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 Single : A 1 CYS N :NH3+ -105:sc= 0.0748 (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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0154 K(o=-0.015,f=-1.7) USER MOD Single : A 15 HIS : no HD1:sc= -0.019 X(o=-0.019,f=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 17 THR OG1 : rot 33:sc= 0.0036 USER MOD Single : A 18 SER OG : rot 65:sc= 0.256 USER MOD Single : A 19 LYS NZ :NH3+ -125:sc= 0.00853 (180deg=-0.0444) USER MOD Single : A 24 HIS : no HD1:sc= -0.0226 X(o=-0.023,f=-0.023) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.957 3.817 7.626 1.00 0.00 N ATOM 2 CA CYS A 1 -3.107 4.760 6.852 1.00 0.00 C ATOM 3 C CYS A 1 -3.576 6.183 7.006 1.00 0.00 C ATOM 4 O CYS A 1 -4.634 6.457 7.573 1.00 0.00 O ATOM 5 CB CYS A 1 -3.014 4.318 5.352 1.00 0.00 C ATOM 6 SG CYS A 1 -4.579 4.211 4.404 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.446 3.508 8.478 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.839 4.293 7.905 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.181 2.989 7.038 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.098 4.725 7.262 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.355 5.016 4.836 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.533 3.341 5.318 1.00 0.00 H new ATOM 13 N THR A 2 -2.775 7.133 6.459 1.00 0.00 N ATOM 14 CA THR A 2 -3.078 8.549 6.414 1.00 0.00 C ATOM 15 C THR A 2 -2.546 9.056 5.086 1.00 0.00 C ATOM 16 O THR A 2 -3.130 9.955 4.483 1.00 0.00 O ATOM 17 CB THR A 2 -2.563 9.315 7.649 1.00 0.00 C ATOM 18 OG1 THR A 2 -3.024 10.664 7.696 1.00 0.00 O ATOM 19 CG2 THR A 2 -1.025 9.268 7.802 1.00 0.00 C ATOM 0 H THR A 2 -1.878 6.907 6.030 1.00 0.00 H new ATOM 0 HA THR A 2 -4.152 8.725 6.466 1.00 0.00 H new ATOM 0 HB THR A 2 -2.991 8.783 8.499 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.670 11.103 8.498 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.731 9.826 8.691 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.701 8.232 7.900 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.558 9.712 6.923 1.00 0.00 H new ATOM 27 N THR A 3 -1.408 8.478 4.612 1.00 0.00 N ATOM 28 CA THR A 3 -0.720 8.833 3.384 1.00 0.00 C ATOM 29 C THR A 3 -0.457 7.535 2.645 1.00 0.00 C ATOM 30 O THR A 3 -0.700 6.446 3.163 1.00 0.00 O ATOM 31 CB THR A 3 0.569 9.643 3.615 1.00 0.00 C ATOM 32 OG1 THR A 3 1.381 9.097 4.651 1.00 0.00 O ATOM 33 CG2 THR A 3 0.199 11.096 3.986 1.00 0.00 C ATOM 0 H THR A 3 -0.942 7.721 5.113 1.00 0.00 H new ATOM 0 HA THR A 3 -1.345 9.502 2.792 1.00 0.00 H new ATOM 0 HB THR A 3 1.143 9.607 2.689 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.187 9.645 4.758 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.109 11.673 4.150 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.373 11.545 3.174 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.401 11.098 4.896 1.00 0.00 H new ATOM 41 N SER A 4 0.085 7.654 1.396 1.00 0.00 N ATOM 42 CA SER A 4 0.408 6.618 0.422 1.00 0.00 C ATOM 43 C SER A 4 1.614 5.770 0.827 1.00 0.00 C ATOM 44 O SER A 4 1.726 4.615 0.426 1.00 0.00 O ATOM 45 CB SER A 4 0.659 7.282 -0.971 1.00 0.00 C ATOM 46 OG SER A 4 0.750 6.360 -2.056 1.00 0.00 O ATOM 0 H SER A 4 0.322 8.577 1.031 1.00 0.00 H new ATOM 0 HA SER A 4 -0.443 5.939 0.373 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.148 7.986 -1.175 1.00 0.00 H new ATOM 0 HB3 SER A 4 1.582 7.860 -0.923 1.00 0.00 H new ATOM 0 HG SER A 4 0.906 6.851 -2.890 1.00 0.00 H new ATOM 52 N LYS A 5 2.525 6.349 1.663 1.00 0.00 N ATOM 53 CA LYS A 5 3.759 5.770 2.175 1.00 0.00 C ATOM 54 C LYS A 5 3.562 4.950 3.442 1.00 0.00 C ATOM 55 O LYS A 5 4.520 4.418 4.002 1.00 0.00 O ATOM 56 CB LYS A 5 4.844 6.854 2.394 1.00 0.00 C ATOM 57 CG LYS A 5 4.406 7.980 3.340 1.00 0.00 C ATOM 58 CD LYS A 5 5.457 9.085 3.507 1.00 0.00 C ATOM 59 CE LYS A 5 4.983 10.207 4.440 1.00 0.00 C ATOM 60 NZ LYS A 5 6.018 11.257 4.580 1.00 0.00 N ATOM 0 H LYS A 5 2.387 7.299 2.008 1.00 0.00 H new ATOM 0 HA LYS A 5 4.101 5.079 1.405 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.741 6.382 2.795 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.114 7.285 1.430 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.483 8.422 2.963 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.180 7.554 4.318 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.376 8.652 3.902 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.697 9.505 2.530 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.065 10.646 4.049 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.745 9.793 5.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.672 12.003 5.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.885 10.840 4.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.226 11.666 3.647 1.00 0.00 H new ATOM 74 N GLU A 6 2.283 4.811 3.893 1.00 0.00 N ATOM 75 CA GLU A 6 1.822 3.958 4.975 1.00 0.00 C ATOM 76 C GLU A 6 1.131 2.739 4.385 1.00 0.00 C ATOM 77 O GLU A 6 0.604 1.899 5.112 1.00 0.00 O ATOM 78 CB GLU A 6 0.839 4.700 5.923 1.00 0.00 C ATOM 79 CG GLU A 6 1.407 6.000 6.529 1.00 0.00 C ATOM 80 CD GLU A 6 2.657 5.714 7.358 1.00 0.00 C ATOM 81 OE1 GLU A 6 2.544 4.964 8.364 1.00 0.00 O ATOM 82 OE2 GLU A 6 3.743 6.244 6.997 1.00 0.00 O ATOM 0 H GLU A 6 1.516 5.333 3.470 1.00 0.00 H new ATOM 0 HA GLU A 6 2.690 3.662 5.564 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.071 4.936 5.372 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.556 4.028 6.733 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.648 6.703 5.731 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.651 6.475 7.155 1.00 0.00 H new ATOM 89 N CYS A 7 1.137 2.635 3.026 1.00 0.00 N ATOM 90 CA CYS A 7 0.605 1.544 2.237 1.00 0.00 C ATOM 91 C CYS A 7 1.705 1.031 1.336 1.00 0.00 C ATOM 92 O CYS A 7 1.438 0.352 0.348 1.00 0.00 O ATOM 93 CB CYS A 7 -0.613 1.981 1.377 1.00 0.00 C ATOM 94 SG CYS A 7 -2.015 2.530 2.392 1.00 0.00 S ATOM 0 H CYS A 7 1.542 3.366 2.441 1.00 0.00 H new ATOM 0 HA CYS A 7 0.256 0.765 2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.312 2.789 0.710 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.927 1.148 0.748 1.00 0.00 H new ATOM 99 N TRP A 8 2.991 1.321 1.681 1.00 0.00 N ATOM 100 CA TRP A 8 4.170 0.739 1.063 1.00 0.00 C ATOM 101 C TRP A 8 4.771 -0.166 2.108 1.00 0.00 C ATOM 102 O TRP A 8 4.946 0.248 3.254 1.00 0.00 O ATOM 103 CB TRP A 8 5.226 1.755 0.584 1.00 0.00 C ATOM 104 CG TRP A 8 4.737 2.772 -0.435 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.655 2.793 -1.271 1.00 0.00 C ATOM 106 CD2 TRP A 8 5.418 4.015 -0.626 1.00 0.00 C ATOM 107 NE1 TRP A 8 3.576 4.009 -1.919 1.00 0.00 N ATOM 108 CE2 TRP A 8 4.663 4.770 -1.546 1.00 0.00 C ATOM 109 CE3 TRP A 8 6.579 4.511 -0.058 1.00 0.00 C ATOM 110 CZ2 TRP A 8 5.064 6.051 -1.911 1.00 0.00 C ATOM 111 CZ3 TRP A 8 6.991 5.799 -0.426 1.00 0.00 C ATOM 112 CH2 TRP A 8 6.241 6.560 -1.340 1.00 0.00 C ATOM 0 H TRP A 8 3.219 1.987 2.419 1.00 0.00 H new ATOM 0 HA TRP A 8 3.864 0.222 0.154 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.610 2.291 1.452 1.00 0.00 H new ATOM 0 HB3 TRP A 8 6.063 1.207 0.152 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.962 1.976 -1.405 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.839 4.296 -2.564 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.149 3.924 0.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.487 6.636 -2.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.895 6.212 -0.003 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.576 7.552 -1.607 1.00 0.00 H new ATOM 123 N SER A 9 5.057 -1.442 1.715 1.00 0.00 N ATOM 124 CA SER A 9 5.514 -2.554 2.541 1.00 0.00 C ATOM 125 C SER A 9 4.350 -3.176 3.316 1.00 0.00 C ATOM 126 O SER A 9 4.423 -3.352 4.531 1.00 0.00 O ATOM 127 CB SER A 9 6.759 -2.220 3.430 1.00 0.00 C ATOM 128 OG SER A 9 7.469 -3.379 3.857 1.00 0.00 O ATOM 0 H SER A 9 4.961 -1.719 0.738 1.00 0.00 H new ATOM 0 HA SER A 9 5.888 -3.318 1.859 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.435 -1.573 2.870 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.433 -1.658 4.305 1.00 0.00 H new ATOM 0 HG SER A 9 8.235 -3.110 4.406 1.00 0.00 H new ATOM 134 N VAL A 10 3.237 -3.496 2.595 1.00 0.00 N ATOM 135 CA VAL A 10 1.976 -3.967 3.147 1.00 0.00 C ATOM 136 C VAL A 10 1.669 -5.301 2.516 1.00 0.00 C ATOM 137 O VAL A 10 1.482 -6.304 3.199 1.00 0.00 O ATOM 138 CB VAL A 10 0.852 -2.923 2.993 1.00 0.00 C ATOM 139 CG1 VAL A 10 0.509 -2.517 1.538 1.00 0.00 C ATOM 140 CG2 VAL A 10 -0.398 -3.326 3.806 1.00 0.00 C ATOM 0 H VAL A 10 3.215 -3.423 1.578 1.00 0.00 H new ATOM 0 HA VAL A 10 2.055 -4.106 4.225 1.00 0.00 H new ATOM 0 HB VAL A 10 1.261 -2.006 3.418 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.293 -1.779 1.546 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.391 -2.089 1.062 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.187 -3.397 0.981 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.174 -2.571 3.678 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.767 -4.289 3.453 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.136 -3.403 4.861 1.00 0.00 H new ATOM 150 N CYS A 11 1.637 -5.305 1.165 1.00 0.00 N ATOM 151 CA CYS A 11 1.457 -6.441 0.279 1.00 0.00 C ATOM 152 C CYS A 11 2.726 -6.615 -0.532 1.00 0.00 C ATOM 153 O CYS A 11 2.824 -7.503 -1.373 1.00 0.00 O ATOM 154 CB CYS A 11 0.269 -6.223 -0.694 1.00 0.00 C ATOM 155 SG CYS A 11 -1.349 -6.190 0.137 1.00 0.00 S ATOM 0 H CYS A 11 1.746 -4.438 0.640 1.00 0.00 H new ATOM 0 HA CYS A 11 1.244 -7.324 0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.414 -5.284 -1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.270 -7.017 -1.440 1.00 0.00 H new ATOM 160 N GLN A 12 3.730 -5.730 -0.292 1.00 0.00 N ATOM 161 CA GLN A 12 5.035 -5.674 -0.922 1.00 0.00 C ATOM 162 C GLN A 12 6.058 -6.348 -0.022 1.00 0.00 C ATOM 163 O GLN A 12 7.128 -6.780 -0.442 1.00 0.00 O ATOM 164 CB GLN A 12 5.389 -4.188 -1.179 1.00 0.00 C ATOM 165 CG GLN A 12 6.575 -3.996 -2.120 1.00 0.00 C ATOM 166 CD GLN A 12 7.053 -2.540 -2.116 1.00 0.00 C ATOM 167 OE1 GLN A 12 6.516 -1.684 -1.402 1.00 0.00 O ATOM 168 NE2 GLN A 12 8.099 -2.265 -2.954 1.00 0.00 N ATOM 0 H GLN A 12 3.619 -4.991 0.402 1.00 0.00 H new ATOM 0 HA GLN A 12 5.033 -6.203 -1.875 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.518 -3.683 -1.598 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.610 -3.706 -0.227 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.392 -4.651 -1.818 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.291 -4.286 -3.132 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.506 -3.008 -3.522 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.472 -1.317 -3.011 1.00 0.00 H new ATOM 177 N ARG A 13 5.674 -6.470 1.266 1.00 0.00 N ATOM 178 CA ARG A 13 6.253 -7.259 2.340 1.00 0.00 C ATOM 179 C ARG A 13 5.835 -8.724 2.270 1.00 0.00 C ATOM 180 O ARG A 13 6.637 -9.614 2.549 1.00 0.00 O ATOM 181 CB ARG A 13 5.812 -6.666 3.706 1.00 0.00 C ATOM 182 CG ARG A 13 6.432 -7.299 4.964 1.00 0.00 C ATOM 183 CD ARG A 13 6.025 -6.549 6.242 1.00 0.00 C ATOM 184 NE ARG A 13 6.651 -7.213 7.442 1.00 0.00 N ATOM 185 CZ ARG A 13 6.088 -8.264 8.117 1.00 0.00 C ATOM 186 NH1 ARG A 13 4.886 -8.786 7.738 1.00 0.00 N ATOM 187 NH2 ARG A 13 6.744 -8.798 9.189 1.00 0.00 N ATOM 0 H ARG A 13 4.859 -5.955 1.601 1.00 0.00 H new ATOM 0 HA ARG A 13 7.337 -7.218 2.233 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.049 -5.602 3.708 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.728 -6.751 3.781 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.119 -8.340 5.039 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.518 -7.299 4.873 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.345 -5.509 6.182 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.940 -6.544 6.342 1.00 0.00 H new ATOM 0 HE ARG A 13 7.549 -6.858 7.772 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.389 -8.394 6.938 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.484 -9.569 8.254 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.643 -8.414 9.479 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.335 -9.581 9.699 1.00 0.00 H new ATOM 201 N LEU A 14 4.544 -8.991 1.912 1.00 0.00 N ATOM 202 CA LEU A 14 3.897 -10.295 1.970 1.00 0.00 C ATOM 203 C LEU A 14 3.954 -11.021 0.642 1.00 0.00 C ATOM 204 O LEU A 14 4.399 -12.167 0.580 1.00 0.00 O ATOM 205 CB LEU A 14 2.412 -10.192 2.426 1.00 0.00 C ATOM 206 CG LEU A 14 2.219 -9.556 3.827 1.00 0.00 C ATOM 207 CD1 LEU A 14 0.719 -9.388 4.139 1.00 0.00 C ATOM 208 CD2 LEU A 14 2.928 -10.336 4.953 1.00 0.00 C ATOM 0 H LEU A 14 3.921 -8.262 1.565 1.00 0.00 H new ATOM 0 HA LEU A 14 4.457 -10.867 2.710 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.859 -9.604 1.693 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.975 -11.190 2.429 1.00 0.00 H new ATOM 0 HG LEU A 14 2.692 -8.575 3.792 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.601 -8.940 5.126 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.262 -8.741 3.390 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.232 -10.363 4.122 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.753 -9.838 5.907 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.534 -11.351 4.996 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.999 -10.371 4.753 1.00 0.00 H new ATOM 220 N HIS A 15 3.481 -10.362 -0.454 1.00 0.00 N ATOM 221 CA HIS A 15 3.354 -10.923 -1.795 1.00 0.00 C ATOM 222 C HIS A 15 4.513 -10.502 -2.681 1.00 0.00 C ATOM 223 O HIS A 15 4.618 -10.950 -3.823 1.00 0.00 O ATOM 224 CB HIS A 15 1.998 -10.557 -2.456 1.00 0.00 C ATOM 225 CG HIS A 15 0.825 -10.892 -1.572 1.00 0.00 C ATOM 226 ND1 HIS A 15 0.597 -12.138 -1.027 1.00 0.00 N ATOM 227 CD2 HIS A 15 -0.186 -10.101 -1.118 1.00 0.00 C ATOM 228 CE1 HIS A 15 -0.527 -12.035 -0.273 1.00 0.00 C ATOM 229 NE2 HIS A 15 -1.036 -10.819 -0.298 1.00 0.00 N ATOM 0 H HIS A 15 3.171 -9.391 -0.406 1.00 0.00 H new ATOM 0 HA HIS A 15 3.382 -12.007 -1.686 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.984 -9.492 -2.687 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.902 -11.090 -3.402 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.307 -9.057 -1.365 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.955 -12.855 0.284 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.871 -10.483 0.181 1.00 0.00 H new ATOM 237 N ASN A 16 5.419 -9.644 -2.127 1.00 0.00 N ATOM 238 CA ASN A 16 6.768 -9.323 -2.582 1.00 0.00 C ATOM 239 C ASN A 16 6.863 -8.141 -3.521 1.00 0.00 C ATOM 240 O ASN A 16 7.889 -7.461 -3.540 1.00 0.00 O ATOM 241 CB ASN A 16 7.648 -10.511 -3.087 1.00 0.00 C ATOM 242 CG ASN A 16 7.746 -11.589 -1.993 1.00 0.00 C ATOM 243 OD1 ASN A 16 8.174 -11.303 -0.868 1.00 0.00 O ATOM 244 ND2 ASN A 16 7.339 -12.847 -2.342 1.00 0.00 N ATOM 0 H ASN A 16 5.185 -9.126 -1.280 1.00 0.00 H new ATOM 0 HA ASN A 16 7.215 -9.025 -1.634 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.215 -10.937 -3.992 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.644 -10.153 -3.348 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.380 -13.604 -1.660 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.994 -13.028 -3.285 1.00 0.00 H new ATOM 251 N THR A 17 5.797 -7.851 -4.313 1.00 0.00 N ATOM 252 CA THR A 17 5.704 -6.682 -5.164 1.00 0.00 C ATOM 253 C THR A 17 4.356 -6.067 -4.878 1.00 0.00 C ATOM 254 O THR A 17 3.327 -6.737 -4.952 1.00 0.00 O ATOM 255 CB THR A 17 5.898 -6.945 -6.664 1.00 0.00 C ATOM 256 OG1 THR A 17 5.121 -8.043 -7.146 1.00 0.00 O ATOM 257 CG2 THR A 17 7.390 -7.223 -6.950 1.00 0.00 C ATOM 0 H THR A 17 4.972 -8.449 -4.363 1.00 0.00 H new ATOM 0 HA THR A 17 6.530 -6.011 -4.929 1.00 0.00 H new ATOM 0 HB THR A 17 5.558 -6.051 -7.187 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.275 -8.086 -6.653 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.528 -7.410 -8.015 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.984 -6.359 -6.653 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.712 -8.097 -6.384 1.00 0.00 H new ATOM 265 N SER A 18 4.366 -4.745 -4.572 1.00 0.00 N ATOM 266 CA SER A 18 3.195 -3.928 -4.407 1.00 0.00 C ATOM 267 C SER A 18 3.534 -2.462 -4.474 1.00 0.00 C ATOM 268 O SER A 18 4.533 -1.993 -3.933 1.00 0.00 O ATOM 269 CB SER A 18 2.257 -4.261 -3.202 1.00 0.00 C ATOM 270 OG SER A 18 0.952 -3.706 -3.320 1.00 0.00 O ATOM 0 H SER A 18 5.233 -4.226 -4.434 1.00 0.00 H new ATOM 0 HA SER A 18 2.579 -4.197 -5.265 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.174 -5.344 -3.106 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.716 -3.894 -2.284 1.00 0.00 H new ATOM 0 HG SER A 18 0.491 -4.114 -4.082 1.00 0.00 H new ATOM 276 N LYS A 19 2.607 -1.710 -5.126 1.00 0.00 N ATOM 277 CA LYS A 19 2.466 -0.273 -5.077 1.00 0.00 C ATOM 278 C LYS A 19 1.103 -0.061 -4.467 1.00 0.00 C ATOM 279 O LYS A 19 0.102 -0.560 -4.978 1.00 0.00 O ATOM 280 CB LYS A 19 2.532 0.393 -6.478 1.00 0.00 C ATOM 281 CG LYS A 19 2.404 1.928 -6.446 1.00 0.00 C ATOM 282 CD LYS A 19 2.581 2.589 -7.820 1.00 0.00 C ATOM 283 CE LYS A 19 2.473 4.120 -7.773 1.00 0.00 C ATOM 284 NZ LYS A 19 1.117 4.558 -7.366 1.00 0.00 N ATOM 0 H LYS A 19 1.907 -2.140 -5.730 1.00 0.00 H new ATOM 0 HA LYS A 19 3.280 0.180 -4.510 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.477 0.127 -6.952 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.737 -0.015 -7.101 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.425 2.194 -6.048 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.148 2.332 -5.759 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.554 2.312 -8.227 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.827 2.199 -8.504 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.209 4.516 -7.074 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.710 4.533 -8.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.731 5.205 -8.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.496 3.728 -7.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.171 5.048 -6.450 1.00 0.00 H new ATOM 298 N GLY A 20 1.049 0.688 -3.340 1.00 0.00 N ATOM 299 CA GLY A 20 -0.161 0.917 -2.586 1.00 0.00 C ATOM 300 C GLY A 20 -0.321 2.377 -2.346 1.00 0.00 C ATOM 301 O GLY A 20 0.646 3.134 -2.317 1.00 0.00 O ATOM 0 H GLY A 20 1.868 1.147 -2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.022 0.530 -3.131 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.118 0.383 -1.637 1.00 0.00 H new ATOM 305 N TRP A 21 -1.589 2.802 -2.147 1.00 0.00 N ATOM 306 CA TRP A 21 -1.957 4.139 -1.778 1.00 0.00 C ATOM 307 C TRP A 21 -3.111 3.994 -0.825 1.00 0.00 C ATOM 308 O TRP A 21 -3.664 2.911 -0.650 1.00 0.00 O ATOM 309 CB TRP A 21 -2.292 5.041 -3.002 1.00 0.00 C ATOM 310 CG TRP A 21 -3.306 4.496 -3.999 1.00 0.00 C ATOM 311 CD1 TRP A 21 -4.665 4.632 -3.968 1.00 0.00 C ATOM 312 CD2 TRP A 21 -3.005 3.691 -5.153 1.00 0.00 C ATOM 313 NE1 TRP A 21 -5.240 3.948 -5.011 1.00 0.00 N ATOM 314 CE2 TRP A 21 -4.239 3.365 -5.757 1.00 0.00 C ATOM 315 CE3 TRP A 21 -1.801 3.239 -5.687 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -4.290 2.579 -6.902 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -1.851 2.460 -6.852 1.00 0.00 C ATOM 318 CH2 TRP A 21 -3.078 2.140 -7.453 1.00 0.00 C ATOM 0 H TRP A 21 -2.393 2.183 -2.249 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.121 4.656 -1.307 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -2.662 5.996 -2.629 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.365 5.245 -3.538 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.211 5.198 -3.227 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.240 3.883 -5.201 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -0.858 3.481 -5.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.235 2.314 -7.354 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -0.933 2.101 -7.293 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.089 1.546 -8.355 1.00 0.00 H new ATOM 329 N CYS A 22 -3.486 5.118 -0.173 1.00 0.00 N ATOM 330 CA CYS A 22 -4.465 5.199 0.887 1.00 0.00 C ATOM 331 C CYS A 22 -5.690 5.884 0.319 1.00 0.00 C ATOM 332 O CYS A 22 -5.592 6.990 -0.211 1.00 0.00 O ATOM 333 CB CYS A 22 -3.845 6.015 2.058 1.00 0.00 C ATOM 334 SG CYS A 22 -4.820 6.061 3.602 1.00 0.00 S ATOM 0 H CYS A 22 -3.082 6.027 -0.398 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.749 4.218 1.267 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.862 5.601 2.284 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.689 7.039 1.719 1.00 0.00 H new ATOM 339 N ASP A 23 -6.883 5.228 0.429 1.00 0.00 N ATOM 340 CA ASP A 23 -8.164 5.720 -0.042 1.00 0.00 C ATOM 341 C ASP A 23 -8.922 6.322 1.127 1.00 0.00 C ATOM 342 O ASP A 23 -8.826 7.526 1.364 1.00 0.00 O ATOM 343 CB ASP A 23 -8.982 4.592 -0.748 1.00 0.00 C ATOM 344 CG ASP A 23 -8.615 4.449 -2.233 1.00 0.00 C ATOM 345 OD1 ASP A 23 -7.675 5.136 -2.707 1.00 0.00 O ATOM 346 OD2 ASP A 23 -9.302 3.644 -2.918 1.00 0.00 O ATOM 0 H ASP A 23 -6.955 4.310 0.868 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.001 6.495 -0.791 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.805 3.645 -0.239 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.047 4.808 -0.658 1.00 0.00 H new ATOM 351 N HIS A 24 -9.714 5.503 1.867 1.00 0.00 N ATOM 352 CA HIS A 24 -10.616 5.972 2.901 1.00 0.00 C ATOM 353 C HIS A 24 -10.667 4.917 3.969 1.00 0.00 C ATOM 354 O HIS A 24 -10.523 5.209 5.155 1.00 0.00 O ATOM 355 CB HIS A 24 -12.057 6.245 2.377 1.00 0.00 C ATOM 356 CG HIS A 24 -12.106 7.336 1.341 1.00 0.00 C ATOM 357 ND1 HIS A 24 -11.917 8.673 1.622 1.00 0.00 N ATOM 358 CD2 HIS A 24 -12.277 7.263 -0.008 1.00 0.00 C ATOM 359 CE1 HIS A 24 -11.986 9.334 0.439 1.00 0.00 C ATOM 360 NE2 HIS A 24 -12.202 8.522 -0.577 1.00 0.00 N ATOM 0 H HIS A 24 -9.729 4.490 1.745 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.239 6.922 3.279 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.463 5.328 1.951 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.698 6.518 3.216 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.448 6.349 -0.558 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.876 10.404 0.341 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.293 8.767 -1.563 1.00 0.00 H new ATOM 368 N ARG A 25 -10.903 3.644 3.545 1.00 0.00 N ATOM 369 CA ARG A 25 -11.148 2.476 4.365 1.00 0.00 C ATOM 370 C ARG A 25 -9.869 1.779 4.789 1.00 0.00 C ATOM 371 O ARG A 25 -9.834 1.114 5.823 1.00 0.00 O ATOM 372 CB ARG A 25 -12.054 1.459 3.618 1.00 0.00 C ATOM 373 CG ARG A 25 -13.380 2.060 3.106 1.00 0.00 C ATOM 374 CD ARG A 25 -14.325 2.608 4.193 1.00 0.00 C ATOM 375 NE ARG A 25 -14.667 1.523 5.184 1.00 0.00 N ATOM 376 CZ ARG A 25 -15.701 0.637 5.030 1.00 0.00 C ATOM 377 NH1 ARG A 25 -16.520 0.688 3.940 1.00 0.00 N ATOM 378 NH2 ARG A 25 -15.912 -0.314 5.986 1.00 0.00 N ATOM 0 H ARG A 25 -10.923 3.417 2.551 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.650 2.836 5.263 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.502 1.049 2.772 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.278 0.627 4.286 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -13.148 2.867 2.411 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -13.911 1.294 2.540 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.852 3.444 4.708 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -15.236 2.991 3.733 1.00 0.00 H new ATOM 0 HE ARG A 25 -14.092 1.444 6.022 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -16.368 1.395 3.221 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -17.284 0.019 3.844 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -15.303 -0.359 6.803 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.678 -0.979 5.883 1.00 0.00 H new ATOM 392 N GLY A 26 -8.792 1.915 3.976 1.00 0.00 N ATOM 393 CA GLY A 26 -7.536 1.262 4.244 1.00 0.00 C ATOM 394 C GLY A 26 -6.660 1.476 3.059 1.00 0.00 C ATOM 395 O GLY A 26 -6.807 2.445 2.314 1.00 0.00 O ATOM 0 H GLY A 26 -8.794 2.482 3.128 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.074 1.673 5.142 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.687 0.197 4.422 1.00 0.00 H new ATOM 399 N CYS A 27 -5.702 0.531 2.875 1.00 0.00 N ATOM 400 CA CYS A 27 -4.710 0.497 1.818 1.00 0.00 C ATOM 401 C CYS A 27 -5.214 -0.279 0.620 1.00 0.00 C ATOM 402 O CYS A 27 -6.143 -1.082 0.701 1.00 0.00 O ATOM 403 CB CYS A 27 -3.379 -0.149 2.299 1.00 0.00 C ATOM 404 SG CYS A 27 -2.494 0.893 3.493 1.00 0.00 S ATOM 0 H CYS A 27 -5.613 -0.264 3.507 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.525 1.533 1.535 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.592 -1.117 2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.737 -0.335 1.438 1.00 0.00 H new ATOM 409 N ILE A 28 -4.547 -0.014 -0.533 1.00 0.00 N ATOM 410 CA ILE A 28 -4.761 -0.567 -1.849 1.00 0.00 C ATOM 411 C ILE A 28 -3.504 -1.375 -2.096 1.00 0.00 C ATOM 412 O ILE A 28 -2.422 -0.966 -1.685 1.00 0.00 O ATOM 413 CB ILE A 28 -4.962 0.552 -2.885 1.00 0.00 C ATOM 414 CG1 ILE A 28 -6.210 1.412 -2.532 1.00 0.00 C ATOM 415 CG2 ILE A 28 -5.042 -0.012 -4.321 1.00 0.00 C ATOM 416 CD1 ILE A 28 -7.552 0.740 -2.827 1.00 0.00 C ATOM 0 H ILE A 28 -3.779 0.658 -0.539 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.660 -1.179 -1.929 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.089 1.204 -2.850 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.171 1.667 -1.473 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.158 2.349 -3.087 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -5.184 0.807 -5.026 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.117 -0.538 -4.557 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -5.881 -0.704 -4.394 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.364 1.412 -2.550 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.618 0.510 -3.891 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.632 -0.182 -2.251 1.00 0.00 H new ATOM 428 N CYS A 29 -3.621 -2.562 -2.749 1.00 0.00 N ATOM 429 CA CYS A 29 -2.514 -3.429 -3.070 1.00 0.00 C ATOM 430 C CYS A 29 -2.611 -3.754 -4.541 1.00 0.00 C ATOM 431 O CYS A 29 -3.588 -4.350 -4.994 1.00 0.00 O ATOM 432 CB CYS A 29 -2.545 -4.735 -2.233 1.00 0.00 C ATOM 433 SG CYS A 29 -2.134 -4.425 -0.487 1.00 0.00 S ATOM 0 H CYS A 29 -4.520 -2.928 -3.063 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.575 -2.927 -2.836 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.535 -5.186 -2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.839 -5.452 -2.651 1.00 0.00 H new ATOM 438 N GLU A 30 -1.554 -3.371 -5.310 1.00 0.00 N ATOM 439 CA GLU A 30 -1.365 -3.656 -6.721 1.00 0.00 C ATOM 440 C GLU A 30 -0.104 -4.488 -6.835 1.00 0.00 C ATOM 441 O GLU A 30 0.292 -5.173 -5.894 1.00 0.00 O ATOM 442 CB GLU A 30 -1.242 -2.357 -7.575 1.00 0.00 C ATOM 443 CG GLU A 30 -2.430 -1.384 -7.435 1.00 0.00 C ATOM 444 CD GLU A 30 -3.734 -2.037 -7.894 1.00 0.00 C ATOM 445 OE1 GLU A 30 -3.803 -2.451 -9.081 1.00 0.00 O ATOM 446 OE2 GLU A 30 -4.680 -2.120 -7.066 1.00 0.00 O ATOM 0 H GLU A 30 -0.783 -2.828 -4.922 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.233 -4.189 -7.109 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.327 -1.836 -7.292 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.139 -2.635 -8.624 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.524 -1.068 -6.396 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.241 -0.487 -8.025 1.00 0.00 H new ATOM 453 N SER A 31 0.550 -4.427 -8.017 1.00 0.00 N ATOM 454 CA SER A 31 1.859 -4.987 -8.292 1.00 0.00 C ATOM 455 C SER A 31 2.871 -3.828 -8.317 1.00 0.00 C ATOM 456 O SER A 31 4.027 -4.048 -7.867 1.00 0.00 O ATOM 457 CB SER A 31 1.928 -5.702 -9.659 1.00 0.00 C ATOM 458 OG SER A 31 1.043 -6.815 -9.687 1.00 0.00 O ATOM 459 OXT SER A 31 2.514 -2.726 -8.812 1.00 0.00 O ATOM 0 H SER A 31 0.147 -3.962 -8.830 1.00 0.00 H new ATOM 0 HA SER A 31 2.077 -5.723 -7.518 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.668 -5.004 -10.454 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.948 -6.036 -9.849 1.00 0.00 H new ATOM 0 HG SER A 31 1.098 -7.255 -10.561 1.00 0.00 H new