USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 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 THR N :NH3+ 134:sc= 0.316 (180deg=0.0112) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.206 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.679 K(o=0.68,f=-4.3!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 85:sc= 0.864 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0437) USER MOD Single : A 24 ASN : amide:sc= -0.0223 X(o=-0.022,f=-0.022) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.0915 X(o=-0.092,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.938 -0.013 -2.600 1.00 0.00 N ATOM 2 CA THR A 1 -8.694 1.453 -2.489 1.00 0.00 C ATOM 3 C THR A 1 -7.494 1.740 -1.586 1.00 0.00 C ATOM 4 O THR A 1 -7.409 1.209 -0.479 1.00 0.00 O ATOM 5 CB THR A 1 -9.955 2.127 -1.925 1.00 0.00 C ATOM 6 OG1 THR A 1 -11.121 1.400 -2.275 1.00 0.00 O ATOM 7 CG2 THR A 1 -10.143 3.551 -2.408 1.00 0.00 C ATOM 0 H1 THR A 1 -9.952 -0.206 -2.477 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.633 -0.346 -3.537 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.399 -0.511 -1.863 1.00 0.00 H new ATOM 0 HA THR A 1 -8.471 1.853 -3.478 1.00 0.00 H new ATOM 0 HB THR A 1 -9.809 2.140 -0.845 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.910 1.848 -1.903 1.00 0.00 H new ATOM 0 HG21 THR A 1 -11.051 3.966 -1.972 1.00 0.00 H new ATOM 0 HG22 THR A 1 -9.287 4.154 -2.106 1.00 0.00 H new ATOM 0 HG23 THR A 1 -10.226 3.559 -3.495 1.00 0.00 H new ATOM 17 N PRO A 2 -6.547 2.585 -2.049 1.00 0.00 N ATOM 18 CA PRO A 2 -5.344 2.936 -1.279 1.00 0.00 C ATOM 19 C PRO A 2 -5.582 4.047 -0.256 1.00 0.00 C ATOM 20 O PRO A 2 -4.732 4.921 -0.063 1.00 0.00 O ATOM 21 CB PRO A 2 -4.384 3.401 -2.372 1.00 0.00 C ATOM 22 CG PRO A 2 -5.265 4.020 -3.404 1.00 0.00 C ATOM 23 CD PRO A 2 -6.568 3.259 -3.364 1.00 0.00 C ATOM 0 HA PRO A 2 -4.981 2.102 -0.679 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.660 4.119 -1.986 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.817 2.566 -2.783 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.426 5.077 -3.194 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.809 3.958 -4.392 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.424 3.928 -3.456 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.636 2.540 -4.180 1.00 0.00 H new ATOM 31 N TYR A 3 -6.728 3.993 0.414 1.00 0.00 N ATOM 32 CA TYR A 3 -7.065 4.974 1.434 1.00 0.00 C ATOM 33 C TYR A 3 -6.658 4.455 2.811 1.00 0.00 C ATOM 34 O TYR A 3 -5.861 5.087 3.506 1.00 0.00 O ATOM 35 CB TYR A 3 -8.561 5.282 1.405 1.00 0.00 C ATOM 36 CG TYR A 3 -8.884 6.762 1.336 1.00 0.00 C ATOM 37 CD1 TYR A 3 -8.332 7.660 2.244 1.00 0.00 C ATOM 38 CD2 TYR A 3 -9.744 7.258 0.364 1.00 0.00 C ATOM 39 CE1 TYR A 3 -8.630 9.008 2.184 1.00 0.00 C ATOM 40 CE2 TYR A 3 -10.044 8.605 0.298 1.00 0.00 C ATOM 41 CZ TYR A 3 -9.486 9.476 1.209 1.00 0.00 C ATOM 42 OH TYR A 3 -9.786 10.818 1.148 1.00 0.00 O ATOM 0 H TYR A 3 -7.440 3.277 0.267 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.520 5.895 1.228 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -9.008 4.782 0.545 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -9.026 4.860 2.296 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.660 7.298 3.008 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.185 6.580 -0.351 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -8.195 9.692 2.897 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.713 8.974 -0.465 1.00 0.00 H new ATOM 0 HH TYR A 3 -10.402 10.982 0.404 1.00 0.00 H new ATOM 52 N PRO A 4 -7.194 3.283 3.223 1.00 0.00 N ATOM 53 CA PRO A 4 -6.883 2.677 4.509 1.00 0.00 C ATOM 54 C PRO A 4 -5.749 1.647 4.434 1.00 0.00 C ATOM 55 O PRO A 4 -5.517 0.913 5.397 1.00 0.00 O ATOM 56 CB PRO A 4 -8.203 1.993 4.855 1.00 0.00 C ATOM 57 CG PRO A 4 -8.766 1.559 3.536 1.00 0.00 C ATOM 58 CD PRO A 4 -8.150 2.445 2.474 1.00 0.00 C ATOM 0 HA PRO A 4 -6.532 3.405 5.240 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.046 1.142 5.517 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.880 2.676 5.369 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.535 0.511 3.345 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.852 1.651 3.532 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.649 1.857 1.705 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.904 3.051 1.972 1.00 0.00 H new ATOM 66 N VAL A 5 -5.043 1.586 3.297 1.00 0.00 N ATOM 67 CA VAL A 5 -3.947 0.632 3.146 1.00 0.00 C ATOM 68 C VAL A 5 -2.607 1.305 3.417 1.00 0.00 C ATOM 69 O VAL A 5 -2.046 1.975 2.550 1.00 0.00 O ATOM 70 CB VAL A 5 -3.917 -0.027 1.744 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.817 -1.541 1.869 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.142 0.362 0.919 1.00 0.00 C ATOM 0 H VAL A 5 -5.210 2.177 2.483 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.122 -0.155 3.879 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.034 0.341 1.222 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.797 -1.988 0.875 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.903 -1.802 2.403 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.679 -1.918 2.419 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.089 -0.117 -0.059 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.046 0.037 1.434 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.166 1.444 0.792 1.00 0.00 H new ATOM 82 N ASN A 6 -2.105 1.118 4.632 1.00 0.00 N ATOM 83 CA ASN A 6 -0.827 1.697 5.041 1.00 0.00 C ATOM 84 C ASN A 6 0.319 0.739 4.740 1.00 0.00 C ATOM 85 O ASN A 6 0.094 -0.445 4.480 1.00 0.00 O ATOM 86 CB ASN A 6 -0.835 2.050 6.534 1.00 0.00 C ATOM 87 CG ASN A 6 -1.275 0.894 7.419 1.00 0.00 C ATOM 88 OD1 ASN A 6 -2.353 0.328 7.230 1.00 0.00 O ATOM 89 ND2 ASN A 6 -0.444 0.538 8.393 1.00 0.00 N ATOM 0 H ASN A 6 -2.565 0.567 5.356 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.680 2.613 4.469 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.165 2.367 6.831 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.500 2.898 6.697 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.690 -0.230 9.018 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.440 1.033 8.516 1.00 0.00 H new ATOM 96 N CYS A 7 1.548 1.253 4.780 1.00 0.00 N ATOM 97 CA CYS A 7 2.728 0.424 4.509 1.00 0.00 C ATOM 98 C CYS A 7 4.035 1.196 4.668 1.00 0.00 C ATOM 99 O CYS A 7 4.043 2.414 4.865 1.00 0.00 O ATOM 100 CB CYS A 7 2.677 -0.157 3.085 1.00 0.00 C ATOM 101 SG CYS A 7 2.318 1.073 1.786 1.00 0.00 S ATOM 0 H CYS A 7 1.754 2.229 4.995 1.00 0.00 H new ATOM 0 HA CYS A 7 2.706 -0.379 5.246 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.633 -0.633 2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.917 -0.937 3.050 1.00 0.00 H new ATOM 106 N LYS A 8 5.136 0.457 4.543 1.00 0.00 N ATOM 107 CA LYS A 8 6.480 1.015 4.627 1.00 0.00 C ATOM 108 C LYS A 8 7.218 0.757 3.308 1.00 0.00 C ATOM 109 O LYS A 8 7.806 1.669 2.725 1.00 0.00 O ATOM 110 CB LYS A 8 7.245 0.400 5.805 1.00 0.00 C ATOM 111 CG LYS A 8 6.457 0.405 7.108 1.00 0.00 C ATOM 112 CD LYS A 8 6.827 -0.772 7.998 1.00 0.00 C ATOM 113 CE LYS A 8 7.704 -0.336 9.164 1.00 0.00 C ATOM 114 NZ LYS A 8 9.126 -0.152 8.759 1.00 0.00 N ATOM 0 H LYS A 8 5.118 -0.550 4.380 1.00 0.00 H new ATOM 0 HA LYS A 8 6.414 2.090 4.796 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.515 -0.626 5.557 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.176 0.949 5.950 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.644 1.337 7.642 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.390 0.372 6.887 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.920 -1.241 8.379 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.351 -1.524 7.409 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.321 0.598 9.575 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.647 -1.081 9.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.686 0.145 9.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.501 -1.049 8.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.185 0.577 8.020 1.00 0.00 H new ATOM 128 N THR A 9 7.149 -0.493 2.833 1.00 0.00 N ATOM 129 CA THR A 9 7.773 -0.891 1.570 1.00 0.00 C ATOM 130 C THR A 9 6.693 -1.270 0.547 1.00 0.00 C ATOM 131 O THR A 9 5.497 -1.161 0.830 1.00 0.00 O ATOM 132 CB THR A 9 8.740 -2.068 1.782 1.00 0.00 C ATOM 133 OG1 THR A 9 9.154 -2.154 3.136 1.00 0.00 O ATOM 134 CG2 THR A 9 9.988 -1.977 0.929 1.00 0.00 C ATOM 0 H THR A 9 6.662 -1.251 3.312 1.00 0.00 H new ATOM 0 HA THR A 9 8.345 -0.045 1.188 1.00 0.00 H new ATOM 0 HB THR A 9 8.176 -2.953 1.489 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.487 -2.654 3.651 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.627 -2.837 1.127 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.709 -1.967 -0.125 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.527 -1.061 1.170 1.00 0.00 H new ATOM 142 N ASP A 10 7.114 -1.705 -0.643 1.00 0.00 N ATOM 143 CA ASP A 10 6.174 -2.083 -1.705 1.00 0.00 C ATOM 144 C ASP A 10 5.266 -3.243 -1.280 1.00 0.00 C ATOM 145 O ASP A 10 4.040 -3.118 -1.290 1.00 0.00 O ATOM 146 CB ASP A 10 6.935 -2.459 -2.983 1.00 0.00 C ATOM 147 CG ASP A 10 6.858 -1.376 -4.046 1.00 0.00 C ATOM 148 OD1 ASP A 10 7.304 -0.241 -3.773 1.00 0.00 O ATOM 149 OD2 ASP A 10 6.350 -1.664 -5.150 1.00 0.00 O ATOM 0 H ASP A 10 8.097 -1.805 -0.897 1.00 0.00 H new ATOM 0 HA ASP A 10 5.541 -1.217 -1.900 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.980 -2.649 -2.737 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.528 -3.387 -3.384 1.00 0.00 H new ATOM 154 N ARG A 11 5.876 -4.371 -0.917 1.00 0.00 N ATOM 155 CA ARG A 11 5.126 -5.564 -0.501 1.00 0.00 C ATOM 156 C ARG A 11 4.451 -5.400 0.866 1.00 0.00 C ATOM 157 O ARG A 11 3.774 -6.316 1.335 1.00 0.00 O ATOM 158 CB ARG A 11 6.051 -6.779 -0.469 1.00 0.00 C ATOM 159 CG ARG A 11 7.245 -6.628 0.464 1.00 0.00 C ATOM 160 CD ARG A 11 7.177 -7.612 1.621 1.00 0.00 C ATOM 161 NE ARG A 11 8.506 -8.066 2.030 1.00 0.00 N ATOM 162 CZ ARG A 11 9.334 -7.358 2.802 1.00 0.00 C ATOM 163 NH1 ARG A 11 8.972 -6.161 3.265 1.00 0.00 N ATOM 164 NH2 ARG A 11 10.530 -7.847 3.113 1.00 0.00 N ATOM 0 H ARG A 11 6.889 -4.487 -0.901 1.00 0.00 H new ATOM 0 HA ARG A 11 4.335 -5.708 -1.237 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.475 -7.653 -0.165 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.415 -6.972 -1.478 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.167 -6.786 -0.095 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.278 -5.610 0.852 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.677 -7.142 2.468 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.573 -8.472 1.331 1.00 0.00 H new ATOM 0 HE ARG A 11 8.820 -8.981 1.705 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.056 -5.779 3.030 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.611 -5.627 3.854 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.814 -8.762 2.762 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.164 -7.308 3.703 1.00 0.00 H new ATOM 178 N ASP A 12 4.607 -4.236 1.490 1.00 0.00 N ATOM 179 CA ASP A 12 3.985 -3.977 2.786 1.00 0.00 C ATOM 180 C ASP A 12 2.506 -3.708 2.588 1.00 0.00 C ATOM 181 O ASP A 12 1.677 -4.060 3.428 1.00 0.00 O ATOM 182 CB ASP A 12 4.646 -2.794 3.489 1.00 0.00 C ATOM 183 CG ASP A 12 5.824 -3.213 4.347 1.00 0.00 C ATOM 184 OD1 ASP A 12 6.863 -3.612 3.777 1.00 0.00 O ATOM 185 OD2 ASP A 12 5.709 -3.140 5.588 1.00 0.00 O ATOM 0 H ASP A 12 5.156 -3.460 1.122 1.00 0.00 H new ATOM 0 HA ASP A 12 4.117 -4.855 3.418 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.982 -2.074 2.743 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.909 -2.287 4.112 1.00 0.00 H new ATOM 190 N CYS A 13 2.185 -3.107 1.446 1.00 0.00 N ATOM 191 CA CYS A 13 0.809 -2.815 1.099 1.00 0.00 C ATOM 192 C CYS A 13 0.200 -3.977 0.309 1.00 0.00 C ATOM 193 O CYS A 13 -0.803 -3.803 -0.384 1.00 0.00 O ATOM 194 CB CYS A 13 0.739 -1.527 0.282 1.00 0.00 C ATOM 195 SG CYS A 13 -0.551 -0.369 0.835 1.00 0.00 S ATOM 0 H CYS A 13 2.867 -2.814 0.746 1.00 0.00 H new ATOM 0 HA CYS A 13 0.236 -2.683 2.017 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.706 -1.026 0.328 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.561 -1.781 -0.763 1.00 0.00 H new ATOM 200 N VAL A 14 0.808 -5.170 0.427 1.00 0.00 N ATOM 201 CA VAL A 14 0.321 -6.360 -0.268 1.00 0.00 C ATOM 202 C VAL A 14 -1.175 -6.573 -0.015 1.00 0.00 C ATOM 203 O VAL A 14 -1.879 -7.132 -0.857 1.00 0.00 O ATOM 204 CB VAL A 14 1.116 -7.616 0.150 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.894 -7.947 1.620 1.00 0.00 C ATOM 206 CG2 VAL A 14 0.768 -8.800 -0.742 1.00 0.00 C ATOM 0 H VAL A 14 1.637 -5.329 0.999 1.00 0.00 H new ATOM 0 HA VAL A 14 0.471 -6.198 -1.335 1.00 0.00 H new ATOM 0 HB VAL A 14 2.176 -7.400 0.020 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.467 -8.836 1.883 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.221 -7.109 2.235 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.166 -8.133 1.795 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.341 -9.673 -0.428 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.297 -9.016 -0.660 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.011 -8.560 -1.777 1.00 0.00 H new ATOM 216 N MET A 15 -1.660 -6.097 1.139 1.00 0.00 N ATOM 217 CA MET A 15 -3.079 -6.204 1.483 1.00 0.00 C ATOM 218 C MET A 15 -3.943 -5.584 0.378 1.00 0.00 C ATOM 219 O MET A 15 -5.101 -5.962 0.198 1.00 0.00 O ATOM 220 CB MET A 15 -3.362 -5.510 2.820 1.00 0.00 C ATOM 221 CG MET A 15 -3.919 -6.440 3.886 1.00 0.00 C ATOM 222 SD MET A 15 -5.718 -6.557 3.833 1.00 0.00 S ATOM 223 CE MET A 15 -6.069 -7.159 5.484 1.00 0.00 C ATOM 0 H MET A 15 -1.090 -5.635 1.847 1.00 0.00 H new ATOM 0 HA MET A 15 -3.330 -7.260 1.578 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.440 -5.061 3.188 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.069 -4.697 2.655 1.00 0.00 H new ATOM 0 HG2 MET A 15 -3.490 -7.434 3.756 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.610 -6.085 4.869 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.145 -7.282 5.605 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.575 -8.119 5.634 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.701 -6.443 6.218 1.00 0.00 H new ATOM 233 N CYS A 16 -3.362 -4.636 -0.367 1.00 0.00 N ATOM 234 CA CYS A 16 -4.057 -3.967 -1.461 1.00 0.00 C ATOM 235 C CYS A 16 -3.970 -4.800 -2.743 1.00 0.00 C ATOM 236 O CYS A 16 -4.964 -4.956 -3.454 1.00 0.00 O ATOM 237 CB CYS A 16 -3.450 -2.578 -1.697 1.00 0.00 C ATOM 238 SG CYS A 16 -4.559 -1.408 -2.551 1.00 0.00 S ATOM 0 H CYS A 16 -2.404 -4.316 -0.226 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.107 -3.857 -1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.163 -2.152 -0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.537 -2.688 -2.282 1.00 0.00 H new ATOM 243 N GLY A 17 -2.781 -5.336 -3.032 1.00 0.00 N ATOM 244 CA GLY A 17 -2.606 -6.147 -4.228 1.00 0.00 C ATOM 245 C GLY A 17 -1.255 -6.845 -4.287 1.00 0.00 C ATOM 246 O GLY A 17 -0.503 -6.848 -3.311 1.00 0.00 O ATOM 0 H GLY A 17 -1.942 -5.223 -2.462 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.397 -6.896 -4.270 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.719 -5.514 -5.108 1.00 0.00 H new ATOM 250 N LEU A 18 -0.951 -7.429 -5.444 1.00 0.00 N ATOM 251 CA LEU A 18 0.310 -8.130 -5.658 1.00 0.00 C ATOM 252 C LEU A 18 1.365 -7.181 -6.219 1.00 0.00 C ATOM 253 O LEU A 18 1.591 -7.123 -7.431 1.00 0.00 O ATOM 254 CB LEU A 18 0.115 -9.322 -6.601 1.00 0.00 C ATOM 255 CG LEU A 18 -0.593 -10.540 -5.990 1.00 0.00 C ATOM 256 CD1 LEU A 18 0.186 -11.076 -4.797 1.00 0.00 C ATOM 257 CD2 LEU A 18 -2.020 -10.187 -5.585 1.00 0.00 C ATOM 0 H LEU A 18 -1.569 -7.429 -6.255 1.00 0.00 H new ATOM 0 HA LEU A 18 0.656 -8.504 -4.694 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.457 -8.988 -7.467 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.092 -9.637 -6.967 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.636 -11.322 -6.748 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.334 -11.938 -4.380 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.184 -11.375 -5.118 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.267 -10.299 -4.037 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.504 -11.064 -5.154 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.001 -9.384 -4.848 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.577 -9.860 -6.463 1.00 0.00 H new ATOM 269 N GLY A 19 1.992 -6.432 -5.327 1.00 0.00 N ATOM 270 CA GLY A 19 3.015 -5.475 -5.726 1.00 0.00 C ATOM 271 C GLY A 19 2.477 -4.061 -5.743 1.00 0.00 C ATOM 272 O GLY A 19 2.070 -3.558 -6.791 1.00 0.00 O ATOM 0 H GLY A 19 1.812 -6.467 -4.324 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.859 -5.536 -5.039 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.391 -5.734 -6.716 1.00 0.00 H new ATOM 276 N ILE A 20 2.437 -3.431 -4.569 1.00 0.00 N ATOM 277 CA ILE A 20 1.904 -2.082 -4.436 1.00 0.00 C ATOM 278 C ILE A 20 2.988 -1.061 -4.117 1.00 0.00 C ATOM 279 O ILE A 20 3.941 -1.359 -3.401 1.00 0.00 O ATOM 280 CB ILE A 20 0.840 -2.030 -3.319 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.196 -3.403 -3.123 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.213 -0.975 -3.623 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.319 -4.015 -4.409 1.00 0.00 C ATOM 0 H ILE A 20 2.770 -3.838 -3.695 1.00 0.00 H new ATOM 0 HA ILE A 20 1.460 -1.828 -5.399 1.00 0.00 H new ATOM 0 HB ILE A 20 1.336 -1.752 -2.389 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.926 -4.078 -2.675 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.629 -3.312 -2.417 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.952 -0.957 -2.822 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.263 0.003 -3.700 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.706 -1.214 -4.566 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.763 -4.988 -4.197 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.072 -3.360 -4.848 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.507 -4.138 -5.110 1.00 0.00 H new ATOM 295 N SER A 21 2.813 0.155 -4.626 1.00 0.00 N ATOM 296 CA SER A 21 3.755 1.234 -4.368 1.00 0.00 C ATOM 297 C SER A 21 3.346 1.964 -3.094 1.00 0.00 C ATOM 298 O SER A 21 2.182 2.342 -2.935 1.00 0.00 O ATOM 299 CB SER A 21 3.802 2.211 -5.546 1.00 0.00 C ATOM 300 OG SER A 21 4.128 1.545 -6.753 1.00 0.00 O ATOM 0 H SER A 21 2.026 0.416 -5.220 1.00 0.00 H new ATOM 0 HA SER A 21 4.752 0.811 -4.243 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.836 2.705 -5.650 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.539 2.989 -5.347 1.00 0.00 H new ATOM 0 HG SER A 21 4.149 2.192 -7.488 1.00 0.00 H new ATOM 306 N CYS A 22 4.292 2.145 -2.179 1.00 0.00 N ATOM 307 CA CYS A 22 4.004 2.816 -0.918 1.00 0.00 C ATOM 308 C CYS A 22 4.396 4.290 -0.964 1.00 0.00 C ATOM 309 O CYS A 22 5.539 4.632 -1.274 1.00 0.00 O ATOM 310 CB CYS A 22 4.724 2.117 0.240 1.00 0.00 C ATOM 311 SG CYS A 22 3.911 2.332 1.856 1.00 0.00 S ATOM 0 H CYS A 22 5.259 1.838 -2.286 1.00 0.00 H new ATOM 0 HA CYS A 22 2.928 2.759 -0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.796 1.052 0.020 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.743 2.499 0.304 1.00 0.00 H new ATOM 316 N LYS A 23 3.442 5.155 -0.621 1.00 0.00 N ATOM 317 CA LYS A 23 3.669 6.594 -0.582 1.00 0.00 C ATOM 318 C LYS A 23 3.928 7.012 0.862 1.00 0.00 C ATOM 319 O LYS A 23 4.392 6.193 1.646 1.00 0.00 O ATOM 320 CB LYS A 23 2.472 7.344 -1.191 1.00 0.00 C ATOM 321 CG LYS A 23 1.132 7.032 -0.537 1.00 0.00 C ATOM 322 CD LYS A 23 0.762 8.081 0.499 1.00 0.00 C ATOM 323 CE LYS A 23 -0.732 8.370 0.494 1.00 0.00 C ATOM 324 NZ LYS A 23 -1.145 9.165 -0.697 1.00 0.00 N ATOM 0 H LYS A 23 2.495 4.877 -0.364 1.00 0.00 H new ATOM 0 HA LYS A 23 4.542 6.852 -1.181 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.656 8.416 -1.119 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.409 7.102 -2.252 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.356 6.983 -1.300 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.176 6.051 -0.064 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.064 7.738 1.489 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.312 9.001 0.299 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.283 7.430 0.510 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.999 8.912 1.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.122 9.497 -0.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.512 9.983 -0.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.089 8.570 -1.548 1.00 0.00 H new ATOM 338 N ASN A 24 3.644 8.276 1.190 1.00 0.00 N ATOM 339 CA ASN A 24 3.849 8.837 2.535 1.00 0.00 C ATOM 340 C ASN A 24 3.225 7.971 3.643 1.00 0.00 C ATOM 341 O ASN A 24 2.297 8.396 4.337 1.00 0.00 O ATOM 342 CB ASN A 24 3.277 10.258 2.602 1.00 0.00 C ATOM 343 CG ASN A 24 3.948 11.210 1.627 1.00 0.00 C ATOM 344 OD1 ASN A 24 5.132 11.518 1.758 1.00 0.00 O ATOM 345 ND2 ASN A 24 3.191 11.679 0.640 1.00 0.00 N ATOM 0 H ASN A 24 3.261 8.948 0.525 1.00 0.00 H new ATOM 0 HA ASN A 24 4.925 8.857 2.711 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.208 10.224 2.392 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.391 10.643 3.615 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.588 12.321 -0.046 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.213 11.397 0.569 1.00 0.00 H new ATOM 352 N GLY A 25 3.746 6.760 3.789 1.00 0.00 N ATOM 353 CA GLY A 25 3.266 5.822 4.790 1.00 0.00 C ATOM 354 C GLY A 25 1.951 5.155 4.412 1.00 0.00 C ATOM 355 O GLY A 25 1.293 4.558 5.268 1.00 0.00 O ATOM 0 H GLY A 25 4.511 6.403 3.217 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.022 5.053 4.949 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.140 6.346 5.737 1.00 0.00 H new ATOM 359 N TYR A 26 1.558 5.244 3.137 1.00 0.00 N ATOM 360 CA TYR A 26 0.301 4.635 2.700 1.00 0.00 C ATOM 361 C TYR A 26 0.401 4.035 1.299 1.00 0.00 C ATOM 362 O TYR A 26 1.471 4.015 0.693 1.00 0.00 O ATOM 363 CB TYR A 26 -0.832 5.664 2.754 1.00 0.00 C ATOM 364 CG TYR A 26 -1.220 6.051 4.162 1.00 0.00 C ATOM 365 CD1 TYR A 26 -1.747 5.112 5.039 1.00 0.00 C ATOM 366 CD2 TYR A 26 -1.054 7.353 4.616 1.00 0.00 C ATOM 367 CE1 TYR A 26 -2.099 5.457 6.328 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.403 7.707 5.905 1.00 0.00 C ATOM 369 CZ TYR A 26 -1.925 6.757 6.757 1.00 0.00 C ATOM 370 OH TYR A 26 -2.275 7.105 8.042 1.00 0.00 O ATOM 0 H TYR A 26 2.081 5.722 2.404 1.00 0.00 H new ATOM 0 HA TYR A 26 0.084 3.817 3.387 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.528 6.558 2.209 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.705 5.260 2.242 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -1.884 4.094 4.706 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.646 8.100 3.951 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.508 4.714 6.997 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.268 8.723 6.244 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.089 8.056 8.186 1.00 0.00 H new ATOM 380 N CYS A 27 -0.731 3.532 0.803 1.00 0.00 N ATOM 381 CA CYS A 27 -0.797 2.912 -0.515 1.00 0.00 C ATOM 382 C CYS A 27 -0.974 3.952 -1.618 1.00 0.00 C ATOM 383 O CYS A 27 -1.723 4.918 -1.464 1.00 0.00 O ATOM 384 CB CYS A 27 -1.956 1.912 -0.569 1.00 0.00 C ATOM 385 SG CYS A 27 -1.449 0.195 -0.892 1.00 0.00 S ATOM 0 H CYS A 27 -1.620 3.544 1.302 1.00 0.00 H new ATOM 0 HA CYS A 27 0.147 2.394 -0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.495 1.947 0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.654 2.225 -1.345 1.00 0.00 H new ATOM 390 N GLN A 28 -0.288 3.732 -2.735 1.00 0.00 N ATOM 391 CA GLN A 28 -0.372 4.624 -3.884 1.00 0.00 C ATOM 392 C GLN A 28 -1.481 4.169 -4.834 1.00 0.00 C ATOM 393 O GLN A 28 -2.268 4.982 -5.322 1.00 0.00 O ATOM 394 CB GLN A 28 0.966 4.655 -4.621 1.00 0.00 C ATOM 395 CG GLN A 28 1.907 5.746 -4.137 1.00 0.00 C ATOM 396 CD GLN A 28 3.023 6.036 -5.124 1.00 0.00 C ATOM 397 OE1 GLN A 28 2.810 6.700 -6.139 1.00 0.00 O ATOM 398 NE2 GLN A 28 4.222 5.538 -4.834 1.00 0.00 N ATOM 0 H GLN A 28 0.337 2.937 -2.868 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.607 5.627 -3.529 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.456 3.688 -4.506 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.781 4.794 -5.686 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.338 6.659 -3.959 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.340 5.449 -3.182 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.355 4.993 -3.982 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.008 5.701 -5.463 1.00 0.00 H new ATOM 407 N GLY A 29 -1.525 2.859 -5.090 1.00 0.00 N ATOM 408 CA GLY A 29 -2.519 2.289 -5.980 1.00 0.00 C ATOM 409 C GLY A 29 -2.145 0.879 -6.403 1.00 0.00 C ATOM 410 O GLY A 29 -1.234 0.692 -7.211 1.00 0.00 O ATOM 0 H GLY A 29 -0.879 2.179 -4.689 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.489 2.275 -5.483 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.622 2.919 -6.863 1.00 0.00 H new ATOM 414 N CYS A 30 -2.832 -0.112 -5.838 1.00 0.00 N ATOM 415 CA CYS A 30 -2.555 -1.515 -6.142 1.00 0.00 C ATOM 416 C CYS A 30 -3.237 -1.953 -7.450 1.00 0.00 C ATOM 417 O CYS A 30 -3.080 -1.294 -8.480 1.00 0.00 O ATOM 418 CB CYS A 30 -2.986 -2.393 -4.959 1.00 0.00 C ATOM 419 SG CYS A 30 -4.715 -2.152 -4.434 1.00 0.00 S ATOM 0 H CYS A 30 -3.586 0.031 -5.166 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.482 -1.636 -6.293 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.843 -3.440 -5.228 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.330 -2.189 -4.113 1.00 0.00 H new ATOM 424 N THR A 31 -3.982 -3.065 -7.414 1.00 0.00 N ATOM 425 CA THR A 31 -4.667 -3.577 -8.604 1.00 0.00 C ATOM 426 C THR A 31 -6.137 -3.150 -8.629 1.00 0.00 C ATOM 427 O THR A 31 -6.787 -3.337 -9.679 1.00 0.00 O ATOM 428 CB THR A 31 -4.559 -5.112 -8.667 1.00 0.00 C ATOM 429 OG1 THR A 31 -5.482 -5.729 -7.783 1.00 0.00 O ATOM 430 CG2 THR A 31 -3.178 -5.641 -8.324 1.00 0.00 C ATOM 431 OXT THR A 31 -6.629 -2.635 -7.599 1.00 0.00 O ATOM 0 H THR A 31 -4.125 -3.626 -6.574 1.00 0.00 H new ATOM 0 HA THR A 31 -4.177 -3.150 -9.479 1.00 0.00 H new ATOM 0 HB THR A 31 -4.780 -5.361 -9.705 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.393 -6.703 -7.845 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.179 -6.729 -8.390 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.449 -5.236 -9.025 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.914 -5.339 -7.311 1.00 0.00 H new TER 439 THR A 31