USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 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 120:sc= -0.788 USER MOD Single : A 4 THR OG1 : rot -100:sc= -0.488 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.422 K(o=0.42,f=-3.1!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -48:sc= 0.513 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 11.376 -8.414 -2.846 1.00 0.00 N ATOM 26 CA PRO A 2 10.145 -8.330 -2.021 1.00 0.00 C ATOM 27 C PRO A 2 9.385 -7.037 -2.332 1.00 0.00 C ATOM 28 O PRO A 2 9.851 -6.202 -3.085 1.00 0.00 O ATOM 29 CB PRO A 2 10.669 -8.323 -0.587 1.00 0.00 C ATOM 30 CG PRO A 2 12.064 -7.794 -0.687 1.00 0.00 C ATOM 31 CD PRO A 2 12.590 -8.192 -2.041 1.00 0.00 C ATOM 0 HA PRO A 2 9.448 -9.147 -2.207 1.00 0.00 H new ATOM 0 HB2 PRO A 2 10.053 -7.693 0.055 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.657 -9.325 -0.157 1.00 0.00 H new ATOM 0 HG2 PRO A 2 12.074 -6.710 -0.573 1.00 0.00 H new ATOM 0 HG3 PRO A 2 12.690 -8.204 0.106 1.00 0.00 H new ATOM 0 HD2 PRO A 2 13.216 -7.410 -2.471 1.00 0.00 H new ATOM 0 HD3 PRO A 2 13.200 -9.093 -1.983 1.00 0.00 H new ATOM 39 N TYR A 3 8.221 -6.869 -1.760 1.00 0.00 N ATOM 40 CA TYR A 3 7.423 -5.644 -2.012 1.00 0.00 C ATOM 41 C TYR A 3 7.965 -4.481 -1.189 1.00 0.00 C ATOM 42 O TYR A 3 8.482 -4.652 -0.104 1.00 0.00 O ATOM 43 CB TYR A 3 5.995 -6.024 -1.599 1.00 0.00 C ATOM 44 CG TYR A 3 5.015 -5.593 -2.661 1.00 0.00 C ATOM 45 CD1 TYR A 3 4.984 -4.265 -3.076 1.00 0.00 C ATOM 46 CD2 TYR A 3 4.138 -6.524 -3.228 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.078 -3.854 -4.058 1.00 0.00 C ATOM 48 CE2 TYR A 3 3.229 -6.119 -4.212 1.00 0.00 C ATOM 49 CZ TYR A 3 3.198 -4.782 -4.628 1.00 0.00 C ATOM 50 OH TYR A 3 2.304 -4.381 -5.599 1.00 0.00 O ATOM 0 H TYR A 3 7.789 -7.539 -1.123 1.00 0.00 H new ATOM 0 HA TYR A 3 7.463 -5.315 -3.050 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.927 -7.101 -1.446 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.745 -5.551 -0.649 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.663 -3.549 -2.637 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.162 -7.555 -2.906 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.057 -2.822 -4.377 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.552 -6.837 -4.650 1.00 0.00 H new ATOM 0 HH TYR A 3 2.471 -4.882 -6.425 1.00 0.00 H new ATOM 60 N THR A 4 7.870 -3.298 -1.721 1.00 0.00 N ATOM 61 CA THR A 4 8.368 -2.096 -1.003 1.00 0.00 C ATOM 62 C THR A 4 7.959 -0.855 -1.794 1.00 0.00 C ATOM 63 O THR A 4 8.736 -0.325 -2.565 1.00 0.00 O ATOM 64 CB THR A 4 9.908 -2.205 -0.947 1.00 0.00 C ATOM 65 OG1 THR A 4 10.368 -3.311 -1.718 1.00 0.00 O ATOM 66 CG2 THR A 4 10.343 -2.380 0.504 1.00 0.00 C ATOM 0 H THR A 4 7.462 -3.110 -2.637 1.00 0.00 H new ATOM 0 HA THR A 4 7.957 -2.026 0.004 1.00 0.00 H new ATOM 0 HB THR A 4 10.339 -1.294 -1.362 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.562 -4.066 -1.124 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.429 -2.458 0.551 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.015 -1.520 1.088 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.896 -3.287 0.911 1.00 0.00 H new ATOM 74 N ALA A 5 6.736 -0.403 -1.627 1.00 0.00 N ATOM 75 CA ALA A 5 6.245 0.804 -2.378 1.00 0.00 C ATOM 76 C ALA A 5 7.276 1.938 -2.345 1.00 0.00 C ATOM 77 O ALA A 5 8.248 1.884 -1.614 1.00 0.00 O ATOM 78 CB ALA A 5 4.972 1.251 -1.646 1.00 0.00 C ATOM 0 H ALA A 5 6.051 -0.821 -0.998 1.00 0.00 H new ATOM 0 HA ALA A 5 6.067 0.564 -3.426 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.558 2.130 -2.140 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.239 0.445 -1.665 1.00 0.00 H new ATOM 0 HB3 ALA A 5 5.214 1.497 -0.612 1.00 0.00 H new ATOM 84 N ARG A 6 7.057 2.967 -3.117 1.00 0.00 N ATOM 85 CA ARG A 6 8.002 4.112 -3.130 1.00 0.00 C ATOM 86 C ARG A 6 7.739 5.058 -1.945 1.00 0.00 C ATOM 87 O ARG A 6 8.148 6.204 -1.963 1.00 0.00 O ATOM 88 CB ARG A 6 7.736 4.817 -4.467 1.00 0.00 C ATOM 89 CG ARG A 6 6.291 5.343 -4.514 1.00 0.00 C ATOM 90 CD ARG A 6 6.297 6.874 -4.531 1.00 0.00 C ATOM 91 NE ARG A 6 6.133 7.240 -5.970 1.00 0.00 N ATOM 92 CZ ARG A 6 4.964 7.144 -6.576 1.00 0.00 C ATOM 93 NH1 ARG A 6 3.898 6.702 -5.947 1.00 0.00 N ATOM 94 NH2 ARG A 6 4.866 7.488 -7.830 1.00 0.00 N ATOM 0 H ARG A 6 6.257 3.061 -3.743 1.00 0.00 H new ATOM 0 HA ARG A 6 9.039 3.792 -3.032 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.435 5.643 -4.596 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.905 4.124 -5.291 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.784 4.962 -5.401 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.734 4.982 -3.649 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.487 7.280 -3.925 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.228 7.271 -4.126 1.00 0.00 H new ATOM 0 HE ARG A 6 6.942 7.571 -6.496 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.962 6.424 -4.968 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.006 6.637 -6.438 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.687 7.827 -8.332 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.968 7.418 -8.309 1.00 0.00 H new ATOM 108 N ILE A 7 7.052 4.597 -0.920 1.00 0.00 N ATOM 109 CA ILE A 7 6.759 5.469 0.242 1.00 0.00 C ATOM 110 C ILE A 7 6.995 4.700 1.534 1.00 0.00 C ATOM 111 O ILE A 7 6.756 3.514 1.586 1.00 0.00 O ATOM 112 CB ILE A 7 5.271 5.809 0.095 1.00 0.00 C ATOM 113 CG1 ILE A 7 4.833 6.775 1.228 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.444 4.513 0.121 1.00 0.00 C ATOM 115 CD1 ILE A 7 4.549 6.039 2.557 1.00 0.00 C ATOM 0 H ILE A 7 6.685 3.648 -0.849 1.00 0.00 H new ATOM 0 HA ILE A 7 7.389 6.358 0.274 1.00 0.00 H new ATOM 0 HB ILE A 7 5.101 6.309 -0.858 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.613 7.519 1.388 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.938 7.313 0.916 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.386 4.754 0.017 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.752 3.868 -0.702 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.607 3.997 1.067 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.247 6.761 3.315 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.749 5.313 2.407 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.450 5.523 2.887 1.00 0.00 H new ATOM 127 N LYS A 8 7.400 5.382 2.579 1.00 0.00 N ATOM 128 CA LYS A 8 7.603 4.729 3.919 1.00 0.00 C ATOM 129 C LYS A 8 8.652 3.596 3.890 1.00 0.00 C ATOM 130 O LYS A 8 9.620 3.629 4.625 1.00 0.00 O ATOM 131 CB LYS A 8 6.197 4.195 4.315 1.00 0.00 C ATOM 132 CG LYS A 8 6.287 3.229 5.508 1.00 0.00 C ATOM 133 CD LYS A 8 5.031 3.362 6.371 1.00 0.00 C ATOM 134 CE LYS A 8 5.054 4.706 7.104 1.00 0.00 C ATOM 135 NZ LYS A 8 5.698 4.415 8.415 1.00 0.00 N ATOM 0 H LYS A 8 7.603 6.381 2.563 1.00 0.00 H new ATOM 0 HA LYS A 8 8.001 5.440 4.643 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.545 5.031 4.569 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.745 3.685 3.464 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.389 2.204 5.152 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.174 3.450 6.102 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.140 3.291 5.748 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.983 2.544 7.090 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.617 5.452 6.544 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.047 5.101 7.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.751 5.288 8.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.136 3.706 8.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.658 4.047 8.256 1.00 0.00 H new ATOM 149 N GLY A 9 8.428 2.574 3.112 1.00 0.00 N ATOM 150 CA GLY A 9 9.350 1.414 3.098 1.00 0.00 C ATOM 151 C GLY A 9 8.720 0.346 3.996 1.00 0.00 C ATOM 152 O GLY A 9 9.403 -0.439 4.625 1.00 0.00 O ATOM 0 H GLY A 9 7.633 2.496 2.478 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.485 1.038 2.084 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.336 1.698 3.466 1.00 0.00 H new ATOM 156 N ARG A 10 7.402 0.326 4.060 1.00 0.00 N ATOM 157 CA ARG A 10 6.701 -0.675 4.920 1.00 0.00 C ATOM 158 C ARG A 10 7.042 -2.098 4.448 1.00 0.00 C ATOM 159 O ARG A 10 6.878 -3.052 5.181 1.00 0.00 O ATOM 160 CB ARG A 10 5.189 -0.363 4.754 1.00 0.00 C ATOM 161 CG ARG A 10 4.345 -1.559 5.209 1.00 0.00 C ATOM 162 CD ARG A 10 2.855 -1.205 5.137 1.00 0.00 C ATOM 163 NE ARG A 10 2.291 -1.634 6.455 1.00 0.00 N ATOM 164 CZ ARG A 10 2.140 -2.909 6.757 1.00 0.00 C ATOM 165 NH1 ARG A 10 2.476 -3.860 5.915 1.00 0.00 N ATOM 166 NH2 ARG A 10 1.645 -3.234 7.919 1.00 0.00 N ATOM 0 H ARG A 10 6.788 0.962 3.551 1.00 0.00 H new ATOM 0 HA ARG A 10 7.000 -0.617 5.967 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.927 0.519 5.338 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.971 -0.131 3.711 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.553 -2.423 4.578 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.613 -1.837 6.228 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.710 -0.137 4.975 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.366 -1.722 4.311 1.00 0.00 H new ATOM 0 HE ARG A 10 2.017 -0.925 7.135 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.864 -3.620 5.003 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.349 -4.838 6.174 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.380 -2.506 8.582 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.523 -4.216 8.165 1.00 0.00 H new ATOM 180 N THR A 11 7.484 -2.234 3.212 1.00 0.00 N ATOM 181 CA THR A 11 7.831 -3.572 2.607 1.00 0.00 C ATOM 182 C THR A 11 6.572 -4.293 2.080 1.00 0.00 C ATOM 183 O THR A 11 6.666 -5.205 1.298 1.00 0.00 O ATOM 184 CB THR A 11 8.623 -4.390 3.665 1.00 0.00 C ATOM 185 OG1 THR A 11 9.764 -4.968 3.048 1.00 0.00 O ATOM 186 CG2 THR A 11 7.757 -5.502 4.259 1.00 0.00 C ATOM 0 H THR A 11 7.623 -1.447 2.578 1.00 0.00 H new ATOM 0 HA THR A 11 8.466 -3.446 1.730 1.00 0.00 H new ATOM 0 HB THR A 11 8.924 -3.718 4.469 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.268 -5.484 3.711 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.335 -6.059 4.996 1.00 0.00 H new ATOM 0 HG22 THR A 11 6.882 -5.064 4.739 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.436 -6.176 3.465 1.00 0.00 H new ATOM 194 N PHE A 12 5.411 -3.853 2.471 1.00 0.00 N ATOM 195 CA PHE A 12 4.129 -4.434 1.973 1.00 0.00 C ATOM 196 C PHE A 12 4.125 -5.967 1.917 1.00 0.00 C ATOM 197 O PHE A 12 4.753 -6.581 1.077 1.00 0.00 O ATOM 198 CB PHE A 12 4.015 -3.812 0.592 1.00 0.00 C ATOM 199 CG PHE A 12 3.819 -2.330 0.777 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.917 -1.503 1.064 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.545 -1.790 0.683 1.00 0.00 C ATOM 202 CE1 PHE A 12 4.726 -0.126 1.249 1.00 0.00 C ATOM 203 CE2 PHE A 12 2.356 -0.422 0.866 1.00 0.00 C ATOM 204 CZ PHE A 12 3.445 0.410 1.148 1.00 0.00 C ATOM 0 H PHE A 12 5.291 -3.090 3.137 1.00 0.00 H new ATOM 0 HA PHE A 12 3.288 -4.218 2.632 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.913 -4.010 0.007 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.177 -4.244 0.045 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.907 -1.927 1.142 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.701 -2.429 0.468 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.567 0.515 1.468 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.364 -0.002 0.790 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.292 1.470 1.288 1.00 0.00 H new ATOM 214 N SER A 13 3.385 -6.583 2.804 1.00 0.00 N ATOM 215 CA SER A 13 3.297 -8.084 2.827 1.00 0.00 C ATOM 216 C SER A 13 3.003 -8.629 1.423 1.00 0.00 C ATOM 217 O SER A 13 3.379 -9.736 1.083 1.00 0.00 O ATOM 218 CB SER A 13 2.138 -8.399 3.774 1.00 0.00 C ATOM 219 OG SER A 13 2.157 -9.785 4.092 1.00 0.00 O ATOM 0 H SER A 13 2.833 -6.111 3.520 1.00 0.00 H new ATOM 0 HA SER A 13 4.231 -8.542 3.153 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.224 -7.804 4.683 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.189 -8.134 3.308 1.00 0.00 H new ATOM 0 HG SER A 13 1.417 -9.991 4.700 1.00 0.00 H new ATOM 225 N ASN A 14 2.345 -7.845 0.606 1.00 0.00 N ATOM 226 CA ASN A 14 2.030 -8.283 -0.786 1.00 0.00 C ATOM 227 C ASN A 14 1.423 -7.118 -1.571 1.00 0.00 C ATOM 228 O ASN A 14 1.516 -5.974 -1.165 1.00 0.00 O ATOM 229 CB ASN A 14 1.017 -9.419 -0.639 1.00 0.00 C ATOM 230 CG ASN A 14 1.216 -10.434 -1.766 1.00 0.00 C ATOM 231 OD1 ASN A 14 0.650 -10.295 -2.832 1.00 0.00 O ATOM 232 ND2 ASN A 14 2.004 -11.457 -1.575 1.00 0.00 N ATOM 0 H ASN A 14 2.010 -6.912 0.847 1.00 0.00 H new ATOM 0 HA ASN A 14 2.919 -8.610 -1.326 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.140 -9.906 0.328 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.003 -9.021 -0.669 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.144 -12.139 -2.320 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.480 -11.574 -0.680 1.00 0.00 H new ATOM 239 N GLU A 15 0.804 -7.397 -2.690 1.00 0.00 N ATOM 240 CA GLU A 15 0.189 -6.304 -3.502 1.00 0.00 C ATOM 241 C GLU A 15 -1.081 -5.796 -2.823 1.00 0.00 C ATOM 242 O GLU A 15 -1.436 -4.638 -2.930 1.00 0.00 O ATOM 243 CB GLU A 15 -0.134 -6.940 -4.855 1.00 0.00 C ATOM 244 CG GLU A 15 -0.536 -5.851 -5.850 1.00 0.00 C ATOM 245 CD GLU A 15 -1.334 -6.474 -6.997 1.00 0.00 C ATOM 246 OE1 GLU A 15 -2.091 -7.395 -6.734 1.00 0.00 O ATOM 247 OE2 GLU A 15 -1.174 -6.023 -8.119 1.00 0.00 O ATOM 0 H GLU A 15 0.698 -8.335 -3.076 1.00 0.00 H new ATOM 0 HA GLU A 15 0.853 -5.447 -3.611 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.733 -7.486 -5.228 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.942 -7.663 -4.745 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.134 -5.089 -5.349 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.352 -5.354 -6.239 1.00 0.00 H new ATOM 254 N LYS A 16 -1.758 -6.661 -2.125 1.00 0.00 N ATOM 255 CA LYS A 16 -3.009 -6.258 -1.423 1.00 0.00 C ATOM 256 C LYS A 16 -2.694 -5.234 -0.326 1.00 0.00 C ATOM 257 O LYS A 16 -3.527 -4.424 0.032 1.00 0.00 O ATOM 258 CB LYS A 16 -3.567 -7.545 -0.814 1.00 0.00 C ATOM 259 CG LYS A 16 -4.112 -8.443 -1.928 1.00 0.00 C ATOM 260 CD LYS A 16 -5.622 -8.230 -2.070 1.00 0.00 C ATOM 261 CE LYS A 16 -6.291 -9.550 -2.458 1.00 0.00 C ATOM 262 NZ LYS A 16 -7.605 -9.159 -3.040 1.00 0.00 N ATOM 0 H LYS A 16 -1.497 -7.640 -2.009 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.725 -5.790 -2.099 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.786 -8.067 -0.261 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.358 -7.310 -0.102 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.613 -8.215 -2.870 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.902 -9.488 -1.701 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.038 -7.862 -1.132 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.823 -7.472 -2.827 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.688 -10.101 -3.180 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.420 -10.197 -1.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.124 -10.012 -3.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.160 -8.642 -2.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.450 -8.549 -3.868 1.00 0.00 H new ATOM 276 N GLU A 17 -1.495 -5.261 0.204 1.00 0.00 N ATOM 277 CA GLU A 17 -1.126 -4.281 1.272 1.00 0.00 C ATOM 278 C GLU A 17 -1.075 -2.879 0.686 1.00 0.00 C ATOM 279 O GLU A 17 -1.508 -1.925 1.306 1.00 0.00 O ATOM 280 CB GLU A 17 0.272 -4.682 1.744 1.00 0.00 C ATOM 281 CG GLU A 17 0.449 -4.288 3.212 1.00 0.00 C ATOM 282 CD GLU A 17 -0.518 -5.091 4.084 1.00 0.00 C ATOM 283 OE1 GLU A 17 -0.159 -6.188 4.478 1.00 0.00 O ATOM 284 OE2 GLU A 17 -1.603 -4.595 4.343 1.00 0.00 O ATOM 0 H GLU A 17 -0.759 -5.917 -0.056 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.849 -4.286 2.088 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.413 -5.756 1.625 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.029 -4.192 1.131 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.476 -4.473 3.526 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.265 -3.221 3.336 1.00 0.00 H new ATOM 291 N LEU A 18 -0.545 -2.744 -0.506 1.00 0.00 N ATOM 292 CA LEU A 18 -0.460 -1.394 -1.130 1.00 0.00 C ATOM 293 C LEU A 18 -1.856 -0.811 -1.276 1.00 0.00 C ATOM 294 O LEU A 18 -2.046 0.363 -1.138 1.00 0.00 O ATOM 295 CB LEU A 18 0.205 -1.589 -2.497 1.00 0.00 C ATOM 296 CG LEU A 18 1.612 -0.972 -2.484 1.00 0.00 C ATOM 297 CD1 LEU A 18 2.270 -1.181 -3.847 1.00 0.00 C ATOM 298 CD2 LEU A 18 1.531 0.536 -2.186 1.00 0.00 C ATOM 0 H LEU A 18 -0.170 -3.508 -1.068 1.00 0.00 H new ATOM 0 HA LEU A 18 0.119 -0.699 -0.522 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.266 -2.651 -2.734 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.399 -1.123 -3.275 1.00 0.00 H new ATOM 0 HG LEU A 18 2.203 -1.457 -1.707 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.268 -0.744 -3.840 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.343 -2.248 -4.056 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.669 -0.700 -4.619 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.535 0.960 -2.180 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.934 1.027 -2.955 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.066 0.690 -1.212 1.00 0.00 H new ATOM 310 N ARG A 19 -2.841 -1.632 -1.518 1.00 0.00 N ATOM 311 CA ARG A 19 -4.236 -1.103 -1.634 1.00 0.00 C ATOM 312 C ARG A 19 -4.631 -0.441 -0.313 1.00 0.00 C ATOM 313 O ARG A 19 -4.768 0.764 -0.222 1.00 0.00 O ATOM 314 CB ARG A 19 -5.099 -2.333 -1.892 1.00 0.00 C ATOM 315 CG ARG A 19 -4.871 -2.825 -3.317 1.00 0.00 C ATOM 316 CD ARG A 19 -5.865 -2.137 -4.246 1.00 0.00 C ATOM 317 NE ARG A 19 -5.095 -1.022 -4.882 1.00 0.00 N ATOM 318 CZ ARG A 19 -5.704 0.018 -5.417 1.00 0.00 C ATOM 319 NH1 ARG A 19 -7.014 0.113 -5.440 1.00 0.00 N ATOM 320 NH2 ARG A 19 -4.987 0.974 -5.942 1.00 0.00 N ATOM 0 H ARG A 19 -2.745 -2.640 -1.640 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.346 -0.359 -2.423 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.851 -3.120 -1.180 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.151 -2.090 -1.744 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.850 -2.608 -3.631 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.997 -3.907 -3.366 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.249 -2.829 -4.996 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.724 -1.758 -3.693 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.076 -1.068 -4.902 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.586 -0.629 -5.037 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.459 0.929 -5.860 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.969 0.911 -5.935 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.445 1.784 -6.359 1.00 0.00 H new ATOM 334 N ASP A 20 -4.788 -1.230 0.715 1.00 0.00 N ATOM 335 CA ASP A 20 -5.148 -0.675 2.063 1.00 0.00 C ATOM 336 C ASP A 20 -4.165 0.430 2.459 1.00 0.00 C ATOM 337 O ASP A 20 -4.508 1.356 3.170 1.00 0.00 O ATOM 338 CB ASP A 20 -5.033 -1.862 3.021 1.00 0.00 C ATOM 339 CG ASP A 20 -6.260 -2.764 2.869 1.00 0.00 C ATOM 340 OD1 ASP A 20 -7.339 -2.327 3.231 1.00 0.00 O ATOM 341 OD2 ASP A 20 -6.097 -3.876 2.393 1.00 0.00 O ATOM 0 H ASP A 20 -4.683 -2.244 0.684 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.145 -0.234 2.076 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.125 -2.427 2.809 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.955 -1.507 4.049 1.00 0.00 H new ATOM 346 N PHE A 21 -2.950 0.340 1.986 1.00 0.00 N ATOM 347 CA PHE A 21 -1.936 1.384 2.309 1.00 0.00 C ATOM 348 C PHE A 21 -2.156 2.617 1.431 1.00 0.00 C ATOM 349 O PHE A 21 -2.214 3.736 1.900 1.00 0.00 O ATOM 350 CB PHE A 21 -0.595 0.765 1.959 1.00 0.00 C ATOM 351 CG PHE A 21 0.475 1.634 2.556 1.00 0.00 C ATOM 352 CD1 PHE A 21 0.765 1.538 3.917 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.150 2.558 1.759 1.00 0.00 C ATOM 354 CE1 PHE A 21 1.733 2.369 4.490 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.124 3.388 2.329 1.00 0.00 C ATOM 356 CZ PHE A 21 2.412 3.296 3.695 1.00 0.00 C ATOM 0 H PHE A 21 -2.616 -0.415 1.387 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.997 1.693 3.353 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.527 -0.250 2.351 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.475 0.698 0.878 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.241 0.820 4.530 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.923 2.633 0.706 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.955 2.294 5.544 1.00 0.00 H new ATOM 0 HE2 PHE A 21 2.653 4.100 1.713 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.158 3.941 4.135 1.00 0.00 H new ATOM 366 N LEU A 22 -2.263 2.402 0.144 1.00 0.00 N ATOM 367 CA LEU A 22 -2.461 3.519 -0.824 1.00 0.00 C ATOM 368 C LEU A 22 -3.610 4.426 -0.386 1.00 0.00 C ATOM 369 O LEU A 22 -3.628 5.605 -0.691 1.00 0.00 O ATOM 370 CB LEU A 22 -2.766 2.832 -2.153 1.00 0.00 C ATOM 371 CG LEU A 22 -1.441 2.389 -2.776 1.00 0.00 C ATOM 372 CD1 LEU A 22 -1.711 1.252 -3.757 1.00 0.00 C ATOM 373 CD2 LEU A 22 -0.769 3.568 -3.494 1.00 0.00 C ATOM 0 H LEU A 22 -2.220 1.477 -0.284 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.586 4.166 -0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.418 1.973 -1.996 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.292 3.514 -2.822 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.767 2.041 -1.993 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.772 0.929 -4.207 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.167 0.415 -3.228 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.387 1.599 -4.538 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.173 3.238 -3.932 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.426 3.937 -4.281 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.576 4.367 -2.779 1.00 0.00 H new ATOM 385 N GLU A 23 -4.549 3.891 0.349 1.00 0.00 N ATOM 386 CA GLU A 23 -5.676 4.734 0.831 1.00 0.00 C ATOM 387 C GLU A 23 -5.131 5.732 1.845 1.00 0.00 C ATOM 388 O GLU A 23 -5.444 6.907 1.811 1.00 0.00 O ATOM 389 CB GLU A 23 -6.664 3.769 1.480 1.00 0.00 C ATOM 390 CG GLU A 23 -7.769 3.419 0.481 1.00 0.00 C ATOM 391 CD GLU A 23 -7.346 2.200 -0.341 1.00 0.00 C ATOM 392 OE1 GLU A 23 -7.248 1.128 0.232 1.00 0.00 O ATOM 393 OE2 GLU A 23 -7.129 2.359 -1.532 1.00 0.00 O ATOM 0 H GLU A 23 -4.582 2.912 0.634 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.162 5.299 0.035 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.148 2.864 1.799 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -7.096 4.221 2.373 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.699 3.210 1.010 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.960 4.266 -0.177 1.00 0.00 H new ATOM 400 N THR A 24 -4.273 5.272 2.716 1.00 0.00 N ATOM 401 CA THR A 24 -3.643 6.189 3.710 1.00 0.00 C ATOM 402 C THR A 24 -2.258 6.558 3.181 1.00 0.00 C ATOM 403 O THR A 24 -1.260 6.462 3.867 1.00 0.00 O ATOM 404 CB THR A 24 -3.551 5.392 5.020 1.00 0.00 C ATOM 405 OG1 THR A 24 -2.921 6.190 6.011 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.742 4.108 4.809 1.00 0.00 C ATOM 0 H THR A 24 -3.980 4.297 2.782 1.00 0.00 H new ATOM 0 HA THR A 24 -4.204 7.109 3.875 1.00 0.00 H new ATOM 0 HB THR A 24 -4.557 5.124 5.343 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.104 6.586 5.642 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.686 3.555 5.747 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.228 3.492 4.053 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.735 4.363 4.478 1.00 0.00 H new ATOM 414 N PHE A 25 -2.208 6.945 1.934 1.00 0.00 N ATOM 415 CA PHE A 25 -0.914 7.291 1.286 1.00 0.00 C ATOM 416 C PHE A 25 -1.138 8.397 0.256 1.00 0.00 C ATOM 417 O PHE A 25 -0.460 9.407 0.246 1.00 0.00 O ATOM 418 CB PHE A 25 -0.504 5.968 0.615 1.00 0.00 C ATOM 419 CG PHE A 25 0.711 6.095 -0.302 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.530 7.238 -0.313 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.006 5.031 -1.164 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.630 7.305 -1.180 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.100 5.099 -2.030 1.00 0.00 C ATOM 424 CZ PHE A 25 2.913 6.236 -2.039 1.00 0.00 C ATOM 0 H PHE A 25 -3.024 7.037 1.329 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.153 7.665 1.971 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.289 5.230 1.388 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.346 5.588 0.037 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.312 8.065 0.347 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.382 4.150 -1.159 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.260 8.182 -1.185 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.317 4.274 -2.692 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.759 6.290 -2.708 1.00 0.00 H new