USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 218 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 MET CE :methyl -132:sc= -0.128 (180deg=-2.06!) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 158:sc= -0.025 (180deg=-0.655) USER MOD Single : A 8 ASN :FLIP amide:sc= -1.12 F(o=-2.6!,f=-1.1) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 151:sc= -0.0323 (180deg=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 15.157 2.514 -7.416 1.00 0.00 N ATOM 2 CA MET A 1 14.169 3.430 -6.777 1.00 0.00 C ATOM 3 C MET A 1 14.597 3.745 -5.340 1.00 0.00 C ATOM 4 O MET A 1 14.712 2.856 -4.519 1.00 0.00 O ATOM 5 CB MET A 1 12.851 2.656 -6.783 1.00 0.00 C ATOM 6 CG MET A 1 11.761 3.497 -6.120 1.00 0.00 C ATOM 7 SD MET A 1 10.870 2.484 -4.913 1.00 0.00 S ATOM 8 CE MET A 1 10.177 3.842 -3.940 1.00 0.00 C ATOM 0 H1 MET A 1 14.858 2.306 -8.390 1.00 0.00 H new ATOM 0 H2 MET A 1 16.093 2.968 -7.430 1.00 0.00 H new ATOM 0 H3 MET A 1 15.210 1.628 -6.874 1.00 0.00 H new ATOM 0 HA MET A 1 14.086 4.381 -7.303 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.565 2.413 -7.806 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.970 1.712 -6.252 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.203 4.363 -5.628 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.070 3.876 -6.873 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.347 3.654 -2.880 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.660 4.777 -4.225 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.106 3.915 -4.128 1.00 0.00 H new ATOM 20 N PRO A 2 14.817 5.007 -5.082 1.00 0.00 N ATOM 21 CA PRO A 2 15.237 5.443 -3.729 1.00 0.00 C ATOM 22 C PRO A 2 14.053 5.373 -2.760 1.00 0.00 C ATOM 23 O PRO A 2 12.953 5.021 -3.136 1.00 0.00 O ATOM 24 CB PRO A 2 15.693 6.884 -3.939 1.00 0.00 C ATOM 25 CG PRO A 2 14.964 7.350 -5.161 1.00 0.00 C ATOM 26 CD PRO A 2 14.698 6.134 -6.014 1.00 0.00 C ATOM 0 HA PRO A 2 16.019 4.819 -3.298 1.00 0.00 H new ATOM 0 HB2 PRO A 2 15.451 7.504 -3.076 1.00 0.00 H new ATOM 0 HB3 PRO A 2 16.773 6.939 -4.079 1.00 0.00 H new ATOM 0 HG2 PRO A 2 14.029 7.840 -4.888 1.00 0.00 H new ATOM 0 HG3 PRO A 2 15.559 8.081 -5.708 1.00 0.00 H new ATOM 0 HD2 PRO A 2 13.707 6.174 -6.466 1.00 0.00 H new ATOM 0 HD3 PRO A 2 15.417 6.054 -6.829 1.00 0.00 H new ATOM 34 N GLY A 3 14.268 5.703 -1.516 1.00 0.00 N ATOM 35 CA GLY A 3 13.150 5.650 -0.532 1.00 0.00 C ATOM 36 C GLY A 3 12.493 4.269 -0.581 1.00 0.00 C ATOM 37 O GLY A 3 11.284 4.146 -0.602 1.00 0.00 O ATOM 0 H GLY A 3 15.166 6.006 -1.139 1.00 0.00 H new ATOM 0 HA2 GLY A 3 13.525 5.851 0.472 1.00 0.00 H new ATOM 0 HA3 GLY A 3 12.415 6.422 -0.758 1.00 0.00 H new ATOM 41 N THR A 4 13.279 3.227 -0.602 1.00 0.00 N ATOM 42 CA THR A 4 12.700 1.854 -0.652 1.00 0.00 C ATOM 43 C THR A 4 12.303 1.417 0.763 1.00 0.00 C ATOM 44 O THR A 4 11.204 0.953 0.998 1.00 0.00 O ATOM 45 CB THR A 4 13.740 0.888 -1.257 1.00 0.00 C ATOM 46 OG1 THR A 4 13.082 -0.019 -2.130 1.00 0.00 O ATOM 47 CG2 THR A 4 14.473 0.096 -0.164 1.00 0.00 C ATOM 0 H THR A 4 14.298 3.267 -0.587 1.00 0.00 H new ATOM 0 HA THR A 4 11.808 1.843 -1.278 1.00 0.00 H new ATOM 0 HB THR A 4 14.477 1.477 -1.803 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.739 -0.634 -2.518 1.00 0.00 H new ATOM 0 HG21 THR A 4 15.198 -0.575 -0.625 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.990 0.787 0.502 1.00 0.00 H new ATOM 0 HG23 THR A 4 13.752 -0.487 0.408 1.00 0.00 H new ATOM 55 N ILE A 5 13.196 1.557 1.701 1.00 0.00 N ATOM 56 CA ILE A 5 12.883 1.147 3.101 1.00 0.00 C ATOM 57 C ILE A 5 11.596 1.834 3.563 1.00 0.00 C ATOM 58 O ILE A 5 10.772 1.243 4.233 1.00 0.00 O ATOM 59 CB ILE A 5 14.032 1.557 4.023 1.00 0.00 C ATOM 60 CG1 ILE A 5 15.335 0.914 3.537 1.00 0.00 C ATOM 61 CG2 ILE A 5 13.732 1.088 5.447 1.00 0.00 C ATOM 62 CD1 ILE A 5 15.099 -0.568 3.243 1.00 0.00 C ATOM 0 H ILE A 5 14.132 1.938 1.560 1.00 0.00 H new ATOM 0 HA ILE A 5 12.752 0.066 3.138 1.00 0.00 H new ATOM 0 HB ILE A 5 14.138 2.642 4.011 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.689 1.421 2.640 1.00 0.00 H new ATOM 0 HG13 ILE A 5 16.111 1.026 4.294 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.550 1.379 6.106 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.806 1.547 5.794 1.00 0.00 H new ATOM 0 HG23 ILE A 5 13.626 0.003 5.458 1.00 0.00 H new ATOM 0 HD11 ILE A 5 16.027 -1.023 2.898 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.765 -1.070 4.151 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.336 -0.669 2.471 1.00 0.00 H new ATOM 74 N LYS A 6 11.421 3.077 3.214 1.00 0.00 N ATOM 75 CA LYS A 6 10.192 3.804 3.633 1.00 0.00 C ATOM 76 C LYS A 6 8.967 3.115 3.038 1.00 0.00 C ATOM 77 O LYS A 6 8.023 2.796 3.735 1.00 0.00 O ATOM 78 CB LYS A 6 10.260 5.248 3.136 1.00 0.00 C ATOM 79 CG LYS A 6 11.624 5.843 3.487 1.00 0.00 C ATOM 80 CD LYS A 6 11.926 5.588 4.965 1.00 0.00 C ATOM 81 CE LYS A 6 13.333 6.090 5.295 1.00 0.00 C ATOM 82 NZ LYS A 6 13.245 7.573 5.199 1.00 0.00 N ATOM 0 H LYS A 6 12.078 3.622 2.655 1.00 0.00 H new ATOM 0 HA LYS A 6 10.118 3.799 4.720 1.00 0.00 H new ATOM 0 HB2 LYS A 6 10.103 5.281 2.058 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.465 5.839 3.592 1.00 0.00 H new ATOM 0 HG2 LYS A 6 12.399 5.396 2.864 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.629 6.914 3.283 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.192 6.097 5.590 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.848 4.523 5.184 1.00 0.00 H new ATOM 0 HE2 LYS A 6 13.640 5.777 6.293 1.00 0.00 H new ATOM 0 HE3 LYS A 6 14.068 5.692 4.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.015 8.003 5.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 13.330 7.862 4.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.329 7.892 5.575 1.00 0.00 H new ATOM 96 N GLU A 7 8.969 2.881 1.757 1.00 0.00 N ATOM 97 CA GLU A 7 7.797 2.211 1.134 1.00 0.00 C ATOM 98 C GLU A 7 7.670 0.799 1.696 1.00 0.00 C ATOM 99 O GLU A 7 6.590 0.268 1.824 1.00 0.00 O ATOM 100 CB GLU A 7 7.968 2.172 -0.384 1.00 0.00 C ATOM 101 CG GLU A 7 9.102 1.221 -0.774 1.00 0.00 C ATOM 102 CD GLU A 7 8.668 0.382 -1.978 1.00 0.00 C ATOM 103 OE1 GLU A 7 8.134 0.955 -2.913 1.00 0.00 O ATOM 104 OE2 GLU A 7 8.877 -0.820 -1.942 1.00 0.00 O ATOM 0 H GLU A 7 9.726 3.123 1.118 1.00 0.00 H new ATOM 0 HA GLU A 7 6.888 2.768 1.363 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.038 1.849 -0.852 1.00 0.00 H new ATOM 0 HB3 GLU A 7 8.182 3.174 -0.757 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.000 1.788 -1.017 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.352 0.572 0.065 1.00 0.00 H new ATOM 111 N ASN A 8 8.759 0.192 2.074 1.00 0.00 N ATOM 112 CA ASN A 8 8.659 -1.166 2.661 1.00 0.00 C ATOM 113 C ASN A 8 7.865 -1.067 3.961 1.00 0.00 C ATOM 114 O ASN A 8 7.466 -2.059 4.538 1.00 0.00 O ATOM 115 CB ASN A 8 10.052 -1.711 2.948 1.00 0.00 C ATOM 116 CG ASN A 8 9.936 -3.021 3.733 1.00 0.00 C ATOM 117 OD1 ASN A 8 9.725 -2.980 5.019 1.00 0.00 O flip ATOM 118 ND2 ASN A 8 10.036 -4.092 3.168 1.00 0.00 N flip ATOM 0 H ASN A 8 9.702 0.574 2.002 1.00 0.00 H new ATOM 0 HA ASN A 8 8.160 -1.839 1.964 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.587 -1.881 2.014 1.00 0.00 H new ATOM 0 HB3 ASN A 8 10.629 -0.983 3.518 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.201 -4.124 2.162 1.00 0.00 H new ATOM 0 HD22 ASN A 8 9.955 -4.959 3.700 1.00 0.00 H new ATOM 125 N ILE A 9 7.634 0.135 4.428 1.00 0.00 N ATOM 126 CA ILE A 9 6.866 0.311 5.692 1.00 0.00 C ATOM 127 C ILE A 9 5.488 0.890 5.385 1.00 0.00 C ATOM 128 O ILE A 9 4.631 0.969 6.242 1.00 0.00 O ATOM 129 CB ILE A 9 7.616 1.271 6.598 1.00 0.00 C ATOM 130 CG1 ILE A 9 8.969 0.659 6.939 1.00 0.00 C ATOM 131 CG2 ILE A 9 6.810 1.500 7.879 1.00 0.00 C ATOM 132 CD1 ILE A 9 9.680 1.553 7.943 1.00 0.00 C ATOM 0 H ILE A 9 7.945 1.000 3.986 1.00 0.00 H new ATOM 0 HA ILE A 9 6.751 -0.656 6.182 1.00 0.00 H new ATOM 0 HB ILE A 9 7.759 2.228 6.096 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.836 -0.340 7.353 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.572 0.553 6.037 1.00 0.00 H new ATOM 0 HG21 ILE A 9 7.349 2.189 8.529 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.838 1.924 7.626 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.669 0.550 8.395 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.649 1.121 8.192 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.824 2.543 7.511 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.077 1.636 8.847 1.00 0.00 H new ATOM 144 N ILE A 10 5.265 1.291 4.167 1.00 0.00 N ATOM 145 CA ILE A 10 3.937 1.860 3.804 1.00 0.00 C ATOM 146 C ILE A 10 3.396 1.052 2.634 1.00 0.00 C ATOM 147 O ILE A 10 2.243 0.677 2.582 1.00 0.00 O ATOM 148 CB ILE A 10 4.108 3.343 3.422 1.00 0.00 C ATOM 149 CG1 ILE A 10 2.904 4.137 3.929 1.00 0.00 C ATOM 150 CG2 ILE A 10 4.226 3.514 1.901 1.00 0.00 C ATOM 151 CD1 ILE A 10 1.623 3.567 3.315 1.00 0.00 C ATOM 0 H ILE A 10 5.943 1.250 3.406 1.00 0.00 H new ATOM 0 HA ILE A 10 3.238 1.807 4.639 1.00 0.00 H new ATOM 0 HB ILE A 10 5.025 3.713 3.881 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.853 4.086 5.017 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.011 5.189 3.664 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.346 4.571 1.662 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.092 2.960 1.539 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.324 3.133 1.421 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.764 4.132 3.676 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.676 3.641 2.229 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.516 2.521 3.603 1.00 0.00 H new ATOM 163 N PHE A 11 4.254 0.771 1.708 1.00 0.00 N ATOM 164 CA PHE A 11 3.867 -0.027 0.530 1.00 0.00 C ATOM 165 C PHE A 11 3.041 -1.228 0.991 1.00 0.00 C ATOM 166 O PHE A 11 2.147 -1.682 0.304 1.00 0.00 O ATOM 167 CB PHE A 11 5.146 -0.504 -0.147 1.00 0.00 C ATOM 168 CG PHE A 11 4.855 -0.862 -1.567 1.00 0.00 C ATOM 169 CD1 PHE A 11 4.333 -2.116 -1.872 1.00 0.00 C ATOM 170 CD2 PHE A 11 5.115 0.064 -2.577 1.00 0.00 C ATOM 171 CE1 PHE A 11 4.063 -2.454 -3.204 1.00 0.00 C ATOM 172 CE2 PHE A 11 4.846 -0.266 -3.911 1.00 0.00 C ATOM 173 CZ PHE A 11 4.320 -1.527 -4.224 1.00 0.00 C ATOM 0 H PHE A 11 5.230 1.068 1.720 1.00 0.00 H new ATOM 0 HA PHE A 11 3.272 0.564 -0.166 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.905 0.277 -0.106 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.549 -1.368 0.382 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.137 -2.827 -1.083 1.00 0.00 H new ATOM 0 HD2 PHE A 11 5.523 1.033 -2.331 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.658 -3.426 -3.445 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.043 0.449 -4.696 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.112 -1.785 -5.252 1.00 0.00 H new ATOM 183 N GLY A 12 3.331 -1.738 2.156 1.00 0.00 N ATOM 184 CA GLY A 12 2.561 -2.904 2.675 1.00 0.00 C ATOM 185 C GLY A 12 1.270 -2.403 3.322 1.00 0.00 C ATOM 186 O GLY A 12 0.193 -2.885 3.035 1.00 0.00 O ATOM 0 H GLY A 12 4.069 -1.397 2.772 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.331 -3.594 1.863 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.157 -3.455 3.403 1.00 0.00 H new ATOM 190 N VAL A 13 1.367 -1.433 4.191 1.00 0.00 N ATOM 191 CA VAL A 13 0.141 -0.899 4.846 1.00 0.00 C ATOM 192 C VAL A 13 -0.747 -0.249 3.783 1.00 0.00 C ATOM 193 O VAL A 13 -1.959 -0.313 3.846 1.00 0.00 O ATOM 194 CB VAL A 13 0.532 0.144 5.897 1.00 0.00 C ATOM 195 CG1 VAL A 13 -0.709 0.927 6.331 1.00 0.00 C ATOM 196 CG2 VAL A 13 1.138 -0.560 7.114 1.00 0.00 C ATOM 0 H VAL A 13 2.240 -0.989 4.474 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.400 -1.710 5.333 1.00 0.00 H new ATOM 0 HB VAL A 13 1.263 0.830 5.469 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.428 1.669 7.079 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.143 1.430 5.467 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.441 0.241 6.757 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.416 0.182 7.862 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.406 -1.247 7.539 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.024 -1.117 6.808 1.00 0.00 H new ATOM 206 N SER A 14 -0.149 0.370 2.800 1.00 0.00 N ATOM 207 CA SER A 14 -0.951 1.017 1.726 1.00 0.00 C ATOM 208 C SER A 14 -1.711 -0.059 0.952 1.00 0.00 C ATOM 209 O SER A 14 -2.888 0.070 0.681 1.00 0.00 O ATOM 210 CB SER A 14 -0.020 1.765 0.773 1.00 0.00 C ATOM 211 OG SER A 14 -0.612 3.006 0.414 1.00 0.00 O ATOM 0 H SER A 14 0.862 0.455 2.696 1.00 0.00 H new ATOM 0 HA SER A 14 -1.656 1.721 2.169 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.946 1.934 1.249 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.164 1.166 -0.119 1.00 0.00 H new ATOM 0 HG SER A 14 -0.016 3.489 -0.196 1.00 0.00 H new ATOM 217 N TYR A 15 -1.048 -1.128 0.606 1.00 0.00 N ATOM 218 CA TYR A 15 -1.735 -2.219 -0.138 1.00 0.00 C ATOM 219 C TYR A 15 -2.921 -2.699 0.692 1.00 0.00 C ATOM 220 O TYR A 15 -4.043 -2.743 0.228 1.00 0.00 O ATOM 221 CB TYR A 15 -0.762 -3.376 -0.356 1.00 0.00 C ATOM 222 CG TYR A 15 -1.050 -4.044 -1.680 1.00 0.00 C ATOM 223 CD1 TYR A 15 -2.309 -4.606 -1.921 1.00 0.00 C ATOM 224 CD2 TYR A 15 -0.057 -4.103 -2.666 1.00 0.00 C ATOM 225 CE1 TYR A 15 -2.575 -5.227 -3.147 1.00 0.00 C ATOM 226 CE2 TYR A 15 -0.323 -4.723 -3.892 1.00 0.00 C ATOM 227 CZ TYR A 15 -1.582 -5.286 -4.132 1.00 0.00 C ATOM 228 OH TYR A 15 -1.845 -5.898 -5.340 1.00 0.00 O ATOM 0 H TYR A 15 -0.061 -1.292 0.806 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.080 -1.855 -1.106 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.264 -3.008 -0.339 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.855 -4.099 0.454 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.075 -4.561 -1.161 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.915 -3.670 -2.480 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.546 -5.661 -3.333 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.443 -4.767 -4.653 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.050 -5.851 -5.911 1.00 0.00 H new ATOM 238 N ASP A 16 -2.682 -3.048 1.926 1.00 0.00 N ATOM 239 CA ASP A 16 -3.797 -3.509 2.794 1.00 0.00 C ATOM 240 C ASP A 16 -4.973 -2.549 2.618 1.00 0.00 C ATOM 241 O ASP A 16 -6.123 -2.927 2.714 1.00 0.00 O ATOM 242 CB ASP A 16 -3.339 -3.512 4.254 1.00 0.00 C ATOM 243 CG ASP A 16 -2.652 -4.841 4.570 1.00 0.00 C ATOM 244 OD1 ASP A 16 -1.450 -4.925 4.372 1.00 0.00 O ATOM 245 OD2 ASP A 16 -3.337 -5.753 5.002 1.00 0.00 O ATOM 0 H ASP A 16 -1.763 -3.033 2.369 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.099 -4.519 2.519 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.653 -2.684 4.433 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -4.194 -3.366 4.915 1.00 0.00 H new ATOM 250 N GLU A 17 -4.684 -1.305 2.342 1.00 0.00 N ATOM 251 CA GLU A 17 -5.773 -0.310 2.135 1.00 0.00 C ATOM 252 C GLU A 17 -6.109 -0.259 0.645 1.00 0.00 C ATOM 253 O GLU A 17 -7.214 0.064 0.255 1.00 0.00 O ATOM 254 CB GLU A 17 -5.303 1.072 2.596 1.00 0.00 C ATOM 255 CG GLU A 17 -6.511 1.903 3.029 1.00 0.00 C ATOM 256 CD GLU A 17 -6.386 2.251 4.513 1.00 0.00 C ATOM 257 OE1 GLU A 17 -6.603 1.371 5.329 1.00 0.00 O ATOM 258 OE2 GLU A 17 -6.076 3.394 4.809 1.00 0.00 O ATOM 0 H GLU A 17 -3.738 -0.935 2.251 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.653 -0.598 2.710 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.601 0.972 3.424 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.772 1.576 1.788 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.570 2.815 2.435 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.431 1.346 2.851 1.00 0.00 H new ATOM 265 N TYR A 18 -5.156 -0.580 -0.188 1.00 0.00 N ATOM 266 CA TYR A 18 -5.407 -0.557 -1.655 1.00 0.00 C ATOM 267 C TYR A 18 -6.357 -1.701 -2.019 1.00 0.00 C ATOM 268 O TYR A 18 -7.294 -1.527 -2.771 1.00 0.00 O ATOM 269 CB TYR A 18 -4.077 -0.736 -2.396 1.00 0.00 C ATOM 270 CG TYR A 18 -4.212 -0.294 -3.839 1.00 0.00 C ATOM 271 CD1 TYR A 18 -5.453 0.118 -4.347 1.00 0.00 C ATOM 272 CD2 TYR A 18 -3.086 -0.299 -4.672 1.00 0.00 C ATOM 273 CE1 TYR A 18 -5.565 0.522 -5.682 1.00 0.00 C ATOM 274 CE2 TYR A 18 -3.199 0.104 -6.008 1.00 0.00 C ATOM 275 CZ TYR A 18 -4.438 0.516 -6.512 1.00 0.00 C ATOM 276 OH TYR A 18 -4.550 0.913 -7.830 1.00 0.00 O ATOM 0 H TYR A 18 -4.213 -0.857 0.086 1.00 0.00 H new ATOM 0 HA TYR A 18 -5.856 0.394 -1.941 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -3.298 -0.155 -1.903 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.769 -1.781 -2.356 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -6.323 0.123 -3.707 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.129 -0.614 -4.283 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -6.521 0.838 -6.072 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.330 0.097 -6.650 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.675 0.850 -8.266 1.00 0.00 H new ATOM 286 N ARG A 19 -6.121 -2.870 -1.487 1.00 0.00 N ATOM 287 CA ARG A 19 -7.011 -4.023 -1.797 1.00 0.00 C ATOM 288 C ARG A 19 -8.380 -3.791 -1.156 1.00 0.00 C ATOM 289 O ARG A 19 -9.392 -4.261 -1.637 1.00 0.00 O ATOM 290 CB ARG A 19 -6.398 -5.307 -1.232 1.00 0.00 C ATOM 291 CG ARG A 19 -6.186 -6.315 -2.363 1.00 0.00 C ATOM 292 CD ARG A 19 -6.732 -7.680 -1.940 1.00 0.00 C ATOM 293 NE ARG A 19 -5.722 -8.383 -1.100 1.00 0.00 N ATOM 294 CZ ARG A 19 -5.418 -9.627 -1.351 1.00 0.00 C ATOM 295 NH1 ARG A 19 -5.020 -9.971 -2.545 1.00 0.00 N ATOM 296 NH2 ARG A 19 -5.513 -10.525 -0.410 1.00 0.00 N ATOM 0 H ARG A 19 -5.350 -3.075 -0.851 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.123 -4.118 -2.877 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.448 -5.085 -0.746 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.054 -5.731 -0.471 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.690 -5.974 -3.267 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.125 -6.394 -2.600 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.660 -7.555 -1.382 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.967 -8.278 -2.821 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.269 -7.892 -0.329 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.947 -9.268 -3.280 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.782 -10.943 -2.743 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.825 -10.255 0.523 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.275 -11.497 -0.607 1.00 0.00 H new ATOM 310 N TYR A 20 -8.418 -3.067 -0.072 1.00 0.00 N ATOM 311 CA TYR A 20 -9.716 -2.799 0.605 1.00 0.00 C ATOM 312 C TYR A 20 -10.500 -1.757 -0.197 1.00 0.00 C ATOM 313 O TYR A 20 -11.671 -1.534 0.034 1.00 0.00 O ATOM 314 CB TYR A 20 -9.450 -2.268 2.015 1.00 0.00 C ATOM 315 CG TYR A 20 -10.740 -1.772 2.622 1.00 0.00 C ATOM 316 CD1 TYR A 20 -11.814 -2.652 2.797 1.00 0.00 C ATOM 317 CD2 TYR A 20 -10.861 -0.433 3.010 1.00 0.00 C ATOM 318 CE1 TYR A 20 -13.010 -2.193 3.358 1.00 0.00 C ATOM 319 CE2 TYR A 20 -12.057 0.027 3.572 1.00 0.00 C ATOM 320 CZ TYR A 20 -13.132 -0.853 3.747 1.00 0.00 C ATOM 321 OH TYR A 20 -14.312 -0.400 4.301 1.00 0.00 O ATOM 0 H TYR A 20 -7.602 -2.648 0.375 1.00 0.00 H new ATOM 0 HA TYR A 20 -10.296 -3.720 0.667 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.023 -3.055 2.636 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -8.719 -1.460 1.978 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.719 -3.686 2.499 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -10.031 0.245 2.876 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -13.839 -2.872 3.491 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.151 1.061 3.871 1.00 0.00 H new ATOM 0 HH TYR A 20 -14.228 0.553 4.515 1.00 0.00 H new ATOM 331 N ARG A 21 -9.859 -1.117 -1.139 1.00 0.00 N ATOM 332 CA ARG A 21 -10.567 -0.089 -1.955 1.00 0.00 C ATOM 333 C ARG A 21 -10.955 -0.691 -3.307 1.00 0.00 C ATOM 334 O ARG A 21 -12.061 -0.520 -3.778 1.00 0.00 O ATOM 335 CB ARG A 21 -9.643 1.111 -2.178 1.00 0.00 C ATOM 336 CG ARG A 21 -10.484 2.368 -2.410 1.00 0.00 C ATOM 337 CD ARG A 21 -9.570 3.538 -2.775 1.00 0.00 C ATOM 338 NE ARG A 21 -10.162 4.297 -3.912 1.00 0.00 N ATOM 339 CZ ARG A 21 -9.613 4.236 -5.094 1.00 0.00 C ATOM 340 NH1 ARG A 21 -9.045 3.132 -5.493 1.00 0.00 N ATOM 341 NH2 ARG A 21 -9.634 5.281 -5.876 1.00 0.00 N ATOM 0 H ARG A 21 -8.878 -1.262 -1.378 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.465 0.237 -1.430 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -8.994 1.249 -1.313 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.996 0.930 -3.036 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.204 2.193 -3.209 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.055 2.606 -1.513 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.441 4.194 -1.914 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.581 3.169 -3.046 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.997 4.865 -3.766 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.030 2.316 -4.881 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.616 3.084 -6.417 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -10.079 6.144 -5.563 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.205 5.235 -6.800 1.00 0.00 H new ATOM 355 N SER A 22 -10.053 -1.396 -3.934 1.00 0.00 N ATOM 356 CA SER A 22 -10.372 -2.009 -5.255 1.00 0.00 C ATOM 357 C SER A 22 -11.342 -3.176 -5.055 1.00 0.00 C ATOM 358 O SER A 22 -12.235 -3.396 -5.848 1.00 0.00 O ATOM 359 CB SER A 22 -9.086 -2.522 -5.903 1.00 0.00 C ATOM 360 OG SER A 22 -9.395 -3.111 -7.159 1.00 0.00 O ATOM 0 H SER A 22 -9.110 -1.574 -3.589 1.00 0.00 H new ATOM 0 HA SER A 22 -10.831 -1.261 -5.901 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.381 -1.702 -6.037 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.605 -3.254 -5.254 1.00 0.00 H new ATOM 0 HG SER A 22 -8.572 -3.439 -7.578 1.00 0.00 H new ATOM 366 N VAL A 23 -11.173 -3.924 -3.998 1.00 0.00 N ATOM 367 CA VAL A 23 -12.084 -5.075 -3.745 1.00 0.00 C ATOM 368 C VAL A 23 -13.511 -4.560 -3.537 1.00 0.00 C ATOM 369 O VAL A 23 -14.450 -5.046 -4.133 1.00 0.00 O ATOM 370 CB VAL A 23 -11.624 -5.821 -2.491 1.00 0.00 C ATOM 371 CG1 VAL A 23 -12.649 -6.897 -2.127 1.00 0.00 C ATOM 372 CG2 VAL A 23 -10.268 -6.479 -2.758 1.00 0.00 C ATOM 0 H VAL A 23 -10.443 -3.787 -3.299 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.063 -5.751 -4.600 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.531 -5.116 -1.665 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -12.319 -7.427 -1.233 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -13.615 -6.430 -1.935 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -12.745 -7.602 -2.952 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.939 -7.011 -1.865 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.362 -7.182 -3.585 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -9.536 -5.713 -3.014 1.00 0.00 H new ATOM 382 N ILE A 24 -13.679 -3.579 -2.691 1.00 0.00 N ATOM 383 CA ILE A 24 -15.044 -3.034 -2.443 1.00 0.00 C ATOM 384 C ILE A 24 -15.312 -1.865 -3.395 1.00 0.00 C ATOM 385 O ILE A 24 -16.296 -1.164 -3.269 1.00 0.00 O ATOM 386 CB ILE A 24 -15.140 -2.547 -0.996 1.00 0.00 C ATOM 387 CG1 ILE A 24 -14.941 -3.730 -0.045 1.00 0.00 C ATOM 388 CG2 ILE A 24 -16.517 -1.927 -0.752 1.00 0.00 C ATOM 389 CD1 ILE A 24 -13.482 -4.187 -0.099 1.00 0.00 C ATOM 0 H ILE A 24 -12.930 -3.132 -2.162 1.00 0.00 H new ATOM 0 HA ILE A 24 -15.784 -3.816 -2.615 1.00 0.00 H new ATOM 0 HB ILE A 24 -14.368 -1.799 -0.816 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -15.206 -3.441 0.972 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -15.601 -4.551 -0.325 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -16.583 -1.581 0.280 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -16.661 -1.084 -1.427 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -17.290 -2.674 -0.934 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -13.339 -5.029 0.578 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -13.234 -4.492 -1.116 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -12.832 -3.365 0.202 1.00 0.00 H new ATOM 401 N LYS A 25 -14.445 -1.650 -4.346 1.00 0.00 N ATOM 402 CA LYS A 25 -14.651 -0.528 -5.304 1.00 0.00 C ATOM 403 C LYS A 25 -16.073 -0.587 -5.864 1.00 0.00 C ATOM 404 O LYS A 25 -16.641 -1.648 -6.029 1.00 0.00 O ATOM 405 CB LYS A 25 -13.645 -0.646 -6.452 1.00 0.00 C ATOM 406 CG LYS A 25 -12.869 0.667 -6.587 1.00 0.00 C ATOM 407 CD LYS A 25 -11.955 0.595 -7.812 1.00 0.00 C ATOM 408 CE LYS A 25 -12.421 1.612 -8.856 1.00 0.00 C ATOM 409 NZ LYS A 25 -12.075 2.939 -8.278 1.00 0.00 N ATOM 0 H LYS A 25 -13.602 -2.203 -4.501 1.00 0.00 H new ATOM 0 HA LYS A 25 -14.504 0.421 -4.788 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.957 -1.470 -6.263 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.164 -0.871 -7.383 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -13.562 1.503 -6.685 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -12.278 0.847 -5.689 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.924 0.801 -7.523 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.973 -0.410 -8.234 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.921 1.455 -9.812 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.492 1.528 -9.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.891 3.615 -9.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.867 3.282 -7.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.225 2.849 -7.686 1.00 0.00 H new ATOM 423 N ALA A 26 -16.654 0.545 -6.157 1.00 0.00 N ATOM 424 CA ALA A 26 -18.040 0.553 -6.705 1.00 0.00 C ATOM 425 C ALA A 26 -18.056 1.299 -8.040 1.00 0.00 C ATOM 426 O ALA A 26 -17.685 0.701 -9.036 1.00 0.00 O ATOM 427 CB ALA A 26 -18.977 1.254 -5.718 1.00 0.00 C ATOM 428 OXT ALA A 26 -18.438 2.459 -8.044 1.00 0.00 O ATOM 0 H ALA A 26 -16.228 1.465 -6.040 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.375 -0.473 -6.857 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -19.990 1.259 -6.120 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -18.967 0.723 -4.766 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -18.642 2.280 -5.564 1.00 0.00 H new TER 434 ALA A 26