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 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot 70:sc= 0.98 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -145:sc= 1.16 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.38 (180deg=-0.38) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.231 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.303 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -83:sc= -2.81! USER MOD Single : A 17 GLN : amide:sc= 0.881 K(o=0.88,f=-5.4!) USER MOD Single : A 20 THR OG1 : rot -52:sc= 1.08 USER MOD Single : A 29 ASN : amide:sc= 0.0789 K(o=0.079,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.870 6.310 5.112 1.00 0.00 N ATOM 2 CA GLY A 1 3.325 7.518 4.525 1.00 0.00 C ATOM 3 C GLY A 1 3.747 7.720 3.078 1.00 0.00 C ATOM 4 O GLY A 1 3.563 8.801 2.524 1.00 0.00 O ATOM 0 H2 GLY A 1 3.548 6.227 6.097 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.237 7.482 4.578 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.645 8.378 5.114 1.00 0.00 H new ATOM 8 N LEU A 2 4.290 6.676 2.456 1.00 0.00 N ATOM 9 CA LEU A 2 4.721 6.747 1.063 1.00 0.00 C ATOM 10 C LEU A 2 4.225 5.526 0.298 1.00 0.00 C ATOM 11 O LEU A 2 4.371 4.395 0.759 1.00 0.00 O ATOM 12 CB LEU A 2 6.254 6.825 0.952 1.00 0.00 C ATOM 13 CG LEU A 2 6.892 8.207 1.162 1.00 0.00 C ATOM 14 CD1 LEU A 2 6.151 9.273 0.367 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.948 8.571 2.639 1.00 0.00 C ATOM 0 H LEU A 2 4.442 5.769 2.897 1.00 0.00 H new ATOM 0 HA LEU A 2 4.295 7.653 0.632 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.683 6.138 1.681 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.542 6.464 -0.035 1.00 0.00 H new ATOM 0 HG LEU A 2 7.917 8.160 0.793 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.621 10.242 0.532 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.189 9.027 -0.694 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.112 9.314 0.693 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.405 9.554 2.754 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.938 8.590 3.048 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.542 7.830 3.174 1.00 0.00 H new ATOM 27 N PRO A 3 3.634 5.730 -0.888 1.00 0.00 N ATOM 28 CA PRO A 3 3.122 4.633 -1.721 1.00 0.00 C ATOM 29 C PRO A 3 4.247 3.842 -2.390 1.00 0.00 C ATOM 30 O PRO A 3 4.228 3.606 -3.597 1.00 0.00 O ATOM 31 CB PRO A 3 2.279 5.357 -2.770 1.00 0.00 C ATOM 32 CG PRO A 3 2.895 6.708 -2.885 1.00 0.00 C ATOM 33 CD PRO A 3 3.421 7.046 -1.516 1.00 0.00 C ATOM 0 HA PRO A 3 2.566 3.898 -1.139 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.298 4.831 -3.725 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.235 5.423 -2.463 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.698 6.708 -3.622 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.161 7.444 -3.213 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.348 7.617 -1.573 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.710 7.649 -0.951 1.00 0.00 H new ATOM 41 N VAL A 4 5.232 3.447 -1.599 1.00 0.00 N ATOM 42 CA VAL A 4 6.374 2.706 -2.110 1.00 0.00 C ATOM 43 C VAL A 4 6.298 1.223 -1.775 1.00 0.00 C ATOM 44 O VAL A 4 7.316 0.553 -1.617 1.00 0.00 O ATOM 45 CB VAL A 4 7.701 3.268 -1.573 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.010 4.616 -2.207 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.669 3.385 -0.055 1.00 0.00 C ATOM 0 H VAL A 4 5.263 3.628 -0.596 1.00 0.00 H new ATOM 0 HA VAL A 4 6.342 2.823 -3.193 1.00 0.00 H new ATOM 0 HB VAL A 4 8.495 2.571 -1.842 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.953 4.996 -1.813 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.089 4.500 -3.288 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.210 5.319 -1.975 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.619 3.785 0.299 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.861 4.054 0.241 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.504 2.400 0.382 1.00 0.00 H new ATOM 57 N CYS A 5 5.088 0.709 -1.697 1.00 0.00 N ATOM 58 CA CYS A 5 4.886 -0.707 -1.418 1.00 0.00 C ATOM 59 C CYS A 5 4.864 -1.470 -2.736 1.00 0.00 C ATOM 60 O CYS A 5 5.245 -2.634 -2.807 1.00 0.00 O ATOM 61 CB CYS A 5 3.585 -0.950 -0.645 1.00 0.00 C ATOM 62 SG CYS A 5 3.407 0.075 0.858 1.00 0.00 S ATOM 0 H CYS A 5 4.229 1.244 -1.822 1.00 0.00 H new ATOM 0 HA CYS A 5 5.706 -1.060 -0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.740 -0.756 -1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.534 -2.002 -0.363 1.00 0.00 H new ATOM 67 N GLY A 6 4.419 -0.777 -3.781 1.00 0.00 N ATOM 68 CA GLY A 6 4.349 -1.366 -5.105 1.00 0.00 C ATOM 69 C GLY A 6 3.183 -2.319 -5.244 1.00 0.00 C ATOM 70 O GLY A 6 3.248 -3.287 -5.998 1.00 0.00 O ATOM 0 H GLY A 6 4.103 0.192 -3.731 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.260 -0.574 -5.849 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.277 -1.897 -5.314 1.00 0.00 H new ATOM 74 N GLU A 7 2.111 -2.037 -4.515 1.00 0.00 N ATOM 75 CA GLU A 7 0.922 -2.873 -4.553 1.00 0.00 C ATOM 76 C GLU A 7 -0.330 -2.017 -4.577 1.00 0.00 C ATOM 77 O GLU A 7 -0.347 -0.907 -4.034 1.00 0.00 O ATOM 78 CB GLU A 7 0.835 -3.766 -3.314 1.00 0.00 C ATOM 79 CG GLU A 7 2.153 -4.354 -2.850 1.00 0.00 C ATOM 80 CD GLU A 7 2.010 -5.059 -1.521 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.297 -6.079 -1.462 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.582 -4.577 -0.522 1.00 0.00 O ATOM 0 H GLU A 7 2.042 -1.234 -3.890 1.00 0.00 H new ATOM 0 HA GLU A 7 0.993 -3.483 -5.454 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.406 -3.186 -2.497 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.144 -4.583 -3.522 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.522 -5.056 -3.597 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.896 -3.561 -2.764 1.00 0.00 H new ATOM 89 N THR A 8 -1.389 -2.558 -5.146 1.00 0.00 N ATOM 90 CA THR A 8 -2.664 -1.882 -5.163 1.00 0.00 C ATOM 91 C THR A 8 -3.492 -2.460 -4.030 1.00 0.00 C ATOM 92 O THR A 8 -3.392 -3.649 -3.736 1.00 0.00 O ATOM 93 CB THR A 8 -3.409 -2.045 -6.496 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.446 -3.424 -6.880 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.750 -1.222 -7.593 1.00 0.00 C ATOM 0 H THR A 8 -1.388 -3.469 -5.604 1.00 0.00 H new ATOM 0 HA THR A 8 -2.499 -0.812 -5.040 1.00 0.00 H new ATOM 0 HB THR A 8 -4.428 -1.684 -6.358 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.925 -3.514 -7.730 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.297 -1.355 -8.526 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.760 -0.168 -7.314 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.720 -1.552 -7.726 1.00 0.00 H new ATOM 103 N CYS A 9 -4.281 -1.644 -3.366 1.00 0.00 N ATOM 104 CA CYS A 9 -5.054 -2.160 -2.247 1.00 0.00 C ATOM 105 C CYS A 9 -6.550 -2.064 -2.492 1.00 0.00 C ATOM 106 O CYS A 9 -7.332 -1.914 -1.560 1.00 0.00 O ATOM 107 CB CYS A 9 -4.670 -1.451 -0.946 1.00 0.00 C ATOM 108 SG CYS A 9 -5.362 0.224 -0.752 1.00 0.00 S ATOM 0 H CYS A 9 -4.406 -0.652 -3.568 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.811 -3.218 -2.150 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.997 -2.063 -0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.583 -1.388 -0.891 1.00 0.00 H new ATOM 113 N THR A 10 -6.959 -2.197 -3.746 1.00 0.00 N ATOM 114 CA THR A 10 -8.375 -2.159 -4.069 1.00 0.00 C ATOM 115 C THR A 10 -9.071 -3.361 -3.432 1.00 0.00 C ATOM 116 O THR A 10 -10.241 -3.296 -3.065 1.00 0.00 O ATOM 117 CB THR A 10 -8.625 -2.128 -5.594 1.00 0.00 C ATOM 118 OG1 THR A 10 -10.026 -1.996 -5.862 1.00 0.00 O ATOM 119 CG2 THR A 10 -8.084 -3.377 -6.277 1.00 0.00 C ATOM 0 H THR A 10 -6.339 -2.330 -4.545 1.00 0.00 H new ATOM 0 HA THR A 10 -8.791 -1.236 -3.665 1.00 0.00 H new ATOM 0 HB THR A 10 -8.094 -1.266 -5.998 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.173 -1.976 -6.831 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.278 -3.319 -7.348 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.010 -3.449 -6.106 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.576 -4.258 -5.866 1.00 0.00 H new ATOM 127 N LEU A 11 -8.315 -4.445 -3.283 1.00 0.00 N ATOM 128 CA LEU A 11 -8.811 -5.666 -2.662 1.00 0.00 C ATOM 129 C LEU A 11 -8.748 -5.568 -1.134 1.00 0.00 C ATOM 130 O LEU A 11 -9.198 -6.465 -0.426 1.00 0.00 O ATOM 131 CB LEU A 11 -8.028 -6.886 -3.174 1.00 0.00 C ATOM 132 CG LEU A 11 -6.556 -6.638 -3.539 1.00 0.00 C ATOM 133 CD1 LEU A 11 -5.716 -6.363 -2.302 1.00 0.00 C ATOM 134 CD2 LEU A 11 -5.996 -7.824 -4.308 1.00 0.00 C ATOM 0 H LEU A 11 -7.344 -4.500 -3.589 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.857 -5.793 -2.941 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.066 -7.664 -2.411 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.539 -7.277 -4.054 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.513 -5.753 -4.174 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.680 -6.192 -2.596 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.099 -5.479 -1.791 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.766 -7.220 -1.631 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.953 -7.634 -4.560 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.063 -8.721 -3.693 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.570 -7.968 -5.223 1.00 0.00 H new ATOM 146 N GLY A 12 -8.193 -4.461 -0.640 1.00 0.00 N ATOM 147 CA GLY A 12 -8.085 -4.245 0.793 1.00 0.00 C ATOM 148 C GLY A 12 -6.991 -5.068 1.444 1.00 0.00 C ATOM 149 O GLY A 12 -7.205 -5.683 2.487 1.00 0.00 O ATOM 0 H GLY A 12 -7.814 -3.706 -1.212 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.895 -3.188 0.981 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.039 -4.486 1.262 1.00 0.00 H new ATOM 153 N THR A 13 -5.813 -5.082 0.834 1.00 0.00 N ATOM 154 CA THR A 13 -4.681 -5.835 1.366 1.00 0.00 C ATOM 155 C THR A 13 -3.362 -5.266 0.843 1.00 0.00 C ATOM 156 O THR A 13 -3.321 -4.676 -0.234 1.00 0.00 O ATOM 157 CB THR A 13 -4.752 -7.334 0.986 1.00 0.00 C ATOM 158 OG1 THR A 13 -6.108 -7.800 1.015 1.00 0.00 O ATOM 159 CG2 THR A 13 -3.918 -8.178 1.939 1.00 0.00 C ATOM 0 H THR A 13 -5.615 -4.580 -0.031 1.00 0.00 H new ATOM 0 HA THR A 13 -4.728 -5.743 2.451 1.00 0.00 H new ATOM 0 HB THR A 13 -4.354 -7.435 -0.024 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.133 -8.749 0.771 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.985 -9.227 1.650 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.878 -7.855 1.895 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.293 -8.057 2.955 1.00 0.00 H new ATOM 167 N CYS A 14 -2.300 -5.475 1.612 1.00 0.00 N ATOM 168 CA CYS A 14 -0.953 -5.031 1.269 1.00 0.00 C ATOM 169 C CYS A 14 0.030 -5.997 1.923 1.00 0.00 C ATOM 170 O CYS A 14 -0.056 -6.252 3.125 1.00 0.00 O ATOM 171 CB CYS A 14 -0.685 -3.598 1.764 1.00 0.00 C ATOM 172 SG CYS A 14 -1.836 -2.324 1.127 1.00 0.00 S ATOM 0 H CYS A 14 -2.351 -5.965 2.505 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.838 -5.024 0.185 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.730 -3.593 2.853 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.331 -3.319 1.485 1.00 0.00 H new ATOM 177 N TYR A 15 0.924 -6.560 1.130 1.00 0.00 N ATOM 178 CA TYR A 15 1.898 -7.531 1.623 1.00 0.00 C ATOM 179 C TYR A 15 3.079 -6.854 2.312 1.00 0.00 C ATOM 180 O TYR A 15 3.662 -7.410 3.245 1.00 0.00 O ATOM 181 CB TYR A 15 2.405 -8.419 0.479 1.00 0.00 C ATOM 182 CG TYR A 15 1.366 -9.374 -0.078 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.133 -8.916 -0.531 1.00 0.00 C ATOM 184 CD2 TYR A 15 1.626 -10.736 -0.157 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.809 -9.787 -1.042 1.00 0.00 C ATOM 186 CE2 TYR A 15 0.688 -11.614 -0.669 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.527 -11.133 -1.109 1.00 0.00 C ATOM 188 OH TYR A 15 -1.463 -12.003 -1.619 1.00 0.00 O ATOM 0 H TYR A 15 1.000 -6.362 0.132 1.00 0.00 H new ATOM 0 HA TYR A 15 1.387 -8.150 2.361 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.765 -7.781 -0.328 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.259 -8.996 0.834 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.091 -7.861 -0.482 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.577 -11.116 0.187 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.762 -9.414 -1.387 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.906 -12.670 -0.724 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.107 -12.916 -1.597 1.00 0.00 H new ATOM 198 N THR A 16 3.444 -5.673 1.833 1.00 0.00 N ATOM 199 CA THR A 16 4.571 -4.934 2.390 1.00 0.00 C ATOM 200 C THR A 16 4.402 -4.625 3.876 1.00 0.00 C ATOM 201 O THR A 16 3.287 -4.535 4.397 1.00 0.00 O ATOM 202 CB THR A 16 4.822 -3.633 1.643 1.00 0.00 C ATOM 203 OG1 THR A 16 3.575 -3.044 1.289 1.00 0.00 O ATOM 204 CG2 THR A 16 5.663 -3.874 0.398 1.00 0.00 C ATOM 0 H THR A 16 2.975 -5.204 1.058 1.00 0.00 H new ATOM 0 HA THR A 16 5.431 -5.593 2.270 1.00 0.00 H new ATOM 0 HB THR A 16 5.374 -2.955 2.294 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.241 -3.455 0.464 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.828 -2.928 -0.118 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.623 -4.303 0.685 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.141 -4.563 -0.266 1.00 0.00 H new ATOM 212 N GLN A 17 5.529 -4.470 4.550 1.00 0.00 N ATOM 213 CA GLN A 17 5.543 -4.188 5.979 1.00 0.00 C ATOM 214 C GLN A 17 5.266 -2.715 6.261 1.00 0.00 C ATOM 215 O GLN A 17 5.885 -1.832 5.666 1.00 0.00 O ATOM 216 CB GLN A 17 6.890 -4.585 6.595 1.00 0.00 C ATOM 217 CG GLN A 17 7.400 -5.944 6.138 1.00 0.00 C ATOM 218 CD GLN A 17 8.403 -5.841 5.001 1.00 0.00 C ATOM 219 OE1 GLN A 17 8.170 -5.152 4.006 1.00 0.00 O ATOM 220 NE2 GLN A 17 9.524 -6.531 5.138 1.00 0.00 N ATOM 0 H GLN A 17 6.455 -4.535 4.127 1.00 0.00 H new ATOM 0 HA GLN A 17 4.750 -4.781 6.434 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.631 -3.826 6.344 1.00 0.00 H new ATOM 0 HB3 GLN A 17 6.795 -4.590 7.681 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.864 -6.456 6.981 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.556 -6.556 5.819 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.680 -7.090 5.977 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.232 -6.504 4.405 1.00 0.00 H new ATOM 229 N GLY A 18 4.344 -2.465 7.183 1.00 0.00 N ATOM 230 CA GLY A 18 3.996 -1.105 7.558 1.00 0.00 C ATOM 231 C GLY A 18 3.282 -0.352 6.453 1.00 0.00 C ATOM 232 O GLY A 18 3.305 0.878 6.415 1.00 0.00 O ATOM 0 H GLY A 18 3.826 -3.187 7.683 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.361 -1.129 8.443 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.903 -0.566 7.831 1.00 0.00 H new ATOM 236 N CYS A 19 2.640 -1.091 5.565 1.00 0.00 N ATOM 237 CA CYS A 19 1.906 -0.494 4.464 1.00 0.00 C ATOM 238 C CYS A 19 0.444 -0.312 4.865 1.00 0.00 C ATOM 239 O CYS A 19 -0.099 -1.106 5.633 1.00 0.00 O ATOM 240 CB CYS A 19 2.030 -1.361 3.212 1.00 0.00 C ATOM 241 SG CYS A 19 1.622 -0.481 1.671 1.00 0.00 S ATOM 0 H CYS A 19 2.613 -2.110 5.586 1.00 0.00 H new ATOM 0 HA CYS A 19 2.328 0.484 4.234 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.049 -1.742 3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.373 -2.225 3.312 1.00 0.00 H new ATOM 246 N THR A 20 -0.187 0.736 4.358 1.00 0.00 N ATOM 247 CA THR A 20 -1.572 1.022 4.675 1.00 0.00 C ATOM 248 C THR A 20 -2.359 1.235 3.397 1.00 0.00 C ATOM 249 O THR A 20 -1.848 1.813 2.437 1.00 0.00 O ATOM 250 CB THR A 20 -1.707 2.270 5.576 1.00 0.00 C ATOM 251 OG1 THR A 20 -0.991 3.375 5.006 1.00 0.00 O ATOM 252 CG2 THR A 20 -1.186 1.993 6.978 1.00 0.00 C ATOM 0 H THR A 20 0.245 1.405 3.721 1.00 0.00 H new ATOM 0 HA THR A 20 -1.970 0.166 5.221 1.00 0.00 H new ATOM 0 HB THR A 20 -2.766 2.520 5.643 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.072 3.101 4.805 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.294 2.889 7.590 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.757 1.178 7.424 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.134 1.713 6.926 1.00 0.00 H new ATOM 260 N CYS A 21 -3.588 0.755 3.375 1.00 0.00 N ATOM 261 CA CYS A 21 -4.415 0.890 2.197 1.00 0.00 C ATOM 262 C CYS A 21 -4.856 2.333 1.990 1.00 0.00 C ATOM 263 O CYS A 21 -5.446 2.960 2.869 1.00 0.00 O ATOM 264 CB CYS A 21 -5.640 -0.020 2.277 1.00 0.00 C ATOM 265 SG CYS A 21 -6.685 0.018 0.782 1.00 0.00 S ATOM 0 H CYS A 21 -4.031 0.271 4.156 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.809 0.588 1.343 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.310 -1.044 2.452 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.242 0.272 3.137 1.00 0.00 H new ATOM 270 N SER A 22 -4.582 2.824 0.803 1.00 0.00 N ATOM 271 CA SER A 22 -4.948 4.158 0.386 1.00 0.00 C ATOM 272 C SER A 22 -5.510 4.027 -1.016 1.00 0.00 C ATOM 273 O SER A 22 -4.881 4.441 -1.991 1.00 0.00 O ATOM 274 CB SER A 22 -3.734 5.090 0.418 1.00 0.00 C ATOM 275 OG SER A 22 -3.142 5.093 1.710 1.00 0.00 O ATOM 0 H SER A 22 -4.087 2.295 0.085 1.00 0.00 H new ATOM 0 HA SER A 22 -5.686 4.596 1.058 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.002 4.769 -0.323 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.038 6.102 0.148 1.00 0.00 H new ATOM 0 HG SER A 22 -2.712 4.228 1.875 1.00 0.00 H new ATOM 281 N TRP A 23 -6.667 3.355 -1.077 1.00 0.00 N ATOM 282 CA TRP A 23 -7.369 3.029 -2.318 1.00 0.00 C ATOM 283 C TRP A 23 -7.085 4.007 -3.451 1.00 0.00 C ATOM 284 O TRP A 23 -7.267 5.218 -3.320 1.00 0.00 O ATOM 285 CB TRP A 23 -8.878 2.956 -2.077 1.00 0.00 C ATOM 286 CG TRP A 23 -9.628 2.334 -3.220 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.599 1.022 -3.603 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.495 3.001 -4.143 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.406 0.832 -4.698 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.968 2.032 -5.049 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.924 4.322 -4.288 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.846 2.344 -6.083 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.795 4.632 -5.316 1.00 0.00 C ATOM 294 CH2 TRP A 23 -12.249 3.646 -6.201 1.00 0.00 C ATOM 0 H TRP A 23 -7.149 3.017 -0.244 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.988 2.057 -2.630 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -9.068 2.381 -1.170 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.261 3.962 -1.903 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -9.025 0.248 -3.116 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.562 -0.057 -5.173 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.581 5.088 -3.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.196 1.586 -6.767 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.131 5.651 -5.439 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.931 3.919 -6.993 1.00 0.00 H new ATOM 305 N PRO A 24 -6.618 3.466 -4.579 1.00 0.00 N ATOM 306 CA PRO A 24 -6.399 2.039 -4.746 1.00 0.00 C ATOM 307 C PRO A 24 -4.931 1.615 -4.607 1.00 0.00 C ATOM 308 O PRO A 24 -4.520 0.617 -5.197 1.00 0.00 O ATOM 309 CB PRO A 24 -6.866 1.843 -6.190 1.00 0.00 C ATOM 310 CG PRO A 24 -6.613 3.162 -6.877 1.00 0.00 C ATOM 311 CD PRO A 24 -6.280 4.179 -5.805 1.00 0.00 C ATOM 0 HA PRO A 24 -6.913 1.447 -3.989 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.316 1.036 -6.674 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.922 1.577 -6.228 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.792 3.072 -7.588 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.491 3.474 -7.442 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -5.229 4.467 -5.831 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.863 5.093 -5.917 1.00 0.00 H new ATOM 319 N ILE A 25 -4.134 2.363 -3.848 1.00 0.00 N ATOM 320 CA ILE A 25 -2.715 2.027 -3.703 1.00 0.00 C ATOM 321 C ILE A 25 -2.303 1.771 -2.255 1.00 0.00 C ATOM 322 O ILE A 25 -2.891 2.299 -1.315 1.00 0.00 O ATOM 323 CB ILE A 25 -1.807 3.149 -4.262 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.762 4.341 -3.291 1.00 0.00 C ATOM 325 CG2 ILE A 25 -2.283 3.587 -5.642 1.00 0.00 C ATOM 326 CD1 ILE A 25 -1.034 5.552 -3.834 1.00 0.00 C ATOM 0 H ILE A 25 -4.435 3.190 -3.332 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.584 1.108 -4.274 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.795 2.756 -4.363 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.782 4.628 -3.037 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.280 4.025 -2.366 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.632 4.376 -6.018 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.254 2.737 -6.324 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.304 3.961 -5.573 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.047 6.348 -3.090 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -0.002 5.284 -4.062 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.528 5.897 -4.742 1.00 0.00 H new ATOM 338 N CYS A 26 -1.257 0.978 -2.101 1.00 0.00 N ATOM 339 CA CYS A 26 -0.701 0.674 -0.795 1.00 0.00 C ATOM 340 C CYS A 26 0.345 1.740 -0.446 1.00 0.00 C ATOM 341 O CYS A 26 1.122 2.158 -1.308 1.00 0.00 O ATOM 342 CB CYS A 26 -0.091 -0.729 -0.796 1.00 0.00 C ATOM 343 SG CYS A 26 -1.312 -2.083 -0.825 1.00 0.00 S ATOM 0 H CYS A 26 -0.770 0.528 -2.876 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.486 0.688 -0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.562 -0.827 -1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.535 -0.840 0.089 1.00 0.00 H new ATOM 348 N LYS A 27 0.334 2.207 0.797 1.00 0.00 N ATOM 349 CA LYS A 27 1.244 3.260 1.238 1.00 0.00 C ATOM 350 C LYS A 27 1.896 2.915 2.578 1.00 0.00 C ATOM 351 O LYS A 27 1.219 2.831 3.598 1.00 0.00 O ATOM 352 CB LYS A 27 0.434 4.552 1.358 1.00 0.00 C ATOM 353 CG LYS A 27 1.177 5.725 1.965 1.00 0.00 C ATOM 354 CD LYS A 27 0.214 6.856 2.285 1.00 0.00 C ATOM 355 CE LYS A 27 -0.796 6.428 3.339 1.00 0.00 C ATOM 356 NZ LYS A 27 -2.086 7.156 3.206 1.00 0.00 N ATOM 0 H LYS A 27 -0.299 1.871 1.522 1.00 0.00 H new ATOM 0 HA LYS A 27 2.051 3.373 0.514 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.086 4.837 0.365 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.452 4.352 1.961 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.690 5.408 2.873 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.942 6.076 1.273 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.771 7.723 2.640 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.308 7.162 1.378 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.975 5.356 3.255 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.381 6.605 4.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.489 7.323 4.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.923 8.068 2.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.749 6.587 2.642 1.00 0.00 H new ATOM 370 N ARG A 28 3.210 2.740 2.573 1.00 0.00 N ATOM 371 CA ARG A 28 3.948 2.419 3.789 1.00 0.00 C ATOM 372 C ARG A 28 4.772 3.607 4.240 1.00 0.00 C ATOM 373 O ARG A 28 5.351 4.314 3.419 1.00 0.00 O ATOM 374 CB ARG A 28 4.867 1.213 3.586 1.00 0.00 C ATOM 375 CG ARG A 28 5.955 1.429 2.544 1.00 0.00 C ATOM 376 CD ARG A 28 6.946 0.281 2.538 1.00 0.00 C ATOM 377 NE ARG A 28 7.619 0.140 3.829 1.00 0.00 N ATOM 378 CZ ARG A 28 8.492 -0.824 4.114 1.00 0.00 C ATOM 379 NH1 ARG A 28 8.797 -1.741 3.200 1.00 0.00 N ATOM 380 NH2 ARG A 28 9.055 -0.871 5.316 1.00 0.00 N ATOM 0 H ARG A 28 3.790 2.815 1.737 1.00 0.00 H new ATOM 0 HA ARG A 28 3.215 2.171 4.557 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.335 0.962 4.538 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.263 0.355 3.292 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.502 1.527 1.557 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.478 2.363 2.749 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.427 -0.646 2.295 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.688 0.445 1.757 1.00 0.00 H new ATOM 0 HE ARG A 28 7.406 0.823 4.556 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.362 -1.707 2.278 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.466 -2.478 3.421 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.818 -0.170 6.018 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.724 -1.608 5.537 1.00 0.00 H new ATOM 394 N ASN A 29 4.817 3.818 5.549 1.00 0.00 N ATOM 395 CA ASN A 29 5.573 4.925 6.139 1.00 0.00 C ATOM 396 C ASN A 29 5.125 6.261 5.549 1.00 0.00 C ATOM 397 O ASN A 29 5.893 7.216 5.492 1.00 0.00 O ATOM 398 CB ASN A 29 7.085 4.743 5.921 1.00 0.00 C ATOM 399 CG ASN A 29 7.640 3.489 6.576 1.00 0.00 C ATOM 400 OD1 ASN A 29 7.320 2.364 6.180 1.00 0.00 O ATOM 401 ND2 ASN A 29 8.484 3.673 7.580 1.00 0.00 N ATOM 0 H ASN A 29 4.335 3.233 6.232 1.00 0.00 H new ATOM 0 HA ASN A 29 5.373 4.925 7.211 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.289 4.706 4.851 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.609 5.613 6.316 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.894 2.869 8.055 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.724 4.619 7.878 1.00 0.00 H new TER 408 ASN A 29