USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 250 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 5 GLN : amide:sc= 0.915 K(o=2.6,f=0.73) USER MOD Set 1.2: A 15 GLN : amide:sc= 1.72 K(o=2.6,f=-0.28) USER MOD Set 2.1: A 12 SER OG : rot 174:sc= 0.002 USER MOD Set 2.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -4:sc= 0.165 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.583 K(o=0.58,f=0) USER MOD Single : A 19 TYR OH : rot 90:sc= 0 USER MOD Single : B 105 HIS : no HE2:sc= 0.567 K(o=0.57,f=-1.8!) USER MOD Single : B 109 SER OG : rot 180:sc= 0 USER MOD Single : B 110 HIS : no HD1:sc= -0.182 X(o=-0.18,f=-0.021) USER MOD Single : B 116 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 15.261 22.806 8.559 1.00 0.00 N ATOM 11 CA ILE A 2 15.875 21.628 7.905 1.00 0.00 C ATOM 12 C ILE A 2 16.810 21.992 6.740 1.00 0.00 C ATOM 13 O ILE A 2 17.900 21.429 6.635 1.00 0.00 O ATOM 14 CB ILE A 2 14.776 20.614 7.498 1.00 0.00 C ATOM 15 CG1 ILE A 2 15.349 19.291 6.931 1.00 0.00 C ATOM 16 CG2 ILE A 2 13.675 21.199 6.590 1.00 0.00 C ATOM 17 CD1 ILE A 2 15.562 19.200 5.409 1.00 0.00 C ATOM 0 HA ILE A 2 16.527 21.150 8.636 1.00 0.00 H new ATOM 0 HB ILE A 2 14.280 20.370 8.438 1.00 0.00 H new ATOM 0 HG12 ILE A 2 16.307 19.105 7.416 1.00 0.00 H new ATOM 0 HG13 ILE A 2 14.680 18.482 7.225 1.00 0.00 H new ATOM 0 HG21 ILE A 2 12.948 20.422 6.354 1.00 0.00 H new ATOM 0 HG22 ILE A 2 13.176 22.019 7.106 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.123 21.570 5.668 1.00 0.00 H new ATOM 0 HD11 ILE A 2 15.967 18.220 5.156 1.00 0.00 H new ATOM 0 HD12 ILE A 2 14.609 19.341 4.899 1.00 0.00 H new ATOM 0 HD13 ILE A 2 16.261 19.974 5.093 1.00 0.00 H new ATOM 29 N VAL A 3 16.434 22.974 5.909 1.00 0.00 N ATOM 30 CA VAL A 3 17.270 23.438 4.793 1.00 0.00 C ATOM 31 C VAL A 3 18.561 24.059 5.316 1.00 0.00 C ATOM 32 O VAL A 3 19.644 23.655 4.907 1.00 0.00 O ATOM 33 CB VAL A 3 16.516 24.398 3.851 1.00 0.00 C ATOM 34 CG1 VAL A 3 17.389 24.809 2.658 1.00 0.00 C ATOM 35 CG2 VAL A 3 15.245 23.741 3.291 1.00 0.00 C ATOM 0 H VAL A 3 15.545 23.468 5.991 1.00 0.00 H new ATOM 0 HA VAL A 3 17.528 22.566 4.193 1.00 0.00 H new ATOM 0 HB VAL A 3 16.258 25.274 4.446 1.00 0.00 H new ATOM 0 HG11 VAL A 3 16.829 25.486 2.013 1.00 0.00 H new ATOM 0 HG12 VAL A 3 18.286 25.312 3.020 1.00 0.00 H new ATOM 0 HG13 VAL A 3 17.674 23.922 2.093 1.00 0.00 H new ATOM 0 HG21 VAL A 3 14.734 24.441 2.630 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.515 22.845 2.732 1.00 0.00 H new ATOM 0 HG23 VAL A 3 14.583 23.470 4.113 1.00 0.00 H new ATOM 45 N GLU A 4 18.475 24.985 6.277 1.00 0.00 N ATOM 46 CA GLU A 4 19.640 25.652 6.883 1.00 0.00 C ATOM 47 C GLU A 4 20.619 24.644 7.517 1.00 0.00 C ATOM 48 O GLU A 4 21.834 24.763 7.351 1.00 0.00 O ATOM 49 CB GLU A 4 19.163 26.646 7.952 1.00 0.00 C ATOM 50 CG GLU A 4 18.283 27.778 7.401 1.00 0.00 C ATOM 51 CD GLU A 4 17.697 28.607 8.559 1.00 0.00 C ATOM 52 OE1 GLU A 4 16.843 28.065 9.303 1.00 0.00 O ATOM 53 OE2 GLU A 4 18.071 29.794 8.728 1.00 0.00 O ATOM 0 H GLU A 4 17.584 25.299 6.663 1.00 0.00 H new ATOM 0 HA GLU A 4 20.172 26.176 6.089 1.00 0.00 H new ATOM 0 HB2 GLU A 4 18.605 26.104 8.715 1.00 0.00 H new ATOM 0 HB3 GLU A 4 20.033 27.082 8.443 1.00 0.00 H new ATOM 0 HG2 GLU A 4 18.872 28.420 6.746 1.00 0.00 H new ATOM 0 HG3 GLU A 4 17.476 27.361 6.798 1.00 0.00 H new ATOM 60 N GLN A 5 20.097 23.603 8.175 1.00 0.00 N ATOM 61 CA GLN A 5 20.888 22.582 8.867 1.00 0.00 C ATOM 62 C GLN A 5 21.858 21.815 7.947 1.00 0.00 C ATOM 63 O GLN A 5 22.893 21.345 8.421 1.00 0.00 O ATOM 64 CB GLN A 5 19.917 21.633 9.584 1.00 0.00 C ATOM 65 CG GLN A 5 20.599 20.622 10.516 1.00 0.00 C ATOM 66 CD GLN A 5 21.525 21.244 11.561 1.00 0.00 C ATOM 67 OE1 GLN A 5 21.266 22.292 12.138 1.00 0.00 O ATOM 68 NE2 GLN A 5 22.639 20.617 11.859 1.00 0.00 N ATOM 0 H GLN A 5 19.092 23.444 8.242 1.00 0.00 H new ATOM 0 HA GLN A 5 21.536 23.082 9.586 1.00 0.00 H new ATOM 0 HB2 GLN A 5 19.210 22.225 10.164 1.00 0.00 H new ATOM 0 HB3 GLN A 5 19.340 21.089 8.836 1.00 0.00 H new ATOM 0 HG2 GLN A 5 19.830 20.044 11.029 1.00 0.00 H new ATOM 0 HG3 GLN A 5 21.174 19.921 9.911 1.00 0.00 H new ATOM 0 HE21 GLN A 5 22.873 19.742 11.390 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.270 21.004 12.560 1.00 0.00 H new ATOM 77 N CYS A 6 21.565 21.737 6.646 1.00 0.00 N ATOM 78 CA CYS A 6 22.476 21.192 5.627 1.00 0.00 C ATOM 79 C CYS A 6 23.026 22.237 4.628 1.00 0.00 C ATOM 80 O CYS A 6 24.044 21.970 3.990 1.00 0.00 O ATOM 81 CB CYS A 6 21.800 19.989 4.947 1.00 0.00 C ATOM 82 SG CYS A 6 22.117 18.416 5.787 1.00 0.00 S ATOM 0 H CYS A 6 20.675 22.055 6.262 1.00 0.00 H new ATOM 0 HA CYS A 6 23.379 20.853 6.135 1.00 0.00 H new ATOM 0 HB2 CYS A 6 20.724 20.161 4.907 1.00 0.00 H new ATOM 0 HB3 CYS A 6 22.150 19.919 3.917 1.00 0.00 H new ATOM 87 N CYS A 7 22.410 23.419 4.496 1.00 0.00 N ATOM 88 CA CYS A 7 22.772 24.445 3.507 1.00 0.00 C ATOM 89 C CYS A 7 23.692 25.562 4.045 1.00 0.00 C ATOM 90 O CYS A 7 24.577 26.021 3.320 1.00 0.00 O ATOM 91 CB CYS A 7 21.474 25.019 2.926 1.00 0.00 C ATOM 92 SG CYS A 7 21.683 26.233 1.598 1.00 0.00 S ATOM 0 H CYS A 7 21.627 23.696 5.088 1.00 0.00 H new ATOM 0 HA CYS A 7 23.370 23.963 2.734 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.870 24.194 2.549 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.909 25.484 3.734 1.00 0.00 H new ATOM 97 N THR A 8 23.512 25.993 5.299 1.00 0.00 N ATOM 98 CA THR A 8 24.381 26.978 5.983 1.00 0.00 C ATOM 99 C THR A 8 25.221 26.322 7.084 1.00 0.00 C ATOM 100 O THR A 8 26.370 26.713 7.296 1.00 0.00 O ATOM 101 CB THR A 8 23.584 28.176 6.527 1.00 0.00 C ATOM 102 OG1 THR A 8 22.550 27.754 7.388 1.00 0.00 O ATOM 103 CG2 THR A 8 22.931 28.985 5.403 1.00 0.00 C ATOM 0 H THR A 8 22.744 25.664 5.885 1.00 0.00 H new ATOM 0 HA THR A 8 25.068 27.366 5.230 1.00 0.00 H new ATOM 0 HB THR A 8 24.305 28.793 7.063 1.00 0.00 H new ATOM 0 HG1 THR A 8 22.519 26.775 7.407 1.00 0.00 H new ATOM 0 HG21 THR A 8 22.378 29.821 5.831 1.00 0.00 H new ATOM 0 HG22 THR A 8 23.702 29.364 4.733 1.00 0.00 H new ATOM 0 HG23 THR A 8 22.247 28.346 4.845 1.00 0.00 H new ATOM 111 N SER A 9 24.692 25.283 7.737 1.00 0.00 N ATOM 112 CA SER A 9 25.433 24.354 8.609 1.00 0.00 C ATOM 113 C SER A 9 25.883 23.136 7.788 1.00 0.00 C ATOM 114 O SER A 9 25.303 22.836 6.741 1.00 0.00 O ATOM 115 CB SER A 9 24.586 23.926 9.813 1.00 0.00 C ATOM 116 OG SER A 9 24.393 25.025 10.692 1.00 0.00 O ATOM 0 H SER A 9 23.700 25.054 7.673 1.00 0.00 H new ATOM 0 HA SER A 9 26.313 24.864 9.002 1.00 0.00 H new ATOM 0 HB2 SER A 9 23.621 23.549 9.473 1.00 0.00 H new ATOM 0 HB3 SER A 9 25.079 23.110 10.342 1.00 0.00 H new ATOM 0 HG SER A 9 23.849 24.741 11.456 1.00 0.00 H new ATOM 122 N ILE A 10 26.948 22.445 8.207 1.00 0.00 N ATOM 123 CA ILE A 10 27.508 21.309 7.448 1.00 0.00 C ATOM 124 C ILE A 10 26.636 20.047 7.532 1.00 0.00 C ATOM 125 O ILE A 10 26.022 19.755 8.563 1.00 0.00 O ATOM 126 CB ILE A 10 28.982 21.029 7.804 1.00 0.00 C ATOM 127 CG1 ILE A 10 29.199 20.757 9.307 1.00 0.00 C ATOM 128 CG2 ILE A 10 29.863 22.176 7.277 1.00 0.00 C ATOM 129 CD1 ILE A 10 30.598 20.224 9.639 1.00 0.00 C ATOM 0 H ILE A 10 27.446 22.650 9.073 1.00 0.00 H new ATOM 0 HA ILE A 10 27.496 21.615 6.402 1.00 0.00 H new ATOM 0 HB ILE A 10 29.281 20.105 7.310 1.00 0.00 H new ATOM 0 HG12 ILE A 10 29.029 21.679 9.863 1.00 0.00 H new ATOM 0 HG13 ILE A 10 28.455 20.038 9.649 1.00 0.00 H new ATOM 0 HG21 ILE A 10 30.905 21.979 7.528 1.00 0.00 H new ATOM 0 HG22 ILE A 10 29.758 22.248 6.194 1.00 0.00 H new ATOM 0 HG23 ILE A 10 29.551 23.115 7.735 1.00 0.00 H new ATOM 0 HD11 ILE A 10 30.678 20.056 10.713 1.00 0.00 H new ATOM 0 HD12 ILE A 10 30.764 19.285 9.111 1.00 0.00 H new ATOM 0 HD13 ILE A 10 31.348 20.952 9.329 1.00 0.00 H new ATOM 141 N CYS A 11 26.593 19.294 6.434 1.00 0.00 N ATOM 142 CA CYS A 11 25.686 18.172 6.180 1.00 0.00 C ATOM 143 C CYS A 11 26.412 16.809 6.178 1.00 0.00 C ATOM 144 O CYS A 11 27.579 16.733 5.795 1.00 0.00 O ATOM 145 CB CYS A 11 25.002 18.455 4.837 1.00 0.00 C ATOM 146 SG CYS A 11 23.467 17.558 4.533 1.00 0.00 S ATOM 0 H CYS A 11 27.226 19.459 5.652 1.00 0.00 H new ATOM 0 HA CYS A 11 24.952 18.095 6.983 1.00 0.00 H new ATOM 0 HB2 CYS A 11 24.795 19.523 4.774 1.00 0.00 H new ATOM 0 HB3 CYS A 11 25.703 18.219 4.037 1.00 0.00 H new ATOM 151 N SER A 12 25.723 15.734 6.588 1.00 0.00 N ATOM 152 CA SER A 12 26.263 14.362 6.723 1.00 0.00 C ATOM 153 C SER A 12 25.157 13.307 6.581 1.00 0.00 C ATOM 154 O SER A 12 24.001 13.608 6.873 1.00 0.00 O ATOM 155 CB SER A 12 26.914 14.180 8.103 1.00 0.00 C ATOM 156 OG SER A 12 28.010 15.063 8.294 1.00 0.00 O ATOM 0 H SER A 12 24.738 15.792 6.846 1.00 0.00 H new ATOM 0 HA SER A 12 26.998 14.228 5.929 1.00 0.00 H new ATOM 0 HB2 SER A 12 26.170 14.352 8.881 1.00 0.00 H new ATOM 0 HB3 SER A 12 27.255 13.150 8.210 1.00 0.00 H new ATOM 0 HG SER A 12 28.332 14.990 9.217 1.00 0.00 H new ATOM 162 N LEU A 13 25.494 12.057 6.216 1.00 0.00 N ATOM 163 CA LEU A 13 24.536 10.928 6.116 1.00 0.00 C ATOM 164 C LEU A 13 23.591 10.849 7.329 1.00 0.00 C ATOM 165 O LEU A 13 22.377 10.755 7.168 1.00 0.00 O ATOM 166 CB LEU A 13 25.302 9.591 6.045 1.00 0.00 C ATOM 167 CG LEU A 13 26.099 9.309 4.762 1.00 0.00 C ATOM 168 CD1 LEU A 13 26.837 7.979 4.907 1.00 0.00 C ATOM 169 CD2 LEU A 13 25.214 9.223 3.523 1.00 0.00 C ATOM 0 H LEU A 13 26.450 11.793 5.978 1.00 0.00 H new ATOM 0 HA LEU A 13 23.948 11.103 5.215 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.992 9.551 6.888 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.584 8.782 6.182 1.00 0.00 H new ATOM 0 HG LEU A 13 26.789 10.142 4.630 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.403 7.776 3.998 1.00 0.00 H new ATOM 0 HD12 LEU A 13 27.519 8.032 5.755 1.00 0.00 H new ATOM 0 HD13 LEU A 13 26.116 7.179 5.071 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.832 9.022 2.648 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.490 8.418 3.648 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.687 10.167 3.386 1.00 0.00 H new ATOM 181 N TYR A 14 24.151 10.977 8.536 1.00 0.00 N ATOM 182 CA TYR A 14 23.421 10.869 9.807 1.00 0.00 C ATOM 183 C TYR A 14 22.467 12.050 10.093 1.00 0.00 C ATOM 184 O TYR A 14 21.725 12.018 11.074 1.00 0.00 O ATOM 185 CB TYR A 14 24.418 10.622 10.951 1.00 0.00 C ATOM 186 CG TYR A 14 25.519 11.657 11.099 1.00 0.00 C ATOM 187 CD1 TYR A 14 25.239 12.909 11.685 1.00 0.00 C ATOM 188 CD2 TYR A 14 26.830 11.362 10.668 1.00 0.00 C ATOM 189 CE1 TYR A 14 26.266 13.862 11.838 1.00 0.00 C ATOM 190 CE2 TYR A 14 27.859 12.306 10.828 1.00 0.00 C ATOM 191 CZ TYR A 14 27.580 13.561 11.418 1.00 0.00 C ATOM 192 OH TYR A 14 28.567 14.487 11.568 1.00 0.00 O ATOM 0 H TYR A 14 25.146 11.163 8.661 1.00 0.00 H new ATOM 0 HA TYR A 14 22.753 10.012 9.725 1.00 0.00 H new ATOM 0 HB2 TYR A 14 23.863 10.572 11.888 1.00 0.00 H new ATOM 0 HB3 TYR A 14 24.880 9.646 10.802 1.00 0.00 H new ATOM 0 HD1 TYR A 14 24.237 13.138 12.017 1.00 0.00 H new ATOM 0 HD2 TYR A 14 27.044 10.406 10.213 1.00 0.00 H new ATOM 0 HE1 TYR A 14 26.048 14.824 12.277 1.00 0.00 H new ATOM 0 HE2 TYR A 14 28.862 12.073 10.501 1.00 0.00 H new ATOM 0 HH TYR A 14 29.412 14.123 11.230 1.00 0.00 H new ATOM 202 N GLN A 15 22.448 13.071 9.227 1.00 0.00 N ATOM 203 CA GLN A 15 21.467 14.156 9.219 1.00 0.00 C ATOM 204 C GLN A 15 20.364 13.873 8.187 1.00 0.00 C ATOM 205 O GLN A 15 19.186 13.875 8.554 1.00 0.00 O ATOM 206 CB GLN A 15 22.171 15.510 9.017 1.00 0.00 C ATOM 207 CG GLN A 15 23.133 15.813 10.178 1.00 0.00 C ATOM 208 CD GLN A 15 23.780 17.188 10.047 1.00 0.00 C ATOM 209 OE1 GLN A 15 23.225 18.203 10.439 1.00 0.00 O ATOM 210 NE2 GLN A 15 24.970 17.283 9.493 1.00 0.00 N ATOM 0 H GLN A 15 23.143 13.165 8.486 1.00 0.00 H new ATOM 0 HA GLN A 15 20.969 14.212 10.187 1.00 0.00 H new ATOM 0 HB2 GLN A 15 22.723 15.500 8.077 1.00 0.00 H new ATOM 0 HB3 GLN A 15 21.427 16.303 8.941 1.00 0.00 H new ATOM 0 HG2 GLN A 15 22.590 15.757 11.121 1.00 0.00 H new ATOM 0 HG3 GLN A 15 23.910 15.050 10.212 1.00 0.00 H new ATOM 0 HE21 GLN A 15 25.446 16.444 9.161 1.00 0.00 H new ATOM 0 HE22 GLN A 15 25.416 18.195 9.396 1.00 0.00 H new ATOM 219 N LEU A 16 20.719 13.501 6.946 1.00 0.00 N ATOM 220 CA LEU A 16 19.745 13.137 5.900 1.00 0.00 C ATOM 221 C LEU A 16 18.884 11.910 6.275 1.00 0.00 C ATOM 222 O LEU A 16 17.719 11.843 5.884 1.00 0.00 O ATOM 223 CB LEU A 16 20.455 12.874 4.556 1.00 0.00 C ATOM 224 CG LEU A 16 21.105 14.049 3.793 1.00 0.00 C ATOM 225 CD1 LEU A 16 20.313 15.357 3.846 1.00 0.00 C ATOM 226 CD2 LEU A 16 22.533 14.319 4.244 1.00 0.00 C ATOM 0 H LEU A 16 21.690 13.444 6.638 1.00 0.00 H new ATOM 0 HA LEU A 16 19.075 13.991 5.804 1.00 0.00 H new ATOM 0 HB2 LEU A 16 21.234 12.133 4.738 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.727 12.414 3.887 1.00 0.00 H new ATOM 0 HG LEU A 16 21.105 13.708 2.758 1.00 0.00 H new ATOM 0 HD11 LEU A 16 20.843 16.126 3.284 1.00 0.00 H new ATOM 0 HD12 LEU A 16 19.327 15.203 3.409 1.00 0.00 H new ATOM 0 HD13 LEU A 16 20.204 15.675 4.883 1.00 0.00 H new ATOM 0 HD21 LEU A 16 22.942 15.154 3.676 1.00 0.00 H new ATOM 0 HD22 LEU A 16 22.539 14.565 5.306 1.00 0.00 H new ATOM 0 HD23 LEU A 16 23.142 13.431 4.074 1.00 0.00 H new ATOM 238 N GLU A 17 19.415 10.985 7.087 1.00 0.00 N ATOM 239 CA GLU A 17 18.682 9.836 7.657 1.00 0.00 C ATOM 240 C GLU A 17 17.463 10.227 8.525 1.00 0.00 C ATOM 241 O GLU A 17 16.608 9.379 8.790 1.00 0.00 O ATOM 242 CB GLU A 17 19.640 8.954 8.484 1.00 0.00 C ATOM 243 CG GLU A 17 20.451 7.986 7.615 1.00 0.00 C ATOM 244 CD GLU A 17 21.303 7.041 8.485 1.00 0.00 C ATOM 245 OE1 GLU A 17 20.800 5.960 8.879 1.00 0.00 O ATOM 246 OE2 GLU A 17 22.480 7.362 8.782 1.00 0.00 O ATOM 0 H GLU A 17 20.393 11.012 7.376 1.00 0.00 H new ATOM 0 HA GLU A 17 18.287 9.285 6.803 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.323 9.593 9.044 1.00 0.00 H new ATOM 0 HB3 GLU A 17 19.064 8.385 9.214 1.00 0.00 H new ATOM 0 HG2 GLU A 17 19.776 7.401 6.990 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.098 8.550 6.944 1.00 0.00 H new ATOM 253 N ASN A 18 17.342 11.491 8.952 1.00 0.00 N ATOM 254 CA ASN A 18 16.171 12.005 9.671 1.00 0.00 C ATOM 255 C ASN A 18 15.118 12.548 8.689 1.00 0.00 C ATOM 256 O ASN A 18 13.952 12.156 8.736 1.00 0.00 O ATOM 257 CB ASN A 18 16.607 13.079 10.684 1.00 0.00 C ATOM 258 CG ASN A 18 17.684 12.594 11.632 1.00 0.00 C ATOM 259 OD1 ASN A 18 17.431 11.954 12.643 1.00 0.00 O ATOM 260 ND2 ASN A 18 18.921 12.872 11.302 1.00 0.00 N ATOM 0 H ASN A 18 18.066 12.194 8.805 1.00 0.00 H new ATOM 0 HA ASN A 18 15.707 11.186 10.221 1.00 0.00 H new ATOM 0 HB2 ASN A 18 16.972 13.953 10.144 1.00 0.00 H new ATOM 0 HB3 ASN A 18 15.740 13.400 11.261 1.00 0.00 H new ATOM 0 HD21 ASN A 18 19.690 12.554 11.892 1.00 0.00 H new ATOM 0 HD22 ASN A 18 19.115 13.407 10.455 1.00 0.00 H new ATOM 267 N TYR A 19 15.535 13.409 7.758 1.00 0.00 N ATOM 268 CA TYR A 19 14.655 14.202 6.887 1.00 0.00 C ATOM 269 C TYR A 19 13.909 13.384 5.813 1.00 0.00 C ATOM 270 O TYR A 19 13.043 13.903 5.108 1.00 0.00 O ATOM 271 CB TYR A 19 15.481 15.336 6.263 1.00 0.00 C ATOM 272 CG TYR A 19 16.438 16.053 7.205 1.00 0.00 C ATOM 273 CD1 TYR A 19 16.065 16.346 8.535 1.00 0.00 C ATOM 274 CD2 TYR A 19 17.727 16.391 6.748 1.00 0.00 C ATOM 275 CE1 TYR A 19 16.993 16.924 9.421 1.00 0.00 C ATOM 276 CE2 TYR A 19 18.652 16.991 7.626 1.00 0.00 C ATOM 277 CZ TYR A 19 18.294 17.232 8.969 1.00 0.00 C ATOM 278 OH TYR A 19 19.211 17.751 9.827 1.00 0.00 O ATOM 0 H TYR A 19 16.525 13.581 7.582 1.00 0.00 H new ATOM 0 HA TYR A 19 13.858 14.606 7.510 1.00 0.00 H new ATOM 0 HB2 TYR A 19 16.057 14.927 5.433 1.00 0.00 H new ATOM 0 HB3 TYR A 19 14.795 16.072 5.843 1.00 0.00 H new ATOM 0 HD1 TYR A 19 15.063 16.126 8.874 1.00 0.00 H new ATOM 0 HD2 TYR A 19 18.007 16.190 5.724 1.00 0.00 H new ATOM 0 HE1 TYR A 19 16.711 17.131 10.443 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.634 17.266 7.271 1.00 0.00 H new ATOM 0 HH TYR A 19 19.709 17.023 10.253 1.00 0.00 H new ATOM 288 N CYS A 20 14.206 12.089 5.697 1.00 0.00 N ATOM 289 CA CYS A 20 13.509 11.158 4.816 1.00 0.00 C ATOM 290 C CYS A 20 12.298 10.441 5.448 1.00 0.00 C ATOM 291 O CYS A 20 11.485 9.873 4.722 1.00 0.00 O ATOM 292 CB CYS A 20 14.543 10.144 4.338 1.00 0.00 C ATOM 293 SG CYS A 20 15.246 9.089 5.633 1.00 0.00 S ATOM 0 H CYS A 20 14.958 11.650 6.228 1.00 0.00 H new ATOM 0 HA CYS A 20 13.076 11.733 3.998 1.00 0.00 H new ATOM 0 HB2 CYS A 20 14.082 9.507 3.583 1.00 0.00 H new ATOM 0 HB3 CYS A 20 15.355 10.681 3.848 1.00 0.00 H new ATOM 390 N HIS B 105 28.173 21.313 2.274 1.00 0.00 N ATOM 391 CA HIS B 105 26.755 21.712 2.264 1.00 0.00 C ATOM 392 C HIS B 105 25.924 21.089 1.126 1.00 0.00 C ATOM 393 O HIS B 105 26.440 20.792 0.046 1.00 0.00 O ATOM 394 CB HIS B 105 26.656 23.244 2.223 1.00 0.00 C ATOM 395 CG HIS B 105 27.384 23.921 3.356 1.00 0.00 C ATOM 396 ND1 HIS B 105 27.038 23.886 4.686 1.00 0.00 N ATOM 397 CD2 HIS B 105 28.527 24.667 3.254 1.00 0.00 C ATOM 398 CE1 HIS B 105 27.953 24.592 5.373 1.00 0.00 C ATOM 399 NE2 HIS B 105 28.886 25.088 4.538 1.00 0.00 N ATOM 0 HA HIS B 105 26.320 21.321 3.184 1.00 0.00 H new ATOM 0 HB2 HIS B 105 27.060 23.602 1.276 1.00 0.00 H new ATOM 0 HB3 HIS B 105 25.606 23.534 2.251 1.00 0.00 H new ATOM 0 HD1 HIS B 105 26.229 23.408 5.082 1.00 0.00 H new ATOM 0 HD2 HIS B 105 29.059 24.891 2.341 1.00 0.00 H new ATOM 0 HE1 HIS B 105 27.941 24.740 6.443 1.00 0.00 H new ATOM 407 N LEU B 106 24.617 20.949 1.372 1.00 0.00 N ATOM 408 CA LEU B 106 23.568 20.554 0.424 1.00 0.00 C ATOM 409 C LEU B 106 22.330 21.437 0.638 1.00 0.00 C ATOM 410 O LEU B 106 21.923 21.662 1.776 1.00 0.00 O ATOM 411 CB LEU B 106 23.191 19.076 0.629 1.00 0.00 C ATOM 412 CG LEU B 106 24.290 18.063 0.263 1.00 0.00 C ATOM 413 CD1 LEU B 106 23.840 16.668 0.689 1.00 0.00 C ATOM 414 CD2 LEU B 106 24.577 18.023 -1.236 1.00 0.00 C ATOM 0 H LEU B 106 24.237 21.120 2.303 1.00 0.00 H new ATOM 0 HA LEU B 106 23.940 20.683 -0.592 1.00 0.00 H new ATOM 0 HB2 LEU B 106 22.917 18.929 1.674 1.00 0.00 H new ATOM 0 HB3 LEU B 106 22.305 18.858 0.033 1.00 0.00 H new ATOM 0 HG LEU B 106 25.199 18.375 0.778 1.00 0.00 H new ATOM 0 HD11 LEU B 106 24.613 15.943 0.434 1.00 0.00 H new ATOM 0 HD12 LEU B 106 23.670 16.653 1.766 1.00 0.00 H new ATOM 0 HD13 LEU B 106 22.915 16.410 0.172 1.00 0.00 H new ATOM 0 HD21 LEU B 106 25.360 17.292 -1.437 1.00 0.00 H new ATOM 0 HD22 LEU B 106 23.671 17.741 -1.773 1.00 0.00 H new ATOM 0 HD23 LEU B 106 24.905 19.007 -1.570 1.00 0.00 H new ATOM 426 N CYS B 107 21.717 21.925 -0.441 1.00 0.00 N ATOM 427 CA CYS B 107 20.621 22.902 -0.381 1.00 0.00 C ATOM 428 C CYS B 107 19.489 22.573 -1.366 1.00 0.00 C ATOM 429 O CYS B 107 19.726 21.943 -2.400 1.00 0.00 O ATOM 430 CB CYS B 107 21.205 24.299 -0.643 1.00 0.00 C ATOM 431 SG CYS B 107 20.336 25.651 0.190 1.00 0.00 S ATOM 0 H CYS B 107 21.967 21.653 -1.392 1.00 0.00 H new ATOM 0 HA CYS B 107 20.169 22.867 0.610 1.00 0.00 H new ATOM 0 HB2 CYS B 107 22.248 24.307 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS B 107 21.196 24.486 -1.717 1.00 0.00 H new ATOM 436 N GLY B 108 18.263 23.016 -1.060 1.00 0.00 N ATOM 437 CA GLY B 108 17.100 22.897 -1.952 1.00 0.00 C ATOM 438 C GLY B 108 16.860 21.474 -2.473 1.00 0.00 C ATOM 439 O GLY B 108 16.886 20.503 -1.715 1.00 0.00 O ATOM 0 H GLY B 108 18.047 23.473 -0.174 1.00 0.00 H new ATOM 0 HA2 GLY B 108 16.210 23.234 -1.420 1.00 0.00 H new ATOM 0 HA3 GLY B 108 17.236 23.566 -2.801 1.00 0.00 H new ATOM 443 N SER B 109 16.675 21.340 -3.787 1.00 0.00 N ATOM 444 CA SER B 109 16.494 20.049 -4.471 1.00 0.00 C ATOM 445 C SER B 109 17.658 19.072 -4.280 1.00 0.00 C ATOM 446 O SER B 109 17.419 17.865 -4.271 1.00 0.00 O ATOM 447 CB SER B 109 16.277 20.271 -5.971 1.00 0.00 C ATOM 448 OG SER B 109 17.302 21.085 -6.521 1.00 0.00 O ATOM 0 H SER B 109 16.645 22.138 -4.422 1.00 0.00 H new ATOM 0 HA SER B 109 15.617 19.595 -4.010 1.00 0.00 H new ATOM 0 HB2 SER B 109 16.257 19.310 -6.485 1.00 0.00 H new ATOM 0 HB3 SER B 109 15.307 20.741 -6.136 1.00 0.00 H new ATOM 0 HG SER B 109 17.141 21.210 -7.480 1.00 0.00 H new ATOM 454 N HIS B 110 18.894 19.543 -4.062 1.00 0.00 N ATOM 455 CA HIS B 110 20.047 18.665 -3.820 1.00 0.00 C ATOM 456 C HIS B 110 20.005 18.026 -2.419 1.00 0.00 C ATOM 457 O HIS B 110 20.399 16.874 -2.250 1.00 0.00 O ATOM 458 CB HIS B 110 21.362 19.441 -4.043 1.00 0.00 C ATOM 459 CG HIS B 110 22.558 18.585 -4.404 1.00 0.00 C ATOM 460 ND1 HIS B 110 23.865 19.017 -4.439 1.00 0.00 N ATOM 461 CD2 HIS B 110 22.563 17.272 -4.804 1.00 0.00 C ATOM 462 CE1 HIS B 110 24.642 17.992 -4.828 1.00 0.00 C ATOM 463 NE2 HIS B 110 23.889 16.903 -5.070 1.00 0.00 N ATOM 0 H HIS B 110 19.122 20.537 -4.048 1.00 0.00 H new ATOM 0 HA HIS B 110 19.999 17.846 -4.537 1.00 0.00 H new ATOM 0 HB2 HIS B 110 21.205 20.172 -4.836 1.00 0.00 H new ATOM 0 HB3 HIS B 110 21.595 20.000 -3.136 1.00 0.00 H new ATOM 0 HD2 HIS B 110 21.696 16.634 -4.898 1.00 0.00 H new ATOM 0 HE1 HIS B 110 25.716 18.036 -4.932 1.00 0.00 H new ATOM 0 HE2 HIS B 110 24.218 15.990 -5.385 1.00 0.00 H new ATOM 471 N LEU B 111 19.463 18.746 -1.429 1.00 0.00 N ATOM 472 CA LEU B 111 19.180 18.232 -0.081 1.00 0.00 C ATOM 473 C LEU B 111 18.073 17.162 -0.141 1.00 0.00 C ATOM 474 O LEU B 111 18.243 16.064 0.390 1.00 0.00 O ATOM 475 CB LEU B 111 18.815 19.437 0.812 1.00 0.00 C ATOM 476 CG LEU B 111 18.975 19.267 2.334 1.00 0.00 C ATOM 477 CD1 LEU B 111 18.611 20.592 2.998 1.00 0.00 C ATOM 478 CD2 LEU B 111 18.078 18.195 2.946 1.00 0.00 C ATOM 0 H LEU B 111 19.203 19.725 -1.545 1.00 0.00 H new ATOM 0 HA LEU B 111 20.049 17.735 0.349 1.00 0.00 H new ATOM 0 HB2 LEU B 111 19.427 20.284 0.502 1.00 0.00 H new ATOM 0 HB3 LEU B 111 17.777 19.703 0.610 1.00 0.00 H new ATOM 0 HG LEU B 111 20.007 18.961 2.503 1.00 0.00 H new ATOM 0 HD11 LEU B 111 18.716 20.498 4.079 1.00 0.00 H new ATOM 0 HD12 LEU B 111 19.276 21.376 2.635 1.00 0.00 H new ATOM 0 HD13 LEU B 111 17.580 20.850 2.755 1.00 0.00 H new ATOM 0 HD21 LEU B 111 18.255 18.142 4.020 1.00 0.00 H new ATOM 0 HD22 LEU B 111 17.033 18.446 2.762 1.00 0.00 H new ATOM 0 HD23 LEU B 111 18.304 17.230 2.493 1.00 0.00 H new ATOM 490 N VAL B 112 16.976 17.437 -0.861 1.00 0.00 N ATOM 491 CA VAL B 112 15.874 16.475 -1.062 1.00 0.00 C ATOM 492 C VAL B 112 16.334 15.233 -1.841 1.00 0.00 C ATOM 493 O VAL B 112 16.024 14.110 -1.454 1.00 0.00 O ATOM 494 CB VAL B 112 14.652 17.127 -1.738 1.00 0.00 C ATOM 495 CG1 VAL B 112 13.479 16.142 -1.875 1.00 0.00 C ATOM 496 CG2 VAL B 112 14.139 18.323 -0.922 1.00 0.00 C ATOM 0 H VAL B 112 16.824 18.334 -1.323 1.00 0.00 H new ATOM 0 HA VAL B 112 15.564 16.148 -0.069 1.00 0.00 H new ATOM 0 HB VAL B 112 14.992 17.446 -2.723 1.00 0.00 H new ATOM 0 HG11 VAL B 112 12.638 16.642 -2.356 1.00 0.00 H new ATOM 0 HG12 VAL B 112 13.789 15.289 -2.479 1.00 0.00 H new ATOM 0 HG13 VAL B 112 13.177 15.796 -0.886 1.00 0.00 H new ATOM 0 HG21 VAL B 112 13.277 18.763 -1.423 1.00 0.00 H new ATOM 0 HG22 VAL B 112 13.848 17.986 0.073 1.00 0.00 H new ATOM 0 HG23 VAL B 112 14.928 19.070 -0.836 1.00 0.00 H new ATOM 506 N GLU B 113 17.136 15.400 -2.894 1.00 0.00 N ATOM 507 CA GLU B 113 17.721 14.277 -3.632 1.00 0.00 C ATOM 508 C GLU B 113 18.651 13.432 -2.743 1.00 0.00 C ATOM 509 O GLU B 113 18.593 12.202 -2.788 1.00 0.00 O ATOM 510 CB GLU B 113 18.442 14.809 -4.881 1.00 0.00 C ATOM 511 CG GLU B 113 18.984 13.681 -5.771 1.00 0.00 C ATOM 512 CD GLU B 113 19.496 14.243 -7.113 1.00 0.00 C ATOM 513 OE1 GLU B 113 20.658 14.718 -7.173 1.00 0.00 O ATOM 514 OE2 GLU B 113 18.743 14.206 -8.118 1.00 0.00 O ATOM 0 H GLU B 113 17.398 16.315 -3.259 1.00 0.00 H new ATOM 0 HA GLU B 113 16.921 13.609 -3.951 1.00 0.00 H new ATOM 0 HB2 GLU B 113 17.754 15.425 -5.459 1.00 0.00 H new ATOM 0 HB3 GLU B 113 19.266 15.453 -4.574 1.00 0.00 H new ATOM 0 HG2 GLU B 113 19.793 13.162 -5.256 1.00 0.00 H new ATOM 0 HG3 GLU B 113 18.199 12.947 -5.954 1.00 0.00 H new ATOM 521 N ALA B 114 19.447 14.061 -1.873 1.00 0.00 N ATOM 522 CA ALA B 114 20.316 13.349 -0.944 1.00 0.00 C ATOM 523 C ALA B 114 19.543 12.530 0.104 1.00 0.00 C ATOM 524 O ALA B 114 19.873 11.365 0.303 1.00 0.00 O ATOM 525 CB ALA B 114 21.283 14.344 -0.300 1.00 0.00 C ATOM 0 H ALA B 114 19.504 15.077 -1.797 1.00 0.00 H new ATOM 0 HA ALA B 114 20.884 12.611 -1.510 1.00 0.00 H new ATOM 0 HB1 ALA B 114 21.936 13.818 0.396 1.00 0.00 H new ATOM 0 HB2 ALA B 114 21.885 14.819 -1.074 1.00 0.00 H new ATOM 0 HB3 ALA B 114 20.717 15.105 0.238 1.00 0.00 H new ATOM 531 N LEU B 115 18.482 13.055 0.727 1.00 0.00 N ATOM 532 CA LEU B 115 17.670 12.271 1.682 1.00 0.00 C ATOM 533 C LEU B 115 16.904 11.125 0.992 1.00 0.00 C ATOM 534 O LEU B 115 16.756 10.052 1.581 1.00 0.00 O ATOM 535 CB LEU B 115 16.823 13.190 2.595 1.00 0.00 C ATOM 536 CG LEU B 115 15.824 14.108 1.876 1.00 0.00 C ATOM 537 CD1 LEU B 115 14.502 13.428 1.541 1.00 0.00 C ATOM 538 CD2 LEU B 115 15.485 15.350 2.699 1.00 0.00 C ATOM 0 H LEU B 115 18.162 14.014 0.592 1.00 0.00 H new ATOM 0 HA LEU B 115 18.343 11.754 2.366 1.00 0.00 H new ATOM 0 HB2 LEU B 115 16.272 12.565 3.298 1.00 0.00 H new ATOM 0 HB3 LEU B 115 17.500 13.810 3.183 1.00 0.00 H new ATOM 0 HG LEU B 115 16.338 14.379 0.954 1.00 0.00 H new ATOM 0 HD11 LEU B 115 13.846 14.137 1.035 1.00 0.00 H new ATOM 0 HD12 LEU B 115 14.687 12.575 0.889 1.00 0.00 H new ATOM 0 HD13 LEU B 115 14.026 13.086 2.460 1.00 0.00 H new ATOM 0 HD21 LEU B 115 14.775 15.968 2.149 1.00 0.00 H new ATOM 0 HD22 LEU B 115 15.043 15.048 3.649 1.00 0.00 H new ATOM 0 HD23 LEU B 115 16.394 15.921 2.887 1.00 0.00 H new ATOM 550 N TYR B 116 16.523 11.288 -0.283 1.00 0.00 N ATOM 551 CA TYR B 116 15.981 10.192 -1.101 1.00 0.00 C ATOM 552 C TYR B 116 17.047 9.121 -1.414 1.00 0.00 C ATOM 553 O TYR B 116 16.765 7.929 -1.306 1.00 0.00 O ATOM 554 CB TYR B 116 15.360 10.750 -2.394 1.00 0.00 C ATOM 555 CG TYR B 116 13.853 10.952 -2.326 1.00 0.00 C ATOM 556 CD1 TYR B 116 13.316 12.092 -1.699 1.00 0.00 C ATOM 557 CD2 TYR B 116 12.988 9.996 -2.895 1.00 0.00 C ATOM 558 CE1 TYR B 116 11.923 12.278 -1.636 1.00 0.00 C ATOM 559 CE2 TYR B 116 11.591 10.185 -2.849 1.00 0.00 C ATOM 560 CZ TYR B 116 11.055 11.324 -2.207 1.00 0.00 C ATOM 561 OH TYR B 116 9.708 11.502 -2.124 1.00 0.00 O ATOM 0 H TYR B 116 16.581 12.179 -0.775 1.00 0.00 H new ATOM 0 HA TYR B 116 15.200 9.700 -0.521 1.00 0.00 H new ATOM 0 HB2 TYR B 116 15.833 11.704 -2.629 1.00 0.00 H new ATOM 0 HB3 TYR B 116 15.588 10.071 -3.216 1.00 0.00 H new ATOM 0 HD1 TYR B 116 13.977 12.827 -1.264 1.00 0.00 H new ATOM 0 HD2 TYR B 116 13.396 9.115 -3.368 1.00 0.00 H new ATOM 0 HE1 TYR B 116 11.517 13.153 -1.150 1.00 0.00 H new ATOM 0 HE2 TYR B 116 10.932 9.460 -3.304 1.00 0.00 H new ATOM 0 HH TYR B 116 9.252 10.757 -2.568 1.00 0.00 H new ATOM 571 N LEU B 117 18.280 9.510 -1.749 1.00 0.00 N ATOM 572 CA LEU B 117 19.380 8.574 -2.028 1.00 0.00 C ATOM 573 C LEU B 117 19.900 7.860 -0.763 1.00 0.00 C ATOM 574 O LEU B 117 20.241 6.679 -0.826 1.00 0.00 O ATOM 575 CB LEU B 117 20.525 9.329 -2.731 1.00 0.00 C ATOM 576 CG LEU B 117 20.245 9.706 -4.200 1.00 0.00 C ATOM 577 CD1 LEU B 117 21.356 10.634 -4.700 1.00 0.00 C ATOM 578 CD2 LEU B 117 20.195 8.488 -5.126 1.00 0.00 C ATOM 0 H LEU B 117 18.548 10.490 -1.836 1.00 0.00 H new ATOM 0 HA LEU B 117 18.989 7.793 -2.680 1.00 0.00 H new ATOM 0 HB2 LEU B 117 20.738 10.240 -2.171 1.00 0.00 H new ATOM 0 HB3 LEU B 117 21.424 8.714 -2.693 1.00 0.00 H new ATOM 0 HG LEU B 117 19.269 10.191 -4.224 1.00 0.00 H new ATOM 0 HD11 LEU B 117 21.164 10.905 -5.738 1.00 0.00 H new ATOM 0 HD12 LEU B 117 21.379 11.536 -4.088 1.00 0.00 H new ATOM 0 HD13 LEU B 117 22.316 10.123 -4.630 1.00 0.00 H new ATOM 0 HD21 LEU B 117 19.995 8.815 -6.146 1.00 0.00 H new ATOM 0 HD22 LEU B 117 21.152 7.966 -5.093 1.00 0.00 H new ATOM 0 HD23 LEU B 117 19.403 7.814 -4.799 1.00 0.00 H new ATOM 590 N VAL B 118 19.924 8.544 0.387 1.00 0.00 N ATOM 591 CA VAL B 118 20.403 8.006 1.675 1.00 0.00 C ATOM 592 C VAL B 118 19.418 6.992 2.273 1.00 0.00 C ATOM 593 O VAL B 118 19.858 6.014 2.885 1.00 0.00 O ATOM 594 CB VAL B 118 20.734 9.165 2.646 1.00 0.00 C ATOM 595 CG1 VAL B 118 20.987 8.719 4.089 1.00 0.00 C ATOM 596 CG2 VAL B 118 22.010 9.877 2.173 1.00 0.00 C ATOM 0 H VAL B 118 19.604 9.510 0.454 1.00 0.00 H new ATOM 0 HA VAL B 118 21.325 7.451 1.498 1.00 0.00 H new ATOM 0 HB VAL B 118 19.857 9.812 2.638 1.00 0.00 H new ATOM 0 HG11 VAL B 118 21.212 9.590 4.705 1.00 0.00 H new ATOM 0 HG12 VAL B 118 20.099 8.220 4.477 1.00 0.00 H new ATOM 0 HG13 VAL B 118 21.831 8.029 4.114 1.00 0.00 H new ATOM 0 HG21 VAL B 118 22.245 10.694 2.855 1.00 0.00 H new ATOM 0 HG22 VAL B 118 22.838 9.168 2.157 1.00 0.00 H new ATOM 0 HG23 VAL B 118 21.854 10.275 1.170 1.00 0.00 H new ATOM 606 N CYS B 119 18.103 7.172 2.077 1.00 0.00 N ATOM 607 CA CYS B 119 17.074 6.330 2.707 1.00 0.00 C ATOM 608 C CYS B 119 16.267 5.426 1.755 1.00 0.00 C ATOM 609 O CYS B 119 15.566 4.526 2.221 1.00 0.00 O ATOM 610 CB CYS B 119 16.115 7.230 3.482 1.00 0.00 C ATOM 611 SG CYS B 119 16.872 8.326 4.697 1.00 0.00 S ATOM 0 H CYS B 119 17.723 7.905 1.478 1.00 0.00 H new ATOM 0 HA CYS B 119 17.617 5.640 3.353 1.00 0.00 H new ATOM 0 HB2 CYS B 119 15.561 7.839 2.767 1.00 0.00 H new ATOM 0 HB3 CYS B 119 15.388 6.599 3.994 1.00 0.00 H new