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 Single : A 1 VAL N :NH3+ -116:sc= 0.0204 (180deg=-0.107) USER MOD Single : A 2 HIS : no HD1:sc= 0.257 K(o=0.26,f=-4.4!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 MET CE :methyl -175:sc= 0 (180deg=-0.028) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0529 X(o=-0.053,f=-0.28) USER MOD Single : A 8 GLN : amide:sc= -0.0531 K(o=-0.053,f=-3.8!) USER MOD Single : A 14 ASN : amide:sc= 0.777 K(o=0.78,f=-5.1!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 168:sc= 1.15 (180deg=1.1) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 159:sc= 1.26 (180deg=1.12) USER MOD Single : A 30 LYS NZ :NH3+ -177:sc= 0.949 (180deg=0.929) USER MOD Single : A 35 HIS : no HD1:sc= -0.155 X(o=-0.15,f=-0.1) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0426 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 87:sc= 0.436 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 23.752 12.012 32.388 1.00 0.00 N ATOM 2 CA VAL A 1 22.420 12.663 32.350 1.00 0.00 C ATOM 3 C VAL A 1 22.547 14.171 32.168 1.00 0.00 C ATOM 4 O VAL A 1 23.599 14.730 32.470 1.00 0.00 O ATOM 5 CB VAL A 1 21.540 12.337 33.573 1.00 0.00 C ATOM 6 CG1 VAL A 1 21.242 10.839 33.682 1.00 0.00 C ATOM 7 CG2 VAL A 1 22.131 12.819 34.903 1.00 0.00 C ATOM 0 H1 VAL A 1 23.850 11.373 31.573 1.00 0.00 H new ATOM 0 H2 VAL A 1 24.495 12.739 32.349 1.00 0.00 H new ATOM 0 H3 VAL A 1 23.847 11.467 33.268 1.00 0.00 H new ATOM 0 HA VAL A 1 21.911 12.243 31.483 1.00 0.00 H new ATOM 0 HB VAL A 1 20.615 12.886 33.397 1.00 0.00 H new ATOM 0 HG11 VAL A 1 20.619 10.655 34.557 1.00 0.00 H new ATOM 0 HG12 VAL A 1 20.717 10.506 32.787 1.00 0.00 H new ATOM 0 HG13 VAL A 1 22.177 10.288 33.780 1.00 0.00 H new ATOM 0 HG21 VAL A 1 21.457 12.554 35.718 1.00 0.00 H new ATOM 0 HG22 VAL A 1 23.099 12.345 35.064 1.00 0.00 H new ATOM 0 HG23 VAL A 1 22.258 13.901 34.874 1.00 0.00 H new ATOM 19 N HIS A 2 21.491 14.829 31.678 1.00 0.00 N ATOM 20 CA HIS A 2 21.414 16.281 31.440 1.00 0.00 C ATOM 21 C HIS A 2 22.597 16.823 30.606 1.00 0.00 C ATOM 22 O HIS A 2 23.047 16.150 29.672 1.00 0.00 O ATOM 23 CB HIS A 2 21.169 16.998 32.782 1.00 0.00 C ATOM 24 CG HIS A 2 20.480 18.331 32.635 1.00 0.00 C ATOM 25 ND1 HIS A 2 21.112 19.576 32.656 1.00 0.00 N ATOM 26 CD2 HIS A 2 19.146 18.516 32.425 1.00 0.00 C ATOM 27 CE1 HIS A 2 20.146 20.483 32.428 1.00 0.00 C ATOM 28 NE2 HIS A 2 18.953 19.876 32.304 1.00 0.00 N ATOM 0 H HIS A 2 20.628 14.347 31.425 1.00 0.00 H new ATOM 0 HA HIS A 2 20.559 16.501 30.801 1.00 0.00 H new ATOM 0 HB2 HIS A 2 20.566 16.355 33.423 1.00 0.00 H new ATOM 0 HB3 HIS A 2 22.124 17.145 33.286 1.00 0.00 H new ATOM 0 HD2 HIS A 2 18.389 17.748 32.365 1.00 0.00 H new ATOM 0 HE1 HIS A 2 20.306 21.549 32.355 1.00 0.00 H new ATOM 0 HE2 HIS A 2 18.059 20.341 32.147 1.00 0.00 H new ATOM 36 N LYS A 3 23.067 18.049 30.871 1.00 0.00 N ATOM 37 CA LYS A 3 24.098 18.751 30.088 1.00 0.00 C ATOM 38 C LYS A 3 25.406 17.972 29.860 1.00 0.00 C ATOM 39 O LYS A 3 25.858 17.211 30.719 1.00 0.00 O ATOM 40 CB LYS A 3 24.355 20.177 30.609 1.00 0.00 C ATOM 41 CG LYS A 3 25.213 20.254 31.876 1.00 0.00 C ATOM 42 CD LYS A 3 24.432 19.954 33.159 1.00 0.00 C ATOM 43 CE LYS A 3 25.440 19.744 34.286 1.00 0.00 C ATOM 44 NZ LYS A 3 24.908 20.136 35.613 1.00 0.00 N1+ ATOM 0 H LYS A 3 22.731 18.599 31.661 1.00 0.00 H new ATOM 0 HA LYS A 3 23.661 18.829 29.092 1.00 0.00 H new ATOM 0 HB2 LYS A 3 24.841 20.754 29.822 1.00 0.00 H new ATOM 0 HB3 LYS A 3 23.395 20.654 30.808 1.00 0.00 H new ATOM 0 HG2 LYS A 3 26.040 19.549 31.789 1.00 0.00 H new ATOM 0 HG3 LYS A 3 25.650 21.250 31.950 1.00 0.00 H new ATOM 0 HD2 LYS A 3 23.760 20.778 33.398 1.00 0.00 H new ATOM 0 HD3 LYS A 3 23.814 19.066 33.030 1.00 0.00 H new ATOM 0 HE2 LYS A 3 25.734 18.695 34.313 1.00 0.00 H new ATOM 0 HE3 LYS A 3 26.340 20.322 34.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 25.634 19.973 36.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 24.652 21.144 35.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 24.065 19.567 35.831 1.00 0.00 H new ATOM 58 N MET A 4 26.031 18.212 28.707 1.00 0.00 N ATOM 59 CA MET A 4 27.353 17.712 28.313 1.00 0.00 C ATOM 60 C MET A 4 27.990 18.669 27.285 1.00 0.00 C ATOM 61 O MET A 4 28.116 18.355 26.102 1.00 0.00 O ATOM 62 CB MET A 4 27.262 16.248 27.831 1.00 0.00 C ATOM 63 CG MET A 4 26.185 15.960 26.772 1.00 0.00 C ATOM 64 SD MET A 4 25.977 14.197 26.398 1.00 0.00 S ATOM 65 CE MET A 4 27.519 13.855 25.504 1.00 0.00 C ATOM 0 H MET A 4 25.608 18.791 27.982 1.00 0.00 H new ATOM 0 HA MET A 4 28.018 17.696 29.177 1.00 0.00 H new ATOM 0 HB2 MET A 4 28.231 15.958 27.425 1.00 0.00 H new ATOM 0 HB3 MET A 4 27.075 15.611 28.696 1.00 0.00 H new ATOM 0 HG2 MET A 4 25.233 16.363 27.117 1.00 0.00 H new ATOM 0 HG3 MET A 4 26.441 16.489 25.854 1.00 0.00 H new ATOM 0 HE1 MET A 4 27.503 12.832 25.129 1.00 0.00 H new ATOM 0 HE2 MET A 4 27.616 14.547 24.667 1.00 0.00 H new ATOM 0 HE3 MET A 4 28.366 13.981 26.178 1.00 0.00 H new ATOM 75 N ALA A 5 28.322 19.882 27.738 1.00 0.00 N ATOM 76 CA ALA A 5 28.792 21.042 26.962 1.00 0.00 C ATOM 77 C ALA A 5 27.835 21.601 25.875 1.00 0.00 C ATOM 78 O ALA A 5 28.014 22.739 25.440 1.00 0.00 O ATOM 79 CB ALA A 5 30.207 20.773 26.431 1.00 0.00 C ATOM 0 H ALA A 5 28.266 20.099 28.733 1.00 0.00 H new ATOM 0 HA ALA A 5 28.811 21.868 27.673 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.550 21.634 25.858 1.00 0.00 H new ATOM 0 HB2 ALA A 5 30.883 20.602 27.268 1.00 0.00 H new ATOM 0 HB3 ALA A 5 30.193 19.892 25.789 1.00 0.00 H new ATOM 85 N LYS A 6 26.776 20.891 25.463 1.00 0.00 N ATOM 86 CA LYS A 6 25.900 21.250 24.325 1.00 0.00 C ATOM 87 C LYS A 6 24.692 22.079 24.764 1.00 0.00 C ATOM 88 O LYS A 6 23.748 22.273 23.999 1.00 0.00 O ATOM 89 CB LYS A 6 25.505 19.995 23.530 1.00 0.00 C ATOM 90 CG LYS A 6 26.688 19.421 22.744 1.00 0.00 C ATOM 91 CD LYS A 6 26.222 18.210 21.931 1.00 0.00 C ATOM 92 CE LYS A 6 27.328 17.762 20.981 1.00 0.00 C ATOM 93 NZ LYS A 6 26.852 16.664 20.118 1.00 0.00 N1+ ATOM 0 H LYS A 6 26.492 20.025 25.921 1.00 0.00 H new ATOM 0 HA LYS A 6 26.467 21.894 23.653 1.00 0.00 H new ATOM 0 HB2 LYS A 6 25.122 19.238 24.214 1.00 0.00 H new ATOM 0 HB3 LYS A 6 24.697 20.241 22.841 1.00 0.00 H new ATOM 0 HG2 LYS A 6 27.100 20.181 22.080 1.00 0.00 H new ATOM 0 HG3 LYS A 6 27.485 19.128 23.428 1.00 0.00 H new ATOM 0 HD2 LYS A 6 25.954 17.393 22.601 1.00 0.00 H new ATOM 0 HD3 LYS A 6 25.326 18.465 21.365 1.00 0.00 H new ATOM 0 HE2 LYS A 6 27.651 18.602 20.366 1.00 0.00 H new ATOM 0 HE3 LYS A 6 28.196 17.434 21.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 27.616 16.370 19.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 26.566 15.857 20.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 26.038 16.990 19.559 1.00 0.00 H new ATOM 107 N ASN A 7 24.749 22.590 25.995 1.00 0.00 N ATOM 108 CA ASN A 7 23.815 23.551 26.567 1.00 0.00 C ATOM 109 C ASN A 7 24.514 24.842 27.044 1.00 0.00 C ATOM 110 O ASN A 7 23.850 25.781 27.488 1.00 0.00 O ATOM 111 CB ASN A 7 22.935 22.867 27.629 1.00 0.00 C ATOM 112 CG ASN A 7 22.081 21.748 27.049 1.00 0.00 C ATOM 113 OD1 ASN A 7 22.136 20.600 27.475 1.00 0.00 O ATOM 114 ND2 ASN A 7 21.296 22.025 26.037 1.00 0.00 N ATOM 0 H ASN A 7 25.486 22.329 26.650 1.00 0.00 H new ATOM 0 HA ASN A 7 23.140 23.897 25.784 1.00 0.00 H new ATOM 0 HB2 ASN A 7 23.571 22.463 28.417 1.00 0.00 H new ATOM 0 HB3 ASN A 7 22.287 23.611 28.092 1.00 0.00 H new ATOM 0 HD21 ASN A 7 20.736 21.288 25.609 1.00 0.00 H new ATOM 0 HD22 ASN A 7 21.245 22.978 25.677 1.00 0.00 H new ATOM 121 N GLN A 8 25.838 24.894 26.869 1.00 0.00 N ATOM 122 CA GLN A 8 26.733 26.041 27.023 1.00 0.00 C ATOM 123 C GLN A 8 27.617 26.203 25.773 1.00 0.00 C ATOM 124 O GLN A 8 28.823 26.415 25.857 1.00 0.00 O ATOM 125 CB GLN A 8 27.540 25.926 28.321 1.00 0.00 C ATOM 126 CG GLN A 8 28.274 24.586 28.488 1.00 0.00 C ATOM 127 CD GLN A 8 27.415 23.590 29.250 1.00 0.00 C ATOM 128 OE1 GLN A 8 26.779 22.704 28.681 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.356 23.749 30.550 1.00 0.00 N ATOM 0 H GLN A 8 26.355 24.060 26.591 1.00 0.00 H new ATOM 0 HA GLN A 8 26.142 26.953 27.108 1.00 0.00 H new ATOM 0 HB2 GLN A 8 28.270 26.734 28.355 1.00 0.00 H new ATOM 0 HB3 GLN A 8 26.868 26.068 29.168 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.527 24.180 27.508 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.213 24.744 29.019 1.00 0.00 H new ATOM 0 HE21 GLN A 8 27.893 24.491 30.998 1.00 0.00 H new ATOM 0 HE22 GLN A 8 26.773 23.130 31.114 1.00 0.00 H new ATOM 138 N PHE A 9 27.016 26.069 24.587 1.00 0.00 N ATOM 139 CA PHE A 9 27.632 26.436 23.299 1.00 0.00 C ATOM 140 C PHE A 9 28.879 25.634 22.896 1.00 0.00 C ATOM 141 O PHE A 9 29.637 26.058 22.021 1.00 0.00 O ATOM 142 CB PHE A 9 27.896 27.952 23.290 1.00 0.00 C ATOM 143 CG PHE A 9 26.673 28.773 23.671 1.00 0.00 C ATOM 144 CD1 PHE A 9 25.684 29.028 22.703 1.00 0.00 C ATOM 145 CD2 PHE A 9 26.475 29.211 24.995 1.00 0.00 C ATOM 146 CE1 PHE A 9 24.508 29.711 23.058 1.00 0.00 C ATOM 147 CE2 PHE A 9 25.304 29.902 25.347 1.00 0.00 C ATOM 148 CZ PHE A 9 24.321 30.150 24.378 1.00 0.00 C ATOM 0 H PHE A 9 26.072 25.697 24.488 1.00 0.00 H new ATOM 0 HA PHE A 9 26.912 26.163 22.528 1.00 0.00 H new ATOM 0 HB2 PHE A 9 28.708 28.178 23.982 1.00 0.00 H new ATOM 0 HB3 PHE A 9 28.232 28.250 22.297 1.00 0.00 H new ATOM 0 HD1 PHE A 9 25.829 28.698 21.685 1.00 0.00 H new ATOM 0 HD2 PHE A 9 27.228 29.014 25.744 1.00 0.00 H new ATOM 0 HE1 PHE A 9 23.747 29.898 22.314 1.00 0.00 H new ATOM 0 HE2 PHE A 9 25.161 30.242 26.362 1.00 0.00 H new ATOM 0 HZ PHE A 9 23.419 30.679 24.648 1.00 0.00 H new ATOM 158 N GLY A 10 29.125 24.491 23.531 1.00 0.00 N ATOM 159 CA GLY A 10 30.377 23.757 23.366 1.00 0.00 C ATOM 160 C GLY A 10 31.583 24.496 23.958 1.00 0.00 C ATOM 161 O GLY A 10 32.669 24.412 23.387 1.00 0.00 O ATOM 0 H GLY A 10 28.466 24.049 24.172 1.00 0.00 H new ATOM 0 HA2 GLY A 10 30.286 22.781 23.842 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.551 23.579 22.305 1.00 0.00 H new ATOM 165 N CYS A 11 31.406 25.236 25.063 1.00 0.00 N ATOM 166 CA CYS A 11 32.489 25.847 25.840 1.00 0.00 C ATOM 167 C CYS A 11 32.211 25.795 27.348 1.00 0.00 C ATOM 168 O CYS A 11 31.166 26.229 27.819 1.00 0.00 O ATOM 169 CB CYS A 11 32.777 27.262 25.347 1.00 0.00 C ATOM 170 SG CYS A 11 34.500 27.742 25.589 1.00 0.00 S ATOM 0 H CYS A 11 30.482 25.429 25.449 1.00 0.00 H new ATOM 0 HA CYS A 11 33.392 25.258 25.680 1.00 0.00 H new ATOM 0 HB2 CYS A 11 32.529 27.332 24.288 1.00 0.00 H new ATOM 0 HB3 CYS A 11 32.130 27.965 25.872 1.00 0.00 H new ATOM 175 N PHE A 12 33.145 25.218 28.107 1.00 0.00 N ATOM 176 CA PHE A 12 32.970 24.952 29.539 1.00 0.00 C ATOM 177 C PHE A 12 34.313 24.923 30.288 1.00 0.00 C ATOM 178 O PHE A 12 35.367 25.043 29.666 1.00 0.00 O ATOM 179 CB PHE A 12 32.186 23.636 29.724 1.00 0.00 C ATOM 180 CG PHE A 12 32.976 22.373 29.419 1.00 0.00 C ATOM 181 CD1 PHE A 12 33.457 21.581 30.479 1.00 0.00 C ATOM 182 CD2 PHE A 12 33.269 22.011 28.089 1.00 0.00 C ATOM 183 CE1 PHE A 12 34.266 20.463 30.216 1.00 0.00 C ATOM 184 CE2 PHE A 12 34.080 20.892 27.824 1.00 0.00 C ATOM 185 CZ PHE A 12 34.592 20.130 28.889 1.00 0.00 C ATOM 0 H PHE A 12 34.050 24.920 27.744 1.00 0.00 H new ATOM 0 HA PHE A 12 32.397 25.769 29.976 1.00 0.00 H new ATOM 0 HB2 PHE A 12 31.829 23.584 30.752 1.00 0.00 H new ATOM 0 HB3 PHE A 12 31.306 23.661 29.082 1.00 0.00 H new ATOM 0 HD1 PHE A 12 33.203 21.834 31.498 1.00 0.00 H new ATOM 0 HD2 PHE A 12 32.870 22.593 27.272 1.00 0.00 H new ATOM 0 HE1 PHE A 12 34.637 19.860 31.032 1.00 0.00 H new ATOM 0 HE2 PHE A 12 34.309 20.619 26.804 1.00 0.00 H new ATOM 0 HZ PHE A 12 35.237 19.287 28.688 1.00 0.00 H new ATOM 195 N ALA A 13 34.274 24.787 31.623 1.00 0.00 N ATOM 196 CA ALA A 13 35.435 24.729 32.525 1.00 0.00 C ATOM 197 C ALA A 13 36.473 25.869 32.348 1.00 0.00 C ATOM 198 O ALA A 13 37.656 25.714 32.675 1.00 0.00 O ATOM 199 CB ALA A 13 36.025 23.315 32.470 1.00 0.00 C ATOM 0 H ALA A 13 33.390 24.711 32.126 1.00 0.00 H new ATOM 0 HA ALA A 13 35.084 24.926 33.538 1.00 0.00 H new ATOM 0 HB1 ALA A 13 36.888 23.255 33.134 1.00 0.00 H new ATOM 0 HB2 ALA A 13 35.272 22.594 32.787 1.00 0.00 H new ATOM 0 HB3 ALA A 13 36.336 23.090 31.450 1.00 0.00 H new ATOM 205 N ASN A 14 36.036 27.019 31.823 1.00 0.00 N ATOM 206 CA ASN A 14 36.850 28.145 31.380 1.00 0.00 C ATOM 207 C ASN A 14 37.936 27.762 30.344 1.00 0.00 C ATOM 208 O ASN A 14 39.021 28.356 30.311 1.00 0.00 O ATOM 209 CB ASN A 14 37.340 28.927 32.613 1.00 0.00 C ATOM 210 CG ASN A 14 37.286 30.398 32.389 1.00 0.00 C ATOM 211 OD1 ASN A 14 36.442 31.114 32.902 1.00 0.00 O ATOM 212 ND2 ASN A 14 38.190 30.886 31.600 1.00 0.00 N ATOM 0 H ASN A 14 35.040 27.194 31.690 1.00 0.00 H new ATOM 0 HA ASN A 14 36.233 28.829 30.797 1.00 0.00 H new ATOM 0 HB2 ASN A 14 36.727 28.667 33.476 1.00 0.00 H new ATOM 0 HB3 ASN A 14 38.363 28.632 32.848 1.00 0.00 H new ATOM 0 HD21 ASN A 14 38.205 31.886 31.398 1.00 0.00 H new ATOM 0 HD22 ASN A 14 38.887 30.271 31.181 1.00 0.00 H new ATOM 219 N VAL A 15 37.660 26.755 29.505 1.00 0.00 N ATOM 220 CA VAL A 15 38.556 26.279 28.439 1.00 0.00 C ATOM 221 C VAL A 15 38.253 27.085 27.171 1.00 0.00 C ATOM 222 O VAL A 15 37.260 27.807 27.101 1.00 0.00 O ATOM 223 CB VAL A 15 38.429 24.744 28.276 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.436 24.130 27.296 1.00 0.00 C ATOM 225 CG2 VAL A 15 38.673 24.019 29.609 1.00 0.00 C ATOM 0 H VAL A 15 36.784 26.234 29.549 1.00 0.00 H new ATOM 0 HA VAL A 15 39.605 26.446 28.685 1.00 0.00 H new ATOM 0 HB VAL A 15 37.415 24.610 27.899 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.279 23.053 27.240 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.296 24.569 26.308 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.450 24.332 27.642 1.00 0.00 H new ATOM 0 HG21 VAL A 15 38.577 22.943 29.461 1.00 0.00 H new ATOM 0 HG22 VAL A 15 39.676 24.247 29.969 1.00 0.00 H new ATOM 0 HG23 VAL A 15 37.939 24.351 30.344 1.00 0.00 H new ATOM 235 N ASP A 16 39.099 26.992 26.152 1.00 0.00 N ATOM 236 CA ASP A 16 38.900 27.633 24.849 1.00 0.00 C ATOM 237 C ASP A 16 38.624 26.547 23.827 1.00 0.00 C ATOM 238 O ASP A 16 39.351 26.240 22.881 1.00 0.00 O ATOM 239 CB ASP A 16 40.039 28.613 24.548 1.00 0.00 C ATOM 240 CG ASP A 16 40.020 29.123 23.109 1.00 0.00 C ATOM 241 OD1 ASP A 16 41.087 29.124 22.453 1.00 0.00 O ATOM 242 OD2 ASP A 16 38.940 29.574 22.649 1.00 0.00 O1- ATOM 0 H ASP A 16 39.965 26.456 26.206 1.00 0.00 H new ATOM 0 HA ASP A 16 38.023 28.280 24.825 1.00 0.00 H new ATOM 0 HB2 ASP A 16 39.971 29.461 25.229 1.00 0.00 H new ATOM 0 HB3 ASP A 16 40.993 28.123 24.742 1.00 0.00 H new ATOM 247 N VAL A 17 37.503 25.931 24.151 1.00 0.00 N ATOM 248 CA VAL A 17 36.916 24.766 23.544 1.00 0.00 C ATOM 249 C VAL A 17 36.464 25.088 22.114 1.00 0.00 C ATOM 250 O VAL A 17 36.176 26.243 21.780 1.00 0.00 O ATOM 251 CB VAL A 17 35.750 24.351 24.441 1.00 0.00 C ATOM 252 CG1 VAL A 17 35.278 22.936 24.062 1.00 0.00 C ATOM 253 CG2 VAL A 17 36.010 24.281 25.933 1.00 0.00 C ATOM 0 H VAL A 17 36.930 26.273 24.922 1.00 0.00 H new ATOM 0 HA VAL A 17 37.628 23.945 23.460 1.00 0.00 H new ATOM 0 HB VAL A 17 35.028 25.149 24.267 1.00 0.00 H new ATOM 0 HG11 VAL A 17 34.447 22.645 24.705 1.00 0.00 H new ATOM 0 HG12 VAL A 17 34.953 22.927 23.022 1.00 0.00 H new ATOM 0 HG13 VAL A 17 36.100 22.232 24.191 1.00 0.00 H new ATOM 0 HG21 VAL A 17 35.099 23.975 26.447 1.00 0.00 H new ATOM 0 HG22 VAL A 17 36.800 23.556 26.131 1.00 0.00 H new ATOM 0 HG23 VAL A 17 36.319 25.262 26.295 1.00 0.00 H new ATOM 263 N LYS A 18 36.393 24.055 21.270 1.00 0.00 N ATOM 264 CA LYS A 18 36.210 24.163 19.811 1.00 0.00 C ATOM 265 C LYS A 18 34.854 24.748 19.373 1.00 0.00 C ATOM 266 O LYS A 18 34.737 25.200 18.233 1.00 0.00 O ATOM 267 CB LYS A 18 36.451 22.790 19.146 1.00 0.00 C ATOM 268 CG LYS A 18 37.793 22.103 19.479 1.00 0.00 C ATOM 269 CD LYS A 18 39.029 22.848 18.951 1.00 0.00 C ATOM 270 CE LYS A 18 40.309 22.116 19.379 1.00 0.00 C ATOM 271 NZ LYS A 18 41.524 22.714 18.777 1.00 0.00 N1+ ATOM 0 H LYS A 18 36.463 23.088 21.588 1.00 0.00 H new ATOM 0 HA LYS A 18 36.953 24.884 19.471 1.00 0.00 H new ATOM 0 HB2 LYS A 18 35.641 22.121 19.436 1.00 0.00 H new ATOM 0 HB3 LYS A 18 36.388 22.916 18.065 1.00 0.00 H new ATOM 0 HG2 LYS A 18 37.878 22.002 20.561 1.00 0.00 H new ATOM 0 HG3 LYS A 18 37.785 21.095 19.064 1.00 0.00 H new ATOM 0 HD2 LYS A 18 38.986 22.916 17.864 1.00 0.00 H new ATOM 0 HD3 LYS A 18 39.039 23.869 19.334 1.00 0.00 H new ATOM 0 HE2 LYS A 18 40.394 22.141 20.465 1.00 0.00 H new ATOM 0 HE3 LYS A 18 40.240 21.068 19.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 42.363 22.188 19.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 41.457 22.667 17.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 41.606 23.707 19.074 1.00 0.00 H new ATOM 285 N GLY A 19 33.836 24.763 20.240 1.00 0.00 N ATOM 286 CA GLY A 19 32.504 25.305 19.927 1.00 0.00 C ATOM 287 C GLY A 19 32.471 26.835 19.801 1.00 0.00 C ATOM 288 O GLY A 19 31.917 27.359 18.834 1.00 0.00 O ATOM 0 H GLY A 19 33.912 24.396 21.189 1.00 0.00 H new ATOM 0 HA2 GLY A 19 32.153 24.865 18.993 1.00 0.00 H new ATOM 0 HA3 GLY A 19 31.805 24.999 20.706 1.00 0.00 H new ATOM 292 N ASP A 20 33.148 27.539 20.711 1.00 0.00 N ATOM 293 CA ASP A 20 33.177 29.006 20.869 1.00 0.00 C ATOM 294 C ASP A 20 31.821 29.688 21.184 1.00 0.00 C ATOM 295 O ASP A 20 30.754 29.283 20.708 1.00 0.00 O ATOM 296 CB ASP A 20 33.902 29.688 19.686 1.00 0.00 C ATOM 297 CG ASP A 20 34.786 30.848 20.140 1.00 0.00 C ATOM 298 OD1 ASP A 20 34.270 31.717 20.878 1.00 0.00 O ATOM 299 OD2 ASP A 20 35.998 30.881 19.816 1.00 0.00 O1- ATOM 0 H ASP A 20 33.731 27.074 21.406 1.00 0.00 H new ATOM 0 HA ASP A 20 33.756 29.160 21.780 1.00 0.00 H new ATOM 0 HB2 ASP A 20 34.513 28.952 19.163 1.00 0.00 H new ATOM 0 HB3 ASP A 20 33.164 30.054 18.972 1.00 0.00 H new ATOM 304 N CYS A 21 31.888 30.786 21.947 1.00 0.00 N ATOM 305 CA CYS A 21 30.790 31.723 22.215 1.00 0.00 C ATOM 306 C CYS A 21 30.685 32.858 21.173 1.00 0.00 C ATOM 307 O CYS A 21 29.734 33.644 21.209 1.00 0.00 O ATOM 308 CB CYS A 21 30.994 32.361 23.599 1.00 0.00 C ATOM 309 SG CYS A 21 31.354 31.300 25.024 1.00 0.00 S ATOM 0 H CYS A 21 32.751 31.058 22.417 1.00 0.00 H new ATOM 0 HA CYS A 21 29.869 31.143 22.166 1.00 0.00 H new ATOM 0 HB2 CYS A 21 31.810 33.079 23.511 1.00 0.00 H new ATOM 0 HB3 CYS A 21 30.094 32.929 23.833 1.00 0.00 H new ATOM 314 N LYS A 22 31.677 32.996 20.279 1.00 0.00 N ATOM 315 CA LYS A 22 31.775 34.043 19.250 1.00 0.00 C ATOM 316 C LYS A 22 30.459 34.305 18.497 1.00 0.00 C ATOM 317 O LYS A 22 30.089 35.470 18.353 1.00 0.00 O ATOM 318 CB LYS A 22 32.911 33.622 18.291 1.00 0.00 C ATOM 319 CG LYS A 22 33.159 34.547 17.088 1.00 0.00 C ATOM 320 CD LYS A 22 33.733 35.923 17.441 1.00 0.00 C ATOM 321 CE LYS A 22 35.214 35.827 17.836 1.00 0.00 C ATOM 322 NZ LYS A 22 35.846 37.164 17.915 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.468 32.352 20.253 1.00 0.00 H new ATOM 0 HA LYS A 22 31.994 34.996 19.731 1.00 0.00 H new ATOM 0 HB2 LYS A 22 33.835 33.550 18.865 1.00 0.00 H new ATOM 0 HB3 LYS A 22 32.690 32.623 17.916 1.00 0.00 H new ATOM 0 HG2 LYS A 22 33.843 34.049 16.400 1.00 0.00 H new ATOM 0 HG3 LYS A 22 32.218 34.687 16.556 1.00 0.00 H new ATOM 0 HD2 LYS A 22 33.625 36.594 16.589 1.00 0.00 H new ATOM 0 HD3 LYS A 22 33.163 36.357 18.262 1.00 0.00 H new ATOM 0 HE2 LYS A 22 35.302 35.325 18.799 1.00 0.00 H new ATOM 0 HE3 LYS A 22 35.746 35.215 17.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 36.775 37.082 18.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 35.967 37.548 16.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 35.240 37.802 18.469 1.00 0.00 H new ATOM 336 N ARG A 23 29.736 33.261 18.061 1.00 0.00 N ATOM 337 CA ARG A 23 28.476 33.362 17.283 1.00 0.00 C ATOM 338 C ARG A 23 27.277 33.755 18.144 1.00 0.00 C ATOM 339 O ARG A 23 26.468 34.577 17.717 1.00 0.00 O ATOM 340 CB ARG A 23 28.197 32.034 16.545 1.00 0.00 C ATOM 341 CG ARG A 23 28.559 32.049 15.054 1.00 0.00 C ATOM 342 CD ARG A 23 30.032 32.360 14.768 1.00 0.00 C ATOM 343 NE ARG A 23 30.946 31.400 15.408 1.00 0.00 N ATOM 344 CZ ARG A 23 32.258 31.393 15.316 1.00 0.00 C ATOM 345 NH1 ARG A 23 32.921 32.269 14.627 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 32.932 30.500 15.965 1.00 0.00 N ATOM 0 H ARG A 23 30.013 32.296 18.241 1.00 0.00 H new ATOM 0 HA ARG A 23 28.615 34.162 16.555 1.00 0.00 H new ATOM 0 HB2 ARG A 23 28.756 31.236 17.034 1.00 0.00 H new ATOM 0 HB3 ARG A 23 27.139 31.791 16.647 1.00 0.00 H new ATOM 0 HG2 ARG A 23 28.314 31.079 14.622 1.00 0.00 H new ATOM 0 HG3 ARG A 23 27.938 32.789 14.548 1.00 0.00 H new ATOM 0 HD2 ARG A 23 30.199 32.353 13.691 1.00 0.00 H new ATOM 0 HD3 ARG A 23 30.262 33.366 15.120 1.00 0.00 H new ATOM 0 HE ARG A 23 30.521 30.669 15.978 1.00 0.00 H new ATOM 0 HH11 ARG A 23 32.424 33.006 14.126 1.00 0.00 H new ATOM 0 HH12 ARG A 23 33.939 32.221 14.586 1.00 0.00 H new ATOM 0 HH21 ARG A 23 32.446 29.812 16.540 1.00 0.00 H new ATOM 0 HH22 ARG A 23 33.950 30.484 15.902 1.00 0.00 H new ATOM 360 N HIS A 24 27.189 33.229 19.364 1.00 0.00 N ATOM 361 CA HIS A 24 26.153 33.558 20.350 1.00 0.00 C ATOM 362 C HIS A 24 26.140 35.058 20.687 1.00 0.00 C ATOM 363 O HIS A 24 25.079 35.687 20.697 1.00 0.00 O ATOM 364 CB HIS A 24 26.384 32.671 21.585 1.00 0.00 C ATOM 365 CG HIS A 24 25.683 33.138 22.831 1.00 0.00 C ATOM 366 ND1 HIS A 24 24.310 33.347 22.964 1.00 0.00 N ATOM 367 CD2 HIS A 24 26.304 33.472 23.996 1.00 0.00 C ATOM 368 CE1 HIS A 24 24.136 33.800 24.219 1.00 0.00 C ATOM 369 NE2 HIS A 24 25.314 33.886 24.858 1.00 0.00 N ATOM 0 H HIS A 24 27.857 32.539 19.708 1.00 0.00 H new ATOM 0 HA HIS A 24 25.163 33.354 19.941 1.00 0.00 H new ATOM 0 HB2 HIS A 24 26.053 31.658 21.356 1.00 0.00 H new ATOM 0 HB3 HIS A 24 27.454 32.619 21.784 1.00 0.00 H new ATOM 0 HD2 HIS A 24 27.363 33.422 24.203 1.00 0.00 H new ATOM 0 HE1 HIS A 24 23.181 34.059 24.652 1.00 0.00 H new ATOM 0 HE2 HIS A 24 25.452 34.204 25.817 1.00 0.00 H new ATOM 377 N CYS A 25 27.321 35.662 20.853 1.00 0.00 N ATOM 378 CA CYS A 25 27.457 37.105 21.081 1.00 0.00 C ATOM 379 C CYS A 25 27.399 37.966 19.798 1.00 0.00 C ATOM 380 O CYS A 25 27.053 39.148 19.873 1.00 0.00 O ATOM 381 CB CYS A 25 28.728 37.333 21.899 1.00 0.00 C ATOM 382 SG CYS A 25 28.569 36.791 23.619 1.00 0.00 S ATOM 0 H CYS A 25 28.211 35.164 20.833 1.00 0.00 H new ATOM 0 HA CYS A 25 26.587 37.449 21.640 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.555 36.800 21.431 1.00 0.00 H new ATOM 0 HB3 CYS A 25 28.981 38.393 21.880 1.00 0.00 H new ATOM 387 N LYS A 26 27.647 37.390 18.608 1.00 0.00 N ATOM 388 CA LYS A 26 27.581 38.091 17.305 1.00 0.00 C ATOM 389 C LYS A 26 26.198 38.715 17.057 1.00 0.00 C ATOM 390 O LYS A 26 26.125 39.811 16.512 1.00 0.00 O ATOM 391 CB LYS A 26 27.976 37.104 16.181 1.00 0.00 C ATOM 392 CG LYS A 26 28.691 37.660 14.934 1.00 0.00 C ATOM 393 CD LYS A 26 27.951 38.724 14.113 1.00 0.00 C ATOM 394 CE LYS A 26 28.391 40.137 14.514 1.00 0.00 C ATOM 395 NZ LYS A 26 27.708 41.164 13.701 1.00 0.00 N1+ ATOM 0 H LYS A 26 27.904 36.407 18.519 1.00 0.00 H new ATOM 0 HA LYS A 26 28.287 38.921 17.314 1.00 0.00 H new ATOM 0 HB2 LYS A 26 28.619 36.341 16.620 1.00 0.00 H new ATOM 0 HB3 LYS A 26 27.068 36.601 15.847 1.00 0.00 H new ATOM 0 HG2 LYS A 26 29.644 38.082 15.252 1.00 0.00 H new ATOM 0 HG3 LYS A 26 28.918 36.823 14.274 1.00 0.00 H new ATOM 0 HD2 LYS A 26 28.144 38.567 13.052 1.00 0.00 H new ATOM 0 HD3 LYS A 26 26.876 38.619 14.261 1.00 0.00 H new ATOM 0 HE2 LYS A 26 28.174 40.302 15.569 1.00 0.00 H new ATOM 0 HE3 LYS A 26 29.470 40.232 14.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 27.735 42.076 14.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 28.189 41.257 12.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 26.719 40.883 13.547 1.00 0.00 H new ATOM 409 N ALA A 27 25.114 38.088 17.527 1.00 0.00 N ATOM 410 CA ALA A 27 23.742 38.600 17.390 1.00 0.00 C ATOM 411 C ALA A 27 23.509 39.968 18.075 1.00 0.00 C ATOM 412 O ALA A 27 22.683 40.768 17.625 1.00 0.00 O ATOM 413 CB ALA A 27 22.790 37.544 17.962 1.00 0.00 C ATOM 0 H ALA A 27 25.164 37.197 18.021 1.00 0.00 H new ATOM 0 HA ALA A 27 23.554 38.778 16.331 1.00 0.00 H new ATOM 0 HB1 ALA A 27 21.762 37.895 17.875 1.00 0.00 H new ATOM 0 HB2 ALA A 27 22.904 36.613 17.407 1.00 0.00 H new ATOM 0 HB3 ALA A 27 23.026 37.372 19.012 1.00 0.00 H new ATOM 419 N GLU A 28 24.275 40.269 19.127 1.00 0.00 N ATOM 420 CA GLU A 28 24.266 41.551 19.850 1.00 0.00 C ATOM 421 C GLU A 28 25.460 42.441 19.428 1.00 0.00 C ATOM 422 O GLU A 28 25.767 43.437 20.079 1.00 0.00 O ATOM 423 CB GLU A 28 24.218 41.285 21.371 1.00 0.00 C ATOM 424 CG GLU A 28 23.043 40.410 21.853 1.00 0.00 C ATOM 425 CD GLU A 28 21.885 41.201 22.483 1.00 0.00 C ATOM 426 OE1 GLU A 28 21.969 41.568 23.678 1.00 0.00 O ATOM 427 OE2 GLU A 28 20.845 41.418 21.805 1.00 0.00 O1- ATOM 0 H GLU A 28 24.944 39.605 19.516 1.00 0.00 H new ATOM 0 HA GLU A 28 23.370 42.113 19.585 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.151 40.806 21.669 1.00 0.00 H new ATOM 0 HB3 GLU A 28 24.172 42.243 21.889 1.00 0.00 H new ATOM 0 HG2 GLU A 28 22.660 39.838 21.008 1.00 0.00 H new ATOM 0 HG3 GLU A 28 23.416 39.690 22.582 1.00 0.00 H new ATOM 434 N ASP A 29 26.155 42.075 18.341 1.00 0.00 N ATOM 435 CA ASP A 29 27.383 42.696 17.814 1.00 0.00 C ATOM 436 C ASP A 29 28.550 42.714 18.828 1.00 0.00 C ATOM 437 O ASP A 29 29.350 43.653 18.867 1.00 0.00 O ATOM 438 CB ASP A 29 27.060 44.044 17.128 1.00 0.00 C ATOM 439 CG ASP A 29 28.002 44.385 15.963 1.00 0.00 C ATOM 440 OD1 ASP A 29 28.490 45.542 15.866 1.00 0.00 O ATOM 441 OD2 ASP A 29 28.192 43.534 15.066 1.00 0.00 O1- ATOM 0 H ASP A 29 25.856 41.286 17.768 1.00 0.00 H new ATOM 0 HA ASP A 29 27.781 42.057 17.025 1.00 0.00 H new ATOM 0 HB2 ASP A 29 26.035 44.017 16.759 1.00 0.00 H new ATOM 0 HB3 ASP A 29 27.111 44.841 17.870 1.00 0.00 H new ATOM 446 N LYS A 30 28.650 41.668 19.668 1.00 0.00 N ATOM 447 CA LYS A 30 29.666 41.523 20.729 1.00 0.00 C ATOM 448 C LYS A 30 30.612 40.337 20.523 1.00 0.00 C ATOM 449 O LYS A 30 30.276 39.342 19.877 1.00 0.00 O ATOM 450 CB LYS A 30 29.001 41.394 22.114 1.00 0.00 C ATOM 451 CG LYS A 30 28.081 42.544 22.532 1.00 0.00 C ATOM 452 CD LYS A 30 28.838 43.866 22.704 1.00 0.00 C ATOM 453 CE LYS A 30 27.867 45.043 22.847 1.00 0.00 C ATOM 454 NZ LYS A 30 27.182 45.354 21.569 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.008 40.877 19.627 1.00 0.00 H new ATOM 0 HA LYS A 30 30.266 42.432 20.675 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.424 40.470 22.132 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.786 41.294 22.863 1.00 0.00 H new ATOM 0 HG2 LYS A 30 27.299 42.671 21.783 1.00 0.00 H new ATOM 0 HG3 LYS A 30 27.586 42.287 23.469 1.00 0.00 H new ATOM 0 HD2 LYS A 30 29.479 43.810 23.584 1.00 0.00 H new ATOM 0 HD3 LYS A 30 29.489 44.030 21.846 1.00 0.00 H new ATOM 0 HE2 LYS A 30 27.124 44.810 23.610 1.00 0.00 H new ATOM 0 HE3 LYS A 30 28.411 45.923 23.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 26.573 46.187 21.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 27.891 45.552 20.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 26.601 44.541 21.280 1.00 0.00 H new ATOM 468 N GLU A 31 31.794 40.441 21.123 1.00 0.00 N ATOM 469 CA GLU A 31 32.741 39.324 21.269 1.00 0.00 C ATOM 470 C GLU A 31 32.137 38.265 22.192 1.00 0.00 C ATOM 471 O GLU A 31 31.370 38.622 23.085 1.00 0.00 O ATOM 472 CB GLU A 31 34.050 39.792 21.926 1.00 0.00 C ATOM 473 CG GLU A 31 34.830 40.855 21.142 1.00 0.00 C ATOM 474 CD GLU A 31 35.594 40.263 19.961 1.00 0.00 C ATOM 475 OE1 GLU A 31 36.772 40.650 19.769 1.00 0.00 O ATOM 476 OE2 GLU A 31 35.039 39.435 19.208 1.00 0.00 O1- ATOM 0 H GLU A 31 32.132 41.313 21.530 1.00 0.00 H new ATOM 0 HA GLU A 31 32.941 38.928 20.273 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.820 40.189 22.915 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.695 38.925 22.072 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.138 41.615 20.779 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.531 41.355 21.811 1.00 0.00 H new ATOM 483 N GLY A 32 32.514 36.994 22.045 1.00 0.00 N ATOM 484 CA GLY A 32 32.095 35.914 22.944 1.00 0.00 C ATOM 485 C GLY A 32 33.290 35.238 23.610 1.00 0.00 C ATOM 486 O GLY A 32 34.233 34.865 22.914 1.00 0.00 O ATOM 0 H GLY A 32 33.125 36.681 21.291 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.431 36.315 23.709 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.525 35.174 22.383 1.00 0.00 H new ATOM 490 N ILE A 33 33.251 35.062 24.934 1.00 0.00 N ATOM 491 CA ILE A 33 34.299 34.386 25.716 1.00 0.00 C ATOM 492 C ILE A 33 33.682 33.514 26.821 1.00 0.00 C ATOM 493 O ILE A 33 32.624 33.826 27.375 1.00 0.00 O ATOM 494 CB ILE A 33 35.375 35.370 26.253 1.00 0.00 C ATOM 495 CG1 ILE A 33 34.879 36.786 26.621 1.00 0.00 C ATOM 496 CG2 ILE A 33 36.494 35.545 25.212 1.00 0.00 C ATOM 497 CD1 ILE A 33 33.894 36.824 27.788 1.00 0.00 C ATOM 0 H ILE A 33 32.475 35.391 25.508 1.00 0.00 H new ATOM 0 HA ILE A 33 34.833 33.719 25.039 1.00 0.00 H new ATOM 0 HB ILE A 33 35.712 34.902 27.178 1.00 0.00 H new ATOM 0 HG12 ILE A 33 35.740 37.407 26.867 1.00 0.00 H new ATOM 0 HG13 ILE A 33 34.405 37.231 25.746 1.00 0.00 H new ATOM 0 HG21 ILE A 33 37.244 36.236 25.597 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.959 34.580 25.012 1.00 0.00 H new ATOM 0 HG23 ILE A 33 36.073 35.943 24.289 1.00 0.00 H new ATOM 0 HD11 ILE A 33 33.597 37.855 27.980 1.00 0.00 H new ATOM 0 HD12 ILE A 33 33.013 36.233 27.540 1.00 0.00 H new ATOM 0 HD13 ILE A 33 34.369 36.412 28.678 1.00 0.00 H new ATOM 509 N CYS A 34 34.323 32.385 27.125 1.00 0.00 N ATOM 510 CA CYS A 34 33.741 31.371 28.006 1.00 0.00 C ATOM 511 C CYS A 34 34.139 31.614 29.471 1.00 0.00 C ATOM 512 O CYS A 34 35.319 31.509 29.812 1.00 0.00 O ATOM 513 CB CYS A 34 34.124 29.962 27.521 1.00 0.00 C ATOM 514 SG CYS A 34 34.403 29.754 25.743 1.00 0.00 S ATOM 0 H CYS A 34 35.250 32.149 26.772 1.00 0.00 H new ATOM 0 HA CYS A 34 32.655 31.449 27.963 1.00 0.00 H new ATOM 0 HB2 CYS A 34 35.031 29.658 28.044 1.00 0.00 H new ATOM 0 HB3 CYS A 34 33.335 29.273 27.823 1.00 0.00 H new ATOM 519 N HIS A 35 33.170 31.933 30.333 1.00 0.00 N ATOM 520 CA HIS A 35 33.362 32.043 31.790 1.00 0.00 C ATOM 521 C HIS A 35 32.846 30.797 32.522 1.00 0.00 C ATOM 522 O HIS A 35 31.647 30.524 32.550 1.00 0.00 O ATOM 523 CB HIS A 35 32.726 33.328 32.337 1.00 0.00 C ATOM 524 CG HIS A 35 33.622 34.532 32.203 1.00 0.00 C ATOM 525 ND1 HIS A 35 34.535 34.960 33.170 1.00 0.00 N ATOM 526 CD2 HIS A 35 33.700 35.362 31.126 1.00 0.00 C ATOM 527 CE1 HIS A 35 35.127 36.054 32.659 1.00 0.00 C ATOM 528 NE2 HIS A 35 34.650 36.316 31.432 1.00 0.00 N ATOM 0 H HIS A 35 32.213 32.126 30.038 1.00 0.00 H new ATOM 0 HA HIS A 35 34.434 32.103 31.979 1.00 0.00 H new ATOM 0 HB2 HIS A 35 31.791 33.517 31.809 1.00 0.00 H new ATOM 0 HB3 HIS A 35 32.475 33.184 33.388 1.00 0.00 H new ATOM 0 HD2 HIS A 35 33.130 35.288 30.212 1.00 0.00 H new ATOM 0 HE1 HIS A 35 35.880 36.640 33.165 1.00 0.00 H new ATOM 0 HE2 HIS A 35 34.939 37.087 30.830 1.00 0.00 H new ATOM 536 N GLY A 36 33.754 30.041 33.144 1.00 0.00 N ATOM 537 CA GLY A 36 33.422 28.782 33.815 1.00 0.00 C ATOM 538 C GLY A 36 32.765 27.781 32.857 1.00 0.00 C ATOM 539 O GLY A 36 33.254 27.549 31.751 1.00 0.00 O ATOM 0 H GLY A 36 34.743 30.286 33.197 1.00 0.00 H new ATOM 0 HA2 GLY A 36 34.328 28.343 34.233 1.00 0.00 H new ATOM 0 HA3 GLY A 36 32.750 28.981 34.649 1.00 0.00 H new ATOM 543 N THR A 37 31.651 27.182 33.269 1.00 0.00 N ATOM 544 CA THR A 37 30.833 26.245 32.473 1.00 0.00 C ATOM 545 C THR A 37 29.789 26.937 31.580 1.00 0.00 C ATOM 546 O THR A 37 28.876 26.262 31.106 1.00 0.00 O ATOM 547 CB THR A 37 30.180 25.200 33.397 1.00 0.00 C ATOM 548 OG1 THR A 37 29.607 25.869 34.495 1.00 0.00 O ATOM 549 CG2 THR A 37 31.217 24.213 33.942 1.00 0.00 C ATOM 0 H THR A 37 31.270 27.336 34.203 1.00 0.00 H new ATOM 0 HA THR A 37 31.511 25.743 31.783 1.00 0.00 H new ATOM 0 HB THR A 37 29.434 24.652 32.821 1.00 0.00 H new ATOM 0 HG1 THR A 37 29.185 25.216 35.092 1.00 0.00 H new ATOM 0 HG21 THR A 37 30.724 23.489 34.590 1.00 0.00 H new ATOM 0 HG22 THR A 37 31.694 23.692 33.112 1.00 0.00 H new ATOM 0 HG23 THR A 37 31.972 24.756 34.512 1.00 0.00 H new ATOM 557 N LYS A 38 29.902 28.260 31.357 1.00 0.00 N ATOM 558 CA LYS A 38 28.918 29.134 30.686 1.00 0.00 C ATOM 559 C LYS A 38 29.585 30.092 29.676 1.00 0.00 C ATOM 560 O LYS A 38 30.792 30.335 29.716 1.00 0.00 O ATOM 561 CB LYS A 38 28.152 29.945 31.761 1.00 0.00 C ATOM 562 CG LYS A 38 27.607 29.141 32.961 1.00 0.00 C ATOM 563 CD LYS A 38 26.545 28.093 32.610 1.00 0.00 C ATOM 564 CE LYS A 38 25.175 28.727 32.349 1.00 0.00 C ATOM 565 NZ LYS A 38 24.116 27.696 32.248 1.00 0.00 N1+ ATOM 0 H LYS A 38 30.728 28.778 31.657 1.00 0.00 H new ATOM 0 HA LYS A 38 28.229 28.504 30.123 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.815 30.722 32.142 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.315 30.449 31.278 1.00 0.00 H new ATOM 0 HG2 LYS A 38 28.441 28.640 33.453 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.183 29.838 33.684 1.00 0.00 H new ATOM 0 HD2 LYS A 38 26.862 27.538 31.727 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.462 27.374 33.425 1.00 0.00 H new ATOM 0 HE2 LYS A 38 24.934 29.422 33.154 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.210 29.307 31.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 23.200 28.155 32.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 24.336 27.048 31.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 24.068 27.159 33.138 1.00 0.00 H new ATOM 579 N CYS A 39 28.797 30.696 28.786 1.00 0.00 N ATOM 580 CA CYS A 39 29.242 31.769 27.884 1.00 0.00 C ATOM 581 C CYS A 39 28.857 33.181 28.374 1.00 0.00 C ATOM 582 O CYS A 39 27.770 33.378 28.926 1.00 0.00 O ATOM 583 CB CYS A 39 28.668 31.501 26.489 1.00 0.00 C ATOM 584 SG CYS A 39 29.619 30.346 25.463 1.00 0.00 S ATOM 0 H CYS A 39 27.814 30.452 28.666 1.00 0.00 H new ATOM 0 HA CYS A 39 30.332 31.757 27.860 1.00 0.00 H new ATOM 0 HB2 CYS A 39 27.656 31.112 26.600 1.00 0.00 H new ATOM 0 HB3 CYS A 39 28.589 32.450 25.959 1.00 0.00 H new ATOM 589 N LYS A 40 29.708 34.183 28.106 1.00 0.00 N ATOM 590 CA LYS A 40 29.434 35.627 28.277 1.00 0.00 C ATOM 591 C LYS A 40 29.956 36.417 27.069 1.00 0.00 C ATOM 592 O LYS A 40 30.688 35.865 26.242 1.00 0.00 O ATOM 593 CB LYS A 40 30.068 36.168 29.575 1.00 0.00 C ATOM 594 CG LYS A 40 29.474 35.542 30.845 1.00 0.00 C ATOM 595 CD LYS A 40 29.880 36.293 32.122 1.00 0.00 C ATOM 596 CE LYS A 40 29.052 37.572 32.321 1.00 0.00 C ATOM 597 NZ LYS A 40 29.550 38.360 33.471 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.647 34.007 27.749 1.00 0.00 H new ATOM 0 HA LYS A 40 28.354 35.754 28.348 1.00 0.00 H new ATOM 0 HB2 LYS A 40 31.141 35.980 29.553 1.00 0.00 H new ATOM 0 HB3 LYS A 40 29.934 37.249 29.614 1.00 0.00 H new ATOM 0 HG2 LYS A 40 28.387 35.531 30.765 1.00 0.00 H new ATOM 0 HG3 LYS A 40 29.799 34.504 30.920 1.00 0.00 H new ATOM 0 HD2 LYS A 40 29.751 35.639 32.984 1.00 0.00 H new ATOM 0 HD3 LYS A 40 30.938 36.549 32.072 1.00 0.00 H new ATOM 0 HE2 LYS A 40 29.093 38.179 31.416 1.00 0.00 H new ATOM 0 HE3 LYS A 40 28.006 37.310 32.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 28.972 39.217 33.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 29.488 37.787 34.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 30.541 38.630 33.304 1.00 0.00 H new ATOM 611 N CYS A 41 29.616 37.705 26.979 1.00 0.00 N ATOM 612 CA CYS A 41 30.156 38.588 25.944 1.00 0.00 C ATOM 613 C CYS A 41 31.283 39.507 26.436 1.00 0.00 C ATOM 614 O CYS A 41 31.378 39.834 27.619 1.00 0.00 O ATOM 615 CB CYS A 41 29.051 39.374 25.238 1.00 0.00 C ATOM 616 SG CYS A 41 27.682 38.369 24.576 1.00 0.00 S ATOM 0 H CYS A 41 28.964 38.162 27.616 1.00 0.00 H new ATOM 0 HA CYS A 41 30.619 37.928 25.211 1.00 0.00 H new ATOM 0 HB2 CYS A 41 28.640 40.101 25.939 1.00 0.00 H new ATOM 0 HB3 CYS A 41 29.496 39.938 24.418 1.00 0.00 H new ATOM 621 N GLY A 42 32.134 39.943 25.504 1.00 0.00 N ATOM 622 CA GLY A 42 33.327 40.748 25.772 1.00 0.00 C ATOM 623 C GLY A 42 33.083 42.244 25.581 1.00 0.00 C ATOM 624 O GLY A 42 32.703 42.942 26.525 1.00 0.00 O ATOM 0 H GLY A 42 32.008 39.739 24.513 1.00 0.00 H new ATOM 0 HA2 GLY A 42 33.661 40.566 26.793 1.00 0.00 H new ATOM 0 HA3 GLY A 42 34.132 40.428 25.111 1.00 0.00 H new ATOM 628 N VAL A 43 33.314 42.742 24.364 1.00 0.00 N ATOM 629 CA VAL A 43 33.133 44.136 23.934 1.00 0.00 C ATOM 630 C VAL A 43 32.523 44.194 22.518 1.00 0.00 C ATOM 631 O VAL A 43 32.421 43.155 21.863 1.00 0.00 O ATOM 632 CB VAL A 43 34.485 44.900 23.969 1.00 0.00 C ATOM 633 CG1 VAL A 43 35.123 44.867 25.361 1.00 0.00 C ATOM 634 CG2 VAL A 43 35.493 44.390 22.934 1.00 0.00 C ATOM 0 H VAL A 43 33.653 42.150 23.605 1.00 0.00 H new ATOM 0 HA VAL A 43 32.444 44.618 24.628 1.00 0.00 H new ATOM 0 HB VAL A 43 34.237 45.930 23.712 1.00 0.00 H new ATOM 0 HG11 VAL A 43 36.066 45.413 25.342 1.00 0.00 H new ATOM 0 HG12 VAL A 43 34.450 45.332 26.081 1.00 0.00 H new ATOM 0 HG13 VAL A 43 35.308 43.833 25.652 1.00 0.00 H new ATOM 0 HG21 VAL A 43 36.416 44.965 23.011 1.00 0.00 H new ATOM 0 HG22 VAL A 43 35.705 43.337 23.121 1.00 0.00 H new ATOM 0 HG23 VAL A 43 35.076 44.504 21.933 1.00 0.00 H new ATOM 644 N PRO A 44 32.102 45.373 22.033 1.00 0.00 N ATOM 645 CA PRO A 44 31.728 45.629 20.641 1.00 0.00 C ATOM 646 C PRO A 44 32.767 45.169 19.601 1.00 0.00 C ATOM 647 O PRO A 44 33.917 45.621 19.606 1.00 0.00 O ATOM 648 CB PRO A 44 31.532 47.147 20.595 1.00 0.00 C ATOM 649 CG PRO A 44 30.958 47.468 21.967 1.00 0.00 C ATOM 650 CD PRO A 44 31.745 46.515 22.861 1.00 0.00 C ATOM 0 HA PRO A 44 30.841 45.056 20.369 1.00 0.00 H new ATOM 0 HB2 PRO A 44 32.473 47.669 20.421 1.00 0.00 H new ATOM 0 HB3 PRO A 44 30.852 47.441 19.796 1.00 0.00 H new ATOM 0 HG2 PRO A 44 31.114 48.511 22.242 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.885 47.283 22.016 1.00 0.00 H new ATOM 0 HD2 PRO A 44 32.637 47.001 23.257 1.00 0.00 H new ATOM 0 HD3 PRO A 44 31.146 46.202 23.717 1.00 0.00 H new ATOM 658 N ILE A 45 32.351 44.320 18.657 1.00 0.00 N ATOM 659 CA ILE A 45 33.214 43.726 17.611 1.00 0.00 C ATOM 660 C ILE A 45 33.758 44.751 16.602 1.00 0.00 C ATOM 661 O ILE A 45 34.753 44.481 15.930 1.00 0.00 O ATOM 662 CB ILE A 45 32.472 42.591 16.871 1.00 0.00 C ATOM 663 CG1 ILE A 45 31.278 43.102 16.035 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.009 41.522 17.865 1.00 0.00 C ATOM 665 CD1 ILE A 45 31.604 43.216 14.543 1.00 0.00 C ATOM 0 H ILE A 45 31.380 44.014 18.590 1.00 0.00 H new ATOM 0 HA ILE A 45 34.080 43.320 18.134 1.00 0.00 H new ATOM 0 HB ILE A 45 33.182 42.152 16.170 1.00 0.00 H new ATOM 0 HG12 ILE A 45 30.433 42.427 16.167 1.00 0.00 H new ATOM 0 HG13 ILE A 45 30.969 44.077 16.410 1.00 0.00 H new ATOM 0 HG21 ILE A 45 31.488 40.729 17.329 1.00 0.00 H new ATOM 0 HG22 ILE A 45 32.874 41.105 18.380 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.335 41.971 18.594 1.00 0.00 H new ATOM 0 HD11 ILE A 45 30.728 43.580 14.006 1.00 0.00 H new ATOM 0 HD12 ILE A 45 32.430 43.913 14.403 1.00 0.00 H new ATOM 0 HD13 ILE A 45 31.886 42.237 14.156 1.00 0.00 H new ATOM 677 N SER A 46 33.094 45.906 16.493 1.00 0.00 N ATOM 678 CA SER A 46 33.501 47.136 15.817 1.00 0.00 C ATOM 679 C SER A 46 34.249 46.974 14.486 1.00 0.00 C ATOM 680 O SER A 46 35.302 47.582 14.265 1.00 0.00 O ATOM 681 CB SER A 46 34.213 48.014 16.839 1.00 0.00 C ATOM 682 OG SER A 46 33.456 48.126 18.037 1.00 0.00 O ATOM 0 H SER A 46 32.172 46.010 16.916 1.00 0.00 H new ATOM 0 HA SER A 46 32.598 47.632 15.461 1.00 0.00 H new ATOM 0 HB2 SER A 46 35.193 47.594 17.063 1.00 0.00 H new ATOM 0 HB3 SER A 46 34.380 49.005 16.417 1.00 0.00 H new ATOM 0 HG SER A 46 33.678 47.382 18.635 1.00 0.00 H new ATOM 688 N TYR A 47 33.694 46.150 13.585 1.00 0.00 N ATOM 689 CA TYR A 47 34.212 45.792 12.264 1.00 0.00 C ATOM 690 C TYR A 47 35.721 45.433 12.210 1.00 0.00 C ATOM 691 O TYR A 47 36.404 45.777 11.238 1.00 0.00 O ATOM 692 CB TYR A 47 33.776 46.855 11.245 1.00 0.00 C ATOM 693 CG TYR A 47 32.275 47.010 11.052 1.00 0.00 C ATOM 694 CD1 TYR A 47 31.590 46.131 10.190 1.00 0.00 C ATOM 695 CD2 TYR A 47 31.569 48.050 11.693 1.00 0.00 C ATOM 696 CE1 TYR A 47 30.211 46.292 9.961 1.00 0.00 C ATOM 697 CE2 TYR A 47 30.183 48.205 11.479 1.00 0.00 C ATOM 698 CZ TYR A 47 29.503 47.329 10.603 1.00 0.00 C ATOM 699 OH TYR A 47 28.178 47.490 10.345 1.00 0.00 O ATOM 0 H TYR A 47 32.807 45.685 13.778 1.00 0.00 H new ATOM 0 HA TYR A 47 33.760 44.839 11.988 1.00 0.00 H new ATOM 0 HB2 TYR A 47 34.185 47.817 11.554 1.00 0.00 H new ATOM 0 HB3 TYR A 47 34.224 46.613 10.281 1.00 0.00 H new ATOM 0 HD1 TYR A 47 32.126 45.330 9.703 1.00 0.00 H new ATOM 0 HD2 TYR A 47 32.091 48.730 12.350 1.00 0.00 H new ATOM 0 HE1 TYR A 47 29.694 45.620 9.292 1.00 0.00 H new ATOM 0 HE2 TYR A 47 29.643 48.992 11.984 1.00 0.00 H new ATOM 0 HH TYR A 47 27.833 48.246 10.865 1.00 0.00 H new ATOM 709 N LEU A 48 36.252 44.763 13.244 1.00 0.00 N ATOM 710 CA LEU A 48 37.645 44.306 13.371 1.00 0.00 C ATOM 711 C LEU A 48 37.894 42.946 12.698 1.00 0.00 C ATOM 712 O LEU A 48 38.863 42.834 11.907 1.00 0.00 O ATOM 713 CB LEU A 48 37.973 44.334 14.882 1.00 0.00 C ATOM 714 CG LEU A 48 39.370 43.829 15.245 1.00 0.00 C ATOM 715 CD1 LEU A 48 40.476 44.711 14.679 1.00 0.00 C ATOM 716 CD2 LEU A 48 39.538 43.776 16.760 1.00 0.00 C ATOM 717 OXT LEU A 48 37.133 41.987 12.959 1.00 0.00 O1- ATOM 0 H LEU A 48 35.691 44.512 14.058 1.00 0.00 H new ATOM 0 HA LEU A 48 38.325 44.966 12.833 1.00 0.00 H new ATOM 0 HB2 LEU A 48 37.867 45.357 15.244 1.00 0.00 H new ATOM 0 HB3 LEU A 48 37.235 43.731 15.411 1.00 0.00 H new ATOM 0 HG LEU A 48 39.458 42.834 14.808 1.00 0.00 H new ATOM 0 HD11 LEU A 48 41.447 44.307 14.967 1.00 0.00 H new ATOM 0 HD12 LEU A 48 40.401 44.736 13.592 1.00 0.00 H new ATOM 0 HD13 LEU A 48 40.373 45.722 15.073 1.00 0.00 H new ATOM 0 HD21 LEU A 48 40.537 43.415 17.003 1.00 0.00 H new ATOM 0 HD22 LEU A 48 39.402 44.774 17.176 1.00 0.00 H new ATOM 0 HD23 LEU A 48 38.795 43.101 17.185 1.00 0.00 H new TER 729 LEU A 48