USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 357 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 Single : A 2 HIS : no HD1:sc= -0.105 X(o=-0.1,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -169:sc=-0.000231 (180deg=-0.111) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0312) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0148 USER MOD Single : A 16 ASN : amide:sc= 0.0913 K(o=0.091,f=-0.65) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0104) USER MOD Single : A 27 SER OG : rot 180:sc= -0.0371 USER MOD Single : A 28 ASN : amide:sc= 1.36 K(o=1.4,f=-3.4!) USER MOD Single : A 30 SER OG : rot 17:sc= 0.841 USER MOD Single : A 32 TYR OH : rot 15:sc= 1.06 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0.598 K(o=0.6,f=-0.77) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.00305 USER MOD Single : A 46 THR OG1 : rot 96:sc= 0.634 USER MOD Single : A 48 ASN : amide:sc= 0.0159 K(o=0.016,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -11.147 -10.766 -9.876 1.00 0.00 N ATOM 15 CA HIS A 2 -10.273 -11.554 -9.020 1.00 0.00 C ATOM 16 C HIS A 2 -8.995 -10.757 -8.760 1.00 0.00 C ATOM 17 O HIS A 2 -8.417 -10.203 -9.691 1.00 0.00 O ATOM 18 CB HIS A 2 -9.980 -12.897 -9.703 1.00 0.00 C ATOM 19 CG HIS A 2 -9.025 -13.802 -8.962 1.00 0.00 C ATOM 20 ND1 HIS A 2 -8.322 -14.809 -9.606 1.00 0.00 N ATOM 21 CD2 HIS A 2 -8.638 -13.882 -7.644 1.00 0.00 C ATOM 22 CE1 HIS A 2 -7.568 -15.427 -8.681 1.00 0.00 C ATOM 23 NE2 HIS A 2 -7.714 -14.906 -7.462 1.00 0.00 N ATOM 0 HA HIS A 2 -10.747 -11.763 -8.061 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -10.922 -13.427 -9.844 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -9.573 -12.700 -10.695 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -9.002 -13.237 -6.858 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -6.913 -16.257 -8.901 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -7.255 -15.192 -6.597 1.00 0.00 H new ATOM 31 N LEU A 3 -8.546 -10.712 -7.501 1.00 0.00 N ATOM 32 CA LEU A 3 -7.359 -9.974 -7.106 1.00 0.00 C ATOM 33 C LEU A 3 -6.153 -10.893 -7.264 1.00 0.00 C ATOM 34 O LEU A 3 -5.783 -11.616 -6.340 1.00 0.00 O ATOM 35 CB LEU A 3 -7.491 -9.491 -5.655 1.00 0.00 C ATOM 36 CG LEU A 3 -8.731 -8.627 -5.385 1.00 0.00 C ATOM 37 CD1 LEU A 3 -8.611 -8.062 -3.966 1.00 0.00 C ATOM 38 CD2 LEU A 3 -8.877 -7.484 -6.395 1.00 0.00 C ATOM 0 H LEU A 3 -9.005 -11.193 -6.728 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.235 -9.093 -7.736 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.518 -10.359 -4.997 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.601 -8.919 -5.393 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.621 -9.248 -5.488 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.481 -7.442 -3.746 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.560 -8.883 -3.251 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.707 -7.458 -3.890 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.769 -6.903 -6.160 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.000 -6.839 -6.344 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.966 -7.896 -7.400 1.00 0.00 H new ATOM 50 N VAL A 4 -5.545 -10.854 -8.454 1.00 0.00 N ATOM 51 CA VAL A 4 -4.358 -11.635 -8.772 1.00 0.00 C ATOM 52 C VAL A 4 -3.133 -10.804 -8.412 1.00 0.00 C ATOM 53 O VAL A 4 -3.110 -9.603 -8.675 1.00 0.00 O ATOM 54 CB VAL A 4 -4.355 -12.072 -10.249 1.00 0.00 C ATOM 55 CG1 VAL A 4 -5.602 -12.908 -10.552 1.00 0.00 C ATOM 56 CG2 VAL A 4 -4.257 -10.902 -11.238 1.00 0.00 C ATOM 0 H VAL A 4 -5.870 -10.273 -9.226 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.347 -12.556 -8.190 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.455 -12.670 -10.389 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.591 -13.212 -11.599 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.609 -13.794 -9.917 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.495 -12.314 -10.356 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.260 -11.286 -12.258 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.108 -10.236 -11.099 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.333 -10.352 -11.061 1.00 0.00 H new ATOM 66 N LYS A 5 -2.126 -11.433 -7.795 1.00 0.00 N ATOM 67 CA LYS A 5 -0.939 -10.729 -7.341 1.00 0.00 C ATOM 68 C LYS A 5 -0.168 -10.186 -8.546 1.00 0.00 C ATOM 69 O LYS A 5 0.090 -10.914 -9.503 1.00 0.00 O ATOM 70 CB LYS A 5 -0.087 -11.644 -6.453 1.00 0.00 C ATOM 71 CG LYS A 5 1.040 -10.847 -5.781 1.00 0.00 C ATOM 72 CD LYS A 5 1.845 -11.686 -4.782 1.00 0.00 C ATOM 73 CE LYS A 5 1.063 -11.955 -3.491 1.00 0.00 C ATOM 74 NZ LYS A 5 1.899 -12.651 -2.499 1.00 0.00 N ATOM 0 H LYS A 5 -2.118 -12.434 -7.602 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.224 -9.874 -6.728 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.714 -12.109 -5.693 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.337 -12.450 -7.052 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.711 -10.459 -6.547 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.613 -9.987 -5.266 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.118 -12.635 -5.244 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.774 -11.169 -4.541 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.708 -11.012 -3.074 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.182 -12.557 -3.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.345 -12.820 -1.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.217 -13.561 -2.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.727 -12.064 -2.270 1.00 0.00 H new ATOM 88 N CYS A 6 0.176 -8.895 -8.486 1.00 0.00 N ATOM 89 CA CYS A 6 0.868 -8.161 -9.539 1.00 0.00 C ATOM 90 C CYS A 6 2.156 -8.870 -9.965 1.00 0.00 C ATOM 91 O CYS A 6 2.913 -9.341 -9.117 1.00 0.00 O ATOM 92 CB CYS A 6 1.199 -6.757 -9.022 1.00 0.00 C ATOM 93 SG CYS A 6 -0.231 -5.739 -8.590 1.00 0.00 S ATOM 0 H CYS A 6 -0.029 -8.316 -7.672 1.00 0.00 H new ATOM 0 HA CYS A 6 0.217 -8.105 -10.411 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.836 -6.852 -8.143 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.780 -6.235 -9.782 1.00 0.00 H new ATOM 98 N ALA A 7 2.407 -8.933 -11.281 1.00 0.00 N ATOM 99 CA ALA A 7 3.644 -9.478 -11.836 1.00 0.00 C ATOM 100 C ALA A 7 4.823 -8.593 -11.423 1.00 0.00 C ATOM 101 O ALA A 7 4.611 -7.462 -11.006 1.00 0.00 O ATOM 102 CB ALA A 7 3.526 -9.551 -13.361 1.00 0.00 C ATOM 0 H ALA A 7 1.751 -8.604 -11.990 1.00 0.00 H new ATOM 0 HA ALA A 7 3.815 -10.483 -11.451 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.447 -9.957 -13.778 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.690 -10.196 -13.631 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.356 -8.551 -13.761 1.00 0.00 H new ATOM 108 N GLU A 8 6.062 -9.085 -11.530 1.00 0.00 N ATOM 109 CA GLU A 8 7.247 -8.368 -11.063 1.00 0.00 C ATOM 110 C GLU A 8 7.412 -6.959 -11.643 1.00 0.00 C ATOM 111 O GLU A 8 7.891 -6.066 -10.949 1.00 0.00 O ATOM 112 CB GLU A 8 8.505 -9.214 -11.253 1.00 0.00 C ATOM 113 CG GLU A 8 8.811 -9.548 -12.719 1.00 0.00 C ATOM 114 CD GLU A 8 10.061 -10.416 -12.827 1.00 0.00 C ATOM 115 OE1 GLU A 8 11.160 -9.826 -12.905 1.00 0.00 O ATOM 116 OE2 GLU A 8 9.895 -11.656 -12.827 1.00 0.00 O ATOM 0 H GLU A 8 6.269 -9.994 -11.944 1.00 0.00 H new ATOM 0 HA GLU A 8 7.091 -8.206 -9.996 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.356 -8.684 -10.826 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.395 -10.143 -10.694 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.962 -10.068 -13.163 1.00 0.00 H new ATOM 0 HG3 GLU A 8 8.952 -8.627 -13.285 1.00 0.00 H new ATOM 123 N LYS A 9 7.017 -6.743 -12.902 1.00 0.00 N ATOM 124 CA LYS A 9 7.017 -5.437 -13.530 1.00 0.00 C ATOM 125 C LYS A 9 6.114 -4.469 -12.755 1.00 0.00 C ATOM 126 O LYS A 9 6.421 -3.284 -12.635 1.00 0.00 O ATOM 127 CB LYS A 9 6.532 -5.646 -14.971 1.00 0.00 C ATOM 128 CG LYS A 9 6.608 -4.376 -15.819 1.00 0.00 C ATOM 129 CD LYS A 9 5.304 -3.559 -15.860 1.00 0.00 C ATOM 130 CE LYS A 9 4.198 -4.199 -16.711 1.00 0.00 C ATOM 131 NZ LYS A 9 4.553 -4.239 -18.140 1.00 0.00 N ATOM 0 H LYS A 9 6.685 -7.488 -13.514 1.00 0.00 H new ATOM 0 HA LYS A 9 8.011 -4.990 -13.530 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.132 -6.426 -15.440 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.502 -6.003 -14.953 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.407 -3.743 -15.433 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.883 -4.650 -16.838 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.936 -3.428 -14.842 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.521 -2.565 -16.251 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.008 -5.212 -16.356 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.272 -3.638 -16.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.716 -4.503 -18.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.889 -3.302 -18.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.305 -4.941 -18.291 1.00 0.00 H new ATOM 145 N GLU A 10 4.999 -4.994 -12.237 1.00 0.00 N ATOM 146 CA GLU A 10 3.941 -4.266 -11.562 1.00 0.00 C ATOM 147 C GLU A 10 4.027 -4.324 -10.034 1.00 0.00 C ATOM 148 O GLU A 10 3.403 -3.487 -9.390 1.00 0.00 O ATOM 149 CB GLU A 10 2.606 -4.882 -11.981 1.00 0.00 C ATOM 150 CG GLU A 10 2.315 -4.783 -13.482 1.00 0.00 C ATOM 151 CD GLU A 10 1.042 -5.546 -13.846 1.00 0.00 C ATOM 152 OE1 GLU A 10 0.987 -6.752 -13.518 1.00 0.00 O ATOM 153 OE2 GLU A 10 0.148 -4.913 -14.447 1.00 0.00 O ATOM 0 H GLU A 10 4.808 -5.995 -12.285 1.00 0.00 H new ATOM 0 HA GLU A 10 4.039 -3.219 -11.849 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.595 -5.932 -11.688 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.803 -4.389 -11.433 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.210 -3.736 -13.767 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.157 -5.184 -14.046 1.00 0.00 H new ATOM 160 N LYS A 11 4.752 -5.279 -9.427 1.00 0.00 N ATOM 161 CA LYS A 11 4.758 -5.420 -7.971 1.00 0.00 C ATOM 162 C LYS A 11 5.309 -4.170 -7.278 1.00 0.00 C ATOM 163 O LYS A 11 5.002 -3.918 -6.115 1.00 0.00 O ATOM 164 CB LYS A 11 5.494 -6.699 -7.535 1.00 0.00 C ATOM 165 CG LYS A 11 7.021 -6.570 -7.587 1.00 0.00 C ATOM 166 CD LYS A 11 7.694 -7.877 -7.153 1.00 0.00 C ATOM 167 CE LYS A 11 9.203 -7.838 -7.418 1.00 0.00 C ATOM 168 NZ LYS A 11 9.873 -6.771 -6.656 1.00 0.00 N ATOM 0 H LYS A 11 5.334 -5.956 -9.921 1.00 0.00 H new ATOM 0 HA LYS A 11 3.722 -5.521 -7.648 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.193 -6.954 -6.519 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.184 -7.524 -8.176 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.334 -6.313 -8.599 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.344 -5.757 -6.937 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.513 -8.047 -6.092 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.249 -8.714 -7.691 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.642 -8.801 -7.155 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.380 -7.688 -8.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.903 -6.856 -6.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.560 -5.844 -7.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.630 -6.859 -5.649 1.00 0.00 H new ATOM 182 N THR A 12 6.116 -3.393 -8.007 1.00 0.00 N ATOM 183 CA THR A 12 6.744 -2.174 -7.526 1.00 0.00 C ATOM 184 C THR A 12 5.775 -0.989 -7.532 1.00 0.00 C ATOM 185 O THR A 12 6.073 0.035 -6.920 1.00 0.00 O ATOM 186 CB THR A 12 7.965 -1.862 -8.394 1.00 0.00 C ATOM 187 OG1 THR A 12 7.599 -1.831 -9.760 1.00 0.00 O ATOM 188 CG2 THR A 12 9.069 -2.905 -8.199 1.00 0.00 C ATOM 0 H THR A 12 6.353 -3.607 -8.976 1.00 0.00 H new ATOM 0 HA THR A 12 7.050 -2.333 -6.492 1.00 0.00 H new ATOM 0 HB THR A 12 8.344 -0.887 -8.088 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.388 -1.629 -10.305 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.922 -2.654 -8.830 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.380 -2.914 -7.154 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.692 -3.890 -8.474 1.00 0.00 H new ATOM 196 N PHE A 13 4.626 -1.123 -8.212 1.00 0.00 N ATOM 197 CA PHE A 13 3.569 -0.123 -8.263 1.00 0.00 C ATOM 198 C PHE A 13 3.175 0.369 -6.867 1.00 0.00 C ATOM 199 O PHE A 13 2.759 1.515 -6.728 1.00 0.00 O ATOM 200 CB PHE A 13 2.353 -0.713 -8.990 1.00 0.00 C ATOM 201 CG PHE A 13 1.170 0.227 -9.074 1.00 0.00 C ATOM 202 CD1 PHE A 13 1.201 1.317 -9.961 1.00 0.00 C ATOM 203 CD2 PHE A 13 0.048 0.023 -8.252 1.00 0.00 C ATOM 204 CE1 PHE A 13 0.156 2.257 -9.951 1.00 0.00 C ATOM 205 CE2 PHE A 13 -0.990 0.969 -8.231 1.00 0.00 C ATOM 206 CZ PHE A 13 -0.929 2.096 -9.070 1.00 0.00 C ATOM 0 H PHE A 13 4.408 -1.958 -8.755 1.00 0.00 H new ATOM 0 HA PHE A 13 3.943 0.743 -8.809 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.649 -0.999 -9.999 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.044 -1.625 -8.479 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.026 1.432 -10.649 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.016 -0.862 -7.636 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.186 3.104 -10.620 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.834 0.831 -7.571 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.714 2.837 -9.038 1.00 0.00 H new ATOM 216 N CYS A 14 3.312 -0.483 -5.844 1.00 0.00 N ATOM 217 CA CYS A 14 3.037 -0.140 -4.456 1.00 0.00 C ATOM 218 C CYS A 14 4.251 -0.505 -3.613 1.00 0.00 C ATOM 219 O CYS A 14 4.926 -1.496 -3.893 1.00 0.00 O ATOM 220 CB CYS A 14 1.754 -0.823 -3.983 1.00 0.00 C ATOM 221 SG CYS A 14 0.268 -0.078 -4.702 1.00 0.00 S ATOM 0 H CYS A 14 3.623 -1.447 -5.967 1.00 0.00 H new ATOM 0 HA CYS A 14 2.866 0.931 -4.351 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.790 -1.880 -4.246 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.695 -0.767 -2.896 1.00 0.00 H new ATOM 226 N VAL A 15 4.528 0.318 -2.595 1.00 0.00 N ATOM 227 CA VAL A 15 5.708 0.208 -1.748 1.00 0.00 C ATOM 228 C VAL A 15 5.319 0.095 -0.267 1.00 0.00 C ATOM 229 O VAL A 15 4.162 -0.171 0.057 1.00 0.00 O ATOM 230 CB VAL A 15 6.638 1.401 -2.048 1.00 0.00 C ATOM 231 CG1 VAL A 15 7.060 1.426 -3.524 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.989 2.746 -1.700 1.00 0.00 C ATOM 0 H VAL A 15 3.920 1.095 -2.336 1.00 0.00 H new ATOM 0 HA VAL A 15 6.253 -0.709 -1.971 1.00 0.00 H new ATOM 0 HB VAL A 15 7.516 1.261 -1.417 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.715 2.279 -3.701 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.590 0.505 -3.766 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.175 1.511 -4.154 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.683 3.555 -1.929 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.078 2.873 -2.285 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.744 2.768 -0.638 1.00 0.00 H new ATOM 242 N ASN A 16 6.304 0.282 0.625 1.00 0.00 N ATOM 243 CA ASN A 16 6.165 0.212 2.076 1.00 0.00 C ATOM 244 C ASN A 16 5.473 -1.082 2.509 1.00 0.00 C ATOM 245 O ASN A 16 4.541 -1.061 3.310 1.00 0.00 O ATOM 246 CB ASN A 16 5.483 1.477 2.619 1.00 0.00 C ATOM 247 CG ASN A 16 6.346 2.721 2.405 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.499 2.759 2.826 1.00 0.00 O ATOM 249 ND2 ASN A 16 5.796 3.749 1.758 1.00 0.00 N ATOM 0 H ASN A 16 7.258 0.495 0.335 1.00 0.00 H new ATOM 0 HA ASN A 16 7.160 0.180 2.520 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.521 1.612 2.125 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.281 1.353 3.683 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.336 4.600 1.600 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.835 3.685 1.421 1.00 0.00 H new ATOM 256 N GLY A 17 5.943 -2.211 1.964 1.00 0.00 N ATOM 257 CA GLY A 17 5.456 -3.543 2.291 1.00 0.00 C ATOM 258 C GLY A 17 4.057 -3.847 1.748 1.00 0.00 C ATOM 259 O GLY A 17 3.529 -4.920 2.037 1.00 0.00 O ATOM 0 H GLY A 17 6.689 -2.216 1.269 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.155 -4.281 1.897 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.447 -3.659 3.375 1.00 0.00 H new ATOM 263 N GLY A 18 3.443 -2.932 0.985 1.00 0.00 N ATOM 264 CA GLY A 18 2.086 -3.114 0.501 1.00 0.00 C ATOM 265 C GLY A 18 2.041 -4.151 -0.615 1.00 0.00 C ATOM 266 O GLY A 18 2.759 -4.016 -1.605 1.00 0.00 O ATOM 0 H GLY A 18 3.876 -2.056 0.693 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.442 -3.429 1.322 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.695 -2.164 0.136 1.00 0.00 H new ATOM 270 N GLU A 19 1.202 -5.184 -0.454 1.00 0.00 N ATOM 271 CA GLU A 19 1.102 -6.272 -1.416 1.00 0.00 C ATOM 272 C GLU A 19 0.119 -5.874 -2.518 1.00 0.00 C ATOM 273 O GLU A 19 -1.061 -5.639 -2.266 1.00 0.00 O ATOM 274 CB GLU A 19 0.772 -7.620 -0.755 1.00 0.00 C ATOM 275 CG GLU A 19 -0.274 -7.556 0.361 1.00 0.00 C ATOM 276 CD GLU A 19 0.365 -7.417 1.746 1.00 0.00 C ATOM 277 OE1 GLU A 19 0.722 -6.276 2.111 1.00 0.00 O ATOM 278 OE2 GLU A 19 0.489 -8.463 2.419 1.00 0.00 O ATOM 0 H GLU A 19 0.578 -5.282 0.347 1.00 0.00 H new ATOM 0 HA GLU A 19 2.078 -6.434 -1.874 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.419 -8.308 -1.524 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.691 -8.042 -0.347 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.940 -6.712 0.184 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.887 -8.457 0.334 1.00 0.00 H new ATOM 285 N CYS A 20 0.647 -5.790 -3.740 1.00 0.00 N ATOM 286 CA CYS A 20 -0.031 -5.329 -4.939 1.00 0.00 C ATOM 287 C CYS A 20 -0.842 -6.445 -5.590 1.00 0.00 C ATOM 288 O CYS A 20 -0.328 -7.546 -5.787 1.00 0.00 O ATOM 289 CB CYS A 20 1.047 -4.819 -5.909 1.00 0.00 C ATOM 290 SG CYS A 20 0.571 -4.165 -7.541 1.00 0.00 S ATOM 0 H CYS A 20 1.614 -6.058 -3.923 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.734 -4.537 -4.682 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.600 -4.033 -5.394 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.743 -5.640 -6.080 1.00 0.00 H new ATOM 295 N PHE A 21 -2.100 -6.143 -5.934 1.00 0.00 N ATOM 296 CA PHE A 21 -2.979 -7.029 -6.684 1.00 0.00 C ATOM 297 C PHE A 21 -3.588 -6.229 -7.830 1.00 0.00 C ATOM 298 O PHE A 21 -3.517 -5.000 -7.843 1.00 0.00 O ATOM 299 CB PHE A 21 -4.074 -7.664 -5.822 1.00 0.00 C ATOM 300 CG PHE A 21 -3.559 -8.410 -4.613 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.314 -7.717 -3.416 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.317 -9.793 -4.684 1.00 0.00 C ATOM 303 CE1 PHE A 21 -2.766 -8.392 -2.314 1.00 0.00 C ATOM 304 CE2 PHE A 21 -2.775 -10.471 -3.580 1.00 0.00 C ATOM 305 CZ PHE A 21 -2.493 -9.768 -2.395 1.00 0.00 C ATOM 0 H PHE A 21 -2.538 -5.255 -5.690 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.387 -7.862 -7.062 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.757 -6.882 -5.489 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.653 -8.351 -6.439 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.547 -6.665 -3.344 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.548 -10.335 -5.589 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.554 -7.853 -1.403 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.575 -11.531 -3.641 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.067 -10.285 -1.548 1.00 0.00 H new ATOM 315 N MET A 22 -4.177 -6.939 -8.794 1.00 0.00 N ATOM 316 CA MET A 22 -4.781 -6.369 -9.985 1.00 0.00 C ATOM 317 C MET A 22 -6.165 -6.990 -10.159 1.00 0.00 C ATOM 318 O MET A 22 -6.327 -8.196 -9.974 1.00 0.00 O ATOM 319 CB MET A 22 -3.842 -6.598 -11.175 1.00 0.00 C ATOM 320 CG MET A 22 -4.336 -5.957 -12.477 1.00 0.00 C ATOM 321 SD MET A 22 -5.597 -6.882 -13.396 1.00 0.00 S ATOM 322 CE MET A 22 -4.553 -8.137 -14.177 1.00 0.00 C ATOM 0 H MET A 22 -4.245 -7.956 -8.760 1.00 0.00 H new ATOM 0 HA MET A 22 -4.920 -5.291 -9.906 1.00 0.00 H new ATOM 0 HB2 MET A 22 -2.858 -6.197 -10.933 1.00 0.00 H new ATOM 0 HB3 MET A 22 -3.720 -7.670 -11.331 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.737 -4.971 -12.243 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.478 -5.805 -13.131 1.00 0.00 H new ATOM 0 HE1 MET A 22 -5.171 -8.797 -14.785 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.810 -7.650 -14.809 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.048 -8.720 -13.407 1.00 0.00 H new ATOM 332 N VAL A 23 -7.156 -6.154 -10.493 1.00 0.00 N ATOM 333 CA VAL A 23 -8.549 -6.545 -10.626 1.00 0.00 C ATOM 334 C VAL A 23 -8.728 -7.235 -11.978 1.00 0.00 C ATOM 335 O VAL A 23 -9.067 -6.596 -12.974 1.00 0.00 O ATOM 336 CB VAL A 23 -9.463 -5.314 -10.460 1.00 0.00 C ATOM 337 CG1 VAL A 23 -10.942 -5.718 -10.524 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.219 -4.619 -9.112 1.00 0.00 C ATOM 0 H VAL A 23 -6.998 -5.164 -10.681 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.833 -7.248 -9.843 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.225 -4.632 -11.276 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.567 -4.833 -10.404 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.151 -6.182 -11.488 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.160 -6.427 -9.725 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.878 -3.755 -9.024 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.425 -5.317 -8.300 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.181 -4.291 -9.054 1.00 0.00 H new ATOM 348 N LYS A 24 -8.488 -8.549 -12.005 1.00 0.00 N ATOM 349 CA LYS A 24 -8.635 -9.382 -13.177 1.00 0.00 C ATOM 350 C LYS A 24 -10.126 -9.508 -13.485 1.00 0.00 C ATOM 351 O LYS A 24 -10.836 -10.304 -12.869 1.00 0.00 O ATOM 352 CB LYS A 24 -7.939 -10.722 -12.903 1.00 0.00 C ATOM 353 CG LYS A 24 -7.829 -11.653 -14.115 1.00 0.00 C ATOM 354 CD LYS A 24 -9.164 -12.318 -14.472 1.00 0.00 C ATOM 355 CE LYS A 24 -8.937 -13.577 -15.306 1.00 0.00 C ATOM 356 NZ LYS A 24 -8.321 -13.271 -16.608 1.00 0.00 N ATOM 0 H LYS A 24 -8.178 -9.067 -11.183 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.162 -8.956 -14.062 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.936 -10.523 -12.524 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.481 -11.241 -12.113 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.469 -11.085 -14.973 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.087 -12.424 -13.910 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.704 -12.573 -13.560 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.788 -11.617 -15.026 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.297 -14.267 -14.755 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.889 -14.083 -15.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.246 -14.143 -17.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.909 -12.581 -17.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.372 -12.873 -16.458 1.00 0.00 H new ATOM 370 N ASP A 25 -10.583 -8.698 -14.445 1.00 0.00 N ATOM 371 CA ASP A 25 -11.930 -8.705 -14.985 1.00 0.00 C ATOM 372 C ASP A 25 -11.836 -8.281 -16.448 1.00 0.00 C ATOM 373 O ASP A 25 -10.991 -7.455 -16.794 1.00 0.00 O ATOM 374 CB ASP A 25 -12.820 -7.742 -14.191 1.00 0.00 C ATOM 375 CG ASP A 25 -14.289 -7.900 -14.568 1.00 0.00 C ATOM 376 OD1 ASP A 25 -14.945 -8.762 -13.942 1.00 0.00 O ATOM 377 OD2 ASP A 25 -14.726 -7.162 -15.476 1.00 0.00 O ATOM 0 H ASP A 25 -9.991 -7.991 -14.881 1.00 0.00 H new ATOM 0 HA ASP A 25 -12.376 -9.697 -14.910 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -12.695 -7.926 -13.124 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -12.504 -6.716 -14.377 1.00 0.00 H new ATOM 382 N LEU A 26 -12.695 -8.837 -17.309 1.00 0.00 N ATOM 383 CA LEU A 26 -12.665 -8.583 -18.745 1.00 0.00 C ATOM 384 C LEU A 26 -13.393 -7.275 -19.086 1.00 0.00 C ATOM 385 O LEU A 26 -14.208 -7.236 -20.006 1.00 0.00 O ATOM 386 CB LEU A 26 -13.261 -9.786 -19.494 1.00 0.00 C ATOM 387 CG LEU A 26 -12.614 -11.137 -19.134 1.00 0.00 C ATOM 388 CD1 LEU A 26 -13.275 -12.245 -19.961 1.00 0.00 C ATOM 389 CD2 LEU A 26 -11.102 -11.146 -19.390 1.00 0.00 C ATOM 0 H LEU A 26 -13.434 -9.479 -17.023 1.00 0.00 H new ATOM 0 HA LEU A 26 -11.631 -8.460 -19.067 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -14.329 -9.839 -19.282 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.157 -9.620 -20.566 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.767 -11.305 -18.068 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -12.822 -13.205 -19.712 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -14.341 -12.278 -19.738 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.132 -12.041 -21.022 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.693 -12.120 -19.121 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.910 -10.951 -20.445 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.626 -10.373 -18.786 1.00 0.00 H new ATOM 401 N SER A 27 -13.093 -6.201 -18.343 1.00 0.00 N ATOM 402 CA SER A 27 -13.639 -4.868 -18.567 1.00 0.00 C ATOM 403 C SER A 27 -12.660 -3.773 -18.121 1.00 0.00 C ATOM 404 O SER A 27 -13.082 -2.636 -17.916 1.00 0.00 O ATOM 405 CB SER A 27 -14.989 -4.723 -17.847 1.00 0.00 C ATOM 406 OG SER A 27 -15.874 -5.767 -18.198 1.00 0.00 O ATOM 0 H SER A 27 -12.449 -6.243 -17.553 1.00 0.00 H new ATOM 0 HA SER A 27 -13.796 -4.743 -19.638 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.830 -4.725 -16.769 1.00 0.00 H new ATOM 0 HB3 SER A 27 -15.438 -3.763 -18.101 1.00 0.00 H new ATOM 0 HG SER A 27 -16.723 -5.649 -17.724 1.00 0.00 H new ATOM 412 N ASN A 28 -11.365 -4.092 -17.968 1.00 0.00 N ATOM 413 CA ASN A 28 -10.344 -3.124 -17.583 1.00 0.00 C ATOM 414 C ASN A 28 -8.954 -3.649 -17.966 1.00 0.00 C ATOM 415 O ASN A 28 -8.774 -4.864 -18.039 1.00 0.00 O ATOM 416 CB ASN A 28 -10.429 -2.830 -16.076 1.00 0.00 C ATOM 417 CG ASN A 28 -9.782 -3.916 -15.216 1.00 0.00 C ATOM 418 OD1 ASN A 28 -8.640 -3.770 -14.787 1.00 0.00 O ATOM 419 ND2 ASN A 28 -10.506 -5.004 -14.958 1.00 0.00 N ATOM 0 H ASN A 28 -11.002 -5.035 -18.110 1.00 0.00 H new ATOM 0 HA ASN A 28 -10.517 -2.190 -18.118 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.945 -1.875 -15.870 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.476 -2.725 -15.791 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.115 -5.753 -14.386 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.451 -5.088 -15.332 1.00 0.00 H new ATOM 426 N PRO A 29 -7.969 -2.764 -18.205 1.00 0.00 N ATOM 427 CA PRO A 29 -6.615 -3.166 -18.548 1.00 0.00 C ATOM 428 C PRO A 29 -5.897 -3.793 -17.346 1.00 0.00 C ATOM 429 O PRO A 29 -5.589 -4.982 -17.381 1.00 0.00 O ATOM 430 CB PRO A 29 -5.923 -1.903 -19.072 1.00 0.00 C ATOM 431 CG PRO A 29 -6.702 -0.751 -18.436 1.00 0.00 C ATOM 432 CD PRO A 29 -8.113 -1.317 -18.275 1.00 0.00 C ATOM 0 HA PRO A 29 -6.602 -3.945 -19.311 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.872 -1.878 -18.785 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.958 -1.853 -20.160 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -6.275 -0.460 -17.476 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.696 0.136 -19.070 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -8.586 -0.930 -17.373 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -8.745 -1.030 -19.115 1.00 0.00 H new ATOM 440 N SER A 30 -5.623 -3.005 -16.297 1.00 0.00 N ATOM 441 CA SER A 30 -4.904 -3.435 -15.104 1.00 0.00 C ATOM 442 C SER A 30 -5.163 -2.445 -13.966 1.00 0.00 C ATOM 443 O SER A 30 -4.245 -1.773 -13.499 1.00 0.00 O ATOM 444 CB SER A 30 -3.396 -3.575 -15.386 1.00 0.00 C ATOM 445 OG SER A 30 -3.114 -4.729 -16.147 1.00 0.00 O ATOM 0 H SER A 30 -5.906 -2.026 -16.260 1.00 0.00 H new ATOM 0 HA SER A 30 -5.269 -4.418 -14.806 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.041 -2.692 -15.918 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.852 -3.619 -14.443 1.00 0.00 H new ATOM 0 HG SER A 30 -3.938 -5.053 -16.568 1.00 0.00 H new ATOM 451 N ARG A 31 -6.420 -2.357 -13.515 1.00 0.00 N ATOM 452 CA ARG A 31 -6.792 -1.542 -12.367 1.00 0.00 C ATOM 453 C ARG A 31 -6.197 -2.193 -11.122 1.00 0.00 C ATOM 454 O ARG A 31 -6.487 -3.353 -10.840 1.00 0.00 O ATOM 455 CB ARG A 31 -8.316 -1.443 -12.250 1.00 0.00 C ATOM 456 CG ARG A 31 -8.898 -0.552 -13.354 1.00 0.00 C ATOM 457 CD ARG A 31 -10.429 -0.595 -13.340 1.00 0.00 C ATOM 458 NE ARG A 31 -10.974 -0.061 -12.087 1.00 0.00 N ATOM 459 CZ ARG A 31 -12.280 -0.013 -11.781 1.00 0.00 C ATOM 460 NH1 ARG A 31 -13.203 -0.470 -12.639 1.00 0.00 N ATOM 461 NH2 ARG A 31 -12.665 0.497 -10.604 1.00 0.00 N ATOM 0 H ARG A 31 -7.204 -2.852 -13.941 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.408 -0.528 -12.481 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.754 -2.439 -12.314 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.583 -1.039 -11.274 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.558 0.474 -13.216 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.530 -0.882 -14.325 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.817 -0.020 -14.180 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.766 -1.623 -13.475 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.313 0.300 -11.399 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.916 -0.860 -13.537 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.192 -0.428 -12.394 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.967 0.846 -9.947 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.656 0.537 -10.365 1.00 0.00 H new ATOM 475 N TYR A 32 -5.363 -1.452 -10.388 1.00 0.00 N ATOM 476 CA TYR A 32 -4.638 -1.975 -9.242 1.00 0.00 C ATOM 477 C TYR A 32 -5.428 -1.820 -7.947 1.00 0.00 C ATOM 478 O TYR A 32 -6.224 -0.895 -7.793 1.00 0.00 O ATOM 479 CB TYR A 32 -3.280 -1.281 -9.137 1.00 0.00 C ATOM 480 CG TYR A 32 -2.401 -1.514 -10.348 1.00 0.00 C ATOM 481 CD1 TYR A 32 -1.897 -2.801 -10.608 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.099 -0.454 -11.223 1.00 0.00 C ATOM 483 CE1 TYR A 32 -1.132 -3.038 -11.760 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.308 -0.685 -12.360 1.00 0.00 C ATOM 485 CZ TYR A 32 -0.845 -1.980 -12.643 1.00 0.00 C ATOM 486 OH TYR A 32 -0.122 -2.201 -13.777 1.00 0.00 O ATOM 0 H TYR A 32 -5.175 -0.468 -10.578 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.488 -3.044 -9.393 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.435 -0.210 -9.008 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.764 -1.638 -8.246 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.099 -3.608 -9.920 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.476 0.538 -11.020 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.764 -4.031 -11.969 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.056 0.134 -13.017 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.081 -3.164 -13.957 1.00 0.00 H new ATOM 496 N LEU A 33 -5.178 -2.747 -7.019 1.00 0.00 N ATOM 497 CA LEU A 33 -5.719 -2.758 -5.672 1.00 0.00 C ATOM 498 C LEU A 33 -4.621 -3.330 -4.782 1.00 0.00 C ATOM 499 O LEU A 33 -4.357 -4.530 -4.810 1.00 0.00 O ATOM 500 CB LEU A 33 -7.019 -3.578 -5.628 1.00 0.00 C ATOM 501 CG LEU A 33 -7.821 -3.396 -4.325 1.00 0.00 C ATOM 502 CD1 LEU A 33 -9.214 -4.009 -4.504 1.00 0.00 C ATOM 503 CD2 LEU A 33 -7.156 -4.045 -3.102 1.00 0.00 C ATOM 0 H LEU A 33 -4.565 -3.542 -7.201 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.992 -1.762 -5.323 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.646 -3.294 -6.473 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.777 -4.634 -5.751 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.872 -2.324 -4.136 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.787 -3.884 -3.585 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.729 -3.509 -5.324 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -9.118 -5.071 -4.730 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.774 -3.878 -2.220 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.048 -5.116 -3.272 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.173 -3.602 -2.945 1.00 0.00 H new ATOM 515 N CYS A 34 -3.968 -2.460 -4.007 1.00 0.00 N ATOM 516 CA CYS A 34 -2.865 -2.826 -3.138 1.00 0.00 C ATOM 517 C CYS A 34 -3.352 -2.921 -1.701 1.00 0.00 C ATOM 518 O CYS A 34 -3.864 -1.943 -1.156 1.00 0.00 O ATOM 519 CB CYS A 34 -1.752 -1.784 -3.256 1.00 0.00 C ATOM 520 SG CYS A 34 -1.032 -1.641 -4.906 1.00 0.00 S ATOM 0 H CYS A 34 -4.201 -1.468 -3.971 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.472 -3.797 -3.438 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.148 -0.812 -2.961 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.961 -2.034 -2.549 1.00 0.00 H new ATOM 525 N LYS A 35 -3.190 -4.099 -1.091 1.00 0.00 N ATOM 526 CA LYS A 35 -3.495 -4.301 0.313 1.00 0.00 C ATOM 527 C LYS A 35 -2.271 -3.763 1.053 1.00 0.00 C ATOM 528 O LYS A 35 -1.332 -4.500 1.351 1.00 0.00 O ATOM 529 CB LYS A 35 -3.795 -5.778 0.604 1.00 0.00 C ATOM 530 CG LYS A 35 -4.980 -6.276 -0.235 1.00 0.00 C ATOM 531 CD LYS A 35 -5.385 -7.693 0.178 1.00 0.00 C ATOM 532 CE LYS A 35 -6.560 -8.177 -0.678 1.00 0.00 C ATOM 533 NZ LYS A 35 -6.945 -9.555 -0.331 1.00 0.00 N ATOM 0 H LYS A 35 -2.843 -4.934 -1.564 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.396 -3.781 0.638 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.913 -6.381 0.388 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.016 -5.906 1.664 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.827 -5.601 -0.112 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.713 -6.263 -1.292 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.538 -8.370 0.062 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.663 -7.707 1.232 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.413 -7.513 -0.537 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.289 -8.128 -1.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.743 -9.853 -0.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.138 -10.191 -0.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.227 -9.595 0.669 1.00 0.00 H new ATOM 547 N CYS A 36 -2.276 -2.448 1.303 1.00 0.00 N ATOM 548 CA CYS A 36 -1.147 -1.750 1.894 1.00 0.00 C ATOM 549 C CYS A 36 -1.042 -2.009 3.389 1.00 0.00 C ATOM 550 O CYS A 36 -1.988 -2.473 4.024 1.00 0.00 O ATOM 551 CB CYS A 36 -1.187 -0.259 1.552 1.00 0.00 C ATOM 552 SG CYS A 36 -1.112 0.013 -0.236 1.00 0.00 S ATOM 0 H CYS A 36 -3.071 -1.843 1.097 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.234 -2.153 1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.101 0.182 1.950 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.351 0.249 2.034 1.00 0.00 H new ATOM 557 N GLN A 37 0.134 -1.700 3.942 1.00 0.00 N ATOM 558 CA GLN A 37 0.401 -1.823 5.360 1.00 0.00 C ATOM 559 C GLN A 37 -0.332 -0.688 6.077 1.00 0.00 C ATOM 560 O GLN A 37 -0.578 0.354 5.468 1.00 0.00 O ATOM 561 CB GLN A 37 1.920 -1.759 5.588 1.00 0.00 C ATOM 562 CG GLN A 37 2.648 -2.939 4.927 1.00 0.00 C ATOM 563 CD GLN A 37 2.224 -4.299 5.482 1.00 0.00 C ATOM 564 OE1 GLN A 37 1.910 -4.425 6.664 1.00 0.00 O ATOM 565 NE2 GLN A 37 2.214 -5.326 4.631 1.00 0.00 N ATOM 0 H GLN A 37 0.929 -1.355 3.404 1.00 0.00 H new ATOM 0 HA GLN A 37 0.046 -2.774 5.757 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.308 -0.822 5.188 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.127 -1.758 6.658 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.460 -2.918 3.854 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.722 -2.817 5.065 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.481 -5.184 3.657 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.939 -6.254 4.954 1.00 0.00 H new ATOM 574 N PRO A 38 -0.700 -0.867 7.354 1.00 0.00 N ATOM 575 CA PRO A 38 -1.379 0.161 8.119 1.00 0.00 C ATOM 576 C PRO A 38 -0.496 1.404 8.209 1.00 0.00 C ATOM 577 O PRO A 38 0.718 1.302 8.373 1.00 0.00 O ATOM 578 CB PRO A 38 -1.669 -0.456 9.491 1.00 0.00 C ATOM 579 CG PRO A 38 -0.619 -1.559 9.615 1.00 0.00 C ATOM 580 CD PRO A 38 -0.455 -2.039 8.174 1.00 0.00 C ATOM 0 HA PRO A 38 -2.311 0.485 7.655 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.575 0.280 10.290 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.681 -0.857 9.545 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.318 -1.181 10.024 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.952 -2.362 10.273 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.545 -2.438 8.003 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.160 -2.837 7.942 1.00 0.00 H new ATOM 588 N GLY A 39 -1.124 2.573 8.078 1.00 0.00 N ATOM 589 CA GLY A 39 -0.473 3.862 8.190 1.00 0.00 C ATOM 590 C GLY A 39 0.199 4.301 6.890 1.00 0.00 C ATOM 591 O GLY A 39 1.276 4.890 6.949 1.00 0.00 O ATOM 0 H GLY A 39 -2.123 2.643 7.887 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.208 4.611 8.484 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.274 3.819 8.983 1.00 0.00 H new ATOM 595 N PHE A 40 -0.420 4.029 5.730 1.00 0.00 N ATOM 596 CA PHE A 40 0.055 4.496 4.432 1.00 0.00 C ATOM 597 C PHE A 40 -1.109 4.977 3.573 1.00 0.00 C ATOM 598 O PHE A 40 -2.233 4.497 3.714 1.00 0.00 O ATOM 599 CB PHE A 40 0.872 3.416 3.713 1.00 0.00 C ATOM 600 CG PHE A 40 2.227 3.234 4.353 1.00 0.00 C ATOM 601 CD1 PHE A 40 3.304 4.040 3.944 1.00 0.00 C ATOM 602 CD2 PHE A 40 2.403 2.304 5.392 1.00 0.00 C ATOM 603 CE1 PHE A 40 4.489 4.056 4.699 1.00 0.00 C ATOM 604 CE2 PHE A 40 3.592 2.305 6.136 1.00 0.00 C ATOM 605 CZ PHE A 40 4.629 3.195 5.803 1.00 0.00 C ATOM 0 H PHE A 40 -1.273 3.472 5.674 1.00 0.00 H new ATOM 0 HA PHE A 40 0.720 5.343 4.602 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.328 2.472 3.734 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.996 3.689 2.665 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.221 4.645 3.053 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.624 1.590 5.617 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.291 4.728 4.432 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.711 1.622 6.964 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.532 3.217 6.394 1.00 0.00 H new ATOM 615 N THR A 41 -0.824 5.935 2.684 1.00 0.00 N ATOM 616 CA THR A 41 -1.788 6.509 1.760 1.00 0.00 C ATOM 617 C THR A 41 -1.092 6.928 0.463 1.00 0.00 C ATOM 618 O THR A 41 0.137 7.002 0.388 1.00 0.00 O ATOM 619 CB THR A 41 -2.558 7.659 2.430 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.681 8.005 1.645 1.00 0.00 O ATOM 621 CG2 THR A 41 -1.691 8.904 2.640 1.00 0.00 C ATOM 0 H THR A 41 0.109 6.337 2.591 1.00 0.00 H new ATOM 0 HA THR A 41 -2.529 5.756 1.491 1.00 0.00 H new ATOM 0 HB THR A 41 -2.871 7.303 3.412 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.169 8.737 2.077 1.00 0.00 H new ATOM 0 HG21 THR A 41 -2.284 9.685 3.116 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.843 8.653 3.277 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.328 9.261 1.676 1.00 0.00 H new ATOM 629 N GLY A 42 -1.916 7.198 -0.554 1.00 0.00 N ATOM 630 CA GLY A 42 -1.508 7.505 -1.913 1.00 0.00 C ATOM 631 C GLY A 42 -1.765 6.277 -2.784 1.00 0.00 C ATOM 632 O GLY A 42 -1.887 5.165 -2.269 1.00 0.00 O ATOM 0 H GLY A 42 -2.929 7.207 -0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.066 8.362 -2.292 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.452 7.775 -1.940 1.00 0.00 H new ATOM 636 N ALA A 43 -1.843 6.473 -4.105 1.00 0.00 N ATOM 637 CA ALA A 43 -2.087 5.400 -5.065 1.00 0.00 C ATOM 638 C ALA A 43 -1.059 4.274 -4.921 1.00 0.00 C ATOM 639 O ALA A 43 -1.399 3.102 -5.065 1.00 0.00 O ATOM 640 CB ALA A 43 -2.067 5.971 -6.485 1.00 0.00 C ATOM 0 H ALA A 43 -1.737 7.391 -4.538 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.068 4.971 -4.862 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.249 5.170 -7.202 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.844 6.729 -6.583 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.094 6.421 -6.683 1.00 0.00 H new ATOM 646 N ARG A 44 0.192 4.649 -4.630 1.00 0.00 N ATOM 647 CA ARG A 44 1.316 3.743 -4.470 1.00 0.00 C ATOM 648 C ARG A 44 1.640 3.464 -2.991 1.00 0.00 C ATOM 649 O ARG A 44 2.613 2.764 -2.713 1.00 0.00 O ATOM 650 CB ARG A 44 2.523 4.347 -5.198 1.00 0.00 C ATOM 651 CG ARG A 44 2.226 4.616 -6.682 1.00 0.00 C ATOM 652 CD ARG A 44 3.511 4.940 -7.450 1.00 0.00 C ATOM 653 NE ARG A 44 4.437 3.799 -7.454 1.00 0.00 N ATOM 654 CZ ARG A 44 5.643 3.797 -8.044 1.00 0.00 C ATOM 655 NH1 ARG A 44 6.086 4.878 -8.702 1.00 0.00 N ATOM 656 NH2 ARG A 44 6.414 2.705 -7.977 1.00 0.00 N ATOM 0 H ARG A 44 0.450 5.627 -4.497 1.00 0.00 H new ATOM 0 HA ARG A 44 1.058 2.777 -4.904 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.811 5.279 -4.711 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.372 3.669 -5.116 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.744 3.744 -7.124 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.526 5.446 -6.772 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.264 5.213 -8.476 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.998 5.804 -6.998 1.00 0.00 H new ATOM 0 HE ARG A 44 4.143 2.948 -6.975 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.505 5.714 -8.758 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.004 4.864 -9.146 1.00 0.00 H new ATOM 0 HH21 ARG A 44 6.085 1.878 -7.479 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.331 2.700 -8.424 1.00 0.00 H new ATOM 670 N CYS A 45 0.850 3.997 -2.043 1.00 0.00 N ATOM 671 CA CYS A 45 1.067 3.844 -0.603 1.00 0.00 C ATOM 672 C CYS A 45 2.482 4.273 -0.206 1.00 0.00 C ATOM 673 O CYS A 45 3.165 3.580 0.545 1.00 0.00 O ATOM 674 CB CYS A 45 0.711 2.422 -0.163 1.00 0.00 C ATOM 675 SG CYS A 45 -1.037 2.040 -0.437 1.00 0.00 S ATOM 0 H CYS A 45 0.027 4.557 -2.266 1.00 0.00 H new ATOM 0 HA CYS A 45 0.397 4.515 -0.065 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.327 1.709 -0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.946 2.301 0.894 1.00 0.00 H new ATOM 680 N THR A 46 2.908 5.429 -0.726 1.00 0.00 N ATOM 681 CA THR A 46 4.225 6.011 -0.523 1.00 0.00 C ATOM 682 C THR A 46 4.248 6.899 0.719 1.00 0.00 C ATOM 683 O THR A 46 5.258 6.932 1.421 1.00 0.00 O ATOM 684 CB THR A 46 4.607 6.835 -1.763 1.00 0.00 C ATOM 685 OG1 THR A 46 3.534 7.674 -2.142 1.00 0.00 O ATOM 686 CG2 THR A 46 4.978 5.929 -2.937 1.00 0.00 C ATOM 0 H THR A 46 2.314 6.003 -1.324 1.00 0.00 H new ATOM 0 HA THR A 46 4.945 5.206 -0.374 1.00 0.00 H new ATOM 0 HB THR A 46 5.474 7.442 -1.503 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.667 8.567 -1.761 1.00 0.00 H new ATOM 0 HG21 THR A 46 5.243 6.541 -3.799 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.827 5.304 -2.660 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.128 5.295 -3.190 1.00 0.00 H new ATOM 694 N GLU A 47 3.148 7.614 0.991 1.00 0.00 N ATOM 695 CA GLU A 47 3.093 8.585 2.071 1.00 0.00 C ATOM 696 C GLU A 47 2.647 7.915 3.364 1.00 0.00 C ATOM 697 O GLU A 47 1.565 7.337 3.415 1.00 0.00 O ATOM 698 CB GLU A 47 2.140 9.733 1.703 1.00 0.00 C ATOM 699 CG GLU A 47 2.397 10.328 0.313 1.00 0.00 C ATOM 700 CD GLU A 47 3.862 10.701 0.103 1.00 0.00 C ATOM 701 OE1 GLU A 47 4.301 11.674 0.754 1.00 0.00 O ATOM 702 OE2 GLU A 47 4.516 10.003 -0.702 1.00 0.00 O ATOM 0 H GLU A 47 2.278 7.530 0.465 1.00 0.00 H new ATOM 0 HA GLU A 47 4.091 8.997 2.223 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.113 9.370 1.748 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.232 10.523 2.449 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.095 9.609 -0.449 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.776 11.214 0.179 1.00 0.00 H new ATOM 709 N ASN A 48 3.481 8.004 4.407 1.00 0.00 N ATOM 710 CA ASN A 48 3.168 7.478 5.725 1.00 0.00 C ATOM 711 C ASN A 48 2.171 8.393 6.442 1.00 0.00 C ATOM 712 O ASN A 48 2.224 9.613 6.297 1.00 0.00 O ATOM 713 CB ASN A 48 4.453 7.303 6.544 1.00 0.00 C ATOM 714 CG ASN A 48 5.143 8.637 6.826 1.00 0.00 C ATOM 715 OD1 ASN A 48 5.838 9.169 5.964 1.00 0.00 O ATOM 716 ND2 ASN A 48 4.955 9.180 8.031 1.00 0.00 N ATOM 0 H ASN A 48 4.397 8.448 4.351 1.00 0.00 H new ATOM 0 HA ASN A 48 2.702 6.499 5.615 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.216 6.811 7.488 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.138 6.648 6.006 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.396 10.070 8.264 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.370 8.705 8.719 1.00 0.00 H new ATOM 723 N VAL A 49 1.269 7.786 7.218 1.00 0.00 N ATOM 724 CA VAL A 49 0.269 8.441 8.054 1.00 0.00 C ATOM 725 C VAL A 49 0.137 7.625 9.347 1.00 0.00 C ATOM 726 O VAL A 49 0.701 6.534 9.413 1.00 0.00 O ATOM 727 CB VAL A 49 -1.068 8.555 7.294 1.00 0.00 C ATOM 728 CG1 VAL A 49 -0.961 9.571 6.157 1.00 0.00 C ATOM 729 CG2 VAL A 49 -1.579 7.214 6.761 1.00 0.00 C ATOM 0 H VAL A 49 1.217 6.769 7.281 1.00 0.00 H new ATOM 0 HA VAL A 49 0.569 9.458 8.305 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.801 8.902 8.022 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.916 9.635 5.635 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.705 10.549 6.565 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.186 9.255 5.459 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.523 7.366 6.237 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.846 6.793 6.073 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.733 6.527 7.593 1.00 0.00 H new