USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 348 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 12 SER OG : rot -85:sc= -3.54! USER MOD Set 1.2: A 15 GLN : amide:sc= -0.0779 K(o=-3.6,f=-5.1!) USER MOD Single : A 5 GLN : amide:sc= -0.32 K(o=-0.32,f=-3.4!) USER MOD Single : A 8 HIS : no HE2:sc= -0.194 K(o=-0.19,f=-2.1) USER MOD Single : A 9 SER OG : rot -137:sc= 0.089! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc=-0.000613 X(o=-0.00061,f=-0.024) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0229 USER MOD Single : A 21 ASN : amide:sc= -1.36! C(o=-1.4!,f=-4!) USER MOD Single : B 1 PHE N :NH3+ 172:sc= -0.66 (180deg=-0.783) USER MOD Single : B 3 ASN : amide:sc= -0.0177 K(o=-0.018,f=-0.7) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -2.45! C(o=-2.4!,f=-3.3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0.00563 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -5.479 0.668 -0.187 1.00 0.00 N ATOM 11 CA LEU A 2 -3.990 0.628 -0.134 1.00 0.00 C ATOM 12 C LEU A 2 -3.418 1.612 -1.157 1.00 0.00 C ATOM 13 O LEU A 2 -2.273 1.519 -1.551 1.00 0.00 O ATOM 14 CB LEU A 2 -3.505 -0.786 -0.456 1.00 0.00 C ATOM 15 CG LEU A 2 -4.086 -1.772 0.560 1.00 0.00 C ATOM 16 CD1 LEU A 2 -3.915 -1.214 1.975 1.00 0.00 C ATOM 17 CD2 LEU A 2 -5.574 -1.979 0.273 1.00 0.00 C ATOM 0 HA LEU A 2 -3.654 0.906 0.865 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.810 -1.065 -1.464 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.416 -0.822 -0.431 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.561 -2.724 0.481 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.330 -1.918 2.696 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.855 -1.065 2.182 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.438 -0.261 2.056 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.990 -2.681 0.996 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.096 -1.025 0.352 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.698 -2.378 -0.734 1.00 0.00 H new ATOM 29 N LEU A 3 -4.210 2.555 -1.586 1.00 0.00 N ATOM 30 CA LEU A 3 -3.719 3.549 -2.580 1.00 0.00 C ATOM 31 C LEU A 3 -3.492 4.877 -1.866 1.00 0.00 C ATOM 32 O LEU A 3 -2.620 5.646 -2.212 1.00 0.00 O ATOM 33 CB LEU A 3 -4.760 3.750 -3.690 1.00 0.00 C ATOM 34 CG LEU A 3 -5.622 2.494 -3.854 1.00 0.00 C ATOM 35 CD1 LEU A 3 -7.001 2.889 -4.387 1.00 0.00 C ATOM 36 CD2 LEU A 3 -4.951 1.541 -4.844 1.00 0.00 C ATOM 0 H LEU A 3 -5.178 2.680 -1.290 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.792 3.188 -3.025 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.394 4.604 -3.451 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.258 3.978 -4.630 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.731 2.000 -2.889 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.615 1.996 -4.504 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.481 3.570 -3.684 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.890 3.382 -5.353 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.564 0.647 -4.961 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.843 2.036 -5.809 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.967 1.260 -4.468 1.00 0.00 H new ATOM 48 N GLU A 4 -4.278 5.145 -0.871 1.00 0.00 N ATOM 49 CA GLU A 4 -4.123 6.421 -0.119 1.00 0.00 C ATOM 50 C GLU A 4 -2.774 6.425 0.604 1.00 0.00 C ATOM 51 O GLU A 4 -2.261 7.463 0.975 1.00 0.00 O ATOM 52 CB GLU A 4 -5.253 6.546 0.907 1.00 0.00 C ATOM 53 CG GLU A 4 -6.032 7.839 0.656 1.00 0.00 C ATOM 54 CD GLU A 4 -6.889 8.163 1.881 1.00 0.00 C ATOM 55 OE1 GLU A 4 -7.850 7.449 2.113 1.00 0.00 O ATOM 56 OE2 GLU A 4 -6.569 9.120 2.566 1.00 0.00 O ATOM 0 H GLU A 4 -5.026 4.535 -0.541 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.166 7.261 -0.812 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.920 5.687 0.835 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.843 6.547 1.917 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.342 8.659 0.454 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.664 7.730 -0.225 1.00 0.00 H new ATOM 63 N GLN A 5 -2.194 5.272 0.813 1.00 0.00 N ATOM 64 CA GLN A 5 -0.881 5.215 1.517 1.00 0.00 C ATOM 65 C GLN A 5 0.237 4.923 0.514 1.00 0.00 C ATOM 66 O GLN A 5 1.382 5.268 0.729 1.00 0.00 O ATOM 67 CB GLN A 5 -0.919 4.110 2.574 1.00 0.00 C ATOM 68 CG GLN A 5 -0.150 4.566 3.815 1.00 0.00 C ATOM 69 CD GLN A 5 -1.029 5.505 4.642 1.00 0.00 C ATOM 70 OE1 GLN A 5 -1.878 6.190 4.108 1.00 0.00 O ATOM 71 NE2 GLN A 5 -0.861 5.567 5.935 1.00 0.00 N ATOM 0 H GLN A 5 -2.573 4.369 0.527 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.689 6.175 1.996 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.951 3.879 2.837 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.479 3.196 2.176 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.142 3.703 4.413 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.768 5.075 3.521 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.148 4.992 6.385 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.442 6.190 6.496 1.00 0.00 H new ATOM 80 N CYS A 6 -0.084 4.288 -0.575 1.00 0.00 N ATOM 81 CA CYS A 6 0.963 3.970 -1.589 1.00 0.00 C ATOM 82 C CYS A 6 0.821 4.913 -2.787 1.00 0.00 C ATOM 83 O CYS A 6 1.774 5.187 -3.488 1.00 0.00 O ATOM 84 CB CYS A 6 0.801 2.521 -2.051 1.00 0.00 C ATOM 85 SG CYS A 6 0.764 1.430 -0.607 1.00 0.00 S ATOM 0 H CYS A 6 -1.026 3.974 -0.810 1.00 0.00 H new ATOM 0 HA CYS A 6 1.950 4.100 -1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.118 2.412 -2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.624 2.243 -2.709 1.00 0.00 H new ATOM 90 N CYS A 7 -0.360 5.418 -3.021 1.00 0.00 N ATOM 91 CA CYS A 7 -0.558 6.350 -4.166 1.00 0.00 C ATOM 92 C CYS A 7 -0.406 7.789 -3.671 1.00 0.00 C ATOM 93 O CYS A 7 0.222 8.612 -4.305 1.00 0.00 O ATOM 94 CB CYS A 7 -1.959 6.157 -4.754 1.00 0.00 C ATOM 95 SG CYS A 7 -2.062 6.994 -6.357 1.00 0.00 S ATOM 0 H CYS A 7 -1.195 5.225 -2.469 1.00 0.00 H new ATOM 0 HA CYS A 7 0.185 6.144 -4.937 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.172 5.095 -4.872 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.709 6.559 -4.073 1.00 0.00 H new ATOM 100 N HIS A 8 -0.973 8.094 -2.535 1.00 0.00 N ATOM 101 CA HIS A 8 -0.855 9.476 -1.993 1.00 0.00 C ATOM 102 C HIS A 8 0.487 9.616 -1.271 1.00 0.00 C ATOM 103 O HIS A 8 0.981 10.705 -1.060 1.00 0.00 O ATOM 104 CB HIS A 8 -1.995 9.743 -1.007 1.00 0.00 C ATOM 105 CG HIS A 8 -2.274 11.219 -0.953 1.00 0.00 C ATOM 106 ND1 HIS A 8 -1.366 12.141 -1.428 1.00 0.00 N ATOM 107 CD2 HIS A 8 -3.353 11.915 -0.479 1.00 0.00 C ATOM 108 CE1 HIS A 8 -1.909 13.352 -1.236 1.00 0.00 C ATOM 109 NE2 HIS A 8 -3.125 13.263 -0.657 1.00 0.00 N ATOM 0 H HIS A 8 -1.512 7.446 -1.960 1.00 0.00 H new ATOM 0 HA HIS A 8 -0.913 10.195 -2.810 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.891 9.204 -1.315 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -1.727 9.376 -0.016 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -0.457 11.941 -1.845 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.238 11.480 -0.038 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.433 14.282 -1.510 1.00 0.00 H new ATOM 117 N SER A 9 1.080 8.515 -0.897 1.00 0.00 N ATOM 118 CA SER A 9 2.391 8.575 -0.193 1.00 0.00 C ATOM 119 C SER A 9 3.305 7.477 -0.743 1.00 0.00 C ATOM 120 O SER A 9 3.267 7.158 -1.915 1.00 0.00 O ATOM 121 CB SER A 9 2.176 8.365 1.307 1.00 0.00 C ATOM 122 OG SER A 9 3.439 8.318 1.958 1.00 0.00 O ATOM 0 H SER A 9 0.712 7.576 -1.049 1.00 0.00 H new ATOM 0 HA SER A 9 2.852 9.549 -0.355 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.572 9.175 1.717 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.629 7.439 1.482 1.00 0.00 H new ATOM 0 HG SER A 9 3.440 7.594 2.618 1.00 0.00 H new ATOM 128 N ILE A 10 4.127 6.895 0.087 1.00 0.00 N ATOM 129 CA ILE A 10 5.037 5.822 -0.401 1.00 0.00 C ATOM 130 C ILE A 10 4.593 4.474 0.172 1.00 0.00 C ATOM 131 O ILE A 10 4.350 4.342 1.355 1.00 0.00 O ATOM 132 CB ILE A 10 6.470 6.122 0.048 1.00 0.00 C ATOM 133 CG1 ILE A 10 7.033 7.288 -0.771 1.00 0.00 C ATOM 134 CG2 ILE A 10 7.342 4.885 -0.174 1.00 0.00 C ATOM 135 CD1 ILE A 10 6.114 8.504 -0.637 1.00 0.00 C ATOM 0 H ILE A 10 4.207 7.116 1.080 1.00 0.00 H new ATOM 0 HA ILE A 10 4.999 5.783 -1.490 1.00 0.00 H new ATOM 0 HB ILE A 10 6.468 6.387 1.105 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.036 7.538 -0.424 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.121 7.000 -1.819 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.362 5.097 0.145 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.946 4.052 0.407 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.340 4.623 -1.232 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.518 9.331 -1.221 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.120 8.251 -1.005 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.049 8.797 0.411 1.00 0.00 H new ATOM 147 N CYS A 11 4.487 3.472 -0.657 1.00 0.00 N ATOM 148 CA CYS A 11 4.063 2.133 -0.160 1.00 0.00 C ATOM 149 C CYS A 11 5.213 1.499 0.624 1.00 0.00 C ATOM 150 O CYS A 11 6.342 1.469 0.174 1.00 0.00 O ATOM 151 CB CYS A 11 3.697 1.241 -1.349 1.00 0.00 C ATOM 152 SG CYS A 11 2.313 0.164 -0.895 1.00 0.00 S ATOM 0 H CYS A 11 4.676 3.523 -1.658 1.00 0.00 H new ATOM 0 HA CYS A 11 3.195 2.240 0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.427 1.855 -2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.557 0.640 -1.645 1.00 0.00 H new ATOM 157 N SER A 12 4.939 0.993 1.796 1.00 0.00 N ATOM 158 CA SER A 12 6.019 0.366 2.608 1.00 0.00 C ATOM 159 C SER A 12 6.141 -1.115 2.247 1.00 0.00 C ATOM 160 O SER A 12 5.197 -1.870 2.352 1.00 0.00 O ATOM 161 CB SER A 12 5.684 0.503 4.093 1.00 0.00 C ATOM 162 OG SER A 12 4.272 0.554 4.253 1.00 0.00 O ATOM 0 H SER A 12 4.014 0.987 2.226 1.00 0.00 H new ATOM 0 HA SER A 12 6.964 0.867 2.400 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.094 -0.340 4.649 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.140 1.406 4.499 1.00 0.00 H new ATOM 0 HG SER A 12 3.962 1.476 4.133 1.00 0.00 H new ATOM 168 N LEU A 13 7.302 -1.538 1.825 1.00 0.00 N ATOM 169 CA LEU A 13 7.490 -2.970 1.459 1.00 0.00 C ATOM 170 C LEU A 13 6.824 -3.858 2.517 1.00 0.00 C ATOM 171 O LEU A 13 6.107 -4.786 2.199 1.00 0.00 O ATOM 172 CB LEU A 13 8.998 -3.269 1.377 1.00 0.00 C ATOM 173 CG LEU A 13 9.284 -4.739 1.715 1.00 0.00 C ATOM 174 CD1 LEU A 13 8.593 -5.648 0.697 1.00 0.00 C ATOM 175 CD2 LEU A 13 10.793 -4.984 1.674 1.00 0.00 C ATOM 0 H LEU A 13 8.130 -0.952 1.718 1.00 0.00 H new ATOM 0 HA LEU A 13 7.031 -3.176 0.492 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.363 -3.044 0.375 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.539 -2.621 2.066 1.00 0.00 H new ATOM 0 HG LEU A 13 8.903 -4.961 2.712 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.799 -6.690 0.941 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.517 -5.474 0.725 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.970 -5.428 -0.302 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.999 -6.027 1.914 1.00 0.00 H new ATOM 0 HD22 LEU A 13 11.171 -4.759 0.677 1.00 0.00 H new ATOM 0 HD23 LEU A 13 11.286 -4.340 2.402 1.00 0.00 H new ATOM 187 N TYR A 14 7.059 -3.584 3.770 1.00 0.00 N ATOM 188 CA TYR A 14 6.445 -4.416 4.840 1.00 0.00 C ATOM 189 C TYR A 14 4.925 -4.290 4.779 1.00 0.00 C ATOM 190 O TYR A 14 4.207 -5.269 4.748 1.00 0.00 O ATOM 191 CB TYR A 14 6.942 -3.936 6.205 1.00 0.00 C ATOM 192 CG TYR A 14 6.314 -4.766 7.302 1.00 0.00 C ATOM 193 CD1 TYR A 14 5.843 -6.059 7.028 1.00 0.00 C ATOM 194 CD2 TYR A 14 6.202 -4.240 8.595 1.00 0.00 C ATOM 195 CE1 TYR A 14 5.261 -6.822 8.049 1.00 0.00 C ATOM 196 CE2 TYR A 14 5.621 -5.005 9.615 1.00 0.00 C ATOM 197 CZ TYR A 14 5.151 -6.296 9.342 1.00 0.00 C ATOM 198 OH TYR A 14 4.578 -7.048 10.348 1.00 0.00 O ATOM 0 H TYR A 14 7.650 -2.820 4.098 1.00 0.00 H new ATOM 0 HA TYR A 14 6.727 -5.459 4.695 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.028 -4.014 6.254 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.691 -2.884 6.344 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.929 -6.466 6.031 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.564 -3.244 8.806 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.897 -7.817 7.838 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.536 -4.599 10.612 1.00 0.00 H new ATOM 0 HH TYR A 14 4.581 -6.534 11.183 1.00 0.00 H new ATOM 208 N GLN A 15 4.438 -3.089 4.760 1.00 0.00 N ATOM 209 CA GLN A 15 2.964 -2.877 4.704 1.00 0.00 C ATOM 210 C GLN A 15 2.441 -3.258 3.317 1.00 0.00 C ATOM 211 O GLN A 15 1.257 -3.442 3.120 1.00 0.00 O ATOM 212 CB GLN A 15 2.653 -1.403 4.978 1.00 0.00 C ATOM 213 CG GLN A 15 1.398 -1.298 5.844 1.00 0.00 C ATOM 214 CD GLN A 15 1.318 0.102 6.457 1.00 0.00 C ATOM 215 OE1 GLN A 15 2.272 0.853 6.414 1.00 0.00 O ATOM 216 NE2 GLN A 15 0.209 0.487 7.028 1.00 0.00 N ATOM 0 H GLN A 15 4.997 -2.236 4.781 1.00 0.00 H new ATOM 0 HA GLN A 15 2.480 -3.500 5.456 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.496 -0.930 5.482 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.505 -0.871 4.038 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.510 -1.495 5.243 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.423 -2.051 6.632 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.592 -0.144 7.064 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.143 1.419 7.438 1.00 0.00 H new ATOM 225 N LEU A 16 3.312 -3.390 2.355 1.00 0.00 N ATOM 226 CA LEU A 16 2.858 -3.762 0.991 1.00 0.00 C ATOM 227 C LEU A 16 2.555 -5.254 0.976 1.00 0.00 C ATOM 228 O LEU A 16 1.609 -5.703 0.360 1.00 0.00 O ATOM 229 CB LEU A 16 3.967 -3.432 -0.020 1.00 0.00 C ATOM 230 CG LEU A 16 3.722 -4.149 -1.357 1.00 0.00 C ATOM 231 CD1 LEU A 16 4.182 -5.604 -1.254 1.00 0.00 C ATOM 232 CD2 LEU A 16 2.233 -4.108 -1.713 1.00 0.00 C ATOM 0 H LEU A 16 4.318 -3.256 2.457 1.00 0.00 H new ATOM 0 HA LEU A 16 1.961 -3.205 0.720 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.008 -2.355 -0.183 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.934 -3.730 0.385 1.00 0.00 H new ATOM 0 HG LEU A 16 4.289 -3.642 -2.138 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.007 -6.109 -2.204 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.246 -5.633 -1.018 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.622 -6.108 -0.466 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.072 -4.619 -2.662 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.658 -4.605 -0.931 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.908 -3.071 -1.799 1.00 0.00 H new ATOM 244 N GLU A 17 3.344 -6.029 1.664 1.00 0.00 N ATOM 245 CA GLU A 17 3.089 -7.489 1.695 1.00 0.00 C ATOM 246 C GLU A 17 1.903 -7.767 2.619 1.00 0.00 C ATOM 247 O GLU A 17 1.367 -8.857 2.650 1.00 0.00 O ATOM 248 CB GLU A 17 4.328 -8.220 2.214 1.00 0.00 C ATOM 249 CG GLU A 17 4.036 -9.719 2.305 1.00 0.00 C ATOM 250 CD GLU A 17 3.683 -10.087 3.748 1.00 0.00 C ATOM 251 OE1 GLU A 17 3.163 -9.231 4.446 1.00 0.00 O ATOM 252 OE2 GLU A 17 3.939 -11.216 4.131 1.00 0.00 O ATOM 0 H GLU A 17 4.150 -5.714 2.203 1.00 0.00 H new ATOM 0 HA GLU A 17 2.864 -7.843 0.689 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.173 -8.043 1.548 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.608 -7.833 3.194 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.212 -9.980 1.641 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.904 -10.290 1.976 1.00 0.00 H new ATOM 259 N ASN A 18 1.489 -6.785 3.377 1.00 0.00 N ATOM 260 CA ASN A 18 0.341 -6.992 4.304 1.00 0.00 C ATOM 261 C ASN A 18 -0.970 -6.965 3.514 1.00 0.00 C ATOM 262 O ASN A 18 -2.014 -7.325 4.019 1.00 0.00 O ATOM 263 CB ASN A 18 0.328 -5.878 5.352 1.00 0.00 C ATOM 264 CG ASN A 18 -0.418 -6.359 6.599 1.00 0.00 C ATOM 265 OD1 ASN A 18 -1.631 -6.392 6.620 1.00 0.00 O ATOM 266 ND2 ASN A 18 0.264 -6.736 7.645 1.00 0.00 N ATOM 0 H ASN A 18 1.897 -5.850 3.393 1.00 0.00 H new ATOM 0 HA ASN A 18 0.444 -7.958 4.798 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.349 -5.597 5.612 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.155 -4.989 4.947 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.222 -7.059 8.482 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.283 -6.708 7.626 1.00 0.00 H new ATOM 273 N TYR A 19 -0.927 -6.541 2.281 1.00 0.00 N ATOM 274 CA TYR A 19 -2.175 -6.494 1.468 1.00 0.00 C ATOM 275 C TYR A 19 -2.357 -7.821 0.729 1.00 0.00 C ATOM 276 O TYR A 19 -3.295 -7.998 -0.023 1.00 0.00 O ATOM 277 CB TYR A 19 -2.081 -5.351 0.456 1.00 0.00 C ATOM 278 CG TYR A 19 -1.659 -4.086 1.163 1.00 0.00 C ATOM 279 CD1 TYR A 19 -2.072 -3.847 2.480 1.00 0.00 C ATOM 280 CD2 TYR A 19 -0.853 -3.150 0.502 1.00 0.00 C ATOM 281 CE1 TYR A 19 -1.679 -2.674 3.137 1.00 0.00 C ATOM 282 CE2 TYR A 19 -0.459 -1.976 1.157 1.00 0.00 C ATOM 283 CZ TYR A 19 -0.871 -1.738 2.476 1.00 0.00 C ATOM 284 OH TYR A 19 -0.483 -0.583 3.122 1.00 0.00 O ATOM 0 H TYR A 19 -0.083 -6.226 1.802 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.029 -6.328 2.124 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.363 -5.601 -0.325 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.044 -5.203 -0.032 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.694 -4.568 2.989 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.535 -3.334 -0.514 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.998 -2.491 4.152 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.162 -1.255 0.646 1.00 0.00 H new ATOM 0 HH TYR A 19 0.075 -0.044 2.522 1.00 0.00 H new ATOM 294 N CYS A 20 -1.470 -8.759 0.934 1.00 0.00 N ATOM 295 CA CYS A 20 -1.606 -10.070 0.238 1.00 0.00 C ATOM 296 C CYS A 20 -2.098 -11.130 1.229 1.00 0.00 C ATOM 297 O CYS A 20 -1.567 -11.276 2.312 1.00 0.00 O ATOM 298 CB CYS A 20 -0.250 -10.487 -0.347 1.00 0.00 C ATOM 299 SG CYS A 20 0.845 -11.075 0.972 1.00 0.00 S ATOM 0 H CYS A 20 -0.662 -8.674 1.550 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.329 -9.977 -0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.392 -11.272 -1.089 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.208 -9.642 -0.861 1.00 0.00 H new ATOM 304 N ASN A 21 -3.109 -11.871 0.866 1.00 0.00 N ATOM 305 CA ASN A 21 -3.633 -12.919 1.787 1.00 0.00 C ATOM 306 C ASN A 21 -2.714 -14.142 1.742 1.00 0.00 C ATOM 307 O ASN A 21 -1.521 -13.969 1.929 1.00 0.00 O ATOM 308 CB ASN A 21 -5.043 -13.324 1.353 1.00 0.00 C ATOM 309 CG ASN A 21 -5.591 -14.373 2.322 1.00 0.00 C ATOM 310 OD1 ASN A 21 -5.002 -14.629 3.354 1.00 0.00 O ATOM 311 ND2 ASN A 21 -6.701 -14.994 2.033 1.00 0.00 N ATOM 312 OXT ASN A 21 -3.219 -15.230 1.521 1.00 0.00 O ATOM 0 H ASN A 21 -3.595 -11.796 -0.028 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.666 -12.525 2.803 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.696 -12.451 1.338 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.023 -13.725 0.339 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.075 -15.695 2.673 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.195 -14.779 1.167 1.00 0.00 H new ATOM 320 N PHE B 1 9.185 -0.835 -0.618 1.00 0.00 N ATOM 321 CA PHE B 1 10.311 -1.502 -1.331 1.00 0.00 C ATOM 322 C PHE B 1 11.458 -0.511 -1.511 1.00 0.00 C ATOM 323 O PHE B 1 12.437 -0.536 -0.791 1.00 0.00 O ATOM 324 CB PHE B 1 9.833 -1.987 -2.703 1.00 0.00 C ATOM 325 CG PHE B 1 10.100 -3.468 -2.834 1.00 0.00 C ATOM 326 CD1 PHE B 1 9.252 -4.387 -2.205 1.00 0.00 C ATOM 327 CD2 PHE B 1 11.193 -3.920 -3.582 1.00 0.00 C ATOM 328 CE1 PHE B 1 9.499 -5.762 -2.322 1.00 0.00 C ATOM 329 CE2 PHE B 1 11.440 -5.295 -3.700 1.00 0.00 C ATOM 330 CZ PHE B 1 10.593 -6.216 -3.070 1.00 0.00 C ATOM 0 H1 PHE B 1 8.356 -1.463 -0.614 1.00 0.00 H new ATOM 0 H2 PHE B 1 9.468 -0.629 0.361 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.945 0.053 -1.103 1.00 0.00 H new ATOM 0 HA PHE B 1 10.657 -2.354 -0.746 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.768 -1.787 -2.821 1.00 0.00 H new ATOM 0 HB3 PHE B 1 10.349 -1.442 -3.493 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.408 -4.037 -1.630 1.00 0.00 H new ATOM 0 HD2 PHE B 1 11.846 -3.210 -4.068 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.846 -6.471 -1.835 1.00 0.00 H new ATOM 0 HE2 PHE B 1 12.284 -5.644 -4.277 1.00 0.00 H new ATOM 0 HZ PHE B 1 10.783 -7.275 -3.161 1.00 0.00 H new ATOM 342 N VAL B 2 11.343 0.359 -2.468 1.00 0.00 N ATOM 343 CA VAL B 2 12.425 1.357 -2.706 1.00 0.00 C ATOM 344 C VAL B 2 11.808 2.715 -3.051 1.00 0.00 C ATOM 345 O VAL B 2 11.926 3.199 -4.159 1.00 0.00 O ATOM 346 CB VAL B 2 13.300 0.892 -3.869 1.00 0.00 C ATOM 347 CG1 VAL B 2 14.079 -0.358 -3.456 1.00 0.00 C ATOM 348 CG2 VAL B 2 12.413 0.566 -5.073 1.00 0.00 C ATOM 0 H VAL B 2 10.545 0.426 -3.100 1.00 0.00 H new ATOM 0 HA VAL B 2 13.031 1.451 -1.805 1.00 0.00 H new ATOM 0 HB VAL B 2 14.001 1.683 -4.136 1.00 0.00 H new ATOM 0 HG11 VAL B 2 14.703 -0.689 -4.286 1.00 0.00 H new ATOM 0 HG12 VAL B 2 14.710 -0.127 -2.598 1.00 0.00 H new ATOM 0 HG13 VAL B 2 13.380 -1.151 -3.189 1.00 0.00 H new ATOM 0 HG21 VAL B 2 13.035 0.234 -5.904 1.00 0.00 H new ATOM 0 HG22 VAL B 2 11.713 -0.225 -4.805 1.00 0.00 H new ATOM 0 HG23 VAL B 2 11.858 1.457 -5.368 1.00 0.00 H new ATOM 358 N ASN B 3 11.157 3.337 -2.108 1.00 0.00 N ATOM 359 CA ASN B 3 10.538 4.665 -2.381 1.00 0.00 C ATOM 360 C ASN B 3 9.813 4.629 -3.728 1.00 0.00 C ATOM 361 O ASN B 3 10.390 4.906 -4.760 1.00 0.00 O ATOM 362 CB ASN B 3 11.632 5.735 -2.423 1.00 0.00 C ATOM 363 CG ASN B 3 12.162 5.981 -1.010 1.00 0.00 C ATOM 364 OD1 ASN B 3 11.400 6.057 -0.067 1.00 0.00 O ATOM 365 ND2 ASN B 3 13.446 6.112 -0.821 1.00 0.00 N ATOM 0 H ASN B 3 11.027 2.984 -1.160 1.00 0.00 H new ATOM 0 HA ASN B 3 9.824 4.900 -1.592 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.444 5.414 -3.076 1.00 0.00 H new ATOM 0 HB3 ASN B 3 11.234 6.660 -2.839 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.809 6.278 0.118 1.00 0.00 H new ATOM 0 HD22 ASN B 3 14.087 6.048 -1.612 1.00 0.00 H new ATOM 372 N GLN B 4 8.550 4.297 -3.727 1.00 0.00 N ATOM 373 CA GLN B 4 7.794 4.252 -5.012 1.00 0.00 C ATOM 374 C GLN B 4 6.296 4.391 -4.734 1.00 0.00 C ATOM 375 O GLN B 4 5.717 3.618 -3.996 1.00 0.00 O ATOM 376 CB GLN B 4 8.060 2.920 -5.717 1.00 0.00 C ATOM 377 CG GLN B 4 8.023 3.131 -7.232 1.00 0.00 C ATOM 378 CD GLN B 4 8.496 1.859 -7.939 1.00 0.00 C ATOM 379 OE1 GLN B 4 9.680 1.623 -8.062 1.00 0.00 O ATOM 380 NE2 GLN B 4 7.612 1.023 -8.412 1.00 0.00 N ATOM 0 H GLN B 4 8.011 4.056 -2.896 1.00 0.00 H new ATOM 0 HA GLN B 4 8.121 5.073 -5.650 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.031 2.525 -5.417 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.312 2.184 -5.423 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.011 3.381 -7.550 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.660 3.971 -7.508 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.617 1.221 -8.309 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.917 0.172 -8.885 1.00 0.00 H new ATOM 389 N HIS B 5 5.664 5.372 -5.319 1.00 0.00 N ATOM 390 CA HIS B 5 4.204 5.562 -5.090 1.00 0.00 C ATOM 391 C HIS B 5 3.414 4.602 -5.984 1.00 0.00 C ATOM 392 O HIS B 5 3.378 4.750 -7.189 1.00 0.00 O ATOM 393 CB HIS B 5 3.815 7.004 -5.428 1.00 0.00 C ATOM 394 CG HIS B 5 4.919 7.935 -5.010 1.00 0.00 C ATOM 395 ND1 HIS B 5 4.955 8.484 -3.746 1.00 0.00 N ATOM 396 CD2 HIS B 5 6.006 8.406 -5.694 1.00 0.00 C ATOM 397 CE1 HIS B 5 6.047 9.262 -3.697 1.00 0.00 C ATOM 398 NE2 HIS B 5 6.722 9.244 -4.865 1.00 0.00 N ATOM 0 H HIS B 5 6.096 6.050 -5.946 1.00 0.00 H new ATOM 0 HA HIS B 5 3.975 5.358 -4.044 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.630 7.100 -6.498 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.889 7.270 -4.919 1.00 0.00 H new ATOM 0 HD1 HIS B 5 4.283 8.329 -2.995 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.261 8.162 -6.715 1.00 0.00 H new ATOM 0 HE1 HIS B 5 6.348 9.832 -2.830 1.00 0.00 H new ATOM 406 N LEU B 6 2.780 3.622 -5.402 1.00 0.00 N ATOM 407 CA LEU B 6 1.991 2.656 -6.211 1.00 0.00 C ATOM 408 C LEU B 6 0.601 3.239 -6.480 1.00 0.00 C ATOM 409 O LEU B 6 0.179 4.180 -5.837 1.00 0.00 O ATOM 410 CB LEU B 6 1.849 1.353 -5.424 1.00 0.00 C ATOM 411 CG LEU B 6 2.982 0.383 -5.781 1.00 0.00 C ATOM 412 CD1 LEU B 6 4.294 1.149 -5.976 1.00 0.00 C ATOM 413 CD2 LEU B 6 3.152 -0.622 -4.640 1.00 0.00 C ATOM 0 H LEU B 6 2.775 3.449 -4.397 1.00 0.00 H new ATOM 0 HA LEU B 6 2.495 2.465 -7.158 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.866 1.564 -4.355 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.886 0.892 -5.643 1.00 0.00 H new ATOM 0 HG LEU B 6 2.733 -0.135 -6.707 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.090 0.449 -6.229 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.177 1.872 -6.783 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.550 1.672 -5.055 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.956 -1.317 -4.884 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.398 -0.091 -3.721 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.223 -1.176 -4.501 1.00 0.00 H new ATOM 425 N CYS B 7 -0.115 2.690 -7.420 1.00 0.00 N ATOM 426 CA CYS B 7 -1.472 3.218 -7.718 1.00 0.00 C ATOM 427 C CYS B 7 -2.109 2.392 -8.836 1.00 0.00 C ATOM 428 O CYS B 7 -1.674 2.425 -9.970 1.00 0.00 O ATOM 429 CB CYS B 7 -1.359 4.675 -8.162 1.00 0.00 C ATOM 430 SG CYS B 7 -2.815 5.593 -7.603 1.00 0.00 S ATOM 0 H CYS B 7 0.181 1.900 -7.993 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.093 3.154 -6.824 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.454 5.122 -7.750 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.276 4.730 -9.247 1.00 0.00 H new ATOM 435 N GLY B 8 -3.138 1.652 -8.528 1.00 0.00 N ATOM 436 CA GLY B 8 -3.801 0.825 -9.575 1.00 0.00 C ATOM 437 C GLY B 8 -3.202 -0.584 -9.569 1.00 0.00 C ATOM 438 O GLY B 8 -2.833 -1.106 -8.537 1.00 0.00 O ATOM 0 H GLY B 8 -3.548 1.584 -7.597 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.874 0.776 -9.389 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.668 1.284 -10.555 1.00 0.00 H new ATOM 442 N SER B 9 -3.104 -1.203 -10.713 1.00 0.00 N ATOM 443 CA SER B 9 -2.529 -2.577 -10.768 1.00 0.00 C ATOM 444 C SER B 9 -1.123 -2.565 -10.167 1.00 0.00 C ATOM 445 O SER B 9 -0.585 -3.590 -9.797 1.00 0.00 O ATOM 446 CB SER B 9 -2.458 -3.043 -12.222 1.00 0.00 C ATOM 447 OG SER B 9 -1.413 -2.345 -12.887 1.00 0.00 O ATOM 0 H SER B 9 -3.397 -0.818 -11.611 1.00 0.00 H new ATOM 0 HA SER B 9 -3.162 -3.258 -10.199 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.278 -4.117 -12.264 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.409 -2.860 -12.722 1.00 0.00 H new ATOM 0 HG SER B 9 -1.363 -2.642 -13.820 1.00 0.00 H new ATOM 453 N ASP B 10 -0.528 -1.410 -10.058 1.00 0.00 N ATOM 454 CA ASP B 10 0.837 -1.325 -9.477 1.00 0.00 C ATOM 455 C ASP B 10 0.824 -1.950 -8.087 1.00 0.00 C ATOM 456 O ASP B 10 1.840 -2.363 -7.564 1.00 0.00 O ATOM 457 CB ASP B 10 1.252 0.143 -9.377 1.00 0.00 C ATOM 458 CG ASP B 10 2.176 0.496 -10.544 1.00 0.00 C ATOM 459 OD1 ASP B 10 3.335 0.118 -10.491 1.00 0.00 O ATOM 460 OD2 ASP B 10 1.709 1.137 -11.471 1.00 0.00 O ATOM 0 H ASP B 10 -0.931 -0.519 -10.348 1.00 0.00 H new ATOM 0 HA ASP B 10 1.546 -1.858 -10.111 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.370 0.783 -9.392 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.760 0.324 -8.430 1.00 0.00 H new ATOM 465 N LEU B 11 -0.329 -2.029 -7.486 1.00 0.00 N ATOM 466 CA LEU B 11 -0.425 -2.630 -6.133 1.00 0.00 C ATOM 467 C LEU B 11 -0.329 -4.149 -6.250 1.00 0.00 C ATOM 468 O LEU B 11 0.493 -4.779 -5.614 1.00 0.00 O ATOM 469 CB LEU B 11 -1.774 -2.264 -5.511 1.00 0.00 C ATOM 470 CG LEU B 11 -1.624 -1.086 -4.542 1.00 0.00 C ATOM 471 CD1 LEU B 11 -2.905 -0.950 -3.716 1.00 0.00 C ATOM 472 CD2 LEU B 11 -0.448 -1.329 -3.596 1.00 0.00 C ATOM 0 H LEU B 11 -1.212 -1.701 -7.878 1.00 0.00 H new ATOM 0 HA LEU B 11 0.385 -2.253 -5.508 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.484 -2.006 -6.297 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.182 -3.126 -4.983 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.444 -0.175 -5.114 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.805 -0.114 -3.024 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.750 -0.772 -4.381 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.074 -1.868 -3.153 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.351 -0.486 -2.912 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.623 -2.241 -3.025 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.469 -1.434 -4.175 1.00 0.00 H new ATOM 484 N VAL B 12 -1.162 -4.746 -7.059 1.00 0.00 N ATOM 485 CA VAL B 12 -1.108 -6.224 -7.208 1.00 0.00 C ATOM 486 C VAL B 12 0.248 -6.613 -7.779 1.00 0.00 C ATOM 487 O VAL B 12 0.634 -7.759 -7.745 1.00 0.00 O ATOM 488 CB VAL B 12 -2.224 -6.702 -8.140 1.00 0.00 C ATOM 489 CG1 VAL B 12 -3.511 -5.957 -7.802 1.00 0.00 C ATOM 490 CG2 VAL B 12 -1.844 -6.428 -9.597 1.00 0.00 C ATOM 0 H VAL B 12 -1.873 -4.275 -7.619 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.246 -6.694 -6.234 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.370 -7.774 -8.007 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.310 -6.293 -8.463 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.787 -6.159 -6.767 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.357 -4.886 -7.934 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.644 -6.772 -10.253 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.693 -5.358 -9.739 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.923 -6.959 -9.839 1.00 0.00 H new ATOM 500 N GLU B 13 0.985 -5.662 -8.286 1.00 0.00 N ATOM 501 CA GLU B 13 2.328 -5.981 -8.833 1.00 0.00 C ATOM 502 C GLU B 13 3.261 -6.182 -7.648 1.00 0.00 C ATOM 503 O GLU B 13 3.926 -7.195 -7.521 1.00 0.00 O ATOM 504 CB GLU B 13 2.824 -4.820 -9.698 1.00 0.00 C ATOM 505 CG GLU B 13 3.978 -5.298 -10.582 1.00 0.00 C ATOM 506 CD GLU B 13 5.260 -4.566 -10.184 1.00 0.00 C ATOM 507 OE1 GLU B 13 5.511 -4.456 -8.995 1.00 0.00 O ATOM 508 OE2 GLU B 13 5.970 -4.128 -11.075 1.00 0.00 O ATOM 0 H GLU B 13 0.713 -4.681 -8.344 1.00 0.00 H new ATOM 0 HA GLU B 13 2.293 -6.877 -9.453 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.011 -4.441 -10.317 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.154 -3.996 -9.065 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.112 -6.374 -10.473 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.749 -5.110 -11.631 1.00 0.00 H new ATOM 515 N ALA B 14 3.277 -5.234 -6.753 1.00 0.00 N ATOM 516 CA ALA B 14 4.126 -5.374 -5.548 1.00 0.00 C ATOM 517 C ALA B 14 3.669 -6.627 -4.806 1.00 0.00 C ATOM 518 O ALA B 14 4.446 -7.318 -4.177 1.00 0.00 O ATOM 519 CB ALA B 14 3.937 -4.147 -4.656 1.00 0.00 C ATOM 0 H ALA B 14 2.737 -4.370 -6.808 1.00 0.00 H new ATOM 0 HA ALA B 14 5.179 -5.455 -5.818 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.560 -4.244 -3.767 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.225 -3.250 -5.205 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.891 -4.070 -4.360 1.00 0.00 H new ATOM 525 N LEU B 15 2.402 -6.931 -4.903 1.00 0.00 N ATOM 526 CA LEU B 15 1.871 -8.145 -4.234 1.00 0.00 C ATOM 527 C LEU B 15 2.193 -9.356 -5.105 1.00 0.00 C ATOM 528 O LEU B 15 2.634 -10.386 -4.633 1.00 0.00 O ATOM 529 CB LEU B 15 0.354 -8.016 -4.067 1.00 0.00 C ATOM 530 CG LEU B 15 0.024 -6.681 -3.396 1.00 0.00 C ATOM 531 CD1 LEU B 15 -1.379 -6.228 -3.809 1.00 0.00 C ATOM 532 CD2 LEU B 15 0.075 -6.851 -1.877 1.00 0.00 C ATOM 0 H LEU B 15 1.712 -6.386 -5.420 1.00 0.00 H new ATOM 0 HA LEU B 15 2.326 -8.262 -3.250 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.136 -8.077 -5.039 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.027 -8.841 -3.466 1.00 0.00 H new ATOM 0 HG LEU B 15 0.752 -5.931 -3.707 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.610 -5.277 -3.329 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.418 -6.107 -4.892 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.109 -6.977 -3.501 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.160 -5.901 -1.397 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.653 -7.602 -1.570 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.074 -7.171 -1.580 1.00 0.00 H new ATOM 544 N TYR B 16 1.976 -9.222 -6.378 1.00 0.00 N ATOM 545 CA TYR B 16 2.262 -10.336 -7.329 1.00 0.00 C ATOM 546 C TYR B 16 3.547 -11.059 -6.936 1.00 0.00 C ATOM 547 O TYR B 16 3.674 -12.255 -7.111 1.00 0.00 O ATOM 548 CB TYR B 16 2.462 -9.764 -8.733 1.00 0.00 C ATOM 549 CG TYR B 16 1.764 -10.637 -9.745 1.00 0.00 C ATOM 550 CD1 TYR B 16 0.373 -10.565 -9.883 1.00 0.00 C ATOM 551 CD2 TYR B 16 2.505 -11.515 -10.546 1.00 0.00 C ATOM 552 CE1 TYR B 16 -0.280 -11.371 -10.824 1.00 0.00 C ATOM 553 CE2 TYR B 16 1.853 -12.322 -11.488 1.00 0.00 C ATOM 554 CZ TYR B 16 0.459 -12.250 -11.627 1.00 0.00 C ATOM 555 OH TYR B 16 -0.184 -13.045 -12.553 1.00 0.00 O ATOM 0 H TYR B 16 1.607 -8.376 -6.812 1.00 0.00 H new ATOM 0 HA TYR B 16 1.423 -11.031 -7.304 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.068 -8.749 -8.782 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.526 -9.704 -8.963 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.197 -9.888 -9.264 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.578 -11.570 -10.438 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.353 -11.315 -10.931 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.423 -12.999 -12.107 1.00 0.00 H new ATOM 0 HH TYR B 16 0.475 -13.594 -13.026 1.00 0.00 H new ATOM 565 N LEU B 17 4.522 -10.341 -6.457 1.00 0.00 N ATOM 566 CA LEU B 17 5.815 -10.996 -6.116 1.00 0.00 C ATOM 567 C LEU B 17 5.912 -11.322 -4.621 1.00 0.00 C ATOM 568 O LEU B 17 6.191 -12.445 -4.250 1.00 0.00 O ATOM 569 CB LEU B 17 6.954 -10.055 -6.520 1.00 0.00 C ATOM 570 CG LEU B 17 8.319 -10.760 -6.434 1.00 0.00 C ATOM 571 CD1 LEU B 17 8.178 -12.267 -6.682 1.00 0.00 C ATOM 572 CD2 LEU B 17 9.242 -10.166 -7.498 1.00 0.00 C ATOM 0 H LEU B 17 4.482 -9.336 -6.287 1.00 0.00 H new ATOM 0 HA LEU B 17 5.884 -11.940 -6.657 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.790 -9.698 -7.537 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.953 -9.180 -5.871 1.00 0.00 H new ATOM 0 HG LEU B 17 8.729 -10.612 -5.435 1.00 0.00 H new ATOM 0 HD11 LEU B 17 9.158 -12.740 -6.615 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.515 -12.699 -5.932 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.761 -12.435 -7.675 1.00 0.00 H new ATOM 0 HD21 LEU B 17 10.215 -10.655 -7.450 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.806 -10.320 -8.485 1.00 0.00 H new ATOM 0 HD23 LEU B 17 9.364 -9.098 -7.318 1.00 0.00 H new ATOM 584 N VAL B 18 5.707 -10.368 -3.756 1.00 0.00 N ATOM 585 CA VAL B 18 5.821 -10.674 -2.298 1.00 0.00 C ATOM 586 C VAL B 18 4.988 -11.908 -1.970 1.00 0.00 C ATOM 587 O VAL B 18 5.445 -12.834 -1.328 1.00 0.00 O ATOM 588 CB VAL B 18 5.324 -9.490 -1.472 1.00 0.00 C ATOM 589 CG1 VAL B 18 6.197 -8.272 -1.758 1.00 0.00 C ATOM 590 CG2 VAL B 18 3.880 -9.175 -1.848 1.00 0.00 C ATOM 0 H VAL B 18 5.469 -9.404 -3.988 1.00 0.00 H new ATOM 0 HA VAL B 18 6.867 -10.862 -2.056 1.00 0.00 H new ATOM 0 HB VAL B 18 5.377 -9.739 -0.412 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.844 -7.425 -1.169 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.230 -8.494 -1.491 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.141 -8.025 -2.818 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.526 -8.330 -1.258 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.826 -8.925 -2.908 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.254 -10.045 -1.648 1.00 0.00 H new ATOM 600 N CYS B 19 3.772 -11.925 -2.411 1.00 0.00 N ATOM 601 CA CYS B 19 2.887 -13.089 -2.142 1.00 0.00 C ATOM 602 C CYS B 19 2.612 -13.823 -3.456 1.00 0.00 C ATOM 603 O CYS B 19 2.974 -14.969 -3.628 1.00 0.00 O ATOM 604 CB CYS B 19 1.571 -12.589 -1.548 1.00 0.00 C ATOM 605 SG CYS B 19 1.594 -12.808 0.250 1.00 0.00 S ATOM 0 H CYS B 19 3.343 -11.175 -2.954 1.00 0.00 H new ATOM 0 HA CYS B 19 3.368 -13.769 -1.439 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.425 -11.537 -1.795 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.734 -13.137 -1.981 1.00 0.00 H new ATOM 610 N GLY B 20 1.978 -13.164 -4.387 1.00 0.00 N ATOM 611 CA GLY B 20 1.682 -13.812 -5.696 1.00 0.00 C ATOM 612 C GLY B 20 1.085 -15.203 -5.466 1.00 0.00 C ATOM 613 O GLY B 20 -0.098 -15.349 -5.223 1.00 0.00 O ATOM 0 H GLY B 20 1.651 -12.202 -4.297 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.985 -13.198 -6.266 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.595 -13.892 -6.287 1.00 0.00 H new ATOM 617 N GLU B 21 1.892 -16.226 -5.546 1.00 0.00 N ATOM 618 CA GLU B 21 1.371 -17.608 -5.338 1.00 0.00 C ATOM 619 C GLU B 21 0.554 -17.664 -4.048 1.00 0.00 C ATOM 620 O GLU B 21 -0.276 -18.533 -3.864 1.00 0.00 O ATOM 621 CB GLU B 21 2.543 -18.586 -5.244 1.00 0.00 C ATOM 622 CG GLU B 21 2.053 -20.000 -5.564 1.00 0.00 C ATOM 623 CD GLU B 21 3.102 -21.018 -5.113 1.00 0.00 C ATOM 624 OE1 GLU B 21 4.245 -20.875 -5.512 1.00 0.00 O ATOM 625 OE2 GLU B 21 2.743 -21.921 -4.377 1.00 0.00 O ATOM 0 H GLU B 21 2.890 -16.165 -5.747 1.00 0.00 H new ATOM 0 HA GLU B 21 0.734 -17.883 -6.179 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.330 -18.296 -5.940 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.976 -18.557 -4.244 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.106 -20.191 -5.060 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.871 -20.100 -6.634 1.00 0.00 H new ATOM 632 N ARG B 22 0.778 -16.744 -3.153 1.00 0.00 N ATOM 633 CA ARG B 22 0.011 -16.743 -1.877 1.00 0.00 C ATOM 634 C ARG B 22 -1.312 -15.998 -2.079 1.00 0.00 C ATOM 635 O ARG B 22 -1.989 -15.651 -1.132 1.00 0.00 O ATOM 636 CB ARG B 22 0.830 -16.045 -0.790 1.00 0.00 C ATOM 637 CG ARG B 22 0.819 -16.892 0.485 1.00 0.00 C ATOM 638 CD ARG B 22 -0.561 -16.812 1.141 1.00 0.00 C ATOM 639 NE ARG B 22 -0.421 -16.972 2.615 1.00 0.00 N ATOM 640 CZ ARG B 22 -1.017 -16.135 3.421 1.00 0.00 C ATOM 641 NH1 ARG B 22 -2.302 -16.230 3.627 1.00 0.00 N ATOM 642 NH2 ARG B 22 -0.328 -15.203 4.021 1.00 0.00 N ATOM 0 H ARG B 22 1.460 -15.992 -3.250 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.193 -17.770 -1.574 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.855 -15.897 -1.131 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.416 -15.058 -0.586 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.061 -17.928 0.248 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.583 -16.537 1.177 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -1.029 -15.855 0.911 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -1.211 -17.590 0.740 1.00 0.00 H new ATOM 0 HE ARG B 22 0.140 -17.735 2.995 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.841 -16.958 3.158 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.767 -15.576 4.257 1.00 0.00 H new ATOM 0 HH21 ARG B 22 0.676 -15.128 3.860 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -0.794 -14.550 4.650 1.00 0.00 H new ATOM 656 N GLY B 23 -1.682 -15.750 -3.306 1.00 0.00 N ATOM 657 CA GLY B 23 -2.958 -15.028 -3.569 1.00 0.00 C ATOM 658 C GLY B 23 -2.998 -13.747 -2.735 1.00 0.00 C ATOM 659 O GLY B 23 -3.378 -13.760 -1.581 1.00 0.00 O ATOM 0 H GLY B 23 -1.155 -16.017 -4.138 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.041 -14.788 -4.629 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.807 -15.664 -3.319 1.00 0.00 H new ATOM 663 N PHE B 24 -2.605 -12.640 -3.304 1.00 0.00 N ATOM 664 CA PHE B 24 -2.618 -11.370 -2.541 1.00 0.00 C ATOM 665 C PHE B 24 -4.060 -10.885 -2.377 1.00 0.00 C ATOM 666 O PHE B 24 -5.002 -11.608 -2.634 1.00 0.00 O ATOM 667 CB PHE B 24 -1.803 -10.322 -3.299 1.00 0.00 C ATOM 668 CG PHE B 24 -2.147 -10.362 -4.769 1.00 0.00 C ATOM 669 CD1 PHE B 24 -3.330 -9.767 -5.228 1.00 0.00 C ATOM 670 CD2 PHE B 24 -1.280 -10.989 -5.675 1.00 0.00 C ATOM 671 CE1 PHE B 24 -3.647 -9.799 -6.592 1.00 0.00 C ATOM 672 CE2 PHE B 24 -1.597 -11.019 -7.040 1.00 0.00 C ATOM 673 CZ PHE B 24 -2.780 -10.424 -7.498 1.00 0.00 C ATOM 0 H PHE B 24 -2.276 -12.565 -4.266 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.181 -11.529 -1.555 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.007 -9.330 -2.896 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.738 -10.509 -3.161 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.997 -9.284 -4.530 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.369 -11.448 -5.321 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.560 -9.342 -6.945 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.929 -11.501 -7.739 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.024 -10.447 -8.550 1.00 0.00 H new ATOM 683 N PHE B 25 -4.240 -9.666 -1.948 1.00 0.00 N ATOM 684 CA PHE B 25 -5.621 -9.139 -1.764 1.00 0.00 C ATOM 685 C PHE B 25 -5.789 -7.858 -2.574 1.00 0.00 C ATOM 686 O PHE B 25 -6.450 -7.834 -3.593 1.00 0.00 O ATOM 687 CB PHE B 25 -5.859 -8.842 -0.282 1.00 0.00 C ATOM 688 CG PHE B 25 -7.258 -9.268 0.099 1.00 0.00 C ATOM 689 CD1 PHE B 25 -8.314 -9.105 -0.807 1.00 0.00 C ATOM 690 CD2 PHE B 25 -7.499 -9.827 1.362 1.00 0.00 C ATOM 691 CE1 PHE B 25 -9.611 -9.499 -0.450 1.00 0.00 C ATOM 692 CE2 PHE B 25 -8.795 -10.222 1.718 1.00 0.00 C ATOM 693 CZ PHE B 25 -9.851 -10.058 0.811 1.00 0.00 C ATOM 0 H PHE B 25 -3.491 -9.013 -1.717 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.342 -9.881 -2.106 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.127 -9.372 0.328 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.726 -7.778 -0.087 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.129 -8.676 -1.781 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.685 -9.953 2.061 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.425 -9.371 -1.148 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.980 -10.653 2.691 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.850 -10.363 1.085 1.00 0.00 H new ATOM 703 N TYR B 26 -5.195 -6.793 -2.126 1.00 0.00 N ATOM 704 CA TYR B 26 -5.319 -5.507 -2.865 1.00 0.00 C ATOM 705 C TYR B 26 -6.793 -5.134 -2.952 1.00 0.00 C ATOM 706 O TYR B 26 -7.664 -5.896 -2.582 1.00 0.00 O ATOM 707 CB TYR B 26 -4.719 -5.679 -4.264 1.00 0.00 C ATOM 708 CG TYR B 26 -5.166 -4.595 -5.217 1.00 0.00 C ATOM 709 CD1 TYR B 26 -4.615 -3.308 -5.133 1.00 0.00 C ATOM 710 CD2 TYR B 26 -6.109 -4.890 -6.210 1.00 0.00 C ATOM 711 CE1 TYR B 26 -5.013 -2.316 -6.041 1.00 0.00 C ATOM 712 CE2 TYR B 26 -6.509 -3.898 -7.114 1.00 0.00 C ATOM 713 CZ TYR B 26 -5.961 -2.611 -7.029 1.00 0.00 C ATOM 714 OH TYR B 26 -6.354 -1.634 -7.921 1.00 0.00 O ATOM 0 H TYR B 26 -4.628 -6.755 -1.279 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.782 -4.711 -2.349 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.631 -5.672 -4.194 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.006 -6.652 -4.663 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.885 -3.081 -4.370 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.528 -5.883 -6.278 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -4.589 -1.325 -5.978 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.240 -4.125 -7.876 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.016 -2.004 -8.541 1.00 0.00 H new ATOM 724 N THR B 27 -7.073 -3.962 -3.413 1.00 0.00 N ATOM 725 CA THR B 27 -8.486 -3.511 -3.507 1.00 0.00 C ATOM 726 C THR B 27 -8.897 -3.374 -4.972 1.00 0.00 C ATOM 727 O THR B 27 -8.266 -2.679 -5.742 1.00 0.00 O ATOM 728 CB THR B 27 -8.621 -2.158 -2.821 1.00 0.00 C ATOM 729 OG1 THR B 27 -7.371 -1.481 -2.863 1.00 0.00 O ATOM 730 CG2 THR B 27 -9.050 -2.356 -1.366 1.00 0.00 C ATOM 0 H THR B 27 -6.381 -3.285 -3.734 1.00 0.00 H new ATOM 0 HA THR B 27 -9.131 -4.244 -3.023 1.00 0.00 H new ATOM 0 HB THR B 27 -9.375 -1.564 -3.338 1.00 0.00 H new ATOM 0 HG1 THR B 27 -7.456 -0.609 -2.424 1.00 0.00 H new ATOM 0 HG21 THR B 27 -9.145 -1.385 -0.879 1.00 0.00 H new ATOM 0 HG22 THR B 27 -10.010 -2.872 -1.337 1.00 0.00 H new ATOM 0 HG23 THR B 27 -8.301 -2.952 -0.844 1.00 0.00 H new