USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 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 21:sc= 1.16 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.322 K(o=0.84,f=-0.4) USER MOD Single : A 2 GLN : amide:sc= -0.147 K(o=-0.15,f=-4.5!) USER MOD Single : A 3 SER OG : rot 180:sc= -0.0135 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 GLN : amide:sc= -1.3 X(o=-1.3,f=-1.4) USER MOD Single : A 13 TYR OH : rot -166:sc= 1.2 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0425 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -26:sc= 0.845 USER MOD Single : A 24 THR OG1 : rot 19:sc= 1.18 USER MOD Single : A 26 GLN : amide:sc= 0.155 K(o=0.15,f=-1.1) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 153:sc= 0.916 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -1.048 4.967 5.697 1.00 0.00 N ATOM 18 CA GLN A 2 0.220 4.468 5.231 1.00 0.00 C ATOM 19 C GLN A 2 1.016 5.615 4.617 1.00 0.00 C ATOM 20 O GLN A 2 0.480 6.427 3.860 1.00 0.00 O ATOM 21 CB GLN A 2 0.041 3.297 4.255 1.00 0.00 C ATOM 22 CG GLN A 2 1.350 2.610 3.863 1.00 0.00 C ATOM 23 CD GLN A 2 2.120 2.104 5.064 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.949 2.824 5.642 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.878 0.886 5.447 1.00 0.00 N ATOM 0 HA GLN A 2 0.782 4.071 6.076 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.624 2.560 4.706 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.451 3.661 3.353 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.133 1.775 3.196 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.972 3.310 3.305 1.00 0.00 H new ATOM 0 HE21 GLN A 2 1.190 0.322 4.949 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.376 0.494 6.246 1.00 0.00 H new ATOM 34 N SER A 3 2.261 5.689 4.973 1.00 0.00 N ATOM 35 CA SER A 3 3.120 6.765 4.556 1.00 0.00 C ATOM 36 C SER A 3 3.854 6.394 3.263 1.00 0.00 C ATOM 37 O SER A 3 3.636 5.310 2.699 1.00 0.00 O ATOM 38 CB SER A 3 4.108 7.071 5.688 1.00 0.00 C ATOM 39 OG SER A 3 4.939 8.233 5.405 1.00 0.00 O ATOM 0 H SER A 3 2.719 4.999 5.568 1.00 0.00 H new ATOM 0 HA SER A 3 2.527 7.656 4.348 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.555 7.240 6.612 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.747 6.203 5.853 1.00 0.00 H new ATOM 0 HG SER A 3 5.550 8.389 6.155 1.00 0.00 H new ATOM 44 N HIS A 4 4.711 7.295 2.796 1.00 0.00 N ATOM 45 CA HIS A 4 5.481 7.092 1.590 1.00 0.00 C ATOM 46 C HIS A 4 6.413 5.908 1.793 1.00 0.00 C ATOM 47 O HIS A 4 7.279 5.940 2.673 1.00 0.00 O ATOM 48 CB HIS A 4 6.275 8.363 1.242 1.00 0.00 C ATOM 49 CG HIS A 4 6.990 8.301 -0.080 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.334 8.528 -0.226 1.00 0.00 N ATOM 51 CD2 HIS A 4 6.523 8.053 -1.323 1.00 0.00 C ATOM 52 CE1 HIS A 4 8.659 8.421 -1.493 1.00 0.00 C ATOM 53 NE2 HIS A 4 7.577 8.132 -2.174 1.00 0.00 N ATOM 0 H HIS A 4 4.887 8.190 3.252 1.00 0.00 H new ATOM 0 HA HIS A 4 4.811 6.881 0.757 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.593 9.213 1.234 1.00 0.00 H new ATOM 0 HB3 HIS A 4 7.006 8.548 2.029 1.00 0.00 H new ATOM 0 HD2 HIS A 4 5.500 7.833 -1.590 1.00 0.00 H new ATOM 0 HE1 HIS A 4 9.649 8.549 -1.904 1.00 0.00 H new ATOM 0 HE2 HIS A 4 7.534 7.989 -3.183 1.00 0.00 H new ATOM 62 N ALA A 5 6.209 4.886 0.977 1.00 0.00 N ATOM 63 CA ALA A 5 6.902 3.604 1.064 1.00 0.00 C ATOM 64 C ALA A 5 6.427 2.803 2.271 1.00 0.00 C ATOM 65 O ALA A 5 6.909 2.971 3.401 1.00 0.00 O ATOM 66 CB ALA A 5 8.421 3.719 1.007 1.00 0.00 C ATOM 0 H ALA A 5 5.536 4.924 0.211 1.00 0.00 H new ATOM 0 HA ALA A 5 6.630 3.050 0.165 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.864 2.726 1.077 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.716 4.182 0.065 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.771 4.332 1.838 1.00 0.00 H new ATOM 72 N GLY A 6 5.431 1.998 2.020 1.00 0.00 N ATOM 73 CA GLY A 6 4.822 1.146 2.993 1.00 0.00 C ATOM 74 C GLY A 6 3.770 0.348 2.284 1.00 0.00 C ATOM 75 O GLY A 6 3.387 0.731 1.169 1.00 0.00 O ATOM 0 H GLY A 6 5.008 1.918 1.095 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.563 0.488 3.447 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.382 1.734 3.798 1.00 0.00 H new ATOM 79 N GLN A 7 3.293 -0.728 2.874 1.00 0.00 N ATOM 80 CA GLN A 7 2.294 -1.548 2.217 1.00 0.00 C ATOM 81 C GLN A 7 0.916 -0.968 2.466 1.00 0.00 C ATOM 82 O GLN A 7 0.451 -0.918 3.593 1.00 0.00 O ATOM 83 CB GLN A 7 2.386 -3.014 2.664 1.00 0.00 C ATOM 84 CG GLN A 7 1.421 -3.968 1.954 1.00 0.00 C ATOM 85 CD GLN A 7 1.673 -5.419 2.336 1.00 0.00 C ATOM 86 OE1 GLN A 7 2.792 -5.797 2.656 1.00 0.00 O ATOM 87 NE2 GLN A 7 0.661 -6.239 2.283 1.00 0.00 N ATOM 0 H GLN A 7 3.577 -1.054 3.798 1.00 0.00 H new ATOM 0 HA GLN A 7 2.483 -1.540 1.144 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.405 -3.365 2.502 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.199 -3.064 3.737 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.395 -3.700 2.205 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.525 -3.853 0.875 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.260 -5.895 2.013 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.791 -7.225 2.512 1.00 0.00 H new ATOM 96 N CYS A 8 0.308 -0.498 1.418 1.00 0.00 N ATOM 97 CA CYS A 8 -0.989 0.159 1.490 1.00 0.00 C ATOM 98 C CYS A 8 -2.146 -0.773 1.213 1.00 0.00 C ATOM 99 O CYS A 8 -3.187 -0.644 1.807 1.00 0.00 O ATOM 100 CB CYS A 8 -1.020 1.296 0.503 1.00 0.00 C ATOM 101 SG CYS A 8 -0.462 0.802 -1.168 1.00 0.00 S ATOM 0 H CYS A 8 0.691 -0.554 0.474 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.110 0.519 2.512 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.035 1.689 0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.387 2.105 0.868 1.00 0.00 H new ATOM 106 N GLY A 9 -1.982 -1.699 0.309 1.00 0.00 N ATOM 107 CA GLY A 9 -3.099 -2.539 -0.023 1.00 0.00 C ATOM 108 C GLY A 9 -2.691 -3.747 -0.771 1.00 0.00 C ATOM 109 O GLY A 9 -3.008 -3.895 -1.952 1.00 0.00 O ATOM 0 H GLY A 9 -1.116 -1.888 -0.196 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.611 -2.837 0.892 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.814 -1.970 -0.618 1.00 0.00 H new ATOM 113 N GLY A 10 -1.966 -4.583 -0.118 1.00 0.00 N ATOM 114 CA GLY A 10 -1.556 -5.814 -0.712 1.00 0.00 C ATOM 115 C GLY A 10 -2.277 -6.935 -0.040 1.00 0.00 C ATOM 116 O GLY A 10 -2.719 -6.762 1.106 1.00 0.00 O ATOM 0 H GLY A 10 -1.639 -4.439 0.838 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.776 -5.810 -1.780 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.479 -5.943 -0.609 1.00 0.00 H new ATOM 120 N ILE A 11 -2.403 -8.059 -0.710 1.00 0.00 N ATOM 121 CA ILE A 11 -3.127 -9.209 -0.180 1.00 0.00 C ATOM 122 C ILE A 11 -2.533 -9.661 1.166 1.00 0.00 C ATOM 123 O ILE A 11 -1.366 -10.058 1.242 1.00 0.00 O ATOM 124 CB ILE A 11 -3.125 -10.386 -1.197 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.736 -9.931 -2.536 1.00 0.00 C ATOM 126 CG2 ILE A 11 -3.897 -11.584 -0.638 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.688 -10.978 -3.635 1.00 0.00 C ATOM 0 H ILE A 11 -2.009 -8.209 -1.639 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.160 -8.903 -0.013 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.094 -10.694 -1.368 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.774 -9.644 -2.369 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.210 -9.039 -2.877 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.884 -12.396 -1.365 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.430 -11.918 0.288 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.928 -11.292 -0.439 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.139 -10.575 -4.542 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.651 -11.249 -3.835 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.240 -11.863 -3.319 1.00 0.00 H new ATOM 139 N GLY A 12 -3.329 -9.555 2.216 1.00 0.00 N ATOM 140 CA GLY A 12 -2.888 -9.937 3.544 1.00 0.00 C ATOM 141 C GLY A 12 -2.803 -8.747 4.479 1.00 0.00 C ATOM 142 O GLY A 12 -2.615 -8.903 5.686 1.00 0.00 O ATOM 0 H GLY A 12 -4.287 -9.206 2.173 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.577 -10.674 3.957 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.911 -10.416 3.478 1.00 0.00 H new ATOM 146 N TYR A 13 -2.937 -7.566 3.925 1.00 0.00 N ATOM 147 CA TYR A 13 -2.898 -6.343 4.704 1.00 0.00 C ATOM 148 C TYR A 13 -4.325 -5.947 5.086 1.00 0.00 C ATOM 149 O TYR A 13 -5.177 -5.749 4.217 1.00 0.00 O ATOM 150 CB TYR A 13 -2.196 -5.246 3.884 1.00 0.00 C ATOM 151 CG TYR A 13 -2.092 -3.887 4.536 1.00 0.00 C ATOM 152 CD1 TYR A 13 -1.131 -3.616 5.505 1.00 0.00 C ATOM 153 CD2 TYR A 13 -2.935 -2.867 4.154 1.00 0.00 C ATOM 154 CE1 TYR A 13 -1.028 -2.357 6.071 1.00 0.00 C ATOM 155 CE2 TYR A 13 -2.841 -1.620 4.713 1.00 0.00 C ATOM 156 CZ TYR A 13 -1.894 -1.364 5.668 1.00 0.00 C ATOM 157 OH TYR A 13 -1.795 -0.090 6.195 1.00 0.00 O ATOM 0 H TYR A 13 -3.076 -7.421 2.925 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.332 -6.487 5.625 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.189 -5.589 3.645 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.727 -5.132 2.939 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.456 -4.398 5.820 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.685 -3.054 3.399 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.277 -2.155 6.820 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.516 -0.837 4.400 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.604 0.418 5.977 1.00 0.00 H new ATOM 167 N SER A 14 -4.585 -5.858 6.364 1.00 0.00 N ATOM 168 CA SER A 14 -5.913 -5.574 6.865 1.00 0.00 C ATOM 169 C SER A 14 -6.000 -4.187 7.517 1.00 0.00 C ATOM 170 O SER A 14 -7.038 -3.811 8.079 1.00 0.00 O ATOM 171 CB SER A 14 -6.307 -6.681 7.847 1.00 0.00 C ATOM 172 OG SER A 14 -5.252 -6.933 8.781 1.00 0.00 O ATOM 0 H SER A 14 -3.882 -5.980 7.093 1.00 0.00 H new ATOM 0 HA SER A 14 -6.613 -5.556 6.030 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.211 -6.393 8.383 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.539 -7.594 7.299 1.00 0.00 H new ATOM 0 HG SER A 14 -5.525 -7.642 9.400 1.00 0.00 H new ATOM 178 N GLY A 15 -4.917 -3.438 7.446 1.00 0.00 N ATOM 179 CA GLY A 15 -4.887 -2.110 8.020 1.00 0.00 C ATOM 180 C GLY A 15 -5.493 -1.058 7.093 1.00 0.00 C ATOM 181 O GLY A 15 -6.259 -1.396 6.183 1.00 0.00 O ATOM 0 H GLY A 15 -4.048 -3.727 6.997 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.431 -2.114 8.965 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.856 -1.839 8.247 1.00 0.00 H new ATOM 185 N PRO A 16 -5.183 0.229 7.304 1.00 0.00 N ATOM 186 CA PRO A 16 -5.698 1.304 6.460 1.00 0.00 C ATOM 187 C PRO A 16 -5.028 1.303 5.105 1.00 0.00 C ATOM 188 O PRO A 16 -3.795 1.339 5.012 1.00 0.00 O ATOM 189 CB PRO A 16 -5.340 2.571 7.225 1.00 0.00 C ATOM 190 CG PRO A 16 -4.161 2.199 8.050 1.00 0.00 C ATOM 191 CD PRO A 16 -4.312 0.740 8.378 1.00 0.00 C ATOM 0 HA PRO A 16 -6.767 1.205 6.269 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.104 3.390 6.545 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.170 2.904 7.849 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.234 2.380 7.506 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.119 2.799 8.959 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.349 0.230 8.389 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.761 0.595 9.361 1.00 0.00 H new ATOM 199 N THR A 17 -5.818 1.271 4.080 1.00 0.00 N ATOM 200 CA THR A 17 -5.330 1.206 2.741 1.00 0.00 C ATOM 201 C THR A 17 -5.006 2.588 2.203 1.00 0.00 C ATOM 202 O THR A 17 -4.324 2.730 1.174 1.00 0.00 O ATOM 203 CB THR A 17 -6.375 0.523 1.853 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.658 1.132 2.091 1.00 0.00 O ATOM 205 CG2 THR A 17 -6.453 -0.969 2.165 1.00 0.00 C ATOM 0 H THR A 17 -6.835 1.290 4.151 1.00 0.00 H new ATOM 0 HA THR A 17 -4.407 0.625 2.736 1.00 0.00 H new ATOM 0 HB THR A 17 -6.089 0.643 0.808 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.334 0.703 1.526 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.201 -1.436 1.524 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.482 -1.430 1.985 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.732 -1.108 3.209 1.00 0.00 H new ATOM 213 N VAL A 18 -5.487 3.598 2.895 1.00 0.00 N ATOM 214 CA VAL A 18 -5.298 4.958 2.483 1.00 0.00 C ATOM 215 C VAL A 18 -3.865 5.436 2.765 1.00 0.00 C ATOM 216 O VAL A 18 -3.295 5.209 3.862 1.00 0.00 O ATOM 217 CB VAL A 18 -6.366 5.912 3.113 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.237 6.023 4.630 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.351 7.280 2.447 1.00 0.00 C ATOM 0 H VAL A 18 -6.019 3.492 3.759 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.444 4.992 1.403 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.339 5.459 2.921 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.003 6.698 5.012 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.364 5.038 5.079 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.251 6.413 4.884 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.105 7.918 2.909 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.367 7.734 2.570 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.570 7.170 1.385 1.00 0.00 H new ATOM 229 N CYS A 19 -3.289 6.054 1.775 1.00 0.00 N ATOM 230 CA CYS A 19 -1.959 6.587 1.854 1.00 0.00 C ATOM 231 C CYS A 19 -2.004 8.050 2.260 1.00 0.00 C ATOM 232 O CYS A 19 -3.087 8.675 2.291 1.00 0.00 O ATOM 233 CB CYS A 19 -1.261 6.459 0.499 1.00 0.00 C ATOM 234 SG CYS A 19 -1.094 4.753 -0.098 1.00 0.00 S ATOM 0 H CYS A 19 -3.739 6.205 0.872 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.403 6.022 2.603 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.817 7.037 -0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.269 6.905 0.571 1.00 0.00 H new ATOM 239 N ALA A 20 -0.860 8.582 2.607 1.00 0.00 N ATOM 240 CA ALA A 20 -0.718 9.976 2.920 1.00 0.00 C ATOM 241 C ALA A 20 -0.971 10.797 1.670 1.00 0.00 C ATOM 242 O ALA A 20 -0.580 10.386 0.558 1.00 0.00 O ATOM 243 CB ALA A 20 0.675 10.244 3.457 1.00 0.00 C ATOM 0 H ALA A 20 0.008 8.051 2.680 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.443 10.257 3.684 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.777 11.303 3.693 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.837 9.654 4.359 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.414 9.967 2.705 1.00 0.00 H new ATOM 249 N SER A 21 -1.641 11.913 1.835 1.00 0.00 N ATOM 250 CA SER A 21 -1.967 12.800 0.746 1.00 0.00 C ATOM 251 C SER A 21 -0.690 13.202 -0.002 1.00 0.00 C ATOM 252 O SER A 21 0.280 13.680 0.604 1.00 0.00 O ATOM 253 CB SER A 21 -2.715 14.028 1.291 1.00 0.00 C ATOM 254 OG SER A 21 -3.123 14.905 0.251 1.00 0.00 O ATOM 0 H SER A 21 -1.979 12.234 2.742 1.00 0.00 H new ATOM 0 HA SER A 21 -2.620 12.292 0.036 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.589 13.700 1.853 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.071 14.565 1.987 1.00 0.00 H new ATOM 0 HG SER A 21 -3.596 15.672 0.636 1.00 0.00 H new ATOM 260 N GLY A 22 -0.695 12.982 -1.296 1.00 0.00 N ATOM 261 CA GLY A 22 0.461 13.227 -2.117 1.00 0.00 C ATOM 262 C GLY A 22 1.022 11.924 -2.654 1.00 0.00 C ATOM 263 O GLY A 22 1.738 11.901 -3.661 1.00 0.00 O ATOM 0 H GLY A 22 -1.503 12.628 -1.807 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.193 13.882 -2.946 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.224 13.745 -1.535 1.00 0.00 H new ATOM 267 N THR A 23 0.692 10.834 -2.004 1.00 0.00 N ATOM 268 CA THR A 23 1.130 9.539 -2.463 1.00 0.00 C ATOM 269 C THR A 23 -0.070 8.715 -2.886 1.00 0.00 C ATOM 270 O THR A 23 -1.208 9.015 -2.483 1.00 0.00 O ATOM 271 CB THR A 23 1.973 8.769 -1.398 1.00 0.00 C ATOM 272 OG1 THR A 23 1.238 8.563 -0.184 1.00 0.00 O ATOM 273 CG2 THR A 23 3.251 9.517 -1.082 1.00 0.00 C ATOM 0 H THR A 23 0.123 10.818 -1.158 1.00 0.00 H new ATOM 0 HA THR A 23 1.787 9.703 -3.317 1.00 0.00 H new ATOM 0 HB THR A 23 2.213 7.797 -1.828 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.562 9.266 -0.088 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.823 8.962 -0.338 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.844 9.623 -1.990 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.007 10.505 -0.690 1.00 0.00 H new ATOM 281 N THR A 24 0.154 7.738 -3.720 1.00 0.00 N ATOM 282 CA THR A 24 -0.895 6.863 -4.155 1.00 0.00 C ATOM 283 C THR A 24 -0.507 5.417 -3.901 1.00 0.00 C ATOM 284 O THR A 24 0.673 5.081 -3.920 1.00 0.00 O ATOM 285 CB THR A 24 -1.220 7.083 -5.647 1.00 0.00 C ATOM 286 OG1 THR A 24 -0.004 7.136 -6.426 1.00 0.00 O ATOM 287 CG2 THR A 24 -2.025 8.361 -5.858 1.00 0.00 C ATOM 0 H THR A 24 1.070 7.527 -4.117 1.00 0.00 H new ATOM 0 HA THR A 24 -1.793 7.093 -3.581 1.00 0.00 H new ATOM 0 HB THR A 24 -1.824 6.239 -5.981 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.728 6.728 -5.918 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.237 8.486 -6.920 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.963 8.296 -5.306 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.451 9.216 -5.499 1.00 0.00 H new ATOM 295 N CYS A 25 -1.469 4.584 -3.642 1.00 0.00 N ATOM 296 CA CYS A 25 -1.206 3.189 -3.387 1.00 0.00 C ATOM 297 C CYS A 25 -0.919 2.477 -4.696 1.00 0.00 C ATOM 298 O CYS A 25 -1.833 2.190 -5.477 1.00 0.00 O ATOM 299 CB CYS A 25 -2.392 2.544 -2.665 1.00 0.00 C ATOM 300 SG CYS A 25 -2.155 0.783 -2.265 1.00 0.00 S ATOM 0 H CYS A 25 -2.454 4.844 -3.600 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.332 3.102 -2.741 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.583 3.092 -1.742 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.281 2.647 -3.287 1.00 0.00 H new ATOM 305 N GLN A 26 0.334 2.246 -4.972 1.00 0.00 N ATOM 306 CA GLN A 26 0.712 1.616 -6.199 1.00 0.00 C ATOM 307 C GLN A 26 1.016 0.153 -5.968 1.00 0.00 C ATOM 308 O GLN A 26 1.944 -0.198 -5.231 1.00 0.00 O ATOM 309 CB GLN A 26 1.895 2.332 -6.858 1.00 0.00 C ATOM 310 CG GLN A 26 1.648 3.812 -7.130 1.00 0.00 C ATOM 311 CD GLN A 26 2.708 4.437 -8.015 1.00 0.00 C ATOM 312 OE1 GLN A 26 3.288 3.771 -8.885 1.00 0.00 O ATOM 313 NE2 GLN A 26 3.003 5.689 -7.789 1.00 0.00 N ATOM 0 H GLN A 26 1.112 2.487 -4.358 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.130 1.687 -6.888 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.771 2.232 -6.217 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.130 1.834 -7.799 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.673 3.931 -7.602 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.611 4.349 -6.182 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.506 6.208 -7.065 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.731 6.148 -8.336 1.00 0.00 H new ATOM 322 N VAL A 27 0.205 -0.684 -6.560 1.00 0.00 N ATOM 323 CA VAL A 27 0.355 -2.117 -6.473 1.00 0.00 C ATOM 324 C VAL A 27 1.569 -2.522 -7.286 1.00 0.00 C ATOM 325 O VAL A 27 1.616 -2.291 -8.507 1.00 0.00 O ATOM 326 CB VAL A 27 -0.906 -2.847 -7.014 1.00 0.00 C ATOM 327 CG1 VAL A 27 -0.777 -4.360 -6.859 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.161 -2.338 -6.313 1.00 0.00 C ATOM 0 H VAL A 27 -0.591 -0.387 -7.125 1.00 0.00 H new ATOM 0 HA VAL A 27 0.482 -2.400 -5.428 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.991 -2.627 -8.078 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.674 -4.843 -7.246 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.093 -4.710 -7.415 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.657 -4.609 -5.805 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.034 -2.860 -6.705 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.079 -2.521 -5.242 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.269 -1.268 -6.491 1.00 0.00 H new ATOM 338 N LEU A 28 2.552 -3.060 -6.625 1.00 0.00 N ATOM 339 CA LEU A 28 3.773 -3.464 -7.274 1.00 0.00 C ATOM 340 C LEU A 28 3.727 -4.963 -7.472 1.00 0.00 C ATOM 341 O LEU A 28 3.627 -5.463 -8.594 1.00 0.00 O ATOM 342 CB LEU A 28 4.990 -3.061 -6.417 1.00 0.00 C ATOM 343 CG LEU A 28 5.112 -1.570 -6.065 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.342 -1.323 -5.209 1.00 0.00 C ATOM 345 CD2 LEU A 28 5.157 -0.711 -7.323 1.00 0.00 C ATOM 0 H LEU A 28 2.534 -3.233 -5.620 1.00 0.00 H new ATOM 0 HA LEU A 28 3.871 -2.968 -8.240 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.958 -3.630 -5.488 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.895 -3.363 -6.944 1.00 0.00 H new ATOM 0 HG LEU A 28 4.228 -1.286 -5.494 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.412 -0.262 -4.970 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.265 -1.899 -4.287 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.233 -1.631 -5.755 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.243 0.339 -7.044 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.017 -0.997 -7.929 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.243 -0.859 -7.898 1.00 0.00 H new ATOM 357 N ASN A 29 3.797 -5.669 -6.382 1.00 0.00 N ATOM 358 CA ASN A 29 3.655 -7.105 -6.372 1.00 0.00 C ATOM 359 C ASN A 29 2.206 -7.402 -6.051 1.00 0.00 C ATOM 360 O ASN A 29 1.507 -6.511 -5.594 1.00 0.00 O ATOM 361 CB ASN A 29 4.554 -7.743 -5.306 1.00 0.00 C ATOM 362 CG ASN A 29 6.026 -7.489 -5.510 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.497 -7.319 -6.630 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.761 -7.479 -4.438 1.00 0.00 N ATOM 0 H ASN A 29 3.956 -5.263 -5.460 1.00 0.00 H new ATOM 0 HA ASN A 29 3.948 -7.516 -7.338 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.263 -7.364 -4.326 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.380 -8.819 -5.296 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.767 -7.326 -4.511 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.332 -7.624 -3.524 1.00 0.00 H new ATOM 371 N PRO A 30 1.715 -8.638 -6.247 1.00 0.00 N ATOM 372 CA PRO A 30 0.335 -8.984 -5.879 1.00 0.00 C ATOM 373 C PRO A 30 0.100 -8.843 -4.368 1.00 0.00 C ATOM 374 O PRO A 30 -1.018 -8.593 -3.916 1.00 0.00 O ATOM 375 CB PRO A 30 0.205 -10.454 -6.305 1.00 0.00 C ATOM 376 CG PRO A 30 1.267 -10.639 -7.332 1.00 0.00 C ATOM 377 CD PRO A 30 2.405 -9.774 -6.886 1.00 0.00 C ATOM 0 HA PRO A 30 -0.395 -8.329 -6.354 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.349 -11.127 -5.459 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.784 -10.663 -6.714 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.570 -11.684 -7.400 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.914 -10.345 -8.320 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.060 -10.295 -6.188 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.023 -9.453 -7.725 1.00 0.00 H new ATOM 385 N TYR A 31 1.154 -9.003 -3.588 1.00 0.00 N ATOM 386 CA TYR A 31 1.023 -8.871 -2.157 1.00 0.00 C ATOM 387 C TYR A 31 1.611 -7.560 -1.662 1.00 0.00 C ATOM 388 O TYR A 31 1.210 -7.061 -0.622 1.00 0.00 O ATOM 389 CB TYR A 31 1.694 -10.045 -1.434 1.00 0.00 C ATOM 390 CG TYR A 31 1.087 -11.398 -1.734 1.00 0.00 C ATOM 391 CD1 TYR A 31 0.161 -11.964 -0.874 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.442 -12.108 -2.875 1.00 0.00 C ATOM 393 CE1 TYR A 31 -0.397 -13.197 -1.137 1.00 0.00 C ATOM 394 CE2 TYR A 31 0.890 -13.340 -3.150 1.00 0.00 C ATOM 395 CZ TYR A 31 -0.029 -13.882 -2.277 1.00 0.00 C ATOM 396 OH TYR A 31 -0.584 -15.116 -2.542 1.00 0.00 O ATOM 0 H TYR A 31 2.094 -9.221 -3.919 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.043 -8.877 -1.931 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.749 -10.067 -1.705 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.645 -9.869 -0.359 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.129 -11.430 0.019 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.164 -11.686 -3.559 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.118 -13.624 -0.455 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.175 -13.877 -4.043 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.221 -15.464 -3.383 1.00 0.00 H new ATOM 406 N TYR A 32 2.550 -7.000 -2.386 1.00 0.00 N ATOM 407 CA TYR A 32 3.133 -5.751 -1.954 1.00 0.00 C ATOM 408 C TYR A 32 2.649 -4.576 -2.790 1.00 0.00 C ATOM 409 O TYR A 32 2.985 -4.461 -3.975 1.00 0.00 O ATOM 410 CB TYR A 32 4.657 -5.822 -1.940 1.00 0.00 C ATOM 411 CG TYR A 32 5.324 -4.656 -1.235 1.00 0.00 C ATOM 412 CD1 TYR A 32 6.036 -3.692 -1.938 1.00 0.00 C ATOM 413 CD2 TYR A 32 5.247 -4.535 0.145 1.00 0.00 C ATOM 414 CE1 TYR A 32 6.656 -2.645 -1.278 1.00 0.00 C ATOM 415 CE2 TYR A 32 5.856 -3.494 0.808 1.00 0.00 C ATOM 416 CZ TYR A 32 6.562 -2.555 0.098 1.00 0.00 C ATOM 417 OH TYR A 32 7.181 -1.521 0.768 1.00 0.00 O ATOM 0 H TYR A 32 2.921 -7.378 -3.258 1.00 0.00 H new ATOM 0 HA TYR A 32 2.795 -5.582 -0.931 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.963 -6.749 -1.455 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.018 -5.866 -2.968 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.107 -3.760 -3.014 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.698 -5.273 0.711 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.210 -1.903 -1.835 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.779 -3.416 1.882 1.00 0.00 H new ATOM 0 HH TYR A 32 7.347 -0.781 0.147 1.00 0.00 H new ATOM 427 N SER A 33 1.923 -3.704 -2.174 1.00 0.00 N ATOM 428 CA SER A 33 1.475 -2.490 -2.794 1.00 0.00 C ATOM 429 C SER A 33 2.043 -1.368 -1.957 1.00 0.00 C ATOM 430 O SER A 33 1.974 -1.441 -0.728 1.00 0.00 O ATOM 431 CB SER A 33 -0.050 -2.452 -2.798 1.00 0.00 C ATOM 432 OG SER A 33 -0.576 -3.639 -3.369 1.00 0.00 O ATOM 0 H SER A 33 1.616 -3.812 -1.207 1.00 0.00 H new ATOM 0 HA SER A 33 1.803 -2.407 -3.830 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.419 -2.337 -1.779 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.396 -1.586 -3.362 1.00 0.00 H new ATOM 0 HG SER A 33 -1.467 -3.812 -3.001 1.00 0.00 H new ATOM 438 N GLN A 34 2.589 -0.362 -2.576 1.00 0.00 N ATOM 439 CA GLN A 34 3.309 0.650 -1.851 1.00 0.00 C ATOM 440 C GLN A 34 2.826 2.064 -2.175 1.00 0.00 C ATOM 441 O GLN A 34 2.546 2.380 -3.324 1.00 0.00 O ATOM 442 CB GLN A 34 4.802 0.482 -2.141 1.00 0.00 C ATOM 443 CG GLN A 34 5.687 1.544 -1.548 1.00 0.00 C ATOM 444 CD GLN A 34 7.149 1.205 -1.664 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.718 0.606 -0.765 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.754 1.550 -2.755 1.00 0.00 N ATOM 0 H GLN A 34 2.550 -0.218 -3.585 1.00 0.00 H new ATOM 0 HA GLN A 34 3.122 0.519 -0.785 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.123 -0.489 -1.765 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.948 0.470 -3.221 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.496 2.493 -2.049 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.431 1.681 -0.497 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.245 2.050 -3.484 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.740 1.322 -2.886 1.00 0.00 H new ATOM 455 N CYS A 35 2.709 2.894 -1.148 1.00 0.00 N ATOM 456 CA CYS A 35 2.323 4.293 -1.317 1.00 0.00 C ATOM 457 C CYS A 35 3.448 5.098 -1.944 1.00 0.00 C ATOM 458 O CYS A 35 4.503 5.330 -1.313 1.00 0.00 O ATOM 459 CB CYS A 35 1.930 4.923 0.012 1.00 0.00 C ATOM 460 SG CYS A 35 0.569 4.086 0.852 1.00 0.00 S ATOM 0 H CYS A 35 2.877 2.622 -0.179 1.00 0.00 H new ATOM 0 HA CYS A 35 1.460 4.309 -1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.799 4.930 0.670 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.652 5.963 -0.159 1.00 0.00 H new ATOM 465 N LEU A 36 3.231 5.490 -3.170 1.00 0.00 N ATOM 466 CA LEU A 36 4.134 6.279 -3.951 1.00 0.00 C ATOM 467 C LEU A 36 3.323 7.380 -4.600 1.00 0.00 C ATOM 468 O LEU A 36 2.411 7.071 -5.387 1.00 0.00 O ATOM 469 CB LEU A 36 4.829 5.421 -5.020 1.00 0.00 C ATOM 470 CG LEU A 36 5.700 4.265 -4.511 1.00 0.00 C ATOM 471 CD1 LEU A 36 6.230 3.450 -5.677 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.852 4.798 -3.666 1.00 0.00 C ATOM 473 OXT LEU A 36 3.547 8.550 -4.301 1.00 0.00 O ATOM 0 H LEU A 36 2.376 5.254 -3.673 1.00 0.00 H new ATOM 0 HA LEU A 36 4.916 6.697 -3.318 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.063 5.008 -5.676 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.452 6.075 -5.630 1.00 0.00 H new ATOM 0 HG LEU A 36 5.085 3.617 -3.886 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.846 2.634 -5.300 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.394 3.041 -6.245 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.831 4.089 -6.324 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.460 3.965 -3.313 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.467 5.466 -4.269 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.454 5.344 -2.811 1.00 0.00 H new