USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 483 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 Single : A 1 GLY N :NH3+ -107:sc= 0.0857 (180deg=0) USER MOD Single : A 3 MET CE :methyl -161:sc= -0.113 (180deg=-0.573) USER MOD Single : A 7 LYS NZ :NH3+ -173:sc= 1.25 (180deg=1.07) USER MOD Single : A 11 THR OG1 : rot 73:sc= 1.19 USER MOD Single : A 12 MET CE :methyl -125:sc= -0.0899 (180deg=-3.29!) USER MOD Single : A 14 LYS NZ :NH3+ -131:sc= -0.086 (180deg=-0.546) USER MOD Single : A 16 ASN : amide:sc= -5.61! C(o=-5.6!,f=-8.3!) USER MOD Single : A 17 GLN :FLIP amide:sc= -0.03 F(o=-1.3!,f=-0.03) USER MOD Single : A 20 SER OG : rot 75:sc= 0.623 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00841 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 83:sc= 0.31 USER MOD Single : A 33 THR OG1 : rot 11:sc= 0.346 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl -165:sc= -1.15 (180deg=-1.74) USER MOD Single : A 48 LYS NZ :NH3+ -122:sc= -1.67! (180deg=-4.67!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 MET CE :methyl 143:sc= -2.12 (180deg=-6.89!) USER MOD Single : A 54 LYS NZ :NH3+ -174:sc= 1.18 (180deg=1.17) USER MOD Single : A 55 TYR OH : rot -176:sc= -2.08! USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= -1.73! X(o=-1.7!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.826 -8.586 7.281 1.00 0.00 N ATOM 2 CA GLY A 1 -9.837 -7.506 7.158 1.00 0.00 C ATOM 3 C GLY A 1 -9.208 -6.178 6.806 1.00 0.00 C ATOM 4 O GLY A 1 -7.991 -6.027 6.875 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.895 -9.221 6.460 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.874 -8.168 7.316 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.999 -9.126 8.153 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.565 -7.776 6.393 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.382 -7.411 8.097 1.00 0.00 H new ATOM 10 N ALA A 2 -10.037 -5.205 6.457 1.00 0.00 N ATOM 11 CA ALA A 2 -9.556 -3.902 6.014 1.00 0.00 C ATOM 12 C ALA A 2 -9.231 -2.988 7.194 1.00 0.00 C ATOM 13 O ALA A 2 -9.135 -1.773 7.044 1.00 0.00 O ATOM 14 CB ALA A 2 -10.581 -3.246 5.098 1.00 0.00 C ATOM 0 H ALA A 2 -11.053 -5.293 6.472 1.00 0.00 H new ATOM 0 HA ALA A 2 -8.632 -4.060 5.458 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -10.210 -2.274 4.774 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -10.748 -3.879 4.227 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -11.519 -3.115 5.637 1.00 0.00 H new ATOM 20 N MET A 3 -9.063 -3.573 8.368 1.00 0.00 N ATOM 21 CA MET A 3 -8.669 -2.811 9.545 1.00 0.00 C ATOM 22 C MET A 3 -7.209 -3.085 9.869 1.00 0.00 C ATOM 23 O MET A 3 -6.349 -2.215 9.726 1.00 0.00 O ATOM 24 CB MET A 3 -9.550 -3.173 10.747 1.00 0.00 C ATOM 25 CG MET A 3 -11.019 -2.825 10.567 1.00 0.00 C ATOM 26 SD MET A 3 -12.019 -3.234 12.013 1.00 0.00 S ATOM 27 CE MET A 3 -11.771 -5.006 12.121 1.00 0.00 C ATOM 0 H MET A 3 -9.193 -4.571 8.533 1.00 0.00 H new ATOM 0 HA MET A 3 -8.799 -1.750 9.332 1.00 0.00 H new ATOM 0 HB2 MET A 3 -9.462 -4.242 10.939 1.00 0.00 H new ATOM 0 HB3 MET A 3 -9.171 -2.658 11.630 1.00 0.00 H new ATOM 0 HG2 MET A 3 -11.112 -1.760 10.357 1.00 0.00 H new ATOM 0 HG3 MET A 3 -11.410 -3.356 9.699 1.00 0.00 H new ATOM 0 HE1 MET A 3 -12.562 -5.448 12.727 1.00 0.00 H new ATOM 0 HE2 MET A 3 -11.796 -5.439 11.121 1.00 0.00 H new ATOM 0 HE3 MET A 3 -10.804 -5.211 12.581 1.00 0.00 H new ATOM 37 N GLU A 4 -6.937 -4.321 10.269 1.00 0.00 N ATOM 38 CA GLU A 4 -5.588 -4.746 10.609 1.00 0.00 C ATOM 39 C GLU A 4 -4.681 -4.713 9.384 1.00 0.00 C ATOM 40 O GLU A 4 -3.600 -4.123 9.414 1.00 0.00 O ATOM 41 CB GLU A 4 -5.619 -6.148 11.188 1.00 0.00 C ATOM 42 CG GLU A 4 -4.256 -6.663 11.570 1.00 0.00 C ATOM 43 CD GLU A 4 -4.194 -8.169 11.542 1.00 0.00 C ATOM 44 OE1 GLU A 4 -3.980 -8.736 10.453 1.00 0.00 O ATOM 45 OE2 GLU A 4 -4.395 -8.797 12.601 1.00 0.00 O ATOM 0 H GLU A 4 -7.642 -5.052 10.366 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.188 -4.055 11.351 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.263 -6.157 12.067 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.065 -6.825 10.460 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.510 -6.257 10.887 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.001 -6.308 12.568 1.00 0.00 H new ATOM 52 N ALA A 5 -5.139 -5.336 8.300 1.00 0.00 N ATOM 53 CA ALA A 5 -4.357 -5.400 7.074 1.00 0.00 C ATOM 54 C ALA A 5 -4.097 -4.007 6.522 1.00 0.00 C ATOM 55 O ALA A 5 -3.076 -3.769 5.888 1.00 0.00 O ATOM 56 CB ALA A 5 -5.055 -6.264 6.036 1.00 0.00 C ATOM 0 H ALA A 5 -6.045 -5.801 8.249 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.396 -5.856 7.311 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.454 -6.298 5.127 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.179 -7.274 6.427 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.033 -5.840 5.808 1.00 0.00 H new ATOM 62 N GLU A 6 -5.024 -3.089 6.782 1.00 0.00 N ATOM 63 CA GLU A 6 -4.868 -1.701 6.365 1.00 0.00 C ATOM 64 C GLU A 6 -3.674 -1.086 7.054 1.00 0.00 C ATOM 65 O GLU A 6 -2.789 -0.528 6.418 1.00 0.00 O ATOM 66 CB GLU A 6 -6.092 -0.883 6.739 1.00 0.00 C ATOM 67 CG GLU A 6 -6.063 0.520 6.160 1.00 0.00 C ATOM 68 CD GLU A 6 -7.033 1.462 6.829 1.00 0.00 C ATOM 69 OE1 GLU A 6 -7.067 1.494 8.076 1.00 0.00 O ATOM 70 OE2 GLU A 6 -7.751 2.186 6.113 1.00 0.00 O ATOM 0 H GLU A 6 -5.892 -3.283 7.281 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.735 -1.694 5.283 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.987 -1.397 6.389 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.164 -0.821 7.825 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.054 0.923 6.252 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.291 0.471 5.095 1.00 0.00 H new ATOM 77 N LYS A 7 -3.686 -1.185 8.369 1.00 0.00 N ATOM 78 CA LYS A 7 -2.622 -0.634 9.200 1.00 0.00 C ATOM 79 C LYS A 7 -1.247 -1.158 8.784 1.00 0.00 C ATOM 80 O LYS A 7 -0.296 -0.386 8.655 1.00 0.00 O ATOM 81 CB LYS A 7 -2.885 -0.926 10.662 1.00 0.00 C ATOM 82 CG LYS A 7 -3.009 0.348 11.473 1.00 0.00 C ATOM 83 CD LYS A 7 -4.095 1.267 10.933 1.00 0.00 C ATOM 84 CE LYS A 7 -5.480 0.669 11.125 1.00 0.00 C ATOM 85 NZ LYS A 7 -6.553 1.573 10.627 1.00 0.00 N ATOM 0 H LYS A 7 -4.428 -1.647 8.894 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.617 0.446 9.054 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.801 -1.509 10.758 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.075 -1.536 11.063 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.230 0.097 12.510 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.054 0.874 11.469 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.041 2.231 11.438 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.922 1.452 9.873 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.538 -0.285 10.602 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.642 0.463 12.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.482 1.183 10.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.442 2.513 11.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.485 1.655 9.592 1.00 0.00 H new ATOM 99 N GLU A 8 -1.144 -2.463 8.560 1.00 0.00 N ATOM 100 CA GLU A 8 0.107 -3.053 8.101 1.00 0.00 C ATOM 101 C GLU A 8 0.435 -2.614 6.683 1.00 0.00 C ATOM 102 O GLU A 8 1.597 -2.416 6.344 1.00 0.00 O ATOM 103 CB GLU A 8 0.061 -4.573 8.179 1.00 0.00 C ATOM 104 CG GLU A 8 0.315 -5.099 9.575 1.00 0.00 C ATOM 105 CD GLU A 8 1.646 -4.620 10.124 1.00 0.00 C ATOM 106 OE1 GLU A 8 2.696 -4.951 9.532 1.00 0.00 O ATOM 107 OE2 GLU A 8 1.647 -3.901 11.141 1.00 0.00 O ATOM 0 H GLU A 8 -1.906 -3.129 8.688 1.00 0.00 H new ATOM 0 HA GLU A 8 0.895 -2.696 8.764 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.914 -4.920 7.837 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.804 -4.989 7.499 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.489 -4.776 10.237 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.298 -6.189 9.561 1.00 0.00 H new ATOM 114 N PHE A 9 -0.594 -2.458 5.870 1.00 0.00 N ATOM 115 CA PHE A 9 -0.436 -1.985 4.497 1.00 0.00 C ATOM 116 C PHE A 9 0.104 -0.553 4.502 1.00 0.00 C ATOM 117 O PHE A 9 0.956 -0.197 3.696 1.00 0.00 O ATOM 118 CB PHE A 9 -1.785 -2.058 3.776 1.00 0.00 C ATOM 119 CG PHE A 9 -1.720 -1.969 2.275 1.00 0.00 C ATOM 120 CD1 PHE A 9 -1.468 -0.766 1.643 1.00 0.00 C ATOM 121 CD2 PHE A 9 -1.950 -3.091 1.496 1.00 0.00 C ATOM 122 CE1 PHE A 9 -1.439 -0.678 0.267 1.00 0.00 C ATOM 123 CE2 PHE A 9 -1.929 -3.008 0.118 1.00 0.00 C ATOM 124 CZ PHE A 9 -1.674 -1.798 -0.496 1.00 0.00 C ATOM 0 H PHE A 9 -1.559 -2.653 6.136 1.00 0.00 H new ATOM 0 HA PHE A 9 0.277 -2.617 3.968 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.272 -2.995 4.047 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.419 -1.251 4.144 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.291 0.119 2.236 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.148 -4.040 1.971 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.232 0.268 -0.210 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.112 -3.889 -0.479 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.659 -1.731 -1.574 1.00 0.00 H new ATOM 134 N ILE A 10 -0.368 0.256 5.446 1.00 0.00 N ATOM 135 CA ILE A 10 0.163 1.602 5.640 1.00 0.00 C ATOM 136 C ILE A 10 1.608 1.524 6.102 1.00 0.00 C ATOM 137 O ILE A 10 2.459 2.314 5.693 1.00 0.00 O ATOM 138 CB ILE A 10 -0.653 2.372 6.703 1.00 0.00 C ATOM 139 CG1 ILE A 10 -2.075 2.623 6.212 1.00 0.00 C ATOM 140 CG2 ILE A 10 0.025 3.690 7.071 1.00 0.00 C ATOM 141 CD1 ILE A 10 -2.169 3.637 5.089 1.00 0.00 C ATOM 0 H ILE A 10 -1.118 0.003 6.089 1.00 0.00 H new ATOM 0 HA ILE A 10 0.097 2.129 4.688 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.699 1.754 7.600 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.503 1.680 5.873 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.682 2.966 7.049 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.572 4.209 7.821 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.018 3.489 7.474 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.114 4.314 6.182 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.212 3.760 4.796 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.772 4.594 5.429 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.591 3.287 4.234 1.00 0.00 H new ATOM 153 N THR A 11 1.884 0.538 6.934 1.00 0.00 N ATOM 154 CA THR A 11 3.212 0.365 7.488 1.00 0.00 C ATOM 155 C THR A 11 4.210 -0.070 6.423 1.00 0.00 C ATOM 156 O THR A 11 5.318 0.445 6.364 1.00 0.00 O ATOM 157 CB THR A 11 3.210 -0.637 8.662 1.00 0.00 C ATOM 158 OG1 THR A 11 2.232 -0.247 9.638 1.00 0.00 O ATOM 159 CG2 THR A 11 4.576 -0.705 9.326 1.00 0.00 C ATOM 0 H THR A 11 1.204 -0.157 7.241 1.00 0.00 H new ATOM 0 HA THR A 11 3.525 1.337 7.870 1.00 0.00 H new ATOM 0 HB THR A 11 2.965 -1.621 8.262 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.334 -0.429 9.292 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.545 -1.419 10.149 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.320 -1.025 8.596 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.844 0.280 9.709 1.00 0.00 H new ATOM 167 N MET A 12 3.800 -0.972 5.552 1.00 0.00 N ATOM 168 CA MET A 12 4.678 -1.459 4.505 1.00 0.00 C ATOM 169 C MET A 12 4.838 -0.378 3.465 1.00 0.00 C ATOM 170 O MET A 12 5.902 -0.213 2.883 1.00 0.00 O ATOM 171 CB MET A 12 4.133 -2.742 3.868 1.00 0.00 C ATOM 172 CG MET A 12 2.672 -2.653 3.490 1.00 0.00 C ATOM 173 SD MET A 12 2.084 -4.054 2.527 1.00 0.00 S ATOM 174 CE MET A 12 2.762 -3.648 0.925 1.00 0.00 C ATOM 0 H MET A 12 2.866 -1.382 5.548 1.00 0.00 H new ATOM 0 HA MET A 12 5.647 -1.703 4.940 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.717 -2.973 2.977 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.271 -3.570 4.563 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.076 -2.573 4.399 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.509 -1.738 2.920 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.962 -3.632 0.185 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.236 -2.668 0.969 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.502 -4.397 0.643 1.00 0.00 H new ATOM 184 N LEU A 13 3.780 0.390 3.268 1.00 0.00 N ATOM 185 CA LEU A 13 3.809 1.470 2.313 1.00 0.00 C ATOM 186 C LEU A 13 4.737 2.578 2.787 1.00 0.00 C ATOM 187 O LEU A 13 5.478 3.164 2.000 1.00 0.00 O ATOM 188 CB LEU A 13 2.400 2.022 2.076 1.00 0.00 C ATOM 189 CG LEU A 13 1.686 1.506 0.822 1.00 0.00 C ATOM 190 CD1 LEU A 13 2.211 2.210 -0.419 1.00 0.00 C ATOM 191 CD2 LEU A 13 1.861 0.000 0.681 1.00 0.00 C ATOM 0 H LEU A 13 2.893 0.281 3.760 1.00 0.00 H new ATOM 0 HA LEU A 13 4.189 1.079 1.369 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.786 1.785 2.945 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.461 3.109 2.016 1.00 0.00 H new ATOM 0 HG LEU A 13 0.623 1.723 0.926 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.692 1.831 -1.299 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.038 3.282 -0.330 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.280 2.022 -0.519 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.346 -0.344 -0.216 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.922 -0.237 0.604 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.441 -0.498 1.554 1.00 0.00 H new ATOM 203 N LYS A 14 4.730 2.834 4.088 1.00 0.00 N ATOM 204 CA LYS A 14 5.538 3.890 4.642 1.00 0.00 C ATOM 205 C LYS A 14 6.973 3.407 4.887 1.00 0.00 C ATOM 206 O LYS A 14 7.915 4.204 4.894 1.00 0.00 O ATOM 207 CB LYS A 14 4.852 4.460 5.892 1.00 0.00 C ATOM 208 CG LYS A 14 5.710 4.459 7.117 1.00 0.00 C ATOM 209 CD LYS A 14 5.442 3.218 7.899 1.00 0.00 C ATOM 210 CE LYS A 14 4.121 3.297 8.653 1.00 0.00 C ATOM 211 NZ LYS A 14 4.078 4.427 9.618 1.00 0.00 N ATOM 0 H LYS A 14 4.172 2.321 4.771 1.00 0.00 H new ATOM 0 HA LYS A 14 5.625 4.710 3.929 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.536 5.482 5.685 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.950 3.882 6.093 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.763 4.508 6.839 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.499 5.339 7.724 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.425 2.361 7.226 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.255 3.052 8.606 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.305 3.404 7.938 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.956 2.362 9.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.746 4.083 10.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.030 4.832 9.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.427 5.159 9.267 1.00 0.00 H new ATOM 225 N GLU A 15 7.138 2.095 5.051 1.00 0.00 N ATOM 226 CA GLU A 15 8.447 1.483 5.130 1.00 0.00 C ATOM 227 C GLU A 15 9.122 1.465 3.762 1.00 0.00 C ATOM 228 O GLU A 15 10.338 1.611 3.654 1.00 0.00 O ATOM 229 CB GLU A 15 8.312 0.063 5.656 1.00 0.00 C ATOM 230 CG GLU A 15 8.297 -0.042 7.163 1.00 0.00 C ATOM 231 CD GLU A 15 8.379 -1.479 7.644 1.00 0.00 C ATOM 232 OE1 GLU A 15 9.476 -2.073 7.571 1.00 0.00 O ATOM 233 OE2 GLU A 15 7.352 -2.025 8.101 1.00 0.00 O ATOM 0 H GLU A 15 6.365 1.435 5.132 1.00 0.00 H new ATOM 0 HA GLU A 15 9.065 2.070 5.809 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.392 -0.372 5.264 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.137 -0.535 5.270 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.134 0.523 7.572 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.385 0.415 7.547 1.00 0.00 H new ATOM 240 N ASN A 16 8.317 1.293 2.720 1.00 0.00 N ATOM 241 CA ASN A 16 8.815 1.254 1.341 1.00 0.00 C ATOM 242 C ASN A 16 9.080 2.661 0.816 1.00 0.00 C ATOM 243 O ASN A 16 9.325 2.854 -0.375 1.00 0.00 O ATOM 244 CB ASN A 16 7.817 0.526 0.430 1.00 0.00 C ATOM 245 CG ASN A 16 7.806 -0.985 0.640 1.00 0.00 C ATOM 246 OD1 ASN A 16 7.429 -1.741 -0.250 1.00 0.00 O ATOM 247 ND2 ASN A 16 8.239 -1.437 1.807 1.00 0.00 N ATOM 0 H ASN A 16 7.307 1.177 2.801 1.00 0.00 H new ATOM 0 HA ASN A 16 9.757 0.706 1.338 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.816 0.919 0.610 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.061 0.740 -0.610 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.266 -2.441 1.987 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.545 -0.782 2.526 1.00 0.00 H new ATOM 254 N GLN A 17 9.028 3.637 1.726 1.00 0.00 N ATOM 255 CA GLN A 17 9.312 5.033 1.413 1.00 0.00 C ATOM 256 C GLN A 17 8.448 5.555 0.272 1.00 0.00 C ATOM 257 O GLN A 17 8.866 6.417 -0.504 1.00 0.00 O ATOM 258 CB GLN A 17 10.793 5.195 1.114 1.00 0.00 C ATOM 259 CG GLN A 17 11.615 5.394 2.373 1.00 0.00 C ATOM 260 CD GLN A 17 13.111 5.293 2.145 1.00 0.00 C ATOM 261 OE1 GLN A 17 13.521 4.464 1.198 1.00 0.00 O flip ATOM 262 NE2 GLN A 17 13.894 5.949 2.828 1.00 0.00 N flip ATOM 0 H GLN A 17 8.786 3.477 2.704 1.00 0.00 H new ATOM 0 HA GLN A 17 9.059 5.638 2.284 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.153 4.314 0.583 1.00 0.00 H new ATOM 0 HB3 GLN A 17 10.936 6.048 0.450 1.00 0.00 H new ATOM 0 HG2 GLN A 17 11.386 6.372 2.795 1.00 0.00 H new ATOM 0 HG3 GLN A 17 11.318 4.650 3.112 1.00 0.00 H new ATOM 0 HE21 GLN A 17 13.539 6.578 3.549 1.00 0.00 H new ATOM 0 HE22 GLN A 17 14.899 5.865 2.674 1.00 0.00 H new ATOM 271 N VAL A 18 7.239 5.023 0.182 1.00 0.00 N ATOM 272 CA VAL A 18 6.292 5.417 -0.847 1.00 0.00 C ATOM 273 C VAL A 18 5.691 6.784 -0.529 1.00 0.00 C ATOM 274 O VAL A 18 5.584 7.164 0.636 1.00 0.00 O ATOM 275 CB VAL A 18 5.153 4.375 -0.963 1.00 0.00 C ATOM 276 CG1 VAL A 18 4.179 4.739 -2.070 1.00 0.00 C ATOM 277 CG2 VAL A 18 5.721 2.982 -1.188 1.00 0.00 C ATOM 0 H VAL A 18 6.888 4.308 0.819 1.00 0.00 H new ATOM 0 HA VAL A 18 6.829 5.472 -1.794 1.00 0.00 H new ATOM 0 HB VAL A 18 4.604 4.379 -0.022 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.392 3.987 -2.124 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.736 5.713 -1.860 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.709 4.779 -3.022 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.904 2.264 -1.267 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.304 2.971 -2.109 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.363 2.711 -0.350 1.00 0.00 H new ATOM 287 N ASP A 19 5.330 7.526 -1.569 1.00 0.00 N ATOM 288 CA ASP A 19 4.587 8.769 -1.410 1.00 0.00 C ATOM 289 C ASP A 19 4.082 9.239 -2.771 1.00 0.00 C ATOM 290 O ASP A 19 3.912 8.427 -3.680 1.00 0.00 O ATOM 291 CB ASP A 19 5.430 9.857 -0.740 1.00 0.00 C ATOM 292 CG ASP A 19 4.579 10.956 -0.121 1.00 0.00 C ATOM 293 OD1 ASP A 19 4.068 10.771 1.006 1.00 0.00 O ATOM 294 OD2 ASP A 19 4.415 12.015 -0.766 1.00 0.00 O ATOM 0 H ASP A 19 5.542 7.286 -2.537 1.00 0.00 H new ATOM 0 HA ASP A 19 3.738 8.576 -0.754 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.052 9.405 0.033 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.104 10.295 -1.476 1.00 0.00 H new ATOM 299 N SER A 20 3.857 10.536 -2.911 1.00 0.00 N ATOM 300 CA SER A 20 3.214 11.099 -4.095 1.00 0.00 C ATOM 301 C SER A 20 3.996 10.800 -5.380 1.00 0.00 C ATOM 302 O SER A 20 3.419 10.714 -6.465 1.00 0.00 O ATOM 303 CB SER A 20 3.062 12.600 -3.912 1.00 0.00 C ATOM 304 OG SER A 20 2.484 12.903 -2.655 1.00 0.00 O ATOM 0 H SER A 20 4.114 11.230 -2.209 1.00 0.00 H new ATOM 0 HA SER A 20 2.236 10.631 -4.202 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.037 13.080 -3.993 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.440 13.006 -4.710 1.00 0.00 H new ATOM 0 HG SER A 20 3.151 12.774 -1.949 1.00 0.00 H new ATOM 310 N THR A 21 5.305 10.617 -5.253 1.00 0.00 N ATOM 311 CA THR A 21 6.163 10.369 -6.407 1.00 0.00 C ATOM 312 C THR A 21 6.167 8.888 -6.802 1.00 0.00 C ATOM 313 O THR A 21 7.180 8.344 -7.249 1.00 0.00 O ATOM 314 CB THR A 21 7.597 10.839 -6.111 1.00 0.00 C ATOM 315 OG1 THR A 21 8.055 10.271 -4.875 1.00 0.00 O ATOM 316 CG2 THR A 21 7.658 12.355 -6.031 1.00 0.00 C ATOM 0 H THR A 21 5.797 10.636 -4.360 1.00 0.00 H new ATOM 0 HA THR A 21 5.761 10.937 -7.246 1.00 0.00 H new ATOM 0 HB THR A 21 8.243 10.505 -6.923 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.969 10.574 -4.695 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.681 12.667 -5.821 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.336 12.783 -6.980 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.001 12.704 -5.234 1.00 0.00 H new ATOM 324 N TRP A 22 5.018 8.252 -6.629 1.00 0.00 N ATOM 325 CA TRP A 22 4.833 6.846 -6.949 1.00 0.00 C ATOM 326 C TRP A 22 3.534 6.653 -7.726 1.00 0.00 C ATOM 327 O TRP A 22 2.568 7.395 -7.529 1.00 0.00 O ATOM 328 CB TRP A 22 4.750 6.018 -5.668 1.00 0.00 C ATOM 329 CG TRP A 22 6.054 5.574 -5.074 1.00 0.00 C ATOM 330 CD1 TRP A 22 7.100 6.341 -4.646 1.00 0.00 C ATOM 331 CD2 TRP A 22 6.407 4.226 -4.791 1.00 0.00 C ATOM 332 NE1 TRP A 22 8.092 5.532 -4.131 1.00 0.00 N ATOM 333 CE2 TRP A 22 7.679 4.224 -4.208 1.00 0.00 C ATOM 334 CE3 TRP A 22 5.757 3.016 -4.987 1.00 0.00 C ATOM 335 CZ2 TRP A 22 8.303 3.038 -3.815 1.00 0.00 C ATOM 336 CZ3 TRP A 22 6.367 1.860 -4.601 1.00 0.00 C ATOM 337 CH2 TRP A 22 7.622 1.873 -4.019 1.00 0.00 C ATOM 0 H TRP A 22 4.181 8.702 -6.259 1.00 0.00 H new ATOM 0 HA TRP A 22 5.683 6.520 -7.549 1.00 0.00 H new ATOM 0 HB2 TRP A 22 4.214 6.601 -4.919 1.00 0.00 H new ATOM 0 HB3 TRP A 22 4.149 5.132 -5.872 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.144 7.419 -4.702 1.00 0.00 H new ATOM 0 HE1 TRP A 22 8.985 5.852 -3.755 1.00 0.00 H new ATOM 0 HE3 TRP A 22 4.777 2.990 -5.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 9.286 3.043 -3.367 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 5.862 0.917 -4.752 1.00 0.00 H new ATOM 0 HH2 TRP A 22 8.074 0.939 -3.719 1.00 0.00 H new ATOM 348 N SER A 23 3.517 5.670 -8.607 1.00 0.00 N ATOM 349 CA SER A 23 2.288 5.233 -9.253 1.00 0.00 C ATOM 350 C SER A 23 1.987 3.812 -8.788 1.00 0.00 C ATOM 351 O SER A 23 2.835 3.179 -8.153 1.00 0.00 O ATOM 352 CB SER A 23 2.442 5.294 -10.768 1.00 0.00 C ATOM 353 OG SER A 23 2.845 6.590 -11.185 1.00 0.00 O ATOM 0 H SER A 23 4.348 5.153 -8.895 1.00 0.00 H new ATOM 0 HA SER A 23 1.460 5.888 -8.981 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.178 4.558 -11.093 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.497 5.032 -11.244 1.00 0.00 H new ATOM 0 HG SER A 23 2.939 6.605 -12.160 1.00 0.00 H new ATOM 359 N PHE A 24 0.802 3.294 -9.098 1.00 0.00 N ATOM 360 CA PHE A 24 0.376 2.025 -8.511 1.00 0.00 C ATOM 361 C PHE A 24 0.939 0.842 -9.302 1.00 0.00 C ATOM 362 O PHE A 24 0.609 -0.326 -9.060 1.00 0.00 O ATOM 363 CB PHE A 24 -1.150 2.020 -8.564 1.00 0.00 C ATOM 364 CG PHE A 24 -1.833 0.966 -7.748 1.00 0.00 C ATOM 365 CD1 PHE A 24 -1.908 1.083 -6.372 1.00 0.00 C ATOM 366 CD2 PHE A 24 -2.425 -0.127 -8.360 1.00 0.00 C ATOM 367 CE1 PHE A 24 -2.556 0.129 -5.620 1.00 0.00 C ATOM 368 CE2 PHE A 24 -3.079 -1.082 -7.612 1.00 0.00 C ATOM 369 CZ PHE A 24 -3.144 -0.954 -6.241 1.00 0.00 C ATOM 0 H PHE A 24 0.132 3.721 -9.738 1.00 0.00 H new ATOM 0 HA PHE A 24 0.741 1.926 -7.489 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.508 2.995 -8.234 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.457 1.902 -9.603 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.454 1.932 -5.882 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.373 -0.232 -9.434 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.604 0.228 -4.546 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.540 -1.929 -8.099 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.655 -1.702 -5.653 1.00 0.00 H new ATOM 379 N SER A 25 1.937 1.155 -10.098 1.00 0.00 N ATOM 380 CA SER A 25 2.701 0.160 -10.814 1.00 0.00 C ATOM 381 C SER A 25 3.904 -0.197 -9.975 1.00 0.00 C ATOM 382 O SER A 25 4.240 -1.362 -9.796 1.00 0.00 O ATOM 383 CB SER A 25 3.131 0.696 -12.178 1.00 0.00 C ATOM 384 OG SER A 25 2.019 1.202 -12.899 1.00 0.00 O ATOM 0 H SER A 25 2.243 2.113 -10.267 1.00 0.00 H new ATOM 0 HA SER A 25 2.094 -0.728 -10.989 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.872 1.484 -12.046 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.609 -0.099 -12.751 1.00 0.00 H new ATOM 0 HG SER A 25 2.319 1.541 -13.768 1.00 0.00 H new ATOM 390 N ARG A 26 4.525 0.843 -9.432 1.00 0.00 N ATOM 391 CA ARG A 26 5.649 0.692 -8.534 1.00 0.00 C ATOM 392 C ARG A 26 5.227 -0.125 -7.326 1.00 0.00 C ATOM 393 O ARG A 26 5.986 -0.925 -6.802 1.00 0.00 O ATOM 394 CB ARG A 26 6.137 2.058 -8.080 1.00 0.00 C ATOM 395 CG ARG A 26 7.629 2.140 -7.939 1.00 0.00 C ATOM 396 CD ARG A 26 8.065 3.562 -7.698 1.00 0.00 C ATOM 397 NE ARG A 26 9.475 3.741 -8.037 1.00 0.00 N ATOM 398 CZ ARG A 26 10.253 4.693 -7.532 1.00 0.00 C ATOM 399 NH1 ARG A 26 9.778 5.540 -6.629 1.00 0.00 N ATOM 400 NH2 ARG A 26 11.515 4.795 -7.924 1.00 0.00 N ATOM 0 H ARG A 26 4.259 1.812 -9.606 1.00 0.00 H new ATOM 0 HA ARG A 26 6.457 0.180 -9.056 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.805 2.811 -8.795 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.675 2.301 -7.123 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.956 1.509 -7.112 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.106 1.756 -8.841 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.455 4.240 -8.295 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.902 3.824 -6.653 1.00 0.00 H new ATOM 0 HE ARG A 26 9.890 3.092 -8.706 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.810 5.463 -6.318 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.381 6.268 -6.246 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.889 4.143 -8.613 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.112 5.526 -7.536 1.00 0.00 H new ATOM 414 N ILE A 27 3.994 0.087 -6.902 1.00 0.00 N ATOM 415 CA ILE A 27 3.435 -0.654 -5.786 1.00 0.00 C ATOM 416 C ILE A 27 3.321 -2.135 -6.125 1.00 0.00 C ATOM 417 O ILE A 27 3.911 -2.968 -5.451 1.00 0.00 O ATOM 418 CB ILE A 27 2.049 -0.104 -5.398 1.00 0.00 C ATOM 419 CG1 ILE A 27 2.195 1.317 -4.860 1.00 0.00 C ATOM 420 CG2 ILE A 27 1.363 -1.007 -4.376 1.00 0.00 C ATOM 421 CD1 ILE A 27 0.882 1.947 -4.468 1.00 0.00 C ATOM 0 H ILE A 27 3.359 0.769 -7.316 1.00 0.00 H new ATOM 0 HA ILE A 27 4.110 -0.534 -4.939 1.00 0.00 H new ATOM 0 HB ILE A 27 1.419 -0.084 -6.287 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.856 1.303 -3.993 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.675 1.937 -5.617 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.387 -0.593 -4.122 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.235 -2.004 -4.799 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.976 -1.070 -3.477 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.060 2.955 -4.094 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.226 1.992 -5.337 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.410 1.349 -3.688 1.00 0.00 H new ATOM 433 N ILE A 28 2.585 -2.479 -7.174 1.00 0.00 N ATOM 434 CA ILE A 28 2.412 -3.893 -7.512 1.00 0.00 C ATOM 435 C ILE A 28 3.749 -4.556 -7.877 1.00 0.00 C ATOM 436 O ILE A 28 4.027 -5.676 -7.448 1.00 0.00 O ATOM 437 CB ILE A 28 1.401 -4.077 -8.665 1.00 0.00 C ATOM 438 CG1 ILE A 28 0.049 -3.467 -8.279 1.00 0.00 C ATOM 439 CG2 ILE A 28 1.245 -5.554 -9.013 1.00 0.00 C ATOM 440 CD1 ILE A 28 -0.995 -3.555 -9.372 1.00 0.00 C ATOM 0 H ILE A 28 2.109 -1.822 -7.792 1.00 0.00 H new ATOM 0 HA ILE A 28 2.018 -4.383 -6.622 1.00 0.00 H new ATOM 0 HB ILE A 28 1.779 -3.560 -9.547 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -0.326 -3.972 -7.389 1.00 0.00 H new ATOM 0 HG13 ILE A 28 0.196 -2.420 -8.013 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.529 -5.662 -9.827 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.209 -5.959 -9.321 1.00 0.00 H new ATOM 0 HG23 ILE A 28 0.886 -6.098 -8.139 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -1.924 -3.103 -9.025 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -0.642 -3.025 -10.256 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.172 -4.601 -9.623 1.00 0.00 H new ATOM 452 N SER A 29 4.587 -3.858 -8.631 1.00 0.00 N ATOM 453 CA SER A 29 5.830 -4.439 -9.117 1.00 0.00 C ATOM 454 C SER A 29 6.927 -4.485 -8.043 1.00 0.00 C ATOM 455 O SER A 29 7.695 -5.447 -7.987 1.00 0.00 O ATOM 456 CB SER A 29 6.309 -3.678 -10.335 1.00 0.00 C ATOM 457 OG SER A 29 5.304 -3.633 -11.337 1.00 0.00 O ATOM 0 H SER A 29 4.429 -2.892 -8.918 1.00 0.00 H new ATOM 0 HA SER A 29 5.620 -5.474 -9.388 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.587 -2.664 -10.048 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.205 -4.153 -10.735 1.00 0.00 H new ATOM 0 HG SER A 29 4.678 -2.906 -11.140 1.00 0.00 H new ATOM 463 N GLU A 30 7.007 -3.467 -7.186 1.00 0.00 N ATOM 464 CA GLU A 30 8.055 -3.434 -6.164 1.00 0.00 C ATOM 465 C GLU A 30 7.563 -3.923 -4.807 1.00 0.00 C ATOM 466 O GLU A 30 8.285 -4.615 -4.107 1.00 0.00 O ATOM 467 CB GLU A 30 8.606 -2.016 -5.987 1.00 0.00 C ATOM 468 CG GLU A 30 9.618 -1.600 -7.034 1.00 0.00 C ATOM 469 CD GLU A 30 10.869 -2.449 -6.982 1.00 0.00 C ATOM 470 OE1 GLU A 30 11.603 -2.377 -5.972 1.00 0.00 O ATOM 471 OE2 GLU A 30 11.124 -3.194 -7.944 1.00 0.00 O ATOM 0 H GLU A 30 6.373 -2.668 -7.177 1.00 0.00 H new ATOM 0 HA GLU A 30 8.837 -4.105 -6.519 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.774 -1.312 -6.004 1.00 0.00 H new ATOM 0 HB3 GLU A 30 9.068 -1.940 -5.003 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.168 -1.677 -8.024 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.884 -0.553 -6.886 1.00 0.00 H new ATOM 478 N LEU A 31 6.326 -3.611 -4.455 1.00 0.00 N ATOM 479 CA LEU A 31 5.841 -3.878 -3.097 1.00 0.00 C ATOM 480 C LEU A 31 5.363 -5.304 -2.981 1.00 0.00 C ATOM 481 O LEU A 31 5.426 -5.901 -1.908 1.00 0.00 O ATOM 482 CB LEU A 31 4.717 -2.907 -2.699 1.00 0.00 C ATOM 483 CG LEU A 31 5.173 -1.508 -2.273 1.00 0.00 C ATOM 484 CD1 LEU A 31 6.204 -0.959 -3.228 1.00 0.00 C ATOM 485 CD2 LEU A 31 3.988 -0.565 -2.170 1.00 0.00 C ATOM 0 H LEU A 31 5.642 -3.178 -5.076 1.00 0.00 H new ATOM 0 HA LEU A 31 6.674 -3.725 -2.411 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.033 -2.806 -3.542 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.151 -3.350 -1.880 1.00 0.00 H new ATOM 0 HG LEU A 31 5.634 -1.592 -1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.510 0.035 -2.901 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.072 -1.618 -3.245 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.776 -0.896 -4.229 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.334 0.423 -1.866 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.494 -0.494 -3.139 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.283 -0.946 -1.431 1.00 0.00 H new ATOM 497 N GLY A 32 4.905 -5.851 -4.097 1.00 0.00 N ATOM 498 CA GLY A 32 4.504 -7.237 -4.124 1.00 0.00 C ATOM 499 C GLY A 32 5.687 -8.164 -3.884 1.00 0.00 C ATOM 500 O GLY A 32 5.519 -9.327 -3.518 1.00 0.00 O ATOM 0 H GLY A 32 4.805 -5.357 -4.984 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.743 -7.412 -3.363 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.050 -7.467 -5.088 1.00 0.00 H new ATOM 504 N THR A 33 6.892 -7.643 -4.107 1.00 0.00 N ATOM 505 CA THR A 33 8.112 -8.404 -3.885 1.00 0.00 C ATOM 506 C THR A 33 8.875 -7.902 -2.656 1.00 0.00 C ATOM 507 O THR A 33 9.513 -8.689 -1.954 1.00 0.00 O ATOM 508 CB THR A 33 9.024 -8.356 -5.120 1.00 0.00 C ATOM 509 OG1 THR A 33 9.208 -7.001 -5.550 1.00 0.00 O ATOM 510 CG2 THR A 33 8.438 -9.177 -6.258 1.00 0.00 C ATOM 0 H THR A 33 7.046 -6.692 -4.443 1.00 0.00 H new ATOM 0 HA THR A 33 7.815 -9.437 -3.705 1.00 0.00 H new ATOM 0 HB THR A 33 9.989 -8.780 -4.843 1.00 0.00 H new ATOM 0 HG1 THR A 33 8.865 -6.391 -4.864 1.00 0.00 H new ATOM 0 HG21 THR A 33 9.101 -9.128 -7.121 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.332 -10.214 -5.941 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.460 -8.778 -6.529 1.00 0.00 H new ATOM 518 N ARG A 34 8.813 -6.593 -2.401 1.00 0.00 N ATOM 519 CA ARG A 34 9.468 -6.005 -1.234 1.00 0.00 C ATOM 520 C ARG A 34 8.949 -6.622 0.055 1.00 0.00 C ATOM 521 O ARG A 34 9.730 -7.074 0.892 1.00 0.00 O ATOM 522 CB ARG A 34 9.254 -4.488 -1.165 1.00 0.00 C ATOM 523 CG ARG A 34 10.166 -3.659 -2.037 1.00 0.00 C ATOM 524 CD ARG A 34 10.016 -2.195 -1.661 1.00 0.00 C ATOM 525 NE ARG A 34 10.830 -1.305 -2.472 1.00 0.00 N ATOM 526 CZ ARG A 34 11.678 -0.406 -1.971 1.00 0.00 C ATOM 527 NH1 ARG A 34 11.891 -0.347 -0.659 1.00 0.00 N ATOM 528 NH2 ARG A 34 12.332 0.414 -2.783 1.00 0.00 N ATOM 0 H ARG A 34 8.316 -5.922 -2.987 1.00 0.00 H new ATOM 0 HA ARG A 34 10.533 -6.213 -1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 34 8.222 -4.272 -1.441 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.381 -4.168 -0.131 1.00 0.00 H new ATOM 0 HG2 ARG A 34 11.201 -3.976 -1.908 1.00 0.00 H new ATOM 0 HG3 ARG A 34 9.917 -3.805 -3.088 1.00 0.00 H new ATOM 0 HD2 ARG A 34 8.969 -1.908 -1.759 1.00 0.00 H new ATOM 0 HD3 ARG A 34 10.285 -2.067 -0.613 1.00 0.00 H new ATOM 0 HE ARG A 34 10.748 -1.372 -3.486 1.00 0.00 H new ATOM 0 HH11 ARG A 34 11.405 -0.990 -0.034 1.00 0.00 H new ATOM 0 HH12 ARG A 34 12.540 0.341 -0.278 1.00 0.00 H new ATOM 0 HH21 ARG A 34 12.186 0.357 -3.791 1.00 0.00 H new ATOM 0 HH22 ARG A 34 12.981 1.102 -2.399 1.00 0.00 H new ATOM 542 N ASP A 35 7.632 -6.651 0.209 1.00 0.00 N ATOM 543 CA ASP A 35 7.037 -7.076 1.465 1.00 0.00 C ATOM 544 C ASP A 35 5.808 -7.947 1.222 1.00 0.00 C ATOM 545 O ASP A 35 4.910 -7.580 0.466 1.00 0.00 O ATOM 546 CB ASP A 35 6.659 -5.846 2.290 1.00 0.00 C ATOM 547 CG ASP A 35 6.541 -6.140 3.767 1.00 0.00 C ATOM 548 OD1 ASP A 35 5.618 -6.874 4.170 1.00 0.00 O ATOM 549 OD2 ASP A 35 7.374 -5.626 4.542 1.00 0.00 O ATOM 0 H ASP A 35 6.962 -6.388 -0.514 1.00 0.00 H new ATOM 0 HA ASP A 35 7.766 -7.672 2.013 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.409 -5.069 2.138 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.711 -5.449 1.927 1.00 0.00 H new ATOM 554 N PRO A 36 5.760 -9.117 1.874 1.00 0.00 N ATOM 555 CA PRO A 36 4.666 -10.082 1.727 1.00 0.00 C ATOM 556 C PRO A 36 3.349 -9.588 2.323 1.00 0.00 C ATOM 557 O PRO A 36 2.308 -10.222 2.150 1.00 0.00 O ATOM 558 CB PRO A 36 5.158 -11.317 2.494 1.00 0.00 C ATOM 559 CG PRO A 36 6.614 -11.093 2.714 1.00 0.00 C ATOM 560 CD PRO A 36 6.792 -9.608 2.788 1.00 0.00 C ATOM 0 HA PRO A 36 4.449 -10.270 0.676 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.630 -11.427 3.441 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.983 -12.229 1.924 1.00 0.00 H new ATOM 0 HG2 PRO A 36 6.949 -11.573 3.633 1.00 0.00 H new ATOM 0 HG3 PRO A 36 7.202 -11.517 1.900 1.00 0.00 H new ATOM 0 HD2 PRO A 36 6.648 -9.232 3.801 1.00 0.00 H new ATOM 0 HD3 PRO A 36 7.790 -9.303 2.474 1.00 0.00 H new ATOM 568 N ARG A 37 3.392 -8.464 3.030 1.00 0.00 N ATOM 569 CA ARG A 37 2.190 -7.889 3.614 1.00 0.00 C ATOM 570 C ARG A 37 1.176 -7.486 2.552 1.00 0.00 C ATOM 571 O ARG A 37 -0.019 -7.388 2.839 1.00 0.00 O ATOM 572 CB ARG A 37 2.540 -6.702 4.485 1.00 0.00 C ATOM 573 CG ARG A 37 2.957 -7.116 5.871 1.00 0.00 C ATOM 574 CD ARG A 37 3.352 -5.923 6.694 1.00 0.00 C ATOM 575 NE ARG A 37 4.678 -5.438 6.344 1.00 0.00 N ATOM 576 CZ ARG A 37 5.319 -4.478 7.002 1.00 0.00 C ATOM 577 NH1 ARG A 37 4.775 -3.924 8.081 1.00 0.00 N ATOM 578 NH2 ARG A 37 6.521 -4.101 6.602 1.00 0.00 N ATOM 0 H ARG A 37 4.245 -7.935 3.211 1.00 0.00 H new ATOM 0 HA ARG A 37 1.728 -8.660 4.231 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.347 -6.137 4.018 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.680 -6.035 4.550 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.137 -7.643 6.359 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.793 -7.813 5.810 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.624 -5.125 6.550 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.329 -6.188 7.751 1.00 0.00 H new ATOM 0 HE ARG A 37 5.145 -5.862 5.543 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.860 -4.235 8.408 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.272 -3.187 8.582 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.952 -4.547 5.792 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.018 -3.365 7.103 1.00 0.00 H new ATOM 592 N TYR A 38 1.638 -7.281 1.320 1.00 0.00 N ATOM 593 CA TYR A 38 0.737 -6.953 0.228 1.00 0.00 C ATOM 594 C TYR A 38 -0.170 -8.144 -0.067 1.00 0.00 C ATOM 595 O TYR A 38 -1.245 -7.995 -0.656 1.00 0.00 O ATOM 596 CB TYR A 38 1.536 -6.568 -1.024 1.00 0.00 C ATOM 597 CG TYR A 38 0.679 -6.044 -2.157 1.00 0.00 C ATOM 598 CD1 TYR A 38 0.286 -4.714 -2.193 1.00 0.00 C ATOM 599 CD2 TYR A 38 0.258 -6.880 -3.185 1.00 0.00 C ATOM 600 CE1 TYR A 38 -0.507 -4.228 -3.215 1.00 0.00 C ATOM 601 CE2 TYR A 38 -0.533 -6.401 -4.213 1.00 0.00 C ATOM 602 CZ TYR A 38 -0.915 -5.076 -4.224 1.00 0.00 C ATOM 603 OH TYR A 38 -1.715 -4.599 -5.237 1.00 0.00 O ATOM 0 H TYR A 38 2.622 -7.337 1.059 1.00 0.00 H new ATOM 0 HA TYR A 38 0.121 -6.102 0.519 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.271 -5.809 -0.756 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.090 -7.440 -1.373 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.606 -4.046 -1.407 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.553 -7.919 -3.181 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -0.806 -3.190 -3.224 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.851 -7.063 -5.005 1.00 0.00 H new ATOM 0 HH TYR A 38 -1.911 -5.323 -5.867 1.00 0.00 H new ATOM 613 N TRP A 39 0.268 -9.317 0.373 1.00 0.00 N ATOM 614 CA TRP A 39 -0.420 -10.563 0.081 1.00 0.00 C ATOM 615 C TRP A 39 -1.323 -11.002 1.229 1.00 0.00 C ATOM 616 O TRP A 39 -2.203 -11.838 1.033 1.00 0.00 O ATOM 617 CB TRP A 39 0.600 -11.652 -0.240 1.00 0.00 C ATOM 618 CG TRP A 39 1.534 -11.252 -1.335 1.00 0.00 C ATOM 619 CD1 TRP A 39 2.887 -11.106 -1.251 1.00 0.00 C ATOM 620 CD2 TRP A 39 1.172 -10.913 -2.678 1.00 0.00 C ATOM 621 NE1 TRP A 39 3.391 -10.717 -2.466 1.00 0.00 N ATOM 622 CE2 TRP A 39 2.358 -10.588 -3.358 1.00 0.00 C ATOM 623 CE3 TRP A 39 -0.042 -10.858 -3.374 1.00 0.00 C ATOM 624 CZ2 TRP A 39 2.369 -10.214 -4.700 1.00 0.00 C ATOM 625 CZ3 TRP A 39 -0.030 -10.485 -4.704 1.00 0.00 C ATOM 626 CH2 TRP A 39 1.166 -10.168 -5.355 1.00 0.00 C ATOM 0 H TRP A 39 1.108 -9.429 0.941 1.00 0.00 H new ATOM 0 HA TRP A 39 -1.060 -10.395 -0.785 1.00 0.00 H new ATOM 0 HB2 TRP A 39 1.174 -11.884 0.657 1.00 0.00 H new ATOM 0 HB3 TRP A 39 0.076 -12.563 -0.528 1.00 0.00 H new ATOM 0 HD1 TRP A 39 3.475 -11.272 -0.360 1.00 0.00 H new ATOM 0 HE1 TRP A 39 4.376 -10.551 -2.673 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.971 -11.103 -2.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 3.291 -9.969 -5.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -0.960 -10.437 -5.250 1.00 0.00 H new ATOM 0 HH2 TRP A 39 1.141 -9.881 -6.396 1.00 0.00 H new ATOM 637 N MET A 40 -1.102 -10.455 2.428 1.00 0.00 N ATOM 638 CA MET A 40 -1.958 -10.773 3.578 1.00 0.00 C ATOM 639 C MET A 40 -3.406 -10.475 3.233 1.00 0.00 C ATOM 640 O MET A 40 -4.300 -11.292 3.444 1.00 0.00 O ATOM 641 CB MET A 40 -1.569 -9.966 4.818 1.00 0.00 C ATOM 642 CG MET A 40 -0.162 -10.219 5.325 1.00 0.00 C ATOM 643 SD MET A 40 0.123 -9.464 6.939 1.00 0.00 S ATOM 644 CE MET A 40 -0.460 -7.795 6.642 1.00 0.00 C ATOM 0 H MET A 40 -0.348 -9.798 2.628 1.00 0.00 H new ATOM 0 HA MET A 40 -1.827 -11.831 3.803 1.00 0.00 H new ATOM 0 HB2 MET A 40 -1.673 -8.905 4.591 1.00 0.00 H new ATOM 0 HB3 MET A 40 -2.275 -10.192 5.618 1.00 0.00 H new ATOM 0 HG2 MET A 40 0.011 -11.293 5.392 1.00 0.00 H new ATOM 0 HG3 MET A 40 0.558 -9.824 4.608 1.00 0.00 H new ATOM 0 HE1 MET A 40 -0.112 -7.140 7.441 1.00 0.00 H new ATOM 0 HE2 MET A 40 -0.074 -7.439 5.687 1.00 0.00 H new ATOM 0 HE3 MET A 40 -1.550 -7.789 6.617 1.00 0.00 H new ATOM 654 N VAL A 41 -3.619 -9.284 2.702 1.00 0.00 N ATOM 655 CA VAL A 41 -4.909 -8.903 2.171 1.00 0.00 C ATOM 656 C VAL A 41 -4.889 -9.065 0.658 1.00 0.00 C ATOM 657 O VAL A 41 -4.046 -8.473 -0.027 1.00 0.00 O ATOM 658 CB VAL A 41 -5.280 -7.451 2.562 1.00 0.00 C ATOM 659 CG1 VAL A 41 -4.180 -6.470 2.178 1.00 0.00 C ATOM 660 CG2 VAL A 41 -6.609 -7.048 1.936 1.00 0.00 C ATOM 0 H VAL A 41 -2.905 -8.560 2.628 1.00 0.00 H new ATOM 0 HA VAL A 41 -5.671 -9.553 2.600 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.386 -7.417 3.646 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.475 -5.461 2.467 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.257 -6.740 2.691 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.020 -6.506 1.100 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -6.851 -6.025 2.223 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.534 -7.112 0.850 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.394 -7.718 2.286 1.00 0.00 H new ATOM 670 N ASP A 42 -5.808 -9.869 0.139 1.00 0.00 N ATOM 671 CA ASP A 42 -5.834 -10.200 -1.260 1.00 0.00 C ATOM 672 C ASP A 42 -5.955 -8.963 -2.109 1.00 0.00 C ATOM 673 O ASP A 42 -6.554 -7.959 -1.714 1.00 0.00 O ATOM 674 CB ASP A 42 -6.962 -11.164 -1.562 1.00 0.00 C ATOM 675 CG ASP A 42 -8.328 -10.678 -1.120 1.00 0.00 C ATOM 676 OD1 ASP A 42 -8.519 -10.416 0.086 1.00 0.00 O ATOM 677 OD2 ASP A 42 -9.229 -10.579 -1.978 1.00 0.00 O ATOM 0 H ASP A 42 -6.552 -10.304 0.685 1.00 0.00 H new ATOM 0 HA ASP A 42 -4.890 -10.686 -1.505 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -6.986 -11.354 -2.635 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -6.752 -12.116 -1.075 1.00 0.00 H new ATOM 682 N ASP A 43 -5.329 -9.033 -3.258 1.00 0.00 N ATOM 683 CA ASP A 43 -5.133 -7.875 -4.089 1.00 0.00 C ATOM 684 C ASP A 43 -6.436 -7.371 -4.683 1.00 0.00 C ATOM 685 O ASP A 43 -6.908 -7.841 -5.715 1.00 0.00 O ATOM 686 CB ASP A 43 -4.099 -8.180 -5.179 1.00 0.00 C ATOM 687 CG ASP A 43 -4.468 -9.356 -6.071 1.00 0.00 C ATOM 688 OD1 ASP A 43 -4.756 -10.450 -5.538 1.00 0.00 O ATOM 689 OD2 ASP A 43 -4.432 -9.203 -7.308 1.00 0.00 O ATOM 0 H ASP A 43 -4.942 -9.895 -3.642 1.00 0.00 H new ATOM 0 HA ASP A 43 -4.750 -7.071 -3.461 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -3.968 -7.294 -5.800 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -3.138 -8.383 -4.707 1.00 0.00 H new ATOM 694 N ASP A 44 -7.007 -6.396 -3.997 1.00 0.00 N ATOM 695 CA ASP A 44 -8.118 -5.633 -4.516 1.00 0.00 C ATOM 696 C ASP A 44 -7.583 -4.304 -4.987 1.00 0.00 C ATOM 697 O ASP A 44 -7.325 -3.418 -4.175 1.00 0.00 O ATOM 698 CB ASP A 44 -9.186 -5.404 -3.445 1.00 0.00 C ATOM 699 CG ASP A 44 -10.453 -4.820 -4.034 1.00 0.00 C ATOM 700 OD1 ASP A 44 -10.519 -3.590 -4.222 1.00 0.00 O ATOM 701 OD2 ASP A 44 -11.391 -5.591 -4.316 1.00 0.00 O ATOM 0 H ASP A 44 -6.709 -6.114 -3.063 1.00 0.00 H new ATOM 0 HA ASP A 44 -8.584 -6.183 -5.334 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -9.416 -6.349 -2.952 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -8.797 -4.732 -2.680 1.00 0.00 H new ATOM 706 N PRO A 45 -7.377 -4.152 -6.294 1.00 0.00 N ATOM 707 CA PRO A 45 -6.737 -2.969 -6.845 1.00 0.00 C ATOM 708 C PRO A 45 -7.514 -1.698 -6.542 1.00 0.00 C ATOM 709 O PRO A 45 -6.926 -0.633 -6.393 1.00 0.00 O ATOM 710 CB PRO A 45 -6.690 -3.240 -8.348 1.00 0.00 C ATOM 711 CG PRO A 45 -6.897 -4.704 -8.491 1.00 0.00 C ATOM 712 CD PRO A 45 -7.759 -5.107 -7.341 1.00 0.00 C ATOM 0 HA PRO A 45 -5.751 -2.803 -6.411 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -7.465 -2.681 -8.873 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -5.734 -2.935 -8.773 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -7.377 -4.940 -9.441 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -5.946 -5.237 -8.473 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -8.819 -5.035 -7.586 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -7.571 -6.137 -7.037 1.00 0.00 H new ATOM 720 N LEU A 46 -8.830 -1.816 -6.414 1.00 0.00 N ATOM 721 CA LEU A 46 -9.659 -0.655 -6.149 1.00 0.00 C ATOM 722 C LEU A 46 -9.471 -0.202 -4.700 1.00 0.00 C ATOM 723 O LEU A 46 -9.349 0.993 -4.434 1.00 0.00 O ATOM 724 CB LEU A 46 -11.128 -0.986 -6.450 1.00 0.00 C ATOM 725 CG LEU A 46 -12.084 0.209 -6.601 1.00 0.00 C ATOM 726 CD1 LEU A 46 -12.472 0.783 -5.249 1.00 0.00 C ATOM 727 CD2 LEU A 46 -11.462 1.284 -7.478 1.00 0.00 C ATOM 0 H LEU A 46 -9.339 -2.697 -6.489 1.00 0.00 H new ATOM 0 HA LEU A 46 -9.359 0.167 -6.799 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -11.164 -1.570 -7.369 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -11.504 -1.625 -5.651 1.00 0.00 H new ATOM 0 HG LEU A 46 -12.993 -0.152 -7.083 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -13.148 1.626 -5.392 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -12.970 0.015 -4.657 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.577 1.121 -4.727 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -12.153 2.121 -7.573 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -10.533 1.630 -7.025 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -11.253 0.872 -8.465 1.00 0.00 H new ATOM 739 N TRP A 47 -9.374 -1.153 -3.778 1.00 0.00 N ATOM 740 CA TRP A 47 -9.133 -0.814 -2.379 1.00 0.00 C ATOM 741 C TRP A 47 -7.673 -0.470 -2.157 1.00 0.00 C ATOM 742 O TRP A 47 -7.352 0.421 -1.384 1.00 0.00 O ATOM 743 CB TRP A 47 -9.538 -1.947 -1.439 1.00 0.00 C ATOM 744 CG TRP A 47 -9.276 -1.602 -0.003 1.00 0.00 C ATOM 745 CD1 TRP A 47 -9.897 -0.637 0.725 1.00 0.00 C ATOM 746 CD2 TRP A 47 -8.311 -2.197 0.864 1.00 0.00 C ATOM 747 NE1 TRP A 47 -9.389 -0.603 2.002 1.00 0.00 N ATOM 748 CE2 TRP A 47 -8.414 -1.554 2.112 1.00 0.00 C ATOM 749 CE3 TRP A 47 -7.380 -3.216 0.707 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -7.610 -1.900 3.196 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -6.580 -3.561 1.780 1.00 0.00 C ATOM 752 CH2 TRP A 47 -6.701 -2.907 3.013 1.00 0.00 C ATOM 0 H TRP A 47 -9.457 -2.152 -3.969 1.00 0.00 H new ATOM 0 HA TRP A 47 -9.751 0.054 -2.151 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -10.597 -2.168 -1.572 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -8.988 -2.851 -1.702 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -10.678 0.010 0.354 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -9.690 0.028 2.745 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -7.283 -3.730 -0.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -7.701 -1.393 4.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.849 -4.348 1.666 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.065 -3.203 3.834 1.00 0.00 H new ATOM 763 N LYS A 48 -6.786 -1.180 -2.835 1.00 0.00 N ATOM 764 CA LYS A 48 -5.367 -0.890 -2.738 1.00 0.00 C ATOM 765 C LYS A 48 -5.087 0.518 -3.255 1.00 0.00 C ATOM 766 O LYS A 48 -4.193 1.190 -2.759 1.00 0.00 O ATOM 767 CB LYS A 48 -4.533 -1.935 -3.491 1.00 0.00 C ATOM 768 CG LYS A 48 -4.031 -3.080 -2.618 1.00 0.00 C ATOM 769 CD LYS A 48 -5.171 -3.785 -1.911 1.00 0.00 C ATOM 770 CE LYS A 48 -4.684 -4.877 -0.958 1.00 0.00 C ATOM 771 NZ LYS A 48 -3.884 -5.937 -1.647 1.00 0.00 N ATOM 0 H LYS A 48 -7.022 -1.956 -3.454 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.074 -0.939 -1.689 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.134 -2.347 -4.302 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.677 -1.439 -3.949 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.486 -3.796 -3.234 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.328 -2.694 -1.880 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -5.755 -3.054 -1.352 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.837 -4.225 -2.653 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -4.078 -4.424 -0.174 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.544 -5.337 -0.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.332 -6.863 -1.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.844 -5.734 -2.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.919 -5.951 -1.259 1.00 0.00 H new ATOM 785 N LYS A 49 -5.873 0.972 -4.231 1.00 0.00 N ATOM 786 CA LYS A 49 -5.751 2.335 -4.724 1.00 0.00 C ATOM 787 C LYS A 49 -6.414 3.324 -3.769 1.00 0.00 C ATOM 788 O LYS A 49 -5.880 4.402 -3.511 1.00 0.00 O ATOM 789 CB LYS A 49 -6.397 2.472 -6.103 1.00 0.00 C ATOM 790 CG LYS A 49 -5.572 1.904 -7.237 1.00 0.00 C ATOM 791 CD LYS A 49 -6.273 2.120 -8.565 1.00 0.00 C ATOM 792 CE LYS A 49 -6.203 0.879 -9.430 1.00 0.00 C ATOM 793 NZ LYS A 49 -6.910 1.066 -10.724 1.00 0.00 N ATOM 0 H LYS A 49 -6.595 0.417 -4.690 1.00 0.00 H new ATOM 0 HA LYS A 49 -4.687 2.561 -4.795 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -7.366 1.973 -6.089 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.585 3.527 -6.300 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.592 2.380 -7.255 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -5.406 0.839 -7.076 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.315 2.386 -8.390 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.814 2.958 -9.089 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.160 0.627 -9.619 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.642 0.038 -8.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.839 0.195 -11.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.911 1.282 -10.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.475 1.853 -11.247 1.00 0.00 H new ATOM 807 N GLU A 50 -7.571 2.935 -3.230 1.00 0.00 N ATOM 808 CA GLU A 50 -8.306 3.776 -2.284 1.00 0.00 C ATOM 809 C GLU A 50 -7.480 4.026 -1.036 1.00 0.00 C ATOM 810 O GLU A 50 -7.367 5.156 -0.555 1.00 0.00 O ATOM 811 CB GLU A 50 -9.632 3.123 -1.882 1.00 0.00 C ATOM 812 CG GLU A 50 -10.731 3.257 -2.917 1.00 0.00 C ATOM 813 CD GLU A 50 -12.104 2.992 -2.334 1.00 0.00 C ATOM 814 OE1 GLU A 50 -12.301 1.925 -1.717 1.00 0.00 O ATOM 815 OE2 GLU A 50 -12.984 3.868 -2.468 1.00 0.00 O ATOM 0 H GLU A 50 -8.020 2.042 -3.433 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.511 4.724 -2.781 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.458 2.065 -1.688 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.973 3.567 -0.947 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -10.707 4.260 -3.342 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.545 2.560 -3.734 1.00 0.00 H new ATOM 822 N MET A 51 -6.897 2.965 -0.524 1.00 0.00 N ATOM 823 CA MET A 51 -6.117 3.041 0.685 1.00 0.00 C ATOM 824 C MET A 51 -4.797 3.769 0.404 1.00 0.00 C ATOM 825 O MET A 51 -4.291 4.507 1.250 1.00 0.00 O ATOM 826 CB MET A 51 -5.896 1.626 1.254 1.00 0.00 C ATOM 827 CG MET A 51 -4.527 1.017 0.984 1.00 0.00 C ATOM 828 SD MET A 51 -3.271 1.673 2.086 1.00 0.00 S ATOM 829 CE MET A 51 -3.870 0.977 3.608 1.00 0.00 C ATOM 0 H MET A 51 -6.951 2.032 -0.933 1.00 0.00 H new ATOM 0 HA MET A 51 -6.653 3.615 1.441 1.00 0.00 H new ATOM 0 HB2 MET A 51 -6.054 1.658 2.332 1.00 0.00 H new ATOM 0 HB3 MET A 51 -6.657 0.964 0.840 1.00 0.00 H new ATOM 0 HG2 MET A 51 -4.582 -0.065 1.100 1.00 0.00 H new ATOM 0 HG3 MET A 51 -4.241 1.212 -0.049 1.00 0.00 H new ATOM 0 HE1 MET A 51 -3.025 0.682 4.230 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.468 1.719 4.137 1.00 0.00 H new ATOM 0 HE3 MET A 51 -4.484 0.103 3.391 1.00 0.00 H new ATOM 839 N PHE A 52 -4.270 3.589 -0.808 1.00 0.00 N ATOM 840 CA PHE A 52 -3.003 4.207 -1.194 1.00 0.00 C ATOM 841 C PHE A 52 -3.144 5.714 -1.358 1.00 0.00 C ATOM 842 O PHE A 52 -2.255 6.471 -0.968 1.00 0.00 O ATOM 843 CB PHE A 52 -2.489 3.589 -2.498 1.00 0.00 C ATOM 844 CG PHE A 52 -1.311 4.308 -3.099 1.00 0.00 C ATOM 845 CD1 PHE A 52 -0.148 4.502 -2.371 1.00 0.00 C ATOM 846 CD2 PHE A 52 -1.369 4.779 -4.402 1.00 0.00 C ATOM 847 CE1 PHE A 52 0.933 5.153 -2.931 1.00 0.00 C ATOM 848 CE2 PHE A 52 -0.288 5.432 -4.965 1.00 0.00 C ATOM 849 CZ PHE A 52 0.863 5.619 -4.229 1.00 0.00 C ATOM 0 H PHE A 52 -4.701 3.021 -1.537 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.286 4.019 -0.395 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -2.210 2.552 -2.310 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.301 3.574 -3.225 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.087 4.140 -1.355 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.268 4.634 -4.983 1.00 0.00 H new ATOM 0 HE1 PHE A 52 1.834 5.298 -2.353 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.345 5.795 -5.980 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.708 6.129 -4.667 1.00 0.00 H new ATOM 859 N GLU A 53 -4.267 6.156 -1.905 1.00 0.00 N ATOM 860 CA GLU A 53 -4.501 7.582 -2.064 1.00 0.00 C ATOM 861 C GLU A 53 -4.779 8.211 -0.713 1.00 0.00 C ATOM 862 O GLU A 53 -4.575 9.403 -0.509 1.00 0.00 O ATOM 863 CB GLU A 53 -5.635 7.849 -3.043 1.00 0.00 C ATOM 864 CG GLU A 53 -6.954 7.312 -2.593 1.00 0.00 C ATOM 865 CD GLU A 53 -7.990 7.345 -3.689 1.00 0.00 C ATOM 866 OE1 GLU A 53 -7.917 6.503 -4.606 1.00 0.00 O ATOM 867 OE2 GLU A 53 -8.884 8.217 -3.644 1.00 0.00 O ATOM 0 H GLU A 53 -5.021 5.557 -2.242 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.604 8.039 -2.482 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.724 8.924 -3.198 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.383 7.408 -4.007 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -6.827 6.286 -2.247 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.309 7.894 -1.742 1.00 0.00 H new ATOM 874 N LYS A 54 -5.223 7.386 0.222 1.00 0.00 N ATOM 875 CA LYS A 54 -5.345 7.815 1.606 1.00 0.00 C ATOM 876 C LYS A 54 -3.970 7.946 2.240 1.00 0.00 C ATOM 877 O LYS A 54 -3.730 8.860 3.020 1.00 0.00 O ATOM 878 CB LYS A 54 -6.231 6.881 2.414 1.00 0.00 C ATOM 879 CG LYS A 54 -6.171 7.146 3.912 1.00 0.00 C ATOM 880 CD LYS A 54 -5.217 6.200 4.594 1.00 0.00 C ATOM 881 CE LYS A 54 -5.783 4.801 4.608 1.00 0.00 C ATOM 882 NZ LYS A 54 -6.863 4.642 5.620 1.00 0.00 N ATOM 0 H LYS A 54 -5.503 6.421 0.049 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.827 8.793 1.610 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.262 6.984 2.074 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -5.933 5.850 2.221 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.857 8.175 4.090 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -7.166 7.037 4.344 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -4.257 6.206 4.077 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.031 6.534 5.615 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -6.175 4.559 3.620 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -4.984 4.090 4.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -7.152 3.644 5.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -6.513 4.944 6.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -7.680 5.227 5.351 1.00 0.00 H new ATOM 896 N TYR A 55 -3.062 7.052 1.889 1.00 0.00 N ATOM 897 CA TYR A 55 -1.692 7.140 2.380 1.00 0.00 C ATOM 898 C TYR A 55 -1.005 8.381 1.815 1.00 0.00 C ATOM 899 O TYR A 55 -0.029 8.870 2.372 1.00 0.00 O ATOM 900 CB TYR A 55 -0.914 5.867 2.006 1.00 0.00 C ATOM 901 CG TYR A 55 0.580 5.914 2.296 1.00 0.00 C ATOM 902 CD1 TYR A 55 1.108 5.514 3.528 1.00 0.00 C ATOM 903 CD2 TYR A 55 1.463 6.368 1.326 1.00 0.00 C ATOM 904 CE1 TYR A 55 2.478 5.571 3.772 1.00 0.00 C ATOM 905 CE2 TYR A 55 2.819 6.431 1.563 1.00 0.00 C ATOM 906 CZ TYR A 55 3.322 6.032 2.781 1.00 0.00 C ATOM 907 OH TYR A 55 4.677 6.114 3.011 1.00 0.00 O ATOM 0 H TYR A 55 -3.243 6.261 1.271 1.00 0.00 H new ATOM 0 HA TYR A 55 -1.710 7.226 3.466 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -1.347 5.024 2.545 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -1.056 5.672 0.943 1.00 0.00 H new ATOM 0 HD1 TYR A 55 0.444 5.156 4.301 1.00 0.00 H new ATOM 0 HD2 TYR A 55 1.079 6.678 0.365 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.876 5.258 4.726 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.486 6.793 0.795 1.00 0.00 H new ATOM 0 HH TYR A 55 5.117 6.517 2.233 1.00 0.00 H new ATOM 917 N LEU A 56 -1.519 8.885 0.702 1.00 0.00 N ATOM 918 CA LEU A 56 -0.959 10.078 0.089 1.00 0.00 C ATOM 919 C LEU A 56 -1.691 11.354 0.508 1.00 0.00 C ATOM 920 O LEU A 56 -1.073 12.406 0.664 1.00 0.00 O ATOM 921 CB LEU A 56 -1.016 9.950 -1.429 1.00 0.00 C ATOM 922 CG LEU A 56 -0.236 8.781 -2.017 1.00 0.00 C ATOM 923 CD1 LEU A 56 -0.261 8.840 -3.536 1.00 0.00 C ATOM 924 CD2 LEU A 56 1.188 8.787 -1.502 1.00 0.00 C ATOM 0 H LEU A 56 -2.318 8.488 0.208 1.00 0.00 H new ATOM 0 HA LEU A 56 0.072 10.159 0.432 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.060 9.856 -1.730 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.640 10.874 -1.869 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.709 7.850 -1.703 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.300 7.999 -3.942 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.292 8.791 -3.885 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.191 9.773 -3.871 1.00 0.00 H new ATOM 0 HD21 LEU A 56 1.733 7.946 -1.930 1.00 0.00 H new ATOM 0 HD22 LEU A 56 1.675 9.719 -1.789 1.00 0.00 H new ATOM 0 HD23 LEU A 56 1.182 8.700 -0.415 1.00 0.00 H new ATOM 936 N SER A 57 -2.998 11.262 0.694 1.00 0.00 N ATOM 937 CA SER A 57 -3.795 12.424 1.062 1.00 0.00 C ATOM 938 C SER A 57 -3.842 12.583 2.574 1.00 0.00 C ATOM 939 O SER A 57 -3.490 13.632 3.115 1.00 0.00 O ATOM 940 CB SER A 57 -5.206 12.300 0.490 1.00 0.00 C ATOM 941 OG SER A 57 -6.019 13.403 0.866 1.00 0.00 O ATOM 0 H SER A 57 -3.530 10.397 0.597 1.00 0.00 H new ATOM 0 HA SER A 57 -3.327 13.314 0.641 1.00 0.00 H new ATOM 0 HB2 SER A 57 -5.155 12.238 -0.597 1.00 0.00 H new ATOM 0 HB3 SER A 57 -5.662 11.374 0.841 1.00 0.00 H new ATOM 0 HG SER A 57 -6.915 13.295 0.483 1.00 0.00 H new ATOM 947 N ASN A 58 -4.275 11.534 3.250 1.00 0.00 N ATOM 948 CA ASN A 58 -4.351 11.537 4.700 1.00 0.00 C ATOM 949 C ASN A 58 -2.971 11.347 5.301 1.00 0.00 C ATOM 950 O ASN A 58 -2.548 12.128 6.154 1.00 0.00 O ATOM 951 CB ASN A 58 -5.289 10.435 5.186 1.00 0.00 C ATOM 952 CG ASN A 58 -6.756 10.814 5.082 1.00 0.00 C ATOM 953 OD1 ASN A 58 -7.610 9.954 4.871 1.00 0.00 O ATOM 954 ND2 ASN A 58 -7.065 12.094 5.226 1.00 0.00 N ATOM 0 H ASN A 58 -4.581 10.664 2.815 1.00 0.00 H new ATOM 0 HA ASN A 58 -4.745 12.501 5.022 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -5.111 9.531 4.603 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -5.054 10.197 6.223 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -8.038 12.394 5.163 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -6.330 12.780 5.400 1.00 0.00 H new ATOM 961 N ARG A 59 -2.281 10.305 4.839 1.00 0.00 N ATOM 962 CA ARG A 59 -0.924 9.995 5.297 1.00 0.00 C ATOM 963 C ARG A 59 -0.937 9.556 6.757 1.00 0.00 C ATOM 964 O ARG A 59 -0.692 10.403 7.640 1.00 0.00 O ATOM 965 CB ARG A 59 0.025 11.194 5.113 1.00 0.00 C ATOM 966 CG ARG A 59 0.421 11.464 3.668 1.00 0.00 C ATOM 967 CD ARG A 59 1.362 12.653 3.553 1.00 0.00 C ATOM 968 NE ARG A 59 2.028 12.704 2.249 1.00 0.00 N ATOM 969 CZ ARG A 59 2.006 13.765 1.438 1.00 0.00 C ATOM 970 NH1 ARG A 59 1.314 14.852 1.765 1.00 0.00 N ATOM 971 NH2 ARG A 59 2.685 13.741 0.300 1.00 0.00 N ATOM 972 OXT ARG A 59 -1.208 8.364 7.020 1.00 0.00 O ATOM 0 H ARG A 59 -2.642 9.655 4.141 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.552 9.175 4.683 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -0.452 12.086 5.519 1.00 0.00 H new ATOM 0 HB3 ARG A 59 0.928 11.021 5.699 1.00 0.00 H new ATOM 0 HG2 ARG A 59 0.901 10.579 3.251 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -0.474 11.650 3.075 1.00 0.00 H new ATOM 0 HD2 ARG A 59 0.802 13.575 3.710 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.113 12.598 4.341 1.00 0.00 H new ATOM 0 HE ARG A 59 2.541 11.878 1.941 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.794 14.881 2.642 1.00 0.00 H new ATOM 0 HH12 ARG A 59 1.303 15.657 1.139 1.00 0.00 H new ATOM 0 HH21 ARG A 59 3.223 12.913 0.045 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.669 14.550 -0.320 1.00 0.00 H new TER 986 ARG A 59