USER MOD reduce.3.24.130724 H: found=0, std=0, add=406, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 406 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 24 ASN : amide:sc= -3.19 K(o=-3.6,f=-15!) USER MOD Set 1.2: A 31 GLN : amide:sc= -0.458 X(o=-3.6,f=-3.3) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -5:sc= -0.39 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= -1.12 USER MOD Single : A 26 LYS NZ :NH3+ -164:sc=-0.00769 (180deg=-0.144) USER MOD Single : A 32 THR OG1 : rot 83:sc= 0.298 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -1.47 K(o=-1.5,f=-5.6!) USER MOD Single : A 44 ASN : amide:sc= -2.52 K(o=-2.5,f=-4.8!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= -0.473 USER MOD Single : A 54 THR OG1 : rot 80:sc= 0.328 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.320 -13.405 0.372 1.00 0.00 N ATOM 2 CA ARG A 1 -7.369 -11.957 0.037 1.00 0.00 C ATOM 3 C ARG A 1 -8.205 -11.184 1.056 1.00 0.00 C ATOM 4 O ARG A 1 -9.427 -11.327 1.102 1.00 0.00 O ATOM 5 CB ARG A 1 -7.965 -11.803 -1.361 1.00 0.00 C ATOM 6 CG ARG A 1 -8.115 -10.357 -1.805 1.00 0.00 C ATOM 7 CD ARG A 1 -8.755 -10.252 -3.182 1.00 0.00 C ATOM 8 NE ARG A 1 -8.256 -11.274 -4.102 1.00 0.00 N ATOM 9 CZ ARG A 1 -8.797 -12.484 -4.235 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.854 -12.834 -3.512 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.277 -13.349 -5.096 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.746 -13.906 -0.336 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.895 -13.529 1.313 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.285 -13.794 0.374 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.359 -11.547 0.063 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.333 -12.330 -2.076 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -8.943 -12.284 -1.385 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.722 -9.815 -1.080 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -7.136 -9.878 -1.822 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -9.837 -10.348 -3.087 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.558 -9.264 -3.598 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.445 -11.046 -4.677 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -10.259 -12.174 -2.848 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.261 -13.763 -3.621 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -7.465 -13.087 -5.654 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.690 -14.276 -5.200 1.00 0.00 H new ATOM 27 N PRO A 2 -7.556 -10.354 1.895 1.00 0.00 N ATOM 28 CA PRO A 2 -8.259 -9.566 2.909 1.00 0.00 C ATOM 29 C PRO A 2 -9.223 -8.559 2.279 1.00 0.00 C ATOM 30 O PRO A 2 -8.868 -7.839 1.347 1.00 0.00 O ATOM 31 CB PRO A 2 -7.139 -8.852 3.678 1.00 0.00 C ATOM 32 CG PRO A 2 -5.860 -9.498 3.253 1.00 0.00 C ATOM 33 CD PRO A 2 -6.103 -10.126 1.918 1.00 0.00 C ATOM 0 HA PRO A 2 -8.878 -10.191 3.553 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.130 -7.786 3.451 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.284 -8.948 4.754 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.059 -8.761 3.191 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.548 -10.248 3.980 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.788 -9.472 1.105 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.550 -11.059 1.809 1.00 0.00 H new ATOM 41 N ASP A 3 -10.456 -8.544 2.777 1.00 0.00 N ATOM 42 CA ASP A 3 -11.501 -7.660 2.258 1.00 0.00 C ATOM 43 C ASP A 3 -11.056 -6.200 2.155 1.00 0.00 C ATOM 44 O ASP A 3 -11.231 -5.572 1.114 1.00 0.00 O ATOM 45 CB ASP A 3 -12.749 -7.752 3.137 1.00 0.00 C ATOM 46 CG ASP A 3 -13.296 -9.164 3.219 1.00 0.00 C ATOM 47 OD1 ASP A 3 -12.554 -10.063 3.666 1.00 0.00 O ATOM 48 OD2 ASP A 3 -14.467 -9.370 2.835 1.00 0.00 O ATOM 0 H ASP A 3 -10.760 -9.140 3.547 1.00 0.00 H new ATOM 0 HA ASP A 3 -11.722 -8.001 1.247 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -12.510 -7.399 4.140 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -13.519 -7.090 2.741 1.00 0.00 H new ATOM 53 N PHE A 4 -10.518 -5.649 3.239 1.00 0.00 N ATOM 54 CA PHE A 4 -10.097 -4.245 3.246 1.00 0.00 C ATOM 55 C PHE A 4 -9.188 -3.910 2.061 1.00 0.00 C ATOM 56 O PHE A 4 -9.111 -2.759 1.638 1.00 0.00 O ATOM 57 CB PHE A 4 -9.388 -3.884 4.553 1.00 0.00 C ATOM 58 CG PHE A 4 -8.453 -4.941 5.064 1.00 0.00 C ATOM 59 CD1 PHE A 4 -8.915 -5.957 5.881 1.00 0.00 C ATOM 60 CD2 PHE A 4 -7.110 -4.908 4.733 1.00 0.00 C ATOM 61 CE1 PHE A 4 -8.055 -6.925 6.355 1.00 0.00 C ATOM 62 CE2 PHE A 4 -6.245 -5.873 5.206 1.00 0.00 C ATOM 63 CZ PHE A 4 -6.718 -6.883 6.017 1.00 0.00 C ATOM 0 H PHE A 4 -10.363 -6.144 4.117 1.00 0.00 H new ATOM 0 HA PHE A 4 -11.006 -3.651 3.157 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -8.827 -2.961 4.405 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -10.140 -3.681 5.316 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -9.960 -5.992 6.150 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.735 -4.119 4.098 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -8.428 -7.715 6.990 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.199 -5.837 4.941 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.043 -7.640 6.387 1.00 0.00 H new ATOM 73 N CYS A 5 -8.521 -4.919 1.518 1.00 0.00 N ATOM 74 CA CYS A 5 -7.635 -4.722 0.375 1.00 0.00 C ATOM 75 C CYS A 5 -8.406 -4.165 -0.813 1.00 0.00 C ATOM 76 O CYS A 5 -7.827 -3.592 -1.735 1.00 0.00 O ATOM 77 CB CYS A 5 -6.970 -6.036 -0.012 1.00 0.00 C ATOM 78 SG CYS A 5 -6.012 -6.805 1.330 1.00 0.00 S ATOM 0 H CYS A 5 -8.575 -5.882 1.849 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.866 -4.004 0.661 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.737 -6.736 -0.344 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -6.310 -5.861 -0.861 1.00 0.00 H new ATOM 83 N LEU A 6 -9.718 -4.340 -0.781 1.00 0.00 N ATOM 84 CA LEU A 6 -10.582 -3.861 -1.853 1.00 0.00 C ATOM 85 C LEU A 6 -10.925 -2.382 -1.669 1.00 0.00 C ATOM 86 O LEU A 6 -11.468 -1.748 -2.573 1.00 0.00 O ATOM 87 CB LEU A 6 -11.872 -4.685 -1.904 1.00 0.00 C ATOM 88 CG LEU A 6 -11.692 -6.200 -1.768 1.00 0.00 C ATOM 89 CD1 LEU A 6 -13.037 -6.880 -1.564 1.00 0.00 C ATOM 90 CD2 LEU A 6 -10.988 -6.762 -2.993 1.00 0.00 C ATOM 0 H LEU A 6 -10.211 -4.812 -0.022 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.041 -3.976 -2.792 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -12.533 -4.342 -1.108 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -12.377 -4.480 -2.848 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.072 -6.398 -0.894 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -12.890 -7.956 -1.469 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -13.505 -6.496 -0.657 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -13.681 -6.676 -2.419 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.868 -7.840 -2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -11.583 -6.554 -3.882 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.008 -6.296 -3.095 1.00 0.00 H new ATOM 102 N GLU A 7 -10.611 -1.836 -0.494 1.00 0.00 N ATOM 103 CA GLU A 7 -10.894 -0.431 -0.208 1.00 0.00 C ATOM 104 C GLU A 7 -9.956 0.489 -0.988 1.00 0.00 C ATOM 105 O GLU A 7 -8.738 0.432 -0.817 1.00 0.00 O ATOM 106 CB GLU A 7 -10.760 -0.141 1.289 1.00 0.00 C ATOM 107 CG GLU A 7 -11.595 -1.054 2.169 1.00 0.00 C ATOM 108 CD GLU A 7 -11.693 -0.556 3.599 1.00 0.00 C ATOM 109 OE1 GLU A 7 -10.825 0.244 4.011 1.00 0.00 O ATOM 110 OE2 GLU A 7 -12.634 -0.968 4.309 1.00 0.00 O ATOM 0 H GLU A 7 -10.163 -2.342 0.270 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.920 -0.236 -0.520 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.712 -0.235 1.575 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -11.050 0.893 1.476 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.597 -1.141 1.749 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.160 -2.054 2.165 1.00 0.00 H new ATOM 117 N PRO A 8 -10.511 1.362 -1.849 1.00 0.00 N ATOM 118 CA PRO A 8 -9.721 2.297 -2.641 1.00 0.00 C ATOM 119 C PRO A 8 -9.476 3.610 -1.901 1.00 0.00 C ATOM 120 O PRO A 8 -10.283 4.016 -1.064 1.00 0.00 O ATOM 121 CB PRO A 8 -10.609 2.525 -3.859 1.00 0.00 C ATOM 122 CG PRO A 8 -12.004 2.421 -3.332 1.00 0.00 C ATOM 123 CD PRO A 8 -11.953 1.515 -2.120 1.00 0.00 C ATOM 0 HA PRO A 8 -8.727 1.917 -2.877 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.426 3.502 -4.306 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.421 1.780 -4.632 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -12.389 3.405 -3.062 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.673 2.014 -4.090 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.474 1.956 -1.270 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.426 0.553 -2.320 1.00 0.00 H new ATOM 131 N PRO A 9 -8.357 4.295 -2.195 1.00 0.00 N ATOM 132 CA PRO A 9 -8.025 5.566 -1.549 1.00 0.00 C ATOM 133 C PRO A 9 -8.869 6.719 -2.075 1.00 0.00 C ATOM 134 O PRO A 9 -9.809 6.513 -2.843 1.00 0.00 O ATOM 135 CB PRO A 9 -6.555 5.769 -1.913 1.00 0.00 C ATOM 136 CG PRO A 9 -6.394 5.071 -3.219 1.00 0.00 C ATOM 137 CD PRO A 9 -7.330 3.892 -3.181 1.00 0.00 C ATOM 0 HA PRO A 9 -8.214 5.543 -0.476 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.309 6.828 -1.996 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.896 5.347 -1.154 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.637 5.735 -4.048 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.364 4.746 -3.363 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.769 3.697 -4.160 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.815 2.981 -2.875 1.00 0.00 H new ATOM 145 N TYR A 10 -8.524 7.932 -1.662 1.00 0.00 N ATOM 146 CA TYR A 10 -9.244 9.120 -2.091 1.00 0.00 C ATOM 147 C TYR A 10 -8.336 10.346 -2.075 1.00 0.00 C ATOM 148 O TYR A 10 -7.327 10.375 -1.371 1.00 0.00 O ATOM 149 CB TYR A 10 -10.456 9.345 -1.190 1.00 0.00 C ATOM 150 CG TYR A 10 -10.117 9.756 0.229 1.00 0.00 C ATOM 151 CD1 TYR A 10 -9.284 8.974 1.022 1.00 0.00 C ATOM 152 CD2 TYR A 10 -10.642 10.920 0.778 1.00 0.00 C ATOM 153 CE1 TYR A 10 -8.986 9.340 2.322 1.00 0.00 C ATOM 154 CE2 TYR A 10 -10.346 11.294 2.077 1.00 0.00 C ATOM 155 CZ TYR A 10 -9.520 10.500 2.844 1.00 0.00 C ATOM 156 OH TYR A 10 -9.225 10.868 4.137 1.00 0.00 O ATOM 0 H TYR A 10 -7.747 8.117 -1.028 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.583 8.967 -3.115 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -11.087 10.114 -1.636 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -11.045 8.428 -1.158 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.863 8.066 0.616 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.292 11.543 0.181 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.339 8.721 2.925 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -10.760 12.203 2.488 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.701 10.160 4.567 1.00 0.00 H new ATOM 166 N ALA A 11 -8.697 11.351 -2.865 1.00 0.00 N ATOM 167 CA ALA A 11 -7.914 12.573 -2.947 1.00 0.00 C ATOM 168 C ALA A 11 -8.583 13.703 -2.176 1.00 0.00 C ATOM 169 O ALA A 11 -9.170 14.611 -2.765 1.00 0.00 O ATOM 170 CB ALA A 11 -7.702 12.971 -4.400 1.00 0.00 C ATOM 0 H ALA A 11 -9.528 11.341 -3.457 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.942 12.384 -2.492 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -7.114 13.888 -4.444 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.172 12.174 -4.922 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -8.668 13.136 -4.877 1.00 0.00 H new ATOM 176 N GLY A 12 -8.490 13.641 -0.852 1.00 0.00 N ATOM 177 CA GLY A 12 -9.090 14.665 -0.019 1.00 0.00 C ATOM 178 C GLY A 12 -8.157 15.828 0.232 1.00 0.00 C ATOM 179 O GLY A 12 -7.154 15.993 -0.462 1.00 0.00 O ATOM 0 H GLY A 12 -8.010 12.900 -0.342 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.000 15.030 -0.496 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.384 14.227 0.935 1.00 0.00 H new ATOM 183 N ALA A 13 -8.496 16.641 1.222 1.00 0.00 N ATOM 184 CA ALA A 13 -7.707 17.797 1.568 1.00 0.00 C ATOM 185 C ALA A 13 -6.499 17.417 2.418 1.00 0.00 C ATOM 186 O ALA A 13 -6.503 17.607 3.635 1.00 0.00 O ATOM 187 CB ALA A 13 -8.564 18.827 2.288 1.00 0.00 C ATOM 0 H ALA A 13 -9.325 16.512 1.802 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.334 18.235 0.642 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.954 19.694 2.543 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.382 19.137 1.638 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -8.970 18.389 3.200 1.00 0.00 H new ATOM 193 N CYS A 14 -5.466 16.882 1.771 1.00 0.00 N ATOM 194 CA CYS A 14 -4.243 16.475 2.464 1.00 0.00 C ATOM 195 C CYS A 14 -3.073 16.418 1.488 1.00 0.00 C ATOM 196 O CYS A 14 -3.070 15.622 0.549 1.00 0.00 O ATOM 197 CB CYS A 14 -4.409 15.104 3.131 1.00 0.00 C ATOM 198 SG CYS A 14 -6.054 14.794 3.862 1.00 0.00 S ATOM 0 H CYS A 14 -5.451 16.719 0.764 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.042 17.218 3.236 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.205 14.330 2.391 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.656 15.004 3.913 1.00 0.00 H new ATOM 203 N ARG A 15 -2.081 17.272 1.718 1.00 0.00 N ATOM 204 CA ARG A 15 -0.899 17.335 0.856 1.00 0.00 C ATOM 205 C ARG A 15 0.175 16.336 1.279 1.00 0.00 C ATOM 206 O ARG A 15 1.353 16.516 0.970 1.00 0.00 O ATOM 207 CB ARG A 15 -0.317 18.750 0.860 1.00 0.00 C ATOM 208 CG ARG A 15 -1.360 19.838 0.658 1.00 0.00 C ATOM 209 CD ARG A 15 -0.740 21.224 0.742 1.00 0.00 C ATOM 210 NE ARG A 15 -0.152 21.639 -0.529 1.00 0.00 N ATOM 211 CZ ARG A 15 -0.855 22.128 -1.548 1.00 0.00 C ATOM 212 NH1 ARG A 15 -2.172 22.264 -1.451 1.00 0.00 N ATOM 213 NH2 ARG A 15 -0.240 22.483 -2.668 1.00 0.00 N ATOM 0 H ARG A 15 -2.069 17.933 2.495 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.220 17.071 -0.152 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.195 18.921 1.807 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.434 18.827 0.073 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.838 19.710 -0.313 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.140 19.741 1.413 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.502 21.944 1.041 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.027 21.231 1.516 1.00 0.00 H new ATOM 0 HE ARG A 15 0.858 21.549 -0.642 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.651 21.993 -0.592 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.705 22.639 -2.235 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.772 22.381 -2.749 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.779 22.858 -3.449 1.00 0.00 H new ATOM 227 N ALA A 16 -0.231 15.284 1.975 1.00 0.00 N ATOM 228 CA ALA A 16 0.707 14.263 2.425 1.00 0.00 C ATOM 229 C ALA A 16 1.115 13.351 1.273 1.00 0.00 C ATOM 230 O ALA A 16 0.292 12.999 0.427 1.00 0.00 O ATOM 231 CB ALA A 16 0.099 13.449 3.557 1.00 0.00 C ATOM 0 H ALA A 16 -1.201 15.114 2.240 1.00 0.00 H new ATOM 0 HA ALA A 16 1.603 14.763 2.794 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.811 12.690 3.883 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.137 14.108 4.393 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.813 12.965 3.208 1.00 0.00 H new ATOM 237 N ALA A 17 2.384 12.958 1.250 1.00 0.00 N ATOM 238 CA ALA A 17 2.889 12.080 0.216 1.00 0.00 C ATOM 239 C ALA A 17 4.181 11.405 0.648 1.00 0.00 C ATOM 240 O ALA A 17 5.119 11.258 -0.136 1.00 0.00 O ATOM 241 CB ALA A 17 3.075 12.834 -1.092 1.00 0.00 C ATOM 0 H ALA A 17 3.080 13.238 1.941 1.00 0.00 H new ATOM 0 HA ALA A 17 2.148 11.298 0.051 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.455 12.153 -1.854 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.118 13.242 -1.416 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.786 13.647 -0.945 1.00 0.00 H new ATOM 247 N ALA A 18 4.207 10.991 1.903 1.00 0.00 N ATOM 248 CA ALA A 18 5.366 10.317 2.472 1.00 0.00 C ATOM 249 C ALA A 18 5.073 9.865 3.897 1.00 0.00 C ATOM 250 O ALA A 18 5.461 10.532 4.857 1.00 0.00 O ATOM 251 CB ALA A 18 6.580 11.234 2.440 1.00 0.00 C ATOM 0 H ALA A 18 3.431 11.111 2.555 1.00 0.00 H new ATOM 0 HA ALA A 18 5.585 9.434 1.871 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.438 10.716 2.869 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.800 11.510 1.409 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.372 12.133 3.020 1.00 0.00 H new ATOM 257 N ALA A 19 4.379 8.740 4.037 1.00 0.00 N ATOM 258 CA ALA A 19 4.038 8.234 5.360 1.00 0.00 C ATOM 259 C ALA A 19 3.613 6.769 5.325 1.00 0.00 C ATOM 260 O ALA A 19 4.172 5.941 6.045 1.00 0.00 O ATOM 261 CB ALA A 19 2.939 9.086 5.976 1.00 0.00 C ATOM 0 H ALA A 19 4.046 8.168 3.261 1.00 0.00 H new ATOM 0 HA ALA A 19 4.936 8.296 5.975 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.691 8.700 6.965 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.284 10.116 6.064 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.054 9.053 5.341 1.00 0.00 H new ATOM 267 N ARG A 20 2.613 6.451 4.504 1.00 0.00 N ATOM 268 CA ARG A 20 2.116 5.079 4.411 1.00 0.00 C ATOM 269 C ARG A 20 1.792 4.685 2.971 1.00 0.00 C ATOM 270 O ARG A 20 2.012 5.453 2.034 1.00 0.00 O ATOM 271 CB ARG A 20 0.872 4.913 5.288 1.00 0.00 C ATOM 272 CG ARG A 20 1.115 5.237 6.756 1.00 0.00 C ATOM 273 CD ARG A 20 0.871 4.034 7.649 1.00 0.00 C ATOM 274 NE ARG A 20 -0.497 3.995 8.159 1.00 0.00 N ATOM 275 CZ ARG A 20 -0.920 4.708 9.201 1.00 0.00 C ATOM 276 NH1 ARG A 20 -0.087 5.519 9.843 1.00 0.00 N ATOM 277 NH2 ARG A 20 -2.181 4.612 9.602 1.00 0.00 N ATOM 0 H ARG A 20 2.135 7.118 3.899 1.00 0.00 H new ATOM 0 HA ARG A 20 2.907 4.418 4.765 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.081 5.559 4.908 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.513 3.887 5.205 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.140 5.584 6.886 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.461 6.054 7.061 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.075 3.121 7.090 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.569 4.057 8.486 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.167 3.386 7.690 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.883 5.599 9.539 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.418 6.062 10.640 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.826 3.992 9.112 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.505 5.158 10.400 1.00 0.00 H new ATOM 291 N TYR A 21 1.276 3.471 2.812 1.00 0.00 N ATOM 292 CA TYR A 21 0.916 2.944 1.496 1.00 0.00 C ATOM 293 C TYR A 21 -0.497 2.368 1.505 1.00 0.00 C ATOM 294 O TYR A 21 -1.144 2.297 2.550 1.00 0.00 O ATOM 295 CB TYR A 21 1.898 1.850 1.072 1.00 0.00 C ATOM 296 CG TYR A 21 3.346 2.284 1.068 1.00 0.00 C ATOM 297 CD1 TYR A 21 4.018 2.549 2.254 1.00 0.00 C ATOM 298 CD2 TYR A 21 4.045 2.412 -0.124 1.00 0.00 C ATOM 299 CE1 TYR A 21 5.347 2.931 2.251 1.00 0.00 C ATOM 300 CE2 TYR A 21 5.372 2.794 -0.137 1.00 0.00 C ATOM 301 CZ TYR A 21 6.019 3.053 1.053 1.00 0.00 C ATOM 302 OH TYR A 21 7.342 3.432 1.046 1.00 0.00 O ATOM 0 H TYR A 21 1.096 2.828 3.583 1.00 0.00 H new ATOM 0 HA TYR A 21 0.959 3.770 0.787 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.788 0.998 1.743 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.631 1.505 0.073 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.494 2.455 3.194 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.542 2.209 -1.058 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.856 3.133 3.182 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.900 2.889 -1.074 1.00 0.00 H new ATOM 0 HH TYR A 21 7.667 3.469 0.122 1.00 0.00 H new ATOM 312 N PHE A 22 -0.960 1.946 0.333 1.00 0.00 N ATOM 313 CA PHE A 22 -2.288 1.351 0.192 1.00 0.00 C ATOM 314 C PHE A 22 -2.277 0.292 -0.891 1.00 0.00 C ATOM 315 O PHE A 22 -1.515 0.380 -1.850 1.00 0.00 O ATOM 316 CB PHE A 22 -3.333 2.402 -0.155 1.00 0.00 C ATOM 317 CG PHE A 22 -2.954 3.249 -1.336 1.00 0.00 C ATOM 318 CD1 PHE A 22 -2.069 4.303 -1.196 1.00 0.00 C ATOM 319 CD2 PHE A 22 -3.473 2.976 -2.590 1.00 0.00 C ATOM 320 CE1 PHE A 22 -1.709 5.070 -2.286 1.00 0.00 C ATOM 321 CE2 PHE A 22 -3.119 3.742 -3.683 1.00 0.00 C ATOM 322 CZ PHE A 22 -2.236 4.790 -3.531 1.00 0.00 C ATOM 0 H PHE A 22 -0.433 2.005 -0.539 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.547 0.900 1.150 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.282 1.907 -0.361 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.491 3.046 0.710 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.655 4.528 -0.224 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.163 2.154 -2.715 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.015 5.889 -2.165 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.533 3.521 -4.656 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.957 5.391 -4.384 1.00 0.00 H new ATOM 332 N TYR A 23 -3.131 -0.703 -0.742 1.00 0.00 N ATOM 333 CA TYR A 23 -3.213 -1.779 -1.727 1.00 0.00 C ATOM 334 C TYR A 23 -4.151 -1.400 -2.864 1.00 0.00 C ATOM 335 O TYR A 23 -5.256 -0.909 -2.637 1.00 0.00 O ATOM 336 CB TYR A 23 -3.674 -3.085 -1.086 1.00 0.00 C ATOM 337 CG TYR A 23 -3.726 -4.241 -2.059 1.00 0.00 C ATOM 338 CD1 TYR A 23 -2.558 -4.833 -2.524 1.00 0.00 C ATOM 339 CD2 TYR A 23 -4.938 -4.734 -2.521 1.00 0.00 C ATOM 340 CE1 TYR A 23 -2.599 -5.885 -3.419 1.00 0.00 C ATOM 341 CE2 TYR A 23 -4.988 -5.786 -3.416 1.00 0.00 C ATOM 342 CZ TYR A 23 -3.816 -6.358 -3.862 1.00 0.00 C ATOM 343 OH TYR A 23 -3.861 -7.406 -4.753 1.00 0.00 O ATOM 0 H TYR A 23 -3.776 -0.794 0.043 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.212 -1.930 -2.130 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.000 -3.338 -0.267 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.663 -2.940 -0.652 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.603 -4.465 -2.180 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.859 -4.288 -2.175 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.682 -6.335 -3.770 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.940 -6.158 -3.764 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.795 -7.617 -4.963 1.00 0.00 H new ATOM 353 N ASN A 24 -3.703 -1.646 -4.082 1.00 0.00 N ATOM 354 CA ASN A 24 -4.492 -1.340 -5.269 1.00 0.00 C ATOM 355 C ASN A 24 -5.077 -2.615 -5.867 1.00 0.00 C ATOM 356 O ASN A 24 -4.439 -3.273 -6.683 1.00 0.00 O ATOM 357 CB ASN A 24 -3.624 -0.615 -6.302 1.00 0.00 C ATOM 358 CG ASN A 24 -4.390 -0.243 -7.551 1.00 0.00 C ATOM 359 OD1 ASN A 24 -5.267 -0.979 -8.000 1.00 0.00 O ATOM 360 ND2 ASN A 24 -4.056 0.904 -8.121 1.00 0.00 N ATOM 0 H ASN A 24 -2.792 -2.059 -4.279 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.317 -0.688 -4.982 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.210 0.288 -5.853 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.782 -1.251 -6.573 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.533 1.210 -8.969 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.322 1.482 -7.712 1.00 0.00 H new ATOM 367 N ALA A 25 -6.295 -2.959 -5.457 1.00 0.00 N ATOM 368 CA ALA A 25 -6.959 -4.159 -5.954 1.00 0.00 C ATOM 369 C ALA A 25 -7.004 -4.176 -7.481 1.00 0.00 C ATOM 370 O ALA A 25 -7.026 -5.240 -8.100 1.00 0.00 O ATOM 371 CB ALA A 25 -8.367 -4.258 -5.382 1.00 0.00 C ATOM 0 H ALA A 25 -6.841 -2.424 -4.782 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.382 -5.023 -5.626 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.851 -5.158 -5.761 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.315 -4.304 -4.294 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.944 -3.383 -5.681 1.00 0.00 H new ATOM 377 N LYS A 26 -7.011 -2.989 -8.080 1.00 0.00 N ATOM 378 CA LYS A 26 -7.052 -2.861 -9.534 1.00 0.00 C ATOM 379 C LYS A 26 -5.663 -3.018 -10.162 1.00 0.00 C ATOM 380 O LYS A 26 -5.522 -2.947 -11.383 1.00 0.00 O ATOM 381 CB LYS A 26 -7.646 -1.502 -9.921 1.00 0.00 C ATOM 382 CG LYS A 26 -8.777 -1.596 -10.934 1.00 0.00 C ATOM 383 CD LYS A 26 -8.491 -0.763 -12.174 1.00 0.00 C ATOM 384 CE LYS A 26 -8.955 0.675 -12.000 1.00 0.00 C ATOM 385 NZ LYS A 26 -10.439 0.790 -12.042 1.00 0.00 N ATOM 0 H LYS A 26 -6.989 -2.100 -7.580 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.682 -3.663 -9.918 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.015 -1.007 -9.022 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.855 -0.873 -10.330 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.923 -2.637 -11.221 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.706 -1.258 -10.475 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.422 -0.778 -12.385 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.992 -1.206 -13.035 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.588 1.062 -11.049 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.521 1.294 -12.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.706 1.784 -12.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.810 0.210 -12.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.839 0.457 -11.142 1.00 0.00 H new ATOM 399 N ALA A 27 -4.639 -3.218 -9.333 1.00 0.00 N ATOM 400 CA ALA A 27 -3.274 -3.368 -9.843 1.00 0.00 C ATOM 401 C ALA A 27 -2.490 -4.460 -9.106 1.00 0.00 C ATOM 402 O ALA A 27 -1.349 -4.753 -9.461 1.00 0.00 O ATOM 403 CB ALA A 27 -2.535 -2.042 -9.752 1.00 0.00 C ATOM 0 H ALA A 27 -4.725 -3.280 -8.318 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.351 -3.675 -10.886 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.521 -2.164 -10.133 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.058 -1.292 -10.345 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.495 -1.718 -8.712 1.00 0.00 H new ATOM 409 N GLY A 28 -3.103 -5.069 -8.093 1.00 0.00 N ATOM 410 CA GLY A 28 -2.453 -6.125 -7.351 1.00 0.00 C ATOM 411 C GLY A 28 -1.260 -5.672 -6.520 1.00 0.00 C ATOM 412 O GLY A 28 -0.676 -6.471 -5.790 1.00 0.00 O ATOM 0 H GLY A 28 -4.046 -4.844 -7.775 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.184 -6.590 -6.690 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.122 -6.892 -8.051 1.00 0.00 H new ATOM 416 N LEU A 29 -0.893 -4.404 -6.630 1.00 0.00 N ATOM 417 CA LEU A 29 0.244 -3.874 -5.880 1.00 0.00 C ATOM 418 C LEU A 29 -0.158 -2.666 -5.038 1.00 0.00 C ATOM 419 O LEU A 29 -1.255 -2.129 -5.187 1.00 0.00 O ATOM 420 CB LEU A 29 1.371 -3.485 -6.839 1.00 0.00 C ATOM 421 CG LEU A 29 2.435 -4.562 -7.062 1.00 0.00 C ATOM 422 CD1 LEU A 29 2.166 -5.317 -8.355 1.00 0.00 C ATOM 423 CD2 LEU A 29 3.825 -3.943 -7.083 1.00 0.00 C ATOM 0 H LEU A 29 -1.361 -3.723 -7.228 1.00 0.00 H new ATOM 0 HA LEU A 29 0.593 -4.656 -5.206 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.933 -3.224 -7.802 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.859 -2.588 -6.457 1.00 0.00 H new ATOM 0 HG LEU A 29 2.387 -5.270 -6.235 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.932 -6.079 -8.498 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.187 -5.793 -8.302 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.186 -4.621 -9.194 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.569 -4.724 -7.243 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.886 -3.213 -7.890 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.017 -3.448 -6.131 1.00 0.00 H new ATOM 435 N CYS A 30 0.744 -2.240 -4.157 1.00 0.00 N ATOM 436 CA CYS A 30 0.483 -1.089 -3.303 1.00 0.00 C ATOM 437 C CYS A 30 1.189 0.150 -3.830 1.00 0.00 C ATOM 438 O CYS A 30 2.073 0.063 -4.684 1.00 0.00 O ATOM 439 CB CYS A 30 0.925 -1.341 -1.861 1.00 0.00 C ATOM 440 SG CYS A 30 0.881 -3.088 -1.339 1.00 0.00 S ATOM 0 H CYS A 30 1.657 -2.673 -4.018 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.595 -0.927 -3.315 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.941 -0.965 -1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.287 -0.761 -1.194 1.00 0.00 H new ATOM 445 N GLN A 31 0.794 1.299 -3.306 1.00 0.00 N ATOM 446 CA GLN A 31 1.380 2.568 -3.711 1.00 0.00 C ATOM 447 C GLN A 31 1.359 3.567 -2.561 1.00 0.00 C ATOM 448 O GLN A 31 0.480 3.517 -1.699 1.00 0.00 O ATOM 449 CB GLN A 31 0.630 3.144 -4.916 1.00 0.00 C ATOM 450 CG GLN A 31 1.189 2.700 -6.258 1.00 0.00 C ATOM 451 CD GLN A 31 0.391 1.567 -6.878 1.00 0.00 C ATOM 452 OE1 GLN A 31 0.953 0.553 -7.295 1.00 0.00 O ATOM 453 NE2 GLN A 31 -0.924 1.736 -6.946 1.00 0.00 N ATOM 0 H GLN A 31 0.066 1.380 -2.596 1.00 0.00 H new ATOM 0 HA GLN A 31 2.417 2.385 -3.993 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.418 2.850 -4.854 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.659 4.232 -4.863 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.199 3.549 -6.942 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.224 2.382 -6.129 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.347 2.592 -6.588 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.511 1.010 -7.356 1.00 0.00 H new ATOM 462 N THR A 32 2.318 4.485 -2.561 1.00 0.00 N ATOM 463 CA THR A 32 2.385 5.510 -1.532 1.00 0.00 C ATOM 464 C THR A 32 1.362 6.606 -1.816 1.00 0.00 C ATOM 465 O THR A 32 1.201 7.035 -2.958 1.00 0.00 O ATOM 466 CB THR A 32 3.806 6.089 -1.439 1.00 0.00 C ATOM 467 OG1 THR A 32 4.278 6.036 -0.106 1.00 0.00 O ATOM 468 CG2 THR A 32 3.925 7.528 -1.908 1.00 0.00 C ATOM 0 H THR A 32 3.058 4.539 -3.261 1.00 0.00 H new ATOM 0 HA THR A 32 2.145 5.059 -0.569 1.00 0.00 H new ATOM 0 HB THR A 32 4.403 5.467 -2.106 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.642 5.145 0.077 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.959 7.859 -1.809 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.620 7.597 -2.952 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.281 8.163 -1.300 1.00 0.00 H new ATOM 476 N PHE A 33 0.680 7.062 -0.770 1.00 0.00 N ATOM 477 CA PHE A 33 -0.329 8.110 -0.909 1.00 0.00 C ATOM 478 C PHE A 33 0.189 9.261 -1.769 1.00 0.00 C ATOM 479 O PHE A 33 1.022 10.050 -1.328 1.00 0.00 O ATOM 480 CB PHE A 33 -0.741 8.628 0.469 1.00 0.00 C ATOM 481 CG PHE A 33 -1.542 7.630 1.254 1.00 0.00 C ATOM 482 CD1 PHE A 33 -0.909 6.673 2.030 1.00 0.00 C ATOM 483 CD2 PHE A 33 -2.926 7.640 1.205 1.00 0.00 C ATOM 484 CE1 PHE A 33 -1.641 5.745 2.744 1.00 0.00 C ATOM 485 CE2 PHE A 33 -3.664 6.715 1.919 1.00 0.00 C ATOM 486 CZ PHE A 33 -3.020 5.766 2.689 1.00 0.00 C ATOM 0 H PHE A 33 0.807 6.723 0.184 1.00 0.00 H new ATOM 0 HA PHE A 33 -1.199 7.680 -1.405 1.00 0.00 H new ATOM 0 HB2 PHE A 33 0.153 8.893 1.034 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.325 9.541 0.349 1.00 0.00 H new ATOM 0 HD1 PHE A 33 0.170 6.652 2.077 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -3.434 8.378 0.602 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -1.135 5.004 3.345 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -4.743 6.734 1.875 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.595 5.042 3.247 1.00 0.00 H new ATOM 496 N ALA A 34 -0.307 9.348 -3.000 1.00 0.00 N ATOM 497 CA ALA A 34 0.108 10.402 -3.915 1.00 0.00 C ATOM 498 C ALA A 34 -0.512 11.738 -3.523 1.00 0.00 C ATOM 499 O ALA A 34 -1.205 11.836 -2.511 1.00 0.00 O ATOM 500 CB ALA A 34 -0.267 10.039 -5.343 1.00 0.00 C ATOM 0 H ALA A 34 -0.996 8.701 -3.385 1.00 0.00 H new ATOM 0 HA ALA A 34 1.192 10.501 -3.853 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.049 10.836 -6.016 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.228 9.109 -5.624 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.347 9.911 -5.414 1.00 0.00 H new ATOM 506 N TYR A 35 -0.267 12.763 -4.337 1.00 0.00 N ATOM 507 CA TYR A 35 -0.800 14.102 -4.079 1.00 0.00 C ATOM 508 C TYR A 35 -2.267 14.043 -3.646 1.00 0.00 C ATOM 509 O TYR A 35 -3.054 13.269 -4.190 1.00 0.00 O ATOM 510 CB TYR A 35 -0.663 14.973 -5.331 1.00 0.00 C ATOM 511 CG TYR A 35 -1.156 14.304 -6.596 1.00 0.00 C ATOM 512 CD1 TYR A 35 -0.314 13.499 -7.352 1.00 0.00 C ATOM 513 CD2 TYR A 35 -2.466 14.473 -7.029 1.00 0.00 C ATOM 514 CE1 TYR A 35 -0.762 12.883 -8.506 1.00 0.00 C ATOM 515 CE2 TYR A 35 -2.921 13.860 -8.180 1.00 0.00 C ATOM 516 CZ TYR A 35 -2.065 13.066 -8.914 1.00 0.00 C ATOM 517 OH TYR A 35 -2.515 12.453 -10.062 1.00 0.00 O ATOM 0 H TYR A 35 0.298 12.693 -5.183 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.222 14.542 -3.266 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.218 15.899 -5.181 1.00 0.00 H new ATOM 0 HB3 TYR A 35 0.384 15.246 -5.460 1.00 0.00 H new ATOM 0 HD1 TYR A 35 0.707 13.352 -7.033 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -3.139 15.094 -6.456 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.094 12.262 -9.084 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -3.942 14.002 -8.503 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.456 12.683 -10.208 1.00 0.00 H new ATOM 527 N GLY A 36 -2.625 14.869 -2.666 1.00 0.00 N ATOM 528 CA GLY A 36 -3.976 14.920 -2.176 1.00 0.00 C ATOM 529 C GLY A 36 -4.501 13.600 -1.618 1.00 0.00 C ATOM 530 O GLY A 36 -5.585 13.566 -1.037 1.00 0.00 O ATOM 0 H GLY A 36 -1.984 15.512 -2.201 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -4.037 15.679 -1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -4.630 15.242 -2.986 1.00 0.00 H new ATOM 534 N ALA A 37 -3.748 12.514 -1.790 1.00 0.00 N ATOM 535 CA ALA A 37 -4.163 11.207 -1.288 1.00 0.00 C ATOM 536 C ALA A 37 -4.069 11.138 0.233 1.00 0.00 C ATOM 537 O ALA A 37 -2.975 11.027 0.787 1.00 0.00 O ATOM 538 CB ALA A 37 -3.320 10.109 -1.917 1.00 0.00 C ATOM 0 H ALA A 37 -2.849 12.514 -2.272 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.207 11.059 -1.566 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.640 9.140 -1.534 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.444 10.130 -3.000 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.271 10.269 -1.669 1.00 0.00 H new ATOM 544 N CYS A 38 -5.212 11.192 0.910 1.00 0.00 N ATOM 545 CA CYS A 38 -5.229 11.123 2.367 1.00 0.00 C ATOM 546 C CYS A 38 -5.296 9.676 2.846 1.00 0.00 C ATOM 547 O CYS A 38 -5.477 8.757 2.049 1.00 0.00 O ATOM 548 CB CYS A 38 -6.402 11.919 2.939 1.00 0.00 C ATOM 549 SG CYS A 38 -5.984 12.853 4.449 1.00 0.00 S ATOM 0 H CYS A 38 -6.131 11.283 0.477 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.300 11.565 2.728 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.763 12.614 2.181 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.221 11.235 3.160 1.00 0.00 H new ATOM 554 N ALA A 39 -5.149 9.485 4.152 1.00 0.00 N ATOM 555 CA ALA A 39 -5.190 8.150 4.745 1.00 0.00 C ATOM 556 C ALA A 39 -6.598 7.568 4.733 1.00 0.00 C ATOM 557 O ALA A 39 -7.579 8.274 4.969 1.00 0.00 O ATOM 558 CB ALA A 39 -4.646 8.187 6.166 1.00 0.00 C ATOM 0 H ALA A 39 -5.000 10.238 4.823 1.00 0.00 H new ATOM 0 HA ALA A 39 -4.560 7.500 4.137 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -4.682 7.186 6.596 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -3.614 8.538 6.152 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -5.251 8.863 6.770 1.00 0.00 H new ATOM 564 N ALA A 40 -6.686 6.268 4.467 1.00 0.00 N ATOM 565 CA ALA A 40 -7.968 5.575 4.432 1.00 0.00 C ATOM 566 C ALA A 40 -8.250 4.876 5.759 1.00 0.00 C ATOM 567 O ALA A 40 -7.406 4.860 6.655 1.00 0.00 O ATOM 568 CB ALA A 40 -7.996 4.572 3.288 1.00 0.00 C ATOM 0 H ALA A 40 -5.881 5.672 4.272 1.00 0.00 H new ATOM 0 HA ALA A 40 -8.750 6.317 4.268 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.959 4.062 3.275 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.848 5.094 2.343 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -7.200 3.840 3.426 1.00 0.00 H new ATOM 574 N LYS A 41 -9.443 4.304 5.879 1.00 0.00 N ATOM 575 CA LYS A 41 -9.843 3.608 7.099 1.00 0.00 C ATOM 576 C LYS A 41 -8.952 2.397 7.374 1.00 0.00 C ATOM 577 O LYS A 41 -8.064 2.449 8.223 1.00 0.00 O ATOM 578 CB LYS A 41 -11.310 3.173 7.008 1.00 0.00 C ATOM 579 CG LYS A 41 -12.197 3.794 8.074 1.00 0.00 C ATOM 580 CD LYS A 41 -13.584 3.172 8.076 1.00 0.00 C ATOM 581 CE LYS A 41 -14.421 3.680 9.238 1.00 0.00 C ATOM 582 NZ LYS A 41 -15.878 3.636 8.934 1.00 0.00 N ATOM 0 H LYS A 41 -10.152 4.308 5.146 1.00 0.00 H new ATOM 0 HA LYS A 41 -9.727 4.304 7.929 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.698 3.438 6.025 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -11.364 2.087 7.090 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -11.737 3.663 9.053 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -12.279 4.867 7.901 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -14.087 3.400 7.137 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -13.497 2.087 8.136 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -14.217 3.078 10.123 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -14.130 4.704 9.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -16.414 3.991 9.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -16.078 4.231 8.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -16.161 2.656 8.733 1.00 0.00 H new ATOM 596 N ARG A 42 -9.214 1.298 6.669 1.00 0.00 N ATOM 597 CA ARG A 42 -8.460 0.063 6.855 1.00 0.00 C ATOM 598 C ARG A 42 -7.238 -0.014 5.941 1.00 0.00 C ATOM 599 O ARG A 42 -6.221 -0.604 6.305 1.00 0.00 O ATOM 600 CB ARG A 42 -9.365 -1.144 6.602 1.00 0.00 C ATOM 601 CG ARG A 42 -10.666 -1.099 7.386 1.00 0.00 C ATOM 602 CD ARG A 42 -10.453 -1.469 8.845 1.00 0.00 C ATOM 603 NE ARG A 42 -10.223 -2.901 9.020 1.00 0.00 N ATOM 604 CZ ARG A 42 -11.193 -3.813 9.018 1.00 0.00 C ATOM 605 NH1 ARG A 42 -12.458 -3.447 8.850 1.00 0.00 N ATOM 606 NH2 ARG A 42 -10.898 -5.095 9.183 1.00 0.00 N ATOM 0 H ARG A 42 -9.946 1.239 5.961 1.00 0.00 H new ATOM 0 HA ARG A 42 -8.103 0.055 7.885 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -9.593 -1.201 5.538 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -8.825 -2.054 6.861 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -11.095 -0.099 7.323 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -11.386 -1.784 6.938 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -9.601 -0.915 9.239 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -11.325 -1.168 9.426 1.00 0.00 H new ATOM 0 HE ARG A 42 -9.263 -3.221 9.151 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -12.691 -2.462 8.721 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -13.197 -4.150 8.849 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -9.928 -5.383 9.312 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -11.641 -5.794 9.181 1.00 0.00 H new ATOM 620 N ASN A 43 -7.359 0.532 4.737 1.00 0.00 N ATOM 621 CA ASN A 43 -6.283 0.474 3.765 1.00 0.00 C ATOM 622 C ASN A 43 -5.162 1.444 4.132 1.00 0.00 C ATOM 623 O ASN A 43 -5.061 2.536 3.573 1.00 0.00 O ATOM 624 CB ASN A 43 -6.840 0.829 2.389 1.00 0.00 C ATOM 625 CG ASN A 43 -6.413 -0.169 1.352 1.00 0.00 C ATOM 626 OD1 ASN A 43 -5.659 0.130 0.426 1.00 0.00 O ATOM 627 ND2 ASN A 43 -6.918 -1.378 1.523 1.00 0.00 N ATOM 0 H ASN A 43 -8.194 1.020 4.413 1.00 0.00 H new ATOM 0 HA ASN A 43 -5.869 -0.534 3.755 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -7.928 0.867 2.434 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -6.498 1.823 2.102 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.688 -2.124 0.867 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -7.538 -1.565 2.311 1.00 0.00 H new ATOM 634 N ASN A 44 -4.324 1.041 5.084 1.00 0.00 N ATOM 635 CA ASN A 44 -3.215 1.879 5.525 1.00 0.00 C ATOM 636 C ASN A 44 -2.107 1.049 6.175 1.00 0.00 C ATOM 637 O ASN A 44 -2.182 0.721 7.358 1.00 0.00 O ATOM 638 CB ASN A 44 -3.717 2.938 6.509 1.00 0.00 C ATOM 639 CG ASN A 44 -4.316 2.329 7.762 1.00 0.00 C ATOM 640 OD1 ASN A 44 -3.631 2.155 8.770 1.00 0.00 O ATOM 641 ND2 ASN A 44 -5.600 1.999 7.704 1.00 0.00 N ATOM 0 H ASN A 44 -4.392 0.143 5.562 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.797 2.368 4.645 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.891 3.592 6.786 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -4.465 3.560 6.018 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.057 1.583 8.516 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -6.130 2.161 6.848 1.00 0.00 H new ATOM 648 N PHE A 45 -1.071 0.721 5.403 1.00 0.00 N ATOM 649 CA PHE A 45 0.047 -0.054 5.921 1.00 0.00 C ATOM 650 C PHE A 45 1.255 0.853 6.137 1.00 0.00 C ATOM 651 O PHE A 45 1.511 1.756 5.339 1.00 0.00 O ATOM 652 CB PHE A 45 0.385 -1.188 4.957 1.00 0.00 C ATOM 653 CG PHE A 45 -0.715 -2.202 4.843 1.00 0.00 C ATOM 654 CD1 PHE A 45 -0.825 -3.232 5.764 1.00 0.00 C ATOM 655 CD2 PHE A 45 -1.650 -2.117 3.821 1.00 0.00 C ATOM 656 CE1 PHE A 45 -1.847 -4.159 5.671 1.00 0.00 C ATOM 657 CE2 PHE A 45 -2.673 -3.043 3.722 1.00 0.00 C ATOM 658 CZ PHE A 45 -2.773 -4.065 4.648 1.00 0.00 C ATOM 0 H PHE A 45 -0.986 0.981 4.420 1.00 0.00 H new ATOM 0 HA PHE A 45 -0.231 -0.489 6.881 1.00 0.00 H new ATOM 0 HB2 PHE A 45 0.592 -0.771 3.971 1.00 0.00 H new ATOM 0 HB3 PHE A 45 1.296 -1.684 5.292 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.104 -3.312 6.564 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.578 -1.320 3.096 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -1.922 -4.956 6.396 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.394 -2.968 2.921 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.572 -4.788 4.573 1.00 0.00 H new ATOM 668 N LYS A 46 1.978 0.626 7.231 1.00 0.00 N ATOM 669 CA LYS A 46 3.146 1.439 7.564 1.00 0.00 C ATOM 670 C LYS A 46 4.217 1.366 6.479 1.00 0.00 C ATOM 671 O LYS A 46 5.104 2.216 6.416 1.00 0.00 O ATOM 672 CB LYS A 46 3.734 0.995 8.904 1.00 0.00 C ATOM 673 CG LYS A 46 4.230 2.149 9.763 1.00 0.00 C ATOM 674 CD LYS A 46 5.749 2.208 9.800 1.00 0.00 C ATOM 675 CE LYS A 46 6.246 2.985 11.008 1.00 0.00 C ATOM 676 NZ LYS A 46 7.575 2.503 11.471 1.00 0.00 N ATOM 0 H LYS A 46 1.776 -0.115 7.903 1.00 0.00 H new ATOM 0 HA LYS A 46 2.814 2.475 7.636 1.00 0.00 H new ATOM 0 HB2 LYS A 46 2.977 0.440 9.458 1.00 0.00 H new ATOM 0 HB3 LYS A 46 4.561 0.309 8.719 1.00 0.00 H new ATOM 0 HG2 LYS A 46 3.838 3.088 9.372 1.00 0.00 H new ATOM 0 HG3 LYS A 46 3.845 2.040 10.777 1.00 0.00 H new ATOM 0 HD2 LYS A 46 6.153 1.196 9.825 1.00 0.00 H new ATOM 0 HD3 LYS A 46 6.119 2.676 8.888 1.00 0.00 H new ATOM 0 HE2 LYS A 46 6.311 4.044 10.757 1.00 0.00 H new ATOM 0 HE3 LYS A 46 5.524 2.894 11.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 7.878 3.059 12.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 7.507 1.499 11.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 8.270 2.613 10.705 1.00 0.00 H new ATOM 690 N SER A 47 4.135 0.351 5.627 1.00 0.00 N ATOM 691 CA SER A 47 5.107 0.185 4.556 1.00 0.00 C ATOM 692 C SER A 47 4.548 -0.683 3.442 1.00 0.00 C ATOM 693 O SER A 47 3.722 -1.563 3.683 1.00 0.00 O ATOM 694 CB SER A 47 6.393 -0.442 5.097 1.00 0.00 C ATOM 695 OG SER A 47 6.189 -0.998 6.384 1.00 0.00 O ATOM 0 H SER A 47 3.409 -0.365 5.657 1.00 0.00 H new ATOM 0 HA SER A 47 5.329 1.172 4.151 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.738 -1.218 4.413 1.00 0.00 H new ATOM 0 HB3 SER A 47 7.177 0.313 5.144 1.00 0.00 H new ATOM 0 HG SER A 47 7.026 -1.393 6.706 1.00 0.00 H new ATOM 701 N ALA A 48 5.018 -0.451 2.221 1.00 0.00 N ATOM 702 CA ALA A 48 4.565 -1.236 1.084 1.00 0.00 C ATOM 703 C ALA A 48 4.836 -2.706 1.340 1.00 0.00 C ATOM 704 O ALA A 48 4.014 -3.563 1.019 1.00 0.00 O ATOM 705 CB ALA A 48 5.238 -0.775 -0.200 1.00 0.00 C ATOM 0 H ALA A 48 5.706 0.268 1.997 1.00 0.00 H new ATOM 0 HA ALA A 48 3.492 -1.091 0.961 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.881 -1.379 -1.035 1.00 0.00 H new ATOM 0 HB2 ALA A 48 4.998 0.273 -0.381 1.00 0.00 H new ATOM 0 HB3 ALA A 48 6.318 -0.888 -0.106 1.00 0.00 H new ATOM 711 N GLU A 49 5.975 -2.989 1.959 1.00 0.00 N ATOM 712 CA GLU A 49 6.318 -4.355 2.302 1.00 0.00 C ATOM 713 C GLU A 49 5.260 -4.880 3.256 1.00 0.00 C ATOM 714 O GLU A 49 4.835 -6.031 3.166 1.00 0.00 O ATOM 715 CB GLU A 49 7.705 -4.423 2.945 1.00 0.00 C ATOM 716 CG GLU A 49 8.196 -5.842 3.183 1.00 0.00 C ATOM 717 CD GLU A 49 9.194 -6.296 2.134 1.00 0.00 C ATOM 718 OE1 GLU A 49 10.058 -5.482 1.745 1.00 0.00 O ATOM 719 OE2 GLU A 49 9.111 -7.465 1.703 1.00 0.00 O ATOM 0 H GLU A 49 6.670 -2.293 2.230 1.00 0.00 H new ATOM 0 HA GLU A 49 6.348 -4.968 1.401 1.00 0.00 H new ATOM 0 HB2 GLU A 49 8.419 -3.903 2.306 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.682 -3.891 3.896 1.00 0.00 H new ATOM 0 HG2 GLU A 49 8.657 -5.903 4.169 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.344 -6.522 3.187 1.00 0.00 H new ATOM 726 N ASP A 50 4.816 -3.998 4.151 1.00 0.00 N ATOM 727 CA ASP A 50 3.776 -4.337 5.109 1.00 0.00 C ATOM 728 C ASP A 50 2.463 -4.608 4.379 1.00 0.00 C ATOM 729 O ASP A 50 1.780 -5.591 4.666 1.00 0.00 O ATOM 730 CB ASP A 50 3.599 -3.211 6.129 1.00 0.00 C ATOM 731 CG ASP A 50 3.391 -3.736 7.536 1.00 0.00 C ATOM 732 OD1 ASP A 50 4.390 -4.114 8.183 1.00 0.00 O ATOM 733 OD2 ASP A 50 2.228 -3.768 7.992 1.00 0.00 O ATOM 0 H ASP A 50 5.164 -3.042 4.229 1.00 0.00 H new ATOM 0 HA ASP A 50 4.073 -5.239 5.645 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.477 -2.566 6.111 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.746 -2.596 5.843 1.00 0.00 H new ATOM 738 N CYS A 51 2.116 -3.739 3.422 1.00 0.00 N ATOM 739 CA CYS A 51 0.889 -3.912 2.655 1.00 0.00 C ATOM 740 C CYS A 51 0.925 -5.237 1.899 1.00 0.00 C ATOM 741 O CYS A 51 0.035 -6.073 2.046 1.00 0.00 O ATOM 742 CB CYS A 51 0.717 -2.741 1.675 1.00 0.00 C ATOM 743 SG CYS A 51 -0.379 -3.081 0.255 1.00 0.00 S ATOM 0 H CYS A 51 2.665 -2.918 3.166 1.00 0.00 H new ATOM 0 HA CYS A 51 0.040 -3.926 3.339 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.324 -1.884 2.222 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.699 -2.455 1.297 1.00 0.00 H new ATOM 748 N LEU A 52 1.968 -5.426 1.099 1.00 0.00 N ATOM 749 CA LEU A 52 2.128 -6.649 0.320 1.00 0.00 C ATOM 750 C LEU A 52 2.037 -7.890 1.207 1.00 0.00 C ATOM 751 O LEU A 52 1.394 -8.872 0.847 1.00 0.00 O ATOM 752 CB LEU A 52 3.469 -6.637 -0.414 1.00 0.00 C ATOM 753 CG LEU A 52 3.592 -5.588 -1.519 1.00 0.00 C ATOM 754 CD1 LEU A 52 4.947 -5.687 -2.202 1.00 0.00 C ATOM 755 CD2 LEU A 52 2.471 -5.748 -2.534 1.00 0.00 C ATOM 0 H LEU A 52 2.718 -4.746 0.972 1.00 0.00 H new ATOM 0 HA LEU A 52 1.317 -6.688 -0.407 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.263 -6.471 0.314 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.637 -7.622 -0.849 1.00 0.00 H new ATOM 0 HG LEU A 52 3.507 -4.601 -1.065 1.00 0.00 H new ATOM 0 HD11 LEU A 52 5.016 -4.932 -2.986 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.737 -5.522 -1.469 1.00 0.00 H new ATOM 0 HD13 LEU A 52 5.061 -6.678 -2.642 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.575 -4.993 -3.313 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.524 -6.741 -2.981 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.509 -5.626 -2.036 1.00 0.00 H new ATOM 767 N ARG A 53 2.681 -7.844 2.365 1.00 0.00 N ATOM 768 CA ARG A 53 2.667 -8.978 3.284 1.00 0.00 C ATOM 769 C ARG A 53 1.242 -9.328 3.708 1.00 0.00 C ATOM 770 O ARG A 53 0.821 -10.481 3.610 1.00 0.00 O ATOM 771 CB ARG A 53 3.516 -8.672 4.522 1.00 0.00 C ATOM 772 CG ARG A 53 4.574 -9.727 4.810 1.00 0.00 C ATOM 773 CD ARG A 53 5.976 -9.214 4.521 1.00 0.00 C ATOM 774 NE ARG A 53 6.809 -9.192 5.721 1.00 0.00 N ATOM 775 CZ ARG A 53 7.424 -10.265 6.218 1.00 0.00 C ATOM 776 NH1 ARG A 53 7.300 -11.445 5.623 1.00 0.00 N ATOM 777 NH2 ARG A 53 8.165 -10.156 7.313 1.00 0.00 N ATOM 0 H ARG A 53 3.217 -7.040 2.691 1.00 0.00 H new ATOM 0 HA ARG A 53 3.090 -9.835 2.761 1.00 0.00 H new ATOM 0 HB2 ARG A 53 4.004 -7.707 4.388 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.861 -8.580 5.388 1.00 0.00 H new ATOM 0 HG2 ARG A 53 4.507 -10.033 5.854 1.00 0.00 H new ATOM 0 HG3 ARG A 53 4.379 -10.612 4.205 1.00 0.00 H new ATOM 0 HD2 ARG A 53 6.445 -9.845 3.766 1.00 0.00 H new ATOM 0 HD3 ARG A 53 5.915 -8.209 4.103 1.00 0.00 H new ATOM 0 HE ARG A 53 6.927 -8.303 6.207 1.00 0.00 H new ATOM 0 HH11 ARG A 53 6.732 -11.534 4.781 1.00 0.00 H new ATOM 0 HH12 ARG A 53 7.773 -12.263 6.008 1.00 0.00 H new ATOM 0 HH21 ARG A 53 8.264 -9.251 7.774 1.00 0.00 H new ATOM 0 HH22 ARG A 53 8.636 -10.977 7.694 1.00 0.00 H new ATOM 791 N THR A 54 0.511 -8.330 4.189 1.00 0.00 N ATOM 792 CA THR A 54 -0.862 -8.533 4.645 1.00 0.00 C ATOM 793 C THR A 54 -1.854 -8.596 3.485 1.00 0.00 C ATOM 794 O THR A 54 -2.607 -9.562 3.350 1.00 0.00 O ATOM 795 CB THR A 54 -1.264 -7.408 5.597 1.00 0.00 C ATOM 796 OG1 THR A 54 -0.190 -7.069 6.456 1.00 0.00 O ATOM 797 CG2 THR A 54 -2.455 -7.755 6.465 1.00 0.00 C ATOM 0 H THR A 54 0.845 -7.370 4.274 1.00 0.00 H new ATOM 0 HA THR A 54 -0.893 -9.493 5.161 1.00 0.00 H new ATOM 0 HB THR A 54 -1.535 -6.570 4.955 1.00 0.00 H new ATOM 0 HG1 THR A 54 0.441 -6.492 5.978 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.688 -6.913 7.117 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.315 -7.972 5.832 1.00 0.00 H new ATOM 0 HG23 THR A 54 -2.221 -8.630 7.072 1.00 0.00 H new ATOM 805 N CYS A 55 -1.883 -7.543 2.677 1.00 0.00 N ATOM 806 CA CYS A 55 -2.811 -7.459 1.558 1.00 0.00 C ATOM 807 C CYS A 55 -2.304 -8.195 0.320 1.00 0.00 C ATOM 808 O CYS A 55 -3.090 -8.799 -0.410 1.00 0.00 O ATOM 809 CB CYS A 55 -3.092 -5.993 1.213 1.00 0.00 C ATOM 810 SG CYS A 55 -4.678 -5.370 1.860 1.00 0.00 S ATOM 0 H CYS A 55 -1.272 -6.733 2.777 1.00 0.00 H new ATOM 0 HA CYS A 55 -3.733 -7.948 1.872 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -2.284 -5.377 1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.083 -5.877 0.129 1.00 0.00 H new ATOM 815 N GLY A 56 -1.001 -8.135 0.075 1.00 0.00 N ATOM 816 CA GLY A 56 -0.440 -8.797 -1.090 1.00 0.00 C ATOM 817 C GLY A 56 -0.465 -10.309 -0.974 1.00 0.00 C ATOM 818 O GLY A 56 -0.364 -10.857 0.123 1.00 0.00 O ATOM 0 H GLY A 56 -0.324 -7.643 0.658 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -0.997 -8.496 -1.977 1.00 0.00 H new ATOM 0 HA3 GLY A 56 0.588 -8.465 -1.231 1.00 0.00 H new ATOM 822 N GLY A 57 -0.601 -10.983 -2.112 1.00 0.00 N ATOM 823 CA GLY A 57 -0.633 -12.433 -2.116 1.00 0.00 C ATOM 824 C GLY A 57 -0.446 -13.011 -3.506 1.00 0.00 C ATOM 825 O GLY A 57 -0.959 -14.088 -3.812 1.00 0.00 O ATOM 0 H GLY A 57 -0.690 -10.550 -3.031 1.00 0.00 H new ATOM 0 HA2 GLY A 57 0.149 -12.813 -1.459 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.585 -12.774 -1.709 1.00 0.00 H new ATOM 829 N ALA A 58 0.290 -12.293 -4.348 1.00 0.00 N ATOM 830 CA ALA A 58 0.545 -12.741 -5.713 1.00 0.00 C ATOM 831 C ALA A 58 1.602 -13.839 -5.741 1.00 0.00 C ATOM 832 O ALA A 58 1.278 -14.959 -6.190 1.00 0.00 O ATOM 833 CB ALA A 58 0.974 -11.567 -6.582 1.00 0.00 C ATOM 834 OXT ALA A 58 2.746 -13.571 -5.316 1.00 0.00 O ATOM 0 H ALA A 58 0.720 -11.399 -4.110 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.380 -13.155 -6.113 1.00 0.00 H new ATOM 0 HB1 ALA A 58 1.161 -11.915 -7.598 1.00 0.00 H new ATOM 0 HB2 ALA A 58 0.184 -10.816 -6.596 1.00 0.00 H new ATOM 0 HB3 ALA A 58 1.885 -11.127 -6.176 1.00 0.00 H new TER 840 ALA A 58