USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 220 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 9 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 CYS N :NH3+ -116:sc= 0.0812 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -47:sc= 0.0675 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 18:sc= 0.417 USER MOD Single : A 5 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0308) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot -47:sc= 0.548 USER MOD Single : A 18 SER OG : rot 114:sc= 0.337 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.0257 X(o=-0.026,f=-0.026) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.800 4.775 7.216 1.00 0.00 N ATOM 2 CA CYS A 1 -4.892 5.865 6.770 1.00 0.00 C ATOM 3 C CYS A 1 -5.507 6.682 5.668 1.00 0.00 C ATOM 4 O CYS A 1 -6.538 6.321 5.101 1.00 0.00 O ATOM 5 CB CYS A 1 -3.491 5.308 6.382 1.00 0.00 C ATOM 6 SG CYS A 1 -3.431 4.066 5.044 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.074 4.935 8.207 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.651 4.766 6.619 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.311 3.861 7.135 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.744 6.541 7.612 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.861 6.149 6.092 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.043 4.867 7.273 1.00 0.00 H new ATOM 13 N THR A 2 -4.856 7.826 5.333 1.00 0.00 N ATOM 14 CA THR A 2 -5.345 8.781 4.357 1.00 0.00 C ATOM 15 C THR A 2 -4.147 9.575 3.861 1.00 0.00 C ATOM 16 O THR A 2 -4.259 10.748 3.502 1.00 0.00 O ATOM 17 CB THR A 2 -6.501 9.638 4.914 1.00 0.00 C ATOM 18 OG1 THR A 2 -7.173 10.395 3.908 1.00 0.00 O ATOM 19 CG2 THR A 2 -6.078 10.544 6.097 1.00 0.00 C ATOM 0 H THR A 2 -3.966 8.096 5.751 1.00 0.00 H new ATOM 0 HA THR A 2 -5.798 8.276 3.504 1.00 0.00 H new ATOM 0 HB THR A 2 -7.215 8.913 5.305 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.512 10.841 3.338 1.00 0.00 H new ATOM 0 HG21 THR A 2 -6.938 11.119 6.440 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.705 9.926 6.914 1.00 0.00 H new ATOM 0 HG23 THR A 2 -5.293 11.226 5.771 1.00 0.00 H new ATOM 27 N THR A 3 -2.954 8.921 3.814 1.00 0.00 N ATOM 28 CA THR A 3 -1.682 9.478 3.374 1.00 0.00 C ATOM 29 C THR A 3 -1.318 8.789 2.066 1.00 0.00 C ATOM 30 O THR A 3 -2.051 8.902 1.084 1.00 0.00 O ATOM 31 CB THR A 3 -0.598 9.389 4.461 1.00 0.00 C ATOM 32 OG1 THR A 3 -0.524 8.097 5.064 1.00 0.00 O ATOM 33 CG2 THR A 3 -0.924 10.424 5.561 1.00 0.00 C ATOM 0 H THR A 3 -2.869 7.945 4.099 1.00 0.00 H new ATOM 0 HA THR A 3 -1.767 10.550 3.194 1.00 0.00 H new ATOM 0 HB THR A 3 0.363 9.586 3.986 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.180 8.094 5.745 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.165 10.376 6.342 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.936 11.424 5.128 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.901 10.203 5.990 1.00 0.00 H new ATOM 41 N SER A 4 -0.188 8.040 2.048 1.00 0.00 N ATOM 42 CA SER A 4 0.275 7.205 0.961 1.00 0.00 C ATOM 43 C SER A 4 1.257 6.260 1.605 1.00 0.00 C ATOM 44 O SER A 4 1.184 5.049 1.406 1.00 0.00 O ATOM 45 CB SER A 4 0.993 7.943 -0.210 1.00 0.00 C ATOM 46 OG SER A 4 0.079 8.707 -0.986 1.00 0.00 O ATOM 0 H SER A 4 0.446 8.015 2.847 1.00 0.00 H new ATOM 0 HA SER A 4 -0.593 6.741 0.492 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.766 8.598 0.192 1.00 0.00 H new ATOM 0 HB3 SER A 4 1.493 7.214 -0.848 1.00 0.00 H new ATOM 0 HG SER A 4 -0.747 8.844 -0.477 1.00 0.00 H new ATOM 52 N LYS A 5 2.207 6.824 2.415 1.00 0.00 N ATOM 53 CA LYS A 5 3.301 6.154 3.105 1.00 0.00 C ATOM 54 C LYS A 5 2.887 5.732 4.517 1.00 0.00 C ATOM 55 O LYS A 5 3.608 5.930 5.493 1.00 0.00 O ATOM 56 CB LYS A 5 4.565 7.060 3.109 1.00 0.00 C ATOM 57 CG LYS A 5 5.892 6.376 3.496 1.00 0.00 C ATOM 58 CD LYS A 5 7.110 7.295 3.300 1.00 0.00 C ATOM 59 CE LYS A 5 8.451 6.638 3.662 1.00 0.00 C ATOM 60 NZ LYS A 5 8.513 6.285 5.101 1.00 0.00 N ATOM 0 H LYS A 5 2.207 7.827 2.600 1.00 0.00 H new ATOM 0 HA LYS A 5 3.550 5.239 2.567 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.680 7.492 2.115 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.392 7.887 3.798 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.843 6.060 4.538 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.021 5.475 2.896 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.145 7.619 2.260 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.979 8.190 3.908 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.592 5.740 3.060 1.00 0.00 H new ATOM 0 HE3 LYS A 5 9.268 7.317 3.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.461 5.922 5.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.319 7.131 5.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.803 5.554 5.310 1.00 0.00 H new ATOM 74 N GLU A 6 1.689 5.096 4.640 1.00 0.00 N ATOM 75 CA GLU A 6 1.252 4.329 5.789 1.00 0.00 C ATOM 76 C GLU A 6 0.758 2.998 5.235 1.00 0.00 C ATOM 77 O GLU A 6 0.043 2.247 5.896 1.00 0.00 O ATOM 78 CB GLU A 6 0.180 5.104 6.612 1.00 0.00 C ATOM 79 CG GLU A 6 -0.145 4.553 8.017 1.00 0.00 C ATOM 80 CD GLU A 6 1.115 4.507 8.882 1.00 0.00 C ATOM 81 OE1 GLU A 6 1.703 5.594 9.131 1.00 0.00 O ATOM 82 OE2 GLU A 6 1.504 3.386 9.306 1.00 0.00 O ATOM 0 H GLU A 6 0.989 5.119 3.898 1.00 0.00 H new ATOM 0 HA GLU A 6 2.058 4.155 6.502 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.514 6.136 6.720 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.743 5.126 6.033 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.898 5.180 8.494 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.571 3.553 7.932 1.00 0.00 H new ATOM 89 N CYS A 7 1.163 2.684 3.970 1.00 0.00 N ATOM 90 CA CYS A 7 0.837 1.479 3.234 1.00 0.00 C ATOM 91 C CYS A 7 2.004 1.148 2.339 1.00 0.00 C ATOM 92 O CYS A 7 1.835 0.468 1.333 1.00 0.00 O ATOM 93 CB CYS A 7 -0.423 1.644 2.338 1.00 0.00 C ATOM 94 SG CYS A 7 -1.958 1.566 3.289 1.00 0.00 S ATOM 0 H CYS A 7 1.756 3.314 3.430 1.00 0.00 H new ATOM 0 HA CYS A 7 0.630 0.692 3.959 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.371 2.599 1.814 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.430 0.863 1.577 1.00 0.00 H new ATOM 99 N TRP A 8 3.247 1.588 2.675 1.00 0.00 N ATOM 100 CA TRP A 8 4.455 1.224 1.938 1.00 0.00 C ATOM 101 C TRP A 8 5.102 0.050 2.629 1.00 0.00 C ATOM 102 O TRP A 8 5.282 0.065 3.846 1.00 0.00 O ATOM 103 CB TRP A 8 5.506 2.352 1.822 1.00 0.00 C ATOM 104 CG TRP A 8 5.157 3.481 0.873 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.971 3.853 0.306 1.00 0.00 C ATOM 106 CD2 TRP A 8 6.143 4.401 0.391 1.00 0.00 C ATOM 107 NE1 TRP A 8 4.146 4.964 -0.487 1.00 0.00 N ATOM 108 CE2 TRP A 8 5.478 5.318 -0.451 1.00 0.00 C ATOM 109 CE3 TRP A 8 7.509 4.492 0.634 1.00 0.00 C ATOM 110 CZ2 TRP A 8 6.174 6.350 -1.069 1.00 0.00 C ATOM 111 CZ3 TRP A 8 8.203 5.552 0.035 1.00 0.00 C ATOM 112 CH2 TRP A 8 7.548 6.466 -0.807 1.00 0.00 C ATOM 0 H TRP A 8 3.423 2.205 3.468 1.00 0.00 H new ATOM 0 HA TRP A 8 4.132 0.995 0.922 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.671 2.773 2.814 1.00 0.00 H new ATOM 0 HB3 TRP A 8 6.450 1.912 1.502 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.029 3.347 0.459 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.415 5.444 -1.012 1.00 0.00 H new ATOM 0 HE3 TRP A 8 8.016 3.773 1.261 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.673 7.041 -1.730 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 9.260 5.668 0.224 1.00 0.00 H new ATOM 0 HH2 TRP A 8 8.110 7.270 -1.259 1.00 0.00 H new ATOM 123 N SER A 9 5.438 -1.004 1.824 1.00 0.00 N ATOM 124 CA SER A 9 6.006 -2.289 2.216 1.00 0.00 C ATOM 125 C SER A 9 5.002 -3.156 2.976 1.00 0.00 C ATOM 126 O SER A 9 5.280 -3.626 4.078 1.00 0.00 O ATOM 127 CB SER A 9 7.380 -2.167 2.935 1.00 0.00 C ATOM 128 OG SER A 9 8.349 -1.613 2.053 1.00 0.00 O ATOM 0 H SER A 9 5.300 -0.951 0.815 1.00 0.00 H new ATOM 0 HA SER A 9 6.225 -2.816 1.288 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.281 -1.538 3.820 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.708 -3.149 3.277 1.00 0.00 H new ATOM 0 HG SER A 9 9.209 -1.539 2.517 1.00 0.00 H new ATOM 134 N VAL A 10 3.785 -3.336 2.381 1.00 0.00 N ATOM 135 CA VAL A 10 2.613 -3.951 2.987 1.00 0.00 C ATOM 136 C VAL A 10 2.362 -5.284 2.332 1.00 0.00 C ATOM 137 O VAL A 10 2.355 -6.327 2.983 1.00 0.00 O ATOM 138 CB VAL A 10 1.388 -3.009 2.943 1.00 0.00 C ATOM 139 CG1 VAL A 10 0.948 -2.525 1.533 1.00 0.00 C ATOM 140 CG2 VAL A 10 0.209 -3.582 3.763 1.00 0.00 C ATOM 0 H VAL A 10 3.610 -3.035 1.422 1.00 0.00 H new ATOM 0 HA VAL A 10 2.798 -4.128 4.046 1.00 0.00 H new ATOM 0 HB VAL A 10 1.735 -2.093 3.420 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.081 -1.871 1.627 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.766 -1.978 1.065 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.688 -3.386 0.917 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.637 -2.896 3.712 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.083 -4.549 3.354 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.514 -3.705 4.802 1.00 0.00 H new ATOM 150 N CYS A 11 2.151 -5.236 0.999 1.00 0.00 N ATOM 151 CA CYS A 11 1.835 -6.335 0.109 1.00 0.00 C ATOM 152 C CYS A 11 3.019 -6.598 -0.793 1.00 0.00 C ATOM 153 O CYS A 11 2.991 -7.518 -1.602 1.00 0.00 O ATOM 154 CB CYS A 11 0.580 -6.026 -0.750 1.00 0.00 C ATOM 155 SG CYS A 11 -0.938 -5.894 0.252 1.00 0.00 S ATOM 0 H CYS A 11 2.205 -4.351 0.494 1.00 0.00 H new ATOM 0 HA CYS A 11 1.618 -7.217 0.712 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.736 -5.093 -1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.452 -6.811 -1.496 1.00 0.00 H new ATOM 160 N GLN A 12 4.109 -5.797 -0.641 1.00 0.00 N ATOM 161 CA GLN A 12 5.403 -5.924 -1.288 1.00 0.00 C ATOM 162 C GLN A 12 6.310 -6.790 -0.436 1.00 0.00 C ATOM 163 O GLN A 12 7.192 -7.489 -0.932 1.00 0.00 O ATOM 164 CB GLN A 12 6.014 -4.511 -1.476 1.00 0.00 C ATOM 165 CG GLN A 12 7.405 -4.453 -2.129 1.00 0.00 C ATOM 166 CD GLN A 12 7.749 -2.998 -2.467 1.00 0.00 C ATOM 167 OE1 GLN A 12 7.800 -2.622 -3.644 1.00 0.00 O ATOM 168 NE2 GLN A 12 7.982 -2.170 -1.403 1.00 0.00 N ATOM 0 H GLN A 12 4.083 -4.994 -0.013 1.00 0.00 H new ATOM 0 HA GLN A 12 5.291 -6.395 -2.265 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.327 -3.919 -2.080 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.074 -4.031 -0.499 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.153 -4.868 -1.454 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.420 -5.061 -3.033 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.926 -2.534 -0.452 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.211 -1.189 -1.561 1.00 0.00 H new ATOM 177 N ARG A 13 6.052 -6.748 0.897 1.00 0.00 N ATOM 178 CA ARG A 13 6.715 -7.466 1.966 1.00 0.00 C ATOM 179 C ARG A 13 6.067 -8.818 2.220 1.00 0.00 C ATOM 180 O ARG A 13 6.715 -9.736 2.722 1.00 0.00 O ATOM 181 CB ARG A 13 6.668 -6.594 3.251 1.00 0.00 C ATOM 182 CG ARG A 13 7.503 -7.089 4.444 1.00 0.00 C ATOM 183 CD ARG A 13 7.525 -6.068 5.591 1.00 0.00 C ATOM 184 NE ARG A 13 8.372 -6.615 6.706 1.00 0.00 N ATOM 185 CZ ARG A 13 8.612 -5.929 7.867 1.00 0.00 C ATOM 186 NH1 ARG A 13 8.082 -4.687 8.068 1.00 0.00 N ATOM 187 NH2 ARG A 13 9.393 -6.494 8.833 1.00 0.00 N ATOM 0 H ARG A 13 5.307 -6.153 1.260 1.00 0.00 H new ATOM 0 HA ARG A 13 7.749 -7.656 1.676 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.002 -5.589 2.994 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.629 -6.513 3.571 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.095 -8.033 4.806 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.523 -7.288 4.115 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.927 -5.117 5.243 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.512 -5.875 5.945 1.00 0.00 H new ATOM 0 HE ARG A 13 8.787 -7.540 6.593 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.499 -4.259 7.349 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.269 -4.187 8.937 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.793 -7.421 8.688 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.576 -5.989 9.700 1.00 0.00 H new ATOM 201 N LEU A 14 4.753 -8.956 1.880 1.00 0.00 N ATOM 202 CA LEU A 14 3.915 -10.096 2.208 1.00 0.00 C ATOM 203 C LEU A 14 3.578 -10.899 0.969 1.00 0.00 C ATOM 204 O LEU A 14 3.884 -12.088 0.903 1.00 0.00 O ATOM 205 CB LEU A 14 2.627 -9.631 2.943 1.00 0.00 C ATOM 206 CG LEU A 14 1.692 -10.733 3.507 1.00 0.00 C ATOM 207 CD1 LEU A 14 2.404 -11.706 4.468 1.00 0.00 C ATOM 208 CD2 LEU A 14 0.474 -10.088 4.199 1.00 0.00 C ATOM 0 H LEU A 14 4.253 -8.240 1.353 1.00 0.00 H new ATOM 0 HA LEU A 14 4.473 -10.748 2.880 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.925 -8.986 3.770 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.048 -9.018 2.253 1.00 0.00 H new ATOM 0 HG LEU A 14 1.362 -11.330 2.657 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.692 -12.451 4.825 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.219 -12.205 3.943 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.805 -11.151 5.316 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.177 -10.869 4.592 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.814 -9.453 5.017 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.077 -9.485 3.477 1.00 0.00 H new ATOM 220 N HIS A 15 2.903 -10.268 -0.034 1.00 0.00 N ATOM 221 CA HIS A 15 2.280 -10.933 -1.173 1.00 0.00 C ATOM 222 C HIS A 15 3.098 -10.852 -2.448 1.00 0.00 C ATOM 223 O HIS A 15 2.695 -11.437 -3.453 1.00 0.00 O ATOM 224 CB HIS A 15 0.851 -10.391 -1.443 1.00 0.00 C ATOM 225 CG HIS A 15 -0.085 -10.647 -0.295 1.00 0.00 C ATOM 226 ND1 HIS A 15 -0.386 -11.902 0.193 1.00 0.00 N ATOM 227 CD2 HIS A 15 -0.821 -9.777 0.447 1.00 0.00 C ATOM 228 CE1 HIS A 15 -1.282 -11.727 1.197 1.00 0.00 C ATOM 229 NE2 HIS A 15 -1.578 -10.455 1.386 1.00 0.00 N ATOM 0 H HIS A 15 2.785 -9.255 -0.055 1.00 0.00 H new ATOM 0 HA HIS A 15 2.224 -11.983 -0.887 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.902 -9.319 -1.635 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.453 -10.857 -2.344 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.815 -8.704 0.321 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.704 -12.536 1.775 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.221 -10.060 2.072 1.00 0.00 H new ATOM 237 N ASN A 16 4.267 -10.140 -2.428 1.00 0.00 N ATOM 238 CA ASN A 16 5.308 -10.096 -3.458 1.00 0.00 C ATOM 239 C ASN A 16 4.996 -9.194 -4.644 1.00 0.00 C ATOM 240 O ASN A 16 5.413 -9.471 -5.767 1.00 0.00 O ATOM 241 CB ASN A 16 5.739 -11.494 -4.011 1.00 0.00 C ATOM 242 CG ASN A 16 6.146 -12.441 -2.869 1.00 0.00 C ATOM 243 OD1 ASN A 16 5.520 -13.487 -2.667 1.00 0.00 O ATOM 244 ND2 ASN A 16 7.223 -12.052 -2.119 1.00 0.00 N ATOM 0 H ASN A 16 4.505 -9.549 -1.631 1.00 0.00 H new ATOM 0 HA ASN A 16 6.139 -9.665 -2.900 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.917 -11.934 -4.577 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.573 -11.374 -4.702 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.546 -12.637 -1.348 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.703 -11.177 -2.331 1.00 0.00 H new ATOM 251 N THR A 17 4.231 -8.092 -4.419 1.00 0.00 N ATOM 252 CA THR A 17 3.693 -7.207 -5.429 1.00 0.00 C ATOM 253 C THR A 17 4.428 -5.884 -5.301 1.00 0.00 C ATOM 254 O THR A 17 5.522 -5.836 -4.744 1.00 0.00 O ATOM 255 CB THR A 17 2.163 -7.162 -5.337 1.00 0.00 C ATOM 256 OG1 THR A 17 1.675 -6.725 -4.072 1.00 0.00 O ATOM 257 CG2 THR A 17 1.640 -8.593 -5.619 1.00 0.00 C ATOM 0 H THR A 17 3.974 -7.803 -3.475 1.00 0.00 H new ATOM 0 HA THR A 17 3.865 -7.556 -6.447 1.00 0.00 H new ATOM 0 HB THR A 17 1.805 -6.434 -6.065 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.147 -7.201 -3.357 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.552 -8.600 -5.562 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.953 -8.905 -6.615 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.047 -9.282 -4.878 1.00 0.00 H new ATOM 265 N SER A 18 3.860 -4.781 -5.848 1.00 0.00 N ATOM 266 CA SER A 18 4.514 -3.483 -5.947 1.00 0.00 C ATOM 267 C SER A 18 3.893 -2.495 -4.992 1.00 0.00 C ATOM 268 O SER A 18 4.049 -2.611 -3.778 1.00 0.00 O ATOM 269 CB SER A 18 4.537 -2.943 -7.402 1.00 0.00 C ATOM 270 OG SER A 18 5.290 -3.813 -8.237 1.00 0.00 O ATOM 0 H SER A 18 2.917 -4.785 -6.236 1.00 0.00 H new ATOM 0 HA SER A 18 5.555 -3.621 -5.656 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.519 -2.855 -7.781 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.972 -1.944 -7.420 1.00 0.00 H new ATOM 0 HG SER A 18 4.696 -4.227 -8.898 1.00 0.00 H new ATOM 276 N LYS A 19 3.208 -1.460 -5.546 1.00 0.00 N ATOM 277 CA LYS A 19 2.797 -0.236 -4.876 1.00 0.00 C ATOM 278 C LYS A 19 1.579 -0.374 -3.988 1.00 0.00 C ATOM 279 O LYS A 19 0.590 -1.020 -4.332 1.00 0.00 O ATOM 280 CB LYS A 19 2.567 0.924 -5.871 1.00 0.00 C ATOM 281 CG LYS A 19 3.872 1.325 -6.578 1.00 0.00 C ATOM 282 CD LYS A 19 3.760 2.626 -7.384 1.00 0.00 C ATOM 283 CE LYS A 19 3.639 3.892 -6.519 1.00 0.00 C ATOM 284 NZ LYS A 19 3.584 5.106 -7.366 1.00 0.00 N ATOM 0 H LYS A 19 2.921 -1.476 -6.525 1.00 0.00 H new ATOM 0 HA LYS A 19 3.641 -0.007 -4.225 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.826 0.627 -6.613 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.160 1.785 -5.341 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.660 1.436 -5.833 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.176 0.519 -7.246 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.636 2.720 -8.026 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.891 2.562 -8.039 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.742 3.832 -5.903 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.489 3.956 -5.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.502 5.948 -6.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.452 5.172 -7.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.759 5.052 -7.997 1.00 0.00 H new ATOM 298 N GLY A 20 1.677 0.290 -2.810 1.00 0.00 N ATOM 299 CA GLY A 20 0.662 0.395 -1.794 1.00 0.00 C ATOM 300 C GLY A 20 0.492 1.854 -1.516 1.00 0.00 C ATOM 301 O GLY A 20 1.470 2.560 -1.282 1.00 0.00 O ATOM 0 H GLY A 20 2.529 0.789 -2.552 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.275 -0.047 -2.134 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.959 -0.140 -0.892 1.00 0.00 H new ATOM 305 N TRP A 21 -0.773 2.347 -1.531 1.00 0.00 N ATOM 306 CA TRP A 21 -1.121 3.697 -1.163 1.00 0.00 C ATOM 307 C TRP A 21 -2.345 3.573 -0.297 1.00 0.00 C ATOM 308 O TRP A 21 -2.987 2.528 -0.250 1.00 0.00 O ATOM 309 CB TRP A 21 -1.358 4.635 -2.387 1.00 0.00 C ATOM 310 CG TRP A 21 -2.422 4.228 -3.405 1.00 0.00 C ATOM 311 CD1 TRP A 21 -3.752 4.551 -3.404 1.00 0.00 C ATOM 312 CD2 TRP A 21 -2.206 3.403 -4.564 1.00 0.00 C ATOM 313 NE1 TRP A 21 -4.387 3.972 -4.477 1.00 0.00 N ATOM 314 CE2 TRP A 21 -3.455 3.269 -5.209 1.00 0.00 C ATOM 315 CE3 TRP A 21 -1.064 2.789 -5.071 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -3.583 2.516 -6.370 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -1.193 2.039 -6.249 1.00 0.00 C ATOM 318 CH2 TRP A 21 -2.433 1.907 -6.891 1.00 0.00 C ATOM 0 H TRP A 21 -1.578 1.786 -1.809 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.295 4.173 -0.634 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -1.620 5.622 -2.006 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -0.411 4.739 -2.917 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -4.235 5.173 -2.665 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -5.380 4.050 -4.695 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -0.110 2.887 -4.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -4.541 2.403 -6.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -0.323 1.555 -6.669 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -2.503 1.328 -7.800 1.00 0.00 H new ATOM 329 N CYS A 22 -2.701 4.676 0.400 1.00 0.00 N ATOM 330 CA CYS A 22 -3.846 4.790 1.279 1.00 0.00 C ATOM 331 C CYS A 22 -4.953 5.503 0.531 1.00 0.00 C ATOM 332 O CYS A 22 -4.696 6.455 -0.206 1.00 0.00 O ATOM 333 CB CYS A 22 -3.488 5.684 2.496 1.00 0.00 C ATOM 334 SG CYS A 22 -2.277 4.938 3.613 1.00 0.00 S ATOM 0 H CYS A 22 -2.162 5.540 0.350 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.145 3.794 1.605 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.098 6.636 2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.398 5.904 3.055 1.00 0.00 H new ATOM 339 N ASP A 23 -6.223 5.075 0.759 1.00 0.00 N ATOM 340 CA ASP A 23 -7.430 5.747 0.329 1.00 0.00 C ATOM 341 C ASP A 23 -8.059 6.339 1.573 1.00 0.00 C ATOM 342 O ASP A 23 -7.857 7.517 1.868 1.00 0.00 O ATOM 343 CB ASP A 23 -8.398 4.770 -0.404 1.00 0.00 C ATOM 344 CG ASP A 23 -8.076 4.651 -1.901 1.00 0.00 C ATOM 345 OD1 ASP A 23 -7.014 5.157 -2.348 1.00 0.00 O ATOM 346 OD2 ASP A 23 -8.915 4.046 -2.620 1.00 0.00 O ATOM 0 H ASP A 23 -6.417 4.214 1.271 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.204 6.530 -0.395 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.337 3.785 0.059 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.424 5.117 -0.281 1.00 0.00 H new ATOM 351 N HIS A 24 -8.841 5.527 2.327 1.00 0.00 N ATOM 352 CA HIS A 24 -9.548 5.949 3.520 1.00 0.00 C ATOM 353 C HIS A 24 -9.632 4.755 4.434 1.00 0.00 C ATOM 354 O HIS A 24 -9.349 4.847 5.627 1.00 0.00 O ATOM 355 CB HIS A 24 -10.984 6.493 3.257 1.00 0.00 C ATOM 356 CG HIS A 24 -11.011 7.705 2.368 1.00 0.00 C ATOM 357 ND1 HIS A 24 -11.290 7.678 1.016 1.00 0.00 N ATOM 358 CD2 HIS A 24 -10.749 9.007 2.664 1.00 0.00 C ATOM 359 CE1 HIS A 24 -11.183 8.955 0.570 1.00 0.00 C ATOM 360 NE2 HIS A 24 -10.857 9.796 1.534 1.00 0.00 N ATOM 0 H HIS A 24 -8.988 4.543 2.101 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.994 6.780 3.956 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -11.585 5.705 2.803 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.451 6.741 4.210 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.492 9.374 3.647 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.346 9.250 -0.456 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.716 10.804 1.461 1.00 0.00 H new ATOM 368 N ARG A 25 -10.064 3.596 3.861 1.00 0.00 N ATOM 369 CA ARG A 25 -10.434 2.353 4.504 1.00 0.00 C ATOM 370 C ARG A 25 -9.244 1.485 4.875 1.00 0.00 C ATOM 371 O ARG A 25 -9.249 0.818 5.908 1.00 0.00 O ATOM 372 CB ARG A 25 -11.399 1.528 3.604 1.00 0.00 C ATOM 373 CG ARG A 25 -12.539 2.363 2.981 1.00 0.00 C ATOM 374 CD ARG A 25 -12.226 2.919 1.575 1.00 0.00 C ATOM 375 NE ARG A 25 -13.327 3.852 1.144 1.00 0.00 N ATOM 376 CZ ARG A 25 -14.453 3.457 0.471 1.00 0.00 C ATOM 377 NH1 ARG A 25 -14.655 2.152 0.134 1.00 0.00 N ATOM 378 NH2 ARG A 25 -15.389 4.392 0.132 1.00 0.00 N ATOM 0 H ARG A 25 -10.162 3.528 2.848 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.932 2.642 5.429 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.824 1.061 2.804 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.833 0.723 4.196 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -13.436 1.746 2.923 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.768 3.196 3.645 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.272 3.446 1.585 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.130 2.100 0.862 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.228 4.842 1.368 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.961 1.448 0.383 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.501 1.880 -0.367 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -15.245 5.371 0.380 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.232 4.111 -0.369 1.00 0.00 H new ATOM 392 N GLY A 26 -8.205 1.479 4.006 1.00 0.00 N ATOM 393 CA GLY A 26 -7.039 0.650 4.179 1.00 0.00 C ATOM 394 C GLY A 26 -6.099 0.962 3.065 1.00 0.00 C ATOM 395 O GLY A 26 -6.079 2.071 2.530 1.00 0.00 O ATOM 0 H GLY A 26 -8.174 2.060 3.168 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.569 0.845 5.143 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.313 -0.405 4.166 1.00 0.00 H new ATOM 399 N CYS A 27 -5.283 -0.060 2.693 1.00 0.00 N ATOM 400 CA CYS A 27 -4.276 -0.030 1.648 1.00 0.00 C ATOM 401 C CYS A 27 -4.844 -0.562 0.349 1.00 0.00 C ATOM 402 O CYS A 27 -5.801 -1.335 0.338 1.00 0.00 O ATOM 403 CB CYS A 27 -3.039 -0.907 2.011 1.00 0.00 C ATOM 404 SG CYS A 27 -2.258 -0.408 3.573 1.00 0.00 S ATOM 0 H CYS A 27 -5.329 -0.969 3.153 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.969 1.011 1.542 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.347 -1.950 2.081 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.306 -0.844 1.207 1.00 0.00 H new ATOM 409 N ILE A 28 -4.220 -0.139 -0.783 1.00 0.00 N ATOM 410 CA ILE A 28 -4.553 -0.493 -2.141 1.00 0.00 C ATOM 411 C ILE A 28 -3.330 -1.211 -2.658 1.00 0.00 C ATOM 412 O ILE A 28 -2.320 -0.585 -2.961 1.00 0.00 O ATOM 413 CB ILE A 28 -4.855 0.733 -3.001 1.00 0.00 C ATOM 414 CG1 ILE A 28 -5.997 1.593 -2.394 1.00 0.00 C ATOM 415 CG2 ILE A 28 -5.176 0.255 -4.436 1.00 0.00 C ATOM 416 CD1 ILE A 28 -7.402 1.048 -2.649 1.00 0.00 C ATOM 0 H ILE A 28 -3.424 0.498 -0.741 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.454 -1.105 -2.180 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.983 1.386 -3.031 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -5.842 1.674 -1.318 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.932 2.602 -2.802 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -5.395 1.117 -5.066 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.318 -0.282 -4.841 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -6.042 -0.407 -4.414 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.137 1.709 -2.191 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.582 0.994 -3.723 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.490 0.052 -2.215 1.00 0.00 H new ATOM 428 N CYS A 29 -3.412 -2.558 -2.779 1.00 0.00 N ATOM 429 CA CYS A 29 -2.304 -3.450 -3.065 1.00 0.00 C ATOM 430 C CYS A 29 -2.379 -3.895 -4.509 1.00 0.00 C ATOM 431 O CYS A 29 -3.152 -4.788 -4.852 1.00 0.00 O ATOM 432 CB CYS A 29 -2.336 -4.680 -2.124 1.00 0.00 C ATOM 433 SG CYS A 29 -1.818 -4.208 -0.449 1.00 0.00 S ATOM 0 H CYS A 29 -4.296 -3.056 -2.672 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.367 -2.918 -2.897 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.342 -5.099 -2.096 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.677 -5.458 -2.510 1.00 0.00 H new ATOM 438 N GLU A 30 -1.550 -3.260 -5.384 1.00 0.00 N ATOM 439 CA GLU A 30 -1.449 -3.540 -6.806 1.00 0.00 C ATOM 440 C GLU A 30 -0.059 -4.059 -7.096 1.00 0.00 C ATOM 441 O GLU A 30 0.895 -3.751 -6.385 1.00 0.00 O ATOM 442 CB GLU A 30 -1.721 -2.280 -7.676 1.00 0.00 C ATOM 443 CG GLU A 30 -3.124 -1.669 -7.475 1.00 0.00 C ATOM 444 CD GLU A 30 -4.220 -2.679 -7.813 1.00 0.00 C ATOM 445 OE1 GLU A 30 -4.256 -3.147 -8.983 1.00 0.00 O ATOM 446 OE2 GLU A 30 -5.037 -2.994 -6.907 1.00 0.00 O ATOM 0 H GLU A 30 -0.920 -2.515 -5.086 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.207 -4.281 -7.061 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.970 -1.524 -7.446 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.598 -2.543 -8.727 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.235 -1.339 -6.442 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.233 -0.786 -8.105 1.00 0.00 H new ATOM 453 N SER A 31 0.057 -4.864 -8.183 1.00 0.00 N ATOM 454 CA SER A 31 1.283 -5.458 -8.684 1.00 0.00 C ATOM 455 C SER A 31 1.980 -4.517 -9.687 1.00 0.00 C ATOM 456 O SER A 31 1.386 -3.474 -10.069 1.00 0.00 O ATOM 457 CB SER A 31 1.009 -6.785 -9.433 1.00 0.00 C ATOM 458 OG SER A 31 0.340 -7.714 -8.591 1.00 0.00 O ATOM 459 OXT SER A 31 3.119 -4.859 -10.100 1.00 0.00 O ATOM 0 H SER A 31 -0.753 -5.117 -8.749 1.00 0.00 H new ATOM 0 HA SER A 31 1.912 -5.637 -7.812 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.404 -6.589 -10.318 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.950 -7.213 -9.778 1.00 0.00 H new ATOM 0 HG SER A 31 0.176 -8.544 -9.085 1.00 0.00 H new