USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 361 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 6 SER OG : rot 170:sc= 0 USER MOD Set 1.2: B 5 HIS : no HE2:sc= -2.19! C(o=-2.2!,f=-5.3!) USER MOD Set 2.1: A 11 SER OG : rot 180:sc= -0.0268 USER MOD Set 2.2: A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.244 X(o=-0.24,f=-0.35) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 9 SER OG : rot 160:sc= -0.0434 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.247 K(o=-0.25,f=-2.9!) USER MOD Single : A 19 TYR OH : rot 30:sc= -0.43 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.372 F(o=-2.2,f=-0.37) USER MOD Single : B 1 PHE N :NH3+ -137:sc= 0 (180deg=-0.238) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= -0.0714 X(o=-0.071,f=0) USER MOD Single : B 9 SER OG : rot 180:sc= 0.122 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot -57:sc= -3.01! USER MOD Single : B 27 THR OG1 : rot 97:sc= -0.384 USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.180 4.164 8.298 1.00 0.00 N ATOM 11 CA ILE A 2 -4.864 4.698 7.849 1.00 0.00 C ATOM 12 C ILE A 2 -4.951 5.093 6.379 1.00 0.00 C ATOM 13 O ILE A 2 -4.018 4.922 5.620 1.00 0.00 O ATOM 14 CB ILE A 2 -3.790 3.623 8.028 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.237 2.339 7.325 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.591 3.338 9.517 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.220 1.963 6.247 1.00 0.00 C ATOM 0 HA ILE A 2 -4.604 5.573 8.444 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.852 3.973 7.596 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.330 1.530 8.049 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.221 2.481 6.877 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.826 2.572 9.642 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.277 4.251 10.023 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.529 2.988 9.949 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.540 1.048 5.748 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.149 2.769 5.517 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.245 1.803 6.707 1.00 0.00 H new ATOM 29 N VAL A 3 -6.066 5.627 5.978 1.00 0.00 N ATOM 30 CA VAL A 3 -6.230 6.041 4.556 1.00 0.00 C ATOM 31 C VAL A 3 -7.414 6.990 4.432 1.00 0.00 C ATOM 32 O VAL A 3 -8.553 6.637 4.664 1.00 0.00 O ATOM 33 CB VAL A 3 -6.446 4.799 3.685 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.250 5.141 2.425 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.086 4.250 3.268 1.00 0.00 C ATOM 0 H VAL A 3 -6.876 5.797 6.574 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.332 6.558 4.218 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.003 4.061 4.262 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.388 4.241 1.826 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.223 5.539 2.711 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.711 5.887 1.841 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.226 3.365 2.647 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.545 5.009 2.702 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.513 3.983 4.156 1.00 0.00 H new ATOM 45 N GLU A 4 -7.132 8.193 4.059 1.00 0.00 N ATOM 46 CA GLU A 4 -8.202 9.208 3.896 1.00 0.00 C ATOM 47 C GLU A 4 -7.590 10.496 3.344 1.00 0.00 C ATOM 48 O GLU A 4 -8.125 11.571 3.525 1.00 0.00 O ATOM 49 CB GLU A 4 -8.847 9.490 5.254 1.00 0.00 C ATOM 50 CG GLU A 4 -7.753 9.744 6.294 1.00 0.00 C ATOM 51 CD GLU A 4 -8.119 10.971 7.131 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.281 11.104 7.476 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.229 11.757 7.412 1.00 0.00 O ATOM 0 H GLU A 4 -6.190 8.527 3.855 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.960 8.837 3.206 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.505 10.356 5.183 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.464 8.645 5.558 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.639 8.872 6.938 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.795 9.901 5.799 1.00 0.00 H new ATOM 60 N GLN A 5 -6.473 10.401 2.670 1.00 0.00 N ATOM 61 CA GLN A 5 -5.845 11.638 2.114 1.00 0.00 C ATOM 62 C GLN A 5 -4.832 11.257 1.028 1.00 0.00 C ATOM 63 O GLN A 5 -5.184 11.116 -0.127 1.00 0.00 O ATOM 64 CB GLN A 5 -5.179 12.428 3.252 1.00 0.00 C ATOM 65 CG GLN A 5 -5.144 13.914 2.890 1.00 0.00 C ATOM 66 CD GLN A 5 -6.555 14.496 2.995 1.00 0.00 C ATOM 67 OE1 GLN A 5 -7.204 14.729 1.995 1.00 0.00 O ATOM 68 NE2 GLN A 5 -7.061 14.741 4.173 1.00 0.00 N ATOM 0 H GLN A 5 -5.973 9.532 2.482 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.605 12.272 1.658 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.730 12.282 4.181 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.167 12.060 3.421 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.468 14.447 3.559 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.759 14.044 1.878 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.516 14.545 5.013 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.001 15.128 4.254 1.00 0.00 H new ATOM 77 N SER A 6 -3.593 11.051 1.374 1.00 0.00 N ATOM 78 CA SER A 6 -2.601 10.639 0.352 1.00 0.00 C ATOM 79 C SER A 6 -2.454 9.130 0.456 1.00 0.00 C ATOM 80 O SER A 6 -1.583 8.535 -0.147 1.00 0.00 O ATOM 81 CB SER A 6 -1.254 11.306 0.631 1.00 0.00 C ATOM 82 OG SER A 6 -1.469 12.538 1.307 1.00 0.00 O ATOM 0 H SER A 6 -3.227 11.151 2.321 1.00 0.00 H new ATOM 0 HA SER A 6 -2.928 10.935 -0.645 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.629 10.650 1.237 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.721 11.479 -0.304 1.00 0.00 H new ATOM 0 HG SER A 6 -0.612 12.888 1.629 1.00 0.00 H new ATOM 88 N CYS A 7 -3.299 8.503 1.240 1.00 0.00 N ATOM 89 CA CYS A 7 -3.199 7.035 1.402 1.00 0.00 C ATOM 90 C CYS A 7 -1.735 6.731 1.681 1.00 0.00 C ATOM 91 O CYS A 7 -1.223 5.693 1.336 1.00 0.00 O ATOM 92 CB CYS A 7 -3.611 6.389 0.095 1.00 0.00 C ATOM 93 SG CYS A 7 -4.732 5.013 0.415 1.00 0.00 S ATOM 0 H CYS A 7 -4.048 8.950 1.769 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.834 6.663 2.206 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.098 7.124 -0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.729 6.034 -0.439 1.00 0.00 H new ATOM 98 N THR A 8 -1.077 7.691 2.272 1.00 0.00 N ATOM 99 CA THR A 8 0.375 7.614 2.590 1.00 0.00 C ATOM 100 C THR A 8 0.929 6.180 2.586 1.00 0.00 C ATOM 101 O THR A 8 1.015 5.544 1.554 1.00 0.00 O ATOM 102 CB THR A 8 0.585 8.275 3.943 1.00 0.00 C ATOM 103 OG1 THR A 8 -0.146 7.571 4.938 1.00 0.00 O ATOM 104 CG2 THR A 8 0.074 9.706 3.847 1.00 0.00 C ATOM 0 H THR A 8 -1.512 8.568 2.560 1.00 0.00 H new ATOM 0 HA THR A 8 0.929 8.132 1.808 1.00 0.00 H new ATOM 0 HB THR A 8 1.641 8.265 4.213 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.008 7.998 5.809 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.212 10.207 4.805 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.629 10.240 3.076 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.986 9.698 3.591 1.00 0.00 H new ATOM 112 N SER A 9 1.366 5.677 3.714 1.00 0.00 N ATOM 113 CA SER A 9 1.960 4.314 3.723 1.00 0.00 C ATOM 114 C SER A 9 3.180 4.316 2.793 1.00 0.00 C ATOM 115 O SER A 9 3.689 3.282 2.409 1.00 0.00 O ATOM 116 CB SER A 9 0.931 3.297 3.230 1.00 0.00 C ATOM 117 OG SER A 9 0.723 2.318 4.239 1.00 0.00 O ATOM 0 H SER A 9 1.336 6.149 4.618 1.00 0.00 H new ATOM 0 HA SER A 9 2.260 4.041 4.735 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.008 3.797 2.992 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.281 2.823 2.313 1.00 0.00 H new ATOM 0 HG SER A 9 -0.133 1.866 4.084 1.00 0.00 H new ATOM 123 N ILE A 10 3.648 5.486 2.436 1.00 0.00 N ATOM 124 CA ILE A 10 4.833 5.597 1.536 1.00 0.00 C ATOM 125 C ILE A 10 6.068 5.831 2.391 1.00 0.00 C ATOM 126 O ILE A 10 7.153 5.410 2.046 1.00 0.00 O ATOM 127 CB ILE A 10 4.626 6.793 0.603 1.00 0.00 C ATOM 128 CG1 ILE A 10 3.281 6.648 -0.105 1.00 0.00 C ATOM 129 CG2 ILE A 10 5.747 6.863 -0.434 1.00 0.00 C ATOM 130 CD1 ILE A 10 3.231 5.307 -0.841 1.00 0.00 C ATOM 0 H ILE A 10 3.254 6.378 2.734 1.00 0.00 H new ATOM 0 HA ILE A 10 4.957 4.687 0.948 1.00 0.00 H new ATOM 0 HB ILE A 10 4.640 7.710 1.191 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.469 6.707 0.620 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.139 7.467 -0.810 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.584 7.719 -1.089 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.706 6.972 0.073 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.752 5.948 -1.027 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.270 5.205 -1.346 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.034 5.266 -1.577 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.353 4.494 -0.125 1.00 0.00 H new ATOM 142 N SER A 11 5.909 6.486 3.517 1.00 0.00 N ATOM 143 CA SER A 11 7.082 6.718 4.407 1.00 0.00 C ATOM 144 C SER A 11 7.868 5.418 4.455 1.00 0.00 C ATOM 145 O SER A 11 9.078 5.395 4.561 1.00 0.00 O ATOM 146 CB SER A 11 6.606 7.087 5.812 1.00 0.00 C ATOM 147 OG SER A 11 6.139 5.916 6.470 1.00 0.00 O ATOM 0 H SER A 11 5.024 6.866 3.853 1.00 0.00 H new ATOM 0 HA SER A 11 7.699 7.535 4.032 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.421 7.536 6.379 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.810 7.829 5.756 1.00 0.00 H new ATOM 0 HG SER A 11 5.834 6.147 7.372 1.00 0.00 H new ATOM 153 N SER A 12 7.161 4.332 4.338 1.00 0.00 N ATOM 154 CA SER A 12 7.793 3.015 4.327 1.00 0.00 C ATOM 155 C SER A 12 6.797 2.042 3.707 1.00 0.00 C ATOM 156 O SER A 12 5.966 1.476 4.391 1.00 0.00 O ATOM 157 CB SER A 12 8.119 2.583 5.758 1.00 0.00 C ATOM 158 OG SER A 12 7.009 2.868 6.601 1.00 0.00 O ATOM 0 H SER A 12 6.145 4.317 4.248 1.00 0.00 H new ATOM 0 HA SER A 12 8.722 3.035 3.757 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.346 1.517 5.785 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.005 3.107 6.115 1.00 0.00 H new ATOM 0 HG SER A 12 7.215 2.591 7.518 1.00 0.00 H new ATOM 164 N LEU A 13 6.857 1.816 2.421 1.00 0.00 N ATOM 165 CA LEU A 13 5.905 0.835 1.861 1.00 0.00 C ATOM 166 C LEU A 13 6.353 -0.525 2.403 1.00 0.00 C ATOM 167 O LEU A 13 5.642 -1.507 2.324 1.00 0.00 O ATOM 168 CB LEU A 13 5.874 0.863 0.324 1.00 0.00 C ATOM 169 CG LEU A 13 7.263 1.129 -0.229 1.00 0.00 C ATOM 170 CD1 LEU A 13 8.235 0.179 0.440 1.00 0.00 C ATOM 171 CD2 LEU A 13 7.263 0.881 -1.739 1.00 0.00 C ATOM 0 H LEU A 13 7.501 2.253 1.762 1.00 0.00 H new ATOM 0 HA LEU A 13 4.882 1.065 2.158 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.500 -0.088 -0.056 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.185 1.636 -0.018 1.00 0.00 H new ATOM 0 HG LEU A 13 7.555 2.161 -0.035 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.239 0.355 0.055 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.225 0.347 1.517 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.941 -0.849 0.230 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.259 1.071 -2.139 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.984 -0.154 -1.938 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.546 1.549 -2.217 1.00 0.00 H new ATOM 183 N TYR A 14 7.514 -0.564 3.038 1.00 0.00 N ATOM 184 CA TYR A 14 7.967 -1.819 3.676 1.00 0.00 C ATOM 185 C TYR A 14 6.880 -2.150 4.682 1.00 0.00 C ATOM 186 O TYR A 14 6.550 -3.294 4.924 1.00 0.00 O ATOM 187 CB TYR A 14 9.300 -1.585 4.395 1.00 0.00 C ATOM 188 CG TYR A 14 10.174 -2.811 4.276 1.00 0.00 C ATOM 189 CD1 TYR A 14 10.575 -3.268 3.013 1.00 0.00 C ATOM 190 CD2 TYR A 14 10.588 -3.488 5.430 1.00 0.00 C ATOM 191 CE1 TYR A 14 11.389 -4.405 2.905 1.00 0.00 C ATOM 192 CE2 TYR A 14 11.402 -4.624 5.323 1.00 0.00 C ATOM 193 CZ TYR A 14 11.802 -5.082 4.060 1.00 0.00 C ATOM 194 OH TYR A 14 12.604 -6.201 3.954 1.00 0.00 O ATOM 0 H TYR A 14 8.153 0.226 3.132 1.00 0.00 H new ATOM 0 HA TYR A 14 8.124 -2.623 2.957 1.00 0.00 H new ATOM 0 HB2 TYR A 14 9.809 -0.723 3.964 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.121 -1.357 5.446 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.257 -2.745 2.123 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.280 -3.135 6.403 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.697 -4.758 1.932 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.721 -5.146 6.213 1.00 0.00 H new ATOM 0 HH TYR A 14 12.800 -6.549 4.849 1.00 0.00 H new ATOM 204 N GLN A 15 6.276 -1.119 5.224 1.00 0.00 N ATOM 205 CA GLN A 15 5.144 -1.326 6.159 1.00 0.00 C ATOM 206 C GLN A 15 3.998 -1.834 5.297 1.00 0.00 C ATOM 207 O GLN A 15 3.241 -2.701 5.679 1.00 0.00 O ATOM 208 CB GLN A 15 4.759 -0.003 6.825 1.00 0.00 C ATOM 209 CG GLN A 15 4.532 -0.231 8.321 1.00 0.00 C ATOM 210 CD GLN A 15 4.071 1.073 8.976 1.00 0.00 C ATOM 211 OE1 GLN A 15 4.853 1.758 9.604 1.00 0.00 O ATOM 212 NE2 GLN A 15 2.826 1.445 8.858 1.00 0.00 N ATOM 0 H GLN A 15 6.525 -0.144 5.054 1.00 0.00 H new ATOM 0 HA GLN A 15 5.396 -2.026 6.955 1.00 0.00 H new ATOM 0 HB2 GLN A 15 5.547 0.735 6.674 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.855 0.398 6.366 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.784 -1.009 8.471 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.452 -0.579 8.790 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.170 0.869 8.330 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.509 2.311 9.293 1.00 0.00 H new ATOM 221 N LEU A 16 3.918 -1.313 4.099 1.00 0.00 N ATOM 222 CA LEU A 16 2.877 -1.773 3.129 1.00 0.00 C ATOM 223 C LEU A 16 3.159 -3.236 2.787 1.00 0.00 C ATOM 224 O LEU A 16 2.334 -3.922 2.217 1.00 0.00 O ATOM 225 CB LEU A 16 2.938 -0.912 1.857 1.00 0.00 C ATOM 226 CG LEU A 16 1.574 -0.925 1.162 1.00 0.00 C ATOM 227 CD1 LEU A 16 0.867 0.402 1.381 1.00 0.00 C ATOM 228 CD2 LEU A 16 1.749 -1.120 -0.341 1.00 0.00 C ATOM 0 H LEU A 16 4.536 -0.581 3.748 1.00 0.00 H new ATOM 0 HA LEU A 16 1.882 -1.676 3.564 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.218 0.110 2.111 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.704 -1.295 1.183 1.00 0.00 H new ATOM 0 HG LEU A 16 0.988 -1.743 1.582 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.103 0.384 0.883 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.724 0.566 2.449 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.472 1.209 0.968 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.771 -1.127 -0.823 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.347 -0.304 -0.746 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.253 -2.068 -0.529 1.00 0.00 H new ATOM 240 N GLU A 17 4.310 -3.731 3.170 1.00 0.00 N ATOM 241 CA GLU A 17 4.633 -5.160 2.909 1.00 0.00 C ATOM 242 C GLU A 17 3.918 -6.018 3.965 1.00 0.00 C ATOM 243 O GLU A 17 4.124 -7.209 4.059 1.00 0.00 O ATOM 244 CB GLU A 17 6.162 -5.369 2.966 1.00 0.00 C ATOM 245 CG GLU A 17 6.596 -5.909 4.338 1.00 0.00 C ATOM 246 CD GLU A 17 8.116 -5.805 4.474 1.00 0.00 C ATOM 247 OE1 GLU A 17 8.807 -6.493 3.740 1.00 0.00 O ATOM 248 OE2 GLU A 17 8.563 -5.043 5.313 1.00 0.00 O ATOM 0 H GLU A 17 5.038 -3.204 3.652 1.00 0.00 H new ATOM 0 HA GLU A 17 4.293 -5.454 1.916 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.466 -6.066 2.185 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.669 -4.425 2.766 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.110 -5.343 5.133 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.281 -6.947 4.448 1.00 0.00 H new ATOM 255 N ASN A 18 3.069 -5.413 4.754 1.00 0.00 N ATOM 256 CA ASN A 18 2.324 -6.177 5.782 1.00 0.00 C ATOM 257 C ASN A 18 0.907 -6.400 5.279 1.00 0.00 C ATOM 258 O ASN A 18 0.118 -7.099 5.884 1.00 0.00 O ATOM 259 CB ASN A 18 2.296 -5.395 7.095 1.00 0.00 C ATOM 260 CG ASN A 18 2.267 -6.374 8.270 1.00 0.00 C ATOM 261 OD1 ASN A 18 2.278 -7.574 8.076 1.00 0.00 O ATOM 262 ND2 ASN A 18 2.226 -5.912 9.489 1.00 0.00 N ATOM 0 H ASN A 18 2.862 -4.415 4.725 1.00 0.00 H new ATOM 0 HA ASN A 18 2.811 -7.135 5.962 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.172 -4.751 7.166 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.420 -4.747 7.126 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.203 -6.557 10.279 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.217 -4.905 9.653 1.00 0.00 H new ATOM 269 N TYR A 19 0.584 -5.814 4.163 1.00 0.00 N ATOM 270 CA TYR A 19 -0.770 -5.989 3.599 1.00 0.00 C ATOM 271 C TYR A 19 -0.786 -7.238 2.714 1.00 0.00 C ATOM 272 O TYR A 19 -1.716 -7.474 1.974 1.00 0.00 O ATOM 273 CB TYR A 19 -1.106 -4.756 2.770 1.00 0.00 C ATOM 274 CG TYR A 19 -1.083 -3.540 3.666 1.00 0.00 C ATOM 275 CD1 TYR A 19 0.128 -3.063 4.198 1.00 0.00 C ATOM 276 CD2 TYR A 19 -2.279 -2.886 3.962 1.00 0.00 C ATOM 277 CE1 TYR A 19 0.128 -1.931 5.026 1.00 0.00 C ATOM 278 CE2 TYR A 19 -2.278 -1.754 4.787 1.00 0.00 C ATOM 279 CZ TYR A 19 -1.074 -1.277 5.320 1.00 0.00 C ATOM 280 OH TYR A 19 -1.074 -0.162 6.133 1.00 0.00 O ATOM 0 H TYR A 19 1.207 -5.219 3.618 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.506 -6.109 4.394 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.387 -4.640 1.959 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.088 -4.867 2.311 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.056 -3.567 3.970 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.209 -3.254 3.554 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.057 -1.564 5.437 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.206 -1.249 5.012 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.223 0.314 6.035 1.00 0.00 H new ATOM 290 N CYS A 20 0.243 -8.039 2.789 1.00 0.00 N ATOM 291 CA CYS A 20 0.292 -9.274 1.952 1.00 0.00 C ATOM 292 C CYS A 20 -0.656 -10.319 2.540 1.00 0.00 C ATOM 293 O CYS A 20 -0.540 -10.698 3.689 1.00 0.00 O ATOM 294 CB CYS A 20 1.719 -9.838 1.933 1.00 0.00 C ATOM 295 SG CYS A 20 2.913 -8.486 2.007 1.00 0.00 S ATOM 0 H CYS A 20 1.052 -7.892 3.393 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.010 -9.030 0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.865 -10.511 2.778 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.876 -10.425 1.028 1.00 0.00 H new ATOM 300 N ASN A 21 -1.593 -10.790 1.765 1.00 0.00 N ATOM 301 CA ASN A 21 -2.542 -11.812 2.288 1.00 0.00 C ATOM 302 C ASN A 21 -3.324 -11.226 3.467 1.00 0.00 C ATOM 303 O ASN A 21 -4.284 -11.852 3.886 1.00 0.00 O ATOM 304 CB ASN A 21 -1.755 -13.040 2.754 1.00 0.00 C ATOM 305 CG ASN A 21 -1.596 -14.015 1.586 1.00 0.00 C ATOM 306 OD1 ASN A 21 -0.447 -14.096 0.972 1.00 0.00 O flip ATOM 307 ND2 ASN A 21 -2.526 -14.709 1.228 1.00 0.00 N flip ATOM 308 OXT ASN A 21 -2.949 -10.161 3.930 1.00 0.00 O ATOM 0 H ASN A 21 -1.742 -10.512 0.795 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.239 -12.102 1.501 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.776 -12.738 3.126 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.274 -13.526 3.580 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.424 -14.646 1.708 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.409 -15.355 0.448 1.00 0.00 H new ATOM 316 N PHE B 1 5.611 4.104 -5.605 1.00 0.00 N ATOM 317 CA PHE B 1 6.784 3.584 -4.850 1.00 0.00 C ATOM 318 C PHE B 1 7.319 4.674 -3.921 1.00 0.00 C ATOM 319 O PHE B 1 7.357 4.511 -2.717 1.00 0.00 O ATOM 320 CB PHE B 1 7.881 3.169 -5.831 1.00 0.00 C ATOM 321 CG PHE B 1 8.773 2.140 -5.178 1.00 0.00 C ATOM 322 CD1 PHE B 1 8.249 0.897 -4.797 1.00 0.00 C ATOM 323 CD2 PHE B 1 10.126 2.428 -4.953 1.00 0.00 C ATOM 324 CE1 PHE B 1 9.077 -0.057 -4.190 1.00 0.00 C ATOM 325 CE2 PHE B 1 10.954 1.474 -4.346 1.00 0.00 C ATOM 326 CZ PHE B 1 10.429 0.231 -3.964 1.00 0.00 C ATOM 0 H1 PHE B 1 4.865 3.380 -5.629 1.00 0.00 H new ATOM 0 H2 PHE B 1 5.249 4.959 -5.137 1.00 0.00 H new ATOM 0 H3 PHE B 1 5.899 4.336 -6.577 1.00 0.00 H new ATOM 0 HA PHE B 1 6.479 2.720 -4.259 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.437 2.759 -6.738 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.467 4.039 -6.128 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.207 0.674 -4.971 1.00 0.00 H new ATOM 0 HD2 PHE B 1 10.531 3.385 -5.247 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.673 -1.014 -3.896 1.00 0.00 H new ATOM 0 HE2 PHE B 1 11.997 1.696 -4.172 1.00 0.00 H new ATOM 0 HZ PHE B 1 11.067 -0.504 -3.496 1.00 0.00 H new ATOM 338 N VAL B 2 7.734 5.786 -4.465 1.00 0.00 N ATOM 339 CA VAL B 2 8.266 6.878 -3.602 1.00 0.00 C ATOM 340 C VAL B 2 7.541 8.189 -3.918 1.00 0.00 C ATOM 341 O VAL B 2 7.985 8.978 -4.728 1.00 0.00 O ATOM 342 CB VAL B 2 9.766 7.047 -3.857 1.00 0.00 C ATOM 343 CG1 VAL B 2 10.003 7.362 -5.333 1.00 0.00 C ATOM 344 CG2 VAL B 2 10.301 8.194 -2.998 1.00 0.00 C ATOM 0 H VAL B 2 7.728 5.985 -5.465 1.00 0.00 H new ATOM 0 HA VAL B 2 8.102 6.621 -2.556 1.00 0.00 H new ATOM 0 HB VAL B 2 10.284 6.124 -3.597 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.071 7.482 -5.512 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.622 6.545 -5.945 1.00 0.00 H new ATOM 0 HG13 VAL B 2 9.485 8.284 -5.596 1.00 0.00 H new ATOM 0 HG21 VAL B 2 11.369 8.316 -3.178 1.00 0.00 H new ATOM 0 HG22 VAL B 2 9.782 9.116 -3.258 1.00 0.00 H new ATOM 0 HG23 VAL B 2 10.134 7.968 -1.945 1.00 0.00 H new ATOM 354 N ASN B 3 6.429 8.426 -3.278 1.00 0.00 N ATOM 355 CA ASN B 3 5.669 9.684 -3.527 1.00 0.00 C ATOM 356 C ASN B 3 4.460 9.724 -2.592 1.00 0.00 C ATOM 357 O ASN B 3 3.847 8.714 -2.319 1.00 0.00 O ATOM 358 CB ASN B 3 5.198 9.726 -4.983 1.00 0.00 C ATOM 359 CG ASN B 3 5.165 11.178 -5.465 1.00 0.00 C ATOM 360 OD1 ASN B 3 6.195 11.771 -5.715 1.00 0.00 O ATOM 361 ND2 ASN B 3 4.015 11.780 -5.606 1.00 0.00 N ATOM 0 H ASN B 3 6.012 7.799 -2.590 1.00 0.00 H new ATOM 0 HA ASN B 3 6.310 10.545 -3.339 1.00 0.00 H new ATOM 0 HB2 ASN B 3 5.868 9.138 -5.611 1.00 0.00 H new ATOM 0 HB3 ASN B 3 4.207 9.280 -5.069 1.00 0.00 H new ATOM 0 HD21 ASN B 3 3.982 12.748 -5.926 1.00 0.00 H new ATOM 0 HD22 ASN B 3 3.150 11.282 -5.396 1.00 0.00 H new ATOM 368 N GLN B 4 4.117 10.877 -2.090 1.00 0.00 N ATOM 369 CA GLN B 4 2.953 10.967 -1.163 1.00 0.00 C ATOM 370 C GLN B 4 1.669 11.199 -1.968 1.00 0.00 C ATOM 371 O GLN B 4 1.464 12.261 -2.511 1.00 0.00 O ATOM 372 CB GLN B 4 3.181 12.123 -0.191 1.00 0.00 C ATOM 373 CG GLN B 4 2.243 11.978 1.007 1.00 0.00 C ATOM 374 CD GLN B 4 3.046 12.112 2.302 1.00 0.00 C ATOM 375 OE1 GLN B 4 2.808 13.008 3.088 1.00 0.00 O ATOM 376 NE2 GLN B 4 3.993 11.252 2.561 1.00 0.00 N ATOM 0 H GLN B 4 4.591 11.760 -2.281 1.00 0.00 H new ATOM 0 HA GLN B 4 2.851 10.037 -0.603 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.218 12.130 0.145 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.002 13.074 -0.693 1.00 0.00 H new ATOM 0 HG2 GLN B 4 1.465 12.741 0.968 1.00 0.00 H new ATOM 0 HG3 GLN B 4 1.742 11.010 0.975 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.193 10.500 1.902 1.00 0.00 H new ATOM 0 HE22 GLN B 4 4.533 11.332 3.423 1.00 0.00 H new ATOM 385 N HIS B 5 0.830 10.184 -2.030 1.00 0.00 N ATOM 386 CA HIS B 5 -0.471 10.222 -2.786 1.00 0.00 C ATOM 387 C HIS B 5 -0.499 8.996 -3.702 1.00 0.00 C ATOM 388 O HIS B 5 0.110 8.989 -4.753 1.00 0.00 O ATOM 389 CB HIS B 5 -0.620 11.482 -3.653 1.00 0.00 C ATOM 390 CG HIS B 5 -1.229 12.591 -2.836 1.00 0.00 C ATOM 391 ND1 HIS B 5 -0.485 13.670 -2.405 1.00 0.00 N ATOM 392 CD2 HIS B 5 -2.509 12.774 -2.388 1.00 0.00 C ATOM 393 CE1 HIS B 5 -1.320 14.465 -1.720 1.00 0.00 C ATOM 394 NE2 HIS B 5 -2.569 13.958 -1.684 1.00 0.00 N ATOM 0 H HIS B 5 1.004 9.292 -1.566 1.00 0.00 H new ATOM 0 HA HIS B 5 -1.289 10.229 -2.065 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.354 11.790 -4.034 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -1.247 11.268 -4.518 1.00 0.00 H new ATOM 0 HD1 HIS B 5 0.508 13.832 -2.575 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -3.337 12.101 -2.558 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -1.028 15.395 -1.255 1.00 0.00 H new ATOM 402 N LEU B 6 -1.171 7.946 -3.308 1.00 0.00 N ATOM 403 CA LEU B 6 -1.189 6.722 -4.165 1.00 0.00 C ATOM 404 C LEU B 6 -2.539 6.013 -4.080 1.00 0.00 C ATOM 405 O LEU B 6 -3.230 5.847 -5.074 1.00 0.00 O ATOM 406 CB LEU B 6 -0.098 5.765 -3.683 1.00 0.00 C ATOM 407 CG LEU B 6 1.265 6.265 -4.154 1.00 0.00 C ATOM 408 CD1 LEU B 6 1.821 7.268 -3.143 1.00 0.00 C ATOM 409 CD2 LEU B 6 2.222 5.078 -4.279 1.00 0.00 C ATOM 0 H LEU B 6 -1.703 7.882 -2.440 1.00 0.00 H new ATOM 0 HA LEU B 6 -1.015 7.019 -5.199 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -0.115 5.696 -2.595 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.282 4.763 -4.069 1.00 0.00 H new ATOM 0 HG LEU B 6 1.160 6.753 -5.123 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.794 7.624 -3.481 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.137 8.112 -3.054 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.929 6.784 -2.172 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.197 5.431 -4.615 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.327 4.591 -3.309 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.825 4.365 -5.002 1.00 0.00 H new ATOM 421 N CYS B 7 -2.885 5.573 -2.903 1.00 0.00 N ATOM 422 CA CYS B 7 -4.171 4.840 -2.687 1.00 0.00 C ATOM 423 C CYS B 7 -4.516 4.010 -3.916 1.00 0.00 C ATOM 424 O CYS B 7 -3.671 3.712 -4.715 1.00 0.00 O ATOM 425 CB CYS B 7 -5.301 5.834 -2.417 1.00 0.00 C ATOM 426 SG CYS B 7 -6.201 5.314 -0.937 1.00 0.00 S ATOM 0 H CYS B 7 -2.321 5.692 -2.062 1.00 0.00 H new ATOM 0 HA CYS B 7 -4.053 4.180 -1.827 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.896 6.836 -2.278 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.976 5.878 -3.272 1.00 0.00 H new ATOM 431 N GLY B 8 -5.759 3.651 -4.063 1.00 0.00 N ATOM 432 CA GLY B 8 -6.203 2.849 -5.244 1.00 0.00 C ATOM 433 C GLY B 8 -5.047 2.062 -5.883 1.00 0.00 C ATOM 434 O GLY B 8 -4.348 1.306 -5.235 1.00 0.00 O ATOM 0 H GLY B 8 -6.503 3.882 -3.404 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.985 2.155 -4.936 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -6.642 3.514 -5.988 1.00 0.00 H new ATOM 438 N SER B 9 -4.880 2.222 -7.169 1.00 0.00 N ATOM 439 CA SER B 9 -3.826 1.475 -7.916 1.00 0.00 C ATOM 440 C SER B 9 -2.400 1.903 -7.546 1.00 0.00 C ATOM 441 O SER B 9 -1.458 1.253 -7.940 1.00 0.00 O ATOM 442 CB SER B 9 -4.031 1.696 -9.413 1.00 0.00 C ATOM 443 OG SER B 9 -4.715 2.925 -9.616 1.00 0.00 O ATOM 0 H SER B 9 -5.441 2.851 -7.744 1.00 0.00 H new ATOM 0 HA SER B 9 -3.927 0.424 -7.645 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.069 1.713 -9.925 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.604 0.873 -9.839 1.00 0.00 H new ATOM 0 HG SER B 9 -4.847 3.071 -10.576 1.00 0.00 H new ATOM 449 N ASP B 10 -2.188 2.974 -6.834 1.00 0.00 N ATOM 450 CA ASP B 10 -0.768 3.323 -6.536 1.00 0.00 C ATOM 451 C ASP B 10 -0.304 2.627 -5.244 1.00 0.00 C ATOM 452 O ASP B 10 0.866 2.349 -5.070 1.00 0.00 O ATOM 453 CB ASP B 10 -0.607 4.835 -6.432 1.00 0.00 C ATOM 454 CG ASP B 10 -0.482 5.425 -7.837 1.00 0.00 C ATOM 455 OD1 ASP B 10 0.611 5.392 -8.377 1.00 0.00 O ATOM 456 OD2 ASP B 10 -1.483 5.898 -8.351 1.00 0.00 O ATOM 0 H ASP B 10 -2.900 3.600 -6.459 1.00 0.00 H new ATOM 0 HA ASP B 10 -0.139 2.970 -7.353 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -1.464 5.269 -5.917 1.00 0.00 H new ATOM 0 HB3 ASP B 10 0.277 5.079 -5.842 1.00 0.00 H new ATOM 461 N LEU B 11 -1.210 2.294 -4.363 1.00 0.00 N ATOM 462 CA LEU B 11 -0.817 1.565 -3.119 1.00 0.00 C ATOM 463 C LEU B 11 -1.061 0.094 -3.382 1.00 0.00 C ATOM 464 O LEU B 11 -0.455 -0.755 -2.780 1.00 0.00 O ATOM 465 CB LEU B 11 -1.674 2.018 -1.930 1.00 0.00 C ATOM 466 CG LEU B 11 -1.043 3.230 -1.227 1.00 0.00 C ATOM 467 CD1 LEU B 11 -1.596 3.322 0.194 1.00 0.00 C ATOM 468 CD2 LEU B 11 0.480 3.076 -1.152 1.00 0.00 C ATOM 0 H LEU B 11 -2.206 2.495 -4.450 1.00 0.00 H new ATOM 0 HA LEU B 11 0.226 1.765 -2.874 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.676 2.274 -2.276 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.782 1.197 -1.221 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.283 4.130 -1.793 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.154 4.179 0.702 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.679 3.441 0.156 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.350 2.411 0.740 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.909 3.944 -0.651 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.727 2.174 -0.592 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.888 3.000 -2.160 1.00 0.00 H new ATOM 480 N VAL B 12 -1.931 -0.197 -4.311 1.00 0.00 N ATOM 481 CA VAL B 12 -2.216 -1.611 -4.670 1.00 0.00 C ATOM 482 C VAL B 12 -1.178 -2.047 -5.704 1.00 0.00 C ATOM 483 O VAL B 12 -0.646 -3.137 -5.644 1.00 0.00 O ATOM 484 CB VAL B 12 -3.621 -1.704 -5.272 1.00 0.00 C ATOM 485 CG1 VAL B 12 -3.762 -3.012 -6.057 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.659 -1.676 -4.149 1.00 0.00 C ATOM 0 H VAL B 12 -2.461 0.495 -4.841 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.166 -2.254 -3.791 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.781 -0.859 -5.942 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.763 -3.074 -6.484 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.024 -3.037 -6.859 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.600 -3.857 -5.388 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.659 -1.742 -4.577 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.494 -2.520 -3.480 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.564 -0.745 -3.589 1.00 0.00 H new ATOM 496 N GLU B 13 -0.863 -1.185 -6.639 1.00 0.00 N ATOM 497 CA GLU B 13 0.168 -1.541 -7.650 1.00 0.00 C ATOM 498 C GLU B 13 1.485 -1.649 -6.909 1.00 0.00 C ATOM 499 O GLU B 13 2.267 -2.559 -7.109 1.00 0.00 O ATOM 500 CB GLU B 13 0.256 -0.450 -8.721 1.00 0.00 C ATOM 501 CG GLU B 13 1.360 -0.793 -9.724 1.00 0.00 C ATOM 502 CD GLU B 13 1.186 0.061 -10.982 1.00 0.00 C ATOM 503 OE1 GLU B 13 1.281 1.272 -10.869 1.00 0.00 O ATOM 504 OE2 GLU B 13 0.959 -0.509 -12.037 1.00 0.00 O ATOM 0 H GLU B 13 -1.274 -0.257 -6.742 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.080 -2.478 -8.149 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.700 -0.356 -9.237 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.462 0.514 -8.255 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.339 -0.612 -9.280 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.318 -1.851 -9.981 1.00 0.00 H new ATOM 511 N ALA B 14 1.709 -0.735 -6.013 1.00 0.00 N ATOM 512 CA ALA B 14 2.945 -0.782 -5.203 1.00 0.00 C ATOM 513 C ALA B 14 2.818 -1.967 -4.259 1.00 0.00 C ATOM 514 O ALA B 14 3.775 -2.648 -3.968 1.00 0.00 O ATOM 515 CB ALA B 14 3.094 0.513 -4.400 1.00 0.00 C ATOM 0 H ALA B 14 1.085 0.045 -5.808 1.00 0.00 H new ATOM 0 HA ALA B 14 3.823 -0.887 -5.841 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.007 0.470 -3.806 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.145 1.361 -5.083 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.236 0.632 -3.738 1.00 0.00 H new ATOM 521 N LEU B 15 1.623 -2.235 -3.810 1.00 0.00 N ATOM 522 CA LEU B 15 1.402 -3.401 -2.908 1.00 0.00 C ATOM 523 C LEU B 15 1.912 -4.642 -3.642 1.00 0.00 C ATOM 524 O LEU B 15 2.262 -5.634 -3.051 1.00 0.00 O ATOM 525 CB LEU B 15 -0.113 -3.580 -2.672 1.00 0.00 C ATOM 526 CG LEU B 15 -0.459 -3.905 -1.209 1.00 0.00 C ATOM 527 CD1 LEU B 15 0.658 -4.697 -0.553 1.00 0.00 C ATOM 528 CD2 LEU B 15 -0.696 -2.619 -0.422 1.00 0.00 C ATOM 0 H LEU B 15 0.786 -1.694 -4.030 1.00 0.00 H new ATOM 0 HA LEU B 15 1.912 -3.253 -1.956 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.631 -2.668 -2.968 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.483 -4.380 -3.313 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.368 -4.506 -1.205 1.00 0.00 H new ATOM 0 HD11 LEU B 15 0.391 -4.915 0.481 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.808 -5.631 -1.094 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.579 -4.114 -0.574 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.940 -2.865 0.612 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.205 -2.006 -0.446 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.523 -2.066 -0.868 1.00 0.00 H new ATOM 540 N TYR B 16 1.931 -4.584 -4.946 1.00 0.00 N ATOM 541 CA TYR B 16 2.400 -5.748 -5.748 1.00 0.00 C ATOM 542 C TYR B 16 3.931 -5.787 -5.705 1.00 0.00 C ATOM 543 O TYR B 16 4.531 -6.821 -5.490 1.00 0.00 O ATOM 544 CB TYR B 16 1.886 -5.587 -7.193 1.00 0.00 C ATOM 545 CG TYR B 16 2.933 -6.012 -8.200 1.00 0.00 C ATOM 546 CD1 TYR B 16 3.076 -7.363 -8.535 1.00 0.00 C ATOM 547 CD2 TYR B 16 3.757 -5.049 -8.800 1.00 0.00 C ATOM 548 CE1 TYR B 16 4.043 -7.755 -9.471 1.00 0.00 C ATOM 549 CE2 TYR B 16 4.724 -5.441 -9.735 1.00 0.00 C ATOM 550 CZ TYR B 16 4.867 -6.794 -10.072 1.00 0.00 C ATOM 551 OH TYR B 16 5.819 -7.179 -10.994 1.00 0.00 O ATOM 0 H TYR B 16 1.639 -3.774 -5.493 1.00 0.00 H new ATOM 0 HA TYR B 16 2.018 -6.686 -5.344 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.984 -6.184 -7.329 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.610 -4.547 -7.369 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.441 -8.104 -8.072 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.646 -4.006 -8.542 1.00 0.00 H new ATOM 0 HE1 TYR B 16 4.153 -8.798 -9.729 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.360 -4.700 -10.197 1.00 0.00 H new ATOM 0 HH TYR B 16 6.303 -6.389 -11.314 1.00 0.00 H new ATOM 561 N LEU B 17 4.562 -4.665 -5.901 1.00 0.00 N ATOM 562 CA LEU B 17 6.049 -4.635 -5.862 1.00 0.00 C ATOM 563 C LEU B 17 6.507 -4.461 -4.412 1.00 0.00 C ATOM 564 O LEU B 17 7.684 -4.367 -4.130 1.00 0.00 O ATOM 565 CB LEU B 17 6.555 -3.460 -6.706 1.00 0.00 C ATOM 566 CG LEU B 17 8.055 -3.620 -6.966 1.00 0.00 C ATOM 567 CD1 LEU B 17 8.348 -3.384 -8.449 1.00 0.00 C ATOM 568 CD2 LEU B 17 8.826 -2.596 -6.134 1.00 0.00 C ATOM 0 H LEU B 17 4.113 -3.768 -6.086 1.00 0.00 H new ATOM 0 HA LEU B 17 6.450 -5.566 -6.263 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.014 -3.420 -7.652 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.364 -2.520 -6.189 1.00 0.00 H new ATOM 0 HG LEU B 17 8.363 -4.628 -6.689 1.00 0.00 H new ATOM 0 HD11 LEU B 17 9.417 -3.498 -8.631 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.798 -4.109 -9.048 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.039 -2.376 -8.725 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.895 -2.708 -6.318 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.513 -1.590 -6.414 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.621 -2.758 -5.076 1.00 0.00 H new ATOM 580 N VAL B 18 5.582 -4.415 -3.488 1.00 0.00 N ATOM 581 CA VAL B 18 5.966 -4.242 -2.060 1.00 0.00 C ATOM 582 C VAL B 18 5.784 -5.557 -1.308 1.00 0.00 C ATOM 583 O VAL B 18 6.589 -5.945 -0.486 1.00 0.00 O ATOM 584 CB VAL B 18 5.079 -3.153 -1.422 1.00 0.00 C ATOM 585 CG1 VAL B 18 3.879 -3.758 -0.710 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.885 -2.397 -0.392 1.00 0.00 C ATOM 0 H VAL B 18 4.580 -4.490 -3.663 1.00 0.00 H new ATOM 0 HA VAL B 18 7.013 -3.943 -2.002 1.00 0.00 H new ATOM 0 HB VAL B 18 4.732 -2.498 -2.221 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.276 -2.962 -0.272 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.276 -4.318 -1.425 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.223 -4.428 0.078 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.263 -1.626 0.062 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.229 -3.087 0.379 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.746 -1.932 -0.873 1.00 0.00 H new ATOM 596 N CYS B 19 4.697 -6.208 -1.562 1.00 0.00 N ATOM 597 CA CYS B 19 4.390 -7.471 -0.848 1.00 0.00 C ATOM 598 C CYS B 19 5.101 -8.663 -1.496 1.00 0.00 C ATOM 599 O CYS B 19 6.028 -9.217 -0.938 1.00 0.00 O ATOM 600 CB CYS B 19 2.879 -7.701 -0.871 1.00 0.00 C ATOM 601 SG CYS B 19 2.185 -7.143 0.696 1.00 0.00 S ATOM 0 H CYS B 19 3.995 -5.918 -2.243 1.00 0.00 H new ATOM 0 HA CYS B 19 4.744 -7.385 0.179 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.427 -7.156 -1.700 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.660 -8.757 -1.026 1.00 0.00 H new ATOM 606 N GLY B 20 4.670 -9.080 -2.657 1.00 0.00 N ATOM 607 CA GLY B 20 5.321 -10.250 -3.308 1.00 0.00 C ATOM 608 C GLY B 20 5.170 -11.470 -2.396 1.00 0.00 C ATOM 609 O GLY B 20 5.977 -12.379 -2.418 1.00 0.00 O ATOM 0 H GLY B 20 3.899 -8.663 -3.179 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.863 -10.445 -4.278 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.376 -10.043 -3.489 1.00 0.00 H new ATOM 613 N GLU B 21 4.142 -11.492 -1.586 1.00 0.00 N ATOM 614 CA GLU B 21 3.936 -12.646 -0.663 1.00 0.00 C ATOM 615 C GLU B 21 2.690 -13.433 -1.083 1.00 0.00 C ATOM 616 O GLU B 21 1.718 -13.508 -0.358 1.00 0.00 O ATOM 617 CB GLU B 21 3.752 -12.128 0.768 1.00 0.00 C ATOM 618 CG GLU B 21 4.723 -12.852 1.704 1.00 0.00 C ATOM 619 CD GLU B 21 4.262 -14.296 1.906 1.00 0.00 C ATOM 620 OE1 GLU B 21 4.367 -15.067 0.967 1.00 0.00 O ATOM 621 OE2 GLU B 21 3.814 -14.607 2.997 1.00 0.00 O ATOM 0 H GLU B 21 3.436 -10.758 -1.525 1.00 0.00 H new ATOM 0 HA GLU B 21 4.806 -13.301 -0.708 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.931 -11.053 0.802 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.725 -12.291 1.096 1.00 0.00 H new ATOM 0 HG2 GLU B 21 5.729 -12.836 1.284 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.770 -12.337 2.664 1.00 0.00 H new ATOM 628 N ARG B 22 2.715 -14.028 -2.244 1.00 0.00 N ATOM 629 CA ARG B 22 1.538 -14.820 -2.706 1.00 0.00 C ATOM 630 C ARG B 22 0.385 -13.881 -3.079 1.00 0.00 C ATOM 631 O ARG B 22 -0.680 -14.322 -3.462 1.00 0.00 O ATOM 632 CB ARG B 22 1.085 -15.765 -1.590 1.00 0.00 C ATOM 633 CG ARG B 22 1.258 -17.218 -2.044 1.00 0.00 C ATOM 634 CD ARG B 22 2.729 -17.485 -2.364 1.00 0.00 C ATOM 635 NE ARG B 22 3.495 -17.642 -1.096 1.00 0.00 N ATOM 636 CZ ARG B 22 3.805 -18.834 -0.663 1.00 0.00 C ATOM 637 NH1 ARG B 22 4.170 -19.760 -1.507 1.00 0.00 N ATOM 638 NH2 ARG B 22 3.752 -19.099 0.612 1.00 0.00 N ATOM 0 H ARG B 22 3.500 -14.000 -2.894 1.00 0.00 H new ATOM 0 HA ARG B 22 1.824 -15.400 -3.583 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.668 -15.584 -0.687 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.042 -15.574 -1.339 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.917 -17.897 -1.262 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.644 -17.410 -2.924 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.822 -18.386 -2.971 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.140 -16.662 -2.949 1.00 0.00 H new ATOM 0 HE ARG B 22 3.777 -16.818 -0.566 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.213 -19.552 -2.505 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.412 -20.691 -1.169 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.468 -18.375 1.272 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.994 -20.030 0.950 1.00 0.00 H new ATOM 652 N GLY B 23 0.583 -12.593 -2.981 1.00 0.00 N ATOM 653 CA GLY B 23 -0.515 -11.648 -3.344 1.00 0.00 C ATOM 654 C GLY B 23 -0.670 -10.576 -2.262 1.00 0.00 C ATOM 655 O GLY B 23 -0.112 -10.677 -1.188 1.00 0.00 O ATOM 0 H GLY B 23 1.450 -12.156 -2.668 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -0.298 -11.178 -4.303 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.451 -12.194 -3.461 1.00 0.00 H new ATOM 659 N PHE B 24 -1.428 -9.548 -2.542 1.00 0.00 N ATOM 660 CA PHE B 24 -1.628 -8.464 -1.537 1.00 0.00 C ATOM 661 C PHE B 24 -3.129 -8.275 -1.294 1.00 0.00 C ATOM 662 O PHE B 24 -3.949 -8.818 -2.007 1.00 0.00 O ATOM 663 CB PHE B 24 -1.025 -7.162 -2.071 1.00 0.00 C ATOM 664 CG PHE B 24 -1.257 -7.070 -3.561 1.00 0.00 C ATOM 665 CD1 PHE B 24 -0.394 -7.727 -4.450 1.00 0.00 C ATOM 666 CD2 PHE B 24 -2.335 -6.325 -4.056 1.00 0.00 C ATOM 667 CE1 PHE B 24 -0.611 -7.640 -5.831 1.00 0.00 C ATOM 668 CE2 PHE B 24 -2.552 -6.237 -5.438 1.00 0.00 C ATOM 669 CZ PHE B 24 -1.690 -6.894 -6.325 1.00 0.00 C ATOM 0 H PHE B 24 -1.918 -9.413 -3.426 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.138 -8.732 -0.601 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.478 -6.307 -1.569 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.043 -7.129 -1.856 1.00 0.00 H new ATOM 0 HD1 PHE B 24 0.438 -8.300 -4.070 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.000 -5.818 -3.372 1.00 0.00 H new ATOM 0 HE1 PHE B 24 0.053 -8.148 -6.515 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.384 -5.663 -5.819 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.857 -6.826 -7.390 1.00 0.00 H new ATOM 679 N PHE B 25 -3.504 -7.518 -0.293 1.00 0.00 N ATOM 680 CA PHE B 25 -4.961 -7.322 -0.029 1.00 0.00 C ATOM 681 C PHE B 25 -5.291 -5.845 0.156 1.00 0.00 C ATOM 682 O PHE B 25 -6.438 -5.469 0.290 1.00 0.00 O ATOM 683 CB PHE B 25 -5.367 -8.114 1.223 1.00 0.00 C ATOM 684 CG PHE B 25 -6.676 -7.587 1.773 1.00 0.00 C ATOM 685 CD1 PHE B 25 -7.887 -7.928 1.157 1.00 0.00 C ATOM 686 CD2 PHE B 25 -6.673 -6.753 2.899 1.00 0.00 C ATOM 687 CE1 PHE B 25 -9.096 -7.435 1.668 1.00 0.00 C ATOM 688 CE2 PHE B 25 -7.880 -6.261 3.410 1.00 0.00 C ATOM 689 CZ PHE B 25 -9.092 -6.601 2.795 1.00 0.00 C ATOM 0 H PHE B 25 -2.873 -7.033 0.345 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.522 -7.687 -0.890 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.467 -9.171 0.977 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -4.588 -8.035 1.981 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.889 -8.570 0.289 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -5.739 -6.490 3.373 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.030 -7.698 1.194 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.877 -5.619 4.279 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.023 -6.221 3.189 1.00 0.00 H new ATOM 699 N TYR B 26 -4.305 -5.021 0.131 1.00 0.00 N ATOM 700 CA TYR B 26 -4.537 -3.551 0.284 1.00 0.00 C ATOM 701 C TYR B 26 -5.579 -3.296 1.400 1.00 0.00 C ATOM 702 O TYR B 26 -6.000 -4.204 2.089 1.00 0.00 O ATOM 703 CB TYR B 26 -5.044 -3.010 -1.060 1.00 0.00 C ATOM 704 CG TYR B 26 -5.048 -1.504 -1.047 1.00 0.00 C ATOM 705 CD1 TYR B 26 -3.980 -0.796 -0.474 1.00 0.00 C ATOM 706 CD2 TYR B 26 -6.137 -0.811 -1.586 1.00 0.00 C ATOM 707 CE1 TYR B 26 -4.008 0.602 -0.441 1.00 0.00 C ATOM 708 CE2 TYR B 26 -6.161 0.586 -1.557 1.00 0.00 C ATOM 709 CZ TYR B 26 -5.098 1.292 -0.984 1.00 0.00 C ATOM 710 OH TYR B 26 -5.134 2.665 -0.941 1.00 0.00 O ATOM 0 H TYR B 26 -3.329 -5.292 0.010 1.00 0.00 H new ATOM 0 HA TYR B 26 -3.613 -3.044 0.564 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.409 -3.372 -1.869 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.050 -3.382 -1.254 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.138 -1.330 -0.059 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.960 -1.356 -2.025 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.189 1.149 0.003 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.000 1.121 -1.977 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.064 2.965 -0.011 1.00 0.00 H new ATOM 720 N THR B 27 -5.991 -2.066 1.595 1.00 0.00 N ATOM 721 CA THR B 27 -6.996 -1.760 2.655 1.00 0.00 C ATOM 722 C THR B 27 -8.017 -0.769 2.107 1.00 0.00 C ATOM 723 O THR B 27 -8.702 -0.083 2.840 1.00 0.00 O ATOM 724 CB THR B 27 -6.297 -1.114 3.831 1.00 0.00 C ATOM 725 OG1 THR B 27 -5.099 -1.817 4.125 1.00 0.00 O ATOM 726 CG2 THR B 27 -7.218 -1.123 5.050 1.00 0.00 C ATOM 0 H THR B 27 -5.671 -1.258 1.061 1.00 0.00 H new ATOM 0 HA THR B 27 -7.489 -2.682 2.964 1.00 0.00 H new ATOM 0 HB THR B 27 -6.051 -0.083 3.578 1.00 0.00 H new ATOM 0 HG1 THR B 27 -4.341 -1.364 3.700 1.00 0.00 H new ATOM 0 HG21 THR B 27 -6.709 -0.657 5.894 1.00 0.00 H new ATOM 0 HG22 THR B 27 -8.128 -0.568 4.823 1.00 0.00 H new ATOM 0 HG23 THR B 27 -7.475 -2.151 5.304 1.00 0.00 H new ATOM 734 N LYS B 28 -8.080 -0.697 0.822 1.00 0.00 N ATOM 735 CA LYS B 28 -9.012 0.240 0.113 1.00 0.00 C ATOM 736 C LYS B 28 -10.241 0.564 0.972 1.00 0.00 C ATOM 737 O LYS B 28 -10.723 -0.276 1.706 1.00 0.00 O ATOM 738 CB LYS B 28 -9.482 -0.405 -1.192 1.00 0.00 C ATOM 739 CG LYS B 28 -10.255 -1.690 -0.881 1.00 0.00 C ATOM 740 CD LYS B 28 -10.795 -2.287 -2.183 1.00 0.00 C ATOM 741 CE LYS B 28 -12.296 -2.011 -2.288 1.00 0.00 C ATOM 742 NZ LYS B 28 -13.044 -3.294 -2.177 1.00 0.00 N ATOM 0 H LYS B 28 -7.508 -1.265 0.197 1.00 0.00 H new ATOM 0 HA LYS B 28 -8.472 1.166 -0.086 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -10.116 0.288 -1.744 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -8.625 -0.629 -1.828 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -9.604 -2.407 -0.382 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -11.077 -1.477 -0.198 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -10.274 -1.854 -3.037 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -10.609 -3.361 -2.207 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -12.607 -1.327 -1.499 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -12.522 -1.526 -3.238 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -14.065 -3.108 -2.248 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -12.754 -3.932 -2.945 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -12.836 -3.739 -1.260 1.00 0.00 H new