USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=11 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 37 THR OG1 : rot 180:sc= 0.175 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 139:sc= 0.185 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -166:sc= -0.0152 (180deg=-0.297) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 MET CE :methyl 167:sc=-0.00475 (180deg=-0.194) USER MOD Single : A 6 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00738) USER MOD Single : A 7 ASN : amide:sc= -0.339 X(o=-0.34,f=0) USER MOD Single : A 8 GLN : amide:sc= 1.22 K(o=1.2,f=-6.8!) USER MOD Single : A 14 ASN : amide:sc= 0.938 K(o=0.94,f=-0.22) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 141:sc= 1.22 (180deg=0.387) USER MOD Single : A 24 HIS : no HD1:sc= -1.17 X(o=-1.2,f=-1) USER MOD Single : A 26 LYS NZ :NH3+ -174:sc= 1.23 (180deg=1.16) USER MOD Single : A 30 LYS NZ :NH3+ 174:sc= 0.759 (180deg=0.751) USER MOD Single : A 35 HIS : no HE2:sc= -0.0822 K(o=-0.082,f=-0.9) 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 -34:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 18.354 19.191 32.609 1.00 0.00 N ATOM 2 CA VAL A 1 18.999 20.217 31.763 1.00 0.00 C ATOM 3 C VAL A 1 20.380 19.725 31.366 1.00 0.00 C ATOM 4 O VAL A 1 21.187 19.372 32.229 1.00 0.00 O ATOM 5 CB VAL A 1 19.076 21.594 32.447 1.00 0.00 C ATOM 6 CG1 VAL A 1 19.658 22.656 31.502 1.00 0.00 C ATOM 7 CG2 VAL A 1 17.686 22.070 32.891 1.00 0.00 C ATOM 0 H1 VAL A 1 17.338 19.398 32.692 1.00 0.00 H new ATOM 0 H2 VAL A 1 18.482 18.254 32.177 1.00 0.00 H new ATOM 0 H3 VAL A 1 18.787 19.198 33.555 1.00 0.00 H new ATOM 0 HA VAL A 1 18.384 20.362 30.875 1.00 0.00 H new ATOM 0 HB VAL A 1 19.725 21.474 33.314 1.00 0.00 H new ATOM 0 HG11 VAL A 1 19.699 23.617 32.015 1.00 0.00 H new ATOM 0 HG12 VAL A 1 20.664 22.363 31.200 1.00 0.00 H new ATOM 0 HG13 VAL A 1 19.025 22.743 30.619 1.00 0.00 H new ATOM 0 HG21 VAL A 1 17.771 23.045 33.371 1.00 0.00 H new ATOM 0 HG22 VAL A 1 17.034 22.149 32.021 1.00 0.00 H new ATOM 0 HG23 VAL A 1 17.264 21.354 33.597 1.00 0.00 H new ATOM 19 N HIS A 2 20.684 19.715 30.067 1.00 0.00 N ATOM 20 CA HIS A 2 21.933 19.193 29.497 1.00 0.00 C ATOM 21 C HIS A 2 23.104 20.179 29.640 1.00 0.00 C ATOM 22 O HIS A 2 23.747 20.549 28.656 1.00 0.00 O ATOM 23 CB HIS A 2 21.704 18.755 28.038 1.00 0.00 C ATOM 24 CG HIS A 2 20.685 17.666 27.837 1.00 0.00 C ATOM 25 ND1 HIS A 2 20.548 16.528 28.632 1.00 0.00 N ATOM 26 CD2 HIS A 2 19.820 17.572 26.788 1.00 0.00 C ATOM 27 CE1 HIS A 2 19.599 15.773 28.043 1.00 0.00 C ATOM 28 NE2 HIS A 2 19.138 16.385 26.937 1.00 0.00 N ATOM 0 H HIS A 2 20.049 20.081 29.358 1.00 0.00 H new ATOM 0 HA HIS A 2 22.226 18.314 30.072 1.00 0.00 H new ATOM 0 HB2 HIS A 2 21.396 19.627 27.460 1.00 0.00 H new ATOM 0 HB3 HIS A 2 22.655 18.418 27.625 1.00 0.00 H new ATOM 0 HD2 HIS A 2 19.694 18.291 25.992 1.00 0.00 H new ATOM 0 HE1 HIS A 2 19.258 14.815 28.407 1.00 0.00 H new ATOM 0 HE2 HIS A 2 18.410 16.031 26.317 1.00 0.00 H new ATOM 36 N LYS A 3 23.382 20.656 30.857 1.00 0.00 N ATOM 37 CA LYS A 3 24.417 21.670 31.149 1.00 0.00 C ATOM 38 C LYS A 3 25.854 21.126 31.213 1.00 0.00 C ATOM 39 O LYS A 3 26.650 21.526 32.061 1.00 0.00 O ATOM 40 CB LYS A 3 23.974 22.650 32.253 1.00 0.00 C ATOM 41 CG LYS A 3 23.339 22.027 33.498 1.00 0.00 C ATOM 42 CD LYS A 3 24.252 21.028 34.207 1.00 0.00 C ATOM 43 CE LYS A 3 23.429 20.372 35.306 1.00 0.00 C ATOM 44 NZ LYS A 3 24.206 19.330 36.008 1.00 0.00 N1+ ATOM 0 H LYS A 3 22.885 20.344 31.691 1.00 0.00 H new ATOM 0 HA LYS A 3 24.501 22.305 30.267 1.00 0.00 H new ATOM 0 HB2 LYS A 3 24.843 23.229 32.566 1.00 0.00 H new ATOM 0 HB3 LYS A 3 23.262 23.353 31.821 1.00 0.00 H new ATOM 0 HG2 LYS A 3 23.069 22.820 34.195 1.00 0.00 H new ATOM 0 HG3 LYS A 3 22.414 21.525 33.213 1.00 0.00 H new ATOM 0 HD2 LYS A 3 24.624 20.281 33.506 1.00 0.00 H new ATOM 0 HD3 LYS A 3 25.123 21.532 34.626 1.00 0.00 H new ATOM 0 HE2 LYS A 3 23.103 21.128 36.020 1.00 0.00 H new ATOM 0 HE3 LYS A 3 22.530 19.931 34.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 23.619 18.901 36.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 24.496 18.597 35.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 25.051 19.758 36.438 1.00 0.00 H new ATOM 58 N MET A 4 26.166 20.218 30.286 1.00 0.00 N ATOM 59 CA MET A 4 27.457 19.549 30.090 1.00 0.00 C ATOM 60 C MET A 4 27.792 19.589 28.593 1.00 0.00 C ATOM 61 O MET A 4 27.377 18.720 27.827 1.00 0.00 O ATOM 62 CB MET A 4 27.390 18.105 30.628 1.00 0.00 C ATOM 63 CG MET A 4 26.911 18.068 32.084 1.00 0.00 C ATOM 64 SD MET A 4 27.150 16.503 32.975 1.00 0.00 S ATOM 65 CE MET A 4 28.959 16.433 33.074 1.00 0.00 C ATOM 0 H MET A 4 25.475 19.908 29.603 1.00 0.00 H new ATOM 0 HA MET A 4 28.247 20.058 30.642 1.00 0.00 H new ATOM 0 HB2 MET A 4 26.715 17.516 30.007 1.00 0.00 H new ATOM 0 HB3 MET A 4 28.375 17.643 30.556 1.00 0.00 H new ATOM 0 HG2 MET A 4 27.427 18.856 32.633 1.00 0.00 H new ATOM 0 HG3 MET A 4 25.849 18.311 32.100 1.00 0.00 H new ATOM 0 HE1 MET A 4 29.255 15.661 33.785 1.00 0.00 H new ATOM 0 HE2 MET A 4 29.368 16.198 32.092 1.00 0.00 H new ATOM 0 HE3 MET A 4 29.343 17.398 33.405 1.00 0.00 H new ATOM 75 N ALA A 5 28.435 20.674 28.156 1.00 0.00 N ATOM 76 CA ALA A 5 28.683 21.063 26.757 1.00 0.00 C ATOM 77 C ALA A 5 27.465 21.106 25.798 1.00 0.00 C ATOM 78 O ALA A 5 27.638 21.320 24.596 1.00 0.00 O ATOM 79 CB ALA A 5 29.851 20.236 26.211 1.00 0.00 C ATOM 0 H ALA A 5 28.824 21.353 28.810 1.00 0.00 H new ATOM 0 HA ALA A 5 28.944 22.121 26.791 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.043 20.517 25.175 1.00 0.00 H new ATOM 0 HB2 ALA A 5 30.742 20.426 26.809 1.00 0.00 H new ATOM 0 HB3 ALA A 5 29.600 19.176 26.259 1.00 0.00 H new ATOM 85 N LYS A 6 26.236 20.954 26.309 1.00 0.00 N ATOM 86 CA LYS A 6 24.980 20.918 25.542 1.00 0.00 C ATOM 87 C LYS A 6 23.992 22.024 25.948 1.00 0.00 C ATOM 88 O LYS A 6 22.822 21.970 25.577 1.00 0.00 O ATOM 89 CB LYS A 6 24.408 19.486 25.590 1.00 0.00 C ATOM 90 CG LYS A 6 25.153 18.554 24.619 1.00 0.00 C ATOM 91 CD LYS A 6 24.563 17.133 24.616 1.00 0.00 C ATOM 92 CE LYS A 6 25.326 16.180 23.684 1.00 0.00 C ATOM 93 NZ LYS A 6 25.213 16.560 22.253 1.00 0.00 N1+ ATOM 0 H LYS A 6 26.081 20.848 27.312 1.00 0.00 H new ATOM 0 HA LYS A 6 25.185 21.154 24.498 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.486 19.095 26.604 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.348 19.507 25.337 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.106 18.968 23.612 1.00 0.00 H new ATOM 0 HG3 LYS A 6 26.206 18.509 24.896 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.580 16.734 25.630 1.00 0.00 H new ATOM 0 HD3 LYS A 6 23.518 17.178 24.308 1.00 0.00 H new ATOM 0 HE2 LYS A 6 26.378 16.165 23.969 1.00 0.00 H new ATOM 0 HE3 LYS A 6 24.946 15.167 23.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 25.704 15.855 21.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 24.210 16.598 21.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 25.646 17.494 22.107 1.00 0.00 H new ATOM 107 N ASN A 7 24.453 23.022 26.709 1.00 0.00 N ATOM 108 CA ASN A 7 23.738 24.287 26.966 1.00 0.00 C ATOM 109 C ASN A 7 24.695 25.497 26.915 1.00 0.00 C ATOM 110 O ASN A 7 24.316 26.561 26.430 1.00 0.00 O ATOM 111 CB ASN A 7 22.993 24.265 28.323 1.00 0.00 C ATOM 112 CG ASN A 7 21.592 23.681 28.260 1.00 0.00 C ATOM 113 OD1 ASN A 7 20.595 24.386 28.316 1.00 0.00 O ATOM 114 ND2 ASN A 7 21.467 22.383 28.159 1.00 0.00 N ATOM 0 H ASN A 7 25.358 22.976 27.178 1.00 0.00 H new ATOM 0 HA ASN A 7 22.999 24.391 26.172 1.00 0.00 H new ATOM 0 HB2 ASN A 7 23.582 23.690 29.038 1.00 0.00 H new ATOM 0 HB3 ASN A 7 22.932 25.283 28.707 1.00 0.00 H new ATOM 0 HD21 ASN A 7 20.539 21.961 28.127 1.00 0.00 H new ATOM 0 HD22 ASN A 7 22.298 21.793 28.112 1.00 0.00 H new ATOM 121 N GLN A 8 25.946 25.341 27.361 1.00 0.00 N ATOM 122 CA GLN A 8 26.955 26.406 27.468 1.00 0.00 C ATOM 123 C GLN A 8 27.712 26.652 26.153 1.00 0.00 C ATOM 124 O GLN A 8 28.928 26.820 26.135 1.00 0.00 O ATOM 125 CB GLN A 8 27.900 26.154 28.650 1.00 0.00 C ATOM 126 CG GLN A 8 28.562 24.769 28.611 1.00 0.00 C ATOM 127 CD GLN A 8 27.740 23.790 29.421 1.00 0.00 C ATOM 128 OE1 GLN A 8 26.904 23.060 28.900 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.919 23.806 30.716 1.00 0.00 N ATOM 0 H GLN A 8 26.299 24.435 27.670 1.00 0.00 H new ATOM 0 HA GLN A 8 26.417 27.333 27.669 1.00 0.00 H new ATOM 0 HB2 GLN A 8 28.675 26.920 28.657 1.00 0.00 H new ATOM 0 HB3 GLN A 8 27.342 26.257 29.581 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.646 24.424 27.581 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.574 24.827 29.011 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.621 24.422 31.126 1.00 0.00 H new ATOM 0 HE22 GLN A 8 27.357 23.202 31.316 1.00 0.00 H new ATOM 138 N PHE A 9 27.004 26.616 25.025 1.00 0.00 N ATOM 139 CA PHE A 9 27.561 26.767 23.670 1.00 0.00 C ATOM 140 C PHE A 9 28.638 25.730 23.304 1.00 0.00 C ATOM 141 O PHE A 9 29.308 25.885 22.283 1.00 0.00 O ATOM 142 CB PHE A 9 28.065 28.209 23.462 1.00 0.00 C ATOM 143 CG PHE A 9 27.066 29.262 23.894 1.00 0.00 C ATOM 144 CD1 PHE A 9 26.118 29.759 22.983 1.00 0.00 C ATOM 145 CD2 PHE A 9 27.026 29.682 25.234 1.00 0.00 C ATOM 146 CE1 PHE A 9 25.121 30.646 23.421 1.00 0.00 C ATOM 147 CE2 PHE A 9 26.038 30.577 25.670 1.00 0.00 C ATOM 148 CZ PHE A 9 25.083 31.053 24.764 1.00 0.00 C ATOM 0 H PHE A 9 25.994 26.477 25.023 1.00 0.00 H new ATOM 0 HA PHE A 9 26.742 26.566 22.979 1.00 0.00 H new ATOM 0 HB2 PHE A 9 28.991 28.347 24.020 1.00 0.00 H new ATOM 0 HB3 PHE A 9 28.303 28.355 22.408 1.00 0.00 H new ATOM 0 HD1 PHE A 9 26.156 29.459 21.946 1.00 0.00 H new ATOM 0 HD2 PHE A 9 27.761 29.313 25.934 1.00 0.00 H new ATOM 0 HE1 PHE A 9 24.383 31.015 22.724 1.00 0.00 H new ATOM 0 HE2 PHE A 9 26.014 30.898 26.701 1.00 0.00 H new ATOM 0 HZ PHE A 9 24.315 31.735 25.099 1.00 0.00 H new ATOM 158 N GLY A 10 28.811 24.676 24.111 1.00 0.00 N ATOM 159 CA GLY A 10 29.923 23.732 23.997 1.00 0.00 C ATOM 160 C GLY A 10 31.261 24.206 24.587 1.00 0.00 C ATOM 161 O GLY A 10 32.245 23.480 24.444 1.00 0.00 O ATOM 0 H GLY A 10 28.170 24.454 24.873 1.00 0.00 H new ATOM 0 HA2 GLY A 10 29.638 22.802 24.490 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.073 23.501 22.942 1.00 0.00 H new ATOM 165 N CYS A 11 31.336 25.366 25.256 1.00 0.00 N ATOM 166 CA CYS A 11 32.555 25.871 25.891 1.00 0.00 C ATOM 167 C CYS A 11 32.467 25.853 27.415 1.00 0.00 C ATOM 168 O CYS A 11 31.455 26.210 28.013 1.00 0.00 O ATOM 169 CB CYS A 11 32.960 27.230 25.331 1.00 0.00 C ATOM 170 SG CYS A 11 31.854 28.606 25.688 1.00 0.00 S ATOM 0 H CYS A 11 30.536 25.988 25.371 1.00 0.00 H new ATOM 0 HA CYS A 11 33.360 25.182 25.637 1.00 0.00 H new ATOM 0 HB2 CYS A 11 33.949 27.478 25.717 1.00 0.00 H new ATOM 0 HB3 CYS A 11 33.054 27.139 24.249 1.00 0.00 H new ATOM 175 N PHE A 12 33.542 25.382 28.045 1.00 0.00 N ATOM 176 CA PHE A 12 33.599 25.200 29.497 1.00 0.00 C ATOM 177 C PHE A 12 35.040 25.279 30.032 1.00 0.00 C ATOM 178 O PHE A 12 35.979 25.370 29.244 1.00 0.00 O ATOM 179 CB PHE A 12 32.901 23.881 29.877 1.00 0.00 C ATOM 180 CG PHE A 12 33.633 22.602 29.516 1.00 0.00 C ATOM 181 CD1 PHE A 12 34.222 21.831 30.535 1.00 0.00 C ATOM 182 CD2 PHE A 12 33.682 22.148 28.183 1.00 0.00 C ATOM 183 CE1 PHE A 12 34.840 20.610 30.230 1.00 0.00 C ATOM 184 CE2 PHE A 12 34.300 20.922 27.877 1.00 0.00 C ATOM 185 CZ PHE A 12 34.874 20.148 28.901 1.00 0.00 C ATOM 0 H PHE A 12 34.400 25.115 27.563 1.00 0.00 H new ATOM 0 HA PHE A 12 33.064 26.020 29.975 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.728 23.884 30.953 1.00 0.00 H new ATOM 0 HB3 PHE A 12 31.922 23.862 29.397 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.198 22.181 31.556 1.00 0.00 H new ATOM 0 HD2 PHE A 12 33.244 22.742 27.395 1.00 0.00 H new ATOM 0 HE1 PHE A 12 35.291 20.023 31.016 1.00 0.00 H new ATOM 0 HE2 PHE A 12 34.334 20.575 26.855 1.00 0.00 H new ATOM 0 HZ PHE A 12 35.340 19.202 28.668 1.00 0.00 H new ATOM 195 N ALA A 13 35.214 25.259 31.361 1.00 0.00 N ATOM 196 CA ALA A 13 36.500 25.388 32.063 1.00 0.00 C ATOM 197 C ALA A 13 37.353 26.606 31.629 1.00 0.00 C ATOM 198 O ALA A 13 38.578 26.523 31.527 1.00 0.00 O ATOM 199 CB ALA A 13 37.239 24.048 31.997 1.00 0.00 C ATOM 0 H ALA A 13 34.430 25.148 32.004 1.00 0.00 H new ATOM 0 HA ALA A 13 36.293 25.618 33.108 1.00 0.00 H new ATOM 0 HB1 ALA A 13 38.194 24.133 32.515 1.00 0.00 H new ATOM 0 HB2 ALA A 13 36.635 23.276 32.474 1.00 0.00 H new ATOM 0 HB3 ALA A 13 37.414 23.780 30.955 1.00 0.00 H new ATOM 205 N ASN A 14 36.692 27.726 31.309 1.00 0.00 N ATOM 206 CA ASN A 14 37.262 28.926 30.708 1.00 0.00 C ATOM 207 C ASN A 14 38.046 28.674 29.393 1.00 0.00 C ATOM 208 O ASN A 14 38.955 29.439 29.059 1.00 0.00 O ATOM 209 CB ASN A 14 37.975 29.778 31.789 1.00 0.00 C ATOM 210 CG ASN A 14 37.854 31.279 31.557 1.00 0.00 C ATOM 211 OD1 ASN A 14 37.361 32.042 32.379 1.00 0.00 O ATOM 212 ND2 ASN A 14 38.291 31.775 30.433 1.00 0.00 N ATOM 0 H ASN A 14 35.690 27.818 31.474 1.00 0.00 H new ATOM 0 HA ASN A 14 36.446 29.545 30.336 1.00 0.00 H new ATOM 0 HB2 ASN A 14 37.557 29.535 32.766 1.00 0.00 H new ATOM 0 HB3 ASN A 14 39.030 29.507 31.817 1.00 0.00 H new ATOM 0 HD21 ASN A 14 38.218 32.777 30.255 1.00 0.00 H new ATOM 0 HD22 ASN A 14 38.706 31.161 29.732 1.00 0.00 H new ATOM 219 N VAL A 15 37.713 27.629 28.621 1.00 0.00 N ATOM 220 CA VAL A 15 38.335 27.330 27.319 1.00 0.00 C ATOM 221 C VAL A 15 37.465 27.931 26.209 1.00 0.00 C ATOM 222 O VAL A 15 36.261 28.113 26.384 1.00 0.00 O ATOM 223 CB VAL A 15 38.561 25.810 27.145 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.404 25.467 25.905 1.00 0.00 C ATOM 225 CG2 VAL A 15 39.309 25.189 28.331 1.00 0.00 C ATOM 0 H VAL A 15 36.993 26.957 28.886 1.00 0.00 H new ATOM 0 HA VAL A 15 39.324 27.785 27.264 1.00 0.00 H new ATOM 0 HB VAL A 15 37.552 25.408 27.055 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.528 24.386 25.837 1.00 0.00 H new ATOM 0 HG12 VAL A 15 38.900 25.831 25.010 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.383 25.940 25.988 1.00 0.00 H new ATOM 0 HG21 VAL A 15 39.442 24.121 28.159 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.285 25.664 28.435 1.00 0.00 H new ATOM 0 HG23 VAL A 15 38.733 25.340 29.244 1.00 0.00 H new ATOM 235 N ASP A 16 38.038 28.203 25.038 1.00 0.00 N ATOM 236 CA ASP A 16 37.335 28.723 23.858 1.00 0.00 C ATOM 237 C ASP A 16 37.207 27.599 22.853 1.00 0.00 C ATOM 238 O ASP A 16 37.714 27.592 21.733 1.00 0.00 O ATOM 239 CB ASP A 16 38.015 30.006 23.348 1.00 0.00 C ATOM 240 CG ASP A 16 37.334 30.646 22.135 1.00 0.00 C ATOM 241 OD1 ASP A 16 36.103 30.492 21.950 1.00 0.00 O ATOM 242 OD2 ASP A 16 38.036 31.347 21.370 1.00 0.00 O1- ATOM 0 H ASP A 16 39.035 28.065 24.875 1.00 0.00 H new ATOM 0 HA ASP A 16 36.319 29.043 24.091 1.00 0.00 H new ATOM 0 HB2 ASP A 16 38.044 30.734 24.159 1.00 0.00 H new ATOM 0 HB3 ASP A 16 39.049 29.776 23.089 1.00 0.00 H new ATOM 247 N VAL A 17 36.516 26.602 23.382 1.00 0.00 N ATOM 248 CA VAL A 17 36.270 25.282 22.847 1.00 0.00 C ATOM 249 C VAL A 17 35.510 25.364 21.506 1.00 0.00 C ATOM 250 O VAL A 17 34.879 26.382 21.202 1.00 0.00 O ATOM 251 CB VAL A 17 35.494 24.517 23.927 1.00 0.00 C ATOM 252 CG1 VAL A 17 35.546 23.004 23.641 1.00 0.00 C ATOM 253 CG2 VAL A 17 35.956 24.609 25.367 1.00 0.00 C ATOM 0 H VAL A 17 36.069 26.715 24.292 1.00 0.00 H new ATOM 0 HA VAL A 17 37.198 24.758 22.617 1.00 0.00 H new ATOM 0 HB VAL A 17 34.521 25.004 23.857 1.00 0.00 H new ATOM 0 HG11 VAL A 17 34.993 22.469 24.413 1.00 0.00 H new ATOM 0 HG12 VAL A 17 35.099 22.802 22.668 1.00 0.00 H new ATOM 0 HG13 VAL A 17 36.583 22.669 23.640 1.00 0.00 H new ATOM 0 HG21 VAL A 17 35.299 24.011 25.999 1.00 0.00 H new ATOM 0 HG22 VAL A 17 36.976 24.234 25.446 1.00 0.00 H new ATOM 0 HG23 VAL A 17 35.925 25.649 25.693 1.00 0.00 H new ATOM 263 N LYS A 18 35.574 24.294 20.701 1.00 0.00 N ATOM 264 CA LYS A 18 35.141 24.224 19.290 1.00 0.00 C ATOM 265 C LYS A 18 33.721 24.706 18.969 1.00 0.00 C ATOM 266 O LYS A 18 33.492 25.102 17.828 1.00 0.00 O ATOM 267 CB LYS A 18 35.338 22.791 18.759 1.00 0.00 C ATOM 268 CG LYS A 18 36.802 22.325 18.668 1.00 0.00 C ATOM 269 CD LYS A 18 37.714 23.239 17.834 1.00 0.00 C ATOM 270 CE LYS A 18 37.161 23.527 16.433 1.00 0.00 C ATOM 271 NZ LYS A 18 38.063 24.415 15.667 1.00 0.00 N1+ ATOM 0 H LYS A 18 35.949 23.404 21.030 1.00 0.00 H new ATOM 0 HA LYS A 18 35.781 24.945 18.782 1.00 0.00 H new ATOM 0 HB2 LYS A 18 34.793 22.103 19.405 1.00 0.00 H new ATOM 0 HB3 LYS A 18 34.889 22.722 17.768 1.00 0.00 H new ATOM 0 HG2 LYS A 18 37.209 22.250 19.676 1.00 0.00 H new ATOM 0 HG3 LYS A 18 36.825 21.323 18.240 1.00 0.00 H new ATOM 0 HD2 LYS A 18 37.855 24.182 18.363 1.00 0.00 H new ATOM 0 HD3 LYS A 18 38.696 22.775 17.742 1.00 0.00 H new ATOM 0 HE2 LYS A 18 37.027 22.589 15.894 1.00 0.00 H new ATOM 0 HE3 LYS A 18 36.178 23.990 16.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 37.660 24.590 14.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 38.171 25.319 16.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 38.994 23.962 15.567 1.00 0.00 H new ATOM 285 N GLY A 19 32.792 24.737 19.920 1.00 0.00 N ATOM 286 CA GLY A 19 31.473 25.358 19.750 1.00 0.00 C ATOM 287 C GLY A 19 31.484 26.879 19.487 1.00 0.00 C ATOM 288 O GLY A 19 30.453 27.420 19.080 1.00 0.00 O ATOM 0 H GLY A 19 32.931 24.328 20.844 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.964 24.867 18.921 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.882 25.166 20.646 1.00 0.00 H new ATOM 292 N ASP A 20 32.635 27.546 19.662 1.00 0.00 N ATOM 293 CA ASP A 20 32.920 28.962 19.369 1.00 0.00 C ATOM 294 C ASP A 20 31.816 29.935 19.829 1.00 0.00 C ATOM 295 O ASP A 20 30.991 30.394 19.028 1.00 0.00 O ATOM 296 CB ASP A 20 33.277 29.174 17.888 1.00 0.00 C ATOM 297 CG ASP A 20 34.628 28.584 17.438 1.00 0.00 C ATOM 298 OD1 ASP A 20 35.626 28.644 18.202 1.00 0.00 O ATOM 299 OD2 ASP A 20 34.737 28.151 16.264 1.00 0.00 O1- ATOM 0 H ASP A 20 33.456 27.074 20.042 1.00 0.00 H new ATOM 0 HA ASP A 20 33.795 29.210 19.970 1.00 0.00 H new ATOM 0 HB2 ASP A 20 32.488 28.737 17.276 1.00 0.00 H new ATOM 0 HB3 ASP A 20 33.282 30.245 17.684 1.00 0.00 H new ATOM 304 N CYS A 21 31.820 30.311 21.115 1.00 0.00 N ATOM 305 CA CYS A 21 30.828 31.249 21.664 1.00 0.00 C ATOM 306 C CYS A 21 30.839 32.628 20.966 1.00 0.00 C ATOM 307 O CYS A 21 29.817 33.320 20.904 1.00 0.00 O ATOM 308 CB CYS A 21 31.018 31.377 23.181 1.00 0.00 C ATOM 309 SG CYS A 21 29.626 32.163 24.032 1.00 0.00 S ATOM 0 H CYS A 21 32.501 29.979 21.798 1.00 0.00 H new ATOM 0 HA CYS A 21 29.840 30.834 21.463 1.00 0.00 H new ATOM 0 HB2 CYS A 21 31.175 30.384 23.603 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.923 31.953 23.377 1.00 0.00 H new ATOM 314 N LYS A 22 31.973 32.988 20.350 1.00 0.00 N ATOM 315 CA LYS A 22 32.166 34.095 19.399 1.00 0.00 C ATOM 316 C LYS A 22 30.979 34.250 18.432 1.00 0.00 C ATOM 317 O LYS A 22 30.546 35.378 18.187 1.00 0.00 O ATOM 318 CB LYS A 22 33.456 33.752 18.621 1.00 0.00 C ATOM 319 CG LYS A 22 33.860 34.724 17.498 1.00 0.00 C ATOM 320 CD LYS A 22 34.466 36.046 17.968 1.00 0.00 C ATOM 321 CE LYS A 22 35.831 35.827 18.623 1.00 0.00 C ATOM 322 NZ LYS A 22 36.545 37.104 18.840 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.841 32.479 20.513 1.00 0.00 H new ATOM 0 HA LYS A 22 32.239 35.045 19.928 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.279 33.693 19.334 1.00 0.00 H new ATOM 0 HB3 LYS A 22 33.339 32.759 18.187 1.00 0.00 H new ATOM 0 HG2 LYS A 22 34.578 34.224 16.848 1.00 0.00 H new ATOM 0 HG3 LYS A 22 32.980 34.941 16.893 1.00 0.00 H new ATOM 0 HD2 LYS A 22 34.571 36.723 17.120 1.00 0.00 H new ATOM 0 HD3 LYS A 22 33.792 36.526 18.677 1.00 0.00 H new ATOM 0 HE2 LYS A 22 35.699 35.317 19.577 1.00 0.00 H new ATOM 0 HE3 LYS A 22 36.436 35.174 17.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 37.038 37.075 19.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 37.238 37.248 18.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 35.862 37.888 18.840 1.00 0.00 H new ATOM 336 N ARG A 23 30.427 33.133 17.925 1.00 0.00 N ATOM 337 CA ARG A 23 29.306 33.070 16.963 1.00 0.00 C ATOM 338 C ARG A 23 27.955 33.455 17.564 1.00 0.00 C ATOM 339 O ARG A 23 27.208 34.205 16.937 1.00 0.00 O ATOM 340 CB ARG A 23 29.237 31.651 16.367 1.00 0.00 C ATOM 341 CG ARG A 23 30.539 31.229 15.674 1.00 0.00 C ATOM 342 CD ARG A 23 30.413 29.890 14.944 1.00 0.00 C ATOM 343 NE ARG A 23 30.125 28.767 15.854 1.00 0.00 N ATOM 344 CZ ARG A 23 30.078 27.488 15.533 1.00 0.00 C ATOM 345 NH1 ARG A 23 30.307 27.041 14.333 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 29.791 26.611 16.444 1.00 0.00 N ATOM 0 H ARG A 23 30.764 32.206 18.185 1.00 0.00 H new ATOM 0 HA ARG A 23 29.508 33.809 16.188 1.00 0.00 H new ATOM 0 HB2 ARG A 23 29.007 30.940 17.161 1.00 0.00 H new ATOM 0 HB3 ARG A 23 28.418 31.603 15.649 1.00 0.00 H new ATOM 0 HG2 ARG A 23 30.833 32.000 14.962 1.00 0.00 H new ATOM 0 HG3 ARG A 23 31.335 31.160 16.416 1.00 0.00 H new ATOM 0 HD2 ARG A 23 29.620 29.961 14.200 1.00 0.00 H new ATOM 0 HD3 ARG A 23 31.339 29.687 14.405 1.00 0.00 H new ATOM 0 HE ARG A 23 29.944 29.002 16.830 1.00 0.00 H new ATOM 0 HH11 ARG A 23 30.537 27.691 13.582 1.00 0.00 H new ATOM 0 HH12 ARG A 23 30.256 26.040 14.143 1.00 0.00 H new ATOM 0 HH21 ARG A 23 29.604 26.912 17.400 1.00 0.00 H new ATOM 0 HH22 ARG A 23 29.753 25.620 16.204 1.00 0.00 H new ATOM 360 N HIS A 24 27.666 33.025 18.795 1.00 0.00 N ATOM 361 CA HIS A 24 26.474 33.459 19.544 1.00 0.00 C ATOM 362 C HIS A 24 26.491 34.976 19.755 1.00 0.00 C ATOM 363 O HIS A 24 25.537 35.668 19.400 1.00 0.00 O ATOM 364 CB HIS A 24 26.396 32.699 20.882 1.00 0.00 C ATOM 365 CG HIS A 24 25.634 33.416 21.972 1.00 0.00 C ATOM 366 ND1 HIS A 24 24.284 33.772 21.932 1.00 0.00 N ATOM 367 CD2 HIS A 24 26.162 33.827 23.163 1.00 0.00 C ATOM 368 CE1 HIS A 24 24.036 34.393 23.099 1.00 0.00 C ATOM 369 NE2 HIS A 24 25.145 34.445 23.855 1.00 0.00 N ATOM 0 H HIS A 24 28.251 32.364 19.306 1.00 0.00 H new ATOM 0 HA HIS A 24 25.580 33.224 18.966 1.00 0.00 H new ATOM 0 HB2 HIS A 24 25.928 31.730 20.707 1.00 0.00 H new ATOM 0 HB3 HIS A 24 27.409 32.505 21.233 1.00 0.00 H new ATOM 0 HD2 HIS A 24 27.180 33.693 23.497 1.00 0.00 H new ATOM 0 HE1 HIS A 24 23.076 34.795 23.389 1.00 0.00 H new ATOM 0 HE2 HIS A 24 25.220 34.868 24.780 1.00 0.00 H new ATOM 377 N CYS A 25 27.614 35.503 20.245 1.00 0.00 N ATOM 378 CA CYS A 25 27.755 36.930 20.525 1.00 0.00 C ATOM 379 C CYS A 25 27.868 37.799 19.255 1.00 0.00 C ATOM 380 O CYS A 25 27.417 38.947 19.266 1.00 0.00 O ATOM 381 CB CYS A 25 28.907 37.095 21.518 1.00 0.00 C ATOM 382 SG CYS A 25 28.452 36.530 23.181 1.00 0.00 S ATOM 0 H CYS A 25 28.447 34.954 20.458 1.00 0.00 H new ATOM 0 HA CYS A 25 26.842 37.312 20.982 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.772 36.532 21.167 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.204 38.143 21.559 1.00 0.00 H new ATOM 387 N LYS A 26 28.331 37.253 18.116 1.00 0.00 N ATOM 388 CA LYS A 26 28.290 37.934 16.800 1.00 0.00 C ATOM 389 C LYS A 26 26.870 38.359 16.406 1.00 0.00 C ATOM 390 O LYS A 26 26.709 39.402 15.768 1.00 0.00 O ATOM 391 CB LYS A 26 28.911 37.028 15.713 1.00 0.00 C ATOM 392 CG LYS A 26 28.932 37.558 14.262 1.00 0.00 C ATOM 393 CD LYS A 26 29.868 38.734 13.924 1.00 0.00 C ATOM 394 CE LYS A 26 29.410 40.095 14.463 1.00 0.00 C ATOM 395 NZ LYS A 26 30.131 41.216 13.815 1.00 0.00 N1+ ATOM 0 H LYS A 26 28.747 36.322 18.078 1.00 0.00 H new ATOM 0 HA LYS A 26 28.879 38.847 16.886 1.00 0.00 H new ATOM 0 HB2 LYS A 26 29.938 36.810 16.005 1.00 0.00 H new ATOM 0 HB3 LYS A 26 28.371 36.081 15.716 1.00 0.00 H new ATOM 0 HG2 LYS A 26 29.195 36.726 13.609 1.00 0.00 H new ATOM 0 HG3 LYS A 26 27.916 37.857 14.003 1.00 0.00 H new ATOM 0 HD2 LYS A 26 30.860 38.517 14.321 1.00 0.00 H new ATOM 0 HD3 LYS A 26 29.966 38.802 12.841 1.00 0.00 H new ATOM 0 HE2 LYS A 26 28.339 40.209 14.299 1.00 0.00 H new ATOM 0 HE3 LYS A 26 29.573 40.133 15.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 29.868 42.110 14.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 31.156 41.068 13.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 29.875 41.257 12.808 1.00 0.00 H new ATOM 409 N ALA A 27 25.835 37.630 16.827 1.00 0.00 N ATOM 410 CA ALA A 27 24.438 37.989 16.561 1.00 0.00 C ATOM 411 C ALA A 27 24.017 39.327 17.212 1.00 0.00 C ATOM 412 O ALA A 27 23.107 40.003 16.721 1.00 0.00 O ATOM 413 CB ALA A 27 23.554 36.846 17.060 1.00 0.00 C ATOM 0 H ALA A 27 25.941 36.770 17.365 1.00 0.00 H new ATOM 0 HA ALA A 27 24.320 38.136 15.487 1.00 0.00 H new ATOM 0 HB1 ALA A 27 22.507 37.088 16.874 1.00 0.00 H new ATOM 0 HB2 ALA A 27 23.814 35.928 16.533 1.00 0.00 H new ATOM 0 HB3 ALA A 27 23.710 36.706 18.130 1.00 0.00 H new ATOM 419 N GLU A 28 24.703 39.736 18.284 1.00 0.00 N ATOM 420 CA GLU A 28 24.511 41.006 19.000 1.00 0.00 C ATOM 421 C GLU A 28 25.666 42.004 18.752 1.00 0.00 C ATOM 422 O GLU A 28 25.803 43.000 19.463 1.00 0.00 O ATOM 423 CB GLU A 28 24.287 40.752 20.502 1.00 0.00 C ATOM 424 CG GLU A 28 23.357 39.568 20.824 1.00 0.00 C ATOM 425 CD GLU A 28 22.600 39.784 22.142 1.00 0.00 C ATOM 426 OE1 GLU A 28 23.236 39.868 23.221 1.00 0.00 O ATOM 427 OE2 GLU A 28 21.349 39.882 22.114 1.00 0.00 O1- ATOM 0 H GLU A 28 25.442 39.166 18.697 1.00 0.00 H new ATOM 0 HA GLU A 28 23.614 41.476 18.598 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.253 40.576 20.975 1.00 0.00 H new ATOM 0 HB3 GLU A 28 23.872 41.654 20.951 1.00 0.00 H new ATOM 0 HG2 GLU A 28 22.643 39.435 20.012 1.00 0.00 H new ATOM 0 HG3 GLU A 28 23.943 38.651 20.887 1.00 0.00 H new ATOM 434 N ASP A 29 26.520 41.708 17.763 1.00 0.00 N ATOM 435 CA ASP A 29 27.761 42.422 17.439 1.00 0.00 C ATOM 436 C ASP A 29 28.742 42.533 18.625 1.00 0.00 C ATOM 437 O ASP A 29 29.358 43.581 18.852 1.00 0.00 O ATOM 438 CB ASP A 29 27.454 43.739 16.707 1.00 0.00 C ATOM 439 CG ASP A 29 28.663 44.242 15.916 1.00 0.00 C ATOM 440 OD1 ASP A 29 29.095 45.403 16.121 1.00 0.00 O ATOM 441 OD2 ASP A 29 29.147 43.502 15.030 1.00 0.00 O1- ATOM 0 H ASP A 29 26.354 40.922 17.134 1.00 0.00 H new ATOM 0 HA ASP A 29 28.325 41.813 16.732 1.00 0.00 H new ATOM 0 HB2 ASP A 29 26.612 43.592 16.030 1.00 0.00 H new ATOM 0 HB3 ASP A 29 27.152 44.496 17.431 1.00 0.00 H new ATOM 446 N LYS A 30 28.871 41.438 19.391 1.00 0.00 N ATOM 447 CA LYS A 30 29.722 41.304 20.588 1.00 0.00 C ATOM 448 C LYS A 30 30.778 40.196 20.467 1.00 0.00 C ATOM 449 O LYS A 30 30.666 39.283 19.644 1.00 0.00 O ATOM 450 CB LYS A 30 28.856 40.997 21.825 1.00 0.00 C ATOM 451 CG LYS A 30 27.784 42.024 22.178 1.00 0.00 C ATOM 452 CD LYS A 30 28.383 43.388 22.519 1.00 0.00 C ATOM 453 CE LYS A 30 27.279 44.413 22.751 1.00 0.00 C ATOM 454 NZ LYS A 30 26.615 44.796 21.484 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.361 40.579 19.184 1.00 0.00 H new ATOM 0 HA LYS A 30 30.240 42.258 20.689 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.368 40.035 21.670 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.517 40.884 22.685 1.00 0.00 H new ATOM 0 HG2 LYS A 30 27.095 42.131 21.340 1.00 0.00 H new ATOM 0 HG3 LYS A 30 27.202 41.662 23.025 1.00 0.00 H new ATOM 0 HD2 LYS A 30 29.005 43.306 23.411 1.00 0.00 H new ATOM 0 HD3 LYS A 30 29.031 43.720 21.708 1.00 0.00 H new ATOM 0 HE2 LYS A 30 26.540 44.003 23.440 1.00 0.00 H new ATOM 0 HE3 LYS A 30 27.699 45.300 23.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 25.805 45.415 21.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 27.291 45.301 20.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 26.281 43.941 20.995 1.00 0.00 H new ATOM 468 N GLU A 31 31.769 40.247 21.350 1.00 0.00 N ATOM 469 CA GLU A 31 32.730 39.163 21.611 1.00 0.00 C ATOM 470 C GLU A 31 32.070 38.117 22.523 1.00 0.00 C ATOM 471 O GLU A 31 31.217 38.474 23.336 1.00 0.00 O ATOM 472 CB GLU A 31 33.980 39.711 22.313 1.00 0.00 C ATOM 473 CG GLU A 31 34.807 40.678 21.454 1.00 0.00 C ATOM 474 CD GLU A 31 35.674 39.942 20.428 1.00 0.00 C ATOM 475 OE1 GLU A 31 36.913 39.890 20.609 1.00 0.00 O ATOM 476 OE2 GLU A 31 35.161 39.434 19.404 1.00 0.00 O1- ATOM 0 H GLU A 31 31.938 41.070 21.928 1.00 0.00 H new ATOM 0 HA GLU A 31 33.021 38.714 20.661 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.676 40.222 23.226 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.612 38.875 22.611 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.138 41.365 20.936 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.445 41.281 22.100 1.00 0.00 H new ATOM 483 N GLY A 32 32.464 36.845 22.429 1.00 0.00 N ATOM 484 CA GLY A 32 31.983 35.764 23.301 1.00 0.00 C ATOM 485 C GLY A 32 33.057 35.315 24.297 1.00 0.00 C ATOM 486 O GLY A 32 34.147 34.927 23.868 1.00 0.00 O ATOM 0 H GLY A 32 33.139 36.529 21.733 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.101 36.102 23.845 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.675 34.915 22.691 1.00 0.00 H new ATOM 490 N ILE A 33 32.759 35.357 25.603 1.00 0.00 N ATOM 491 CA ILE A 33 33.645 34.910 26.689 1.00 0.00 C ATOM 492 C ILE A 33 33.050 33.754 27.505 1.00 0.00 C ATOM 493 O ILE A 33 32.139 33.887 28.322 1.00 0.00 O ATOM 494 CB ILE A 33 34.188 36.060 27.576 1.00 0.00 C ATOM 495 CG1 ILE A 33 33.207 37.191 27.949 1.00 0.00 C ATOM 496 CG2 ILE A 33 35.400 36.691 26.868 1.00 0.00 C ATOM 497 CD1 ILE A 33 32.255 36.836 29.094 1.00 0.00 C ATOM 0 H ILE A 33 31.867 35.714 25.944 1.00 0.00 H new ATOM 0 HA ILE A 33 34.525 34.508 26.186 1.00 0.00 H new ATOM 0 HB ILE A 33 34.426 35.578 28.524 1.00 0.00 H new ATOM 0 HG12 ILE A 33 33.778 38.077 28.226 1.00 0.00 H new ATOM 0 HG13 ILE A 33 32.619 37.453 27.069 1.00 0.00 H new ATOM 0 HG21 ILE A 33 35.796 37.503 27.478 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.172 35.935 26.725 1.00 0.00 H new ATOM 0 HG23 ILE A 33 35.092 37.083 25.899 1.00 0.00 H new ATOM 0 HD11 ILE A 33 31.598 37.682 29.296 1.00 0.00 H new ATOM 0 HD12 ILE A 33 31.656 35.970 28.814 1.00 0.00 H new ATOM 0 HD13 ILE A 33 32.833 36.603 29.989 1.00 0.00 H new ATOM 509 N CYS A 34 33.623 32.575 27.302 1.00 0.00 N ATOM 510 CA CYS A 34 33.382 31.394 28.118 1.00 0.00 C ATOM 511 C CYS A 34 34.115 31.582 29.456 1.00 0.00 C ATOM 512 O CYS A 34 35.310 31.317 29.552 1.00 0.00 O ATOM 513 CB CYS A 34 33.849 30.175 27.311 1.00 0.00 C ATOM 514 SG CYS A 34 33.175 30.138 25.629 1.00 0.00 S ATOM 0 H CYS A 34 34.286 32.410 26.545 1.00 0.00 H new ATOM 0 HA CYS A 34 32.330 31.239 28.358 1.00 0.00 H new ATOM 0 HB2 CYS A 34 34.938 30.175 27.260 1.00 0.00 H new ATOM 0 HB3 CYS A 34 33.555 29.265 27.834 1.00 0.00 H new ATOM 519 N HIS A 35 33.437 32.128 30.468 1.00 0.00 N ATOM 520 CA HIS A 35 34.044 32.607 31.727 1.00 0.00 C ATOM 521 C HIS A 35 34.220 31.564 32.849 1.00 0.00 C ATOM 522 O HIS A 35 34.641 31.892 33.962 1.00 0.00 O ATOM 523 CB HIS A 35 33.276 33.856 32.185 1.00 0.00 C ATOM 524 CG HIS A 35 31.834 33.585 32.543 1.00 0.00 C ATOM 525 ND1 HIS A 35 31.390 32.927 33.696 1.00 0.00 N ATOM 526 CD2 HIS A 35 30.756 33.943 31.786 1.00 0.00 C ATOM 527 CE1 HIS A 35 30.049 32.933 33.621 1.00 0.00 C ATOM 528 NE2 HIS A 35 29.641 33.510 32.481 1.00 0.00 N ATOM 0 H HIS A 35 32.425 32.256 30.441 1.00 0.00 H new ATOM 0 HA HIS A 35 35.082 32.851 31.501 1.00 0.00 H new ATOM 0 HB2 HIS A 35 33.781 34.285 33.050 1.00 0.00 H new ATOM 0 HB3 HIS A 35 33.310 34.604 31.392 1.00 0.00 H new ATOM 0 HD1 HIS A 35 31.965 32.527 34.438 1.00 0.00 H new ATOM 0 HD2 HIS A 35 30.771 34.459 30.837 1.00 0.00 H new ATOM 0 HE1 HIS A 35 29.390 32.529 34.375 1.00 0.00 H new ATOM 536 N GLY A 36 33.911 30.306 32.556 1.00 0.00 N ATOM 537 CA GLY A 36 33.980 29.157 33.463 1.00 0.00 C ATOM 538 C GLY A 36 33.325 27.969 32.770 1.00 0.00 C ATOM 539 O GLY A 36 33.685 27.673 31.630 1.00 0.00 O ATOM 0 H GLY A 36 33.586 30.041 31.626 1.00 0.00 H new ATOM 0 HA2 GLY A 36 35.017 28.929 33.711 1.00 0.00 H new ATOM 0 HA3 GLY A 36 33.470 29.380 34.400 1.00 0.00 H new ATOM 543 N THR A 37 32.347 27.304 33.392 1.00 0.00 N ATOM 544 CA THR A 37 31.495 26.297 32.724 1.00 0.00 C ATOM 545 C THR A 37 30.326 26.892 31.930 1.00 0.00 C ATOM 546 O THR A 37 29.565 26.132 31.330 1.00 0.00 O ATOM 547 CB THR A 37 30.964 25.233 33.693 1.00 0.00 C ATOM 548 OG1 THR A 37 30.258 25.834 34.754 1.00 0.00 O ATOM 549 CG2 THR A 37 32.086 24.355 34.241 1.00 0.00 C ATOM 0 H THR A 37 32.118 27.444 34.376 1.00 0.00 H new ATOM 0 HA THR A 37 32.168 25.823 32.009 1.00 0.00 H new ATOM 0 HB THR A 37 30.284 24.594 33.130 1.00 0.00 H new ATOM 0 HG1 THR A 37 29.926 25.140 35.361 1.00 0.00 H new ATOM 0 HG21 THR A 37 31.668 23.615 34.923 1.00 0.00 H new ATOM 0 HG22 THR A 37 32.586 23.847 33.416 1.00 0.00 H new ATOM 0 HG23 THR A 37 32.806 24.975 34.775 1.00 0.00 H new ATOM 557 N LYS A 38 30.175 28.224 31.923 1.00 0.00 N ATOM 558 CA LYS A 38 29.165 29.002 31.182 1.00 0.00 C ATOM 559 C LYS A 38 29.829 30.049 30.264 1.00 0.00 C ATOM 560 O LYS A 38 31.002 30.384 30.445 1.00 0.00 O ATOM 561 CB LYS A 38 28.214 29.686 32.188 1.00 0.00 C ATOM 562 CG LYS A 38 27.676 28.796 33.325 1.00 0.00 C ATOM 563 CD LYS A 38 26.793 27.633 32.849 1.00 0.00 C ATOM 564 CE LYS A 38 26.208 26.862 34.040 1.00 0.00 C ATOM 565 NZ LYS A 38 27.185 25.968 34.714 1.00 0.00 N1+ ATOM 0 H LYS A 38 30.792 28.827 32.468 1.00 0.00 H new ATOM 0 HA LYS A 38 28.596 28.325 30.545 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.737 30.533 32.633 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.365 30.090 31.637 1.00 0.00 H new ATOM 0 HG2 LYS A 38 28.519 28.392 33.885 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.102 29.415 34.015 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.984 28.017 32.227 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.380 26.957 32.227 1.00 0.00 H new ATOM 0 HE2 LYS A 38 25.820 27.575 34.767 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.362 26.267 33.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 27.058 26.029 35.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 27.030 24.988 34.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 28.152 26.260 34.466 1.00 0.00 H new ATOM 579 N CYS A 39 29.074 30.606 29.314 1.00 0.00 N ATOM 580 CA CYS A 39 29.500 31.737 28.474 1.00 0.00 C ATOM 581 C CYS A 39 28.568 32.952 28.593 1.00 0.00 C ATOM 582 O CYS A 39 27.357 32.808 28.766 1.00 0.00 O ATOM 583 CB CYS A 39 29.616 31.310 27.005 1.00 0.00 C ATOM 584 SG CYS A 39 30.323 32.569 25.900 1.00 0.00 S ATOM 0 H CYS A 39 28.131 30.280 29.100 1.00 0.00 H new ATOM 0 HA CYS A 39 30.479 32.042 28.843 1.00 0.00 H new ATOM 0 HB2 CYS A 39 30.231 30.411 26.950 1.00 0.00 H new ATOM 0 HB3 CYS A 39 28.625 31.041 26.640 1.00 0.00 H new ATOM 589 N LYS A 40 29.137 34.149 28.437 1.00 0.00 N ATOM 590 CA LYS A 40 28.449 35.444 28.307 1.00 0.00 C ATOM 591 C LYS A 40 29.109 36.260 27.187 1.00 0.00 C ATOM 592 O LYS A 40 30.151 35.857 26.668 1.00 0.00 O ATOM 593 CB LYS A 40 28.488 36.164 29.671 1.00 0.00 C ATOM 594 CG LYS A 40 27.465 35.562 30.650 1.00 0.00 C ATOM 595 CD LYS A 40 27.484 36.250 32.019 1.00 0.00 C ATOM 596 CE LYS A 40 26.800 37.616 31.981 1.00 0.00 C ATOM 597 NZ LYS A 40 27.037 38.338 33.246 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.151 34.251 28.395 1.00 0.00 H new ATOM 0 HA LYS A 40 27.403 35.309 28.032 1.00 0.00 H new ATOM 0 HB2 LYS A 40 29.489 36.089 30.096 1.00 0.00 H new ATOM 0 HB3 LYS A 40 28.280 37.225 29.531 1.00 0.00 H new ATOM 0 HG2 LYS A 40 26.466 35.642 30.221 1.00 0.00 H new ATOM 0 HG3 LYS A 40 27.672 34.500 30.778 1.00 0.00 H new ATOM 0 HD2 LYS A 40 26.985 35.615 32.751 1.00 0.00 H new ATOM 0 HD3 LYS A 40 28.515 36.370 32.351 1.00 0.00 H new ATOM 0 HE2 LYS A 40 27.182 38.199 31.143 1.00 0.00 H new ATOM 0 HE3 LYS A 40 25.729 37.491 31.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 26.568 39.265 33.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 26.651 37.786 34.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 28.059 38.472 33.383 1.00 0.00 H new ATOM 611 N CYS A 41 28.545 37.403 26.801 1.00 0.00 N ATOM 612 CA CYS A 41 29.248 38.309 25.888 1.00 0.00 C ATOM 613 C CYS A 41 30.216 39.247 26.619 1.00 0.00 C ATOM 614 O CYS A 41 30.029 39.578 27.792 1.00 0.00 O ATOM 615 CB CYS A 41 28.296 39.059 24.956 1.00 0.00 C ATOM 616 SG CYS A 41 27.226 37.984 23.946 1.00 0.00 S ATOM 0 H CYS A 41 27.622 37.722 27.097 1.00 0.00 H new ATOM 0 HA CYS A 41 29.863 37.677 25.248 1.00 0.00 H new ATOM 0 HB2 CYS A 41 27.667 39.718 25.554 1.00 0.00 H new ATOM 0 HB3 CYS A 41 28.883 39.694 24.292 1.00 0.00 H new ATOM 621 N GLY A 42 31.262 39.662 25.905 1.00 0.00 N ATOM 622 CA GLY A 42 32.325 40.524 26.409 1.00 0.00 C ATOM 623 C GLY A 42 32.028 41.985 26.097 1.00 0.00 C ATOM 624 O GLY A 42 31.298 42.652 26.832 1.00 0.00 O ATOM 0 H GLY A 42 31.395 39.398 24.929 1.00 0.00 H new ATOM 0 HA2 GLY A 42 32.428 40.391 27.486 1.00 0.00 H new ATOM 0 HA3 GLY A 42 33.276 40.237 25.960 1.00 0.00 H new ATOM 628 N VAL A 43 32.581 42.460 24.980 1.00 0.00 N ATOM 629 CA VAL A 43 32.513 43.839 24.491 1.00 0.00 C ATOM 630 C VAL A 43 32.052 43.899 23.027 1.00 0.00 C ATOM 631 O VAL A 43 32.069 42.870 22.347 1.00 0.00 O ATOM 632 CB VAL A 43 33.903 44.515 24.625 1.00 0.00 C ATOM 633 CG1 VAL A 43 34.356 44.637 26.083 1.00 0.00 C ATOM 634 CG2 VAL A 43 34.999 43.777 23.843 1.00 0.00 C ATOM 0 H VAL A 43 33.119 41.859 24.356 1.00 0.00 H new ATOM 0 HA VAL A 43 31.781 44.371 25.098 1.00 0.00 H new ATOM 0 HB VAL A 43 33.768 45.510 24.201 1.00 0.00 H new ATOM 0 HG11 VAL A 43 35.334 45.117 26.121 1.00 0.00 H new ATOM 0 HG12 VAL A 43 33.636 45.237 26.639 1.00 0.00 H new ATOM 0 HG13 VAL A 43 34.421 43.644 26.528 1.00 0.00 H new ATOM 0 HG21 VAL A 43 35.950 44.294 23.973 1.00 0.00 H new ATOM 0 HG22 VAL A 43 35.087 42.756 24.215 1.00 0.00 H new ATOM 0 HG23 VAL A 43 34.739 43.756 22.785 1.00 0.00 H new ATOM 644 N PRO A 44 31.641 45.073 22.514 1.00 0.00 N ATOM 645 CA PRO A 44 31.450 45.324 21.084 1.00 0.00 C ATOM 646 C PRO A 44 32.694 44.911 20.285 1.00 0.00 C ATOM 647 O PRO A 44 33.814 45.227 20.695 1.00 0.00 O ATOM 648 CB PRO A 44 31.189 46.834 20.982 1.00 0.00 C ATOM 649 CG PRO A 44 30.576 47.192 22.332 1.00 0.00 C ATOM 650 CD PRO A 44 31.296 46.250 23.290 1.00 0.00 C ATOM 0 HA PRO A 44 30.626 44.744 20.668 1.00 0.00 H new ATOM 0 HB2 PRO A 44 32.111 47.388 20.802 1.00 0.00 H new ATOM 0 HB3 PRO A 44 30.511 47.068 20.161 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.746 48.238 22.589 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.498 47.032 22.342 1.00 0.00 H new ATOM 0 HD2 PRO A 44 32.189 46.721 23.702 1.00 0.00 H new ATOM 0 HD3 PRO A 44 30.656 45.988 24.133 1.00 0.00 H new ATOM 658 N ILE A 45 32.525 44.239 19.143 1.00 0.00 N ATOM 659 CA ILE A 45 33.660 43.811 18.301 1.00 0.00 C ATOM 660 C ILE A 45 34.432 44.999 17.707 1.00 0.00 C ATOM 661 O ILE A 45 35.595 44.864 17.329 1.00 0.00 O ATOM 662 CB ILE A 45 33.217 42.824 17.200 1.00 0.00 C ATOM 663 CG1 ILE A 45 32.335 43.477 16.111 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.488 41.615 17.812 1.00 0.00 C ATOM 665 CD1 ILE A 45 33.131 44.031 14.920 1.00 0.00 C ATOM 0 H ILE A 45 31.611 43.976 18.774 1.00 0.00 H new ATOM 0 HA ILE A 45 34.349 43.283 18.961 1.00 0.00 H new ATOM 0 HB ILE A 45 34.131 42.491 16.709 1.00 0.00 H new ATOM 0 HG12 ILE A 45 31.619 42.741 15.747 1.00 0.00 H new ATOM 0 HG13 ILE A 45 31.759 44.287 16.560 1.00 0.00 H new ATOM 0 HG21 ILE A 45 32.185 40.933 17.018 1.00 0.00 H new ATOM 0 HG22 ILE A 45 33.156 41.097 18.500 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.606 41.958 18.352 1.00 0.00 H new ATOM 0 HD11 ILE A 45 32.445 44.473 14.198 1.00 0.00 H new ATOM 0 HD12 ILE A 45 33.828 44.792 15.271 1.00 0.00 H new ATOM 0 HD13 ILE A 45 33.686 43.222 14.445 1.00 0.00 H new ATOM 677 N SER A 46 33.802 46.174 17.614 1.00 0.00 N ATOM 678 CA SER A 46 34.457 47.435 17.287 1.00 0.00 C ATOM 679 C SER A 46 35.310 47.917 18.468 1.00 0.00 C ATOM 680 O SER A 46 34.817 48.552 19.407 1.00 0.00 O ATOM 681 CB SER A 46 33.405 48.478 16.908 1.00 0.00 C ATOM 682 OG SER A 46 32.743 48.131 15.701 1.00 0.00 O ATOM 0 H SER A 46 32.799 46.272 17.768 1.00 0.00 H new ATOM 0 HA SER A 46 35.121 47.285 16.435 1.00 0.00 H new ATOM 0 HB2 SER A 46 32.675 48.569 17.712 1.00 0.00 H new ATOM 0 HB3 SER A 46 33.880 49.453 16.797 1.00 0.00 H new ATOM 0 HG SER A 46 32.075 48.815 15.486 1.00 0.00 H new ATOM 688 N TYR A 47 36.605 47.610 18.431 1.00 0.00 N ATOM 689 CA TYR A 47 37.554 47.799 19.542 1.00 0.00 C ATOM 690 C TYR A 47 38.032 49.249 19.770 1.00 0.00 C ATOM 691 O TYR A 47 39.003 49.474 20.503 1.00 0.00 O ATOM 692 CB TYR A 47 38.746 46.852 19.359 1.00 0.00 C ATOM 693 CG TYR A 47 38.408 45.396 19.110 1.00 0.00 C ATOM 694 CD1 TYR A 47 37.671 44.660 20.060 1.00 0.00 C ATOM 695 CD2 TYR A 47 38.889 44.759 17.951 1.00 0.00 C ATOM 696 CE1 TYR A 47 37.430 43.286 19.861 1.00 0.00 C ATOM 697 CE2 TYR A 47 38.637 43.392 17.743 1.00 0.00 C ATOM 698 CZ TYR A 47 37.914 42.648 18.699 1.00 0.00 C ATOM 699 OH TYR A 47 37.748 41.313 18.519 1.00 0.00 O ATOM 0 H TYR A 47 37.044 47.209 17.602 1.00 0.00 H new ATOM 0 HA TYR A 47 37.000 47.557 20.449 1.00 0.00 H new ATOM 0 HB2 TYR A 47 39.346 47.213 18.523 1.00 0.00 H new ATOM 0 HB3 TYR A 47 39.372 46.912 20.250 1.00 0.00 H new ATOM 0 HD1 TYR A 47 37.290 45.151 20.943 1.00 0.00 H new ATOM 0 HD2 TYR A 47 39.452 45.321 17.221 1.00 0.00 H new ATOM 0 HE1 TYR A 47 36.876 42.722 20.597 1.00 0.00 H new ATOM 0 HE2 TYR A 47 38.998 42.909 16.847 1.00 0.00 H new ATOM 0 HH TYR A 47 37.805 40.857 19.384 1.00 0.00 H new ATOM 709 N LEU A 48 37.378 50.232 19.140 1.00 0.00 N ATOM 710 CA LEU A 48 37.644 51.668 19.221 1.00 0.00 C ATOM 711 C LEU A 48 37.363 52.234 20.624 1.00 0.00 C ATOM 712 O LEU A 48 36.188 52.216 21.059 1.00 0.00 O ATOM 713 CB LEU A 48 36.815 52.293 18.078 1.00 0.00 C ATOM 714 CG LEU A 48 37.221 53.673 17.558 1.00 0.00 C ATOM 715 CD1 LEU A 48 37.006 54.781 18.580 1.00 0.00 C ATOM 716 CD2 LEU A 48 38.670 53.724 17.078 1.00 0.00 C ATOM 717 OXT LEU A 48 38.329 52.646 21.305 1.00 0.00 O1- ATOM 0 H LEU A 48 36.596 50.028 18.518 1.00 0.00 H new ATOM 0 HA LEU A 48 38.698 51.912 19.085 1.00 0.00 H new ATOM 0 HB2 LEU A 48 36.835 51.601 17.236 1.00 0.00 H new ATOM 0 HB3 LEU A 48 35.780 52.356 18.414 1.00 0.00 H new ATOM 0 HG LEU A 48 36.560 53.845 16.708 1.00 0.00 H new ATOM 0 HD11 LEU A 48 37.313 55.735 18.152 1.00 0.00 H new ATOM 0 HD12 LEU A 48 35.951 54.827 18.851 1.00 0.00 H new ATOM 0 HD13 LEU A 48 37.600 54.575 19.470 1.00 0.00 H new ATOM 0 HD21 LEU A 48 38.900 54.728 16.721 1.00 0.00 H new ATOM 0 HD22 LEU A 48 39.336 53.471 17.903 1.00 0.00 H new ATOM 0 HD23 LEU A 48 38.810 53.009 16.267 1.00 0.00 H new TER 729 LEU A 48