USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=12 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 -142:sc= -1.14 USER MOD Set 1.2: A 9 CYS SG : rot 163:sc= 1.39 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -0.114 K(o=-0.79,f=-6.9!) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -0.922 K(o=-0.79,f=-3.2) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 1.07 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 107:sc= 1.27 USER MOD Single : A 18 SER OG : rot -87:sc= 1.21 USER MOD Single : A 19 LYS NZ :NH3+ -135:sc= -0.0545 (180deg=-0.452) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 83:sc= 0.333 USER MOD ----------------------------------------------------------------- ATOM 56 N TYR A 4 -8.142 -0.813 -1.747 1.00 0.41 N ATOM 57 CA TYR A 4 -6.811 -0.536 -2.266 1.00 0.44 C ATOM 58 C TYR A 4 -5.796 -1.408 -1.541 1.00 0.41 C ATOM 59 O TYR A 4 -5.059 -0.949 -0.673 1.00 0.53 O ATOM 60 CB TYR A 4 -6.475 0.951 -2.107 1.00 0.59 C ATOM 61 CG TYR A 4 -7.503 1.871 -2.733 1.00 0.64 C ATOM 62 CD1 TYR A 4 -8.630 2.267 -2.027 1.00 0.59 C ATOM 63 CD2 TYR A 4 -7.343 2.341 -4.030 1.00 0.96 C ATOM 64 CE1 TYR A 4 -9.571 3.105 -2.593 1.00 0.69 C ATOM 65 CE2 TYR A 4 -8.280 3.182 -4.605 1.00 1.06 C ATOM 66 CZ TYR A 4 -9.393 3.561 -3.883 1.00 0.86 C ATOM 67 OH TYR A 4 -10.326 4.405 -4.447 1.00 1.00 O ATOM 0 HA TYR A 4 -6.779 -0.771 -3.330 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -6.388 1.185 -1.046 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -5.502 1.146 -2.557 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -8.774 1.914 -1.017 1.00 0.59 H new ATOM 0 HD2 TYR A 4 -6.474 2.046 -4.599 1.00 0.96 H new ATOM 0 HE1 TYR A 4 -10.442 3.402 -2.028 1.00 0.69 H new ATOM 0 HE2 TYR A 4 -8.141 3.540 -5.614 1.00 1.06 H new ATOM 0 HH TYR A 4 -10.051 4.634 -5.359 1.00 1.00 H new ATOM 77 N GLN A 5 -5.794 -2.679 -1.898 1.00 0.35 N ATOM 78 CA GLN A 5 -4.965 -3.676 -1.239 1.00 0.35 C ATOM 79 C GLN A 5 -3.568 -3.726 -1.845 1.00 0.33 C ATOM 80 O GLN A 5 -3.367 -3.355 -3.003 1.00 0.47 O ATOM 81 CB GLN A 5 -5.638 -5.049 -1.330 1.00 0.46 C ATOM 82 CG GLN A 5 -6.133 -5.399 -2.726 1.00 1.38 C ATOM 83 CD GLN A 5 -6.898 -6.707 -2.769 1.00 1.75 C ATOM 84 OE1 GLN A 5 -6.613 -7.635 -2.014 1.00 2.31 O ATOM 85 NE2 GLN A 5 -7.893 -6.779 -3.639 1.00 2.27 N ATOM 0 H GLN A 5 -6.368 -3.052 -2.655 1.00 0.35 H new ATOM 0 HA GLN A 5 -4.859 -3.395 -0.191 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -4.931 -5.812 -1.003 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -6.480 -5.077 -0.638 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -6.774 -4.597 -3.091 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -5.281 -5.459 -3.404 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -8.097 -5.986 -4.248 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -8.456 -7.627 -3.701 1.00 2.27 H new ATOM 94 N CYS A 6 -2.601 -4.172 -1.052 1.00 0.26 N ATOM 95 CA CYS A 6 -1.233 -4.272 -1.510 1.00 0.31 C ATOM 96 C CYS A 6 -0.960 -5.664 -2.055 1.00 0.35 C ATOM 97 O CYS A 6 -1.246 -6.664 -1.395 1.00 0.35 O ATOM 98 CB CYS A 6 -0.306 -3.980 -0.350 1.00 0.29 C ATOM 99 SG CYS A 6 1.455 -4.066 -0.746 1.00 0.45 S ATOM 0 H CYS A 6 -2.746 -4.469 -0.087 1.00 0.26 H new ATOM 0 HA CYS A 6 -1.063 -3.551 -2.309 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.529 -2.984 0.034 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.518 -4.686 0.453 1.00 0.29 H new ATOM 0 HG CYS A 6 2.100 -4.586 0.256 1.00 0.45 H new ATOM 104 N ASP A 7 -0.376 -5.712 -3.244 1.00 0.49 N ATOM 105 CA ASP A 7 -0.165 -6.965 -3.970 1.00 0.62 C ATOM 106 C ASP A 7 0.743 -7.937 -3.217 1.00 0.58 C ATOM 107 O ASP A 7 0.668 -9.145 -3.431 1.00 0.75 O ATOM 108 CB ASP A 7 0.422 -6.676 -5.354 1.00 0.84 C ATOM 109 CG ASP A 7 0.555 -7.929 -6.197 1.00 1.60 C ATOM 110 OD1 ASP A 7 -0.479 -8.416 -6.702 1.00 1.86 O ATOM 111 OD2 ASP A 7 1.687 -8.432 -6.365 1.00 2.46 O ATOM 0 H ASP A 7 -0.034 -4.886 -3.736 1.00 0.49 H new ATOM 0 HA ASP A 7 -1.139 -7.443 -4.069 1.00 0.62 H new ATOM 0 HB2 ASP A 7 -0.213 -5.958 -5.873 1.00 0.84 H new ATOM 0 HB3 ASP A 7 1.402 -6.212 -5.241 1.00 0.84 H new ATOM 116 N TYR A 8 1.575 -7.430 -2.314 1.00 0.45 N ATOM 117 CA TYR A 8 2.546 -8.284 -1.642 1.00 0.53 C ATOM 118 C TYR A 8 2.072 -8.577 -0.238 1.00 0.55 C ATOM 119 O TYR A 8 2.464 -9.563 0.381 1.00 0.74 O ATOM 120 CB TYR A 8 3.918 -7.615 -1.543 1.00 0.58 C ATOM 121 CG TYR A 8 4.314 -6.764 -2.725 1.00 0.56 C ATOM 122 CD1 TYR A 8 4.398 -7.293 -4.004 1.00 0.82 C ATOM 123 CD2 TYR A 8 4.617 -5.424 -2.545 1.00 0.73 C ATOM 124 CE1 TYR A 8 4.772 -6.503 -5.075 1.00 0.90 C ATOM 125 CE2 TYR A 8 4.994 -4.629 -3.602 1.00 0.87 C ATOM 126 CZ TYR A 8 5.070 -5.173 -4.869 1.00 0.81 C ATOM 127 OH TYR A 8 5.452 -4.384 -5.930 1.00 1.01 O ATOM 0 H TYR A 8 1.598 -6.449 -2.034 1.00 0.45 H new ATOM 0 HA TYR A 8 2.638 -9.198 -2.229 1.00 0.53 H new ATOM 0 HB2 TYR A 8 3.936 -6.993 -0.648 1.00 0.58 H new ATOM 0 HB3 TYR A 8 4.672 -8.391 -1.407 1.00 0.58 H new ATOM 0 HD1 TYR A 8 4.168 -8.336 -4.166 1.00 0.82 H new ATOM 0 HD2 TYR A 8 4.556 -4.996 -1.556 1.00 0.73 H new ATOM 0 HE1 TYR A 8 4.830 -6.925 -6.067 1.00 0.90 H new ATOM 0 HE2 TYR A 8 5.229 -3.587 -3.442 1.00 0.87 H new ATOM 0 HH TYR A 8 5.625 -3.472 -5.614 1.00 1.01 H new ATOM 137 N CYS A 9 1.236 -7.688 0.256 1.00 0.41 N ATOM 138 CA CYS A 9 0.829 -7.708 1.641 1.00 0.42 C ATOM 139 C CYS A 9 -0.528 -8.374 1.837 1.00 0.39 C ATOM 140 O CYS A 9 -0.804 -8.941 2.894 1.00 0.49 O ATOM 141 CB CYS A 9 0.795 -6.275 2.134 1.00 0.40 C ATOM 142 SG CYS A 9 2.405 -5.582 2.478 1.00 0.66 S ATOM 0 H CYS A 9 0.822 -6.934 -0.292 1.00 0.41 H new ATOM 0 HA CYS A 9 1.543 -8.300 2.214 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.298 -5.657 1.386 1.00 0.40 H new ATOM 0 HB3 CYS A 9 0.190 -6.228 3.040 1.00 0.40 H new ATOM 0 HG CYS A 9 2.315 -4.287 2.541 1.00 0.66 H new ATOM 147 N GLY A 10 -1.375 -8.294 0.816 1.00 0.33 N ATOM 148 CA GLY A 10 -2.723 -8.811 0.930 1.00 0.39 C ATOM 149 C GLY A 10 -3.586 -7.942 1.827 1.00 0.32 C ATOM 150 O GLY A 10 -4.747 -8.258 2.088 1.00 0.53 O ATOM 0 H GLY A 10 -1.150 -7.880 -0.088 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -3.174 -8.872 -0.060 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.691 -9.825 1.328 1.00 0.39 H new ATOM 154 N ARG A 11 -3.019 -6.832 2.289 1.00 0.13 N ATOM 155 CA ARG A 11 -3.710 -5.947 3.200 1.00 0.18 C ATOM 156 C ARG A 11 -4.477 -4.905 2.416 1.00 0.20 C ATOM 157 O ARG A 11 -3.924 -4.239 1.541 1.00 0.22 O ATOM 158 CB ARG A 11 -2.703 -5.281 4.138 1.00 0.24 C ATOM 159 CG ARG A 11 -3.288 -4.212 5.052 1.00 0.42 C ATOM 160 CD ARG A 11 -4.180 -4.797 6.141 1.00 1.08 C ATOM 161 NE ARG A 11 -5.524 -5.124 5.653 1.00 1.64 N ATOM 162 CZ ARG A 11 -6.164 -6.260 5.936 1.00 2.46 C ATOM 163 NH1 ARG A 11 -5.604 -7.161 6.739 1.00 2.94 N ATOM 164 NH2 ARG A 11 -7.376 -6.483 5.436 1.00 3.19 N ATOM 0 H ARG A 11 -2.077 -6.529 2.041 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.416 -6.522 3.800 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.238 -6.051 4.754 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -1.911 -4.832 3.538 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -2.476 -3.651 5.515 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -3.865 -3.505 4.456 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -3.714 -5.697 6.543 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -4.259 -4.085 6.963 1.00 1.08 H new ATOM 0 HE ARG A 11 -5.998 -4.442 5.061 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -4.683 -6.984 7.140 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -6.096 -8.029 6.954 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -7.816 -5.786 4.836 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -7.865 -7.352 5.652 1.00 3.19 H new ATOM 178 N SER A 12 -5.747 -4.779 2.734 1.00 0.28 N ATOM 179 CA SER A 12 -6.608 -3.817 2.089 1.00 0.33 C ATOM 180 C SER A 12 -6.506 -2.461 2.777 1.00 0.28 C ATOM 181 O SER A 12 -6.814 -2.333 3.962 1.00 0.35 O ATOM 182 CB SER A 12 -8.045 -4.333 2.127 1.00 0.50 C ATOM 183 OG SER A 12 -8.326 -4.935 3.382 1.00 1.23 O ATOM 0 H SER A 12 -6.210 -5.342 3.448 1.00 0.28 H new ATOM 0 HA SER A 12 -6.297 -3.688 1.052 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.738 -3.510 1.949 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.198 -5.058 1.327 1.00 0.50 H new ATOM 0 HG SER A 12 -9.251 -5.259 3.390 1.00 1.23 H new ATOM 189 N PHE A 13 -6.032 -1.465 2.047 1.00 0.22 N ATOM 190 CA PHE A 13 -6.024 -0.099 2.538 1.00 0.21 C ATOM 191 C PHE A 13 -7.254 0.620 2.002 1.00 0.24 C ATOM 192 O PHE A 13 -7.526 0.593 0.804 1.00 0.36 O ATOM 193 CB PHE A 13 -4.740 0.624 2.104 1.00 0.24 C ATOM 194 CG PHE A 13 -3.464 -0.117 2.439 1.00 0.22 C ATOM 195 CD1 PHE A 13 -2.844 0.046 3.671 1.00 0.42 C ATOM 196 CD2 PHE A 13 -2.876 -0.966 1.511 1.00 0.37 C ATOM 197 CE1 PHE A 13 -1.665 -0.622 3.965 1.00 0.47 C ATOM 198 CE2 PHE A 13 -1.703 -1.636 1.802 1.00 0.38 C ATOM 199 CZ PHE A 13 -1.095 -1.465 3.029 1.00 0.32 C ATOM 0 H PHE A 13 -5.647 -1.579 1.109 1.00 0.22 H new ATOM 0 HA PHE A 13 -6.049 -0.101 3.628 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.777 0.791 1.028 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.712 1.605 2.578 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.285 0.700 4.408 1.00 0.42 H new ATOM 0 HD2 PHE A 13 -3.343 -1.105 0.547 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.192 -0.484 4.926 1.00 0.47 H new ATOM 0 HE2 PHE A 13 -1.262 -2.294 1.068 1.00 0.38 H new ATOM 0 HZ PHE A 13 -0.178 -1.987 3.257 1.00 0.32 H new ATOM 209 N SER A 14 -8.014 1.237 2.889 1.00 0.26 N ATOM 210 CA SER A 14 -9.228 1.937 2.488 1.00 0.31 C ATOM 211 C SER A 14 -8.901 3.338 1.980 1.00 0.24 C ATOM 212 O SER A 14 -9.795 4.126 1.672 1.00 0.32 O ATOM 213 CB SER A 14 -10.197 2.015 3.667 1.00 0.48 C ATOM 214 OG SER A 14 -10.436 0.728 4.210 1.00 1.51 O ATOM 0 H SER A 14 -7.816 1.270 3.889 1.00 0.26 H new ATOM 0 HA SER A 14 -9.698 1.381 1.677 1.00 0.31 H new ATOM 0 HB2 SER A 14 -9.788 2.669 4.437 1.00 0.48 H new ATOM 0 HB3 SER A 14 -11.138 2.457 3.341 1.00 0.48 H new ATOM 0 HG SER A 14 -11.057 0.801 4.964 1.00 1.51 H new ATOM 220 N ASP A 15 -7.611 3.629 1.880 1.00 0.20 N ATOM 221 CA ASP A 15 -7.153 4.945 1.463 1.00 0.28 C ATOM 222 C ASP A 15 -5.984 4.816 0.498 1.00 0.23 C ATOM 223 O ASP A 15 -4.964 4.204 0.820 1.00 0.26 O ATOM 224 CB ASP A 15 -6.753 5.776 2.687 1.00 0.44 C ATOM 225 CG ASP A 15 -5.871 6.956 2.332 1.00 1.18 C ATOM 226 OD1 ASP A 15 -6.318 7.845 1.580 1.00 1.50 O ATOM 227 OD2 ASP A 15 -4.714 6.984 2.790 1.00 1.92 O ATOM 0 H ASP A 15 -6.861 2.968 2.083 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.968 5.455 0.949 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -7.653 6.137 3.185 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -6.229 5.138 3.399 1.00 0.44 H new ATOM 232 N PRO A 16 -6.128 5.390 -0.707 1.00 0.28 N ATOM 233 CA PRO A 16 -5.109 5.316 -1.757 1.00 0.33 C ATOM 234 C PRO A 16 -3.825 6.041 -1.373 1.00 0.30 C ATOM 235 O PRO A 16 -2.753 5.723 -1.877 1.00 0.36 O ATOM 236 CB PRO A 16 -5.764 6.007 -2.962 1.00 0.47 C ATOM 237 CG PRO A 16 -7.216 6.086 -2.636 1.00 0.50 C ATOM 238 CD PRO A 16 -7.302 6.161 -1.142 1.00 0.38 C ATOM 0 HA PRO A 16 -4.814 4.285 -1.951 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -5.343 7.000 -3.121 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -5.598 5.440 -3.878 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -7.672 6.962 -3.097 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -7.748 5.213 -3.014 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.264 7.191 -0.786 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.230 5.729 -0.768 1.00 0.38 H new ATOM 246 N THR A 17 -3.945 7.008 -0.478 1.00 0.30 N ATOM 247 CA THR A 17 -2.812 7.812 -0.052 1.00 0.36 C ATOM 248 C THR A 17 -1.826 6.977 0.762 1.00 0.29 C ATOM 249 O THR A 17 -0.641 6.899 0.436 1.00 0.29 O ATOM 250 CB THR A 17 -3.282 9.006 0.796 1.00 0.51 C ATOM 251 OG1 THR A 17 -4.579 9.431 0.354 1.00 1.12 O ATOM 252 CG2 THR A 17 -2.298 10.163 0.687 1.00 1.12 C ATOM 0 H THR A 17 -4.826 7.257 -0.028 1.00 0.30 H new ATOM 0 HA THR A 17 -2.314 8.179 -0.949 1.00 0.36 H new ATOM 0 HB THR A 17 -3.335 8.693 1.839 1.00 0.51 H new ATOM 0 HG1 THR A 17 -5.254 9.159 1.011 1.00 1.12 H new ATOM 0 HG21 THR A 17 -2.649 10.997 1.294 1.00 1.12 H new ATOM 0 HG22 THR A 17 -1.319 9.842 1.042 1.00 1.12 H new ATOM 0 HG23 THR A 17 -2.221 10.478 -0.354 1.00 1.12 H new ATOM 260 N SER A 18 -2.320 6.343 1.814 1.00 0.29 N ATOM 261 CA SER A 18 -1.474 5.526 2.668 1.00 0.30 C ATOM 262 C SER A 18 -1.094 4.227 1.981 1.00 0.26 C ATOM 263 O SER A 18 -0.003 3.697 2.201 1.00 0.33 O ATOM 264 CB SER A 18 -2.165 5.260 4.005 1.00 0.40 C ATOM 265 OG SER A 18 -3.501 4.828 3.810 1.00 1.17 O ATOM 0 H SER A 18 -3.300 6.379 2.096 1.00 0.29 H new ATOM 0 HA SER A 18 -0.553 6.076 2.862 1.00 0.30 H new ATOM 0 HB2 SER A 18 -1.612 4.502 4.560 1.00 0.40 H new ATOM 0 HB3 SER A 18 -2.157 6.167 4.609 1.00 0.40 H new ATOM 0 HG SER A 18 -4.091 5.608 3.746 1.00 1.17 H new ATOM 271 N LYS A 19 -1.979 3.729 1.129 1.00 0.22 N ATOM 272 CA LYS A 19 -1.665 2.585 0.297 1.00 0.24 C ATOM 273 C LYS A 19 -0.566 2.963 -0.694 1.00 0.22 C ATOM 274 O LYS A 19 0.144 2.102 -1.224 1.00 0.27 O ATOM 275 CB LYS A 19 -2.948 2.075 -0.398 1.00 0.28 C ATOM 276 CG LYS A 19 -2.747 1.459 -1.780 1.00 0.36 C ATOM 277 CD LYS A 19 -2.735 2.520 -2.870 1.00 0.77 C ATOM 278 CE LYS A 19 -2.371 1.937 -4.221 1.00 0.87 C ATOM 279 NZ LYS A 19 -1.031 1.291 -4.207 1.00 1.21 N ATOM 0 H LYS A 19 -2.919 4.102 0.999 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.285 1.764 0.906 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.419 1.332 0.246 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.646 2.907 -0.488 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.808 0.906 -1.799 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -3.543 0.742 -1.979 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -3.716 2.990 -2.930 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -2.022 3.302 -2.608 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -3.123 1.205 -4.514 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -2.385 2.727 -4.972 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -0.499 1.576 -5.054 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -0.512 1.587 -3.356 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -1.144 0.257 -4.201 1.00 1.21 H new ATOM 293 N MET A 20 -0.396 4.262 -0.903 1.00 0.21 N ATOM 294 CA MET A 20 0.577 4.748 -1.865 1.00 0.24 C ATOM 295 C MET A 20 1.929 4.875 -1.191 1.00 0.19 C ATOM 296 O MET A 20 2.918 4.310 -1.656 1.00 0.21 O ATOM 297 CB MET A 20 0.147 6.096 -2.444 1.00 0.33 C ATOM 298 CG MET A 20 0.902 6.472 -3.707 1.00 0.74 C ATOM 299 SD MET A 20 0.729 5.229 -5.000 1.00 1.56 S ATOM 300 CE MET A 20 1.785 5.921 -6.267 1.00 1.69 C ATOM 0 H MET A 20 -0.918 4.993 -0.420 1.00 0.21 H new ATOM 0 HA MET A 20 0.644 4.036 -2.687 1.00 0.24 H new ATOM 0 HB2 MET A 20 -0.921 6.067 -2.662 1.00 0.33 H new ATOM 0 HB3 MET A 20 0.298 6.872 -1.693 1.00 0.33 H new ATOM 0 HG2 MET A 20 0.536 7.430 -4.075 1.00 0.74 H new ATOM 0 HG3 MET A 20 1.958 6.604 -3.471 1.00 0.74 H new ATOM 0 HE1 MET A 20 1.785 5.266 -7.138 1.00 1.69 H new ATOM 0 HE2 MET A 20 1.413 6.905 -6.553 1.00 1.69 H new ATOM 0 HE3 MET A 20 2.801 6.015 -5.883 1.00 1.69 H new ATOM 310 N ARG A 21 1.949 5.602 -0.075 1.00 0.20 N ATOM 311 CA ARG A 21 3.153 5.743 0.740 1.00 0.23 C ATOM 312 C ARG A 21 3.698 4.374 1.121 1.00 0.17 C ATOM 313 O ARG A 21 4.893 4.121 1.016 1.00 0.19 O ATOM 314 CB ARG A 21 2.842 6.544 2.006 1.00 0.37 C ATOM 315 CG ARG A 21 2.494 8.004 1.759 1.00 1.22 C ATOM 316 CD ARG A 21 3.720 8.906 1.833 1.00 1.67 C ATOM 317 NE ARG A 21 4.570 8.839 0.641 1.00 2.44 N ATOM 318 CZ ARG A 21 5.725 9.504 0.526 1.00 3.16 C ATOM 319 NH1 ARG A 21 6.187 10.215 1.549 1.00 3.33 N ATOM 320 NH2 ARG A 21 6.419 9.457 -0.605 1.00 4.15 N ATOM 0 H ARG A 21 1.139 6.105 0.287 1.00 0.20 H new ATOM 0 HA ARG A 21 3.905 6.274 0.156 1.00 0.23 H new ATOM 0 HB2 ARG A 21 2.011 6.069 2.527 1.00 0.37 H new ATOM 0 HB3 ARG A 21 3.704 6.497 2.672 1.00 0.37 H new ATOM 0 HG2 ARG A 21 2.029 8.105 0.778 1.00 1.22 H new ATOM 0 HG3 ARG A 21 1.759 8.331 2.495 1.00 1.22 H new ATOM 0 HD2 ARG A 21 3.395 9.936 1.980 1.00 1.67 H new ATOM 0 HD3 ARG A 21 4.311 8.631 2.707 1.00 1.67 H new ATOM 0 HE ARG A 21 4.266 8.257 -0.139 1.00 2.44 H new ATOM 0 HH11 ARG A 21 5.661 10.254 2.422 1.00 3.33 H new ATOM 0 HH12 ARG A 21 7.068 10.722 1.461 1.00 3.33 H new ATOM 0 HH21 ARG A 21 6.072 8.911 -1.394 1.00 4.15 H new ATOM 0 HH22 ARG A 21 7.299 9.967 -0.685 1.00 4.15 H new ATOM 334 N HIS A 22 2.803 3.484 1.537 1.00 0.17 N ATOM 335 CA HIS A 22 3.190 2.142 1.945 1.00 0.18 C ATOM 336 C HIS A 22 3.825 1.373 0.785 1.00 0.17 C ATOM 337 O HIS A 22 4.737 0.575 0.989 1.00 0.21 O ATOM 338 CB HIS A 22 1.967 1.388 2.487 1.00 0.25 C ATOM 339 CG HIS A 22 2.220 -0.057 2.784 1.00 0.27 C ATOM 340 ND1 HIS A 22 2.633 -0.533 4.006 1.00 0.40 N ATOM 341 CD2 HIS A 22 2.108 -1.139 1.979 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.758 -1.857 3.913 1.00 0.43 C ATOM 343 NE2 HIS A 22 2.450 -2.280 2.696 1.00 0.36 N ATOM 0 H HIS A 22 1.802 3.671 1.600 1.00 0.17 H new ATOM 0 HA HIS A 22 3.936 2.224 2.735 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.625 1.880 3.397 1.00 0.25 H new ATOM 0 HB3 HIS A 22 1.157 1.462 1.761 1.00 0.25 H new ATOM 0 HD1 HIS A 22 2.812 0.029 4.838 1.00 0.40 H new ATOM 0 HD2 HIS A 22 1.801 -1.119 0.944 1.00 0.29 H new ATOM 0 HE1 HIS A 22 3.069 -2.500 4.723 1.00 0.43 H new ATOM 351 N LEU A 23 3.347 1.617 -0.428 1.00 0.20 N ATOM 352 CA LEU A 23 3.849 0.896 -1.592 1.00 0.26 C ATOM 353 C LEU A 23 5.178 1.464 -2.077 1.00 0.29 C ATOM 354 O LEU A 23 6.038 0.723 -2.554 1.00 0.40 O ATOM 355 CB LEU A 23 2.818 0.904 -2.724 1.00 0.33 C ATOM 356 CG LEU A 23 2.092 -0.431 -2.945 1.00 0.47 C ATOM 357 CD1 LEU A 23 3.076 -1.502 -3.386 1.00 1.28 C ATOM 358 CD2 LEU A 23 1.370 -0.870 -1.679 1.00 1.47 C ATOM 0 H LEU A 23 2.619 2.302 -0.632 1.00 0.20 H new ATOM 0 HA LEU A 23 4.021 -0.136 -1.285 1.00 0.26 H new ATOM 0 HB2 LEU A 23 2.076 1.674 -2.515 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.319 1.187 -3.650 1.00 0.33 H new ATOM 0 HG LEU A 23 1.351 -0.289 -3.732 1.00 0.47 H new ATOM 0 HD11 LEU A 23 2.546 -2.442 -3.539 1.00 1.28 H new ATOM 0 HD12 LEU A 23 3.551 -1.198 -4.319 1.00 1.28 H new ATOM 0 HD13 LEU A 23 3.837 -1.635 -2.618 1.00 1.28 H new ATOM 0 HD21 LEU A 23 0.863 -1.818 -1.859 1.00 1.47 H new ATOM 0 HD22 LEU A 23 2.092 -0.993 -0.872 1.00 1.47 H new ATOM 0 HD23 LEU A 23 0.637 -0.114 -1.398 1.00 1.47 H new ATOM 370 N GLU A 24 5.359 2.769 -1.939 1.00 0.28 N ATOM 371 CA GLU A 24 6.581 3.412 -2.398 1.00 0.39 C ATOM 372 C GLU A 24 7.679 3.338 -1.332 1.00 0.37 C ATOM 373 O GLU A 24 8.866 3.238 -1.655 1.00 0.45 O ATOM 374 CB GLU A 24 6.297 4.862 -2.793 1.00 0.54 C ATOM 375 CG GLU A 24 5.734 5.706 -1.664 1.00 1.05 C ATOM 376 CD GLU A 24 5.316 7.086 -2.121 1.00 1.60 C ATOM 377 OE1 GLU A 24 6.131 7.773 -2.768 1.00 1.84 O ATOM 378 OE2 GLU A 24 4.184 7.507 -1.810 1.00 2.46 O ATOM 0 H GLU A 24 4.679 3.401 -1.515 1.00 0.28 H new ATOM 0 HA GLU A 24 6.941 2.878 -3.277 1.00 0.39 H new ATOM 0 HB2 GLU A 24 7.220 5.319 -3.150 1.00 0.54 H new ATOM 0 HB3 GLU A 24 5.594 4.871 -3.626 1.00 0.54 H new ATOM 0 HG2 GLU A 24 4.875 5.196 -1.228 1.00 1.05 H new ATOM 0 HG3 GLU A 24 6.482 5.799 -0.877 1.00 1.05 H new ATOM 385 N THR A 25 7.284 3.372 -0.066 1.00 0.40 N ATOM 386 CA THR A 25 8.233 3.264 1.031 1.00 0.49 C ATOM 387 C THR A 25 8.532 1.791 1.338 1.00 0.46 C ATOM 388 O THR A 25 9.384 1.469 2.168 1.00 0.67 O ATOM 389 CB THR A 25 7.711 4.006 2.280 1.00 0.70 C ATOM 390 OG1 THR A 25 7.376 5.355 1.919 1.00 1.15 O ATOM 391 CG2 THR A 25 8.750 4.041 3.393 1.00 1.30 C ATOM 0 H THR A 25 6.312 3.474 0.225 1.00 0.40 H new ATOM 0 HA THR A 25 9.167 3.740 0.732 1.00 0.49 H new ATOM 0 HB THR A 25 6.835 3.470 2.647 1.00 0.70 H new ATOM 0 HG1 THR A 25 6.475 5.376 1.533 1.00 1.15 H new ATOM 0 HG21 THR A 25 8.343 4.572 4.254 1.00 1.30 H new ATOM 0 HG22 THR A 25 9.007 3.022 3.683 1.00 1.30 H new ATOM 0 HG23 THR A 25 9.644 4.554 3.040 1.00 1.30 H new ATOM 399 N HIS A 26 7.841 0.892 0.631 1.00 0.43 N ATOM 400 CA HIS A 26 8.186 -0.530 0.648 1.00 0.55 C ATOM 401 C HIS A 26 9.647 -0.693 0.233 1.00 0.73 C ATOM 402 O HIS A 26 10.336 -1.627 0.650 1.00 0.98 O ATOM 403 CB HIS A 26 7.288 -1.320 -0.311 1.00 0.96 C ATOM 404 CG HIS A 26 6.281 -2.219 0.353 1.00 0.62 C ATOM 405 ND1 HIS A 26 6.425 -2.773 1.616 1.00 0.70 N ATOM 406 CD2 HIS A 26 5.106 -2.709 -0.131 1.00 0.56 C ATOM 407 CE1 HIS A 26 5.361 -3.568 1.833 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.559 -3.563 0.817 1.00 0.59 N ATOM 0 H HIS A 26 7.042 1.124 0.042 1.00 0.43 H new ATOM 0 HA HIS A 26 8.036 -0.918 1.656 1.00 0.55 H new ATOM 0 HB2 HIS A 26 6.757 -0.615 -0.950 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.920 -1.926 -0.960 1.00 0.96 H new ATOM 0 HD1 HIS A 26 7.196 -2.608 2.263 1.00 0.70 H new ATOM 0 HD2 HIS A 26 4.672 -2.473 -1.092 1.00 0.56 H new ATOM 0 HE1 HIS A 26 5.198 -4.136 2.737 1.00 0.57 H new