USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 331 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 GLN :FLIP amide:sc= 0.125 F(o=-0.45,f=0.38) USER MOD Set 1.2: A 38 ASN :FLIP amide:sc= 0.253 F(o=-0.63,f=0.38) USER MOD Set 2.1: A 32 TYR OH : rot 49:sc= 1.36 USER MOD Set 2.2: A 40 MET CE :methyl -169:sc= 0 (180deg=-0.117) USER MOD Single : A 7 MET CE :methyl 141:sc= -1.11 (180deg=-2.62) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.513 USER MOD Single : A 10 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0365) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 140:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 139:sc= -0.231 (180deg=-1.01) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.342 USER MOD Single : A 31 SER OG : rot 180:sc= -1.61! USER MOD Single : A 33 HIS : no HE2:sc= 1.17 K(o=1.2,f=-4.2!) USER MOD Single : A 35 GLN : amide:sc= -1.26 K(o=-1.3,f=-5.6!) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 ASN : amide:sc= -0.0157 K(o=-0.016,f=-1.4!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 34 N VAL A 6 1.631 1.405 10.362 1.00 0.00 N ATOM 35 CA VAL A 6 1.081 2.425 9.464 1.00 0.00 C ATOM 36 C VAL A 6 1.808 2.444 8.119 1.00 0.00 C ATOM 37 O VAL A 6 2.923 1.943 7.987 1.00 0.00 O ATOM 38 CB VAL A 6 1.086 3.839 10.118 1.00 0.00 C ATOM 39 CG1 VAL A 6 2.197 4.733 9.575 1.00 0.00 C ATOM 40 CG2 VAL A 6 -0.266 4.514 9.944 1.00 0.00 C ATOM 0 HA VAL A 6 0.042 2.152 9.278 1.00 0.00 H new ATOM 0 HB VAL A 6 1.282 3.693 11.180 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.154 5.706 10.065 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.164 4.271 9.771 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.068 4.862 8.500 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.243 5.500 10.407 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.487 4.617 8.882 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.039 3.909 10.418 1.00 0.00 H new ATOM 50 N MET A 7 1.153 2.992 7.110 1.00 0.00 N ATOM 51 CA MET A 7 1.764 3.104 5.802 1.00 0.00 C ATOM 52 C MET A 7 1.690 4.540 5.305 1.00 0.00 C ATOM 53 O MET A 7 0.634 5.012 4.874 1.00 0.00 O ATOM 54 CB MET A 7 1.086 2.163 4.807 1.00 0.00 C ATOM 55 CG MET A 7 1.756 2.142 3.442 1.00 0.00 C ATOM 56 SD MET A 7 0.915 1.069 2.263 1.00 0.00 S ATOM 57 CE MET A 7 -0.655 1.916 2.105 1.00 0.00 C ATOM 0 H MET A 7 0.205 3.363 7.173 1.00 0.00 H new ATOM 0 HA MET A 7 2.812 2.817 5.887 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.083 1.153 5.217 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.045 2.462 4.688 1.00 0.00 H new ATOM 0 HG2 MET A 7 1.789 3.156 3.043 1.00 0.00 H new ATOM 0 HG3 MET A 7 2.788 1.811 3.555 1.00 0.00 H new ATOM 0 HE1 MET A 7 -0.983 1.883 1.066 1.00 0.00 H new ATOM 0 HE2 MET A 7 -1.397 1.427 2.735 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.541 2.954 2.417 1.00 0.00 H new ATOM 67 N ALA A 8 2.807 5.239 5.399 1.00 0.00 N ATOM 68 CA ALA A 8 2.903 6.581 4.860 1.00 0.00 C ATOM 69 C ALA A 8 2.952 6.502 3.344 1.00 0.00 C ATOM 70 O ALA A 8 3.656 5.662 2.784 1.00 0.00 O ATOM 71 CB ALA A 8 4.127 7.296 5.409 1.00 0.00 C ATOM 0 H ALA A 8 3.659 4.898 5.844 1.00 0.00 H new ATOM 0 HA ALA A 8 2.028 7.157 5.161 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.179 8.301 4.991 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.056 7.358 6.495 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.025 6.742 5.135 1.00 0.00 H new ATOM 77 N THR A 9 2.190 7.349 2.684 1.00 0.00 N ATOM 78 CA THR A 9 2.054 7.270 1.240 1.00 0.00 C ATOM 79 C THR A 9 2.342 8.623 0.580 1.00 0.00 C ATOM 80 O THR A 9 2.190 9.677 1.204 1.00 0.00 O ATOM 81 CB THR A 9 0.634 6.815 0.883 1.00 0.00 C ATOM 82 OG1 THR A 9 0.012 6.235 2.039 1.00 0.00 O ATOM 83 CG2 THR A 9 0.639 5.791 -0.234 1.00 0.00 C ATOM 0 H THR A 9 1.655 8.100 3.121 1.00 0.00 H new ATOM 0 HA THR A 9 2.781 6.548 0.867 1.00 0.00 H new ATOM 0 HB THR A 9 0.079 7.691 0.546 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.896 5.946 1.811 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.385 5.493 -0.459 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.094 6.226 -1.124 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.212 4.917 0.076 1.00 0.00 H new ATOM 91 N LYS A 10 2.740 8.567 -0.687 1.00 0.00 N ATOM 92 CA LYS A 10 3.155 9.738 -1.458 1.00 0.00 C ATOM 93 C LYS A 10 2.038 10.773 -1.582 1.00 0.00 C ATOM 94 O LYS A 10 2.270 11.970 -1.402 1.00 0.00 O ATOM 95 CB LYS A 10 3.593 9.287 -2.856 1.00 0.00 C ATOM 96 CG LYS A 10 3.916 10.419 -3.818 1.00 0.00 C ATOM 97 CD LYS A 10 4.520 9.889 -5.108 1.00 0.00 C ATOM 98 CE LYS A 10 3.572 8.932 -5.824 1.00 0.00 C ATOM 99 NZ LYS A 10 2.342 9.616 -6.305 1.00 0.00 N ATOM 0 H LYS A 10 2.785 7.696 -1.216 1.00 0.00 H new ATOM 0 HA LYS A 10 3.982 10.212 -0.929 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.472 8.650 -2.758 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.802 8.675 -3.290 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.008 10.980 -4.042 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.611 11.113 -3.346 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.761 10.723 -5.767 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.456 9.376 -4.888 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.088 8.478 -6.670 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.295 8.123 -5.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.784 8.958 -6.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.775 9.925 -5.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.606 10.444 -6.876 1.00 0.00 H new ATOM 113 N ASP A 11 0.828 10.312 -1.869 1.00 0.00 N ATOM 114 CA ASP A 11 -0.291 11.212 -2.161 1.00 0.00 C ATOM 115 C ASP A 11 -0.861 11.847 -0.886 1.00 0.00 C ATOM 116 O ASP A 11 -2.048 12.168 -0.814 1.00 0.00 O ATOM 117 CB ASP A 11 -1.384 10.449 -2.915 1.00 0.00 C ATOM 118 CG ASP A 11 -2.293 11.364 -3.715 1.00 0.00 C ATOM 119 OD1 ASP A 11 -1.852 11.856 -4.772 1.00 0.00 O ATOM 120 OD2 ASP A 11 -3.453 11.584 -3.311 1.00 0.00 O ATOM 0 H ASP A 11 0.591 9.321 -1.907 1.00 0.00 H new ATOM 0 HA ASP A 11 0.083 12.023 -2.786 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.920 9.727 -3.587 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.983 9.882 -2.202 1.00 0.00 H new ATOM 125 N GLY A 12 -0.005 12.025 0.115 1.00 0.00 N ATOM 126 CA GLY A 12 -0.383 12.743 1.314 1.00 0.00 C ATOM 127 C GLY A 12 -1.363 11.985 2.172 1.00 0.00 C ATOM 128 O GLY A 12 -2.522 12.376 2.290 1.00 0.00 O ATOM 0 H GLY A 12 0.955 11.679 0.114 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.511 12.959 1.898 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.820 13.702 1.034 1.00 0.00 H new ATOM 132 N ARG A 13 -0.905 10.894 2.768 1.00 0.00 N ATOM 133 CA ARG A 13 -1.738 10.122 3.677 1.00 0.00 C ATOM 134 C ARG A 13 -0.891 9.173 4.512 1.00 0.00 C ATOM 135 O ARG A 13 0.101 8.620 4.035 1.00 0.00 O ATOM 136 CB ARG A 13 -2.798 9.320 2.907 1.00 0.00 C ATOM 137 CG ARG A 13 -2.206 8.342 1.903 1.00 0.00 C ATOM 138 CD ARG A 13 -2.421 8.797 0.473 1.00 0.00 C ATOM 139 NE ARG A 13 -3.706 8.350 -0.049 1.00 0.00 N ATOM 140 CZ ARG A 13 -4.549 9.114 -0.735 1.00 0.00 C ATOM 141 NH1 ARG A 13 -4.292 10.403 -0.931 1.00 0.00 N ATOM 142 NH2 ARG A 13 -5.665 8.582 -1.211 1.00 0.00 N ATOM 0 H ARG A 13 0.037 10.524 2.639 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.241 10.827 4.339 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.414 8.770 3.618 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.457 10.012 2.383 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.138 8.231 2.091 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.658 7.360 2.043 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.368 9.885 0.426 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.619 8.411 -0.156 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.977 7.382 0.125 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.440 10.816 -0.553 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.947 10.979 -1.459 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.869 7.596 -1.049 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.320 9.159 -1.739 1.00 0.00 H new ATOM 156 N MET A 14 -1.274 9.009 5.765 1.00 0.00 N ATOM 157 CA MET A 14 -0.690 7.993 6.619 1.00 0.00 C ATOM 158 C MET A 14 -1.748 6.942 6.898 1.00 0.00 C ATOM 159 O MET A 14 -2.502 7.041 7.864 1.00 0.00 O ATOM 160 CB MET A 14 -0.159 8.591 7.929 1.00 0.00 C ATOM 161 CG MET A 14 1.080 9.462 7.759 1.00 0.00 C ATOM 162 SD MET A 14 0.751 11.021 6.906 1.00 0.00 S ATOM 163 CE MET A 14 2.401 11.708 6.816 1.00 0.00 C ATOM 0 H MET A 14 -1.994 9.573 6.217 1.00 0.00 H new ATOM 0 HA MET A 14 0.163 7.543 6.112 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.947 9.186 8.390 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.073 7.779 8.619 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.502 9.676 8.741 1.00 0.00 H new ATOM 0 HG3 MET A 14 1.833 8.904 7.203 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.366 12.675 6.314 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.797 11.837 7.823 1.00 0.00 H new ATOM 0 HE3 MET A 14 3.047 11.032 6.256 1.00 0.00 H new ATOM 173 N ILE A 15 -1.831 5.958 6.018 1.00 0.00 N ATOM 174 CA ILE A 15 -2.905 4.984 6.067 1.00 0.00 C ATOM 175 C ILE A 15 -2.705 4.005 7.217 1.00 0.00 C ATOM 176 O ILE A 15 -1.659 3.358 7.322 1.00 0.00 O ATOM 177 CB ILE A 15 -3.009 4.207 4.738 1.00 0.00 C ATOM 178 CG1 ILE A 15 -3.136 5.185 3.568 1.00 0.00 C ATOM 179 CG2 ILE A 15 -4.199 3.262 4.766 1.00 0.00 C ATOM 180 CD1 ILE A 15 -3.205 4.515 2.211 1.00 0.00 C ATOM 0 H ILE A 15 -1.165 5.814 5.259 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.833 5.532 6.229 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.103 3.616 4.607 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.031 5.790 3.709 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.285 5.866 3.583 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.257 2.722 3.821 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.080 2.551 5.583 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.115 3.834 4.914 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.294 5.275 1.434 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.299 3.932 2.046 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.072 3.855 2.175 1.00 0.00 H new ATOM 192 N LEU A 16 -3.704 3.919 8.090 1.00 0.00 N ATOM 193 CA LEU A 16 -3.690 2.944 9.170 1.00 0.00 C ATOM 194 C LEU A 16 -3.832 1.552 8.580 1.00 0.00 C ATOM 195 O LEU A 16 -4.887 1.187 8.061 1.00 0.00 O ATOM 196 CB LEU A 16 -4.819 3.214 10.175 1.00 0.00 C ATOM 197 CG LEU A 16 -4.575 4.362 11.169 1.00 0.00 C ATOM 198 CD1 LEU A 16 -3.301 4.123 11.967 1.00 0.00 C ATOM 199 CD2 LEU A 16 -4.517 5.708 10.461 1.00 0.00 C ATOM 0 H LEU A 16 -4.532 4.514 8.069 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.745 3.024 9.707 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.731 3.430 9.618 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.000 2.301 10.742 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.418 4.384 11.860 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.148 4.947 12.664 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.390 3.190 12.523 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.452 4.061 11.287 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.343 6.497 11.193 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.705 5.702 9.734 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.461 5.890 9.948 1.00 0.00 H new ATOM 211 N THR A 17 -2.758 0.788 8.639 1.00 0.00 N ATOM 212 CA THR A 17 -2.691 -0.478 7.944 1.00 0.00 C ATOM 213 C THR A 17 -2.198 -1.583 8.858 1.00 0.00 C ATOM 214 O THR A 17 -1.542 -1.317 9.871 1.00 0.00 O ATOM 215 CB THR A 17 -1.726 -0.383 6.745 1.00 0.00 C ATOM 216 OG1 THR A 17 -0.460 0.130 7.181 1.00 0.00 O ATOM 217 CG2 THR A 17 -2.283 0.514 5.657 1.00 0.00 C ATOM 0 H THR A 17 -1.917 1.026 9.165 1.00 0.00 H new ATOM 0 HA THR A 17 -3.700 -0.711 7.603 1.00 0.00 H new ATOM 0 HB THR A 17 -1.602 -1.385 6.334 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.262 -0.352 6.727 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.578 0.559 4.827 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.233 0.112 5.305 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.438 1.516 6.056 1.00 0.00 H new ATOM 225 N ASP A 18 -2.533 -2.816 8.507 1.00 0.00 N ATOM 226 CA ASP A 18 -1.877 -3.971 9.087 1.00 0.00 C ATOM 227 C ASP A 18 -0.442 -3.975 8.576 1.00 0.00 C ATOM 228 O ASP A 18 -0.202 -4.189 7.387 1.00 0.00 O ATOM 229 CB ASP A 18 -2.616 -5.248 8.693 1.00 0.00 C ATOM 230 CG ASP A 18 -1.932 -6.504 9.176 1.00 0.00 C ATOM 231 OD1 ASP A 18 -2.126 -6.873 10.355 1.00 0.00 O ATOM 232 OD2 ASP A 18 -1.225 -7.144 8.370 1.00 0.00 O ATOM 0 H ASP A 18 -3.256 -3.039 7.823 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.883 -3.925 10.176 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.628 -5.214 9.098 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.708 -5.287 7.608 1.00 0.00 H new ATOM 237 N GLY A 19 0.493 -3.690 9.470 1.00 0.00 N ATOM 238 CA GLY A 19 1.846 -3.307 9.053 1.00 0.00 C ATOM 239 C GLY A 19 2.629 -4.448 8.459 1.00 0.00 C ATOM 240 O GLY A 19 3.284 -5.184 9.196 1.00 0.00 O ATOM 0 H GLY A 19 0.349 -3.714 10.479 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.779 -2.501 8.322 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.387 -2.913 9.914 1.00 0.00 H new ATOM 244 N LYS A 20 2.608 -4.544 7.124 1.00 0.00 N ATOM 245 CA LYS A 20 2.938 -5.787 6.439 1.00 0.00 C ATOM 246 C LYS A 20 2.348 -5.843 5.031 1.00 0.00 C ATOM 247 O LYS A 20 1.458 -6.648 4.750 1.00 0.00 O ATOM 248 CB LYS A 20 2.496 -7.031 7.220 1.00 0.00 C ATOM 249 CG LYS A 20 3.681 -7.850 7.712 1.00 0.00 C ATOM 250 CD LYS A 20 3.268 -8.925 8.697 1.00 0.00 C ATOM 251 CE LYS A 20 4.484 -9.540 9.367 1.00 0.00 C ATOM 252 NZ LYS A 20 5.319 -8.505 10.038 1.00 0.00 N ATOM 0 H LYS A 20 2.365 -3.773 6.502 1.00 0.00 H new ATOM 0 HA LYS A 20 4.026 -5.794 6.369 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.888 -6.726 8.072 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.865 -7.652 6.584 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.179 -8.313 6.860 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.407 -7.188 8.184 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.608 -8.498 9.452 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.702 -9.700 8.180 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.162 -10.280 10.099 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.083 -10.067 8.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.649 -8.867 10.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.139 -8.279 9.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.753 -7.646 10.188 1.00 0.00 H new ATOM 266 N PRO A 21 2.813 -4.962 4.130 1.00 0.00 N ATOM 267 CA PRO A 21 2.365 -4.943 2.749 1.00 0.00 C ATOM 268 C PRO A 21 3.181 -5.897 1.882 1.00 0.00 C ATOM 269 O PRO A 21 4.324 -6.221 2.208 1.00 0.00 O ATOM 270 CB PRO A 21 2.597 -3.489 2.310 1.00 0.00 C ATOM 271 CG PRO A 21 3.371 -2.828 3.416 1.00 0.00 C ATOM 272 CD PRO A 21 3.805 -3.912 4.370 1.00 0.00 C ATOM 0 HA PRO A 21 1.328 -5.264 2.648 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.151 -3.451 1.372 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.649 -2.979 2.141 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.236 -2.299 3.016 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.754 -2.090 3.928 1.00 0.00 H new ATOM 0 HD2 PRO A 21 4.818 -4.255 4.160 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.792 -3.571 5.405 1.00 0.00 H new ATOM 280 N GLU A 22 2.588 -6.354 0.792 1.00 0.00 N ATOM 281 CA GLU A 22 3.274 -7.234 -0.136 1.00 0.00 C ATOM 282 C GLU A 22 3.387 -6.578 -1.501 1.00 0.00 C ATOM 283 O GLU A 22 2.389 -6.366 -2.188 1.00 0.00 O ATOM 284 CB GLU A 22 2.540 -8.572 -0.254 1.00 0.00 C ATOM 285 CG GLU A 22 3.399 -9.774 0.105 1.00 0.00 C ATOM 286 CD GLU A 22 4.615 -9.920 -0.789 1.00 0.00 C ATOM 287 OE1 GLU A 22 5.643 -9.266 -0.511 1.00 0.00 O ATOM 288 OE2 GLU A 22 4.554 -10.698 -1.763 1.00 0.00 O ATOM 0 H GLU A 22 1.629 -6.128 0.528 1.00 0.00 H new ATOM 0 HA GLU A 22 4.277 -7.422 0.248 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.665 -8.555 0.396 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.177 -8.688 -1.275 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.725 -9.684 1.141 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.795 -10.679 0.038 1.00 0.00 H new ATOM 295 N ILE A 23 4.603 -6.226 -1.870 1.00 0.00 N ATOM 296 CA ILE A 23 4.860 -5.638 -3.169 1.00 0.00 C ATOM 297 C ILE A 23 5.125 -6.730 -4.195 1.00 0.00 C ATOM 298 O ILE A 23 6.220 -7.302 -4.243 1.00 0.00 O ATOM 299 CB ILE A 23 6.061 -4.671 -3.129 1.00 0.00 C ATOM 300 CG1 ILE A 23 5.881 -3.653 -1.999 1.00 0.00 C ATOM 301 CG2 ILE A 23 6.214 -3.968 -4.474 1.00 0.00 C ATOM 302 CD1 ILE A 23 7.041 -2.692 -1.853 1.00 0.00 C ATOM 0 H ILE A 23 5.431 -6.338 -1.286 1.00 0.00 H new ATOM 0 HA ILE A 23 3.974 -5.070 -3.453 1.00 0.00 H new ATOM 0 HB ILE A 23 6.970 -5.240 -2.935 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.969 -3.083 -2.178 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.744 -4.188 -1.059 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.065 -3.288 -4.434 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.379 -4.710 -5.256 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.308 -3.403 -4.695 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.841 -2.002 -1.033 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.953 -3.251 -1.642 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.166 -2.129 -2.778 1.00 0.00 H new ATOM 314 N ASP A 24 4.112 -7.042 -4.990 1.00 0.00 N ATOM 315 CA ASP A 24 4.240 -8.063 -6.020 1.00 0.00 C ATOM 316 C ASP A 24 5.148 -7.567 -7.134 1.00 0.00 C ATOM 317 O ASP A 24 4.911 -6.509 -7.718 1.00 0.00 O ATOM 318 CB ASP A 24 2.866 -8.464 -6.564 1.00 0.00 C ATOM 319 CG ASP A 24 2.063 -9.271 -5.560 1.00 0.00 C ATOM 320 OD1 ASP A 24 2.427 -10.442 -5.310 1.00 0.00 O ATOM 321 OD2 ASP A 24 1.066 -8.746 -5.018 1.00 0.00 O ATOM 0 H ASP A 24 3.193 -6.603 -4.942 1.00 0.00 H new ATOM 0 HA ASP A 24 4.690 -8.952 -5.578 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.309 -7.567 -6.835 1.00 0.00 H new ATOM 0 HB3 ASP A 24 2.995 -9.047 -7.476 1.00 0.00 H new ATOM 326 N ASP A 25 6.182 -8.344 -7.428 1.00 0.00 N ATOM 327 CA ASP A 25 7.260 -7.899 -8.302 1.00 0.00 C ATOM 328 C ASP A 25 6.822 -7.864 -9.756 1.00 0.00 C ATOM 329 O ASP A 25 7.332 -7.071 -10.546 1.00 0.00 O ATOM 330 CB ASP A 25 8.478 -8.818 -8.169 1.00 0.00 C ATOM 331 CG ASP A 25 9.062 -8.846 -6.771 1.00 0.00 C ATOM 332 OD1 ASP A 25 9.921 -7.991 -6.459 1.00 0.00 O ATOM 333 OD2 ASP A 25 8.672 -9.732 -5.980 1.00 0.00 O ATOM 0 H ASP A 25 6.297 -9.293 -7.071 1.00 0.00 H new ATOM 0 HA ASP A 25 7.527 -6.889 -7.992 1.00 0.00 H new ATOM 0 HB2 ASP A 25 8.193 -9.830 -8.456 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.247 -8.493 -8.869 1.00 0.00 H new ATOM 338 N ASP A 26 5.880 -8.725 -10.111 1.00 0.00 N ATOM 339 CA ASP A 26 5.454 -8.835 -11.497 1.00 0.00 C ATOM 340 C ASP A 26 4.623 -7.623 -11.926 1.00 0.00 C ATOM 341 O ASP A 26 4.948 -6.958 -12.908 1.00 0.00 O ATOM 342 CB ASP A 26 4.658 -10.119 -11.721 1.00 0.00 C ATOM 343 CG ASP A 26 4.186 -10.252 -13.153 1.00 0.00 C ATOM 344 OD1 ASP A 26 5.015 -10.557 -14.033 1.00 0.00 O ATOM 345 OD2 ASP A 26 2.983 -10.041 -13.408 1.00 0.00 O ATOM 0 H ASP A 26 5.400 -9.352 -9.465 1.00 0.00 H new ATOM 0 HA ASP A 26 6.354 -8.866 -12.111 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.276 -10.978 -11.462 1.00 0.00 H new ATOM 0 HB3 ASP A 26 3.797 -10.133 -11.053 1.00 0.00 H new ATOM 350 N THR A 27 3.556 -7.337 -11.187 1.00 0.00 N ATOM 351 CA THR A 27 2.672 -6.231 -11.531 1.00 0.00 C ATOM 352 C THR A 27 3.190 -4.908 -10.968 1.00 0.00 C ATOM 353 O THR A 27 2.853 -3.837 -11.474 1.00 0.00 O ATOM 354 CB THR A 27 1.234 -6.478 -11.027 1.00 0.00 C ATOM 355 OG1 THR A 27 0.396 -5.365 -11.360 1.00 0.00 O ATOM 356 CG2 THR A 27 1.212 -6.722 -9.519 1.00 0.00 C ATOM 0 H THR A 27 3.284 -7.853 -10.350 1.00 0.00 H new ATOM 0 HA THR A 27 2.656 -6.169 -12.619 1.00 0.00 H new ATOM 0 HB THR A 27 0.852 -7.372 -11.519 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.514 -5.533 -11.037 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.186 -6.893 -9.193 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.818 -7.597 -9.283 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.616 -5.851 -9.004 1.00 0.00 H new ATOM 364 N GLY A 28 4.001 -4.984 -9.922 1.00 0.00 N ATOM 365 CA GLY A 28 4.550 -3.786 -9.329 1.00 0.00 C ATOM 366 C GLY A 28 3.527 -3.059 -8.488 1.00 0.00 C ATOM 367 O GLY A 28 3.437 -1.830 -8.525 1.00 0.00 O ATOM 0 H GLY A 28 4.287 -5.855 -9.475 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.410 -4.047 -8.712 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.912 -3.124 -10.115 1.00 0.00 H new ATOM 371 N LEU A 29 2.745 -3.818 -7.737 1.00 0.00 N ATOM 372 CA LEU A 29 1.716 -3.238 -6.891 1.00 0.00 C ATOM 373 C LEU A 29 2.024 -3.498 -5.426 1.00 0.00 C ATOM 374 O LEU A 29 2.684 -4.480 -5.088 1.00 0.00 O ATOM 375 CB LEU A 29 0.336 -3.807 -7.243 1.00 0.00 C ATOM 376 CG LEU A 29 -0.113 -3.596 -8.693 1.00 0.00 C ATOM 377 CD1 LEU A 29 -1.508 -4.160 -8.905 1.00 0.00 C ATOM 378 CD2 LEU A 29 -0.076 -2.122 -9.064 1.00 0.00 C ATOM 0 H LEU A 29 2.803 -4.836 -7.696 1.00 0.00 H new ATOM 0 HA LEU A 29 1.703 -2.162 -7.065 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.339 -4.877 -7.034 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.404 -3.355 -6.582 1.00 0.00 H new ATOM 0 HG LEU A 29 0.581 -4.128 -9.343 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.811 -4.002 -9.940 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.506 -5.228 -8.687 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.209 -3.656 -8.240 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.399 -1.999 -10.098 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.743 -1.564 -8.406 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.941 -1.745 -8.954 1.00 0.00 H new ATOM 390 N VAL A 30 1.552 -2.612 -4.564 1.00 0.00 N ATOM 391 CA VAL A 30 1.745 -2.766 -3.131 1.00 0.00 C ATOM 392 C VAL A 30 0.440 -3.187 -2.471 1.00 0.00 C ATOM 393 O VAL A 30 -0.463 -2.370 -2.274 1.00 0.00 O ATOM 394 CB VAL A 30 2.251 -1.465 -2.474 1.00 0.00 C ATOM 395 CG1 VAL A 30 2.515 -1.670 -0.986 1.00 0.00 C ATOM 396 CG2 VAL A 30 3.502 -0.959 -3.172 1.00 0.00 C ATOM 0 H VAL A 30 1.031 -1.777 -4.832 1.00 0.00 H new ATOM 0 HA VAL A 30 2.503 -3.536 -2.987 1.00 0.00 H new ATOM 0 HB VAL A 30 1.470 -0.712 -2.580 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.871 -0.738 -0.548 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.593 -1.975 -0.491 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.271 -2.444 -0.854 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.841 -0.041 -2.692 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.286 -1.713 -3.106 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.278 -0.759 -4.220 1.00 0.00 H new ATOM 406 N SER A 31 0.337 -4.465 -2.157 1.00 0.00 N ATOM 407 CA SER A 31 -0.856 -5.003 -1.530 1.00 0.00 C ATOM 408 C SER A 31 -0.773 -4.868 -0.010 1.00 0.00 C ATOM 409 O SER A 31 -0.011 -5.578 0.644 1.00 0.00 O ATOM 410 CB SER A 31 -1.032 -6.468 -1.928 1.00 0.00 C ATOM 411 OG SER A 31 -0.977 -6.609 -3.337 1.00 0.00 O ATOM 0 H SER A 31 1.070 -5.154 -2.327 1.00 0.00 H new ATOM 0 HA SER A 31 -1.721 -4.435 -1.873 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.252 -7.073 -1.465 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.987 -6.840 -1.556 1.00 0.00 H new ATOM 0 HG SER A 31 -1.090 -7.553 -3.576 1.00 0.00 H new ATOM 417 N TYR A 32 -1.544 -3.942 0.546 1.00 0.00 N ATOM 418 CA TYR A 32 -1.537 -3.714 1.987 1.00 0.00 C ATOM 419 C TYR A 32 -2.838 -4.191 2.613 1.00 0.00 C ATOM 420 O TYR A 32 -3.809 -4.473 1.911 1.00 0.00 O ATOM 421 CB TYR A 32 -1.311 -2.232 2.314 1.00 0.00 C ATOM 422 CG TYR A 32 -2.500 -1.327 2.052 1.00 0.00 C ATOM 423 CD1 TYR A 32 -2.699 -0.738 0.812 1.00 0.00 C ATOM 424 CD2 TYR A 32 -3.406 -1.033 3.065 1.00 0.00 C ATOM 425 CE1 TYR A 32 -3.761 0.119 0.592 1.00 0.00 C ATOM 426 CE2 TYR A 32 -4.474 -0.186 2.851 1.00 0.00 C ATOM 427 CZ TYR A 32 -4.644 0.392 1.614 1.00 0.00 C ATOM 428 OH TYR A 32 -5.696 1.254 1.402 1.00 0.00 O ATOM 0 H TYR A 32 -2.180 -3.339 0.024 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.711 -4.288 2.407 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.033 -2.146 3.364 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -0.464 -1.872 1.730 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.013 -0.952 0.006 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.271 -1.477 4.040 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.898 0.573 -0.378 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.172 0.022 3.649 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.165 1.001 0.580 1.00 0.00 H new ATOM 438 N HIS A 33 -2.857 -4.272 3.934 1.00 0.00 N ATOM 439 CA HIS A 33 -4.047 -4.710 4.644 1.00 0.00 C ATOM 440 C HIS A 33 -4.727 -3.524 5.314 1.00 0.00 C ATOM 441 O HIS A 33 -4.066 -2.692 5.937 1.00 0.00 O ATOM 442 CB HIS A 33 -3.706 -5.769 5.697 1.00 0.00 C ATOM 443 CG HIS A 33 -3.021 -6.985 5.157 1.00 0.00 C ATOM 444 ND1 HIS A 33 -1.962 -7.591 5.799 1.00 0.00 N ATOM 445 CD2 HIS A 33 -3.251 -7.715 4.040 1.00 0.00 C ATOM 446 CE1 HIS A 33 -1.566 -8.637 5.099 1.00 0.00 C ATOM 447 NE2 HIS A 33 -2.333 -8.735 4.030 1.00 0.00 N ATOM 0 H HIS A 33 -2.065 -4.041 4.534 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.725 -5.154 3.915 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.069 -5.316 6.456 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -4.625 -6.077 6.195 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -1.549 -7.279 6.678 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.013 -7.530 3.297 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.753 -9.300 5.357 1.00 0.00 H new ATOM 456 N ASP A 34 -6.042 -3.460 5.172 1.00 0.00 N ATOM 457 CA ASP A 34 -6.846 -2.405 5.788 1.00 0.00 C ATOM 458 C ASP A 34 -6.790 -2.480 7.304 1.00 0.00 C ATOM 459 O ASP A 34 -6.505 -3.534 7.877 1.00 0.00 O ATOM 460 CB ASP A 34 -8.314 -2.532 5.371 1.00 0.00 C ATOM 461 CG ASP A 34 -8.801 -1.405 4.490 1.00 0.00 C ATOM 462 OD1 ASP A 34 -8.357 -0.258 4.686 1.00 0.00 O ATOM 463 OD2 ASP A 34 -9.662 -1.667 3.623 1.00 0.00 O ATOM 0 H ASP A 34 -6.584 -4.133 4.630 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.432 -1.455 5.449 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.451 -3.477 4.845 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.934 -2.573 6.267 1.00 0.00 H new ATOM 468 N GLN A 35 -7.096 -1.362 7.944 1.00 0.00 N ATOM 469 CA GLN A 35 -7.297 -1.336 9.386 1.00 0.00 C ATOM 470 C GLN A 35 -8.494 -2.217 9.737 1.00 0.00 C ATOM 471 O GLN A 35 -8.566 -2.798 10.820 1.00 0.00 O ATOM 472 CB GLN A 35 -7.542 0.101 9.854 1.00 0.00 C ATOM 473 CG GLN A 35 -7.520 0.279 11.367 1.00 0.00 C ATOM 474 CD GLN A 35 -6.128 0.132 11.959 1.00 0.00 C ATOM 475 OE1 GLN A 35 -5.288 -0.602 11.444 1.00 0.00 O ATOM 476 NE2 GLN A 35 -5.872 0.843 13.046 1.00 0.00 N ATOM 0 H GLN A 35 -7.211 -0.458 7.487 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.407 -1.716 9.888 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.785 0.749 9.412 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.508 0.435 9.474 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -7.914 1.264 11.618 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.183 -0.455 11.824 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -6.595 1.442 13.446 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -4.952 0.792 13.484 1.00 0.00 H new ATOM 485 N GLN A 36 -9.421 -2.321 8.784 1.00 0.00 N ATOM 486 CA GLN A 36 -10.615 -3.143 8.944 1.00 0.00 C ATOM 487 C GLN A 36 -10.283 -4.622 8.774 1.00 0.00 C ATOM 488 O GLN A 36 -11.004 -5.488 9.265 1.00 0.00 O ATOM 489 CB GLN A 36 -11.676 -2.748 7.914 1.00 0.00 C ATOM 490 CG GLN A 36 -12.029 -1.273 7.926 1.00 0.00 C ATOM 491 CD GLN A 36 -13.065 -0.914 6.876 1.00 0.00 C ATOM 492 OE1 GLN A 36 -13.856 0.106 7.149 1.00 0.00 O flip ATOM 493 NE2 GLN A 36 -13.143 -1.540 5.818 1.00 0.00 N flip ATOM 0 H GLN A 36 -9.364 -1.840 7.886 1.00 0.00 H new ATOM 0 HA GLN A 36 -11.001 -2.977 9.950 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.320 -3.018 6.920 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -12.580 -3.329 8.098 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -12.406 -1.001 8.912 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -11.127 -0.685 7.757 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.514 -2.324 5.642 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.836 -1.275 5.118 1.00 0.00 H new ATOM 502 N GLY A 37 -9.191 -4.904 8.072 1.00 0.00 N ATOM 503 CA GLY A 37 -8.807 -6.279 7.820 1.00 0.00 C ATOM 504 C GLY A 37 -9.010 -6.694 6.371 1.00 0.00 C ATOM 505 O GLY A 37 -9.125 -7.884 6.071 1.00 0.00 O ATOM 0 H GLY A 37 -8.565 -4.204 7.673 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.759 -6.413 8.088 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.388 -6.937 8.466 1.00 0.00 H new ATOM 509 N ASN A 38 -9.061 -5.720 5.470 1.00 0.00 N ATOM 510 CA ASN A 38 -9.172 -6.014 4.040 1.00 0.00 C ATOM 511 C ASN A 38 -7.790 -5.975 3.399 1.00 0.00 C ATOM 512 O ASN A 38 -6.786 -5.847 4.094 1.00 0.00 O ATOM 513 CB ASN A 38 -10.081 -5.013 3.319 1.00 0.00 C ATOM 514 CG ASN A 38 -11.398 -4.764 4.021 1.00 0.00 C ATOM 515 OD1 ASN A 38 -11.513 -3.611 4.657 1.00 0.00 O flip ATOM 516 ND2 ASN A 38 -12.324 -5.566 3.940 1.00 0.00 N flip ATOM 0 H ASN A 38 -9.028 -4.726 5.698 1.00 0.00 H new ATOM 0 HA ASN A 38 -9.612 -7.007 3.943 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -9.551 -4.066 3.215 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -10.281 -5.379 2.312 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -12.195 -6.446 3.440 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -13.223 -5.353 4.373 1.00 0.00 H new ATOM 523 N ALA A 39 -7.737 -6.072 2.079 1.00 0.00 N ATOM 524 CA ALA A 39 -6.478 -5.978 1.358 1.00 0.00 C ATOM 525 C ALA A 39 -6.657 -5.175 0.074 1.00 0.00 C ATOM 526 O ALA A 39 -7.565 -5.451 -0.711 1.00 0.00 O ATOM 527 CB ALA A 39 -5.939 -7.365 1.038 1.00 0.00 C ATOM 0 H ALA A 39 -8.554 -6.216 1.485 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.758 -5.464 1.995 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -4.996 -7.273 0.498 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -5.775 -7.914 1.965 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.660 -7.902 0.421 1.00 0.00 H new ATOM 533 N MET A 40 -5.805 -4.179 -0.128 1.00 0.00 N ATOM 534 CA MET A 40 -5.851 -3.364 -1.342 1.00 0.00 C ATOM 535 C MET A 40 -4.518 -3.421 -2.068 1.00 0.00 C ATOM 536 O MET A 40 -3.496 -3.735 -1.466 1.00 0.00 O ATOM 537 CB MET A 40 -6.153 -1.893 -1.039 1.00 0.00 C ATOM 538 CG MET A 40 -7.440 -1.629 -0.281 1.00 0.00 C ATOM 539 SD MET A 40 -7.844 0.132 -0.250 1.00 0.00 S ATOM 540 CE MET A 40 -8.987 0.202 1.123 1.00 0.00 C ATOM 0 H MET A 40 -5.073 -3.913 0.531 1.00 0.00 H new ATOM 0 HA MET A 40 -6.650 -3.774 -1.959 1.00 0.00 H new ATOM 0 HB2 MET A 40 -5.323 -1.482 -0.464 1.00 0.00 H new ATOM 0 HB3 MET A 40 -6.189 -1.347 -1.982 1.00 0.00 H new ATOM 0 HG2 MET A 40 -8.256 -2.182 -0.745 1.00 0.00 H new ATOM 0 HG3 MET A 40 -7.344 -1.999 0.740 1.00 0.00 H new ATOM 0 HE1 MET A 40 -9.471 1.178 1.144 1.00 0.00 H new ATOM 0 HE2 MET A 40 -9.742 -0.575 1.008 1.00 0.00 H new ATOM 0 HE3 MET A 40 -8.445 0.046 2.056 1.00 0.00 H new ATOM 550 N GLN A 41 -4.533 -3.095 -3.351 1.00 0.00 N ATOM 551 CA GLN A 41 -3.313 -3.029 -4.144 1.00 0.00 C ATOM 552 C GLN A 41 -3.084 -1.601 -4.628 1.00 0.00 C ATOM 553 O GLN A 41 -3.817 -1.111 -5.488 1.00 0.00 O ATOM 554 CB GLN A 41 -3.404 -3.973 -5.347 1.00 0.00 C ATOM 555 CG GLN A 41 -3.486 -5.444 -4.973 1.00 0.00 C ATOM 556 CD GLN A 41 -3.706 -6.340 -6.175 1.00 0.00 C ATOM 557 OE1 GLN A 41 -2.758 -6.791 -6.817 1.00 0.00 O ATOM 558 NE2 GLN A 41 -4.961 -6.609 -6.494 1.00 0.00 N ATOM 0 H GLN A 41 -5.382 -2.870 -3.869 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.476 -3.337 -3.518 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.281 -3.709 -5.937 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.533 -3.818 -5.984 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -2.566 -5.739 -4.469 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.300 -5.590 -4.262 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -5.723 -6.218 -5.940 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -5.167 -7.207 -7.294 1.00 0.00 H new ATOM 567 N ILE A 42 -2.092 -0.924 -4.061 1.00 0.00 N ATOM 568 CA ILE A 42 -1.780 0.438 -4.473 1.00 0.00 C ATOM 569 C ILE A 42 -0.573 0.451 -5.402 1.00 0.00 C ATOM 570 O ILE A 42 0.008 -0.595 -5.698 1.00 0.00 O ATOM 571 CB ILE A 42 -1.495 1.377 -3.277 1.00 0.00 C ATOM 572 CG1 ILE A 42 -0.167 1.013 -2.605 1.00 0.00 C ATOM 573 CG2 ILE A 42 -2.639 1.329 -2.270 1.00 0.00 C ATOM 574 CD1 ILE A 42 0.489 2.185 -1.912 1.00 0.00 C ATOM 0 H ILE A 42 -1.495 -1.293 -3.321 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.665 0.809 -4.991 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.416 2.396 -3.656 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.340 0.220 -1.878 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.516 0.614 -3.355 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.419 1.996 -1.437 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -3.563 1.645 -2.754 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.754 0.311 -1.899 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.425 1.861 -1.456 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.693 2.971 -2.640 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.177 2.570 -1.139 1.00 0.00 H new ATOM 586 N ASN A 43 -0.189 1.636 -5.846 1.00 0.00 N ATOM 587 CA ASN A 43 0.943 1.781 -6.746 1.00 0.00 C ATOM 588 C ASN A 43 2.262 1.695 -5.990 1.00 0.00 C ATOM 589 O ASN A 43 2.386 2.209 -4.878 1.00 0.00 O ATOM 590 CB ASN A 43 0.874 3.109 -7.504 1.00 0.00 C ATOM 591 CG ASN A 43 -0.225 3.140 -8.551 1.00 0.00 C ATOM 592 OD1 ASN A 43 -1.304 2.574 -8.364 1.00 0.00 O ATOM 593 ND2 ASN A 43 0.055 3.772 -9.679 1.00 0.00 N ATOM 0 H ASN A 43 -0.646 2.514 -5.597 1.00 0.00 H new ATOM 0 HA ASN A 43 0.894 0.960 -7.462 1.00 0.00 H new ATOM 0 HB2 ASN A 43 0.713 3.919 -6.792 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.833 3.295 -7.987 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.633 3.802 -10.431 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.959 4.229 -9.797 1.00 0.00 H new ATOM 600 N ARG A 44 3.241 1.043 -6.607 1.00 0.00 N ATOM 601 CA ARG A 44 4.578 0.914 -6.030 1.00 0.00 C ATOM 602 C ARG A 44 5.202 2.284 -5.780 1.00 0.00 C ATOM 603 O ARG A 44 5.848 2.510 -4.763 1.00 0.00 O ATOM 604 CB ARG A 44 5.476 0.119 -6.983 1.00 0.00 C ATOM 605 CG ARG A 44 6.924 0.020 -6.531 1.00 0.00 C ATOM 606 CD ARG A 44 7.859 -0.137 -7.720 1.00 0.00 C ATOM 607 NE ARG A 44 7.804 1.028 -8.607 1.00 0.00 N ATOM 608 CZ ARG A 44 8.131 1.006 -9.900 1.00 0.00 C ATOM 609 NH1 ARG A 44 8.535 -0.120 -10.471 1.00 0.00 N ATOM 610 NH2 ARG A 44 8.043 2.115 -10.620 1.00 0.00 N ATOM 0 H ARG A 44 3.134 0.591 -7.515 1.00 0.00 H new ATOM 0 HA ARG A 44 4.488 0.392 -5.077 1.00 0.00 H new ATOM 0 HB2 ARG A 44 5.071 -0.887 -7.093 1.00 0.00 H new ATOM 0 HB3 ARG A 44 5.445 0.584 -7.968 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.194 0.913 -5.967 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.041 -0.829 -5.858 1.00 0.00 H new ATOM 0 HD2 ARG A 44 8.880 -0.277 -7.365 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.591 -1.034 -8.279 1.00 0.00 H new ATOM 0 HE ARG A 44 7.495 1.915 -8.209 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.597 -0.977 -9.921 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.783 -0.130 -11.460 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.726 2.982 -10.185 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.292 2.102 -11.609 1.00 0.00 H new ATOM 624 N ASP A 45 5.007 3.188 -6.725 1.00 0.00 N ATOM 625 CA ASP A 45 5.591 4.523 -6.654 1.00 0.00 C ATOM 626 C ASP A 45 4.848 5.380 -5.641 1.00 0.00 C ATOM 627 O ASP A 45 5.364 6.393 -5.164 1.00 0.00 O ATOM 628 CB ASP A 45 5.532 5.197 -8.027 1.00 0.00 C ATOM 629 CG ASP A 45 5.986 4.278 -9.138 1.00 0.00 C ATOM 630 OD1 ASP A 45 5.174 3.442 -9.582 1.00 0.00 O ATOM 631 OD2 ASP A 45 7.158 4.371 -9.557 1.00 0.00 O ATOM 0 H ASP A 45 4.444 3.022 -7.559 1.00 0.00 H new ATOM 0 HA ASP A 45 6.630 4.424 -6.341 1.00 0.00 H new ATOM 0 HB2 ASP A 45 4.512 5.525 -8.224 1.00 0.00 H new ATOM 0 HB3 ASP A 45 6.158 6.089 -8.018 1.00 0.00 H new ATOM 636 N ASP A 46 3.632 4.968 -5.313 1.00 0.00 N ATOM 637 CA ASP A 46 2.767 5.762 -4.457 1.00 0.00 C ATOM 638 C ASP A 46 3.054 5.506 -2.986 1.00 0.00 C ATOM 639 O ASP A 46 2.934 6.407 -2.165 1.00 0.00 O ATOM 640 CB ASP A 46 1.299 5.485 -4.772 1.00 0.00 C ATOM 641 CG ASP A 46 0.362 6.430 -4.048 1.00 0.00 C ATOM 642 OD1 ASP A 46 0.519 7.663 -4.206 1.00 0.00 O ATOM 643 OD2 ASP A 46 -0.540 5.942 -3.339 1.00 0.00 O ATOM 0 H ASP A 46 3.223 4.088 -5.627 1.00 0.00 H new ATOM 0 HA ASP A 46 2.975 6.813 -4.659 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.139 5.572 -5.847 1.00 0.00 H new ATOM 0 HB3 ASP A 46 1.059 4.458 -4.496 1.00 0.00 H new ATOM 648 N VAL A 47 3.445 4.286 -2.647 1.00 0.00 N ATOM 649 CA VAL A 47 3.805 3.975 -1.270 1.00 0.00 C ATOM 650 C VAL A 47 5.061 4.763 -0.882 1.00 0.00 C ATOM 651 O VAL A 47 5.950 4.976 -1.709 1.00 0.00 O ATOM 652 CB VAL A 47 4.032 2.458 -1.063 1.00 0.00 C ATOM 653 CG1 VAL A 47 5.255 1.980 -1.818 1.00 0.00 C ATOM 654 CG2 VAL A 47 4.148 2.117 0.413 1.00 0.00 C ATOM 0 H VAL A 47 3.521 3.504 -3.297 1.00 0.00 H new ATOM 0 HA VAL A 47 2.975 4.266 -0.626 1.00 0.00 H new ATOM 0 HB VAL A 47 3.162 1.938 -1.464 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.389 0.911 -1.654 1.00 0.00 H new ATOM 0 HG12 VAL A 47 5.122 2.170 -2.883 1.00 0.00 H new ATOM 0 HG13 VAL A 47 6.135 2.515 -1.461 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.307 1.045 0.527 1.00 0.00 H new ATOM 0 HG22 VAL A 47 4.990 2.657 0.846 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.230 2.404 0.926 1.00 0.00 H new ATOM 664 N SER A 48 5.124 5.222 0.359 1.00 0.00 N ATOM 665 CA SER A 48 6.215 6.085 0.784 1.00 0.00 C ATOM 666 C SER A 48 7.027 5.450 1.920 1.00 0.00 C ATOM 667 O SER A 48 8.180 5.061 1.723 1.00 0.00 O ATOM 668 CB SER A 48 5.655 7.453 1.196 1.00 0.00 C ATOM 669 OG SER A 48 6.688 8.348 1.584 1.00 0.00 O ATOM 0 H SER A 48 4.438 5.013 1.084 1.00 0.00 H new ATOM 0 HA SER A 48 6.899 6.220 -0.054 1.00 0.00 H new ATOM 0 HB2 SER A 48 5.095 7.882 0.365 1.00 0.00 H new ATOM 0 HB3 SER A 48 4.954 7.326 2.021 1.00 0.00 H new ATOM 0 HG SER A 48 6.296 9.209 1.838 1.00 0.00 H new ATOM 675 N GLN A 49 6.430 5.324 3.101 1.00 0.00 N ATOM 676 CA GLN A 49 7.151 4.810 4.262 1.00 0.00 C ATOM 677 C GLN A 49 6.373 3.700 4.949 1.00 0.00 C ATOM 678 O GLN A 49 5.143 3.687 4.932 1.00 0.00 O ATOM 679 CB GLN A 49 7.422 5.918 5.284 1.00 0.00 C ATOM 680 CG GLN A 49 8.343 7.023 4.799 1.00 0.00 C ATOM 681 CD GLN A 49 8.639 8.032 5.890 1.00 0.00 C ATOM 682 OE1 GLN A 49 7.914 9.011 6.059 1.00 0.00 O ATOM 683 NE2 GLN A 49 9.709 7.805 6.636 1.00 0.00 N ATOM 0 H GLN A 49 5.456 5.569 3.280 1.00 0.00 H new ATOM 0 HA GLN A 49 8.097 4.416 3.892 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.471 6.361 5.579 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.856 5.470 6.178 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.277 6.587 4.444 1.00 0.00 H new ATOM 0 HG3 GLN A 49 7.885 7.530 3.950 1.00 0.00 H new ATOM 0 HE21 GLN A 49 10.285 6.981 6.464 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.957 8.454 7.383 1.00 0.00 H new ATOM 692 N ILE A 50 7.108 2.775 5.547 1.00 0.00 N ATOM 693 CA ILE A 50 6.519 1.739 6.382 1.00 0.00 C ATOM 694 C ILE A 50 6.804 2.076 7.844 1.00 0.00 C ATOM 695 O ILE A 50 6.169 1.559 8.761 1.00 0.00 O ATOM 696 CB ILE A 50 7.095 0.342 6.036 1.00 0.00 C ATOM 697 CG1 ILE A 50 6.972 0.069 4.531 1.00 0.00 C ATOM 698 CG2 ILE A 50 6.389 -0.752 6.831 1.00 0.00 C ATOM 699 CD1 ILE A 50 5.548 0.109 4.013 1.00 0.00 C ATOM 0 H ILE A 50 8.124 2.721 5.468 1.00 0.00 H new ATOM 0 HA ILE A 50 5.444 1.704 6.203 1.00 0.00 H new ATOM 0 HB ILE A 50 8.150 0.335 6.309 1.00 0.00 H new ATOM 0 HG12 ILE A 50 7.566 0.805 3.989 1.00 0.00 H new ATOM 0 HG13 ILE A 50 7.400 -0.910 4.313 1.00 0.00 H new ATOM 0 HG21 ILE A 50 6.812 -1.722 6.570 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.525 -0.572 7.897 1.00 0.00 H new ATOM 0 HG23 ILE A 50 5.325 -0.744 6.595 1.00 0.00 H new ATOM 0 HD11 ILE A 50 5.545 -0.093 2.942 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.953 -0.646 4.527 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.121 1.095 4.197 1.00 0.00 H new