USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 429 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 65 ASN : amide:sc= -2.61 K(o=-2.6,f=-9.4!) USER MOD Set 2.1: A 2 THR OG1 : rot 87:sc= 0.632 USER MOD Set 2.2: A 12 SER OG : rot 180:sc= -1.09 USER MOD Single : A 1 ILE N :NH3+ 142:sc=-0.00741 (180deg=-0.364) USER MOD Single : A 4 TYR OH : rot 58:sc= 0.0559 USER MOD Single : A 5 LYS NZ :NH3+ 142:sc= -1.06 (180deg=-3.39!) USER MOD Single : A 6 THR OG1 : rot 180:sc= -1.18 USER MOD Single : A 11 THR OG1 : rot -71:sc= 0.329 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -5.56! K(o=-5.6!,f=-1.9) USER MOD Single : A 20 ASN : amide:sc= -2.55! K(o=-2.6!,f=-0.44) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 158:sc= -0.035 (180deg=-0.0678) USER MOD Single : A 26 THR OG1 : rot 32:sc= -1.04! USER MOD Single : A 28 CYS SG : rot 180:sc= -0.0174 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0017 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot -61:sc= 0.762 USER MOD Single : A 54 GLN : amide:sc= -15.8! C(o=-16!,f=-27!) USER MOD Single : A 57 LYS NZ :NH3+ -156:sc= 0.181 (180deg=0.0359) USER MOD Single : A 60 SER OG : rot -54:sc= 0.799 USER MOD Single : A 61 THR OG1 : rot 140:sc= 0.406 USER MOD Single : A 67 HIS : no HD1:sc= -0.307 K(o=-0.31,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 15.806 4.586 -0.087 1.00 0.29 N ATOM 2 CA ILE A 1 14.484 4.442 -0.747 1.00 0.23 C ATOM 3 C ILE A 1 13.364 4.959 0.147 1.00 0.20 C ATOM 4 O ILE A 1 13.495 4.987 1.370 1.00 0.27 O ATOM 5 CB ILE A 1 14.196 2.969 -1.107 1.00 0.22 C ATOM 6 CG1 ILE A 1 12.834 2.838 -1.789 1.00 0.20 C ATOM 7 CG2 ILE A 1 14.254 2.103 0.139 1.00 0.28 C ATOM 8 CD1 ILE A 1 12.509 1.433 -2.248 1.00 0.19 C ATOM 0 H1 ILE A 1 16.397 3.760 -0.310 1.00 0.29 H new ATOM 0 H2 ILE A 1 16.273 5.449 -0.431 1.00 0.29 H new ATOM 0 H3 ILE A 1 15.675 4.650 0.943 1.00 0.29 H new ATOM 0 HA ILE A 1 14.520 5.035 -1.661 1.00 0.23 H new ATOM 0 HB ILE A 1 14.960 2.627 -1.804 1.00 0.22 H new ATOM 0 HG12 ILE A 1 12.060 3.172 -1.099 1.00 0.20 H new ATOM 0 HG13 ILE A 1 12.804 3.507 -2.649 1.00 0.20 H new ATOM 0 HG21 ILE A 1 14.049 1.066 -0.129 1.00 0.28 H new ATOM 0 HG22 ILE A 1 15.246 2.173 0.585 1.00 0.28 H new ATOM 0 HG23 ILE A 1 13.509 2.447 0.856 1.00 0.28 H new ATOM 0 HD11 ILE A 1 11.527 1.423 -2.721 1.00 0.19 H new ATOM 0 HD12 ILE A 1 13.261 1.101 -2.964 1.00 0.19 H new ATOM 0 HD13 ILE A 1 12.505 0.762 -1.389 1.00 0.19 H new ATOM 22 N THR A 2 12.266 5.370 -0.477 1.00 0.18 N ATOM 23 CA THR A 2 11.118 5.881 0.245 1.00 0.17 C ATOM 24 C THR A 2 9.817 5.331 -0.336 1.00 0.20 C ATOM 25 O THR A 2 9.785 4.873 -1.479 1.00 0.27 O ATOM 26 CB THR A 2 11.079 7.414 0.191 1.00 0.19 C ATOM 27 OG1 THR A 2 11.487 7.871 -1.105 1.00 0.26 O ATOM 28 CG2 THR A 2 11.976 8.022 1.258 1.00 0.19 C ATOM 0 H THR A 2 12.151 5.357 -1.490 1.00 0.18 H new ATOM 0 HA THR A 2 11.214 5.556 1.281 1.00 0.17 H new ATOM 0 HB THR A 2 10.054 7.733 0.381 1.00 0.19 H new ATOM 0 HG1 THR A 2 10.709 7.902 -1.701 1.00 0.26 H new ATOM 0 HG21 THR A 2 11.929 9.109 1.197 1.00 0.19 H new ATOM 0 HG22 THR A 2 11.640 7.699 2.243 1.00 0.19 H new ATOM 0 HG23 THR A 2 13.003 7.694 1.100 1.00 0.19 H new ATOM 36 N CYS A 3 8.749 5.375 0.456 1.00 0.16 N ATOM 37 CA CYS A 3 7.441 4.887 0.017 1.00 0.19 C ATOM 38 C CYS A 3 6.330 5.726 0.649 1.00 0.19 C ATOM 39 O CYS A 3 6.591 6.507 1.564 1.00 0.27 O ATOM 40 CB CYS A 3 7.260 3.417 0.406 1.00 0.24 C ATOM 41 SG CYS A 3 8.811 2.463 0.482 1.00 0.41 S ATOM 0 H CYS A 3 8.762 5.744 1.407 1.00 0.16 H new ATOM 0 HA CYS A 3 7.386 4.974 -1.068 1.00 0.19 H new ATOM 0 HB2 CYS A 3 6.770 3.369 1.378 1.00 0.24 H new ATOM 0 HB3 CYS A 3 6.591 2.943 -0.312 1.00 0.24 H new ATOM 46 N TYR A 4 5.089 5.568 0.178 1.00 0.16 N ATOM 47 CA TYR A 4 3.977 6.336 0.731 1.00 0.18 C ATOM 48 C TYR A 4 3.168 5.520 1.726 1.00 0.23 C ATOM 49 O TYR A 4 2.930 4.332 1.521 1.00 0.26 O ATOM 50 CB TYR A 4 3.054 6.832 -0.380 1.00 0.20 C ATOM 51 CG TYR A 4 3.639 7.926 -1.245 1.00 0.20 C ATOM 52 CD1 TYR A 4 4.811 8.583 -0.892 1.00 0.31 C ATOM 53 CD2 TYR A 4 3.006 8.301 -2.416 1.00 0.33 C ATOM 54 CE1 TYR A 4 5.334 9.586 -1.688 1.00 0.36 C ATOM 55 CE2 TYR A 4 3.519 9.303 -3.220 1.00 0.35 C ATOM 56 CZ TYR A 4 4.683 9.942 -2.852 1.00 0.28 C ATOM 57 OH TYR A 4 5.199 10.938 -3.647 1.00 0.35 O ATOM 0 H TYR A 4 4.835 4.926 -0.572 1.00 0.16 H new ATOM 0 HA TYR A 4 4.411 7.189 1.253 1.00 0.18 H new ATOM 0 HB2 TYR A 4 2.787 5.988 -1.016 1.00 0.20 H new ATOM 0 HB3 TYR A 4 2.130 7.197 0.069 1.00 0.20 H new ATOM 0 HD1 TYR A 4 5.322 8.306 0.018 1.00 0.31 H new ATOM 0 HD2 TYR A 4 2.094 7.802 -2.708 1.00 0.33 H new ATOM 0 HE1 TYR A 4 6.246 10.088 -1.401 1.00 0.36 H new ATOM 0 HE2 TYR A 4 3.010 9.583 -4.131 1.00 0.35 H new ATOM 0 HH TYR A 4 6.109 10.699 -3.921 1.00 0.35 H new ATOM 67 N LYS A 5 2.757 6.170 2.809 1.00 0.32 N ATOM 68 CA LYS A 5 1.947 5.515 3.832 1.00 0.40 C ATOM 69 C LYS A 5 0.468 5.553 3.444 1.00 0.49 C ATOM 70 O LYS A 5 0.083 6.280 2.531 1.00 0.86 O ATOM 71 CB LYS A 5 2.156 6.184 5.185 1.00 0.58 C ATOM 72 CG LYS A 5 1.790 7.650 5.179 1.00 0.92 C ATOM 73 CD LYS A 5 2.381 8.388 6.371 1.00 1.68 C ATOM 74 CE LYS A 5 1.664 8.039 7.668 1.00 2.11 C ATOM 75 NZ LYS A 5 1.992 6.665 8.141 1.00 2.69 N ATOM 0 H LYS A 5 2.970 7.149 3.002 1.00 0.32 H new ATOM 0 HA LYS A 5 2.261 4.474 3.908 1.00 0.40 H new ATOM 0 HB2 LYS A 5 1.557 5.668 5.936 1.00 0.58 H new ATOM 0 HB3 LYS A 5 3.200 6.076 5.480 1.00 0.58 H new ATOM 0 HG2 LYS A 5 2.145 8.109 4.256 1.00 0.92 H new ATOM 0 HG3 LYS A 5 0.705 7.753 5.190 1.00 0.92 H new ATOM 0 HD2 LYS A 5 3.439 8.141 6.463 1.00 1.68 H new ATOM 0 HD3 LYS A 5 2.319 9.463 6.200 1.00 1.68 H new ATOM 0 HE2 LYS A 5 1.937 8.761 8.438 1.00 2.11 H new ATOM 0 HE3 LYS A 5 0.587 8.123 7.520 1.00 2.11 H new ATOM 0 HZ1 LYS A 5 2.071 6.664 9.178 1.00 2.69 H new ATOM 0 HZ2 LYS A 5 1.239 6.009 7.851 1.00 2.69 H new ATOM 0 HZ3 LYS A 5 2.895 6.361 7.725 1.00 2.69 H new ATOM 89 N THR A 6 -0.353 4.765 4.133 1.00 0.46 N ATOM 90 CA THR A 6 -1.787 4.713 3.840 1.00 0.50 C ATOM 91 C THR A 6 -2.563 5.877 4.470 1.00 0.60 C ATOM 92 O THR A 6 -3.388 6.497 3.799 1.00 0.64 O ATOM 93 CB THR A 6 -2.424 3.385 4.303 1.00 0.57 C ATOM 94 OG1 THR A 6 -3.180 3.585 5.504 1.00 1.51 O ATOM 95 CG2 THR A 6 -1.361 2.328 4.544 1.00 1.08 C ATOM 0 H THR A 6 -0.054 4.156 4.895 1.00 0.46 H new ATOM 0 HA THR A 6 -1.859 4.792 2.755 1.00 0.50 H new ATOM 0 HB THR A 6 -3.089 3.040 3.511 1.00 0.57 H new ATOM 0 HG1 THR A 6 -3.579 2.735 5.785 1.00 1.51 H new ATOM 0 HG21 THR A 6 -1.836 1.402 4.869 1.00 1.08 H new ATOM 0 HG22 THR A 6 -0.810 2.149 3.621 1.00 1.08 H new ATOM 0 HG23 THR A 6 -0.673 2.673 5.315 1.00 1.08 H new ATOM 103 N PRO A 7 -2.323 6.194 5.763 1.00 0.71 N ATOM 104 CA PRO A 7 -3.034 7.280 6.454 1.00 0.85 C ATOM 105 C PRO A 7 -3.080 8.577 5.658 1.00 0.81 C ATOM 106 O PRO A 7 -2.171 8.881 4.893 1.00 0.76 O ATOM 107 CB PRO A 7 -2.222 7.473 7.730 1.00 0.97 C ATOM 108 CG PRO A 7 -1.668 6.125 8.006 1.00 1.03 C ATOM 109 CD PRO A 7 -1.348 5.534 6.660 1.00 0.76 C ATOM 0 HA PRO A 7 -4.081 7.025 6.619 1.00 0.85 H new ATOM 0 HB2 PRO A 7 -1.431 8.210 7.593 1.00 0.97 H new ATOM 0 HB3 PRO A 7 -2.846 7.825 8.552 1.00 0.97 H new ATOM 0 HG2 PRO A 7 -0.775 6.188 8.628 1.00 1.03 H new ATOM 0 HG3 PRO A 7 -2.388 5.508 8.544 1.00 1.03 H new ATOM 0 HD2 PRO A 7 -0.321 5.743 6.362 1.00 0.76 H new ATOM 0 HD3 PRO A 7 -1.467 4.450 6.657 1.00 0.76 H new ATOM 117 N ILE A 8 -4.154 9.336 5.880 1.00 0.89 N ATOM 118 CA ILE A 8 -4.388 10.621 5.211 1.00 0.90 C ATOM 119 C ILE A 8 -3.090 11.352 4.851 1.00 0.81 C ATOM 120 O ILE A 8 -2.929 11.780 3.708 1.00 0.77 O ATOM 121 CB ILE A 8 -5.270 11.550 6.074 1.00 1.04 C ATOM 122 CG1 ILE A 8 -6.682 10.971 6.205 1.00 1.15 C ATOM 123 CG2 ILE A 8 -5.318 12.953 5.477 1.00 1.08 C ATOM 124 CD1 ILE A 8 -7.573 11.747 7.151 1.00 1.82 C ATOM 0 H ILE A 8 -4.893 9.076 6.534 1.00 0.89 H new ATOM 0 HA ILE A 8 -4.906 10.380 4.283 1.00 0.90 H new ATOM 0 HB ILE A 8 -4.830 11.619 7.069 1.00 1.04 H new ATOM 0 HG12 ILE A 8 -7.148 10.946 5.220 1.00 1.15 H new ATOM 0 HG13 ILE A 8 -6.611 9.940 6.550 1.00 1.15 H new ATOM 0 HG21 ILE A 8 -5.944 13.592 6.099 1.00 1.08 H new ATOM 0 HG22 ILE A 8 -4.310 13.365 5.433 1.00 1.08 H new ATOM 0 HG23 ILE A 8 -5.734 12.906 4.471 1.00 1.08 H new ATOM 0 HD11 ILE A 8 -8.556 11.278 7.192 1.00 1.82 H new ATOM 0 HD12 ILE A 8 -7.131 11.750 8.147 1.00 1.82 H new ATOM 0 HD13 ILE A 8 -7.675 12.772 6.796 1.00 1.82 H new ATOM 136 N PRO A 9 -2.157 11.541 5.813 1.00 0.81 N ATOM 137 CA PRO A 9 -0.881 12.220 5.543 1.00 0.75 C ATOM 138 C PRO A 9 0.051 11.394 4.661 1.00 0.61 C ATOM 139 O PRO A 9 1.264 11.388 4.871 1.00 0.56 O ATOM 140 CB PRO A 9 -0.271 12.392 6.934 1.00 0.84 C ATOM 141 CG PRO A 9 -0.861 11.286 7.730 1.00 0.89 C ATOM 142 CD PRO A 9 -2.270 11.156 7.237 1.00 0.90 C ATOM 0 HA PRO A 9 -1.030 13.154 5.002 1.00 0.75 H new ATOM 0 HB2 PRO A 9 0.816 12.324 6.903 1.00 0.84 H new ATOM 0 HB3 PRO A 9 -0.518 13.365 7.360 1.00 0.84 H new ATOM 0 HG2 PRO A 9 -0.307 10.359 7.587 1.00 0.89 H new ATOM 0 HG3 PRO A 9 -0.836 11.511 8.796 1.00 0.89 H new ATOM 0 HD2 PRO A 9 -2.647 10.140 7.352 1.00 0.90 H new ATOM 0 HD3 PRO A 9 -2.951 11.812 7.780 1.00 0.90 H new ATOM 150 N ILE A 10 -0.523 10.689 3.687 1.00 0.58 N ATOM 151 CA ILE A 10 0.247 9.875 2.763 1.00 0.46 C ATOM 152 C ILE A 10 1.483 10.619 2.285 1.00 0.36 C ATOM 153 O ILE A 10 1.422 11.428 1.358 1.00 0.40 O ATOM 154 CB ILE A 10 -0.608 9.449 1.552 1.00 0.52 C ATOM 155 CG1 ILE A 10 -1.830 8.675 2.054 1.00 0.68 C ATOM 156 CG2 ILE A 10 0.217 8.607 0.584 1.00 0.54 C ATOM 157 CD1 ILE A 10 -2.898 8.439 1.013 1.00 0.61 C ATOM 0 H ILE A 10 -1.529 10.669 3.521 1.00 0.58 H new ATOM 0 HA ILE A 10 0.561 8.979 3.299 1.00 0.46 H new ATOM 0 HB ILE A 10 -0.944 10.333 1.011 1.00 0.52 H new ATOM 0 HG12 ILE A 10 -1.499 7.711 2.441 1.00 0.68 H new ATOM 0 HG13 ILE A 10 -2.270 9.219 2.890 1.00 0.68 H new ATOM 0 HG21 ILE A 10 -0.403 8.316 -0.264 1.00 0.54 H new ATOM 0 HG22 ILE A 10 1.067 9.189 0.229 1.00 0.54 H new ATOM 0 HG23 ILE A 10 0.577 7.714 1.094 1.00 0.54 H new ATOM 0 HD11 ILE A 10 -3.724 7.884 1.458 1.00 0.61 H new ATOM 0 HD12 ILE A 10 -3.262 9.397 0.642 1.00 0.61 H new ATOM 0 HD13 ILE A 10 -2.480 7.865 0.186 1.00 0.61 H new ATOM 169 N THR A 11 2.604 10.340 2.935 1.00 0.30 N ATOM 170 CA THR A 11 3.863 10.981 2.604 1.00 0.27 C ATOM 171 C THR A 11 4.950 9.950 2.355 1.00 0.22 C ATOM 172 O THR A 11 4.740 8.749 2.542 1.00 0.24 O ATOM 173 CB THR A 11 4.326 11.933 3.723 1.00 0.33 C ATOM 174 OG1 THR A 11 4.245 11.275 4.993 1.00 0.38 O ATOM 175 CG2 THR A 11 3.483 13.198 3.747 1.00 0.39 C ATOM 0 H THR A 11 2.664 9.668 3.700 1.00 0.30 H new ATOM 0 HA THR A 11 3.692 11.559 1.696 1.00 0.27 H new ATOM 0 HB THR A 11 5.361 12.211 3.523 1.00 0.33 H new ATOM 0 HG1 THR A 11 3.304 11.162 5.244 1.00 0.38 H new ATOM 0 HG21 THR A 11 3.831 13.852 4.546 1.00 0.39 H new ATOM 0 HG22 THR A 11 3.573 13.714 2.791 1.00 0.39 H new ATOM 0 HG23 THR A 11 2.439 12.936 3.921 1.00 0.39 H new ATOM 183 N SER A 12 6.114 10.436 1.942 1.00 0.21 N ATOM 184 CA SER A 12 7.253 9.573 1.656 1.00 0.20 C ATOM 185 C SER A 12 8.110 9.362 2.901 1.00 0.25 C ATOM 186 O SER A 12 8.432 10.313 3.614 1.00 0.37 O ATOM 187 CB SER A 12 8.096 10.177 0.532 1.00 0.26 C ATOM 188 OG SER A 12 9.466 9.857 0.689 1.00 0.58 O ATOM 0 H SER A 12 6.294 11.429 1.797 1.00 0.21 H new ATOM 0 HA SER A 12 6.874 8.601 1.339 1.00 0.20 H new ATOM 0 HB2 SER A 12 7.742 9.807 -0.430 1.00 0.26 H new ATOM 0 HB3 SER A 12 7.972 11.260 0.523 1.00 0.26 H new ATOM 0 HG SER A 12 9.981 10.255 -0.044 1.00 0.58 H new ATOM 194 N GLU A 13 8.477 8.109 3.152 1.00 0.19 N ATOM 195 CA GLU A 13 9.297 7.765 4.309 1.00 0.26 C ATOM 196 C GLU A 13 10.306 6.682 3.951 1.00 0.19 C ATOM 197 O GLU A 13 10.018 5.793 3.150 1.00 0.16 O ATOM 198 CB GLU A 13 8.418 7.296 5.470 1.00 0.36 C ATOM 199 CG GLU A 13 7.460 6.177 5.094 1.00 1.32 C ATOM 200 CD GLU A 13 6.614 5.714 6.264 1.00 1.92 C ATOM 201 OE1 GLU A 13 7.055 4.800 6.991 1.00 2.55 O ATOM 202 OE2 GLU A 13 5.511 6.268 6.455 1.00 2.36 O ATOM 0 H GLU A 13 8.219 7.313 2.568 1.00 0.19 H new ATOM 0 HA GLU A 13 9.839 8.659 4.617 1.00 0.26 H new ATOM 0 HB2 GLU A 13 9.057 6.957 6.285 1.00 0.36 H new ATOM 0 HB3 GLU A 13 7.844 8.143 5.846 1.00 0.36 H new ATOM 0 HG2 GLU A 13 6.807 6.518 4.291 1.00 1.32 H new ATOM 0 HG3 GLU A 13 8.029 5.332 4.705 1.00 1.32 H new ATOM 209 N THR A 14 11.488 6.762 4.549 1.00 0.23 N ATOM 210 CA THR A 14 12.542 5.792 4.284 1.00 0.20 C ATOM 211 C THR A 14 12.270 4.471 4.997 1.00 0.21 C ATOM 212 O THR A 14 11.660 4.443 6.066 1.00 0.24 O ATOM 213 CB THR A 14 13.917 6.327 4.718 1.00 0.23 C ATOM 214 OG1 THR A 14 14.118 7.645 4.193 1.00 0.29 O ATOM 215 CG2 THR A 14 15.030 5.412 4.230 1.00 0.25 C ATOM 0 H THR A 14 11.740 7.488 5.220 1.00 0.23 H new ATOM 0 HA THR A 14 12.551 5.621 3.208 1.00 0.20 H new ATOM 0 HB THR A 14 13.942 6.360 5.807 1.00 0.23 H new ATOM 0 HG1 THR A 14 14.995 7.979 4.475 1.00 0.29 H new ATOM 0 HG21 THR A 14 15.994 5.810 4.548 1.00 0.25 H new ATOM 0 HG22 THR A 14 14.892 4.416 4.650 1.00 0.25 H new ATOM 0 HG23 THR A 14 15.003 5.354 3.142 1.00 0.25 H new ATOM 223 N CYS A 15 12.731 3.377 4.394 1.00 0.23 N ATOM 224 CA CYS A 15 12.537 2.048 4.958 1.00 0.29 C ATOM 225 C CYS A 15 13.539 1.764 6.069 1.00 0.28 C ATOM 226 O CYS A 15 14.399 2.590 6.377 1.00 0.29 O ATOM 227 CB CYS A 15 12.676 0.985 3.869 1.00 0.35 C ATOM 228 SG CYS A 15 11.627 1.266 2.409 1.00 0.81 S ATOM 0 H CYS A 15 13.243 3.388 3.512 1.00 0.23 H new ATOM 0 HA CYS A 15 11.532 2.014 5.380 1.00 0.29 H new ATOM 0 HB2 CYS A 15 13.718 0.942 3.551 1.00 0.35 H new ATOM 0 HB3 CYS A 15 12.433 0.012 4.295 1.00 0.35 H new ATOM 233 N ALA A 16 13.413 0.586 6.666 1.00 0.34 N ATOM 234 CA ALA A 16 14.304 0.162 7.738 1.00 0.36 C ATOM 235 C ALA A 16 15.500 -0.599 7.165 1.00 0.32 C ATOM 236 O ALA A 16 15.436 -1.095 6.041 1.00 0.29 O ATOM 237 CB ALA A 16 13.546 -0.707 8.733 1.00 0.39 C ATOM 0 H ALA A 16 12.696 -0.098 6.423 1.00 0.34 H new ATOM 0 HA ALA A 16 14.676 1.045 8.258 1.00 0.36 H new ATOM 0 HB1 ALA A 16 14.220 -1.019 9.531 1.00 0.39 H new ATOM 0 HB2 ALA A 16 12.720 -0.137 9.158 1.00 0.39 H new ATOM 0 HB3 ALA A 16 13.155 -1.587 8.223 1.00 0.39 H new ATOM 243 N PRO A 17 16.609 -0.700 7.924 1.00 0.38 N ATOM 244 CA PRO A 17 17.809 -1.408 7.466 1.00 0.40 C ATOM 245 C PRO A 17 17.503 -2.835 7.029 1.00 0.35 C ATOM 246 O PRO A 17 16.893 -3.607 7.771 1.00 0.36 O ATOM 247 CB PRO A 17 18.735 -1.410 8.691 1.00 0.50 C ATOM 248 CG PRO A 17 17.873 -1.012 9.845 1.00 0.61 C ATOM 249 CD PRO A 17 16.790 -0.144 9.273 1.00 0.47 C ATOM 0 HA PRO A 17 18.250 -0.926 6.594 1.00 0.40 H new ATOM 0 HB2 PRO A 17 19.173 -2.395 8.850 1.00 0.50 H new ATOM 0 HB3 PRO A 17 19.561 -0.711 8.559 1.00 0.50 H new ATOM 0 HG2 PRO A 17 17.451 -1.888 10.337 1.00 0.61 H new ATOM 0 HG3 PRO A 17 18.450 -0.472 10.595 1.00 0.61 H new ATOM 0 HD2 PRO A 17 15.874 -0.200 9.860 1.00 0.47 H new ATOM 0 HD3 PRO A 17 17.085 0.905 9.242 1.00 0.47 H new ATOM 257 N GLY A 18 17.930 -3.177 5.819 1.00 0.36 N ATOM 258 CA GLY A 18 17.694 -4.510 5.296 1.00 0.35 C ATOM 259 C GLY A 18 16.645 -4.529 4.199 1.00 0.32 C ATOM 260 O GLY A 18 16.631 -5.430 3.362 1.00 0.34 O ATOM 0 H GLY A 18 18.436 -2.554 5.190 1.00 0.36 H new ATOM 0 HA2 GLY A 18 18.628 -4.914 4.907 1.00 0.35 H new ATOM 0 HA3 GLY A 18 17.377 -5.164 6.108 1.00 0.35 H new ATOM 264 N GLN A 19 15.764 -3.532 4.203 1.00 0.28 N ATOM 265 CA GLN A 19 14.707 -3.442 3.200 1.00 0.26 C ATOM 266 C GLN A 19 15.104 -2.483 2.082 1.00 0.20 C ATOM 267 O GLN A 19 16.005 -1.662 2.250 1.00 0.41 O ATOM 268 CB GLN A 19 13.399 -2.983 3.847 1.00 0.40 C ATOM 269 CG GLN A 19 13.196 -3.522 5.253 1.00 0.48 C ATOM 270 CD GLN A 19 11.733 -3.707 5.609 1.00 0.59 C ATOM 271 OE1 GLN A 19 11.383 -4.579 6.404 1.00 1.44 O ATOM 272 NE2 GLN A 19 10.871 -2.889 5.020 1.00 0.53 N ATOM 0 H GLN A 19 15.761 -2.776 4.888 1.00 0.28 H new ATOM 0 HA GLN A 19 14.559 -4.432 2.769 1.00 0.26 H new ATOM 0 HB2 GLN A 19 13.381 -1.894 3.878 1.00 0.40 H new ATOM 0 HB3 GLN A 19 12.564 -3.298 3.222 1.00 0.40 H new ATOM 0 HG2 GLN A 19 13.711 -4.478 5.348 1.00 0.48 H new ATOM 0 HG3 GLN A 19 13.655 -2.839 5.968 1.00 0.48 H new ATOM 0 HE21 GLN A 19 11.205 -2.180 4.367 1.00 0.53 H new ATOM 0 HE22 GLN A 19 9.874 -2.969 5.220 1.00 0.53 H new ATOM 281 N ASN A 20 14.425 -2.589 0.941 1.00 0.19 N ATOM 282 CA ASN A 20 14.721 -1.727 -0.200 1.00 0.21 C ATOM 283 C ASN A 20 13.602 -1.776 -1.240 1.00 0.17 C ATOM 284 O ASN A 20 13.764 -1.283 -2.357 1.00 0.21 O ATOM 285 CB ASN A 20 16.049 -2.145 -0.839 1.00 0.36 C ATOM 286 CG ASN A 20 16.537 -1.154 -1.881 1.00 1.26 C ATOM 287 OD1 ASN A 20 17.179 -1.534 -2.861 1.00 2.05 O ATOM 288 ND2 ASN A 20 16.241 0.124 -1.672 1.00 2.02 N ATOM 0 H ASN A 20 13.672 -3.258 0.783 1.00 0.19 H new ATOM 0 HA ASN A 20 14.799 -0.702 0.162 1.00 0.21 H new ATOM 0 HB2 ASN A 20 16.805 -2.249 -0.061 1.00 0.36 H new ATOM 0 HB3 ASN A 20 15.932 -3.125 -1.302 1.00 0.36 H new ATOM 0 HD21 ASN A 20 16.548 0.834 -2.337 1.00 2.02 H new ATOM 0 HD22 ASN A 20 15.707 0.395 -0.847 1.00 2.02 H new ATOM 295 N LEU A 21 12.470 -2.372 -0.875 1.00 0.18 N ATOM 296 CA LEU A 21 11.340 -2.476 -1.785 1.00 0.18 C ATOM 297 C LEU A 21 10.033 -2.100 -1.097 1.00 0.21 C ATOM 298 O LEU A 21 9.736 -2.580 -0.012 1.00 0.39 O ATOM 299 CB LEU A 21 11.233 -3.898 -2.323 1.00 0.21 C ATOM 300 CG LEU A 21 10.285 -4.055 -3.502 1.00 0.70 C ATOM 301 CD1 LEU A 21 10.893 -3.443 -4.743 1.00 1.20 C ATOM 302 CD2 LEU A 21 9.959 -5.516 -3.734 1.00 1.31 C ATOM 0 H LEU A 21 12.314 -2.788 0.043 1.00 0.18 H new ATOM 0 HA LEU A 21 11.511 -1.779 -2.606 1.00 0.18 H new ATOM 0 HB2 LEU A 21 12.225 -4.235 -2.623 1.00 0.21 H new ATOM 0 HB3 LEU A 21 10.903 -4.554 -1.518 1.00 0.21 H new ATOM 0 HG LEU A 21 9.356 -3.532 -3.274 1.00 0.70 H new ATOM 0 HD11 LEU A 21 10.206 -3.561 -5.581 1.00 1.20 H new ATOM 0 HD12 LEU A 21 11.078 -2.383 -4.572 1.00 1.20 H new ATOM 0 HD13 LEU A 21 11.834 -3.943 -4.972 1.00 1.20 H new ATOM 0 HD21 LEU A 21 9.280 -5.607 -4.582 1.00 1.31 H new ATOM 0 HD22 LEU A 21 10.877 -6.065 -3.944 1.00 1.31 H new ATOM 0 HD23 LEU A 21 9.485 -5.929 -2.843 1.00 1.31 H new ATOM 314 N CYS A 22 9.249 -1.246 -1.741 1.00 0.20 N ATOM 315 CA CYS A 22 7.966 -0.821 -1.192 1.00 0.21 C ATOM 316 C CYS A 22 6.856 -1.754 -1.666 1.00 0.20 C ATOM 317 O CYS A 22 7.000 -2.420 -2.693 1.00 0.31 O ATOM 318 CB CYS A 22 7.659 0.614 -1.625 1.00 0.24 C ATOM 319 SG CYS A 22 9.050 1.771 -1.409 1.00 0.35 S ATOM 0 H CYS A 22 9.478 -0.833 -2.645 1.00 0.20 H new ATOM 0 HA CYS A 22 8.021 -0.860 -0.104 1.00 0.21 H new ATOM 0 HB2 CYS A 22 7.364 0.610 -2.674 1.00 0.24 H new ATOM 0 HB3 CYS A 22 6.805 0.979 -1.055 1.00 0.24 H new ATOM 324 N TYR A 23 5.750 -1.807 -0.926 1.00 0.21 N ATOM 325 CA TYR A 23 4.638 -2.672 -1.301 1.00 0.20 C ATOM 326 C TYR A 23 3.300 -1.973 -1.130 1.00 0.19 C ATOM 327 O TYR A 23 3.124 -1.127 -0.249 1.00 0.20 O ATOM 328 CB TYR A 23 4.646 -3.977 -0.495 1.00 0.22 C ATOM 329 CG TYR A 23 4.319 -3.813 0.976 1.00 0.21 C ATOM 330 CD1 TYR A 23 3.002 -3.722 1.404 1.00 0.22 C ATOM 331 CD2 TYR A 23 5.327 -3.738 1.936 1.00 0.22 C ATOM 332 CE1 TYR A 23 2.695 -3.563 2.742 1.00 0.23 C ATOM 333 CE2 TYR A 23 5.027 -3.582 3.274 1.00 0.23 C ATOM 334 CZ TYR A 23 3.730 -3.530 3.681 1.00 0.23 C ATOM 335 OH TYR A 23 3.407 -3.337 5.006 1.00 0.25 O ATOM 0 H TYR A 23 5.602 -1.267 -0.073 1.00 0.21 H new ATOM 0 HA TYR A 23 4.771 -2.911 -2.356 1.00 0.20 H new ATOM 0 HB2 TYR A 23 3.928 -4.667 -0.938 1.00 0.22 H new ATOM 0 HB3 TYR A 23 5.629 -4.439 -0.586 1.00 0.22 H new ATOM 0 HD1 TYR A 23 2.203 -3.776 0.679 1.00 0.22 H new ATOM 0 HD2 TYR A 23 6.360 -3.803 1.628 1.00 0.22 H new ATOM 0 HE1 TYR A 23 1.667 -3.465 3.059 1.00 0.23 H new ATOM 0 HE2 TYR A 23 5.823 -3.501 3.999 1.00 0.23 H new ATOM 0 HH TYR A 23 4.225 -3.337 5.546 1.00 0.25 H new ATOM 345 N THR A 24 2.365 -2.346 -1.991 1.00 0.18 N ATOM 346 CA THR A 24 1.017 -1.799 -1.970 1.00 0.18 C ATOM 347 C THR A 24 0.001 -2.928 -1.844 1.00 0.16 C ATOM 348 O THR A 24 -0.243 -3.666 -2.796 1.00 0.18 O ATOM 349 CB THR A 24 0.714 -0.983 -3.243 1.00 0.22 C ATOM 350 OG1 THR A 24 1.624 0.117 -3.349 1.00 0.26 O ATOM 351 CG2 THR A 24 -0.718 -0.465 -3.227 1.00 0.25 C ATOM 0 H THR A 24 2.520 -3.037 -2.725 1.00 0.18 H new ATOM 0 HA THR A 24 0.945 -1.132 -1.111 1.00 0.18 H new ATOM 0 HB THR A 24 0.836 -1.639 -4.105 1.00 0.22 H new ATOM 0 HG1 THR A 24 1.426 0.629 -4.161 1.00 0.26 H new ATOM 0 HG21 THR A 24 -0.908 0.107 -4.135 1.00 0.25 H new ATOM 0 HG22 THR A 24 -1.409 -1.307 -3.177 1.00 0.25 H new ATOM 0 HG23 THR A 24 -0.864 0.176 -2.357 1.00 0.25 H new ATOM 359 N LYS A 25 -0.586 -3.051 -0.664 1.00 0.16 N ATOM 360 CA LYS A 25 -1.563 -4.094 -0.389 1.00 0.17 C ATOM 361 C LYS A 25 -2.981 -3.584 -0.608 1.00 0.16 C ATOM 362 O LYS A 25 -3.428 -2.673 0.081 1.00 0.19 O ATOM 363 CB LYS A 25 -1.412 -4.550 1.062 1.00 0.23 C ATOM 364 CG LYS A 25 -1.908 -5.957 1.331 1.00 0.35 C ATOM 365 CD LYS A 25 -0.764 -6.953 1.292 1.00 0.60 C ATOM 366 CE LYS A 25 -1.107 -8.227 2.046 1.00 0.69 C ATOM 367 NZ LYS A 25 0.031 -9.188 2.063 1.00 0.75 N ATOM 0 H LYS A 25 -0.400 -2.434 0.127 1.00 0.16 H new ATOM 0 HA LYS A 25 -1.385 -4.926 -1.070 1.00 0.17 H new ATOM 0 HB2 LYS A 25 -0.360 -4.489 1.342 1.00 0.23 H new ATOM 0 HB3 LYS A 25 -1.954 -3.857 1.706 1.00 0.23 H new ATOM 0 HG2 LYS A 25 -2.395 -5.995 2.305 1.00 0.35 H new ATOM 0 HG3 LYS A 25 -2.658 -6.230 0.589 1.00 0.35 H new ATOM 0 HD2 LYS A 25 -0.527 -7.195 0.256 1.00 0.60 H new ATOM 0 HD3 LYS A 25 0.128 -6.501 1.726 1.00 0.60 H new ATOM 0 HE2 LYS A 25 -1.387 -7.978 3.070 1.00 0.69 H new ATOM 0 HE3 LYS A 25 -1.974 -8.700 1.584 1.00 0.69 H new ATOM 0 HZ1 LYS A 25 -0.082 -9.846 2.860 1.00 0.75 H new ATOM 0 HZ2 LYS A 25 0.046 -9.724 1.172 1.00 0.75 H new ATOM 0 HZ3 LYS A 25 0.924 -8.666 2.169 1.00 0.75 H new ATOM 381 N THR A 26 -3.687 -4.176 -1.565 1.00 0.18 N ATOM 382 CA THR A 26 -5.056 -3.773 -1.858 1.00 0.21 C ATOM 383 C THR A 26 -6.032 -4.878 -1.480 1.00 0.24 C ATOM 384 O THR A 26 -5.905 -6.012 -1.933 1.00 0.28 O ATOM 385 CB THR A 26 -5.238 -3.424 -3.345 1.00 0.26 C ATOM 386 OG1 THR A 26 -5.033 -4.590 -4.149 1.00 0.35 O ATOM 387 CG2 THR A 26 -4.267 -2.333 -3.767 1.00 0.31 C ATOM 0 H THR A 26 -3.335 -4.934 -2.149 1.00 0.18 H new ATOM 0 HA THR A 26 -5.263 -2.883 -1.264 1.00 0.21 H new ATOM 0 HB THR A 26 -6.255 -3.058 -3.489 1.00 0.26 H new ATOM 0 HG1 THR A 26 -5.326 -5.384 -3.655 1.00 0.35 H new ATOM 0 HG21 THR A 26 -4.414 -2.103 -4.822 1.00 0.31 H new ATOM 0 HG22 THR A 26 -4.445 -1.437 -3.172 1.00 0.31 H new ATOM 0 HG23 THR A 26 -3.244 -2.675 -3.610 1.00 0.31 H new ATOM 395 N TRP A 27 -7.007 -4.539 -0.650 1.00 0.25 N ATOM 396 CA TRP A 27 -7.999 -5.511 -0.198 1.00 0.31 C ATOM 397 C TRP A 27 -9.309 -4.815 0.165 1.00 0.37 C ATOM 398 O TRP A 27 -9.374 -3.589 0.249 1.00 0.38 O ATOM 399 CB TRP A 27 -7.461 -6.289 1.017 1.00 0.32 C ATOM 400 CG TRP A 27 -6.790 -5.397 2.016 1.00 0.30 C ATOM 401 CD1 TRP A 27 -7.097 -4.097 2.249 1.00 0.31 C ATOM 402 CD2 TRP A 27 -5.713 -5.715 2.910 1.00 0.32 C ATOM 403 NE1 TRP A 27 -6.282 -3.576 3.210 1.00 0.32 N ATOM 404 CE2 TRP A 27 -5.428 -4.545 3.640 1.00 0.32 C ATOM 405 CE3 TRP A 27 -4.961 -6.861 3.167 1.00 0.35 C ATOM 406 CZ2 TRP A 27 -4.430 -4.488 4.605 1.00 0.36 C ATOM 407 CZ3 TRP A 27 -3.968 -6.798 4.129 1.00 0.39 C ATOM 408 CH2 TRP A 27 -3.712 -5.621 4.836 1.00 0.39 C ATOM 0 H TRP A 27 -7.135 -3.599 -0.274 1.00 0.25 H new ATOM 0 HA TRP A 27 -8.193 -6.210 -1.012 1.00 0.31 H new ATOM 0 HB2 TRP A 27 -8.283 -6.817 1.500 1.00 0.32 H new ATOM 0 HB3 TRP A 27 -6.754 -7.045 0.676 1.00 0.32 H new ATOM 0 HD1 TRP A 27 -7.879 -3.550 1.743 1.00 0.31 H new ATOM 0 HE1 TRP A 27 -6.308 -2.615 3.552 1.00 0.32 H new ATOM 0 HE3 TRP A 27 -5.149 -7.777 2.627 1.00 0.35 H new ATOM 0 HZ2 TRP A 27 -4.231 -3.578 5.152 1.00 0.36 H new ATOM 0 HZ3 TRP A 27 -3.378 -7.678 4.338 1.00 0.39 H new ATOM 0 HH2 TRP A 27 -2.929 -5.610 5.580 1.00 0.39 H new ATOM 419 N CYS A 28 -10.348 -5.609 0.363 1.00 0.45 N ATOM 420 CA CYS A 28 -11.664 -5.089 0.727 1.00 0.54 C ATOM 421 C CYS A 28 -12.550 -6.206 1.269 1.00 0.62 C ATOM 422 O CYS A 28 -12.902 -7.136 0.542 1.00 0.64 O ATOM 423 CB CYS A 28 -12.316 -4.425 -0.491 1.00 0.59 C ATOM 424 SG CYS A 28 -14.132 -4.578 -0.564 1.00 1.31 S ATOM 0 H CYS A 28 -10.309 -6.625 0.278 1.00 0.45 H new ATOM 0 HA CYS A 28 -11.544 -4.342 1.512 1.00 0.54 H new ATOM 0 HB2 CYS A 28 -12.054 -3.367 -0.494 1.00 0.59 H new ATOM 0 HB3 CYS A 28 -11.892 -4.861 -1.395 1.00 0.59 H new ATOM 0 HG CYS A 28 -14.575 -3.981 -1.630 1.00 1.31 H new ATOM 534 N LYS A 37 -12.951 0.388 1.030 1.00 0.68 N ATOM 535 CA LYS A 37 -11.749 -0.345 0.683 1.00 0.57 C ATOM 536 C LYS A 37 -10.554 0.110 1.514 1.00 0.52 C ATOM 537 O LYS A 37 -10.416 1.289 1.841 1.00 0.60 O ATOM 538 CB LYS A 37 -11.442 -0.173 -0.804 1.00 0.62 C ATOM 539 CG LYS A 37 -12.563 -0.643 -1.717 1.00 0.84 C ATOM 540 CD LYS A 37 -12.142 -0.609 -3.177 1.00 1.27 C ATOM 541 CE LYS A 37 -13.271 -1.055 -4.093 1.00 1.92 C ATOM 542 NZ LYS A 37 -12.846 -1.093 -5.519 1.00 2.59 N ATOM 0 HA LYS A 37 -11.928 -1.398 0.900 1.00 0.57 H new ATOM 0 HB2 LYS A 37 -11.239 0.879 -1.005 1.00 0.62 H new ATOM 0 HB3 LYS A 37 -10.533 -0.725 -1.045 1.00 0.62 H new ATOM 0 HG2 LYS A 37 -12.855 -1.657 -1.445 1.00 0.84 H new ATOM 0 HG3 LYS A 37 -13.439 -0.010 -1.575 1.00 0.84 H new ATOM 0 HD2 LYS A 37 -11.833 0.402 -3.444 1.00 1.27 H new ATOM 0 HD3 LYS A 37 -11.277 -1.256 -3.322 1.00 1.27 H new ATOM 0 HE2 LYS A 37 -13.615 -2.044 -3.790 1.00 1.92 H new ATOM 0 HE3 LYS A 37 -14.117 -0.376 -3.984 1.00 1.92 H new ATOM 0 HZ1 LYS A 37 -13.644 -1.402 -6.111 1.00 2.59 H new ATOM 0 HZ2 LYS A 37 -12.541 -0.144 -5.816 1.00 2.59 H new ATOM 0 HZ3 LYS A 37 -12.056 -1.760 -5.628 1.00 2.59 H new ATOM 556 N VAL A 38 -9.698 -0.846 1.847 1.00 0.44 N ATOM 557 CA VAL A 38 -8.495 -0.579 2.629 1.00 0.42 C ATOM 558 C VAL A 38 -7.256 -0.915 1.808 1.00 0.33 C ATOM 559 O VAL A 38 -7.329 -1.696 0.861 1.00 0.29 O ATOM 560 CB VAL A 38 -8.488 -1.407 3.935 1.00 0.50 C ATOM 561 CG1 VAL A 38 -7.279 -1.082 4.807 1.00 1.00 C ATOM 562 CG2 VAL A 38 -9.774 -1.175 4.704 1.00 1.21 C ATOM 0 H VAL A 38 -9.815 -1.825 1.585 1.00 0.44 H new ATOM 0 HA VAL A 38 -8.487 0.480 2.888 1.00 0.42 H new ATOM 0 HB VAL A 38 -8.418 -2.460 3.662 1.00 0.50 H new ATOM 0 HG11 VAL A 38 -7.312 -1.685 5.714 1.00 1.00 H new ATOM 0 HG12 VAL A 38 -6.364 -1.303 4.258 1.00 1.00 H new ATOM 0 HG13 VAL A 38 -7.296 -0.025 5.073 1.00 1.00 H new ATOM 0 HG21 VAL A 38 -9.760 -1.762 5.622 1.00 1.21 H new ATOM 0 HG22 VAL A 38 -9.864 -0.117 4.951 1.00 1.21 H new ATOM 0 HG23 VAL A 38 -10.624 -1.478 4.092 1.00 1.21 H new ATOM 572 N ILE A 39 -6.129 -0.304 2.151 1.00 0.33 N ATOM 573 CA ILE A 39 -4.876 -0.559 1.448 1.00 0.28 C ATOM 574 C ILE A 39 -3.679 -0.364 2.379 1.00 0.33 C ATOM 575 O ILE A 39 -3.490 0.714 2.944 1.00 0.55 O ATOM 576 CB ILE A 39 -4.734 0.341 0.197 1.00 0.32 C ATOM 577 CG1 ILE A 39 -5.687 -0.135 -0.904 1.00 0.31 C ATOM 578 CG2 ILE A 39 -3.298 0.345 -0.304 1.00 0.36 C ATOM 579 CD1 ILE A 39 -5.706 0.757 -2.127 1.00 0.40 C ATOM 0 H ILE A 39 -6.056 0.372 2.912 1.00 0.33 H new ATOM 0 HA ILE A 39 -4.895 -1.597 1.116 1.00 0.28 H new ATOM 0 HB ILE A 39 -4.998 1.362 0.472 1.00 0.32 H new ATOM 0 HG12 ILE A 39 -5.403 -1.143 -1.206 1.00 0.31 H new ATOM 0 HG13 ILE A 39 -6.696 -0.197 -0.496 1.00 0.31 H new ATOM 0 HG21 ILE A 39 -3.221 0.984 -1.184 1.00 0.36 H new ATOM 0 HG22 ILE A 39 -2.641 0.724 0.478 1.00 0.36 H new ATOM 0 HG23 ILE A 39 -3.001 -0.671 -0.566 1.00 0.36 H new ATOM 0 HD11 ILE A 39 -6.404 0.354 -2.861 1.00 0.40 H new ATOM 0 HD12 ILE A 39 -6.020 1.761 -1.841 1.00 0.40 H new ATOM 0 HD13 ILE A 39 -4.707 0.800 -2.562 1.00 0.40 H new ATOM 591 N GLU A 40 -2.872 -1.415 2.532 1.00 0.22 N ATOM 592 CA GLU A 40 -1.700 -1.367 3.406 1.00 0.24 C ATOM 593 C GLU A 40 -0.435 -1.024 2.627 1.00 0.26 C ATOM 594 O GLU A 40 -0.042 -1.745 1.715 1.00 0.54 O ATOM 595 CB GLU A 40 -1.510 -2.709 4.120 1.00 0.28 C ATOM 596 CG GLU A 40 -0.380 -2.701 5.138 1.00 0.62 C ATOM 597 CD GLU A 40 -0.607 -1.703 6.256 1.00 1.31 C ATOM 598 OE1 GLU A 40 -1.264 -2.068 7.254 1.00 1.43 O ATOM 599 OE2 GLU A 40 -0.129 -0.556 6.134 1.00 2.21 O ATOM 0 H GLU A 40 -3.009 -2.310 2.062 1.00 0.22 H new ATOM 0 HA GLU A 40 -1.875 -0.583 4.143 1.00 0.24 H new ATOM 0 HB2 GLU A 40 -2.439 -2.979 4.622 1.00 0.28 H new ATOM 0 HB3 GLU A 40 -1.313 -3.482 3.377 1.00 0.28 H new ATOM 0 HG2 GLU A 40 -0.273 -3.699 5.563 1.00 0.62 H new ATOM 0 HG3 GLU A 40 0.557 -2.467 4.633 1.00 0.62 H new ATOM 606 N LEU A 41 0.208 0.073 3.005 1.00 0.19 N ATOM 607 CA LEU A 41 1.436 0.503 2.349 1.00 0.22 C ATOM 608 C LEU A 41 2.611 0.399 3.308 1.00 0.21 C ATOM 609 O LEU A 41 2.475 0.668 4.500 1.00 0.29 O ATOM 610 CB LEU A 41 1.310 1.941 1.844 1.00 0.34 C ATOM 611 CG LEU A 41 0.072 2.231 0.995 1.00 0.36 C ATOM 612 CD1 LEU A 41 0.078 3.675 0.517 1.00 1.06 C ATOM 613 CD2 LEU A 41 -0.003 1.280 -0.190 1.00 1.30 C ATOM 0 H LEU A 41 -0.101 0.682 3.763 1.00 0.19 H new ATOM 0 HA LEU A 41 1.609 -0.153 1.496 1.00 0.22 H new ATOM 0 HB2 LEU A 41 1.305 2.611 2.704 1.00 0.34 H new ATOM 0 HB3 LEU A 41 2.197 2.181 1.257 1.00 0.34 H new ATOM 0 HG LEU A 41 -0.810 2.076 1.616 1.00 0.36 H new ATOM 0 HD11 LEU A 41 -0.811 3.862 -0.086 1.00 1.06 H new ATOM 0 HD12 LEU A 41 0.080 4.343 1.378 1.00 1.06 H new ATOM 0 HD13 LEU A 41 0.969 3.855 -0.085 1.00 1.06 H new ATOM 0 HD21 LEU A 41 -0.891 1.504 -0.781 1.00 1.30 H new ATOM 0 HD22 LEU A 41 0.885 1.401 -0.810 1.00 1.30 H new ATOM 0 HD23 LEU A 41 -0.057 0.253 0.171 1.00 1.30 H new ATOM 625 N GLY A 42 3.762 0.007 2.781 1.00 0.21 N ATOM 626 CA GLY A 42 4.941 -0.123 3.617 1.00 0.22 C ATOM 627 C GLY A 42 6.177 -0.502 2.834 1.00 0.20 C ATOM 628 O GLY A 42 6.292 -0.187 1.649 1.00 0.24 O ATOM 0 H GLY A 42 3.902 -0.222 1.797 1.00 0.21 H new ATOM 0 HA2 GLY A 42 5.119 0.820 4.134 1.00 0.22 H new ATOM 0 HA3 GLY A 42 4.756 -0.877 4.382 1.00 0.22 H new ATOM 632 N CYS A 43 7.107 -1.182 3.498 1.00 0.21 N ATOM 633 CA CYS A 43 8.344 -1.601 2.856 1.00 0.21 C ATOM 634 C CYS A 43 8.674 -3.053 3.190 1.00 0.17 C ATOM 635 O CYS A 43 8.080 -3.649 4.090 1.00 0.22 O ATOM 636 CB CYS A 43 9.496 -0.693 3.283 1.00 0.26 C ATOM 637 SG CYS A 43 10.829 -0.561 2.050 1.00 1.25 S ATOM 0 H CYS A 43 7.026 -1.453 4.478 1.00 0.21 H new ATOM 0 HA CYS A 43 8.206 -1.522 1.778 1.00 0.21 H new ATOM 0 HB2 CYS A 43 9.104 0.303 3.487 1.00 0.26 H new ATOM 0 HB3 CYS A 43 9.914 -1.068 4.217 1.00 0.26 H new ATOM 642 N ALA A 44 9.634 -3.606 2.458 1.00 0.19 N ATOM 643 CA ALA A 44 10.062 -4.984 2.643 1.00 0.19 C ATOM 644 C ALA A 44 11.278 -5.284 1.781 1.00 0.18 C ATOM 645 O ALA A 44 11.424 -4.737 0.688 1.00 0.20 O ATOM 646 CB ALA A 44 8.926 -5.934 2.307 1.00 0.23 C ATOM 0 H ALA A 44 10.136 -3.111 1.721 1.00 0.19 H new ATOM 0 HA ALA A 44 10.339 -5.126 3.688 1.00 0.19 H new ATOM 0 HB1 ALA A 44 9.258 -6.963 2.449 1.00 0.23 H new ATOM 0 HB2 ALA A 44 8.078 -5.733 2.961 1.00 0.23 H new ATOM 0 HB3 ALA A 44 8.626 -5.790 1.269 1.00 0.23 H new ATOM 652 N ALA A 45 12.150 -6.150 2.280 1.00 0.19 N ATOM 653 CA ALA A 45 13.353 -6.523 1.551 1.00 0.21 C ATOM 654 C ALA A 45 13.005 -7.062 0.171 1.00 0.20 C ATOM 655 O ALA A 45 13.803 -6.967 -0.763 1.00 0.22 O ATOM 656 CB ALA A 45 14.143 -7.556 2.337 1.00 0.24 C ATOM 0 H ALA A 45 12.046 -6.607 3.186 1.00 0.19 H new ATOM 0 HA ALA A 45 13.967 -5.631 1.423 1.00 0.21 H new ATOM 0 HB1 ALA A 45 15.041 -7.827 1.782 1.00 0.24 H new ATOM 0 HB2 ALA A 45 14.426 -7.139 3.303 1.00 0.24 H new ATOM 0 HB3 ALA A 45 13.529 -8.444 2.491 1.00 0.24 H new ATOM 662 N THR A 46 11.801 -7.618 0.048 1.00 0.19 N ATOM 663 CA THR A 46 11.344 -8.182 -1.215 1.00 0.21 C ATOM 664 C THR A 46 9.823 -8.148 -1.324 1.00 0.20 C ATOM 665 O THR A 46 9.118 -8.080 -0.317 1.00 0.22 O ATOM 666 CB THR A 46 11.811 -9.640 -1.378 1.00 0.24 C ATOM 667 OG1 THR A 46 11.557 -10.373 -0.174 1.00 0.25 O ATOM 668 CG2 THR A 46 13.292 -9.712 -1.718 1.00 0.31 C ATOM 0 H THR A 46 11.126 -7.689 0.810 1.00 0.19 H new ATOM 0 HA THR A 46 11.779 -7.567 -2.003 1.00 0.21 H new ATOM 0 HB THR A 46 11.250 -10.082 -2.201 1.00 0.24 H new ATOM 0 HG1 THR A 46 11.855 -11.300 -0.286 1.00 0.25 H new ATOM 0 HG21 THR A 46 13.590 -10.755 -1.826 1.00 0.31 H new ATOM 0 HG22 THR A 46 13.477 -9.183 -2.653 1.00 0.31 H new ATOM 0 HG23 THR A 46 13.872 -9.250 -0.919 1.00 0.31 H new ATOM 676 N CYS A 47 9.333 -8.190 -2.560 1.00 0.21 N ATOM 677 CA CYS A 47 7.897 -8.186 -2.833 1.00 0.24 C ATOM 678 C CYS A 47 7.174 -9.204 -1.945 1.00 0.25 C ATOM 679 O CYS A 47 7.468 -10.399 -2.005 1.00 0.32 O ATOM 680 CB CYS A 47 7.653 -8.516 -4.309 1.00 0.29 C ATOM 681 SG CYS A 47 5.931 -8.292 -4.857 1.00 0.32 S ATOM 0 H CYS A 47 9.915 -8.228 -3.397 1.00 0.21 H new ATOM 0 HA CYS A 47 7.502 -7.194 -2.612 1.00 0.24 H new ATOM 0 HB2 CYS A 47 8.300 -7.888 -4.921 1.00 0.29 H new ATOM 0 HB3 CYS A 47 7.948 -9.550 -4.491 1.00 0.29 H new ATOM 686 N PRO A 48 6.217 -8.752 -1.108 1.00 0.27 N ATOM 687 CA PRO A 48 5.474 -9.641 -0.208 1.00 0.33 C ATOM 688 C PRO A 48 4.389 -10.434 -0.922 1.00 0.36 C ATOM 689 O PRO A 48 4.008 -10.117 -2.049 1.00 0.36 O ATOM 690 CB PRO A 48 4.845 -8.672 0.788 1.00 0.38 C ATOM 691 CG PRO A 48 4.621 -7.438 -0.004 1.00 0.49 C ATOM 692 CD PRO A 48 5.774 -7.348 -0.968 1.00 0.35 C ATOM 0 HA PRO A 48 6.121 -10.394 0.241 1.00 0.33 H new ATOM 0 HB2 PRO A 48 3.910 -9.063 1.190 1.00 0.38 H new ATOM 0 HB3 PRO A 48 5.504 -8.488 1.636 1.00 0.38 H new ATOM 0 HG2 PRO A 48 3.671 -7.483 -0.536 1.00 0.49 H new ATOM 0 HG3 PRO A 48 4.584 -6.561 0.642 1.00 0.49 H new ATOM 0 HD2 PRO A 48 5.465 -6.927 -1.925 1.00 0.35 H new ATOM 0 HD3 PRO A 48 6.571 -6.712 -0.582 1.00 0.35 H new ATOM 700 N THR A 49 3.897 -11.470 -0.251 1.00 0.42 N ATOM 701 CA THR A 49 2.846 -12.315 -0.802 1.00 0.49 C ATOM 702 C THR A 49 1.488 -11.939 -0.226 1.00 0.50 C ATOM 703 O THR A 49 1.401 -11.306 0.825 1.00 0.54 O ATOM 704 CB THR A 49 3.113 -13.806 -0.528 1.00 0.63 C ATOM 705 OG1 THR A 49 3.578 -13.986 0.815 1.00 0.69 O ATOM 706 CG2 THR A 49 4.136 -14.358 -1.508 1.00 0.68 C ATOM 0 H THR A 49 4.212 -11.745 0.680 1.00 0.42 H new ATOM 0 HA THR A 49 2.843 -12.152 -1.880 1.00 0.49 H new ATOM 0 HB THR A 49 2.178 -14.351 -0.658 1.00 0.63 H new ATOM 0 HG1 THR A 49 3.743 -14.938 0.979 1.00 0.69 H new ATOM 0 HG21 THR A 49 4.310 -15.413 -1.297 1.00 0.68 H new ATOM 0 HG22 THR A 49 3.761 -14.249 -2.526 1.00 0.68 H new ATOM 0 HG23 THR A 49 5.072 -13.808 -1.405 1.00 0.68 H new ATOM 714 N VAL A 50 0.434 -12.336 -0.926 1.00 0.54 N ATOM 715 CA VAL A 50 -0.927 -12.035 -0.494 1.00 0.58 C ATOM 716 C VAL A 50 -1.773 -13.301 -0.370 1.00 0.75 C ATOM 717 O VAL A 50 -1.290 -14.406 -0.617 1.00 0.84 O ATOM 718 CB VAL A 50 -1.611 -11.054 -1.459 1.00 0.50 C ATOM 719 CG1 VAL A 50 -1.166 -9.629 -1.173 1.00 0.42 C ATOM 720 CG2 VAL A 50 -1.323 -11.431 -2.906 1.00 0.57 C ATOM 0 H VAL A 50 0.494 -12.867 -1.795 1.00 0.54 H new ATOM 0 HA VAL A 50 -0.850 -11.572 0.490 1.00 0.58 H new ATOM 0 HB VAL A 50 -2.688 -11.114 -1.303 1.00 0.50 H new ATOM 0 HG11 VAL A 50 -1.660 -8.948 -1.866 1.00 0.42 H new ATOM 0 HG12 VAL A 50 -1.432 -9.363 -0.150 1.00 0.42 H new ATOM 0 HG13 VAL A 50 -0.086 -9.553 -1.298 1.00 0.42 H new ATOM 0 HG21 VAL A 50 -1.817 -10.723 -3.572 1.00 0.57 H new ATOM 0 HG22 VAL A 50 -0.248 -11.405 -3.082 1.00 0.57 H new ATOM 0 HG23 VAL A 50 -1.698 -12.436 -3.102 1.00 0.57 H new ATOM 730 N GLU A 51 -3.041 -13.132 0.014 1.00 0.81 N ATOM 731 CA GLU A 51 -3.947 -14.265 0.180 1.00 0.98 C ATOM 732 C GLU A 51 -4.885 -14.429 -1.025 1.00 0.93 C ATOM 733 O GLU A 51 -4.426 -14.451 -2.167 1.00 0.92 O ATOM 734 CB GLU A 51 -4.734 -14.127 1.492 1.00 1.09 C ATOM 735 CG GLU A 51 -5.282 -12.732 1.750 1.00 0.99 C ATOM 736 CD GLU A 51 -5.578 -12.486 3.216 1.00 1.22 C ATOM 737 OE1 GLU A 51 -6.578 -13.036 3.721 1.00 1.39 O ATOM 738 OE2 GLU A 51 -4.806 -11.744 3.861 1.00 1.31 O ATOM 0 H GLU A 51 -3.460 -12.224 0.215 1.00 0.81 H new ATOM 0 HA GLU A 51 -3.346 -15.173 0.233 1.00 0.98 H new ATOM 0 HB2 GLU A 51 -5.564 -14.834 1.480 1.00 1.09 H new ATOM 0 HB3 GLU A 51 -4.086 -14.409 2.322 1.00 1.09 H new ATOM 0 HG2 GLU A 51 -4.563 -11.992 1.399 1.00 0.99 H new ATOM 0 HG3 GLU A 51 -6.194 -12.590 1.170 1.00 0.99 H new ATOM 745 N SER A 52 -6.193 -14.556 -0.776 1.00 0.98 N ATOM 746 CA SER A 52 -7.163 -14.752 -1.852 1.00 0.97 C ATOM 747 C SER A 52 -7.819 -13.454 -2.343 1.00 0.78 C ATOM 748 O SER A 52 -7.548 -12.983 -3.449 1.00 0.75 O ATOM 749 CB SER A 52 -8.250 -15.727 -1.399 1.00 1.11 C ATOM 750 OG SER A 52 -9.217 -15.921 -2.417 1.00 1.15 O ATOM 0 H SER A 52 -6.600 -14.526 0.159 1.00 0.98 H new ATOM 0 HA SER A 52 -6.602 -15.156 -2.694 1.00 0.97 H new ATOM 0 HB2 SER A 52 -7.798 -16.683 -1.135 1.00 1.11 H new ATOM 0 HB3 SER A 52 -8.735 -15.345 -0.501 1.00 1.11 H new ATOM 0 HG SER A 52 -9.900 -16.550 -2.104 1.00 1.15 H new ATOM 756 N TYR A 53 -8.687 -12.894 -1.504 1.00 0.73 N ATOM 757 CA TYR A 53 -9.461 -11.688 -1.829 1.00 0.62 C ATOM 758 C TYR A 53 -8.660 -10.381 -1.785 1.00 0.57 C ATOM 759 O TYR A 53 -9.164 -9.367 -1.301 1.00 0.72 O ATOM 760 CB TYR A 53 -10.634 -11.585 -0.855 1.00 0.64 C ATOM 761 CG TYR A 53 -10.246 -11.835 0.591 1.00 0.69 C ATOM 762 CD1 TYR A 53 -9.265 -11.071 1.217 1.00 0.66 C ATOM 763 CD2 TYR A 53 -10.866 -12.833 1.331 1.00 0.93 C ATOM 764 CE1 TYR A 53 -8.916 -11.294 2.534 1.00 0.77 C ATOM 765 CE2 TYR A 53 -10.521 -13.064 2.650 1.00 1.05 C ATOM 766 CZ TYR A 53 -9.547 -12.292 3.246 1.00 0.94 C ATOM 767 OH TYR A 53 -9.202 -12.519 4.559 1.00 1.10 O ATOM 0 H TYR A 53 -8.878 -13.263 -0.572 1.00 0.73 H new ATOM 0 HA TYR A 53 -9.789 -11.803 -2.862 1.00 0.62 H new ATOM 0 HB2 TYR A 53 -11.078 -10.593 -0.937 1.00 0.64 H new ATOM 0 HB3 TYR A 53 -11.401 -12.302 -1.146 1.00 0.64 H new ATOM 0 HD1 TYR A 53 -8.768 -10.289 0.662 1.00 0.66 H new ATOM 0 HD2 TYR A 53 -11.631 -13.439 0.868 1.00 0.93 H new ATOM 0 HE1 TYR A 53 -8.153 -10.690 3.004 1.00 0.77 H new ATOM 0 HE2 TYR A 53 -11.012 -13.846 3.210 1.00 1.05 H new ATOM 0 HH TYR A 53 -8.254 -12.763 4.611 1.00 1.10 H new ATOM 777 N GLN A 54 -7.437 -10.381 -2.294 1.00 0.61 N ATOM 778 CA GLN A 54 -6.627 -9.162 -2.285 1.00 0.70 C ATOM 779 C GLN A 54 -5.634 -9.135 -3.443 1.00 0.66 C ATOM 780 O GLN A 54 -5.568 -10.064 -4.249 1.00 0.81 O ATOM 781 CB GLN A 54 -5.887 -9.012 -0.952 1.00 0.85 C ATOM 782 CG GLN A 54 -4.775 -10.021 -0.758 1.00 0.89 C ATOM 783 CD GLN A 54 -5.128 -11.365 -1.349 1.00 1.62 C ATOM 784 OE1 GLN A 54 -6.021 -12.043 -0.857 1.00 2.37 O ATOM 785 NE2 GLN A 54 -4.441 -11.745 -2.419 1.00 1.90 N ATOM 0 H GLN A 54 -6.985 -11.194 -2.713 1.00 0.61 H new ATOM 0 HA GLN A 54 -7.308 -8.320 -2.408 1.00 0.70 H new ATOM 0 HB2 GLN A 54 -5.469 -8.007 -0.889 1.00 0.85 H new ATOM 0 HB3 GLN A 54 -6.603 -9.111 -0.136 1.00 0.85 H new ATOM 0 HG2 GLN A 54 -3.861 -9.649 -1.222 1.00 0.89 H new ATOM 0 HG3 GLN A 54 -4.569 -10.135 0.306 1.00 0.89 H new ATOM 0 HE21 GLN A 54 -3.705 -11.145 -2.792 1.00 1.90 H new ATOM 0 HE22 GLN A 54 -4.649 -12.637 -2.868 1.00 1.90 H new ATOM 794 N ASP A 55 -4.868 -8.055 -3.509 1.00 0.50 N ATOM 795 CA ASP A 55 -3.866 -7.869 -4.547 1.00 0.46 C ATOM 796 C ASP A 55 -2.696 -7.076 -3.981 1.00 0.40 C ATOM 797 O ASP A 55 -2.831 -6.417 -2.955 1.00 0.38 O ATOM 798 CB ASP A 55 -4.465 -7.132 -5.747 1.00 0.49 C ATOM 799 CG ASP A 55 -3.784 -7.503 -7.050 1.00 0.70 C ATOM 800 OD1 ASP A 55 -2.794 -6.834 -7.414 1.00 0.84 O ATOM 801 OD2 ASP A 55 -4.242 -8.460 -7.708 1.00 0.90 O ATOM 0 H ASP A 55 -4.924 -7.284 -2.844 1.00 0.50 H new ATOM 0 HA ASP A 55 -3.518 -8.846 -4.883 1.00 0.46 H new ATOM 0 HB2 ASP A 55 -5.528 -7.361 -5.817 1.00 0.49 H new ATOM 0 HB3 ASP A 55 -4.381 -6.057 -5.589 1.00 0.49 H new ATOM 806 N ILE A 56 -1.547 -7.152 -4.632 1.00 0.38 N ATOM 807 CA ILE A 56 -0.374 -6.427 -4.166 1.00 0.34 C ATOM 808 C ILE A 56 0.566 -6.065 -5.309 1.00 0.33 C ATOM 809 O ILE A 56 0.729 -6.826 -6.264 1.00 0.36 O ATOM 810 CB ILE A 56 0.408 -7.235 -3.110 1.00 0.37 C ATOM 811 CG1 ILE A 56 1.597 -6.424 -2.592 1.00 0.62 C ATOM 812 CG2 ILE A 56 0.876 -8.559 -3.694 1.00 0.49 C ATOM 813 CD1 ILE A 56 1.607 -6.256 -1.088 1.00 0.55 C ATOM 0 H ILE A 56 -1.400 -7.703 -5.478 1.00 0.38 H new ATOM 0 HA ILE A 56 -0.747 -5.508 -3.714 1.00 0.34 H new ATOM 0 HB ILE A 56 -0.256 -7.446 -2.272 1.00 0.37 H new ATOM 0 HG12 ILE A 56 2.521 -6.912 -2.901 1.00 0.62 H new ATOM 0 HG13 ILE A 56 1.585 -5.439 -3.059 1.00 0.62 H new ATOM 0 HG21 ILE A 56 1.426 -9.117 -2.936 1.00 0.49 H new ATOM 0 HG22 ILE A 56 0.012 -9.140 -4.017 1.00 0.49 H new ATOM 0 HG23 ILE A 56 1.526 -8.370 -4.549 1.00 0.49 H new ATOM 0 HD11 ILE A 56 2.478 -5.671 -0.793 1.00 0.55 H new ATOM 0 HD12 ILE A 56 0.700 -5.740 -0.773 1.00 0.55 H new ATOM 0 HD13 ILE A 56 1.650 -7.236 -0.613 1.00 0.55 H new ATOM 825 N LYS A 57 1.177 -4.893 -5.199 1.00 0.34 N ATOM 826 CA LYS A 57 2.124 -4.420 -6.196 1.00 0.36 C ATOM 827 C LYS A 57 3.421 -4.021 -5.511 1.00 0.33 C ATOM 828 O LYS A 57 3.412 -3.404 -4.447 1.00 0.53 O ATOM 829 CB LYS A 57 1.529 -3.248 -6.984 1.00 0.40 C ATOM 830 CG LYS A 57 2.394 -1.994 -7.023 1.00 1.32 C ATOM 831 CD LYS A 57 3.513 -2.107 -8.049 1.00 1.62 C ATOM 832 CE LYS A 57 2.972 -2.116 -9.471 1.00 2.06 C ATOM 833 NZ LYS A 57 4.064 -2.199 -10.480 1.00 2.48 N ATOM 0 H LYS A 57 1.031 -4.249 -4.422 1.00 0.34 H new ATOM 0 HA LYS A 57 2.336 -5.220 -6.905 1.00 0.36 H new ATOM 0 HB2 LYS A 57 1.343 -3.575 -8.007 1.00 0.40 H new ATOM 0 HB3 LYS A 57 0.562 -2.991 -6.550 1.00 0.40 H new ATOM 0 HG2 LYS A 57 1.771 -1.131 -7.259 1.00 1.32 H new ATOM 0 HG3 LYS A 57 2.823 -1.818 -6.036 1.00 1.32 H new ATOM 0 HD2 LYS A 57 4.204 -1.273 -7.928 1.00 1.62 H new ATOM 0 HD3 LYS A 57 4.081 -3.020 -7.870 1.00 1.62 H new ATOM 0 HE2 LYS A 57 2.296 -2.962 -9.597 1.00 2.06 H new ATOM 0 HE3 LYS A 57 2.387 -1.212 -9.643 1.00 2.06 H new ATOM 0 HZ1 LYS A 57 3.732 -1.806 -11.384 1.00 2.48 H new ATOM 0 HZ2 LYS A 57 4.886 -1.656 -10.147 1.00 2.48 H new ATOM 0 HZ3 LYS A 57 4.337 -3.193 -10.615 1.00 2.48 H new ATOM 847 N CYS A 58 4.531 -4.381 -6.127 1.00 0.23 N ATOM 848 CA CYS A 58 5.836 -4.077 -5.569 1.00 0.21 C ATOM 849 C CYS A 58 6.682 -3.208 -6.489 1.00 0.17 C ATOM 850 O CYS A 58 6.837 -3.487 -7.678 1.00 0.29 O ATOM 851 CB CYS A 58 6.585 -5.365 -5.247 1.00 0.31 C ATOM 852 SG CYS A 58 6.061 -6.804 -6.232 1.00 1.04 S ATOM 0 H CYS A 58 4.556 -4.884 -7.014 1.00 0.23 H new ATOM 0 HA CYS A 58 5.662 -3.509 -4.655 1.00 0.21 H new ATOM 0 HB2 CYS A 58 7.651 -5.201 -5.405 1.00 0.31 H new ATOM 0 HB3 CYS A 58 6.451 -5.595 -4.190 1.00 0.31 H new ATOM 857 N CYS A 59 7.222 -2.151 -5.904 1.00 0.20 N ATOM 858 CA CYS A 59 8.093 -1.220 -6.602 1.00 0.22 C ATOM 859 C CYS A 59 9.201 -0.797 -5.657 1.00 0.18 C ATOM 860 O CYS A 59 9.142 -1.090 -4.468 1.00 0.30 O ATOM 861 CB CYS A 59 7.325 0.008 -7.091 1.00 0.38 C ATOM 862 SG CYS A 59 6.452 -0.232 -8.672 1.00 0.68 S ATOM 0 H CYS A 59 7.067 -1.914 -4.924 1.00 0.20 H new ATOM 0 HA CYS A 59 8.509 -1.715 -7.480 1.00 0.22 H new ATOM 0 HB2 CYS A 59 6.600 0.295 -6.329 1.00 0.38 H new ATOM 0 HB3 CYS A 59 8.022 0.839 -7.197 1.00 0.38 H new ATOM 867 N SER A 60 10.198 -0.107 -6.173 1.00 0.20 N ATOM 868 CA SER A 60 11.311 0.330 -5.341 1.00 0.21 C ATOM 869 C SER A 60 11.385 1.853 -5.281 1.00 0.16 C ATOM 870 O SER A 60 12.458 2.428 -5.101 1.00 0.22 O ATOM 871 CB SER A 60 12.620 -0.266 -5.862 1.00 0.31 C ATOM 872 OG SER A 60 13.728 0.180 -5.100 1.00 1.22 O ATOM 0 H SER A 60 10.265 0.163 -7.154 1.00 0.20 H new ATOM 0 HA SER A 60 11.148 -0.029 -4.325 1.00 0.21 H new ATOM 0 HB2 SER A 60 12.566 -1.354 -5.827 1.00 0.31 H new ATOM 0 HB3 SER A 60 12.759 0.013 -6.907 1.00 0.31 H new ATOM 0 HG SER A 60 13.733 1.160 -5.073 1.00 1.22 H new ATOM 878 N THR A 61 10.226 2.494 -5.416 1.00 0.17 N ATOM 879 CA THR A 61 10.140 3.951 -5.373 1.00 0.18 C ATOM 880 C THR A 61 8.754 4.403 -4.913 1.00 0.15 C ATOM 881 O THR A 61 7.741 3.870 -5.364 1.00 0.15 O ATOM 882 CB THR A 61 10.428 4.580 -6.751 1.00 0.24 C ATOM 883 OG1 THR A 61 9.609 3.963 -7.750 1.00 1.25 O ATOM 884 CG2 THR A 61 11.895 4.434 -7.131 1.00 1.07 C ATOM 0 H THR A 61 9.331 2.025 -5.556 1.00 0.17 H new ATOM 0 HA THR A 61 10.895 4.287 -4.662 1.00 0.18 H new ATOM 0 HB THR A 61 10.195 5.643 -6.690 1.00 0.24 H new ATOM 0 HG1 THR A 61 9.279 4.646 -8.370 1.00 1.25 H new ATOM 0 HG21 THR A 61 12.065 4.888 -8.107 1.00 1.07 H new ATOM 0 HG22 THR A 61 12.515 4.933 -6.386 1.00 1.07 H new ATOM 0 HG23 THR A 61 12.157 3.377 -7.172 1.00 1.07 H new ATOM 892 N ASP A 62 8.720 5.370 -3.996 1.00 0.17 N ATOM 893 CA ASP A 62 7.467 5.909 -3.478 1.00 0.18 C ATOM 894 C ASP A 62 6.523 6.339 -4.600 1.00 0.17 C ATOM 895 O ASP A 62 5.303 6.304 -4.437 1.00 0.18 O ATOM 896 CB ASP A 62 7.749 7.101 -2.564 1.00 0.23 C ATOM 897 CG ASP A 62 8.455 8.230 -3.287 1.00 0.25 C ATOM 898 OD1 ASP A 62 9.702 8.206 -3.354 1.00 0.29 O ATOM 899 OD2 ASP A 62 7.762 9.142 -3.787 1.00 0.28 O ATOM 0 H ASP A 62 9.555 5.798 -3.595 1.00 0.17 H new ATOM 0 HA ASP A 62 6.978 5.115 -2.914 1.00 0.18 H new ATOM 0 HB2 ASP A 62 6.810 7.469 -2.151 1.00 0.23 H new ATOM 0 HB3 ASP A 62 8.360 6.774 -1.723 1.00 0.23 H new ATOM 904 N ASP A 63 7.084 6.750 -5.736 1.00 0.22 N ATOM 905 CA ASP A 63 6.285 7.183 -6.866 1.00 0.27 C ATOM 906 C ASP A 63 5.451 6.032 -7.423 1.00 0.25 C ATOM 907 O ASP A 63 4.648 6.217 -8.336 1.00 0.32 O ATOM 908 CB ASP A 63 7.195 7.755 -7.948 1.00 0.36 C ATOM 909 CG ASP A 63 8.279 6.788 -8.377 1.00 1.08 C ATOM 910 OD1 ASP A 63 7.937 5.727 -8.940 1.00 1.76 O ATOM 911 OD2 ASP A 63 9.470 7.085 -8.141 1.00 1.39 O ATOM 0 H ASP A 63 8.091 6.790 -5.892 1.00 0.22 H new ATOM 0 HA ASP A 63 5.597 7.958 -6.528 1.00 0.27 H new ATOM 0 HB2 ASP A 63 6.594 8.027 -8.815 1.00 0.36 H new ATOM 0 HB3 ASP A 63 7.657 8.671 -7.580 1.00 0.36 H new ATOM 916 N CYS A 64 5.652 4.843 -6.863 1.00 0.25 N ATOM 917 CA CYS A 64 4.921 3.657 -7.287 1.00 0.28 C ATOM 918 C CYS A 64 4.288 2.957 -6.087 1.00 0.25 C ATOM 919 O CYS A 64 3.755 1.854 -6.210 1.00 0.31 O ATOM 920 CB CYS A 64 5.852 2.691 -8.023 1.00 0.32 C ATOM 921 SG CYS A 64 5.017 1.207 -8.678 1.00 0.41 S ATOM 0 H CYS A 64 6.320 4.677 -6.110 1.00 0.25 H new ATOM 0 HA CYS A 64 4.128 3.971 -7.966 1.00 0.28 H new ATOM 0 HB2 CYS A 64 6.329 3.220 -8.848 1.00 0.32 H new ATOM 0 HB3 CYS A 64 6.645 2.379 -7.344 1.00 0.32 H new ATOM 926 N ASN A 65 4.340 3.605 -4.923 1.00 0.24 N ATOM 927 CA ASN A 65 3.764 3.026 -3.713 1.00 0.24 C ATOM 928 C ASN A 65 2.797 3.985 -3.004 1.00 0.25 C ATOM 929 O ASN A 65 2.889 4.161 -1.786 1.00 0.35 O ATOM 930 CB ASN A 65 4.875 2.613 -2.746 1.00 0.25 C ATOM 931 CG ASN A 65 4.441 1.491 -1.825 1.00 0.67 C ATOM 932 OD1 ASN A 65 4.651 0.317 -2.124 1.00 1.59 O ATOM 933 ND2 ASN A 65 3.822 1.844 -0.703 1.00 0.46 N ATOM 0 H ASN A 65 4.770 4.521 -4.794 1.00 0.24 H new ATOM 0 HA ASN A 65 3.192 2.151 -4.022 1.00 0.24 H new ATOM 0 HB2 ASN A 65 5.750 2.297 -3.314 1.00 0.25 H new ATOM 0 HB3 ASN A 65 5.175 3.475 -2.150 1.00 0.25 H new ATOM 0 HD21 ASN A 65 3.501 1.128 -0.051 1.00 0.46 H new ATOM 0 HD22 ASN A 65 3.668 2.830 -0.494 1.00 0.46 H new ATOM 940 N PRO A 66 1.875 4.642 -3.753 1.00 0.25 N ATOM 941 CA PRO A 66 0.876 5.546 -3.183 1.00 0.29 C ATOM 942 C PRO A 66 -0.442 4.828 -2.898 1.00 0.31 C ATOM 943 O PRO A 66 -0.477 3.603 -2.776 1.00 0.64 O ATOM 944 CB PRO A 66 0.689 6.547 -4.317 1.00 0.34 C ATOM 945 CG PRO A 66 0.773 5.705 -5.541 1.00 0.46 C ATOM 946 CD PRO A 66 1.763 4.609 -5.227 1.00 0.30 C ATOM 0 HA PRO A 66 1.180 5.980 -2.230 1.00 0.29 H new ATOM 0 HB2 PRO A 66 -0.271 7.058 -4.247 1.00 0.34 H new ATOM 0 HB3 PRO A 66 1.461 7.316 -4.305 1.00 0.34 H new ATOM 0 HG2 PRO A 66 -0.202 5.289 -5.796 1.00 0.46 H new ATOM 0 HG3 PRO A 66 1.102 6.294 -6.397 1.00 0.46 H new ATOM 0 HD2 PRO A 66 1.411 3.640 -5.579 1.00 0.30 H new ATOM 0 HD3 PRO A 66 2.726 4.791 -5.705 1.00 0.30 H new ATOM 954 N HIS A 67 -1.522 5.598 -2.787 1.00 0.26 N ATOM 955 CA HIS A 67 -2.843 5.036 -2.541 1.00 0.30 C ATOM 956 C HIS A 67 -3.657 4.999 -3.839 1.00 0.39 C ATOM 957 O HIS A 67 -4.164 6.029 -4.285 1.00 0.56 O ATOM 958 CB HIS A 67 -3.579 5.864 -1.490 1.00 0.39 C ATOM 959 CG HIS A 67 -4.439 5.046 -0.581 1.00 0.44 C ATOM 960 ND1 HIS A 67 -5.756 4.742 -0.854 1.00 0.59 N ATOM 961 CD2 HIS A 67 -4.160 4.464 0.607 1.00 0.46 C ATOM 962 CE1 HIS A 67 -6.249 4.009 0.127 1.00 0.64 C ATOM 963 NE2 HIS A 67 -5.300 3.825 1.026 1.00 0.56 N ATOM 0 H HIS A 67 -1.505 6.615 -2.864 1.00 0.26 H new ATOM 0 HA HIS A 67 -2.723 4.017 -2.172 1.00 0.30 H new ATOM 0 HB2 HIS A 67 -2.849 6.410 -0.892 1.00 0.39 H new ATOM 0 HB3 HIS A 67 -4.199 6.607 -1.993 1.00 0.39 H new ATOM 0 HD2 HIS A 67 -3.215 4.496 1.129 1.00 0.46 H new ATOM 0 HE1 HIS A 67 -7.257 3.625 0.184 1.00 0.64 H new ATOM 0 HE2 HIS A 67 -5.398 3.294 1.891 1.00 0.56 H new ATOM 972 N PRO A 68 -3.790 3.812 -4.465 1.00 0.43 N ATOM 973 CA PRO A 68 -4.535 3.648 -5.724 1.00 0.57 C ATOM 974 C PRO A 68 -5.962 4.190 -5.661 1.00 0.75 C ATOM 975 O PRO A 68 -6.534 4.564 -6.685 1.00 0.94 O ATOM 976 CB PRO A 68 -4.549 2.130 -5.919 1.00 0.71 C ATOM 977 CG PRO A 68 -3.323 1.665 -5.225 1.00 0.86 C ATOM 978 CD PRO A 68 -3.227 2.527 -4.004 1.00 0.53 C ATOM 0 HA PRO A 68 -4.072 4.205 -6.539 1.00 0.57 H new ATOM 0 HB2 PRO A 68 -5.445 1.681 -5.490 1.00 0.71 H new ATOM 0 HB3 PRO A 68 -4.534 1.864 -6.976 1.00 0.71 H new ATOM 0 HG2 PRO A 68 -3.394 0.610 -4.960 1.00 0.86 H new ATOM 0 HG3 PRO A 68 -2.443 1.776 -5.858 1.00 0.86 H new ATOM 0 HD2 PRO A 68 -3.795 2.113 -3.171 1.00 0.53 H new ATOM 0 HD3 PRO A 68 -2.197 2.635 -3.665 1.00 0.53 H new