USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 222 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 TYR OH : rot 180:sc= 0.121 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.19 K(o=-1.1,f=-2.4!) USER MOD Set 2.1: A 2 GLN : amide:sc= -0.359 K(o=-0.66,f=-3!) USER MOD Set 2.2: A 13 TYR OH : rot 30:sc= -0.303 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0626 USER MOD Single : A 4 HIS : no HD1:sc= -0.0221 X(o=-0.022,f=-0.077) USER MOD Single : A 7 GLN : amide:sc= -0.934 X(o=-0.93,f=-1) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0599 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0287 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -34:sc= 0.718 USER MOD Single : A 24 THR OG1 : rot 8:sc= 1.26 USER MOD Single : A 26 GLN : amide:sc= -0.325 K(o=-0.33,f=-1.8!) USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-0.53,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 151:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -1.455 5.636 5.676 1.00 0.00 N ATOM 18 CA GLN A 2 -0.231 4.955 5.359 1.00 0.00 C ATOM 19 C GLN A 2 0.678 5.943 4.643 1.00 0.00 C ATOM 20 O GLN A 2 0.201 6.831 3.940 1.00 0.00 O ATOM 21 CB GLN A 2 -0.521 3.723 4.488 1.00 0.00 C ATOM 22 CG GLN A 2 0.670 2.797 4.305 1.00 0.00 C ATOM 23 CD GLN A 2 1.220 2.338 5.628 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.121 2.966 6.186 1.00 0.00 O ATOM 25 NE2 GLN A 2 0.674 1.277 6.150 1.00 0.00 N ATOM 0 HA GLN A 2 0.261 4.599 6.264 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -1.340 3.160 4.936 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.862 4.057 3.508 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.372 1.931 3.714 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.450 3.312 3.745 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -0.070 0.788 5.652 1.00 0.00 H new ATOM 0 HE22 GLN A 2 0.990 0.935 7.057 1.00 0.00 H new ATOM 34 N SER A 3 1.947 5.816 4.823 1.00 0.00 N ATOM 35 CA SER A 3 2.860 6.787 4.297 1.00 0.00 C ATOM 36 C SER A 3 3.760 6.182 3.225 1.00 0.00 C ATOM 37 O SER A 3 3.649 4.990 2.910 1.00 0.00 O ATOM 38 CB SER A 3 3.652 7.372 5.452 1.00 0.00 C ATOM 39 OG SER A 3 4.548 8.425 5.036 1.00 0.00 O ATOM 0 H SER A 3 2.384 5.048 5.332 1.00 0.00 H new ATOM 0 HA SER A 3 2.309 7.587 3.803 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.962 7.762 6.200 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.227 6.580 5.931 1.00 0.00 H new ATOM 0 HG SER A 3 5.033 8.769 5.815 1.00 0.00 H new ATOM 44 N HIS A 4 4.644 7.011 2.656 1.00 0.00 N ATOM 45 CA HIS A 4 5.550 6.589 1.599 1.00 0.00 C ATOM 46 C HIS A 4 6.408 5.434 2.085 1.00 0.00 C ATOM 47 O HIS A 4 6.869 5.446 3.227 1.00 0.00 O ATOM 48 CB HIS A 4 6.450 7.755 1.162 1.00 0.00 C ATOM 49 CG HIS A 4 7.397 7.426 0.038 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.713 7.048 0.232 1.00 0.00 N ATOM 51 CD2 HIS A 4 7.197 7.396 -1.289 1.00 0.00 C ATOM 52 CE1 HIS A 4 9.267 6.797 -0.933 1.00 0.00 C ATOM 53 NE2 HIS A 4 8.369 7.000 -1.870 1.00 0.00 N ATOM 0 H HIS A 4 4.745 7.991 2.920 1.00 0.00 H new ATOM 0 HA HIS A 4 4.957 6.265 0.743 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.819 8.589 0.856 1.00 0.00 H new ATOM 0 HB3 HIS A 4 7.029 8.092 2.022 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.279 7.640 -1.803 1.00 0.00 H new ATOM 0 HE1 HIS A 4 10.286 6.478 -1.093 1.00 0.00 H new ATOM 0 HE2 HIS A 4 8.522 6.881 -2.871 1.00 0.00 H new ATOM 62 N ALA A 5 6.570 4.436 1.210 1.00 0.00 N ATOM 63 CA ALA A 5 7.378 3.222 1.453 1.00 0.00 C ATOM 64 C ALA A 5 6.645 2.212 2.331 1.00 0.00 C ATOM 65 O ALA A 5 7.131 1.106 2.562 1.00 0.00 O ATOM 66 CB ALA A 5 8.776 3.532 1.998 1.00 0.00 C ATOM 0 H ALA A 5 6.134 4.444 0.288 1.00 0.00 H new ATOM 0 HA ALA A 5 7.524 2.761 0.476 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.320 2.601 2.156 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.317 4.151 1.282 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.688 4.065 2.945 1.00 0.00 H new ATOM 72 N GLY A 6 5.475 2.586 2.792 1.00 0.00 N ATOM 73 CA GLY A 6 4.688 1.707 3.593 1.00 0.00 C ATOM 74 C GLY A 6 3.776 0.880 2.736 1.00 0.00 C ATOM 75 O GLY A 6 3.267 1.371 1.706 1.00 0.00 O ATOM 0 H GLY A 6 5.054 3.499 2.620 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.340 1.054 4.173 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.100 2.285 4.306 1.00 0.00 H new ATOM 79 N GLN A 7 3.603 -0.374 3.109 1.00 0.00 N ATOM 80 CA GLN A 7 2.694 -1.257 2.419 1.00 0.00 C ATOM 81 C GLN A 7 1.279 -0.797 2.687 1.00 0.00 C ATOM 82 O GLN A 7 0.819 -0.826 3.825 1.00 0.00 O ATOM 83 CB GLN A 7 2.895 -2.713 2.867 1.00 0.00 C ATOM 84 CG GLN A 7 2.002 -3.732 2.159 1.00 0.00 C ATOM 85 CD GLN A 7 2.332 -5.161 2.557 1.00 0.00 C ATOM 86 OE1 GLN A 7 3.456 -5.473 2.900 1.00 0.00 O ATOM 87 NE2 GLN A 7 1.372 -6.037 2.491 1.00 0.00 N ATOM 0 H GLN A 7 4.089 -0.804 3.896 1.00 0.00 H new ATOM 0 HA GLN A 7 2.892 -1.222 1.348 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.937 -2.988 2.703 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.714 -2.776 3.940 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.958 -3.523 2.394 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.114 -3.622 1.080 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.438 -5.749 2.200 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.554 -7.012 2.730 1.00 0.00 H new ATOM 96 N CYS A 8 0.625 -0.341 1.660 1.00 0.00 N ATOM 97 CA CYS A 8 -0.704 0.207 1.782 1.00 0.00 C ATOM 98 C CYS A 8 -1.778 -0.846 1.704 1.00 0.00 C ATOM 99 O CYS A 8 -2.715 -0.815 2.460 1.00 0.00 O ATOM 100 CB CYS A 8 -0.930 1.290 0.737 1.00 0.00 C ATOM 101 SG CYS A 8 -0.534 0.773 -0.971 1.00 0.00 S ATOM 0 H CYS A 8 0.994 -0.336 0.709 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.776 0.650 2.775 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.972 1.607 0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.323 2.159 0.992 1.00 0.00 H new ATOM 106 N GLY A 9 -1.636 -1.805 0.822 1.00 0.00 N ATOM 107 CA GLY A 9 -2.693 -2.765 0.703 1.00 0.00 C ATOM 108 C GLY A 9 -2.469 -3.777 -0.364 1.00 0.00 C ATOM 109 O GLY A 9 -2.778 -3.548 -1.531 1.00 0.00 O ATOM 0 H GLY A 9 -0.835 -1.936 0.204 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.814 -3.278 1.657 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.627 -2.240 0.502 1.00 0.00 H new ATOM 113 N GLY A 10 -1.906 -4.869 0.015 1.00 0.00 N ATOM 114 CA GLY A 10 -1.735 -5.962 -0.884 1.00 0.00 C ATOM 115 C GLY A 10 -2.620 -7.067 -0.420 1.00 0.00 C ATOM 116 O GLY A 10 -3.256 -6.921 0.638 1.00 0.00 O ATOM 0 H GLY A 10 -1.550 -5.033 0.957 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.993 -5.666 -1.901 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.694 -6.286 -0.900 1.00 0.00 H new ATOM 120 N ILE A 11 -2.700 -8.142 -1.164 1.00 0.00 N ATOM 121 CA ILE A 11 -3.527 -9.274 -0.766 1.00 0.00 C ATOM 122 C ILE A 11 -3.031 -9.822 0.579 1.00 0.00 C ATOM 123 O ILE A 11 -1.894 -10.286 0.686 1.00 0.00 O ATOM 124 CB ILE A 11 -3.507 -10.403 -1.837 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.973 -9.857 -3.200 1.00 0.00 C ATOM 126 CG2 ILE A 11 -4.395 -11.569 -1.398 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.928 -10.872 -4.327 1.00 0.00 C ATOM 0 H ILE A 11 -2.207 -8.265 -2.048 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.555 -8.926 -0.669 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.484 -10.766 -1.940 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.993 -9.487 -3.100 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.350 -9.004 -3.469 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.371 -12.351 -2.157 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.029 -11.970 -0.453 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.419 -11.218 -1.271 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.272 -10.406 -5.250 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.905 -11.225 -4.458 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.575 -11.715 -4.083 1.00 0.00 H new ATOM 139 N GLY A 12 -3.845 -9.683 1.604 1.00 0.00 N ATOM 140 CA GLY A 12 -3.489 -10.175 2.907 1.00 0.00 C ATOM 141 C GLY A 12 -3.298 -9.055 3.908 1.00 0.00 C ATOM 142 O GLY A 12 -3.400 -9.268 5.124 1.00 0.00 O ATOM 0 H GLY A 12 -4.758 -9.232 1.554 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.267 -10.850 3.264 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.570 -10.757 2.835 1.00 0.00 H new ATOM 146 N TYR A 13 -3.071 -7.856 3.416 1.00 0.00 N ATOM 147 CA TYR A 13 -2.808 -6.726 4.281 1.00 0.00 C ATOM 148 C TYR A 13 -4.116 -6.154 4.823 1.00 0.00 C ATOM 149 O TYR A 13 -4.966 -5.698 4.069 1.00 0.00 O ATOM 150 CB TYR A 13 -1.995 -5.656 3.545 1.00 0.00 C ATOM 151 CG TYR A 13 -1.549 -4.519 4.432 1.00 0.00 C ATOM 152 CD1 TYR A 13 -0.464 -4.670 5.282 1.00 0.00 C ATOM 153 CD2 TYR A 13 -2.207 -3.301 4.424 1.00 0.00 C ATOM 154 CE1 TYR A 13 -0.057 -3.645 6.103 1.00 0.00 C ATOM 155 CE2 TYR A 13 -1.800 -2.268 5.239 1.00 0.00 C ATOM 156 CZ TYR A 13 -0.726 -2.447 6.077 1.00 0.00 C ATOM 157 OH TYR A 13 -0.324 -1.429 6.902 1.00 0.00 O ATOM 0 H TYR A 13 -3.063 -7.638 2.420 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.213 -7.068 5.128 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.117 -6.122 3.098 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.594 -5.255 2.728 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.070 -5.608 5.299 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.053 -3.159 3.768 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.785 -3.782 6.765 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.322 -1.323 5.219 1.00 0.00 H new ATOM 0 HH TYR A 13 0.640 -1.499 7.062 1.00 0.00 H new ATOM 167 N SER A 14 -4.254 -6.178 6.122 1.00 0.00 N ATOM 168 CA SER A 14 -5.471 -5.770 6.792 1.00 0.00 C ATOM 169 C SER A 14 -5.373 -4.366 7.419 1.00 0.00 C ATOM 170 O SER A 14 -6.297 -3.923 8.100 1.00 0.00 O ATOM 171 CB SER A 14 -5.726 -6.800 7.871 1.00 0.00 C ATOM 172 OG SER A 14 -4.515 -7.038 8.597 1.00 0.00 O ATOM 0 H SER A 14 -3.517 -6.485 6.757 1.00 0.00 H new ATOM 0 HA SER A 14 -6.283 -5.714 6.067 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.505 -6.449 8.547 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.084 -7.728 7.426 1.00 0.00 H new ATOM 0 HG SER A 14 -4.679 -7.704 9.297 1.00 0.00 H new ATOM 178 N GLY A 15 -4.278 -3.679 7.177 1.00 0.00 N ATOM 179 CA GLY A 15 -4.055 -2.386 7.812 1.00 0.00 C ATOM 180 C GLY A 15 -4.644 -1.220 7.027 1.00 0.00 C ATOM 181 O GLY A 15 -5.569 -1.414 6.228 1.00 0.00 O ATOM 0 H GLY A 15 -3.531 -3.985 6.553 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.491 -2.400 8.811 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.983 -2.229 7.934 1.00 0.00 H new ATOM 185 N PRO A 16 -4.129 0.007 7.227 1.00 0.00 N ATOM 186 CA PRO A 16 -4.626 1.193 6.533 1.00 0.00 C ATOM 187 C PRO A 16 -4.254 1.181 5.051 1.00 0.00 C ATOM 188 O PRO A 16 -3.080 1.282 4.687 1.00 0.00 O ATOM 189 CB PRO A 16 -3.939 2.356 7.257 1.00 0.00 C ATOM 190 CG PRO A 16 -2.691 1.768 7.817 1.00 0.00 C ATOM 191 CD PRO A 16 -3.009 0.333 8.139 1.00 0.00 C ATOM 0 HA PRO A 16 -5.714 1.257 6.557 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.718 3.174 6.572 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.573 2.762 8.045 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.874 1.834 7.099 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.374 2.306 8.710 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.150 -0.316 7.966 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.295 0.211 9.184 1.00 0.00 H new ATOM 199 N THR A 17 -5.257 1.063 4.214 1.00 0.00 N ATOM 200 CA THR A 17 -5.064 0.980 2.789 1.00 0.00 C ATOM 201 C THR A 17 -5.052 2.362 2.135 1.00 0.00 C ATOM 202 O THR A 17 -4.833 2.501 0.923 1.00 0.00 O ATOM 203 CB THR A 17 -6.151 0.077 2.164 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.448 0.462 2.673 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.897 -1.389 2.500 1.00 0.00 C ATOM 0 H THR A 17 -6.234 1.022 4.505 1.00 0.00 H new ATOM 0 HA THR A 17 -4.086 0.536 2.604 1.00 0.00 H new ATOM 0 HB THR A 17 -6.121 0.199 1.081 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.138 -0.109 2.276 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.675 -2.006 2.049 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.925 -1.689 2.109 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.910 -1.522 3.582 1.00 0.00 H new ATOM 213 N VAL A 18 -5.284 3.376 2.938 1.00 0.00 N ATOM 214 CA VAL A 18 -5.303 4.740 2.468 1.00 0.00 C ATOM 215 C VAL A 18 -3.968 5.436 2.758 1.00 0.00 C ATOM 216 O VAL A 18 -3.527 5.523 3.908 1.00 0.00 O ATOM 217 CB VAL A 18 -6.514 5.546 3.055 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.576 5.459 4.583 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.479 7.004 2.599 1.00 0.00 C ATOM 0 H VAL A 18 -5.465 3.276 3.937 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.439 4.713 1.387 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.421 5.085 2.664 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.430 6.032 4.946 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.684 4.417 4.884 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.659 5.867 5.008 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.330 7.538 3.021 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.554 7.469 2.939 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.528 7.046 1.511 1.00 0.00 H new ATOM 229 N CYS A 19 -3.332 5.893 1.722 1.00 0.00 N ATOM 230 CA CYS A 19 -2.068 6.584 1.822 1.00 0.00 C ATOM 231 C CYS A 19 -2.291 8.067 2.089 1.00 0.00 C ATOM 232 O CYS A 19 -3.418 8.577 1.947 1.00 0.00 O ATOM 233 CB CYS A 19 -1.274 6.416 0.520 1.00 0.00 C ATOM 234 SG CYS A 19 -0.969 4.688 0.046 1.00 0.00 S ATOM 0 H CYS A 19 -3.676 5.798 0.766 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.505 6.154 2.651 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.813 6.912 -0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.316 6.926 0.624 1.00 0.00 H new ATOM 239 N ALA A 20 -1.251 8.738 2.513 1.00 0.00 N ATOM 240 CA ALA A 20 -1.273 10.167 2.706 1.00 0.00 C ATOM 241 C ALA A 20 -1.435 10.860 1.349 1.00 0.00 C ATOM 242 O ALA A 20 -0.953 10.346 0.321 1.00 0.00 O ATOM 243 CB ALA A 20 0.021 10.608 3.371 1.00 0.00 C ATOM 0 H ALA A 20 -0.355 8.304 2.737 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.111 10.441 3.347 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.005 11.688 3.517 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.121 10.112 4.337 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.866 10.340 2.737 1.00 0.00 H new ATOM 249 N SER A 21 -2.132 11.983 1.323 1.00 0.00 N ATOM 250 CA SER A 21 -2.301 12.727 0.094 1.00 0.00 C ATOM 251 C SER A 21 -0.934 13.186 -0.424 1.00 0.00 C ATOM 252 O SER A 21 -0.129 13.746 0.326 1.00 0.00 O ATOM 253 CB SER A 21 -3.245 13.909 0.308 1.00 0.00 C ATOM 254 OG SER A 21 -4.512 13.458 0.789 1.00 0.00 O ATOM 0 H SER A 21 -2.587 12.396 2.137 1.00 0.00 H new ATOM 0 HA SER A 21 -2.753 12.081 -0.659 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.807 14.607 1.021 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.377 14.451 -0.629 1.00 0.00 H new ATOM 0 HG SER A 21 -5.104 14.227 0.922 1.00 0.00 H new ATOM 260 N GLY A 22 -0.684 12.941 -1.685 1.00 0.00 N ATOM 261 CA GLY A 22 0.617 13.199 -2.251 1.00 0.00 C ATOM 262 C GLY A 22 1.297 11.897 -2.627 1.00 0.00 C ATOM 263 O GLY A 22 2.299 11.882 -3.338 1.00 0.00 O ATOM 0 H GLY A 22 -1.366 12.562 -2.342 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.518 13.833 -3.132 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.231 13.744 -1.534 1.00 0.00 H new ATOM 267 N THR A 23 0.747 10.799 -2.148 1.00 0.00 N ATOM 268 CA THR A 23 1.230 9.487 -2.509 1.00 0.00 C ATOM 269 C THR A 23 0.053 8.656 -3.003 1.00 0.00 C ATOM 270 O THR A 23 -1.110 8.968 -2.676 1.00 0.00 O ATOM 271 CB THR A 23 1.933 8.756 -1.318 1.00 0.00 C ATOM 272 OG1 THR A 23 1.053 8.642 -0.188 1.00 0.00 O ATOM 273 CG2 THR A 23 3.207 9.474 -0.894 1.00 0.00 C ATOM 0 H THR A 23 -0.042 10.794 -1.502 1.00 0.00 H new ATOM 0 HA THR A 23 1.979 9.606 -3.292 1.00 0.00 H new ATOM 0 HB THR A 23 2.194 7.758 -1.670 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.474 9.431 -0.143 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.668 8.938 -0.065 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.901 9.510 -1.734 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.965 10.489 -0.580 1.00 0.00 H new ATOM 281 N THR A 24 0.308 7.667 -3.812 1.00 0.00 N ATOM 282 CA THR A 24 -0.741 6.800 -4.278 1.00 0.00 C ATOM 283 C THR A 24 -0.440 5.373 -3.863 1.00 0.00 C ATOM 284 O THR A 24 0.725 4.986 -3.815 1.00 0.00 O ATOM 285 CB THR A 24 -0.927 6.888 -5.829 1.00 0.00 C ATOM 286 OG1 THR A 24 0.326 6.692 -6.523 1.00 0.00 O ATOM 287 CG2 THR A 24 -1.523 8.225 -6.244 1.00 0.00 C ATOM 0 H THR A 24 1.237 7.439 -4.165 1.00 0.00 H new ATOM 0 HA THR A 24 -1.676 7.126 -3.823 1.00 0.00 H new ATOM 0 HB THR A 24 -1.616 6.090 -6.106 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.014 6.411 -5.884 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.638 8.251 -7.328 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.497 8.351 -5.772 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.861 9.032 -5.930 1.00 0.00 H new ATOM 295 N CYS A 25 -1.458 4.616 -3.512 1.00 0.00 N ATOM 296 CA CYS A 25 -1.260 3.219 -3.172 1.00 0.00 C ATOM 297 C CYS A 25 -1.017 2.458 -4.455 1.00 0.00 C ATOM 298 O CYS A 25 -1.947 2.201 -5.228 1.00 0.00 O ATOM 299 CB CYS A 25 -2.476 2.643 -2.410 1.00 0.00 C ATOM 300 SG CYS A 25 -2.316 0.877 -1.933 1.00 0.00 S ATOM 0 H CYS A 25 -2.424 4.939 -3.454 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.402 3.122 -2.507 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.637 3.235 -1.509 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.365 2.759 -3.031 1.00 0.00 H new ATOM 305 N GLN A 26 0.228 2.186 -4.742 1.00 0.00 N ATOM 306 CA GLN A 26 0.564 1.515 -5.953 1.00 0.00 C ATOM 307 C GLN A 26 0.750 0.053 -5.688 1.00 0.00 C ATOM 308 O GLN A 26 1.596 -0.341 -4.869 1.00 0.00 O ATOM 309 CB GLN A 26 1.815 2.105 -6.603 1.00 0.00 C ATOM 310 CG GLN A 26 1.747 3.607 -6.838 1.00 0.00 C ATOM 311 CD GLN A 26 2.813 4.092 -7.798 1.00 0.00 C ATOM 312 OE1 GLN A 26 3.213 3.369 -8.708 1.00 0.00 O ATOM 313 NE2 GLN A 26 3.274 5.300 -7.618 1.00 0.00 N ATOM 0 H GLN A 26 1.022 2.422 -4.147 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.259 1.654 -6.654 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.676 1.886 -5.972 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.984 1.607 -7.557 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.764 3.866 -7.231 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.857 4.126 -5.886 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.919 5.872 -6.852 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.989 5.671 -8.243 1.00 0.00 H new ATOM 322 N VAL A 27 -0.051 -0.746 -6.337 1.00 0.00 N ATOM 323 CA VAL A 27 0.033 -2.175 -6.218 1.00 0.00 C ATOM 324 C VAL A 27 1.201 -2.645 -7.063 1.00 0.00 C ATOM 325 O VAL A 27 1.089 -2.796 -8.290 1.00 0.00 O ATOM 326 CB VAL A 27 -1.282 -2.868 -6.677 1.00 0.00 C ATOM 327 CG1 VAL A 27 -1.226 -4.373 -6.454 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.486 -2.263 -5.966 1.00 0.00 C ATOM 0 H VAL A 27 -0.785 -0.422 -6.967 1.00 0.00 H new ATOM 0 HA VAL A 27 0.182 -2.443 -5.172 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.390 -2.696 -7.748 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.161 -4.825 -6.786 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.397 -4.795 -7.023 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.080 -4.578 -5.394 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.395 -2.762 -6.301 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.376 -2.394 -4.889 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.549 -1.200 -6.198 1.00 0.00 H new ATOM 338 N LEU A 28 2.334 -2.774 -6.426 1.00 0.00 N ATOM 339 CA LEU A 28 3.551 -3.166 -7.087 1.00 0.00 C ATOM 340 C LEU A 28 3.496 -4.648 -7.387 1.00 0.00 C ATOM 341 O LEU A 28 3.375 -5.069 -8.537 1.00 0.00 O ATOM 342 CB LEU A 28 4.769 -2.821 -6.202 1.00 0.00 C ATOM 343 CG LEU A 28 4.926 -1.343 -5.807 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.152 -1.148 -4.943 1.00 0.00 C ATOM 345 CD2 LEU A 28 4.997 -0.447 -7.036 1.00 0.00 C ATOM 0 H LEU A 28 2.440 -2.609 -5.425 1.00 0.00 H new ATOM 0 HA LEU A 28 3.656 -2.622 -8.025 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.708 -3.415 -5.290 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.672 -3.133 -6.726 1.00 0.00 H new ATOM 0 HG LEU A 28 4.045 -1.059 -5.232 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.244 -0.096 -4.675 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.057 -1.746 -4.037 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.039 -1.461 -5.494 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.108 0.591 -6.723 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.852 -0.735 -7.647 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.082 -0.555 -7.618 1.00 0.00 H new ATOM 357 N ASN A 29 3.589 -5.424 -6.355 1.00 0.00 N ATOM 358 CA ASN A 29 3.429 -6.849 -6.446 1.00 0.00 C ATOM 359 C ASN A 29 1.979 -7.136 -6.096 1.00 0.00 C ATOM 360 O ASN A 29 1.314 -6.250 -5.574 1.00 0.00 O ATOM 361 CB ASN A 29 4.395 -7.581 -5.490 1.00 0.00 C ATOM 362 CG ASN A 29 5.865 -7.366 -5.835 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.504 -6.409 -5.195 1.00 0.00 O flip ATOM 364 ND2 ASN A 29 6.433 -8.087 -6.665 1.00 0.00 N flip ATOM 0 H ASN A 29 3.780 -5.087 -5.412 1.00 0.00 H new ATOM 0 HA ASN A 29 3.667 -7.209 -7.447 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.215 -7.239 -4.471 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.177 -8.649 -5.511 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.912 -8.821 -7.145 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.423 -7.948 -6.869 1.00 0.00 H new ATOM 371 N PRO A 30 1.434 -8.334 -6.357 1.00 0.00 N ATOM 372 CA PRO A 30 0.039 -8.635 -6.000 1.00 0.00 C ATOM 373 C PRO A 30 -0.170 -8.584 -4.486 1.00 0.00 C ATOM 374 O PRO A 30 -1.253 -8.235 -3.996 1.00 0.00 O ATOM 375 CB PRO A 30 -0.170 -10.064 -6.521 1.00 0.00 C ATOM 376 CG PRO A 30 0.898 -10.250 -7.543 1.00 0.00 C ATOM 377 CD PRO A 30 2.073 -9.475 -7.039 1.00 0.00 C ATOM 0 HA PRO A 30 -0.662 -7.916 -6.424 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.082 -10.796 -5.718 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.162 -10.186 -6.957 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.146 -11.304 -7.664 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.576 -9.885 -8.518 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.685 -10.064 -6.357 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.723 -9.150 -7.851 1.00 0.00 H new ATOM 385 N TYR A 31 0.872 -8.911 -3.748 1.00 0.00 N ATOM 386 CA TYR A 31 0.787 -8.903 -2.313 1.00 0.00 C ATOM 387 C TYR A 31 1.465 -7.673 -1.721 1.00 0.00 C ATOM 388 O TYR A 31 1.108 -7.231 -0.626 1.00 0.00 O ATOM 389 CB TYR A 31 1.412 -10.186 -1.738 1.00 0.00 C ATOM 390 CG TYR A 31 0.669 -11.458 -2.103 1.00 0.00 C ATOM 391 CD1 TYR A 31 -0.147 -12.090 -1.180 1.00 0.00 C ATOM 392 CD2 TYR A 31 0.770 -12.016 -3.373 1.00 0.00 C ATOM 393 CE1 TYR A 31 -0.837 -13.239 -1.503 1.00 0.00 C ATOM 394 CE2 TYR A 31 0.088 -13.163 -3.706 1.00 0.00 C ATOM 395 CZ TYR A 31 -0.721 -13.770 -2.765 1.00 0.00 C ATOM 396 OH TYR A 31 -1.420 -14.917 -3.088 1.00 0.00 O ATOM 0 H TYR A 31 1.781 -9.184 -4.122 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.267 -8.865 -2.039 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.440 -10.265 -2.091 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.453 -10.102 -0.652 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.245 -11.675 -0.188 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.396 -11.539 -4.112 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.466 -13.719 -0.768 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.184 -13.586 -4.695 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.232 -15.164 -4.018 1.00 0.00 H new ATOM 406 N TYR A 32 2.425 -7.102 -2.418 1.00 0.00 N ATOM 407 CA TYR A 32 3.071 -5.919 -1.899 1.00 0.00 C ATOM 408 C TYR A 32 2.629 -4.667 -2.645 1.00 0.00 C ATOM 409 O TYR A 32 2.960 -4.489 -3.818 1.00 0.00 O ATOM 410 CB TYR A 32 4.597 -6.051 -1.915 1.00 0.00 C ATOM 411 CG TYR A 32 5.298 -4.987 -1.097 1.00 0.00 C ATOM 412 CD1 TYR A 32 5.765 -3.811 -1.673 1.00 0.00 C ATOM 413 CD2 TYR A 32 5.474 -5.159 0.267 1.00 0.00 C ATOM 414 CE1 TYR A 32 6.387 -2.847 -0.906 1.00 0.00 C ATOM 415 CE2 TYR A 32 6.095 -4.200 1.036 1.00 0.00 C ATOM 416 CZ TYR A 32 6.548 -3.049 0.448 1.00 0.00 C ATOM 417 OH TYR A 32 7.160 -2.085 1.220 1.00 0.00 O ATOM 0 H TYR A 32 2.767 -7.428 -3.322 1.00 0.00 H new ATOM 0 HA TYR A 32 2.758 -5.818 -0.860 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.874 -7.034 -1.534 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.949 -5.998 -2.945 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.639 -3.650 -2.734 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.117 -6.064 0.736 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.746 -1.938 -1.365 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.224 -4.355 2.097 1.00 0.00 H new ATOM 0 HH TYR A 32 7.192 -2.385 2.153 1.00 0.00 H new ATOM 427 N SER A 33 1.953 -3.798 -1.965 1.00 0.00 N ATOM 428 CA SER A 33 1.542 -2.537 -2.525 1.00 0.00 C ATOM 429 C SER A 33 2.150 -1.465 -1.657 1.00 0.00 C ATOM 430 O SER A 33 2.183 -1.629 -0.444 1.00 0.00 O ATOM 431 CB SER A 33 0.029 -2.439 -2.513 1.00 0.00 C ATOM 432 OG SER A 33 -0.549 -3.586 -3.111 1.00 0.00 O ATOM 0 H SER A 33 1.665 -3.938 -0.997 1.00 0.00 H new ATOM 0 HA SER A 33 1.870 -2.431 -3.559 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.326 -2.339 -1.487 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.287 -1.544 -3.049 1.00 0.00 H new ATOM 0 HG SER A 33 -1.430 -3.753 -2.715 1.00 0.00 H new ATOM 438 N GLN A 34 2.611 -0.400 -2.236 1.00 0.00 N ATOM 439 CA GLN A 34 3.346 0.596 -1.496 1.00 0.00 C ATOM 440 C GLN A 34 2.891 2.001 -1.869 1.00 0.00 C ATOM 441 O GLN A 34 2.568 2.266 -3.034 1.00 0.00 O ATOM 442 CB GLN A 34 4.838 0.381 -1.777 1.00 0.00 C ATOM 443 CG GLN A 34 5.787 1.368 -1.146 1.00 0.00 C ATOM 444 CD GLN A 34 7.232 0.977 -1.382 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.839 1.345 -2.387 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.795 0.232 -0.473 1.00 0.00 N ATOM 0 H GLN A 34 2.493 -0.191 -3.227 1.00 0.00 H new ATOM 0 HA GLN A 34 3.159 0.492 -0.427 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.109 -0.619 -1.438 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.989 0.403 -2.856 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.606 2.362 -1.556 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.595 1.425 -0.075 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.265 -0.057 0.349 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.765 -0.062 -0.584 1.00 0.00 H new ATOM 455 N CYS A 35 2.810 2.872 -0.880 1.00 0.00 N ATOM 456 CA CYS A 35 2.438 4.257 -1.109 1.00 0.00 C ATOM 457 C CYS A 35 3.579 5.008 -1.773 1.00 0.00 C ATOM 458 O CYS A 35 4.655 5.228 -1.161 1.00 0.00 O ATOM 459 CB CYS A 35 2.054 4.952 0.193 1.00 0.00 C ATOM 460 SG CYS A 35 0.690 4.166 1.093 1.00 0.00 S ATOM 0 H CYS A 35 2.998 2.643 0.096 1.00 0.00 H new ATOM 0 HA CYS A 35 1.570 4.261 -1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.928 4.987 0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.780 5.984 -0.028 1.00 0.00 H new ATOM 465 N LEU A 36 3.358 5.366 -3.006 1.00 0.00 N ATOM 466 CA LEU A 36 4.295 6.078 -3.819 1.00 0.00 C ATOM 467 C LEU A 36 3.529 7.169 -4.527 1.00 0.00 C ATOM 468 O LEU A 36 2.613 6.845 -5.302 1.00 0.00 O ATOM 469 CB LEU A 36 4.943 5.135 -4.847 1.00 0.00 C ATOM 470 CG LEU A 36 5.715 3.928 -4.297 1.00 0.00 C ATOM 471 CD1 LEU A 36 6.159 3.027 -5.430 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.923 4.382 -3.499 1.00 0.00 C ATOM 473 OXT LEU A 36 3.804 8.356 -4.315 1.00 0.00 O ATOM 0 H LEU A 36 2.484 5.160 -3.489 1.00 0.00 H new ATOM 0 HA LEU A 36 5.094 6.496 -3.206 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.159 4.763 -5.507 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.625 5.722 -5.462 1.00 0.00 H new ATOM 0 HG LEU A 36 5.049 3.371 -3.638 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.705 2.175 -5.025 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.285 2.671 -5.976 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.807 3.585 -6.106 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.456 3.511 -3.118 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.587 4.961 -4.141 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.596 5.001 -2.663 1.00 0.00 H new