USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 169 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 6 CYS SG : rot -145:sc= 0.284 USER MOD Set 1.2: A 9 CYS SG : rot -149:sc= 1.05 USER MOD Set 1.3: A 22 HIS : no HD1:sc= 1.26 K(o=1.4,f=-12!) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -1.23 K(o=1.4,f=-1.1) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -1.02 K(o=-1,f=-0.013) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -39:sc= 0.441 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -38:sc= 0.277 USER MOD ----------------------------------------------------------------- ATOM 56 N TYR A 4 -8.161 -0.555 -0.963 1.00 0.41 N ATOM 57 CA TYR A 4 -7.166 -0.832 -1.987 1.00 0.44 C ATOM 58 C TYR A 4 -6.135 -1.814 -1.446 1.00 0.41 C ATOM 59 O TYR A 4 -5.272 -1.447 -0.646 1.00 0.53 O ATOM 60 CB TYR A 4 -6.477 0.467 -2.424 1.00 0.59 C ATOM 61 CG TYR A 4 -7.429 1.529 -2.936 1.00 0.64 C ATOM 62 CD1 TYR A 4 -8.158 2.321 -2.055 1.00 0.59 C ATOM 63 CD2 TYR A 4 -7.595 1.742 -4.296 1.00 0.96 C ATOM 64 CE1 TYR A 4 -9.030 3.288 -2.517 1.00 0.69 C ATOM 65 CE2 TYR A 4 -8.463 2.709 -4.768 1.00 1.06 C ATOM 66 CZ TYR A 4 -9.178 3.480 -3.874 1.00 0.86 C ATOM 67 OH TYR A 4 -10.047 4.443 -4.339 1.00 1.00 O ATOM 0 HA TYR A 4 -7.660 -1.271 -2.853 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -5.918 0.871 -1.580 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -5.752 0.237 -3.205 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -8.040 2.178 -0.991 1.00 0.59 H new ATOM 0 HD2 TYR A 4 -7.036 1.142 -4.999 1.00 0.96 H new ATOM 0 HE1 TYR A 4 -9.593 3.890 -1.819 1.00 0.69 H new ATOM 0 HE2 TYR A 4 -8.581 2.860 -5.831 1.00 1.06 H new ATOM 0 HH TYR A 4 -10.033 4.451 -5.319 1.00 1.00 H new ATOM 77 N GLN A 5 -6.246 -3.063 -1.864 1.00 0.35 N ATOM 78 CA GLN A 5 -5.348 -4.112 -1.399 1.00 0.35 C ATOM 79 C GLN A 5 -3.955 -3.949 -1.992 1.00 0.33 C ATOM 80 O GLN A 5 -3.801 -3.574 -3.154 1.00 0.47 O ATOM 81 CB GLN A 5 -5.910 -5.487 -1.755 1.00 0.46 C ATOM 82 CG GLN A 5 -6.337 -5.609 -3.208 1.00 1.38 C ATOM 83 CD GLN A 5 -6.835 -6.995 -3.561 1.00 1.75 C ATOM 84 OE1 GLN A 5 -7.727 -7.148 -4.392 1.00 2.31 O ATOM 85 NE2 GLN A 5 -6.251 -8.010 -2.945 1.00 2.27 N ATOM 0 H GLN A 5 -6.953 -3.379 -2.528 1.00 0.35 H new ATOM 0 HA GLN A 5 -5.268 -4.028 -0.315 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -5.157 -6.245 -1.541 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -6.766 -5.698 -1.114 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -7.124 -4.883 -3.413 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -5.494 -5.356 -3.852 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -5.514 -7.836 -2.262 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -6.538 -8.966 -3.154 1.00 2.27 H new ATOM 94 N CYS A 6 -2.944 -4.222 -1.177 1.00 0.26 N ATOM 95 CA CYS A 6 -1.571 -4.161 -1.625 1.00 0.31 C ATOM 96 C CYS A 6 -1.141 -5.523 -2.154 1.00 0.35 C ATOM 97 O CYS A 6 -1.309 -6.530 -1.470 1.00 0.35 O ATOM 98 CB CYS A 6 -0.689 -3.757 -0.455 1.00 0.29 C ATOM 99 SG CYS A 6 1.075 -3.730 -0.830 1.00 0.45 S ATOM 0 H CYS A 6 -3.057 -4.488 -0.199 1.00 0.26 H new ATOM 0 HA CYS A 6 -1.476 -3.428 -2.426 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.991 -2.767 -0.112 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.862 -4.447 0.371 1.00 0.29 H new ATOM 0 HG CYS A 6 1.747 -4.111 0.216 1.00 0.45 H new ATOM 104 N ASP A 7 -0.560 -5.554 -3.346 1.00 0.49 N ATOM 105 CA ASP A 7 -0.190 -6.820 -3.983 1.00 0.62 C ATOM 106 C ASP A 7 1.056 -7.430 -3.343 1.00 0.58 C ATOM 107 O ASP A 7 1.474 -8.525 -3.709 1.00 0.75 O ATOM 108 CB ASP A 7 0.043 -6.631 -5.487 1.00 0.84 C ATOM 109 CG ASP A 7 -1.216 -6.224 -6.229 1.00 1.60 C ATOM 110 OD1 ASP A 7 -2.092 -7.092 -6.437 1.00 1.86 O ATOM 111 OD2 ASP A 7 -1.336 -5.041 -6.612 1.00 2.46 O ATOM 0 H ASP A 7 -0.334 -4.723 -3.893 1.00 0.49 H new ATOM 0 HA ASP A 7 -1.024 -7.506 -3.835 1.00 0.62 H new ATOM 0 HB2 ASP A 7 0.810 -5.872 -5.639 1.00 0.84 H new ATOM 0 HB3 ASP A 7 0.425 -7.560 -5.911 1.00 0.84 H new ATOM 116 N TYR A 8 1.637 -6.728 -2.377 1.00 0.45 N ATOM 117 CA TYR A 8 2.800 -7.236 -1.659 1.00 0.53 C ATOM 118 C TYR A 8 2.349 -7.759 -0.321 1.00 0.55 C ATOM 119 O TYR A 8 2.894 -8.715 0.226 1.00 0.74 O ATOM 120 CB TYR A 8 3.821 -6.127 -1.400 1.00 0.58 C ATOM 121 CG TYR A 8 4.468 -5.525 -2.625 1.00 0.56 C ATOM 122 CD1 TYR A 8 3.767 -4.666 -3.459 1.00 0.73 C ATOM 123 CD2 TYR A 8 5.794 -5.793 -2.924 1.00 0.82 C ATOM 124 CE1 TYR A 8 4.373 -4.088 -4.556 1.00 0.87 C ATOM 125 CE2 TYR A 8 6.408 -5.224 -4.022 1.00 0.90 C ATOM 126 CZ TYR A 8 5.693 -4.372 -4.837 1.00 0.81 C ATOM 127 OH TYR A 8 6.305 -3.798 -5.929 1.00 1.01 O ATOM 0 H TYR A 8 1.322 -5.807 -2.073 1.00 0.45 H new ATOM 0 HA TYR A 8 3.261 -8.015 -2.266 1.00 0.53 H new ATOM 0 HB2 TYR A 8 3.328 -5.329 -0.844 1.00 0.58 H new ATOM 0 HB3 TYR A 8 4.606 -6.526 -0.757 1.00 0.58 H new ATOM 0 HD1 TYR A 8 2.731 -4.446 -3.247 1.00 0.73 H new ATOM 0 HD2 TYR A 8 6.357 -6.459 -2.287 1.00 0.82 H new ATOM 0 HE1 TYR A 8 3.816 -3.416 -5.192 1.00 0.87 H new ATOM 0 HE2 TYR A 8 7.442 -5.445 -4.241 1.00 0.90 H new ATOM 0 HH TYR A 8 7.235 -4.103 -5.981 1.00 1.01 H new ATOM 137 N CYS A 9 1.323 -7.107 0.181 1.00 0.41 N ATOM 138 CA CYS A 9 0.896 -7.265 1.550 1.00 0.42 C ATOM 139 C CYS A 9 -0.317 -8.174 1.682 1.00 0.39 C ATOM 140 O CYS A 9 -0.424 -8.952 2.631 1.00 0.49 O ATOM 141 CB CYS A 9 0.568 -5.884 2.095 1.00 0.40 C ATOM 142 SG CYS A 9 1.992 -4.908 2.584 1.00 0.66 S ATOM 0 H CYS A 9 0.759 -6.448 -0.355 1.00 0.41 H new ATOM 0 HA CYS A 9 1.700 -7.736 2.115 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.011 -5.333 1.337 1.00 0.40 H new ATOM 0 HB3 CYS A 9 -0.091 -5.996 2.956 1.00 0.40 H new ATOM 0 HG CYS A 9 1.663 -4.122 3.566 1.00 0.66 H new ATOM 147 N GLY A 10 -1.227 -8.070 0.729 1.00 0.33 N ATOM 148 CA GLY A 10 -2.479 -8.784 0.820 1.00 0.39 C ATOM 149 C GLY A 10 -3.498 -8.019 1.636 1.00 0.32 C ATOM 150 O GLY A 10 -4.642 -8.444 1.766 1.00 0.53 O ATOM 0 H GLY A 10 -1.119 -7.500 -0.110 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -2.872 -8.960 -0.181 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.309 -9.761 1.272 1.00 0.39 H new ATOM 154 N ARG A 11 -3.086 -6.869 2.170 1.00 0.13 N ATOM 155 CA ARG A 11 -3.947 -6.091 3.039 1.00 0.18 C ATOM 156 C ARG A 11 -4.644 -5.008 2.241 1.00 0.20 C ATOM 157 O ARG A 11 -4.035 -4.384 1.369 1.00 0.22 O ATOM 158 CB ARG A 11 -3.148 -5.460 4.184 1.00 0.24 C ATOM 159 CG ARG A 11 -3.986 -4.523 5.036 1.00 0.42 C ATOM 160 CD ARG A 11 -3.188 -3.887 6.162 1.00 1.08 C ATOM 161 NE ARG A 11 -3.975 -2.869 6.857 1.00 1.64 N ATOM 162 CZ ARG A 11 -3.494 -2.052 7.790 1.00 2.46 C ATOM 163 NH1 ARG A 11 -2.239 -2.164 8.203 1.00 2.94 N ATOM 164 NH2 ARG A 11 -4.286 -1.136 8.328 1.00 3.19 N ATOM 0 H ARG A 11 -2.164 -6.463 2.013 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.691 -6.761 3.469 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.739 -6.249 4.814 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -2.302 -4.911 3.772 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -4.404 -3.739 4.404 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -4.826 -5.075 5.458 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -2.876 -4.655 6.869 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -2.281 -3.437 5.759 1.00 1.08 H new ATOM 0 HE ARG A 11 -4.960 -2.779 6.609 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -1.633 -2.881 7.805 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -1.879 -1.533 8.919 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -5.257 -1.061 8.026 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -3.924 -0.506 9.044 1.00 3.19 H new ATOM 178 N SER A 12 -5.909 -4.794 2.539 1.00 0.28 N ATOM 179 CA SER A 12 -6.691 -3.784 1.860 1.00 0.33 C ATOM 180 C SER A 12 -6.640 -2.466 2.626 1.00 0.28 C ATOM 181 O SER A 12 -7.256 -2.324 3.684 1.00 0.35 O ATOM 182 CB SER A 12 -8.133 -4.264 1.713 1.00 0.50 C ATOM 183 OG SER A 12 -8.186 -5.532 1.078 1.00 1.23 O ATOM 0 H SER A 12 -6.420 -5.312 3.254 1.00 0.28 H new ATOM 0 HA SER A 12 -6.271 -3.616 0.868 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.601 -4.326 2.695 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.704 -3.539 1.133 1.00 0.50 H new ATOM 0 HG SER A 12 -9.120 -5.819 0.997 1.00 1.23 H new ATOM 189 N PHE A 13 -5.893 -1.511 2.096 1.00 0.22 N ATOM 190 CA PHE A 13 -5.799 -0.193 2.703 1.00 0.21 C ATOM 191 C PHE A 13 -6.909 0.682 2.149 1.00 0.24 C ATOM 192 O PHE A 13 -6.981 0.914 0.944 1.00 0.36 O ATOM 193 CB PHE A 13 -4.439 0.448 2.406 1.00 0.24 C ATOM 194 CG PHE A 13 -3.242 -0.401 2.749 1.00 0.22 C ATOM 195 CD1 PHE A 13 -2.702 -1.263 1.809 1.00 0.37 C ATOM 196 CD2 PHE A 13 -2.637 -0.316 3.995 1.00 0.42 C ATOM 197 CE1 PHE A 13 -1.591 -2.028 2.103 1.00 0.38 C ATOM 198 CE2 PHE A 13 -1.518 -1.077 4.293 1.00 0.47 C ATOM 199 CZ PHE A 13 -0.995 -1.936 3.342 1.00 0.32 C ATOM 0 H PHE A 13 -5.342 -1.624 1.245 1.00 0.22 H new ATOM 0 HA PHE A 13 -5.900 -0.291 3.784 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.396 0.697 1.346 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.369 1.386 2.957 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.156 -1.338 0.832 1.00 0.37 H new ATOM 0 HD2 PHE A 13 -3.043 0.351 4.741 1.00 0.42 H new ATOM 0 HE1 PHE A 13 -1.188 -2.700 1.360 1.00 0.38 H new ATOM 0 HE2 PHE A 13 -1.055 -1.000 5.266 1.00 0.47 H new ATOM 0 HZ PHE A 13 -0.123 -2.532 3.570 1.00 0.32 H new ATOM 209 N SER A 14 -7.777 1.167 3.020 1.00 0.26 N ATOM 210 CA SER A 14 -8.920 1.954 2.590 1.00 0.31 C ATOM 211 C SER A 14 -8.497 3.391 2.275 1.00 0.24 C ATOM 212 O SER A 14 -9.337 4.256 2.037 1.00 0.32 O ATOM 213 CB SER A 14 -10.016 1.931 3.662 1.00 0.48 C ATOM 214 OG SER A 14 -11.218 2.514 3.183 1.00 1.51 O ATOM 0 H SER A 14 -7.712 1.030 4.029 1.00 0.26 H new ATOM 0 HA SER A 14 -9.322 1.513 1.678 1.00 0.31 H new ATOM 0 HB2 SER A 14 -10.205 0.903 3.969 1.00 0.48 H new ATOM 0 HB3 SER A 14 -9.675 2.470 4.546 1.00 0.48 H new ATOM 0 HG SER A 14 -11.006 3.299 2.636 1.00 1.51 H new ATOM 220 N ASP A 15 -7.191 3.634 2.269 1.00 0.20 N ATOM 221 CA ASP A 15 -6.657 4.946 1.926 1.00 0.28 C ATOM 222 C ASP A 15 -5.728 4.827 0.731 1.00 0.23 C ATOM 223 O ASP A 15 -4.595 4.366 0.861 1.00 0.26 O ATOM 224 CB ASP A 15 -5.915 5.575 3.110 1.00 0.44 C ATOM 225 CG ASP A 15 -6.809 6.457 3.958 1.00 1.18 C ATOM 226 OD1 ASP A 15 -7.487 5.935 4.866 1.00 1.92 O ATOM 227 OD2 ASP A 15 -6.838 7.680 3.724 1.00 1.50 O ATOM 0 H ASP A 15 -6.482 2.938 2.498 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.494 5.597 1.673 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -5.496 4.784 3.732 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -5.078 6.165 2.737 1.00 0.44 H new ATOM 232 N PRO A 16 -6.197 5.254 -0.451 1.00 0.28 N ATOM 233 CA PRO A 16 -5.452 5.109 -1.708 1.00 0.33 C ATOM 234 C PRO A 16 -4.080 5.774 -1.660 1.00 0.30 C ATOM 235 O PRO A 16 -3.129 5.297 -2.275 1.00 0.36 O ATOM 236 CB PRO A 16 -6.341 5.800 -2.751 1.00 0.47 C ATOM 237 CG PRO A 16 -7.288 6.640 -1.963 1.00 0.50 C ATOM 238 CD PRO A 16 -7.491 5.925 -0.659 1.00 0.38 C ATOM 0 HA PRO A 16 -5.253 4.060 -1.929 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -5.747 6.409 -3.432 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -6.875 5.070 -3.359 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -6.882 7.638 -1.801 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -8.233 6.763 -2.492 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.722 6.617 0.150 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.313 5.211 -0.713 1.00 0.38 H new ATOM 246 N THR A 17 -3.985 6.866 -0.921 1.00 0.30 N ATOM 247 CA THR A 17 -2.745 7.612 -0.821 1.00 0.36 C ATOM 248 C THR A 17 -1.812 6.997 0.225 1.00 0.29 C ATOM 249 O THR A 17 -0.592 7.031 0.078 1.00 0.29 O ATOM 250 CB THR A 17 -3.026 9.083 -0.472 1.00 0.51 C ATOM 251 OG1 THR A 17 -4.071 9.578 -1.320 1.00 1.12 O ATOM 252 CG2 THR A 17 -1.781 9.935 -0.656 1.00 1.12 C ATOM 0 H THR A 17 -4.756 7.256 -0.380 1.00 0.30 H new ATOM 0 HA THR A 17 -2.251 7.565 -1.792 1.00 0.36 H new ATOM 0 HB THR A 17 -3.330 9.140 0.573 1.00 0.51 H new ATOM 0 HG1 THR A 17 -4.255 10.515 -1.100 1.00 1.12 H new ATOM 0 HG21 THR A 17 -2.008 10.970 -0.402 1.00 1.12 H new ATOM 0 HG22 THR A 17 -0.989 9.567 -0.004 1.00 1.12 H new ATOM 0 HG23 THR A 17 -1.452 9.879 -1.694 1.00 1.12 H new ATOM 260 N SER A 18 -2.382 6.409 1.268 1.00 0.29 N ATOM 261 CA SER A 18 -1.573 5.797 2.311 1.00 0.30 C ATOM 262 C SER A 18 -1.119 4.413 1.884 1.00 0.26 C ATOM 263 O SER A 18 -0.027 3.969 2.236 1.00 0.33 O ATOM 264 CB SER A 18 -2.347 5.740 3.629 1.00 0.40 C ATOM 265 OG SER A 18 -2.793 7.031 4.008 1.00 1.17 O ATOM 0 H SER A 18 -3.389 6.343 1.413 1.00 0.29 H new ATOM 0 HA SER A 18 -0.686 6.411 2.470 1.00 0.30 H new ATOM 0 HB2 SER A 18 -3.201 5.071 3.525 1.00 0.40 H new ATOM 0 HB3 SER A 18 -1.711 5.326 4.412 1.00 0.40 H new ATOM 0 HG SER A 18 -3.287 6.972 4.852 1.00 1.17 H new ATOM 271 N LYS A 19 -1.954 3.748 1.108 1.00 0.22 N ATOM 272 CA LYS A 19 -1.578 2.511 0.457 1.00 0.24 C ATOM 273 C LYS A 19 -0.498 2.796 -0.586 1.00 0.22 C ATOM 274 O LYS A 19 0.259 1.909 -0.981 1.00 0.27 O ATOM 275 CB LYS A 19 -2.840 1.863 -0.148 1.00 0.28 C ATOM 276 CG LYS A 19 -2.612 0.956 -1.349 1.00 0.36 C ATOM 277 CD LYS A 19 -2.590 1.741 -2.651 1.00 0.77 C ATOM 278 CE LYS A 19 -2.549 0.822 -3.856 1.00 0.87 C ATOM 279 NZ LYS A 19 -2.423 1.588 -5.123 1.00 1.21 N ATOM 0 H LYS A 19 -2.908 4.050 0.913 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.155 1.803 1.170 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.336 1.284 0.631 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.527 2.657 -0.442 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.668 0.424 -1.229 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -3.399 0.203 -1.391 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -3.473 2.377 -2.708 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -1.721 2.399 -2.665 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -1.709 0.134 -3.761 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -3.455 0.217 -3.884 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -2.398 0.928 -5.927 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -3.237 2.227 -5.225 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -1.545 2.146 -5.106 1.00 1.21 H new ATOM 293 N MET A 20 -0.405 4.062 -0.977 1.00 0.21 N ATOM 294 CA MET A 20 0.539 4.490 -2.000 1.00 0.24 C ATOM 295 C MET A 20 1.872 4.825 -1.343 1.00 0.19 C ATOM 296 O MET A 20 2.918 4.318 -1.741 1.00 0.21 O ATOM 297 CB MET A 20 -0.016 5.706 -2.754 1.00 0.33 C ATOM 298 CG MET A 20 0.632 5.952 -4.110 1.00 0.74 C ATOM 299 SD MET A 20 2.339 6.523 -3.997 1.00 1.56 S ATOM 300 CE MET A 20 2.758 6.659 -5.733 1.00 1.69 C ATOM 0 H MET A 20 -0.978 4.815 -0.596 1.00 0.21 H new ATOM 0 HA MET A 20 0.690 3.685 -2.720 1.00 0.24 H new ATOM 0 HB2 MET A 20 -1.088 5.572 -2.896 1.00 0.33 H new ATOM 0 HB3 MET A 20 0.116 6.594 -2.135 1.00 0.33 H new ATOM 0 HG2 MET A 20 0.603 5.030 -4.691 1.00 0.74 H new ATOM 0 HG3 MET A 20 0.045 6.691 -4.656 1.00 0.74 H new ATOM 0 HE1 MET A 20 3.787 7.003 -5.833 1.00 1.69 H new ATOM 0 HE2 MET A 20 2.653 5.685 -6.210 1.00 1.69 H new ATOM 0 HE3 MET A 20 2.089 7.372 -6.214 1.00 1.69 H new ATOM 310 N ARG A 21 1.815 5.671 -0.319 1.00 0.20 N ATOM 311 CA ARG A 21 2.986 5.987 0.496 1.00 0.23 C ATOM 312 C ARG A 21 3.620 4.704 1.032 1.00 0.17 C ATOM 313 O ARG A 21 4.846 4.567 1.081 1.00 0.19 O ATOM 314 CB ARG A 21 2.584 6.895 1.661 1.00 0.37 C ATOM 315 CG ARG A 21 3.739 7.263 2.578 1.00 1.22 C ATOM 316 CD ARG A 21 3.256 7.986 3.821 1.00 1.67 C ATOM 317 NE ARG A 21 2.333 7.162 4.600 1.00 2.44 N ATOM 318 CZ ARG A 21 1.412 7.653 5.430 1.00 3.16 C ATOM 319 NH1 ARG A 21 1.355 8.959 5.673 1.00 3.33 N ATOM 320 NH2 ARG A 21 0.560 6.834 6.032 1.00 4.15 N ATOM 0 H ARG A 21 0.964 6.154 -0.031 1.00 0.20 H new ATOM 0 HA ARG A 21 3.715 6.506 -0.126 1.00 0.23 H new ATOM 0 HB2 ARG A 21 2.143 7.809 1.262 1.00 0.37 H new ATOM 0 HB3 ARG A 21 1.811 6.398 2.247 1.00 0.37 H new ATOM 0 HG2 ARG A 21 4.277 6.360 2.867 1.00 1.22 H new ATOM 0 HG3 ARG A 21 4.445 7.895 2.039 1.00 1.22 H new ATOM 0 HD2 ARG A 21 4.111 8.259 4.439 1.00 1.67 H new ATOM 0 HD3 ARG A 21 2.762 8.914 3.534 1.00 1.67 H new ATOM 0 HE ARG A 21 2.398 6.149 4.503 1.00 2.44 H new ATOM 0 HH11 ARG A 21 2.018 9.591 5.224 1.00 3.33 H new ATOM 0 HH12 ARG A 21 0.648 9.329 6.309 1.00 3.33 H new ATOM 0 HH21 ARG A 21 0.610 5.830 5.860 1.00 4.15 H new ATOM 0 HH22 ARG A 21 -0.145 7.208 6.667 1.00 4.15 H new ATOM 334 N HIS A 22 2.767 3.765 1.418 1.00 0.17 N ATOM 335 CA HIS A 22 3.213 2.473 1.910 1.00 0.18 C ATOM 336 C HIS A 22 3.838 1.643 0.781 1.00 0.17 C ATOM 337 O HIS A 22 4.731 0.828 1.016 1.00 0.21 O ATOM 338 CB HIS A 22 2.038 1.727 2.555 1.00 0.25 C ATOM 339 CG HIS A 22 2.304 0.282 2.819 1.00 0.27 C ATOM 340 ND1 HIS A 22 2.963 -0.199 3.927 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.993 -0.798 2.065 1.00 0.29 C ATOM 342 CE1 HIS A 22 3.033 -1.529 3.817 1.00 0.43 C ATOM 343 NE2 HIS A 22 2.457 -1.945 2.696 1.00 0.36 N ATOM 0 H HIS A 22 1.753 3.878 1.399 1.00 0.17 H new ATOM 0 HA HIS A 22 3.982 2.632 2.666 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.783 2.216 3.495 1.00 0.25 H new ATOM 0 HB3 HIS A 22 1.167 1.812 1.905 1.00 0.25 H new ATOM 0 HD2 HIS A 22 1.467 -0.772 1.122 1.00 0.29 H new ATOM 0 HE1 HIS A 22 3.497 -2.179 4.544 1.00 0.43 H new ATOM 0 HE2 HIS A 22 2.373 -2.907 2.367 1.00 0.36 H new ATOM 351 N LEU A 23 3.369 1.849 -0.444 1.00 0.20 N ATOM 352 CA LEU A 23 3.936 1.161 -1.597 1.00 0.26 C ATOM 353 C LEU A 23 5.345 1.684 -1.859 1.00 0.29 C ATOM 354 O LEU A 23 6.233 0.935 -2.261 1.00 0.40 O ATOM 355 CB LEU A 23 3.047 1.351 -2.832 1.00 0.33 C ATOM 356 CG LEU A 23 2.718 0.070 -3.609 1.00 0.47 C ATOM 357 CD1 LEU A 23 3.974 -0.548 -4.202 1.00 1.28 C ATOM 358 CD2 LEU A 23 2.005 -0.929 -2.711 1.00 1.47 C ATOM 0 H LEU A 23 2.601 2.484 -0.664 1.00 0.20 H new ATOM 0 HA LEU A 23 3.987 0.093 -1.385 1.00 0.26 H new ATOM 0 HB2 LEU A 23 2.112 1.815 -2.518 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.539 2.050 -3.509 1.00 0.33 H new ATOM 0 HG LEU A 23 2.053 0.335 -4.431 1.00 0.47 H new ATOM 0 HD11 LEU A 23 3.711 -1.454 -4.747 1.00 1.28 H new ATOM 0 HD12 LEU A 23 4.442 0.162 -4.883 1.00 1.28 H new ATOM 0 HD13 LEU A 23 4.671 -0.796 -3.401 1.00 1.28 H new ATOM 0 HD21 LEU A 23 1.779 -1.832 -3.278 1.00 1.47 H new ATOM 0 HD22 LEU A 23 2.647 -1.182 -1.867 1.00 1.47 H new ATOM 0 HD23 LEU A 23 1.078 -0.490 -2.343 1.00 1.47 H new ATOM 370 N GLU A 24 5.538 2.974 -1.600 1.00 0.28 N ATOM 371 CA GLU A 24 6.848 3.602 -1.722 1.00 0.39 C ATOM 372 C GLU A 24 7.813 3.045 -0.677 1.00 0.37 C ATOM 373 O GLU A 24 8.948 2.687 -0.993 1.00 0.45 O ATOM 374 CB GLU A 24 6.742 5.116 -1.527 1.00 0.54 C ATOM 375 CG GLU A 24 5.791 5.817 -2.477 1.00 1.05 C ATOM 376 CD GLU A 24 5.717 7.304 -2.195 1.00 1.60 C ATOM 377 OE1 GLU A 24 4.975 7.707 -1.273 1.00 2.46 O ATOM 378 OE2 GLU A 24 6.427 8.077 -2.870 1.00 1.84 O ATOM 0 H GLU A 24 4.797 3.608 -1.302 1.00 0.28 H new ATOM 0 HA GLU A 24 7.223 3.385 -2.722 1.00 0.39 H new ATOM 0 HB2 GLU A 24 6.422 5.314 -0.504 1.00 0.54 H new ATOM 0 HB3 GLU A 24 7.734 5.553 -1.641 1.00 0.54 H new ATOM 0 HG2 GLU A 24 6.118 5.657 -3.504 1.00 1.05 H new ATOM 0 HG3 GLU A 24 4.797 5.379 -2.387 1.00 1.05 H new ATOM 385 N THR A 25 7.346 2.961 0.566 1.00 0.40 N ATOM 386 CA THR A 25 8.198 2.563 1.680 1.00 0.49 C ATOM 387 C THR A 25 8.548 1.071 1.627 1.00 0.46 C ATOM 388 O THR A 25 9.363 0.592 2.419 1.00 0.67 O ATOM 389 CB THR A 25 7.551 2.903 3.045 1.00 0.70 C ATOM 390 OG1 THR A 25 8.509 2.750 4.101 1.00 1.15 O ATOM 391 CG2 THR A 25 6.360 2.005 3.326 1.00 1.30 C ATOM 0 H THR A 25 6.381 3.164 0.826 1.00 0.40 H new ATOM 0 HA THR A 25 9.120 3.135 1.581 1.00 0.49 H new ATOM 0 HB THR A 25 7.211 3.938 3.000 1.00 0.70 H new ATOM 0 HG1 THR A 25 9.080 1.976 3.915 1.00 1.15 H new ATOM 0 HG21 THR A 25 5.926 2.267 4.291 1.00 1.30 H new ATOM 0 HG22 THR A 25 5.612 2.137 2.544 1.00 1.30 H new ATOM 0 HG23 THR A 25 6.685 0.965 3.345 1.00 1.30 H new ATOM 399 N HIS A 26 7.933 0.334 0.706 1.00 0.43 N ATOM 400 CA HIS A 26 8.315 -1.056 0.476 1.00 0.55 C ATOM 401 C HIS A 26 9.750 -1.116 -0.035 1.00 0.73 C ATOM 402 O HIS A 26 10.538 -1.963 0.383 1.00 0.98 O ATOM 403 CB HIS A 26 7.390 -1.732 -0.545 1.00 0.96 C ATOM 404 CG HIS A 26 6.215 -2.454 0.043 1.00 0.62 C ATOM 405 ND1 HIS A 26 6.320 -3.531 0.917 1.00 0.70 N ATOM 406 CD2 HIS A 26 4.883 -2.295 -0.188 1.00 0.56 C ATOM 407 CE1 HIS A 26 5.076 -3.977 1.167 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.207 -3.272 0.522 1.00 0.59 N ATOM 0 H HIS A 26 7.176 0.672 0.112 1.00 0.43 H new ATOM 0 HA HIS A 26 8.229 -1.587 1.424 1.00 0.55 H new ATOM 0 HB2 HIS A 26 7.022 -0.974 -1.237 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.976 -2.440 -1.130 1.00 0.96 H new ATOM 0 HD1 HIS A 26 7.185 -3.914 1.299 1.00 0.70 H new ATOM 0 HD2 HIS A 26 4.433 -1.539 -0.815 1.00 0.56 H new ATOM 0 HE1 HIS A 26 4.837 -4.807 1.815 1.00 0.57 H new