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+ -151:sc= 0.11 (180deg=0.00202) USER MOD Single : A 6 GLN : amide:sc= 1.04 K(o=1,f=-6!) USER MOD Single : A 10 ASN : amide:sc= -0.175 K(o=-0.18,f=-1.6) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -2.09 K(o=-2.1,f=-11!) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.162 -1.870 -2.611 1.00 0.00 N ATOM 2 CA CYS A 1 -8.817 -2.207 -2.179 1.00 0.00 C ATOM 3 C CYS A 1 -7.919 -2.386 -3.395 1.00 0.00 C ATOM 4 O CYS A 1 -8.401 -2.701 -4.478 1.00 0.00 O ATOM 5 CB CYS A 1 -8.839 -3.471 -1.312 1.00 0.00 C ATOM 6 SG CYS A 1 -9.494 -4.972 -2.129 1.00 0.00 S ATOM 0 H1 CYS A 1 -10.626 -1.291 -1.882 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.117 -1.334 -3.501 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.708 -2.743 -2.760 1.00 0.00 H new ATOM 0 HA CYS A 1 -8.416 -1.395 -1.572 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -7.824 -3.676 -0.973 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.438 -3.271 -0.423 1.00 0.00 H new ATOM 13 N VAL A 2 -6.636 -2.151 -3.230 1.00 0.00 N ATOM 14 CA VAL A 2 -5.686 -2.292 -4.311 1.00 0.00 C ATOM 15 C VAL A 2 -4.828 -3.529 -4.132 1.00 0.00 C ATOM 16 O VAL A 2 -4.827 -4.162 -3.063 1.00 0.00 O ATOM 17 CB VAL A 2 -4.822 -1.023 -4.524 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.690 0.112 -5.023 1.00 0.00 C ATOM 19 CG2 VAL A 2 -4.111 -0.611 -3.247 1.00 0.00 C ATOM 0 H VAL A 2 -6.223 -1.857 -2.345 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.270 -2.418 -5.223 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.061 -1.256 -5.269 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.077 1.001 -5.171 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.152 -0.172 -5.969 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.467 0.325 -4.289 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.515 0.282 -3.434 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.848 -0.399 -2.472 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.459 -1.420 -2.916 1.00 0.00 H new ATOM 29 N LEU A 3 -4.125 -3.881 -5.171 1.00 0.00 N ATOM 30 CA LEU A 3 -3.388 -5.111 -5.214 1.00 0.00 C ATOM 31 C LEU A 3 -1.885 -4.858 -5.104 1.00 0.00 C ATOM 32 O LEU A 3 -1.449 -3.709 -5.090 1.00 0.00 O ATOM 33 CB LEU A 3 -3.700 -5.851 -6.515 1.00 0.00 C ATOM 34 CG LEU A 3 -5.187 -5.974 -6.910 1.00 0.00 C ATOM 35 CD1 LEU A 3 -5.316 -6.637 -8.259 1.00 0.00 C ATOM 36 CD2 LEU A 3 -5.978 -6.754 -5.875 1.00 0.00 C ATOM 0 H LEU A 3 -4.047 -3.318 -6.018 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.690 -5.723 -4.364 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.174 -5.347 -7.326 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.284 -6.856 -6.442 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.599 -4.966 -6.960 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.370 -6.718 -8.526 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.797 -6.040 -9.009 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.875 -7.633 -8.219 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.020 -6.820 -6.187 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.563 -7.758 -5.781 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.919 -6.245 -4.913 1.00 0.00 H new ATOM 48 N ILE A 4 -1.100 -5.927 -5.049 1.00 0.00 N ATOM 49 CA ILE A 4 0.357 -5.820 -4.918 1.00 0.00 C ATOM 50 C ILE A 4 0.995 -5.078 -6.094 1.00 0.00 C ATOM 51 O ILE A 4 0.640 -5.291 -7.260 1.00 0.00 O ATOM 52 CB ILE A 4 1.051 -7.192 -4.705 1.00 0.00 C ATOM 53 CG1 ILE A 4 0.677 -8.188 -5.821 1.00 0.00 C ATOM 54 CG2 ILE A 4 0.709 -7.745 -3.330 1.00 0.00 C ATOM 55 CD1 ILE A 4 1.369 -9.534 -5.716 1.00 0.00 C ATOM 0 H ILE A 4 -1.446 -6.886 -5.093 1.00 0.00 H new ATOM 0 HA ILE A 4 0.519 -5.230 -4.016 1.00 0.00 H new ATOM 0 HB ILE A 4 2.130 -7.044 -4.756 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.401 -8.345 -5.805 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.920 -7.742 -6.786 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.201 -8.708 -3.192 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.050 -7.050 -2.563 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.370 -7.875 -3.248 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.049 -10.173 -6.539 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.449 -9.393 -5.765 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.107 -10.005 -4.769 1.00 0.00 H new ATOM 67 N GLY A 5 1.896 -4.180 -5.773 1.00 0.00 N ATOM 68 CA GLY A 5 2.576 -3.384 -6.775 1.00 0.00 C ATOM 69 C GLY A 5 1.817 -2.116 -7.128 1.00 0.00 C ATOM 70 O GLY A 5 2.363 -1.210 -7.776 1.00 0.00 O ATOM 0 H GLY A 5 2.180 -3.979 -4.814 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.569 -3.119 -6.411 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.716 -3.982 -7.676 1.00 0.00 H new ATOM 74 N GLN A 6 0.571 -2.040 -6.714 1.00 0.00 N ATOM 75 CA GLN A 6 -0.234 -0.860 -6.922 1.00 0.00 C ATOM 76 C GLN A 6 -0.034 0.025 -5.717 1.00 0.00 C ATOM 77 O GLN A 6 0.249 -0.475 -4.614 1.00 0.00 O ATOM 78 CB GLN A 6 -1.708 -1.233 -7.099 1.00 0.00 C ATOM 79 CG GLN A 6 -1.947 -2.204 -8.253 1.00 0.00 C ATOM 80 CD GLN A 6 -3.412 -2.529 -8.490 1.00 0.00 C ATOM 81 OE1 GLN A 6 -4.227 -2.521 -7.572 1.00 0.00 O ATOM 82 NE2 GLN A 6 -3.752 -2.830 -9.716 1.00 0.00 N ATOM 0 H GLN A 6 0.089 -2.794 -6.225 1.00 0.00 H new ATOM 0 HA GLN A 6 0.066 -0.339 -7.831 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.077 -1.678 -6.175 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.288 -0.326 -7.269 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.527 -1.780 -9.165 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.407 -3.130 -8.054 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.049 -2.827 -10.455 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.720 -3.068 -9.933 1.00 0.00 H new ATOM 91 N ARG A 7 -0.159 1.314 -5.903 1.00 0.00 N ATOM 92 CA ARG A 7 0.162 2.230 -4.836 1.00 0.00 C ATOM 93 C ARG A 7 -1.018 2.433 -3.924 1.00 0.00 C ATOM 94 O ARG A 7 -2.172 2.419 -4.361 1.00 0.00 O ATOM 95 CB ARG A 7 0.710 3.568 -5.355 1.00 0.00 C ATOM 96 CG ARG A 7 -0.271 4.434 -6.120 1.00 0.00 C ATOM 97 CD ARG A 7 0.408 5.708 -6.567 1.00 0.00 C ATOM 98 NE ARG A 7 -0.493 6.625 -7.262 1.00 0.00 N ATOM 99 CZ ARG A 7 -0.084 7.633 -8.048 1.00 0.00 C ATOM 100 NH1 ARG A 7 1.208 7.741 -8.372 1.00 0.00 N ATOM 101 NH2 ARG A 7 -0.971 8.503 -8.545 1.00 0.00 N ATOM 0 H ARG A 7 -0.476 1.750 -6.769 1.00 0.00 H new ATOM 0 HA ARG A 7 0.963 1.773 -4.255 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.083 4.140 -4.505 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.564 3.363 -6.001 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.651 3.891 -6.985 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.129 4.670 -5.490 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.830 6.212 -5.697 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.240 5.457 -7.225 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.497 6.490 -7.142 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.880 7.058 -8.022 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.522 8.506 -8.969 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.962 8.401 -8.327 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.656 9.268 -9.142 1.00 0.00 H new ATOM 115 N CYS A 8 -0.727 2.619 -2.689 1.00 0.00 N ATOM 116 CA CYS A 8 -1.719 2.721 -1.666 1.00 0.00 C ATOM 117 C CYS A 8 -1.328 3.820 -0.700 1.00 0.00 C ATOM 118 O CYS A 8 -0.298 4.476 -0.886 1.00 0.00 O ATOM 119 CB CYS A 8 -1.823 1.378 -0.933 1.00 0.00 C ATOM 120 SG CYS A 8 -0.266 0.831 -0.169 1.00 0.00 S ATOM 0 H CYS A 8 0.229 2.708 -2.346 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.687 2.963 -2.104 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.588 1.456 -0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.158 0.616 -1.637 1.00 0.00 H new ATOM 125 N ASP A 9 -2.170 4.074 0.256 1.00 0.00 N ATOM 126 CA ASP A 9 -1.902 5.000 1.324 1.00 0.00 C ATOM 127 C ASP A 9 -2.701 4.532 2.500 1.00 0.00 C ATOM 128 O ASP A 9 -3.923 4.470 2.441 1.00 0.00 O ATOM 129 CB ASP A 9 -2.312 6.417 0.960 1.00 0.00 C ATOM 130 CG ASP A 9 -1.897 7.429 2.006 1.00 0.00 C ATOM 131 OD1 ASP A 9 -2.671 7.707 2.953 1.00 0.00 O ATOM 132 OD2 ASP A 9 -0.798 8.001 1.890 1.00 0.00 O ATOM 0 H ASP A 9 -3.088 3.633 0.320 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.833 5.026 1.536 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.866 6.686 0.002 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.394 6.457 0.830 1.00 0.00 H new ATOM 137 N ASN A 10 -2.005 4.179 3.540 1.00 0.00 N ATOM 138 CA ASN A 10 -2.584 3.569 4.745 1.00 0.00 C ATOM 139 C ASN A 10 -3.657 4.407 5.390 1.00 0.00 C ATOM 140 O ASN A 10 -4.652 3.877 5.870 1.00 0.00 O ATOM 141 CB ASN A 10 -1.499 3.251 5.788 1.00 0.00 C ATOM 142 CG ASN A 10 -0.570 2.132 5.379 1.00 0.00 C ATOM 143 OD1 ASN A 10 -0.838 0.970 5.647 1.00 0.00 O ATOM 144 ND2 ASN A 10 0.538 2.458 4.758 1.00 0.00 N ATOM 0 H ASN A 10 -0.994 4.302 3.595 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.051 2.647 4.400 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.911 4.150 5.972 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.980 2.986 6.730 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.202 1.733 4.486 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.736 3.436 4.547 1.00 0.00 H new ATOM 151 N ASP A 11 -3.468 5.694 5.416 1.00 0.00 N ATOM 152 CA ASP A 11 -4.400 6.560 6.107 1.00 0.00 C ATOM 153 C ASP A 11 -5.502 7.089 5.224 1.00 0.00 C ATOM 154 O ASP A 11 -6.680 7.035 5.589 1.00 0.00 O ATOM 155 CB ASP A 11 -3.691 7.704 6.822 1.00 0.00 C ATOM 156 CG ASP A 11 -2.907 7.258 8.031 1.00 0.00 C ATOM 157 OD1 ASP A 11 -1.739 6.844 7.886 1.00 0.00 O ATOM 158 OD2 ASP A 11 -3.444 7.324 9.172 1.00 0.00 O ATOM 0 H ASP A 11 -2.684 6.172 4.972 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.876 5.926 6.855 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.017 8.198 6.122 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.430 8.444 7.129 1.00 0.00 H new ATOM 163 N ARG A 12 -5.146 7.583 4.073 1.00 0.00 N ATOM 164 CA ARG A 12 -6.109 8.240 3.207 1.00 0.00 C ATOM 165 C ARG A 12 -6.787 7.280 2.257 1.00 0.00 C ATOM 166 O ARG A 12 -7.950 7.465 1.894 1.00 0.00 O ATOM 167 CB ARG A 12 -5.425 9.347 2.426 1.00 0.00 C ATOM 168 CG ARG A 12 -4.851 10.436 3.303 1.00 0.00 C ATOM 169 CD ARG A 12 -3.954 11.352 2.517 1.00 0.00 C ATOM 170 NE ARG A 12 -2.780 10.640 1.994 1.00 0.00 N ATOM 171 CZ ARG A 12 -1.840 11.181 1.216 1.00 0.00 C ATOM 172 NH1 ARG A 12 -1.971 12.426 0.787 1.00 0.00 N ATOM 173 NH2 ARG A 12 -0.785 10.460 0.860 1.00 0.00 N ATOM 0 H ARG A 12 -4.196 7.548 3.703 1.00 0.00 H new ATOM 0 HA ARG A 12 -6.886 8.659 3.846 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.625 8.916 1.825 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.141 9.789 1.733 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.662 11.012 3.749 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.289 9.988 4.123 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.514 11.789 1.690 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.628 12.176 3.152 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.675 9.657 2.245 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.791 12.973 1.051 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.252 12.839 0.193 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.694 9.496 1.181 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.064 10.870 0.266 1.00 0.00 H new ATOM 187 N GLY A 13 -6.083 6.245 1.894 1.00 0.00 N ATOM 188 CA GLY A 13 -6.565 5.316 0.912 1.00 0.00 C ATOM 189 C GLY A 13 -5.880 5.580 -0.415 1.00 0.00 C ATOM 190 O GLY A 13 -5.356 6.685 -0.622 1.00 0.00 O ATOM 0 H GLY A 13 -5.161 6.022 2.270 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.370 4.294 1.237 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.645 5.415 0.802 1.00 0.00 H new ATOM 194 N PRO A 14 -5.863 4.628 -1.346 1.00 0.00 N ATOM 195 CA PRO A 14 -6.500 3.322 -1.180 1.00 0.00 C ATOM 196 C PRO A 14 -5.644 2.369 -0.340 1.00 0.00 C ATOM 197 O PRO A 14 -4.489 2.642 -0.064 1.00 0.00 O ATOM 198 CB PRO A 14 -6.599 2.820 -2.614 1.00 0.00 C ATOM 199 CG PRO A 14 -5.423 3.411 -3.300 1.00 0.00 C ATOM 200 CD PRO A 14 -5.195 4.750 -2.657 1.00 0.00 C ATOM 0 HA PRO A 14 -7.455 3.383 -0.659 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.576 1.731 -2.655 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.531 3.137 -3.081 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.547 2.772 -3.191 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.608 3.518 -4.369 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.132 4.965 -2.546 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.623 5.557 -3.251 1.00 0.00 H new ATOM 208 N ARG A 15 -6.226 1.287 0.072 1.00 0.00 N ATOM 209 CA ARG A 15 -5.543 0.292 0.877 1.00 0.00 C ATOM 210 C ARG A 15 -5.579 -1.050 0.174 1.00 0.00 C ATOM 211 O ARG A 15 -6.442 -1.292 -0.656 1.00 0.00 O ATOM 212 CB ARG A 15 -6.183 0.217 2.257 1.00 0.00 C ATOM 213 CG ARG A 15 -5.927 1.456 3.104 1.00 0.00 C ATOM 214 CD ARG A 15 -6.681 1.401 4.409 1.00 0.00 C ATOM 215 NE ARG A 15 -8.130 1.462 4.203 1.00 0.00 N ATOM 216 CZ ARG A 15 -9.060 1.125 5.108 1.00 0.00 C ATOM 217 NH1 ARG A 15 -8.706 0.666 6.303 1.00 0.00 N ATOM 218 NH2 ARG A 15 -10.345 1.242 4.809 1.00 0.00 N ATOM 0 H ARG A 15 -7.197 1.056 -0.136 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.499 0.576 1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.258 0.077 2.145 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.800 -0.659 2.781 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.859 1.547 3.303 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.224 2.345 2.548 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.427 0.482 4.937 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.369 2.230 5.044 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.459 1.788 3.294 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.719 0.567 6.539 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -9.421 0.412 6.984 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.626 1.588 3.891 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.054 0.986 5.496 1.00 0.00 H new ATOM 232 N CYS A 16 -4.636 -1.893 0.507 1.00 0.00 N ATOM 233 CA CYS A 16 -4.430 -3.203 -0.111 1.00 0.00 C ATOM 234 C CYS A 16 -5.523 -4.159 0.261 1.00 0.00 C ATOM 235 O CYS A 16 -6.108 -4.056 1.334 1.00 0.00 O ATOM 236 CB CYS A 16 -3.127 -3.750 0.411 1.00 0.00 C ATOM 237 SG CYS A 16 -1.762 -2.581 0.263 1.00 0.00 S ATOM 0 H CYS A 16 -3.959 -1.690 1.242 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.425 -3.091 -1.195 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.249 -4.027 1.458 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.878 -4.661 -0.133 1.00 0.00 H new ATOM 242 N CYS A 17 -5.823 -5.079 -0.640 1.00 0.00 N ATOM 243 CA CYS A 17 -6.786 -6.112 -0.348 1.00 0.00 C ATOM 244 C CYS A 17 -6.185 -7.032 0.709 1.00 0.00 C ATOM 245 O CYS A 17 -4.967 -7.258 0.730 1.00 0.00 O ATOM 246 CB CYS A 17 -7.142 -6.880 -1.626 1.00 0.00 C ATOM 247 SG CYS A 17 -7.856 -5.846 -2.959 1.00 0.00 S ATOM 0 H CYS A 17 -5.413 -5.127 -1.573 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.711 -5.680 0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.244 -7.368 -2.004 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.852 -7.668 -1.375 1.00 0.00 H new ATOM 252 N SER A 18 -7.048 -7.507 1.601 1.00 0.00 N ATOM 253 CA SER A 18 -6.692 -8.271 2.796 1.00 0.00 C ATOM 254 C SER A 18 -5.826 -9.510 2.485 1.00 0.00 C ATOM 255 O SER A 18 -5.054 -9.955 3.332 1.00 0.00 O ATOM 256 CB SER A 18 -7.988 -8.658 3.549 1.00 0.00 C ATOM 257 OG SER A 18 -7.731 -9.173 4.845 1.00 0.00 O ATOM 0 H SER A 18 -8.054 -7.366 1.510 1.00 0.00 H new ATOM 0 HA SER A 18 -6.072 -7.638 3.431 1.00 0.00 H new ATOM 0 HB2 SER A 18 -8.632 -7.782 3.631 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.534 -9.402 2.968 1.00 0.00 H new ATOM 0 HG SER A 18 -8.579 -9.401 5.280 1.00 0.00 H new ATOM 263 N GLY A 19 -5.946 -10.048 1.282 1.00 0.00 N ATOM 264 CA GLY A 19 -5.140 -11.187 0.898 1.00 0.00 C ATOM 265 C GLY A 19 -4.066 -10.816 -0.110 1.00 0.00 C ATOM 266 O GLY A 19 -3.496 -11.685 -0.778 1.00 0.00 O ATOM 0 H GLY A 19 -6.589 -9.716 0.563 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.672 -11.614 1.785 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.783 -11.959 0.474 1.00 0.00 H new ATOM 270 N GLN A 20 -3.791 -9.534 -0.232 1.00 0.00 N ATOM 271 CA GLN A 20 -2.797 -9.043 -1.167 1.00 0.00 C ATOM 272 C GLN A 20 -1.457 -8.783 -0.524 1.00 0.00 C ATOM 273 O GLN A 20 -0.496 -9.501 -0.783 1.00 0.00 O ATOM 274 CB GLN A 20 -3.299 -7.817 -1.950 1.00 0.00 C ATOM 275 CG GLN A 20 -4.111 -8.190 -3.173 1.00 0.00 C ATOM 276 CD GLN A 20 -3.285 -8.961 -4.202 1.00 0.00 C ATOM 277 OE1 GLN A 20 -2.625 -8.369 -5.058 1.00 0.00 O ATOM 278 NE2 GLN A 20 -3.343 -10.261 -4.160 1.00 0.00 N ATOM 0 H GLN A 20 -4.249 -8.803 0.313 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.639 -9.848 -1.885 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.907 -7.196 -1.292 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.445 -7.214 -2.258 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.965 -8.795 -2.869 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.508 -7.285 -3.633 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.898 -10.724 -3.440 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.834 -10.817 -4.847 1.00 0.00 H new ATOM 287 N GLY A 21 -1.391 -7.799 0.321 1.00 0.00 N ATOM 288 CA GLY A 21 -0.140 -7.448 0.924 1.00 0.00 C ATOM 289 C GLY A 21 -0.324 -6.369 1.921 1.00 0.00 C ATOM 290 O GLY A 21 -1.458 -5.914 2.144 1.00 0.00 O ATOM 0 H GLY A 21 -2.185 -7.227 0.608 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.296 -8.324 1.405 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.562 -7.124 0.155 1.00 0.00 H new ATOM 294 N ASN A 22 0.742 -5.958 2.519 1.00 0.00 N ATOM 295 CA ASN A 22 0.721 -4.882 3.468 1.00 0.00 C ATOM 296 C ASN A 22 1.028 -3.607 2.723 1.00 0.00 C ATOM 297 O ASN A 22 1.866 -3.612 1.809 1.00 0.00 O ATOM 298 CB ASN A 22 1.779 -5.107 4.557 1.00 0.00 C ATOM 299 CG ASN A 22 1.764 -4.039 5.642 1.00 0.00 C ATOM 300 OD1 ASN A 22 0.714 -3.477 5.974 1.00 0.00 O ATOM 301 ND2 ASN A 22 2.912 -3.750 6.196 1.00 0.00 N ATOM 0 H ASN A 22 1.667 -6.360 2.365 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.256 -4.827 3.948 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.617 -6.083 5.015 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.766 -5.132 4.095 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.961 -3.041 6.927 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.759 -4.234 5.897 1.00 0.00 H new ATOM 308 N CYS A 23 0.341 -2.552 3.057 1.00 0.00 N ATOM 309 CA CYS A 23 0.581 -1.274 2.439 1.00 0.00 C ATOM 310 C CYS A 23 1.803 -0.655 3.087 1.00 0.00 C ATOM 311 O CYS A 23 1.731 -0.100 4.194 1.00 0.00 O ATOM 312 CB CYS A 23 -0.646 -0.359 2.593 1.00 0.00 C ATOM 313 SG CYS A 23 -0.489 1.275 1.794 1.00 0.00 S ATOM 0 H CYS A 23 -0.397 -2.550 3.761 1.00 0.00 H new ATOM 0 HA CYS A 23 0.757 -1.403 1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.516 -0.868 2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.840 -0.211 3.655 1.00 0.00 H new ATOM 318 N VAL A 24 2.927 -0.797 2.445 1.00 0.00 N ATOM 319 CA VAL A 24 4.153 -0.269 2.962 1.00 0.00 C ATOM 320 C VAL A 24 4.291 1.141 2.435 1.00 0.00 C ATOM 321 O VAL A 24 4.300 1.341 1.223 1.00 0.00 O ATOM 322 CB VAL A 24 5.375 -1.092 2.507 1.00 0.00 C ATOM 323 CG1 VAL A 24 6.635 -0.630 3.231 1.00 0.00 C ATOM 324 CG2 VAL A 24 5.147 -2.585 2.693 1.00 0.00 C ATOM 0 H VAL A 24 3.018 -1.281 1.552 1.00 0.00 H new ATOM 0 HA VAL A 24 4.123 -0.302 4.051 1.00 0.00 H new ATOM 0 HB VAL A 24 5.514 -0.919 1.440 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.486 -1.223 2.896 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.817 0.422 3.010 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.505 -0.758 4.306 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.030 -3.132 2.361 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.963 -2.797 3.746 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.284 -2.897 2.105 1.00 0.00 H new ATOM 334 N PRO A 25 4.364 2.131 3.315 1.00 0.00 N ATOM 335 CA PRO A 25 4.418 3.523 2.916 1.00 0.00 C ATOM 336 C PRO A 25 5.709 3.888 2.190 1.00 0.00 C ATOM 337 O PRO A 25 6.807 3.423 2.537 1.00 0.00 O ATOM 338 CB PRO A 25 4.297 4.309 4.226 1.00 0.00 C ATOM 339 CG PRO A 25 3.920 3.305 5.259 1.00 0.00 C ATOM 340 CD PRO A 25 4.418 1.981 4.761 1.00 0.00 C ATOM 0 HA PRO A 25 3.624 3.750 2.204 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.238 4.798 4.479 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.543 5.092 4.146 1.00 0.00 H new ATOM 0 HG2 PRO A 25 4.367 3.551 6.222 1.00 0.00 H new ATOM 0 HG3 PRO A 25 2.840 3.284 5.405 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.431 1.775 5.107 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.790 1.159 5.105 1.00 0.00 H new ATOM 348 N LEU A 26 5.561 4.721 1.201 1.00 0.00 N ATOM 349 CA LEU A 26 6.650 5.179 0.390 1.00 0.00 C ATOM 350 C LEU A 26 6.759 6.681 0.512 1.00 0.00 C ATOM 351 O LEU A 26 5.721 7.356 0.634 1.00 0.00 O ATOM 352 CB LEU A 26 6.445 4.794 -1.078 1.00 0.00 C ATOM 353 CG LEU A 26 6.447 3.306 -1.404 1.00 0.00 C ATOM 354 CD1 LEU A 26 6.154 3.098 -2.876 1.00 0.00 C ATOM 355 CD2 LEU A 26 7.783 2.670 -1.035 1.00 0.00 C ATOM 0 H LEU A 26 4.658 5.110 0.930 1.00 0.00 H new ATOM 0 HA LEU A 26 7.568 4.706 0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.495 5.213 -1.410 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.228 5.272 -1.667 1.00 0.00 H new ATOM 0 HG LEU A 26 5.668 2.823 -0.815 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.157 2.031 -3.100 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.176 3.516 -3.115 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.918 3.597 -3.473 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.759 1.608 -1.277 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.583 3.153 -1.596 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.963 2.795 0.033 1.00 0.00 H new ATOM 367 N PRO A 27 8.000 7.213 0.496 1.00 0.00 N ATOM 368 CA PRO A 27 8.303 8.647 0.676 1.00 0.00 C ATOM 369 C PRO A 27 7.333 9.603 -0.029 1.00 0.00 C ATOM 370 O PRO A 27 6.706 10.439 0.613 1.00 0.00 O ATOM 371 CB PRO A 27 9.704 8.773 0.084 1.00 0.00 C ATOM 372 CG PRO A 27 10.346 7.462 0.373 1.00 0.00 C ATOM 373 CD PRO A 27 9.246 6.428 0.318 1.00 0.00 C ATOM 0 HA PRO A 27 8.216 8.934 1.724 1.00 0.00 H new ATOM 0 HB2 PRO A 27 9.667 8.970 -0.987 1.00 0.00 H new ATOM 0 HB3 PRO A 27 10.256 9.595 0.540 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.124 7.241 -0.358 1.00 0.00 H new ATOM 0 HG3 PRO A 27 10.823 7.470 1.353 1.00 0.00 H new ATOM 0 HD2 PRO A 27 9.248 5.894 -0.632 1.00 0.00 H new ATOM 0 HD3 PRO A 27 9.362 5.681 1.103 1.00 0.00 H new ATOM 381 N PHE A 28 7.192 9.465 -1.330 1.00 0.00 N ATOM 382 CA PHE A 28 6.332 10.362 -2.081 1.00 0.00 C ATOM 383 C PHE A 28 5.191 9.653 -2.782 1.00 0.00 C ATOM 384 O PHE A 28 4.154 10.248 -3.053 1.00 0.00 O ATOM 385 CB PHE A 28 7.139 11.242 -3.042 1.00 0.00 C ATOM 386 CG PHE A 28 8.118 10.518 -3.938 1.00 0.00 C ATOM 387 CD1 PHE A 28 7.718 9.991 -5.152 1.00 0.00 C ATOM 388 CD2 PHE A 28 9.448 10.390 -3.565 1.00 0.00 C ATOM 389 CE1 PHE A 28 8.620 9.348 -5.975 1.00 0.00 C ATOM 390 CE2 PHE A 28 10.355 9.751 -4.383 1.00 0.00 C ATOM 391 CZ PHE A 28 9.941 9.229 -5.589 1.00 0.00 C ATOM 0 H PHE A 28 7.656 8.748 -1.888 1.00 0.00 H new ATOM 0 HA PHE A 28 5.863 11.018 -1.347 1.00 0.00 H new ATOM 0 HB2 PHE A 28 6.441 11.794 -3.671 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.689 11.977 -2.455 1.00 0.00 H new ATOM 0 HD1 PHE A 28 6.687 10.084 -5.460 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.777 10.797 -2.620 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.294 8.938 -6.920 1.00 0.00 H new ATOM 0 HE2 PHE A 28 11.387 9.660 -4.079 1.00 0.00 H new ATOM 0 HZ PHE A 28 10.649 8.727 -6.232 1.00 0.00 H new ATOM 401 N LEU A 29 5.364 8.384 -3.054 1.00 0.00 N ATOM 402 CA LEU A 29 4.309 7.606 -3.712 1.00 0.00 C ATOM 403 C LEU A 29 3.217 7.159 -2.735 1.00 0.00 C ATOM 404 O LEU A 29 2.274 6.460 -3.121 1.00 0.00 O ATOM 405 CB LEU A 29 4.869 6.405 -4.486 1.00 0.00 C ATOM 406 CG LEU A 29 5.766 6.723 -5.690 1.00 0.00 C ATOM 407 CD1 LEU A 29 6.213 5.439 -6.368 1.00 0.00 C ATOM 408 CD2 LEU A 29 5.045 7.627 -6.688 1.00 0.00 C ATOM 0 H LEU A 29 6.212 7.859 -2.838 1.00 0.00 H new ATOM 0 HA LEU A 29 3.848 8.281 -4.434 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.437 5.787 -3.791 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.030 5.803 -4.835 1.00 0.00 H new ATOM 0 HG LEU A 29 6.646 7.254 -5.326 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.849 5.680 -7.220 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.773 4.829 -5.659 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.339 4.886 -6.712 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.704 7.836 -7.531 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.144 7.128 -7.046 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.772 8.563 -6.200 1.00 0.00 H new ATOM 420 N GLY A 30 3.360 7.529 -1.477 1.00 0.00 N ATOM 421 CA GLY A 30 2.355 7.210 -0.483 1.00 0.00 C ATOM 422 C GLY A 30 2.589 5.865 0.136 1.00 0.00 C ATOM 423 O GLY A 30 2.806 5.750 1.342 1.00 0.00 O ATOM 0 H GLY A 30 4.161 8.050 -1.120 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.359 7.973 0.295 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.368 7.230 -0.945 1.00 0.00 H new ATOM 427 N GLY A 31 2.593 4.868 -0.685 1.00 0.00 N ATOM 428 CA GLY A 31 2.798 3.535 -0.246 1.00 0.00 C ATOM 429 C GLY A 31 2.554 2.579 -1.359 1.00 0.00 C ATOM 430 O GLY A 31 2.082 2.985 -2.431 1.00 0.00 O ATOM 0 H GLY A 31 2.452 4.961 -1.691 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.817 3.420 0.124 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.130 3.313 0.586 1.00 0.00 H new ATOM 434 N VAL A 32 2.883 1.350 -1.144 1.00 0.00 N ATOM 435 CA VAL A 32 2.646 0.309 -2.120 1.00 0.00 C ATOM 436 C VAL A 32 2.353 -0.999 -1.420 1.00 0.00 C ATOM 437 O VAL A 32 2.865 -1.277 -0.323 1.00 0.00 O ATOM 438 CB VAL A 32 3.834 0.141 -3.118 1.00 0.00 C ATOM 439 CG1 VAL A 32 5.087 -0.410 -2.465 1.00 0.00 C ATOM 440 CG2 VAL A 32 3.455 -0.690 -4.329 1.00 0.00 C ATOM 0 H VAL A 32 3.327 1.025 -0.285 1.00 0.00 H new ATOM 0 HA VAL A 32 1.780 0.609 -2.710 1.00 0.00 H new ATOM 0 HB VAL A 32 4.066 1.150 -3.459 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.876 -0.503 -3.212 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.413 0.267 -1.675 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.874 -1.390 -2.038 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.315 -0.778 -4.993 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.143 -1.683 -4.006 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.635 -0.207 -4.860 1.00 0.00 H new ATOM 450 N CYS A 33 1.514 -1.758 -2.029 1.00 0.00 N ATOM 451 CA CYS A 33 1.119 -3.048 -1.515 1.00 0.00 C ATOM 452 C CYS A 33 2.176 -4.076 -1.838 1.00 0.00 C ATOM 453 O CYS A 33 2.447 -4.337 -3.017 1.00 0.00 O ATOM 454 CB CYS A 33 -0.209 -3.461 -2.118 1.00 0.00 C ATOM 455 SG CYS A 33 -1.563 -2.339 -1.724 1.00 0.00 S ATOM 0 H CYS A 33 1.068 -1.509 -2.912 1.00 0.00 H new ATOM 0 HA CYS A 33 1.010 -2.981 -0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.103 -3.522 -3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.463 -4.461 -1.766 1.00 0.00 H new ATOM 460 N ALA A 34 2.761 -4.661 -0.815 1.00 0.00 N ATOM 461 CA ALA A 34 3.825 -5.614 -0.986 1.00 0.00 C ATOM 462 C ALA A 34 3.705 -6.698 0.063 1.00 0.00 C ATOM 463 O ALA A 34 3.142 -6.462 1.144 1.00 0.00 O ATOM 464 CB ALA A 34 5.173 -4.911 -0.878 1.00 0.00 C ATOM 0 H ALA A 34 2.509 -4.486 0.158 1.00 0.00 H new ATOM 0 HA ALA A 34 3.752 -6.070 -1.974 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.974 -5.638 -1.008 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.248 -4.146 -1.651 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.263 -4.445 0.103 1.00 0.00 H new ATOM 470 N VAL A 35 4.210 -7.863 -0.241 1.00 0.00 N ATOM 471 CA VAL A 35 4.151 -8.995 0.656 1.00 0.00 C ATOM 472 C VAL A 35 5.358 -8.954 1.580 1.00 0.00 C ATOM 473 O VAL A 35 5.198 -8.689 2.785 1.00 0.00 O ATOM 474 CB VAL A 35 4.122 -10.343 -0.118 1.00 0.00 C ATOM 475 CG1 VAL A 35 4.004 -11.524 0.841 1.00 0.00 C ATOM 476 CG2 VAL A 35 2.981 -10.361 -1.129 1.00 0.00 C ATOM 477 OXT VAL A 35 6.491 -9.086 1.086 1.00 0.00 O ATOM 0 H VAL A 35 4.679 -8.059 -1.125 1.00 0.00 H new ATOM 0 HA VAL A 35 3.229 -8.931 1.233 1.00 0.00 H new ATOM 0 HB VAL A 35 5.064 -10.438 -0.659 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.986 -12.454 0.273 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.858 -11.529 1.518 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.084 -11.434 1.418 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.980 -11.313 -1.659 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.032 -10.234 -0.609 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.115 -9.548 -1.843 1.00 0.00 H new