USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 322 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 ALA N :NH3+ -162:sc= 0 (180deg=-0.195) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -49:sc= 1.01 USER MOD Single : A 10 TYR OH : rot -57:sc= 0.671 USER MOD Single : A 12 TYR OH : rot -156:sc= 0.307 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0.019) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 96:sc= -1.81 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.460 -8.450 -3.441 1.00 0.00 N ATOM 2 CA ALA A 1 2.740 -7.095 -3.998 1.00 0.00 C ATOM 3 C ALA A 1 2.453 -6.020 -2.945 1.00 0.00 C ATOM 4 O ALA A 1 1.320 -5.813 -2.553 1.00 0.00 O ATOM 5 CB ALA A 1 1.788 -6.950 -5.185 1.00 0.00 C ATOM 0 H1 ALA A 1 2.932 -9.170 -4.025 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.819 -8.506 -2.466 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.434 -8.621 -3.443 1.00 0.00 H new ATOM 0 HA ALA A 1 3.782 -6.978 -4.295 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.933 -5.975 -5.651 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.993 -7.734 -5.914 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.758 -7.037 -4.838 1.00 0.00 H new ATOM 13 N LYS A 2 3.473 -5.340 -2.484 1.00 0.00 N ATOM 14 CA LYS A 2 3.268 -4.280 -1.455 1.00 0.00 C ATOM 15 C LYS A 2 2.883 -2.951 -2.122 1.00 0.00 C ATOM 16 O LYS A 2 3.134 -2.738 -3.293 1.00 0.00 O ATOM 17 CB LYS A 2 4.615 -4.180 -0.725 1.00 0.00 C ATOM 18 CG LYS A 2 5.697 -3.622 -1.661 1.00 0.00 C ATOM 19 CD LYS A 2 7.051 -4.254 -1.322 1.00 0.00 C ATOM 20 CE LYS A 2 7.341 -5.401 -2.293 1.00 0.00 C ATOM 21 NZ LYS A 2 8.615 -6.000 -1.809 1.00 0.00 N ATOM 0 H LYS A 2 4.440 -5.475 -2.778 1.00 0.00 H new ATOM 0 HA LYS A 2 2.456 -4.513 -0.766 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.514 -3.536 0.148 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.912 -5.164 -0.363 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.437 -3.832 -2.699 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.755 -2.538 -1.560 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.839 -3.504 -1.384 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.044 -4.625 -0.297 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.534 -6.134 -2.291 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.439 -5.037 -3.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.881 -6.795 -2.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.366 -5.281 -1.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.489 -6.343 -0.835 1.00 0.00 H new ATOM 35 N TRP A 3 2.277 -2.061 -1.377 1.00 0.00 N ATOM 36 CA TRP A 3 1.871 -0.742 -1.952 1.00 0.00 C ATOM 37 C TRP A 3 2.304 0.382 -1.011 1.00 0.00 C ATOM 38 O TRP A 3 1.792 0.505 0.085 1.00 0.00 O ATOM 39 CB TRP A 3 0.347 -0.803 -2.036 1.00 0.00 C ATOM 40 CG TRP A 3 -0.067 -1.529 -3.275 1.00 0.00 C ATOM 41 CD1 TRP A 3 0.112 -2.848 -3.515 1.00 0.00 C ATOM 42 CD2 TRP A 3 -0.739 -0.990 -4.440 1.00 0.00 C ATOM 43 NE1 TRP A 3 -0.397 -3.147 -4.767 1.00 0.00 N ATOM 44 CE2 TRP A 3 -0.939 -2.029 -5.376 1.00 0.00 C ATOM 45 CE3 TRP A 3 -1.184 0.295 -4.768 1.00 0.00 C ATOM 46 CZ2 TRP A 3 -1.565 -1.796 -6.602 1.00 0.00 C ATOM 47 CZ3 TRP A 3 -1.817 0.539 -5.999 1.00 0.00 C ATOM 48 CH2 TRP A 3 -2.005 -0.507 -6.915 1.00 0.00 C ATOM 0 H TRP A 3 2.045 -2.191 -0.392 1.00 0.00 H new ATOM 0 HA TRP A 3 2.326 -0.550 -2.924 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.054 -1.308 -1.157 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.066 0.206 -2.040 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.576 -3.552 -2.840 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.375 -4.076 -5.188 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.040 1.106 -4.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.708 -2.605 -7.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.160 1.534 -6.240 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.489 -0.316 -7.861 1.00 0.00 H new ATOM 59 N VAL A 4 3.248 1.193 -1.418 1.00 0.00 N ATOM 60 CA VAL A 4 3.719 2.294 -0.524 1.00 0.00 C ATOM 61 C VAL A 4 2.779 3.500 -0.578 1.00 0.00 C ATOM 62 O VAL A 4 2.134 3.765 -1.575 1.00 0.00 O ATOM 63 CB VAL A 4 5.121 2.667 -1.026 1.00 0.00 C ATOM 64 CG1 VAL A 4 5.050 3.139 -2.484 1.00 0.00 C ATOM 65 CG2 VAL A 4 5.699 3.791 -0.153 1.00 0.00 C ATOM 0 H VAL A 4 3.711 1.141 -2.326 1.00 0.00 H new ATOM 0 HA VAL A 4 3.737 1.975 0.518 1.00 0.00 H new ATOM 0 HB VAL A 4 5.764 1.789 -0.965 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.050 3.401 -2.831 1.00 0.00 H new ATOM 0 HG12 VAL A 4 4.648 2.339 -3.106 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.402 4.012 -2.553 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.694 4.054 -0.511 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.050 4.665 -0.209 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.763 3.452 0.881 1.00 0.00 H new ATOM 75 N LEU A 5 2.716 4.229 0.502 1.00 0.00 N ATOM 76 CA LEU A 5 1.846 5.428 0.566 1.00 0.00 C ATOM 77 C LEU A 5 2.718 6.681 0.710 1.00 0.00 C ATOM 78 O LEU A 5 3.484 6.809 1.645 1.00 0.00 O ATOM 79 CB LEU A 5 0.990 5.209 1.817 1.00 0.00 C ATOM 80 CG LEU A 5 -0.477 5.492 1.507 1.00 0.00 C ATOM 81 CD1 LEU A 5 -1.311 5.224 2.759 1.00 0.00 C ATOM 82 CD2 LEU A 5 -0.644 6.952 1.085 1.00 0.00 C ATOM 0 H LEU A 5 3.241 4.038 1.355 1.00 0.00 H new ATOM 0 HA LEU A 5 1.233 5.566 -0.325 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.104 4.184 2.170 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.332 5.862 2.620 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.810 4.846 0.695 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.361 5.424 2.546 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.193 4.183 3.059 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.974 5.874 3.567 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.693 7.149 0.865 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.314 7.604 1.893 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.044 7.145 0.196 1.00 0.00 H new ATOM 94 N LYS A 6 2.613 7.597 -0.217 1.00 0.00 N ATOM 95 CA LYS A 6 3.440 8.848 -0.158 1.00 0.00 C ATOM 96 C LYS A 6 3.310 9.552 1.202 1.00 0.00 C ATOM 97 O LYS A 6 4.166 10.329 1.585 1.00 0.00 O ATOM 98 CB LYS A 6 2.890 9.742 -1.268 1.00 0.00 C ATOM 99 CG LYS A 6 3.471 9.306 -2.614 1.00 0.00 C ATOM 100 CD LYS A 6 4.729 10.124 -2.917 1.00 0.00 C ATOM 101 CE LYS A 6 5.563 9.410 -3.984 1.00 0.00 C ATOM 102 NZ LYS A 6 6.561 8.610 -3.221 1.00 0.00 N ATOM 0 H LYS A 6 1.987 7.535 -1.020 1.00 0.00 H new ATOM 0 HA LYS A 6 4.499 8.625 -0.285 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.802 9.680 -1.293 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.146 10.783 -1.070 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.712 8.243 -2.591 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.733 9.448 -3.404 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.452 11.120 -3.264 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.317 10.255 -2.009 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.940 8.771 -4.610 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.053 10.124 -4.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.171 8.091 -3.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.144 9.245 -2.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.066 7.934 -2.605 1.00 0.00 H new ATOM 116 N ILE A 7 2.249 9.299 1.928 1.00 0.00 N ATOM 117 CA ILE A 7 2.065 9.965 3.260 1.00 0.00 C ATOM 118 C ILE A 7 3.271 9.693 4.176 1.00 0.00 C ATOM 119 O ILE A 7 4.081 10.571 4.413 1.00 0.00 O ATOM 120 CB ILE A 7 0.778 9.360 3.843 1.00 0.00 C ATOM 121 CG1 ILE A 7 -0.410 9.749 2.959 1.00 0.00 C ATOM 122 CG2 ILE A 7 0.537 9.894 5.260 1.00 0.00 C ATOM 123 CD1 ILE A 7 -1.629 8.909 3.344 1.00 0.00 C ATOM 0 H ILE A 7 1.501 8.660 1.658 1.00 0.00 H new ATOM 0 HA ILE A 7 1.991 11.049 3.167 1.00 0.00 H new ATOM 0 HB ILE A 7 0.882 8.276 3.878 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.633 10.809 3.078 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.163 9.591 1.909 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.378 9.458 5.662 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.379 9.625 5.898 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.438 10.979 5.228 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.475 9.186 2.715 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.402 7.852 3.203 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.880 9.090 4.389 1.00 0.00 H new ATOM 135 N THR A 8 3.387 8.497 4.701 1.00 0.00 N ATOM 136 CA THR A 8 4.534 8.189 5.614 1.00 0.00 C ATOM 137 C THR A 8 5.205 6.859 5.247 1.00 0.00 C ATOM 138 O THR A 8 5.904 6.274 6.056 1.00 0.00 O ATOM 139 CB THR A 8 3.917 8.115 7.016 1.00 0.00 C ATOM 140 OG1 THR A 8 4.932 7.803 7.959 1.00 0.00 O ATOM 141 CG2 THR A 8 2.831 7.034 7.058 1.00 0.00 C ATOM 0 H THR A 8 2.741 7.724 4.538 1.00 0.00 H new ATOM 0 HA THR A 8 5.314 8.947 5.544 1.00 0.00 H new ATOM 0 HB THR A 8 3.468 9.078 7.261 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.453 7.038 7.638 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.400 6.990 8.058 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.050 7.274 6.336 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.270 6.068 6.809 1.00 0.00 H new ATOM 149 N GLY A 9 5.015 6.382 4.042 1.00 0.00 N ATOM 150 CA GLY A 9 5.657 5.098 3.634 1.00 0.00 C ATOM 151 C GLY A 9 4.814 3.906 4.103 1.00 0.00 C ATOM 152 O GLY A 9 5.315 2.806 4.240 1.00 0.00 O ATOM 0 H GLY A 9 4.443 6.827 3.324 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.769 5.068 2.550 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.658 5.033 4.060 1.00 0.00 H new ATOM 156 N TYR A 10 3.537 4.107 4.332 1.00 0.00 N ATOM 157 CA TYR A 10 2.660 2.972 4.775 1.00 0.00 C ATOM 158 C TYR A 10 2.698 1.867 3.701 1.00 0.00 C ATOM 159 O TYR A 10 2.927 2.140 2.539 1.00 0.00 O ATOM 160 CB TYR A 10 1.259 3.602 4.931 1.00 0.00 C ATOM 161 CG TYR A 10 0.171 2.548 4.897 1.00 0.00 C ATOM 162 CD1 TYR A 10 -0.309 2.090 3.667 1.00 0.00 C ATOM 163 CD2 TYR A 10 -0.353 2.034 6.089 1.00 0.00 C ATOM 164 CE1 TYR A 10 -1.313 1.120 3.624 1.00 0.00 C ATOM 165 CE2 TYR A 10 -1.360 1.062 6.048 1.00 0.00 C ATOM 166 CZ TYR A 10 -1.840 0.604 4.815 1.00 0.00 C ATOM 167 OH TYR A 10 -2.830 -0.354 4.774 1.00 0.00 O ATOM 0 H TYR A 10 3.064 5.005 4.232 1.00 0.00 H new ATOM 0 HA TYR A 10 2.973 2.504 5.708 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.208 4.150 5.872 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.093 4.325 4.132 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.097 2.487 2.748 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.019 2.387 7.039 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.683 0.768 2.673 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.766 0.666 6.967 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.596 -0.011 4.268 1.00 0.00 H new ATOM 177 N ILE A 11 2.495 0.627 4.084 1.00 0.00 N ATOM 178 CA ILE A 11 2.546 -0.480 3.073 1.00 0.00 C ATOM 179 C ILE A 11 1.387 -1.463 3.253 1.00 0.00 C ATOM 180 O ILE A 11 1.066 -1.869 4.354 1.00 0.00 O ATOM 181 CB ILE A 11 3.870 -1.215 3.329 1.00 0.00 C ATOM 182 CG1 ILE A 11 5.051 -0.227 3.320 1.00 0.00 C ATOM 183 CG2 ILE A 11 4.082 -2.279 2.247 1.00 0.00 C ATOM 184 CD1 ILE A 11 5.154 0.475 1.959 1.00 0.00 C ATOM 0 H ILE A 11 2.298 0.335 5.041 1.00 0.00 H new ATOM 0 HA ILE A 11 2.471 -0.076 2.063 1.00 0.00 H new ATOM 0 HB ILE A 11 3.822 -1.690 4.309 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.919 0.514 4.109 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.979 -0.758 3.533 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.022 -2.801 2.429 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.259 -2.994 2.273 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.116 -1.801 1.268 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.994 1.170 1.971 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.309 -0.268 1.177 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.233 1.023 1.762 1.00 0.00 H new ATOM 196 N TYR A 12 0.794 -1.883 2.165 1.00 0.00 N ATOM 197 CA TYR A 12 -0.306 -2.885 2.240 1.00 0.00 C ATOM 198 C TYR A 12 0.258 -4.229 1.774 1.00 0.00 C ATOM 199 O TYR A 12 0.601 -4.395 0.617 1.00 0.00 O ATOM 200 CB TYR A 12 -1.406 -2.376 1.285 1.00 0.00 C ATOM 201 CG TYR A 12 -2.436 -3.463 1.011 1.00 0.00 C ATOM 202 CD1 TYR A 12 -3.395 -3.786 1.980 1.00 0.00 C ATOM 203 CD2 TYR A 12 -2.427 -4.144 -0.216 1.00 0.00 C ATOM 204 CE1 TYR A 12 -4.340 -4.789 1.722 1.00 0.00 C ATOM 205 CE2 TYR A 12 -3.376 -5.147 -0.471 1.00 0.00 C ATOM 206 CZ TYR A 12 -4.331 -5.466 0.500 1.00 0.00 C ATOM 207 OH TYR A 12 -5.267 -6.449 0.255 1.00 0.00 O ATOM 0 H TYR A 12 1.028 -1.571 1.222 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.712 -3.013 3.243 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.897 -1.506 1.721 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.956 -2.051 0.347 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.406 -3.263 2.925 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.689 -3.896 -0.965 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.077 -5.039 2.470 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.369 -5.671 -1.415 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.924 -7.065 -0.426 1.00 0.00 H new ATOM 217 N ASP A 13 0.361 -5.181 2.661 1.00 0.00 N ATOM 218 CA ASP A 13 0.910 -6.507 2.261 1.00 0.00 C ATOM 219 C ASP A 13 -0.177 -7.311 1.550 1.00 0.00 C ATOM 220 O ASP A 13 -0.837 -8.147 2.134 1.00 0.00 O ATOM 221 CB ASP A 13 1.337 -7.184 3.571 1.00 0.00 C ATOM 222 CG ASP A 13 0.147 -7.317 4.534 1.00 0.00 C ATOM 223 OD1 ASP A 13 -0.913 -6.790 4.230 1.00 0.00 O ATOM 224 OD2 ASP A 13 0.318 -7.948 5.564 1.00 0.00 O ATOM 0 H ASP A 13 0.090 -5.098 3.641 1.00 0.00 H new ATOM 0 HA ASP A 13 1.751 -6.426 1.573 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.749 -8.170 3.358 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.129 -6.603 4.044 1.00 0.00 H new ATOM 229 N GLU A 14 -0.366 -7.051 0.277 1.00 0.00 N ATOM 230 CA GLU A 14 -1.415 -7.780 -0.510 1.00 0.00 C ATOM 231 C GLU A 14 -1.289 -9.297 -0.315 1.00 0.00 C ATOM 232 O GLU A 14 -2.257 -10.024 -0.439 1.00 0.00 O ATOM 233 CB GLU A 14 -1.164 -7.385 -1.970 1.00 0.00 C ATOM 234 CG GLU A 14 -2.276 -7.942 -2.850 1.00 0.00 C ATOM 235 CD GLU A 14 -1.701 -8.357 -4.207 1.00 0.00 C ATOM 236 OE1 GLU A 14 -1.199 -9.465 -4.301 1.00 0.00 O ATOM 237 OE2 GLU A 14 -1.774 -7.560 -5.128 1.00 0.00 O ATOM 0 H GLU A 14 0.165 -6.361 -0.254 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.423 -7.519 -0.189 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.124 -6.300 -2.062 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.199 -7.769 -2.300 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.742 -8.799 -2.364 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.054 -7.191 -2.988 1.00 0.00 H new ATOM 244 N ASP A 15 -0.114 -9.774 0.025 1.00 0.00 N ATOM 245 CA ASP A 15 0.054 -11.241 0.268 1.00 0.00 C ATOM 246 C ASP A 15 -0.813 -11.640 1.468 1.00 0.00 C ATOM 247 O ASP A 15 -1.338 -12.734 1.536 1.00 0.00 O ATOM 248 CB ASP A 15 1.544 -11.444 0.575 1.00 0.00 C ATOM 249 CG ASP A 15 1.957 -10.585 1.776 1.00 0.00 C ATOM 250 OD1 ASP A 15 1.644 -10.971 2.891 1.00 0.00 O ATOM 251 OD2 ASP A 15 2.580 -9.559 1.560 1.00 0.00 O ATOM 0 H ASP A 15 0.730 -9.214 0.144 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.250 -11.851 -0.583 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.740 -12.495 0.786 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.142 -11.177 -0.296 1.00 0.00 H new ATOM 256 N ALA A 16 -0.977 -10.733 2.399 1.00 0.00 N ATOM 257 CA ALA A 16 -1.823 -11.010 3.595 1.00 0.00 C ATOM 258 C ALA A 16 -3.129 -10.225 3.477 1.00 0.00 C ATOM 259 O ALA A 16 -4.207 -10.771 3.592 1.00 0.00 O ATOM 260 CB ALA A 16 -1.010 -10.506 4.791 1.00 0.00 C ATOM 0 H ALA A 16 -0.556 -9.804 2.379 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.073 -12.066 3.696 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.571 -10.677 5.710 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.062 -11.043 4.839 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.817 -9.439 4.676 1.00 0.00 H new ATOM 266 N GLY A 17 -3.027 -8.942 3.247 1.00 0.00 N ATOM 267 CA GLY A 17 -4.245 -8.097 3.115 1.00 0.00 C ATOM 268 C GLY A 17 -4.182 -6.949 4.119 1.00 0.00 C ATOM 269 O GLY A 17 -3.415 -6.018 3.962 1.00 0.00 O ATOM 0 H GLY A 17 -2.144 -8.442 3.145 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.319 -7.703 2.101 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.138 -8.698 3.290 1.00 0.00 H new ATOM 273 N ASP A 18 -4.982 -7.009 5.152 1.00 0.00 N ATOM 274 CA ASP A 18 -4.986 -5.922 6.176 1.00 0.00 C ATOM 275 C ASP A 18 -5.930 -6.291 7.329 1.00 0.00 C ATOM 276 O ASP A 18 -7.092 -5.942 7.301 1.00 0.00 O ATOM 277 CB ASP A 18 -5.506 -4.673 5.455 1.00 0.00 C ATOM 278 CG ASP A 18 -5.026 -3.420 6.190 1.00 0.00 C ATOM 279 OD1 ASP A 18 -5.432 -3.233 7.325 1.00 0.00 O ATOM 280 OD2 ASP A 18 -4.263 -2.670 5.606 1.00 0.00 O ATOM 0 H ASP A 18 -5.637 -7.770 5.331 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.994 -5.762 6.598 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.151 -4.661 4.425 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.595 -4.690 5.417 1.00 0.00 H new ATOM 285 N PRO A 19 -5.404 -6.979 8.316 1.00 0.00 N ATOM 286 CA PRO A 19 -6.236 -7.372 9.480 1.00 0.00 C ATOM 287 C PRO A 19 -6.680 -6.134 10.272 1.00 0.00 C ATOM 288 O PRO A 19 -7.579 -6.205 11.089 1.00 0.00 O ATOM 289 CB PRO A 19 -5.305 -8.263 10.303 1.00 0.00 C ATOM 290 CG PRO A 19 -3.928 -7.842 9.904 1.00 0.00 C ATOM 291 CD PRO A 19 -4.016 -7.445 8.456 1.00 0.00 C ATOM 0 HA PRO A 19 -7.157 -7.883 9.198 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.467 -8.125 11.372 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.474 -9.318 10.088 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.583 -7.009 10.516 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.216 -8.656 10.042 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.301 -6.660 8.210 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.805 -8.286 7.795 1.00 0.00 H new ATOM 299 N ASP A 20 -6.068 -4.997 10.027 1.00 0.00 N ATOM 300 CA ASP A 20 -6.466 -3.754 10.754 1.00 0.00 C ATOM 301 C ASP A 20 -7.724 -3.160 10.115 1.00 0.00 C ATOM 302 O ASP A 20 -8.590 -2.641 10.794 1.00 0.00 O ATOM 303 CB ASP A 20 -5.280 -2.800 10.596 1.00 0.00 C ATOM 304 CG ASP A 20 -4.269 -3.052 11.717 1.00 0.00 C ATOM 305 OD1 ASP A 20 -4.088 -4.203 12.078 1.00 0.00 O ATOM 306 OD2 ASP A 20 -3.693 -2.088 12.194 1.00 0.00 O ATOM 0 H ASP A 20 -5.310 -4.880 9.354 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.695 -3.941 11.803 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.807 -2.948 9.625 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.624 -1.766 10.628 1.00 0.00 H new ATOM 311 N ASN A 21 -7.829 -3.236 8.810 1.00 0.00 N ATOM 312 CA ASN A 21 -9.029 -2.681 8.113 1.00 0.00 C ATOM 313 C ASN A 21 -10.072 -3.781 7.869 1.00 0.00 C ATOM 314 O ASN A 21 -11.005 -3.593 7.110 1.00 0.00 O ATOM 315 CB ASN A 21 -8.498 -2.142 6.776 1.00 0.00 C ATOM 316 CG ASN A 21 -8.425 -0.613 6.828 1.00 0.00 C ATOM 317 OD1 ASN A 21 -8.969 0.062 5.977 1.00 0.00 O ATOM 318 ND2 ASN A 21 -7.770 -0.037 7.798 1.00 0.00 N ATOM 0 H ASN A 21 -7.133 -3.660 8.197 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.521 -1.908 8.703 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.510 -2.556 6.572 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.150 -2.457 5.961 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.714 0.981 7.842 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.313 -0.604 8.512 1.00 0.00 H new ATOM 325 N GLY A 22 -9.926 -4.931 8.496 1.00 0.00 N ATOM 326 CA GLY A 22 -10.914 -6.040 8.285 1.00 0.00 C ATOM 327 C GLY A 22 -11.029 -6.338 6.789 1.00 0.00 C ATOM 328 O GLY A 22 -12.051 -6.089 6.175 1.00 0.00 O ATOM 0 H GLY A 22 -9.167 -5.146 9.142 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.595 -6.933 8.822 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.887 -5.757 8.687 1.00 0.00 H new ATOM 332 N ILE A 23 -9.978 -6.841 6.194 1.00 0.00 N ATOM 333 CA ILE A 23 -10.011 -7.126 4.730 1.00 0.00 C ATOM 334 C ILE A 23 -9.781 -8.614 4.452 1.00 0.00 C ATOM 335 O ILE A 23 -9.364 -9.365 5.312 1.00 0.00 O ATOM 336 CB ILE A 23 -8.876 -6.278 4.140 1.00 0.00 C ATOM 337 CG1 ILE A 23 -9.106 -4.790 4.469 1.00 0.00 C ATOM 338 CG2 ILE A 23 -8.825 -6.462 2.623 1.00 0.00 C ATOM 339 CD1 ILE A 23 -10.457 -4.320 3.915 1.00 0.00 C ATOM 0 H ILE A 23 -9.099 -7.066 6.660 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.978 -6.884 4.289 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.931 -6.601 4.576 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.077 -4.641 5.548 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.303 -4.189 4.043 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.017 -5.858 2.210 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.648 -7.512 2.390 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.773 -6.148 2.186 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -10.603 -3.267 4.157 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.471 -4.449 2.833 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.258 -4.909 4.362 1.00 0.00 H new ATOM 351 N SER A 24 -10.064 -9.031 3.247 1.00 0.00 N ATOM 352 CA SER A 24 -9.882 -10.466 2.871 1.00 0.00 C ATOM 353 C SER A 24 -8.394 -10.856 2.920 1.00 0.00 C ATOM 354 O SER A 24 -7.539 -10.039 2.640 1.00 0.00 O ATOM 355 CB SER A 24 -10.410 -10.564 1.438 1.00 0.00 C ATOM 356 OG SER A 24 -11.731 -11.086 1.458 1.00 0.00 O ATOM 0 H SER A 24 -10.417 -8.434 2.499 1.00 0.00 H new ATOM 0 HA SER A 24 -10.404 -11.137 3.553 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.403 -9.581 0.968 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.762 -11.207 0.843 1.00 0.00 H new ATOM 0 HG SER A 24 -12.072 -11.148 0.541 1.00 0.00 H new ATOM 362 N PRO A 25 -8.124 -12.099 3.267 1.00 0.00 N ATOM 363 CA PRO A 25 -6.717 -12.569 3.332 1.00 0.00 C ATOM 364 C PRO A 25 -6.174 -12.782 1.915 1.00 0.00 C ATOM 365 O PRO A 25 -6.610 -13.670 1.208 1.00 0.00 O ATOM 366 CB PRO A 25 -6.812 -13.896 4.082 1.00 0.00 C ATOM 367 CG PRO A 25 -8.207 -14.381 3.845 1.00 0.00 C ATOM 368 CD PRO A 25 -9.074 -13.167 3.626 1.00 0.00 C ATOM 0 HA PRO A 25 -6.047 -11.862 3.820 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.078 -14.611 3.711 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.617 -13.762 5.146 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.242 -15.040 2.977 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -8.563 -14.958 4.698 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.801 -13.336 2.832 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.637 -12.913 4.524 1.00 0.00 H new ATOM 376 N GLY A 26 -5.242 -11.963 1.490 1.00 0.00 N ATOM 377 CA GLY A 26 -4.691 -12.110 0.112 1.00 0.00 C ATOM 378 C GLY A 26 -5.614 -11.371 -0.850 1.00 0.00 C ATOM 379 O GLY A 26 -6.280 -11.967 -1.675 1.00 0.00 O ATOM 0 H GLY A 26 -4.842 -11.202 2.039 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.682 -11.701 0.060 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.623 -13.163 -0.160 1.00 0.00 H new ATOM 383 N THR A 27 -5.671 -10.072 -0.727 1.00 0.00 N ATOM 384 CA THR A 27 -6.563 -9.265 -1.605 1.00 0.00 C ATOM 385 C THR A 27 -5.729 -8.298 -2.453 1.00 0.00 C ATOM 386 O THR A 27 -4.931 -7.542 -1.939 1.00 0.00 O ATOM 387 CB THR A 27 -7.474 -8.512 -0.617 1.00 0.00 C ATOM 388 OG1 THR A 27 -8.422 -9.420 -0.073 1.00 0.00 O ATOM 389 CG2 THR A 27 -8.217 -7.367 -1.317 1.00 0.00 C ATOM 0 H THR A 27 -5.133 -9.532 -0.050 1.00 0.00 H new ATOM 0 HA THR A 27 -7.137 -9.866 -2.310 1.00 0.00 H new ATOM 0 HB THR A 27 -6.854 -8.090 0.174 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.097 -9.755 0.789 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.853 -6.852 -0.597 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.494 -6.664 -1.731 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.832 -7.770 -2.121 1.00 0.00 H new ATOM 397 N LYS A 28 -5.931 -8.312 -3.745 1.00 0.00 N ATOM 398 CA LYS A 28 -5.175 -7.387 -4.630 1.00 0.00 C ATOM 399 C LYS A 28 -5.537 -5.940 -4.280 1.00 0.00 C ATOM 400 O LYS A 28 -6.684 -5.549 -4.381 1.00 0.00 O ATOM 401 CB LYS A 28 -5.626 -7.724 -6.062 1.00 0.00 C ATOM 402 CG LYS A 28 -5.383 -9.213 -6.378 1.00 0.00 C ATOM 403 CD LYS A 28 -3.920 -9.586 -6.109 1.00 0.00 C ATOM 404 CE LYS A 28 -3.645 -11.007 -6.614 1.00 0.00 C ATOM 405 NZ LYS A 28 -3.541 -11.844 -5.385 1.00 0.00 N ATOM 0 H LYS A 28 -6.589 -8.927 -4.223 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.096 -7.494 -4.519 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.684 -7.491 -6.179 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.083 -7.103 -6.774 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.041 -9.833 -5.768 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.631 -9.415 -7.420 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.257 -8.879 -6.607 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.709 -9.522 -5.041 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.448 -11.357 -7.262 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.725 -11.047 -7.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.353 -12.831 -5.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.764 -11.492 -4.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.434 -11.793 -4.854 1.00 0.00 H new ATOM 419 N PHE A 29 -4.578 -5.144 -3.854 1.00 0.00 N ATOM 420 CA PHE A 29 -4.882 -3.716 -3.485 1.00 0.00 C ATOM 421 C PHE A 29 -5.696 -3.021 -4.588 1.00 0.00 C ATOM 422 O PHE A 29 -6.549 -2.199 -4.314 1.00 0.00 O ATOM 423 CB PHE A 29 -3.515 -3.047 -3.332 1.00 0.00 C ATOM 424 CG PHE A 29 -3.692 -1.603 -2.920 1.00 0.00 C ATOM 425 CD1 PHE A 29 -3.856 -0.615 -3.895 1.00 0.00 C ATOM 426 CD2 PHE A 29 -3.680 -1.253 -1.564 1.00 0.00 C ATOM 427 CE1 PHE A 29 -4.006 0.726 -3.517 1.00 0.00 C ATOM 428 CE2 PHE A 29 -3.833 0.085 -1.186 1.00 0.00 C ATOM 429 CZ PHE A 29 -3.995 1.075 -2.163 1.00 0.00 C ATOM 0 H PHE A 29 -3.602 -5.419 -3.746 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.479 -3.654 -2.575 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.922 -3.577 -2.586 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.967 -3.101 -4.272 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.867 -0.885 -4.941 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.553 -2.016 -0.810 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.130 1.489 -4.271 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.826 0.355 -0.140 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.111 2.108 -1.871 1.00 0.00 H new ATOM 439 N GLU A 30 -5.439 -3.357 -5.825 1.00 0.00 N ATOM 440 CA GLU A 30 -6.200 -2.729 -6.948 1.00 0.00 C ATOM 441 C GLU A 30 -7.643 -3.254 -6.981 1.00 0.00 C ATOM 442 O GLU A 30 -8.511 -2.656 -7.590 1.00 0.00 O ATOM 443 CB GLU A 30 -5.449 -3.126 -8.225 1.00 0.00 C ATOM 444 CG GLU A 30 -5.375 -4.653 -8.343 1.00 0.00 C ATOM 445 CD GLU A 30 -5.309 -5.049 -9.818 1.00 0.00 C ATOM 446 OE1 GLU A 30 -6.330 -4.965 -10.480 1.00 0.00 O ATOM 447 OE2 GLU A 30 -4.239 -5.432 -10.262 1.00 0.00 O ATOM 0 H GLU A 30 -4.735 -4.039 -6.107 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.263 -1.646 -6.839 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.955 -2.711 -9.097 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.443 -2.706 -8.210 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.497 -5.027 -7.816 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.247 -5.107 -7.872 1.00 0.00 H new ATOM 454 N GLU A 31 -7.905 -4.368 -6.336 1.00 0.00 N ATOM 455 CA GLU A 31 -9.287 -4.934 -6.336 1.00 0.00 C ATOM 456 C GLU A 31 -10.084 -4.451 -5.115 1.00 0.00 C ATOM 457 O GLU A 31 -11.299 -4.532 -5.097 1.00 0.00 O ATOM 458 CB GLU A 31 -9.089 -6.450 -6.277 1.00 0.00 C ATOM 459 CG GLU A 31 -10.442 -7.148 -6.424 1.00 0.00 C ATOM 460 CD GLU A 31 -11.035 -7.411 -5.038 1.00 0.00 C ATOM 461 OE1 GLU A 31 -10.278 -7.769 -4.151 1.00 0.00 O ATOM 462 OE2 GLU A 31 -12.235 -7.250 -4.889 1.00 0.00 O ATOM 0 H GLU A 31 -7.218 -4.908 -5.810 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.852 -4.621 -7.214 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.415 -6.770 -7.071 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.624 -6.730 -5.332 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.121 -6.528 -7.010 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.322 -8.087 -6.964 1.00 0.00 H new ATOM 469 N LEU A 32 -9.420 -3.951 -4.095 1.00 0.00 N ATOM 470 CA LEU A 32 -10.161 -3.470 -2.883 1.00 0.00 C ATOM 471 C LEU A 32 -11.157 -2.366 -3.275 1.00 0.00 C ATOM 472 O LEU A 32 -10.972 -1.705 -4.278 1.00 0.00 O ATOM 473 CB LEU A 32 -9.089 -2.910 -1.939 1.00 0.00 C ATOM 474 CG LEU A 32 -8.669 -3.977 -0.922 1.00 0.00 C ATOM 475 CD1 LEU A 32 -7.441 -3.487 -0.153 1.00 0.00 C ATOM 476 CD2 LEU A 32 -9.810 -4.245 0.065 1.00 0.00 C ATOM 0 H LEU A 32 -8.405 -3.856 -4.050 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.733 -4.270 -2.413 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.222 -2.584 -2.514 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.474 -2.033 -1.419 1.00 0.00 H new ATOM 0 HG LEU A 32 -8.432 -4.900 -1.452 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.140 -4.244 0.571 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.623 -3.306 -0.851 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.684 -2.561 0.369 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -9.500 -5.005 0.782 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -10.057 -3.325 0.595 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -10.687 -4.596 -0.479 1.00 0.00 H new ATOM 488 N PRO A 33 -12.192 -2.197 -2.478 1.00 0.00 N ATOM 489 CA PRO A 33 -13.205 -1.160 -2.781 1.00 0.00 C ATOM 490 C PRO A 33 -12.684 0.222 -2.381 1.00 0.00 C ATOM 491 O PRO A 33 -11.713 0.340 -1.658 1.00 0.00 O ATOM 492 CB PRO A 33 -14.400 -1.559 -1.920 1.00 0.00 C ATOM 493 CG PRO A 33 -13.825 -2.347 -0.783 1.00 0.00 C ATOM 494 CD PRO A 33 -12.514 -2.933 -1.245 1.00 0.00 C ATOM 0 HA PRO A 33 -13.453 -1.100 -3.841 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.935 -0.681 -1.559 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -15.113 -2.154 -2.490 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.672 -1.708 0.086 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -14.511 -3.138 -0.480 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.736 -2.805 -0.493 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.603 -4.003 -1.434 1.00 0.00 H new ATOM 502 N ASP A 34 -13.324 1.265 -2.846 1.00 0.00 N ATOM 503 CA ASP A 34 -12.869 2.644 -2.491 1.00 0.00 C ATOM 504 C ASP A 34 -13.102 2.929 -1.004 1.00 0.00 C ATOM 505 O ASP A 34 -12.588 3.896 -0.469 1.00 0.00 O ATOM 506 CB ASP A 34 -13.708 3.583 -3.358 1.00 0.00 C ATOM 507 CG ASP A 34 -13.229 5.023 -3.164 1.00 0.00 C ATOM 508 OD1 ASP A 34 -12.135 5.326 -3.611 1.00 0.00 O ATOM 509 OD2 ASP A 34 -13.962 5.796 -2.570 1.00 0.00 O ATOM 0 H ASP A 34 -14.141 1.222 -3.455 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.801 2.774 -2.667 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -13.624 3.299 -4.407 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -14.761 3.500 -3.089 1.00 0.00 H new ATOM 514 N ASP A 35 -13.855 2.096 -0.326 1.00 0.00 N ATOM 515 CA ASP A 35 -14.097 2.322 1.130 1.00 0.00 C ATOM 516 C ASP A 35 -12.865 1.918 1.956 1.00 0.00 C ATOM 517 O ASP A 35 -12.855 2.065 3.164 1.00 0.00 O ATOM 518 CB ASP A 35 -15.292 1.433 1.482 1.00 0.00 C ATOM 519 CG ASP A 35 -16.111 2.094 2.590 1.00 0.00 C ATOM 520 OD1 ASP A 35 -15.647 2.102 3.718 1.00 0.00 O ATOM 521 OD2 ASP A 35 -17.189 2.582 2.293 1.00 0.00 O ATOM 0 H ASP A 35 -14.310 1.272 -0.719 1.00 0.00 H new ATOM 0 HA ASP A 35 -14.290 3.372 1.349 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -15.914 1.275 0.601 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -14.946 0.452 1.807 1.00 0.00 H new ATOM 526 N TRP A 36 -11.824 1.415 1.323 1.00 0.00 N ATOM 527 CA TRP A 36 -10.605 1.014 2.088 1.00 0.00 C ATOM 528 C TRP A 36 -9.683 2.226 2.273 1.00 0.00 C ATOM 529 O TRP A 36 -9.332 2.900 1.324 1.00 0.00 O ATOM 530 CB TRP A 36 -9.932 -0.068 1.228 1.00 0.00 C ATOM 531 CG TRP A 36 -8.670 -0.535 1.890 1.00 0.00 C ATOM 532 CD1 TRP A 36 -8.549 -1.652 2.649 1.00 0.00 C ATOM 533 CD2 TRP A 36 -7.352 0.082 1.860 1.00 0.00 C ATOM 534 NE1 TRP A 36 -7.241 -1.751 3.090 1.00 0.00 N ATOM 535 CE2 TRP A 36 -6.465 -0.706 2.630 1.00 0.00 C ATOM 536 CE3 TRP A 36 -6.846 1.240 1.246 1.00 0.00 C ATOM 537 CZ2 TRP A 36 -5.124 -0.357 2.785 1.00 0.00 C ATOM 538 CZ3 TRP A 36 -5.499 1.595 1.399 1.00 0.00 C ATOM 539 CH2 TRP A 36 -4.638 0.799 2.168 1.00 0.00 C ATOM 0 H TRP A 36 -11.772 1.268 0.315 1.00 0.00 H new ATOM 0 HA TRP A 36 -10.839 0.642 3.086 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -10.612 -0.908 1.088 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -9.708 0.329 0.238 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.343 -2.350 2.873 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.893 -2.504 3.683 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -7.500 1.861 0.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.466 -0.975 3.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.122 2.487 0.922 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.601 1.079 2.283 1.00 0.00 H new ATOM 550 N VAL A 37 -9.293 2.501 3.492 1.00 0.00 N ATOM 551 CA VAL A 37 -8.388 3.663 3.765 1.00 0.00 C ATOM 552 C VAL A 37 -7.597 3.411 5.053 1.00 0.00 C ATOM 553 O VAL A 37 -8.164 3.276 6.121 1.00 0.00 O ATOM 554 CB VAL A 37 -9.303 4.893 3.925 1.00 0.00 C ATOM 555 CG1 VAL A 37 -9.915 5.258 2.569 1.00 0.00 C ATOM 556 CG2 VAL A 37 -10.423 4.602 4.940 1.00 0.00 C ATOM 0 H VAL A 37 -9.564 1.967 4.318 1.00 0.00 H new ATOM 0 HA VAL A 37 -7.668 3.813 2.960 1.00 0.00 H new ATOM 0 HB VAL A 37 -8.708 5.729 4.293 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -10.562 6.128 2.684 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -9.119 5.489 1.861 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -10.500 4.418 2.196 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -11.060 5.481 5.041 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -11.020 3.759 4.591 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -9.983 4.359 5.907 1.00 0.00 H new ATOM 687 N GLU A 47 -3.932 6.982 -4.599 1.00 0.00 N ATOM 688 CA GLU A 47 -2.962 7.703 -3.718 1.00 0.00 C ATOM 689 C GLU A 47 -1.859 6.757 -3.229 1.00 0.00 C ATOM 690 O GLU A 47 -1.223 7.013 -2.223 1.00 0.00 O ATOM 691 CB GLU A 47 -3.798 8.200 -2.539 1.00 0.00 C ATOM 692 CG GLU A 47 -3.032 9.298 -1.796 1.00 0.00 C ATOM 693 CD GLU A 47 -3.338 10.656 -2.429 1.00 0.00 C ATOM 694 OE1 GLU A 47 -4.508 10.968 -2.580 1.00 0.00 O ATOM 695 OE2 GLU A 47 -2.397 11.363 -2.752 1.00 0.00 O ATOM 0 HA GLU A 47 -2.462 8.516 -4.245 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.754 8.585 -2.894 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.019 7.374 -1.862 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.315 9.304 -0.743 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.961 9.100 -1.837 1.00 0.00 H new ATOM 702 N PHE A 48 -1.624 5.671 -3.926 1.00 0.00 N ATOM 703 CA PHE A 48 -0.556 4.721 -3.487 1.00 0.00 C ATOM 704 C PHE A 48 0.452 4.470 -4.613 1.00 0.00 C ATOM 705 O PHE A 48 0.393 5.074 -5.666 1.00 0.00 O ATOM 706 CB PHE A 48 -1.267 3.413 -3.160 1.00 0.00 C ATOM 707 CG PHE A 48 -1.827 3.452 -1.766 1.00 0.00 C ATOM 708 CD1 PHE A 48 -2.866 4.329 -1.445 1.00 0.00 C ATOM 709 CD2 PHE A 48 -1.305 2.597 -0.796 1.00 0.00 C ATOM 710 CE1 PHE A 48 -3.387 4.350 -0.146 1.00 0.00 C ATOM 711 CE2 PHE A 48 -1.820 2.616 0.501 1.00 0.00 C ATOM 712 CZ PHE A 48 -2.862 3.492 0.828 1.00 0.00 C ATOM 0 H PHE A 48 -2.123 5.403 -4.775 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.009 5.126 -2.635 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.070 3.240 -3.876 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.570 2.580 -3.255 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -3.267 4.990 -2.199 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.502 1.920 -1.048 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.191 5.026 0.104 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.415 1.955 1.253 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.261 3.506 1.832 1.00 0.00 H new ATOM 722 N GLU A 49 1.365 3.560 -4.388 1.00 0.00 N ATOM 723 CA GLU A 49 2.380 3.221 -5.418 1.00 0.00 C ATOM 724 C GLU A 49 2.984 1.844 -5.109 1.00 0.00 C ATOM 725 O GLU A 49 3.379 1.577 -3.989 1.00 0.00 O ATOM 726 CB GLU A 49 3.443 4.317 -5.317 1.00 0.00 C ATOM 727 CG GLU A 49 3.250 5.327 -6.451 1.00 0.00 C ATOM 728 CD GLU A 49 4.526 6.156 -6.621 1.00 0.00 C ATOM 729 OE1 GLU A 49 5.597 5.605 -6.427 1.00 0.00 O ATOM 730 OE2 GLU A 49 4.410 7.326 -6.945 1.00 0.00 O ATOM 0 H GLU A 49 1.447 3.032 -3.519 1.00 0.00 H new ATOM 0 HA GLU A 49 1.957 3.171 -6.421 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.371 4.820 -4.353 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.439 3.878 -5.373 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.016 4.806 -7.380 1.00 0.00 H new ATOM 0 HG3 GLU A 49 2.406 5.981 -6.230 1.00 0.00 H new ATOM 737 N LYS A 50 3.060 0.970 -6.084 1.00 0.00 N ATOM 738 CA LYS A 50 3.642 -0.384 -5.829 1.00 0.00 C ATOM 739 C LYS A 50 5.168 -0.289 -5.743 1.00 0.00 C ATOM 740 O LYS A 50 5.776 0.579 -6.340 1.00 0.00 O ATOM 741 CB LYS A 50 3.230 -1.245 -7.024 1.00 0.00 C ATOM 742 CG LYS A 50 1.708 -1.347 -7.086 1.00 0.00 C ATOM 743 CD LYS A 50 1.313 -2.681 -7.730 1.00 0.00 C ATOM 744 CE LYS A 50 0.963 -2.459 -9.203 1.00 0.00 C ATOM 745 NZ LYS A 50 0.623 -3.811 -9.726 1.00 0.00 N ATOM 0 H LYS A 50 2.746 1.135 -7.040 1.00 0.00 H new ATOM 0 HA LYS A 50 3.287 -0.808 -4.890 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.613 -0.809 -7.947 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.667 -2.240 -6.936 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.287 -1.276 -6.083 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.300 -0.517 -7.663 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.133 -3.394 -7.645 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.460 -3.111 -7.204 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.124 -1.772 -9.310 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.802 -2.025 -9.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.372 -3.741 -10.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.443 -4.442 -9.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.183 -4.196 -9.194 1.00 0.00 H new ATOM 759 N LEU A 51 5.785 -1.175 -5.006 1.00 0.00 N ATOM 760 CA LEU A 51 7.272 -1.143 -4.877 1.00 0.00 C ATOM 761 C LEU A 51 7.907 -2.144 -5.845 1.00 0.00 C ATOM 762 O LEU A 51 8.770 -2.917 -5.473 1.00 0.00 O ATOM 763 CB LEU A 51 7.555 -1.544 -3.425 1.00 0.00 C ATOM 764 CG LEU A 51 8.739 -0.742 -2.863 1.00 0.00 C ATOM 765 CD1 LEU A 51 9.991 -0.989 -3.711 1.00 0.00 C ATOM 766 CD2 LEU A 51 8.403 0.753 -2.871 1.00 0.00 C ATOM 0 H LEU A 51 5.322 -1.921 -4.487 1.00 0.00 H new ATOM 0 HA LEU A 51 7.686 -0.164 -5.116 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.669 -1.370 -2.815 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.774 -2.611 -3.373 1.00 0.00 H new ATOM 0 HG LEU A 51 8.930 -1.066 -1.840 1.00 0.00 H new ATOM 0 HD11 LEU A 51 10.825 -0.416 -3.305 1.00 0.00 H new ATOM 0 HD12 LEU A 51 10.238 -2.051 -3.695 1.00 0.00 H new ATOM 0 HD13 LEU A 51 9.802 -0.676 -4.738 1.00 0.00 H new ATOM 0 HD21 LEU A 51 9.246 1.317 -2.472 1.00 0.00 H new ATOM 0 HD22 LEU A 51 8.202 1.075 -3.893 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.522 0.931 -2.254 1.00 0.00 H new ATOM 778 N GLU A 52 7.482 -2.137 -7.084 1.00 0.00 N ATOM 779 CA GLU A 52 8.047 -3.089 -8.089 1.00 0.00 C ATOM 780 C GLU A 52 9.573 -2.952 -8.168 1.00 0.00 C ATOM 781 O GLU A 52 10.115 -1.869 -8.056 1.00 0.00 O ATOM 782 CB GLU A 52 7.409 -2.692 -9.423 1.00 0.00 C ATOM 783 CG GLU A 52 5.890 -2.863 -9.334 1.00 0.00 C ATOM 784 CD GLU A 52 5.311 -3.028 -10.741 1.00 0.00 C ATOM 785 OE1 GLU A 52 5.166 -2.026 -11.421 1.00 0.00 O ATOM 786 OE2 GLU A 52 5.023 -4.154 -11.114 1.00 0.00 O ATOM 0 H GLU A 52 6.764 -1.509 -7.444 1.00 0.00 H new ATOM 0 HA GLU A 52 7.837 -4.125 -7.825 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.656 -1.658 -9.663 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.809 -3.310 -10.227 1.00 0.00 H new ATOM 0 HG2 GLU A 52 5.647 -3.733 -8.725 1.00 0.00 H new ATOM 0 HG3 GLU A 52 5.444 -1.997 -8.845 1.00 0.00 H new