USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 GLY N :NH3+ -128:sc= 0.0855 (180deg=0) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -160:sc= -0.0536 (180deg=-0.403) USER MOD Single : A 11 GLN : amide:sc= -0.0226 X(o=-0.023,f=-0.018) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0278 USER MOD Single : A 24 ASN : amide:sc= -0.164 K(o=-0.16,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.209 1.703 5.791 1.00 0.00 N ATOM 2 CA GLY A 1 10.837 1.451 6.319 1.00 0.00 C ATOM 3 C GLY A 1 9.827 1.341 5.172 1.00 0.00 C ATOM 4 O GLY A 1 10.196 1.282 4.015 1.00 0.00 O ATOM 0 H1 GLY A 1 12.869 1.008 6.194 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.204 1.615 4.755 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.512 2.662 6.055 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.831 0.532 6.905 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.546 2.259 6.990 1.00 0.00 H new ATOM 10 N CYS A 2 8.571 1.317 5.541 1.00 0.00 N ATOM 11 CA CYS A 2 7.476 1.213 4.528 1.00 0.00 C ATOM 12 C CYS A 2 7.340 2.546 3.750 1.00 0.00 C ATOM 13 O CYS A 2 7.277 3.588 4.376 1.00 0.00 O ATOM 14 CB CYS A 2 6.166 0.893 5.252 1.00 0.00 C ATOM 15 SG CYS A 2 4.675 0.770 4.235 1.00 0.00 S ATOM 0 H CYS A 2 8.254 1.365 6.509 1.00 0.00 H new ATOM 0 HA CYS A 2 7.708 0.421 3.816 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.294 -0.051 5.782 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.999 1.662 6.006 1.00 0.00 H new ATOM 20 N PRO A 3 7.301 2.501 2.431 1.00 0.00 N ATOM 21 CA PRO A 3 7.121 3.725 1.597 1.00 0.00 C ATOM 22 C PRO A 3 5.762 4.420 1.833 1.00 0.00 C ATOM 23 O PRO A 3 4.961 3.974 2.632 1.00 0.00 O ATOM 24 CB PRO A 3 7.293 3.259 0.140 1.00 0.00 C ATOM 25 CG PRO A 3 7.436 1.713 0.159 1.00 0.00 C ATOM 26 CD PRO A 3 7.438 1.255 1.628 1.00 0.00 C ATOM 0 HA PRO A 3 7.854 4.487 1.863 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.435 3.557 -0.462 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.173 3.720 -0.309 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.614 1.247 -0.384 1.00 0.00 H new ATOM 0 HG3 PRO A 3 8.358 1.409 -0.336 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.616 0.568 1.826 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.360 0.728 1.874 1.00 0.00 H new ATOM 34 N ARG A 4 5.555 5.497 1.114 1.00 0.00 N ATOM 35 CA ARG A 4 4.298 6.297 1.215 1.00 0.00 C ATOM 36 C ARG A 4 3.001 5.463 1.126 1.00 0.00 C ATOM 37 O ARG A 4 2.746 4.792 0.145 1.00 0.00 O ATOM 38 CB ARG A 4 4.344 7.394 0.091 1.00 0.00 C ATOM 39 CG ARG A 4 4.052 6.866 -1.346 1.00 0.00 C ATOM 40 CD ARG A 4 5.062 5.772 -1.752 1.00 0.00 C ATOM 41 NE ARG A 4 4.835 5.406 -3.183 1.00 0.00 N ATOM 42 CZ ARG A 4 3.691 4.897 -3.565 1.00 0.00 C ATOM 43 NH1 ARG A 4 3.084 4.028 -2.803 1.00 0.00 N ATOM 44 NH2 ARG A 4 3.193 5.283 -4.705 1.00 0.00 N ATOM 0 H ARG A 4 6.228 5.864 0.441 1.00 0.00 H new ATOM 0 HA ARG A 4 4.261 6.743 2.209 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.620 8.172 0.332 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.329 7.862 0.099 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.039 6.465 -1.391 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.100 7.691 -2.057 1.00 0.00 H new ATOM 0 HD2 ARG A 4 6.082 6.131 -1.613 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.943 4.895 -1.116 1.00 0.00 H new ATOM 0 HE ARG A 4 5.577 5.554 -3.867 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.501 3.749 -1.915 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.192 3.628 -3.096 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.693 5.965 -5.275 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.303 4.903 -5.028 1.00 0.00 H new ATOM 58 N LEU A 5 2.233 5.546 2.184 1.00 0.00 N ATOM 59 CA LEU A 5 0.945 4.822 2.297 1.00 0.00 C ATOM 60 C LEU A 5 -0.213 5.663 1.741 1.00 0.00 C ATOM 61 O LEU A 5 -0.570 6.674 2.317 1.00 0.00 O ATOM 62 CB LEU A 5 0.690 4.491 3.785 1.00 0.00 C ATOM 63 CG LEU A 5 1.833 3.600 4.343 1.00 0.00 C ATOM 64 CD1 LEU A 5 1.830 3.674 5.883 1.00 0.00 C ATOM 65 CD2 LEU A 5 1.616 2.138 3.900 1.00 0.00 C ATOM 0 H LEU A 5 2.463 6.111 3.002 1.00 0.00 H new ATOM 0 HA LEU A 5 1.001 3.904 1.712 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.623 5.413 4.363 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.266 3.978 3.892 1.00 0.00 H new ATOM 0 HG LEU A 5 2.790 3.955 3.959 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.631 3.050 6.279 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.985 4.706 6.198 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.872 3.319 6.262 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.420 1.516 4.293 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.660 1.780 4.282 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.615 2.084 2.811 1.00 0.00 H new ATOM 77 N LEU A 6 -0.760 5.214 0.639 1.00 0.00 N ATOM 78 CA LEU A 6 -1.898 5.909 -0.034 1.00 0.00 C ATOM 79 C LEU A 6 -2.308 5.121 -1.291 1.00 0.00 C ATOM 80 O LEU A 6 -2.596 5.682 -2.332 1.00 0.00 O ATOM 81 CB LEU A 6 -1.483 7.371 -0.430 1.00 0.00 C ATOM 82 CG LEU A 6 -0.149 7.389 -1.247 1.00 0.00 C ATOM 83 CD1 LEU A 6 -0.383 8.078 -2.611 1.00 0.00 C ATOM 84 CD2 LEU A 6 0.920 8.189 -0.470 1.00 0.00 C ATOM 0 H LEU A 6 -0.453 4.365 0.164 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.743 5.961 0.653 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.278 7.828 -1.019 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.367 7.974 0.471 1.00 0.00 H new ATOM 0 HG LEU A 6 0.187 6.364 -1.401 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.548 8.089 -3.178 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.142 7.530 -3.170 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.721 9.102 -2.448 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.850 8.202 -1.039 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.572 9.211 -0.320 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.094 7.719 0.498 1.00 0.00 H new ATOM 96 N MET A 7 -2.318 3.822 -1.140 1.00 0.00 N ATOM 97 CA MET A 7 -2.694 2.909 -2.265 1.00 0.00 C ATOM 98 C MET A 7 -3.516 1.736 -1.725 1.00 0.00 C ATOM 99 O MET A 7 -3.262 1.253 -0.638 1.00 0.00 O ATOM 100 CB MET A 7 -1.397 2.402 -2.940 1.00 0.00 C ATOM 101 CG MET A 7 -1.648 2.160 -4.440 1.00 0.00 C ATOM 102 SD MET A 7 -2.689 0.749 -4.895 1.00 0.00 S ATOM 103 CE MET A 7 -3.424 1.440 -6.399 1.00 0.00 C ATOM 0 H MET A 7 -2.078 3.346 -0.271 1.00 0.00 H new ATOM 0 HA MET A 7 -3.300 3.440 -2.999 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.599 3.133 -2.809 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.066 1.479 -2.464 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.101 3.060 -4.855 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.681 2.036 -4.927 1.00 0.00 H new ATOM 0 HE1 MET A 7 -4.107 0.713 -6.837 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.972 2.349 -6.152 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.636 1.674 -7.115 1.00 0.00 H new ATOM 113 N ARG A 8 -4.478 1.326 -2.517 1.00 0.00 N ATOM 114 CA ARG A 8 -5.378 0.189 -2.143 1.00 0.00 C ATOM 115 C ARG A 8 -4.588 -1.126 -2.066 1.00 0.00 C ATOM 116 O ARG A 8 -3.664 -1.335 -2.829 1.00 0.00 O ATOM 117 CB ARG A 8 -6.493 0.079 -3.200 1.00 0.00 C ATOM 118 CG ARG A 8 -7.417 1.316 -3.103 1.00 0.00 C ATOM 119 CD ARG A 8 -8.208 1.498 -4.417 1.00 0.00 C ATOM 120 NE ARG A 8 -9.617 1.858 -4.069 1.00 0.00 N ATOM 121 CZ ARG A 8 -10.573 0.979 -4.201 1.00 0.00 C ATOM 122 NH1 ARG A 8 -10.445 -0.191 -3.636 1.00 0.00 N ATOM 123 NH2 ARG A 8 -11.630 1.300 -4.894 1.00 0.00 N ATOM 0 H ARG A 8 -4.681 1.741 -3.426 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.812 0.376 -1.161 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.058 0.013 -4.197 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.070 -0.833 -3.043 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.108 1.198 -2.268 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.823 2.207 -2.902 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.756 2.280 -5.028 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.184 0.580 -5.005 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.832 2.795 -3.727 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.605 -0.409 -3.099 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.185 -0.887 -3.731 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.699 2.224 -5.321 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.388 0.627 -5.009 1.00 0.00 H new ATOM 137 N CYS A 9 -4.982 -1.968 -1.142 1.00 0.00 N ATOM 138 CA CYS A 9 -4.301 -3.285 -0.957 1.00 0.00 C ATOM 139 C CYS A 9 -5.270 -4.471 -1.039 1.00 0.00 C ATOM 140 O CYS A 9 -6.197 -4.577 -0.258 1.00 0.00 O ATOM 141 CB CYS A 9 -3.611 -3.290 0.406 1.00 0.00 C ATOM 142 SG CYS A 9 -4.589 -2.751 1.832 1.00 0.00 S ATOM 0 H CYS A 9 -5.756 -1.795 -0.501 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.581 -3.404 -1.767 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.258 -4.302 0.602 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.730 -2.652 0.341 1.00 0.00 H new ATOM 147 N LYS A 10 -5.012 -5.323 -1.996 1.00 0.00 N ATOM 148 CA LYS A 10 -5.836 -6.534 -2.225 1.00 0.00 C ATOM 149 C LYS A 10 -5.303 -7.678 -1.346 1.00 0.00 C ATOM 150 O LYS A 10 -6.002 -8.634 -1.070 1.00 0.00 O ATOM 151 CB LYS A 10 -5.755 -6.927 -3.712 1.00 0.00 C ATOM 152 CG LYS A 10 -6.562 -5.922 -4.578 1.00 0.00 C ATOM 153 CD LYS A 10 -5.606 -5.159 -5.522 1.00 0.00 C ATOM 154 CE LYS A 10 -6.419 -4.297 -6.506 1.00 0.00 C ATOM 155 NZ LYS A 10 -7.194 -5.166 -7.438 1.00 0.00 N ATOM 0 H LYS A 10 -4.235 -5.220 -2.648 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.876 -6.336 -1.964 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.714 -6.943 -4.035 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.147 -7.935 -3.851 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.316 -6.453 -5.160 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.092 -5.218 -3.936 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.934 -4.527 -4.941 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.984 -5.865 -6.072 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.098 -3.647 -5.955 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.749 -3.651 -7.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.457 -4.620 -8.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.611 -5.980 -7.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.055 -5.504 -6.962 1.00 0.00 H new ATOM 169 N GLN A 11 -4.065 -7.524 -0.943 1.00 0.00 N ATOM 170 CA GLN A 11 -3.362 -8.525 -0.080 1.00 0.00 C ATOM 171 C GLN A 11 -2.593 -7.792 1.021 1.00 0.00 C ATOM 172 O GLN A 11 -2.341 -6.608 0.914 1.00 0.00 O ATOM 173 CB GLN A 11 -2.372 -9.338 -0.944 1.00 0.00 C ATOM 174 CG GLN A 11 -3.056 -10.598 -1.503 1.00 0.00 C ATOM 175 CD GLN A 11 -3.036 -11.686 -0.423 1.00 0.00 C ATOM 176 OE1 GLN A 11 -4.042 -12.000 0.182 1.00 0.00 O ATOM 177 NE2 GLN A 11 -1.907 -12.283 -0.153 1.00 0.00 N ATOM 0 H GLN A 11 -3.493 -6.715 -1.186 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.091 -9.198 0.370 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.005 -8.722 -1.765 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.506 -9.622 -0.346 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.082 -10.374 -1.795 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.539 -10.944 -2.398 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.059 -12.024 -0.658 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.872 -13.009 0.563 1.00 0.00 H new ATOM 186 N ASP A 12 -2.236 -8.510 2.056 1.00 0.00 N ATOM 187 CA ASP A 12 -1.479 -7.887 3.172 1.00 0.00 C ATOM 188 C ASP A 12 -0.148 -7.362 2.614 1.00 0.00 C ATOM 189 O ASP A 12 0.233 -6.228 2.827 1.00 0.00 O ATOM 190 CB ASP A 12 -1.229 -8.946 4.265 1.00 0.00 C ATOM 191 CG ASP A 12 -0.456 -8.298 5.430 1.00 0.00 C ATOM 192 OD1 ASP A 12 -0.997 -7.340 5.957 1.00 0.00 O ATOM 193 OD2 ASP A 12 0.620 -8.790 5.722 1.00 0.00 O ATOM 0 H ASP A 12 -2.439 -9.503 2.172 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.040 -7.062 3.610 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.177 -9.349 4.621 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.661 -9.781 3.856 1.00 0.00 H new ATOM 198 N SER A 13 0.497 -8.249 1.903 1.00 0.00 N ATOM 199 CA SER A 13 1.804 -7.985 1.255 1.00 0.00 C ATOM 200 C SER A 13 1.684 -7.173 -0.049 1.00 0.00 C ATOM 201 O SER A 13 2.613 -7.143 -0.835 1.00 0.00 O ATOM 202 CB SER A 13 2.472 -9.348 0.980 1.00 0.00 C ATOM 203 OG SER A 13 1.516 -10.063 0.204 1.00 0.00 O ATOM 0 H SER A 13 0.146 -9.193 1.741 1.00 0.00 H new ATOM 0 HA SER A 13 2.406 -7.373 1.927 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.411 -9.228 0.440 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.702 -9.872 1.908 1.00 0.00 H new ATOM 0 HG SER A 13 1.870 -10.950 -0.016 1.00 0.00 H new ATOM 209 N ASP A 14 0.551 -6.537 -0.246 1.00 0.00 N ATOM 210 CA ASP A 14 0.331 -5.719 -1.482 1.00 0.00 C ATOM 211 C ASP A 14 1.432 -4.660 -1.638 1.00 0.00 C ATOM 212 O ASP A 14 2.016 -4.532 -2.695 1.00 0.00 O ATOM 213 CB ASP A 14 -1.050 -5.042 -1.381 1.00 0.00 C ATOM 214 CG ASP A 14 -1.450 -4.393 -2.719 1.00 0.00 C ATOM 215 OD1 ASP A 14 -0.863 -3.372 -3.039 1.00 0.00 O ATOM 216 OD2 ASP A 14 -2.332 -4.960 -3.342 1.00 0.00 O ATOM 0 H ASP A 14 -0.236 -6.551 0.403 1.00 0.00 H new ATOM 0 HA ASP A 14 0.367 -6.366 -2.358 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.799 -5.779 -1.093 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.030 -4.284 -0.598 1.00 0.00 H new ATOM 221 N CYS A 15 1.676 -3.938 -0.572 1.00 0.00 N ATOM 222 CA CYS A 15 2.727 -2.877 -0.599 1.00 0.00 C ATOM 223 C CYS A 15 4.120 -3.499 -0.386 1.00 0.00 C ATOM 224 O CYS A 15 4.260 -4.704 -0.294 1.00 0.00 O ATOM 225 CB CYS A 15 2.395 -1.847 0.504 1.00 0.00 C ATOM 226 SG CYS A 15 1.336 -0.461 0.012 1.00 0.00 S ATOM 0 H CYS A 15 1.190 -4.039 0.319 1.00 0.00 H new ATOM 0 HA CYS A 15 2.743 -2.378 -1.568 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.912 -2.372 1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.331 -1.443 0.889 1.00 0.00 H new ATOM 231 N LEU A 16 5.109 -2.646 -0.316 1.00 0.00 N ATOM 232 CA LEU A 16 6.527 -3.091 -0.119 1.00 0.00 C ATOM 233 C LEU A 16 6.756 -3.897 1.168 1.00 0.00 C ATOM 234 O LEU A 16 6.066 -3.722 2.153 1.00 0.00 O ATOM 235 CB LEU A 16 7.432 -1.836 -0.109 1.00 0.00 C ATOM 236 CG LEU A 16 8.022 -1.520 -1.518 1.00 0.00 C ATOM 237 CD1 LEU A 16 9.042 -2.606 -1.938 1.00 0.00 C ATOM 238 CD2 LEU A 16 6.897 -1.401 -2.577 1.00 0.00 C ATOM 0 H LEU A 16 4.993 -1.635 -0.389 1.00 0.00 H new ATOM 0 HA LEU A 16 6.771 -3.763 -0.941 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.857 -0.979 0.242 1.00 0.00 H new ATOM 0 HB3 LEU A 16 8.247 -1.984 0.599 1.00 0.00 H new ATOM 0 HG LEU A 16 8.538 -0.562 -1.458 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.442 -2.368 -2.923 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.856 -2.640 -1.214 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.547 -3.576 -1.973 1.00 0.00 H new ATOM 0 HD21 LEU A 16 7.335 -1.180 -3.550 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.347 -2.341 -2.631 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.216 -0.598 -2.295 1.00 0.00 H new ATOM 250 N ALA A 17 7.742 -4.759 1.103 1.00 0.00 N ATOM 251 CA ALA A 17 8.102 -5.626 2.269 1.00 0.00 C ATOM 252 C ALA A 17 8.315 -4.777 3.533 1.00 0.00 C ATOM 253 O ALA A 17 9.266 -4.026 3.630 1.00 0.00 O ATOM 254 CB ALA A 17 9.382 -6.401 1.917 1.00 0.00 C ATOM 0 H ALA A 17 8.322 -4.900 0.276 1.00 0.00 H new ATOM 0 HA ALA A 17 7.290 -6.323 2.475 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.662 -7.040 2.754 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.204 -7.016 1.035 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.189 -5.697 1.712 1.00 0.00 H new ATOM 260 N GLY A 18 7.401 -4.937 4.455 1.00 0.00 N ATOM 261 CA GLY A 18 7.447 -4.189 5.748 1.00 0.00 C ATOM 262 C GLY A 18 6.048 -3.650 6.069 1.00 0.00 C ATOM 263 O GLY A 18 5.685 -3.520 7.222 1.00 0.00 O ATOM 0 H GLY A 18 6.606 -5.570 4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.790 -4.844 6.549 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.160 -3.367 5.681 1.00 0.00 H new ATOM 267 N CYS A 19 5.306 -3.352 5.030 1.00 0.00 N ATOM 268 CA CYS A 19 3.927 -2.816 5.175 1.00 0.00 C ATOM 269 C CYS A 19 2.916 -3.954 5.381 1.00 0.00 C ATOM 270 O CYS A 19 3.264 -5.120 5.378 1.00 0.00 O ATOM 271 CB CYS A 19 3.599 -2.027 3.904 1.00 0.00 C ATOM 272 SG CYS A 19 4.894 -0.964 3.223 1.00 0.00 S ATOM 0 H CYS A 19 5.613 -3.463 4.064 1.00 0.00 H new ATOM 0 HA CYS A 19 3.866 -2.169 6.050 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.308 -2.739 3.132 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.727 -1.406 4.109 1.00 0.00 H new ATOM 277 N VAL A 20 1.687 -3.550 5.554 1.00 0.00 N ATOM 278 CA VAL A 20 0.549 -4.474 5.771 1.00 0.00 C ATOM 279 C VAL A 20 -0.706 -3.787 5.228 1.00 0.00 C ATOM 280 O VAL A 20 -0.684 -2.601 4.974 1.00 0.00 O ATOM 281 CB VAL A 20 0.368 -4.769 7.290 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.445 -5.760 7.773 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.451 -3.460 8.114 1.00 0.00 C ATOM 0 H VAL A 20 1.419 -2.566 5.552 1.00 0.00 H new ATOM 0 HA VAL A 20 0.730 -5.421 5.263 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.617 -5.213 7.437 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.307 -5.958 8.836 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.357 -6.693 7.216 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.434 -5.331 7.609 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.322 -3.687 9.172 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.424 -2.994 7.959 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.335 -2.777 7.792 1.00 0.00 H new ATOM 293 N CYS A 21 -1.761 -4.543 5.069 1.00 0.00 N ATOM 294 CA CYS A 21 -3.035 -3.961 4.545 1.00 0.00 C ATOM 295 C CYS A 21 -3.947 -3.584 5.717 1.00 0.00 C ATOM 296 O CYS A 21 -4.534 -4.444 6.346 1.00 0.00 O ATOM 297 CB CYS A 21 -3.719 -4.997 3.646 1.00 0.00 C ATOM 298 SG CYS A 21 -5.183 -4.460 2.728 1.00 0.00 S ATOM 0 H CYS A 21 -1.796 -5.540 5.280 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.827 -3.062 3.965 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.984 -5.358 2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.003 -5.847 4.266 1.00 0.00 H new ATOM 303 N GLY A 22 -4.033 -2.304 5.978 1.00 0.00 N ATOM 304 CA GLY A 22 -4.884 -1.810 7.088 1.00 0.00 C ATOM 305 C GLY A 22 -6.375 -2.009 6.758 1.00 0.00 C ATOM 306 O GLY A 22 -6.744 -1.906 5.604 1.00 0.00 O ATOM 0 H GLY A 22 -3.541 -1.576 5.459 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.636 -2.340 8.007 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.683 -0.753 7.265 1.00 0.00 H new ATOM 310 N PRO A 23 -7.201 -2.277 7.750 1.00 0.00 N ATOM 311 CA PRO A 23 -8.645 -2.578 7.526 1.00 0.00 C ATOM 312 C PRO A 23 -9.348 -1.522 6.652 1.00 0.00 C ATOM 313 O PRO A 23 -10.342 -1.808 6.015 1.00 0.00 O ATOM 314 CB PRO A 23 -9.273 -2.678 8.927 1.00 0.00 C ATOM 315 CG PRO A 23 -8.112 -2.588 9.957 1.00 0.00 C ATOM 316 CD PRO A 23 -6.807 -2.306 9.184 1.00 0.00 C ATOM 0 HA PRO A 23 -8.762 -3.507 6.968 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.991 -1.874 9.085 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.816 -3.617 9.040 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -8.305 -1.795 10.680 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.028 -3.518 10.519 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.365 -1.358 9.490 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.063 -3.080 9.372 1.00 0.00 H new ATOM 324 N ASN A 24 -8.798 -0.333 6.658 1.00 0.00 N ATOM 325 CA ASN A 24 -9.349 0.806 5.866 1.00 0.00 C ATOM 326 C ASN A 24 -9.470 0.510 4.353 1.00 0.00 C ATOM 327 O ASN A 24 -10.203 1.190 3.661 1.00 0.00 O ATOM 328 CB ASN A 24 -8.439 2.039 6.092 1.00 0.00 C ATOM 329 CG ASN A 24 -6.962 1.643 5.962 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.419 1.582 4.880 1.00 0.00 O ATOM 331 ND2 ASN A 24 -6.284 1.367 7.042 1.00 0.00 N ATOM 0 H ASN A 24 -7.964 -0.100 7.197 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.365 0.989 6.215 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.680 2.815 5.365 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.624 2.460 7.080 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.302 1.101 6.973 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.736 1.417 7.955 1.00 0.00 H new ATOM 338 N GLY A 25 -8.750 -0.484 3.887 1.00 0.00 N ATOM 339 CA GLY A 25 -8.763 -0.888 2.461 1.00 0.00 C ATOM 340 C GLY A 25 -7.421 -0.585 1.787 1.00 0.00 C ATOM 341 O GLY A 25 -7.052 -1.213 0.815 1.00 0.00 O ATOM 0 H GLY A 25 -8.132 -1.049 4.469 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.979 -1.954 2.384 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.562 -0.362 1.939 1.00 0.00 H new ATOM 345 N PHE A 26 -6.731 0.383 2.331 1.00 0.00 N ATOM 346 CA PHE A 26 -5.409 0.818 1.817 1.00 0.00 C ATOM 347 C PHE A 26 -4.301 0.289 2.732 1.00 0.00 C ATOM 348 O PHE A 26 -4.557 -0.146 3.840 1.00 0.00 O ATOM 349 CB PHE A 26 -5.386 2.342 1.800 1.00 0.00 C ATOM 350 CG PHE A 26 -6.682 2.904 1.195 1.00 0.00 C ATOM 351 CD1 PHE A 26 -7.785 3.130 1.999 1.00 0.00 C ATOM 352 CD2 PHE A 26 -6.762 3.189 -0.154 1.00 0.00 C ATOM 353 CE1 PHE A 26 -8.951 3.633 1.461 1.00 0.00 C ATOM 354 CE2 PHE A 26 -7.929 3.693 -0.693 1.00 0.00 C ATOM 355 CZ PHE A 26 -9.024 3.915 0.114 1.00 0.00 C ATOM 0 H PHE A 26 -7.049 0.908 3.145 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.245 0.429 0.812 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.261 2.719 2.815 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.530 2.690 1.223 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -7.733 2.911 3.055 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -5.907 3.017 -0.791 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -9.807 3.806 2.096 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -7.984 3.914 -1.749 1.00 0.00 H new ATOM 0 HZ PHE A 26 -9.937 4.309 -0.308 1.00 0.00 H new ATOM 365 N CYS A 27 -3.091 0.338 2.231 1.00 0.00 N ATOM 366 CA CYS A 27 -1.934 -0.139 3.032 1.00 0.00 C ATOM 367 C CYS A 27 -1.814 0.751 4.280 1.00 0.00 C ATOM 368 O CYS A 27 -2.303 1.865 4.316 1.00 0.00 O ATOM 369 CB CYS A 27 -0.662 -0.030 2.211 1.00 0.00 C ATOM 370 SG CYS A 27 -0.517 -0.943 0.656 1.00 0.00 S ATOM 0 H CYS A 27 -2.860 0.689 1.301 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.081 -1.180 3.319 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.510 1.025 1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.165 -0.341 2.849 1.00 0.00 H new ATOM 375 N GLY A 28 -1.156 0.208 5.262 1.00 0.00 N ATOM 376 CA GLY A 28 -0.940 0.918 6.555 1.00 0.00 C ATOM 377 C GLY A 28 -2.121 0.580 7.476 1.00 0.00 C ATOM 378 O GLY A 28 -3.183 1.120 7.210 1.00 0.00 O ATOM 379 OXT GLY A 28 -1.903 -0.200 8.389 1.00 0.00 O ATOM 0 H GLY A 28 -0.746 -0.725 5.223 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.001 0.607 7.010 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.876 1.994 6.394 1.00 0.00 H new TER 383 GLY A 28