USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 207 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 5 CYS SG : rot -159:sc= -1.16 USER MOD Set 1.2: A 10 CYS SG : rot 175:sc= 0.574 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -3.18 K(o=-3.6,f=-4.5!) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.163 K(o=-3.6,f=-4.5) USER MOD Set 2.1: A 21 GLN : amide:sc= -1.21 K(o=-1.2,f=-2.9!) USER MOD Set 2.2: A 24 LYS NZ :NH3+ 150:sc= 0.00136 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -86:sc= 0.763 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 165:sc= -0.0386 (180deg=-0.298) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00226 USER MOD Single : A 17 SER OG : rot 180:sc= 0.00756 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 -11.867 2.059 1.380 1.00 0.46 N ATOM 28 CA PRO A 2 -11.960 1.012 2.405 1.00 0.34 C ATOM 29 C PRO A 2 -10.638 0.824 3.137 1.00 0.26 C ATOM 30 O PRO A 2 -10.600 0.685 4.359 1.00 0.36 O ATOM 31 CB PRO A 2 -12.321 -0.252 1.611 1.00 0.51 C ATOM 32 CG PRO A 2 -12.853 0.251 0.313 1.00 0.64 C ATOM 33 CD PRO A 2 -12.098 1.517 0.033 1.00 0.62 C ATOM 0 HA PRO A 2 -12.691 1.257 3.176 1.00 0.34 H new ATOM 0 HB2 PRO A 2 -11.448 -0.887 1.461 1.00 0.51 H new ATOM 0 HB3 PRO A 2 -13.064 -0.851 2.137 1.00 0.51 H new ATOM 0 HG2 PRO A 2 -12.703 -0.479 -0.482 1.00 0.64 H new ATOM 0 HG3 PRO A 2 -13.925 0.439 0.375 1.00 0.64 H new ATOM 0 HD2 PRO A 2 -11.162 1.323 -0.492 1.00 0.62 H new ATOM 0 HD3 PRO A 2 -12.674 2.204 -0.587 1.00 0.62 H new ATOM 41 N PHE A 3 -9.558 0.817 2.373 1.00 0.17 N ATOM 42 CA PHE A 3 -8.215 0.740 2.923 1.00 0.16 C ATOM 43 C PHE A 3 -7.335 1.745 2.201 1.00 0.18 C ATOM 44 O PHE A 3 -7.561 2.033 1.024 1.00 0.22 O ATOM 45 CB PHE A 3 -7.656 -0.679 2.774 1.00 0.16 C ATOM 46 CG PHE A 3 -8.491 -1.716 3.470 1.00 0.19 C ATOM 47 CD1 PHE A 3 -9.468 -2.413 2.781 1.00 0.20 C ATOM 48 CD2 PHE A 3 -8.310 -1.980 4.817 1.00 0.27 C ATOM 49 CE1 PHE A 3 -10.251 -3.354 3.421 1.00 0.27 C ATOM 50 CE2 PHE A 3 -9.088 -2.921 5.463 1.00 0.34 C ATOM 51 CZ PHE A 3 -10.061 -3.608 4.764 1.00 0.33 C ATOM 0 H PHE A 3 -9.588 0.865 1.355 1.00 0.17 H new ATOM 0 HA PHE A 3 -8.238 0.976 3.987 1.00 0.16 H new ATOM 0 HB2 PHE A 3 -7.587 -0.927 1.715 1.00 0.16 H new ATOM 0 HB3 PHE A 3 -6.643 -0.708 3.174 1.00 0.16 H new ATOM 0 HD1 PHE A 3 -9.620 -2.219 1.730 1.00 0.20 H new ATOM 0 HD2 PHE A 3 -7.552 -1.444 5.369 1.00 0.27 H new ATOM 0 HE1 PHE A 3 -11.011 -3.890 2.871 1.00 0.27 H new ATOM 0 HE2 PHE A 3 -8.936 -3.119 6.514 1.00 0.34 H new ATOM 0 HZ PHE A 3 -10.672 -4.343 5.267 1.00 0.33 H new ATOM 80 N CYS A 5 -3.182 3.265 1.759 1.00 0.30 N ATOM 81 CA CYS A 5 -1.750 3.216 2.001 1.00 0.37 C ATOM 82 C CYS A 5 -1.302 4.401 2.849 1.00 0.50 C ATOM 83 O CYS A 5 -0.516 4.248 3.783 1.00 1.46 O ATOM 84 CB CYS A 5 -0.992 3.195 0.672 1.00 0.41 C ATOM 85 SG CYS A 5 0.645 3.941 0.752 1.00 0.53 S ATOM 0 HA CYS A 5 -1.525 2.302 2.550 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -0.894 2.162 0.338 1.00 0.41 H new ATOM 0 HB3 CYS A 5 -1.583 3.719 -0.080 1.00 0.41 H new ATOM 0 HG CYS A 5 1.028 4.277 -0.444 1.00 0.53 H new ATOM 90 N THR A 6 -1.803 5.585 2.492 1.00 0.57 N ATOM 91 CA THR A 6 -1.590 6.813 3.263 1.00 0.58 C ATOM 92 C THR A 6 -0.121 7.277 3.253 1.00 0.51 C ATOM 93 O THR A 6 0.197 8.357 3.752 1.00 0.63 O ATOM 94 CB THR A 6 -2.076 6.635 4.720 1.00 0.71 C ATOM 95 OG1 THR A 6 -3.298 5.879 4.731 1.00 1.08 O ATOM 96 CG2 THR A 6 -2.323 7.979 5.389 1.00 0.85 C ATOM 0 H THR A 6 -2.371 5.720 1.656 1.00 0.57 H new ATOM 0 HA THR A 6 -2.179 7.590 2.775 1.00 0.58 H new ATOM 0 HB THR A 6 -1.297 6.108 5.272 1.00 0.71 H new ATOM 0 HG1 THR A 6 -3.604 5.765 5.655 1.00 1.08 H new ATOM 0 HG21 THR A 6 -2.664 7.819 6.412 1.00 0.85 H new ATOM 0 HG22 THR A 6 -1.398 8.555 5.401 1.00 0.85 H new ATOM 0 HG23 THR A 6 -3.085 8.527 4.834 1.00 0.85 H new ATOM 104 N TRP A 7 0.764 6.475 2.668 1.00 0.39 N ATOM 105 CA TRP A 7 2.181 6.809 2.604 1.00 0.32 C ATOM 106 C TRP A 7 2.376 8.063 1.761 1.00 0.26 C ATOM 107 O TRP A 7 1.745 8.214 0.708 1.00 0.25 O ATOM 108 CB TRP A 7 2.963 5.645 1.993 1.00 0.27 C ATOM 109 CG TRP A 7 4.431 5.664 2.281 1.00 0.31 C ATOM 110 CD1 TRP A 7 5.348 6.560 1.827 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.153 4.713 3.068 1.00 0.42 C ATOM 112 NE1 TRP A 7 6.597 6.239 2.298 1.00 0.43 N ATOM 113 CE2 TRP A 7 6.504 5.104 3.061 1.00 0.47 C ATOM 114 CE3 TRP A 7 4.786 3.574 3.785 1.00 0.54 C ATOM 115 CZ2 TRP A 7 7.489 4.391 3.738 1.00 0.60 C ATOM 116 CZ3 TRP A 7 5.762 2.866 4.456 1.00 0.67 C ATOM 117 CH2 TRP A 7 7.099 3.277 4.430 1.00 0.69 C ATOM 0 H TRP A 7 0.522 5.586 2.230 1.00 0.39 H new ATOM 0 HA TRP A 7 2.551 6.994 3.612 1.00 0.32 H new ATOM 0 HB2 TRP A 7 2.545 4.709 2.364 1.00 0.27 H new ATOM 0 HB3 TRP A 7 2.817 5.653 0.913 1.00 0.27 H new ATOM 0 HD1 TRP A 7 5.126 7.402 1.188 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.454 6.760 2.111 1.00 0.43 H new ATOM 0 HE3 TRP A 7 3.756 3.252 3.814 1.00 0.54 H new ATOM 0 HZ2 TRP A 7 8.522 4.705 3.718 1.00 0.60 H new ATOM 0 HZ3 TRP A 7 5.489 1.980 5.010 1.00 0.67 H new ATOM 0 HH2 TRP A 7 7.839 2.703 4.968 1.00 0.69 H new ATOM 128 N SER A 8 3.239 8.951 2.235 1.00 0.31 N ATOM 129 CA SER A 8 3.512 10.206 1.554 1.00 0.32 C ATOM 130 C SER A 8 4.026 9.959 0.138 1.00 0.24 C ATOM 131 O SER A 8 4.787 9.015 -0.099 1.00 0.25 O ATOM 132 CB SER A 8 4.529 11.022 2.353 1.00 0.44 C ATOM 133 OG SER A 8 4.677 12.330 1.825 1.00 1.21 O ATOM 0 H SER A 8 3.767 8.821 3.098 1.00 0.31 H new ATOM 0 HA SER A 8 2.581 10.768 1.482 1.00 0.32 H new ATOM 0 HB2 SER A 8 4.211 11.083 3.394 1.00 0.44 H new ATOM 0 HB3 SER A 8 5.493 10.513 2.343 1.00 0.44 H new ATOM 0 HG SER A 8 5.342 12.319 1.105 1.00 1.21 H new ATOM 139 N TYR A 9 3.596 10.816 -0.789 1.00 0.28 N ATOM 140 CA TYR A 9 3.962 10.718 -2.203 1.00 0.33 C ATOM 141 C TYR A 9 3.415 9.441 -2.824 1.00 0.32 C ATOM 142 O TYR A 9 3.927 8.956 -3.834 1.00 0.58 O ATOM 143 CB TYR A 9 5.482 10.799 -2.384 1.00 0.40 C ATOM 144 CG TYR A 9 6.073 12.083 -1.854 1.00 0.89 C ATOM 145 CD1 TYR A 9 6.796 12.098 -0.669 1.00 1.47 C ATOM 146 CD2 TYR A 9 5.921 13.279 -2.545 1.00 1.03 C ATOM 147 CE1 TYR A 9 7.354 13.265 -0.190 1.00 2.14 C ATOM 148 CE2 TYR A 9 6.473 14.450 -2.071 1.00 1.69 C ATOM 149 CZ TYR A 9 7.128 14.454 -0.866 1.00 2.23 C ATOM 150 OH TYR A 9 7.758 15.600 -0.422 1.00 2.92 O ATOM 0 H TYR A 9 2.981 11.602 -0.579 1.00 0.28 H new ATOM 0 HA TYR A 9 3.512 11.565 -2.721 1.00 0.33 H new ATOM 0 HB2 TYR A 9 5.948 9.955 -1.876 1.00 0.40 H new ATOM 0 HB3 TYR A 9 5.721 10.706 -3.443 1.00 0.40 H new ATOM 0 HD1 TYR A 9 6.924 11.181 -0.113 1.00 1.47 H new ATOM 0 HD2 TYR A 9 5.361 13.291 -3.469 1.00 1.03 H new ATOM 0 HE1 TYR A 9 7.961 13.253 0.703 1.00 2.14 H new ATOM 0 HE2 TYR A 9 6.390 15.360 -2.646 1.00 1.69 H new ATOM 0 HH TYR A 9 7.505 16.355 -0.994 1.00 2.92 H new ATOM 160 N CYS A 10 2.369 8.900 -2.216 1.00 0.23 N ATOM 161 CA CYS A 10 1.722 7.712 -2.735 1.00 0.21 C ATOM 162 C CYS A 10 0.203 7.814 -2.571 1.00 0.16 C ATOM 163 O CYS A 10 -0.520 8.013 -3.551 1.00 0.21 O ATOM 164 CB CYS A 10 2.269 6.482 -2.016 1.00 0.27 C ATOM 165 SG CYS A 10 1.727 4.906 -2.703 1.00 0.27 S ATOM 0 H CYS A 10 1.952 9.269 -1.361 1.00 0.23 H new ATOM 0 HA CYS A 10 1.935 7.620 -3.800 1.00 0.21 H new ATOM 0 HB2 CYS A 10 3.358 6.518 -2.040 1.00 0.27 H new ATOM 0 HB3 CYS A 10 1.972 6.528 -0.968 1.00 0.27 H new ATOM 0 HG CYS A 10 2.329 3.933 -2.085 1.00 0.27 H new ATOM 170 N GLY A 11 -0.270 7.703 -1.329 1.00 0.18 N ATOM 171 CA GLY A 11 -1.696 7.804 -1.046 1.00 0.24 C ATOM 172 C GLY A 11 -2.550 6.896 -1.915 1.00 0.24 C ATOM 173 O GLY A 11 -3.551 7.334 -2.480 1.00 0.34 O ATOM 0 H GLY A 11 0.314 7.544 -0.508 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -1.869 7.559 0.002 1.00 0.24 H new ATOM 0 HA3 GLY A 11 -2.015 8.836 -1.189 1.00 0.24 H new ATOM 177 N LYS A 12 -2.153 5.636 -2.033 1.00 0.19 N ATOM 178 CA LYS A 12 -2.886 4.680 -2.852 1.00 0.20 C ATOM 179 C LYS A 12 -4.017 4.039 -2.049 1.00 0.21 C ATOM 180 O LYS A 12 -3.852 3.733 -0.866 1.00 0.25 O ATOM 181 CB LYS A 12 -1.931 3.611 -3.392 1.00 0.18 C ATOM 182 CG LYS A 12 -2.562 2.688 -4.420 1.00 0.22 C ATOM 183 CD LYS A 12 -1.519 1.819 -5.103 1.00 0.29 C ATOM 184 CE LYS A 12 -2.140 0.934 -6.174 1.00 0.65 C ATOM 185 NZ LYS A 12 -2.784 1.732 -7.249 1.00 1.58 N1+ ATOM 0 H LYS A 12 -1.328 5.252 -1.572 1.00 0.19 H new ATOM 0 HA LYS A 12 -3.329 5.209 -3.696 1.00 0.20 H new ATOM 0 HB2 LYS A 12 -1.067 4.102 -3.840 1.00 0.18 H new ATOM 0 HB3 LYS A 12 -1.561 3.013 -2.559 1.00 0.18 H new ATOM 0 HG2 LYS A 12 -3.304 2.054 -3.934 1.00 0.22 H new ATOM 0 HG3 LYS A 12 -3.089 3.281 -5.168 1.00 0.22 H new ATOM 0 HD2 LYS A 12 -0.755 2.453 -5.552 1.00 0.29 H new ATOM 0 HD3 LYS A 12 -1.020 1.196 -4.360 1.00 0.29 H new ATOM 0 HE2 LYS A 12 -1.371 0.295 -6.608 1.00 0.65 H new ATOM 0 HE3 LYS A 12 -2.880 0.277 -5.717 1.00 0.65 H new ATOM 0 HZ1 LYS A 12 -2.967 1.122 -8.072 1.00 1.58 H new ATOM 0 HZ2 LYS A 12 -3.683 2.123 -6.900 1.00 1.58 H new ATOM 0 HZ3 LYS A 12 -2.154 2.510 -7.529 1.00 1.58 H new ATOM 199 N ARG A 13 -5.163 3.857 -2.692 1.00 0.23 N ATOM 200 CA ARG A 13 -6.338 3.285 -2.037 1.00 0.24 C ATOM 201 C ARG A 13 -6.500 1.810 -2.401 1.00 0.17 C ATOM 202 O ARG A 13 -6.061 1.372 -3.469 1.00 0.20 O ATOM 203 CB ARG A 13 -7.595 4.058 -2.449 1.00 0.36 C ATOM 204 CG ARG A 13 -7.992 3.837 -3.900 1.00 1.04 C ATOM 205 CD ARG A 13 -9.152 4.724 -4.313 1.00 1.28 C ATOM 206 NE ARG A 13 -9.568 4.459 -5.690 1.00 1.98 N ATOM 207 CZ ARG A 13 -10.798 4.680 -6.156 1.00 2.53 C ATOM 208 NH1 ARG A 13 -11.738 5.175 -5.357 1.00 2.60 N1+ ATOM 209 NH2 ARG A 13 -11.087 4.403 -7.424 1.00 3.50 N ATOM 0 H ARG A 13 -5.307 4.098 -3.673 1.00 0.23 H new ATOM 0 HA ARG A 13 -6.200 3.364 -0.959 1.00 0.24 H new ATOM 0 HB2 ARG A 13 -8.422 3.761 -1.805 1.00 0.36 H new ATOM 0 HB3 ARG A 13 -7.428 5.122 -2.284 1.00 0.36 H new ATOM 0 HG2 ARG A 13 -7.136 4.036 -4.545 1.00 1.04 H new ATOM 0 HG3 ARG A 13 -8.265 2.792 -4.046 1.00 1.04 H new ATOM 0 HD2 ARG A 13 -9.994 4.560 -3.640 1.00 1.28 H new ATOM 0 HD3 ARG A 13 -8.864 5.771 -4.214 1.00 1.28 H new ATOM 0 HE ARG A 13 -8.874 4.081 -6.335 1.00 1.98 H new ATOM 0 HH11 ARG A 13 -11.520 5.387 -4.383 1.00 2.60 H new ATOM 0 HH12 ARG A 13 -12.677 5.343 -5.717 1.00 2.60 H new ATOM 0 HH21 ARG A 13 -10.368 4.022 -8.039 1.00 3.50 H new ATOM 0 HH22 ARG A 13 -12.027 4.572 -7.781 1.00 3.50 H new ATOM 223 N PHE A 14 -7.123 1.051 -1.506 1.00 0.14 N ATOM 224 CA PHE A 14 -7.371 -0.370 -1.727 1.00 0.12 C ATOM 225 C PHE A 14 -8.754 -0.750 -1.231 1.00 0.13 C ATOM 226 O PHE A 14 -9.314 -0.095 -0.349 1.00 0.20 O ATOM 227 CB PHE A 14 -6.320 -1.216 -1.009 1.00 0.15 C ATOM 228 CG PHE A 14 -4.931 -0.904 -1.450 1.00 0.16 C ATOM 229 CD1 PHE A 14 -4.147 -0.032 -0.721 1.00 0.17 C ATOM 230 CD2 PHE A 14 -4.420 -1.465 -2.603 1.00 0.21 C ATOM 231 CE1 PHE A 14 -2.874 0.273 -1.135 1.00 0.19 C ATOM 232 CE2 PHE A 14 -3.145 -1.164 -3.021 1.00 0.25 C ATOM 233 CZ PHE A 14 -2.374 -0.294 -2.286 1.00 0.22 C ATOM 0 H PHE A 14 -7.469 1.400 -0.612 1.00 0.14 H new ATOM 0 HA PHE A 14 -7.310 -0.562 -2.798 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -6.401 -1.053 0.066 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -6.525 -2.271 -1.188 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.538 0.414 0.182 1.00 0.17 H new ATOM 0 HD2 PHE A 14 -5.027 -2.146 -3.182 1.00 0.21 H new ATOM 0 HE1 PHE A 14 -2.266 0.956 -0.560 1.00 0.19 H new ATOM 0 HE2 PHE A 14 -2.751 -1.609 -3.923 1.00 0.25 H new ATOM 0 HZ PHE A 14 -1.373 -0.055 -2.613 1.00 0.22 H new ATOM 243 N THR A 15 -9.300 -1.808 -1.806 1.00 0.15 N ATOM 244 CA THR A 15 -10.609 -2.294 -1.424 1.00 0.16 C ATOM 245 C THR A 15 -10.498 -3.502 -0.507 1.00 0.15 C ATOM 246 O THR A 15 -11.467 -3.897 0.138 1.00 0.24 O ATOM 247 CB THR A 15 -11.439 -2.663 -2.665 1.00 0.30 C ATOM 248 OG1 THR A 15 -10.655 -3.471 -3.557 1.00 1.39 O ATOM 249 CG2 THR A 15 -11.904 -1.411 -3.389 1.00 1.29 C ATOM 0 H THR A 15 -8.850 -2.349 -2.545 1.00 0.15 H new ATOM 0 HA THR A 15 -11.112 -1.491 -0.886 1.00 0.16 H new ATOM 0 HB THR A 15 -12.314 -3.226 -2.339 1.00 0.30 H new ATOM 0 HG1 THR A 15 -11.191 -3.703 -4.344 1.00 1.39 H new ATOM 0 HG21 THR A 15 -12.490 -1.693 -4.264 1.00 1.29 H new ATOM 0 HG22 THR A 15 -12.519 -0.810 -2.719 1.00 1.29 H new ATOM 0 HG23 THR A 15 -11.037 -0.830 -3.704 1.00 1.29 H new ATOM 257 N ARG A 16 -9.310 -4.086 -0.451 1.00 0.17 N ATOM 258 CA ARG A 16 -9.074 -5.237 0.405 1.00 0.27 C ATOM 259 C ARG A 16 -7.752 -5.077 1.155 1.00 0.21 C ATOM 260 O ARG A 16 -6.767 -4.559 0.617 1.00 0.21 O ATOM 261 CB ARG A 16 -9.081 -6.527 -0.423 1.00 0.45 C ATOM 262 CG ARG A 16 -7.927 -6.645 -1.401 1.00 0.85 C ATOM 263 CD ARG A 16 -7.889 -8.012 -2.064 1.00 0.79 C ATOM 264 NE ARG A 16 -7.805 -9.091 -1.080 1.00 1.28 N ATOM 265 CZ ARG A 16 -7.445 -10.336 -1.373 1.00 1.66 C ATOM 266 NH1 ARG A 16 -7.109 -10.660 -2.616 1.00 1.39 N1+ ATOM 267 NH2 ARG A 16 -7.414 -11.258 -0.418 1.00 2.76 N ATOM 0 H ARG A 16 -8.497 -3.782 -0.987 1.00 0.17 H new ATOM 0 HA ARG A 16 -9.877 -5.300 1.139 1.00 0.27 H new ATOM 0 HB2 ARG A 16 -9.057 -7.380 0.255 1.00 0.45 H new ATOM 0 HB3 ARG A 16 -10.019 -6.585 -0.976 1.00 0.45 H new ATOM 0 HG2 ARG A 16 -8.017 -5.873 -2.165 1.00 0.85 H new ATOM 0 HG3 ARG A 16 -6.987 -6.468 -0.878 1.00 0.85 H new ATOM 0 HD2 ARG A 16 -8.783 -8.145 -2.674 1.00 0.79 H new ATOM 0 HD3 ARG A 16 -7.033 -8.066 -2.737 1.00 0.79 H new ATOM 0 HE ARG A 16 -8.037 -8.875 -0.111 1.00 1.28 H new ATOM 0 HH11 ARG A 16 -7.127 -9.952 -3.350 1.00 1.39 H new ATOM 0 HH12 ARG A 16 -6.833 -11.617 -2.837 1.00 1.39 H new ATOM 0 HH21 ARG A 16 -7.666 -11.010 0.539 1.00 2.76 H new ATOM 0 HH22 ARG A 16 -7.138 -12.214 -0.641 1.00 2.76 H new ATOM 281 N SER A 17 -7.748 -5.527 2.407 1.00 0.26 N ATOM 282 CA SER A 17 -6.633 -5.295 3.318 1.00 0.28 C ATOM 283 C SER A 17 -5.388 -6.068 2.906 1.00 0.23 C ATOM 284 O SER A 17 -4.269 -5.612 3.137 1.00 0.21 O ATOM 285 CB SER A 17 -7.042 -5.671 4.741 1.00 0.40 C ATOM 286 OG SER A 17 -7.620 -6.965 4.778 1.00 1.27 O ATOM 0 H SER A 17 -8.515 -6.061 2.816 1.00 0.26 H new ATOM 0 HA SER A 17 -6.384 -4.235 3.276 1.00 0.28 H new ATOM 0 HB2 SER A 17 -6.170 -5.639 5.394 1.00 0.40 H new ATOM 0 HB3 SER A 17 -7.754 -4.940 5.124 1.00 0.40 H new ATOM 0 HG SER A 17 -7.872 -7.184 5.699 1.00 1.27 H new ATOM 292 N ASP A 18 -5.581 -7.231 2.292 1.00 0.25 N ATOM 293 CA ASP A 18 -4.457 -8.041 1.829 1.00 0.22 C ATOM 294 C ASP A 18 -3.687 -7.306 0.747 1.00 0.17 C ATOM 295 O ASP A 18 -2.463 -7.392 0.673 1.00 0.16 O ATOM 296 CB ASP A 18 -4.928 -9.396 1.296 1.00 0.29 C ATOM 297 CG ASP A 18 -5.327 -10.355 2.398 1.00 1.32 C ATOM 298 OD1 ASP A 18 -6.505 -10.348 2.807 1.00 2.08 O ATOM 299 OD2 ASP A 18 -4.465 -11.129 2.857 1.00 1.92 O1- ATOM 0 H ASP A 18 -6.499 -7.633 2.104 1.00 0.25 H new ATOM 0 HA ASP A 18 -3.803 -8.217 2.683 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -5.776 -9.244 0.629 1.00 0.29 H new ATOM 0 HB3 ASP A 18 -4.132 -9.844 0.702 1.00 0.29 H new ATOM 304 N GLU A 19 -4.413 -6.561 -0.075 1.00 0.17 N ATOM 305 CA GLU A 19 -3.802 -5.800 -1.151 1.00 0.17 C ATOM 306 C GLU A 19 -2.950 -4.686 -0.564 1.00 0.12 C ATOM 307 O GLU A 19 -1.830 -4.438 -1.016 1.00 0.14 O ATOM 308 CB GLU A 19 -4.875 -5.213 -2.063 1.00 0.26 C ATOM 309 CG GLU A 19 -4.388 -4.935 -3.467 1.00 0.35 C ATOM 310 CD GLU A 19 -4.041 -6.208 -4.207 1.00 1.04 C ATOM 311 OE1 GLU A 19 -4.919 -6.739 -4.919 1.00 1.02 O ATOM 312 OE2 GLU A 19 -2.895 -6.689 -4.069 1.00 1.74 O1- ATOM 0 H GLU A 19 -5.427 -6.469 -0.015 1.00 0.17 H new ATOM 0 HA GLU A 19 -3.172 -6.464 -1.743 1.00 0.17 H new ATOM 0 HB2 GLU A 19 -5.718 -5.902 -2.109 1.00 0.26 H new ATOM 0 HB3 GLU A 19 -5.245 -4.286 -1.625 1.00 0.26 H new ATOM 0 HG2 GLU A 19 -5.157 -4.394 -4.017 1.00 0.35 H new ATOM 0 HG3 GLU A 19 -3.511 -4.289 -3.426 1.00 0.35 H new ATOM 319 N LEU A 20 -3.492 -4.032 0.458 1.00 0.12 N ATOM 320 CA LEU A 20 -2.771 -2.999 1.181 1.00 0.13 C ATOM 321 C LEU A 20 -1.520 -3.577 1.837 1.00 0.13 C ATOM 322 O LEU A 20 -0.455 -2.973 1.784 1.00 0.16 O ATOM 323 CB LEU A 20 -3.678 -2.359 2.236 1.00 0.16 C ATOM 324 CG LEU A 20 -2.974 -1.416 3.212 1.00 0.20 C ATOM 325 CD1 LEU A 20 -2.354 -0.244 2.472 1.00 0.23 C ATOM 326 CD2 LEU A 20 -3.947 -0.922 4.267 1.00 0.26 C ATOM 0 H LEU A 20 -4.436 -4.204 0.804 1.00 0.12 H new ATOM 0 HA LEU A 20 -2.464 -2.231 0.471 1.00 0.13 H new ATOM 0 HB2 LEU A 20 -4.467 -1.806 1.727 1.00 0.16 H new ATOM 0 HB3 LEU A 20 -4.161 -3.152 2.806 1.00 0.16 H new ATOM 0 HG LEU A 20 -2.176 -1.969 3.708 1.00 0.20 H new ATOM 0 HD11 LEU A 20 -1.858 0.415 3.185 1.00 0.23 H new ATOM 0 HD12 LEU A 20 -1.625 -0.614 1.751 1.00 0.23 H new ATOM 0 HD13 LEU A 20 -3.134 0.309 1.948 1.00 0.23 H new ATOM 0 HD21 LEU A 20 -3.430 -0.252 4.954 1.00 0.26 H new ATOM 0 HD22 LEU A 20 -4.765 -0.387 3.785 1.00 0.26 H new ATOM 0 HD23 LEU A 20 -4.346 -1.772 4.821 1.00 0.26 H new ATOM 338 N GLN A 21 -1.653 -4.752 2.440 1.00 0.14 N ATOM 339 CA GLN A 21 -0.520 -5.409 3.087 1.00 0.18 C ATOM 340 C GLN A 21 0.600 -5.685 2.090 1.00 0.13 C ATOM 341 O GLN A 21 1.768 -5.397 2.362 1.00 0.14 O ATOM 342 CB GLN A 21 -0.958 -6.712 3.756 1.00 0.26 C ATOM 343 CG GLN A 21 -1.787 -6.500 5.011 1.00 1.03 C ATOM 344 CD GLN A 21 -1.066 -5.656 6.042 1.00 1.68 C ATOM 345 OE1 GLN A 21 -1.196 -4.434 6.064 1.00 2.43 O ATOM 346 NE2 GLN A 21 -0.291 -6.301 6.895 1.00 2.23 N ATOM 0 H GLN A 21 -2.530 -5.269 2.495 1.00 0.14 H new ATOM 0 HA GLN A 21 -0.140 -4.732 3.852 1.00 0.18 H new ATOM 0 HB2 GLN A 21 -1.536 -7.301 3.043 1.00 0.26 H new ATOM 0 HB3 GLN A 21 -0.073 -7.297 4.009 1.00 0.26 H new ATOM 0 HG2 GLN A 21 -2.728 -6.019 4.745 1.00 1.03 H new ATOM 0 HG3 GLN A 21 -2.036 -7.468 5.447 1.00 1.03 H new ATOM 0 HE21 GLN A 21 -0.210 -7.316 6.843 1.00 2.23 H new ATOM 0 HE22 GLN A 21 0.227 -5.784 7.605 1.00 2.23 H new ATOM 355 N ARG A 22 0.237 -6.234 0.935 1.00 0.13 N ATOM 356 CA ARG A 22 1.202 -6.493 -0.130 1.00 0.15 C ATOM 357 C ARG A 22 1.888 -5.196 -0.527 1.00 0.13 C ATOM 358 O ARG A 22 3.108 -5.140 -0.702 1.00 0.17 O ATOM 359 CB ARG A 22 0.502 -7.084 -1.356 1.00 0.25 C ATOM 360 CG ARG A 22 -0.186 -8.411 -1.106 1.00 1.01 C ATOM 361 CD ARG A 22 -1.051 -8.798 -2.291 1.00 1.50 C ATOM 362 NE ARG A 22 -1.773 -10.050 -2.072 1.00 2.22 N ATOM 363 CZ ARG A 22 -2.912 -10.366 -2.686 1.00 3.08 C ATOM 364 NH1 ARG A 22 -3.490 -9.497 -3.511 1.00 3.46 N1+ ATOM 365 NH2 ARG A 22 -3.480 -11.546 -2.467 1.00 3.93 N ATOM 0 H ARG A 22 -0.720 -6.509 0.712 1.00 0.13 H new ATOM 0 HA ARG A 22 1.940 -7.206 0.238 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.236 -6.368 -1.718 1.00 0.25 H new ATOM 0 HB3 ARG A 22 1.236 -7.214 -2.151 1.00 0.25 H new ATOM 0 HG2 ARG A 22 0.560 -9.185 -0.926 1.00 1.01 H new ATOM 0 HG3 ARG A 22 -0.800 -8.345 -0.208 1.00 1.01 H new ATOM 0 HD2 ARG A 22 -1.766 -8.000 -2.491 1.00 1.50 H new ATOM 0 HD3 ARG A 22 -0.425 -8.894 -3.178 1.00 1.50 H new ATOM 0 HE ARG A 22 -1.382 -10.721 -1.411 1.00 2.22 H new ATOM 0 HH11 ARG A 22 -3.061 -8.586 -3.675 1.00 3.46 H new ATOM 0 HH12 ARG A 22 -4.362 -9.742 -3.980 1.00 3.46 H new ATOM 0 HH21 ARG A 22 -3.044 -12.211 -1.828 1.00 3.93 H new ATOM 0 HH22 ARG A 22 -4.352 -11.787 -2.938 1.00 3.93 H new ATOM 379 N HIS A 23 1.079 -4.156 -0.631 1.00 0.13 N ATOM 380 CA HIS A 23 1.538 -2.849 -1.062 1.00 0.16 C ATOM 381 C HIS A 23 2.469 -2.214 -0.025 1.00 0.19 C ATOM 382 O HIS A 23 3.485 -1.615 -0.377 1.00 0.25 O ATOM 383 CB HIS A 23 0.327 -1.955 -1.331 1.00 0.15 C ATOM 384 CG HIS A 23 0.687 -0.562 -1.708 1.00 0.14 C ATOM 385 ND1 HIS A 23 0.823 -0.111 -3.017 1.00 0.14 N ATOM 386 CD2 HIS A 23 0.988 0.488 -0.914 1.00 0.17 C ATOM 387 CE1 HIS A 23 1.215 1.173 -2.966 1.00 0.18 C ATOM 388 NE2 HIS A 23 1.319 1.546 -1.718 1.00 0.19 N ATOM 0 H HIS A 23 0.082 -4.195 -0.418 1.00 0.13 H new ATOM 0 HA HIS A 23 2.114 -2.962 -1.981 1.00 0.16 H new ATOM 0 HB2 HIS A 23 -0.269 -2.396 -2.130 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.301 -1.931 -0.440 1.00 0.15 H new ATOM 0 HD1 HIS A 23 0.655 -0.656 -3.862 1.00 0.14 H new ATOM 0 HD2 HIS A 23 0.971 0.493 0.166 1.00 0.17 H new ATOM 0 HE1 HIS A 23 1.413 1.799 -3.823 1.00 0.18 H new ATOM 396 N LYS A 24 2.124 -2.344 1.249 1.00 0.19 N ATOM 397 CA LYS A 24 2.965 -1.831 2.329 1.00 0.25 C ATOM 398 C LYS A 24 4.347 -2.461 2.259 1.00 0.23 C ATOM 399 O LYS A 24 5.367 -1.800 2.489 1.00 0.28 O ATOM 400 CB LYS A 24 2.333 -2.123 3.690 1.00 0.32 C ATOM 401 CG LYS A 24 1.057 -1.341 3.957 1.00 0.37 C ATOM 402 CD LYS A 24 0.369 -1.799 5.235 1.00 0.54 C ATOM 403 CE LYS A 24 1.247 -1.613 6.463 1.00 1.15 C ATOM 404 NZ LYS A 24 0.572 -2.089 7.699 1.00 1.57 N1+ ATOM 0 H LYS A 24 1.267 -2.800 1.563 1.00 0.19 H new ATOM 0 HA LYS A 24 3.055 -0.751 2.210 1.00 0.25 H new ATOM 0 HB2 LYS A 24 2.115 -3.189 3.757 1.00 0.32 H new ATOM 0 HB3 LYS A 24 3.057 -1.896 4.472 1.00 0.32 H new ATOM 0 HG2 LYS A 24 1.291 -0.279 4.031 1.00 0.37 H new ATOM 0 HG3 LYS A 24 0.375 -1.460 3.115 1.00 0.37 H new ATOM 0 HD2 LYS A 24 -0.558 -1.240 5.366 1.00 0.54 H new ATOM 0 HD3 LYS A 24 0.097 -2.850 5.142 1.00 0.54 H new ATOM 0 HE2 LYS A 24 2.182 -2.156 6.327 1.00 1.15 H new ATOM 0 HE3 LYS A 24 1.503 -0.559 6.571 1.00 1.15 H new ATOM 0 HZ1 LYS A 24 1.285 -2.427 8.376 1.00 1.57 H new ATOM 0 HZ2 LYS A 24 0.034 -1.307 8.124 1.00 1.57 H new ATOM 0 HZ3 LYS A 24 -0.077 -2.867 7.463 1.00 1.57 H new ATOM 418 N ARG A 25 4.372 -3.736 1.896 1.00 0.20 N ATOM 419 CA ARG A 25 5.616 -4.473 1.784 1.00 0.22 C ATOM 420 C ARG A 25 6.438 -3.972 0.598 1.00 0.32 C ATOM 421 O ARG A 25 7.628 -4.266 0.486 1.00 0.47 O ATOM 422 CB ARG A 25 5.328 -5.966 1.649 1.00 0.21 C ATOM 423 CG ARG A 25 4.619 -6.547 2.860 1.00 0.26 C ATOM 424 CD ARG A 25 4.339 -8.028 2.689 1.00 0.77 C ATOM 425 NE ARG A 25 5.569 -8.809 2.574 1.00 1.30 N ATOM 426 CZ ARG A 25 5.598 -10.137 2.471 1.00 1.94 C ATOM 427 NH1 ARG A 25 4.465 -10.832 2.455 1.00 2.22 N1+ ATOM 428 NH2 ARG A 25 6.759 -10.770 2.380 1.00 2.76 N ATOM 0 H ARG A 25 3.539 -4.281 1.674 1.00 0.20 H new ATOM 0 HA ARG A 25 6.200 -4.310 2.690 1.00 0.22 H new ATOM 0 HB2 ARG A 25 4.717 -6.133 0.762 1.00 0.21 H new ATOM 0 HB3 ARG A 25 6.266 -6.499 1.494 1.00 0.21 H new ATOM 0 HG2 ARG A 25 5.231 -6.393 3.749 1.00 0.26 H new ATOM 0 HG3 ARG A 25 3.681 -6.016 3.022 1.00 0.26 H new ATOM 0 HD2 ARG A 25 3.760 -8.388 3.539 1.00 0.77 H new ATOM 0 HD3 ARG A 25 3.728 -8.181 1.799 1.00 0.77 H new ATOM 0 HE ARG A 25 6.457 -8.308 2.573 1.00 1.30 H new ATOM 0 HH11 ARG A 25 3.569 -10.349 2.522 1.00 2.22 H new ATOM 0 HH12 ARG A 25 4.491 -11.849 2.376 1.00 2.22 H new ATOM 0 HH21 ARG A 25 7.631 -10.240 2.389 1.00 2.76 H new ATOM 0 HH22 ARG A 25 6.781 -11.787 2.301 1.00 2.76 H new ATOM 442 N THR A 26 5.801 -3.203 -0.274 1.00 0.31 N ATOM 443 CA THR A 26 6.483 -2.620 -1.414 1.00 0.41 C ATOM 444 C THR A 26 7.313 -1.409 -0.979 1.00 0.48 C ATOM 445 O THR A 26 8.444 -1.223 -1.439 1.00 0.63 O ATOM 446 CB THR A 26 5.479 -2.209 -2.512 1.00 0.41 C ATOM 447 OG1 THR A 26 4.609 -3.312 -2.809 1.00 1.27 O ATOM 448 CG2 THR A 26 6.201 -1.780 -3.777 1.00 1.04 C ATOM 0 H THR A 26 4.810 -2.970 -0.211 1.00 0.31 H new ATOM 0 HA THR A 26 7.150 -3.376 -1.828 1.00 0.41 H new ATOM 0 HB THR A 26 4.896 -1.365 -2.143 1.00 0.41 H new ATOM 0 HG1 THR A 26 3.972 -3.048 -3.505 1.00 1.27 H new ATOM 0 HG21 THR A 26 5.470 -1.496 -4.534 1.00 1.04 H new ATOM 0 HG22 THR A 26 6.846 -0.929 -3.557 1.00 1.04 H new ATOM 0 HG23 THR A 26 6.806 -2.607 -4.149 1.00 1.04 H new ATOM 456 N HIS A 27 6.765 -0.608 -0.060 1.00 0.44 N ATOM 457 CA HIS A 27 7.474 0.566 0.447 1.00 0.56 C ATOM 458 C HIS A 27 8.666 0.144 1.280 1.00 0.67 C ATOM 459 O HIS A 27 9.740 0.733 1.188 1.00 0.83 O ATOM 460 CB HIS A 27 6.567 1.461 1.290 1.00 0.55 C ATOM 461 CG HIS A 27 5.596 2.270 0.498 1.00 0.44 C ATOM 462 ND1 HIS A 27 5.929 3.420 -0.215 1.00 0.39 N ATOM 463 CD2 HIS A 27 4.268 2.092 0.323 1.00 0.39 C ATOM 464 CE1 HIS A 27 4.806 3.888 -0.788 1.00 0.30 C ATOM 465 NE2 HIS A 27 3.805 3.111 -0.481 1.00 0.29 N ATOM 0 H HIS A 27 5.840 -0.751 0.344 1.00 0.44 H new ATOM 0 HA HIS A 27 7.809 1.135 -0.420 1.00 0.56 H new ATOM 0 HB2 HIS A 27 6.015 0.839 1.994 1.00 0.55 H new ATOM 0 HB3 HIS A 27 7.188 2.135 1.880 1.00 0.55 H new ATOM 0 HD1 HIS A 27 6.859 3.833 -0.289 1.00 0.39 H new ATOM 0 HD2 HIS A 27 3.674 1.292 0.740 1.00 0.39 H new ATOM 0 HE1 HIS A 27 4.743 4.771 -1.407 1.00 0.30 H new