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+ -150:sc= 0.167 (180deg=0.0145) USER MOD Single : A 6 GLN : amide:sc= 0.929 K(o=0.93,f=-7.6!) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -1.46 K(o=-1.5,f=-8.1!) USER MOD Single : A 22 ASN : amide:sc= 0.425 X(o=0.43,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.174 -1.392 -3.171 1.00 0.00 N ATOM 2 CA CYS A 1 -8.887 -1.748 -2.617 1.00 0.00 C ATOM 3 C CYS A 1 -7.887 -1.946 -3.753 1.00 0.00 C ATOM 4 O CYS A 1 -8.278 -2.178 -4.909 1.00 0.00 O ATOM 5 CB CYS A 1 -9.020 -3.020 -1.764 1.00 0.00 C ATOM 6 SG CYS A 1 -9.655 -4.487 -2.651 1.00 0.00 S ATOM 0 H1 CYS A 1 -10.687 -0.788 -2.497 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.037 -0.876 -4.063 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.725 -2.255 -3.352 1.00 0.00 H new ATOM 0 HA CYS A 1 -8.525 -0.947 -1.972 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -8.043 -3.262 -1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.682 -2.808 -0.924 1.00 0.00 H new ATOM 13 N VAL A 2 -6.611 -1.831 -3.443 1.00 0.00 N ATOM 14 CA VAL A 2 -5.564 -1.975 -4.430 1.00 0.00 C ATOM 15 C VAL A 2 -4.794 -3.266 -4.231 1.00 0.00 C ATOM 16 O VAL A 2 -4.868 -3.901 -3.166 1.00 0.00 O ATOM 17 CB VAL A 2 -4.602 -0.760 -4.456 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.323 0.486 -4.932 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.978 -0.520 -3.096 1.00 0.00 C ATOM 0 H VAL A 2 -6.273 -1.635 -2.501 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.057 -2.014 -5.401 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.801 -0.990 -5.159 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.629 1.326 -4.942 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.709 0.321 -5.938 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.151 0.707 -4.258 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.309 0.339 -3.149 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.763 -0.324 -2.365 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.413 -1.402 -2.794 1.00 0.00 H new ATOM 29 N LEU A 3 -4.084 -3.652 -5.253 1.00 0.00 N ATOM 30 CA LEU A 3 -3.362 -4.890 -5.275 1.00 0.00 C ATOM 31 C LEU A 3 -1.859 -4.644 -5.116 1.00 0.00 C ATOM 32 O LEU A 3 -1.428 -3.502 -4.937 1.00 0.00 O ATOM 33 CB LEU A 3 -3.617 -5.625 -6.593 1.00 0.00 C ATOM 34 CG LEU A 3 -5.077 -5.845 -7.016 1.00 0.00 C ATOM 35 CD1 LEU A 3 -5.126 -6.513 -8.377 1.00 0.00 C ATOM 36 CD2 LEU A 3 -5.824 -6.689 -5.998 1.00 0.00 C ATOM 0 H LEU A 3 -3.990 -3.105 -6.109 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.711 -5.501 -4.442 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.117 -5.072 -7.388 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.135 -6.601 -6.532 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.564 -4.871 -7.071 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.165 -6.666 -8.670 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.631 -5.878 -9.112 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.617 -7.476 -8.328 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.854 -6.827 -6.326 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.339 -7.661 -5.905 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.815 -6.186 -5.031 1.00 0.00 H new ATOM 48 N ILE A 4 -1.071 -5.704 -5.217 1.00 0.00 N ATOM 49 CA ILE A 4 0.385 -5.632 -5.064 1.00 0.00 C ATOM 50 C ILE A 4 1.053 -4.667 -6.060 1.00 0.00 C ATOM 51 O ILE A 4 0.810 -4.716 -7.274 1.00 0.00 O ATOM 52 CB ILE A 4 1.053 -7.030 -5.162 1.00 0.00 C ATOM 53 CG1 ILE A 4 0.675 -7.735 -6.482 1.00 0.00 C ATOM 54 CG2 ILE A 4 0.672 -7.880 -3.964 1.00 0.00 C ATOM 55 CD1 ILE A 4 1.350 -9.074 -6.689 1.00 0.00 C ATOM 0 H ILE A 4 -1.419 -6.644 -5.408 1.00 0.00 H new ATOM 0 HA ILE A 4 0.544 -5.235 -4.061 1.00 0.00 H new ATOM 0 HB ILE A 4 2.134 -6.894 -5.159 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.405 -7.878 -6.507 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.929 -7.080 -7.316 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.147 -8.858 -4.046 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.005 -7.390 -3.049 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.411 -8.004 -3.935 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.029 -9.500 -7.640 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.432 -8.939 -6.699 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.076 -9.749 -5.878 1.00 0.00 H new ATOM 67 N GLY A 5 1.871 -3.781 -5.533 1.00 0.00 N ATOM 68 CA GLY A 5 2.608 -2.832 -6.353 1.00 0.00 C ATOM 69 C GLY A 5 1.867 -1.539 -6.551 1.00 0.00 C ATOM 70 O GLY A 5 2.443 -0.532 -6.991 1.00 0.00 O ATOM 0 H GLY A 5 2.046 -3.695 -4.532 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.571 -2.626 -5.886 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.814 -3.281 -7.325 1.00 0.00 H new ATOM 74 N GLN A 6 0.608 -1.549 -6.226 1.00 0.00 N ATOM 75 CA GLN A 6 -0.210 -0.386 -6.366 1.00 0.00 C ATOM 76 C GLN A 6 -0.123 0.424 -5.090 1.00 0.00 C ATOM 77 O GLN A 6 0.253 -0.099 -4.027 1.00 0.00 O ATOM 78 CB GLN A 6 -1.649 -0.779 -6.684 1.00 0.00 C ATOM 79 CG GLN A 6 -1.789 -1.610 -7.956 1.00 0.00 C ATOM 80 CD GLN A 6 -3.229 -1.916 -8.310 1.00 0.00 C ATOM 81 OE1 GLN A 6 -4.093 -1.984 -7.452 1.00 0.00 O ATOM 82 NE2 GLN A 6 -3.499 -2.116 -9.561 1.00 0.00 N ATOM 0 H GLN A 6 0.121 -2.365 -5.856 1.00 0.00 H new ATOM 0 HA GLN A 6 0.146 0.223 -7.197 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.057 -1.343 -5.845 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.250 0.125 -6.783 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.323 -1.077 -8.784 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.244 -2.546 -7.833 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.758 -2.053 -10.259 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.453 -2.336 -9.848 1.00 0.00 H new ATOM 91 N ARG A 7 -0.462 1.675 -5.204 1.00 0.00 N ATOM 92 CA ARG A 7 -0.322 2.625 -4.137 1.00 0.00 C ATOM 93 C ARG A 7 -1.538 2.599 -3.228 1.00 0.00 C ATOM 94 O ARG A 7 -2.682 2.656 -3.696 1.00 0.00 O ATOM 95 CB ARG A 7 -0.135 4.023 -4.732 1.00 0.00 C ATOM 96 CG ARG A 7 0.045 5.111 -3.706 1.00 0.00 C ATOM 97 CD ARG A 7 0.169 6.474 -4.353 1.00 0.00 C ATOM 98 NE ARG A 7 0.365 7.519 -3.347 1.00 0.00 N ATOM 99 CZ ARG A 7 0.872 8.727 -3.577 1.00 0.00 C ATOM 100 NH1 ARG A 7 1.152 9.107 -4.805 1.00 0.00 N ATOM 101 NH2 ARG A 7 1.066 9.565 -2.571 1.00 0.00 N ATOM 0 H ARG A 7 -0.852 2.072 -6.059 1.00 0.00 H new ATOM 0 HA ARG A 7 0.550 2.362 -3.538 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.734 4.012 -5.390 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.001 4.261 -5.350 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.803 5.109 -3.021 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.936 4.908 -3.112 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.007 6.474 -5.050 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.729 6.687 -4.933 1.00 0.00 H new ATOM 0 HE ARG A 7 0.090 7.303 -2.389 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.980 8.474 -5.586 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.541 10.034 -4.976 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.827 9.284 -1.620 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.455 10.491 -2.747 1.00 0.00 H new ATOM 115 N CYS A 8 -1.289 2.528 -1.956 1.00 0.00 N ATOM 116 CA CYS A 8 -2.322 2.483 -0.966 1.00 0.00 C ATOM 117 C CYS A 8 -2.122 3.569 0.070 1.00 0.00 C ATOM 118 O CYS A 8 -1.010 4.085 0.242 1.00 0.00 O ATOM 119 CB CYS A 8 -2.334 1.116 -0.290 1.00 0.00 C ATOM 120 SG CYS A 8 -0.713 0.589 0.350 1.00 0.00 S ATOM 0 H CYS A 8 -0.345 2.499 -1.570 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.279 2.650 -1.459 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.049 1.136 0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.690 0.373 -1.004 1.00 0.00 H new ATOM 125 N ASP A 9 -3.198 3.933 0.718 1.00 0.00 N ATOM 126 CA ASP A 9 -3.194 4.902 1.804 1.00 0.00 C ATOM 127 C ASP A 9 -4.094 4.360 2.871 1.00 0.00 C ATOM 128 O ASP A 9 -5.231 4.007 2.598 1.00 0.00 O ATOM 129 CB ASP A 9 -3.751 6.260 1.355 1.00 0.00 C ATOM 130 CG ASP A 9 -3.565 7.322 2.415 1.00 0.00 C ATOM 131 OD1 ASP A 9 -2.487 7.948 2.473 1.00 0.00 O ATOM 132 OD2 ASP A 9 -4.489 7.574 3.185 1.00 0.00 O ATOM 0 H ASP A 9 -4.124 3.562 0.508 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.171 5.053 2.149 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.253 6.572 0.437 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.811 6.159 1.124 1.00 0.00 H new ATOM 137 N ASN A 10 -3.599 4.263 4.072 1.00 0.00 N ATOM 138 CA ASN A 10 -4.393 3.709 5.153 1.00 0.00 C ATOM 139 C ASN A 10 -5.368 4.703 5.694 1.00 0.00 C ATOM 140 O ASN A 10 -6.461 4.338 6.084 1.00 0.00 O ATOM 141 CB ASN A 10 -3.547 3.124 6.295 1.00 0.00 C ATOM 142 CG ASN A 10 -2.897 1.795 5.952 1.00 0.00 C ATOM 143 OD1 ASN A 10 -3.506 0.745 6.130 1.00 0.00 O ATOM 144 ND2 ASN A 10 -1.659 1.809 5.537 1.00 0.00 N ATOM 0 H ASN A 10 -2.658 4.555 4.335 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.945 2.882 4.706 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.770 3.840 6.564 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -4.179 2.994 7.174 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.173 0.931 5.352 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.178 2.698 5.398 1.00 0.00 H new ATOM 151 N ASP A 11 -5.003 5.962 5.656 1.00 0.00 N ATOM 152 CA ASP A 11 -5.817 7.010 6.256 1.00 0.00 C ATOM 153 C ASP A 11 -7.064 7.281 5.448 1.00 0.00 C ATOM 154 O ASP A 11 -8.177 7.280 5.976 1.00 0.00 O ATOM 155 CB ASP A 11 -5.026 8.314 6.429 1.00 0.00 C ATOM 156 CG ASP A 11 -3.846 8.177 7.349 1.00 0.00 C ATOM 157 OD1 ASP A 11 -4.040 8.071 8.580 1.00 0.00 O ATOM 158 OD2 ASP A 11 -2.681 8.171 6.864 1.00 0.00 O ATOM 0 H ASP A 11 -4.145 6.294 5.216 1.00 0.00 H new ATOM 0 HA ASP A 11 -6.110 6.645 7.240 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.679 8.652 5.453 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.692 9.086 6.816 1.00 0.00 H new ATOM 163 N ARG A 12 -6.897 7.530 4.181 1.00 0.00 N ATOM 164 CA ARG A 12 -8.017 7.867 3.329 1.00 0.00 C ATOM 165 C ARG A 12 -8.391 6.765 2.366 1.00 0.00 C ATOM 166 O ARG A 12 -9.503 6.762 1.819 1.00 0.00 O ATOM 167 CB ARG A 12 -7.779 9.176 2.576 1.00 0.00 C ATOM 168 CG ARG A 12 -7.662 10.431 3.447 1.00 0.00 C ATOM 169 CD ARG A 12 -8.966 10.782 4.175 1.00 0.00 C ATOM 170 NE ARG A 12 -9.308 9.849 5.266 1.00 0.00 N ATOM 171 CZ ARG A 12 -10.500 9.781 5.882 1.00 0.00 C ATOM 172 NH1 ARG A 12 -11.502 10.571 5.506 1.00 0.00 N ATOM 173 NH2 ARG A 12 -10.671 8.928 6.883 1.00 0.00 N ATOM 0 H ARG A 12 -5.994 7.508 3.707 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.865 7.999 4.002 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.865 9.076 1.990 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.596 9.321 1.869 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.871 10.283 4.182 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.364 11.273 2.822 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.884 11.789 4.583 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.782 10.797 3.453 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.581 9.204 5.577 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -11.369 11.236 4.744 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -12.403 10.512 5.980 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.900 8.329 7.180 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.573 8.871 7.356 1.00 0.00 H new ATOM 187 N GLY A 13 -7.505 5.840 2.157 1.00 0.00 N ATOM 188 CA GLY A 13 -7.775 4.794 1.217 1.00 0.00 C ATOM 189 C GLY A 13 -7.275 5.176 -0.159 1.00 0.00 C ATOM 190 O GLY A 13 -6.907 6.339 -0.377 1.00 0.00 O ATOM 0 H GLY A 13 -6.597 5.787 2.619 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.294 3.872 1.542 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.847 4.598 1.180 1.00 0.00 H new ATOM 194 N PRO A 14 -7.222 4.247 -1.108 1.00 0.00 N ATOM 195 CA PRO A 14 -7.602 2.841 -0.898 1.00 0.00 C ATOM 196 C PRO A 14 -6.495 2.050 -0.197 1.00 0.00 C ATOM 197 O PRO A 14 -5.339 2.450 -0.190 1.00 0.00 O ATOM 198 CB PRO A 14 -7.767 2.330 -2.324 1.00 0.00 C ATOM 199 CG PRO A 14 -6.797 3.134 -3.109 1.00 0.00 C ATOM 200 CD PRO A 14 -6.797 4.498 -2.492 1.00 0.00 C ATOM 0 HA PRO A 14 -8.486 2.736 -0.270 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.550 1.264 -2.393 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.786 2.472 -2.683 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.802 2.690 -3.073 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.088 3.180 -4.158 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.809 4.957 -2.532 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -7.482 5.172 -3.007 1.00 0.00 H new ATOM 208 N ARG A 15 -6.858 0.951 0.388 1.00 0.00 N ATOM 209 CA ARG A 15 -5.916 0.093 1.058 1.00 0.00 C ATOM 210 C ARG A 15 -5.751 -1.172 0.258 1.00 0.00 C ATOM 211 O ARG A 15 -6.426 -1.345 -0.757 1.00 0.00 O ATOM 212 CB ARG A 15 -6.377 -0.224 2.475 1.00 0.00 C ATOM 213 CG ARG A 15 -6.385 0.975 3.402 1.00 0.00 C ATOM 214 CD ARG A 15 -6.897 0.596 4.771 1.00 0.00 C ATOM 215 NE ARG A 15 -8.259 0.068 4.695 1.00 0.00 N ATOM 216 CZ ARG A 15 -8.858 -0.656 5.637 1.00 0.00 C ATOM 217 NH1 ARG A 15 -8.223 -0.960 6.764 1.00 0.00 N ATOM 218 NH2 ARG A 15 -10.094 -1.074 5.442 1.00 0.00 N ATOM 0 H ARG A 15 -7.821 0.617 0.417 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.957 0.605 1.133 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.381 -0.646 2.434 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.726 -0.991 2.895 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.377 1.381 3.486 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.011 1.761 2.980 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.238 -0.150 5.215 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.877 1.468 5.425 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.793 0.272 3.850 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.267 -0.638 6.914 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.692 -1.516 7.480 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.580 -0.842 4.576 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.563 -1.630 6.157 1.00 0.00 H new ATOM 232 N CYS A 16 -4.889 -2.038 0.687 1.00 0.00 N ATOM 233 CA CYS A 16 -4.643 -3.283 -0.014 1.00 0.00 C ATOM 234 C CYS A 16 -5.841 -4.207 0.132 1.00 0.00 C ATOM 235 O CYS A 16 -6.535 -4.192 1.173 1.00 0.00 O ATOM 236 CB CYS A 16 -3.420 -3.959 0.588 1.00 0.00 C ATOM 237 SG CYS A 16 -1.950 -2.898 0.641 1.00 0.00 S ATOM 0 H CYS A 16 -4.330 -1.913 1.531 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.476 -3.073 -1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.658 -4.285 1.600 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.190 -4.854 0.010 1.00 0.00 H new ATOM 242 N CYS A 17 -6.132 -4.967 -0.914 1.00 0.00 N ATOM 243 CA CYS A 17 -7.168 -5.981 -0.830 1.00 0.00 C ATOM 244 C CYS A 17 -6.659 -7.059 0.112 1.00 0.00 C ATOM 245 O CYS A 17 -5.461 -7.297 0.154 1.00 0.00 O ATOM 246 CB CYS A 17 -7.444 -6.565 -2.215 1.00 0.00 C ATOM 247 SG CYS A 17 -7.996 -5.343 -3.459 1.00 0.00 S ATOM 0 H CYS A 17 -5.670 -4.901 -1.821 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.102 -5.558 -0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.538 -7.050 -2.578 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.205 -7.340 -2.123 1.00 0.00 H new ATOM 252 N SER A 18 -7.558 -7.655 0.884 1.00 0.00 N ATOM 253 CA SER A 18 -7.234 -8.648 1.910 1.00 0.00 C ATOM 254 C SER A 18 -6.341 -9.776 1.365 1.00 0.00 C ATOM 255 O SER A 18 -6.817 -10.710 0.713 1.00 0.00 O ATOM 256 CB SER A 18 -8.540 -9.220 2.499 1.00 0.00 C ATOM 257 OG SER A 18 -8.299 -10.101 3.588 1.00 0.00 O ATOM 0 H SER A 18 -8.557 -7.460 0.816 1.00 0.00 H new ATOM 0 HA SER A 18 -6.665 -8.151 2.696 1.00 0.00 H new ATOM 0 HB2 SER A 18 -9.176 -8.400 2.832 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.086 -9.751 1.719 1.00 0.00 H new ATOM 0 HG SER A 18 -9.153 -10.438 3.931 1.00 0.00 H new ATOM 263 N GLY A 19 -5.046 -9.663 1.623 1.00 0.00 N ATOM 264 CA GLY A 19 -4.100 -10.660 1.182 1.00 0.00 C ATOM 265 C GLY A 19 -3.077 -10.090 0.219 1.00 0.00 C ATOM 266 O GLY A 19 -2.064 -10.715 -0.064 1.00 0.00 O ATOM 0 H GLY A 19 -4.632 -8.886 2.138 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.588 -11.081 2.047 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.635 -11.478 0.700 1.00 0.00 H new ATOM 270 N GLN A 20 -3.320 -8.884 -0.249 1.00 0.00 N ATOM 271 CA GLN A 20 -2.463 -8.233 -1.233 1.00 0.00 C ATOM 272 C GLN A 20 -1.288 -7.481 -0.648 1.00 0.00 C ATOM 273 O GLN A 20 -0.749 -6.579 -1.275 1.00 0.00 O ATOM 274 CB GLN A 20 -3.268 -7.352 -2.181 1.00 0.00 C ATOM 275 CG GLN A 20 -3.983 -8.135 -3.257 1.00 0.00 C ATOM 276 CD GLN A 20 -3.002 -8.883 -4.144 1.00 0.00 C ATOM 277 OE1 GLN A 20 -2.516 -8.349 -5.143 1.00 0.00 O ATOM 278 NE2 GLN A 20 -2.714 -10.110 -3.809 1.00 0.00 N ATOM 0 H GLN A 20 -4.119 -8.320 0.040 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.022 -9.050 -1.804 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.000 -6.785 -1.606 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.601 -6.629 -2.650 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.672 -8.843 -2.797 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.582 -7.457 -3.865 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.133 -10.523 -2.976 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.070 -10.657 -4.380 1.00 0.00 H new ATOM 287 N GLY A 21 -0.882 -7.849 0.524 1.00 0.00 N ATOM 288 CA GLY A 21 0.294 -7.259 1.076 1.00 0.00 C ATOM 289 C GLY A 21 0.020 -6.195 2.091 1.00 0.00 C ATOM 290 O GLY A 21 -1.133 -5.928 2.453 1.00 0.00 O ATOM 0 H GLY A 21 -1.340 -8.546 1.111 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.898 -8.040 1.537 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.888 -6.832 0.268 1.00 0.00 H new ATOM 294 N ASN A 22 1.075 -5.610 2.544 1.00 0.00 N ATOM 295 CA ASN A 22 1.071 -4.550 3.515 1.00 0.00 C ATOM 296 C ASN A 22 1.564 -3.312 2.817 1.00 0.00 C ATOM 297 O ASN A 22 2.340 -3.416 1.862 1.00 0.00 O ATOM 298 CB ASN A 22 2.038 -4.897 4.664 1.00 0.00 C ATOM 299 CG ASN A 22 1.613 -6.106 5.490 1.00 0.00 C ATOM 300 OD1 ASN A 22 0.906 -5.969 6.497 1.00 0.00 O ATOM 301 ND2 ASN A 22 2.011 -7.293 5.075 1.00 0.00 N ATOM 0 H ASN A 22 2.014 -5.864 2.237 1.00 0.00 H new ATOM 0 HA ASN A 22 0.072 -4.404 3.926 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.028 -5.084 4.248 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.128 -4.033 5.323 1.00 0.00 H new ATOM 0 HD21 ASN A 22 1.737 -8.131 5.588 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.593 -7.373 4.241 1.00 0.00 H new ATOM 308 N CYS A 23 1.115 -2.168 3.250 1.00 0.00 N ATOM 309 CA CYS A 23 1.545 -0.919 2.656 1.00 0.00 C ATOM 310 C CYS A 23 2.952 -0.572 3.079 1.00 0.00 C ATOM 311 O CYS A 23 3.168 -0.055 4.169 1.00 0.00 O ATOM 312 CB CYS A 23 0.602 0.233 3.024 1.00 0.00 C ATOM 313 SG CYS A 23 -1.059 0.118 2.296 1.00 0.00 S ATOM 0 H CYS A 23 0.448 -2.067 4.015 1.00 0.00 H new ATOM 0 HA CYS A 23 1.522 -1.057 1.575 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.506 0.273 4.109 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.058 1.172 2.709 1.00 0.00 H new ATOM 318 N VAL A 24 3.904 -0.875 2.242 1.00 0.00 N ATOM 319 CA VAL A 24 5.262 -0.503 2.500 1.00 0.00 C ATOM 320 C VAL A 24 5.401 0.941 2.049 1.00 0.00 C ATOM 321 O VAL A 24 5.094 1.261 0.897 1.00 0.00 O ATOM 322 CB VAL A 24 6.264 -1.397 1.734 1.00 0.00 C ATOM 323 CG1 VAL A 24 7.710 -1.047 2.092 1.00 0.00 C ATOM 324 CG2 VAL A 24 5.981 -2.870 1.992 1.00 0.00 C ATOM 0 H VAL A 24 3.760 -1.383 1.369 1.00 0.00 H new ATOM 0 HA VAL A 24 5.490 -0.625 3.559 1.00 0.00 H new ATOM 0 HB VAL A 24 6.133 -1.206 0.669 1.00 0.00 H new ATOM 0 HG11 VAL A 24 8.389 -1.694 1.536 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.907 -0.007 1.834 1.00 0.00 H new ATOM 0 HG13 VAL A 24 7.865 -1.191 3.161 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.698 -3.480 1.443 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.071 -3.076 3.059 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.971 -3.110 1.660 1.00 0.00 H new ATOM 334 N PRO A 25 5.801 1.831 2.940 1.00 0.00 N ATOM 335 CA PRO A 25 5.860 3.241 2.657 1.00 0.00 C ATOM 336 C PRO A 25 7.173 3.683 2.008 1.00 0.00 C ATOM 337 O PRO A 25 8.267 3.510 2.564 1.00 0.00 O ATOM 338 CB PRO A 25 5.689 3.873 4.032 1.00 0.00 C ATOM 339 CG PRO A 25 6.252 2.874 4.997 1.00 0.00 C ATOM 340 CD PRO A 25 6.242 1.529 4.305 1.00 0.00 C ATOM 0 HA PRO A 25 5.102 3.537 1.931 1.00 0.00 H new ATOM 0 HB2 PRO A 25 6.218 4.824 4.097 1.00 0.00 H new ATOM 0 HB3 PRO A 25 4.639 4.077 4.244 1.00 0.00 H new ATOM 0 HG2 PRO A 25 7.266 3.149 5.288 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.656 2.842 5.909 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.231 1.070 4.312 1.00 0.00 H new ATOM 0 HD3 PRO A 25 5.564 0.832 4.798 1.00 0.00 H new ATOM 348 N LEU A 26 7.054 4.261 0.850 1.00 0.00 N ATOM 349 CA LEU A 26 8.190 4.772 0.129 1.00 0.00 C ATOM 350 C LEU A 26 8.000 6.275 -0.066 1.00 0.00 C ATOM 351 O LEU A 26 6.860 6.727 -0.161 1.00 0.00 O ATOM 352 CB LEU A 26 8.408 4.053 -1.232 1.00 0.00 C ATOM 353 CG LEU A 26 8.849 2.569 -1.225 1.00 0.00 C ATOM 354 CD1 LEU A 26 10.037 2.334 -0.307 1.00 0.00 C ATOM 355 CD2 LEU A 26 7.706 1.629 -0.913 1.00 0.00 C ATOM 0 H LEU A 26 6.162 4.394 0.373 1.00 0.00 H new ATOM 0 HA LEU A 26 9.090 4.578 0.713 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.476 4.119 -1.794 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.156 4.618 -1.788 1.00 0.00 H new ATOM 0 HG LEU A 26 9.175 2.339 -2.239 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.313 1.280 -0.332 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.880 2.938 -0.641 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.771 2.615 0.712 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.068 0.601 -0.920 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.300 1.864 0.071 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.925 1.744 -1.664 1.00 0.00 H new ATOM 367 N PRO A 27 9.100 7.055 -0.100 1.00 0.00 N ATOM 368 CA PRO A 27 9.084 8.536 -0.194 1.00 0.00 C ATOM 369 C PRO A 27 8.043 9.144 -1.165 1.00 0.00 C ATOM 370 O PRO A 27 7.042 9.730 -0.736 1.00 0.00 O ATOM 371 CB PRO A 27 10.500 8.857 -0.666 1.00 0.00 C ATOM 372 CG PRO A 27 11.336 7.797 -0.053 1.00 0.00 C ATOM 373 CD PRO A 27 10.494 6.551 -0.018 1.00 0.00 C ATOM 0 HA PRO A 27 8.793 8.969 0.763 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.571 8.841 -1.754 1.00 0.00 H new ATOM 0 HB3 PRO A 27 10.813 9.849 -0.341 1.00 0.00 H new ATOM 0 HG2 PRO A 27 12.244 7.635 -0.634 1.00 0.00 H new ATOM 0 HG3 PRO A 27 11.648 8.082 0.952 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.728 5.888 -0.851 1.00 0.00 H new ATOM 0 HD3 PRO A 27 10.660 5.983 0.898 1.00 0.00 H new ATOM 381 N PHE A 28 8.246 8.953 -2.446 1.00 0.00 N ATOM 382 CA PHE A 28 7.408 9.599 -3.455 1.00 0.00 C ATOM 383 C PHE A 28 6.243 8.742 -3.890 1.00 0.00 C ATOM 384 O PHE A 28 5.275 9.231 -4.479 1.00 0.00 O ATOM 385 CB PHE A 28 8.247 10.059 -4.656 1.00 0.00 C ATOM 386 CG PHE A 28 9.197 9.030 -5.211 1.00 0.00 C ATOM 387 CD1 PHE A 28 8.793 8.127 -6.180 1.00 0.00 C ATOM 388 CD2 PHE A 28 10.507 8.973 -4.755 1.00 0.00 C ATOM 389 CE1 PHE A 28 9.674 7.189 -6.677 1.00 0.00 C ATOM 390 CE2 PHE A 28 11.388 8.039 -5.249 1.00 0.00 C ATOM 391 CZ PHE A 28 10.972 7.146 -6.209 1.00 0.00 C ATOM 0 H PHE A 28 8.982 8.357 -2.825 1.00 0.00 H new ATOM 0 HA PHE A 28 6.975 10.481 -2.983 1.00 0.00 H new ATOM 0 HB2 PHE A 28 7.571 10.372 -5.452 1.00 0.00 H new ATOM 0 HB3 PHE A 28 8.821 10.938 -4.362 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.779 8.157 -6.550 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.839 9.672 -4.002 1.00 0.00 H new ATOM 0 HE1 PHE A 28 9.348 6.489 -7.432 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.404 8.007 -4.884 1.00 0.00 H new ATOM 0 HZ PHE A 28 11.661 6.411 -6.597 1.00 0.00 H new ATOM 401 N LEU A 29 6.338 7.480 -3.610 1.00 0.00 N ATOM 402 CA LEU A 29 5.279 6.541 -3.957 1.00 0.00 C ATOM 403 C LEU A 29 4.214 6.475 -2.871 1.00 0.00 C ATOM 404 O LEU A 29 3.144 5.925 -3.081 1.00 0.00 O ATOM 405 CB LEU A 29 5.848 5.144 -4.225 1.00 0.00 C ATOM 406 CG LEU A 29 6.769 5.003 -5.441 1.00 0.00 C ATOM 407 CD1 LEU A 29 7.369 3.613 -5.483 1.00 0.00 C ATOM 408 CD2 LEU A 29 6.008 5.283 -6.732 1.00 0.00 C ATOM 0 H LEU A 29 7.138 7.059 -3.139 1.00 0.00 H new ATOM 0 HA LEU A 29 4.810 6.907 -4.871 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.399 4.825 -3.341 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.014 4.453 -4.347 1.00 0.00 H new ATOM 0 HG LEU A 29 7.572 5.735 -5.349 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.022 3.525 -6.351 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.947 3.439 -4.575 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.571 2.874 -5.552 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.682 5.177 -7.582 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.186 4.575 -6.831 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.612 6.298 -6.708 1.00 0.00 H new ATOM 420 N GLY A 30 4.516 7.020 -1.711 1.00 0.00 N ATOM 421 CA GLY A 30 3.575 7.007 -0.614 1.00 0.00 C ATOM 422 C GLY A 30 3.617 5.685 0.115 1.00 0.00 C ATOM 423 O GLY A 30 4.279 5.549 1.145 1.00 0.00 O ATOM 0 H GLY A 30 5.405 7.476 -1.505 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.806 7.816 0.078 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.568 7.188 -0.991 1.00 0.00 H new ATOM 427 N GLY A 31 2.970 4.714 -0.454 1.00 0.00 N ATOM 428 CA GLY A 31 2.923 3.402 0.103 1.00 0.00 C ATOM 429 C GLY A 31 2.405 2.446 -0.911 1.00 0.00 C ATOM 430 O GLY A 31 1.464 2.764 -1.625 1.00 0.00 O ATOM 0 H GLY A 31 2.455 4.814 -1.328 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.918 3.099 0.428 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.283 3.394 0.985 1.00 0.00 H new ATOM 434 N VAL A 32 3.026 1.310 -1.011 1.00 0.00 N ATOM 435 CA VAL A 32 2.628 0.297 -1.982 1.00 0.00 C ATOM 436 C VAL A 32 2.389 -1.039 -1.301 1.00 0.00 C ATOM 437 O VAL A 32 3.077 -1.392 -0.333 1.00 0.00 O ATOM 438 CB VAL A 32 3.671 0.114 -3.137 1.00 0.00 C ATOM 439 CG1 VAL A 32 3.827 1.389 -3.952 1.00 0.00 C ATOM 440 CG2 VAL A 32 5.023 -0.354 -2.610 1.00 0.00 C ATOM 0 H VAL A 32 3.822 1.045 -0.431 1.00 0.00 H new ATOM 0 HA VAL A 32 1.701 0.656 -2.430 1.00 0.00 H new ATOM 0 HB VAL A 32 3.282 -0.664 -3.794 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.558 1.227 -4.744 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.867 1.659 -4.393 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.168 2.196 -3.303 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.718 -0.469 -3.442 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.415 0.383 -1.909 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.904 -1.311 -2.102 1.00 0.00 H new ATOM 450 N CYS A 33 1.408 -1.753 -1.783 1.00 0.00 N ATOM 451 CA CYS A 33 1.070 -3.064 -1.261 1.00 0.00 C ATOM 452 C CYS A 33 2.128 -4.088 -1.646 1.00 0.00 C ATOM 453 O CYS A 33 2.330 -4.373 -2.839 1.00 0.00 O ATOM 454 CB CYS A 33 -0.290 -3.500 -1.786 1.00 0.00 C ATOM 455 SG CYS A 33 -1.649 -2.411 -1.298 1.00 0.00 S ATOM 0 H CYS A 33 0.813 -1.447 -2.553 1.00 0.00 H new ATOM 0 HA CYS A 33 1.031 -3.001 -0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.250 -3.549 -2.874 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.500 -4.508 -1.429 1.00 0.00 H new ATOM 460 N ALA A 34 2.830 -4.604 -0.661 1.00 0.00 N ATOM 461 CA ALA A 34 3.849 -5.611 -0.872 1.00 0.00 C ATOM 462 C ALA A 34 3.912 -6.522 0.335 1.00 0.00 C ATOM 463 O ALA A 34 3.522 -6.112 1.421 1.00 0.00 O ATOM 464 CB ALA A 34 5.199 -4.955 -1.100 1.00 0.00 C ATOM 0 H ALA A 34 2.710 -4.335 0.316 1.00 0.00 H new ATOM 0 HA ALA A 34 3.596 -6.197 -1.756 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.955 -5.724 -1.257 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.147 -4.312 -1.979 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.465 -4.357 -0.228 1.00 0.00 H new ATOM 470 N VAL A 35 4.408 -7.735 0.138 1.00 0.00 N ATOM 471 CA VAL A 35 4.527 -8.746 1.193 1.00 0.00 C ATOM 472 C VAL A 35 3.131 -9.183 1.662 1.00 0.00 C ATOM 473 O VAL A 35 2.627 -8.711 2.710 1.00 0.00 O ATOM 474 CB VAL A 35 5.419 -8.281 2.404 1.00 0.00 C ATOM 475 CG1 VAL A 35 5.616 -9.411 3.414 1.00 0.00 C ATOM 476 CG2 VAL A 35 6.776 -7.773 1.918 1.00 0.00 C ATOM 477 OXT VAL A 35 2.499 -9.973 0.932 1.00 0.00 O ATOM 0 H VAL A 35 4.745 -8.055 -0.770 1.00 0.00 H new ATOM 0 HA VAL A 35 5.044 -9.602 0.759 1.00 0.00 H new ATOM 0 HB VAL A 35 4.895 -7.464 2.900 1.00 0.00 H new ATOM 0 HG11 VAL A 35 6.236 -9.058 4.238 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.647 -9.728 3.799 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.106 -10.254 2.926 1.00 0.00 H new ATOM 0 HG21 VAL A 35 7.374 -7.458 2.773 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.295 -8.571 1.387 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.629 -6.927 1.247 1.00 0.00 H new