USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 499 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 30 TYR OH : rot -20:sc= 0.648 USER MOD Set 1.2: A 36 THR OG1 : rot -29:sc= 0.992 USER MOD Single : A 1 SER N :NH3+ 155:sc= 0.274 (180deg=0.0521) USER MOD Single : A 1 SER OG : rot 180:sc= 0.141 USER MOD Single : A 5 SER OG : rot 67:sc= 1.18 USER MOD Single : A 11 ASN : amide:sc= -0.193 X(o=-0.19,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 176:sc= -1.26 (180deg=-1.41) USER MOD Single : A 13 THR OG1 : rot 76:sc= 1.24 USER MOD Single : A 21 TYR OH : rot 158:sc= -3.75! USER MOD Single : A 24 GLN : amide:sc= -1.49! K(o=-1.5!,f=-0.032) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 152:sc= -5.75! USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.034) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= -9.8! C(o=-9.8!,f=-7.2!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.169 USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 LYS NZ :NH3+ -178:sc= -1.19 (180deg=-1.26) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 TYR OH : rot 65:sc= 0.477 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.454 6.968 -1.236 1.00 0.00 N ATOM 2 CA SER A 1 12.305 5.827 -0.790 1.00 0.00 C ATOM 3 C SER A 1 12.363 5.776 0.739 1.00 0.00 C ATOM 4 O SER A 1 12.715 6.741 1.388 1.00 0.00 O ATOM 5 CB SER A 1 13.687 6.116 -1.371 1.00 0.00 C ATOM 6 OG SER A 1 13.556 6.469 -2.742 1.00 0.00 O ATOM 0 H1 SER A 1 11.740 7.261 -2.192 1.00 0.00 H new ATOM 0 H2 SER A 1 10.457 6.673 -1.248 1.00 0.00 H new ATOM 0 H3 SER A 1 11.571 7.766 -0.580 1.00 0.00 H new ATOM 0 HA SER A 1 11.916 4.865 -1.123 1.00 0.00 H new ATOM 0 HB2 SER A 1 14.164 6.926 -0.819 1.00 0.00 H new ATOM 0 HB3 SER A 1 14.328 5.240 -1.269 1.00 0.00 H new ATOM 0 HG SER A 1 14.442 6.657 -3.117 1.00 0.00 H new ATOM 14 N ALA A 2 12.018 4.658 1.319 1.00 0.00 N ATOM 15 CA ALA A 2 12.053 4.543 2.805 1.00 0.00 C ATOM 16 C ALA A 2 12.702 3.219 3.219 1.00 0.00 C ATOM 17 O ALA A 2 13.016 2.387 2.391 1.00 0.00 O ATOM 18 CB ALA A 2 10.587 4.586 3.242 1.00 0.00 C ATOM 0 H ALA A 2 11.713 3.818 0.827 1.00 0.00 H new ATOM 0 HA ALA A 2 12.637 5.339 3.267 1.00 0.00 H new ATOM 0 HB1 ALA A 2 10.528 4.506 4.328 1.00 0.00 H new ATOM 0 HB2 ALA A 2 10.140 5.527 2.923 1.00 0.00 H new ATOM 0 HB3 ALA A 2 10.047 3.755 2.788 1.00 0.00 H new ATOM 24 N VAL A 3 12.904 3.020 4.495 1.00 0.00 N ATOM 25 CA VAL A 3 13.533 1.748 4.964 1.00 0.00 C ATOM 26 C VAL A 3 12.494 0.621 4.994 1.00 0.00 C ATOM 27 O VAL A 3 11.964 0.279 6.034 1.00 0.00 O ATOM 28 CB VAL A 3 14.045 2.052 6.376 1.00 0.00 C ATOM 29 CG1 VAL A 3 15.095 3.163 6.309 1.00 0.00 C ATOM 30 CG2 VAL A 3 12.881 2.503 7.268 1.00 0.00 C ATOM 0 H VAL A 3 12.661 3.682 5.232 1.00 0.00 H new ATOM 0 HA VAL A 3 14.336 1.418 4.305 1.00 0.00 H new ATOM 0 HB VAL A 3 14.491 1.151 6.797 1.00 0.00 H new ATOM 0 HG11 VAL A 3 15.460 3.380 7.313 1.00 0.00 H new ATOM 0 HG12 VAL A 3 15.927 2.840 5.683 1.00 0.00 H new ATOM 0 HG13 VAL A 3 14.648 4.061 5.884 1.00 0.00 H new ATOM 0 HG21 VAL A 3 13.252 2.717 8.270 1.00 0.00 H new ATOM 0 HG22 VAL A 3 12.428 3.402 6.849 1.00 0.00 H new ATOM 0 HG23 VAL A 3 12.134 1.711 7.320 1.00 0.00 H new ATOM 40 N ILE A 4 12.202 0.038 3.861 1.00 0.00 N ATOM 41 CA ILE A 4 11.199 -1.068 3.828 1.00 0.00 C ATOM 42 C ILE A 4 11.471 -2.017 2.654 1.00 0.00 C ATOM 43 O ILE A 4 12.442 -1.868 1.938 1.00 0.00 O ATOM 44 CB ILE A 4 9.837 -0.396 3.646 1.00 0.00 C ATOM 45 CG1 ILE A 4 9.894 0.622 2.494 1.00 0.00 C ATOM 46 CG2 ILE A 4 9.416 0.311 4.943 1.00 0.00 C ATOM 47 CD1 ILE A 4 9.878 -0.106 1.142 1.00 0.00 C ATOM 0 H ILE A 4 12.613 0.279 2.959 1.00 0.00 H new ATOM 0 HA ILE A 4 11.243 -1.662 4.741 1.00 0.00 H new ATOM 0 HB ILE A 4 9.102 -1.164 3.405 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.046 1.303 2.559 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.796 1.228 2.579 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.445 0.785 4.800 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.348 -0.419 5.750 1.00 0.00 H new ATOM 0 HG23 ILE A 4 10.156 1.069 5.201 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.919 0.625 0.335 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.741 -0.769 1.075 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.963 -0.692 1.055 1.00 0.00 H new ATOM 59 N SER A 5 10.616 -2.997 2.459 1.00 0.00 N ATOM 60 CA SER A 5 10.809 -3.968 1.333 1.00 0.00 C ATOM 61 C SER A 5 9.686 -5.015 1.322 1.00 0.00 C ATOM 62 O SER A 5 9.924 -6.190 1.516 1.00 0.00 O ATOM 63 CB SER A 5 12.154 -4.647 1.603 1.00 0.00 C ATOM 64 OG SER A 5 12.003 -5.591 2.656 1.00 0.00 O ATOM 0 H SER A 5 9.791 -3.165 3.034 1.00 0.00 H new ATOM 0 HA SER A 5 10.789 -3.466 0.366 1.00 0.00 H new ATOM 0 HB2 SER A 5 12.510 -5.145 0.701 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.903 -3.902 1.872 1.00 0.00 H new ATOM 0 HG SER A 5 11.423 -6.323 2.358 1.00 0.00 H new ATOM 70 N LEU A 6 8.468 -4.599 1.082 1.00 0.00 N ATOM 71 CA LEU A 6 7.317 -5.565 1.045 1.00 0.00 C ATOM 72 C LEU A 6 7.169 -6.288 2.388 1.00 0.00 C ATOM 73 O LEU A 6 6.311 -5.956 3.184 1.00 0.00 O ATOM 74 CB LEU A 6 7.644 -6.557 -0.081 1.00 0.00 C ATOM 75 CG LEU A 6 6.946 -6.122 -1.374 1.00 0.00 C ATOM 76 CD1 LEU A 6 5.457 -6.468 -1.305 1.00 0.00 C ATOM 77 CD2 LEU A 6 7.111 -4.613 -1.559 1.00 0.00 C ATOM 0 H LEU A 6 8.216 -3.626 0.908 1.00 0.00 H new ATOM 0 HA LEU A 6 6.371 -5.055 0.865 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.722 -6.603 -0.236 1.00 0.00 H new ATOM 0 HB3 LEU A 6 7.319 -7.559 0.199 1.00 0.00 H new ATOM 0 HG LEU A 6 7.396 -6.646 -2.217 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.968 -6.156 -2.228 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.339 -7.544 -1.178 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.002 -5.951 -0.460 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.615 -4.303 -2.479 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.665 -4.092 -0.712 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.171 -4.367 -1.618 1.00 0.00 H new ATOM 89 N ASP A 7 7.992 -7.266 2.654 1.00 0.00 N ATOM 90 CA ASP A 7 7.884 -7.997 3.955 1.00 0.00 C ATOM 91 C ASP A 7 8.122 -7.033 5.117 1.00 0.00 C ATOM 92 O ASP A 7 7.745 -7.298 6.241 1.00 0.00 O ATOM 93 CB ASP A 7 8.978 -9.068 3.910 1.00 0.00 C ATOM 94 CG ASP A 7 8.670 -10.153 4.944 1.00 0.00 C ATOM 95 OD1 ASP A 7 8.314 -9.799 6.056 1.00 0.00 O ATOM 96 OD2 ASP A 7 8.795 -11.318 4.605 1.00 0.00 O ATOM 0 H ASP A 7 8.732 -7.591 2.032 1.00 0.00 H new ATOM 0 HA ASP A 7 6.897 -8.437 4.100 1.00 0.00 H new ATOM 0 HB2 ASP A 7 9.033 -9.505 2.913 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.950 -8.620 4.116 1.00 0.00 H new ATOM 101 N GLU A 8 8.746 -5.915 4.854 1.00 0.00 N ATOM 102 CA GLU A 8 9.008 -4.933 5.942 1.00 0.00 C ATOM 103 C GLU A 8 8.067 -3.732 5.812 1.00 0.00 C ATOM 104 O GLU A 8 8.482 -2.597 5.923 1.00 0.00 O ATOM 105 CB GLU A 8 10.460 -4.502 5.740 1.00 0.00 C ATOM 106 CG GLU A 8 11.388 -5.488 6.456 1.00 0.00 C ATOM 107 CD GLU A 8 12.785 -4.878 6.598 1.00 0.00 C ATOM 108 OE1 GLU A 8 12.996 -3.791 6.083 1.00 0.00 O ATOM 109 OE2 GLU A 8 13.624 -5.508 7.221 1.00 0.00 O ATOM 0 H GLU A 8 9.085 -5.641 3.932 1.00 0.00 H new ATOM 0 HA GLU A 8 8.841 -5.358 6.932 1.00 0.00 H new ATOM 0 HB2 GLU A 8 10.697 -4.470 4.676 1.00 0.00 H new ATOM 0 HB3 GLU A 8 10.610 -3.495 6.131 1.00 0.00 H new ATOM 0 HG2 GLU A 8 10.986 -5.731 7.440 1.00 0.00 H new ATOM 0 HG3 GLU A 8 11.444 -6.421 5.895 1.00 0.00 H new ATOM 116 N PHE A 9 6.800 -3.972 5.583 1.00 0.00 N ATOM 117 CA PHE A 9 5.838 -2.835 5.464 1.00 0.00 C ATOM 118 C PHE A 9 4.783 -2.897 6.561 1.00 0.00 C ATOM 119 O PHE A 9 3.880 -2.085 6.611 1.00 0.00 O ATOM 120 CB PHE A 9 5.196 -2.955 4.089 1.00 0.00 C ATOM 121 CG PHE A 9 5.822 -1.931 3.187 1.00 0.00 C ATOM 122 CD1 PHE A 9 5.711 -0.576 3.510 1.00 0.00 C ATOM 123 CD2 PHE A 9 6.521 -2.323 2.048 1.00 0.00 C ATOM 124 CE1 PHE A 9 6.301 0.384 2.694 1.00 0.00 C ATOM 125 CE2 PHE A 9 7.108 -1.362 1.227 1.00 0.00 C ATOM 126 CZ PHE A 9 6.999 -0.007 1.552 1.00 0.00 C ATOM 0 H PHE A 9 6.392 -4.901 5.474 1.00 0.00 H new ATOM 0 HA PHE A 9 6.349 -1.879 5.576 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.344 -3.957 3.687 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.120 -2.795 4.157 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.167 -0.274 4.393 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.608 -3.371 1.801 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.218 1.431 2.945 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.646 -1.664 0.341 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.456 0.738 0.918 1.00 0.00 H new ATOM 136 N GLU A 10 4.907 -3.826 7.463 1.00 0.00 N ATOM 137 CA GLU A 10 3.929 -3.901 8.582 1.00 0.00 C ATOM 138 C GLU A 10 4.439 -3.021 9.727 1.00 0.00 C ATOM 139 O GLU A 10 3.909 -3.029 10.820 1.00 0.00 O ATOM 140 CB GLU A 10 3.881 -5.378 8.997 1.00 0.00 C ATOM 141 CG GLU A 10 5.297 -5.897 9.285 1.00 0.00 C ATOM 142 CD GLU A 10 5.384 -6.373 10.736 1.00 0.00 C ATOM 143 OE1 GLU A 10 5.490 -5.528 11.611 1.00 0.00 O ATOM 144 OE2 GLU A 10 5.345 -7.573 10.949 1.00 0.00 O ATOM 0 H GLU A 10 5.640 -4.535 7.475 1.00 0.00 H new ATOM 0 HA GLU A 10 2.934 -3.551 8.306 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.257 -5.494 9.883 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.423 -5.971 8.205 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.540 -6.716 8.608 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.028 -5.108 9.106 1.00 0.00 H new ATOM 151 N ASN A 11 5.471 -2.252 9.466 1.00 0.00 N ATOM 152 CA ASN A 11 6.034 -1.356 10.510 1.00 0.00 C ATOM 153 C ASN A 11 5.307 -0.010 10.489 1.00 0.00 C ATOM 154 O ASN A 11 4.900 0.493 11.519 1.00 0.00 O ATOM 155 CB ASN A 11 7.503 -1.174 10.125 1.00 0.00 C ATOM 156 CG ASN A 11 8.246 -2.501 10.287 1.00 0.00 C ATOM 157 OD1 ASN A 11 8.951 -2.927 9.393 1.00 0.00 O ATOM 158 ND2 ASN A 11 8.121 -3.174 11.397 1.00 0.00 N ATOM 0 H ASN A 11 5.946 -2.211 8.565 1.00 0.00 H new ATOM 0 HA ASN A 11 5.924 -1.767 11.514 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.579 -0.827 9.094 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.962 -0.410 10.753 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.615 -4.058 11.516 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.529 -2.816 12.147 1.00 0.00 H new ATOM 165 N LYS A 12 5.140 0.590 9.331 1.00 0.00 N ATOM 166 CA LYS A 12 4.442 1.897 9.290 1.00 0.00 C ATOM 167 C LYS A 12 2.979 1.727 8.882 1.00 0.00 C ATOM 168 O LYS A 12 2.640 0.925 8.033 1.00 0.00 O ATOM 169 CB LYS A 12 5.190 2.719 8.264 1.00 0.00 C ATOM 170 CG LYS A 12 6.405 3.366 8.926 1.00 0.00 C ATOM 171 CD LYS A 12 7.360 3.867 7.848 1.00 0.00 C ATOM 172 CE LYS A 12 8.581 2.944 7.768 1.00 0.00 C ATOM 173 NZ LYS A 12 8.038 1.616 7.367 1.00 0.00 N ATOM 0 H LYS A 12 5.455 0.230 8.430 1.00 0.00 H new ATOM 0 HA LYS A 12 4.433 2.377 10.269 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.507 2.086 7.435 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.536 3.486 7.848 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.090 4.193 9.561 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.910 2.645 9.569 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.852 3.897 6.884 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.676 4.885 8.074 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.305 3.310 7.040 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.095 2.886 8.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.823 0.948 7.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.409 1.258 8.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.503 1.713 6.481 1.00 0.00 H new ATOM 187 N THR A 13 2.119 2.487 9.491 1.00 0.00 N ATOM 188 CA THR A 13 0.660 2.408 9.167 1.00 0.00 C ATOM 189 C THR A 13 0.364 3.165 7.869 1.00 0.00 C ATOM 190 O THR A 13 -0.385 4.123 7.855 1.00 0.00 O ATOM 191 CB THR A 13 -0.060 3.061 10.356 1.00 0.00 C ATOM 192 OG1 THR A 13 0.894 3.635 11.242 1.00 0.00 O ATOM 193 CG2 THR A 13 -0.876 2.002 11.103 1.00 0.00 C ATOM 0 H THR A 13 2.361 3.170 10.209 1.00 0.00 H new ATOM 0 HA THR A 13 0.329 1.380 9.016 1.00 0.00 H new ATOM 0 HB THR A 13 -0.725 3.843 9.988 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.234 4.471 10.860 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.387 2.465 11.947 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.612 1.567 10.427 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.210 1.220 11.467 1.00 0.00 H new ATOM 201 N LEU A 14 0.941 2.738 6.779 1.00 0.00 N ATOM 202 CA LEU A 14 0.705 3.422 5.474 1.00 0.00 C ATOM 203 C LEU A 14 1.094 4.908 5.565 1.00 0.00 C ATOM 204 O LEU A 14 2.205 5.283 5.251 1.00 0.00 O ATOM 205 CB LEU A 14 -0.799 3.273 5.185 1.00 0.00 C ATOM 206 CG LEU A 14 -1.044 2.188 4.127 1.00 0.00 C ATOM 207 CD1 LEU A 14 -0.260 2.495 2.850 1.00 0.00 C ATOM 208 CD2 LEU A 14 -0.594 0.836 4.665 1.00 0.00 C ATOM 0 H LEU A 14 1.572 1.937 6.736 1.00 0.00 H new ATOM 0 HA LEU A 14 1.309 2.984 4.679 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.327 3.018 6.104 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.204 4.224 4.838 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.110 2.166 3.898 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.447 1.715 2.112 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.579 3.457 2.449 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.805 2.532 3.077 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.769 0.068 3.912 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.469 0.875 4.903 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.159 0.596 5.566 1.00 0.00 H new ATOM 220 N ASP A 15 0.176 5.747 5.987 1.00 0.00 N ATOM 221 CA ASP A 15 0.440 7.229 6.093 1.00 0.00 C ATOM 222 C ASP A 15 1.882 7.542 6.509 1.00 0.00 C ATOM 223 O ASP A 15 2.440 8.553 6.129 1.00 0.00 O ATOM 224 CB ASP A 15 -0.527 7.722 7.170 1.00 0.00 C ATOM 225 CG ASP A 15 -1.895 8.000 6.545 1.00 0.00 C ATOM 226 OD1 ASP A 15 -2.252 7.297 5.614 1.00 0.00 O ATOM 227 OD2 ASP A 15 -2.563 8.909 7.008 1.00 0.00 O ATOM 0 H ASP A 15 -0.763 5.467 6.269 1.00 0.00 H new ATOM 0 HA ASP A 15 0.298 7.715 5.128 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.621 6.975 7.958 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.138 8.628 7.635 1.00 0.00 H new ATOM 232 N GLU A 16 2.480 6.694 7.292 1.00 0.00 N ATOM 233 CA GLU A 16 3.882 6.937 7.744 1.00 0.00 C ATOM 234 C GLU A 16 4.844 7.149 6.566 1.00 0.00 C ATOM 235 O GLU A 16 5.989 7.501 6.771 1.00 0.00 O ATOM 236 CB GLU A 16 4.260 5.666 8.501 1.00 0.00 C ATOM 237 CG GLU A 16 4.167 5.889 10.012 1.00 0.00 C ATOM 238 CD GLU A 16 2.806 6.491 10.375 1.00 0.00 C ATOM 239 OE1 GLU A 16 1.804 5.938 9.952 1.00 0.00 O ATOM 240 OE2 GLU A 16 2.789 7.492 11.072 1.00 0.00 O ATOM 0 H GLU A 16 2.058 5.835 7.643 1.00 0.00 H new ATOM 0 HA GLU A 16 3.951 7.841 8.349 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.598 4.851 8.207 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.273 5.366 8.234 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.306 4.943 10.536 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.966 6.555 10.339 1.00 0.00 H new ATOM 247 N ILE A 17 4.424 6.914 5.343 1.00 0.00 N ATOM 248 CA ILE A 17 5.383 7.080 4.202 1.00 0.00 C ATOM 249 C ILE A 17 4.676 7.125 2.837 1.00 0.00 C ATOM 250 O ILE A 17 5.298 6.889 1.828 1.00 0.00 O ATOM 251 CB ILE A 17 6.249 5.815 4.272 1.00 0.00 C ATOM 252 CG1 ILE A 17 5.413 4.670 4.865 1.00 0.00 C ATOM 253 CG2 ILE A 17 7.475 6.071 5.151 1.00 0.00 C ATOM 254 CD1 ILE A 17 5.962 3.319 4.411 1.00 0.00 C ATOM 0 H ILE A 17 3.481 6.621 5.089 1.00 0.00 H new ATOM 0 HA ILE A 17 5.936 8.016 4.286 1.00 0.00 H new ATOM 0 HB ILE A 17 6.585 5.545 3.271 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.426 4.728 5.953 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.374 4.771 4.553 1.00 0.00 H new ATOM 0 HG21 ILE A 17 8.085 5.169 5.196 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.063 6.886 4.728 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.152 6.341 6.156 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.359 2.519 4.840 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.925 3.258 3.323 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.994 3.215 4.746 1.00 0.00 H new ATOM 266 N ILE A 18 3.401 7.404 2.786 1.00 0.00 N ATOM 267 CA ILE A 18 2.687 7.414 1.454 1.00 0.00 C ATOM 268 C ILE A 18 2.853 8.755 0.718 1.00 0.00 C ATOM 269 O ILE A 18 3.592 9.626 1.134 1.00 0.00 O ATOM 270 CB ILE A 18 1.199 7.128 1.761 1.00 0.00 C ATOM 271 CG1 ILE A 18 1.076 6.197 2.963 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.553 6.423 0.577 1.00 0.00 C ATOM 273 CD1 ILE A 18 1.940 4.952 2.714 1.00 0.00 C ATOM 0 H ILE A 18 2.819 7.625 3.594 1.00 0.00 H new ATOM 0 HA ILE A 18 3.110 6.662 0.788 1.00 0.00 H new ATOM 0 HB ILE A 18 0.709 8.080 1.963 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.401 6.707 3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.035 5.910 3.114 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.495 6.224 0.800 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.622 7.058 -0.306 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.069 5.481 0.389 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.861 4.278 3.567 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.593 4.442 1.815 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.980 5.251 2.583 1.00 0.00 H new ATOM 285 N GLY A 19 2.186 8.897 -0.403 1.00 0.00 N ATOM 286 CA GLY A 19 2.296 10.139 -1.227 1.00 0.00 C ATOM 287 C GLY A 19 2.626 9.739 -2.667 1.00 0.00 C ATOM 288 O GLY A 19 1.838 9.106 -3.341 1.00 0.00 O ATOM 0 H GLY A 19 1.559 8.190 -0.787 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.362 10.699 -1.194 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.073 10.791 -0.828 1.00 0.00 H new ATOM 292 N PHE A 20 3.800 10.073 -3.128 1.00 0.00 N ATOM 293 CA PHE A 20 4.206 9.689 -4.513 1.00 0.00 C ATOM 294 C PHE A 20 4.822 8.310 -4.448 1.00 0.00 C ATOM 295 O PHE A 20 4.553 7.451 -5.265 1.00 0.00 O ATOM 296 CB PHE A 20 5.238 10.739 -4.923 1.00 0.00 C ATOM 297 CG PHE A 20 4.999 11.137 -6.352 1.00 0.00 C ATOM 298 CD1 PHE A 20 5.355 10.266 -7.384 1.00 0.00 C ATOM 299 CD2 PHE A 20 4.417 12.374 -6.643 1.00 0.00 C ATOM 300 CE1 PHE A 20 5.130 10.632 -8.716 1.00 0.00 C ATOM 301 CE2 PHE A 20 4.190 12.743 -7.975 1.00 0.00 C ATOM 302 CZ PHE A 20 4.547 11.871 -9.012 1.00 0.00 C ATOM 0 H PHE A 20 4.500 10.598 -2.604 1.00 0.00 H new ATOM 0 HA PHE A 20 3.382 9.657 -5.226 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.165 11.611 -4.273 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.246 10.340 -4.808 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.804 9.311 -7.154 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.143 13.044 -5.842 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.406 9.960 -9.515 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.740 13.698 -8.202 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.373 12.154 -10.040 1.00 0.00 H new ATOM 312 N TYR A 21 5.599 8.072 -3.433 1.00 0.00 N ATOM 313 CA TYR A 21 6.188 6.724 -3.261 1.00 0.00 C ATOM 314 C TYR A 21 5.026 5.723 -3.175 1.00 0.00 C ATOM 315 O TYR A 21 5.183 4.546 -3.406 1.00 0.00 O ATOM 316 CB TYR A 21 6.984 6.816 -1.943 1.00 0.00 C ATOM 317 CG TYR A 21 6.530 5.752 -0.971 1.00 0.00 C ATOM 318 CD1 TYR A 21 5.232 5.784 -0.450 1.00 0.00 C ATOM 319 CD2 TYR A 21 7.404 4.726 -0.610 1.00 0.00 C ATOM 320 CE1 TYR A 21 4.808 4.788 0.431 1.00 0.00 C ATOM 321 CE2 TYR A 21 6.982 3.733 0.277 1.00 0.00 C ATOM 322 CZ TYR A 21 5.682 3.763 0.795 1.00 0.00 C ATOM 323 OH TYR A 21 5.260 2.779 1.663 1.00 0.00 O ATOM 0 H TYR A 21 5.850 8.753 -2.717 1.00 0.00 H new ATOM 0 HA TYR A 21 6.840 6.399 -4.072 1.00 0.00 H new ATOM 0 HB2 TYR A 21 8.049 6.700 -2.146 1.00 0.00 H new ATOM 0 HB3 TYR A 21 6.850 7.802 -1.499 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.558 6.580 -0.730 1.00 0.00 H new ATOM 0 HD2 TYR A 21 8.405 4.700 -1.016 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.805 4.811 0.830 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.659 2.942 0.563 1.00 0.00 H new ATOM 0 HH TYR A 21 5.817 1.981 1.549 1.00 0.00 H new ATOM 333 N GLU A 22 3.855 6.200 -2.824 1.00 0.00 N ATOM 334 CA GLU A 22 2.682 5.299 -2.708 1.00 0.00 C ATOM 335 C GLU A 22 2.388 4.611 -4.040 1.00 0.00 C ATOM 336 O GLU A 22 2.150 3.430 -4.087 1.00 0.00 O ATOM 337 CB GLU A 22 1.508 6.186 -2.305 1.00 0.00 C ATOM 338 CG GLU A 22 0.300 5.280 -2.078 1.00 0.00 C ATOM 339 CD GLU A 22 -1.005 6.072 -1.994 1.00 0.00 C ATOM 340 OE1 GLU A 22 -1.007 7.134 -1.398 1.00 0.00 O ATOM 341 OE2 GLU A 22 -1.991 5.593 -2.528 1.00 0.00 O ATOM 0 H GLU A 22 3.668 7.180 -2.614 1.00 0.00 H new ATOM 0 HA GLU A 22 2.865 4.512 -1.977 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.743 6.744 -1.399 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.296 6.918 -3.084 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.233 4.556 -2.890 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.440 4.714 -1.157 1.00 0.00 H new ATOM 348 N ALA A 23 2.394 5.337 -5.122 1.00 0.00 N ATOM 349 CA ALA A 23 2.095 4.704 -6.443 1.00 0.00 C ATOM 350 C ALA A 23 2.797 3.351 -6.567 1.00 0.00 C ATOM 351 O ALA A 23 2.212 2.381 -7.004 1.00 0.00 O ATOM 352 CB ALA A 23 2.618 5.691 -7.482 1.00 0.00 C ATOM 0 H ALA A 23 2.592 6.337 -5.153 1.00 0.00 H new ATOM 0 HA ALA A 23 1.031 4.507 -6.572 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.435 5.297 -8.482 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.104 6.645 -7.368 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.689 5.836 -7.339 1.00 0.00 H new ATOM 358 N GLN A 24 4.034 3.270 -6.165 1.00 0.00 N ATOM 359 CA GLN A 24 4.742 1.946 -6.249 1.00 0.00 C ATOM 360 C GLN A 24 4.316 1.045 -5.089 1.00 0.00 C ATOM 361 O GLN A 24 3.700 0.027 -5.306 1.00 0.00 O ATOM 362 CB GLN A 24 6.260 2.215 -6.225 1.00 0.00 C ATOM 363 CG GLN A 24 6.601 3.423 -5.355 1.00 0.00 C ATOM 364 CD GLN A 24 7.989 3.239 -4.738 1.00 0.00 C ATOM 365 OE1 GLN A 24 8.926 3.917 -5.110 1.00 0.00 O ATOM 366 NE2 GLN A 24 8.161 2.344 -3.804 1.00 0.00 N ATOM 0 H GLN A 24 4.583 4.042 -5.788 1.00 0.00 H new ATOM 0 HA GLN A 24 4.481 1.428 -7.172 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.781 1.335 -5.847 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.617 2.385 -7.241 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.577 4.333 -5.954 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.855 3.539 -4.568 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.374 1.775 -3.492 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.082 2.214 -3.386 1.00 0.00 H new ATOM 375 N VAL A 25 4.626 1.399 -3.869 1.00 0.00 N ATOM 376 CA VAL A 25 4.219 0.531 -2.717 1.00 0.00 C ATOM 377 C VAL A 25 2.736 0.117 -2.819 1.00 0.00 C ATOM 378 O VAL A 25 2.385 -0.989 -2.476 1.00 0.00 O ATOM 379 CB VAL A 25 4.470 1.362 -1.454 1.00 0.00 C ATOM 380 CG1 VAL A 25 5.965 1.373 -1.157 1.00 0.00 C ATOM 381 CG2 VAL A 25 3.982 2.792 -1.647 1.00 0.00 C ATOM 0 H VAL A 25 5.139 2.244 -3.619 1.00 0.00 H new ATOM 0 HA VAL A 25 4.791 -0.397 -2.705 1.00 0.00 H new ATOM 0 HB VAL A 25 3.923 0.918 -0.622 1.00 0.00 H new ATOM 0 HG11 VAL A 25 6.153 1.962 -0.260 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.312 0.352 -1.000 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.500 1.813 -1.999 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.169 3.366 -0.739 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.514 3.249 -2.481 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.913 2.786 -1.859 1.00 0.00 H new ATOM 391 N LEU A 26 1.862 0.975 -3.301 1.00 0.00 N ATOM 392 CA LEU A 26 0.418 0.580 -3.410 1.00 0.00 C ATOM 393 C LEU A 26 0.219 -0.365 -4.589 1.00 0.00 C ATOM 394 O LEU A 26 -0.170 -1.502 -4.416 1.00 0.00 O ATOM 395 CB LEU A 26 -0.363 1.876 -3.639 1.00 0.00 C ATOM 396 CG LEU A 26 -0.736 2.530 -2.302 1.00 0.00 C ATOM 397 CD1 LEU A 26 -1.954 1.849 -1.702 1.00 0.00 C ATOM 398 CD2 LEU A 26 0.437 2.435 -1.321 1.00 0.00 C ATOM 0 H LEU A 26 2.083 1.919 -3.619 1.00 0.00 H new ATOM 0 HA LEU A 26 0.079 0.063 -2.512 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.236 2.567 -4.233 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.267 1.665 -4.211 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.968 3.579 -2.486 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.206 2.324 -0.754 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.796 1.939 -2.388 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.735 0.795 -1.533 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.160 2.903 -0.376 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.683 1.387 -1.149 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.303 2.948 -1.739 1.00 0.00 H new ATOM 410 N LYS A 27 0.489 0.084 -5.794 1.00 0.00 N ATOM 411 CA LYS A 27 0.319 -0.826 -6.965 1.00 0.00 C ATOM 412 C LYS A 27 1.135 -2.098 -6.715 1.00 0.00 C ATOM 413 O LYS A 27 0.863 -3.149 -7.261 1.00 0.00 O ATOM 414 CB LYS A 27 0.845 -0.044 -8.180 1.00 0.00 C ATOM 415 CG LYS A 27 2.377 -0.056 -8.205 1.00 0.00 C ATOM 416 CD LYS A 27 2.866 -1.197 -9.102 1.00 0.00 C ATOM 417 CE LYS A 27 3.963 -0.680 -10.038 1.00 0.00 C ATOM 418 NZ LYS A 27 3.293 -0.511 -11.357 1.00 0.00 N ATOM 0 H LYS A 27 0.814 1.026 -6.012 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.716 -1.127 -7.130 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.457 -0.484 -9.099 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.484 0.984 -8.142 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.752 0.898 -8.575 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.767 -0.181 -7.195 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.250 -2.014 -8.491 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.036 -1.597 -9.684 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.375 0.264 -9.680 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.791 -1.385 -10.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.981 -0.159 -12.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.916 -1.427 -11.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.513 0.171 -11.265 1.00 0.00 H new ATOM 432 N LEU A 28 2.121 -1.998 -5.863 1.00 0.00 N ATOM 433 CA LEU A 28 2.952 -3.166 -5.524 1.00 0.00 C ATOM 434 C LEU A 28 2.223 -3.987 -4.440 1.00 0.00 C ATOM 435 O LEU A 28 1.941 -5.147 -4.638 1.00 0.00 O ATOM 436 CB LEU A 28 4.260 -2.539 -5.033 1.00 0.00 C ATOM 437 CG LEU A 28 5.008 -3.521 -4.153 1.00 0.00 C ATOM 438 CD1 LEU A 28 6.450 -3.654 -4.640 1.00 0.00 C ATOM 439 CD2 LEU A 28 4.990 -3.022 -2.709 1.00 0.00 C ATOM 0 H LEU A 28 2.382 -1.136 -5.385 1.00 0.00 H new ATOM 0 HA LEU A 28 3.141 -3.859 -6.344 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.879 -2.256 -5.884 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.049 -1.627 -4.476 1.00 0.00 H new ATOM 0 HG LEU A 28 4.525 -4.497 -4.203 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.985 -4.361 -4.005 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.455 -4.015 -5.669 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.941 -2.682 -4.594 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.527 -3.726 -2.074 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.471 -2.045 -2.656 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.959 -2.938 -2.366 1.00 0.00 H new ATOM 451 N PHE A 29 1.878 -3.389 -3.315 1.00 0.00 N ATOM 452 CA PHE A 29 1.121 -4.140 -2.258 1.00 0.00 C ATOM 453 C PHE A 29 -0.095 -4.788 -2.899 1.00 0.00 C ATOM 454 O PHE A 29 -0.517 -5.863 -2.539 1.00 0.00 O ATOM 455 CB PHE A 29 0.642 -3.077 -1.260 1.00 0.00 C ATOM 456 CG PHE A 29 1.805 -2.464 -0.527 1.00 0.00 C ATOM 457 CD1 PHE A 29 3.052 -3.098 -0.497 1.00 0.00 C ATOM 458 CD2 PHE A 29 1.628 -1.237 0.111 1.00 0.00 C ATOM 459 CE1 PHE A 29 4.118 -2.500 0.170 1.00 0.00 C ATOM 460 CE2 PHE A 29 2.692 -0.644 0.780 1.00 0.00 C ATOM 461 CZ PHE A 29 3.934 -1.272 0.807 1.00 0.00 C ATOM 0 H PHE A 29 2.088 -2.417 -3.087 1.00 0.00 H new ATOM 0 HA PHE A 29 1.730 -4.908 -1.782 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.090 -2.300 -1.788 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.046 -3.528 -0.545 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.187 -4.049 -0.990 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.665 -0.748 0.085 1.00 0.00 H new ATOM 0 HE1 PHE A 29 5.083 -2.984 0.194 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.555 0.304 1.279 1.00 0.00 H new ATOM 0 HZ PHE A 29 4.760 -0.806 1.324 1.00 0.00 H new ATOM 471 N TYR A 30 -0.655 -4.117 -3.855 1.00 0.00 N ATOM 472 CA TYR A 30 -1.846 -4.663 -4.549 1.00 0.00 C ATOM 473 C TYR A 30 -1.408 -5.789 -5.487 1.00 0.00 C ATOM 474 O TYR A 30 -2.164 -6.692 -5.784 1.00 0.00 O ATOM 475 CB TYR A 30 -2.422 -3.476 -5.318 1.00 0.00 C ATOM 476 CG TYR A 30 -3.919 -3.500 -5.198 1.00 0.00 C ATOM 477 CD1 TYR A 30 -4.531 -2.974 -4.057 1.00 0.00 C ATOM 478 CD2 TYR A 30 -4.693 -4.052 -6.219 1.00 0.00 C ATOM 479 CE1 TYR A 30 -5.922 -2.999 -3.938 1.00 0.00 C ATOM 480 CE2 TYR A 30 -6.086 -4.080 -6.102 1.00 0.00 C ATOM 481 CZ TYR A 30 -6.703 -3.553 -4.960 1.00 0.00 C ATOM 482 OH TYR A 30 -8.076 -3.579 -4.842 1.00 0.00 O ATOM 0 H TYR A 30 -0.338 -3.207 -4.189 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.588 -5.089 -3.874 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.027 -2.541 -4.920 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.127 -3.527 -6.366 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.929 -2.549 -3.268 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -4.216 -4.457 -7.099 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -6.396 -2.591 -3.057 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -6.686 -4.508 -6.892 1.00 0.00 H new ATOM 0 HH TYR A 30 -8.325 -3.481 -3.899 1.00 0.00 H new ATOM 492 N ALA A 31 -0.175 -5.757 -5.928 1.00 0.00 N ATOM 493 CA ALA A 31 0.330 -6.844 -6.815 1.00 0.00 C ATOM 494 C ALA A 31 0.840 -7.993 -5.943 1.00 0.00 C ATOM 495 O ALA A 31 0.763 -9.150 -6.305 1.00 0.00 O ATOM 496 CB ALA A 31 1.477 -6.216 -7.609 1.00 0.00 C ATOM 0 H ALA A 31 0.501 -5.025 -5.711 1.00 0.00 H new ATOM 0 HA ALA A 31 -0.436 -7.244 -7.480 1.00 0.00 H new ATOM 0 HB1 ALA A 31 1.900 -6.958 -8.286 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.100 -5.372 -8.186 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.249 -5.870 -6.921 1.00 0.00 H new ATOM 502 N GLU A 32 1.338 -7.668 -4.777 1.00 0.00 N ATOM 503 CA GLU A 32 1.833 -8.713 -3.843 1.00 0.00 C ATOM 504 C GLU A 32 0.681 -9.145 -2.942 1.00 0.00 C ATOM 505 O GLU A 32 0.312 -10.301 -2.903 1.00 0.00 O ATOM 506 CB GLU A 32 2.934 -8.035 -3.027 1.00 0.00 C ATOM 507 CG GLU A 32 3.859 -9.099 -2.433 1.00 0.00 C ATOM 508 CD GLU A 32 4.879 -9.534 -3.486 1.00 0.00 C ATOM 509 OE1 GLU A 32 4.513 -10.319 -4.346 1.00 0.00 O ATOM 510 OE2 GLU A 32 6.007 -9.078 -3.413 1.00 0.00 O ATOM 0 H GLU A 32 1.422 -6.712 -4.433 1.00 0.00 H new ATOM 0 HA GLU A 32 2.211 -9.599 -4.352 1.00 0.00 H new ATOM 0 HB2 GLU A 32 3.504 -7.355 -3.660 1.00 0.00 H new ATOM 0 HB3 GLU A 32 2.494 -7.435 -2.230 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.372 -8.702 -1.557 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.276 -9.958 -2.099 1.00 0.00 H new ATOM 517 N TYR A 33 0.099 -8.214 -2.232 1.00 0.00 N ATOM 518 CA TYR A 33 -1.055 -8.560 -1.340 1.00 0.00 C ATOM 519 C TYR A 33 -2.376 -8.330 -2.092 1.00 0.00 C ATOM 520 O TYR A 33 -2.817 -7.205 -2.218 1.00 0.00 O ATOM 521 CB TYR A 33 -0.989 -7.611 -0.127 1.00 0.00 C ATOM 522 CG TYR A 33 0.427 -7.153 0.176 1.00 0.00 C ATOM 523 CD1 TYR A 33 1.517 -8.021 0.017 1.00 0.00 C ATOM 524 CD2 TYR A 33 0.640 -5.848 0.632 1.00 0.00 C ATOM 525 CE1 TYR A 33 2.812 -7.575 0.315 1.00 0.00 C ATOM 526 CE2 TYR A 33 1.929 -5.407 0.926 1.00 0.00 C ATOM 527 CZ TYR A 33 3.017 -6.269 0.768 1.00 0.00 C ATOM 528 OH TYR A 33 4.292 -5.832 1.063 1.00 0.00 O ATOM 0 H TYR A 33 0.370 -7.231 -2.229 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.006 -9.603 -1.029 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.617 -6.740 -0.316 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.399 -8.115 0.748 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.359 -9.030 -0.334 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.198 -5.179 0.757 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.653 -8.242 0.194 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.087 -4.398 1.276 1.00 0.00 H new ATOM 0 HH TYR A 33 4.344 -4.862 0.930 1.00 0.00 H new ATOM 538 N PRO A 34 -2.979 -9.394 -2.563 1.00 0.00 N ATOM 539 CA PRO A 34 -4.265 -9.269 -3.297 1.00 0.00 C ATOM 540 C PRO A 34 -5.395 -8.906 -2.332 1.00 0.00 C ATOM 541 O PRO A 34 -5.249 -9.005 -1.131 1.00 0.00 O ATOM 542 CB PRO A 34 -4.480 -10.661 -3.885 1.00 0.00 C ATOM 543 CG PRO A 34 -3.709 -11.578 -2.991 1.00 0.00 C ATOM 544 CD PRO A 34 -2.538 -10.792 -2.464 1.00 0.00 C ATOM 0 HA PRO A 34 -4.250 -8.488 -4.058 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.538 -10.923 -3.903 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.120 -10.716 -4.913 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -4.334 -11.935 -2.173 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.369 -12.457 -3.539 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.304 -11.065 -1.435 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.639 -10.970 -3.054 1.00 0.00 H new ATOM 552 N SER A 35 -6.520 -8.484 -2.854 1.00 0.00 N ATOM 553 CA SER A 35 -7.670 -8.103 -1.976 1.00 0.00 C ATOM 554 C SER A 35 -7.236 -7.037 -0.968 1.00 0.00 C ATOM 555 O SER A 35 -6.523 -7.316 -0.025 1.00 0.00 O ATOM 556 CB SER A 35 -8.083 -9.391 -1.259 1.00 0.00 C ATOM 557 OG SER A 35 -8.876 -10.182 -2.136 1.00 0.00 O ATOM 0 H SER A 35 -6.692 -8.387 -3.855 1.00 0.00 H new ATOM 0 HA SER A 35 -8.497 -7.681 -2.547 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.199 -9.947 -0.948 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.645 -9.154 -0.356 1.00 0.00 H new ATOM 0 HG SER A 35 -9.141 -11.009 -1.681 1.00 0.00 H new ATOM 563 N THR A 36 -7.657 -5.814 -1.167 1.00 0.00 N ATOM 564 CA THR A 36 -7.261 -4.724 -0.224 1.00 0.00 C ATOM 565 C THR A 36 -7.484 -5.156 1.227 1.00 0.00 C ATOM 566 O THR A 36 -6.708 -4.832 2.101 1.00 0.00 O ATOM 567 CB THR A 36 -8.156 -3.538 -0.566 1.00 0.00 C ATOM 568 OG1 THR A 36 -8.200 -3.361 -1.974 1.00 0.00 O ATOM 569 CG2 THR A 36 -7.594 -2.286 0.095 1.00 0.00 C ATOM 0 H THR A 36 -8.256 -5.523 -1.939 1.00 0.00 H new ATOM 0 HA THR A 36 -6.204 -4.476 -0.323 1.00 0.00 H new ATOM 0 HB THR A 36 -9.167 -3.722 -0.202 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.363 -3.682 -2.370 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.228 -1.432 -0.144 1.00 0.00 H new ATOM 0 HG22 THR A 36 -7.567 -2.426 1.176 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.584 -2.102 -0.273 1.00 0.00 H new ATOM 577 N ARG A 37 -8.533 -5.888 1.491 1.00 0.00 N ATOM 578 CA ARG A 37 -8.778 -6.339 2.892 1.00 0.00 C ATOM 579 C ARG A 37 -7.616 -7.229 3.348 1.00 0.00 C ATOM 580 O ARG A 37 -7.105 -7.087 4.441 1.00 0.00 O ATOM 581 CB ARG A 37 -10.100 -7.112 2.851 1.00 0.00 C ATOM 582 CG ARG A 37 -9.971 -8.330 1.933 1.00 0.00 C ATOM 583 CD ARG A 37 -11.347 -8.972 1.742 1.00 0.00 C ATOM 584 NE ARG A 37 -11.391 -10.085 2.732 1.00 0.00 N ATOM 585 CZ ARG A 37 -10.784 -11.211 2.472 1.00 0.00 C ATOM 586 NH1 ARG A 37 -10.998 -11.820 1.339 1.00 0.00 N ATOM 587 NH2 ARG A 37 -9.964 -11.727 3.346 1.00 0.00 N ATOM 0 H ARG A 37 -9.225 -6.191 0.805 1.00 0.00 H new ATOM 0 HA ARG A 37 -8.841 -5.511 3.599 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.374 -7.432 3.856 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.899 -6.462 2.495 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -9.561 -8.030 0.969 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -9.278 -9.052 2.364 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.147 -8.253 1.920 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -11.472 -9.343 0.725 1.00 0.00 H new ATOM 0 HE ARG A 37 -11.895 -9.967 3.611 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -11.639 -11.416 0.656 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -10.524 -12.700 1.135 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -9.797 -11.251 4.232 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -9.490 -12.607 3.143 1.00 0.00 H new ATOM 601 N LYS A 38 -7.174 -8.122 2.500 1.00 0.00 N ATOM 602 CA LYS A 38 -6.019 -8.995 2.864 1.00 0.00 C ATOM 603 C LYS A 38 -4.728 -8.185 2.732 1.00 0.00 C ATOM 604 O LYS A 38 -3.734 -8.456 3.378 1.00 0.00 O ATOM 605 CB LYS A 38 -6.045 -10.140 1.851 1.00 0.00 C ATOM 606 CG LYS A 38 -6.926 -11.274 2.380 1.00 0.00 C ATOM 607 CD LYS A 38 -6.170 -12.047 3.465 1.00 0.00 C ATOM 608 CE LYS A 38 -6.299 -13.551 3.209 1.00 0.00 C ATOM 609 NZ LYS A 38 -5.080 -14.149 3.822 1.00 0.00 N ATOM 0 H LYS A 38 -7.563 -8.284 1.571 1.00 0.00 H new ATOM 0 HA LYS A 38 -6.074 -9.371 3.886 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.428 -9.784 0.895 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.033 -10.505 1.673 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -7.853 -10.869 2.786 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.201 -11.945 1.566 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -5.119 -11.757 3.467 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.571 -11.800 4.448 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.206 -13.952 3.661 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -6.352 -13.767 2.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -5.094 -15.180 3.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -4.233 -13.753 3.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -5.061 -13.932 4.839 1.00 0.00 H new ATOM 623 N LEU A 39 -4.753 -7.176 1.901 1.00 0.00 N ATOM 624 CA LEU A 39 -3.553 -6.311 1.704 1.00 0.00 C ATOM 625 C LEU A 39 -3.320 -5.476 2.963 1.00 0.00 C ATOM 626 O LEU A 39 -2.254 -5.475 3.546 1.00 0.00 O ATOM 627 CB LEU A 39 -3.941 -5.414 0.523 1.00 0.00 C ATOM 628 CG LEU A 39 -2.797 -4.463 0.176 1.00 0.00 C ATOM 629 CD1 LEU A 39 -2.820 -4.165 -1.325 1.00 0.00 C ATOM 630 CD2 LEU A 39 -2.959 -3.157 0.958 1.00 0.00 C ATOM 0 H LEU A 39 -5.565 -6.912 1.343 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.636 -6.870 1.516 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.186 -6.029 -0.343 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -4.835 -4.842 0.771 1.00 0.00 H new ATOM 0 HG LEU A 39 -1.847 -4.927 0.441 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.004 -3.486 -1.574 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -2.702 -5.094 -1.882 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.771 -3.702 -1.589 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -2.142 -2.480 0.709 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -3.909 -2.691 0.696 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.942 -3.369 2.027 1.00 0.00 H new ATOM 642 N ALA A 40 -4.331 -4.772 3.380 1.00 0.00 N ATOM 643 CA ALA A 40 -4.229 -3.920 4.603 1.00 0.00 C ATOM 644 C ALA A 40 -3.771 -4.748 5.811 1.00 0.00 C ATOM 645 O ALA A 40 -3.249 -4.216 6.774 1.00 0.00 O ATOM 646 CB ALA A 40 -5.652 -3.400 4.829 1.00 0.00 C ATOM 0 H ALA A 40 -5.241 -4.748 2.920 1.00 0.00 H new ATOM 0 HA ALA A 40 -3.501 -3.118 4.482 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.670 -2.762 5.712 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.972 -2.826 3.960 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.328 -4.242 4.976 1.00 0.00 H new ATOM 652 N GLN A 41 -3.969 -6.039 5.773 1.00 0.00 N ATOM 653 CA GLN A 41 -3.554 -6.897 6.924 1.00 0.00 C ATOM 654 C GLN A 41 -2.029 -6.892 7.076 1.00 0.00 C ATOM 655 O GLN A 41 -1.506 -6.932 8.172 1.00 0.00 O ATOM 656 CB GLN A 41 -4.052 -8.300 6.575 1.00 0.00 C ATOM 657 CG GLN A 41 -3.848 -9.232 7.774 1.00 0.00 C ATOM 658 CD GLN A 41 -5.176 -9.899 8.140 1.00 0.00 C ATOM 659 OE1 GLN A 41 -5.526 -9.985 9.299 1.00 0.00 O ATOM 660 NE2 GLN A 41 -5.936 -10.378 7.192 1.00 0.00 N ATOM 0 H GLN A 41 -4.400 -6.538 4.995 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.965 -6.540 7.868 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -5.107 -8.265 6.304 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.513 -8.683 5.708 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.103 -9.991 7.535 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.467 -8.668 8.625 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -5.643 -10.306 6.218 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -6.823 -10.824 7.426 1.00 0.00 H new ATOM 669 N ARG A 42 -1.316 -6.842 5.983 1.00 0.00 N ATOM 670 CA ARG A 42 0.176 -6.835 6.061 1.00 0.00 C ATOM 671 C ARG A 42 0.682 -5.405 6.263 1.00 0.00 C ATOM 672 O ARG A 42 1.664 -5.170 6.939 1.00 0.00 O ATOM 673 CB ARG A 42 0.642 -7.384 4.712 1.00 0.00 C ATOM 674 CG ARG A 42 1.827 -8.330 4.921 1.00 0.00 C ATOM 675 CD ARG A 42 1.630 -9.592 4.076 1.00 0.00 C ATOM 676 NE ARG A 42 2.544 -10.603 4.676 1.00 0.00 N ATOM 677 CZ ARG A 42 2.244 -11.159 5.818 1.00 0.00 C ATOM 678 NH1 ARG A 42 1.400 -12.154 5.857 1.00 0.00 N ATOM 679 NH2 ARG A 42 2.787 -10.720 6.920 1.00 0.00 N ATOM 0 H ARG A 42 -1.701 -6.806 5.039 1.00 0.00 H new ATOM 0 HA ARG A 42 0.553 -7.428 6.894 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.176 -7.913 4.222 1.00 0.00 H new ATOM 0 HB3 ARG A 42 0.931 -6.564 4.055 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.756 -7.833 4.641 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.913 -8.595 5.975 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.594 -9.929 4.106 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.876 -9.409 3.030 1.00 0.00 H new ATOM 0 HE ARG A 42 3.405 -10.861 4.194 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.975 -12.497 4.995 1.00 0.00 H new ATOM 0 HH12 ARG A 42 1.165 -12.589 6.749 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.446 -9.942 6.889 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.552 -11.155 7.812 1.00 0.00 H new ATOM 693 N LEU A 43 0.015 -4.452 5.674 1.00 0.00 N ATOM 694 CA LEU A 43 0.434 -3.027 5.816 1.00 0.00 C ATOM 695 C LEU A 43 -0.133 -2.417 7.103 1.00 0.00 C ATOM 696 O LEU A 43 -0.010 -1.231 7.340 1.00 0.00 O ATOM 697 CB LEU A 43 -0.139 -2.346 4.574 1.00 0.00 C ATOM 698 CG LEU A 43 0.924 -2.252 3.458 1.00 0.00 C ATOM 699 CD1 LEU A 43 1.717 -0.955 3.601 1.00 0.00 C ATOM 700 CD2 LEU A 43 1.896 -3.436 3.528 1.00 0.00 C ATOM 0 H LEU A 43 -0.811 -4.600 5.094 1.00 0.00 H new ATOM 0 HA LEU A 43 1.515 -2.910 5.888 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.002 -2.905 4.213 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.491 -1.347 4.832 1.00 0.00 H new ATOM 0 HG LEU A 43 0.407 -2.270 2.499 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.465 -0.897 2.810 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.040 -0.104 3.524 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.213 -0.937 4.571 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.635 -3.347 2.732 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.401 -3.435 4.494 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.344 -4.368 3.408 1.00 0.00 H new ATOM 712 N GLY A 44 -0.741 -3.218 7.941 1.00 0.00 N ATOM 713 CA GLY A 44 -1.306 -2.691 9.222 1.00 0.00 C ATOM 714 C GLY A 44 -2.156 -1.451 8.949 1.00 0.00 C ATOM 715 O GLY A 44 -1.715 -0.332 9.133 1.00 0.00 O ATOM 0 H GLY A 44 -0.871 -4.219 7.793 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.912 -3.458 9.704 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.498 -2.443 9.910 1.00 0.00 H new ATOM 719 N VAL A 45 -3.369 -1.636 8.505 1.00 0.00 N ATOM 720 CA VAL A 45 -4.240 -0.462 8.212 1.00 0.00 C ATOM 721 C VAL A 45 -5.717 -0.860 8.268 1.00 0.00 C ATOM 722 O VAL A 45 -6.053 -2.013 8.450 1.00 0.00 O ATOM 723 CB VAL A 45 -3.856 -0.008 6.796 1.00 0.00 C ATOM 724 CG1 VAL A 45 -2.864 1.152 6.891 1.00 0.00 C ATOM 725 CG2 VAL A 45 -3.212 -1.165 6.020 1.00 0.00 C ATOM 0 H VAL A 45 -3.794 -2.547 8.333 1.00 0.00 H new ATOM 0 HA VAL A 45 -4.101 0.335 8.942 1.00 0.00 H new ATOM 0 HB VAL A 45 -4.755 0.312 6.270 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -2.588 1.478 5.888 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -3.324 1.981 7.428 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -1.972 0.825 7.424 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.945 -0.828 5.018 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -2.315 -1.498 6.542 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.918 -1.992 5.948 1.00 0.00 H new ATOM 735 N SER A 46 -6.600 0.092 8.112 1.00 0.00 N ATOM 736 CA SER A 46 -8.057 -0.223 8.155 1.00 0.00 C ATOM 737 C SER A 46 -8.570 -0.555 6.749 1.00 0.00 C ATOM 738 O SER A 46 -9.671 -0.197 6.384 1.00 0.00 O ATOM 739 CB SER A 46 -8.721 1.049 8.681 1.00 0.00 C ATOM 740 OG SER A 46 -8.791 0.988 10.100 1.00 0.00 O ATOM 0 H SER A 46 -6.374 1.074 7.957 1.00 0.00 H new ATOM 0 HA SER A 46 -8.274 -1.087 8.783 1.00 0.00 H new ATOM 0 HB2 SER A 46 -8.152 1.925 8.370 1.00 0.00 H new ATOM 0 HB3 SER A 46 -9.721 1.152 8.260 1.00 0.00 H new ATOM 0 HG SER A 46 -9.215 1.803 10.442 1.00 0.00 H new ATOM 746 N HIS A 47 -7.771 -1.239 5.967 1.00 0.00 N ATOM 747 CA HIS A 47 -8.177 -1.616 4.579 1.00 0.00 C ATOM 748 C HIS A 47 -8.847 -0.447 3.847 1.00 0.00 C ATOM 749 O HIS A 47 -8.202 0.274 3.121 1.00 0.00 O ATOM 750 CB HIS A 47 -9.148 -2.792 4.750 1.00 0.00 C ATOM 751 CG HIS A 47 -9.897 -3.017 3.463 1.00 0.00 C ATOM 752 ND1 HIS A 47 -11.001 -3.842 3.379 1.00 0.00 N ATOM 753 CD2 HIS A 47 -9.716 -2.508 2.203 1.00 0.00 C ATOM 754 CE1 HIS A 47 -11.434 -3.799 2.106 1.00 0.00 C ATOM 755 NE2 HIS A 47 -10.686 -3.003 1.349 1.00 0.00 N ATOM 0 H HIS A 47 -6.840 -1.556 6.237 1.00 0.00 H new ATOM 0 HA HIS A 47 -7.314 -1.885 3.970 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -8.600 -3.693 5.026 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -9.848 -2.584 5.559 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -8.932 -1.822 1.919 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -12.290 -4.348 1.742 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -10.802 -2.801 0.356 1.00 0.00 H new ATOM 763 N THR A 48 -10.135 -0.272 4.003 1.00 0.00 N ATOM 764 CA THR A 48 -10.830 0.837 3.281 1.00 0.00 C ATOM 765 C THR A 48 -9.948 2.082 3.255 1.00 0.00 C ATOM 766 O THR A 48 -9.860 2.771 2.257 1.00 0.00 O ATOM 767 CB THR A 48 -12.104 1.113 4.069 1.00 0.00 C ATOM 768 OG1 THR A 48 -12.458 -0.031 4.836 1.00 0.00 O ATOM 769 CG2 THR A 48 -13.229 1.447 3.093 1.00 0.00 C ATOM 0 H THR A 48 -10.733 -0.846 4.597 1.00 0.00 H new ATOM 0 HA THR A 48 -11.047 0.569 2.247 1.00 0.00 H new ATOM 0 HB THR A 48 -11.940 1.952 4.745 1.00 0.00 H new ATOM 0 HG1 THR A 48 -13.277 0.155 5.341 1.00 0.00 H new ATOM 0 HG21 THR A 48 -14.145 1.646 3.648 1.00 0.00 H new ATOM 0 HG22 THR A 48 -12.957 2.329 2.513 1.00 0.00 H new ATOM 0 HG23 THR A 48 -13.389 0.605 2.420 1.00 0.00 H new ATOM 777 N ALA A 49 -9.272 2.359 4.338 1.00 0.00 N ATOM 778 CA ALA A 49 -8.374 3.546 4.361 1.00 0.00 C ATOM 779 C ALA A 49 -7.335 3.398 3.249 1.00 0.00 C ATOM 780 O ALA A 49 -7.037 4.333 2.531 1.00 0.00 O ATOM 781 CB ALA A 49 -7.706 3.525 5.738 1.00 0.00 C ATOM 0 H ALA A 49 -9.303 1.817 5.202 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.904 4.485 4.199 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.028 4.374 5.826 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.469 3.588 6.514 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.144 2.598 5.856 1.00 0.00 H new ATOM 787 N ILE A 50 -6.807 2.213 3.089 1.00 0.00 N ATOM 788 CA ILE A 50 -5.811 1.979 2.011 1.00 0.00 C ATOM 789 C ILE A 50 -6.538 1.901 0.663 1.00 0.00 C ATOM 790 O ILE A 50 -6.124 2.500 -0.308 1.00 0.00 O ATOM 791 CB ILE A 50 -5.116 0.646 2.376 1.00 0.00 C ATOM 792 CG1 ILE A 50 -3.662 0.700 1.905 1.00 0.00 C ATOM 793 CG2 ILE A 50 -5.809 -0.561 1.716 1.00 0.00 C ATOM 794 CD1 ILE A 50 -2.903 -0.512 2.446 1.00 0.00 C ATOM 0 H ILE A 50 -7.025 1.398 3.661 1.00 0.00 H new ATOM 0 HA ILE A 50 -5.075 2.778 1.924 1.00 0.00 H new ATOM 0 HB ILE A 50 -5.173 0.520 3.457 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -3.622 0.710 0.816 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.191 1.621 2.250 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -5.290 -1.477 1.998 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -6.845 -0.613 2.050 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -5.783 -0.448 0.632 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.867 -0.472 2.110 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.931 -0.502 3.536 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -3.369 -1.427 2.079 1.00 0.00 H new ATOM 806 N ALA A 51 -7.628 1.173 0.605 1.00 0.00 N ATOM 807 CA ALA A 51 -8.388 1.053 -0.677 1.00 0.00 C ATOM 808 C ALA A 51 -8.652 2.440 -1.257 1.00 0.00 C ATOM 809 O ALA A 51 -8.377 2.698 -2.413 1.00 0.00 O ATOM 810 CB ALA A 51 -9.707 0.373 -0.304 1.00 0.00 C ATOM 0 H ALA A 51 -8.023 0.657 1.391 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.839 0.486 -1.429 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -10.319 0.251 -1.198 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -9.502 -0.605 0.131 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -10.241 0.988 0.420 1.00 0.00 H new ATOM 816 N ASN A 52 -9.174 3.337 -0.459 1.00 0.00 N ATOM 817 CA ASN A 52 -9.438 4.715 -0.961 1.00 0.00 C ATOM 818 C ASN A 52 -8.195 5.236 -1.686 1.00 0.00 C ATOM 819 O ASN A 52 -8.285 5.932 -2.677 1.00 0.00 O ATOM 820 CB ASN A 52 -9.729 5.543 0.290 1.00 0.00 C ATOM 821 CG ASN A 52 -10.877 6.511 0.007 1.00 0.00 C ATOM 822 OD1 ASN A 52 -10.661 7.611 -0.462 1.00 0.00 O ATOM 823 ND2 ASN A 52 -12.101 6.143 0.274 1.00 0.00 N ATOM 0 H ASN A 52 -9.427 3.173 0.515 1.00 0.00 H new ATOM 0 HA ASN A 52 -10.266 4.759 -1.668 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -9.989 4.887 1.121 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.838 6.096 0.588 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -12.877 6.779 0.089 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -12.282 5.219 0.668 1.00 0.00 H new ATOM 830 N LYS A 53 -7.032 4.877 -1.205 1.00 0.00 N ATOM 831 CA LYS A 53 -5.778 5.326 -1.877 1.00 0.00 C ATOM 832 C LYS A 53 -5.532 4.462 -3.117 1.00 0.00 C ATOM 833 O LYS A 53 -5.096 4.943 -4.142 1.00 0.00 O ATOM 834 CB LYS A 53 -4.656 5.127 -0.854 1.00 0.00 C ATOM 835 CG LYS A 53 -5.075 5.705 0.503 1.00 0.00 C ATOM 836 CD LYS A 53 -3.908 6.486 1.111 1.00 0.00 C ATOM 837 CE LYS A 53 -3.144 5.587 2.088 1.00 0.00 C ATOM 838 NZ LYS A 53 -2.901 6.440 3.283 1.00 0.00 N ATOM 0 H LYS A 53 -6.898 4.294 -0.379 1.00 0.00 H new ATOM 0 HA LYS A 53 -5.833 6.366 -2.199 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -4.430 4.066 -0.752 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -3.745 5.615 -1.201 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -5.938 6.359 0.380 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -5.377 4.901 1.174 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -3.240 6.834 0.323 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -4.279 7.371 1.629 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -3.724 4.701 2.346 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -2.207 5.239 1.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -2.352 5.905 3.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -2.370 7.289 3.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -3.811 6.723 3.698 1.00 0.00 H new ATOM 852 N LEU A 54 -5.822 3.187 -3.036 1.00 0.00 N ATOM 853 CA LEU A 54 -5.614 2.305 -4.223 1.00 0.00 C ATOM 854 C LEU A 54 -6.532 2.766 -5.360 1.00 0.00 C ATOM 855 O LEU A 54 -6.085 3.089 -6.442 1.00 0.00 O ATOM 856 CB LEU A 54 -6.004 0.886 -3.772 1.00 0.00 C ATOM 857 CG LEU A 54 -4.846 0.171 -3.040 1.00 0.00 C ATOM 858 CD1 LEU A 54 -3.518 0.342 -3.783 1.00 0.00 C ATOM 859 CD2 LEU A 54 -4.702 0.730 -1.631 1.00 0.00 C ATOM 0 H LEU A 54 -6.191 2.723 -2.206 1.00 0.00 H new ATOM 0 HA LEU A 54 -4.585 2.337 -4.582 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -6.870 0.941 -3.113 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -6.301 0.299 -4.641 1.00 0.00 H new ATOM 0 HG LEU A 54 -5.086 -0.892 -3.002 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -2.727 -0.174 -3.238 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -3.604 -0.080 -4.784 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -3.276 1.402 -3.856 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -3.884 0.222 -1.120 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.490 1.798 -1.683 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -5.629 0.571 -1.080 1.00 0.00 H new ATOM 871 N LYS A 55 -7.816 2.801 -5.121 1.00 0.00 N ATOM 872 CA LYS A 55 -8.766 3.241 -6.187 1.00 0.00 C ATOM 873 C LYS A 55 -8.381 4.631 -6.703 1.00 0.00 C ATOM 874 O LYS A 55 -8.435 4.900 -7.887 1.00 0.00 O ATOM 875 CB LYS A 55 -10.136 3.282 -5.508 1.00 0.00 C ATOM 876 CG LYS A 55 -11.215 2.822 -6.496 1.00 0.00 C ATOM 877 CD LYS A 55 -12.271 3.919 -6.652 1.00 0.00 C ATOM 878 CE LYS A 55 -13.432 3.395 -7.500 1.00 0.00 C ATOM 879 NZ LYS A 55 -13.235 4.006 -8.843 1.00 0.00 N ATOM 0 H LYS A 55 -8.249 2.544 -4.234 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.757 2.571 -7.047 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -10.136 2.638 -4.628 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -10.352 4.293 -5.163 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.765 2.597 -7.463 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.681 1.903 -6.140 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.634 4.231 -5.673 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -11.831 4.798 -7.123 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -13.420 2.307 -7.556 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -14.393 3.682 -7.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -13.994 3.693 -9.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -13.258 5.042 -8.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -12.315 3.710 -9.227 1.00 0.00 H new ATOM 893 N GLN A 56 -7.997 5.517 -5.822 1.00 0.00 N ATOM 894 CA GLN A 56 -7.617 6.892 -6.262 1.00 0.00 C ATOM 895 C GLN A 56 -6.302 6.873 -7.050 1.00 0.00 C ATOM 896 O GLN A 56 -6.125 7.630 -7.984 1.00 0.00 O ATOM 897 CB GLN A 56 -7.454 7.694 -4.970 1.00 0.00 C ATOM 898 CG GLN A 56 -7.487 9.193 -5.288 1.00 0.00 C ATOM 899 CD GLN A 56 -8.540 9.880 -4.416 1.00 0.00 C ATOM 900 OE1 GLN A 56 -8.341 10.059 -3.231 1.00 0.00 O ATOM 901 NE2 GLN A 56 -9.660 10.276 -4.957 1.00 0.00 N ATOM 0 H GLN A 56 -7.930 5.348 -4.818 1.00 0.00 H new ATOM 0 HA GLN A 56 -8.368 7.325 -6.924 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -8.252 7.443 -4.271 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -6.512 7.435 -4.486 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -6.507 9.635 -5.108 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -7.717 9.346 -6.342 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -9.827 10.126 -5.952 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -10.368 10.736 -4.385 1.00 0.00 H new ATOM 910 N TYR A 57 -5.374 6.025 -6.683 1.00 0.00 N ATOM 911 CA TYR A 57 -4.078 5.979 -7.420 1.00 0.00 C ATOM 912 C TYR A 57 -4.243 5.247 -8.757 1.00 0.00 C ATOM 913 O TYR A 57 -3.315 5.149 -9.536 1.00 0.00 O ATOM 914 CB TYR A 57 -3.125 5.223 -6.493 1.00 0.00 C ATOM 915 CG TYR A 57 -2.475 6.203 -5.545 1.00 0.00 C ATOM 916 CD1 TYR A 57 -3.262 6.958 -4.666 1.00 0.00 C ATOM 917 CD2 TYR A 57 -1.086 6.363 -5.551 1.00 0.00 C ATOM 918 CE1 TYR A 57 -2.657 7.872 -3.793 1.00 0.00 C ATOM 919 CE2 TYR A 57 -0.484 7.280 -4.685 1.00 0.00 C ATOM 920 CZ TYR A 57 -1.269 8.035 -3.806 1.00 0.00 C ATOM 921 OH TYR A 57 -0.672 8.944 -2.956 1.00 0.00 O ATOM 0 H TYR A 57 -5.459 5.366 -5.909 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.704 6.974 -7.661 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -3.670 4.463 -5.933 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.365 4.705 -7.077 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -4.335 6.836 -4.661 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.478 5.778 -6.225 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -3.263 8.450 -3.111 1.00 0.00 H new ATOM 0 HE2 TYR A 57 0.589 7.406 -4.694 1.00 0.00 H new ATOM 0 HH TYR A 57 -0.811 8.663 -2.027 1.00 0.00 H new ATOM 931 N GLY A 58 -5.412 4.729 -9.027 1.00 0.00 N ATOM 932 CA GLY A 58 -5.630 4.000 -10.309 1.00 0.00 C ATOM 933 C GLY A 58 -5.343 2.514 -10.097 1.00 0.00 C ATOM 934 O GLY A 58 -5.041 1.791 -11.025 1.00 0.00 O ATOM 0 H GLY A 58 -6.226 4.780 -8.414 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.656 4.139 -10.651 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -4.978 4.401 -11.085 1.00 0.00 H new ATOM 938 N ILE A 59 -5.427 2.056 -8.875 1.00 0.00 N ATOM 939 CA ILE A 59 -5.151 0.617 -8.593 1.00 0.00 C ATOM 940 C ILE A 59 -6.386 -0.236 -8.869 1.00 0.00 C ATOM 941 O ILE A 59 -7.510 0.204 -8.724 1.00 0.00 O ATOM 942 CB ILE A 59 -4.782 0.559 -7.112 1.00 0.00 C ATOM 943 CG1 ILE A 59 -3.708 1.615 -6.809 1.00 0.00 C ATOM 944 CG2 ILE A 59 -4.244 -0.839 -6.786 1.00 0.00 C ATOM 945 CD1 ILE A 59 -2.484 1.372 -7.685 1.00 0.00 C ATOM 0 H ILE A 59 -5.675 2.617 -8.060 1.00 0.00 H new ATOM 0 HA ILE A 59 -4.355 0.228 -9.228 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.662 0.762 -6.502 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -4.105 2.614 -6.992 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.428 1.571 -5.756 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -3.978 -0.889 -5.730 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -5.010 -1.583 -7.003 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.361 -1.040 -7.393 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.725 2.123 -7.466 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.082 0.380 -7.481 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -2.769 1.439 -8.735 1.00 0.00 H new ATOM 957 N GLY A 60 -6.177 -1.460 -9.267 1.00 0.00 N ATOM 958 CA GLY A 60 -7.326 -2.364 -9.558 1.00 0.00 C ATOM 959 C GLY A 60 -7.990 -1.942 -10.870 1.00 0.00 C ATOM 960 O GLY A 60 -9.143 -1.559 -10.898 1.00 0.00 O ATOM 0 H GLY A 60 -5.256 -1.875 -9.404 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -6.982 -3.396 -9.628 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -8.049 -2.324 -8.743 1.00 0.00 H new ATOM 964 N LYS A 61 -7.270 -2.012 -11.958 1.00 0.00 N ATOM 965 CA LYS A 61 -7.857 -1.619 -13.273 1.00 0.00 C ATOM 966 C LYS A 61 -7.921 -2.829 -14.208 1.00 0.00 C ATOM 967 O LYS A 61 -7.077 -3.700 -14.076 1.00 0.00 O ATOM 968 CB LYS A 61 -6.911 -0.549 -13.832 1.00 0.00 C ATOM 969 CG LYS A 61 -5.532 -1.158 -14.105 1.00 0.00 C ATOM 970 CD LYS A 61 -5.398 -1.483 -15.596 1.00 0.00 C ATOM 971 CE LYS A 61 -4.018 -1.047 -16.098 1.00 0.00 C ATOM 972 NZ LYS A 61 -4.289 0.042 -17.077 1.00 0.00 N ATOM 973 OXT LYS A 61 -8.815 -2.866 -15.038 1.00 0.00 O ATOM 0 H LYS A 61 -6.300 -2.325 -11.993 1.00 0.00 H new ATOM 0 HA LYS A 61 -8.876 -1.244 -13.174 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.322 -0.133 -14.752 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.820 0.274 -13.123 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -4.750 -0.462 -13.803 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.399 -2.063 -13.512 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.533 -2.552 -15.758 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -6.179 -0.973 -16.161 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -3.393 -0.693 -15.278 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -3.489 -1.876 -16.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -3.390 0.392 -17.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -4.880 -0.325 -17.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.787 0.821 -16.601 1.00 0.00 H new TER 987 LYS A 61