USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 217 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.124) USER MOD Single : A 2 TYR OH : rot 62:sc= -0.0503 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HE2:sc= -8.2! C(o=-8.2!,f=-12!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= -0.882 (180deg=-2.54!) USER MOD Single : A 12 SER OG : rot 51:sc= 0.474 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.013 K(o=-0.013,f=-0.75) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.03 K(o=-1,f=-2.3!) USER MOD Single : A 31 ASN : amide:sc= -0.454 K(o=-0.45,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 7.935 2.642 -12.953 1.00 0.00 N ATOM 2 CA LYS A 1 8.000 3.681 -11.929 1.00 0.00 C ATOM 3 C LYS A 1 6.951 3.458 -10.865 1.00 0.00 C ATOM 4 O LYS A 1 5.777 3.805 -11.021 1.00 0.00 O ATOM 5 CB LYS A 1 7.829 5.074 -12.594 1.00 0.00 C ATOM 6 CG LYS A 1 8.805 6.144 -12.045 1.00 0.00 C ATOM 7 CD LYS A 1 8.700 7.517 -12.715 1.00 0.00 C ATOM 8 CE LYS A 1 9.478 7.498 -14.037 1.00 0.00 C ATOM 9 NZ LYS A 1 8.533 7.360 -15.160 1.00 0.00 N ATOM 0 H1 LYS A 1 8.665 2.817 -13.672 1.00 0.00 H new ATOM 0 H2 LYS A 1 8.096 1.713 -12.515 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.997 2.655 -13.402 1.00 0.00 H new ATOM 0 HA LYS A 1 8.974 3.638 -11.441 1.00 0.00 H new ATOM 0 HB2 LYS A 1 7.978 4.975 -13.669 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.805 5.416 -12.444 1.00 0.00 H new ATOM 0 HG2 LYS A 1 8.627 6.263 -10.976 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.825 5.777 -12.159 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.655 7.766 -12.899 1.00 0.00 H new ATOM 0 HD3 LYS A 1 9.100 8.287 -12.056 1.00 0.00 H new ATOM 0 HE2 LYS A 1 10.056 8.416 -14.145 1.00 0.00 H new ATOM 0 HE3 LYS A 1 10.188 6.671 -14.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 9.020 6.933 -15.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.739 6.752 -14.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.172 8.298 -15.427 1.00 0.00 H new ATOM 25 N TYR A 2 7.367 2.874 -9.756 1.00 0.00 N ATOM 26 CA TYR A 2 6.472 2.603 -8.634 1.00 0.00 C ATOM 27 C TYR A 2 6.121 3.876 -7.900 1.00 0.00 C ATOM 28 O TYR A 2 6.658 4.954 -8.170 1.00 0.00 O ATOM 29 CB TYR A 2 7.137 1.629 -7.619 1.00 0.00 C ATOM 30 CG TYR A 2 6.204 0.854 -6.681 1.00 0.00 C ATOM 31 CD1 TYR A 2 5.091 0.174 -7.183 1.00 0.00 C ATOM 32 CD2 TYR A 2 6.475 0.818 -5.309 1.00 0.00 C ATOM 33 CE1 TYR A 2 4.260 -0.538 -6.320 1.00 0.00 C ATOM 34 CE2 TYR A 2 5.643 0.107 -4.450 1.00 0.00 C ATOM 35 CZ TYR A 2 4.536 -0.570 -4.956 1.00 0.00 C ATOM 36 OH TYR A 2 3.718 -1.268 -4.113 1.00 0.00 O ATOM 0 H TYR A 2 8.330 2.573 -9.603 1.00 0.00 H new ATOM 0 HA TYR A 2 5.569 2.154 -9.047 1.00 0.00 H new ATOM 0 HB2 TYR A 2 7.728 0.906 -8.181 1.00 0.00 H new ATOM 0 HB3 TYR A 2 7.833 2.202 -7.006 1.00 0.00 H new ATOM 0 HD1 TYR A 2 4.875 0.200 -8.241 1.00 0.00 H new ATOM 0 HD2 TYR A 2 7.332 1.344 -4.916 1.00 0.00 H new ATOM 0 HE1 TYR A 2 3.402 -1.065 -6.710 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.855 0.080 -3.391 1.00 0.00 H new ATOM 0 HH TYR A 2 3.730 -2.217 -4.357 1.00 0.00 H new ATOM 46 N TYR A 3 5.201 3.768 -6.959 1.00 0.00 N ATOM 47 CA TYR A 3 4.827 4.889 -6.101 1.00 0.00 C ATOM 48 C TYR A 3 4.403 4.405 -4.735 1.00 0.00 C ATOM 49 O TYR A 3 4.318 3.202 -4.466 1.00 0.00 O ATOM 50 CB TYR A 3 3.643 5.692 -6.718 1.00 0.00 C ATOM 51 CG TYR A 3 3.999 6.814 -7.700 1.00 0.00 C ATOM 52 CD1 TYR A 3 4.770 7.906 -7.285 1.00 0.00 C ATOM 53 CD2 TYR A 3 3.555 6.752 -9.025 1.00 0.00 C ATOM 54 CE1 TYR A 3 5.086 8.922 -8.184 1.00 0.00 C ATOM 55 CE2 TYR A 3 3.869 7.771 -9.920 1.00 0.00 C ATOM 56 CZ TYR A 3 4.637 8.854 -9.500 1.00 0.00 C ATOM 57 OH TYR A 3 4.946 9.854 -10.378 1.00 0.00 O ATOM 0 H TYR A 3 4.691 2.906 -6.764 1.00 0.00 H new ATOM 0 HA TYR A 3 5.705 5.530 -6.013 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.988 4.988 -7.231 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.067 6.127 -5.901 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.121 7.961 -6.265 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.966 5.909 -9.355 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.680 9.764 -7.860 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.517 7.722 -10.940 1.00 0.00 H new ATOM 0 HH TYR A 3 4.557 9.652 -11.254 1.00 0.00 H new ATOM 67 N GLY A 4 4.125 5.338 -3.843 1.00 0.00 N ATOM 68 CA GLY A 4 3.624 5.013 -2.511 1.00 0.00 C ATOM 69 C GLY A 4 2.174 4.591 -2.560 1.00 0.00 C ATOM 70 O GLY A 4 1.395 5.024 -3.412 1.00 0.00 O ATOM 0 H GLY A 4 4.238 6.337 -4.015 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.224 4.212 -2.079 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.731 5.879 -1.858 1.00 0.00 H new ATOM 74 N ASN A 5 1.788 3.739 -1.626 1.00 0.00 N ATOM 75 CA ASN A 5 0.403 3.294 -1.505 1.00 0.00 C ATOM 76 C ASN A 5 0.026 2.384 -2.652 1.00 0.00 C ATOM 77 O ASN A 5 -1.098 2.408 -3.160 1.00 0.00 O ATOM 78 CB ASN A 5 -0.538 4.532 -1.449 1.00 0.00 C ATOM 79 CG ASN A 5 -1.834 4.382 -0.645 1.00 0.00 C ATOM 80 OD1 ASN A 5 -2.930 4.303 -1.181 1.00 0.00 O ATOM 81 ND2 ASN A 5 -1.765 4.344 0.658 1.00 0.00 N ATOM 0 H ASN A 5 2.418 3.336 -0.932 1.00 0.00 H new ATOM 0 HA ASN A 5 0.295 2.723 -0.583 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.025 5.367 -1.032 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.802 4.804 -2.471 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -2.617 4.250 1.211 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.859 4.409 1.123 1.00 0.00 H new ATOM 88 N GLY A 6 0.968 1.557 -3.066 1.00 0.00 N ATOM 89 CA GLY A 6 0.720 0.542 -4.086 1.00 0.00 C ATOM 90 C GLY A 6 0.120 1.147 -5.332 1.00 0.00 C ATOM 91 O GLY A 6 -0.811 0.606 -5.937 1.00 0.00 O ATOM 0 H GLY A 6 1.924 1.565 -2.710 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.655 0.041 -4.337 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.047 -0.218 -3.689 1.00 0.00 H new ATOM 95 N VAL A 7 0.656 2.281 -5.747 1.00 0.00 N ATOM 96 CA VAL A 7 0.245 2.916 -6.996 1.00 0.00 C ATOM 97 C VAL A 7 1.236 2.632 -8.099 1.00 0.00 C ATOM 98 O VAL A 7 2.431 2.429 -7.868 1.00 0.00 O ATOM 99 CB VAL A 7 0.078 4.472 -6.778 1.00 0.00 C ATOM 100 CG1 VAL A 7 0.496 5.325 -8.000 1.00 0.00 C ATOM 101 CG2 VAL A 7 -1.346 4.967 -6.403 1.00 0.00 C ATOM 0 H VAL A 7 1.381 2.787 -5.238 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.715 2.499 -7.299 1.00 0.00 H new ATOM 0 HB VAL A 7 0.747 4.614 -5.929 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.352 6.381 -7.773 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.546 5.143 -8.229 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.116 5.053 -8.860 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.334 6.050 -6.280 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.045 4.700 -7.196 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.660 4.499 -5.470 1.00 0.00 H new ATOM 111 N HIS A 8 0.748 2.617 -9.326 1.00 0.00 N ATOM 112 CA HIS A 8 1.606 2.459 -10.497 1.00 0.00 C ATOM 113 C HIS A 8 1.044 3.202 -11.686 1.00 0.00 C ATOM 114 O HIS A 8 0.156 2.718 -12.396 1.00 0.00 O ATOM 115 CB HIS A 8 1.668 0.951 -10.793 1.00 0.00 C ATOM 116 CG HIS A 8 1.549 0.104 -9.561 1.00 0.00 C ATOM 117 ND1 HIS A 8 0.430 0.012 -8.738 1.00 0.00 N ATOM 118 CD2 HIS A 8 2.581 -0.706 -9.106 1.00 0.00 C ATOM 119 CE1 HIS A 8 0.885 -0.867 -7.826 1.00 0.00 C ATOM 120 NE2 HIS A 8 2.152 -1.343 -7.970 1.00 0.00 N ATOM 0 H HIS A 8 -0.244 2.713 -9.543 1.00 0.00 H new ATOM 0 HA HIS A 8 2.597 2.869 -10.305 1.00 0.00 H new ATOM 0 HB2 HIS A 8 0.868 0.690 -11.485 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.609 0.723 -11.294 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -0.475 0.477 -8.807 1.00 0.00 H new ATOM 0 HD2 HIS A 8 3.552 -0.815 -9.566 1.00 0.00 H new ATOM 0 HE1 HIS A 8 0.262 -1.186 -7.003 1.00 0.00 H new ATOM 129 N CYS A 9 1.558 4.393 -11.927 1.00 0.00 N ATOM 130 CA CYS A 9 1.189 5.168 -13.110 1.00 0.00 C ATOM 131 C CYS A 9 2.059 4.792 -14.287 1.00 0.00 C ATOM 132 O CYS A 9 3.276 4.620 -14.166 1.00 0.00 O ATOM 133 CB CYS A 9 1.270 6.666 -12.758 1.00 0.00 C ATOM 134 SG CYS A 9 0.543 6.977 -11.132 1.00 0.00 S ATOM 0 H CYS A 9 2.236 4.852 -11.319 1.00 0.00 H new ATOM 0 HA CYS A 9 0.166 4.944 -13.411 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.310 6.991 -12.766 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.747 7.252 -13.514 1.00 0.00 H new ATOM 139 N THR A 10 1.446 4.660 -15.453 1.00 0.00 N ATOM 140 CA THR A 10 2.160 4.170 -16.632 1.00 0.00 C ATOM 141 C THR A 10 1.630 4.790 -17.912 1.00 0.00 C ATOM 142 O THR A 10 1.964 5.926 -18.256 1.00 0.00 O ATOM 143 CB THR A 10 2.122 2.598 -16.654 1.00 0.00 C ATOM 144 OG1 THR A 10 2.946 2.071 -15.624 1.00 0.00 O ATOM 145 CG2 THR A 10 2.627 1.918 -17.944 1.00 0.00 C ATOM 0 H THR A 10 0.463 4.882 -15.613 1.00 0.00 H new ATOM 0 HA THR A 10 3.203 4.480 -16.570 1.00 0.00 H new ATOM 0 HB THR A 10 1.059 2.384 -16.544 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.913 1.092 -15.647 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.552 0.836 -17.838 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.020 2.243 -18.789 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.667 2.194 -18.118 1.00 0.00 H new ATOM 153 N LYS A 11 0.824 4.034 -18.628 1.00 0.00 N ATOM 154 CA LYS A 11 0.360 4.412 -19.959 1.00 0.00 C ATOM 155 C LYS A 11 -0.092 5.850 -20.038 1.00 0.00 C ATOM 156 O LYS A 11 0.383 6.636 -20.877 1.00 0.00 O ATOM 157 CB LYS A 11 -0.785 3.451 -20.393 1.00 0.00 C ATOM 158 CG LYS A 11 -1.490 2.670 -19.256 1.00 0.00 C ATOM 159 CD LYS A 11 -2.153 1.360 -19.701 1.00 0.00 C ATOM 160 CE LYS A 11 -2.025 0.309 -18.590 1.00 0.00 C ATOM 161 NZ LYS A 11 -0.738 0.479 -17.892 1.00 0.00 N ATOM 0 H LYS A 11 0.467 3.134 -18.307 1.00 0.00 H new ATOM 0 HA LYS A 11 1.204 4.322 -20.643 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.537 4.033 -20.926 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.377 2.730 -21.102 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.760 2.447 -18.478 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.248 3.312 -18.807 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.204 1.534 -19.931 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.683 0.996 -20.615 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.849 0.410 -17.884 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.090 -0.693 -19.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.479 -0.411 -17.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.001 0.733 -18.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.825 1.235 -17.183 1.00 0.00 H new ATOM 175 N SER A 12 -1.006 6.245 -19.173 1.00 0.00 N ATOM 176 CA SER A 12 -1.541 7.607 -19.185 1.00 0.00 C ATOM 177 C SER A 12 -2.450 7.848 -18.004 1.00 0.00 C ATOM 178 O SER A 12 -3.679 7.874 -18.119 1.00 0.00 O ATOM 179 CB SER A 12 -2.257 7.910 -20.525 1.00 0.00 C ATOM 180 OG SER A 12 -3.402 7.081 -20.747 1.00 0.00 O ATOM 0 H SER A 12 -1.399 5.645 -18.448 1.00 0.00 H new ATOM 0 HA SER A 12 -0.703 8.298 -19.096 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.564 8.956 -20.538 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.553 7.775 -21.346 1.00 0.00 H new ATOM 0 HG SER A 12 -3.985 7.111 -19.960 1.00 0.00 H new ATOM 186 N GLY A 13 -1.851 8.044 -16.845 1.00 0.00 N ATOM 187 CA GLY A 13 -2.598 8.180 -15.598 1.00 0.00 C ATOM 188 C GLY A 13 -2.091 7.206 -14.562 1.00 0.00 C ATOM 189 O GLY A 13 -0.901 6.878 -14.505 1.00 0.00 O ATOM 0 H GLY A 13 -0.839 8.114 -16.736 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.505 9.199 -15.222 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.658 8.003 -15.782 1.00 0.00 H new ATOM 193 N CYS A 14 -2.989 6.715 -13.728 1.00 0.00 N ATOM 194 CA CYS A 14 -2.615 5.804 -12.649 1.00 0.00 C ATOM 195 C CYS A 14 -3.604 4.668 -12.524 1.00 0.00 C ATOM 196 O CYS A 14 -4.802 4.809 -12.778 1.00 0.00 O ATOM 197 CB CYS A 14 -2.482 6.616 -11.346 1.00 0.00 C ATOM 198 SG CYS A 14 -1.230 7.907 -11.520 1.00 0.00 S ATOM 0 H CYS A 14 -3.985 6.929 -13.773 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.654 5.339 -12.870 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.442 7.066 -11.093 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.214 5.952 -10.524 1.00 0.00 H new ATOM 203 N SER A 15 -3.100 3.511 -12.133 1.00 0.00 N ATOM 204 CA SER A 15 -3.933 2.343 -11.863 1.00 0.00 C ATOM 205 C SER A 15 -3.592 1.740 -10.520 1.00 0.00 C ATOM 206 O SER A 15 -2.687 0.912 -10.386 1.00 0.00 O ATOM 207 CB SER A 15 -3.810 1.304 -13.006 1.00 0.00 C ATOM 208 OG SER A 15 -2.524 1.321 -13.637 1.00 0.00 O ATOM 0 H SER A 15 -2.103 3.350 -11.992 1.00 0.00 H new ATOM 0 HA SER A 15 -4.974 2.663 -11.823 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.000 0.308 -12.607 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.579 1.500 -13.753 1.00 0.00 H new ATOM 0 HG SER A 15 -2.500 0.647 -14.348 1.00 0.00 H new ATOM 214 N VAL A 16 -4.329 2.145 -9.503 1.00 0.00 N ATOM 215 CA VAL A 16 -4.046 1.753 -8.126 1.00 0.00 C ATOM 216 C VAL A 16 -4.485 0.336 -7.844 1.00 0.00 C ATOM 217 O VAL A 16 -5.629 -0.056 -8.090 1.00 0.00 O ATOM 218 CB VAL A 16 -4.756 2.759 -7.132 1.00 0.00 C ATOM 219 CG1 VAL A 16 -4.945 2.195 -5.703 1.00 0.00 C ATOM 220 CG2 VAL A 16 -4.074 4.142 -6.941 1.00 0.00 C ATOM 0 H VAL A 16 -5.141 2.754 -9.603 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.967 1.792 -7.977 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.705 2.895 -7.650 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.438 2.941 -5.080 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.558 1.295 -5.745 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.972 1.951 -5.276 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.654 4.740 -6.238 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.066 4.000 -6.551 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.023 4.658 -7.900 1.00 0.00 H new ATOM 230 N ASN A 17 -3.567 -0.462 -7.331 1.00 0.00 N ATOM 231 CA ASN A 17 -3.887 -1.814 -6.878 1.00 0.00 C ATOM 232 C ASN A 17 -4.410 -1.780 -5.460 1.00 0.00 C ATOM 233 O ASN A 17 -3.656 -1.806 -4.484 1.00 0.00 O ATOM 234 CB ASN A 17 -2.628 -2.723 -6.982 1.00 0.00 C ATOM 235 CG ASN A 17 -2.868 -4.210 -7.270 1.00 0.00 C ATOM 236 OD1 ASN A 17 -3.870 -4.610 -7.845 1.00 0.00 O ATOM 237 ND2 ASN A 17 -1.980 -5.078 -6.868 1.00 0.00 N ATOM 0 H ASN A 17 -2.588 -0.201 -7.215 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.665 -2.229 -7.518 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.986 -2.325 -7.768 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.074 -2.644 -6.047 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.128 -6.073 -7.035 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.138 -4.761 -6.387 1.00 0.00 H new ATOM 244 N TRP A 18 -5.721 -1.713 -5.331 1.00 0.00 N ATOM 245 CA TRP A 18 -6.373 -1.535 -4.034 1.00 0.00 C ATOM 246 C TRP A 18 -6.282 -2.743 -3.134 1.00 0.00 C ATOM 247 O TRP A 18 -6.845 -2.745 -2.020 1.00 0.00 O ATOM 248 CB TRP A 18 -7.874 -1.193 -4.288 1.00 0.00 C ATOM 249 CG TRP A 18 -8.121 0.302 -4.536 1.00 0.00 C ATOM 250 CD1 TRP A 18 -8.606 0.873 -5.730 1.00 0.00 C ATOM 251 CD2 TRP A 18 -7.823 1.358 -3.702 1.00 0.00 C ATOM 252 NE1 TRP A 18 -8.626 2.280 -5.659 1.00 0.00 N ATOM 253 CE2 TRP A 18 -8.133 2.556 -4.393 1.00 0.00 C ATOM 254 CE3 TRP A 18 -7.271 1.398 -2.394 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -7.903 3.805 -3.775 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -7.086 2.643 -1.793 1.00 0.00 C ATOM 257 CH2 TRP A 18 -7.374 3.830 -2.481 1.00 0.00 C ATOM 0 H TRP A 18 -6.369 -1.780 -6.116 1.00 0.00 H new ATOM 0 HA TRP A 18 -5.851 -0.731 -3.515 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -8.229 -1.761 -5.148 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.463 -1.514 -3.429 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -8.923 0.303 -6.591 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -8.932 2.941 -6.373 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.002 0.488 -1.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.132 4.725 -4.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.714 2.693 -0.780 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -7.184 4.780 -2.003 1.00 0.00 H new ATOM 268 N GLY A 19 -5.610 -3.794 -3.558 1.00 0.00 N ATOM 269 CA GLY A 19 -5.365 -4.950 -2.696 1.00 0.00 C ATOM 270 C GLY A 19 -3.987 -4.901 -2.083 1.00 0.00 C ATOM 271 O GLY A 19 -3.776 -5.314 -0.934 1.00 0.00 O ATOM 0 H GLY A 19 -5.219 -3.879 -4.496 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.115 -4.981 -1.906 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.474 -5.867 -3.275 1.00 0.00 H new ATOM 275 N GLU A 20 -3.021 -4.391 -2.823 1.00 0.00 N ATOM 276 CA GLU A 20 -1.659 -4.235 -2.307 1.00 0.00 C ATOM 277 C GLU A 20 -1.527 -3.065 -1.354 1.00 0.00 C ATOM 278 O GLU A 20 -0.621 -3.005 -0.519 1.00 0.00 O ATOM 279 CB GLU A 20 -0.691 -4.082 -3.513 1.00 0.00 C ATOM 280 CG GLU A 20 0.694 -3.410 -3.213 1.00 0.00 C ATOM 281 CD GLU A 20 1.931 -4.300 -3.082 1.00 0.00 C ATOM 282 OE1 GLU A 20 2.881 -4.239 -3.852 1.00 0.00 O ATOM 283 OE2 GLU A 20 1.877 -5.163 -2.029 1.00 0.00 O ATOM 0 H GLU A 20 -3.146 -4.075 -3.785 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.404 -5.122 -1.728 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.507 -5.071 -3.932 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.194 -3.498 -4.284 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.889 -2.688 -4.006 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.593 -2.846 -2.286 1.00 0.00 H new ATOM 291 N ALA A 21 -2.443 -2.123 -1.472 1.00 0.00 N ATOM 292 CA ALA A 21 -2.520 -1.002 -0.539 1.00 0.00 C ATOM 293 C ALA A 21 -3.100 -1.462 0.781 1.00 0.00 C ATOM 294 O ALA A 21 -2.714 -1.019 1.865 1.00 0.00 O ATOM 295 CB ALA A 21 -3.344 0.115 -1.201 1.00 0.00 C ATOM 0 H ALA A 21 -3.150 -2.107 -2.207 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.529 -0.607 -0.314 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.416 0.965 -0.522 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.857 0.428 -2.124 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.344 -0.255 -1.426 1.00 0.00 H new ATOM 301 N PHE A 22 -4.057 -2.372 0.688 1.00 0.00 N ATOM 302 CA PHE A 22 -4.629 -3.022 1.863 1.00 0.00 C ATOM 303 C PHE A 22 -3.538 -3.647 2.704 1.00 0.00 C ATOM 304 O PHE A 22 -3.272 -3.249 3.840 1.00 0.00 O ATOM 305 CB PHE A 22 -5.630 -4.134 1.427 1.00 0.00 C ATOM 306 CG PHE A 22 -6.230 -5.001 2.545 1.00 0.00 C ATOM 307 CD1 PHE A 22 -7.262 -4.517 3.355 1.00 0.00 C ATOM 308 CD2 PHE A 22 -5.781 -6.317 2.715 1.00 0.00 C ATOM 309 CE1 PHE A 22 -7.836 -5.339 4.322 1.00 0.00 C ATOM 310 CE2 PHE A 22 -6.354 -7.135 3.682 1.00 0.00 C ATOM 311 CZ PHE A 22 -7.380 -6.646 4.487 1.00 0.00 C ATOM 0 H PHE A 22 -4.459 -2.681 -0.197 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.151 -2.266 2.450 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.450 -3.661 0.887 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.122 -4.792 0.722 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.615 -3.504 3.231 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.986 -6.698 2.092 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -8.635 -4.964 4.944 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.004 -8.149 3.809 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.823 -7.280 5.240 1.00 0.00 H new ATOM 321 N SER A 23 -2.875 -4.637 2.128 1.00 0.00 N ATOM 322 CA SER A 23 -1.754 -5.308 2.777 1.00 0.00 C ATOM 323 C SER A 23 -0.676 -4.323 3.171 1.00 0.00 C ATOM 324 O SER A 23 0.008 -4.489 4.187 1.00 0.00 O ATOM 325 CB SER A 23 -1.186 -6.433 1.875 1.00 0.00 C ATOM 326 OG SER A 23 -2.084 -7.538 1.726 1.00 0.00 O ATOM 0 H SER A 23 -3.096 -4.999 1.200 1.00 0.00 H new ATOM 0 HA SER A 23 -2.125 -5.768 3.693 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.958 -6.022 0.891 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.246 -6.790 2.297 1.00 0.00 H new ATOM 0 HG SER A 23 -1.676 -8.215 1.147 1.00 0.00 H new ATOM 332 N ALA A 24 -0.504 -3.296 2.361 1.00 0.00 N ATOM 333 CA ALA A 24 0.526 -2.287 2.599 1.00 0.00 C ATOM 334 C ALA A 24 0.456 -1.771 4.015 1.00 0.00 C ATOM 335 O ALA A 24 1.368 -1.958 4.835 1.00 0.00 O ATOM 336 CB ALA A 24 0.346 -1.176 1.550 1.00 0.00 C ATOM 0 H ALA A 24 -1.065 -3.133 1.525 1.00 0.00 H new ATOM 0 HA ALA A 24 1.522 -2.716 2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.102 -0.406 1.702 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.454 -1.598 0.551 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.646 -0.736 1.653 1.00 0.00 H new ATOM 342 N GLY A 25 -0.652 -1.115 4.347 1.00 0.00 N ATOM 343 CA GLY A 25 -0.801 -0.524 5.670 1.00 0.00 C ATOM 344 C GLY A 25 -1.372 -1.465 6.698 1.00 0.00 C ATOM 345 O GLY A 25 -1.557 -1.082 7.865 1.00 0.00 O ATOM 0 H GLY A 25 -1.450 -0.981 3.726 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.173 -0.175 6.013 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.446 0.352 5.595 1.00 0.00 H new ATOM 349 N VAL A 26 -1.699 -2.682 6.314 1.00 0.00 N ATOM 350 CA VAL A 26 -1.984 -3.730 7.300 1.00 0.00 C ATOM 351 C VAL A 26 -0.662 -4.135 7.937 1.00 0.00 C ATOM 352 O VAL A 26 -0.571 -4.572 9.086 1.00 0.00 O ATOM 353 CB VAL A 26 -2.736 -4.949 6.642 1.00 0.00 C ATOM 354 CG1 VAL A 26 -1.931 -6.272 6.656 1.00 0.00 C ATOM 355 CG2 VAL A 26 -4.124 -5.313 7.245 1.00 0.00 C ATOM 0 H VAL A 26 -1.776 -2.978 5.341 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.657 -3.356 8.072 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.866 -4.559 5.633 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.518 -7.060 6.185 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.999 -6.137 6.107 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.708 -6.551 7.686 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.541 -6.166 6.710 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.008 -5.568 8.298 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.797 -4.461 7.150 1.00 0.00 H new ATOM 365 N HIS A 27 0.395 -3.985 7.154 1.00 0.00 N ATOM 366 CA HIS A 27 1.764 -4.107 7.640 1.00 0.00 C ATOM 367 C HIS A 27 2.205 -2.815 8.287 1.00 0.00 C ATOM 368 O HIS A 27 3.102 -2.820 9.153 1.00 0.00 O ATOM 369 CB HIS A 27 2.647 -4.446 6.428 1.00 0.00 C ATOM 370 CG HIS A 27 2.248 -5.736 5.772 1.00 0.00 C ATOM 371 ND1 HIS A 27 1.350 -6.668 6.287 1.00 0.00 N ATOM 372 CD2 HIS A 27 2.756 -6.143 4.547 1.00 0.00 C ATOM 373 CE1 HIS A 27 1.394 -7.593 5.310 1.00 0.00 C ATOM 374 NE2 HIS A 27 2.200 -7.358 4.239 1.00 0.00 N ATOM 0 H HIS A 27 0.329 -3.774 6.158 1.00 0.00 H new ATOM 0 HA HIS A 27 1.843 -4.889 8.395 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.586 -3.637 5.700 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.687 -4.510 6.747 1.00 0.00 H new ATOM 0 HD2 HIS A 27 3.465 -5.598 3.942 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.806 -8.497 5.374 1.00 0.00 H new ATOM 0 HE2 HIS A 27 2.352 -7.939 3.415 1.00 0.00 H new ATOM 383 N ARG A 28 1.619 -1.696 7.891 1.00 0.00 N ATOM 384 CA ARG A 28 1.882 -0.435 8.600 1.00 0.00 C ATOM 385 C ARG A 28 1.141 -0.415 9.919 1.00 0.00 C ATOM 386 O ARG A 28 1.565 0.216 10.892 1.00 0.00 O ATOM 387 CB ARG A 28 1.490 0.781 7.718 1.00 0.00 C ATOM 388 CG ARG A 28 2.399 1.036 6.487 1.00 0.00 C ATOM 389 CD ARG A 28 3.875 0.710 6.750 1.00 0.00 C ATOM 390 NE ARG A 28 4.707 1.664 5.973 1.00 0.00 N ATOM 391 CZ ARG A 28 5.852 1.383 5.367 1.00 0.00 C ATOM 392 NH1 ARG A 28 6.420 0.213 5.375 1.00 0.00 N ATOM 393 NH2 ARG A 28 6.437 2.336 4.731 1.00 0.00 N ATOM 0 H ARG A 28 0.973 -1.625 7.105 1.00 0.00 H new ATOM 0 HA ARG A 28 2.950 -0.364 8.807 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.467 0.639 7.369 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.493 1.675 8.341 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.044 0.435 5.650 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.312 2.081 6.189 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.098 0.790 7.814 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.096 -0.316 6.454 1.00 0.00 H new ATOM 0 HE ARG A 28 4.366 2.623 5.899 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.982 -0.563 5.871 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.303 0.072 4.885 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.018 3.266 4.707 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.320 2.162 4.251 1.00 0.00 H new ATOM 407 N LEU A 29 0.027 -1.119 9.977 1.00 0.00 N ATOM 408 CA LEU A 29 -0.764 -1.259 11.198 1.00 0.00 C ATOM 409 C LEU A 29 -0.116 -2.240 12.146 1.00 0.00 C ATOM 410 O LEU A 29 -0.005 -2.008 13.352 1.00 0.00 O ATOM 411 CB LEU A 29 -2.222 -1.680 10.854 1.00 0.00 C ATOM 412 CG LEU A 29 -2.944 -2.757 11.708 1.00 0.00 C ATOM 413 CD1 LEU A 29 -2.748 -2.579 13.221 1.00 0.00 C ATOM 414 CD2 LEU A 29 -4.453 -2.745 11.387 1.00 0.00 C ATOM 0 H LEU A 29 -0.363 -1.616 9.176 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.803 -0.293 11.701 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.835 -0.779 10.884 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.222 -2.031 9.822 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.493 -3.713 11.443 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.281 -3.368 13.752 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.686 -2.635 13.459 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.138 -1.608 13.527 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.959 -3.501 11.987 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.866 -1.763 11.618 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.602 -2.962 10.329 1.00 0.00 H new ATOM 426 N ALA A 30 0.324 -3.361 11.604 1.00 0.00 N ATOM 427 CA ALA A 30 0.903 -4.435 12.405 1.00 0.00 C ATOM 428 C ALA A 30 2.406 -4.475 12.257 1.00 0.00 C ATOM 429 O ALA A 30 3.034 -5.537 12.244 1.00 0.00 O ATOM 430 CB ALA A 30 0.228 -5.749 11.979 1.00 0.00 C ATOM 0 H ALA A 30 0.293 -3.556 10.603 1.00 0.00 H new ATOM 0 HA ALA A 30 0.720 -4.268 13.467 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.639 -6.574 12.560 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.845 -5.680 12.155 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.411 -5.925 10.919 1.00 0.00 H new ATOM 436 N ASN A 31 3.006 -3.306 12.131 1.00 0.00 N ATOM 437 CA ASN A 31 4.460 -3.183 12.089 1.00 0.00 C ATOM 438 C ASN A 31 5.051 -3.284 13.475 1.00 0.00 C ATOM 439 O ASN A 31 5.697 -4.270 13.842 1.00 0.00 O ATOM 440 CB ASN A 31 4.851 -1.831 11.424 1.00 0.00 C ATOM 441 CG ASN A 31 6.192 -1.216 11.842 1.00 0.00 C ATOM 442 OD1 ASN A 31 7.133 -1.898 12.221 1.00 0.00 O ATOM 443 ND2 ASN A 31 6.328 0.082 11.801 1.00 0.00 N ATOM 0 H ASN A 31 2.508 -2.419 12.055 1.00 0.00 H new ATOM 0 HA ASN A 31 4.864 -4.003 11.495 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.866 -1.976 10.344 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.064 -1.107 11.638 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.209 0.512 12.083 1.00 0.00 H new ATOM 0 HD22 ASN A 31 5.553 0.666 11.487 1.00 0.00 H new