USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=10 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 34 SER OG : rot 11:sc= 0.383! USER MOD Set 1.2: A 39 ASN : amide:sc= 0.981 K(o=1.4,f=-0.84) USER MOD Set 2.1: A 16 SER OG : rot 180:sc= 0.0628 USER MOD Set 2.2: A 17 ASN : amide:sc= 0 X(o=0.063,f=-0.16) USER MOD Set 3.1: A 2 LYS NZ :NH3+ -162:sc= -0.076 (180deg=-0.52) USER MOD Set 3.2: A 27 TYR OH : rot 30:sc= -0.297 USER MOD Single : A 1 ASP N :NH3+ -142:sc= 1.23 (180deg=-0.878) USER MOD Single : A 6 SER OG : rot 38:sc= -0.389 USER MOD Single : A 13 ASN : amide:sc= -0.219 X(o=-0.22,f=-0.22) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 150:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HE2:sc= -0.368 K(o=-0.37,f=-1.6) USER MOD Single : A 37 ASN : amide:sc= -2.1! C(o=-2.1!,f=-6.2!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.277 10.827 -0.706 1.00 0.00 N ATOM 2 CA ASP A 1 -1.048 9.364 -0.635 1.00 0.00 C ATOM 3 C ASP A 1 0.437 9.078 -0.506 1.00 0.00 C ATOM 4 O ASP A 1 1.252 9.676 -1.206 1.00 0.00 O ATOM 5 CB ASP A 1 -1.600 8.696 -1.895 1.00 0.00 C ATOM 6 CG ASP A 1 -3.076 8.957 -2.101 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.861 8.764 -1.151 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.457 9.354 -3.223 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.139 11.069 -0.178 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.465 11.326 -0.291 1.00 0.00 H new ATOM 0 H3 ASP A 1 -1.388 11.113 -1.700 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.562 8.963 0.238 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.048 9.056 -2.763 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.431 7.621 -1.834 1.00 0.00 H new ATOM 15 N LYS A 2 0.788 8.177 0.397 1.00 0.00 N ATOM 16 CA LYS A 2 2.184 7.830 0.622 1.00 0.00 C ATOM 17 C LYS A 2 2.452 6.390 0.208 1.00 0.00 C ATOM 18 O LYS A 2 1.823 5.467 0.717 1.00 0.00 O ATOM 19 CB LYS A 2 2.529 8.022 2.101 1.00 0.00 C ATOM 20 CG LYS A 2 3.996 7.804 2.436 1.00 0.00 C ATOM 21 CD LYS A 2 4.886 8.814 1.731 1.00 0.00 C ATOM 22 CE LYS A 2 6.281 8.839 2.332 1.00 0.00 C ATOM 23 NZ LYS A 2 6.261 9.269 3.756 1.00 0.00 N ATOM 0 H LYS A 2 0.126 7.672 0.987 1.00 0.00 H new ATOM 0 HA LYS A 2 2.810 8.484 0.016 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.247 9.032 2.400 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.927 7.334 2.695 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.139 7.882 3.514 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.290 6.795 2.147 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.949 8.568 0.671 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.440 9.806 1.802 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.727 7.847 2.258 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.913 9.516 1.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.215 9.567 4.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.602 10.065 3.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.952 8.476 4.354 1.00 0.00 H new ATOM 37 N LEU A 3 3.389 6.204 -0.705 1.00 0.00 N ATOM 38 CA LEU A 3 3.739 4.872 -1.169 1.00 0.00 C ATOM 39 C LEU A 3 4.711 4.210 -0.199 1.00 0.00 C ATOM 40 O LEU A 3 5.729 4.801 0.171 1.00 0.00 O ATOM 41 CB LEU A 3 4.370 4.940 -2.561 1.00 0.00 C ATOM 42 CG LEU A 3 4.720 3.585 -3.177 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.460 2.841 -3.580 1.00 0.00 C ATOM 44 CD2 LEU A 3 5.642 3.761 -4.370 1.00 0.00 C ATOM 0 H LEU A 3 3.921 6.958 -1.140 1.00 0.00 H new ATOM 0 HA LEU A 3 2.826 4.278 -1.221 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.684 5.460 -3.230 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.277 5.542 -2.504 1.00 0.00 H new ATOM 0 HG LEU A 3 5.243 2.992 -2.426 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.729 1.879 -4.016 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.836 2.679 -2.701 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.908 3.430 -4.313 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.879 2.785 -4.794 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.148 4.374 -5.124 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.562 4.251 -4.050 1.00 0.00 H new ATOM 56 N ILE A 4 4.400 2.990 0.214 1.00 0.00 N ATOM 57 CA ILE A 4 5.264 2.264 1.138 1.00 0.00 C ATOM 58 C ILE A 4 5.809 0.991 0.502 1.00 0.00 C ATOM 59 O ILE A 4 6.801 0.431 0.972 1.00 0.00 O ATOM 60 CB ILE A 4 4.552 1.899 2.457 1.00 0.00 C ATOM 61 CG1 ILE A 4 3.291 1.073 2.188 1.00 0.00 C ATOM 62 CG2 ILE A 4 4.220 3.159 3.243 1.00 0.00 C ATOM 63 CD1 ILE A 4 2.686 0.469 3.437 1.00 0.00 C ATOM 0 H ILE A 4 3.562 2.483 -0.073 1.00 0.00 H new ATOM 0 HA ILE A 4 6.086 2.942 1.369 1.00 0.00 H new ATOM 0 HB ILE A 4 5.227 1.288 3.056 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.548 1.707 1.704 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.533 0.273 1.488 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.718 2.887 4.171 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.139 3.698 3.472 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.565 3.796 2.649 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.797 -0.102 3.171 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.413 -0.191 3.911 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.412 1.265 4.130 1.00 0.00 H new ATOM 75 N GLY A 5 5.164 0.531 -0.563 1.00 0.00 N ATOM 76 CA GLY A 5 5.620 -0.673 -1.222 1.00 0.00 C ATOM 77 C GLY A 5 4.742 -1.080 -2.385 1.00 0.00 C ATOM 78 O GLY A 5 4.129 -0.238 -3.041 1.00 0.00 O ATOM 0 H GLY A 5 4.341 0.967 -0.978 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.639 -0.522 -1.579 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.654 -1.487 -0.497 1.00 0.00 H new ATOM 82 N SER A 6 4.686 -2.373 -2.639 1.00 0.00 N ATOM 83 CA SER A 6 3.901 -2.915 -3.730 1.00 0.00 C ATOM 84 C SER A 6 2.737 -3.758 -3.210 1.00 0.00 C ATOM 85 O SER A 6 2.739 -4.212 -2.065 1.00 0.00 O ATOM 86 CB SER A 6 4.811 -3.746 -4.639 1.00 0.00 C ATOM 87 OG SER A 6 4.083 -4.363 -5.685 1.00 0.00 O ATOM 0 H SER A 6 5.184 -3.077 -2.094 1.00 0.00 H new ATOM 0 HA SER A 6 3.473 -2.091 -4.301 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.585 -3.106 -5.062 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.317 -4.509 -4.048 1.00 0.00 H new ATOM 0 HG SER A 6 3.391 -3.749 -6.008 1.00 0.00 H new ATOM 93 N CYS A 7 1.748 -3.961 -4.066 1.00 0.00 N ATOM 94 CA CYS A 7 0.575 -4.745 -3.719 1.00 0.00 C ATOM 95 C CYS A 7 0.338 -5.820 -4.779 1.00 0.00 C ATOM 96 O CYS A 7 -0.799 -6.142 -5.130 1.00 0.00 O ATOM 97 CB CYS A 7 -0.648 -3.831 -3.589 1.00 0.00 C ATOM 98 SG CYS A 7 -2.130 -4.639 -2.901 1.00 0.00 S ATOM 0 H CYS A 7 1.736 -3.589 -5.016 1.00 0.00 H new ATOM 0 HA CYS A 7 0.740 -5.235 -2.759 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.386 -2.983 -2.956 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.892 -3.431 -4.573 1.00 0.00 H new ATOM 103 N VAL A 8 1.429 -6.378 -5.282 1.00 0.00 N ATOM 104 CA VAL A 8 1.364 -7.419 -6.290 1.00 0.00 C ATOM 105 C VAL A 8 2.433 -8.472 -6.011 1.00 0.00 C ATOM 106 O VAL A 8 3.545 -8.142 -5.588 1.00 0.00 O ATOM 107 CB VAL A 8 1.540 -6.836 -7.715 1.00 0.00 C ATOM 108 CG1 VAL A 8 2.975 -6.396 -7.971 1.00 0.00 C ATOM 109 CG2 VAL A 8 1.081 -7.830 -8.769 1.00 0.00 C ATOM 0 H VAL A 8 2.377 -6.123 -5.004 1.00 0.00 H new ATOM 0 HA VAL A 8 0.379 -7.882 -6.242 1.00 0.00 H new ATOM 0 HB VAL A 8 0.910 -5.949 -7.784 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.057 -5.993 -8.980 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.254 -5.628 -7.250 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.642 -7.252 -7.866 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.215 -7.397 -9.760 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.671 -8.743 -8.689 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.028 -8.064 -8.614 1.00 0.00 H new ATOM 119 N TRP A 9 2.095 -9.736 -6.225 1.00 0.00 N ATOM 120 CA TRP A 9 3.040 -10.811 -5.983 1.00 0.00 C ATOM 121 C TRP A 9 4.167 -10.751 -7.003 1.00 0.00 C ATOM 122 O TRP A 9 3.926 -10.600 -8.200 1.00 0.00 O ATOM 123 CB TRP A 9 2.350 -12.178 -6.032 1.00 0.00 C ATOM 124 CG TRP A 9 3.259 -13.315 -5.667 1.00 0.00 C ATOM 125 CD1 TRP A 9 3.453 -14.469 -6.371 1.00 0.00 C ATOM 126 CD2 TRP A 9 4.100 -13.408 -4.507 1.00 0.00 C ATOM 127 NE1 TRP A 9 4.364 -15.270 -5.725 1.00 0.00 N ATOM 128 CE2 TRP A 9 4.774 -14.640 -4.580 1.00 0.00 C ATOM 129 CE3 TRP A 9 4.350 -12.568 -3.416 1.00 0.00 C ATOM 130 CZ2 TRP A 9 5.679 -15.051 -3.605 1.00 0.00 C ATOM 131 CZ3 TRP A 9 5.248 -12.979 -2.451 1.00 0.00 C ATOM 132 CH2 TRP A 9 5.904 -14.209 -2.551 1.00 0.00 C ATOM 0 H TRP A 9 1.181 -10.038 -6.563 1.00 0.00 H new ATOM 0 HA TRP A 9 3.455 -10.682 -4.983 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.497 -12.171 -5.353 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.957 -12.343 -7.035 1.00 0.00 H new ATOM 0 HD1 TRP A 9 2.962 -14.716 -7.301 1.00 0.00 H new ATOM 0 HE1 TRP A 9 4.683 -16.184 -6.046 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.849 -11.615 -3.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.186 -16.002 -3.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.447 -12.339 -1.604 1.00 0.00 H new ATOM 0 HH2 TRP A 9 6.603 -14.500 -1.781 1.00 0.00 H new ATOM 143 N GLY A 10 5.391 -10.848 -6.518 1.00 0.00 N ATOM 144 CA GLY A 10 6.543 -10.786 -7.385 1.00 0.00 C ATOM 145 C GLY A 10 7.465 -9.663 -6.981 1.00 0.00 C ATOM 146 O GLY A 10 8.677 -9.848 -6.879 1.00 0.00 O ATOM 0 H GLY A 10 5.608 -10.970 -5.529 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.081 -11.733 -7.349 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.219 -10.642 -8.416 1.00 0.00 H new ATOM 150 N ALA A 11 6.882 -8.499 -6.732 1.00 0.00 N ATOM 151 CA ALA A 11 7.642 -7.332 -6.317 1.00 0.00 C ATOM 152 C ALA A 11 8.286 -7.572 -4.956 1.00 0.00 C ATOM 153 O ALA A 11 7.675 -8.179 -4.073 1.00 0.00 O ATOM 154 CB ALA A 11 6.741 -6.113 -6.270 1.00 0.00 C ATOM 0 H ALA A 11 5.878 -8.339 -6.811 1.00 0.00 H new ATOM 0 HA ALA A 11 8.434 -7.153 -7.044 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.320 -5.244 -5.958 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.321 -5.933 -7.260 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.933 -6.285 -5.559 1.00 0.00 H new ATOM 160 N VAL A 12 9.518 -7.107 -4.789 1.00 0.00 N ATOM 161 CA VAL A 12 10.241 -7.286 -3.529 1.00 0.00 C ATOM 162 C VAL A 12 9.794 -6.249 -2.488 1.00 0.00 C ATOM 163 O VAL A 12 10.588 -5.770 -1.675 1.00 0.00 O ATOM 164 CB VAL A 12 11.773 -7.201 -3.740 1.00 0.00 C ATOM 165 CG1 VAL A 12 12.521 -7.821 -2.566 1.00 0.00 C ATOM 166 CG2 VAL A 12 12.177 -7.878 -5.042 1.00 0.00 C ATOM 0 H VAL A 12 10.039 -6.604 -5.507 1.00 0.00 H new ATOM 0 HA VAL A 12 10.002 -8.282 -3.156 1.00 0.00 H new ATOM 0 HB VAL A 12 12.044 -6.147 -3.800 1.00 0.00 H new ATOM 0 HG11 VAL A 12 13.595 -7.748 -2.739 1.00 0.00 H new ATOM 0 HG12 VAL A 12 12.265 -7.289 -1.650 1.00 0.00 H new ATOM 0 HG13 VAL A 12 12.240 -8.869 -2.468 1.00 0.00 H new ATOM 0 HG21 VAL A 12 13.257 -7.806 -5.170 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.884 -8.927 -5.013 1.00 0.00 H new ATOM 0 HG23 VAL A 12 11.679 -7.386 -5.878 1.00 0.00 H new ATOM 176 N ASN A 13 8.509 -5.918 -2.519 1.00 0.00 N ATOM 177 CA ASN A 13 7.916 -4.957 -1.590 1.00 0.00 C ATOM 178 C ASN A 13 6.440 -5.264 -1.419 1.00 0.00 C ATOM 179 O ASN A 13 5.642 -4.379 -1.118 1.00 0.00 O ATOM 180 CB ASN A 13 8.050 -3.516 -2.105 1.00 0.00 C ATOM 181 CG ASN A 13 9.471 -3.000 -2.111 1.00 0.00 C ATOM 182 OD1 ASN A 13 10.125 -2.920 -1.070 1.00 0.00 O ATOM 183 ND2 ASN A 13 9.955 -2.635 -3.286 1.00 0.00 N ATOM 0 H ASN A 13 7.846 -6.307 -3.189 1.00 0.00 H new ATOM 0 HA ASN A 13 8.447 -5.044 -0.642 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.650 -3.463 -3.118 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.438 -2.860 -1.486 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.905 -2.270 -3.355 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.378 -2.718 -4.123 1.00 0.00 H new ATOM 190 N TYR A 14 6.077 -6.520 -1.627 1.00 0.00 N ATOM 191 CA TYR A 14 4.691 -6.937 -1.511 1.00 0.00 C ATOM 192 C TYR A 14 4.285 -7.133 -0.056 1.00 0.00 C ATOM 193 O TYR A 14 5.019 -7.731 0.731 1.00 0.00 O ATOM 194 CB TYR A 14 4.460 -8.233 -2.295 1.00 0.00 C ATOM 195 CG TYR A 14 3.058 -8.782 -2.149 1.00 0.00 C ATOM 196 CD1 TYR A 14 1.953 -8.004 -2.460 1.00 0.00 C ATOM 197 CD2 TYR A 14 2.844 -10.073 -1.688 1.00 0.00 C ATOM 198 CE1 TYR A 14 0.672 -8.497 -2.317 1.00 0.00 C ATOM 199 CE2 TYR A 14 1.567 -10.573 -1.540 1.00 0.00 C ATOM 200 CZ TYR A 14 0.483 -9.781 -1.856 1.00 0.00 C ATOM 201 OH TYR A 14 -0.793 -10.275 -1.701 1.00 0.00 O ATOM 0 H TYR A 14 6.724 -7.268 -1.877 1.00 0.00 H new ATOM 0 HA TYR A 14 4.071 -6.144 -1.930 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.663 -8.051 -3.350 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.174 -8.985 -1.958 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.097 -6.996 -2.820 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.691 -10.696 -1.441 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.178 -7.879 -2.565 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.417 -11.580 -1.179 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.749 -11.196 -1.368 1.00 0.00 H new ATOM 211 N THR A 15 3.100 -6.651 0.279 1.00 0.00 N ATOM 212 CA THR A 15 2.561 -6.787 1.616 1.00 0.00 C ATOM 213 C THR A 15 1.038 -6.890 1.529 1.00 0.00 C ATOM 214 O THR A 15 0.385 -6.085 0.862 1.00 0.00 O ATOM 215 CB THR A 15 2.991 -5.612 2.534 1.00 0.00 C ATOM 216 OG1 THR A 15 2.507 -5.817 3.869 1.00 0.00 O ATOM 217 CG2 THR A 15 2.491 -4.270 2.010 1.00 0.00 C ATOM 0 H THR A 15 2.488 -6.156 -0.369 1.00 0.00 H new ATOM 0 HA THR A 15 2.963 -7.695 2.066 1.00 0.00 H new ATOM 0 HB THR A 15 4.081 -5.589 2.539 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.123 -5.402 4.508 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.814 -3.474 2.681 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.899 -4.093 1.015 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.402 -4.282 1.959 1.00 0.00 H new ATOM 225 N SER A 16 0.481 -7.910 2.167 1.00 0.00 N ATOM 226 CA SER A 16 -0.956 -8.138 2.135 1.00 0.00 C ATOM 227 C SER A 16 -1.701 -7.113 2.987 1.00 0.00 C ATOM 228 O SER A 16 -2.712 -6.549 2.558 1.00 0.00 O ATOM 229 CB SER A 16 -1.262 -9.560 2.603 1.00 0.00 C ATOM 230 OG SER A 16 -0.445 -9.919 3.708 1.00 0.00 O ATOM 0 H SER A 16 1.004 -8.594 2.714 1.00 0.00 H new ATOM 0 HA SER A 16 -1.303 -8.019 1.108 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.313 -9.636 2.883 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.099 -10.260 1.783 1.00 0.00 H new ATOM 0 HG SER A 16 -0.660 -10.832 3.991 1.00 0.00 H new ATOM 236 N ASN A 17 -1.196 -6.872 4.191 1.00 0.00 N ATOM 237 CA ASN A 17 -1.806 -5.915 5.107 1.00 0.00 C ATOM 238 C ASN A 17 -1.388 -4.489 4.765 1.00 0.00 C ATOM 239 O ASN A 17 -0.785 -3.798 5.585 1.00 0.00 O ATOM 240 CB ASN A 17 -1.438 -6.239 6.559 1.00 0.00 C ATOM 241 CG ASN A 17 -2.078 -7.523 7.052 1.00 0.00 C ATOM 242 OD1 ASN A 17 -1.774 -8.610 6.566 1.00 0.00 O ATOM 243 ND2 ASN A 17 -2.969 -7.408 8.023 1.00 0.00 N ATOM 0 H ASN A 17 -0.361 -7.329 4.557 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.888 -5.993 4.997 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.355 -6.321 6.645 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.747 -5.414 7.201 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.430 -8.239 8.394 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.195 -6.488 8.401 1.00 0.00 H new ATOM 250 N CYS A 18 -1.708 -4.063 3.549 1.00 0.00 N ATOM 251 CA CYS A 18 -1.372 -2.723 3.071 1.00 0.00 C ATOM 252 C CYS A 18 -1.961 -1.644 3.982 1.00 0.00 C ATOM 253 O CYS A 18 -1.246 -0.766 4.466 1.00 0.00 O ATOM 254 CB CYS A 18 -1.886 -2.552 1.634 1.00 0.00 C ATOM 255 SG CYS A 18 -1.825 -0.847 0.987 1.00 0.00 S ATOM 0 H CYS A 18 -2.207 -4.634 2.866 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.288 -2.609 3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.300 -3.195 0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.917 -2.904 1.589 1.00 0.00 H new ATOM 260 N ARG A 19 -3.264 -1.722 4.220 1.00 0.00 N ATOM 261 CA ARG A 19 -3.952 -0.756 5.070 1.00 0.00 C ATOM 262 C ARG A 19 -3.423 -0.820 6.502 1.00 0.00 C ATOM 263 O ARG A 19 -3.163 0.212 7.128 1.00 0.00 O ATOM 264 CB ARG A 19 -5.455 -1.033 5.052 1.00 0.00 C ATOM 265 CG ARG A 19 -6.299 0.073 5.662 1.00 0.00 C ATOM 266 CD ARG A 19 -7.773 -0.285 5.621 1.00 0.00 C ATOM 267 NE ARG A 19 -8.631 0.837 5.996 1.00 0.00 N ATOM 268 CZ ARG A 19 -9.960 0.771 6.048 1.00 0.00 C ATOM 269 NH1 ARG A 19 -10.587 -0.370 5.784 1.00 0.00 N ATOM 270 NH2 ARG A 19 -10.662 1.850 6.369 1.00 0.00 N ATOM 0 H ARG A 19 -3.869 -2.447 3.835 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.765 0.245 4.682 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.772 -1.190 4.021 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.649 -1.961 5.590 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.991 0.244 6.693 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.132 1.004 5.121 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.035 -0.619 4.617 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.959 -1.122 6.294 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.185 1.724 6.232 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.050 -1.202 5.540 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.605 -0.414 5.826 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.184 2.727 6.575 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.680 1.803 6.410 1.00 0.00 H new ATOM 284 N ALA A 20 -3.270 -2.038 7.008 1.00 0.00 N ATOM 285 CA ALA A 20 -2.779 -2.260 8.363 1.00 0.00 C ATOM 286 C ALA A 20 -1.377 -1.688 8.553 1.00 0.00 C ATOM 287 O ALA A 20 -1.084 -1.083 9.581 1.00 0.00 O ATOM 288 CB ALA A 20 -2.798 -3.742 8.692 1.00 0.00 C ATOM 0 H ALA A 20 -3.481 -2.894 6.495 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.444 -1.736 9.049 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.429 -3.894 9.706 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.818 -4.118 8.617 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.160 -4.279 7.990 1.00 0.00 H new ATOM 294 N GLU A 21 -0.519 -1.882 7.558 1.00 0.00 N ATOM 295 CA GLU A 21 0.849 -1.385 7.610 1.00 0.00 C ATOM 296 C GLU A 21 0.880 0.122 7.796 1.00 0.00 C ATOM 297 O GLU A 21 1.593 0.639 8.659 1.00 0.00 O ATOM 298 CB GLU A 21 1.590 -1.764 6.331 1.00 0.00 C ATOM 299 CG GLU A 21 2.570 -2.901 6.525 1.00 0.00 C ATOM 300 CD GLU A 21 3.920 -2.423 7.018 1.00 0.00 C ATOM 301 OE1 GLU A 21 3.969 -1.617 7.971 1.00 0.00 O ATOM 302 OE2 GLU A 21 4.947 -2.866 6.466 1.00 0.00 O ATOM 0 H GLU A 21 -0.750 -2.384 6.700 1.00 0.00 H new ATOM 0 HA GLU A 21 1.343 -1.844 8.466 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.864 -2.045 5.568 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.125 -0.891 5.957 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.158 -3.614 7.238 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.698 -3.432 5.581 1.00 0.00 H new ATOM 309 N CYS A 22 0.102 0.822 6.991 1.00 0.00 N ATOM 310 CA CYS A 22 0.041 2.268 7.067 1.00 0.00 C ATOM 311 C CYS A 22 -0.504 2.721 8.418 1.00 0.00 C ATOM 312 O CYS A 22 0.005 3.675 9.008 1.00 0.00 O ATOM 313 CB CYS A 22 -0.798 2.815 5.925 1.00 0.00 C ATOM 314 SG CYS A 22 -0.253 2.237 4.292 1.00 0.00 S ATOM 0 H CYS A 22 -0.497 0.410 6.276 1.00 0.00 H new ATOM 0 HA CYS A 22 1.052 2.665 6.972 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.838 2.526 6.077 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.763 3.904 5.947 1.00 0.00 H new ATOM 319 N LYS A 23 -1.514 2.019 8.925 1.00 0.00 N ATOM 320 CA LYS A 23 -2.085 2.349 10.227 1.00 0.00 C ATOM 321 C LYS A 23 -1.044 2.122 11.316 1.00 0.00 C ATOM 322 O LYS A 23 -0.921 2.911 12.252 1.00 0.00 O ATOM 323 CB LYS A 23 -3.329 1.506 10.512 1.00 0.00 C ATOM 324 CG LYS A 23 -4.503 1.816 9.598 1.00 0.00 C ATOM 325 CD LYS A 23 -5.722 0.990 9.970 1.00 0.00 C ATOM 326 CE LYS A 23 -6.898 1.292 9.059 1.00 0.00 C ATOM 327 NZ LYS A 23 -8.101 0.496 9.420 1.00 0.00 N ATOM 0 H LYS A 23 -1.951 1.224 8.458 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.381 3.398 10.217 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.072 0.451 10.413 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.634 1.664 11.546 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.746 2.877 9.661 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.225 1.614 8.564 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.477 -0.070 9.910 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.000 1.194 11.004 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.136 2.354 9.114 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.620 1.081 8.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.881 0.733 8.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.883 -0.518 9.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.382 0.716 10.397 1.00 0.00 H new ATOM 341 N ARG A 24 -0.291 1.038 11.169 1.00 0.00 N ATOM 342 CA ARG A 24 0.760 0.681 12.113 1.00 0.00 C ATOM 343 C ARG A 24 1.838 1.762 12.154 1.00 0.00 C ATOM 344 O ARG A 24 2.333 2.118 13.223 1.00 0.00 O ATOM 345 CB ARG A 24 1.367 -0.680 11.722 1.00 0.00 C ATOM 346 CG ARG A 24 2.586 -1.091 12.539 1.00 0.00 C ATOM 347 CD ARG A 24 3.891 -0.692 11.856 1.00 0.00 C ATOM 348 NE ARG A 24 4.233 -1.570 10.732 1.00 0.00 N ATOM 349 CZ ARG A 24 4.738 -2.799 10.866 1.00 0.00 C ATOM 350 NH1 ARG A 24 4.988 -3.296 12.072 1.00 0.00 N ATOM 351 NH2 ARG A 24 5.011 -3.521 9.789 1.00 0.00 N ATOM 0 H ARG A 24 -0.392 0.383 10.393 1.00 0.00 H new ATOM 0 HA ARG A 24 0.328 0.602 13.111 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.601 -1.448 11.827 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.646 -0.649 10.669 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.536 -0.627 13.524 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.572 -2.170 12.693 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.810 0.334 11.498 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.700 -0.712 12.587 1.00 0.00 H new ATOM 0 HE ARG A 24 4.075 -1.219 9.787 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.794 -2.738 12.904 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.374 -4.236 12.167 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.835 -3.138 8.860 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.397 -4.460 9.889 1.00 0.00 H new ATOM 365 N ARG A 25 2.204 2.267 10.983 1.00 0.00 N ATOM 366 CA ARG A 25 3.234 3.294 10.886 1.00 0.00 C ATOM 367 C ARG A 25 2.707 4.653 11.350 1.00 0.00 C ATOM 368 O ARG A 25 3.368 5.348 12.119 1.00 0.00 O ATOM 369 CB ARG A 25 3.776 3.371 9.456 1.00 0.00 C ATOM 370 CG ARG A 25 4.309 2.035 8.958 1.00 0.00 C ATOM 371 CD ARG A 25 4.972 2.147 7.596 1.00 0.00 C ATOM 372 NE ARG A 25 5.221 0.828 7.010 1.00 0.00 N ATOM 373 CZ ARG A 25 5.989 0.615 5.940 1.00 0.00 C ATOM 374 NH1 ARG A 25 6.658 1.617 5.382 1.00 0.00 N ATOM 375 NH2 ARG A 25 6.100 -0.609 5.443 1.00 0.00 N ATOM 0 H ARG A 25 1.804 1.983 10.089 1.00 0.00 H new ATOM 0 HA ARG A 25 4.054 3.019 11.549 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.984 3.713 8.789 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.572 4.114 9.413 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.028 1.643 9.678 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.490 1.318 8.902 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.337 2.729 6.928 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.914 2.687 7.692 1.00 0.00 H new ATOM 0 HE ARG A 25 4.779 0.020 7.448 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.587 2.557 5.771 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.243 1.447 4.564 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.599 -1.384 5.878 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.686 -0.776 4.625 1.00 0.00 H new ATOM 389 N GLY A 26 1.515 5.026 10.896 1.00 0.00 N ATOM 390 CA GLY A 26 0.947 6.297 11.307 1.00 0.00 C ATOM 391 C GLY A 26 0.263 7.042 10.177 1.00 0.00 C ATOM 392 O GLY A 26 0.614 8.186 9.884 1.00 0.00 O ATOM 0 H GLY A 26 0.938 4.478 10.258 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.227 6.124 12.107 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.737 6.924 11.720 1.00 0.00 H new ATOM 396 N TYR A 27 -0.714 6.408 9.543 1.00 0.00 N ATOM 397 CA TYR A 27 -1.445 7.033 8.444 1.00 0.00 C ATOM 398 C TYR A 27 -2.942 6.805 8.597 1.00 0.00 C ATOM 399 O TYR A 27 -3.369 5.897 9.314 1.00 0.00 O ATOM 400 CB TYR A 27 -0.979 6.497 7.087 1.00 0.00 C ATOM 401 CG TYR A 27 0.463 6.814 6.762 1.00 0.00 C ATOM 402 CD1 TYR A 27 1.485 5.953 7.139 1.00 0.00 C ATOM 403 CD2 TYR A 27 0.799 7.973 6.073 1.00 0.00 C ATOM 404 CE1 TYR A 27 2.803 6.236 6.842 1.00 0.00 C ATOM 405 CE2 TYR A 27 2.117 8.264 5.773 1.00 0.00 C ATOM 406 CZ TYR A 27 3.115 7.391 6.160 1.00 0.00 C ATOM 407 OH TYR A 27 4.431 7.676 5.870 1.00 0.00 O ATOM 0 H TYR A 27 -1.020 5.462 9.769 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.239 8.103 8.482 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.115 5.416 7.069 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.616 6.912 6.306 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.245 5.046 7.674 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.020 8.656 5.768 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.585 5.555 7.143 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.365 9.169 5.239 1.00 0.00 H new ATOM 0 HH TYR A 27 4.930 6.840 5.761 1.00 0.00 H new ATOM 417 N LYS A 28 -3.730 7.640 7.922 1.00 0.00 N ATOM 418 CA LYS A 28 -5.189 7.552 7.967 1.00 0.00 C ATOM 419 C LYS A 28 -5.663 6.170 7.535 1.00 0.00 C ATOM 420 O LYS A 28 -6.599 5.612 8.108 1.00 0.00 O ATOM 421 CB LYS A 28 -5.814 8.614 7.059 1.00 0.00 C ATOM 422 CG LYS A 28 -5.339 10.027 7.353 1.00 0.00 C ATOM 423 CD LYS A 28 -5.933 11.034 6.379 1.00 0.00 C ATOM 424 CE LYS A 28 -7.439 11.152 6.543 1.00 0.00 C ATOM 425 NZ LYS A 28 -8.027 12.134 5.594 1.00 0.00 N ATOM 0 H LYS A 28 -3.378 8.393 7.331 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.504 7.726 8.996 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.585 8.372 6.021 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.898 8.576 7.163 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.615 10.299 8.372 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.251 10.064 7.297 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.472 12.009 6.537 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.700 10.733 5.357 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.898 10.176 6.386 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.670 11.452 7.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.056 12.184 5.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.608 13.071 5.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.829 11.835 4.618 1.00 0.00 H new ATOM 439 N GLY A 29 -5.007 5.620 6.526 1.00 0.00 N ATOM 440 CA GLY A 29 -5.363 4.307 6.036 1.00 0.00 C ATOM 441 C GLY A 29 -4.374 3.803 5.014 1.00 0.00 C ATOM 442 O GLY A 29 -3.215 4.206 5.026 1.00 0.00 O ATOM 0 H GLY A 29 -4.230 6.063 6.035 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.411 3.608 6.871 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.358 4.342 5.592 1.00 0.00 H new ATOM 446 N GLY A 30 -4.833 2.945 4.121 1.00 0.00 N ATOM 447 CA GLY A 30 -3.976 2.401 3.089 1.00 0.00 C ATOM 448 C GLY A 30 -4.780 1.675 2.038 1.00 0.00 C ATOM 449 O GLY A 30 -5.789 1.047 2.353 1.00 0.00 O ATOM 0 H GLY A 30 -5.796 2.611 4.092 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.407 3.206 2.624 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.254 1.717 3.535 1.00 0.00 H new ATOM 453 N HIS A 31 -4.356 1.768 0.789 1.00 0.00 N ATOM 454 CA HIS A 31 -5.074 1.119 -0.295 1.00 0.00 C ATOM 455 C HIS A 31 -4.155 0.821 -1.467 1.00 0.00 C ATOM 456 O HIS A 31 -3.236 1.583 -1.768 1.00 0.00 O ATOM 457 CB HIS A 31 -6.235 2.005 -0.778 1.00 0.00 C ATOM 458 CG HIS A 31 -5.816 3.149 -1.664 1.00 0.00 C ATOM 459 ND1 HIS A 31 -4.994 4.172 -1.244 1.00 0.00 N ATOM 460 CD2 HIS A 31 -6.094 3.409 -2.965 1.00 0.00 C ATOM 461 CE1 HIS A 31 -4.784 5.006 -2.244 1.00 0.00 C ATOM 462 NE2 HIS A 31 -5.437 4.567 -3.301 1.00 0.00 N ATOM 0 H HIS A 31 -3.524 2.283 0.501 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.466 0.178 0.092 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.949 1.384 -1.319 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.756 2.406 0.091 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.608 4.269 -0.305 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.717 2.815 -3.617 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.178 5.899 -2.203 1.00 0.00 H new ATOM 471 N CYS A 32 -4.437 -0.265 -2.151 1.00 0.00 N ATOM 472 CA CYS A 32 -3.677 -0.637 -3.319 1.00 0.00 C ATOM 473 C CYS A 32 -4.257 0.111 -4.511 1.00 0.00 C ATOM 474 O CYS A 32 -5.451 -0.003 -4.795 1.00 0.00 O ATOM 475 CB CYS A 32 -3.746 -2.148 -3.528 1.00 0.00 C ATOM 476 SG CYS A 32 -3.174 -3.104 -2.085 1.00 0.00 S ATOM 0 H CYS A 32 -5.192 -0.909 -1.915 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.627 -0.372 -3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.774 -2.429 -3.757 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.142 -2.416 -4.395 1.00 0.00 H new ATOM 481 N GLY A 33 -3.435 0.900 -5.184 1.00 0.00 N ATOM 482 CA GLY A 33 -3.929 1.665 -6.306 1.00 0.00 C ATOM 483 C GLY A 33 -2.879 1.927 -7.360 1.00 0.00 C ATOM 484 O GLY A 33 -2.061 1.055 -7.655 1.00 0.00 O ATOM 0 H GLY A 33 -2.444 1.023 -4.976 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.765 1.132 -6.760 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.317 2.618 -5.945 1.00 0.00 H new ATOM 488 N SER A 34 -2.928 3.127 -7.935 1.00 0.00 N ATOM 489 CA SER A 34 -2.017 3.552 -8.994 1.00 0.00 C ATOM 490 C SER A 34 -2.082 2.577 -10.173 1.00 0.00 C ATOM 491 O SER A 34 -3.172 2.127 -10.538 1.00 0.00 O ATOM 492 CB SER A 34 -0.577 3.750 -8.478 1.00 0.00 C ATOM 493 OG SER A 34 -0.027 2.562 -7.934 1.00 0.00 O ATOM 0 H SER A 34 -3.610 3.840 -7.675 1.00 0.00 H new ATOM 0 HA SER A 34 -2.344 4.530 -9.348 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.054 4.097 -9.296 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.571 4.531 -7.717 1.00 0.00 H new ATOM 0 HG SER A 34 -0.609 1.804 -8.149 1.00 0.00 H new ATOM 499 N PHE A 35 -0.939 2.260 -10.766 1.00 0.00 N ATOM 500 CA PHE A 35 -0.895 1.353 -11.908 1.00 0.00 C ATOM 501 C PHE A 35 -1.419 -0.038 -11.555 1.00 0.00 C ATOM 502 O PHE A 35 -0.803 -0.762 -10.777 1.00 0.00 O ATOM 503 CB PHE A 35 0.535 1.244 -12.446 1.00 0.00 C ATOM 504 CG PHE A 35 0.674 0.289 -13.600 1.00 0.00 C ATOM 505 CD1 PHE A 35 -0.130 0.413 -14.723 1.00 0.00 C ATOM 506 CD2 PHE A 35 1.604 -0.738 -13.556 1.00 0.00 C ATOM 507 CE1 PHE A 35 -0.009 -0.469 -15.778 1.00 0.00 C ATOM 508 CE2 PHE A 35 1.729 -1.621 -14.610 1.00 0.00 C ATOM 509 CZ PHE A 35 0.922 -1.488 -15.722 1.00 0.00 C ATOM 0 H PHE A 35 -0.029 2.617 -10.476 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.545 1.771 -12.677 1.00 0.00 H new ATOM 0 HB2 PHE A 35 0.872 2.232 -12.760 1.00 0.00 H new ATOM 0 HB3 PHE A 35 1.194 0.924 -11.639 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.859 1.208 -14.773 1.00 0.00 H new ATOM 0 HD2 PHE A 35 2.237 -0.849 -12.688 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -0.642 -0.362 -16.647 1.00 0.00 H new ATOM 0 HE2 PHE A 35 2.458 -2.416 -14.564 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.018 -2.179 -16.546 1.00 0.00 H new ATOM 519 N ALA A 36 -2.554 -0.394 -12.161 1.00 0.00 N ATOM 520 CA ALA A 36 -3.202 -1.699 -11.979 1.00 0.00 C ATOM 521 C ALA A 36 -3.322 -2.123 -10.513 1.00 0.00 C ATOM 522 O ALA A 36 -3.359 -3.318 -10.211 1.00 0.00 O ATOM 523 CB ALA A 36 -2.456 -2.759 -12.774 1.00 0.00 C ATOM 0 H ALA A 36 -3.057 0.222 -12.800 1.00 0.00 H new ATOM 0 HA ALA A 36 -4.222 -1.597 -12.350 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.941 -3.726 -12.636 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -2.467 -2.495 -13.832 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.425 -2.817 -12.425 1.00 0.00 H new ATOM 529 N ASN A 37 -3.391 -1.143 -9.615 1.00 0.00 N ATOM 530 CA ASN A 37 -3.515 -1.395 -8.176 1.00 0.00 C ATOM 531 C ASN A 37 -2.390 -2.293 -7.655 1.00 0.00 C ATOM 532 O ASN A 37 -2.565 -3.006 -6.667 1.00 0.00 O ATOM 533 CB ASN A 37 -4.876 -2.028 -7.855 1.00 0.00 C ATOM 534 CG ASN A 37 -6.039 -1.131 -8.227 1.00 0.00 C ATOM 535 OD1 ASN A 37 -6.202 -0.042 -7.678 1.00 0.00 O ATOM 536 ND2 ASN A 37 -6.854 -1.579 -9.169 1.00 0.00 N ATOM 0 H ASN A 37 -3.363 -0.153 -9.860 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.437 -0.431 -7.673 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.967 -2.974 -8.388 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.924 -2.256 -6.790 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.651 -1.015 -9.464 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.685 -2.488 -9.600 1.00 0.00 H new ATOM 543 N VAL A 38 -1.233 -2.259 -8.313 1.00 0.00 N ATOM 544 CA VAL A 38 -0.105 -3.088 -7.895 1.00 0.00 C ATOM 545 C VAL A 38 0.791 -2.365 -6.893 1.00 0.00 C ATOM 546 O VAL A 38 1.873 -2.843 -6.564 1.00 0.00 O ATOM 547 CB VAL A 38 0.757 -3.555 -9.095 1.00 0.00 C ATOM 548 CG1 VAL A 38 -0.097 -4.275 -10.126 1.00 0.00 C ATOM 549 CG2 VAL A 38 1.504 -2.388 -9.729 1.00 0.00 C ATOM 0 H VAL A 38 -1.053 -1.673 -9.129 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.544 -3.963 -7.417 1.00 0.00 H new ATOM 0 HB VAL A 38 1.500 -4.257 -8.717 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.530 -4.594 -10.959 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.562 -5.148 -9.668 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.872 -3.601 -10.492 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.099 -2.749 -10.568 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.788 -1.648 -10.085 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.160 -1.931 -8.989 1.00 0.00 H new ATOM 559 N ASN A 39 0.345 -1.222 -6.397 1.00 0.00 N ATOM 560 CA ASN A 39 1.135 -0.467 -5.431 1.00 0.00 C ATOM 561 C ASN A 39 0.301 -0.106 -4.213 1.00 0.00 C ATOM 562 O ASN A 39 -0.863 0.274 -4.338 1.00 0.00 O ATOM 563 CB ASN A 39 1.705 0.805 -6.065 1.00 0.00 C ATOM 564 CG ASN A 39 2.644 0.522 -7.223 1.00 0.00 C ATOM 565 OD1 ASN A 39 3.622 -0.210 -7.081 1.00 0.00 O ATOM 566 ND2 ASN A 39 2.358 1.110 -8.373 1.00 0.00 N ATOM 0 H ASN A 39 -0.550 -0.798 -6.642 1.00 0.00 H new ATOM 0 HA ASN A 39 1.963 -1.102 -5.114 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.883 1.429 -6.415 1.00 0.00 H new ATOM 0 HB3 ASN A 39 2.237 1.376 -5.304 1.00 0.00 H new ATOM 0 HD21 ASN A 39 2.959 0.963 -9.184 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.537 1.710 -8.449 1.00 0.00 H new ATOM 573 N CYS A 40 0.902 -0.225 -3.039 1.00 0.00 N ATOM 574 CA CYS A 40 0.222 0.090 -1.790 1.00 0.00 C ATOM 575 C CYS A 40 0.443 1.552 -1.416 1.00 0.00 C ATOM 576 O CYS A 40 1.572 1.965 -1.135 1.00 0.00 O ATOM 577 CB CYS A 40 0.729 -0.828 -0.673 1.00 0.00 C ATOM 578 SG CYS A 40 0.149 -0.382 0.998 1.00 0.00 S ATOM 0 H CYS A 40 1.865 -0.539 -2.924 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.848 -0.072 -1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.418 -1.850 -0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.819 -0.819 -0.680 1.00 0.00 H new ATOM 583 N TRP A 41 -0.634 2.329 -1.408 1.00 0.00 N ATOM 584 CA TRP A 41 -0.553 3.738 -1.060 1.00 0.00 C ATOM 585 C TRP A 41 -1.325 4.018 0.216 1.00 0.00 C ATOM 586 O TRP A 41 -2.528 3.755 0.299 1.00 0.00 O ATOM 587 CB TRP A 41 -1.107 4.630 -2.175 1.00 0.00 C ATOM 588 CG TRP A 41 -0.328 4.584 -3.449 1.00 0.00 C ATOM 589 CD1 TRP A 41 -0.263 3.559 -4.348 1.00 0.00 C ATOM 590 CD2 TRP A 41 0.502 5.621 -3.958 1.00 0.00 C ATOM 591 NE1 TRP A 41 0.559 3.907 -5.393 1.00 0.00 N ATOM 592 CE2 TRP A 41 1.042 5.169 -5.175 1.00 0.00 C ATOM 593 CE3 TRP A 41 0.838 6.890 -3.500 1.00 0.00 C ATOM 594 CZ2 TRP A 41 1.904 5.951 -5.939 1.00 0.00 C ATOM 595 CZ3 TRP A 41 1.688 7.664 -4.253 1.00 0.00 C ATOM 596 CH2 TRP A 41 2.215 7.196 -5.463 1.00 0.00 C ATOM 0 H TRP A 41 -1.573 2.005 -1.639 1.00 0.00 H new ATOM 0 HA TRP A 41 0.503 3.969 -0.916 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.136 4.335 -2.382 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.136 5.660 -1.819 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.780 2.616 -4.252 1.00 0.00 H new ATOM 0 HE1 TRP A 41 0.774 3.321 -6.199 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.438 7.261 -2.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 2.312 5.589 -6.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.954 8.651 -3.905 1.00 0.00 H new ATOM 0 HH2 TRP A 41 2.880 7.830 -6.032 1.00 0.00 H new ATOM 607 N CYS A 42 -0.639 4.564 1.199 1.00 0.00 N ATOM 608 CA CYS A 42 -1.258 4.898 2.464 1.00 0.00 C ATOM 609 C CYS A 42 -2.111 6.145 2.321 1.00 0.00 C ATOM 610 O CYS A 42 -1.674 7.138 1.732 1.00 0.00 O ATOM 611 CB CYS A 42 -0.194 5.117 3.532 1.00 0.00 C ATOM 612 SG CYS A 42 0.964 3.732 3.693 1.00 0.00 S ATOM 0 H CYS A 42 0.355 4.787 1.144 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.896 4.067 2.766 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.365 6.022 3.296 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.683 5.285 4.492 1.00 0.00 H new ATOM 617 N GLU A 43 -3.315 6.090 2.869 1.00 0.00 N ATOM 618 CA GLU A 43 -4.230 7.216 2.822 1.00 0.00 C ATOM 619 C GLU A 43 -3.648 8.374 3.616 1.00 0.00 C ATOM 620 O GLU A 43 -3.478 8.281 4.834 1.00 0.00 O ATOM 621 CB GLU A 43 -5.590 6.818 3.400 1.00 0.00 C ATOM 622 CG GLU A 43 -6.315 5.750 2.599 1.00 0.00 C ATOM 623 CD GLU A 43 -6.977 6.302 1.355 1.00 0.00 C ATOM 624 OE1 GLU A 43 -7.871 7.161 1.488 1.00 0.00 O ATOM 625 OE2 GLU A 43 -6.613 5.879 0.244 1.00 0.00 O ATOM 0 H GLU A 43 -3.681 5.271 3.354 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.369 7.521 1.785 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.449 6.459 4.420 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.221 7.704 3.459 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.607 4.972 2.314 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.070 5.279 3.229 1.00 0.00 H new ATOM 632 N THR A 44 -3.329 9.451 2.924 1.00 0.00 N ATOM 633 CA THR A 44 -2.755 10.622 3.553 1.00 0.00 C ATOM 634 C THR A 44 -2.792 11.786 2.570 1.00 0.00 C ATOM 635 O THR A 44 -2.858 12.952 3.011 1.00 0.00 O ATOM 636 CB THR A 44 -1.306 10.351 4.022 1.00 0.00 C ATOM 637 OG1 THR A 44 -0.833 11.423 4.848 1.00 0.00 O ATOM 638 CG2 THR A 44 -0.364 10.167 2.845 1.00 0.00 C ATOM 639 OXT THR A 44 -2.788 11.519 1.346 1.00 0.00 O ATOM 0 H THR A 44 -3.460 9.538 1.916 1.00 0.00 H new ATOM 0 HA THR A 44 -3.342 10.873 4.436 1.00 0.00 H new ATOM 0 HB THR A 44 -1.322 9.427 4.600 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.084 11.234 5.136 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.645 9.979 3.212 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.695 9.321 2.243 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.365 11.069 2.234 1.00 0.00 H new TER 647 THR A 44