USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 7 CYS SG : rot -173:sc= 0.0874 USER MOD Set 1.2: A 10 CYS SG : rot -105:sc= 0.642 USER MOD Set 1.3: A 14 ASN : amide:sc= -0.0584 K(o=2.5,f=1.8) USER MOD Set 1.4: A 21 CYS SG : rot 166:sc= 1.11 USER MOD Set 1.5: A 24 CYS SG : rot -51:sc= 0.753 USER MOD Single : A 8 ASN : amide:sc= -0.298 K(o=-0.3,f=-2.1!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N GLU A 3 4.450 -2.808 -3.853 1.00 -0.73 N ATOM 50 CA GLU A 3 5.447 -2.707 -4.910 1.00 0.36 C ATOM 51 C GLU A 3 4.838 -1.939 -6.100 1.00 0.57 C ATOM 52 O GLU A 3 4.652 -2.489 -7.184 1.00 -0.57 O ATOM 53 CB GLU A 3 5.980 -4.126 -5.241 1.00 0.00 C ATOM 54 CG GLU A 3 7.391 -4.173 -5.849 1.00 -0.11 C ATOM 55 CD GLU A 3 7.495 -4.898 -7.202 1.00 0.91 C ATOM 56 OE1 GLU A 3 6.491 -4.829 -7.942 1.00 -0.90 O ATOM 57 OE2 GLU A 3 8.534 -5.543 -7.474 1.00 -0.90 O ATOM 0 HA GLU A 3 6.320 -2.131 -4.602 1.00 0.36 H new ATOM 0 HB2 GLU A 3 5.976 -4.720 -4.327 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.288 -4.604 -5.934 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.750 -3.151 -5.973 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 8.059 -4.662 -5.140 1.00 -0.11 H new ATOM 64 N ASP A 4 4.512 -0.655 -5.880 1.00 -0.73 N ATOM 65 CA ASP A 4 3.930 0.237 -6.883 1.00 0.36 C ATOM 66 C ASP A 4 4.393 1.683 -6.621 1.00 0.57 C ATOM 67 O ASP A 4 5.078 1.959 -5.635 1.00 -0.57 O ATOM 68 CB ASP A 4 2.390 0.152 -6.853 1.00 -0.11 C ATOM 69 CG ASP A 4 1.828 -1.268 -6.939 1.00 0.91 C ATOM 70 OD1 ASP A 4 1.717 -1.784 -8.068 1.00 -0.90 O ATOM 71 OD2 ASP A 4 1.490 -1.800 -5.854 1.00 -0.90 O ATOM 0 H ASP A 4 4.651 -0.202 -4.977 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.269 -0.072 -7.872 1.00 0.36 H new ATOM 0 HB2 ASP A 4 2.032 0.615 -5.934 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 1.991 0.737 -7.681 1.00 -0.11 H new ATOM 76 N TRP A 5 4.022 2.614 -7.506 1.00 -0.73 N ATOM 77 CA TRP A 5 4.281 4.048 -7.385 1.00 0.36 C ATOM 78 C TRP A 5 3.150 4.846 -8.042 1.00 0.57 C ATOM 79 O TRP A 5 2.351 4.275 -8.779 1.00 -0.57 O ATOM 80 CB TRP A 5 5.630 4.374 -8.035 1.00 0.18 C ATOM 81 CG TRP A 5 5.754 3.960 -9.469 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.266 2.790 -9.900 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.316 4.656 -10.673 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.218 2.728 -11.274 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.665 3.869 -11.810 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.655 5.875 -10.918 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.406 4.293 -13.122 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.341 6.286 -12.222 1.00 -0.15 C ATOM 89 CH2 TRP A 5 4.736 5.507 -13.315 1.00 -0.15 C ATOM 0 H TRP A 5 3.514 2.378 -8.358 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.320 4.326 -6.332 1.00 0.36 H new ATOM 0 HB2 TRP A 5 5.800 5.448 -7.966 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.420 3.889 -7.462 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.657 2.013 -9.260 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.550 1.937 -11.825 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.384 6.507 -10.085 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 5.717 3.695 -13.966 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 3.794 7.204 -12.382 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 4.522 5.846 -14.318 1.00 -0.15 H new ATOM 100 N LEU A 6 3.096 6.162 -7.791 1.00 -0.73 N ATOM 101 CA LEU A 6 2.073 7.065 -8.318 1.00 0.36 C ATOM 102 C LEU A 6 2.730 8.163 -9.170 1.00 0.57 C ATOM 103 O LEU A 6 3.766 8.709 -8.784 1.00 -0.57 O ATOM 104 CB LEU A 6 1.210 7.578 -7.149 1.00 0.00 C ATOM 105 CG LEU A 6 1.788 8.787 -6.374 1.00 0.00 C ATOM 106 CD1 LEU A 6 1.394 10.129 -7.029 1.00 0.00 C ATOM 107 CD2 LEU A 6 1.340 8.747 -4.907 1.00 0.00 C ATOM 0 H LEU A 6 3.781 6.635 -7.201 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.393 6.549 -8.996 1.00 0.36 H new ATOM 0 HB2 LEU A 6 0.229 7.853 -7.538 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.056 6.759 -6.447 1.00 0.00 H new ATOM 0 HG LEU A 6 2.875 8.714 -6.411 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.819 10.953 -6.455 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.776 10.162 -8.049 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.308 10.221 -7.046 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.755 9.604 -4.376 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.252 8.782 -4.858 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.695 7.827 -4.443 1.00 0.00 H new ATOM 119 N CYS A 7 2.167 8.440 -10.354 1.00 -0.73 N ATOM 120 CA CYS A 7 2.692 9.433 -11.281 1.00 0.36 C ATOM 121 C CYS A 7 2.596 10.827 -10.661 1.00 0.57 C ATOM 122 O CYS A 7 1.591 11.175 -10.048 1.00 -0.57 O ATOM 123 CB CYS A 7 1.935 9.384 -12.615 1.00 0.05 C ATOM 124 SG CYS A 7 2.875 10.322 -13.856 1.00 -1.05 S ATOM 0 H CYS A 7 1.326 7.972 -10.692 1.00 -0.73 H new ATOM 0 HA CYS A 7 3.740 9.207 -11.479 1.00 0.36 H new ATOM 0 HB2 CYS A 7 1.808 8.351 -12.939 1.00 0.05 H new ATOM 0 HB3 CYS A 7 0.937 9.807 -12.499 1.00 0.05 H new ATOM 0 HG CYS A 7 2.182 10.406 -14.953 1.00 -1.05 H new ATOM 129 N ASN A 8 3.643 11.632 -10.836 1.00 -0.73 N ATOM 130 CA ASN A 8 3.723 12.995 -10.318 1.00 0.36 C ATOM 131 C ASN A 8 3.046 14.022 -11.247 1.00 0.57 C ATOM 132 O ASN A 8 3.321 15.218 -11.138 1.00 -0.57 O ATOM 133 CB ASN A 8 5.200 13.331 -10.051 1.00 0.06 C ATOM 134 CG ASN A 8 6.122 13.081 -11.250 1.00 0.57 C ATOM 135 OD1 ASN A 8 5.719 13.162 -12.409 1.00 -0.57 O ATOM 136 ND2 ASN A 8 7.378 12.748 -10.965 1.00 -0.80 N ATOM 0 H ASN A 8 4.476 11.348 -11.352 1.00 -0.73 H new ATOM 0 HA ASN A 8 3.166 13.053 -9.383 1.00 0.36 H new ATOM 0 HB2 ASN A 8 5.277 14.378 -9.759 1.00 0.06 H new ATOM 0 HB3 ASN A 8 5.550 12.738 -9.206 1.00 0.06 H new ATOM 0 HD21 ASN A 8 8.037 12.551 -11.718 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 7.682 12.689 -9.993 1.00 -0.80 H new ATOM 143 N LYS A 9 2.152 13.570 -12.139 1.00 -0.73 N ATOM 144 CA LYS A 9 1.492 14.404 -13.137 1.00 0.36 C ATOM 145 C LYS A 9 -0.015 14.138 -13.100 1.00 0.57 C ATOM 146 O LYS A 9 -0.782 15.036 -12.755 1.00 -0.57 O ATOM 147 CB LYS A 9 2.138 14.165 -14.519 1.00 0.00 C ATOM 148 CG LYS A 9 2.576 15.453 -15.235 1.00 0.00 C ATOM 149 CD LYS A 9 1.476 16.228 -15.977 1.00 0.00 C ATOM 150 CE LYS A 9 0.561 17.064 -15.075 1.00 0.50 C ATOM 151 NZ LYS A 9 0.045 18.243 -15.795 1.00 -0.85 N ATOM 0 H LYS A 9 1.866 12.592 -12.182 1.00 -0.73 H new ATOM 0 HA LYS A 9 1.626 15.463 -12.918 1.00 0.36 H new ATOM 0 HB2 LYS A 9 3.006 13.517 -14.396 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.429 13.632 -15.153 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.025 16.118 -14.498 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.357 15.197 -15.951 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.945 16.888 -16.707 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.864 15.519 -16.535 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.272 16.452 -14.728 1.00 0.50 H new ATOM 0 HE3 LYS A 9 1.111 17.385 -14.190 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 -0.572 18.793 -15.163 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 0.841 18.836 -16.105 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 -0.499 17.932 -16.625 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.432 12.912 -13.441 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.829 12.490 -13.454 1.00 0.36 C ATOM 167 C CYS A 10 -2.267 11.781 -12.163 1.00 0.57 C ATOM 168 O CYS A 10 -3.451 11.468 -12.031 1.00 -0.57 O ATOM 169 CB CYS A 10 -2.048 11.568 -14.651 1.00 0.05 C ATOM 170 SG CYS A 10 -0.949 10.149 -14.522 1.00 -1.05 S ATOM 0 H CYS A 10 0.212 12.172 -13.721 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.441 13.389 -13.529 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -3.086 11.236 -14.683 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.857 12.107 -15.579 1.00 0.05 H new ATOM 0 HG CYS A 10 0.030 10.280 -15.368 1.00 -1.05 H new ATOM 175 N CYS A 11 -1.338 11.523 -11.228 1.00 -0.73 N ATOM 176 CA CYS A 11 -1.591 10.840 -9.958 1.00 0.36 C ATOM 177 C CYS A 11 -2.024 9.368 -10.131 1.00 0.57 C ATOM 178 O CYS A 11 -2.559 8.779 -9.191 1.00 -0.57 O ATOM 179 CB CYS A 11 -2.576 11.648 -9.089 1.00 0.23 C ATOM 180 SG CYS A 11 -2.155 13.415 -9.022 1.00 -0.41 S ATOM 0 H CYS A 11 -0.361 11.794 -11.343 1.00 -0.73 H new ATOM 0 HA CYS A 11 -0.640 10.793 -9.428 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -3.585 11.533 -9.486 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -2.583 11.241 -8.078 1.00 0.23 H new ATOM 0 HG CYS A 11 -3.020 14.039 -8.279 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.792 8.764 -11.311 1.00 -0.73 N ATOM 187 CA LEU A 12 -2.162 7.382 -11.614 1.00 0.36 C ATOM 188 C LEU A 12 -1.148 6.421 -10.978 1.00 0.57 C ATOM 189 O LEU A 12 0.056 6.630 -11.109 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.194 7.168 -13.139 1.00 0.00 C ATOM 191 CG LEU A 12 -2.759 5.778 -13.529 1.00 0.00 C ATOM 192 CD1 LEU A 12 -4.290 5.800 -13.670 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.066 5.181 -14.770 1.00 0.00 C ATOM 0 H LEU A 12 -1.334 9.237 -12.090 1.00 -0.73 H new ATOM 0 HA LEU A 12 -3.152 7.182 -11.205 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -2.802 7.947 -13.600 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.185 7.273 -13.539 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.526 5.107 -12.702 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.644 4.806 -13.944 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.738 6.096 -12.722 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.574 6.513 -14.444 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.502 4.208 -14.997 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.205 5.848 -15.621 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.001 5.064 -14.571 1.00 0.00 H new ATOM 205 N ASN A 13 -1.629 5.348 -10.332 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.769 4.275 -9.838 1.00 0.36 C ATOM 207 C ASN A 13 -0.214 3.411 -10.982 1.00 0.57 C ATOM 208 O ASN A 13 -0.831 3.306 -12.040 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.516 3.395 -8.822 1.00 0.06 C ATOM 210 CG ASN A 13 -0.746 3.326 -7.503 1.00 0.57 C ATOM 211 OD1 ASN A 13 -0.170 2.297 -7.165 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -0.724 4.433 -6.757 1.00 -0.80 N ATOM 0 H ASN A 13 -2.621 5.205 -10.141 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.076 4.749 -9.339 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -2.513 3.799 -8.647 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -1.645 2.391 -9.227 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -0.216 4.442 -5.873 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -1.215 5.270 -7.071 1.00 -0.80 H new ATOM 219 N ASN A 14 0.940 2.772 -10.754 1.00 -0.73 N ATOM 220 CA ASN A 14 1.621 1.905 -11.711 1.00 0.36 C ATOM 221 C ASN A 14 2.538 0.920 -10.983 1.00 0.57 C ATOM 222 O ASN A 14 3.077 1.242 -9.926 1.00 -0.57 O ATOM 223 CB ASN A 14 2.462 2.751 -12.679 1.00 0.06 C ATOM 224 CG ASN A 14 1.642 3.379 -13.805 1.00 0.57 C ATOM 225 OD1 ASN A 14 1.579 4.598 -13.927 1.00 -0.57 O ATOM 226 ND2 ASN A 14 1.013 2.552 -14.644 1.00 -0.80 N ATOM 0 H ASN A 14 1.438 2.850 -9.867 1.00 -0.73 H new ATOM 0 HA ASN A 14 0.866 1.349 -12.267 1.00 0.36 H new ATOM 0 HB2 ASN A 14 2.962 3.541 -12.119 1.00 0.06 H new ATOM 0 HB3 ASN A 14 3.242 2.126 -13.113 1.00 0.06 H new ATOM 0 HD21 ASN A 14 0.460 2.930 -15.414 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 1.085 1.543 -14.515 1.00 -0.80 H new ATOM 233 N PHE A 15 2.740 -0.267 -11.576 1.00 -0.73 N ATOM 234 CA PHE A 15 3.582 -1.326 -11.017 1.00 0.36 C ATOM 235 C PHE A 15 5.024 -0.845 -10.818 1.00 0.57 C ATOM 236 O PHE A 15 5.516 -0.038 -11.601 1.00 -0.57 O ATOM 237 CB PHE A 15 3.539 -2.579 -11.913 1.00 0.14 C ATOM 238 CG PHE A 15 2.943 -3.786 -11.215 1.00 -0.14 C ATOM 239 CD1 PHE A 15 1.556 -4.027 -11.280 1.00 -0.15 C ATOM 240 CD2 PHE A 15 3.767 -4.651 -10.468 1.00 -0.15 C ATOM 241 CE1 PHE A 15 1.001 -5.137 -10.619 1.00 -0.15 C ATOM 242 CE2 PHE A 15 3.210 -5.760 -9.807 1.00 -0.15 C ATOM 243 CZ PHE A 15 1.828 -6.006 -9.887 1.00 -0.15 C ATOM 0 H PHE A 15 2.316 -0.517 -12.469 1.00 -0.73 H new ATOM 0 HA PHE A 15 3.185 -1.590 -10.037 1.00 0.36 H new ATOM 0 HB2 PHE A 15 2.957 -2.359 -12.808 1.00 0.14 H new ATOM 0 HB3 PHE A 15 4.550 -2.819 -12.242 1.00 0.14 H new ATOM 0 HD1 PHE A 15 0.918 -3.358 -11.839 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 4.828 -4.462 -10.403 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 -0.062 -5.322 -10.674 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 3.844 -6.423 -9.237 1.00 -0.15 H new ATOM 0 HZ PHE A 15 1.402 -6.863 -9.386 1.00 -0.15 H new ATOM 253 N ARG A 16 5.723 -1.344 -9.790 1.00 -0.73 N ATOM 254 CA ARG A 16 7.134 -1.011 -9.572 1.00 0.36 C ATOM 255 C ARG A 16 8.024 -1.480 -10.724 1.00 0.57 C ATOM 256 O ARG A 16 9.016 -0.815 -11.018 1.00 -0.57 O ATOM 257 CB ARG A 16 7.642 -1.555 -8.230 1.00 0.00 C ATOM 258 CG ARG A 16 7.730 -0.470 -7.140 1.00 0.00 C ATOM 259 CD ARG A 16 9.174 -0.067 -6.817 1.00 0.33 C ATOM 260 NE ARG A 16 9.673 -0.751 -5.612 1.00 -0.84 N ATOM 261 CZ ARG A 16 10.784 -0.413 -4.937 1.00 1.20 C ATOM 262 NH1 ARG A 16 11.603 0.545 -5.388 1.00 -0.97 N ATOM 263 NH2 ARG A 16 11.078 -1.031 -3.788 1.00 -0.97 N ATOM 0 H ARG A 16 5.332 -1.981 -9.096 1.00 -0.73 H new ATOM 0 HA ARG A 16 7.195 0.077 -9.538 1.00 0.36 H new ATOM 0 HB2 ARG A 16 6.978 -2.351 -7.891 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.627 -2.000 -8.373 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.176 0.411 -7.465 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.247 -0.833 -6.233 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.817 -0.306 -7.664 1.00 0.33 H new ATOM 0 HD3 ARG A 16 9.227 1.012 -6.671 1.00 0.33 H new ATOM 0 HE ARG A 16 9.133 -1.543 -5.263 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 11.388 1.032 -6.258 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 12.442 0.788 -4.862 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 10.459 -1.757 -3.426 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 11.921 -0.776 -3.273 1.00 -0.97 H new ATOM 277 N LYS A 17 7.661 -2.592 -11.380 1.00 -0.73 N ATOM 278 CA LYS A 17 8.319 -3.065 -12.591 1.00 0.36 C ATOM 279 C LYS A 17 8.215 -2.049 -13.741 1.00 0.57 C ATOM 280 O LYS A 17 9.112 -2.020 -14.586 1.00 -0.57 O ATOM 281 CB LYS A 17 7.724 -4.423 -12.995 1.00 0.00 C ATOM 282 CG LYS A 17 8.310 -4.953 -14.315 1.00 0.00 C ATOM 283 CD LYS A 17 7.742 -6.329 -14.657 1.00 0.00 C ATOM 284 CE LYS A 17 8.079 -6.681 -16.107 1.00 0.50 C ATOM 285 NZ LYS A 17 7.442 -7.945 -16.507 1.00 -0.85 N ATOM 0 H LYS A 17 6.893 -3.190 -11.075 1.00 -0.73 H new ATOM 0 HA LYS A 17 9.382 -3.184 -12.380 1.00 0.36 H new ATOM 0 HB2 LYS A 17 7.909 -5.148 -12.202 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.643 -4.328 -13.094 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.088 -4.254 -15.121 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.395 -5.014 -14.236 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.155 -7.081 -13.985 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.661 -6.333 -14.514 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.747 -5.879 -16.766 1.00 0.50 H new ATOM 0 HE3 LYS A 17 9.160 -6.762 -16.223 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 7.687 -8.160 -17.495 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 7.778 -8.713 -15.892 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 6.410 -7.857 -16.418 1.00 -0.85 H new ATOM 299 N ARG A 18 7.139 -1.242 -13.797 1.00 -0.73 N ATOM 300 CA ARG A 18 6.932 -0.250 -14.849 1.00 0.36 C ATOM 301 C ARG A 18 8.115 0.725 -14.925 1.00 0.57 C ATOM 302 O ARG A 18 8.882 0.882 -13.973 1.00 -0.57 O ATOM 303 CB ARG A 18 5.626 0.548 -14.640 1.00 0.00 C ATOM 304 CG ARG A 18 4.823 0.776 -15.929 1.00 0.00 C ATOM 305 CD ARG A 18 3.617 -0.173 -15.973 1.00 0.33 C ATOM 306 NE ARG A 18 3.057 -0.290 -17.326 1.00 -0.84 N ATOM 307 CZ ARG A 18 3.583 -1.027 -18.319 1.00 1.20 C ATOM 308 NH1 ARG A 18 4.699 -1.748 -18.138 1.00 -0.97 N ATOM 309 NH2 ARG A 18 2.984 -1.042 -19.513 1.00 -0.97 N ATOM 0 H ARG A 18 6.389 -1.266 -13.106 1.00 -0.73 H new ATOM 0 HA ARG A 18 6.854 -0.800 -15.787 1.00 0.36 H new ATOM 0 HB2 ARG A 18 4.999 0.019 -13.922 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.869 1.515 -14.199 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.484 1.811 -15.977 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.460 0.609 -16.798 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.919 -1.159 -15.619 1.00 0.33 H new ATOM 0 HD3 ARG A 18 2.847 0.188 -15.292 1.00 0.33 H new ATOM 0 HE ARG A 18 2.202 0.229 -17.527 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 5.167 -1.745 -17.232 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 5.080 -2.300 -18.907 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 2.135 -0.497 -19.665 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 3.376 -1.598 -20.273 1.00 -0.97 H new ATOM 323 N LEU A 19 8.222 1.404 -16.068 1.00 -0.73 N ATOM 324 CA LEU A 19 9.265 2.379 -16.337 1.00 0.36 C ATOM 325 C LEU A 19 8.705 3.797 -16.268 1.00 0.57 C ATOM 326 O LEU A 19 9.330 4.659 -15.659 1.00 -0.57 O ATOM 327 CB LEU A 19 9.987 2.085 -17.664 1.00 0.00 C ATOM 328 CG LEU A 19 9.115 1.768 -18.905 1.00 0.00 C ATOM 329 CD1 LEU A 19 9.922 2.099 -20.169 1.00 0.00 C ATOM 330 CD2 LEU A 19 8.641 0.298 -18.948 1.00 0.00 C ATOM 0 H LEU A 19 7.571 1.285 -16.844 1.00 -0.73 H new ATOM 0 HA LEU A 19 10.024 2.296 -15.559 1.00 0.36 H new ATOM 0 HB2 LEU A 19 10.611 2.946 -17.904 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.657 1.241 -17.501 1.00 0.00 H new ATOM 0 HG LEU A 19 8.215 2.380 -18.847 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.321 1.881 -21.052 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.189 3.156 -20.164 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.829 1.496 -20.190 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.035 0.137 -19.840 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.507 -0.363 -18.974 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.046 0.081 -18.061 1.00 0.00 H new ATOM 342 N LYS A 20 7.544 4.038 -16.883 1.00 -0.73 N ATOM 343 CA LYS A 20 6.944 5.355 -17.011 1.00 0.36 C ATOM 344 C LYS A 20 5.428 5.210 -16.993 1.00 0.57 C ATOM 345 O LYS A 20 4.892 4.122 -17.223 1.00 -0.57 O ATOM 346 CB LYS A 20 7.449 6.033 -18.298 1.00 0.00 C ATOM 347 CG LYS A 20 6.917 5.366 -19.576 1.00 0.00 C ATOM 348 CD LYS A 20 7.846 5.587 -20.773 1.00 0.00 C ATOM 349 CE LYS A 20 7.371 4.681 -21.910 1.00 0.50 C ATOM 350 NZ LYS A 20 8.021 5.009 -23.187 1.00 -0.85 N ATOM 0 H LYS A 20 6.987 3.300 -17.314 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.233 5.992 -16.175 1.00 0.36 H new ATOM 0 HB2 LYS A 20 7.151 7.081 -18.291 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.539 6.011 -18.310 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.798 4.296 -19.403 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.929 5.763 -19.807 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.826 6.632 -21.084 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.876 5.354 -20.504 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.578 3.642 -21.655 1.00 0.50 H new ATOM 0 HE3 LYS A 20 6.290 4.774 -22.019 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 7.670 4.371 -23.929 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 7.803 5.993 -23.445 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 9.050 4.896 -23.092 1.00 -0.85 H new ATOM 364 N CYS A 21 4.749 6.320 -16.706 1.00 -0.73 N ATOM 365 CA CYS A 21 3.310 6.352 -16.601 1.00 0.36 C ATOM 366 C CYS A 21 2.717 6.025 -17.959 1.00 0.57 C ATOM 367 O CYS A 21 3.047 6.668 -18.951 1.00 -0.57 O ATOM 368 CB CYS A 21 2.841 7.711 -16.096 1.00 0.05 C ATOM 369 SG CYS A 21 1.089 7.513 -15.711 1.00 -1.05 S ATOM 0 H CYS A 21 5.195 7.223 -16.541 1.00 -0.73 H new ATOM 0 HA CYS A 21 2.971 5.609 -15.879 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.403 8.016 -15.214 1.00 0.05 H new ATOM 0 HB3 CYS A 21 2.991 8.482 -16.852 1.00 0.05 H new ATOM 0 HG CYS A 21 0.684 8.523 -14.999 1.00 -1.05 H new ATOM 374 N PHE A 22 1.872 4.995 -18.003 1.00 -0.73 N ATOM 375 CA PHE A 22 1.235 4.576 -19.238 1.00 0.36 C ATOM 376 C PHE A 22 0.084 5.517 -19.632 1.00 0.57 C ATOM 377 O PHE A 22 -0.362 5.468 -20.777 1.00 -0.57 O ATOM 378 CB PHE A 22 0.779 3.117 -19.108 1.00 0.14 C ATOM 379 CG PHE A 22 0.730 2.382 -20.435 1.00 -0.14 C ATOM 380 CD1 PHE A 22 1.930 2.112 -21.124 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -0.499 1.975 -20.989 1.00 -0.15 C ATOM 382 CE1 PHE A 22 1.902 1.441 -22.358 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -0.525 1.295 -22.220 1.00 -0.15 C ATOM 384 CZ PHE A 22 0.674 1.029 -22.905 1.00 -0.15 C ATOM 0 H PHE A 22 1.616 4.436 -17.189 1.00 -0.73 H new ATOM 0 HA PHE A 22 1.960 4.636 -20.050 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.455 2.591 -18.434 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.210 3.092 -18.650 1.00 0.14 H new ATOM 0 HD1 PHE A 22 2.874 2.422 -20.702 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -1.422 2.185 -20.469 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 2.823 1.242 -22.886 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -1.468 0.977 -22.640 1.00 -0.15 H new ATOM 0 HZ PHE A 22 0.652 0.508 -23.851 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.397 6.359 -18.699 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.500 7.280 -18.934 1.00 0.36 C ATOM 396 C ARG A 23 -0.999 8.536 -19.662 1.00 0.57 C ATOM 397 O ARG A 23 -1.365 8.748 -20.817 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.232 7.609 -17.618 1.00 0.00 C ATOM 399 CG ARG A 23 -3.602 8.257 -17.899 1.00 0.00 C ATOM 400 CD ARG A 23 -3.959 9.436 -16.985 1.00 0.33 C ATOM 401 NE ARG A 23 -4.644 9.030 -15.746 1.00 -0.84 N ATOM 402 CZ ARG A 23 -5.385 9.848 -14.975 1.00 1.20 C ATOM 403 NH1 ARG A 23 -5.506 11.155 -15.248 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -6.027 9.357 -13.910 1.00 -0.97 N ATOM 0 H ARG A 23 -0.019 6.412 -17.753 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.232 6.801 -19.584 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.369 6.698 -17.035 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.622 8.284 -17.017 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.620 8.600 -18.934 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.375 7.494 -17.802 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.047 9.975 -16.727 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.596 10.131 -17.533 1.00 0.33 H new ATOM 0 HE ARG A 23 -4.550 8.058 -15.451 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -5.030 11.553 -16.057 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -6.074 11.751 -14.646 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -5.955 8.365 -13.683 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -6.589 9.974 -13.324 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.183 9.369 -18.995 1.00 -0.73 N ATOM 419 CA CYS A 24 0.361 10.599 -19.570 1.00 0.36 C ATOM 420 C CYS A 24 1.620 10.352 -20.415 1.00 0.57 C ATOM 421 O CYS A 24 1.963 11.197 -21.240 1.00 -0.57 O ATOM 422 CB CYS A 24 0.620 11.636 -18.467 1.00 0.05 C ATOM 423 SG CYS A 24 1.760 11.013 -17.202 1.00 -1.05 S ATOM 0 H CYS A 24 0.117 9.202 -18.035 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.389 10.997 -20.253 1.00 0.36 H new ATOM 0 HB2 CYS A 24 1.032 12.542 -18.911 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.325 11.911 -17.999 1.00 0.05 H new ATOM 0 HG CYS A 24 1.355 9.849 -16.788 1.00 -1.05 H new ATOM 428 N GLY A 25 2.311 9.220 -20.211 1.00 -0.73 N ATOM 429 CA GLY A 25 3.550 8.886 -20.902 1.00 0.36 C ATOM 430 C GLY A 25 4.801 9.330 -20.133 1.00 0.57 C ATOM 431 O GLY A 25 5.891 8.847 -20.444 1.00 -0.57 O ATOM 0 H GLY A 25 2.013 8.504 -19.549 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.592 7.809 -21.062 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.549 9.355 -21.886 1.00 0.36 H new ATOM 435 N ALA A 26 4.664 10.256 -19.168 1.00 -0.73 N ATOM 436 CA ALA A 26 5.789 10.836 -18.439 1.00 0.36 C ATOM 437 C ALA A 26 6.347 9.829 -17.436 1.00 0.57 C ATOM 438 O ALA A 26 5.595 9.033 -16.877 1.00 -0.57 O ATOM 439 CB ALA A 26 5.371 12.119 -17.712 1.00 0.00 C ATOM 0 H ALA A 26 3.758 10.622 -18.875 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.565 11.087 -19.163 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.227 12.530 -17.177 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.013 12.848 -18.438 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.575 11.892 -17.002 1.00 0.00 H new ATOM 445 N ASP A 27 7.661 9.865 -17.192 1.00 -0.73 N ATOM 446 CA ASP A 27 8.293 8.959 -16.242 1.00 0.36 C ATOM 447 C ASP A 27 7.901 9.338 -14.806 1.00 0.57 C ATOM 448 O ASP A 27 7.623 10.505 -14.523 1.00 -0.57 O ATOM 449 CB ASP A 27 9.811 8.937 -16.476 1.00 -0.11 C ATOM 450 CG ASP A 27 10.437 7.609 -16.056 1.00 0.91 C ATOM 451 OD1 ASP A 27 10.489 7.365 -14.831 1.00 -0.90 O ATOM 452 OD2 ASP A 27 10.864 6.868 -16.968 1.00 -0.90 O ATOM 0 H ASP A 27 8.304 10.515 -17.643 1.00 -0.73 H new ATOM 0 HA ASP A 27 7.936 7.941 -16.398 1.00 0.36 H new ATOM 0 HB2 ASP A 27 10.018 9.117 -17.531 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.276 9.749 -15.917 1.00 -0.11 H new ATOM 457 N LYS A 28 7.901 8.350 -13.897 1.00 -0.73 N ATOM 458 CA LYS A 28 7.732 8.571 -12.460 1.00 0.36 C ATOM 459 C LYS A 28 8.777 9.537 -11.883 1.00 0.57 C ATOM 460 O LYS A 28 8.547 10.093 -10.811 1.00 -0.57 O ATOM 461 CB LYS A 28 7.788 7.248 -11.678 1.00 0.00 C ATOM 462 CG LYS A 28 9.084 6.441 -11.882 1.00 0.00 C ATOM 463 CD LYS A 28 9.718 5.910 -10.592 1.00 0.00 C ATOM 464 CE LYS A 28 8.838 4.890 -9.873 1.00 0.50 C ATOM 465 NZ LYS A 28 9.621 4.095 -8.913 1.00 -0.85 N ATOM 0 H LYS A 28 8.020 7.368 -14.146 1.00 -0.73 H new ATOM 0 HA LYS A 28 6.747 9.023 -12.345 1.00 0.36 H new ATOM 0 HB2 LYS A 28 7.672 7.463 -10.616 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.940 6.630 -11.973 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.871 5.598 -12.540 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.811 7.071 -12.395 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.679 5.452 -10.827 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.919 6.745 -9.921 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.032 5.405 -9.351 1.00 0.50 H new ATOM 0 HE3 LYS A 28 8.373 4.228 -10.603 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 8.998 3.410 -8.439 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 10.375 3.586 -9.417 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 10.045 4.726 -8.203 1.00 -0.85 H new ATOM 479 N PHE A 29 9.918 9.708 -12.567 1.00 -0.73 N ATOM 480 CA PHE A 29 10.999 10.597 -12.162 1.00 0.36 C ATOM 481 C PHE A 29 11.106 11.840 -13.056 1.00 0.57 C ATOM 482 O PHE A 29 12.149 12.493 -13.039 1.00 -0.57 O ATOM 483 CB PHE A 29 12.314 9.796 -12.084 1.00 0.14 C ATOM 484 CG PHE A 29 12.923 9.830 -10.697 1.00 -0.14 C ATOM 485 CD1 PHE A 29 12.380 9.011 -9.691 1.00 -0.15 C ATOM 486 CD2 PHE A 29 13.994 10.694 -10.396 1.00 -0.15 C ATOM 487 CE1 PHE A 29 12.923 9.027 -8.396 1.00 -0.15 C ATOM 488 CE2 PHE A 29 14.538 10.710 -9.099 1.00 -0.15 C ATOM 489 CZ PHE A 29 14.008 9.871 -8.102 1.00 -0.15 C ATOM 0 H PHE A 29 10.112 9.216 -13.439 1.00 -0.73 H new ATOM 0 HA PHE A 29 10.777 10.989 -11.169 1.00 0.36 H new ATOM 0 HB2 PHE A 29 12.125 8.762 -12.371 1.00 0.14 H new ATOM 0 HB3 PHE A 29 13.027 10.201 -12.802 1.00 0.14 H new ATOM 0 HD1 PHE A 29 11.542 8.367 -9.915 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 14.397 11.343 -11.160 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 12.508 8.392 -7.627 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 15.363 11.367 -8.868 1.00 -0.15 H new ATOM 0 HZ PHE A 29 14.435 9.875 -7.110 1.00 -0.15 H new ATOM 499 N ASP A 30 10.030 12.193 -13.784 1.00 -0.73 N ATOM 500 CA ASP A 30 9.979 13.288 -14.754 1.00 0.36 C ATOM 501 C ASP A 30 11.019 13.099 -15.820 1.00 0.57 C ATOM 502 O ASP A 30 10.660 12.409 -16.785 1.00 -0.57 O ATOM 503 CB ASP A 30 10.035 14.663 -14.052 1.00 -0.11 C ATOM 504 CG ASP A 30 8.685 15.101 -13.490 1.00 0.91 C ATOM 505 OD1 ASP A 30 7.813 15.456 -14.308 1.00 -0.90 O ATOM 506 OD2 ASP A 30 8.566 15.116 -12.242 1.00 -0.90 O ATOM 0 H ASP A 30 9.141 11.700 -13.705 1.00 -0.73 H new ATOM 0 HA ASP A 30 9.017 13.268 -15.266 1.00 0.36 H new ATOM 0 HB2 ASP A 30 10.763 14.622 -13.242 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 10.388 15.412 -14.760 1.00 -0.11 H new