USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 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 TRP N :NH3+ 171:sc= -0.0836 (180deg=-0.181) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 78:sc= -1.85! USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.0333 K(o=-0.033,f=-0.57) USER MOD Single : A 14 GLN : amide:sc= -7.13 K(o=-7.1,f=-11!) USER MOD Single : A 15 ASN : amide:sc= -0.655 X(o=-0.66,f=-0.21) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -43:sc= 0.378 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 7.811 -3.331 9.750 1.00 0.00 N ATOM 2 CA TRP A 1 7.829 -3.750 8.319 1.00 0.00 C ATOM 3 C TRP A 1 6.566 -3.254 7.606 1.00 0.00 C ATOM 4 O TRP A 1 6.196 -3.750 6.560 1.00 0.00 O ATOM 5 CB TRP A 1 7.864 -5.279 8.360 1.00 0.00 C ATOM 6 CG TRP A 1 7.680 -5.821 6.980 1.00 0.00 C ATOM 7 CD1 TRP A 1 6.863 -6.848 6.652 1.00 0.00 C ATOM 8 CD2 TRP A 1 8.310 -5.388 5.740 1.00 0.00 C ATOM 9 NE1 TRP A 1 6.949 -7.071 5.290 1.00 0.00 N ATOM 10 CE2 TRP A 1 7.828 -6.196 4.683 1.00 0.00 C ATOM 11 CE3 TRP A 1 9.242 -4.380 5.433 1.00 0.00 C ATOM 12 CZ2 TRP A 1 8.258 -6.012 3.368 1.00 0.00 C ATOM 13 CZ3 TRP A 1 9.677 -4.193 4.111 1.00 0.00 C ATOM 14 CH2 TRP A 1 9.183 -5.006 3.080 1.00 0.00 C ATOM 0 H1 TRP A 1 8.589 -3.798 10.258 1.00 0.00 H new ATOM 0 H2 TRP A 1 7.927 -2.299 9.811 1.00 0.00 H new ATOM 0 H3 TRP A 1 6.904 -3.603 10.180 1.00 0.00 H new ATOM 0 HA TRP A 1 8.678 -3.338 7.774 1.00 0.00 H new ATOM 0 HB2 TRP A 1 8.814 -5.620 8.772 1.00 0.00 H new ATOM 0 HB3 TRP A 1 7.079 -5.653 9.017 1.00 0.00 H new ATOM 0 HD1 TRP A 1 6.244 -7.403 7.341 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.427 -7.794 4.794 1.00 0.00 H new ATOM 0 HE3 TRP A 1 9.625 -3.746 6.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 7.878 -6.643 2.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 10.396 -3.419 3.887 1.00 0.00 H new ATOM 0 HH2 TRP A 1 9.518 -4.854 2.064 1.00 0.00 H new ATOM 27 N CYS A 2 5.903 -2.279 8.166 1.00 0.00 N ATOM 28 CA CYS A 2 4.665 -1.748 7.526 1.00 0.00 C ATOM 29 C CYS A 2 5.010 -0.638 6.526 1.00 0.00 C ATOM 30 O CYS A 2 6.065 -0.038 6.593 1.00 0.00 O ATOM 31 CB CYS A 2 3.823 -1.215 8.690 1.00 0.00 C ATOM 32 SG CYS A 2 4.192 0.531 9.034 1.00 0.00 S ATOM 0 H CYS A 2 6.166 -1.826 9.041 1.00 0.00 H new ATOM 0 HA CYS A 2 4.129 -2.507 6.957 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.764 -1.325 8.455 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.015 -1.811 9.582 1.00 0.00 H new ATOM 37 N LYS A 3 4.126 -0.346 5.610 1.00 0.00 N ATOM 38 CA LYS A 3 4.409 0.736 4.632 1.00 0.00 C ATOM 39 C LYS A 3 3.684 2.011 5.058 1.00 0.00 C ATOM 40 O LYS A 3 2.513 1.991 5.378 1.00 0.00 O ATOM 41 CB LYS A 3 3.872 0.223 3.296 1.00 0.00 C ATOM 42 CG LYS A 3 4.920 -0.676 2.637 1.00 0.00 C ATOM 43 CD LYS A 3 5.838 0.168 1.750 1.00 0.00 C ATOM 44 CE LYS A 3 6.597 -0.745 0.784 1.00 0.00 C ATOM 45 NZ LYS A 3 7.517 0.163 0.042 1.00 0.00 N ATOM 0 H LYS A 3 3.224 -0.810 5.499 1.00 0.00 H new ATOM 0 HA LYS A 3 5.470 0.975 4.566 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.947 -0.333 3.453 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.633 1.061 2.642 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.506 -1.188 3.400 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.430 -1.446 2.041 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.251 0.898 1.192 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.541 0.728 2.366 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.150 -1.516 1.321 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.915 -1.257 0.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.073 -0.389 -0.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.962 0.882 -0.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.159 0.631 0.713 1.00 0.00 H new ATOM 59 N GLN A 4 4.370 3.118 5.069 1.00 0.00 N ATOM 60 CA GLN A 4 3.719 4.388 5.478 1.00 0.00 C ATOM 61 C GLN A 4 2.346 4.495 4.828 1.00 0.00 C ATOM 62 O GLN A 4 2.217 4.384 3.630 1.00 0.00 O ATOM 63 CB GLN A 4 4.638 5.476 4.939 1.00 0.00 C ATOM 64 CG GLN A 4 4.147 6.849 5.404 1.00 0.00 C ATOM 65 CD GLN A 4 5.293 7.591 6.093 1.00 0.00 C ATOM 66 OE1 GLN A 4 5.354 7.647 7.305 1.00 0.00 O ATOM 67 NE2 GLN A 4 6.215 8.165 5.367 1.00 0.00 N ATOM 0 H GLN A 4 5.354 3.197 4.812 1.00 0.00 H new ATOM 0 HA GLN A 4 3.576 4.460 6.556 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.658 5.308 5.286 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.661 5.438 3.850 1.00 0.00 H new ATOM 0 HG2 GLN A 4 3.785 7.426 4.553 1.00 0.00 H new ATOM 0 HG3 GLN A 4 3.308 6.734 6.091 1.00 0.00 H new ATOM 0 HE21 GLN A 4 6.165 8.119 4.349 1.00 0.00 H new ATOM 0 HE22 GLN A 4 6.985 8.659 5.818 1.00 0.00 H new ATOM 76 N SER A 5 1.318 4.711 5.593 1.00 0.00 N ATOM 77 CA SER A 5 -0.026 4.826 4.971 1.00 0.00 C ATOM 78 C SER A 5 -0.029 5.998 3.995 1.00 0.00 C ATOM 79 O SER A 5 -0.189 7.141 4.372 1.00 0.00 O ATOM 80 CB SER A 5 -0.992 5.073 6.128 1.00 0.00 C ATOM 81 OG SER A 5 -2.315 4.773 5.707 1.00 0.00 O ATOM 0 H SER A 5 1.347 4.812 6.608 1.00 0.00 H new ATOM 0 HA SER A 5 -0.309 3.935 4.411 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.720 4.453 6.982 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.929 6.111 6.455 1.00 0.00 H new ATOM 0 HG SER A 5 -2.448 3.802 5.712 1.00 0.00 H new ATOM 87 N GLY A 6 0.161 5.714 2.740 1.00 0.00 N ATOM 88 CA GLY A 6 0.186 6.798 1.720 1.00 0.00 C ATOM 89 C GLY A 6 1.375 6.582 0.779 1.00 0.00 C ATOM 90 O GLY A 6 1.619 7.366 -0.116 1.00 0.00 O ATOM 0 H GLY A 6 0.301 4.773 2.373 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.745 6.801 1.153 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.265 7.770 2.207 1.00 0.00 H new ATOM 94 N GLU A 7 2.113 5.518 0.967 1.00 0.00 N ATOM 95 CA GLU A 7 3.277 5.253 0.073 1.00 0.00 C ATOM 96 C GLU A 7 2.809 4.515 -1.172 1.00 0.00 C ATOM 97 O GLU A 7 1.634 4.331 -1.392 1.00 0.00 O ATOM 98 CB GLU A 7 4.231 4.370 0.882 1.00 0.00 C ATOM 99 CG GLU A 7 5.299 5.248 1.536 1.00 0.00 C ATOM 100 CD GLU A 7 6.173 4.394 2.455 1.00 0.00 C ATOM 101 OE1 GLU A 7 6.319 3.216 2.175 1.00 0.00 O ATOM 102 OE2 GLU A 7 6.683 4.934 3.423 1.00 0.00 O ATOM 0 H GLU A 7 1.960 4.824 1.699 1.00 0.00 H new ATOM 0 HA GLU A 7 3.762 6.175 -0.249 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.678 3.821 1.644 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.699 3.630 0.233 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.913 5.722 0.770 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.827 6.048 2.106 1.00 0.00 H new ATOM 109 N MET A 8 3.723 4.088 -1.983 1.00 0.00 N ATOM 110 CA MET A 8 3.337 3.347 -3.218 1.00 0.00 C ATOM 111 C MET A 8 3.210 1.857 -2.903 1.00 0.00 C ATOM 112 O MET A 8 4.151 1.229 -2.461 1.00 0.00 O ATOM 113 CB MET A 8 4.478 3.591 -4.206 1.00 0.00 C ATOM 114 CG MET A 8 4.151 2.914 -5.537 1.00 0.00 C ATOM 115 SD MET A 8 2.996 3.948 -6.471 1.00 0.00 S ATOM 116 CE MET A 8 4.156 4.479 -7.753 1.00 0.00 C ATOM 0 H MET A 8 4.726 4.217 -1.850 1.00 0.00 H new ATOM 0 HA MET A 8 2.380 3.678 -3.621 1.00 0.00 H new ATOM 0 HB2 MET A 8 4.622 4.661 -4.355 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.412 3.197 -3.805 1.00 0.00 H new ATOM 0 HG2 MET A 8 5.064 2.759 -6.112 1.00 0.00 H new ATOM 0 HG3 MET A 8 3.715 1.931 -5.360 1.00 0.00 H new ATOM 0 HE1 MET A 8 3.646 5.140 -8.454 1.00 0.00 H new ATOM 0 HE2 MET A 8 4.988 5.011 -7.293 1.00 0.00 H new ATOM 0 HE3 MET A 8 4.534 3.606 -8.286 1.00 0.00 H new ATOM 126 N CYS A 9 2.055 1.280 -3.106 1.00 0.00 N ATOM 127 CA CYS A 9 1.904 -0.171 -2.786 1.00 0.00 C ATOM 128 C CYS A 9 1.588 -0.995 -4.026 1.00 0.00 C ATOM 129 O CYS A 9 1.562 -0.504 -5.137 1.00 0.00 O ATOM 130 CB CYS A 9 0.735 -0.251 -1.818 1.00 0.00 C ATOM 131 SG CYS A 9 -0.715 0.525 -2.565 1.00 0.00 S ATOM 0 H CYS A 9 1.222 1.741 -3.473 1.00 0.00 H new ATOM 0 HA CYS A 9 2.830 -0.570 -2.371 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.520 -1.292 -1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.988 0.249 -0.883 1.00 0.00 H new ATOM 136 N ASN A 10 1.344 -2.258 -3.823 1.00 0.00 N ATOM 137 CA ASN A 10 1.019 -3.161 -4.956 1.00 0.00 C ATOM 138 C ASN A 10 -0.458 -3.552 -4.894 1.00 0.00 C ATOM 139 O ASN A 10 -1.001 -3.784 -3.831 1.00 0.00 O ATOM 140 CB ASN A 10 1.899 -4.394 -4.745 1.00 0.00 C ATOM 141 CG ASN A 10 3.276 -3.985 -4.208 1.00 0.00 C ATOM 142 OD1 ASN A 10 3.854 -3.016 -4.657 1.00 0.00 O ATOM 143 ND2 ASN A 10 3.826 -4.689 -3.257 1.00 0.00 N ATOM 0 H ASN A 10 1.357 -2.707 -2.907 1.00 0.00 H new ATOM 0 HA ASN A 10 1.196 -2.694 -5.925 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.417 -5.077 -4.045 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.014 -4.931 -5.686 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.741 -4.425 -2.891 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.341 -5.503 -2.879 1.00 0.00 H new ATOM 150 N LEU A 11 -1.114 -3.634 -6.017 1.00 0.00 N ATOM 151 CA LEU A 11 -2.552 -4.020 -6.004 1.00 0.00 C ATOM 152 C LEU A 11 -2.680 -5.543 -5.993 1.00 0.00 C ATOM 153 O LEU A 11 -3.458 -6.117 -6.729 1.00 0.00 O ATOM 154 CB LEU A 11 -3.139 -3.442 -7.290 1.00 0.00 C ATOM 155 CG LEU A 11 -4.497 -2.813 -6.984 1.00 0.00 C ATOM 156 CD1 LEU A 11 -5.429 -3.871 -6.391 1.00 0.00 C ATOM 157 CD2 LEU A 11 -4.312 -1.678 -5.975 1.00 0.00 C ATOM 0 H LEU A 11 -0.719 -3.451 -6.940 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.072 -3.645 -5.122 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.465 -2.695 -7.708 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.249 -4.227 -8.039 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.932 -2.421 -7.903 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.398 -3.421 -6.173 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.559 -4.683 -7.106 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.996 -4.263 -5.471 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.279 -1.226 -5.754 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.878 -2.074 -5.057 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.647 -0.923 -6.394 1.00 0.00 H new ATOM 169 N LEU A 12 -1.916 -6.202 -5.166 1.00 0.00 N ATOM 170 CA LEU A 12 -1.992 -7.689 -5.113 1.00 0.00 C ATOM 171 C LEU A 12 -1.727 -8.195 -3.695 1.00 0.00 C ATOM 172 O LEU A 12 -2.316 -9.163 -3.254 1.00 0.00 O ATOM 173 CB LEU A 12 -0.904 -8.187 -6.070 1.00 0.00 C ATOM 174 CG LEU A 12 0.341 -7.300 -5.977 1.00 0.00 C ATOM 175 CD1 LEU A 12 1.593 -8.153 -6.187 1.00 0.00 C ATOM 176 CD2 LEU A 12 0.277 -6.217 -7.057 1.00 0.00 C ATOM 0 H LEU A 12 -1.245 -5.777 -4.527 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.981 -8.051 -5.396 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.642 -9.217 -5.828 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.283 -8.186 -7.092 1.00 0.00 H new ATOM 0 HG LEU A 12 0.380 -6.832 -4.993 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.479 -7.521 -6.121 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.640 -8.926 -5.419 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.554 -8.621 -7.171 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.163 -5.585 -6.992 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.237 -6.686 -8.040 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.615 -5.608 -6.909 1.00 0.00 H new ATOM 188 N ASP A 13 -0.845 -7.560 -2.975 1.00 0.00 N ATOM 189 CA ASP A 13 -0.551 -8.023 -1.591 1.00 0.00 C ATOM 190 C ASP A 13 0.241 -6.960 -0.827 1.00 0.00 C ATOM 191 O ASP A 13 1.296 -7.226 -0.287 1.00 0.00 O ATOM 192 CB ASP A 13 0.285 -9.291 -1.776 1.00 0.00 C ATOM 193 CG ASP A 13 1.598 -8.937 -2.476 1.00 0.00 C ATOM 194 OD1 ASP A 13 1.784 -7.772 -2.788 1.00 0.00 O ATOM 195 OD2 ASP A 13 2.395 -9.836 -2.687 1.00 0.00 O ATOM 0 H ASP A 13 -0.317 -6.744 -3.284 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.457 -8.208 -1.014 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.488 -9.750 -0.808 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.269 -10.022 -2.366 1.00 0.00 H new ATOM 200 N GLN A 14 -0.260 -5.755 -0.772 1.00 0.00 N ATOM 201 CA GLN A 14 0.471 -4.682 -0.034 1.00 0.00 C ATOM 202 C GLN A 14 0.242 -4.818 1.475 1.00 0.00 C ATOM 203 O GLN A 14 -0.784 -5.293 1.919 1.00 0.00 O ATOM 204 CB GLN A 14 -0.114 -3.365 -0.530 1.00 0.00 C ATOM 205 CG GLN A 14 0.273 -2.245 0.447 1.00 0.00 C ATOM 206 CD GLN A 14 1.797 -2.147 0.535 1.00 0.00 C ATOM 207 OE1 GLN A 14 2.329 -1.612 1.488 1.00 0.00 O ATOM 208 NE2 GLN A 14 2.528 -2.643 -0.425 1.00 0.00 N ATOM 0 H GLN A 14 -1.139 -5.467 -1.203 1.00 0.00 H new ATOM 0 HA GLN A 14 1.545 -4.742 -0.208 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.260 -3.139 -1.528 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.199 -3.440 -0.606 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.144 -1.295 0.112 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.146 -2.447 1.433 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.083 -3.092 -1.225 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.545 -2.582 -0.375 1.00 0.00 H new ATOM 217 N ASN A 15 1.191 -4.393 2.263 1.00 0.00 N ATOM 218 CA ASN A 15 1.033 -4.487 3.741 1.00 0.00 C ATOM 219 C ASN A 15 1.087 -3.088 4.370 1.00 0.00 C ATOM 220 O ASN A 15 1.982 -2.773 5.132 1.00 0.00 O ATOM 221 CB ASN A 15 2.216 -5.333 4.214 1.00 0.00 C ATOM 222 CG ASN A 15 3.492 -4.883 3.498 1.00 0.00 C ATOM 223 OD1 ASN A 15 4.186 -4.002 3.965 1.00 0.00 O ATOM 224 ND2 ASN A 15 3.835 -5.454 2.374 1.00 0.00 N ATOM 0 H ASN A 15 2.070 -3.984 1.946 1.00 0.00 H new ATOM 0 HA ASN A 15 0.078 -4.927 4.026 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.338 -5.233 5.293 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.026 -6.387 4.011 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.684 -5.160 1.891 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.254 -6.194 1.980 1.00 0.00 H new ATOM 231 N CYS A 16 0.139 -2.243 4.058 1.00 0.00 N ATOM 232 CA CYS A 16 0.149 -0.874 4.649 1.00 0.00 C ATOM 233 C CYS A 16 0.265 -0.965 6.171 1.00 0.00 C ATOM 234 O CYS A 16 0.103 -2.018 6.755 1.00 0.00 O ATOM 235 CB CYS A 16 -1.187 -0.248 4.252 1.00 0.00 C ATOM 236 SG CYS A 16 -1.400 -0.347 2.457 1.00 0.00 S ATOM 0 H CYS A 16 -0.636 -2.440 3.424 1.00 0.00 H new ATOM 0 HA CYS A 16 0.991 -0.280 4.294 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.005 -0.765 4.754 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.222 0.792 4.575 1.00 0.00 H new ATOM 241 N CYS A 17 0.559 0.126 6.817 1.00 0.00 N ATOM 242 CA CYS A 17 0.701 0.099 8.301 1.00 0.00 C ATOM 243 C CYS A 17 -0.651 -0.075 8.998 1.00 0.00 C ATOM 244 O CYS A 17 -0.741 -0.722 10.021 1.00 0.00 O ATOM 245 CB CYS A 17 1.322 1.445 8.671 1.00 0.00 C ATOM 246 SG CYS A 17 2.545 1.208 9.988 1.00 0.00 S ATOM 0 H CYS A 17 0.708 1.037 6.383 1.00 0.00 H new ATOM 0 HA CYS A 17 1.314 -0.743 8.620 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.796 1.891 7.797 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.547 2.136 9.001 1.00 0.00 H new ATOM 251 N ASP A 18 -1.698 0.499 8.477 1.00 0.00 N ATOM 252 CA ASP A 18 -3.018 0.347 9.162 1.00 0.00 C ATOM 253 C ASP A 18 -4.196 0.550 8.204 1.00 0.00 C ATOM 254 O ASP A 18 -5.294 0.852 8.629 1.00 0.00 O ATOM 255 CB ASP A 18 -3.020 1.433 10.237 1.00 0.00 C ATOM 256 CG ASP A 18 -3.940 1.010 11.383 1.00 0.00 C ATOM 257 OD1 ASP A 18 -5.025 0.531 11.100 1.00 0.00 O ATOM 258 OD2 ASP A 18 -3.544 1.173 12.525 1.00 0.00 O ATOM 0 H ASP A 18 -1.703 1.057 7.623 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.138 -0.658 9.566 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.008 1.594 10.609 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.359 2.379 9.814 1.00 0.00 H new ATOM 263 N GLY A 19 -4.001 0.388 6.925 1.00 0.00 N ATOM 264 CA GLY A 19 -5.139 0.575 5.992 1.00 0.00 C ATOM 265 C GLY A 19 -5.126 -0.528 4.939 1.00 0.00 C ATOM 266 O GLY A 19 -5.195 -1.702 5.242 1.00 0.00 O ATOM 0 H GLY A 19 -3.112 0.137 6.492 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.080 0.555 6.542 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.071 1.551 5.511 1.00 0.00 H new ATOM 270 N TYR A 20 -5.047 -0.147 3.701 1.00 0.00 N ATOM 271 CA TYR A 20 -5.039 -1.141 2.599 1.00 0.00 C ATOM 272 C TYR A 20 -4.478 -0.490 1.332 1.00 0.00 C ATOM 273 O TYR A 20 -4.419 0.716 1.226 1.00 0.00 O ATOM 274 CB TYR A 20 -6.509 -1.496 2.406 1.00 0.00 C ATOM 275 CG TYR A 20 -6.834 -2.779 3.136 1.00 0.00 C ATOM 276 CD1 TYR A 20 -6.570 -4.016 2.535 1.00 0.00 C ATOM 277 CD2 TYR A 20 -7.413 -2.730 4.410 1.00 0.00 C ATOM 278 CE1 TYR A 20 -6.884 -5.204 3.209 1.00 0.00 C ATOM 279 CE2 TYR A 20 -7.724 -3.916 5.085 1.00 0.00 C ATOM 280 CZ TYR A 20 -7.461 -5.153 4.483 1.00 0.00 C ATOM 281 OH TYR A 20 -7.773 -6.324 5.147 1.00 0.00 O ATOM 0 H TYR A 20 -4.987 0.826 3.400 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.426 -2.017 2.814 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.138 -0.687 2.778 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.728 -1.607 1.344 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.124 -4.055 1.552 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -7.620 -1.776 4.872 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.681 -6.158 2.746 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.166 -3.877 6.069 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.165 -6.111 6.019 1.00 0.00 H new ATOM 291 N CYS A 21 -4.068 -1.263 0.365 1.00 0.00 N ATOM 292 CA CYS A 21 -3.524 -0.641 -0.873 1.00 0.00 C ATOM 293 C CYS A 21 -4.628 -0.443 -1.915 1.00 0.00 C ATOM 294 O CYS A 21 -5.150 -1.391 -2.468 1.00 0.00 O ATOM 295 CB CYS A 21 -2.476 -1.618 -1.401 1.00 0.00 C ATOM 296 SG CYS A 21 -1.904 -1.044 -3.016 1.00 0.00 S ATOM 0 H CYS A 21 -4.085 -2.283 0.377 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.100 0.342 -0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.639 -1.685 -0.706 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.901 -2.618 -1.485 1.00 0.00 H new ATOM 301 N ILE A 22 -4.965 0.784 -2.205 1.00 0.00 N ATOM 302 CA ILE A 22 -6.010 1.051 -3.232 1.00 0.00 C ATOM 303 C ILE A 22 -5.358 1.743 -4.424 1.00 0.00 C ATOM 304 O ILE A 22 -4.486 2.566 -4.258 1.00 0.00 O ATOM 305 CB ILE A 22 -7.026 1.978 -2.564 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.293 3.051 -1.741 1.00 0.00 C ATOM 307 CG2 ILE A 22 -7.959 1.157 -1.665 1.00 0.00 C ATOM 308 CD1 ILE A 22 -6.022 2.548 -0.319 1.00 0.00 C ATOM 0 H ILE A 22 -4.560 1.615 -1.773 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.491 0.140 -3.588 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.622 2.475 -3.330 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.352 3.310 -2.227 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.893 3.960 -1.703 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.682 1.820 -1.190 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.486 0.417 -2.267 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.373 0.650 -0.898 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.503 3.321 0.248 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.967 2.313 0.170 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.403 1.652 -0.362 1.00 0.00 H new ATOM 320 N VAL A 23 -5.748 1.406 -5.621 1.00 0.00 N ATOM 321 CA VAL A 23 -5.113 2.041 -6.811 1.00 0.00 C ATOM 322 C VAL A 23 -3.603 1.783 -6.771 1.00 0.00 C ATOM 323 O VAL A 23 -3.118 0.820 -7.330 1.00 0.00 O ATOM 324 CB VAL A 23 -5.420 3.536 -6.692 1.00 0.00 C ATOM 325 CG1 VAL A 23 -4.723 4.291 -7.827 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.931 3.753 -6.796 1.00 0.00 C ATOM 0 H VAL A 23 -6.476 0.722 -5.828 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.488 1.642 -7.753 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.061 3.906 -5.732 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.941 5.356 -7.743 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.646 4.135 -7.761 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.085 3.921 -8.786 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.152 4.817 -6.712 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.286 3.384 -7.758 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.432 3.213 -5.993 1.00 0.00 H new ATOM 336 N LEU A 24 -2.858 2.624 -6.108 1.00 0.00 N ATOM 337 CA LEU A 24 -1.382 2.407 -6.034 1.00 0.00 C ATOM 338 C LEU A 24 -0.791 3.106 -4.816 1.00 0.00 C ATOM 339 O LEU A 24 0.368 3.470 -4.795 1.00 0.00 O ATOM 340 CB LEU A 24 -0.834 3.018 -7.317 1.00 0.00 C ATOM 341 CG LEU A 24 -0.609 1.911 -8.337 1.00 0.00 C ATOM 342 CD1 LEU A 24 -1.092 2.382 -9.708 1.00 0.00 C ATOM 343 CD2 LEU A 24 0.882 1.580 -8.393 1.00 0.00 C ATOM 0 H LEU A 24 -3.203 3.448 -5.616 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.129 1.351 -5.937 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.533 3.756 -7.711 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.101 3.540 -7.116 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.166 1.019 -8.050 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.932 1.592 -10.441 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.154 2.621 -9.657 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.534 3.270 -10.005 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.052 0.787 -9.122 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.441 2.468 -8.686 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.218 1.248 -7.411 1.00 0.00 H new ATOM 355 N VAL A 25 -1.575 3.295 -3.801 1.00 0.00 N ATOM 356 CA VAL A 25 -1.051 3.973 -2.589 1.00 0.00 C ATOM 357 C VAL A 25 -1.671 3.383 -1.318 1.00 0.00 C ATOM 358 O VAL A 25 -2.853 3.103 -1.255 1.00 0.00 O ATOM 359 CB VAL A 25 -1.438 5.454 -2.732 1.00 0.00 C ATOM 360 CG1 VAL A 25 -0.243 6.245 -3.266 1.00 0.00 C ATOM 361 CG2 VAL A 25 -2.621 5.621 -3.697 1.00 0.00 C ATOM 0 H VAL A 25 -2.554 3.011 -3.756 1.00 0.00 H new ATOM 0 HA VAL A 25 0.028 3.843 -2.503 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.730 5.828 -1.751 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.518 7.295 -3.367 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.593 6.154 -2.572 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.049 5.851 -4.239 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.876 6.678 -3.781 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.347 5.234 -4.679 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.481 5.070 -3.317 1.00 0.00 H new ATOM 371 N CYS A 26 -0.869 3.201 -0.304 1.00 0.00 N ATOM 372 CA CYS A 26 -1.379 2.641 0.982 1.00 0.00 C ATOM 373 C CYS A 26 -2.236 3.679 1.712 1.00 0.00 C ATOM 374 O CYS A 26 -1.906 4.848 1.757 1.00 0.00 O ATOM 375 CB CYS A 26 -0.127 2.327 1.804 1.00 0.00 C ATOM 376 SG CYS A 26 0.244 0.559 1.709 1.00 0.00 S ATOM 0 H CYS A 26 0.128 3.418 -0.311 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.002 1.761 0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.718 2.905 1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.280 2.620 2.843 1.00 0.00 H new ATOM 381 N THR A 27 -3.330 3.263 2.287 1.00 0.00 N ATOM 382 CA THR A 27 -4.202 4.231 3.016 1.00 0.00 C ATOM 383 C THR A 27 -4.347 3.818 4.485 1.00 0.00 C ATOM 384 O THR A 27 -5.228 4.347 5.144 1.00 0.00 O ATOM 385 CB THR A 27 -5.553 4.168 2.300 1.00 0.00 C ATOM 386 OG1 THR A 27 -6.362 5.255 2.727 1.00 0.00 O ATOM 387 CG2 THR A 27 -6.258 2.849 2.629 1.00 0.00 C ATOM 388 OXT THR A 27 -3.575 2.982 4.925 1.00 0.00 O ATOM 0 H THR A 27 -3.659 2.297 2.285 1.00 0.00 H new ATOM 0 HA THR A 27 -3.788 5.239 3.014 1.00 0.00 H new ATOM 0 HB THR A 27 -5.392 4.228 1.224 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.286 5.357 3.699 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.219 2.812 2.116 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.639 2.014 2.301 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.419 2.781 3.705 1.00 0.00 H new TER 396 THR A 27