USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 329 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0145 X(o=-0.015,f=-0.35) USER MOD Single : A 8 THR OG1 : rot -27:sc= 0.0911 USER MOD Single : A 9 SER OG : rot 180:sc= 0.117 USER MOD Single : A 12 SER OG : rot 180:sc= 0.147 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 18 ASN : amide:sc=-0.00406 X(o=-0.0041,f=-0.36) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.233 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : B 33 ASN : amide:sc= -0.323 K(o=-0.32,f=-4.4!) USER MOD Single : B 34 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : B 35 HIS : no HE2:sc= 0.00824 X(o=0.0082,f=-0.071) USER MOD Single : B 39 SER OG : rot 180:sc= 0.0067 USER MOD Single : B 40 HIS : no HD1:sc= -0.0397 X(o=-0.04,f=0) USER MOD Single : B 46 TYR OH : rot 180:sc= 0 USER MOD Single : B 52 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.555 2.094 -3.556 1.00 25.00 N ATOM 2 CA GLY A 1 3.624 1.385 -2.272 1.00 25.00 C ATOM 3 C GLY A 1 4.416 0.124 -2.173 1.00 25.00 C ATOM 4 O GLY A 1 4.102 -0.882 -2.767 1.00 25.00 O ATOM 0 H1 GLY A 1 2.967 2.946 -3.451 1.00 25.00 H new ATOM 0 H2 GLY A 1 4.513 2.369 -3.853 1.00 25.00 H new ATOM 0 H3 GLY A 1 3.135 1.470 -4.275 1.00 25.00 H new ATOM 0 HA2 GLY A 1 4.024 2.081 -1.535 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.602 1.154 -1.971 1.00 25.00 H new ATOM 9 N ILE A 2 5.475 0.142 -1.364 1.00 25.00 N ATOM 10 CA ILE A 2 6.368 -1.011 -1.196 1.00 25.00 C ATOM 11 C ILE A 2 5.648 -2.319 -0.830 1.00 25.00 C ATOM 12 O ILE A 2 5.955 -3.370 -1.411 1.00 25.00 O ATOM 13 CB ILE A 2 7.557 -0.673 -0.152 1.00 25.00 C ATOM 14 CG1 ILE A 2 8.482 -1.893 0.032 1.00 25.00 C ATOM 15 CG2 ILE A 2 7.021 -0.192 1.229 1.00 25.00 C ATOM 16 CD1 ILE A 2 9.817 -1.624 0.669 1.00 25.00 C ATOM 0 H ILE A 2 5.740 0.954 -0.806 1.00 25.00 H new ATOM 0 HA ILE A 2 6.804 -1.194 -2.178 1.00 25.00 H new ATOM 0 HB ILE A 2 8.128 0.150 -0.582 1.00 25.00 H new ATOM 0 HG12 ILE A 2 7.957 -2.633 0.636 1.00 25.00 H new ATOM 0 HG13 ILE A 2 8.653 -2.343 -0.946 1.00 25.00 H new ATOM 0 HG21 ILE A 2 7.860 0.021 1.891 1.00 25.00 H new ATOM 0 HG22 ILE A 2 6.427 0.712 1.094 1.00 25.00 H new ATOM 0 HG23 ILE A 2 6.400 -0.972 1.670 1.00 25.00 H new ATOM 0 HD11 ILE A 2 10.378 -2.555 0.746 1.00 25.00 H new ATOM 0 HD12 ILE A 2 10.375 -0.914 0.059 1.00 25.00 H new ATOM 0 HD13 ILE A 2 9.668 -1.208 1.665 1.00 25.00 H new ATOM 28 N VAL A 3 4.656 -2.267 0.046 1.00 25.00 N ATOM 29 CA VAL A 3 3.915 -3.490 0.380 1.00 25.00 C ATOM 30 C VAL A 3 3.175 -4.039 -0.820 1.00 25.00 C ATOM 31 O VAL A 3 3.359 -5.193 -1.185 1.00 25.00 O ATOM 32 CB VAL A 3 2.906 -3.243 1.469 1.00 25.00 C ATOM 33 CG1 VAL A 3 2.103 -4.500 1.823 1.00 25.00 C ATOM 34 CG2 VAL A 3 3.618 -2.694 2.688 1.00 25.00 C ATOM 0 H VAL A 3 4.347 -1.424 0.529 1.00 25.00 H new ATOM 0 HA VAL A 3 4.660 -4.211 0.718 1.00 25.00 H new ATOM 0 HB VAL A 3 2.183 -2.514 1.103 1.00 25.00 H new ATOM 0 HG11 VAL A 3 1.390 -4.266 2.614 1.00 25.00 H new ATOM 0 HG12 VAL A 3 1.565 -4.849 0.941 1.00 25.00 H new ATOM 0 HG13 VAL A 3 2.782 -5.281 2.166 1.00 25.00 H new ATOM 0 HG21 VAL A 3 2.893 -2.512 3.482 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.360 -3.415 3.032 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.114 -1.759 2.429 1.00 25.00 H new ATOM 44 N GLU A 4 2.329 -3.246 -1.430 1.00 25.00 N ATOM 45 CA GLU A 4 1.478 -3.754 -2.470 1.00 25.00 C ATOM 46 C GLU A 4 2.304 -4.162 -3.701 1.00 25.00 C ATOM 47 O GLU A 4 1.886 -4.972 -4.440 1.00 25.00 O ATOM 48 CB GLU A 4 0.340 -2.770 -2.817 1.00 25.00 C ATOM 49 CG GLU A 4 0.778 -1.469 -3.565 1.00 25.00 C ATOM 50 CD GLU A 4 -0.367 -0.527 -3.835 1.00 25.00 C ATOM 51 OE1 GLU A 4 -1.380 -0.502 -3.232 1.00 25.00 O ATOM 52 OE2 GLU A 4 -0.120 0.291 -4.780 1.00 25.00 O ATOM 0 H GLU A 4 2.214 -2.254 -1.224 1.00 25.00 H new ATOM 0 HA GLU A 4 0.991 -4.654 -2.096 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.393 -3.292 -3.432 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.164 -2.485 -1.894 1.00 25.00 H new ATOM 0 HG2 GLU A 4 1.533 -0.953 -2.972 1.00 25.00 H new ATOM 0 HG3 GLU A 4 1.247 -1.741 -4.510 1.00 25.00 H new ATOM 60 N GLN A 5 3.461 -3.562 -3.920 1.00 25.00 N ATOM 61 CA GLN A 5 4.321 -3.948 -5.022 1.00 25.00 C ATOM 62 C GLN A 5 4.996 -5.317 -4.794 1.00 25.00 C ATOM 63 O GLN A 5 5.020 -6.183 -5.698 1.00 25.00 O ATOM 64 CB GLN A 5 5.393 -2.879 -5.206 1.00 25.00 C ATOM 65 CG GLN A 5 6.178 -2.966 -6.561 1.00 25.00 C ATOM 66 CD GLN A 5 5.355 -2.547 -7.689 1.00 25.00 C ATOM 67 OE1 GLN A 5 4.562 -3.318 -8.190 1.00 25.00 O ATOM 68 NE2 GLN A 5 5.499 -1.319 -8.127 1.00 25.00 N ATOM 0 H GLN A 5 3.827 -2.802 -3.346 1.00 25.00 H new ATOM 0 HA GLN A 5 3.701 -4.039 -5.914 1.00 25.00 H new ATOM 0 HB2 GLN A 5 4.924 -1.897 -5.136 1.00 25.00 H new ATOM 0 HB3 GLN A 5 6.105 -2.952 -4.384 1.00 25.00 H new ATOM 0 HG2 GLN A 5 7.068 -2.339 -6.507 1.00 25.00 H new ATOM 0 HG3 GLN A 5 6.518 -3.989 -6.719 1.00 25.00 H new ATOM 0 HE21 GLN A 5 6.174 -0.696 -7.684 1.00 25.00 H new ATOM 0 HE22 GLN A 5 4.936 -0.988 -8.910 1.00 25.00 H new ATOM 77 N CYS A 6 5.450 -5.540 -3.553 1.00 25.00 N ATOM 78 CA CYS A 6 6.110 -6.777 -3.226 1.00 25.00 C ATOM 79 C CYS A 6 5.139 -7.937 -3.036 1.00 25.00 C ATOM 80 O CYS A 6 5.375 -9.053 -3.493 1.00 25.00 O ATOM 81 CB CYS A 6 6.901 -6.561 -1.933 1.00 25.00 C ATOM 82 SG CYS A 6 8.061 -7.864 -1.471 1.00 25.00 S ATOM 0 H CYS A 6 5.366 -4.880 -2.780 1.00 25.00 H new ATOM 0 HA CYS A 6 6.760 -7.046 -4.059 1.00 25.00 H new ATOM 0 HB2 CYS A 6 7.456 -5.627 -2.024 1.00 25.00 H new ATOM 0 HB3 CYS A 6 6.191 -6.431 -1.116 1.00 25.00 H new ATOM 87 N CYS A 7 4.062 -7.687 -2.284 1.00 25.00 N ATOM 88 CA CYS A 7 3.136 -8.739 -1.874 1.00 25.00 C ATOM 89 C CYS A 7 2.140 -9.252 -2.915 1.00 25.00 C ATOM 90 O CYS A 7 1.222 -10.005 -2.552 1.00 25.00 O ATOM 91 CB CYS A 7 2.348 -8.287 -0.641 1.00 25.00 C ATOM 92 SG CYS A 7 3.403 -7.856 0.783 1.00 25.00 S ATOM 0 H CYS A 7 3.812 -6.757 -1.947 1.00 25.00 H new ATOM 0 HA CYS A 7 3.797 -9.584 -1.680 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.739 -7.423 -0.906 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.662 -9.082 -0.347 1.00 25.00 H new ATOM 97 N THR A 8 2.268 -8.810 -4.175 1.00 25.00 N ATOM 98 CA THR A 8 1.262 -9.167 -5.198 1.00 25.00 C ATOM 99 C THR A 8 1.787 -10.271 -6.127 1.00 25.00 C ATOM 100 O THR A 8 0.998 -10.885 -6.869 1.00 25.00 O ATOM 101 CB THR A 8 0.864 -7.899 -5.985 1.00 25.00 C ATOM 102 OG1 THR A 8 -0.279 -8.198 -6.789 1.00 25.00 O ATOM 103 CG2 THR A 8 1.942 -7.415 -6.869 1.00 25.00 C ATOM 0 H THR A 8 3.032 -8.222 -4.508 1.00 25.00 H new ATOM 0 HA THR A 8 0.374 -9.566 -4.707 1.00 25.00 H new ATOM 0 HB THR A 8 0.654 -7.115 -5.257 1.00 25.00 H new ATOM 0 HG1 THR A 8 -0.285 -9.154 -7.006 1.00 25.00 H new ATOM 0 HG21 THR A 8 1.606 -6.522 -7.397 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.822 -7.174 -6.272 1.00 25.00 H new ATOM 0 HG23 THR A 8 2.195 -8.190 -7.592 1.00 25.00 H new ATOM 111 N SER A 9 3.060 -10.556 -6.089 1.00 25.00 N ATOM 112 CA SER A 9 3.627 -11.594 -6.970 1.00 25.00 C ATOM 113 C SER A 9 4.880 -12.147 -6.294 1.00 25.00 C ATOM 114 O SER A 9 5.158 -11.861 -5.106 1.00 25.00 O ATOM 115 CB SER A 9 3.958 -11.015 -8.343 1.00 25.00 C ATOM 116 OG SER A 9 4.225 -12.069 -9.258 1.00 25.00 O ATOM 0 H SER A 9 3.734 -10.102 -5.473 1.00 25.00 H new ATOM 0 HA SER A 9 2.903 -12.394 -7.126 1.00 25.00 H new ATOM 0 HB2 SER A 9 3.126 -10.410 -8.703 1.00 25.00 H new ATOM 0 HB3 SER A 9 4.823 -10.356 -8.271 1.00 25.00 H new ATOM 0 HG SER A 9 4.435 -11.693 -10.138 1.00 25.00 H new ATOM 122 N ILE A 10 5.705 -12.875 -7.058 1.00 25.00 N ATOM 123 CA ILE A 10 7.037 -13.235 -6.557 1.00 25.00 C ATOM 124 C ILE A 10 7.760 -11.903 -6.496 1.00 25.00 C ATOM 125 O ILE A 10 7.712 -11.105 -7.430 1.00 25.00 O ATOM 126 CB ILE A 10 7.828 -14.208 -7.474 1.00 25.00 C ATOM 127 CG1 ILE A 10 7.233 -15.647 -7.407 1.00 25.00 C ATOM 128 CG2 ILE A 10 9.336 -14.210 -7.094 1.00 25.00 C ATOM 129 CD1 ILE A 10 7.596 -16.467 -6.144 1.00 25.00 C ATOM 0 H ILE A 10 5.485 -13.216 -7.994 1.00 25.00 H new ATOM 0 HA ILE A 10 6.953 -13.764 -5.608 1.00 25.00 H new ATOM 0 HB ILE A 10 7.736 -13.859 -8.502 1.00 25.00 H new ATOM 0 HG12 ILE A 10 6.147 -15.574 -7.471 1.00 25.00 H new ATOM 0 HG13 ILE A 10 7.568 -16.200 -8.285 1.00 25.00 H new ATOM 0 HG21 ILE A 10 9.875 -14.897 -7.747 1.00 25.00 H new ATOM 0 HG22 ILE A 10 9.742 -13.205 -7.211 1.00 25.00 H new ATOM 0 HG23 ILE A 10 9.450 -14.529 -6.058 1.00 25.00 H new ATOM 0 HD11 ILE A 10 7.130 -17.450 -6.202 1.00 25.00 H new ATOM 0 HD12 ILE A 10 8.678 -16.582 -6.083 1.00 25.00 H new ATOM 0 HD13 ILE A 10 7.236 -15.947 -5.256 1.00 25.00 H new ATOM 141 N CYS A 11 8.356 -11.618 -5.314 1.00 25.00 N ATOM 142 CA CYS A 11 9.028 -10.352 -5.046 1.00 25.00 C ATOM 143 C CYS A 11 10.520 -10.481 -5.385 1.00 25.00 C ATOM 144 O CYS A 11 11.265 -11.220 -4.748 1.00 25.00 O ATOM 145 CB CYS A 11 8.855 -10.001 -3.571 1.00 25.00 C ATOM 146 SG CYS A 11 9.154 -8.260 -3.201 1.00 25.00 S ATOM 0 H CYS A 11 8.377 -12.268 -4.528 1.00 25.00 H new ATOM 0 HA CYS A 11 8.594 -9.563 -5.660 1.00 25.00 H new ATOM 0 HB2 CYS A 11 7.843 -10.261 -3.261 1.00 25.00 H new ATOM 0 HB3 CYS A 11 9.536 -10.612 -2.979 1.00 25.00 H new ATOM 151 N SER A 12 10.913 -9.886 -6.503 1.00 25.00 N ATOM 152 CA SER A 12 12.293 -10.054 -6.953 1.00 25.00 C ATOM 153 C SER A 12 13.252 -9.212 -6.085 1.00 25.00 C ATOM 154 O SER A 12 12.885 -8.137 -5.579 1.00 25.00 O ATOM 155 CB SER A 12 12.446 -9.714 -8.425 1.00 25.00 C ATOM 156 OG SER A 12 12.154 -8.360 -8.708 1.00 25.00 O ATOM 0 H SER A 12 10.324 -9.303 -7.098 1.00 25.00 H new ATOM 0 HA SER A 12 12.557 -11.105 -6.835 1.00 25.00 H new ATOM 0 HB2 SER A 12 13.466 -9.934 -8.740 1.00 25.00 H new ATOM 0 HB3 SER A 12 11.786 -10.353 -9.011 1.00 25.00 H new ATOM 0 HG SER A 12 12.269 -8.194 -9.667 1.00 25.00 H new ATOM 162 N LEU A 13 14.499 -9.628 -5.994 1.00 25.00 N ATOM 163 CA LEU A 13 15.490 -8.838 -5.279 1.00 25.00 C ATOM 164 C LEU A 13 15.801 -7.601 -6.096 1.00 25.00 C ATOM 165 O LEU A 13 16.142 -6.600 -5.522 1.00 25.00 O ATOM 166 CB LEU A 13 16.732 -9.622 -5.016 1.00 25.00 C ATOM 167 CG LEU A 13 16.532 -10.872 -4.143 1.00 25.00 C ATOM 168 CD1 LEU A 13 17.863 -11.274 -3.610 1.00 25.00 C ATOM 169 CD2 LEU A 13 15.561 -10.693 -2.962 1.00 25.00 C ATOM 0 H LEU A 13 14.850 -10.496 -6.399 1.00 25.00 H new ATOM 0 HA LEU A 13 15.085 -8.552 -4.308 1.00 25.00 H new ATOM 0 HB2 LEU A 13 17.161 -9.927 -5.970 1.00 25.00 H new ATOM 0 HB3 LEU A 13 17.460 -8.971 -4.533 1.00 25.00 H new ATOM 0 HG LEU A 13 16.080 -11.629 -4.784 1.00 25.00 H new ATOM 0 HD11 LEU A 13 17.752 -12.160 -2.985 1.00 25.00 H new ATOM 0 HD12 LEU A 13 18.535 -11.496 -4.439 1.00 25.00 H new ATOM 0 HD13 LEU A 13 18.278 -10.460 -3.015 1.00 25.00 H new ATOM 0 HD21 LEU A 13 15.487 -11.628 -2.407 1.00 25.00 H new ATOM 0 HD22 LEU A 13 15.931 -9.908 -2.302 1.00 25.00 H new ATOM 0 HD23 LEU A 13 14.577 -10.416 -3.339 1.00 25.00 H new ATOM 181 N TYR A 14 15.639 -7.678 -7.409 1.00 25.00 N ATOM 182 CA TYR A 14 15.833 -6.498 -8.236 1.00 25.00 C ATOM 183 C TYR A 14 14.835 -5.418 -7.878 1.00 25.00 C ATOM 184 O TYR A 14 15.185 -4.227 -7.747 1.00 25.00 O ATOM 185 CB TYR A 14 15.747 -6.826 -9.700 1.00 25.00 C ATOM 186 CG TYR A 14 16.189 -5.686 -10.581 1.00 25.00 C ATOM 187 CD1 TYR A 14 17.532 -5.510 -10.896 1.00 25.00 C ATOM 188 CD2 TYR A 14 15.251 -4.833 -11.184 1.00 25.00 C ATOM 189 CE1 TYR A 14 17.940 -4.501 -11.844 1.00 25.00 C ATOM 190 CE2 TYR A 14 15.669 -3.816 -12.096 1.00 25.00 C ATOM 191 CZ TYR A 14 17.009 -3.696 -12.426 1.00 25.00 C ATOM 192 OH TYR A 14 17.392 -2.763 -13.329 1.00 25.00 O ATOM 0 H TYR A 14 15.380 -8.525 -7.915 1.00 25.00 H new ATOM 0 HA TYR A 14 16.837 -6.124 -8.036 1.00 25.00 H new ATOM 0 HB2 TYR A 14 16.363 -7.700 -9.909 1.00 25.00 H new ATOM 0 HB3 TYR A 14 14.720 -7.094 -9.948 1.00 25.00 H new ATOM 0 HD1 TYR A 14 18.277 -6.135 -10.426 1.00 25.00 H new ATOM 0 HD2 TYR A 14 14.202 -4.947 -10.956 1.00 25.00 H new ATOM 0 HE1 TYR A 14 18.985 -4.384 -12.092 1.00 25.00 H new ATOM 0 HE2 TYR A 14 14.943 -3.143 -12.527 1.00 25.00 H new ATOM 0 HH TYR A 14 16.605 -2.275 -13.649 1.00 25.00 H new ATOM 202 N GLN A 15 13.586 -5.801 -7.642 1.00 25.00 N ATOM 203 CA GLN A 15 12.582 -4.826 -7.280 1.00 25.00 C ATOM 204 C GLN A 15 12.882 -4.323 -5.835 1.00 25.00 C ATOM 205 O GLN A 15 12.783 -3.118 -5.546 1.00 25.00 O ATOM 206 CB GLN A 15 11.175 -5.435 -7.294 1.00 25.00 C ATOM 207 CG GLN A 15 10.024 -4.395 -7.103 1.00 25.00 C ATOM 208 CD GLN A 15 9.700 -3.636 -8.347 1.00 25.00 C ATOM 209 OE1 GLN A 15 10.345 -2.706 -8.694 1.00 25.00 O ATOM 210 NE2 GLN A 15 8.663 -4.037 -9.019 1.00 25.00 N ATOM 0 H GLN A 15 13.254 -6.764 -7.695 1.00 25.00 H new ATOM 0 HA GLN A 15 12.615 -4.012 -8.005 1.00 25.00 H new ATOM 0 HB2 GLN A 15 11.026 -5.955 -8.240 1.00 25.00 H new ATOM 0 HB3 GLN A 15 11.108 -6.184 -6.505 1.00 25.00 H new ATOM 0 HG2 GLN A 15 9.129 -4.913 -6.759 1.00 25.00 H new ATOM 0 HG3 GLN A 15 10.306 -3.691 -6.320 1.00 25.00 H new ATOM 0 HE21 GLN A 15 8.126 -4.842 -8.696 1.00 25.00 H new ATOM 0 HE22 GLN A 15 8.386 -3.547 -9.870 1.00 25.00 H new ATOM 219 N LEU A 16 13.242 -5.245 -4.978 1.00 25.00 N ATOM 220 CA LEU A 16 13.579 -4.917 -3.554 1.00 25.00 C ATOM 221 C LEU A 16 14.779 -3.952 -3.444 1.00 25.00 C ATOM 222 O LEU A 16 14.789 -3.037 -2.619 1.00 25.00 O ATOM 223 CB LEU A 16 13.921 -6.208 -2.806 1.00 25.00 C ATOM 224 CG LEU A 16 13.968 -6.115 -1.261 1.00 25.00 C ATOM 225 CD1 LEU A 16 12.572 -5.762 -0.652 1.00 25.00 C ATOM 226 CD2 LEU A 16 14.435 -7.427 -0.590 1.00 25.00 C ATOM 0 H LEU A 16 13.319 -6.235 -5.209 1.00 25.00 H new ATOM 0 HA LEU A 16 12.709 -4.427 -3.117 1.00 25.00 H new ATOM 0 HB2 LEU A 16 13.188 -6.967 -3.081 1.00 25.00 H new ATOM 0 HB3 LEU A 16 14.891 -6.560 -3.157 1.00 25.00 H new ATOM 0 HG LEU A 16 14.689 -5.323 -1.059 1.00 25.00 H new ATOM 0 HD11 LEU A 16 12.652 -5.707 0.434 1.00 25.00 H new ATOM 0 HD12 LEU A 16 12.238 -4.800 -1.040 1.00 25.00 H new ATOM 0 HD13 LEU A 16 11.851 -6.533 -0.924 1.00 25.00 H new ATOM 0 HD21 LEU A 16 14.447 -7.298 0.492 1.00 25.00 H new ATOM 0 HD22 LEU A 16 13.750 -8.233 -0.852 1.00 25.00 H new ATOM 0 HD23 LEU A 16 15.438 -7.676 -0.937 1.00 25.00 H new ATOM 238 N GLU A 17 15.751 -4.126 -4.321 1.00 25.00 N ATOM 239 CA GLU A 17 16.974 -3.278 -4.365 1.00 25.00 C ATOM 240 C GLU A 17 16.615 -1.879 -4.825 1.00 25.00 C ATOM 241 O GLU A 17 17.359 -0.984 -4.505 1.00 25.00 O ATOM 242 CB GLU A 17 18.077 -3.896 -5.293 1.00 25.00 C ATOM 243 CG GLU A 17 18.812 -5.129 -4.731 1.00 25.00 C ATOM 244 CD GLU A 17 19.457 -6.006 -5.808 1.00 25.00 C ATOM 245 OE1 GLU A 17 19.192 -7.204 -5.970 1.00 25.00 O ATOM 246 OE2 GLU A 17 20.308 -5.390 -6.557 1.00 25.00 O ATOM 0 H GLU A 17 15.734 -4.856 -5.033 1.00 25.00 H new ATOM 0 HA GLU A 17 17.387 -3.231 -3.357 1.00 25.00 H new ATOM 0 HB2 GLU A 17 17.615 -4.173 -6.241 1.00 25.00 H new ATOM 0 HB3 GLU A 17 18.815 -3.125 -5.512 1.00 25.00 H new ATOM 0 HG2 GLU A 17 19.583 -4.796 -4.037 1.00 25.00 H new ATOM 0 HG3 GLU A 17 18.107 -5.732 -4.159 1.00 25.00 H new ATOM 254 N ASN A 18 15.496 -1.656 -5.457 1.00 25.00 N ATOM 255 CA ASN A 18 15.167 -0.299 -5.825 1.00 25.00 C ATOM 256 C ASN A 18 14.819 0.558 -4.647 1.00 25.00 C ATOM 257 O ASN A 18 14.967 1.796 -4.684 1.00 25.00 O ATOM 258 CB ASN A 18 14.016 -0.283 -6.815 1.00 25.00 C ATOM 259 CG ASN A 18 13.867 1.077 -7.427 1.00 25.00 C ATOM 260 OD1 ASN A 18 14.795 1.667 -7.859 1.00 25.00 O ATOM 261 ND2 ASN A 18 12.686 1.559 -7.453 1.00 25.00 N ATOM 0 H ASN A 18 14.814 -2.366 -5.723 1.00 25.00 H new ATOM 0 HA ASN A 18 16.063 0.120 -6.282 1.00 25.00 H new ATOM 0 HB2 ASN A 18 14.191 -1.022 -7.597 1.00 25.00 H new ATOM 0 HB3 ASN A 18 13.091 -0.564 -6.311 1.00 25.00 H new ATOM 0 HD21 ASN A 18 12.520 2.481 -7.856 1.00 25.00 H new ATOM 0 HD22 ASN A 18 11.907 1.022 -7.071 1.00 25.00 H new ATOM 268 N TYR A 19 14.395 -0.066 -3.568 1.00 25.00 N ATOM 269 CA TYR A 19 14.127 0.665 -2.347 1.00 25.00 C ATOM 270 C TYR A 19 15.443 1.013 -1.633 1.00 25.00 C ATOM 271 O TYR A 19 15.460 1.870 -0.741 1.00 25.00 O ATOM 272 CB TYR A 19 13.184 -0.174 -1.440 1.00 25.00 C ATOM 273 CG TYR A 19 11.887 -0.570 -2.172 1.00 25.00 C ATOM 274 CD1 TYR A 19 10.891 0.404 -2.477 1.00 25.00 C ATOM 275 CD2 TYR A 19 11.626 -1.910 -2.531 1.00 25.00 C ATOM 276 CE1 TYR A 19 9.671 0.022 -3.134 1.00 25.00 C ATOM 277 CE2 TYR A 19 10.403 -2.295 -3.182 1.00 25.00 C ATOM 278 CZ TYR A 19 9.456 -1.295 -3.456 1.00 25.00 C ATOM 279 OH TYR A 19 8.270 -1.611 -4.048 1.00 25.00 O ATOM 0 H TYR A 19 14.229 -1.071 -3.511 1.00 25.00 H new ATOM 0 HA TYR A 19 13.628 1.605 -2.582 1.00 25.00 H new ATOM 0 HB2 TYR A 19 13.704 -1.073 -1.109 1.00 25.00 H new ATOM 0 HB3 TYR A 19 12.936 0.398 -0.546 1.00 25.00 H new ATOM 0 HD1 TYR A 19 11.055 1.438 -2.212 1.00 25.00 H new ATOM 0 HD2 TYR A 19 12.365 -2.666 -2.311 1.00 25.00 H new ATOM 0 HE1 TYR A 19 8.927 0.768 -3.373 1.00 25.00 H new ATOM 0 HE2 TYR A 19 10.218 -3.324 -3.453 1.00 25.00 H new ATOM 0 HH TYR A 19 8.240 -2.574 -4.227 1.00 25.00 H new ATOM 289 N CYS A 20 16.523 0.408 -2.114 1.00 25.00 N ATOM 290 CA CYS A 20 17.908 0.683 -1.632 1.00 25.00 C ATOM 291 C CYS A 20 18.615 1.535 -2.714 1.00 25.00 C ATOM 292 O CYS A 20 19.842 1.591 -2.801 1.00 25.00 O ATOM 293 CB CYS A 20 18.669 -0.643 -1.406 1.00 25.00 C ATOM 294 SG CYS A 20 20.225 -0.487 -0.497 1.00 25.00 S ATOM 0 H CYS A 20 16.482 -0.294 -2.853 1.00 25.00 H new ATOM 0 HA CYS A 20 17.885 1.217 -0.682 1.00 25.00 H new ATOM 0 HB2 CYS A 20 18.018 -1.331 -0.866 1.00 25.00 H new ATOM 0 HB3 CYS A 20 18.876 -1.095 -2.376 1.00 25.00 H new ATOM 299 N ASN A 21 17.804 2.206 -3.526 1.00 25.00 N ATOM 300 CA ASN A 21 18.165 3.106 -4.658 1.00 25.00 C ATOM 301 C ASN A 21 19.134 2.412 -5.658 1.00 25.00 C ATOM 302 O ASN A 21 18.850 1.408 -6.262 1.00 25.00 O ATOM 303 CB ASN A 21 18.679 4.480 -4.206 1.00 25.00 C ATOM 304 CG ASN A 21 17.762 5.097 -3.197 1.00 25.00 C ATOM 305 OD1 ASN A 21 16.577 4.996 -3.228 1.00 25.00 O ATOM 306 ND2 ASN A 21 18.353 5.872 -2.307 1.00 25.00 N ATOM 307 OXT ASN A 21 20.273 2.977 -5.838 1.00 25.00 O ATOM 0 H ASN A 21 16.792 2.141 -3.415 1.00 25.00 H new ATOM 0 HA ASN A 21 17.236 3.307 -5.192 1.00 25.00 H new ATOM 0 HB2 ASN A 21 19.676 4.375 -3.779 1.00 25.00 H new ATOM 0 HB3 ASN A 21 18.770 5.139 -5.069 1.00 25.00 H new ATOM 0 HD21 ASN A 21 17.793 6.394 -1.634 1.00 25.00 H new ATOM 0 HD22 ASN A 21 19.370 5.948 -2.293 1.00 25.00 H new ATOM 316 N PHE B 31 19.893 -14.092 -2.902 1.00 25.00 N ATOM 317 CA PHE B 31 19.117 -15.313 -2.733 1.00 25.00 C ATOM 318 C PHE B 31 17.967 -15.415 -3.693 1.00 25.00 C ATOM 319 O PHE B 31 17.760 -14.576 -4.552 1.00 25.00 O ATOM 320 CB PHE B 31 18.697 -15.428 -1.290 1.00 25.00 C ATOM 321 CG PHE B 31 17.588 -14.506 -0.836 1.00 25.00 C ATOM 322 CD1 PHE B 31 17.848 -13.205 -0.420 1.00 25.00 C ATOM 323 CD2 PHE B 31 16.291 -14.976 -0.901 1.00 25.00 C ATOM 324 CE1 PHE B 31 16.782 -12.383 -0.020 1.00 25.00 C ATOM 325 CE2 PHE B 31 15.231 -14.114 -0.551 1.00 25.00 C ATOM 326 CZ PHE B 31 15.467 -12.863 -0.081 1.00 25.00 C ATOM 0 HA PHE B 31 19.747 -16.167 -2.982 1.00 25.00 H new ATOM 0 HB2 PHE B 31 18.383 -16.456 -1.107 1.00 25.00 H new ATOM 0 HB3 PHE B 31 19.571 -15.245 -0.664 1.00 25.00 H new ATOM 0 HD1 PHE B 31 18.861 -12.830 -0.405 1.00 25.00 H new ATOM 0 HD2 PHE B 31 16.091 -15.990 -1.216 1.00 25.00 H new ATOM 0 HE1 PHE B 31 16.976 -11.381 0.334 1.00 25.00 H new ATOM 0 HE2 PHE B 31 14.212 -14.456 -0.659 1.00 25.00 H new ATOM 0 HZ PHE B 31 14.646 -12.241 0.244 1.00 25.00 H new ATOM 337 N VAL B 32 17.226 -16.491 -3.531 1.00 25.00 N ATOM 338 CA VAL B 32 16.171 -16.855 -4.454 1.00 25.00 C ATOM 339 C VAL B 32 14.920 -15.931 -4.303 1.00 25.00 C ATOM 340 O VAL B 32 14.494 -15.624 -3.196 1.00 25.00 O ATOM 341 CB VAL B 32 15.783 -18.370 -4.217 1.00 25.00 C ATOM 342 CG1 VAL B 32 15.531 -18.645 -2.679 1.00 25.00 C ATOM 343 CG2 VAL B 32 14.579 -18.750 -5.061 1.00 25.00 C ATOM 0 H VAL B 32 17.339 -17.140 -2.753 1.00 25.00 H new ATOM 0 HA VAL B 32 16.537 -16.722 -5.472 1.00 25.00 H new ATOM 0 HB VAL B 32 16.616 -18.999 -4.531 1.00 25.00 H new ATOM 0 HG11 VAL B 32 15.265 -19.692 -2.535 1.00 25.00 H new ATOM 0 HG12 VAL B 32 16.437 -18.420 -2.116 1.00 25.00 H new ATOM 0 HG13 VAL B 32 14.717 -18.012 -2.325 1.00 25.00 H new ATOM 0 HG21 VAL B 32 14.327 -19.796 -4.885 1.00 25.00 H new ATOM 0 HG22 VAL B 32 13.731 -18.121 -4.789 1.00 25.00 H new ATOM 0 HG23 VAL B 32 14.814 -18.606 -6.116 1.00 25.00 H new ATOM 353 N ASN B 33 14.331 -15.510 -5.422 1.00 25.00 N ATOM 354 CA ASN B 33 13.193 -14.641 -5.389 1.00 25.00 C ATOM 355 C ASN B 33 11.986 -15.489 -4.878 1.00 25.00 C ATOM 356 O ASN B 33 11.674 -16.565 -5.424 1.00 25.00 O ATOM 357 CB ASN B 33 12.912 -14.030 -6.789 1.00 25.00 C ATOM 358 CG ASN B 33 14.050 -13.184 -7.335 1.00 25.00 C ATOM 359 OD1 ASN B 33 14.717 -12.464 -6.615 1.00 25.00 O ATOM 360 ND2 ASN B 33 14.247 -13.231 -8.610 1.00 25.00 N ATOM 0 H ASN B 33 14.638 -15.768 -6.360 1.00 25.00 H new ATOM 0 HA ASN B 33 13.371 -13.797 -4.723 1.00 25.00 H new ATOM 0 HB2 ASN B 33 12.704 -14.837 -7.491 1.00 25.00 H new ATOM 0 HB3 ASN B 33 12.012 -13.417 -6.733 1.00 25.00 H new ATOM 0 HD21 ASN B 33 14.975 -12.657 -9.035 1.00 25.00 H new ATOM 0 HD22 ASN B 33 13.675 -13.843 -9.192 1.00 25.00 H new ATOM 367 N GLN B 34 11.293 -14.980 -3.868 1.00 25.00 N ATOM 368 CA GLN B 34 10.144 -15.666 -3.265 1.00 25.00 C ATOM 369 C GLN B 34 9.033 -14.683 -2.926 1.00 25.00 C ATOM 370 O GLN B 34 9.220 -13.480 -3.118 1.00 25.00 O ATOM 371 CB GLN B 34 10.579 -16.292 -1.927 1.00 25.00 C ATOM 372 CG GLN B 34 11.695 -17.262 -2.055 1.00 25.00 C ATOM 373 CD GLN B 34 12.049 -17.853 -0.753 1.00 25.00 C ATOM 374 OE1 GLN B 34 11.928 -17.202 0.288 1.00 25.00 O ATOM 375 NE2 GLN B 34 12.410 -19.128 -0.750 1.00 25.00 N ATOM 0 H GLN B 34 11.507 -14.080 -3.439 1.00 25.00 H new ATOM 0 HA GLN B 34 9.792 -16.409 -3.981 1.00 25.00 H new ATOM 0 HB2 GLN B 34 10.878 -15.496 -1.244 1.00 25.00 H new ATOM 0 HB3 GLN B 34 9.723 -16.794 -1.476 1.00 25.00 H new ATOM 0 HG2 GLN B 34 11.413 -18.053 -2.750 1.00 25.00 H new ATOM 0 HG3 GLN B 34 12.566 -16.762 -2.478 1.00 25.00 H new ATOM 0 HE21 GLN B 34 12.500 -19.635 -1.631 1.00 25.00 H new ATOM 0 HE22 GLN B 34 12.598 -19.603 0.133 1.00 25.00 H new ATOM 384 N HIS B 35 7.897 -15.173 -2.402 1.00 25.00 N ATOM 385 CA HIS B 35 6.814 -14.248 -1.992 1.00 25.00 C ATOM 386 C HIS B 35 7.243 -13.740 -0.616 1.00 25.00 C ATOM 387 O HIS B 35 7.582 -14.527 0.254 1.00 25.00 O ATOM 388 CB HIS B 35 5.470 -14.997 -1.902 1.00 25.00 C ATOM 389 CG HIS B 35 4.996 -15.576 -3.207 1.00 25.00 C ATOM 390 ND1 HIS B 35 4.386 -14.816 -4.228 1.00 25.00 N ATOM 391 CD2 HIS B 35 4.961 -16.856 -3.672 1.00 25.00 C ATOM 392 CE1 HIS B 35 4.079 -15.612 -5.233 1.00 25.00 C ATOM 393 NE2 HIS B 35 4.413 -16.848 -4.927 1.00 25.00 N ATOM 0 H HIS B 35 7.703 -16.163 -2.254 1.00 25.00 H new ATOM 0 HA HIS B 35 6.668 -13.436 -2.704 1.00 25.00 H new ATOM 0 HB2 HIS B 35 5.564 -15.802 -1.173 1.00 25.00 H new ATOM 0 HB3 HIS B 35 4.710 -14.313 -1.524 1.00 25.00 H new ATOM 0 HD1 HIS B 35 4.211 -13.812 -4.194 1.00 25.00 H new ATOM 0 HD2 HIS B 35 5.307 -17.730 -3.140 1.00 25.00 H new ATOM 0 HE1 HIS B 35 3.625 -15.299 -6.162 1.00 25.00 H new ATOM 402 N LEU B 36 7.234 -12.433 -0.451 1.00 25.00 N ATOM 403 CA LEU B 36 7.702 -11.794 0.754 1.00 25.00 C ATOM 404 C LEU B 36 6.621 -10.820 1.111 1.00 25.00 C ATOM 405 O LEU B 36 6.216 -10.098 0.258 1.00 25.00 O ATOM 406 CB LEU B 36 8.967 -10.960 0.486 1.00 25.00 C ATOM 407 CG LEU B 36 10.355 -11.542 0.762 1.00 25.00 C ATOM 408 CD1 LEU B 36 10.613 -12.889 0.054 1.00 25.00 C ATOM 409 CD2 LEU B 36 11.335 -10.532 0.236 1.00 25.00 C ATOM 0 H LEU B 36 6.897 -11.781 -1.159 1.00 25.00 H new ATOM 0 HA LEU B 36 7.924 -12.537 1.520 1.00 25.00 H new ATOM 0 HB2 LEU B 36 8.944 -10.669 -0.564 1.00 25.00 H new ATOM 0 HB3 LEU B 36 8.879 -10.045 1.073 1.00 25.00 H new ATOM 0 HG LEU B 36 10.450 -11.736 1.830 1.00 25.00 H new ATOM 0 HD11 LEU B 36 11.616 -13.241 0.296 1.00 25.00 H new ATOM 0 HD12 LEU B 36 9.880 -13.623 0.390 1.00 25.00 H new ATOM 0 HD13 LEU B 36 10.525 -12.756 -1.024 1.00 25.00 H new ATOM 0 HD21 LEU B 36 12.351 -10.889 0.403 1.00 25.00 H new ATOM 0 HD22 LEU B 36 11.172 -10.389 -0.832 1.00 25.00 H new ATOM 0 HD23 LEU B 36 11.194 -9.584 0.755 1.00 25.00 H new ATOM 421 N CYS B 37 6.149 -10.822 2.350 1.00 25.00 N ATOM 422 CA CYS B 37 5.136 -9.882 2.831 1.00 25.00 C ATOM 423 C CYS B 37 5.338 -9.863 4.313 1.00 25.00 C ATOM 424 O CYS B 37 6.112 -10.653 4.851 1.00 25.00 O ATOM 425 CB CYS B 37 3.725 -10.334 2.422 1.00 25.00 C ATOM 426 SG CYS B 37 2.593 -8.909 2.333 1.00 25.00 S ATOM 0 H CYS B 37 6.460 -11.483 3.061 1.00 25.00 H new ATOM 0 HA CYS B 37 5.234 -8.884 2.403 1.00 25.00 H new ATOM 0 HB2 CYS B 37 3.764 -10.835 1.455 1.00 25.00 H new ATOM 0 HB3 CYS B 37 3.347 -11.060 3.142 1.00 25.00 H new ATOM 431 N GLY B 38 4.639 -8.920 4.964 1.00 25.00 N ATOM 432 CA GLY B 38 4.654 -8.808 6.444 1.00 25.00 C ATOM 433 C GLY B 38 6.078 -8.677 7.025 1.00 25.00 C ATOM 434 O GLY B 38 6.964 -8.015 6.431 1.00 25.00 O ATOM 0 H GLY B 38 4.057 -8.224 4.498 1.00 25.00 H new ATOM 0 HA2 GLY B 38 4.064 -7.941 6.743 1.00 25.00 H new ATOM 0 HA3 GLY B 38 4.171 -9.686 6.874 1.00 25.00 H new ATOM 438 N SER B 39 6.379 -9.373 8.129 1.00 25.00 N ATOM 439 CA SER B 39 7.701 -9.307 8.710 1.00 25.00 C ATOM 440 C SER B 39 8.798 -9.807 7.772 1.00 25.00 C ATOM 441 O SER B 39 9.891 -9.270 7.808 1.00 25.00 O ATOM 442 CB SER B 39 7.720 -10.115 9.996 1.00 25.00 C ATOM 443 OG SER B 39 7.185 -11.395 9.778 1.00 25.00 O ATOM 0 H SER B 39 5.724 -9.978 8.624 1.00 25.00 H new ATOM 0 HA SER B 39 7.914 -8.256 8.907 1.00 25.00 H new ATOM 0 HB2 SER B 39 8.742 -10.199 10.365 1.00 25.00 H new ATOM 0 HB3 SER B 39 7.145 -9.600 10.765 1.00 25.00 H new ATOM 0 HG SER B 39 7.205 -11.905 10.615 1.00 25.00 H new ATOM 449 N HIS B 40 8.526 -10.812 6.951 1.00 25.00 N ATOM 450 CA HIS B 40 9.580 -11.386 6.081 1.00 25.00 C ATOM 451 C HIS B 40 10.100 -10.292 5.095 1.00 25.00 C ATOM 452 O HIS B 40 11.282 -10.279 4.752 1.00 25.00 O ATOM 453 CB HIS B 40 9.104 -12.646 5.323 1.00 25.00 C ATOM 454 CG HIS B 40 8.723 -13.802 6.212 1.00 25.00 C ATOM 455 ND1 HIS B 40 7.668 -14.671 5.923 1.00 25.00 N ATOM 456 CD2 HIS B 40 9.217 -14.243 7.406 1.00 25.00 C ATOM 457 CE1 HIS B 40 7.598 -15.568 6.877 1.00 25.00 C ATOM 458 NE2 HIS B 40 8.479 -15.313 7.794 1.00 25.00 N ATOM 0 H HIS B 40 7.609 -11.249 6.859 1.00 25.00 H new ATOM 0 HA HIS B 40 10.400 -11.712 6.721 1.00 25.00 H new ATOM 0 HB2 HIS B 40 8.246 -12.381 4.705 1.00 25.00 H new ATOM 0 HB3 HIS B 40 9.896 -12.969 4.647 1.00 25.00 H new ATOM 0 HD2 HIS B 40 10.049 -13.815 7.946 1.00 25.00 H new ATOM 0 HE1 HIS B 40 6.907 -16.398 6.896 1.00 25.00 H new ATOM 0 HE2 HIS B 40 8.597 -15.832 8.664 1.00 25.00 H new ATOM 467 N LEU B 41 9.193 -9.406 4.639 1.00 25.00 N ATOM 468 CA LEU B 41 9.549 -8.292 3.732 1.00 25.00 C ATOM 469 C LEU B 41 10.636 -7.448 4.394 1.00 25.00 C ATOM 470 O LEU B 41 11.676 -7.174 3.821 1.00 25.00 O ATOM 471 CB LEU B 41 8.318 -7.442 3.404 1.00 25.00 C ATOM 472 CG LEU B 41 8.407 -6.429 2.238 1.00 25.00 C ATOM 473 CD1 LEU B 41 6.991 -6.151 1.673 1.00 25.00 C ATOM 474 CD2 LEU B 41 9.112 -5.137 2.583 1.00 25.00 C ATOM 0 H LEU B 41 8.203 -9.439 4.884 1.00 25.00 H new ATOM 0 HA LEU B 41 9.925 -8.693 2.791 1.00 25.00 H new ATOM 0 HB2 LEU B 41 7.494 -8.122 3.189 1.00 25.00 H new ATOM 0 HB3 LEU B 41 8.049 -6.889 4.304 1.00 25.00 H new ATOM 0 HG LEU B 41 9.030 -6.897 1.476 1.00 25.00 H new ATOM 0 HD11 LEU B 41 7.060 -5.437 0.852 1.00 25.00 H new ATOM 0 HD12 LEU B 41 6.556 -7.081 1.309 1.00 25.00 H new ATOM 0 HD13 LEU B 41 6.360 -5.739 2.460 1.00 25.00 H new ATOM 0 HD21 LEU B 41 9.128 -4.487 1.708 1.00 25.00 H new ATOM 0 HD22 LEU B 41 8.582 -4.639 3.395 1.00 25.00 H new ATOM 0 HD23 LEU B 41 10.134 -5.352 2.894 1.00 25.00 H new ATOM 486 N VAL B 42 10.383 -7.049 5.635 1.00 25.00 N ATOM 487 CA VAL B 42 11.320 -6.197 6.344 1.00 25.00 C ATOM 488 C VAL B 42 12.581 -6.966 6.662 1.00 25.00 C ATOM 489 O VAL B 42 13.665 -6.424 6.563 1.00 25.00 O ATOM 490 CB VAL B 42 10.648 -5.636 7.652 1.00 25.00 C ATOM 491 CG1 VAL B 42 11.499 -4.628 8.296 1.00 25.00 C ATOM 492 CG2 VAL B 42 9.211 -5.077 7.343 1.00 25.00 C ATOM 0 H VAL B 42 9.547 -7.300 6.163 1.00 25.00 H new ATOM 0 HA VAL B 42 11.592 -5.352 5.712 1.00 25.00 H new ATOM 0 HB VAL B 42 10.537 -6.459 8.358 1.00 25.00 H new ATOM 0 HG11 VAL B 42 11.008 -4.259 9.197 1.00 25.00 H new ATOM 0 HG12 VAL B 42 12.456 -5.076 8.562 1.00 25.00 H new ATOM 0 HG13 VAL B 42 11.665 -3.799 7.608 1.00 25.00 H new ATOM 0 HG21 VAL B 42 8.764 -4.694 8.261 1.00 25.00 H new ATOM 0 HG22 VAL B 42 9.283 -4.272 6.611 1.00 25.00 H new ATOM 0 HG23 VAL B 42 8.588 -5.877 6.942 1.00 25.00 H new ATOM 502 N GLU B 43 12.423 -8.237 7.024 1.00 25.00 N ATOM 503 CA GLU B 43 13.539 -9.123 7.381 1.00 25.00 C ATOM 504 C GLU B 43 14.539 -9.246 6.253 1.00 25.00 C ATOM 505 O GLU B 43 15.726 -9.067 6.453 1.00 25.00 O ATOM 506 CB GLU B 43 12.951 -10.478 7.738 1.00 25.00 C ATOM 507 CG GLU B 43 13.911 -11.434 8.486 1.00 25.00 C ATOM 508 CD GLU B 43 13.255 -12.740 8.828 1.00 25.00 C ATOM 509 OE1 GLU B 43 12.059 -12.943 8.753 1.00 25.00 O ATOM 510 OE2 GLU B 43 14.097 -13.654 9.139 1.00 25.00 O ATOM 0 H GLU B 43 11.510 -8.689 7.080 1.00 25.00 H new ATOM 0 HA GLU B 43 14.085 -8.707 8.228 1.00 25.00 H new ATOM 0 HB2 GLU B 43 12.066 -10.322 8.354 1.00 25.00 H new ATOM 0 HB3 GLU B 43 12.619 -10.966 6.821 1.00 25.00 H new ATOM 0 HG2 GLU B 43 14.790 -11.621 7.868 1.00 25.00 H new ATOM 0 HG3 GLU B 43 14.260 -10.954 9.400 1.00 25.00 H new ATOM 518 N ALA B 44 14.042 -9.504 5.069 1.00 25.00 N ATOM 519 CA ALA B 44 14.910 -9.605 3.886 1.00 25.00 C ATOM 520 C ALA B 44 15.535 -8.254 3.538 1.00 25.00 C ATOM 521 O ALA B 44 16.700 -8.175 3.213 1.00 25.00 O ATOM 522 CB ALA B 44 14.055 -10.138 2.720 1.00 25.00 C ATOM 0 H ALA B 44 13.050 -9.650 4.883 1.00 25.00 H new ATOM 0 HA ALA B 44 15.737 -10.286 4.088 1.00 25.00 H new ATOM 0 HB1 ALA B 44 14.672 -10.224 1.826 1.00 25.00 H new ATOM 0 HB2 ALA B 44 13.655 -11.118 2.980 1.00 25.00 H new ATOM 0 HB3 ALA B 44 13.232 -9.449 2.528 1.00 25.00 H new ATOM 528 N LEU B 45 14.732 -7.166 3.585 1.00 25.00 N ATOM 529 CA LEU B 45 15.210 -5.795 3.298 1.00 25.00 C ATOM 530 C LEU B 45 16.321 -5.442 4.258 1.00 25.00 C ATOM 531 O LEU B 45 17.319 -4.827 3.913 1.00 25.00 O ATOM 532 CB LEU B 45 14.063 -4.798 3.508 1.00 25.00 C ATOM 533 CG LEU B 45 14.292 -3.332 3.041 1.00 25.00 C ATOM 534 CD1 LEU B 45 14.347 -3.154 1.556 1.00 25.00 C ATOM 535 CD2 LEU B 45 13.160 -2.467 3.621 1.00 25.00 C ATOM 0 H LEU B 45 13.741 -7.214 3.821 1.00 25.00 H new ATOM 0 HA LEU B 45 15.567 -5.750 2.269 1.00 25.00 H new ATOM 0 HB2 LEU B 45 13.184 -5.183 2.991 1.00 25.00 H new ATOM 0 HB3 LEU B 45 13.824 -4.779 4.571 1.00 25.00 H new ATOM 0 HG LEU B 45 15.273 -3.029 3.406 1.00 25.00 H new ATOM 0 HD11 LEU B 45 14.509 -2.102 1.321 1.00 25.00 H new ATOM 0 HD12 LEU B 45 15.166 -3.747 1.149 1.00 25.00 H new ATOM 0 HD13 LEU B 45 13.406 -3.483 1.115 1.00 25.00 H new ATOM 0 HD21 LEU B 45 13.296 -1.432 3.308 1.00 25.00 H new ATOM 0 HD22 LEU B 45 12.200 -2.832 3.257 1.00 25.00 H new ATOM 0 HD23 LEU B 45 13.180 -2.523 4.709 1.00 25.00 H new ATOM 547 N TYR B 46 16.184 -5.928 5.492 1.00 25.00 N ATOM 548 CA TYR B 46 17.196 -5.667 6.519 1.00 25.00 C ATOM 549 C TYR B 46 18.448 -6.423 6.154 1.00 25.00 C ATOM 550 O TYR B 46 19.523 -5.873 6.270 1.00 25.00 O ATOM 551 CB TYR B 46 16.766 -6.082 7.927 1.00 25.00 C ATOM 552 CG TYR B 46 17.868 -5.906 8.946 1.00 25.00 C ATOM 553 CD1 TYR B 46 18.825 -6.935 9.109 1.00 25.00 C ATOM 554 CD2 TYR B 46 17.973 -4.746 9.735 1.00 25.00 C ATOM 555 CE1 TYR B 46 19.897 -6.781 10.036 1.00 25.00 C ATOM 556 CE2 TYR B 46 19.061 -4.557 10.659 1.00 25.00 C ATOM 557 CZ TYR B 46 20.027 -5.588 10.813 1.00 25.00 C ATOM 558 OH TYR B 46 21.098 -5.476 11.672 1.00 25.00 O ATOM 0 H TYR B 46 15.396 -6.496 5.803 1.00 25.00 H new ATOM 0 HA TYR B 46 17.356 -4.589 6.545 1.00 25.00 H new ATOM 0 HB2 TYR B 46 15.900 -5.492 8.228 1.00 25.00 H new ATOM 0 HB3 TYR B 46 16.451 -7.125 7.914 1.00 25.00 H new ATOM 0 HD1 TYR B 46 18.743 -7.842 8.528 1.00 25.00 H new ATOM 0 HD2 TYR B 46 17.219 -3.978 9.645 1.00 25.00 H new ATOM 0 HE1 TYR B 46 20.620 -7.575 10.153 1.00 25.00 H new ATOM 0 HE2 TYR B 46 19.142 -3.643 11.228 1.00 25.00 H new ATOM 0 HH TYR B 46 21.058 -4.612 12.133 1.00 25.00 H new ATOM 568 N LEU B 47 18.358 -7.644 5.712 1.00 25.00 N ATOM 569 CA LEU B 47 19.549 -8.458 5.419 1.00 25.00 C ATOM 570 C LEU B 47 20.313 -7.929 4.193 1.00 25.00 C ATOM 571 O LEU B 47 21.511 -8.100 4.164 1.00 25.00 O ATOM 572 CB LEU B 47 19.160 -9.927 5.196 1.00 25.00 C ATOM 573 CG LEU B 47 18.572 -10.686 6.415 1.00 25.00 C ATOM 574 CD1 LEU B 47 17.905 -11.941 5.857 1.00 25.00 C ATOM 575 CD2 LEU B 47 19.638 -11.012 7.473 1.00 25.00 C ATOM 0 H LEU B 47 17.473 -8.120 5.539 1.00 25.00 H new ATOM 0 HA LEU B 47 20.208 -8.389 6.285 1.00 25.00 H new ATOM 0 HB2 LEU B 47 18.431 -9.967 4.387 1.00 25.00 H new ATOM 0 HB3 LEU B 47 20.044 -10.465 4.855 1.00 25.00 H new ATOM 0 HG LEU B 47 17.848 -10.065 6.942 1.00 25.00 H new ATOM 0 HD11 LEU B 47 17.472 -12.517 6.675 1.00 25.00 H new ATOM 0 HD12 LEU B 47 17.119 -11.655 5.158 1.00 25.00 H new ATOM 0 HD13 LEU B 47 18.648 -12.548 5.339 1.00 25.00 H new ATOM 0 HD21 LEU B 47 19.175 -11.543 8.305 1.00 25.00 H new ATOM 0 HD22 LEU B 47 20.412 -11.638 7.029 1.00 25.00 H new ATOM 0 HD23 LEU B 47 20.084 -10.087 7.837 1.00 25.00 H new ATOM 587 N VAL B 48 19.641 -7.366 3.206 1.00 25.00 N ATOM 588 CA VAL B 48 20.288 -6.910 1.984 1.00 25.00 C ATOM 589 C VAL B 48 20.801 -5.428 2.071 1.00 25.00 C ATOM 590 O VAL B 48 21.784 -5.078 1.473 1.00 25.00 O ATOM 591 CB VAL B 48 19.269 -7.128 0.794 1.00 25.00 C ATOM 592 CG1 VAL B 48 18.103 -6.229 0.863 1.00 25.00 C ATOM 593 CG2 VAL B 48 19.947 -6.986 -0.585 1.00 25.00 C ATOM 0 H VAL B 48 18.633 -7.211 3.226 1.00 25.00 H new ATOM 0 HA VAL B 48 21.192 -7.495 1.815 1.00 25.00 H new ATOM 0 HB VAL B 48 18.912 -8.152 0.909 1.00 25.00 H new ATOM 0 HG11 VAL B 48 17.441 -6.427 0.020 1.00 25.00 H new ATOM 0 HG12 VAL B 48 17.565 -6.402 1.795 1.00 25.00 H new ATOM 0 HG13 VAL B 48 18.440 -5.193 0.825 1.00 25.00 H new ATOM 0 HG21 VAL B 48 19.209 -7.144 -1.371 1.00 25.00 H new ATOM 0 HG22 VAL B 48 20.371 -5.986 -0.681 1.00 25.00 H new ATOM 0 HG23 VAL B 48 20.741 -7.727 -0.678 1.00 25.00 H new ATOM 603 N CYS B 49 20.093 -4.565 2.821 1.00 25.00 N ATOM 604 CA CYS B 49 20.438 -3.103 2.873 1.00 25.00 C ATOM 605 C CYS B 49 20.141 -2.402 4.192 1.00 25.00 C ATOM 606 O CYS B 49 20.218 -1.186 4.311 1.00 25.00 O ATOM 607 CB CYS B 49 19.698 -2.356 1.781 1.00 25.00 C ATOM 608 SG CYS B 49 20.559 -2.376 0.188 1.00 25.00 S ATOM 0 H CYS B 49 19.292 -4.831 3.394 1.00 25.00 H new ATOM 0 HA CYS B 49 21.520 -3.080 2.741 1.00 25.00 H new ATOM 0 HB2 CYS B 49 18.708 -2.795 1.657 1.00 25.00 H new ATOM 0 HB3 CYS B 49 19.551 -1.322 2.093 1.00 25.00 H new ATOM 613 N GLY B 50 19.748 -3.156 5.204 1.00 25.00 N ATOM 614 CA GLY B 50 19.315 -2.564 6.479 1.00 25.00 C ATOM 615 C GLY B 50 20.425 -2.048 7.376 1.00 25.00 C ATOM 616 O GLY B 50 20.227 -2.024 8.611 1.00 25.00 O ATOM 0 H GLY B 50 19.716 -4.175 5.178 1.00 25.00 H new ATOM 0 HA2 GLY B 50 18.635 -1.740 6.263 1.00 25.00 H new ATOM 0 HA3 GLY B 50 18.745 -3.312 7.031 1.00 25.00 H new ATOM 620 N GLU B 51 21.546 -1.579 6.806 1.00 25.00 N ATOM 621 CA GLU B 51 22.676 -1.080 7.600 1.00 25.00 C ATOM 622 C GLU B 51 22.316 0.117 8.534 1.00 25.00 C ATOM 623 O GLU B 51 22.830 0.206 9.607 1.00 25.00 O ATOM 624 CB GLU B 51 23.784 -0.685 6.622 1.00 25.00 C ATOM 625 CG GLU B 51 24.554 -1.859 5.957 1.00 25.00 C ATOM 626 CD GLU B 51 25.639 -2.412 6.836 1.00 25.00 C ATOM 627 OE1 GLU B 51 25.438 -2.959 7.877 1.00 25.00 O ATOM 628 OE2 GLU B 51 26.836 -2.239 6.354 1.00 25.00 O ATOM 0 H GLU B 51 21.693 -1.536 5.798 1.00 25.00 H new ATOM 0 HA GLU B 51 22.996 -1.875 8.274 1.00 25.00 H new ATOM 0 HB2 GLU B 51 23.345 -0.072 5.835 1.00 25.00 H new ATOM 0 HB3 GLU B 51 24.502 -0.059 7.151 1.00 25.00 H new ATOM 0 HG2 GLU B 51 23.852 -2.655 5.709 1.00 25.00 H new ATOM 0 HG3 GLU B 51 24.991 -1.516 5.019 1.00 25.00 H new ATOM 636 N GLN B 52 21.406 0.983 8.145 1.00 25.00 N ATOM 637 CA GLN B 52 21.028 2.123 8.974 1.00 25.00 C ATOM 638 C GLN B 52 20.105 1.783 10.164 1.00 25.00 C ATOM 639 O GLN B 52 20.025 2.576 11.092 1.00 25.00 O ATOM 640 CB GLN B 52 20.355 3.210 8.102 1.00 25.00 C ATOM 641 CG GLN B 52 21.216 3.682 6.872 1.00 25.00 C ATOM 642 CD GLN B 52 20.489 4.645 5.993 1.00 25.00 C ATOM 643 OE1 GLN B 52 19.415 5.120 6.318 1.00 25.00 O ATOM 644 NE2 GLN B 52 21.074 4.971 4.870 1.00 25.00 N ATOM 0 H GLN B 52 20.908 0.925 7.257 1.00 25.00 H new ATOM 0 HA GLN B 52 21.960 2.483 9.409 1.00 25.00 H new ATOM 0 HB2 GLN B 52 19.402 2.827 7.737 1.00 25.00 H new ATOM 0 HB3 GLN B 52 20.133 4.074 8.728 1.00 25.00 H new ATOM 0 HG2 GLN B 52 22.133 4.148 7.233 1.00 25.00 H new ATOM 0 HG3 GLN B 52 21.510 2.812 6.285 1.00 25.00 H new ATOM 0 HE21 GLN B 52 21.973 4.557 4.624 1.00 25.00 H new ATOM 0 HE22 GLN B 52 20.631 5.639 4.240 1.00 25.00 H new ATOM 653 N GLY B 53 19.460 0.637 10.109 1.00 25.00 N ATOM 654 CA GLY B 53 18.515 0.252 11.142 1.00 25.00 C ATOM 655 C GLY B 53 17.152 0.930 10.903 1.00 25.00 C ATOM 656 O GLY B 53 17.018 2.156 10.953 1.00 25.00 O ATOM 0 H GLY B 53 19.571 -0.047 9.360 1.00 25.00 H new ATOM 0 HA2 GLY B 53 18.394 -0.831 11.147 1.00 25.00 H new ATOM 0 HA3 GLY B 53 18.902 0.534 12.121 1.00 25.00 H new ATOM 660 N PHE B 54 16.138 0.113 10.658 1.00 25.00 N ATOM 661 CA PHE B 54 14.773 0.630 10.473 1.00 25.00 C ATOM 662 C PHE B 54 14.193 0.936 11.819 1.00 25.00 C ATOM 663 O PHE B 54 13.292 1.777 11.977 1.00 25.00 O ATOM 664 CB PHE B 54 13.889 -0.407 9.754 1.00 25.00 C ATOM 665 CG PHE B 54 14.510 -0.956 8.501 1.00 25.00 C ATOM 666 CD1 PHE B 54 15.191 -0.104 7.588 1.00 25.00 C ATOM 667 CD2 PHE B 54 14.433 -2.328 8.193 1.00 25.00 C ATOM 668 CE1 PHE B 54 15.801 -0.627 6.415 1.00 25.00 C ATOM 669 CE2 PHE B 54 15.018 -2.835 7.034 1.00 25.00 C ATOM 670 CZ PHE B 54 15.731 -1.974 6.166 1.00 25.00 C ATOM 0 H PHE B 54 16.223 -0.901 10.582 1.00 25.00 H new ATOM 0 HA PHE B 54 14.810 1.531 9.860 1.00 25.00 H new ATOM 0 HB2 PHE B 54 13.679 -1.230 10.437 1.00 25.00 H new ATOM 0 HB3 PHE B 54 12.932 0.053 9.505 1.00 25.00 H new ATOM 0 HD1 PHE B 54 15.246 0.956 7.789 1.00 25.00 H new ATOM 0 HD2 PHE B 54 13.914 -2.996 8.864 1.00 25.00 H new ATOM 0 HE1 PHE B 54 16.314 0.029 5.728 1.00 25.00 H new ATOM 0 HE2 PHE B 54 14.927 -3.885 6.798 1.00 25.00 H new ATOM 0 HZ PHE B 54 16.226 -2.382 5.297 1.00 25.00 H new