USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 174 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+ -164:sc= -0.0211 (180deg=-0.368) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HE2:sc= -3.9 X(o=-3.9,f=-3.4!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -1.85! C(o=-1.9!,f=-7.1!) USER MOD Single : A 16 ASN : amide:sc= -0.456 X(o=-0.46,f=-0.0093) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -14.1! C(o=-14!,f=-16!) USER MOD Single : A 27 ASN :FLIP amide:sc= -2.83! C(o=-3.9!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.263 7.766 0.205 1.00 0.00 N ATOM 2 CA VAL A 1 11.766 7.062 -0.991 1.00 0.00 C ATOM 3 C VAL A 1 11.812 5.605 -0.483 1.00 0.00 C ATOM 4 O VAL A 1 11.506 4.752 -1.315 1.00 0.00 O ATOM 5 CB VAL A 1 13.171 7.521 -1.460 1.00 0.00 C ATOM 6 CG1 VAL A 1 14.346 7.372 -0.462 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.563 6.819 -2.783 1.00 0.00 C ATOM 0 H1 VAL A 1 10.926 8.712 -0.065 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.479 7.225 0.622 1.00 0.00 H new ATOM 0 H3 VAL A 1 12.030 7.858 0.902 1.00 0.00 H new ATOM 0 HA VAL A 1 11.143 7.241 -1.867 1.00 0.00 H new ATOM 0 HB VAL A 1 13.036 8.596 -1.577 1.00 0.00 H new ATOM 0 HG11 VAL A 1 15.265 7.732 -0.925 1.00 0.00 H new ATOM 0 HG12 VAL A 1 14.138 7.956 0.434 1.00 0.00 H new ATOM 0 HG13 VAL A 1 14.463 6.323 -0.192 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.552 7.155 -3.094 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.578 5.740 -2.632 1.00 0.00 H new ATOM 0 HG23 VAL A 1 12.836 7.067 -3.556 1.00 0.00 H new ATOM 18 N GLY A 2 12.134 5.276 0.755 1.00 0.00 N ATOM 19 CA GLY A 2 12.309 3.917 1.237 1.00 0.00 C ATOM 20 C GLY A 2 10.998 3.197 1.502 1.00 0.00 C ATOM 21 O GLY A 2 10.825 2.698 2.570 1.00 0.00 O ATOM 0 H GLY A 2 12.287 5.976 1.481 1.00 0.00 H new ATOM 0 HA2 GLY A 2 12.884 3.351 0.504 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.896 3.938 2.156 1.00 0.00 H new ATOM 25 N CYS A 3 10.020 3.201 0.575 1.00 0.00 N ATOM 26 CA CYS A 3 8.706 2.618 0.858 1.00 0.00 C ATOM 27 C CYS A 3 8.811 1.194 0.395 1.00 0.00 C ATOM 28 O CYS A 3 9.874 0.738 0.071 1.00 0.00 O ATOM 29 CB CYS A 3 7.620 3.205 -0.094 1.00 0.00 C ATOM 30 SG CYS A 3 6.011 3.492 0.859 1.00 0.00 S ATOM 0 H CYS A 3 10.118 3.596 -0.360 1.00 0.00 H new ATOM 0 HA CYS A 3 8.452 2.782 1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.970 4.144 -0.524 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.444 2.521 -0.924 1.00 0.00 H new ATOM 35 N GLU A 4 7.639 0.520 0.388 1.00 0.00 N ATOM 36 CA GLU A 4 7.474 -0.791 -0.061 1.00 0.00 C ATOM 37 C GLU A 4 6.664 -1.633 0.856 1.00 0.00 C ATOM 38 O GLU A 4 5.683 -2.171 0.413 1.00 0.00 O ATOM 39 CB GLU A 4 8.758 -1.487 -0.237 1.00 0.00 C ATOM 40 CG GLU A 4 9.270 -1.279 -1.674 1.00 0.00 C ATOM 41 CD GLU A 4 10.684 -1.756 -1.838 1.00 0.00 C ATOM 42 OE1 GLU A 4 11.490 -1.083 -1.103 1.00 0.00 O ATOM 43 OE2 GLU A 4 11.072 -2.648 -2.606 1.00 0.00 O ATOM 0 H GLU A 4 6.770 0.937 0.721 1.00 0.00 H new ATOM 0 HA GLU A 4 6.956 -0.674 -1.013 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.489 -1.108 0.478 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.636 -2.551 -0.035 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.624 -1.813 -2.371 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.211 -0.221 -1.931 1.00 0.00 H new ATOM 50 N GLU A 5 7.124 -1.686 2.121 1.00 0.00 N ATOM 51 CA GLU A 5 6.416 -2.400 3.170 1.00 0.00 C ATOM 52 C GLU A 5 5.048 -1.732 3.298 1.00 0.00 C ATOM 53 O GLU A 5 4.103 -2.498 3.085 1.00 0.00 O ATOM 54 CB GLU A 5 6.960 -2.493 4.623 1.00 0.00 C ATOM 55 CG GLU A 5 8.168 -3.436 4.742 1.00 0.00 C ATOM 56 CD GLU A 5 8.983 -3.238 6.026 1.00 0.00 C ATOM 57 OE1 GLU A 5 9.698 -2.228 6.029 1.00 0.00 O ATOM 58 OE2 GLU A 5 9.053 -4.181 6.886 1.00 0.00 O ATOM 0 H GLU A 5 7.987 -1.237 2.429 1.00 0.00 H new ATOM 0 HA GLU A 5 6.485 -3.429 2.818 1.00 0.00 H new ATOM 0 HB2 GLU A 5 7.245 -1.498 4.965 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.165 -2.841 5.283 1.00 0.00 H new ATOM 0 HG2 GLU A 5 7.818 -4.467 4.700 1.00 0.00 H new ATOM 0 HG3 GLU A 5 8.820 -3.286 3.882 1.00 0.00 H new ATOM 65 N CYS A 6 4.977 -0.458 3.590 1.00 0.00 N ATOM 66 CA CYS A 6 3.799 0.327 3.708 1.00 0.00 C ATOM 67 C CYS A 6 2.587 -0.229 2.956 1.00 0.00 C ATOM 68 O CYS A 6 1.836 -0.975 3.531 1.00 0.00 O ATOM 69 CB CYS A 6 3.969 1.843 3.610 1.00 0.00 C ATOM 70 SG CYS A 6 2.492 2.809 3.790 1.00 0.00 S ATOM 0 H CYS A 6 5.819 0.092 3.764 1.00 0.00 H new ATOM 0 HA CYS A 6 3.553 0.202 4.763 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.680 2.158 4.374 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.415 2.076 2.643 1.00 0.00 H new ATOM 75 N PRO A 7 2.331 -0.018 1.627 1.00 0.00 N ATOM 76 CA PRO A 7 1.161 -0.593 1.047 1.00 0.00 C ATOM 77 C PRO A 7 0.771 -2.007 1.391 1.00 0.00 C ATOM 78 O PRO A 7 -0.390 -2.342 1.245 1.00 0.00 O ATOM 79 CB PRO A 7 1.424 -0.521 -0.463 1.00 0.00 C ATOM 80 CG PRO A 7 2.934 -0.349 -0.475 1.00 0.00 C ATOM 81 CD PRO A 7 3.384 0.487 0.740 1.00 0.00 C ATOM 0 HA PRO A 7 0.318 -0.031 1.449 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.106 -1.425 -0.982 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.908 0.316 -0.934 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.419 -1.325 -0.454 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.244 0.141 -1.398 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.394 0.258 1.081 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.340 1.563 0.574 1.00 0.00 H new ATOM 89 N MET A 8 1.789 -2.866 1.699 1.00 0.00 N ATOM 90 CA MET A 8 1.453 -4.276 2.044 1.00 0.00 C ATOM 91 C MET A 8 0.392 -4.326 3.131 1.00 0.00 C ATOM 92 O MET A 8 -0.614 -4.973 2.903 1.00 0.00 O ATOM 93 CB MET A 8 2.678 -5.229 2.221 1.00 0.00 C ATOM 94 CG MET A 8 2.323 -6.717 2.565 1.00 0.00 C ATOM 95 SD MET A 8 1.200 -7.410 1.301 1.00 0.00 S ATOM 96 CE MET A 8 0.914 -9.112 1.919 1.00 0.00 C ATOM 0 H MET A 8 2.781 -2.628 1.716 1.00 0.00 H new ATOM 0 HA MET A 8 0.993 -4.724 1.163 1.00 0.00 H new ATOM 0 HB2 MET A 8 3.264 -5.215 1.302 1.00 0.00 H new ATOM 0 HB3 MET A 8 3.315 -4.832 3.011 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.234 -7.313 2.617 1.00 0.00 H new ATOM 0 HG3 MET A 8 1.852 -6.768 3.547 1.00 0.00 H new ATOM 0 HE1 MET A 8 0.246 -9.639 1.238 1.00 0.00 H new ATOM 0 HE2 MET A 8 1.865 -9.642 1.978 1.00 0.00 H new ATOM 0 HE3 MET A 8 0.461 -9.068 2.910 1.00 0.00 H new ATOM 106 N HIS A 9 0.666 -3.780 4.358 1.00 0.00 N ATOM 107 CA HIS A 9 -0.337 -3.739 5.432 1.00 0.00 C ATOM 108 C HIS A 9 -1.810 -3.598 5.009 1.00 0.00 C ATOM 109 O HIS A 9 -2.581 -4.379 5.520 1.00 0.00 O ATOM 110 CB HIS A 9 0.026 -2.685 6.618 1.00 0.00 C ATOM 111 CG HIS A 9 -0.906 -1.575 6.444 1.00 0.00 C ATOM 112 ND1 HIS A 9 -0.849 -0.669 5.485 1.00 0.00 N ATOM 113 CD2 HIS A 9 -2.012 -1.361 7.198 1.00 0.00 C ATOM 114 CE1 HIS A 9 -1.859 0.144 5.586 1.00 0.00 C ATOM 115 NE2 HIS A 9 -2.578 -0.212 6.530 1.00 0.00 N ATOM 0 H HIS A 9 1.566 -3.371 4.609 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.263 -4.752 5.826 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -0.087 -3.144 7.600 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.059 -2.347 6.541 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -0.122 -0.615 4.772 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.371 -1.901 8.061 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.042 0.996 4.947 1.00 0.00 H new ATOM 123 N CYS A 10 -2.096 -2.676 4.073 1.00 0.00 N ATOM 124 CA CYS A 10 -3.558 -2.627 3.685 1.00 0.00 C ATOM 125 C CYS A 10 -4.065 -3.982 3.261 1.00 0.00 C ATOM 126 O CYS A 10 -5.202 -4.088 3.648 1.00 0.00 O ATOM 127 CB CYS A 10 -3.657 -1.795 2.453 1.00 0.00 C ATOM 128 SG CYS A 10 -2.901 -0.183 2.630 1.00 0.00 S ATOM 0 H CYS A 10 -1.455 -2.029 3.613 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.123 -2.253 4.539 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.182 -2.323 1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.707 -1.670 2.190 1.00 0.00 H new ATOM 133 N LYS A 11 -3.399 -4.825 2.518 1.00 0.00 N ATOM 134 CA LYS A 11 -3.977 -6.141 2.181 1.00 0.00 C ATOM 135 C LYS A 11 -4.615 -6.833 3.353 1.00 0.00 C ATOM 136 O LYS A 11 -4.149 -7.953 3.611 1.00 0.00 O ATOM 137 CB LYS A 11 -2.888 -7.100 1.589 1.00 0.00 C ATOM 138 CG LYS A 11 -2.593 -6.716 0.127 1.00 0.00 C ATOM 139 CD LYS A 11 -1.286 -7.484 -0.263 1.00 0.00 C ATOM 140 CE LYS A 11 -0.819 -6.869 -1.684 1.00 0.00 C ATOM 141 NZ LYS A 11 0.310 -7.615 -2.302 1.00 0.00 N ATOM 0 H LYS A 11 -2.472 -4.649 2.131 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.751 -5.929 1.444 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.975 -7.039 2.182 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.233 -8.133 1.641 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.420 -6.997 -0.525 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.458 -5.639 0.026 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.513 -7.350 0.494 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.471 -8.555 -0.343 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.666 -6.871 -2.370 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.525 -5.829 -1.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.563 -7.173 -3.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.131 -7.592 -1.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.026 -8.602 -2.465 1.00 0.00 H new ATOM 155 N GLY A 12 -5.712 -6.382 4.067 1.00 0.00 N ATOM 156 CA GLY A 12 -6.436 -7.120 5.047 1.00 0.00 C ATOM 157 C GLY A 12 -7.914 -6.987 4.813 1.00 0.00 C ATOM 158 O GLY A 12 -8.713 -6.770 5.735 1.00 0.00 O ATOM 0 H GLY A 12 -6.091 -5.445 3.930 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.148 -8.170 5.007 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.185 -6.758 6.044 1.00 0.00 H new ATOM 162 N LYS A 13 -8.317 -7.067 3.479 1.00 0.00 N ATOM 163 CA LYS A 13 -9.703 -7.067 3.134 1.00 0.00 C ATOM 164 C LYS A 13 -9.923 -6.278 1.827 1.00 0.00 C ATOM 165 O LYS A 13 -10.596 -6.681 0.943 1.00 0.00 O ATOM 166 CB LYS A 13 -10.781 -6.910 4.236 1.00 0.00 C ATOM 167 CG LYS A 13 -10.986 -5.530 4.919 1.00 0.00 C ATOM 168 CD LYS A 13 -11.441 -4.331 4.061 1.00 0.00 C ATOM 169 CE LYS A 13 -11.861 -3.055 4.883 1.00 0.00 C ATOM 170 NZ LYS A 13 -12.523 -2.011 4.096 1.00 0.00 N ATOM 0 H LYS A 13 -7.678 -7.129 2.686 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.929 -8.118 2.953 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -11.737 -7.204 3.801 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.552 -7.631 5.021 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.719 -5.662 5.715 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.045 -5.255 5.395 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.632 -4.059 3.383 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.284 -4.642 3.444 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.528 -3.362 5.689 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.972 -2.631 5.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.764 -1.210 4.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.884 -1.686 3.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.392 -2.394 3.672 1.00 0.00 H new ATOM 184 N ASN A 14 -9.300 -5.100 1.733 1.00 0.00 N ATOM 185 CA ASN A 14 -9.243 -4.454 0.504 1.00 0.00 C ATOM 186 C ASN A 14 -8.032 -3.596 0.402 1.00 0.00 C ATOM 187 O ASN A 14 -7.593 -3.101 1.440 1.00 0.00 O ATOM 188 CB ASN A 14 -10.417 -3.473 0.445 1.00 0.00 C ATOM 189 CG ASN A 14 -10.411 -2.720 -0.866 1.00 0.00 C ATOM 190 OD1 ASN A 14 -9.772 -1.694 -0.927 1.00 0.00 O ATOM 191 ND2 ASN A 14 -10.866 -3.253 -2.059 1.00 0.00 N ATOM 0 H ASN A 14 -8.846 -4.613 2.506 1.00 0.00 H new ATOM 0 HA ASN A 14 -9.249 -5.212 -0.279 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -11.357 -4.014 0.556 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.353 -2.770 1.276 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.659 -2.782 -2.940 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -11.409 -4.117 -2.058 1.00 0.00 H new ATOM 198 N ALA A 15 -7.473 -3.342 -0.894 1.00 0.00 N ATOM 199 CA ALA A 15 -6.494 -2.309 -1.211 1.00 0.00 C ATOM 200 C ALA A 15 -5.456 -2.962 -2.053 1.00 0.00 C ATOM 201 O ALA A 15 -5.824 -3.964 -2.674 1.00 0.00 O ATOM 202 CB ALA A 15 -5.911 -1.490 -0.069 1.00 0.00 C ATOM 0 H ALA A 15 -7.737 -3.892 -1.711 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.027 -1.516 -1.735 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.200 -0.766 -0.467 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.714 -0.964 0.449 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.401 -2.152 0.630 1.00 0.00 H new ATOM 208 N ASN A 16 -4.102 -2.449 -2.103 1.00 0.00 N ATOM 209 CA ASN A 16 -2.991 -3.083 -2.836 1.00 0.00 C ATOM 210 C ASN A 16 -2.079 -1.944 -3.388 1.00 0.00 C ATOM 211 O ASN A 16 -1.258 -1.481 -2.597 1.00 0.00 O ATOM 212 CB ASN A 16 -3.412 -4.171 -3.895 1.00 0.00 C ATOM 213 CG ASN A 16 -2.215 -4.791 -4.609 1.00 0.00 C ATOM 214 OD1 ASN A 16 -2.393 -5.401 -5.668 1.00 0.00 O ATOM 215 ND2 ASN A 16 -0.903 -4.676 -4.116 1.00 0.00 N ATOM 0 H ASN A 16 -3.824 -1.594 -1.621 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.419 -3.699 -2.142 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.980 -4.957 -3.397 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.075 -3.718 -4.632 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.127 -5.091 -4.631 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.728 -4.177 -3.244 1.00 0.00 H new ATOM 222 N PRO A 17 -2.074 -1.474 -4.763 1.00 0.00 N ATOM 223 CA PRO A 17 -0.887 -1.055 -5.467 1.00 0.00 C ATOM 224 C PRO A 17 0.145 -0.160 -4.869 1.00 0.00 C ATOM 225 O PRO A 17 0.561 -0.355 -3.722 1.00 0.00 O ATOM 226 CB PRO A 17 -1.444 -0.530 -6.801 1.00 0.00 C ATOM 227 CG PRO A 17 -2.493 -1.570 -7.070 1.00 0.00 C ATOM 228 CD PRO A 17 -3.201 -1.560 -5.697 1.00 0.00 C ATOM 0 HA PRO A 17 -0.229 -1.924 -5.496 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.863 0.472 -6.712 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.686 -0.490 -7.583 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.158 -1.295 -7.889 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.068 -2.543 -7.317 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.879 -0.712 -5.595 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.792 -2.462 -5.538 1.00 0.00 H new ATOM 236 N THR A 18 0.756 0.803 -5.729 1.00 0.00 N ATOM 237 CA THR A 18 2.004 1.366 -5.429 1.00 0.00 C ATOM 238 C THR A 18 1.922 2.118 -4.159 1.00 0.00 C ATOM 239 O THR A 18 0.832 2.403 -3.660 1.00 0.00 O ATOM 240 CB THR A 18 2.462 2.340 -6.569 1.00 0.00 C ATOM 241 OG1 THR A 18 2.573 1.677 -7.831 1.00 0.00 O ATOM 242 CG2 THR A 18 3.845 2.924 -6.212 1.00 0.00 C ATOM 0 H THR A 18 0.339 1.139 -6.597 1.00 0.00 H new ATOM 0 HA THR A 18 2.730 0.558 -5.338 1.00 0.00 H new ATOM 0 HB THR A 18 1.707 3.122 -6.653 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.859 2.319 -8.514 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.168 3.602 -7.002 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.778 3.469 -5.270 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.567 2.114 -6.111 1.00 0.00 H new ATOM 250 N CYS A 19 3.082 2.510 -3.575 1.00 0.00 N ATOM 251 CA CYS A 19 3.067 3.192 -2.386 1.00 0.00 C ATOM 252 C CYS A 19 2.587 4.541 -2.655 1.00 0.00 C ATOM 253 O CYS A 19 1.963 5.165 -1.787 1.00 0.00 O ATOM 254 CB CYS A 19 4.511 3.224 -1.900 1.00 0.00 C ATOM 255 SG CYS A 19 4.586 4.222 -0.438 1.00 0.00 S ATOM 0 H CYS A 19 4.011 2.335 -3.959 1.00 0.00 H new ATOM 0 HA CYS A 19 2.423 2.732 -1.636 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.863 2.214 -1.688 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.162 3.633 -2.672 1.00 0.00 H new ATOM 260 N ASP A 20 2.792 5.084 -3.871 1.00 0.00 N ATOM 261 CA ASP A 20 2.328 6.412 -4.091 1.00 0.00 C ATOM 262 C ASP A 20 3.473 7.350 -3.651 1.00 0.00 C ATOM 263 O ASP A 20 3.066 8.291 -3.018 1.00 0.00 O ATOM 264 CB ASP A 20 1.114 6.568 -3.142 1.00 0.00 C ATOM 265 CG ASP A 20 1.445 6.238 -1.692 1.00 0.00 C ATOM 266 OD1 ASP A 20 1.319 5.019 -1.292 1.00 0.00 O ATOM 267 OD2 ASP A 20 1.726 7.170 -0.976 1.00 0.00 O ATOM 0 H ASP A 20 3.253 4.630 -4.660 1.00 0.00 H new ATOM 0 HA ASP A 20 2.050 6.632 -5.122 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.744 7.591 -3.200 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.308 5.917 -3.482 1.00 0.00 H new ATOM 272 N ASP A 21 4.763 7.212 -3.983 1.00 0.00 N ATOM 273 CA ASP A 21 5.801 8.187 -3.629 1.00 0.00 C ATOM 274 C ASP A 21 5.855 8.199 -2.126 1.00 0.00 C ATOM 275 O ASP A 21 5.219 7.330 -1.537 1.00 0.00 O ATOM 276 CB ASP A 21 5.498 9.612 -4.285 1.00 0.00 C ATOM 277 CG ASP A 21 6.701 10.608 -4.161 1.00 0.00 C ATOM 278 OD1 ASP A 21 6.934 11.153 -3.023 1.00 0.00 O ATOM 279 OD2 ASP A 21 7.255 10.777 -5.214 1.00 0.00 O ATOM 0 H ASP A 21 5.118 6.414 -4.509 1.00 0.00 H new ATOM 0 HA ASP A 21 6.781 7.919 -4.024 1.00 0.00 H new ATOM 0 HB2 ASP A 21 5.252 9.477 -5.338 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.621 10.048 -3.806 1.00 0.00 H new ATOM 284 N GLY A 22 6.667 9.060 -1.402 1.00 0.00 N ATOM 285 CA GLY A 22 6.891 8.980 0.028 1.00 0.00 C ATOM 286 C GLY A 22 5.649 8.765 0.783 1.00 0.00 C ATOM 287 O GLY A 22 5.450 7.784 1.413 1.00 0.00 O ATOM 0 H GLY A 22 7.175 9.828 -1.841 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.585 8.166 0.238 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.365 9.900 0.370 1.00 0.00 H new ATOM 291 N VAL A 23 4.688 9.703 0.614 1.00 0.00 N ATOM 292 CA VAL A 23 3.329 9.553 1.160 1.00 0.00 C ATOM 293 C VAL A 23 2.906 8.117 1.036 1.00 0.00 C ATOM 294 O VAL A 23 3.353 7.507 0.073 1.00 0.00 O ATOM 295 CB VAL A 23 2.167 10.443 0.694 1.00 0.00 C ATOM 296 CG1 VAL A 23 1.997 10.422 -0.871 1.00 0.00 C ATOM 297 CG2 VAL A 23 0.835 10.182 1.358 1.00 0.00 C ATOM 0 H VAL A 23 4.835 10.573 0.101 1.00 0.00 H new ATOM 0 HA VAL A 23 3.483 9.921 2.174 1.00 0.00 H new ATOM 0 HB VAL A 23 2.470 11.438 1.021 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.164 11.065 -1.155 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.911 10.784 -1.341 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.798 9.403 -1.202 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.087 10.865 0.955 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.528 9.154 1.166 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.927 10.338 2.433 1.00 0.00 H new ATOM 307 N CYS A 24 2.093 7.486 1.999 1.00 0.00 N ATOM 308 CA CYS A 24 1.815 6.012 1.922 1.00 0.00 C ATOM 309 C CYS A 24 0.625 5.484 2.743 1.00 0.00 C ATOM 310 O CYS A 24 0.334 5.963 3.833 1.00 0.00 O ATOM 311 CB CYS A 24 3.135 5.189 2.094 1.00 0.00 C ATOM 312 SG CYS A 24 3.321 4.700 3.793 1.00 0.00 S ATOM 0 H CYS A 24 1.653 7.965 2.785 1.00 0.00 H new ATOM 0 HA CYS A 24 1.443 5.848 0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.111 4.308 1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.991 5.787 1.782 1.00 0.00 H new ATOM 317 N ASN A 25 -0.157 4.540 2.251 1.00 0.00 N ATOM 318 CA ASN A 25 -1.308 4.106 2.969 1.00 0.00 C ATOM 319 C ASN A 25 -2.218 3.343 2.057 1.00 0.00 C ATOM 320 O ASN A 25 -1.695 2.682 1.182 1.00 0.00 O ATOM 321 CB ASN A 25 -2.152 5.317 3.421 1.00 0.00 C ATOM 322 CG ASN A 25 -1.431 6.199 4.355 1.00 0.00 C ATOM 323 OD1 ASN A 25 -0.457 5.776 4.895 1.00 0.00 O ATOM 324 ND2 ASN A 25 -1.890 7.452 4.702 1.00 0.00 N ATOM 0 H ASN A 25 -0.004 4.070 1.359 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.953 3.511 3.811 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.453 5.892 2.545 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.065 4.960 3.897 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.397 7.998 5.409 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.722 7.833 4.252 1.00 0.00 H new ATOM 331 N CYS A 26 -3.530 3.459 2.184 1.00 0.00 N ATOM 332 CA CYS A 26 -4.442 2.651 1.343 1.00 0.00 C ATOM 333 C CYS A 26 -5.446 3.429 0.614 1.00 0.00 C ATOM 334 O CYS A 26 -5.431 4.634 0.791 1.00 0.00 O ATOM 335 CB CYS A 26 -5.261 1.679 2.247 1.00 0.00 C ATOM 336 SG CYS A 26 -4.307 0.907 3.651 1.00 0.00 S ATOM 0 H CYS A 26 -3.994 4.086 2.842 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.788 2.152 0.628 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.110 2.222 2.661 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.666 0.882 1.623 1.00 0.00 H new ATOM 341 N ASN A 27 -6.345 2.902 -0.210 1.00 0.00 N ATOM 342 CA ASN A 27 -7.290 3.729 -0.965 1.00 0.00 C ATOM 343 C ASN A 27 -7.743 2.895 -2.166 1.00 0.00 C ATOM 344 O ASN A 27 -8.963 2.775 -2.349 1.00 0.00 O ATOM 345 CB ASN A 27 -6.773 5.127 -1.407 1.00 0.00 C ATOM 346 CG ASN A 27 -5.807 4.924 -2.575 1.00 0.00 C ATOM 347 OD1 ASN A 27 -4.637 4.335 -2.328 1.00 0.00 O flip ATOM 348 ND2 ASN A 27 -6.159 5.297 -3.668 1.00 0.00 N flip ATOM 0 H ASN A 27 -6.442 1.900 -0.375 1.00 0.00 H new ATOM 0 HA ASN A 27 -8.113 3.983 -0.297 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.605 5.764 -1.707 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -6.271 5.627 -0.579 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.070 5.741 -3.787 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.546 5.168 -4.473 1.00 0.00 H new ATOM 355 N VAL A 28 -6.764 2.378 -2.922 1.00 0.00 N ATOM 356 CA VAL A 28 -7.170 1.554 -4.046 1.00 0.00 C ATOM 357 C VAL A 28 -7.900 2.563 -4.973 1.00 0.00 C ATOM 358 O VAL A 28 -7.656 3.751 -5.053 1.00 0.00 O ATOM 359 CB VAL A 28 -8.016 0.295 -3.631 1.00 0.00 C ATOM 360 CG1 VAL A 28 -7.096 -0.705 -2.932 1.00 0.00 C ATOM 361 CG2 VAL A 28 -9.264 0.688 -2.746 1.00 0.00 C ATOM 362 OXT VAL A 28 -8.906 2.003 -5.670 1.00 0.00 O ATOM 0 H VAL A 28 -5.761 2.506 -2.786 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.333 1.075 -4.553 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.431 -0.173 -4.524 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -7.670 -1.584 -2.638 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -6.299 -1.003 -3.613 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -6.662 -0.242 -2.046 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.820 -0.211 -2.482 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -8.924 1.184 -1.837 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -9.910 1.363 -3.308 1.00 0.00 H new TER 373 VAL A 28