USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 203 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 178:sc= 1.05 (180deg=1.05) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -160:sc= 0.592 USER MOD Single : A 25 ASN : amide:sc= 0.196 K(o=0.2,f=-2.9!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 -8.031 -2.855 8.480 1.00 0.00 N ATOM 11 CA VAL A 2 -8.443 -3.073 7.077 1.00 0.00 C ATOM 12 C VAL A 2 -7.529 -2.261 6.155 1.00 0.00 C ATOM 13 O VAL A 2 -6.989 -1.235 6.569 1.00 0.00 O ATOM 14 CB VAL A 2 -9.945 -2.740 6.856 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.274 -1.250 7.066 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.451 -3.188 5.474 1.00 0.00 C ATOM 0 HA VAL A 2 -8.335 -4.130 6.834 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.469 -3.311 7.622 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.338 -1.085 6.897 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.020 -0.962 8.086 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.697 -0.648 6.364 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.505 -2.932 5.372 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.878 -2.684 4.696 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.329 -4.266 5.374 1.00 0.00 H new ATOM 26 N CYS A 3 -7.324 -2.724 4.922 1.00 0.00 N ATOM 27 CA CYS A 3 -6.593 -1.978 3.891 1.00 0.00 C ATOM 28 C CYS A 3 -7.582 -1.180 3.005 1.00 0.00 C ATOM 29 O CYS A 3 -8.432 -1.812 2.362 1.00 0.00 O ATOM 30 CB CYS A 3 -5.756 -2.967 3.060 1.00 0.00 C ATOM 31 SG CYS A 3 -4.930 -2.270 1.600 1.00 0.00 S ATOM 0 H CYS A 3 -7.662 -3.633 4.606 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.921 -1.257 4.355 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.998 -3.406 3.708 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.406 -3.779 2.734 1.00 0.00 H new ATOM 36 N PRO A 4 -7.509 0.171 2.962 1.00 0.00 N ATOM 37 CA PRO A 4 -8.341 1.000 2.087 1.00 0.00 C ATOM 38 C PRO A 4 -8.200 0.643 0.602 1.00 0.00 C ATOM 39 O PRO A 4 -7.140 0.214 0.148 1.00 0.00 O ATOM 40 CB PRO A 4 -7.921 2.451 2.352 1.00 0.00 C ATOM 41 CG PRO A 4 -7.398 2.406 3.784 1.00 0.00 C ATOM 42 CD PRO A 4 -6.736 1.032 3.853 1.00 0.00 C ATOM 0 HA PRO A 4 -9.395 0.834 2.310 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.153 2.782 1.653 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.761 3.138 2.251 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.688 3.209 3.982 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.202 2.506 4.513 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.694 1.084 3.539 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.743 0.646 4.872 1.00 0.00 H new ATOM 50 N LYS A 5 -9.267 0.870 -0.172 1.00 0.00 N ATOM 51 CA LYS A 5 -9.381 0.490 -1.596 1.00 0.00 C ATOM 52 C LYS A 5 -8.629 1.435 -2.569 1.00 0.00 C ATOM 53 O LYS A 5 -8.912 1.472 -3.771 1.00 0.00 O ATOM 54 CB LYS A 5 -10.878 0.357 -1.948 1.00 0.00 C ATOM 55 CG LYS A 5 -11.590 -0.740 -1.139 1.00 0.00 C ATOM 56 CD LYS A 5 -13.051 -0.886 -1.584 1.00 0.00 C ATOM 57 CE LYS A 5 -13.744 -1.985 -0.769 1.00 0.00 C ATOM 58 NZ LYS A 5 -15.164 -2.159 -1.174 1.00 0.00 N ATOM 0 H LYS A 5 -10.103 1.337 0.180 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.880 -0.469 -1.729 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.374 1.311 -1.770 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -10.978 0.139 -3.011 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -11.069 -1.689 -1.268 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -11.551 -0.498 -0.077 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.575 0.060 -1.452 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -13.093 -1.129 -2.646 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -13.210 -2.926 -0.900 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -13.696 -1.737 0.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -15.599 -2.910 -0.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.679 -1.268 -1.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -15.209 -2.421 -2.180 1.00 0.00 H new ATOM 72 N ILE A 6 -7.690 2.231 -2.052 1.00 0.00 N ATOM 73 CA ILE A 6 -6.901 3.236 -2.792 1.00 0.00 C ATOM 74 C ILE A 6 -5.745 2.602 -3.589 1.00 0.00 C ATOM 75 O ILE A 6 -5.282 1.503 -3.268 1.00 0.00 O ATOM 76 CB ILE A 6 -6.383 4.336 -1.826 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.340 3.789 -0.820 1.00 0.00 C ATOM 78 CG2 ILE A 6 -7.572 5.021 -1.123 1.00 0.00 C ATOM 79 CD1 ILE A 6 -4.792 4.841 0.150 1.00 0.00 C ATOM 0 H ILE A 6 -7.443 2.196 -1.063 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.564 3.699 -3.523 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.858 5.088 -2.415 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.795 2.982 -0.245 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.509 3.355 -1.376 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.200 5.791 -0.447 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.223 5.476 -1.869 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.135 4.280 -0.555 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.068 4.376 0.820 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.306 5.637 -0.414 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.612 5.259 0.735 1.00 0.00 H new ATOM 91 N LEU A 7 -5.242 3.325 -4.597 1.00 0.00 N ATOM 92 CA LEU A 7 -4.018 2.990 -5.336 1.00 0.00 C ATOM 93 C LEU A 7 -2.892 3.942 -4.895 1.00 0.00 C ATOM 94 O LEU A 7 -2.687 5.008 -5.480 1.00 0.00 O ATOM 95 CB LEU A 7 -4.330 3.024 -6.849 1.00 0.00 C ATOM 96 CG LEU A 7 -3.176 2.554 -7.762 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.806 1.079 -7.535 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.573 2.752 -9.231 1.00 0.00 C ATOM 0 H LEU A 7 -5.686 4.181 -4.930 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.666 1.982 -5.116 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.202 2.399 -7.039 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.601 4.043 -7.126 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.302 3.155 -7.512 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.990 0.802 -8.202 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.493 0.937 -6.501 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.673 0.451 -7.741 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.759 2.421 -9.876 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.468 2.169 -9.448 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.774 3.807 -9.414 1.00 0.00 H new ATOM 110 N LYS A 8 -2.182 3.560 -3.829 1.00 0.00 N ATOM 111 CA LYS A 8 -1.087 4.331 -3.216 1.00 0.00 C ATOM 112 C LYS A 8 0.270 3.674 -3.509 1.00 0.00 C ATOM 113 O LYS A 8 0.436 2.486 -3.247 1.00 0.00 O ATOM 114 CB LYS A 8 -1.348 4.418 -1.698 1.00 0.00 C ATOM 115 CG LYS A 8 -0.392 5.411 -1.017 1.00 0.00 C ATOM 116 CD LYS A 8 -0.646 5.498 0.492 1.00 0.00 C ATOM 117 CE LYS A 8 0.121 6.658 1.148 1.00 0.00 C ATOM 118 NZ LYS A 8 1.597 6.467 1.119 1.00 0.00 N ATOM 0 H LYS A 8 -2.357 2.676 -3.350 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.054 5.335 -3.639 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.379 4.725 -1.522 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.229 3.431 -1.250 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.639 5.105 -1.196 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.513 6.398 -1.464 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.714 5.624 0.672 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.352 4.559 0.962 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.130 7.588 0.637 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.206 6.764 2.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.063 7.294 1.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.847 5.614 1.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.914 6.359 0.134 1.00 0.00 H new ATOM 132 N LYS A 9 1.248 4.408 -4.046 1.00 0.00 N ATOM 133 CA LYS A 9 2.593 3.866 -4.320 1.00 0.00 C ATOM 134 C LYS A 9 3.401 3.594 -3.032 1.00 0.00 C ATOM 135 O LYS A 9 3.127 4.175 -1.979 1.00 0.00 O ATOM 136 CB LYS A 9 3.342 4.775 -5.309 1.00 0.00 C ATOM 137 CG LYS A 9 3.591 6.175 -4.741 1.00 0.00 C ATOM 138 CD LYS A 9 4.389 7.079 -5.693 1.00 0.00 C ATOM 139 CE LYS A 9 3.624 7.373 -6.993 1.00 0.00 C ATOM 140 NZ LYS A 9 4.380 8.297 -7.879 1.00 0.00 N ATOM 0 H LYS A 9 1.137 5.389 -4.304 1.00 0.00 H new ATOM 0 HA LYS A 9 2.470 2.890 -4.790 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.296 4.316 -5.569 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.766 4.857 -6.231 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.633 6.646 -4.520 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.129 6.087 -3.797 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.621 8.018 -5.190 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.339 6.602 -5.933 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.431 6.439 -7.521 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.654 7.810 -6.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.833 8.472 -8.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.542 9.197 -7.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.295 7.869 -8.128 1.00 0.00 H new ATOM 154 N CYS A 10 4.418 2.733 -3.121 1.00 0.00 N ATOM 155 CA CYS A 10 5.233 2.296 -1.974 1.00 0.00 C ATOM 156 C CYS A 10 6.609 1.722 -2.353 1.00 0.00 C ATOM 157 O CYS A 10 6.802 1.160 -3.434 1.00 0.00 O ATOM 158 CB CYS A 10 4.436 1.266 -1.151 1.00 0.00 C ATOM 159 SG CYS A 10 3.918 -0.217 -2.058 1.00 0.00 S ATOM 0 H CYS A 10 4.706 2.311 -4.004 1.00 0.00 H new ATOM 0 HA CYS A 10 5.444 3.189 -1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.043 0.958 -0.300 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.548 1.755 -0.749 1.00 0.00 H new ATOM 164 N ARG A 11 7.553 1.841 -1.412 1.00 0.00 N ATOM 165 CA ARG A 11 8.877 1.195 -1.420 1.00 0.00 C ATOM 166 C ARG A 11 8.857 -0.106 -0.595 1.00 0.00 C ATOM 167 O ARG A 11 9.607 -1.042 -0.883 1.00 0.00 O ATOM 168 CB ARG A 11 9.906 2.154 -0.794 1.00 0.00 C ATOM 169 CG ARG A 11 9.996 3.525 -1.494 1.00 0.00 C ATOM 170 CD ARG A 11 10.740 4.548 -0.627 1.00 0.00 C ATOM 171 NE ARG A 11 9.961 4.910 0.575 1.00 0.00 N ATOM 172 CZ ARG A 11 10.349 5.738 1.536 1.00 0.00 C ATOM 173 NH1 ARG A 11 11.525 6.333 1.518 1.00 0.00 N ATOM 174 NH2 ARG A 11 9.541 5.983 2.542 1.00 0.00 N ATOM 0 H ARG A 11 7.410 2.418 -0.583 1.00 0.00 H new ATOM 0 HA ARG A 11 9.142 0.959 -2.451 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.651 2.309 0.254 1.00 0.00 H new ATOM 0 HB3 ARG A 11 10.888 1.681 -0.817 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.509 3.414 -2.450 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.992 3.891 -1.711 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.704 4.139 -0.327 1.00 0.00 H new ATOM 0 HD3 ARG A 11 10.943 5.444 -1.214 1.00 0.00 H new ATOM 0 HE ARG A 11 9.040 4.484 0.675 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.171 6.163 0.747 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.789 6.964 2.275 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.624 5.538 2.580 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.831 6.618 3.286 1.00 0.00 H new ATOM 188 N ARG A 12 7.995 -0.140 0.433 1.00 0.00 N ATOM 189 CA ARG A 12 7.836 -1.185 1.456 1.00 0.00 C ATOM 190 C ARG A 12 6.563 -0.948 2.279 1.00 0.00 C ATOM 191 O ARG A 12 5.908 0.082 2.129 1.00 0.00 O ATOM 192 CB ARG A 12 9.092 -1.262 2.357 1.00 0.00 C ATOM 193 CG ARG A 12 9.426 0.074 3.053 1.00 0.00 C ATOM 194 CD ARG A 12 10.545 -0.058 4.094 1.00 0.00 C ATOM 195 NE ARG A 12 10.080 -0.769 5.301 1.00 0.00 N ATOM 196 CZ ARG A 12 10.385 -2.002 5.694 1.00 0.00 C ATOM 197 NH1 ARG A 12 11.199 -2.784 5.014 1.00 0.00 N ATOM 198 NH2 ARG A 12 9.851 -2.468 6.801 1.00 0.00 N ATOM 0 H ARG A 12 7.337 0.625 0.582 1.00 0.00 H new ATOM 0 HA ARG A 12 7.730 -2.148 0.956 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.941 -2.031 3.115 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.945 -1.573 1.754 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.721 0.806 2.301 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.529 0.459 3.538 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.388 -0.593 3.657 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.905 0.933 4.370 1.00 0.00 H new ATOM 0 HE ARG A 12 9.446 -0.250 5.909 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.623 -2.450 4.149 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.405 -3.724 5.353 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.213 -1.886 7.344 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.074 -3.412 7.117 1.00 0.00 H new ATOM 212 N ASP A 13 6.215 -1.893 3.153 1.00 0.00 N ATOM 213 CA ASP A 13 4.949 -1.900 3.910 1.00 0.00 C ATOM 214 C ASP A 13 4.769 -0.659 4.806 1.00 0.00 C ATOM 215 O ASP A 13 3.644 -0.239 5.068 1.00 0.00 O ATOM 216 CB ASP A 13 4.871 -3.165 4.781 1.00 0.00 C ATOM 217 CG ASP A 13 5.100 -4.467 4.002 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.473 -4.637 2.933 1.00 0.00 O ATOM 219 OD2 ASP A 13 5.913 -5.304 4.460 1.00 0.00 O ATOM 0 H ASP A 13 6.812 -2.693 3.363 1.00 0.00 H new ATOM 0 HA ASP A 13 4.146 -1.885 3.173 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.612 -3.093 5.577 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.892 -3.206 5.259 1.00 0.00 H new ATOM 224 N SER A 14 5.874 -0.047 5.240 1.00 0.00 N ATOM 225 CA SER A 14 5.898 1.184 6.047 1.00 0.00 C ATOM 226 C SER A 14 5.299 2.417 5.333 1.00 0.00 C ATOM 227 O SER A 14 4.929 3.387 5.998 1.00 0.00 O ATOM 228 CB SER A 14 7.350 1.492 6.450 1.00 0.00 C ATOM 229 OG SER A 14 7.989 0.369 7.052 1.00 0.00 O ATOM 0 H SER A 14 6.808 -0.403 5.035 1.00 0.00 H new ATOM 0 HA SER A 14 5.269 0.996 6.917 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.913 1.799 5.569 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.363 2.331 7.145 1.00 0.00 H new ATOM 0 HG SER A 14 8.764 0.672 7.570 1.00 0.00 H new ATOM 235 N ASP A 15 5.174 2.393 3.997 1.00 0.00 N ATOM 236 CA ASP A 15 4.504 3.442 3.210 1.00 0.00 C ATOM 237 C ASP A 15 2.980 3.223 3.090 1.00 0.00 C ATOM 238 O ASP A 15 2.267 4.109 2.615 1.00 0.00 O ATOM 239 CB ASP A 15 5.125 3.511 1.803 1.00 0.00 C ATOM 240 CG ASP A 15 6.584 3.988 1.774 1.00 0.00 C ATOM 241 OD1 ASP A 15 6.943 4.931 2.517 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.363 3.458 0.947 1.00 0.00 O ATOM 0 H ASP A 15 5.541 1.633 3.424 1.00 0.00 H new ATOM 0 HA ASP A 15 4.653 4.382 3.741 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.070 2.523 1.346 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.525 4.181 1.187 1.00 0.00 H new ATOM 247 N CYS A 16 2.470 2.054 3.494 1.00 0.00 N ATOM 248 CA CYS A 16 1.081 1.628 3.284 1.00 0.00 C ATOM 249 C CYS A 16 0.199 1.775 4.547 1.00 0.00 C ATOM 250 O CYS A 16 0.645 1.430 5.648 1.00 0.00 O ATOM 251 CB CYS A 16 1.093 0.196 2.736 1.00 0.00 C ATOM 252 SG CYS A 16 1.898 0.024 1.123 1.00 0.00 S ATOM 0 H CYS A 16 3.027 1.359 3.990 1.00 0.00 H new ATOM 0 HA CYS A 16 0.616 2.292 2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.599 -0.451 3.453 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.066 -0.159 2.656 1.00 0.00 H new ATOM 257 N PRO A 17 -1.043 2.293 4.405 1.00 0.00 N ATOM 258 CA PRO A 17 -1.886 2.682 5.532 1.00 0.00 C ATOM 259 C PRO A 17 -2.752 1.525 6.046 1.00 0.00 C ATOM 260 O PRO A 17 -3.079 0.597 5.306 1.00 0.00 O ATOM 261 CB PRO A 17 -2.741 3.819 4.973 1.00 0.00 C ATOM 262 CG PRO A 17 -3.010 3.365 3.543 1.00 0.00 C ATOM 263 CD PRO A 17 -1.663 2.755 3.161 1.00 0.00 C ATOM 0 HA PRO A 17 -1.296 2.981 6.398 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.665 3.946 5.538 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.215 4.773 5.003 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.820 2.638 3.489 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.283 4.196 2.893 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.796 1.927 2.464 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.032 3.491 2.664 1.00 0.00 H new ATOM 271 N GLY A 18 -3.149 1.591 7.322 1.00 0.00 N ATOM 272 CA GLY A 18 -4.023 0.592 7.946 1.00 0.00 C ATOM 273 C GLY A 18 -3.378 -0.796 7.952 1.00 0.00 C ATOM 274 O GLY A 18 -2.274 -0.972 8.473 1.00 0.00 O ATOM 0 H GLY A 18 -2.872 2.343 7.953 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.249 0.893 8.969 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.971 0.551 7.409 1.00 0.00 H new ATOM 278 N ALA A 19 -4.068 -1.777 7.361 1.00 0.00 N ATOM 279 CA ALA A 19 -3.571 -3.145 7.169 1.00 0.00 C ATOM 280 C ALA A 19 -2.943 -3.394 5.776 1.00 0.00 C ATOM 281 O ALA A 19 -2.614 -4.539 5.455 1.00 0.00 O ATOM 282 CB ALA A 19 -4.723 -4.118 7.463 1.00 0.00 C ATOM 0 H ALA A 19 -5.010 -1.639 6.994 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.749 -3.311 7.865 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.377 -5.143 7.327 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.061 -3.982 8.491 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.550 -3.920 6.781 1.00 0.00 H new ATOM 288 N CYS A 20 -2.790 -2.364 4.928 1.00 0.00 N ATOM 289 CA CYS A 20 -2.172 -2.517 3.601 1.00 0.00 C ATOM 290 C CYS A 20 -0.693 -2.941 3.692 1.00 0.00 C ATOM 291 O CYS A 20 0.053 -2.479 4.558 1.00 0.00 O ATOM 292 CB CYS A 20 -2.281 -1.227 2.776 1.00 0.00 C ATOM 293 SG CYS A 20 -3.932 -0.647 2.307 1.00 0.00 S ATOM 0 H CYS A 20 -3.088 -1.412 5.140 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.727 -3.310 3.100 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.796 -0.430 3.339 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.705 -1.367 1.861 1.00 0.00 H new ATOM 298 N ILE A 21 -0.258 -3.764 2.738 1.00 0.00 N ATOM 299 CA ILE A 21 1.139 -4.173 2.505 1.00 0.00 C ATOM 300 C ILE A 21 1.576 -3.751 1.096 1.00 0.00 C ATOM 301 O ILE A 21 0.741 -3.584 0.206 1.00 0.00 O ATOM 302 CB ILE A 21 1.306 -5.699 2.719 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.312 -6.539 1.882 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.195 -6.021 4.221 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.648 -8.035 1.844 1.00 0.00 C ATOM 0 H ILE A 21 -0.899 -4.189 2.068 1.00 0.00 H new ATOM 0 HA ILE A 21 1.783 -3.672 3.227 1.00 0.00 H new ATOM 0 HB ILE A 21 2.297 -5.979 2.362 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.691 -6.411 2.289 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.293 -6.154 0.862 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.312 -7.094 4.373 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.976 -5.490 4.766 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.218 -5.707 4.589 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.092 -8.559 1.239 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.637 -8.175 1.408 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.638 -8.436 2.857 1.00 0.00 H new ATOM 317 N CYS A 22 2.875 -3.576 0.868 1.00 0.00 N ATOM 318 CA CYS A 22 3.409 -3.195 -0.443 1.00 0.00 C ATOM 319 C CYS A 22 3.490 -4.417 -1.372 1.00 0.00 C ATOM 320 O CYS A 22 4.055 -5.452 -1.001 1.00 0.00 O ATOM 321 CB CYS A 22 4.770 -2.508 -0.261 1.00 0.00 C ATOM 322 SG CYS A 22 5.362 -1.620 -1.728 1.00 0.00 S ATOM 0 H CYS A 22 3.590 -3.694 1.586 1.00 0.00 H new ATOM 0 HA CYS A 22 2.736 -2.484 -0.921 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.701 -1.806 0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.509 -3.260 0.017 1.00 0.00 H new ATOM 327 N ARG A 23 2.893 -4.321 -2.565 1.00 0.00 N ATOM 328 CA ARG A 23 2.833 -5.401 -3.564 1.00 0.00 C ATOM 329 C ARG A 23 3.920 -5.242 -4.642 1.00 0.00 C ATOM 330 O ARG A 23 4.558 -4.192 -4.750 1.00 0.00 O ATOM 331 CB ARG A 23 1.418 -5.476 -4.177 1.00 0.00 C ATOM 332 CG ARG A 23 0.259 -5.517 -3.160 1.00 0.00 C ATOM 333 CD ARG A 23 0.411 -6.529 -2.014 1.00 0.00 C ATOM 334 NE ARG A 23 0.572 -7.910 -2.507 1.00 0.00 N ATOM 335 CZ ARG A 23 1.530 -8.780 -2.195 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.543 -8.477 -1.407 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.481 -9.996 -2.692 1.00 0.00 N ATOM 0 H ARG A 23 2.425 -3.469 -2.873 1.00 0.00 H new ATOM 0 HA ARG A 23 3.036 -6.347 -3.061 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.277 -4.614 -4.829 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.359 -6.364 -4.806 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.144 -4.523 -2.729 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.663 -5.740 -3.697 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.274 -6.259 -1.406 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.464 -6.476 -1.366 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.135 -8.237 -3.165 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.616 -7.541 -1.008 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.253 -9.178 -1.197 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.715 -10.264 -3.309 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.209 -10.671 -2.460 1.00 0.00 H new ATOM 351 N GLY A 24 4.124 -6.281 -5.462 1.00 0.00 N ATOM 352 CA GLY A 24 5.231 -6.376 -6.436 1.00 0.00 C ATOM 353 C GLY A 24 5.175 -5.366 -7.590 1.00 0.00 C ATOM 354 O GLY A 24 6.198 -5.107 -8.223 1.00 0.00 O ATOM 0 H GLY A 24 3.514 -7.099 -5.471 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.173 -6.244 -5.905 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.239 -7.382 -6.855 1.00 0.00 H new ATOM 358 N ASN A 25 4.011 -4.756 -7.835 1.00 0.00 N ATOM 359 CA ASN A 25 3.832 -3.641 -8.776 1.00 0.00 C ATOM 360 C ASN A 25 4.310 -2.270 -8.235 1.00 0.00 C ATOM 361 O ASN A 25 4.330 -1.292 -8.988 1.00 0.00 O ATOM 362 CB ASN A 25 2.355 -3.588 -9.216 1.00 0.00 C ATOM 363 CG ASN A 25 1.371 -3.171 -8.121 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.688 -3.118 -6.939 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.138 -2.869 -8.486 1.00 0.00 N ATOM 0 H ASN A 25 3.144 -5.030 -7.373 1.00 0.00 H new ATOM 0 HA ASN A 25 4.475 -3.837 -9.634 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.264 -2.892 -10.050 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.066 -4.571 -9.588 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.548 -2.592 -7.784 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.128 -2.913 -9.470 1.00 0.00 H new ATOM 372 N GLY A 26 4.680 -2.178 -6.948 1.00 0.00 N ATOM 373 CA GLY A 26 5.124 -0.944 -6.281 1.00 0.00 C ATOM 374 C GLY A 26 3.991 -0.123 -5.657 1.00 0.00 C ATOM 375 O GLY A 26 4.179 1.068 -5.416 1.00 0.00 O ATOM 0 H GLY A 26 4.678 -2.985 -6.324 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.841 -1.204 -5.502 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.651 -0.323 -7.005 1.00 0.00 H new ATOM 379 N TYR A 27 2.821 -0.725 -5.415 1.00 0.00 N ATOM 380 CA TYR A 27 1.646 -0.086 -4.798 1.00 0.00 C ATOM 381 C TYR A 27 1.071 -0.917 -3.631 1.00 0.00 C ATOM 382 O TYR A 27 1.268 -2.129 -3.539 1.00 0.00 O ATOM 383 CB TYR A 27 0.566 0.168 -5.868 1.00 0.00 C ATOM 384 CG TYR A 27 0.873 1.337 -6.784 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.867 1.235 -7.776 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.201 2.558 -6.599 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.230 2.361 -8.536 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.543 3.686 -7.366 1.00 0.00 C ATOM 389 CZ TYR A 27 1.564 3.592 -8.338 1.00 0.00 C ATOM 390 OH TYR A 27 1.918 4.691 -9.062 1.00 0.00 O ATOM 0 H TYR A 27 2.657 -1.704 -5.650 1.00 0.00 H new ATOM 0 HA TYR A 27 1.971 0.866 -4.377 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.447 -0.732 -6.471 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.388 0.348 -5.372 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.353 0.287 -7.954 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.585 2.630 -5.861 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.018 2.285 -9.271 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.026 4.622 -7.212 1.00 0.00 H new ATOM 0 HH TYR A 27 1.357 5.451 -8.799 1.00 0.00 H new ATOM 400 N CYS A 28 0.362 -0.253 -2.717 1.00 0.00 N ATOM 401 CA CYS A 28 -0.258 -0.831 -1.519 1.00 0.00 C ATOM 402 C CYS A 28 -1.499 -1.678 -1.857 1.00 0.00 C ATOM 403 O CYS A 28 -2.327 -1.280 -2.681 1.00 0.00 O ATOM 404 CB CYS A 28 -0.616 0.322 -0.566 1.00 0.00 C ATOM 405 SG CYS A 28 0.822 1.300 -0.051 1.00 0.00 S ATOM 0 H CYS A 28 0.195 0.750 -2.794 1.00 0.00 H new ATOM 0 HA CYS A 28 0.448 -1.511 -1.042 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.336 0.978 -1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.105 -0.086 0.319 1.00 0.00 H new ATOM 410 N GLY A 29 -1.640 -2.833 -1.197 1.00 0.00 N ATOM 411 CA GLY A 29 -2.780 -3.751 -1.336 1.00 0.00 C ATOM 412 C GLY A 29 -2.946 -4.703 -0.151 1.00 0.00 C ATOM 413 O GLY A 29 -2.296 -4.560 0.882 1.00 0.00 O ATOM 0 H GLY A 29 -0.943 -3.166 -0.531 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.693 -3.168 -1.454 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.656 -4.336 -2.247 1.00 0.00 H new