USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 235 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 -69:sc= 0.0195 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.745 K(o=-0.73,f=-8.4!) USER MOD Set 2.1: A 24 THR OG1 : rot 88:sc= 0.905 USER MOD Set 2.2: A 26 GLN :FLIP amide:sc= -9.06! C(o=-10!,f=-8.2!) USER MOD Set 3.1: A 2 GLN : amide:sc= 0.216 K(o=0.59,f=-1) USER MOD Set 3.2: A 13 TYR OH : rot 135:sc= 0.376 USER MOD Single : A 1 THR N :NH3+ -115:sc= 0.823 (180deg=-2.71!) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.201 USER MOD Single : A 3 SER OG : rot 180:sc= 0.108 USER MOD Single : A 4 HIS :FLIP no HD1:sc= -5.13! C(o=-8.7!,f=-5.1!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.774 X(o=-0.77,f=-1.2) USER MOD Single : A 14 SER OG : rot 73:sc= 1.12 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 55:sc= 0.546 USER MOD Single : A 29 ASN :FLIP amide:sc= -3.83! C(o=-8.7!,f=-3.8!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.717 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.837 7.439 2.442 1.00 0.00 N ATOM 2 CA THR A 1 -7.164 6.033 2.066 1.00 0.00 C ATOM 3 C THR A 1 -6.491 5.682 0.750 1.00 0.00 C ATOM 4 O THR A 1 -5.941 6.531 0.077 1.00 0.00 O ATOM 5 CB THR A 1 -8.668 5.852 1.890 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.212 7.163 2.007 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.283 5.049 3.031 1.00 0.00 C ATOM 0 H1 THR A 1 -6.273 7.442 3.315 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.293 7.886 1.676 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.717 7.971 2.597 1.00 0.00 H new ATOM 0 HA THR A 1 -6.809 5.383 2.866 1.00 0.00 H new ATOM 0 HB THR A 1 -8.868 5.342 0.948 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.186 7.124 1.902 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.355 4.944 2.865 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.823 4.061 3.070 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.111 5.567 3.975 1.00 0.00 H new ATOM 17 N GLN A 2 -6.546 4.430 0.417 1.00 0.00 N ATOM 18 CA GLN A 2 -5.947 3.978 -0.855 1.00 0.00 C ATOM 19 C GLN A 2 -6.820 2.876 -1.453 1.00 0.00 C ATOM 20 O GLN A 2 -7.445 2.125 -0.732 1.00 0.00 O ATOM 21 CB GLN A 2 -4.545 3.445 -0.585 1.00 0.00 C ATOM 22 CG GLN A 2 -3.698 3.655 -1.832 1.00 0.00 C ATOM 23 CD GLN A 2 -3.293 5.125 -1.934 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.655 5.668 -1.055 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.643 5.804 -2.993 1.00 0.00 N ATOM 0 H GLN A 2 -6.983 3.697 0.976 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.885 4.809 -1.558 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.101 3.962 0.266 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.585 2.386 -0.329 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.810 3.024 -1.791 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.258 3.359 -2.719 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.179 5.353 -3.734 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.380 6.786 -3.079 1.00 0.00 H new ATOM 34 N SER A 3 -6.846 2.794 -2.752 1.00 0.00 N ATOM 35 CA SER A 3 -7.697 1.763 -3.391 1.00 0.00 C ATOM 36 C SER A 3 -6.904 0.491 -3.681 1.00 0.00 C ATOM 37 O SER A 3 -5.702 0.441 -3.501 1.00 0.00 O ATOM 38 CB SER A 3 -8.239 2.326 -4.696 1.00 0.00 C ATOM 39 OG SER A 3 -7.391 3.430 -4.980 1.00 0.00 O ATOM 0 H SER A 3 -6.320 3.390 -3.391 1.00 0.00 H new ATOM 0 HA SER A 3 -8.510 1.506 -2.711 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.207 1.584 -5.494 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.278 2.638 -4.593 1.00 0.00 H new ATOM 0 HG SER A 3 -7.675 3.853 -5.817 1.00 0.00 H new ATOM 45 N HIS A 4 -7.604 -0.509 -4.130 1.00 0.00 N ATOM 46 CA HIS A 4 -6.947 -1.810 -4.434 1.00 0.00 C ATOM 47 C HIS A 4 -5.677 -1.567 -5.277 1.00 0.00 C ATOM 48 O HIS A 4 -5.541 -0.536 -5.906 1.00 0.00 O ATOM 49 CB HIS A 4 -7.959 -2.664 -5.218 1.00 0.00 C ATOM 50 CG HIS A 4 -7.464 -4.109 -5.379 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.540 -4.827 -4.643 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -7.917 -4.925 -6.218 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.490 -6.098 -5.103 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.382 -6.068 -6.084 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.609 -0.483 -4.301 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.650 -2.322 -3.519 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.918 -2.662 -4.700 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.126 -2.223 -6.201 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.666 -4.685 -6.959 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.882 -6.922 -4.761 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.612 -6.874 -6.666 1.00 0.00 H new ATOM 62 N TYR A 5 -4.775 -2.515 -5.268 1.00 0.00 N ATOM 63 CA TYR A 5 -3.508 -2.336 -6.052 1.00 0.00 C ATOM 64 C TYR A 5 -2.913 -0.951 -5.792 1.00 0.00 C ATOM 65 O TYR A 5 -2.165 -0.436 -6.602 1.00 0.00 O ATOM 66 CB TYR A 5 -3.803 -2.452 -7.549 1.00 0.00 C ATOM 67 CG TYR A 5 -4.281 -3.854 -7.888 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.390 -4.898 -7.918 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.607 -4.094 -8.173 1.00 0.00 C ATOM 70 CE1 TYR A 5 -3.814 -6.173 -8.228 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.034 -5.366 -8.485 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.142 -6.417 -8.514 1.00 0.00 C ATOM 73 OH TYR A 5 -5.570 -7.691 -8.827 1.00 0.00 O ATOM 0 H TYR A 5 -4.855 -3.396 -4.760 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.804 -3.108 -5.741 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.562 -1.723 -7.834 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.906 -2.218 -8.122 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.348 -4.719 -7.697 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.316 -3.280 -8.152 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.103 -6.985 -8.247 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.076 -5.541 -8.709 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.535 -7.679 -8.999 1.00 0.00 H new ATOM 83 N GLY A 6 -3.253 -0.379 -4.668 1.00 0.00 N ATOM 84 CA GLY A 6 -2.739 0.980 -4.351 1.00 0.00 C ATOM 85 C GLY A 6 -1.531 0.940 -3.405 1.00 0.00 C ATOM 86 O GLY A 6 -1.527 0.226 -2.423 1.00 0.00 O ATOM 0 H GLY A 6 -3.861 -0.793 -3.961 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.457 1.484 -5.275 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.535 1.570 -3.896 1.00 0.00 H new ATOM 90 N GLN A 7 -0.530 1.719 -3.729 1.00 0.00 N ATOM 91 CA GLN A 7 0.684 1.757 -2.863 1.00 0.00 C ATOM 92 C GLN A 7 0.338 2.335 -1.483 1.00 0.00 C ATOM 93 O GLN A 7 0.224 3.535 -1.331 1.00 0.00 O ATOM 94 CB GLN A 7 1.735 2.655 -3.523 1.00 0.00 C ATOM 95 CG GLN A 7 2.925 2.807 -2.572 1.00 0.00 C ATOM 96 CD GLN A 7 4.114 3.395 -3.330 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.958 4.146 -4.272 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.319 3.078 -2.946 1.00 0.00 N ATOM 0 H GLN A 7 -0.502 2.325 -4.549 1.00 0.00 H new ATOM 0 HA GLN A 7 1.066 0.743 -2.741 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.061 2.222 -4.468 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.307 3.631 -3.751 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.656 3.455 -1.738 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.193 1.838 -2.150 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.453 2.448 -2.155 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.128 3.460 -3.436 1.00 0.00 H new ATOM 107 N CYS A 8 0.176 1.479 -0.501 1.00 0.00 N ATOM 108 CA CYS A 8 -0.150 1.993 0.848 1.00 0.00 C ATOM 109 C CYS A 8 1.119 2.267 1.637 1.00 0.00 C ATOM 110 O CYS A 8 1.088 2.950 2.634 1.00 0.00 O ATOM 111 CB CYS A 8 -0.979 0.957 1.599 1.00 0.00 C ATOM 112 SG CYS A 8 -0.645 -0.800 1.290 1.00 0.00 S ATOM 0 H CYS A 8 0.256 0.465 -0.582 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.711 2.921 0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.849 1.137 2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.029 1.141 1.370 1.00 0.00 H new ATOM 117 N GLY A 9 2.211 1.725 1.191 1.00 0.00 N ATOM 118 CA GLY A 9 3.468 1.963 1.928 1.00 0.00 C ATOM 119 C GLY A 9 4.689 1.777 1.029 1.00 0.00 C ATOM 120 O GLY A 9 4.563 1.469 -0.139 1.00 0.00 O ATOM 0 H GLY A 9 2.285 1.137 0.361 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.466 2.974 2.336 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.530 1.278 2.774 1.00 0.00 H new ATOM 124 N GLY A 10 5.841 1.966 1.609 1.00 0.00 N ATOM 125 CA GLY A 10 7.092 1.820 0.835 1.00 0.00 C ATOM 126 C GLY A 10 7.989 3.032 1.061 1.00 0.00 C ATOM 127 O GLY A 10 7.539 4.157 0.977 1.00 0.00 O ATOM 0 H GLY A 10 5.964 2.216 2.590 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.612 0.911 1.137 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.863 1.719 -0.226 1.00 0.00 H new ATOM 131 N ILE A 11 9.234 2.789 1.350 1.00 0.00 N ATOM 132 CA ILE A 11 10.142 3.934 1.581 1.00 0.00 C ATOM 133 C ILE A 11 9.979 4.948 0.461 1.00 0.00 C ATOM 134 O ILE A 11 9.689 4.600 -0.665 1.00 0.00 O ATOM 135 CB ILE A 11 11.584 3.448 1.629 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.761 2.588 2.889 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.516 4.667 1.697 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.154 1.959 2.897 1.00 0.00 C ATOM 0 H ILE A 11 9.654 1.863 1.435 1.00 0.00 H new ATOM 0 HA ILE A 11 9.892 4.404 2.532 1.00 0.00 H new ATOM 0 HB ILE A 11 11.823 2.860 0.743 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.624 3.200 3.780 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.000 1.808 2.918 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.552 4.331 1.732 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.366 5.290 0.815 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.292 5.247 2.593 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.273 1.350 3.793 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.275 1.332 2.014 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.908 2.746 2.890 1.00 0.00 H new ATOM 150 N GLY A 12 10.171 6.180 0.792 1.00 0.00 N ATOM 151 CA GLY A 12 10.013 7.235 -0.228 1.00 0.00 C ATOM 152 C GLY A 12 8.525 7.556 -0.449 1.00 0.00 C ATOM 153 O GLY A 12 8.184 8.560 -1.044 1.00 0.00 O ATOM 0 H GLY A 12 10.430 6.504 1.724 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.542 8.135 0.087 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.464 6.912 -1.166 1.00 0.00 H new ATOM 157 N TYR A 13 7.668 6.690 0.038 1.00 0.00 N ATOM 158 CA TYR A 13 6.203 6.940 -0.132 1.00 0.00 C ATOM 159 C TYR A 13 5.724 7.957 0.898 1.00 0.00 C ATOM 160 O TYR A 13 6.118 7.911 2.045 1.00 0.00 O ATOM 161 CB TYR A 13 5.426 5.629 0.064 1.00 0.00 C ATOM 162 CG TYR A 13 3.951 5.851 -0.313 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.590 6.061 -1.631 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.958 5.845 0.656 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.267 6.261 -1.975 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.640 6.043 0.307 1.00 0.00 C ATOM 167 CZ TYR A 13 1.283 6.253 -1.008 1.00 0.00 C ATOM 168 OH TYR A 13 -0.039 6.452 -1.351 1.00 0.00 O ATOM 0 H TYR A 13 7.914 5.835 0.537 1.00 0.00 H new ATOM 0 HA TYR A 13 6.028 7.327 -1.136 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.857 4.842 -0.554 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.503 5.299 1.100 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.349 6.069 -2.399 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.220 5.684 1.691 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.001 6.425 -3.009 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.878 6.034 1.072 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.600 5.797 -0.886 1.00 0.00 H new ATOM 178 N SER A 14 4.883 8.855 0.462 1.00 0.00 N ATOM 179 CA SER A 14 4.357 9.888 1.396 1.00 0.00 C ATOM 180 C SER A 14 2.862 10.088 1.160 1.00 0.00 C ATOM 181 O SER A 14 2.426 11.154 0.777 1.00 0.00 O ATOM 182 CB SER A 14 5.094 11.205 1.145 1.00 0.00 C ATOM 183 OG SER A 14 4.635 11.622 -0.129 1.00 0.00 O ATOM 0 H SER A 14 4.539 8.917 -0.496 1.00 0.00 H new ATOM 0 HA SER A 14 4.514 9.564 2.425 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.863 11.943 1.913 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.175 11.064 1.153 1.00 0.00 H new ATOM 0 HG SER A 14 3.713 11.947 -0.055 1.00 0.00 H new ATOM 189 N GLY A 15 2.114 9.049 1.395 1.00 0.00 N ATOM 190 CA GLY A 15 0.649 9.130 1.192 1.00 0.00 C ATOM 191 C GLY A 15 -0.080 8.307 2.264 1.00 0.00 C ATOM 192 O GLY A 15 0.546 7.692 3.106 1.00 0.00 O ATOM 0 H GLY A 15 2.458 8.145 1.720 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.325 10.170 1.238 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.391 8.759 0.200 1.00 0.00 H new ATOM 196 N PRO A 16 -1.393 8.312 2.209 1.00 0.00 N ATOM 197 CA PRO A 16 -2.180 7.555 3.166 1.00 0.00 C ATOM 198 C PRO A 16 -1.798 6.085 3.072 1.00 0.00 C ATOM 199 O PRO A 16 -1.162 5.683 2.124 1.00 0.00 O ATOM 200 CB PRO A 16 -3.644 7.771 2.752 1.00 0.00 C ATOM 201 CG PRO A 16 -3.635 8.704 1.508 1.00 0.00 C ATOM 202 CD PRO A 16 -2.164 9.041 1.194 1.00 0.00 C ATOM 0 HA PRO A 16 -2.014 7.871 4.196 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.122 6.820 2.517 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.212 8.220 3.566 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.106 8.213 0.657 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.203 9.613 1.706 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.891 8.726 0.187 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.982 10.114 1.253 1.00 0.00 H new ATOM 210 N THR A 17 -2.196 5.312 4.036 1.00 0.00 N ATOM 211 CA THR A 17 -1.812 3.868 4.008 1.00 0.00 C ATOM 212 C THR A 17 -2.988 2.963 4.346 1.00 0.00 C ATOM 213 O THR A 17 -2.849 1.755 4.377 1.00 0.00 O ATOM 214 CB THR A 17 -0.691 3.650 5.026 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.249 4.061 6.272 1.00 0.00 O ATOM 216 CG2 THR A 17 0.477 4.601 4.768 1.00 0.00 C ATOM 0 H THR A 17 -2.762 5.605 4.833 1.00 0.00 H new ATOM 0 HA THR A 17 -1.482 3.613 3.001 1.00 0.00 H new ATOM 0 HB THR A 17 -0.339 2.619 4.987 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.583 3.948 6.982 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.260 4.425 5.506 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.875 4.426 3.768 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.131 5.632 4.846 1.00 0.00 H new ATOM 224 N VAL A 18 -4.122 3.545 4.594 1.00 0.00 N ATOM 225 CA VAL A 18 -5.295 2.694 4.909 1.00 0.00 C ATOM 226 C VAL A 18 -5.897 2.155 3.612 1.00 0.00 C ATOM 227 O VAL A 18 -6.440 2.898 2.817 1.00 0.00 O ATOM 228 CB VAL A 18 -6.337 3.505 5.662 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.362 2.541 6.252 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.653 4.276 6.794 1.00 0.00 C ATOM 0 H VAL A 18 -4.287 4.552 4.593 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.976 1.860 5.534 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.827 4.210 4.990 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.119 3.104 6.797 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.837 1.978 5.448 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.863 1.851 6.933 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.396 4.860 7.338 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.174 3.573 7.476 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.901 4.945 6.376 1.00 0.00 H new ATOM 240 N CYS A 19 -5.787 0.871 3.427 1.00 0.00 N ATOM 241 CA CYS A 19 -6.328 0.259 2.180 1.00 0.00 C ATOM 242 C CYS A 19 -7.852 0.266 2.204 1.00 0.00 C ATOM 243 O CYS A 19 -8.459 0.151 3.252 1.00 0.00 O ATOM 244 CB CYS A 19 -5.850 -1.179 2.075 1.00 0.00 C ATOM 245 SG CYS A 19 -4.065 -1.489 1.942 1.00 0.00 S ATOM 0 H CYS A 19 -5.349 0.221 4.080 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.977 0.838 1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.216 -1.715 2.951 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.330 -1.626 1.204 1.00 0.00 H new ATOM 250 N ALA A 20 -8.446 0.409 1.054 1.00 0.00 N ATOM 251 CA ALA A 20 -9.930 0.397 1.006 1.00 0.00 C ATOM 252 C ALA A 20 -10.442 -0.932 1.579 1.00 0.00 C ATOM 253 O ALA A 20 -9.848 -1.971 1.362 1.00 0.00 O ATOM 254 CB ALA A 20 -10.382 0.538 -0.452 1.00 0.00 C ATOM 0 H ALA A 20 -7.975 0.532 0.158 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.330 1.223 1.594 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.471 0.530 -0.498 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.008 1.477 -0.860 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.988 -0.293 -1.037 1.00 0.00 H new ATOM 260 N SER A 21 -11.529 -0.876 2.299 1.00 0.00 N ATOM 261 CA SER A 21 -12.073 -2.131 2.903 1.00 0.00 C ATOM 262 C SER A 21 -12.069 -3.277 1.884 1.00 0.00 C ATOM 263 O SER A 21 -12.265 -3.064 0.703 1.00 0.00 O ATOM 264 CB SER A 21 -13.499 -1.879 3.376 1.00 0.00 C ATOM 265 OG SER A 21 -13.337 -1.146 4.582 1.00 0.00 O ATOM 0 H SER A 21 -12.060 -0.028 2.495 1.00 0.00 H new ATOM 0 HA SER A 21 -11.441 -2.417 3.744 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.070 -1.314 2.639 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.034 -2.813 3.546 1.00 0.00 H new ATOM 0 HG SER A 21 -14.217 -0.937 4.959 1.00 0.00 H new ATOM 271 N GLY A 22 -11.847 -4.471 2.371 1.00 0.00 N ATOM 272 CA GLY A 22 -11.823 -5.641 1.466 1.00 0.00 C ATOM 273 C GLY A 22 -10.382 -6.035 1.124 1.00 0.00 C ATOM 274 O GLY A 22 -10.104 -7.175 0.809 1.00 0.00 O ATOM 0 H GLY A 22 -11.682 -4.678 3.356 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.332 -6.481 1.937 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.369 -5.410 0.551 1.00 0.00 H new ATOM 278 N THR A 23 -9.502 -5.071 1.198 1.00 0.00 N ATOM 279 CA THR A 23 -8.069 -5.339 0.884 1.00 0.00 C ATOM 280 C THR A 23 -7.180 -5.052 2.089 1.00 0.00 C ATOM 281 O THR A 23 -7.581 -4.384 3.018 1.00 0.00 O ATOM 282 CB THR A 23 -7.644 -4.416 -0.256 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.524 -3.301 -0.170 1.00 0.00 O ATOM 284 CG2 THR A 23 -7.923 -5.046 -1.606 1.00 0.00 C ATOM 0 H THR A 23 -9.715 -4.109 1.463 1.00 0.00 H new ATOM 0 HA THR A 23 -7.962 -6.388 0.609 1.00 0.00 H new ATOM 0 HB THR A 23 -6.582 -4.184 -0.174 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.478 -2.917 0.730 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.610 -4.365 -2.397 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.370 -5.981 -1.692 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.990 -5.246 -1.701 1.00 0.00 H new ATOM 292 N THR A 24 -5.987 -5.573 2.034 1.00 0.00 N ATOM 293 CA THR A 24 -5.014 -5.341 3.142 1.00 0.00 C ATOM 294 C THR A 24 -3.718 -4.793 2.552 1.00 0.00 C ATOM 295 O THR A 24 -3.545 -4.797 1.356 1.00 0.00 O ATOM 296 CB THR A 24 -4.731 -6.658 3.866 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.020 -7.676 2.914 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.713 -6.877 5.010 1.00 0.00 C ATOM 0 H THR A 24 -5.641 -6.151 1.268 1.00 0.00 H new ATOM 0 HA THR A 24 -5.429 -4.627 3.854 1.00 0.00 H new ATOM 0 HB THR A 24 -3.712 -6.660 4.252 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.221 -7.857 2.376 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.488 -7.821 5.507 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.625 -6.060 5.726 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.729 -6.907 4.617 1.00 0.00 H new ATOM 306 N CYS A 25 -2.833 -4.340 3.395 1.00 0.00 N ATOM 307 CA CYS A 25 -1.550 -3.774 2.863 1.00 0.00 C ATOM 308 C CYS A 25 -0.442 -4.832 2.859 1.00 0.00 C ATOM 309 O CYS A 25 -0.092 -5.376 3.889 1.00 0.00 O ATOM 310 CB CYS A 25 -1.125 -2.584 3.723 1.00 0.00 C ATOM 311 SG CYS A 25 0.140 -1.473 3.039 1.00 0.00 S ATOM 0 H CYS A 25 -2.933 -4.334 4.410 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.714 -3.449 1.836 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.013 -1.991 3.941 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.757 -2.969 4.674 1.00 0.00 H new ATOM 316 N GLN A 26 0.083 -5.097 1.684 1.00 0.00 N ATOM 317 CA GLN A 26 1.179 -6.106 1.556 1.00 0.00 C ATOM 318 C GLN A 26 2.503 -5.426 1.199 1.00 0.00 C ATOM 319 O GLN A 26 2.650 -4.870 0.123 1.00 0.00 O ATOM 320 CB GLN A 26 0.817 -7.109 0.443 1.00 0.00 C ATOM 321 CG GLN A 26 -0.375 -7.968 0.883 1.00 0.00 C ATOM 322 CD GLN A 26 -1.591 -7.082 1.128 1.00 0.00 C ATOM 323 OE1 GLN A 26 -2.423 -7.402 2.084 1.00 0.00 O flip ATOM 324 NE2 GLN A 26 -1.796 -6.094 0.456 1.00 0.00 N flip ATOM 0 H GLN A 26 -0.202 -4.656 0.809 1.00 0.00 H new ATOM 0 HA GLN A 26 1.292 -6.620 2.511 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.572 -6.575 -0.475 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.674 -7.746 0.222 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.603 -8.709 0.117 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.124 -8.515 1.792 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.149 -5.842 -0.291 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.616 -5.515 0.637 1.00 0.00 H new ATOM 333 N VAL A 27 3.442 -5.481 2.110 1.00 0.00 N ATOM 334 CA VAL A 27 4.765 -4.858 1.826 1.00 0.00 C ATOM 335 C VAL A 27 5.514 -5.708 0.805 1.00 0.00 C ATOM 336 O VAL A 27 6.006 -6.771 1.121 1.00 0.00 O ATOM 337 CB VAL A 27 5.575 -4.772 3.122 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.890 -4.036 2.838 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.760 -3.994 4.164 1.00 0.00 C ATOM 0 H VAL A 27 3.350 -5.924 3.024 1.00 0.00 H new ATOM 0 HA VAL A 27 4.621 -3.855 1.425 1.00 0.00 H new ATOM 0 HB VAL A 27 5.792 -5.771 3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.475 -3.969 3.755 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.457 -4.582 2.085 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.674 -3.032 2.472 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.327 -3.926 5.092 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.554 -2.991 3.790 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.819 -4.512 4.351 1.00 0.00 H new ATOM 349 N LEU A 28 5.589 -5.222 -0.404 1.00 0.00 N ATOM 350 CA LEU A 28 6.272 -6.015 -1.459 1.00 0.00 C ATOM 351 C LEU A 28 7.776 -6.043 -1.173 1.00 0.00 C ATOM 352 O LEU A 28 8.385 -7.094 -1.096 1.00 0.00 O ATOM 353 CB LEU A 28 6.064 -5.331 -2.818 1.00 0.00 C ATOM 354 CG LEU A 28 6.087 -6.394 -3.943 1.00 0.00 C ATOM 355 CD1 LEU A 28 4.699 -7.037 -4.043 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.377 -5.744 -5.302 1.00 0.00 C ATOM 0 H LEU A 28 5.212 -4.322 -0.702 1.00 0.00 H new ATOM 0 HA LEU A 28 5.865 -7.026 -1.471 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.113 -4.798 -2.827 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.846 -4.591 -2.987 1.00 0.00 H new ATOM 0 HG LEU A 28 6.860 -7.125 -3.706 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.702 -7.788 -4.833 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.448 -7.510 -3.093 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.959 -6.271 -4.274 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.388 -6.510 -6.077 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.602 -5.011 -5.528 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.347 -5.248 -5.268 1.00 0.00 H new ATOM 368 N ASN A 29 8.336 -4.870 -1.025 1.00 0.00 N ATOM 369 CA ASN A 29 9.803 -4.753 -0.754 1.00 0.00 C ATOM 370 C ASN A 29 10.051 -3.460 0.092 1.00 0.00 C ATOM 371 O ASN A 29 9.122 -2.710 0.321 1.00 0.00 O ATOM 372 CB ASN A 29 10.518 -4.700 -2.119 1.00 0.00 C ATOM 373 CG ASN A 29 9.973 -5.822 -3.011 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.925 -5.606 -3.754 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 10.503 -6.914 -3.037 1.00 0.00 N flip ATOM 0 H ASN A 29 7.838 -3.982 -1.080 1.00 0.00 H new ATOM 0 HA ASN A 29 10.190 -5.599 -0.186 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.356 -3.731 -2.591 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.594 -4.814 -1.985 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.324 -7.096 -2.460 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.127 -7.649 -3.636 1.00 0.00 H new ATOM 382 N PRO A 30 11.292 -3.207 0.550 1.00 0.00 N ATOM 383 CA PRO A 30 11.561 -2.026 1.394 1.00 0.00 C ATOM 384 C PRO A 30 11.420 -0.711 0.614 1.00 0.00 C ATOM 385 O PRO A 30 12.000 0.292 0.973 1.00 0.00 O ATOM 386 CB PRO A 30 13.016 -2.201 1.867 1.00 0.00 C ATOM 387 CG PRO A 30 13.506 -3.578 1.332 1.00 0.00 C ATOM 388 CD PRO A 30 12.481 -4.036 0.285 1.00 0.00 C ATOM 0 HA PRO A 30 10.847 -1.965 2.216 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.644 -1.395 1.489 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.075 -2.167 2.955 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.498 -3.490 0.889 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.582 -4.303 2.142 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.853 -3.885 -0.728 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.256 -5.098 0.387 1.00 0.00 H new ATOM 396 N TYR A 31 10.655 -0.747 -0.431 1.00 0.00 N ATOM 397 CA TYR A 31 10.450 0.481 -1.235 1.00 0.00 C ATOM 398 C TYR A 31 9.114 0.397 -1.956 1.00 0.00 C ATOM 399 O TYR A 31 8.869 1.118 -2.902 1.00 0.00 O ATOM 400 CB TYR A 31 11.552 0.568 -2.285 1.00 0.00 C ATOM 401 CG TYR A 31 12.891 0.849 -1.610 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.284 2.142 -1.338 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.727 -0.192 -1.264 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.497 2.391 -0.730 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.940 0.056 -0.657 1.00 0.00 C ATOM 406 CZ TYR A 31 15.335 1.350 -0.384 1.00 0.00 C ATOM 407 OH TYR A 31 16.550 1.599 0.220 1.00 0.00 O ATOM 0 H TYR A 31 10.161 -1.575 -0.765 1.00 0.00 H new ATOM 0 HA TYR A 31 10.469 1.353 -0.581 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.606 -0.365 -2.846 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.323 1.357 -3.001 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.638 2.966 -1.603 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.429 -1.209 -1.470 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.793 3.409 -0.523 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.586 -0.768 -0.393 1.00 0.00 H new ATOM 0 HH TYR A 31 17.009 0.751 0.394 1.00 0.00 H new ATOM 417 N TYR A 32 8.270 -0.483 -1.497 1.00 0.00 N ATOM 418 CA TYR A 32 6.968 -0.640 -2.181 1.00 0.00 C ATOM 419 C TYR A 32 6.011 -1.525 -1.390 1.00 0.00 C ATOM 420 O TYR A 32 6.375 -2.591 -0.941 1.00 0.00 O ATOM 421 CB TYR A 32 7.233 -1.336 -3.508 1.00 0.00 C ATOM 422 CG TYR A 32 5.971 -1.322 -4.359 1.00 0.00 C ATOM 423 CD1 TYR A 32 5.412 -0.147 -4.806 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.381 -2.495 -4.687 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.265 -0.181 -5.578 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.268 -2.549 -5.424 1.00 0.00 C ATOM 427 CZ TYR A 32 3.679 -1.393 -5.894 1.00 0.00 C ATOM 428 OH TYR A 32 2.550 -1.447 -6.679 1.00 0.00 O ATOM 0 H TYR A 32 8.425 -1.089 -0.691 1.00 0.00 H new ATOM 0 HA TYR A 32 6.517 0.345 -2.296 1.00 0.00 H new ATOM 0 HB2 TYR A 32 8.044 -0.835 -4.036 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.553 -2.363 -3.333 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.868 0.799 -4.555 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.824 -3.417 -4.342 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.827 0.740 -5.934 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.825 -3.507 -5.654 1.00 0.00 H new ATOM 0 HH TYR A 32 1.788 -1.081 -6.182 1.00 0.00 H new ATOM 438 N SER A 33 4.809 -1.061 -1.233 1.00 0.00 N ATOM 439 CA SER A 33 3.795 -1.879 -0.536 1.00 0.00 C ATOM 440 C SER A 33 2.456 -1.682 -1.203 1.00 0.00 C ATOM 441 O SER A 33 1.858 -0.632 -1.097 1.00 0.00 O ATOM 442 CB SER A 33 3.680 -1.459 0.898 1.00 0.00 C ATOM 443 OG SER A 33 4.999 -1.571 1.410 1.00 0.00 O ATOM 0 H SER A 33 4.487 -0.150 -1.558 1.00 0.00 H new ATOM 0 HA SER A 33 4.097 -2.925 -0.583 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.307 -0.438 0.984 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.987 -2.099 1.444 1.00 0.00 H new ATOM 0 HG SER A 33 5.007 -1.309 2.354 1.00 0.00 H new ATOM 449 N GLN A 34 2.005 -2.704 -1.846 1.00 0.00 N ATOM 450 CA GLN A 34 0.710 -2.599 -2.584 1.00 0.00 C ATOM 451 C GLN A 34 -0.457 -3.193 -1.788 1.00 0.00 C ATOM 452 O GLN A 34 -0.298 -4.163 -1.073 1.00 0.00 O ATOM 453 CB GLN A 34 0.860 -3.369 -3.897 1.00 0.00 C ATOM 454 CG GLN A 34 -0.383 -3.153 -4.763 1.00 0.00 C ATOM 455 CD GLN A 34 0.012 -2.464 -6.067 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.286 -1.282 -6.097 1.00 0.00 O ATOM 457 NE2 GLN A 34 0.042 -3.162 -7.168 1.00 0.00 N ATOM 0 H GLN A 34 2.467 -3.612 -1.900 1.00 0.00 H new ATOM 0 HA GLN A 34 0.487 -1.546 -2.754 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.749 -3.031 -4.429 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.994 -4.431 -3.694 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.860 -4.109 -4.976 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.111 -2.546 -4.226 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.187 -4.156 -7.148 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.295 -2.714 -8.049 1.00 0.00 H new ATOM 466 N CYS A 35 -1.613 -2.585 -1.933 1.00 0.00 N ATOM 467 CA CYS A 35 -2.814 -3.107 -1.228 1.00 0.00 C ATOM 468 C CYS A 35 -3.422 -4.214 -2.073 1.00 0.00 C ATOM 469 O CYS A 35 -3.813 -3.977 -3.190 1.00 0.00 O ATOM 470 CB CYS A 35 -3.852 -1.984 -1.061 1.00 0.00 C ATOM 471 SG CYS A 35 -3.521 -0.687 0.163 1.00 0.00 S ATOM 0 H CYS A 35 -1.769 -1.756 -2.506 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.529 -3.483 -0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.980 -1.502 -2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.805 -2.447 -0.806 1.00 0.00 H new ATOM 476 N LEU A 36 -3.476 -5.403 -1.531 1.00 0.00 N ATOM 477 CA LEU A 36 -4.045 -6.547 -2.310 1.00 0.00 C ATOM 478 C LEU A 36 -4.977 -7.384 -1.432 1.00 0.00 C ATOM 479 O LEU A 36 -5.492 -8.354 -1.962 1.00 0.00 O ATOM 480 CB LEU A 36 -2.894 -7.426 -2.810 1.00 0.00 C ATOM 481 CG LEU A 36 -2.012 -6.617 -3.781 1.00 0.00 C ATOM 482 CD1 LEU A 36 -0.764 -7.438 -4.121 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.794 -6.314 -5.076 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.121 -7.004 -0.282 1.00 0.00 O ATOM 0 H LEU A 36 -3.154 -5.632 -0.591 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.617 -6.157 -3.152 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.298 -7.777 -1.967 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.289 -8.310 -3.311 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.724 -5.676 -3.312 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.133 -6.874 -4.808 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.208 -7.649 -3.208 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.062 -8.376 -4.589 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.163 -5.742 -5.757 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.086 -7.250 -5.552 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.686 -5.736 -4.835 1.00 0.00 H new TER 496 LEU A 36