USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 185 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot -48:sc= -4.08! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 10 GLN : amide:sc= -0.232 K(o=-0.23,f=-1.2!) USER MOD Single : A 11 HIS : no HD1:sc= -2.27 K(o=-2.3,f=-1.7) USER MOD Single : A 13 ASN : amide:sc= -6! C(o=-6!,f=-8.4!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.0096) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.522 -4.283 -5.564 1.00 1.00 N ATOM 2 CA ASP A 1 -6.637 -4.375 -4.373 1.00 1.00 C ATOM 3 C ASP A 1 -7.246 -3.646 -3.176 1.00 1.00 C ATOM 4 O ASP A 1 -7.107 -2.429 -3.046 1.00 1.00 O ATOM 5 CB ASP A 1 -5.279 -3.766 -4.728 1.00 1.00 C ATOM 6 CG ASP A 1 -4.124 -4.541 -4.126 1.00 1.00 C ATOM 7 OD1 ASP A 1 -3.751 -4.251 -2.971 1.00 1.00 O ATOM 8 OD2 ASP A 1 -3.591 -5.440 -4.812 1.00 1.00 O ATOM 0 H1 ASP A 1 -7.084 -4.786 -6.362 1.00 1.00 H new ATOM 0 H2 ASP A 1 -8.443 -4.714 -5.346 1.00 1.00 H new ATOM 0 H3 ASP A 1 -7.659 -3.284 -5.818 1.00 1.00 H new ATOM 0 HA ASP A 1 -6.518 -5.422 -4.094 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -5.169 -3.738 -5.812 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -5.243 -2.735 -4.377 1.00 1.00 H new ATOM 15 N PRO A 2 -7.931 -4.381 -2.281 1.00 1.00 N ATOM 16 CA PRO A 2 -8.558 -3.790 -1.093 1.00 1.00 C ATOM 17 C PRO A 2 -7.528 -3.256 -0.103 1.00 1.00 C ATOM 18 O PRO A 2 -7.765 -2.255 0.573 1.00 1.00 O ATOM 19 CB PRO A 2 -9.338 -4.956 -0.480 1.00 1.00 C ATOM 20 CG PRO A 2 -8.654 -6.181 -0.982 1.00 1.00 C ATOM 21 CD PRO A 2 -8.148 -5.837 -2.353 1.00 1.00 C ATOM 0 HA PRO A 2 -9.182 -2.933 -1.346 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.322 -4.913 0.609 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.384 -4.935 -0.785 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.834 -6.468 -0.324 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.343 -7.025 -1.020 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.226 -6.370 -2.587 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -8.871 -6.098 -3.126 1.00 1.00 H new ATOM 29 N CYS A 3 -6.383 -3.928 -0.027 1.00 1.00 N ATOM 30 CA CYS A 3 -5.315 -3.516 0.875 1.00 1.00 C ATOM 31 C CYS A 3 -4.922 -2.067 0.612 1.00 1.00 C ATOM 32 O CYS A 3 -5.019 -1.208 1.495 1.00 1.00 O ATOM 33 CB CYS A 3 -4.103 -4.429 0.700 1.00 1.00 C ATOM 34 SG CYS A 3 -2.891 -4.328 2.056 1.00 1.00 S ATOM 0 H CYS A 3 -6.172 -4.759 -0.579 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.676 -3.596 1.901 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.448 -5.459 0.612 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.605 -4.178 -0.237 1.00 1.00 H new ATOM 39 N TYR A 4 -4.495 -1.791 -0.617 1.00 1.00 N ATOM 40 CA TYR A 4 -4.111 -0.440 -0.992 1.00 1.00 C ATOM 41 C TYR A 4 -5.210 0.533 -0.630 1.00 1.00 C ATOM 42 O TYR A 4 -4.984 1.490 0.100 1.00 1.00 O ATOM 43 CB TYR A 4 -3.840 -0.339 -2.483 1.00 1.00 C ATOM 44 CG TYR A 4 -3.183 0.967 -2.856 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.153 1.491 -2.082 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.606 1.694 -3.960 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.563 2.697 -2.397 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.018 2.900 -4.284 1.00 1.00 C ATOM 49 CZ TYR A 4 -1.999 3.397 -3.498 1.00 1.00 C ATOM 50 OH TYR A 4 -1.423 4.604 -3.821 1.00 1.00 O ATOM 0 H TYR A 4 -4.408 -2.481 -1.363 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.199 -0.194 -0.448 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.201 -1.166 -2.791 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -4.778 -0.441 -3.029 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.809 0.943 -1.218 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.407 1.310 -4.575 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.765 3.089 -1.784 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.354 3.452 -5.149 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.367 5.165 -3.019 1.00 1.00 H new ATOM 60 N GLU A 5 -6.403 0.267 -1.148 1.00 1.00 N ATOM 61 CA GLU A 5 -7.568 1.110 -0.881 1.00 1.00 C ATOM 62 C GLU A 5 -7.612 1.512 0.588 1.00 1.00 C ATOM 63 O GLU A 5 -7.772 2.690 0.919 1.00 1.00 O ATOM 64 CB GLU A 5 -8.855 0.377 -1.265 1.00 1.00 C ATOM 65 CG GLU A 5 -9.305 0.647 -2.690 1.00 1.00 C ATOM 66 CD GLU A 5 -10.400 1.691 -2.769 1.00 1.00 C ATOM 67 OE1 GLU A 5 -11.583 1.326 -2.604 1.00 1.00 O ATOM 68 OE2 GLU A 5 -10.075 2.876 -2.993 1.00 1.00 O ATOM 0 H GLU A 5 -6.592 -0.528 -1.758 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.484 2.013 -1.486 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -8.705 -0.695 -1.137 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.650 0.672 -0.580 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -8.450 0.977 -3.280 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -9.661 -0.281 -3.136 1.00 1.00 H new ATOM 75 N VAL A 6 -7.438 0.531 1.465 1.00 1.00 N ATOM 76 CA VAL A 6 -7.428 0.786 2.899 1.00 1.00 C ATOM 77 C VAL A 6 -6.318 1.773 3.235 1.00 1.00 C ATOM 78 O VAL A 6 -6.507 2.699 4.021 1.00 1.00 O ATOM 79 CB VAL A 6 -7.221 -0.510 3.707 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.331 -0.233 5.200 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.224 -1.574 3.280 1.00 1.00 C ATOM 0 H VAL A 6 -7.302 -0.447 1.208 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.398 1.203 3.170 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.218 -0.886 3.503 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -7.182 -1.160 5.754 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.571 0.491 5.493 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.319 0.169 5.424 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -8.062 -2.481 3.862 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.237 -1.209 3.452 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.092 -1.794 2.221 1.00 1.00 H new ATOM 91 N CYS A 7 -5.166 1.570 2.606 1.00 1.00 N ATOM 92 CA CYS A 7 -4.015 2.445 2.800 1.00 1.00 C ATOM 93 C CYS A 7 -4.277 3.812 2.168 1.00 1.00 C ATOM 94 O CYS A 7 -3.743 4.828 2.611 1.00 1.00 O ATOM 95 CB CYS A 7 -2.775 1.814 2.163 1.00 1.00 C ATOM 96 SG CYS A 7 -1.422 1.442 3.327 1.00 1.00 S ATOM 0 H CYS A 7 -5.004 0.803 1.954 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.848 2.576 3.869 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -3.070 0.891 1.664 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.398 2.486 1.392 1.00 1.00 H new ATOM 101 N LEU A 8 -5.105 3.820 1.126 1.00 1.00 N ATOM 102 CA LEU A 8 -5.446 5.048 0.419 1.00 1.00 C ATOM 103 C LEU A 8 -6.325 5.938 1.285 1.00 1.00 C ATOM 104 O LEU A 8 -6.181 7.160 1.283 1.00 1.00 O ATOM 105 CB LEU A 8 -6.162 4.718 -0.892 1.00 1.00 C ATOM 106 CG LEU A 8 -5.242 4.465 -2.088 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.055 4.143 -3.331 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.344 5.669 -2.331 1.00 1.00 C ATOM 0 H LEU A 8 -5.554 2.984 0.752 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.524 5.585 0.195 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.782 3.835 -0.737 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -6.834 5.540 -1.138 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.612 3.605 -1.862 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.382 3.966 -4.170 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.655 3.250 -3.152 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.712 4.981 -3.563 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -3.696 5.473 -3.185 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -4.958 6.546 -2.536 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -3.734 5.852 -1.447 1.00 1.00 H new ATOM 120 N GLN A 9 -7.233 5.317 2.028 1.00 1.00 N ATOM 121 CA GLN A 9 -8.125 6.054 2.900 1.00 1.00 C ATOM 122 C GLN A 9 -7.480 6.281 4.263 1.00 1.00 C ATOM 123 O GLN A 9 -7.395 7.413 4.740 1.00 1.00 O ATOM 124 CB GLN A 9 -9.463 5.322 3.055 1.00 1.00 C ATOM 125 CG GLN A 9 -9.340 3.928 3.652 1.00 1.00 C ATOM 126 CD GLN A 9 -10.632 3.142 3.561 1.00 1.00 C ATOM 127 OE1 GLN A 9 -10.786 2.277 2.698 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.569 3.438 4.454 1.00 1.00 N ATOM 0 H GLN A 9 -7.367 4.306 2.041 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.317 7.025 2.444 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.121 5.919 3.686 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.940 5.247 2.078 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -8.550 3.383 3.135 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.040 4.009 4.697 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.398 4.162 5.151 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -12.460 2.941 4.443 1.00 1.00 H new ATOM 137 N GLN A 10 -7.023 5.199 4.882 1.00 1.00 N ATOM 138 CA GLN A 10 -6.376 5.277 6.188 1.00 1.00 C ATOM 139 C GLN A 10 -4.988 5.902 6.110 1.00 1.00 C ATOM 140 O GLN A 10 -4.290 6.012 7.118 1.00 1.00 O ATOM 141 CB GLN A 10 -6.296 3.893 6.831 1.00 1.00 C ATOM 142 CG GLN A 10 -7.655 3.247 7.057 1.00 1.00 C ATOM 143 CD GLN A 10 -7.805 2.676 8.453 1.00 1.00 C ATOM 144 OE1 GLN A 10 -7.233 3.193 9.412 1.00 1.00 O ATOM 145 NE2 GLN A 10 -8.576 1.601 8.573 1.00 1.00 N ATOM 0 H GLN A 10 -7.088 4.255 4.501 1.00 1.00 H new ATOM 0 HA GLN A 10 -6.991 5.927 6.810 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.694 3.241 6.197 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -5.778 3.975 7.787 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -8.437 3.986 6.885 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -7.801 2.452 6.326 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.031 1.205 7.750 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -8.713 1.171 9.488 1.00 1.00 H new ATOM 154 N HIS A 11 -4.592 6.294 4.915 1.00 1.00 N ATOM 155 CA HIS A 11 -3.285 6.890 4.703 1.00 1.00 C ATOM 156 C HIS A 11 -3.189 7.539 3.324 1.00 1.00 C ATOM 157 O HIS A 11 -4.168 7.600 2.583 1.00 1.00 O ATOM 158 CB HIS A 11 -2.213 5.814 4.833 1.00 1.00 C ATOM 159 CG HIS A 11 -1.722 5.616 6.231 1.00 1.00 C ATOM 160 ND1 HIS A 11 -0.906 6.517 6.882 1.00 1.00 N ATOM 161 CD2 HIS A 11 -1.940 4.608 7.104 1.00 1.00 C ATOM 162 CE1 HIS A 11 -0.641 6.069 8.097 1.00 1.00 C ATOM 163 NE2 HIS A 11 -1.258 4.912 8.257 1.00 1.00 N ATOM 0 H HIS A 11 -5.159 6.210 4.071 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.135 7.664 5.455 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -2.612 4.870 4.461 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.369 6.077 4.195 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -2.539 3.727 6.928 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -0.025 6.564 8.833 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -1.232 4.338 9.100 1.00 1.00 H new ATOM 172 N GLY A 12 -1.992 8.007 2.987 1.00 1.00 N ATOM 173 CA GLY A 12 -1.763 8.630 1.698 1.00 1.00 C ATOM 174 C GLY A 12 -0.445 8.188 1.097 1.00 1.00 C ATOM 175 O GLY A 12 0.545 8.919 1.146 1.00 1.00 O ATOM 0 H GLY A 12 -1.170 7.965 3.590 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.577 8.376 1.020 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.768 9.714 1.810 1.00 1.00 H new ATOM 179 N ASN A 13 -0.422 6.974 0.555 1.00 1.00 N ATOM 180 CA ASN A 13 0.793 6.418 -0.027 1.00 1.00 C ATOM 181 C ASN A 13 0.498 5.596 -1.274 1.00 1.00 C ATOM 182 O ASN A 13 -0.656 5.433 -1.666 1.00 1.00 O ATOM 183 CB ASN A 13 1.489 5.542 1.003 1.00 1.00 C ATOM 184 CG ASN A 13 2.276 6.352 2.013 1.00 1.00 C ATOM 185 OD1 ASN A 13 2.659 7.491 1.750 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.519 5.764 3.178 1.00 1.00 N ATOM 0 H ASN A 13 -1.233 6.357 0.507 1.00 1.00 H new ATOM 0 HA ASN A 13 1.437 7.248 -0.318 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.746 4.939 1.525 1.00 1.00 H new ATOM 0 HB3 ASN A 13 2.160 4.850 0.494 1.00 1.00 H new ATOM 0 HD21 ASN A 13 3.043 6.259 3.900 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.181 4.817 3.352 1.00 1.00 H new ATOM 193 N VAL A 14 1.559 5.073 -1.889 1.00 1.00 N ATOM 194 CA VAL A 14 1.426 4.260 -3.088 1.00 1.00 C ATOM 195 C VAL A 14 2.358 3.051 -3.044 1.00 1.00 C ATOM 196 O VAL A 14 1.944 1.957 -2.665 1.00 1.00 O ATOM 197 CB VAL A 14 1.697 5.084 -4.359 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.521 4.233 -5.610 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.795 6.311 -4.405 1.00 1.00 C ATOM 0 H VAL A 14 2.520 5.201 -1.572 1.00 1.00 H new ATOM 0 HA VAL A 14 0.396 3.905 -3.120 1.00 1.00 H new ATOM 0 HB VAL A 14 2.733 5.423 -4.329 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.718 4.840 -6.494 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.218 3.396 -5.582 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.500 3.854 -5.651 1.00 1.00 H new ATOM 0 HG21 VAL A 14 1.002 6.881 -5.311 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.248 5.996 -4.405 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.986 6.936 -3.532 1.00 1.00 H new ATOM 209 N LYS A 15 3.611 3.250 -3.434 1.00 1.00 N ATOM 210 CA LYS A 15 4.586 2.168 -3.437 1.00 1.00 C ATOM 211 C LYS A 15 4.937 1.747 -2.016 1.00 1.00 C ATOM 212 O LYS A 15 5.067 0.557 -1.726 1.00 1.00 O ATOM 213 CB LYS A 15 5.852 2.593 -4.185 1.00 1.00 C ATOM 214 CG LYS A 15 5.651 2.740 -5.685 1.00 1.00 C ATOM 215 CD LYS A 15 5.930 4.159 -6.153 1.00 1.00 C ATOM 216 CE LYS A 15 5.603 4.334 -7.629 1.00 1.00 C ATOM 217 NZ LYS A 15 6.723 4.976 -8.373 1.00 1.00 N ATOM 0 H LYS A 15 3.975 4.149 -3.751 1.00 1.00 H new ATOM 0 HA LYS A 15 4.141 1.315 -3.949 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.203 3.542 -3.779 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.636 1.858 -4.002 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.309 2.048 -6.210 1.00 1.00 H new ATOM 0 HG3 LYS A 15 4.628 2.466 -5.944 1.00 1.00 H new ATOM 0 HD2 LYS A 15 5.340 4.860 -5.563 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.979 4.401 -5.980 1.00 1.00 H new ATOM 0 HE2 LYS A 15 5.384 3.362 -8.070 1.00 1.00 H new ATOM 0 HE3 LYS A 15 4.703 4.941 -7.732 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 6.461 5.078 -9.374 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 6.916 5.915 -7.969 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.575 4.385 -8.296 1.00 1.00 H new ATOM 231 N GLU A 16 5.090 2.725 -1.131 1.00 1.00 N ATOM 232 CA GLU A 16 5.427 2.445 0.258 1.00 1.00 C ATOM 233 C GLU A 16 4.308 1.667 0.946 1.00 1.00 C ATOM 234 O GLU A 16 4.560 0.647 1.587 1.00 1.00 O ATOM 235 CB GLU A 16 5.718 3.741 1.015 1.00 1.00 C ATOM 236 CG GLU A 16 4.591 4.755 0.952 1.00 1.00 C ATOM 237 CD GLU A 16 5.087 6.183 1.061 1.00 1.00 C ATOM 238 OE1 GLU A 16 5.405 6.616 2.190 1.00 1.00 O ATOM 239 OE2 GLU A 16 5.159 6.869 0.020 1.00 1.00 O ATOM 0 H GLU A 16 4.986 3.716 -1.350 1.00 1.00 H new ATOM 0 HA GLU A 16 6.326 1.829 0.267 1.00 1.00 H new ATOM 0 HB2 GLU A 16 5.922 3.503 2.059 1.00 1.00 H new ATOM 0 HB3 GLU A 16 6.623 4.192 0.609 1.00 1.00 H new ATOM 0 HG2 GLU A 16 4.049 4.633 0.014 1.00 1.00 H new ATOM 0 HG3 GLU A 16 3.883 4.557 1.757 1.00 1.00 H new ATOM 246 N CYS A 17 3.068 2.138 0.805 1.00 1.00 N ATOM 247 CA CYS A 17 1.936 1.462 1.413 1.00 1.00 C ATOM 248 C CYS A 17 1.698 0.115 0.739 1.00 1.00 C ATOM 249 O CYS A 17 1.462 -0.890 1.407 1.00 1.00 O ATOM 250 CB CYS A 17 0.688 2.336 1.305 1.00 1.00 C ATOM 251 SG CYS A 17 -0.014 2.848 2.912 1.00 1.00 S ATOM 0 H CYS A 17 2.830 2.978 0.278 1.00 1.00 H new ATOM 0 HA CYS A 17 2.155 1.287 2.466 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.932 3.228 0.728 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.074 1.793 0.746 1.00 1.00 H new ATOM 256 N GLU A 18 1.777 0.098 -0.592 1.00 1.00 N ATOM 257 CA GLU A 18 1.586 -1.124 -1.350 1.00 1.00 C ATOM 258 C GLU A 18 2.608 -2.173 -0.937 1.00 1.00 C ATOM 259 O GLU A 18 2.258 -3.311 -0.622 1.00 1.00 O ATOM 260 CB GLU A 18 1.716 -0.828 -2.840 1.00 1.00 C ATOM 261 CG GLU A 18 0.463 -0.231 -3.455 1.00 1.00 C ATOM 262 CD GLU A 18 -0.252 -1.195 -4.381 1.00 1.00 C ATOM 263 OE1 GLU A 18 0.386 -1.684 -5.336 1.00 1.00 O ATOM 264 OE2 GLU A 18 -1.450 -1.461 -4.150 1.00 1.00 O ATOM 0 H GLU A 18 1.972 0.921 -1.162 1.00 1.00 H new ATOM 0 HA GLU A 18 0.589 -1.514 -1.144 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.548 -0.141 -2.994 1.00 1.00 H new ATOM 0 HB3 GLU A 18 1.963 -1.751 -3.365 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -0.217 0.074 -2.660 1.00 1.00 H new ATOM 0 HG3 GLU A 18 0.729 0.669 -4.009 1.00 1.00 H new ATOM 271 N GLU A 19 3.876 -1.775 -0.937 1.00 1.00 N ATOM 272 CA GLU A 19 4.960 -2.673 -0.562 1.00 1.00 C ATOM 273 C GLU A 19 4.778 -3.175 0.868 1.00 1.00 C ATOM 274 O GLU A 19 4.960 -4.361 1.146 1.00 1.00 O ATOM 275 CB GLU A 19 6.309 -1.962 -0.698 1.00 1.00 C ATOM 276 CG GLU A 19 6.785 -1.832 -2.135 1.00 1.00 C ATOM 277 CD GLU A 19 7.540 -3.057 -2.612 1.00 1.00 C ATOM 278 OE1 GLU A 19 6.909 -4.126 -2.752 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.762 -2.949 -2.846 1.00 1.00 O ATOM 0 H GLU A 19 4.177 -0.835 -1.193 1.00 1.00 H new ATOM 0 HA GLU A 19 4.940 -3.530 -1.235 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.232 -0.968 -0.258 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.058 -2.508 -0.124 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.926 -1.663 -2.785 1.00 1.00 H new ATOM 0 HG3 GLU A 19 7.428 -0.956 -2.223 1.00 1.00 H new ATOM 286 N ALA A 20 4.417 -2.267 1.771 1.00 1.00 N ATOM 287 CA ALA A 20 4.207 -2.627 3.169 1.00 1.00 C ATOM 288 C ALA A 20 2.835 -3.257 3.380 1.00 1.00 C ATOM 289 O ALA A 20 2.532 -3.754 4.464 1.00 1.00 O ATOM 290 CB ALA A 20 4.376 -1.406 4.060 1.00 1.00 C ATOM 0 H ALA A 20 4.265 -1.281 1.560 1.00 1.00 H new ATOM 0 HA ALA A 20 4.958 -3.368 3.442 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.216 -1.690 5.100 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.384 -1.007 3.943 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.649 -0.645 3.776 1.00 1.00 H new ATOM 296 N CYS A 21 2.013 -3.242 2.337 1.00 1.00 N ATOM 297 CA CYS A 21 0.682 -3.822 2.410 1.00 1.00 C ATOM 298 C CYS A 21 0.773 -5.340 2.508 1.00 1.00 C ATOM 299 O CYS A 21 -0.072 -5.987 3.124 1.00 1.00 O ATOM 300 CB CYS A 21 -0.136 -3.417 1.182 1.00 1.00 C ATOM 301 SG CYS A 21 -1.767 -2.708 1.575 1.00 1.00 S ATOM 0 H CYS A 21 2.247 -2.834 1.432 1.00 1.00 H new ATOM 0 HA CYS A 21 0.183 -3.445 3.303 1.00 1.00 H new ATOM 0 HB2 CYS A 21 0.434 -2.691 0.603 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -0.276 -4.292 0.547 1.00 1.00 H new ATOM 306 N LYS A 22 1.812 -5.898 1.894 1.00 1.00 N ATOM 307 CA LYS A 22 2.033 -7.334 1.904 1.00 1.00 C ATOM 308 C LYS A 22 3.253 -7.699 2.751 1.00 1.00 C ATOM 309 O LYS A 22 3.702 -8.845 2.739 1.00 1.00 O ATOM 310 CB LYS A 22 2.218 -7.855 0.475 1.00 1.00 C ATOM 311 CG LYS A 22 2.643 -6.793 -0.530 1.00 1.00 C ATOM 312 CD LYS A 22 3.189 -7.418 -1.802 1.00 1.00 C ATOM 313 CE LYS A 22 4.228 -6.524 -2.461 1.00 1.00 C ATOM 314 NZ LYS A 22 5.389 -7.303 -2.972 1.00 1.00 N ATOM 0 H LYS A 22 2.517 -5.370 1.380 1.00 1.00 H new ATOM 0 HA LYS A 22 1.154 -7.804 2.346 1.00 1.00 H new ATOM 0 HB2 LYS A 22 2.965 -8.649 0.484 1.00 1.00 H new ATOM 0 HB3 LYS A 22 1.282 -8.302 0.140 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.791 -6.158 -0.772 1.00 1.00 H new ATOM 0 HG3 LYS A 22 3.402 -6.151 -0.084 1.00 1.00 H new ATOM 0 HD2 LYS A 22 3.634 -8.386 -1.571 1.00 1.00 H new ATOM 0 HD3 LYS A 22 2.371 -7.602 -2.499 1.00 1.00 H new ATOM 0 HE2 LYS A 22 3.767 -5.978 -3.284 1.00 1.00 H new ATOM 0 HE3 LYS A 22 4.577 -5.782 -1.742 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 6.074 -6.656 -3.413 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 5.845 -7.804 -2.183 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 5.061 -7.993 -3.677 1.00 1.00 H new ATOM 328 N HIS A 23 3.791 -6.720 3.484 1.00 1.00 N ATOM 329 CA HIS A 23 4.960 -6.948 4.332 1.00 1.00 C ATOM 330 C HIS A 23 4.808 -8.229 5.156 1.00 1.00 C ATOM 331 O HIS A 23 3.931 -8.320 6.016 1.00 1.00 O ATOM 332 CB HIS A 23 5.174 -5.752 5.264 1.00 1.00 C ATOM 333 CG HIS A 23 6.602 -5.309 5.350 1.00 1.00 C ATOM 334 ND1 HIS A 23 7.396 -5.543 6.453 1.00 1.00 N ATOM 335 CD2 HIS A 23 7.378 -4.644 4.463 1.00 1.00 C ATOM 336 CE1 HIS A 23 8.599 -5.038 6.240 1.00 1.00 C ATOM 337 NE2 HIS A 23 8.614 -4.488 5.040 1.00 1.00 N ATOM 0 H HIS A 23 3.435 -5.764 3.506 1.00 1.00 H new ATOM 0 HA HIS A 23 5.828 -7.063 3.683 1.00 1.00 H new ATOM 0 HB2 HIS A 23 4.564 -4.918 4.918 1.00 1.00 H new ATOM 0 HB3 HIS A 23 4.822 -6.012 6.262 1.00 1.00 H new ATOM 0 HD2 HIS A 23 7.080 -4.300 3.483 1.00 1.00 H new ATOM 0 HE1 HIS A 23 9.429 -5.070 6.931 1.00 1.00 H new ATOM 0 HE2 HIS A 23 9.414 -4.023 4.611 1.00 1.00 H new ATOM 346 N PRO A 24 5.660 -9.240 4.903 1.00 1.00 N ATOM 347 CA PRO A 24 5.614 -10.509 5.618 1.00 1.00 C ATOM 348 C PRO A 24 6.446 -10.482 6.893 1.00 1.00 C ATOM 349 O PRO A 24 6.763 -9.417 7.424 1.00 1.00 O ATOM 350 CB PRO A 24 6.212 -11.474 4.599 1.00 1.00 C ATOM 351 CG PRO A 24 7.220 -10.661 3.859 1.00 1.00 C ATOM 352 CD PRO A 24 6.739 -9.230 3.898 1.00 1.00 C ATOM 0 HA PRO A 24 4.610 -10.774 5.950 1.00 1.00 H new ATOM 0 HB2 PRO A 24 6.675 -12.331 5.088 1.00 1.00 H new ATOM 0 HB3 PRO A 24 5.448 -11.865 3.927 1.00 1.00 H new ATOM 0 HG2 PRO A 24 8.203 -10.751 4.320 1.00 1.00 H new ATOM 0 HG3 PRO A 24 7.317 -11.008 2.830 1.00 1.00 H new ATOM 0 HD2 PRO A 24 7.541 -8.548 4.181 1.00 1.00 H new ATOM 0 HD3 PRO A 24 6.373 -8.906 2.924 1.00 1.00 H new ATOM 360 N VAL A 25 6.794 -11.665 7.380 1.00 1.00 N ATOM 361 CA VAL A 25 7.589 -11.799 8.596 1.00 1.00 C ATOM 362 C VAL A 25 8.791 -10.859 8.587 1.00 1.00 C ATOM 363 O VAL A 25 9.487 -10.733 7.579 1.00 1.00 O ATOM 364 CB VAL A 25 8.088 -13.245 8.783 1.00 1.00 C ATOM 365 CG1 VAL A 25 8.744 -13.414 10.143 1.00 1.00 C ATOM 366 CG2 VAL A 25 6.944 -14.232 8.607 1.00 1.00 C ATOM 0 H VAL A 25 6.537 -12.553 6.949 1.00 1.00 H new ATOM 0 HA VAL A 25 6.934 -11.533 9.426 1.00 1.00 H new ATOM 0 HB VAL A 25 8.837 -13.452 8.018 1.00 1.00 H new ATOM 0 HG11 VAL A 25 9.089 -14.442 10.255 1.00 1.00 H new ATOM 0 HG12 VAL A 25 9.593 -12.735 10.224 1.00 1.00 H new ATOM 0 HG13 VAL A 25 8.021 -13.187 10.926 1.00 1.00 H new ATOM 0 HG21 VAL A 25 7.316 -15.248 8.743 1.00 1.00 H new ATOM 0 HG22 VAL A 25 6.170 -14.027 9.346 1.00 1.00 H new ATOM 0 HG23 VAL A 25 6.526 -14.129 7.606 1.00 1.00 H new ATOM 376 N GLU A 26 9.027 -10.200 9.716 1.00 1.00 N ATOM 377 CA GLU A 26 10.143 -9.270 9.840 1.00 1.00 C ATOM 378 C GLU A 26 11.228 -9.838 10.751 1.00 1.00 C ATOM 379 O GLU A 26 10.945 -10.825 11.462 1.00 1.00 O ATOM 380 CB GLU A 26 9.655 -7.928 10.387 1.00 1.00 C ATOM 381 CG GLU A 26 10.655 -6.796 10.205 1.00 1.00 C ATOM 382 CD GLU A 26 10.062 -5.439 10.531 1.00 1.00 C ATOM 383 OE1 GLU A 26 9.490 -4.808 9.619 1.00 1.00 O ATOM 384 OE2 GLU A 26 10.172 -5.008 11.697 1.00 1.00 O ATOM 385 OXT GLU A 26 12.350 -9.291 10.744 1.00 1.00 O ATOM 0 H GLU A 26 8.460 -10.293 10.559 1.00 1.00 H new ATOM 0 HA GLU A 26 10.569 -9.119 8.848 1.00 1.00 H new ATOM 0 HB2 GLU A 26 8.722 -7.661 9.891 1.00 1.00 H new ATOM 0 HB3 GLU A 26 9.432 -8.037 11.448 1.00 1.00 H new ATOM 0 HG2 GLU A 26 11.520 -6.974 10.844 1.00 1.00 H new ATOM 0 HG3 GLU A 26 11.014 -6.794 9.176 1.00 1.00 H new TER 392 GLU A 26