USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 309 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 1 ASP N :NH3+ -121:sc= 1.26 (180deg=-0.278) USER MOD Single : A 2 LYS NZ :NH3+ 165:sc= -0.0557 (180deg=-0.295) USER MOD Single : A 6 SER OG : rot 18:sc= 1.3 USER MOD Single : A 13 ASN : amide:sc= 0.403 K(o=0.4,f=-0.61) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0272 USER MOD Single : A 17 ASN : amide:sc= -2.58! K(o=-2.6!,f=-0.91) USER MOD Single : A 19 ASN : amide:sc= -1.31 K(o=-1.3,f=-0.18) USER MOD Single : A 23 LYS NZ :NH3+ 136:sc= 1.09 (180deg=0.116) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 148:sc= 1.28 (180deg=0.711) USER MOD Single : A 31 HIS : no HD1:sc= -0.542 K(o=-0.54,f=-5.3!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0.234 K(o=0.23,f=-2.7!) USER MOD Single : A 39 ASN : amide:sc= -0.037 X(o=-0.037,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.759 -3.197 -4.436 1.00 0.00 N ATOM 2 CA ASP A 1 5.476 -2.541 -4.081 1.00 0.00 C ATOM 3 C ASP A 1 4.528 -2.507 -5.266 1.00 0.00 C ATOM 4 O ASP A 1 4.942 -2.267 -6.401 1.00 0.00 O ATOM 5 CB ASP A 1 5.739 -1.112 -3.602 1.00 0.00 C ATOM 6 CG ASP A 1 6.252 -1.049 -2.180 1.00 0.00 C ATOM 7 OD1 ASP A 1 6.449 -2.111 -1.567 1.00 0.00 O ATOM 8 OD2 ASP A 1 6.460 0.070 -1.666 1.00 0.00 O ATOM 0 H1 ASP A 1 6.911 -4.019 -3.817 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.726 -3.511 -5.427 1.00 0.00 H new ATOM 0 H3 ASP A 1 7.540 -2.522 -4.313 1.00 0.00 H new ATOM 0 HA ASP A 1 5.011 -3.121 -3.284 1.00 0.00 H new ATOM 0 HB2 ASP A 1 6.464 -0.640 -4.265 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.817 -0.535 -3.676 1.00 0.00 H new ATOM 15 N LYS A 2 3.255 -2.735 -4.993 1.00 0.00 N ATOM 16 CA LYS A 2 2.229 -2.719 -6.026 1.00 0.00 C ATOM 17 C LYS A 2 1.214 -1.619 -5.758 1.00 0.00 C ATOM 18 O LYS A 2 0.727 -1.473 -4.637 1.00 0.00 O ATOM 19 CB LYS A 2 1.513 -4.072 -6.103 1.00 0.00 C ATOM 20 CG LYS A 2 2.321 -5.161 -6.790 1.00 0.00 C ATOM 21 CD LYS A 2 2.561 -4.834 -8.255 1.00 0.00 C ATOM 22 CE LYS A 2 3.243 -5.983 -8.982 1.00 0.00 C ATOM 23 NZ LYS A 2 2.394 -7.202 -9.022 1.00 0.00 N ATOM 0 H LYS A 2 2.903 -2.935 -4.057 1.00 0.00 H new ATOM 0 HA LYS A 2 2.720 -2.525 -6.980 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.267 -4.399 -5.093 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.570 -3.943 -6.635 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.277 -5.282 -6.281 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.795 -6.112 -6.710 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.610 -4.610 -8.739 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.177 -3.938 -8.332 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.483 -5.676 -10.000 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.186 -6.215 -8.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.772 -7.865 -9.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.394 -7.656 -8.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.421 -6.939 -9.279 1.00 0.00 H new ATOM 37 N LEU A 3 0.911 -0.849 -6.790 1.00 0.00 N ATOM 38 CA LEU A 3 -0.043 0.242 -6.686 1.00 0.00 C ATOM 39 C LEU A 3 -1.471 -0.279 -6.806 1.00 0.00 C ATOM 40 O LEU A 3 -1.899 -0.693 -7.885 1.00 0.00 O ATOM 41 CB LEU A 3 0.225 1.270 -7.790 1.00 0.00 C ATOM 42 CG LEU A 3 -0.787 2.412 -7.884 1.00 0.00 C ATOM 43 CD1 LEU A 3 -0.769 3.248 -6.617 1.00 0.00 C ATOM 44 CD2 LEU A 3 -0.498 3.278 -9.100 1.00 0.00 C ATOM 0 H LEU A 3 1.317 -0.962 -7.719 1.00 0.00 H new ATOM 0 HA LEU A 3 0.075 0.714 -5.711 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.215 1.697 -7.632 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.251 0.751 -8.748 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.782 1.982 -7.995 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.496 4.056 -6.704 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.024 2.620 -5.763 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.226 3.669 -6.473 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.227 4.086 -9.153 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.504 3.698 -9.017 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.564 2.671 -10.003 1.00 0.00 H new ATOM 56 N ILE A 4 -2.207 -0.259 -5.706 1.00 0.00 N ATOM 57 CA ILE A 4 -3.586 -0.728 -5.721 1.00 0.00 C ATOM 58 C ILE A 4 -4.556 0.422 -5.474 1.00 0.00 C ATOM 59 O ILE A 4 -5.704 0.387 -5.921 1.00 0.00 O ATOM 60 CB ILE A 4 -3.846 -1.848 -4.689 1.00 0.00 C ATOM 61 CG1 ILE A 4 -3.696 -1.322 -3.260 1.00 0.00 C ATOM 62 CG2 ILE A 4 -2.898 -3.015 -4.931 1.00 0.00 C ATOM 63 CD1 ILE A 4 -4.252 -2.258 -2.210 1.00 0.00 C ATOM 0 H ILE A 4 -1.878 0.073 -4.799 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.754 -1.143 -6.715 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.871 -2.197 -4.812 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.640 -1.146 -3.055 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.201 -0.359 -3.181 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.090 -3.798 -4.198 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.056 -3.410 -5.934 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.868 -2.673 -4.834 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -4.111 -1.821 -1.222 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -5.316 -2.415 -2.389 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.730 -3.214 -2.262 1.00 0.00 H new ATOM 75 N GLY A 5 -4.095 1.444 -4.763 1.00 0.00 N ATOM 76 CA GLY A 5 -4.947 2.576 -4.481 1.00 0.00 C ATOM 77 C GLY A 5 -4.176 3.787 -4.004 1.00 0.00 C ATOM 78 O GLY A 5 -3.013 3.970 -4.356 1.00 0.00 O ATOM 0 H GLY A 5 -3.152 1.506 -4.380 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.505 2.838 -5.380 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.678 2.295 -3.723 1.00 0.00 H new ATOM 82 N SER A 6 -4.823 4.612 -3.200 1.00 0.00 N ATOM 83 CA SER A 6 -4.205 5.816 -2.681 1.00 0.00 C ATOM 84 C SER A 6 -4.527 5.994 -1.200 1.00 0.00 C ATOM 85 O SER A 6 -5.663 5.797 -0.773 1.00 0.00 O ATOM 86 CB SER A 6 -4.693 7.024 -3.486 1.00 0.00 C ATOM 87 OG SER A 6 -4.069 8.226 -3.061 1.00 0.00 O ATOM 0 H SER A 6 -5.784 4.467 -2.891 1.00 0.00 H new ATOM 0 HA SER A 6 -3.123 5.731 -2.779 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.488 6.862 -4.544 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.774 7.118 -3.381 1.00 0.00 H new ATOM 0 HG SER A 6 -3.262 8.012 -2.548 1.00 0.00 H new ATOM 93 N CYS A 7 -3.520 6.370 -0.426 1.00 0.00 N ATOM 94 CA CYS A 7 -3.685 6.580 1.003 1.00 0.00 C ATOM 95 C CYS A 7 -3.913 8.058 1.301 1.00 0.00 C ATOM 96 O CYS A 7 -3.400 8.594 2.282 1.00 0.00 O ATOM 97 CB CYS A 7 -2.453 6.071 1.755 1.00 0.00 C ATOM 98 SG CYS A 7 -1.976 4.370 1.307 1.00 0.00 S ATOM 0 H CYS A 7 -2.573 6.537 -0.768 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.558 6.021 1.339 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.615 6.739 1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.648 6.114 2.827 1.00 0.00 H new ATOM 103 N VAL A 8 -4.690 8.712 0.445 1.00 0.00 N ATOM 104 CA VAL A 8 -4.998 10.126 0.605 1.00 0.00 C ATOM 105 C VAL A 8 -6.490 10.351 0.412 1.00 0.00 C ATOM 106 O VAL A 8 -7.067 9.895 -0.577 1.00 0.00 O ATOM 107 CB VAL A 8 -4.220 11.007 -0.402 1.00 0.00 C ATOM 108 CG1 VAL A 8 -4.577 12.477 -0.227 1.00 0.00 C ATOM 109 CG2 VAL A 8 -2.721 10.809 -0.252 1.00 0.00 C ATOM 0 H VAL A 8 -5.121 8.280 -0.373 1.00 0.00 H new ATOM 0 HA VAL A 8 -4.696 10.414 1.612 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.510 10.698 -1.406 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.017 13.075 -0.946 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.645 12.614 -0.394 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.324 12.795 0.784 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.197 11.439 -0.971 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -2.417 11.082 0.759 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.472 9.764 -0.436 1.00 0.00 H new ATOM 119 N TRP A 9 -7.108 11.040 1.362 1.00 0.00 N ATOM 120 CA TRP A 9 -8.535 11.322 1.305 1.00 0.00 C ATOM 121 C TRP A 9 -8.886 12.119 0.053 1.00 0.00 C ATOM 122 O TRP A 9 -8.117 12.976 -0.388 1.00 0.00 O ATOM 123 CB TRP A 9 -8.976 12.063 2.572 1.00 0.00 C ATOM 124 CG TRP A 9 -8.230 13.340 2.832 1.00 0.00 C ATOM 125 CD1 TRP A 9 -8.486 14.571 2.295 1.00 0.00 C ATOM 126 CD2 TRP A 9 -7.095 13.506 3.688 1.00 0.00 C ATOM 127 NE1 TRP A 9 -7.586 15.490 2.776 1.00 0.00 N ATOM 128 CE2 TRP A 9 -6.721 14.860 3.629 1.00 0.00 C ATOM 129 CE3 TRP A 9 -6.361 12.640 4.502 1.00 0.00 C ATOM 130 CZ2 TRP A 9 -5.646 15.366 4.352 1.00 0.00 C ATOM 131 CZ3 TRP A 9 -5.294 13.143 5.218 1.00 0.00 C ATOM 132 CH2 TRP A 9 -4.946 14.496 5.139 1.00 0.00 C ATOM 0 H TRP A 9 -6.639 11.416 2.186 1.00 0.00 H new ATOM 0 HA TRP A 9 -9.074 10.376 1.253 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -10.040 12.286 2.496 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -8.849 11.401 3.429 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -9.279 14.789 1.595 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -7.566 16.481 2.536 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -6.624 11.595 4.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.374 16.410 4.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.719 12.482 5.849 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.106 14.860 5.712 1.00 0.00 H new ATOM 143 N GLY A 10 -10.039 11.822 -0.525 1.00 0.00 N ATOM 144 CA GLY A 10 -10.458 12.513 -1.728 1.00 0.00 C ATOM 145 C GLY A 10 -10.139 11.727 -2.985 1.00 0.00 C ATOM 146 O GLY A 10 -10.866 11.808 -3.975 1.00 0.00 O ATOM 0 H GLY A 10 -10.692 11.116 -0.184 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.531 12.700 -1.682 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.967 13.485 -1.776 1.00 0.00 H new ATOM 150 N ALA A 11 -9.052 10.965 -2.945 1.00 0.00 N ATOM 151 CA ALA A 11 -8.636 10.156 -4.087 1.00 0.00 C ATOM 152 C ALA A 11 -9.680 9.090 -4.410 1.00 0.00 C ATOM 153 O ALA A 11 -10.376 8.604 -3.520 1.00 0.00 O ATOM 154 CB ALA A 11 -7.288 9.511 -3.813 1.00 0.00 C ATOM 0 H ALA A 11 -8.441 10.890 -2.132 1.00 0.00 H new ATOM 0 HA ALA A 11 -8.542 10.812 -4.953 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.990 8.911 -4.673 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.543 10.287 -3.636 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.362 8.872 -2.933 1.00 0.00 H new ATOM 160 N VAL A 12 -9.790 8.739 -5.686 1.00 0.00 N ATOM 161 CA VAL A 12 -10.756 7.737 -6.126 1.00 0.00 C ATOM 162 C VAL A 12 -10.482 6.389 -5.463 1.00 0.00 C ATOM 163 O VAL A 12 -11.372 5.787 -4.862 1.00 0.00 O ATOM 164 CB VAL A 12 -10.733 7.569 -7.661 1.00 0.00 C ATOM 165 CG1 VAL A 12 -11.768 6.548 -8.110 1.00 0.00 C ATOM 166 CG2 VAL A 12 -10.965 8.905 -8.349 1.00 0.00 C ATOM 0 H VAL A 12 -9.222 9.133 -6.436 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.744 8.089 -5.828 1.00 0.00 H new ATOM 0 HB VAL A 12 -9.748 7.201 -7.947 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -11.733 6.447 -9.195 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -11.552 5.584 -7.649 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -12.761 6.880 -7.809 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.945 8.766 -9.430 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -11.935 9.304 -8.052 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.181 9.605 -8.059 1.00 0.00 H new ATOM 176 N ASN A 13 -9.243 5.931 -5.561 1.00 0.00 N ATOM 177 CA ASN A 13 -8.834 4.659 -4.967 1.00 0.00 C ATOM 178 C ASN A 13 -8.409 4.847 -3.512 1.00 0.00 C ATOM 179 O ASN A 13 -7.466 4.208 -3.045 1.00 0.00 O ATOM 180 CB ASN A 13 -7.668 4.060 -5.760 1.00 0.00 C ATOM 181 CG ASN A 13 -8.086 3.450 -7.083 1.00 0.00 C ATOM 182 OD1 ASN A 13 -8.793 4.070 -7.880 1.00 0.00 O ATOM 183 ND2 ASN A 13 -7.621 2.239 -7.342 1.00 0.00 N ATOM 0 H ASN A 13 -8.495 6.423 -6.050 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.688 3.982 -4.999 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.928 4.838 -5.946 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.182 3.295 -5.154 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.845 1.785 -8.228 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.039 1.759 -6.656 1.00 0.00 H new ATOM 190 N TYR A 14 -9.097 5.733 -2.807 1.00 0.00 N ATOM 191 CA TYR A 14 -8.784 6.022 -1.414 1.00 0.00 C ATOM 192 C TYR A 14 -8.974 4.804 -0.513 1.00 0.00 C ATOM 193 O TYR A 14 -9.999 4.124 -0.565 1.00 0.00 O ATOM 194 CB TYR A 14 -9.652 7.177 -0.902 1.00 0.00 C ATOM 195 CG TYR A 14 -9.504 7.450 0.584 1.00 0.00 C ATOM 196 CD1 TYR A 14 -8.251 7.585 1.169 1.00 0.00 C ATOM 197 CD2 TYR A 14 -10.622 7.568 1.398 1.00 0.00 C ATOM 198 CE1 TYR A 14 -8.117 7.829 2.521 1.00 0.00 C ATOM 199 CE2 TYR A 14 -10.496 7.812 2.753 1.00 0.00 C ATOM 200 CZ TYR A 14 -9.242 7.942 3.309 1.00 0.00 C ATOM 201 OH TYR A 14 -9.112 8.184 4.659 1.00 0.00 O ATOM 0 H TYR A 14 -9.881 6.268 -3.180 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.732 6.304 -1.377 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -9.397 8.082 -1.454 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -10.697 6.956 -1.118 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.367 7.498 0.555 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -11.607 7.468 0.966 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.135 7.931 2.959 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -11.376 7.900 3.373 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.001 8.237 5.069 1.00 0.00 H new ATOM 211 N THR A 15 -7.986 4.577 0.337 1.00 0.00 N ATOM 212 CA THR A 15 -8.013 3.496 1.299 1.00 0.00 C ATOM 213 C THR A 15 -7.064 3.845 2.446 1.00 0.00 C ATOM 214 O THR A 15 -5.891 4.157 2.232 1.00 0.00 O ATOM 215 CB THR A 15 -7.650 2.128 0.663 1.00 0.00 C ATOM 216 OG1 THR A 15 -7.784 1.075 1.630 1.00 0.00 O ATOM 217 CG2 THR A 15 -6.237 2.124 0.098 1.00 0.00 C ATOM 0 H THR A 15 -7.139 5.143 0.376 1.00 0.00 H new ATOM 0 HA THR A 15 -9.030 3.387 1.677 1.00 0.00 H new ATOM 0 HB THR A 15 -8.345 1.960 -0.160 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.554 0.218 1.214 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.022 1.148 -0.338 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.150 2.892 -0.671 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.525 2.329 0.897 1.00 0.00 H new ATOM 225 N SER A 16 -7.595 3.850 3.657 1.00 0.00 N ATOM 226 CA SER A 16 -6.813 4.210 4.827 1.00 0.00 C ATOM 227 C SER A 16 -5.950 3.051 5.313 1.00 0.00 C ATOM 228 O SER A 16 -4.733 3.185 5.458 1.00 0.00 O ATOM 229 CB SER A 16 -7.754 4.670 5.937 1.00 0.00 C ATOM 230 OG SER A 16 -8.844 3.773 6.069 1.00 0.00 O ATOM 0 H SER A 16 -8.566 3.608 3.855 1.00 0.00 H new ATOM 0 HA SER A 16 -6.138 5.020 4.551 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.211 4.732 6.880 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.124 5.671 5.716 1.00 0.00 H new ATOM 0 HG SER A 16 -9.437 4.082 6.786 1.00 0.00 H new ATOM 236 N ASN A 17 -6.584 1.918 5.568 1.00 0.00 N ATOM 237 CA ASN A 17 -5.883 0.738 6.054 1.00 0.00 C ATOM 238 C ASN A 17 -5.240 -0.026 4.898 1.00 0.00 C ATOM 239 O ASN A 17 -5.554 -1.192 4.653 1.00 0.00 O ATOM 240 CB ASN A 17 -6.844 -0.160 6.835 1.00 0.00 C ATOM 241 CG ASN A 17 -6.148 -1.002 7.891 1.00 0.00 C ATOM 242 OD1 ASN A 17 -6.785 -1.799 8.580 1.00 0.00 O ATOM 243 ND2 ASN A 17 -4.843 -0.820 8.049 1.00 0.00 N ATOM 0 H ASN A 17 -7.588 1.789 5.446 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.086 1.058 6.725 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.602 0.459 7.314 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.364 -0.818 6.139 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.337 -1.349 8.759 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.346 -0.151 7.460 1.00 0.00 H new ATOM 250 N CYS A 18 -4.341 0.657 4.195 1.00 0.00 N ATOM 251 CA CYS A 18 -3.626 0.093 3.052 1.00 0.00 C ATOM 252 C CYS A 18 -2.933 -1.218 3.425 1.00 0.00 C ATOM 253 O CYS A 18 -3.007 -2.201 2.687 1.00 0.00 O ATOM 254 CB CYS A 18 -2.602 1.116 2.543 1.00 0.00 C ATOM 255 SG CYS A 18 -1.605 0.571 1.115 1.00 0.00 S ATOM 0 H CYS A 18 -4.086 1.623 4.403 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.344 -0.129 2.262 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.130 2.030 2.270 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.928 1.370 3.361 1.00 0.00 H new ATOM 260 N ASN A 19 -2.271 -1.227 4.580 1.00 0.00 N ATOM 261 CA ASN A 19 -1.568 -2.415 5.061 1.00 0.00 C ATOM 262 C ASN A 19 -2.508 -3.616 5.129 1.00 0.00 C ATOM 263 O ASN A 19 -2.185 -4.688 4.616 1.00 0.00 O ATOM 264 CB ASN A 19 -0.958 -2.138 6.444 1.00 0.00 C ATOM 265 CG ASN A 19 -0.086 -3.271 6.990 1.00 0.00 C ATOM 266 OD1 ASN A 19 0.413 -3.183 8.112 1.00 0.00 O ATOM 267 ND2 ASN A 19 0.107 -4.333 6.221 1.00 0.00 N ATOM 0 H ASN A 19 -2.207 -0.422 5.203 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.769 -2.651 4.358 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.358 -1.230 6.388 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.765 -1.944 7.151 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.682 -5.106 6.555 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.320 -4.377 5.296 1.00 0.00 H new ATOM 274 N ALA A 20 -3.666 -3.435 5.753 1.00 0.00 N ATOM 275 CA ALA A 20 -4.640 -4.515 5.877 1.00 0.00 C ATOM 276 C ALA A 20 -5.201 -4.916 4.522 1.00 0.00 C ATOM 277 O ALA A 20 -5.362 -6.101 4.245 1.00 0.00 O ATOM 278 CB ALA A 20 -5.765 -4.125 6.816 1.00 0.00 C ATOM 0 H ALA A 20 -3.954 -2.554 6.180 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.119 -5.376 6.296 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.477 -4.947 6.891 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.356 -3.907 7.803 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.271 -3.240 6.430 1.00 0.00 H new ATOM 284 N GLU A 21 -5.496 -3.928 3.682 1.00 0.00 N ATOM 285 CA GLU A 21 -6.038 -4.188 2.352 1.00 0.00 C ATOM 286 C GLU A 21 -5.087 -5.079 1.562 1.00 0.00 C ATOM 287 O GLU A 21 -5.486 -6.111 1.018 1.00 0.00 O ATOM 288 CB GLU A 21 -6.270 -2.869 1.609 1.00 0.00 C ATOM 289 CG GLU A 21 -6.840 -3.039 0.208 1.00 0.00 C ATOM 290 CD GLU A 21 -8.129 -3.833 0.193 1.00 0.00 C ATOM 291 OE1 GLU A 21 -9.040 -3.503 0.978 1.00 0.00 O ATOM 292 OE2 GLU A 21 -8.243 -4.778 -0.619 1.00 0.00 O ATOM 0 H GLU A 21 -5.369 -2.939 3.899 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.993 -4.703 2.456 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.950 -2.249 2.194 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.325 -2.330 1.543 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.018 -2.056 -0.229 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.103 -3.538 -0.421 1.00 0.00 H new ATOM 299 N CYS A 22 -3.825 -4.684 1.526 1.00 0.00 N ATOM 300 CA CYS A 22 -2.803 -5.441 0.825 1.00 0.00 C ATOM 301 C CYS A 22 -2.630 -6.823 1.446 1.00 0.00 C ATOM 302 O CYS A 22 -2.543 -7.829 0.739 1.00 0.00 O ATOM 303 CB CYS A 22 -1.482 -4.679 0.857 1.00 0.00 C ATOM 304 SG CYS A 22 -1.532 -3.080 -0.004 1.00 0.00 S ATOM 0 H CYS A 22 -3.483 -3.836 1.978 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.117 -5.571 -0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.195 -4.512 1.895 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.706 -5.298 0.407 1.00 0.00 H new ATOM 309 N LYS A 23 -2.597 -6.867 2.773 1.00 0.00 N ATOM 310 CA LYS A 23 -2.447 -8.122 3.500 1.00 0.00 C ATOM 311 C LYS A 23 -3.613 -9.058 3.183 1.00 0.00 C ATOM 312 O LYS A 23 -3.430 -10.263 3.009 1.00 0.00 O ATOM 313 CB LYS A 23 -2.384 -7.853 5.006 1.00 0.00 C ATOM 314 CG LYS A 23 -1.839 -9.015 5.817 1.00 0.00 C ATOM 315 CD LYS A 23 -0.375 -9.273 5.498 1.00 0.00 C ATOM 316 CE LYS A 23 0.189 -10.399 6.345 1.00 0.00 C ATOM 317 NZ LYS A 23 1.632 -10.630 6.070 1.00 0.00 N ATOM 0 H LYS A 23 -2.673 -6.043 3.370 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.518 -8.600 3.187 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.761 -6.976 5.183 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.385 -7.611 5.364 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.950 -8.803 6.880 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.422 -9.912 5.609 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.270 -9.523 4.442 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.201 -8.364 5.669 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.054 -10.162 7.400 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.369 -11.315 6.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.141 -10.756 6.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.742 -11.484 5.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.024 -9.812 5.562 1.00 0.00 H new ATOM 331 N ARG A 24 -4.805 -8.478 3.100 1.00 0.00 N ATOM 332 CA ARG A 24 -6.020 -9.221 2.796 1.00 0.00 C ATOM 333 C ARG A 24 -5.943 -9.822 1.403 1.00 0.00 C ATOM 334 O ARG A 24 -6.192 -11.012 1.212 1.00 0.00 O ATOM 335 CB ARG A 24 -7.231 -8.291 2.878 1.00 0.00 C ATOM 336 CG ARG A 24 -8.570 -9.004 2.771 1.00 0.00 C ATOM 337 CD ARG A 24 -8.865 -9.820 4.017 1.00 0.00 C ATOM 338 NE ARG A 24 -8.973 -8.979 5.209 1.00 0.00 N ATOM 339 CZ ARG A 24 -9.215 -9.445 6.432 1.00 0.00 C ATOM 340 NH1 ARG A 24 -9.340 -10.752 6.638 1.00 0.00 N ATOM 341 NH2 ARG A 24 -9.319 -8.604 7.453 1.00 0.00 N ATOM 0 H ARG A 24 -4.955 -7.479 3.242 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.124 -10.025 3.524 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.195 -7.748 3.822 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.161 -7.550 2.081 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.363 -8.272 2.618 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.567 -9.658 1.899 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.794 -10.372 3.877 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.075 -10.557 4.163 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.855 -7.972 5.096 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.250 -11.402 5.857 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.525 -11.105 7.577 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.214 -7.601 7.300 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.504 -8.960 8.391 1.00 0.00 H new ATOM 355 N ARG A 25 -5.600 -8.983 0.436 1.00 0.00 N ATOM 356 CA ARG A 25 -5.488 -9.412 -0.952 1.00 0.00 C ATOM 357 C ARG A 25 -4.465 -10.533 -1.094 1.00 0.00 C ATOM 358 O ARG A 25 -4.670 -11.482 -1.852 1.00 0.00 O ATOM 359 CB ARG A 25 -5.107 -8.237 -1.850 1.00 0.00 C ATOM 360 CG ARG A 25 -6.135 -7.120 -1.852 1.00 0.00 C ATOM 361 CD ARG A 25 -5.843 -6.097 -2.933 1.00 0.00 C ATOM 362 NE ARG A 25 -6.789 -4.984 -2.903 1.00 0.00 N ATOM 363 CZ ARG A 25 -6.928 -4.104 -3.891 1.00 0.00 C ATOM 364 NH1 ARG A 25 -6.199 -4.226 -4.994 1.00 0.00 N ATOM 365 NH2 ARG A 25 -7.795 -3.104 -3.775 1.00 0.00 N ATOM 0 H ARG A 25 -5.393 -7.996 0.588 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.461 -9.791 -1.265 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.147 -7.837 -1.524 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.972 -8.598 -2.870 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.129 -7.540 -2.006 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.143 -6.630 -0.878 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.830 -5.715 -2.807 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.882 -6.580 -3.909 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.377 -4.875 -2.077 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.533 -4.994 -5.083 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.305 -3.552 -5.752 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.355 -3.010 -2.928 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.901 -2.430 -4.533 1.00 0.00 H new ATOM 379 N GLY A 26 -3.369 -10.428 -0.357 1.00 0.00 N ATOM 380 CA GLY A 26 -2.347 -11.452 -0.416 1.00 0.00 C ATOM 381 C GLY A 26 -0.955 -10.893 -0.619 1.00 0.00 C ATOM 382 O GLY A 26 -0.175 -11.428 -1.406 1.00 0.00 O ATOM 0 H GLY A 26 -3.170 -9.655 0.278 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.368 -12.031 0.507 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.578 -12.140 -1.229 1.00 0.00 H new ATOM 386 N TYR A 27 -0.634 -9.827 0.096 1.00 0.00 N ATOM 387 CA TYR A 27 0.680 -9.212 -0.001 1.00 0.00 C ATOM 388 C TYR A 27 1.396 -9.293 1.336 1.00 0.00 C ATOM 389 O TYR A 27 0.769 -9.555 2.365 1.00 0.00 O ATOM 390 CB TYR A 27 0.587 -7.747 -0.433 1.00 0.00 C ATOM 391 CG TYR A 27 0.131 -7.542 -1.858 1.00 0.00 C ATOM 392 CD1 TYR A 27 -1.216 -7.574 -2.191 1.00 0.00 C ATOM 393 CD2 TYR A 27 1.053 -7.290 -2.867 1.00 0.00 C ATOM 394 CE1 TYR A 27 -1.636 -7.366 -3.489 1.00 0.00 C ATOM 395 CE2 TYR A 27 0.641 -7.078 -4.168 1.00 0.00 C ATOM 396 CZ TYR A 27 -0.706 -7.117 -4.475 1.00 0.00 C ATOM 397 OH TYR A 27 -1.124 -6.899 -5.768 1.00 0.00 O ATOM 0 H TYR A 27 -1.267 -9.369 0.751 1.00 0.00 H new ATOM 0 HA TYR A 27 1.241 -9.760 -0.758 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.102 -7.228 0.234 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.565 -7.281 -0.307 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.948 -7.765 -1.421 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.106 -7.260 -2.630 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.688 -7.398 -3.731 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.368 -6.883 -4.942 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.345 -6.737 -6.341 1.00 0.00 H new ATOM 407 N LYS A 28 2.703 -9.061 1.313 1.00 0.00 N ATOM 408 CA LYS A 28 3.515 -9.096 2.523 1.00 0.00 C ATOM 409 C LYS A 28 2.987 -8.083 3.533 1.00 0.00 C ATOM 410 O LYS A 28 2.795 -8.401 4.710 1.00 0.00 O ATOM 411 CB LYS A 28 4.976 -8.790 2.189 1.00 0.00 C ATOM 412 CG LYS A 28 5.559 -9.703 1.123 1.00 0.00 C ATOM 413 CD LYS A 28 6.929 -9.227 0.667 1.00 0.00 C ATOM 414 CE LYS A 28 7.435 -10.044 -0.510 1.00 0.00 C ATOM 415 NZ LYS A 28 8.737 -9.540 -1.023 1.00 0.00 N ATOM 0 H LYS A 28 3.226 -8.845 0.464 1.00 0.00 H new ATOM 0 HA LYS A 28 3.457 -10.094 2.957 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.055 -7.756 1.853 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.574 -8.877 3.096 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.637 -10.717 1.515 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.884 -9.743 0.268 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.876 -8.175 0.386 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.635 -9.301 1.494 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.544 -11.086 -0.208 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.696 -10.020 -1.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.295 -10.335 -1.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.567 -8.851 -1.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.260 -9.081 -0.250 1.00 0.00 H new ATOM 429 N GLY A 29 2.731 -6.869 3.061 1.00 0.00 N ATOM 430 CA GLY A 29 2.210 -5.837 3.928 1.00 0.00 C ATOM 431 C GLY A 29 1.752 -4.614 3.163 1.00 0.00 C ATOM 432 O GLY A 29 1.290 -4.720 2.029 1.00 0.00 O ATOM 0 H GLY A 29 2.876 -6.584 2.093 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.374 -6.237 4.502 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.978 -5.547 4.644 1.00 0.00 H new ATOM 436 N GLY A 30 1.901 -3.456 3.779 1.00 0.00 N ATOM 437 CA GLY A 30 1.513 -2.205 3.160 1.00 0.00 C ATOM 438 C GLY A 30 2.053 -1.034 3.947 1.00 0.00 C ATOM 439 O GLY A 30 2.107 -1.091 5.175 1.00 0.00 O ATOM 0 H GLY A 30 2.292 -3.357 4.716 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.888 -2.167 2.137 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.426 -2.142 3.103 1.00 0.00 H new ATOM 443 N HIS A 31 2.486 0.013 3.261 1.00 0.00 N ATOM 444 CA HIS A 31 3.055 1.174 3.949 1.00 0.00 C ATOM 445 C HIS A 31 2.839 2.476 3.186 1.00 0.00 C ATOM 446 O HIS A 31 3.292 3.530 3.625 1.00 0.00 O ATOM 447 CB HIS A 31 4.560 0.963 4.200 1.00 0.00 C ATOM 448 CG HIS A 31 5.374 0.654 2.970 1.00 0.00 C ATOM 449 ND1 HIS A 31 6.738 0.477 3.002 1.00 0.00 N ATOM 450 CD2 HIS A 31 5.011 0.469 1.674 1.00 0.00 C ATOM 451 CE1 HIS A 31 7.176 0.196 1.788 1.00 0.00 C ATOM 452 NE2 HIS A 31 6.149 0.187 0.967 1.00 0.00 N ATOM 0 H HIS A 31 2.458 0.088 2.244 1.00 0.00 H new ATOM 0 HA HIS A 31 2.529 1.263 4.899 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.964 1.860 4.669 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.683 0.148 4.913 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.009 0.533 1.275 1.00 0.00 H new ATOM 0 HE1 HIS A 31 8.204 0.006 1.516 1.00 0.00 H new ATOM 0 HE2 HIS A 31 6.193 0.000 -0.035 1.00 0.00 H new ATOM 461 N CYS A 32 2.148 2.402 2.051 1.00 0.00 N ATOM 462 CA CYS A 32 1.872 3.585 1.230 1.00 0.00 C ATOM 463 C CYS A 32 3.167 4.290 0.816 1.00 0.00 C ATOM 464 O CYS A 32 3.188 5.501 0.652 1.00 0.00 O ATOM 465 CB CYS A 32 0.980 4.579 1.991 1.00 0.00 C ATOM 466 SG CYS A 32 -0.555 3.864 2.666 1.00 0.00 S ATOM 0 H CYS A 32 1.767 1.534 1.675 1.00 0.00 H new ATOM 0 HA CYS A 32 1.354 3.242 0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.556 5.009 2.811 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.719 5.398 1.321 1.00 0.00 H new ATOM 471 N GLY A 33 4.247 3.531 0.658 1.00 0.00 N ATOM 472 CA GLY A 33 5.520 4.128 0.287 1.00 0.00 C ATOM 473 C GLY A 33 6.246 4.695 1.498 1.00 0.00 C ATOM 474 O GLY A 33 5.621 5.274 2.387 1.00 0.00 O ATOM 0 H GLY A 33 4.265 2.518 0.779 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.147 3.379 -0.196 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.352 4.921 -0.442 1.00 0.00 H new ATOM 478 N SER A 34 7.558 4.511 1.552 1.00 0.00 N ATOM 479 CA SER A 34 8.355 4.988 2.675 1.00 0.00 C ATOM 480 C SER A 34 8.810 6.441 2.495 1.00 0.00 C ATOM 481 O SER A 34 9.788 6.873 3.108 1.00 0.00 O ATOM 482 CB SER A 34 9.565 4.076 2.872 1.00 0.00 C ATOM 483 OG SER A 34 9.161 2.728 3.053 1.00 0.00 O ATOM 0 H SER A 34 8.095 4.033 0.829 1.00 0.00 H new ATOM 0 HA SER A 34 7.722 4.961 3.562 1.00 0.00 H new ATOM 0 HB2 SER A 34 10.224 4.149 2.007 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.138 4.407 3.738 1.00 0.00 H new ATOM 0 HG SER A 34 9.952 2.163 3.175 1.00 0.00 H new ATOM 489 N PHE A 35 8.084 7.194 1.679 1.00 0.00 N ATOM 490 CA PHE A 35 8.398 8.600 1.442 1.00 0.00 C ATOM 491 C PHE A 35 7.249 9.272 0.705 1.00 0.00 C ATOM 492 O PHE A 35 6.734 10.300 1.142 1.00 0.00 O ATOM 493 CB PHE A 35 9.697 8.761 0.641 1.00 0.00 C ATOM 494 CG PHE A 35 10.047 10.198 0.358 1.00 0.00 C ATOM 495 CD1 PHE A 35 10.053 11.140 1.375 1.00 0.00 C ATOM 496 CD2 PHE A 35 10.355 10.609 -0.928 1.00 0.00 C ATOM 497 CE1 PHE A 35 10.360 12.462 1.113 1.00 0.00 C ATOM 498 CE2 PHE A 35 10.663 11.927 -1.197 1.00 0.00 C ATOM 499 CZ PHE A 35 10.665 12.855 -0.176 1.00 0.00 C ATOM 0 H PHE A 35 7.270 6.854 1.167 1.00 0.00 H new ATOM 0 HA PHE A 35 8.540 9.078 2.411 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.515 8.296 1.191 1.00 0.00 H new ATOM 0 HB3 PHE A 35 9.603 8.224 -0.303 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.815 10.837 2.384 1.00 0.00 H new ATOM 0 HD2 PHE A 35 10.354 9.888 -1.732 1.00 0.00 H new ATOM 0 HE1 PHE A 35 10.361 13.186 1.914 1.00 0.00 H new ATOM 0 HE2 PHE A 35 10.902 12.232 -2.205 1.00 0.00 H new ATOM 0 HZ PHE A 35 10.905 13.887 -0.384 1.00 0.00 H new ATOM 509 N LEU A 36 6.836 8.669 -0.399 1.00 0.00 N ATOM 510 CA LEU A 36 5.729 9.186 -1.186 1.00 0.00 C ATOM 511 C LEU A 36 4.439 8.546 -0.700 1.00 0.00 C ATOM 512 O LEU A 36 3.766 7.831 -1.449 1.00 0.00 O ATOM 513 CB LEU A 36 5.920 8.918 -2.685 1.00 0.00 C ATOM 514 CG LEU A 36 7.107 9.616 -3.351 1.00 0.00 C ATOM 515 CD1 LEU A 36 8.397 8.856 -3.105 1.00 0.00 C ATOM 516 CD2 LEU A 36 6.859 9.770 -4.843 1.00 0.00 C ATOM 0 H LEU A 36 7.254 7.816 -0.771 1.00 0.00 H new ATOM 0 HA LEU A 36 5.687 10.267 -1.055 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.030 7.843 -2.829 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.010 9.218 -3.205 1.00 0.00 H new ATOM 0 HG LEU A 36 7.210 10.606 -2.907 1.00 0.00 H new ATOM 0 HD11 LEU A 36 9.223 9.375 -3.590 1.00 0.00 H new ATOM 0 HD12 LEU A 36 8.585 8.796 -2.033 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.310 7.850 -3.515 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.712 10.268 -5.304 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.727 8.786 -5.293 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.961 10.366 -5.003 1.00 0.00 H new ATOM 528 N ASN A 37 4.139 8.787 0.573 1.00 0.00 N ATOM 529 CA ASN A 37 2.956 8.236 1.251 1.00 0.00 C ATOM 530 C ASN A 37 1.631 8.769 0.693 1.00 0.00 C ATOM 531 O ASN A 37 0.733 9.155 1.443 1.00 0.00 O ATOM 532 CB ASN A 37 3.035 8.512 2.759 1.00 0.00 C ATOM 533 CG ASN A 37 3.143 9.991 3.087 1.00 0.00 C ATOM 534 OD1 ASN A 37 4.125 10.650 2.741 1.00 0.00 O ATOM 535 ND2 ASN A 37 2.138 10.526 3.762 1.00 0.00 N ATOM 0 H ASN A 37 4.714 9.377 1.175 1.00 0.00 H new ATOM 0 HA ASN A 37 2.966 7.162 1.064 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.150 8.102 3.245 1.00 0.00 H new ATOM 0 HB3 ASN A 37 3.897 7.990 3.174 1.00 0.00 H new ATOM 0 HD21 ASN A 37 2.161 11.515 4.012 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.341 9.950 4.032 1.00 0.00 H new ATOM 542 N VAL A 38 1.502 8.761 -0.620 1.00 0.00 N ATOM 543 CA VAL A 38 0.289 9.216 -1.272 1.00 0.00 C ATOM 544 C VAL A 38 -0.470 8.038 -1.875 1.00 0.00 C ATOM 545 O VAL A 38 -1.698 7.993 -1.848 1.00 0.00 O ATOM 546 CB VAL A 38 0.584 10.271 -2.364 1.00 0.00 C ATOM 547 CG1 VAL A 38 1.048 11.572 -1.731 1.00 0.00 C ATOM 548 CG2 VAL A 38 1.626 9.766 -3.353 1.00 0.00 C ATOM 0 H VAL A 38 2.229 8.442 -1.260 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.330 9.688 -0.510 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.341 10.453 -2.912 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.252 12.304 -2.512 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.269 11.953 -1.070 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.956 11.393 -1.156 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.811 10.530 -4.108 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.553 9.546 -2.824 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.260 8.860 -3.836 1.00 0.00 H new ATOM 558 N ASN A 39 0.265 7.078 -2.416 1.00 0.00 N ATOM 559 CA ASN A 39 -0.347 5.903 -3.025 1.00 0.00 C ATOM 560 C ASN A 39 -0.279 4.702 -2.098 1.00 0.00 C ATOM 561 O ASN A 39 0.653 4.569 -1.309 1.00 0.00 O ATOM 562 CB ASN A 39 0.328 5.566 -4.354 1.00 0.00 C ATOM 563 CG ASN A 39 0.102 6.629 -5.406 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.038 6.938 -5.758 1.00 0.00 O ATOM 565 ND2 ASN A 39 1.181 7.196 -5.915 1.00 0.00 N ATOM 0 H ASN A 39 1.284 7.088 -2.447 1.00 0.00 H new ATOM 0 HA ASN A 39 -1.395 6.141 -3.208 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.399 5.442 -4.192 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.052 4.612 -4.719 1.00 0.00 H new ATOM 0 HD21 ASN A 39 1.089 7.920 -6.628 1.00 0.00 H new ATOM 0 HD22 ASN A 39 2.106 6.910 -5.595 1.00 0.00 H new ATOM 572 N CYS A 40 -1.262 3.824 -2.211 1.00 0.00 N ATOM 573 CA CYS A 40 -1.310 2.616 -1.399 1.00 0.00 C ATOM 574 C CYS A 40 -0.399 1.558 -2.005 1.00 0.00 C ATOM 575 O CYS A 40 -0.824 0.750 -2.836 1.00 0.00 O ATOM 576 CB CYS A 40 -2.750 2.098 -1.288 1.00 0.00 C ATOM 577 SG CYS A 40 -2.939 0.504 -0.414 1.00 0.00 S ATOM 0 H CYS A 40 -2.042 3.925 -2.860 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.960 2.847 -0.393 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.351 2.849 -0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.160 1.994 -2.293 1.00 0.00 H new ATOM 582 N TRP A 41 0.864 1.591 -1.608 1.00 0.00 N ATOM 583 CA TRP A 41 1.844 0.653 -2.115 1.00 0.00 C ATOM 584 C TRP A 41 1.894 -0.595 -1.255 1.00 0.00 C ATOM 585 O TRP A 41 2.330 -0.551 -0.096 1.00 0.00 O ATOM 586 CB TRP A 41 3.237 1.285 -2.173 1.00 0.00 C ATOM 587 CG TRP A 41 3.316 2.465 -3.086 1.00 0.00 C ATOM 588 CD1 TRP A 41 3.280 3.781 -2.733 1.00 0.00 C ATOM 589 CD2 TRP A 41 3.429 2.433 -4.511 1.00 0.00 C ATOM 590 NE1 TRP A 41 3.372 4.569 -3.850 1.00 0.00 N ATOM 591 CE2 TRP A 41 3.462 3.767 -4.955 1.00 0.00 C ATOM 592 CE3 TRP A 41 3.508 1.407 -5.455 1.00 0.00 C ATOM 593 CZ2 TRP A 41 3.571 4.102 -6.302 1.00 0.00 C ATOM 594 CZ3 TRP A 41 3.616 1.741 -6.790 1.00 0.00 C ATOM 595 CH2 TRP A 41 3.646 3.078 -7.203 1.00 0.00 C ATOM 0 H TRP A 41 1.232 2.262 -0.933 1.00 0.00 H new ATOM 0 HA TRP A 41 1.538 0.380 -3.125 1.00 0.00 H new ATOM 0 HB2 TRP A 41 3.531 1.591 -1.169 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.956 0.533 -2.500 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.192 4.149 -1.721 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.373 5.589 -3.857 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.485 0.372 -5.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.595 5.133 -6.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.678 0.956 -7.529 1.00 0.00 H new ATOM 0 HH2 TRP A 41 3.730 3.305 -8.256 1.00 0.00 H new ATOM 606 N CYS A 42 1.465 -1.702 -1.832 1.00 0.00 N ATOM 607 CA CYS A 42 1.477 -2.976 -1.141 1.00 0.00 C ATOM 608 C CYS A 42 2.902 -3.481 -1.039 1.00 0.00 C ATOM 609 O CYS A 42 3.593 -3.588 -2.054 1.00 0.00 O ATOM 610 CB CYS A 42 0.623 -3.992 -1.893 1.00 0.00 C ATOM 611 SG CYS A 42 -1.144 -3.582 -1.929 1.00 0.00 S ATOM 0 H CYS A 42 1.102 -1.743 -2.784 1.00 0.00 H new ATOM 0 HA CYS A 42 1.064 -2.843 -0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.988 -4.073 -2.917 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.750 -4.971 -1.431 1.00 0.00 H new ATOM 616 N GLU A 43 3.344 -3.786 0.173 1.00 0.00 N ATOM 617 CA GLU A 43 4.695 -4.277 0.375 1.00 0.00 C ATOM 618 C GLU A 43 4.855 -5.632 -0.294 1.00 0.00 C ATOM 619 O GLU A 43 4.141 -6.587 0.023 1.00 0.00 O ATOM 620 CB GLU A 43 5.027 -4.355 1.865 1.00 0.00 C ATOM 621 CG GLU A 43 5.000 -2.996 2.546 1.00 0.00 C ATOM 622 CD GLU A 43 5.341 -3.058 4.019 1.00 0.00 C ATOM 623 OE1 GLU A 43 4.643 -3.772 4.769 1.00 0.00 O ATOM 624 OE2 GLU A 43 6.298 -2.377 4.437 1.00 0.00 O ATOM 0 H GLU A 43 2.789 -3.702 1.025 1.00 0.00 H new ATOM 0 HA GLU A 43 5.397 -3.579 -0.081 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.315 -5.017 2.357 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.014 -4.799 1.990 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.704 -2.332 2.045 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.009 -2.558 2.428 1.00 0.00 H new ATOM 631 N THR A 44 5.783 -5.693 -1.232 1.00 0.00 N ATOM 632 CA THR A 44 6.054 -6.901 -1.977 1.00 0.00 C ATOM 633 C THR A 44 7.332 -6.704 -2.788 1.00 0.00 C ATOM 634 O THR A 44 7.581 -5.554 -3.224 1.00 0.00 O ATOM 635 CB THR A 44 4.866 -7.274 -2.905 1.00 0.00 C ATOM 636 OG1 THR A 44 5.038 -8.598 -3.433 1.00 0.00 O ATOM 637 CG2 THR A 44 4.715 -6.283 -4.052 1.00 0.00 C ATOM 638 OXT THR A 44 8.099 -7.679 -2.951 1.00 0.00 O ATOM 0 H THR A 44 6.370 -4.902 -1.496 1.00 0.00 H new ATOM 0 HA THR A 44 6.185 -7.727 -1.278 1.00 0.00 H new ATOM 0 HB THR A 44 3.959 -7.238 -2.301 1.00 0.00 H new ATOM 0 HG1 THR A 44 4.281 -8.819 -4.015 1.00 0.00 H new ATOM 0 HG21 THR A 44 3.874 -6.578 -4.679 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.536 -5.286 -3.650 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.627 -6.275 -4.649 1.00 0.00 H new TER 646 THR A 44