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+ -145:sc= 0.166 (180deg=0.00609) USER MOD Single : A 6 GLN : amide:sc= -2.04 K(o=-2,f=-4.3!) USER MOD Single : A 10 ASN : amide:sc= -0.0328 K(o=-0.033,f=-3.1!) USER MOD Single : A 18 SER OG : rot 180:sc= 0.00486 USER MOD Single : A 20 GLN : amide:sc= -3.25! C(o=-3.3!,f=-11!) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.664 -2.605 -3.339 1.00 0.00 N ATOM 2 CA CYS A 1 -9.333 -2.713 -2.782 1.00 0.00 C ATOM 3 C CYS A 1 -8.315 -2.757 -3.907 1.00 0.00 C ATOM 4 O CYS A 1 -8.611 -3.252 -4.996 1.00 0.00 O ATOM 5 CB CYS A 1 -9.235 -3.956 -1.876 1.00 0.00 C ATOM 6 SG CYS A 1 -9.683 -5.566 -2.647 1.00 0.00 S ATOM 0 H1 CYS A 1 -11.253 -2.015 -2.718 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.611 -2.170 -4.282 1.00 0.00 H new ATOM 0 H3 CYS A 1 -11.085 -3.553 -3.418 1.00 0.00 H new ATOM 0 HA CYS A 1 -9.120 -1.840 -2.165 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -8.213 -4.028 -1.504 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.879 -3.800 -1.011 1.00 0.00 H new ATOM 13 N VAL A 2 -7.144 -2.188 -3.669 1.00 0.00 N ATOM 14 CA VAL A 2 -6.074 -2.171 -4.663 1.00 0.00 C ATOM 15 C VAL A 2 -5.125 -3.347 -4.450 1.00 0.00 C ATOM 16 O VAL A 2 -5.322 -4.144 -3.525 1.00 0.00 O ATOM 17 CB VAL A 2 -5.321 -0.806 -4.717 1.00 0.00 C ATOM 18 CG1 VAL A 2 -6.246 0.286 -5.229 1.00 0.00 C ATOM 19 CG2 VAL A 2 -4.767 -0.415 -3.360 1.00 0.00 C ATOM 0 H VAL A 2 -6.906 -1.728 -2.790 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.538 -2.287 -5.643 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.481 -0.923 -5.402 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.708 1.233 -5.262 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.591 0.030 -6.231 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.103 0.379 -4.562 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -4.250 0.541 -3.440 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.585 -0.327 -2.645 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.068 -1.178 -3.019 1.00 0.00 H new ATOM 29 N LEU A 3 -4.124 -3.481 -5.295 1.00 0.00 N ATOM 30 CA LEU A 3 -3.278 -4.663 -5.248 1.00 0.00 C ATOM 31 C LEU A 3 -1.807 -4.329 -4.921 1.00 0.00 C ATOM 32 O LEU A 3 -1.472 -3.172 -4.671 1.00 0.00 O ATOM 33 CB LEU A 3 -3.353 -5.430 -6.574 1.00 0.00 C ATOM 34 CG LEU A 3 -4.756 -5.696 -7.165 1.00 0.00 C ATOM 35 CD1 LEU A 3 -4.639 -6.414 -8.489 1.00 0.00 C ATOM 36 CD2 LEU A 3 -5.631 -6.500 -6.217 1.00 0.00 C ATOM 0 H LEU A 3 -3.876 -2.800 -6.013 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.658 -5.287 -4.440 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.775 -4.878 -7.315 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.859 -6.391 -6.435 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.233 -4.728 -7.316 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.635 -6.595 -8.894 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.070 -5.800 -9.187 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.128 -7.366 -8.343 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.607 -6.663 -6.673 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.160 -7.462 -6.014 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.754 -5.952 -5.283 1.00 0.00 H new ATOM 48 N ILE A 4 -0.945 -5.353 -4.940 1.00 0.00 N ATOM 49 CA ILE A 4 0.502 -5.215 -4.655 1.00 0.00 C ATOM 50 C ILE A 4 1.149 -4.187 -5.601 1.00 0.00 C ATOM 51 O ILE A 4 0.865 -4.165 -6.797 1.00 0.00 O ATOM 52 CB ILE A 4 1.259 -6.582 -4.840 1.00 0.00 C ATOM 53 CG1 ILE A 4 0.661 -7.675 -3.954 1.00 0.00 C ATOM 54 CG2 ILE A 4 2.753 -6.433 -4.548 1.00 0.00 C ATOM 55 CD1 ILE A 4 1.289 -9.047 -4.133 1.00 0.00 C ATOM 0 H ILE A 4 -1.227 -6.310 -5.154 1.00 0.00 H new ATOM 0 HA ILE A 4 0.587 -4.885 -3.619 1.00 0.00 H new ATOM 0 HB ILE A 4 1.136 -6.877 -5.882 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.764 -7.376 -2.911 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -0.407 -7.749 -4.161 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.248 -7.394 -4.685 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.186 -5.702 -5.231 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.891 -6.096 -3.520 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.803 -9.759 -3.466 1.00 0.00 H new ATOM 0 HD12 ILE A 4 1.163 -9.373 -5.165 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.352 -8.994 -3.896 1.00 0.00 H new ATOM 67 N GLY A 5 1.980 -3.329 -5.055 1.00 0.00 N ATOM 68 CA GLY A 5 2.692 -2.354 -5.854 1.00 0.00 C ATOM 69 C GLY A 5 1.876 -1.116 -6.124 1.00 0.00 C ATOM 70 O GLY A 5 2.367 -0.146 -6.713 1.00 0.00 O ATOM 0 H GLY A 5 2.181 -3.285 -4.056 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.612 -2.073 -5.342 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.980 -2.808 -6.802 1.00 0.00 H new ATOM 74 N GLN A 6 0.632 -1.145 -5.738 1.00 0.00 N ATOM 75 CA GLN A 6 -0.224 -0.010 -5.906 1.00 0.00 C ATOM 76 C GLN A 6 -0.211 0.811 -4.640 1.00 0.00 C ATOM 77 O GLN A 6 0.003 0.282 -3.538 1.00 0.00 O ATOM 78 CB GLN A 6 -1.619 -0.451 -6.295 1.00 0.00 C ATOM 79 CG GLN A 6 -1.640 -1.189 -7.632 1.00 0.00 C ATOM 80 CD GLN A 6 -2.981 -1.778 -7.977 1.00 0.00 C ATOM 81 OE1 GLN A 6 -4.015 -1.276 -7.571 1.00 0.00 O ATOM 82 NE2 GLN A 6 -2.976 -2.842 -8.732 1.00 0.00 N ATOM 0 H GLN A 6 0.187 -1.952 -5.301 1.00 0.00 H new ATOM 0 HA GLN A 6 0.142 0.618 -6.719 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.023 -1.100 -5.518 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.271 0.421 -6.353 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.342 -0.500 -8.422 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.898 -1.987 -7.608 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.091 -3.235 -9.054 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.857 -3.281 -9.001 1.00 0.00 H new ATOM 91 N ARG A 7 -0.412 2.086 -4.810 1.00 0.00 N ATOM 92 CA ARG A 7 -0.288 3.041 -3.744 1.00 0.00 C ATOM 93 C ARG A 7 -1.610 3.143 -2.997 1.00 0.00 C ATOM 94 O ARG A 7 -2.680 3.333 -3.597 1.00 0.00 O ATOM 95 CB ARG A 7 0.184 4.396 -4.337 1.00 0.00 C ATOM 96 CG ARG A 7 0.716 5.455 -3.350 1.00 0.00 C ATOM 97 CD ARG A 7 -0.357 6.023 -2.446 1.00 0.00 C ATOM 98 NE ARG A 7 -1.469 6.559 -3.226 1.00 0.00 N ATOM 99 CZ ARG A 7 -2.604 7.039 -2.730 1.00 0.00 C ATOM 100 NH1 ARG A 7 -2.822 7.054 -1.418 1.00 0.00 N ATOM 101 NH2 ARG A 7 -3.516 7.513 -3.553 1.00 0.00 N ATOM 0 H ARG A 7 -0.671 2.499 -5.706 1.00 0.00 H new ATOM 0 HA ARG A 7 0.460 2.725 -3.017 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.968 4.190 -5.065 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.651 4.834 -4.883 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.499 5.009 -2.737 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.175 6.268 -3.913 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.721 5.245 -1.774 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.067 6.810 -1.822 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.365 6.565 -4.241 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.113 6.694 -0.779 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.698 7.426 -1.051 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.347 7.509 -4.559 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.392 7.884 -3.185 1.00 0.00 H new ATOM 115 N CYS A 8 -1.518 3.032 -1.708 1.00 0.00 N ATOM 116 CA CYS A 8 -2.639 3.011 -0.825 1.00 0.00 C ATOM 117 C CYS A 8 -2.451 4.045 0.294 1.00 0.00 C ATOM 118 O CYS A 8 -1.415 4.730 0.371 1.00 0.00 O ATOM 119 CB CYS A 8 -2.721 1.612 -0.218 1.00 0.00 C ATOM 120 SG CYS A 8 -1.163 1.103 0.577 1.00 0.00 S ATOM 0 H CYS A 8 -0.623 2.950 -1.225 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.552 3.255 -1.368 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.526 1.585 0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.978 0.896 -0.998 1.00 0.00 H new ATOM 125 N ASP A 9 -3.457 4.187 1.118 1.00 0.00 N ATOM 126 CA ASP A 9 -3.416 5.030 2.301 1.00 0.00 C ATOM 127 C ASP A 9 -4.394 4.437 3.270 1.00 0.00 C ATOM 128 O ASP A 9 -5.562 4.278 2.958 1.00 0.00 O ATOM 129 CB ASP A 9 -3.805 6.488 1.988 1.00 0.00 C ATOM 130 CG ASP A 9 -3.657 7.423 3.188 1.00 0.00 C ATOM 131 OD1 ASP A 9 -2.515 7.856 3.519 1.00 0.00 O ATOM 132 OD2 ASP A 9 -4.659 7.758 3.814 1.00 0.00 O ATOM 0 H ASP A 9 -4.350 3.712 0.989 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.403 5.062 2.703 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.184 6.855 1.171 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.838 6.515 1.640 1.00 0.00 H new ATOM 137 N ASN A 10 -3.922 4.079 4.420 1.00 0.00 N ATOM 138 CA ASN A 10 -4.740 3.388 5.414 1.00 0.00 C ATOM 139 C ASN A 10 -5.748 4.324 6.033 1.00 0.00 C ATOM 140 O ASN A 10 -6.824 3.900 6.463 1.00 0.00 O ATOM 141 CB ASN A 10 -3.867 2.764 6.515 1.00 0.00 C ATOM 142 CG ASN A 10 -2.879 1.747 5.982 1.00 0.00 C ATOM 143 OD1 ASN A 10 -1.755 2.093 5.619 1.00 0.00 O ATOM 144 ND2 ASN A 10 -3.271 0.498 5.940 1.00 0.00 N ATOM 0 H ASN A 10 -2.960 4.249 4.715 1.00 0.00 H new ATOM 0 HA ASN A 10 -5.273 2.590 4.896 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.323 3.555 7.031 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -4.510 2.285 7.253 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.637 -0.224 5.598 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -4.210 0.248 6.249 1.00 0.00 H new ATOM 151 N ASP A 11 -5.419 5.594 6.033 1.00 0.00 N ATOM 152 CA ASP A 11 -6.251 6.610 6.654 1.00 0.00 C ATOM 153 C ASP A 11 -7.438 6.988 5.771 1.00 0.00 C ATOM 154 O ASP A 11 -8.592 6.898 6.189 1.00 0.00 O ATOM 155 CB ASP A 11 -5.436 7.886 6.974 1.00 0.00 C ATOM 156 CG ASP A 11 -4.332 7.700 7.997 1.00 0.00 C ATOM 157 OD1 ASP A 11 -4.604 7.807 9.209 1.00 0.00 O ATOM 158 OD2 ASP A 11 -3.148 7.476 7.599 1.00 0.00 O ATOM 0 H ASP A 11 -4.568 5.957 5.604 1.00 0.00 H new ATOM 0 HA ASP A 11 -6.625 6.177 7.582 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.995 8.259 6.050 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.119 8.655 7.334 1.00 0.00 H new ATOM 163 N ARG A 12 -7.154 7.414 4.563 1.00 0.00 N ATOM 164 CA ARG A 12 -8.176 7.926 3.654 1.00 0.00 C ATOM 165 C ARG A 12 -8.525 6.988 2.520 1.00 0.00 C ATOM 166 O ARG A 12 -9.498 7.224 1.790 1.00 0.00 O ATOM 167 CB ARG A 12 -7.744 9.278 3.098 1.00 0.00 C ATOM 168 CG ARG A 12 -7.719 10.387 4.131 1.00 0.00 C ATOM 169 CD ARG A 12 -9.119 10.731 4.584 1.00 0.00 C ATOM 170 NE ARG A 12 -9.924 11.231 3.469 1.00 0.00 N ATOM 171 CZ ARG A 12 -11.246 11.113 3.353 1.00 0.00 C ATOM 172 NH1 ARG A 12 -11.944 10.463 4.277 1.00 0.00 N ATOM 173 NH2 ARG A 12 -11.865 11.630 2.295 1.00 0.00 N ATOM 0 H ARG A 12 -6.211 7.419 4.174 1.00 0.00 H new ATOM 0 HA ARG A 12 -9.084 8.027 4.248 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.750 9.179 2.661 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.420 9.561 2.291 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.120 10.078 4.988 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.241 11.271 3.710 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -9.593 9.848 5.012 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.075 11.483 5.372 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.431 11.711 2.716 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -11.468 10.051 5.080 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -12.956 10.375 4.184 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -11.328 12.115 1.576 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -12.877 11.542 2.203 1.00 0.00 H new ATOM 187 N GLY A 13 -7.766 5.948 2.365 1.00 0.00 N ATOM 188 CA GLY A 13 -7.993 5.035 1.279 1.00 0.00 C ATOM 189 C GLY A 13 -7.193 5.444 0.057 1.00 0.00 C ATOM 190 O GLY A 13 -6.698 6.576 -0.005 1.00 0.00 O ATOM 0 H GLY A 13 -6.984 5.707 2.974 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.713 4.026 1.582 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.055 5.011 1.033 1.00 0.00 H new ATOM 194 N PRO A 14 -7.044 4.575 -0.940 1.00 0.00 N ATOM 195 CA PRO A 14 -7.621 3.230 -0.929 1.00 0.00 C ATOM 196 C PRO A 14 -6.761 2.247 -0.125 1.00 0.00 C ATOM 197 O PRO A 14 -5.649 2.576 0.299 1.00 0.00 O ATOM 198 CB PRO A 14 -7.608 2.850 -2.411 1.00 0.00 C ATOM 199 CG PRO A 14 -6.418 3.556 -2.965 1.00 0.00 C ATOM 200 CD PRO A 14 -6.284 4.836 -2.180 1.00 0.00 C ATOM 0 HA PRO A 14 -8.607 3.200 -0.466 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.527 1.771 -2.544 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.525 3.165 -2.910 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.522 2.944 -2.867 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.548 3.763 -4.027 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.240 5.067 -1.967 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.693 5.685 -2.728 1.00 0.00 H new ATOM 208 N ARG A 15 -7.287 1.077 0.094 1.00 0.00 N ATOM 209 CA ARG A 15 -6.586 0.031 0.801 1.00 0.00 C ATOM 210 C ARG A 15 -6.506 -1.190 -0.089 1.00 0.00 C ATOM 211 O ARG A 15 -7.345 -1.379 -0.973 1.00 0.00 O ATOM 212 CB ARG A 15 -7.271 -0.288 2.141 1.00 0.00 C ATOM 213 CG ARG A 15 -7.137 0.831 3.172 1.00 0.00 C ATOM 214 CD ARG A 15 -7.761 0.465 4.515 1.00 0.00 C ATOM 215 NE ARG A 15 -9.224 0.337 4.455 1.00 0.00 N ATOM 216 CZ ARG A 15 -10.028 0.227 5.528 1.00 0.00 C ATOM 217 NH1 ARG A 15 -9.509 0.151 6.748 1.00 0.00 N ATOM 218 NH2 ARG A 15 -11.350 0.189 5.375 1.00 0.00 N ATOM 0 H ARG A 15 -8.223 0.814 -0.214 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.576 0.365 1.039 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -8.328 -0.483 1.963 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.843 -1.203 2.551 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.082 1.063 3.316 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.612 1.734 2.788 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.334 -0.475 4.863 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.499 1.226 5.250 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.661 0.331 3.533 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -8.497 0.176 6.874 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -10.122 0.068 7.559 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -11.757 0.243 4.441 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.956 0.106 6.191 1.00 0.00 H new ATOM 232 N CYS A 16 -5.497 -1.979 0.106 1.00 0.00 N ATOM 233 CA CYS A 16 -5.248 -3.139 -0.717 1.00 0.00 C ATOM 234 C CYS A 16 -6.003 -4.320 -0.219 1.00 0.00 C ATOM 235 O CYS A 16 -6.420 -4.361 0.939 1.00 0.00 O ATOM 236 CB CYS A 16 -3.776 -3.454 -0.719 1.00 0.00 C ATOM 237 SG CYS A 16 -2.761 -2.061 -1.211 1.00 0.00 S ATOM 0 H CYS A 16 -4.810 -1.842 0.847 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.582 -2.915 -1.730 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.478 -3.779 0.278 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.590 -4.289 -1.395 1.00 0.00 H new ATOM 242 N CYS A 17 -6.201 -5.270 -1.098 1.00 0.00 N ATOM 243 CA CYS A 17 -6.883 -6.491 -0.759 1.00 0.00 C ATOM 244 C CYS A 17 -5.999 -7.287 0.233 1.00 0.00 C ATOM 245 O CYS A 17 -4.775 -7.110 0.238 1.00 0.00 O ATOM 246 CB CYS A 17 -7.162 -7.282 -2.045 1.00 0.00 C ATOM 247 SG CYS A 17 -7.937 -6.299 -3.399 1.00 0.00 S ATOM 0 H CYS A 17 -5.893 -5.217 -2.069 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.841 -6.291 -0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.224 -7.701 -2.409 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.814 -8.122 -1.805 1.00 0.00 H new ATOM 252 N SER A 18 -6.608 -8.125 1.060 1.00 0.00 N ATOM 253 CA SER A 18 -5.926 -8.825 2.161 1.00 0.00 C ATOM 254 C SER A 18 -4.570 -9.496 1.782 1.00 0.00 C ATOM 255 O SER A 18 -3.566 -9.325 2.498 1.00 0.00 O ATOM 256 CB SER A 18 -6.883 -9.835 2.771 1.00 0.00 C ATOM 257 OG SER A 18 -8.104 -9.195 3.135 1.00 0.00 O ATOM 0 H SER A 18 -7.601 -8.347 0.992 1.00 0.00 H new ATOM 0 HA SER A 18 -5.650 -8.061 2.888 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.081 -10.636 2.059 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.428 -10.294 3.649 1.00 0.00 H new ATOM 0 HG SER A 18 -8.715 -9.854 3.526 1.00 0.00 H new ATOM 263 N GLY A 19 -4.525 -10.198 0.668 1.00 0.00 N ATOM 264 CA GLY A 19 -3.303 -10.874 0.272 1.00 0.00 C ATOM 265 C GLY A 19 -2.491 -10.071 -0.724 1.00 0.00 C ATOM 266 O GLY A 19 -1.658 -10.617 -1.456 1.00 0.00 O ATOM 0 H GLY A 19 -5.309 -10.316 0.027 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.697 -11.069 1.157 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.552 -11.842 -0.164 1.00 0.00 H new ATOM 270 N GLN A 20 -2.716 -8.780 -0.749 1.00 0.00 N ATOM 271 CA GLN A 20 -2.033 -7.899 -1.671 1.00 0.00 C ATOM 272 C GLN A 20 -0.964 -7.077 -0.974 1.00 0.00 C ATOM 273 O GLN A 20 -0.579 -6.021 -1.451 1.00 0.00 O ATOM 274 CB GLN A 20 -3.036 -7.005 -2.401 1.00 0.00 C ATOM 275 CG GLN A 20 -3.971 -7.785 -3.298 1.00 0.00 C ATOM 276 CD GLN A 20 -3.268 -8.483 -4.446 1.00 0.00 C ATOM 277 OE1 GLN A 20 -2.252 -8.015 -4.958 1.00 0.00 O ATOM 278 NE2 GLN A 20 -3.799 -9.591 -4.855 1.00 0.00 N ATOM 0 H GLN A 20 -3.377 -8.308 -0.132 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.526 -8.518 -2.412 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.622 -6.450 -1.668 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.495 -6.271 -2.998 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.499 -8.528 -2.700 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.723 -7.108 -3.702 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.642 -9.949 -4.406 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.374 -10.106 -5.626 1.00 0.00 H new ATOM 287 N GLY A 21 -0.490 -7.570 0.142 1.00 0.00 N ATOM 288 CA GLY A 21 0.563 -6.900 0.841 1.00 0.00 C ATOM 289 C GLY A 21 0.055 -5.952 1.885 1.00 0.00 C ATOM 290 O GLY A 21 -1.154 -5.840 2.115 1.00 0.00 O ATOM 0 H GLY A 21 -0.819 -8.430 0.580 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.209 -7.641 1.313 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.176 -6.351 0.126 1.00 0.00 H new ATOM 294 N ASN A 22 0.972 -5.278 2.514 1.00 0.00 N ATOM 295 CA ASN A 22 0.677 -4.303 3.541 1.00 0.00 C ATOM 296 C ASN A 22 1.210 -2.986 3.056 1.00 0.00 C ATOM 297 O ASN A 22 2.229 -2.966 2.351 1.00 0.00 O ATOM 298 CB ASN A 22 1.378 -4.706 4.862 1.00 0.00 C ATOM 299 CG ASN A 22 1.179 -3.703 6.004 1.00 0.00 C ATOM 300 OD1 ASN A 22 0.168 -3.017 6.086 1.00 0.00 O ATOM 301 ND2 ASN A 22 2.136 -3.619 6.889 1.00 0.00 N ATOM 0 H ASN A 22 1.969 -5.388 2.329 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.394 -4.243 3.732 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.003 -5.680 5.178 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.446 -4.821 4.675 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.051 -2.970 7.672 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.968 -4.202 6.797 1.00 0.00 H new ATOM 308 N CYS A 23 0.506 -1.916 3.358 1.00 0.00 N ATOM 309 CA CYS A 23 0.922 -0.581 2.990 1.00 0.00 C ATOM 310 C CYS A 23 2.230 -0.222 3.676 1.00 0.00 C ATOM 311 O CYS A 23 2.272 0.053 4.886 1.00 0.00 O ATOM 312 CB CYS A 23 -0.158 0.458 3.331 1.00 0.00 C ATOM 313 SG CYS A 23 -1.704 0.320 2.371 1.00 0.00 S ATOM 0 H CYS A 23 -0.376 -1.949 3.869 1.00 0.00 H new ATOM 0 HA CYS A 23 1.073 -0.568 1.911 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.399 0.373 4.391 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.258 1.454 3.178 1.00 0.00 H new ATOM 318 N VAL A 24 3.285 -0.300 2.925 1.00 0.00 N ATOM 319 CA VAL A 24 4.589 0.043 3.372 1.00 0.00 C ATOM 320 C VAL A 24 5.006 1.320 2.664 1.00 0.00 C ATOM 321 O VAL A 24 4.715 1.506 1.473 1.00 0.00 O ATOM 322 CB VAL A 24 5.624 -1.106 3.118 1.00 0.00 C ATOM 323 CG1 VAL A 24 5.244 -2.351 3.902 1.00 0.00 C ATOM 324 CG2 VAL A 24 5.764 -1.443 1.635 1.00 0.00 C ATOM 0 H VAL A 24 3.256 -0.614 1.955 1.00 0.00 H new ATOM 0 HA VAL A 24 4.569 0.196 4.451 1.00 0.00 H new ATOM 0 HB VAL A 24 6.592 -0.743 3.464 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.975 -3.137 3.712 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.228 -2.120 4.967 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.256 -2.690 3.590 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.492 -2.245 1.511 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.800 -1.765 1.242 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.100 -0.560 1.091 1.00 0.00 H new ATOM 334 N PRO A 25 5.612 2.247 3.387 1.00 0.00 N ATOM 335 CA PRO A 25 6.028 3.509 2.812 1.00 0.00 C ATOM 336 C PRO A 25 7.161 3.337 1.809 1.00 0.00 C ATOM 337 O PRO A 25 8.246 2.814 2.135 1.00 0.00 O ATOM 338 CB PRO A 25 6.502 4.317 4.017 1.00 0.00 C ATOM 339 CG PRO A 25 6.845 3.302 5.048 1.00 0.00 C ATOM 340 CD PRO A 25 5.917 2.156 4.824 1.00 0.00 C ATOM 0 HA PRO A 25 5.221 3.988 2.257 1.00 0.00 H new ATOM 0 HB2 PRO A 25 7.366 4.932 3.765 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.723 4.992 4.371 1.00 0.00 H new ATOM 0 HG2 PRO A 25 7.884 2.986 4.954 1.00 0.00 H new ATOM 0 HG3 PRO A 25 6.726 3.710 6.052 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.384 1.204 5.077 1.00 0.00 H new ATOM 0 HD3 PRO A 25 5.017 2.241 5.433 1.00 0.00 H new ATOM 348 N LEU A 26 6.902 3.753 0.610 1.00 0.00 N ATOM 349 CA LEU A 26 7.863 3.747 -0.435 1.00 0.00 C ATOM 350 C LEU A 26 8.100 5.186 -0.815 1.00 0.00 C ATOM 351 O LEU A 26 7.240 5.805 -1.456 1.00 0.00 O ATOM 352 CB LEU A 26 7.326 2.982 -1.629 1.00 0.00 C ATOM 353 CG LEU A 26 8.247 2.880 -2.840 1.00 0.00 C ATOM 354 CD1 LEU A 26 9.480 2.066 -2.514 1.00 0.00 C ATOM 355 CD2 LEU A 26 7.513 2.291 -4.019 1.00 0.00 C ATOM 0 H LEU A 26 5.991 4.115 0.328 1.00 0.00 H new ATOM 0 HA LEU A 26 8.787 3.266 -0.114 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.077 1.972 -1.303 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.396 3.453 -1.946 1.00 0.00 H new ATOM 0 HG LEU A 26 8.569 3.887 -3.107 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.121 2.008 -3.394 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.025 2.542 -1.699 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.184 1.061 -2.214 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.188 2.227 -4.873 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.155 1.294 -3.764 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.665 2.926 -4.274 1.00 0.00 H new ATOM 367 N PRO A 27 9.239 5.759 -0.413 1.00 0.00 N ATOM 368 CA PRO A 27 9.569 7.185 -0.626 1.00 0.00 C ATOM 369 C PRO A 27 9.862 7.526 -2.095 1.00 0.00 C ATOM 370 O PRO A 27 10.931 8.042 -2.439 1.00 0.00 O ATOM 371 CB PRO A 27 10.818 7.385 0.250 1.00 0.00 C ATOM 372 CG PRO A 27 10.850 6.189 1.135 1.00 0.00 C ATOM 373 CD PRO A 27 10.318 5.085 0.309 1.00 0.00 C ATOM 0 HA PRO A 27 8.736 7.839 -0.367 1.00 0.00 H new ATOM 0 HB2 PRO A 27 11.721 7.454 -0.357 1.00 0.00 H new ATOM 0 HB3 PRO A 27 10.753 8.306 0.830 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.864 5.975 1.473 1.00 0.00 H new ATOM 0 HG3 PRO A 27 10.243 6.342 2.027 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.071 4.677 -0.365 1.00 0.00 H new ATOM 0 HD3 PRO A 27 9.952 4.257 0.916 1.00 0.00 H new ATOM 381 N PHE A 28 8.905 7.216 -2.930 1.00 0.00 N ATOM 382 CA PHE A 28 8.934 7.445 -4.347 1.00 0.00 C ATOM 383 C PHE A 28 7.508 7.715 -4.812 1.00 0.00 C ATOM 384 O PHE A 28 7.185 8.819 -5.258 1.00 0.00 O ATOM 385 CB PHE A 28 9.508 6.231 -5.115 1.00 0.00 C ATOM 386 CG PHE A 28 10.961 5.919 -4.853 1.00 0.00 C ATOM 387 CD1 PHE A 28 11.955 6.534 -5.595 1.00 0.00 C ATOM 388 CD2 PHE A 28 11.330 5.007 -3.875 1.00 0.00 C ATOM 389 CE1 PHE A 28 13.285 6.247 -5.364 1.00 0.00 C ATOM 390 CE2 PHE A 28 12.657 4.719 -3.641 1.00 0.00 C ATOM 391 CZ PHE A 28 13.635 5.338 -4.386 1.00 0.00 C ATOM 0 H PHE A 28 8.039 6.774 -2.621 1.00 0.00 H new ATOM 0 HA PHE A 28 9.583 8.296 -4.553 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.915 5.352 -4.863 1.00 0.00 H new ATOM 0 HB3 PHE A 28 9.380 6.406 -6.183 1.00 0.00 H new ATOM 0 HD1 PHE A 28 11.687 7.245 -6.362 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.567 4.516 -3.289 1.00 0.00 H new ATOM 0 HE1 PHE A 28 14.052 6.734 -5.948 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.929 4.009 -2.874 1.00 0.00 H new ATOM 0 HZ PHE A 28 14.676 5.113 -4.205 1.00 0.00 H new ATOM 401 N LEU A 29 6.646 6.713 -4.662 1.00 0.00 N ATOM 402 CA LEU A 29 5.251 6.831 -5.085 1.00 0.00 C ATOM 403 C LEU A 29 4.319 7.032 -3.892 1.00 0.00 C ATOM 404 O LEU A 29 3.193 7.501 -4.047 1.00 0.00 O ATOM 405 CB LEU A 29 4.781 5.594 -5.896 1.00 0.00 C ATOM 406 CG LEU A 29 5.472 5.288 -7.251 1.00 0.00 C ATOM 407 CD1 LEU A 29 5.525 6.509 -8.149 1.00 0.00 C ATOM 408 CD2 LEU A 29 6.849 4.661 -7.077 1.00 0.00 C ATOM 0 H LEU A 29 6.887 5.811 -4.251 1.00 0.00 H new ATOM 0 HA LEU A 29 5.203 7.709 -5.730 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.898 4.717 -5.259 1.00 0.00 H new ATOM 0 HB3 LEU A 29 3.714 5.709 -6.087 1.00 0.00 H new ATOM 0 HG LEU A 29 4.850 4.544 -7.749 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.017 6.250 -9.087 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.512 6.854 -8.354 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.085 7.302 -7.653 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.287 4.468 -8.056 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.492 5.343 -6.520 1.00 0.00 H new ATOM 0 HD23 LEU A 29 6.755 3.723 -6.530 1.00 0.00 H new ATOM 420 N GLY A 30 4.781 6.688 -2.721 1.00 0.00 N ATOM 421 CA GLY A 30 3.969 6.784 -1.535 1.00 0.00 C ATOM 422 C GLY A 30 3.858 5.434 -0.885 1.00 0.00 C ATOM 423 O GLY A 30 4.637 4.543 -1.205 1.00 0.00 O ATOM 0 H GLY A 30 5.724 6.335 -2.560 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.409 7.498 -0.839 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.977 7.157 -1.791 1.00 0.00 H new ATOM 427 N GLY A 31 2.929 5.270 0.019 1.00 0.00 N ATOM 428 CA GLY A 31 2.749 3.985 0.640 1.00 0.00 C ATOM 429 C GLY A 31 2.122 3.030 -0.317 1.00 0.00 C ATOM 430 O GLY A 31 1.077 3.313 -0.886 1.00 0.00 O ATOM 0 H GLY A 31 2.292 6.000 0.339 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.711 3.597 0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.122 4.087 1.526 1.00 0.00 H new ATOM 434 N VAL A 32 2.756 1.931 -0.504 1.00 0.00 N ATOM 435 CA VAL A 32 2.323 0.923 -1.452 1.00 0.00 C ATOM 436 C VAL A 32 2.241 -0.404 -0.748 1.00 0.00 C ATOM 437 O VAL A 32 2.918 -0.618 0.247 1.00 0.00 O ATOM 438 CB VAL A 32 3.309 0.799 -2.667 1.00 0.00 C ATOM 439 CG1 VAL A 32 3.420 2.110 -3.426 1.00 0.00 C ATOM 440 CG2 VAL A 32 4.692 0.321 -2.230 1.00 0.00 C ATOM 0 H VAL A 32 3.609 1.684 -0.002 1.00 0.00 H new ATOM 0 HA VAL A 32 1.349 1.220 -1.840 1.00 0.00 H new ATOM 0 HB VAL A 32 2.890 0.048 -3.336 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.110 1.990 -4.261 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.439 2.395 -3.805 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.791 2.887 -2.758 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.344 0.249 -3.101 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.114 1.031 -1.519 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.606 -0.658 -1.758 1.00 0.00 H new ATOM 450 N CYS A 33 1.415 -1.269 -1.216 1.00 0.00 N ATOM 451 CA CYS A 33 1.321 -2.565 -0.607 1.00 0.00 C ATOM 452 C CYS A 33 2.335 -3.498 -1.166 1.00 0.00 C ATOM 453 O CYS A 33 2.328 -3.797 -2.359 1.00 0.00 O ATOM 454 CB CYS A 33 -0.050 -3.135 -0.736 1.00 0.00 C ATOM 455 SG CYS A 33 -1.284 -2.158 0.120 1.00 0.00 S ATOM 0 H CYS A 33 0.795 -1.115 -2.011 1.00 0.00 H new ATOM 0 HA CYS A 33 1.528 -2.437 0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.314 -3.203 -1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.056 -4.150 -0.340 1.00 0.00 H new ATOM 460 N ALA A 34 3.222 -3.929 -0.316 1.00 0.00 N ATOM 461 CA ALA A 34 4.264 -4.839 -0.696 1.00 0.00 C ATOM 462 C ALA A 34 4.608 -5.720 0.479 1.00 0.00 C ATOM 463 O ALA A 34 4.131 -5.479 1.606 1.00 0.00 O ATOM 464 CB ALA A 34 5.498 -4.073 -1.169 1.00 0.00 C ATOM 0 H ALA A 34 3.243 -3.657 0.667 1.00 0.00 H new ATOM 0 HA ALA A 34 3.916 -5.459 -1.522 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.278 -4.779 -1.453 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.236 -3.456 -2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.862 -3.436 -0.363 1.00 0.00 H new ATOM 470 N VAL A 35 5.372 -6.748 0.218 1.00 0.00 N ATOM 471 CA VAL A 35 5.867 -7.662 1.220 1.00 0.00 C ATOM 472 C VAL A 35 7.289 -7.988 0.828 1.00 0.00 C ATOM 473 O VAL A 35 8.238 -7.503 1.476 1.00 0.00 O ATOM 474 CB VAL A 35 5.059 -9.003 1.287 1.00 0.00 C ATOM 475 CG1 VAL A 35 5.553 -9.874 2.432 1.00 0.00 C ATOM 476 CG2 VAL A 35 3.563 -8.771 1.409 1.00 0.00 C ATOM 477 OXT VAL A 35 7.467 -8.667 -0.205 1.00 0.00 O ATOM 0 H VAL A 35 5.678 -6.982 -0.727 1.00 0.00 H new ATOM 0 HA VAL A 35 5.778 -7.191 2.199 1.00 0.00 H new ATOM 0 HB VAL A 35 5.231 -9.523 0.345 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.978 -10.800 2.459 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.608 -10.106 2.284 1.00 0.00 H new ATOM 0 HG13 VAL A 35 5.428 -9.341 3.375 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.048 -9.731 1.452 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.355 -8.207 2.318 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.210 -8.208 0.545 1.00 0.00 H new