USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 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 Single : A 1 CYS N :NH3+ -131:sc= 0.084 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -130:sc= 0.217 (180deg=-0.0038) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.06) USER MOD Single : A 16 ASN : amide:sc=-0.00974 X(o=-0.0097,f=-0.093) USER MOD Single : A 17 THR OG1 : rot -46:sc= 0.351 USER MOD Single : A 18 SER OG : rot 114:sc= 0.191 USER MOD Single : A 19 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0432) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.534 3.051 7.528 1.00 0.00 N ATOM 2 CA CYS A 1 -2.672 4.034 6.823 1.00 0.00 C ATOM 3 C CYS A 1 -3.046 5.451 7.163 1.00 0.00 C ATOM 4 O CYS A 1 -4.065 5.715 7.802 1.00 0.00 O ATOM 5 CB CYS A 1 -2.664 3.767 5.279 1.00 0.00 C ATOM 6 SG CYS A 1 -4.284 3.771 4.419 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.938 2.329 7.981 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.097 3.540 8.253 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.171 2.595 6.844 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.650 3.898 7.176 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.030 4.519 4.809 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.192 2.800 5.106 1.00 0.00 H new ATOM 13 N THR A 2 -2.199 6.408 6.711 1.00 0.00 N ATOM 14 CA THR A 2 -2.371 7.834 6.905 1.00 0.00 C ATOM 15 C THR A 2 -1.857 8.505 5.643 1.00 0.00 C ATOM 16 O THR A 2 -2.354 9.561 5.253 1.00 0.00 O ATOM 17 CB THR A 2 -1.720 8.336 8.210 1.00 0.00 C ATOM 18 OG1 THR A 2 -2.023 9.700 8.495 1.00 0.00 O ATOM 19 CG2 THR A 2 -0.190 8.103 8.254 1.00 0.00 C ATOM 0 H THR A 2 -1.355 6.181 6.186 1.00 0.00 H new ATOM 0 HA THR A 2 -3.420 8.093 7.047 1.00 0.00 H new ATOM 0 HB THR A 2 -2.169 7.726 8.994 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.587 9.964 9.332 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.208 8.478 9.197 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.018 7.036 8.171 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.282 8.631 7.425 1.00 0.00 H new ATOM 27 N THR A 3 -0.837 7.890 4.983 1.00 0.00 N ATOM 28 CA THR A 3 -0.185 8.375 3.780 1.00 0.00 C ATOM 29 C THR A 3 -0.238 7.252 2.766 1.00 0.00 C ATOM 30 O THR A 3 -0.501 6.100 3.105 1.00 0.00 O ATOM 31 CB THR A 3 1.261 8.847 4.016 1.00 0.00 C ATOM 32 OG1 THR A 3 2.029 7.915 4.779 1.00 0.00 O ATOM 33 CG2 THR A 3 1.235 10.203 4.755 1.00 0.00 C ATOM 0 H THR A 3 -0.445 7.005 5.306 1.00 0.00 H new ATOM 0 HA THR A 3 -0.709 9.261 3.421 1.00 0.00 H new ATOM 0 HB THR A 3 1.737 8.939 3.040 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.938 8.261 4.899 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.256 10.544 4.926 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.704 10.937 4.149 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.727 10.086 5.712 1.00 0.00 H new ATOM 41 N SER A 4 0.079 7.591 1.480 1.00 0.00 N ATOM 42 CA SER A 4 0.192 6.731 0.308 1.00 0.00 C ATOM 43 C SER A 4 1.423 5.844 0.345 1.00 0.00 C ATOM 44 O SER A 4 1.412 4.751 -0.211 1.00 0.00 O ATOM 45 CB SER A 4 0.215 7.555 -1.007 1.00 0.00 C ATOM 46 OG SER A 4 -0.977 8.319 -1.129 1.00 0.00 O ATOM 0 H SER A 4 0.275 8.563 1.239 1.00 0.00 H new ATOM 0 HA SER A 4 -0.694 6.096 0.331 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.082 8.216 -1.015 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.316 6.886 -1.862 1.00 0.00 H new ATOM 0 HG SER A 4 -0.951 8.836 -1.961 1.00 0.00 H new ATOM 52 N LYS A 5 2.494 6.313 1.053 1.00 0.00 N ATOM 53 CA LYS A 5 3.805 5.698 1.211 1.00 0.00 C ATOM 54 C LYS A 5 3.867 4.712 2.371 1.00 0.00 C ATOM 55 O LYS A 5 4.928 4.171 2.679 1.00 0.00 O ATOM 56 CB LYS A 5 4.907 6.774 1.402 1.00 0.00 C ATOM 57 CG LYS A 5 4.864 7.873 0.326 1.00 0.00 C ATOM 58 CD LYS A 5 6.034 8.863 0.432 1.00 0.00 C ATOM 59 CE LYS A 5 5.931 10.051 -0.536 1.00 0.00 C ATOM 60 NZ LYS A 5 5.947 9.604 -1.948 1.00 0.00 N ATOM 0 H LYS A 5 2.436 7.198 1.557 1.00 0.00 H new ATOM 0 HA LYS A 5 3.982 5.142 0.290 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.795 7.231 2.385 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.885 6.293 1.384 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.876 7.409 -0.660 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.924 8.419 0.410 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.086 9.242 1.453 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.966 8.331 0.242 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.013 10.604 -0.339 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.760 10.737 -0.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.651 10.155 -2.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.194 8.595 -1.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.007 9.748 -2.368 1.00 0.00 H new ATOM 74 N GLU A 6 2.696 4.450 3.019 1.00 0.00 N ATOM 75 CA GLU A 6 2.468 3.490 4.086 1.00 0.00 C ATOM 76 C GLU A 6 1.852 2.232 3.493 1.00 0.00 C ATOM 77 O GLU A 6 1.821 1.177 4.125 1.00 0.00 O ATOM 78 CB GLU A 6 1.542 4.109 5.175 1.00 0.00 C ATOM 79 CG GLU A 6 1.334 3.290 6.467 1.00 0.00 C ATOM 80 CD GLU A 6 2.673 2.997 7.143 1.00 0.00 C ATOM 81 OE1 GLU A 6 3.363 3.975 7.539 1.00 0.00 O ATOM 82 OE2 GLU A 6 3.024 1.794 7.273 1.00 0.00 O ATOM 0 H GLU A 6 1.841 4.950 2.776 1.00 0.00 H new ATOM 0 HA GLU A 6 3.413 3.231 4.563 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.949 5.082 5.452 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.565 4.288 4.727 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.688 3.840 7.152 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.827 2.354 6.232 1.00 0.00 H new ATOM 89 N CYS A 7 1.366 2.334 2.222 1.00 0.00 N ATOM 90 CA CYS A 7 0.747 1.274 1.444 1.00 0.00 C ATOM 91 C CYS A 7 1.706 0.747 0.389 1.00 0.00 C ATOM 92 O CYS A 7 1.304 0.007 -0.507 1.00 0.00 O ATOM 93 CB CYS A 7 -0.563 1.756 0.765 1.00 0.00 C ATOM 94 SG CYS A 7 -1.796 2.355 1.965 1.00 0.00 S ATOM 0 H CYS A 7 1.409 3.213 1.706 1.00 0.00 H new ATOM 0 HA CYS A 7 0.500 0.469 2.136 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.330 2.554 0.060 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.991 0.936 0.188 1.00 0.00 H new ATOM 99 N TRP A 8 3.018 1.105 0.495 1.00 0.00 N ATOM 100 CA TRP A 8 4.108 0.677 -0.373 1.00 0.00 C ATOM 101 C TRP A 8 4.825 -0.505 0.246 1.00 0.00 C ATOM 102 O TRP A 8 5.478 -1.278 -0.450 1.00 0.00 O ATOM 103 CB TRP A 8 5.146 1.799 -0.625 1.00 0.00 C ATOM 104 CG TRP A 8 4.652 2.994 -1.421 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.410 3.325 -1.879 1.00 0.00 C ATOM 106 CD2 TRP A 8 5.529 4.044 -1.845 1.00 0.00 C ATOM 107 NE1 TRP A 8 3.434 4.551 -2.501 1.00 0.00 N ATOM 108 CE2 TRP A 8 4.739 5.000 -2.520 1.00 0.00 C ATOM 109 CE3 TRP A 8 6.897 4.211 -1.693 1.00 0.00 C ATOM 110 CZ2 TRP A 8 5.316 6.145 -3.059 1.00 0.00 C ATOM 111 CZ3 TRP A 8 7.482 5.363 -2.237 1.00 0.00 C ATOM 112 CH2 TRP A 8 6.702 6.315 -2.912 1.00 0.00 C ATOM 0 H TRP A 8 3.340 1.732 1.232 1.00 0.00 H new ATOM 0 HA TRP A 8 3.659 0.407 -1.329 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.509 2.154 0.339 1.00 0.00 H new ATOM 0 HB3 TRP A 8 6.000 1.367 -1.147 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.530 2.709 -1.768 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.627 5.044 -2.883 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.493 3.477 -1.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.717 6.881 -3.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.546 5.520 -2.136 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.176 7.193 -3.325 1.00 0.00 H new ATOM 123 N SER A 9 4.710 -0.641 1.592 1.00 0.00 N ATOM 124 CA SER A 9 5.313 -1.683 2.394 1.00 0.00 C ATOM 125 C SER A 9 4.205 -2.274 3.244 1.00 0.00 C ATOM 126 O SER A 9 4.257 -2.220 4.470 1.00 0.00 O ATOM 127 CB SER A 9 6.515 -1.148 3.234 1.00 0.00 C ATOM 128 OG SER A 9 6.212 0.043 3.956 1.00 0.00 O ATOM 0 H SER A 9 4.165 0.014 2.153 1.00 0.00 H new ATOM 0 HA SER A 9 5.749 -2.460 1.766 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.831 -1.920 3.936 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.358 -0.957 2.569 1.00 0.00 H new ATOM 0 HG SER A 9 7.001 0.328 4.463 1.00 0.00 H new ATOM 134 N VAL A 10 3.158 -2.849 2.583 1.00 0.00 N ATOM 135 CA VAL A 10 1.977 -3.401 3.225 1.00 0.00 C ATOM 136 C VAL A 10 1.714 -4.762 2.630 1.00 0.00 C ATOM 137 O VAL A 10 1.553 -5.745 3.350 1.00 0.00 O ATOM 138 CB VAL A 10 0.778 -2.442 3.162 1.00 0.00 C ATOM 139 CG1 VAL A 10 0.081 -2.326 1.786 1.00 0.00 C ATOM 140 CG2 VAL A 10 -0.218 -2.767 4.294 1.00 0.00 C ATOM 0 H VAL A 10 3.134 -2.932 1.567 1.00 0.00 H new ATOM 0 HA VAL A 10 2.150 -3.525 4.294 1.00 0.00 H new ATOM 0 HB VAL A 10 1.193 -1.445 3.312 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.750 -1.624 1.857 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.796 -1.969 1.045 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.295 -3.304 1.485 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.065 -2.082 4.242 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.573 -3.792 4.183 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.278 -2.657 5.258 1.00 0.00 H new ATOM 150 N CYS A 11 1.684 -4.824 1.272 1.00 0.00 N ATOM 151 CA CYS A 11 1.478 -6.002 0.445 1.00 0.00 C ATOM 152 C CYS A 11 2.775 -6.377 -0.246 1.00 0.00 C ATOM 153 O CYS A 11 2.822 -7.347 -0.995 1.00 0.00 O ATOM 154 CB CYS A 11 0.379 -5.790 -0.631 1.00 0.00 C ATOM 155 SG CYS A 11 -1.303 -5.636 0.043 1.00 0.00 S ATOM 0 H CYS A 11 1.814 -3.985 0.706 1.00 0.00 H new ATOM 0 HA CYS A 11 1.148 -6.802 1.108 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.613 -4.891 -1.202 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.404 -6.627 -1.329 1.00 0.00 H new ATOM 160 N GLN A 12 3.873 -5.620 0.015 1.00 0.00 N ATOM 161 CA GLN A 12 5.244 -5.905 -0.386 1.00 0.00 C ATOM 162 C GLN A 12 5.938 -6.631 0.754 1.00 0.00 C ATOM 163 O GLN A 12 6.828 -7.456 0.551 1.00 0.00 O ATOM 164 CB GLN A 12 5.981 -4.579 -0.715 1.00 0.00 C ATOM 165 CG GLN A 12 7.449 -4.722 -1.154 1.00 0.00 C ATOM 166 CD GLN A 12 7.986 -3.353 -1.585 1.00 0.00 C ATOM 167 OE1 GLN A 12 7.997 -3.029 -2.777 1.00 0.00 O ATOM 168 NE2 GLN A 12 8.434 -2.541 -0.579 1.00 0.00 N ATOM 0 H GLN A 12 3.803 -4.749 0.541 1.00 0.00 H new ATOM 0 HA GLN A 12 5.255 -6.532 -1.278 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.433 -4.067 -1.506 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.945 -3.937 0.165 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.048 -5.119 -0.335 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.526 -5.431 -1.978 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.401 -2.862 0.389 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.801 -1.615 -0.797 1.00 0.00 H new ATOM 177 N ARG A 13 5.474 -6.323 1.995 1.00 0.00 N ATOM 178 CA ARG A 13 5.851 -6.865 3.285 1.00 0.00 C ATOM 179 C ARG A 13 5.126 -8.171 3.584 1.00 0.00 C ATOM 180 O ARG A 13 5.646 -9.026 4.300 1.00 0.00 O ATOM 181 CB ARG A 13 5.505 -5.808 4.369 1.00 0.00 C ATOM 182 CG ARG A 13 5.941 -6.113 5.815 1.00 0.00 C ATOM 183 CD ARG A 13 5.606 -4.972 6.790 1.00 0.00 C ATOM 184 NE ARG A 13 4.108 -4.817 6.848 1.00 0.00 N ATOM 185 CZ ARG A 13 3.480 -3.756 7.445 1.00 0.00 C ATOM 186 NH1 ARG A 13 4.198 -2.763 8.044 1.00 0.00 N ATOM 187 NH2 ARG A 13 2.118 -3.687 7.428 1.00 0.00 N ATOM 0 H ARG A 13 4.751 -5.612 2.103 1.00 0.00 H new ATOM 0 HA ARG A 13 6.919 -7.085 3.280 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.956 -4.861 4.073 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.425 -5.662 4.366 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.453 -7.028 6.152 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.015 -6.298 5.835 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.003 -5.192 7.781 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.070 -4.043 6.460 1.00 0.00 H new ATOM 0 HE ARG A 13 3.531 -5.541 6.420 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.217 -2.804 8.052 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.716 -1.979 8.484 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.576 -4.422 6.973 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.642 -2.901 7.870 1.00 0.00 H new ATOM 201 N LEU A 14 3.892 -8.339 3.024 1.00 0.00 N ATOM 202 CA LEU A 14 3.000 -9.466 3.248 1.00 0.00 C ATOM 203 C LEU A 14 3.058 -10.430 2.082 1.00 0.00 C ATOM 204 O LEU A 14 3.283 -11.623 2.282 1.00 0.00 O ATOM 205 CB LEU A 14 1.543 -8.986 3.499 1.00 0.00 C ATOM 206 CG LEU A 14 0.500 -10.060 3.906 1.00 0.00 C ATOM 207 CD1 LEU A 14 0.891 -10.834 5.180 1.00 0.00 C ATOM 208 CD2 LEU A 14 -0.891 -9.415 4.066 1.00 0.00 C ATOM 0 H LEU A 14 3.496 -7.653 2.382 1.00 0.00 H new ATOM 0 HA LEU A 14 3.335 -9.990 4.143 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.568 -8.227 4.281 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.188 -8.498 2.592 1.00 0.00 H new ATOM 0 HG LEU A 14 0.471 -10.794 3.100 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.120 -11.569 5.410 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.841 -11.343 5.019 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.988 -10.138 6.013 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.615 -10.178 4.352 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.849 -8.647 4.838 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.194 -8.963 3.121 1.00 0.00 H new ATOM 220 N HIS A 15 2.842 -9.931 0.829 1.00 0.00 N ATOM 221 CA HIS A 15 2.781 -10.726 -0.389 1.00 0.00 C ATOM 222 C HIS A 15 4.054 -10.526 -1.198 1.00 0.00 C ATOM 223 O HIS A 15 5.124 -10.938 -0.752 1.00 0.00 O ATOM 224 CB HIS A 15 1.492 -10.455 -1.213 1.00 0.00 C ATOM 225 CG HIS A 15 0.238 -10.550 -0.389 1.00 0.00 C ATOM 226 ND1 HIS A 15 -0.159 -11.674 0.305 1.00 0.00 N ATOM 227 CD2 HIS A 15 -0.732 -9.621 -0.172 1.00 0.00 C ATOM 228 CE1 HIS A 15 -1.339 -11.369 0.900 1.00 0.00 C ATOM 229 NE2 HIS A 15 -1.727 -10.135 0.639 1.00 0.00 N ATOM 0 H HIS A 15 2.704 -8.935 0.657 1.00 0.00 H new ATOM 0 HA HIS A 15 2.721 -11.778 -0.111 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.554 -9.462 -1.658 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.436 -11.169 -2.034 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.726 -8.620 -0.577 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.897 -12.057 1.517 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.572 -9.665 0.963 1.00 0.00 H new ATOM 237 N ASN A 16 3.975 -9.918 -2.417 1.00 0.00 N ATOM 238 CA ASN A 16 5.077 -9.897 -3.359 1.00 0.00 C ATOM 239 C ASN A 16 4.758 -8.859 -4.418 1.00 0.00 C ATOM 240 O ASN A 16 4.941 -9.104 -5.610 1.00 0.00 O ATOM 241 CB ASN A 16 5.256 -11.301 -4.038 1.00 0.00 C ATOM 242 CG ASN A 16 6.630 -11.478 -4.715 1.00 0.00 C ATOM 243 OD1 ASN A 16 7.671 -11.270 -4.081 1.00 0.00 O ATOM 244 ND2 ASN A 16 6.612 -11.879 -6.022 1.00 0.00 N ATOM 0 H ASN A 16 3.139 -9.438 -2.750 1.00 0.00 H new ATOM 0 HA ASN A 16 6.003 -9.654 -2.839 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.125 -12.080 -3.287 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.471 -11.440 -4.782 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.488 -12.021 -6.524 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.722 -12.036 -6.495 1.00 0.00 H new ATOM 251 N THR A 17 4.246 -7.666 -4.013 1.00 0.00 N ATOM 252 CA THR A 17 3.779 -6.625 -4.905 1.00 0.00 C ATOM 253 C THR A 17 4.620 -5.398 -4.604 1.00 0.00 C ATOM 254 O THR A 17 5.687 -5.508 -4.002 1.00 0.00 O ATOM 255 CB THR A 17 2.257 -6.445 -4.822 1.00 0.00 C ATOM 256 OG1 THR A 17 1.797 -6.085 -3.527 1.00 0.00 O ATOM 257 CG2 THR A 17 1.581 -7.772 -5.249 1.00 0.00 C ATOM 0 H THR A 17 4.154 -7.417 -3.028 1.00 0.00 H new ATOM 0 HA THR A 17 3.918 -6.876 -5.957 1.00 0.00 H new ATOM 0 HB THR A 17 1.993 -5.622 -5.486 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.229 -6.654 -2.856 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.498 -7.662 -5.196 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.871 -8.016 -6.271 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.898 -8.573 -4.581 1.00 0.00 H new ATOM 265 N SER A 18 4.169 -4.201 -5.053 1.00 0.00 N ATOM 266 CA SER A 18 4.935 -2.967 -5.020 1.00 0.00 C ATOM 267 C SER A 18 4.179 -1.925 -4.234 1.00 0.00 C ATOM 268 O SER A 18 4.109 -1.982 -3.008 1.00 0.00 O ATOM 269 CB SER A 18 5.289 -2.465 -6.448 1.00 0.00 C ATOM 270 OG SER A 18 6.149 -3.393 -7.097 1.00 0.00 O ATOM 0 H SER A 18 3.239 -4.082 -5.454 1.00 0.00 H new ATOM 0 HA SER A 18 5.885 -3.162 -4.522 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.378 -2.334 -7.031 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.773 -1.490 -6.389 1.00 0.00 H new ATOM 0 HG SER A 18 5.681 -3.796 -7.858 1.00 0.00 H new ATOM 276 N LYS A 19 3.622 -0.922 -4.962 1.00 0.00 N ATOM 277 CA LYS A 19 3.080 0.343 -4.493 1.00 0.00 C ATOM 278 C LYS A 19 1.637 0.249 -4.044 1.00 0.00 C ATOM 279 O LYS A 19 1.049 -0.828 -3.965 1.00 0.00 O ATOM 280 CB LYS A 19 3.213 1.428 -5.600 1.00 0.00 C ATOM 281 CG LYS A 19 4.667 1.695 -6.040 1.00 0.00 C ATOM 282 CD LYS A 19 5.544 2.273 -4.917 1.00 0.00 C ATOM 283 CE LYS A 19 6.977 2.622 -5.338 1.00 0.00 C ATOM 284 NZ LYS A 19 6.997 3.708 -6.345 1.00 0.00 N ATOM 0 H LYS A 19 3.543 -1.003 -5.976 1.00 0.00 H new ATOM 0 HA LYS A 19 3.667 0.622 -3.618 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.631 1.120 -6.469 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.776 2.359 -5.238 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.109 0.764 -6.395 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.664 2.387 -6.882 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.066 3.171 -4.527 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.585 1.553 -4.100 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.551 2.925 -4.462 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.463 1.736 -5.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.980 3.989 -6.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.559 3.372 -7.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.466 4.526 -5.984 1.00 0.00 H new ATOM 298 N GLY A 20 1.059 1.422 -3.706 1.00 0.00 N ATOM 299 CA GLY A 20 -0.268 1.535 -3.168 1.00 0.00 C ATOM 300 C GLY A 20 -0.538 2.976 -2.902 1.00 0.00 C ATOM 301 O GLY A 20 0.333 3.832 -3.050 1.00 0.00 O ATOM 0 H GLY A 20 1.530 2.320 -3.811 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.999 1.134 -3.870 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.357 0.955 -2.249 1.00 0.00 H new ATOM 305 N TRP A 21 -1.784 3.269 -2.464 1.00 0.00 N ATOM 306 CA TRP A 21 -2.200 4.547 -1.956 1.00 0.00 C ATOM 307 C TRP A 21 -3.227 4.242 -0.899 1.00 0.00 C ATOM 308 O TRP A 21 -3.717 3.122 -0.795 1.00 0.00 O ATOM 309 CB TRP A 21 -2.729 5.518 -3.050 1.00 0.00 C ATOM 310 CG TRP A 21 -3.781 4.969 -4.012 1.00 0.00 C ATOM 311 CD1 TRP A 21 -5.138 4.964 -3.854 1.00 0.00 C ATOM 312 CD2 TRP A 21 -3.515 4.302 -5.260 1.00 0.00 C ATOM 313 NE1 TRP A 21 -5.741 4.322 -4.909 1.00 0.00 N ATOM 314 CE2 TRP A 21 -4.764 3.900 -5.783 1.00 0.00 C ATOM 315 CE3 TRP A 21 -2.330 4.023 -5.934 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -4.845 3.197 -6.980 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -2.412 3.321 -7.145 1.00 0.00 C ATOM 318 CH2 TRP A 21 -3.652 2.910 -7.658 1.00 0.00 C ATOM 0 H TRP A 21 -2.536 2.580 -2.465 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.349 5.090 -1.544 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.148 6.393 -2.553 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.878 5.862 -3.638 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.663 5.403 -3.018 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.745 4.182 -5.025 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.376 4.338 -5.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.799 2.881 -7.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.508 3.093 -7.691 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.688 2.364 -8.589 1.00 0.00 H new ATOM 329 N CYS A 22 -3.564 5.262 -0.071 1.00 0.00 N ATOM 330 CA CYS A 22 -4.419 5.150 1.092 1.00 0.00 C ATOM 331 C CYS A 22 -5.771 5.743 0.764 1.00 0.00 C ATOM 332 O CYS A 22 -5.896 6.941 0.510 1.00 0.00 O ATOM 333 CB CYS A 22 -3.757 5.887 2.293 1.00 0.00 C ATOM 334 SG CYS A 22 -4.591 5.711 3.911 1.00 0.00 S ATOM 0 H CYS A 22 -3.224 6.213 -0.218 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.554 4.104 1.368 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.734 5.525 2.394 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.698 6.948 2.052 1.00 0.00 H new ATOM 339 N ASP A 23 -6.823 4.880 0.806 1.00 0.00 N ATOM 340 CA ASP A 23 -8.228 5.215 0.706 1.00 0.00 C ATOM 341 C ASP A 23 -8.801 5.042 2.105 1.00 0.00 C ATOM 342 O ASP A 23 -8.084 4.673 3.034 1.00 0.00 O ATOM 343 CB ASP A 23 -8.909 4.267 -0.329 1.00 0.00 C ATOM 344 CG ASP A 23 -8.618 4.693 -1.776 1.00 0.00 C ATOM 345 OD1 ASP A 23 -8.013 5.776 -1.991 1.00 0.00 O ATOM 346 OD2 ASP A 23 -9.024 3.930 -2.693 1.00 0.00 O ATOM 0 H ASP A 23 -6.679 3.876 0.918 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.396 6.234 0.358 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.557 3.247 -0.173 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.986 4.261 -0.162 1.00 0.00 H new ATOM 351 N HIS A 24 -10.126 5.315 2.295 1.00 0.00 N ATOM 352 CA HIS A 24 -10.835 5.272 3.571 1.00 0.00 C ATOM 353 C HIS A 24 -11.471 3.918 3.858 1.00 0.00 C ATOM 354 O HIS A 24 -12.380 3.802 4.678 1.00 0.00 O ATOM 355 CB HIS A 24 -11.907 6.389 3.644 1.00 0.00 C ATOM 356 CG HIS A 24 -11.314 7.750 3.383 1.00 0.00 C ATOM 357 ND1 HIS A 24 -10.398 8.359 4.213 1.00 0.00 N ATOM 358 CD2 HIS A 24 -11.485 8.600 2.333 1.00 0.00 C ATOM 359 CE1 HIS A 24 -10.066 9.539 3.631 1.00 0.00 C ATOM 360 NE2 HIS A 24 -10.699 9.729 2.489 1.00 0.00 N ATOM 0 H HIS A 24 -10.736 5.579 1.521 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.082 5.439 4.341 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.692 6.188 2.915 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.376 6.379 4.628 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.142 8.419 1.495 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.364 10.242 4.054 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.626 10.529 1.861 1.00 0.00 H new ATOM 368 N ARG A 25 -10.953 2.858 3.183 1.00 0.00 N ATOM 369 CA ARG A 25 -11.241 1.455 3.361 1.00 0.00 C ATOM 370 C ARG A 25 -10.034 0.776 3.980 1.00 0.00 C ATOM 371 O ARG A 25 -10.170 -0.245 4.652 1.00 0.00 O ATOM 372 CB ARG A 25 -11.593 0.783 2.005 1.00 0.00 C ATOM 373 CG ARG A 25 -10.646 1.136 0.837 1.00 0.00 C ATOM 374 CD ARG A 25 -10.881 0.313 -0.438 1.00 0.00 C ATOM 375 NE ARG A 25 -10.406 -1.094 -0.189 1.00 0.00 N ATOM 376 CZ ARG A 25 -10.191 -2.005 -1.189 1.00 0.00 C ATOM 377 NH1 ARG A 25 -10.427 -1.685 -2.493 1.00 0.00 N ATOM 378 NH2 ARG A 25 -9.731 -3.251 -0.872 1.00 0.00 N ATOM 0 H ARG A 25 -10.267 3.002 2.442 1.00 0.00 H new ATOM 0 HA ARG A 25 -12.103 1.352 4.020 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.590 -0.298 2.141 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.608 1.067 1.728 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.760 2.194 0.599 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.616 0.992 1.164 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.939 0.315 -0.701 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.342 0.752 -1.278 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.236 -1.384 0.774 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.769 -0.755 -2.736 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.262 -2.375 -3.225 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.551 -3.496 0.102 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.568 -3.937 -1.609 1.00 0.00 H new ATOM 392 N GLY A 26 -8.817 1.329 3.731 1.00 0.00 N ATOM 393 CA GLY A 26 -7.553 0.736 4.098 1.00 0.00 C ATOM 394 C GLY A 26 -6.603 1.110 3.012 1.00 0.00 C ATOM 395 O GLY A 26 -6.759 2.131 2.345 1.00 0.00 O ATOM 0 H GLY A 26 -8.712 2.225 3.255 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.211 1.109 5.063 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.639 -0.347 4.187 1.00 0.00 H new ATOM 399 N CYS A 27 -5.582 0.245 2.794 1.00 0.00 N ATOM 400 CA CYS A 27 -4.599 0.346 1.725 1.00 0.00 C ATOM 401 C CYS A 27 -5.088 -0.345 0.469 1.00 0.00 C ATOM 402 O CYS A 27 -5.719 -1.401 0.504 1.00 0.00 O ATOM 403 CB CYS A 27 -3.232 -0.300 2.104 1.00 0.00 C ATOM 404 SG CYS A 27 -2.191 0.752 3.154 1.00 0.00 S ATOM 0 H CYS A 27 -5.428 -0.568 3.390 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.461 1.414 1.557 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.417 -1.243 2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.687 -0.538 1.190 1.00 0.00 H new ATOM 409 N ILE A 28 -4.703 0.269 -0.681 1.00 0.00 N ATOM 410 CA ILE A 28 -4.751 -0.235 -2.041 1.00 0.00 C ATOM 411 C ILE A 28 -3.385 -0.848 -2.295 1.00 0.00 C ATOM 412 O ILE A 28 -2.375 -0.293 -1.869 1.00 0.00 O ATOM 413 CB ILE A 28 -5.061 0.883 -3.043 1.00 0.00 C ATOM 414 CG1 ILE A 28 -6.391 1.589 -2.665 1.00 0.00 C ATOM 415 CG2 ILE A 28 -5.081 0.351 -4.493 1.00 0.00 C ATOM 416 CD1 ILE A 28 -7.659 0.771 -2.912 1.00 0.00 C ATOM 0 H ILE A 28 -4.319 1.214 -0.655 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.547 -0.969 -2.168 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.263 1.623 -2.993 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.353 1.859 -1.610 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.463 2.519 -3.229 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -5.304 1.169 -5.178 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.107 -0.073 -4.739 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -5.846 -0.419 -4.587 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.531 1.353 -2.615 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.731 0.523 -3.971 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.620 -0.147 -2.326 1.00 0.00 H new ATOM 428 N CYS A 29 -3.332 -2.029 -2.964 1.00 0.00 N ATOM 429 CA CYS A 29 -2.127 -2.779 -3.223 1.00 0.00 C ATOM 430 C CYS A 29 -2.068 -3.028 -4.712 1.00 0.00 C ATOM 431 O CYS A 29 -2.895 -3.755 -5.261 1.00 0.00 O ATOM 432 CB CYS A 29 -2.145 -4.124 -2.455 1.00 0.00 C ATOM 433 SG CYS A 29 -1.923 -3.843 -0.673 1.00 0.00 S ATOM 0 H CYS A 29 -4.167 -2.479 -3.340 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.252 -2.223 -2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.089 -4.639 -2.633 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.353 -4.773 -2.828 1.00 0.00 H new ATOM 438 N GLU A 30 -1.053 -2.422 -5.391 1.00 0.00 N ATOM 439 CA GLU A 30 -0.752 -2.579 -6.803 1.00 0.00 C ATOM 440 C GLU A 30 0.572 -3.301 -6.906 1.00 0.00 C ATOM 441 O GLU A 30 1.444 -3.134 -6.056 1.00 0.00 O ATOM 442 CB GLU A 30 -0.638 -1.217 -7.543 1.00 0.00 C ATOM 443 CG GLU A 30 -1.895 -0.331 -7.436 1.00 0.00 C ATOM 444 CD GLU A 30 -3.103 -1.027 -8.062 1.00 0.00 C ATOM 445 OE1 GLU A 30 -3.053 -1.310 -9.290 1.00 0.00 O ATOM 446 OE2 GLU A 30 -4.093 -1.280 -7.325 1.00 0.00 O ATOM 0 H GLU A 30 -0.405 -1.786 -4.927 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.565 -3.134 -7.272 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.214 -0.669 -7.142 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.429 -1.405 -8.596 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.100 -0.108 -6.389 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.718 0.621 -7.936 1.00 0.00 H new ATOM 453 N SER A 31 0.734 -4.115 -7.975 1.00 0.00 N ATOM 454 CA SER A 31 1.923 -4.891 -8.275 1.00 0.00 C ATOM 455 C SER A 31 2.772 -4.113 -9.298 1.00 0.00 C ATOM 456 O SER A 31 4.025 -4.185 -9.196 1.00 0.00 O ATOM 457 CB SER A 31 1.561 -6.278 -8.863 1.00 0.00 C ATOM 458 OG SER A 31 2.705 -7.116 -8.983 1.00 0.00 O ATOM 459 OXT SER A 31 2.181 -3.475 -10.210 1.00 0.00 O ATOM 0 H SER A 31 -0.001 -4.243 -8.671 1.00 0.00 H new ATOM 0 HA SER A 31 2.477 -5.051 -7.350 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.822 -6.762 -8.225 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.101 -6.149 -9.843 1.00 0.00 H new ATOM 0 HG SER A 31 2.438 -7.982 -9.356 1.00 0.00 H new