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 -111:sc= -0.457 USER MOD Set 1.2: A 40 GLN : amide:sc= -2.82 K(o=-3.3,f=-9.7!) USER MOD Single : A 1 ALA N :NH3+ 150:sc= 0.0113 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.131 X(o=-0.13,f=-0.14) USER MOD Single : A 7 GLN : amide:sc= -2.36 K(o=-2.4,f=-6.2!) 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= 0.119 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -33:sc= 1.16 USER MOD Single : A 38 GLN : amide:sc= -0.458 X(o=-0.46,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.057 6.127 7.209 1.00 14.15 N ATOM 2 CA ALA A 1 -4.878 4.837 6.551 1.00 43.14 C ATOM 3 C ALA A 1 -5.815 4.695 5.357 1.00 43.13 C ATOM 4 O ALA A 1 -6.962 5.140 5.401 1.00 72.44 O ATOM 5 CB ALA A 1 -5.105 3.704 7.541 1.00 40.24 C ATOM 0 H1 ALA A 1 -4.842 6.033 8.222 1.00 14.15 H new ATOM 0 H2 ALA A 1 -4.416 6.826 6.782 1.00 14.15 H new ATOM 0 H3 ALA A 1 -6.041 6.443 7.092 1.00 14.15 H new ATOM 0 HA ALA A 1 -3.853 4.783 6.183 1.00 43.14 H new ATOM 0 HB1 ALA A 1 -4.968 2.747 7.037 1.00 40.24 H new ATOM 0 HB2 ALA A 1 -4.391 3.788 8.360 1.00 40.24 H new ATOM 0 HB3 ALA A 1 -6.119 3.764 7.936 1.00 40.24 H new ATOM 11 N GLN A 2 -5.320 4.073 4.292 1.00 13.24 N ATOM 12 CA GLN A 2 -6.113 3.873 3.086 1.00 53.44 C ATOM 13 C GLN A 2 -5.922 2.465 2.534 1.00 1.34 C ATOM 14 O GLN A 2 -4.844 1.883 2.654 1.00 20.12 O ATOM 15 CB GLN A 2 -5.734 4.907 2.023 1.00 0.53 C ATOM 16 CG GLN A 2 -4.233 5.074 1.847 1.00 0.04 C ATOM 17 CD GLN A 2 -3.737 6.424 2.325 1.00 3.35 C ATOM 18 OE1 GLN A 2 -3.055 6.522 3.346 1.00 25.34 O ATOM 19 NE2 GLN A 2 -4.077 7.476 1.589 1.00 33.55 N ATOM 0 H GLN A 2 -4.373 3.699 4.240 1.00 13.24 H new ATOM 0 HA GLN A 2 -7.163 4.000 3.348 1.00 53.44 H new ATOM 0 HB2 GLN A 2 -6.173 4.614 1.069 1.00 0.53 H new ATOM 0 HB3 GLN A 2 -6.170 5.869 2.292 1.00 0.53 H new ATOM 0 HG2 GLN A 2 -3.717 4.286 2.396 1.00 0.04 H new ATOM 0 HG3 GLN A 2 -3.978 4.949 0.795 1.00 0.04 H new ATOM 0 HE21 GLN A 2 -4.643 7.350 0.750 1.00 33.55 H new ATOM 0 HE22 GLN A 2 -3.772 8.410 1.863 1.00 33.55 H new ATOM 28 N ARG A 3 -6.974 1.922 1.930 1.00 71.14 N ATOM 29 CA ARG A 3 -6.922 0.581 1.361 1.00 42.10 C ATOM 30 C ARG A 3 -6.646 0.637 -0.138 1.00 61.11 C ATOM 31 O ARG A 3 -7.118 1.536 -0.835 1.00 44.31 O ATOM 32 CB ARG A 3 -8.236 -0.158 1.622 1.00 62.13 C ATOM 33 CG ARG A 3 -8.594 -0.262 3.095 1.00 13.25 C ATOM 34 CD ARG A 3 -9.541 -1.423 3.358 1.00 75.35 C ATOM 35 NE ARG A 3 -8.890 -2.505 4.091 1.00 50.23 N ATOM 36 CZ ARG A 3 -8.576 -2.433 5.380 1.00 32.53 C ATOM 37 NH1 ARG A 3 -8.850 -1.337 6.073 1.00 52.05 N ATOM 38 NH2 ARG A 3 -7.986 -3.459 5.978 1.00 21.45 N ATOM 0 H ARG A 3 -7.873 2.391 1.822 1.00 71.14 H new ATOM 0 HA ARG A 3 -6.107 0.040 1.843 1.00 42.10 H new ATOM 0 HB2 ARG A 3 -9.042 0.354 1.096 1.00 62.13 H new ATOM 0 HB3 ARG A 3 -8.168 -1.161 1.202 1.00 62.13 H new ATOM 0 HG2 ARG A 3 -7.685 -0.392 3.683 1.00 13.25 H new ATOM 0 HG3 ARG A 3 -9.057 0.668 3.425 1.00 13.25 H new ATOM 0 HD2 ARG A 3 -10.402 -1.068 3.925 1.00 75.35 H new ATOM 0 HD3 ARG A 3 -9.919 -1.804 2.410 1.00 75.35 H new ATOM 0 HE ARG A 3 -8.664 -3.362 3.586 1.00 50.23 H new ATOM 0 HH11 ARG A 3 -9.303 -0.545 5.617 1.00 52.05 H new ATOM 0 HH12 ARG A 3 -8.608 -1.285 7.062 1.00 52.05 H new ATOM 0 HH21 ARG A 3 -7.773 -4.304 5.448 1.00 21.45 H new ATOM 0 HH22 ARG A 3 -7.745 -3.403 6.968 1.00 21.45 H new ATOM 52 N CYS A 4 -5.877 -0.329 -0.629 1.00 32.22 N ATOM 53 CA CYS A 4 -5.536 -0.390 -2.045 1.00 32.32 C ATOM 54 C CYS A 4 -5.540 -1.833 -2.544 1.00 51.21 C ATOM 55 O CYS A 4 -5.908 -2.752 -1.814 1.00 12.23 O ATOM 56 CB CYS A 4 -4.164 0.242 -2.289 1.00 34.44 C ATOM 57 SG CYS A 4 -2.885 -0.277 -1.101 1.00 3.42 S ATOM 0 H CYS A 4 -5.478 -1.081 -0.067 1.00 32.22 H new ATOM 0 HA CYS A 4 -6.290 0.170 -2.599 1.00 32.32 H new ATOM 0 HB2 CYS A 4 -3.833 -0.011 -3.296 1.00 34.44 H new ATOM 0 HB3 CYS A 4 -4.263 1.327 -2.249 1.00 34.44 H new ATOM 62 N GLY A 5 -5.126 -2.023 -3.793 1.00 75.41 N ATOM 63 CA GLY A 5 -5.090 -3.355 -4.368 1.00 63.34 C ATOM 64 C GLY A 5 -6.469 -3.971 -4.492 1.00 21.24 C ATOM 65 O GLY A 5 -7.458 -3.262 -4.677 1.00 14.43 O ATOM 0 H GLY A 5 -4.815 -1.278 -4.417 1.00 75.41 H new ATOM 0 HA2 GLY A 5 -4.626 -3.309 -5.353 1.00 63.34 H new ATOM 0 HA3 GLY A 5 -4.463 -3.997 -3.750 1.00 63.34 H new ATOM 69 N ASP A 6 -6.535 -5.294 -4.391 1.00 70.51 N ATOM 70 CA ASP A 6 -7.804 -6.006 -4.494 1.00 33.43 C ATOM 71 C ASP A 6 -8.783 -5.529 -3.426 1.00 2.12 C ATOM 72 O ASP A 6 -9.994 -5.693 -3.564 1.00 51.03 O ATOM 73 CB ASP A 6 -7.579 -7.513 -4.362 1.00 43.10 C ATOM 74 CG ASP A 6 -8.275 -8.301 -5.454 1.00 53.13 C ATOM 75 OD1 ASP A 6 -9.497 -8.531 -5.332 1.00 33.42 O ATOM 76 OD2 ASP A 6 -7.599 -8.686 -6.430 1.00 11.23 O ATOM 0 H ASP A 6 -5.725 -5.895 -4.238 1.00 70.51 H new ATOM 0 HA ASP A 6 -8.233 -5.795 -5.474 1.00 33.43 H new ATOM 0 HB2 ASP A 6 -6.510 -7.722 -4.393 1.00 43.10 H new ATOM 0 HB3 ASP A 6 -7.941 -7.848 -3.390 1.00 43.10 H new ATOM 82 N GLN A 7 -8.248 -4.941 -2.360 1.00 74.41 N ATOM 83 CA GLN A 7 -9.075 -4.442 -1.269 1.00 10.33 C ATOM 84 C GLN A 7 -9.678 -3.086 -1.618 1.00 15.30 C ATOM 85 O GLN A 7 -10.433 -2.511 -0.834 1.00 15.34 O ATOM 86 CB GLN A 7 -8.250 -4.331 0.014 1.00 45.21 C ATOM 87 CG GLN A 7 -8.022 -5.664 0.708 1.00 4.31 C ATOM 88 CD GLN A 7 -7.288 -6.660 -0.167 1.00 1.14 C ATOM 89 OE1 GLN A 7 -6.058 -6.718 -0.164 1.00 30.42 O ATOM 90 NE2 GLN A 7 -8.040 -7.452 -0.922 1.00 64.43 N ATOM 0 H GLN A 7 -7.246 -4.799 -2.230 1.00 74.41 H new ATOM 0 HA GLN A 7 -9.888 -5.150 -1.110 1.00 10.33 H new ATOM 0 HB2 GLN A 7 -7.284 -3.884 -0.222 1.00 45.21 H new ATOM 0 HB3 GLN A 7 -8.755 -3.654 0.703 1.00 45.21 H new ATOM 0 HG2 GLN A 7 -7.452 -5.500 1.622 1.00 4.31 H new ATOM 0 HG3 GLN A 7 -8.983 -6.085 1.003 1.00 4.31 H new ATOM 0 HE21 GLN A 7 -9.056 -7.370 -0.893 1.00 64.43 H new ATOM 0 HE22 GLN A 7 -7.601 -8.143 -1.531 1.00 64.43 H new ATOM 99 N ALA A 8 -9.340 -2.580 -2.799 1.00 50.23 N ATOM 100 CA ALA A 8 -9.850 -1.291 -3.253 1.00 11.44 C ATOM 101 C ALA A 8 -10.236 -1.342 -4.728 1.00 3.14 C ATOM 102 O ALA A 8 -10.084 -0.360 -5.452 1.00 74.24 O ATOM 103 CB ALA A 8 -8.816 -0.201 -3.013 1.00 73.25 C ATOM 0 H ALA A 8 -8.715 -3.043 -3.459 1.00 50.23 H new ATOM 0 HA ALA A 8 -10.746 -1.059 -2.678 1.00 11.44 H new ATOM 0 HB1 ALA A 8 -9.209 0.756 -3.356 1.00 73.25 H new ATOM 0 HB2 ALA A 8 -8.592 -0.140 -1.948 1.00 73.25 H new ATOM 0 HB3 ALA A 8 -7.905 -0.437 -3.562 1.00 73.25 H new ATOM 109 N ARG A 9 -10.735 -2.494 -5.164 1.00 24.43 N ATOM 110 CA ARG A 9 -11.141 -2.674 -6.553 1.00 25.40 C ATOM 111 C ARG A 9 -9.968 -2.425 -7.498 1.00 60.01 C ATOM 112 O ARG A 9 -10.155 -1.983 -8.631 1.00 35.44 O ATOM 113 CB ARG A 9 -12.294 -1.729 -6.896 1.00 4.52 C ATOM 114 CG ARG A 9 -13.059 -2.132 -8.145 1.00 51.15 C ATOM 115 CD ARG A 9 -14.562 -2.013 -7.941 1.00 60.14 C ATOM 116 NE ARG A 9 -15.013 -0.624 -7.994 1.00 50.52 N ATOM 117 CZ ARG A 9 -16.288 -0.263 -7.913 1.00 53.31 C ATOM 118 NH1 ARG A 9 -17.234 -1.182 -7.776 1.00 52.10 N ATOM 119 NH2 ARG A 9 -16.620 1.021 -7.967 1.00 55.11 N ATOM 0 H ARG A 9 -10.868 -3.317 -4.576 1.00 24.43 H new ATOM 0 HA ARG A 9 -11.475 -3.704 -6.678 1.00 25.40 H new ATOM 0 HB2 ARG A 9 -12.985 -1.691 -6.053 1.00 4.52 H new ATOM 0 HB3 ARG A 9 -11.900 -0.722 -7.031 1.00 4.52 H new ATOM 0 HG2 ARG A 9 -12.753 -1.501 -8.980 1.00 51.15 H new ATOM 0 HG3 ARG A 9 -12.807 -3.158 -8.412 1.00 51.15 H new ATOM 0 HD2 ARG A 9 -15.079 -2.591 -8.707 1.00 60.14 H new ATOM 0 HD3 ARG A 9 -14.833 -2.446 -6.978 1.00 60.14 H new ATOM 0 HE ARG A 9 -14.310 0.108 -8.099 1.00 50.52 H new ATOM 0 HH11 ARG A 9 -16.983 -2.170 -7.733 1.00 52.10 H new ATOM 0 HH12 ARG A 9 -18.213 -0.901 -7.714 1.00 52.10 H new ATOM 0 HH21 ARG A 9 -15.895 1.731 -8.071 1.00 55.11 H new ATOM 0 HH22 ARG A 9 -17.600 1.297 -7.905 1.00 55.11 H new ATOM 133 N GLY A 10 -8.760 -2.711 -7.022 1.00 61.52 N ATOM 134 CA GLY A 10 -7.576 -2.511 -7.837 1.00 40.10 C ATOM 135 C GLY A 10 -7.126 -1.064 -7.861 1.00 62.40 C ATOM 136 O GLY A 10 -6.464 -0.628 -8.804 1.00 2.52 O ATOM 0 H GLY A 10 -8.580 -3.077 -6.087 1.00 61.52 H new ATOM 0 HA2 GLY A 10 -6.767 -3.134 -7.455 1.00 40.10 H new ATOM 0 HA3 GLY A 10 -7.780 -2.842 -8.855 1.00 40.10 H new ATOM 140 N ALA A 11 -7.486 -0.317 -6.823 1.00 71.50 N ATOM 141 CA ALA A 11 -7.114 1.089 -6.728 1.00 52.03 C ATOM 142 C ALA A 11 -5.660 1.245 -6.300 1.00 24.12 C ATOM 143 O ALA A 11 -5.172 0.510 -5.441 1.00 3.30 O ATOM 144 CB ALA A 11 -8.034 1.814 -5.757 1.00 21.31 C ATOM 0 H ALA A 11 -8.035 -0.662 -6.036 1.00 71.50 H new ATOM 0 HA ALA A 11 -7.223 1.536 -7.716 1.00 52.03 H new ATOM 0 HB1 ALA A 11 -7.745 2.863 -5.696 1.00 21.31 H new ATOM 0 HB2 ALA A 11 -9.063 1.741 -6.108 1.00 21.31 H new ATOM 0 HB3 ALA A 11 -7.954 1.358 -4.770 1.00 21.31 H new ATOM 150 N LYS A 12 -4.970 2.207 -6.903 1.00 63.40 N ATOM 151 CA LYS A 12 -3.569 2.461 -6.583 1.00 11.03 C ATOM 152 C LYS A 12 -3.434 3.646 -5.634 1.00 51.42 C ATOM 153 O LYS A 12 -4.336 4.478 -5.530 1.00 54.12 O ATOM 154 CB LYS A 12 -2.772 2.725 -7.863 1.00 51.54 C ATOM 155 CG LYS A 12 -2.611 1.497 -8.743 1.00 43.52 C ATOM 156 CD LYS A 12 -1.339 1.569 -9.572 1.00 43.13 C ATOM 157 CE LYS A 12 -0.657 0.214 -9.666 1.00 15.34 C ATOM 158 NZ LYS A 12 -0.060 -0.015 -11.012 1.00 42.42 N ATOM 0 H LYS A 12 -5.358 2.824 -7.616 1.00 63.40 H new ATOM 0 HA LYS A 12 -3.169 1.576 -6.089 1.00 11.03 H new ATOM 0 HB2 LYS A 12 -3.268 3.509 -8.435 1.00 51.54 H new ATOM 0 HB3 LYS A 12 -1.785 3.102 -7.595 1.00 51.54 H new ATOM 0 HG2 LYS A 12 -2.591 0.602 -8.121 1.00 43.52 H new ATOM 0 HG3 LYS A 12 -3.473 1.406 -9.404 1.00 43.52 H new ATOM 0 HD2 LYS A 12 -1.576 1.928 -10.573 1.00 43.13 H new ATOM 0 HD3 LYS A 12 -0.655 2.292 -9.128 1.00 43.13 H new ATOM 0 HE2 LYS A 12 0.122 0.146 -8.907 1.00 15.34 H new ATOM 0 HE3 LYS A 12 -1.381 -0.572 -9.451 1.00 15.34 H new ATOM 0 HZ1 LYS A 12 0.395 -0.950 -11.035 1.00 42.42 H new ATOM 0 HZ2 LYS A 12 -0.807 0.024 -11.734 1.00 42.42 H new ATOM 0 HZ3 LYS A 12 0.649 0.720 -11.207 1.00 42.42 H new ATOM 172 N CYS A 13 -2.301 3.719 -4.942 1.00 53.44 N ATOM 173 CA CYS A 13 -2.048 4.804 -4.002 1.00 23.25 C ATOM 174 C CYS A 13 -1.041 5.797 -4.576 1.00 52.10 C ATOM 175 O CYS A 13 -0.266 5.481 -5.479 1.00 42.41 O ATOM 176 CB CYS A 13 -1.529 4.245 -2.674 1.00 75.30 C ATOM 177 SG CYS A 13 -2.834 3.602 -1.579 1.00 15.14 S ATOM 0 H CYS A 13 -1.544 3.039 -5.015 1.00 53.44 H new ATOM 0 HA CYS A 13 -2.988 5.327 -3.827 1.00 23.25 H new ATOM 0 HB2 CYS A 13 -0.817 3.446 -2.882 1.00 75.30 H new ATOM 0 HB3 CYS A 13 -0.984 5.030 -2.150 1.00 75.30 H new ATOM 182 N PRO A 14 -1.051 7.026 -4.039 1.00 54.14 N ATOM 183 CA PRO A 14 -0.145 8.090 -4.482 1.00 54.25 C ATOM 184 C PRO A 14 1.301 7.822 -4.084 1.00 25.20 C ATOM 185 O PRO A 14 1.618 6.770 -3.530 1.00 43.51 O ATOM 186 CB PRO A 14 -0.678 9.331 -3.761 1.00 25.31 C ATOM 187 CG PRO A 14 -1.371 8.800 -2.554 1.00 55.24 C ATOM 188 CD PRO A 14 -1.948 7.472 -2.960 1.00 41.31 C ATOM 0 HA PRO A 14 -0.127 8.186 -5.568 1.00 54.25 H new ATOM 0 HB2 PRO A 14 0.131 10.008 -3.487 1.00 25.31 H new ATOM 0 HB3 PRO A 14 -1.363 9.894 -4.395 1.00 25.31 H new ATOM 0 HG2 PRO A 14 -0.675 8.686 -1.723 1.00 55.24 H new ATOM 0 HG3 PRO A 14 -2.155 9.481 -2.222 1.00 55.24 H new ATOM 0 HD2 PRO A 14 -1.958 6.767 -2.129 1.00 41.31 H new ATOM 0 HD3 PRO A 14 -2.977 7.570 -3.307 1.00 41.31 H new ATOM 196 N ASN A 15 2.177 8.781 -4.369 1.00 54.35 N ATOM 197 CA ASN A 15 3.591 8.649 -4.041 1.00 13.34 C ATOM 198 C ASN A 15 3.836 8.937 -2.562 1.00 52.02 C ATOM 199 O ASN A 15 2.938 9.386 -1.850 1.00 62.32 O ATOM 200 CB ASN A 15 4.427 9.597 -4.902 1.00 44.11 C ATOM 201 CG ASN A 15 4.183 9.398 -6.385 1.00 50.14 C ATOM 202 OD1 ASN A 15 4.335 8.294 -6.908 1.00 22.21 O ATOM 203 ND2 ASN A 15 3.801 10.470 -7.071 1.00 24.43 N ATOM 0 H ASN A 15 1.931 9.659 -4.827 1.00 54.35 H new ATOM 0 HA ASN A 15 3.891 7.622 -4.248 1.00 13.34 H new ATOM 0 HB2 ASN A 15 4.195 10.628 -4.633 1.00 44.11 H new ATOM 0 HB3 ASN A 15 5.484 9.442 -4.687 1.00 44.11 H new ATOM 0 HD21 ASN A 15 3.621 10.397 -8.072 1.00 24.43 H new ATOM 0 HD22 ASN A 15 3.688 11.366 -6.596 1.00 24.43 H new ATOM 210 N CYS A 16 5.056 8.676 -2.108 1.00 31.31 N ATOM 211 CA CYS A 16 5.421 8.906 -0.716 1.00 51.53 C ATOM 212 C CYS A 16 4.648 7.972 0.211 1.00 52.33 C ATOM 213 O CYS A 16 4.638 8.156 1.429 1.00 72.32 O ATOM 214 CB CYS A 16 5.151 10.363 -0.331 1.00 24.33 C ATOM 215 SG CYS A 16 6.024 10.908 1.172 1.00 53.41 S ATOM 0 H CYS A 16 5.810 8.304 -2.685 1.00 31.31 H new ATOM 0 HA CYS A 16 6.485 8.699 -0.606 1.00 51.53 H new ATOM 0 HB2 CYS A 16 5.442 11.007 -1.161 1.00 24.33 H new ATOM 0 HB3 CYS A 16 4.079 10.496 -0.184 1.00 24.33 H new ATOM 220 N LEU A 17 4.001 6.970 -0.374 1.00 61.53 N ATOM 221 CA LEU A 17 3.225 6.006 0.398 1.00 60.00 C ATOM 222 C LEU A 17 3.533 4.579 -0.045 1.00 24.14 C ATOM 223 O LEU A 17 4.034 4.354 -1.147 1.00 61.12 O ATOM 224 CB LEU A 17 1.730 6.288 0.246 1.00 10.34 C ATOM 225 CG LEU A 17 0.824 5.713 1.337 1.00 34.41 C ATOM 226 CD1 LEU A 17 1.039 6.448 2.650 1.00 44.33 C ATOM 227 CD2 LEU A 17 -0.635 5.788 0.913 1.00 1.43 C ATOM 0 H LEU A 17 3.998 6.804 -1.380 1.00 61.53 H new ATOM 0 HA LEU A 17 3.503 6.109 1.447 1.00 60.00 H new ATOM 0 HB2 LEU A 17 1.586 7.368 0.214 1.00 10.34 H new ATOM 0 HB3 LEU A 17 1.402 5.894 -0.716 1.00 10.34 H new ATOM 0 HG LEU A 17 1.084 4.665 1.484 1.00 34.41 H new ATOM 0 HD11 LEU A 17 0.387 6.026 3.414 1.00 44.33 H new ATOM 0 HD12 LEU A 17 2.078 6.341 2.961 1.00 44.33 H new ATOM 0 HD13 LEU A 17 0.806 7.505 2.518 1.00 44.33 H new ATOM 0 HD21 LEU A 17 -1.265 5.375 1.701 1.00 1.43 H new ATOM 0 HD22 LEU A 17 -0.910 6.828 0.737 1.00 1.43 H new ATOM 0 HD23 LEU A 17 -0.778 5.215 -0.003 1.00 1.43 H new ATOM 239 N CYS A 18 3.228 3.617 0.821 1.00 62.44 N ATOM 240 CA CYS A 18 3.471 2.212 0.520 1.00 34.41 C ATOM 241 C CYS A 18 2.175 1.410 0.586 1.00 53.23 C ATOM 242 O CYS A 18 1.378 1.572 1.511 1.00 63.15 O ATOM 243 CB CYS A 18 4.495 1.628 1.495 1.00 41.04 C ATOM 244 SG CYS A 18 6.091 2.507 1.513 1.00 53.15 S ATOM 0 H CYS A 18 2.812 3.786 1.737 1.00 62.44 H new ATOM 0 HA CYS A 18 3.867 2.147 -0.493 1.00 34.41 H new ATOM 0 HB2 CYS A 18 4.073 1.642 2.500 1.00 41.04 H new ATOM 0 HB3 CYS A 18 4.671 0.583 1.238 1.00 41.04 H new ATOM 249 N CYS A 19 1.969 0.545 -0.401 1.00 71.01 N ATOM 250 CA CYS A 19 0.770 -0.283 -0.457 1.00 44.41 C ATOM 251 C CYS A 19 1.068 -1.705 0.011 1.00 63.42 C ATOM 252 O CYS A 19 1.743 -2.468 -0.679 1.00 54.34 O ATOM 253 CB CYS A 19 0.209 -0.310 -1.880 1.00 40.11 C ATOM 254 SG CYS A 19 -1.390 -1.169 -2.032 1.00 42.24 S ATOM 0 H CYS A 19 2.618 0.399 -1.174 1.00 71.01 H new ATOM 0 HA CYS A 19 0.027 0.152 0.211 1.00 44.41 H new ATOM 0 HB2 CYS A 19 0.094 0.715 -2.233 1.00 40.11 H new ATOM 0 HB3 CYS A 19 0.933 -0.794 -2.536 1.00 40.11 H new ATOM 259 N GLY A 20 0.561 -2.052 1.190 1.00 25.35 N ATOM 260 CA GLY A 20 0.783 -3.381 1.730 1.00 4.23 C ATOM 261 C GLY A 20 0.116 -4.462 0.904 1.00 60.12 C ATOM 262 O GLY A 20 -1.019 -4.300 0.455 1.00 4.20 O ATOM 0 H GLY A 20 0.001 -1.437 1.781 1.00 25.35 H new ATOM 0 HA2 GLY A 20 1.854 -3.575 1.779 1.00 4.23 H new ATOM 0 HA3 GLY A 20 0.404 -3.423 2.751 1.00 4.23 H new ATOM 266 N LYS A 21 0.822 -5.570 0.699 1.00 44.12 N ATOM 267 CA LYS A 21 0.292 -6.682 -0.079 1.00 4.03 C ATOM 268 C LYS A 21 -1.145 -6.994 0.326 1.00 75.11 C ATOM 269 O LYS A 21 -1.946 -7.447 -0.493 1.00 14.42 O ATOM 270 CB LYS A 21 1.166 -7.925 0.109 1.00 73.43 C ATOM 271 CG LYS A 21 0.694 -9.127 -0.691 1.00 64.45 C ATOM 272 CD LYS A 21 1.825 -10.111 -0.937 1.00 34.42 C ATOM 273 CE LYS A 21 1.372 -11.275 -1.804 1.00 30.21 C ATOM 274 NZ LYS A 21 1.503 -10.970 -3.257 1.00 4.35 N ATOM 0 H LYS A 21 1.763 -5.721 1.062 1.00 44.12 H new ATOM 0 HA LYS A 21 0.301 -6.393 -1.130 1.00 4.03 H new ATOM 0 HB2 LYS A 21 2.190 -7.686 -0.180 1.00 73.43 H new ATOM 0 HB3 LYS A 21 1.186 -8.188 1.167 1.00 73.43 H new ATOM 0 HG2 LYS A 21 -0.114 -9.626 -0.157 1.00 64.45 H new ATOM 0 HG3 LYS A 21 0.287 -8.793 -1.645 1.00 64.45 H new ATOM 0 HD2 LYS A 21 2.656 -9.598 -1.420 1.00 34.42 H new ATOM 0 HD3 LYS A 21 2.194 -10.488 0.017 1.00 34.42 H new ATOM 0 HE2 LYS A 21 1.964 -12.158 -1.564 1.00 30.21 H new ATOM 0 HE3 LYS A 21 0.334 -11.515 -1.576 1.00 30.21 H new ATOM 0 HZ1 LYS A 21 1.184 -11.789 -3.814 1.00 4.35 H new ATOM 0 HZ2 LYS A 21 0.919 -10.142 -3.492 1.00 4.35 H new ATOM 0 HZ3 LYS A 21 2.498 -10.766 -3.481 1.00 4.35 H new ATOM 288 N TYR A 22 -1.466 -6.746 1.590 1.00 4.11 N ATOM 289 CA TYR A 22 -2.806 -7.001 2.103 1.00 40.42 C ATOM 290 C TYR A 22 -3.742 -5.839 1.785 1.00 62.13 C ATOM 291 O TYR A 22 -4.594 -5.473 2.595 1.00 32.31 O ATOM 292 CB TYR A 22 -2.762 -7.236 3.614 1.00 63.24 C ATOM 293 CG TYR A 22 -1.910 -8.418 4.018 1.00 23.00 C ATOM 294 CD1 TYR A 22 -2.168 -9.688 3.518 1.00 53.30 C ATOM 295 CD2 TYR A 22 -0.846 -8.264 4.899 1.00 54.31 C ATOM 296 CE1 TYR A 22 -1.394 -10.771 3.885 1.00 24.04 C ATOM 297 CE2 TYR A 22 -0.065 -9.342 5.271 1.00 54.32 C ATOM 298 CZ TYR A 22 -0.343 -10.593 4.762 1.00 35.44 C ATOM 299 OH TYR A 22 0.432 -11.669 5.129 1.00 20.14 O ATOM 0 H TYR A 22 -0.816 -6.368 2.279 1.00 4.11 H new ATOM 0 HA TYR A 22 -3.189 -7.897 1.614 1.00 40.42 H new ATOM 0 HB2 TYR A 22 -2.379 -6.339 4.102 1.00 63.24 H new ATOM 0 HB3 TYR A 22 -3.778 -7.389 3.979 1.00 63.24 H new ATOM 0 HD1 TYR A 22 -2.988 -9.831 2.830 1.00 53.30 H new ATOM 0 HD2 TYR A 22 -0.626 -7.286 5.300 1.00 54.31 H new ATOM 0 HE1 TYR A 22 -1.610 -11.752 3.488 1.00 24.04 H new ATOM 0 HE2 TYR A 22 0.758 -9.205 5.956 1.00 54.32 H new ATOM 0 HH TYR A 22 1.129 -11.373 5.751 1.00 20.14 H new ATOM 309 N GLY A 23 -3.576 -5.261 0.599 1.00 10.21 N ATOM 310 CA GLY A 23 -4.411 -4.146 0.193 1.00 41.41 C ATOM 311 C GLY A 23 -4.541 -3.094 1.277 1.00 5.03 C ATOM 312 O GLY A 23 -5.632 -2.582 1.528 1.00 52.52 O ATOM 0 H GLY A 23 -2.878 -5.545 -0.088 1.00 10.21 H new ATOM 0 HA2 GLY A 23 -3.992 -3.690 -0.704 1.00 41.41 H new ATOM 0 HA3 GLY A 23 -5.402 -4.515 -0.071 1.00 41.41 H new ATOM 316 N PHE A 24 -3.425 -2.772 1.923 1.00 51.52 N ATOM 317 CA PHE A 24 -3.419 -1.776 2.989 1.00 54.32 C ATOM 318 C PHE A 24 -2.311 -0.751 2.769 1.00 31.32 C ATOM 319 O PHE A 24 -1.132 -1.040 2.979 1.00 71.02 O ATOM 320 CB PHE A 24 -3.240 -2.453 4.348 1.00 31.15 C ATOM 321 CG PHE A 24 -3.524 -1.548 5.512 1.00 53.22 C ATOM 322 CD1 PHE A 24 -2.597 -0.599 5.912 1.00 22.45 C ATOM 323 CD2 PHE A 24 -4.720 -1.644 6.206 1.00 21.31 C ATOM 324 CE1 PHE A 24 -2.856 0.235 6.982 1.00 5.25 C ATOM 325 CE2 PHE A 24 -4.985 -0.813 7.278 1.00 62.13 C ATOM 326 CZ PHE A 24 -4.052 0.130 7.666 1.00 34.34 C ATOM 0 H PHE A 24 -2.514 -3.186 1.727 1.00 51.52 H new ATOM 0 HA PHE A 24 -4.378 -1.258 2.973 1.00 54.32 H new ATOM 0 HB2 PHE A 24 -3.899 -3.319 4.403 1.00 31.15 H new ATOM 0 HB3 PHE A 24 -2.218 -2.824 4.428 1.00 31.15 H new ATOM 0 HD1 PHE A 24 -1.661 -0.510 5.381 1.00 22.45 H new ATOM 0 HD2 PHE A 24 -5.454 -2.377 5.905 1.00 21.31 H new ATOM 0 HE1 PHE A 24 -2.124 0.969 7.284 1.00 5.25 H new ATOM 0 HE2 PHE A 24 -5.920 -0.900 7.812 1.00 62.13 H new ATOM 0 HZ PHE A 24 -4.257 0.783 8.501 1.00 34.34 H new ATOM 336 N CYS A 25 -2.697 0.448 2.343 1.00 4.43 N ATOM 337 CA CYS A 25 -1.737 1.516 2.094 1.00 63.22 C ATOM 338 C CYS A 25 -1.469 2.316 3.366 1.00 13.11 C ATOM 339 O CYS A 25 -2.391 2.850 3.981 1.00 60.42 O ATOM 340 CB CYS A 25 -2.252 2.446 0.993 1.00 54.44 C ATOM 341 SG CYS A 25 -1.987 1.818 -0.696 1.00 13.24 S ATOM 0 H CYS A 25 -3.668 0.703 2.163 1.00 4.43 H new ATOM 0 HA CYS A 25 -0.802 1.061 1.769 1.00 63.22 H new ATOM 0 HB2 CYS A 25 -3.318 2.614 1.143 1.00 54.44 H new ATOM 0 HB3 CYS A 25 -1.760 3.414 1.090 1.00 54.44 H new ATOM 346 N GLY A 26 -0.200 2.392 3.754 1.00 33.31 N ATOM 347 CA GLY A 26 0.167 3.128 4.950 1.00 33.21 C ATOM 348 C GLY A 26 1.543 3.755 4.846 1.00 20.13 C ATOM 349 O GLY A 26 2.055 3.966 3.747 1.00 54.02 O ATOM 0 H GLY A 26 0.580 1.957 3.262 1.00 33.31 H new ATOM 0 HA2 GLY A 26 -0.571 3.908 5.133 1.00 33.21 H new ATOM 0 HA3 GLY A 26 0.141 2.457 5.808 1.00 33.21 H new ATOM 353 N SER A 27 2.144 4.053 5.994 1.00 73.53 N ATOM 354 CA SER A 27 3.467 4.665 6.027 1.00 32.31 C ATOM 355 C SER A 27 4.365 3.963 7.041 1.00 52.41 C ATOM 356 O SER A 27 3.982 2.953 7.632 1.00 62.24 O ATOM 357 CB SER A 27 3.358 6.151 6.369 1.00 55.45 C ATOM 358 OG SER A 27 4.573 6.829 6.103 1.00 15.05 O ATOM 0 H SER A 27 1.736 3.881 6.913 1.00 73.53 H new ATOM 0 HA SER A 27 3.913 4.560 5.038 1.00 32.31 H new ATOM 0 HB2 SER A 27 2.553 6.602 5.789 1.00 55.45 H new ATOM 0 HB3 SER A 27 3.097 6.266 7.421 1.00 55.45 H new ATOM 0 HG SER A 27 4.475 7.777 6.329 1.00 15.05 H new ATOM 364 N GLY A 28 5.562 4.507 7.239 1.00 11.24 N ATOM 365 CA GLY A 28 6.497 3.920 8.183 1.00 54.45 C ATOM 366 C GLY A 28 7.107 2.631 7.669 1.00 74.13 C ATOM 367 O GLY A 28 6.554 1.986 6.779 1.00 73.41 O ATOM 0 H GLY A 28 5.901 5.343 6.763 1.00 11.24 H new ATOM 0 HA2 GLY A 28 7.292 4.635 8.395 1.00 54.45 H new ATOM 0 HA3 GLY A 28 5.984 3.725 9.125 1.00 54.45 H new ATOM 371 N ASP A 29 8.251 2.257 8.229 1.00 0.14 N ATOM 372 CA ASP A 29 8.938 1.037 7.822 1.00 23.24 C ATOM 373 C ASP A 29 8.087 -0.193 8.124 1.00 31.13 C ATOM 374 O ASP A 29 8.329 -1.274 7.588 1.00 62.22 O ATOM 375 CB ASP A 29 10.288 0.925 8.534 1.00 35.15 C ATOM 376 CG ASP A 29 10.185 1.204 10.020 1.00 73.31 C ATOM 377 OD1 ASP A 29 10.265 0.241 10.812 1.00 4.21 O ATOM 378 OD2 ASP A 29 10.024 2.385 10.391 1.00 41.21 O ATOM 0 H ASP A 29 8.723 2.781 8.966 1.00 0.14 H new ATOM 0 HA ASP A 29 9.106 1.086 6.746 1.00 23.24 H new ATOM 0 HB2 ASP A 29 10.693 -0.076 8.383 1.00 35.15 H new ATOM 0 HB3 ASP A 29 10.992 1.625 8.084 1.00 35.15 H new ATOM 384 N ALA A 30 7.091 -0.019 8.985 1.00 3.15 N ATOM 385 CA ALA A 30 6.203 -1.115 9.358 1.00 72.51 C ATOM 386 C ALA A 30 5.466 -1.661 8.139 1.00 3.22 C ATOM 387 O ALA A 30 5.163 -2.853 8.068 1.00 70.14 O ATOM 388 CB ALA A 30 5.211 -0.654 10.414 1.00 5.53 C ATOM 0 H ALA A 30 6.878 0.870 9.438 1.00 3.15 H new ATOM 0 HA ALA A 30 6.811 -1.919 9.774 1.00 72.51 H new ATOM 0 HB1 ALA A 30 4.555 -1.482 10.683 1.00 5.53 H new ATOM 0 HB2 ALA A 30 5.752 -0.317 11.299 1.00 5.53 H new ATOM 0 HB3 ALA A 30 4.615 0.168 10.019 1.00 5.53 H new ATOM 394 N TYR A 31 5.178 -0.783 7.185 1.00 24.54 N ATOM 395 CA TYR A 31 4.473 -1.179 5.972 1.00 63.45 C ATOM 396 C TYR A 31 5.331 -0.922 4.735 1.00 13.34 C ATOM 397 O TYR A 31 5.073 -1.468 3.662 1.00 10.23 O ATOM 398 CB TYR A 31 3.151 -0.417 5.855 1.00 15.14 C ATOM 399 CG TYR A 31 2.185 -0.708 6.981 1.00 43.45 C ATOM 400 CD1 TYR A 31 1.876 -2.014 7.339 1.00 25.43 C ATOM 401 CD2 TYR A 31 1.579 0.325 7.687 1.00 61.34 C ATOM 402 CE1 TYR A 31 0.994 -2.284 8.367 1.00 71.15 C ATOM 403 CE2 TYR A 31 0.697 0.065 8.716 1.00 53.32 C ATOM 404 CZ TYR A 31 0.406 -1.240 9.052 1.00 4.14 C ATOM 405 OH TYR A 31 -0.473 -1.504 10.078 1.00 71.02 O ATOM 0 H TYR A 31 5.422 0.207 7.228 1.00 24.54 H new ATOM 0 HA TYR A 31 4.266 -2.247 6.034 1.00 63.45 H new ATOM 0 HB2 TYR A 31 3.358 0.653 5.832 1.00 15.14 H new ATOM 0 HB3 TYR A 31 2.678 -0.670 4.906 1.00 15.14 H new ATOM 0 HD1 TYR A 31 2.334 -2.833 6.804 1.00 25.43 H new ATOM 0 HD2 TYR A 31 1.802 1.349 7.426 1.00 61.34 H new ATOM 0 HE1 TYR A 31 0.766 -3.306 8.633 1.00 71.15 H new ATOM 0 HE2 TYR A 31 0.237 0.880 9.255 1.00 53.32 H new ATOM 0 HH TYR A 31 -0.797 -0.660 10.457 1.00 71.02 H new ATOM 415 N CYS A 32 6.353 -0.089 4.895 1.00 41.13 N ATOM 416 CA CYS A 32 7.250 0.242 3.794 1.00 0.02 C ATOM 417 C CYS A 32 8.421 -0.735 3.736 1.00 43.31 C ATOM 418 O CYS A 32 9.024 -0.935 2.683 1.00 2.13 O ATOM 419 CB CYS A 32 7.771 1.673 3.944 1.00 14.45 C ATOM 420 SG CYS A 32 6.604 2.951 3.377 1.00 65.03 S ATOM 0 H CYS A 32 6.581 0.370 5.777 1.00 41.13 H new ATOM 0 HA CYS A 32 6.688 0.164 2.864 1.00 0.02 H new ATOM 0 HB2 CYS A 32 8.010 1.853 4.992 1.00 14.45 H new ATOM 0 HB3 CYS A 32 8.701 1.771 3.384 1.00 14.45 H new ATOM 425 N GLY A 33 8.738 -1.340 4.877 1.00 13.21 N ATOM 426 CA GLY A 33 9.834 -2.288 4.934 1.00 4.32 C ATOM 427 C GLY A 33 9.642 -3.456 3.989 1.00 71.45 C ATOM 428 O GLY A 33 8.536 -3.696 3.505 1.00 4.41 O ATOM 0 H GLY A 33 8.255 -1.190 5.763 1.00 13.21 H new ATOM 0 HA2 GLY A 33 10.765 -1.777 4.690 1.00 4.32 H new ATOM 0 HA3 GLY A 33 9.934 -2.662 5.953 1.00 4.32 H new ATOM 432 N ALA A 34 10.722 -4.183 3.721 1.00 60.30 N ATOM 433 CA ALA A 34 10.667 -5.331 2.826 1.00 34.13 C ATOM 434 C ALA A 34 10.103 -6.557 3.539 1.00 62.44 C ATOM 435 O ALA A 34 10.734 -7.106 4.442 1.00 74.25 O ATOM 436 CB ALA A 34 12.051 -5.633 2.268 1.00 54.53 C ATOM 0 H ALA A 34 11.646 -3.997 4.111 1.00 60.30 H new ATOM 0 HA ALA A 34 10.000 -5.084 2.000 1.00 34.13 H new ATOM 0 HB1 ALA A 34 11.995 -6.493 1.601 1.00 54.53 H new ATOM 0 HB2 ALA A 34 12.417 -4.768 1.715 1.00 54.53 H new ATOM 0 HB3 ALA A 34 12.734 -5.854 3.088 1.00 54.53 H new ATOM 442 N GLY A 35 8.911 -6.979 3.127 1.00 25.34 N ATOM 443 CA GLY A 35 8.284 -8.135 3.738 1.00 15.43 C ATOM 444 C GLY A 35 6.775 -8.118 3.598 1.00 52.51 C ATOM 445 O GLY A 35 6.126 -9.162 3.658 1.00 72.42 O ATOM 0 H GLY A 35 8.370 -6.541 2.382 1.00 25.34 H new ATOM 0 HA2 GLY A 35 8.678 -9.042 3.280 1.00 15.43 H new ATOM 0 HA3 GLY A 35 8.547 -8.171 4.795 1.00 15.43 H new ATOM 449 N SER A 36 6.213 -6.927 3.413 1.00 71.01 N ATOM 450 CA SER A 36 4.770 -6.776 3.270 1.00 34.12 C ATOM 451 C SER A 36 4.436 -5.744 2.198 1.00 52.25 C ATOM 452 O SER A 36 3.290 -5.311 2.072 1.00 70.02 O ATOM 453 CB SER A 36 4.144 -6.366 4.603 1.00 60.24 C ATOM 454 OG SER A 36 2.746 -6.173 4.473 1.00 11.13 O ATOM 0 H SER A 36 6.736 -6.053 3.359 1.00 71.01 H new ATOM 0 HA SER A 36 4.357 -7.737 2.965 1.00 34.12 H new ATOM 0 HB2 SER A 36 4.340 -7.134 5.352 1.00 60.24 H new ATOM 0 HB3 SER A 36 4.609 -5.447 4.959 1.00 60.24 H new ATOM 0 HG SER A 36 2.545 -5.827 3.578 1.00 11.13 H new ATOM 460 N CYS A 37 5.445 -5.352 1.427 1.00 72.32 N ATOM 461 CA CYS A 37 5.261 -4.369 0.365 1.00 20.24 C ATOM 462 C CYS A 37 4.895 -5.052 -0.950 1.00 50.42 C ATOM 463 O CYS A 37 5.493 -6.060 -1.324 1.00 54.33 O ATOM 464 CB CYS A 37 6.533 -3.539 0.185 1.00 74.52 C ATOM 465 SG CYS A 37 6.292 -2.009 -0.775 1.00 52.31 S ATOM 0 H CYS A 37 6.399 -5.700 1.518 1.00 72.32 H new ATOM 0 HA CYS A 37 4.442 -3.709 0.652 1.00 20.24 H new ATOM 0 HB2 CYS A 37 6.928 -3.281 1.168 1.00 74.52 H new ATOM 0 HB3 CYS A 37 7.287 -4.151 -0.310 1.00 74.52 H new ATOM 470 N GLN A 38 3.907 -4.494 -1.644 1.00 20.31 N ATOM 471 CA GLN A 38 3.462 -5.049 -2.916 1.00 14.40 C ATOM 472 C GLN A 38 3.412 -3.970 -3.993 1.00 55.23 C ATOM 473 O GLN A 38 3.953 -4.142 -5.084 1.00 34.52 O ATOM 474 CB GLN A 38 2.084 -5.695 -2.760 1.00 40.34 C ATOM 475 CG GLN A 38 1.495 -6.197 -4.069 1.00 2.54 C ATOM 476 CD GLN A 38 0.128 -5.610 -4.357 1.00 71.31 C ATOM 477 OE1 GLN A 38 -0.042 -4.838 -5.302 1.00 15.23 O ATOM 478 NE2 GLN A 38 -0.857 -5.972 -3.543 1.00 31.24 N ATOM 0 H GLN A 38 3.401 -3.660 -1.347 1.00 20.31 H new ATOM 0 HA GLN A 38 4.180 -5.810 -3.223 1.00 14.40 H new ATOM 0 HB2 GLN A 38 2.160 -6.529 -2.062 1.00 40.34 H new ATOM 0 HB3 GLN A 38 1.400 -4.970 -2.318 1.00 40.34 H new ATOM 0 HG2 GLN A 38 2.172 -5.949 -4.886 1.00 2.54 H new ATOM 0 HG3 GLN A 38 1.420 -7.284 -4.036 1.00 2.54 H new ATOM 0 HE21 GLN A 38 -0.672 -6.614 -2.772 1.00 31.24 H new ATOM 0 HE22 GLN A 38 -1.799 -5.608 -3.689 1.00 31.24 H new ATOM 487 N SER A 39 2.756 -2.857 -3.678 1.00 30.00 N ATOM 488 CA SER A 39 2.631 -1.751 -4.621 1.00 21.02 C ATOM 489 C SER A 39 3.123 -0.448 -3.998 1.00 2.35 C ATOM 490 O SER A 39 3.140 -0.301 -2.775 1.00 21.43 O ATOM 491 CB SER A 39 1.176 -1.598 -5.070 1.00 25.14 C ATOM 492 OG SER A 39 0.939 -0.302 -5.592 1.00 55.31 O ATOM 0 H SER A 39 2.303 -2.697 -2.778 1.00 30.00 H new ATOM 0 HA SER A 39 3.250 -1.974 -5.490 1.00 21.02 H new ATOM 0 HB2 SER A 39 0.945 -2.347 -5.828 1.00 25.14 H new ATOM 0 HB3 SER A 39 0.510 -1.782 -4.227 1.00 25.14 H new ATOM 0 HG SER A 39 0.349 0.192 -4.985 1.00 55.31 H new ATOM 498 N GLN A 40 3.521 0.494 -4.847 1.00 1.14 N ATOM 499 CA GLN A 40 4.013 1.784 -4.380 1.00 5.24 C ATOM 500 C GLN A 40 5.158 1.603 -3.388 1.00 45.44 C ATOM 501 O GLN A 40 5.175 2.222 -2.323 1.00 50.40 O ATOM 502 CB GLN A 40 2.881 2.581 -3.730 1.00 52.31 C ATOM 503 CG GLN A 40 1.973 3.275 -4.733 1.00 61.13 C ATOM 504 CD GLN A 40 0.758 2.444 -5.092 1.00 13.13 C ATOM 505 OE1 GLN A 40 0.131 1.833 -4.226 1.00 50.14 O ATOM 506 NE2 GLN A 40 0.418 2.415 -6.375 1.00 40.34 N ATOM 0 H GLN A 40 3.512 0.388 -5.861 1.00 1.14 H new ATOM 0 HA GLN A 40 4.387 2.336 -5.243 1.00 5.24 H new ATOM 0 HB2 GLN A 40 2.282 1.910 -3.114 1.00 52.31 H new ATOM 0 HB3 GLN A 40 3.310 3.328 -3.063 1.00 52.31 H new ATOM 0 HG2 GLN A 40 1.647 4.230 -4.322 1.00 61.13 H new ATOM 0 HG3 GLN A 40 2.539 3.495 -5.638 1.00 61.13 H new ATOM 0 HE21 GLN A 40 0.966 2.936 -7.060 1.00 40.34 H new ATOM 0 HE22 GLN A 40 -0.391 1.871 -6.676 1.00 40.34 H new ATOM 515 N CYS A 41 6.113 0.751 -3.742 1.00 34.32 N ATOM 516 CA CYS A 41 7.262 0.487 -2.884 1.00 50.51 C ATOM 517 C CYS A 41 8.317 1.578 -3.036 1.00 32.32 C ATOM 518 O CYS A 41 9.425 1.322 -3.508 1.00 54.03 O ATOM 519 CB CYS A 41 7.870 -0.877 -3.215 1.00 40.22 C ATOM 520 SG CYS A 41 6.871 -2.294 -2.653 1.00 23.41 S ATOM 0 H CYS A 41 6.114 0.230 -4.619 1.00 34.32 H new ATOM 0 HA CYS A 41 6.918 0.482 -1.850 1.00 50.51 H new ATOM 0 HB2 CYS A 41 8.008 -0.949 -4.294 1.00 40.22 H new ATOM 0 HB3 CYS A 41 8.859 -0.941 -2.762 1.00 40.22 H new ATOM 525 N ARG A 42 7.965 2.795 -2.632 1.00 33.52 N ATOM 526 CA ARG A 42 8.881 3.925 -2.726 1.00 21.40 C ATOM 527 C ARG A 42 8.381 5.101 -1.892 1.00 10.33 C ATOM 528 O ARG A 42 8.699 6.254 -2.173 1.00 41.54 O ATOM 529 CB ARG A 42 9.048 4.355 -4.185 1.00 4.23 C ATOM 530 CG ARG A 42 10.281 5.209 -4.430 1.00 75.31 C ATOM 531 CD ARG A 42 10.986 4.810 -5.718 1.00 45.32 C ATOM 532 NE ARG A 42 11.769 5.910 -6.276 1.00 1.52 N ATOM 533 CZ ARG A 42 11.230 6.955 -6.895 1.00 44.13 C ATOM 534 NH1 ARG A 42 9.914 7.042 -7.033 1.00 22.23 N ATOM 535 NH2 ARG A 42 12.009 7.916 -7.375 1.00 70.33 N ATOM 0 H ARG A 42 7.053 3.023 -2.237 1.00 33.52 H new ATOM 0 HA ARG A 42 9.848 3.609 -2.335 1.00 21.40 H new ATOM 0 HB2 ARG A 42 9.101 3.466 -4.813 1.00 4.23 H new ATOM 0 HB3 ARG A 42 8.163 4.912 -4.495 1.00 4.23 H new ATOM 0 HG2 ARG A 42 9.994 6.259 -4.481 1.00 75.31 H new ATOM 0 HG3 ARG A 42 10.969 5.107 -3.590 1.00 75.31 H new ATOM 0 HD2 ARG A 42 11.641 3.960 -5.525 1.00 45.32 H new ATOM 0 HD3 ARG A 42 10.247 4.483 -6.450 1.00 45.32 H new ATOM 0 HE ARG A 42 12.784 5.874 -6.186 1.00 1.52 H new ATOM 0 HH11 ARG A 42 9.313 6.306 -6.664 1.00 22.23 H new ATOM 0 HH12 ARG A 42 9.503 7.845 -7.509 1.00 22.23 H new ATOM 0 HH21 ARG A 42 13.021 7.853 -7.269 1.00 70.33 H new ATOM 0 HH22 ARG A 42 11.595 8.718 -7.850 1.00 70.33 H new ATOM 549 N GLY A 43 7.595 4.798 -0.862 1.00 35.23 N ATOM 550 CA GLY A 43 7.062 5.839 -0.004 1.00 3.24 C ATOM 551 C GLY A 43 8.128 6.474 0.866 1.00 5.24 C ATOM 552 O GLY A 43 9.300 6.100 0.799 1.00 50.32 O ATOM 0 H GLY A 43 7.319 3.850 -0.607 1.00 35.23 H new ATOM 0 HA2 GLY A 43 6.593 6.608 -0.618 1.00 3.24 H new ATOM 0 HA3 GLY A 43 6.282 5.419 0.631 1.00 3.24 H new ATOM 556 N CYS A 44 7.724 7.439 1.685 1.00 64.22 N ATOM 557 CA CYS A 44 8.652 8.131 2.570 1.00 23.22 C ATOM 558 C CYS A 44 8.657 7.495 3.958 1.00 52.23 C ATOM 559 O CYS A 44 9.621 6.837 4.347 1.00 62.30 O ATOM 560 CB CYS A 44 8.283 9.612 2.677 1.00 75.12 C ATOM 561 SG CYS A 44 7.938 10.409 1.076 1.00 72.21 S ATOM 0 H CYS A 44 6.758 7.760 1.754 1.00 64.22 H new ATOM 0 HA CYS A 44 9.652 8.044 2.145 1.00 23.22 H new ATOM 0 HB2 CYS A 44 7.406 9.712 3.317 1.00 75.12 H new ATOM 0 HB3 CYS A 44 9.098 10.144 3.168 1.00 75.12 H new