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+ -111:sc= 0.0124 (180deg=0) USER MOD Single : A 2 SER OG : rot 14:sc= 0.743 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0.0696 K(o=0.07,f=-3.9!) USER MOD Single : A 16 LYS NZ :NH3+ -129:sc= -0.213 (180deg=-1.52!) USER MOD Single : A 20 LYS NZ :NH3+ -165:sc=-0.00958 (180deg=-0.238) USER MOD Single : A 23 THR OG1 : rot 80:sc= 1.4 USER MOD Single : A 24 LYS NZ :NH3+ 139:sc= 0.564 (180deg=-0.337) USER MOD Single : A 31 MET CE :methyl 154:sc= -0.408 (180deg=-0.561) USER MOD Single : A 41 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.0718 USER MOD Single : A 49 ASN : amide:sc= -0.0742 X(o=-0.074,f=-0.36) USER MOD Single : A 50 ASN : amide:sc= -0.82 K(o=-0.82,f=-5!) 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 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc=0.000155 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.194 12.323 41.556 1.00 0.00 N ATOM 2 CA GLY A 1 -1.681 12.367 40.190 1.00 0.00 C ATOM 3 C GLY A 1 -0.991 13.433 39.363 1.00 0.00 C ATOM 4 O GLY A 1 -0.655 14.502 39.872 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.660 11.443 41.706 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.573 13.139 41.730 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.000 12.355 42.213 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.530 11.394 39.722 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.755 12.555 40.196 1.00 0.00 H new ATOM 8 N SER A 2 -0.779 13.142 38.083 1.00 0.00 N ATOM 9 CA SER A 2 -0.119 14.083 37.185 1.00 0.00 C ATOM 10 C SER A 2 -0.467 13.779 35.730 1.00 0.00 C ATOM 11 O SER A 2 -1.110 12.773 35.431 1.00 0.00 O ATOM 12 CB SER A 2 1.397 14.030 37.380 1.00 0.00 C ATOM 13 OG SER A 2 1.777 14.663 38.590 1.00 0.00 O ATOM 0 H SER A 2 -1.054 12.263 37.645 1.00 0.00 H new ATOM 0 HA SER A 2 -0.473 15.086 37.424 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.730 12.992 37.389 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.892 14.517 36.540 1.00 0.00 H new ATOM 0 HG SER A 2 0.985 14.801 39.150 1.00 0.00 H new ATOM 19 N SER A 3 -0.036 14.657 34.830 1.00 0.00 N ATOM 20 CA SER A 3 -0.304 14.486 33.407 1.00 0.00 C ATOM 21 C SER A 3 0.675 15.302 32.568 1.00 0.00 C ATOM 22 O SER A 3 0.718 16.528 32.663 1.00 0.00 O ATOM 23 CB SER A 3 -1.740 14.901 33.083 1.00 0.00 C ATOM 24 OG SER A 3 -2.201 14.265 31.903 1.00 0.00 O ATOM 0 H SER A 3 0.500 15.494 35.061 1.00 0.00 H new ATOM 0 HA SER A 3 -0.174 13.432 33.162 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.393 14.644 33.917 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.790 15.983 32.960 1.00 0.00 H new ATOM 0 HG SER A 3 -3.122 14.545 31.719 1.00 0.00 H new ATOM 30 N GLY A 4 1.459 14.612 31.746 1.00 0.00 N ATOM 31 CA GLY A 4 2.427 15.288 30.902 1.00 0.00 C ATOM 32 C GLY A 4 2.780 14.485 29.666 1.00 0.00 C ATOM 33 O GLY A 4 3.186 13.327 29.765 1.00 0.00 O ATOM 0 H GLY A 4 1.441 13.597 31.649 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.028 16.256 30.600 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.333 15.482 31.477 1.00 0.00 H new ATOM 37 N SER A 5 2.625 15.100 28.498 1.00 0.00 N ATOM 38 CA SER A 5 2.925 14.432 27.237 1.00 0.00 C ATOM 39 C SER A 5 3.556 15.403 26.244 1.00 0.00 C ATOM 40 O SER A 5 3.115 16.545 26.110 1.00 0.00 O ATOM 41 CB SER A 5 1.652 13.830 26.638 1.00 0.00 C ATOM 42 OG SER A 5 0.651 14.818 26.470 1.00 0.00 O ATOM 0 H SER A 5 2.294 16.060 28.399 1.00 0.00 H new ATOM 0 HA SER A 5 3.637 13.632 27.440 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.881 13.372 25.676 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.280 13.038 27.288 1.00 0.00 H new ATOM 0 HG SER A 5 -0.151 14.408 26.084 1.00 0.00 H new ATOM 48 N SER A 6 4.593 14.942 25.552 1.00 0.00 N ATOM 49 CA SER A 6 5.289 15.770 24.574 1.00 0.00 C ATOM 50 C SER A 6 5.325 15.087 23.211 1.00 0.00 C ATOM 51 O SER A 6 4.896 13.943 23.065 1.00 0.00 O ATOM 52 CB SER A 6 6.713 16.066 25.047 1.00 0.00 C ATOM 53 OG SER A 6 6.713 16.996 26.116 1.00 0.00 O ATOM 0 H SER A 6 4.970 13.999 25.651 1.00 0.00 H new ATOM 0 HA SER A 6 4.744 16.709 24.476 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.193 15.141 25.366 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.300 16.461 24.218 1.00 0.00 H new ATOM 0 HG SER A 6 7.635 17.167 26.401 1.00 0.00 H new ATOM 59 N GLY A 7 5.840 15.798 22.212 1.00 0.00 N ATOM 60 CA GLY A 7 5.923 15.246 20.873 1.00 0.00 C ATOM 61 C GLY A 7 7.002 15.907 20.039 1.00 0.00 C ATOM 62 O GLY A 7 7.823 15.228 19.423 1.00 0.00 O ATOM 0 H GLY A 7 6.201 16.747 22.307 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.121 14.176 20.936 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.961 15.363 20.375 1.00 0.00 H new ATOM 66 N MET A 8 6.999 17.236 20.016 1.00 0.00 N ATOM 67 CA MET A 8 7.985 17.989 19.250 1.00 0.00 C ATOM 68 C MET A 8 8.211 17.354 17.882 1.00 0.00 C ATOM 69 O MET A 8 9.343 17.271 17.406 1.00 0.00 O ATOM 70 CB MET A 8 9.308 18.064 20.015 1.00 0.00 C ATOM 71 CG MET A 8 9.309 19.101 21.127 1.00 0.00 C ATOM 72 SD MET A 8 10.655 18.858 22.301 1.00 0.00 S ATOM 73 CE MET A 8 10.127 19.918 23.645 1.00 0.00 C ATOM 0 H MET A 8 6.325 17.813 20.519 1.00 0.00 H new ATOM 0 HA MET A 8 7.601 18.998 19.103 1.00 0.00 H new ATOM 0 HB2 MET A 8 9.527 17.085 20.442 1.00 0.00 H new ATOM 0 HB3 MET A 8 10.111 18.294 19.314 1.00 0.00 H new ATOM 0 HG2 MET A 8 9.388 20.096 20.690 1.00 0.00 H new ATOM 0 HG3 MET A 8 8.358 19.060 21.657 1.00 0.00 H new ATOM 0 HE1 MET A 8 10.859 19.875 24.451 1.00 0.00 H new ATOM 0 HE2 MET A 8 10.041 20.944 23.287 1.00 0.00 H new ATOM 0 HE3 MET A 8 9.159 19.581 24.016 1.00 0.00 H new ATOM 83 N GLU A 9 7.127 16.906 17.255 1.00 0.00 N ATOM 84 CA GLU A 9 7.209 16.277 15.942 1.00 0.00 C ATOM 85 C GLU A 9 6.586 17.169 14.872 1.00 0.00 C ATOM 86 O GLU A 9 5.369 17.349 14.830 1.00 0.00 O ATOM 87 CB GLU A 9 6.509 14.917 15.959 1.00 0.00 C ATOM 88 CG GLU A 9 5.251 14.890 16.811 1.00 0.00 C ATOM 89 CD GLU A 9 4.557 13.542 16.783 1.00 0.00 C ATOM 90 OE1 GLU A 9 5.160 12.554 17.249 1.00 0.00 O ATOM 91 OE2 GLU A 9 3.409 13.477 16.295 1.00 0.00 O ATOM 0 H GLU A 9 6.183 16.967 17.635 1.00 0.00 H new ATOM 0 HA GLU A 9 8.262 16.132 15.702 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.252 14.638 14.937 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.205 14.164 16.330 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.508 15.141 17.840 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.561 15.657 16.459 1.00 0.00 H new ATOM 98 N ARG A 10 7.430 17.725 14.009 1.00 0.00 N ATOM 99 CA ARG A 10 6.963 18.600 12.940 1.00 0.00 C ATOM 100 C ARG A 10 6.808 17.826 11.634 1.00 0.00 C ATOM 101 O ARG A 10 7.767 17.663 10.880 1.00 0.00 O ATOM 102 CB ARG A 10 7.936 19.764 12.743 1.00 0.00 C ATOM 103 CG ARG A 10 7.699 20.923 13.698 1.00 0.00 C ATOM 104 CD ARG A 10 6.732 21.939 13.112 1.00 0.00 C ATOM 105 NE ARG A 10 5.340 21.589 13.381 1.00 0.00 N ATOM 106 CZ ARG A 10 4.736 21.819 14.541 1.00 0.00 C ATOM 107 NH1 ARG A 10 5.398 22.396 15.534 1.00 0.00 N ATOM 108 NH2 ARG A 10 3.466 21.472 14.710 1.00 0.00 N ATOM 0 H ARG A 10 8.440 17.585 14.029 1.00 0.00 H new ATOM 0 HA ARG A 10 5.988 18.995 13.227 1.00 0.00 H new ATOM 0 HB2 ARG A 10 8.955 19.400 12.872 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.854 20.126 11.718 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.303 20.544 14.640 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.648 21.410 13.923 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.945 22.924 13.528 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.887 22.008 12.035 1.00 0.00 H new ATOM 0 HE ARG A 10 4.802 21.144 12.637 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.374 22.665 15.408 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.931 22.571 16.424 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.953 21.028 13.948 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.003 21.649 15.602 1.00 0.00 H new ATOM 122 N GLY A 11 5.594 17.352 11.373 1.00 0.00 N ATOM 123 CA GLY A 11 5.336 16.601 10.158 1.00 0.00 C ATOM 124 C GLY A 11 4.364 17.308 9.235 1.00 0.00 C ATOM 125 O GLY A 11 3.484 18.039 9.690 1.00 0.00 O ATOM 0 H GLY A 11 4.784 17.474 11.981 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.276 16.434 9.632 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.937 15.621 10.418 1.00 0.00 H new ATOM 129 N VAL A 12 4.523 17.092 7.933 1.00 0.00 N ATOM 130 CA VAL A 12 3.653 17.715 6.943 1.00 0.00 C ATOM 131 C VAL A 12 2.206 17.274 7.128 1.00 0.00 C ATOM 132 O VAL A 12 1.882 16.095 6.988 1.00 0.00 O ATOM 133 CB VAL A 12 4.102 17.375 5.509 1.00 0.00 C ATOM 134 CG1 VAL A 12 3.274 18.148 4.493 1.00 0.00 C ATOM 135 CG2 VAL A 12 5.584 17.666 5.332 1.00 0.00 C ATOM 0 H VAL A 12 5.246 16.490 7.539 1.00 0.00 H new ATOM 0 HA VAL A 12 3.723 18.792 7.093 1.00 0.00 H new ATOM 0 HB VAL A 12 3.941 16.310 5.339 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.605 17.895 3.486 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.222 17.886 4.606 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.401 19.218 4.659 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.884 17.420 4.313 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.772 18.723 5.521 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.160 17.064 6.035 1.00 0.00 H new ATOM 145 N ASP A 13 1.338 18.230 7.444 1.00 0.00 N ATOM 146 CA ASP A 13 -0.076 17.941 7.648 1.00 0.00 C ATOM 147 C ASP A 13 -0.717 17.429 6.362 1.00 0.00 C ATOM 148 O ASP A 13 -1.303 16.348 6.336 1.00 0.00 O ATOM 149 CB ASP A 13 -0.809 19.193 8.134 1.00 0.00 C ATOM 150 CG ASP A 13 -2.266 18.923 8.455 1.00 0.00 C ATOM 151 OD1 ASP A 13 -3.019 18.555 7.529 1.00 0.00 O ATOM 152 OD2 ASP A 13 -2.653 19.078 9.632 1.00 0.00 O ATOM 0 H ASP A 13 1.590 19.211 7.564 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.157 17.164 8.408 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.310 19.581 9.022 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.746 19.967 7.369 1.00 0.00 H new ATOM 157 N ASN A 14 -0.603 18.215 5.296 1.00 0.00 N ATOM 158 CA ASN A 14 -1.172 17.842 4.006 1.00 0.00 C ATOM 159 C ASN A 14 -0.797 16.410 3.639 1.00 0.00 C ATOM 160 O ASN A 14 -1.663 15.587 3.344 1.00 0.00 O ATOM 161 CB ASN A 14 -0.692 18.802 2.916 1.00 0.00 C ATOM 162 CG ASN A 14 -1.119 20.234 3.177 1.00 0.00 C ATOM 163 OD1 ASN A 14 -0.930 20.759 4.275 1.00 0.00 O ATOM 164 ND2 ASN A 14 -1.698 20.872 2.167 1.00 0.00 N ATOM 0 H ASN A 14 -0.122 19.114 5.300 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.257 17.906 4.084 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.395 18.756 2.849 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.085 18.479 1.952 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.007 21.837 2.283 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.834 20.397 1.275 1.00 0.00 H new ATOM 171 N TRP A 15 0.499 16.120 3.662 1.00 0.00 N ATOM 172 CA TRP A 15 0.990 14.787 3.332 1.00 0.00 C ATOM 173 C TRP A 15 1.611 14.118 4.554 1.00 0.00 C ATOM 174 O TRP A 15 2.811 14.243 4.800 1.00 0.00 O ATOM 175 CB TRP A 15 2.016 14.864 2.201 1.00 0.00 C ATOM 176 CG TRP A 15 1.486 15.521 0.962 1.00 0.00 C ATOM 177 CD1 TRP A 15 2.046 16.567 0.286 1.00 0.00 C ATOM 178 CD2 TRP A 15 0.290 15.177 0.254 1.00 0.00 C ATOM 179 NE1 TRP A 15 1.270 16.895 -0.800 1.00 0.00 N ATOM 180 CE2 TRP A 15 0.188 16.056 -0.842 1.00 0.00 C ATOM 181 CE3 TRP A 15 -0.703 14.211 0.438 1.00 0.00 C ATOM 182 CZ2 TRP A 15 -0.868 15.997 -1.747 1.00 0.00 C ATOM 183 CZ3 TRP A 15 -1.750 14.154 -0.461 1.00 0.00 C ATOM 184 CH2 TRP A 15 -1.826 15.041 -1.543 1.00 0.00 C ATOM 0 H TRP A 15 1.229 16.790 3.906 1.00 0.00 H new ATOM 0 HA TRP A 15 0.142 14.186 3.003 1.00 0.00 H new ATOM 0 HB2 TRP A 15 2.890 15.414 2.550 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.351 13.856 1.955 1.00 0.00 H new ATOM 0 HD1 TRP A 15 2.964 17.064 0.564 1.00 0.00 H new ATOM 0 HE1 TRP A 15 1.468 17.642 -1.466 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -0.653 13.522 1.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.929 16.681 -2.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -2.524 13.413 -0.328 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.657 14.969 -2.229 1.00 0.00 H new ATOM 195 N LYS A 16 0.787 13.407 5.316 1.00 0.00 N ATOM 196 CA LYS A 16 1.256 12.716 6.512 1.00 0.00 C ATOM 197 C LYS A 16 2.399 11.764 6.178 1.00 0.00 C ATOM 198 O LYS A 16 2.177 10.672 5.653 1.00 0.00 O ATOM 199 CB LYS A 16 0.106 11.943 7.162 1.00 0.00 C ATOM 200 CG LYS A 16 -0.984 12.836 7.730 1.00 0.00 C ATOM 201 CD LYS A 16 -1.972 12.044 8.570 1.00 0.00 C ATOM 202 CE LYS A 16 -1.480 11.876 9.999 1.00 0.00 C ATOM 203 NZ LYS A 16 -0.646 10.652 10.158 1.00 0.00 N ATOM 0 H LYS A 16 -0.209 13.294 5.127 1.00 0.00 H new ATOM 0 HA LYS A 16 1.625 13.465 7.213 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.333 11.273 6.423 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.505 11.318 7.961 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.533 13.619 8.339 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.512 13.330 6.915 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.937 12.551 8.574 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.129 11.063 8.121 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.899 12.752 10.288 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.335 11.823 10.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.999 10.093 10.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.697 10.082 9.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.342 10.925 10.335 1.00 0.00 H new ATOM 217 N VAL A 17 3.622 12.183 6.486 1.00 0.00 N ATOM 218 CA VAL A 17 4.800 11.365 6.220 1.00 0.00 C ATOM 219 C VAL A 17 5.215 10.581 7.460 1.00 0.00 C ATOM 220 O VAL A 17 6.040 11.041 8.250 1.00 0.00 O ATOM 221 CB VAL A 17 5.986 12.227 5.749 1.00 0.00 C ATOM 222 CG1 VAL A 17 7.201 11.355 5.468 1.00 0.00 C ATOM 223 CG2 VAL A 17 5.603 13.034 4.518 1.00 0.00 C ATOM 0 H VAL A 17 3.823 13.084 6.920 1.00 0.00 H new ATOM 0 HA VAL A 17 4.530 10.668 5.427 1.00 0.00 H new ATOM 0 HB VAL A 17 6.245 12.924 6.546 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.029 11.981 5.136 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.487 10.826 6.377 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.958 10.632 4.689 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.453 13.637 4.199 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.317 12.357 3.713 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.764 13.687 4.758 1.00 0.00 H new ATOM 233 N ASP A 18 4.640 9.395 7.623 1.00 0.00 N ATOM 234 CA ASP A 18 4.951 8.545 8.767 1.00 0.00 C ATOM 235 C ASP A 18 5.463 7.183 8.308 1.00 0.00 C ATOM 236 O ASP A 18 4.998 6.639 7.306 1.00 0.00 O ATOM 237 CB ASP A 18 3.715 8.368 9.650 1.00 0.00 C ATOM 238 CG ASP A 18 2.994 9.677 9.905 1.00 0.00 C ATOM 239 OD1 ASP A 18 2.489 10.276 8.932 1.00 0.00 O ATOM 240 OD2 ASP A 18 2.934 10.102 11.078 1.00 0.00 O ATOM 0 H ASP A 18 3.956 9.000 6.978 1.00 0.00 H new ATOM 0 HA ASP A 18 5.735 9.032 9.347 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.030 7.666 9.175 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.012 7.929 10.602 1.00 0.00 H new ATOM 245 N CYS A 19 6.424 6.639 9.046 1.00 0.00 N ATOM 246 CA CYS A 19 7.001 5.341 8.715 1.00 0.00 C ATOM 247 C CYS A 19 7.333 4.555 9.980 1.00 0.00 C ATOM 248 O CYS A 19 7.201 5.063 11.094 1.00 0.00 O ATOM 249 CB CYS A 19 8.262 5.522 7.868 1.00 0.00 C ATOM 250 SG CYS A 19 8.582 4.153 6.709 1.00 0.00 S ATOM 0 H CYS A 19 6.820 7.077 9.878 1.00 0.00 H new ATOM 0 HA CYS A 19 6.264 4.779 8.142 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.177 6.450 7.303 1.00 0.00 H new ATOM 0 HB3 CYS A 19 9.120 5.630 8.531 1.00 0.00 H new ATOM 255 N LYS A 20 7.765 3.311 9.801 1.00 0.00 N ATOM 256 CA LYS A 20 8.118 2.454 10.926 1.00 0.00 C ATOM 257 C LYS A 20 9.592 2.608 11.287 1.00 0.00 C ATOM 258 O LYS A 20 9.970 2.513 12.455 1.00 0.00 O ATOM 259 CB LYS A 20 7.814 0.991 10.594 1.00 0.00 C ATOM 260 CG LYS A 20 8.743 0.399 9.548 1.00 0.00 C ATOM 261 CD LYS A 20 9.968 -0.235 10.185 1.00 0.00 C ATOM 262 CE LYS A 20 10.824 -0.953 9.153 1.00 0.00 C ATOM 263 NZ LYS A 20 10.121 -2.129 8.571 1.00 0.00 N ATOM 0 H LYS A 20 7.879 2.874 8.886 1.00 0.00 H new ATOM 0 HA LYS A 20 7.518 2.758 11.784 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.883 0.398 11.506 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.786 0.913 10.240 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.206 -0.350 8.965 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.055 1.179 8.854 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.561 0.534 10.680 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.655 -0.941 10.954 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.091 -0.259 8.356 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.755 -1.279 9.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.807 -2.733 8.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.668 -2.674 9.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.397 -1.803 7.900 1.00 0.00 H new ATOM 277 N CYS A 21 10.422 2.849 10.277 1.00 0.00 N ATOM 278 CA CYS A 21 11.854 3.018 10.487 1.00 0.00 C ATOM 279 C CYS A 21 12.127 4.073 11.555 1.00 0.00 C ATOM 280 O CYS A 21 12.934 3.862 12.459 1.00 0.00 O ATOM 281 CB CYS A 21 12.540 3.414 9.177 1.00 0.00 C ATOM 282 SG CYS A 21 11.917 4.964 8.451 1.00 0.00 S ATOM 0 H CYS A 21 10.126 2.932 9.304 1.00 0.00 H new ATOM 0 HA CYS A 21 12.260 2.066 10.829 1.00 0.00 H new ATOM 0 HB2 CYS A 21 13.611 3.513 9.356 1.00 0.00 H new ATOM 0 HB3 CYS A 21 12.411 2.609 8.454 1.00 0.00 H new ATOM 287 N GLY A 22 11.446 5.210 11.444 1.00 0.00 N ATOM 288 CA GLY A 22 11.628 6.281 12.406 1.00 0.00 C ATOM 289 C GLY A 22 11.875 7.621 11.742 1.00 0.00 C ATOM 290 O GLY A 22 12.667 8.428 12.230 1.00 0.00 O ATOM 0 H GLY A 22 10.772 5.408 10.705 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.744 6.350 13.039 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.469 6.041 13.057 1.00 0.00 H new ATOM 294 N THR A 23 11.197 7.860 10.624 1.00 0.00 N ATOM 295 CA THR A 23 11.349 9.110 9.890 1.00 0.00 C ATOM 296 C THR A 23 10.120 9.997 10.054 1.00 0.00 C ATOM 297 O THR A 23 8.986 9.521 9.994 1.00 0.00 O ATOM 298 CB THR A 23 11.587 8.855 8.390 1.00 0.00 C ATOM 299 OG1 THR A 23 12.690 7.959 8.214 1.00 0.00 O ATOM 300 CG2 THR A 23 11.865 10.159 7.657 1.00 0.00 C ATOM 0 H THR A 23 10.537 7.204 10.207 1.00 0.00 H new ATOM 0 HA THR A 23 12.219 9.618 10.307 1.00 0.00 H new ATOM 0 HB THR A 23 10.685 8.407 7.973 1.00 0.00 H new ATOM 0 HG1 THR A 23 12.391 7.038 8.366 1.00 0.00 H new ATOM 0 HG21 THR A 23 12.030 9.954 6.599 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.012 10.828 7.768 1.00 0.00 H new ATOM 0 HG23 THR A 23 12.753 10.631 8.078 1.00 0.00 H new ATOM 308 N LYS A 24 10.352 11.288 10.262 1.00 0.00 N ATOM 309 CA LYS A 24 9.263 12.243 10.433 1.00 0.00 C ATOM 310 C LYS A 24 9.270 13.282 9.316 1.00 0.00 C ATOM 311 O LYS A 24 8.288 13.996 9.114 1.00 0.00 O ATOM 312 CB LYS A 24 9.377 12.939 11.792 1.00 0.00 C ATOM 313 CG LYS A 24 10.485 13.976 11.853 1.00 0.00 C ATOM 314 CD LYS A 24 9.978 15.358 11.475 1.00 0.00 C ATOM 315 CE LYS A 24 11.082 16.400 11.562 1.00 0.00 C ATOM 316 NZ LYS A 24 10.739 17.636 10.806 1.00 0.00 N ATOM 0 H LYS A 24 11.285 11.698 10.316 1.00 0.00 H new ATOM 0 HA LYS A 24 8.322 11.695 10.390 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.427 13.420 12.025 1.00 0.00 H new ATOM 0 HB3 LYS A 24 9.551 12.188 12.562 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.903 14.004 12.859 1.00 0.00 H new ATOM 0 HG3 LYS A 24 11.292 13.687 11.180 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.577 15.335 10.462 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.158 15.639 12.136 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.262 16.652 12.607 1.00 0.00 H new ATOM 0 HE3 LYS A 24 12.009 15.981 11.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.032 18.470 11.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.233 17.631 9.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.712 17.671 10.645 1.00 0.00 H new ATOM 330 N ASP A 25 10.381 13.359 8.593 1.00 0.00 N ATOM 331 CA ASP A 25 10.514 14.308 7.494 1.00 0.00 C ATOM 332 C ASP A 25 11.083 13.627 6.253 1.00 0.00 C ATOM 333 O ASP A 25 11.766 12.607 6.351 1.00 0.00 O ATOM 334 CB ASP A 25 11.412 15.476 7.906 1.00 0.00 C ATOM 335 CG ASP A 25 11.327 16.641 6.940 1.00 0.00 C ATOM 336 OD1 ASP A 25 10.214 16.927 6.451 1.00 0.00 O ATOM 337 OD2 ASP A 25 12.374 17.267 6.673 1.00 0.00 O ATOM 0 H ASP A 25 11.203 12.775 8.748 1.00 0.00 H new ATOM 0 HA ASP A 25 9.521 14.689 7.255 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.129 15.813 8.903 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.445 15.133 7.966 1.00 0.00 H new ATOM 342 N ASP A 26 10.795 14.196 5.088 1.00 0.00 N ATOM 343 CA ASP A 26 11.278 13.644 3.827 1.00 0.00 C ATOM 344 C ASP A 26 12.793 13.786 3.716 1.00 0.00 C ATOM 345 O ASP A 26 13.305 14.869 3.433 1.00 0.00 O ATOM 346 CB ASP A 26 10.600 14.342 2.647 1.00 0.00 C ATOM 347 CG ASP A 26 10.730 13.556 1.357 1.00 0.00 C ATOM 348 OD1 ASP A 26 11.693 12.770 1.235 1.00 0.00 O ATOM 349 OD2 ASP A 26 9.868 13.726 0.470 1.00 0.00 O ATOM 0 H ASP A 26 10.230 15.039 4.990 1.00 0.00 H new ATOM 0 HA ASP A 26 11.028 12.583 3.804 1.00 0.00 H new ATOM 0 HB2 ASP A 26 9.544 14.490 2.874 1.00 0.00 H new ATOM 0 HB3 ASP A 26 11.039 15.331 2.512 1.00 0.00 H new ATOM 354 N ASP A 27 13.503 12.687 3.943 1.00 0.00 N ATOM 355 CA ASP A 27 14.960 12.688 3.868 1.00 0.00 C ATOM 356 C ASP A 27 15.431 12.478 2.432 1.00 0.00 C ATOM 357 O ASP A 27 16.395 11.755 2.184 1.00 0.00 O ATOM 358 CB ASP A 27 15.539 11.600 4.773 1.00 0.00 C ATOM 359 CG ASP A 27 16.955 11.910 5.217 1.00 0.00 C ATOM 360 OD1 ASP A 27 17.329 13.101 5.219 1.00 0.00 O ATOM 361 OD2 ASP A 27 17.690 10.960 5.562 1.00 0.00 O ATOM 0 H ASP A 27 13.094 11.783 4.181 1.00 0.00 H new ATOM 0 HA ASP A 27 15.316 13.660 4.209 1.00 0.00 H new ATOM 0 HB2 ASP A 27 14.903 11.485 5.651 1.00 0.00 H new ATOM 0 HB3 ASP A 27 15.528 10.647 4.244 1.00 0.00 H new ATOM 366 N GLY A 28 14.742 13.114 1.490 1.00 0.00 N ATOM 367 CA GLY A 28 15.104 12.983 0.090 1.00 0.00 C ATOM 368 C GLY A 28 14.961 11.561 -0.414 1.00 0.00 C ATOM 369 O GLY A 28 15.817 11.068 -1.149 1.00 0.00 O ATOM 0 H GLY A 28 13.940 13.718 1.671 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.475 13.642 -0.508 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.134 13.313 -0.048 1.00 0.00 H new ATOM 373 N GLU A 29 13.878 10.900 -0.018 1.00 0.00 N ATOM 374 CA GLU A 29 13.628 9.525 -0.434 1.00 0.00 C ATOM 375 C GLU A 29 12.205 9.366 -0.962 1.00 0.00 C ATOM 376 O GLU A 29 11.274 10.001 -0.468 1.00 0.00 O ATOM 377 CB GLU A 29 13.861 8.565 0.734 1.00 0.00 C ATOM 378 CG GLU A 29 15.250 8.671 1.342 1.00 0.00 C ATOM 379 CD GLU A 29 15.379 7.899 2.640 1.00 0.00 C ATOM 380 OE1 GLU A 29 14.967 6.720 2.672 1.00 0.00 O ATOM 381 OE2 GLU A 29 15.891 8.472 3.624 1.00 0.00 O ATOM 0 H GLU A 29 13.160 11.294 0.590 1.00 0.00 H new ATOM 0 HA GLU A 29 14.324 9.284 -1.237 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.119 8.761 1.508 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.701 7.543 0.391 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.984 8.299 0.628 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.484 9.720 1.523 1.00 0.00 H new ATOM 388 N ARG A 30 12.046 8.513 -1.969 1.00 0.00 N ATOM 389 CA ARG A 30 10.738 8.271 -2.566 1.00 0.00 C ATOM 390 C ARG A 30 9.775 7.678 -1.542 1.00 0.00 C ATOM 391 O ARG A 30 10.194 7.020 -0.590 1.00 0.00 O ATOM 392 CB ARG A 30 10.867 7.331 -3.766 1.00 0.00 C ATOM 393 CG ARG A 30 9.649 7.333 -4.674 1.00 0.00 C ATOM 394 CD ARG A 30 9.497 8.660 -5.401 1.00 0.00 C ATOM 395 NE ARG A 30 8.345 8.665 -6.298 1.00 0.00 N ATOM 396 CZ ARG A 30 7.773 9.774 -6.753 1.00 0.00 C ATOM 397 NH1 ARG A 30 8.243 10.961 -6.397 1.00 0.00 N ATOM 398 NH2 ARG A 30 6.727 9.697 -7.567 1.00 0.00 N ATOM 0 H ARG A 30 12.807 7.978 -2.388 1.00 0.00 H new ATOM 0 HA ARG A 30 10.338 9.227 -2.904 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.744 7.616 -4.348 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.039 6.317 -3.406 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.735 6.526 -5.402 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.754 7.136 -4.084 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.391 9.463 -4.671 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.402 8.866 -5.973 1.00 0.00 H new ATOM 0 HE ARG A 30 7.958 7.768 -6.591 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.046 11.025 -5.772 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.801 11.811 -6.748 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.362 8.786 -7.843 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.288 10.549 -7.916 1.00 0.00 H new ATOM 412 N MET A 31 8.483 7.915 -1.745 1.00 0.00 N ATOM 413 CA MET A 31 7.461 7.403 -0.840 1.00 0.00 C ATOM 414 C MET A 31 6.120 7.266 -1.555 1.00 0.00 C ATOM 415 O MET A 31 5.944 7.770 -2.666 1.00 0.00 O ATOM 416 CB MET A 31 7.314 8.325 0.372 1.00 0.00 C ATOM 417 CG MET A 31 8.600 8.495 1.165 1.00 0.00 C ATOM 418 SD MET A 31 8.338 9.329 2.742 1.00 0.00 S ATOM 419 CE MET A 31 9.184 10.880 2.450 1.00 0.00 C ATOM 0 H MET A 31 8.119 8.458 -2.528 1.00 0.00 H new ATOM 0 HA MET A 31 7.774 6.416 -0.500 1.00 0.00 H new ATOM 0 HB2 MET A 31 6.973 9.304 0.035 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.541 7.927 1.030 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.043 7.516 1.346 1.00 0.00 H new ATOM 0 HG3 MET A 31 9.316 9.064 0.572 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.753 11.655 3.084 1.00 0.00 H new ATOM 0 HE2 MET A 31 10.243 10.767 2.684 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.072 11.164 1.404 1.00 0.00 H new ATOM 429 N LEU A 32 5.179 6.583 -0.913 1.00 0.00 N ATOM 430 CA LEU A 32 3.854 6.381 -1.488 1.00 0.00 C ATOM 431 C LEU A 32 2.781 6.403 -0.405 1.00 0.00 C ATOM 432 O LEU A 32 2.902 5.727 0.617 1.00 0.00 O ATOM 433 CB LEU A 32 3.803 5.053 -2.246 1.00 0.00 C ATOM 434 CG LEU A 32 3.373 3.832 -1.432 1.00 0.00 C ATOM 435 CD1 LEU A 32 2.963 2.693 -2.353 1.00 0.00 C ATOM 436 CD2 LEU A 32 4.493 3.390 -0.501 1.00 0.00 C ATOM 0 H LEU A 32 5.309 6.160 0.006 1.00 0.00 H new ATOM 0 HA LEU A 32 3.658 7.197 -2.183 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.118 5.164 -3.087 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.791 4.857 -2.663 1.00 0.00 H new ATOM 0 HG LEU A 32 2.511 4.110 -0.825 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.660 1.833 -1.756 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.129 3.013 -2.978 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.806 2.416 -2.987 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.169 2.520 0.070 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.374 3.131 -1.089 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.739 4.202 0.183 1.00 0.00 H new ATOM 448 N ALA A 33 1.730 7.182 -0.636 1.00 0.00 N ATOM 449 CA ALA A 33 0.633 7.289 0.319 1.00 0.00 C ATOM 450 C ALA A 33 -0.334 6.118 0.177 1.00 0.00 C ATOM 451 O ALA A 33 -0.617 5.664 -0.932 1.00 0.00 O ATOM 452 CB ALA A 33 -0.102 8.608 0.133 1.00 0.00 C ATOM 0 H ALA A 33 1.614 7.749 -1.476 1.00 0.00 H new ATOM 0 HA ALA A 33 1.054 7.259 1.324 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -0.918 8.674 0.852 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.590 9.435 0.292 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.505 8.661 -0.879 1.00 0.00 H new ATOM 458 N CYS A 34 -0.837 5.632 1.307 1.00 0.00 N ATOM 459 CA CYS A 34 -1.771 4.513 1.309 1.00 0.00 C ATOM 460 C CYS A 34 -3.137 4.943 0.782 1.00 0.00 C ATOM 461 O CYS A 34 -3.907 5.598 1.484 1.00 0.00 O ATOM 462 CB CYS A 34 -1.914 3.945 2.723 1.00 0.00 C ATOM 463 SG CYS A 34 -3.420 2.951 2.975 1.00 0.00 S ATOM 0 H CYS A 34 -0.613 5.996 2.233 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.375 3.740 0.651 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.043 3.329 2.945 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.912 4.769 3.436 1.00 0.00 H new ATOM 468 N ASP A 35 -3.429 4.571 -0.460 1.00 0.00 N ATOM 469 CA ASP A 35 -4.702 4.916 -1.082 1.00 0.00 C ATOM 470 C ASP A 35 -5.823 4.941 -0.048 1.00 0.00 C ATOM 471 O ASP A 35 -6.674 5.829 -0.061 1.00 0.00 O ATOM 472 CB ASP A 35 -5.037 3.921 -2.193 1.00 0.00 C ATOM 473 CG ASP A 35 -4.445 4.324 -3.530 1.00 0.00 C ATOM 474 OD1 ASP A 35 -4.374 5.540 -3.804 1.00 0.00 O ATOM 475 OD2 ASP A 35 -4.054 3.423 -4.301 1.00 0.00 O ATOM 0 H ASP A 35 -2.801 4.031 -1.055 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.609 5.912 -1.514 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.665 2.934 -1.917 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.120 3.839 -2.288 1.00 0.00 H new ATOM 480 N GLY A 36 -5.818 3.957 0.847 1.00 0.00 N ATOM 481 CA GLY A 36 -6.840 3.884 1.874 1.00 0.00 C ATOM 482 C GLY A 36 -6.828 5.090 2.792 1.00 0.00 C ATOM 483 O GLY A 36 -7.626 6.013 2.628 1.00 0.00 O ATOM 0 H GLY A 36 -5.124 3.210 0.879 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.819 3.800 1.402 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.693 2.980 2.465 1.00 0.00 H new ATOM 487 N CYS A 37 -5.920 5.084 3.762 1.00 0.00 N ATOM 488 CA CYS A 37 -5.807 6.184 4.712 1.00 0.00 C ATOM 489 C CYS A 37 -5.146 7.397 4.063 1.00 0.00 C ATOM 490 O CYS A 37 -5.760 8.454 3.928 1.00 0.00 O ATOM 491 CB CYS A 37 -5.004 5.747 5.938 1.00 0.00 C ATOM 492 SG CYS A 37 -5.230 3.997 6.390 1.00 0.00 S ATOM 0 H CYS A 37 -5.251 4.329 3.911 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.812 6.464 5.026 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.946 5.929 5.750 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.288 6.370 6.786 1.00 0.00 H new ATOM 497 N GLY A 38 -3.888 7.235 3.663 1.00 0.00 N ATOM 498 CA GLY A 38 -3.164 8.323 3.033 1.00 0.00 C ATOM 499 C GLY A 38 -1.841 8.610 3.714 1.00 0.00 C ATOM 500 O GLY A 38 -1.461 9.768 3.888 1.00 0.00 O ATOM 0 H GLY A 38 -3.358 6.370 3.764 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -2.985 8.078 1.986 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.780 9.222 3.049 1.00 0.00 H new ATOM 504 N VAL A 39 -1.135 7.552 4.102 1.00 0.00 N ATOM 505 CA VAL A 39 0.153 7.695 4.769 1.00 0.00 C ATOM 506 C VAL A 39 1.300 7.334 3.831 1.00 0.00 C ATOM 507 O VAL A 39 1.356 6.224 3.301 1.00 0.00 O ATOM 508 CB VAL A 39 0.236 6.810 6.027 1.00 0.00 C ATOM 509 CG1 VAL A 39 1.589 6.967 6.703 1.00 0.00 C ATOM 510 CG2 VAL A 39 -0.892 7.148 6.990 1.00 0.00 C ATOM 0 H VAL A 39 -1.434 6.586 3.965 1.00 0.00 H new ATOM 0 HA VAL A 39 0.242 8.741 5.063 1.00 0.00 H new ATOM 0 HB VAL A 39 0.127 5.768 5.725 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.628 6.334 7.590 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.378 6.672 6.011 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.732 8.008 6.994 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.819 6.514 7.873 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.816 8.194 7.287 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.851 6.979 6.501 1.00 0.00 H new ATOM 520 N TRP A 40 2.212 8.278 3.631 1.00 0.00 N ATOM 521 CA TRP A 40 3.359 8.059 2.757 1.00 0.00 C ATOM 522 C TRP A 40 4.342 7.076 3.384 1.00 0.00 C ATOM 523 O TRP A 40 4.794 7.270 4.513 1.00 0.00 O ATOM 524 CB TRP A 40 4.063 9.385 2.464 1.00 0.00 C ATOM 525 CG TRP A 40 3.227 10.336 1.661 1.00 0.00 C ATOM 526 CD1 TRP A 40 2.198 11.109 2.118 1.00 0.00 C ATOM 527 CD2 TRP A 40 3.349 10.612 0.262 1.00 0.00 C ATOM 528 NE1 TRP A 40 1.673 11.849 1.086 1.00 0.00 N ATOM 529 CE2 TRP A 40 2.361 11.563 -0.063 1.00 0.00 C ATOM 530 CE3 TRP A 40 4.196 10.150 -0.749 1.00 0.00 C ATOM 531 CZ2 TRP A 40 2.200 12.058 -1.354 1.00 0.00 C ATOM 532 CZ3 TRP A 40 4.035 10.642 -2.030 1.00 0.00 C ATOM 533 CH2 TRP A 40 3.044 11.588 -2.324 1.00 0.00 C ATOM 0 H TRP A 40 2.180 9.202 4.062 1.00 0.00 H new ATOM 0 HA TRP A 40 2.995 7.634 1.822 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.336 9.859 3.407 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.990 9.185 1.927 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.849 11.135 3.140 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.896 12.505 1.163 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.963 9.421 -0.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 1.436 12.787 -1.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 4.684 10.291 -2.819 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.944 11.953 -3.335 1.00 0.00 H new ATOM 544 N HIS A 41 4.669 6.021 2.646 1.00 0.00 N ATOM 545 CA HIS A 41 5.600 5.007 3.130 1.00 0.00 C ATOM 546 C HIS A 41 6.848 4.953 2.255 1.00 0.00 C ATOM 547 O HIS A 41 6.775 5.134 1.039 1.00 0.00 O ATOM 548 CB HIS A 41 4.924 3.636 3.160 1.00 0.00 C ATOM 549 CG HIS A 41 4.194 3.356 4.437 1.00 0.00 C ATOM 550 ND1 HIS A 41 4.807 2.826 5.553 1.00 0.00 N ATOM 551 CD2 HIS A 41 2.895 3.536 4.773 1.00 0.00 C ATOM 552 CE1 HIS A 41 3.916 2.691 6.519 1.00 0.00 C ATOM 553 NE2 HIS A 41 2.748 3.115 6.072 1.00 0.00 N ATOM 0 H HIS A 41 4.303 5.845 1.710 1.00 0.00 H new ATOM 0 HA HIS A 41 5.899 5.278 4.142 1.00 0.00 H new ATOM 0 HB2 HIS A 41 4.223 3.567 2.328 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.678 2.865 3.006 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.119 3.936 4.138 1.00 0.00 H new ATOM 0 HE1 HIS A 41 4.110 2.300 7.507 1.00 0.00 H new ATOM 0 HE2 HIS A 41 1.878 3.128 6.605 1.00 0.00 H new ATOM 562 N HIS A 42 7.994 4.704 2.881 1.00 0.00 N ATOM 563 CA HIS A 42 9.259 4.626 2.158 1.00 0.00 C ATOM 564 C HIS A 42 9.295 3.396 1.256 1.00 0.00 C ATOM 565 O HIS A 42 9.498 2.275 1.724 1.00 0.00 O ATOM 566 CB HIS A 42 10.430 4.587 3.141 1.00 0.00 C ATOM 567 CG HIS A 42 10.816 5.935 3.666 1.00 0.00 C ATOM 568 ND1 HIS A 42 11.032 6.188 5.005 1.00 0.00 N ATOM 569 CD2 HIS A 42 11.027 7.108 3.025 1.00 0.00 C ATOM 570 CE1 HIS A 42 11.357 7.458 5.164 1.00 0.00 C ATOM 571 NE2 HIS A 42 11.361 8.039 3.978 1.00 0.00 N ATOM 0 H HIS A 42 8.073 4.553 3.887 1.00 0.00 H new ATOM 0 HA HIS A 42 9.348 5.515 1.533 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.169 3.941 3.979 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.292 4.137 2.649 1.00 0.00 H new ATOM 0 HD2 HIS A 42 10.948 7.280 1.962 1.00 0.00 H new ATOM 0 HE1 HIS A 42 11.581 7.940 6.104 1.00 0.00 H new ATOM 0 HE2 HIS A 42 11.577 9.020 3.799 1.00 0.00 H new ATOM 579 N THR A 43 9.095 3.613 -0.040 1.00 0.00 N ATOM 580 CA THR A 43 9.102 2.523 -1.007 1.00 0.00 C ATOM 581 C THR A 43 10.176 1.495 -0.669 1.00 0.00 C ATOM 582 O THR A 43 9.929 0.289 -0.709 1.00 0.00 O ATOM 583 CB THR A 43 9.338 3.043 -2.438 1.00 0.00 C ATOM 584 OG1 THR A 43 10.641 3.627 -2.538 1.00 0.00 O ATOM 585 CG2 THR A 43 8.285 4.071 -2.820 1.00 0.00 C ATOM 0 H THR A 43 8.926 4.534 -0.444 1.00 0.00 H new ATOM 0 HA THR A 43 8.121 2.050 -0.957 1.00 0.00 H new ATOM 0 HB THR A 43 9.265 2.199 -3.124 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.784 3.954 -3.451 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.472 4.424 -3.834 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.296 3.615 -2.771 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.331 4.913 -2.129 1.00 0.00 H new ATOM 593 N ARG A 44 11.368 1.979 -0.334 1.00 0.00 N ATOM 594 CA ARG A 44 12.479 1.101 0.011 1.00 0.00 C ATOM 595 C ARG A 44 12.175 0.312 1.280 1.00 0.00 C ATOM 596 O ARG A 44 12.410 -0.895 1.345 1.00 0.00 O ATOM 597 CB ARG A 44 13.761 1.916 0.199 1.00 0.00 C ATOM 598 CG ARG A 44 13.644 2.997 1.260 1.00 0.00 C ATOM 599 CD ARG A 44 14.943 3.776 1.407 1.00 0.00 C ATOM 600 NE ARG A 44 16.056 2.914 1.797 1.00 0.00 N ATOM 601 CZ ARG A 44 16.258 2.492 3.040 1.00 0.00 C ATOM 602 NH1 ARG A 44 15.426 2.849 4.009 1.00 0.00 N ATOM 603 NH2 ARG A 44 17.294 1.710 3.316 1.00 0.00 N ATOM 0 H ARG A 44 11.589 2.974 -0.294 1.00 0.00 H new ATOM 0 HA ARG A 44 12.621 0.397 -0.809 1.00 0.00 H new ATOM 0 HB2 ARG A 44 14.574 1.242 0.467 1.00 0.00 H new ATOM 0 HB3 ARG A 44 14.030 2.378 -0.751 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.836 3.680 0.997 1.00 0.00 H new ATOM 0 HG3 ARG A 44 13.380 2.544 2.215 1.00 0.00 H new ATOM 0 HD2 ARG A 44 15.179 4.269 0.464 1.00 0.00 H new ATOM 0 HD3 ARG A 44 14.813 4.560 2.153 1.00 0.00 H new ATOM 0 HE ARG A 44 16.714 2.620 1.075 1.00 0.00 H new ATOM 0 HH11 ARG A 44 14.628 3.449 3.801 1.00 0.00 H new ATOM 0 HH12 ARG A 44 15.584 2.523 4.963 1.00 0.00 H new ATOM 0 HH21 ARG A 44 17.936 1.433 2.573 1.00 0.00 H new ATOM 0 HH22 ARG A 44 17.449 1.386 4.271 1.00 0.00 H new ATOM 617 N CYS A 45 11.651 1.001 2.288 1.00 0.00 N ATOM 618 CA CYS A 45 11.315 0.366 3.557 1.00 0.00 C ATOM 619 C CYS A 45 10.365 -0.809 3.342 1.00 0.00 C ATOM 620 O CYS A 45 10.610 -1.914 3.827 1.00 0.00 O ATOM 621 CB CYS A 45 10.679 1.383 4.507 1.00 0.00 C ATOM 622 SG CYS A 45 11.872 2.518 5.288 1.00 0.00 S ATOM 0 H CYS A 45 11.450 2.000 2.251 1.00 0.00 H new ATOM 0 HA CYS A 45 12.236 -0.011 4.002 1.00 0.00 H new ATOM 0 HB2 CYS A 45 9.944 1.969 3.956 1.00 0.00 H new ATOM 0 HB3 CYS A 45 10.139 0.847 5.288 1.00 0.00 H new ATOM 627 N ILE A 46 9.282 -0.561 2.613 1.00 0.00 N ATOM 628 CA ILE A 46 8.297 -1.598 2.333 1.00 0.00 C ATOM 629 C ILE A 46 8.918 -2.749 1.548 1.00 0.00 C ATOM 630 O ILE A 46 8.435 -3.879 1.596 1.00 0.00 O ATOM 631 CB ILE A 46 7.100 -1.039 1.542 1.00 0.00 C ATOM 632 CG1 ILE A 46 7.578 -0.388 0.243 1.00 0.00 C ATOM 633 CG2 ILE A 46 6.327 -0.038 2.389 1.00 0.00 C ATOM 634 CD1 ILE A 46 6.455 -0.048 -0.712 1.00 0.00 C ATOM 0 H ILE A 46 9.065 0.349 2.206 1.00 0.00 H new ATOM 0 HA ILE A 46 7.945 -1.967 3.296 1.00 0.00 H new ATOM 0 HB ILE A 46 6.434 -1.864 1.289 1.00 0.00 H new ATOM 0 HG12 ILE A 46 8.128 0.522 0.483 1.00 0.00 H new ATOM 0 HG13 ILE A 46 8.277 -1.060 -0.255 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.484 0.349 1.817 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.959 -0.530 3.289 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.984 0.786 2.669 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.868 0.410 -1.611 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.919 -0.958 -0.982 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.768 0.649 -0.232 1.00 0.00 H new ATOM 646 N GLY A 47 9.994 -2.452 0.825 1.00 0.00 N ATOM 647 CA GLY A 47 10.665 -3.472 0.041 1.00 0.00 C ATOM 648 C GLY A 47 11.095 -2.966 -1.322 1.00 0.00 C ATOM 649 O GLY A 47 12.198 -3.264 -1.782 1.00 0.00 O ATOM 0 H GLY A 47 10.412 -1.524 0.769 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.540 -3.828 0.586 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.999 -4.326 -0.085 1.00 0.00 H new ATOM 653 N ILE A 48 10.223 -2.201 -1.969 1.00 0.00 N ATOM 654 CA ILE A 48 10.519 -1.654 -3.287 1.00 0.00 C ATOM 655 C ILE A 48 12.004 -1.339 -3.431 1.00 0.00 C ATOM 656 O ILE A 48 12.681 -1.028 -2.452 1.00 0.00 O ATOM 657 CB ILE A 48 9.706 -0.375 -3.561 1.00 0.00 C ATOM 658 CG1 ILE A 48 8.218 -0.627 -3.311 1.00 0.00 C ATOM 659 CG2 ILE A 48 9.936 0.104 -4.987 1.00 0.00 C ATOM 660 CD1 ILE A 48 7.655 -1.774 -4.121 1.00 0.00 C ATOM 0 H ILE A 48 9.306 -1.946 -1.602 1.00 0.00 H new ATOM 0 HA ILE A 48 10.239 -2.416 -4.015 1.00 0.00 H new ATOM 0 HB ILE A 48 10.043 0.405 -2.878 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.065 -0.832 -2.251 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.660 0.280 -3.544 1.00 0.00 H new ATOM 0 HG21 ILE A 48 9.355 1.009 -5.165 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.995 0.319 -5.132 1.00 0.00 H new ATOM 0 HG23 ILE A 48 9.624 -0.672 -5.686 1.00 0.00 H new ATOM 0 HD11 ILE A 48 6.596 -1.895 -3.893 1.00 0.00 H new ATOM 0 HD12 ILE A 48 7.776 -1.563 -5.184 1.00 0.00 H new ATOM 0 HD13 ILE A 48 8.187 -2.692 -3.871 1.00 0.00 H new ATOM 672 N ASN A 49 12.504 -1.421 -4.660 1.00 0.00 N ATOM 673 CA ASN A 49 13.910 -1.144 -4.933 1.00 0.00 C ATOM 674 C ASN A 49 14.057 -0.204 -6.126 1.00 0.00 C ATOM 675 O ASN A 49 13.069 0.188 -6.745 1.00 0.00 O ATOM 676 CB ASN A 49 14.665 -2.448 -5.201 1.00 0.00 C ATOM 677 CG ASN A 49 14.213 -3.575 -4.293 1.00 0.00 C ATOM 678 OD1 ASN A 49 14.606 -3.645 -3.128 1.00 0.00 O ATOM 679 ND2 ASN A 49 13.381 -4.464 -4.823 1.00 0.00 N ATOM 0 H ASN A 49 11.957 -1.677 -5.482 1.00 0.00 H new ATOM 0 HA ASN A 49 14.337 -0.658 -4.055 1.00 0.00 H new ATOM 0 HB2 ASN A 49 14.519 -2.742 -6.240 1.00 0.00 H new ATOM 0 HB3 ASN A 49 15.733 -2.281 -5.064 1.00 0.00 H new ATOM 0 HD21 ASN A 49 13.042 -5.244 -4.260 1.00 0.00 H new ATOM 0 HD22 ASN A 49 13.081 -4.367 -5.793 1.00 0.00 H new ATOM 686 N ASN A 50 15.298 0.153 -6.441 1.00 0.00 N ATOM 687 CA ASN A 50 15.575 1.047 -7.560 1.00 0.00 C ATOM 688 C ASN A 50 15.341 0.341 -8.892 1.00 0.00 C ATOM 689 O ASN A 50 14.999 0.974 -9.890 1.00 0.00 O ATOM 690 CB ASN A 50 17.015 1.558 -7.486 1.00 0.00 C ATOM 691 CG ASN A 50 17.333 2.201 -6.151 1.00 0.00 C ATOM 692 OD1 ASN A 50 16.658 1.951 -5.152 1.00 0.00 O ATOM 693 ND2 ASN A 50 18.366 3.035 -6.127 1.00 0.00 N ATOM 0 H ASN A 50 16.127 -0.163 -5.938 1.00 0.00 H new ATOM 0 HA ASN A 50 14.892 1.894 -7.494 1.00 0.00 H new ATOM 0 HB2 ASN A 50 17.701 0.729 -7.659 1.00 0.00 H new ATOM 0 HB3 ASN A 50 17.182 2.282 -8.284 1.00 0.00 H new ATOM 0 HD21 ASN A 50 18.628 3.498 -5.256 1.00 0.00 H new ATOM 0 HD22 ASN A 50 18.898 3.213 -6.979 1.00 0.00 H new ATOM 700 N ALA A 51 15.527 -0.975 -8.898 1.00 0.00 N ATOM 701 CA ALA A 51 15.334 -1.768 -10.106 1.00 0.00 C ATOM 702 C ALA A 51 13.869 -2.154 -10.281 1.00 0.00 C ATOM 703 O ALA A 51 13.557 -3.265 -10.711 1.00 0.00 O ATOM 704 CB ALA A 51 16.209 -3.013 -10.066 1.00 0.00 C ATOM 0 H ALA A 51 15.811 -1.514 -8.080 1.00 0.00 H new ATOM 0 HA ALA A 51 15.627 -1.159 -10.961 1.00 0.00 H new ATOM 0 HB1 ALA A 51 16.055 -3.596 -10.974 1.00 0.00 H new ATOM 0 HB2 ALA A 51 17.256 -2.719 -9.997 1.00 0.00 H new ATOM 0 HB3 ALA A 51 15.943 -3.617 -9.198 1.00 0.00 H new ATOM 710 N ASP A 52 12.975 -1.232 -9.943 1.00 0.00 N ATOM 711 CA ASP A 52 11.542 -1.476 -10.063 1.00 0.00 C ATOM 712 C ASP A 52 10.749 -0.200 -9.798 1.00 0.00 C ATOM 713 O ASP A 52 11.142 0.627 -8.976 1.00 0.00 O ATOM 714 CB ASP A 52 11.107 -2.573 -9.091 1.00 0.00 C ATOM 715 CG ASP A 52 11.740 -2.418 -7.722 1.00 0.00 C ATOM 716 OD1 ASP A 52 12.952 -2.122 -7.658 1.00 0.00 O ATOM 717 OD2 ASP A 52 11.023 -2.591 -6.714 1.00 0.00 O ATOM 0 H ASP A 52 13.217 -0.309 -9.584 1.00 0.00 H new ATOM 0 HA ASP A 52 11.338 -1.803 -11.083 1.00 0.00 H new ATOM 0 HB2 ASP A 52 10.022 -2.556 -8.990 1.00 0.00 H new ATOM 0 HB3 ASP A 52 11.373 -3.546 -9.503 1.00 0.00 H new ATOM 722 N ALA A 53 9.632 -0.046 -10.502 1.00 0.00 N ATOM 723 CA ALA A 53 8.784 1.128 -10.342 1.00 0.00 C ATOM 724 C ALA A 53 7.872 0.985 -9.128 1.00 0.00 C ATOM 725 O ALA A 53 7.957 0.006 -8.386 1.00 0.00 O ATOM 726 CB ALA A 53 7.960 1.359 -11.599 1.00 0.00 C ATOM 0 H ALA A 53 9.294 -0.720 -11.189 1.00 0.00 H new ATOM 0 HA ALA A 53 9.429 1.992 -10.180 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.331 2.239 -11.465 1.00 0.00 H new ATOM 0 HB2 ALA A 53 8.626 1.515 -12.447 1.00 0.00 H new ATOM 0 HB3 ALA A 53 7.331 0.489 -11.787 1.00 0.00 H new ATOM 732 N LEU A 54 7.001 1.968 -8.930 1.00 0.00 N ATOM 733 CA LEU A 54 6.073 1.953 -7.804 1.00 0.00 C ATOM 734 C LEU A 54 4.750 1.303 -8.198 1.00 0.00 C ATOM 735 O LEU A 54 4.299 1.399 -9.340 1.00 0.00 O ATOM 736 CB LEU A 54 5.825 3.376 -7.302 1.00 0.00 C ATOM 737 CG LEU A 54 7.072 4.204 -6.990 1.00 0.00 C ATOM 738 CD1 LEU A 54 7.499 5.008 -8.208 1.00 0.00 C ATOM 739 CD2 LEU A 54 6.819 5.124 -5.804 1.00 0.00 C ATOM 0 H LEU A 54 6.918 2.786 -9.534 1.00 0.00 H new ATOM 0 HA LEU A 54 6.522 1.365 -7.003 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.239 3.907 -8.052 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.215 3.321 -6.400 1.00 0.00 H new ATOM 0 HG LEU A 54 7.881 3.521 -6.729 1.00 0.00 H new ATOM 0 HD11 LEU A 54 8.388 5.591 -7.966 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.723 4.330 -9.032 1.00 0.00 H new ATOM 0 HD13 LEU A 54 6.693 5.681 -8.501 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.717 5.705 -5.596 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.995 5.799 -6.036 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.563 4.527 -4.929 1.00 0.00 H new ATOM 751 N PRO A 55 4.111 0.627 -7.232 1.00 0.00 N ATOM 752 CA PRO A 55 2.830 -0.049 -7.453 1.00 0.00 C ATOM 753 C PRO A 55 1.683 0.935 -7.659 1.00 0.00 C ATOM 754 O PRO A 55 1.742 2.076 -7.201 1.00 0.00 O ATOM 755 CB PRO A 55 2.623 -0.849 -6.164 1.00 0.00 C ATOM 756 CG PRO A 55 3.404 -0.111 -5.132 1.00 0.00 C ATOM 757 CD PRO A 55 4.591 0.472 -5.848 1.00 0.00 C ATOM 0 HA PRO A 55 2.844 -0.662 -8.354 1.00 0.00 H new ATOM 0 HB2 PRO A 55 1.568 -0.904 -5.897 1.00 0.00 H new ATOM 0 HB3 PRO A 55 2.979 -1.874 -6.272 1.00 0.00 H new ATOM 0 HG2 PRO A 55 2.801 0.673 -4.673 1.00 0.00 H new ATOM 0 HG3 PRO A 55 3.721 -0.779 -4.331 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.891 1.427 -5.417 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.457 -0.188 -5.794 1.00 0.00 H new ATOM 765 N SER A 56 0.640 0.485 -8.349 1.00 0.00 N ATOM 766 CA SER A 56 -0.519 1.328 -8.618 1.00 0.00 C ATOM 767 C SER A 56 -1.326 1.564 -7.345 1.00 0.00 C ATOM 768 O SER A 56 -1.817 2.667 -7.102 1.00 0.00 O ATOM 769 CB SER A 56 -1.407 0.685 -9.686 1.00 0.00 C ATOM 770 OG SER A 56 -2.483 1.538 -10.036 1.00 0.00 O ATOM 0 H SER A 56 0.574 -0.458 -8.732 1.00 0.00 H new ATOM 0 HA SER A 56 -0.161 2.290 -8.984 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.812 0.462 -10.572 1.00 0.00 H new ATOM 0 HB3 SER A 56 -1.796 -0.264 -9.317 1.00 0.00 H new ATOM 0 HG SER A 56 -3.034 1.105 -10.721 1.00 0.00 H new ATOM 776 N LYS A 57 -1.460 0.520 -6.535 1.00 0.00 N ATOM 777 CA LYS A 57 -2.205 0.611 -5.285 1.00 0.00 C ATOM 778 C LYS A 57 -1.476 -0.119 -4.162 1.00 0.00 C ATOM 779 O LYS A 57 -1.076 -1.273 -4.315 1.00 0.00 O ATOM 780 CB LYS A 57 -3.609 0.027 -5.461 1.00 0.00 C ATOM 781 CG LYS A 57 -3.624 -1.485 -5.613 1.00 0.00 C ATOM 782 CD LYS A 57 -5.042 -2.022 -5.707 1.00 0.00 C ATOM 783 CE LYS A 57 -5.100 -3.503 -5.369 1.00 0.00 C ATOM 784 NZ LYS A 57 -5.225 -3.733 -3.903 1.00 0.00 N ATOM 0 H LYS A 57 -1.062 -0.400 -6.722 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.287 1.664 -5.016 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.219 0.303 -4.601 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.073 0.477 -6.339 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.067 -1.767 -6.507 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.116 -1.942 -4.763 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.688 -1.467 -5.027 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.427 -1.862 -6.714 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.947 -3.960 -5.882 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.200 -3.995 -5.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.261 -4.755 -3.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -4.405 -3.320 -3.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -6.097 -3.285 -3.554 1.00 0.00 H new ATOM 798 N PHE A 58 -1.308 0.560 -3.032 1.00 0.00 N ATOM 799 CA PHE A 58 -0.627 -0.025 -1.882 1.00 0.00 C ATOM 800 C PHE A 58 -1.367 0.302 -0.588 1.00 0.00 C ATOM 801 O PHE A 58 -1.774 1.442 -0.363 1.00 0.00 O ATOM 802 CB PHE A 58 0.813 0.485 -1.802 1.00 0.00 C ATOM 803 CG PHE A 58 1.396 0.421 -0.419 1.00 0.00 C ATOM 804 CD1 PHE A 58 1.963 -0.752 0.054 1.00 0.00 C ATOM 805 CD2 PHE A 58 1.377 1.532 0.407 1.00 0.00 C ATOM 806 CE1 PHE A 58 2.499 -0.814 1.326 1.00 0.00 C ATOM 807 CE2 PHE A 58 1.912 1.476 1.681 1.00 0.00 C ATOM 808 CZ PHE A 58 2.474 0.302 2.140 1.00 0.00 C ATOM 0 H PHE A 58 -1.634 1.516 -2.888 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.615 -1.107 -2.010 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.436 -0.101 -2.478 1.00 0.00 H new ATOM 0 HB3 PHE A 58 0.845 1.516 -2.154 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.986 -1.627 -0.579 1.00 0.00 H new ATOM 0 HD2 PHE A 58 0.939 2.453 0.052 1.00 0.00 H new ATOM 0 HE1 PHE A 58 2.937 -1.734 1.684 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.890 2.350 2.316 1.00 0.00 H new ATOM 0 HZ PHE A 58 2.894 0.256 3.134 1.00 0.00 H new ATOM 818 N LEU A 59 -1.538 -0.707 0.258 1.00 0.00 N ATOM 819 CA LEU A 59 -2.230 -0.530 1.531 1.00 0.00 C ATOM 820 C LEU A 59 -1.278 -0.747 2.703 1.00 0.00 C ATOM 821 O LEU A 59 -0.465 -1.672 2.693 1.00 0.00 O ATOM 822 CB LEU A 59 -3.411 -1.497 1.631 1.00 0.00 C ATOM 823 CG LEU A 59 -4.680 -1.086 0.885 1.00 0.00 C ATOM 824 CD1 LEU A 59 -5.737 -2.175 0.988 1.00 0.00 C ATOM 825 CD2 LEU A 59 -5.215 0.232 1.427 1.00 0.00 C ATOM 0 H LEU A 59 -1.207 -1.657 0.086 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.603 0.493 1.575 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -3.092 -2.469 1.255 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -3.659 -1.628 2.684 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.431 -0.949 -0.167 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -6.633 -1.864 0.451 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -5.353 -3.097 0.551 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -5.983 -2.345 2.036 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -6.119 0.509 0.884 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -5.448 0.122 2.486 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.462 1.010 1.300 1.00 0.00 H new ATOM 837 N CYS A 60 -1.386 0.109 3.713 1.00 0.00 N ATOM 838 CA CYS A 60 -0.537 0.011 4.894 1.00 0.00 C ATOM 839 C CYS A 60 -0.874 -1.239 5.703 1.00 0.00 C ATOM 840 O CYS A 60 -1.927 -1.848 5.515 1.00 0.00 O ATOM 841 CB CYS A 60 -0.697 1.256 5.768 1.00 0.00 C ATOM 842 SG CYS A 60 -2.347 1.430 6.520 1.00 0.00 S ATOM 0 H CYS A 60 -2.054 0.879 3.737 1.00 0.00 H new ATOM 0 HA CYS A 60 0.499 -0.060 4.562 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.051 1.229 6.561 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.490 2.140 5.164 1.00 0.00 H new ATOM 847 N PHE A 61 0.029 -1.615 6.603 1.00 0.00 N ATOM 848 CA PHE A 61 -0.171 -2.792 7.440 1.00 0.00 C ATOM 849 C PHE A 61 -1.550 -2.767 8.093 1.00 0.00 C ATOM 850 O PHE A 61 -2.178 -3.809 8.282 1.00 0.00 O ATOM 851 CB PHE A 61 0.914 -2.868 8.516 1.00 0.00 C ATOM 852 CG PHE A 61 0.754 -1.843 9.602 1.00 0.00 C ATOM 853 CD1 PHE A 61 1.284 -0.571 9.456 1.00 0.00 C ATOM 854 CD2 PHE A 61 0.074 -2.151 10.769 1.00 0.00 C ATOM 855 CE1 PHE A 61 1.139 0.374 10.454 1.00 0.00 C ATOM 856 CE2 PHE A 61 -0.075 -1.210 11.771 1.00 0.00 C ATOM 857 CZ PHE A 61 0.458 0.055 11.612 1.00 0.00 C ATOM 0 H PHE A 61 0.906 -1.122 6.771 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.106 -3.675 6.804 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.903 -3.863 8.962 1.00 0.00 H new ATOM 0 HB3 PHE A 61 1.889 -2.739 8.047 1.00 0.00 H new ATOM 0 HD1 PHE A 61 1.817 -0.315 8.552 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -0.345 -3.138 10.898 1.00 0.00 H new ATOM 0 HE1 PHE A 61 1.558 1.361 10.328 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -0.607 -1.463 12.676 1.00 0.00 H new ATOM 0 HZ PHE A 61 0.342 0.793 12.392 1.00 0.00 H new ATOM 867 N ARG A 62 -2.015 -1.570 8.435 1.00 0.00 N ATOM 868 CA ARG A 62 -3.318 -1.408 9.068 1.00 0.00 C ATOM 869 C ARG A 62 -4.442 -1.737 8.089 1.00 0.00 C ATOM 870 O ARG A 62 -5.430 -2.375 8.454 1.00 0.00 O ATOM 871 CB ARG A 62 -3.483 0.021 9.588 1.00 0.00 C ATOM 872 CG ARG A 62 -4.912 0.534 9.519 1.00 0.00 C ATOM 873 CD ARG A 62 -5.198 1.536 10.626 1.00 0.00 C ATOM 874 NE ARG A 62 -5.190 0.912 11.946 1.00 0.00 N ATOM 875 CZ ARG A 62 -6.106 0.040 12.352 1.00 0.00 C ATOM 876 NH1 ARG A 62 -7.098 -0.309 11.544 1.00 0.00 N ATOM 877 NH2 ARG A 62 -6.031 -0.486 13.568 1.00 0.00 N ATOM 0 H ARG A 62 -1.508 -0.698 8.284 1.00 0.00 H new ATOM 0 HA ARG A 62 -3.375 -2.101 9.907 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.140 0.064 10.622 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -2.839 0.685 9.011 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -5.085 1.002 8.550 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -5.605 -0.304 9.597 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.453 2.331 10.597 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -6.168 2.002 10.451 1.00 0.00 H new ATOM 0 HE ARG A 62 -4.440 1.159 12.592 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -7.159 0.092 10.608 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -7.800 -0.979 11.858 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -5.269 -0.221 14.192 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -6.735 -1.155 13.878 1.00 0.00 H new ATOM 891 N CYS A 63 -4.285 -1.297 6.846 1.00 0.00 N ATOM 892 CA CYS A 63 -5.286 -1.542 5.815 1.00 0.00 C ATOM 893 C CYS A 63 -5.374 -3.030 5.486 1.00 0.00 C ATOM 894 O CYS A 63 -6.338 -3.483 4.868 1.00 0.00 O ATOM 895 CB CYS A 63 -4.951 -0.748 4.550 1.00 0.00 C ATOM 896 SG CYS A 63 -5.622 0.945 4.536 1.00 0.00 S ATOM 0 H CYS A 63 -3.473 -0.768 6.528 1.00 0.00 H new ATOM 0 HA CYS A 63 -6.253 -1.214 6.197 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -3.868 -0.699 4.441 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -5.335 -1.287 3.683 1.00 0.00 H new ATOM 901 N ILE A 64 -4.363 -3.783 5.903 1.00 0.00 N ATOM 902 CA ILE A 64 -4.327 -5.219 5.655 1.00 0.00 C ATOM 903 C ILE A 64 -5.442 -5.936 6.410 1.00 0.00 C ATOM 904 O ILE A 64 -6.095 -6.828 5.871 1.00 0.00 O ATOM 905 CB ILE A 64 -2.972 -5.828 6.063 1.00 0.00 C ATOM 906 CG1 ILE A 64 -1.845 -5.230 5.219 1.00 0.00 C ATOM 907 CG2 ILE A 64 -3.006 -7.342 5.916 1.00 0.00 C ATOM 908 CD1 ILE A 64 -1.891 -5.648 3.766 1.00 0.00 C ATOM 0 H ILE A 64 -3.557 -3.423 6.414 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.470 -5.357 4.583 1.00 0.00 H new ATOM 0 HB ILE A 64 -2.783 -5.589 7.109 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -1.896 -4.143 5.278 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -0.886 -5.528 5.644 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.042 -7.758 6.208 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -3.787 -7.752 6.556 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -3.214 -7.602 4.878 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -1.063 -5.187 3.228 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -1.809 -6.733 3.697 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -2.834 -5.326 3.325 1.00 0.00 H new ATOM 920 N GLU A 65 -5.654 -5.536 7.660 1.00 0.00 N ATOM 921 CA GLU A 65 -6.691 -6.140 8.488 1.00 0.00 C ATOM 922 C GLU A 65 -7.979 -5.324 8.428 1.00 0.00 C ATOM 923 O GLU A 65 -9.079 -5.877 8.447 1.00 0.00 O ATOM 924 CB GLU A 65 -6.214 -6.255 9.938 1.00 0.00 C ATOM 925 CG GLU A 65 -5.679 -4.953 10.508 1.00 0.00 C ATOM 926 CD GLU A 65 -5.585 -4.973 12.021 1.00 0.00 C ATOM 927 OE1 GLU A 65 -6.524 -5.485 12.666 1.00 0.00 O ATOM 928 OE2 GLU A 65 -4.574 -4.477 12.560 1.00 0.00 O ATOM 0 H GLU A 65 -5.122 -4.797 8.121 1.00 0.00 H new ATOM 0 HA GLU A 65 -6.895 -7.138 8.100 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -7.042 -6.600 10.558 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -5.434 -7.015 9.996 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -4.692 -4.756 10.089 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -6.326 -4.132 10.199 1.00 0.00 H new ATOM 935 N LEU A 66 -7.834 -4.006 8.357 1.00 0.00 N ATOM 936 CA LEU A 66 -8.985 -3.112 8.295 1.00 0.00 C ATOM 937 C LEU A 66 -9.830 -3.397 7.057 1.00 0.00 C ATOM 938 O LEU A 66 -11.059 -3.415 7.123 1.00 0.00 O ATOM 939 CB LEU A 66 -8.523 -1.653 8.286 1.00 0.00 C ATOM 940 CG LEU A 66 -9.593 -0.613 7.951 1.00 0.00 C ATOM 941 CD1 LEU A 66 -10.289 -0.137 9.216 1.00 0.00 C ATOM 942 CD2 LEU A 66 -8.978 0.562 7.204 1.00 0.00 C ATOM 0 H LEU A 66 -6.931 -3.532 8.341 1.00 0.00 H new ATOM 0 HA LEU A 66 -9.598 -3.287 9.179 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.110 -1.417 9.267 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.711 -1.554 7.566 1.00 0.00 H new ATOM 0 HG LEU A 66 -10.337 -1.080 7.305 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.047 0.603 8.958 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.763 -0.984 9.712 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -9.557 0.313 9.887 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.753 1.293 6.973 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.213 1.028 7.825 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.526 0.208 6.277 1.00 0.00 H new ATOM 954 N SER A 67 -9.162 -3.621 5.930 1.00 0.00 N ATOM 955 CA SER A 67 -9.852 -3.904 4.677 1.00 0.00 C ATOM 956 C SER A 67 -11.118 -4.718 4.925 1.00 0.00 C ATOM 957 O SER A 67 -12.158 -4.470 4.317 1.00 0.00 O ATOM 958 CB SER A 67 -8.927 -4.660 3.720 1.00 0.00 C ATOM 959 OG SER A 67 -9.604 -5.011 2.526 1.00 0.00 O ATOM 0 H SER A 67 -8.145 -3.612 5.859 1.00 0.00 H new ATOM 0 HA SER A 67 -10.134 -2.953 4.225 1.00 0.00 H new ATOM 0 HB2 SER A 67 -8.061 -4.042 3.482 1.00 0.00 H new ATOM 0 HB3 SER A 67 -8.552 -5.560 4.207 1.00 0.00 H new ATOM 0 HG SER A 67 -8.991 -5.491 1.931 1.00 0.00 H new ATOM 965 N GLY A 68 -11.022 -5.692 5.825 1.00 0.00 N ATOM 966 CA GLY A 68 -12.166 -6.528 6.139 1.00 0.00 C ATOM 967 C GLY A 68 -13.433 -5.722 6.347 1.00 0.00 C ATOM 968 O GLY A 68 -13.393 -4.535 6.672 1.00 0.00 O ATOM 0 H GLY A 68 -10.172 -5.917 6.342 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -12.322 -7.243 5.331 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -11.954 -7.105 7.039 1.00 0.00 H new ATOM 972 N PRO A 69 -14.590 -6.373 6.156 1.00 0.00 N ATOM 973 CA PRO A 69 -15.897 -5.728 6.318 1.00 0.00 C ATOM 974 C PRO A 69 -16.207 -5.404 7.775 1.00 0.00 C ATOM 975 O PRO A 69 -17.246 -4.821 8.084 1.00 0.00 O ATOM 976 CB PRO A 69 -16.877 -6.774 5.782 1.00 0.00 C ATOM 977 CG PRO A 69 -16.176 -8.077 5.959 1.00 0.00 C ATOM 978 CD PRO A 69 -14.713 -7.788 5.767 1.00 0.00 C ATOM 0 HA PRO A 69 -15.947 -4.771 5.798 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -17.818 -6.753 6.332 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -17.116 -6.592 4.734 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -16.366 -8.491 6.949 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -16.527 -8.811 5.234 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -14.091 -8.431 6.390 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -14.404 -7.949 4.734 1.00 0.00 H new ATOM 986 N SER A 70 -15.298 -5.784 8.667 1.00 0.00 N ATOM 987 CA SER A 70 -15.476 -5.536 10.093 1.00 0.00 C ATOM 988 C SER A 70 -16.854 -6.000 10.557 1.00 0.00 C ATOM 989 O SER A 70 -17.521 -5.317 11.334 1.00 0.00 O ATOM 990 CB SER A 70 -15.296 -4.048 10.400 1.00 0.00 C ATOM 991 OG SER A 70 -13.933 -3.670 10.307 1.00 0.00 O ATOM 0 H SER A 70 -14.431 -6.265 8.428 1.00 0.00 H new ATOM 0 HA SER A 70 -14.719 -6.105 10.633 1.00 0.00 H new ATOM 0 HB2 SER A 70 -15.889 -3.455 9.704 1.00 0.00 H new ATOM 0 HB3 SER A 70 -15.669 -3.832 11.401 1.00 0.00 H new ATOM 0 HG SER A 70 -13.844 -2.714 10.506 1.00 0.00 H new ATOM 997 N SER A 71 -17.273 -7.165 10.074 1.00 0.00 N ATOM 998 CA SER A 71 -18.573 -7.719 10.435 1.00 0.00 C ATOM 999 C SER A 71 -18.865 -7.497 11.915 1.00 0.00 C ATOM 1000 O SER A 71 -19.930 -7.002 12.282 1.00 0.00 O ATOM 1001 CB SER A 71 -18.621 -9.213 10.112 1.00 0.00 C ATOM 1002 OG SER A 71 -18.250 -9.457 8.766 1.00 0.00 O ATOM 0 H SER A 71 -16.731 -7.744 9.432 1.00 0.00 H new ATOM 0 HA SER A 71 -19.336 -7.204 9.851 1.00 0.00 H new ATOM 0 HB2 SER A 71 -17.952 -9.754 10.781 1.00 0.00 H new ATOM 0 HB3 SER A 71 -19.626 -9.594 10.290 1.00 0.00 H new ATOM 0 HG SER A 71 -18.287 -10.420 8.586 1.00 0.00 H new ATOM 1008 N GLY A 72 -17.910 -7.868 12.763 1.00 0.00 N ATOM 1009 CA GLY A 72 -18.084 -7.703 14.194 1.00 0.00 C ATOM 1010 C GLY A 72 -18.878 -6.459 14.542 1.00 0.00 C ATOM 1011 O GLY A 72 -18.469 -5.718 15.435 1.00 0.00 O ATOM 0 H GLY A 72 -17.019 -8.280 12.484 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -18.591 -8.579 14.599 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -17.106 -7.652 14.672 1.00 0.00 H new TER 1015 GLY A 72 HETATM 1016 ZN ZN A 201 10.921 4.298 6.455 1.00 0.00 ZN HETATM 1017 ZN ZN A 401 -3.938 2.482 5.191 1.00 0.00 ZN