USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 346 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 15 GLN : amide:sc= 0.866 K(o=2.9,f=0.79) USER MOD Set 1.2: A 19 TYR OH : rot 171:sc= 2.06 USER MOD Single : A 5 GLN : amide:sc= -0.0561 X(o=-0.056,f=-0.24) USER MOD Single : A 8 THR OG1 : rot -170:sc= -0.752 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0674 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ -153:sc= 1.55 (180deg=0.099) USER MOD Single : B 3 ASN : amide:sc= -10.8! C(o=-11!,f=-17!) USER MOD Single : B 4 GLN : amide:sc= -0.029 X(o=-0.029,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -4.21 K(o=-4.2,f=-2) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0175 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 120:sc= -2! USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.658 5.261 2.925 1.00 0.00 N ATOM 11 CA ILE A 2 -7.099 4.497 1.775 1.00 0.00 C ATOM 12 C ILE A 2 -6.692 5.464 0.664 1.00 0.00 C ATOM 13 O ILE A 2 -5.543 5.840 0.539 1.00 0.00 O ATOM 14 CB ILE A 2 -8.157 3.526 1.251 1.00 0.00 C ATOM 15 CG1 ILE A 2 -8.531 2.539 2.362 1.00 0.00 C ATOM 16 CG2 ILE A 2 -7.597 2.764 0.047 1.00 0.00 C ATOM 17 CD1 ILE A 2 -7.407 1.517 2.547 1.00 0.00 C ATOM 0 HA ILE A 2 -6.222 3.938 2.101 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.045 4.079 0.944 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.704 3.076 3.295 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.461 2.029 2.110 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.350 2.071 -0.328 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.331 3.471 -0.739 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.710 2.207 0.349 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.678 0.818 3.338 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.255 0.971 1.616 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.487 2.034 2.819 1.00 0.00 H new ATOM 29 N VAL A 3 -7.628 5.865 -0.144 1.00 0.00 N ATOM 30 CA VAL A 3 -7.315 6.806 -1.252 1.00 0.00 C ATOM 31 C VAL A 3 -6.749 8.095 -0.663 1.00 0.00 C ATOM 32 O VAL A 3 -5.752 8.619 -1.113 1.00 0.00 O ATOM 33 CB VAL A 3 -8.611 7.081 -2.043 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.717 8.554 -2.465 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.621 6.206 -3.294 1.00 0.00 C ATOM 0 H VAL A 3 -8.605 5.579 -0.085 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.573 6.380 -1.927 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.459 6.851 -1.398 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.643 8.708 -3.020 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.716 9.188 -1.578 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.868 8.813 -3.097 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -9.533 6.392 -3.861 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.755 6.444 -3.911 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.582 5.156 -3.004 1.00 0.00 H new ATOM 45 N GLU A 4 -7.397 8.605 0.332 1.00 0.00 N ATOM 46 CA GLU A 4 -6.924 9.869 0.960 1.00 0.00 C ATOM 47 C GLU A 4 -5.483 9.707 1.451 1.00 0.00 C ATOM 48 O GLU A 4 -4.806 10.674 1.737 1.00 0.00 O ATOM 49 CB GLU A 4 -7.828 10.217 2.144 1.00 0.00 C ATOM 50 CG GLU A 4 -9.289 10.194 1.694 1.00 0.00 C ATOM 51 CD GLU A 4 -10.141 10.979 2.692 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.945 12.179 2.796 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.978 10.367 3.337 1.00 0.00 O ATOM 0 H GLU A 4 -8.239 8.204 0.745 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.960 10.669 0.220 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.675 9.504 2.954 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.572 11.202 2.534 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.381 10.629 0.699 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.644 9.166 1.626 1.00 0.00 H new ATOM 60 N GLN A 5 -5.008 8.497 1.564 1.00 0.00 N ATOM 61 CA GLN A 5 -3.612 8.295 2.050 1.00 0.00 C ATOM 62 C GLN A 5 -2.693 7.896 0.896 1.00 0.00 C ATOM 63 O GLN A 5 -1.587 8.384 0.774 1.00 0.00 O ATOM 64 CB GLN A 5 -3.596 7.198 3.117 1.00 0.00 C ATOM 65 CG GLN A 5 -2.644 7.599 4.245 1.00 0.00 C ATOM 66 CD GLN A 5 -3.411 8.386 5.309 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.423 7.933 5.807 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.968 9.556 5.683 1.00 0.00 N ATOM 0 H GLN A 5 -5.522 7.644 1.343 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.252 9.231 2.476 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.600 7.045 3.511 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.278 6.253 2.677 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.195 6.710 4.689 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.829 8.204 3.848 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.119 9.937 5.266 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.471 10.089 6.392 1.00 0.00 H new ATOM 77 N CYS A 6 -3.132 7.008 0.057 1.00 0.00 N ATOM 78 CA CYS A 6 -2.271 6.571 -1.081 1.00 0.00 C ATOM 79 C CYS A 6 -2.529 7.447 -2.307 1.00 0.00 C ATOM 80 O CYS A 6 -1.647 7.676 -3.110 1.00 0.00 O ATOM 81 CB CYS A 6 -2.585 5.118 -1.436 1.00 0.00 C ATOM 82 SG CYS A 6 -2.166 4.040 -0.043 1.00 0.00 S ATOM 0 H CYS A 6 -4.048 6.563 0.105 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.227 6.664 -0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.642 5.015 -1.682 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.021 4.820 -2.320 1.00 0.00 H new ATOM 87 N CYS A 7 -3.727 7.927 -2.474 1.00 0.00 N ATOM 88 CA CYS A 7 -4.020 8.773 -3.663 1.00 0.00 C ATOM 89 C CYS A 7 -3.603 10.218 -3.387 1.00 0.00 C ATOM 90 O CYS A 7 -2.783 10.784 -4.083 1.00 0.00 O ATOM 91 CB CYS A 7 -5.519 8.736 -3.965 1.00 0.00 C ATOM 92 SG CYS A 7 -5.858 9.511 -5.571 1.00 0.00 S ATOM 0 H CYS A 7 -4.513 7.772 -1.843 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.463 8.388 -4.517 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.870 7.704 -3.970 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.068 9.256 -3.180 1.00 0.00 H new ATOM 97 N THR A 8 -4.170 10.824 -2.380 1.00 0.00 N ATOM 98 CA THR A 8 -3.814 12.236 -2.064 1.00 0.00 C ATOM 99 C THR A 8 -2.300 12.356 -1.894 1.00 0.00 C ATOM 100 O THR A 8 -1.739 13.431 -1.977 1.00 0.00 O ATOM 101 CB THR A 8 -4.511 12.666 -0.770 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.899 12.371 -0.859 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.321 14.168 -0.560 1.00 0.00 C ATOM 0 H THR A 8 -4.864 10.403 -1.763 1.00 0.00 H new ATOM 0 HA THR A 8 -4.139 12.881 -2.880 1.00 0.00 H new ATOM 0 HB THR A 8 -4.077 12.126 0.072 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.370 12.784 -0.106 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.818 14.472 0.361 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.257 14.394 -0.490 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.753 14.710 -1.401 1.00 0.00 H new ATOM 111 N SER A 9 -1.633 11.262 -1.660 1.00 0.00 N ATOM 112 CA SER A 9 -0.154 11.318 -1.487 1.00 0.00 C ATOM 113 C SER A 9 0.415 9.902 -1.402 1.00 0.00 C ATOM 114 O SER A 9 -0.153 8.958 -1.908 1.00 0.00 O ATOM 115 CB SER A 9 0.183 12.072 -0.198 1.00 0.00 C ATOM 116 OG SER A 9 1.466 12.671 -0.327 1.00 0.00 O ATOM 0 H SER A 9 -2.046 10.333 -1.581 1.00 0.00 H new ATOM 0 HA SER A 9 0.284 11.834 -2.342 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.570 12.836 -0.002 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.172 11.388 0.651 1.00 0.00 H new ATOM 0 HG SER A 9 1.685 13.156 0.496 1.00 0.00 H new ATOM 122 N ILE A 10 1.542 9.756 -0.769 1.00 0.00 N ATOM 123 CA ILE A 10 2.171 8.412 -0.646 1.00 0.00 C ATOM 124 C ILE A 10 1.741 7.762 0.671 1.00 0.00 C ATOM 125 O ILE A 10 1.435 8.431 1.637 1.00 0.00 O ATOM 126 CB ILE A 10 3.694 8.562 -0.656 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.136 9.214 -1.969 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.347 7.184 -0.528 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.722 10.686 -1.978 1.00 0.00 C ATOM 0 H ILE A 10 2.060 10.516 -0.327 1.00 0.00 H new ATOM 0 HA ILE A 10 1.855 7.788 -1.482 1.00 0.00 H new ATOM 0 HB ILE A 10 4.000 9.188 0.182 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.217 9.129 -2.083 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.685 8.694 -2.814 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.431 7.293 -0.535 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.035 6.719 0.407 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.040 6.557 -1.365 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.038 11.147 -2.914 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.638 10.760 -1.885 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.194 11.202 -1.142 1.00 0.00 H new ATOM 141 N CYS A 11 1.728 6.459 0.717 1.00 0.00 N ATOM 142 CA CYS A 11 1.333 5.760 1.970 1.00 0.00 C ATOM 143 C CYS A 11 2.351 4.660 2.270 1.00 0.00 C ATOM 144 O CYS A 11 3.412 4.606 1.681 1.00 0.00 O ATOM 145 CB CYS A 11 -0.061 5.153 1.809 1.00 0.00 C ATOM 146 SG CYS A 11 -0.181 4.306 0.215 1.00 0.00 S ATOM 0 H CYS A 11 1.975 5.847 -0.061 1.00 0.00 H new ATOM 0 HA CYS A 11 1.311 6.471 2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.258 4.451 2.620 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.818 5.935 1.873 1.00 0.00 H new ATOM 151 N SER A 12 2.047 3.791 3.188 1.00 0.00 N ATOM 152 CA SER A 12 3.010 2.706 3.533 1.00 0.00 C ATOM 153 C SER A 12 2.938 1.582 2.496 1.00 0.00 C ATOM 154 O SER A 12 1.878 1.087 2.174 1.00 0.00 O ATOM 155 CB SER A 12 2.663 2.146 4.912 1.00 0.00 C ATOM 156 OG SER A 12 3.846 2.059 5.695 1.00 0.00 O ATOM 0 H SER A 12 1.174 3.782 3.716 1.00 0.00 H new ATOM 0 HA SER A 12 4.020 3.116 3.540 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.933 2.788 5.405 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.206 1.162 4.813 1.00 0.00 H new ATOM 0 HG SER A 12 3.626 1.702 6.581 1.00 0.00 H new ATOM 162 N LEU A 13 4.062 1.161 1.981 1.00 0.00 N ATOM 163 CA LEU A 13 4.048 0.056 0.983 1.00 0.00 C ATOM 164 C LEU A 13 3.635 -1.227 1.701 1.00 0.00 C ATOM 165 O LEU A 13 3.022 -2.105 1.128 1.00 0.00 O ATOM 166 CB LEU A 13 5.445 -0.111 0.374 1.00 0.00 C ATOM 167 CG LEU A 13 5.479 -1.321 -0.572 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.583 -2.613 0.240 1.00 0.00 C ATOM 169 CD2 LEU A 13 4.205 -1.362 -1.424 1.00 0.00 C ATOM 0 H LEU A 13 4.984 1.533 2.208 1.00 0.00 H new ATOM 0 HA LEU A 13 3.346 0.280 0.180 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.721 0.792 -0.171 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.181 -0.242 1.168 1.00 0.00 H new ATOM 0 HG LEU A 13 6.347 -1.228 -1.225 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.607 -3.467 -0.437 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.496 -2.596 0.835 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.721 -2.698 0.901 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.241 -2.224 -2.090 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.334 -1.442 -0.773 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.133 -0.449 -2.015 1.00 0.00 H new ATOM 181 N TYR A 14 3.955 -1.331 2.965 1.00 0.00 N ATOM 182 CA TYR A 14 3.569 -2.544 3.729 1.00 0.00 C ATOM 183 C TYR A 14 2.050 -2.613 3.800 1.00 0.00 C ATOM 184 O TYR A 14 1.446 -3.622 3.495 1.00 0.00 O ATOM 185 CB TYR A 14 4.149 -2.479 5.144 1.00 0.00 C ATOM 186 CG TYR A 14 4.461 -3.877 5.621 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.337 -4.687 4.886 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.874 -4.368 6.797 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.627 -5.985 5.325 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.164 -5.666 7.236 1.00 0.00 C ATOM 191 CZ TYR A 14 5.041 -6.474 6.500 1.00 0.00 C ATOM 192 OH TYR A 14 5.327 -7.753 6.932 1.00 0.00 O ATOM 0 H TYR A 14 4.466 -0.627 3.497 1.00 0.00 H new ATOM 0 HA TYR A 14 3.960 -3.431 3.231 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.053 -1.870 5.151 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.438 -2.002 5.819 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.789 -4.310 3.980 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.198 -3.745 7.364 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.302 -6.609 4.758 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.712 -6.044 8.141 1.00 0.00 H new ATOM 0 HH TYR A 14 4.839 -7.934 7.762 1.00 0.00 H new ATOM 202 N GLN A 15 1.425 -1.538 4.183 1.00 0.00 N ATOM 203 CA GLN A 15 -0.060 -1.536 4.252 1.00 0.00 C ATOM 204 C GLN A 15 -0.599 -1.717 2.835 1.00 0.00 C ATOM 205 O GLN A 15 -1.598 -2.372 2.616 1.00 0.00 O ATOM 206 CB GLN A 15 -0.563 -0.220 4.875 1.00 0.00 C ATOM 207 CG GLN A 15 -0.766 0.851 3.797 1.00 0.00 C ATOM 208 CD GLN A 15 -1.279 2.138 4.447 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.705 2.620 5.403 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.342 2.722 3.963 1.00 0.00 N ATOM 0 H GLN A 15 1.876 -0.663 4.451 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.414 -2.350 4.884 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.502 -0.397 5.400 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.154 0.134 5.615 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.173 1.042 3.278 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.477 0.500 3.050 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.825 2.318 3.160 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.689 3.582 4.388 1.00 0.00 H new ATOM 219 N LEU A 16 0.080 -1.162 1.869 1.00 0.00 N ATOM 220 CA LEU A 16 -0.375 -1.327 0.459 1.00 0.00 C ATOM 221 C LEU A 16 -0.403 -2.815 0.142 1.00 0.00 C ATOM 222 O LEU A 16 -1.317 -3.320 -0.477 1.00 0.00 O ATOM 223 CB LEU A 16 0.597 -0.629 -0.495 1.00 0.00 C ATOM 224 CG LEU A 16 0.299 -1.060 -1.934 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.751 0.032 -2.898 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.056 -2.347 -2.258 1.00 0.00 C ATOM 0 H LEU A 16 0.925 -0.605 1.993 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.364 -0.886 0.337 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.502 0.453 -0.401 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.624 -0.882 -0.234 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.773 -1.229 -2.038 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.539 -0.276 -3.922 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.216 0.956 -2.678 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.822 0.198 -2.784 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.840 -2.648 -3.283 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.127 -2.177 -2.148 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.742 -3.136 -1.574 1.00 0.00 H new ATOM 238 N GLU A 17 0.597 -3.519 0.583 1.00 0.00 N ATOM 239 CA GLU A 17 0.644 -4.983 0.338 1.00 0.00 C ATOM 240 C GLU A 17 -0.512 -5.628 1.092 1.00 0.00 C ATOM 241 O GLU A 17 -1.102 -6.595 0.651 1.00 0.00 O ATOM 242 CB GLU A 17 1.977 -5.542 0.837 1.00 0.00 C ATOM 243 CG GLU A 17 1.960 -7.068 0.749 1.00 0.00 C ATOM 244 CD GLU A 17 3.326 -7.565 0.269 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.318 -6.974 0.661 1.00 0.00 O ATOM 246 OE2 GLU A 17 3.354 -8.527 -0.481 1.00 0.00 O ATOM 0 H GLU A 17 1.388 -3.142 1.105 1.00 0.00 H new ATOM 0 HA GLU A 17 0.556 -5.196 -0.727 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.797 -5.143 0.240 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.151 -5.229 1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.727 -7.497 1.724 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.180 -7.395 0.062 1.00 0.00 H new ATOM 253 N ASN A 18 -0.856 -5.073 2.217 1.00 0.00 N ATOM 254 CA ASN A 18 -1.998 -5.615 3.001 1.00 0.00 C ATOM 255 C ASN A 18 -3.245 -5.558 2.124 1.00 0.00 C ATOM 256 O ASN A 18 -4.232 -6.223 2.370 1.00 0.00 O ATOM 257 CB ASN A 18 -2.216 -4.755 4.244 1.00 0.00 C ATOM 258 CG ASN A 18 -2.052 -5.611 5.498 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.989 -5.657 6.084 1.00 0.00 O ATOM 260 ND2 ASN A 18 -3.070 -6.300 5.937 1.00 0.00 N ATOM 0 H ASN A 18 -0.393 -4.263 2.630 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.793 -6.641 3.307 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.502 -3.932 4.258 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.212 -4.313 4.222 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.973 -6.877 6.772 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.962 -6.261 5.445 1.00 0.00 H new ATOM 267 N TYR A 19 -3.195 -4.759 1.095 1.00 0.00 N ATOM 268 CA TYR A 19 -4.355 -4.628 0.174 1.00 0.00 C ATOM 269 C TYR A 19 -4.633 -5.970 -0.520 1.00 0.00 C ATOM 270 O TYR A 19 -5.604 -6.112 -1.236 1.00 0.00 O ATOM 271 CB TYR A 19 -4.029 -3.572 -0.887 1.00 0.00 C ATOM 272 CG TYR A 19 -3.837 -2.212 -0.241 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.008 -2.049 1.142 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.489 -1.108 -1.034 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.832 -0.789 1.727 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.312 0.151 -0.447 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.484 0.311 0.933 1.00 0.00 C ATOM 278 OH TYR A 19 -3.309 1.553 1.509 1.00 0.00 O ATOM 0 H TYR A 19 -2.388 -4.184 0.851 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.236 -4.332 0.744 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.125 -3.856 -1.426 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.835 -3.523 -1.619 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.276 -2.896 1.756 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.357 -1.229 -2.099 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.965 -0.665 2.792 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.043 0.999 -1.059 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.927 2.169 0.849 1.00 0.00 H new ATOM 288 N CYS A 20 -3.787 -6.951 -0.327 1.00 0.00 N ATOM 289 CA CYS A 20 -4.008 -8.272 -0.986 1.00 0.00 C ATOM 290 C CYS A 20 -5.405 -8.797 -0.666 1.00 0.00 C ATOM 291 O CYS A 20 -6.274 -8.078 -0.217 1.00 0.00 O ATOM 292 CB CYS A 20 -2.981 -9.284 -0.477 1.00 0.00 C ATOM 293 SG CYS A 20 -2.208 -10.122 -1.882 1.00 0.00 S ATOM 0 H CYS A 20 -2.954 -6.893 0.258 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.903 -8.140 -2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.222 -8.778 0.120 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.465 -10.013 0.173 1.00 0.00 H new ATOM 298 N ASN A 21 -5.614 -10.060 -0.893 1.00 0.00 N ATOM 299 CA ASN A 21 -6.943 -10.668 -0.609 1.00 0.00 C ATOM 300 C ASN A 21 -7.185 -10.670 0.901 1.00 0.00 C ATOM 301 O ASN A 21 -6.338 -11.180 1.615 1.00 0.00 O ATOM 302 CB ASN A 21 -6.967 -12.105 -1.135 1.00 0.00 C ATOM 303 CG ASN A 21 -8.277 -12.782 -0.726 1.00 0.00 C ATOM 304 OD1 ASN A 21 -8.265 -13.802 -0.066 1.00 0.00 O ATOM 305 ND2 ASN A 21 -9.413 -12.256 -1.095 1.00 0.00 N ATOM 306 OXT ASN A 21 -8.212 -10.159 1.319 1.00 0.00 O ATOM 0 H ASN A 21 -4.917 -10.704 -1.266 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.725 -10.090 -1.102 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.869 -12.107 -2.221 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.119 -12.662 -0.737 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.291 -12.701 -0.829 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -9.422 -11.400 -1.649 1.00 0.00 H new ATOM 314 N PHE B 1 6.190 1.460 -6.634 1.00 0.00 N ATOM 315 CA PHE B 1 5.689 2.182 -5.431 1.00 0.00 C ATOM 316 C PHE B 1 6.847 2.931 -4.767 1.00 0.00 C ATOM 317 O PHE B 1 7.319 2.554 -3.714 1.00 0.00 O ATOM 318 CB PHE B 1 5.097 1.175 -4.440 1.00 0.00 C ATOM 319 CG PHE B 1 5.973 -0.054 -4.383 1.00 0.00 C ATOM 320 CD1 PHE B 1 5.746 -1.119 -5.265 1.00 0.00 C ATOM 321 CD2 PHE B 1 7.015 -0.130 -3.448 1.00 0.00 C ATOM 322 CE1 PHE B 1 6.559 -2.259 -5.213 1.00 0.00 C ATOM 323 CE2 PHE B 1 7.829 -1.271 -3.397 1.00 0.00 C ATOM 324 CZ PHE B 1 7.601 -2.334 -4.279 1.00 0.00 C ATOM 0 H1 PHE B 1 5.415 1.345 -7.318 1.00 0.00 H new ATOM 0 H2 PHE B 1 6.959 2.006 -7.071 1.00 0.00 H new ATOM 0 H3 PHE B 1 6.546 0.524 -6.354 1.00 0.00 H new ATOM 0 HA PHE B 1 4.919 2.894 -5.729 1.00 0.00 H new ATOM 0 HB2 PHE B 1 5.020 1.625 -3.450 1.00 0.00 H new ATOM 0 HB3 PHE B 1 4.087 0.900 -4.745 1.00 0.00 H new ATOM 0 HD1 PHE B 1 4.944 -1.061 -5.986 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.191 0.690 -2.767 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.383 -3.080 -5.893 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.632 -1.330 -2.677 1.00 0.00 H new ATOM 0 HZ PHE B 1 8.228 -3.212 -4.240 1.00 0.00 H new ATOM 336 N VAL B 2 7.313 3.988 -5.376 1.00 0.00 N ATOM 337 CA VAL B 2 8.446 4.747 -4.770 1.00 0.00 C ATOM 338 C VAL B 2 7.922 5.759 -3.768 1.00 0.00 C ATOM 339 O VAL B 2 8.284 5.760 -2.609 1.00 0.00 O ATOM 340 CB VAL B 2 9.276 5.447 -5.863 1.00 0.00 C ATOM 341 CG1 VAL B 2 8.386 6.309 -6.766 1.00 0.00 C ATOM 342 CG2 VAL B 2 10.324 6.342 -5.199 1.00 0.00 C ATOM 0 H VAL B 2 6.962 4.357 -6.260 1.00 0.00 H new ATOM 0 HA VAL B 2 9.095 4.044 -4.248 1.00 0.00 H new ATOM 0 HB VAL B 2 9.755 4.683 -6.475 1.00 0.00 H new ATOM 0 HG11 VAL B 2 8.999 6.791 -7.528 1.00 0.00 H new ATOM 0 HG12 VAL B 2 7.638 5.679 -7.247 1.00 0.00 H new ATOM 0 HG13 VAL B 2 7.888 7.071 -6.166 1.00 0.00 H new ATOM 0 HG21 VAL B 2 10.915 6.841 -5.967 1.00 0.00 H new ATOM 0 HG22 VAL B 2 9.826 7.090 -4.582 1.00 0.00 H new ATOM 0 HG23 VAL B 2 10.979 5.734 -4.575 1.00 0.00 H new ATOM 352 N ASN B 3 7.066 6.589 -4.226 1.00 0.00 N ATOM 353 CA ASN B 3 6.445 7.644 -3.364 1.00 0.00 C ATOM 354 C ASN B 3 6.063 8.856 -4.218 1.00 0.00 C ATOM 355 O ASN B 3 6.765 9.847 -4.251 1.00 0.00 O ATOM 356 CB ASN B 3 7.428 8.094 -2.278 1.00 0.00 C ATOM 357 CG ASN B 3 8.824 8.262 -2.882 1.00 0.00 C ATOM 358 OD1 ASN B 3 8.975 8.328 -4.086 1.00 0.00 O ATOM 359 ND2 ASN B 3 9.860 8.336 -2.089 1.00 0.00 N ATOM 0 H ASN B 3 6.746 6.597 -5.194 1.00 0.00 H new ATOM 0 HA ASN B 3 5.555 7.224 -2.895 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.095 9.035 -1.840 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.456 7.360 -1.473 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.795 8.449 -2.481 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.734 8.281 -1.078 1.00 0.00 H new ATOM 366 N GLN B 4 4.954 8.793 -4.904 1.00 0.00 N ATOM 367 CA GLN B 4 4.533 9.951 -5.744 1.00 0.00 C ATOM 368 C GLN B 4 3.036 9.843 -6.042 1.00 0.00 C ATOM 369 O GLN B 4 2.632 9.677 -7.176 1.00 0.00 O ATOM 370 CB GLN B 4 5.319 9.946 -7.057 1.00 0.00 C ATOM 371 CG GLN B 4 6.333 11.094 -7.047 1.00 0.00 C ATOM 372 CD GLN B 4 7.396 10.853 -8.120 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.483 11.590 -9.083 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.217 9.847 -7.994 1.00 0.00 N ATOM 0 H GLN B 4 4.323 7.992 -4.919 1.00 0.00 H new ATOM 0 HA GLN B 4 4.732 10.880 -5.209 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.833 8.993 -7.182 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.638 10.054 -7.902 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.826 12.041 -7.230 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.803 11.168 -6.066 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.145 9.228 -7.186 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.931 9.679 -8.703 1.00 0.00 H new ATOM 383 N HIS B 5 2.210 9.929 -5.034 1.00 0.00 N ATOM 384 CA HIS B 5 0.740 9.819 -5.261 1.00 0.00 C ATOM 385 C HIS B 5 0.447 8.483 -5.947 1.00 0.00 C ATOM 386 O HIS B 5 0.783 8.275 -7.096 1.00 0.00 O ATOM 387 CB HIS B 5 0.264 10.977 -6.142 1.00 0.00 C ATOM 388 CG HIS B 5 0.359 12.263 -5.365 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.442 13.107 -5.501 1.00 0.00 N ATOM 390 CD2 HIS B 5 -0.489 12.829 -4.453 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.226 14.144 -4.681 1.00 0.00 C ATOM 392 NE2 HIS B 5 0.057 14.019 -4.018 1.00 0.00 N ATOM 0 H HIS B 5 2.490 10.071 -4.063 1.00 0.00 H new ATOM 0 HA HIS B 5 0.212 9.866 -4.309 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.873 11.037 -7.044 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.764 10.807 -6.462 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -1.431 12.413 -4.127 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.903 14.977 -4.565 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -0.339 14.668 -3.338 1.00 0.00 H new ATOM 400 N LEU B 6 -0.150 7.566 -5.241 1.00 0.00 N ATOM 401 CA LEU B 6 -0.437 6.228 -5.838 1.00 0.00 C ATOM 402 C LEU B 6 -1.846 6.220 -6.406 1.00 0.00 C ATOM 403 O LEU B 6 -2.074 5.941 -7.566 1.00 0.00 O ATOM 404 CB LEU B 6 -0.344 5.149 -4.744 1.00 0.00 C ATOM 405 CG LEU B 6 1.102 4.970 -4.248 1.00 0.00 C ATOM 406 CD1 LEU B 6 1.873 6.284 -4.355 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.080 4.531 -2.782 1.00 0.00 C ATOM 0 H LEU B 6 -0.453 7.683 -4.274 1.00 0.00 H new ATOM 0 HA LEU B 6 0.286 6.024 -6.628 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -0.986 5.423 -3.906 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.716 4.201 -5.134 1.00 0.00 H new ATOM 0 HG LEU B 6 1.592 4.217 -4.865 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.893 6.137 -4.000 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.894 6.610 -5.395 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.383 7.044 -3.747 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.102 4.403 -2.425 1.00 0.00 H new ATOM 0 HD22 LEU B 6 0.579 5.291 -2.182 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.543 3.586 -2.693 1.00 0.00 H new ATOM 419 N CYS B 7 -2.787 6.505 -5.574 1.00 0.00 N ATOM 420 CA CYS B 7 -4.212 6.504 -6.013 1.00 0.00 C ATOM 421 C CYS B 7 -4.621 5.077 -6.389 1.00 0.00 C ATOM 422 O CYS B 7 -3.857 4.142 -6.246 1.00 0.00 O ATOM 423 CB CYS B 7 -4.399 7.430 -7.220 1.00 0.00 C ATOM 424 SG CYS B 7 -4.218 9.154 -6.700 1.00 0.00 S ATOM 0 H CYS B 7 -2.639 6.743 -4.593 1.00 0.00 H new ATOM 0 HA CYS B 7 -4.838 6.865 -5.197 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.664 7.193 -7.990 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.384 7.274 -7.661 1.00 0.00 H new ATOM 429 N GLY B 8 -5.825 4.903 -6.858 1.00 0.00 N ATOM 430 CA GLY B 8 -6.296 3.538 -7.231 1.00 0.00 C ATOM 431 C GLY B 8 -5.335 2.884 -8.229 1.00 0.00 C ATOM 432 O GLY B 8 -4.725 1.875 -7.941 1.00 0.00 O ATOM 0 H GLY B 8 -6.506 5.649 -7.000 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.376 2.919 -6.337 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.293 3.599 -7.666 1.00 0.00 H new ATOM 436 N SER B 9 -5.211 3.434 -9.406 1.00 0.00 N ATOM 437 CA SER B 9 -4.309 2.823 -10.426 1.00 0.00 C ATOM 438 C SER B 9 -2.995 2.364 -9.785 1.00 0.00 C ATOM 439 O SER B 9 -2.754 1.183 -9.643 1.00 0.00 O ATOM 440 CB SER B 9 -4.010 3.834 -11.528 1.00 0.00 C ATOM 441 OG SER B 9 -4.114 5.150 -11.002 1.00 0.00 O ATOM 0 H SER B 9 -5.695 4.280 -9.706 1.00 0.00 H new ATOM 0 HA SER B 9 -4.813 1.955 -10.852 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.009 3.668 -11.927 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.709 3.705 -12.355 1.00 0.00 H new ATOM 0 HG SER B 9 -3.920 5.801 -11.709 1.00 0.00 H new ATOM 447 N ASP B 10 -2.133 3.281 -9.411 1.00 0.00 N ATOM 448 CA ASP B 10 -0.830 2.873 -8.798 1.00 0.00 C ATOM 449 C ASP B 10 -1.059 1.717 -7.842 1.00 0.00 C ATOM 450 O ASP B 10 -0.406 0.696 -7.919 1.00 0.00 O ATOM 451 CB ASP B 10 -0.213 4.039 -8.031 1.00 0.00 C ATOM 452 CG ASP B 10 -0.050 5.241 -8.964 1.00 0.00 C ATOM 453 OD1 ASP B 10 -0.939 5.465 -9.770 1.00 0.00 O ATOM 454 OD2 ASP B 10 0.958 5.918 -8.855 1.00 0.00 O ATOM 0 H ASP B 10 -2.275 4.287 -9.503 1.00 0.00 H new ATOM 0 HA ASP B 10 -0.150 2.570 -9.594 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.846 4.306 -7.185 1.00 0.00 H new ATOM 0 HB3 ASP B 10 0.756 3.748 -7.625 1.00 0.00 H new ATOM 459 N LEU B 11 -1.996 1.859 -6.956 1.00 0.00 N ATOM 460 CA LEU B 11 -2.284 0.749 -6.013 1.00 0.00 C ATOM 461 C LEU B 11 -2.356 -0.529 -6.834 1.00 0.00 C ATOM 462 O LEU B 11 -1.378 -1.228 -6.991 1.00 0.00 O ATOM 463 CB LEU B 11 -3.629 1.006 -5.316 1.00 0.00 C ATOM 464 CG LEU B 11 -3.411 1.652 -3.939 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.147 2.510 -3.951 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.609 2.543 -3.605 1.00 0.00 C ATOM 0 H LEU B 11 -2.574 2.692 -6.843 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.511 0.670 -5.248 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -4.247 1.657 -5.935 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.170 0.067 -5.201 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.305 0.865 -3.193 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.005 2.962 -2.969 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.286 1.886 -4.192 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.247 3.295 -4.701 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.459 3.004 -2.629 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.706 3.321 -4.362 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.517 1.940 -3.586 1.00 0.00 H new ATOM 478 N VAL B 12 -3.514 -0.824 -7.354 1.00 0.00 N ATOM 479 CA VAL B 12 -3.693 -2.052 -8.196 1.00 0.00 C ATOM 480 C VAL B 12 -2.405 -2.316 -8.986 1.00 0.00 C ATOM 481 O VAL B 12 -2.032 -3.448 -9.223 1.00 0.00 O ATOM 482 CB VAL B 12 -4.908 -1.885 -9.158 1.00 0.00 C ATOM 483 CG1 VAL B 12 -5.505 -0.484 -9.045 1.00 0.00 C ATOM 484 CG2 VAL B 12 -4.496 -2.103 -10.618 1.00 0.00 C ATOM 0 H VAL B 12 -4.357 -0.263 -7.233 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.896 -2.906 -7.550 1.00 0.00 H new ATOM 0 HB VAL B 12 -5.644 -2.633 -8.865 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.351 -0.393 -9.726 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.842 -0.314 -8.023 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.748 0.256 -9.305 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.365 -1.980 -11.264 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.733 -1.375 -10.893 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.096 -3.110 -10.737 1.00 0.00 H new ATOM 494 N GLU B 13 -1.712 -1.280 -9.374 1.00 0.00 N ATOM 495 CA GLU B 13 -0.440 -1.489 -10.119 1.00 0.00 C ATOM 496 C GLU B 13 0.570 -2.084 -9.150 1.00 0.00 C ATOM 497 O GLU B 13 1.126 -3.140 -9.383 1.00 0.00 O ATOM 498 CB GLU B 13 0.081 -0.156 -10.659 1.00 0.00 C ATOM 499 CG GLU B 13 -1.028 0.548 -11.444 1.00 0.00 C ATOM 500 CD GLU B 13 -0.671 0.554 -12.931 1.00 0.00 C ATOM 501 OE1 GLU B 13 0.098 1.413 -13.332 1.00 0.00 O ATOM 502 OE2 GLU B 13 -1.171 -0.300 -13.645 1.00 0.00 O ATOM 0 H GLU B 13 -1.969 -0.307 -9.209 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.602 -2.158 -10.964 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.415 0.476 -9.836 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.945 -0.325 -11.302 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.979 0.038 -11.289 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.152 1.569 -11.084 1.00 0.00 H new ATOM 509 N ALA B 14 0.780 -1.435 -8.040 1.00 0.00 N ATOM 510 CA ALA B 14 1.714 -1.989 -7.034 1.00 0.00 C ATOM 511 C ALA B 14 1.083 -3.266 -6.499 1.00 0.00 C ATOM 512 O ALA B 14 1.722 -4.286 -6.364 1.00 0.00 O ATOM 513 CB ALA B 14 1.907 -0.982 -5.898 1.00 0.00 C ATOM 0 H ALA B 14 0.344 -0.547 -7.790 1.00 0.00 H new ATOM 0 HA ALA B 14 2.690 -2.194 -7.474 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.595 -1.394 -5.160 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.317 -0.055 -6.299 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.946 -0.779 -5.425 1.00 0.00 H new ATOM 519 N LEU B 15 -0.188 -3.213 -6.222 1.00 0.00 N ATOM 520 CA LEU B 15 -0.903 -4.417 -5.722 1.00 0.00 C ATOM 521 C LEU B 15 -0.590 -5.595 -6.645 1.00 0.00 C ATOM 522 O LEU B 15 -0.479 -6.726 -6.218 1.00 0.00 O ATOM 523 CB LEU B 15 -2.426 -4.198 -5.748 1.00 0.00 C ATOM 524 CG LEU B 15 -2.877 -2.907 -5.036 1.00 0.00 C ATOM 525 CD1 LEU B 15 -3.988 -3.239 -4.054 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.737 -2.219 -4.277 1.00 0.00 C ATOM 0 H LEU B 15 -0.767 -2.379 -6.322 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.578 -4.611 -4.700 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.762 -4.168 -6.784 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.915 -5.052 -5.279 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.223 -2.219 -5.807 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -4.310 -2.329 -3.548 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.831 -3.673 -4.592 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.621 -3.953 -3.317 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.113 -1.316 -3.796 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.343 -2.897 -3.520 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.943 -1.954 -4.975 1.00 0.00 H new ATOM 538 N TYR B 16 -0.471 -5.334 -7.916 1.00 0.00 N ATOM 539 CA TYR B 16 -0.190 -6.434 -8.883 1.00 0.00 C ATOM 540 C TYR B 16 1.258 -6.907 -8.743 1.00 0.00 C ATOM 541 O TYR B 16 1.553 -8.080 -8.857 1.00 0.00 O ATOM 542 CB TYR B 16 -0.416 -5.923 -10.306 1.00 0.00 C ATOM 543 CG TYR B 16 -1.798 -6.310 -10.777 1.00 0.00 C ATOM 544 CD1 TYR B 16 -2.264 -7.618 -10.591 1.00 0.00 C ATOM 545 CD2 TYR B 16 -2.611 -5.358 -11.406 1.00 0.00 C ATOM 546 CE1 TYR B 16 -3.545 -7.974 -11.035 1.00 0.00 C ATOM 547 CE2 TYR B 16 -3.890 -5.714 -11.850 1.00 0.00 C ATOM 548 CZ TYR B 16 -4.358 -7.021 -11.664 1.00 0.00 C ATOM 549 OH TYR B 16 -5.619 -7.372 -12.101 1.00 0.00 O ATOM 0 H TYR B 16 -0.556 -4.405 -8.329 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.858 -7.269 -8.674 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -0.302 -4.839 -10.335 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.336 -6.340 -10.975 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.637 -8.351 -10.106 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.251 -4.350 -11.548 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.905 -8.982 -10.893 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.516 -4.981 -12.336 1.00 0.00 H new ATOM 0 HH TYR B 16 -6.050 -6.595 -12.513 1.00 0.00 H new ATOM 559 N LEU B 17 2.161 -6.003 -8.510 1.00 0.00 N ATOM 560 CA LEU B 17 3.597 -6.391 -8.375 1.00 0.00 C ATOM 561 C LEU B 17 3.929 -6.648 -6.911 1.00 0.00 C ATOM 562 O LEU B 17 4.953 -7.215 -6.583 1.00 0.00 O ATOM 563 CB LEU B 17 4.478 -5.255 -8.882 1.00 0.00 C ATOM 564 CG LEU B 17 4.150 -4.966 -10.340 1.00 0.00 C ATOM 565 CD1 LEU B 17 4.282 -3.465 -10.601 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.130 -5.731 -11.225 1.00 0.00 C ATOM 0 H LEU B 17 1.971 -5.006 -8.406 1.00 0.00 H new ATOM 0 HA LEU B 17 3.776 -7.295 -8.957 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.319 -4.361 -8.279 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.529 -5.524 -8.782 1.00 0.00 H new ATOM 0 HG LEU B 17 3.130 -5.280 -10.564 1.00 0.00 H new ATOM 0 HD11 LEU B 17 4.048 -3.255 -11.645 1.00 0.00 H new ATOM 0 HD12 LEU B 17 3.590 -2.922 -9.957 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.302 -3.147 -10.387 1.00 0.00 H new ATOM 0 HD21 LEU B 17 4.905 -5.532 -12.273 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.148 -5.408 -11.004 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.038 -6.800 -11.031 1.00 0.00 H new ATOM 578 N VAL B 18 3.083 -6.217 -6.028 1.00 0.00 N ATOM 579 CA VAL B 18 3.355 -6.414 -4.585 1.00 0.00 C ATOM 580 C VAL B 18 2.897 -7.809 -4.165 1.00 0.00 C ATOM 581 O VAL B 18 3.585 -8.521 -3.461 1.00 0.00 O ATOM 582 CB VAL B 18 2.585 -5.355 -3.794 1.00 0.00 C ATOM 583 CG1 VAL B 18 1.109 -5.711 -3.785 1.00 0.00 C ATOM 584 CG2 VAL B 18 3.078 -5.304 -2.359 1.00 0.00 C ATOM 0 H VAL B 18 2.211 -5.734 -6.244 1.00 0.00 H new ATOM 0 HA VAL B 18 4.423 -6.319 -4.388 1.00 0.00 H new ATOM 0 HB VAL B 18 2.741 -4.385 -4.266 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.557 -4.959 -3.222 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.736 -5.744 -4.809 1.00 0.00 H new ATOM 0 HG13 VAL B 18 0.973 -6.686 -3.318 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.520 -4.546 -1.809 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.929 -6.276 -1.888 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.139 -5.054 -2.347 1.00 0.00 H new ATOM 594 N CYS B 19 1.732 -8.192 -4.595 1.00 0.00 N ATOM 595 CA CYS B 19 1.198 -9.534 -4.230 1.00 0.00 C ATOM 596 C CYS B 19 1.607 -10.555 -5.292 1.00 0.00 C ATOM 597 O CYS B 19 1.534 -11.749 -5.079 1.00 0.00 O ATOM 598 CB CYS B 19 -0.327 -9.467 -4.154 1.00 0.00 C ATOM 599 SG CYS B 19 -0.824 -8.808 -2.544 1.00 0.00 S ATOM 0 H CYS B 19 1.120 -7.631 -5.188 1.00 0.00 H new ATOM 0 HA CYS B 19 1.602 -9.835 -3.263 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.714 -8.834 -4.953 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.753 -10.460 -4.299 1.00 0.00 H new ATOM 604 N GLY B 20 2.037 -10.095 -6.433 1.00 0.00 N ATOM 605 CA GLY B 20 2.449 -11.040 -7.509 1.00 0.00 C ATOM 606 C GLY B 20 1.259 -11.326 -8.427 1.00 0.00 C ATOM 607 O GLY B 20 1.233 -12.314 -9.135 1.00 0.00 O ATOM 0 H GLY B 20 2.121 -9.106 -6.668 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.271 -10.615 -8.085 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.814 -11.969 -7.071 1.00 0.00 H new ATOM 611 N GLU B 21 0.276 -10.469 -8.422 1.00 0.00 N ATOM 612 CA GLU B 21 -0.910 -10.691 -9.298 1.00 0.00 C ATOM 613 C GLU B 21 -1.504 -12.074 -9.015 1.00 0.00 C ATOM 614 O GLU B 21 -1.492 -12.948 -9.859 1.00 0.00 O ATOM 615 CB GLU B 21 -0.477 -10.611 -10.762 1.00 0.00 C ATOM 616 CG GLU B 21 0.567 -9.504 -10.928 1.00 0.00 C ATOM 617 CD GLU B 21 1.049 -9.470 -12.380 1.00 0.00 C ATOM 618 OE1 GLU B 21 0.691 -10.369 -13.122 1.00 0.00 O ATOM 619 OE2 GLU B 21 1.766 -8.545 -12.724 1.00 0.00 O ATOM 0 H GLU B 21 0.242 -9.625 -7.850 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.661 -9.928 -9.096 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -0.062 -11.567 -11.082 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -1.340 -10.409 -11.397 1.00 0.00 H new ATOM 0 HG2 GLU B 21 0.138 -8.540 -10.654 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.409 -9.680 -10.258 1.00 0.00 H new ATOM 626 N ARG B 22 -2.026 -12.279 -7.835 1.00 0.00 N ATOM 627 CA ARG B 22 -2.619 -13.607 -7.504 1.00 0.00 C ATOM 628 C ARG B 22 -4.056 -13.423 -7.014 1.00 0.00 C ATOM 629 O ARG B 22 -4.697 -14.359 -6.579 1.00 0.00 O ATOM 630 CB ARG B 22 -1.792 -14.275 -6.403 1.00 0.00 C ATOM 631 CG ARG B 22 -0.988 -15.432 -6.999 1.00 0.00 C ATOM 632 CD ARG B 22 -1.868 -16.682 -7.074 1.00 0.00 C ATOM 633 NE ARG B 22 -1.942 -17.150 -8.487 1.00 0.00 N ATOM 634 CZ ARG B 22 -3.099 -17.422 -9.027 1.00 0.00 C ATOM 635 NH1 ARG B 22 -4.022 -18.022 -8.326 1.00 0.00 N ATOM 636 NH2 ARG B 22 -3.333 -17.091 -10.268 1.00 0.00 N ATOM 0 H ARG B 22 -2.067 -11.586 -7.088 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.617 -14.233 -8.396 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.120 -13.548 -5.947 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.447 -14.642 -5.613 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.631 -15.166 -7.994 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.108 -15.630 -6.387 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -1.458 -17.468 -6.440 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.867 -16.460 -6.700 1.00 0.00 H new ATOM 0 HE ARG B 22 -1.087 -17.258 -9.033 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -3.840 -18.279 -7.356 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -4.926 -18.234 -8.748 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -2.612 -16.620 -10.815 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -4.237 -17.303 -10.691 1.00 0.00 H new ATOM 650 N GLY B 23 -4.570 -12.226 -7.080 1.00 0.00 N ATOM 651 CA GLY B 23 -5.966 -11.991 -6.615 1.00 0.00 C ATOM 652 C GLY B 23 -5.946 -11.073 -5.394 1.00 0.00 C ATOM 653 O GLY B 23 -6.179 -11.499 -4.280 1.00 0.00 O ATOM 0 H GLY B 23 -4.085 -11.402 -7.435 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -6.556 -11.540 -7.413 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -6.442 -12.939 -6.363 1.00 0.00 H new ATOM 657 N PHE B 24 -5.669 -9.814 -5.594 1.00 0.00 N ATOM 658 CA PHE B 24 -5.633 -8.869 -4.446 1.00 0.00 C ATOM 659 C PHE B 24 -6.918 -8.044 -4.428 1.00 0.00 C ATOM 660 O PHE B 24 -7.691 -8.062 -5.364 1.00 0.00 O ATOM 661 CB PHE B 24 -4.426 -7.939 -4.585 1.00 0.00 C ATOM 662 CG PHE B 24 -4.634 -6.995 -5.747 1.00 0.00 C ATOM 663 CD1 PHE B 24 -4.281 -7.390 -7.044 1.00 0.00 C ATOM 664 CD2 PHE B 24 -5.168 -5.719 -5.523 1.00 0.00 C ATOM 665 CE1 PHE B 24 -4.464 -6.507 -8.119 1.00 0.00 C ATOM 666 CE2 PHE B 24 -5.350 -4.838 -6.597 1.00 0.00 C ATOM 667 CZ PHE B 24 -4.999 -5.230 -7.894 1.00 0.00 C ATOM 0 H PHE B 24 -5.466 -9.400 -6.504 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.549 -9.430 -3.515 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.286 -7.372 -3.665 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.520 -8.525 -4.739 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.868 -8.373 -7.216 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.439 -5.415 -4.523 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.193 -6.810 -9.119 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.762 -3.855 -6.424 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.140 -4.550 -8.721 1.00 0.00 H new ATOM 677 N PHE B 25 -7.155 -7.323 -3.368 1.00 0.00 N ATOM 678 CA PHE B 25 -8.395 -6.502 -3.293 1.00 0.00 C ATOM 679 C PHE B 25 -8.125 -5.254 -2.443 1.00 0.00 C ATOM 680 O PHE B 25 -7.817 -5.344 -1.270 1.00 0.00 O ATOM 681 CB PHE B 25 -9.529 -7.364 -2.693 1.00 0.00 C ATOM 682 CG PHE B 25 -10.095 -6.738 -1.433 1.00 0.00 C ATOM 683 CD1 PHE B 25 -10.914 -5.606 -1.522 1.00 0.00 C ATOM 684 CD2 PHE B 25 -9.796 -7.292 -0.180 1.00 0.00 C ATOM 685 CE1 PHE B 25 -11.435 -5.026 -0.357 1.00 0.00 C ATOM 686 CE2 PHE B 25 -10.318 -6.712 0.983 1.00 0.00 C ATOM 687 CZ PHE B 25 -11.137 -5.579 0.896 1.00 0.00 C ATOM 0 H PHE B 25 -6.545 -7.267 -2.552 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.701 -6.173 -4.286 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.324 -7.485 -3.429 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.149 -8.360 -2.467 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.144 -5.180 -2.487 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.164 -8.165 -0.112 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.066 -4.152 -0.425 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.089 -7.139 1.948 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.538 -5.132 1.793 1.00 0.00 H new ATOM 697 N TYR B 26 -8.243 -4.092 -3.021 1.00 0.00 N ATOM 698 CA TYR B 26 -7.998 -2.849 -2.240 1.00 0.00 C ATOM 699 C TYR B 26 -9.164 -1.881 -2.449 1.00 0.00 C ATOM 700 O TYR B 26 -9.914 -1.993 -3.399 1.00 0.00 O ATOM 701 CB TYR B 26 -6.676 -2.214 -2.690 1.00 0.00 C ATOM 702 CG TYR B 26 -6.879 -1.377 -3.933 1.00 0.00 C ATOM 703 CD1 TYR B 26 -7.045 -1.996 -5.178 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.894 0.022 -3.838 1.00 0.00 C ATOM 705 CE1 TYR B 26 -7.229 -1.216 -6.328 1.00 0.00 C ATOM 706 CE2 TYR B 26 -7.077 0.800 -4.986 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.245 0.182 -6.231 1.00 0.00 C ATOM 708 OH TYR B 26 -7.425 0.949 -7.362 1.00 0.00 O ATOM 0 H TYR B 26 -8.498 -3.949 -3.998 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.926 -3.084 -1.178 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.274 -1.593 -1.889 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.941 -2.994 -2.887 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.031 -3.073 -5.252 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.764 0.499 -2.878 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.358 -1.692 -7.289 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.089 1.877 -4.912 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.231 1.497 -7.261 1.00 0.00 H new ATOM 718 N THR B 27 -9.326 -0.937 -1.567 1.00 0.00 N ATOM 719 CA THR B 27 -10.450 0.033 -1.714 1.00 0.00 C ATOM 720 C THR B 27 -9.939 1.300 -2.403 1.00 0.00 C ATOM 721 O THR B 27 -8.749 1.532 -2.496 1.00 0.00 O ATOM 722 CB THR B 27 -11.039 0.395 -0.335 1.00 0.00 C ATOM 723 OG1 THR B 27 -10.892 1.789 -0.104 1.00 0.00 O ATOM 724 CG2 THR B 27 -10.322 -0.378 0.778 1.00 0.00 C ATOM 0 H THR B 27 -8.731 -0.793 -0.751 1.00 0.00 H new ATOM 0 HA THR B 27 -11.234 -0.426 -2.317 1.00 0.00 H new ATOM 0 HB THR B 27 -12.095 0.126 -0.329 1.00 0.00 H new ATOM 0 HG1 THR B 27 -11.268 2.017 0.772 1.00 0.00 H new ATOM 0 HG21 THR B 27 -10.752 -0.109 1.743 1.00 0.00 H new ATOM 0 HG22 THR B 27 -10.442 -1.449 0.613 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.261 -0.127 0.770 1.00 0.00 H new