 -3.982 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.039 5.939 -6.566 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.401 5.249 -6.659 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.621 6.969 -6.259 1.00 11.71 H new ATOM 885 N LEU A 56 8.267 3.766 -2.543 1.00 6.91 N ATOM 886 CA LEU A 56 8.508 3.080 -1.253 1.00 8.29 C ATOM 887 C LEU A 56 9.892 3.535 -0.722 1.00 8.05 C ATOM 888 O LEU A 56 10.033 3.767 0.446 1.00 10.17 O ATOM 889 CB LEU A 56 8.480 1.527 -1.443 1.00 6.60 C ATOM 890 CG LEU A 56 7.120 0.868 -1.705 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.424 -0.582 -2.261 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.233 0.844 -0.462 1.00 8.64 C ATOM 0 H LEU A 56 8.295 3.143 -3.350 1.00 6.91 H new ATOM 0 HA LEU A 56 7.726 3.339 -0.539 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.140 1.278 -2.274 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.908 1.072 -0.550 1.00 6.60 H new ATOM 0 HG LEU A 56 6.548 1.445 -2.432 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.486 -1.098 -2.465 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.003 -0.505 -3.181 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.993 -1.144 -1.520 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.283 0.367 -0.702 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.731 0.283 0.329 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.052 1.864 -0.125 1.00 8.64 H new ATOM 904 N SER A 57 10.860 3.780 -1.638 1.00 8.92 N ATOM 905 CA SER A 57 12.167 4.509 -1.345 1.00 9.00 C ATOM 906 C SER A 57 12.068 5.807 -0.632 1.00 9.44 C ATOM 907 O SER A 57 12.894 6.068 0.255 1.00 10.91 O ATOM 908 CB SER A 57 13.064 4.671 -2.570 1.00 10.32 C ATOM 909 OG SER A 57 12.483 5.511 -3.575 1.00 13.59 O ATOM 0 H SER A 57 10.778 3.486 -2.611 1.00 8.92 H new ATOM 0 HA SER A 57 12.629 3.819 -0.639 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.021 5.091 -2.261 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.269 3.689 -2.997 1.00 10.32 H new ATOM 0 HG SER A 57 13.097 5.583 -4.336 1.00 13.59 H new ATOM 915 N ASP A 58 11.080 6.771 -0.911 1.00 9.11 N ATOM 916 CA ASP A 58 10.922 8.130 -0.385 1.00 7.91 C ATOM 917 C ASP A 58 10.466 8.024 1.036 1.00 9.12 C ATOM 918 O ASP A 58 10.689 8.896 1.906 1.00 8.61 O ATOM 919 CB ASP A 58 9.877 8.813 -1.247 1.00 8.41 C ATOM 920 CG ASP A 58 9.884 10.240 -1.167 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.863 10.825 -1.678 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.035 10.901 -0.495 1.00 10.05 O ATOM 0 H ASP A 58 10.333 6.554 -1.570 1.00 9.11 H new ATOM 0 HA ASP A 58 11.849 8.703 -0.409 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.032 8.519 -2.285 1.00 8.41 H new ATOM 0 HB3 ASP A 58 8.891 8.450 -0.957 1.00 8.41 H new ATOM 927 N TYR A 59 9.936 6.919 1.453 1.00 7.97 N ATOM 928 CA TYR A 59 9.471 6.641 2.823 1.00 8.45 C ATOM 929 C TYR A 59 10.492 5.737 3.553 1.00 10.98 C ATOM 930 O TYR A 59 10.213 5.380 4.690 1.00 12.95 O ATOM 931 CB TYR A 59 8.090 5.964 2.697 1.00 7.94 C ATOM 932 CG TYR A 59 7.015 6.968 2.542 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.714 7.872 3.594 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.227 6.960 1.376 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.674 8.781 3.450 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.169 7.849 1.284 1.00 6.52 C ATOM 937 CZ TYR A 59 4.908 8.768 2.358 1.00 6.76 C ATOM 938 OH TYR A 59 3.810 9.606 2.220 1.00 7.63 O ATOM 0 H TYR A 59 9.797 6.124 0.829 1.00 7.97 H new ATOM 0 HA TYR A 59 9.383 7.553 3.413 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.089 5.291 1.840 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.898 5.355 3.581 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.293 7.853 4.505 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.443 6.275 0.570 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.484 9.505 4.229 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.540 7.852 0.406 1.00 6.52 H new ATOM 0 HH TYR A 59 4.116 10.531 2.111 1.00 7.63 H new ATOM 948 N ASN A 60 11.574 5.275 2.881 1.00 12.38 N ATOM 949 CA ASN A 60 12.564 4.344 3.400 1.00 13.94 C ATOM 950 C ASN A 60 12.069 2.980 3.779 1.00 14.16 C ATOM 951 O ASN A 60 12.395 2.357 4.811 1.00 14.26 O ATOM 952 CB ASN A 60 13.460 4.909 4.531 1.00 19.23 C ATOM 953 CG ASN A 60 14.403 6.019 4.049 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.613 5.819 3.838 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.951 7.249 3.801 1.00 24.09 N ATOM 0 H ASN A 60 11.775 5.563 1.923 1.00 12.38 H new ATOM 0 HA ASN A 60 13.179 4.209 2.510 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.827 5.298 5.329 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.050 4.099 4.959 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.589 7.967 3.457 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.968 7.472 3.955 1.00 24.09 H new ATOM 962 N ILE A 61 11.109 2.428 2.987 1.00 11.08 N ATOM 963 CA ILE A 61 10.387 1.225 3.315 1.00 11.78 C ATOM 964 C ILE A 61 11.279 0.025 2.987 1.00 13.74 C ATOM 965 O ILE A 61 11.878 -0.003 1.890 1.00 14.60 O ATOM 966 CB ILE A 61 8.977 1.149 2.712 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.124 2.188 3.441 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.442 -0.238 2.854 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.864 2.494 2.698 1.00 11.42 C ATOM 0 H ILE A 61 10.831 2.834 2.094 1.00 11.08 H new ATOM 0 HA ILE A 61 10.175 1.223 4.384 1.00 11.78 H new ATOM 0 HB ILE A 61 8.974 1.370 1.645 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.878 1.821 4.438 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.700 3.104 3.572 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.441 -0.288 2.425 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.096 -0.936 2.331 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.398 -0.505 3.910 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.287 3.236 3.250 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.110 2.886 1.711 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.275 1.583 2.590 1.00 11.42 H new ATOM 981 N GLN A 62 11.445 -0.951 3.896 1.00 13.97 N ATOM 982 CA GLN A 62 12.442 -2.006 3.689 1.00 15.52 C ATOM 983 C GLN A 62 11.743 -3.158 3.073 1.00 13.94 C ATOM 984 O GLN A 62 10.534 -3.244 3.059 1.00 12.15 O ATOM 985 CB GLN A 62 13.029 -2.315 5.029 1.00 19.53 C ATOM 986 CG GLN A 62 13.579 -1.105 5.815 1.00 26.38 C ATOM 987 CD GLN A 62 14.856 -0.612 5.241 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.946 -1.179 5.490 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.808 0.459 4.453 1.00 32.71 N ATOM 0 H GLN A 62 10.912 -1.029 4.762 1.00 13.97 H new ATOM 0 HA GLN A 62 13.256 -1.722 3.022 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.266 -2.802 5.636 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.837 -3.035 4.894 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.843 -0.301 5.808 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.733 -1.387 6.857 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.914 0.910 4.259 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.665 0.829 4.043 1.00 32.71 H new ATOM 998 N LYS A 63 12.551 -4.095 2.544 1.00 11.73 N ATOM 999 CA LYS A 63 12.154 -5.478 2.231 1.00 11.97 C ATOM 1000 C LYS A 63 11.505 -6.091 3.452 1.00 10.41 C ATOM 1001 O LYS A 63 11.928 -5.737 4.592 1.00 9.59 O ATOM 1002 CB LYS A 63 13.352 -6.359 1.823 1.00 13.73 C ATOM 1003 CG LYS A 63 14.443 -6.530 2.855 1.00 16.98 C ATOM 1004 CD LYS A 63 15.356 -7.753 2.519 1.00 20.19 C ATOM 1005 CE LYS A 63 16.042 -7.685 1.183 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.883 -8.869 0.963 1.00 25.97 N ATOM 0 H LYS A 63 13.527 -3.904 2.316 1.00 11.73 H new ATOM 0 HA LYS A 63 11.465 -5.436 1.388 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.975 -7.347 1.558 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.797 -5.935 0.923 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.048 -5.624 2.902 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.997 -6.666 3.840 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.115 -7.845 3.296 1.00 20.19 H new ATOM 0 HD3 LYS A 63 14.752 -8.659 2.555 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.297 -7.611 0.391 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.654 -6.785 1.130 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.346 -8.798 0.034 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.607 -8.924 1.707 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.292 -9.725 0.991 1.00 25.97 H new ATOM 1020 N GLU A 64 10.397 -6.868 3.295 1.00 10.04 N ATOM 1021 CA GLU A 64 9.731 -7.608 4.303 1.00 10.94 C ATOM 1022 C GLU A 64 8.937 -6.752 5.258 1.00 9.74 C ATOM 1023 O GLU A 64 8.513 -7.162 6.308 1.00 9.42 O ATOM 1024 CB GLU A 64 10.713 -8.549 5.076 1.00 18.31 C ATOM 1025 CG GLU A 64 11.397 -9.534 4.107 1.00 24.16 C ATOM 1026 CD GLU A 64 12.239 -10.503 4.824 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.060 -10.125 5.728 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.178 -11.692 4.558 1.00 31.72 O ATOM 0 H GLU A 64 9.948 -6.973 2.385 1.00 10.04 H new ATOM 0 HA GLU A 64 9.006 -8.228 3.775 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.467 -7.953 5.590 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.168 -9.102 5.841 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.638 -10.066 3.532 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.007 -8.979 3.394 1.00 24.16 H new ATOM 1035 N SER A 65 8.796 -5.461 4.980 1.00 6.85 N ATOM 1036 CA SER A 65 7.991 -4.473 5.766 1.00 6.90 C ATOM 1037 C SER A 65 6.481 -4.774 5.693 1.00 4.72 C ATOM 1038 O SER A 65 5.991 -5.279 4.675 1.00 3.91 O ATOM 1039 CB SER A 65 8.168 -3.033 5.271 1.00 7.28 C ATOM 1040 OG SER A 65 9.486 -2.634 5.565 1.00 10.56 O ATOM 0 H SER A 65 9.249 -5.035 4.172 1.00 6.85 H new ATOM 0 HA SER A 65 8.363 -4.569 6.786 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.981 -2.972 4.199 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.451 -2.371 5.758 1.00 7.28 H new ATOM 0 HG SER A 65 10.063 -2.818 4.794 1.00 10.56 H new ATOM 1046 N THR A 66 5.742 -4.364 6.768 1.00 4.48 N ATOM 1047 CA THR A 66 4.294 -4.458 6.915 1.00 3.80 C ATOM 1048 C THR A 66 3.655 -3.114 6.454 1.00 4.60 C ATOM 1049 O THR A 66 4.014 -2.034 6.950 1.00 5.33 O ATOM 1050 CB THR A 66 3.663 -4.794 8.291 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.301 -5.995 8.797 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.189 -5.111 8.114 1.00 3.40 C ATOM 0 H THR A 66 6.183 -3.941 7.585 1.00 4.48 H new ATOM 0 HA THR A 66 4.077 -5.337 6.308 1.00 3.80 H new ATOM 0 HB THR A 66 3.791 -3.948 8.967 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.918 -6.226 9.669 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.749 -5.347 9.083 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.680 -4.248 7.684 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.078 -5.966 7.447 1.00 3.40 H new ATOM 1060 N LEU A 67 2.822 -3.126 5.358 1.00 4.17 N ATOM 1061 CA LEU A 67 2.114 -1.929 4.958 1.00 3.85 C ATOM 1062 C LEU A 67 0.659 -2.240 5.299 1.00 3.80 C ATOM 1063 O LEU A 67 0.183 -3.320 5.046 1.00 5.54 O ATOM 1064 CB LEU A 67 2.244 -1.669 3.475 1.00 7.18 C ATOM 1065 CG LEU A 67 3.233 -0.492 3.095 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.672 -0.855 3.398 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.933 -0.177 1.642 1.00 11.66 C ATOM 0 H LEU A 67 2.650 -3.943 4.772 1.00 4.17 H new ATOM 0 HA LEU A 67 2.505 -1.041 5.456 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.584 -2.583 2.988 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.257 -1.441 3.072 1.00 7.18 H new ATOM 0 HG LEU A 67 3.085 0.406 3.695 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.322 -0.024 3.125 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.778 -1.064 4.463 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.953 -1.739 2.825 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.581 0.632 1.304 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.112 -1.063 1.033 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.891 0.127 1.543 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.014 -1.265 5.922 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.303 -1.450 6.658 1.00 4.17 C ATOM 1081 C HIS A 68 -2.333 -0.882 5.789 1.00 5.32 C ATOM 1082 O HIS A 68 -2.397 0.332 5.564 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.373 -0.788 8.120 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.339 -1.285 9.027 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.985 -0.967 8.891 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.475 -1.979 10.153 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.616 -1.445 9.973 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.748 -2.072 10.783 1.00 16.30 N ATOM 0 H HIS A 68 0.316 -0.300 5.938 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.434 -2.513 6.861 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.276 0.294 8.027 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.353 -0.984 8.554 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.411 -0.462 8.114 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.399 -2.403 10.517 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.673 -1.340 10.166 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.234 -1.741 5.354 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.340 -1.300 4.497 1.00 3.97 C ATOM 1098 C LEU A 69 -5.599 -0.892 5.300 1.00 5.07 C ATOM 1099 O LEU A 69 -6.229 -1.662 6.048 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.678 -2.564 3.643 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.927 -2.330 2.746 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.641 -1.296 1.628 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.200 -3.634 2.051 1.00 9.96 C ATOM 0 H LEU A 69 -3.232 -2.738 5.571 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.054 -0.421 3.919 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.823 -2.821 3.018 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.857 -3.413 4.303 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.749 -1.972 3.366 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.536 -1.159 1.022 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.357 -0.344 2.077 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.828 -1.657 0.998 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.071 -3.526 1.405 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.335 -3.914 1.450 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.392 -4.409 2.793 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.956 0.355 5.074 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.104 1.060 5.707 1.00 6.26 C ATOM 1117 C VAL A 70 -8.145 1.433 4.610 1.00 9.22 C ATOM 1118 O VAL A 70 -7.750 1.896 3.547 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.540 2.340 6.460 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.685 3.112 7.118 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.460 1.832 7.405 1.00 8.54 C ATOM 0 H VAL A 70 -5.447 0.950 4.420 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.612 0.426 6.434 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.085 3.073 5.794 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.286 3.987 7.631 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.395 3.431 6.355 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.191 2.469 7.838 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.033 2.671 7.954 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.896 1.123 8.109 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.677 1.338 6.830 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.451 1.192 4.759 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.448 1.577 3.754 1.00 16.06 C ATOM 1133 C LEU A 71 -10.706 3.067 3.836 1.00 18.09 C ATOM 1134 O LEU A 71 -10.829 3.713 4.868 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.712 0.777 4.068 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.523 0.325 2.822 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.115 1.529 2.028 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -11.783 -0.711 1.949 1.00 19.57 C ATOM 0 H LEU A 71 -9.846 0.726 5.576 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.107 1.365 2.741 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.433 -0.106 4.642 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.358 1.381 4.705 1.00 17.10 H new ATOM 0 HG LEU A 71 -13.387 -0.220 3.202 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.672 1.159 1.167 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.782 2.098 2.675 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.305 2.173 1.686 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -12.407 -0.981 1.097 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.847 -0.283 1.591 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -11.572 -1.601 2.541 1.00 19.57 H new