USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 347 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 8 THR OG1 : rot 180:sc= 0.00637 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -155:sc= 1.22 (180deg=0.909) USER MOD Single : A 5 GLN : amide:sc= 0.723 K(o=0.72,f=-0.024) 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 15 GLN : amide:sc=-0.00625 X(o=-0.0063,f=-0.29) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.898 K(o=0.9,f=-0.12) USER MOD Single : B 1 PHE N :NH3+ -109:sc= 0.0692 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.577 K(o=0.58,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.792 K(o=0.79,f=-2.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.307 K(o=0.31,f=-1.1) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.681 5.837 -2.868 1.00 0.00 N ATOM 2 CA GLY A 1 -4.640 4.671 -3.776 1.00 0.00 C ATOM 3 C GLY A 1 -3.255 4.049 -3.867 1.00 0.00 C ATOM 4 O GLY A 1 -2.300 4.547 -3.272 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.648 5.962 -2.507 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.032 5.679 -2.071 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.392 6.691 -3.386 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.350 3.920 -3.429 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.962 4.978 -4.771 1.00 0.00 H new ATOM 10 N ILE A 2 -3.132 2.948 -4.613 1.00 0.00 N ATOM 11 CA ILE A 2 -1.920 2.115 -4.666 1.00 0.00 C ATOM 12 C ILE A 2 -0.754 2.761 -5.431 1.00 0.00 C ATOM 13 O ILE A 2 0.388 2.710 -4.975 1.00 0.00 O ATOM 14 CB ILE A 2 -2.267 0.705 -5.203 1.00 0.00 C ATOM 15 CG1 ILE A 2 -1.052 -0.225 -5.026 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.790 0.697 -6.647 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.292 -1.675 -5.424 1.00 0.00 C ATOM 0 H ILE A 2 -3.884 2.601 -5.209 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.555 2.019 -3.644 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.101 0.331 -4.610 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.224 0.167 -5.617 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.740 -0.197 -3.982 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.010 -0.327 -6.949 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.698 1.296 -6.708 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.033 1.116 -7.310 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.381 -2.252 -5.264 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.096 -2.091 -4.816 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.571 -1.722 -6.477 1.00 0.00 H new ATOM 29 N VAL A 3 -1.020 3.422 -6.563 1.00 0.00 N ATOM 30 CA VAL A 3 0.033 4.059 -7.380 1.00 0.00 C ATOM 31 C VAL A 3 0.718 5.217 -6.638 1.00 0.00 C ATOM 32 O VAL A 3 1.919 5.432 -6.796 1.00 0.00 O ATOM 33 CB VAL A 3 -0.528 4.470 -8.755 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.540 5.623 -8.685 1.00 0.00 C ATOM 35 CG2 VAL A 3 0.596 4.833 -9.730 1.00 0.00 C ATOM 0 H VAL A 3 -1.961 3.533 -6.941 1.00 0.00 H new ATOM 0 HA VAL A 3 0.819 3.325 -7.559 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.062 3.593 -9.121 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.893 5.859 -9.689 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.385 5.328 -8.063 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.061 6.502 -8.253 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.167 5.118 -10.690 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.171 5.667 -9.328 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.251 3.973 -9.867 1.00 0.00 H new ATOM 45 N GLU A 4 -0.011 5.882 -5.736 1.00 0.00 N ATOM 46 CA GLU A 4 0.493 6.942 -4.845 1.00 0.00 C ATOM 47 C GLU A 4 1.448 6.417 -3.744 1.00 0.00 C ATOM 48 O GLU A 4 2.035 7.214 -3.010 1.00 0.00 O ATOM 49 CB GLU A 4 -0.692 7.683 -4.203 1.00 0.00 C ATOM 50 CG GLU A 4 -1.660 8.304 -5.218 1.00 0.00 C ATOM 51 CD GLU A 4 -2.846 8.965 -4.491 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.750 8.226 -4.034 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.881 10.214 -4.361 1.00 0.00 O ATOM 0 H GLU A 4 -1.004 5.693 -5.598 1.00 0.00 H new ATOM 0 HA GLU A 4 1.079 7.623 -5.463 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.242 6.988 -3.569 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.307 8.470 -3.554 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.137 9.045 -5.823 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.025 7.536 -5.900 1.00 0.00 H new ATOM 60 N GLN A 5 1.609 5.091 -3.636 1.00 0.00 N ATOM 61 CA GLN A 5 2.618 4.423 -2.813 1.00 0.00 C ATOM 62 C GLN A 5 3.695 3.786 -3.705 1.00 0.00 C ATOM 63 O GLN A 5 4.879 4.056 -3.518 1.00 0.00 O ATOM 64 CB GLN A 5 1.937 3.390 -1.894 1.00 0.00 C ATOM 65 CG GLN A 5 2.929 2.579 -1.035 1.00 0.00 C ATOM 66 CD GLN A 5 3.755 3.411 -0.052 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.271 4.325 0.603 1.00 0.00 O ATOM 68 NE2 GLN A 5 5.029 3.111 0.099 1.00 0.00 N ATOM 0 H GLN A 5 1.016 4.432 -4.140 1.00 0.00 H new ATOM 0 HA GLN A 5 3.119 5.154 -2.177 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.238 3.906 -1.236 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.352 2.703 -2.505 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.373 1.827 -0.475 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.609 2.044 -1.698 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.442 2.351 -0.442 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.603 3.639 0.757 1.00 0.00 H new ATOM 77 N CYS A 6 3.310 2.961 -4.686 1.00 0.00 N ATOM 78 CA CYS A 6 4.270 2.138 -5.435 1.00 0.00 C ATOM 79 C CYS A 6 5.135 2.922 -6.432 1.00 0.00 C ATOM 80 O CYS A 6 6.300 2.570 -6.624 1.00 0.00 O ATOM 81 CB CYS A 6 3.535 0.987 -6.134 1.00 0.00 C ATOM 82 SG CYS A 6 2.421 0.000 -5.099 1.00 0.00 S ATOM 0 H CYS A 6 2.340 2.845 -4.980 1.00 0.00 H new ATOM 0 HA CYS A 6 4.972 1.743 -4.701 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.957 1.402 -6.960 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.279 0.320 -6.569 1.00 0.00 H new ATOM 87 N CYS A 7 4.610 4.000 -7.029 1.00 0.00 N ATOM 88 CA CYS A 7 5.344 4.812 -8.006 1.00 0.00 C ATOM 89 C CYS A 7 6.381 5.728 -7.330 1.00 0.00 C ATOM 90 O CYS A 7 7.501 5.889 -7.819 1.00 0.00 O ATOM 91 CB CYS A 7 4.318 5.628 -8.807 1.00 0.00 C ATOM 92 SG CYS A 7 4.969 6.514 -10.248 1.00 0.00 S ATOM 0 H CYS A 7 3.663 4.333 -6.847 1.00 0.00 H new ATOM 0 HA CYS A 7 5.908 4.159 -8.672 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.529 4.955 -9.143 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.855 6.352 -8.137 1.00 0.00 H new ATOM 97 N THR A 8 6.032 6.306 -6.179 1.00 0.00 N ATOM 98 CA THR A 8 6.807 7.356 -5.490 1.00 0.00 C ATOM 99 C THR A 8 7.646 6.855 -4.314 1.00 0.00 C ATOM 100 O THR A 8 8.721 7.398 -4.060 1.00 0.00 O ATOM 101 CB THR A 8 5.848 8.435 -4.960 1.00 0.00 C ATOM 102 OG1 THR A 8 4.859 7.819 -4.165 1.00 0.00 O ATOM 103 CG2 THR A 8 5.139 9.190 -6.080 1.00 0.00 C ATOM 0 H THR A 8 5.178 6.054 -5.681 1.00 0.00 H new ATOM 0 HA THR A 8 7.499 7.745 -6.236 1.00 0.00 H new ATOM 0 HB THR A 8 6.447 9.146 -4.391 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.244 8.500 -3.822 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.475 9.939 -5.650 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.878 9.681 -6.713 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.557 8.490 -6.679 1.00 0.00 H new ATOM 111 N SER A 9 7.175 5.820 -3.607 1.00 0.00 N ATOM 112 CA SER A 9 7.722 5.354 -2.319 1.00 0.00 C ATOM 113 C SER A 9 7.968 3.836 -2.238 1.00 0.00 C ATOM 114 O SER A 9 8.339 3.340 -1.173 1.00 0.00 O ATOM 115 CB SER A 9 6.777 5.795 -1.185 1.00 0.00 C ATOM 116 OG SER A 9 6.562 7.200 -1.195 1.00 0.00 O ATOM 0 H SER A 9 6.379 5.265 -3.922 1.00 0.00 H new ATOM 0 HA SER A 9 8.706 5.812 -2.218 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.822 5.280 -1.287 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.198 5.498 -0.224 1.00 0.00 H new ATOM 0 HG SER A 9 5.957 7.444 -0.464 1.00 0.00 H new ATOM 122 N ILE A 10 7.814 3.112 -3.358 1.00 0.00 N ATOM 123 CA ILE A 10 7.959 1.647 -3.514 1.00 0.00 C ATOM 124 C ILE A 10 6.891 0.824 -2.752 1.00 0.00 C ATOM 125 O ILE A 10 6.345 1.242 -1.728 1.00 0.00 O ATOM 126 CB ILE A 10 9.430 1.193 -3.272 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.398 2.036 -4.144 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.620 -0.316 -3.535 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.856 1.560 -4.176 1.00 0.00 C ATOM 0 H ILE A 10 7.568 3.560 -4.241 1.00 0.00 H new ATOM 0 HA ILE A 10 7.742 1.416 -4.557 1.00 0.00 H new ATOM 0 HB ILE A 10 9.663 1.362 -2.221 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.018 2.050 -5.165 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.379 3.064 -3.783 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.660 -0.589 -3.354 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.974 -0.886 -2.867 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.361 -0.540 -4.570 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.441 2.222 -4.815 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.266 1.575 -3.166 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.899 0.545 -4.570 1.00 0.00 H new ATOM 141 N CYS A 11 6.580 -0.364 -3.283 1.00 0.00 N ATOM 142 CA CYS A 11 5.738 -1.388 -2.661 1.00 0.00 C ATOM 143 C CYS A 11 6.419 -2.762 -2.631 1.00 0.00 C ATOM 144 O CYS A 11 7.055 -3.174 -3.604 1.00 0.00 O ATOM 145 CB CYS A 11 4.441 -1.523 -3.467 1.00 0.00 C ATOM 146 SG CYS A 11 3.302 -0.145 -3.283 1.00 0.00 S ATOM 0 H CYS A 11 6.925 -0.649 -4.200 1.00 0.00 H new ATOM 0 HA CYS A 11 5.547 -1.074 -1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.693 -1.631 -4.522 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.934 -2.440 -3.165 1.00 0.00 H new ATOM 151 N SER A 12 6.234 -3.484 -1.526 1.00 0.00 N ATOM 152 CA SER A 12 6.563 -4.908 -1.390 1.00 0.00 C ATOM 153 C SER A 12 5.326 -5.732 -1.750 1.00 0.00 C ATOM 154 O SER A 12 4.198 -5.236 -1.750 1.00 0.00 O ATOM 155 CB SER A 12 7.044 -5.224 0.032 1.00 0.00 C ATOM 156 OG SER A 12 5.994 -5.032 0.966 1.00 0.00 O ATOM 0 H SER A 12 5.840 -3.085 -0.674 1.00 0.00 H new ATOM 0 HA SER A 12 7.377 -5.163 -2.068 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.399 -6.253 0.082 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.888 -4.583 0.288 1.00 0.00 H new ATOM 0 HG SER A 12 6.316 -5.239 1.868 1.00 0.00 H new ATOM 162 N LEU A 13 5.518 -7.020 -2.025 1.00 0.00 N ATOM 163 CA LEU A 13 4.427 -7.937 -2.340 1.00 0.00 C ATOM 164 C LEU A 13 3.372 -8.048 -1.225 1.00 0.00 C ATOM 165 O LEU A 13 2.199 -8.270 -1.512 1.00 0.00 O ATOM 166 CB LEU A 13 5.037 -9.291 -2.740 1.00 0.00 C ATOM 167 CG LEU A 13 5.625 -10.185 -1.629 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.135 -11.470 -2.284 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.806 -9.572 -0.876 1.00 0.00 C ATOM 0 H LEU A 13 6.439 -7.458 -2.035 1.00 0.00 H new ATOM 0 HA LEU A 13 3.860 -7.536 -3.181 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.266 -9.864 -3.254 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.828 -9.098 -3.465 1.00 0.00 H new ATOM 0 HG LEU A 13 4.825 -10.340 -0.905 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.558 -12.124 -1.521 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.308 -11.978 -2.780 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.903 -11.224 -3.018 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.154 -10.270 -0.115 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.616 -9.365 -1.576 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.491 -8.643 -0.400 1.00 0.00 H new ATOM 181 N TYR A 14 3.755 -7.786 0.029 1.00 0.00 N ATOM 182 CA TYR A 14 2.837 -7.740 1.174 1.00 0.00 C ATOM 183 C TYR A 14 1.878 -6.536 1.111 1.00 0.00 C ATOM 184 O TYR A 14 0.744 -6.624 1.584 1.00 0.00 O ATOM 185 CB TYR A 14 3.655 -7.708 2.471 1.00 0.00 C ATOM 186 CG TYR A 14 4.691 -8.815 2.583 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.292 -10.162 2.512 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.057 -8.496 2.725 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.255 -11.188 2.569 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.021 -9.520 2.786 1.00 0.00 C ATOM 191 CZ TYR A 14 6.623 -10.871 2.706 1.00 0.00 C ATOM 192 OH TYR A 14 7.545 -11.872 2.765 1.00 0.00 O ATOM 0 H TYR A 14 4.725 -7.597 0.282 1.00 0.00 H new ATOM 0 HA TYR A 14 2.215 -8.635 1.145 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.160 -6.745 2.545 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.973 -7.777 3.319 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.245 -10.410 2.414 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.365 -7.463 2.787 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.945 -12.221 2.508 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.066 -9.271 2.894 1.00 0.00 H new ATOM 0 HH TYR A 14 8.441 -11.486 2.859 1.00 0.00 H new ATOM 202 N GLN A 15 2.304 -5.430 0.487 1.00 0.00 N ATOM 203 CA GLN A 15 1.435 -4.287 0.168 1.00 0.00 C ATOM 204 C GLN A 15 0.530 -4.590 -1.034 1.00 0.00 C ATOM 205 O GLN A 15 -0.635 -4.200 -1.029 1.00 0.00 O ATOM 206 CB GLN A 15 2.267 -3.016 -0.090 1.00 0.00 C ATOM 207 CG GLN A 15 3.216 -2.635 1.061 1.00 0.00 C ATOM 208 CD GLN A 15 2.538 -2.349 2.399 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.363 -2.021 2.497 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.264 -2.443 3.496 1.00 0.00 N ATOM 0 H GLN A 15 3.270 -5.301 0.186 1.00 0.00 H new ATOM 0 HA GLN A 15 0.797 -4.110 1.034 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.854 -3.158 -0.997 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.589 -2.184 -0.277 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.933 -3.444 1.201 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.784 -1.753 0.765 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.245 -2.715 3.436 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.844 -2.244 4.404 1.00 0.00 H new ATOM 219 N LEU A 16 1.030 -5.321 -2.040 1.00 0.00 N ATOM 220 CA LEU A 16 0.238 -5.691 -3.225 1.00 0.00 C ATOM 221 C LEU A 16 -0.883 -6.692 -2.888 1.00 0.00 C ATOM 222 O LEU A 16 -1.997 -6.555 -3.389 1.00 0.00 O ATOM 223 CB LEU A 16 1.152 -6.224 -4.344 1.00 0.00 C ATOM 224 CG LEU A 16 2.297 -5.296 -4.798 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.796 -5.729 -6.171 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.917 -3.822 -4.928 1.00 0.00 C ATOM 0 H LEU A 16 1.988 -5.671 -2.057 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.252 -4.787 -3.586 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.588 -7.165 -4.009 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.532 -6.451 -5.212 1.00 0.00 H new ATOM 0 HG LEU A 16 3.049 -5.385 -4.014 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.605 -5.071 -6.488 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.162 -6.754 -6.118 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.979 -5.672 -6.890 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.786 -3.249 -5.252 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.118 -3.716 -5.662 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.575 -3.448 -3.963 1.00 0.00 H new ATOM 238 N GLU A 17 -0.645 -7.634 -1.968 1.00 0.00 N ATOM 239 CA GLU A 17 -1.673 -8.566 -1.464 1.00 0.00 C ATOM 240 C GLU A 17 -2.904 -7.873 -0.845 1.00 0.00 C ATOM 241 O GLU A 17 -3.979 -8.474 -0.795 1.00 0.00 O ATOM 242 CB GLU A 17 -1.061 -9.540 -0.437 1.00 0.00 C ATOM 243 CG GLU A 17 -0.311 -10.694 -1.105 1.00 0.00 C ATOM 244 CD GLU A 17 0.150 -11.731 -0.065 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.178 -11.501 0.619 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.521 -12.782 0.081 1.00 0.00 O ATOM 0 H GLU A 17 0.273 -7.776 -1.546 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.029 -9.108 -2.340 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.378 -8.995 0.215 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.853 -9.942 0.195 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.957 -11.174 -1.840 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.553 -10.306 -1.644 1.00 0.00 H new ATOM 253 N ASN A 18 -2.789 -6.605 -0.425 1.00 0.00 N ATOM 254 CA ASN A 18 -3.912 -5.815 0.092 1.00 0.00 C ATOM 255 C ASN A 18 -4.968 -5.477 -0.987 1.00 0.00 C ATOM 256 O ASN A 18 -6.107 -5.152 -0.646 1.00 0.00 O ATOM 257 CB ASN A 18 -3.340 -4.548 0.752 1.00 0.00 C ATOM 258 CG ASN A 18 -4.354 -3.833 1.629 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.910 -2.801 1.278 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.613 -4.346 2.811 1.00 0.00 N ATOM 0 H ASN A 18 -1.905 -6.096 -0.435 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.451 -6.412 0.828 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.472 -4.817 1.354 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.991 -3.866 -0.023 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.276 -3.884 3.433 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.151 -5.206 3.106 1.00 0.00 H new ATOM 267 N TYR A 19 -4.613 -5.581 -2.275 1.00 0.00 N ATOM 268 CA TYR A 19 -5.473 -5.239 -3.423 1.00 0.00 C ATOM 269 C TYR A 19 -5.882 -6.455 -4.278 1.00 0.00 C ATOM 270 O TYR A 19 -6.675 -6.299 -5.209 1.00 0.00 O ATOM 271 CB TYR A 19 -4.780 -4.166 -4.279 1.00 0.00 C ATOM 272 CG TYR A 19 -4.409 -2.897 -3.528 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.198 -2.843 -2.810 1.00 0.00 C ATOM 274 CD2 TYR A 19 -5.260 -1.773 -3.563 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.849 -1.682 -2.096 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.904 -0.606 -2.858 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.707 -0.560 -2.115 1.00 0.00 C ATOM 278 OH TYR A 19 -3.367 0.579 -1.453 1.00 0.00 O ATOM 0 H TYR A 19 -3.692 -5.915 -2.558 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.406 -4.847 -3.019 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.876 -4.594 -4.711 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.436 -3.903 -5.109 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.535 -3.696 -2.808 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.180 -1.806 -4.127 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.927 -1.649 -1.535 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.552 0.258 -2.887 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.071 1.250 -1.573 1.00 0.00 H new ATOM 288 N CYS A 20 -5.378 -7.657 -3.983 1.00 0.00 N ATOM 289 CA CYS A 20 -5.748 -8.889 -4.689 1.00 0.00 C ATOM 290 C CYS A 20 -7.205 -9.312 -4.416 1.00 0.00 C ATOM 291 O CYS A 20 -7.741 -9.093 -3.326 1.00 0.00 O ATOM 292 CB CYS A 20 -4.778 -10.025 -4.319 1.00 0.00 C ATOM 293 SG CYS A 20 -3.049 -9.790 -4.808 1.00 0.00 S ATOM 0 H CYS A 20 -4.695 -7.804 -3.240 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.673 -8.683 -5.757 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.812 -10.167 -3.239 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.141 -10.947 -4.773 1.00 0.00 H new ATOM 298 N ASN A 21 -7.822 -9.959 -5.411 1.00 0.00 N ATOM 299 CA ASN A 21 -9.145 -10.598 -5.325 1.00 0.00 C ATOM 300 C ASN A 21 -9.122 -11.851 -4.430 1.00 0.00 C ATOM 301 O ASN A 21 -8.364 -12.794 -4.748 1.00 0.00 O ATOM 302 CB ASN A 21 -9.603 -10.910 -6.766 1.00 0.00 C ATOM 303 CG ASN A 21 -10.972 -11.572 -6.877 1.00 0.00 C ATOM 304 OD1 ASN A 21 -11.862 -11.410 -6.052 1.00 0.00 O ATOM 305 ND2 ASN A 21 -11.194 -12.315 -7.935 1.00 0.00 N ATOM 306 OXT ASN A 21 -9.857 -11.900 -3.419 1.00 0.00 O ATOM 0 H ASN A 21 -7.400 -10.057 -6.334 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.859 -9.925 -4.850 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.618 -9.981 -7.336 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.863 -11.559 -7.234 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.105 -12.755 -8.067 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.456 -12.453 -8.625 1.00 0.00 H new ATOM 314 N PHE B 1 10.490 -11.592 -7.065 1.00 0.00 N ATOM 315 CA PHE B 1 9.611 -10.392 -7.023 1.00 0.00 C ATOM 316 C PHE B 1 10.418 -9.113 -7.306 1.00 0.00 C ATOM 317 O PHE B 1 11.642 -9.109 -7.173 1.00 0.00 O ATOM 318 CB PHE B 1 8.844 -10.314 -5.685 1.00 0.00 C ATOM 319 CG PHE B 1 7.886 -9.142 -5.593 1.00 0.00 C ATOM 320 CD1 PHE B 1 6.755 -9.099 -6.433 1.00 0.00 C ATOM 321 CD2 PHE B 1 8.170 -8.058 -4.742 1.00 0.00 C ATOM 322 CE1 PHE B 1 5.929 -7.963 -6.436 1.00 0.00 C ATOM 323 CE2 PHE B 1 7.326 -6.935 -4.734 1.00 0.00 C ATOM 324 CZ PHE B 1 6.213 -6.883 -5.584 1.00 0.00 C ATOM 0 H1 PHE B 1 10.274 -12.151 -7.915 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.486 -11.292 -7.091 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.326 -12.173 -6.218 1.00 0.00 H new ATOM 0 HA PHE B 1 8.865 -10.483 -7.812 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.285 -11.239 -5.543 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.563 -10.248 -4.869 1.00 0.00 H new ATOM 0 HD1 PHE B 1 6.524 -9.938 -7.073 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.035 -8.089 -4.096 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.074 -7.920 -7.095 1.00 0.00 H new ATOM 0 HE2 PHE B 1 7.536 -6.109 -4.071 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.574 -6.013 -5.584 1.00 0.00 H new ATOM 336 N VAL B 2 9.746 -8.030 -7.721 1.00 0.00 N ATOM 337 CA VAL B 2 10.344 -6.714 -8.039 1.00 0.00 C ATOM 338 C VAL B 2 9.692 -5.587 -7.233 1.00 0.00 C ATOM 339 O VAL B 2 8.481 -5.403 -7.259 1.00 0.00 O ATOM 340 CB VAL B 2 10.293 -6.400 -9.551 1.00 0.00 C ATOM 341 CG1 VAL B 2 11.353 -7.218 -10.294 1.00 0.00 C ATOM 342 CG2 VAL B 2 8.929 -6.641 -10.222 1.00 0.00 C ATOM 0 H VAL B 2 8.734 -8.041 -7.851 1.00 0.00 H new ATOM 0 HA VAL B 2 11.393 -6.775 -7.750 1.00 0.00 H new ATOM 0 HB VAL B 2 10.486 -5.329 -9.620 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.309 -6.989 -11.359 1.00 0.00 H new ATOM 0 HG12 VAL B 2 12.342 -6.967 -9.910 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.164 -8.281 -10.143 1.00 0.00 H new ATOM 0 HG21 VAL B 2 8.995 -6.392 -11.281 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.650 -7.689 -10.112 1.00 0.00 H new ATOM 0 HG23 VAL B 2 8.174 -6.013 -9.748 1.00 0.00 H new ATOM 352 N ASN B 3 10.522 -4.818 -6.523 1.00 0.00 N ATOM 353 CA ASN B 3 10.133 -3.703 -5.655 1.00 0.00 C ATOM 354 C ASN B 3 10.991 -2.469 -5.996 1.00 0.00 C ATOM 355 O ASN B 3 11.914 -2.103 -5.267 1.00 0.00 O ATOM 356 CB ASN B 3 10.168 -4.151 -4.176 1.00 0.00 C ATOM 357 CG ASN B 3 11.355 -5.018 -3.784 1.00 0.00 C ATOM 358 OD1 ASN B 3 11.229 -6.194 -3.469 1.00 0.00 O ATOM 359 ND2 ASN B 3 12.544 -4.470 -3.803 1.00 0.00 N ATOM 0 H ASN B 3 11.532 -4.963 -6.539 1.00 0.00 H new ATOM 0 HA ASN B 3 9.101 -3.398 -5.830 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.165 -3.262 -3.545 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.252 -4.700 -3.959 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.364 -5.023 -3.555 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.650 -3.490 -4.065 1.00 0.00 H new ATOM 366 N GLN B 4 10.713 -1.880 -7.164 1.00 0.00 N ATOM 367 CA GLN B 4 11.523 -0.829 -7.806 1.00 0.00 C ATOM 368 C GLN B 4 10.673 0.240 -8.530 1.00 0.00 C ATOM 369 O GLN B 4 10.627 0.292 -9.760 1.00 0.00 O ATOM 370 CB GLN B 4 12.571 -1.497 -8.720 1.00 0.00 C ATOM 371 CG GLN B 4 12.022 -2.558 -9.696 1.00 0.00 C ATOM 372 CD GLN B 4 13.111 -3.083 -10.628 1.00 0.00 C ATOM 373 OE1 GLN B 4 13.720 -4.120 -10.397 1.00 0.00 O ATOM 374 NE2 GLN B 4 13.417 -2.384 -11.700 1.00 0.00 N ATOM 0 H GLN B 4 9.889 -2.128 -7.711 1.00 0.00 H new ATOM 0 HA GLN B 4 12.043 -0.266 -7.031 1.00 0.00 H new ATOM 0 HB2 GLN B 4 13.070 -0.720 -9.299 1.00 0.00 H new ATOM 0 HB3 GLN B 4 13.330 -1.964 -8.092 1.00 0.00 H new ATOM 0 HG2 GLN B 4 11.596 -3.387 -9.131 1.00 0.00 H new ATOM 0 HG3 GLN B 4 11.214 -2.126 -10.287 1.00 0.00 H new ATOM 0 HE21 GLN B 4 12.918 -1.518 -11.904 1.00 0.00 H new ATOM 0 HE22 GLN B 4 14.154 -2.708 -12.327 1.00 0.00 H new ATOM 383 N HIS B 5 9.998 1.108 -7.763 1.00 0.00 N ATOM 384 CA HIS B 5 9.179 2.229 -8.265 1.00 0.00 C ATOM 385 C HIS B 5 8.153 1.810 -9.340 1.00 0.00 C ATOM 386 O HIS B 5 8.126 2.352 -10.450 1.00 0.00 O ATOM 387 CB HIS B 5 10.083 3.404 -8.686 1.00 0.00 C ATOM 388 CG HIS B 5 10.701 4.139 -7.526 1.00 0.00 C ATOM 389 ND1 HIS B 5 10.116 5.173 -6.831 1.00 0.00 N ATOM 390 CD2 HIS B 5 11.949 3.953 -6.995 1.00 0.00 C ATOM 391 CE1 HIS B 5 10.981 5.602 -5.900 1.00 0.00 C ATOM 392 NE2 HIS B 5 12.124 4.891 -5.966 1.00 0.00 N ATOM 0 H HIS B 5 10.005 1.051 -6.745 1.00 0.00 H new ATOM 0 HA HIS B 5 8.556 2.580 -7.442 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.877 3.027 -9.330 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.498 4.106 -9.279 1.00 0.00 H new ATOM 0 HD1 HIS B 5 9.182 5.549 -6.996 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.671 3.215 -7.312 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.789 6.401 -5.199 1.00 0.00 H new ATOM 400 N LEU B 6 7.317 0.810 -9.031 1.00 0.00 N ATOM 401 CA LEU B 6 6.354 0.252 -9.989 1.00 0.00 C ATOM 402 C LEU B 6 5.261 1.285 -10.295 1.00 0.00 C ATOM 403 O LEU B 6 4.517 1.701 -9.404 1.00 0.00 O ATOM 404 CB LEU B 6 5.726 -1.068 -9.490 1.00 0.00 C ATOM 405 CG LEU B 6 6.650 -2.234 -9.085 1.00 0.00 C ATOM 406 CD1 LEU B 6 7.867 -2.424 -9.990 1.00 0.00 C ATOM 407 CD2 LEU B 6 7.095 -2.110 -7.631 1.00 0.00 C ATOM 0 H LEU B 6 7.289 0.366 -8.113 1.00 0.00 H new ATOM 0 HA LEU B 6 6.899 0.018 -10.903 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.102 -0.830 -8.629 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.062 -1.432 -10.274 1.00 0.00 H new ATOM 0 HG LEU B 6 6.038 -3.127 -9.208 1.00 0.00 H new ATOM 0 HD11 LEU B 6 8.460 -3.265 -9.631 1.00 0.00 H new ATOM 0 HD12 LEU B 6 7.535 -2.623 -11.009 1.00 0.00 H new ATOM 0 HD13 LEU B 6 8.475 -1.520 -9.977 1.00 0.00 H new ATOM 0 HD21 LEU B 6 7.745 -2.947 -7.377 1.00 0.00 H new ATOM 0 HD22 LEU B 6 7.638 -1.175 -7.495 1.00 0.00 H new ATOM 0 HD23 LEU B 6 6.220 -2.119 -6.981 1.00 0.00 H new ATOM 419 N CYS B 7 5.165 1.696 -11.559 1.00 0.00 N ATOM 420 CA CYS B 7 4.282 2.768 -12.017 1.00 0.00 C ATOM 421 C CYS B 7 3.714 2.460 -13.413 1.00 0.00 C ATOM 422 O CYS B 7 4.387 1.833 -14.240 1.00 0.00 O ATOM 423 CB CYS B 7 5.086 4.074 -11.996 1.00 0.00 C ATOM 424 SG CYS B 7 4.088 5.573 -11.823 1.00 0.00 S ATOM 0 H CYS B 7 5.714 1.282 -12.312 1.00 0.00 H new ATOM 0 HA CYS B 7 3.420 2.861 -11.357 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.800 4.032 -11.173 1.00 0.00 H new ATOM 0 HB3 CYS B 7 5.665 4.143 -12.917 1.00 0.00 H new ATOM 429 N GLY B 8 2.470 2.871 -13.676 1.00 0.00 N ATOM 430 CA GLY B 8 1.738 2.508 -14.897 1.00 0.00 C ATOM 431 C GLY B 8 1.590 0.988 -15.046 1.00 0.00 C ATOM 432 O GLY B 8 1.276 0.287 -14.079 1.00 0.00 O ATOM 0 H GLY B 8 1.937 3.469 -13.044 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.750 2.969 -14.878 1.00 0.00 H new ATOM 0 HA3 GLY B 8 2.260 2.909 -15.766 1.00 0.00 H new ATOM 436 N SER B 9 1.881 0.461 -16.238 1.00 0.00 N ATOM 437 CA SER B 9 1.809 -0.978 -16.551 1.00 0.00 C ATOM 438 C SER B 9 2.680 -1.861 -15.644 1.00 0.00 C ATOM 439 O SER B 9 2.350 -3.029 -15.435 1.00 0.00 O ATOM 440 CB SER B 9 2.236 -1.219 -18.007 1.00 0.00 C ATOM 441 OG SER B 9 1.464 -0.419 -18.891 1.00 0.00 O ATOM 0 H SER B 9 2.179 1.029 -17.031 1.00 0.00 H new ATOM 0 HA SER B 9 0.770 -1.262 -16.382 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.294 -0.985 -18.125 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.113 -2.272 -18.259 1.00 0.00 H new ATOM 0 HG SER B 9 1.749 -0.583 -19.814 1.00 0.00 H new ATOM 447 N HIS B 10 3.752 -1.324 -15.053 1.00 0.00 N ATOM 448 CA HIS B 10 4.629 -2.064 -14.133 1.00 0.00 C ATOM 449 C HIS B 10 3.953 -2.372 -12.788 1.00 0.00 C ATOM 450 O HIS B 10 4.236 -3.400 -12.172 1.00 0.00 O ATOM 451 CB HIS B 10 5.921 -1.276 -13.906 1.00 0.00 C ATOM 452 CG HIS B 10 6.582 -0.851 -15.186 1.00 0.00 C ATOM 453 ND1 HIS B 10 6.510 0.396 -15.761 1.00 0.00 N ATOM 454 CD2 HIS B 10 7.290 -1.656 -16.032 1.00 0.00 C ATOM 455 CE1 HIS B 10 7.177 0.355 -16.925 1.00 0.00 C ATOM 456 NE2 HIS B 10 7.674 -0.881 -17.137 1.00 0.00 N ATOM 0 H HIS B 10 4.040 -0.356 -15.199 1.00 0.00 H new ATOM 0 HA HIS B 10 4.854 -3.023 -14.600 1.00 0.00 H new ATOM 0 HB2 HIS B 10 5.701 -0.393 -13.307 1.00 0.00 H new ATOM 0 HB3 HIS B 10 6.616 -1.887 -13.330 1.00 0.00 H new ATOM 0 HD1 HIS B 10 6.033 1.209 -15.371 1.00 0.00 H new ATOM 0 HD2 HIS B 10 7.514 -2.701 -15.878 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.298 1.192 -17.596 1.00 0.00 H new ATOM 464 N LEU B 11 3.032 -1.509 -12.338 1.00 0.00 N ATOM 465 CA LEU B 11 2.227 -1.750 -11.136 1.00 0.00 C ATOM 466 C LEU B 11 1.196 -2.855 -11.405 1.00 0.00 C ATOM 467 O LEU B 11 1.051 -3.776 -10.602 1.00 0.00 O ATOM 468 CB LEU B 11 1.617 -0.401 -10.696 1.00 0.00 C ATOM 469 CG LEU B 11 0.780 -0.377 -9.406 1.00 0.00 C ATOM 470 CD1 LEU B 11 -0.665 -0.822 -9.630 1.00 0.00 C ATOM 471 CD2 LEU B 11 1.403 -1.204 -8.285 1.00 0.00 C ATOM 0 H LEU B 11 2.825 -0.623 -12.799 1.00 0.00 H new ATOM 0 HA LEU B 11 2.831 -2.121 -10.308 1.00 0.00 H new ATOM 0 HB2 LEU B 11 2.433 0.313 -10.579 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.989 -0.037 -11.509 1.00 0.00 H new ATOM 0 HG LEU B 11 0.771 0.668 -9.097 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.208 -0.785 -8.685 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.143 -0.157 -10.349 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.676 -1.842 -10.015 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.770 -1.151 -7.399 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.493 -2.242 -8.605 1.00 0.00 H new ATOM 0 HD23 LEU B 11 2.392 -0.810 -8.049 1.00 0.00 H new ATOM 483 N VAL B 12 0.543 -2.815 -12.572 1.00 0.00 N ATOM 484 CA VAL B 12 -0.393 -3.853 -13.042 1.00 0.00 C ATOM 485 C VAL B 12 0.317 -5.204 -13.181 1.00 0.00 C ATOM 486 O VAL B 12 -0.190 -6.224 -12.718 1.00 0.00 O ATOM 487 CB VAL B 12 -1.046 -3.429 -14.377 1.00 0.00 C ATOM 488 CG1 VAL B 12 -2.092 -4.435 -14.868 1.00 0.00 C ATOM 489 CG2 VAL B 12 -1.751 -2.071 -14.245 1.00 0.00 C ATOM 0 H VAL B 12 0.650 -2.045 -13.233 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.182 -3.966 -12.299 1.00 0.00 H new ATOM 0 HB VAL B 12 -0.227 -3.376 -15.094 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.518 -4.087 -15.809 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.620 -5.406 -15.021 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.883 -4.529 -14.124 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.200 -1.800 -15.200 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.529 -2.137 -13.484 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.025 -1.311 -13.957 1.00 0.00 H new ATOM 499 N GLU B 13 1.528 -5.211 -13.741 1.00 0.00 N ATOM 500 CA GLU B 13 2.393 -6.391 -13.863 1.00 0.00 C ATOM 501 C GLU B 13 2.811 -6.954 -12.492 1.00 0.00 C ATOM 502 O GLU B 13 2.736 -8.165 -12.282 1.00 0.00 O ATOM 503 CB GLU B 13 3.604 -6.013 -14.732 1.00 0.00 C ATOM 504 CG GLU B 13 4.614 -7.152 -14.929 1.00 0.00 C ATOM 505 CD GLU B 13 5.668 -6.768 -15.986 1.00 0.00 C ATOM 506 OE1 GLU B 13 6.624 -6.025 -15.656 1.00 0.00 O ATOM 507 OE2 GLU B 13 5.549 -7.208 -17.156 1.00 0.00 O ATOM 0 H GLU B 13 1.949 -4.370 -14.135 1.00 0.00 H new ATOM 0 HA GLU B 13 1.839 -7.197 -14.344 1.00 0.00 H new ATOM 0 HB2 GLU B 13 3.248 -5.684 -15.708 1.00 0.00 H new ATOM 0 HB3 GLU B 13 4.114 -5.164 -14.276 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.106 -7.377 -13.983 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.093 -8.057 -15.240 1.00 0.00 H new ATOM 514 N ALA B 14 3.193 -6.102 -11.531 1.00 0.00 N ATOM 515 CA ALA B 14 3.565 -6.546 -10.187 1.00 0.00 C ATOM 516 C ALA B 14 2.362 -7.101 -9.403 1.00 0.00 C ATOM 517 O ALA B 14 2.490 -8.130 -8.738 1.00 0.00 O ATOM 518 CB ALA B 14 4.231 -5.381 -9.451 1.00 0.00 C ATOM 0 H ALA B 14 3.252 -5.093 -11.665 1.00 0.00 H new ATOM 0 HA ALA B 14 4.270 -7.373 -10.271 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.513 -5.699 -8.447 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.121 -5.067 -9.996 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.533 -4.546 -9.385 1.00 0.00 H new ATOM 524 N LEU B 15 1.180 -6.482 -9.526 1.00 0.00 N ATOM 525 CA LEU B 15 -0.052 -7.010 -8.933 1.00 0.00 C ATOM 526 C LEU B 15 -0.429 -8.361 -9.556 1.00 0.00 C ATOM 527 O LEU B 15 -0.695 -9.311 -8.821 1.00 0.00 O ATOM 528 CB LEU B 15 -1.205 -5.989 -9.054 1.00 0.00 C ATOM 529 CG LEU B 15 -1.429 -5.136 -7.790 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.458 -4.041 -8.079 1.00 0.00 C ATOM 531 CD2 LEU B 15 -1.989 -5.959 -6.631 1.00 0.00 C ATOM 0 H LEU B 15 1.053 -5.608 -10.036 1.00 0.00 H new ATOM 0 HA LEU B 15 0.129 -7.178 -7.871 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.001 -5.326 -9.895 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.126 -6.524 -9.286 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.456 -4.726 -7.518 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.613 -3.441 -7.182 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.094 -3.403 -8.884 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.402 -4.498 -8.377 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.130 -5.315 -5.763 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.946 -6.392 -6.921 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.291 -6.758 -6.381 1.00 0.00 H new ATOM 543 N TYR B 16 -0.370 -8.502 -10.883 1.00 0.00 N ATOM 544 CA TYR B 16 -0.655 -9.765 -11.578 1.00 0.00 C ATOM 545 C TYR B 16 0.284 -10.908 -11.142 1.00 0.00 C ATOM 546 O TYR B 16 -0.166 -12.040 -10.945 1.00 0.00 O ATOM 547 CB TYR B 16 -0.576 -9.532 -13.092 1.00 0.00 C ATOM 548 CG TYR B 16 -0.937 -10.736 -13.939 1.00 0.00 C ATOM 549 CD1 TYR B 16 -2.281 -10.977 -14.286 1.00 0.00 C ATOM 550 CD2 TYR B 16 0.071 -11.610 -14.393 1.00 0.00 C ATOM 551 CE1 TYR B 16 -2.619 -12.089 -15.080 1.00 0.00 C ATOM 552 CE2 TYR B 16 -0.264 -12.722 -15.189 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.612 -12.963 -15.541 1.00 0.00 C ATOM 554 OH TYR B 16 -1.941 -14.026 -16.329 1.00 0.00 O ATOM 0 H TYR B 16 -0.121 -7.738 -11.512 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.661 -10.083 -11.305 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.240 -8.708 -13.354 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.437 -9.218 -13.345 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.054 -10.306 -13.942 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.102 -11.426 -14.130 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.652 -12.274 -15.337 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.510 -13.392 -15.531 1.00 0.00 H new ATOM 0 HH TYR B 16 -1.130 -14.526 -16.560 1.00 0.00 H new ATOM 564 N LEU B 17 1.567 -10.603 -10.923 1.00 0.00 N ATOM 565 CA LEU B 17 2.583 -11.548 -10.451 1.00 0.00 C ATOM 566 C LEU B 17 2.298 -12.039 -9.017 1.00 0.00 C ATOM 567 O LEU B 17 2.502 -13.216 -8.715 1.00 0.00 O ATOM 568 CB LEU B 17 3.954 -10.853 -10.562 1.00 0.00 C ATOM 569 CG LEU B 17 5.168 -11.681 -10.103 1.00 0.00 C ATOM 570 CD1 LEU B 17 5.364 -12.946 -10.938 1.00 0.00 C ATOM 571 CD2 LEU B 17 6.434 -10.833 -10.226 1.00 0.00 C ATOM 0 H LEU B 17 1.938 -9.665 -11.074 1.00 0.00 H new ATOM 0 HA LEU B 17 2.570 -12.445 -11.069 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.109 -10.562 -11.601 1.00 0.00 H new ATOM 0 HB3 LEU B 17 3.923 -9.935 -9.976 1.00 0.00 H new ATOM 0 HG LEU B 17 4.981 -11.977 -9.071 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.233 -13.492 -10.572 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.478 -13.576 -10.857 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.520 -12.673 -11.982 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.296 -11.416 -9.902 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.570 -10.531 -11.264 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.340 -9.946 -9.600 1.00 0.00 H new ATOM 583 N VAL B 18 1.807 -11.152 -8.145 1.00 0.00 N ATOM 584 CA VAL B 18 1.519 -11.455 -6.731 1.00 0.00 C ATOM 585 C VAL B 18 0.153 -12.121 -6.537 1.00 0.00 C ATOM 586 O VAL B 18 0.042 -13.095 -5.789 1.00 0.00 O ATOM 587 CB VAL B 18 1.655 -10.175 -5.886 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.167 -10.347 -4.440 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.132 -9.779 -5.830 1.00 0.00 C ATOM 0 H VAL B 18 1.594 -10.188 -8.401 1.00 0.00 H new ATOM 0 HA VAL B 18 2.254 -12.183 -6.388 1.00 0.00 H new ATOM 0 HB VAL B 18 1.035 -9.416 -6.362 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.291 -9.408 -3.900 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.114 -10.628 -4.442 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.750 -11.127 -3.950 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.243 -8.873 -5.234 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.708 -10.585 -5.376 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.498 -9.596 -6.840 1.00 0.00 H new ATOM 599 N CYS B 19 -0.883 -11.640 -7.229 1.00 0.00 N ATOM 600 CA CYS B 19 -2.245 -12.168 -7.114 1.00 0.00 C ATOM 601 C CYS B 19 -2.458 -13.493 -7.867 1.00 0.00 C ATOM 602 O CYS B 19 -3.476 -14.153 -7.661 1.00 0.00 O ATOM 603 CB CYS B 19 -3.239 -11.106 -7.592 1.00 0.00 C ATOM 604 SG CYS B 19 -3.115 -9.470 -6.816 1.00 0.00 S ATOM 0 H CYS B 19 -0.800 -10.867 -7.890 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.415 -12.399 -6.062 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.115 -10.983 -8.668 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.248 -11.485 -7.428 1.00 0.00 H new ATOM 609 N GLY B 20 -1.525 -13.892 -8.742 1.00 0.00 N ATOM 610 CA GLY B 20 -1.543 -15.187 -9.440 1.00 0.00 C ATOM 611 C GLY B 20 -2.754 -15.342 -10.363 1.00 0.00 C ATOM 612 O GLY B 20 -3.524 -16.290 -10.221 1.00 0.00 O ATOM 0 H GLY B 20 -0.722 -13.314 -8.990 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -0.629 -15.293 -10.025 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -1.546 -15.992 -8.705 1.00 0.00 H new ATOM 616 N GLU B 21 -2.958 -14.363 -11.250 1.00 0.00 N ATOM 617 CA GLU B 21 -4.071 -14.235 -12.212 1.00 0.00 C ATOM 618 C GLU B 21 -5.509 -14.268 -11.635 1.00 0.00 C ATOM 619 O GLU B 21 -6.479 -14.328 -12.400 1.00 0.00 O ATOM 620 CB GLU B 21 -3.857 -15.107 -13.468 1.00 0.00 C ATOM 621 CG GLU B 21 -4.111 -16.609 -13.294 1.00 0.00 C ATOM 622 CD GLU B 21 -4.089 -17.343 -14.649 1.00 0.00 C ATOM 623 OE1 GLU B 21 -5.134 -17.377 -15.346 1.00 0.00 O ATOM 624 OE2 GLU B 21 -3.032 -17.911 -15.021 1.00 0.00 O ATOM 0 H GLU B 21 -2.307 -13.581 -11.325 1.00 0.00 H new ATOM 0 HA GLU B 21 -4.016 -13.196 -12.537 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -4.510 -14.737 -14.258 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -2.832 -14.969 -13.811 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -3.353 -17.034 -12.636 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -5.076 -16.763 -12.811 1.00 0.00 H new ATOM 631 N ARG B 22 -5.677 -14.149 -10.307 1.00 0.00 N ATOM 632 CA ARG B 22 -6.988 -14.022 -9.630 1.00 0.00 C ATOM 633 C ARG B 22 -7.700 -12.686 -9.898 1.00 0.00 C ATOM 634 O ARG B 22 -8.908 -12.588 -9.675 1.00 0.00 O ATOM 635 CB ARG B 22 -6.817 -14.204 -8.110 1.00 0.00 C ATOM 636 CG ARG B 22 -6.444 -15.640 -7.705 1.00 0.00 C ATOM 637 CD ARG B 22 -6.120 -15.748 -6.205 1.00 0.00 C ATOM 638 NE ARG B 22 -7.241 -15.298 -5.357 1.00 0.00 N ATOM 639 CZ ARG B 22 -8.097 -16.012 -4.656 1.00 0.00 C ATOM 640 NH1 ARG B 22 -8.089 -17.315 -4.623 1.00 0.00 N ATOM 641 NH2 ARG B 22 -8.991 -15.377 -3.962 1.00 0.00 N ATOM 0 H ARG B 22 -4.891 -14.138 -9.657 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.617 -14.807 -10.049 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -6.045 -13.522 -7.754 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -7.745 -13.923 -7.611 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -7.268 -16.311 -7.947 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -5.583 -15.969 -8.287 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -5.875 -16.782 -5.962 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -5.236 -15.150 -5.982 1.00 0.00 H new ATOM 0 HE ARG B 22 -7.372 -14.288 -5.307 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -7.394 -17.834 -5.159 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -8.778 -17.815 -4.061 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -9.014 -14.357 -3.972 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -9.670 -15.898 -3.407 1.00 0.00 H new ATOM 655 N GLY B 23 -6.972 -11.669 -10.362 1.00 0.00 N ATOM 656 CA GLY B 23 -7.450 -10.287 -10.482 1.00 0.00 C ATOM 657 C GLY B 23 -7.198 -9.451 -9.220 1.00 0.00 C ATOM 658 O GLY B 23 -6.790 -9.966 -8.177 1.00 0.00 O ATOM 0 H GLY B 23 -6.008 -11.785 -10.674 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -6.958 -9.811 -11.330 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -8.518 -10.296 -10.697 1.00 0.00 H new ATOM 662 N PHE B 24 -7.395 -8.139 -9.339 1.00 0.00 N ATOM 663 CA PHE B 24 -7.074 -7.144 -8.310 1.00 0.00 C ATOM 664 C PHE B 24 -7.875 -5.842 -8.506 1.00 0.00 C ATOM 665 O PHE B 24 -8.303 -5.518 -9.618 1.00 0.00 O ATOM 666 CB PHE B 24 -5.561 -6.860 -8.319 1.00 0.00 C ATOM 667 CG PHE B 24 -4.918 -6.773 -9.693 1.00 0.00 C ATOM 668 CD1 PHE B 24 -4.931 -5.565 -10.410 1.00 0.00 C ATOM 669 CD2 PHE B 24 -4.330 -7.918 -10.264 1.00 0.00 C ATOM 670 CE1 PHE B 24 -4.354 -5.493 -11.689 1.00 0.00 C ATOM 671 CE2 PHE B 24 -3.775 -7.855 -11.554 1.00 0.00 C ATOM 672 CZ PHE B 24 -3.777 -6.640 -12.259 1.00 0.00 C ATOM 0 H PHE B 24 -7.795 -7.723 -10.180 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.358 -7.552 -7.340 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.382 -5.922 -7.794 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.059 -7.644 -7.751 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.387 -4.687 -9.976 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.305 -8.845 -9.711 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.354 -4.559 -12.232 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.348 -8.740 -12.002 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.334 -6.588 -13.242 1.00 0.00 H new ATOM 682 N PHE B 25 -8.078 -5.097 -7.417 1.00 0.00 N ATOM 683 CA PHE B 25 -8.918 -3.894 -7.378 1.00 0.00 C ATOM 684 C PHE B 25 -8.223 -2.659 -7.982 1.00 0.00 C ATOM 685 O PHE B 25 -8.796 -2.005 -8.853 1.00 0.00 O ATOM 686 CB PHE B 25 -9.358 -3.655 -5.925 1.00 0.00 C ATOM 687 CG PHE B 25 -10.322 -2.494 -5.749 1.00 0.00 C ATOM 688 CD1 PHE B 25 -11.680 -2.650 -6.087 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.862 -1.259 -5.246 1.00 0.00 C ATOM 690 CE1 PHE B 25 -12.574 -1.576 -5.926 1.00 0.00 C ATOM 691 CE2 PHE B 25 -10.757 -0.188 -5.092 1.00 0.00 C ATOM 692 CZ PHE B 25 -12.113 -0.346 -5.426 1.00 0.00 C ATOM 0 H PHE B 25 -7.654 -5.317 -6.516 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.795 -4.058 -8.005 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.827 -4.563 -5.545 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.473 -3.474 -5.314 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -12.035 -3.595 -6.470 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.822 -1.137 -4.980 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.615 -1.697 -6.187 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.402 0.760 -4.716 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.800 0.477 -5.299 1.00 0.00 H new ATOM 702 N TYR B 26 -6.989 -2.387 -7.528 1.00 0.00 N ATOM 703 CA TYR B 26 -6.123 -1.227 -7.840 1.00 0.00 C ATOM 704 C TYR B 26 -6.815 0.159 -7.815 1.00 0.00 C ATOM 705 O TYR B 26 -7.975 0.292 -7.422 1.00 0.00 O ATOM 706 CB TYR B 26 -5.258 -1.509 -9.091 1.00 0.00 C ATOM 707 CG TYR B 26 -5.870 -1.241 -10.462 1.00 0.00 C ATOM 708 CD1 TYR B 26 -6.709 -2.194 -11.067 1.00 0.00 C ATOM 709 CD2 TYR B 26 -5.538 -0.063 -11.164 1.00 0.00 C ATOM 710 CE1 TYR B 26 -7.242 -1.962 -12.348 1.00 0.00 C ATOM 711 CE2 TYR B 26 -6.068 0.178 -12.446 1.00 0.00 C ATOM 712 CZ TYR B 26 -6.930 -0.772 -13.040 1.00 0.00 C ATOM 713 OH TYR B 26 -7.454 -0.552 -14.278 1.00 0.00 O ATOM 0 H TYR B 26 -6.528 -3.024 -6.878 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.439 -1.124 -6.997 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.349 -0.913 -9.009 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.957 -2.556 -9.059 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.945 -3.109 -10.545 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.872 0.659 -10.715 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.891 -2.696 -12.803 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.817 1.086 -12.974 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.142 0.313 -14.616 1.00 0.00 H new