USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 325 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 17 ASN : amide:sc= -10.8! C(o=-11!,f=-14!) USER MOD Set 1.2: A 26 LYS NZ :NH3+ 162:sc= -0.286! (180deg=-2.44!) USER MOD Single : A 1 THR N :NH3+ 146:sc= 0.468 (180deg=0.0217) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.22 USER MOD Single : A 7 SER OG : rot 98:sc= 1.11 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.616 X(o=-0.62,f=-0.13) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 168:sc= 0.186 USER MOD Single : A 30 HIS : no HE2:sc= -4.05! C(o=-4!,f=-4.4!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 15.281 9.382 -3.211 1.00 0.00 N ATOM 2 CA THR A 1 15.011 7.951 -3.479 1.00 0.00 C ATOM 3 C THR A 1 15.630 7.104 -2.356 1.00 0.00 C ATOM 4 O THR A 1 16.423 6.208 -2.599 1.00 0.00 O ATOM 5 CB THR A 1 15.625 7.582 -4.838 1.00 0.00 C ATOM 6 OG1 THR A 1 15.750 8.760 -5.634 1.00 0.00 O ATOM 7 CG2 THR A 1 14.723 6.577 -5.559 1.00 0.00 C ATOM 0 H1 THR A 1 15.414 9.885 -4.112 1.00 0.00 H new ATOM 0 H2 THR A 1 14.477 9.797 -2.698 1.00 0.00 H new ATOM 0 H3 THR A 1 16.142 9.471 -2.634 1.00 0.00 H new ATOM 0 HA THR A 1 13.938 7.760 -3.509 1.00 0.00 H new ATOM 0 HB THR A 1 16.607 7.136 -4.681 1.00 0.00 H new ATOM 0 HG1 THR A 1 16.143 8.529 -6.501 1.00 0.00 H new ATOM 0 HG21 THR A 1 15.163 6.319 -6.522 1.00 0.00 H new ATOM 0 HG22 THR A 1 14.624 5.677 -4.952 1.00 0.00 H new ATOM 0 HG23 THR A 1 13.739 7.019 -5.716 1.00 0.00 H new ATOM 17 N VAL A 2 15.284 7.390 -1.124 1.00 0.00 N ATOM 18 CA VAL A 2 15.857 6.626 0.026 1.00 0.00 C ATOM 19 C VAL A 2 15.879 5.131 -0.299 1.00 0.00 C ATOM 20 O VAL A 2 16.781 4.421 0.094 1.00 0.00 O ATOM 21 CB VAL A 2 15.012 6.864 1.285 1.00 0.00 C ATOM 22 CG1 VAL A 2 15.427 8.184 1.935 1.00 0.00 C ATOM 23 CG2 VAL A 2 13.527 6.932 0.914 1.00 0.00 C ATOM 0 H VAL A 2 14.625 8.125 -0.865 1.00 0.00 H new ATOM 0 HA VAL A 2 16.876 6.970 0.205 1.00 0.00 H new ATOM 0 HB VAL A 2 15.173 6.041 1.982 1.00 0.00 H new ATOM 0 HG11 VAL A 2 14.827 8.354 2.829 1.00 0.00 H new ATOM 0 HG12 VAL A 2 16.481 8.139 2.208 1.00 0.00 H new ATOM 0 HG13 VAL A 2 15.269 9.001 1.232 1.00 0.00 H new ATOM 0 HG21 VAL A 2 12.935 7.101 1.813 1.00 0.00 H new ATOM 0 HG22 VAL A 2 13.364 7.751 0.213 1.00 0.00 H new ATOM 0 HG23 VAL A 2 13.224 5.993 0.451 1.00 0.00 H new ATOM 33 N PHE A 3 14.909 4.652 -1.031 1.00 0.00 N ATOM 34 CA PHE A 3 14.897 3.204 -1.399 1.00 0.00 C ATOM 35 C PHE A 3 16.256 2.829 -1.991 1.00 0.00 C ATOM 36 O PHE A 3 16.801 1.776 -1.711 1.00 0.00 O ATOM 37 CB PHE A 3 13.801 2.927 -2.437 1.00 0.00 C ATOM 38 CG PHE A 3 12.678 3.927 -2.288 1.00 0.00 C ATOM 39 CD1 PHE A 3 11.997 4.042 -1.071 1.00 0.00 C ATOM 40 CD2 PHE A 3 12.323 4.743 -3.368 1.00 0.00 C ATOM 41 CE1 PHE A 3 10.961 4.973 -0.934 1.00 0.00 C ATOM 42 CE2 PHE A 3 11.287 5.672 -3.232 1.00 0.00 C ATOM 43 CZ PHE A 3 10.606 5.788 -2.014 1.00 0.00 C ATOM 0 H PHE A 3 14.126 5.198 -1.390 1.00 0.00 H new ATOM 0 HA PHE A 3 14.698 2.611 -0.507 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.219 2.985 -3.442 1.00 0.00 H new ATOM 0 HB3 PHE A 3 13.416 1.915 -2.310 1.00 0.00 H new ATOM 0 HD1 PHE A 3 12.271 3.412 -0.237 1.00 0.00 H new ATOM 0 HD2 PHE A 3 12.849 4.655 -4.307 1.00 0.00 H new ATOM 0 HE1 PHE A 3 10.436 5.062 0.005 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.012 6.300 -4.066 1.00 0.00 H new ATOM 0 HZ PHE A 3 9.807 6.507 -1.908 1.00 0.00 H new ATOM 53 N ALA A 4 16.836 3.712 -2.759 1.00 0.00 N ATOM 54 CA ALA A 4 18.191 3.444 -3.315 1.00 0.00 C ATOM 55 C ALA A 4 19.188 3.402 -2.162 1.00 0.00 C ATOM 56 O ALA A 4 19.969 2.479 -2.038 1.00 0.00 O ATOM 57 CB ALA A 4 18.581 4.562 -4.288 1.00 0.00 C ATOM 0 H ALA A 4 16.428 4.608 -3.025 1.00 0.00 H new ATOM 0 HA ALA A 4 18.193 2.493 -3.848 1.00 0.00 H new ATOM 0 HB1 ALA A 4 19.573 4.362 -4.693 1.00 0.00 H new ATOM 0 HB2 ALA A 4 17.858 4.604 -5.103 1.00 0.00 H new ATOM 0 HB3 ALA A 4 18.589 5.516 -3.761 1.00 0.00 H new ATOM 63 N PHE A 5 19.126 4.370 -1.285 1.00 0.00 N ATOM 64 CA PHE A 5 20.031 4.362 -0.099 1.00 0.00 C ATOM 65 C PHE A 5 19.832 3.060 0.669 1.00 0.00 C ATOM 66 O PHE A 5 20.760 2.316 0.880 1.00 0.00 O ATOM 67 CB PHE A 5 19.696 5.543 0.818 1.00 0.00 C ATOM 68 CG PHE A 5 20.968 6.146 1.368 1.00 0.00 C ATOM 69 CD1 PHE A 5 21.861 6.793 0.508 1.00 0.00 C ATOM 70 CD2 PHE A 5 21.249 6.066 2.737 1.00 0.00 C ATOM 71 CE1 PHE A 5 23.036 7.359 1.015 1.00 0.00 C ATOM 72 CE2 PHE A 5 22.425 6.633 3.245 1.00 0.00 C ATOM 73 CZ PHE A 5 23.318 7.280 2.383 1.00 0.00 C ATOM 0 H PHE A 5 18.489 5.164 -1.339 1.00 0.00 H new ATOM 0 HA PHE A 5 21.066 4.446 -0.432 1.00 0.00 H new ATOM 0 HB2 PHE A 5 19.136 6.297 0.264 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.058 5.209 1.637 1.00 0.00 H new ATOM 0 HD1 PHE A 5 21.644 6.856 -0.548 1.00 0.00 H new ATOM 0 HD2 PHE A 5 20.559 5.567 3.402 1.00 0.00 H new ATOM 0 HE1 PHE A 5 23.726 7.857 0.350 1.00 0.00 H new ATOM 0 HE2 PHE A 5 22.642 6.571 4.301 1.00 0.00 H new ATOM 0 HZ PHE A 5 24.224 7.718 2.774 1.00 0.00 H new ATOM 83 N ALA A 6 18.627 2.783 1.089 1.00 0.00 N ATOM 84 CA ALA A 6 18.365 1.527 1.852 1.00 0.00 C ATOM 85 C ALA A 6 18.905 0.330 1.068 1.00 0.00 C ATOM 86 O ALA A 6 19.519 -0.562 1.624 1.00 0.00 O ATOM 87 CB ALA A 6 16.854 1.358 2.060 1.00 0.00 C ATOM 0 H ALA A 6 17.810 3.374 0.936 1.00 0.00 H new ATOM 0 HA ALA A 6 18.862 1.583 2.820 1.00 0.00 H new ATOM 0 HB1 ALA A 6 16.664 0.441 2.617 1.00 0.00 H new ATOM 0 HB2 ALA A 6 16.466 2.209 2.619 1.00 0.00 H new ATOM 0 HB3 ALA A 6 16.357 1.304 1.091 1.00 0.00 H new ATOM 93 N SER A 7 18.671 0.304 -0.213 1.00 0.00 N ATOM 94 CA SER A 7 19.155 -0.834 -1.042 1.00 0.00 C ATOM 95 C SER A 7 20.681 -0.864 -1.028 1.00 0.00 C ATOM 96 O SER A 7 21.291 -1.812 -0.569 1.00 0.00 O ATOM 97 CB SER A 7 18.667 -0.650 -2.477 1.00 0.00 C ATOM 98 OG SER A 7 17.250 -0.499 -2.476 1.00 0.00 O ATOM 0 H SER A 7 18.163 1.026 -0.724 1.00 0.00 H new ATOM 0 HA SER A 7 18.771 -1.770 -0.637 1.00 0.00 H new ATOM 0 HB2 SER A 7 19.137 0.226 -2.924 1.00 0.00 H new ATOM 0 HB3 SER A 7 18.952 -1.510 -3.084 1.00 0.00 H new ATOM 0 HG SER A 7 17.022 0.453 -2.522 1.00 0.00 H new ATOM 104 N MET A 8 21.299 0.182 -1.503 1.00 0.00 N ATOM 105 CA MET A 8 22.782 0.241 -1.492 1.00 0.00 C ATOM 106 C MET A 8 23.271 -0.074 -0.084 1.00 0.00 C ATOM 107 O MET A 8 24.157 -0.876 0.113 1.00 0.00 O ATOM 108 CB MET A 8 23.234 1.650 -1.879 1.00 0.00 C ATOM 109 CG MET A 8 23.542 1.693 -3.375 1.00 0.00 C ATOM 110 SD MET A 8 24.241 3.310 -3.797 1.00 0.00 S ATOM 111 CE MET A 8 24.892 2.868 -5.428 1.00 0.00 C ATOM 0 H MET A 8 20.836 1.000 -1.899 1.00 0.00 H new ATOM 0 HA MET A 8 23.191 -0.479 -2.201 1.00 0.00 H new ATOM 0 HB2 MET A 8 22.455 2.373 -1.636 1.00 0.00 H new ATOM 0 HB3 MET A 8 24.118 1.930 -1.307 1.00 0.00 H new ATOM 0 HG2 MET A 8 24.244 0.901 -3.636 1.00 0.00 H new ATOM 0 HG3 MET A 8 22.633 1.516 -3.950 1.00 0.00 H new ATOM 0 HE1 MET A 8 25.374 3.737 -5.875 1.00 0.00 H new ATOM 0 HE2 MET A 8 25.620 2.063 -5.323 1.00 0.00 H new ATOM 0 HE3 MET A 8 24.075 2.537 -6.069 1.00 0.00 H new ATOM 121 N LEU A 9 22.675 0.537 0.892 1.00 0.00 N ATOM 122 CA LEU A 9 23.066 0.271 2.297 1.00 0.00 C ATOM 123 C LEU A 9 22.981 -1.232 2.567 1.00 0.00 C ATOM 124 O LEU A 9 23.980 -1.885 2.787 1.00 0.00 O ATOM 125 CB LEU A 9 22.113 1.027 3.234 1.00 0.00 C ATOM 126 CG LEU A 9 22.810 2.270 3.816 1.00 0.00 C ATOM 127 CD1 LEU A 9 23.895 1.834 4.807 1.00 0.00 C ATOM 128 CD2 LEU A 9 23.451 3.091 2.688 1.00 0.00 C ATOM 0 H LEU A 9 21.924 1.218 0.776 1.00 0.00 H new ATOM 0 HA LEU A 9 24.087 0.609 2.472 1.00 0.00 H new ATOM 0 HB2 LEU A 9 21.217 1.326 2.689 1.00 0.00 H new ATOM 0 HB3 LEU A 9 21.790 0.371 4.042 1.00 0.00 H new ATOM 0 HG LEU A 9 22.070 2.883 4.329 1.00 0.00 H new ATOM 0 HD11 LEU A 9 24.388 2.715 5.218 1.00 0.00 H new ATOM 0 HD12 LEU A 9 23.440 1.262 5.616 1.00 0.00 H new ATOM 0 HD13 LEU A 9 24.630 1.214 4.293 1.00 0.00 H new ATOM 0 HD21 LEU A 9 23.942 3.968 3.110 1.00 0.00 H new ATOM 0 HD22 LEU A 9 24.187 2.480 2.166 1.00 0.00 H new ATOM 0 HD23 LEU A 9 22.680 3.409 1.986 1.00 0.00 H new ATOM 140 N CYS A 10 21.800 -1.790 2.542 1.00 0.00 N ATOM 141 CA CYS A 10 21.664 -3.256 2.795 1.00 0.00 C ATOM 142 C CYS A 10 22.714 -4.009 1.975 1.00 0.00 C ATOM 143 O CYS A 10 23.352 -4.933 2.450 1.00 0.00 O ATOM 144 CB CYS A 10 20.265 -3.723 2.379 1.00 0.00 C ATOM 145 SG CYS A 10 19.563 -4.766 3.682 1.00 0.00 S ATOM 0 H CYS A 10 20.926 -1.297 2.358 1.00 0.00 H new ATOM 0 HA CYS A 10 21.812 -3.457 3.856 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.621 -2.862 2.201 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.319 -4.279 1.443 1.00 0.00 H new ATOM 0 HG CYS A 10 18.375 -5.160 3.330 1.00 0.00 H new ATOM 151 N LEU A 11 22.886 -3.631 0.739 1.00 0.00 N ATOM 152 CA LEU A 11 23.872 -4.336 -0.128 1.00 0.00 C ATOM 153 C LEU A 11 25.295 -3.888 0.222 1.00 0.00 C ATOM 154 O LEU A 11 26.059 -4.619 0.827 1.00 0.00 O ATOM 155 CB LEU A 11 23.588 -4.014 -1.600 1.00 0.00 C ATOM 156 CG LEU A 11 23.062 -5.265 -2.306 1.00 0.00 C ATOM 157 CD1 LEU A 11 22.438 -4.870 -3.641 1.00 0.00 C ATOM 158 CD2 LEU A 11 24.215 -6.241 -2.560 1.00 0.00 C ATOM 0 H LEU A 11 22.386 -2.863 0.291 1.00 0.00 H new ATOM 0 HA LEU A 11 23.782 -5.410 0.037 1.00 0.00 H new ATOM 0 HB2 LEU A 11 22.857 -3.209 -1.672 1.00 0.00 H new ATOM 0 HB3 LEU A 11 24.497 -3.664 -2.088 1.00 0.00 H new ATOM 0 HG LEU A 11 22.313 -5.744 -1.675 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.063 -5.761 -4.145 1.00 0.00 H new ATOM 0 HD12 LEU A 11 21.614 -4.178 -3.467 1.00 0.00 H new ATOM 0 HD13 LEU A 11 23.190 -4.389 -4.266 1.00 0.00 H new ATOM 0 HD21 LEU A 11 23.835 -7.130 -3.063 1.00 0.00 H new ATOM 0 HD22 LEU A 11 24.966 -5.762 -3.188 1.00 0.00 H new ATOM 0 HD23 LEU A 11 24.666 -6.527 -1.610 1.00 0.00 H new ATOM 170 N LEU A 12 25.669 -2.723 -0.223 1.00 0.00 N ATOM 171 CA LEU A 12 27.061 -2.223 -0.023 1.00 0.00 C ATOM 172 C LEU A 12 27.469 -2.301 1.443 1.00 0.00 C ATOM 173 O LEU A 12 28.646 -2.298 1.762 1.00 0.00 O ATOM 174 CB LEU A 12 27.130 -0.762 -0.465 1.00 0.00 C ATOM 175 CG LEU A 12 27.857 -0.643 -1.810 1.00 0.00 C ATOM 176 CD1 LEU A 12 29.360 -0.850 -1.601 1.00 0.00 C ATOM 177 CD2 LEU A 12 27.327 -1.699 -2.791 1.00 0.00 C ATOM 0 H LEU A 12 25.058 -2.081 -0.728 1.00 0.00 H new ATOM 0 HA LEU A 12 27.737 -2.845 -0.611 1.00 0.00 H new ATOM 0 HB2 LEU A 12 26.123 -0.354 -0.552 1.00 0.00 H new ATOM 0 HB3 LEU A 12 27.649 -0.171 0.290 1.00 0.00 H new ATOM 0 HG LEU A 12 27.678 0.350 -2.223 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.875 -0.765 -2.558 1.00 0.00 H new ATOM 0 HD12 LEU A 12 29.740 -0.092 -0.916 1.00 0.00 H new ATOM 0 HD13 LEU A 12 29.536 -1.840 -1.181 1.00 0.00 H new ATOM 0 HD21 LEU A 12 27.850 -1.606 -3.743 1.00 0.00 H new ATOM 0 HD22 LEU A 12 27.496 -2.694 -2.380 1.00 0.00 H new ATOM 0 HD23 LEU A 12 26.259 -1.547 -2.947 1.00 0.00 H new ATOM 189 N ASN A 13 26.533 -2.279 2.346 1.00 0.00 N ATOM 190 CA ASN A 13 26.919 -2.260 3.779 1.00 0.00 C ATOM 191 C ASN A 13 27.288 -3.662 4.223 1.00 0.00 C ATOM 192 O ASN A 13 28.415 -3.936 4.577 1.00 0.00 O ATOM 193 CB ASN A 13 25.769 -1.758 4.650 1.00 0.00 C ATOM 194 CG ASN A 13 26.305 -1.441 6.046 1.00 0.00 C ATOM 195 OD1 ASN A 13 26.140 -2.218 6.965 1.00 0.00 O ATOM 196 ND2 ASN A 13 26.965 -0.334 6.241 1.00 0.00 N ATOM 0 H ASN A 13 25.531 -2.273 2.157 1.00 0.00 H new ATOM 0 HA ASN A 13 27.769 -1.587 3.892 1.00 0.00 H new ATOM 0 HB2 ASN A 13 25.322 -0.868 4.207 1.00 0.00 H new ATOM 0 HB3 ASN A 13 24.985 -2.513 4.710 1.00 0.00 H new ATOM 0 HD21 ASN A 13 27.342 -0.121 7.164 1.00 0.00 H new ATOM 0 HD22 ASN A 13 27.104 0.319 5.470 1.00 0.00 H new ATOM 203 N SER A 14 26.319 -4.516 4.325 1.00 0.00 N ATOM 204 CA SER A 14 26.576 -5.860 4.901 1.00 0.00 C ATOM 205 C SER A 14 27.645 -6.598 4.084 1.00 0.00 C ATOM 206 O SER A 14 28.464 -7.320 4.628 1.00 0.00 O ATOM 207 CB SER A 14 25.274 -6.657 4.906 1.00 0.00 C ATOM 208 OG SER A 14 25.431 -7.817 5.715 1.00 0.00 O ATOM 0 H SER A 14 25.357 -4.344 4.034 1.00 0.00 H new ATOM 0 HA SER A 14 26.943 -5.751 5.922 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.460 -6.041 5.288 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.007 -6.943 3.889 1.00 0.00 H new ATOM 0 HG SER A 14 24.595 -8.328 5.720 1.00 0.00 H new ATOM 214 N THR A 15 27.646 -6.446 2.787 1.00 0.00 N ATOM 215 CA THR A 15 28.658 -7.166 1.966 1.00 0.00 C ATOM 216 C THR A 15 30.045 -6.609 2.282 1.00 0.00 C ATOM 217 O THR A 15 31.019 -7.339 2.335 1.00 0.00 O ATOM 218 CB THR A 15 28.314 -7.014 0.471 1.00 0.00 C ATOM 219 OG1 THR A 15 29.157 -7.858 -0.302 1.00 0.00 O ATOM 220 CG2 THR A 15 28.496 -5.564 0.015 1.00 0.00 C ATOM 0 H THR A 15 26.995 -5.859 2.265 1.00 0.00 H new ATOM 0 HA THR A 15 28.652 -8.230 2.204 1.00 0.00 H new ATOM 0 HB THR A 15 27.271 -7.298 0.328 1.00 0.00 H new ATOM 0 HG1 THR A 15 28.935 -7.761 -1.252 1.00 0.00 H new ATOM 0 HG21 THR A 15 28.247 -5.481 -1.043 1.00 0.00 H new ATOM 0 HG22 THR A 15 27.839 -4.915 0.594 1.00 0.00 H new ATOM 0 HG23 THR A 15 29.532 -5.261 0.169 1.00 0.00 H new ATOM 228 N VAL A 16 30.133 -5.342 2.570 1.00 0.00 N ATOM 229 CA VAL A 16 31.445 -4.759 2.957 1.00 0.00 C ATOM 230 C VAL A 16 31.244 -3.336 3.441 1.00 0.00 C ATOM 231 O VAL A 16 31.163 -2.413 2.650 1.00 0.00 O ATOM 232 CB VAL A 16 32.391 -4.722 1.752 1.00 0.00 C ATOM 233 CG1 VAL A 16 33.351 -5.915 1.789 1.00 0.00 C ATOM 234 CG2 VAL A 16 31.592 -4.758 0.445 1.00 0.00 C ATOM 0 H VAL A 16 29.353 -4.685 2.554 1.00 0.00 H new ATOM 0 HA VAL A 16 31.876 -5.377 3.745 1.00 0.00 H new ATOM 0 HB VAL A 16 32.964 -3.796 1.800 1.00 0.00 H new ATOM 0 HG11 VAL A 16 34.016 -5.874 0.926 1.00 0.00 H new ATOM 0 HG12 VAL A 16 33.942 -5.879 2.704 1.00 0.00 H new ATOM 0 HG13 VAL A 16 32.780 -6.843 1.763 1.00 0.00 H new ATOM 0 HG21 VAL A 16 32.278 -4.731 -0.402 1.00 0.00 H new ATOM 0 HG22 VAL A 16 31.001 -5.673 0.405 1.00 0.00 H new ATOM 0 HG23 VAL A 16 30.927 -3.895 0.401 1.00 0.00 H new ATOM 244 N ASN A 17 31.266 -3.117 4.721 1.00 0.00 N ATOM 245 CA ASN A 17 31.182 -1.718 5.195 1.00 0.00 C ATOM 246 C ASN A 17 31.374 -1.609 6.706 1.00 0.00 C ATOM 247 O ASN A 17 32.141 -0.785 7.154 1.00 0.00 O ATOM 248 CB ASN A 17 29.841 -1.121 4.807 1.00 0.00 C ATOM 249 CG ASN A 17 30.007 0.378 4.739 1.00 0.00 C ATOM 250 OD1 ASN A 17 29.273 1.057 4.052 1.00 0.00 O ATOM 251 ND2 ASN A 17 30.980 0.913 5.404 1.00 0.00 N ATOM 0 H ASN A 17 31.337 -3.831 5.446 1.00 0.00 H new ATOM 0 HA ASN A 17 31.990 -1.163 4.718 1.00 0.00 H new ATOM 0 HB2 ASN A 17 29.512 -1.513 3.845 1.00 0.00 H new ATOM 0 HB3 ASN A 17 29.078 -1.388 5.538 1.00 0.00 H new ATOM 0 HD21 ASN A 17 31.139 1.919 5.355 1.00 0.00 H new ATOM 0 HD22 ASN A 17 31.588 0.328 5.977 1.00 0.00 H new ATOM 258 N PRO A 18 30.740 -2.439 7.490 1.00 0.00 N ATOM 259 CA PRO A 18 30.936 -2.411 8.962 1.00 0.00 C ATOM 260 C PRO A 18 32.344 -2.879 9.290 1.00 0.00 C ATOM 261 O PRO A 18 32.541 -3.876 9.961 1.00 0.00 O ATOM 262 CB PRO A 18 29.895 -3.382 9.527 1.00 0.00 C ATOM 263 CG PRO A 18 29.101 -3.906 8.369 1.00 0.00 C ATOM 264 CD PRO A 18 29.794 -3.482 7.076 1.00 0.00 C ATOM 0 HA PRO A 18 30.817 -1.413 9.384 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.381 -4.199 10.061 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.245 -2.876 10.241 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.027 -4.992 8.421 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.084 -3.516 8.399 1.00 0.00 H new ATOM 0 HD2 PRO A 18 30.309 -4.321 6.608 1.00 0.00 H new ATOM 0 HD3 PRO A 18 29.077 -3.101 6.348 1.00 0.00 H new ATOM 272 N ILE A 19 33.298 -2.317 8.609 1.00 0.00 N ATOM 273 CA ILE A 19 34.658 -2.892 8.641 1.00 0.00 C ATOM 274 C ILE A 19 35.705 -1.785 8.420 1.00 0.00 C ATOM 275 O ILE A 19 35.851 -0.893 9.234 1.00 0.00 O ATOM 276 CB ILE A 19 34.742 -3.953 7.537 1.00 0.00 C ATOM 277 CG1 ILE A 19 33.952 -3.482 6.313 1.00 0.00 C ATOM 278 CG2 ILE A 19 34.145 -5.273 8.040 1.00 0.00 C ATOM 279 CD1 ILE A 19 33.994 -4.561 5.237 1.00 0.00 C ATOM 0 H ILE A 19 33.190 -1.483 8.032 1.00 0.00 H new ATOM 0 HA ILE A 19 34.862 -3.348 9.610 1.00 0.00 H new ATOM 0 HB ILE A 19 35.787 -4.104 7.267 1.00 0.00 H new ATOM 0 HG12 ILE A 19 32.920 -3.271 6.592 1.00 0.00 H new ATOM 0 HG13 ILE A 19 34.374 -2.553 5.929 1.00 0.00 H new ATOM 0 HG21 ILE A 19 34.207 -6.024 7.252 1.00 0.00 H new ATOM 0 HG22 ILE A 19 34.702 -5.615 8.912 1.00 0.00 H new ATOM 0 HG23 ILE A 19 33.101 -5.119 8.314 1.00 0.00 H new ATOM 0 HD11 ILE A 19 33.432 -4.227 4.365 1.00 0.00 H new ATOM 0 HD12 ILE A 19 35.029 -4.750 4.951 1.00 0.00 H new ATOM 0 HD13 ILE A 19 33.551 -5.479 5.624 1.00 0.00 H new ATOM 291 N ILE A 20 36.446 -1.839 7.340 1.00 0.00 N ATOM 292 CA ILE A 20 37.490 -0.803 7.087 1.00 0.00 C ATOM 293 C ILE A 20 36.856 0.359 6.325 1.00 0.00 C ATOM 294 O ILE A 20 36.869 1.491 6.773 1.00 0.00 O ATOM 295 CB ILE A 20 38.638 -1.401 6.254 1.00 0.00 C ATOM 296 CG1 ILE A 20 38.632 -2.934 6.365 1.00 0.00 C ATOM 297 CG2 ILE A 20 39.975 -0.869 6.774 1.00 0.00 C ATOM 298 CD1 ILE A 20 37.840 -3.532 5.200 1.00 0.00 C ATOM 0 H ILE A 20 36.371 -2.559 6.622 1.00 0.00 H new ATOM 0 HA ILE A 20 37.893 -0.452 8.037 1.00 0.00 H new ATOM 0 HB ILE A 20 38.502 -1.115 5.211 1.00 0.00 H new ATOM 0 HG12 ILE A 20 39.654 -3.313 6.355 1.00 0.00 H new ATOM 0 HG13 ILE A 20 38.188 -3.238 7.313 1.00 0.00 H new ATOM 0 HG21 ILE A 20 40.789 -1.292 6.185 1.00 0.00 H new ATOM 0 HG22 ILE A 20 39.992 0.218 6.689 1.00 0.00 H new ATOM 0 HG23 ILE A 20 40.098 -1.153 7.819 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.838 -4.619 5.282 1.00 0.00 H new ATOM 0 HD12 ILE A 20 36.815 -3.164 5.230 1.00 0.00 H new ATOM 0 HD13 ILE A 20 38.303 -3.240 4.257 1.00 0.00 H new ATOM 310 N TYR A 21 36.261 0.087 5.194 1.00 0.00 N ATOM 311 CA TYR A 21 35.586 1.179 4.437 1.00 0.00 C ATOM 312 C TYR A 21 34.306 1.569 5.180 1.00 0.00 C ATOM 313 O TYR A 21 33.213 1.472 4.656 1.00 0.00 O ATOM 314 CB TYR A 21 35.270 0.737 2.996 1.00 0.00 C ATOM 315 CG TYR A 21 35.902 -0.603 2.693 1.00 0.00 C ATOM 316 CD1 TYR A 21 37.231 -0.664 2.254 1.00 0.00 C ATOM 317 CD2 TYR A 21 35.156 -1.779 2.830 1.00 0.00 C ATOM 318 CE1 TYR A 21 37.814 -1.901 1.957 1.00 0.00 C ATOM 319 CE2 TYR A 21 35.738 -3.015 2.528 1.00 0.00 C ATOM 320 CZ TYR A 21 37.068 -3.077 2.091 1.00 0.00 C ATOM 321 OH TYR A 21 37.638 -4.292 1.786 1.00 0.00 O ATOM 0 H TYR A 21 36.214 -0.837 4.765 1.00 0.00 H new ATOM 0 HA TYR A 21 36.250 2.041 4.372 1.00 0.00 H new ATOM 0 HB2 TYR A 21 34.190 0.674 2.859 1.00 0.00 H new ATOM 0 HB3 TYR A 21 35.638 1.484 2.293 1.00 0.00 H new ATOM 0 HD1 TYR A 21 37.806 0.244 2.145 1.00 0.00 H new ATOM 0 HD2 TYR A 21 34.132 -1.733 3.169 1.00 0.00 H new ATOM 0 HE1 TYR A 21 38.840 -1.948 1.624 1.00 0.00 H new ATOM 0 HE2 TYR A 21 35.162 -3.922 2.632 1.00 0.00 H new ATOM 0 HH TYR A 21 36.984 -5.007 1.935 1.00 0.00 H new ATOM 331 N ALA A 22 34.441 1.964 6.419 1.00 0.00 N ATOM 332 CA ALA A 22 33.251 2.320 7.244 1.00 0.00 C ATOM 333 C ALA A 22 32.577 3.576 6.681 1.00 0.00 C ATOM 334 O ALA A 22 32.462 4.580 7.353 1.00 0.00 O ATOM 335 CB ALA A 22 33.695 2.586 8.686 1.00 0.00 C ATOM 0 H ALA A 22 35.336 2.056 6.899 1.00 0.00 H new ATOM 0 HA ALA A 22 32.541 1.493 7.221 1.00 0.00 H new ATOM 0 HB1 ALA A 22 32.827 2.847 9.292 1.00 0.00 H new ATOM 0 HB2 ALA A 22 34.166 1.691 9.093 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.408 3.410 8.701 1.00 0.00 H new ATOM 341 N LEU A 23 32.105 3.513 5.463 1.00 0.00 N ATOM 342 CA LEU A 23 31.399 4.683 4.849 1.00 0.00 C ATOM 343 C LEU A 23 32.371 5.849 4.704 1.00 0.00 C ATOM 344 O LEU A 23 32.717 6.244 3.607 1.00 0.00 O ATOM 345 CB LEU A 23 30.212 5.105 5.727 1.00 0.00 C ATOM 346 CG LEU A 23 29.305 3.891 5.983 1.00 0.00 C ATOM 347 CD1 LEU A 23 29.440 3.434 7.440 1.00 0.00 C ATOM 348 CD2 LEU A 23 27.850 4.275 5.708 1.00 0.00 C ATOM 0 H LEU A 23 32.178 2.694 4.860 1.00 0.00 H new ATOM 0 HA LEU A 23 31.027 4.396 3.866 1.00 0.00 H new ATOM 0 HB2 LEU A 23 30.572 5.509 6.673 1.00 0.00 H new ATOM 0 HB3 LEU A 23 29.647 5.897 5.236 1.00 0.00 H new ATOM 0 HG LEU A 23 29.604 3.078 5.322 1.00 0.00 H new ATOM 0 HD11 LEU A 23 28.794 2.573 7.613 1.00 0.00 H new ATOM 0 HD12 LEU A 23 30.475 3.157 7.640 1.00 0.00 H new ATOM 0 HD13 LEU A 23 29.147 4.247 8.105 1.00 0.00 H new ATOM 0 HD21 LEU A 23 27.206 3.414 5.889 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.558 5.092 6.368 1.00 0.00 H new ATOM 0 HD23 LEU A 23 27.747 4.593 4.670 1.00 0.00 H new ATOM 360 N ARG A 24 32.864 6.363 5.793 1.00 0.00 N ATOM 361 CA ARG A 24 33.870 7.456 5.709 1.00 0.00 C ATOM 362 C ARG A 24 35.028 6.983 4.834 1.00 0.00 C ATOM 363 O ARG A 24 35.664 7.760 4.151 1.00 0.00 O ATOM 364 CB ARG A 24 34.385 7.800 7.112 1.00 0.00 C ATOM 365 CG ARG A 24 34.968 6.546 7.780 1.00 0.00 C ATOM 366 CD ARG A 24 36.498 6.572 7.681 1.00 0.00 C ATOM 367 NE ARG A 24 37.073 7.029 8.986 1.00 0.00 N ATOM 368 CZ ARG A 24 37.886 6.261 9.676 1.00 0.00 C ATOM 369 NH1 ARG A 24 38.220 5.077 9.234 1.00 0.00 N ATOM 370 NH2 ARG A 24 38.365 6.684 10.812 1.00 0.00 N ATOM 0 H ARG A 24 32.614 6.074 6.739 1.00 0.00 H new ATOM 0 HA ARG A 24 33.415 8.347 5.276 1.00 0.00 H new ATOM 0 HB2 ARG A 24 35.148 8.576 7.048 1.00 0.00 H new ATOM 0 HB3 ARG A 24 33.573 8.201 7.718 1.00 0.00 H new ATOM 0 HG2 ARG A 24 34.662 6.504 8.825 1.00 0.00 H new ATOM 0 HG3 ARG A 24 34.578 5.650 7.297 1.00 0.00 H new ATOM 0 HD2 ARG A 24 36.874 5.580 7.433 1.00 0.00 H new ATOM 0 HD3 ARG A 24 36.810 7.241 6.879 1.00 0.00 H new ATOM 0 HE ARG A 24 36.829 7.952 9.345 1.00 0.00 H new ATOM 0 HH11 ARG A 24 37.849 4.741 8.345 1.00 0.00 H new ATOM 0 HH12 ARG A 24 38.852 4.489 9.778 1.00 0.00 H new ATOM 0 HH21 ARG A 24 38.108 7.607 11.162 1.00 0.00 H new ATOM 0 HH22 ARG A 24 38.996 6.092 11.351 1.00 0.00 H new ATOM 384 N SER A 25 35.303 5.707 4.854 1.00 0.00 N ATOM 385 CA SER A 25 36.414 5.165 4.032 1.00 0.00 C ATOM 386 C SER A 25 35.837 4.330 2.881 1.00 0.00 C ATOM 387 O SER A 25 36.564 3.701 2.139 1.00 0.00 O ATOM 388 CB SER A 25 37.313 4.291 4.915 1.00 0.00 C ATOM 389 OG SER A 25 36.555 3.816 6.028 1.00 0.00 O ATOM 0 H SER A 25 34.800 5.015 5.409 1.00 0.00 H new ATOM 0 HA SER A 25 37.002 5.984 3.617 1.00 0.00 H new ATOM 0 HB2 SER A 25 37.703 3.451 4.340 1.00 0.00 H new ATOM 0 HB3 SER A 25 38.172 4.865 5.263 1.00 0.00 H new ATOM 0 HG SER A 25 37.052 3.105 6.483 1.00 0.00 H new ATOM 395 N LYS A 26 34.536 4.346 2.696 1.00 0.00 N ATOM 396 CA LYS A 26 33.947 3.579 1.558 1.00 0.00 C ATOM 397 C LYS A 26 34.572 4.089 0.266 1.00 0.00 C ATOM 398 O LYS A 26 34.858 3.329 -0.641 1.00 0.00 O ATOM 399 CB LYS A 26 32.426 3.769 1.505 1.00 0.00 C ATOM 400 CG LYS A 26 31.727 2.505 2.025 1.00 0.00 C ATOM 401 CD LYS A 26 31.770 1.402 0.967 1.00 0.00 C ATOM 402 CE LYS A 26 31.439 0.063 1.635 1.00 0.00 C ATOM 403 NZ LYS A 26 29.959 -0.117 1.692 1.00 0.00 N ATOM 0 H LYS A 26 33.867 4.851 3.277 1.00 0.00 H new ATOM 0 HA LYS A 26 34.151 2.516 1.690 1.00 0.00 H new ATOM 0 HB2 LYS A 26 32.136 4.630 2.107 1.00 0.00 H new ATOM 0 HB3 LYS A 26 32.111 3.975 0.482 1.00 0.00 H new ATOM 0 HG2 LYS A 26 32.213 2.162 2.938 1.00 0.00 H new ATOM 0 HG3 LYS A 26 30.692 2.733 2.281 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.055 1.614 0.172 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.757 1.360 0.506 1.00 0.00 H new ATOM 0 HE2 LYS A 26 31.894 -0.755 1.077 1.00 0.00 H new ATOM 0 HE3 LYS A 26 31.858 0.034 2.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 29.737 -1.120 1.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 29.570 0.453 2.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 29.537 0.190 0.792 1.00 0.00 H new ATOM 417 N ASP A 27 34.864 5.358 0.216 1.00 0.00 N ATOM 418 CA ASP A 27 35.567 5.912 -0.971 1.00 0.00 C ATOM 419 C ASP A 27 36.833 5.095 -1.202 1.00 0.00 C ATOM 420 O ASP A 27 37.133 4.680 -2.305 1.00 0.00 O ATOM 421 CB ASP A 27 35.947 7.368 -0.701 1.00 0.00 C ATOM 422 CG ASP A 27 36.745 7.920 -1.880 1.00 0.00 C ATOM 423 OD1 ASP A 27 36.130 8.277 -2.867 1.00 0.00 O ATOM 424 OD2 ASP A 27 37.956 7.992 -1.772 1.00 0.00 O ATOM 0 H ASP A 27 34.646 6.035 0.947 1.00 0.00 H new ATOM 0 HA ASP A 27 34.921 5.865 -1.848 1.00 0.00 H new ATOM 0 HB2 ASP A 27 35.049 7.965 -0.546 1.00 0.00 H new ATOM 0 HB3 ASP A 27 36.537 7.436 0.213 1.00 0.00 H new ATOM 429 N LEU A 28 37.549 4.822 -0.149 1.00 0.00 N ATOM 430 CA LEU A 28 38.779 3.994 -0.265 1.00 0.00 C ATOM 431 C LEU A 28 38.402 2.522 -0.454 1.00 0.00 C ATOM 432 O LEU A 28 39.246 1.659 -0.408 1.00 0.00 O ATOM 433 CB LEU A 28 39.621 4.140 1.010 1.00 0.00 C ATOM 434 CG LEU A 28 40.711 5.198 0.801 1.00 0.00 C ATOM 435 CD1 LEU A 28 41.692 4.732 -0.282 1.00 0.00 C ATOM 436 CD2 LEU A 28 40.070 6.519 0.370 1.00 0.00 C ATOM 0 H LEU A 28 37.332 5.140 0.796 1.00 0.00 H new ATOM 0 HA LEU A 28 39.354 4.333 -1.126 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.983 4.424 1.847 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.076 3.183 1.267 1.00 0.00 H new ATOM 0 HG LEU A 28 41.250 5.342 1.737 1.00 0.00 H new ATOM 0 HD11 LEU A 28 42.463 5.489 -0.425 1.00 0.00 H new ATOM 0 HD12 LEU A 28 42.156 3.795 0.026 1.00 0.00 H new ATOM 0 HD13 LEU A 28 41.155 4.580 -1.218 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.847 7.269 0.222 1.00 0.00 H new ATOM 0 HD22 LEU A 28 39.525 6.372 -0.563 1.00 0.00 H new ATOM 0 HD23 LEU A 28 39.381 6.858 1.143 1.00 0.00 H new ATOM 448 N ARG A 29 37.158 2.222 -0.704 1.00 0.00 N ATOM 449 CA ARG A 29 36.779 0.799 -0.944 1.00 0.00 C ATOM 450 C ARG A 29 36.822 0.533 -2.442 1.00 0.00 C ATOM 451 O ARG A 29 37.664 -0.194 -2.930 1.00 0.00 O ATOM 452 CB ARG A 29 35.367 0.535 -0.415 1.00 0.00 C ATOM 453 CG ARG A 29 35.098 -0.976 -0.365 1.00 0.00 C ATOM 454 CD ARG A 29 34.644 -1.461 -1.749 1.00 0.00 C ATOM 455 NE ARG A 29 34.083 -2.845 -1.660 1.00 0.00 N ATOM 456 CZ ARG A 29 34.860 -3.869 -1.409 1.00 0.00 C ATOM 457 NH1 ARG A 29 36.135 -3.685 -1.189 1.00 0.00 N ATOM 458 NH2 ARG A 29 34.357 -5.075 -1.384 1.00 0.00 N ATOM 0 H ARG A 29 36.392 2.894 -0.753 1.00 0.00 H new ATOM 0 HA ARG A 29 37.475 0.140 -0.425 1.00 0.00 H new ATOM 0 HB2 ARG A 29 35.256 0.965 0.580 1.00 0.00 H new ATOM 0 HB3 ARG A 29 34.633 1.022 -1.056 1.00 0.00 H new ATOM 0 HG2 ARG A 29 36.000 -1.507 -0.060 1.00 0.00 H new ATOM 0 HG3 ARG A 29 34.332 -1.195 0.378 1.00 0.00 H new ATOM 0 HD2 ARG A 29 33.891 -0.782 -2.150 1.00 0.00 H new ATOM 0 HD3 ARG A 29 35.487 -1.447 -2.440 1.00 0.00 H new ATOM 0 HE ARG A 29 33.083 -2.993 -1.796 1.00 0.00 H new ATOM 0 HH11 ARG A 29 36.526 -2.743 -1.213 1.00 0.00 H new ATOM 0 HH12 ARG A 29 36.739 -4.483 -0.994 1.00 0.00 H new ATOM 0 HH21 ARG A 29 33.362 -5.216 -1.560 1.00 0.00 H new ATOM 0 HH22 ARG A 29 34.959 -5.875 -1.189 1.00 0.00 H new ATOM 472 N HIS A 30 35.935 1.133 -3.180 1.00 0.00 N ATOM 473 CA HIS A 30 35.950 0.932 -4.650 1.00 0.00 C ATOM 474 C HIS A 30 37.193 1.609 -5.214 1.00 0.00 C ATOM 475 O HIS A 30 37.970 0.995 -5.908 1.00 0.00 O ATOM 476 CB HIS A 30 34.696 1.528 -5.291 1.00 0.00 C ATOM 477 CG HIS A 30 34.528 2.959 -4.858 1.00 0.00 C ATOM 478 ND1 HIS A 30 34.819 4.024 -5.701 1.00 0.00 N ATOM 479 CD2 HIS A 30 34.090 3.520 -3.680 1.00 0.00 C ATOM 480 CE1 HIS A 30 34.553 5.157 -5.027 1.00 0.00 C ATOM 481 NE2 HIS A 30 34.106 4.905 -3.796 1.00 0.00 N ATOM 0 H HIS A 30 35.203 1.751 -2.830 1.00 0.00 H new ATOM 0 HA HIS A 30 35.966 -0.135 -4.872 1.00 0.00 H new ATOM 0 HB2 HIS A 30 34.772 1.474 -6.377 1.00 0.00 H new ATOM 0 HB3 HIS A 30 33.820 0.947 -5.004 1.00 0.00 H new ATOM 0 HD1 HIS A 30 35.170 3.959 -6.656 1.00 0.00 H new ATOM 0 HD2 HIS A 30 33.782 2.970 -2.803 1.00 0.00 H new ATOM 0 HE1 HIS A 30 34.685 6.149 -5.433 1.00 0.00 H new ATOM 490 N ALA A 31 37.435 2.844 -4.854 1.00 0.00 N ATOM 491 CA ALA A 31 38.688 3.513 -5.308 1.00 0.00 C ATOM 492 C ALA A 31 39.858 2.570 -5.041 1.00 0.00 C ATOM 493 O ALA A 31 40.605 2.225 -5.925 1.00 0.00 O ATOM 494 CB ALA A 31 38.893 4.822 -4.540 1.00 0.00 C ATOM 0 H ALA A 31 36.823 3.413 -4.269 1.00 0.00 H new ATOM 0 HA ALA A 31 38.623 3.743 -6.372 1.00 0.00 H new ATOM 0 HB1 ALA A 31 39.811 5.303 -4.879 1.00 0.00 H new ATOM 0 HB2 ALA A 31 38.048 5.486 -4.720 1.00 0.00 H new ATOM 0 HB3 ALA A 31 38.967 4.610 -3.473 1.00 0.00 H new ATOM 500 N PHE A 32 39.948 2.054 -3.856 1.00 0.00 N ATOM 501 CA PHE A 32 40.987 1.026 -3.577 1.00 0.00 C ATOM 502 C PHE A 32 40.899 -0.064 -4.640 1.00 0.00 C ATOM 503 O PHE A 32 41.875 -0.429 -5.257 1.00 0.00 O ATOM 504 CB PHE A 32 40.712 0.423 -2.203 1.00 0.00 C ATOM 505 CG PHE A 32 41.445 -0.889 -2.010 1.00 0.00 C ATOM 506 CD1 PHE A 32 42.779 -1.024 -2.406 1.00 0.00 C ATOM 507 CD2 PHE A 32 40.784 -1.970 -1.412 1.00 0.00 C ATOM 508 CE1 PHE A 32 43.451 -2.237 -2.208 1.00 0.00 C ATOM 509 CE2 PHE A 32 41.455 -3.180 -1.212 1.00 0.00 C ATOM 510 CZ PHE A 32 42.789 -3.314 -1.610 1.00 0.00 C ATOM 0 H PHE A 32 39.350 2.296 -3.066 1.00 0.00 H new ATOM 0 HA PHE A 32 41.982 1.471 -3.594 1.00 0.00 H new ATOM 0 HB2 PHE A 32 41.017 1.127 -1.429 1.00 0.00 H new ATOM 0 HB3 PHE A 32 39.641 0.262 -2.084 1.00 0.00 H new ATOM 0 HD1 PHE A 32 43.292 -0.192 -2.865 1.00 0.00 H new ATOM 0 HD2 PHE A 32 39.754 -1.868 -1.105 1.00 0.00 H new ATOM 0 HE1 PHE A 32 44.481 -2.341 -2.517 1.00 0.00 H new ATOM 0 HE2 PHE A 32 40.943 -4.011 -0.750 1.00 0.00 H new ATOM 0 HZ PHE A 32 43.308 -4.249 -1.456 1.00 0.00 H new ATOM 520 N ARG A 33 39.733 -0.602 -4.830 1.00 0.00 N ATOM 521 CA ARG A 33 39.556 -1.699 -5.819 1.00 0.00 C ATOM 522 C ARG A 33 39.246 -1.116 -7.193 1.00 0.00 C ATOM 523 O ARG A 33 38.642 -1.753 -8.037 1.00 0.00 O ATOM 524 CB ARG A 33 38.430 -2.605 -5.332 1.00 0.00 C ATOM 525 CG ARG A 33 38.804 -3.150 -3.947 1.00 0.00 C ATOM 526 CD ARG A 33 40.071 -4.011 -4.047 1.00 0.00 C ATOM 527 NE ARG A 33 41.263 -3.121 -4.207 1.00 0.00 N ATOM 528 CZ ARG A 33 42.355 -3.568 -4.772 1.00 0.00 C ATOM 529 NH1 ARG A 33 42.451 -4.827 -5.100 1.00 0.00 N ATOM 530 NH2 ARG A 33 43.356 -2.758 -4.995 1.00 0.00 N ATOM 0 H ARG A 33 38.883 -0.327 -4.337 1.00 0.00 H new ATOM 0 HA ARG A 33 40.471 -2.284 -5.911 1.00 0.00 H new ATOM 0 HB2 ARG A 33 37.494 -2.050 -5.280 1.00 0.00 H new ATOM 0 HB3 ARG A 33 38.275 -3.426 -6.032 1.00 0.00 H new ATOM 0 HG2 ARG A 33 38.969 -2.325 -3.255 1.00 0.00 H new ATOM 0 HG3 ARG A 33 37.982 -3.743 -3.546 1.00 0.00 H new ATOM 0 HD2 ARG A 33 40.179 -4.625 -3.153 1.00 0.00 H new ATOM 0 HD3 ARG A 33 39.995 -4.692 -4.894 1.00 0.00 H new ATOM 0 HE ARG A 33 41.224 -2.158 -3.873 1.00 0.00 H new ATOM 0 HH11 ARG A 33 41.675 -5.463 -4.916 1.00 0.00 H new ATOM 0 HH12 ARG A 33 43.302 -5.176 -5.541 1.00 0.00 H new ATOM 0 HH21 ARG A 33 43.286 -1.776 -4.728 1.00 0.00 H new ATOM 0 HH22 ARG A 33 44.207 -3.108 -5.436 1.00 0.00 H new ATOM 544 N SER A 34 39.738 0.059 -7.440 1.00 0.00 N ATOM 545 CA SER A 34 39.592 0.686 -8.783 1.00 0.00 C ATOM 546 C SER A 34 40.674 1.767 -8.967 1.00 0.00 C ATOM 547 O SER A 34 40.666 2.494 -9.941 1.00 0.00 O ATOM 548 CB SER A 34 38.203 1.325 -8.905 1.00 0.00 C ATOM 549 OG SER A 34 37.516 0.754 -10.014 1.00 0.00 O ATOM 0 H SER A 34 40.245 0.624 -6.759 1.00 0.00 H new ATOM 0 HA SER A 34 39.707 -0.077 -9.552 1.00 0.00 H new ATOM 0 HB2 SER A 34 37.635 1.164 -7.989 1.00 0.00 H new ATOM 0 HB3 SER A 34 38.297 2.403 -9.037 1.00 0.00 H new ATOM 0 HG SER A 34 36.627 1.160 -10.093 1.00 0.00 H new ATOM 555 N MET A 35 41.555 1.927 -8.006 1.00 0.00 N ATOM 556 CA MET A 35 42.572 3.013 -8.064 1.00 0.00 C ATOM 557 C MET A 35 43.753 2.640 -7.180 1.00 0.00 C ATOM 558 O MET A 35 44.881 2.609 -7.623 1.00 0.00 O ATOM 559 CB MET A 35 41.967 4.312 -7.514 1.00 0.00 C ATOM 560 CG MET A 35 40.991 4.912 -8.524 1.00 0.00 C ATOM 561 SD MET A 35 41.853 5.215 -10.087 1.00 0.00 S ATOM 562 CE MET A 35 40.427 5.802 -11.032 1.00 0.00 C ATOM 0 H MET A 35 41.608 1.339 -7.174 1.00 0.00 H new ATOM 0 HA MET A 35 42.890 3.148 -9.098 1.00 0.00 H new ATOM 0 HB2 MET A 35 41.451 4.112 -6.575 1.00 0.00 H new ATOM 0 HB3 MET A 35 42.760 5.027 -7.296 1.00 0.00 H new ATOM 0 HG2 MET A 35 40.153 4.233 -8.684 1.00 0.00 H new ATOM 0 HG3 MET A 35 40.578 5.844 -8.138 1.00 0.00 H new ATOM 0 HE1 MET A 35 40.740 6.050 -12.046 1.00 0.00 H new ATOM 0 HE2 MET A 35 39.667 5.021 -11.067 1.00 0.00 H new ATOM 0 HE3 MET A 35 40.013 6.689 -10.553 1.00 0.00 H new ATOM 572 N PHE A 36 43.514 2.435 -5.914 1.00 0.00 N ATOM 573 CA PHE A 36 44.645 2.153 -4.994 1.00 0.00 C ATOM 574 C PHE A 36 45.042 0.687 -5.126 1.00 0.00 C ATOM 575 O PHE A 36 44.293 -0.204 -4.782 1.00 0.00 O ATOM 576 CB PHE A 36 44.249 2.458 -3.547 1.00 0.00 C ATOM 577 CG PHE A 36 45.403 3.157 -2.865 1.00 0.00 C ATOM 578 CD1 PHE A 36 45.530 4.549 -2.949 1.00 0.00 C ATOM 579 CD2 PHE A 36 46.353 2.410 -2.159 1.00 0.00 C ATOM 580 CE1 PHE A 36 46.607 5.192 -2.326 1.00 0.00 C ATOM 581 CE2 PHE A 36 47.429 3.054 -1.539 1.00 0.00 C ATOM 582 CZ PHE A 36 47.556 4.445 -1.622 1.00 0.00 C ATOM 0 H PHE A 36 42.590 2.451 -5.482 1.00 0.00 H new ATOM 0 HA PHE A 36 45.489 2.789 -5.260 1.00 0.00 H new ATOM 0 HB2 PHE A 36 43.359 3.087 -3.523 1.00 0.00 H new ATOM 0 HB3 PHE A 36 44.002 1.536 -3.021 1.00 0.00 H new ATOM 0 HD1 PHE A 36 44.798 5.126 -3.494 1.00 0.00 H new ATOM 0 HD2 PHE A 36 46.255 1.336 -2.093 1.00 0.00 H new ATOM 0 HE1 PHE A 36 46.704 6.266 -2.390 1.00 0.00 H new ATOM 0 HE2 PHE A 36 48.163 2.477 -0.996 1.00 0.00 H new ATOM 0 HZ PHE A 36 48.387 4.941 -1.142 1.00 0.00 H new ATOM 592 N PRO A 37 46.222 0.431 -5.610 1.00 0.00 N ATOM 593 CA PRO A 37 46.731 -0.952 -5.777 1.00 0.00 C ATOM 594 C PRO A 37 47.267 -1.470 -4.458 1.00 0.00 C ATOM 595 O PRO A 37 47.132 -2.628 -4.132 1.00 0.00 O ATOM 596 CB PRO A 37 47.858 -0.771 -6.777 1.00 0.00 C ATOM 597 CG PRO A 37 48.432 0.547 -6.402 1.00 0.00 C ATOM 598 CD PRO A 37 47.225 1.422 -6.046 1.00 0.00 C ATOM 0 HA PRO A 37 45.974 -1.665 -6.103 1.00 0.00 H new ATOM 0 HB2 PRO A 37 48.597 -1.569 -6.701 1.00 0.00 H new ATOM 0 HB3 PRO A 37 47.491 -0.774 -7.803 1.00 0.00 H new ATOM 0 HG2 PRO A 37 49.114 0.454 -5.557 1.00 0.00 H new ATOM 0 HG3 PRO A 37 49.002 0.977 -7.226 1.00 0.00 H new ATOM 0 HD2 PRO A 37 47.461 2.134 -5.255 1.00 0.00 H new ATOM 0 HD3 PRO A 37 46.877 2.000 -6.902 1.00 0.00 H new ATOM 606 N SER A 38 47.816 -0.581 -3.669 1.00 0.00 N ATOM 607 CA SER A 38 48.298 -0.956 -2.314 1.00 0.00 C ATOM 608 C SER A 38 49.466 -1.940 -2.423 1.00 0.00 C ATOM 609 O SER A 38 50.340 -1.962 -1.580 1.00 0.00 O ATOM 610 CB SER A 38 47.143 -1.593 -1.557 1.00 0.00 C ATOM 611 OG SER A 38 46.548 -0.623 -0.702 1.00 0.00 O ATOM 0 H SER A 38 47.950 0.400 -3.914 1.00 0.00 H new ATOM 0 HA SER A 38 48.649 -0.071 -1.783 1.00 0.00 H new ATOM 0 HB2 SER A 38 46.403 -1.979 -2.258 1.00 0.00 H new ATOM 0 HB3 SER A 38 47.500 -2.440 -0.972 1.00 0.00 H new ATOM 0 HG SER A 38 45.802 -1.031 -0.214 1.00 0.00 H new ATOM 617 N ALA A 39 49.480 -2.759 -3.439 1.00 0.00 N ATOM 618 CA ALA A 39 50.579 -3.750 -3.596 1.00 0.00 C ATOM 619 C ALA A 39 50.467 -4.794 -2.486 1.00 0.00 C ATOM 620 O ALA A 39 51.266 -4.824 -1.567 1.00 0.00 O ATOM 621 CB ALA A 39 51.945 -3.049 -3.518 1.00 0.00 C ATOM 0 H ALA A 39 48.771 -2.783 -4.172 1.00 0.00 H new ATOM 0 HA ALA A 39 50.494 -4.234 -4.569 1.00 0.00 H new ATOM 0 HB1 ALA A 39 52.739 -3.786 -3.634 1.00 0.00 H new ATOM 0 HB2 ALA A 39 52.019 -2.307 -4.313 1.00 0.00 H new ATOM 0 HB3 ALA A 39 52.046 -2.556 -2.551 1.00 0.00 H new ATOM 627 N GLU A 40 49.466 -5.629 -2.548 1.00 0.00 N ATOM 628 CA GLU A 40 49.276 -6.661 -1.495 1.00 0.00 C ATOM 629 C GLU A 40 49.387 -8.045 -2.146 1.00 0.00 C ATOM 630 O GLU A 40 48.399 -8.520 -2.672 1.00 0.00 O ATOM 631 CB GLU A 40 47.894 -6.487 -0.835 1.00 0.00 C ATOM 632 CG GLU A 40 47.218 -5.202 -1.340 1.00 0.00 C ATOM 633 CD GLU A 40 46.523 -5.477 -2.669 1.00 0.00 C ATOM 634 OE1 GLU A 40 47.163 -5.339 -3.693 1.00 0.00 O ATOM 635 OE2 GLU A 40 45.363 -5.836 -2.643 1.00 0.00 O ATOM 636 OXT GLU A 40 50.467 -8.598 -2.128 1.00 0.00 O ATOM 0 H GLU A 40 48.767 -5.639 -3.291 1.00 0.00 H new ATOM 0 HA GLU A 40 50.039 -6.556 -0.723 1.00 0.00 H new ATOM 0 HB2 GLU A 40 47.265 -7.349 -1.060 1.00 0.00 H new ATOM 0 HB3 GLU A 40 48.004 -6.446 0.249 1.00 0.00 H new ATOM 0 HG2 GLU A 40 46.494 -4.848 -0.606 1.00 0.00 H new ATOM 0 HG3 GLU A 40 47.960 -4.413 -1.463 1.00 0.00 H new TER 643 GLU A 40