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 170:sc= -0.37 USER MOD Set 1.2: A 40 GLN : amide:sc= -2.1 K(o=-2.5,f=-6.5!) USER MOD Set 2.1: A 1 ALA N :NH3+ 146:sc= -0.577 (180deg=0) USER MOD Set 2.2: A 2 GLN : amide:sc= -0.655 K(o=-1.2,f=1.2) USER MOD Single : A 7 GLN : amide:sc= -0.0489 K(o=-0.049,f=-1.5) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0.124 K(o=0.12,f=-1.9!) 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= 0.117 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -44:sc= 0.438 USER MOD Single : A 38 GLN : amide:sc= -0.235 X(o=-0.23,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.928 5.822 6.628 1.00 3.33 N ATOM 2 CA ALA A 1 -4.828 4.685 6.769 1.00 31.23 C ATOM 3 C ALA A 1 -5.788 4.595 5.588 1.00 35.11 C ATOM 4 O ALA A 1 -6.936 5.033 5.675 1.00 23.52 O ATOM 5 CB ALA A 1 -5.603 4.782 8.075 1.00 25.44 C ATOM 0 H1 ALA A 1 -3.717 6.217 7.567 1.00 3.33 H new ATOM 0 H2 ALA A 1 -3.044 5.511 6.177 1.00 3.33 H new ATOM 0 H3 ALA A 1 -4.379 6.551 6.039 1.00 3.33 H new ATOM 0 HA ALA A 1 -4.225 3.777 6.784 1.00 31.23 H new ATOM 0 HB1 ALA A 1 -6.271 3.926 8.166 1.00 25.44 H new ATOM 0 HB2 ALA A 1 -4.905 4.789 8.912 1.00 25.44 H new ATOM 0 HB3 ALA A 1 -6.188 5.701 8.083 1.00 25.44 H new ATOM 11 N GLN A 2 -5.312 4.026 4.485 1.00 72.44 N ATOM 12 CA GLN A 2 -6.129 3.882 3.285 1.00 43.23 C ATOM 13 C GLN A 2 -5.941 2.503 2.661 1.00 63.11 C ATOM 14 O GLN A 2 -4.857 1.923 2.731 1.00 73.11 O ATOM 15 CB GLN A 2 -5.777 4.968 2.269 1.00 61.33 C ATOM 16 CG GLN A 2 -4.281 5.145 2.061 1.00 65.02 C ATOM 17 CD GLN A 2 -3.782 6.497 2.534 1.00 31.50 C ATOM 18 OE1 GLN A 2 -3.793 7.473 1.783 1.00 11.45 O ATOM 19 NE2 GLN A 2 -3.339 6.560 3.784 1.00 50.44 N ATOM 0 H GLN A 2 -4.365 3.657 4.397 1.00 72.44 H new ATOM 0 HA GLN A 2 -7.175 3.991 3.573 1.00 43.23 H new ATOM 0 HB2 GLN A 2 -6.242 4.725 1.314 1.00 61.33 H new ATOM 0 HB3 GLN A 2 -6.204 5.915 2.599 1.00 61.33 H new ATOM 0 HG2 GLN A 2 -3.748 4.358 2.595 1.00 65.02 H new ATOM 0 HG3 GLN A 2 -4.049 5.026 1.003 1.00 65.02 H new ATOM 0 HE21 GLN A 2 -3.348 5.726 4.371 1.00 50.44 H new ATOM 0 HE22 GLN A 2 -2.989 7.443 4.157 1.00 50.44 H new ATOM 28 N ARG A 3 -7.002 1.986 2.051 1.00 10.11 N ATOM 29 CA ARG A 3 -6.953 0.674 1.416 1.00 25.14 C ATOM 30 C ARG A 3 -6.702 0.806 -0.083 1.00 35.11 C ATOM 31 O ARG A 3 -7.190 1.736 -0.726 1.00 15.43 O ATOM 32 CB ARG A 3 -8.259 -0.083 1.661 1.00 12.03 C ATOM 33 CG ARG A 3 -8.595 -0.259 3.133 1.00 33.25 C ATOM 34 CD ARG A 3 -7.986 -1.535 3.694 1.00 13.20 C ATOM 35 NE ARG A 3 -8.936 -2.644 3.688 1.00 21.45 N ATOM 36 CZ ARG A 3 -9.995 -2.709 4.486 1.00 13.42 C ATOM 37 NH1 ARG A 3 -10.239 -1.733 5.350 1.00 52.24 N ATOM 38 NH2 ARG A 3 -10.814 -3.751 4.421 1.00 32.12 N ATOM 0 H ARG A 3 -7.905 2.455 1.983 1.00 10.11 H new ATOM 0 HA ARG A 3 -6.129 0.114 1.857 1.00 25.14 H new ATOM 0 HB2 ARG A 3 -9.075 0.450 1.172 1.00 12.03 H new ATOM 0 HB3 ARG A 3 -8.193 -1.065 1.192 1.00 12.03 H new ATOM 0 HG2 ARG A 3 -8.228 0.599 3.696 1.00 33.25 H new ATOM 0 HG3 ARG A 3 -9.677 -0.284 3.260 1.00 33.25 H new ATOM 0 HD2 ARG A 3 -7.109 -1.806 3.107 1.00 13.20 H new ATOM 0 HD3 ARG A 3 -7.645 -1.356 4.714 1.00 13.20 H new ATOM 0 HE ARG A 3 -8.777 -3.411 3.035 1.00 21.45 H new ATOM 0 HH11 ARG A 3 -9.612 -0.930 5.403 1.00 52.24 H new ATOM 0 HH12 ARG A 3 -11.053 -1.785 5.962 1.00 52.24 H new ATOM 0 HH21 ARG A 3 -10.630 -4.503 3.757 1.00 32.12 H new ATOM 0 HH22 ARG A 3 -11.627 -3.800 5.035 1.00 32.12 H new ATOM 52 N CYS A 4 -5.936 -0.130 -0.635 1.00 11.53 N ATOM 53 CA CYS A 4 -5.619 -0.119 -2.058 1.00 3.43 C ATOM 54 C CYS A 4 -5.620 -1.535 -2.625 1.00 32.14 C ATOM 55 O CYS A 4 -5.977 -2.491 -1.937 1.00 23.44 O ATOM 56 CB CYS A 4 -4.255 0.534 -2.292 1.00 40.32 C ATOM 57 SG CYS A 4 -2.954 -0.027 -1.147 1.00 32.12 S ATOM 0 H CYS A 4 -5.523 -0.906 -0.118 1.00 11.53 H new ATOM 0 HA CYS A 4 -6.386 0.461 -2.572 1.00 3.43 H new ATOM 0 HB2 CYS A 4 -3.937 0.329 -3.314 1.00 40.32 H new ATOM 0 HB3 CYS A 4 -4.362 1.615 -2.202 1.00 40.32 H new ATOM 62 N GLY A 5 -5.219 -1.662 -3.887 1.00 52.11 N ATOM 63 CA GLY A 5 -5.182 -2.963 -4.527 1.00 31.44 C ATOM 64 C GLY A 5 -6.558 -3.586 -4.656 1.00 33.21 C ATOM 65 O GLY A 5 -7.555 -2.879 -4.804 1.00 62.20 O ATOM 0 H GLY A 5 -4.919 -0.886 -4.477 1.00 52.11 H new ATOM 0 HA2 GLY A 5 -4.737 -2.865 -5.517 1.00 31.44 H new ATOM 0 HA3 GLY A 5 -4.538 -3.629 -3.953 1.00 31.44 H new ATOM 69 N ASP A 6 -6.613 -4.912 -4.602 1.00 71.03 N ATOM 70 CA ASP A 6 -7.878 -5.630 -4.716 1.00 41.01 C ATOM 71 C ASP A 6 -8.847 -5.199 -3.620 1.00 13.42 C ATOM 72 O ASP A 6 -10.058 -5.376 -3.745 1.00 3.52 O ATOM 73 CB ASP A 6 -7.641 -7.139 -4.640 1.00 0.15 C ATOM 74 CG ASP A 6 -8.931 -7.921 -4.486 1.00 64.41 C ATOM 75 OD1 ASP A 6 -9.467 -7.966 -3.359 1.00 4.10 O ATOM 76 OD2 ASP A 6 -9.404 -8.487 -5.493 1.00 63.31 O ATOM 0 H ASP A 6 -5.797 -5.512 -4.480 1.00 71.03 H new ATOM 0 HA ASP A 6 -8.320 -5.388 -5.683 1.00 41.01 H new ATOM 0 HB2 ASP A 6 -7.125 -7.469 -5.542 1.00 0.15 H new ATOM 0 HB3 ASP A 6 -6.984 -7.359 -3.799 1.00 0.15 H new ATOM 82 N GLN A 7 -8.305 -4.634 -2.546 1.00 52.33 N ATOM 83 CA GLN A 7 -9.123 -4.180 -1.427 1.00 71.44 C ATOM 84 C GLN A 7 -9.729 -2.810 -1.716 1.00 31.11 C ATOM 85 O GLN A 7 -10.457 -2.257 -0.893 1.00 64.33 O ATOM 86 CB GLN A 7 -8.286 -4.120 -0.148 1.00 41.51 C ATOM 87 CG GLN A 7 -7.942 -5.488 0.419 1.00 73.21 C ATOM 88 CD GLN A 7 -9.007 -6.015 1.360 1.00 74.15 C ATOM 89 OE1 GLN A 7 -10.068 -5.411 1.515 1.00 50.04 O ATOM 90 NE2 GLN A 7 -8.729 -7.148 1.994 1.00 72.50 N ATOM 0 H GLN A 7 -7.304 -4.480 -2.427 1.00 52.33 H new ATOM 0 HA GLN A 7 -9.934 -4.895 -1.289 1.00 71.44 H new ATOM 0 HB2 GLN A 7 -7.363 -3.578 -0.353 1.00 41.51 H new ATOM 0 HB3 GLN A 7 -8.829 -3.550 0.605 1.00 41.51 H new ATOM 0 HG2 GLN A 7 -7.806 -6.193 -0.401 1.00 73.21 H new ATOM 0 HG3 GLN A 7 -6.991 -5.429 0.949 1.00 73.21 H new ATOM 0 HE21 GLN A 7 -7.836 -7.615 1.835 1.00 72.50 H new ATOM 0 HE22 GLN A 7 -9.408 -7.551 2.640 1.00 72.50 H new ATOM 99 N ALA A 8 -9.423 -2.270 -2.891 1.00 23.21 N ATOM 100 CA ALA A 8 -9.939 -0.966 -3.290 1.00 43.42 C ATOM 101 C ALA A 8 -10.329 -0.958 -4.764 1.00 70.54 C ATOM 102 O ALA A 8 -10.181 0.055 -5.449 1.00 23.14 O ATOM 103 CB ALA A 8 -8.910 0.118 -3.008 1.00 25.20 C ATOM 0 H ALA A 8 -8.820 -2.715 -3.583 1.00 23.21 H new ATOM 0 HA ALA A 8 -10.835 -0.762 -2.703 1.00 43.42 H new ATOM 0 HB1 ALA A 8 -9.309 1.086 -3.311 1.00 25.20 H new ATOM 0 HB2 ALA A 8 -8.684 0.136 -1.942 1.00 25.20 H new ATOM 0 HB3 ALA A 8 -7.999 -0.090 -3.569 1.00 25.20 H new ATOM 109 N ARG A 9 -10.828 -2.091 -5.246 1.00 32.13 N ATOM 110 CA ARG A 9 -11.237 -2.214 -6.639 1.00 72.53 C ATOM 111 C ARG A 9 -10.066 -1.930 -7.577 1.00 52.52 C ATOM 112 O ARG A 9 -10.254 -1.437 -8.688 1.00 34.20 O ATOM 113 CB ARG A 9 -12.389 -1.255 -6.941 1.00 54.34 C ATOM 114 CG ARG A 9 -13.176 -1.621 -8.189 1.00 55.40 C ATOM 115 CD ARG A 9 -14.667 -1.390 -7.996 1.00 1.32 C ATOM 116 NE ARG A 9 -15.472 -2.274 -8.836 1.00 45.24 N ATOM 117 CZ ARG A 9 -15.688 -3.555 -8.559 1.00 22.40 C ATOM 118 NH1 ARG A 9 -15.162 -4.099 -7.470 1.00 11.33 N ATOM 119 NH2 ARG A 9 -16.431 -4.295 -9.373 1.00 44.33 N ATOM 0 H ARG A 9 -10.959 -2.937 -4.692 1.00 32.13 H new ATOM 0 HA ARG A 9 -11.573 -3.238 -6.804 1.00 72.53 H new ATOM 0 HB2 ARG A 9 -13.067 -1.235 -6.088 1.00 54.34 H new ATOM 0 HB3 ARG A 9 -11.991 -0.247 -7.056 1.00 54.34 H new ATOM 0 HG2 ARG A 9 -12.821 -1.027 -9.031 1.00 55.40 H new ATOM 0 HG3 ARG A 9 -12.998 -2.667 -8.439 1.00 55.40 H new ATOM 0 HD2 ARG A 9 -14.926 -1.550 -6.949 1.00 1.32 H new ATOM 0 HD3 ARG A 9 -14.906 -0.352 -8.229 1.00 1.32 H new ATOM 0 HE ARG A 9 -15.891 -1.886 -9.681 1.00 45.24 H new ATOM 0 HH11 ARG A 9 -14.590 -3.533 -6.843 1.00 11.33 H new ATOM 0 HH12 ARG A 9 -15.329 -5.083 -7.260 1.00 11.33 H new ATOM 0 HH21 ARG A 9 -16.836 -3.880 -10.212 1.00 44.33 H new ATOM 0 HH22 ARG A 9 -16.596 -5.279 -9.160 1.00 44.33 H new ATOM 133 N GLY A 10 -8.859 -2.246 -7.120 1.00 11.34 N ATOM 134 CA GLY A 10 -7.676 -2.018 -7.930 1.00 65.13 C ATOM 135 C GLY A 10 -7.215 -0.574 -7.889 1.00 42.23 C ATOM 136 O GLY A 10 -6.543 -0.104 -8.806 1.00 41.34 O ATOM 0 H GLY A 10 -8.679 -2.656 -6.204 1.00 11.34 H new ATOM 0 HA2 GLY A 10 -6.870 -2.664 -7.581 1.00 65.13 H new ATOM 0 HA3 GLY A 10 -7.886 -2.300 -8.962 1.00 65.13 H new ATOM 140 N ALA A 11 -7.580 0.132 -6.823 1.00 1.02 N ATOM 141 CA ALA A 11 -7.199 1.530 -6.666 1.00 64.41 C ATOM 142 C ALA A 11 -5.758 1.656 -6.185 1.00 22.55 C ATOM 143 O ALA A 11 -5.348 0.986 -5.236 1.00 71.22 O ATOM 144 CB ALA A 11 -8.143 2.229 -5.700 1.00 55.54 C ATOM 0 H ALA A 11 -8.139 -0.242 -6.056 1.00 1.02 H new ATOM 0 HA ALA A 11 -7.272 2.012 -7.641 1.00 64.41 H new ATOM 0 HB1 ALA A 11 -7.846 3.272 -5.592 1.00 55.54 H new ATOM 0 HB2 ALA A 11 -9.161 2.179 -6.086 1.00 55.54 H new ATOM 0 HB3 ALA A 11 -8.099 1.737 -4.728 1.00 55.54 H new ATOM 150 N LYS A 12 -4.992 2.519 -6.844 1.00 34.20 N ATOM 151 CA LYS A 12 -3.595 2.734 -6.484 1.00 14.34 C ATOM 152 C LYS A 12 -3.457 3.911 -5.523 1.00 32.25 C ATOM 153 O LYS A 12 -4.356 4.743 -5.412 1.00 42.33 O ATOM 154 CB LYS A 12 -2.756 2.984 -7.738 1.00 70.31 C ATOM 155 CG LYS A 12 -2.903 1.903 -8.795 1.00 30.12 C ATOM 156 CD LYS A 12 -2.536 0.533 -8.246 1.00 71.23 C ATOM 157 CE LYS A 12 -1.926 -0.353 -9.321 1.00 63.43 C ATOM 158 NZ LYS A 12 -2.162 -1.797 -9.049 1.00 4.14 N ATOM 0 H LYS A 12 -5.315 3.081 -7.631 1.00 34.20 H new ATOM 0 HA LYS A 12 -3.231 1.835 -5.985 1.00 14.34 H new ATOM 0 HB2 LYS A 12 -3.041 3.943 -8.170 1.00 70.31 H new ATOM 0 HB3 LYS A 12 -1.707 3.061 -7.453 1.00 70.31 H new ATOM 0 HG2 LYS A 12 -3.930 1.887 -9.160 1.00 30.12 H new ATOM 0 HG3 LYS A 12 -2.266 2.137 -9.648 1.00 30.12 H new ATOM 0 HD2 LYS A 12 -1.830 0.647 -7.423 1.00 71.23 H new ATOM 0 HD3 LYS A 12 -3.426 0.053 -7.839 1.00 71.23 H new ATOM 0 HE2 LYS A 12 -2.350 -0.092 -10.291 1.00 63.43 H new ATOM 0 HE3 LYS A 12 -0.854 -0.165 -9.381 1.00 63.43 H new ATOM 0 HZ1 LYS A 12 -1.731 -2.367 -9.804 1.00 4.14 H new ATOM 0 HZ2 LYS A 12 -1.735 -2.052 -8.136 1.00 4.14 H new ATOM 0 HZ3 LYS A 12 -3.185 -1.982 -9.017 1.00 4.14 H new ATOM 172 N CYS A 13 -2.324 3.972 -4.831 1.00 43.15 N ATOM 173 CA CYS A 13 -2.066 5.047 -3.881 1.00 43.22 C ATOM 174 C CYS A 13 -1.054 6.041 -4.445 1.00 23.12 C ATOM 175 O CYS A 13 -0.278 5.730 -5.348 1.00 74.05 O ATOM 176 CB CYS A 13 -1.553 4.475 -2.558 1.00 22.10 C ATOM 177 SG CYS A 13 -2.862 3.827 -1.470 1.00 45.21 S ATOM 0 H CYS A 13 -1.570 3.289 -4.911 1.00 43.15 H new ATOM 0 HA CYS A 13 -3.004 5.573 -3.702 1.00 43.22 H new ATOM 0 HB2 CYS A 13 -0.844 3.675 -2.771 1.00 22.10 H new ATOM 0 HB3 CYS A 13 -1.006 5.253 -2.026 1.00 22.10 H new ATOM 182 N PRO A 14 -1.061 7.267 -3.899 1.00 2.22 N ATOM 183 CA PRO A 14 -0.150 8.330 -4.330 1.00 72.14 C ATOM 184 C PRO A 14 1.296 8.054 -3.931 1.00 11.41 C ATOM 185 O PRO A 14 1.607 6.993 -3.391 1.00 23.30 O ATOM 186 CB PRO A 14 -0.678 9.568 -3.601 1.00 50.34 C ATOM 187 CG PRO A 14 -1.378 9.030 -2.401 1.00 1.43 C ATOM 188 CD PRO A 14 -1.958 7.707 -2.818 1.00 1.12 C ATOM 0 HA PRO A 14 -0.130 8.433 -5.415 1.00 72.14 H new ATOM 0 HB2 PRO A 14 0.134 10.238 -3.319 1.00 50.34 H new ATOM 0 HB3 PRO A 14 -1.358 10.140 -4.233 1.00 50.34 H new ATOM 0 HG2 PRO A 14 -0.686 8.907 -1.568 1.00 1.43 H new ATOM 0 HG3 PRO A 14 -2.161 9.711 -2.068 1.00 1.43 H new ATOM 0 HD2 PRO A 14 -1.971 6.996 -1.992 1.00 1.12 H new ATOM 0 HD3 PRO A 14 -2.986 7.811 -3.166 1.00 1.12 H new ATOM 196 N ASN A 15 2.173 9.015 -4.200 1.00 2.31 N ATOM 197 CA ASN A 15 3.587 8.874 -3.867 1.00 75.14 C ATOM 198 C ASN A 15 3.824 9.127 -2.381 1.00 30.33 C ATOM 199 O ASN A 15 2.923 9.560 -1.662 1.00 20.53 O ATOM 200 CB ASN A 15 4.427 9.842 -4.702 1.00 61.33 C ATOM 201 CG ASN A 15 3.985 9.889 -6.152 1.00 71.25 C ATOM 202 OD1 ASN A 15 2.943 10.459 -6.476 1.00 73.54 O ATOM 203 ND2 ASN A 15 4.778 9.288 -7.031 1.00 70.13 N ATOM 0 H ASN A 15 1.931 9.899 -4.647 1.00 2.31 H new ATOM 0 HA ASN A 15 3.889 7.852 -4.095 1.00 75.14 H new ATOM 0 HB2 ASN A 15 4.359 10.841 -4.272 1.00 61.33 H new ATOM 0 HB3 ASN A 15 5.474 9.544 -4.654 1.00 61.33 H new ATOM 0 HD21 ASN A 15 4.533 9.286 -8.021 1.00 70.13 H new ATOM 0 HD22 ASN A 15 5.632 8.828 -6.716 1.00 70.13 H new ATOM 210 N CYS A 16 5.043 8.855 -1.928 1.00 21.20 N ATOM 211 CA CYS A 16 5.401 9.053 -0.529 1.00 72.11 C ATOM 212 C CYS A 16 4.630 8.092 0.372 1.00 74.52 C ATOM 213 O CYS A 16 4.622 8.239 1.595 1.00 74.45 O ATOM 214 CB CYS A 16 5.122 10.497 -0.109 1.00 44.04 C ATOM 215 SG CYS A 16 5.980 11.007 1.415 1.00 70.53 S ATOM 0 H CYS A 16 5.800 8.497 -2.510 1.00 21.20 H new ATOM 0 HA CYS A 16 6.466 8.849 -0.421 1.00 72.11 H new ATOM 0 HB2 CYS A 16 5.417 11.163 -0.920 1.00 44.04 H new ATOM 0 HB3 CYS A 16 4.048 10.622 0.032 1.00 44.04 H new ATOM 220 N LEU A 17 3.983 7.107 -0.242 1.00 41.43 N ATOM 221 CA LEU A 17 3.208 6.121 0.503 1.00 11.23 C ATOM 222 C LEU A 17 3.504 4.708 0.007 1.00 54.42 C ATOM 223 O LEU A 17 3.996 4.520 -1.106 1.00 11.01 O ATOM 224 CB LEU A 17 1.712 6.415 0.375 1.00 62.31 C ATOM 225 CG LEU A 17 0.814 5.807 1.453 1.00 43.52 C ATOM 226 CD1 LEU A 17 1.051 6.489 2.792 1.00 74.35 C ATOM 227 CD2 LEU A 17 -0.649 5.913 1.050 1.00 13.51 C ATOM 0 H LEU A 17 3.980 6.970 -1.253 1.00 41.43 H new ATOM 0 HA LEU A 17 3.496 6.187 1.552 1.00 11.23 H new ATOM 0 HB2 LEU A 17 1.573 7.496 0.382 1.00 62.31 H new ATOM 0 HB3 LEU A 17 1.373 6.056 -0.597 1.00 62.31 H new ATOM 0 HG LEU A 17 1.066 4.752 1.556 1.00 43.52 H new ATOM 0 HD11 LEU A 17 0.403 6.043 3.547 1.00 74.35 H new ATOM 0 HD12 LEU A 17 2.093 6.361 3.086 1.00 74.35 H new ATOM 0 HD13 LEU A 17 0.827 7.552 2.704 1.00 74.35 H new ATOM 0 HD21 LEU A 17 -1.274 5.475 1.829 1.00 13.51 H new ATOM 0 HD22 LEU A 17 -0.915 6.962 0.918 1.00 13.51 H new ATOM 0 HD23 LEU A 17 -0.808 5.378 0.114 1.00 13.51 H new ATOM 239 N CYS A 18 3.199 3.718 0.839 1.00 53.33 N ATOM 240 CA CYS A 18 3.429 2.323 0.485 1.00 20.22 C ATOM 241 C CYS A 18 2.129 1.527 0.533 1.00 12.31 C ATOM 242 O CYS A 18 1.341 1.660 1.470 1.00 74.04 O ATOM 243 CB CYS A 18 4.457 1.699 1.431 1.00 44.32 C ATOM 244 SG CYS A 18 6.065 2.554 1.452 1.00 42.32 S ATOM 0 H CYS A 18 2.792 3.856 1.764 1.00 53.33 H new ATOM 0 HA CYS A 18 3.815 2.292 -0.534 1.00 20.22 H new ATOM 0 HB2 CYS A 18 4.048 1.693 2.441 1.00 44.32 H new ATOM 0 HB3 CYS A 18 4.614 0.659 1.144 1.00 44.32 H new ATOM 249 N CYS A 19 1.909 0.700 -0.484 1.00 3.15 N ATOM 250 CA CYS A 19 0.705 -0.118 -0.560 1.00 3.05 C ATOM 251 C CYS A 19 1.002 -1.562 -0.164 1.00 51.22 C ATOM 252 O CYS A 19 1.657 -2.296 -0.902 1.00 31.01 O ATOM 253 CB CYS A 19 0.122 -0.074 -1.973 1.00 23.02 C ATOM 254 SG CYS A 19 -1.492 -0.904 -2.138 1.00 63.32 S ATOM 0 H CYS A 19 2.550 0.579 -1.268 1.00 3.15 H new ATOM 0 HA CYS A 19 -0.025 0.289 0.140 1.00 3.05 H new ATOM 0 HB2 CYS A 19 0.016 0.967 -2.279 1.00 23.02 H new ATOM 0 HB3 CYS A 19 0.829 -0.538 -2.661 1.00 23.02 H new ATOM 259 N GLY A 20 0.514 -1.962 1.006 1.00 71.02 N ATOM 260 CA GLY A 20 0.737 -3.315 1.479 1.00 55.01 C ATOM 261 C GLY A 20 0.045 -4.352 0.616 1.00 25.43 C ATOM 262 O GLY A 20 -1.097 -4.162 0.199 1.00 52.44 O ATOM 0 H GLY A 20 -0.032 -1.373 1.635 1.00 71.02 H new ATOM 0 HA2 GLY A 20 1.808 -3.518 1.498 1.00 55.01 H new ATOM 0 HA3 GLY A 20 0.378 -3.402 2.505 1.00 55.01 H new ATOM 266 N LYS A 21 0.739 -5.453 0.346 1.00 44.42 N ATOM 267 CA LYS A 21 0.186 -6.524 -0.473 1.00 21.22 C ATOM 268 C LYS A 21 -1.246 -6.844 -0.056 1.00 30.23 C ATOM 269 O LYS A 21 -2.066 -7.253 -0.879 1.00 51.41 O ATOM 270 CB LYS A 21 1.053 -7.780 -0.360 1.00 30.50 C ATOM 271 CG LYS A 21 0.710 -8.852 -1.380 1.00 55.45 C ATOM 272 CD LYS A 21 1.017 -10.243 -0.853 1.00 73.23 C ATOM 273 CE LYS A 21 2.048 -10.951 -1.720 1.00 4.30 C ATOM 274 NZ LYS A 21 3.439 -10.565 -1.352 1.00 73.21 N ATOM 0 H LYS A 21 1.686 -5.626 0.683 1.00 44.42 H new ATOM 0 HA LYS A 21 0.178 -6.187 -1.510 1.00 21.22 H new ATOM 0 HB2 LYS A 21 2.100 -7.500 -0.478 1.00 30.50 H new ATOM 0 HB3 LYS A 21 0.945 -8.196 0.642 1.00 30.50 H new ATOM 0 HG2 LYS A 21 -0.347 -8.785 -1.638 1.00 55.45 H new ATOM 0 HG3 LYS A 21 1.273 -8.677 -2.296 1.00 55.45 H new ATOM 0 HD2 LYS A 21 1.387 -10.173 0.170 1.00 73.23 H new ATOM 0 HD3 LYS A 21 0.100 -10.832 -0.821 1.00 73.23 H new ATOM 0 HE2 LYS A 21 1.931 -12.030 -1.617 1.00 4.30 H new ATOM 0 HE3 LYS A 21 1.869 -10.710 -2.768 1.00 4.30 H new ATOM 0 HZ1 LYS A 21 4.112 -11.068 -1.965 1.00 73.21 H new ATOM 0 HZ2 LYS A 21 3.559 -9.539 -1.475 1.00 73.21 H new ATOM 0 HZ3 LYS A 21 3.618 -10.818 -0.359 1.00 73.21 H new ATOM 288 N TYR A 22 -1.540 -6.655 1.225 1.00 41.11 N ATOM 289 CA TYR A 22 -2.873 -6.925 1.751 1.00 43.44 C ATOM 290 C TYR A 22 -3.804 -5.742 1.506 1.00 53.25 C ATOM 291 O TYR A 22 -4.637 -5.407 2.348 1.00 61.15 O ATOM 292 CB TYR A 22 -2.802 -7.229 3.248 1.00 4.13 C ATOM 293 CG TYR A 22 -1.947 -8.432 3.582 1.00 53.42 C ATOM 294 CD1 TYR A 22 -2.472 -9.717 3.527 1.00 14.02 C ATOM 295 CD2 TYR A 22 -0.616 -8.283 3.951 1.00 43.43 C ATOM 296 CE1 TYR A 22 -1.695 -10.819 3.831 1.00 53.21 C ATOM 297 CE2 TYR A 22 0.168 -9.378 4.256 1.00 34.04 C ATOM 298 CZ TYR A 22 -0.377 -10.644 4.194 1.00 0.24 C ATOM 299 OH TYR A 22 0.401 -11.738 4.497 1.00 4.34 O ATOM 0 H TYR A 22 -0.874 -6.316 1.919 1.00 41.11 H new ATOM 0 HA TYR A 22 -3.273 -7.794 1.229 1.00 43.44 H new ATOM 0 HB2 TYR A 22 -2.407 -6.357 3.769 1.00 4.13 H new ATOM 0 HB3 TYR A 22 -3.811 -7.395 3.625 1.00 4.13 H new ATOM 0 HD1 TYR A 22 -3.504 -9.857 3.242 1.00 14.02 H new ATOM 0 HD2 TYR A 22 -0.187 -7.293 4.000 1.00 43.43 H new ATOM 0 HE1 TYR A 22 -2.118 -11.812 3.784 1.00 53.21 H new ATOM 0 HE2 TYR A 22 1.201 -9.244 4.541 1.00 34.04 H new ATOM 0 HH TYR A 22 1.305 -11.442 4.732 1.00 4.34 H new ATOM 309 N GLY A 23 -3.659 -5.113 0.344 1.00 62.24 N ATOM 310 CA GLY A 23 -4.493 -3.974 0.007 1.00 74.03 C ATOM 311 C GLY A 23 -4.594 -2.973 1.140 1.00 63.13 C ATOM 312 O GLY A 23 -5.675 -2.461 1.431 1.00 42.34 O ATOM 0 H GLY A 23 -2.979 -5.372 -0.370 1.00 62.24 H new ATOM 0 HA2 GLY A 23 -4.087 -3.479 -0.875 1.00 74.03 H new ATOM 0 HA3 GLY A 23 -5.492 -4.324 -0.255 1.00 74.03 H new ATOM 316 N PHE A 24 -3.465 -2.693 1.783 1.00 74.32 N ATOM 317 CA PHE A 24 -3.431 -1.748 2.893 1.00 13.24 C ATOM 318 C PHE A 24 -2.326 -0.715 2.695 1.00 24.43 C ATOM 319 O PHE A 24 -1.143 -1.013 2.870 1.00 31.42 O ATOM 320 CB PHE A 24 -3.221 -2.489 4.215 1.00 10.14 C ATOM 321 CG PHE A 24 -3.552 -1.663 5.425 1.00 61.42 C ATOM 322 CD1 PHE A 24 -2.746 -0.598 5.793 1.00 23.03 C ATOM 323 CD2 PHE A 24 -4.668 -1.951 6.193 1.00 21.31 C ATOM 324 CE1 PHE A 24 -3.047 0.165 6.906 1.00 62.13 C ATOM 325 CE2 PHE A 24 -4.974 -1.191 7.306 1.00 31.23 C ATOM 326 CZ PHE A 24 -4.162 -0.133 7.664 1.00 11.14 C ATOM 0 H PHE A 24 -2.561 -3.107 1.554 1.00 74.32 H new ATOM 0 HA PHE A 24 -4.388 -1.228 2.924 1.00 13.24 H new ATOM 0 HB2 PHE A 24 -3.837 -3.389 4.220 1.00 10.14 H new ATOM 0 HB3 PHE A 24 -2.182 -2.813 4.279 1.00 10.14 H new ATOM 0 HD1 PHE A 24 -1.873 -0.361 5.204 1.00 23.03 H new ATOM 0 HD2 PHE A 24 -5.306 -2.778 5.919 1.00 21.31 H new ATOM 0 HE1 PHE A 24 -2.411 0.993 7.182 1.00 62.13 H new ATOM 0 HE2 PHE A 24 -5.848 -1.425 7.896 1.00 31.23 H new ATOM 0 HZ PHE A 24 -4.399 0.460 8.535 1.00 11.14 H new ATOM 336 N CYS A 25 -2.718 0.499 2.328 1.00 71.31 N ATOM 337 CA CYS A 25 -1.762 1.577 2.104 1.00 74.33 C ATOM 338 C CYS A 25 -1.474 2.327 3.401 1.00 21.53 C ATOM 339 O CYS A 25 -2.385 2.837 4.052 1.00 13.12 O ATOM 340 CB CYS A 25 -2.295 2.548 1.048 1.00 63.43 C ATOM 341 SG CYS A 25 -2.052 1.988 -0.669 1.00 5.24 S ATOM 0 H CYS A 25 -3.692 0.762 2.179 1.00 71.31 H new ATOM 0 HA CYS A 25 -0.832 1.136 1.746 1.00 74.33 H new ATOM 0 HB2 CYS A 25 -3.360 2.706 1.220 1.00 63.43 H new ATOM 0 HB3 CYS A 25 -1.805 3.513 1.177 1.00 63.43 H new ATOM 346 N GLY A 26 -0.198 2.390 3.771 1.00 54.51 N ATOM 347 CA GLY A 26 0.188 3.079 4.988 1.00 43.01 C ATOM 348 C GLY A 26 1.561 3.712 4.886 1.00 62.03 C ATOM 349 O GLY A 26 2.056 3.962 3.787 1.00 23.11 O ATOM 0 H GLY A 26 0.575 1.976 3.249 1.00 54.51 H new ATOM 0 HA2 GLY A 26 -0.548 3.850 5.214 1.00 43.01 H new ATOM 0 HA3 GLY A 26 0.177 2.374 5.820 1.00 43.01 H new ATOM 353 N SER A 27 2.178 3.974 6.034 1.00 62.24 N ATOM 354 CA SER A 27 3.500 4.588 6.069 1.00 25.45 C ATOM 355 C SER A 27 4.411 3.858 7.052 1.00 22.32 C ATOM 356 O SER A 27 4.039 2.831 7.616 1.00 74.22 O ATOM 357 CB SER A 27 3.391 6.063 6.456 1.00 70.21 C ATOM 358 OG SER A 27 4.602 6.751 6.193 1.00 1.34 O ATOM 0 H SER A 27 1.783 3.771 6.952 1.00 62.24 H new ATOM 0 HA SER A 27 3.935 4.513 5.072 1.00 25.45 H new ATOM 0 HB2 SER A 27 2.577 6.529 5.901 1.00 70.21 H new ATOM 0 HB3 SER A 27 3.144 6.147 7.514 1.00 70.21 H new ATOM 0 HG SER A 27 4.505 7.692 6.448 1.00 1.34 H new ATOM 364 N GLY A 28 5.610 4.399 7.251 1.00 61.00 N ATOM 365 CA GLY A 28 6.557 3.788 8.165 1.00 13.55 C ATOM 366 C GLY A 28 7.157 2.511 7.611 1.00 14.10 C ATOM 367 O GLY A 28 6.591 1.892 6.710 1.00 74.43 O ATOM 0 H GLY A 28 5.942 5.249 6.795 1.00 61.00 H new ATOM 0 HA2 GLY A 28 7.356 4.497 8.382 1.00 13.55 H new ATOM 0 HA3 GLY A 28 6.058 3.571 9.109 1.00 13.55 H new ATOM 371 N ASP A 29 8.305 2.117 8.148 1.00 21.30 N ATOM 372 CA ASP A 29 8.983 0.905 7.701 1.00 53.20 C ATOM 373 C ASP A 29 8.130 -0.329 7.978 1.00 51.12 C ATOM 374 O ASP A 29 8.365 -1.396 7.414 1.00 14.53 O ATOM 375 CB ASP A 29 10.339 0.769 8.395 1.00 30.04 C ATOM 376 CG ASP A 29 11.500 0.967 7.440 1.00 61.02 C ATOM 377 OD1 ASP A 29 12.346 1.846 7.708 1.00 10.13 O ATOM 378 OD2 ASP A 29 11.563 0.242 6.425 1.00 61.44 O ATOM 0 H ASP A 29 8.787 2.619 8.894 1.00 21.30 H new ATOM 0 HA ASP A 29 9.140 0.982 6.625 1.00 53.20 H new ATOM 0 HB2 ASP A 29 10.406 1.500 9.201 1.00 30.04 H new ATOM 0 HB3 ASP A 29 10.413 -0.218 8.852 1.00 30.04 H new ATOM 384 N ALA A 30 7.139 -0.173 8.851 1.00 32.41 N ATOM 385 CA ALA A 30 6.250 -1.274 9.202 1.00 22.41 C ATOM 386 C ALA A 30 5.499 -1.784 7.977 1.00 32.31 C ATOM 387 O ALA A 30 5.193 -2.973 7.874 1.00 41.51 O ATOM 388 CB ALA A 30 5.271 -0.837 10.280 1.00 0.52 C ATOM 0 H ALA A 30 6.932 0.705 9.328 1.00 32.41 H new ATOM 0 HA ALA A 30 6.858 -2.092 9.589 1.00 22.41 H new ATOM 0 HB1 ALA A 30 4.613 -1.668 10.533 1.00 0.52 H new ATOM 0 HB2 ALA A 30 5.822 -0.527 11.168 1.00 0.52 H new ATOM 0 HB3 ALA A 30 4.675 -0.001 9.913 1.00 0.52 H new ATOM 394 N TYR A 31 5.203 -0.879 7.050 1.00 1.30 N ATOM 395 CA TYR A 31 4.484 -1.237 5.834 1.00 11.32 C ATOM 396 C TYR A 31 5.330 -0.953 4.597 1.00 54.20 C ATOM 397 O TYR A 31 5.061 -1.472 3.513 1.00 71.14 O ATOM 398 CB TYR A 31 3.164 -0.468 5.751 1.00 60.11 C ATOM 399 CG TYR A 31 2.214 -0.770 6.887 1.00 5.13 C ATOM 400 CD1 TYR A 31 2.423 -0.239 8.154 1.00 44.25 C ATOM 401 CD2 TYR A 31 1.107 -1.587 6.695 1.00 31.21 C ATOM 402 CE1 TYR A 31 1.559 -0.513 9.196 1.00 54.32 C ATOM 403 CE2 TYR A 31 0.236 -1.866 7.731 1.00 55.31 C ATOM 404 CZ TYR A 31 0.467 -1.327 8.979 1.00 52.41 C ATOM 405 OH TYR A 31 -0.399 -1.602 10.014 1.00 64.44 O ATOM 0 H TYR A 31 5.450 0.108 7.118 1.00 1.30 H new ATOM 0 HA TYR A 31 4.272 -2.306 5.869 1.00 11.32 H new ATOM 0 HB2 TYR A 31 3.376 0.601 5.741 1.00 60.11 H new ATOM 0 HB3 TYR A 31 2.674 -0.705 4.806 1.00 60.11 H new ATOM 0 HD1 TYR A 31 3.277 0.400 8.327 1.00 44.25 H new ATOM 0 HD2 TYR A 31 0.924 -2.012 5.719 1.00 31.21 H new ATOM 0 HE1 TYR A 31 1.737 -0.092 10.175 1.00 54.32 H new ATOM 0 HE2 TYR A 31 -0.620 -2.502 7.564 1.00 55.31 H new ATOM 0 HH TYR A 31 -1.115 -2.189 9.694 1.00 64.44 H new ATOM 415 N CYS A 32 6.355 -0.125 4.767 1.00 1.40 N ATOM 416 CA CYS A 32 7.243 0.230 3.667 1.00 33.55 C ATOM 417 C CYS A 32 8.412 -0.747 3.574 1.00 53.41 C ATOM 418 O CYS A 32 9.001 -0.926 2.509 1.00 33.35 O ATOM 419 CB CYS A 32 7.769 1.655 3.848 1.00 75.04 C ATOM 420 SG CYS A 32 6.600 2.950 3.324 1.00 52.55 S ATOM 0 H CYS A 32 6.591 0.313 5.657 1.00 1.40 H new ATOM 0 HA CYS A 32 6.672 0.175 2.740 1.00 33.55 H new ATOM 0 HB2 CYS A 32 8.018 1.808 4.898 1.00 75.04 H new ATOM 0 HB3 CYS A 32 8.694 1.764 3.282 1.00 75.04 H new ATOM 425 N GLY A 33 8.741 -1.375 4.699 1.00 35.44 N ATOM 426 CA GLY A 33 9.838 -2.326 4.722 1.00 1.41 C ATOM 427 C GLY A 33 9.630 -3.476 3.757 1.00 70.53 C ATOM 428 O GLY A 33 8.518 -3.700 3.278 1.00 63.31 O ATOM 0 H GLY A 33 8.269 -1.243 5.593 1.00 35.44 H new ATOM 0 HA2 GLY A 33 10.766 -1.811 4.474 1.00 1.41 H new ATOM 0 HA3 GLY A 33 9.952 -2.720 5.732 1.00 1.41 H new ATOM 432 N ALA A 34 10.703 -4.205 3.467 1.00 62.33 N ATOM 433 CA ALA A 34 10.633 -5.337 2.552 1.00 63.00 C ATOM 434 C ALA A 34 10.068 -6.571 3.247 1.00 64.11 C ATOM 435 O ALA A 34 10.717 -7.162 4.109 1.00 41.52 O ATOM 436 CB ALA A 34 12.009 -5.636 1.976 1.00 2.35 C ATOM 0 H ALA A 34 11.631 -4.031 3.853 1.00 62.33 H new ATOM 0 HA ALA A 34 9.960 -5.072 1.737 1.00 63.00 H new ATOM 0 HB1 ALA A 34 11.942 -6.484 1.294 1.00 2.35 H new ATOM 0 HB2 ALA A 34 12.374 -4.763 1.435 1.00 2.35 H new ATOM 0 HB3 ALA A 34 12.698 -5.875 2.786 1.00 2.35 H new ATOM 442 N GLY A 35 8.853 -6.955 2.866 1.00 24.35 N ATOM 443 CA GLY A 35 8.221 -8.117 3.464 1.00 4.13 C ATOM 444 C GLY A 35 6.714 -8.103 3.305 1.00 64.23 C ATOM 445 O GLY A 35 6.073 -9.154 3.313 1.00 52.02 O ATOM 0 H GLY A 35 8.296 -6.482 2.154 1.00 24.35 H new ATOM 0 HA2 GLY A 35 8.623 -9.021 3.007 1.00 4.13 H new ATOM 0 HA3 GLY A 35 8.471 -8.158 4.524 1.00 4.13 H new ATOM 449 N SER A 36 6.147 -6.909 3.162 1.00 32.01 N ATOM 450 CA SER A 36 4.704 -6.763 3.005 1.00 0.51 C ATOM 451 C SER A 36 4.376 -5.688 1.974 1.00 33.30 C ATOM 452 O SER A 36 3.229 -5.258 1.851 1.00 45.34 O ATOM 453 CB SER A 36 4.058 -6.411 4.347 1.00 34.14 C ATOM 454 OG SER A 36 2.647 -6.530 4.280 1.00 64.13 O ATOM 0 H SER A 36 6.664 -6.030 3.152 1.00 32.01 H new ATOM 0 HA SER A 36 4.303 -7.714 2.654 1.00 0.51 H new ATOM 0 HB2 SER A 36 4.445 -7.069 5.125 1.00 34.14 H new ATOM 0 HB3 SER A 36 4.327 -5.393 4.628 1.00 34.14 H new ATOM 0 HG SER A 36 2.324 -6.130 3.446 1.00 64.13 H new ATOM 460 N CYS A 37 5.392 -5.259 1.232 1.00 35.42 N ATOM 461 CA CYS A 37 5.214 -4.235 0.209 1.00 4.31 C ATOM 462 C CYS A 37 4.867 -4.864 -1.137 1.00 25.44 C ATOM 463 O CYS A 37 5.496 -5.836 -1.558 1.00 53.31 O ATOM 464 CB CYS A 37 6.483 -3.390 0.079 1.00 42.21 C ATOM 465 SG CYS A 37 6.250 -1.837 -0.845 1.00 5.42 S ATOM 0 H CYS A 37 6.348 -5.605 1.320 1.00 35.42 H new ATOM 0 HA CYS A 37 4.387 -3.593 0.512 1.00 4.31 H new ATOM 0 HB2 CYS A 37 6.854 -3.155 1.077 1.00 42.21 H new ATOM 0 HB3 CYS A 37 7.252 -3.983 -0.416 1.00 42.21 H new ATOM 470 N GLN A 38 3.867 -4.304 -1.806 1.00 41.45 N ATOM 471 CA GLN A 38 3.437 -4.810 -3.104 1.00 33.31 C ATOM 472 C GLN A 38 3.475 -3.708 -4.157 1.00 75.25 C ATOM 473 O GLN A 38 4.079 -3.870 -5.217 1.00 75.03 O ATOM 474 CB GLN A 38 2.025 -5.391 -3.007 1.00 33.13 C ATOM 475 CG GLN A 38 1.384 -5.661 -4.359 1.00 4.44 C ATOM 476 CD GLN A 38 -0.011 -6.240 -4.237 1.00 53.14 C ATOM 477 OE1 GLN A 38 -0.241 -7.409 -4.550 1.00 53.10 O ATOM 478 NE2 GLN A 38 -0.954 -5.423 -3.781 1.00 61.23 N ATOM 0 H GLN A 38 3.338 -3.499 -1.471 1.00 41.45 H new ATOM 0 HA GLN A 38 4.126 -5.599 -3.405 1.00 33.31 H new ATOM 0 HB2 GLN A 38 2.062 -6.321 -2.440 1.00 33.13 H new ATOM 0 HB3 GLN A 38 1.395 -4.700 -2.447 1.00 33.13 H new ATOM 0 HG2 GLN A 38 1.339 -4.732 -4.928 1.00 4.44 H new ATOM 0 HG3 GLN A 38 2.012 -6.351 -4.923 1.00 4.44 H new ATOM 0 HE21 GLN A 38 -0.720 -4.462 -3.533 1.00 61.23 H new ATOM 0 HE22 GLN A 38 -1.912 -5.757 -3.679 1.00 61.23 H new ATOM 487 N SER A 39 2.824 -2.588 -3.859 1.00 54.04 N ATOM 488 CA SER A 39 2.779 -1.460 -4.782 1.00 35.23 C ATOM 489 C SER A 39 3.219 -0.173 -4.090 1.00 35.34 C ATOM 490 O SER A 39 3.136 -0.055 -2.869 1.00 51.30 O ATOM 491 CB SER A 39 1.368 -1.292 -5.348 1.00 0.23 C ATOM 492 OG SER A 39 1.385 -0.541 -6.549 1.00 63.33 O ATOM 0 H SER A 39 2.320 -2.438 -2.985 1.00 54.04 H new ATOM 0 HA SER A 39 3.469 -1.665 -5.601 1.00 35.23 H new ATOM 0 HB2 SER A 39 0.929 -2.272 -5.535 1.00 0.23 H new ATOM 0 HB3 SER A 39 0.735 -0.794 -4.613 1.00 0.23 H new ATOM 0 HG SER A 39 0.503 -0.583 -6.974 1.00 63.33 H new ATOM 498 N GLN A 40 3.686 0.786 -4.882 1.00 24.50 N ATOM 499 CA GLN A 40 4.140 2.064 -4.346 1.00 3.21 C ATOM 500 C GLN A 40 5.259 1.862 -3.330 1.00 23.12 C ATOM 501 O GLN A 40 5.254 2.465 -2.256 1.00 30.13 O ATOM 502 CB GLN A 40 2.974 2.811 -3.696 1.00 11.41 C ATOM 503 CG GLN A 40 1.959 3.341 -4.695 1.00 41.25 C ATOM 504 CD GLN A 40 1.043 2.258 -5.228 1.00 34.22 C ATOM 505 OE1 GLN A 40 0.452 1.496 -4.463 1.00 41.43 O ATOM 506 NE2 GLN A 40 0.920 2.183 -6.549 1.00 5.54 N ATOM 0 H GLN A 40 3.760 0.703 -5.896 1.00 24.50 H new ATOM 0 HA GLN A 40 4.528 2.659 -5.173 1.00 3.21 H new ATOM 0 HB2 GLN A 40 2.470 2.143 -2.998 1.00 11.41 H new ATOM 0 HB3 GLN A 40 3.367 3.644 -3.113 1.00 11.41 H new ATOM 0 HG2 GLN A 40 1.359 4.117 -4.220 1.00 41.25 H new ATOM 0 HG3 GLN A 40 2.485 3.809 -5.527 1.00 41.25 H new ATOM 0 HE21 GLN A 40 1.428 2.835 -7.146 1.00 5.54 H new ATOM 0 HE22 GLN A 40 0.317 1.473 -6.966 1.00 5.54 H new ATOM 515 N CYS A 41 6.218 1.010 -3.676 1.00 62.33 N ATOM 516 CA CYS A 41 7.345 0.727 -2.795 1.00 44.21 C ATOM 517 C CYS A 41 8.401 1.824 -2.893 1.00 35.23 C ATOM 518 O CYS A 41 9.519 1.584 -3.350 1.00 1.31 O ATOM 519 CB CYS A 41 7.965 -0.627 -3.145 1.00 3.41 C ATOM 520 SG CYS A 41 6.928 -2.057 -2.700 1.00 1.12 S ATOM 0 H CYS A 41 6.237 0.503 -4.561 1.00 62.33 H new ATOM 0 HA CYS A 41 6.974 0.695 -1.770 1.00 44.21 H new ATOM 0 HB2 CYS A 41 8.166 -0.657 -4.216 1.00 3.41 H new ATOM 0 HB3 CYS A 41 8.926 -0.717 -2.638 1.00 3.41 H new ATOM 525 N ARG A 42 8.039 3.027 -2.461 1.00 61.20 N ATOM 526 CA ARG A 42 8.955 4.161 -2.501 1.00 1.00 C ATOM 527 C ARG A 42 8.435 5.310 -1.642 1.00 14.30 C ATOM 528 O ARG A 42 8.756 6.473 -1.883 1.00 2.44 O ATOM 529 CB ARG A 42 9.151 4.635 -3.941 1.00 55.21 C ATOM 530 CG ARG A 42 10.397 5.482 -4.140 1.00 14.10 C ATOM 531 CD ARG A 42 11.291 4.911 -5.230 1.00 3.30 C ATOM 532 NE ARG A 42 11.960 5.961 -5.994 1.00 30.24 N ATOM 533 CZ ARG A 42 12.757 5.721 -7.029 1.00 51.22 C ATOM 534 NH1 ARG A 42 12.983 4.475 -7.422 1.00 70.10 N ATOM 535 NH2 ARG A 42 13.330 6.730 -7.674 1.00 34.03 N ATOM 0 H ARG A 42 7.118 3.242 -2.079 1.00 61.20 H new ATOM 0 HA ARG A 42 9.915 3.835 -2.100 1.00 1.00 H new ATOM 0 HB2 ARG A 42 9.205 3.766 -4.596 1.00 55.21 H new ATOM 0 HB3 ARG A 42 8.278 5.211 -4.247 1.00 55.21 H new ATOM 0 HG2 ARG A 42 10.108 6.500 -4.401 1.00 14.10 H new ATOM 0 HG3 ARG A 42 10.953 5.538 -3.204 1.00 14.10 H new ATOM 0 HD2 ARG A 42 12.038 4.257 -4.781 1.00 3.30 H new ATOM 0 HD3 ARG A 42 10.694 4.297 -5.904 1.00 3.30 H new ATOM 0 HE ARG A 42 11.807 6.931 -5.718 1.00 30.24 H new ATOM 0 HH11 ARG A 42 12.544 3.697 -6.929 1.00 70.10 H new ATOM 0 HH12 ARG A 42 13.596 4.294 -8.217 1.00 70.10 H new ATOM 0 HH21 ARG A 42 13.158 7.690 -7.375 1.00 34.03 H new ATOM 0 HH22 ARG A 42 13.942 6.545 -8.469 1.00 34.03 H new ATOM 549 N GLY A 43 7.627 4.976 -0.640 1.00 1.34 N ATOM 550 CA GLY A 43 7.075 5.990 0.238 1.00 51.34 C ATOM 551 C GLY A 43 8.129 6.632 1.118 1.00 45.13 C ATOM 552 O GLY A 43 9.306 6.273 1.052 1.00 43.54 O ATOM 0 H GLY A 43 7.345 4.020 -0.421 1.00 1.34 H new ATOM 0 HA2 GLY A 43 6.589 6.760 -0.362 1.00 51.34 H new ATOM 0 HA3 GLY A 43 6.305 5.542 0.866 1.00 51.34 H new ATOM 556 N CYS A 44 7.709 7.586 1.943 1.00 31.53 N ATOM 557 CA CYS A 44 8.626 8.282 2.838 1.00 31.02 C ATOM 558 C CYS A 44 8.615 7.648 4.226 1.00 44.14 C ATOM 559 O CYS A 44 8.995 8.283 5.211 1.00 33.34 O ATOM 560 CB CYS A 44 8.250 9.761 2.936 1.00 3.42 C ATOM 561 SG CYS A 44 7.900 10.548 1.332 1.00 61.23 S ATOM 0 H CYS A 44 6.739 7.895 2.010 1.00 31.53 H new ATOM 0 HA CYS A 44 9.632 8.197 2.427 1.00 31.02 H new ATOM 0 HB2 CYS A 44 7.373 9.860 3.576 1.00 3.42 H new ATOM 0 HB3 CYS A 44 9.063 10.300 3.423 1.00 3.42 H new