USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 455 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 54 LYS NZ :NH3+ -121:sc= 0.446 (180deg=-0.0575) USER MOD Set 1.2: A 55 SER OG : rot 54:sc= 1.03 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0562 USER MOD Single : A 11 LYS NZ :NH3+ 150:sc= -0.287 (180deg=-1.27!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.341) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 98:sc= 0.85 USER MOD Single : A 28 ASN :FLIP amide:sc= -5.89! C(o=-8!,f=-5.9!) USER MOD Single : A 29 THR OG1 : rot -48:sc= -0.638 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 180:sc= -0.62 USER MOD Single : A 39 CYS SG : rot 150:sc= -5.09! USER MOD Single : A 44 HIS : no HD1:sc= -0.0426 X(o=-0.043,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 LYS NZ :NH3+ 173:sc= 0.772 (180deg=0.558) USER MOD Single : A 57 ASN : amide:sc= -0.0605 K(o=-0.061,f=-1.5!) USER MOD Single : A 58 LYS NZ :NH3+ -154:sc= -0.0582 (180deg=-0.439) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 9 10.104 9.884 16.238 1.00 0.00 N ATOM 2 CA GLY A 9 10.297 8.471 15.929 1.00 0.00 C ATOM 3 C GLY A 9 10.908 8.296 14.543 1.00 0.00 C ATOM 4 O GLY A 9 10.681 9.108 13.646 1.00 0.00 O ATOM 0 HA2 GLY A 9 10.946 8.016 16.677 1.00 0.00 H new ATOM 0 HA3 GLY A 9 9.341 7.950 15.978 1.00 0.00 H new ATOM 8 N THR A 10 11.683 7.229 14.375 1.00 0.00 N ATOM 9 CA THR A 10 12.321 6.954 13.096 1.00 0.00 C ATOM 10 C THR A 10 11.317 6.355 12.115 1.00 0.00 C ATOM 11 O THR A 10 10.185 6.041 12.486 1.00 0.00 O ATOM 12 CB THR A 10 13.486 5.981 13.306 1.00 0.00 C ATOM 13 OG1 THR A 10 13.130 5.029 14.297 1.00 0.00 O ATOM 14 CG2 THR A 10 14.728 6.751 13.759 1.00 0.00 C ATOM 0 H THR A 10 11.883 6.545 15.105 1.00 0.00 H new ATOM 0 HA THR A 10 12.696 7.889 12.680 1.00 0.00 H new ATOM 0 HB THR A 10 13.704 5.470 12.368 1.00 0.00 H new ATOM 0 HG1 THR A 10 13.873 4.404 14.432 1.00 0.00 H new ATOM 0 HG21 THR A 10 15.554 6.055 13.907 1.00 0.00 H new ATOM 0 HG22 THR A 10 15.001 7.481 12.997 1.00 0.00 H new ATOM 0 HG23 THR A 10 14.515 7.266 14.696 1.00 0.00 H new ATOM 22 N LYS A 11 11.737 6.200 10.863 1.00 0.00 N ATOM 23 CA LYS A 11 10.866 5.639 9.835 1.00 0.00 C ATOM 24 C LYS A 11 11.678 4.838 8.821 1.00 0.00 C ATOM 25 O LYS A 11 12.460 5.399 8.055 1.00 0.00 O ATOM 26 CB LYS A 11 10.119 6.764 9.116 1.00 0.00 C ATOM 27 CG LYS A 11 9.226 7.505 10.113 1.00 0.00 C ATOM 28 CD LYS A 11 8.277 8.436 9.356 1.00 0.00 C ATOM 29 CE LYS A 11 7.662 9.443 10.331 1.00 0.00 C ATOM 30 NZ LYS A 11 8.746 10.251 10.958 1.00 0.00 N ATOM 0 H LYS A 11 12.670 6.453 10.537 1.00 0.00 H new ATOM 0 HA LYS A 11 10.149 4.973 10.316 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.830 7.456 8.665 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.515 6.354 8.306 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.655 6.791 10.706 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.838 8.080 10.808 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.817 8.961 8.568 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.491 7.856 8.872 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.965 10.095 9.805 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.092 8.920 11.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.384 11.198 11.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.070 9.782 11.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.542 10.338 10.295 1.00 0.00 H new ATOM 44 N LYS A 12 11.485 3.523 8.824 1.00 0.00 N ATOM 45 CA LYS A 12 12.204 2.652 7.899 1.00 0.00 C ATOM 46 C LYS A 12 11.554 2.682 6.521 1.00 0.00 C ATOM 47 O LYS A 12 12.239 2.753 5.502 1.00 0.00 O ATOM 48 CB LYS A 12 12.213 1.220 8.432 1.00 0.00 C ATOM 49 CG LYS A 12 12.634 1.227 9.904 1.00 0.00 C ATOM 50 CD LYS A 12 12.752 -0.215 10.412 1.00 0.00 C ATOM 51 CE LYS A 12 13.909 -0.927 9.704 1.00 0.00 C ATOM 52 NZ LYS A 12 14.458 -1.987 10.596 1.00 0.00 N ATOM 0 H LYS A 12 10.842 3.039 9.451 1.00 0.00 H new ATOM 0 HA LYS A 12 13.229 3.012 7.811 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.223 0.775 8.328 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.901 0.608 7.849 1.00 0.00 H new ATOM 0 HG2 LYS A 12 13.588 1.742 10.017 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.903 1.774 10.499 1.00 0.00 H new ATOM 0 HD2 LYS A 12 12.918 -0.217 11.489 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.820 -0.750 10.232 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.562 -1.367 8.769 1.00 0.00 H new ATOM 0 HE3 LYS A 12 14.690 -0.211 9.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 15.244 -2.471 10.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 14.803 -1.555 11.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.711 -2.675 10.818 1.00 0.00 H new ATOM 66 N TYR A 13 10.226 2.621 6.498 1.00 0.00 N ATOM 67 CA TYR A 13 9.487 2.637 5.239 1.00 0.00 C ATOM 68 C TYR A 13 8.312 3.608 5.321 1.00 0.00 C ATOM 69 O TYR A 13 7.764 3.848 6.397 1.00 0.00 O ATOM 70 CB TYR A 13 8.972 1.228 4.922 1.00 0.00 C ATOM 71 CG TYR A 13 10.041 0.444 4.196 1.00 0.00 C ATOM 72 CD1 TYR A 13 11.175 -0.004 4.886 1.00 0.00 C ATOM 73 CD2 TYR A 13 9.899 0.166 2.831 1.00 0.00 C ATOM 74 CE1 TYR A 13 12.165 -0.729 4.209 1.00 0.00 C ATOM 75 CE2 TYR A 13 10.886 -0.558 2.157 1.00 0.00 C ATOM 76 CZ TYR A 13 12.021 -1.006 2.845 1.00 0.00 C ATOM 77 OH TYR A 13 12.996 -1.718 2.178 1.00 0.00 O ATOM 0 H TYR A 13 9.642 2.560 7.332 1.00 0.00 H new ATOM 0 HA TYR A 13 10.158 2.966 4.445 1.00 0.00 H new ATOM 0 HB2 TYR A 13 8.695 0.716 5.844 1.00 0.00 H new ATOM 0 HB3 TYR A 13 8.073 1.289 4.309 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.286 0.209 5.939 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.025 0.512 2.298 1.00 0.00 H new ATOM 0 HE1 TYR A 13 13.040 -1.074 4.740 1.00 0.00 H new ATOM 0 HE2 TYR A 13 10.774 -0.772 1.104 1.00 0.00 H new ATOM 0 HH TYR A 13 12.739 -1.823 1.238 1.00 0.00 H new ATOM 87 N ASP A 14 7.933 4.161 4.173 1.00 0.00 N ATOM 88 CA ASP A 14 6.821 5.103 4.117 1.00 0.00 C ATOM 89 C ASP A 14 6.214 5.119 2.717 1.00 0.00 C ATOM 90 O ASP A 14 6.835 5.595 1.767 1.00 0.00 O ATOM 91 CB ASP A 14 7.307 6.507 4.482 1.00 0.00 C ATOM 92 CG ASP A 14 6.144 7.491 4.429 1.00 0.00 C ATOM 93 OD1 ASP A 14 5.075 7.139 4.900 1.00 0.00 O ATOM 94 OD2 ASP A 14 6.339 8.583 3.921 1.00 0.00 O ATOM 0 H ASP A 14 8.377 3.974 3.274 1.00 0.00 H new ATOM 0 HA ASP A 14 6.060 4.788 4.831 1.00 0.00 H new ATOM 0 HB2 ASP A 14 7.744 6.501 5.480 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.091 6.820 3.792 1.00 0.00 H new ATOM 99 N LEU A 15 4.999 4.592 2.600 1.00 0.00 N ATOM 100 CA LEU A 15 4.313 4.542 1.311 1.00 0.00 C ATOM 101 C LEU A 15 2.966 5.255 1.397 1.00 0.00 C ATOM 102 O LEU A 15 1.917 4.644 1.182 1.00 0.00 O ATOM 103 CB LEU A 15 4.088 3.085 0.886 1.00 0.00 C ATOM 104 CG LEU A 15 5.351 2.257 1.154 1.00 0.00 C ATOM 105 CD1 LEU A 15 5.019 0.772 1.018 1.00 0.00 C ATOM 106 CD2 LEU A 15 6.436 2.625 0.138 1.00 0.00 C ATOM 0 H LEU A 15 4.471 4.195 3.377 1.00 0.00 H new ATOM 0 HA LEU A 15 4.938 5.043 0.572 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.245 2.664 1.434 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.833 3.042 -0.173 1.00 0.00 H new ATOM 0 HG LEU A 15 5.712 2.465 2.161 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.914 0.180 1.208 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.247 0.504 1.740 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.658 0.571 0.009 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.331 2.035 0.332 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.076 2.418 -0.870 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.674 3.685 0.228 1.00 0.00 H new ATOM 118 N SER A 16 2.999 6.547 1.711 1.00 0.00 N ATOM 119 CA SER A 16 1.771 7.328 1.817 1.00 0.00 C ATOM 120 C SER A 16 0.804 6.948 0.700 1.00 0.00 C ATOM 121 O SER A 16 -0.368 6.665 0.948 1.00 0.00 O ATOM 122 CB SER A 16 2.092 8.821 1.731 1.00 0.00 C ATOM 123 OG SER A 16 0.971 9.514 1.202 1.00 0.00 O ATOM 0 H SER A 16 3.854 7.071 1.895 1.00 0.00 H new ATOM 0 HA SER A 16 1.305 7.114 2.779 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.340 9.209 2.719 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.965 8.981 1.098 1.00 0.00 H new ATOM 0 HG SER A 16 1.174 10.471 1.147 1.00 0.00 H new ATOM 129 N LYS A 17 1.312 6.931 -0.527 1.00 0.00 N ATOM 130 CA LYS A 17 0.497 6.570 -1.679 1.00 0.00 C ATOM 131 C LYS A 17 1.398 6.262 -2.871 1.00 0.00 C ATOM 132 O LYS A 17 2.264 7.061 -3.228 1.00 0.00 O ATOM 133 CB LYS A 17 -0.456 7.721 -2.027 1.00 0.00 C ATOM 134 CG LYS A 17 -1.760 7.165 -2.611 1.00 0.00 C ATOM 135 CD LYS A 17 -1.456 6.336 -3.862 1.00 0.00 C ATOM 136 CE LYS A 17 -2.704 6.257 -4.743 1.00 0.00 C ATOM 137 NZ LYS A 17 -3.841 5.716 -3.946 1.00 0.00 N ATOM 0 H LYS A 17 2.280 7.162 -0.748 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.091 5.685 -1.437 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.670 8.309 -1.135 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.017 8.391 -2.745 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.267 6.548 -1.869 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.435 7.983 -2.861 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.634 6.787 -4.418 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.136 5.334 -3.577 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.954 7.246 -5.128 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.514 5.618 -5.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.585 5.377 -4.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.507 4.927 -3.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.225 6.466 -3.336 1.00 0.00 H new ATOM 151 N TRP A 18 1.187 5.100 -3.481 1.00 0.00 N ATOM 152 CA TRP A 18 1.985 4.683 -4.632 1.00 0.00 C ATOM 153 C TRP A 18 1.074 4.425 -5.830 1.00 0.00 C ATOM 154 O TRP A 18 -0.130 4.225 -5.671 1.00 0.00 O ATOM 155 CB TRP A 18 2.751 3.394 -4.291 1.00 0.00 C ATOM 156 CG TRP A 18 4.120 3.708 -3.765 1.00 0.00 C ATOM 157 CD1 TRP A 18 4.437 4.744 -2.952 1.00 0.00 C ATOM 158 CD2 TRP A 18 5.363 2.982 -3.995 1.00 0.00 C ATOM 159 NE1 TRP A 18 5.791 4.702 -2.675 1.00 0.00 N ATOM 160 CE2 TRP A 18 6.405 3.633 -3.296 1.00 0.00 C ATOM 161 CE3 TRP A 18 5.682 1.831 -4.738 1.00 0.00 C ATOM 162 CZ2 TRP A 18 7.719 3.160 -3.333 1.00 0.00 C ATOM 163 CZ3 TRP A 18 6.999 1.353 -4.778 1.00 0.00 C ATOM 164 CH2 TRP A 18 8.017 2.016 -4.077 1.00 0.00 C ATOM 0 H TRP A 18 0.471 4.430 -3.199 1.00 0.00 H new ATOM 0 HA TRP A 18 2.692 5.475 -4.879 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.195 2.821 -3.549 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.833 2.769 -5.180 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.744 5.484 -2.580 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.276 5.378 -2.085 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.907 1.312 -5.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.498 3.675 -2.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.231 0.468 -5.352 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.030 1.643 -4.112 1.00 0.00 H new ATOM 175 N LYS A 19 1.655 4.418 -7.025 1.00 0.00 N ATOM 176 CA LYS A 19 0.883 4.172 -8.239 1.00 0.00 C ATOM 177 C LYS A 19 0.949 2.694 -8.616 1.00 0.00 C ATOM 178 O LYS A 19 1.853 1.974 -8.188 1.00 0.00 O ATOM 179 CB LYS A 19 1.422 5.024 -9.392 1.00 0.00 C ATOM 180 CG LYS A 19 1.420 6.506 -8.992 1.00 0.00 C ATOM 181 CD LYS A 19 2.787 6.893 -8.426 1.00 0.00 C ATOM 182 CE LYS A 19 2.780 8.373 -8.038 1.00 0.00 C ATOM 183 NZ LYS A 19 4.158 8.791 -7.653 1.00 0.00 N ATOM 0 H LYS A 19 2.650 4.578 -7.179 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.155 4.445 -8.050 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.434 4.708 -9.647 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.809 4.878 -10.281 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.186 7.125 -9.858 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.644 6.690 -8.250 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.019 6.279 -7.555 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.565 6.704 -9.166 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.425 8.977 -8.873 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.093 8.540 -7.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.155 9.797 -7.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.480 8.222 -6.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.802 8.646 -8.457 1.00 0.00 H new ATOM 197 N TYR A 20 -0.013 2.245 -9.414 1.00 0.00 N ATOM 198 CA TYR A 20 -0.051 0.850 -9.836 1.00 0.00 C ATOM 199 C TYR A 20 1.194 0.504 -10.653 1.00 0.00 C ATOM 200 O TYR A 20 1.745 -0.593 -10.533 1.00 0.00 O ATOM 201 CB TYR A 20 -1.306 0.595 -10.677 1.00 0.00 C ATOM 202 CG TYR A 20 -1.570 1.790 -11.559 1.00 0.00 C ATOM 203 CD1 TYR A 20 -0.939 1.897 -12.803 1.00 0.00 C ATOM 204 CD2 TYR A 20 -2.449 2.794 -11.131 1.00 0.00 C ATOM 205 CE1 TYR A 20 -1.186 3.007 -13.620 1.00 0.00 C ATOM 206 CE2 TYR A 20 -2.696 3.904 -11.947 1.00 0.00 C ATOM 207 CZ TYR A 20 -2.064 4.010 -13.193 1.00 0.00 C ATOM 208 OH TYR A 20 -2.306 5.103 -13.999 1.00 0.00 O ATOM 0 H TYR A 20 -0.771 2.821 -9.779 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.075 0.219 -8.948 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.173 -0.299 -11.287 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.162 0.413 -10.027 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.261 1.124 -13.133 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.936 2.711 -10.171 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.699 3.089 -14.580 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.373 4.678 -11.617 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.940 5.704 -13.554 1.00 0.00 H new ATOM 218 N ALA A 21 1.625 1.445 -11.484 1.00 0.00 N ATOM 219 CA ALA A 21 2.800 1.236 -12.326 1.00 0.00 C ATOM 220 C ALA A 21 4.032 0.912 -11.485 1.00 0.00 C ATOM 221 O ALA A 21 4.613 -0.165 -11.612 1.00 0.00 O ATOM 222 CB ALA A 21 3.068 2.489 -13.161 1.00 0.00 C ATOM 0 H ALA A 21 1.182 2.357 -11.594 1.00 0.00 H new ATOM 0 HA ALA A 21 2.599 0.389 -12.982 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.945 2.328 -13.787 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.204 2.697 -13.793 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.245 3.336 -12.499 1.00 0.00 H new ATOM 228 N GLU A 22 4.434 1.852 -10.633 1.00 0.00 N ATOM 229 CA GLU A 22 5.608 1.650 -9.793 1.00 0.00 C ATOM 230 C GLU A 22 5.419 0.445 -8.876 1.00 0.00 C ATOM 231 O GLU A 22 6.366 -0.298 -8.613 1.00 0.00 O ATOM 232 CB GLU A 22 5.876 2.899 -8.950 1.00 0.00 C ATOM 233 CG GLU A 22 4.689 3.161 -8.025 1.00 0.00 C ATOM 234 CD GLU A 22 4.864 4.505 -7.325 1.00 0.00 C ATOM 235 OE1 GLU A 22 5.412 5.404 -7.940 1.00 0.00 O ATOM 236 OE2 GLU A 22 4.446 4.613 -6.186 1.00 0.00 O ATOM 0 H GLU A 22 3.969 2.751 -10.508 1.00 0.00 H new ATOM 0 HA GLU A 22 6.462 1.463 -10.444 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.784 2.765 -8.363 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.040 3.759 -9.599 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.762 3.158 -8.598 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.610 2.364 -7.286 1.00 0.00 H new ATOM 243 N LEU A 23 4.197 0.251 -8.391 1.00 0.00 N ATOM 244 CA LEU A 23 3.914 -0.874 -7.507 1.00 0.00 C ATOM 245 C LEU A 23 4.339 -2.182 -8.167 1.00 0.00 C ATOM 246 O LEU A 23 5.131 -2.943 -7.610 1.00 0.00 O ATOM 247 CB LEU A 23 2.411 -0.923 -7.189 1.00 0.00 C ATOM 248 CG LEU A 23 2.137 -0.303 -5.812 1.00 0.00 C ATOM 249 CD1 LEU A 23 0.677 0.149 -5.734 1.00 0.00 C ATOM 250 CD2 LEU A 23 2.403 -1.342 -4.718 1.00 0.00 C ATOM 0 H LEU A 23 3.396 0.850 -8.592 1.00 0.00 H new ATOM 0 HA LEU A 23 4.476 -0.743 -6.582 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.853 -0.385 -7.955 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.062 -1.956 -7.206 1.00 0.00 H new ATOM 0 HG LEU A 23 2.793 0.555 -5.668 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.484 0.589 -4.756 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.484 0.890 -6.510 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.022 -0.710 -5.881 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.208 -0.900 -3.741 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.748 -2.201 -4.865 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.443 -1.666 -4.769 1.00 0.00 H new ATOM 262 N ARG A 24 3.809 -2.437 -9.359 1.00 0.00 N ATOM 263 CA ARG A 24 4.138 -3.659 -10.085 1.00 0.00 C ATOM 264 C ARG A 24 5.629 -3.717 -10.398 1.00 0.00 C ATOM 265 O ARG A 24 6.294 -4.718 -10.130 1.00 0.00 O ATOM 266 CB ARG A 24 3.339 -3.723 -11.387 1.00 0.00 C ATOM 267 CG ARG A 24 3.426 -5.136 -11.971 1.00 0.00 C ATOM 268 CD ARG A 24 2.557 -5.223 -13.226 1.00 0.00 C ATOM 269 NE ARG A 24 2.598 -6.574 -13.775 1.00 0.00 N ATOM 270 CZ ARG A 24 2.167 -6.830 -15.005 1.00 0.00 C ATOM 271 NH1 ARG A 24 1.695 -5.865 -15.745 1.00 0.00 N ATOM 272 NH2 ARG A 24 2.215 -8.048 -15.473 1.00 0.00 N ATOM 0 H ARG A 24 3.155 -1.819 -9.840 1.00 0.00 H new ATOM 0 HA ARG A 24 3.880 -4.511 -9.456 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.298 -3.459 -11.201 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.729 -2.998 -12.101 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.461 -5.377 -12.215 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.093 -5.867 -11.234 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.529 -4.952 -12.985 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.909 -4.509 -13.971 1.00 0.00 H new ATOM 0 HE ARG A 24 2.964 -7.336 -13.204 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.657 -4.914 -15.379 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.364 -6.062 -16.690 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.583 -8.803 -14.894 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.884 -8.245 -16.418 1.00 0.00 H new ATOM 286 N ASP A 25 6.151 -2.640 -10.973 1.00 0.00 N ATOM 287 CA ASP A 25 7.563 -2.589 -11.324 1.00 0.00 C ATOM 288 C ASP A 25 8.437 -2.862 -10.105 1.00 0.00 C ATOM 289 O ASP A 25 9.297 -3.742 -10.131 1.00 0.00 O ATOM 290 CB ASP A 25 7.907 -1.216 -11.903 1.00 0.00 C ATOM 291 CG ASP A 25 9.261 -1.269 -12.599 1.00 0.00 C ATOM 292 OD1 ASP A 25 9.352 -1.921 -13.627 1.00 0.00 O ATOM 293 OD2 ASP A 25 10.189 -0.656 -12.096 1.00 0.00 O ATOM 0 H ASP A 25 5.623 -1.798 -11.204 1.00 0.00 H new ATOM 0 HA ASP A 25 7.756 -3.360 -12.070 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.137 -0.907 -12.610 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.927 -0.471 -11.107 1.00 0.00 H new ATOM 298 N THR A 26 8.219 -2.100 -9.040 1.00 0.00 N ATOM 299 CA THR A 26 9.005 -2.264 -7.823 1.00 0.00 C ATOM 300 C THR A 26 8.889 -3.682 -7.273 1.00 0.00 C ATOM 301 O THR A 26 9.853 -4.221 -6.727 1.00 0.00 O ATOM 302 CB THR A 26 8.541 -1.268 -6.761 1.00 0.00 C ATOM 303 OG1 THR A 26 8.348 0.005 -7.360 1.00 0.00 O ATOM 304 CG2 THR A 26 9.605 -1.165 -5.667 1.00 0.00 C ATOM 0 H THR A 26 7.510 -1.368 -8.994 1.00 0.00 H new ATOM 0 HA THR A 26 10.049 -2.076 -8.074 1.00 0.00 H new ATOM 0 HB THR A 26 7.602 -1.607 -6.324 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.398 0.129 -7.566 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.278 -0.455 -4.907 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.753 -2.143 -5.210 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.543 -0.823 -6.103 1.00 0.00 H new ATOM 312 N ILE A 27 7.710 -4.286 -7.407 1.00 0.00 N ATOM 313 CA ILE A 27 7.508 -5.641 -6.899 1.00 0.00 C ATOM 314 C ILE A 27 8.124 -6.673 -7.842 1.00 0.00 C ATOM 315 O ILE A 27 8.416 -7.797 -7.438 1.00 0.00 O ATOM 316 CB ILE A 27 6.003 -5.914 -6.698 1.00 0.00 C ATOM 317 CG1 ILE A 27 5.779 -6.567 -5.328 1.00 0.00 C ATOM 318 CG2 ILE A 27 5.467 -6.843 -7.796 1.00 0.00 C ATOM 319 CD1 ILE A 27 4.318 -7.006 -5.194 1.00 0.00 C ATOM 0 H ILE A 27 6.894 -3.868 -7.854 1.00 0.00 H new ATOM 0 HA ILE A 27 8.009 -5.727 -5.935 1.00 0.00 H new ATOM 0 HB ILE A 27 5.469 -4.965 -6.751 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.439 -7.427 -5.213 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.031 -5.864 -4.534 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.404 -7.022 -7.634 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.612 -6.376 -8.770 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.003 -7.791 -7.764 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.165 -7.469 -4.219 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.667 -6.137 -5.289 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.081 -7.725 -5.978 1.00 0.00 H new ATOM 331 N ASN A 28 8.314 -6.285 -9.104 1.00 0.00 N ATOM 332 CA ASN A 28 8.892 -7.196 -10.092 1.00 0.00 C ATOM 333 C ASN A 28 10.348 -6.831 -10.386 1.00 0.00 C ATOM 334 O ASN A 28 11.025 -7.524 -11.146 1.00 0.00 O ATOM 335 CB ASN A 28 8.059 -7.156 -11.386 1.00 0.00 C ATOM 336 CG ASN A 28 8.804 -6.411 -12.489 1.00 0.00 C ATOM 337 OD1 ASN A 28 9.219 -5.194 -12.274 1.00 0.00 O flip ATOM 338 ND2 ASN A 28 9.011 -6.952 -13.575 1.00 0.00 N flip ATOM 0 H ASN A 28 8.080 -5.359 -9.462 1.00 0.00 H new ATOM 0 HA ASN A 28 8.874 -8.207 -9.685 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.838 -8.172 -11.713 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.103 -6.668 -11.193 1.00 0.00 H new ATOM 0 HD21 ASN A 28 8.685 -7.904 -13.741 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.508 -6.448 -14.309 1.00 0.00 H new ATOM 345 N THR A 29 10.826 -5.747 -9.778 1.00 0.00 N ATOM 346 CA THR A 29 12.209 -5.310 -9.982 1.00 0.00 C ATOM 347 C THR A 29 12.990 -5.387 -8.677 1.00 0.00 C ATOM 348 O THR A 29 14.097 -5.924 -8.636 1.00 0.00 O ATOM 349 CB THR A 29 12.241 -3.870 -10.509 1.00 0.00 C ATOM 350 OG1 THR A 29 11.460 -3.042 -9.660 1.00 0.00 O ATOM 351 CG2 THR A 29 11.680 -3.812 -11.938 1.00 0.00 C ATOM 0 H THR A 29 10.283 -5.159 -9.146 1.00 0.00 H new ATOM 0 HA THR A 29 12.670 -5.972 -10.715 1.00 0.00 H new ATOM 0 HB THR A 29 13.273 -3.519 -10.521 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.595 -3.470 -9.492 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.709 -2.784 -12.299 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.283 -4.443 -12.591 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.650 -4.168 -11.939 1.00 0.00 H new ATOM 359 N SER A 30 12.406 -4.849 -7.612 1.00 0.00 N ATOM 360 CA SER A 30 13.056 -4.862 -6.305 1.00 0.00 C ATOM 361 C SER A 30 12.614 -6.086 -5.509 1.00 0.00 C ATOM 362 O SER A 30 11.665 -6.773 -5.887 1.00 0.00 O ATOM 363 CB SER A 30 12.705 -3.585 -5.539 1.00 0.00 C ATOM 364 OG SER A 30 13.772 -2.654 -5.667 1.00 0.00 O ATOM 0 H SER A 30 11.490 -4.401 -7.626 1.00 0.00 H new ATOM 0 HA SER A 30 14.136 -4.908 -6.447 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.783 -3.155 -5.929 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.530 -3.814 -4.488 1.00 0.00 H new ATOM 0 HG SER A 30 13.551 -1.833 -5.179 1.00 0.00 H new ATOM 370 N CYS A 31 13.305 -6.353 -4.407 1.00 0.00 N ATOM 371 CA CYS A 31 12.968 -7.497 -3.569 1.00 0.00 C ATOM 372 C CYS A 31 13.501 -7.308 -2.153 1.00 0.00 C ATOM 373 O CYS A 31 14.697 -7.104 -1.950 1.00 0.00 O ATOM 374 CB CYS A 31 13.559 -8.775 -4.171 1.00 0.00 C ATOM 375 SG CYS A 31 13.020 -10.204 -3.200 1.00 0.00 S ATOM 0 H CYS A 31 14.095 -5.799 -4.075 1.00 0.00 H new ATOM 0 HA CYS A 31 11.882 -7.580 -3.525 1.00 0.00 H new ATOM 0 HB2 CYS A 31 13.238 -8.884 -5.207 1.00 0.00 H new ATOM 0 HB3 CYS A 31 14.647 -8.717 -4.179 1.00 0.00 H new ATOM 0 HG CYS A 31 13.519 -11.290 -3.712 1.00 0.00 H new ATOM 381 N ASP A 32 12.600 -7.383 -1.180 1.00 0.00 N ATOM 382 CA ASP A 32 12.978 -7.225 0.219 1.00 0.00 C ATOM 383 C ASP A 32 11.777 -7.492 1.120 1.00 0.00 C ATOM 384 O ASP A 32 10.682 -6.990 0.869 1.00 0.00 O ATOM 385 CB ASP A 32 13.511 -5.808 0.470 1.00 0.00 C ATOM 386 CG ASP A 32 14.594 -5.835 1.547 1.00 0.00 C ATOM 387 OD1 ASP A 32 14.452 -6.606 2.483 1.00 0.00 O ATOM 388 OD2 ASP A 32 15.547 -5.084 1.420 1.00 0.00 O ATOM 0 H ASP A 32 11.606 -7.552 -1.334 1.00 0.00 H new ATOM 0 HA ASP A 32 13.764 -7.944 0.450 1.00 0.00 H new ATOM 0 HB2 ASP A 32 13.917 -5.395 -0.454 1.00 0.00 H new ATOM 0 HB3 ASP A 32 12.696 -5.154 0.780 1.00 0.00 H new ATOM 393 N ILE A 33 11.987 -8.285 2.164 1.00 0.00 N ATOM 394 CA ILE A 33 10.910 -8.612 3.093 1.00 0.00 C ATOM 395 C ILE A 33 10.022 -7.394 3.340 1.00 0.00 C ATOM 396 O ILE A 33 8.800 -7.514 3.424 1.00 0.00 O ATOM 397 CB ILE A 33 11.498 -9.096 4.425 1.00 0.00 C ATOM 398 CG1 ILE A 33 12.727 -8.243 4.785 1.00 0.00 C ATOM 399 CG2 ILE A 33 11.914 -10.564 4.298 1.00 0.00 C ATOM 400 CD1 ILE A 33 12.855 -8.138 6.307 1.00 0.00 C ATOM 0 H ILE A 33 12.886 -8.711 2.388 1.00 0.00 H new ATOM 0 HA ILE A 33 10.305 -9.404 2.652 1.00 0.00 H new ATOM 0 HB ILE A 33 10.747 -8.999 5.209 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.628 -8.690 4.365 1.00 0.00 H new ATOM 0 HG13 ILE A 33 12.632 -7.249 4.349 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.332 -10.907 5.245 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.043 -11.168 4.045 1.00 0.00 H new ATOM 0 HG23 ILE A 33 12.664 -10.663 3.513 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.726 -7.533 6.558 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.959 -7.671 6.716 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.971 -9.135 6.732 1.00 0.00 H new ATOM 412 N GLU A 34 10.646 -6.227 3.458 1.00 0.00 N ATOM 413 CA GLU A 34 9.903 -4.996 3.703 1.00 0.00 C ATOM 414 C GLU A 34 9.183 -4.528 2.440 1.00 0.00 C ATOM 415 O GLU A 34 7.981 -4.269 2.463 1.00 0.00 O ATOM 416 CB GLU A 34 10.858 -3.899 4.188 1.00 0.00 C ATOM 417 CG GLU A 34 11.998 -4.526 4.995 1.00 0.00 C ATOM 418 CD GLU A 34 12.593 -3.493 5.950 1.00 0.00 C ATOM 419 OE1 GLU A 34 11.899 -3.100 6.873 1.00 0.00 O ATOM 420 OE2 GLU A 34 13.734 -3.113 5.743 1.00 0.00 O ATOM 0 H GLU A 34 11.657 -6.107 3.389 1.00 0.00 H new ATOM 0 HA GLU A 34 9.156 -5.197 4.470 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.261 -3.352 3.336 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.318 -3.179 4.803 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.627 -5.383 5.558 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.770 -4.897 4.321 1.00 0.00 H new ATOM 427 N LEU A 35 9.925 -4.414 1.343 1.00 0.00 N ATOM 428 CA LEU A 35 9.335 -3.965 0.084 1.00 0.00 C ATOM 429 C LEU A 35 8.126 -4.828 -0.270 1.00 0.00 C ATOM 430 O LEU A 35 7.040 -4.314 -0.538 1.00 0.00 O ATOM 431 CB LEU A 35 10.376 -4.047 -1.047 1.00 0.00 C ATOM 432 CG LEU A 35 10.195 -2.894 -2.054 1.00 0.00 C ATOM 433 CD1 LEU A 35 8.709 -2.687 -2.377 1.00 0.00 C ATOM 434 CD2 LEU A 35 10.773 -1.592 -1.481 1.00 0.00 C ATOM 0 H LEU A 35 10.922 -4.623 1.298 1.00 0.00 H new ATOM 0 HA LEU A 35 9.013 -2.930 0.201 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.380 -4.010 -0.624 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.282 -5.003 -1.563 1.00 0.00 H new ATOM 0 HG LEU A 35 10.727 -3.157 -2.968 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.602 -1.869 -3.089 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.300 -3.600 -2.809 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.168 -2.445 -1.462 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.639 -0.786 -2.202 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.256 -1.341 -0.555 1.00 0.00 H new ATOM 0 HD23 LEU A 35 11.836 -1.724 -1.278 1.00 0.00 H new ATOM 446 N LEU A 36 8.326 -6.142 -0.277 1.00 0.00 N ATOM 447 CA LEU A 36 7.250 -7.070 -0.608 1.00 0.00 C ATOM 448 C LEU A 36 6.139 -7.013 0.437 1.00 0.00 C ATOM 449 O LEU A 36 4.969 -6.839 0.097 1.00 0.00 O ATOM 450 CB LEU A 36 7.798 -8.495 -0.701 1.00 0.00 C ATOM 451 CG LEU A 36 9.054 -8.507 -1.579 1.00 0.00 C ATOM 452 CD1 LEU A 36 9.552 -9.945 -1.733 1.00 0.00 C ATOM 453 CD2 LEU A 36 8.723 -7.929 -2.961 1.00 0.00 C ATOM 0 H LEU A 36 9.218 -6.587 -0.059 1.00 0.00 H new ATOM 0 HA LEU A 36 6.833 -6.777 -1.572 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.035 -8.870 0.295 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.042 -9.159 -1.121 1.00 0.00 H new ATOM 0 HG LEU A 36 9.829 -7.900 -1.111 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.445 -9.956 -2.357 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.790 -10.355 -0.751 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.776 -10.551 -2.200 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.618 -7.939 -3.583 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.947 -8.533 -3.432 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.368 -6.904 -2.851 1.00 0.00 H new ATOM 465 N ALA A 37 6.505 -7.160 1.707 1.00 0.00 N ATOM 466 CA ALA A 37 5.516 -7.122 2.777 1.00 0.00 C ATOM 467 C ALA A 37 4.675 -5.853 2.676 1.00 0.00 C ATOM 468 O ALA A 37 3.447 -5.905 2.720 1.00 0.00 O ATOM 469 CB ALA A 37 6.209 -7.167 4.140 1.00 0.00 C ATOM 0 H ALA A 37 7.466 -7.305 2.017 1.00 0.00 H new ATOM 0 HA ALA A 37 4.866 -7.991 2.675 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.459 -7.138 4.931 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.789 -8.086 4.223 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.874 -6.309 4.239 1.00 0.00 H new ATOM 475 N ALA A 38 5.349 -4.717 2.535 1.00 0.00 N ATOM 476 CA ALA A 38 4.655 -3.440 2.422 1.00 0.00 C ATOM 477 C ALA A 38 3.797 -3.409 1.160 1.00 0.00 C ATOM 478 O ALA A 38 2.635 -3.009 1.199 1.00 0.00 O ATOM 479 CB ALA A 38 5.668 -2.295 2.391 1.00 0.00 C ATOM 0 H ALA A 38 6.366 -4.654 2.496 1.00 0.00 H new ATOM 0 HA ALA A 38 4.006 -3.320 3.289 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.141 -1.345 2.306 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.255 -2.304 3.309 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.331 -2.419 1.535 1.00 0.00 H new ATOM 485 N CYS A 39 4.379 -3.836 0.043 1.00 0.00 N ATOM 486 CA CYS A 39 3.650 -3.853 -1.222 1.00 0.00 C ATOM 487 C CYS A 39 2.340 -4.618 -1.064 1.00 0.00 C ATOM 488 O CYS A 39 1.272 -4.125 -1.431 1.00 0.00 O ATOM 489 CB CYS A 39 4.499 -4.514 -2.311 1.00 0.00 C ATOM 490 SG CYS A 39 3.767 -4.174 -3.930 1.00 0.00 S ATOM 0 H CYS A 39 5.341 -4.171 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 39 3.432 -2.825 -1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.520 -4.133 -2.274 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.554 -5.590 -2.143 1.00 0.00 H new ATOM 0 HG CYS A 39 4.704 -4.137 -4.831 1.00 0.00 H new ATOM 496 N ARG A 40 2.429 -5.823 -0.512 1.00 0.00 N ATOM 497 CA ARG A 40 1.245 -6.648 -0.306 1.00 0.00 C ATOM 498 C ARG A 40 0.237 -5.916 0.571 1.00 0.00 C ATOM 499 O ARG A 40 -0.951 -5.855 0.251 1.00 0.00 O ATOM 500 CB ARG A 40 1.637 -7.971 0.357 1.00 0.00 C ATOM 501 CG ARG A 40 0.394 -8.847 0.523 1.00 0.00 C ATOM 502 CD ARG A 40 0.817 -10.278 0.857 1.00 0.00 C ATOM 503 NE ARG A 40 -0.350 -11.084 1.195 1.00 0.00 N ATOM 504 CZ ARG A 40 -1.177 -11.527 0.254 1.00 0.00 C ATOM 505 NH1 ARG A 40 -0.949 -11.244 -1.000 1.00 0.00 N ATOM 506 NH2 ARG A 40 -2.216 -12.244 0.583 1.00 0.00 N ATOM 0 H ARG A 40 3.303 -6.248 -0.201 1.00 0.00 H new ATOM 0 HA ARG A 40 0.790 -6.852 -1.276 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.381 -8.488 -0.250 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.094 -7.782 1.328 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.240 -8.450 1.316 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.196 -8.836 -0.393 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.338 -10.718 0.007 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.518 -10.272 1.692 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.535 -11.312 2.172 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.137 -10.683 -1.257 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.583 -11.584 -1.723 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -2.394 -12.465 1.563 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -2.851 -12.584 -0.140 1.00 0.00 H new ATOM 520 N GLU A 41 0.719 -5.358 1.677 1.00 0.00 N ATOM 521 CA GLU A 41 -0.150 -4.627 2.591 1.00 0.00 C ATOM 522 C GLU A 41 -0.898 -3.525 1.848 1.00 0.00 C ATOM 523 O GLU A 41 -2.079 -3.281 2.100 1.00 0.00 O ATOM 524 CB GLU A 41 0.678 -4.013 3.722 1.00 0.00 C ATOM 525 CG GLU A 41 1.138 -5.117 4.677 1.00 0.00 C ATOM 526 CD GLU A 41 -0.034 -5.594 5.528 1.00 0.00 C ATOM 527 OE1 GLU A 41 -0.259 -5.007 6.573 1.00 0.00 O ATOM 528 OE2 GLU A 41 -0.691 -6.537 5.120 1.00 0.00 O ATOM 0 H GLU A 41 1.698 -5.397 1.960 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.875 -5.324 3.011 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.542 -3.490 3.312 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.085 -3.275 4.262 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.549 -5.952 4.109 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.936 -4.744 5.319 1.00 0.00 H new ATOM 535 N GLU A 42 -0.200 -2.859 0.933 1.00 0.00 N ATOM 536 CA GLU A 42 -0.808 -1.784 0.157 1.00 0.00 C ATOM 537 C GLU A 42 -1.910 -2.331 -0.744 1.00 0.00 C ATOM 538 O GLU A 42 -3.011 -1.784 -0.794 1.00 0.00 O ATOM 539 CB GLU A 42 0.254 -1.089 -0.697 1.00 0.00 C ATOM 540 CG GLU A 42 1.201 -0.299 0.209 1.00 0.00 C ATOM 541 CD GLU A 42 0.481 0.918 0.780 1.00 0.00 C ATOM 542 OE1 GLU A 42 -0.352 1.471 0.082 1.00 0.00 O ATOM 543 OE2 GLU A 42 0.773 1.279 1.909 1.00 0.00 O ATOM 0 H GLU A 42 0.779 -3.043 0.712 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.244 -1.064 0.850 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.814 -1.827 -1.271 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.222 -0.421 -1.415 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.557 -0.935 1.020 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.078 0.018 -0.356 1.00 0.00 H new ATOM 550 N PHE A 43 -1.608 -3.413 -1.453 1.00 0.00 N ATOM 551 CA PHE A 43 -2.586 -4.023 -2.348 1.00 0.00 C ATOM 552 C PHE A 43 -3.851 -4.389 -1.575 1.00 0.00 C ATOM 553 O PHE A 43 -4.955 -3.998 -1.950 1.00 0.00 O ATOM 554 CB PHE A 43 -1.989 -5.281 -2.998 1.00 0.00 C ATOM 555 CG PHE A 43 -1.722 -5.024 -4.465 1.00 0.00 C ATOM 556 CD1 PHE A 43 -0.833 -4.013 -4.847 1.00 0.00 C ATOM 557 CD2 PHE A 43 -2.363 -5.798 -5.442 1.00 0.00 C ATOM 558 CE1 PHE A 43 -0.586 -3.773 -6.204 1.00 0.00 C ATOM 559 CE2 PHE A 43 -2.115 -5.559 -6.799 1.00 0.00 C ATOM 560 CZ PHE A 43 -1.227 -4.546 -7.180 1.00 0.00 C ATOM 0 H PHE A 43 -0.703 -3.883 -1.427 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.844 -3.306 -3.128 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.063 -5.557 -2.494 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -2.676 -6.120 -2.886 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -0.337 -3.418 -4.095 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -3.048 -6.579 -5.148 1.00 0.00 H new ATOM 0 HE1 PHE A 43 0.099 -2.992 -6.498 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.609 -6.156 -7.552 1.00 0.00 H new ATOM 0 HZ PHE A 43 -1.036 -4.361 -8.227 1.00 0.00 H new ATOM 570 N HIS A 44 -3.680 -5.138 -0.491 1.00 0.00 N ATOM 571 CA HIS A 44 -4.814 -5.549 0.328 1.00 0.00 C ATOM 572 C HIS A 44 -5.594 -4.329 0.807 1.00 0.00 C ATOM 573 O HIS A 44 -6.824 -4.314 0.774 1.00 0.00 O ATOM 574 CB HIS A 44 -4.325 -6.352 1.535 1.00 0.00 C ATOM 575 CG HIS A 44 -5.503 -6.958 2.244 1.00 0.00 C ATOM 576 ND1 HIS A 44 -5.940 -8.248 1.981 1.00 0.00 N ATOM 577 CD2 HIS A 44 -6.348 -6.468 3.209 1.00 0.00 C ATOM 578 CE1 HIS A 44 -7.002 -8.486 2.772 1.00 0.00 C ATOM 579 NE2 HIS A 44 -7.293 -7.433 3.540 1.00 0.00 N ATOM 0 H HIS A 44 -2.774 -5.471 -0.161 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.471 -6.173 -0.278 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.640 -7.135 1.211 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.771 -5.705 2.215 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -6.288 -5.482 3.645 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.552 -9.415 2.784 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -8.047 -7.354 4.223 1.00 0.00 H new ATOM 587 N ARG A 45 -4.868 -3.306 1.247 1.00 0.00 N ATOM 588 CA ARG A 45 -5.503 -2.085 1.728 1.00 0.00 C ATOM 589 C ARG A 45 -6.265 -1.399 0.600 1.00 0.00 C ATOM 590 O ARG A 45 -7.443 -1.068 0.745 1.00 0.00 O ATOM 591 CB ARG A 45 -4.444 -1.130 2.286 1.00 0.00 C ATOM 592 CG ARG A 45 -5.122 -0.060 3.145 1.00 0.00 C ATOM 593 CD ARG A 45 -4.062 0.885 3.714 1.00 0.00 C ATOM 594 NE ARG A 45 -3.581 1.788 2.673 1.00 0.00 N ATOM 595 CZ ARG A 45 -4.330 2.797 2.240 1.00 0.00 C ATOM 596 NH1 ARG A 45 -5.518 2.991 2.743 1.00 0.00 N ATOM 597 NH2 ARG A 45 -3.878 3.591 1.308 1.00 0.00 N ATOM 0 H ARG A 45 -3.849 -3.298 1.280 1.00 0.00 H new ATOM 0 HA ARG A 45 -6.206 -2.350 2.518 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -3.718 -1.683 2.882 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.895 -0.661 1.469 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.840 0.500 2.547 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.679 -0.529 3.956 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.482 1.460 4.539 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.230 0.309 4.119 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.655 1.642 2.271 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -5.872 2.368 3.469 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -6.092 3.765 2.410 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.951 3.437 0.912 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -4.452 4.366 0.975 1.00 0.00 H new ATOM 611 N ARG A 46 -5.588 -1.190 -0.525 1.00 0.00 N ATOM 612 CA ARG A 46 -6.214 -0.543 -1.673 1.00 0.00 C ATOM 613 C ARG A 46 -7.555 -1.197 -1.989 1.00 0.00 C ATOM 614 O ARG A 46 -8.576 -0.520 -2.102 1.00 0.00 O ATOM 615 CB ARG A 46 -5.296 -0.640 -2.894 1.00 0.00 C ATOM 616 CG ARG A 46 -5.767 0.345 -3.967 1.00 0.00 C ATOM 617 CD ARG A 46 -5.058 0.038 -5.287 1.00 0.00 C ATOM 618 NE ARG A 46 -5.594 -1.184 -5.876 1.00 0.00 N ATOM 619 CZ ARG A 46 -5.530 -1.404 -7.186 1.00 0.00 C ATOM 620 NH1 ARG A 46 -4.980 -0.518 -7.971 1.00 0.00 N ATOM 621 NH2 ARG A 46 -6.019 -2.505 -7.687 1.00 0.00 N ATOM 0 H ARG A 46 -4.614 -1.457 -0.666 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.382 0.506 -1.429 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.268 -0.418 -2.608 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.305 -1.656 -3.289 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.847 0.270 -4.096 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.553 1.368 -3.656 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.186 0.870 -5.979 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.987 -0.072 -5.116 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.026 -1.883 -5.272 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.599 0.344 -7.580 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.931 -0.687 -8.976 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.450 -3.197 -7.074 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.970 -2.674 -8.692 1.00 0.00 H new ATOM 635 N LEU A 47 -7.545 -2.519 -2.125 1.00 0.00 N ATOM 636 CA LEU A 47 -8.770 -3.254 -2.425 1.00 0.00 C ATOM 637 C LEU A 47 -9.766 -3.114 -1.276 1.00 0.00 C ATOM 638 O LEU A 47 -10.975 -3.043 -1.493 1.00 0.00 O ATOM 639 CB LEU A 47 -8.447 -4.736 -2.657 1.00 0.00 C ATOM 640 CG LEU A 47 -8.150 -4.977 -4.141 1.00 0.00 C ATOM 641 CD1 LEU A 47 -6.937 -4.145 -4.565 1.00 0.00 C ATOM 642 CD2 LEU A 47 -7.850 -6.461 -4.365 1.00 0.00 C ATOM 0 H LEU A 47 -6.711 -3.099 -2.033 1.00 0.00 H new ATOM 0 HA LEU A 47 -9.215 -2.839 -3.329 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.589 -5.029 -2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -9.287 -5.355 -2.340 1.00 0.00 H new ATOM 0 HG LEU A 47 -9.016 -4.684 -4.735 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -6.728 -4.318 -5.621 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -7.147 -3.087 -4.406 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -6.071 -4.436 -3.971 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.639 -6.634 -5.420 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -6.985 -6.751 -3.769 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -8.713 -7.056 -4.066 1.00 0.00 H new ATOM 654 N LYS A 48 -9.246 -3.073 -0.052 1.00 0.00 N ATOM 655 CA LYS A 48 -10.098 -2.939 1.124 1.00 0.00 C ATOM 656 C LYS A 48 -10.978 -1.698 1.012 1.00 0.00 C ATOM 657 O LYS A 48 -12.197 -1.776 1.159 1.00 0.00 O ATOM 658 CB LYS A 48 -9.236 -2.846 2.388 1.00 0.00 C ATOM 659 CG LYS A 48 -10.091 -3.156 3.625 1.00 0.00 C ATOM 660 CD LYS A 48 -10.093 -4.664 3.891 1.00 0.00 C ATOM 661 CE LYS A 48 -10.900 -4.960 5.157 1.00 0.00 C ATOM 662 NZ LYS A 48 -11.115 -6.430 5.277 1.00 0.00 N ATOM 0 H LYS A 48 -8.248 -3.130 0.150 1.00 0.00 H new ATOM 0 HA LYS A 48 -10.739 -3.819 1.186 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -8.404 -3.548 2.324 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -8.805 -1.848 2.473 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -9.698 -2.625 4.492 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -11.111 -2.803 3.471 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -10.524 -5.193 3.041 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -9.071 -5.025 4.006 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -10.371 -4.586 6.034 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -11.859 -4.443 5.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -11.663 -6.632 6.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -11.637 -6.774 4.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -10.195 -6.912 5.332 1.00 0.00 H new ATOM 676 N VAL A 49 -10.352 -0.556 0.749 1.00 0.00 N ATOM 677 CA VAL A 49 -11.093 0.694 0.619 1.00 0.00 C ATOM 678 C VAL A 49 -11.897 0.710 -0.676 1.00 0.00 C ATOM 679 O VAL A 49 -12.974 1.302 -0.742 1.00 0.00 O ATOM 680 CB VAL A 49 -10.128 1.882 0.641 1.00 0.00 C ATOM 681 CG1 VAL A 49 -9.469 1.979 2.018 1.00 0.00 C ATOM 682 CG2 VAL A 49 -9.050 1.686 -0.426 1.00 0.00 C ATOM 0 H VAL A 49 -9.344 -0.469 0.623 1.00 0.00 H new ATOM 0 HA VAL A 49 -11.782 0.773 1.460 1.00 0.00 H new ATOM 0 HB VAL A 49 -10.679 2.800 0.436 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.782 2.825 2.034 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -10.236 2.120 2.779 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -8.919 1.061 2.224 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.363 2.532 -0.409 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -8.499 0.768 -0.222 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.518 1.618 -1.408 1.00 0.00 H new ATOM 692 N TYR A 50 -11.368 0.053 -1.703 1.00 0.00 N ATOM 693 CA TYR A 50 -12.049 -0.002 -2.991 1.00 0.00 C ATOM 694 C TYR A 50 -13.438 -0.610 -2.836 1.00 0.00 C ATOM 695 O TYR A 50 -14.411 -0.117 -3.406 1.00 0.00 O ATOM 696 CB TYR A 50 -11.231 -0.838 -3.978 1.00 0.00 C ATOM 697 CG TYR A 50 -11.769 -0.639 -5.376 1.00 0.00 C ATOM 698 CD1 TYR A 50 -11.327 0.442 -6.148 1.00 0.00 C ATOM 699 CD2 TYR A 50 -12.707 -1.537 -5.898 1.00 0.00 C ATOM 700 CE1 TYR A 50 -11.826 0.625 -7.444 1.00 0.00 C ATOM 701 CE2 TYR A 50 -13.205 -1.353 -7.194 1.00 0.00 C ATOM 702 CZ TYR A 50 -12.765 -0.272 -7.966 1.00 0.00 C ATOM 703 OH TYR A 50 -13.256 -0.092 -9.244 1.00 0.00 O ATOM 0 H TYR A 50 -10.478 -0.444 -1.670 1.00 0.00 H new ATOM 0 HA TYR A 50 -12.150 1.014 -3.372 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -10.182 -0.546 -3.936 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -11.279 -1.892 -3.705 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -10.602 1.134 -5.745 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -13.047 -2.371 -5.302 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -11.486 1.459 -8.041 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -13.929 -2.046 -7.598 1.00 0.00 H new ATOM 0 HH TYR A 50 -13.897 -0.803 -9.451 1.00 0.00 H new ATOM 713 N HIS A 51 -13.523 -1.687 -2.059 1.00 0.00 N ATOM 714 CA HIS A 51 -14.798 -2.358 -1.833 1.00 0.00 C ATOM 715 C HIS A 51 -15.514 -1.765 -0.622 1.00 0.00 C ATOM 716 O HIS A 51 -16.737 -1.846 -0.513 1.00 0.00 O ATOM 717 CB HIS A 51 -14.567 -3.855 -1.607 1.00 0.00 C ATOM 718 CG HIS A 51 -14.144 -4.498 -2.900 1.00 0.00 C ATOM 719 ND1 HIS A 51 -15.055 -4.852 -3.881 1.00 0.00 N ATOM 720 CD2 HIS A 51 -12.912 -4.856 -3.385 1.00 0.00 C ATOM 721 CE1 HIS A 51 -14.364 -5.396 -4.900 1.00 0.00 C ATOM 722 NE2 HIS A 51 -13.053 -5.424 -4.648 1.00 0.00 N ATOM 0 H HIS A 51 -12.729 -2.111 -1.579 1.00 0.00 H new ATOM 0 HA HIS A 51 -15.422 -2.213 -2.715 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -13.801 -4.005 -0.846 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -15.479 -4.323 -1.237 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.975 -4.718 -2.866 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -14.815 -5.765 -5.810 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -12.314 -5.784 -5.251 1.00 0.00 H new ATOM 730 N ALA A 52 -14.742 -1.172 0.285 1.00 0.00 N ATOM 731 CA ALA A 52 -15.314 -0.569 1.488 1.00 0.00 C ATOM 732 C ALA A 52 -15.489 0.936 1.306 1.00 0.00 C ATOM 733 O ALA A 52 -15.865 1.643 2.240 1.00 0.00 O ATOM 734 CB ALA A 52 -14.402 -0.836 2.686 1.00 0.00 C ATOM 0 H ALA A 52 -13.727 -1.096 0.212 1.00 0.00 H new ATOM 0 HA ALA A 52 -16.292 -1.016 1.666 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -14.833 -0.384 3.579 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -14.302 -1.911 2.835 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -13.419 -0.403 2.499 1.00 0.00 H new ATOM 740 N TRP A 53 -15.215 1.419 0.098 1.00 0.00 N ATOM 741 CA TRP A 53 -15.347 2.841 -0.193 1.00 0.00 C ATOM 742 C TRP A 53 -16.812 3.263 -0.121 1.00 0.00 C ATOM 743 O TRP A 53 -17.130 4.452 -0.184 1.00 0.00 O ATOM 744 CB TRP A 53 -14.770 3.135 -1.588 1.00 0.00 C ATOM 745 CG TRP A 53 -15.513 4.267 -2.227 1.00 0.00 C ATOM 746 CD1 TRP A 53 -16.711 4.155 -2.843 1.00 0.00 C ATOM 747 CD2 TRP A 53 -15.130 5.669 -2.327 1.00 0.00 C ATOM 748 NE1 TRP A 53 -17.090 5.399 -3.314 1.00 0.00 N ATOM 749 CE2 TRP A 53 -16.147 6.365 -3.020 1.00 0.00 C ATOM 750 CE3 TRP A 53 -14.009 6.397 -1.888 1.00 0.00 C ATOM 751 CZ2 TRP A 53 -16.057 7.735 -3.270 1.00 0.00 C ATOM 752 CZ3 TRP A 53 -13.916 7.777 -2.136 1.00 0.00 C ATOM 753 CH2 TRP A 53 -14.938 8.444 -2.825 1.00 0.00 C ATOM 0 H TRP A 53 -14.903 0.851 -0.689 1.00 0.00 H new ATOM 0 HA TRP A 53 -14.791 3.413 0.550 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -13.712 3.385 -1.507 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -14.840 2.245 -2.214 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -17.279 3.243 -2.950 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -17.959 5.581 -3.817 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -13.215 5.892 -1.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -16.846 8.244 -3.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -13.052 8.327 -1.794 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -14.861 9.505 -3.012 1.00 0.00 H new ATOM 764 N LYS A 54 -17.702 2.285 0.011 1.00 0.00 N ATOM 765 CA LYS A 54 -19.130 2.568 0.090 1.00 0.00 C ATOM 766 C LYS A 54 -19.473 3.214 1.431 1.00 0.00 C ATOM 767 O LYS A 54 -19.841 4.389 1.488 1.00 0.00 O ATOM 768 CB LYS A 54 -19.936 1.272 -0.088 1.00 0.00 C ATOM 769 CG LYS A 54 -19.083 0.071 0.338 1.00 0.00 C ATOM 770 CD LYS A 54 -19.989 -1.136 0.619 1.00 0.00 C ATOM 771 CE LYS A 54 -20.460 -1.103 2.077 1.00 0.00 C ATOM 772 NZ LYS A 54 -19.367 -1.593 2.962 1.00 0.00 N ATOM 0 H LYS A 54 -17.462 1.295 0.065 1.00 0.00 H new ATOM 0 HA LYS A 54 -19.390 3.262 -0.709 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -20.847 1.314 0.509 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -20.242 1.162 -1.128 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -18.367 -0.175 -0.446 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -18.507 0.320 1.229 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -20.849 -1.121 -0.051 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -19.448 -2.062 0.423 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -20.742 -0.088 2.357 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -21.347 -1.725 2.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -19.698 -2.422 3.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -18.545 -1.859 2.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -19.094 -0.840 3.626 1.00 0.00 H new ATOM 786 N SER A 55 -19.355 2.441 2.506 1.00 0.00 N ATOM 787 CA SER A 55 -19.656 2.951 3.839 1.00 0.00 C ATOM 788 C SER A 55 -18.473 3.735 4.397 1.00 0.00 C ATOM 789 O SER A 55 -17.657 3.196 5.144 1.00 0.00 O ATOM 790 CB SER A 55 -19.989 1.790 4.777 1.00 0.00 C ATOM 791 OG SER A 55 -18.926 0.846 4.751 1.00 0.00 O ATOM 0 H SER A 55 -19.055 1.466 2.481 1.00 0.00 H new ATOM 0 HA SER A 55 -20.514 3.619 3.766 1.00 0.00 H new ATOM 0 HB2 SER A 55 -20.139 2.159 5.792 1.00 0.00 H new ATOM 0 HB3 SER A 55 -20.921 1.315 4.470 1.00 0.00 H new ATOM 0 HG SER A 55 -18.081 1.299 4.957 1.00 0.00 H new ATOM 797 N LYS A 56 -18.388 5.010 4.030 1.00 0.00 N ATOM 798 CA LYS A 56 -17.300 5.861 4.502 1.00 0.00 C ATOM 799 C LYS A 56 -17.651 6.472 5.855 1.00 0.00 C ATOM 800 O LYS A 56 -18.777 6.918 6.072 1.00 0.00 O ATOM 801 CB LYS A 56 -17.032 6.977 3.486 1.00 0.00 C ATOM 802 CG LYS A 56 -15.638 7.575 3.724 1.00 0.00 C ATOM 803 CD LYS A 56 -14.584 6.779 2.941 1.00 0.00 C ATOM 804 CE LYS A 56 -14.749 7.017 1.434 1.00 0.00 C ATOM 805 NZ LYS A 56 -13.409 7.001 0.783 1.00 0.00 N ATOM 0 H LYS A 56 -19.054 5.474 3.412 1.00 0.00 H new ATOM 0 HA LYS A 56 -16.404 5.250 4.613 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -17.100 6.582 2.472 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -17.791 7.754 3.577 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -15.623 8.619 3.412 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -15.403 7.557 4.788 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -13.584 7.078 3.256 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -14.683 5.716 3.161 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -15.386 6.246 1.000 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -15.241 7.974 1.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -13.524 7.043 -0.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -12.857 7.822 1.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -12.909 6.126 1.040 1.00 0.00 H new ATOM 819 N ASN A 57 -16.680 6.485 6.763 1.00 0.00 N ATOM 820 CA ASN A 57 -16.899 7.040 8.095 1.00 0.00 C ATOM 821 C ASN A 57 -16.770 8.561 8.074 1.00 0.00 C ATOM 822 O ASN A 57 -16.808 9.209 9.119 1.00 0.00 O ATOM 823 CB ASN A 57 -15.885 6.453 9.077 1.00 0.00 C ATOM 824 CG ASN A 57 -16.193 4.981 9.328 1.00 0.00 C ATOM 825 OD1 ASN A 57 -17.351 4.569 9.258 1.00 0.00 O ATOM 826 ND2 ASN A 57 -15.222 4.160 9.619 1.00 0.00 N ATOM 0 H ASN A 57 -15.741 6.121 6.603 1.00 0.00 H new ATOM 0 HA ASN A 57 -17.908 6.779 8.414 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -14.876 6.559 8.677 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -15.915 7.005 10.017 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -15.421 3.174 9.789 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -14.263 4.504 9.676 1.00 0.00 H new ATOM 833 N LYS A 58 -16.616 9.123 6.880 1.00 0.00 N ATOM 834 CA LYS A 58 -16.483 10.569 6.741 1.00 0.00 C ATOM 835 C LYS A 58 -17.836 11.251 6.923 1.00 0.00 C ATOM 836 O LYS A 58 -18.137 12.242 6.259 1.00 0.00 O ATOM 837 CB LYS A 58 -15.918 10.914 5.360 1.00 0.00 C ATOM 838 CG LYS A 58 -14.452 10.469 5.271 1.00 0.00 C ATOM 839 CD LYS A 58 -13.532 11.577 5.802 1.00 0.00 C ATOM 840 CE LYS A 58 -13.196 12.556 4.673 1.00 0.00 C ATOM 841 NZ LYS A 58 -12.266 11.902 3.710 1.00 0.00 N ATOM 0 H LYS A 58 -16.580 8.605 6.002 1.00 0.00 H new ATOM 0 HA LYS A 58 -15.800 10.927 7.512 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -16.504 10.422 4.584 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -15.993 11.987 5.184 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -14.305 9.556 5.848 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -14.196 10.237 4.237 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -14.019 12.106 6.621 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -12.617 11.142 6.203 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -14.108 12.865 4.162 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -12.739 13.457 5.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -11.703 12.628 3.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -11.631 11.258 4.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -12.814 11.363 3.010 1.00 0.00 H new ATOM 855 N LYS A 59 -18.649 10.709 7.827 1.00 0.00 N ATOM 856 CA LYS A 59 -19.970 11.272 8.090 1.00 0.00 C ATOM 857 C LYS A 59 -20.374 11.030 9.541 1.00 0.00 C ATOM 858 O LYS A 59 -19.547 10.657 10.372 1.00 0.00 O ATOM 859 CB LYS A 59 -21.002 10.637 7.158 1.00 0.00 C ATOM 860 CG LYS A 59 -20.620 10.918 5.703 1.00 0.00 C ATOM 861 CD LYS A 59 -21.795 10.566 4.789 1.00 0.00 C ATOM 862 CE LYS A 59 -21.320 10.538 3.334 1.00 0.00 C ATOM 863 NZ LYS A 59 -22.435 10.087 2.455 1.00 0.00 N ATOM 0 H LYS A 59 -18.418 9.887 8.385 1.00 0.00 H new ATOM 0 HA LYS A 59 -19.931 12.346 7.909 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -21.050 9.562 7.331 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -21.993 11.039 7.369 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -20.354 11.968 5.582 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -19.743 10.333 5.427 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -22.208 9.596 5.067 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -22.594 11.298 4.908 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -20.983 11.529 3.031 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -20.468 9.866 3.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -22.112 10.068 1.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -22.737 9.133 2.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -23.236 10.745 2.545 1.00 0.00 H new ATOM 877 N ARG A 60 -21.652 11.245 9.836 1.00 0.00 N ATOM 878 CA ARG A 60 -22.155 11.046 11.191 1.00 0.00 C ATOM 879 C ARG A 60 -21.927 9.606 11.639 1.00 0.00 C ATOM 880 O ARG A 60 -20.802 9.286 11.986 1.00 0.00 O ATOM 881 CB ARG A 60 -23.652 11.372 11.244 1.00 0.00 C ATOM 882 CG ARG A 60 -23.847 12.889 11.295 1.00 0.00 C ATOM 883 CD ARG A 60 -23.199 13.532 10.067 1.00 0.00 C ATOM 884 NE ARG A 60 -23.702 14.889 9.885 1.00 0.00 N ATOM 885 CZ ARG A 60 -24.940 15.111 9.456 1.00 0.00 C ATOM 886 NH1 ARG A 60 -25.728 14.106 9.188 1.00 0.00 N ATOM 887 NH2 ARG A 60 -25.367 16.334 9.303 1.00 0.00 N ATOM 888 OXT ARG A 60 -22.881 8.846 11.632 1.00 0.00 O ATOM 0 H ARG A 60 -22.353 11.554 9.162 1.00 0.00 H new ATOM 0 HA ARG A 60 -21.615 11.712 11.863 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -24.155 10.960 10.369 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -24.105 10.908 12.120 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -24.910 13.128 11.325 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -23.404 13.292 12.206 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -22.116 13.551 10.186 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -23.412 12.935 9.180 1.00 0.00 H new ATOM 0 HE ARG A 60 -23.093 15.681 10.091 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -25.394 13.150 9.308 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -26.678 14.277 8.859 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -24.751 17.119 9.513 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -26.317 16.505 8.974 1.00 0.00 H new TER 902 ARG A 60