USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 SER N :NH3+ -154:sc= 0.109 (180deg=0.0125) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0703 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.0038) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0173) USER MOD Single : A 15 GLN : amide:sc= -0.0395 X(o=-0.039,f=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -109:sc=-0.00344 (180deg=-0.143) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -25.029 3.973 6.028 1.00 10.00 N ATOM 2 CA SER A 1 -23.870 3.081 5.718 1.00 10.00 C ATOM 3 C SER A 1 -22.547 3.807 5.998 1.00 10.00 C ATOM 4 O SER A 1 -22.480 5.022 5.973 1.00 10.00 O ATOM 5 CB SER A 1 -23.999 2.756 4.226 1.00 10.00 C ATOM 6 OG SER A 1 -24.058 3.966 3.478 1.00 10.00 O ATOM 0 H1 SER A 1 -25.860 3.393 6.265 1.00 10.00 H new ATOM 0 H2 SER A 1 -24.791 4.583 6.836 1.00 10.00 H new ATOM 0 H3 SER A 1 -25.244 4.564 5.199 1.00 10.00 H new ATOM 0 HA SER A 1 -23.873 2.180 6.331 1.00 10.00 H new ATOM 0 HB2 SER A 1 -23.150 2.156 3.899 1.00 10.00 H new ATOM 0 HB3 SER A 1 -24.896 2.163 4.049 1.00 10.00 H new ATOM 0 HG SER A 1 -24.139 3.757 2.524 1.00 10.00 H new ATOM 14 N GLY A 2 -21.496 3.069 6.257 1.00 10.00 N ATOM 15 CA GLY A 2 -20.173 3.712 6.533 1.00 10.00 C ATOM 16 C GLY A 2 -19.252 3.544 5.320 1.00 10.00 C ATOM 17 O GLY A 2 -18.060 3.346 5.464 1.00 10.00 O ATOM 0 H GLY A 2 -21.496 2.050 6.289 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -20.311 4.771 6.752 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -19.716 3.261 7.414 1.00 10.00 H new ATOM 21 N ASN A 3 -19.800 3.627 4.123 1.00 10.00 N ATOM 22 CA ASN A 3 -18.976 3.477 2.879 1.00 10.00 C ATOM 23 C ASN A 3 -18.241 2.126 2.863 1.00 10.00 C ATOM 24 O ASN A 3 -18.520 1.246 3.657 1.00 10.00 O ATOM 25 CB ASN A 3 -17.979 4.644 2.904 1.00 10.00 C ATOM 26 CG ASN A 3 -18.334 5.642 1.800 1.00 10.00 C ATOM 27 OD1 ASN A 3 -17.893 5.503 0.676 1.00 10.00 O ATOM 28 ND2 ASN A 3 -19.120 6.648 2.072 1.00 10.00 N ATOM 0 H ASN A 3 -20.793 3.794 3.958 1.00 10.00 H new ATOM 0 HA ASN A 3 -19.596 3.496 1.983 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -18.004 5.137 3.876 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -16.964 4.273 2.761 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -19.364 7.317 1.341 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -19.490 6.765 3.015 1.00 10.00 H new ATOM 35 N TYR A 4 -17.309 1.956 1.955 1.00 10.00 N ATOM 36 CA TYR A 4 -16.553 0.661 1.875 1.00 10.00 C ATOM 37 C TYR A 4 -15.286 0.809 1.011 1.00 10.00 C ATOM 38 O TYR A 4 -14.267 0.212 1.301 1.00 10.00 O ATOM 39 CB TYR A 4 -17.530 -0.352 1.256 1.00 10.00 C ATOM 40 CG TYR A 4 -17.900 0.054 -0.155 1.00 10.00 C ATOM 41 CD1 TYR A 4 -18.937 0.970 -0.373 1.00 10.00 C ATOM 42 CD2 TYR A 4 -17.206 -0.489 -1.245 1.00 10.00 C ATOM 43 CE1 TYR A 4 -19.278 1.343 -1.679 1.00 10.00 C ATOM 44 CE2 TYR A 4 -17.548 -0.114 -2.549 1.00 10.00 C ATOM 45 CZ TYR A 4 -18.583 0.801 -2.766 1.00 10.00 C ATOM 46 OH TYR A 4 -18.920 1.169 -4.052 1.00 10.00 O ATOM 0 H TYR A 4 -17.038 2.657 1.265 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.211 0.337 2.858 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -17.077 -1.343 1.247 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -18.429 -0.418 1.868 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -19.473 1.388 0.466 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.407 -1.197 -1.078 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -20.078 2.049 -1.847 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -17.012 -0.532 -3.389 1.00 10.00 H new ATOM 0 HH TYR A 4 -18.339 0.702 -4.689 1.00 10.00 H new ATOM 56 N VAL A 5 -15.337 1.592 -0.046 1.00 10.00 N ATOM 57 CA VAL A 5 -14.128 1.763 -0.916 1.00 10.00 C ATOM 58 C VAL A 5 -12.972 2.382 -0.111 1.00 10.00 C ATOM 59 O VAL A 5 -11.839 1.968 -0.245 1.00 10.00 O ATOM 60 CB VAL A 5 -14.569 2.680 -2.073 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.913 4.080 -1.552 1.00 10.00 C ATOM 62 CG2 VAL A 5 -13.436 2.785 -3.100 1.00 10.00 C ATOM 0 H VAL A 5 -16.160 2.117 -0.341 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.760 0.810 -1.296 1.00 10.00 H new ATOM 0 HB VAL A 5 -15.456 2.252 -2.539 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.222 4.712 -2.384 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -15.725 4.010 -0.829 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -14.036 4.515 -1.072 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -13.746 3.433 -3.919 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -12.550 3.203 -2.622 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -13.205 1.794 -3.490 1.00 10.00 H new ATOM 72 N LEU A 6 -13.251 3.347 0.740 1.00 10.00 N ATOM 73 CA LEU A 6 -12.160 3.961 1.566 1.00 10.00 C ATOM 74 C LEU A 6 -11.477 2.867 2.391 1.00 10.00 C ATOM 75 O LEU A 6 -10.267 2.841 2.528 1.00 10.00 O ATOM 76 CB LEU A 6 -12.862 4.974 2.478 1.00 10.00 C ATOM 77 CG LEU A 6 -11.817 5.820 3.213 1.00 10.00 C ATOM 78 CD1 LEU A 6 -12.239 7.292 3.189 1.00 10.00 C ATOM 79 CD2 LEU A 6 -11.708 5.349 4.666 1.00 10.00 C ATOM 0 H LEU A 6 -14.182 3.733 0.896 1.00 10.00 H new ATOM 0 HA LEU A 6 -11.392 4.442 0.960 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -13.515 5.617 1.888 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -13.493 4.453 3.198 1.00 10.00 H new ATOM 0 HG LEU A 6 -10.852 5.709 2.719 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -11.495 7.892 3.712 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -12.318 7.631 2.156 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -13.205 7.402 3.682 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -10.965 5.951 5.189 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -12.675 5.459 5.158 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -11.407 4.302 4.687 1.00 10.00 H new ATOM 91 N ASP A 7 -12.249 1.949 2.915 1.00 10.00 N ATOM 92 CA ASP A 7 -11.666 0.826 3.704 1.00 10.00 C ATOM 93 C ASP A 7 -10.852 -0.080 2.773 1.00 10.00 C ATOM 94 O ASP A 7 -9.836 -0.620 3.156 1.00 10.00 O ATOM 95 CB ASP A 7 -12.872 0.071 4.270 1.00 10.00 C ATOM 96 CG ASP A 7 -13.067 0.437 5.743 1.00 10.00 C ATOM 97 OD1 ASP A 7 -13.509 1.546 6.004 1.00 10.00 O ATOM 98 OD2 ASP A 7 -12.776 -0.397 6.582 1.00 10.00 O ATOM 0 H ASP A 7 -13.265 1.931 2.828 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.998 1.167 4.495 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.768 0.320 3.702 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.720 -1.004 4.170 1.00 10.00 H new ATOM 103 N LEU A 8 -11.301 -0.237 1.549 1.00 10.00 N ATOM 104 CA LEU A 8 -10.569 -1.099 0.566 1.00 10.00 C ATOM 105 C LEU A 8 -9.293 -0.404 0.071 1.00 10.00 C ATOM 106 O LEU A 8 -8.323 -1.060 -0.261 1.00 10.00 O ATOM 107 CB LEU A 8 -11.550 -1.308 -0.588 1.00 10.00 C ATOM 108 CG LEU A 8 -11.901 -2.794 -0.684 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.307 -3.024 -0.128 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.851 -3.239 -2.148 1.00 10.00 C ATOM 0 H LEU A 8 -12.149 0.198 1.187 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.253 -2.042 1.012 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.452 -0.718 -0.426 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.109 -0.965 -1.524 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.182 -3.374 -0.105 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.557 -4.083 -0.197 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.342 -2.710 0.915 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.026 -2.443 -0.706 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.101 -4.298 -2.215 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.568 -2.659 -2.729 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.848 -3.077 -2.543 1.00 10.00 H new ATOM 122 N ILE A 9 -9.280 0.912 0.029 1.00 10.00 N ATOM 123 CA ILE A 9 -8.049 1.642 -0.429 1.00 10.00 C ATOM 124 C ILE A 9 -6.827 1.121 0.341 1.00 10.00 C ATOM 125 O ILE A 9 -5.722 1.102 -0.166 1.00 10.00 O ATOM 126 CB ILE A 9 -8.306 3.123 -0.109 1.00 10.00 C ATOM 127 CG1 ILE A 9 -9.323 3.704 -1.104 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.998 3.918 -0.200 1.00 10.00 C ATOM 129 CD1 ILE A 9 -8.762 3.652 -2.529 1.00 10.00 C ATOM 0 H ILE A 9 -10.065 1.509 0.291 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.850 1.497 -1.491 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.703 3.197 0.904 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -10.255 3.141 -1.052 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.557 4.734 -0.835 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -7.192 4.966 0.029 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -6.279 3.518 0.515 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -6.592 3.836 -1.208 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -9.493 4.067 -3.223 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -7.842 4.235 -2.579 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -8.551 2.617 -2.799 1.00 10.00 H new ATOM 141 N TYR A 10 -7.038 0.683 1.561 1.00 10.00 N ATOM 142 CA TYR A 10 -5.915 0.133 2.386 1.00 10.00 C ATOM 143 C TYR A 10 -5.198 -0.990 1.614 1.00 10.00 C ATOM 144 O TYR A 10 -3.982 -1.065 1.602 1.00 10.00 O ATOM 145 CB TYR A 10 -6.592 -0.390 3.677 1.00 10.00 C ATOM 146 CG TYR A 10 -6.586 -1.909 3.736 1.00 10.00 C ATOM 147 CD1 TYR A 10 -5.505 -2.581 4.319 1.00 10.00 C ATOM 148 CD2 TYR A 10 -7.661 -2.642 3.214 1.00 10.00 C ATOM 149 CE1 TYR A 10 -5.498 -3.980 4.379 1.00 10.00 C ATOM 150 CE2 TYR A 10 -7.654 -4.040 3.274 1.00 10.00 C ATOM 151 CZ TYR A 10 -6.572 -4.709 3.857 1.00 10.00 C ATOM 152 OH TYR A 10 -6.564 -6.088 3.917 1.00 10.00 O ATOM 0 H TYR A 10 -7.947 0.683 2.023 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.151 0.875 2.618 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.074 0.011 4.548 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.619 -0.028 3.722 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -4.675 -2.020 4.723 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -8.497 -2.126 2.764 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -4.663 -4.497 4.829 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -8.483 -4.602 2.871 1.00 10.00 H new ATOM 0 HH TYR A 10 -7.384 -6.438 3.511 1.00 10.00 H new ATOM 162 N SER A 11 -5.944 -1.847 0.954 1.00 10.00 N ATOM 163 CA SER A 11 -5.317 -2.951 0.166 1.00 10.00 C ATOM 164 C SER A 11 -4.633 -2.359 -1.072 1.00 10.00 C ATOM 165 O SER A 11 -3.549 -2.763 -1.450 1.00 10.00 O ATOM 166 CB SER A 11 -6.476 -3.873 -0.230 1.00 10.00 C ATOM 167 OG SER A 11 -5.961 -5.129 -0.663 1.00 10.00 O ATOM 0 H SER A 11 -6.963 -1.826 0.929 1.00 10.00 H new ATOM 0 HA SER A 11 -4.557 -3.496 0.727 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.146 -4.016 0.618 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.063 -3.415 -1.026 1.00 10.00 H new ATOM 0 HG SER A 11 -6.703 -5.718 -0.914 1.00 10.00 H new ATOM 173 N LEU A 12 -5.256 -1.379 -1.686 1.00 10.00 N ATOM 174 CA LEU A 12 -4.646 -0.723 -2.881 1.00 10.00 C ATOM 175 C LEU A 12 -3.331 -0.049 -2.474 1.00 10.00 C ATOM 176 O LEU A 12 -2.348 -0.101 -3.187 1.00 10.00 O ATOM 177 CB LEU A 12 -5.673 0.325 -3.332 1.00 10.00 C ATOM 178 CG LEU A 12 -5.748 0.375 -4.864 1.00 10.00 C ATOM 179 CD1 LEU A 12 -4.382 0.755 -5.441 1.00 10.00 C ATOM 180 CD2 LEU A 12 -6.170 -0.994 -5.406 1.00 10.00 C ATOM 0 H LEU A 12 -6.164 -1.006 -1.407 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.419 -1.430 -3.679 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.653 0.083 -2.921 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -5.397 1.305 -2.943 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.483 1.124 -5.159 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -4.443 0.788 -6.529 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -4.087 1.734 -5.064 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -3.642 0.013 -5.142 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -6.222 -0.954 -6.494 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -5.440 -1.745 -5.105 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -7.149 -1.258 -5.005 1.00 10.00 H new ATOM 192 N HIS A 13 -3.316 0.569 -1.321 1.00 10.00 N ATOM 193 CA HIS A 13 -2.073 1.242 -0.838 1.00 10.00 C ATOM 194 C HIS A 13 -1.007 0.202 -0.479 1.00 10.00 C ATOM 195 O HIS A 13 0.172 0.419 -0.686 1.00 10.00 O ATOM 196 CB HIS A 13 -2.487 2.033 0.405 1.00 10.00 C ATOM 197 CG HIS A 13 -1.546 3.193 0.578 1.00 10.00 C ATOM 198 ND1 HIS A 13 -1.795 4.436 0.019 1.00 10.00 N ATOM 199 CD2 HIS A 13 -0.341 3.306 1.224 1.00 10.00 C ATOM 200 CE1 HIS A 13 -0.759 5.236 0.333 1.00 10.00 C ATOM 201 NE2 HIS A 13 0.156 4.596 1.068 1.00 10.00 N ATOM 0 H HIS A 13 -4.115 0.637 -0.691 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.643 1.889 -1.602 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.511 2.391 0.301 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.461 1.392 1.286 1.00 10.00 H new ATOM 0 HD2 HIS A 13 0.148 2.513 1.771 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -0.677 6.269 0.028 1.00 10.00 H new ATOM 0 HE2 HIS A 13 1.030 4.972 1.435 1.00 10.00 H new ATOM 209 N LYS A 14 -1.408 -0.933 0.048 1.00 10.00 N ATOM 210 CA LYS A 14 -0.404 -1.983 0.399 1.00 10.00 C ATOM 211 C LYS A 14 0.328 -2.440 -0.866 1.00 10.00 C ATOM 212 O LYS A 14 1.477 -2.835 -0.817 1.00 10.00 O ATOM 213 CB LYS A 14 -1.200 -3.139 1.019 1.00 10.00 C ATOM 214 CG LYS A 14 -0.240 -4.167 1.642 1.00 10.00 C ATOM 215 CD LYS A 14 0.912 -3.445 2.354 1.00 10.00 C ATOM 216 CE LYS A 14 1.788 -4.463 3.090 1.00 10.00 C ATOM 217 NZ LYS A 14 3.060 -3.738 3.381 1.00 10.00 N ATOM 0 H LYS A 14 -2.379 -1.174 0.248 1.00 10.00 H new ATOM 0 HA LYS A 14 0.350 -1.613 1.094 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -1.879 -2.756 1.781 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.814 -3.618 0.256 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -0.778 -4.797 2.350 1.00 10.00 H new ATOM 0 HG3 LYS A 14 0.155 -4.824 0.867 1.00 10.00 H new ATOM 0 HD2 LYS A 14 1.511 -2.893 1.629 1.00 10.00 H new ATOM 0 HD3 LYS A 14 0.515 -2.716 3.060 1.00 10.00 H new ATOM 0 HE2 LYS A 14 1.310 -4.805 4.008 1.00 10.00 H new ATOM 0 HE3 LYS A 14 1.968 -5.346 2.476 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 3.693 -4.354 3.930 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 3.522 -3.475 2.487 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 2.852 -2.879 3.929 1.00 10.00 H new ATOM 231 N GLN A 15 -0.327 -2.362 -1.998 1.00 10.00 N ATOM 232 CA GLN A 15 0.330 -2.759 -3.280 1.00 10.00 C ATOM 233 C GLN A 15 1.547 -1.859 -3.517 1.00 10.00 C ATOM 234 O GLN A 15 2.598 -2.310 -3.934 1.00 10.00 O ATOM 235 CB GLN A 15 -0.736 -2.537 -4.358 1.00 10.00 C ATOM 236 CG GLN A 15 -0.240 -3.082 -5.700 1.00 10.00 C ATOM 237 CD GLN A 15 -0.752 -2.187 -6.831 1.00 10.00 C ATOM 238 OE1 GLN A 15 -1.554 -2.610 -7.640 1.00 10.00 O ATOM 239 NE2 GLN A 15 -0.319 -0.959 -6.923 1.00 10.00 N ATOM 0 H GLN A 15 -1.290 -2.040 -2.089 1.00 10.00 H new ATOM 0 HA GLN A 15 0.682 -3.790 -3.280 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.663 -3.035 -4.073 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.960 -1.474 -4.447 1.00 10.00 H new ATOM 0 HG2 GLN A 15 0.849 -3.115 -5.712 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -0.591 -4.104 -5.842 1.00 10.00 H new ATOM 0 HE21 GLN A 15 0.354 -0.603 -6.244 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -0.654 -0.355 -7.674 1.00 10.00 H new ATOM 248 N ILE A 16 1.409 -0.591 -3.220 1.00 10.00 N ATOM 249 CA ILE A 16 2.549 0.361 -3.385 1.00 10.00 C ATOM 250 C ILE A 16 3.568 0.123 -2.264 1.00 10.00 C ATOM 251 O ILE A 16 4.763 0.184 -2.472 1.00 10.00 O ATOM 252 CB ILE A 16 1.926 1.762 -3.276 1.00 10.00 C ATOM 253 CG1 ILE A 16 1.030 2.019 -4.494 1.00 10.00 C ATOM 254 CG2 ILE A 16 3.028 2.826 -3.228 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.365 2.439 -4.025 1.00 10.00 C ATOM 0 H ILE A 16 0.548 -0.172 -2.868 1.00 10.00 H new ATOM 0 HA ILE A 16 3.072 0.237 -4.333 1.00 10.00 H new ATOM 0 HB ILE A 16 1.334 1.816 -2.362 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.464 2.799 -5.120 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.964 1.119 -5.106 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.576 3.815 -3.151 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.666 2.650 -2.362 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.627 2.771 -4.137 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.001 2.621 -4.892 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -0.799 1.645 -3.417 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.290 3.350 -3.432 1.00 10.00 H new ATOM 267 N ASN A 17 3.090 -0.163 -1.079 1.00 10.00 N ATOM 268 CA ASN A 17 4.005 -0.428 0.076 1.00 10.00 C ATOM 269 C ASN A 17 4.817 -1.705 -0.173 1.00 10.00 C ATOM 270 O ASN A 17 5.995 -1.766 0.114 1.00 10.00 O ATOM 271 CB ASN A 17 3.080 -0.616 1.279 1.00 10.00 C ATOM 272 CG ASN A 17 3.716 0.010 2.521 1.00 10.00 C ATOM 273 OD1 ASN A 17 4.516 -0.617 3.186 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.393 1.227 2.866 1.00 10.00 N ATOM 0 H ASN A 17 2.096 -0.225 -0.859 1.00 10.00 H new ATOM 0 HA ASN A 17 4.719 0.381 0.229 1.00 10.00 H new ATOM 0 HB2 ASN A 17 2.113 -0.154 1.082 1.00 10.00 H new ATOM 0 HB3 ASN A 17 2.898 -1.677 1.448 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.812 1.651 3.694 1.00 10.00 H new ATOM 0 HD22 ASN A 17 2.721 1.754 2.308 1.00 10.00 H new ATOM 281 N ARG A 18 4.186 -2.725 -0.706 1.00 10.00 N ATOM 282 CA ARG A 18 4.909 -4.008 -0.983 1.00 10.00 C ATOM 283 C ARG A 18 6.075 -3.767 -1.954 1.00 10.00 C ATOM 284 O ARG A 18 7.152 -4.305 -1.787 1.00 10.00 O ATOM 285 CB ARG A 18 3.863 -4.930 -1.617 1.00 10.00 C ATOM 286 CG ARG A 18 3.018 -5.581 -0.515 1.00 10.00 C ATOM 287 CD ARG A 18 3.510 -7.011 -0.265 1.00 10.00 C ATOM 288 NE ARG A 18 2.536 -7.888 -0.977 1.00 10.00 N ATOM 289 CZ ARG A 18 2.741 -8.217 -2.227 1.00 10.00 C ATOM 290 NH1 ARG A 18 2.406 -7.390 -3.182 1.00 10.00 N ATOM 291 NH2 ARG A 18 3.275 -9.373 -2.518 1.00 10.00 N ATOM 0 H ARG A 18 3.199 -2.724 -0.962 1.00 10.00 H new ATOM 0 HA ARG A 18 5.336 -4.440 -0.078 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.223 -4.361 -2.292 1.00 10.00 H new ATOM 0 HB3 ARG A 18 4.354 -5.698 -2.214 1.00 10.00 H new ATOM 0 HG2 ARG A 18 3.087 -4.997 0.403 1.00 10.00 H new ATOM 0 HG3 ARG A 18 1.968 -5.593 -0.807 1.00 10.00 H new ATOM 0 HD2 ARG A 18 4.521 -7.153 -0.648 1.00 10.00 H new ATOM 0 HD3 ARG A 18 3.538 -7.237 0.801 1.00 10.00 H new ATOM 0 HE ARG A 18 1.709 -8.232 -0.489 1.00 10.00 H new ATOM 0 HH11 ARG A 18 1.985 -6.490 -2.953 1.00 10.00 H new ATOM 0 HH12 ARG A 18 2.565 -7.645 -4.157 1.00 10.00 H new ATOM 0 HH21 ARG A 18 3.532 -10.019 -1.771 1.00 10.00 H new ATOM 0 HH22 ARG A 18 3.435 -9.630 -3.492 1.00 10.00 H new ATOM 305 N GLY A 19 5.870 -2.951 -2.961 1.00 10.00 N ATOM 306 CA GLY A 19 6.968 -2.662 -3.933 1.00 10.00 C ATOM 307 C GLY A 19 7.896 -1.579 -3.362 1.00 10.00 C ATOM 308 O GLY A 19 9.017 -1.423 -3.803 1.00 10.00 O ATOM 0 H GLY A 19 4.989 -2.473 -3.150 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.535 -3.570 -4.136 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.548 -2.330 -4.882 1.00 10.00 H new ATOM 312 N LEU A 20 7.434 -0.829 -2.389 1.00 10.00 N ATOM 313 CA LEU A 20 8.282 0.246 -1.788 1.00 10.00 C ATOM 314 C LEU A 20 9.179 -0.328 -0.683 1.00 10.00 C ATOM 315 O LEU A 20 10.328 0.050 -0.549 1.00 10.00 O ATOM 316 CB LEU A 20 7.277 1.254 -1.212 1.00 10.00 C ATOM 317 CG LEU A 20 7.995 2.275 -0.323 1.00 10.00 C ATOM 318 CD1 LEU A 20 9.074 3.002 -1.132 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.979 3.295 0.198 1.00 10.00 C ATOM 0 H LEU A 20 6.502 -0.917 -1.985 1.00 10.00 H new ATOM 0 HA LEU A 20 8.951 0.704 -2.516 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.762 1.768 -2.024 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.517 0.729 -0.633 1.00 10.00 H new ATOM 0 HG LEU A 20 8.462 1.757 0.515 1.00 10.00 H new ATOM 0 HD11 LEU A 20 9.581 3.726 -0.494 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.798 2.278 -1.505 1.00 10.00 H new ATOM 0 HD13 LEU A 20 8.612 3.519 -1.973 1.00 10.00 H new ATOM 0 HD21 LEU A 20 7.486 4.023 0.831 1.00 10.00 H new ATOM 0 HD22 LEU A 20 6.514 3.808 -0.644 1.00 10.00 H new ATOM 0 HD23 LEU A 20 6.213 2.781 0.778 1.00 10.00 H new ATOM 331 N LYS A 21 8.660 -1.231 0.109 1.00 10.00 N ATOM 332 CA LYS A 21 9.478 -1.825 1.215 1.00 10.00 C ATOM 333 C LYS A 21 10.680 -2.605 0.661 1.00 10.00 C ATOM 334 O LYS A 21 11.716 -2.672 1.291 1.00 10.00 O ATOM 335 CB LYS A 21 8.526 -2.745 1.998 1.00 10.00 C ATOM 336 CG LYS A 21 8.053 -3.914 1.121 1.00 10.00 C ATOM 337 CD LYS A 21 8.708 -5.212 1.601 1.00 10.00 C ATOM 338 CE LYS A 21 7.921 -6.417 1.069 1.00 10.00 C ATOM 339 NZ LYS A 21 6.746 -6.569 1.984 1.00 10.00 N ATOM 0 H LYS A 21 7.706 -1.584 0.040 1.00 10.00 H new ATOM 0 HA LYS A 21 9.895 -1.051 1.859 1.00 10.00 H new ATOM 0 HB2 LYS A 21 9.032 -3.130 2.883 1.00 10.00 H new ATOM 0 HB3 LYS A 21 7.665 -2.174 2.346 1.00 10.00 H new ATOM 0 HG2 LYS A 21 6.968 -4.003 1.169 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.311 -3.728 0.079 1.00 10.00 H new ATOM 0 HD2 LYS A 21 9.741 -5.259 1.255 1.00 10.00 H new ATOM 0 HD3 LYS A 21 8.735 -5.236 2.690 1.00 10.00 H new ATOM 0 HE2 LYS A 21 7.598 -6.251 0.041 1.00 10.00 H new ATOM 0 HE3 LYS A 21 8.536 -7.317 1.068 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 6.870 -7.419 2.570 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 6.674 -5.733 2.598 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 5.877 -6.661 1.420 1.00 10.00 H new ATOM 353 N LYS A 22 10.561 -3.174 -0.512 1.00 10.00 N ATOM 354 CA LYS A 22 11.715 -3.931 -1.096 1.00 10.00 C ATOM 355 C LYS A 22 12.801 -2.957 -1.580 1.00 10.00 C ATOM 356 O LYS A 22 13.960 -3.312 -1.673 1.00 10.00 O ATOM 357 CB LYS A 22 11.138 -4.747 -2.263 1.00 10.00 C ATOM 358 CG LYS A 22 10.696 -3.815 -3.399 1.00 10.00 C ATOM 359 CD LYS A 22 11.766 -3.794 -4.497 1.00 10.00 C ATOM 360 CE LYS A 22 11.201 -4.411 -5.782 1.00 10.00 C ATOM 361 NZ LYS A 22 11.300 -3.334 -6.811 1.00 10.00 N ATOM 0 H LYS A 22 9.721 -3.149 -1.089 1.00 10.00 H new ATOM 0 HA LYS A 22 12.186 -4.583 -0.361 1.00 10.00 H new ATOM 0 HB2 LYS A 22 11.887 -5.449 -2.630 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.290 -5.338 -1.918 1.00 10.00 H new ATOM 0 HG2 LYS A 22 9.745 -4.154 -3.811 1.00 10.00 H new ATOM 0 HG3 LYS A 22 10.536 -2.808 -3.014 1.00 10.00 H new ATOM 0 HD2 LYS A 22 12.088 -2.770 -4.685 1.00 10.00 H new ATOM 0 HD3 LYS A 22 12.646 -4.350 -4.172 1.00 10.00 H new ATOM 0 HE2 LYS A 22 11.770 -5.292 -6.079 1.00 10.00 H new ATOM 0 HE3 LYS A 22 10.168 -4.730 -5.644 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 10.931 -3.685 -7.718 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 10.743 -2.510 -6.506 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 12.295 -3.055 -6.927 1.00 10.00 H new ATOM 375 N ILE A 23 12.437 -1.731 -1.872 1.00 10.00 N ATOM 376 CA ILE A 23 13.452 -0.731 -2.330 1.00 10.00 C ATOM 377 C ILE A 23 14.339 -0.327 -1.148 1.00 10.00 C ATOM 378 O ILE A 23 15.530 -0.132 -1.292 1.00 10.00 O ATOM 379 CB ILE A 23 12.645 0.469 -2.849 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.859 0.057 -4.099 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.595 1.617 -3.209 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.807 1.122 -4.420 1.00 10.00 C ATOM 0 H ILE A 23 11.481 -1.380 -1.813 1.00 10.00 H new ATOM 0 HA ILE A 23 14.107 -1.126 -3.106 1.00 10.00 H new ATOM 0 HB ILE A 23 11.955 0.797 -2.072 1.00 10.00 H new ATOM 0 HG12 ILE A 23 12.537 -0.064 -4.944 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.377 -0.907 -3.936 1.00 10.00 H new ATOM 0 HG21 ILE A 23 13.018 2.465 -3.576 1.00 10.00 H new ATOM 0 HG22 ILE A 23 14.156 1.916 -2.324 1.00 10.00 H new ATOM 0 HG23 ILE A 23 14.288 1.287 -3.983 1.00 10.00 H new ATOM 0 HD11 ILE A 23 10.250 0.827 -5.309 1.00 10.00 H new ATOM 0 HD12 ILE A 23 10.121 1.222 -3.578 1.00 10.00 H new ATOM 0 HD13 ILE A 23 11.300 2.077 -4.601 1.00 10.00 H new ATOM 394 N VAL A 24 13.767 -0.222 0.022 1.00 10.00 N ATOM 395 CA VAL A 24 14.568 0.145 1.230 1.00 10.00 C ATOM 396 C VAL A 24 15.155 -1.125 1.862 1.00 10.00 C ATOM 397 O VAL A 24 16.208 -1.096 2.470 1.00 10.00 O ATOM 398 CB VAL A 24 13.575 0.826 2.182 1.00 10.00 C ATOM 399 CG1 VAL A 24 14.225 1.032 3.555 1.00 10.00 C ATOM 400 CG2 VAL A 24 13.169 2.188 1.610 1.00 10.00 C ATOM 0 H VAL A 24 12.774 -0.375 0.195 1.00 10.00 H new ATOM 0 HA VAL A 24 15.405 0.803 0.996 1.00 10.00 H new ATOM 0 HB VAL A 24 12.694 0.193 2.289 1.00 10.00 H new ATOM 0 HG11 VAL A 24 13.514 1.516 4.225 1.00 10.00 H new ATOM 0 HG12 VAL A 24 14.515 0.066 3.969 1.00 10.00 H new ATOM 0 HG13 VAL A 24 15.109 1.661 3.448 1.00 10.00 H new ATOM 0 HG21 VAL A 24 12.464 2.671 2.286 1.00 10.00 H new ATOM 0 HG22 VAL A 24 14.054 2.815 1.500 1.00 10.00 H new ATOM 0 HG23 VAL A 24 12.700 2.048 0.636 1.00 10.00 H new ATOM 410 N LEU A 25 14.476 -2.234 1.714 1.00 10.00 N ATOM 411 CA LEU A 25 14.976 -3.518 2.292 1.00 10.00 C ATOM 412 C LEU A 25 16.143 -4.067 1.457 1.00 10.00 C ATOM 413 O LEU A 25 17.135 -4.522 1.994 1.00 10.00 O ATOM 414 CB LEU A 25 13.772 -4.468 2.239 1.00 10.00 C ATOM 415 CG LEU A 25 14.197 -5.887 2.626 1.00 10.00 C ATOM 416 CD1 LEU A 25 14.570 -5.930 4.111 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.039 -6.853 2.368 1.00 10.00 C ATOM 0 H LEU A 25 13.590 -2.305 1.214 1.00 10.00 H new ATOM 0 HA LEU A 25 15.354 -3.395 3.307 1.00 10.00 H new ATOM 0 HB2 LEU A 25 12.993 -4.117 2.916 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.345 -4.470 1.236 1.00 10.00 H new ATOM 0 HG LEU A 25 15.060 -6.179 2.028 1.00 10.00 H new ATOM 0 HD11 LEU A 25 14.872 -6.942 4.381 1.00 10.00 H new ATOM 0 HD12 LEU A 25 15.395 -5.243 4.299 1.00 10.00 H new ATOM 0 HD13 LEU A 25 13.709 -5.636 4.711 1.00 10.00 H new ATOM 0 HD21 LEU A 25 13.340 -7.864 2.643 1.00 10.00 H new ATOM 0 HD22 LEU A 25 12.177 -6.556 2.966 1.00 10.00 H new ATOM 0 HD23 LEU A 25 12.773 -6.829 1.311 1.00 10.00 H new ATOM 429 N GLY A 26 16.032 -4.034 0.149 1.00 10.00 N ATOM 430 CA GLY A 26 17.135 -4.561 -0.710 1.00 10.00 C ATOM 431 C GLY A 26 17.197 -3.780 -2.024 1.00 10.00 C ATOM 432 O GLY A 26 16.543 -4.123 -2.992 1.00 10.00 O ATOM 0 H GLY A 26 15.227 -3.666 -0.357 1.00 10.00 H new ATOM 0 HA2 GLY A 26 18.086 -4.480 -0.184 1.00 10.00 H new ATOM 0 HA3 GLY A 26 16.973 -5.619 -0.914 1.00 10.00 H new ATOM 436 N TRP A 27 17.986 -2.735 -2.068 1.00 10.00 N ATOM 437 CA TRP A 27 18.103 -1.930 -3.325 1.00 10.00 C ATOM 438 C TRP A 27 19.287 -2.425 -4.170 1.00 10.00 C ATOM 439 O TRP A 27 20.036 -3.293 -3.759 1.00 10.00 O ATOM 440 CB TRP A 27 18.321 -0.476 -2.869 1.00 10.00 C ATOM 441 CG TRP A 27 19.674 -0.321 -2.238 1.00 10.00 C ATOM 442 CD1 TRP A 27 20.833 -0.139 -2.915 1.00 10.00 C ATOM 443 CD2 TRP A 27 20.024 -0.327 -0.824 1.00 10.00 C ATOM 444 NE1 TRP A 27 21.871 -0.039 -2.005 1.00 10.00 N ATOM 445 CE2 TRP A 27 21.422 -0.148 -0.704 1.00 10.00 C ATOM 446 CE3 TRP A 27 19.270 -0.472 0.355 1.00 10.00 C ATOM 447 CZ2 TRP A 27 22.050 -0.112 0.541 1.00 10.00 C ATOM 448 CZ3 TRP A 27 19.899 -0.436 1.610 1.00 10.00 C ATOM 449 CH2 TRP A 27 21.287 -0.257 1.703 1.00 10.00 C ATOM 0 H TRP A 27 18.554 -2.404 -1.288 1.00 10.00 H new ATOM 0 HA TRP A 27 17.214 -2.020 -3.949 1.00 10.00 H new ATOM 0 HB2 TRP A 27 18.232 0.196 -3.722 1.00 10.00 H new ATOM 0 HB3 TRP A 27 17.546 -0.192 -2.157 1.00 10.00 H new ATOM 0 HD1 TRP A 27 20.931 -0.081 -3.989 1.00 10.00 H new ATOM 0 HE1 TRP A 27 22.848 0.098 -2.264 1.00 10.00 H new ATOM 0 HE3 TRP A 27 18.201 -0.612 0.294 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 23.119 0.027 0.607 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 19.311 -0.547 2.509 1.00 10.00 H new ATOM 0 HH2 TRP A 27 21.765 -0.231 2.671 1.00 10.00 H new ATOM 460 N ALA A 28 19.458 -1.875 -5.347 1.00 10.00 N ATOM 461 CA ALA A 28 20.592 -2.304 -6.223 1.00 10.00 C ATOM 462 C ALA A 28 21.574 -1.144 -6.425 1.00 10.00 C ATOM 463 O ALA A 28 21.131 -0.070 -6.804 1.00 10.00 O ATOM 464 CB ALA A 28 19.940 -2.701 -7.550 1.00 10.00 C ATOM 465 OXT ALA A 28 22.755 -1.348 -6.194 1.00 10.00 O ATOM 0 H ALA A 28 18.861 -1.147 -5.739 1.00 10.00 H new ATOM 0 HA ALA A 28 21.162 -3.126 -5.790 1.00 10.00 H new ATOM 0 HB1 ALA A 28 20.709 -3.029 -8.249 1.00 10.00 H new ATOM 0 HB2 ALA A 28 19.234 -3.514 -7.380 1.00 10.00 H new ATOM 0 HB3 ALA A 28 19.412 -1.843 -7.967 1.00 10.00 H new TER 471 ALA A 28