USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=3 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 Set 1.1: A 5 SER OG : rot -66:sc= 0.777 USER MOD Set 1.2: A 27 THR OG1 : rot 140:sc= -0.314 USER MOD Single : A 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.113 X(o=-0.11,f=-0.29) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.47 K(o=-0.47,f=-1.5!) USER MOD Single : A 14 GLN : amide:sc= -3.43! C(o=-3.4!,f=-12!) USER MOD Single : A 15 ASN : amide:sc= -0.788 X(o=-0.79,f=-0.68) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 7.749 -4.110 9.162 1.00 0.00 N ATOM 2 CA TRP A 1 7.606 -4.254 7.683 1.00 0.00 C ATOM 3 C TRP A 1 6.268 -3.671 7.222 1.00 0.00 C ATOM 4 O TRP A 1 5.489 -4.329 6.560 1.00 0.00 O ATOM 5 CB TRP A 1 7.652 -5.760 7.420 1.00 0.00 C ATOM 6 CG TRP A 1 7.535 -6.013 5.951 1.00 0.00 C ATOM 7 CD1 TRP A 1 6.513 -6.671 5.356 1.00 0.00 C ATOM 8 CD2 TRP A 1 8.450 -5.627 4.884 1.00 0.00 C ATOM 9 NE1 TRP A 1 6.742 -6.712 3.993 1.00 0.00 N ATOM 10 CE2 TRP A 1 7.923 -6.082 3.653 1.00 0.00 C ATOM 11 CE3 TRP A 1 9.673 -4.933 4.866 1.00 0.00 C ATOM 12 CZ2 TRP A 1 8.585 -5.856 2.445 1.00 0.00 C ATOM 13 CZ3 TRP A 1 10.342 -4.704 3.652 1.00 0.00 C ATOM 14 CH2 TRP A 1 9.799 -5.164 2.445 1.00 0.00 C ATOM 0 H1 TRP A 1 8.661 -4.509 9.463 1.00 0.00 H new ATOM 0 H2 TRP A 1 7.711 -3.103 9.418 1.00 0.00 H new ATOM 0 H3 TRP A 1 6.975 -4.618 9.637 1.00 0.00 H new ATOM 0 HA TRP A 1 8.389 -3.723 7.141 1.00 0.00 H new ATOM 0 HB2 TRP A 1 8.585 -6.178 7.799 1.00 0.00 H new ATOM 0 HB3 TRP A 1 6.841 -6.258 7.951 1.00 0.00 H new ATOM 0 HD1 TRP A 1 5.659 -7.095 5.863 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.115 -7.154 3.321 1.00 0.00 H new ATOM 0 HE3 TRP A 1 10.100 -4.574 5.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 8.162 -6.213 1.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 11.281 -4.170 3.649 1.00 0.00 H new ATOM 0 HH2 TRP A 1 10.318 -4.984 1.515 1.00 0.00 H new ATOM 27 N CYS A 2 5.992 -2.442 7.564 1.00 0.00 N ATOM 28 CA CYS A 2 4.703 -1.825 7.140 1.00 0.00 C ATOM 29 C CYS A 2 4.973 -0.572 6.297 1.00 0.00 C ATOM 30 O CYS A 2 6.062 -0.034 6.302 1.00 0.00 O ATOM 31 CB CYS A 2 3.965 -1.512 8.449 1.00 0.00 C ATOM 32 SG CYS A 2 4.228 0.203 8.989 1.00 0.00 S ATOM 0 H CYS A 2 6.602 -1.840 8.117 1.00 0.00 H new ATOM 0 HA CYS A 2 4.101 -2.478 6.508 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.898 -1.690 8.314 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.306 -2.193 9.229 1.00 0.00 H new ATOM 37 N LYS A 3 3.997 -0.112 5.560 1.00 0.00 N ATOM 38 CA LYS A 3 4.214 1.085 4.714 1.00 0.00 C ATOM 39 C LYS A 3 3.448 2.280 5.278 1.00 0.00 C ATOM 40 O LYS A 3 2.372 2.139 5.828 1.00 0.00 O ATOM 41 CB LYS A 3 3.662 0.687 3.348 1.00 0.00 C ATOM 42 CG LYS A 3 4.180 -0.704 2.971 1.00 0.00 C ATOM 43 CD LYS A 3 4.811 -0.655 1.578 1.00 0.00 C ATOM 44 CE LYS A 3 6.328 -0.823 1.698 1.00 0.00 C ATOM 45 NZ LYS A 3 6.897 0.114 0.690 1.00 0.00 N ATOM 0 H LYS A 3 3.062 -0.517 5.511 1.00 0.00 H new ATOM 0 HA LYS A 3 5.262 1.382 4.667 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.572 0.687 3.371 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.965 1.415 2.596 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.915 -1.040 3.703 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.362 -1.424 2.986 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.396 -1.444 0.951 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.577 0.293 1.094 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.674 -0.581 2.703 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.629 -1.851 1.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.935 0.057 0.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.555 -0.145 -0.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.599 1.085 0.912 1.00 0.00 H new ATOM 59 N GLN A 4 3.991 3.454 5.137 1.00 0.00 N ATOM 60 CA GLN A 4 3.301 4.664 5.652 1.00 0.00 C ATOM 61 C GLN A 4 1.966 4.835 4.943 1.00 0.00 C ATOM 62 O GLN A 4 1.926 5.040 3.754 1.00 0.00 O ATOM 63 CB GLN A 4 4.223 5.811 5.269 1.00 0.00 C ATOM 64 CG GLN A 4 3.813 7.077 6.020 1.00 0.00 C ATOM 65 CD GLN A 4 4.793 7.328 7.167 1.00 0.00 C ATOM 66 OE1 GLN A 4 5.992 7.331 6.966 1.00 0.00 O ATOM 67 NE2 GLN A 4 4.334 7.541 8.369 1.00 0.00 N ATOM 0 H GLN A 4 4.888 3.628 4.684 1.00 0.00 H new ATOM 0 HA GLN A 4 3.106 4.612 6.723 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.255 5.555 5.506 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.176 5.984 4.194 1.00 0.00 H new ATOM 0 HG2 GLN A 4 3.805 7.929 5.341 1.00 0.00 H new ATOM 0 HG3 GLN A 4 2.800 6.970 6.409 1.00 0.00 H new ATOM 0 HE21 GLN A 4 3.328 7.539 8.539 1.00 0.00 H new ATOM 0 HE22 GLN A 4 4.981 7.710 9.139 1.00 0.00 H new ATOM 76 N SER A 5 0.874 4.765 5.644 1.00 0.00 N ATOM 77 CA SER A 5 -0.429 4.941 4.949 1.00 0.00 C ATOM 78 C SER A 5 -0.347 6.173 4.046 1.00 0.00 C ATOM 79 O SER A 5 -0.482 7.296 4.486 1.00 0.00 O ATOM 80 CB SER A 5 -1.463 5.140 6.057 1.00 0.00 C ATOM 81 OG SER A 5 -2.369 4.045 6.056 1.00 0.00 O ATOM 0 H SER A 5 0.824 4.597 6.649 1.00 0.00 H new ATOM 0 HA SER A 5 -0.693 4.089 4.322 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.966 5.215 7.024 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.003 6.074 5.903 1.00 0.00 H new ATOM 0 HG SER A 5 -2.889 4.052 5.226 1.00 0.00 H new ATOM 87 N GLY A 6 -0.103 5.958 2.786 1.00 0.00 N ATOM 88 CA GLY A 6 0.019 7.098 1.834 1.00 0.00 C ATOM 89 C GLY A 6 1.221 6.861 0.910 1.00 0.00 C ATOM 90 O GLY A 6 1.520 7.666 0.049 1.00 0.00 O ATOM 0 H GLY A 6 0.018 5.035 2.370 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.893 7.194 1.245 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.145 8.032 2.382 1.00 0.00 H new ATOM 94 N GLU A 7 1.903 5.756 1.074 1.00 0.00 N ATOM 95 CA GLU A 7 3.075 5.457 0.200 1.00 0.00 C ATOM 96 C GLU A 7 2.625 4.587 -0.961 1.00 0.00 C ATOM 97 O GLU A 7 1.451 4.428 -1.202 1.00 0.00 O ATOM 98 CB GLU A 7 4.048 4.684 1.095 1.00 0.00 C ATOM 99 CG GLU A 7 5.098 5.644 1.655 1.00 0.00 C ATOM 100 CD GLU A 7 6.370 5.560 0.809 1.00 0.00 C ATOM 101 OE1 GLU A 7 6.794 4.452 0.522 1.00 0.00 O ATOM 102 OE2 GLU A 7 6.897 6.603 0.462 1.00 0.00 O ATOM 0 H GLU A 7 1.697 5.047 1.778 1.00 0.00 H new ATOM 0 HA GLU A 7 3.532 6.355 -0.215 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.506 4.205 1.910 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.532 3.891 0.525 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.713 6.664 1.651 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.321 5.391 2.692 1.00 0.00 H new ATOM 109 N MET A 8 3.547 4.020 -1.673 1.00 0.00 N ATOM 110 CA MET A 8 3.169 3.137 -2.817 1.00 0.00 C ATOM 111 C MET A 8 2.757 1.763 -2.271 1.00 0.00 C ATOM 112 O MET A 8 3.199 1.357 -1.215 1.00 0.00 O ATOM 113 CB MET A 8 4.431 3.026 -3.673 1.00 0.00 C ATOM 114 CG MET A 8 4.404 4.098 -4.765 1.00 0.00 C ATOM 115 SD MET A 8 5.359 3.528 -6.194 1.00 0.00 S ATOM 116 CE MET A 8 4.049 3.705 -7.430 1.00 0.00 C ATOM 0 H MET A 8 4.550 4.125 -1.518 1.00 0.00 H new ATOM 0 HA MET A 8 2.332 3.526 -3.397 1.00 0.00 H new ATOM 0 HB2 MET A 8 5.317 3.148 -3.050 1.00 0.00 H new ATOM 0 HB3 MET A 8 4.492 2.035 -4.123 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.376 4.305 -5.061 1.00 0.00 H new ATOM 0 HG3 MET A 8 4.820 5.031 -4.384 1.00 0.00 H new ATOM 0 HE1 MET A 8 4.427 3.402 -8.406 1.00 0.00 H new ATOM 0 HE2 MET A 8 3.203 3.075 -7.156 1.00 0.00 H new ATOM 0 HE3 MET A 8 3.727 4.746 -7.473 1.00 0.00 H new ATOM 126 N CYS A 9 1.909 1.043 -2.961 1.00 0.00 N ATOM 127 CA CYS A 9 1.489 -0.289 -2.431 1.00 0.00 C ATOM 128 C CYS A 9 1.224 -1.286 -3.552 1.00 0.00 C ATOM 129 O CYS A 9 1.463 -1.028 -4.716 1.00 0.00 O ATOM 130 CB CYS A 9 0.194 -0.025 -1.669 1.00 0.00 C ATOM 131 SG CYS A 9 -1.097 0.472 -2.838 1.00 0.00 S ATOM 0 H CYS A 9 1.495 1.314 -3.853 1.00 0.00 H new ATOM 0 HA CYS A 9 2.271 -0.722 -1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.113 -0.921 -1.129 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.349 0.757 -0.926 1.00 0.00 H new ATOM 136 N ASN A 10 0.719 -2.426 -3.186 1.00 0.00 N ATOM 137 CA ASN A 10 0.407 -3.481 -4.189 1.00 0.00 C ATOM 138 C ASN A 10 -1.040 -3.949 -4.001 1.00 0.00 C ATOM 139 O ASN A 10 -1.396 -4.494 -2.976 1.00 0.00 O ATOM 140 CB ASN A 10 1.382 -4.618 -3.881 1.00 0.00 C ATOM 141 CG ASN A 10 2.639 -4.468 -4.740 1.00 0.00 C ATOM 142 OD1 ASN A 10 3.055 -3.368 -5.045 1.00 0.00 O ATOM 143 ND2 ASN A 10 3.270 -5.538 -5.144 1.00 0.00 N ATOM 0 H ASN A 10 0.505 -2.677 -2.221 1.00 0.00 H new ATOM 0 HA ASN A 10 0.507 -3.131 -5.216 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.649 -4.605 -2.824 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.908 -5.580 -4.078 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.111 -5.449 -5.715 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.922 -6.462 -4.889 1.00 0.00 H new ATOM 150 N LEU A 11 -1.879 -3.728 -4.975 1.00 0.00 N ATOM 151 CA LEU A 11 -3.306 -4.147 -4.844 1.00 0.00 C ATOM 152 C LEU A 11 -3.417 -5.526 -4.180 1.00 0.00 C ATOM 153 O LEU A 11 -4.376 -5.811 -3.490 1.00 0.00 O ATOM 154 CB LEU A 11 -3.838 -4.196 -6.278 1.00 0.00 C ATOM 155 CG LEU A 11 -3.882 -2.777 -6.852 1.00 0.00 C ATOM 156 CD1 LEU A 11 -3.717 -2.837 -8.371 1.00 0.00 C ATOM 157 CD2 LEU A 11 -5.226 -2.129 -6.511 1.00 0.00 C ATOM 0 H LEU A 11 -1.639 -3.275 -5.857 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.873 -3.459 -4.217 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.199 -4.830 -6.893 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.834 -4.638 -6.293 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.074 -2.186 -6.421 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.748 -1.827 -8.781 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.760 -3.298 -8.615 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.525 -3.428 -8.802 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.257 -1.119 -6.920 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.034 -2.720 -6.942 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.345 -2.086 -5.428 1.00 0.00 H new ATOM 169 N LEU A 12 -2.454 -6.385 -4.384 1.00 0.00 N ATOM 170 CA LEU A 12 -2.530 -7.741 -3.759 1.00 0.00 C ATOM 171 C LEU A 12 -1.432 -7.918 -2.704 1.00 0.00 C ATOM 172 O LEU A 12 -1.708 -8.143 -1.542 1.00 0.00 O ATOM 173 CB LEU A 12 -2.318 -8.726 -4.911 1.00 0.00 C ATOM 174 CG LEU A 12 -3.562 -8.761 -5.802 1.00 0.00 C ATOM 175 CD1 LEU A 12 -4.814 -8.929 -4.938 1.00 0.00 C ATOM 176 CD2 LEU A 12 -3.659 -7.453 -6.591 1.00 0.00 C ATOM 0 H LEU A 12 -1.624 -6.210 -4.951 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.482 -7.897 -3.252 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.448 -8.431 -5.498 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.114 -9.722 -4.517 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.487 -9.601 -6.493 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.697 -8.953 -5.577 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.747 -9.861 -4.377 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.892 -8.092 -4.244 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.544 -7.476 -7.226 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.731 -6.615 -5.898 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.770 -7.336 -7.211 1.00 0.00 H new ATOM 188 N ASP A 13 -0.191 -7.831 -3.097 1.00 0.00 N ATOM 189 CA ASP A 13 0.916 -8.008 -2.112 1.00 0.00 C ATOM 190 C ASP A 13 1.212 -6.691 -1.390 1.00 0.00 C ATOM 191 O ASP A 13 2.351 -6.295 -1.248 1.00 0.00 O ATOM 192 CB ASP A 13 2.121 -8.445 -2.945 1.00 0.00 C ATOM 193 CG ASP A 13 2.042 -9.950 -3.204 1.00 0.00 C ATOM 194 OD1 ASP A 13 1.925 -10.692 -2.243 1.00 0.00 O ATOM 195 OD2 ASP A 13 2.100 -10.336 -4.360 1.00 0.00 O ATOM 0 H ASP A 13 0.105 -7.645 -4.055 1.00 0.00 H new ATOM 0 HA ASP A 13 0.664 -8.736 -1.341 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.139 -7.903 -3.890 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.046 -8.203 -2.421 1.00 0.00 H new ATOM 200 N GLN A 14 0.199 -6.013 -0.926 1.00 0.00 N ATOM 201 CA GLN A 14 0.435 -4.728 -0.209 1.00 0.00 C ATOM 202 C GLN A 14 0.812 -5.010 1.250 1.00 0.00 C ATOM 203 O GLN A 14 0.523 -6.061 1.787 1.00 0.00 O ATOM 204 CB GLN A 14 -0.897 -3.967 -0.311 1.00 0.00 C ATOM 205 CG GLN A 14 -1.159 -3.162 0.971 1.00 0.00 C ATOM 206 CD GLN A 14 -1.775 -4.081 2.028 1.00 0.00 C ATOM 207 OE1 GLN A 14 -1.120 -4.459 2.979 1.00 0.00 O ATOM 208 NE2 GLN A 14 -3.019 -4.457 1.900 1.00 0.00 N ATOM 0 H GLN A 14 -0.779 -6.291 -1.012 1.00 0.00 H new ATOM 0 HA GLN A 14 1.254 -4.148 -0.634 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.874 -3.296 -1.170 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.712 -4.671 -0.478 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.228 -2.735 1.342 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.830 -2.329 0.761 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.568 -4.139 1.101 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.441 -5.068 2.599 1.00 0.00 H new ATOM 217 N ASN A 15 1.450 -4.072 1.893 1.00 0.00 N ATOM 218 CA ASN A 15 1.840 -4.274 3.316 1.00 0.00 C ATOM 219 C ASN A 15 1.671 -2.969 4.093 1.00 0.00 C ATOM 220 O ASN A 15 2.485 -2.623 4.927 1.00 0.00 O ATOM 221 CB ASN A 15 3.313 -4.684 3.270 1.00 0.00 C ATOM 222 CG ASN A 15 3.459 -5.966 2.452 1.00 0.00 C ATOM 223 OD1 ASN A 15 3.249 -7.050 2.956 1.00 0.00 O ATOM 224 ND2 ASN A 15 3.815 -5.886 1.199 1.00 0.00 N ATOM 0 H ASN A 15 1.719 -3.173 1.494 1.00 0.00 H new ATOM 0 HA ASN A 15 1.225 -5.025 3.813 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.910 -3.887 2.827 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.690 -4.840 4.281 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.917 -6.735 0.643 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.991 -4.975 0.776 1.00 0.00 H new ATOM 231 N CYS A 16 0.620 -2.239 3.832 1.00 0.00 N ATOM 232 CA CYS A 16 0.410 -0.962 4.565 1.00 0.00 C ATOM 233 C CYS A 16 0.515 -1.213 6.066 1.00 0.00 C ATOM 234 O CYS A 16 0.509 -2.341 6.518 1.00 0.00 O ATOM 235 CB CYS A 16 -1.001 -0.501 4.197 1.00 0.00 C ATOM 236 SG CYS A 16 -1.180 -0.444 2.396 1.00 0.00 S ATOM 0 H CYS A 16 -0.098 -2.472 3.146 1.00 0.00 H new ATOM 0 HA CYS A 16 1.153 -0.209 4.304 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.738 -1.182 4.623 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.194 0.484 4.622 1.00 0.00 H new ATOM 241 N CYS A 17 0.623 -0.177 6.843 1.00 0.00 N ATOM 242 CA CYS A 17 0.745 -0.364 8.312 1.00 0.00 C ATOM 243 C CYS A 17 -0.620 -0.669 8.931 1.00 0.00 C ATOM 244 O CYS A 17 -0.736 -1.493 9.816 1.00 0.00 O ATOM 245 CB CYS A 17 1.306 0.960 8.830 1.00 0.00 C ATOM 246 SG CYS A 17 2.576 0.630 10.077 1.00 0.00 S ATOM 0 H CYS A 17 0.632 0.792 6.525 1.00 0.00 H new ATOM 0 HA CYS A 17 1.389 -1.204 8.572 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.730 1.535 8.007 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.506 1.563 9.260 1.00 0.00 H new ATOM 251 N ASP A 18 -1.653 -0.017 8.480 1.00 0.00 N ATOM 252 CA ASP A 18 -3.000 -0.288 9.058 1.00 0.00 C ATOM 253 C ASP A 18 -4.112 0.194 8.119 1.00 0.00 C ATOM 254 O ASP A 18 -5.034 0.865 8.539 1.00 0.00 O ATOM 255 CB ASP A 18 -3.030 0.499 10.368 1.00 0.00 C ATOM 256 CG ASP A 18 -3.930 -0.221 11.374 1.00 0.00 C ATOM 257 OD1 ASP A 18 -4.635 -1.128 10.966 1.00 0.00 O ATOM 258 OD2 ASP A 18 -3.898 0.148 12.536 1.00 0.00 O ATOM 0 H ASP A 18 -1.626 0.687 7.742 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.167 -1.354 9.209 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.021 0.596 10.770 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.400 1.509 10.190 1.00 0.00 H new ATOM 263 N GLY A 19 -4.045 -0.137 6.857 1.00 0.00 N ATOM 264 CA GLY A 19 -5.114 0.316 5.930 1.00 0.00 C ATOM 265 C GLY A 19 -5.243 -0.659 4.760 1.00 0.00 C ATOM 266 O GLY A 19 -5.607 -1.807 4.925 1.00 0.00 O ATOM 0 H GLY A 19 -3.304 -0.696 6.434 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.063 0.385 6.462 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.884 1.314 5.558 1.00 0.00 H new ATOM 270 N TYR A 20 -4.966 -0.195 3.577 1.00 0.00 N ATOM 271 CA TYR A 20 -5.083 -1.061 2.373 1.00 0.00 C ATOM 272 C TYR A 20 -4.289 -0.480 1.211 1.00 0.00 C ATOM 273 O TYR A 20 -3.630 0.530 1.333 1.00 0.00 O ATOM 274 CB TYR A 20 -6.570 -1.041 2.034 1.00 0.00 C ATOM 275 CG TYR A 20 -7.216 -2.326 2.493 1.00 0.00 C ATOM 276 CD1 TYR A 20 -7.128 -3.474 1.696 1.00 0.00 C ATOM 277 CD2 TYR A 20 -7.907 -2.370 3.710 1.00 0.00 C ATOM 278 CE1 TYR A 20 -7.730 -4.665 2.115 1.00 0.00 C ATOM 279 CE2 TYR A 20 -8.510 -3.562 4.130 1.00 0.00 C ATOM 280 CZ TYR A 20 -8.421 -4.710 3.332 1.00 0.00 C ATOM 281 OH TYR A 20 -9.016 -5.884 3.746 1.00 0.00 O ATOM 0 H TYR A 20 -4.659 0.760 3.390 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.698 -2.065 2.554 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.051 -0.189 2.515 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.706 -0.918 0.959 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.595 -3.440 0.757 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -7.975 -1.485 4.325 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.662 -5.550 1.500 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.043 -3.596 5.069 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.452 -5.742 4.612 1.00 0.00 H new ATOM 291 N CYS A 21 -4.375 -1.100 0.074 1.00 0.00 N ATOM 292 CA CYS A 21 -3.658 -0.570 -1.116 1.00 0.00 C ATOM 293 C CYS A 21 -4.682 -0.162 -2.170 1.00 0.00 C ATOM 294 O CYS A 21 -5.329 -0.993 -2.776 1.00 0.00 O ATOM 295 CB CYS A 21 -2.792 -1.712 -1.636 1.00 0.00 C ATOM 296 SG CYS A 21 -2.090 -1.243 -3.235 1.00 0.00 S ATOM 0 H CYS A 21 -4.911 -1.953 -0.086 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.049 0.301 -0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.995 -1.933 -0.926 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.388 -2.619 -1.739 1.00 0.00 H new ATOM 301 N ILE A 22 -4.838 1.108 -2.393 1.00 0.00 N ATOM 302 CA ILE A 22 -5.827 1.566 -3.410 1.00 0.00 C ATOM 303 C ILE A 22 -5.080 2.226 -4.563 1.00 0.00 C ATOM 304 O ILE A 22 -4.111 2.922 -4.356 1.00 0.00 O ATOM 305 CB ILE A 22 -6.770 2.562 -2.702 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.162 3.063 -1.377 1.00 0.00 C ATOM 307 CG2 ILE A 22 -8.096 1.858 -2.407 1.00 0.00 C ATOM 308 CD1 ILE A 22 -7.245 3.738 -0.535 1.00 0.00 C ATOM 0 H ILE A 22 -4.326 1.851 -1.918 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.408 0.741 -3.822 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.923 3.421 -3.355 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.728 2.228 -0.827 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.354 3.766 -1.579 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.772 2.551 -1.906 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.546 1.523 -3.342 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.916 0.998 -1.763 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.811 4.091 0.401 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.659 4.583 -1.085 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.038 3.022 -0.320 1.00 0.00 H new ATOM 320 N VAL A 23 -5.500 1.986 -5.776 1.00 0.00 N ATOM 321 CA VAL A 23 -4.782 2.575 -6.945 1.00 0.00 C ATOM 322 C VAL A 23 -3.336 2.066 -6.942 1.00 0.00 C ATOM 323 O VAL A 23 -3.019 1.067 -7.555 1.00 0.00 O ATOM 324 CB VAL A 23 -4.842 4.096 -6.750 1.00 0.00 C ATOM 325 CG1 VAL A 23 -3.707 4.763 -7.532 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.184 4.618 -7.270 1.00 0.00 C ATOM 0 H VAL A 23 -6.308 1.409 -6.009 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.226 2.298 -7.901 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.738 4.329 -5.690 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.753 5.843 -7.391 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.748 4.391 -7.171 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -3.810 4.531 -8.592 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.232 5.698 -7.134 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.281 4.381 -8.330 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.997 4.146 -6.717 1.00 0.00 H new ATOM 336 N LEU A 24 -2.462 2.736 -6.246 1.00 0.00 N ATOM 337 CA LEU A 24 -1.043 2.279 -6.190 1.00 0.00 C ATOM 338 C LEU A 24 -0.363 2.835 -4.951 1.00 0.00 C ATOM 339 O LEU A 24 0.839 3.007 -4.913 1.00 0.00 O ATOM 340 CB LEU A 24 -0.393 2.836 -7.449 1.00 0.00 C ATOM 341 CG LEU A 24 -0.419 1.776 -8.541 1.00 0.00 C ATOM 342 CD1 LEU A 24 -1.236 2.294 -9.722 1.00 0.00 C ATOM 343 CD2 LEU A 24 1.014 1.480 -8.985 1.00 0.00 C ATOM 0 H LEU A 24 -2.667 3.581 -5.713 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.963 1.193 -6.139 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.923 3.729 -7.781 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.634 3.134 -7.240 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.875 0.860 -8.164 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.258 1.539 -10.508 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.254 2.508 -9.395 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.780 3.206 -10.108 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.003 0.721 -9.767 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.471 2.392 -9.370 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.591 1.116 -8.135 1.00 0.00 H new ATOM 355 N VAL A 25 -1.121 3.126 -3.941 1.00 0.00 N ATOM 356 CA VAL A 25 -0.518 3.676 -2.715 1.00 0.00 C ATOM 357 C VAL A 25 -1.332 3.294 -1.474 1.00 0.00 C ATOM 358 O VAL A 25 -2.550 3.324 -1.474 1.00 0.00 O ATOM 359 CB VAL A 25 -0.556 5.184 -2.918 1.00 0.00 C ATOM 360 CG1 VAL A 25 0.499 5.598 -3.944 1.00 0.00 C ATOM 361 CG2 VAL A 25 -1.944 5.603 -3.414 1.00 0.00 C ATOM 0 H VAL A 25 -2.133 3.005 -3.915 1.00 0.00 H new ATOM 0 HA VAL A 25 0.489 3.292 -2.552 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.346 5.676 -1.968 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.466 6.678 -4.084 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.487 5.308 -3.587 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.297 5.103 -4.894 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.968 6.683 -3.558 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.158 5.106 -4.360 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -2.695 5.319 -2.677 1.00 0.00 H new ATOM 371 N CYS A 26 -0.656 2.948 -0.414 1.00 0.00 N ATOM 372 CA CYS A 26 -1.356 2.584 0.850 1.00 0.00 C ATOM 373 C CYS A 26 -2.271 3.737 1.285 1.00 0.00 C ATOM 374 O CYS A 26 -1.909 4.893 1.196 1.00 0.00 O ATOM 375 CB CYS A 26 -0.231 2.385 1.867 1.00 0.00 C ATOM 376 SG CYS A 26 0.379 0.682 1.777 1.00 0.00 S ATOM 0 H CYS A 26 0.362 2.901 -0.369 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.981 1.697 0.747 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.581 3.084 1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.594 2.599 2.872 1.00 0.00 H new ATOM 381 N THR A 27 -3.451 3.436 1.753 1.00 0.00 N ATOM 382 CA THR A 27 -4.380 4.518 2.190 1.00 0.00 C ATOM 383 C THR A 27 -3.625 5.571 3.003 1.00 0.00 C ATOM 384 O THR A 27 -2.704 5.197 3.711 1.00 0.00 O ATOM 385 CB THR A 27 -5.421 3.815 3.059 1.00 0.00 C ATOM 386 OG1 THR A 27 -4.781 3.253 4.197 1.00 0.00 O ATOM 387 CG2 THR A 27 -6.099 2.709 2.252 1.00 0.00 C ATOM 388 OXT THR A 27 -3.982 6.733 2.904 1.00 0.00 O ATOM 0 H THR A 27 -3.813 2.487 1.852 1.00 0.00 H new ATOM 0 HA THR A 27 -4.834 5.038 1.346 1.00 0.00 H new ATOM 0 HB THR A 27 -6.173 4.535 3.383 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.346 3.383 4.987 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.842 2.208 2.873 1.00 0.00 H new ATOM 0 HG22 THR A 27 -6.588 3.143 1.380 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.351 1.986 1.926 1.00 0.00 H new TER 396 THR A 27