USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 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 Single : A 3 TYR OH : rot 30:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.677 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -22:sc= -0.594 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc= -2.11 F(o=-2.7,f=-2.1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -51:sc= 0.597 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 11.032 -8.558 -1.013 1.00 0.00 N ATOM 26 CA PRO A 2 9.601 -8.286 -0.729 1.00 0.00 C ATOM 27 C PRO A 2 9.159 -6.985 -1.406 1.00 0.00 C ATOM 28 O PRO A 2 9.972 -6.191 -1.838 1.00 0.00 O ATOM 29 CB PRO A 2 9.553 -8.148 0.789 1.00 0.00 C ATOM 30 CG PRO A 2 10.934 -7.735 1.189 1.00 0.00 C ATOM 31 CD PRO A 2 11.884 -8.284 0.158 1.00 0.00 C ATOM 0 HA PRO A 2 8.937 -9.066 -1.102 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.816 -7.405 1.094 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.271 -9.089 1.261 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.010 -6.649 1.241 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.178 -8.120 2.179 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.670 -7.567 -0.081 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.376 -9.190 0.513 1.00 0.00 H new ATOM 39 N TYR A 3 7.872 -6.765 -1.495 1.00 0.00 N ATOM 40 CA TYR A 3 7.352 -5.520 -2.136 1.00 0.00 C ATOM 41 C TYR A 3 7.918 -4.271 -1.444 1.00 0.00 C ATOM 42 O TYR A 3 8.603 -4.376 -0.448 1.00 0.00 O ATOM 43 CB TYR A 3 5.842 -5.611 -1.950 1.00 0.00 C ATOM 44 CG TYR A 3 5.206 -4.528 -2.749 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.140 -4.632 -4.139 1.00 0.00 C ATOM 46 CD2 TYR A 3 4.710 -3.407 -2.101 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.560 -3.601 -4.886 1.00 0.00 C ATOM 48 CE2 TYR A 3 4.139 -2.381 -2.836 1.00 0.00 C ATOM 49 CZ TYR A 3 4.058 -2.471 -4.232 1.00 0.00 C ATOM 50 OH TYR A 3 3.489 -1.446 -4.960 1.00 0.00 O ATOM 0 H TYR A 3 7.153 -7.400 -1.148 1.00 0.00 H new ATOM 0 HA TYR A 3 7.639 -5.436 -3.184 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.478 -6.586 -2.274 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.582 -5.508 -0.896 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.535 -5.505 -4.636 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.769 -3.334 -1.025 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.500 -3.677 -5.962 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.754 -1.507 -2.331 1.00 0.00 H new ATOM 0 HH TYR A 3 3.083 -1.810 -5.774 1.00 0.00 H new ATOM 60 N THR A 4 7.650 -3.089 -1.970 1.00 0.00 N ATOM 61 CA THR A 4 8.178 -1.838 -1.328 1.00 0.00 C ATOM 62 C THR A 4 7.596 -0.578 -2.001 1.00 0.00 C ATOM 63 O THR A 4 8.318 0.217 -2.574 1.00 0.00 O ATOM 64 CB THR A 4 9.719 -1.869 -1.484 1.00 0.00 C ATOM 65 OG1 THR A 4 10.130 -2.961 -2.298 1.00 0.00 O ATOM 66 CG2 THR A 4 10.365 -1.992 -0.104 1.00 0.00 C ATOM 0 H THR A 4 7.092 -2.941 -2.811 1.00 0.00 H new ATOM 0 HA THR A 4 7.889 -1.799 -0.278 1.00 0.00 H new ATOM 0 HB THR A 4 10.035 -0.944 -1.966 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.106 -2.957 -2.382 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.450 -2.014 -0.211 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.078 -1.138 0.510 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.029 -2.912 0.374 1.00 0.00 H new ATOM 74 N ALA A 5 6.297 -0.378 -1.925 1.00 0.00 N ATOM 75 CA ALA A 5 5.680 0.847 -2.550 1.00 0.00 C ATOM 76 C ALA A 5 6.401 2.116 -2.075 1.00 0.00 C ATOM 77 O ALA A 5 6.826 2.200 -0.939 1.00 0.00 O ATOM 78 CB ALA A 5 4.219 0.883 -2.071 1.00 0.00 C ATOM 0 H ALA A 5 5.639 -1.005 -1.461 1.00 0.00 H new ATOM 0 HA ALA A 5 5.754 0.808 -3.637 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.719 1.754 -2.494 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.707 -0.023 -2.396 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.194 0.943 -0.983 1.00 0.00 H new ATOM 84 N ARG A 6 6.533 3.098 -2.933 1.00 0.00 N ATOM 85 CA ARG A 6 7.210 4.366 -2.533 1.00 0.00 C ATOM 86 C ARG A 6 6.325 5.123 -1.536 1.00 0.00 C ATOM 87 O ARG A 6 5.747 6.145 -1.852 1.00 0.00 O ATOM 88 CB ARG A 6 7.382 5.159 -3.837 1.00 0.00 C ATOM 89 CG ARG A 6 6.013 5.431 -4.476 1.00 0.00 C ATOM 90 CD ARG A 6 6.095 5.216 -5.990 1.00 0.00 C ATOM 91 NE ARG A 6 5.580 3.830 -6.212 1.00 0.00 N ATOM 92 CZ ARG A 6 4.292 3.554 -6.142 1.00 0.00 C ATOM 93 NH1 ARG A 6 3.403 4.484 -5.879 1.00 0.00 N ATOM 94 NH2 ARG A 6 3.892 2.328 -6.337 1.00 0.00 N ATOM 0 H ARG A 6 6.199 3.074 -3.896 1.00 0.00 H new ATOM 0 HA ARG A 6 8.170 4.199 -2.045 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.890 6.102 -3.634 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.011 4.601 -4.531 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.262 4.768 -4.046 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.698 6.452 -4.261 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.494 5.951 -6.526 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.119 5.319 -6.348 1.00 0.00 H new ATOM 0 HE ARG A 6 6.240 3.081 -6.422 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.703 5.446 -5.723 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.413 4.244 -5.831 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.572 1.596 -6.541 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.899 2.101 -6.286 1.00 0.00 H new ATOM 108 N ILE A 7 6.192 4.601 -0.346 1.00 0.00 N ATOM 109 CA ILE A 7 5.315 5.245 0.674 1.00 0.00 C ATOM 110 C ILE A 7 6.081 5.522 1.966 1.00 0.00 C ATOM 111 O ILE A 7 6.263 6.657 2.365 1.00 0.00 O ATOM 112 CB ILE A 7 4.211 4.219 0.965 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.557 3.762 -0.338 1.00 0.00 C ATOM 114 CG2 ILE A 7 3.170 4.848 1.886 1.00 0.00 C ATOM 115 CD1 ILE A 7 2.556 2.646 -0.062 1.00 0.00 C ATOM 0 H ILE A 7 6.658 3.749 -0.035 1.00 0.00 H new ATOM 0 HA ILE A 7 4.931 6.198 0.309 1.00 0.00 H new ATOM 0 HB ILE A 7 4.647 3.348 1.454 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.053 4.603 -0.815 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.320 3.412 -1.033 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.384 4.123 2.095 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.645 5.148 2.820 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.737 5.723 1.401 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.097 2.329 -0.998 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.071 1.800 0.394 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.784 3.009 0.616 1.00 0.00 H new ATOM 127 N LYS A 8 6.492 4.480 2.639 1.00 0.00 N ATOM 128 CA LYS A 8 7.206 4.648 3.931 1.00 0.00 C ATOM 129 C LYS A 8 8.346 3.633 4.072 1.00 0.00 C ATOM 130 O LYS A 8 8.916 3.478 5.137 1.00 0.00 O ATOM 131 CB LYS A 8 6.109 4.379 4.973 1.00 0.00 C ATOM 132 CG LYS A 8 6.617 4.690 6.391 1.00 0.00 C ATOM 133 CD LYS A 8 7.192 6.109 6.451 1.00 0.00 C ATOM 134 CE LYS A 8 7.481 6.487 7.905 1.00 0.00 C ATOM 135 NZ LYS A 8 7.278 7.961 7.967 1.00 0.00 N ATOM 0 H LYS A 8 6.361 3.513 2.343 1.00 0.00 H new ATOM 0 HA LYS A 8 7.671 5.628 4.034 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.234 4.990 4.753 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.793 3.337 4.915 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.801 4.590 7.107 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.382 3.968 6.677 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.107 6.166 5.861 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.487 6.816 6.014 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.810 5.967 8.589 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.498 6.216 8.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.458 8.296 8.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.935 8.430 7.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.299 8.188 7.699 1.00 0.00 H new ATOM 149 N GLY A 9 8.673 2.927 3.019 1.00 0.00 N ATOM 150 CA GLY A 9 9.755 1.910 3.106 1.00 0.00 C ATOM 151 C GLY A 9 9.262 0.756 3.979 1.00 0.00 C ATOM 152 O GLY A 9 10.041 0.066 4.609 1.00 0.00 O ATOM 0 H GLY A 9 8.234 3.014 2.102 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.017 1.548 2.112 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.656 2.350 3.533 1.00 0.00 H new ATOM 156 N ARG A 10 7.965 0.547 4.021 1.00 0.00 N ATOM 157 CA ARG A 10 7.411 -0.553 4.852 1.00 0.00 C ATOM 158 C ARG A 10 7.817 -1.902 4.259 1.00 0.00 C ATOM 159 O ARG A 10 8.167 -2.810 4.978 1.00 0.00 O ATOM 160 CB ARG A 10 5.883 -0.379 4.803 1.00 0.00 C ATOM 161 CG ARG A 10 5.213 -1.582 5.476 1.00 0.00 C ATOM 162 CD ARG A 10 3.902 -1.145 6.139 1.00 0.00 C ATOM 163 NE ARG A 10 4.259 -0.871 7.568 1.00 0.00 N ATOM 164 CZ ARG A 10 3.415 -0.271 8.384 1.00 0.00 C ATOM 165 NH1 ARG A 10 2.225 0.111 7.983 1.00 0.00 N ATOM 166 NH2 ARG A 10 3.772 -0.054 9.621 1.00 0.00 N ATOM 0 H ARG A 10 7.272 1.096 3.512 1.00 0.00 H new ATOM 0 HA ARG A 10 7.782 -0.523 5.876 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.594 0.542 5.309 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.548 -0.293 3.769 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.016 -2.360 4.738 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.882 -2.012 6.221 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.494 -0.256 5.657 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.144 -1.925 6.065 1.00 0.00 H new ATOM 0 HE ARG A 10 5.174 -1.155 7.917 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.934 -0.054 7.019 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.591 0.573 8.635 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.694 -0.348 9.945 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.129 0.409 10.264 1.00 0.00 H new ATOM 180 N THR A 11 7.739 -2.006 2.944 1.00 0.00 N ATOM 181 CA THR A 11 8.080 -3.260 2.166 1.00 0.00 C ATOM 182 C THR A 11 6.839 -4.149 1.980 1.00 0.00 C ATOM 183 O THR A 11 6.640 -4.753 0.945 1.00 0.00 O ATOM 184 CB THR A 11 9.254 -3.996 2.879 1.00 0.00 C ATOM 185 OG1 THR A 11 10.130 -4.530 1.897 1.00 0.00 O ATOM 186 CG2 THR A 11 8.745 -5.137 3.770 1.00 0.00 C ATOM 0 H THR A 11 7.438 -1.234 2.349 1.00 0.00 H new ATOM 0 HA THR A 11 8.410 -2.997 1.161 1.00 0.00 H new ATOM 0 HB THR A 11 9.775 -3.276 3.511 1.00 0.00 H new ATOM 0 HG1 THR A 11 9.650 -4.627 1.048 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.591 -5.628 4.251 1.00 0.00 H new ATOM 0 HG22 THR A 11 8.078 -4.734 4.532 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.204 -5.861 3.161 1.00 0.00 H new ATOM 194 N PHE A 12 6.006 -4.212 2.974 1.00 0.00 N ATOM 195 CA PHE A 12 4.760 -5.033 2.901 1.00 0.00 C ATOM 196 C PHE A 12 5.039 -6.485 2.522 1.00 0.00 C ATOM 197 O PHE A 12 6.123 -6.849 2.110 1.00 0.00 O ATOM 198 CB PHE A 12 3.910 -4.352 1.836 1.00 0.00 C ATOM 199 CG PHE A 12 3.205 -3.212 2.492 1.00 0.00 C ATOM 200 CD1 PHE A 12 3.847 -1.977 2.602 1.00 0.00 C ATOM 201 CD2 PHE A 12 1.928 -3.399 3.018 1.00 0.00 C ATOM 202 CE1 PHE A 12 3.205 -0.918 3.253 1.00 0.00 C ATOM 203 CE2 PHE A 12 1.282 -2.345 3.662 1.00 0.00 C ATOM 204 CZ PHE A 12 1.920 -1.109 3.784 1.00 0.00 C ATOM 0 H PHE A 12 6.135 -3.719 3.858 1.00 0.00 H new ATOM 0 HA PHE A 12 4.265 -5.082 3.871 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.534 -3.997 1.016 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.193 -5.054 1.410 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.834 -1.840 2.187 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.440 -4.358 2.927 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.695 0.040 3.346 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.290 -2.484 4.066 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.422 -0.295 4.290 1.00 0.00 H new ATOM 214 N SER A 13 4.040 -7.311 2.663 1.00 0.00 N ATOM 215 CA SER A 13 4.184 -8.747 2.315 1.00 0.00 C ATOM 216 C SER A 13 3.447 -9.030 1.006 1.00 0.00 C ATOM 217 O SER A 13 3.778 -9.956 0.289 1.00 0.00 O ATOM 218 CB SER A 13 3.533 -9.503 3.474 1.00 0.00 C ATOM 219 OG SER A 13 4.432 -9.539 4.574 1.00 0.00 O ATOM 0 H SER A 13 3.118 -7.045 3.010 1.00 0.00 H new ATOM 0 HA SER A 13 5.223 -9.045 2.174 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.603 -9.015 3.765 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.278 -10.517 3.165 1.00 0.00 H new ATOM 0 HG SER A 13 4.017 -10.021 5.320 1.00 0.00 H new ATOM 225 N ASN A 14 2.448 -8.234 0.686 1.00 0.00 N ATOM 226 CA ASN A 14 1.698 -8.462 -0.580 1.00 0.00 C ATOM 227 C ASN A 14 1.118 -7.160 -1.134 1.00 0.00 C ATOM 228 O ASN A 14 0.770 -6.256 -0.397 1.00 0.00 O ATOM 229 CB ASN A 14 0.583 -9.440 -0.214 1.00 0.00 C ATOM 230 CG ASN A 14 1.183 -10.822 0.054 1.00 0.00 C ATOM 231 OD1 ASN A 14 1.483 -11.166 1.277 1.00 0.00 O flip ATOM 232 ND2 ASN A 14 1.381 -11.599 -0.860 1.00 0.00 N flip ATOM 0 H ASN A 14 2.127 -7.445 1.247 1.00 0.00 H new ATOM 0 HA ASN A 14 2.349 -8.854 -1.362 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.050 -9.086 0.668 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.144 -9.498 -1.024 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.147 -11.332 -1.816 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.781 -12.518 -0.671 1.00 0.00 H new ATOM 239 N GLU A 15 1.012 -7.069 -2.438 1.00 0.00 N ATOM 240 CA GLU A 15 0.451 -5.836 -3.068 1.00 0.00 C ATOM 241 C GLU A 15 -1.007 -5.651 -2.655 1.00 0.00 C ATOM 242 O GLU A 15 -1.515 -4.547 -2.619 1.00 0.00 O ATOM 243 CB GLU A 15 0.563 -6.054 -4.577 1.00 0.00 C ATOM 244 CG GLU A 15 0.286 -4.737 -5.302 1.00 0.00 C ATOM 245 CD GLU A 15 0.370 -4.959 -6.813 1.00 0.00 C ATOM 246 OE1 GLU A 15 1.349 -5.539 -7.253 1.00 0.00 O ATOM 247 OE2 GLU A 15 -0.545 -4.543 -7.505 1.00 0.00 O ATOM 0 H GLU A 15 1.291 -7.799 -3.094 1.00 0.00 H new ATOM 0 HA GLU A 15 0.987 -4.940 -2.756 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.559 -6.419 -4.830 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.147 -6.816 -4.899 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.702 -4.362 -5.033 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.008 -3.981 -4.994 1.00 0.00 H new ATOM 254 N LYS A 16 -1.675 -6.723 -2.326 1.00 0.00 N ATOM 255 CA LYS A 16 -3.099 -6.619 -1.889 1.00 0.00 C ATOM 256 C LYS A 16 -3.176 -5.733 -0.644 1.00 0.00 C ATOM 257 O LYS A 16 -4.132 -5.010 -0.437 1.00 0.00 O ATOM 258 CB LYS A 16 -3.536 -8.047 -1.569 1.00 0.00 C ATOM 259 CG LYS A 16 -5.047 -8.170 -1.769 1.00 0.00 C ATOM 260 CD LYS A 16 -5.349 -8.371 -3.255 1.00 0.00 C ATOM 261 CE LYS A 16 -6.763 -8.933 -3.418 1.00 0.00 C ATOM 262 NZ LYS A 16 -6.738 -9.663 -4.715 1.00 0.00 N ATOM 0 H LYS A 16 -1.296 -7.670 -2.341 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.742 -6.176 -2.650 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.013 -8.753 -2.215 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.272 -8.299 -0.542 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.434 -9.009 -1.191 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.547 -7.273 -1.403 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.259 -7.424 -3.786 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.622 -9.053 -3.695 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.021 -9.599 -2.595 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.506 -8.136 -3.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.674 -10.078 -4.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.496 -9.002 -5.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.026 -10.420 -4.674 1.00 0.00 H new ATOM 276 N GLU A 17 -2.148 -5.770 0.164 1.00 0.00 N ATOM 277 CA GLU A 17 -2.110 -4.916 1.384 1.00 0.00 C ATOM 278 C GLU A 17 -1.786 -3.474 0.993 1.00 0.00 C ATOM 279 O GLU A 17 -2.047 -2.549 1.741 1.00 0.00 O ATOM 280 CB GLU A 17 -0.971 -5.489 2.230 1.00 0.00 C ATOM 281 CG GLU A 17 -1.534 -6.457 3.279 1.00 0.00 C ATOM 282 CD GLU A 17 -1.170 -7.897 2.907 1.00 0.00 C ATOM 283 OE1 GLU A 17 0.006 -8.158 2.715 1.00 0.00 O ATOM 284 OE2 GLU A 17 -2.073 -8.713 2.820 1.00 0.00 O ATOM 0 H GLU A 17 -1.328 -6.361 0.028 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.061 -4.911 1.917 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.257 -6.008 1.590 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.430 -4.681 2.722 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.133 -6.214 4.263 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.617 -6.351 3.341 1.00 0.00 H new ATOM 291 N LEU A 18 -1.215 -3.278 -0.171 1.00 0.00 N ATOM 292 CA LEU A 18 -0.872 -1.903 -0.607 1.00 0.00 C ATOM 293 C LEU A 18 -2.144 -1.137 -0.906 1.00 0.00 C ATOM 294 O LEU A 18 -2.313 -0.033 -0.467 1.00 0.00 O ATOM 295 CB LEU A 18 -0.031 -2.058 -1.881 1.00 0.00 C ATOM 296 CG LEU A 18 1.347 -1.418 -1.688 1.00 0.00 C ATOM 297 CD1 LEU A 18 1.213 0.051 -1.248 1.00 0.00 C ATOM 298 CD2 LEU A 18 2.119 -2.212 -0.630 1.00 0.00 C ATOM 0 H LEU A 18 -0.975 -4.016 -0.833 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.325 -1.356 0.161 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.082 -3.114 -2.124 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.543 -1.590 -2.722 1.00 0.00 H new ATOM 0 HG LEU A 18 1.885 -1.438 -2.636 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.205 0.484 -1.117 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.670 0.611 -2.010 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.669 0.100 -0.305 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.102 -1.764 -0.485 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.570 -2.194 0.311 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.235 -3.244 -0.962 1.00 0.00 H new ATOM 310 N ARG A 19 -3.044 -1.730 -1.651 1.00 0.00 N ATOM 311 CA ARG A 19 -4.336 -1.042 -1.999 1.00 0.00 C ATOM 312 C ARG A 19 -4.958 -0.392 -0.752 1.00 0.00 C ATOM 313 O ARG A 19 -5.634 0.617 -0.830 1.00 0.00 O ATOM 314 CB ARG A 19 -5.257 -2.158 -2.528 1.00 0.00 C ATOM 315 CG ARG A 19 -4.614 -2.937 -3.700 1.00 0.00 C ATOM 316 CD ARG A 19 -3.910 -1.990 -4.681 1.00 0.00 C ATOM 317 NE ARG A 19 -4.050 -2.636 -6.023 1.00 0.00 N ATOM 318 CZ ARG A 19 -3.780 -1.979 -7.134 1.00 0.00 C ATOM 319 NH1 ARG A 19 -3.386 -0.727 -7.114 1.00 0.00 N ATOM 320 NH2 ARG A 19 -3.909 -2.589 -8.280 1.00 0.00 N ATOM 0 H ARG A 19 -2.942 -2.668 -2.038 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.186 -0.248 -2.730 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.490 -2.849 -1.718 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.201 -1.723 -2.857 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.896 -3.658 -3.309 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.381 -3.504 -4.227 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.369 -1.001 -4.671 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.861 -1.858 -4.416 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.361 -3.606 -6.080 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.282 -0.239 -6.224 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.184 -0.242 -7.988 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.215 -3.562 -8.308 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.704 -2.093 -9.148 1.00 0.00 H new ATOM 334 N ASP A 20 -4.706 -0.965 0.396 1.00 0.00 N ATOM 335 CA ASP A 20 -5.241 -0.398 1.669 1.00 0.00 C ATOM 336 C ASP A 20 -4.287 0.672 2.191 1.00 0.00 C ATOM 337 O ASP A 20 -4.702 1.680 2.732 1.00 0.00 O ATOM 338 CB ASP A 20 -5.310 -1.585 2.628 1.00 0.00 C ATOM 339 CG ASP A 20 -6.695 -2.230 2.545 1.00 0.00 C ATOM 340 OD1 ASP A 20 -7.670 -1.498 2.576 1.00 0.00 O ATOM 341 OD2 ASP A 20 -6.757 -3.445 2.452 1.00 0.00 O ATOM 0 H ASP A 20 -4.146 -1.811 0.507 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.215 0.075 1.547 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.542 -2.315 2.375 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.112 -1.254 3.648 1.00 0.00 H new ATOM 346 N PHE A 21 -3.010 0.467 2.010 1.00 0.00 N ATOM 347 CA PHE A 21 -2.010 1.474 2.467 1.00 0.00 C ATOM 348 C PHE A 21 -1.943 2.622 1.454 1.00 0.00 C ATOM 349 O PHE A 21 -1.652 3.754 1.790 1.00 0.00 O ATOM 350 CB PHE A 21 -0.679 0.714 2.505 1.00 0.00 C ATOM 351 CG PHE A 21 0.365 1.527 3.241 1.00 0.00 C ATOM 352 CD1 PHE A 21 0.060 2.161 4.456 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.655 1.626 2.710 1.00 0.00 C ATOM 354 CE1 PHE A 21 1.044 2.891 5.132 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.637 2.356 3.387 1.00 0.00 C ATOM 356 CZ PHE A 21 2.332 2.989 4.597 1.00 0.00 C ATOM 0 H PHE A 21 -2.615 -0.360 1.562 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.258 1.908 3.436 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.815 -0.249 2.998 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.341 0.507 1.490 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.935 2.085 4.869 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.893 1.138 1.776 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.809 3.378 6.067 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.633 2.431 2.975 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.092 3.553 5.118 1.00 0.00 H new ATOM 366 N LEU A 22 -2.219 2.321 0.215 1.00 0.00 N ATOM 367 CA LEU A 22 -2.191 3.354 -0.861 1.00 0.00 C ATOM 368 C LEU A 22 -3.217 4.440 -0.552 1.00 0.00 C ATOM 369 O LEU A 22 -3.027 5.598 -0.875 1.00 0.00 O ATOM 370 CB LEU A 22 -2.563 2.597 -2.149 1.00 0.00 C ATOM 371 CG LEU A 22 -1.469 2.745 -3.221 1.00 0.00 C ATOM 372 CD1 LEU A 22 -0.086 2.318 -2.681 1.00 0.00 C ATOM 373 CD2 LEU A 22 -1.847 1.853 -4.413 1.00 0.00 C ATOM 0 H LEU A 22 -2.468 1.385 -0.104 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.222 3.845 -0.952 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.713 1.541 -1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.508 2.977 -2.536 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.401 3.792 -3.518 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.663 2.435 -3.465 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.180 2.942 -1.828 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.124 1.274 -2.369 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.086 1.940 -5.188 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.913 0.816 -4.085 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.810 2.169 -4.813 1.00 0.00 H new ATOM 385 N GLU A 23 -4.298 4.074 0.091 1.00 0.00 N ATOM 386 CA GLU A 23 -5.328 5.088 0.448 1.00 0.00 C ATOM 387 C GLU A 23 -4.727 6.039 1.474 1.00 0.00 C ATOM 388 O GLU A 23 -4.902 7.240 1.409 1.00 0.00 O ATOM 389 CB GLU A 23 -6.494 4.300 1.043 1.00 0.00 C ATOM 390 CG GLU A 23 -7.272 3.612 -0.079 1.00 0.00 C ATOM 391 CD GLU A 23 -8.711 3.362 0.378 1.00 0.00 C ATOM 392 OE1 GLU A 23 -8.885 2.707 1.392 1.00 0.00 O ATOM 393 OE2 GLU A 23 -9.615 3.831 -0.295 1.00 0.00 O ATOM 0 H GLU A 23 -4.508 3.119 0.382 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.663 5.680 -0.404 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.122 3.558 1.750 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -7.152 4.968 1.599 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.266 4.234 -0.974 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.794 2.669 -0.343 1.00 0.00 H new ATOM 400 N THR A 24 -3.981 5.497 2.400 1.00 0.00 N ATOM 401 CA THR A 24 -3.311 6.352 3.421 1.00 0.00 C ATOM 402 C THR A 24 -1.864 6.581 2.980 1.00 0.00 C ATOM 403 O THR A 24 -0.930 6.419 3.741 1.00 0.00 O ATOM 404 CB THR A 24 -3.377 5.565 4.738 1.00 0.00 C ATOM 405 OG1 THR A 24 -2.725 6.305 5.760 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.691 4.203 4.579 1.00 0.00 C ATOM 0 H THR A 24 -3.807 4.496 2.493 1.00 0.00 H new ATOM 0 HA THR A 24 -3.783 7.327 3.541 1.00 0.00 H new ATOM 0 HB THR A 24 -4.422 5.405 5.004 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.836 6.577 5.450 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.745 3.656 5.520 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.193 3.632 3.798 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.646 4.351 4.306 1.00 0.00 H new ATOM 414 N PHE A 25 -1.689 6.934 1.734 1.00 0.00 N ATOM 415 CA PHE A 25 -0.321 7.154 1.183 1.00 0.00 C ATOM 416 C PHE A 25 -0.319 8.389 0.276 1.00 0.00 C ATOM 417 O PHE A 25 0.548 9.238 0.360 1.00 0.00 O ATOM 418 CB PHE A 25 -0.040 5.850 0.409 1.00 0.00 C ATOM 419 CG PHE A 25 1.054 6.004 -0.637 1.00 0.00 C ATOM 420 CD1 PHE A 25 2.166 6.833 -0.419 1.00 0.00 C ATOM 421 CD2 PHE A 25 0.944 5.291 -1.831 1.00 0.00 C ATOM 422 CE1 PHE A 25 3.160 6.942 -1.407 1.00 0.00 C ATOM 423 CE2 PHE A 25 1.924 5.397 -2.815 1.00 0.00 C ATOM 424 CZ PHE A 25 3.038 6.224 -2.608 1.00 0.00 C ATOM 0 H PHE A 25 -2.446 7.081 1.067 1.00 0.00 H new ATOM 0 HA PHE A 25 0.442 7.349 1.936 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.246 5.070 1.114 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.957 5.518 -0.078 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.257 7.385 0.505 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.090 4.650 -1.994 1.00 0.00 H new ATOM 0 HE1 PHE A 25 4.017 7.578 -1.243 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.826 4.843 -3.737 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.799 6.308 -3.369 1.00 0.00 H new