USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 188 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl -144:sc= -0.17 (180deg=-1.06) USER MOD Single : A 5 ASN : amide:sc= -2.35 K(o=-2.4,f=-5.6!) USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.393 -4.485 0.193 1.00 0.00 N ATOM 2 CA GLY A 1 11.117 -4.117 -0.485 1.00 0.00 C ATOM 3 C GLY A 1 10.425 -5.378 -0.989 1.00 0.00 C ATOM 4 O GLY A 1 11.026 -6.190 -1.692 1.00 0.00 O ATOM 0 H1 GLY A 1 12.864 -3.624 0.537 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.190 -5.113 0.997 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.015 -4.975 -0.481 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.466 -3.584 0.208 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.317 -3.442 -1.317 1.00 0.00 H new ATOM 10 N ALA A 2 9.157 -5.538 -0.625 1.00 0.00 N ATOM 11 CA ALA A 2 8.393 -6.706 -1.045 1.00 0.00 C ATOM 12 C ALA A 2 8.161 -6.687 -2.553 1.00 0.00 C ATOM 13 O ALA A 2 7.938 -5.632 -3.147 1.00 0.00 O ATOM 14 CB ALA A 2 7.046 -6.738 -0.322 1.00 0.00 C ATOM 0 H ALA A 2 8.640 -4.878 -0.044 1.00 0.00 H new ATOM 0 HA ALA A 2 8.965 -7.598 -0.789 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.482 -7.614 -0.642 1.00 0.00 H new ATOM 0 HB2 ALA A 2 7.212 -6.786 0.754 1.00 0.00 H new ATOM 0 HB3 ALA A 2 6.483 -5.836 -0.562 1.00 0.00 H new ATOM 20 N MET A 3 8.209 -7.863 -3.166 1.00 0.00 N ATOM 21 CA MET A 3 7.997 -7.967 -4.602 1.00 0.00 C ATOM 22 C MET A 3 6.540 -7.674 -4.945 1.00 0.00 C ATOM 23 O MET A 3 5.627 -8.242 -4.347 1.00 0.00 O ATOM 24 CB MET A 3 8.358 -9.374 -5.082 1.00 0.00 C ATOM 25 CG MET A 3 8.224 -9.446 -6.604 1.00 0.00 C ATOM 26 SD MET A 3 8.648 -11.112 -7.167 1.00 0.00 S ATOM 27 CE MET A 3 10.424 -11.015 -6.831 1.00 0.00 C ATOM 0 H MET A 3 8.391 -8.750 -2.696 1.00 0.00 H new ATOM 0 HA MET A 3 8.635 -7.237 -5.100 1.00 0.00 H new ATOM 0 HB2 MET A 3 9.377 -9.621 -4.784 1.00 0.00 H new ATOM 0 HB3 MET A 3 7.703 -10.108 -4.614 1.00 0.00 H new ATOM 0 HG2 MET A 3 7.205 -9.198 -6.902 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.881 -8.714 -7.073 1.00 0.00 H new ATOM 0 HE1 MET A 3 10.970 -11.560 -7.601 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.738 -9.971 -6.833 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.634 -11.455 -5.856 1.00 0.00 H new ATOM 37 N GLY A 4 6.331 -6.793 -5.916 1.00 0.00 N ATOM 38 CA GLY A 4 4.978 -6.444 -6.331 1.00 0.00 C ATOM 39 C GLY A 4 4.345 -5.401 -5.413 1.00 0.00 C ATOM 40 O GLY A 4 3.169 -5.071 -5.567 1.00 0.00 O ATOM 0 H GLY A 4 7.072 -6.312 -6.426 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.000 -6.062 -7.352 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.359 -7.341 -6.340 1.00 0.00 H new ATOM 44 N ASN A 5 5.112 -4.883 -4.457 1.00 0.00 N ATOM 45 CA ASN A 5 4.576 -3.883 -3.540 1.00 0.00 C ATOM 46 C ASN A 5 4.515 -2.516 -4.213 1.00 0.00 C ATOM 47 O ASN A 5 5.146 -2.294 -5.248 1.00 0.00 O ATOM 48 CB ASN A 5 5.457 -3.802 -2.294 1.00 0.00 C ATOM 49 CG ASN A 5 6.809 -3.189 -2.646 1.00 0.00 C ATOM 50 OD1 ASN A 5 7.164 -3.099 -3.823 1.00 0.00 O ATOM 51 ND2 ASN A 5 7.587 -2.761 -1.693 1.00 0.00 N ATOM 0 H ASN A 5 6.088 -5.133 -4.299 1.00 0.00 H new ATOM 0 HA ASN A 5 3.566 -4.178 -3.256 1.00 0.00 H new ATOM 0 HB2 ASN A 5 4.965 -3.201 -1.530 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.599 -4.798 -1.874 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.493 -2.350 -1.920 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.291 -2.837 -0.720 1.00 0.00 H new ATOM 58 N VAL A 6 3.757 -1.603 -3.618 1.00 0.00 N ATOM 59 CA VAL A 6 3.627 -0.256 -4.166 1.00 0.00 C ATOM 60 C VAL A 6 3.178 0.726 -3.104 1.00 0.00 C ATOM 61 O VAL A 6 2.140 0.545 -2.476 1.00 0.00 O ATOM 62 CB VAL A 6 2.624 -0.239 -5.308 1.00 0.00 C ATOM 63 CG1 VAL A 6 1.407 -1.095 -4.942 1.00 0.00 C ATOM 64 CG2 VAL A 6 2.172 1.204 -5.544 1.00 0.00 C ATOM 0 H VAL A 6 3.226 -1.767 -2.763 1.00 0.00 H new ATOM 0 HA VAL A 6 4.609 0.042 -4.534 1.00 0.00 H new ATOM 0 HB VAL A 6 3.087 -0.641 -6.209 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.691 -1.080 -5.764 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.726 -2.121 -4.758 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.937 -0.694 -4.044 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.452 1.231 -6.362 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.707 1.592 -4.638 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.035 1.818 -5.801 1.00 0.00 H new ATOM 74 N ASN A 7 3.960 1.776 -2.931 1.00 0.00 N ATOM 75 CA ASN A 7 3.649 2.803 -1.953 1.00 0.00 C ATOM 76 C ASN A 7 2.735 3.856 -2.553 1.00 0.00 C ATOM 77 O ASN A 7 2.915 4.276 -3.696 1.00 0.00 O ATOM 78 CB ASN A 7 4.942 3.460 -1.466 1.00 0.00 C ATOM 79 CG ASN A 7 5.821 2.426 -0.774 1.00 0.00 C ATOM 80 OD1 ASN A 7 5.321 1.582 -0.029 1.00 0.00 O ATOM 81 ND2 ASN A 7 7.108 2.436 -0.980 1.00 0.00 N ATOM 0 H ASN A 7 4.818 1.940 -3.457 1.00 0.00 H new ATOM 0 HA ASN A 7 3.136 2.337 -1.112 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.477 3.899 -2.308 1.00 0.00 H new ATOM 0 HB3 ASN A 7 4.710 4.272 -0.777 1.00 0.00 H new ATOM 0 HD21 ASN A 7 7.703 1.744 -0.524 1.00 0.00 H new ATOM 0 HD22 ASN A 7 7.520 3.136 -1.597 1.00 0.00 H new ATOM 88 N CYS A 8 1.762 4.285 -1.767 1.00 0.00 N ATOM 89 CA CYS A 8 0.825 5.301 -2.220 1.00 0.00 C ATOM 90 C CYS A 8 1.344 6.677 -1.821 1.00 0.00 C ATOM 91 O CYS A 8 1.942 6.836 -0.758 1.00 0.00 O ATOM 92 CB CYS A 8 -0.563 5.066 -1.618 1.00 0.00 C ATOM 93 SG CYS A 8 -1.749 6.170 -2.430 1.00 0.00 S ATOM 0 H CYS A 8 1.600 3.949 -0.818 1.00 0.00 H new ATOM 0 HA CYS A 8 0.737 5.244 -3.305 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.862 4.027 -1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.545 5.255 -0.545 1.00 0.00 H new ATOM 98 N GLY A 9 1.136 7.665 -2.679 1.00 0.00 N ATOM 99 CA GLY A 9 1.616 9.009 -2.390 1.00 0.00 C ATOM 100 C GLY A 9 1.016 9.531 -1.091 1.00 0.00 C ATOM 101 O GLY A 9 1.703 10.167 -0.291 1.00 0.00 O ATOM 0 H GLY A 9 0.646 7.565 -3.568 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.704 9.004 -2.317 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.355 9.677 -3.211 1.00 0.00 H new ATOM 105 N GLY A 10 -0.267 9.259 -0.882 1.00 0.00 N ATOM 106 CA GLY A 10 -0.942 9.707 0.330 1.00 0.00 C ATOM 107 C GLY A 10 -0.459 8.940 1.563 1.00 0.00 C ATOM 108 O GLY A 10 -0.284 9.523 2.632 1.00 0.00 O ATOM 0 H GLY A 10 -0.856 8.735 -1.529 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.765 10.773 0.472 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.018 9.575 0.217 1.00 0.00 H new ATOM 112 N VAL A 11 -0.257 7.631 1.411 1.00 0.00 N ATOM 113 CA VAL A 11 0.190 6.803 2.533 1.00 0.00 C ATOM 114 C VAL A 11 1.175 5.721 2.096 1.00 0.00 C ATOM 115 O VAL A 11 1.104 5.222 0.970 1.00 0.00 O ATOM 116 CB VAL A 11 -1.006 6.083 3.157 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.572 6.890 4.321 1.00 0.00 C ATOM 118 CG2 VAL A 11 -2.094 5.906 2.098 1.00 0.00 C ATOM 0 H VAL A 11 -0.393 7.126 0.535 1.00 0.00 H new ATOM 0 HA VAL A 11 0.675 7.476 3.240 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.676 5.113 3.528 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.422 6.361 4.751 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.802 7.020 5.082 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.896 7.867 3.963 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.949 5.393 2.537 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.407 6.883 1.731 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.703 5.315 1.270 1.00 0.00 H new ATOM 128 N PRO A 12 2.040 5.284 2.978 1.00 0.00 N ATOM 129 CA PRO A 12 2.965 4.181 2.663 1.00 0.00 C ATOM 130 C PRO A 12 2.217 2.873 2.851 1.00 0.00 C ATOM 131 O PRO A 12 1.668 2.615 3.923 1.00 0.00 O ATOM 132 CB PRO A 12 4.084 4.347 3.688 1.00 0.00 C ATOM 133 CG PRO A 12 3.430 4.975 4.874 1.00 0.00 C ATOM 134 CD PRO A 12 2.233 5.777 4.350 1.00 0.00 C ATOM 0 HA PRO A 12 3.356 4.185 1.645 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.529 3.386 3.945 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.885 4.976 3.300 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.104 4.214 5.583 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.129 5.624 5.402 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.345 5.612 4.961 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.435 6.848 4.363 1.00 0.00 H new ATOM 142 N CYS A 13 2.155 2.071 1.810 1.00 0.00 N ATOM 143 CA CYS A 13 1.420 0.819 1.888 1.00 0.00 C ATOM 144 C CYS A 13 2.087 -0.248 1.028 1.00 0.00 C ATOM 145 O CYS A 13 2.401 -0.006 -0.128 1.00 0.00 O ATOM 146 CB CYS A 13 -0.016 1.072 1.415 1.00 0.00 C ATOM 147 SG CYS A 13 -1.023 -0.403 1.687 1.00 0.00 S ATOM 0 H CYS A 13 2.597 2.256 0.909 1.00 0.00 H new ATOM 0 HA CYS A 13 1.413 0.457 2.916 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.442 1.918 1.954 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.019 1.335 0.357 1.00 0.00 H new ATOM 152 N LYS A 14 2.317 -1.428 1.598 1.00 0.00 N ATOM 153 CA LYS A 14 2.959 -2.505 0.848 1.00 0.00 C ATOM 154 C LYS A 14 2.103 -2.940 -0.335 1.00 0.00 C ATOM 155 O LYS A 14 2.618 -3.167 -1.427 1.00 0.00 O ATOM 156 CB LYS A 14 3.208 -3.704 1.767 1.00 0.00 C ATOM 157 CG LYS A 14 4.317 -3.361 2.765 1.00 0.00 C ATOM 158 CD LYS A 14 4.664 -4.602 3.593 1.00 0.00 C ATOM 159 CE LYS A 14 3.514 -4.916 4.552 1.00 0.00 C ATOM 160 NZ LYS A 14 3.885 -6.082 5.403 1.00 0.00 N ATOM 0 H LYS A 14 2.073 -1.661 2.561 1.00 0.00 H new ATOM 0 HA LYS A 14 3.908 -2.130 0.466 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.293 -3.964 2.299 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.492 -4.575 1.177 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.201 -3.006 2.235 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.993 -2.553 3.421 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.845 -5.452 2.935 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.583 -4.432 4.154 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.300 -4.049 5.177 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.606 -5.136 3.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.105 -6.297 6.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.069 -6.908 4.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.741 -5.855 5.949 1.00 0.00 H new ATOM 174 N PHE A 15 0.797 -3.052 -0.118 1.00 0.00 N ATOM 175 CA PHE A 15 -0.100 -3.461 -1.192 1.00 0.00 C ATOM 176 C PHE A 15 -1.557 -3.358 -0.754 1.00 0.00 C ATOM 177 O PHE A 15 -1.920 -3.789 0.341 1.00 0.00 O ATOM 178 CB PHE A 15 0.217 -4.896 -1.614 1.00 0.00 C ATOM 179 CG PHE A 15 -0.766 -5.349 -2.664 1.00 0.00 C ATOM 180 CD1 PHE A 15 -0.595 -4.957 -3.996 1.00 0.00 C ATOM 181 CD2 PHE A 15 -1.850 -6.160 -2.307 1.00 0.00 C ATOM 182 CE1 PHE A 15 -1.505 -5.377 -4.973 1.00 0.00 C ATOM 183 CE2 PHE A 15 -2.760 -6.582 -3.283 1.00 0.00 C ATOM 184 CZ PHE A 15 -2.588 -6.191 -4.616 1.00 0.00 C ATOM 0 H PHE A 15 0.342 -2.869 0.776 1.00 0.00 H new ATOM 0 HA PHE A 15 0.051 -2.792 -2.039 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.233 -4.954 -2.005 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.170 -5.558 -0.749 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.240 -4.330 -4.271 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.984 -6.460 -1.278 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.372 -5.074 -6.001 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.595 -7.209 -3.008 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.290 -6.517 -5.369 1.00 0.00 H new ATOM 194 N GLY A 16 -2.390 -2.786 -1.615 1.00 0.00 N ATOM 195 CA GLY A 16 -3.806 -2.637 -1.309 1.00 0.00 C ATOM 196 C GLY A 16 -4.421 -1.504 -2.118 1.00 0.00 C ATOM 197 O GLY A 16 -3.817 -1.010 -3.072 1.00 0.00 O ATOM 0 H GLY A 16 -2.111 -2.420 -2.525 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.329 -3.569 -1.525 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.933 -2.440 -0.245 1.00 0.00 H new ATOM 201 N CYS A 17 -5.619 -1.088 -1.728 1.00 0.00 N ATOM 202 CA CYS A 17 -6.299 -0.004 -2.423 1.00 0.00 C ATOM 203 C CYS A 17 -6.018 1.316 -1.717 1.00 0.00 C ATOM 204 O CYS A 17 -6.151 1.412 -0.499 1.00 0.00 O ATOM 205 CB CYS A 17 -7.805 -0.265 -2.438 1.00 0.00 C ATOM 206 SG CYS A 17 -8.134 -1.840 -3.266 1.00 0.00 S ATOM 0 H CYS A 17 -6.136 -1.481 -0.941 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.932 0.049 -3.448 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.191 -0.290 -1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.320 0.545 -2.955 1.00 0.00 H new ATOM 211 N CYS A 18 -5.616 2.326 -2.481 1.00 0.00 N ATOM 212 CA CYS A 18 -5.309 3.624 -1.895 1.00 0.00 C ATOM 213 C CYS A 18 -6.407 4.636 -2.212 1.00 0.00 C ATOM 214 O CYS A 18 -6.643 4.973 -3.372 1.00 0.00 O ATOM 215 CB CYS A 18 -3.967 4.125 -2.428 1.00 0.00 C ATOM 216 SG CYS A 18 -3.535 5.685 -1.623 1.00 0.00 S ATOM 0 H CYS A 18 -5.497 2.273 -3.493 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.250 3.511 -0.812 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.191 3.382 -2.243 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.023 4.265 -3.508 1.00 0.00 H new ATOM 221 N ARG A 19 -7.077 5.110 -1.165 1.00 0.00 N ATOM 222 CA ARG A 19 -8.155 6.079 -1.323 1.00 0.00 C ATOM 223 C ARG A 19 -8.173 7.051 -0.142 1.00 0.00 C ATOM 224 O ARG A 19 -7.973 6.649 1.004 1.00 0.00 O ATOM 225 CB ARG A 19 -9.496 5.345 -1.416 1.00 0.00 C ATOM 226 CG ARG A 19 -10.642 6.352 -1.545 1.00 0.00 C ATOM 227 CD ARG A 19 -10.495 7.156 -2.842 1.00 0.00 C ATOM 228 NE ARG A 19 -11.613 8.075 -2.981 1.00 0.00 N ATOM 229 CZ ARG A 19 -11.672 8.974 -3.966 1.00 0.00 C ATOM 230 NH1 ARG A 19 -10.715 9.057 -4.855 1.00 0.00 N ATOM 231 NH2 ARG A 19 -12.694 9.784 -4.039 1.00 0.00 N ATOM 0 H ARG A 19 -6.892 4.839 -0.199 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.990 6.647 -2.239 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.493 4.674 -2.275 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.643 4.727 -0.530 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.598 5.829 -1.539 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.642 7.026 -0.688 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.556 7.710 -2.833 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.459 6.481 -3.697 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.376 8.031 -2.305 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.912 8.430 -4.800 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.772 9.748 -5.603 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.440 9.727 -3.346 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.746 10.473 -4.789 1.00 0.00 H new ATOM 245 N GLU A 20 -8.407 8.328 -0.429 1.00 0.00 N ATOM 246 CA GLU A 20 -8.445 9.345 0.622 1.00 0.00 C ATOM 247 C GLU A 20 -7.184 9.302 1.480 1.00 0.00 C ATOM 248 O GLU A 20 -7.254 9.395 2.704 1.00 0.00 O ATOM 249 CB GLU A 20 -9.672 9.141 1.514 1.00 0.00 C ATOM 250 CG GLU A 20 -10.939 9.533 0.750 1.00 0.00 C ATOM 251 CD GLU A 20 -12.173 9.157 1.560 1.00 0.00 C ATOM 252 OE1 GLU A 20 -12.029 8.396 2.503 1.00 0.00 O ATOM 253 OE2 GLU A 20 -13.245 9.636 1.227 1.00 0.00 O ATOM 0 H GLU A 20 -8.572 8.683 -1.371 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.503 10.319 0.137 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.734 8.100 1.830 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.580 9.743 2.418 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.937 10.605 0.551 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.961 9.030 -0.217 1.00 0.00 H new ATOM 260 N ASP A 21 -6.035 9.174 0.828 1.00 0.00 N ATOM 261 CA ASP A 21 -4.760 9.132 1.538 1.00 0.00 C ATOM 262 C ASP A 21 -4.736 8.005 2.570 1.00 0.00 C ATOM 263 O ASP A 21 -4.097 8.125 3.617 1.00 0.00 O ATOM 264 CB ASP A 21 -4.512 10.471 2.236 1.00 0.00 C ATOM 265 CG ASP A 21 -4.254 11.559 1.199 1.00 0.00 C ATOM 266 OD1 ASP A 21 -3.975 11.213 0.062 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.344 12.723 1.556 1.00 0.00 O ATOM 0 H ASP A 21 -5.958 9.098 -0.186 1.00 0.00 H new ATOM 0 HA ASP A 21 -3.973 8.944 0.808 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.374 10.737 2.848 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.658 10.388 2.908 1.00 0.00 H new ATOM 272 N ARG A 22 -5.420 6.910 2.261 1.00 0.00 N ATOM 273 CA ARG A 22 -5.457 5.760 3.159 1.00 0.00 C ATOM 274 C ARG A 22 -5.331 4.470 2.359 1.00 0.00 C ATOM 275 O ARG A 22 -5.798 4.394 1.225 1.00 0.00 O ATOM 276 CB ARG A 22 -6.766 5.745 3.950 1.00 0.00 C ATOM 277 CG ARG A 22 -6.815 6.960 4.876 1.00 0.00 C ATOM 278 CD ARG A 22 -8.186 7.034 5.549 1.00 0.00 C ATOM 279 NE ARG A 22 -8.382 5.884 6.426 1.00 0.00 N ATOM 280 CZ ARG A 22 -9.549 5.655 7.033 1.00 0.00 C ATOM 281 NH1 ARG A 22 -10.564 6.461 6.858 1.00 0.00 N ATOM 282 NH2 ARG A 22 -9.676 4.617 7.816 1.00 0.00 N ATOM 0 H ARG A 22 -5.954 6.793 1.400 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.622 5.837 3.855 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.616 5.760 3.268 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.841 4.827 4.533 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.031 6.887 5.630 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.627 7.871 4.308 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.267 7.956 6.124 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.970 7.060 4.792 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.607 5.238 6.579 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -10.470 7.276 6.252 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.450 6.275 7.328 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.887 3.988 7.960 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.565 4.436 8.283 1.00 0.00 H new ATOM 296 N CYS A 23 -4.704 3.456 2.951 1.00 0.00 N ATOM 297 CA CYS A 23 -4.538 2.178 2.263 1.00 0.00 C ATOM 298 C CYS A 23 -5.219 1.049 3.030 1.00 0.00 C ATOM 299 O CYS A 23 -4.977 0.856 4.222 1.00 0.00 O ATOM 300 CB CYS A 23 -3.054 1.848 2.084 1.00 0.00 C ATOM 301 SG CYS A 23 -2.911 0.212 1.310 1.00 0.00 S ATOM 0 H CYS A 23 -4.308 3.492 3.890 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.006 2.271 1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.571 2.603 1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.546 1.855 3.048 1.00 0.00 H new ATOM 306 N ARG A 24 -6.067 0.301 2.330 1.00 0.00 N ATOM 307 CA ARG A 24 -6.776 -0.817 2.943 1.00 0.00 C ATOM 308 C ARG A 24 -6.603 -2.075 2.100 1.00 0.00 C ATOM 309 O ARG A 24 -6.716 -2.030 0.874 1.00 0.00 O ATOM 310 CB ARG A 24 -8.270 -0.511 3.065 1.00 0.00 C ATOM 311 CG ARG A 24 -8.936 -1.589 3.916 1.00 0.00 C ATOM 312 CD ARG A 24 -10.438 -1.325 3.993 1.00 0.00 C ATOM 313 NE ARG A 24 -11.039 -2.205 4.977 1.00 0.00 N ATOM 314 CZ ARG A 24 -12.347 -2.179 5.244 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.143 -1.349 4.620 1.00 0.00 N ATOM 316 NH2 ARG A 24 -12.837 -2.994 6.139 1.00 0.00 N ATOM 0 H ARG A 24 -6.279 0.448 1.343 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.357 -0.974 3.937 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.417 0.469 3.519 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.728 -0.477 2.077 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.751 -2.573 3.485 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.505 -1.594 4.917 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.621 -0.285 4.262 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.896 -1.488 3.017 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.444 -2.864 5.480 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.766 -0.711 3.919 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.140 -1.340 4.834 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.222 -3.644 6.628 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.835 -2.981 6.349 1.00 0.00 H new ATOM 330 N GLU A 25 -6.343 -3.195 2.760 1.00 0.00 N ATOM 331 CA GLU A 25 -6.177 -4.455 2.048 1.00 0.00 C ATOM 332 C GLU A 25 -7.156 -5.488 2.593 1.00 0.00 C ATOM 333 O GLU A 25 -6.765 -6.401 3.316 1.00 0.00 O ATOM 334 CB GLU A 25 -4.744 -4.960 2.221 1.00 0.00 C ATOM 335 CG GLU A 25 -4.535 -6.220 1.380 1.00 0.00 C ATOM 336 CD GLU A 25 -3.098 -6.707 1.529 1.00 0.00 C ATOM 337 OE1 GLU A 25 -2.364 -6.101 2.293 1.00 0.00 O ATOM 338 OE2 GLU A 25 -2.751 -7.677 0.875 1.00 0.00 O ATOM 0 H GLU A 25 -6.243 -3.258 3.773 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.377 -4.297 0.988 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.037 -4.188 1.918 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -4.549 -5.176 3.271 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.228 -6.999 1.697 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -4.751 -6.009 0.333 1.00 0.00 H new ATOM 345 N ILE A 26 -8.424 -5.326 2.214 1.00 0.00 N ATOM 346 CA ILE A 26 -9.499 -6.226 2.632 1.00 0.00 C ATOM 347 C ILE A 26 -10.851 -5.621 2.261 1.00 0.00 C ATOM 348 O ILE A 26 -11.107 -4.447 2.527 1.00 0.00 O ATOM 349 CB ILE A 26 -9.464 -6.474 4.147 1.00 0.00 C ATOM 350 CG1 ILE A 26 -10.694 -7.291 4.554 1.00 0.00 C ATOM 351 CG2 ILE A 26 -9.469 -5.141 4.893 1.00 0.00 C ATOM 352 CD1 ILE A 26 -10.530 -7.775 5.994 1.00 0.00 C ATOM 0 H ILE A 26 -8.735 -4.567 1.608 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.356 -7.177 2.119 1.00 0.00 H new ATOM 0 HB ILE A 26 -8.557 -7.022 4.401 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -11.594 -6.683 4.464 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.816 -8.142 3.884 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.444 -5.325 5.967 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -8.594 -4.559 4.604 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.373 -4.586 4.641 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -11.405 -8.356 6.284 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -9.639 -8.398 6.069 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.429 -6.916 6.657 1.00 0.00 H new ATOM 364 N ASP A 27 -11.713 -6.426 1.650 1.00 0.00 N ATOM 365 CA ASP A 27 -13.038 -5.957 1.255 1.00 0.00 C ATOM 366 C ASP A 27 -12.946 -4.728 0.353 1.00 0.00 C ATOM 367 O ASP A 27 -13.868 -3.912 0.310 1.00 0.00 O ATOM 368 CB ASP A 27 -13.853 -5.600 2.499 1.00 0.00 C ATOM 369 CG ASP A 27 -14.198 -6.865 3.277 1.00 0.00 C ATOM 370 OD1 ASP A 27 -14.057 -7.940 2.716 1.00 0.00 O ATOM 371 OD2 ASP A 27 -14.600 -6.742 4.422 1.00 0.00 O ATOM 0 H ASP A 27 -11.521 -7.401 1.418 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.525 -6.760 0.702 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.286 -4.917 3.132 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.767 -5.081 2.209 1.00 0.00 H new ATOM 376 N CYS A 28 -11.839 -4.599 -0.372 1.00 0.00 N ATOM 377 CA CYS A 28 -11.665 -3.462 -1.269 1.00 0.00 C ATOM 378 C CYS A 28 -12.737 -3.458 -2.351 1.00 0.00 C ATOM 379 O CYS A 28 -13.366 -2.430 -2.612 1.00 0.00 O ATOM 380 CB CYS A 28 -10.283 -3.502 -1.920 1.00 0.00 C ATOM 381 SG CYS A 28 -10.124 -2.095 -3.048 1.00 0.00 S ATOM 0 H CYS A 28 -11.060 -5.257 -0.357 1.00 0.00 H new ATOM 0 HA CYS A 28 -11.757 -2.551 -0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.506 -3.463 -1.157 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -10.149 -4.437 -2.463 1.00 0.00 H new ATOM 386 N ASP A 29 -12.940 -4.610 -2.978 1.00 0.00 N ATOM 387 CA ASP A 29 -13.937 -4.727 -4.034 1.00 0.00 C ATOM 388 C ASP A 29 -14.922 -5.850 -3.722 1.00 0.00 C ATOM 389 O ASP A 29 -16.011 -5.546 -3.265 1.00 0.00 O ATOM 390 CB ASP A 29 -13.247 -5.008 -5.370 1.00 0.00 C ATOM 391 CG ASP A 29 -12.571 -3.741 -5.884 1.00 0.00 C ATOM 392 OD1 ASP A 29 -12.831 -2.686 -5.327 1.00 0.00 O ATOM 393 OD2 ASP A 29 -11.808 -3.843 -6.830 1.00 0.00 O ATOM 394 OXT ASP A 29 -14.572 -6.997 -3.945 1.00 0.00 O ATOM 0 H ASP A 29 -12.431 -5.471 -2.776 1.00 0.00 H new ATOM 0 HA ASP A 29 -14.486 -3.787 -4.097 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -12.508 -5.800 -5.248 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -13.977 -5.362 -6.098 1.00 0.00 H new TER 399 ASP A 29