USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 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 THR N :NH3+ -128:sc= -0.742 (180deg=-3.72!) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.197 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.211 X(o=-0.21,f=-0.33) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -71:sc= 0.627 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0109) USER MOD Single : A 24 ASN : amide:sc= -2.05 K(o=-2,f=-2.8!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.038 X(o=-0.038,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.430 2.946 -2.897 1.00 0.00 N ATOM 2 CA THR A 1 -8.745 1.690 -2.463 1.00 0.00 C ATOM 3 C THR A 1 -7.532 1.977 -1.570 1.00 0.00 C ATOM 4 O THR A 1 -7.461 1.471 -0.452 1.00 0.00 O ATOM 5 CB THR A 1 -8.317 0.881 -3.700 1.00 0.00 C ATOM 6 OG1 THR A 1 -8.847 1.443 -4.890 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.755 -0.568 -3.641 1.00 0.00 C ATOM 0 H1 THR A 1 -10.445 2.880 -2.681 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.020 3.757 -2.392 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.302 3.075 -3.921 1.00 0.00 H new ATOM 0 HA THR A 1 -9.452 1.109 -1.871 1.00 0.00 H new ATOM 0 HB THR A 1 -7.228 0.921 -3.705 1.00 0.00 H new ATOM 0 HG1 THR A 1 -8.558 0.910 -5.660 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.423 -1.085 -4.541 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.315 -1.046 -2.765 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.842 -0.617 -3.574 1.00 0.00 H new ATOM 17 N PRO A 2 -6.557 2.793 -2.039 1.00 0.00 N ATOM 18 CA PRO A 2 -5.356 3.122 -1.258 1.00 0.00 C ATOM 19 C PRO A 2 -5.577 4.254 -0.253 1.00 0.00 C ATOM 20 O PRO A 2 -4.712 5.112 -0.067 1.00 0.00 O ATOM 21 CB PRO A 2 -4.366 3.546 -2.340 1.00 0.00 C ATOM 22 CG PRO A 2 -5.211 4.171 -3.396 1.00 0.00 C ATOM 23 CD PRO A 2 -6.538 3.452 -3.365 1.00 0.00 C ATOM 0 HA PRO A 2 -5.026 2.285 -0.643 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.631 4.251 -1.951 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.813 2.691 -2.729 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.343 5.236 -3.207 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.741 4.076 -4.375 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.371 4.146 -3.478 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.617 2.725 -4.173 1.00 0.00 H new ATOM 31 N TYR A 3 -6.729 4.232 0.410 1.00 0.00 N ATOM 32 CA TYR A 3 -7.055 5.235 1.412 1.00 0.00 C ATOM 33 C TYR A 3 -6.674 4.729 2.801 1.00 0.00 C ATOM 34 O TYR A 3 -5.899 5.375 3.508 1.00 0.00 O ATOM 35 CB TYR A 3 -8.543 5.581 1.364 1.00 0.00 C ATOM 36 CG TYR A 3 -8.853 6.996 1.803 1.00 0.00 C ATOM 37 CD1 TYR A 3 -9.009 7.306 3.148 1.00 0.00 C ATOM 38 CD2 TYR A 3 -8.989 8.021 0.874 1.00 0.00 C ATOM 39 CE1 TYR A 3 -9.292 8.596 3.556 1.00 0.00 C ATOM 40 CE2 TYR A 3 -9.272 9.313 1.273 1.00 0.00 C ATOM 41 CZ TYR A 3 -9.423 9.597 2.615 1.00 0.00 C ATOM 42 OH TYR A 3 -9.706 10.883 3.016 1.00 0.00 O ATOM 0 H TYR A 3 -7.453 3.527 0.269 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.486 6.139 1.196 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.908 5.437 0.347 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -9.090 4.885 2.000 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -8.907 6.526 3.888 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.871 7.804 -0.177 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.410 8.819 4.606 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.375 10.097 0.538 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.764 11.465 2.230 1.00 0.00 H new ATOM 52 N PRO A 4 -7.206 3.554 3.214 1.00 0.00 N ATOM 53 CA PRO A 4 -6.914 2.965 4.509 1.00 0.00 C ATOM 54 C PRO A 4 -5.786 1.927 4.457 1.00 0.00 C ATOM 55 O PRO A 4 -5.573 1.194 5.426 1.00 0.00 O ATOM 56 CB PRO A 4 -8.242 2.294 4.850 1.00 0.00 C ATOM 57 CG PRO A 4 -8.816 1.871 3.530 1.00 0.00 C ATOM 58 CD PRO A 4 -8.134 2.694 2.458 1.00 0.00 C ATOM 0 HA PRO A 4 -6.567 3.700 5.235 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.094 1.438 5.508 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.910 2.982 5.368 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.649 0.807 3.362 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.894 2.032 3.510 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.604 2.062 1.745 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.852 3.284 1.889 1.00 0.00 H new ATOM 66 N VAL A 5 -5.063 1.858 3.331 1.00 0.00 N ATOM 67 CA VAL A 5 -3.973 0.897 3.195 1.00 0.00 C ATOM 68 C VAL A 5 -2.625 1.569 3.433 1.00 0.00 C ATOM 69 O VAL A 5 -2.068 2.209 2.542 1.00 0.00 O ATOM 70 CB VAL A 5 -3.963 0.201 1.812 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.894 -1.309 1.979 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.184 0.593 0.982 1.00 0.00 C ATOM 0 H VAL A 5 -5.214 2.450 2.514 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.142 0.132 3.953 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.075 0.536 1.275 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.888 -1.784 0.998 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.984 -1.574 2.516 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.761 -1.653 2.543 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.146 0.087 0.017 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.092 0.300 1.510 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.187 1.672 0.826 1.00 0.00 H new ATOM 82 N ASN A 6 -2.111 1.412 4.649 1.00 0.00 N ATOM 83 CA ASN A 6 -0.822 1.992 5.026 1.00 0.00 C ATOM 84 C ASN A 6 0.313 1.013 4.740 1.00 0.00 C ATOM 85 O ASN A 6 0.073 -0.172 4.496 1.00 0.00 O ATOM 86 CB ASN A 6 -0.811 2.385 6.508 1.00 0.00 C ATOM 87 CG ASN A 6 -1.239 1.251 7.423 1.00 0.00 C ATOM 88 OD1 ASN A 6 -2.415 1.126 7.763 1.00 0.00 O ATOM 89 ND2 ASN A 6 -0.286 0.415 7.825 1.00 0.00 N ATOM 0 H ASN A 6 -2.568 0.886 5.394 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.672 2.890 4.427 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.192 2.710 6.785 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.475 3.236 6.658 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.518 -0.366 8.439 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.677 0.555 7.520 1.00 0.00 H new ATOM 96 N CYS A 7 1.549 1.511 4.783 1.00 0.00 N ATOM 97 CA CYS A 7 2.721 0.664 4.530 1.00 0.00 C ATOM 98 C CYS A 7 4.034 1.434 4.652 1.00 0.00 C ATOM 99 O CYS A 7 4.051 2.661 4.783 1.00 0.00 O ATOM 100 CB CYS A 7 2.653 0.036 3.128 1.00 0.00 C ATOM 101 SG CYS A 7 2.317 1.224 1.785 1.00 0.00 S ATOM 0 H CYS A 7 1.766 2.486 4.988 1.00 0.00 H new ATOM 0 HA CYS A 7 2.701 -0.114 5.293 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.597 -0.468 2.923 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.876 -0.729 3.123 1.00 0.00 H new ATOM 106 N LYS A 8 5.131 0.683 4.573 1.00 0.00 N ATOM 107 CA LYS A 8 6.478 1.237 4.628 1.00 0.00 C ATOM 108 C LYS A 8 7.201 0.922 3.317 1.00 0.00 C ATOM 109 O LYS A 8 7.800 1.801 2.697 1.00 0.00 O ATOM 110 CB LYS A 8 7.255 0.660 5.817 1.00 0.00 C ATOM 111 CG LYS A 8 6.470 0.659 7.122 1.00 0.00 C ATOM 112 CD LYS A 8 6.516 -0.703 7.803 1.00 0.00 C ATOM 113 CE LYS A 8 7.525 -0.725 8.941 1.00 0.00 C ATOM 114 NZ LYS A 8 6.955 -0.180 10.206 1.00 0.00 N ATOM 0 H LYS A 8 5.108 -0.331 4.469 1.00 0.00 H new ATOM 0 HA LYS A 8 6.416 2.317 4.762 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.553 -0.362 5.583 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.170 1.236 5.955 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.877 1.416 7.793 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.434 0.933 6.924 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.527 -0.952 8.188 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.775 -1.468 7.071 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.862 -1.748 9.107 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.402 -0.143 8.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.676 -0.214 10.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.657 0.805 10.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.133 -0.751 10.491 1.00 0.00 H new ATOM 128 N THR A 9 7.114 -0.345 2.896 1.00 0.00 N ATOM 129 CA THR A 9 7.726 -0.807 1.650 1.00 0.00 C ATOM 130 C THR A 9 6.639 -1.201 0.640 1.00 0.00 C ATOM 131 O THR A 9 5.445 -1.054 0.914 1.00 0.00 O ATOM 132 CB THR A 9 8.666 -1.996 1.913 1.00 0.00 C ATOM 133 OG1 THR A 9 7.934 -3.201 2.079 1.00 0.00 O ATOM 134 CG2 THR A 9 9.543 -1.814 3.138 1.00 0.00 C ATOM 0 H THR A 9 6.619 -1.075 3.409 1.00 0.00 H new ATOM 0 HA THR A 9 8.315 0.009 1.233 1.00 0.00 H new ATOM 0 HB THR A 9 9.307 -2.047 1.033 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.454 -3.177 2.933 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.180 -2.690 3.263 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.165 -0.928 3.012 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.915 -1.693 4.021 1.00 0.00 H new ATOM 142 N ASP A 10 7.056 -1.698 -0.525 1.00 0.00 N ATOM 143 CA ASP A 10 6.113 -2.104 -1.571 1.00 0.00 C ATOM 144 C ASP A 10 5.193 -3.238 -1.101 1.00 0.00 C ATOM 145 O ASP A 10 3.965 -3.108 -1.134 1.00 0.00 O ATOM 146 CB ASP A 10 6.862 -2.529 -2.846 1.00 0.00 C ATOM 147 CG ASP A 10 8.019 -3.473 -2.573 1.00 0.00 C ATOM 148 OD1 ASP A 10 9.095 -2.993 -2.160 1.00 0.00 O ATOM 149 OD2 ASP A 10 7.849 -4.695 -2.773 1.00 0.00 O ATOM 0 H ASP A 10 8.038 -1.829 -0.769 1.00 0.00 H new ATOM 0 HA ASP A 10 5.491 -1.238 -1.795 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.161 -3.011 -3.528 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.238 -1.640 -3.352 1.00 0.00 H new ATOM 154 N ARG A 11 5.790 -4.351 -0.672 1.00 0.00 N ATOM 155 CA ARG A 11 5.029 -5.517 -0.208 1.00 0.00 C ATOM 156 C ARG A 11 4.351 -5.291 1.147 1.00 0.00 C ATOM 157 O ARG A 11 3.653 -6.176 1.647 1.00 0.00 O ATOM 158 CB ARG A 11 5.944 -6.741 -0.121 1.00 0.00 C ATOM 159 CG ARG A 11 7.237 -6.501 0.647 1.00 0.00 C ATOM 160 CD ARG A 11 8.459 -6.687 -0.241 1.00 0.00 C ATOM 161 NE ARG A 11 9.209 -7.895 0.105 1.00 0.00 N ATOM 162 CZ ARG A 11 9.877 -8.059 1.251 1.00 0.00 C ATOM 163 NH1 ARG A 11 9.907 -7.086 2.160 1.00 0.00 N ATOM 164 NH2 ARG A 11 10.518 -9.200 1.486 1.00 0.00 N ATOM 0 H ARG A 11 6.802 -4.472 -0.635 1.00 0.00 H new ATOM 0 HA ARG A 11 4.239 -5.684 -0.941 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.398 -7.556 0.355 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.190 -7.069 -1.131 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.235 -5.491 1.057 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.292 -7.188 1.491 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.145 -6.741 -1.283 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.110 -5.817 -0.149 1.00 0.00 H new ATOM 0 HE ARG A 11 9.223 -8.659 -0.570 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.418 -6.208 1.984 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.419 -7.219 3.032 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.499 -9.948 0.792 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.029 -9.328 2.360 1.00 0.00 H new ATOM 178 N ASP A 12 4.525 -4.108 1.733 1.00 0.00 N ATOM 179 CA ASP A 12 3.897 -3.802 3.016 1.00 0.00 C ATOM 180 C ASP A 12 2.420 -3.529 2.808 1.00 0.00 C ATOM 181 O ASP A 12 1.597 -3.785 3.688 1.00 0.00 O ATOM 182 CB ASP A 12 4.565 -2.604 3.688 1.00 0.00 C ATOM 183 CG ASP A 12 5.542 -3.014 4.774 1.00 0.00 C ATOM 184 OD1 ASP A 12 5.120 -3.707 5.723 1.00 0.00 O ATOM 185 OD2 ASP A 12 6.728 -2.638 4.676 1.00 0.00 O ATOM 0 H ASP A 12 5.090 -3.353 1.344 1.00 0.00 H new ATOM 0 HA ASP A 12 4.019 -4.663 3.673 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.090 -2.016 2.935 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.799 -1.960 4.118 1.00 0.00 H new ATOM 190 N CYS A 13 2.088 -3.032 1.618 1.00 0.00 N ATOM 191 CA CYS A 13 0.710 -2.752 1.269 1.00 0.00 C ATOM 192 C CYS A 13 0.075 -3.966 0.585 1.00 0.00 C ATOM 193 O CYS A 13 -0.898 -3.828 -0.156 1.00 0.00 O ATOM 194 CB CYS A 13 0.637 -1.528 0.357 1.00 0.00 C ATOM 195 SG CYS A 13 -0.577 -0.284 0.886 1.00 0.00 S ATOM 0 H CYS A 13 2.761 -2.817 0.883 1.00 0.00 H new ATOM 0 HA CYS A 13 0.154 -2.541 2.182 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.622 -1.063 0.311 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.391 -1.855 -0.653 1.00 0.00 H new ATOM 200 N VAL A 14 0.630 -5.162 0.844 1.00 0.00 N ATOM 201 CA VAL A 14 0.114 -6.398 0.261 1.00 0.00 C ATOM 202 C VAL A 14 -1.396 -6.535 0.493 1.00 0.00 C ATOM 203 O VAL A 14 -2.100 -7.145 -0.313 1.00 0.00 O ATOM 204 CB VAL A 14 0.855 -7.636 0.817 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.303 -8.053 2.175 1.00 0.00 C ATOM 206 CG2 VAL A 14 0.791 -8.784 -0.179 1.00 0.00 C ATOM 0 H VAL A 14 1.437 -5.292 1.455 1.00 0.00 H new ATOM 0 HA VAL A 14 0.293 -6.346 -0.813 1.00 0.00 H new ATOM 0 HB VAL A 14 1.901 -7.366 0.963 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.847 -8.926 2.536 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.422 -7.233 2.883 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.755 -8.299 2.078 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.317 -9.648 0.227 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.250 -9.047 -0.364 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.260 -8.480 -1.115 1.00 0.00 H new ATOM 216 N MET A 15 -1.889 -5.937 1.587 1.00 0.00 N ATOM 217 CA MET A 15 -3.318 -5.966 1.904 1.00 0.00 C ATOM 218 C MET A 15 -4.134 -5.378 0.747 1.00 0.00 C ATOM 219 O MET A 15 -5.302 -5.722 0.565 1.00 0.00 O ATOM 220 CB MET A 15 -3.597 -5.183 3.192 1.00 0.00 C ATOM 221 CG MET A 15 -4.375 -5.975 4.231 1.00 0.00 C ATOM 222 SD MET A 15 -4.027 -5.438 5.916 1.00 0.00 S ATOM 223 CE MET A 15 -2.590 -6.437 6.302 1.00 0.00 C ATOM 0 H MET A 15 -1.319 -5.430 2.263 1.00 0.00 H new ATOM 0 HA MET A 15 -3.615 -7.004 2.053 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.649 -4.864 3.626 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.154 -4.280 2.944 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.442 -5.874 4.035 1.00 0.00 H new ATOM 0 HG3 MET A 15 -4.131 -7.033 4.133 1.00 0.00 H new ATOM 0 HE1 MET A 15 -2.256 -6.217 7.316 1.00 0.00 H new ATOM 0 HE2 MET A 15 -2.850 -7.493 6.227 1.00 0.00 H new ATOM 0 HE3 MET A 15 -1.789 -6.209 5.599 1.00 0.00 H new ATOM 233 N CYS A 16 -3.502 -4.496 -0.035 1.00 0.00 N ATOM 234 CA CYS A 16 -4.150 -3.867 -1.180 1.00 0.00 C ATOM 235 C CYS A 16 -4.071 -4.774 -2.409 1.00 0.00 C ATOM 236 O CYS A 16 -5.070 -4.971 -3.104 1.00 0.00 O ATOM 237 CB CYS A 16 -3.492 -2.514 -1.482 1.00 0.00 C ATOM 238 SG CYS A 16 -4.560 -1.347 -2.389 1.00 0.00 S ATOM 0 H CYS A 16 -2.536 -4.203 0.110 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.200 -3.705 -0.936 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.186 -2.054 -0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.586 -2.685 -2.063 1.00 0.00 H new ATOM 243 N GLY A 17 -2.885 -5.331 -2.672 1.00 0.00 N ATOM 244 CA GLY A 17 -2.724 -6.212 -3.820 1.00 0.00 C ATOM 245 C GLY A 17 -1.383 -6.928 -3.850 1.00 0.00 C ATOM 246 O GLY A 17 -0.626 -6.898 -2.878 1.00 0.00 O ATOM 0 H GLY A 17 -2.042 -5.189 -2.116 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.523 -6.953 -3.814 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.837 -5.629 -4.734 1.00 0.00 H new ATOM 250 N LEU A 18 -1.092 -7.566 -4.984 1.00 0.00 N ATOM 251 CA LEU A 18 0.158 -8.294 -5.177 1.00 0.00 C ATOM 252 C LEU A 18 1.225 -7.390 -5.788 1.00 0.00 C ATOM 253 O LEU A 18 1.443 -7.387 -7.001 1.00 0.00 O ATOM 254 CB LEU A 18 -0.056 -9.541 -6.048 1.00 0.00 C ATOM 255 CG LEU A 18 -0.940 -9.345 -7.286 1.00 0.00 C ATOM 256 CD1 LEU A 18 -0.359 -10.089 -8.479 1.00 0.00 C ATOM 257 CD2 LEU A 18 -2.364 -9.810 -7.007 1.00 0.00 C ATOM 0 H LEU A 18 -1.715 -7.592 -5.791 1.00 0.00 H new ATOM 0 HA LEU A 18 0.506 -8.622 -4.197 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.918 -9.905 -6.374 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.497 -10.322 -5.429 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.967 -8.282 -7.524 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.999 -9.939 -9.348 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.640 -9.709 -8.694 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.301 -11.153 -8.251 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.976 -9.663 -7.897 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.356 -10.867 -6.743 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.780 -9.233 -6.181 1.00 0.00 H new ATOM 269 N GLY A 19 1.875 -6.617 -4.929 1.00 0.00 N ATOM 270 CA GLY A 19 2.914 -5.696 -5.374 1.00 0.00 C ATOM 271 C GLY A 19 2.396 -4.278 -5.475 1.00 0.00 C ATOM 272 O GLY A 19 2.002 -3.830 -6.553 1.00 0.00 O ATOM 0 H GLY A 19 1.703 -6.608 -3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.752 -5.729 -4.678 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.293 -6.016 -6.345 1.00 0.00 H new ATOM 276 N ILE A 20 2.362 -3.582 -4.340 1.00 0.00 N ATOM 277 CA ILE A 20 1.850 -2.220 -4.286 1.00 0.00 C ATOM 278 C ILE A 20 2.955 -1.201 -4.037 1.00 0.00 C ATOM 279 O ILE A 20 3.944 -1.495 -3.370 1.00 0.00 O ATOM 280 CB ILE A 20 0.795 -2.084 -3.166 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.126 -3.432 -2.887 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.242 -1.030 -3.523 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.410 -4.111 -4.129 1.00 0.00 C ATOM 0 H ILE A 20 2.685 -3.944 -3.443 1.00 0.00 H new ATOM 0 HA ILE A 20 1.400 -2.016 -5.258 1.00 0.00 H new ATOM 0 HB ILE A 20 1.304 -1.762 -2.258 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.846 -4.093 -2.404 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.692 -3.283 -2.183 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.974 -0.953 -2.719 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.250 -0.067 -3.660 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.746 -1.314 -4.447 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.870 -5.060 -3.855 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.154 -3.470 -4.601 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.408 -4.292 -4.826 1.00 0.00 H new ATOM 295 N SER A 21 2.762 0.008 -4.556 1.00 0.00 N ATOM 296 CA SER A 21 3.724 1.083 -4.361 1.00 0.00 C ATOM 297 C SER A 21 3.334 1.879 -3.122 1.00 0.00 C ATOM 298 O SER A 21 2.178 2.283 -2.976 1.00 0.00 O ATOM 299 CB SER A 21 3.781 2.000 -5.585 1.00 0.00 C ATOM 300 OG SER A 21 3.855 1.251 -6.787 1.00 0.00 O ATOM 0 H SER A 21 1.948 0.266 -5.114 1.00 0.00 H new ATOM 0 HA SER A 21 4.716 0.651 -4.225 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.898 2.638 -5.605 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.647 2.657 -5.510 1.00 0.00 H new ATOM 0 HG SER A 21 3.888 1.863 -7.552 1.00 0.00 H new ATOM 306 N CYS A 22 4.287 2.085 -2.220 1.00 0.00 N ATOM 307 CA CYS A 22 4.012 2.817 -0.989 1.00 0.00 C ATOM 308 C CYS A 22 4.405 4.288 -1.111 1.00 0.00 C ATOM 309 O CYS A 22 5.551 4.614 -1.425 1.00 0.00 O ATOM 310 CB CYS A 22 4.739 2.171 0.196 1.00 0.00 C ATOM 311 SG CYS A 22 3.934 2.454 1.808 1.00 0.00 S ATOM 0 H CYS A 22 5.249 1.759 -2.316 1.00 0.00 H new ATOM 0 HA CYS A 22 2.937 2.771 -0.813 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.812 1.097 0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.757 2.557 0.238 1.00 0.00 H new ATOM 316 N LYS A 23 3.445 5.166 -0.821 1.00 0.00 N ATOM 317 CA LYS A 23 3.664 6.608 -0.849 1.00 0.00 C ATOM 318 C LYS A 23 3.974 7.076 0.571 1.00 0.00 C ATOM 319 O LYS A 23 4.507 6.292 1.349 1.00 0.00 O ATOM 320 CB LYS A 23 2.442 7.331 -1.449 1.00 0.00 C ATOM 321 CG LYS A 23 1.106 6.932 -0.837 1.00 0.00 C ATOM 322 CD LYS A 23 0.593 7.992 0.120 1.00 0.00 C ATOM 323 CE LYS A 23 -0.926 8.082 0.100 1.00 0.00 C ATOM 324 NZ LYS A 23 -1.430 8.773 -1.120 1.00 0.00 N ATOM 0 H LYS A 23 2.496 4.896 -0.561 1.00 0.00 H new ATOM 0 HA LYS A 23 4.511 6.852 -1.490 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.576 8.406 -1.327 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.409 7.134 -2.520 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.375 6.772 -1.630 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.215 5.985 -0.308 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.931 7.763 1.131 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.018 8.959 -0.147 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.349 7.079 0.149 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.269 8.616 0.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.457 8.918 -1.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.957 9.694 -1.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.229 8.190 -1.957 1.00 0.00 H new ATOM 338 N ASN A 24 3.665 8.335 0.888 1.00 0.00 N ATOM 339 CA ASN A 24 3.920 8.926 2.217 1.00 0.00 C ATOM 340 C ASN A 24 3.356 8.074 3.363 1.00 0.00 C ATOM 341 O ASN A 24 2.445 8.490 4.080 1.00 0.00 O ATOM 342 CB ASN A 24 3.348 10.352 2.308 1.00 0.00 C ATOM 343 CG ASN A 24 2.043 10.529 1.553 1.00 0.00 C ATOM 344 OD1 ASN A 24 2.039 10.900 0.380 1.00 0.00 O ATOM 345 ND2 ASN A 24 0.928 10.258 2.223 1.00 0.00 N ATOM 0 H ASN A 24 3.228 8.982 0.231 1.00 0.00 H new ATOM 0 HA ASN A 24 5.004 8.960 2.329 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.190 10.605 3.356 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.083 11.056 1.917 1.00 0.00 H new ATOM 0 HD21 ASN A 24 0.022 10.355 1.765 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.978 9.953 3.195 1.00 0.00 H new ATOM 352 N GLY A 25 3.905 6.877 3.511 1.00 0.00 N ATOM 353 CA GLY A 25 3.475 5.950 4.542 1.00 0.00 C ATOM 354 C GLY A 25 2.139 5.302 4.230 1.00 0.00 C ATOM 355 O GLY A 25 1.471 4.795 5.134 1.00 0.00 O ATOM 0 H GLY A 25 4.658 6.524 2.921 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.230 5.174 4.664 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.404 6.478 5.493 1.00 0.00 H new ATOM 359 N TYR A 26 1.733 5.318 2.955 1.00 0.00 N ATOM 360 CA TYR A 26 0.451 4.727 2.568 1.00 0.00 C ATOM 361 C TYR A 26 0.500 4.083 1.184 1.00 0.00 C ATOM 362 O TYR A 26 1.556 4.004 0.561 1.00 0.00 O ATOM 363 CB TYR A 26 -0.652 5.787 2.631 1.00 0.00 C ATOM 364 CG TYR A 26 -0.895 6.300 4.030 1.00 0.00 C ATOM 365 CD1 TYR A 26 -1.590 5.531 4.954 1.00 0.00 C ATOM 366 CD2 TYR A 26 -0.417 7.543 4.433 1.00 0.00 C ATOM 367 CE1 TYR A 26 -1.805 5.984 6.238 1.00 0.00 C ATOM 368 CE2 TYR A 26 -0.629 8.002 5.718 1.00 0.00 C ATOM 369 CZ TYR A 26 -1.323 7.218 6.617 1.00 0.00 C ATOM 370 OH TYR A 26 -1.537 7.673 7.897 1.00 0.00 O ATOM 0 H TYR A 26 2.265 5.727 2.187 1.00 0.00 H new ATOM 0 HA TYR A 26 0.229 3.930 3.278 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.383 6.623 1.985 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.577 5.365 2.238 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -1.968 4.562 4.662 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.127 8.157 3.731 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.349 5.374 6.944 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -0.254 8.969 6.018 1.00 0.00 H new ATOM 0 HH TYR A 26 -1.132 8.559 8.001 1.00 0.00 H new ATOM 380 N CYS A 27 -0.656 3.606 0.722 1.00 0.00 N ATOM 381 CA CYS A 27 -0.762 2.947 -0.576 1.00 0.00 C ATOM 382 C CYS A 27 -0.931 3.953 -1.710 1.00 0.00 C ATOM 383 O CYS A 27 -1.657 4.941 -1.582 1.00 0.00 O ATOM 384 CB CYS A 27 -1.949 1.980 -0.576 1.00 0.00 C ATOM 385 SG CYS A 27 -1.494 0.240 -0.844 1.00 0.00 S ATOM 0 H CYS A 27 -1.537 3.665 1.233 1.00 0.00 H new ATOM 0 HA CYS A 27 0.166 2.400 -0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.472 2.064 0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.651 2.284 -1.353 1.00 0.00 H new ATOM 390 N GLN A 28 -0.265 3.677 -2.829 1.00 0.00 N ATOM 391 CA GLN A 28 -0.347 4.527 -4.011 1.00 0.00 C ATOM 392 C GLN A 28 -1.478 4.056 -4.925 1.00 0.00 C ATOM 393 O GLN A 28 -2.266 4.858 -5.425 1.00 0.00 O ATOM 394 CB GLN A 28 0.979 4.501 -4.773 1.00 0.00 C ATOM 395 CG GLN A 28 1.925 5.630 -4.400 1.00 0.00 C ATOM 396 CD GLN A 28 3.052 5.797 -5.401 1.00 0.00 C ATOM 397 OE1 GLN A 28 2.878 6.415 -6.449 1.00 0.00 O ATOM 398 NE2 GLN A 28 4.218 5.245 -5.082 1.00 0.00 N ATOM 0 H GLN A 28 0.341 2.864 -2.940 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.553 5.548 -3.690 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.475 3.548 -4.587 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.773 4.550 -5.842 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.364 6.562 -4.330 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.345 5.437 -3.413 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.319 4.740 -4.201 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.012 5.326 -5.718 1.00 0.00 H new ATOM 407 N GLY A 29 -1.533 2.738 -5.139 1.00 0.00 N ATOM 408 CA GLY A 29 -2.545 2.141 -5.993 1.00 0.00 C ATOM 409 C GLY A 29 -2.185 0.710 -6.356 1.00 0.00 C ATOM 410 O GLY A 29 -1.285 0.480 -7.165 1.00 0.00 O ATOM 0 H GLY A 29 -0.883 2.068 -4.728 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.509 2.158 -5.485 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.653 2.733 -6.902 1.00 0.00 H new ATOM 414 N CYS A 30 -2.871 -0.251 -5.738 1.00 0.00 N ATOM 415 CA CYS A 30 -2.606 -1.668 -5.981 1.00 0.00 C ATOM 416 C CYS A 30 -3.289 -2.155 -7.273 1.00 0.00 C ATOM 417 O CYS A 30 -3.118 -1.544 -8.330 1.00 0.00 O ATOM 418 CB CYS A 30 -3.046 -2.491 -4.761 1.00 0.00 C ATOM 419 SG CYS A 30 -4.763 -2.186 -4.227 1.00 0.00 S ATOM 0 H CYS A 30 -3.616 -0.073 -5.064 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.534 -1.806 -6.124 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.933 -3.550 -4.992 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.376 -2.273 -3.930 1.00 0.00 H new ATOM 424 N THR A 31 -4.051 -3.253 -7.193 1.00 0.00 N ATOM 425 CA THR A 31 -4.740 -3.806 -8.359 1.00 0.00 C ATOM 426 C THR A 31 -6.198 -4.128 -8.022 1.00 0.00 C ATOM 427 O THR A 31 -6.431 -4.932 -7.094 1.00 0.00 O ATOM 428 CB THR A 31 -4.012 -5.067 -8.867 1.00 0.00 C ATOM 429 OG1 THR A 31 -4.847 -5.826 -9.728 1.00 0.00 O ATOM 430 CG2 THR A 31 -3.539 -5.989 -7.757 1.00 0.00 C ATOM 431 OXT THR A 31 -7.094 -3.565 -8.686 1.00 0.00 O ATOM 0 H THR A 31 -4.204 -3.775 -6.330 1.00 0.00 H new ATOM 0 HA THR A 31 -4.729 -3.057 -9.151 1.00 0.00 H new ATOM 0 HB THR A 31 -3.138 -4.689 -9.397 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.362 -6.619 -10.038 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.037 -6.853 -8.191 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.845 -5.453 -7.110 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.396 -6.323 -7.172 1.00 0.00 H new TER 439 THR A 31