USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.274 (180deg=-0.274) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.0539 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 63:sc= 0.245 USER MOD Single : A 25 LYS NZ :NH3+ 142:sc= -0.529! (180deg=-2.38!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.781 K(o=-0.78,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.516 8.173 -0.222 1.00 0.00 N ATOM 2 CA GLY A 1 5.127 9.121 -1.241 1.00 0.00 C ATOM 3 C GLY A 1 4.916 8.480 -2.601 1.00 0.00 C ATOM 4 O GLY A 1 4.052 8.914 -3.360 1.00 0.00 O ATOM 0 H2 GLY A 1 5.645 8.669 0.683 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.207 9.619 -0.934 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.894 9.891 -1.324 1.00 0.00 H new ATOM 8 N THR A 2 5.703 7.460 -2.927 1.00 0.00 N ATOM 9 CA THR A 2 5.573 6.801 -4.224 1.00 0.00 C ATOM 10 C THR A 2 4.728 5.531 -4.121 1.00 0.00 C ATOM 11 O THR A 2 5.147 4.564 -3.503 1.00 0.00 O ATOM 12 CB THR A 2 6.960 6.449 -4.795 1.00 0.00 C ATOM 13 OG1 THR A 2 7.806 7.605 -4.743 1.00 0.00 O ATOM 14 CG2 THR A 2 6.853 5.960 -6.233 1.00 0.00 C ATOM 0 H THR A 2 6.428 7.075 -2.322 1.00 0.00 H new ATOM 0 HA THR A 2 5.072 7.499 -4.895 1.00 0.00 H new ATOM 0 HB THR A 2 7.387 5.648 -4.192 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.689 7.381 -5.105 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.847 5.719 -6.610 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.225 5.070 -6.269 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.410 6.741 -6.851 1.00 0.00 H new ATOM 22 N PRO A 3 3.528 5.518 -4.730 1.00 0.00 N ATOM 23 CA PRO A 3 2.630 4.354 -4.698 1.00 0.00 C ATOM 24 C PRO A 3 3.337 3.060 -5.094 1.00 0.00 C ATOM 25 O PRO A 3 4.045 3.013 -6.098 1.00 0.00 O ATOM 26 CB PRO A 3 1.552 4.709 -5.720 1.00 0.00 C ATOM 27 CG PRO A 3 1.534 6.197 -5.746 1.00 0.00 C ATOM 28 CD PRO A 3 2.952 6.636 -5.501 1.00 0.00 C ATOM 0 HA PRO A 3 2.242 4.168 -3.696 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.786 4.298 -6.702 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.582 4.306 -5.429 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.172 6.566 -6.706 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.866 6.592 -4.981 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.489 6.799 -6.435 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.992 7.572 -4.943 1.00 0.00 H new ATOM 36 N CYS A 4 3.147 2.017 -4.294 1.00 0.00 N ATOM 37 CA CYS A 4 3.780 0.727 -4.551 1.00 0.00 C ATOM 38 C CYS A 4 2.960 -0.113 -5.523 1.00 0.00 C ATOM 39 O CYS A 4 3.138 -1.327 -5.606 1.00 0.00 O ATOM 40 CB CYS A 4 3.960 -0.032 -3.235 1.00 0.00 C ATOM 41 SG CYS A 4 4.787 0.940 -1.934 1.00 0.00 S ATOM 0 H CYS A 4 2.559 2.039 -3.461 1.00 0.00 H new ATOM 0 HA CYS A 4 4.753 0.913 -5.005 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.982 -0.349 -2.873 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.539 -0.936 -3.424 1.00 0.00 H new ATOM 46 N GLY A 5 2.068 0.544 -6.257 1.00 0.00 N ATOM 47 CA GLY A 5 1.231 -0.149 -7.219 1.00 0.00 C ATOM 48 C GLY A 5 0.364 -1.210 -6.574 1.00 0.00 C ATOM 49 O GLY A 5 0.079 -2.238 -7.183 1.00 0.00 O ATOM 0 H GLY A 5 1.909 1.550 -6.202 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.595 0.574 -7.730 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.862 -0.612 -7.978 1.00 0.00 H new ATOM 53 N GLU A 6 -0.055 -0.954 -5.341 1.00 0.00 N ATOM 54 CA GLU A 6 -0.895 -1.891 -4.605 1.00 0.00 C ATOM 55 C GLU A 6 -1.744 -1.138 -3.587 1.00 0.00 C ATOM 56 O GLU A 6 -1.355 -0.068 -3.103 1.00 0.00 O ATOM 57 CB GLU A 6 -0.039 -2.962 -3.916 1.00 0.00 C ATOM 58 CG GLU A 6 -0.843 -4.049 -3.208 1.00 0.00 C ATOM 59 CD GLU A 6 -1.878 -4.711 -4.106 1.00 0.00 C ATOM 60 OE1 GLU A 6 -2.862 -4.032 -4.487 1.00 0.00 O ATOM 61 OE2 GLU A 6 -1.708 -5.903 -4.430 1.00 0.00 O ATOM 0 H GLU A 6 0.174 -0.103 -4.828 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.558 -2.395 -5.308 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.605 -3.430 -4.660 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.613 -2.477 -3.189 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.160 -4.810 -2.831 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.346 -3.615 -2.344 1.00 0.00 H new ATOM 68 N SER A 7 -2.902 -1.689 -3.279 1.00 0.00 N ATOM 69 CA SER A 7 -3.819 -1.080 -2.340 1.00 0.00 C ATOM 70 C SER A 7 -4.343 -2.080 -1.322 1.00 0.00 C ATOM 71 O SER A 7 -4.551 -3.254 -1.619 1.00 0.00 O ATOM 72 CB SER A 7 -4.976 -0.428 -3.087 1.00 0.00 C ATOM 73 OG SER A 7 -5.251 -1.103 -4.305 1.00 0.00 O ATOM 0 H SER A 7 -3.232 -2.570 -3.673 1.00 0.00 H new ATOM 0 HA SER A 7 -3.268 -0.317 -1.790 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.866 -0.432 -2.458 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.736 0.615 -3.293 1.00 0.00 H new ATOM 0 HG SER A 7 -5.999 -0.663 -4.761 1.00 0.00 H new ATOM 79 N CYS A 8 -4.569 -1.585 -0.124 1.00 0.00 N ATOM 80 CA CYS A 8 -5.080 -2.389 0.973 1.00 0.00 C ATOM 81 C CYS A 8 -6.572 -2.140 1.164 1.00 0.00 C ATOM 82 O CYS A 8 -7.048 -1.950 2.281 1.00 0.00 O ATOM 83 CB CYS A 8 -4.311 -2.064 2.255 1.00 0.00 C ATOM 84 SG CYS A 8 -4.005 -0.281 2.489 1.00 0.00 S ATOM 0 H CYS A 8 -4.404 -0.609 0.121 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.939 -3.444 0.737 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.870 -2.444 3.110 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.356 -2.589 2.239 1.00 0.00 H new ATOM 89 N VAL A 9 -7.302 -2.130 0.055 1.00 0.00 N ATOM 90 CA VAL A 9 -8.741 -1.893 0.085 1.00 0.00 C ATOM 91 C VAL A 9 -9.479 -3.082 0.689 1.00 0.00 C ATOM 92 O VAL A 9 -10.475 -2.923 1.392 1.00 0.00 O ATOM 93 CB VAL A 9 -9.295 -1.603 -1.322 1.00 0.00 C ATOM 94 CG1 VAL A 9 -10.736 -1.118 -1.249 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.426 -0.588 -2.048 1.00 0.00 C ATOM 0 H VAL A 9 -6.920 -2.284 -0.878 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.907 -1.016 0.711 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.277 -2.535 -1.888 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.105 -0.920 -2.255 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.354 -1.884 -0.780 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.782 -0.203 -0.659 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.838 -0.400 -3.040 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.403 0.343 -1.482 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.413 -0.979 -2.144 1.00 0.00 H new ATOM 105 N TYR A 10 -8.974 -4.275 0.412 1.00 0.00 N ATOM 106 CA TYR A 10 -9.572 -5.503 0.930 1.00 0.00 C ATOM 107 C TYR A 10 -8.515 -6.369 1.601 1.00 0.00 C ATOM 108 O TYR A 10 -8.685 -6.815 2.734 1.00 0.00 O ATOM 109 CB TYR A 10 -10.249 -6.307 -0.187 1.00 0.00 C ATOM 110 CG TYR A 10 -11.557 -5.723 -0.681 1.00 0.00 C ATOM 111 CD1 TYR A 10 -11.584 -4.594 -1.489 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.769 -6.310 -0.335 1.00 0.00 C ATOM 113 CE1 TYR A 10 -12.780 -4.065 -1.937 1.00 0.00 C ATOM 114 CE2 TYR A 10 -13.968 -5.786 -0.779 1.00 0.00 C ATOM 115 CZ TYR A 10 -13.967 -4.665 -1.579 1.00 0.00 C ATOM 116 OH TYR A 10 -15.159 -4.140 -2.024 1.00 0.00 O ATOM 0 H TYR A 10 -8.149 -4.422 -0.170 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.327 -5.215 1.662 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.561 -6.386 -1.028 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -10.431 -7.320 0.172 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.655 -4.121 -1.772 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.773 -7.190 0.291 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -12.784 -3.186 -2.564 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.901 -6.253 -0.500 1.00 0.00 H new ATOM 0 HH TYR A 10 -15.902 -4.681 -1.683 1.00 0.00 H new ATOM 126 N ILE A 11 -7.422 -6.604 0.892 1.00 0.00 N ATOM 127 CA ILE A 11 -6.334 -7.415 1.413 1.00 0.00 C ATOM 128 C ILE A 11 -5.157 -6.539 1.824 1.00 0.00 C ATOM 129 O ILE A 11 -4.960 -5.459 1.267 1.00 0.00 O ATOM 130 CB ILE A 11 -5.876 -8.486 0.387 1.00 0.00 C ATOM 131 CG1 ILE A 11 -5.726 -7.894 -1.025 1.00 0.00 C ATOM 132 CG2 ILE A 11 -6.856 -9.648 0.370 1.00 0.00 C ATOM 133 CD1 ILE A 11 -4.397 -7.211 -1.278 1.00 0.00 C ATOM 0 H ILE A 11 -7.265 -6.243 -0.049 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.709 -7.936 2.294 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.896 -8.847 0.699 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.856 -8.692 -1.756 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.528 -7.175 -1.192 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.524 -10.393 -0.353 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.902 -10.100 1.361 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.845 -9.286 0.090 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.376 -6.823 -2.296 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.270 -6.389 -0.573 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.588 -7.929 -1.147 1.00 0.00 H new ATOM 145 N PRO A 12 -4.364 -6.976 2.812 1.00 0.00 N ATOM 146 CA PRO A 12 -3.213 -6.216 3.276 1.00 0.00 C ATOM 147 C PRO A 12 -2.090 -6.221 2.253 1.00 0.00 C ATOM 148 O PRO A 12 -1.939 -7.169 1.485 1.00 0.00 O ATOM 149 CB PRO A 12 -2.762 -6.924 4.552 1.00 0.00 C ATOM 150 CG PRO A 12 -3.808 -7.954 4.845 1.00 0.00 C ATOM 151 CD PRO A 12 -4.516 -8.235 3.548 1.00 0.00 C ATOM 0 HA PRO A 12 -3.471 -5.170 3.442 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.785 -7.388 4.416 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.668 -6.218 5.377 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.355 -8.862 5.243 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.508 -7.591 5.597 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.065 -9.072 3.015 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.565 -8.486 3.706 1.00 0.00 H new ATOM 159 N CYS A 13 -1.320 -5.155 2.250 1.00 0.00 N ATOM 160 CA CYS A 13 -0.212 -5.010 1.315 1.00 0.00 C ATOM 161 C CYS A 13 0.922 -5.980 1.622 1.00 0.00 C ATOM 162 O CYS A 13 1.530 -6.531 0.706 1.00 0.00 O ATOM 163 CB CYS A 13 0.300 -3.569 1.325 1.00 0.00 C ATOM 164 SG CYS A 13 -0.873 -2.382 0.596 1.00 0.00 S ATOM 0 H CYS A 13 -1.438 -4.367 2.887 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.585 -5.251 0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.513 -3.274 2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.241 -3.522 0.778 1.00 0.00 H new ATOM 169 N ILE A 14 1.208 -6.176 2.914 1.00 0.00 N ATOM 170 CA ILE A 14 2.280 -7.076 3.364 1.00 0.00 C ATOM 171 C ILE A 14 3.666 -6.488 3.064 1.00 0.00 C ATOM 172 O ILE A 14 4.552 -6.496 3.917 1.00 0.00 O ATOM 173 CB ILE A 14 2.159 -8.486 2.731 1.00 0.00 C ATOM 174 CG1 ILE A 14 0.808 -9.113 3.091 1.00 0.00 C ATOM 175 CG2 ILE A 14 3.303 -9.383 3.190 1.00 0.00 C ATOM 176 CD1 ILE A 14 0.554 -10.447 2.418 1.00 0.00 C ATOM 0 H ILE A 14 0.707 -5.718 3.675 1.00 0.00 H new ATOM 0 HA ILE A 14 2.167 -7.178 4.443 1.00 0.00 H new ATOM 0 HB ILE A 14 2.220 -8.385 1.647 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.756 -9.246 4.172 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.012 -8.421 2.817 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.199 -10.368 2.734 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.254 -8.943 2.889 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.276 -9.481 4.275 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.421 -10.828 2.722 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.572 -10.318 1.336 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.328 -11.156 2.712 1.00 0.00 H new ATOM 188 N SER A 15 3.835 -5.959 1.856 1.00 0.00 N ATOM 189 CA SER A 15 5.089 -5.348 1.427 1.00 0.00 C ATOM 190 C SER A 15 5.342 -4.012 2.136 1.00 0.00 C ATOM 191 O SER A 15 6.251 -3.267 1.775 1.00 0.00 O ATOM 192 CB SER A 15 5.048 -5.141 -0.086 1.00 0.00 C ATOM 193 OG SER A 15 3.804 -4.582 -0.480 1.00 0.00 O ATOM 0 H SER A 15 3.104 -5.942 1.145 1.00 0.00 H new ATOM 0 HA SER A 15 5.908 -6.016 1.693 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.862 -4.483 -0.391 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.202 -6.093 -0.593 1.00 0.00 H new ATOM 0 HG SER A 15 3.796 -4.455 -1.452 1.00 0.00 H new ATOM 199 N GLY A 16 4.536 -3.727 3.152 1.00 0.00 N ATOM 200 CA GLY A 16 4.675 -2.498 3.912 1.00 0.00 C ATOM 201 C GLY A 16 6.049 -2.335 4.533 1.00 0.00 C ATOM 202 O GLY A 16 6.493 -1.218 4.781 1.00 0.00 O ATOM 0 H GLY A 16 3.779 -4.334 3.466 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.475 -1.649 3.258 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.922 -2.478 4.700 1.00 0.00 H new ATOM 206 N VAL A 17 6.723 -3.454 4.776 1.00 0.00 N ATOM 207 CA VAL A 17 8.060 -3.444 5.369 1.00 0.00 C ATOM 208 C VAL A 17 9.069 -2.713 4.486 1.00 0.00 C ATOM 209 O VAL A 17 10.111 -2.264 4.955 1.00 0.00 O ATOM 210 CB VAL A 17 8.566 -4.875 5.653 1.00 0.00 C ATOM 211 CG1 VAL A 17 7.704 -5.546 6.712 1.00 0.00 C ATOM 212 CG2 VAL A 17 8.590 -5.709 4.378 1.00 0.00 C ATOM 0 H VAL A 17 6.364 -4.386 4.571 1.00 0.00 H new ATOM 0 HA VAL A 17 7.972 -2.907 6.313 1.00 0.00 H new ATOM 0 HB VAL A 17 9.586 -4.803 6.030 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.076 -6.553 6.899 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.745 -4.967 7.635 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.673 -5.599 6.362 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.950 -6.712 4.606 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.583 -5.770 3.964 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.254 -5.242 3.650 1.00 0.00 H new ATOM 222 N ILE A 18 8.742 -2.595 3.210 1.00 0.00 N ATOM 223 CA ILE A 18 9.605 -1.914 2.248 1.00 0.00 C ATOM 224 C ILE A 18 9.460 -0.400 2.379 1.00 0.00 C ATOM 225 O ILE A 18 10.261 0.373 1.852 1.00 0.00 O ATOM 226 CB ILE A 18 9.272 -2.338 0.797 1.00 0.00 C ATOM 227 CG1 ILE A 18 9.138 -3.859 0.712 1.00 0.00 C ATOM 228 CG2 ILE A 18 10.344 -1.846 -0.169 1.00 0.00 C ATOM 229 CD1 ILE A 18 8.820 -4.372 -0.677 1.00 0.00 C ATOM 0 H ILE A 18 7.879 -2.964 2.810 1.00 0.00 H new ATOM 0 HA ILE A 18 10.633 -2.201 2.468 1.00 0.00 H new ATOM 0 HB ILE A 18 8.323 -1.883 0.513 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.067 -4.315 1.053 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.354 -4.183 1.396 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.090 -2.155 -1.183 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.402 -0.758 -0.125 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.308 -2.272 0.109 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.741 -5.459 -0.654 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.875 -3.946 -1.014 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.615 -4.080 -1.363 1.00 0.00 H new ATOM 241 N GLY A 19 8.423 0.009 3.080 1.00 0.00 N ATOM 242 CA GLY A 19 8.157 1.417 3.271 1.00 0.00 C ATOM 243 C GLY A 19 6.737 1.752 2.888 1.00 0.00 C ATOM 244 O GLY A 19 6.222 2.821 3.217 1.00 0.00 O ATOM 0 H GLY A 19 7.751 -0.615 3.527 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.330 1.686 4.313 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.849 2.007 2.670 1.00 0.00 H new ATOM 248 N CYS A 20 6.107 0.823 2.182 1.00 0.00 N ATOM 249 CA CYS A 20 4.733 0.998 1.736 1.00 0.00 C ATOM 250 C CYS A 20 3.788 1.110 2.927 1.00 0.00 C ATOM 251 O CYS A 20 3.763 0.252 3.802 1.00 0.00 O ATOM 252 CB CYS A 20 4.308 -0.170 0.848 1.00 0.00 C ATOM 253 SG CYS A 20 5.399 -0.447 -0.584 1.00 0.00 S ATOM 0 H CYS A 20 6.529 -0.063 1.905 1.00 0.00 H new ATOM 0 HA CYS A 20 4.680 1.922 1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.278 -1.078 1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.294 0.009 0.490 1.00 0.00 H new ATOM 258 N SER A 21 3.015 2.174 2.948 1.00 0.00 N ATOM 259 CA SER A 21 2.070 2.410 4.021 1.00 0.00 C ATOM 260 C SER A 21 0.697 2.713 3.449 1.00 0.00 C ATOM 261 O SER A 21 0.581 3.405 2.434 1.00 0.00 O ATOM 262 CB SER A 21 2.535 3.581 4.881 1.00 0.00 C ATOM 263 OG SER A 21 3.868 3.392 5.325 1.00 0.00 O ATOM 0 H SER A 21 3.022 2.896 2.228 1.00 0.00 H new ATOM 0 HA SER A 21 2.012 1.513 4.638 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.467 4.506 4.308 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.874 3.689 5.741 1.00 0.00 H new ATOM 0 HG SER A 21 4.142 4.157 5.872 1.00 0.00 H new ATOM 269 N CYS A 22 -0.335 2.187 4.091 1.00 0.00 N ATOM 270 CA CYS A 22 -1.696 2.404 3.635 1.00 0.00 C ATOM 271 C CYS A 22 -2.070 3.882 3.687 1.00 0.00 C ATOM 272 O CYS A 22 -2.215 4.468 4.757 1.00 0.00 O ATOM 273 CB CYS A 22 -2.682 1.578 4.464 1.00 0.00 C ATOM 274 SG CYS A 22 -2.697 -0.194 4.040 1.00 0.00 S ATOM 0 H CYS A 22 -0.255 1.608 4.927 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.752 2.078 2.596 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.435 1.687 5.520 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.685 1.983 4.328 1.00 0.00 H new ATOM 279 N THR A 23 -2.231 4.463 2.512 1.00 0.00 N ATOM 280 CA THR A 23 -2.597 5.855 2.368 1.00 0.00 C ATOM 281 C THR A 23 -3.855 5.940 1.517 1.00 0.00 C ATOM 282 O THR A 23 -3.814 5.693 0.312 1.00 0.00 O ATOM 283 CB THR A 23 -1.465 6.657 1.697 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.207 6.298 2.285 1.00 0.00 O ATOM 285 CG2 THR A 23 -1.692 8.153 1.849 1.00 0.00 C ATOM 0 H THR A 23 -2.110 3.975 1.625 1.00 0.00 H new ATOM 0 HA THR A 23 -2.774 6.281 3.356 1.00 0.00 H new ATOM 0 HB THR A 23 -1.457 6.417 0.634 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.027 5.349 2.118 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.879 8.695 1.367 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.638 8.427 1.382 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.722 8.411 2.908 1.00 0.00 H new ATOM 293 N ASP A 24 -4.972 6.250 2.159 1.00 0.00 N ATOM 294 CA ASP A 24 -6.264 6.333 1.481 1.00 0.00 C ATOM 295 C ASP A 24 -6.553 5.032 0.732 1.00 0.00 C ATOM 296 O ASP A 24 -6.893 5.026 -0.453 1.00 0.00 O ATOM 297 CB ASP A 24 -6.330 7.533 0.530 1.00 0.00 C ATOM 298 CG ASP A 24 -7.748 7.813 0.068 1.00 0.00 C ATOM 299 OD1 ASP A 24 -8.691 7.234 0.655 1.00 0.00 O ATOM 300 OD2 ASP A 24 -7.926 8.602 -0.875 1.00 0.00 O ATOM 0 H ASP A 24 -5.012 6.451 3.158 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.031 6.480 2.242 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.931 8.415 1.031 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.697 7.344 -0.337 1.00 0.00 H new ATOM 305 N LYS A 25 -6.405 3.930 1.457 1.00 0.00 N ATOM 306 CA LYS A 25 -6.638 2.575 0.936 1.00 0.00 C ATOM 307 C LYS A 25 -5.553 2.112 -0.042 1.00 0.00 C ATOM 308 O LYS A 25 -5.547 0.955 -0.443 1.00 0.00 O ATOM 309 CB LYS A 25 -8.019 2.454 0.262 1.00 0.00 C ATOM 310 CG LYS A 25 -9.198 2.461 1.229 1.00 0.00 C ATOM 311 CD LYS A 25 -9.684 3.869 1.562 1.00 0.00 C ATOM 312 CE LYS A 25 -10.473 4.496 0.415 1.00 0.00 C ATOM 313 NZ LYS A 25 -9.599 5.187 -0.573 1.00 0.00 N ATOM 0 H LYS A 25 -6.117 3.945 2.435 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.603 1.921 1.807 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.139 3.277 -0.443 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.047 1.531 -0.318 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.020 1.891 0.796 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.909 1.954 2.150 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.310 3.834 2.454 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.827 4.500 1.799 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.046 3.720 -0.093 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.191 5.209 0.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.968 5.029 -1.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.585 6.207 -0.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.633 4.808 -0.507 1.00 0.00 H new ATOM 327 N VAL A 26 -4.643 2.996 -0.429 1.00 0.00 N ATOM 328 CA VAL A 26 -3.580 2.626 -1.367 1.00 0.00 C ATOM 329 C VAL A 26 -2.217 2.715 -0.690 1.00 0.00 C ATOM 330 O VAL A 26 -1.916 3.699 -0.029 1.00 0.00 O ATOM 331 CB VAL A 26 -3.594 3.531 -2.621 1.00 0.00 C ATOM 332 CG1 VAL A 26 -2.560 3.068 -3.637 1.00 0.00 C ATOM 333 CG2 VAL A 26 -4.981 3.563 -3.247 1.00 0.00 C ATOM 0 H VAL A 26 -4.615 3.966 -0.114 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.763 1.598 -1.681 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.335 4.543 -2.309 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.590 3.721 -4.510 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.567 3.106 -3.189 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.782 2.045 -3.941 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.968 4.205 -4.127 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.272 2.554 -3.538 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.698 3.953 -2.524 1.00 0.00 H new ATOM 343 N CYS A 27 -1.392 1.690 -0.835 1.00 0.00 N ATOM 344 CA CYS A 27 -0.081 1.700 -0.199 1.00 0.00 C ATOM 345 C CYS A 27 0.935 2.548 -0.959 1.00 0.00 C ATOM 346 O CYS A 27 1.256 2.283 -2.121 1.00 0.00 O ATOM 347 CB CYS A 27 0.446 0.278 -0.015 1.00 0.00 C ATOM 348 SG CYS A 27 -0.322 -0.600 1.383 1.00 0.00 S ATOM 0 H CYS A 27 -1.600 0.852 -1.378 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.215 2.160 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.272 -0.288 -0.930 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.525 0.315 0.137 1.00 0.00 H new ATOM 353 N TYR A 28 1.458 3.555 -0.270 1.00 0.00 N ATOM 354 CA TYR A 28 2.465 4.443 -0.827 1.00 0.00 C ATOM 355 C TYR A 28 3.793 4.192 -0.139 1.00 0.00 C ATOM 356 O TYR A 28 3.839 3.942 1.061 1.00 0.00 O ATOM 357 CB TYR A 28 2.098 5.917 -0.644 1.00 0.00 C ATOM 358 CG TYR A 28 1.005 6.434 -1.558 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.138 5.691 -1.820 1.00 0.00 C ATOM 360 CD2 TYR A 28 1.124 7.682 -2.158 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.128 6.176 -2.653 1.00 0.00 C ATOM 362 CE2 TYR A 28 0.138 8.173 -2.991 1.00 0.00 C ATOM 363 CZ TYR A 28 -0.986 7.415 -3.235 1.00 0.00 C ATOM 364 OH TYR A 28 -1.970 7.898 -4.066 1.00 0.00 O ATOM 0 H TYR A 28 1.195 3.777 0.690 1.00 0.00 H new ATOM 0 HA TYR A 28 2.529 4.234 -1.895 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.787 6.071 0.389 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.993 6.519 -0.800 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.255 4.718 -1.365 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.004 8.279 -1.969 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.011 5.585 -2.847 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.247 9.145 -3.448 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.715 8.786 -4.393 1.00 0.00 H new ATOM 374 N LEU A 29 4.858 4.286 -0.892 1.00 0.00 N ATOM 375 CA LEU A 29 6.195 4.096 -0.365 1.00 0.00 C ATOM 376 C LEU A 29 6.784 5.461 -0.086 1.00 0.00 C ATOM 377 O LEU A 29 7.470 6.042 -0.931 1.00 0.00 O ATOM 378 CB LEU A 29 7.068 3.314 -1.355 1.00 0.00 C ATOM 379 CG LEU A 29 8.201 2.480 -0.737 1.00 0.00 C ATOM 380 CD1 LEU A 29 8.810 1.563 -1.785 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.278 3.371 -0.136 1.00 0.00 C ATOM 0 H LEU A 29 4.829 4.496 -1.890 1.00 0.00 H new ATOM 0 HA LEU A 29 6.155 3.512 0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.424 2.648 -1.930 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.506 4.021 -2.060 1.00 0.00 H new ATOM 0 HG LEU A 29 7.774 1.876 0.064 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.612 0.978 -1.335 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.043 0.892 -2.171 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.213 2.161 -2.602 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.065 2.751 0.293 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.700 4.007 -0.914 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.841 3.994 0.644 1.00 0.00 H new ATOM 393 N ASN A 30 6.467 5.975 1.094 1.00 0.00 N ATOM 394 CA ASN A 30 6.925 7.292 1.533 1.00 0.00 C ATOM 395 C ASN A 30 6.618 8.359 0.488 1.00 0.00 C ATOM 396 O ASN A 30 7.362 9.325 0.328 1.00 0.00 O ATOM 397 CB ASN A 30 8.424 7.261 1.832 1.00 0.00 C ATOM 398 CG ASN A 30 8.756 6.405 3.039 1.00 0.00 C ATOM 399 OD1 ASN A 30 8.383 6.728 4.164 1.00 0.00 O ATOM 400 ND2 ASN A 30 9.447 5.297 2.813 1.00 0.00 N ATOM 0 H ASN A 30 5.884 5.492 1.778 1.00 0.00 H new ATOM 0 HA ASN A 30 6.387 7.548 2.446 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.957 6.879 0.962 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.779 8.277 2.002 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.687 4.678 3.588 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.739 5.063 1.864 1.00 0.00 H new TER 407 ASN A 30