USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 486 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 53 TYR OH : rot 19:sc= 0.188 USER MOD Set 1.2: A 57 LYS NZ :NH3+ 150:sc= 0.217 (180deg=0.0661) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 26:sc= 0.745 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 38:sc= 0.239 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.386! C(o=-0.39!,f=-5.5!) USER MOD Single : A 12 MET CE :methyl -163:sc= -0.219 (180deg=-0.453) USER MOD Single : A 13 ASN : amide:sc= 0.683 K(o=0.68,f=-5.6!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.271 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -128:sc= -0.156 (180deg=-0.72) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -154:sc= 0.147 (180deg=0.0113) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 HIS : no HD1:sc= -3.41! C(o=-3.4!,f=-3.1!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.091 X(o=-0.091,f=-0.5) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -150:sc= 0.354 (180deg=-0.164) USER MOD Single : A 45 SER OG : rot 84:sc= 0.0301 USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -154:sc= 0.669 USER MOD Single : A 58 LYS NZ :NH3+ 126:sc= -0.0367 (180deg=-0.415) USER MOD Single : A 59 ASN : amide:sc= 0.00571 X(o=0.0057,f=0) USER MOD Single : A 61 ASN : amide:sc= 0 K(o=0,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.979 19.240 14.300 1.00 0.00 N ATOM 2 CA GLY A 1 4.499 18.194 13.437 1.00 0.00 C ATOM 3 C GLY A 1 3.444 17.635 12.504 1.00 0.00 C ATOM 4 O GLY A 1 2.762 16.667 12.838 1.00 0.00 O ATOM 0 H1 GLY A 1 4.739 19.589 14.919 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.619 20.023 13.718 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.207 18.858 14.882 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.327 18.590 12.849 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.901 17.388 14.050 1.00 0.00 H new ATOM 8 N SER A 2 3.309 18.246 11.332 1.00 0.00 N ATOM 9 CA SER A 2 2.325 17.806 10.349 1.00 0.00 C ATOM 10 C SER A 2 2.905 17.857 8.939 1.00 0.00 C ATOM 11 O SER A 2 3.160 18.933 8.399 1.00 0.00 O ATOM 12 CB SER A 2 1.069 18.677 10.428 1.00 0.00 C ATOM 13 OG SER A 2 1.359 20.021 10.085 1.00 0.00 O ATOM 0 H SER A 2 3.868 19.047 11.039 1.00 0.00 H new ATOM 0 HA SER A 2 2.058 16.774 10.576 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.306 18.283 9.756 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.657 18.636 11.436 1.00 0.00 H new ATOM 0 HG SER A 2 2.138 20.046 9.491 1.00 0.00 H new ATOM 19 N SER A 3 3.111 16.684 8.348 1.00 0.00 N ATOM 20 CA SER A 3 3.665 16.593 7.002 1.00 0.00 C ATOM 21 C SER A 3 2.953 15.512 6.194 1.00 0.00 C ATOM 22 O SER A 3 2.782 14.385 6.658 1.00 0.00 O ATOM 23 CB SER A 3 5.164 16.295 7.064 1.00 0.00 C ATOM 24 OG SER A 3 5.920 17.493 7.116 1.00 0.00 O ATOM 0 H SER A 3 2.903 15.784 8.780 1.00 0.00 H new ATOM 0 HA SER A 3 3.513 17.552 6.507 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.381 15.686 7.941 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.459 15.713 6.191 1.00 0.00 H new ATOM 0 HG SER A 3 6.875 17.276 7.157 1.00 0.00 H new ATOM 30 N GLY A 4 2.540 15.864 4.981 1.00 0.00 N ATOM 31 CA GLY A 4 1.851 14.915 4.126 1.00 0.00 C ATOM 32 C GLY A 4 2.330 14.974 2.690 1.00 0.00 C ATOM 33 O GLY A 4 2.144 15.980 2.006 1.00 0.00 O ATOM 0 H GLY A 4 2.670 16.790 4.574 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.999 13.907 4.514 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.780 15.114 4.157 1.00 0.00 H new ATOM 37 N SER A 5 2.952 13.892 2.230 1.00 0.00 N ATOM 38 CA SER A 5 3.465 13.827 0.867 1.00 0.00 C ATOM 39 C SER A 5 3.711 12.381 0.448 1.00 0.00 C ATOM 40 O SER A 5 4.442 11.646 1.112 1.00 0.00 O ATOM 41 CB SER A 5 4.761 14.632 0.748 1.00 0.00 C ATOM 42 OG SER A 5 5.742 14.155 1.651 1.00 0.00 O ATOM 0 H SER A 5 3.112 13.049 2.782 1.00 0.00 H new ATOM 0 HA SER A 5 2.716 14.258 0.202 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.140 14.569 -0.272 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.559 15.684 0.948 1.00 0.00 H new ATOM 0 HG SER A 5 5.687 13.178 1.707 1.00 0.00 H new ATOM 48 N SER A 6 3.096 11.979 -0.660 1.00 0.00 N ATOM 49 CA SER A 6 3.244 10.620 -1.167 1.00 0.00 C ATOM 50 C SER A 6 4.689 10.347 -1.576 1.00 0.00 C ATOM 51 O SER A 6 5.367 11.219 -2.118 1.00 0.00 O ATOM 52 CB SER A 6 2.313 10.392 -2.359 1.00 0.00 C ATOM 53 OG SER A 6 2.080 9.010 -2.569 1.00 0.00 O ATOM 0 H SER A 6 2.490 12.576 -1.224 1.00 0.00 H new ATOM 0 HA SER A 6 2.974 9.930 -0.368 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.365 10.901 -2.186 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.752 10.830 -3.256 1.00 0.00 H new ATOM 0 HG SER A 6 1.481 8.892 -3.335 1.00 0.00 H new ATOM 59 N GLY A 7 5.152 9.130 -1.313 1.00 0.00 N ATOM 60 CA GLY A 7 6.513 8.762 -1.660 1.00 0.00 C ATOM 61 C GLY A 7 6.642 7.297 -2.030 1.00 0.00 C ATOM 62 O GLY A 7 6.306 6.418 -1.238 1.00 0.00 O ATOM 0 H GLY A 7 4.609 8.391 -0.866 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.850 9.375 -2.496 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.171 8.980 -0.819 1.00 0.00 H new ATOM 66 N ASP A 8 7.128 7.036 -3.239 1.00 0.00 N ATOM 67 CA ASP A 8 7.300 5.668 -3.713 1.00 0.00 C ATOM 68 C ASP A 8 8.755 5.227 -3.587 1.00 0.00 C ATOM 69 O ASP A 8 9.295 4.573 -4.479 1.00 0.00 O ATOM 70 CB ASP A 8 6.842 5.549 -5.168 1.00 0.00 C ATOM 71 CG ASP A 8 5.351 5.307 -5.288 1.00 0.00 C ATOM 72 OD1 ASP A 8 4.572 6.148 -4.791 1.00 0.00 O ATOM 73 OD2 ASP A 8 4.962 4.277 -5.877 1.00 0.00 O ATOM 0 H ASP A 8 7.409 7.753 -3.908 1.00 0.00 H new ATOM 0 HA ASP A 8 6.687 5.015 -3.092 1.00 0.00 H new ATOM 0 HB2 ASP A 8 7.103 6.462 -5.704 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.380 4.732 -5.649 1.00 0.00 H new ATOM 78 N ARG A 9 9.385 5.594 -2.475 1.00 0.00 N ATOM 79 CA ARG A 9 10.778 5.238 -2.234 1.00 0.00 C ATOM 80 C ARG A 9 10.900 3.781 -1.801 1.00 0.00 C ATOM 81 O ARG A 9 9.901 3.127 -1.503 1.00 0.00 O ATOM 82 CB ARG A 9 11.381 6.151 -1.165 1.00 0.00 C ATOM 83 CG ARG A 9 11.676 7.557 -1.660 1.00 0.00 C ATOM 84 CD ARG A 9 12.850 8.175 -0.916 1.00 0.00 C ATOM 85 NE ARG A 9 13.541 9.179 -1.722 1.00 0.00 N ATOM 86 CZ ARG A 9 14.787 9.576 -1.489 1.00 0.00 C ATOM 87 NH1 ARG A 9 15.474 9.059 -0.480 1.00 0.00 N ATOM 88 NH2 ARG A 9 15.347 10.495 -2.266 1.00 0.00 N ATOM 0 H ARG A 9 8.953 6.137 -1.728 1.00 0.00 H new ATOM 0 HA ARG A 9 11.327 5.369 -3.167 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.695 6.209 -0.320 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.304 5.704 -0.796 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.894 7.530 -2.728 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.792 8.182 -1.531 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.494 8.633 0.007 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.553 7.391 -0.632 1.00 0.00 H new ATOM 0 HE ARG A 9 13.040 9.597 -2.506 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.046 8.354 0.120 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.431 9.366 -0.304 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.821 10.896 -3.042 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.304 10.800 -2.087 1.00 0.00 H new ATOM 102 N GLN A 10 12.131 3.279 -1.770 1.00 0.00 N ATOM 103 CA GLN A 10 12.383 1.898 -1.376 1.00 0.00 C ATOM 104 C GLN A 10 11.634 1.554 -0.092 1.00 0.00 C ATOM 105 O GLN A 10 11.042 0.481 0.024 1.00 0.00 O ATOM 106 CB GLN A 10 13.882 1.666 -1.184 1.00 0.00 C ATOM 107 CG GLN A 10 14.694 1.845 -2.457 1.00 0.00 C ATOM 108 CD GLN A 10 14.983 3.302 -2.764 1.00 0.00 C ATOM 109 OE1 GLN A 10 14.737 4.182 -1.940 1.00 0.00 O ATOM 110 NE2 GLN A 10 15.509 3.562 -3.955 1.00 0.00 N ATOM 0 H GLN A 10 12.969 3.808 -2.013 1.00 0.00 H new ATOM 0 HA GLN A 10 12.021 1.247 -2.172 1.00 0.00 H new ATOM 0 HB2 GLN A 10 14.254 2.356 -0.426 1.00 0.00 H new ATOM 0 HB3 GLN A 10 14.039 0.657 -0.802 1.00 0.00 H new ATOM 0 HG2 GLN A 10 15.635 1.304 -2.362 1.00 0.00 H new ATOM 0 HG3 GLN A 10 14.154 1.401 -3.293 1.00 0.00 H new ATOM 0 HE21 GLN A 10 15.696 2.800 -4.607 1.00 0.00 H new ATOM 0 HE22 GLN A 10 15.726 4.523 -4.218 1.00 0.00 H new ATOM 119 N PHE A 11 11.666 2.470 0.869 1.00 0.00 N ATOM 120 CA PHE A 11 10.991 2.264 2.146 1.00 0.00 C ATOM 121 C PHE A 11 9.594 1.688 1.935 1.00 0.00 C ATOM 122 O PHE A 11 9.025 1.793 0.849 1.00 0.00 O ATOM 123 CB PHE A 11 10.902 3.581 2.919 1.00 0.00 C ATOM 124 CG PHE A 11 12.209 4.316 3.002 1.00 0.00 C ATOM 125 CD1 PHE A 11 13.279 3.780 3.701 1.00 0.00 C ATOM 126 CD2 PHE A 11 12.368 5.545 2.382 1.00 0.00 C ATOM 127 CE1 PHE A 11 14.482 4.455 3.779 1.00 0.00 C ATOM 128 CE2 PHE A 11 13.569 6.224 2.456 1.00 0.00 C ATOM 129 CZ PHE A 11 14.627 5.679 3.156 1.00 0.00 C ATOM 0 H PHE A 11 12.152 3.363 0.789 1.00 0.00 H new ATOM 0 HA PHE A 11 11.575 1.550 2.727 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.162 4.224 2.442 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.544 3.377 3.928 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.171 2.823 4.191 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.543 5.977 1.835 1.00 0.00 H new ATOM 0 HE1 PHE A 11 15.308 4.026 4.327 1.00 0.00 H new ATOM 0 HE2 PHE A 11 13.680 7.180 1.967 1.00 0.00 H new ATOM 0 HZ PHE A 11 15.566 6.209 3.216 1.00 0.00 H new ATOM 139 N MET A 12 9.047 1.081 2.983 1.00 0.00 N ATOM 140 CA MET A 12 7.715 0.490 2.913 1.00 0.00 C ATOM 141 C MET A 12 6.743 1.422 2.197 1.00 0.00 C ATOM 142 O MET A 12 6.967 2.628 2.123 1.00 0.00 O ATOM 143 CB MET A 12 7.199 0.177 4.319 1.00 0.00 C ATOM 144 CG MET A 12 7.656 -1.172 4.848 1.00 0.00 C ATOM 145 SD MET A 12 7.435 -1.330 6.631 1.00 0.00 S ATOM 146 CE MET A 12 6.607 -2.915 6.731 1.00 0.00 C ATOM 0 H MET A 12 9.504 0.985 3.890 1.00 0.00 H new ATOM 0 HA MET A 12 7.785 -0.437 2.345 1.00 0.00 H new ATOM 0 HB2 MET A 12 7.533 0.958 5.002 1.00 0.00 H new ATOM 0 HB3 MET A 12 6.109 0.205 4.312 1.00 0.00 H new ATOM 0 HG2 MET A 12 7.099 -1.963 4.345 1.00 0.00 H new ATOM 0 HG3 MET A 12 8.708 -1.317 4.602 1.00 0.00 H new ATOM 0 HE1 MET A 12 6.138 -3.019 7.709 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.845 -2.977 5.954 1.00 0.00 H new ATOM 0 HE3 MET A 12 7.334 -3.715 6.591 1.00 0.00 H new ATOM 156 N ASN A 13 5.663 0.852 1.671 1.00 0.00 N ATOM 157 CA ASN A 13 4.658 1.634 0.960 1.00 0.00 C ATOM 158 C ASN A 13 3.265 1.370 1.524 1.00 0.00 C ATOM 159 O ASN A 13 3.080 0.485 2.362 1.00 0.00 O ATOM 160 CB ASN A 13 4.686 1.302 -0.533 1.00 0.00 C ATOM 161 CG ASN A 13 4.226 2.464 -1.393 1.00 0.00 C ATOM 162 OD1 ASN A 13 3.634 3.422 -0.895 1.00 0.00 O ATOM 163 ND2 ASN A 13 4.497 2.383 -2.690 1.00 0.00 N ATOM 0 H ASN A 13 5.462 -0.147 1.724 1.00 0.00 H new ATOM 0 HA ASN A 13 4.892 2.690 1.095 1.00 0.00 H new ATOM 0 HB2 ASN A 13 5.699 1.019 -0.821 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.048 0.439 -0.722 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.212 3.134 -3.318 1.00 0.00 H new ATOM 0 HD22 ASN A 13 4.990 1.570 -3.058 1.00 0.00 H new ATOM 170 N VAL A 14 2.288 2.141 1.059 1.00 0.00 N ATOM 171 CA VAL A 14 0.911 1.990 1.515 1.00 0.00 C ATOM 172 C VAL A 14 -0.012 1.615 0.362 1.00 0.00 C ATOM 173 O VAL A 14 0.122 2.132 -0.747 1.00 0.00 O ATOM 174 CB VAL A 14 0.393 3.284 2.173 1.00 0.00 C ATOM 175 CG1 VAL A 14 0.447 4.441 1.188 1.00 0.00 C ATOM 176 CG2 VAL A 14 -1.021 3.083 2.698 1.00 0.00 C ATOM 0 H VAL A 14 2.424 2.877 0.366 1.00 0.00 H new ATOM 0 HA VAL A 14 0.908 1.189 2.254 1.00 0.00 H new ATOM 0 HB VAL A 14 1.038 3.528 3.017 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.078 5.346 1.670 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.476 4.596 0.865 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.174 4.211 0.322 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.372 4.006 3.160 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.681 2.816 1.873 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.024 2.283 3.438 1.00 0.00 H new ATOM 186 N TRP A 15 -0.948 0.712 0.632 1.00 0.00 N ATOM 187 CA TRP A 15 -1.895 0.266 -0.384 1.00 0.00 C ATOM 188 C TRP A 15 -2.490 1.455 -1.132 1.00 0.00 C ATOM 189 O TRP A 15 -3.304 2.201 -0.587 1.00 0.00 O ATOM 190 CB TRP A 15 -3.011 -0.559 0.257 1.00 0.00 C ATOM 191 CG TRP A 15 -2.524 -1.484 1.331 1.00 0.00 C ATOM 192 CD1 TRP A 15 -2.344 -1.183 2.651 1.00 0.00 C ATOM 193 CD2 TRP A 15 -2.153 -2.858 1.176 1.00 0.00 C ATOM 194 NE1 TRP A 15 -1.883 -2.288 3.326 1.00 0.00 N ATOM 195 CE2 TRP A 15 -1.759 -3.329 2.444 1.00 0.00 C ATOM 196 CE3 TRP A 15 -2.118 -3.737 0.090 1.00 0.00 C ATOM 197 CZ2 TRP A 15 -1.334 -4.638 2.652 1.00 0.00 C ATOM 198 CZ3 TRP A 15 -1.696 -5.037 0.299 1.00 0.00 C ATOM 199 CH2 TRP A 15 -1.309 -5.477 1.572 1.00 0.00 C ATOM 0 H TRP A 15 -1.072 0.275 1.545 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.357 -0.357 -1.098 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.756 0.116 0.679 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.511 -1.143 -0.516 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.536 -0.219 3.098 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -1.668 -2.327 4.322 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.415 -3.407 -0.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.034 -4.979 3.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -1.664 -5.725 -0.533 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -0.985 -6.499 1.703 1.00 0.00 H new ATOM 210 N THR A 16 -2.080 1.626 -2.385 1.00 0.00 N ATOM 211 CA THR A 16 -2.572 2.724 -3.207 1.00 0.00 C ATOM 212 C THR A 16 -3.289 2.204 -4.448 1.00 0.00 C ATOM 213 O THR A 16 -4.517 2.247 -4.530 1.00 0.00 O ATOM 214 CB THR A 16 -1.426 3.656 -3.644 1.00 0.00 C ATOM 215 OG1 THR A 16 -0.352 2.885 -4.197 1.00 0.00 O ATOM 216 CG2 THR A 16 -0.916 4.474 -2.468 1.00 0.00 C ATOM 0 H THR A 16 -1.408 1.018 -2.853 1.00 0.00 H new ATOM 0 HA THR A 16 -3.275 3.287 -2.593 1.00 0.00 H new ATOM 0 HB THR A 16 -1.811 4.339 -4.401 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.372 3.484 -4.474 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.107 5.125 -2.801 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.728 5.081 -2.067 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.547 3.804 -1.692 1.00 0.00 H new ATOM 224 N ASP A 17 -2.516 1.712 -5.410 1.00 0.00 N ATOM 225 CA ASP A 17 -3.079 1.181 -6.646 1.00 0.00 C ATOM 226 C ASP A 17 -2.575 -0.235 -6.908 1.00 0.00 C ATOM 227 O ASP A 17 -3.347 -1.195 -6.879 1.00 0.00 O ATOM 228 CB ASP A 17 -2.722 2.088 -7.824 1.00 0.00 C ATOM 229 CG ASP A 17 -3.719 1.978 -8.962 1.00 0.00 C ATOM 230 OD1 ASP A 17 -3.781 0.904 -9.594 1.00 0.00 O ATOM 231 OD2 ASP A 17 -4.436 2.968 -9.220 1.00 0.00 O ATOM 0 H ASP A 17 -1.498 1.670 -5.358 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.163 1.148 -6.538 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.678 3.122 -7.482 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.728 1.830 -8.189 1.00 0.00 H new ATOM 236 N HIS A 18 -1.277 -0.359 -7.165 1.00 0.00 N ATOM 237 CA HIS A 18 -0.670 -1.657 -7.433 1.00 0.00 C ATOM 238 C HIS A 18 -0.890 -2.611 -6.262 1.00 0.00 C ATOM 239 O HIS A 18 -1.466 -3.686 -6.426 1.00 0.00 O ATOM 240 CB HIS A 18 0.826 -1.499 -7.703 1.00 0.00 C ATOM 241 CG HIS A 18 1.134 -0.934 -9.055 1.00 0.00 C ATOM 242 ND1 HIS A 18 1.646 0.332 -9.242 1.00 0.00 N ATOM 243 CD2 HIS A 18 1.002 -1.471 -10.290 1.00 0.00 C ATOM 244 CE1 HIS A 18 1.814 0.550 -10.534 1.00 0.00 C ATOM 245 NE2 HIS A 18 1.430 -0.528 -11.192 1.00 0.00 N ATOM 0 H HIS A 18 -0.625 0.425 -7.193 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.148 -2.078 -8.318 1.00 0.00 H new ATOM 0 HB2 HIS A 18 1.258 -0.851 -6.940 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.309 -2.471 -7.606 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.629 -2.458 -10.523 1.00 0.00 H new ATOM 0 HE1 HIS A 18 2.200 1.456 -10.977 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.448 -0.642 -12.205 1.00 0.00 H new ATOM 253 N GLU A 19 -0.427 -2.210 -5.083 1.00 0.00 N ATOM 254 CA GLU A 19 -0.572 -3.030 -3.886 1.00 0.00 C ATOM 255 C GLU A 19 -2.000 -3.551 -3.753 1.00 0.00 C ATOM 256 O GLU A 19 -2.221 -4.714 -3.411 1.00 0.00 O ATOM 257 CB GLU A 19 -0.193 -2.227 -2.640 1.00 0.00 C ATOM 258 CG GLU A 19 1.305 -2.154 -2.396 1.00 0.00 C ATOM 259 CD GLU A 19 1.939 -3.524 -2.246 1.00 0.00 C ATOM 260 OE1 GLU A 19 2.162 -4.191 -3.278 1.00 0.00 O ATOM 261 OE2 GLU A 19 2.212 -3.928 -1.097 1.00 0.00 O ATOM 0 H GLU A 19 0.052 -1.322 -4.931 1.00 0.00 H new ATOM 0 HA GLU A 19 0.101 -3.882 -3.978 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.587 -1.215 -2.736 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.673 -2.674 -1.770 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.779 -1.627 -3.224 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.495 -1.569 -1.496 1.00 0.00 H new ATOM 268 N LYS A 20 -2.968 -2.682 -4.026 1.00 0.00 N ATOM 269 CA LYS A 20 -4.376 -3.052 -3.939 1.00 0.00 C ATOM 270 C LYS A 20 -4.690 -4.219 -4.868 1.00 0.00 C ATOM 271 O LYS A 20 -5.241 -5.233 -4.441 1.00 0.00 O ATOM 272 CB LYS A 20 -5.262 -1.854 -4.289 1.00 0.00 C ATOM 273 CG LYS A 20 -5.380 -0.836 -3.167 1.00 0.00 C ATOM 274 CD LYS A 20 -6.624 0.021 -3.322 1.00 0.00 C ATOM 275 CE LYS A 20 -7.881 -0.748 -2.945 1.00 0.00 C ATOM 276 NZ LYS A 20 -7.933 -1.046 -1.487 1.00 0.00 N ATOM 0 H LYS A 20 -2.803 -1.716 -4.309 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.582 -3.361 -2.914 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.860 -1.362 -5.174 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.258 -2.213 -4.549 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.410 -1.352 -2.207 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.496 -0.198 -3.159 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.537 0.908 -2.694 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.703 0.367 -4.353 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.760 -0.169 -3.229 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.919 -1.681 -3.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.103 -2.062 -1.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.029 -0.782 -1.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.703 -0.502 -1.049 1.00 0.00 H new ATOM 290 N GLU A 21 -4.336 -4.069 -6.141 1.00 0.00 N ATOM 291 CA GLU A 21 -4.580 -5.113 -7.130 1.00 0.00 C ATOM 292 C GLU A 21 -3.889 -6.413 -6.731 1.00 0.00 C ATOM 293 O GLU A 21 -4.523 -7.465 -6.648 1.00 0.00 O ATOM 294 CB GLU A 21 -4.092 -4.664 -8.508 1.00 0.00 C ATOM 295 CG GLU A 21 -4.805 -3.430 -9.035 1.00 0.00 C ATOM 296 CD GLU A 21 -6.313 -3.528 -8.906 1.00 0.00 C ATOM 297 OE1 GLU A 21 -6.886 -4.525 -9.394 1.00 0.00 O ATOM 298 OE2 GLU A 21 -6.920 -2.609 -8.318 1.00 0.00 O ATOM 0 H GLU A 21 -3.880 -3.235 -6.511 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.654 -5.293 -7.174 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.022 -4.461 -8.457 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.228 -5.482 -9.216 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.454 -2.552 -8.492 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.542 -3.283 -10.083 1.00 0.00 H new ATOM 305 N ILE A 22 -2.585 -6.332 -6.486 1.00 0.00 N ATOM 306 CA ILE A 22 -1.807 -7.501 -6.096 1.00 0.00 C ATOM 307 C ILE A 22 -2.556 -8.341 -5.067 1.00 0.00 C ATOM 308 O ILE A 22 -2.841 -9.517 -5.297 1.00 0.00 O ATOM 309 CB ILE A 22 -0.438 -7.099 -5.517 1.00 0.00 C ATOM 310 CG1 ILE A 22 0.398 -6.380 -6.578 1.00 0.00 C ATOM 311 CG2 ILE A 22 0.298 -8.326 -4.997 1.00 0.00 C ATOM 312 CD1 ILE A 22 1.489 -5.508 -5.998 1.00 0.00 C ATOM 0 H ILE A 22 -2.046 -5.469 -6.551 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.650 -8.092 -6.999 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.599 -6.415 -4.684 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.849 -7.121 -7.238 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.260 -5.765 -7.192 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.264 -8.026 -4.591 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.293 -8.800 -4.214 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.451 -9.032 -5.814 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.041 -5.030 -6.807 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.044 -4.744 -5.361 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.170 -6.121 -5.407 1.00 0.00 H new ATOM 324 N PHE A 23 -2.873 -7.729 -3.930 1.00 0.00 N ATOM 325 CA PHE A 23 -3.590 -8.420 -2.864 1.00 0.00 C ATOM 326 C PHE A 23 -4.772 -9.205 -3.424 1.00 0.00 C ATOM 327 O PHE A 23 -4.959 -10.379 -3.106 1.00 0.00 O ATOM 328 CB PHE A 23 -4.079 -7.418 -1.817 1.00 0.00 C ATOM 329 CG PHE A 23 -4.778 -8.059 -0.653 1.00 0.00 C ATOM 330 CD1 PHE A 23 -6.119 -8.398 -0.734 1.00 0.00 C ATOM 331 CD2 PHE A 23 -4.094 -8.326 0.522 1.00 0.00 C ATOM 332 CE1 PHE A 23 -6.765 -8.987 0.336 1.00 0.00 C ATOM 333 CE2 PHE A 23 -4.734 -8.917 1.595 1.00 0.00 C ATOM 334 CZ PHE A 23 -6.071 -9.248 1.501 1.00 0.00 C ATOM 0 H PHE A 23 -2.645 -6.757 -3.723 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.902 -9.121 -2.392 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.228 -6.845 -1.449 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.758 -6.710 -2.293 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.666 -8.200 -1.644 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.048 -8.069 0.600 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.812 -9.243 0.261 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.189 -9.119 2.505 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.574 -9.711 2.338 1.00 0.00 H new ATOM 344 N LYS A 24 -5.569 -8.548 -4.260 1.00 0.00 N ATOM 345 CA LYS A 24 -6.734 -9.181 -4.865 1.00 0.00 C ATOM 346 C LYS A 24 -6.350 -10.498 -5.534 1.00 0.00 C ATOM 347 O LYS A 24 -6.879 -11.556 -5.191 1.00 0.00 O ATOM 348 CB LYS A 24 -7.374 -8.244 -5.892 1.00 0.00 C ATOM 349 CG LYS A 24 -8.728 -8.720 -6.389 1.00 0.00 C ATOM 350 CD LYS A 24 -9.108 -8.052 -7.699 1.00 0.00 C ATOM 351 CE LYS A 24 -10.290 -8.747 -8.358 1.00 0.00 C ATOM 352 NZ LYS A 24 -10.507 -8.271 -9.752 1.00 0.00 N ATOM 0 H LYS A 24 -5.429 -7.576 -4.534 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.455 -9.390 -4.074 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.486 -7.255 -5.448 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.701 -8.137 -6.743 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.707 -9.801 -6.524 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.488 -8.507 -5.637 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.355 -7.006 -7.517 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.254 -8.064 -8.376 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.121 -9.824 -8.364 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.190 -8.569 -7.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.321 -8.769 -10.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.694 -7.248 -9.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.658 -8.464 -10.321 1.00 0.00 H new ATOM 366 N ASP A 25 -5.428 -10.425 -6.487 1.00 0.00 N ATOM 367 CA ASP A 25 -4.972 -11.612 -7.201 1.00 0.00 C ATOM 368 C ASP A 25 -4.451 -12.665 -6.228 1.00 0.00 C ATOM 369 O ASP A 25 -4.841 -13.832 -6.291 1.00 0.00 O ATOM 370 CB ASP A 25 -3.879 -11.241 -8.204 1.00 0.00 C ATOM 371 CG ASP A 25 -3.412 -12.432 -9.018 1.00 0.00 C ATOM 372 OD1 ASP A 25 -4.216 -13.365 -9.219 1.00 0.00 O ATOM 373 OD2 ASP A 25 -2.241 -12.431 -9.453 1.00 0.00 O ATOM 0 H ASP A 25 -4.982 -9.557 -6.783 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.822 -12.031 -7.740 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.254 -10.469 -8.877 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.030 -10.814 -7.670 1.00 0.00 H new ATOM 378 N LYS A 26 -3.567 -12.247 -5.329 1.00 0.00 N ATOM 379 CA LYS A 26 -2.991 -13.153 -4.342 1.00 0.00 C ATOM 380 C LYS A 26 -4.086 -13.891 -3.578 1.00 0.00 C ATOM 381 O LYS A 26 -4.171 -15.118 -3.627 1.00 0.00 O ATOM 382 CB LYS A 26 -2.105 -12.378 -3.364 1.00 0.00 C ATOM 383 CG LYS A 26 -1.049 -11.525 -4.046 1.00 0.00 C ATOM 384 CD LYS A 26 0.236 -12.304 -4.272 1.00 0.00 C ATOM 385 CE LYS A 26 0.235 -13.002 -5.624 1.00 0.00 C ATOM 386 NZ LYS A 26 0.812 -12.139 -6.693 1.00 0.00 N ATOM 0 H LYS A 26 -3.233 -11.285 -5.263 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.382 -13.887 -4.870 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.734 -11.737 -2.746 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.613 -13.084 -2.694 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.431 -11.166 -5.002 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.840 -10.646 -3.436 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.088 -11.627 -4.211 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.359 -13.043 -3.480 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.807 -13.927 -5.556 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.786 -13.277 -5.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.419 -12.418 -7.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.575 -11.145 -6.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.846 -12.251 -6.710 1.00 0.00 H new ATOM 400 N PHE A 27 -4.921 -13.135 -2.872 1.00 0.00 N ATOM 401 CA PHE A 27 -6.010 -13.717 -2.098 1.00 0.00 C ATOM 402 C PHE A 27 -6.700 -14.832 -2.881 1.00 0.00 C ATOM 403 O PHE A 27 -6.756 -15.976 -2.433 1.00 0.00 O ATOM 404 CB PHE A 27 -7.028 -12.639 -1.718 1.00 0.00 C ATOM 405 CG PHE A 27 -7.968 -13.061 -0.625 1.00 0.00 C ATOM 406 CD1 PHE A 27 -7.539 -13.118 0.691 1.00 0.00 C ATOM 407 CD2 PHE A 27 -9.280 -13.399 -0.914 1.00 0.00 C ATOM 408 CE1 PHE A 27 -8.401 -13.505 1.700 1.00 0.00 C ATOM 409 CE2 PHE A 27 -10.147 -13.786 0.090 1.00 0.00 C ATOM 410 CZ PHE A 27 -9.707 -13.842 1.399 1.00 0.00 C ATOM 0 H PHE A 27 -4.864 -12.118 -2.820 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.587 -14.144 -1.189 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.495 -11.742 -1.402 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.608 -12.370 -2.601 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.519 -12.857 0.931 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -9.629 -13.360 -1.935 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.054 -13.544 2.722 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -11.168 -14.045 -0.148 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.382 -14.148 2.184 1.00 0.00 H new ATOM 420 N ILE A 28 -7.224 -14.486 -4.052 1.00 0.00 N ATOM 421 CA ILE A 28 -7.909 -15.455 -4.898 1.00 0.00 C ATOM 422 C ILE A 28 -7.134 -16.766 -4.970 1.00 0.00 C ATOM 423 O ILE A 28 -7.679 -17.834 -4.694 1.00 0.00 O ATOM 424 CB ILE A 28 -8.112 -14.913 -6.325 1.00 0.00 C ATOM 425 CG1 ILE A 28 -8.940 -13.627 -6.293 1.00 0.00 C ATOM 426 CG2 ILE A 28 -8.785 -15.960 -7.199 1.00 0.00 C ATOM 427 CD1 ILE A 28 -8.906 -12.854 -7.593 1.00 0.00 C ATOM 0 H ILE A 28 -7.187 -13.542 -4.436 1.00 0.00 H new ATOM 0 HA ILE A 28 -8.884 -15.636 -4.445 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.136 -14.684 -6.752 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.974 -13.876 -6.055 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.573 -12.988 -5.490 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.921 -15.562 -8.204 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.161 -16.852 -7.244 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -9.756 -16.218 -6.776 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -9.514 -11.955 -7.498 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.878 -12.574 -7.823 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.301 -13.476 -8.396 1.00 0.00 H new ATOM 439 N GLN A 29 -5.861 -16.675 -5.340 1.00 0.00 N ATOM 440 CA GLN A 29 -5.011 -17.855 -5.447 1.00 0.00 C ATOM 441 C GLN A 29 -4.915 -18.580 -4.108 1.00 0.00 C ATOM 442 O GLN A 29 -5.368 -19.718 -3.972 1.00 0.00 O ATOM 443 CB GLN A 29 -3.614 -17.462 -5.928 1.00 0.00 C ATOM 444 CG GLN A 29 -3.566 -17.061 -7.394 1.00 0.00 C ATOM 445 CD GLN A 29 -2.150 -16.957 -7.925 1.00 0.00 C ATOM 446 OE1 GLN A 29 -1.500 -17.967 -8.195 1.00 0.00 O ATOM 447 NE2 GLN A 29 -1.663 -15.731 -8.076 1.00 0.00 N ATOM 0 H GLN A 29 -5.396 -15.797 -5.571 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.461 -18.531 -6.174 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -3.250 -16.633 -5.321 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.934 -18.299 -5.766 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.119 -17.792 -7.985 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.069 -16.102 -7.521 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.237 -14.922 -7.840 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.715 -15.599 -8.428 1.00 0.00 H new ATOM 456 N HIS A 30 -4.323 -17.915 -3.122 1.00 0.00 N ATOM 457 CA HIS A 30 -4.168 -18.495 -1.793 1.00 0.00 C ATOM 458 C HIS A 30 -5.032 -17.758 -0.773 1.00 0.00 C ATOM 459 O HIS A 30 -4.563 -16.888 -0.040 1.00 0.00 O ATOM 460 CB HIS A 30 -2.702 -18.451 -1.362 1.00 0.00 C ATOM 461 CG HIS A 30 -1.798 -19.272 -2.229 1.00 0.00 C ATOM 462 ND1 HIS A 30 -1.464 -18.916 -3.519 1.00 0.00 N ATOM 463 CD2 HIS A 30 -1.156 -20.440 -1.985 1.00 0.00 C ATOM 464 CE1 HIS A 30 -0.657 -19.829 -4.031 1.00 0.00 C ATOM 465 NE2 HIS A 30 -0.454 -20.764 -3.120 1.00 0.00 N ATOM 0 H HIS A 30 -3.942 -16.974 -3.218 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.495 -19.534 -1.837 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.360 -17.416 -1.372 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.624 -18.803 -0.333 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.190 -21.010 -1.068 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.235 -19.813 -5.025 1.00 0.00 H new ATOM 0 HE2 HIS A 30 0.129 -21.592 -3.240 1.00 0.00 H new ATOM 473 N PRO A 31 -6.325 -18.113 -0.726 1.00 0.00 N ATOM 474 CA PRO A 31 -7.281 -17.497 0.199 1.00 0.00 C ATOM 475 C PRO A 31 -7.018 -17.889 1.650 1.00 0.00 C ATOM 476 O PRO A 31 -6.623 -19.019 1.937 1.00 0.00 O ATOM 477 CB PRO A 31 -8.631 -18.049 -0.267 1.00 0.00 C ATOM 478 CG PRO A 31 -8.302 -19.337 -0.938 1.00 0.00 C ATOM 479 CD PRO A 31 -6.952 -19.144 -1.570 1.00 0.00 C ATOM 0 HA PRO A 31 -7.221 -16.409 0.183 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.308 -18.202 0.574 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.125 -17.360 -0.952 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -8.283 -20.157 -0.220 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.051 -19.588 -1.689 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -6.374 -20.068 -1.572 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.036 -18.818 -2.607 1.00 0.00 H new ATOM 487 N LYS A 32 -7.241 -16.948 2.561 1.00 0.00 N ATOM 488 CA LYS A 32 -7.031 -17.194 3.983 1.00 0.00 C ATOM 489 C LYS A 32 -5.569 -17.521 4.268 1.00 0.00 C ATOM 490 O LYS A 32 -5.262 -18.302 5.166 1.00 0.00 O ATOM 491 CB LYS A 32 -7.924 -18.341 4.460 1.00 0.00 C ATOM 492 CG LYS A 32 -9.366 -17.931 4.701 1.00 0.00 C ATOM 493 CD LYS A 32 -10.036 -18.826 5.730 1.00 0.00 C ATOM 494 CE LYS A 32 -11.498 -18.452 5.926 1.00 0.00 C ATOM 495 NZ LYS A 32 -12.368 -19.052 4.877 1.00 0.00 N ATOM 0 H LYS A 32 -7.567 -16.007 2.340 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.294 -16.287 4.526 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.902 -19.140 3.719 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.513 -18.751 5.383 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.399 -16.896 5.041 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.920 -17.976 3.763 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.965 -19.866 5.411 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.509 -18.748 6.681 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.830 -18.787 6.909 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.601 -17.367 5.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -13.356 -18.774 5.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.067 -18.713 3.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.289 -20.088 4.912 1.00 0.00 H new ATOM 509 N ASN A 33 -4.671 -16.916 3.498 1.00 0.00 N ATOM 510 CA ASN A 33 -3.240 -17.141 3.668 1.00 0.00 C ATOM 511 C ASN A 33 -2.486 -15.818 3.750 1.00 0.00 C ATOM 512 O ASN A 33 -2.273 -15.148 2.739 1.00 0.00 O ATOM 513 CB ASN A 33 -2.694 -17.981 2.513 1.00 0.00 C ATOM 514 CG ASN A 33 -2.760 -19.469 2.798 1.00 0.00 C ATOM 515 OD1 ASN A 33 -3.834 -20.018 3.046 1.00 0.00 O ATOM 516 ND2 ASN A 33 -1.608 -20.131 2.764 1.00 0.00 N ATOM 0 H ASN A 33 -4.909 -16.265 2.749 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.092 -17.681 4.603 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.261 -17.762 1.608 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.660 -17.697 2.318 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.591 -21.134 2.948 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.741 -19.636 2.554 1.00 0.00 H new ATOM 523 N PHE A 34 -2.084 -15.446 4.961 1.00 0.00 N ATOM 524 CA PHE A 34 -1.353 -14.203 5.176 1.00 0.00 C ATOM 525 C PHE A 34 0.113 -14.358 4.785 1.00 0.00 C ATOM 526 O PHE A 34 0.666 -13.531 4.061 1.00 0.00 O ATOM 527 CB PHE A 34 -1.459 -13.771 6.640 1.00 0.00 C ATOM 528 CG PHE A 34 -2.873 -13.568 7.105 1.00 0.00 C ATOM 529 CD1 PHE A 34 -3.678 -12.606 6.518 1.00 0.00 C ATOM 530 CD2 PHE A 34 -3.397 -14.342 8.128 1.00 0.00 C ATOM 531 CE1 PHE A 34 -4.980 -12.417 6.943 1.00 0.00 C ATOM 532 CE2 PHE A 34 -4.698 -14.158 8.557 1.00 0.00 C ATOM 533 CZ PHE A 34 -5.490 -13.194 7.965 1.00 0.00 C ATOM 0 H PHE A 34 -2.252 -15.988 5.809 1.00 0.00 H new ATOM 0 HA PHE A 34 -1.799 -13.435 4.544 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -0.983 -14.524 7.268 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -0.903 -12.844 6.778 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -3.284 -11.996 5.719 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -2.782 -15.097 8.595 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -5.597 -11.663 6.477 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.095 -14.768 9.355 1.00 0.00 H new ATOM 0 HZ PHE A 34 -6.506 -13.048 8.300 1.00 0.00 H new ATOM 543 N GLY A 35 0.739 -15.427 5.271 1.00 0.00 N ATOM 544 CA GLY A 35 2.135 -15.672 4.962 1.00 0.00 C ATOM 545 C GLY A 35 2.401 -15.714 3.471 1.00 0.00 C ATOM 546 O GLY A 35 3.286 -15.016 2.971 1.00 0.00 O ATOM 0 H GLY A 35 0.304 -16.126 5.873 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.746 -14.891 5.415 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.442 -16.617 5.409 1.00 0.00 H new ATOM 550 N LEU A 36 1.637 -16.531 2.757 1.00 0.00 N ATOM 551 CA LEU A 36 1.795 -16.663 1.313 1.00 0.00 C ATOM 552 C LEU A 36 1.763 -15.297 0.636 1.00 0.00 C ATOM 553 O LEU A 36 2.741 -14.877 0.015 1.00 0.00 O ATOM 554 CB LEU A 36 0.694 -17.555 0.738 1.00 0.00 C ATOM 555 CG LEU A 36 1.057 -18.342 -0.521 1.00 0.00 C ATOM 556 CD1 LEU A 36 1.583 -17.410 -1.601 1.00 0.00 C ATOM 557 CD2 LEU A 36 2.082 -19.420 -0.199 1.00 0.00 C ATOM 0 H LEU A 36 0.900 -17.114 3.155 1.00 0.00 H new ATOM 0 HA LEU A 36 2.764 -17.123 1.119 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.388 -18.262 1.509 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.172 -16.931 0.515 1.00 0.00 H new ATOM 0 HG LEU A 36 0.155 -18.826 -0.896 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.836 -17.989 -2.489 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.818 -16.676 -1.852 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.473 -16.897 -1.237 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.329 -19.970 -1.107 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.984 -18.957 0.201 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.668 -20.106 0.540 1.00 0.00 H new ATOM 569 N ILE A 37 0.635 -14.606 0.761 1.00 0.00 N ATOM 570 CA ILE A 37 0.478 -13.285 0.164 1.00 0.00 C ATOM 571 C ILE A 37 1.691 -12.405 0.447 1.00 0.00 C ATOM 572 O ILE A 37 2.203 -11.731 -0.445 1.00 0.00 O ATOM 573 CB ILE A 37 -0.787 -12.578 0.685 1.00 0.00 C ATOM 574 CG1 ILE A 37 -2.030 -13.415 0.375 1.00 0.00 C ATOM 575 CG2 ILE A 37 -0.910 -11.191 0.073 1.00 0.00 C ATOM 576 CD1 ILE A 37 -3.274 -12.938 1.091 1.00 0.00 C ATOM 0 H ILE A 37 -0.184 -14.939 1.270 1.00 0.00 H new ATOM 0 HA ILE A 37 0.384 -13.435 -0.912 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.705 -12.470 1.767 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.210 -13.398 -0.700 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.838 -14.452 0.650 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.809 -10.705 0.451 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.036 -10.597 0.340 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.973 -11.276 -1.012 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.115 -13.578 0.824 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.113 -12.981 2.168 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.492 -11.911 0.797 1.00 0.00 H new ATOM 588 N ALA A 38 2.147 -12.420 1.696 1.00 0.00 N ATOM 589 CA ALA A 38 3.303 -11.628 2.096 1.00 0.00 C ATOM 590 C ALA A 38 4.519 -11.957 1.238 1.00 0.00 C ATOM 591 O ALA A 38 5.237 -11.062 0.792 1.00 0.00 O ATOM 592 CB ALA A 38 3.615 -11.856 3.568 1.00 0.00 C ATOM 0 H ALA A 38 1.733 -12.972 2.447 1.00 0.00 H new ATOM 0 HA ALA A 38 3.061 -10.576 1.946 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.481 -11.258 3.853 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.756 -11.562 4.172 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.832 -12.911 3.735 1.00 0.00 H new ATOM 598 N SER A 39 4.745 -13.247 1.011 1.00 0.00 N ATOM 599 CA SER A 39 5.878 -13.696 0.209 1.00 0.00 C ATOM 600 C SER A 39 6.026 -12.844 -1.047 1.00 0.00 C ATOM 601 O SER A 39 7.100 -12.311 -1.327 1.00 0.00 O ATOM 602 CB SER A 39 5.707 -15.167 -0.176 1.00 0.00 C ATOM 603 OG SER A 39 6.935 -15.726 -0.607 1.00 0.00 O ATOM 0 H SER A 39 4.159 -14.000 1.371 1.00 0.00 H new ATOM 0 HA SER A 39 6.781 -13.588 0.809 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.328 -15.728 0.678 1.00 0.00 H new ATOM 0 HB3 SER A 39 4.965 -15.255 -0.970 1.00 0.00 H new ATOM 0 HG SER A 39 6.800 -16.667 -0.846 1.00 0.00 H new ATOM 609 N TYR A 40 4.939 -12.719 -1.801 1.00 0.00 N ATOM 610 CA TYR A 40 4.946 -11.934 -3.029 1.00 0.00 C ATOM 611 C TYR A 40 5.359 -10.490 -2.751 1.00 0.00 C ATOM 612 O TYR A 40 6.228 -9.939 -3.429 1.00 0.00 O ATOM 613 CB TYR A 40 3.566 -11.962 -3.687 1.00 0.00 C ATOM 614 CG TYR A 40 3.219 -13.295 -4.309 1.00 0.00 C ATOM 615 CD1 TYR A 40 3.670 -13.629 -5.580 1.00 0.00 C ATOM 616 CD2 TYR A 40 2.440 -14.222 -3.626 1.00 0.00 C ATOM 617 CE1 TYR A 40 3.355 -14.846 -6.153 1.00 0.00 C ATOM 618 CE2 TYR A 40 2.122 -15.443 -4.190 1.00 0.00 C ATOM 619 CZ TYR A 40 2.582 -15.750 -5.454 1.00 0.00 C ATOM 620 OH TYR A 40 2.266 -16.964 -6.020 1.00 0.00 O ATOM 0 H TYR A 40 4.042 -13.152 -1.583 1.00 0.00 H new ATOM 0 HA TYR A 40 5.674 -12.378 -3.708 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.812 -11.711 -2.941 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.523 -11.190 -4.455 1.00 0.00 H new ATOM 0 HD1 TYR A 40 4.277 -12.925 -6.130 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.077 -13.984 -2.637 1.00 0.00 H new ATOM 0 HE1 TYR A 40 3.712 -15.088 -7.143 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.517 -16.152 -3.645 1.00 0.00 H new ATOM 0 HH TYR A 40 1.717 -17.483 -5.396 1.00 0.00 H new ATOM 630 N LEU A 41 4.731 -9.885 -1.749 1.00 0.00 N ATOM 631 CA LEU A 41 5.033 -8.507 -1.379 1.00 0.00 C ATOM 632 C LEU A 41 6.404 -8.407 -0.719 1.00 0.00 C ATOM 633 O LEU A 41 6.720 -9.168 0.195 1.00 0.00 O ATOM 634 CB LEU A 41 3.959 -7.966 -0.433 1.00 0.00 C ATOM 635 CG LEU A 41 2.511 -8.141 -0.892 1.00 0.00 C ATOM 636 CD1 LEU A 41 1.567 -8.123 0.301 1.00 0.00 C ATOM 637 CD2 LEU A 41 2.133 -7.053 -1.888 1.00 0.00 C ATOM 0 H LEU A 41 4.010 -10.327 -1.179 1.00 0.00 H new ATOM 0 HA LEU A 41 5.044 -7.907 -2.289 1.00 0.00 H new ATOM 0 HB2 LEU A 41 4.074 -8.456 0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 41 4.143 -6.903 -0.276 1.00 0.00 H new ATOM 0 HG LEU A 41 2.421 -9.108 -1.387 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.541 -8.249 -0.045 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.823 -8.936 0.980 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.659 -7.171 0.824 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.099 -7.193 -2.204 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.240 -6.076 -1.417 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.789 -7.111 -2.756 1.00 0.00 H new ATOM 649 N GLU A 42 7.214 -7.464 -1.188 1.00 0.00 N ATOM 650 CA GLU A 42 8.551 -7.264 -0.642 1.00 0.00 C ATOM 651 C GLU A 42 8.551 -6.158 0.410 1.00 0.00 C ATOM 652 O GLU A 42 9.153 -6.298 1.474 1.00 0.00 O ATOM 653 CB GLU A 42 9.537 -6.919 -1.760 1.00 0.00 C ATOM 654 CG GLU A 42 9.154 -5.677 -2.547 1.00 0.00 C ATOM 655 CD GLU A 42 10.179 -5.318 -3.606 1.00 0.00 C ATOM 656 OE1 GLU A 42 11.140 -4.590 -3.278 1.00 0.00 O ATOM 657 OE2 GLU A 42 10.021 -5.765 -4.761 1.00 0.00 O ATOM 0 H GLU A 42 6.968 -6.826 -1.945 1.00 0.00 H new ATOM 0 HA GLU A 42 8.863 -8.194 -0.166 1.00 0.00 H new ATOM 0 HB2 GLU A 42 10.527 -6.774 -1.328 1.00 0.00 H new ATOM 0 HB3 GLU A 42 9.608 -7.765 -2.444 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.186 -5.837 -3.023 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.037 -4.838 -1.861 1.00 0.00 H new ATOM 664 N ARG A 43 7.871 -5.058 0.102 1.00 0.00 N ATOM 665 CA ARG A 43 7.793 -3.927 1.019 1.00 0.00 C ATOM 666 C ARG A 43 6.623 -4.089 1.985 1.00 0.00 C ATOM 667 O ARG A 43 5.956 -3.117 2.339 1.00 0.00 O ATOM 668 CB ARG A 43 7.645 -2.619 0.238 1.00 0.00 C ATOM 669 CG ARG A 43 8.961 -2.076 -0.295 1.00 0.00 C ATOM 670 CD ARG A 43 8.741 -0.889 -1.219 1.00 0.00 C ATOM 671 NE ARG A 43 9.792 -0.776 -2.226 1.00 0.00 N ATOM 672 CZ ARG A 43 9.656 -0.096 -3.359 1.00 0.00 C ATOM 673 NH1 ARG A 43 8.518 0.529 -3.627 1.00 0.00 N ATOM 674 NH2 ARG A 43 10.659 -0.040 -4.226 1.00 0.00 N ATOM 0 H ARG A 43 7.367 -4.926 -0.775 1.00 0.00 H new ATOM 0 HA ARG A 43 8.717 -3.896 1.596 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.963 -2.779 -0.597 1.00 0.00 H new ATOM 0 HB3 ARG A 43 7.187 -1.870 0.884 1.00 0.00 H new ATOM 0 HG2 ARG A 43 9.596 -1.777 0.538 1.00 0.00 H new ATOM 0 HG3 ARG A 43 9.490 -2.863 -0.832 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.775 -0.989 -1.713 1.00 0.00 H new ATOM 0 HD3 ARG A 43 8.704 0.027 -0.629 1.00 0.00 H new ATOM 0 HE ARG A 43 10.680 -1.245 -2.050 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.745 0.488 -2.963 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.415 1.051 -4.497 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.536 -0.520 -4.023 1.00 0.00 H new ATOM 0 HH22 ARG A 43 10.553 0.483 -5.096 1.00 0.00 H new ATOM 688 N LYS A 44 6.379 -5.325 2.407 1.00 0.00 N ATOM 689 CA LYS A 44 5.291 -5.617 3.333 1.00 0.00 C ATOM 690 C LYS A 44 5.663 -6.766 4.265 1.00 0.00 C ATOM 691 O LYS A 44 6.659 -7.456 4.048 1.00 0.00 O ATOM 692 CB LYS A 44 4.017 -5.964 2.561 1.00 0.00 C ATOM 693 CG LYS A 44 3.528 -4.845 1.658 1.00 0.00 C ATOM 694 CD LYS A 44 2.925 -3.704 2.460 1.00 0.00 C ATOM 695 CE LYS A 44 2.330 -2.639 1.553 1.00 0.00 C ATOM 696 NZ LYS A 44 3.362 -2.014 0.679 1.00 0.00 N ATOM 0 H LYS A 44 6.920 -6.141 2.122 1.00 0.00 H new ATOM 0 HA LYS A 44 5.112 -4.727 3.936 1.00 0.00 H new ATOM 0 HB2 LYS A 44 4.199 -6.853 1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.230 -6.217 3.271 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.358 -4.471 1.059 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.784 -5.236 0.963 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.152 -4.093 3.123 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.692 -3.257 3.093 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.551 -3.083 0.934 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.854 -1.869 2.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.093 -1.031 0.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 4.282 -2.027 1.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.433 -2.548 -0.211 1.00 0.00 H new ATOM 710 N SER A 45 4.855 -6.966 5.302 1.00 0.00 N ATOM 711 CA SER A 45 5.101 -8.031 6.268 1.00 0.00 C ATOM 712 C SER A 45 3.879 -8.934 6.404 1.00 0.00 C ATOM 713 O SER A 45 2.870 -8.739 5.726 1.00 0.00 O ATOM 714 CB SER A 45 5.466 -7.438 7.630 1.00 0.00 C ATOM 715 OG SER A 45 6.493 -6.468 7.506 1.00 0.00 O ATOM 0 H SER A 45 4.025 -6.405 5.495 1.00 0.00 H new ATOM 0 HA SER A 45 5.936 -8.631 5.906 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.584 -6.983 8.080 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.792 -8.233 8.301 1.00 0.00 H new ATOM 0 HG SER A 45 6.100 -5.606 7.257 1.00 0.00 H new ATOM 721 N VAL A 46 3.977 -9.923 7.287 1.00 0.00 N ATOM 722 CA VAL A 46 2.880 -10.855 7.514 1.00 0.00 C ATOM 723 C VAL A 46 1.694 -10.160 8.173 1.00 0.00 C ATOM 724 O VAL A 46 0.581 -10.144 7.647 1.00 0.00 O ATOM 725 CB VAL A 46 3.323 -12.038 8.397 1.00 0.00 C ATOM 726 CG1 VAL A 46 2.168 -12.523 9.259 1.00 0.00 C ATOM 727 CG2 VAL A 46 3.869 -13.168 7.537 1.00 0.00 C ATOM 0 H VAL A 46 4.805 -10.099 7.856 1.00 0.00 H new ATOM 0 HA VAL A 46 2.578 -11.232 6.537 1.00 0.00 H new ATOM 0 HB VAL A 46 4.120 -11.697 9.058 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.500 -13.358 9.875 1.00 0.00 H new ATOM 0 HG12 VAL A 46 1.827 -11.711 9.901 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.348 -12.848 8.619 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.177 -13.995 8.176 1.00 0.00 H new ATOM 0 HG22 VAL A 46 3.095 -13.509 6.850 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.727 -12.810 6.968 1.00 0.00 H new ATOM 737 N PRO A 47 1.936 -9.569 9.353 1.00 0.00 N ATOM 738 CA PRO A 47 0.901 -8.859 10.110 1.00 0.00 C ATOM 739 C PRO A 47 0.478 -7.559 9.434 1.00 0.00 C ATOM 740 O PRO A 47 -0.432 -6.873 9.901 1.00 0.00 O ATOM 741 CB PRO A 47 1.578 -8.569 11.452 1.00 0.00 C ATOM 742 CG PRO A 47 3.035 -8.549 11.144 1.00 0.00 C ATOM 743 CD PRO A 47 3.239 -9.549 10.039 1.00 0.00 C ATOM 0 HA PRO A 47 -0.014 -9.445 10.197 1.00 0.00 H new ATOM 0 HB2 PRO A 47 1.247 -7.616 11.864 1.00 0.00 H new ATOM 0 HB3 PRO A 47 1.340 -9.335 12.190 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.355 -7.554 10.834 1.00 0.00 H new ATOM 0 HG3 PRO A 47 3.623 -8.813 12.023 1.00 0.00 H new ATOM 0 HD2 PRO A 47 4.042 -9.247 9.367 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.503 -10.532 10.430 1.00 0.00 H new ATOM 751 N ASP A 48 1.143 -7.226 8.334 1.00 0.00 N ATOM 752 CA ASP A 48 0.835 -6.008 7.593 1.00 0.00 C ATOM 753 C ASP A 48 -0.444 -6.176 6.779 1.00 0.00 C ATOM 754 O ASP A 48 -1.279 -5.273 6.723 1.00 0.00 O ATOM 755 CB ASP A 48 1.997 -5.639 6.670 1.00 0.00 C ATOM 756 CG ASP A 48 3.202 -5.124 7.433 1.00 0.00 C ATOM 757 OD1 ASP A 48 3.242 -5.302 8.669 1.00 0.00 O ATOM 758 OD2 ASP A 48 4.104 -4.542 6.795 1.00 0.00 O ATOM 0 H ASP A 48 1.899 -7.782 7.935 1.00 0.00 H new ATOM 0 HA ASP A 48 0.683 -5.203 8.312 1.00 0.00 H new ATOM 0 HB2 ASP A 48 2.286 -6.514 6.087 1.00 0.00 H new ATOM 0 HB3 ASP A 48 1.667 -4.879 5.962 1.00 0.00 H new ATOM 763 N CYS A 49 -0.590 -7.336 6.149 1.00 0.00 N ATOM 764 CA CYS A 49 -1.766 -7.622 5.336 1.00 0.00 C ATOM 765 C CYS A 49 -3.038 -7.547 6.174 1.00 0.00 C ATOM 766 O CYS A 49 -4.029 -6.940 5.765 1.00 0.00 O ATOM 767 CB CYS A 49 -1.645 -9.007 4.695 1.00 0.00 C ATOM 768 SG CYS A 49 -0.526 -9.066 3.276 1.00 0.00 S ATOM 0 H CYS A 49 0.092 -8.094 6.186 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.825 -6.869 4.550 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.298 -9.715 5.448 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.634 -9.337 4.378 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.488 -10.277 2.804 1.00 0.00 H new ATOM 774 N VAL A 50 -3.004 -8.168 7.349 1.00 0.00 N ATOM 775 CA VAL A 50 -4.155 -8.173 8.245 1.00 0.00 C ATOM 776 C VAL A 50 -4.823 -6.802 8.287 1.00 0.00 C ATOM 777 O VAL A 50 -6.030 -6.681 8.076 1.00 0.00 O ATOM 778 CB VAL A 50 -3.751 -8.578 9.675 1.00 0.00 C ATOM 779 CG1 VAL A 50 -4.942 -8.479 10.615 1.00 0.00 C ATOM 780 CG2 VAL A 50 -3.170 -9.984 9.684 1.00 0.00 C ATOM 0 H VAL A 50 -2.192 -8.674 7.703 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.859 -8.907 7.853 1.00 0.00 H new ATOM 0 HB VAL A 50 -2.983 -7.889 10.027 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -4.637 -8.769 11.620 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.310 -7.453 10.629 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -5.734 -9.144 10.270 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -2.889 -10.255 10.702 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.915 -10.688 9.313 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -2.289 -10.018 9.044 1.00 0.00 H new ATOM 790 N LEU A 51 -4.030 -5.772 8.561 1.00 0.00 N ATOM 791 CA LEU A 51 -4.544 -4.408 8.631 1.00 0.00 C ATOM 792 C LEU A 51 -5.492 -4.123 7.470 1.00 0.00 C ATOM 793 O LEU A 51 -6.630 -3.702 7.674 1.00 0.00 O ATOM 794 CB LEU A 51 -3.389 -3.406 8.620 1.00 0.00 C ATOM 795 CG LEU A 51 -2.671 -3.193 9.953 1.00 0.00 C ATOM 796 CD1 LEU A 51 -1.381 -2.414 9.746 1.00 0.00 C ATOM 797 CD2 LEU A 51 -3.579 -2.474 10.939 1.00 0.00 C ATOM 0 H LEU A 51 -3.029 -5.855 8.738 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.099 -4.302 9.563 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.656 -3.736 7.884 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -3.772 -2.444 8.279 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.419 -4.169 10.368 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.884 -2.272 10.706 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.725 -2.969 9.076 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.609 -1.442 9.308 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.051 -2.331 11.882 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.863 -1.504 10.531 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.474 -3.071 11.111 1.00 0.00 H new ATOM 809 N TYR A 52 -5.015 -4.358 6.253 1.00 0.00 N ATOM 810 CA TYR A 52 -5.819 -4.127 5.059 1.00 0.00 C ATOM 811 C TYR A 52 -7.133 -4.899 5.130 1.00 0.00 C ATOM 812 O TYR A 52 -8.214 -4.318 5.044 1.00 0.00 O ATOM 813 CB TYR A 52 -5.041 -4.535 3.807 1.00 0.00 C ATOM 814 CG TYR A 52 -5.910 -4.698 2.581 1.00 0.00 C ATOM 815 CD1 TYR A 52 -6.594 -5.883 2.342 1.00 0.00 C ATOM 816 CD2 TYR A 52 -6.047 -3.666 1.661 1.00 0.00 C ATOM 817 CE1 TYR A 52 -7.388 -6.036 1.222 1.00 0.00 C ATOM 818 CE2 TYR A 52 -6.840 -3.809 0.539 1.00 0.00 C ATOM 819 CZ TYR A 52 -7.508 -4.997 0.324 1.00 0.00 C ATOM 820 OH TYR A 52 -8.300 -5.145 -0.792 1.00 0.00 O ATOM 0 H TYR A 52 -4.075 -4.708 6.067 1.00 0.00 H new ATOM 0 HA TYR A 52 -6.046 -3.062 5.005 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -4.277 -3.785 3.603 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -4.522 -5.474 4.002 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -6.504 -6.699 3.044 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -5.524 -2.735 1.826 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -7.912 -6.965 1.051 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -6.937 -2.996 -0.165 1.00 0.00 H new ATOM 0 HH TYR A 52 -8.277 -4.320 -1.321 1.00 0.00 H new ATOM 830 N TYR A 53 -7.031 -6.214 5.287 1.00 0.00 N ATOM 831 CA TYR A 53 -8.210 -7.068 5.367 1.00 0.00 C ATOM 832 C TYR A 53 -9.273 -6.446 6.267 1.00 0.00 C ATOM 833 O TYR A 53 -10.462 -6.471 5.951 1.00 0.00 O ATOM 834 CB TYR A 53 -7.827 -8.453 5.892 1.00 0.00 C ATOM 835 CG TYR A 53 -8.738 -9.559 5.406 1.00 0.00 C ATOM 836 CD1 TYR A 53 -8.901 -9.806 4.049 1.00 0.00 C ATOM 837 CD2 TYR A 53 -9.436 -10.356 6.305 1.00 0.00 C ATOM 838 CE1 TYR A 53 -9.733 -10.812 3.601 1.00 0.00 C ATOM 839 CE2 TYR A 53 -10.268 -11.368 5.866 1.00 0.00 C ATOM 840 CZ TYR A 53 -10.414 -11.591 4.513 1.00 0.00 C ATOM 841 OH TYR A 53 -11.242 -12.597 4.070 1.00 0.00 O ATOM 0 H TYR A 53 -6.144 -6.712 5.361 1.00 0.00 H new ATOM 0 HA TYR A 53 -8.624 -7.169 4.364 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -6.804 -8.677 5.589 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -7.840 -8.436 6.982 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -8.367 -9.200 3.332 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -9.326 -10.181 7.365 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -9.850 -10.988 2.542 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -10.801 -11.981 6.578 1.00 0.00 H new ATOM 0 HH TYR A 53 -11.013 -12.826 3.145 1.00 0.00 H new ATOM 851 N TYR A 54 -8.835 -5.888 7.390 1.00 0.00 N ATOM 852 CA TYR A 54 -9.747 -5.261 8.339 1.00 0.00 C ATOM 853 C TYR A 54 -10.422 -4.042 7.720 1.00 0.00 C ATOM 854 O TYR A 54 -11.649 -3.935 7.706 1.00 0.00 O ATOM 855 CB TYR A 54 -8.996 -4.854 9.608 1.00 0.00 C ATOM 856 CG TYR A 54 -8.918 -5.952 10.644 1.00 0.00 C ATOM 857 CD1 TYR A 54 -8.376 -7.192 10.330 1.00 0.00 C ATOM 858 CD2 TYR A 54 -9.387 -5.750 11.936 1.00 0.00 C ATOM 859 CE1 TYR A 54 -8.303 -8.200 11.273 1.00 0.00 C ATOM 860 CE2 TYR A 54 -9.316 -6.751 12.886 1.00 0.00 C ATOM 861 CZ TYR A 54 -8.774 -7.974 12.549 1.00 0.00 C ATOM 862 OH TYR A 54 -8.703 -8.973 13.492 1.00 0.00 O ATOM 0 H TYR A 54 -7.853 -5.857 7.665 1.00 0.00 H new ATOM 0 HA TYR A 54 -10.517 -5.987 8.599 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -7.985 -4.547 9.339 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -9.486 -3.985 10.048 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -8.005 -7.372 9.332 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -9.814 -4.795 12.202 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -7.880 -9.159 11.012 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -9.683 -6.577 13.887 1.00 0.00 H new ATOM 0 HH TYR A 54 -9.076 -8.651 14.339 1.00 0.00 H new ATOM 872 N LEU A 55 -9.611 -3.121 7.208 1.00 0.00 N ATOM 873 CA LEU A 55 -10.128 -1.907 6.585 1.00 0.00 C ATOM 874 C LEU A 55 -11.098 -2.243 5.457 1.00 0.00 C ATOM 875 O LEU A 55 -12.140 -1.604 5.307 1.00 0.00 O ATOM 876 CB LEU A 55 -8.976 -1.057 6.046 1.00 0.00 C ATOM 877 CG LEU A 55 -7.840 -0.766 7.028 1.00 0.00 C ATOM 878 CD1 LEU A 55 -6.643 -0.176 6.299 1.00 0.00 C ATOM 879 CD2 LEU A 55 -8.313 0.173 8.128 1.00 0.00 C ATOM 0 H LEU A 55 -8.593 -3.192 7.212 1.00 0.00 H new ATOM 0 HA LEU A 55 -10.666 -1.340 7.344 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -8.556 -1.560 5.175 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -9.383 -0.107 5.700 1.00 0.00 H new ATOM 0 HG LEU A 55 -7.533 -1.705 7.487 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -5.845 0.025 7.013 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.289 -0.883 5.549 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.936 0.754 5.812 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.492 0.369 8.817 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -8.648 1.112 7.686 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -9.139 -0.288 8.670 1.00 0.00 H new ATOM 891 N THR A 56 -10.749 -3.253 4.666 1.00 0.00 N ATOM 892 CA THR A 56 -11.589 -3.676 3.552 1.00 0.00 C ATOM 893 C THR A 56 -13.051 -3.777 3.972 1.00 0.00 C ATOM 894 O THR A 56 -13.933 -3.203 3.333 1.00 0.00 O ATOM 895 CB THR A 56 -11.133 -5.036 2.989 1.00 0.00 C ATOM 896 OG1 THR A 56 -9.723 -5.016 2.742 1.00 0.00 O ATOM 897 CG2 THR A 56 -11.874 -5.365 1.702 1.00 0.00 C ATOM 0 H THR A 56 -9.891 -3.793 4.776 1.00 0.00 H new ATOM 0 HA THR A 56 -11.489 -2.918 2.776 1.00 0.00 H new ATOM 0 HB THR A 56 -11.361 -5.805 3.727 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.504 -5.665 2.041 1.00 0.00 H new ATOM 0 HG21 THR A 56 -11.535 -6.329 1.323 1.00 0.00 H new ATOM 0 HG22 THR A 56 -12.945 -5.409 1.900 1.00 0.00 H new ATOM 0 HG23 THR A 56 -11.673 -4.593 0.959 1.00 0.00 H new ATOM 905 N LYS A 57 -13.302 -4.510 5.052 1.00 0.00 N ATOM 906 CA LYS A 57 -14.657 -4.685 5.560 1.00 0.00 C ATOM 907 C LYS A 57 -14.957 -3.680 6.668 1.00 0.00 C ATOM 908 O LYS A 57 -15.768 -3.942 7.556 1.00 0.00 O ATOM 909 CB LYS A 57 -14.847 -6.110 6.085 1.00 0.00 C ATOM 910 CG LYS A 57 -14.496 -7.183 5.070 1.00 0.00 C ATOM 911 CD LYS A 57 -14.002 -8.451 5.747 1.00 0.00 C ATOM 912 CE LYS A 57 -14.077 -9.649 4.812 1.00 0.00 C ATOM 913 NZ LYS A 57 -13.798 -10.927 5.523 1.00 0.00 N ATOM 0 H LYS A 57 -12.584 -4.992 5.592 1.00 0.00 H new ATOM 0 HA LYS A 57 -15.351 -4.511 4.738 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -14.230 -6.246 6.973 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -15.884 -6.239 6.394 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -15.372 -7.411 4.463 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -13.728 -6.808 4.393 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -12.973 -8.311 6.078 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -14.600 -8.645 6.638 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -15.067 -9.694 4.359 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -13.361 -9.521 4.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -14.319 -11.701 5.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -12.778 -11.128 5.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -14.101 -10.846 6.515 1.00 0.00 H new ATOM 927 N LYS A 58 -14.297 -2.528 6.610 1.00 0.00 N ATOM 928 CA LYS A 58 -14.494 -1.481 7.606 1.00 0.00 C ATOM 929 C LYS A 58 -15.164 -0.260 6.986 1.00 0.00 C ATOM 930 O LYS A 58 -16.217 0.183 7.444 1.00 0.00 O ATOM 931 CB LYS A 58 -13.154 -1.082 8.228 1.00 0.00 C ATOM 932 CG LYS A 58 -13.294 -0.243 9.487 1.00 0.00 C ATOM 933 CD LYS A 58 -12.073 -0.374 10.382 1.00 0.00 C ATOM 934 CE LYS A 58 -12.320 0.237 11.753 1.00 0.00 C ATOM 935 NZ LYS A 58 -13.378 -0.494 12.503 1.00 0.00 N ATOM 0 H LYS A 58 -13.620 -2.296 5.883 1.00 0.00 H new ATOM 0 HA LYS A 58 -15.146 -1.874 8.386 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -12.589 -1.984 8.463 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -12.573 -0.525 7.493 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -13.436 0.803 9.215 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -14.183 -0.553 10.035 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.813 -1.427 10.493 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -11.221 0.117 9.912 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -11.394 0.226 12.328 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -12.612 1.281 11.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -13.010 -0.779 13.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -14.203 0.126 12.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -13.661 -1.340 11.968 1.00 0.00 H new ATOM 949 N ASN A 59 -14.546 0.282 5.940 1.00 0.00 N ATOM 950 CA ASN A 59 -15.083 1.452 5.257 1.00 0.00 C ATOM 951 C ASN A 59 -15.624 2.467 6.260 1.00 0.00 C ATOM 952 O ASN A 59 -16.689 3.050 6.055 1.00 0.00 O ATOM 953 CB ASN A 59 -16.191 1.039 4.285 1.00 0.00 C ATOM 954 CG ASN A 59 -16.337 2.009 3.129 1.00 0.00 C ATOM 955 OD1 ASN A 59 -15.648 1.891 2.115 1.00 0.00 O ATOM 956 ND2 ASN A 59 -17.239 2.973 3.275 1.00 0.00 N ATOM 0 H ASN A 59 -13.673 -0.071 5.548 1.00 0.00 H new ATOM 0 HA ASN A 59 -14.272 1.917 4.696 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -15.977 0.044 3.896 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -17.137 0.974 4.823 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -17.383 3.654 2.529 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -17.788 3.032 4.133 1.00 0.00 H new ATOM 963 N GLU A 60 -14.883 2.673 7.344 1.00 0.00 N ATOM 964 CA GLU A 60 -15.289 3.616 8.378 1.00 0.00 C ATOM 965 C GLU A 60 -14.959 5.049 7.968 1.00 0.00 C ATOM 966 O GLU A 60 -15.745 5.967 8.196 1.00 0.00 O ATOM 967 CB GLU A 60 -14.600 3.283 9.703 1.00 0.00 C ATOM 968 CG GLU A 60 -15.201 4.002 10.900 1.00 0.00 C ATOM 969 CD GLU A 60 -14.700 3.454 12.222 1.00 0.00 C ATOM 970 OE1 GLU A 60 -13.622 3.891 12.675 1.00 0.00 O ATOM 971 OE2 GLU A 60 -15.387 2.588 12.803 1.00 0.00 O ATOM 0 H GLU A 60 -13.999 2.199 7.528 1.00 0.00 H new ATOM 0 HA GLU A 60 -16.368 3.532 8.506 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -14.655 2.207 9.871 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -13.544 3.541 9.628 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -14.964 5.064 10.838 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -16.287 3.916 10.863 1.00 0.00 H new ATOM 978 N ASN A 61 -13.791 5.229 7.361 1.00 0.00 N ATOM 979 CA ASN A 61 -13.355 6.550 6.919 1.00 0.00 C ATOM 980 C ASN A 61 -13.992 6.913 5.580 1.00 0.00 C ATOM 981 O ASN A 61 -14.507 6.047 4.872 1.00 0.00 O ATOM 982 CB ASN A 61 -11.831 6.594 6.800 1.00 0.00 C ATOM 983 CG ASN A 61 -11.138 6.154 8.075 1.00 0.00 C ATOM 984 OD1 ASN A 61 -11.693 6.271 9.168 1.00 0.00 O ATOM 985 ND2 ASN A 61 -9.919 5.644 7.941 1.00 0.00 N ATOM 0 H ASN A 61 -13.129 4.478 7.164 1.00 0.00 H new ATOM 0 HA ASN A 61 -13.675 7.279 7.663 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -11.515 5.952 5.978 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -11.518 7.608 6.551 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -9.404 5.330 8.764 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -9.498 5.566 7.015 1.00 0.00 H new TER 992 ASN A 61