USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 487 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 NoAdj-H: A 42 HIS HD1 : A 42 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 136:sc= 0.0403 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 45:sc= 0.682 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl -152:sc= -0.0182 (180deg=-0.158) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -140:sc= -0.0795 USER MOD Single : A 24 LYS NZ :NH3+ -160:sc= -0.0547 (180deg=-0.36) USER MOD Single : A 31 MET CE :methyl -171:sc= 0 (180deg=-0.113) USER MOD Single : A 41 HIS : no HE2:sc= -1.6 K(o=-1.6,f=-2.9) USER MOD Single : A 43 THR OG1 : rot 120:sc= -0.318 USER MOD Single : A 49 ASN : amide:sc= -0.0561 K(o=-0.056,f=-4.9!) USER MOD Single : A 50 ASN : amide:sc= -0.0391 X(o=-0.039,f=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 SER OG : rot 0:sc= 0.915 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.377 26.452 27.223 1.00 0.00 N ATOM 2 CA GLY A 1 19.182 25.690 26.910 1.00 0.00 C ATOM 3 C GLY A 1 18.309 26.378 25.880 1.00 0.00 C ATOM 4 O GLY A 1 18.304 27.605 25.780 1.00 0.00 O ATOM 0 H1 GLY A 1 20.527 26.455 28.252 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.198 26.018 26.755 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.263 27.430 26.887 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.469 24.706 26.539 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.606 25.532 27.822 1.00 0.00 H new ATOM 8 N SER A 2 17.570 25.587 25.109 1.00 0.00 N ATOM 9 CA SER A 2 16.693 26.127 24.077 1.00 0.00 C ATOM 10 C SER A 2 15.239 26.121 24.541 1.00 0.00 C ATOM 11 O SER A 2 14.534 25.123 24.394 1.00 0.00 O ATOM 12 CB SER A 2 16.831 25.318 22.786 1.00 0.00 C ATOM 13 OG SER A 2 15.794 25.632 21.873 1.00 0.00 O ATOM 0 H SER A 2 17.561 24.569 25.180 1.00 0.00 H new ATOM 0 HA SER A 2 16.991 27.158 23.885 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.798 25.523 22.327 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.807 24.253 23.016 1.00 0.00 H new ATOM 0 HG SER A 2 15.906 25.103 21.056 1.00 0.00 H new ATOM 19 N SER A 3 14.799 27.242 25.102 1.00 0.00 N ATOM 20 CA SER A 3 13.431 27.367 25.591 1.00 0.00 C ATOM 21 C SER A 3 13.068 28.830 25.823 1.00 0.00 C ATOM 22 O SER A 3 13.926 29.652 26.141 1.00 0.00 O ATOM 23 CB SER A 3 13.257 26.575 26.888 1.00 0.00 C ATOM 24 OG SER A 3 11.886 26.410 27.206 1.00 0.00 O ATOM 0 H SER A 3 15.370 28.077 25.229 1.00 0.00 H new ATOM 0 HA SER A 3 12.762 26.961 24.832 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.730 25.598 26.787 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.763 27.092 27.704 1.00 0.00 H new ATOM 0 HG SER A 3 11.802 25.899 28.038 1.00 0.00 H new ATOM 30 N GLY A 4 11.787 29.148 25.660 1.00 0.00 N ATOM 31 CA GLY A 4 11.331 30.512 25.855 1.00 0.00 C ATOM 32 C GLY A 4 9.916 30.728 25.354 1.00 0.00 C ATOM 33 O GLY A 4 8.950 30.404 26.045 1.00 0.00 O ATOM 0 H GLY A 4 11.057 28.486 25.397 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.379 30.760 26.915 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.005 31.195 25.337 1.00 0.00 H new ATOM 37 N SER A 5 9.793 31.277 24.150 1.00 0.00 N ATOM 38 CA SER A 5 8.486 31.541 23.561 1.00 0.00 C ATOM 39 C SER A 5 8.299 30.743 22.274 1.00 0.00 C ATOM 40 O SER A 5 8.627 31.214 21.185 1.00 0.00 O ATOM 41 CB SER A 5 8.324 33.035 23.275 1.00 0.00 C ATOM 42 OG SER A 5 9.356 33.507 22.427 1.00 0.00 O ATOM 0 H SER A 5 10.582 31.548 23.564 1.00 0.00 H new ATOM 0 HA SER A 5 7.724 31.230 24.276 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.355 33.216 22.810 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.336 33.591 24.212 1.00 0.00 H new ATOM 0 HG SER A 5 9.492 32.872 21.693 1.00 0.00 H new ATOM 48 N SER A 6 7.771 29.530 22.408 1.00 0.00 N ATOM 49 CA SER A 6 7.544 28.664 21.258 1.00 0.00 C ATOM 50 C SER A 6 6.103 28.164 21.230 1.00 0.00 C ATOM 51 O SER A 6 5.690 27.379 22.083 1.00 0.00 O ATOM 52 CB SER A 6 8.507 27.475 21.290 1.00 0.00 C ATOM 53 OG SER A 6 8.700 26.940 19.992 1.00 0.00 O ATOM 0 H SER A 6 7.493 29.125 23.302 1.00 0.00 H new ATOM 0 HA SER A 6 7.726 29.246 20.355 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.465 27.790 21.703 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.114 26.702 21.951 1.00 0.00 H new ATOM 0 HG SER A 6 9.320 26.183 20.039 1.00 0.00 H new ATOM 59 N GLY A 7 5.342 28.625 20.242 1.00 0.00 N ATOM 60 CA GLY A 7 3.955 28.215 20.121 1.00 0.00 C ATOM 61 C GLY A 7 3.811 26.732 19.844 1.00 0.00 C ATOM 62 O GLY A 7 4.590 25.921 20.345 1.00 0.00 O ATOM 0 H GLY A 7 5.661 29.275 19.523 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.425 28.463 21.040 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.481 28.779 19.318 1.00 0.00 H new ATOM 66 N MET A 8 2.812 26.375 19.044 1.00 0.00 N ATOM 67 CA MET A 8 2.568 24.978 18.702 1.00 0.00 C ATOM 68 C MET A 8 3.750 24.392 17.936 1.00 0.00 C ATOM 69 O MET A 8 4.637 25.121 17.495 1.00 0.00 O ATOM 70 CB MET A 8 1.291 24.850 17.869 1.00 0.00 C ATOM 71 CG MET A 8 1.434 25.383 16.452 1.00 0.00 C ATOM 72 SD MET A 8 2.059 24.141 15.303 1.00 0.00 S ATOM 73 CE MET A 8 3.311 25.083 14.435 1.00 0.00 C ATOM 0 H MET A 8 2.158 27.033 18.620 1.00 0.00 H new ATOM 0 HA MET A 8 2.445 24.419 19.629 1.00 0.00 H new ATOM 0 HB2 MET A 8 0.999 23.801 17.826 1.00 0.00 H new ATOM 0 HB3 MET A 8 0.485 25.385 18.370 1.00 0.00 H new ATOM 0 HG2 MET A 8 0.465 25.741 16.103 1.00 0.00 H new ATOM 0 HG3 MET A 8 2.108 26.240 16.456 1.00 0.00 H new ATOM 0 HE1 MET A 8 3.435 24.683 13.429 1.00 0.00 H new ATOM 0 HE2 MET A 8 3.004 26.127 14.375 1.00 0.00 H new ATOM 0 HE3 MET A 8 4.257 25.013 14.972 1.00 0.00 H new ATOM 83 N GLU A 9 3.754 23.071 17.783 1.00 0.00 N ATOM 84 CA GLU A 9 4.829 22.389 17.071 1.00 0.00 C ATOM 85 C GLU A 9 4.270 21.314 16.144 1.00 0.00 C ATOM 86 O GLU A 9 3.819 20.262 16.596 1.00 0.00 O ATOM 87 CB GLU A 9 5.810 21.762 18.064 1.00 0.00 C ATOM 88 CG GLU A 9 7.108 21.298 17.425 1.00 0.00 C ATOM 89 CD GLU A 9 8.058 22.444 17.136 1.00 0.00 C ATOM 90 OE1 GLU A 9 8.018 23.450 17.875 1.00 0.00 O ATOM 91 OE2 GLU A 9 8.843 22.335 16.170 1.00 0.00 O ATOM 0 H GLU A 9 3.026 22.453 18.142 1.00 0.00 H new ATOM 0 HA GLU A 9 5.357 23.127 16.467 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.038 22.488 18.844 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.330 20.912 18.549 1.00 0.00 H new ATOM 0 HG2 GLU A 9 7.598 20.582 18.085 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.884 20.773 16.496 1.00 0.00 H new ATOM 98 N ARG A 10 4.302 21.588 14.843 1.00 0.00 N ATOM 99 CA ARG A 10 3.797 20.646 13.852 1.00 0.00 C ATOM 100 C ARG A 10 4.645 20.685 12.584 1.00 0.00 C ATOM 101 O ARG A 10 5.371 21.648 12.340 1.00 0.00 O ATOM 102 CB ARG A 10 2.339 20.961 13.513 1.00 0.00 C ATOM 103 CG ARG A 10 1.338 20.229 14.391 1.00 0.00 C ATOM 104 CD ARG A 10 -0.052 20.834 14.275 1.00 0.00 C ATOM 105 NE ARG A 10 -0.588 20.721 12.921 1.00 0.00 N ATOM 106 CZ ARG A 10 -1.885 20.756 12.639 1.00 0.00 C ATOM 107 NH1 ARG A 10 -2.775 20.901 13.611 1.00 0.00 N ATOM 108 NH2 ARG A 10 -2.295 20.647 11.382 1.00 0.00 N ATOM 0 H ARG A 10 4.672 22.454 14.452 1.00 0.00 H new ATOM 0 HA ARG A 10 3.855 19.644 14.277 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.176 22.035 13.608 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.153 20.702 12.471 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.303 19.177 14.106 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.667 20.267 15.429 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.724 20.335 14.973 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.015 21.884 14.564 1.00 0.00 H new ATOM 0 HE ARG A 10 0.070 20.609 12.150 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.464 20.986 14.579 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.771 20.928 13.391 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.614 20.536 10.631 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.292 20.674 11.166 1.00 0.00 H new ATOM 122 N GLY A 11 4.547 19.631 11.779 1.00 0.00 N ATOM 123 CA GLY A 11 5.310 19.565 10.547 1.00 0.00 C ATOM 124 C GLY A 11 4.424 19.510 9.318 1.00 0.00 C ATOM 125 O GLY A 11 4.080 20.544 8.745 1.00 0.00 O ATOM 0 H GLY A 11 3.953 18.822 11.959 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.964 20.435 10.481 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.952 18.684 10.568 1.00 0.00 H new ATOM 129 N VAL A 12 4.055 18.300 8.910 1.00 0.00 N ATOM 130 CA VAL A 12 3.204 18.114 7.741 1.00 0.00 C ATOM 131 C VAL A 12 1.790 17.717 8.148 1.00 0.00 C ATOM 132 O VAL A 12 1.595 16.975 9.111 1.00 0.00 O ATOM 133 CB VAL A 12 3.775 17.040 6.796 1.00 0.00 C ATOM 134 CG1 VAL A 12 2.861 16.842 5.597 1.00 0.00 C ATOM 135 CG2 VAL A 12 5.180 17.416 6.350 1.00 0.00 C ATOM 0 H VAL A 12 4.332 17.434 9.372 1.00 0.00 H new ATOM 0 HA VAL A 12 3.173 19.069 7.217 1.00 0.00 H new ATOM 0 HB VAL A 12 3.831 16.096 7.339 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.281 16.080 4.941 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.876 16.524 5.939 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.770 17.781 5.050 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.568 16.646 5.683 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.152 18.371 5.825 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.828 17.501 7.222 1.00 0.00 H new ATOM 145 N ASP A 13 0.805 18.215 7.408 1.00 0.00 N ATOM 146 CA ASP A 13 -0.593 17.911 7.691 1.00 0.00 C ATOM 147 C ASP A 13 -1.279 17.320 6.464 1.00 0.00 C ATOM 148 O ASP A 13 -1.988 16.319 6.559 1.00 0.00 O ATOM 149 CB ASP A 13 -1.329 19.172 8.145 1.00 0.00 C ATOM 150 CG ASP A 13 -1.919 19.947 6.983 1.00 0.00 C ATOM 151 OD1 ASP A 13 -2.929 19.485 6.413 1.00 0.00 O ATOM 152 OD2 ASP A 13 -1.371 21.017 6.644 1.00 0.00 O ATOM 0 H ASP A 13 0.949 18.831 6.608 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.624 17.173 8.493 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.126 18.896 8.836 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.640 19.814 8.694 1.00 0.00 H new ATOM 157 N ASN A 14 -1.065 17.947 5.312 1.00 0.00 N ATOM 158 CA ASN A 14 -1.664 17.484 4.066 1.00 0.00 C ATOM 159 C ASN A 14 -1.206 16.067 3.735 1.00 0.00 C ATOM 160 O ASN A 14 -2.024 15.170 3.534 1.00 0.00 O ATOM 161 CB ASN A 14 -1.302 18.430 2.919 1.00 0.00 C ATOM 162 CG ASN A 14 -2.070 19.737 2.983 1.00 0.00 C ATOM 163 OD1 ASN A 14 -1.600 20.719 3.556 1.00 0.00 O ATOM 164 ND2 ASN A 14 -3.259 19.753 2.392 1.00 0.00 N ATOM 0 H ASN A 14 -0.481 18.778 5.216 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.746 17.476 4.194 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.232 18.638 2.947 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.506 17.938 1.968 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.822 20.604 2.402 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.609 18.915 1.928 1.00 0.00 H new ATOM 171 N TRP A 15 0.107 15.874 3.681 1.00 0.00 N ATOM 172 CA TRP A 15 0.675 14.566 3.375 1.00 0.00 C ATOM 173 C TRP A 15 0.932 13.773 4.651 1.00 0.00 C ATOM 174 O TRP A 15 1.886 14.044 5.381 1.00 0.00 O ATOM 175 CB TRP A 15 1.976 14.723 2.586 1.00 0.00 C ATOM 176 CG TRP A 15 1.780 15.341 1.235 1.00 0.00 C ATOM 177 CD1 TRP A 15 0.848 16.278 0.889 1.00 0.00 C ATOM 178 CD2 TRP A 15 2.532 15.063 0.049 1.00 0.00 C ATOM 179 NE1 TRP A 15 0.976 16.599 -0.441 1.00 0.00 N ATOM 180 CE2 TRP A 15 2.002 15.868 -0.979 1.00 0.00 C ATOM 181 CE3 TRP A 15 3.602 14.214 -0.245 1.00 0.00 C ATOM 182 CZ2 TRP A 15 2.507 15.847 -2.276 1.00 0.00 C ATOM 183 CZ3 TRP A 15 4.102 14.194 -1.533 1.00 0.00 C ATOM 184 CH2 TRP A 15 3.555 15.006 -2.536 1.00 0.00 C ATOM 0 H TRP A 15 0.798 16.606 3.845 1.00 0.00 H new ATOM 0 HA TRP A 15 -0.045 14.018 2.767 1.00 0.00 H new ATOM 0 HB2 TRP A 15 2.670 15.336 3.161 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.440 13.744 2.466 1.00 0.00 H new ATOM 0 HD1 TRP A 15 0.118 16.704 1.562 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.400 17.273 -0.946 1.00 0.00 H new ATOM 0 HE3 TRP A 15 4.031 13.585 0.521 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.087 16.472 -3.050 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 4.929 13.541 -1.771 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.968 14.967 -3.533 1.00 0.00 H new ATOM 195 N LYS A 16 0.077 12.791 4.916 1.00 0.00 N ATOM 196 CA LYS A 16 0.212 11.956 6.104 1.00 0.00 C ATOM 197 C LYS A 16 1.491 11.127 6.043 1.00 0.00 C ATOM 198 O LYS A 16 1.458 9.939 5.721 1.00 0.00 O ATOM 199 CB LYS A 16 -1.000 11.034 6.245 1.00 0.00 C ATOM 200 CG LYS A 16 -2.197 11.698 6.902 1.00 0.00 C ATOM 201 CD LYS A 16 -2.094 11.661 8.417 1.00 0.00 C ATOM 202 CE LYS A 16 -3.460 11.790 9.073 1.00 0.00 C ATOM 203 NZ LYS A 16 -3.357 12.257 10.483 1.00 0.00 N ATOM 0 H LYS A 16 -0.718 12.554 4.323 1.00 0.00 H new ATOM 0 HA LYS A 16 0.265 12.611 6.974 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.291 10.676 5.257 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.714 10.159 6.829 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.270 12.733 6.567 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.111 11.196 6.586 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.627 10.727 8.728 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.448 12.470 8.758 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.072 12.489 8.503 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.968 10.826 9.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.309 12.332 10.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.794 11.577 11.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.895 13.189 10.507 1.00 0.00 H new ATOM 217 N VAL A 17 2.617 11.760 6.355 1.00 0.00 N ATOM 218 CA VAL A 17 3.907 11.080 6.339 1.00 0.00 C ATOM 219 C VAL A 17 4.173 10.375 7.664 1.00 0.00 C ATOM 220 O VAL A 17 4.234 11.011 8.716 1.00 0.00 O ATOM 221 CB VAL A 17 5.057 12.064 6.053 1.00 0.00 C ATOM 222 CG1 VAL A 17 6.397 11.346 6.097 1.00 0.00 C ATOM 223 CG2 VAL A 17 4.852 12.747 4.709 1.00 0.00 C ATOM 0 H VAL A 17 2.662 12.743 6.622 1.00 0.00 H new ATOM 0 HA VAL A 17 3.865 10.340 5.540 1.00 0.00 H new ATOM 0 HB VAL A 17 5.057 12.831 6.828 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.198 12.057 5.893 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.543 10.909 7.085 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.412 10.557 5.345 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.674 13.439 4.523 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.824 11.996 3.920 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.911 13.296 4.720 1.00 0.00 H new ATOM 233 N ASP A 18 4.332 9.057 7.605 1.00 0.00 N ATOM 234 CA ASP A 18 4.594 8.265 8.801 1.00 0.00 C ATOM 235 C ASP A 18 4.993 6.839 8.431 1.00 0.00 C ATOM 236 O ASP A 18 4.302 6.170 7.663 1.00 0.00 O ATOM 237 CB ASP A 18 3.361 8.244 9.705 1.00 0.00 C ATOM 238 CG ASP A 18 3.706 7.931 11.148 1.00 0.00 C ATOM 239 OD1 ASP A 18 4.304 6.864 11.396 1.00 0.00 O ATOM 240 OD2 ASP A 18 3.379 8.754 12.029 1.00 0.00 O ATOM 0 H ASP A 18 4.284 8.515 6.742 1.00 0.00 H new ATOM 0 HA ASP A 18 5.421 8.727 9.339 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.861 9.212 9.656 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.655 7.501 9.334 1.00 0.00 H new ATOM 245 N CYS A 19 6.112 6.382 8.982 1.00 0.00 N ATOM 246 CA CYS A 19 6.605 5.037 8.710 1.00 0.00 C ATOM 247 C CYS A 19 7.169 4.398 9.976 1.00 0.00 C ATOM 248 O CYS A 19 7.768 5.074 10.812 1.00 0.00 O ATOM 249 CB CYS A 19 7.680 5.076 7.622 1.00 0.00 C ATOM 250 SG CYS A 19 8.012 3.460 6.848 1.00 0.00 S ATOM 0 H CYS A 19 6.695 6.924 9.620 1.00 0.00 H new ATOM 0 HA CYS A 19 5.767 4.433 8.362 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.374 5.781 6.849 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.605 5.457 8.054 1.00 0.00 H new ATOM 255 N LYS A 20 6.974 3.091 10.110 1.00 0.00 N ATOM 256 CA LYS A 20 7.464 2.358 11.271 1.00 0.00 C ATOM 257 C LYS A 20 8.919 2.713 11.564 1.00 0.00 C ATOM 258 O LYS A 20 9.330 2.785 12.723 1.00 0.00 O ATOM 259 CB LYS A 20 7.332 0.851 11.042 1.00 0.00 C ATOM 260 CG LYS A 20 8.184 0.332 9.897 1.00 0.00 C ATOM 261 CD LYS A 20 8.269 -1.185 9.908 1.00 0.00 C ATOM 262 CE LYS A 20 9.485 -1.680 9.141 1.00 0.00 C ATOM 263 NZ LYS A 20 9.281 -3.055 8.605 1.00 0.00 N ATOM 0 H LYS A 20 6.479 2.517 9.428 1.00 0.00 H new ATOM 0 HA LYS A 20 6.858 2.643 12.131 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.610 0.327 11.957 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.287 0.613 10.843 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.764 0.667 8.949 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.186 0.754 9.968 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.317 -1.540 10.937 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.364 -1.604 9.468 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.698 -0.997 8.318 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.356 -1.671 9.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.132 -3.356 8.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.103 -3.711 9.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.465 -3.059 7.960 1.00 0.00 H new ATOM 277 N CYS A 21 9.693 2.934 10.507 1.00 0.00 N ATOM 278 CA CYS A 21 11.102 3.282 10.650 1.00 0.00 C ATOM 279 C CYS A 21 11.293 4.344 11.730 1.00 0.00 C ATOM 280 O CYS A 21 12.167 4.223 12.586 1.00 0.00 O ATOM 281 CB CYS A 21 11.662 3.786 9.319 1.00 0.00 C ATOM 282 SG CYS A 21 11.693 2.528 8.001 1.00 0.00 S ATOM 0 H CYS A 21 9.368 2.878 9.542 1.00 0.00 H new ATOM 0 HA CYS A 21 11.644 2.384 10.948 1.00 0.00 H new ATOM 0 HB2 CYS A 21 11.065 4.634 8.983 1.00 0.00 H new ATOM 0 HB3 CYS A 21 12.675 4.154 9.479 1.00 0.00 H new ATOM 287 N GLY A 22 10.467 5.385 11.681 1.00 0.00 N ATOM 288 CA GLY A 22 10.561 6.453 12.659 1.00 0.00 C ATOM 289 C GLY A 22 10.609 7.825 12.017 1.00 0.00 C ATOM 290 O GLY A 22 11.258 8.737 12.530 1.00 0.00 O ATOM 0 H GLY A 22 9.735 5.508 10.982 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.706 6.400 13.333 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.455 6.308 13.266 1.00 0.00 H new ATOM 294 N THR A 23 9.922 7.973 10.888 1.00 0.00 N ATOM 295 CA THR A 23 9.892 9.243 10.173 1.00 0.00 C ATOM 296 C THR A 23 8.556 9.951 10.366 1.00 0.00 C ATOM 297 O THR A 23 7.518 9.309 10.524 1.00 0.00 O ATOM 298 CB THR A 23 10.141 9.044 8.666 1.00 0.00 C ATOM 299 OG1 THR A 23 11.421 8.437 8.457 1.00 0.00 O ATOM 300 CG2 THR A 23 10.079 10.373 7.928 1.00 0.00 C ATOM 0 H THR A 23 9.379 7.229 10.449 1.00 0.00 H new ATOM 0 HA THR A 23 10.690 9.859 10.588 1.00 0.00 H new ATOM 0 HB THR A 23 9.361 8.391 8.274 1.00 0.00 H new ATOM 0 HG1 THR A 23 11.854 8.847 7.679 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.258 10.208 6.866 1.00 0.00 H new ATOM 0 HG22 THR A 23 9.094 10.820 8.065 1.00 0.00 H new ATOM 0 HG23 THR A 23 10.841 11.045 8.324 1.00 0.00 H new ATOM 308 N LYS A 24 8.589 11.279 10.354 1.00 0.00 N ATOM 309 CA LYS A 24 7.381 12.077 10.526 1.00 0.00 C ATOM 310 C LYS A 24 7.191 13.037 9.356 1.00 0.00 C ATOM 311 O LYS A 24 6.076 13.222 8.867 1.00 0.00 O ATOM 312 CB LYS A 24 7.445 12.861 11.838 1.00 0.00 C ATOM 313 CG LYS A 24 8.658 13.769 11.945 1.00 0.00 C ATOM 314 CD LYS A 24 8.982 14.100 13.392 1.00 0.00 C ATOM 315 CE LYS A 24 8.052 15.172 13.940 1.00 0.00 C ATOM 316 NZ LYS A 24 8.280 16.490 13.286 1.00 0.00 N ATOM 0 H LYS A 24 9.440 11.826 10.227 1.00 0.00 H new ATOM 0 HA LYS A 24 6.529 11.398 10.557 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.541 13.463 11.937 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.453 12.159 12.671 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.517 13.286 11.480 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.473 14.690 11.393 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.899 13.199 14.000 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.015 14.440 13.466 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.017 14.866 13.790 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.203 15.269 15.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.897 17.247 13.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.300 16.638 13.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.802 16.507 12.362 1.00 0.00 H new ATOM 330 N ASP A 25 8.286 13.644 8.912 1.00 0.00 N ATOM 331 CA ASP A 25 8.240 14.584 7.797 1.00 0.00 C ATOM 332 C ASP A 25 9.083 14.082 6.629 1.00 0.00 C ATOM 333 O ASP A 25 9.717 13.030 6.715 1.00 0.00 O ATOM 334 CB ASP A 25 8.733 15.961 8.243 1.00 0.00 C ATOM 335 CG ASP A 25 10.198 15.954 8.632 1.00 0.00 C ATOM 336 OD1 ASP A 25 10.591 15.093 9.447 1.00 0.00 O ATOM 337 OD2 ASP A 25 10.952 16.810 8.122 1.00 0.00 O ATOM 0 H ASP A 25 9.216 13.502 9.306 1.00 0.00 H new ATOM 0 HA ASP A 25 7.205 14.667 7.466 1.00 0.00 H new ATOM 0 HB2 ASP A 25 8.578 16.678 7.437 1.00 0.00 H new ATOM 0 HB3 ASP A 25 8.137 16.300 9.090 1.00 0.00 H new ATOM 342 N ASP A 26 9.083 14.840 5.538 1.00 0.00 N ATOM 343 CA ASP A 26 9.848 14.472 4.352 1.00 0.00 C ATOM 344 C ASP A 26 11.322 14.281 4.693 1.00 0.00 C ATOM 345 O ASP A 26 12.028 15.242 5.001 1.00 0.00 O ATOM 346 CB ASP A 26 9.696 15.543 3.270 1.00 0.00 C ATOM 347 CG ASP A 26 10.110 15.043 1.899 1.00 0.00 C ATOM 348 OD1 ASP A 26 9.867 13.854 1.604 1.00 0.00 O ATOM 349 OD2 ASP A 26 10.677 15.840 1.123 1.00 0.00 O ATOM 0 H ASP A 26 8.562 15.713 5.450 1.00 0.00 H new ATOM 0 HA ASP A 26 9.456 13.527 3.975 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.658 15.875 3.235 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.300 16.411 3.535 1.00 0.00 H new ATOM 354 N ASP A 27 11.780 13.035 4.638 1.00 0.00 N ATOM 355 CA ASP A 27 13.171 12.718 4.941 1.00 0.00 C ATOM 356 C ASP A 27 14.037 12.821 3.690 1.00 0.00 C ATOM 357 O ASP A 27 14.986 13.603 3.642 1.00 0.00 O ATOM 358 CB ASP A 27 13.277 11.313 5.536 1.00 0.00 C ATOM 359 CG ASP A 27 14.559 11.112 6.321 1.00 0.00 C ATOM 360 OD1 ASP A 27 14.757 11.826 7.326 1.00 0.00 O ATOM 361 OD2 ASP A 27 15.364 10.241 5.929 1.00 0.00 O ATOM 0 H ASP A 27 11.209 12.228 4.387 1.00 0.00 H new ATOM 0 HA ASP A 27 13.533 13.442 5.671 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.423 11.132 6.188 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.226 10.577 4.734 1.00 0.00 H new ATOM 366 N GLY A 28 13.704 12.025 2.678 1.00 0.00 N ATOM 367 CA GLY A 28 14.462 12.041 1.441 1.00 0.00 C ATOM 368 C GLY A 28 14.163 10.842 0.562 1.00 0.00 C ATOM 369 O GLY A 28 14.193 10.942 -0.664 1.00 0.00 O ATOM 0 H GLY A 28 12.923 11.369 2.693 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.236 12.955 0.892 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.527 12.062 1.671 1.00 0.00 H new ATOM 373 N GLU A 29 13.875 9.707 1.191 1.00 0.00 N ATOM 374 CA GLU A 29 13.572 8.484 0.456 1.00 0.00 C ATOM 375 C GLU A 29 12.172 8.545 -0.148 1.00 0.00 C ATOM 376 O GLU A 29 11.208 8.901 0.529 1.00 0.00 O ATOM 377 CB GLU A 29 13.690 7.267 1.377 1.00 0.00 C ATOM 378 CG GLU A 29 15.055 7.128 2.030 1.00 0.00 C ATOM 379 CD GLU A 29 15.140 7.849 3.361 1.00 0.00 C ATOM 380 OE1 GLU A 29 14.273 7.603 4.226 1.00 0.00 O ATOM 381 OE2 GLU A 29 16.074 8.660 3.539 1.00 0.00 O ATOM 0 H GLU A 29 13.845 9.609 2.206 1.00 0.00 H new ATOM 0 HA GLU A 29 14.295 8.389 -0.355 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.930 7.336 2.155 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.478 6.365 0.803 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.277 6.071 2.179 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.817 7.522 1.358 1.00 0.00 H new ATOM 388 N ARG A 30 12.070 8.195 -1.426 1.00 0.00 N ATOM 389 CA ARG A 30 10.790 8.211 -2.123 1.00 0.00 C ATOM 390 C ARG A 30 9.687 7.625 -1.247 1.00 0.00 C ATOM 391 O ARG A 30 9.934 6.735 -0.433 1.00 0.00 O ATOM 392 CB ARG A 30 10.887 7.427 -3.432 1.00 0.00 C ATOM 393 CG ARG A 30 9.567 7.318 -4.177 1.00 0.00 C ATOM 394 CD ARG A 30 9.585 6.174 -5.178 1.00 0.00 C ATOM 395 NE ARG A 30 10.635 6.339 -6.180 1.00 0.00 N ATOM 396 CZ ARG A 30 10.477 7.029 -7.303 1.00 0.00 C ATOM 397 NH1 ARG A 30 9.318 7.617 -7.567 1.00 0.00 N ATOM 398 NH2 ARG A 30 11.480 7.134 -8.166 1.00 0.00 N ATOM 0 H ARG A 30 12.859 7.897 -2.000 1.00 0.00 H new ATOM 0 HA ARG A 30 10.540 9.248 -2.347 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.621 7.907 -4.079 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.258 6.424 -3.218 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.757 7.166 -3.464 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.363 8.254 -4.696 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.733 5.232 -4.649 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.617 6.112 -5.675 1.00 0.00 H new ATOM 0 HE ARG A 30 11.539 5.900 -6.007 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.545 7.540 -6.906 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.200 8.146 -8.431 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.373 6.684 -7.967 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.357 7.664 -9.029 1.00 0.00 H new ATOM 412 N MET A 31 8.470 8.130 -1.419 1.00 0.00 N ATOM 413 CA MET A 31 7.329 7.655 -0.645 1.00 0.00 C ATOM 414 C MET A 31 6.055 7.678 -1.483 1.00 0.00 C ATOM 415 O MET A 31 5.988 8.353 -2.511 1.00 0.00 O ATOM 416 CB MET A 31 7.144 8.513 0.609 1.00 0.00 C ATOM 417 CG MET A 31 8.353 8.511 1.530 1.00 0.00 C ATOM 418 SD MET A 31 7.950 9.041 3.206 1.00 0.00 S ATOM 419 CE MET A 31 8.555 10.727 3.183 1.00 0.00 C ATOM 0 H MET A 31 8.248 8.868 -2.087 1.00 0.00 H new ATOM 0 HA MET A 31 7.528 6.626 -0.347 1.00 0.00 H new ATOM 0 HB2 MET A 31 6.928 9.538 0.309 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.276 8.153 1.161 1.00 0.00 H new ATOM 0 HG2 MET A 31 8.778 7.508 1.563 1.00 0.00 H new ATOM 0 HG3 MET A 31 9.119 9.169 1.119 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.525 11.138 4.192 1.00 0.00 H new ATOM 0 HE2 MET A 31 9.581 10.740 2.816 1.00 0.00 H new ATOM 0 HE3 MET A 31 7.927 11.330 2.527 1.00 0.00 H new ATOM 429 N LEU A 32 5.046 6.937 -1.039 1.00 0.00 N ATOM 430 CA LEU A 32 3.774 6.872 -1.749 1.00 0.00 C ATOM 431 C LEU A 32 2.614 6.702 -0.773 1.00 0.00 C ATOM 432 O LEU A 32 2.680 5.892 0.150 1.00 0.00 O ATOM 433 CB LEU A 32 3.785 5.716 -2.752 1.00 0.00 C ATOM 434 CG LEU A 32 3.460 4.333 -2.186 1.00 0.00 C ATOM 435 CD1 LEU A 32 3.320 3.317 -3.308 1.00 0.00 C ATOM 436 CD2 LEU A 32 4.531 3.896 -1.198 1.00 0.00 C ATOM 0 H LEU A 32 5.084 6.373 -0.190 1.00 0.00 H new ATOM 0 HA LEU A 32 3.638 7.810 -2.287 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.069 5.940 -3.542 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.770 5.674 -3.217 1.00 0.00 H new ATOM 0 HG LEU A 32 2.509 4.392 -1.657 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.089 2.339 -2.886 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.516 3.623 -3.978 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.255 3.260 -3.866 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.283 2.910 -0.805 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.496 3.854 -1.703 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.582 4.611 -0.377 1.00 0.00 H new ATOM 448 N ALA A 33 1.551 7.471 -0.987 1.00 0.00 N ATOM 449 CA ALA A 33 0.374 7.402 -0.129 1.00 0.00 C ATOM 450 C ALA A 33 -0.360 6.077 -0.308 1.00 0.00 C ATOM 451 O ALA A 33 -0.703 5.692 -1.425 1.00 0.00 O ATOM 452 CB ALA A 33 -0.560 8.568 -0.420 1.00 0.00 C ATOM 0 H ALA A 33 1.481 8.148 -1.746 1.00 0.00 H new ATOM 0 HA ALA A 33 0.706 7.466 0.907 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.434 8.504 0.228 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.039 9.507 -0.234 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.877 8.529 -1.462 1.00 0.00 H new ATOM 458 N CYS A 34 -0.596 5.383 0.801 1.00 0.00 N ATOM 459 CA CYS A 34 -1.288 4.101 0.767 1.00 0.00 C ATOM 460 C CYS A 34 -2.743 4.278 0.345 1.00 0.00 C ATOM 461 O CYS A 34 -3.558 4.810 1.100 1.00 0.00 O ATOM 462 CB CYS A 34 -1.221 3.426 2.139 1.00 0.00 C ATOM 463 SG CYS A 34 -2.443 2.095 2.372 1.00 0.00 S ATOM 0 H CYS A 34 -0.318 5.688 1.734 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.791 3.467 0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.221 3.016 2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.370 4.181 2.911 1.00 0.00 H new ATOM 468 N ASP A 35 -3.062 3.830 -0.864 1.00 0.00 N ATOM 469 CA ASP A 35 -4.419 3.938 -1.386 1.00 0.00 C ATOM 470 C ASP A 35 -5.443 3.562 -0.320 1.00 0.00 C ATOM 471 O ASP A 35 -6.495 4.190 -0.207 1.00 0.00 O ATOM 472 CB ASP A 35 -4.589 3.040 -2.613 1.00 0.00 C ATOM 473 CG ASP A 35 -5.693 3.521 -3.534 1.00 0.00 C ATOM 474 OD1 ASP A 35 -6.592 4.244 -3.055 1.00 0.00 O ATOM 475 OD2 ASP A 35 -5.660 3.174 -4.733 1.00 0.00 O ATOM 0 H ASP A 35 -2.399 3.388 -1.501 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.588 4.975 -1.677 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.650 3.002 -3.165 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.808 2.023 -2.288 1.00 0.00 H new ATOM 480 N GLY A 36 -5.128 2.533 0.460 1.00 0.00 N ATOM 481 CA GLY A 36 -6.031 2.090 1.506 1.00 0.00 C ATOM 482 C GLY A 36 -6.446 3.219 2.429 1.00 0.00 C ATOM 483 O GLY A 36 -7.605 3.637 2.429 1.00 0.00 O ATOM 0 H GLY A 36 -4.263 1.998 0.386 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -6.919 1.650 1.053 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.549 1.306 2.090 1.00 0.00 H new ATOM 487 N CYS A 37 -5.500 3.713 3.220 1.00 0.00 N ATOM 488 CA CYS A 37 -5.773 4.799 4.154 1.00 0.00 C ATOM 489 C CYS A 37 -5.238 6.124 3.619 1.00 0.00 C ATOM 490 O CYS A 37 -5.964 7.115 3.547 1.00 0.00 O ATOM 491 CB CYS A 37 -5.146 4.496 5.517 1.00 0.00 C ATOM 492 SG CYS A 37 -3.410 3.951 5.433 1.00 0.00 S ATOM 0 H CYS A 37 -4.537 3.378 3.233 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.854 4.884 4.269 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.205 5.389 6.139 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.735 3.723 6.012 1.00 0.00 H new ATOM 497 N GLY A 38 -3.963 6.134 3.244 1.00 0.00 N ATOM 498 CA GLY A 38 -3.352 7.342 2.720 1.00 0.00 C ATOM 499 C GLY A 38 -2.153 7.785 3.534 1.00 0.00 C ATOM 500 O GLY A 38 -2.127 8.897 4.061 1.00 0.00 O ATOM 0 H GLY A 38 -3.342 5.327 3.294 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.044 7.172 1.688 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.092 8.142 2.704 1.00 0.00 H new ATOM 504 N VAL A 39 -1.155 6.912 3.638 1.00 0.00 N ATOM 505 CA VAL A 39 0.053 7.219 4.394 1.00 0.00 C ATOM 506 C VAL A 39 1.299 7.047 3.532 1.00 0.00 C ATOM 507 O VAL A 39 1.420 6.075 2.786 1.00 0.00 O ATOM 508 CB VAL A 39 0.178 6.324 5.641 1.00 0.00 C ATOM 509 CG1 VAL A 39 1.462 6.633 6.395 1.00 0.00 C ATOM 510 CG2 VAL A 39 -1.034 6.498 6.544 1.00 0.00 C ATOM 0 H VAL A 39 -1.160 5.987 3.208 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.027 8.259 4.709 1.00 0.00 H new ATOM 0 HB VAL A 39 0.217 5.284 5.317 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.532 5.991 7.273 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.318 6.454 5.745 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.457 7.677 6.709 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.930 5.858 7.420 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.105 7.539 6.861 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.937 6.222 5.999 1.00 0.00 H new ATOM 520 N TRP A 40 2.222 7.996 3.641 1.00 0.00 N ATOM 521 CA TRP A 40 3.460 7.949 2.871 1.00 0.00 C ATOM 522 C TRP A 40 4.491 7.057 3.553 1.00 0.00 C ATOM 523 O TRP A 40 4.809 7.245 4.728 1.00 0.00 O ATOM 524 CB TRP A 40 4.026 9.358 2.691 1.00 0.00 C ATOM 525 CG TRP A 40 3.080 10.295 2.001 1.00 0.00 C ATOM 526 CD1 TRP A 40 2.090 11.034 2.582 1.00 0.00 C ATOM 527 CD2 TRP A 40 3.036 10.590 0.601 1.00 0.00 C ATOM 528 NE1 TRP A 40 1.432 11.771 1.627 1.00 0.00 N ATOM 529 CE2 TRP A 40 1.994 11.517 0.404 1.00 0.00 C ATOM 530 CE3 TRP A 40 3.776 10.163 -0.505 1.00 0.00 C ATOM 531 CZ2 TRP A 40 1.675 12.022 -0.854 1.00 0.00 C ATOM 532 CZ3 TRP A 40 3.458 10.665 -1.753 1.00 0.00 C ATOM 533 CH2 TRP A 40 2.415 11.586 -1.919 1.00 0.00 C ATOM 0 H TRP A 40 2.137 8.807 4.254 1.00 0.00 H new ATOM 0 HA TRP A 40 3.234 7.528 1.891 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.282 9.766 3.669 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.951 9.300 2.118 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.858 11.039 3.637 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.652 12.404 1.801 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.582 9.454 -0.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 0.872 12.732 -0.984 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 4.023 10.342 -2.615 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.191 11.959 -2.907 1.00 0.00 H new ATOM 544 N HIS A 41 5.011 6.085 2.809 1.00 0.00 N ATOM 545 CA HIS A 41 6.009 5.164 3.343 1.00 0.00 C ATOM 546 C HIS A 41 7.221 5.082 2.421 1.00 0.00 C ATOM 547 O HIS A 41 7.088 5.131 1.198 1.00 0.00 O ATOM 548 CB HIS A 41 5.401 3.774 3.531 1.00 0.00 C ATOM 549 CG HIS A 41 4.676 3.609 4.832 1.00 0.00 C ATOM 550 ND1 HIS A 41 5.153 2.831 5.866 1.00 0.00 N ATOM 551 CD2 HIS A 41 3.503 4.127 5.264 1.00 0.00 C ATOM 552 CE1 HIS A 41 4.304 2.877 6.876 1.00 0.00 C ATOM 553 NE2 HIS A 41 3.294 3.657 6.537 1.00 0.00 N ATOM 0 H HIS A 41 4.758 5.915 1.836 1.00 0.00 H new ATOM 0 HA HIS A 41 6.337 5.543 4.311 1.00 0.00 H new ATOM 0 HB2 HIS A 41 4.710 3.574 2.712 1.00 0.00 H new ATOM 0 HB3 HIS A 41 6.193 3.028 3.469 1.00 0.00 H new ATOM 0 HD1 HIS A 41 6.025 2.303 5.853 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.852 4.787 4.710 1.00 0.00 H new ATOM 0 HE1 HIS A 41 4.417 2.364 7.820 1.00 0.00 H new ATOM 562 N HIS A 42 8.403 4.956 3.015 1.00 0.00 N ATOM 563 CA HIS A 42 9.640 4.867 2.246 1.00 0.00 C ATOM 564 C HIS A 42 9.639 3.626 1.359 1.00 0.00 C ATOM 565 O HIS A 42 10.105 2.560 1.764 1.00 0.00 O ATOM 566 CB HIS A 42 10.847 4.838 3.184 1.00 0.00 C ATOM 567 CG HIS A 42 10.726 5.776 4.345 1.00 0.00 C ATOM 568 ND1 HIS A 42 10.565 5.346 5.646 1.00 0.00 N ATOM 569 CD2 HIS A 42 10.746 7.128 4.397 1.00 0.00 C ATOM 570 CE1 HIS A 42 10.489 6.394 6.447 1.00 0.00 C ATOM 571 NE2 HIS A 42 10.596 7.488 5.714 1.00 0.00 N ATOM 0 H HIS A 42 8.531 4.913 4.026 1.00 0.00 H new ATOM 0 HA HIS A 42 9.707 5.748 1.608 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.981 3.823 3.560 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.744 5.089 2.617 1.00 0.00 H new ATOM 0 HD2 HIS A 42 10.859 7.799 3.559 1.00 0.00 H new ATOM 0 HE1 HIS A 42 10.361 6.362 7.519 1.00 0.00 H new ATOM 0 HE2 HIS A 42 10.571 8.444 6.068 1.00 0.00 H new ATOM 579 N THR A 43 9.113 3.770 0.147 1.00 0.00 N ATOM 580 CA THR A 43 9.050 2.661 -0.796 1.00 0.00 C ATOM 581 C THR A 43 10.285 1.774 -0.685 1.00 0.00 C ATOM 582 O THR A 43 10.176 0.555 -0.557 1.00 0.00 O ATOM 583 CB THR A 43 8.922 3.164 -2.247 1.00 0.00 C ATOM 584 OG1 THR A 43 10.047 3.983 -2.583 1.00 0.00 O ATOM 585 CG2 THR A 43 7.637 3.956 -2.433 1.00 0.00 C ATOM 0 H THR A 43 8.724 4.645 -0.205 1.00 0.00 H new ATOM 0 HA THR A 43 8.164 2.079 -0.541 1.00 0.00 H new ATOM 0 HB THR A 43 8.895 2.298 -2.908 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.525 3.587 -3.341 1.00 0.00 H new ATOM 0 HG21 THR A 43 7.568 4.301 -3.465 1.00 0.00 H new ATOM 0 HG22 THR A 43 6.781 3.320 -2.205 1.00 0.00 H new ATOM 0 HG23 THR A 43 7.639 4.815 -1.763 1.00 0.00 H new ATOM 593 N ARG A 44 11.460 2.394 -0.734 1.00 0.00 N ATOM 594 CA ARG A 44 12.716 1.660 -0.639 1.00 0.00 C ATOM 595 C ARG A 44 12.673 0.656 0.509 1.00 0.00 C ATOM 596 O ARG A 44 13.109 -0.487 0.365 1.00 0.00 O ATOM 597 CB ARG A 44 13.883 2.628 -0.441 1.00 0.00 C ATOM 598 CG ARG A 44 14.124 3.543 -1.631 1.00 0.00 C ATOM 599 CD ARG A 44 14.944 2.851 -2.709 1.00 0.00 C ATOM 600 NE ARG A 44 16.378 3.064 -2.528 1.00 0.00 N ATOM 601 CZ ARG A 44 17.310 2.266 -3.037 1.00 0.00 C ATOM 602 NH1 ARG A 44 16.961 1.208 -3.755 1.00 0.00 N ATOM 603 NH2 ARG A 44 18.594 2.527 -2.829 1.00 0.00 N ATOM 0 H ARG A 44 11.568 3.403 -0.839 1.00 0.00 H new ATOM 0 HA ARG A 44 12.860 1.114 -1.571 1.00 0.00 H new ATOM 0 HB2 ARG A 44 13.693 3.237 0.442 1.00 0.00 H new ATOM 0 HB3 ARG A 44 14.789 2.056 -0.244 1.00 0.00 H new ATOM 0 HG2 ARG A 44 13.168 3.860 -2.047 1.00 0.00 H new ATOM 0 HG3 ARG A 44 14.642 4.443 -1.300 1.00 0.00 H new ATOM 0 HD2 ARG A 44 14.732 1.782 -2.695 1.00 0.00 H new ATOM 0 HD3 ARG A 44 14.643 3.223 -3.688 1.00 0.00 H new ATOM 0 HE ARG A 44 16.680 3.870 -1.981 1.00 0.00 H new ATOM 0 HH11 ARG A 44 15.975 1.005 -3.918 1.00 0.00 H new ATOM 0 HH12 ARG A 44 17.679 0.597 -4.145 1.00 0.00 H new ATOM 0 HH21 ARG A 44 18.866 3.341 -2.278 1.00 0.00 H new ATOM 0 HH22 ARG A 44 19.309 1.914 -3.220 1.00 0.00 H new ATOM 617 N CYS A 45 12.146 1.091 1.649 1.00 0.00 N ATOM 618 CA CYS A 45 12.047 0.232 2.822 1.00 0.00 C ATOM 619 C CYS A 45 10.859 -0.718 2.703 1.00 0.00 C ATOM 620 O CYS A 45 10.914 -1.858 3.166 1.00 0.00 O ATOM 621 CB CYS A 45 11.912 1.078 4.090 1.00 0.00 C ATOM 622 SG CYS A 45 10.196 1.533 4.500 1.00 0.00 S ATOM 0 H CYS A 45 11.781 2.034 1.785 1.00 0.00 H new ATOM 0 HA CYS A 45 12.959 -0.361 2.884 1.00 0.00 H new ATOM 0 HB2 CYS A 45 12.341 0.529 4.928 1.00 0.00 H new ATOM 0 HB3 CYS A 45 12.500 1.988 3.971 1.00 0.00 H new ATOM 627 N ILE A 46 9.788 -0.241 2.079 1.00 0.00 N ATOM 628 CA ILE A 46 8.587 -1.048 1.897 1.00 0.00 C ATOM 629 C ILE A 46 8.911 -2.366 1.203 1.00 0.00 C ATOM 630 O ILE A 46 8.596 -3.441 1.711 1.00 0.00 O ATOM 631 CB ILE A 46 7.523 -0.296 1.076 1.00 0.00 C ATOM 632 CG1 ILE A 46 7.210 1.056 1.721 1.00 0.00 C ATOM 633 CG2 ILE A 46 6.259 -1.135 0.953 1.00 0.00 C ATOM 634 CD1 ILE A 46 6.081 1.802 1.045 1.00 0.00 C ATOM 0 H ILE A 46 9.727 0.700 1.691 1.00 0.00 H new ATOM 0 HA ILE A 46 8.190 -1.252 2.891 1.00 0.00 H new ATOM 0 HB ILE A 46 7.917 -0.117 0.076 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.954 0.899 2.769 1.00 0.00 H new ATOM 0 HG13 ILE A 46 8.107 1.675 1.701 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.516 -0.590 0.370 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.494 -2.075 0.454 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.861 -1.341 1.947 1.00 0.00 H new ATOM 0 HD11 ILE A 46 5.915 2.751 1.555 1.00 0.00 H new ATOM 0 HD12 ILE A 46 6.342 1.991 0.004 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.172 1.203 1.088 1.00 0.00 H new ATOM 646 N GLY A 47 9.544 -2.275 0.037 1.00 0.00 N ATOM 647 CA GLY A 47 9.902 -3.468 -0.708 1.00 0.00 C ATOM 648 C GLY A 47 9.851 -3.253 -2.207 1.00 0.00 C ATOM 649 O GLY A 47 9.388 -4.119 -2.950 1.00 0.00 O ATOM 0 H GLY A 47 9.815 -1.397 -0.405 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.906 -3.783 -0.423 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.225 -4.278 -0.437 1.00 0.00 H new ATOM 653 N ILE A 48 10.326 -2.095 -2.653 1.00 0.00 N ATOM 654 CA ILE A 48 10.333 -1.768 -4.074 1.00 0.00 C ATOM 655 C ILE A 48 11.676 -1.185 -4.498 1.00 0.00 C ATOM 656 O ILE A 48 12.157 -0.217 -3.911 1.00 0.00 O ATOM 657 CB ILE A 48 9.217 -0.767 -4.426 1.00 0.00 C ATOM 658 CG1 ILE A 48 7.848 -1.349 -4.069 1.00 0.00 C ATOM 659 CG2 ILE A 48 9.276 -0.406 -5.903 1.00 0.00 C ATOM 660 CD1 ILE A 48 6.692 -0.605 -4.700 1.00 0.00 C ATOM 0 H ILE A 48 10.711 -1.367 -2.051 1.00 0.00 H new ATOM 0 HA ILE A 48 10.158 -2.699 -4.613 1.00 0.00 H new ATOM 0 HB ILE A 48 9.368 0.142 -3.843 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.813 -2.392 -4.383 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.729 -1.338 -2.986 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.481 0.302 -6.136 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.242 0.045 -6.129 1.00 0.00 H new ATOM 0 HG23 ILE A 48 9.147 -1.307 -6.503 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.753 -1.073 -4.404 1.00 0.00 H new ATOM 0 HD12 ILE A 48 6.702 0.433 -4.367 1.00 0.00 H new ATOM 0 HD13 ILE A 48 6.787 -0.638 -5.785 1.00 0.00 H new ATOM 672 N ASN A 49 12.276 -1.781 -5.524 1.00 0.00 N ATOM 673 CA ASN A 49 13.564 -1.320 -6.028 1.00 0.00 C ATOM 674 C ASN A 49 13.378 -0.348 -7.190 1.00 0.00 C ATOM 675 O ASN A 49 12.566 -0.582 -8.084 1.00 0.00 O ATOM 676 CB ASN A 49 14.416 -2.510 -6.476 1.00 0.00 C ATOM 677 CG ASN A 49 15.883 -2.152 -6.613 1.00 0.00 C ATOM 678 OD1 ASN A 49 16.243 -1.229 -7.344 1.00 0.00 O ATOM 679 ND2 ASN A 49 16.738 -2.883 -5.907 1.00 0.00 N ATOM 0 H ASN A 49 11.891 -2.584 -6.022 1.00 0.00 H new ATOM 0 HA ASN A 49 14.076 -0.798 -5.219 1.00 0.00 H new ATOM 0 HB2 ASN A 49 14.309 -3.322 -5.756 1.00 0.00 H new ATOM 0 HB3 ASN A 49 14.044 -2.880 -7.432 1.00 0.00 H new ATOM 0 HD21 ASN A 49 17.738 -2.689 -5.958 1.00 0.00 H new ATOM 0 HD22 ASN A 49 16.395 -3.639 -5.314 1.00 0.00 H new ATOM 686 N ASN A 50 14.136 0.743 -7.169 1.00 0.00 N ATOM 687 CA ASN A 50 14.054 1.751 -8.220 1.00 0.00 C ATOM 688 C ASN A 50 13.807 1.102 -9.578 1.00 0.00 C ATOM 689 O ASN A 50 13.037 1.613 -10.391 1.00 0.00 O ATOM 690 CB ASN A 50 15.341 2.578 -8.264 1.00 0.00 C ATOM 691 CG ASN A 50 15.184 3.849 -9.076 1.00 0.00 C ATOM 692 OD1 ASN A 50 15.858 4.039 -10.088 1.00 0.00 O ATOM 693 ND2 ASN A 50 14.292 4.727 -8.633 1.00 0.00 N ATOM 0 H ASN A 50 14.814 0.952 -6.436 1.00 0.00 H new ATOM 0 HA ASN A 50 13.215 2.409 -7.993 1.00 0.00 H new ATOM 0 HB2 ASN A 50 15.640 2.834 -7.248 1.00 0.00 H new ATOM 0 HB3 ASN A 50 16.143 1.975 -8.690 1.00 0.00 H new ATOM 0 HD21 ASN A 50 14.143 5.601 -9.137 1.00 0.00 H new ATOM 0 HD22 ASN A 50 13.755 4.527 -7.789 1.00 0.00 H new ATOM 700 N ALA A 51 14.465 -0.028 -9.816 1.00 0.00 N ATOM 701 CA ALA A 51 14.315 -0.749 -11.074 1.00 0.00 C ATOM 702 C ALA A 51 12.844 -0.906 -11.444 1.00 0.00 C ATOM 703 O ALA A 51 12.435 -0.574 -12.557 1.00 0.00 O ATOM 704 CB ALA A 51 14.988 -2.111 -10.986 1.00 0.00 C ATOM 0 H ALA A 51 15.107 -0.464 -9.154 1.00 0.00 H new ATOM 0 HA ALA A 51 14.800 -0.167 -11.858 1.00 0.00 H new ATOM 0 HB1 ALA A 51 14.868 -2.638 -11.933 1.00 0.00 H new ATOM 0 HB2 ALA A 51 16.049 -1.979 -10.776 1.00 0.00 H new ATOM 0 HB3 ALA A 51 14.529 -2.692 -10.186 1.00 0.00 H new ATOM 710 N ASP A 52 12.054 -1.416 -10.506 1.00 0.00 N ATOM 711 CA ASP A 52 10.628 -1.617 -10.734 1.00 0.00 C ATOM 712 C ASP A 52 9.873 -0.294 -10.655 1.00 0.00 C ATOM 713 O ASP A 52 10.428 0.726 -10.248 1.00 0.00 O ATOM 714 CB ASP A 52 10.060 -2.603 -9.711 1.00 0.00 C ATOM 715 CG ASP A 52 8.633 -3.006 -10.025 1.00 0.00 C ATOM 716 OD1 ASP A 52 8.370 -3.408 -11.178 1.00 0.00 O ATOM 717 OD2 ASP A 52 7.778 -2.918 -9.119 1.00 0.00 O ATOM 0 H ASP A 52 12.377 -1.698 -9.580 1.00 0.00 H new ATOM 0 HA ASP A 52 10.500 -2.029 -11.735 1.00 0.00 H new ATOM 0 HB2 ASP A 52 10.688 -3.494 -9.682 1.00 0.00 H new ATOM 0 HB3 ASP A 52 10.098 -2.154 -8.718 1.00 0.00 H new ATOM 722 N ALA A 53 8.604 -0.318 -11.050 1.00 0.00 N ATOM 723 CA ALA A 53 7.773 0.879 -11.024 1.00 0.00 C ATOM 724 C ALA A 53 6.855 0.883 -9.806 1.00 0.00 C ATOM 725 O ALA A 53 6.843 -0.066 -9.021 1.00 0.00 O ATOM 726 CB ALA A 53 6.956 0.982 -12.303 1.00 0.00 C ATOM 0 H ALA A 53 8.129 -1.154 -11.392 1.00 0.00 H new ATOM 0 HA ALA A 53 8.430 1.746 -10.955 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.340 1.881 -12.270 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.627 1.034 -13.160 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.315 0.106 -12.397 1.00 0.00 H new ATOM 732 N LEU A 54 6.088 1.957 -9.653 1.00 0.00 N ATOM 733 CA LEU A 54 5.166 2.085 -8.529 1.00 0.00 C ATOM 734 C LEU A 54 3.846 1.381 -8.824 1.00 0.00 C ATOM 735 O LEU A 54 3.249 1.549 -9.888 1.00 0.00 O ATOM 736 CB LEU A 54 4.912 3.561 -8.219 1.00 0.00 C ATOM 737 CG LEU A 54 6.114 4.358 -7.711 1.00 0.00 C ATOM 738 CD1 LEU A 54 5.801 5.846 -7.697 1.00 0.00 C ATOM 739 CD2 LEU A 54 6.520 3.883 -6.324 1.00 0.00 C ATOM 0 H LEU A 54 6.086 2.752 -10.293 1.00 0.00 H new ATOM 0 HA LEU A 54 5.623 1.611 -7.660 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.539 4.042 -9.123 1.00 0.00 H new ATOM 0 HB3 LEU A 54 4.119 3.624 -7.474 1.00 0.00 H new ATOM 0 HG LEU A 54 6.950 4.191 -8.390 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.668 6.397 -7.333 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.559 6.177 -8.707 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.951 6.033 -7.041 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.377 4.461 -5.978 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.687 4.020 -5.634 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.787 2.827 -6.365 1.00 0.00 H new ATOM 751 N PRO A 55 3.377 0.574 -7.861 1.00 0.00 N ATOM 752 CA PRO A 55 2.121 -0.170 -7.993 1.00 0.00 C ATOM 753 C PRO A 55 0.900 0.743 -7.959 1.00 0.00 C ATOM 754 O PRO A 55 0.748 1.557 -7.048 1.00 0.00 O ATOM 755 CB PRO A 55 2.129 -1.099 -6.776 1.00 0.00 C ATOM 756 CG PRO A 55 2.989 -0.405 -5.776 1.00 0.00 C ATOM 757 CD PRO A 55 4.037 0.326 -6.568 1.00 0.00 C ATOM 0 HA PRO A 55 2.056 -0.695 -8.946 1.00 0.00 H new ATOM 0 HB2 PRO A 55 1.121 -1.256 -6.391 1.00 0.00 H new ATOM 0 HB3 PRO A 55 2.530 -2.080 -7.030 1.00 0.00 H new ATOM 0 HG2 PRO A 55 2.403 0.287 -5.171 1.00 0.00 H new ATOM 0 HG3 PRO A 55 3.445 -1.119 -5.091 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.331 1.256 -6.082 1.00 0.00 H new ATOM 0 HD3 PRO A 55 4.941 -0.272 -6.686 1.00 0.00 H new ATOM 765 N SER A 56 0.033 0.601 -8.956 1.00 0.00 N ATOM 766 CA SER A 56 -1.173 1.416 -9.041 1.00 0.00 C ATOM 767 C SER A 56 -1.786 1.626 -7.660 1.00 0.00 C ATOM 768 O SER A 56 -2.240 2.721 -7.328 1.00 0.00 O ATOM 769 CB SER A 56 -2.195 0.756 -9.969 1.00 0.00 C ATOM 770 OG SER A 56 -1.905 1.035 -11.328 1.00 0.00 O ATOM 0 H SER A 56 0.143 -0.070 -9.716 1.00 0.00 H new ATOM 0 HA SER A 56 -0.896 2.388 -9.448 1.00 0.00 H new ATOM 0 HB2 SER A 56 -2.194 -0.322 -9.808 1.00 0.00 H new ATOM 0 HB3 SER A 56 -3.196 1.114 -9.726 1.00 0.00 H new ATOM 0 HG SER A 56 -2.571 0.601 -11.901 1.00 0.00 H new ATOM 776 N LYS A 57 -1.795 0.568 -6.856 1.00 0.00 N ATOM 777 CA LYS A 57 -2.349 0.634 -5.509 1.00 0.00 C ATOM 778 C LYS A 57 -1.457 -0.106 -4.517 1.00 0.00 C ATOM 779 O LYS A 57 -0.930 -1.176 -4.820 1.00 0.00 O ATOM 780 CB LYS A 57 -3.759 0.038 -5.486 1.00 0.00 C ATOM 781 CG LYS A 57 -3.806 -1.428 -5.879 1.00 0.00 C ATOM 782 CD LYS A 57 -5.222 -1.976 -5.820 1.00 0.00 C ATOM 783 CE LYS A 57 -5.238 -3.493 -5.927 1.00 0.00 C ATOM 784 NZ LYS A 57 -6.529 -4.069 -5.458 1.00 0.00 N ATOM 0 H LYS A 57 -1.424 -0.346 -7.114 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.399 1.682 -5.214 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.176 0.151 -4.485 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.396 0.607 -6.163 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.410 -1.548 -6.887 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.164 -2.005 -5.214 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.692 -1.671 -4.885 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.813 -1.547 -6.629 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.065 -3.786 -6.963 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.420 -3.907 -5.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.500 -5.105 -5.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -6.683 -3.811 -4.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.307 -3.694 -6.037 1.00 0.00 H new ATOM 798 N PHE A 58 -1.295 0.471 -3.331 1.00 0.00 N ATOM 799 CA PHE A 58 -0.467 -0.134 -2.294 1.00 0.00 C ATOM 800 C PHE A 58 -1.135 -0.015 -0.927 1.00 0.00 C ATOM 801 O PHE A 58 -1.455 1.084 -0.473 1.00 0.00 O ATOM 802 CB PHE A 58 0.911 0.530 -2.260 1.00 0.00 C ATOM 803 CG PHE A 58 1.670 0.270 -0.990 1.00 0.00 C ATOM 804 CD1 PHE A 58 2.508 -0.828 -0.880 1.00 0.00 C ATOM 805 CD2 PHE A 58 1.546 1.125 0.094 1.00 0.00 C ATOM 806 CE1 PHE A 58 3.207 -1.070 0.287 1.00 0.00 C ATOM 807 CE2 PHE A 58 2.243 0.888 1.264 1.00 0.00 C ATOM 808 CZ PHE A 58 3.075 -0.210 1.360 1.00 0.00 C ATOM 0 H PHE A 58 -1.726 1.356 -3.064 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.347 -1.191 -2.530 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.499 0.172 -3.105 1.00 0.00 H new ATOM 0 HB3 PHE A 58 0.791 1.606 -2.388 1.00 0.00 H new ATOM 0 HD1 PHE A 58 2.616 -1.503 -1.716 1.00 0.00 H new ATOM 0 HD2 PHE A 58 0.898 1.986 0.024 1.00 0.00 H new ATOM 0 HE1 PHE A 58 3.856 -1.930 0.360 1.00 0.00 H new ATOM 0 HE2 PHE A 58 2.137 1.561 2.102 1.00 0.00 H new ATOM 0 HZ PHE A 58 3.622 -0.396 2.273 1.00 0.00 H new ATOM 818 N LEU A 59 -1.344 -1.154 -0.276 1.00 0.00 N ATOM 819 CA LEU A 59 -1.974 -1.180 1.039 1.00 0.00 C ATOM 820 C LEU A 59 -0.937 -1.399 2.136 1.00 0.00 C ATOM 821 O LEU A 59 0.061 -2.091 1.933 1.00 0.00 O ATOM 822 CB LEU A 59 -3.034 -2.281 1.097 1.00 0.00 C ATOM 823 CG LEU A 59 -4.316 -2.021 0.304 1.00 0.00 C ATOM 824 CD1 LEU A 59 -5.153 -3.287 0.214 1.00 0.00 C ATOM 825 CD2 LEU A 59 -5.116 -0.894 0.939 1.00 0.00 C ATOM 0 H LEU A 59 -1.086 -2.072 -0.638 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.452 -0.214 1.204 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -2.588 -3.207 0.734 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -3.303 -2.444 2.141 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.041 -1.719 -0.707 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -6.061 -3.083 -0.353 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -4.580 -4.067 -0.286 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -5.419 -3.619 1.217 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -6.025 -0.723 0.362 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -5.381 -1.167 1.961 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.516 0.016 0.950 1.00 0.00 H new ATOM 837 N CYS A 60 -1.180 -0.806 3.300 1.00 0.00 N ATOM 838 CA CYS A 60 -0.269 -0.937 4.431 1.00 0.00 C ATOM 839 C CYS A 60 -0.737 -2.035 5.382 1.00 0.00 C ATOM 840 O CYS A 60 -1.869 -2.509 5.291 1.00 0.00 O ATOM 841 CB CYS A 60 -0.162 0.392 5.182 1.00 0.00 C ATOM 842 SG CYS A 60 -1.669 0.855 6.094 1.00 0.00 S ATOM 0 H CYS A 60 -2.001 -0.230 3.485 1.00 0.00 H new ATOM 0 HA CYS A 60 0.713 -1.209 4.045 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.671 0.335 5.883 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.075 1.182 4.469 1.00 0.00 H new ATOM 847 N PHE A 61 0.144 -2.434 6.294 1.00 0.00 N ATOM 848 CA PHE A 61 -0.178 -3.477 7.261 1.00 0.00 C ATOM 849 C PHE A 61 -1.521 -3.202 7.931 1.00 0.00 C ATOM 850 O PHE A 61 -2.420 -4.043 7.913 1.00 0.00 O ATOM 851 CB PHE A 61 0.922 -3.576 8.320 1.00 0.00 C ATOM 852 CG PHE A 61 2.174 -4.242 7.823 1.00 0.00 C ATOM 853 CD1 PHE A 61 3.137 -3.515 7.141 1.00 0.00 C ATOM 854 CD2 PHE A 61 2.387 -5.594 8.038 1.00 0.00 C ATOM 855 CE1 PHE A 61 4.290 -4.125 6.683 1.00 0.00 C ATOM 856 CE2 PHE A 61 3.539 -6.208 7.583 1.00 0.00 C ATOM 857 CZ PHE A 61 4.490 -5.473 6.904 1.00 0.00 C ATOM 0 H PHE A 61 1.085 -2.051 6.383 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.246 -4.425 6.727 1.00 0.00 H new ATOM 0 HB2 PHE A 61 1.168 -2.574 8.672 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.541 -4.130 9.178 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.985 -2.460 6.965 1.00 0.00 H new ATOM 0 HD2 PHE A 61 1.645 -6.174 8.567 1.00 0.00 H new ATOM 0 HE1 PHE A 61 5.033 -3.548 6.153 1.00 0.00 H new ATOM 0 HE2 PHE A 61 3.695 -7.262 7.759 1.00 0.00 H new ATOM 0 HZ PHE A 61 5.389 -5.952 6.546 1.00 0.00 H new ATOM 867 N ARG A 62 -1.649 -2.019 8.523 1.00 0.00 N ATOM 868 CA ARG A 62 -2.880 -1.633 9.201 1.00 0.00 C ATOM 869 C ARG A 62 -4.099 -1.960 8.343 1.00 0.00 C ATOM 870 O ARG A 62 -5.066 -2.555 8.819 1.00 0.00 O ATOM 871 CB ARG A 62 -2.861 -0.138 9.528 1.00 0.00 C ATOM 872 CG ARG A 62 -2.213 0.184 10.865 1.00 0.00 C ATOM 873 CD ARG A 62 -3.150 -0.114 12.024 1.00 0.00 C ATOM 874 NE ARG A 62 -2.698 0.506 13.267 1.00 0.00 N ATOM 875 CZ ARG A 62 -3.497 0.753 14.299 1.00 0.00 C ATOM 876 NH1 ARG A 62 -4.783 0.433 14.237 1.00 0.00 N ATOM 877 NH2 ARG A 62 -3.012 1.320 15.395 1.00 0.00 N ATOM 0 H ARG A 62 -0.915 -1.311 8.547 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.947 -2.201 10.129 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -2.328 0.391 8.738 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -3.884 0.238 9.529 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -1.298 -0.398 10.977 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.927 1.236 10.888 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.150 0.245 11.783 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.223 -1.193 12.163 1.00 0.00 H new ATOM 0 HE ARG A 62 -1.714 0.764 13.347 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.160 -0.004 13.396 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -5.395 0.624 15.031 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -2.024 1.567 15.447 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -3.627 1.509 16.186 1.00 0.00 H new ATOM 891 N CYS A 63 -4.046 -1.568 7.074 1.00 0.00 N ATOM 892 CA CYS A 63 -5.144 -1.818 6.149 1.00 0.00 C ATOM 893 C CYS A 63 -5.465 -3.308 6.075 1.00 0.00 C ATOM 894 O CYS A 63 -6.628 -3.707 6.139 1.00 0.00 O ATOM 895 CB CYS A 63 -4.795 -1.291 4.755 1.00 0.00 C ATOM 896 SG CYS A 63 -5.126 0.486 4.528 1.00 0.00 S ATOM 0 H CYS A 63 -3.253 -1.075 6.663 1.00 0.00 H new ATOM 0 HA CYS A 63 -6.024 -1.292 6.519 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -3.740 -1.481 4.560 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -5.362 -1.853 4.013 1.00 0.00 H new ATOM 901 N ILE A 64 -4.426 -4.125 5.941 1.00 0.00 N ATOM 902 CA ILE A 64 -4.596 -5.571 5.861 1.00 0.00 C ATOM 903 C ILE A 64 -5.730 -6.041 6.766 1.00 0.00 C ATOM 904 O ILE A 64 -6.387 -7.042 6.483 1.00 0.00 O ATOM 905 CB ILE A 64 -3.303 -6.313 6.248 1.00 0.00 C ATOM 906 CG1 ILE A 64 -2.146 -5.867 5.352 1.00 0.00 C ATOM 907 CG2 ILE A 64 -3.507 -7.817 6.150 1.00 0.00 C ATOM 908 CD1 ILE A 64 -2.402 -6.089 3.878 1.00 0.00 C ATOM 0 H ILE A 64 -3.457 -3.811 5.886 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.841 -5.803 4.825 1.00 0.00 H new ATOM 0 HB ILE A 64 -3.054 -6.066 7.280 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -1.952 -4.808 5.523 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -1.244 -6.407 5.641 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.585 -8.328 6.426 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -4.307 -8.121 6.826 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -3.776 -8.082 5.127 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -1.540 -5.750 3.304 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -2.566 -7.151 3.693 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -3.285 -5.527 3.573 1.00 0.00 H new ATOM 920 N GLU A 65 -5.953 -5.311 7.854 1.00 0.00 N ATOM 921 CA GLU A 65 -7.008 -5.655 8.800 1.00 0.00 C ATOM 922 C GLU A 65 -8.288 -4.883 8.492 1.00 0.00 C ATOM 923 O GLU A 65 -9.378 -5.454 8.459 1.00 0.00 O ATOM 924 CB GLU A 65 -6.555 -5.361 10.232 1.00 0.00 C ATOM 925 CG GLU A 65 -5.577 -6.385 10.783 1.00 0.00 C ATOM 926 CD GLU A 65 -4.197 -6.265 10.165 1.00 0.00 C ATOM 927 OE1 GLU A 65 -3.633 -5.152 10.185 1.00 0.00 O ATOM 928 OE2 GLU A 65 -3.682 -7.286 9.663 1.00 0.00 O ATOM 0 H GLU A 65 -5.418 -4.479 8.102 1.00 0.00 H new ATOM 0 HA GLU A 65 -7.214 -6.721 8.703 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -6.091 -4.375 10.262 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -7.430 -5.322 10.880 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -5.499 -6.263 11.863 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -5.966 -7.387 10.603 1.00 0.00 H new ATOM 935 N LEU A 66 -8.146 -3.581 8.267 1.00 0.00 N ATOM 936 CA LEU A 66 -9.290 -2.729 7.961 1.00 0.00 C ATOM 937 C LEU A 66 -10.070 -3.271 6.767 1.00 0.00 C ATOM 938 O LEU A 66 -11.298 -3.337 6.793 1.00 0.00 O ATOM 939 CB LEU A 66 -8.825 -1.300 7.675 1.00 0.00 C ATOM 940 CG LEU A 66 -8.242 -0.533 8.862 1.00 0.00 C ATOM 941 CD1 LEU A 66 -7.350 0.600 8.380 1.00 0.00 C ATOM 942 CD2 LEU A 66 -9.356 0.003 9.749 1.00 0.00 C ATOM 0 H LEU A 66 -7.251 -3.093 8.291 1.00 0.00 H new ATOM 0 HA LEU A 66 -9.949 -2.723 8.829 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.073 -1.335 6.886 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -9.671 -0.735 7.284 1.00 0.00 H new ATOM 0 HG LEU A 66 -7.634 -1.220 9.451 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -6.944 1.134 9.239 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -6.532 0.192 7.787 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -7.934 1.287 7.768 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -8.923 0.546 10.589 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -9.990 0.675 9.171 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -9.954 -0.828 10.124 1.00 0.00 H new ATOM 954 N SER A 67 -9.346 -3.660 5.722 1.00 0.00 N ATOM 955 CA SER A 67 -9.969 -4.196 4.517 1.00 0.00 C ATOM 956 C SER A 67 -10.833 -5.409 4.846 1.00 0.00 C ATOM 957 O SER A 67 -10.334 -6.433 5.312 1.00 0.00 O ATOM 958 CB SER A 67 -8.901 -4.579 3.492 1.00 0.00 C ATOM 959 OG SER A 67 -8.294 -5.816 3.825 1.00 0.00 O ATOM 0 H SER A 67 -8.328 -3.614 5.686 1.00 0.00 H new ATOM 0 HA SER A 67 -10.608 -3.421 4.093 1.00 0.00 H new ATOM 0 HB2 SER A 67 -9.351 -4.646 2.501 1.00 0.00 H new ATOM 0 HB3 SER A 67 -8.141 -3.799 3.445 1.00 0.00 H new ATOM 0 HG SER A 67 -8.696 -6.167 4.647 1.00 0.00 H new ATOM 965 N GLY A 68 -12.134 -5.286 4.600 1.00 0.00 N ATOM 966 CA GLY A 68 -13.048 -6.380 4.876 1.00 0.00 C ATOM 967 C GLY A 68 -12.736 -7.616 4.057 1.00 0.00 C ATOM 968 O GLY A 68 -12.722 -7.584 2.826 1.00 0.00 O ATOM 0 H GLY A 68 -12.571 -4.449 4.215 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -13.002 -6.629 5.936 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -14.068 -6.058 4.668 1.00 0.00 H new ATOM 972 N PRO A 69 -12.478 -8.738 4.746 1.00 0.00 N ATOM 973 CA PRO A 69 -12.159 -10.011 4.094 1.00 0.00 C ATOM 974 C PRO A 69 -13.363 -10.613 3.376 1.00 0.00 C ATOM 975 O PRO A 69 -14.366 -10.952 4.004 1.00 0.00 O ATOM 976 CB PRO A 69 -11.728 -10.907 5.258 1.00 0.00 C ATOM 977 CG PRO A 69 -12.409 -10.332 6.451 1.00 0.00 C ATOM 978 CD PRO A 69 -12.478 -8.849 6.214 1.00 0.00 C ATOM 0 HA PRO A 69 -11.398 -9.894 3.323 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -12.027 -11.942 5.092 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -10.645 -10.903 5.380 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -13.406 -10.755 6.572 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -11.855 -10.556 7.362 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -13.377 -8.414 6.650 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -11.627 -8.331 6.656 1.00 0.00 H new ATOM 986 N SER A 70 -13.256 -10.743 2.058 1.00 0.00 N ATOM 987 CA SER A 70 -14.338 -11.300 1.255 1.00 0.00 C ATOM 988 C SER A 70 -14.581 -12.763 1.612 1.00 0.00 C ATOM 989 O SER A 70 -15.695 -13.150 1.966 1.00 0.00 O ATOM 990 CB SER A 70 -14.012 -11.175 -0.235 1.00 0.00 C ATOM 991 OG SER A 70 -15.009 -11.794 -1.029 1.00 0.00 O ATOM 0 H SER A 70 -12.431 -10.470 1.523 1.00 0.00 H new ATOM 0 HA SER A 70 -15.245 -10.735 1.470 1.00 0.00 H new ATOM 0 HB2 SER A 70 -13.929 -10.122 -0.505 1.00 0.00 H new ATOM 0 HB3 SER A 70 -13.044 -11.633 -0.438 1.00 0.00 H new ATOM 0 HG SER A 70 -14.778 -11.699 -1.977 1.00 0.00 H new ATOM 997 N SER A 71 -13.531 -13.572 1.518 1.00 0.00 N ATOM 998 CA SER A 71 -13.630 -14.994 1.827 1.00 0.00 C ATOM 999 C SER A 71 -14.262 -15.208 3.199 1.00 0.00 C ATOM 1000 O SER A 71 -15.282 -15.883 3.327 1.00 0.00 O ATOM 1001 CB SER A 71 -12.246 -15.645 1.783 1.00 0.00 C ATOM 1002 OG SER A 71 -12.347 -17.044 1.582 1.00 0.00 O ATOM 0 H SER A 71 -12.601 -13.267 1.230 1.00 0.00 H new ATOM 0 HA SER A 71 -14.267 -15.461 1.076 1.00 0.00 H new ATOM 0 HB2 SER A 71 -11.657 -15.201 0.981 1.00 0.00 H new ATOM 0 HB3 SER A 71 -11.717 -15.446 2.715 1.00 0.00 H new ATOM 0 HG SER A 71 -11.449 -17.436 1.556 1.00 0.00 H new ATOM 1008 N GLY A 72 -13.646 -14.628 4.225 1.00 0.00 N ATOM 1009 CA GLY A 72 -14.161 -14.766 5.575 1.00 0.00 C ATOM 1010 C GLY A 72 -15.442 -13.985 5.790 1.00 0.00 C ATOM 1011 O GLY A 72 -16.294 -13.977 4.903 1.00 0.00 O ATOM 0 H GLY A 72 -12.799 -14.065 4.145 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -14.342 -15.820 5.785 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -13.407 -14.424 6.285 1.00 0.00 H new TER 1015 GLY A 72 HETATM 1016 ZN ZN A 201 10.249 3.117 6.262 1.00 0.00 ZN HETATM 1017 ZN ZN A 401 -3.158 1.802 4.571 1.00 0.00 ZN