USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=11 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 -136:sc= 0.174 USER MOD Set 1.2: A 9 CYS SG : rot 180:sc= 0.421 USER MOD Set 1.3: A 22 HIS : no HD1:sc= -0.35 K(o=0.072,f=-4.4) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -0.173 K(o=0.072,f=-5.4) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0.18) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 29:sc= 0.257 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00349 USER MOD Single : A 18 SER OG : rot 180:sc= -0.622 USER MOD Single : A 19 LYS NZ :NH3+ 178:sc= 0.0214 (180deg=0.0189) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -43:sc= 0.433 USER MOD ----------------------------------------------------------------- ATOM 56 N TYR A 4 -8.204 -0.536 -1.150 1.00 0.41 N ATOM 57 CA TYR A 4 -7.104 -0.798 -2.058 1.00 0.44 C ATOM 58 C TYR A 4 -6.087 -1.706 -1.379 1.00 0.41 C ATOM 59 O TYR A 4 -5.344 -1.270 -0.498 1.00 0.53 O ATOM 60 CB TYR A 4 -6.432 0.512 -2.478 1.00 0.59 C ATOM 61 CG TYR A 4 -7.340 1.465 -3.232 1.00 0.64 C ATOM 62 CD1 TYR A 4 -8.262 2.255 -2.556 1.00 0.59 C ATOM 63 CD2 TYR A 4 -7.279 1.572 -4.617 1.00 0.96 C ATOM 64 CE1 TYR A 4 -9.100 3.119 -3.237 1.00 0.69 C ATOM 65 CE2 TYR A 4 -8.110 2.436 -5.305 1.00 1.06 C ATOM 66 CZ TYR A 4 -8.999 3.223 -4.618 1.00 0.86 C ATOM 67 OH TYR A 4 -9.852 4.067 -5.298 1.00 1.00 O ATOM 0 HA TYR A 4 -7.493 -1.290 -2.949 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -6.055 1.015 -1.588 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -5.569 0.280 -3.102 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -8.325 2.193 -1.480 1.00 0.59 H new ATOM 0 HD2 TYR A 4 -6.570 0.969 -5.165 1.00 0.96 H new ATOM 0 HE1 TYR A 4 -9.828 3.708 -2.699 1.00 0.69 H new ATOM 0 HE2 TYR A 4 -8.059 2.491 -6.382 1.00 1.06 H new ATOM 0 HH TYR A 4 -9.654 4.029 -6.257 1.00 1.00 H new ATOM 77 N GLN A 5 -6.061 -2.964 -1.778 1.00 0.35 N ATOM 78 CA GLN A 5 -5.170 -3.936 -1.162 1.00 0.35 C ATOM 79 C GLN A 5 -3.745 -3.749 -1.673 1.00 0.33 C ATOM 80 O GLN A 5 -3.530 -3.167 -2.738 1.00 0.47 O ATOM 81 CB GLN A 5 -5.651 -5.364 -1.450 1.00 0.46 C ATOM 82 CG GLN A 5 -7.060 -5.648 -0.952 1.00 1.38 C ATOM 83 CD GLN A 5 -7.455 -7.104 -1.111 1.00 1.75 C ATOM 84 OE1 GLN A 5 -7.246 -7.918 -0.213 1.00 2.31 O ATOM 85 NE2 GLN A 5 -8.032 -7.443 -2.250 1.00 2.27 N ATOM 0 H GLN A 5 -6.645 -3.339 -2.525 1.00 0.35 H new ATOM 0 HA GLN A 5 -5.180 -3.776 -0.084 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -5.613 -5.541 -2.525 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -4.962 -6.070 -0.986 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -7.133 -5.369 0.099 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -7.767 -5.022 -1.497 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -8.189 -6.739 -2.972 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -8.321 -8.408 -2.408 1.00 2.27 H new ATOM 94 N CYS A 6 -2.767 -4.216 -0.905 1.00 0.26 N ATOM 95 CA CYS A 6 -1.393 -4.168 -1.346 1.00 0.31 C ATOM 96 C CYS A 6 -1.093 -5.434 -2.130 1.00 0.35 C ATOM 97 O CYS A 6 -1.319 -6.539 -1.635 1.00 0.35 O ATOM 98 CB CYS A 6 -0.477 -4.041 -0.142 1.00 0.29 C ATOM 99 SG CYS A 6 1.271 -3.884 -0.539 1.00 0.45 S ATOM 0 H CYS A 6 -2.906 -4.628 0.018 1.00 0.26 H new ATOM 0 HA CYS A 6 -1.227 -3.304 -1.989 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.783 -3.171 0.440 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.614 -4.915 0.495 1.00 0.29 H new ATOM 0 HG CYS A 6 1.967 -4.638 0.259 1.00 0.45 H new ATOM 104 N ASP A 7 -0.567 -5.274 -3.332 1.00 0.49 N ATOM 105 CA ASP A 7 -0.465 -6.375 -4.284 1.00 0.62 C ATOM 106 C ASP A 7 0.513 -7.464 -3.836 1.00 0.58 C ATOM 107 O ASP A 7 0.500 -8.564 -4.387 1.00 0.75 O ATOM 108 CB ASP A 7 -0.073 -5.847 -5.666 1.00 0.84 C ATOM 109 CG ASP A 7 1.287 -5.192 -5.677 1.00 1.60 C ATOM 110 OD1 ASP A 7 1.432 -4.113 -5.069 1.00 1.86 O ATOM 111 OD2 ASP A 7 2.216 -5.758 -6.289 1.00 2.46 O ATOM 0 H ASP A 7 -0.200 -4.387 -3.677 1.00 0.49 H new ATOM 0 HA ASP A 7 -1.450 -6.838 -4.334 1.00 0.62 H new ATOM 0 HB2 ASP A 7 -0.081 -6.670 -6.380 1.00 0.84 H new ATOM 0 HB3 ASP A 7 -0.821 -5.128 -6.001 1.00 0.84 H new ATOM 116 N TYR A 8 1.336 -7.188 -2.826 1.00 0.45 N ATOM 117 CA TYR A 8 2.247 -8.206 -2.312 1.00 0.53 C ATOM 118 C TYR A 8 1.692 -8.744 -1.010 1.00 0.55 C ATOM 119 O TYR A 8 1.894 -9.900 -0.647 1.00 0.74 O ATOM 120 CB TYR A 8 3.643 -7.643 -2.017 1.00 0.58 C ATOM 121 CG TYR A 8 4.202 -6.701 -3.054 1.00 0.56 C ATOM 122 CD1 TYR A 8 4.516 -7.135 -4.335 1.00 0.82 C ATOM 123 CD2 TYR A 8 4.432 -5.373 -2.733 1.00 0.73 C ATOM 124 CE1 TYR A 8 5.040 -6.261 -5.270 1.00 0.90 C ATOM 125 CE2 TYR A 8 4.953 -4.496 -3.658 1.00 0.87 C ATOM 126 CZ TYR A 8 5.258 -4.942 -4.926 1.00 0.81 C ATOM 127 OH TYR A 8 5.772 -4.067 -5.855 1.00 1.01 O ATOM 0 H TYR A 8 1.391 -6.285 -2.355 1.00 0.45 H new ATOM 0 HA TYR A 8 2.335 -8.979 -3.075 1.00 0.53 H new ATOM 0 HB2 TYR A 8 3.610 -7.122 -1.060 1.00 0.58 H new ATOM 0 HB3 TYR A 8 4.334 -8.478 -1.901 1.00 0.58 H new ATOM 0 HD1 TYR A 8 4.349 -8.167 -4.604 1.00 0.82 H new ATOM 0 HD2 TYR A 8 4.199 -5.019 -1.740 1.00 0.73 H new ATOM 0 HE1 TYR A 8 5.278 -6.609 -6.265 1.00 0.90 H new ATOM 0 HE2 TYR A 8 5.122 -3.463 -3.391 1.00 0.87 H new ATOM 0 HH TYR A 8 5.863 -3.178 -5.452 1.00 1.01 H new ATOM 137 N CYS A 9 0.983 -7.876 -0.317 1.00 0.41 N ATOM 138 CA CYS A 9 0.618 -8.115 1.064 1.00 0.42 C ATOM 139 C CYS A 9 -0.768 -8.728 1.235 1.00 0.39 C ATOM 140 O CYS A 9 -0.967 -9.606 2.074 1.00 0.49 O ATOM 141 CB CYS A 9 0.703 -6.789 1.780 1.00 0.40 C ATOM 142 SG CYS A 9 2.373 -6.234 2.071 1.00 0.66 S ATOM 0 H CYS A 9 0.645 -6.990 -0.693 1.00 0.41 H new ATOM 0 HA CYS A 9 1.305 -8.849 1.484 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.177 -6.036 1.194 1.00 0.40 H new ATOM 0 HB3 CYS A 9 0.185 -6.869 2.736 1.00 0.40 H new ATOM 0 HG CYS A 9 2.349 -5.089 2.687 1.00 0.66 H new ATOM 147 N GLY A 10 -1.719 -8.260 0.448 1.00 0.33 N ATOM 148 CA GLY A 10 -3.084 -8.718 0.589 1.00 0.39 C ATOM 149 C GLY A 10 -3.851 -7.916 1.620 1.00 0.32 C ATOM 150 O GLY A 10 -5.044 -8.136 1.819 1.00 0.53 O ATOM 0 H GLY A 10 -1.572 -7.570 -0.288 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -3.590 -8.648 -0.374 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -3.085 -9.770 0.875 1.00 0.39 H new ATOM 154 N ARG A 11 -3.167 -6.986 2.285 1.00 0.13 N ATOM 155 CA ARG A 11 -3.817 -6.110 3.240 1.00 0.18 C ATOM 156 C ARG A 11 -4.598 -5.038 2.501 1.00 0.20 C ATOM 157 O ARG A 11 -4.082 -4.428 1.563 1.00 0.22 O ATOM 158 CB ARG A 11 -2.802 -5.438 4.169 1.00 0.24 C ATOM 159 CG ARG A 11 -3.464 -4.454 5.116 1.00 0.42 C ATOM 160 CD ARG A 11 -2.460 -3.584 5.848 1.00 1.08 C ATOM 161 NE ARG A 11 -3.133 -2.546 6.634 1.00 1.64 N ATOM 162 CZ ARG A 11 -2.514 -1.568 7.296 1.00 2.46 C ATOM 163 NH1 ARG A 11 -1.192 -1.485 7.292 1.00 2.94 N ATOM 164 NH2 ARG A 11 -3.232 -0.670 7.966 1.00 3.19 N ATOM 0 H ARG A 11 -2.166 -6.825 2.176 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.488 -6.718 3.846 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.278 -6.200 4.746 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -2.052 -4.919 3.572 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -4.148 -3.818 4.554 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -4.063 -5.002 5.843 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -1.849 -4.203 6.505 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -1.785 -3.119 5.129 1.00 1.08 H new ATOM 0 HE ARG A 11 -4.152 -2.574 6.678 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -0.639 -2.172 6.780 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -0.727 -0.734 7.801 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -4.250 -0.732 7.971 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -2.764 0.080 8.474 1.00 3.19 H new ATOM 178 N SER A 12 -5.821 -4.804 2.933 1.00 0.28 N ATOM 179 CA SER A 12 -6.666 -3.811 2.308 1.00 0.33 C ATOM 180 C SER A 12 -6.492 -2.457 2.984 1.00 0.28 C ATOM 181 O SER A 12 -6.875 -2.270 4.139 1.00 0.35 O ATOM 182 CB SER A 12 -8.134 -4.255 2.348 1.00 0.50 C ATOM 183 OG SER A 12 -8.566 -4.563 3.667 1.00 1.23 O ATOM 0 H SER A 12 -6.252 -5.292 3.718 1.00 0.28 H new ATOM 0 HA SER A 12 -6.367 -3.710 1.265 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.762 -3.465 1.937 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.265 -5.130 1.711 1.00 0.50 H new ATOM 0 HG SER A 12 -8.061 -4.023 4.311 1.00 1.23 H new ATOM 189 N PHE A 13 -5.876 -1.525 2.278 1.00 0.22 N ATOM 190 CA PHE A 13 -5.758 -0.166 2.764 1.00 0.21 C ATOM 191 C PHE A 13 -6.972 0.615 2.310 1.00 0.24 C ATOM 192 O PHE A 13 -7.287 0.664 1.120 1.00 0.36 O ATOM 193 CB PHE A 13 -4.473 0.486 2.252 1.00 0.24 C ATOM 194 CG PHE A 13 -3.211 -0.248 2.632 1.00 0.22 C ATOM 195 CD1 PHE A 13 -2.779 -1.340 1.898 1.00 0.37 C ATOM 196 CD2 PHE A 13 -2.471 0.146 3.735 1.00 0.42 C ATOM 197 CE1 PHE A 13 -1.629 -2.022 2.254 1.00 0.38 C ATOM 198 CE2 PHE A 13 -1.324 -0.533 4.097 1.00 0.47 C ATOM 199 CZ PHE A 13 -0.866 -1.587 3.305 1.00 0.32 C ATOM 0 H PHE A 13 -5.450 -1.687 1.365 1.00 0.22 H new ATOM 0 HA PHE A 13 -5.709 -0.170 3.853 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.524 0.559 1.166 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.417 1.504 2.637 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.346 -1.663 1.038 1.00 0.37 H new ATOM 0 HD2 PHE A 13 -2.795 0.995 4.319 1.00 0.42 H new ATOM 0 HE1 PHE A 13 -1.332 -2.901 1.701 1.00 0.38 H new ATOM 0 HE2 PHE A 13 -0.784 -0.250 4.989 1.00 0.47 H new ATOM 0 HZ PHE A 13 0.083 -2.056 3.519 1.00 0.32 H new ATOM 209 N SER A 14 -7.658 1.211 3.264 1.00 0.26 N ATOM 210 CA SER A 14 -8.889 1.924 2.993 1.00 0.31 C ATOM 211 C SER A 14 -8.619 3.202 2.203 1.00 0.24 C ATOM 212 O SER A 14 -9.552 3.869 1.750 1.00 0.32 O ATOM 213 CB SER A 14 -9.581 2.258 4.316 1.00 0.48 C ATOM 214 OG SER A 14 -9.606 1.128 5.174 1.00 1.51 O ATOM 0 H SER A 14 -7.379 1.215 4.245 1.00 0.26 H new ATOM 0 HA SER A 14 -9.537 1.288 2.390 1.00 0.31 H new ATOM 0 HB2 SER A 14 -9.060 3.080 4.806 1.00 0.48 H new ATOM 0 HB3 SER A 14 -10.599 2.596 4.123 1.00 0.48 H new ATOM 0 HG SER A 14 -10.051 1.365 6.014 1.00 1.51 H new ATOM 220 N ASP A 15 -7.342 3.525 2.011 1.00 0.20 N ATOM 221 CA ASP A 15 -6.967 4.786 1.389 1.00 0.28 C ATOM 222 C ASP A 15 -5.873 4.568 0.362 1.00 0.23 C ATOM 223 O ASP A 15 -4.813 4.032 0.676 1.00 0.26 O ATOM 224 CB ASP A 15 -6.483 5.794 2.437 1.00 0.44 C ATOM 225 CG ASP A 15 -7.585 6.258 3.361 1.00 1.18 C ATOM 226 OD1 ASP A 15 -8.322 7.200 2.994 1.00 1.50 O ATOM 227 OD2 ASP A 15 -7.723 5.680 4.457 1.00 1.92 O ATOM 0 H ASP A 15 -6.555 2.932 2.277 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.853 5.187 0.896 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -5.687 5.342 3.028 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -6.053 6.658 1.931 1.00 0.44 H new ATOM 232 N PRO A 16 -6.115 5.000 -0.884 1.00 0.28 N ATOM 233 CA PRO A 16 -5.130 4.894 -1.960 1.00 0.33 C ATOM 234 C PRO A 16 -3.932 5.798 -1.708 1.00 0.30 C ATOM 235 O PRO A 16 -2.847 5.567 -2.223 1.00 0.36 O ATOM 236 CB PRO A 16 -5.896 5.356 -3.201 1.00 0.47 C ATOM 237 CG PRO A 16 -7.002 6.205 -2.675 1.00 0.50 C ATOM 238 CD PRO A 16 -7.368 5.626 -1.338 1.00 0.38 C ATOM 0 HA PRO A 16 -4.727 3.886 -2.054 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -5.252 5.920 -3.876 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -6.283 4.507 -3.765 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -6.684 7.243 -2.577 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -7.857 6.196 -3.351 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.706 6.397 -0.645 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.174 4.897 -1.423 1.00 0.38 H new ATOM 246 N THR A 17 -4.155 6.826 -0.902 1.00 0.30 N ATOM 247 CA THR A 17 -3.124 7.783 -0.548 1.00 0.36 C ATOM 248 C THR A 17 -2.044 7.128 0.316 1.00 0.29 C ATOM 249 O THR A 17 -0.861 7.162 -0.020 1.00 0.29 O ATOM 250 CB THR A 17 -3.734 8.972 0.218 1.00 0.51 C ATOM 251 OG1 THR A 17 -4.961 9.374 -0.411 1.00 1.12 O ATOM 252 CG2 THR A 17 -2.773 10.151 0.255 1.00 1.12 C ATOM 0 H THR A 17 -5.061 7.018 -0.475 1.00 0.30 H new ATOM 0 HA THR A 17 -2.671 8.140 -1.473 1.00 0.36 H new ATOM 0 HB THR A 17 -3.929 8.654 1.242 1.00 0.51 H new ATOM 0 HG1 THR A 17 -5.348 10.129 0.079 1.00 1.12 H new ATOM 0 HG21 THR A 17 -3.230 10.976 0.802 1.00 1.12 H new ATOM 0 HG22 THR A 17 -1.850 9.853 0.753 1.00 1.12 H new ATOM 0 HG23 THR A 17 -2.550 10.470 -0.763 1.00 1.12 H new ATOM 260 N SER A 18 -2.458 6.511 1.417 1.00 0.29 N ATOM 261 CA SER A 18 -1.511 5.920 2.345 1.00 0.30 C ATOM 262 C SER A 18 -1.046 4.556 1.864 1.00 0.26 C ATOM 263 O SER A 18 0.079 4.149 2.141 1.00 0.33 O ATOM 264 CB SER A 18 -2.117 5.839 3.748 1.00 0.40 C ATOM 265 OG SER A 18 -3.491 5.488 3.687 1.00 1.17 O ATOM 0 H SER A 18 -3.437 6.409 1.685 1.00 0.29 H new ATOM 0 HA SER A 18 -0.632 6.563 2.391 1.00 0.30 H new ATOM 0 HB2 SER A 18 -1.575 5.102 4.340 1.00 0.40 H new ATOM 0 HB3 SER A 18 -2.005 6.798 4.253 1.00 0.40 H new ATOM 0 HG SER A 18 -3.857 5.440 4.595 1.00 1.17 H new ATOM 271 N LYS A 19 -1.899 3.866 1.121 1.00 0.22 N ATOM 272 CA LYS A 19 -1.502 2.625 0.479 1.00 0.24 C ATOM 273 C LYS A 19 -0.430 2.905 -0.579 1.00 0.22 C ATOM 274 O LYS A 19 0.339 2.019 -0.959 1.00 0.27 O ATOM 275 CB LYS A 19 -2.736 1.914 -0.117 1.00 0.28 C ATOM 276 CG LYS A 19 -2.419 0.895 -1.204 1.00 0.36 C ATOM 277 CD LYS A 19 -2.453 1.511 -2.594 1.00 0.77 C ATOM 278 CE LYS A 19 -1.737 0.630 -3.603 1.00 0.87 C ATOM 279 NZ LYS A 19 -2.387 -0.700 -3.754 1.00 1.21 N ATOM 0 H LYS A 19 -2.865 4.144 0.949 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.067 1.953 1.219 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.273 1.412 0.688 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.409 2.667 -0.528 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.433 0.466 -1.022 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -3.137 0.076 -1.153 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -3.488 1.657 -2.905 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -1.985 2.495 -2.570 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -1.715 1.133 -4.570 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -0.702 0.492 -3.292 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -1.883 -1.252 -4.477 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -2.355 -1.207 -2.846 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -3.377 -0.571 -4.044 1.00 1.21 H new ATOM 293 N MET A 20 -0.352 4.157 -1.007 1.00 0.21 N ATOM 294 CA MET A 20 0.583 4.556 -2.053 1.00 0.24 C ATOM 295 C MET A 20 1.941 4.832 -1.438 1.00 0.19 C ATOM 296 O MET A 20 2.945 4.253 -1.850 1.00 0.21 O ATOM 297 CB MET A 20 0.058 5.795 -2.782 1.00 0.33 C ATOM 298 CG MET A 20 0.609 5.971 -4.188 1.00 0.74 C ATOM 299 SD MET A 20 2.363 6.397 -4.229 1.00 1.56 S ATOM 300 CE MET A 20 2.659 6.451 -5.996 1.00 1.69 C ATOM 0 H MET A 20 -0.927 4.918 -0.645 1.00 0.21 H new ATOM 0 HA MET A 20 0.682 3.749 -2.779 1.00 0.24 H new ATOM 0 HB2 MET A 20 -1.029 5.738 -2.834 1.00 0.33 H new ATOM 0 HB3 MET A 20 0.303 6.680 -2.194 1.00 0.33 H new ATOM 0 HG2 MET A 20 0.455 5.049 -4.748 1.00 0.74 H new ATOM 0 HG3 MET A 20 0.042 6.751 -4.696 1.00 0.74 H new ATOM 0 HE1 MET A 20 3.703 6.703 -6.183 1.00 1.69 H new ATOM 0 HE2 MET A 20 2.437 5.477 -6.432 1.00 1.69 H new ATOM 0 HE3 MET A 20 2.017 7.206 -6.450 1.00 1.69 H new ATOM 310 N ARG A 21 1.962 5.702 -0.433 1.00 0.20 N ATOM 311 CA ARG A 21 3.186 5.965 0.314 1.00 0.23 C ATOM 312 C ARG A 21 3.722 4.666 0.906 1.00 0.17 C ATOM 313 O ARG A 21 4.934 4.471 1.013 1.00 0.19 O ATOM 314 CB ARG A 21 2.947 6.986 1.428 1.00 0.37 C ATOM 315 CG ARG A 21 4.207 7.305 2.219 1.00 1.22 C ATOM 316 CD ARG A 21 3.922 8.240 3.378 1.00 1.67 C ATOM 317 NE ARG A 21 5.101 8.449 4.215 1.00 2.44 N ATOM 318 CZ ARG A 21 5.046 8.754 5.511 1.00 3.16 C ATOM 319 NH1 ARG A 21 3.869 8.855 6.119 1.00 3.33 N ATOM 320 NH2 ARG A 21 6.166 8.943 6.203 1.00 4.15 N ATOM 0 H ARG A 21 1.150 6.234 -0.119 1.00 0.20 H new ATOM 0 HA ARG A 21 3.921 6.381 -0.375 1.00 0.23 H new ATOM 0 HB2 ARG A 21 2.554 7.905 0.993 1.00 0.37 H new ATOM 0 HB3 ARG A 21 2.185 6.604 2.107 1.00 0.37 H new ATOM 0 HG2 ARG A 21 4.643 6.380 2.597 1.00 1.22 H new ATOM 0 HG3 ARG A 21 4.946 7.759 1.559 1.00 1.22 H new ATOM 0 HD2 ARG A 21 3.576 9.199 2.993 1.00 1.67 H new ATOM 0 HD3 ARG A 21 3.115 7.830 3.985 1.00 1.67 H new ATOM 0 HE ARG A 21 6.020 8.356 3.782 1.00 2.44 H new ATOM 0 HH11 ARG A 21 3.009 8.699 5.594 1.00 3.33 H new ATOM 0 HH12 ARG A 21 3.826 9.088 7.111 1.00 3.33 H new ATOM 0 HH21 ARG A 21 7.071 8.855 5.742 1.00 4.15 H new ATOM 0 HH22 ARG A 21 6.119 9.176 7.195 1.00 4.15 H new ATOM 334 N HIS A 22 2.805 3.778 1.286 1.00 0.17 N ATOM 335 CA HIS A 22 3.163 2.448 1.756 1.00 0.18 C ATOM 336 C HIS A 22 4.005 1.718 0.716 1.00 0.17 C ATOM 337 O HIS A 22 5.036 1.145 1.040 1.00 0.21 O ATOM 338 CB HIS A 22 1.902 1.632 2.071 1.00 0.25 C ATOM 339 CG HIS A 22 2.177 0.182 2.335 1.00 0.27 C ATOM 340 ND1 HIS A 22 2.598 -0.309 3.545 1.00 0.40 N ATOM 341 CD2 HIS A 22 2.101 -0.884 1.499 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.769 -1.626 3.417 1.00 0.43 C ATOM 343 NE2 HIS A 22 2.479 -2.034 2.187 1.00 0.36 N ATOM 0 H HIS A 22 1.802 3.961 1.276 1.00 0.17 H new ATOM 0 HA HIS A 22 3.750 2.558 2.668 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.408 2.064 2.941 1.00 0.25 H new ATOM 0 HB3 HIS A 22 1.207 1.715 1.235 1.00 0.25 H new ATOM 0 HD2 HIS A 22 1.796 -0.846 0.464 1.00 0.29 H new ATOM 0 HE1 HIS A 22 3.101 -2.277 4.212 1.00 0.43 H new ATOM 0 HE2 HIS A 22 2.524 -2.986 1.824 1.00 0.36 H new ATOM 351 N LEU A 23 3.557 1.752 -0.530 1.00 0.20 N ATOM 352 CA LEU A 23 4.260 1.080 -1.611 1.00 0.26 C ATOM 353 C LEU A 23 5.607 1.752 -1.879 1.00 0.29 C ATOM 354 O LEU A 23 6.561 1.104 -2.315 1.00 0.40 O ATOM 355 CB LEU A 23 3.394 1.065 -2.876 1.00 0.33 C ATOM 356 CG LEU A 23 2.881 -0.317 -3.303 1.00 0.47 C ATOM 357 CD1 LEU A 23 4.046 -1.218 -3.684 1.00 1.28 C ATOM 358 CD2 LEU A 23 2.046 -0.960 -2.196 1.00 1.47 C ATOM 0 H LEU A 23 2.708 2.239 -0.817 1.00 0.20 H new ATOM 0 HA LEU A 23 4.453 0.049 -1.314 1.00 0.26 H new ATOM 0 HB2 LEU A 23 2.537 1.719 -2.717 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.972 1.490 -3.697 1.00 0.33 H new ATOM 0 HG LEU A 23 2.239 -0.187 -4.174 1.00 0.47 H new ATOM 0 HD11 LEU A 23 3.667 -2.195 -3.985 1.00 1.28 H new ATOM 0 HD12 LEU A 23 4.596 -0.771 -4.512 1.00 1.28 H new ATOM 0 HD13 LEU A 23 4.711 -1.334 -2.828 1.00 1.28 H new ATOM 0 HD21 LEU A 23 1.696 -1.938 -2.526 1.00 1.47 H new ATOM 0 HD22 LEU A 23 2.657 -1.076 -1.301 1.00 1.47 H new ATOM 0 HD23 LEU A 23 1.189 -0.325 -1.971 1.00 1.47 H new ATOM 370 N GLU A 24 5.682 3.052 -1.612 1.00 0.28 N ATOM 371 CA GLU A 24 6.947 3.785 -1.720 1.00 0.39 C ATOM 372 C GLU A 24 7.932 3.347 -0.627 1.00 0.37 C ATOM 373 O GLU A 24 9.039 2.895 -0.912 1.00 0.45 O ATOM 374 CB GLU A 24 6.712 5.293 -1.608 1.00 0.54 C ATOM 375 CG GLU A 24 5.745 5.861 -2.635 1.00 1.05 C ATOM 376 CD GLU A 24 5.563 7.356 -2.473 1.00 1.60 C ATOM 377 OE1 GLU A 24 4.974 7.785 -1.464 1.00 2.46 O ATOM 378 OE2 GLU A 24 6.038 8.121 -3.338 1.00 1.84 O ATOM 0 H GLU A 24 4.888 3.621 -1.320 1.00 0.28 H new ATOM 0 HA GLU A 24 7.373 3.557 -2.697 1.00 0.39 H new ATOM 0 HB2 GLU A 24 6.334 5.515 -0.610 1.00 0.54 H new ATOM 0 HB3 GLU A 24 7.669 5.805 -1.707 1.00 0.54 H new ATOM 0 HG2 GLU A 24 6.114 5.647 -3.638 1.00 1.05 H new ATOM 0 HG3 GLU A 24 4.779 5.365 -2.538 1.00 1.05 H new ATOM 385 N THR A 25 7.503 3.470 0.624 1.00 0.40 N ATOM 386 CA THR A 25 8.355 3.205 1.783 1.00 0.49 C ATOM 387 C THR A 25 8.491 1.703 2.056 1.00 0.46 C ATOM 388 O THR A 25 9.124 1.294 3.031 1.00 0.67 O ATOM 389 CB THR A 25 7.808 3.919 3.046 1.00 0.70 C ATOM 390 OG1 THR A 25 8.765 3.865 4.114 1.00 1.15 O ATOM 391 CG2 THR A 25 6.500 3.292 3.511 1.00 1.30 C ATOM 0 H THR A 25 6.554 3.756 0.866 1.00 0.40 H new ATOM 0 HA THR A 25 9.344 3.600 1.549 1.00 0.49 H new ATOM 0 HB THR A 25 7.624 4.959 2.777 1.00 0.70 H new ATOM 0 HG1 THR A 25 9.160 2.969 4.154 1.00 1.15 H new ATOM 0 HG21 THR A 25 6.141 3.814 4.398 1.00 1.30 H new ATOM 0 HG22 THR A 25 5.756 3.371 2.718 1.00 1.30 H new ATOM 0 HG23 THR A 25 6.665 2.241 3.750 1.00 1.30 H new ATOM 399 N HIS A 26 7.898 0.895 1.183 1.00 0.43 N ATOM 400 CA HIS A 26 7.773 -0.553 1.383 1.00 0.55 C ATOM 401 C HIS A 26 9.121 -1.288 1.364 1.00 0.73 C ATOM 402 O HIS A 26 9.156 -2.522 1.435 1.00 0.98 O ATOM 403 CB HIS A 26 6.883 -1.128 0.284 1.00 0.96 C ATOM 404 CG HIS A 26 6.010 -2.259 0.723 1.00 0.62 C ATOM 405 ND1 HIS A 26 6.266 -3.082 1.803 1.00 0.70 N ATOM 406 CD2 HIS A 26 4.842 -2.696 0.194 1.00 0.56 C ATOM 407 CE1 HIS A 26 5.257 -3.965 1.881 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.396 -3.776 0.939 1.00 0.59 N ATOM 0 H HIS A 26 7.486 1.224 0.310 1.00 0.43 H new ATOM 0 HA HIS A 26 7.340 -0.703 2.372 1.00 0.55 H new ATOM 0 HB2 HIS A 26 6.253 -0.331 -0.110 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.515 -1.470 -0.536 1.00 0.96 H new ATOM 0 HD1 HIS A 26 7.072 -3.029 2.426 1.00 0.70 H new ATOM 0 HD2 HIS A 26 4.342 -2.273 -0.665 1.00 0.56 H new ATOM 0 HE1 HIS A 26 5.177 -4.734 2.635 1.00 0.57 H new