USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HE2:sc= -6.82! C(o=-6.8!,f=-7.4!) USER MOD Single : A 11 LYS NZ :NH3+ -157:sc= 0.197 (180deg=0.0498) USER MOD Single : A 13 LYS NZ :NH3+ 149:sc= -1.34! (180deg=-2.41!) USER MOD Single : A 14 ASN : amide:sc= -0.847 K(o=-0.85,f=-3.9!) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.166 F(o=-1.1,f=-0.17) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -12.8! C(o=-13!,f=-14!) USER MOD Single : A 27 ASN :FLIP amide:sc= -0.0204 F(o=-1.7!,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.047 7.680 0.490 1.00 0.00 N ATOM 2 CA VAL A 1 11.734 7.123 -0.722 1.00 0.00 C ATOM 3 C VAL A 1 11.920 5.641 -0.536 1.00 0.00 C ATOM 4 O VAL A 1 11.393 4.951 -1.337 1.00 0.00 O ATOM 5 CB VAL A 1 13.075 7.836 -1.125 1.00 0.00 C ATOM 6 CG1 VAL A 1 14.134 7.907 -0.047 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.756 6.994 -2.220 1.00 0.00 C ATOM 0 H1 VAL A 1 10.913 8.705 0.373 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.121 7.221 0.606 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.630 7.501 1.332 1.00 0.00 H new ATOM 0 HA VAL A 1 11.081 7.324 -1.571 1.00 0.00 H new ATOM 0 HB VAL A 1 12.769 8.846 -1.398 1.00 0.00 H new ATOM 0 HG11 VAL A 1 15.015 8.419 -0.435 1.00 0.00 H new ATOM 0 HG12 VAL A 1 13.744 8.455 0.810 1.00 0.00 H new ATOM 0 HG13 VAL A 1 14.407 6.898 0.262 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.691 7.470 -2.516 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.963 5.996 -1.835 1.00 0.00 H new ATOM 0 HG23 VAL A 1 13.097 6.920 -3.085 1.00 0.00 H new ATOM 18 N GLY A 2 12.423 5.083 0.604 1.00 0.00 N ATOM 19 CA GLY A 2 12.461 3.596 0.773 1.00 0.00 C ATOM 20 C GLY A 2 11.081 3.298 1.361 1.00 0.00 C ATOM 21 O GLY A 2 11.038 2.937 2.549 1.00 0.00 O ATOM 0 H GLY A 2 12.794 5.614 1.392 1.00 0.00 H new ATOM 0 HA2 GLY A 2 12.618 3.083 -0.176 1.00 0.00 H new ATOM 0 HA3 GLY A 2 13.264 3.283 1.441 1.00 0.00 H new ATOM 25 N CYS A 3 10.068 3.299 0.497 1.00 0.00 N ATOM 26 CA CYS A 3 8.711 2.942 0.839 1.00 0.00 C ATOM 27 C CYS A 3 8.602 1.569 0.259 1.00 0.00 C ATOM 28 O CYS A 3 9.545 1.328 -0.519 1.00 0.00 O ATOM 29 CB CYS A 3 7.821 4.182 0.434 1.00 0.00 C ATOM 30 SG CYS A 3 6.073 3.716 0.798 1.00 0.00 S ATOM 0 H CYS A 3 10.181 3.556 -0.484 1.00 0.00 H new ATOM 0 HA CYS A 3 8.359 2.810 1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.111 5.068 0.998 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.947 4.421 -0.622 1.00 0.00 H new ATOM 35 N GLU A 4 7.691 0.587 0.527 1.00 0.00 N ATOM 36 CA GLU A 4 7.901 -0.813 -0.001 1.00 0.00 C ATOM 37 C GLU A 4 7.099 -1.765 0.901 1.00 0.00 C ATOM 38 O GLU A 4 6.165 -2.325 0.352 1.00 0.00 O ATOM 39 CB GLU A 4 9.416 -1.254 0.131 1.00 0.00 C ATOM 40 CG GLU A 4 10.488 -0.582 -0.697 1.00 0.00 C ATOM 41 CD GLU A 4 11.934 -0.778 -0.277 1.00 0.00 C ATOM 42 OE1 GLU A 4 12.358 0.047 0.620 1.00 0.00 O ATOM 43 OE2 GLU A 4 12.671 -1.670 -0.708 1.00 0.00 O ATOM 0 H GLU A 4 6.842 0.718 1.077 1.00 0.00 H new ATOM 0 HA GLU A 4 7.597 -0.843 -1.047 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.696 -1.133 1.178 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.461 -2.320 -0.090 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.387 -0.933 -1.724 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.284 0.489 -0.704 1.00 0.00 H new ATOM 50 N GLU A 5 7.411 -1.903 2.212 1.00 0.00 N ATOM 51 CA GLU A 5 6.466 -2.581 3.182 1.00 0.00 C ATOM 52 C GLU A 5 5.075 -1.865 3.261 1.00 0.00 C ATOM 53 O GLU A 5 4.154 -2.564 3.413 1.00 0.00 O ATOM 54 CB GLU A 5 6.996 -2.932 4.579 1.00 0.00 C ATOM 55 CG GLU A 5 8.185 -3.929 4.496 1.00 0.00 C ATOM 56 CD GLU A 5 8.738 -4.104 5.874 1.00 0.00 C ATOM 57 OE1 GLU A 5 9.536 -3.291 6.342 1.00 0.00 O ATOM 58 OE2 GLU A 5 8.291 -5.086 6.517 1.00 0.00 O ATOM 0 H GLU A 5 8.280 -1.570 2.630 1.00 0.00 H new ATOM 0 HA GLU A 5 6.348 -3.560 2.718 1.00 0.00 H new ATOM 0 HB2 GLU A 5 7.315 -2.023 5.088 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.194 -3.367 5.176 1.00 0.00 H new ATOM 0 HG2 GLU A 5 7.852 -4.886 4.094 1.00 0.00 H new ATOM 0 HG3 GLU A 5 8.954 -3.550 3.822 1.00 0.00 H new ATOM 65 N CYS A 6 5.085 -0.523 3.409 1.00 0.00 N ATOM 66 CA CYS A 6 3.837 0.240 3.719 1.00 0.00 C ATOM 67 C CYS A 6 2.547 -0.044 2.944 1.00 0.00 C ATOM 68 O CYS A 6 1.525 -0.369 3.556 1.00 0.00 O ATOM 69 CB CYS A 6 4.169 1.762 3.644 1.00 0.00 C ATOM 70 SG CYS A 6 2.661 2.694 3.997 1.00 0.00 S ATOM 0 H CYS A 6 5.922 0.054 3.323 1.00 0.00 H new ATOM 0 HA CYS A 6 3.570 -0.125 4.711 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.948 2.016 4.362 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.551 2.019 2.656 1.00 0.00 H new ATOM 75 N PRO A 7 2.465 -0.166 1.627 1.00 0.00 N ATOM 76 CA PRO A 7 1.221 -0.626 1.072 1.00 0.00 C ATOM 77 C PRO A 7 0.988 -2.012 1.478 1.00 0.00 C ATOM 78 O PRO A 7 -0.156 -2.459 1.438 1.00 0.00 O ATOM 79 CB PRO A 7 1.637 -0.343 -0.406 1.00 0.00 C ATOM 80 CG PRO A 7 3.173 -0.415 -0.550 1.00 0.00 C ATOM 81 CD PRO A 7 3.613 0.112 0.767 1.00 0.00 C ATOM 0 HA PRO A 7 0.263 -0.187 1.351 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.168 -1.070 -1.069 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.282 0.642 -0.709 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.522 -1.433 -0.723 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.537 0.192 -1.379 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.514 -0.388 1.122 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.836 1.178 0.722 1.00 0.00 H new ATOM 89 N MET A 8 1.981 -2.800 1.958 1.00 0.00 N ATOM 90 CA MET A 8 1.717 -4.206 2.290 1.00 0.00 C ATOM 91 C MET A 8 0.601 -4.309 3.238 1.00 0.00 C ATOM 92 O MET A 8 -0.423 -4.930 3.001 1.00 0.00 O ATOM 93 CB MET A 8 2.967 -4.978 2.830 1.00 0.00 C ATOM 94 CG MET A 8 2.613 -6.353 3.430 1.00 0.00 C ATOM 95 SD MET A 8 2.291 -7.426 2.004 1.00 0.00 S ATOM 96 CE MET A 8 2.098 -9.128 2.648 1.00 0.00 C ATOM 0 H MET A 8 2.940 -2.492 2.117 1.00 0.00 H new ATOM 0 HA MET A 8 1.449 -4.690 1.351 1.00 0.00 H new ATOM 0 HB2 MET A 8 3.681 -5.115 2.018 1.00 0.00 H new ATOM 0 HB3 MET A 8 3.461 -4.372 3.590 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.431 -6.740 4.037 1.00 0.00 H new ATOM 0 HG3 MET A 8 1.739 -6.287 4.078 1.00 0.00 H new ATOM 0 HE1 MET A 8 1.902 -9.810 1.821 1.00 0.00 H new ATOM 0 HE2 MET A 8 3.013 -9.430 3.158 1.00 0.00 H new ATOM 0 HE3 MET A 8 1.264 -9.159 3.349 1.00 0.00 H new ATOM 106 N HIS A 9 0.714 -3.585 4.339 1.00 0.00 N ATOM 107 CA HIS A 9 -0.346 -3.681 5.390 1.00 0.00 C ATOM 108 C HIS A 9 -1.779 -3.575 4.893 1.00 0.00 C ATOM 109 O HIS A 9 -2.692 -4.288 5.318 1.00 0.00 O ATOM 110 CB HIS A 9 -0.276 -2.564 6.467 1.00 0.00 C ATOM 111 CG HIS A 9 -1.170 -1.368 6.235 1.00 0.00 C ATOM 112 ND1 HIS A 9 -0.972 -0.444 5.363 1.00 0.00 N ATOM 113 CD2 HIS A 9 -2.293 -1.097 6.870 1.00 0.00 C ATOM 114 CE1 HIS A 9 -1.924 0.417 5.329 1.00 0.00 C ATOM 115 NE2 HIS A 9 -2.764 0.070 6.206 1.00 0.00 N ATOM 0 H HIS A 9 1.482 -2.946 4.546 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.126 -4.674 5.781 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -0.529 -3.001 7.433 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.755 -2.215 6.535 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -0.148 -0.400 4.763 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.745 -1.630 7.693 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.993 1.274 4.675 1.00 0.00 H new ATOM 123 N CYS A 10 -2.101 -2.663 3.974 1.00 0.00 N ATOM 124 CA CYS A 10 -3.546 -2.490 3.450 1.00 0.00 C ATOM 125 C CYS A 10 -4.302 -3.855 3.318 1.00 0.00 C ATOM 126 O CYS A 10 -5.406 -4.035 3.808 1.00 0.00 O ATOM 127 CB CYS A 10 -3.469 -1.618 2.171 1.00 0.00 C ATOM 128 SG CYS A 10 -2.860 0.089 2.462 1.00 0.00 S ATOM 0 H CYS A 10 -1.427 -2.022 3.555 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.175 -1.962 4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.815 -2.107 1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.460 -1.567 1.719 1.00 0.00 H new ATOM 133 N LYS A 11 -3.596 -4.797 2.675 1.00 0.00 N ATOM 134 CA LYS A 11 -4.081 -6.144 2.497 1.00 0.00 C ATOM 135 C LYS A 11 -4.744 -6.945 3.613 1.00 0.00 C ATOM 136 O LYS A 11 -4.291 -7.980 4.004 1.00 0.00 O ATOM 137 CB LYS A 11 -2.988 -7.045 1.821 1.00 0.00 C ATOM 138 CG LYS A 11 -2.190 -6.562 0.541 1.00 0.00 C ATOM 139 CD LYS A 11 -0.953 -7.553 0.465 1.00 0.00 C ATOM 140 CE LYS A 11 -0.405 -7.375 -1.019 1.00 0.00 C ATOM 141 NZ LYS A 11 0.857 -8.031 -1.225 1.00 0.00 N ATOM 0 H LYS A 11 -2.675 -4.631 2.270 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.948 -5.904 1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.248 -7.273 2.588 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.472 -7.985 1.556 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.804 -6.620 -0.358 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.866 -5.526 0.640 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.193 -7.299 1.204 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.254 -8.583 0.658 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.136 -7.773 -1.722 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.298 -6.313 -1.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.351 -7.589 -2.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.439 -7.942 -0.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.696 -9.038 -1.431 1.00 0.00 H new ATOM 155 N GLY A 12 -5.942 -6.466 4.202 1.00 0.00 N ATOM 156 CA GLY A 12 -6.677 -7.354 5.191 1.00 0.00 C ATOM 157 C GLY A 12 -8.125 -7.208 4.936 1.00 0.00 C ATOM 158 O GLY A 12 -8.823 -7.004 5.915 1.00 0.00 O ATOM 0 H GLY A 12 -6.368 -5.557 4.020 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.371 -8.393 5.073 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.438 -7.066 6.215 1.00 0.00 H new ATOM 162 N LYS A 13 -8.539 -7.232 3.615 1.00 0.00 N ATOM 163 CA LYS A 13 -9.937 -7.049 3.163 1.00 0.00 C ATOM 164 C LYS A 13 -10.020 -6.392 1.792 1.00 0.00 C ATOM 165 O LYS A 13 -10.700 -6.830 0.820 1.00 0.00 O ATOM 166 CB LYS A 13 -10.656 -6.190 4.269 1.00 0.00 C ATOM 167 CG LYS A 13 -10.252 -4.721 4.141 1.00 0.00 C ATOM 168 CD LYS A 13 -11.001 -3.850 3.099 1.00 0.00 C ATOM 169 CE LYS A 13 -10.790 -2.410 3.526 1.00 0.00 C ATOM 170 NZ LYS A 13 -11.299 -1.395 2.559 1.00 0.00 N ATOM 0 H LYS A 13 -7.889 -7.382 2.843 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.427 -8.015 3.041 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -11.737 -6.287 4.170 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.392 -6.563 5.259 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.376 -4.254 5.118 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.189 -4.686 3.903 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.610 -4.020 2.096 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.062 -4.098 3.074 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.280 -2.254 4.487 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.724 -2.243 3.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.606 -0.546 3.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.542 -1.140 1.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.104 -1.790 2.033 1.00 0.00 H new ATOM 184 N ASN A 14 -9.422 -5.236 1.677 1.00 0.00 N ATOM 185 CA ASN A 14 -9.419 -4.496 0.385 1.00 0.00 C ATOM 186 C ASN A 14 -8.252 -3.606 0.422 1.00 0.00 C ATOM 187 O ASN A 14 -7.919 -3.158 1.541 1.00 0.00 O ATOM 188 CB ASN A 14 -10.697 -3.621 0.088 1.00 0.00 C ATOM 189 CG ASN A 14 -10.463 -2.776 -1.132 1.00 0.00 C ATOM 190 OD1 ASN A 14 -9.878 -1.678 -0.964 1.00 0.00 O ATOM 191 ND2 ASN A 14 -10.919 -3.173 -2.333 1.00 0.00 N ATOM 0 H ASN A 14 -8.928 -4.768 2.437 1.00 0.00 H new ATOM 0 HA ASN A 14 -9.399 -5.243 -0.408 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -11.563 -4.265 -0.065 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.921 -2.985 0.945 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.795 -2.574 -3.149 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -11.389 -4.073 -2.428 1.00 0.00 H new ATOM 198 N ALA A 15 -7.607 -3.324 -0.836 1.00 0.00 N ATOM 199 CA ALA A 15 -6.610 -2.312 -1.094 1.00 0.00 C ATOM 200 C ALA A 15 -5.509 -2.989 -1.872 1.00 0.00 C ATOM 201 O ALA A 15 -5.815 -4.048 -2.427 1.00 0.00 O ATOM 202 CB ALA A 15 -6.127 -1.499 0.091 1.00 0.00 C ATOM 0 H ALA A 15 -7.831 -3.858 -1.675 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.076 -1.514 -1.672 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.382 -0.777 -0.243 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.969 -0.971 0.537 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.682 -2.164 0.831 1.00 0.00 H new ATOM 208 N ASN A 16 -4.174 -2.423 -1.950 1.00 0.00 N ATOM 209 CA ASN A 16 -3.009 -3.076 -2.625 1.00 0.00 C ATOM 210 C ASN A 16 -2.143 -1.969 -3.291 1.00 0.00 C ATOM 211 O ASN A 16 -1.307 -1.437 -2.563 1.00 0.00 O ATOM 212 CB ASN A 16 -3.347 -4.273 -3.588 1.00 0.00 C ATOM 213 CG ASN A 16 -2.098 -4.889 -4.236 1.00 0.00 C ATOM 214 OD1 ASN A 16 -0.784 -4.536 -3.853 1.00 0.00 O flip ATOM 215 ND2 ASN A 16 -2.240 -5.711 -5.149 1.00 0.00 N flip ATOM 0 H ASN A 16 -3.939 -1.520 -1.538 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.435 -3.585 -1.850 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.878 -5.044 -3.029 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.022 -3.924 -4.370 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.176 -5.985 -5.447 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.421 -6.115 -5.604 1.00 0.00 H new ATOM 222 N PRO A 17 -2.198 -1.607 -4.710 1.00 0.00 N ATOM 223 CA PRO A 17 -1.049 -1.185 -5.509 1.00 0.00 C ATOM 224 C PRO A 17 0.087 -0.363 -4.898 1.00 0.00 C ATOM 225 O PRO A 17 0.550 -0.665 -3.794 1.00 0.00 O ATOM 226 CB PRO A 17 -1.700 -0.568 -6.747 1.00 0.00 C ATOM 227 CG PRO A 17 -2.782 -1.607 -6.986 1.00 0.00 C ATOM 228 CD PRO A 17 -3.389 -1.713 -5.559 1.00 0.00 C ATOM 0 HA PRO A 17 -0.422 -2.057 -5.691 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.105 0.426 -6.559 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.010 -0.478 -7.586 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.514 -1.282 -7.725 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.376 -2.556 -7.336 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.104 -0.915 -5.360 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.914 -2.656 -5.408 1.00 0.00 H new ATOM 236 N THR A 18 0.714 0.645 -5.699 1.00 0.00 N ATOM 237 CA THR A 18 2.025 1.164 -5.397 1.00 0.00 C ATOM 238 C THR A 18 2.044 1.952 -4.121 1.00 0.00 C ATOM 239 O THR A 18 1.008 2.133 -3.473 1.00 0.00 O ATOM 240 CB THR A 18 2.478 2.081 -6.579 1.00 0.00 C ATOM 241 OG1 THR A 18 2.491 1.362 -7.814 1.00 0.00 O ATOM 242 CG2 THR A 18 3.905 2.609 -6.311 1.00 0.00 C ATOM 0 H THR A 18 0.283 1.059 -6.526 1.00 0.00 H new ATOM 0 HA THR A 18 2.705 0.322 -5.268 1.00 0.00 H new ATOM 0 HB THR A 18 1.769 2.906 -6.651 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.776 1.959 -8.537 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.218 3.248 -7.137 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.912 3.184 -5.385 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.593 1.768 -6.222 1.00 0.00 H new ATOM 250 N CYS A 19 3.251 2.494 -3.690 1.00 0.00 N ATOM 251 CA CYS A 19 3.322 3.213 -2.490 1.00 0.00 C ATOM 252 C CYS A 19 2.774 4.541 -2.726 1.00 0.00 C ATOM 253 O CYS A 19 1.933 5.004 -1.949 1.00 0.00 O ATOM 254 CB CYS A 19 4.795 3.378 -2.102 1.00 0.00 C ATOM 255 SG CYS A 19 4.820 4.456 -0.665 1.00 0.00 S ATOM 0 H CYS A 19 4.134 2.411 -4.194 1.00 0.00 H new ATOM 0 HA CYS A 19 2.774 2.693 -1.704 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.247 2.413 -1.872 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.367 3.811 -2.923 1.00 0.00 H new ATOM 260 N ASP A 20 3.156 5.252 -3.812 1.00 0.00 N ATOM 261 CA ASP A 20 2.537 6.513 -4.015 1.00 0.00 C ATOM 262 C ASP A 20 3.462 7.620 -3.593 1.00 0.00 C ATOM 263 O ASP A 20 3.057 8.557 -2.951 1.00 0.00 O ATOM 264 CB ASP A 20 1.242 6.818 -3.210 1.00 0.00 C ATOM 265 CG ASP A 20 1.319 6.521 -1.756 1.00 0.00 C ATOM 266 OD1 ASP A 20 1.800 7.273 -0.950 1.00 0.00 O ATOM 267 OD2 ASP A 20 0.810 5.457 -1.302 1.00 0.00 O ATOM 0 H ASP A 20 3.850 4.969 -4.504 1.00 0.00 H new ATOM 0 HA ASP A 20 2.291 6.463 -5.076 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.993 7.872 -3.337 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.422 6.243 -3.640 1.00 0.00 H new ATOM 272 N ASP A 21 4.749 7.520 -4.003 1.00 0.00 N ATOM 273 CA ASP A 21 5.806 8.382 -3.579 1.00 0.00 C ATOM 274 C ASP A 21 5.964 8.299 -2.074 1.00 0.00 C ATOM 275 O ASP A 21 5.333 7.399 -1.545 1.00 0.00 O ATOM 276 CB ASP A 21 5.512 9.860 -4.120 1.00 0.00 C ATOM 277 CG ASP A 21 6.700 10.691 -4.239 1.00 0.00 C ATOM 278 OD1 ASP A 21 7.367 10.592 -5.222 1.00 0.00 O ATOM 279 OD2 ASP A 21 7.034 11.499 -3.337 1.00 0.00 O ATOM 0 H ASP A 21 5.059 6.804 -4.660 1.00 0.00 H new ATOM 0 HA ASP A 21 6.764 8.073 -3.998 1.00 0.00 H new ATOM 0 HB2 ASP A 21 5.030 9.790 -5.095 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.805 10.348 -3.449 1.00 0.00 H new ATOM 284 N GLY A 22 6.789 9.111 -1.393 1.00 0.00 N ATOM 285 CA GLY A 22 6.921 8.912 0.029 1.00 0.00 C ATOM 286 C GLY A 22 5.611 8.692 0.714 1.00 0.00 C ATOM 287 O GLY A 22 5.477 7.728 1.498 1.00 0.00 O ATOM 0 H GLY A 22 7.342 9.869 -1.792 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.568 8.054 0.211 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.412 9.781 0.467 1.00 0.00 H new ATOM 291 N VAL A 23 4.578 9.538 0.513 1.00 0.00 N ATOM 292 CA VAL A 23 3.294 9.427 1.276 1.00 0.00 C ATOM 293 C VAL A 23 2.828 7.992 1.040 1.00 0.00 C ATOM 294 O VAL A 23 2.941 7.591 -0.132 1.00 0.00 O ATOM 295 CB VAL A 23 2.116 10.500 0.992 1.00 0.00 C ATOM 296 CG1 VAL A 23 1.597 10.606 -0.420 1.00 0.00 C ATOM 297 CG2 VAL A 23 0.904 10.288 2.015 1.00 0.00 C ATOM 0 H VAL A 23 4.597 10.302 -0.162 1.00 0.00 H new ATOM 0 HA VAL A 23 3.511 9.678 2.314 1.00 0.00 H new ATOM 0 HB VAL A 23 2.610 11.458 1.153 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.813 11.362 -0.464 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.411 10.889 -1.087 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.191 9.644 -0.732 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.122 11.018 1.809 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.501 9.282 1.898 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.262 10.419 3.036 1.00 0.00 H new ATOM 307 N CYS A 24 2.163 7.253 1.980 1.00 0.00 N ATOM 308 CA CYS A 24 1.711 5.894 1.691 1.00 0.00 C ATOM 309 C CYS A 24 0.612 5.366 2.553 1.00 0.00 C ATOM 310 O CYS A 24 0.367 5.929 3.599 1.00 0.00 O ATOM 311 CB CYS A 24 2.993 4.995 1.848 1.00 0.00 C ATOM 312 SG CYS A 24 3.156 4.680 3.668 1.00 0.00 S ATOM 0 H CYS A 24 1.941 7.585 2.919 1.00 0.00 H new ATOM 0 HA CYS A 24 1.269 5.888 0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.888 4.061 1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.876 5.499 1.456 1.00 0.00 H new ATOM 317 N ASN A 25 -0.124 4.308 2.121 1.00 0.00 N ATOM 318 CA ASN A 25 -1.273 3.871 2.839 1.00 0.00 C ATOM 319 C ASN A 25 -2.286 3.231 1.934 1.00 0.00 C ATOM 320 O ASN A 25 -1.853 2.757 0.906 1.00 0.00 O ATOM 321 CB ASN A 25 -2.002 4.914 3.675 1.00 0.00 C ATOM 322 CG ASN A 25 -1.082 5.608 4.655 1.00 0.00 C ATOM 323 OD1 ASN A 25 -0.099 5.004 5.145 1.00 0.00 O ATOM 324 ND2 ASN A 25 -1.356 6.882 4.919 1.00 0.00 N ATOM 0 H ASN A 25 0.084 3.768 1.281 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.838 3.160 3.541 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.453 5.655 3.015 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.816 4.436 4.220 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.753 7.414 5.547 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.169 7.327 4.494 1.00 0.00 H new ATOM 331 N CYS A 26 -3.614 3.227 2.281 1.00 0.00 N ATOM 332 CA CYS A 26 -4.535 2.428 1.507 1.00 0.00 C ATOM 333 C CYS A 26 -5.320 3.452 0.778 1.00 0.00 C ATOM 334 O CYS A 26 -5.197 4.644 0.876 1.00 0.00 O ATOM 335 CB CYS A 26 -5.460 1.665 2.485 1.00 0.00 C ATOM 336 SG CYS A 26 -4.331 0.805 3.674 1.00 0.00 S ATOM 0 H CYS A 26 -4.024 3.749 3.055 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.060 1.699 0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.129 2.350 3.006 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.087 0.949 1.953 1.00 0.00 H new ATOM 341 N ASN A 27 -6.286 2.922 -0.042 1.00 0.00 N ATOM 342 CA ASN A 27 -7.171 3.737 -0.837 1.00 0.00 C ATOM 343 C ASN A 27 -7.759 3.071 -2.109 1.00 0.00 C ATOM 344 O ASN A 27 -8.914 3.207 -2.435 1.00 0.00 O ATOM 345 CB ASN A 27 -6.419 5.066 -1.166 1.00 0.00 C ATOM 346 CG ASN A 27 -5.345 4.996 -2.195 1.00 0.00 C ATOM 347 OD1 ASN A 27 -4.171 4.447 -1.912 1.00 0.00 O flip ATOM 348 ND2 ASN A 27 -5.549 5.550 -3.292 1.00 0.00 N flip ATOM 0 H ASN A 27 -6.445 1.920 -0.146 1.00 0.00 H new ATOM 0 HA ASN A 27 -8.065 3.916 -0.239 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.155 5.800 -1.494 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.980 5.445 -0.243 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.458 5.967 -3.492 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.807 5.587 -3.991 1.00 0.00 H new ATOM 355 N VAL A 28 -6.954 2.334 -2.929 1.00 0.00 N ATOM 356 CA VAL A 28 -7.429 1.816 -4.215 1.00 0.00 C ATOM 357 C VAL A 28 -7.904 2.841 -5.222 1.00 0.00 C ATOM 358 O VAL A 28 -7.474 3.981 -5.164 1.00 0.00 O ATOM 359 CB VAL A 28 -8.425 0.678 -3.927 1.00 0.00 C ATOM 360 CG1 VAL A 28 -7.836 -0.563 -3.199 1.00 0.00 C ATOM 361 CG2 VAL A 28 -9.675 1.210 -3.125 1.00 0.00 C ATOM 362 OXT VAL A 28 -8.849 2.384 -6.075 1.00 0.00 O ATOM 0 H VAL A 28 -5.986 2.096 -2.711 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.568 1.422 -4.755 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.718 0.329 -4.917 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -8.622 -1.302 -3.046 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.042 -0.998 -3.806 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.430 -0.260 -2.234 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -10.363 0.386 -2.935 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.345 1.634 -2.176 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -10.182 1.978 -3.709 1.00 0.00 H new