USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=15 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 -27:sc= 0.157 USER MOD Set 1.2: A 36 THR OG1 : rot 180:sc= 0.9 USER MOD Set 2.1: A 1 SER OG : rot -161:sc= 0.0127 USER MOD Set 2.2: A 24 GLN : amide:sc= -0.0753 K(o=-0.063,f=-3.3!) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= -0.519 USER MOD Single : A 11 ASN : amide:sc= -0.0113 X(o=-0.011,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.00242) USER MOD Single : A 13 THR OG1 : rot 89:sc= 0.215 USER MOD Single : A 21 TYR OH : rot 135:sc= -4.54! USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 143:sc= -5.72! 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= -2.59! C(o=-2.6!,f=-5.2!) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HE2:sc= -9.9! C(o=-9.9!,f=-6.6!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.207 USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 LYS NZ :NH3+ -139:sc= -0.0122 (180deg=-0.109) 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 150:sc= -1.08 USER MOD Single : A 61 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0216) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 13.744 -0.777 -2.662 1.00 0.00 N ATOM 2 CA SER A 1 13.818 0.606 -3.219 1.00 0.00 C ATOM 3 C SER A 1 13.964 1.627 -2.086 1.00 0.00 C ATOM 4 O SER A 1 14.854 2.453 -2.094 1.00 0.00 O ATOM 5 CB SER A 1 12.495 0.807 -3.958 1.00 0.00 C ATOM 6 OG SER A 1 12.478 2.099 -4.548 1.00 0.00 O ATOM 0 H1 SER A 1 13.645 -1.460 -3.440 1.00 0.00 H new ATOM 0 H2 SER A 1 14.613 -0.983 -2.129 1.00 0.00 H new ATOM 0 H3 SER A 1 12.923 -0.853 -2.029 1.00 0.00 H new ATOM 0 HA SER A 1 14.676 0.741 -3.878 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.374 0.043 -4.726 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.659 0.699 -3.267 1.00 0.00 H new ATOM 0 HG SER A 1 11.555 2.350 -4.759 1.00 0.00 H new ATOM 14 N ALA A 2 13.094 1.573 -1.114 1.00 0.00 N ATOM 15 CA ALA A 2 13.179 2.538 0.022 1.00 0.00 C ATOM 16 C ALA A 2 13.523 1.797 1.316 1.00 0.00 C ATOM 17 O ALA A 2 14.011 0.684 1.294 1.00 0.00 O ATOM 18 CB ALA A 2 11.784 3.160 0.113 1.00 0.00 C ATOM 0 H ALA A 2 12.327 0.903 -1.057 1.00 0.00 H new ATOM 0 HA ALA A 2 13.953 3.291 -0.128 1.00 0.00 H new ATOM 0 HB1 ALA A 2 11.761 3.884 0.927 1.00 0.00 H new ATOM 0 HB2 ALA A 2 11.547 3.661 -0.825 1.00 0.00 H new ATOM 0 HB3 ALA A 2 11.049 2.378 0.302 1.00 0.00 H new ATOM 24 N VAL A 3 13.267 2.404 2.443 1.00 0.00 N ATOM 25 CA VAL A 3 13.571 1.732 3.743 1.00 0.00 C ATOM 26 C VAL A 3 12.294 1.096 4.298 1.00 0.00 C ATOM 27 O VAL A 3 11.963 1.240 5.458 1.00 0.00 O ATOM 28 CB VAL A 3 14.075 2.849 4.664 1.00 0.00 C ATOM 29 CG1 VAL A 3 15.324 3.490 4.052 1.00 0.00 C ATOM 30 CG2 VAL A 3 12.988 3.916 4.832 1.00 0.00 C ATOM 0 H VAL A 3 12.861 3.336 2.522 1.00 0.00 H new ATOM 0 HA VAL A 3 14.310 0.937 3.645 1.00 0.00 H new ATOM 0 HB VAL A 3 14.319 2.426 5.639 1.00 0.00 H new ATOM 0 HG11 VAL A 3 15.683 4.284 4.706 1.00 0.00 H new ATOM 0 HG12 VAL A 3 16.102 2.735 3.938 1.00 0.00 H new ATOM 0 HG13 VAL A 3 15.077 3.908 3.076 1.00 0.00 H new ATOM 0 HG21 VAL A 3 13.353 4.707 5.488 1.00 0.00 H new ATOM 0 HG22 VAL A 3 12.739 4.338 3.858 1.00 0.00 H new ATOM 0 HG23 VAL A 3 12.098 3.463 5.270 1.00 0.00 H new ATOM 40 N ILE A 4 11.576 0.404 3.460 1.00 0.00 N ATOM 41 CA ILE A 4 10.304 -0.243 3.895 1.00 0.00 C ATOM 42 C ILE A 4 9.930 -1.343 2.902 1.00 0.00 C ATOM 43 O ILE A 4 8.773 -1.595 2.667 1.00 0.00 O ATOM 44 CB ILE A 4 9.245 0.869 3.846 1.00 0.00 C ATOM 45 CG1 ILE A 4 9.517 1.811 2.651 1.00 0.00 C ATOM 46 CG2 ILE A 4 9.272 1.670 5.153 1.00 0.00 C ATOM 47 CD1 ILE A 4 9.608 1.005 1.339 1.00 0.00 C ATOM 0 H ILE A 4 11.818 0.256 2.480 1.00 0.00 H new ATOM 0 HA ILE A 4 10.387 -0.689 4.886 1.00 0.00 H new ATOM 0 HB ILE A 4 8.262 0.415 3.722 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.721 2.552 2.575 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.446 2.357 2.815 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.519 2.457 5.113 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.059 1.006 5.991 1.00 0.00 H new ATOM 0 HG23 ILE A 4 10.257 2.117 5.286 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.800 1.683 0.508 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.420 0.282 1.412 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.668 0.479 1.169 1.00 0.00 H new ATOM 59 N SER A 5 10.910 -1.954 2.286 1.00 0.00 N ATOM 60 CA SER A 5 10.655 -3.019 1.258 1.00 0.00 C ATOM 61 C SER A 5 9.418 -3.873 1.572 1.00 0.00 C ATOM 62 O SER A 5 8.763 -3.728 2.584 1.00 0.00 O ATOM 63 CB SER A 5 11.924 -3.876 1.291 1.00 0.00 C ATOM 64 OG SER A 5 11.598 -5.237 1.032 1.00 0.00 O ATOM 0 H SER A 5 11.897 -1.758 2.453 1.00 0.00 H new ATOM 0 HA SER A 5 10.448 -2.583 0.281 1.00 0.00 H new ATOM 0 HB2 SER A 5 12.636 -3.516 0.548 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.407 -3.788 2.264 1.00 0.00 H new ATOM 0 HG SER A 5 12.414 -5.779 1.053 1.00 0.00 H new ATOM 70 N LEU A 6 9.112 -4.772 0.687 1.00 0.00 N ATOM 71 CA LEU A 6 7.916 -5.656 0.870 1.00 0.00 C ATOM 72 C LEU A 6 8.064 -6.476 2.155 1.00 0.00 C ATOM 73 O LEU A 6 7.090 -6.940 2.717 1.00 0.00 O ATOM 74 CB LEU A 6 7.931 -6.577 -0.359 1.00 0.00 C ATOM 75 CG LEU A 6 6.995 -6.053 -1.469 1.00 0.00 C ATOM 76 CD1 LEU A 6 5.541 -6.406 -1.146 1.00 0.00 C ATOM 77 CD2 LEU A 6 7.120 -4.531 -1.629 1.00 0.00 C ATOM 0 H LEU A 6 9.641 -4.940 -0.169 1.00 0.00 H new ATOM 0 HA LEU A 6 6.985 -5.095 0.956 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.947 -6.654 -0.745 1.00 0.00 H new ATOM 0 HB3 LEU A 6 7.624 -7.581 -0.066 1.00 0.00 H new ATOM 0 HG LEU A 6 7.292 -6.529 -2.403 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.891 -6.031 -1.937 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.437 -7.489 -1.074 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.258 -5.950 -0.197 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.449 -4.192 -2.418 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.853 -4.043 -0.691 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.147 -4.276 -1.892 1.00 0.00 H new ATOM 89 N ASP A 7 9.265 -6.624 2.649 1.00 0.00 N ATOM 90 CA ASP A 7 9.463 -7.377 3.925 1.00 0.00 C ATOM 91 C ASP A 7 9.659 -6.378 5.071 1.00 0.00 C ATOM 92 O ASP A 7 10.111 -6.724 6.146 1.00 0.00 O ATOM 93 CB ASP A 7 10.730 -8.211 3.709 1.00 0.00 C ATOM 94 CG ASP A 7 10.778 -9.348 4.735 1.00 0.00 C ATOM 95 OD1 ASP A 7 10.191 -9.192 5.794 1.00 0.00 O ATOM 96 OD2 ASP A 7 11.403 -10.354 4.444 1.00 0.00 O ATOM 0 H ASP A 7 10.117 -6.257 2.225 1.00 0.00 H new ATOM 0 HA ASP A 7 8.613 -8.009 4.180 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.741 -8.619 2.698 1.00 0.00 H new ATOM 0 HB3 ASP A 7 11.614 -7.581 3.808 1.00 0.00 H new ATOM 101 N GLU A 8 9.309 -5.139 4.842 1.00 0.00 N ATOM 102 CA GLU A 8 9.453 -4.097 5.897 1.00 0.00 C ATOM 103 C GLU A 8 8.417 -2.993 5.663 1.00 0.00 C ATOM 104 O GLU A 8 8.709 -1.819 5.778 1.00 0.00 O ATOM 105 CB GLU A 8 10.872 -3.551 5.728 1.00 0.00 C ATOM 106 CG GLU A 8 11.418 -3.110 7.088 1.00 0.00 C ATOM 107 CD GLU A 8 12.245 -4.243 7.701 1.00 0.00 C ATOM 108 OE1 GLU A 8 12.915 -4.935 6.950 1.00 0.00 O ATOM 109 OE2 GLU A 8 12.194 -4.399 8.910 1.00 0.00 O ATOM 0 H GLU A 8 8.926 -4.803 3.959 1.00 0.00 H new ATOM 0 HA GLU A 8 9.293 -4.488 6.902 1.00 0.00 H new ATOM 0 HB2 GLU A 8 11.518 -4.316 5.296 1.00 0.00 H new ATOM 0 HB3 GLU A 8 10.868 -2.709 5.036 1.00 0.00 H new ATOM 0 HG2 GLU A 8 12.034 -2.218 6.972 1.00 0.00 H new ATOM 0 HG3 GLU A 8 10.596 -2.845 7.753 1.00 0.00 H new ATOM 116 N PHE A 9 7.208 -3.369 5.328 1.00 0.00 N ATOM 117 CA PHE A 9 6.138 -2.352 5.077 1.00 0.00 C ATOM 118 C PHE A 9 5.038 -2.444 6.136 1.00 0.00 C ATOM 119 O PHE A 9 4.134 -1.633 6.168 1.00 0.00 O ATOM 120 CB PHE A 9 5.558 -2.702 3.708 1.00 0.00 C ATOM 121 CG PHE A 9 6.091 -1.762 2.657 1.00 0.00 C ATOM 122 CD1 PHE A 9 6.107 -0.382 2.889 1.00 0.00 C ATOM 123 CD2 PHE A 9 6.555 -2.270 1.444 1.00 0.00 C ATOM 124 CE1 PHE A 9 6.587 0.487 1.903 1.00 0.00 C ATOM 125 CE2 PHE A 9 7.036 -1.402 0.458 1.00 0.00 C ATOM 126 CZ PHE A 9 7.049 -0.025 0.686 1.00 0.00 C ATOM 0 H PHE A 9 6.914 -4.339 5.217 1.00 0.00 H new ATOM 0 HA PHE A 9 6.540 -1.339 5.115 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.813 -3.730 3.449 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.470 -2.642 3.741 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.749 0.012 3.829 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.543 -3.335 1.266 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.601 1.552 2.081 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.397 -1.797 -0.480 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.416 0.645 -0.077 1.00 0.00 H new ATOM 136 N GLU A 10 5.106 -3.415 7.002 1.00 0.00 N ATOM 137 CA GLU A 10 4.056 -3.540 8.054 1.00 0.00 C ATOM 138 C GLU A 10 4.453 -2.719 9.285 1.00 0.00 C ATOM 139 O GLU A 10 3.904 -2.884 10.357 1.00 0.00 O ATOM 140 CB GLU A 10 3.979 -5.038 8.389 1.00 0.00 C ATOM 141 CG GLU A 10 5.379 -5.598 8.678 1.00 0.00 C ATOM 142 CD GLU A 10 5.351 -6.391 9.987 1.00 0.00 C ATOM 143 OE1 GLU A 10 5.507 -5.779 11.031 1.00 0.00 O ATOM 144 OE2 GLU A 10 5.170 -7.597 9.923 1.00 0.00 O ATOM 0 H GLU A 10 5.838 -4.125 7.029 1.00 0.00 H new ATOM 0 HA GLU A 10 3.089 -3.164 7.719 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.334 -5.190 9.255 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.529 -5.580 7.557 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.702 -6.240 7.858 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.100 -4.784 8.749 1.00 0.00 H new ATOM 151 N ASN A 11 5.394 -1.821 9.129 1.00 0.00 N ATOM 152 CA ASN A 11 5.819 -0.972 10.274 1.00 0.00 C ATOM 153 C ASN A 11 4.983 0.309 10.307 1.00 0.00 C ATOM 154 O ASN A 11 4.459 0.687 11.338 1.00 0.00 O ATOM 155 CB ASN A 11 7.289 -0.651 10.008 1.00 0.00 C ATOM 156 CG ASN A 11 8.140 -1.891 10.284 1.00 0.00 C ATOM 157 OD1 ASN A 11 8.676 -2.048 11.364 1.00 0.00 O ATOM 158 ND2 ASN A 11 8.286 -2.787 9.347 1.00 0.00 N ATOM 0 H ASN A 11 5.885 -1.642 8.253 1.00 0.00 H new ATOM 0 HA ASN A 11 5.684 -1.468 11.235 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.421 -0.329 8.975 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.613 0.174 10.643 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.850 -3.619 9.520 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.836 -2.655 8.441 1.00 0.00 H new ATOM 165 N LYS A 12 4.848 0.986 9.190 1.00 0.00 N ATOM 166 CA LYS A 12 4.041 2.236 9.181 1.00 0.00 C ATOM 167 C LYS A 12 2.632 1.971 8.668 1.00 0.00 C ATOM 168 O LYS A 12 2.399 1.084 7.869 1.00 0.00 O ATOM 169 CB LYS A 12 4.750 3.171 8.217 1.00 0.00 C ATOM 170 CG LYS A 12 5.708 4.075 8.985 1.00 0.00 C ATOM 171 CD LYS A 12 6.836 4.495 8.051 1.00 0.00 C ATOM 172 CE LYS A 12 7.948 3.442 8.076 1.00 0.00 C ATOM 173 NZ LYS A 12 8.801 3.811 9.238 1.00 0.00 N ATOM 0 H LYS A 12 5.260 0.725 8.294 1.00 0.00 H new ATOM 0 HA LYS A 12 3.954 2.650 10.185 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.298 2.593 7.473 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.020 3.774 7.678 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.181 4.952 9.360 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.110 3.550 9.852 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.456 4.612 7.036 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.232 5.463 8.357 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.539 2.438 8.190 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.520 3.450 7.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.412 3.008 9.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.391 4.631 8.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.197 4.053 10.049 1.00 0.00 H new ATOM 187 N THR A 13 1.697 2.767 9.096 1.00 0.00 N ATOM 188 CA THR A 13 0.295 2.611 8.616 1.00 0.00 C ATOM 189 C THR A 13 0.168 3.253 7.230 1.00 0.00 C ATOM 190 O THR A 13 -0.712 4.056 6.988 1.00 0.00 O ATOM 191 CB THR A 13 -0.575 3.350 9.640 1.00 0.00 C ATOM 192 OG1 THR A 13 0.217 4.287 10.357 1.00 0.00 O ATOM 193 CG2 THR A 13 -1.185 2.343 10.618 1.00 0.00 C ATOM 0 H THR A 13 1.842 3.525 9.763 1.00 0.00 H new ATOM 0 HA THR A 13 -0.007 1.567 8.527 1.00 0.00 H new ATOM 0 HB THR A 13 -1.373 3.878 9.117 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.219 5.145 9.883 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.803 2.870 11.345 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.799 1.629 10.069 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.388 1.811 11.137 1.00 0.00 H new ATOM 201 N LEU A 14 1.047 2.905 6.324 1.00 0.00 N ATOM 202 CA LEU A 14 1.010 3.488 4.947 1.00 0.00 C ATOM 203 C LEU A 14 1.148 5.015 4.987 1.00 0.00 C ATOM 204 O LEU A 14 2.198 5.552 4.695 1.00 0.00 O ATOM 205 CB LEU A 14 -0.342 3.089 4.356 1.00 0.00 C ATOM 206 CG LEU A 14 -0.197 1.754 3.629 1.00 0.00 C ATOM 207 CD1 LEU A 14 -1.532 1.019 3.649 1.00 0.00 C ATOM 208 CD2 LEU A 14 0.225 2.001 2.179 1.00 0.00 C ATOM 0 H LEU A 14 1.798 2.233 6.482 1.00 0.00 H new ATOM 0 HA LEU A 14 1.839 3.117 4.344 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.088 3.007 5.146 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.692 3.857 3.666 1.00 0.00 H new ATOM 0 HG LEU A 14 0.561 1.151 4.129 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.430 0.066 3.130 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.834 0.840 4.681 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.288 1.625 3.150 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.328 1.047 1.662 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.531 2.605 1.678 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.179 2.527 2.162 1.00 0.00 H new ATOM 220 N ASP A 15 0.087 5.712 5.323 1.00 0.00 N ATOM 221 CA ASP A 15 0.109 7.218 5.365 1.00 0.00 C ATOM 222 C ASP A 15 1.454 7.781 5.846 1.00 0.00 C ATOM 223 O ASP A 15 1.837 8.874 5.476 1.00 0.00 O ATOM 224 CB ASP A 15 -0.995 7.595 6.352 1.00 0.00 C ATOM 225 CG ASP A 15 -2.330 7.698 5.610 1.00 0.00 C ATOM 226 OD1 ASP A 15 -2.363 8.353 4.582 1.00 0.00 O ATOM 227 OD2 ASP A 15 -3.295 7.122 6.084 1.00 0.00 O ATOM 0 H ASP A 15 -0.810 5.297 5.575 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.040 7.632 4.368 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.063 6.847 7.142 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.759 8.545 6.832 1.00 0.00 H new ATOM 232 N GLU A 16 2.169 7.062 6.668 1.00 0.00 N ATOM 233 CA GLU A 16 3.480 7.584 7.159 1.00 0.00 C ATOM 234 C GLU A 16 4.489 7.712 6.009 1.00 0.00 C ATOM 235 O GLU A 16 5.587 8.198 6.204 1.00 0.00 O ATOM 236 CB GLU A 16 3.994 6.558 8.177 1.00 0.00 C ATOM 237 CG GLU A 16 2.898 6.151 9.176 1.00 0.00 C ATOM 238 CD GLU A 16 2.200 7.392 9.745 1.00 0.00 C ATOM 239 OE1 GLU A 16 2.814 8.446 9.751 1.00 0.00 O ATOM 240 OE2 GLU A 16 1.063 7.263 10.170 1.00 0.00 O ATOM 0 H GLU A 16 1.906 6.141 7.020 1.00 0.00 H new ATOM 0 HA GLU A 16 3.358 8.574 7.598 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.355 5.673 7.652 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.843 6.976 8.718 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.167 5.510 8.682 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.335 5.569 9.987 1.00 0.00 H new ATOM 247 N ILE A 17 4.155 7.255 4.825 1.00 0.00 N ATOM 248 CA ILE A 17 5.141 7.331 3.698 1.00 0.00 C ATOM 249 C ILE A 17 4.452 7.321 2.319 1.00 0.00 C ATOM 250 O ILE A 17 5.093 7.099 1.317 1.00 0.00 O ATOM 251 CB ILE A 17 5.973 6.054 3.860 1.00 0.00 C ATOM 252 CG1 ILE A 17 5.026 4.877 4.135 1.00 0.00 C ATOM 253 CG2 ILE A 17 6.948 6.215 5.028 1.00 0.00 C ATOM 254 CD1 ILE A 17 5.794 3.557 4.089 1.00 0.00 C ATOM 0 H ILE A 17 3.254 6.838 4.591 1.00 0.00 H new ATOM 0 HA ILE A 17 5.722 8.252 3.736 1.00 0.00 H new ATOM 0 HB ILE A 17 6.542 5.867 2.949 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.557 4.999 5.111 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.225 4.866 3.396 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.537 5.304 5.139 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.613 7.056 4.833 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.389 6.399 5.946 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.110 2.731 4.286 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.242 3.431 3.103 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.579 3.566 4.845 1.00 0.00 H new ATOM 266 N ILE A 18 3.168 7.546 2.258 1.00 0.00 N ATOM 267 CA ILE A 18 2.451 7.513 0.929 1.00 0.00 C ATOM 268 C ILE A 18 2.662 8.817 0.142 1.00 0.00 C ATOM 269 O ILE A 18 3.271 9.756 0.614 1.00 0.00 O ATOM 270 CB ILE A 18 0.954 7.321 1.265 1.00 0.00 C ATOM 271 CG1 ILE A 18 0.799 6.313 2.400 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.193 6.780 0.051 1.00 0.00 C ATOM 273 CD1 ILE A 18 1.537 5.021 2.037 1.00 0.00 C ATOM 0 H ILE A 18 2.576 7.752 3.063 1.00 0.00 H new ATOM 0 HA ILE A 18 2.834 6.710 0.299 1.00 0.00 H new ATOM 0 HB ILE A 18 0.551 8.291 1.555 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.200 6.726 3.325 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.257 6.105 2.575 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.858 6.652 0.308 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.281 7.484 -0.777 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.614 5.819 -0.244 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.427 4.300 2.847 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.115 4.606 1.122 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.594 5.237 1.884 1.00 0.00 H new ATOM 285 N GLY A 19 2.163 8.859 -1.068 1.00 0.00 N ATOM 286 CA GLY A 19 2.318 10.069 -1.933 1.00 0.00 C ATOM 287 C GLY A 19 2.919 9.660 -3.284 1.00 0.00 C ATOM 288 O GLY A 19 2.228 9.173 -4.157 1.00 0.00 O ATOM 0 H GLY A 19 1.646 8.093 -1.500 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.350 10.548 -2.084 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.962 10.799 -1.443 1.00 0.00 H new ATOM 292 N PHE A 20 4.203 9.844 -3.461 1.00 0.00 N ATOM 293 CA PHE A 20 4.849 9.454 -4.754 1.00 0.00 C ATOM 294 C PHE A 20 5.387 8.031 -4.633 1.00 0.00 C ATOM 295 O PHE A 20 5.038 7.161 -5.408 1.00 0.00 O ATOM 296 CB PHE A 20 5.978 10.461 -4.947 1.00 0.00 C ATOM 297 CG PHE A 20 6.016 10.870 -6.392 1.00 0.00 C ATOM 298 CD1 PHE A 20 5.053 11.755 -6.889 1.00 0.00 C ATOM 299 CD2 PHE A 20 6.999 10.353 -7.235 1.00 0.00 C ATOM 300 CE1 PHE A 20 5.078 12.125 -8.240 1.00 0.00 C ATOM 301 CE2 PHE A 20 7.028 10.722 -8.586 1.00 0.00 C ATOM 302 CZ PHE A 20 6.066 11.608 -9.088 1.00 0.00 C ATOM 0 H PHE A 20 4.833 10.247 -2.767 1.00 0.00 H new ATOM 0 HA PHE A 20 4.163 9.466 -5.601 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.820 11.332 -4.312 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.931 10.021 -4.653 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.292 12.152 -6.233 1.00 0.00 H new ATOM 0 HD2 PHE A 20 7.738 9.668 -6.846 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.336 12.808 -8.627 1.00 0.00 H new ATOM 0 HE2 PHE A 20 7.790 10.324 -9.239 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.086 11.893 -10.130 1.00 0.00 H new ATOM 312 N TYR A 21 6.183 7.768 -3.623 1.00 0.00 N ATOM 313 CA TYR A 21 6.689 6.374 -3.409 1.00 0.00 C ATOM 314 C TYR A 21 5.470 5.429 -3.404 1.00 0.00 C ATOM 315 O TYR A 21 5.566 4.235 -3.599 1.00 0.00 O ATOM 316 CB TYR A 21 7.409 6.443 -2.035 1.00 0.00 C ATOM 317 CG TYR A 21 6.772 5.517 -1.015 1.00 0.00 C ATOM 318 CD1 TYR A 21 5.407 5.620 -0.717 1.00 0.00 C ATOM 319 CD2 TYR A 21 7.549 4.546 -0.377 1.00 0.00 C ATOM 320 CE1 TYR A 21 4.823 4.756 0.206 1.00 0.00 C ATOM 321 CE2 TYR A 21 6.962 3.676 0.547 1.00 0.00 C ATOM 322 CZ TYR A 21 5.596 3.781 0.836 1.00 0.00 C ATOM 323 OH TYR A 21 5.010 2.918 1.738 1.00 0.00 O ATOM 0 H TYR A 21 6.503 8.455 -2.940 1.00 0.00 H new ATOM 0 HA TYR A 21 7.371 6.002 -4.174 1.00 0.00 H new ATOM 0 HB2 TYR A 21 8.458 6.177 -2.161 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.382 7.467 -1.662 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.805 6.372 -1.205 1.00 0.00 H new ATOM 0 HD2 TYR A 21 8.603 4.468 -0.598 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.771 4.841 0.434 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.562 2.924 1.037 1.00 0.00 H new ATOM 0 HH TYR A 21 5.312 2.003 1.559 1.00 0.00 H new ATOM 333 N GLU A 22 4.323 5.997 -3.171 1.00 0.00 N ATOM 334 CA GLU A 22 3.054 5.232 -3.133 1.00 0.00 C ATOM 335 C GLU A 22 2.762 4.541 -4.459 1.00 0.00 C ATOM 336 O GLU A 22 2.548 3.353 -4.496 1.00 0.00 O ATOM 337 CB GLU A 22 2.025 6.315 -2.785 1.00 0.00 C ATOM 338 CG GLU A 22 0.763 6.217 -3.639 1.00 0.00 C ATOM 339 CD GLU A 22 -0.076 5.039 -3.188 1.00 0.00 C ATOM 340 OE1 GLU A 22 -0.223 4.872 -1.990 1.00 0.00 O ATOM 341 OE2 GLU A 22 -0.577 4.336 -4.047 1.00 0.00 O ATOM 0 H GLU A 22 4.212 6.996 -3.000 1.00 0.00 H new ATOM 0 HA GLU A 22 3.061 4.410 -2.417 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.755 6.231 -1.732 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.476 7.298 -2.921 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.186 7.138 -3.557 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.032 6.102 -4.689 1.00 0.00 H new ATOM 348 N ALA A 23 2.744 5.256 -5.543 1.00 0.00 N ATOM 349 CA ALA A 23 2.448 4.604 -6.849 1.00 0.00 C ATOM 350 C ALA A 23 3.190 3.262 -6.961 1.00 0.00 C ATOM 351 O ALA A 23 2.627 2.262 -7.357 1.00 0.00 O ATOM 352 CB ALA A 23 2.954 5.591 -7.892 1.00 0.00 C ATOM 0 H ALA A 23 2.920 6.260 -5.585 1.00 0.00 H new ATOM 0 HA ALA A 23 1.388 4.381 -6.973 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.776 5.190 -8.890 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.426 6.539 -7.782 1.00 0.00 H new ATOM 0 HB3 ALA A 23 4.023 5.752 -7.752 1.00 0.00 H new ATOM 358 N GLN A 24 4.443 3.239 -6.595 1.00 0.00 N ATOM 359 CA GLN A 24 5.232 1.965 -6.665 1.00 0.00 C ATOM 360 C GLN A 24 5.085 1.157 -5.378 1.00 0.00 C ATOM 361 O GLN A 24 5.551 0.044 -5.289 1.00 0.00 O ATOM 362 CB GLN A 24 6.679 2.406 -6.864 1.00 0.00 C ATOM 363 CG GLN A 24 7.111 3.311 -5.713 1.00 0.00 C ATOM 364 CD GLN A 24 8.373 2.751 -5.058 1.00 0.00 C ATOM 365 OE1 GLN A 24 9.458 3.255 -5.271 1.00 0.00 O ATOM 366 NE2 GLN A 24 8.276 1.718 -4.267 1.00 0.00 N ATOM 0 H GLN A 24 4.960 4.047 -6.249 1.00 0.00 H new ATOM 0 HA GLN A 24 4.886 1.318 -7.471 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.330 1.533 -6.916 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.780 2.935 -7.811 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.299 4.319 -6.082 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.311 3.385 -4.977 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.365 1.296 -4.089 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.111 1.333 -3.827 1.00 0.00 H new ATOM 375 N VAL A 25 4.441 1.705 -4.394 1.00 0.00 N ATOM 376 CA VAL A 25 4.239 0.969 -3.118 1.00 0.00 C ATOM 377 C VAL A 25 2.856 0.296 -3.143 1.00 0.00 C ATOM 378 O VAL A 25 2.713 -0.865 -2.816 1.00 0.00 O ATOM 379 CB VAL A 25 4.341 2.066 -2.058 1.00 0.00 C ATOM 380 CG1 VAL A 25 3.564 1.700 -0.788 1.00 0.00 C ATOM 381 CG2 VAL A 25 5.816 2.258 -1.711 1.00 0.00 C ATOM 0 H VAL A 25 4.040 2.643 -4.417 1.00 0.00 H new ATOM 0 HA VAL A 25 4.957 0.170 -2.931 1.00 0.00 H new ATOM 0 HB VAL A 25 3.908 2.983 -2.458 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.660 2.504 -0.058 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.512 1.557 -1.034 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.967 0.778 -0.368 1.00 0.00 H new ATOM 0 HG21 VAL A 25 5.914 3.037 -0.955 1.00 0.00 H new ATOM 0 HG22 VAL A 25 6.223 1.324 -1.324 1.00 0.00 H new ATOM 0 HG23 VAL A 25 6.365 2.550 -2.606 1.00 0.00 H new ATOM 391 N LEU A 26 1.841 1.023 -3.548 1.00 0.00 N ATOM 392 CA LEU A 26 0.468 0.438 -3.614 1.00 0.00 C ATOM 393 C LEU A 26 0.357 -0.463 -4.842 1.00 0.00 C ATOM 394 O LEU A 26 -0.065 -1.599 -4.739 1.00 0.00 O ATOM 395 CB LEU A 26 -0.476 1.635 -3.734 1.00 0.00 C ATOM 396 CG LEU A 26 -0.790 2.213 -2.344 1.00 0.00 C ATOM 397 CD1 LEU A 26 -1.727 1.277 -1.587 1.00 0.00 C ATOM 398 CD2 LEU A 26 0.504 2.397 -1.540 1.00 0.00 C ATOM 0 H LEU A 26 1.907 1.999 -3.836 1.00 0.00 H new ATOM 0 HA LEU A 26 0.230 -0.170 -2.741 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.022 2.403 -4.360 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.400 1.329 -4.225 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.273 3.182 -2.474 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.943 1.695 -0.604 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.656 1.163 -2.145 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.252 0.303 -1.470 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.267 2.807 -0.558 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.999 1.433 -1.421 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.167 3.082 -2.069 1.00 0.00 H new ATOM 410 N LYS A 27 0.766 0.001 -6.006 1.00 0.00 N ATOM 411 CA LYS A 27 0.700 -0.902 -7.195 1.00 0.00 C ATOM 412 C LYS A 27 1.578 -2.124 -6.900 1.00 0.00 C ATOM 413 O LYS A 27 1.439 -3.177 -7.490 1.00 0.00 O ATOM 414 CB LYS A 27 1.257 -0.090 -8.367 1.00 0.00 C ATOM 415 CG LYS A 27 0.320 1.088 -8.667 1.00 0.00 C ATOM 416 CD LYS A 27 -0.285 0.925 -10.063 1.00 0.00 C ATOM 417 CE LYS A 27 -1.303 -0.217 -10.046 1.00 0.00 C ATOM 418 NZ LYS A 27 -2.078 -0.060 -11.308 1.00 0.00 N ATOM 0 H LYS A 27 1.131 0.938 -6.177 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.308 -1.249 -7.423 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.255 0.278 -8.127 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.355 -0.724 -9.248 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.473 1.134 -7.920 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.870 2.027 -8.606 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.767 1.852 -10.373 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.500 0.716 -10.789 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.808 -1.187 -10.005 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.953 -0.154 -9.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.798 -0.808 -11.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.544 0.870 -11.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.434 -0.131 -12.122 1.00 0.00 H new ATOM 432 N LEU A 28 2.466 -1.966 -5.954 1.00 0.00 N ATOM 433 CA LEU A 28 3.371 -3.065 -5.530 1.00 0.00 C ATOM 434 C LEU A 28 2.623 -3.960 -4.520 1.00 0.00 C ATOM 435 O LEU A 28 2.494 -5.151 -4.719 1.00 0.00 O ATOM 436 CB LEU A 28 4.557 -2.300 -4.938 1.00 0.00 C ATOM 437 CG LEU A 28 5.250 -3.071 -3.825 1.00 0.00 C ATOM 438 CD1 LEU A 28 6.177 -4.125 -4.428 1.00 0.00 C ATOM 439 CD2 LEU A 28 6.081 -2.080 -3.019 1.00 0.00 C ATOM 0 H LEU A 28 2.602 -1.093 -5.445 1.00 0.00 H new ATOM 0 HA LEU A 28 3.701 -3.748 -6.313 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.276 -2.083 -5.728 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.210 -1.342 -4.551 1.00 0.00 H new ATOM 0 HG LEU A 28 4.513 -3.566 -3.193 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.672 -4.675 -3.628 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.595 -4.816 -5.037 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.927 -3.637 -5.050 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.591 -2.605 -2.211 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.819 -1.610 -3.669 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.428 -1.315 -2.599 1.00 0.00 H new ATOM 451 N PHE A 29 2.088 -3.392 -3.461 1.00 0.00 N ATOM 452 CA PHE A 29 1.308 -4.198 -2.481 1.00 0.00 C ATOM 453 C PHE A 29 0.151 -4.857 -3.197 1.00 0.00 C ATOM 454 O PHE A 29 -0.031 -6.050 -3.164 1.00 0.00 O ATOM 455 CB PHE A 29 0.741 -3.182 -1.489 1.00 0.00 C ATOM 456 CG PHE A 29 1.849 -2.463 -0.774 1.00 0.00 C ATOM 457 CD1 PHE A 29 3.166 -2.915 -0.876 1.00 0.00 C ATOM 458 CD2 PHE A 29 1.552 -1.335 -0.003 1.00 0.00 C ATOM 459 CE1 PHE A 29 4.180 -2.244 -0.212 1.00 0.00 C ATOM 460 CE2 PHE A 29 2.575 -0.663 0.665 1.00 0.00 C ATOM 461 CZ PHE A 29 3.888 -1.119 0.559 1.00 0.00 C ATOM 0 H PHE A 29 2.162 -2.399 -3.238 1.00 0.00 H new ATOM 0 HA PHE A 29 1.917 -4.964 -2.001 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.114 -2.462 -2.016 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.104 -3.690 -0.765 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.394 -3.787 -1.472 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.533 -0.985 0.075 1.00 0.00 H new ATOM 0 HE1 PHE A 29 5.199 -2.593 -0.292 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.351 0.208 1.263 1.00 0.00 H new ATOM 0 HZ PHE A 29 4.682 -0.600 1.075 1.00 0.00 H new ATOM 471 N TYR A 30 -0.646 -4.068 -3.843 1.00 0.00 N ATOM 472 CA TYR A 30 -1.813 -4.631 -4.558 1.00 0.00 C ATOM 473 C TYR A 30 -1.339 -5.717 -5.530 1.00 0.00 C ATOM 474 O TYR A 30 -2.087 -6.602 -5.898 1.00 0.00 O ATOM 475 CB TYR A 30 -2.448 -3.443 -5.277 1.00 0.00 C ATOM 476 CG TYR A 30 -3.937 -3.530 -5.103 1.00 0.00 C ATOM 477 CD1 TYR A 30 -4.531 -2.959 -3.973 1.00 0.00 C ATOM 478 CD2 TYR A 30 -4.716 -4.194 -6.049 1.00 0.00 C ATOM 479 CE1 TYR A 30 -5.913 -3.048 -3.791 1.00 0.00 C ATOM 480 CE2 TYR A 30 -6.100 -4.288 -5.868 1.00 0.00 C ATOM 481 CZ TYR A 30 -6.700 -3.714 -4.739 1.00 0.00 C ATOM 482 OH TYR A 30 -8.065 -3.808 -4.561 1.00 0.00 O ATOM 0 H TYR A 30 -0.541 -3.056 -3.908 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.537 -5.109 -3.898 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.072 -2.506 -4.868 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.188 -3.456 -6.335 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.921 -2.449 -3.241 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -4.252 -4.635 -6.919 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -6.374 -2.604 -2.921 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -6.706 -4.803 -6.598 1.00 0.00 H new ATOM 0 HH TYR A 30 -8.274 -3.765 -3.604 1.00 0.00 H new ATOM 492 N ALA A 31 -0.085 -5.684 -5.903 1.00 0.00 N ATOM 493 CA ALA A 31 0.455 -6.743 -6.796 1.00 0.00 C ATOM 494 C ALA A 31 0.954 -7.891 -5.918 1.00 0.00 C ATOM 495 O ALA A 31 0.884 -9.049 -6.280 1.00 0.00 O ATOM 496 CB ALA A 31 1.615 -6.090 -7.548 1.00 0.00 C ATOM 0 H ALA A 31 0.586 -4.967 -5.625 1.00 0.00 H new ATOM 0 HA ALA A 31 -0.282 -7.140 -7.494 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.062 -6.815 -8.227 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.245 -5.238 -8.119 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.366 -5.750 -6.835 1.00 0.00 H new ATOM 502 N GLU A 32 1.439 -7.565 -4.744 1.00 0.00 N ATOM 503 CA GLU A 32 1.929 -8.614 -3.807 1.00 0.00 C ATOM 504 C GLU A 32 0.776 -9.082 -2.917 1.00 0.00 C ATOM 505 O GLU A 32 0.394 -10.233 -2.942 1.00 0.00 O ATOM 506 CB GLU A 32 3.014 -7.937 -2.971 1.00 0.00 C ATOM 507 CG GLU A 32 3.856 -9.006 -2.270 1.00 0.00 C ATOM 508 CD GLU A 32 5.106 -9.298 -3.101 1.00 0.00 C ATOM 509 OE1 GLU A 32 5.656 -8.359 -3.654 1.00 0.00 O ATOM 510 OE2 GLU A 32 5.492 -10.453 -3.171 1.00 0.00 O ATOM 0 H GLU A 32 1.515 -6.609 -4.396 1.00 0.00 H new ATOM 0 HA GLU A 32 2.317 -9.490 -4.327 1.00 0.00 H new ATOM 0 HB2 GLU A 32 3.647 -7.319 -3.608 1.00 0.00 H new ATOM 0 HB3 GLU A 32 2.560 -7.274 -2.234 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.140 -8.665 -1.274 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.272 -9.917 -2.140 1.00 0.00 H new ATOM 517 N TYR A 33 0.206 -8.192 -2.143 1.00 0.00 N ATOM 518 CA TYR A 33 -0.940 -8.594 -1.263 1.00 0.00 C ATOM 519 C TYR A 33 -2.262 -8.402 -2.022 1.00 0.00 C ATOM 520 O TYR A 33 -2.665 -7.285 -2.271 1.00 0.00 O ATOM 521 CB TYR A 33 -0.914 -7.661 -0.037 1.00 0.00 C ATOM 522 CG TYR A 33 0.478 -7.124 0.238 1.00 0.00 C ATOM 523 CD1 TYR A 33 1.587 -7.980 0.255 1.00 0.00 C ATOM 524 CD2 TYR A 33 0.649 -5.759 0.492 1.00 0.00 C ATOM 525 CE1 TYR A 33 2.862 -7.465 0.523 1.00 0.00 C ATOM 526 CE2 TYR A 33 1.921 -5.245 0.756 1.00 0.00 C ATOM 527 CZ TYR A 33 3.028 -6.097 0.774 1.00 0.00 C ATOM 528 OH TYR A 33 4.281 -5.590 1.048 1.00 0.00 O ATOM 0 H TYR A 33 0.480 -7.212 -2.081 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.857 -9.639 -0.965 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.598 -6.828 -0.200 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.273 -8.202 0.838 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.459 -9.035 0.062 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.206 -5.099 0.484 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.718 -8.124 0.536 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.048 -4.190 0.946 1.00 0.00 H new ATOM 0 HH TYR A 33 4.375 -4.707 0.633 1.00 0.00 H new ATOM 538 N PRO A 34 -2.904 -9.492 -2.372 1.00 0.00 N ATOM 539 CA PRO A 34 -4.188 -9.399 -3.109 1.00 0.00 C ATOM 540 C PRO A 34 -5.338 -9.069 -2.153 1.00 0.00 C ATOM 541 O PRO A 34 -5.206 -9.180 -0.950 1.00 0.00 O ATOM 542 CB PRO A 34 -4.365 -10.796 -3.693 1.00 0.00 C ATOM 543 CG PRO A 34 -3.586 -11.707 -2.794 1.00 0.00 C ATOM 544 CD PRO A 34 -2.509 -10.885 -2.126 1.00 0.00 C ATOM 0 HA PRO A 34 -4.187 -8.615 -3.866 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.417 -11.079 -3.722 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.994 -10.843 -4.717 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -4.240 -12.159 -2.048 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.144 -12.523 -3.366 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.451 -11.099 -1.059 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.527 -11.100 -2.548 1.00 0.00 H new ATOM 552 N SER A 35 -6.466 -8.672 -2.686 1.00 0.00 N ATOM 553 CA SER A 35 -7.641 -8.335 -1.825 1.00 0.00 C ATOM 554 C SER A 35 -7.289 -7.207 -0.856 1.00 0.00 C ATOM 555 O SER A 35 -6.469 -7.367 0.026 1.00 0.00 O ATOM 556 CB SER A 35 -7.969 -9.619 -1.059 1.00 0.00 C ATOM 557 OG SER A 35 -9.260 -9.501 -0.476 1.00 0.00 O ATOM 0 H SER A 35 -6.624 -8.566 -3.688 1.00 0.00 H new ATOM 0 HA SER A 35 -8.489 -7.990 -2.416 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.938 -10.476 -1.732 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.222 -9.795 -0.285 1.00 0.00 H new ATOM 0 HG SER A 35 -9.474 -10.322 0.014 1.00 0.00 H new ATOM 563 N THR A 36 -7.907 -6.064 -1.012 1.00 0.00 N ATOM 564 CA THR A 36 -7.608 -4.922 -0.098 1.00 0.00 C ATOM 565 C THR A 36 -7.717 -5.367 1.364 1.00 0.00 C ATOM 566 O THR A 36 -7.010 -4.884 2.225 1.00 0.00 O ATOM 567 CB THR A 36 -8.662 -3.866 -0.412 1.00 0.00 C ATOM 568 OG1 THR A 36 -8.805 -3.739 -1.819 1.00 0.00 O ATOM 569 CG2 THR A 36 -8.226 -2.534 0.184 1.00 0.00 C ATOM 0 H THR A 36 -8.604 -5.873 -1.732 1.00 0.00 H new ATOM 0 HA THR A 36 -6.597 -4.541 -0.241 1.00 0.00 H new ATOM 0 HB THR A 36 -9.619 -4.162 0.018 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.484 -3.061 -2.019 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.975 -1.774 -0.037 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.120 -2.636 1.264 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.270 -2.238 -0.248 1.00 0.00 H new ATOM 577 N ARG A 37 -8.592 -6.293 1.643 1.00 0.00 N ATOM 578 CA ARG A 37 -8.737 -6.782 3.043 1.00 0.00 C ATOM 579 C ARG A 37 -7.431 -7.464 3.472 1.00 0.00 C ATOM 580 O ARG A 37 -6.850 -7.126 4.484 1.00 0.00 O ATOM 581 CB ARG A 37 -9.908 -7.763 2.990 1.00 0.00 C ATOM 582 CG ARG A 37 -9.901 -8.669 4.227 1.00 0.00 C ATOM 583 CD ARG A 37 -11.339 -8.914 4.692 1.00 0.00 C ATOM 584 NE ARG A 37 -11.299 -8.737 6.171 1.00 0.00 N ATOM 585 CZ ARG A 37 -11.574 -9.743 6.956 1.00 0.00 C ATOM 586 NH1 ARG A 37 -12.709 -10.375 6.835 1.00 0.00 N ATOM 587 NH2 ARG A 37 -10.714 -10.115 7.865 1.00 0.00 N ATOM 0 H ARG A 37 -9.212 -6.732 0.963 1.00 0.00 H new ATOM 0 HA ARG A 37 -8.927 -5.991 3.768 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.848 -7.214 2.938 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -9.842 -8.369 2.087 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -9.417 -9.617 3.993 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -9.323 -8.205 5.027 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.030 -8.210 4.228 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -11.676 -9.915 4.423 1.00 0.00 H new ATOM 0 HE ARG A 37 -11.057 -7.830 6.570 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -13.382 -10.083 6.127 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -12.923 -11.161 7.449 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -9.828 -9.620 7.962 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -10.928 -10.901 8.479 1.00 0.00 H new ATOM 601 N LYS A 38 -6.949 -8.397 2.691 1.00 0.00 N ATOM 602 CA LYS A 38 -5.659 -9.066 3.040 1.00 0.00 C ATOM 603 C LYS A 38 -4.511 -8.085 2.768 1.00 0.00 C ATOM 604 O LYS A 38 -3.429 -8.200 3.309 1.00 0.00 O ATOM 605 CB LYS A 38 -5.568 -10.287 2.118 1.00 0.00 C ATOM 606 CG LYS A 38 -5.316 -11.548 2.955 1.00 0.00 C ATOM 607 CD LYS A 38 -3.984 -12.180 2.544 1.00 0.00 C ATOM 608 CE LYS A 38 -3.967 -13.653 2.964 1.00 0.00 C ATOM 609 NZ LYS A 38 -3.996 -14.417 1.686 1.00 0.00 N ATOM 0 H LYS A 38 -7.390 -8.723 1.831 1.00 0.00 H new ATOM 0 HA LYS A 38 -5.602 -9.366 4.086 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.491 -10.395 1.549 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -4.763 -10.151 1.396 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -5.298 -11.295 4.015 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -6.128 -12.261 2.811 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -3.847 -12.097 1.466 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.156 -11.647 3.013 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -3.075 -13.888 3.544 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -4.827 -13.896 3.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.986 -15.437 1.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -4.860 -14.178 1.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.162 -14.171 1.115 1.00 0.00 H new ATOM 623 N LEU A 39 -4.768 -7.100 1.948 1.00 0.00 N ATOM 624 CA LEU A 39 -3.740 -6.066 1.632 1.00 0.00 C ATOM 625 C LEU A 39 -3.502 -5.221 2.883 1.00 0.00 C ATOM 626 O LEU A 39 -2.383 -5.000 3.313 1.00 0.00 O ATOM 627 CB LEU A 39 -4.414 -5.217 0.539 1.00 0.00 C ATOM 628 CG LEU A 39 -3.465 -4.179 -0.101 1.00 0.00 C ATOM 629 CD1 LEU A 39 -2.275 -3.855 0.805 1.00 0.00 C ATOM 630 CD2 LEU A 39 -2.962 -4.719 -1.439 1.00 0.00 C ATOM 0 H LEU A 39 -5.662 -6.967 1.476 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.780 -6.473 1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.797 -5.877 -0.239 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.272 -4.699 0.968 1.00 0.00 H new ATOM 0 HG LEU A 39 -4.024 -3.255 -0.249 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.634 -3.121 0.316 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -2.637 -3.448 1.749 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.705 -4.764 0.996 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -2.292 -3.991 -1.896 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.426 -5.654 -1.276 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.809 -4.898 -2.101 1.00 0.00 H new ATOM 642 N ALA A 40 -4.566 -4.745 3.454 1.00 0.00 N ATOM 643 CA ALA A 40 -4.463 -3.898 4.671 1.00 0.00 C ATOM 644 C ALA A 40 -3.959 -4.714 5.865 1.00 0.00 C ATOM 645 O ALA A 40 -3.467 -4.169 6.835 1.00 0.00 O ATOM 646 CB ALA A 40 -5.891 -3.414 4.910 1.00 0.00 C ATOM 0 H ALA A 40 -5.518 -4.908 3.126 1.00 0.00 H new ATOM 0 HA ALA A 40 -3.757 -3.077 4.548 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.916 -2.777 5.794 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.233 -2.847 4.044 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.545 -4.272 5.063 1.00 0.00 H new ATOM 652 N GLN A 41 -4.081 -6.012 5.804 1.00 0.00 N ATOM 653 CA GLN A 41 -3.611 -6.862 6.935 1.00 0.00 C ATOM 654 C GLN A 41 -2.087 -6.789 7.053 1.00 0.00 C ATOM 655 O GLN A 41 -1.533 -6.838 8.134 1.00 0.00 O ATOM 656 CB GLN A 41 -4.051 -8.279 6.568 1.00 0.00 C ATOM 657 CG GLN A 41 -4.119 -9.140 7.830 1.00 0.00 C ATOM 658 CD GLN A 41 -2.708 -9.364 8.376 1.00 0.00 C ATOM 659 OE1 GLN A 41 -1.760 -9.455 7.622 1.00 0.00 O ATOM 660 NE2 GLN A 41 -2.528 -9.456 9.665 1.00 0.00 N ATOM 0 H GLN A 41 -4.486 -6.521 5.019 1.00 0.00 H new ATOM 0 HA GLN A 41 -4.019 -6.541 7.893 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -5.026 -8.253 6.081 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.350 -8.715 5.856 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.738 -8.651 8.583 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.589 -10.097 7.604 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -3.324 -9.380 10.298 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -1.591 -9.604 10.040 1.00 0.00 H new ATOM 669 N ARG A 42 -1.407 -6.683 5.945 1.00 0.00 N ATOM 670 CA ARG A 42 0.083 -6.617 5.983 1.00 0.00 C ATOM 671 C ARG A 42 0.558 -5.177 6.206 1.00 0.00 C ATOM 672 O ARG A 42 1.502 -4.933 6.933 1.00 0.00 O ATOM 673 CB ARG A 42 0.534 -7.122 4.608 1.00 0.00 C ATOM 674 CG ARG A 42 1.590 -8.220 4.779 1.00 0.00 C ATOM 675 CD ARG A 42 1.066 -9.532 4.190 1.00 0.00 C ATOM 676 NE ARG A 42 0.358 -10.201 5.317 1.00 0.00 N ATOM 677 CZ ARG A 42 0.275 -11.502 5.352 1.00 0.00 C ATOM 678 NH1 ARG A 42 -0.708 -12.108 4.744 1.00 0.00 N ATOM 679 NH2 ARG A 42 1.175 -12.197 5.993 1.00 0.00 N ATOM 0 H ARG A 42 -1.819 -6.639 5.013 1.00 0.00 H new ATOM 0 HA ARG A 42 0.497 -7.211 6.798 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.321 -7.510 4.055 1.00 0.00 H new ATOM 0 HB3 ARG A 42 0.944 -6.298 4.024 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.515 -7.930 4.281 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.825 -8.352 5.835 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.392 -9.348 3.353 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.881 -10.150 3.813 1.00 0.00 H new ATOM 0 HE ARG A 42 -0.061 -9.642 6.060 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.410 -11.564 4.242 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.774 -13.126 4.770 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.944 -11.723 6.467 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.110 -13.215 6.020 1.00 0.00 H new ATOM 693 N LEU A 43 -0.080 -4.223 5.581 1.00 0.00 N ATOM 694 CA LEU A 43 0.345 -2.799 5.749 1.00 0.00 C ATOM 695 C LEU A 43 -0.277 -2.169 7.001 1.00 0.00 C ATOM 696 O LEU A 43 -0.277 -0.964 7.158 1.00 0.00 O ATOM 697 CB LEU A 43 -0.144 -2.103 4.477 1.00 0.00 C ATOM 698 CG LEU A 43 0.953 -2.113 3.396 1.00 0.00 C ATOM 699 CD1 LEU A 43 1.766 -0.829 3.487 1.00 0.00 C ATOM 700 CD2 LEU A 43 1.903 -3.305 3.576 1.00 0.00 C ATOM 0 H LEU A 43 -0.877 -4.367 4.961 1.00 0.00 H new ATOM 0 HA LEU A 43 1.423 -2.707 5.885 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.036 -2.605 4.102 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.428 -1.076 4.705 1.00 0.00 H new ATOM 0 HG LEU A 43 0.466 -2.194 2.424 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.543 -0.835 2.722 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.111 0.028 3.332 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.227 -0.760 4.472 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.666 -3.283 2.797 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.381 -3.245 4.554 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.338 -4.234 3.505 1.00 0.00 H new ATOM 712 N GLY A 44 -0.790 -2.974 7.897 1.00 0.00 N ATOM 713 CA GLY A 44 -1.400 -2.430 9.152 1.00 0.00 C ATOM 714 C GLY A 44 -2.287 -1.227 8.828 1.00 0.00 C ATOM 715 O GLY A 44 -1.872 -0.090 8.943 1.00 0.00 O ATOM 0 H GLY A 44 -0.813 -3.990 7.814 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.989 -3.204 9.644 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.615 -2.136 9.849 1.00 0.00 H new ATOM 719 N VAL A 45 -3.500 -1.467 8.415 1.00 0.00 N ATOM 720 CA VAL A 45 -4.406 -0.334 8.068 1.00 0.00 C ATOM 721 C VAL A 45 -5.870 -0.769 8.195 1.00 0.00 C ATOM 722 O VAL A 45 -6.164 -1.924 8.430 1.00 0.00 O ATOM 723 CB VAL A 45 -4.060 0.030 6.616 1.00 0.00 C ATOM 724 CG1 VAL A 45 -3.053 1.181 6.609 1.00 0.00 C ATOM 725 CG2 VAL A 45 -3.445 -1.177 5.901 1.00 0.00 C ATOM 0 H VAL A 45 -3.904 -2.397 8.302 1.00 0.00 H new ATOM 0 HA VAL A 45 -4.276 0.519 8.734 1.00 0.00 H new ATOM 0 HB VAL A 45 -4.972 0.327 6.098 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -2.805 1.442 5.580 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -3.487 2.047 7.108 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.148 0.876 7.134 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -3.204 -0.907 4.873 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -2.536 -1.482 6.419 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.157 -2.002 5.902 1.00 0.00 H new ATOM 735 N SER A 46 -6.791 0.150 8.051 1.00 0.00 N ATOM 736 CA SER A 46 -8.236 -0.209 8.179 1.00 0.00 C ATOM 737 C SER A 46 -8.813 -0.659 6.834 1.00 0.00 C ATOM 738 O SER A 46 -9.940 -0.350 6.506 1.00 0.00 O ATOM 739 CB SER A 46 -8.921 1.074 8.646 1.00 0.00 C ATOM 740 OG SER A 46 -10.126 0.743 9.323 1.00 0.00 O ATOM 0 H SER A 46 -6.605 1.133 7.850 1.00 0.00 H new ATOM 0 HA SER A 46 -8.385 -1.037 8.872 1.00 0.00 H new ATOM 0 HB2 SER A 46 -8.260 1.633 9.308 1.00 0.00 H new ATOM 0 HB3 SER A 46 -9.135 1.717 7.792 1.00 0.00 H new ATOM 0 HG SER A 46 -10.567 1.564 9.625 1.00 0.00 H new ATOM 746 N HIS A 47 -8.049 -1.387 6.058 1.00 0.00 N ATOM 747 CA HIS A 47 -8.533 -1.872 4.732 1.00 0.00 C ATOM 748 C HIS A 47 -9.232 -0.758 3.944 1.00 0.00 C ATOM 749 O HIS A 47 -8.620 -0.101 3.130 1.00 0.00 O ATOM 750 CB HIS A 47 -9.508 -3.012 5.045 1.00 0.00 C ATOM 751 CG HIS A 47 -10.268 -3.353 3.794 1.00 0.00 C ATOM 752 ND1 HIS A 47 -11.370 -4.181 3.788 1.00 0.00 N ATOM 753 CD2 HIS A 47 -10.095 -2.953 2.495 1.00 0.00 C ATOM 754 CE1 HIS A 47 -11.810 -4.246 2.520 1.00 0.00 C ATOM 755 NE2 HIS A 47 -11.068 -3.518 1.693 1.00 0.00 N ATOM 0 H HIS A 47 -7.097 -1.669 6.292 1.00 0.00 H new ATOM 0 HA HIS A 47 -7.704 -2.204 4.107 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -8.965 -3.885 5.407 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -10.196 -2.714 5.836 1.00 0.00 H new ATOM 0 HD1 HIS A 47 -11.775 -4.655 4.595 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -9.313 -2.293 2.149 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -12.668 -4.824 2.209 1.00 0.00 H new ATOM 763 N THR A 48 -10.511 -0.564 4.151 1.00 0.00 N ATOM 764 CA THR A 48 -11.237 0.489 3.383 1.00 0.00 C ATOM 765 C THR A 48 -10.385 1.751 3.302 1.00 0.00 C ATOM 766 O THR A 48 -10.252 2.359 2.259 1.00 0.00 O ATOM 767 CB THR A 48 -12.513 0.767 4.167 1.00 0.00 C ATOM 768 OG1 THR A 48 -12.835 -0.350 4.985 1.00 0.00 O ATOM 769 CG2 THR A 48 -13.654 1.037 3.189 1.00 0.00 C ATOM 0 H THR A 48 -11.080 -1.088 4.816 1.00 0.00 H new ATOM 0 HA THR A 48 -11.454 0.171 2.363 1.00 0.00 H new ATOM 0 HB THR A 48 -12.363 1.638 4.805 1.00 0.00 H new ATOM 0 HG1 THR A 48 -13.656 -0.162 5.487 1.00 0.00 H new ATOM 0 HG21 THR A 48 -14.570 1.237 3.745 1.00 0.00 H new ATOM 0 HG22 THR A 48 -13.408 1.902 2.573 1.00 0.00 H new ATOM 0 HG23 THR A 48 -13.800 0.166 2.550 1.00 0.00 H new ATOM 777 N ALA A 49 -9.780 2.130 4.398 1.00 0.00 N ATOM 778 CA ALA A 49 -8.907 3.334 4.378 1.00 0.00 C ATOM 779 C ALA A 49 -7.838 3.135 3.307 1.00 0.00 C ATOM 780 O ALA A 49 -7.519 4.030 2.550 1.00 0.00 O ATOM 781 CB ALA A 49 -8.273 3.400 5.770 1.00 0.00 C ATOM 0 H ALA A 49 -9.854 1.659 5.300 1.00 0.00 H new ATOM 0 HA ALA A 49 -9.448 4.253 4.152 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.614 4.266 5.829 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -9.056 3.488 6.523 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.697 2.493 5.951 1.00 0.00 H new ATOM 787 N ILE A 50 -7.302 1.946 3.233 1.00 0.00 N ATOM 788 CA ILE A 50 -6.268 1.643 2.206 1.00 0.00 C ATOM 789 C ILE A 50 -6.900 1.673 0.808 1.00 0.00 C ATOM 790 O ILE A 50 -6.382 2.291 -0.101 1.00 0.00 O ATOM 791 CB ILE A 50 -5.735 0.238 2.575 1.00 0.00 C ATOM 792 CG1 ILE A 50 -4.200 0.264 2.524 1.00 0.00 C ATOM 793 CG2 ILE A 50 -6.281 -0.840 1.617 1.00 0.00 C ATOM 794 CD1 ILE A 50 -3.643 -1.128 2.201 1.00 0.00 C ATOM 0 H ILE A 50 -7.540 1.166 3.846 1.00 0.00 H new ATOM 0 HA ILE A 50 -5.457 2.372 2.188 1.00 0.00 H new ATOM 0 HB ILE A 50 -6.073 -0.016 3.580 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -3.869 0.977 1.770 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.805 0.606 3.481 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -5.887 -1.815 1.904 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -7.369 -0.858 1.672 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -5.973 -0.610 0.597 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -2.554 -1.086 2.170 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.957 -1.833 2.971 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -4.021 -1.456 1.233 1.00 0.00 H new ATOM 806 N ALA A 51 -8.018 1.012 0.630 1.00 0.00 N ATOM 807 CA ALA A 51 -8.675 0.999 -0.710 1.00 0.00 C ATOM 808 C ALA A 51 -8.952 2.429 -1.169 1.00 0.00 C ATOM 809 O ALA A 51 -8.615 2.804 -2.275 1.00 0.00 O ATOM 810 CB ALA A 51 -9.987 0.235 -0.513 1.00 0.00 C ATOM 0 H ALA A 51 -8.502 0.482 1.355 1.00 0.00 H new ATOM 0 HA ALA A 51 -8.049 0.532 -1.470 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -10.525 0.186 -1.460 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -9.771 -0.775 -0.165 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -10.600 0.750 0.226 1.00 0.00 H new ATOM 816 N ASN A 52 -9.554 3.234 -0.326 1.00 0.00 N ATOM 817 CA ASN A 52 -9.833 4.647 -0.720 1.00 0.00 C ATOM 818 C ASN A 52 -8.565 5.263 -1.311 1.00 0.00 C ATOM 819 O ASN A 52 -8.617 6.098 -2.193 1.00 0.00 O ATOM 820 CB ASN A 52 -10.228 5.353 0.577 1.00 0.00 C ATOM 821 CG ASN A 52 -11.395 6.301 0.306 1.00 0.00 C ATOM 822 OD1 ASN A 52 -11.201 7.411 -0.147 1.00 0.00 O ATOM 823 ND2 ASN A 52 -12.608 5.903 0.568 1.00 0.00 N ATOM 0 H ASN A 52 -9.862 2.974 0.611 1.00 0.00 H new ATOM 0 HA ASN A 52 -10.618 4.731 -1.472 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -10.510 4.619 1.332 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -9.379 5.909 0.974 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -13.398 6.524 0.393 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -12.768 4.970 0.948 1.00 0.00 H new ATOM 830 N LYS A 53 -7.425 4.826 -0.850 1.00 0.00 N ATOM 831 CA LYS A 53 -6.146 5.348 -1.402 1.00 0.00 C ATOM 832 C LYS A 53 -5.858 4.629 -2.720 1.00 0.00 C ATOM 833 O LYS A 53 -5.548 5.243 -3.721 1.00 0.00 O ATOM 834 CB LYS A 53 -5.074 5.011 -0.359 1.00 0.00 C ATOM 835 CG LYS A 53 -5.506 5.511 1.024 1.00 0.00 C ATOM 836 CD LYS A 53 -4.441 6.457 1.590 1.00 0.00 C ATOM 837 CE LYS A 53 -4.223 6.154 3.074 1.00 0.00 C ATOM 838 NZ LYS A 53 -3.091 5.186 3.107 1.00 0.00 N ATOM 0 H LYS A 53 -7.326 4.128 -0.113 1.00 0.00 H new ATOM 0 HA LYS A 53 -6.175 6.420 -1.597 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -4.911 3.934 -0.330 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -4.126 5.470 -0.640 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -6.463 6.028 0.951 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -5.650 4.666 1.698 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -3.506 6.338 1.043 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -4.755 7.493 1.462 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -3.984 7.060 3.631 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -5.119 5.729 3.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -3.285 4.449 3.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -2.982 4.747 2.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -2.214 5.685 3.359 1.00 0.00 H new ATOM 852 N LEU A 54 -5.981 3.323 -2.727 1.00 0.00 N ATOM 853 CA LEU A 54 -5.732 2.548 -3.982 1.00 0.00 C ATOM 854 C LEU A 54 -6.567 3.136 -5.125 1.00 0.00 C ATOM 855 O LEU A 54 -6.055 3.452 -6.181 1.00 0.00 O ATOM 856 CB LEU A 54 -6.193 1.114 -3.678 1.00 0.00 C ATOM 857 CG LEU A 54 -5.063 0.281 -3.041 1.00 0.00 C ATOM 858 CD1 LEU A 54 -3.765 0.418 -3.839 1.00 0.00 C ATOM 859 CD2 LEU A 54 -4.825 0.744 -1.605 1.00 0.00 C ATOM 0 H LEU A 54 -6.243 2.761 -1.917 1.00 0.00 H new ATOM 0 HA LEU A 54 -4.685 2.581 -4.283 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -7.050 1.141 -3.005 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -6.525 0.635 -4.599 1.00 0.00 H new ATOM 0 HG LEU A 54 -5.367 -0.766 -3.047 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -2.984 -0.179 -3.369 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -3.926 0.067 -4.858 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -3.459 1.464 -3.859 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -4.025 0.152 -1.160 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.541 1.796 -1.604 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -5.739 0.615 -1.025 1.00 0.00 H new ATOM 871 N LYS A 55 -7.848 3.288 -4.912 1.00 0.00 N ATOM 872 CA LYS A 55 -8.722 3.864 -5.974 1.00 0.00 C ATOM 873 C LYS A 55 -8.253 5.276 -6.322 1.00 0.00 C ATOM 874 O LYS A 55 -8.140 5.635 -7.478 1.00 0.00 O ATOM 875 CB LYS A 55 -10.127 3.898 -5.368 1.00 0.00 C ATOM 876 CG LYS A 55 -11.167 3.916 -6.489 1.00 0.00 C ATOM 877 CD LYS A 55 -11.472 5.363 -6.881 1.00 0.00 C ATOM 878 CE LYS A 55 -12.335 5.375 -8.144 1.00 0.00 C ATOM 879 NZ LYS A 55 -13.067 6.672 -8.098 1.00 0.00 N ATOM 0 H LYS A 55 -8.326 3.037 -4.047 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.696 3.279 -6.893 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -10.280 3.028 -4.730 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -10.241 4.780 -4.738 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.795 3.365 -7.353 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -12.079 3.417 -6.161 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.991 5.870 -6.068 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -10.544 5.908 -7.056 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -11.722 5.299 -9.042 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -13.026 4.532 -8.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -13.681 6.754 -8.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -13.648 6.713 -7.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -12.384 7.456 -8.093 1.00 0.00 H new ATOM 893 N GLN A 56 -7.972 6.078 -5.329 1.00 0.00 N ATOM 894 CA GLN A 56 -7.500 7.470 -5.601 1.00 0.00 C ATOM 895 C GLN A 56 -6.322 7.446 -6.583 1.00 0.00 C ATOM 896 O GLN A 56 -6.287 8.191 -7.542 1.00 0.00 O ATOM 897 CB GLN A 56 -7.056 8.018 -4.240 1.00 0.00 C ATOM 898 CG GLN A 56 -7.933 9.213 -3.850 1.00 0.00 C ATOM 899 CD GLN A 56 -7.096 10.494 -3.873 1.00 0.00 C ATOM 900 OE1 GLN A 56 -6.328 10.748 -2.967 1.00 0.00 O ATOM 901 NE2 GLN A 56 -7.211 11.317 -4.880 1.00 0.00 N ATOM 0 H GLN A 56 -8.048 5.831 -4.342 1.00 0.00 H new ATOM 0 HA GLN A 56 -8.277 8.088 -6.051 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -7.130 7.238 -3.482 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -6.010 8.322 -4.284 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -8.772 9.302 -4.541 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -8.354 9.059 -2.856 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -7.856 11.104 -5.641 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -6.656 12.172 -4.905 1.00 0.00 H new ATOM 910 N TYR A 57 -5.361 6.589 -6.353 1.00 0.00 N ATOM 911 CA TYR A 57 -4.189 6.511 -7.277 1.00 0.00 C ATOM 912 C TYR A 57 -4.602 5.842 -8.594 1.00 0.00 C ATOM 913 O TYR A 57 -4.031 6.098 -9.636 1.00 0.00 O ATOM 914 CB TYR A 57 -3.151 5.657 -6.542 1.00 0.00 C ATOM 915 CG TYR A 57 -2.761 6.329 -5.247 1.00 0.00 C ATOM 916 CD1 TYR A 57 -2.203 7.610 -5.268 1.00 0.00 C ATOM 917 CD2 TYR A 57 -2.950 5.667 -4.027 1.00 0.00 C ATOM 918 CE1 TYR A 57 -1.834 8.235 -4.070 1.00 0.00 C ATOM 919 CE2 TYR A 57 -2.585 6.292 -2.827 1.00 0.00 C ATOM 920 CZ TYR A 57 -2.027 7.575 -2.849 1.00 0.00 C ATOM 921 OH TYR A 57 -1.670 8.193 -1.668 1.00 0.00 O ATOM 0 H TYR A 57 -5.337 5.940 -5.566 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.796 7.496 -7.528 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -3.559 4.666 -6.340 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.271 5.518 -7.170 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -2.056 8.119 -6.209 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -3.377 4.675 -4.011 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.401 9.224 -4.087 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -2.734 5.784 -1.886 1.00 0.00 H new ATOM 0 HH TYR A 57 -2.255 7.882 -0.946 1.00 0.00 H new ATOM 931 N GLY A 58 -5.592 4.989 -8.551 1.00 0.00 N ATOM 932 CA GLY A 58 -6.046 4.302 -9.797 1.00 0.00 C ATOM 933 C GLY A 58 -5.819 2.794 -9.664 1.00 0.00 C ATOM 934 O GLY A 58 -5.528 2.112 -10.627 1.00 0.00 O ATOM 0 H GLY A 58 -6.106 4.738 -7.707 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -7.102 4.507 -9.973 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -5.499 4.688 -10.657 1.00 0.00 H new ATOM 938 N ILE A 59 -5.940 2.271 -8.472 1.00 0.00 N ATOM 939 CA ILE A 59 -5.722 0.806 -8.264 1.00 0.00 C ATOM 940 C ILE A 59 -7.027 0.130 -7.822 1.00 0.00 C ATOM 941 O ILE A 59 -8.049 0.268 -8.464 1.00 0.00 O ATOM 942 CB ILE A 59 -4.646 0.717 -7.180 1.00 0.00 C ATOM 943 CG1 ILE A 59 -3.533 1.728 -7.472 1.00 0.00 C ATOM 944 CG2 ILE A 59 -4.048 -0.697 -7.167 1.00 0.00 C ATOM 945 CD1 ILE A 59 -2.490 1.667 -6.361 1.00 0.00 C ATOM 0 H ILE A 59 -6.181 2.795 -7.631 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.411 0.295 -9.175 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.095 0.937 -6.212 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.070 1.508 -8.434 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.949 2.733 -7.541 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -3.281 -0.761 -6.395 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -4.834 -1.423 -6.959 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.603 -0.913 -8.138 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.697 2.386 -6.567 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.960 1.908 -5.407 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -2.067 0.664 -6.314 1.00 0.00 H new ATOM 957 N GLY A 60 -6.994 -0.606 -6.743 1.00 0.00 N ATOM 958 CA GLY A 60 -8.214 -1.310 -6.246 1.00 0.00 C ATOM 959 C GLY A 60 -9.400 -0.348 -6.184 1.00 0.00 C ATOM 960 O GLY A 60 -9.664 0.270 -5.170 1.00 0.00 O ATOM 0 H GLY A 60 -6.159 -0.752 -6.175 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -8.451 -2.147 -6.903 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -8.023 -1.726 -5.257 1.00 0.00 H new ATOM 964 N LYS A 61 -10.114 -0.223 -7.264 1.00 0.00 N ATOM 965 CA LYS A 61 -11.293 0.692 -7.287 1.00 0.00 C ATOM 966 C LYS A 61 -12.585 -0.104 -7.082 1.00 0.00 C ATOM 967 O LYS A 61 -13.599 0.512 -6.798 1.00 0.00 O ATOM 968 CB LYS A 61 -11.271 1.342 -8.675 1.00 0.00 C ATOM 969 CG LYS A 61 -11.345 0.262 -9.759 1.00 0.00 C ATOM 970 CD LYS A 61 -11.978 0.846 -11.025 1.00 0.00 C ATOM 971 CE LYS A 61 -10.898 1.065 -12.087 1.00 0.00 C ATOM 972 NZ LYS A 61 -10.316 2.399 -11.773 1.00 0.00 N ATOM 973 OXT LYS A 61 -12.537 -1.316 -7.209 1.00 0.00 O ATOM 0 H LYS A 61 -9.934 -0.716 -8.138 1.00 0.00 H new ATOM 0 HA LYS A 61 -11.252 1.437 -6.492 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -12.110 2.030 -8.777 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -10.361 1.929 -8.796 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -10.346 -0.114 -9.980 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -11.933 -0.584 -9.404 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -12.744 0.170 -11.405 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -12.472 1.790 -10.794 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.139 0.283 -12.046 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -11.322 1.045 -13.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -9.627 2.658 -12.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -11.074 3.110 -11.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -9.840 2.361 -10.849 1.00 0.00 H new TER 987 LYS A 61