USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 239 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 CYS N :NH3+ -146:sc= 0.29 (180deg=0.049) USER MOD Single : A 6 GLN : amide:sc= -0.879 K(o=-0.88,f=-1.7) USER MOD Single : A 10 ASN : amide:sc= 0.194 K(o=0.19,f=-1.2) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.113 K(o=-0.11,f=-8.1!) USER MOD Single : A 22 ASN : amide:sc=-0.00268 K(o=-0.0027,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.352 -1.997 -2.871 1.00 0.00 N ATOM 2 CA CYS A 1 -9.011 -2.104 -2.342 1.00 0.00 C ATOM 3 C CYS A 1 -8.042 -2.304 -3.500 1.00 0.00 C ATOM 4 O CYS A 1 -8.452 -2.735 -4.586 1.00 0.00 O ATOM 5 CB CYS A 1 -8.950 -3.279 -1.355 1.00 0.00 C ATOM 6 SG CYS A 1 -9.487 -4.886 -2.041 1.00 0.00 S ATOM 0 H1 CYS A 1 -10.904 -1.336 -2.288 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.312 -1.646 -3.849 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.806 -2.932 -2.857 1.00 0.00 H new ATOM 0 HA CYS A 1 -8.733 -1.195 -1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -7.927 -3.378 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.572 -3.042 -0.492 1.00 0.00 H new ATOM 13 N VAL A 2 -6.781 -1.965 -3.291 1.00 0.00 N ATOM 14 CA VAL A 2 -5.756 -2.103 -4.312 1.00 0.00 C ATOM 15 C VAL A 2 -4.904 -3.338 -4.082 1.00 0.00 C ATOM 16 O VAL A 2 -4.908 -3.926 -2.991 1.00 0.00 O ATOM 17 CB VAL A 2 -4.876 -0.831 -4.467 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.681 0.295 -5.085 1.00 0.00 C ATOM 19 CG2 VAL A 2 -4.305 -0.385 -3.132 1.00 0.00 C ATOM 0 H VAL A 2 -6.439 -1.586 -2.408 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.285 -2.228 -5.257 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.044 -1.083 -5.125 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.051 1.179 -5.187 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.039 -0.011 -6.068 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.532 0.528 -4.445 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.695 0.507 -3.277 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.120 -0.159 -2.445 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.689 -1.182 -2.715 1.00 0.00 H new ATOM 29 N LEU A 3 -4.194 -3.733 -5.112 1.00 0.00 N ATOM 30 CA LEU A 3 -3.448 -4.974 -5.103 1.00 0.00 C ATOM 31 C LEU A 3 -1.939 -4.711 -5.012 1.00 0.00 C ATOM 32 O LEU A 3 -1.518 -3.559 -4.973 1.00 0.00 O ATOM 33 CB LEU A 3 -3.758 -5.776 -6.371 1.00 0.00 C ATOM 34 CG LEU A 3 -5.245 -5.929 -6.756 1.00 0.00 C ATOM 35 CD1 LEU A 3 -5.375 -6.607 -8.099 1.00 0.00 C ATOM 36 CD2 LEU A 3 -6.016 -6.708 -5.709 1.00 0.00 C ATOM 0 H LEU A 3 -4.116 -3.205 -5.981 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.749 -5.546 -4.225 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.239 -5.305 -7.205 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.334 -6.773 -6.254 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.672 -4.928 -6.815 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.430 -6.707 -8.355 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.872 -6.009 -8.859 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.917 -7.595 -8.054 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.059 -6.795 -6.015 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.584 -7.703 -5.605 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.961 -6.187 -4.753 1.00 0.00 H new ATOM 48 N ILE A 4 -1.136 -5.773 -4.995 1.00 0.00 N ATOM 49 CA ILE A 4 0.332 -5.663 -4.900 1.00 0.00 C ATOM 50 C ILE A 4 0.937 -4.778 -5.995 1.00 0.00 C ATOM 51 O ILE A 4 0.546 -4.848 -7.155 1.00 0.00 O ATOM 52 CB ILE A 4 1.040 -7.047 -4.904 1.00 0.00 C ATOM 53 CG1 ILE A 4 0.598 -7.895 -6.117 1.00 0.00 C ATOM 54 CG2 ILE A 4 0.807 -7.779 -3.588 1.00 0.00 C ATOM 55 CD1 ILE A 4 1.290 -9.238 -6.223 1.00 0.00 C ATOM 0 H ILE A 4 -1.475 -6.734 -5.046 1.00 0.00 H new ATOM 0 HA ILE A 4 0.511 -5.186 -3.937 1.00 0.00 H new ATOM 0 HB ILE A 4 2.113 -6.880 -5.001 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.478 -8.057 -6.059 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.787 -7.329 -7.029 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.312 -8.745 -3.614 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.204 -7.184 -2.766 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.262 -7.932 -3.441 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.922 -9.769 -7.101 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.366 -9.087 -6.315 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.081 -9.826 -5.330 1.00 0.00 H new ATOM 67 N GLY A 5 1.839 -3.903 -5.590 1.00 0.00 N ATOM 68 CA GLY A 5 2.533 -3.030 -6.522 1.00 0.00 C ATOM 69 C GLY A 5 1.787 -1.748 -6.793 1.00 0.00 C ATOM 70 O GLY A 5 2.363 -0.767 -7.291 1.00 0.00 O ATOM 0 H GLY A 5 2.110 -3.777 -4.615 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.520 -2.793 -6.124 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.688 -3.560 -7.462 1.00 0.00 H new ATOM 74 N GLN A 6 0.523 -1.747 -6.478 1.00 0.00 N ATOM 75 CA GLN A 6 -0.315 -0.597 -6.659 1.00 0.00 C ATOM 76 C GLN A 6 -0.119 0.354 -5.496 1.00 0.00 C ATOM 77 O GLN A 6 0.349 -0.048 -4.422 1.00 0.00 O ATOM 78 CB GLN A 6 -1.768 -1.034 -6.806 1.00 0.00 C ATOM 79 CG GLN A 6 -2.012 -1.848 -8.072 1.00 0.00 C ATOM 80 CD GLN A 6 -3.419 -2.391 -8.185 1.00 0.00 C ATOM 81 OE1 GLN A 6 -4.374 -1.818 -7.665 1.00 0.00 O ATOM 82 NE2 GLN A 6 -3.565 -3.497 -8.863 1.00 0.00 N ATOM 0 H GLN A 6 0.040 -2.554 -6.084 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.041 -0.069 -7.572 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.055 -1.626 -5.937 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.409 -0.153 -6.816 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.802 -1.224 -8.941 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.308 -2.680 -8.100 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.753 -3.949 -9.283 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.491 -3.909 -8.973 1.00 0.00 H new ATOM 91 N ARG A 7 -0.480 1.588 -5.714 1.00 0.00 N ATOM 92 CA ARG A 7 -0.248 2.654 -4.773 1.00 0.00 C ATOM 93 C ARG A 7 -1.368 2.714 -3.765 1.00 0.00 C ATOM 94 O ARG A 7 -2.544 2.766 -4.131 1.00 0.00 O ATOM 95 CB ARG A 7 -0.168 3.968 -5.536 1.00 0.00 C ATOM 96 CG ARG A 7 -0.035 5.213 -4.678 1.00 0.00 C ATOM 97 CD ARG A 7 -0.175 6.446 -5.541 1.00 0.00 C ATOM 98 NE ARG A 7 -1.461 6.450 -6.255 1.00 0.00 N ATOM 99 CZ ARG A 7 -1.638 6.752 -7.551 1.00 0.00 C ATOM 100 NH1 ARG A 7 -0.620 7.151 -8.301 1.00 0.00 N ATOM 101 NH2 ARG A 7 -2.843 6.655 -8.085 1.00 0.00 N ATOM 0 H ARG A 7 -0.953 1.889 -6.566 1.00 0.00 H new ATOM 0 HA ARG A 7 0.686 2.475 -4.240 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.683 3.923 -6.215 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.062 4.066 -6.152 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.799 5.213 -3.900 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.932 5.218 -4.175 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.097 7.339 -4.920 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.644 6.485 -6.260 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.292 6.201 -5.718 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.312 7.232 -7.895 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.769 7.377 -9.284 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.631 6.352 -7.513 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.985 6.883 -9.069 1.00 0.00 H new ATOM 115 N CYS A 8 -1.012 2.732 -2.524 1.00 0.00 N ATOM 116 CA CYS A 8 -1.975 2.729 -1.470 1.00 0.00 C ATOM 117 C CYS A 8 -1.704 3.863 -0.491 1.00 0.00 C ATOM 118 O CYS A 8 -0.681 4.575 -0.589 1.00 0.00 O ATOM 119 CB CYS A 8 -1.919 1.393 -0.731 1.00 0.00 C ATOM 120 SG CYS A 8 -0.323 1.081 0.096 1.00 0.00 S ATOM 0 H CYS A 8 -0.042 2.749 -2.209 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.965 2.871 -1.903 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.715 1.365 0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.115 0.588 -1.439 1.00 0.00 H new ATOM 125 N ASP A 9 -2.620 4.042 0.426 1.00 0.00 N ATOM 126 CA ASP A 9 -2.501 5.001 1.495 1.00 0.00 C ATOM 127 C ASP A 9 -3.207 4.413 2.692 1.00 0.00 C ATOM 128 O ASP A 9 -4.405 4.130 2.639 1.00 0.00 O ATOM 129 CB ASP A 9 -3.155 6.320 1.123 1.00 0.00 C ATOM 130 CG ASP A 9 -2.841 7.405 2.111 1.00 0.00 C ATOM 131 OD1 ASP A 9 -1.833 8.111 1.915 1.00 0.00 O ATOM 132 OD2 ASP A 9 -3.591 7.591 3.098 1.00 0.00 O ATOM 0 H ASP A 9 -3.491 3.512 0.451 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.450 5.201 1.702 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.818 6.624 0.132 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.235 6.185 1.065 1.00 0.00 H new ATOM 137 N ASN A 10 -2.451 4.214 3.749 1.00 0.00 N ATOM 138 CA ASN A 10 -2.899 3.523 4.967 1.00 0.00 C ATOM 139 C ASN A 10 -4.101 4.175 5.611 1.00 0.00 C ATOM 140 O ASN A 10 -5.017 3.491 6.057 1.00 0.00 O ATOM 141 CB ASN A 10 -1.760 3.440 6.004 1.00 0.00 C ATOM 142 CG ASN A 10 -0.571 2.628 5.534 1.00 0.00 C ATOM 143 OD1 ASN A 10 0.334 3.149 4.889 1.00 0.00 O ATOM 144 ND2 ASN A 10 -0.533 1.369 5.881 1.00 0.00 N ATOM 0 H ASN A 10 -1.483 4.531 3.800 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.192 2.523 4.648 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.427 4.449 6.247 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.148 3.002 6.924 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.264 0.791 5.616 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.301 0.964 6.417 1.00 0.00 H new ATOM 151 N ASP A 11 -4.103 5.476 5.668 1.00 0.00 N ATOM 152 CA ASP A 11 -5.165 6.188 6.355 1.00 0.00 C ATOM 153 C ASP A 11 -6.316 6.572 5.435 1.00 0.00 C ATOM 154 O ASP A 11 -7.460 6.163 5.651 1.00 0.00 O ATOM 155 CB ASP A 11 -4.615 7.420 7.065 1.00 0.00 C ATOM 156 CG ASP A 11 -5.677 8.205 7.806 1.00 0.00 C ATOM 157 OD1 ASP A 11 -6.036 7.820 8.938 1.00 0.00 O ATOM 158 OD2 ASP A 11 -6.151 9.235 7.279 1.00 0.00 O ATOM 0 H ASP A 11 -3.388 6.072 5.251 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.572 5.499 7.095 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.843 7.111 7.770 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.136 8.070 6.333 1.00 0.00 H new ATOM 163 N ARG A 12 -6.002 7.298 4.385 1.00 0.00 N ATOM 164 CA ARG A 12 -7.022 7.893 3.533 1.00 0.00 C ATOM 165 C ARG A 12 -7.543 6.916 2.507 1.00 0.00 C ATOM 166 O ARG A 12 -8.711 6.964 2.117 1.00 0.00 O ATOM 167 CB ARG A 12 -6.454 9.113 2.825 1.00 0.00 C ATOM 168 CG ARG A 12 -5.874 10.161 3.759 1.00 0.00 C ATOM 169 CD ARG A 12 -5.082 11.187 2.981 1.00 0.00 C ATOM 170 NE ARG A 12 -3.966 10.550 2.260 1.00 0.00 N ATOM 171 CZ ARG A 12 -3.391 11.024 1.148 1.00 0.00 C ATOM 172 NH1 ARG A 12 -3.780 12.176 0.634 1.00 0.00 N ATOM 173 NH2 ARG A 12 -2.414 10.344 0.575 1.00 0.00 N ATOM 0 H ARG A 12 -5.044 7.495 4.095 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.855 8.183 4.173 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.676 8.789 2.133 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.241 9.571 2.227 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.678 10.653 4.306 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.232 9.682 4.498 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.735 11.696 2.272 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.695 11.946 3.661 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.602 9.676 2.639 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.523 12.711 1.084 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.338 12.532 -0.214 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.101 9.462 0.980 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.973 10.701 -0.272 1.00 0.00 H new ATOM 187 N GLY A 13 -6.694 6.023 2.093 1.00 0.00 N ATOM 188 CA GLY A 13 -7.056 5.099 1.067 1.00 0.00 C ATOM 189 C GLY A 13 -6.400 5.484 -0.245 1.00 0.00 C ATOM 190 O GLY A 13 -5.905 6.609 -0.377 1.00 0.00 O ATOM 0 H GLY A 13 -5.745 5.917 2.452 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.752 4.092 1.352 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.139 5.083 0.949 1.00 0.00 H new ATOM 194 N PRO A 14 -6.365 4.599 -1.236 1.00 0.00 N ATOM 195 CA PRO A 14 -6.939 3.260 -1.138 1.00 0.00 C ATOM 196 C PRO A 14 -6.062 2.316 -0.312 1.00 0.00 C ATOM 197 O PRO A 14 -4.860 2.536 -0.150 1.00 0.00 O ATOM 198 CB PRO A 14 -6.999 2.799 -2.591 1.00 0.00 C ATOM 199 CG PRO A 14 -5.890 3.528 -3.267 1.00 0.00 C ATOM 200 CD PRO A 14 -5.749 4.842 -2.554 1.00 0.00 C ATOM 0 HA PRO A 14 -7.907 3.262 -0.637 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.869 1.720 -2.669 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.962 3.037 -3.042 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.963 2.957 -3.216 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.113 3.681 -4.323 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.703 5.134 -2.458 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.256 5.644 -3.090 1.00 0.00 H new ATOM 208 N ARG A 15 -6.667 1.306 0.213 1.00 0.00 N ATOM 209 CA ARG A 15 -5.992 0.336 1.026 1.00 0.00 C ATOM 210 C ARG A 15 -5.862 -0.955 0.266 1.00 0.00 C ATOM 211 O ARG A 15 -6.619 -1.218 -0.662 1.00 0.00 O ATOM 212 CB ARG A 15 -6.747 0.128 2.332 1.00 0.00 C ATOM 213 CG ARG A 15 -6.661 1.309 3.276 1.00 0.00 C ATOM 214 CD ARG A 15 -7.473 1.072 4.523 1.00 0.00 C ATOM 215 NE ARG A 15 -7.318 2.157 5.492 1.00 0.00 N ATOM 216 CZ ARG A 15 -8.276 2.626 6.285 1.00 0.00 C ATOM 217 NH1 ARG A 15 -9.498 2.120 6.221 1.00 0.00 N ATOM 218 NH2 ARG A 15 -7.999 3.602 7.146 1.00 0.00 N ATOM 0 H ARG A 15 -7.663 1.122 0.091 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.993 0.698 1.270 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.795 -0.072 2.108 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.353 -0.756 2.833 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.620 1.487 3.545 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.018 2.207 2.772 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.525 0.971 4.257 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.168 0.131 4.981 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.397 2.590 5.565 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -9.705 1.369 5.562 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -10.232 2.481 6.830 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.055 3.986 7.195 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.730 3.966 7.757 1.00 0.00 H new ATOM 232 N CYS A 16 -4.903 -1.729 0.648 1.00 0.00 N ATOM 233 CA CYS A 16 -4.569 -2.982 0.007 1.00 0.00 C ATOM 234 C CYS A 16 -5.556 -4.055 0.384 1.00 0.00 C ATOM 235 O CYS A 16 -6.053 -4.086 1.519 1.00 0.00 O ATOM 236 CB CYS A 16 -3.191 -3.389 0.471 1.00 0.00 C ATOM 237 SG CYS A 16 -1.961 -2.109 0.180 1.00 0.00 S ATOM 0 H CYS A 16 -4.301 -1.510 1.442 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.597 -2.857 -1.075 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.223 -3.622 1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.891 -4.301 -0.046 1.00 0.00 H new ATOM 242 N CYS A 17 -5.858 -4.929 -0.569 1.00 0.00 N ATOM 243 CA CYS A 17 -6.756 -6.040 -0.318 1.00 0.00 C ATOM 244 C CYS A 17 -6.099 -7.019 0.659 1.00 0.00 C ATOM 245 O CYS A 17 -4.866 -6.999 0.816 1.00 0.00 O ATOM 246 CB CYS A 17 -7.114 -6.738 -1.620 1.00 0.00 C ATOM 247 SG CYS A 17 -7.816 -5.646 -2.894 1.00 0.00 S ATOM 0 H CYS A 17 -5.493 -4.886 -1.520 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.677 -5.663 0.126 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.219 -7.214 -2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.829 -7.533 -1.407 1.00 0.00 H new ATOM 252 N SER A 18 -6.907 -7.872 1.280 1.00 0.00 N ATOM 253 CA SER A 18 -6.476 -8.789 2.332 1.00 0.00 C ATOM 254 C SER A 18 -5.183 -9.554 1.986 1.00 0.00 C ATOM 255 O SER A 18 -4.187 -9.447 2.705 1.00 0.00 O ATOM 256 CB SER A 18 -7.615 -9.766 2.687 1.00 0.00 C ATOM 257 OG SER A 18 -7.243 -10.643 3.743 1.00 0.00 O ATOM 0 H SER A 18 -7.901 -7.948 1.062 1.00 0.00 H new ATOM 0 HA SER A 18 -6.238 -8.177 3.202 1.00 0.00 H new ATOM 0 HB2 SER A 18 -8.502 -9.202 2.977 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.882 -10.349 1.806 1.00 0.00 H new ATOM 0 HG SER A 18 -7.988 -11.247 3.944 1.00 0.00 H new ATOM 263 N GLY A 19 -5.178 -10.257 0.876 1.00 0.00 N ATOM 264 CA GLY A 19 -4.030 -11.068 0.522 1.00 0.00 C ATOM 265 C GLY A 19 -3.077 -10.359 -0.402 1.00 0.00 C ATOM 266 O GLY A 19 -2.349 -10.987 -1.167 1.00 0.00 O ATOM 0 H GLY A 19 -5.947 -10.286 0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.501 -11.357 1.430 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.373 -11.987 0.047 1.00 0.00 H new ATOM 270 N GLN A 20 -3.065 -9.054 -0.324 1.00 0.00 N ATOM 271 CA GLN A 20 -2.223 -8.247 -1.172 1.00 0.00 C ATOM 272 C GLN A 20 -1.117 -7.591 -0.363 1.00 0.00 C ATOM 273 O GLN A 20 -0.645 -6.498 -0.689 1.00 0.00 O ATOM 274 CB GLN A 20 -3.065 -7.217 -1.926 1.00 0.00 C ATOM 275 CG GLN A 20 -4.057 -7.853 -2.893 1.00 0.00 C ATOM 276 CD GLN A 20 -3.395 -8.634 -4.017 1.00 0.00 C ATOM 277 OE1 GLN A 20 -2.294 -8.318 -4.450 1.00 0.00 O ATOM 278 NE2 GLN A 20 -4.065 -9.634 -4.506 1.00 0.00 N ATOM 0 H GLN A 20 -3.638 -8.519 0.329 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.744 -8.890 -1.911 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.609 -6.604 -1.207 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.404 -6.550 -2.479 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.716 -8.520 -2.338 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.683 -7.072 -3.324 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.980 -9.871 -4.122 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.676 -10.182 -5.273 1.00 0.00 H new ATOM 287 N GLY A 21 -0.716 -8.261 0.700 1.00 0.00 N ATOM 288 CA GLY A 21 0.356 -7.764 1.506 1.00 0.00 C ATOM 289 C GLY A 21 -0.098 -6.793 2.537 1.00 0.00 C ATOM 290 O GLY A 21 -1.148 -6.977 3.172 1.00 0.00 O ATOM 0 H GLY A 21 -1.120 -9.143 1.015 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.854 -8.601 1.996 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.095 -7.285 0.864 1.00 0.00 H new ATOM 294 N ASN A 22 0.685 -5.789 2.723 1.00 0.00 N ATOM 295 CA ASN A 22 0.381 -4.712 3.616 1.00 0.00 C ATOM 296 C ASN A 22 0.683 -3.452 2.876 1.00 0.00 C ATOM 297 O ASN A 22 1.457 -3.478 1.900 1.00 0.00 O ATOM 298 CB ASN A 22 1.227 -4.789 4.913 1.00 0.00 C ATOM 299 CG ASN A 22 2.726 -4.511 4.726 1.00 0.00 C ATOM 300 OD1 ASN A 22 3.180 -3.375 4.834 1.00 0.00 O ATOM 301 ND2 ASN A 22 3.498 -5.538 4.479 1.00 0.00 N ATOM 0 H ASN A 22 1.581 -5.686 2.248 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.664 -4.758 3.924 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.827 -4.075 5.633 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.108 -5.781 5.348 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.504 -5.406 4.371 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.094 -6.471 4.394 1.00 0.00 H new ATOM 308 N CYS A 23 0.058 -2.383 3.267 1.00 0.00 N ATOM 309 CA CYS A 23 0.303 -1.115 2.649 1.00 0.00 C ATOM 310 C CYS A 23 1.526 -0.517 3.280 1.00 0.00 C ATOM 311 O CYS A 23 1.480 -0.011 4.419 1.00 0.00 O ATOM 312 CB CYS A 23 -0.906 -0.182 2.806 1.00 0.00 C ATOM 313 SG CYS A 23 -0.701 1.467 2.050 1.00 0.00 S ATOM 0 H CYS A 23 -0.632 -2.364 4.018 1.00 0.00 H new ATOM 0 HA CYS A 23 0.464 -1.250 1.579 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.779 -0.663 2.364 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.115 -0.056 3.868 1.00 0.00 H new ATOM 318 N VAL A 24 2.622 -0.629 2.597 1.00 0.00 N ATOM 319 CA VAL A 24 3.848 -0.100 3.076 1.00 0.00 C ATOM 320 C VAL A 24 4.083 1.261 2.420 1.00 0.00 C ATOM 321 O VAL A 24 4.076 1.376 1.193 1.00 0.00 O ATOM 322 CB VAL A 24 5.042 -1.093 2.852 1.00 0.00 C ATOM 323 CG1 VAL A 24 5.246 -1.450 1.385 1.00 0.00 C ATOM 324 CG2 VAL A 24 6.323 -0.554 3.470 1.00 0.00 C ATOM 0 H VAL A 24 2.686 -1.092 1.690 1.00 0.00 H new ATOM 0 HA VAL A 24 3.788 0.037 4.156 1.00 0.00 H new ATOM 0 HB VAL A 24 4.777 -2.020 3.361 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.085 -2.139 1.292 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.344 -1.922 0.997 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.456 -0.544 0.816 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.135 -1.262 3.300 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.574 0.403 3.011 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.180 -0.416 4.542 1.00 0.00 H new ATOM 334 N PRO A 25 4.191 2.328 3.221 1.00 0.00 N ATOM 335 CA PRO A 25 4.400 3.665 2.699 1.00 0.00 C ATOM 336 C PRO A 25 5.788 3.847 2.089 1.00 0.00 C ATOM 337 O PRO A 25 6.790 3.365 2.617 1.00 0.00 O ATOM 338 CB PRO A 25 4.229 4.589 3.912 1.00 0.00 C ATOM 339 CG PRO A 25 3.686 3.732 5.001 1.00 0.00 C ATOM 340 CD PRO A 25 4.089 2.326 4.684 1.00 0.00 C ATOM 0 HA PRO A 25 3.699 3.880 1.893 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.181 5.034 4.202 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.549 5.410 3.685 1.00 0.00 H new ATOM 0 HG2 PRO A 25 4.082 4.039 5.969 1.00 0.00 H new ATOM 0 HG3 PRO A 25 2.601 3.820 5.058 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.037 2.063 5.153 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.349 1.606 5.035 1.00 0.00 H new ATOM 348 N LEU A 26 5.827 4.547 0.990 1.00 0.00 N ATOM 349 CA LEU A 26 7.048 4.831 0.271 1.00 0.00 C ATOM 350 C LEU A 26 7.260 6.334 0.207 1.00 0.00 C ATOM 351 O LEU A 26 6.308 7.064 -0.064 1.00 0.00 O ATOM 352 CB LEU A 26 7.023 4.226 -1.151 1.00 0.00 C ATOM 353 CG LEU A 26 7.509 2.770 -1.318 1.00 0.00 C ATOM 354 CD1 LEU A 26 6.686 1.795 -0.516 1.00 0.00 C ATOM 355 CD2 LEU A 26 7.507 2.376 -2.780 1.00 0.00 C ATOM 0 H LEU A 26 4.995 4.947 0.556 1.00 0.00 H new ATOM 0 HA LEU A 26 7.878 4.369 0.806 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.000 4.283 -1.522 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.632 4.859 -1.796 1.00 0.00 H new ATOM 0 HG LEU A 26 8.528 2.728 -0.934 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.068 0.785 -0.668 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.747 2.051 0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.647 1.842 -0.841 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.852 1.347 -2.880 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.496 2.460 -3.178 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.172 3.037 -3.336 1.00 0.00 H new ATOM 367 N PRO A 27 8.503 6.806 0.475 1.00 0.00 N ATOM 368 CA PRO A 27 8.859 8.243 0.551 1.00 0.00 C ATOM 369 C PRO A 27 8.196 9.147 -0.506 1.00 0.00 C ATOM 370 O PRO A 27 7.540 10.134 -0.154 1.00 0.00 O ATOM 371 CB PRO A 27 10.371 8.228 0.369 1.00 0.00 C ATOM 372 CG PRO A 27 10.799 6.953 1.005 1.00 0.00 C ATOM 373 CD PRO A 27 9.694 5.957 0.741 1.00 0.00 C ATOM 0 HA PRO A 27 8.506 8.673 1.489 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.646 8.260 -0.685 1.00 0.00 H new ATOM 0 HB3 PRO A 27 10.839 9.089 0.847 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.743 6.607 0.585 1.00 0.00 H new ATOM 0 HG3 PRO A 27 10.956 7.086 2.076 1.00 0.00 H new ATOM 0 HD2 PRO A 27 9.927 5.318 -0.111 1.00 0.00 H new ATOM 0 HD3 PRO A 27 9.534 5.301 1.597 1.00 0.00 H new ATOM 381 N PHE A 28 8.343 8.809 -1.772 1.00 0.00 N ATOM 382 CA PHE A 28 7.782 9.631 -2.842 1.00 0.00 C ATOM 383 C PHE A 28 6.481 9.060 -3.336 1.00 0.00 C ATOM 384 O PHE A 28 5.532 9.786 -3.599 1.00 0.00 O ATOM 385 CB PHE A 28 8.707 9.685 -4.054 1.00 0.00 C ATOM 386 CG PHE A 28 10.096 10.140 -3.804 1.00 0.00 C ATOM 387 CD1 PHE A 28 10.405 11.483 -3.752 1.00 0.00 C ATOM 388 CD2 PHE A 28 11.105 9.217 -3.654 1.00 0.00 C ATOM 389 CE1 PHE A 28 11.702 11.889 -3.549 1.00 0.00 C ATOM 390 CE2 PHE A 28 12.395 9.611 -3.459 1.00 0.00 C ATOM 391 CZ PHE A 28 12.696 10.943 -3.405 1.00 0.00 C ATOM 0 H PHE A 28 8.842 7.978 -2.090 1.00 0.00 H new ATOM 0 HA PHE A 28 7.645 10.624 -2.414 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.748 8.690 -4.497 1.00 0.00 H new ATOM 0 HB3 PHE A 28 8.259 10.346 -4.796 1.00 0.00 H new ATOM 0 HD1 PHE A 28 9.624 12.219 -3.871 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.871 8.163 -3.691 1.00 0.00 H new ATOM 0 HE1 PHE A 28 11.942 12.941 -3.503 1.00 0.00 H new ATOM 0 HE2 PHE A 28 13.176 8.874 -3.348 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.718 11.257 -3.249 1.00 0.00 H new ATOM 401 N LEU A 29 6.439 7.753 -3.460 1.00 0.00 N ATOM 402 CA LEU A 29 5.323 7.100 -4.127 1.00 0.00 C ATOM 403 C LEU A 29 4.065 7.056 -3.260 1.00 0.00 C ATOM 404 O LEU A 29 2.960 6.797 -3.748 1.00 0.00 O ATOM 405 CB LEU A 29 5.719 5.692 -4.609 1.00 0.00 C ATOM 406 CG LEU A 29 7.066 5.569 -5.366 1.00 0.00 C ATOM 407 CD1 LEU A 29 7.218 4.210 -6.011 1.00 0.00 C ATOM 408 CD2 LEU A 29 7.285 6.691 -6.379 1.00 0.00 C ATOM 0 H LEU A 29 7.158 7.119 -3.112 1.00 0.00 H new ATOM 0 HA LEU A 29 5.077 7.705 -5.000 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.755 5.033 -3.742 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.928 5.320 -5.260 1.00 0.00 H new ATOM 0 HG LEU A 29 7.848 5.675 -4.614 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.174 4.160 -6.533 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.182 3.437 -5.243 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.407 4.052 -6.723 1.00 0.00 H new ATOM 0 HD21 LEU A 29 8.245 6.550 -6.876 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.486 6.673 -7.120 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.281 7.652 -5.864 1.00 0.00 H new ATOM 420 N GLY A 30 4.222 7.316 -1.993 1.00 0.00 N ATOM 421 CA GLY A 30 3.107 7.292 -1.098 1.00 0.00 C ATOM 422 C GLY A 30 3.063 5.997 -0.371 1.00 0.00 C ATOM 423 O GLY A 30 3.266 5.945 0.833 1.00 0.00 O ATOM 0 H GLY A 30 5.115 7.547 -1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.184 8.115 -0.387 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.181 7.437 -1.654 1.00 0.00 H new ATOM 427 N GLY A 31 2.855 4.950 -1.102 1.00 0.00 N ATOM 428 CA GLY A 31 2.832 3.644 -0.533 1.00 0.00 C ATOM 429 C GLY A 31 2.443 2.639 -1.549 1.00 0.00 C ATOM 430 O GLY A 31 1.817 2.997 -2.547 1.00 0.00 O ATOM 0 H GLY A 31 2.697 4.977 -2.109 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.815 3.400 -0.130 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.130 3.617 0.300 1.00 0.00 H new ATOM 434 N VAL A 32 2.826 1.411 -1.334 1.00 0.00 N ATOM 435 CA VAL A 32 2.474 0.314 -2.233 1.00 0.00 C ATOM 436 C VAL A 32 2.111 -0.917 -1.428 1.00 0.00 C ATOM 437 O VAL A 32 2.551 -1.089 -0.287 1.00 0.00 O ATOM 438 CB VAL A 32 3.602 -0.071 -3.266 1.00 0.00 C ATOM 439 CG1 VAL A 32 3.943 1.071 -4.210 1.00 0.00 C ATOM 440 CG2 VAL A 32 4.856 -0.607 -2.582 1.00 0.00 C ATOM 0 H VAL A 32 3.392 1.128 -0.534 1.00 0.00 H new ATOM 0 HA VAL A 32 1.626 0.676 -2.815 1.00 0.00 H new ATOM 0 HB VAL A 32 3.187 -0.878 -3.870 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.725 0.752 -4.900 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.055 1.354 -4.774 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.295 1.927 -3.634 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.603 -0.858 -3.336 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.258 0.153 -1.912 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.605 -1.500 -2.009 1.00 0.00 H new ATOM 450 N CYS A 33 1.289 -1.737 -2.005 1.00 0.00 N ATOM 451 CA CYS A 33 0.901 -2.986 -1.398 1.00 0.00 C ATOM 452 C CYS A 33 1.967 -4.021 -1.679 1.00 0.00 C ATOM 453 O CYS A 33 2.325 -4.251 -2.852 1.00 0.00 O ATOM 454 CB CYS A 33 -0.419 -3.426 -1.983 1.00 0.00 C ATOM 455 SG CYS A 33 -1.710 -2.182 -1.809 1.00 0.00 S ATOM 0 H CYS A 33 0.862 -1.564 -2.915 1.00 0.00 H new ATOM 0 HA CYS A 33 0.793 -2.867 -0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.284 -3.657 -3.040 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.739 -4.346 -1.494 1.00 0.00 H new ATOM 460 N ALA A 34 2.493 -4.640 -0.644 1.00 0.00 N ATOM 461 CA ALA A 34 3.561 -5.589 -0.816 1.00 0.00 C ATOM 462 C ALA A 34 3.457 -6.680 0.209 1.00 0.00 C ATOM 463 O ALA A 34 3.203 -6.409 1.389 1.00 0.00 O ATOM 464 CB ALA A 34 4.915 -4.890 -0.715 1.00 0.00 C ATOM 0 H ALA A 34 2.196 -4.501 0.322 1.00 0.00 H new ATOM 0 HA ALA A 34 3.475 -6.034 -1.807 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.713 -5.621 -0.847 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.990 -4.127 -1.490 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.011 -4.422 0.265 1.00 0.00 H new ATOM 470 N VAL A 35 3.633 -7.894 -0.223 1.00 0.00 N ATOM 471 CA VAL A 35 3.594 -9.034 0.648 1.00 0.00 C ATOM 472 C VAL A 35 4.991 -9.647 0.756 1.00 0.00 C ATOM 473 O VAL A 35 5.525 -10.160 -0.248 1.00 0.00 O ATOM 474 CB VAL A 35 2.485 -10.079 0.249 1.00 0.00 C ATOM 475 CG1 VAL A 35 2.624 -10.573 -1.177 1.00 0.00 C ATOM 476 CG2 VAL A 35 2.440 -11.242 1.232 1.00 0.00 C ATOM 477 OXT VAL A 35 5.593 -9.567 1.849 1.00 0.00 O ATOM 0 H VAL A 35 3.810 -8.124 -1.201 1.00 0.00 H new ATOM 0 HA VAL A 35 3.297 -8.695 1.640 1.00 0.00 H new ATOM 0 HB VAL A 35 1.533 -9.550 0.302 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.832 -11.290 -1.393 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.547 -9.730 -1.863 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.594 -11.055 -1.302 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.664 -11.945 0.928 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.405 -11.748 1.241 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.218 -10.866 2.231 1.00 0.00 H new