USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 181 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 Set 1.1: A 11 GLN : amide:sc= 0.676 X(o=1.3,f=1.2) USER MOD Set 1.2: A 13 SER OG : rot -159:sc= 0.607 USER MOD Single : A 7 MET CE :methyl -178:sc= 0 (180deg=-0.00226) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.432 K(o=0.43,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -8.646 1.461 -4.378 1.00 0.00 N ATOM 11 CA CYS A 2 -7.738 1.330 -3.225 1.00 0.00 C ATOM 12 C CYS A 2 -8.247 2.107 -1.984 1.00 0.00 C ATOM 13 O CYS A 2 -8.536 3.305 -2.114 1.00 0.00 O ATOM 14 CB CYS A 2 -6.346 1.832 -3.636 1.00 0.00 C ATOM 15 SG CYS A 2 -5.079 1.715 -2.343 1.00 0.00 S ATOM 0 HA CYS A 2 -7.694 0.279 -2.939 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.012 1.263 -4.504 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.429 2.873 -3.950 1.00 0.00 H new ATOM 20 N PRO A 3 -8.344 1.481 -0.788 1.00 0.00 N ATOM 21 CA PRO A 3 -8.686 2.173 0.455 1.00 0.00 C ATOM 22 C PRO A 3 -7.526 3.058 0.934 1.00 0.00 C ATOM 23 O PRO A 3 -6.355 2.728 0.742 1.00 0.00 O ATOM 24 CB PRO A 3 -9.022 1.069 1.464 1.00 0.00 C ATOM 25 CG PRO A 3 -8.173 -0.108 0.989 1.00 0.00 C ATOM 26 CD PRO A 3 -8.183 0.054 -0.530 1.00 0.00 C ATOM 0 HA PRO A 3 -9.530 2.849 0.323 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.768 1.363 2.482 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.085 0.827 1.457 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.162 -0.065 1.393 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.599 -1.063 1.296 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.256 -0.318 -0.967 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.997 -0.516 -0.977 1.00 0.00 H new ATOM 34 N ARG A 4 -7.856 4.179 1.589 1.00 0.00 N ATOM 35 CA ARG A 4 -6.898 5.227 1.993 1.00 0.00 C ATOM 36 C ARG A 4 -6.185 4.949 3.337 1.00 0.00 C ATOM 37 O ARG A 4 -5.630 5.860 3.959 1.00 0.00 O ATOM 38 CB ARG A 4 -7.600 6.599 1.978 1.00 0.00 C ATOM 39 CG ARG A 4 -8.098 6.980 0.573 1.00 0.00 C ATOM 40 CD ARG A 4 -8.684 8.397 0.561 1.00 0.00 C ATOM 41 NE ARG A 4 -9.139 8.771 -0.790 1.00 0.00 N ATOM 42 CZ ARG A 4 -9.633 9.949 -1.156 1.00 0.00 C ATOM 43 NH1 ARG A 4 -9.779 10.941 -0.301 1.00 0.00 N ATOM 44 NH2 ARG A 4 -9.993 10.147 -2.406 1.00 0.00 N ATOM 0 H ARG A 4 -8.816 4.391 1.861 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.092 5.226 1.259 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.443 6.582 2.668 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.910 7.363 2.337 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.274 6.918 -0.138 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.855 6.267 0.246 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.520 8.454 1.258 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.932 9.108 0.905 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.068 8.056 -1.514 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.509 10.817 0.675 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.162 11.833 -0.615 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.893 9.397 -3.090 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.373 11.050 -2.690 1.00 0.00 H new ATOM 58 N ILE A 5 -6.201 3.699 3.806 1.00 0.00 N ATOM 59 CA ILE A 5 -5.492 3.238 5.016 1.00 0.00 C ATOM 60 C ILE A 5 -3.965 3.229 4.796 1.00 0.00 C ATOM 61 O ILE A 5 -3.486 2.823 3.732 1.00 0.00 O ATOM 62 CB ILE A 5 -6.054 1.863 5.472 1.00 0.00 C ATOM 63 CG1 ILE A 5 -5.444 1.345 6.795 1.00 0.00 C ATOM 64 CG2 ILE A 5 -5.893 0.765 4.400 1.00 0.00 C ATOM 65 CD1 ILE A 5 -5.703 2.256 8.001 1.00 0.00 C ATOM 0 H ILE A 5 -6.721 2.953 3.345 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.672 3.941 5.829 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.113 2.062 5.635 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.849 0.355 7.007 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.368 1.228 6.666 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.303 -0.173 4.775 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.426 1.058 3.496 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.836 0.632 4.171 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.243 1.823 8.889 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.273 3.240 7.813 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.777 2.354 8.159 1.00 0.00 H new ATOM 77 N LEU A 6 -3.189 3.669 5.796 1.00 0.00 N ATOM 78 CA LEU A 6 -1.722 3.659 5.746 1.00 0.00 C ATOM 79 C LEU A 6 -1.198 2.242 6.039 1.00 0.00 C ATOM 80 O LEU A 6 -1.375 1.723 7.144 1.00 0.00 O ATOM 81 CB LEU A 6 -1.169 4.710 6.732 1.00 0.00 C ATOM 82 CG LEU A 6 0.355 4.935 6.629 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.747 5.583 5.291 1.00 0.00 C ATOM 84 CD2 LEU A 6 0.822 5.834 7.781 1.00 0.00 C ATOM 0 H LEU A 6 -3.564 4.044 6.667 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.375 3.928 4.749 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.677 5.658 6.558 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.411 4.401 7.749 1.00 0.00 H new ATOM 0 HG LEU A 6 0.839 3.960 6.689 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.827 5.725 5.258 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.441 4.935 4.470 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.251 6.549 5.196 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.898 5.992 7.706 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.310 6.794 7.724 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.590 5.356 8.733 1.00 0.00 H new ATOM 96 N MET A 7 -0.550 1.627 5.045 1.00 0.00 N ATOM 97 CA MET A 7 -0.014 0.256 5.088 1.00 0.00 C ATOM 98 C MET A 7 1.376 0.247 4.453 1.00 0.00 C ATOM 99 O MET A 7 1.520 0.723 3.326 1.00 0.00 O ATOM 100 CB MET A 7 -0.946 -0.690 4.304 1.00 0.00 C ATOM 101 CG MET A 7 -2.306 -0.881 4.981 1.00 0.00 C ATOM 102 SD MET A 7 -2.325 -1.953 6.440 1.00 0.00 S ATOM 103 CE MET A 7 -2.283 -3.562 5.605 1.00 0.00 C ATOM 0 H MET A 7 -0.376 2.086 4.151 1.00 0.00 H new ATOM 0 HA MET A 7 0.050 -0.082 6.122 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.098 -0.293 3.300 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.461 -1.660 4.193 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.686 0.099 5.270 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.001 -1.288 4.247 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.325 -4.359 6.348 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.138 -3.646 4.934 1.00 0.00 H new ATOM 0 HE3 MET A 7 -1.361 -3.650 5.031 1.00 0.00 H new ATOM 113 N ARG A 8 2.398 -0.258 5.154 1.00 0.00 N ATOM 114 CA ARG A 8 3.775 -0.301 4.636 1.00 0.00 C ATOM 115 C ARG A 8 4.021 -1.574 3.808 1.00 0.00 C ATOM 116 O ARG A 8 3.475 -2.639 4.110 1.00 0.00 O ATOM 117 CB ARG A 8 4.790 -0.096 5.779 1.00 0.00 C ATOM 118 CG ARG A 8 6.110 0.455 5.217 1.00 0.00 C ATOM 119 CD ARG A 8 7.074 0.993 6.278 1.00 0.00 C ATOM 120 NE ARG A 8 8.356 1.413 5.670 1.00 0.00 N ATOM 121 CZ ARG A 8 8.575 2.433 4.841 1.00 0.00 C ATOM 122 NH1 ARG A 8 7.630 3.277 4.484 1.00 0.00 N ATOM 123 NH2 ARG A 8 9.778 2.618 4.343 1.00 0.00 N ATOM 0 H ARG A 8 2.297 -0.647 6.092 1.00 0.00 H new ATOM 0 HA ARG A 8 3.922 0.529 3.944 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.383 0.594 6.518 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.970 -1.041 6.291 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.610 -0.335 4.657 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.885 1.254 4.510 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.618 1.839 6.793 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.259 0.225 7.029 1.00 0.00 H new ATOM 0 HE ARG A 8 9.172 0.853 5.916 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.683 3.165 4.845 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.845 4.043 3.846 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.536 1.983 4.592 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.953 3.397 3.708 1.00 0.00 H new ATOM 137 N CYS A 9 4.833 -1.465 2.755 1.00 0.00 N ATOM 138 CA CYS A 9 5.023 -2.485 1.715 1.00 0.00 C ATOM 139 C CYS A 9 6.452 -2.523 1.145 1.00 0.00 C ATOM 140 O CYS A 9 7.220 -1.563 1.243 1.00 0.00 O ATOM 141 CB CYS A 9 4.010 -2.198 0.592 1.00 0.00 C ATOM 142 SG CYS A 9 4.119 -0.538 -0.129 1.00 0.00 S ATOM 0 H CYS A 9 5.400 -0.632 2.594 1.00 0.00 H new ATOM 0 HA CYS A 9 4.861 -3.465 2.164 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.151 -2.933 -0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.004 -2.342 0.985 1.00 0.00 H new ATOM 147 N LYS A 10 6.793 -3.652 0.518 1.00 0.00 N ATOM 148 CA LYS A 10 8.002 -3.854 -0.297 1.00 0.00 C ATOM 149 C LYS A 10 7.650 -4.043 -1.789 1.00 0.00 C ATOM 150 O LYS A 10 8.469 -3.742 -2.662 1.00 0.00 O ATOM 151 CB LYS A 10 8.768 -5.080 0.236 1.00 0.00 C ATOM 152 CG LYS A 10 9.322 -4.856 1.655 1.00 0.00 C ATOM 153 CD LYS A 10 10.079 -6.076 2.203 1.00 0.00 C ATOM 154 CE LYS A 10 11.359 -6.374 1.407 1.00 0.00 C ATOM 155 NZ LYS A 10 12.116 -7.512 1.991 1.00 0.00 N ATOM 0 H LYS A 10 6.211 -4.489 0.564 1.00 0.00 H new ATOM 0 HA LYS A 10 8.630 -2.966 -0.222 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.105 -5.945 0.240 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.591 -5.312 -0.440 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.990 -3.995 1.647 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.498 -4.614 2.327 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.336 -5.902 3.248 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.426 -6.948 2.176 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.100 -6.601 0.373 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.992 -5.487 1.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.973 -7.684 1.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.385 -7.285 2.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.521 -8.365 1.985 1.00 0.00 H new ATOM 169 N GLN A 11 6.429 -4.501 -2.085 1.00 0.00 N ATOM 170 CA GLN A 11 5.871 -4.684 -3.427 1.00 0.00 C ATOM 171 C GLN A 11 4.335 -4.561 -3.397 1.00 0.00 C ATOM 172 O GLN A 11 3.719 -4.592 -2.334 1.00 0.00 O ATOM 173 CB GLN A 11 6.338 -6.033 -4.016 1.00 0.00 C ATOM 174 CG GLN A 11 5.921 -7.266 -3.193 1.00 0.00 C ATOM 175 CD GLN A 11 6.517 -8.553 -3.769 1.00 0.00 C ATOM 176 OE1 GLN A 11 7.662 -8.908 -3.510 1.00 0.00 O ATOM 177 NE2 GLN A 11 5.795 -9.298 -4.583 1.00 0.00 N ATOM 0 H GLN A 11 5.769 -4.768 -1.355 1.00 0.00 H new ATOM 0 HA GLN A 11 6.241 -3.894 -4.081 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.938 -6.133 -5.025 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.424 -6.020 -4.104 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.248 -7.143 -2.160 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.834 -7.343 -3.176 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.840 -9.023 -4.813 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.191 -10.149 -4.982 1.00 0.00 H new ATOM 186 N ASP A 12 3.707 -4.431 -4.569 1.00 0.00 N ATOM 187 CA ASP A 12 2.252 -4.224 -4.714 1.00 0.00 C ATOM 188 C ASP A 12 1.422 -5.388 -4.136 1.00 0.00 C ATOM 189 O ASP A 12 0.275 -5.206 -3.731 1.00 0.00 O ATOM 190 CB ASP A 12 1.914 -4.062 -6.206 1.00 0.00 C ATOM 191 CG ASP A 12 2.829 -3.071 -6.945 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.777 -1.857 -6.650 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.611 -3.523 -7.817 1.00 0.00 O ATOM 0 H ASP A 12 4.198 -4.466 -5.462 1.00 0.00 H new ATOM 0 HA ASP A 12 1.994 -3.328 -4.150 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.981 -5.035 -6.692 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.881 -3.728 -6.301 1.00 0.00 H new ATOM 198 N SER A 13 2.014 -6.581 -4.072 1.00 0.00 N ATOM 199 CA SER A 13 1.432 -7.797 -3.482 1.00 0.00 C ATOM 200 C SER A 13 1.207 -7.697 -1.957 1.00 0.00 C ATOM 201 O SER A 13 0.434 -8.481 -1.400 1.00 0.00 O ATOM 202 CB SER A 13 2.349 -9.001 -3.763 1.00 0.00 C ATOM 203 OG SER A 13 2.908 -8.982 -5.076 1.00 0.00 O ATOM 0 H SER A 13 2.951 -6.738 -4.444 1.00 0.00 H new ATOM 0 HA SER A 13 0.455 -7.923 -3.949 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.156 -9.015 -3.031 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.782 -9.922 -3.629 1.00 0.00 H new ATOM 0 HG SER A 13 3.193 -9.886 -5.323 1.00 0.00 H new ATOM 209 N ASP A 14 1.859 -6.747 -1.272 1.00 0.00 N ATOM 210 CA ASP A 14 1.628 -6.454 0.152 1.00 0.00 C ATOM 211 C ASP A 14 0.394 -5.553 0.370 1.00 0.00 C ATOM 212 O ASP A 14 -0.139 -5.483 1.481 1.00 0.00 O ATOM 213 CB ASP A 14 2.857 -5.751 0.750 1.00 0.00 C ATOM 214 CG ASP A 14 4.166 -6.545 0.626 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.204 -7.728 1.043 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.172 -5.951 0.168 1.00 0.00 O ATOM 0 H ASP A 14 2.571 -6.152 -1.696 1.00 0.00 H new ATOM 0 HA ASP A 14 1.450 -7.409 0.647 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.984 -4.786 0.258 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.667 -5.549 1.804 1.00 0.00 H new ATOM 221 N CYS A 15 -0.049 -4.851 -0.679 1.00 0.00 N ATOM 222 CA CYS A 15 -1.127 -3.862 -0.638 1.00 0.00 C ATOM 223 C CYS A 15 -2.525 -4.462 -0.883 1.00 0.00 C ATOM 224 O CYS A 15 -2.672 -5.615 -1.307 1.00 0.00 O ATOM 225 CB CYS A 15 -0.797 -2.739 -1.637 1.00 0.00 C ATOM 226 SG CYS A 15 0.738 -1.846 -1.277 1.00 0.00 S ATOM 0 H CYS A 15 0.349 -4.961 -1.612 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.180 -3.457 0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.728 -3.167 -2.637 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.623 -2.027 -1.651 1.00 0.00 H new ATOM 231 N LEU A 16 -3.565 -3.666 -0.600 1.00 0.00 N ATOM 232 CA LEU A 16 -4.972 -4.048 -0.772 1.00 0.00 C ATOM 233 C LEU A 16 -5.376 -4.037 -2.264 1.00 0.00 C ATOM 234 O LEU A 16 -4.586 -3.682 -3.143 1.00 0.00 O ATOM 235 CB LEU A 16 -5.894 -3.140 0.081 1.00 0.00 C ATOM 236 CG LEU A 16 -5.578 -2.927 1.582 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.210 -4.227 2.312 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.521 -1.841 1.828 1.00 0.00 C ATOM 0 H LEU A 16 -3.449 -2.720 -0.238 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.094 -5.071 -0.415 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.913 -2.158 -0.391 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.904 -3.545 0.014 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.513 -2.570 2.013 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.000 -4.009 3.359 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.041 -4.929 2.247 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.327 -4.667 1.849 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.345 -1.741 2.899 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.591 -2.119 1.332 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.875 -0.891 1.428 1.00 0.00 H new ATOM 250 N ALA A 17 -6.624 -4.407 -2.564 1.00 0.00 N ATOM 251 CA ALA A 17 -7.154 -4.445 -3.930 1.00 0.00 C ATOM 252 C ALA A 17 -7.106 -3.075 -4.630 1.00 0.00 C ATOM 253 O ALA A 17 -7.490 -2.053 -4.056 1.00 0.00 O ATOM 254 CB ALA A 17 -8.589 -4.959 -3.885 1.00 0.00 C ATOM 0 H ALA A 17 -7.302 -4.692 -1.858 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.521 -5.113 -4.515 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.995 -4.992 -4.896 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.603 -5.961 -3.455 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.195 -4.292 -3.272 1.00 0.00 H new ATOM 260 N GLY A 18 -6.632 -3.061 -5.882 1.00 0.00 N ATOM 261 CA GLY A 18 -6.488 -1.855 -6.712 1.00 0.00 C ATOM 262 C GLY A 18 -5.311 -0.954 -6.321 1.00 0.00 C ATOM 263 O GLY A 18 -5.000 -0.015 -7.054 1.00 0.00 O ATOM 0 H GLY A 18 -6.330 -3.910 -6.360 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.369 -2.157 -7.753 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.409 -1.275 -6.652 1.00 0.00 H new ATOM 267 N CYS A 19 -4.655 -1.216 -5.185 1.00 0.00 N ATOM 268 CA CYS A 19 -3.519 -0.416 -4.699 1.00 0.00 C ATOM 269 C CYS A 19 -2.183 -0.742 -5.391 1.00 0.00 C ATOM 270 O CYS A 19 -2.000 -1.827 -5.950 1.00 0.00 O ATOM 271 CB CYS A 19 -3.335 -0.643 -3.194 1.00 0.00 C ATOM 272 SG CYS A 19 -4.751 -0.280 -2.125 1.00 0.00 S ATOM 0 H CYS A 19 -4.897 -1.994 -4.571 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.767 0.620 -4.931 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.054 -1.685 -3.041 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.495 -0.034 -2.860 1.00 0.00 H new ATOM 277 N VAL A 20 -1.229 0.182 -5.278 1.00 0.00 N ATOM 278 CA VAL A 20 0.193 0.016 -5.629 1.00 0.00 C ATOM 279 C VAL A 20 1.075 0.346 -4.424 1.00 0.00 C ATOM 280 O VAL A 20 0.691 1.146 -3.571 1.00 0.00 O ATOM 281 CB VAL A 20 0.637 0.893 -6.826 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.035 0.408 -8.122 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.373 2.398 -6.647 1.00 0.00 C ATOM 0 H VAL A 20 -1.431 1.116 -4.922 1.00 0.00 H new ATOM 0 HA VAL A 20 0.311 -1.027 -5.924 1.00 0.00 H new ATOM 0 HB VAL A 20 1.719 0.776 -6.882 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.286 1.034 -8.955 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.250 -0.626 -8.314 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.118 0.473 -8.017 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.715 2.935 -7.532 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.695 2.566 -6.510 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.912 2.760 -5.772 1.00 0.00 H new ATOM 293 N CYS A 21 2.269 -0.241 -4.364 1.00 0.00 N ATOM 294 CA CYS A 21 3.303 0.134 -3.398 1.00 0.00 C ATOM 295 C CYS A 21 4.128 1.312 -3.948 1.00 0.00 C ATOM 296 O CYS A 21 4.967 1.144 -4.840 1.00 0.00 O ATOM 297 CB CYS A 21 4.172 -1.085 -3.066 1.00 0.00 C ATOM 298 SG CYS A 21 5.351 -0.769 -1.731 1.00 0.00 S ATOM 0 H CYS A 21 2.549 -0.997 -4.989 1.00 0.00 H new ATOM 0 HA CYS A 21 2.843 0.466 -2.468 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.528 -1.918 -2.785 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.716 -1.391 -3.960 1.00 0.00 H new ATOM 303 N GLY A 22 3.858 2.519 -3.438 1.00 0.00 N ATOM 304 CA GLY A 22 4.498 3.776 -3.854 1.00 0.00 C ATOM 305 C GLY A 22 5.968 3.925 -3.412 1.00 0.00 C ATOM 306 O GLY A 22 6.465 3.107 -2.630 1.00 0.00 O ATOM 0 H GLY A 22 3.166 2.654 -2.701 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.450 3.851 -4.940 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.925 4.611 -3.451 1.00 0.00 H new ATOM 310 N PRO A 23 6.671 4.974 -3.891 1.00 0.00 N ATOM 311 CA PRO A 23 8.108 5.177 -3.669 1.00 0.00 C ATOM 312 C PRO A 23 8.461 5.546 -2.218 1.00 0.00 C ATOM 313 O PRO A 23 9.591 5.321 -1.789 1.00 0.00 O ATOM 314 CB PRO A 23 8.511 6.287 -4.645 1.00 0.00 C ATOM 315 CG PRO A 23 7.228 7.099 -4.813 1.00 0.00 C ATOM 316 CD PRO A 23 6.143 6.026 -4.751 1.00 0.00 C ATOM 0 HA PRO A 23 8.654 4.250 -3.843 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.322 6.896 -4.247 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.855 5.880 -5.596 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.111 7.840 -4.022 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.211 7.638 -5.760 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.215 6.431 -4.348 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.917 5.641 -5.745 1.00 0.00 H new ATOM 324 N ASN A 24 7.498 6.062 -1.442 1.00 0.00 N ATOM 325 CA ASN A 24 7.613 6.269 0.011 1.00 0.00 C ATOM 326 C ASN A 24 7.605 4.958 0.836 1.00 0.00 C ATOM 327 O ASN A 24 7.805 4.984 2.055 1.00 0.00 O ATOM 328 CB ASN A 24 6.492 7.225 0.466 1.00 0.00 C ATOM 329 CG ASN A 24 5.065 6.720 0.237 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.823 5.639 -0.284 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.073 7.500 0.624 1.00 0.00 N ATOM 0 H ASN A 24 6.595 6.355 -1.815 1.00 0.00 H new ATOM 0 HA ASN A 24 8.590 6.712 0.203 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.621 7.429 1.529 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.612 8.174 -0.057 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.107 7.202 0.489 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.272 8.401 1.058 1.00 0.00 H new ATOM 338 N GLY A 25 7.354 3.811 0.190 1.00 0.00 N ATOM 339 CA GLY A 25 7.257 2.488 0.815 1.00 0.00 C ATOM 340 C GLY A 25 5.881 2.178 1.409 1.00 0.00 C ATOM 341 O GLY A 25 5.755 1.171 2.097 1.00 0.00 O ATOM 0 H GLY A 25 7.208 3.780 -0.819 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.500 1.728 0.072 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.006 2.414 1.603 1.00 0.00 H new ATOM 345 N PHE A 26 4.864 3.016 1.173 1.00 0.00 N ATOM 346 CA PHE A 26 3.483 2.790 1.616 1.00 0.00 C ATOM 347 C PHE A 26 2.526 2.533 0.439 1.00 0.00 C ATOM 348 O PHE A 26 2.759 2.956 -0.697 1.00 0.00 O ATOM 349 CB PHE A 26 2.997 3.983 2.453 1.00 0.00 C ATOM 350 CG PHE A 26 3.753 4.209 3.750 1.00 0.00 C ATOM 351 CD1 PHE A 26 3.451 3.432 4.885 1.00 0.00 C ATOM 352 CD2 PHE A 26 4.723 5.225 3.846 1.00 0.00 C ATOM 353 CE1 PHE A 26 4.107 3.669 6.105 1.00 0.00 C ATOM 354 CE2 PHE A 26 5.377 5.466 5.067 1.00 0.00 C ATOM 355 CZ PHE A 26 5.071 4.687 6.197 1.00 0.00 C ATOM 0 H PHE A 26 4.981 3.889 0.658 1.00 0.00 H new ATOM 0 HA PHE A 26 3.480 1.890 2.231 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.069 4.886 1.847 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.942 3.838 2.686 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.710 2.649 4.817 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.965 5.821 2.979 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.870 3.069 6.971 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.116 6.251 5.137 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.576 4.871 7.134 1.00 0.00 H new ATOM 365 N CYS A 27 1.418 1.847 0.722 1.00 0.00 N ATOM 366 CA CYS A 27 0.355 1.556 -0.242 1.00 0.00 C ATOM 367 C CYS A 27 -0.508 2.790 -0.570 1.00 0.00 C ATOM 368 O CYS A 27 -0.780 3.627 0.298 1.00 0.00 O ATOM 369 CB CYS A 27 -0.515 0.423 0.307 1.00 0.00 C ATOM 370 SG CYS A 27 0.391 -1.119 0.596 1.00 0.00 S ATOM 0 H CYS A 27 1.230 1.469 1.650 1.00 0.00 H new ATOM 0 HA CYS A 27 0.824 1.254 -1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.970 0.747 1.243 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.328 0.230 -0.393 1.00 0.00 H new ATOM 375 N GLY A 28 -0.974 2.871 -1.820 1.00 0.00 N ATOM 376 CA GLY A 28 -1.898 3.894 -2.333 1.00 0.00 C ATOM 377 C GLY A 28 -2.253 3.697 -3.807 1.00 0.00 C ATOM 378 O GLY A 28 -2.619 4.700 -4.459 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.159 2.548 -4.296 1.00 0.00 O ATOM 0 H GLY A 28 -0.707 2.196 -2.536 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.813 3.879 -1.740 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.449 4.879 -2.202 1.00 0.00 H new