USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 265 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 39 SER OG : rot -109:sc= -0.426 USER MOD Set 1.2: A 40 GLN : amide:sc= -2.66! C(o=-3.1!,f=-9.6!) USER MOD Set 2.1: A 1 ALA N :NH3+ 153:sc= 0 (180deg=0) USER MOD Set 2.2: A 2 GLN : amide:sc= -0.169 X(o=-0.17,f=-0.099) USER MOD Single : A 7 GLN : amide:sc= -0.234 X(o=-0.23,f=-0.23) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.125 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -45:sc= 0.354 USER MOD Single : A 38 GLN : amide:sc= -0.469 X(o=-0.47,f=-0.072) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.289 6.002 6.609 1.00 74.32 N ATOM 2 CA ALA A 1 -4.942 4.699 6.606 1.00 22.04 C ATOM 3 C ALA A 1 -5.874 4.554 5.407 1.00 41.05 C ATOM 4 O ALA A 1 -7.030 4.972 5.456 1.00 70.54 O ATOM 5 CB ALA A 1 -5.711 4.491 7.902 1.00 2.55 C ATOM 0 H1 ALA A 1 -4.048 6.267 7.585 1.00 74.32 H new ATOM 0 H2 ALA A 1 -3.421 5.957 6.038 1.00 74.32 H new ATOM 0 H3 ALA A 1 -4.932 6.713 6.206 1.00 74.32 H new ATOM 0 HA ALA A 1 -4.170 3.934 6.527 1.00 22.04 H new ATOM 0 HB1 ALA A 1 -6.194 3.514 7.886 1.00 2.55 H new ATOM 0 HB2 ALA A 1 -5.023 4.542 8.746 1.00 2.55 H new ATOM 0 HB3 ALA A 1 -6.468 5.268 8.004 1.00 2.55 H new ATOM 11 N GLN A 2 -5.362 3.959 4.335 1.00 73.15 N ATOM 12 CA GLN A 2 -6.149 3.761 3.123 1.00 64.23 C ATOM 13 C GLN A 2 -5.925 2.366 2.550 1.00 3.30 C ATOM 14 O GLN A 2 -4.834 1.806 2.665 1.00 52.12 O ATOM 15 CB GLN A 2 -5.790 4.819 2.078 1.00 11.11 C ATOM 16 CG GLN A 2 -4.293 5.012 1.898 1.00 33.41 C ATOM 17 CD GLN A 2 -3.818 6.369 2.378 1.00 2.30 C ATOM 18 OE1 GLN A 2 -4.042 7.386 1.724 1.00 52.05 O ATOM 19 NE2 GLN A 2 -3.156 6.390 3.530 1.00 73.11 N ATOM 0 H GLN A 2 -4.407 3.606 4.280 1.00 73.15 H new ATOM 0 HA GLN A 2 -7.203 3.861 3.384 1.00 64.23 H new ATOM 0 HB2 GLN A 2 -6.229 4.537 1.121 1.00 11.11 H new ATOM 0 HB3 GLN A 2 -6.239 5.770 2.366 1.00 11.11 H new ATOM 0 HG2 GLN A 2 -3.762 4.232 2.443 1.00 33.41 H new ATOM 0 HG3 GLN A 2 -4.039 4.894 0.844 1.00 33.41 H new ATOM 0 HE21 GLN A 2 -2.992 5.522 4.040 1.00 73.11 H new ATOM 0 HE22 GLN A 2 -2.812 7.274 3.904 1.00 73.11 H new ATOM 28 N ARG A 3 -6.963 1.811 1.934 1.00 31.24 N ATOM 29 CA ARG A 3 -6.879 0.479 1.345 1.00 42.13 C ATOM 30 C ARG A 3 -6.599 0.565 -0.152 1.00 35.53 C ATOM 31 O ARG A 3 -7.085 1.466 -0.836 1.00 54.23 O ATOM 32 CB ARG A 3 -8.178 -0.292 1.588 1.00 3.11 C ATOM 33 CG ARG A 3 -8.535 -0.435 3.059 1.00 61.42 C ATOM 34 CD ARG A 3 -9.224 -1.761 3.338 1.00 51.35 C ATOM 35 NE ARG A 3 -8.414 -2.631 4.186 1.00 22.11 N ATOM 36 CZ ARG A 3 -8.830 -3.807 4.642 1.00 20.22 C ATOM 37 NH1 ARG A 3 -10.040 -4.252 4.331 1.00 22.12 N ATOM 38 NH2 ARG A 3 -8.034 -4.543 5.408 1.00 64.45 N ATOM 0 H ARG A 3 -7.872 2.262 1.829 1.00 31.24 H new ATOM 0 HA ARG A 3 -6.055 -0.051 1.822 1.00 42.13 H new ATOM 0 HB2 ARG A 3 -8.994 0.215 1.072 1.00 3.11 H new ATOM 0 HB3 ARG A 3 -8.090 -1.284 1.146 1.00 3.11 H new ATOM 0 HG2 ARG A 3 -7.631 -0.359 3.663 1.00 61.42 H new ATOM 0 HG3 ARG A 3 -9.188 0.385 3.358 1.00 61.42 H new ATOM 0 HD2 ARG A 3 -10.184 -1.576 3.820 1.00 51.35 H new ATOM 0 HD3 ARG A 3 -9.433 -2.266 2.395 1.00 51.35 H new ATOM 0 HE ARG A 3 -7.477 -2.318 4.442 1.00 22.11 H new ATOM 0 HH11 ARG A 3 -10.654 -3.691 3.740 1.00 22.12 H new ATOM 0 HH12 ARG A 3 -10.357 -5.156 4.682 1.00 22.12 H new ATOM 0 HH21 ARG A 3 -7.102 -4.206 5.647 1.00 64.45 H new ATOM 0 HH22 ARG A 3 -8.355 -5.446 5.758 1.00 64.45 H new ATOM 52 N CYS A 4 -5.810 -0.378 -0.655 1.00 35.30 N ATOM 53 CA CYS A 4 -5.463 -0.411 -2.071 1.00 61.41 C ATOM 54 C CYS A 4 -5.438 -1.845 -2.593 1.00 24.12 C ATOM 55 O CYS A 4 -5.794 -2.782 -1.880 1.00 22.12 O ATOM 56 CB CYS A 4 -4.103 0.250 -2.300 1.00 65.34 C ATOM 57 SG CYS A 4 -2.817 -0.266 -1.116 1.00 62.14 S ATOM 0 H CYS A 4 -5.398 -1.130 -0.103 1.00 35.30 H new ATOM 0 HA CYS A 4 -6.226 0.143 -2.618 1.00 61.41 H new ATOM 0 HB2 CYS A 4 -3.765 0.020 -3.310 1.00 65.34 H new ATOM 0 HB3 CYS A 4 -4.222 1.332 -2.242 1.00 65.34 H new ATOM 62 N GLY A 5 -5.012 -2.007 -3.843 1.00 11.31 N ATOM 63 CA GLY A 5 -4.948 -3.329 -4.438 1.00 61.43 C ATOM 64 C GLY A 5 -6.311 -3.985 -4.542 1.00 4.41 C ATOM 65 O GLY A 5 -7.326 -3.304 -4.683 1.00 3.43 O ATOM 0 H GLY A 5 -4.711 -1.247 -4.453 1.00 11.31 H new ATOM 0 HA2 GLY A 5 -4.507 -3.256 -5.432 1.00 61.43 H new ATOM 0 HA3 GLY A 5 -4.289 -3.961 -3.842 1.00 61.43 H new ATOM 69 N ASP A 6 -6.333 -5.311 -4.472 1.00 33.43 N ATOM 70 CA ASP A 6 -7.581 -6.061 -4.559 1.00 72.01 C ATOM 71 C ASP A 6 -8.545 -5.640 -3.454 1.00 60.21 C ATOM 72 O ASP A 6 -9.754 -5.846 -3.563 1.00 64.00 O ATOM 73 CB ASP A 6 -7.306 -7.563 -4.468 1.00 1.24 C ATOM 74 CG ASP A 6 -8.457 -8.396 -4.996 1.00 53.34 C ATOM 75 OD1 ASP A 6 -9.501 -8.465 -4.313 1.00 41.43 O ATOM 76 OD2 ASP A 6 -8.316 -8.977 -6.092 1.00 50.52 O ATOM 0 H ASP A 6 -5.501 -5.889 -4.355 1.00 33.43 H new ATOM 0 HA ASP A 6 -8.042 -5.842 -5.522 1.00 72.01 H new ATOM 0 HB2 ASP A 6 -6.403 -7.799 -5.031 1.00 1.24 H new ATOM 0 HB3 ASP A 6 -7.113 -7.832 -3.429 1.00 1.24 H new ATOM 82 N GLN A 7 -8.002 -5.052 -2.394 1.00 11.34 N ATOM 83 CA GLN A 7 -8.816 -4.604 -1.269 1.00 23.41 C ATOM 84 C GLN A 7 -9.468 -3.260 -1.571 1.00 62.35 C ATOM 85 O GLN A 7 -10.209 -2.720 -0.749 1.00 34.52 O ATOM 86 CB GLN A 7 -7.960 -4.497 -0.006 1.00 0.42 C ATOM 87 CG GLN A 7 -7.416 -5.833 0.476 1.00 11.41 C ATOM 88 CD GLN A 7 -8.488 -6.901 0.567 1.00 42.31 C ATOM 89 OE1 GLN A 7 -8.574 -7.786 -0.286 1.00 43.51 O ATOM 90 NE2 GLN A 7 -9.313 -6.825 1.604 1.00 42.32 N ATOM 0 H GLN A 7 -7.003 -4.874 -2.290 1.00 11.34 H new ATOM 0 HA GLN A 7 -9.603 -5.340 -1.105 1.00 23.41 H new ATOM 0 HB2 GLN A 7 -7.126 -3.823 -0.199 1.00 0.42 H new ATOM 0 HB3 GLN A 7 -8.555 -4.048 0.789 1.00 0.42 H new ATOM 0 HG2 GLN A 7 -6.632 -6.168 -0.203 1.00 11.41 H new ATOM 0 HG3 GLN A 7 -6.955 -5.702 1.455 1.00 11.41 H new ATOM 0 HE21 GLN A 7 -9.206 -6.075 2.287 1.00 42.32 H new ATOM 0 HE22 GLN A 7 -10.054 -7.517 1.718 1.00 42.32 H new ATOM 99 N ALA A 8 -9.188 -2.723 -2.754 1.00 15.24 N ATOM 100 CA ALA A 8 -9.750 -1.443 -3.165 1.00 60.41 C ATOM 101 C ALA A 8 -10.151 -1.465 -4.636 1.00 15.24 C ATOM 102 O ALA A 8 -10.030 -0.461 -5.338 1.00 10.21 O ATOM 103 CB ALA A 8 -8.753 -0.322 -2.905 1.00 30.23 C ATOM 0 H ALA A 8 -8.575 -3.155 -3.445 1.00 15.24 H new ATOM 0 HA ALA A 8 -10.648 -1.262 -2.574 1.00 60.41 H new ATOM 0 HB1 ALA A 8 -9.185 0.629 -3.217 1.00 30.23 H new ATOM 0 HB2 ALA A 8 -8.519 -0.283 -1.841 1.00 30.23 H new ATOM 0 HB3 ALA A 8 -7.840 -0.508 -3.471 1.00 30.23 H new ATOM 109 N ARG A 9 -10.628 -2.617 -5.096 1.00 35.34 N ATOM 110 CA ARG A 9 -11.046 -2.771 -6.485 1.00 23.22 C ATOM 111 C ARG A 9 -9.897 -2.448 -7.437 1.00 14.44 C ATOM 112 O ARG A 9 -10.117 -1.987 -8.556 1.00 23.24 O ATOM 113 CB ARG A 9 -12.240 -1.863 -6.783 1.00 74.25 C ATOM 114 CG ARG A 9 -12.999 -2.250 -8.042 1.00 12.31 C ATOM 115 CD ARG A 9 -14.469 -2.511 -7.748 1.00 61.50 C ATOM 116 NE ARG A 9 -15.258 -1.282 -7.774 1.00 45.10 N ATOM 117 CZ ARG A 9 -15.513 -0.595 -8.882 1.00 10.42 C ATOM 118 NH1 ARG A 9 -15.045 -1.014 -10.048 1.00 21.15 N ATOM 119 NH2 ARG A 9 -16.240 0.514 -8.823 1.00 64.01 N ATOM 0 H ARG A 9 -10.735 -3.457 -4.528 1.00 35.34 H new ATOM 0 HA ARG A 9 -11.341 -3.809 -6.638 1.00 23.22 H new ATOM 0 HB2 ARG A 9 -12.924 -1.886 -5.935 1.00 74.25 H new ATOM 0 HB3 ARG A 9 -11.889 -0.836 -6.882 1.00 74.25 H new ATOM 0 HG2 ARG A 9 -12.910 -1.454 -8.781 1.00 12.31 H new ATOM 0 HG3 ARG A 9 -12.550 -3.142 -8.479 1.00 12.31 H new ATOM 0 HD2 ARG A 9 -14.866 -3.213 -8.481 1.00 61.50 H new ATOM 0 HD3 ARG A 9 -14.565 -2.983 -6.770 1.00 61.50 H new ATOM 0 HE ARG A 9 -15.634 -0.932 -6.893 1.00 45.10 H new ATOM 0 HH11 ARG A 9 -14.487 -1.866 -10.097 1.00 21.15 H new ATOM 0 HH12 ARG A 9 -15.243 -0.484 -10.897 1.00 21.15 H new ATOM 0 HH21 ARG A 9 -16.603 0.839 -7.927 1.00 64.01 H new ATOM 0 HH22 ARG A 9 -16.436 1.041 -9.674 1.00 64.01 H new ATOM 133 N GLY A 10 -8.672 -2.694 -6.982 1.00 62.43 N ATOM 134 CA GLY A 10 -7.508 -2.423 -7.806 1.00 23.24 C ATOM 135 C GLY A 10 -7.120 -0.958 -7.797 1.00 71.10 C ATOM 136 O GLY A 10 -6.519 -0.463 -8.750 1.00 30.44 O ATOM 0 H GLY A 10 -8.465 -3.076 -6.059 1.00 62.43 H new ATOM 0 HA2 GLY A 10 -6.668 -3.020 -7.451 1.00 23.24 H new ATOM 0 HA3 GLY A 10 -7.711 -2.736 -8.830 1.00 23.24 H new ATOM 140 N ALA A 11 -7.466 -0.261 -6.719 1.00 34.44 N ATOM 141 CA ALA A 11 -7.150 1.155 -6.592 1.00 53.02 C ATOM 142 C ALA A 11 -5.689 1.360 -6.206 1.00 34.32 C ATOM 143 O ALA A 11 -5.152 0.639 -5.366 1.00 30.45 O ATOM 144 CB ALA A 11 -8.065 1.810 -5.567 1.00 13.22 C ATOM 0 H ALA A 11 -7.965 -0.655 -5.922 1.00 34.44 H new ATOM 0 HA ALA A 11 -7.312 1.626 -7.562 1.00 53.02 H new ATOM 0 HB1 ALA A 11 -7.818 2.868 -5.482 1.00 13.22 H new ATOM 0 HB2 ALA A 11 -9.102 1.704 -5.885 1.00 13.22 H new ATOM 0 HB3 ALA A 11 -7.931 1.327 -4.599 1.00 13.22 H new ATOM 150 N LYS A 12 -5.051 2.346 -6.826 1.00 61.52 N ATOM 151 CA LYS A 12 -3.652 2.646 -6.549 1.00 4.01 C ATOM 152 C LYS A 12 -3.529 3.804 -5.562 1.00 31.41 C ATOM 153 O LYS A 12 -4.448 4.611 -5.419 1.00 24.32 O ATOM 154 CB LYS A 12 -2.914 2.988 -7.845 1.00 23.02 C ATOM 155 CG LYS A 12 -2.626 1.778 -8.718 1.00 3.44 C ATOM 156 CD LYS A 12 -1.844 2.161 -9.963 1.00 51.41 C ATOM 157 CE LYS A 12 -2.770 2.602 -11.087 1.00 22.31 C ATOM 158 NZ LYS A 12 -2.009 3.100 -12.267 1.00 14.41 N ATOM 0 H LYS A 12 -5.481 2.952 -7.525 1.00 61.52 H new ATOM 0 HA LYS A 12 -3.199 1.760 -6.103 1.00 4.01 H new ATOM 0 HB2 LYS A 12 -3.508 3.703 -8.414 1.00 23.02 H new ATOM 0 HB3 LYS A 12 -1.973 3.480 -7.599 1.00 23.02 H new ATOM 0 HG2 LYS A 12 -2.062 1.041 -8.146 1.00 3.44 H new ATOM 0 HG3 LYS A 12 -3.565 1.306 -9.008 1.00 3.44 H new ATOM 0 HD2 LYS A 12 -1.149 2.967 -9.725 1.00 51.41 H new ATOM 0 HD3 LYS A 12 -1.246 1.312 -10.294 1.00 51.41 H new ATOM 0 HE2 LYS A 12 -3.401 1.765 -11.388 1.00 22.31 H new ATOM 0 HE3 LYS A 12 -3.433 3.387 -10.725 1.00 22.31 H new ATOM 0 HZ1 LYS A 12 -2.674 3.391 -13.012 1.00 14.41 H new ATOM 0 HZ2 LYS A 12 -1.426 3.914 -11.986 1.00 14.41 H new ATOM 0 HZ3 LYS A 12 -1.395 2.343 -12.629 1.00 14.41 H new ATOM 172 N CYS A 13 -2.388 3.879 -4.884 1.00 52.13 N ATOM 173 CA CYS A 13 -2.145 4.938 -3.912 1.00 22.34 C ATOM 174 C CYS A 13 -1.166 5.970 -4.466 1.00 3.32 C ATOM 175 O CYS A 13 -0.395 5.700 -5.387 1.00 30.32 O ATOM 176 CB CYS A 13 -1.598 4.348 -2.611 1.00 45.55 C ATOM 177 SG CYS A 13 -2.875 3.641 -1.521 1.00 14.30 S ATOM 0 H CYS A 13 -1.618 3.219 -4.990 1.00 52.13 H new ATOM 0 HA CYS A 13 -3.093 5.435 -3.708 1.00 22.34 H new ATOM 0 HB2 CYS A 13 -0.872 3.572 -2.853 1.00 45.55 H new ATOM 0 HB3 CYS A 13 -1.063 5.127 -2.068 1.00 45.55 H new ATOM 182 N PRO A 14 -1.197 7.182 -3.892 1.00 74.22 N ATOM 183 CA PRO A 14 -0.320 8.279 -4.311 1.00 60.44 C ATOM 184 C PRO A 14 1.138 8.031 -3.936 1.00 52.15 C ATOM 185 O PRO A 14 1.484 6.968 -3.423 1.00 62.23 O ATOM 186 CB PRO A 14 -0.870 9.485 -3.546 1.00 61.30 C ATOM 187 CG PRO A 14 -1.539 8.903 -2.350 1.00 32.20 C ATOM 188 CD PRO A 14 -2.091 7.575 -2.790 1.00 52.33 C ATOM 0 HA PRO A 14 -0.318 8.408 -5.393 1.00 60.44 H new ATOM 0 HB2 PRO A 14 -0.072 10.169 -3.259 1.00 61.30 H new ATOM 0 HB3 PRO A 14 -1.573 10.053 -4.155 1.00 61.30 H new ATOM 0 HG2 PRO A 14 -0.833 8.779 -1.529 1.00 32.20 H new ATOM 0 HG3 PRO A 14 -2.334 9.556 -1.991 1.00 32.20 H new ATOM 0 HD2 PRO A 14 -2.076 6.845 -1.980 1.00 52.33 H new ATOM 0 HD3 PRO A 14 -3.125 7.660 -3.123 1.00 52.33 H new ATOM 196 N ASN A 15 1.987 9.020 -4.197 1.00 1.34 N ATOM 197 CA ASN A 15 3.408 8.908 -3.887 1.00 13.45 C ATOM 198 C ASN A 15 3.664 9.167 -2.406 1.00 10.50 C ATOM 199 O ASN A 15 2.765 9.581 -1.673 1.00 41.43 O ATOM 200 CB ASN A 15 4.215 9.893 -4.735 1.00 12.24 C ATOM 201 CG ASN A 15 4.054 9.642 -6.223 1.00 3.24 C ATOM 202 OD1 ASN A 15 3.562 10.498 -6.957 1.00 42.23 O ATOM 203 ND2 ASN A 15 4.470 8.464 -6.672 1.00 3.04 N ATOM 0 H ASN A 15 1.716 9.907 -4.622 1.00 1.34 H new ATOM 0 HA ASN A 15 3.726 7.892 -4.120 1.00 13.45 H new ATOM 0 HB2 ASN A 15 3.899 10.910 -4.505 1.00 12.24 H new ATOM 0 HB3 ASN A 15 5.269 9.819 -4.469 1.00 12.24 H new ATOM 0 HD21 ASN A 15 4.388 8.238 -7.663 1.00 3.04 H new ATOM 0 HD22 ASN A 15 4.872 7.785 -6.026 1.00 3.04 H new ATOM 210 N CYS A 16 4.895 8.920 -1.971 1.00 14.14 N ATOM 211 CA CYS A 16 5.270 9.125 -0.577 1.00 13.35 C ATOM 212 C CYS A 16 4.522 8.158 0.336 1.00 23.40 C ATOM 213 O CYS A 16 4.518 8.319 1.557 1.00 15.54 O ATOM 214 CB CYS A 16 4.980 10.567 -0.157 1.00 20.20 C ATOM 215 SG CYS A 16 5.861 11.095 1.348 1.00 13.25 S ATOM 0 H CYS A 16 5.650 8.577 -2.564 1.00 14.14 H new ATOM 0 HA CYS A 16 6.339 8.933 -0.482 1.00 13.35 H new ATOM 0 HB2 CYS A 16 5.250 11.234 -0.976 1.00 20.20 H new ATOM 0 HB3 CYS A 16 3.908 10.678 0.005 1.00 20.20 H new ATOM 220 N LEU A 17 3.892 7.154 -0.264 1.00 23.42 N ATOM 221 CA LEU A 17 3.141 6.159 0.494 1.00 4.40 C ATOM 222 C LEU A 17 3.482 4.748 0.029 1.00 14.21 C ATOM 223 O LEU A 17 3.984 4.552 -1.079 1.00 4.23 O ATOM 224 CB LEU A 17 1.638 6.408 0.351 1.00 24.24 C ATOM 225 CG LEU A 17 0.750 5.794 1.433 1.00 24.10 C ATOM 226 CD1 LEU A 17 0.944 6.517 2.757 1.00 43.23 C ATOM 227 CD2 LEU A 17 -0.710 5.833 1.011 1.00 52.34 C ATOM 0 H LEU A 17 3.886 7.007 -1.273 1.00 23.42 H new ATOM 0 HA LEU A 17 3.420 6.252 1.544 1.00 4.40 H new ATOM 0 HB2 LEU A 17 1.468 7.485 0.338 1.00 24.24 H new ATOM 0 HB3 LEU A 17 1.317 6.022 -0.617 1.00 24.24 H new ATOM 0 HG LEU A 17 1.041 4.752 1.566 1.00 24.10 H new ATOM 0 HD11 LEU A 17 0.304 6.066 3.515 1.00 43.23 H new ATOM 0 HD12 LEU A 17 1.986 6.436 3.067 1.00 43.23 H new ATOM 0 HD13 LEU A 17 0.682 7.568 2.639 1.00 43.23 H new ATOM 0 HD21 LEU A 17 -1.327 5.392 1.794 1.00 52.34 H new ATOM 0 HD22 LEU A 17 -1.014 6.867 0.849 1.00 52.34 H new ATOM 0 HD23 LEU A 17 -0.837 5.268 0.087 1.00 52.34 H new ATOM 239 N CYS A 18 3.205 3.766 0.880 1.00 13.32 N ATOM 240 CA CYS A 18 3.479 2.371 0.556 1.00 21.31 C ATOM 241 C CYS A 18 2.202 1.538 0.608 1.00 43.33 C ATOM 242 O CYS A 18 1.399 1.669 1.533 1.00 2.03 O ATOM 243 CB CYS A 18 4.516 1.796 1.524 1.00 51.25 C ATOM 244 SG CYS A 18 6.089 2.714 1.562 1.00 73.43 S ATOM 0 H CYS A 18 2.790 3.911 1.801 1.00 13.32 H new ATOM 0 HA CYS A 18 3.876 2.331 -0.458 1.00 21.31 H new ATOM 0 HB2 CYS A 18 4.092 1.782 2.528 1.00 51.25 H new ATOM 0 HB3 CYS A 18 4.719 0.761 1.249 1.00 51.25 H new ATOM 249 N CYS A 19 2.019 0.683 -0.392 1.00 20.23 N ATOM 250 CA CYS A 19 0.841 -0.172 -0.462 1.00 51.41 C ATOM 251 C CYS A 19 1.171 -1.593 -0.016 1.00 32.23 C ATOM 252 O CYS A 19 1.878 -2.323 -0.708 1.00 34.24 O ATOM 253 CB CYS A 19 0.282 -0.190 -1.886 1.00 51.34 C ATOM 254 SG CYS A 19 -1.292 -1.091 -2.056 1.00 70.05 S ATOM 0 H CYS A 19 2.673 0.564 -1.166 1.00 20.23 H new ATOM 0 HA CYS A 19 0.088 0.235 0.212 1.00 51.41 H new ATOM 0 HB2 CYS A 19 0.138 0.837 -2.221 1.00 51.34 H new ATOM 0 HB3 CYS A 19 1.020 -0.641 -2.549 1.00 51.34 H new ATOM 259 N GLY A 20 0.653 -1.978 1.146 1.00 23.05 N ATOM 260 CA GLY A 20 0.905 -3.310 1.665 1.00 34.12 C ATOM 261 C GLY A 20 0.262 -4.393 0.820 1.00 42.24 C ATOM 262 O GLY A 20 -0.876 -4.247 0.373 1.00 32.42 O ATOM 0 H GLY A 20 0.064 -1.392 1.737 1.00 23.05 H new ATOM 0 HA2 GLY A 20 1.981 -3.481 1.712 1.00 34.12 H new ATOM 0 HA3 GLY A 20 0.527 -3.377 2.685 1.00 34.12 H new ATOM 266 N LYS A 21 0.992 -5.481 0.599 1.00 51.14 N ATOM 267 CA LYS A 21 0.487 -6.592 -0.198 1.00 11.02 C ATOM 268 C LYS A 21 -0.945 -6.940 0.198 1.00 63.21 C ATOM 269 O LYS A 21 -1.735 -7.394 -0.630 1.00 42.11 O ATOM 270 CB LYS A 21 1.387 -7.819 -0.028 1.00 73.23 C ATOM 271 CG LYS A 21 0.958 -9.009 -0.868 1.00 52.53 C ATOM 272 CD LYS A 21 0.379 -10.120 -0.006 1.00 64.35 C ATOM 273 CE LYS A 21 -0.251 -11.214 -0.855 1.00 61.25 C ATOM 274 NZ LYS A 21 0.499 -12.496 -0.753 1.00 72.52 N ATOM 0 H LYS A 21 1.936 -5.617 0.961 1.00 51.14 H new ATOM 0 HA LYS A 21 0.492 -6.287 -1.245 1.00 11.02 H new ATOM 0 HB2 LYS A 21 2.409 -7.549 -0.292 1.00 73.23 H new ATOM 0 HB3 LYS A 21 1.395 -8.110 1.022 1.00 73.23 H new ATOM 0 HG2 LYS A 21 0.216 -8.690 -1.600 1.00 52.53 H new ATOM 0 HG3 LYS A 21 1.814 -9.389 -1.427 1.00 52.53 H new ATOM 0 HD2 LYS A 21 1.166 -10.548 0.615 1.00 64.35 H new ATOM 0 HD3 LYS A 21 -0.370 -9.705 0.669 1.00 64.35 H new ATOM 0 HE2 LYS A 21 -1.282 -11.370 -0.539 1.00 61.25 H new ATOM 0 HE3 LYS A 21 -0.282 -10.893 -1.896 1.00 61.25 H new ATOM 0 HZ1 LYS A 21 0.038 -13.216 -1.346 1.00 72.52 H new ATOM 0 HZ2 LYS A 21 1.476 -12.353 -1.079 1.00 72.52 H new ATOM 0 HZ3 LYS A 21 0.507 -12.816 0.237 1.00 72.52 H new ATOM 288 N TYR A 22 -1.271 -6.723 1.467 1.00 11.23 N ATOM 289 CA TYR A 22 -2.607 -7.014 1.973 1.00 13.23 C ATOM 290 C TYR A 22 -3.565 -5.864 1.676 1.00 71.00 C ATOM 291 O TYR A 22 -4.425 -5.532 2.491 1.00 43.34 O ATOM 292 CB TYR A 22 -2.560 -7.277 3.479 1.00 74.01 C ATOM 293 CG TYR A 22 -1.705 -8.465 3.859 1.00 64.00 C ATOM 294 CD1 TYR A 22 -2.233 -9.750 3.876 1.00 21.51 C ATOM 295 CD2 TYR A 22 -0.368 -8.301 4.202 1.00 35.34 C ATOM 296 CE1 TYR A 22 -1.455 -10.837 4.223 1.00 30.34 C ATOM 297 CE2 TYR A 22 0.418 -9.384 4.548 1.00 64.12 C ATOM 298 CZ TYR A 22 -0.130 -10.650 4.559 1.00 64.04 C ATOM 299 OH TYR A 22 0.648 -11.729 4.904 1.00 33.05 O ATOM 0 H TYR A 22 -0.629 -6.347 2.164 1.00 11.23 H new ATOM 0 HA TYR A 22 -2.972 -7.907 1.466 1.00 13.23 H new ATOM 0 HB2 TYR A 22 -2.178 -6.389 3.983 1.00 74.01 H new ATOM 0 HB3 TYR A 22 -3.575 -7.439 3.843 1.00 74.01 H new ATOM 0 HD1 TYR A 22 -3.270 -9.901 3.613 1.00 21.51 H new ATOM 0 HD2 TYR A 22 0.064 -7.311 4.198 1.00 35.34 H new ATOM 0 HE1 TYR A 22 -1.882 -11.829 4.231 1.00 30.34 H new ATOM 0 HE2 TYR A 22 1.456 -9.240 4.808 1.00 64.12 H new ATOM 0 HH TYR A 22 1.556 -11.425 5.111 1.00 33.05 H new ATOM 309 N GLY A 23 -3.410 -5.262 0.501 1.00 44.25 N ATOM 310 CA GLY A 23 -4.267 -4.156 0.116 1.00 41.31 C ATOM 311 C GLY A 23 -4.419 -3.127 1.220 1.00 31.12 C ATOM 312 O GLY A 23 -5.520 -2.645 1.482 1.00 14.02 O ATOM 0 H GLY A 23 -2.707 -5.520 -0.191 1.00 44.25 H new ATOM 0 HA2 GLY A 23 -3.856 -3.674 -0.771 1.00 41.31 H new ATOM 0 HA3 GLY A 23 -5.250 -4.540 -0.156 1.00 41.31 H new ATOM 316 N PHE A 24 -3.309 -2.791 1.869 1.00 0.04 N ATOM 317 CA PHE A 24 -3.324 -1.816 2.953 1.00 25.10 C ATOM 318 C PHE A 24 -2.238 -0.763 2.752 1.00 70.34 C ATOM 319 O PHE A 24 -1.053 -1.028 2.959 1.00 41.54 O ATOM 320 CB PHE A 24 -3.128 -2.516 4.300 1.00 65.13 C ATOM 321 CG PHE A 24 -3.471 -1.651 5.479 1.00 25.21 C ATOM 322 CD1 PHE A 24 -4.674 -0.965 5.525 1.00 21.30 C ATOM 323 CD2 PHE A 24 -2.592 -1.526 6.543 1.00 62.35 C ATOM 324 CE1 PHE A 24 -4.992 -0.169 6.610 1.00 61.34 C ATOM 325 CE2 PHE A 24 -2.904 -0.731 7.630 1.00 51.00 C ATOM 326 CZ PHE A 24 -4.106 -0.052 7.663 1.00 53.30 C ATOM 0 H PHE A 24 -2.389 -3.179 1.663 1.00 0.04 H new ATOM 0 HA PHE A 24 -4.294 -1.319 2.947 1.00 25.10 H new ATOM 0 HB2 PHE A 24 -3.744 -3.415 4.327 1.00 65.13 H new ATOM 0 HB3 PHE A 24 -2.090 -2.839 4.385 1.00 65.13 H new ATOM 0 HD1 PHE A 24 -5.371 -1.053 4.705 1.00 21.30 H new ATOM 0 HD2 PHE A 24 -1.651 -2.056 6.523 1.00 62.35 H new ATOM 0 HE1 PHE A 24 -5.933 0.361 6.634 1.00 61.34 H new ATOM 0 HE2 PHE A 24 -2.209 -0.641 8.452 1.00 51.00 H new ATOM 0 HZ PHE A 24 -4.353 0.570 8.511 1.00 53.30 H new ATOM 336 N CYS A 25 -2.650 0.433 2.344 1.00 20.02 N ATOM 337 CA CYS A 25 -1.715 1.527 2.113 1.00 33.23 C ATOM 338 C CYS A 25 -1.467 2.312 3.398 1.00 72.33 C ATOM 339 O CYS A 25 -2.400 2.815 4.021 1.00 51.23 O ATOM 340 CB CYS A 25 -2.250 2.462 1.027 1.00 22.11 C ATOM 341 SG CYS A 25 -1.967 1.868 -0.672 1.00 15.25 S ATOM 0 H CYS A 25 -3.626 0.669 2.167 1.00 20.02 H new ATOM 0 HA CYS A 25 -0.769 1.099 1.781 1.00 33.23 H new ATOM 0 HB2 CYS A 25 -3.320 2.602 1.178 1.00 22.11 H new ATOM 0 HB3 CYS A 25 -1.782 3.440 1.141 1.00 22.11 H new ATOM 346 N GLY A 26 -0.199 2.412 3.789 1.00 11.23 N ATOM 347 CA GLY A 26 0.149 3.136 4.997 1.00 2.13 C ATOM 348 C GLY A 26 1.510 3.798 4.904 1.00 15.14 C ATOM 349 O GLY A 26 2.016 4.040 3.809 1.00 63.12 O ATOM 0 H GLY A 26 0.592 2.005 3.290 1.00 11.23 H new ATOM 0 HA2 GLY A 26 -0.608 3.895 5.193 1.00 2.13 H new ATOM 0 HA3 GLY A 26 0.139 2.450 5.844 1.00 2.13 H new ATOM 353 N SER A 27 2.103 4.090 6.057 1.00 30.32 N ATOM 354 CA SER A 27 3.413 4.732 6.101 1.00 53.31 C ATOM 355 C SER A 27 4.325 4.037 7.106 1.00 45.11 C ATOM 356 O SER A 27 3.966 3.010 7.682 1.00 33.42 O ATOM 357 CB SER A 27 3.267 6.211 6.466 1.00 54.34 C ATOM 358 OG SER A 27 4.466 6.920 6.211 1.00 63.45 O ATOM 0 H SER A 27 1.698 3.893 6.972 1.00 30.32 H new ATOM 0 HA SER A 27 3.863 4.651 5.112 1.00 53.31 H new ATOM 0 HB2 SER A 27 2.451 6.651 5.892 1.00 54.34 H new ATOM 0 HB3 SER A 27 3.003 6.304 7.519 1.00 54.34 H new ATOM 0 HG SER A 27 4.346 7.863 6.451 1.00 63.45 H new ATOM 364 N GLY A 28 5.509 4.605 7.313 1.00 10.11 N ATOM 365 CA GLY A 28 6.456 4.028 8.249 1.00 34.54 C ATOM 366 C GLY A 28 7.102 2.765 7.715 1.00 33.43 C ATOM 367 O GLY A 28 6.566 2.119 6.814 1.00 32.43 O ATOM 0 H GLY A 28 5.829 5.455 6.849 1.00 10.11 H new ATOM 0 HA2 GLY A 28 7.230 4.761 8.476 1.00 34.54 H new ATOM 0 HA3 GLY A 28 5.946 3.803 9.186 1.00 34.54 H new ATOM 371 N ASP A 29 8.257 2.412 8.268 1.00 0.44 N ATOM 372 CA ASP A 29 8.977 1.218 7.842 1.00 61.24 C ATOM 373 C ASP A 29 8.161 -0.040 8.125 1.00 62.14 C ATOM 374 O ASP A 29 8.431 -1.104 7.570 1.00 0.34 O ATOM 375 CB ASP A 29 10.330 1.133 8.550 1.00 14.02 C ATOM 376 CG ASP A 29 11.147 2.401 8.392 1.00 1.10 C ATOM 377 OD1 ASP A 29 11.535 2.989 9.424 1.00 14.51 O ATOM 378 OD2 ASP A 29 11.398 2.804 7.238 1.00 1.21 O ATOM 0 H ASP A 29 8.715 2.937 9.013 1.00 0.44 H new ATOM 0 HA ASP A 29 9.142 1.288 6.767 1.00 61.24 H new ATOM 0 HB2 ASP A 29 10.170 0.937 9.610 1.00 14.02 H new ATOM 0 HB3 ASP A 29 10.893 0.289 8.151 1.00 14.02 H new ATOM 384 N ALA A 30 7.162 0.092 8.992 1.00 1.23 N ATOM 385 CA ALA A 30 6.307 -1.032 9.349 1.00 34.34 C ATOM 386 C ALA A 30 5.577 -1.577 8.124 1.00 23.23 C ATOM 387 O ALA A 30 5.304 -2.773 8.034 1.00 34.55 O ATOM 388 CB ALA A 30 5.308 -0.618 10.419 1.00 62.41 C ATOM 0 H ALA A 30 6.926 0.967 9.460 1.00 1.23 H new ATOM 0 HA ALA A 30 6.940 -1.825 9.747 1.00 34.34 H new ATOM 0 HB1 ALA A 30 4.676 -1.468 10.675 1.00 62.41 H new ATOM 0 HB2 ALA A 30 5.844 -0.283 11.307 1.00 62.41 H new ATOM 0 HB3 ALA A 30 4.687 0.195 10.042 1.00 62.41 H new ATOM 394 N TYR A 31 5.265 -0.691 7.185 1.00 42.55 N ATOM 395 CA TYR A 31 4.565 -1.082 5.968 1.00 12.31 C ATOM 396 C TYR A 31 5.411 -0.786 4.734 1.00 35.20 C ATOM 397 O TYR A 31 5.161 -1.321 3.654 1.00 74.51 O ATOM 398 CB TYR A 31 3.224 -0.352 5.869 1.00 74.53 C ATOM 399 CG TYR A 31 2.268 -0.686 6.991 1.00 54.30 C ATOM 400 CD1 TYR A 31 2.003 -2.006 7.335 1.00 23.12 C ATOM 401 CD2 TYR A 31 1.626 0.318 7.707 1.00 33.12 C ATOM 402 CE1 TYR A 31 1.130 -2.317 8.359 1.00 42.32 C ATOM 403 CE2 TYR A 31 0.752 0.017 8.733 1.00 73.23 C ATOM 404 CZ TYR A 31 0.507 -1.302 9.055 1.00 3.10 C ATOM 405 OH TYR A 31 -0.364 -1.606 10.076 1.00 42.23 O ATOM 0 H TYR A 31 5.486 0.303 7.244 1.00 42.55 H new ATOM 0 HA TYR A 31 4.384 -2.156 6.012 1.00 12.31 H new ATOM 0 HB2 TYR A 31 3.405 0.723 5.865 1.00 74.53 H new ATOM 0 HB3 TYR A 31 2.754 -0.600 4.917 1.00 74.53 H new ATOM 0 HD1 TYR A 31 2.489 -2.803 6.792 1.00 23.12 H new ATOM 0 HD2 TYR A 31 1.814 1.352 7.456 1.00 33.12 H new ATOM 0 HE1 TYR A 31 0.936 -3.349 8.613 1.00 42.32 H new ATOM 0 HE2 TYR A 31 0.263 0.810 9.280 1.00 73.23 H new ATOM 0 HH TYR A 31 -0.716 -0.777 10.463 1.00 42.23 H new ATOM 415 N CYS A 32 6.413 0.069 4.903 1.00 64.15 N ATOM 416 CA CYS A 32 7.298 0.438 3.805 1.00 0.31 C ATOM 417 C CYS A 32 8.492 -0.509 3.727 1.00 34.41 C ATOM 418 O CYS A 32 9.094 -0.680 2.668 1.00 72.42 O ATOM 419 CB CYS A 32 7.786 1.878 3.976 1.00 42.44 C ATOM 420 SG CYS A 32 6.586 3.138 3.435 1.00 62.32 S ATOM 0 H CYS A 32 6.633 0.520 5.791 1.00 64.15 H new ATOM 0 HA CYS A 32 6.734 0.361 2.876 1.00 0.31 H new ATOM 0 HB2 CYS A 32 8.026 2.047 5.026 1.00 42.44 H new ATOM 0 HB3 CYS A 32 8.711 2.006 3.413 1.00 42.44 H new ATOM 425 N GLY A 33 8.828 -1.122 4.858 1.00 22.30 N ATOM 426 CA GLY A 33 9.950 -2.044 4.896 1.00 55.53 C ATOM 427 C GLY A 33 9.779 -3.203 3.935 1.00 54.04 C ATOM 428 O GLY A 33 8.676 -3.463 3.453 1.00 62.21 O ATOM 0 H GLY A 33 8.345 -0.997 5.748 1.00 22.30 H new ATOM 0 HA2 GLY A 33 10.867 -1.507 4.653 1.00 55.53 H new ATOM 0 HA3 GLY A 33 10.066 -2.430 5.909 1.00 55.53 H new ATOM 432 N ALA A 34 10.875 -3.901 3.653 1.00 14.52 N ATOM 433 CA ALA A 34 10.841 -5.040 2.742 1.00 63.23 C ATOM 434 C ALA A 34 10.309 -6.286 3.442 1.00 73.24 C ATOM 435 O ALA A 34 10.965 -6.846 4.319 1.00 40.44 O ATOM 436 CB ALA A 34 12.228 -5.301 2.175 1.00 23.35 C ATOM 0 H ALA A 34 11.796 -3.698 4.041 1.00 14.52 H new ATOM 0 HA ALA A 34 10.164 -4.800 1.922 1.00 63.23 H new ATOM 0 HB1 ALA A 34 12.189 -6.153 1.497 1.00 23.35 H new ATOM 0 HB2 ALA A 34 12.571 -4.420 1.632 1.00 23.35 H new ATOM 0 HB3 ALA A 34 12.919 -5.517 2.990 1.00 23.35 H new ATOM 442 N GLY A 35 9.115 -6.717 3.046 1.00 41.24 N ATOM 443 CA GLY A 35 8.515 -7.894 3.645 1.00 44.23 C ATOM 444 C GLY A 35 7.006 -7.915 3.498 1.00 70.30 C ATOM 445 O GLY A 35 6.386 -8.978 3.543 1.00 53.24 O ATOM 0 H GLY A 35 8.553 -6.272 2.321 1.00 41.24 H new ATOM 0 HA2 GLY A 35 8.934 -8.787 3.182 1.00 44.23 H new ATOM 0 HA3 GLY A 35 8.774 -7.932 4.703 1.00 44.23 H new ATOM 449 N SER A 36 6.414 -6.738 3.321 1.00 5.52 N ATOM 450 CA SER A 36 4.968 -6.625 3.172 1.00 41.42 C ATOM 451 C SER A 36 4.611 -5.590 2.110 1.00 14.34 C ATOM 452 O SER A 36 3.454 -5.188 1.983 1.00 62.34 O ATOM 453 CB SER A 36 4.324 -6.245 4.507 1.00 3.32 C ATOM 454 OG SER A 36 2.920 -6.435 4.469 1.00 22.21 O ATOM 0 H SER A 36 6.913 -5.850 3.277 1.00 5.52 H new ATOM 0 HA SER A 36 4.584 -7.594 2.854 1.00 41.42 H new ATOM 0 HB2 SER A 36 4.754 -6.848 5.306 1.00 3.32 H new ATOM 0 HB3 SER A 36 4.547 -5.203 4.738 1.00 3.32 H new ATOM 0 HG SER A 36 2.564 -6.074 3.630 1.00 22.21 H new ATOM 460 N CYS A 37 5.613 -5.164 1.348 1.00 41.22 N ATOM 461 CA CYS A 37 5.407 -4.177 0.296 1.00 61.15 C ATOM 462 C CYS A 37 5.064 -4.854 -1.028 1.00 42.12 C ATOM 463 O CYS A 37 5.691 -5.841 -1.410 1.00 74.51 O ATOM 464 CB CYS A 37 6.657 -3.310 0.129 1.00 41.33 C ATOM 465 SG CYS A 37 6.375 -1.768 -0.799 1.00 61.21 S ATOM 0 H CYS A 37 6.576 -5.487 1.440 1.00 41.22 H new ATOM 0 HA CYS A 37 4.569 -3.544 0.587 1.00 61.15 H new ATOM 0 HB2 CYS A 37 7.048 -3.061 1.116 1.00 41.33 H new ATOM 0 HB3 CYS A 37 7.425 -3.893 -0.380 1.00 41.33 H new ATOM 470 N GLN A 38 4.066 -4.316 -1.721 1.00 1.42 N ATOM 471 CA GLN A 38 3.640 -4.870 -3.001 1.00 41.12 C ATOM 472 C GLN A 38 3.541 -3.777 -4.061 1.00 11.35 C ATOM 473 O GLN A 38 4.074 -3.916 -5.161 1.00 35.11 O ATOM 474 CB GLN A 38 2.291 -5.576 -2.852 1.00 20.23 C ATOM 475 CG GLN A 38 1.704 -6.051 -4.171 1.00 23.34 C ATOM 476 CD GLN A 38 0.339 -5.454 -4.451 1.00 60.23 C ATOM 477 OE1 GLN A 38 0.174 -4.661 -5.378 1.00 71.20 O ATOM 478 NE2 GLN A 38 -0.649 -5.833 -3.649 1.00 64.31 N ATOM 0 H GLN A 38 3.538 -3.498 -1.418 1.00 1.42 H new ATOM 0 HA GLN A 38 4.388 -5.595 -3.321 1.00 41.12 H new ATOM 0 HB2 GLN A 38 2.410 -6.432 -2.188 1.00 20.23 H new ATOM 0 HB3 GLN A 38 1.586 -4.897 -2.374 1.00 20.23 H new ATOM 0 HG2 GLN A 38 2.384 -5.790 -4.982 1.00 23.34 H new ATOM 0 HG3 GLN A 38 1.625 -7.138 -4.159 1.00 23.34 H new ATOM 0 HE21 GLN A 38 -0.467 -6.493 -2.893 1.00 64.31 H new ATOM 0 HE22 GLN A 38 -1.590 -5.464 -3.789 1.00 64.31 H new ATOM 487 N SER A 39 2.856 -2.690 -3.720 1.00 54.33 N ATOM 488 CA SER A 39 2.683 -1.576 -4.645 1.00 44.14 C ATOM 489 C SER A 39 3.156 -0.269 -4.014 1.00 11.04 C ATOM 490 O SER A 39 3.224 -0.148 -2.791 1.00 21.15 O ATOM 491 CB SER A 39 1.216 -1.453 -5.061 1.00 45.23 C ATOM 492 OG SER A 39 0.933 -0.156 -5.558 1.00 24.41 O ATOM 0 H SER A 39 2.412 -2.557 -2.811 1.00 54.33 H new ATOM 0 HA SER A 39 3.288 -1.773 -5.530 1.00 44.14 H new ATOM 0 HB2 SER A 39 0.988 -2.196 -5.825 1.00 45.23 H new ATOM 0 HB3 SER A 39 0.574 -1.667 -4.207 1.00 45.23 H new ATOM 0 HG SER A 39 0.368 0.324 -4.917 1.00 24.41 H new ATOM 498 N GLN A 40 3.480 0.705 -4.857 1.00 72.44 N ATOM 499 CA GLN A 40 3.947 2.002 -4.383 1.00 64.00 C ATOM 500 C GLN A 40 5.104 1.838 -3.402 1.00 44.24 C ATOM 501 O GLN A 40 5.118 2.453 -2.335 1.00 43.43 O ATOM 502 CB GLN A 40 2.803 2.768 -3.718 1.00 13.24 C ATOM 503 CG GLN A 40 1.870 3.449 -4.707 1.00 2.03 C ATOM 504 CD GLN A 40 0.677 2.588 -5.073 1.00 23.52 C ATOM 505 OE1 GLN A 40 0.060 1.965 -4.210 1.00 14.53 O ATOM 506 NE2 GLN A 40 0.348 2.548 -6.359 1.00 64.04 N ATOM 0 H GLN A 40 3.428 0.621 -5.872 1.00 72.44 H new ATOM 0 HA GLN A 40 4.302 2.569 -5.244 1.00 64.00 H new ATOM 0 HB2 GLN A 40 2.225 2.079 -3.102 1.00 13.24 H new ATOM 0 HB3 GLN A 40 3.221 3.520 -3.049 1.00 13.24 H new ATOM 0 HG2 GLN A 40 1.518 4.388 -4.281 1.00 2.03 H new ATOM 0 HG3 GLN A 40 2.425 3.698 -5.612 1.00 2.03 H new ATOM 0 HE21 GLN A 40 0.888 3.081 -7.040 1.00 64.04 H new ATOM 0 HE22 GLN A 40 -0.445 1.984 -6.665 1.00 64.04 H new ATOM 515 N CYS A 41 6.072 1.006 -3.770 1.00 43.54 N ATOM 516 CA CYS A 41 7.233 0.762 -2.922 1.00 31.30 C ATOM 517 C CYS A 41 8.265 1.876 -3.077 1.00 33.13 C ATOM 518 O CYS A 41 9.372 1.646 -3.564 1.00 74.23 O ATOM 519 CB CYS A 41 7.866 -0.588 -3.268 1.00 61.43 C ATOM 520 SG CYS A 41 6.907 -2.028 -2.699 1.00 40.34 S ATOM 0 H CYS A 41 6.076 0.489 -4.649 1.00 43.54 H new ATOM 0 HA CYS A 41 6.898 0.745 -1.885 1.00 31.30 H new ATOM 0 HB2 CYS A 41 7.990 -0.652 -4.349 1.00 61.43 H new ATOM 0 HB3 CYS A 41 8.863 -0.633 -2.829 1.00 61.43 H new ATOM 525 N ARG A 42 7.894 3.081 -2.660 1.00 14.34 N ATOM 526 CA ARG A 42 8.785 4.230 -2.753 1.00 71.22 C ATOM 527 C ARG A 42 8.274 5.386 -1.898 1.00 3.25 C ATOM 528 O ARG A 42 8.565 6.550 -2.170 1.00 71.51 O ATOM 529 CB ARG A 42 8.922 4.680 -4.209 1.00 4.41 C ATOM 530 CG ARG A 42 10.114 5.592 -4.455 1.00 15.21 C ATOM 531 CD ARG A 42 10.701 5.377 -5.842 1.00 53.24 C ATOM 532 NE ARG A 42 11.157 4.004 -6.037 1.00 42.12 N ATOM 533 CZ ARG A 42 11.671 3.555 -7.177 1.00 71.04 C ATOM 534 NH1 ARG A 42 11.793 4.368 -8.218 1.00 11.51 N ATOM 535 NH2 ARG A 42 12.065 2.292 -7.277 1.00 50.44 N ATOM 0 H ARG A 42 6.981 3.287 -2.254 1.00 14.34 H new ATOM 0 HA ARG A 42 9.764 3.930 -2.379 1.00 71.22 H new ATOM 0 HB2 ARG A 42 9.011 3.800 -4.846 1.00 4.41 H new ATOM 0 HB3 ARG A 42 8.011 5.198 -4.508 1.00 4.41 H new ATOM 0 HG2 ARG A 42 9.807 6.632 -4.346 1.00 15.21 H new ATOM 0 HG3 ARG A 42 10.879 5.405 -3.702 1.00 15.21 H new ATOM 0 HD2 ARG A 42 9.951 5.620 -6.595 1.00 53.24 H new ATOM 0 HD3 ARG A 42 11.536 6.061 -5.992 1.00 53.24 H new ATOM 0 HE ARG A 42 11.077 3.354 -5.255 1.00 42.12 H new ATOM 0 HH11 ARG A 42 11.492 5.340 -8.144 1.00 11.51 H new ATOM 0 HH12 ARG A 42 12.188 4.021 -9.092 1.00 11.51 H new ATOM 0 HH21 ARG A 42 11.973 1.664 -6.478 1.00 50.44 H new ATOM 0 HH22 ARG A 42 12.459 1.949 -8.153 1.00 50.44 H new ATOM 549 N GLY A 43 7.509 5.056 -0.862 1.00 10.54 N ATOM 550 CA GLY A 43 6.968 6.077 0.017 1.00 21.43 C ATOM 551 C GLY A 43 8.032 6.706 0.896 1.00 54.11 C ATOM 552 O GLY A 43 9.210 6.364 0.800 1.00 41.00 O ATOM 0 H GLY A 43 7.254 4.100 -0.615 1.00 10.54 H new ATOM 0 HA2 GLY A 43 6.490 6.852 -0.582 1.00 21.43 H new ATOM 0 HA3 GLY A 43 6.194 5.638 0.646 1.00 21.43 H new ATOM 556 N CYS A 44 7.615 7.631 1.754 1.00 50.33 N ATOM 557 CA CYS A 44 8.539 8.313 2.653 1.00 15.31 C ATOM 558 C CYS A 44 8.560 7.641 4.023 1.00 14.43 C ATOM 559 O CYS A 44 9.443 7.901 4.839 1.00 22.33 O ATOM 560 CB CYS A 44 8.147 9.785 2.800 1.00 25.04 C ATOM 561 SG CYS A 44 7.781 10.617 1.222 1.00 42.12 S ATOM 0 H CYS A 44 6.643 7.926 1.846 1.00 50.33 H new ATOM 0 HA CYS A 44 9.538 8.252 2.222 1.00 15.31 H new ATOM 0 HB2 CYS A 44 7.272 9.854 3.447 1.00 25.04 H new ATOM 0 HB3 CYS A 44 8.956 10.317 3.300 1.00 25.04 H new TER 566 CYS A 44