USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 351 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 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -51:sc= 0.901 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -3.74 K(o=-3.7,f=-8.4!) USER MOD Single : A 19 TYR OH : rot 151:sc= 0.365 USER MOD Single : A 21 ASN : amide:sc= -0.092 K(o=-0.092,f=-1.2!) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -2.1 X(o=-2.1,f=-2) USER MOD Single : B 4 GLN : amide:sc= -1.66 K(o=-1.7,f=-3.6!) USER MOD Single : B 5 HIS :FLIP no HD1:sc= -0.195 F(o=-0.74,f=-0.2) USER MOD Single : B 9 SER OG : rot -45:sc= 0.0299 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 61:sc= -2.17! USER MOD Single : B 27 THR OG1 : rot -94:sc= 0.944 USER MOD Single : B 28 LYS NZ :NH3+ -115:sc= -0.219 (180deg=-1.12) USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -3.685 3.617 1.709 1.00 0.00 N ATOM 30 CA VAL A 3 -3.773 3.846 0.270 1.00 0.00 C ATOM 31 C VAL A 3 -4.078 5.310 -0.030 1.00 0.00 C ATOM 32 O VAL A 3 -3.735 5.820 -1.096 1.00 0.00 O ATOM 33 CB VAL A 3 -4.860 2.970 -0.376 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.226 3.319 0.185 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.845 3.132 -1.888 1.00 0.00 C ATOM 0 HA VAL A 3 -2.804 3.579 -0.152 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.648 1.927 -0.140 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.983 2.690 -0.283 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.231 3.152 1.262 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.447 4.366 -0.021 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.620 2.505 -2.329 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.032 4.175 -2.144 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.872 2.832 -2.276 1.00 0.00 H new ATOM 45 N GLU A 4 -4.726 5.986 0.917 1.00 0.00 N ATOM 46 CA GLU A 4 -5.070 7.392 0.745 1.00 0.00 C ATOM 47 C GLU A 4 -3.849 8.180 0.285 1.00 0.00 C ATOM 48 O GLU A 4 -3.721 8.500 -0.895 1.00 0.00 O ATOM 49 CB GLU A 4 -5.611 7.976 2.053 1.00 0.00 C ATOM 50 CG GLU A 4 -7.119 7.857 2.193 1.00 0.00 C ATOM 51 CD GLU A 4 -7.592 8.084 3.615 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.285 7.241 4.484 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.271 9.103 3.860 1.00 0.00 O ATOM 0 H GLU A 4 -5.021 5.583 1.806 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.846 7.467 -0.016 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.135 7.469 2.892 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.330 9.027 2.116 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.600 8.580 1.534 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.434 6.867 1.863 1.00 0.00 H new ATOM 60 N GLN A 5 -2.948 8.466 1.226 1.00 0.00 N ATOM 61 CA GLN A 5 -1.718 9.201 0.933 1.00 0.00 C ATOM 62 C GLN A 5 -1.124 8.761 -0.402 1.00 0.00 C ATOM 63 O GLN A 5 -0.557 9.568 -1.139 1.00 0.00 O ATOM 64 CB GLN A 5 -0.697 8.982 2.052 1.00 0.00 C ATOM 65 CG GLN A 5 0.231 10.167 2.270 1.00 0.00 C ATOM 66 CD GLN A 5 -0.285 11.125 3.324 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.076 12.022 3.030 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.161 10.941 4.562 1.00 0.00 N ATOM 0 H GLN A 5 -3.049 8.197 2.205 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.962 10.261 0.869 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.228 8.771 2.980 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.099 8.101 1.819 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.215 9.803 2.565 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.358 10.702 1.329 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.816 10.185 4.761 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.152 11.556 5.313 1.00 0.00 H new ATOM 77 N CYS A 6 -1.271 7.476 -0.708 1.00 0.00 N ATOM 78 CA CYS A 6 -0.766 6.921 -1.957 1.00 0.00 C ATOM 79 C CYS A 6 -1.528 7.483 -3.132 1.00 0.00 C ATOM 80 O CYS A 6 -0.969 8.234 -3.931 1.00 0.00 O ATOM 81 CB CYS A 6 -0.825 5.390 -1.918 1.00 0.00 C ATOM 82 SG CYS A 6 0.450 4.644 -0.852 1.00 0.00 S ATOM 0 H CYS A 6 -1.738 6.798 -0.105 1.00 0.00 H new ATOM 0 HA CYS A 6 0.278 7.209 -2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.809 5.081 -1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.713 5.003 -2.931 1.00 0.00 H new ATOM 87 N CYS A 7 -2.798 7.143 -3.251 1.00 0.00 N ATOM 88 CA CYS A 7 -3.574 7.661 -4.351 1.00 0.00 C ATOM 89 C CYS A 7 -3.686 9.187 -4.277 1.00 0.00 C ATOM 90 O CYS A 7 -4.030 9.837 -5.264 1.00 0.00 O ATOM 91 CB CYS A 7 -4.955 7.015 -4.410 1.00 0.00 C ATOM 92 SG CYS A 7 -6.073 7.755 -5.650 1.00 0.00 S ATOM 0 H CYS A 7 -3.301 6.525 -2.614 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.049 7.406 -5.272 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.839 5.954 -4.629 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.421 7.088 -3.427 1.00 0.00 H new ATOM 97 N THR A 8 -3.381 9.756 -3.110 1.00 0.00 N ATOM 98 CA THR A 8 -3.438 11.201 -2.931 1.00 0.00 C ATOM 99 C THR A 8 -2.052 11.759 -2.592 1.00 0.00 C ATOM 100 O THR A 8 -1.686 11.881 -1.423 1.00 0.00 O ATOM 101 CB THR A 8 -4.443 11.555 -1.831 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.670 12.953 -1.787 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.004 11.118 -0.454 1.00 0.00 C ATOM 0 H THR A 8 -3.093 9.238 -2.280 1.00 0.00 H new ATOM 0 HA THR A 8 -3.767 11.655 -3.866 1.00 0.00 H new ATOM 0 HB THR A 8 -5.354 11.016 -2.091 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.316 13.157 -1.079 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.762 11.400 0.276 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.872 10.036 -0.440 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.060 11.602 -0.202 1.00 0.00 H new ATOM 111 N SER A 9 -1.286 12.097 -3.628 1.00 0.00 N ATOM 112 CA SER A 9 0.061 12.646 -3.456 1.00 0.00 C ATOM 113 C SER A 9 1.093 11.541 -3.220 1.00 0.00 C ATOM 114 O SER A 9 0.833 10.366 -3.480 1.00 0.00 O ATOM 115 CB SER A 9 0.090 13.662 -2.308 1.00 0.00 C ATOM 116 OG SER A 9 0.476 13.050 -1.088 1.00 0.00 O ATOM 0 H SER A 9 -1.576 12.000 -4.601 1.00 0.00 H new ATOM 0 HA SER A 9 0.328 13.157 -4.381 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.784 14.467 -2.549 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.895 14.114 -2.195 1.00 0.00 H new ATOM 0 HG SER A 9 -0.073 12.253 -0.934 1.00 0.00 H new ATOM 122 N ILE A 10 2.272 11.935 -2.741 1.00 0.00 N ATOM 123 CA ILE A 10 3.364 10.999 -2.481 1.00 0.00 C ATOM 124 C ILE A 10 3.168 10.263 -1.153 1.00 0.00 C ATOM 125 O ILE A 10 2.865 10.879 -0.131 1.00 0.00 O ATOM 126 CB ILE A 10 4.716 11.747 -2.479 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.839 12.599 -3.743 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.879 10.776 -2.394 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.878 11.779 -5.016 1.00 0.00 C ATOM 0 H ILE A 10 2.496 12.906 -2.523 1.00 0.00 H new ATOM 0 HA ILE A 10 3.364 10.256 -3.278 1.00 0.00 H new ATOM 0 HB ILE A 10 4.748 12.392 -1.601 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.998 13.291 -3.790 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.745 13.202 -3.680 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.817 11.331 -2.394 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.802 10.195 -1.475 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.855 10.103 -3.251 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.966 12.444 -5.875 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.735 11.106 -4.989 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.961 11.196 -5.101 1.00 0.00 H new ATOM 141 N CYS A 11 3.325 8.936 -1.182 1.00 0.00 N ATOM 142 CA CYS A 11 3.146 8.109 0.015 1.00 0.00 C ATOM 143 C CYS A 11 4.370 7.223 0.279 1.00 0.00 C ATOM 144 O CYS A 11 5.490 7.571 -0.091 1.00 0.00 O ATOM 145 CB CYS A 11 1.888 7.240 -0.138 1.00 0.00 C ATOM 146 SG CYS A 11 2.103 5.773 -1.210 1.00 0.00 S ATOM 0 H CYS A 11 3.575 8.412 -2.021 1.00 0.00 H new ATOM 0 HA CYS A 11 3.029 8.775 0.870 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.569 6.908 0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.084 7.855 -0.543 1.00 0.00 H new ATOM 151 N SER A 12 4.140 6.076 0.923 1.00 0.00 N ATOM 152 CA SER A 12 5.205 5.131 1.238 1.00 0.00 C ATOM 153 C SER A 12 4.825 3.716 0.791 1.00 0.00 C ATOM 154 O SER A 12 3.897 3.098 1.331 1.00 0.00 O ATOM 155 CB SER A 12 5.501 5.143 2.738 1.00 0.00 C ATOM 156 OG SER A 12 6.135 6.350 3.124 1.00 0.00 O ATOM 0 H SER A 12 3.216 5.781 1.237 1.00 0.00 H new ATOM 0 HA SER A 12 6.101 5.437 0.698 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.572 5.022 3.296 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.138 4.296 2.993 1.00 0.00 H new ATOM 0 HG SER A 12 6.312 6.333 4.088 1.00 0.00 H new ATOM 162 N LEU A 13 5.543 3.202 -0.201 1.00 0.00 N ATOM 163 CA LEU A 13 5.275 1.867 -0.714 1.00 0.00 C ATOM 164 C LEU A 13 5.352 0.828 0.398 1.00 0.00 C ATOM 165 O LEU A 13 4.683 -0.203 0.343 1.00 0.00 O ATOM 166 CB LEU A 13 6.251 1.511 -1.834 1.00 0.00 C ATOM 167 CG LEU A 13 5.595 0.991 -3.117 1.00 0.00 C ATOM 168 CD1 LEU A 13 4.537 -0.047 -2.786 1.00 0.00 C ATOM 169 CD2 LEU A 13 4.982 2.136 -3.904 1.00 0.00 C ATOM 0 H LEU A 13 6.311 3.688 -0.663 1.00 0.00 H new ATOM 0 HA LEU A 13 4.263 1.864 -1.119 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.841 2.395 -2.077 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.945 0.755 -1.466 1.00 0.00 H new ATOM 0 HG LEU A 13 6.364 0.522 -3.731 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.080 -0.407 -3.708 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.999 -0.882 -2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.772 0.402 -2.153 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.521 1.748 -4.812 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.225 2.631 -3.296 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.760 2.852 -4.170 1.00 0.00 H new ATOM 181 N TYR A 14 6.160 1.107 1.418 1.00 0.00 N ATOM 182 CA TYR A 14 6.299 0.190 2.543 1.00 0.00 C ATOM 183 C TYR A 14 4.916 -0.160 3.082 1.00 0.00 C ATOM 184 O TYR A 14 4.656 -1.295 3.480 1.00 0.00 O ATOM 185 CB TYR A 14 7.181 0.816 3.637 1.00 0.00 C ATOM 186 CG TYR A 14 6.463 1.114 4.939 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.119 0.089 5.813 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.129 2.415 5.290 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.464 0.356 7.000 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.474 2.690 6.476 1.00 0.00 C ATOM 191 CZ TYR A 14 5.144 1.656 7.326 1.00 0.00 C ATOM 192 OH TYR A 14 4.491 1.925 8.507 1.00 0.00 O ATOM 0 H TYR A 14 6.724 1.954 1.488 1.00 0.00 H new ATOM 0 HA TYR A 14 6.786 -0.726 2.210 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.013 0.143 3.843 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.608 1.743 3.254 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.367 -0.931 5.560 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.385 3.226 4.625 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.204 -0.451 7.669 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.223 3.708 6.735 1.00 0.00 H new ATOM 0 HH TYR A 14 4.341 2.890 8.585 1.00 0.00 H new ATOM 202 N GLN A 15 4.033 0.831 3.063 1.00 0.00 N ATOM 203 CA GLN A 15 2.667 0.652 3.523 1.00 0.00 C ATOM 204 C GLN A 15 1.930 -0.328 2.620 1.00 0.00 C ATOM 205 O GLN A 15 1.177 -1.178 3.094 1.00 0.00 O ATOM 206 CB GLN A 15 1.941 1.998 3.539 1.00 0.00 C ATOM 207 CG GLN A 15 2.597 3.030 4.441 1.00 0.00 C ATOM 208 CD GLN A 15 1.913 4.380 4.373 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.804 4.983 3.305 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.446 4.866 5.518 1.00 0.00 N ATOM 0 H GLN A 15 4.244 1.772 2.731 1.00 0.00 H new ATOM 0 HA GLN A 15 2.687 0.247 4.535 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.897 2.390 2.523 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.913 1.843 3.865 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.582 2.670 5.470 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.644 3.142 4.158 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.557 4.334 6.381 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.976 5.771 5.534 1.00 0.00 H new ATOM 219 N LEU A 16 2.155 -0.208 1.313 1.00 0.00 N ATOM 220 CA LEU A 16 1.505 -1.096 0.346 1.00 0.00 C ATOM 221 C LEU A 16 1.867 -2.555 0.604 1.00 0.00 C ATOM 222 O LEU A 16 1.012 -3.435 0.507 1.00 0.00 O ATOM 223 CB LEU A 16 1.885 -0.699 -1.082 1.00 0.00 C ATOM 224 CG LEU A 16 1.217 0.575 -1.629 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.174 0.541 -3.147 1.00 0.00 C ATOM 226 CD2 LEU A 16 -0.192 0.750 -1.081 1.00 0.00 C ATOM 0 H LEU A 16 2.776 0.488 0.900 1.00 0.00 H new ATOM 0 HA LEU A 16 0.427 -0.990 0.467 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.966 -0.566 -1.125 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.639 -1.528 -1.746 1.00 0.00 H new ATOM 0 HG LEU A 16 1.817 1.424 -1.301 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.699 1.449 -3.518 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.189 0.477 -3.538 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.603 -0.328 -3.475 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.631 1.660 -1.490 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.802 -0.107 -1.366 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.153 0.822 0.006 1.00 0.00 H new ATOM 238 N GLU A 17 3.126 -2.816 0.946 1.00 0.00 N ATOM 239 CA GLU A 17 3.561 -4.183 1.231 1.00 0.00 C ATOM 240 C GLU A 17 2.671 -4.822 2.301 1.00 0.00 C ATOM 241 O GLU A 17 2.632 -6.042 2.443 1.00 0.00 O ATOM 242 CB GLU A 17 5.022 -4.193 1.687 1.00 0.00 C ATOM 243 CG GLU A 17 5.843 -5.314 1.070 1.00 0.00 C ATOM 244 CD GLU A 17 7.071 -5.658 1.892 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.089 -5.330 3.097 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.014 -6.253 1.330 1.00 0.00 O ATOM 0 H GLU A 17 3.856 -2.109 1.032 1.00 0.00 H new ATOM 0 HA GLU A 17 3.474 -4.767 0.315 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.480 -3.237 1.434 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.055 -4.285 2.773 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.219 -6.202 0.967 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.152 -5.023 0.066 1.00 0.00 H new ATOM 253 N ASN A 18 1.945 -3.994 3.051 1.00 0.00 N ATOM 254 CA ASN A 18 1.050 -4.501 4.082 1.00 0.00 C ATOM 255 C ASN A 18 -0.247 -5.008 3.450 1.00 0.00 C ATOM 256 O ASN A 18 -0.933 -5.863 4.011 1.00 0.00 O ATOM 257 CB ASN A 18 0.764 -3.412 5.131 1.00 0.00 C ATOM 258 CG ASN A 18 -0.499 -2.614 4.849 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.857 -2.377 3.695 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.179 -2.194 5.908 1.00 0.00 N ATOM 0 H ASN A 18 1.960 -2.978 2.963 1.00 0.00 H new ATOM 0 HA ASN A 18 1.534 -5.336 4.589 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.678 -3.878 6.113 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.613 -2.730 5.175 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.034 -1.652 5.783 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.847 -2.413 6.847 1.00 0.00 H new ATOM 267 N TYR A 19 -0.567 -4.477 2.270 1.00 0.00 N ATOM 268 CA TYR A 19 -1.769 -4.870 1.545 1.00 0.00 C ATOM 269 C TYR A 19 -1.635 -6.291 1.005 1.00 0.00 C ATOM 270 O TYR A 19 -2.632 -6.982 0.794 1.00 0.00 O ATOM 271 CB TYR A 19 -2.030 -3.904 0.389 1.00 0.00 C ATOM 272 CG TYR A 19 -2.613 -2.575 0.816 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.569 -2.497 1.821 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.210 -1.396 0.202 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.107 -1.281 2.200 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.742 -0.177 0.576 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.691 -0.124 1.575 1.00 0.00 C ATOM 278 OH TYR A 19 -4.227 1.090 1.946 1.00 0.00 O ATOM 0 H TYR A 19 -0.005 -3.770 1.796 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.609 -4.836 2.239 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.094 -3.725 -0.140 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.711 -4.377 -0.319 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.897 -3.400 2.314 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.468 -1.433 -0.582 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.850 -1.237 2.982 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.416 0.730 0.088 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.569 1.799 1.790 1.00 0.00 H new ATOM 288 N CYS A 20 -0.392 -6.709 0.774 1.00 0.00 N ATOM 289 CA CYS A 20 -0.091 -8.045 0.242 1.00 0.00 C ATOM 290 C CYS A 20 -1.055 -9.114 0.756 1.00 0.00 C ATOM 291 O CYS A 20 -1.072 -9.430 1.946 1.00 0.00 O ATOM 292 CB CYS A 20 1.343 -8.440 0.599 1.00 0.00 C ATOM 293 SG CYS A 20 2.606 -7.266 0.017 1.00 0.00 S ATOM 0 H CYS A 20 0.435 -6.137 0.948 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.209 -7.989 -0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.423 -8.535 1.682 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.554 -9.422 0.176 1.00 0.00 H new ATOM 298 N ASN A 21 -1.843 -9.677 -0.162 1.00 0.00 N ATOM 299 CA ASN A 21 -2.808 -10.728 0.170 1.00 0.00 C ATOM 300 C ASN A 21 -3.547 -10.427 1.470 1.00 0.00 C ATOM 301 O ASN A 21 -3.516 -9.302 1.969 1.00 0.00 O ATOM 302 CB ASN A 21 -2.098 -12.079 0.279 1.00 0.00 C ATOM 303 CG ASN A 21 -3.016 -13.242 -0.041 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.896 -13.137 -0.894 1.00 0.00 O ATOM 305 ND2 ASN A 21 -2.814 -14.361 0.647 1.00 0.00 N ATOM 0 H ASN A 21 -1.831 -9.420 -1.149 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.544 -10.765 -0.633 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.246 -12.094 -0.401 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.703 -12.198 1.288 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.401 -15.178 0.476 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.072 -14.403 1.346 1.00 0.00 H new ATOM 313 N PHE B 1 7.851 1.761 -10.503 1.00 0.00 N ATOM 314 CA PHE B 1 7.868 3.079 -9.885 1.00 0.00 C ATOM 315 C PHE B 1 8.297 4.242 -10.771 1.00 0.00 C ATOM 316 O PHE B 1 8.559 4.104 -11.966 1.00 0.00 O ATOM 317 CB PHE B 1 8.725 3.058 -8.621 1.00 0.00 C ATOM 318 CG PHE B 1 7.976 3.495 -7.395 1.00 0.00 C ATOM 319 CD1 PHE B 1 6.862 4.317 -7.499 1.00 0.00 C ATOM 320 CD2 PHE B 1 8.378 3.078 -6.142 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.168 4.712 -6.384 1.00 0.00 C ATOM 322 CE2 PHE B 1 7.684 3.469 -5.018 1.00 0.00 C ATOM 323 CZ PHE B 1 6.579 4.286 -5.137 1.00 0.00 C ATOM 0 H1 PHE B 1 7.544 1.054 -9.805 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.191 1.763 -11.307 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.806 1.523 -10.840 1.00 0.00 H new ATOM 0 HA PHE B 1 6.820 3.276 -9.660 1.00 0.00 H new ATOM 0 HB2 PHE B 1 9.108 2.049 -8.465 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.588 3.708 -8.763 1.00 0.00 H new ATOM 0 HD1 PHE B 1 6.537 4.651 -8.473 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.244 2.440 -6.042 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.304 5.353 -6.481 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.006 3.135 -4.042 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.036 4.592 -4.255 1.00 0.00 H new ATOM 333 N VAL B 2 8.322 5.407 -10.114 1.00 0.00 N ATOM 334 CA VAL B 2 8.666 6.689 -10.708 1.00 0.00 C ATOM 335 C VAL B 2 9.066 7.652 -9.583 1.00 0.00 C ATOM 336 O VAL B 2 10.102 8.313 -9.635 1.00 0.00 O ATOM 337 CB VAL B 2 7.457 7.270 -11.502 1.00 0.00 C ATOM 338 CG1 VAL B 2 6.336 6.243 -11.603 1.00 0.00 C ATOM 339 CG2 VAL B 2 6.922 8.550 -10.869 1.00 0.00 C ATOM 0 H VAL B 2 8.095 5.478 -9.122 1.00 0.00 H new ATOM 0 HA VAL B 2 9.494 6.558 -11.405 1.00 0.00 H new ATOM 0 HB VAL B 2 7.819 7.511 -12.501 1.00 0.00 H new ATOM 0 HG11 VAL B 2 5.502 6.669 -12.161 1.00 0.00 H new ATOM 0 HG12 VAL B 2 6.702 5.355 -12.118 1.00 0.00 H new ATOM 0 HG13 VAL B 2 6.001 5.970 -10.602 1.00 0.00 H new ATOM 0 HG21 VAL B 2 6.080 8.921 -11.454 1.00 0.00 H new ATOM 0 HG22 VAL B 2 6.593 8.342 -9.851 1.00 0.00 H new ATOM 0 HG23 VAL B 2 7.710 9.303 -10.849 1.00 0.00 H new ATOM 349 N ASN B 3 8.213 7.687 -8.557 1.00 0.00 N ATOM 350 CA ASN B 3 8.405 8.517 -7.370 1.00 0.00 C ATOM 351 C ASN B 3 7.696 7.854 -6.194 1.00 0.00 C ATOM 352 O ASN B 3 8.236 6.933 -5.583 1.00 0.00 O ATOM 353 CB ASN B 3 7.875 9.937 -7.598 1.00 0.00 C ATOM 354 CG ASN B 3 8.669 10.688 -8.648 1.00 0.00 C ATOM 355 OD1 ASN B 3 8.105 11.236 -9.595 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.986 10.719 -8.484 1.00 0.00 N ATOM 0 H ASN B 3 7.358 7.131 -8.529 1.00 0.00 H new ATOM 0 HA ASN B 3 9.470 8.603 -7.155 1.00 0.00 H new ATOM 0 HB2 ASN B 3 6.830 9.887 -7.903 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.907 10.489 -6.659 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.572 11.211 -9.158 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.411 10.251 -7.684 1.00 0.00 H new ATOM 363 N GLN B 4 6.476 8.292 -5.892 1.00 0.00 N ATOM 364 CA GLN B 4 5.719 7.687 -4.810 1.00 0.00 C ATOM 365 C GLN B 4 4.227 7.979 -4.911 1.00 0.00 C ATOM 366 O GLN B 4 3.500 7.885 -3.922 1.00 0.00 O ATOM 367 CB GLN B 4 6.263 8.108 -3.462 1.00 0.00 C ATOM 368 CG GLN B 4 6.977 6.987 -2.726 1.00 0.00 C ATOM 369 CD GLN B 4 8.485 7.073 -2.853 1.00 0.00 C ATOM 370 OE1 GLN B 4 9.039 8.145 -3.097 1.00 0.00 O ATOM 371 NE2 GLN B 4 9.157 5.940 -2.688 1.00 0.00 N ATOM 0 H GLN B 4 6.000 9.053 -6.376 1.00 0.00 H new ATOM 0 HA GLN B 4 5.839 6.608 -4.907 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.953 8.940 -3.600 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.442 8.474 -2.845 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.703 7.017 -1.672 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.638 6.027 -3.116 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.656 5.075 -2.487 1.00 0.00 H new ATOM 0 HE22 GLN B 4 10.174 5.935 -2.762 1.00 0.00 H new ATOM 380 N HIS B 5 3.768 8.278 -6.117 1.00 0.00 N ATOM 381 CA HIS B 5 2.348 8.510 -6.359 1.00 0.00 C ATOM 382 C HIS B 5 1.698 7.146 -6.541 1.00 0.00 C ATOM 383 O HIS B 5 1.903 6.491 -7.562 1.00 0.00 O ATOM 384 CB HIS B 5 2.137 9.376 -7.603 1.00 0.00 C ATOM 385 CG HIS B 5 0.961 10.296 -7.501 1.00 0.00 C ATOM 386 ND1 HIS B 5 0.625 11.202 -6.552 1.00 0.00 N flip ATOM 387 CD2 HIS B 5 -0.037 10.351 -8.451 1.00 0.00 C flip ATOM 388 CE1 HIS B 5 -0.557 11.780 -6.943 1.00 0.00 C flip ATOM 389 NE2 HIS B 5 -0.935 11.250 -8.091 1.00 0.00 N flip ATOM 0 H HIS B 5 4.357 8.366 -6.945 1.00 0.00 H new ATOM 0 HA HIS B 5 1.902 9.045 -5.521 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.036 9.967 -7.781 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.006 8.727 -8.469 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -0.078 9.752 -9.349 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -1.091 12.545 -6.399 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -1.778 11.493 -8.612 1.00 0.00 H new ATOM 398 N LEU B 6 0.987 6.677 -5.520 1.00 0.00 N ATOM 399 CA LEU B 6 0.410 5.341 -5.571 1.00 0.00 C ATOM 400 C LEU B 6 -1.110 5.344 -5.549 1.00 0.00 C ATOM 401 O LEU B 6 -1.743 5.180 -4.508 1.00 0.00 O ATOM 402 CB LEU B 6 0.978 4.517 -4.417 1.00 0.00 C ATOM 403 CG LEU B 6 2.402 4.021 -4.640 1.00 0.00 C ATOM 404 CD1 LEU B 6 2.421 2.913 -5.664 1.00 0.00 C ATOM 405 CD2 LEU B 6 3.278 5.161 -5.097 1.00 0.00 C ATOM 0 H LEU B 6 0.799 7.194 -4.661 1.00 0.00 H new ATOM 0 HA LEU B 6 0.685 4.891 -6.525 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.954 5.120 -3.509 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.329 3.658 -4.246 1.00 0.00 H new ATOM 0 HG LEU B 6 2.786 3.630 -3.698 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.445 2.571 -5.811 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.808 2.083 -5.313 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.023 3.284 -6.609 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.294 4.799 -5.254 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.889 5.567 -6.031 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.285 5.942 -4.337 1.00 0.00 H new ATOM 417 N CYS B 7 -1.681 5.503 -6.724 1.00 0.00 N ATOM 418 CA CYS B 7 -3.124 5.505 -6.890 1.00 0.00 C ATOM 419 C CYS B 7 -3.533 4.510 -7.972 1.00 0.00 C ATOM 420 O CYS B 7 -2.915 4.446 -9.033 1.00 0.00 O ATOM 421 CB CYS B 7 -3.608 6.905 -7.260 1.00 0.00 C ATOM 422 SG CYS B 7 -5.419 7.038 -7.439 1.00 0.00 S ATOM 0 H CYS B 7 -1.161 5.635 -7.592 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.584 5.208 -5.947 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.276 7.607 -6.496 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.137 7.206 -8.196 1.00 0.00 H new ATOM 438 N SER B 9 -3.908 1.864 -10.614 1.00 0.00 N ATOM 439 CA SER B 9 -2.881 1.101 -11.336 1.00 0.00 C ATOM 440 C SER B 9 -1.446 1.461 -10.924 1.00 0.00 C ATOM 441 O SER B 9 -0.493 0.849 -11.406 1.00 0.00 O ATOM 442 CB SER B 9 -3.046 1.314 -12.842 1.00 0.00 C ATOM 443 OG SER B 9 -2.516 0.221 -13.573 1.00 0.00 O ATOM 0 HA SER B 9 -3.030 0.054 -11.073 1.00 0.00 H new ATOM 0 HB2 SER B 9 -4.102 1.438 -13.081 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.542 2.233 -13.140 1.00 0.00 H new ATOM 0 HG SER B 9 -1.643 -0.027 -13.203 1.00 0.00 H new ATOM 449 N ASP B 10 -1.288 2.431 -10.030 1.00 0.00 N ATOM 450 CA ASP B 10 0.039 2.829 -9.562 1.00 0.00 C ATOM 451 C ASP B 10 0.389 2.035 -8.323 1.00 0.00 C ATOM 452 O ASP B 10 1.356 1.274 -8.305 1.00 0.00 O ATOM 453 CB ASP B 10 0.106 4.324 -9.257 1.00 0.00 C ATOM 454 CG ASP B 10 -0.627 5.165 -10.284 1.00 0.00 C ATOM 455 OD1 ASP B 10 -0.629 4.781 -11.473 1.00 0.00 O ATOM 456 OD2 ASP B 10 -1.198 6.208 -9.902 1.00 0.00 O ATOM 0 H ASP B 10 -2.058 2.956 -9.615 1.00 0.00 H new ATOM 0 HA ASP B 10 0.757 2.623 -10.356 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.321 4.509 -8.271 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.150 4.636 -9.216 1.00 0.00 H new ATOM 461 N LEU B 11 -0.447 2.181 -7.300 1.00 0.00 N ATOM 462 CA LEU B 11 -0.268 1.439 -6.076 1.00 0.00 C ATOM 463 C LEU B 11 -0.483 -0.018 -6.394 1.00 0.00 C ATOM 464 O LEU B 11 0.065 -0.901 -5.742 1.00 0.00 O ATOM 465 CB LEU B 11 -1.221 1.941 -4.995 1.00 0.00 C ATOM 466 CG LEU B 11 -2.381 1.023 -4.648 1.00 0.00 C ATOM 467 CD1 LEU B 11 -2.777 1.221 -3.206 1.00 0.00 C ATOM 468 CD2 LEU B 11 -3.547 1.291 -5.573 1.00 0.00 C ATOM 0 H LEU B 11 -1.252 2.808 -7.303 1.00 0.00 H new ATOM 0 HA LEU B 11 0.738 1.579 -5.680 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.645 2.124 -4.088 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.627 2.901 -5.314 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.074 -0.015 -4.780 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.609 0.560 -2.963 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.929 0.989 -2.561 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.079 2.257 -3.051 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.374 0.629 -5.317 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.866 2.328 -5.466 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.243 1.110 -6.604 1.00 0.00 H new ATOM 480 N VAL B 12 -1.255 -0.245 -7.448 1.00 0.00 N ATOM 481 CA VAL B 12 -1.516 -1.576 -7.923 1.00 0.00 C ATOM 482 C VAL B 12 -0.211 -2.170 -8.421 1.00 0.00 C ATOM 483 O VAL B 12 0.178 -3.272 -8.033 1.00 0.00 O ATOM 484 CB VAL B 12 -2.548 -1.557 -9.058 1.00 0.00 C ATOM 485 CG1 VAL B 12 -2.654 -2.911 -9.714 1.00 0.00 C ATOM 486 CG2 VAL B 12 -3.898 -1.112 -8.541 1.00 0.00 C ATOM 0 H VAL B 12 -1.711 0.491 -7.988 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.922 -2.179 -7.111 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.211 -0.842 -9.809 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.392 -2.870 -10.515 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.685 -3.192 -10.127 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.961 -3.650 -8.975 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.617 -1.105 -9.360 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.236 -1.801 -7.767 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.815 -0.109 -8.122 1.00 0.00 H new ATOM 496 N GLU B 13 0.485 -1.397 -9.254 1.00 0.00 N ATOM 497 CA GLU B 13 1.779 -1.813 -9.772 1.00 0.00 C ATOM 498 C GLU B 13 2.665 -2.169 -8.593 1.00 0.00 C ATOM 499 O GLU B 13 3.022 -3.329 -8.404 1.00 0.00 O ATOM 500 CB GLU B 13 2.416 -0.695 -10.601 1.00 0.00 C ATOM 501 CG GLU B 13 2.135 -0.806 -12.091 1.00 0.00 C ATOM 502 CD GLU B 13 3.180 -0.103 -12.934 1.00 0.00 C ATOM 503 OE1 GLU B 13 4.364 -0.497 -12.864 1.00 0.00 O ATOM 504 OE2 GLU B 13 2.816 0.843 -13.664 1.00 0.00 O ATOM 0 H GLU B 13 0.172 -0.483 -9.581 1.00 0.00 H new ATOM 0 HA GLU B 13 1.657 -2.677 -10.426 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.049 0.266 -10.241 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.494 -0.705 -10.441 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.094 -1.858 -12.372 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.154 -0.381 -12.305 1.00 0.00 H new ATOM 511 N ALA B 14 2.968 -1.167 -7.765 1.00 0.00 N ATOM 512 CA ALA B 14 3.755 -1.384 -6.571 1.00 0.00 C ATOM 513 C ALA B 14 3.208 -2.607 -5.843 1.00 0.00 C ATOM 514 O ALA B 14 3.885 -3.604 -5.739 1.00 0.00 O ATOM 515 CB ALA B 14 3.744 -0.142 -5.686 1.00 0.00 C ATOM 0 H ALA B 14 2.675 -0.200 -7.908 1.00 0.00 H new ATOM 0 HA ALA B 14 4.796 -1.570 -6.837 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.342 -0.326 -4.793 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.163 0.700 -6.236 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.719 0.089 -5.395 1.00 0.00 H new ATOM 521 N LEU B 15 1.959 -2.556 -5.389 1.00 0.00 N ATOM 522 CA LEU B 15 1.347 -3.704 -4.718 1.00 0.00 C ATOM 523 C LEU B 15 1.805 -5.007 -5.369 1.00 0.00 C ATOM 524 O LEU B 15 2.239 -5.927 -4.690 1.00 0.00 O ATOM 525 CB LEU B 15 -0.176 -3.621 -4.827 1.00 0.00 C ATOM 526 CG LEU B 15 -0.919 -3.445 -3.509 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.755 -4.670 -2.632 1.00 0.00 C ATOM 528 CD2 LEU B 15 -0.438 -2.201 -2.791 1.00 0.00 C ATOM 0 H LEU B 15 1.353 -1.740 -5.471 1.00 0.00 H new ATOM 0 HA LEU B 15 1.651 -3.688 -3.671 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.431 -2.788 -5.482 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.538 -4.529 -5.310 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.980 -3.326 -3.727 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.294 -4.522 -1.696 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.156 -5.543 -3.147 1.00 0.00 H new ATOM 0 HD13 LEU B 15 0.303 -4.827 -2.421 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.980 -2.091 -1.851 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.629 -2.288 -2.587 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.617 -1.327 -3.417 1.00 0.00 H new ATOM 540 N TYR B 16 1.719 -5.067 -6.693 1.00 0.00 N ATOM 541 CA TYR B 16 2.136 -6.255 -7.436 1.00 0.00 C ATOM 542 C TYR B 16 3.649 -6.437 -7.396 1.00 0.00 C ATOM 543 O TYR B 16 4.150 -7.524 -7.106 1.00 0.00 O ATOM 544 CB TYR B 16 1.673 -6.151 -8.883 1.00 0.00 C ATOM 545 CG TYR B 16 0.233 -6.529 -9.055 1.00 0.00 C ATOM 546 CD1 TYR B 16 -0.232 -7.746 -8.587 1.00 0.00 C ATOM 547 CD2 TYR B 16 -0.661 -5.667 -9.665 1.00 0.00 C ATOM 548 CE1 TYR B 16 -1.559 -8.101 -8.724 1.00 0.00 C ATOM 549 CE2 TYR B 16 -1.992 -6.011 -9.810 1.00 0.00 C ATOM 550 CZ TYR B 16 -2.435 -7.230 -9.337 1.00 0.00 C ATOM 551 OH TYR B 16 -3.761 -7.577 -9.476 1.00 0.00 O ATOM 0 H TYR B 16 1.365 -4.308 -7.276 1.00 0.00 H new ATOM 0 HA TYR B 16 1.677 -7.123 -6.962 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.822 -5.130 -9.236 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.292 -6.797 -9.506 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.454 -8.428 -8.107 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.314 -4.713 -10.033 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.908 -9.054 -8.354 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.680 -5.331 -10.290 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.243 -6.853 -9.928 1.00 0.00 H new ATOM 561 N LEU B 17 4.364 -5.362 -7.684 1.00 0.00 N ATOM 562 CA LEU B 17 5.817 -5.370 -7.683 1.00 0.00 C ATOM 563 C LEU B 17 6.312 -5.585 -6.261 1.00 0.00 C ATOM 564 O LEU B 17 7.141 -6.452 -5.980 1.00 0.00 O ATOM 565 CB LEU B 17 6.316 -4.026 -8.208 1.00 0.00 C ATOM 566 CG LEU B 17 6.304 -3.845 -9.730 1.00 0.00 C ATOM 567 CD1 LEU B 17 4.930 -4.152 -10.308 1.00 0.00 C ATOM 568 CD2 LEU B 17 6.713 -2.424 -10.088 1.00 0.00 C ATOM 0 H LEU B 17 3.954 -4.460 -7.925 1.00 0.00 H new ATOM 0 HA LEU B 17 6.192 -6.172 -8.319 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.707 -3.238 -7.765 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.336 -3.878 -7.854 1.00 0.00 H new ATOM 0 HG LEU B 17 7.019 -4.546 -10.161 1.00 0.00 H new ATOM 0 HD11 LEU B 17 4.951 -4.015 -11.389 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.660 -5.183 -10.078 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.193 -3.478 -9.871 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.702 -2.304 -11.171 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.014 -1.720 -9.638 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.717 -2.229 -9.712 1.00 0.00 H new ATOM 580 N VAL B 18 5.753 -4.778 -5.381 1.00 0.00 N ATOM 581 CA VAL B 18 6.030 -4.796 -3.965 1.00 0.00 C ATOM 582 C VAL B 18 5.684 -6.160 -3.377 1.00 0.00 C ATOM 583 O VAL B 18 6.519 -6.807 -2.746 1.00 0.00 O ATOM 584 CB VAL B 18 5.204 -3.668 -3.294 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.345 -4.159 -2.145 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.101 -2.530 -2.867 1.00 0.00 C ATOM 0 H VAL B 18 5.070 -4.068 -5.645 1.00 0.00 H new ATOM 0 HA VAL B 18 7.091 -4.624 -3.783 1.00 0.00 H new ATOM 0 HB VAL B 18 4.509 -3.298 -4.048 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.793 -3.321 -1.719 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.643 -4.908 -2.510 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.981 -4.601 -1.378 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.501 -1.750 -2.399 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.840 -2.897 -2.154 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.611 -2.121 -3.740 1.00 0.00 H new ATOM 596 N CYS B 19 4.447 -6.593 -3.599 1.00 0.00 N ATOM 597 CA CYS B 19 3.994 -7.886 -3.097 1.00 0.00 C ATOM 598 C CYS B 19 4.428 -9.016 -4.033 1.00 0.00 C ATOM 599 O CYS B 19 5.488 -9.613 -3.839 1.00 0.00 O ATOM 600 CB CYS B 19 2.473 -7.886 -2.917 1.00 0.00 C ATOM 601 SG CYS B 19 1.877 -6.621 -1.759 1.00 0.00 S ATOM 0 H CYS B 19 3.743 -6.071 -4.121 1.00 0.00 H new ATOM 0 HA CYS B 19 4.457 -8.057 -2.125 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.001 -7.730 -3.887 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.158 -8.868 -2.563 1.00 0.00 H new ATOM 606 N GLY B 20 3.612 -9.313 -5.041 1.00 0.00 N ATOM 607 CA GLY B 20 3.942 -10.371 -5.973 1.00 0.00 C ATOM 608 C GLY B 20 3.776 -11.739 -5.353 1.00 0.00 C ATOM 609 O GLY B 20 4.482 -12.682 -5.710 1.00 0.00 O ATOM 0 H GLY B 20 2.729 -8.838 -5.227 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.304 -10.291 -6.853 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.971 -10.248 -6.312 1.00 0.00 H new ATOM 613 N GLU B 21 2.843 -11.845 -4.415 1.00 0.00 N ATOM 614 CA GLU B 21 2.591 -13.105 -3.735 1.00 0.00 C ATOM 615 C GLU B 21 1.375 -13.816 -4.322 1.00 0.00 C ATOM 616 O GLU B 21 1.501 -14.871 -4.944 1.00 0.00 O ATOM 617 CB GLU B 21 2.389 -12.868 -2.236 1.00 0.00 C ATOM 618 CG GLU B 21 3.572 -13.308 -1.389 1.00 0.00 C ATOM 619 CD GLU B 21 4.783 -12.414 -1.569 1.00 0.00 C ATOM 620 OE1 GLU B 21 4.598 -11.216 -1.871 1.00 0.00 O ATOM 621 OE2 GLU B 21 5.917 -12.912 -1.409 1.00 0.00 O ATOM 0 H GLU B 21 2.250 -11.073 -4.110 1.00 0.00 H new ATOM 0 HA GLU B 21 3.461 -13.745 -3.881 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.204 -11.807 -2.065 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.498 -13.404 -1.908 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.281 -13.312 -0.339 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.839 -14.332 -1.649 1.00 0.00 H new ATOM 628 N ARG B 22 0.198 -13.233 -4.118 1.00 0.00 N ATOM 629 CA ARG B 22 -1.041 -13.813 -4.623 1.00 0.00 C ATOM 630 C ARG B 22 -2.166 -12.782 -4.605 1.00 0.00 C ATOM 631 O ARG B 22 -3.111 -12.891 -3.825 1.00 0.00 O ATOM 632 CB ARG B 22 -1.436 -15.032 -3.786 1.00 0.00 C ATOM 633 CG ARG B 22 -0.958 -16.352 -4.369 1.00 0.00 C ATOM 634 CD ARG B 22 -1.678 -17.533 -3.737 1.00 0.00 C ATOM 635 NE ARG B 22 -1.184 -17.819 -2.392 1.00 0.00 N ATOM 636 CZ ARG B 22 -0.064 -18.493 -2.141 1.00 0.00 C ATOM 637 NH1 ARG B 22 0.681 -18.951 -3.140 1.00 0.00 N ATOM 638 NH2 ARG B 22 0.313 -18.711 -0.888 1.00 0.00 N ATOM 0 H ARG B 22 0.076 -12.359 -3.606 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.875 -14.128 -5.653 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.029 -14.920 -2.781 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.521 -15.059 -3.689 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -1.125 -16.357 -5.446 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.116 -16.453 -4.212 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -2.747 -17.325 -3.694 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -1.550 -18.414 -4.365 1.00 0.00 H new ATOM 0 HE ARG B 22 -1.730 -17.482 -1.599 1.00 0.00 H new ATOM 0 HH11 ARG B 22 0.396 -18.787 -4.106 1.00 0.00 H new ATOM 0 HH12 ARG B 22 1.538 -19.467 -2.942 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.255 -18.362 -0.116 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.171 -19.228 -0.696 1.00 0.00 H new ATOM 652 N GLY B 23 -2.052 -11.777 -5.467 1.00 0.00 N ATOM 653 CA GLY B 23 -3.063 -10.738 -5.529 1.00 0.00 C ATOM 654 C GLY B 23 -2.998 -9.807 -4.335 1.00 0.00 C ATOM 655 O GLY B 23 -1.982 -9.752 -3.641 1.00 0.00 O ATOM 0 H GLY B 23 -1.279 -11.664 -6.123 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.934 -10.162 -6.445 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.051 -11.196 -5.577 1.00 0.00 H new ATOM 659 N PHE B 24 -4.081 -9.077 -4.088 1.00 0.00 N ATOM 660 CA PHE B 24 -4.125 -8.152 -2.962 1.00 0.00 C ATOM 661 C PHE B 24 -5.495 -7.506 -2.820 1.00 0.00 C ATOM 662 O PHE B 24 -6.361 -7.642 -3.684 1.00 0.00 O ATOM 663 CB PHE B 24 -3.064 -7.060 -3.122 1.00 0.00 C ATOM 664 CG PHE B 24 -3.096 -6.380 -4.463 1.00 0.00 C ATOM 665 CD1 PHE B 24 -4.208 -5.657 -4.870 1.00 0.00 C ATOM 666 CD2 PHE B 24 -2.014 -6.474 -5.320 1.00 0.00 C ATOM 667 CE1 PHE B 24 -4.235 -5.044 -6.108 1.00 0.00 C ATOM 668 CE2 PHE B 24 -2.037 -5.859 -6.556 1.00 0.00 C ATOM 669 CZ PHE B 24 -3.147 -5.146 -6.952 1.00 0.00 C ATOM 0 H PHE B 24 -4.933 -9.107 -4.648 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.921 -8.731 -2.061 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.204 -6.312 -2.342 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.078 -7.499 -2.970 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.061 -5.573 -4.213 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -1.142 -7.035 -5.019 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.107 -4.485 -6.415 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -1.184 -5.937 -7.213 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.166 -4.668 -7.920 1.00 0.00 H new ATOM 679 N PHE B 25 -5.664 -6.782 -1.723 1.00 0.00 N ATOM 680 CA PHE B 25 -6.902 -6.076 -1.434 1.00 0.00 C ATOM 681 C PHE B 25 -6.574 -4.779 -0.708 1.00 0.00 C ATOM 682 O PHE B 25 -6.816 -4.645 0.492 1.00 0.00 O ATOM 683 CB PHE B 25 -7.834 -6.943 -0.586 1.00 0.00 C ATOM 684 CG PHE B 25 -8.842 -7.708 -1.395 1.00 0.00 C ATOM 685 CD1 PHE B 25 -9.646 -7.059 -2.318 1.00 0.00 C ATOM 686 CD2 PHE B 25 -8.983 -9.078 -1.234 1.00 0.00 C ATOM 687 CE1 PHE B 25 -10.575 -7.760 -3.064 1.00 0.00 C ATOM 688 CE2 PHE B 25 -9.910 -9.785 -1.979 1.00 0.00 C ATOM 689 CZ PHE B 25 -10.707 -9.124 -2.895 1.00 0.00 C ATOM 0 H PHE B 25 -4.945 -6.668 -1.008 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.416 -5.851 -2.369 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.236 -7.646 -0.007 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.359 -6.308 0.127 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.546 -5.993 -2.456 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.363 -9.599 -0.520 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.197 -7.241 -3.778 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.011 -10.852 -1.845 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.432 -9.674 -3.477 1.00 0.00 H new ATOM 699 N TYR B 26 -5.989 -3.837 -1.442 1.00 0.00 N ATOM 700 CA TYR B 26 -5.587 -2.558 -0.872 1.00 0.00 C ATOM 701 C TYR B 26 -6.757 -1.584 -0.732 1.00 0.00 C ATOM 702 O TYR B 26 -6.552 -0.403 -0.456 1.00 0.00 O ATOM 703 CB TYR B 26 -4.473 -1.933 -1.719 1.00 0.00 C ATOM 704 CG TYR B 26 -4.888 -1.607 -3.137 1.00 0.00 C ATOM 705 CD1 TYR B 26 -5.719 -0.530 -3.397 1.00 0.00 C ATOM 706 CD2 TYR B 26 -4.445 -2.369 -4.213 1.00 0.00 C ATOM 707 CE1 TYR B 26 -6.103 -0.219 -4.683 1.00 0.00 C ATOM 708 CE2 TYR B 26 -4.825 -2.063 -5.504 1.00 0.00 C ATOM 709 CZ TYR B 26 -5.655 -0.986 -5.734 1.00 0.00 C ATOM 710 OH TYR B 26 -6.042 -0.678 -7.017 1.00 0.00 O ATOM 0 H TYR B 26 -5.783 -3.937 -2.436 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.216 -2.755 0.134 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.130 -1.020 -1.233 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.625 -2.617 -1.748 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.072 0.077 -2.577 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.794 -3.212 -4.036 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.753 0.624 -4.866 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -4.474 -2.664 -6.330 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.732 0.223 -7.245 1.00 0.00 H new ATOM 720 N THR B 27 -7.982 -2.077 -0.906 1.00 0.00 N ATOM 721 CA THR B 27 -9.163 -1.231 -0.777 1.00 0.00 C ATOM 722 C THR B 27 -10.412 -2.071 -0.525 1.00 0.00 C ATOM 723 O THR B 27 -10.845 -2.227 0.618 1.00 0.00 O ATOM 724 CB THR B 27 -9.346 -0.369 -2.028 1.00 0.00 C ATOM 725 OG1 THR B 27 -8.960 -1.079 -3.191 1.00 0.00 O ATOM 726 CG2 THR B 27 -8.547 0.917 -1.986 1.00 0.00 C ATOM 0 H THR B 27 -8.180 -3.051 -1.135 1.00 0.00 H new ATOM 0 HA THR B 27 -9.015 -0.575 0.080 1.00 0.00 H new ATOM 0 HB THR B 27 -10.407 -0.120 -2.056 1.00 0.00 H new ATOM 0 HG1 THR B 27 -8.028 -0.869 -3.408 1.00 0.00 H new ATOM 0 HG21 THR B 27 -8.720 1.483 -2.901 1.00 0.00 H new ATOM 0 HG22 THR B 27 -8.859 1.511 -1.127 1.00 0.00 H new ATOM 0 HG23 THR B 27 -7.486 0.683 -1.899 1.00 0.00 H new ATOM 734 N LYS B 28 -10.987 -2.613 -1.593 1.00 0.00 N ATOM 735 CA LYS B 28 -12.186 -3.440 -1.484 1.00 0.00 C ATOM 736 C LYS B 28 -13.269 -2.733 -0.671 1.00 0.00 C ATOM 737 O LYS B 28 -13.563 -3.121 0.460 1.00 0.00 O ATOM 738 CB LYS B 28 -11.843 -4.785 -0.839 1.00 0.00 C ATOM 739 CG LYS B 28 -12.934 -5.833 -1.002 1.00 0.00 C ATOM 740 CD LYS B 28 -12.614 -7.095 -0.219 1.00 0.00 C ATOM 741 CE LYS B 28 -12.607 -6.837 1.278 1.00 0.00 C ATOM 742 NZ LYS B 28 -11.231 -6.598 1.795 1.00 0.00 N ATOM 0 H LYS B 28 -10.643 -2.495 -2.546 1.00 0.00 H new ATOM 0 HA LYS B 28 -12.570 -3.612 -2.489 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -10.919 -5.163 -1.276 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -11.654 -4.632 0.223 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -13.886 -5.425 -0.663 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -13.050 -6.078 -2.058 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -13.349 -7.865 -0.453 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -11.641 -7.479 -0.527 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -13.233 -5.973 1.500 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -13.046 -7.690 1.795 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -10.967 -7.364 2.447 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -10.561 -6.574 1.000 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -11.203 -5.689 2.299 1.00 0.00 H new ATOM 756 N PRO B 29 -13.879 -1.678 -1.239 1.00 0.00 N ATOM 757 CA PRO B 29 -14.933 -0.916 -0.561 1.00 0.00 C ATOM 758 C PRO B 29 -16.218 -1.722 -0.395 1.00 0.00 C ATOM 759 O PRO B 29 -17.258 -1.375 -0.955 1.00 0.00 O ATOM 760 CB PRO B 29 -15.166 0.278 -1.491 1.00 0.00 C ATOM 761 CG PRO B 29 -14.725 -0.194 -2.832 1.00 0.00 C ATOM 762 CD PRO B 29 -13.590 -1.147 -2.584 1.00 0.00 C ATOM 0 HA PRO B 29 -14.643 -0.634 0.451 1.00 0.00 H new ATOM 0 HB2 PRO B 29 -16.215 0.573 -1.501 1.00 0.00 H new ATOM 0 HB3 PRO B 29 -14.593 1.148 -1.169 1.00 0.00 H new ATOM 0 HG2 PRO B 29 -15.541 -0.688 -3.359 1.00 0.00 H new ATOM 0 HG3 PRO B 29 -14.404 0.642 -3.453 1.00 0.00 H new ATOM 0 HD2 PRO B 29 -13.560 -1.940 -3.331 1.00 0.00 H new ATOM 0 HD3 PRO B 29 -12.625 -0.641 -2.618 1.00 0.00 H new