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 -134:sc= -2.64! USER MOD Set 1.2: A 9 CYS SG : rot 161:sc= 0.452 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -2.74! C(o=-4.1!,f=-6.2!) USER MOD Set 1.4: A 26 HIS : no HD1:sc= 0.833 K(o=-4.1,f=-16!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -2.27 K(o=-2.3,f=-2.9!) 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 -48:sc= 0.208 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+ -155:sc= -0.159 (180deg=-0.582) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -88:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 56 N TYR A 4 -7.832 -0.427 -1.128 1.00 0.41 N ATOM 57 CA TYR A 4 -6.822 -0.825 -2.089 1.00 0.44 C ATOM 58 C TYR A 4 -5.801 -1.754 -1.447 1.00 0.41 C ATOM 59 O TYR A 4 -5.166 -1.408 -0.449 1.00 0.53 O ATOM 60 CB TYR A 4 -6.143 0.412 -2.673 1.00 0.59 C ATOM 61 CG TYR A 4 -7.095 1.315 -3.422 1.00 0.64 C ATOM 62 CD1 TYR A 4 -7.482 1.016 -4.722 1.00 0.96 C ATOM 63 CD2 TYR A 4 -7.617 2.454 -2.826 1.00 0.59 C ATOM 64 CE1 TYR A 4 -8.359 1.831 -5.408 1.00 1.06 C ATOM 65 CE2 TYR A 4 -8.497 3.272 -3.505 1.00 0.69 C ATOM 66 CZ TYR A 4 -8.865 2.956 -4.795 1.00 0.86 C ATOM 67 OH TYR A 4 -9.745 3.768 -5.472 1.00 1.00 O ATOM 0 HA TYR A 4 -7.305 -1.372 -2.899 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -5.675 0.977 -1.867 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -5.345 0.097 -3.346 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -7.090 0.132 -5.203 1.00 0.96 H new ATOM 0 HD2 TYR A 4 -7.330 2.704 -1.815 1.00 0.59 H new ATOM 0 HE1 TYR A 4 -8.647 1.588 -6.420 1.00 1.06 H new ATOM 0 HE2 TYR A 4 -8.895 4.155 -3.028 1.00 0.69 H new ATOM 0 HH TYR A 4 -10.007 4.517 -4.897 1.00 1.00 H new ATOM 77 N GLN A 5 -5.671 -2.935 -2.020 1.00 0.35 N ATOM 78 CA GLN A 5 -4.802 -3.976 -1.491 1.00 0.35 C ATOM 79 C GLN A 5 -3.328 -3.659 -1.746 1.00 0.33 C ATOM 80 O GLN A 5 -2.970 -3.111 -2.791 1.00 0.47 O ATOM 81 CB GLN A 5 -5.179 -5.300 -2.152 1.00 0.46 C ATOM 82 CG GLN A 5 -4.408 -6.501 -1.640 1.00 1.38 C ATOM 83 CD GLN A 5 -4.842 -7.799 -2.295 1.00 1.75 C ATOM 84 OE1 GLN A 5 -4.045 -8.723 -2.454 1.00 2.31 O ATOM 85 NE2 GLN A 5 -6.108 -7.889 -2.665 1.00 2.27 N ATOM 0 H GLN A 5 -6.167 -3.204 -2.870 1.00 0.35 H new ATOM 0 HA GLN A 5 -4.937 -4.038 -0.411 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -6.244 -5.477 -2.001 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -5.020 -5.213 -3.227 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -3.344 -6.347 -1.818 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -4.542 -6.581 -0.561 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -6.740 -7.102 -2.517 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -6.453 -8.745 -3.098 1.00 2.27 H new ATOM 94 N CYS A 6 -2.478 -3.987 -0.775 1.00 0.26 N ATOM 95 CA CYS A 6 -1.048 -3.851 -0.942 1.00 0.31 C ATOM 96 C CYS A 6 -0.556 -5.002 -1.797 1.00 0.35 C ATOM 97 O CYS A 6 -0.728 -6.168 -1.434 1.00 0.35 O ATOM 98 CB CYS A 6 -0.335 -3.864 0.408 1.00 0.29 C ATOM 99 SG CYS A 6 1.353 -3.214 0.375 1.00 0.45 S ATOM 0 H CYS A 6 -2.764 -4.349 0.135 1.00 0.26 H new ATOM 0 HA CYS A 6 -0.830 -2.898 -1.424 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.921 -3.281 1.119 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.309 -4.888 0.780 1.00 0.29 H new ATOM 0 HG CYS A 6 2.137 -4.010 1.040 1.00 0.45 H new ATOM 104 N ASP A 7 0.071 -4.664 -2.907 1.00 0.49 N ATOM 105 CA ASP A 7 0.423 -5.638 -3.933 1.00 0.62 C ATOM 106 C ASP A 7 1.437 -6.674 -3.442 1.00 0.58 C ATOM 107 O ASP A 7 1.710 -7.647 -4.141 1.00 0.75 O ATOM 108 CB ASP A 7 0.962 -4.911 -5.168 1.00 0.84 C ATOM 109 CG ASP A 7 -0.066 -3.975 -5.781 1.00 1.60 C ATOM 110 OD1 ASP A 7 -0.848 -4.426 -6.645 1.00 1.86 O ATOM 111 OD2 ASP A 7 -0.105 -2.783 -5.400 1.00 2.46 O ATOM 0 H ASP A 7 0.352 -3.709 -3.127 1.00 0.49 H new ATOM 0 HA ASP A 7 -0.484 -6.185 -4.189 1.00 0.62 H new ATOM 0 HB2 ASP A 7 1.850 -4.342 -4.893 1.00 0.84 H new ATOM 0 HB3 ASP A 7 1.272 -5.645 -5.912 1.00 0.84 H new ATOM 116 N TYR A 8 1.995 -6.485 -2.245 1.00 0.45 N ATOM 117 CA TYR A 8 2.971 -7.435 -1.725 1.00 0.53 C ATOM 118 C TYR A 8 2.389 -8.182 -0.537 1.00 0.55 C ATOM 119 O TYR A 8 2.838 -9.275 -0.190 1.00 0.74 O ATOM 120 CB TYR A 8 4.248 -6.731 -1.258 1.00 0.58 C ATOM 121 CG TYR A 8 4.733 -5.613 -2.150 1.00 0.56 C ATOM 122 CD1 TYR A 8 5.238 -5.862 -3.419 1.00 0.82 C ATOM 123 CD2 TYR A 8 4.703 -4.301 -1.700 1.00 0.73 C ATOM 124 CE1 TYR A 8 5.696 -4.828 -4.213 1.00 0.90 C ATOM 125 CE2 TYR A 8 5.163 -3.267 -2.483 1.00 0.87 C ATOM 126 CZ TYR A 8 5.660 -3.533 -3.738 1.00 0.81 C ATOM 127 OH TYR A 8 6.126 -2.503 -4.518 1.00 1.01 O ATOM 0 H TYR A 8 1.791 -5.697 -1.630 1.00 0.45 H new ATOM 0 HA TYR A 8 3.213 -8.123 -2.535 1.00 0.53 H new ATOM 0 HB2 TYR A 8 4.077 -6.328 -0.260 1.00 0.58 H new ATOM 0 HB3 TYR A 8 5.041 -7.474 -1.170 1.00 0.58 H new ATOM 0 HD1 TYR A 8 5.273 -6.876 -3.790 1.00 0.82 H new ATOM 0 HD2 TYR A 8 4.311 -4.087 -0.717 1.00 0.73 H new ATOM 0 HE1 TYR A 8 6.081 -5.033 -5.201 1.00 0.90 H new ATOM 0 HE2 TYR A 8 5.134 -2.252 -2.114 1.00 0.87 H new ATOM 0 HH TYR A 8 6.027 -1.656 -4.035 1.00 1.01 H new ATOM 137 N CYS A 9 1.382 -7.581 0.077 1.00 0.41 N ATOM 138 CA CYS A 9 0.972 -7.978 1.411 1.00 0.42 C ATOM 139 C CYS A 9 -0.429 -8.587 1.457 1.00 0.39 C ATOM 140 O CYS A 9 -0.723 -9.412 2.318 1.00 0.49 O ATOM 141 CB CYS A 9 1.041 -6.756 2.314 1.00 0.40 C ATOM 142 SG CYS A 9 2.663 -5.980 2.368 1.00 0.66 S ATOM 0 H CYS A 9 0.836 -6.820 -0.327 1.00 0.41 H new ATOM 0 HA CYS A 9 1.651 -8.760 1.752 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.310 -6.023 1.973 1.00 0.40 H new ATOM 0 HB3 CYS A 9 0.754 -7.047 3.325 1.00 0.40 H new ATOM 0 HG CYS A 9 2.548 -4.764 2.813 1.00 0.66 H new ATOM 147 N GLY A 10 -1.301 -8.168 0.553 1.00 0.33 N ATOM 148 CA GLY A 10 -2.655 -8.690 0.541 1.00 0.39 C ATOM 149 C GLY A 10 -3.599 -7.896 1.427 1.00 0.32 C ATOM 150 O GLY A 10 -4.809 -8.117 1.402 1.00 0.53 O ATOM 0 H GLY A 10 -1.098 -7.478 -0.171 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -3.033 -8.685 -0.481 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.642 -9.729 0.871 1.00 0.39 H new ATOM 154 N ARG A 11 -3.049 -6.974 2.212 1.00 0.13 N ATOM 155 CA ARG A 11 -3.862 -6.123 3.067 1.00 0.18 C ATOM 156 C ARG A 11 -4.491 -4.997 2.263 1.00 0.20 C ATOM 157 O ARG A 11 -3.818 -4.360 1.454 1.00 0.22 O ATOM 158 CB ARG A 11 -3.024 -5.528 4.201 1.00 0.24 C ATOM 159 CG ARG A 11 -3.749 -4.433 4.970 1.00 0.42 C ATOM 160 CD ARG A 11 -2.943 -3.935 6.157 1.00 1.08 C ATOM 161 NE ARG A 11 -3.532 -2.734 6.752 1.00 1.64 N ATOM 162 CZ ARG A 11 -3.054 -2.128 7.839 1.00 2.46 C ATOM 163 NH1 ARG A 11 -2.016 -2.634 8.491 1.00 2.94 N ATOM 164 NH2 ARG A 11 -3.619 -1.011 8.274 1.00 3.19 N ATOM 0 H ARG A 11 -2.046 -6.799 2.272 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.650 -6.743 3.495 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.742 -6.323 4.892 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -2.100 -5.123 3.788 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -3.959 -3.599 4.300 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -4.710 -4.812 5.319 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -2.882 -4.721 6.910 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -1.923 -3.719 5.838 1.00 1.08 H new ATOM 0 HE ARG A 11 -4.359 -2.336 6.307 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -1.577 -3.494 8.162 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -1.657 -2.164 9.322 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -4.418 -0.617 7.777 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -3.255 -0.546 9.105 1.00 3.19 H new ATOM 178 N SER A 12 -5.763 -4.743 2.497 1.00 0.28 N ATOM 179 CA SER A 12 -6.467 -3.690 1.787 1.00 0.33 C ATOM 180 C SER A 12 -6.561 -2.427 2.643 1.00 0.28 C ATOM 181 O SER A 12 -7.178 -2.431 3.710 1.00 0.35 O ATOM 182 CB SER A 12 -7.863 -4.167 1.387 1.00 0.50 C ATOM 183 OG SER A 12 -7.789 -5.351 0.606 1.00 1.23 O ATOM 0 H SER A 12 -6.332 -5.251 3.174 1.00 0.28 H new ATOM 0 HA SER A 12 -5.905 -3.448 0.885 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.458 -4.353 2.281 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.371 -3.385 0.822 1.00 0.50 H new ATOM 0 HG SER A 12 -8.693 -5.639 0.363 1.00 1.23 H new ATOM 189 N PHE A 13 -5.933 -1.359 2.173 1.00 0.22 N ATOM 190 CA PHE A 13 -5.971 -0.071 2.849 1.00 0.21 C ATOM 191 C PHE A 13 -7.082 0.775 2.254 1.00 0.24 C ATOM 192 O PHE A 13 -7.160 0.938 1.039 1.00 0.36 O ATOM 193 CB PHE A 13 -4.630 0.654 2.696 1.00 0.24 C ATOM 194 CG PHE A 13 -3.427 -0.159 3.096 1.00 0.22 C ATOM 195 CD1 PHE A 13 -2.831 -1.028 2.195 1.00 0.37 C ATOM 196 CD2 PHE A 13 -2.880 -0.042 4.363 1.00 0.42 C ATOM 197 CE1 PHE A 13 -1.720 -1.762 2.551 1.00 0.38 C ATOM 198 CE2 PHE A 13 -1.763 -0.775 4.723 1.00 0.47 C ATOM 199 CZ PHE A 13 -1.183 -1.637 3.814 1.00 0.32 C ATOM 0 H PHE A 13 -5.384 -1.361 1.314 1.00 0.22 H new ATOM 0 HA PHE A 13 -6.159 -0.232 3.910 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.515 0.961 1.657 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.653 1.563 3.296 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.242 -1.131 1.202 1.00 0.37 H new ATOM 0 HD2 PHE A 13 -3.331 0.630 5.079 1.00 0.42 H new ATOM 0 HE1 PHE A 13 -1.269 -2.437 1.838 1.00 0.38 H new ATOM 0 HE2 PHE A 13 -1.345 -0.673 5.714 1.00 0.47 H new ATOM 0 HZ PHE A 13 -0.312 -2.211 4.092 1.00 0.32 H new ATOM 209 N SER A 14 -7.944 1.317 3.099 1.00 0.26 N ATOM 210 CA SER A 14 -9.061 2.119 2.623 1.00 0.31 C ATOM 211 C SER A 14 -8.612 3.558 2.388 1.00 0.24 C ATOM 212 O SER A 14 -9.423 4.480 2.292 1.00 0.32 O ATOM 213 CB SER A 14 -10.213 2.066 3.626 1.00 0.48 C ATOM 214 OG SER A 14 -11.420 2.538 3.051 1.00 1.51 O ATOM 0 H SER A 14 -7.893 1.218 4.113 1.00 0.26 H new ATOM 0 HA SER A 14 -9.413 1.711 1.676 1.00 0.31 H new ATOM 0 HB2 SER A 14 -10.349 1.042 3.973 1.00 0.48 H new ATOM 0 HB3 SER A 14 -9.965 2.668 4.500 1.00 0.48 H new ATOM 0 HG SER A 14 -11.254 3.389 2.595 1.00 1.51 H new ATOM 220 N ASP A 15 -7.306 3.738 2.296 1.00 0.20 N ATOM 221 CA ASP A 15 -6.731 5.042 2.022 1.00 0.28 C ATOM 222 C ASP A 15 -5.810 4.955 0.815 1.00 0.23 C ATOM 223 O ASP A 15 -4.688 4.461 0.912 1.00 0.26 O ATOM 224 CB ASP A 15 -5.966 5.585 3.235 1.00 0.44 C ATOM 225 CG ASP A 15 -5.740 4.546 4.314 1.00 1.18 C ATOM 226 OD1 ASP A 15 -4.948 3.611 4.095 1.00 1.92 O ATOM 227 OD2 ASP A 15 -6.357 4.666 5.394 1.00 1.50 O ATOM 0 H ASP A 15 -6.620 2.991 2.408 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.546 5.734 1.808 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -5.002 5.972 2.905 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -6.518 6.424 3.658 1.00 0.44 H new ATOM 232 N PRO A 16 -6.293 5.429 -0.345 1.00 0.28 N ATOM 233 CA PRO A 16 -5.563 5.356 -1.617 1.00 0.33 C ATOM 234 C PRO A 16 -4.183 5.990 -1.532 1.00 0.30 C ATOM 235 O PRO A 16 -3.223 5.487 -2.105 1.00 0.36 O ATOM 236 CB PRO A 16 -6.448 6.141 -2.599 1.00 0.47 C ATOM 237 CG PRO A 16 -7.402 6.906 -1.747 1.00 0.50 C ATOM 238 CD PRO A 16 -7.601 6.083 -0.509 1.00 0.38 C ATOM 0 HA PRO A 16 -5.388 4.323 -1.917 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -5.850 6.810 -3.218 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -6.977 5.469 -3.275 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -7.003 7.890 -1.501 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -8.347 7.065 -2.266 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.856 6.701 0.352 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.405 5.357 -0.630 1.00 0.38 H new ATOM 246 N THR A 17 -4.092 7.093 -0.807 1.00 0.30 N ATOM 247 CA THR A 17 -2.836 7.808 -0.663 1.00 0.36 C ATOM 248 C THR A 17 -1.895 7.071 0.287 1.00 0.29 C ATOM 249 O THR A 17 -0.679 7.035 0.074 1.00 0.29 O ATOM 250 CB THR A 17 -3.078 9.235 -0.138 1.00 0.51 C ATOM 251 OG1 THR A 17 -4.181 9.823 -0.844 1.00 1.12 O ATOM 252 CG2 THR A 17 -1.837 10.098 -0.319 1.00 1.12 C ATOM 0 H THR A 17 -4.876 7.513 -0.308 1.00 0.30 H new ATOM 0 HA THR A 17 -2.373 7.863 -1.648 1.00 0.36 H new ATOM 0 HB THR A 17 -3.306 9.179 0.926 1.00 0.51 H new ATOM 0 HG1 THR A 17 -4.337 10.731 -0.509 1.00 1.12 H new ATOM 0 HG21 THR A 17 -2.033 11.101 0.059 1.00 1.12 H new ATOM 0 HG22 THR A 17 -1.005 9.659 0.231 1.00 1.12 H new ATOM 0 HG23 THR A 17 -1.583 10.153 -1.378 1.00 1.12 H new ATOM 260 N SER A 18 -2.456 6.458 1.321 1.00 0.29 N ATOM 261 CA SER A 18 -1.647 5.789 2.321 1.00 0.30 C ATOM 262 C SER A 18 -1.154 4.458 1.796 1.00 0.26 C ATOM 263 O SER A 18 0.012 4.121 1.966 1.00 0.33 O ATOM 264 CB SER A 18 -2.426 5.606 3.625 1.00 0.40 C ATOM 265 OG SER A 18 -1.582 5.169 4.676 1.00 1.17 O ATOM 0 H SER A 18 -3.462 6.412 1.485 1.00 0.29 H new ATOM 0 HA SER A 18 -0.782 6.416 2.536 1.00 0.30 H new ATOM 0 HB2 SER A 18 -2.898 6.548 3.904 1.00 0.40 H new ATOM 0 HB3 SER A 18 -3.226 4.881 3.474 1.00 0.40 H new ATOM 0 HG SER A 18 -2.109 5.063 5.496 1.00 1.17 H new ATOM 271 N LYS A 19 -2.026 3.731 1.116 1.00 0.22 N ATOM 272 CA LYS A 19 -1.650 2.490 0.473 1.00 0.24 C ATOM 273 C LYS A 19 -0.622 2.765 -0.623 1.00 0.22 C ATOM 274 O LYS A 19 0.118 1.875 -1.048 1.00 0.27 O ATOM 275 CB LYS A 19 -2.913 1.800 -0.069 1.00 0.28 C ATOM 276 CG LYS A 19 -2.683 0.842 -1.226 1.00 0.36 C ATOM 277 CD LYS A 19 -2.831 1.546 -2.565 1.00 0.77 C ATOM 278 CE LYS A 19 -2.751 0.565 -3.718 1.00 0.87 C ATOM 279 NZ LYS A 19 -1.385 0.001 -3.889 1.00 1.21 N ATOM 0 H LYS A 19 -3.007 3.985 0.997 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.182 1.815 1.190 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.386 1.252 0.746 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.618 2.568 -0.389 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.686 0.409 -1.149 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -3.394 0.018 -1.165 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -3.785 2.071 -2.598 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -2.049 2.298 -2.671 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -3.458 -0.247 -3.550 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -3.053 1.065 -4.638 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -1.256 -0.303 -4.875 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -0.678 0.727 -3.655 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -1.265 -0.816 -3.256 1.00 1.21 H new ATOM 293 N MET A 20 -0.550 4.022 -1.034 1.00 0.21 N ATOM 294 CA MET A 20 0.309 4.415 -2.140 1.00 0.24 C ATOM 295 C MET A 20 1.719 4.652 -1.627 1.00 0.19 C ATOM 296 O MET A 20 2.682 4.058 -2.116 1.00 0.21 O ATOM 297 CB MET A 20 -0.252 5.672 -2.814 1.00 0.33 C ATOM 298 CG MET A 20 0.276 5.921 -4.217 1.00 0.74 C ATOM 299 SD MET A 20 2.000 6.447 -4.249 1.00 1.56 S ATOM 300 CE MET A 20 2.266 6.540 -6.014 1.00 1.69 C ATOM 0 H MET A 20 -1.078 4.789 -0.617 1.00 0.21 H new ATOM 0 HA MET A 20 0.341 3.618 -2.883 1.00 0.24 H new ATOM 0 HB2 MET A 20 -1.338 5.593 -2.857 1.00 0.33 H new ATOM 0 HB3 MET A 20 -0.020 6.537 -2.193 1.00 0.33 H new ATOM 0 HG2 MET A 20 0.171 5.009 -4.804 1.00 0.74 H new ATOM 0 HG3 MET A 20 -0.338 6.682 -4.699 1.00 0.74 H new ATOM 0 HE1 MET A 20 3.291 6.854 -6.211 1.00 1.69 H new ATOM 0 HE2 MET A 20 2.094 5.560 -6.460 1.00 1.69 H new ATOM 0 HE3 MET A 20 1.575 7.263 -6.448 1.00 1.69 H new ATOM 310 N ARG A 21 1.832 5.498 -0.616 1.00 0.20 N ATOM 311 CA ARG A 21 3.115 5.743 0.024 1.00 0.23 C ATOM 312 C ARG A 21 3.556 4.520 0.817 1.00 0.17 C ATOM 313 O ARG A 21 4.734 4.360 1.128 1.00 0.19 O ATOM 314 CB ARG A 21 3.042 6.963 0.933 1.00 0.37 C ATOM 315 CG ARG A 21 2.913 8.273 0.178 1.00 1.22 C ATOM 316 CD ARG A 21 2.874 9.451 1.130 1.00 1.67 C ATOM 317 NE ARG A 21 3.994 9.420 2.067 1.00 2.44 N ATOM 318 CZ ARG A 21 3.905 9.769 3.348 1.00 3.16 C ATOM 319 NH1 ARG A 21 2.754 10.221 3.845 1.00 3.33 N ATOM 320 NH2 ARG A 21 4.973 9.669 4.127 1.00 4.15 N ATOM 0 H ARG A 21 1.053 6.026 -0.221 1.00 0.20 H new ATOM 0 HA ARG A 21 3.852 5.939 -0.755 1.00 0.23 H new ATOM 0 HB2 ARG A 21 2.191 6.855 1.605 1.00 0.37 H new ATOM 0 HB3 ARG A 21 3.937 6.997 1.554 1.00 0.37 H new ATOM 0 HG2 ARG A 21 3.752 8.384 -0.509 1.00 1.22 H new ATOM 0 HG3 ARG A 21 2.006 8.260 -0.426 1.00 1.22 H new ATOM 0 HD2 ARG A 21 2.900 10.381 0.561 1.00 1.67 H new ATOM 0 HD3 ARG A 21 1.935 9.442 1.683 1.00 1.67 H new ATOM 0 HE ARG A 21 4.901 9.111 1.718 1.00 2.44 H new ATOM 0 HH11 ARG A 21 1.935 10.301 3.243 1.00 3.33 H new ATOM 0 HH12 ARG A 21 2.692 10.487 4.828 1.00 3.33 H new ATOM 0 HH21 ARG A 21 5.854 9.327 3.743 1.00 4.15 H new ATOM 0 HH22 ARG A 21 4.914 9.934 5.110 1.00 4.15 H new ATOM 334 N HIS A 22 2.599 3.667 1.150 1.00 0.17 N ATOM 335 CA HIS A 22 2.894 2.391 1.780 1.00 0.18 C ATOM 336 C HIS A 22 3.639 1.495 0.798 1.00 0.17 C ATOM 337 O HIS A 22 4.613 0.840 1.158 1.00 0.21 O ATOM 338 CB HIS A 22 1.597 1.726 2.258 1.00 0.25 C ATOM 339 CG HIS A 22 1.785 0.392 2.912 1.00 0.27 C ATOM 340 ND1 HIS A 22 2.011 0.213 4.261 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.759 -0.848 2.369 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.115 -1.102 4.490 1.00 0.43 C ATOM 343 NE2 HIS A 22 1.967 -1.794 3.370 1.00 0.36 N ATOM 0 H HIS A 22 1.606 3.838 0.993 1.00 0.17 H new ATOM 0 HA HIS A 22 3.530 2.554 2.650 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.099 2.394 2.961 1.00 0.25 H new ATOM 0 HB3 HIS A 22 0.929 1.607 1.405 1.00 0.25 H new ATOM 0 HD1 HIS A 22 2.086 0.952 4.960 1.00 0.40 H new ATOM 0 HD2 HIS A 22 1.602 -1.069 1.324 1.00 0.29 H new ATOM 0 HE1 HIS A 22 2.296 -1.541 5.460 1.00 0.43 H new ATOM 351 N LEU A 23 3.181 1.485 -0.453 1.00 0.20 N ATOM 352 CA LEU A 23 3.872 0.757 -1.515 1.00 0.26 C ATOM 353 C LEU A 23 5.248 1.365 -1.742 1.00 0.29 C ATOM 354 O LEU A 23 6.225 0.659 -1.991 1.00 0.40 O ATOM 355 CB LEU A 23 3.073 0.808 -2.821 1.00 0.33 C ATOM 356 CG LEU A 23 2.671 -0.550 -3.396 1.00 0.47 C ATOM 357 CD1 LEU A 23 1.606 -1.203 -2.532 1.00 1.28 C ATOM 358 CD2 LEU A 23 2.180 -0.393 -4.830 1.00 1.47 C ATOM 0 H LEU A 23 2.337 1.971 -0.755 1.00 0.20 H new ATOM 0 HA LEU A 23 3.973 -0.284 -1.208 1.00 0.26 H new ATOM 0 HB2 LEU A 23 2.170 1.394 -2.652 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.663 1.340 -3.568 1.00 0.33 H new ATOM 0 HG LEU A 23 3.548 -1.198 -3.401 1.00 0.47 H new ATOM 0 HD11 LEU A 23 1.333 -2.169 -2.958 1.00 1.28 H new ATOM 0 HD12 LEU A 23 1.994 -1.348 -1.524 1.00 1.28 H new ATOM 0 HD13 LEU A 23 0.725 -0.562 -2.493 1.00 1.28 H new ATOM 0 HD21 LEU A 23 1.897 -1.368 -5.227 1.00 1.47 H new ATOM 0 HD22 LEU A 23 1.316 0.271 -4.848 1.00 1.47 H new ATOM 0 HD23 LEU A 23 2.976 0.031 -5.443 1.00 1.47 H new ATOM 370 N GLU A 24 5.301 2.685 -1.650 1.00 0.28 N ATOM 371 CA GLU A 24 6.544 3.432 -1.785 1.00 0.39 C ATOM 372 C GLU A 24 7.556 3.024 -0.708 1.00 0.37 C ATOM 373 O GLU A 24 8.744 2.870 -0.984 1.00 0.45 O ATOM 374 CB GLU A 24 6.247 4.926 -1.665 1.00 0.54 C ATOM 375 CG GLU A 24 7.447 5.816 -1.917 1.00 1.05 C ATOM 376 CD GLU A 24 7.271 7.202 -1.339 1.00 1.60 C ATOM 377 OE1 GLU A 24 6.132 7.699 -1.300 1.00 2.46 O ATOM 378 OE2 GLU A 24 8.279 7.793 -0.895 1.00 1.84 O ATOM 0 H GLU A 24 4.483 3.270 -1.479 1.00 0.28 H new ATOM 0 HA GLU A 24 6.977 3.210 -2.760 1.00 0.39 H new ATOM 0 HB2 GLU A 24 5.459 5.187 -2.372 1.00 0.54 H new ATOM 0 HB3 GLU A 24 5.860 5.130 -0.667 1.00 0.54 H new ATOM 0 HG2 GLU A 24 8.335 5.355 -1.484 1.00 1.05 H new ATOM 0 HG3 GLU A 24 7.619 5.893 -2.991 1.00 1.05 H new ATOM 385 N THR A 25 7.070 2.840 0.513 1.00 0.40 N ATOM 386 CA THR A 25 7.937 2.563 1.654 1.00 0.49 C ATOM 387 C THR A 25 8.286 1.082 1.778 1.00 0.46 C ATOM 388 O THR A 25 9.012 0.683 2.688 1.00 0.67 O ATOM 389 CB THR A 25 7.311 3.070 2.968 1.00 0.70 C ATOM 390 OG1 THR A 25 5.901 2.815 2.978 1.00 1.15 O ATOM 391 CG2 THR A 25 7.561 4.561 3.146 1.00 1.30 C ATOM 0 H THR A 25 6.076 2.878 0.740 1.00 0.40 H new ATOM 0 HA THR A 25 8.865 3.106 1.471 1.00 0.49 H new ATOM 0 HB THR A 25 7.780 2.535 3.794 1.00 0.70 H new ATOM 0 HG1 THR A 25 5.430 3.566 2.561 1.00 1.15 H new ATOM 0 HG21 THR A 25 7.110 4.897 4.080 1.00 1.30 H new ATOM 0 HG22 THR A 25 8.634 4.749 3.173 1.00 1.30 H new ATOM 0 HG23 THR A 25 7.118 5.106 2.313 1.00 1.30 H new ATOM 399 N HIS A 26 7.783 0.261 0.861 1.00 0.43 N ATOM 400 CA HIS A 26 8.170 -1.147 0.821 1.00 0.55 C ATOM 401 C HIS A 26 9.479 -1.319 0.057 1.00 0.73 C ATOM 402 O HIS A 26 9.858 -2.432 -0.311 1.00 0.98 O ATOM 403 CB HIS A 26 7.077 -2.025 0.204 1.00 0.96 C ATOM 404 CG HIS A 26 6.054 -2.504 1.190 1.00 0.62 C ATOM 405 ND1 HIS A 26 6.324 -3.389 2.218 1.00 0.70 N ATOM 406 CD2 HIS A 26 4.732 -2.207 1.301 1.00 0.56 C ATOM 407 CE1 HIS A 26 5.183 -3.589 2.894 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.210 -2.898 2.388 1.00 0.59 N ATOM 0 H HIS A 26 7.114 0.541 0.143 1.00 0.43 H new ATOM 0 HA HIS A 26 8.311 -1.474 1.851 1.00 0.55 H new ATOM 0 HB2 HIS A 26 6.574 -1.463 -0.583 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.543 -2.889 -0.270 1.00 0.96 H new ATOM 0 HD2 HIS A 26 4.179 -1.544 0.652 1.00 0.56 H new ATOM 0 HE1 HIS A 26 5.087 -4.241 3.749 1.00 0.57 H new ATOM 0 HE2 HIS A 26 3.247 -2.867 2.723 1.00 0.59 H new