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+ -126:sc= 0.158 (180deg=0.00599) USER MOD Single : A 6 GLN : amide:sc= -0.648 K(o=-0.65,f=-1.4) 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= -0.7 K(o=-0.7,f=-7.3!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.244 -1.278 -3.203 1.00 0.00 N ATOM 2 CA CYS A 1 -8.950 -1.584 -2.600 1.00 0.00 C ATOM 3 C CYS A 1 -7.959 -1.944 -3.704 1.00 0.00 C ATOM 4 O CYS A 1 -8.368 -2.262 -4.816 1.00 0.00 O ATOM 5 CB CYS A 1 -9.104 -2.742 -1.601 1.00 0.00 C ATOM 6 SG CYS A 1 -9.732 -4.305 -2.311 1.00 0.00 S ATOM 0 H1 CYS A 1 -10.562 -0.340 -2.885 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.153 -1.280 -4.239 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.939 -1.996 -2.915 1.00 0.00 H new ATOM 0 HA CYS A 1 -8.574 -0.716 -2.058 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -8.135 -2.934 -1.140 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.778 -2.427 -0.805 1.00 0.00 H new ATOM 13 N VAL A 2 -6.669 -1.880 -3.415 1.00 0.00 N ATOM 14 CA VAL A 2 -5.639 -2.154 -4.419 1.00 0.00 C ATOM 15 C VAL A 2 -4.901 -3.456 -4.148 1.00 0.00 C ATOM 16 O VAL A 2 -4.939 -3.989 -3.029 1.00 0.00 O ATOM 17 CB VAL A 2 -4.641 -0.984 -4.568 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.324 0.207 -5.203 1.00 0.00 C ATOM 19 CG2 VAL A 2 -4.055 -0.591 -3.223 1.00 0.00 C ATOM 0 H VAL A 2 -6.304 -1.641 -2.493 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.167 -2.263 -5.366 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.826 -1.315 -5.212 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.611 1.025 -5.303 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.698 -0.071 -6.189 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.157 0.526 -4.576 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.356 0.235 -3.358 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.857 -0.282 -2.553 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.531 -1.444 -2.792 1.00 0.00 H new ATOM 29 N LEU A 3 -4.248 -3.966 -5.179 1.00 0.00 N ATOM 30 CA LEU A 3 -3.568 -5.246 -5.111 1.00 0.00 C ATOM 31 C LEU A 3 -2.043 -5.061 -5.081 1.00 0.00 C ATOM 32 O LEU A 3 -1.555 -3.933 -5.114 1.00 0.00 O ATOM 33 CB LEU A 3 -3.947 -6.117 -6.311 1.00 0.00 C ATOM 34 CG LEU A 3 -5.442 -6.260 -6.648 1.00 0.00 C ATOM 35 CD1 LEU A 3 -5.623 -7.102 -7.897 1.00 0.00 C ATOM 36 CD2 LEU A 3 -6.210 -6.873 -5.499 1.00 0.00 C ATOM 0 H LEU A 3 -4.175 -3.504 -6.085 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.881 -5.738 -4.190 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.442 -5.715 -7.190 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.545 -7.116 -6.141 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.838 -5.261 -6.827 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.685 -7.194 -8.123 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.114 -6.625 -8.734 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.200 -8.093 -7.732 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.262 -6.960 -5.770 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.809 -7.863 -5.280 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.113 -6.239 -4.618 1.00 0.00 H new ATOM 48 N ILE A 4 -1.298 -6.162 -5.040 1.00 0.00 N ATOM 49 CA ILE A 4 0.167 -6.111 -4.994 1.00 0.00 C ATOM 50 C ILE A 4 0.790 -5.428 -6.222 1.00 0.00 C ATOM 51 O ILE A 4 0.469 -5.742 -7.376 1.00 0.00 O ATOM 52 CB ILE A 4 0.826 -7.502 -4.748 1.00 0.00 C ATOM 53 CG1 ILE A 4 0.334 -8.552 -5.766 1.00 0.00 C ATOM 54 CG2 ILE A 4 0.596 -7.959 -3.311 1.00 0.00 C ATOM 55 CD1 ILE A 4 0.974 -9.921 -5.614 1.00 0.00 C ATOM 0 H ILE A 4 -1.683 -7.106 -5.038 1.00 0.00 H new ATOM 0 HA ILE A 4 0.387 -5.488 -4.127 1.00 0.00 H new ATOM 0 HB ILE A 4 1.900 -7.396 -4.898 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.747 -8.657 -5.668 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.529 -8.183 -6.773 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.064 -8.932 -3.159 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.034 -7.235 -2.624 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.474 -8.037 -3.121 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.571 -10.597 -6.369 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.053 -9.835 -5.743 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.758 -10.316 -4.621 1.00 0.00 H new ATOM 67 N GLY A 5 1.654 -4.477 -5.953 1.00 0.00 N ATOM 68 CA GLY A 5 2.320 -3.718 -6.984 1.00 0.00 C ATOM 69 C GLY A 5 1.584 -2.441 -7.302 1.00 0.00 C ATOM 70 O GLY A 5 2.051 -1.623 -8.087 1.00 0.00 O ATOM 0 H GLY A 5 1.916 -4.207 -5.005 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.335 -3.483 -6.664 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.403 -4.324 -7.886 1.00 0.00 H new ATOM 74 N GLN A 6 0.434 -2.279 -6.694 1.00 0.00 N ATOM 75 CA GLN A 6 -0.362 -1.089 -6.838 1.00 0.00 C ATOM 76 C GLN A 6 -0.157 -0.224 -5.610 1.00 0.00 C ATOM 77 O GLN A 6 0.200 -0.728 -4.530 1.00 0.00 O ATOM 78 CB GLN A 6 -1.829 -1.459 -7.000 1.00 0.00 C ATOM 79 CG GLN A 6 -2.113 -2.281 -8.247 1.00 0.00 C ATOM 80 CD GLN A 6 -3.552 -2.734 -8.340 1.00 0.00 C ATOM 81 OE1 GLN A 6 -4.459 -2.077 -7.845 1.00 0.00 O ATOM 82 NE2 GLN A 6 -3.770 -3.858 -8.955 1.00 0.00 N ATOM 0 H GLN A 6 0.021 -2.980 -6.078 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.057 -0.536 -7.727 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.153 -2.020 -6.123 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.424 -0.546 -7.033 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.866 -1.690 -9.129 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.461 -3.155 -8.256 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.990 -4.380 -9.356 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.721 -4.219 -9.037 1.00 0.00 H new ATOM 91 N ARG A 7 -0.388 1.052 -5.766 1.00 0.00 N ATOM 92 CA ARG A 7 -0.116 2.014 -4.731 1.00 0.00 C ATOM 93 C ARG A 7 -1.252 2.158 -3.766 1.00 0.00 C ATOM 94 O ARG A 7 -2.425 2.178 -4.144 1.00 0.00 O ATOM 95 CB ARG A 7 0.291 3.367 -5.305 1.00 0.00 C ATOM 96 CG ARG A 7 1.618 3.328 -6.019 1.00 0.00 C ATOM 97 CD ARG A 7 2.051 4.697 -6.500 1.00 0.00 C ATOM 98 NE ARG A 7 1.176 5.253 -7.534 1.00 0.00 N ATOM 99 CZ ARG A 7 1.561 6.158 -8.440 1.00 0.00 C ATOM 100 NH1 ARG A 7 2.810 6.617 -8.452 1.00 0.00 N ATOM 101 NH2 ARG A 7 0.702 6.583 -9.347 1.00 0.00 N ATOM 0 H ARG A 7 -0.773 1.456 -6.620 1.00 0.00 H new ATOM 0 HA ARG A 7 0.732 1.622 -4.169 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.478 3.708 -5.998 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.340 4.098 -4.498 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.377 2.924 -5.349 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.551 2.651 -6.870 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.078 5.380 -5.651 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.067 4.633 -6.890 1.00 0.00 H new ATOM 0 HE ARG A 7 0.209 4.929 -7.565 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.484 6.279 -7.766 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.093 7.307 -9.148 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.252 6.221 -9.355 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.992 7.273 -10.040 1.00 0.00 H new ATOM 115 N CYS A 8 -0.877 2.293 -2.543 1.00 0.00 N ATOM 116 CA CYS A 8 -1.753 2.350 -1.417 1.00 0.00 C ATOM 117 C CYS A 8 -1.349 3.500 -0.528 1.00 0.00 C ATOM 118 O CYS A 8 -0.350 4.175 -0.782 1.00 0.00 O ATOM 119 CB CYS A 8 -1.660 0.987 -0.671 1.00 0.00 C ATOM 120 SG CYS A 8 -2.191 0.902 1.088 1.00 0.00 S ATOM 0 H CYS A 8 0.106 2.372 -2.282 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.785 2.518 -1.724 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.253 0.263 -1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.623 0.654 -0.719 1.00 0.00 H new ATOM 125 N ASP A 9 -2.155 3.760 0.427 1.00 0.00 N ATOM 126 CA ASP A 9 -1.881 4.716 1.488 1.00 0.00 C ATOM 127 C ASP A 9 -2.821 4.414 2.610 1.00 0.00 C ATOM 128 O ASP A 9 -4.029 4.446 2.441 1.00 0.00 O ATOM 129 CB ASP A 9 -2.050 6.174 1.059 1.00 0.00 C ATOM 130 CG ASP A 9 -1.581 7.135 2.147 1.00 0.00 C ATOM 131 OD1 ASP A 9 -2.379 7.505 3.033 1.00 0.00 O ATOM 132 OD2 ASP A 9 -0.385 7.528 2.146 1.00 0.00 O ATOM 0 H ASP A 9 -3.065 3.309 0.517 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.836 4.610 1.780 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.484 6.353 0.145 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.098 6.367 0.828 1.00 0.00 H new ATOM 137 N ASN A 10 -2.250 4.077 3.736 1.00 0.00 N ATOM 138 CA ASN A 10 -2.988 3.651 4.930 1.00 0.00 C ATOM 139 C ASN A 10 -3.996 4.672 5.430 1.00 0.00 C ATOM 140 O ASN A 10 -5.096 4.301 5.844 1.00 0.00 O ATOM 141 CB ASN A 10 -2.033 3.285 6.073 1.00 0.00 C ATOM 142 CG ASN A 10 -1.231 2.022 5.836 1.00 0.00 C ATOM 143 OD1 ASN A 10 -0.136 2.051 5.260 1.00 0.00 O ATOM 144 ND2 ASN A 10 -1.733 0.916 6.304 1.00 0.00 N ATOM 0 H ASN A 10 -1.239 4.086 3.867 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.550 2.772 4.614 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.344 4.114 6.234 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.611 3.168 6.990 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.221 0.040 6.201 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.638 0.926 6.774 1.00 0.00 H new ATOM 151 N ASP A 11 -3.648 5.944 5.393 1.00 0.00 N ATOM 152 CA ASP A 11 -4.532 6.969 5.941 1.00 0.00 C ATOM 153 C ASP A 11 -5.483 7.527 4.902 1.00 0.00 C ATOM 154 O ASP A 11 -6.693 7.621 5.144 1.00 0.00 O ATOM 155 CB ASP A 11 -3.757 8.109 6.622 1.00 0.00 C ATOM 156 CG ASP A 11 -4.683 9.160 7.227 1.00 0.00 C ATOM 157 OD1 ASP A 11 -5.288 8.906 8.293 1.00 0.00 O ATOM 158 OD2 ASP A 11 -4.852 10.251 6.632 1.00 0.00 O ATOM 0 H ASP A 11 -2.775 6.294 4.997 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.126 6.466 6.704 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.121 7.696 7.404 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.099 8.584 5.894 1.00 0.00 H new ATOM 163 N ARG A 12 -4.966 7.879 3.748 1.00 0.00 N ATOM 164 CA ARG A 12 -5.790 8.488 2.704 1.00 0.00 C ATOM 165 C ARG A 12 -6.567 7.449 1.933 1.00 0.00 C ATOM 166 O ARG A 12 -7.769 7.591 1.681 1.00 0.00 O ATOM 167 CB ARG A 12 -4.943 9.306 1.719 1.00 0.00 C ATOM 168 CG ARG A 12 -4.239 10.512 2.310 1.00 0.00 C ATOM 169 CD ARG A 12 -5.223 11.554 2.795 1.00 0.00 C ATOM 170 NE ARG A 12 -4.542 12.740 3.320 1.00 0.00 N ATOM 171 CZ ARG A 12 -4.955 13.467 4.365 1.00 0.00 C ATOM 172 NH1 ARG A 12 -6.063 13.133 5.021 1.00 0.00 N ATOM 173 NH2 ARG A 12 -4.250 14.526 4.759 1.00 0.00 N ATOM 0 H ARG A 12 -3.984 7.759 3.499 1.00 0.00 H new ATOM 0 HA ARG A 12 -6.487 9.153 3.214 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.193 8.649 1.279 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.587 9.644 0.907 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.608 10.194 3.140 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.582 10.953 1.560 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.879 11.845 1.975 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.855 11.124 3.572 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.685 13.035 2.852 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.603 12.319 4.728 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.372 13.691 5.817 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.396 14.783 4.264 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.564 15.080 5.555 1.00 0.00 H new ATOM 187 N GLY A 13 -5.901 6.389 1.621 1.00 0.00 N ATOM 188 CA GLY A 13 -6.445 5.394 0.758 1.00 0.00 C ATOM 189 C GLY A 13 -5.773 5.514 -0.588 1.00 0.00 C ATOM 190 O GLY A 13 -5.151 6.549 -0.863 1.00 0.00 O ATOM 0 H GLY A 13 -4.960 6.187 1.958 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.284 4.400 1.175 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.522 5.527 0.658 1.00 0.00 H new ATOM 194 N PRO A 14 -5.860 4.523 -1.458 1.00 0.00 N ATOM 195 CA PRO A 14 -6.587 3.272 -1.202 1.00 0.00 C ATOM 196 C PRO A 14 -5.776 2.308 -0.326 1.00 0.00 C ATOM 197 O PRO A 14 -4.583 2.493 -0.118 1.00 0.00 O ATOM 198 CB PRO A 14 -6.741 2.696 -2.605 1.00 0.00 C ATOM 199 CG PRO A 14 -5.529 3.169 -3.326 1.00 0.00 C ATOM 200 CD PRO A 14 -5.239 4.536 -2.794 1.00 0.00 C ATOM 0 HA PRO A 14 -7.525 3.429 -0.669 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.794 1.607 -2.585 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.654 3.051 -3.084 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.687 2.498 -3.156 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.702 3.198 -4.402 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.167 4.726 -2.737 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.667 5.313 -3.428 1.00 0.00 H new ATOM 208 N ARG A 15 -6.434 1.313 0.186 1.00 0.00 N ATOM 209 CA ARG A 15 -5.808 0.317 1.020 1.00 0.00 C ATOM 210 C ARG A 15 -5.709 -0.985 0.251 1.00 0.00 C ATOM 211 O ARG A 15 -6.486 -1.225 -0.679 1.00 0.00 O ATOM 212 CB ARG A 15 -6.620 0.103 2.300 1.00 0.00 C ATOM 213 CG ARG A 15 -6.643 1.302 3.243 1.00 0.00 C ATOM 214 CD ARG A 15 -7.416 0.990 4.519 1.00 0.00 C ATOM 215 NE ARG A 15 -6.871 -0.185 5.234 1.00 0.00 N ATOM 216 CZ ARG A 15 -7.194 -0.550 6.488 1.00 0.00 C ATOM 217 NH1 ARG A 15 -8.000 0.205 7.226 1.00 0.00 N ATOM 218 NH2 ARG A 15 -6.677 -1.662 7.008 1.00 0.00 N ATOM 0 H ARG A 15 -7.432 1.163 0.038 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.811 0.659 1.297 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.645 -0.148 2.027 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.213 -0.755 2.834 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.622 1.588 3.495 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.098 2.155 2.739 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.390 1.858 5.178 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.462 0.809 4.272 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.196 -0.765 4.736 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -8.380 1.071 6.843 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.239 -0.081 8.176 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.038 -2.234 6.456 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.920 -1.941 7.958 1.00 0.00 H new ATOM 232 N CYS A 16 -4.736 -1.793 0.610 1.00 0.00 N ATOM 233 CA CYS A 16 -4.515 -3.099 -0.003 1.00 0.00 C ATOM 234 C CYS A 16 -5.652 -4.018 0.367 1.00 0.00 C ATOM 235 O CYS A 16 -6.127 -3.984 1.516 1.00 0.00 O ATOM 236 CB CYS A 16 -3.221 -3.688 0.537 1.00 0.00 C ATOM 237 SG CYS A 16 -1.795 -2.590 0.358 1.00 0.00 S ATOM 0 H CYS A 16 -4.064 -1.566 1.343 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.457 -2.991 -1.086 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.354 -3.929 1.592 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.015 -4.625 0.020 1.00 0.00 H new ATOM 242 N CYS A 17 -6.117 -4.803 -0.595 1.00 0.00 N ATOM 243 CA CYS A 17 -7.190 -5.765 -0.349 1.00 0.00 C ATOM 244 C CYS A 17 -6.690 -6.843 0.615 1.00 0.00 C ATOM 245 O CYS A 17 -5.478 -7.034 0.763 1.00 0.00 O ATOM 246 CB CYS A 17 -7.612 -6.414 -1.664 1.00 0.00 C ATOM 247 SG CYS A 17 -8.062 -5.237 -2.987 1.00 0.00 S ATOM 0 H CYS A 17 -5.770 -4.795 -1.554 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.046 -5.250 0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.798 -7.045 -2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.463 -7.068 -1.474 1.00 0.00 H new ATOM 252 N SER A 18 -7.611 -7.512 1.278 1.00 0.00 N ATOM 253 CA SER A 18 -7.300 -8.551 2.235 1.00 0.00 C ATOM 254 C SER A 18 -6.541 -9.695 1.552 1.00 0.00 C ATOM 255 O SER A 18 -7.127 -10.490 0.798 1.00 0.00 O ATOM 256 CB SER A 18 -8.605 -9.057 2.874 1.00 0.00 C ATOM 257 OG SER A 18 -8.368 -10.025 3.898 1.00 0.00 O ATOM 0 H SER A 18 -8.611 -7.346 1.165 1.00 0.00 H new ATOM 0 HA SER A 18 -6.657 -8.148 3.017 1.00 0.00 H new ATOM 0 HB2 SER A 18 -9.152 -8.213 3.295 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.239 -9.495 2.103 1.00 0.00 H new ATOM 0 HG SER A 18 -9.224 -10.317 4.276 1.00 0.00 H new ATOM 263 N GLY A 19 -5.244 -9.750 1.793 1.00 0.00 N ATOM 264 CA GLY A 19 -4.404 -10.760 1.197 1.00 0.00 C ATOM 265 C GLY A 19 -3.492 -10.172 0.142 1.00 0.00 C ATOM 266 O GLY A 19 -2.945 -10.881 -0.694 1.00 0.00 O ATOM 0 H GLY A 19 -4.751 -9.099 2.404 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.805 -11.239 1.971 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.027 -11.535 0.750 1.00 0.00 H new ATOM 270 N GLN A 20 -3.329 -8.875 0.165 1.00 0.00 N ATOM 271 CA GLN A 20 -2.491 -8.202 -0.799 1.00 0.00 C ATOM 272 C GLN A 20 -1.242 -7.640 -0.155 1.00 0.00 C ATOM 273 O GLN A 20 -0.924 -6.455 -0.298 1.00 0.00 O ATOM 274 CB GLN A 20 -3.276 -7.128 -1.548 1.00 0.00 C ATOM 275 CG GLN A 20 -4.343 -7.700 -2.462 1.00 0.00 C ATOM 276 CD GLN A 20 -3.766 -8.597 -3.542 1.00 0.00 C ATOM 277 OE1 GLN A 20 -2.630 -8.422 -3.973 1.00 0.00 O ATOM 278 NE2 GLN A 20 -4.533 -9.532 -4.002 1.00 0.00 N ATOM 0 H GLN A 20 -3.769 -8.257 0.847 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.164 -8.941 -1.531 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.745 -6.459 -0.826 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.585 -6.526 -2.138 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.059 -8.267 -1.868 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.893 -6.883 -2.929 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.473 -9.653 -3.624 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.198 -10.148 -4.743 1.00 0.00 H new ATOM 287 N GLY A 21 -0.541 -8.494 0.561 1.00 0.00 N ATOM 288 CA GLY A 21 0.684 -8.089 1.186 1.00 0.00 C ATOM 289 C GLY A 21 0.456 -7.159 2.339 1.00 0.00 C ATOM 290 O GLY A 21 -0.513 -7.301 3.095 1.00 0.00 O ATOM 0 H GLY A 21 -0.803 -9.467 0.720 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.220 -8.972 1.535 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.321 -7.600 0.449 1.00 0.00 H new ATOM 294 N ASN A 22 1.337 -6.228 2.474 1.00 0.00 N ATOM 295 CA ASN A 22 1.250 -5.194 3.468 1.00 0.00 C ATOM 296 C ASN A 22 1.431 -3.900 2.748 1.00 0.00 C ATOM 297 O ASN A 22 2.158 -3.857 1.743 1.00 0.00 O ATOM 298 CB ASN A 22 2.353 -5.340 4.543 1.00 0.00 C ATOM 299 CG ASN A 22 2.231 -6.597 5.393 1.00 0.00 C ATOM 300 OD1 ASN A 22 1.558 -6.600 6.416 1.00 0.00 O ATOM 301 ND2 ASN A 22 2.886 -7.657 4.991 1.00 0.00 N ATOM 0 H ASN A 22 2.165 -6.156 1.882 1.00 0.00 H new ATOM 0 HA ASN A 22 0.291 -5.251 3.982 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.326 -5.340 4.052 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.326 -4.468 5.197 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.845 -8.519 5.535 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.438 -7.621 4.134 1.00 0.00 H new ATOM 308 N CYS A 23 0.770 -2.875 3.199 1.00 0.00 N ATOM 309 CA CYS A 23 0.894 -1.579 2.585 1.00 0.00 C ATOM 310 C CYS A 23 2.130 -0.910 3.149 1.00 0.00 C ATOM 311 O CYS A 23 2.099 -0.330 4.249 1.00 0.00 O ATOM 312 CB CYS A 23 -0.362 -0.741 2.881 1.00 0.00 C ATOM 313 SG CYS A 23 -0.426 0.907 2.100 1.00 0.00 S ATOM 0 H CYS A 23 0.134 -2.909 3.996 1.00 0.00 H new ATOM 0 HA CYS A 23 0.988 -1.673 1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.236 -1.307 2.560 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.443 -0.613 3.960 1.00 0.00 H new ATOM 318 N VAL A 24 3.211 -1.011 2.418 1.00 0.00 N ATOM 319 CA VAL A 24 4.458 -0.439 2.829 1.00 0.00 C ATOM 320 C VAL A 24 4.606 0.949 2.211 1.00 0.00 C ATOM 321 O VAL A 24 4.641 1.094 0.991 1.00 0.00 O ATOM 322 CB VAL A 24 5.683 -1.372 2.508 1.00 0.00 C ATOM 323 CG1 VAL A 24 5.769 -1.752 1.032 1.00 0.00 C ATOM 324 CG2 VAL A 24 6.985 -0.745 2.980 1.00 0.00 C ATOM 0 H VAL A 24 3.246 -1.494 1.520 1.00 0.00 H new ATOM 0 HA VAL A 24 4.452 -0.338 3.914 1.00 0.00 H new ATOM 0 HB VAL A 24 5.519 -2.297 3.061 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.634 -2.396 0.872 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.863 -2.282 0.739 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.872 -0.850 0.429 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.815 -1.411 2.746 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.132 0.210 2.476 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.942 -0.584 4.057 1.00 0.00 H new ATOM 334 N PRO A 25 4.629 1.988 3.044 1.00 0.00 N ATOM 335 CA PRO A 25 4.682 3.359 2.579 1.00 0.00 C ATOM 336 C PRO A 25 6.055 3.785 2.102 1.00 0.00 C ATOM 337 O PRO A 25 7.092 3.378 2.661 1.00 0.00 O ATOM 338 CB PRO A 25 4.294 4.168 3.808 1.00 0.00 C ATOM 339 CG PRO A 25 4.738 3.337 4.955 1.00 0.00 C ATOM 340 CD PRO A 25 4.590 1.908 4.517 1.00 0.00 C ATOM 0 HA PRO A 25 4.030 3.500 1.717 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.782 5.143 3.812 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.220 4.349 3.841 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.772 3.558 5.219 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.133 3.538 5.839 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.395 1.285 4.906 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.654 1.476 4.870 1.00 0.00 H new ATOM 348 N LEU A 26 6.058 4.565 1.063 1.00 0.00 N ATOM 349 CA LEU A 26 7.240 5.183 0.571 1.00 0.00 C ATOM 350 C LEU A 26 7.044 6.679 0.729 1.00 0.00 C ATOM 351 O LEU A 26 5.917 7.178 0.568 1.00 0.00 O ATOM 352 CB LEU A 26 7.538 4.829 -0.911 1.00 0.00 C ATOM 353 CG LEU A 26 7.870 3.359 -1.247 1.00 0.00 C ATOM 354 CD1 LEU A 26 6.640 2.465 -1.225 1.00 0.00 C ATOM 355 CD2 LEU A 26 8.578 3.265 -2.579 1.00 0.00 C ATOM 0 H LEU A 26 5.220 4.790 0.527 1.00 0.00 H new ATOM 0 HA LEU A 26 8.100 4.821 1.135 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.673 5.121 -1.506 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.374 5.445 -1.241 1.00 0.00 H new ATOM 0 HG LEU A 26 8.538 2.996 -0.466 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.929 1.442 -1.468 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.191 2.489 -0.232 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.918 2.822 -1.959 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.804 2.221 -2.798 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.936 3.670 -3.362 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.506 3.836 -2.539 1.00 0.00 H new ATOM 367 N PRO A 27 8.091 7.411 1.083 1.00 0.00 N ATOM 368 CA PRO A 27 8.015 8.860 1.325 1.00 0.00 C ATOM 369 C PRO A 27 7.897 9.685 0.045 1.00 0.00 C ATOM 370 O PRO A 27 8.701 10.587 -0.196 1.00 0.00 O ATOM 371 CB PRO A 27 9.337 9.163 2.031 1.00 0.00 C ATOM 372 CG PRO A 27 10.274 8.122 1.539 1.00 0.00 C ATOM 373 CD PRO A 27 9.455 6.889 1.317 1.00 0.00 C ATOM 0 HA PRO A 27 7.126 9.122 1.898 1.00 0.00 H new ATOM 0 HB2 PRO A 27 9.695 10.164 1.789 1.00 0.00 H new ATOM 0 HB3 PRO A 27 9.227 9.117 3.114 1.00 0.00 H new ATOM 0 HG2 PRO A 27 10.757 8.439 0.615 1.00 0.00 H new ATOM 0 HG3 PRO A 27 11.066 7.937 2.265 1.00 0.00 H new ATOM 0 HD2 PRO A 27 9.817 6.317 0.463 1.00 0.00 H new ATOM 0 HD3 PRO A 27 9.487 6.226 2.182 1.00 0.00 H new ATOM 381 N PHE A 28 6.922 9.368 -0.775 1.00 0.00 N ATOM 382 CA PHE A 28 6.709 10.099 -2.002 1.00 0.00 C ATOM 383 C PHE A 28 5.221 10.315 -2.229 1.00 0.00 C ATOM 384 O PHE A 28 4.651 11.283 -1.752 1.00 0.00 O ATOM 385 CB PHE A 28 7.348 9.395 -3.227 1.00 0.00 C ATOM 386 CG PHE A 28 8.805 9.099 -3.087 1.00 0.00 C ATOM 387 CD1 PHE A 28 9.749 10.048 -3.407 1.00 0.00 C ATOM 388 CD2 PHE A 28 9.225 7.870 -2.619 1.00 0.00 C ATOM 389 CE1 PHE A 28 11.087 9.777 -3.261 1.00 0.00 C ATOM 390 CE2 PHE A 28 10.556 7.593 -2.467 1.00 0.00 C ATOM 391 CZ PHE A 28 11.490 8.547 -2.788 1.00 0.00 C ATOM 0 H PHE A 28 6.262 8.607 -0.614 1.00 0.00 H new ATOM 0 HA PHE A 28 7.203 11.065 -1.896 1.00 0.00 H new ATOM 0 HB2 PHE A 28 6.817 8.461 -3.410 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.201 10.022 -4.107 1.00 0.00 H new ATOM 0 HD1 PHE A 28 9.435 11.013 -3.776 1.00 0.00 H new ATOM 0 HD2 PHE A 28 8.492 7.117 -2.369 1.00 0.00 H new ATOM 0 HE1 PHE A 28 11.822 10.526 -3.516 1.00 0.00 H new ATOM 0 HE2 PHE A 28 10.871 6.629 -2.096 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.542 8.333 -2.670 1.00 0.00 H new ATOM 401 N LEU A 29 4.578 9.369 -2.863 1.00 0.00 N ATOM 402 CA LEU A 29 3.169 9.514 -3.204 1.00 0.00 C ATOM 403 C LEU A 29 2.313 8.676 -2.282 1.00 0.00 C ATOM 404 O LEU A 29 1.146 8.989 -2.019 1.00 0.00 O ATOM 405 CB LEU A 29 2.877 9.118 -4.675 1.00 0.00 C ATOM 406 CG LEU A 29 3.597 9.899 -5.794 1.00 0.00 C ATOM 407 CD1 LEU A 29 5.056 9.498 -5.927 1.00 0.00 C ATOM 408 CD2 LEU A 29 2.883 9.714 -7.106 1.00 0.00 C ATOM 0 H LEU A 29 4.999 8.488 -3.157 1.00 0.00 H new ATOM 0 HA LEU A 29 2.922 10.569 -3.083 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.125 8.063 -4.792 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.804 9.213 -4.839 1.00 0.00 H new ATOM 0 HG LEU A 29 3.574 10.953 -5.518 1.00 0.00 H new ATOM 0 HD11 LEU A 29 5.520 10.075 -6.727 1.00 0.00 H new ATOM 0 HD12 LEU A 29 5.575 9.696 -4.989 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.121 8.435 -6.161 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.403 10.271 -7.885 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.867 8.656 -7.366 1.00 0.00 H new ATOM 0 HD23 LEU A 29 1.860 10.081 -7.019 1.00 0.00 H new ATOM 420 N GLY A 30 2.883 7.620 -1.802 1.00 0.00 N ATOM 421 CA GLY A 30 2.191 6.735 -0.937 1.00 0.00 C ATOM 422 C GLY A 30 2.959 5.467 -0.780 1.00 0.00 C ATOM 423 O GLY A 30 4.179 5.456 -0.931 1.00 0.00 O ATOM 0 H GLY A 30 3.846 7.350 -2.002 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.046 7.204 0.036 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.200 6.522 -1.339 1.00 0.00 H new ATOM 427 N GLY A 31 2.282 4.419 -0.513 1.00 0.00 N ATOM 428 CA GLY A 31 2.909 3.167 -0.343 1.00 0.00 C ATOM 429 C GLY A 31 2.529 2.225 -1.426 1.00 0.00 C ATOM 430 O GLY A 31 1.864 2.615 -2.384 1.00 0.00 O ATOM 0 H GLY A 31 1.268 4.404 -0.405 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.991 3.297 -0.334 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.631 2.746 0.623 1.00 0.00 H new ATOM 434 N VAL A 32 2.929 1.012 -1.290 1.00 0.00 N ATOM 435 CA VAL A 32 2.593 -0.005 -2.247 1.00 0.00 C ATOM 436 C VAL A 32 2.232 -1.267 -1.509 1.00 0.00 C ATOM 437 O VAL A 32 2.664 -1.489 -0.363 1.00 0.00 O ATOM 438 CB VAL A 32 3.762 -0.277 -3.256 1.00 0.00 C ATOM 439 CG1 VAL A 32 4.957 -0.950 -2.615 1.00 0.00 C ATOM 440 CG2 VAL A 32 3.315 -1.055 -4.483 1.00 0.00 C ATOM 0 H VAL A 32 3.502 0.685 -0.512 1.00 0.00 H new ATOM 0 HA VAL A 32 1.744 0.343 -2.836 1.00 0.00 H new ATOM 0 HB VAL A 32 4.078 0.713 -3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.731 -1.110 -3.366 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.349 -0.315 -1.820 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.653 -1.910 -2.197 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.167 -1.213 -5.144 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.911 -2.020 -4.175 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.546 -0.491 -5.011 1.00 0.00 H new ATOM 450 N CYS A 33 1.424 -2.038 -2.125 1.00 0.00 N ATOM 451 CA CYS A 33 1.021 -3.305 -1.592 1.00 0.00 C ATOM 452 C CYS A 33 2.009 -4.335 -2.065 1.00 0.00 C ATOM 453 O CYS A 33 2.186 -4.516 -3.269 1.00 0.00 O ATOM 454 CB CYS A 33 -0.378 -3.648 -2.072 1.00 0.00 C ATOM 455 SG CYS A 33 -1.610 -2.392 -1.641 1.00 0.00 S ATOM 0 H CYS A 33 1.009 -1.815 -3.030 1.00 0.00 H new ATOM 0 HA CYS A 33 1.003 -3.276 -0.503 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.362 -3.776 -3.154 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.678 -4.604 -1.643 1.00 0.00 H new ATOM 460 N ALA A 34 2.675 -4.979 -1.147 1.00 0.00 N ATOM 461 CA ALA A 34 3.690 -5.932 -1.486 1.00 0.00 C ATOM 462 C ALA A 34 3.694 -7.012 -0.454 1.00 0.00 C ATOM 463 O ALA A 34 3.513 -6.722 0.741 1.00 0.00 O ATOM 464 CB ALA A 34 5.054 -5.251 -1.548 1.00 0.00 C ATOM 0 H ALA A 34 2.528 -4.857 -0.145 1.00 0.00 H new ATOM 0 HA ALA A 34 3.482 -6.361 -2.466 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.816 -5.986 -1.806 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.035 -4.467 -2.305 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.287 -4.813 -0.577 1.00 0.00 H new ATOM 470 N VAL A 35 3.855 -8.234 -0.885 1.00 0.00 N ATOM 471 CA VAL A 35 3.873 -9.355 0.014 1.00 0.00 C ATOM 472 C VAL A 35 5.229 -9.445 0.708 1.00 0.00 C ATOM 473 O VAL A 35 5.277 -9.347 1.943 1.00 0.00 O ATOM 474 CB VAL A 35 3.460 -10.705 -0.675 1.00 0.00 C ATOM 475 CG1 VAL A 35 4.395 -11.100 -1.810 1.00 0.00 C ATOM 476 CG2 VAL A 35 3.338 -11.825 0.346 1.00 0.00 C ATOM 477 OXT VAL A 35 6.263 -9.492 0.015 1.00 0.00 O ATOM 0 H VAL A 35 3.977 -8.480 -1.867 1.00 0.00 H new ATOM 0 HA VAL A 35 3.110 -9.183 0.773 1.00 0.00 H new ATOM 0 HB VAL A 35 2.481 -10.537 -1.123 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.059 -12.040 -2.247 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.389 -10.322 -2.574 1.00 0.00 H new ATOM 0 HG13 VAL A 35 5.407 -11.221 -1.423 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.051 -12.748 -0.159 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.296 -11.968 0.846 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.579 -11.564 1.084 1.00 0.00 H new TER 487 VAL A 35