USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 385 hydrogens (10 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 NoAdj-H: B 20 DAL H2 : B 20 DAL N : B 19 CYS C :(H bumps) USER MOD NoAdj-H: B 23 DAL H2 : B 23 DAL N : B 22 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.566 X(o=-0.57,f=-0.22) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.183 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.17 K(o=-0.17,f=-2.2!) USER MOD Single : A 18 ASN :FLIP amide:sc= -0.693! F(o=-1.3,f=-0.69!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -3.09! C(o=-3.1!,f=-5.6!) USER MOD Single : B 1 PHE N :NH3+ 169:sc= 0.26 (180deg=0.15) USER MOD Single : B 3 ASN : amide:sc= -4.11! C(o=-4.1!,f=-12!) USER MOD Single : B 4 GLN : amide:sc= -0.248 K(o=-0.25,f=-2.6!) USER MOD Single : B 5 HIS : no HE2:sc= -7.55! C(o=-7.5!,f=-7.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS :FLIP no HE2:sc= 0.205 F(o=-2.1!,f=0.2) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 15:sc= -2.56! USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.167 6.820 4.703 1.00 0.00 N ATOM 2 CA GLY A 1 -6.875 5.319 4.640 1.00 0.00 C ATOM 3 C GLY A 1 -5.712 4.833 3.843 1.00 0.00 C ATOM 4 O GLY A 1 -4.571 5.001 4.224 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.005 6.986 5.296 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.350 7.316 5.113 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.345 7.180 3.744 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.740 4.969 5.663 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.767 4.828 4.250 1.00 0.00 H new ATOM 10 N ILE A 2 -5.969 4.217 2.722 1.00 0.00 N ATOM 11 CA ILE A 2 -4.851 3.705 1.880 1.00 0.00 C ATOM 12 C ILE A 2 -4.613 4.658 0.708 1.00 0.00 C ATOM 13 O ILE A 2 -3.560 5.250 0.579 1.00 0.00 O ATOM 14 CB ILE A 2 -5.215 2.321 1.340 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.880 1.502 2.447 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.945 1.610 0.871 1.00 0.00 C ATOM 17 CD1 ILE A 2 -6.391 0.180 1.872 1.00 0.00 C ATOM 0 H ILE A 2 -6.904 4.046 2.353 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.946 3.638 2.483 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.904 2.425 0.502 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.167 1.310 3.249 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.706 2.064 2.883 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.202 0.623 0.486 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.470 2.195 0.083 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.256 1.504 1.709 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.864 -0.402 2.663 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.118 0.382 1.085 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.555 -0.384 1.458 1.00 0.00 H new ATOM 29 N VAL A 3 -5.586 4.811 -0.148 1.00 0.00 N ATOM 30 CA VAL A 3 -5.423 5.722 -1.311 1.00 0.00 C ATOM 31 C VAL A 3 -4.902 7.077 -0.826 1.00 0.00 C ATOM 32 O VAL A 3 -3.958 7.619 -1.366 1.00 0.00 O ATOM 33 CB VAL A 3 -6.778 5.902 -1.992 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.706 7.075 -2.967 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.136 4.625 -2.754 1.00 0.00 C ATOM 0 H VAL A 3 -6.490 4.341 -0.090 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.711 5.299 -2.020 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.541 6.103 -1.240 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.673 7.204 -3.453 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.449 7.984 -2.424 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.945 6.875 -3.721 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.103 4.751 -3.241 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.374 4.425 -3.507 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.187 3.788 -2.058 1.00 0.00 H new ATOM 45 N GLU A 4 -5.511 7.630 0.186 1.00 0.00 N ATOM 46 CA GLU A 4 -5.051 8.948 0.702 1.00 0.00 C ATOM 47 C GLU A 4 -3.647 8.804 1.293 1.00 0.00 C ATOM 48 O GLU A 4 -2.995 9.777 1.615 1.00 0.00 O ATOM 49 CB GLU A 4 -6.015 9.432 1.786 1.00 0.00 C ATOM 50 CG GLU A 4 -7.380 9.727 1.164 1.00 0.00 C ATOM 51 CD GLU A 4 -7.693 11.218 1.300 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.150 11.613 2.359 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.468 11.941 0.342 1.00 0.00 O ATOM 0 H GLU A 4 -6.308 7.225 0.678 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.027 9.671 -0.114 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.114 8.674 2.563 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.620 10.329 2.264 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.382 9.439 0.113 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.152 9.136 1.658 1.00 0.00 H new ATOM 60 N GLN A 5 -3.180 7.594 1.448 1.00 0.00 N ATOM 61 CA GLN A 5 -1.821 7.388 2.027 1.00 0.00 C ATOM 62 C GLN A 5 -0.837 6.990 0.924 1.00 0.00 C ATOM 63 O GLN A 5 0.345 7.258 1.010 1.00 0.00 O ATOM 64 CB GLN A 5 -1.885 6.279 3.079 1.00 0.00 C ATOM 65 CG GLN A 5 -0.705 6.416 4.044 1.00 0.00 C ATOM 66 CD GLN A 5 -1.209 6.920 5.398 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.597 7.774 6.009 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.309 6.424 5.898 1.00 0.00 N ATOM 0 H GLN A 5 -3.680 6.741 1.199 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.481 8.315 2.488 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.825 6.339 3.628 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.860 5.303 2.595 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.207 5.454 4.165 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.032 7.108 3.638 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.824 5.707 5.387 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.653 6.753 6.800 1.00 0.00 H new ATOM 77 N CYS A 6 -1.306 6.340 -0.107 1.00 0.00 N ATOM 78 CA CYS A 6 -0.386 5.916 -1.201 1.00 0.00 C ATOM 79 C CYS A 6 -0.573 6.811 -2.427 1.00 0.00 C ATOM 80 O CYS A 6 0.079 6.634 -3.438 1.00 0.00 O ATOM 81 CB CYS A 6 -0.686 4.466 -1.577 1.00 0.00 C ATOM 82 SG CYS A 6 -0.682 3.445 -0.082 1.00 0.00 S ATOM 0 H CYS A 6 -2.285 6.085 -0.239 1.00 0.00 H new ATOM 0 HA CYS A 6 0.644 6.004 -0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.654 4.400 -2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.060 4.100 -2.283 1.00 0.00 H new ATOM 87 N CYS A 7 -1.453 7.771 -2.355 1.00 0.00 N ATOM 88 CA CYS A 7 -1.666 8.665 -3.529 1.00 0.00 C ATOM 89 C CYS A 7 -1.459 10.126 -3.114 1.00 0.00 C ATOM 90 O CYS A 7 -0.453 10.731 -3.426 1.00 0.00 O ATOM 91 CB CYS A 7 -3.085 8.477 -4.061 1.00 0.00 C ATOM 92 SG CYS A 7 -3.070 8.635 -5.864 1.00 0.00 S ATOM 0 H CYS A 7 -2.031 7.975 -1.540 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.949 8.411 -4.310 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.468 7.498 -3.773 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.752 9.221 -3.624 1.00 0.00 H new ATOM 97 N THR A 8 -2.397 10.700 -2.411 1.00 0.00 N ATOM 98 CA THR A 8 -2.237 12.119 -1.987 1.00 0.00 C ATOM 99 C THR A 8 -1.015 12.241 -1.076 1.00 0.00 C ATOM 100 O THR A 8 -0.535 13.324 -0.805 1.00 0.00 O ATOM 101 CB THR A 8 -3.485 12.577 -1.230 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.347 13.947 -0.880 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.649 11.740 0.034 1.00 0.00 C ATOM 0 H THR A 8 -3.263 10.250 -2.113 1.00 0.00 H new ATOM 0 HA THR A 8 -2.101 12.746 -2.868 1.00 0.00 H new ATOM 0 HB THR A 8 -4.363 12.450 -1.863 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.146 14.243 -0.396 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.538 12.066 0.574 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.754 10.689 -0.236 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.772 11.865 0.670 1.00 0.00 H new ATOM 111 N SER A 9 -0.504 11.135 -0.608 1.00 0.00 N ATOM 112 CA SER A 9 0.689 11.183 0.279 1.00 0.00 C ATOM 113 C SER A 9 1.706 10.142 -0.192 1.00 0.00 C ATOM 114 O SER A 9 1.596 9.596 -1.271 1.00 0.00 O ATOM 115 CB SER A 9 0.272 10.875 1.718 1.00 0.00 C ATOM 116 OG SER A 9 0.999 11.712 2.608 1.00 0.00 O ATOM 0 H SER A 9 -0.863 10.200 -0.803 1.00 0.00 H new ATOM 0 HA SER A 9 1.135 12.177 0.239 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.799 11.037 1.841 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.464 9.827 1.948 1.00 0.00 H new ATOM 0 HG SER A 9 0.732 11.518 3.531 1.00 0.00 H new ATOM 122 N ILE A 10 2.698 9.865 0.607 1.00 0.00 N ATOM 123 CA ILE A 10 3.722 8.866 0.206 1.00 0.00 C ATOM 124 C ILE A 10 3.508 7.571 0.995 1.00 0.00 C ATOM 125 O ILE A 10 3.406 7.582 2.206 1.00 0.00 O ATOM 126 CB ILE A 10 5.111 9.426 0.504 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.356 10.667 -0.357 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.164 8.369 0.185 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.964 11.919 0.430 1.00 0.00 C ATOM 0 H ILE A 10 2.843 10.290 1.523 1.00 0.00 H new ATOM 0 HA ILE A 10 3.634 8.656 -0.860 1.00 0.00 H new ATOM 0 HB ILE A 10 5.176 9.697 1.558 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.405 10.720 -0.647 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.774 10.605 -1.277 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.156 8.768 0.397 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.989 7.485 0.798 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.100 8.098 -0.869 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.138 12.803 -0.183 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.909 11.865 0.697 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.565 11.982 1.337 1.00 0.00 H new ATOM 141 N CYS A 11 3.438 6.456 0.319 1.00 0.00 N ATOM 142 CA CYS A 11 3.228 5.163 1.032 1.00 0.00 C ATOM 143 C CYS A 11 4.548 4.392 1.098 1.00 0.00 C ATOM 144 O CYS A 11 5.190 4.153 0.094 1.00 0.00 O ATOM 145 CB CYS A 11 2.189 4.328 0.277 1.00 0.00 C ATOM 146 SG CYS A 11 0.609 4.386 1.156 1.00 0.00 S ATOM 0 H CYS A 11 3.517 6.384 -0.695 1.00 0.00 H new ATOM 0 HA CYS A 11 2.873 5.361 2.043 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.067 4.710 -0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.530 3.297 0.190 1.00 0.00 H new ATOM 151 N SER A 12 4.956 3.994 2.273 1.00 0.00 N ATOM 152 CA SER A 12 6.232 3.234 2.402 1.00 0.00 C ATOM 153 C SER A 12 5.943 1.736 2.272 1.00 0.00 C ATOM 154 O SER A 12 5.080 1.201 2.940 1.00 0.00 O ATOM 155 CB SER A 12 6.857 3.516 3.770 1.00 0.00 C ATOM 156 OG SER A 12 6.244 2.685 4.747 1.00 0.00 O ATOM 0 H SER A 12 4.461 4.162 3.149 1.00 0.00 H new ATOM 0 HA SER A 12 6.923 3.543 1.617 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.930 3.328 3.738 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.725 4.565 4.034 1.00 0.00 H new ATOM 0 HG SER A 12 6.643 2.862 5.624 1.00 0.00 H new ATOM 162 N LEU A 13 6.653 1.056 1.412 1.00 0.00 N ATOM 163 CA LEU A 13 6.412 -0.403 1.236 1.00 0.00 C ATOM 164 C LEU A 13 6.240 -1.069 2.600 1.00 0.00 C ATOM 165 O LEU A 13 5.527 -2.044 2.737 1.00 0.00 O ATOM 166 CB LEU A 13 7.595 -1.037 0.502 1.00 0.00 C ATOM 167 CG LEU A 13 8.901 -0.628 1.184 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.644 -1.878 1.661 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.778 0.132 0.187 1.00 0.00 C ATOM 0 H LEU A 13 7.389 1.449 0.825 1.00 0.00 H new ATOM 0 HA LEU A 13 5.504 -0.546 0.650 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.497 -2.123 0.503 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.602 -0.719 -0.540 1.00 0.00 H new ATOM 0 HG LEU A 13 8.679 0.011 2.039 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.575 -1.585 2.147 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.021 -2.423 2.370 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.866 -2.517 0.807 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.710 0.425 0.671 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.998 -0.509 -0.666 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.252 1.023 -0.155 1.00 0.00 H new ATOM 181 N TYR A 14 6.877 -0.552 3.612 1.00 0.00 N ATOM 182 CA TYR A 14 6.732 -1.165 4.960 1.00 0.00 C ATOM 183 C TYR A 14 5.262 -1.109 5.374 1.00 0.00 C ATOM 184 O TYR A 14 4.666 -2.106 5.729 1.00 0.00 O ATOM 185 CB TYR A 14 7.578 -0.389 5.971 1.00 0.00 C ATOM 186 CG TYR A 14 8.215 -1.356 6.938 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.446 -1.943 7.951 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.577 -1.668 6.823 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.038 -2.842 8.849 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.169 -2.567 7.721 1.00 0.00 C ATOM 191 CZ TYR A 14 9.399 -3.154 8.734 1.00 0.00 C ATOM 192 OH TYR A 14 9.982 -4.040 9.618 1.00 0.00 O ATOM 0 H TYR A 14 7.488 0.263 3.565 1.00 0.00 H new ATOM 0 HA TYR A 14 7.070 -2.201 4.932 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.347 0.185 5.454 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.956 0.325 6.510 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.397 -1.703 8.040 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.170 -1.216 6.042 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.445 -3.294 9.630 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.218 -2.807 7.632 1.00 0.00 H new ATOM 0 HH TYR A 14 10.931 -4.146 9.397 1.00 0.00 H new ATOM 202 N GLN A 15 4.669 0.052 5.318 1.00 0.00 N ATOM 203 CA GLN A 15 3.234 0.173 5.700 1.00 0.00 C ATOM 204 C GLN A 15 2.384 -0.528 4.643 1.00 0.00 C ATOM 205 O GLN A 15 1.448 -1.241 4.953 1.00 0.00 O ATOM 206 CB GLN A 15 2.844 1.651 5.773 1.00 0.00 C ATOM 207 CG GLN A 15 3.373 2.254 7.077 1.00 0.00 C ATOM 208 CD GLN A 15 2.508 3.452 7.473 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.339 3.507 7.147 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.036 4.421 8.169 1.00 0.00 N ATOM 0 H GLN A 15 5.116 0.921 5.025 1.00 0.00 H new ATOM 0 HA GLN A 15 3.070 -0.287 6.674 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.254 2.189 4.918 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.760 1.755 5.725 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.359 1.505 7.868 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.410 2.566 6.951 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.017 4.376 8.443 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.467 5.224 8.439 1.00 0.00 H new ATOM 219 N LEU A 16 2.711 -0.337 3.398 1.00 0.00 N ATOM 220 CA LEU A 16 1.941 -0.992 2.310 1.00 0.00 C ATOM 221 C LEU A 16 1.776 -2.474 2.617 1.00 0.00 C ATOM 222 O LEU A 16 0.755 -3.070 2.336 1.00 0.00 O ATOM 223 CB LEU A 16 2.716 -0.862 1.008 1.00 0.00 C ATOM 224 CG LEU A 16 2.432 0.487 0.371 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.181 0.561 -0.951 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.930 0.629 0.119 1.00 0.00 C ATOM 0 H LEU A 16 3.485 0.250 3.086 1.00 0.00 H new ATOM 0 HA LEU A 16 0.963 -0.517 2.227 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.784 -0.967 1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.434 -1.663 0.325 1.00 0.00 H new ATOM 0 HG LEU A 16 2.758 1.290 1.032 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.989 1.524 -1.424 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.250 0.452 -0.770 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.841 -0.240 -1.607 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.728 1.598 -0.338 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.597 -0.165 -0.550 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.394 0.555 1.065 1.00 0.00 H new ATOM 238 N GLU A 17 2.786 -3.084 3.166 1.00 0.00 N ATOM 239 CA GLU A 17 2.695 -4.534 3.457 1.00 0.00 C ATOM 240 C GLU A 17 1.497 -4.808 4.368 1.00 0.00 C ATOM 241 O GLU A 17 0.985 -5.908 4.420 1.00 0.00 O ATOM 242 CB GLU A 17 3.980 -5.002 4.142 1.00 0.00 C ATOM 243 CG GLU A 17 4.108 -6.521 4.012 1.00 0.00 C ATOM 244 CD GLU A 17 5.043 -7.050 5.101 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.113 -6.485 5.260 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.675 -8.011 5.755 1.00 0.00 O ATOM 0 H GLU A 17 3.667 -2.641 3.424 1.00 0.00 H new ATOM 0 HA GLU A 17 2.564 -5.079 2.522 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.843 -4.514 3.690 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.968 -4.717 5.194 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.127 -6.988 4.102 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.496 -6.781 3.027 1.00 0.00 H new ATOM 253 N ASN A 18 1.044 -3.817 5.085 1.00 0.00 N ATOM 254 CA ASN A 18 -0.122 -4.028 5.992 1.00 0.00 C ATOM 255 C ASN A 18 -1.386 -4.247 5.158 1.00 0.00 C ATOM 256 O ASN A 18 -2.438 -4.556 5.681 1.00 0.00 O ATOM 257 CB ASN A 18 -0.306 -2.800 6.885 1.00 0.00 C ATOM 258 CG ASN A 18 -1.144 -3.181 8.106 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.931 -2.577 9.243 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 -2.002 -4.038 8.026 1.00 0.00 N flip ATOM 0 H ASN A 18 1.429 -2.872 5.083 1.00 0.00 H new ATOM 0 HA ASN A 18 0.059 -4.904 6.614 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.665 -2.418 7.201 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.797 -2.002 6.328 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.169 -4.511 7.138 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.555 -4.284 8.847 1.00 0.00 H new ATOM 267 N TYR A 19 -1.293 -4.088 3.866 1.00 0.00 N ATOM 268 CA TYR A 19 -2.492 -4.289 3.005 1.00 0.00 C ATOM 269 C TYR A 19 -2.456 -5.696 2.407 1.00 0.00 C ATOM 270 O TYR A 19 -3.247 -6.036 1.549 1.00 0.00 O ATOM 271 CB TYR A 19 -2.493 -3.249 1.884 1.00 0.00 C ATOM 272 CG TYR A 19 -2.568 -1.868 2.487 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.530 -1.584 3.464 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.674 -0.872 2.070 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.600 -0.301 4.025 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.744 0.409 2.633 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.707 0.695 3.610 1.00 0.00 C ATOM 278 OH TYR A 19 -2.777 1.957 4.163 1.00 0.00 O ATOM 0 H TYR A 19 -0.440 -3.828 3.371 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.397 -4.174 3.602 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.590 -3.347 1.281 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.341 -3.415 1.219 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.217 -2.353 3.785 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.933 -1.092 1.316 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.343 -0.081 4.777 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.055 1.177 2.314 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.086 2.527 3.765 1.00 0.00 H new ATOM 288 N CYS A 20 -1.544 -6.516 2.852 1.00 0.00 N ATOM 289 CA CYS A 20 -1.458 -7.901 2.310 1.00 0.00 C ATOM 290 C CYS A 20 -2.778 -8.629 2.565 1.00 0.00 C ATOM 291 O CYS A 20 -3.758 -8.035 2.966 1.00 0.00 O ATOM 292 CB CYS A 20 -0.318 -8.650 3.004 1.00 0.00 C ATOM 293 SG CYS A 20 0.565 -9.654 1.790 1.00 0.00 S ATOM 0 H CYS A 20 -0.855 -6.286 3.568 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.266 -7.862 1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.365 -7.942 3.473 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.714 -9.284 3.798 1.00 0.00 H new ATOM 298 N ASN A 21 -2.811 -9.912 2.333 1.00 0.00 N ATOM 299 CA ASN A 21 -4.068 -10.678 2.561 1.00 0.00 C ATOM 300 C ASN A 21 -3.916 -11.549 3.811 1.00 0.00 C ATOM 301 O ASN A 21 -4.058 -11.016 4.898 1.00 0.00 O ATOM 302 CB ASN A 21 -4.349 -11.570 1.350 1.00 0.00 C ATOM 303 CG ASN A 21 -5.746 -11.267 0.807 1.00 0.00 C ATOM 304 OD1 ASN A 21 -6.305 -10.223 1.081 1.00 0.00 O ATOM 305 ND2 ASN A 21 -6.337 -12.140 0.039 1.00 0.00 N ATOM 306 OXT ASN A 21 -3.662 -12.730 3.656 1.00 0.00 O ATOM 0 H ASN A 21 -2.022 -10.463 1.995 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.896 -9.983 2.701 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.601 -11.397 0.576 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.277 -12.620 1.634 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.268 -11.946 -0.331 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.869 -13.016 -0.191 1.00 0.00 H new TER 313 ASN A 21 ATOM 314 N PHE B 1 13.494 3.137 -2.877 1.00 0.00 N ATOM 315 CA PHE B 1 12.268 3.830 -3.365 1.00 0.00 C ATOM 316 C PHE B 1 12.407 5.336 -3.135 1.00 0.00 C ATOM 317 O PHE B 1 13.123 5.778 -2.259 1.00 0.00 O ATOM 318 CB PHE B 1 11.050 3.306 -2.600 1.00 0.00 C ATOM 319 CG PHE B 1 10.571 2.023 -3.237 1.00 0.00 C ATOM 320 CD1 PHE B 1 11.224 0.817 -2.959 1.00 0.00 C ATOM 321 CD2 PHE B 1 9.470 2.041 -4.105 1.00 0.00 C ATOM 322 CE1 PHE B 1 10.779 -0.373 -3.549 1.00 0.00 C ATOM 323 CE2 PHE B 1 9.025 0.851 -4.695 1.00 0.00 C ATOM 324 CZ PHE B 1 9.681 -0.356 -4.418 1.00 0.00 C ATOM 0 H1 PHE B 1 13.329 2.110 -2.859 1.00 0.00 H new ATOM 0 H2 PHE B 1 14.289 3.349 -3.513 1.00 0.00 H new ATOM 0 H3 PHE B 1 13.721 3.468 -1.917 1.00 0.00 H new ATOM 0 HA PHE B 1 12.140 3.637 -4.430 1.00 0.00 H new ATOM 0 HB2 PHE B 1 11.310 3.132 -1.556 1.00 0.00 H new ATOM 0 HB3 PHE B 1 10.253 4.050 -2.610 1.00 0.00 H new ATOM 0 HD1 PHE B 1 12.071 0.804 -2.289 1.00 0.00 H new ATOM 0 HD2 PHE B 1 8.965 2.972 -4.319 1.00 0.00 H new ATOM 0 HE1 PHE B 1 11.283 -1.304 -3.334 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.177 0.864 -5.363 1.00 0.00 H new ATOM 0 HZ PHE B 1 9.340 -1.273 -4.875 1.00 0.00 H new ATOM 336 N VAL B 2 11.726 6.130 -3.917 1.00 0.00 N ATOM 337 CA VAL B 2 11.819 7.607 -3.743 1.00 0.00 C ATOM 338 C VAL B 2 10.412 8.197 -3.636 1.00 0.00 C ATOM 339 O VAL B 2 9.463 7.667 -4.179 1.00 0.00 O ATOM 340 CB VAL B 2 12.540 8.215 -4.944 1.00 0.00 C ATOM 341 CG1 VAL B 2 13.951 7.633 -5.042 1.00 0.00 C ATOM 342 CG2 VAL B 2 11.765 7.885 -6.219 1.00 0.00 C ATOM 0 H VAL B 2 11.110 5.819 -4.668 1.00 0.00 H new ATOM 0 HA VAL B 2 12.376 7.833 -2.834 1.00 0.00 H new ATOM 0 HB VAL B 2 12.602 9.296 -4.822 1.00 0.00 H new ATOM 0 HG11 VAL B 2 14.465 8.067 -5.899 1.00 0.00 H new ATOM 0 HG12 VAL B 2 14.504 7.865 -4.132 1.00 0.00 H new ATOM 0 HG13 VAL B 2 13.891 6.552 -5.165 1.00 0.00 H new ATOM 0 HG21 VAL B 2 12.277 8.318 -7.078 1.00 0.00 H new ATOM 0 HG22 VAL B 2 11.705 6.803 -6.339 1.00 0.00 H new ATOM 0 HG23 VAL B 2 10.759 8.298 -6.150 1.00 0.00 H new ATOM 352 N ASN B 3 10.268 9.291 -2.940 1.00 0.00 N ATOM 353 CA ASN B 3 8.922 9.916 -2.797 1.00 0.00 C ATOM 354 C ASN B 3 8.207 9.909 -4.147 1.00 0.00 C ATOM 355 O ASN B 3 8.616 10.571 -5.080 1.00 0.00 O ATOM 356 CB ASN B 3 9.078 11.358 -2.307 1.00 0.00 C ATOM 357 CG ASN B 3 7.702 12.016 -2.201 1.00 0.00 C ATOM 358 OD1 ASN B 3 6.747 11.556 -2.796 1.00 0.00 O ATOM 359 ND2 ASN B 3 7.557 13.081 -1.460 1.00 0.00 N ATOM 0 H ASN B 3 11.025 9.780 -2.463 1.00 0.00 H new ATOM 0 HA ASN B 3 8.335 9.349 -2.075 1.00 0.00 H new ATOM 0 HB2 ASN B 3 9.574 11.371 -1.337 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.709 11.920 -2.995 1.00 0.00 H new ATOM 0 HD21 ASN B 3 6.643 13.526 -1.381 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.358 13.468 -0.960 1.00 0.00 H new ATOM 366 N GLN B 4 7.144 9.160 -4.258 1.00 0.00 N ATOM 367 CA GLN B 4 6.410 9.111 -5.550 1.00 0.00 C ATOM 368 C GLN B 4 4.991 8.592 -5.316 1.00 0.00 C ATOM 369 O GLN B 4 4.765 7.403 -5.202 1.00 0.00 O ATOM 370 CB GLN B 4 7.143 8.172 -6.505 1.00 0.00 C ATOM 371 CG GLN B 4 7.144 8.779 -7.906 1.00 0.00 C ATOM 372 CD GLN B 4 7.214 7.665 -8.951 1.00 0.00 C ATOM 373 OE1 GLN B 4 6.864 6.535 -8.674 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.654 7.935 -10.149 1.00 0.00 N ATOM 0 H GLN B 4 6.755 8.583 -3.512 1.00 0.00 H new ATOM 0 HA GLN B 4 6.360 10.111 -5.980 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.166 8.014 -6.164 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.657 7.196 -6.519 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.243 9.375 -8.055 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.994 9.452 -8.020 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.948 8.883 -10.383 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.704 7.198 -10.852 1.00 0.00 H new ATOM 383 N HIS B 5 4.030 9.470 -5.248 1.00 0.00 N ATOM 384 CA HIS B 5 2.626 9.024 -5.027 1.00 0.00 C ATOM 385 C HIS B 5 2.243 8.016 -6.110 1.00 0.00 C ATOM 386 O HIS B 5 2.858 7.958 -7.156 1.00 0.00 O ATOM 387 CB HIS B 5 1.692 10.231 -5.099 1.00 0.00 C ATOM 388 CG HIS B 5 2.039 11.198 -4.001 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.479 12.457 -3.947 1.00 0.00 N ATOM 390 CD2 HIS B 5 2.885 11.080 -2.932 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.992 13.059 -2.864 1.00 0.00 C ATOM 392 NE2 HIS B 5 2.856 12.255 -2.212 1.00 0.00 N ATOM 0 H HIS B 5 4.156 10.478 -5.336 1.00 0.00 H new ATOM 0 HA HIS B 5 2.539 8.558 -4.046 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.784 10.718 -6.070 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.655 9.909 -5.001 1.00 0.00 H new ATOM 0 HD1 HIS B 5 0.806 12.853 -4.603 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.478 10.210 -2.692 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.744 14.063 -2.553 1.00 0.00 H new ATOM 400 N LEU B 6 1.238 7.217 -5.876 1.00 0.00 N ATOM 401 CA LEU B 6 0.841 6.220 -6.908 1.00 0.00 C ATOM 402 C LEU B 6 -0.632 5.836 -6.736 1.00 0.00 C ATOM 403 O LEU B 6 -1.102 5.594 -5.643 1.00 0.00 O ATOM 404 CB LEU B 6 1.714 4.973 -6.768 1.00 0.00 C ATOM 405 CG LEU B 6 3.080 5.237 -7.403 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.908 3.955 -7.384 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.888 5.695 -8.849 1.00 0.00 C ATOM 0 H LEU B 6 0.679 7.211 -5.023 1.00 0.00 H new ATOM 0 HA LEU B 6 0.977 6.657 -7.897 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.833 4.715 -5.716 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.234 4.123 -7.252 1.00 0.00 H new ATOM 0 HG LEU B 6 3.598 6.013 -6.839 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.881 4.144 -7.837 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.045 3.625 -6.354 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.390 3.179 -7.948 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.861 5.884 -9.303 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.370 4.918 -9.411 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.296 6.610 -8.865 1.00 0.00 H new ATOM 419 N CYS B 7 -1.356 5.767 -7.820 1.00 0.00 N ATOM 420 CA CYS B 7 -2.796 5.383 -7.751 1.00 0.00 C ATOM 421 C CYS B 7 -3.076 4.297 -8.788 1.00 0.00 C ATOM 422 O CYS B 7 -2.173 3.703 -9.340 1.00 0.00 O ATOM 423 CB CYS B 7 -3.677 6.603 -8.030 1.00 0.00 C ATOM 424 SG CYS B 7 -4.369 7.220 -6.475 1.00 0.00 S ATOM 0 H CYS B 7 -1.009 5.962 -8.759 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.023 5.006 -6.754 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.091 7.384 -8.514 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.480 6.335 -8.716 1.00 0.00 H new ATOM 429 N GLY B 8 -4.324 4.030 -9.048 1.00 0.00 N ATOM 430 CA GLY B 8 -4.671 2.983 -10.049 1.00 0.00 C ATOM 431 C GLY B 8 -3.822 1.730 -9.811 1.00 0.00 C ATOM 432 O GLY B 8 -3.306 1.506 -8.733 1.00 0.00 O ATOM 0 H GLY B 8 -5.121 4.492 -8.610 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.730 2.734 -9.976 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.501 3.361 -11.057 1.00 0.00 H new ATOM 436 N SER B 9 -3.682 0.906 -10.816 1.00 0.00 N ATOM 437 CA SER B 9 -2.878 -0.338 -10.657 1.00 0.00 C ATOM 438 C SER B 9 -1.435 0.014 -10.282 1.00 0.00 C ATOM 439 O SER B 9 -0.720 -0.785 -9.708 1.00 0.00 O ATOM 440 CB SER B 9 -2.886 -1.119 -11.969 1.00 0.00 C ATOM 441 OG SER B 9 -2.183 -0.381 -12.961 1.00 0.00 O ATOM 0 H SER B 9 -4.091 1.042 -11.740 1.00 0.00 H new ATOM 0 HA SER B 9 -3.314 -0.946 -9.864 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.421 -2.094 -11.827 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.911 -1.299 -12.292 1.00 0.00 H new ATOM 0 HG SER B 9 -2.185 -0.881 -13.804 1.00 0.00 H new ATOM 447 N HIS B 10 -0.998 1.199 -10.602 1.00 0.00 N ATOM 448 CA HIS B 10 0.404 1.593 -10.264 1.00 0.00 C ATOM 449 C HIS B 10 0.592 1.551 -8.749 1.00 0.00 C ATOM 450 O HIS B 10 1.528 0.963 -8.246 1.00 0.00 O ATOM 451 CB HIS B 10 0.698 3.013 -10.764 1.00 0.00 C ATOM 452 CG HIS B 10 -0.106 3.306 -12.001 1.00 0.00 C ATOM 453 ND1 HIS B 10 -1.346 3.861 -12.152 1.00 0.00 N flip ATOM 454 CD2 HIS B 10 0.376 3.020 -13.261 1.00 0.00 C flip ATOM 455 CE1 HIS B 10 -1.642 3.926 -13.497 1.00 0.00 C flip ATOM 456 NE2 HIS B 10 -0.570 3.406 -14.129 1.00 0.00 N flip ATOM 0 H HIS B 10 -1.547 1.913 -11.082 1.00 0.00 H new ATOM 0 HA HIS B 10 1.088 0.896 -10.747 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.458 3.737 -9.986 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.761 3.117 -10.980 1.00 0.00 H new ATOM 0 HD1 HIS B 10 -1.952 4.175 -11.394 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.329 2.573 -13.501 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -2.543 4.312 -13.950 1.00 0.00 H new ATOM 464 N LEU B 11 -0.285 2.179 -8.016 1.00 0.00 N ATOM 465 CA LEU B 11 -0.146 2.180 -6.537 1.00 0.00 C ATOM 466 C LEU B 11 -0.192 0.740 -6.009 1.00 0.00 C ATOM 467 O LEU B 11 0.494 0.398 -5.068 1.00 0.00 O ATOM 468 CB LEU B 11 -1.261 3.034 -5.926 1.00 0.00 C ATOM 469 CG LEU B 11 -2.417 2.163 -5.451 1.00 0.00 C ATOM 470 CD1 LEU B 11 -2.103 1.631 -4.057 1.00 0.00 C ATOM 471 CD2 LEU B 11 -3.675 3.012 -5.399 1.00 0.00 C ATOM 0 H LEU B 11 -1.090 2.690 -8.378 1.00 0.00 H new ATOM 0 HA LEU B 11 0.814 2.610 -6.252 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.866 3.609 -5.088 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.621 3.751 -6.664 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.563 1.325 -6.133 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.927 1.007 -3.712 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.189 1.039 -4.091 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.969 2.467 -3.370 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.512 2.402 -5.060 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.526 3.841 -4.706 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.891 3.404 -6.393 1.00 0.00 H new ATOM 483 N VAL B 12 -0.984 -0.109 -6.611 1.00 0.00 N ATOM 484 CA VAL B 12 -1.036 -1.521 -6.122 1.00 0.00 C ATOM 485 C VAL B 12 0.145 -2.289 -6.696 1.00 0.00 C ATOM 486 O VAL B 12 0.726 -3.116 -6.030 1.00 0.00 O ATOM 487 CB VAL B 12 -2.338 -2.224 -6.522 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.281 -2.255 -5.328 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.019 -1.486 -7.667 1.00 0.00 C ATOM 0 H VAL B 12 -1.587 0.107 -7.405 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.993 -1.499 -5.033 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.099 -3.237 -6.845 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.208 -2.754 -5.609 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.811 -2.797 -4.507 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.500 -1.235 -5.011 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.941 -2.002 -7.935 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.250 -0.467 -7.357 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.354 -1.460 -8.530 1.00 0.00 H new ATOM 499 N GLU B 13 0.522 -2.017 -7.916 1.00 0.00 N ATOM 500 CA GLU B 13 1.690 -2.738 -8.496 1.00 0.00 C ATOM 501 C GLU B 13 2.798 -2.737 -7.446 1.00 0.00 C ATOM 502 O GLU B 13 3.572 -3.667 -7.331 1.00 0.00 O ATOM 503 CB GLU B 13 2.167 -2.028 -9.760 1.00 0.00 C ATOM 504 CG GLU B 13 1.471 -2.636 -10.980 1.00 0.00 C ATOM 505 CD GLU B 13 2.016 -4.043 -11.230 1.00 0.00 C ATOM 506 OE1 GLU B 13 3.068 -4.149 -11.837 1.00 0.00 O ATOM 507 OE2 GLU B 13 1.371 -4.990 -10.809 1.00 0.00 O ATOM 0 H GLU B 13 0.077 -1.335 -8.530 1.00 0.00 H new ATOM 0 HA GLU B 13 1.416 -3.759 -8.763 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.947 -0.962 -9.696 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.248 -2.125 -9.859 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.394 -2.676 -10.815 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.637 -2.009 -11.856 1.00 0.00 H new ATOM 514 N ALA B 14 2.840 -1.705 -6.647 1.00 0.00 N ATOM 515 CA ALA B 14 3.852 -1.638 -5.565 1.00 0.00 C ATOM 516 C ALA B 14 3.406 -2.602 -4.466 1.00 0.00 C ATOM 517 O ALA B 14 4.167 -3.428 -4.003 1.00 0.00 O ATOM 518 CB ALA B 14 3.923 -0.210 -5.018 1.00 0.00 C ATOM 0 H ALA B 14 2.212 -0.903 -6.701 1.00 0.00 H new ATOM 0 HA ALA B 14 4.840 -1.912 -5.934 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.667 -0.162 -4.223 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.204 0.473 -5.820 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.949 0.077 -4.621 1.00 0.00 H new ATOM 524 N LEU B 15 2.158 -2.527 -4.076 1.00 0.00 N ATOM 525 CA LEU B 15 1.647 -3.469 -3.042 1.00 0.00 C ATOM 526 C LEU B 15 1.787 -4.883 -3.595 1.00 0.00 C ATOM 527 O LEU B 15 2.200 -5.803 -2.917 1.00 0.00 O ATOM 528 CB LEU B 15 0.171 -3.180 -2.776 1.00 0.00 C ATOM 529 CG LEU B 15 0.054 -2.128 -1.679 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.392 -1.647 -1.593 1.00 0.00 C ATOM 531 CD2 LEU B 15 0.468 -2.744 -0.341 1.00 0.00 C ATOM 0 H LEU B 15 1.476 -1.856 -4.429 1.00 0.00 H new ATOM 0 HA LEU B 15 2.206 -3.358 -2.113 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.312 -2.827 -3.687 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.342 -4.094 -2.476 1.00 0.00 H new ATOM 0 HG LEU B 15 0.705 -1.284 -1.908 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.479 -0.894 -0.809 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.688 -1.213 -2.548 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.043 -2.490 -1.360 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.385 -1.994 0.446 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.185 -3.586 -0.110 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.499 -3.092 -0.404 1.00 0.00 H new ATOM 543 N TYR B 16 1.450 -5.043 -4.842 1.00 0.00 N ATOM 544 CA TYR B 16 1.553 -6.367 -5.506 1.00 0.00 C ATOM 545 C TYR B 16 2.948 -6.944 -5.257 1.00 0.00 C ATOM 546 O TYR B 16 3.134 -8.142 -5.189 1.00 0.00 O ATOM 547 CB TYR B 16 1.333 -6.167 -7.008 1.00 0.00 C ATOM 548 CG TYR B 16 0.401 -7.226 -7.538 1.00 0.00 C ATOM 549 CD1 TYR B 16 0.761 -8.575 -7.468 1.00 0.00 C ATOM 550 CD2 TYR B 16 -0.827 -6.854 -8.103 1.00 0.00 C ATOM 551 CE1 TYR B 16 -0.105 -9.559 -7.963 1.00 0.00 C ATOM 552 CE2 TYR B 16 -1.695 -7.837 -8.599 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.333 -9.190 -8.529 1.00 0.00 C ATOM 554 OH TYR B 16 -2.187 -10.159 -9.016 1.00 0.00 O ATOM 0 H TYR B 16 1.100 -4.295 -5.440 1.00 0.00 H new ATOM 0 HA TYR B 16 0.807 -7.056 -5.110 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.916 -5.177 -7.194 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.287 -6.215 -7.533 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.707 -8.859 -7.032 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.104 -5.811 -8.156 1.00 0.00 H new ATOM 0 HE1 TYR B 16 0.174 -10.601 -7.908 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.641 -7.552 -9.035 1.00 0.00 H new ATOM 0 HH TYR B 16 -2.995 -9.734 -9.373 1.00 0.00 H new ATOM 564 N LEU B 17 3.930 -6.095 -5.119 1.00 0.00 N ATOM 565 CA LEU B 17 5.312 -6.582 -4.872 1.00 0.00 C ATOM 566 C LEU B 17 5.550 -6.706 -3.365 1.00 0.00 C ATOM 567 O LEU B 17 6.146 -7.657 -2.899 1.00 0.00 O ATOM 568 CB LEU B 17 6.311 -5.589 -5.465 1.00 0.00 C ATOM 569 CG LEU B 17 7.636 -6.302 -5.715 1.00 0.00 C ATOM 570 CD1 LEU B 17 7.898 -6.387 -7.219 1.00 0.00 C ATOM 571 CD2 LEU B 17 8.768 -5.523 -5.040 1.00 0.00 C ATOM 0 H LEU B 17 3.831 -5.081 -5.167 1.00 0.00 H new ATOM 0 HA LEU B 17 5.444 -7.557 -5.340 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.924 -5.178 -6.397 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.458 -4.751 -4.783 1.00 0.00 H new ATOM 0 HG LEU B 17 7.590 -7.309 -5.301 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.845 -6.897 -7.395 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.092 -6.943 -7.698 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.944 -5.382 -7.638 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.716 -6.031 -5.218 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.813 -4.516 -5.454 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.582 -5.467 -3.967 1.00 0.00 H new ATOM 583 N VAL B 18 5.090 -5.755 -2.597 1.00 0.00 N ATOM 584 CA VAL B 18 5.297 -5.828 -1.124 1.00 0.00 C ATOM 585 C VAL B 18 4.961 -7.244 -0.644 1.00 0.00 C ATOM 586 O VAL B 18 5.714 -7.864 0.080 1.00 0.00 O ATOM 587 CB VAL B 18 4.400 -4.787 -0.424 1.00 0.00 C ATOM 588 CG1 VAL B 18 3.071 -5.410 0.019 1.00 0.00 C ATOM 589 CG2 VAL B 18 5.134 -4.239 0.801 1.00 0.00 C ATOM 0 H VAL B 18 4.582 -4.934 -2.926 1.00 0.00 H new ATOM 0 HA VAL B 18 6.336 -5.607 -0.879 1.00 0.00 H new ATOM 0 HB VAL B 18 4.184 -3.985 -1.130 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.460 -4.652 0.509 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.542 -5.796 -0.852 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.266 -6.226 0.715 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.506 -3.502 1.302 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.354 -5.056 1.489 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.066 -3.768 0.487 1.00 0.00 H new ATOM 599 N CYS B 19 3.833 -7.756 -1.050 1.00 0.00 N ATOM 600 CA CYS B 19 3.442 -9.130 -0.629 1.00 0.00 C ATOM 601 C CYS B 19 4.231 -10.152 -1.446 1.00 0.00 C ATOM 602 O CYS B 19 5.082 -10.851 -0.933 1.00 0.00 O ATOM 603 CB CYS B 19 1.946 -9.332 -0.875 1.00 0.00 C ATOM 604 SG CYS B 19 1.004 -8.348 0.313 1.00 0.00 S ATOM 0 H CYS B 19 3.164 -7.281 -1.656 1.00 0.00 H new ATOM 0 HA CYS B 19 3.658 -9.262 0.431 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.690 -9.036 -1.893 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.689 -10.387 -0.775 1.00 0.00 H new HETATM 609 N DAL B 20 3.954 -10.246 -2.718 1.00 0.00 N HETATM 610 CA DAL B 20 4.686 -11.222 -3.573 1.00 0.00 C HETATM 611 CB DAL B 20 4.256 -11.043 -5.031 1.00 0.00 C HETATM 612 C DAL B 20 4.361 -12.645 -3.114 1.00 0.00 C HETATM 613 O DAL B 20 4.981 -13.600 -3.540 1.00 0.00 O HETATM 0 HB3 DAL B 20 3.183 -11.216 -5.118 1.00 0.00 H new HETATM 0 HB2 DAL B 20 4.487 -10.029 -5.357 1.00 0.00 H new HETATM 0 HB1 DAL B 20 4.791 -11.756 -5.658 1.00 0.00 H new HETATM 0 HA DAL B 20 5.759 -11.050 -3.487 1.00 0.00 H new HETATM 0 H DAL B 20 3.288 -9.599 -3.139 1.00 0.00 H new ATOM 619 N GLU B 21 3.395 -12.797 -2.249 1.00 0.00 N ATOM 620 CA GLU B 21 3.033 -14.157 -1.763 1.00 0.00 C ATOM 621 C GLU B 21 1.925 -14.049 -0.713 1.00 0.00 C ATOM 622 O GLU B 21 2.151 -14.258 0.463 1.00 0.00 O ATOM 623 CB GLU B 21 4.260 -14.822 -1.139 1.00 0.00 C ATOM 624 CG GLU B 21 4.144 -16.338 -1.288 1.00 0.00 C ATOM 625 CD GLU B 21 4.666 -17.020 -0.023 1.00 0.00 C ATOM 626 OE1 GLU B 21 4.357 -16.540 1.055 1.00 0.00 O ATOM 627 OE2 GLU B 21 5.367 -18.010 -0.152 1.00 0.00 O ATOM 0 H GLU B 21 2.840 -12.036 -1.858 1.00 0.00 H new ATOM 0 HA GLU B 21 2.681 -14.757 -2.602 1.00 0.00 H new ATOM 0 HB2 GLU B 21 5.168 -14.466 -1.626 1.00 0.00 H new ATOM 0 HB3 GLU B 21 4.337 -14.554 -0.085 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.105 -16.618 -1.462 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.713 -16.673 -2.155 1.00 0.00 H new ATOM 634 N ARG B 22 0.732 -13.724 -1.125 1.00 0.00 N ATOM 635 CA ARG B 22 -0.387 -13.605 -0.149 1.00 0.00 C ATOM 636 C ARG B 22 -1.648 -13.135 -0.874 1.00 0.00 C ATOM 637 O ARG B 22 -2.735 -13.620 -0.627 1.00 0.00 O ATOM 638 CB ARG B 22 -0.014 -12.591 0.935 1.00 0.00 C ATOM 639 CG ARG B 22 0.169 -13.314 2.269 1.00 0.00 C ATOM 640 CD ARG B 22 -0.153 -12.359 3.418 1.00 0.00 C ATOM 641 NE ARG B 22 1.116 -11.881 4.036 1.00 0.00 N ATOM 642 CZ ARG B 22 1.084 -10.989 4.989 1.00 0.00 C ATOM 643 NH1 ARG B 22 0.277 -11.146 6.003 1.00 0.00 N ATOM 644 NH2 ARG B 22 1.859 -9.941 4.928 1.00 0.00 N ATOM 0 H ARG B 22 0.483 -13.535 -2.096 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.572 -14.576 0.310 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.905 -12.072 0.662 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.793 -11.834 1.023 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.483 -14.186 2.314 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.193 -13.677 2.360 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.732 -11.512 3.050 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.766 -12.864 4.164 1.00 0.00 H new ATOM 0 HE ARG B 22 2.010 -12.251 3.714 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -0.328 -11.965 6.051 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.252 -10.449 6.748 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.490 -9.819 4.136 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.834 -9.244 5.672 1.00 0.00 H new HETATM 658 N DAL B 23 -1.515 -12.196 -1.771 1.00 0.00 N HETATM 659 CA DAL B 23 -2.708 -11.700 -2.512 1.00 0.00 C HETATM 660 CB DAL B 23 -2.290 -11.266 -3.918 1.00 0.00 C HETATM 661 C DAL B 23 -3.313 -10.508 -1.769 1.00 0.00 C HETATM 662 O DAL B 23 -4.439 -10.557 -1.313 1.00 0.00 O HETATM 0 HB3 DAL B 23 -1.549 -10.470 -3.848 1.00 0.00 H new HETATM 0 HB2 DAL B 23 -1.860 -12.116 -4.448 1.00 0.00 H new HETATM 0 HB1 DAL B 23 -3.162 -10.903 -4.461 1.00 0.00 H new HETATM 0 HA DAL B 23 -3.449 -12.497 -2.582 1.00 0.00 H new HETATM 0 H DAL B 23 -0.601 -12.204 -2.223 1.00 0.00 H new ATOM 668 N PHE B 24 -2.579 -9.436 -1.646 1.00 0.00 N ATOM 669 CA PHE B 24 -3.118 -8.242 -0.936 1.00 0.00 C ATOM 670 C PHE B 24 -4.468 -7.862 -1.553 1.00 0.00 C ATOM 671 O PHE B 24 -4.996 -8.565 -2.393 1.00 0.00 O ATOM 672 CB PHE B 24 -2.132 -7.075 -1.080 1.00 0.00 C ATOM 673 CG PHE B 24 -2.261 -6.469 -2.457 1.00 0.00 C ATOM 674 CD1 PHE B 24 -3.192 -5.447 -2.681 1.00 0.00 C ATOM 675 CD2 PHE B 24 -1.461 -6.932 -3.509 1.00 0.00 C ATOM 676 CE1 PHE B 24 -3.325 -4.889 -3.957 1.00 0.00 C ATOM 677 CE2 PHE B 24 -1.596 -6.374 -4.789 1.00 0.00 C ATOM 678 CZ PHE B 24 -2.529 -5.352 -5.011 1.00 0.00 C ATOM 0 H PHE B 24 -1.630 -9.336 -2.006 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.252 -8.467 0.122 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.333 -6.320 -0.319 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.112 -7.425 -0.920 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.807 -5.090 -1.869 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.741 -7.718 -3.335 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.043 -4.100 -4.129 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.982 -6.731 -5.602 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.634 -4.921 -5.996 1.00 0.00 H new ATOM 688 N PHE B 25 -5.028 -6.754 -1.151 1.00 0.00 N ATOM 689 CA PHE B 25 -6.336 -6.339 -1.725 1.00 0.00 C ATOM 690 C PHE B 25 -6.480 -4.818 -1.639 1.00 0.00 C ATOM 691 O PHE B 25 -6.392 -4.237 -0.575 1.00 0.00 O ATOM 692 CB PHE B 25 -7.464 -7.002 -0.938 1.00 0.00 C ATOM 693 CG PHE B 25 -7.579 -6.357 0.425 1.00 0.00 C ATOM 694 CD1 PHE B 25 -6.659 -6.676 1.431 1.00 0.00 C ATOM 695 CD2 PHE B 25 -8.607 -5.438 0.681 1.00 0.00 C ATOM 696 CE1 PHE B 25 -6.764 -6.079 2.693 1.00 0.00 C ATOM 697 CE2 PHE B 25 -8.712 -4.840 1.945 1.00 0.00 C ATOM 698 CZ PHE B 25 -7.792 -5.160 2.951 1.00 0.00 C ATOM 0 H PHE B 25 -4.637 -6.121 -0.453 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.387 -6.645 -2.770 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.405 -6.903 -1.479 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.268 -8.069 -0.831 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.867 -7.383 1.233 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.317 -5.191 -0.095 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -6.053 -6.326 3.468 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.503 -4.132 2.143 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.874 -4.700 3.925 1.00 0.00 H new ATOM 708 N TYR B 26 -6.713 -4.169 -2.746 1.00 0.00 N ATOM 709 CA TYR B 26 -6.876 -2.689 -2.715 1.00 0.00 C ATOM 710 C TYR B 26 -8.360 -2.343 -2.837 1.00 0.00 C ATOM 711 O TYR B 26 -9.033 -2.766 -3.755 1.00 0.00 O ATOM 712 CB TYR B 26 -6.105 -2.056 -3.873 1.00 0.00 C ATOM 713 CG TYR B 26 -5.700 -0.654 -3.484 1.00 0.00 C ATOM 714 CD1 TYR B 26 -4.548 -0.447 -2.713 1.00 0.00 C ATOM 715 CD2 TYR B 26 -6.482 0.438 -3.881 1.00 0.00 C ATOM 716 CE1 TYR B 26 -4.178 0.850 -2.340 1.00 0.00 C ATOM 717 CE2 TYR B 26 -6.111 1.737 -3.511 1.00 0.00 C ATOM 718 CZ TYR B 26 -4.959 1.944 -2.739 1.00 0.00 C ATOM 719 OH TYR B 26 -4.595 3.223 -2.372 1.00 0.00 O ATOM 0 H TYR B 26 -6.797 -4.598 -3.668 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.485 -2.302 -1.774 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.223 -2.651 -4.108 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.724 -2.034 -4.770 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.945 -1.289 -2.407 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.371 0.278 -4.473 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.291 1.008 -1.745 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.712 2.579 -3.820 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.668 3.221 -2.053 1.00 0.00 H new ATOM 729 N THR B 27 -8.880 -1.582 -1.913 1.00 0.00 N ATOM 730 CA THR B 27 -10.323 -1.218 -1.973 1.00 0.00 C ATOM 731 C THR B 27 -10.494 0.102 -2.726 1.00 0.00 C ATOM 732 O THR B 27 -11.337 0.227 -3.591 1.00 0.00 O ATOM 733 CB THR B 27 -10.873 -1.073 -0.553 1.00 0.00 C ATOM 734 OG1 THR B 27 -12.261 -0.776 -0.614 1.00 0.00 O ATOM 735 CG2 THR B 27 -10.141 0.057 0.166 1.00 0.00 C ATOM 0 H THR B 27 -8.368 -1.197 -1.120 1.00 0.00 H new ATOM 0 HA THR B 27 -10.870 -2.002 -2.496 1.00 0.00 H new ATOM 0 HB THR B 27 -10.723 -2.005 -0.008 1.00 0.00 H new ATOM 0 HG1 THR B 27 -12.616 -0.684 0.295 1.00 0.00 H new ATOM 0 HG21 THR B 27 -10.534 0.159 1.178 1.00 0.00 H new ATOM 0 HG22 THR B 27 -9.076 -0.170 0.212 1.00 0.00 H new ATOM 0 HG23 THR B 27 -10.290 0.990 -0.377 1.00 0.00 H new ATOM 743 N LYS B 28 -9.703 1.089 -2.407 1.00 0.00 N ATOM 744 CA LYS B 28 -9.830 2.397 -3.109 1.00 0.00 C ATOM 745 C LYS B 28 -11.266 2.916 -2.956 1.00 0.00 C ATOM 746 O LYS B 28 -12.163 2.448 -3.628 1.00 0.00 O ATOM 747 CB LYS B 28 -9.514 2.208 -4.594 1.00 0.00 C ATOM 748 CG LYS B 28 -9.438 3.575 -5.277 1.00 0.00 C ATOM 749 CD LYS B 28 -10.618 3.732 -6.238 1.00 0.00 C ATOM 750 CE LYS B 28 -10.154 4.452 -7.506 1.00 0.00 C ATOM 751 NZ LYS B 28 -10.523 5.894 -7.422 1.00 0.00 N ATOM 0 H LYS B 28 -8.976 1.047 -1.693 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.133 3.115 -2.676 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -8.569 1.678 -4.711 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -10.283 1.596 -5.065 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -9.456 4.368 -4.530 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -8.498 3.670 -5.820 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -11.026 2.754 -6.492 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -11.418 4.297 -5.759 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -9.075 4.348 -7.622 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -10.614 3.998 -8.384 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -10.208 6.384 -8.284 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -11.555 5.983 -7.331 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -10.064 6.322 -6.593 1.00 0.00 H new ATOM 765 N PRO B 29 -11.442 3.868 -2.073 1.00 0.00 N ATOM 766 CA PRO B 29 -12.761 4.469 -1.809 1.00 0.00 C ATOM 767 C PRO B 29 -13.127 5.460 -2.915 1.00 0.00 C ATOM 768 O PRO B 29 -13.721 5.101 -3.913 1.00 0.00 O ATOM 769 CB PRO B 29 -12.570 5.183 -0.469 1.00 0.00 C ATOM 770 CG PRO B 29 -11.050 5.435 -0.322 1.00 0.00 C ATOM 771 CD PRO B 29 -10.347 4.433 -1.258 1.00 0.00 C ATOM 0 HA PRO B 29 -13.569 3.738 -1.781 1.00 0.00 H new ATOM 0 HB2 PRO B 29 -13.123 6.122 -0.447 1.00 0.00 H new ATOM 0 HB3 PRO B 29 -12.944 4.573 0.353 1.00 0.00 H new ATOM 0 HG2 PRO B 29 -10.799 6.461 -0.593 1.00 0.00 H new ATOM 0 HG3 PRO B 29 -10.731 5.291 0.710 1.00 0.00 H new ATOM 0 HD2 PRO B 29 -9.601 4.926 -1.881 1.00 0.00 H new ATOM 0 HD3 PRO B 29 -9.829 3.657 -0.694 1.00 0.00 H new ATOM 779 N THR B 30 -12.779 6.703 -2.746 1.00 0.00 N ATOM 780 CA THR B 30 -13.106 7.718 -3.786 1.00 0.00 C ATOM 781 C THR B 30 -11.835 8.469 -4.185 1.00 0.00 C ATOM 782 O THR B 30 -11.612 8.627 -5.374 1.00 0.00 O ATOM 783 CB THR B 30 -14.129 8.709 -3.230 1.00 0.00 C ATOM 784 OG1 THR B 30 -14.612 9.529 -4.285 1.00 0.00 O ATOM 785 CG2 THR B 30 -13.464 9.581 -2.167 1.00 0.00 C ATOM 786 OXT THR B 30 -11.104 8.873 -3.294 1.00 0.00 O ATOM 0 H THR B 30 -12.281 7.062 -1.931 1.00 0.00 H new ATOM 0 HA THR B 30 -13.523 7.218 -4.660 1.00 0.00 H new ATOM 0 HB THR B 30 -14.961 8.165 -2.784 1.00 0.00 H new ATOM 0 HG1 THR B 30 -15.269 10.164 -3.931 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.192 10.288 -1.769 1.00 0.00 H new ATOM 0 HG22 THR B 30 -13.092 8.950 -1.359 1.00 0.00 H new ATOM 0 HG23 THR B 30 -12.633 10.128 -2.613 1.00 0.00 H new TER 794 THR B 30