USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=3 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+ -148:sc= 0.146 (180deg=0.0147) USER MOD Single : A 6 GLN : amide:sc= -0.642 K(o=-0.64,f=-3.5!) USER MOD Single : A 10 ASN :FLIP amide:sc= -0.0195 F(o=-1.1,f=-0.019) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -2.41! C(o=-2.4!,f=-9.2!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.029 -1.343 -3.367 1.00 0.00 N ATOM 2 CA CYS A 1 -8.781 -1.762 -2.775 1.00 0.00 C ATOM 3 C CYS A 1 -7.810 -2.102 -3.879 1.00 0.00 C ATOM 4 O CYS A 1 -8.223 -2.510 -4.974 1.00 0.00 O ATOM 5 CB CYS A 1 -9.013 -2.973 -1.862 1.00 0.00 C ATOM 6 SG CYS A 1 -9.736 -4.439 -2.682 1.00 0.00 S ATOM 0 H1 CYS A 1 -10.483 -0.634 -2.756 1.00 0.00 H new ATOM 0 H2 CYS A 1 -9.847 -0.927 -4.303 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.658 -2.165 -3.470 1.00 0.00 H new ATOM 0 HA CYS A 1 -8.367 -0.957 -2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -8.061 -3.259 -1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.670 -2.672 -1.046 1.00 0.00 H new ATOM 13 N VAL A 2 -6.535 -1.923 -3.615 1.00 0.00 N ATOM 14 CA VAL A 2 -5.513 -2.180 -4.599 1.00 0.00 C ATOM 15 C VAL A 2 -4.824 -3.501 -4.336 1.00 0.00 C ATOM 16 O VAL A 2 -5.021 -4.130 -3.283 1.00 0.00 O ATOM 17 CB VAL A 2 -4.478 -1.036 -4.683 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.138 0.252 -5.112 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.761 -0.843 -3.372 1.00 0.00 C ATOM 0 H VAL A 2 -6.181 -1.597 -2.716 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.015 -2.235 -5.565 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.739 -1.318 -5.433 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.391 1.044 -5.164 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.594 0.118 -6.093 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.906 0.526 -4.389 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.041 -0.031 -3.467 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.484 -0.597 -2.594 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.239 -1.761 -3.104 1.00 0.00 H new ATOM 29 N LEU A 3 -4.041 -3.924 -5.291 1.00 0.00 N ATOM 30 CA LEU A 3 -3.393 -5.206 -5.231 1.00 0.00 C ATOM 31 C LEU A 3 -1.887 -5.037 -5.023 1.00 0.00 C ATOM 32 O LEU A 3 -1.412 -3.910 -4.882 1.00 0.00 O ATOM 33 CB LEU A 3 -3.652 -5.979 -6.524 1.00 0.00 C ATOM 34 CG LEU A 3 -5.101 -6.014 -7.035 1.00 0.00 C ATOM 35 CD1 LEU A 3 -5.174 -6.750 -8.349 1.00 0.00 C ATOM 36 CD2 LEU A 3 -6.033 -6.658 -6.029 1.00 0.00 C ATOM 0 H LEU A 3 -3.834 -3.389 -6.134 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.802 -5.763 -4.388 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.027 -5.550 -7.307 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.319 -7.007 -6.377 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.424 -4.983 -7.180 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.206 -6.767 -8.699 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.549 -6.244 -9.085 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.820 -7.772 -8.214 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.048 -6.664 -6.426 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.711 -7.682 -5.838 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.011 -6.092 -5.098 1.00 0.00 H new ATOM 48 N ILE A 4 -1.150 -6.140 -5.028 1.00 0.00 N ATOM 49 CA ILE A 4 0.314 -6.121 -4.843 1.00 0.00 C ATOM 50 C ILE A 4 0.992 -5.216 -5.890 1.00 0.00 C ATOM 51 O ILE A 4 0.649 -5.252 -7.072 1.00 0.00 O ATOM 52 CB ILE A 4 0.926 -7.558 -4.945 1.00 0.00 C ATOM 53 CG1 ILE A 4 0.248 -8.508 -3.949 1.00 0.00 C ATOM 54 CG2 ILE A 4 2.436 -7.523 -4.687 1.00 0.00 C ATOM 55 CD1 ILE A 4 0.716 -9.948 -4.036 1.00 0.00 C ATOM 0 H ILE A 4 -1.538 -7.074 -5.159 1.00 0.00 H new ATOM 0 HA ILE A 4 0.499 -5.726 -3.844 1.00 0.00 H new ATOM 0 HB ILE A 4 0.751 -7.926 -5.956 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.426 -8.142 -2.938 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -0.829 -8.479 -4.114 1.00 0.00 H new ATOM 0 HG21 ILE A 4 2.842 -8.532 -4.763 1.00 0.00 H new ATOM 0 HG22 ILE A 4 2.917 -6.882 -5.426 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.625 -7.130 -3.688 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.185 -10.548 -3.297 1.00 0.00 H new ATOM 0 HD12 ILE A 4 0.513 -10.337 -5.034 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.787 -9.995 -3.840 1.00 0.00 H new ATOM 67 N GLY A 5 1.895 -4.375 -5.429 1.00 0.00 N ATOM 68 CA GLY A 5 2.650 -3.495 -6.297 1.00 0.00 C ATOM 69 C GLY A 5 1.950 -2.189 -6.566 1.00 0.00 C ATOM 70 O GLY A 5 2.561 -1.235 -7.031 1.00 0.00 O ATOM 0 H GLY A 5 2.126 -4.282 -4.440 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.621 -3.294 -5.845 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.838 -4.002 -7.244 1.00 0.00 H new ATOM 74 N GLN A 6 0.685 -2.140 -6.262 1.00 0.00 N ATOM 75 CA GLN A 6 -0.110 -0.957 -6.496 1.00 0.00 C ATOM 76 C GLN A 6 -0.036 -0.039 -5.306 1.00 0.00 C ATOM 77 O GLN A 6 0.296 -0.471 -4.193 1.00 0.00 O ATOM 78 CB GLN A 6 -1.539 -1.340 -6.781 1.00 0.00 C ATOM 79 CG GLN A 6 -1.724 -2.054 -8.102 1.00 0.00 C ATOM 80 CD GLN A 6 -3.130 -2.549 -8.289 1.00 0.00 C ATOM 81 OE1 GLN A 6 -4.081 -1.986 -7.753 1.00 0.00 O ATOM 82 NE2 GLN A 6 -3.285 -3.587 -9.045 1.00 0.00 N ATOM 0 H GLN A 6 0.171 -2.916 -5.845 1.00 0.00 H new ATOM 0 HA GLN A 6 0.287 -0.430 -7.364 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.901 -1.981 -5.977 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.155 -0.441 -6.774 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.468 -1.378 -8.917 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.034 -2.896 -8.157 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.473 -4.031 -9.475 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.219 -3.962 -9.211 1.00 0.00 H new ATOM 91 N ARG A 7 -0.344 1.215 -5.540 1.00 0.00 N ATOM 92 CA ARG A 7 -0.227 2.224 -4.523 1.00 0.00 C ATOM 93 C ARG A 7 -1.449 2.332 -3.666 1.00 0.00 C ATOM 94 O ARG A 7 -2.583 2.369 -4.154 1.00 0.00 O ATOM 95 CB ARG A 7 0.138 3.577 -5.101 1.00 0.00 C ATOM 96 CG ARG A 7 1.513 3.614 -5.718 1.00 0.00 C ATOM 97 CD ARG A 7 1.855 5.005 -6.198 1.00 0.00 C ATOM 98 NE ARG A 7 0.914 5.495 -7.205 1.00 0.00 N ATOM 99 CZ ARG A 7 0.965 6.707 -7.761 1.00 0.00 C ATOM 100 NH1 ARG A 7 1.888 7.592 -7.368 1.00 0.00 N ATOM 101 NH2 ARG A 7 0.083 7.042 -8.685 1.00 0.00 N ATOM 0 H ARG A 7 -0.681 1.560 -6.439 1.00 0.00 H new ATOM 0 HA ARG A 7 0.591 1.897 -3.881 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.598 3.852 -5.856 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.081 4.328 -4.313 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.252 3.286 -4.987 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.559 2.916 -6.554 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.862 5.688 -5.349 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.862 5.005 -6.615 1.00 0.00 H new ATOM 0 HE ARG A 7 0.167 4.867 -7.503 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.557 7.342 -6.640 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.923 8.517 -7.796 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.634 6.375 -8.971 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.119 7.967 -9.112 1.00 0.00 H new ATOM 115 N CYS A 8 -1.206 2.405 -2.406 1.00 0.00 N ATOM 116 CA CYS A 8 -2.222 2.475 -1.411 1.00 0.00 C ATOM 117 C CYS A 8 -1.811 3.463 -0.343 1.00 0.00 C ATOM 118 O CYS A 8 -0.676 3.964 -0.353 1.00 0.00 O ATOM 119 CB CYS A 8 -2.390 1.104 -0.776 1.00 0.00 C ATOM 120 SG CYS A 8 -0.854 0.440 -0.069 1.00 0.00 S ATOM 0 H CYS A 8 -0.261 2.418 -2.023 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.159 2.794 -1.867 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.145 1.165 0.008 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.766 0.408 -1.526 1.00 0.00 H new ATOM 125 N ASP A 9 -2.719 3.762 0.542 1.00 0.00 N ATOM 126 CA ASP A 9 -2.441 4.598 1.689 1.00 0.00 C ATOM 127 C ASP A 9 -3.275 4.090 2.844 1.00 0.00 C ATOM 128 O ASP A 9 -4.490 3.934 2.726 1.00 0.00 O ATOM 129 CB ASP A 9 -2.782 6.064 1.412 1.00 0.00 C ATOM 130 CG ASP A 9 -2.348 6.973 2.544 1.00 0.00 C ATOM 131 OD1 ASP A 9 -3.082 7.111 3.526 1.00 0.00 O ATOM 132 OD2 ASP A 9 -1.249 7.585 2.458 1.00 0.00 O ATOM 0 H ASP A 9 -3.683 3.433 0.493 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.377 4.550 1.921 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.298 6.380 0.488 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.857 6.163 1.259 1.00 0.00 H new ATOM 137 N ASN A 10 -2.616 3.803 3.940 1.00 0.00 N ATOM 138 CA ASN A 10 -3.254 3.247 5.133 1.00 0.00 C ATOM 139 C ASN A 10 -4.221 4.200 5.777 1.00 0.00 C ATOM 140 O ASN A 10 -5.237 3.779 6.327 1.00 0.00 O ATOM 141 CB ASN A 10 -2.228 2.802 6.200 1.00 0.00 C ATOM 142 CG ASN A 10 -1.479 1.511 5.889 1.00 0.00 C ATOM 143 OD1 ASN A 10 -2.123 0.581 5.240 1.00 0.00 O flip ATOM 144 ND2 ASN A 10 -0.327 1.342 6.291 1.00 0.00 N flip ATOM 0 H ASN A 10 -1.611 3.946 4.041 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.801 2.377 4.770 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.499 3.601 6.335 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.747 2.681 7.151 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.152 2.088 6.796 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.148 0.456 6.119 1.00 0.00 H new ATOM 151 N ASP A 11 -3.939 5.471 5.697 1.00 0.00 N ATOM 152 CA ASP A 11 -4.720 6.447 6.419 1.00 0.00 C ATOM 153 C ASP A 11 -5.876 6.983 5.609 1.00 0.00 C ATOM 154 O ASP A 11 -7.020 6.961 6.059 1.00 0.00 O ATOM 155 CB ASP A 11 -3.843 7.592 6.925 1.00 0.00 C ATOM 156 CG ASP A 11 -4.647 8.650 7.642 1.00 0.00 C ATOM 157 OD1 ASP A 11 -5.064 8.416 8.790 1.00 0.00 O ATOM 158 OD2 ASP A 11 -4.895 9.721 7.055 1.00 0.00 O ATOM 0 H ASP A 11 -3.176 5.858 5.141 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.145 5.926 7.277 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.084 7.196 7.599 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.318 8.045 6.084 1.00 0.00 H new ATOM 163 N ARG A 12 -5.593 7.447 4.425 1.00 0.00 N ATOM 164 CA ARG A 12 -6.618 8.065 3.594 1.00 0.00 C ATOM 165 C ARG A 12 -7.284 7.076 2.660 1.00 0.00 C ATOM 166 O ARG A 12 -8.443 7.258 2.264 1.00 0.00 O ATOM 167 CB ARG A 12 -6.050 9.248 2.815 1.00 0.00 C ATOM 168 CG ARG A 12 -5.605 10.410 3.694 1.00 0.00 C ATOM 169 CD ARG A 12 -4.917 11.488 2.880 1.00 0.00 C ATOM 170 NE ARG A 12 -5.776 12.034 1.826 1.00 0.00 N ATOM 171 CZ ARG A 12 -5.394 12.248 0.554 1.00 0.00 C ATOM 172 NH1 ARG A 12 -4.168 11.906 0.148 1.00 0.00 N ATOM 173 NH2 ARG A 12 -6.245 12.784 -0.313 1.00 0.00 N ATOM 0 H ARG A 12 -4.665 7.415 4.003 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.390 8.432 4.270 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.200 8.907 2.224 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.804 9.604 2.113 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.470 10.834 4.205 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.926 10.046 4.465 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.605 12.295 3.543 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.013 11.077 2.430 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.736 12.270 2.076 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.514 11.479 0.804 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.886 12.072 -0.818 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.188 13.033 -0.014 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.956 12.946 -1.278 1.00 0.00 H new ATOM 187 N GLY A 13 -6.566 6.028 2.330 1.00 0.00 N ATOM 188 CA GLY A 13 -7.070 5.038 1.419 1.00 0.00 C ATOM 189 C GLY A 13 -6.697 5.381 -0.006 1.00 0.00 C ATOM 190 O GLY A 13 -6.231 6.500 -0.261 1.00 0.00 O ATOM 0 H GLY A 13 -5.627 5.842 2.683 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.668 4.059 1.680 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.154 4.972 1.510 1.00 0.00 H new ATOM 194 N PRO A 14 -6.860 4.470 -0.970 1.00 0.00 N ATOM 195 CA PRO A 14 -7.381 3.110 -0.739 1.00 0.00 C ATOM 196 C PRO A 14 -6.306 2.224 -0.122 1.00 0.00 C ATOM 197 O PRO A 14 -5.144 2.603 -0.061 1.00 0.00 O ATOM 198 CB PRO A 14 -7.684 2.636 -2.160 1.00 0.00 C ATOM 199 CG PRO A 14 -6.658 3.322 -2.979 1.00 0.00 C ATOM 200 CD PRO A 14 -6.531 4.690 -2.389 1.00 0.00 C ATOM 0 HA PRO A 14 -8.235 3.080 -0.063 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.608 1.552 -2.246 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.693 2.910 -2.468 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.708 2.790 -2.945 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.959 3.371 -4.026 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.525 5.091 -2.513 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -7.216 5.397 -2.857 1.00 0.00 H new ATOM 208 N ARG A 15 -6.686 1.078 0.336 1.00 0.00 N ATOM 209 CA ARG A 15 -5.748 0.184 0.948 1.00 0.00 C ATOM 210 C ARG A 15 -5.648 -1.079 0.115 1.00 0.00 C ATOM 211 O ARG A 15 -6.309 -1.190 -0.931 1.00 0.00 O ATOM 212 CB ARG A 15 -6.114 -0.167 2.417 1.00 0.00 C ATOM 213 CG ARG A 15 -6.240 1.008 3.396 1.00 0.00 C ATOM 214 CD ARG A 15 -7.531 1.790 3.233 1.00 0.00 C ATOM 215 NE ARG A 15 -7.639 2.887 4.210 1.00 0.00 N ATOM 216 CZ ARG A 15 -8.696 3.707 4.335 1.00 0.00 C ATOM 217 NH1 ARG A 15 -9.775 3.528 3.578 1.00 0.00 N ATOM 218 NH2 ARG A 15 -8.675 4.684 5.231 1.00 0.00 N ATOM 0 H ARG A 15 -7.645 0.733 0.300 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.785 0.693 0.984 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.060 -0.708 2.412 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.358 -0.851 2.802 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.179 0.630 4.416 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.395 1.682 3.255 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.583 2.197 2.223 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.380 1.116 3.349 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.851 3.036 4.840 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -9.802 2.766 2.900 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -10.576 4.152 3.675 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.856 4.813 5.826 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.477 5.306 5.326 1.00 0.00 H new ATOM 232 N CYS A 16 -4.846 -2.001 0.548 1.00 0.00 N ATOM 233 CA CYS A 16 -4.680 -3.277 -0.126 1.00 0.00 C ATOM 234 C CYS A 16 -5.927 -4.110 0.049 1.00 0.00 C ATOM 235 O CYS A 16 -6.643 -3.960 1.046 1.00 0.00 O ATOM 236 CB CYS A 16 -3.531 -4.016 0.530 1.00 0.00 C ATOM 237 SG CYS A 16 -2.010 -3.058 0.593 1.00 0.00 S ATOM 0 H CYS A 16 -4.276 -1.900 1.388 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.489 -3.109 -1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.819 -4.294 1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.346 -4.942 -0.014 1.00 0.00 H new ATOM 242 N CYS A 17 -6.238 -4.935 -0.924 1.00 0.00 N ATOM 243 CA CYS A 17 -7.297 -5.900 -0.724 1.00 0.00 C ATOM 244 C CYS A 17 -6.760 -6.912 0.277 1.00 0.00 C ATOM 245 O CYS A 17 -5.558 -7.204 0.260 1.00 0.00 O ATOM 246 CB CYS A 17 -7.650 -6.583 -2.040 1.00 0.00 C ATOM 247 SG CYS A 17 -8.118 -5.441 -3.385 1.00 0.00 S ATOM 0 H CYS A 17 -5.788 -4.960 -1.839 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.207 -5.424 -0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.797 -7.178 -2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.473 -7.276 -1.866 1.00 0.00 H new ATOM 252 N SER A 18 -7.604 -7.398 1.168 1.00 0.00 N ATOM 253 CA SER A 18 -7.181 -8.299 2.222 1.00 0.00 C ATOM 254 C SER A 18 -6.617 -9.612 1.638 1.00 0.00 C ATOM 255 O SER A 18 -7.375 -10.509 1.230 1.00 0.00 O ATOM 256 CB SER A 18 -8.359 -8.549 3.155 1.00 0.00 C ATOM 257 OG SER A 18 -8.912 -7.301 3.593 1.00 0.00 O ATOM 0 H SER A 18 -8.600 -7.179 1.181 1.00 0.00 H new ATOM 0 HA SER A 18 -6.371 -7.844 2.792 1.00 0.00 H new ATOM 0 HB2 SER A 18 -9.122 -9.134 2.642 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.034 -9.134 4.015 1.00 0.00 H new ATOM 0 HG SER A 18 -9.670 -7.471 4.191 1.00 0.00 H new ATOM 263 N GLY A 19 -5.294 -9.679 1.576 1.00 0.00 N ATOM 264 CA GLY A 19 -4.592 -10.798 0.989 1.00 0.00 C ATOM 265 C GLY A 19 -3.562 -10.327 -0.040 1.00 0.00 C ATOM 266 O GLY A 19 -2.774 -11.121 -0.561 1.00 0.00 O ATOM 0 H GLY A 19 -4.679 -8.950 1.936 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.093 -11.369 1.772 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.306 -11.469 0.512 1.00 0.00 H new ATOM 270 N GLN A 20 -3.574 -9.029 -0.322 1.00 0.00 N ATOM 271 CA GLN A 20 -2.678 -8.409 -1.309 1.00 0.00 C ATOM 272 C GLN A 20 -1.450 -7.745 -0.670 1.00 0.00 C ATOM 273 O GLN A 20 -0.726 -7.003 -1.328 1.00 0.00 O ATOM 274 CB GLN A 20 -3.455 -7.385 -2.139 1.00 0.00 C ATOM 275 CG GLN A 20 -4.501 -7.997 -3.052 1.00 0.00 C ATOM 276 CD GLN A 20 -3.907 -8.830 -4.176 1.00 0.00 C ATOM 277 OE1 GLN A 20 -2.806 -8.567 -4.653 1.00 0.00 O ATOM 278 NE2 GLN A 20 -4.636 -9.797 -4.627 1.00 0.00 N ATOM 0 H GLN A 20 -4.207 -8.368 0.127 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.305 -9.208 -1.950 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.943 -6.681 -1.465 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.751 -6.812 -2.743 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.169 -8.623 -2.460 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.108 -7.201 -3.482 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.546 -9.988 -4.208 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.302 -10.369 -5.402 1.00 0.00 H new ATOM 287 N GLY A 21 -1.231 -7.990 0.597 1.00 0.00 N ATOM 288 CA GLY A 21 -0.051 -7.467 1.239 1.00 0.00 C ATOM 289 C GLY A 21 -0.325 -6.280 2.117 1.00 0.00 C ATOM 290 O GLY A 21 -1.491 -5.923 2.357 1.00 0.00 O ATOM 0 H GLY A 21 -1.844 -8.540 1.198 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.407 -8.254 1.838 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.674 -7.185 0.476 1.00 0.00 H new ATOM 294 N ASN A 22 0.735 -5.677 2.598 1.00 0.00 N ATOM 295 CA ASN A 22 0.651 -4.525 3.474 1.00 0.00 C ATOM 296 C ASN A 22 1.287 -3.349 2.793 1.00 0.00 C ATOM 297 O ASN A 22 2.242 -3.517 2.015 1.00 0.00 O ATOM 298 CB ASN A 22 1.375 -4.780 4.812 1.00 0.00 C ATOM 299 CG ASN A 22 0.773 -5.906 5.625 1.00 0.00 C ATOM 300 OD1 ASN A 22 -0.142 -5.692 6.411 1.00 0.00 O ATOM 301 ND2 ASN A 22 1.305 -7.091 5.481 1.00 0.00 N ATOM 0 H ASN A 22 1.690 -5.971 2.393 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.401 -4.330 3.685 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.422 -5.008 4.611 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.357 -3.866 5.405 1.00 0.00 H new ATOM 0 HD21 ASN A 22 0.959 -7.876 6.033 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.066 -7.231 4.816 1.00 0.00 H new ATOM 308 N CYS A 23 0.763 -2.184 3.061 1.00 0.00 N ATOM 309 CA CYS A 23 1.250 -0.947 2.494 1.00 0.00 C ATOM 310 C CYS A 23 2.578 -0.531 3.094 1.00 0.00 C ATOM 311 O CYS A 23 2.633 -0.028 4.231 1.00 0.00 O ATOM 312 CB CYS A 23 0.241 0.191 2.709 1.00 0.00 C ATOM 313 SG CYS A 23 -1.344 -0.004 1.849 1.00 0.00 S ATOM 0 H CYS A 23 -0.030 -2.061 3.691 1.00 0.00 H new ATOM 0 HA CYS A 23 1.385 -1.130 1.428 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.047 0.285 3.777 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.698 1.126 2.385 1.00 0.00 H new ATOM 318 N VAL A 24 3.639 -0.759 2.369 1.00 0.00 N ATOM 319 CA VAL A 24 4.918 -0.239 2.759 1.00 0.00 C ATOM 320 C VAL A 24 5.009 1.172 2.163 1.00 0.00 C ATOM 321 O VAL A 24 4.838 1.346 0.955 1.00 0.00 O ATOM 322 CB VAL A 24 6.117 -1.167 2.325 1.00 0.00 C ATOM 323 CG1 VAL A 24 6.136 -1.447 0.828 1.00 0.00 C ATOM 324 CG2 VAL A 24 7.452 -0.592 2.783 1.00 0.00 C ATOM 0 H VAL A 24 3.642 -1.302 1.505 1.00 0.00 H new ATOM 0 HA VAL A 24 5.001 -0.203 3.845 1.00 0.00 H new ATOM 0 HB VAL A 24 5.960 -2.124 2.823 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.983 -2.090 0.589 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.210 -1.944 0.539 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.229 -0.507 0.283 1.00 0.00 H new ATOM 0 HG21 VAL A 24 8.260 -1.253 2.469 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.596 0.393 2.338 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.457 -0.504 3.869 1.00 0.00 H new ATOM 334 N PRO A 25 5.165 2.207 2.996 1.00 0.00 N ATOM 335 CA PRO A 25 5.114 3.577 2.534 1.00 0.00 C ATOM 336 C PRO A 25 6.432 4.103 1.945 1.00 0.00 C ATOM 337 O PRO A 25 7.539 3.824 2.440 1.00 0.00 O ATOM 338 CB PRO A 25 4.722 4.352 3.785 1.00 0.00 C ATOM 339 CG PRO A 25 5.322 3.574 4.913 1.00 0.00 C ATOM 340 CD PRO A 25 5.393 2.131 4.457 1.00 0.00 C ATOM 0 HA PRO A 25 4.417 3.682 1.703 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.107 5.371 3.757 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.639 4.423 3.884 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.315 3.952 5.159 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.714 3.666 5.813 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.361 1.686 4.688 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.636 1.519 4.948 1.00 0.00 H new ATOM 348 N LEU A 26 6.291 4.868 0.903 1.00 0.00 N ATOM 349 CA LEU A 26 7.384 5.501 0.225 1.00 0.00 C ATOM 350 C LEU A 26 7.098 6.994 0.239 1.00 0.00 C ATOM 351 O LEU A 26 6.044 7.400 -0.224 1.00 0.00 O ATOM 352 CB LEU A 26 7.531 5.002 -1.239 1.00 0.00 C ATOM 353 CG LEU A 26 7.908 3.517 -1.480 1.00 0.00 C ATOM 354 CD1 LEU A 26 6.750 2.577 -1.219 1.00 0.00 C ATOM 355 CD2 LEU A 26 8.436 3.322 -2.886 1.00 0.00 C ATOM 0 H LEU A 26 5.383 5.075 0.488 1.00 0.00 H new ATOM 0 HA LEU A 26 8.321 5.261 0.728 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.587 5.192 -1.750 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.287 5.619 -1.725 1.00 0.00 H new ATOM 0 HG LEU A 26 8.693 3.270 -0.765 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.066 1.550 -1.402 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.426 2.678 -0.183 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.923 2.826 -1.884 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.695 2.274 -3.035 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.671 3.613 -3.606 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.323 3.939 -3.030 1.00 0.00 H new ATOM 367 N PRO A 27 8.017 7.807 0.789 1.00 0.00 N ATOM 368 CA PRO A 27 7.856 9.272 0.973 1.00 0.00 C ATOM 369 C PRO A 27 7.097 10.014 -0.144 1.00 0.00 C ATOM 370 O PRO A 27 6.109 10.699 0.121 1.00 0.00 O ATOM 371 CB PRO A 27 9.296 9.741 1.043 1.00 0.00 C ATOM 372 CG PRO A 27 9.972 8.648 1.779 1.00 0.00 C ATOM 373 CD PRO A 27 9.334 7.368 1.301 1.00 0.00 C ATOM 0 HA PRO A 27 7.240 9.485 1.847 1.00 0.00 H new ATOM 0 HB2 PRO A 27 9.722 9.882 0.050 1.00 0.00 H new ATOM 0 HB3 PRO A 27 9.384 10.693 1.566 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.044 8.648 1.580 1.00 0.00 H new ATOM 0 HG3 PRO A 27 9.848 8.767 2.855 1.00 0.00 H new ATOM 0 HD2 PRO A 27 9.928 6.890 0.522 1.00 0.00 H new ATOM 0 HD3 PRO A 27 9.229 6.645 2.110 1.00 0.00 H new ATOM 381 N PHE A 28 7.538 9.871 -1.374 1.00 0.00 N ATOM 382 CA PHE A 28 6.903 10.581 -2.468 1.00 0.00 C ATOM 383 C PHE A 28 6.149 9.682 -3.421 1.00 0.00 C ATOM 384 O PHE A 28 5.348 10.148 -4.232 1.00 0.00 O ATOM 385 CB PHE A 28 7.867 11.520 -3.189 1.00 0.00 C ATOM 386 CG PHE A 28 9.192 10.940 -3.595 1.00 0.00 C ATOM 387 CD1 PHE A 28 9.351 10.314 -4.813 1.00 0.00 C ATOM 388 CD2 PHE A 28 10.289 11.047 -2.756 1.00 0.00 C ATOM 389 CE1 PHE A 28 10.577 9.801 -5.186 1.00 0.00 C ATOM 390 CE2 PHE A 28 11.512 10.535 -3.123 1.00 0.00 C ATOM 391 CZ PHE A 28 11.656 9.912 -4.339 1.00 0.00 C ATOM 0 H PHE A 28 8.323 9.278 -1.643 1.00 0.00 H new ATOM 0 HA PHE A 28 6.142 11.207 -2.003 1.00 0.00 H new ATOM 0 HB2 PHE A 28 7.371 11.896 -4.084 1.00 0.00 H new ATOM 0 HB3 PHE A 28 8.054 12.378 -2.543 1.00 0.00 H new ATOM 0 HD1 PHE A 28 8.508 10.224 -5.482 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.183 11.539 -1.801 1.00 0.00 H new ATOM 0 HE1 PHE A 28 10.689 9.312 -6.143 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.357 10.623 -2.457 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.615 9.510 -4.630 1.00 0.00 H new ATOM 401 N LEU A 29 6.404 8.416 -3.343 1.00 0.00 N ATOM 402 CA LEU A 29 5.633 7.452 -4.145 1.00 0.00 C ATOM 403 C LEU A 29 4.288 7.142 -3.521 1.00 0.00 C ATOM 404 O LEU A 29 3.330 6.867 -4.224 1.00 0.00 O ATOM 405 CB LEU A 29 6.383 6.142 -4.464 1.00 0.00 C ATOM 406 CG LEU A 29 7.340 6.136 -5.665 1.00 0.00 C ATOM 407 CD1 LEU A 29 6.637 6.591 -6.929 1.00 0.00 C ATOM 408 CD2 LEU A 29 8.578 6.953 -5.409 1.00 0.00 C ATOM 0 H LEU A 29 7.124 8.005 -2.749 1.00 0.00 H new ATOM 0 HA LEU A 29 5.478 7.959 -5.098 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.954 5.860 -3.580 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.639 5.362 -4.625 1.00 0.00 H new ATOM 0 HG LEU A 29 7.662 5.105 -5.809 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.340 6.576 -7.762 1.00 0.00 H new ATOM 0 HD12 LEU A 29 5.805 5.920 -7.144 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.260 7.604 -6.791 1.00 0.00 H new ATOM 0 HD21 LEU A 29 9.224 6.919 -6.286 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.296 7.986 -5.206 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.111 6.546 -4.550 1.00 0.00 H new ATOM 420 N GLY A 30 4.218 7.210 -2.218 1.00 0.00 N ATOM 421 CA GLY A 30 3.000 6.920 -1.525 1.00 0.00 C ATOM 422 C GLY A 30 3.158 5.692 -0.674 1.00 0.00 C ATOM 423 O GLY A 30 3.719 5.749 0.423 1.00 0.00 O ATOM 0 H GLY A 30 5.000 7.466 -1.615 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.719 7.768 -0.901 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.193 6.771 -2.243 1.00 0.00 H new ATOM 427 N GLY A 31 2.707 4.598 -1.166 1.00 0.00 N ATOM 428 CA GLY A 31 2.830 3.353 -0.475 1.00 0.00 C ATOM 429 C GLY A 31 2.402 2.267 -1.379 1.00 0.00 C ATOM 430 O GLY A 31 1.573 2.508 -2.234 1.00 0.00 O ATOM 0 H GLY A 31 2.236 4.533 -2.068 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.861 3.197 -0.158 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.217 3.359 0.426 1.00 0.00 H new ATOM 434 N VAL A 32 2.972 1.105 -1.248 1.00 0.00 N ATOM 435 CA VAL A 32 2.608 -0.007 -2.123 1.00 0.00 C ATOM 436 C VAL A 32 2.309 -1.260 -1.331 1.00 0.00 C ATOM 437 O VAL A 32 2.897 -1.497 -0.263 1.00 0.00 O ATOM 438 CB VAL A 32 3.689 -0.325 -3.219 1.00 0.00 C ATOM 439 CG1 VAL A 32 3.838 0.817 -4.214 1.00 0.00 C ATOM 440 CG2 VAL A 32 5.038 -0.670 -2.603 1.00 0.00 C ATOM 0 H VAL A 32 3.687 0.888 -0.554 1.00 0.00 H new ATOM 0 HA VAL A 32 1.707 0.322 -2.641 1.00 0.00 H new ATOM 0 HB VAL A 32 3.332 -1.201 -3.760 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.594 0.558 -4.955 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.885 0.991 -4.714 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.141 1.722 -3.687 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.756 -0.883 -3.395 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.393 0.172 -2.009 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.933 -1.547 -1.964 1.00 0.00 H new ATOM 450 N CYS A 33 1.375 -2.026 -1.832 1.00 0.00 N ATOM 451 CA CYS A 33 1.008 -3.293 -1.241 1.00 0.00 C ATOM 452 C CYS A 33 2.047 -4.329 -1.566 1.00 0.00 C ATOM 453 O CYS A 33 2.270 -4.643 -2.731 1.00 0.00 O ATOM 454 CB CYS A 33 -0.337 -3.744 -1.771 1.00 0.00 C ATOM 455 SG CYS A 33 -1.682 -2.626 -1.347 1.00 0.00 S ATOM 0 H CYS A 33 0.842 -1.789 -2.668 1.00 0.00 H new ATOM 0 HA CYS A 33 0.945 -3.170 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.280 -3.837 -2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.561 -4.736 -1.378 1.00 0.00 H new ATOM 460 N ALA A 34 2.697 -4.836 -0.568 1.00 0.00 N ATOM 461 CA ALA A 34 3.706 -5.823 -0.776 1.00 0.00 C ATOM 462 C ALA A 34 3.636 -6.855 0.318 1.00 0.00 C ATOM 463 O ALA A 34 3.194 -6.554 1.434 1.00 0.00 O ATOM 464 CB ALA A 34 5.078 -5.167 -0.827 1.00 0.00 C ATOM 0 H ALA A 34 2.545 -4.580 0.407 1.00 0.00 H new ATOM 0 HA ALA A 34 3.538 -6.321 -1.731 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.840 -5.930 -0.986 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.107 -4.448 -1.646 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.271 -4.652 0.114 1.00 0.00 H new ATOM 470 N VAL A 35 3.997 -8.060 -0.012 1.00 0.00 N ATOM 471 CA VAL A 35 4.044 -9.143 0.922 1.00 0.00 C ATOM 472 C VAL A 35 5.235 -10.043 0.599 1.00 0.00 C ATOM 473 O VAL A 35 6.245 -9.988 1.331 1.00 0.00 O ATOM 474 CB VAL A 35 2.687 -9.930 1.015 1.00 0.00 C ATOM 475 CG1 VAL A 35 2.178 -10.402 -0.343 1.00 0.00 C ATOM 476 CG2 VAL A 35 2.789 -11.091 1.996 1.00 0.00 C ATOM 477 OXT VAL A 35 5.230 -10.715 -0.449 1.00 0.00 O ATOM 0 H VAL A 35 4.273 -8.322 -0.959 1.00 0.00 H new ATOM 0 HA VAL A 35 4.189 -8.730 1.920 1.00 0.00 H new ATOM 0 HB VAL A 35 1.948 -9.223 1.393 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.238 -10.939 -0.213 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.017 -9.540 -0.991 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.914 -11.065 -0.797 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.835 -11.616 2.039 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.567 -11.779 1.666 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.038 -10.710 2.986 1.00 0.00 H new TER 487 VAL A 35