USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 362 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 2 HIS : no HD1:sc= -0.2 X(o=-0.24,f=-0.038) USER MOD Set 2.2: A 7 ASN : amide:sc= -0.0385 K(o=-0.24,f=-3.7!) USER MOD Single : A 1 VAL N :NH3+ -160:sc=-0.00759 (180deg=-0.373) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0.507 K(o=0.51,f=-3.8!) USER MOD Single : A 14 ASN : amide:sc= -1.35! C(o=-1.4!,f=-1.8!) USER MOD Single : A 18 LYS NZ :NH3+ 178:sc= 1.71 (180deg=1.71) USER MOD Single : A 22 LYS NZ :NH3+ -127:sc= 1.25 (180deg=-0.00692) USER MOD Single : A 24 HIS : no HD1:sc= -0.153 X(o=-0.15,f=-0.38) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -122:sc= -0.015 (180deg=-0.0782) USER MOD Single : A 35 HIS : no HE2:sc= -0.521 X(o=-0.52,f=-0.72) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0795 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot -160:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 19.020 18.531 30.198 1.00 0.00 N ATOM 2 CA VAL A 1 19.778 17.291 30.483 1.00 0.00 C ATOM 3 C VAL A 1 21.264 17.437 30.188 1.00 0.00 C ATOM 4 O VAL A 1 22.093 17.375 31.090 1.00 0.00 O ATOM 5 CB VAL A 1 19.156 16.050 29.811 1.00 0.00 C ATOM 6 CG1 VAL A 1 19.974 14.770 30.036 1.00 0.00 C ATOM 7 CG2 VAL A 1 17.759 15.787 30.385 1.00 0.00 C ATOM 0 H1 VAL A 1 18.116 18.511 30.712 1.00 0.00 H new ATOM 0 H2 VAL A 1 19.575 19.355 30.505 1.00 0.00 H new ATOM 0 H3 VAL A 1 18.836 18.598 29.177 1.00 0.00 H new ATOM 0 HA VAL A 1 19.698 17.123 31.557 1.00 0.00 H new ATOM 0 HB VAL A 1 19.128 16.273 28.745 1.00 0.00 H new ATOM 0 HG11 VAL A 1 19.484 13.933 29.539 1.00 0.00 H new ATOM 0 HG12 VAL A 1 20.975 14.901 29.625 1.00 0.00 H new ATOM 0 HG13 VAL A 1 20.044 14.566 31.104 1.00 0.00 H new ATOM 0 HG21 VAL A 1 17.328 14.909 29.905 1.00 0.00 H new ATOM 0 HG22 VAL A 1 17.833 15.613 31.459 1.00 0.00 H new ATOM 0 HG23 VAL A 1 17.121 16.652 30.201 1.00 0.00 H new ATOM 19 N HIS A 2 21.635 17.602 28.925 1.00 0.00 N ATOM 20 CA HIS A 2 23.031 17.530 28.454 1.00 0.00 C ATOM 21 C HIS A 2 23.859 18.814 28.652 1.00 0.00 C ATOM 22 O HIS A 2 24.526 19.289 27.735 1.00 0.00 O ATOM 23 CB HIS A 2 23.111 16.919 27.039 1.00 0.00 C ATOM 24 CG HIS A 2 22.544 17.725 25.894 1.00 0.00 C ATOM 25 ND1 HIS A 2 22.447 17.265 24.579 1.00 0.00 N ATOM 26 CD2 HIS A 2 22.042 18.991 25.953 1.00 0.00 C ATOM 27 CE1 HIS A 2 21.877 18.264 23.884 1.00 0.00 C ATOM 28 NE2 HIS A 2 21.628 19.309 24.684 1.00 0.00 N ATOM 0 H HIS A 2 20.969 17.794 28.177 1.00 0.00 H new ATOM 0 HA HIS A 2 23.540 16.836 29.123 1.00 0.00 H new ATOM 0 HB2 HIS A 2 24.159 16.716 26.820 1.00 0.00 H new ATOM 0 HB3 HIS A 2 22.598 15.958 27.059 1.00 0.00 H new ATOM 0 HD2 HIS A 2 21.982 19.621 26.828 1.00 0.00 H new ATOM 0 HE1 HIS A 2 21.651 18.229 22.828 1.00 0.00 H new ATOM 0 HE2 HIS A 2 21.203 20.191 24.398 1.00 0.00 H new ATOM 36 N LYS A 3 23.890 19.344 29.882 1.00 0.00 N ATOM 37 CA LYS A 3 24.735 20.487 30.315 1.00 0.00 C ATOM 38 C LYS A 3 26.236 20.154 30.399 1.00 0.00 C ATOM 39 O LYS A 3 26.916 20.489 31.367 1.00 0.00 O ATOM 40 CB LYS A 3 24.143 21.171 31.566 1.00 0.00 C ATOM 41 CG LYS A 3 23.593 20.236 32.659 1.00 0.00 C ATOM 42 CD LYS A 3 24.568 19.176 33.191 1.00 0.00 C ATOM 43 CE LYS A 3 25.601 19.779 34.149 1.00 0.00 C ATOM 44 NZ LYS A 3 26.477 18.739 34.736 1.00 0.00 N1+ ATOM 0 H LYS A 3 23.309 18.982 30.638 1.00 0.00 H new ATOM 0 HA LYS A 3 24.704 21.236 29.523 1.00 0.00 H new ATOM 0 HB2 LYS A 3 24.915 21.799 32.010 1.00 0.00 H new ATOM 0 HB3 LYS A 3 23.339 21.833 31.246 1.00 0.00 H new ATOM 0 HG2 LYS A 3 23.259 20.847 33.497 1.00 0.00 H new ATOM 0 HG3 LYS A 3 22.713 19.727 32.265 1.00 0.00 H new ATOM 0 HD2 LYS A 3 24.009 18.394 33.705 1.00 0.00 H new ATOM 0 HD3 LYS A 3 25.082 18.703 32.354 1.00 0.00 H new ATOM 0 HE2 LYS A 3 26.210 20.509 33.615 1.00 0.00 H new ATOM 0 HE3 LYS A 3 25.088 20.315 34.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 27.163 19.185 35.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 25.898 18.057 35.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 26.986 18.244 33.976 1.00 0.00 H new ATOM 58 N MET A 4 26.716 19.441 29.386 1.00 0.00 N ATOM 59 CA MET A 4 28.009 18.778 29.262 1.00 0.00 C ATOM 60 C MET A 4 28.588 19.162 27.892 1.00 0.00 C ATOM 61 O MET A 4 28.563 18.384 26.936 1.00 0.00 O ATOM 62 CB MET A 4 27.822 17.253 29.430 1.00 0.00 C ATOM 63 CG MET A 4 27.006 16.893 30.679 1.00 0.00 C ATOM 64 SD MET A 4 26.883 15.121 31.043 1.00 0.00 S ATOM 65 CE MET A 4 25.859 15.189 32.539 1.00 0.00 C ATOM 0 H MET A 4 26.153 19.299 28.548 1.00 0.00 H new ATOM 0 HA MET A 4 28.709 19.091 30.037 1.00 0.00 H new ATOM 0 HB2 MET A 4 27.324 16.852 28.547 1.00 0.00 H new ATOM 0 HB3 MET A 4 28.800 16.775 29.489 1.00 0.00 H new ATOM 0 HG2 MET A 4 27.450 17.393 31.539 1.00 0.00 H new ATOM 0 HG3 MET A 4 25.999 17.294 30.562 1.00 0.00 H new ATOM 0 HE1 MET A 4 25.681 14.178 32.905 1.00 0.00 H new ATOM 0 HE2 MET A 4 26.374 15.767 33.306 1.00 0.00 H new ATOM 0 HE3 MET A 4 24.906 15.663 32.306 1.00 0.00 H new ATOM 75 N ALA A 5 28.978 20.432 27.769 1.00 0.00 N ATOM 76 CA ALA A 5 29.364 21.123 26.537 1.00 0.00 C ATOM 77 C ALA A 5 28.334 21.079 25.377 1.00 0.00 C ATOM 78 O ALA A 5 28.717 21.247 24.216 1.00 0.00 O ATOM 79 CB ALA A 5 30.780 20.701 26.137 1.00 0.00 C ATOM 0 H ALA A 5 29.037 21.046 28.581 1.00 0.00 H new ATOM 0 HA ALA A 5 29.367 22.188 26.767 1.00 0.00 H new ATOM 0 HB1 ALA A 5 31.068 21.215 25.220 1.00 0.00 H new ATOM 0 HB2 ALA A 5 31.476 20.963 26.934 1.00 0.00 H new ATOM 0 HB3 ALA A 5 30.806 19.624 25.972 1.00 0.00 H new ATOM 85 N LYS A 6 27.032 20.899 25.663 1.00 0.00 N ATOM 86 CA LYS A 6 25.937 20.916 24.661 1.00 0.00 C ATOM 87 C LYS A 6 24.808 21.906 24.997 1.00 0.00 C ATOM 88 O LYS A 6 23.773 21.903 24.327 1.00 0.00 O ATOM 89 CB LYS A 6 25.419 19.485 24.428 1.00 0.00 C ATOM 90 CG LYS A 6 26.475 18.549 23.823 1.00 0.00 C ATOM 91 CD LYS A 6 25.956 17.105 23.783 1.00 0.00 C ATOM 92 CE LYS A 6 27.032 16.153 23.256 1.00 0.00 C ATOM 93 NZ LYS A 6 27.208 16.282 21.793 1.00 0.00 N1+ ATOM 0 H LYS A 6 26.699 20.734 26.613 1.00 0.00 H new ATOM 0 HA LYS A 6 26.356 21.291 23.727 1.00 0.00 H new ATOM 0 HB2 LYS A 6 25.077 19.071 25.376 1.00 0.00 H new ATOM 0 HB3 LYS A 6 24.554 19.522 23.766 1.00 0.00 H new ATOM 0 HG2 LYS A 6 26.727 18.879 22.815 1.00 0.00 H new ATOM 0 HG3 LYS A 6 27.391 18.596 24.412 1.00 0.00 H new ATOM 0 HD2 LYS A 6 25.650 16.797 24.783 1.00 0.00 H new ATOM 0 HD3 LYS A 6 25.072 17.049 23.147 1.00 0.00 H new ATOM 0 HE2 LYS A 6 27.978 16.361 23.756 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.761 15.126 23.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 27.945 15.622 21.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 26.312 16.060 21.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 27.491 17.256 21.562 1.00 0.00 H new ATOM 107 N ASN A 7 25.039 22.770 25.998 1.00 0.00 N ATOM 108 CA ASN A 7 24.190 23.914 26.369 1.00 0.00 C ATOM 109 C ASN A 7 24.953 25.245 26.470 1.00 0.00 C ATOM 110 O ASN A 7 24.374 26.316 26.289 1.00 0.00 O ATOM 111 CB ASN A 7 23.503 23.621 27.711 1.00 0.00 C ATOM 112 CG ASN A 7 22.449 22.549 27.599 1.00 0.00 C ATOM 113 OD1 ASN A 7 22.463 21.555 28.302 1.00 0.00 O ATOM 114 ND2 ASN A 7 21.488 22.715 26.731 1.00 0.00 N ATOM 0 H ASN A 7 25.860 22.687 26.598 1.00 0.00 H new ATOM 0 HA ASN A 7 23.461 24.033 25.568 1.00 0.00 H new ATOM 0 HB2 ASN A 7 24.253 23.314 28.440 1.00 0.00 H new ATOM 0 HB3 ASN A 7 23.047 24.536 28.089 1.00 0.00 H new ATOM 0 HD21 ASN A 7 20.753 22.013 26.644 1.00 0.00 H new ATOM 0 HD22 ASN A 7 21.472 23.546 26.140 1.00 0.00 H new ATOM 121 N GLN A 8 26.254 25.173 26.752 1.00 0.00 N ATOM 122 CA GLN A 8 27.169 26.306 26.900 1.00 0.00 C ATOM 123 C GLN A 8 27.931 26.590 25.599 1.00 0.00 C ATOM 124 O GLN A 8 29.108 26.948 25.616 1.00 0.00 O ATOM 125 CB GLN A 8 28.083 26.117 28.117 1.00 0.00 C ATOM 126 CG GLN A 8 28.780 24.749 28.166 1.00 0.00 C ATOM 127 CD GLN A 8 27.887 23.770 28.892 1.00 0.00 C ATOM 128 OE1 GLN A 8 27.210 22.934 28.302 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.791 23.944 30.188 1.00 0.00 N ATOM 0 H GLN A 8 26.722 24.278 26.890 1.00 0.00 H new ATOM 0 HA GLN A 8 26.581 27.202 27.096 1.00 0.00 H new ATOM 0 HB2 GLN A 8 28.841 26.900 28.115 1.00 0.00 H new ATOM 0 HB3 GLN A 8 27.494 26.246 29.025 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.985 24.394 27.156 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.740 24.833 28.676 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.366 24.647 30.652 1.00 0.00 H new ATOM 0 HE22 GLN A 8 27.141 23.377 30.732 1.00 0.00 H new ATOM 138 N PHE A 9 27.284 26.368 24.450 1.00 0.00 N ATOM 139 CA PHE A 9 27.833 26.667 23.119 1.00 0.00 C ATOM 140 C PHE A 9 29.095 25.860 22.772 1.00 0.00 C ATOM 141 O PHE A 9 29.804 26.189 21.820 1.00 0.00 O ATOM 142 CB PHE A 9 28.006 28.187 22.971 1.00 0.00 C ATOM 143 CG PHE A 9 26.712 28.934 23.274 1.00 0.00 C ATOM 144 CD1 PHE A 9 25.748 29.088 22.257 1.00 0.00 C ATOM 145 CD2 PHE A 9 26.425 29.361 24.583 1.00 0.00 C ATOM 146 CE1 PHE A 9 24.512 29.689 22.545 1.00 0.00 C ATOM 147 CE2 PHE A 9 25.190 29.961 24.884 1.00 0.00 C ATOM 148 CZ PHE A 9 24.238 30.124 23.859 1.00 0.00 C ATOM 0 H PHE A 9 26.346 25.968 24.416 1.00 0.00 H new ATOM 0 HA PHE A 9 27.115 26.332 22.371 1.00 0.00 H new ATOM 0 HB2 PHE A 9 28.791 28.531 23.644 1.00 0.00 H new ATOM 0 HB3 PHE A 9 28.331 28.419 21.957 1.00 0.00 H new ATOM 0 HD1 PHE A 9 25.960 28.744 21.256 1.00 0.00 H new ATOM 0 HD2 PHE A 9 27.160 29.227 25.363 1.00 0.00 H new ATOM 0 HE1 PHE A 9 23.776 29.817 21.766 1.00 0.00 H new ATOM 0 HE2 PHE A 9 24.974 30.293 25.889 1.00 0.00 H new ATOM 0 HZ PHE A 9 23.288 30.587 24.081 1.00 0.00 H new ATOM 158 N GLY A 10 29.352 24.790 23.532 1.00 0.00 N ATOM 159 CA GLY A 10 30.563 23.977 23.459 1.00 0.00 C ATOM 160 C GLY A 10 31.728 24.437 24.338 1.00 0.00 C ATOM 161 O GLY A 10 32.704 23.696 24.437 1.00 0.00 O ATOM 0 H GLY A 10 28.697 24.457 24.239 1.00 0.00 H new ATOM 0 HA2 GLY A 10 30.308 22.953 23.733 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.901 23.955 22.423 1.00 0.00 H new ATOM 165 N CYS A 11 31.653 25.599 25.000 1.00 0.00 N ATOM 166 CA CYS A 11 32.782 26.207 25.676 1.00 0.00 C ATOM 167 C CYS A 11 32.815 25.775 27.146 1.00 0.00 C ATOM 168 O CYS A 11 31.770 25.689 27.793 1.00 0.00 O ATOM 169 CB CYS A 11 32.763 27.716 25.447 1.00 0.00 C ATOM 170 SG CYS A 11 31.861 28.754 26.641 1.00 0.00 S ATOM 0 H CYS A 11 30.792 26.141 25.076 1.00 0.00 H new ATOM 0 HA CYS A 11 33.724 25.855 25.256 1.00 0.00 H new ATOM 0 HB2 CYS A 11 33.796 28.062 25.418 1.00 0.00 H new ATOM 0 HB3 CYS A 11 32.339 27.898 24.460 1.00 0.00 H new ATOM 175 N PHE A 12 34.002 25.478 27.676 1.00 0.00 N ATOM 176 CA PHE A 12 34.153 25.193 29.107 1.00 0.00 C ATOM 177 C PHE A 12 35.590 25.392 29.626 1.00 0.00 C ATOM 178 O PHE A 12 36.527 25.561 28.838 1.00 0.00 O ATOM 179 CB PHE A 12 33.641 23.777 29.418 1.00 0.00 C ATOM 180 CG PHE A 12 34.632 22.652 29.179 1.00 0.00 C ATOM 181 CD1 PHE A 12 35.147 21.941 30.281 1.00 0.00 C ATOM 182 CD2 PHE A 12 35.047 22.318 27.876 1.00 0.00 C ATOM 183 CE1 PHE A 12 36.069 20.904 30.086 1.00 0.00 C ATOM 184 CE2 PHE A 12 35.975 21.277 27.680 1.00 0.00 C ATOM 185 CZ PHE A 12 36.487 20.572 28.784 1.00 0.00 C ATOM 0 H PHE A 12 34.869 25.428 27.141 1.00 0.00 H new ATOM 0 HA PHE A 12 33.545 25.924 29.641 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.327 23.745 30.461 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.754 23.590 28.813 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.830 22.197 31.281 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.654 22.859 27.028 1.00 0.00 H new ATOM 0 HE1 PHE A 12 36.458 20.360 30.934 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.294 21.020 26.681 1.00 0.00 H new ATOM 0 HZ PHE A 12 37.201 19.776 28.633 1.00 0.00 H new ATOM 195 N ALA A 13 35.771 25.342 30.953 1.00 0.00 N ATOM 196 CA ALA A 13 37.037 25.545 31.669 1.00 0.00 C ATOM 197 C ALA A 13 37.780 26.844 31.295 1.00 0.00 C ATOM 198 O ALA A 13 39.009 26.875 31.202 1.00 0.00 O ATOM 199 CB ALA A 13 37.887 24.276 31.586 1.00 0.00 C ATOM 0 H ALA A 13 34.997 25.149 31.589 1.00 0.00 H new ATOM 0 HA ALA A 13 36.802 25.713 32.720 1.00 0.00 H new ATOM 0 HB1 ALA A 13 38.825 24.431 32.119 1.00 0.00 H new ATOM 0 HB2 ALA A 13 37.346 23.445 32.039 1.00 0.00 H new ATOM 0 HB3 ALA A 13 38.096 24.046 30.541 1.00 0.00 H new ATOM 205 N ASN A 14 37.015 27.917 31.072 1.00 0.00 N ATOM 206 CA ASN A 14 37.495 29.214 30.581 1.00 0.00 C ATOM 207 C ASN A 14 38.254 29.122 29.238 1.00 0.00 C ATOM 208 O ASN A 14 39.290 29.763 29.060 1.00 0.00 O ATOM 209 CB ASN A 14 38.269 29.960 31.691 1.00 0.00 C ATOM 210 CG ASN A 14 37.411 30.444 32.840 1.00 0.00 C ATOM 211 OD1 ASN A 14 37.121 29.727 33.783 1.00 0.00 O ATOM 212 ND2 ASN A 14 36.962 31.673 32.804 1.00 0.00 N ATOM 0 H ASN A 14 36.008 27.907 31.234 1.00 0.00 H new ATOM 0 HA ASN A 14 36.621 29.819 30.339 1.00 0.00 H new ATOM 0 HB2 ASN A 14 39.041 29.299 32.085 1.00 0.00 H new ATOM 0 HB3 ASN A 14 38.778 30.816 31.248 1.00 0.00 H new ATOM 0 HD21 ASN A 14 36.375 32.024 33.561 1.00 0.00 H new ATOM 0 HD22 ASN A 14 37.199 32.280 32.019 1.00 0.00 H new ATOM 219 N VAL A 15 37.755 28.323 28.287 1.00 0.00 N ATOM 220 CA VAL A 15 38.255 28.234 26.905 1.00 0.00 C ATOM 221 C VAL A 15 37.063 28.349 25.946 1.00 0.00 C ATOM 222 O VAL A 15 35.934 28.055 26.331 1.00 0.00 O ATOM 223 CB VAL A 15 39.042 26.921 26.662 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.970 27.055 25.447 1.00 0.00 C ATOM 225 CG2 VAL A 15 39.941 26.518 27.838 1.00 0.00 C ATOM 0 H VAL A 15 36.967 27.700 28.461 1.00 0.00 H new ATOM 0 HA VAL A 15 38.954 29.051 26.725 1.00 0.00 H new ATOM 0 HB VAL A 15 38.272 26.164 26.514 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.511 26.121 25.298 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.378 27.277 24.559 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.681 27.862 25.620 1.00 0.00 H new ATOM 0 HG21 VAL A 15 40.461 25.591 27.598 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.671 27.305 28.024 1.00 0.00 H new ATOM 0 HG23 VAL A 15 39.331 26.371 28.729 1.00 0.00 H new ATOM 235 N ASP A 16 37.303 28.697 24.683 1.00 0.00 N ATOM 236 CA ASP A 16 36.321 28.659 23.600 1.00 0.00 C ATOM 237 C ASP A 16 36.585 27.375 22.851 1.00 0.00 C ATOM 238 O ASP A 16 37.675 27.162 22.312 1.00 0.00 O ATOM 239 CB ASP A 16 36.430 29.880 22.689 1.00 0.00 C ATOM 240 CG ASP A 16 35.535 31.008 23.175 1.00 0.00 C ATOM 241 OD1 ASP A 16 36.039 31.876 23.929 1.00 0.00 O ATOM 242 OD2 ASP A 16 34.346 31.010 22.797 1.00 0.00 O1- ATOM 0 H ASP A 16 38.218 29.025 24.375 1.00 0.00 H new ATOM 0 HA ASP A 16 35.304 28.687 23.990 1.00 0.00 H new ATOM 0 HB2 ASP A 16 37.465 30.221 22.656 1.00 0.00 H new ATOM 0 HB3 ASP A 16 36.152 29.604 21.672 1.00 0.00 H new ATOM 247 N VAL A 17 35.581 26.509 22.867 1.00 0.00 N ATOM 248 CA VAL A 17 35.732 25.099 22.543 1.00 0.00 C ATOM 249 C VAL A 17 34.497 24.569 21.791 1.00 0.00 C ATOM 250 O VAL A 17 33.429 25.178 21.865 1.00 0.00 O ATOM 251 CB VAL A 17 35.998 24.372 23.882 1.00 0.00 C ATOM 252 CG1 VAL A 17 36.606 22.985 23.624 1.00 0.00 C ATOM 253 CG2 VAL A 17 36.946 25.016 24.860 1.00 0.00 C ATOM 0 H VAL A 17 34.625 26.771 23.109 1.00 0.00 H new ATOM 0 HA VAL A 17 36.565 24.923 21.862 1.00 0.00 H new ATOM 0 HB VAL A 17 35.004 24.378 24.330 1.00 0.00 H new ATOM 0 HG11 VAL A 17 36.788 22.485 24.575 1.00 0.00 H new ATOM 0 HG12 VAL A 17 35.915 22.390 23.028 1.00 0.00 H new ATOM 0 HG13 VAL A 17 37.548 23.095 23.086 1.00 0.00 H new ATOM 0 HG21 VAL A 17 37.031 24.391 25.749 1.00 0.00 H new ATOM 0 HG22 VAL A 17 37.927 25.125 24.398 1.00 0.00 H new ATOM 0 HG23 VAL A 17 36.566 25.998 25.142 1.00 0.00 H new ATOM 263 N LYS A 18 34.685 23.487 21.019 1.00 0.00 N ATOM 264 CA LYS A 18 33.802 22.836 20.022 1.00 0.00 C ATOM 265 C LYS A 18 32.430 23.486 19.777 1.00 0.00 C ATOM 266 O LYS A 18 31.376 22.946 20.119 1.00 0.00 O ATOM 267 CB LYS A 18 33.797 21.294 20.180 1.00 0.00 C ATOM 268 CG LYS A 18 33.665 20.668 21.587 1.00 0.00 C ATOM 269 CD LYS A 18 32.346 20.941 22.312 1.00 0.00 C ATOM 270 CE LYS A 18 31.189 20.254 21.583 1.00 0.00 C ATOM 271 NZ LYS A 18 29.946 21.043 21.655 1.00 0.00 N1+ ATOM 0 H LYS A 18 35.568 22.981 21.083 1.00 0.00 H new ATOM 0 HA LYS A 18 34.271 23.044 19.060 1.00 0.00 H new ATOM 0 HB2 LYS A 18 32.978 20.907 19.574 1.00 0.00 H new ATOM 0 HB3 LYS A 18 34.722 20.919 19.742 1.00 0.00 H new ATOM 0 HG2 LYS A 18 33.793 19.589 21.498 1.00 0.00 H new ATOM 0 HG3 LYS A 18 34.482 21.036 22.207 1.00 0.00 H new ATOM 0 HD2 LYS A 18 32.405 20.578 23.338 1.00 0.00 H new ATOM 0 HD3 LYS A 18 32.166 22.015 22.363 1.00 0.00 H new ATOM 0 HE2 LYS A 18 31.460 20.098 20.539 1.00 0.00 H new ATOM 0 HE3 LYS A 18 31.019 19.269 22.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.196 20.559 21.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.654 21.142 22.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 30.109 21.986 21.247 1.00 0.00 H new ATOM 285 N GLY A 19 32.469 24.663 19.153 1.00 0.00 N ATOM 286 CA GLY A 19 31.298 25.468 18.780 1.00 0.00 C ATOM 287 C GLY A 19 31.469 26.960 19.080 1.00 0.00 C ATOM 288 O GLY A 19 30.970 27.795 18.329 1.00 0.00 O ATOM 0 H GLY A 19 33.349 25.102 18.882 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.101 25.339 17.716 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.424 25.095 19.314 1.00 0.00 H new ATOM 292 N ASP A 20 32.228 27.263 20.137 1.00 0.00 N ATOM 293 CA ASP A 20 32.603 28.575 20.677 1.00 0.00 C ATOM 294 C ASP A 20 31.487 29.572 21.057 1.00 0.00 C ATOM 295 O ASP A 20 30.444 29.731 20.419 1.00 0.00 O ATOM 296 CB ASP A 20 33.770 29.224 19.911 1.00 0.00 C ATOM 297 CG ASP A 20 33.594 29.369 18.401 1.00 0.00 C ATOM 298 OD1 ASP A 20 33.077 30.407 17.927 1.00 0.00 O ATOM 299 OD2 ASP A 20 34.087 28.479 17.663 1.00 0.00 O1- ATOM 0 H ASP A 20 32.639 26.515 20.696 1.00 0.00 H new ATOM 0 HA ASP A 20 32.956 28.297 21.670 1.00 0.00 H new ATOM 0 HB2 ASP A 20 33.946 30.214 20.331 1.00 0.00 H new ATOM 0 HB3 ASP A 20 34.669 28.636 20.095 1.00 0.00 H new ATOM 304 N CYS A 21 31.763 30.305 22.134 1.00 0.00 N ATOM 305 CA CYS A 21 30.971 31.427 22.618 1.00 0.00 C ATOM 306 C CYS A 21 31.172 32.663 21.731 1.00 0.00 C ATOM 307 O CYS A 21 30.238 33.445 21.535 1.00 0.00 O ATOM 308 CB CYS A 21 31.435 31.700 24.054 1.00 0.00 C ATOM 309 SG CYS A 21 30.561 32.976 24.991 1.00 0.00 S ATOM 0 H CYS A 21 32.581 30.123 22.716 1.00 0.00 H new ATOM 0 HA CYS A 21 29.906 31.195 22.590 1.00 0.00 H new ATOM 0 HB2 CYS A 21 31.365 30.767 24.612 1.00 0.00 H new ATOM 0 HB3 CYS A 21 32.490 31.972 24.020 1.00 0.00 H new ATOM 314 N LYS A 22 32.368 32.808 21.134 1.00 0.00 N ATOM 315 CA LYS A 22 32.692 33.853 20.149 1.00 0.00 C ATOM 316 C LYS A 22 31.611 33.970 19.065 1.00 0.00 C ATOM 317 O LYS A 22 31.060 35.065 18.909 1.00 0.00 O ATOM 318 CB LYS A 22 34.087 33.577 19.554 1.00 0.00 C ATOM 319 CG LYS A 22 34.587 34.692 18.614 1.00 0.00 C ATOM 320 CD LYS A 22 35.041 35.976 19.330 1.00 0.00 C ATOM 321 CE LYS A 22 36.418 35.777 19.979 1.00 0.00 C ATOM 322 NZ LYS A 22 36.885 36.971 20.726 1.00 0.00 N1+ ATOM 0 H LYS A 22 33.154 32.187 21.328 1.00 0.00 H new ATOM 0 HA LYS A 22 32.715 34.820 20.652 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.802 33.451 20.367 1.00 0.00 H new ATOM 0 HB3 LYS A 22 34.059 32.636 19.005 1.00 0.00 H new ATOM 0 HG2 LYS A 22 35.419 34.307 18.025 1.00 0.00 H new ATOM 0 HG3 LYS A 22 33.790 34.944 17.914 1.00 0.00 H new ATOM 0 HD2 LYS A 22 35.085 36.800 18.617 1.00 0.00 H new ATOM 0 HD3 LYS A 22 34.311 36.252 20.091 1.00 0.00 H new ATOM 0 HE2 LYS A 22 36.374 34.925 20.658 1.00 0.00 H new ATOM 0 HE3 LYS A 22 37.146 35.531 19.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 37.835 37.237 20.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 36.229 37.761 20.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 36.919 36.753 21.742 1.00 0.00 H new ATOM 336 N ARG A 23 31.240 32.876 18.377 1.00 0.00 N ATOM 337 CA ARG A 23 30.159 32.876 17.373 1.00 0.00 C ATOM 338 C ARG A 23 28.761 33.146 17.903 1.00 0.00 C ATOM 339 O ARG A 23 27.983 33.787 17.198 1.00 0.00 O ATOM 340 CB ARG A 23 30.165 31.536 16.635 1.00 0.00 C ATOM 341 CG ARG A 23 31.191 31.613 15.512 1.00 0.00 C ATOM 342 CD ARG A 23 31.251 30.319 14.715 1.00 0.00 C ATOM 343 NE ARG A 23 31.927 29.217 15.416 1.00 0.00 N ATOM 344 CZ ARG A 23 32.121 28.005 14.923 1.00 0.00 C ATOM 345 NH1 ARG A 23 31.658 27.624 13.762 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 32.821 27.143 15.590 1.00 0.00 N ATOM 0 H ARG A 23 31.681 31.965 18.501 1.00 0.00 H new ATOM 0 HA ARG A 23 30.380 33.716 16.715 1.00 0.00 H new ATOM 0 HB2 ARG A 23 30.413 30.726 17.321 1.00 0.00 H new ATOM 0 HB3 ARG A 23 29.176 31.320 16.231 1.00 0.00 H new ATOM 0 HG2 ARG A 23 30.941 32.439 14.846 1.00 0.00 H new ATOM 0 HG3 ARG A 23 32.174 31.828 15.931 1.00 0.00 H new ATOM 0 HD2 ARG A 23 30.236 30.010 14.466 1.00 0.00 H new ATOM 0 HD3 ARG A 23 31.766 30.508 13.773 1.00 0.00 H new ATOM 0 HE ARG A 23 32.274 29.402 16.357 1.00 0.00 H new ATOM 0 HH11 ARG A 23 31.118 28.274 13.190 1.00 0.00 H new ATOM 0 HH12 ARG A 23 31.836 26.677 13.428 1.00 0.00 H new ATOM 0 HH21 ARG A 23 33.221 27.400 16.493 1.00 0.00 H new ATOM 0 HH22 ARG A 23 32.972 26.208 15.213 1.00 0.00 H new ATOM 360 N HIS A 24 28.436 32.714 19.118 1.00 0.00 N ATOM 361 CA HIS A 24 27.144 33.032 19.729 1.00 0.00 C ATOM 362 C HIS A 24 27.005 34.544 19.955 1.00 0.00 C ATOM 363 O HIS A 24 26.077 35.169 19.448 1.00 0.00 O ATOM 364 CB HIS A 24 26.966 32.227 21.019 1.00 0.00 C ATOM 365 CG HIS A 24 25.821 32.743 21.844 1.00 0.00 C ATOM 366 ND1 HIS A 24 24.484 32.778 21.444 1.00 0.00 N ATOM 367 CD2 HIS A 24 25.958 33.421 23.016 1.00 0.00 C ATOM 368 CE1 HIS A 24 23.837 33.440 22.416 1.00 0.00 C ATOM 369 NE2 HIS A 24 24.696 33.847 23.364 1.00 0.00 N ATOM 0 H HIS A 24 29.048 32.143 19.701 1.00 0.00 H new ATOM 0 HA HIS A 24 26.342 32.745 19.049 1.00 0.00 H new ATOM 0 HB2 HIS A 24 26.794 31.179 20.773 1.00 0.00 H new ATOM 0 HB3 HIS A 24 27.884 32.270 21.604 1.00 0.00 H new ATOM 0 HD2 HIS A 24 26.873 33.591 23.563 1.00 0.00 H new ATOM 0 HE1 HIS A 24 22.772 33.620 22.433 1.00 0.00 H new ATOM 0 HE2 HIS A 24 24.455 34.381 24.199 1.00 0.00 H new ATOM 377 N CYS A 25 27.984 35.163 20.615 1.00 0.00 N ATOM 378 CA CYS A 25 27.953 36.600 20.892 1.00 0.00 C ATOM 379 C CYS A 25 28.112 37.458 19.623 1.00 0.00 C ATOM 380 O CYS A 25 27.553 38.555 19.555 1.00 0.00 O ATOM 381 CB CYS A 25 29.016 36.902 21.945 1.00 0.00 C ATOM 382 SG CYS A 25 28.549 36.361 23.611 1.00 0.00 S ATOM 0 H CYS A 25 28.814 34.688 20.970 1.00 0.00 H new ATOM 0 HA CYS A 25 26.971 36.871 21.279 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.948 36.414 21.660 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.209 37.975 21.960 1.00 0.00 H new ATOM 387 N LYS A 26 28.769 36.941 18.568 1.00 0.00 N ATOM 388 CA LYS A 26 28.861 37.594 17.251 1.00 0.00 C ATOM 389 C LYS A 26 27.478 37.851 16.626 1.00 0.00 C ATOM 390 O LYS A 26 27.340 38.800 15.855 1.00 0.00 O ATOM 391 CB LYS A 26 29.755 36.741 16.323 1.00 0.00 C ATOM 392 CG LYS A 26 30.215 37.422 15.020 1.00 0.00 C ATOM 393 CD LYS A 26 31.127 38.646 15.244 1.00 0.00 C ATOM 394 CE LYS A 26 30.474 39.956 14.789 1.00 0.00 C ATOM 395 NZ LYS A 26 30.542 40.128 13.318 1.00 0.00 N1+ ATOM 0 H LYS A 26 29.257 36.046 18.608 1.00 0.00 H new ATOM 0 HA LYS A 26 29.314 38.576 17.384 1.00 0.00 H new ATOM 0 HB2 LYS A 26 30.639 36.436 16.882 1.00 0.00 H new ATOM 0 HB3 LYS A 26 29.213 35.832 16.063 1.00 0.00 H new ATOM 0 HG2 LYS A 26 30.746 36.693 14.408 1.00 0.00 H new ATOM 0 HG3 LYS A 26 29.337 37.734 14.455 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.380 38.718 16.302 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.062 38.502 14.702 1.00 0.00 H new ATOM 0 HE2 LYS A 26 29.432 39.972 15.108 1.00 0.00 H new ATOM 0 HE3 LYS A 26 30.969 40.796 15.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 30.089 41.026 13.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 31.537 40.139 13.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 30.047 39.340 12.853 1.00 0.00 H new ATOM 409 N ALA A 27 26.441 37.085 16.997 1.00 0.00 N ATOM 410 CA ALA A 27 25.063 37.309 16.548 1.00 0.00 C ATOM 411 C ALA A 27 24.435 38.584 17.147 1.00 0.00 C ATOM 412 O ALA A 27 23.597 39.219 16.500 1.00 0.00 O ATOM 413 CB ALA A 27 24.225 36.076 16.905 1.00 0.00 C ATOM 0 H ALA A 27 26.539 36.286 17.623 1.00 0.00 H new ATOM 0 HA ALA A 27 25.080 37.461 15.469 1.00 0.00 H new ATOM 0 HB1 ALA A 27 23.197 36.228 16.577 1.00 0.00 H new ATOM 0 HB2 ALA A 27 24.639 35.199 16.408 1.00 0.00 H new ATOM 0 HB3 ALA A 27 24.243 35.924 17.984 1.00 0.00 H new ATOM 419 N GLU A 28 24.880 38.989 18.342 1.00 0.00 N ATOM 420 CA GLU A 28 24.510 40.244 19.022 1.00 0.00 C ATOM 421 C GLU A 28 25.527 41.381 18.760 1.00 0.00 C ATOM 422 O GLU A 28 25.493 42.424 19.421 1.00 0.00 O ATOM 423 CB GLU A 28 24.324 40.014 20.537 1.00 0.00 C ATOM 424 CG GLU A 28 23.502 38.774 20.929 1.00 0.00 C ATOM 425 CD GLU A 28 22.709 38.980 22.235 1.00 0.00 C ATOM 426 OE1 GLU A 28 21.503 38.634 22.268 1.00 0.00 O ATOM 427 OE2 GLU A 28 23.250 39.502 23.243 1.00 0.00 O1- ATOM 0 H GLU A 28 25.536 38.430 18.888 1.00 0.00 H new ATOM 0 HA GLU A 28 23.559 40.565 18.598 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.309 39.934 20.997 1.00 0.00 H new ATOM 0 HB3 GLU A 28 23.844 40.895 20.963 1.00 0.00 H new ATOM 0 HG2 GLU A 28 22.810 38.531 20.122 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.170 37.921 21.044 1.00 0.00 H new ATOM 434 N ASP A 29 26.455 41.157 17.819 1.00 0.00 N ATOM 435 CA ASP A 29 27.630 41.983 17.498 1.00 0.00 C ATOM 436 C ASP A 29 28.584 42.232 18.683 1.00 0.00 C ATOM 437 O ASP A 29 29.254 43.267 18.768 1.00 0.00 O ATOM 438 CB ASP A 29 27.224 43.242 16.721 1.00 0.00 C ATOM 439 CG ASP A 29 28.366 43.727 15.828 1.00 0.00 C ATOM 440 OD1 ASP A 29 28.686 43.011 14.850 1.00 0.00 O ATOM 441 OD2 ASP A 29 28.905 44.835 16.042 1.00 0.00 O1- ATOM 0 H ASP A 29 26.401 40.334 17.218 1.00 0.00 H new ATOM 0 HA ASP A 29 28.252 41.393 16.825 1.00 0.00 H new ATOM 0 HB2 ASP A 29 26.346 43.030 16.111 1.00 0.00 H new ATOM 0 HB3 ASP A 29 26.944 44.030 17.420 1.00 0.00 H new ATOM 446 N LYS A 30 28.649 41.269 19.610 1.00 0.00 N ATOM 447 CA LYS A 30 29.521 41.279 20.791 1.00 0.00 C ATOM 448 C LYS A 30 30.660 40.262 20.674 1.00 0.00 C ATOM 449 O LYS A 30 30.579 39.289 19.921 1.00 0.00 O ATOM 450 CB LYS A 30 28.715 40.933 22.057 1.00 0.00 C ATOM 451 CG LYS A 30 27.523 41.832 22.378 1.00 0.00 C ATOM 452 CD LYS A 30 27.944 43.260 22.739 1.00 0.00 C ATOM 453 CE LYS A 30 26.709 44.146 22.917 1.00 0.00 C ATOM 454 NZ LYS A 30 26.001 44.338 21.632 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.073 40.429 19.556 1.00 0.00 H new ATOM 0 HA LYS A 30 29.940 42.283 20.857 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.353 39.909 21.961 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.395 40.952 22.909 1.00 0.00 H new ATOM 0 HG2 LYS A 30 26.852 41.861 21.519 1.00 0.00 H new ATOM 0 HG3 LYS A 30 26.961 41.402 23.207 1.00 0.00 H new ATOM 0 HD2 LYS A 30 28.531 43.253 23.658 1.00 0.00 H new ATOM 0 HD3 LYS A 30 28.583 43.668 21.956 1.00 0.00 H new ATOM 0 HE2 LYS A 30 26.034 43.693 23.643 1.00 0.00 H new ATOM 0 HE3 LYS A 30 27.007 45.114 23.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 25.943 45.354 21.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 26.520 43.852 20.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 25.041 43.944 21.702 1.00 0.00 H new ATOM 468 N GLU A 31 31.702 40.444 21.477 1.00 0.00 N ATOM 469 CA GLU A 31 32.706 39.399 21.720 1.00 0.00 C ATOM 470 C GLU A 31 32.065 38.328 22.602 1.00 0.00 C ATOM 471 O GLU A 31 31.223 38.664 23.434 1.00 0.00 O ATOM 472 CB GLU A 31 33.911 39.944 22.492 1.00 0.00 C ATOM 473 CG GLU A 31 34.784 40.930 21.705 1.00 0.00 C ATOM 474 CD GLU A 31 35.821 40.214 20.824 1.00 0.00 C ATOM 475 OE1 GLU A 31 37.016 40.604 20.846 1.00 0.00 O ATOM 476 OE2 GLU A 31 35.469 39.232 20.132 1.00 0.00 O1- ATOM 0 H GLU A 31 31.880 41.314 21.979 1.00 0.00 H new ATOM 0 HA GLU A 31 33.038 39.013 20.756 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.553 40.438 23.396 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.530 39.106 22.811 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.148 41.556 21.079 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.297 41.593 22.401 1.00 0.00 H new ATOM 483 N GLY A 32 32.482 37.071 22.476 1.00 0.00 N ATOM 484 CA GLY A 32 32.113 36.002 23.409 1.00 0.00 C ATOM 485 C GLY A 32 33.361 35.360 24.001 1.00 0.00 C ATOM 486 O GLY A 32 34.310 35.081 23.261 1.00 0.00 O ATOM 0 H GLY A 32 33.090 36.760 21.719 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.491 36.406 24.207 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.519 35.248 22.892 1.00 0.00 H new ATOM 490 N ILE A 33 33.356 35.152 25.319 1.00 0.00 N ATOM 491 CA ILE A 33 34.396 34.443 26.067 1.00 0.00 C ATOM 492 C ILE A 33 33.753 33.559 27.138 1.00 0.00 C ATOM 493 O ILE A 33 32.702 33.871 27.703 1.00 0.00 O ATOM 494 CB ILE A 33 35.479 35.379 26.666 1.00 0.00 C ATOM 495 CG1 ILE A 33 35.022 36.802 27.051 1.00 0.00 C ATOM 496 CG2 ILE A 33 36.651 35.516 25.681 1.00 0.00 C ATOM 497 CD1 ILE A 33 34.008 36.841 28.194 1.00 0.00 C ATOM 0 H ILE A 33 32.600 35.485 25.917 1.00 0.00 H new ATOM 0 HA ILE A 33 34.931 33.813 25.356 1.00 0.00 H new ATOM 0 HB ILE A 33 35.757 34.889 27.599 1.00 0.00 H new ATOM 0 HG12 ILE A 33 35.896 37.389 27.334 1.00 0.00 H new ATOM 0 HG13 ILE A 33 34.585 37.282 26.175 1.00 0.00 H new ATOM 0 HG21 ILE A 33 37.409 36.174 26.106 1.00 0.00 H new ATOM 0 HG22 ILE A 33 37.086 34.534 25.495 1.00 0.00 H new ATOM 0 HG23 ILE A 33 36.290 35.937 24.742 1.00 0.00 H new ATOM 0 HD11 ILE A 33 33.737 37.876 28.405 1.00 0.00 H new ATOM 0 HD12 ILE A 33 33.116 36.283 27.908 1.00 0.00 H new ATOM 0 HD13 ILE A 33 34.447 36.392 29.085 1.00 0.00 H new ATOM 509 N CYS A 34 34.379 32.424 27.417 1.00 0.00 N ATOM 510 CA CYS A 34 33.838 31.450 28.346 1.00 0.00 C ATOM 511 C CYS A 34 34.254 31.773 29.786 1.00 0.00 C ATOM 512 O CYS A 34 35.442 31.876 30.098 1.00 0.00 O ATOM 513 CB CYS A 34 34.266 30.052 27.907 1.00 0.00 C ATOM 514 SG CYS A 34 33.056 28.771 28.300 1.00 0.00 S ATOM 0 H CYS A 34 35.273 32.156 27.006 1.00 0.00 H new ATOM 0 HA CYS A 34 32.749 31.490 28.333 1.00 0.00 H new ATOM 0 HB2 CYS A 34 34.443 30.056 26.831 1.00 0.00 H new ATOM 0 HB3 CYS A 34 35.214 29.804 28.385 1.00 0.00 H new ATOM 519 N HIS A 35 33.267 31.920 30.666 1.00 0.00 N ATOM 520 CA HIS A 35 33.422 32.004 32.124 1.00 0.00 C ATOM 521 C HIS A 35 33.138 30.632 32.756 1.00 0.00 C ATOM 522 O HIS A 35 31.987 30.221 32.889 1.00 0.00 O ATOM 523 CB HIS A 35 32.488 33.084 32.686 1.00 0.00 C ATOM 524 CG HIS A 35 32.973 34.496 32.467 1.00 0.00 C ATOM 525 ND1 HIS A 35 33.369 35.365 33.485 1.00 0.00 N ATOM 526 CD2 HIS A 35 33.061 35.153 31.275 1.00 0.00 C ATOM 527 CE1 HIS A 35 33.681 36.528 32.887 1.00 0.00 C ATOM 528 NE2 HIS A 35 33.491 36.431 31.562 1.00 0.00 N ATOM 0 H HIS A 35 32.292 31.987 30.374 1.00 0.00 H new ATOM 0 HA HIS A 35 34.446 32.284 32.369 1.00 0.00 H new ATOM 0 HB2 HIS A 35 31.506 32.974 32.227 1.00 0.00 H new ATOM 0 HB3 HIS A 35 32.360 32.917 33.756 1.00 0.00 H new ATOM 0 HD1 HIS A 35 33.413 35.159 34.483 1.00 0.00 H new ATOM 0 HD2 HIS A 35 32.838 34.751 30.298 1.00 0.00 H new ATOM 0 HE1 HIS A 35 34.033 37.412 33.398 1.00 0.00 H new ATOM 536 N GLY A 36 34.185 29.895 33.135 1.00 0.00 N ATOM 537 CA GLY A 36 34.057 28.520 33.628 1.00 0.00 C ATOM 538 C GLY A 36 33.395 27.610 32.588 1.00 0.00 C ATOM 539 O GLY A 36 33.892 27.482 31.472 1.00 0.00 O ATOM 0 H GLY A 36 35.147 30.234 33.109 1.00 0.00 H new ATOM 0 HA2 GLY A 36 35.043 28.129 33.880 1.00 0.00 H new ATOM 0 HA3 GLY A 36 33.468 28.515 34.545 1.00 0.00 H new ATOM 543 N THR A 37 32.265 27.007 32.958 1.00 0.00 N ATOM 544 CA THR A 37 31.367 26.168 32.134 1.00 0.00 C ATOM 545 C THR A 37 30.255 26.945 31.407 1.00 0.00 C ATOM 546 O THR A 37 29.299 26.320 30.945 1.00 0.00 O ATOM 547 CB THR A 37 30.752 25.032 32.995 1.00 0.00 C ATOM 548 OG1 THR A 37 30.769 25.344 34.377 1.00 0.00 O ATOM 549 CG2 THR A 37 31.538 23.738 32.813 1.00 0.00 C ATOM 0 H THR A 37 31.919 27.093 33.914 1.00 0.00 H new ATOM 0 HA THR A 37 31.996 25.750 31.348 1.00 0.00 H new ATOM 0 HB THR A 37 29.722 24.917 32.659 1.00 0.00 H new ATOM 0 HG1 THR A 37 30.372 24.605 34.884 1.00 0.00 H new ATOM 0 HG21 THR A 37 31.093 22.953 33.424 1.00 0.00 H new ATOM 0 HG22 THR A 37 31.512 23.441 31.765 1.00 0.00 H new ATOM 0 HG23 THR A 37 32.572 23.894 33.120 1.00 0.00 H new ATOM 557 N LYS A 38 30.329 28.285 31.341 1.00 0.00 N ATOM 558 CA LYS A 38 29.263 29.181 30.855 1.00 0.00 C ATOM 559 C LYS A 38 29.759 30.192 29.819 1.00 0.00 C ATOM 560 O LYS A 38 30.841 30.758 29.956 1.00 0.00 O ATOM 561 CB LYS A 38 28.634 29.933 32.047 1.00 0.00 C ATOM 562 CG LYS A 38 28.172 29.029 33.204 1.00 0.00 C ATOM 563 CD LYS A 38 27.049 28.066 32.821 1.00 0.00 C ATOM 564 CE LYS A 38 25.706 28.797 32.813 1.00 0.00 C ATOM 565 NZ LYS A 38 24.650 27.966 32.204 1.00 0.00 N1+ ATOM 0 H LYS A 38 31.163 28.794 31.635 1.00 0.00 H new ATOM 0 HA LYS A 38 28.521 28.553 30.362 1.00 0.00 H new ATOM 0 HB2 LYS A 38 29.360 30.650 32.431 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.779 30.506 31.688 1.00 0.00 H new ATOM 0 HG2 LYS A 38 29.024 28.454 33.566 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.836 29.655 34.030 1.00 0.00 H new ATOM 0 HD2 LYS A 38 27.245 27.640 31.837 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.015 27.236 33.527 1.00 0.00 H new ATOM 0 HE2 LYS A 38 25.425 29.057 33.833 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.801 29.732 32.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 23.750 28.487 32.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 24.910 27.739 31.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 24.545 27.085 32.747 1.00 0.00 H new ATOM 579 N CYS A 39 28.936 30.499 28.822 1.00 0.00 N ATOM 580 CA CYS A 39 29.220 31.543 27.838 1.00 0.00 C ATOM 581 C CYS A 39 28.705 32.910 28.315 1.00 0.00 C ATOM 582 O CYS A 39 27.545 33.045 28.724 1.00 0.00 O ATOM 583 CB CYS A 39 28.607 31.119 26.503 1.00 0.00 C ATOM 584 SG CYS A 39 28.643 32.316 25.140 1.00 0.00 S ATOM 0 H CYS A 39 28.044 30.027 28.671 1.00 0.00 H new ATOM 0 HA CYS A 39 30.296 31.661 27.711 1.00 0.00 H new ATOM 0 HB2 CYS A 39 29.120 30.216 26.170 1.00 0.00 H new ATOM 0 HB3 CYS A 39 27.567 30.847 26.683 1.00 0.00 H new ATOM 589 N LYS A 40 29.551 33.942 28.218 1.00 0.00 N ATOM 590 CA LYS A 40 29.186 35.351 28.429 1.00 0.00 C ATOM 591 C LYS A 40 29.724 36.207 27.287 1.00 0.00 C ATOM 592 O LYS A 40 30.778 35.911 26.723 1.00 0.00 O ATOM 593 CB LYS A 40 29.742 35.862 29.768 1.00 0.00 C ATOM 594 CG LYS A 40 28.911 35.427 30.989 1.00 0.00 C ATOM 595 CD LYS A 40 29.536 35.834 32.337 1.00 0.00 C ATOM 596 CE LYS A 40 30.130 37.250 32.392 1.00 0.00 C ATOM 597 NZ LYS A 40 29.090 38.300 32.320 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.536 33.819 27.984 1.00 0.00 H new ATOM 0 HA LYS A 40 28.099 35.424 28.453 1.00 0.00 H new ATOM 0 HB2 LYS A 40 30.764 35.502 29.888 1.00 0.00 H new ATOM 0 HB3 LYS A 40 29.789 36.951 29.740 1.00 0.00 H new ATOM 0 HG2 LYS A 40 27.915 35.863 30.914 1.00 0.00 H new ATOM 0 HG3 LYS A 40 28.788 34.344 30.967 1.00 0.00 H new ATOM 0 HD2 LYS A 40 28.774 35.749 33.111 1.00 0.00 H new ATOM 0 HD3 LYS A 40 30.322 35.120 32.583 1.00 0.00 H new ATOM 0 HE2 LYS A 40 30.698 37.367 33.315 1.00 0.00 H new ATOM 0 HE3 LYS A 40 30.831 37.379 31.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 29.539 39.237 32.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 28.564 38.207 31.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 28.435 38.195 33.121 1.00 0.00 H new ATOM 611 N CYS A 41 29.042 37.307 26.983 1.00 0.00 N ATOM 612 CA CYS A 41 29.594 38.294 26.063 1.00 0.00 C ATOM 613 C CYS A 41 30.545 39.273 26.764 1.00 0.00 C ATOM 614 O CYS A 41 30.475 39.493 27.978 1.00 0.00 O ATOM 615 CB CYS A 41 28.506 38.991 25.243 1.00 0.00 C ATOM 616 SG CYS A 41 27.376 37.870 24.350 1.00 0.00 S ATOM 0 H CYS A 41 28.120 37.535 27.354 1.00 0.00 H new ATOM 0 HA CYS A 41 30.206 37.751 25.343 1.00 0.00 H new ATOM 0 HB2 CYS A 41 27.917 39.621 25.910 1.00 0.00 H new ATOM 0 HB3 CYS A 41 28.984 39.652 24.520 1.00 0.00 H new ATOM 621 N GLY A 42 31.452 39.864 25.988 1.00 0.00 N ATOM 622 CA GLY A 42 32.430 40.842 26.453 1.00 0.00 C ATOM 623 C GLY A 42 31.959 42.268 26.189 1.00 0.00 C ATOM 624 O GLY A 42 31.258 42.866 27.009 1.00 0.00 O ATOM 0 H GLY A 42 31.528 39.669 24.990 1.00 0.00 H new ATOM 0 HA2 GLY A 42 32.603 40.706 27.521 1.00 0.00 H new ATOM 0 HA3 GLY A 42 33.383 40.673 25.951 1.00 0.00 H new ATOM 628 N VAL A 43 32.345 42.789 25.025 1.00 0.00 N ATOM 629 CA VAL A 43 32.124 44.151 24.533 1.00 0.00 C ATOM 630 C VAL A 43 31.669 44.134 23.065 1.00 0.00 C ATOM 631 O VAL A 43 31.799 43.094 22.414 1.00 0.00 O ATOM 632 CB VAL A 43 33.444 44.960 24.643 1.00 0.00 C ATOM 633 CG1 VAL A 43 33.895 45.123 26.096 1.00 0.00 C ATOM 634 CG2 VAL A 43 34.605 44.324 23.863 1.00 0.00 C ATOM 0 H VAL A 43 32.861 42.227 24.348 1.00 0.00 H new ATOM 0 HA VAL A 43 31.345 44.614 25.139 1.00 0.00 H new ATOM 0 HB VAL A 43 33.210 45.932 24.208 1.00 0.00 H new ATOM 0 HG11 VAL A 43 34.822 45.695 26.127 1.00 0.00 H new ATOM 0 HG12 VAL A 43 33.125 45.650 26.659 1.00 0.00 H new ATOM 0 HG13 VAL A 43 34.060 44.140 26.538 1.00 0.00 H new ATOM 0 HG21 VAL A 43 35.500 44.936 23.979 1.00 0.00 H new ATOM 0 HG22 VAL A 43 34.798 43.323 24.249 1.00 0.00 H new ATOM 0 HG23 VAL A 43 34.343 44.261 22.807 1.00 0.00 H new ATOM 644 N PRO A 44 31.142 45.246 22.517 1.00 0.00 N ATOM 645 CA PRO A 44 30.955 45.432 21.079 1.00 0.00 C ATOM 646 C PRO A 44 32.260 45.146 20.337 1.00 0.00 C ATOM 647 O PRO A 44 33.321 45.625 20.748 1.00 0.00 O ATOM 648 CB PRO A 44 30.544 46.902 20.912 1.00 0.00 C ATOM 649 CG PRO A 44 29.875 47.241 22.241 1.00 0.00 C ATOM 650 CD PRO A 44 30.668 46.407 23.244 1.00 0.00 C ATOM 0 HA PRO A 44 30.204 44.756 20.670 1.00 0.00 H new ATOM 0 HB2 PRO A 44 31.407 47.541 20.723 1.00 0.00 H new ATOM 0 HB3 PRO A 44 29.860 47.034 20.074 1.00 0.00 H new ATOM 0 HG2 PRO A 44 29.936 48.306 22.464 1.00 0.00 H new ATOM 0 HG3 PRO A 44 28.818 46.975 22.241 1.00 0.00 H new ATOM 0 HD2 PRO A 44 31.502 46.978 23.652 1.00 0.00 H new ATOM 0 HD3 PRO A 44 30.042 46.111 24.086 1.00 0.00 H new ATOM 658 N ILE A 45 32.202 44.396 19.236 1.00 0.00 N ATOM 659 CA ILE A 45 33.409 44.038 18.465 1.00 0.00 C ATOM 660 C ILE A 45 34.083 45.272 17.830 1.00 0.00 C ATOM 661 O ILE A 45 35.252 45.222 17.450 1.00 0.00 O ATOM 662 CB ILE A 45 33.099 42.942 17.425 1.00 0.00 C ATOM 663 CG1 ILE A 45 32.249 43.484 16.257 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.414 41.728 18.072 1.00 0.00 C ATOM 665 CD1 ILE A 45 33.134 43.842 15.056 1.00 0.00 C ATOM 0 H ILE A 45 31.335 44.021 18.852 1.00 0.00 H new ATOM 0 HA ILE A 45 34.133 43.625 19.167 1.00 0.00 H new ATOM 0 HB ILE A 45 34.056 42.615 17.018 1.00 0.00 H new ATOM 0 HG12 ILE A 45 31.512 42.737 15.961 1.00 0.00 H new ATOM 0 HG13 ILE A 45 31.697 44.366 16.582 1.00 0.00 H new ATOM 0 HG21 ILE A 45 32.211 40.976 17.310 1.00 0.00 H new ATOM 0 HG22 ILE A 45 33.068 41.304 18.834 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.477 42.041 18.532 1.00 0.00 H new ATOM 0 HD11 ILE A 45 32.512 44.222 14.246 1.00 0.00 H new ATOM 0 HD12 ILE A 45 33.854 44.606 15.349 1.00 0.00 H new ATOM 0 HD13 ILE A 45 33.666 42.953 14.718 1.00 0.00 H new ATOM 677 N SER A 46 33.359 46.390 17.715 1.00 0.00 N ATOM 678 CA SER A 46 33.890 47.704 17.362 1.00 0.00 C ATOM 679 C SER A 46 34.686 48.296 18.534 1.00 0.00 C ATOM 680 O SER A 46 34.153 49.015 19.384 1.00 0.00 O ATOM 681 CB SER A 46 32.733 48.626 16.966 1.00 0.00 C ATOM 682 OG SER A 46 31.982 48.049 15.913 1.00 0.00 O ATOM 0 H SER A 46 32.351 46.402 17.871 1.00 0.00 H new ATOM 0 HA SER A 46 34.570 47.604 16.516 1.00 0.00 H new ATOM 0 HB2 SER A 46 32.088 48.802 17.827 1.00 0.00 H new ATOM 0 HB3 SER A 46 33.122 49.596 16.655 1.00 0.00 H new ATOM 0 HG SER A 46 31.245 48.648 15.671 1.00 0.00 H new ATOM 688 N TYR A 47 35.981 47.990 18.591 1.00 0.00 N ATOM 689 CA TYR A 47 36.923 48.538 19.579 1.00 0.00 C ATOM 690 C TYR A 47 37.207 50.026 19.356 1.00 0.00 C ATOM 691 O TYR A 47 37.493 50.734 20.327 1.00 0.00 O ATOM 692 CB TYR A 47 38.227 47.735 19.553 1.00 0.00 C ATOM 693 CG TYR A 47 38.094 46.390 20.224 1.00 0.00 C ATOM 694 CD1 TYR A 47 38.381 46.277 21.592 1.00 0.00 C ATOM 695 CD2 TYR A 47 37.636 45.271 19.504 1.00 0.00 C ATOM 696 CE1 TYR A 47 38.226 45.043 22.235 1.00 0.00 C ATOM 697 CE2 TYR A 47 37.402 44.047 20.158 1.00 0.00 C ATOM 698 CZ TYR A 47 37.714 43.932 21.535 1.00 0.00 C ATOM 699 OH TYR A 47 37.542 42.775 22.227 1.00 0.00 O ATOM 0 H TYR A 47 36.419 47.340 17.939 1.00 0.00 H new ATOM 0 HA TYR A 47 36.457 48.450 20.560 1.00 0.00 H new ATOM 0 HB2 TYR A 47 38.540 47.592 18.519 1.00 0.00 H new ATOM 0 HB3 TYR A 47 39.012 48.308 20.047 1.00 0.00 H new ATOM 0 HD1 TYR A 47 38.720 47.139 22.148 1.00 0.00 H new ATOM 0 HD2 TYR A 47 37.463 45.352 18.441 1.00 0.00 H new ATOM 0 HE1 TYR A 47 38.501 44.942 23.275 1.00 0.00 H new ATOM 0 HE2 TYR A 47 36.990 43.207 19.618 1.00 0.00 H new ATOM 0 HH TYR A 47 37.498 42.023 21.601 1.00 0.00 H new ATOM 709 N LEU A 48 37.092 50.492 18.105 1.00 0.00 N ATOM 710 CA LEU A 48 37.110 51.891 17.701 1.00 0.00 C ATOM 711 C LEU A 48 35.674 52.380 17.479 1.00 0.00 C ATOM 712 O LEU A 48 35.083 52.082 16.415 1.00 0.00 O ATOM 713 CB LEU A 48 38.056 52.000 16.485 1.00 0.00 C ATOM 714 CG LEU A 48 38.124 53.399 15.867 1.00 0.00 C ATOM 715 CD1 LEU A 48 38.570 54.449 16.884 1.00 0.00 C ATOM 716 CD2 LEU A 48 39.102 53.398 14.695 1.00 0.00 C ATOM 717 OXT LEU A 48 35.122 53.012 18.408 1.00 0.00 O1- ATOM 0 H LEU A 48 36.978 49.863 17.310 1.00 0.00 H new ATOM 0 HA LEU A 48 37.504 52.559 18.467 1.00 0.00 H new ATOM 0 HB2 LEU A 48 39.059 51.701 16.791 1.00 0.00 H new ATOM 0 HB3 LEU A 48 37.731 51.293 15.722 1.00 0.00 H new ATOM 0 HG LEU A 48 37.121 53.656 15.527 1.00 0.00 H new ATOM 0 HD11 LEU A 48 38.605 55.428 16.405 1.00 0.00 H new ATOM 0 HD12 LEU A 48 37.863 54.476 17.713 1.00 0.00 H new ATOM 0 HD13 LEU A 48 39.561 54.193 17.260 1.00 0.00 H new ATOM 0 HD21 LEU A 48 39.147 54.396 14.258 1.00 0.00 H new ATOM 0 HD22 LEU A 48 40.093 53.111 15.048 1.00 0.00 H new ATOM 0 HD23 LEU A 48 38.765 52.687 13.941 1.00 0.00 H new TER 729 LEU A 48