USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 310 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 2 LYS NZ :NH3+ 163:sc= 1.12 (180deg=-0.0234) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= -0.316 USER MOD Set 2.1: A 16 SER OG : rot 180:sc= 0.0488 USER MOD Set 2.2: A 17 ASN : amide:sc=-0.00517 K(o=0.044,f=-0.47) USER MOD Set 3.1: A 6 SER OG : rot 75:sc= 1.26 USER MOD Set 3.2: A 13 ASN : amide:sc= 0.967 K(o=2.2,f=-0.84) USER MOD Set 4.1: A 1 ASP N :NH3+ 128:sc= 1.98 (180deg=-0.00512) USER MOD Set 4.2: A 44 THR OG1 : rot 160:sc= 0.983 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.984 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.272 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 148:sc= 1.23 (180deg=0.92) USER MOD Single : A 31 HIS : no HE2:sc= -0.138 K(o=-0.14,f=-1.4) USER MOD Single : A 34 SER OG : rot -100:sc= 1.52 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=-0.0043) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.503 11.090 -0.136 1.00 0.00 N ATOM 2 CA ASP A 1 -0.307 9.637 -0.343 1.00 0.00 C ATOM 3 C ASP A 1 1.153 9.270 -0.153 1.00 0.00 C ATOM 4 O ASP A 1 2.040 9.962 -0.650 1.00 0.00 O ATOM 5 CB ASP A 1 -0.741 9.261 -1.763 1.00 0.00 C ATOM 6 CG ASP A 1 -2.118 9.772 -2.119 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.290 11.009 -2.203 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.031 8.947 -2.318 1.00 0.00 O ATOM 0 H1 ASP A 1 -1.010 11.492 -0.951 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.060 11.246 0.729 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.422 11.555 -0.040 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.908 9.093 0.386 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.018 9.659 -2.475 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.725 8.176 -1.866 1.00 0.00 H new ATOM 15 N LYS A 2 1.402 8.181 0.556 1.00 0.00 N ATOM 16 CA LYS A 2 2.765 7.727 0.795 1.00 0.00 C ATOM 17 C LYS A 2 2.938 6.301 0.293 1.00 0.00 C ATOM 18 O LYS A 2 2.310 5.381 0.809 1.00 0.00 O ATOM 19 CB LYS A 2 3.093 7.785 2.289 1.00 0.00 C ATOM 20 CG LYS A 2 4.507 7.329 2.617 1.00 0.00 C ATOM 21 CD LYS A 2 5.536 8.389 2.263 1.00 0.00 C ATOM 22 CE LYS A 2 5.527 9.527 3.271 1.00 0.00 C ATOM 23 NZ LYS A 2 5.950 9.072 4.622 1.00 0.00 N ATOM 0 H LYS A 2 0.681 7.595 0.976 1.00 0.00 H new ATOM 0 HA LYS A 2 3.446 8.385 0.255 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.958 8.807 2.643 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.383 7.162 2.833 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.577 7.095 3.679 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.729 6.411 2.073 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.528 7.939 2.229 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.329 8.781 1.267 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.192 10.320 2.930 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.526 9.954 3.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.209 9.896 5.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.167 8.561 5.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.771 8.440 4.534 1.00 0.00 H new ATOM 37 N LEU A 3 3.786 6.117 -0.704 1.00 0.00 N ATOM 38 CA LEU A 3 4.027 4.789 -1.246 1.00 0.00 C ATOM 39 C LEU A 3 5.011 4.030 -0.368 1.00 0.00 C ATOM 40 O LEU A 3 6.149 4.463 -0.184 1.00 0.00 O ATOM 41 CB LEU A 3 4.580 4.872 -2.670 1.00 0.00 C ATOM 42 CG LEU A 3 4.773 3.519 -3.355 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.437 2.943 -3.781 1.00 0.00 C ATOM 44 CD2 LEU A 3 5.707 3.638 -4.543 1.00 0.00 C ATOM 0 H LEU A 3 4.316 6.864 -1.153 1.00 0.00 H new ATOM 0 HA LEU A 3 3.075 4.259 -1.267 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.904 5.478 -3.274 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.538 5.392 -2.645 1.00 0.00 H new ATOM 0 HG LEU A 3 5.229 2.839 -2.636 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.594 1.980 -4.267 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.803 2.808 -2.905 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.952 3.626 -4.478 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.826 2.661 -5.011 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.289 4.338 -5.266 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.679 4.000 -4.207 1.00 0.00 H new ATOM 56 N ILE A 4 4.579 2.899 0.169 1.00 0.00 N ATOM 57 CA ILE A 4 5.440 2.089 1.021 1.00 0.00 C ATOM 58 C ILE A 4 5.931 0.848 0.288 1.00 0.00 C ATOM 59 O ILE A 4 6.942 0.252 0.665 1.00 0.00 O ATOM 60 CB ILE A 4 4.741 1.655 2.324 1.00 0.00 C ATOM 61 CG1 ILE A 4 3.434 0.915 2.014 1.00 0.00 C ATOM 62 CG2 ILE A 4 4.490 2.862 3.214 1.00 0.00 C ATOM 63 CD1 ILE A 4 2.833 0.208 3.210 1.00 0.00 C ATOM 0 H ILE A 4 3.642 2.521 0.031 1.00 0.00 H new ATOM 0 HA ILE A 4 6.287 2.724 1.280 1.00 0.00 H new ATOM 0 HB ILE A 4 5.395 0.967 2.860 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.708 1.628 1.623 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.619 0.184 1.227 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.996 2.541 4.131 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.440 3.336 3.461 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.854 3.575 2.689 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.911 -0.292 2.912 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.540 -0.530 3.589 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.614 0.936 3.991 1.00 0.00 H new ATOM 75 N GLY A 5 5.211 0.454 -0.751 1.00 0.00 N ATOM 76 CA GLY A 5 5.594 -0.718 -1.504 1.00 0.00 C ATOM 77 C GLY A 5 4.545 -1.123 -2.514 1.00 0.00 C ATOM 78 O GLY A 5 3.905 -0.268 -3.130 1.00 0.00 O ATOM 0 H GLY A 5 4.370 0.925 -1.085 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.535 -0.524 -2.019 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.772 -1.546 -0.817 1.00 0.00 H new ATOM 82 N SER A 6 4.368 -2.420 -2.688 1.00 0.00 N ATOM 83 CA SER A 6 3.401 -2.935 -3.640 1.00 0.00 C ATOM 84 C SER A 6 2.571 -4.055 -3.019 1.00 0.00 C ATOM 85 O SER A 6 3.104 -4.921 -2.328 1.00 0.00 O ATOM 86 CB SER A 6 4.130 -3.458 -4.880 1.00 0.00 C ATOM 87 OG SER A 6 5.136 -2.550 -5.304 1.00 0.00 O ATOM 0 H SER A 6 4.884 -3.139 -2.180 1.00 0.00 H new ATOM 0 HA SER A 6 2.729 -2.125 -3.924 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.579 -4.426 -4.660 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.414 -3.615 -5.687 1.00 0.00 H new ATOM 0 HG SER A 6 5.904 -2.607 -4.698 1.00 0.00 H new ATOM 93 N CYS A 7 1.269 -4.045 -3.279 1.00 0.00 N ATOM 94 CA CYS A 7 0.387 -5.081 -2.749 1.00 0.00 C ATOM 95 C CYS A 7 0.540 -6.363 -3.561 1.00 0.00 C ATOM 96 O CYS A 7 0.065 -7.427 -3.168 1.00 0.00 O ATOM 97 CB CYS A 7 -1.075 -4.615 -2.732 1.00 0.00 C ATOM 98 SG CYS A 7 -1.748 -4.152 -4.361 1.00 0.00 S ATOM 0 H CYS A 7 0.803 -3.339 -3.848 1.00 0.00 H new ATOM 0 HA CYS A 7 0.677 -5.282 -1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.691 -5.411 -2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.161 -3.759 -2.062 1.00 0.00 H new ATOM 103 N VAL A 8 1.216 -6.244 -4.696 1.00 0.00 N ATOM 104 CA VAL A 8 1.463 -7.373 -5.579 1.00 0.00 C ATOM 105 C VAL A 8 2.679 -8.167 -5.108 1.00 0.00 C ATOM 106 O VAL A 8 3.719 -7.593 -4.782 1.00 0.00 O ATOM 107 CB VAL A 8 1.678 -6.883 -7.027 1.00 0.00 C ATOM 108 CG1 VAL A 8 2.071 -8.017 -7.957 1.00 0.00 C ATOM 109 CG2 VAL A 8 0.420 -6.202 -7.533 1.00 0.00 C ATOM 0 H VAL A 8 1.607 -5.363 -5.029 1.00 0.00 H new ATOM 0 HA VAL A 8 0.591 -8.026 -5.554 1.00 0.00 H new ATOM 0 HB VAL A 8 2.501 -6.169 -7.018 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.212 -7.628 -8.965 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.000 -8.468 -7.608 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.283 -8.770 -7.966 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.578 -5.859 -8.555 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.410 -6.908 -7.512 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.187 -5.349 -6.896 1.00 0.00 H new ATOM 119 N TRP A 9 2.536 -9.487 -5.064 1.00 0.00 N ATOM 120 CA TRP A 9 3.613 -10.364 -4.625 1.00 0.00 C ATOM 121 C TRP A 9 4.770 -10.348 -5.616 1.00 0.00 C ATOM 122 O TRP A 9 4.560 -10.319 -6.834 1.00 0.00 O ATOM 123 CB TRP A 9 3.103 -11.798 -4.448 1.00 0.00 C ATOM 124 CG TRP A 9 4.136 -12.717 -3.868 1.00 0.00 C ATOM 125 CD1 TRP A 9 4.369 -12.964 -2.549 1.00 0.00 C ATOM 126 CD2 TRP A 9 5.102 -13.477 -4.595 1.00 0.00 C ATOM 127 NE1 TRP A 9 5.411 -13.850 -2.413 1.00 0.00 N ATOM 128 CE2 TRP A 9 5.879 -14.176 -3.656 1.00 0.00 C ATOM 129 CE3 TRP A 9 5.379 -13.636 -5.951 1.00 0.00 C ATOM 130 CZ2 TRP A 9 6.920 -15.021 -4.033 1.00 0.00 C ATOM 131 CZ3 TRP A 9 6.408 -14.468 -6.324 1.00 0.00 C ATOM 132 CH2 TRP A 9 7.169 -15.155 -5.370 1.00 0.00 C ATOM 0 H TRP A 9 1.680 -9.974 -5.329 1.00 0.00 H new ATOM 0 HA TRP A 9 3.972 -9.993 -3.665 1.00 0.00 H new ATOM 0 HB2 TRP A 9 2.227 -11.789 -3.800 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.781 -12.186 -5.414 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.816 -12.528 -1.730 1.00 0.00 H new ATOM 0 HE1 TRP A 9 5.776 -14.206 -1.529 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.796 -13.115 -6.696 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.508 -15.550 -3.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 6.634 -14.594 -7.373 1.00 0.00 H new ATOM 0 HH2 TRP A 9 7.968 -15.803 -5.697 1.00 0.00 H new ATOM 143 N GLY A 10 5.987 -10.391 -5.084 1.00 0.00 N ATOM 144 CA GLY A 10 7.166 -10.405 -5.920 1.00 0.00 C ATOM 145 C GLY A 10 7.445 -9.062 -6.558 1.00 0.00 C ATOM 146 O GLY A 10 7.657 -8.972 -7.768 1.00 0.00 O ATOM 0 H GLY A 10 6.175 -10.416 -4.082 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.027 -10.705 -5.322 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.044 -11.155 -6.701 1.00 0.00 H new ATOM 150 N ALA A 11 7.440 -8.019 -5.745 1.00 0.00 N ATOM 151 CA ALA A 11 7.694 -6.675 -6.231 1.00 0.00 C ATOM 152 C ALA A 11 8.745 -5.983 -5.369 1.00 0.00 C ATOM 153 O ALA A 11 8.773 -4.758 -5.285 1.00 0.00 O ATOM 154 CB ALA A 11 6.401 -5.875 -6.248 1.00 0.00 C ATOM 0 H ALA A 11 7.262 -8.079 -4.742 1.00 0.00 H new ATOM 0 HA ALA A 11 8.079 -6.737 -7.249 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.601 -4.868 -6.614 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.680 -6.363 -6.904 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.994 -5.820 -5.238 1.00 0.00 H new ATOM 160 N VAL A 12 9.605 -6.796 -4.745 1.00 0.00 N ATOM 161 CA VAL A 12 10.699 -6.342 -3.872 1.00 0.00 C ATOM 162 C VAL A 12 10.206 -5.456 -2.712 1.00 0.00 C ATOM 163 O VAL A 12 10.985 -4.756 -2.061 1.00 0.00 O ATOM 164 CB VAL A 12 11.834 -5.646 -4.681 1.00 0.00 C ATOM 165 CG1 VAL A 12 11.597 -4.153 -4.877 1.00 0.00 C ATOM 166 CG2 VAL A 12 13.177 -5.903 -4.020 1.00 0.00 C ATOM 0 H VAL A 12 9.561 -7.811 -4.834 1.00 0.00 H new ATOM 0 HA VAL A 12 11.120 -7.240 -3.419 1.00 0.00 H new ATOM 0 HB VAL A 12 11.834 -6.085 -5.679 1.00 0.00 H new ATOM 0 HG11 VAL A 12 12.422 -3.725 -5.447 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.664 -4.001 -5.419 1.00 0.00 H new ATOM 0 HG13 VAL A 12 11.536 -3.664 -3.905 1.00 0.00 H new ATOM 0 HG21 VAL A 12 13.964 -5.413 -4.593 1.00 0.00 H new ATOM 0 HG22 VAL A 12 13.165 -5.505 -3.005 1.00 0.00 H new ATOM 0 HG23 VAL A 12 13.367 -6.976 -3.987 1.00 0.00 H new ATOM 176 N ASN A 13 8.908 -5.530 -2.440 1.00 0.00 N ATOM 177 CA ASN A 13 8.275 -4.781 -1.353 1.00 0.00 C ATOM 178 C ASN A 13 6.802 -5.161 -1.262 1.00 0.00 C ATOM 179 O ASN A 13 5.915 -4.306 -1.222 1.00 0.00 O ATOM 180 CB ASN A 13 8.435 -3.255 -1.524 1.00 0.00 C ATOM 181 CG ASN A 13 8.149 -2.756 -2.930 1.00 0.00 C ATOM 182 OD1 ASN A 13 7.080 -2.990 -3.491 1.00 0.00 O ATOM 183 ND2 ASN A 13 9.105 -2.043 -3.505 1.00 0.00 N ATOM 0 H ASN A 13 8.259 -6.113 -2.968 1.00 0.00 H new ATOM 0 HA ASN A 13 8.779 -5.047 -0.424 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.766 -2.750 -0.827 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.452 -2.974 -1.250 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.967 -1.668 -4.443 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.979 -1.869 -3.009 1.00 0.00 H new ATOM 190 N TYR A 14 6.563 -6.466 -1.240 1.00 0.00 N ATOM 191 CA TYR A 14 5.217 -7.017 -1.164 1.00 0.00 C ATOM 192 C TYR A 14 4.565 -6.744 0.187 1.00 0.00 C ATOM 193 O TYR A 14 5.177 -6.930 1.242 1.00 0.00 O ATOM 194 CB TYR A 14 5.254 -8.530 -1.417 1.00 0.00 C ATOM 195 CG TYR A 14 3.939 -9.232 -1.148 1.00 0.00 C ATOM 196 CD1 TYR A 14 2.768 -8.823 -1.771 1.00 0.00 C ATOM 197 CD2 TYR A 14 3.868 -10.300 -0.261 1.00 0.00 C ATOM 198 CE1 TYR A 14 1.568 -9.455 -1.523 1.00 0.00 C ATOM 199 CE2 TYR A 14 2.668 -10.939 -0.008 1.00 0.00 C ATOM 200 CZ TYR A 14 1.521 -10.511 -0.642 1.00 0.00 C ATOM 201 OH TYR A 14 0.321 -11.140 -0.393 1.00 0.00 O ATOM 0 H TYR A 14 7.298 -7.172 -1.274 1.00 0.00 H new ATOM 0 HA TYR A 14 4.620 -6.525 -1.932 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.544 -8.708 -2.453 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.026 -8.974 -0.789 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.797 -7.994 -2.463 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.765 -10.636 0.239 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.668 -9.122 -2.019 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.630 -11.769 0.682 1.00 0.00 H new ATOM 0 HH TYR A 14 0.459 -11.866 0.251 1.00 0.00 H new ATOM 211 N THR A 15 3.307 -6.341 0.139 1.00 0.00 N ATOM 212 CA THR A 15 2.531 -6.077 1.331 1.00 0.00 C ATOM 213 C THR A 15 1.075 -6.477 1.083 1.00 0.00 C ATOM 214 O THR A 15 0.382 -5.890 0.250 1.00 0.00 O ATOM 215 CB THR A 15 2.637 -4.595 1.775 1.00 0.00 C ATOM 216 OG1 THR A 15 1.811 -4.360 2.919 1.00 0.00 O ATOM 217 CG2 THR A 15 2.253 -3.635 0.657 1.00 0.00 C ATOM 0 H THR A 15 2.797 -6.188 -0.731 1.00 0.00 H new ATOM 0 HA THR A 15 2.936 -6.674 2.148 1.00 0.00 H new ATOM 0 HB THR A 15 3.680 -4.408 2.031 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.888 -3.422 3.191 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.342 -2.608 1.012 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.918 -3.783 -0.194 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.224 -3.825 0.351 1.00 0.00 H new ATOM 225 N SER A 16 0.627 -7.508 1.786 1.00 0.00 N ATOM 226 CA SER A 16 -0.729 -8.007 1.629 1.00 0.00 C ATOM 227 C SER A 16 -1.733 -7.092 2.320 1.00 0.00 C ATOM 228 O SER A 16 -2.701 -6.637 1.711 1.00 0.00 O ATOM 229 CB SER A 16 -0.819 -9.428 2.184 1.00 0.00 C ATOM 230 OG SER A 16 0.004 -9.574 3.331 1.00 0.00 O ATOM 0 H SER A 16 1.186 -8.015 2.472 1.00 0.00 H new ATOM 0 HA SER A 16 -0.976 -8.023 0.568 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.853 -9.658 2.441 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.514 -10.142 1.419 1.00 0.00 H new ATOM 0 HG SER A 16 -0.069 -10.490 3.672 1.00 0.00 H new ATOM 236 N ASN A 17 -1.488 -6.815 3.590 1.00 0.00 N ATOM 237 CA ASN A 17 -2.358 -5.948 4.368 1.00 0.00 C ATOM 238 C ASN A 17 -1.936 -4.496 4.203 1.00 0.00 C ATOM 239 O ASN A 17 -1.655 -3.815 5.183 1.00 0.00 O ATOM 240 CB ASN A 17 -2.328 -6.339 5.850 1.00 0.00 C ATOM 241 CG ASN A 17 -2.888 -7.725 6.110 1.00 0.00 C ATOM 242 OD1 ASN A 17 -2.348 -8.727 5.640 1.00 0.00 O ATOM 243 ND2 ASN A 17 -3.973 -7.795 6.864 1.00 0.00 N ATOM 0 H ASN A 17 -0.688 -7.181 4.107 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.377 -6.066 4.000 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.300 -6.295 6.211 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.899 -5.609 6.424 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.391 -8.702 7.074 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.392 -6.942 7.235 1.00 0.00 H new ATOM 250 N CYS A 18 -1.884 -4.043 2.954 1.00 0.00 N ATOM 251 CA CYS A 18 -1.483 -2.674 2.616 1.00 0.00 C ATOM 252 C CYS A 18 -2.175 -1.639 3.508 1.00 0.00 C ATOM 253 O CYS A 18 -1.518 -0.776 4.092 1.00 0.00 O ATOM 254 CB CYS A 18 -1.793 -2.407 1.133 1.00 0.00 C ATOM 255 SG CYS A 18 -1.711 -0.656 0.617 1.00 0.00 S ATOM 0 H CYS A 18 -2.119 -4.614 2.142 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.412 -2.576 2.791 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.094 -2.980 0.524 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.791 -2.786 0.914 1.00 0.00 H new ATOM 260 N ARG A 19 -3.493 -1.735 3.621 1.00 0.00 N ATOM 261 CA ARG A 19 -4.255 -0.801 4.445 1.00 0.00 C ATOM 262 C ARG A 19 -3.865 -0.911 5.921 1.00 0.00 C ATOM 263 O ARG A 19 -3.603 0.098 6.579 1.00 0.00 O ATOM 264 CB ARG A 19 -5.755 -1.049 4.269 1.00 0.00 C ATOM 265 CG ARG A 19 -6.633 -0.023 4.968 1.00 0.00 C ATOM 266 CD ARG A 19 -8.094 -0.181 4.573 1.00 0.00 C ATOM 267 NE ARG A 19 -8.659 -1.454 5.018 1.00 0.00 N ATOM 268 CZ ARG A 19 -9.875 -1.885 4.680 1.00 0.00 C ATOM 269 NH1 ARG A 19 -10.629 -1.175 3.851 1.00 0.00 N ATOM 270 NH2 ARG A 19 -10.335 -3.031 5.159 1.00 0.00 N ATOM 0 H ARG A 19 -4.057 -2.446 3.155 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.019 0.211 4.115 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.991 -1.051 3.205 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.997 -2.041 4.651 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.533 -0.132 6.048 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.293 0.981 4.716 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.673 0.639 4.999 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.184 -0.106 3.489 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.090 -2.047 5.622 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.279 -0.296 3.470 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.558 -1.508 3.595 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.759 -3.588 5.789 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.266 -3.356 4.897 1.00 0.00 H new ATOM 284 N ALA A 20 -3.831 -2.137 6.434 1.00 0.00 N ATOM 285 CA ALA A 20 -3.483 -2.380 7.832 1.00 0.00 C ATOM 286 C ALA A 20 -2.058 -1.939 8.148 1.00 0.00 C ATOM 287 O ALA A 20 -1.810 -1.336 9.194 1.00 0.00 O ATOM 288 CB ALA A 20 -3.662 -3.851 8.174 1.00 0.00 C ATOM 0 H ALA A 20 -4.041 -2.981 5.901 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.158 -1.783 8.444 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.399 -4.016 9.219 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.701 -4.139 8.012 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.015 -4.454 7.537 1.00 0.00 H new ATOM 294 N GLU A 21 -1.130 -2.243 7.248 1.00 0.00 N ATOM 295 CA GLU A 21 0.270 -1.884 7.425 1.00 0.00 C ATOM 296 C GLU A 21 0.436 -0.380 7.558 1.00 0.00 C ATOM 297 O GLU A 21 1.106 0.096 8.471 1.00 0.00 O ATOM 298 CB GLU A 21 1.105 -2.401 6.254 1.00 0.00 C ATOM 299 CG GLU A 21 1.325 -3.903 6.282 1.00 0.00 C ATOM 300 CD GLU A 21 2.283 -4.329 7.374 1.00 0.00 C ATOM 301 OE1 GLU A 21 3.453 -3.892 7.346 1.00 0.00 O ATOM 302 OE2 GLU A 21 1.878 -5.103 8.265 1.00 0.00 O ATOM 0 H GLU A 21 -1.326 -2.742 6.380 1.00 0.00 H new ATOM 0 HA GLU A 21 0.622 -2.350 8.345 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.612 -2.132 5.320 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.073 -1.900 6.260 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.368 -4.404 6.427 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.712 -4.228 5.316 1.00 0.00 H new ATOM 309 N CYS A 22 -0.176 0.368 6.651 1.00 0.00 N ATOM 310 CA CYS A 22 -0.083 1.818 6.686 1.00 0.00 C ATOM 311 C CYS A 22 -0.657 2.371 7.985 1.00 0.00 C ATOM 312 O CYS A 22 -0.019 3.181 8.654 1.00 0.00 O ATOM 313 CB CYS A 22 -0.793 2.429 5.485 1.00 0.00 C ATOM 314 SG CYS A 22 -0.073 1.953 3.889 1.00 0.00 S ATOM 0 H CYS A 22 -0.739 -0.004 5.886 1.00 0.00 H new ATOM 0 HA CYS A 22 0.972 2.090 6.640 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.841 2.130 5.504 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.769 3.515 5.574 1.00 0.00 H new ATOM 319 N LYS A 23 -1.848 1.912 8.356 1.00 0.00 N ATOM 320 CA LYS A 23 -2.486 2.351 9.596 1.00 0.00 C ATOM 321 C LYS A 23 -1.569 2.075 10.785 1.00 0.00 C ATOM 322 O LYS A 23 -1.436 2.894 11.699 1.00 0.00 O ATOM 323 CB LYS A 23 -3.817 1.625 9.789 1.00 0.00 C ATOM 324 CG LYS A 23 -4.884 2.018 8.782 1.00 0.00 C ATOM 325 CD LYS A 23 -6.141 1.184 8.961 1.00 0.00 C ATOM 326 CE LYS A 23 -6.737 1.367 10.348 1.00 0.00 C ATOM 327 NZ LYS A 23 -7.827 0.398 10.618 1.00 0.00 N ATOM 0 H LYS A 23 -2.392 1.237 7.818 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.672 3.423 9.532 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.647 0.550 9.722 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.188 1.827 10.794 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.126 3.075 8.898 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.499 1.888 7.771 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.876 1.466 8.207 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.907 0.132 8.800 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.954 1.250 11.097 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.122 2.382 10.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.205 0.558 11.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.587 0.526 9.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.455 -0.571 10.551 1.00 0.00 H new ATOM 341 N ARG A 24 -0.933 0.915 10.737 1.00 0.00 N ATOM 342 CA ARG A 24 -0.004 0.471 11.766 1.00 0.00 C ATOM 343 C ARG A 24 1.228 1.376 11.830 1.00 0.00 C ATOM 344 O ARG A 24 1.733 1.677 12.910 1.00 0.00 O ATOM 345 CB ARG A 24 0.398 -0.975 11.459 1.00 0.00 C ATOM 346 CG ARG A 24 1.513 -1.537 12.319 1.00 0.00 C ATOM 347 CD ARG A 24 1.806 -2.976 11.922 1.00 0.00 C ATOM 348 NE ARG A 24 2.972 -3.532 12.606 1.00 0.00 N ATOM 349 CZ ARG A 24 3.018 -3.837 13.903 1.00 0.00 C ATOM 350 NH1 ARG A 24 1.959 -3.642 14.684 1.00 0.00 N ATOM 351 NH2 ARG A 24 4.130 -4.349 14.417 1.00 0.00 N ATOM 0 H ARG A 24 -1.048 0.248 9.974 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.488 0.524 12.741 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.481 -1.610 11.572 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.702 -1.035 10.414 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.411 -0.930 12.205 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.229 -1.492 13.370 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.934 -3.592 12.142 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.966 -3.024 10.845 1.00 0.00 H new ATOM 0 HE ARG A 24 3.811 -3.699 12.051 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.100 -3.255 14.292 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.006 -3.879 15.675 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.942 -4.507 13.820 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.172 -4.585 15.409 1.00 0.00 H new ATOM 365 N ARG A 25 1.711 1.800 10.666 1.00 0.00 N ATOM 366 CA ARG A 25 2.895 2.657 10.582 1.00 0.00 C ATOM 367 C ARG A 25 2.561 4.137 10.792 1.00 0.00 C ATOM 368 O ARG A 25 3.328 5.016 10.394 1.00 0.00 O ATOM 369 CB ARG A 25 3.585 2.462 9.232 1.00 0.00 C ATOM 370 CG ARG A 25 3.965 1.019 8.961 1.00 0.00 C ATOM 371 CD ARG A 25 4.493 0.831 7.552 1.00 0.00 C ATOM 372 NE ARG A 25 4.488 -0.579 7.158 1.00 0.00 N ATOM 373 CZ ARG A 25 4.946 -1.029 5.993 1.00 0.00 C ATOM 374 NH1 ARG A 25 5.573 -0.207 5.162 1.00 0.00 N ATOM 375 NH2 ARG A 25 4.801 -2.310 5.670 1.00 0.00 N ATOM 0 H ARG A 25 1.300 1.564 9.763 1.00 0.00 H new ATOM 0 HA ARG A 25 3.568 2.361 11.387 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.924 2.813 8.439 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.482 3.080 9.196 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.722 0.702 9.678 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.095 0.380 9.112 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.884 1.406 6.855 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.508 1.224 7.488 1.00 0.00 H new ATOM 0 HE ARG A 25 4.110 -1.259 7.818 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.705 0.772 5.416 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.923 -0.554 4.269 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.338 -2.950 6.316 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.153 -2.654 4.776 1.00 0.00 H new ATOM 389 N GLY A 26 1.442 4.409 11.447 1.00 0.00 N ATOM 390 CA GLY A 26 1.057 5.782 11.730 1.00 0.00 C ATOM 391 C GLY A 26 0.435 6.517 10.554 1.00 0.00 C ATOM 392 O GLY A 26 0.751 7.681 10.307 1.00 0.00 O ATOM 0 H GLY A 26 0.790 3.703 11.790 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.349 5.784 12.559 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.938 6.332 12.061 1.00 0.00 H new ATOM 396 N TYR A 27 -0.470 5.861 9.843 1.00 0.00 N ATOM 397 CA TYR A 27 -1.149 6.490 8.716 1.00 0.00 C ATOM 398 C TYR A 27 -2.657 6.381 8.887 1.00 0.00 C ATOM 399 O TYR A 27 -3.144 5.486 9.579 1.00 0.00 O ATOM 400 CB TYR A 27 -0.728 5.878 7.377 1.00 0.00 C ATOM 401 CG TYR A 27 0.697 6.193 6.983 1.00 0.00 C ATOM 402 CD1 TYR A 27 0.991 7.322 6.229 1.00 0.00 C ATOM 403 CD2 TYR A 27 1.745 5.361 7.352 1.00 0.00 C ATOM 404 CE1 TYR A 27 2.288 7.613 5.857 1.00 0.00 C ATOM 405 CE2 TYR A 27 3.046 5.645 6.984 1.00 0.00 C ATOM 406 CZ TYR A 27 3.311 6.773 6.237 1.00 0.00 C ATOM 407 OH TYR A 27 4.605 7.061 5.871 1.00 0.00 O ATOM 0 H TYR A 27 -0.752 4.897 10.024 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.857 7.540 8.704 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.850 4.796 7.428 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.399 6.238 6.597 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.191 7.983 5.929 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.540 4.476 7.937 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.499 8.495 5.271 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.850 4.988 7.280 1.00 0.00 H new ATOM 0 HH TYR A 27 5.205 6.369 6.220 1.00 0.00 H new ATOM 417 N LYS A 28 -3.382 7.303 8.261 1.00 0.00 N ATOM 418 CA LYS A 28 -4.841 7.335 8.338 1.00 0.00 C ATOM 419 C LYS A 28 -5.426 6.042 7.782 1.00 0.00 C ATOM 420 O LYS A 28 -6.351 5.463 8.351 1.00 0.00 O ATOM 421 CB LYS A 28 -5.387 8.524 7.543 1.00 0.00 C ATOM 422 CG LYS A 28 -4.618 9.819 7.760 1.00 0.00 C ATOM 423 CD LYS A 28 -4.779 10.350 9.173 1.00 0.00 C ATOM 424 CE LYS A 28 -3.874 11.547 9.419 1.00 0.00 C ATOM 425 NZ LYS A 28 -4.072 12.616 8.403 1.00 0.00 N ATOM 0 H LYS A 28 -2.979 8.045 7.689 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.129 7.439 9.384 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.370 8.277 6.482 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.430 8.683 7.817 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.561 9.651 7.555 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.965 10.569 7.050 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.817 10.636 9.340 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.546 9.562 9.889 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.070 11.951 10.412 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.833 11.223 9.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.906 13.545 8.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.403 12.478 7.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.045 12.573 8.040 1.00 0.00 H new ATOM 439 N GLY A 29 -4.869 5.597 6.670 1.00 0.00 N ATOM 440 CA GLY A 29 -5.321 4.378 6.044 1.00 0.00 C ATOM 441 C GLY A 29 -4.350 3.911 4.987 1.00 0.00 C ATOM 442 O GLY A 29 -3.160 4.215 5.061 1.00 0.00 O ATOM 0 H GLY A 29 -4.103 6.065 6.186 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.440 3.601 6.800 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.301 4.539 5.595 1.00 0.00 H new ATOM 446 N GLY A 30 -4.848 3.193 3.997 1.00 0.00 N ATOM 447 CA GLY A 30 -3.997 2.704 2.935 1.00 0.00 C ATOM 448 C GLY A 30 -4.808 2.171 1.780 1.00 0.00 C ATOM 449 O GLY A 30 -5.914 1.672 1.975 1.00 0.00 O ATOM 0 H GLY A 30 -5.832 2.938 3.909 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.350 3.508 2.586 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.348 1.917 3.320 1.00 0.00 H new ATOM 453 N HIS A 31 -4.273 2.280 0.576 1.00 0.00 N ATOM 454 CA HIS A 31 -4.972 1.805 -0.608 1.00 0.00 C ATOM 455 C HIS A 31 -3.984 1.528 -1.730 1.00 0.00 C ATOM 456 O HIS A 31 -3.119 2.351 -2.029 1.00 0.00 O ATOM 457 CB HIS A 31 -6.039 2.822 -1.054 1.00 0.00 C ATOM 458 CG HIS A 31 -5.504 4.143 -1.540 1.00 0.00 C ATOM 459 ND1 HIS A 31 -4.649 4.934 -0.802 1.00 0.00 N ATOM 460 CD2 HIS A 31 -5.728 4.815 -2.693 1.00 0.00 C ATOM 461 CE1 HIS A 31 -4.375 6.032 -1.479 1.00 0.00 C ATOM 462 NE2 HIS A 31 -5.014 5.985 -2.629 1.00 0.00 N ATOM 0 H HIS A 31 -3.358 2.692 0.392 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.479 0.872 -0.360 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.634 2.374 -1.850 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.713 3.007 -0.218 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.285 4.706 0.123 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.353 4.491 -3.512 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.734 6.835 -1.146 1.00 0.00 H new ATOM 471 N CYS A 32 -4.110 0.366 -2.347 1.00 0.00 N ATOM 472 CA CYS A 32 -3.226 -0.020 -3.434 1.00 0.00 C ATOM 473 C CYS A 32 -3.744 0.533 -4.762 1.00 0.00 C ATOM 474 O CYS A 32 -3.759 -0.161 -5.782 1.00 0.00 O ATOM 475 CB CYS A 32 -3.095 -1.548 -3.495 1.00 0.00 C ATOM 476 SG CYS A 32 -1.613 -2.127 -4.386 1.00 0.00 S ATOM 0 H CYS A 32 -4.819 -0.329 -2.113 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.238 0.402 -3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.073 -1.942 -2.479 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.981 -1.960 -3.978 1.00 0.00 H new ATOM 481 N GLY A 33 -4.167 1.793 -4.741 1.00 0.00 N ATOM 482 CA GLY A 33 -4.675 2.427 -5.938 1.00 0.00 C ATOM 483 C GLY A 33 -3.583 2.668 -6.952 1.00 0.00 C ATOM 484 O GLY A 33 -2.647 3.425 -6.693 1.00 0.00 O ATOM 0 H GLY A 33 -4.166 2.386 -3.911 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -5.450 1.801 -6.380 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.143 3.376 -5.676 1.00 0.00 H new ATOM 488 N SER A 34 -3.700 2.012 -8.095 1.00 0.00 N ATOM 489 CA SER A 34 -2.724 2.126 -9.165 1.00 0.00 C ATOM 490 C SER A 34 -3.189 1.322 -10.369 1.00 0.00 C ATOM 491 O SER A 34 -4.219 0.643 -10.298 1.00 0.00 O ATOM 492 CB SER A 34 -1.365 1.619 -8.686 1.00 0.00 C ATOM 493 OG SER A 34 -1.513 0.443 -7.910 1.00 0.00 O ATOM 0 H SER A 34 -4.476 1.385 -8.307 1.00 0.00 H new ATOM 0 HA SER A 34 -2.626 3.173 -9.453 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.724 1.416 -9.544 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.871 2.391 -8.095 1.00 0.00 H new ATOM 0 HG SER A 34 -1.463 0.671 -6.958 1.00 0.00 H new ATOM 499 N PHE A 35 -2.439 1.392 -11.462 1.00 0.00 N ATOM 500 CA PHE A 35 -2.787 0.657 -12.667 1.00 0.00 C ATOM 501 C PHE A 35 -2.770 -0.837 -12.384 1.00 0.00 C ATOM 502 O PHE A 35 -1.721 -1.409 -12.074 1.00 0.00 O ATOM 503 CB PHE A 35 -1.819 0.991 -13.802 1.00 0.00 C ATOM 504 CG PHE A 35 -2.175 0.337 -15.107 1.00 0.00 C ATOM 505 CD1 PHE A 35 -3.468 0.405 -15.601 1.00 0.00 C ATOM 506 CD2 PHE A 35 -1.218 -0.346 -15.838 1.00 0.00 C ATOM 507 CE1 PHE A 35 -3.798 -0.195 -16.801 1.00 0.00 C ATOM 508 CE2 PHE A 35 -1.543 -0.949 -17.036 1.00 0.00 C ATOM 509 CZ PHE A 35 -2.833 -0.874 -17.519 1.00 0.00 C ATOM 0 H PHE A 35 -1.588 1.950 -11.537 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.790 0.950 -12.976 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -1.794 2.072 -13.941 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.814 0.684 -13.513 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -4.226 0.933 -15.042 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.206 -0.408 -15.467 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.809 -0.133 -17.177 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.787 -1.480 -17.596 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.088 -1.345 -18.457 1.00 0.00 H new ATOM 519 N ALA A 36 -3.950 -1.449 -12.473 1.00 0.00 N ATOM 520 CA ALA A 36 -4.128 -2.875 -12.214 1.00 0.00 C ATOM 521 C ALA A 36 -3.813 -3.211 -10.756 1.00 0.00 C ATOM 522 O ALA A 36 -3.534 -4.363 -10.427 1.00 0.00 O ATOM 523 CB ALA A 36 -3.280 -3.713 -13.163 1.00 0.00 C ATOM 0 H ALA A 36 -4.812 -0.967 -12.728 1.00 0.00 H new ATOM 0 HA ALA A 36 -5.175 -3.120 -12.396 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.431 -4.771 -12.948 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -3.573 -3.506 -14.192 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.228 -3.462 -13.028 1.00 0.00 H new ATOM 529 N ASN A 37 -3.885 -2.187 -9.900 1.00 0.00 N ATOM 530 CA ASN A 37 -3.634 -2.311 -8.458 1.00 0.00 C ATOM 531 C ASN A 37 -2.322 -3.028 -8.147 1.00 0.00 C ATOM 532 O ASN A 37 -2.268 -4.256 -8.077 1.00 0.00 O ATOM 533 CB ASN A 37 -4.804 -3.018 -7.762 1.00 0.00 C ATOM 534 CG ASN A 37 -6.008 -2.111 -7.587 1.00 0.00 C ATOM 535 OD1 ASN A 37 -6.515 -1.533 -8.550 1.00 0.00 O ATOM 536 ND2 ASN A 37 -6.482 -1.982 -6.358 1.00 0.00 N ATOM 0 H ASN A 37 -4.122 -1.238 -10.190 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.545 -1.297 -8.069 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.094 -3.893 -8.344 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.479 -3.377 -6.786 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.293 -1.389 -6.184 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.036 -2.476 -5.585 1.00 0.00 H new ATOM 543 N VAL A 38 -1.272 -2.252 -7.937 1.00 0.00 N ATOM 544 CA VAL A 38 0.035 -2.804 -7.615 1.00 0.00 C ATOM 545 C VAL A 38 0.760 -1.939 -6.585 1.00 0.00 C ATOM 546 O VAL A 38 1.316 -2.459 -5.621 1.00 0.00 O ATOM 547 CB VAL A 38 0.916 -2.985 -8.879 1.00 0.00 C ATOM 548 CG1 VAL A 38 0.869 -1.747 -9.763 1.00 0.00 C ATOM 549 CG2 VAL A 38 2.354 -3.312 -8.498 1.00 0.00 C ATOM 0 H VAL A 38 -1.299 -1.233 -7.984 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.136 -3.790 -7.184 1.00 0.00 H new ATOM 0 HB VAL A 38 0.511 -3.823 -9.446 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.496 -1.903 -10.641 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.158 -1.564 -10.078 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.236 -0.886 -9.204 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.951 -3.434 -9.402 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.765 -2.500 -7.898 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.376 -4.236 -7.921 1.00 0.00 H new ATOM 559 N ASN A 39 0.742 -0.627 -6.775 1.00 0.00 N ATOM 560 CA ASN A 39 1.399 0.285 -5.844 1.00 0.00 C ATOM 561 C ASN A 39 0.530 0.519 -4.614 1.00 0.00 C ATOM 562 O ASN A 39 -0.631 0.904 -4.730 1.00 0.00 O ATOM 563 CB ASN A 39 1.698 1.634 -6.511 1.00 0.00 C ATOM 564 CG ASN A 39 2.572 1.526 -7.746 1.00 0.00 C ATOM 565 OD1 ASN A 39 3.620 0.878 -7.735 1.00 0.00 O ATOM 566 ND2 ASN A 39 2.157 2.190 -8.815 1.00 0.00 N ATOM 0 H ASN A 39 0.282 -0.170 -7.562 1.00 0.00 H new ATOM 0 HA ASN A 39 2.338 -0.179 -5.542 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.756 2.110 -6.784 1.00 0.00 H new ATOM 0 HB3 ASN A 39 2.187 2.286 -5.787 1.00 0.00 H new ATOM 0 HD21 ASN A 39 2.712 2.177 -9.671 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.283 2.714 -8.782 1.00 0.00 H new ATOM 573 N CYS A 40 1.100 0.300 -3.438 1.00 0.00 N ATOM 574 CA CYS A 40 0.379 0.501 -2.186 1.00 0.00 C ATOM 575 C CYS A 40 0.668 1.888 -1.617 1.00 0.00 C ATOM 576 O CYS A 40 1.788 2.167 -1.172 1.00 0.00 O ATOM 577 CB CYS A 40 0.767 -0.585 -1.173 1.00 0.00 C ATOM 578 SG CYS A 40 0.274 -0.240 0.551 1.00 0.00 S ATOM 0 H CYS A 40 2.062 -0.018 -3.323 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.690 0.429 -2.385 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.316 -1.528 -1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.848 -0.722 -1.206 1.00 0.00 H new ATOM 583 N TRP A 41 -0.340 2.756 -1.628 1.00 0.00 N ATOM 584 CA TRP A 41 -0.183 4.106 -1.107 1.00 0.00 C ATOM 585 C TRP A 41 -0.941 4.271 0.198 1.00 0.00 C ATOM 586 O TRP A 41 -2.153 4.041 0.265 1.00 0.00 O ATOM 587 CB TRP A 41 -0.681 5.165 -2.098 1.00 0.00 C ATOM 588 CG TRP A 41 0.009 5.153 -3.425 1.00 0.00 C ATOM 589 CD1 TRP A 41 -0.136 4.238 -4.428 1.00 0.00 C ATOM 590 CD2 TRP A 41 0.954 6.112 -3.891 1.00 0.00 C ATOM 591 NE1 TRP A 41 0.658 4.582 -5.494 1.00 0.00 N ATOM 592 CE2 TRP A 41 1.343 5.726 -5.185 1.00 0.00 C ATOM 593 CE3 TRP A 41 1.505 7.261 -3.336 1.00 0.00 C ATOM 594 CZ2 TRP A 41 2.264 6.455 -5.932 1.00 0.00 C ATOM 595 CZ3 TRP A 41 2.414 7.983 -4.073 1.00 0.00 C ATOM 596 CH2 TRP A 41 2.789 7.580 -5.360 1.00 0.00 C ATOM 0 H TRP A 41 -1.270 2.547 -1.991 1.00 0.00 H new ATOM 0 HA TRP A 41 0.884 4.253 -0.941 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -1.749 5.019 -2.258 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -0.557 6.150 -1.648 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.780 3.372 -4.389 1.00 0.00 H new ATOM 0 HE1 TRP A 41 0.726 4.069 -6.373 1.00 0.00 H new ATOM 0 HE3 TRP A 41 1.224 7.581 -2.343 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 2.553 6.144 -6.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 2.847 8.878 -3.651 1.00 0.00 H new ATOM 0 HH2 TRP A 41 3.507 8.169 -5.912 1.00 0.00 H new ATOM 607 N CYS A 42 -0.236 4.694 1.225 1.00 0.00 N ATOM 608 CA CYS A 42 -0.842 4.921 2.519 1.00 0.00 C ATOM 609 C CYS A 42 -1.560 6.256 2.508 1.00 0.00 C ATOM 610 O CYS A 42 -1.021 7.250 2.012 1.00 0.00 O ATOM 611 CB CYS A 42 0.221 4.909 3.610 1.00 0.00 C ATOM 612 SG CYS A 42 1.269 3.430 3.579 1.00 0.00 S ATOM 0 H CYS A 42 0.765 4.889 1.188 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.557 4.125 2.725 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.850 5.793 3.504 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.266 4.979 4.582 1.00 0.00 H new ATOM 617 N GLU A 43 -2.769 6.283 3.044 1.00 0.00 N ATOM 618 CA GLU A 43 -3.542 7.510 3.086 1.00 0.00 C ATOM 619 C GLU A 43 -2.946 8.466 4.105 1.00 0.00 C ATOM 620 O GLU A 43 -2.970 8.202 5.310 1.00 0.00 O ATOM 621 CB GLU A 43 -5.002 7.224 3.433 1.00 0.00 C ATOM 622 CG GLU A 43 -5.721 6.376 2.399 1.00 0.00 C ATOM 623 CD GLU A 43 -7.169 6.135 2.765 1.00 0.00 C ATOM 624 OE1 GLU A 43 -7.424 5.552 3.834 1.00 0.00 O ATOM 625 OE2 GLU A 43 -8.060 6.536 1.990 1.00 0.00 O ATOM 0 H GLU A 43 -3.233 5.473 3.454 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.507 7.969 2.098 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.044 6.718 4.398 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.531 8.170 3.546 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.671 6.869 1.428 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.210 5.419 2.297 1.00 0.00 H new ATOM 632 N THR A 44 -2.409 9.566 3.615 1.00 0.00 N ATOM 633 CA THR A 44 -1.810 10.565 4.477 1.00 0.00 C ATOM 634 C THR A 44 -2.889 11.419 5.135 1.00 0.00 C ATOM 635 O THR A 44 -2.630 11.989 6.217 1.00 0.00 O ATOM 636 CB THR A 44 -0.827 11.457 3.693 1.00 0.00 C ATOM 637 OG1 THR A 44 -1.371 11.783 2.404 1.00 0.00 O ATOM 638 CG2 THR A 44 0.513 10.759 3.520 1.00 0.00 C ATOM 639 OXT THR A 44 -4.003 11.510 4.573 1.00 0.00 O ATOM 0 H THR A 44 -2.375 9.791 2.621 1.00 0.00 H new ATOM 0 HA THR A 44 -1.251 10.045 5.255 1.00 0.00 H new ATOM 0 HB THR A 44 -0.674 12.374 4.262 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.921 12.578 2.051 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.191 11.406 2.964 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.939 10.542 4.499 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.370 9.828 2.972 1.00 0.00 H new TER 647 THR A 44