USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 257 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 12 SER OG : rot 167:sc= -1.15! USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.312 K(o=-0.31,f=-0.93) 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 15 GLN :FLIP amide:sc= -1.79! C(o=-2.3!,f=-1.8!) USER MOD Single : A 18 ASN : amide:sc= -0.316 K(o=-0.32,f=-2.6!) USER MOD Single : A 19 TYR OH : rot 126:sc= 1.73 USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : B 3 ASN :FLIP amide:sc= 0.591 F(o=-0.7,f=0.59) USER MOD Single : B 4 GLN : amide:sc= -0.675 K(o=-0.68,f=-4.8!) USER MOD Single : B 5 HIS : no HD1:sc= -5.41! C(o=-5.4!,f=-8.3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.569 2.652 2.972 1.00 0.00 N ATOM 11 CA ILE A 2 -6.091 2.555 2.813 1.00 0.00 C ATOM 12 C ILE A 2 -5.571 3.797 2.085 1.00 0.00 C ATOM 13 O ILE A 2 -4.705 4.496 2.571 1.00 0.00 O ATOM 14 CB ILE A 2 -5.749 1.308 1.998 1.00 0.00 C ATOM 15 CG1 ILE A 2 -6.397 0.081 2.642 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.232 1.119 1.964 1.00 0.00 C ATOM 17 CD1 ILE A 2 -5.836 -1.188 1.997 1.00 0.00 C ATOM 0 HA ILE A 2 -5.624 2.489 3.796 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.125 1.428 0.982 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.202 0.074 3.714 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.479 0.119 2.515 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.989 0.230 1.383 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.767 1.991 1.504 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.857 1.001 2.981 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.297 -2.063 2.455 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.054 -1.180 0.929 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.757 -1.226 2.147 1.00 0.00 H new ATOM 29 N VAL A 3 -6.090 4.072 0.920 1.00 0.00 N ATOM 30 CA VAL A 3 -5.624 5.262 0.156 1.00 0.00 C ATOM 31 C VAL A 3 -5.493 6.463 1.094 1.00 0.00 C ATOM 32 O VAL A 3 -4.721 7.368 0.849 1.00 0.00 O ATOM 33 CB VAL A 3 -6.631 5.585 -0.948 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.497 4.561 -2.075 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.046 5.530 -0.375 1.00 0.00 C ATOM 0 H VAL A 3 -6.818 3.522 0.464 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.652 5.046 -0.287 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.435 6.583 -1.340 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.215 4.791 -2.863 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.487 4.599 -2.483 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.694 3.563 -1.685 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.766 5.760 -1.161 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.242 4.531 0.016 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.141 6.259 0.429 1.00 0.00 H new ATOM 45 N GLU A 4 -6.244 6.481 2.162 1.00 0.00 N ATOM 46 CA GLU A 4 -6.164 7.627 3.110 1.00 0.00 C ATOM 47 C GLU A 4 -4.699 8.014 3.326 1.00 0.00 C ATOM 48 O GLU A 4 -4.252 9.049 2.877 1.00 0.00 O ATOM 49 CB GLU A 4 -6.791 7.228 4.448 1.00 0.00 C ATOM 50 CG GLU A 4 -7.526 8.430 5.044 1.00 0.00 C ATOM 51 CD GLU A 4 -8.942 8.502 4.468 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.588 7.469 4.408 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.354 9.588 4.096 1.00 0.00 O ATOM 0 H GLU A 4 -6.909 5.751 2.418 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.705 8.478 2.695 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.484 6.399 4.304 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.019 6.883 5.135 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.568 8.342 6.130 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.984 9.349 4.820 1.00 0.00 H new ATOM 60 N GLN A 5 -3.948 7.193 4.009 1.00 0.00 N ATOM 61 CA GLN A 5 -2.516 7.529 4.243 1.00 0.00 C ATOM 62 C GLN A 5 -1.683 7.074 3.044 1.00 0.00 C ATOM 63 O GLN A 5 -0.572 7.521 2.844 1.00 0.00 O ATOM 64 CB GLN A 5 -2.017 6.828 5.509 1.00 0.00 C ATOM 65 CG GLN A 5 -2.590 7.531 6.741 1.00 0.00 C ATOM 66 CD GLN A 5 -3.929 6.895 7.118 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.059 5.687 7.130 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.938 7.663 7.428 1.00 0.00 N ATOM 0 H GLN A 5 -4.262 6.310 4.412 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.416 8.607 4.368 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.320 5.781 5.501 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.928 6.845 5.541 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.892 7.453 7.574 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.725 8.593 6.536 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.829 8.677 7.418 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.835 7.249 7.680 1.00 0.00 H new ATOM 77 N CYS A 6 -2.215 6.196 2.240 1.00 0.00 N ATOM 78 CA CYS A 6 -1.457 5.723 1.049 1.00 0.00 C ATOM 79 C CYS A 6 -1.804 6.616 -0.143 1.00 0.00 C ATOM 80 O CYS A 6 -1.691 6.220 -1.284 1.00 0.00 O ATOM 81 CB CYS A 6 -1.846 4.274 0.740 1.00 0.00 C ATOM 82 SG CYS A 6 -0.601 3.104 1.372 1.00 0.00 S ATOM 0 H CYS A 6 -3.142 5.786 2.356 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.386 5.771 1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.815 4.053 1.186 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.954 4.146 -0.337 1.00 0.00 H new ATOM 87 N CYS A 7 -2.217 7.824 0.122 1.00 0.00 N ATOM 88 CA CYS A 7 -2.566 8.765 -0.977 1.00 0.00 C ATOM 89 C CYS A 7 -2.712 10.167 -0.387 1.00 0.00 C ATOM 90 O CYS A 7 -2.317 11.150 -0.983 1.00 0.00 O ATOM 91 CB CYS A 7 -3.884 8.339 -1.629 1.00 0.00 C ATOM 92 SG CYS A 7 -4.097 9.230 -3.192 1.00 0.00 S ATOM 0 H CYS A 7 -2.328 8.202 1.063 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.783 8.757 -1.735 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.883 7.264 -1.808 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.718 8.550 -0.960 1.00 0.00 H new ATOM 97 N THR A 8 -3.263 10.263 0.793 1.00 0.00 N ATOM 98 CA THR A 8 -3.422 11.593 1.440 1.00 0.00 C ATOM 99 C THR A 8 -2.244 11.807 2.400 1.00 0.00 C ATOM 100 O THR A 8 -1.922 12.917 2.775 1.00 0.00 O ATOM 101 CB THR A 8 -4.779 11.634 2.183 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.551 12.713 1.676 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.590 11.817 3.695 1.00 0.00 C ATOM 0 H THR A 8 -3.610 9.473 1.337 1.00 0.00 H new ATOM 0 HA THR A 8 -3.419 12.395 0.702 1.00 0.00 H new ATOM 0 HB THR A 8 -5.288 10.684 2.018 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.413 12.745 2.140 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.564 11.841 4.183 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.006 10.987 4.092 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.065 12.753 3.885 1.00 0.00 H new ATOM 111 N SER A 9 -1.603 10.741 2.794 1.00 0.00 N ATOM 112 CA SER A 9 -0.446 10.857 3.723 1.00 0.00 C ATOM 113 C SER A 9 0.803 10.273 3.052 1.00 0.00 C ATOM 114 O SER A 9 1.021 10.455 1.870 1.00 0.00 O ATOM 115 CB SER A 9 -0.758 10.086 5.004 1.00 0.00 C ATOM 116 OG SER A 9 -0.053 10.669 6.092 1.00 0.00 O ATOM 0 H SER A 9 -1.833 9.789 2.510 1.00 0.00 H new ATOM 0 HA SER A 9 -0.264 11.904 3.965 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.830 10.104 5.200 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.472 9.040 4.890 1.00 0.00 H new ATOM 0 HG SER A 9 -0.254 10.175 6.914 1.00 0.00 H new ATOM 122 N ILE A 10 1.627 9.573 3.788 1.00 0.00 N ATOM 123 CA ILE A 10 2.853 8.988 3.176 1.00 0.00 C ATOM 124 C ILE A 10 2.908 7.488 3.469 1.00 0.00 C ATOM 125 O ILE A 10 2.876 7.069 4.610 1.00 0.00 O ATOM 126 CB ILE A 10 4.088 9.668 3.770 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.978 11.182 3.577 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.344 9.155 3.064 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.774 11.495 2.094 1.00 0.00 C ATOM 0 H ILE A 10 1.503 9.383 4.782 1.00 0.00 H new ATOM 0 HA ILE A 10 2.831 9.144 2.098 1.00 0.00 H new ATOM 0 HB ILE A 10 4.151 9.440 4.834 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.145 11.574 4.160 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.881 11.672 3.942 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.223 9.640 3.488 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.423 8.076 3.200 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.282 9.382 2.000 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.696 12.574 1.957 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.622 11.117 1.522 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.859 11.018 1.744 1.00 0.00 H new ATOM 141 N CYS A 11 2.995 6.673 2.452 1.00 0.00 N ATOM 142 CA CYS A 11 3.054 5.200 2.683 1.00 0.00 C ATOM 143 C CYS A 11 4.468 4.696 2.377 1.00 0.00 C ATOM 144 O CYS A 11 5.038 5.009 1.351 1.00 0.00 O ATOM 145 CB CYS A 11 2.048 4.496 1.770 1.00 0.00 C ATOM 146 SG CYS A 11 0.534 4.128 2.696 1.00 0.00 S ATOM 0 H CYS A 11 3.028 6.962 1.474 1.00 0.00 H new ATOM 0 HA CYS A 11 2.807 4.984 3.722 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.817 5.128 0.913 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.480 3.574 1.380 1.00 0.00 H new ATOM 151 N SER A 12 5.043 3.925 3.261 1.00 0.00 N ATOM 152 CA SER A 12 6.420 3.413 3.022 1.00 0.00 C ATOM 153 C SER A 12 6.393 1.891 2.858 1.00 0.00 C ATOM 154 O SER A 12 5.345 1.283 2.765 1.00 0.00 O ATOM 155 CB SER A 12 7.302 3.779 4.213 1.00 0.00 C ATOM 156 OG SER A 12 6.479 4.071 5.335 1.00 0.00 O ATOM 0 H SER A 12 4.617 3.628 4.139 1.00 0.00 H new ATOM 0 HA SER A 12 6.819 3.861 2.112 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.977 2.956 4.447 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.923 4.641 3.969 1.00 0.00 H new ATOM 0 HG SER A 12 7.028 4.096 6.146 1.00 0.00 H new ATOM 162 N LEU A 13 7.543 1.272 2.820 1.00 0.00 N ATOM 163 CA LEU A 13 7.595 -0.209 2.659 1.00 0.00 C ATOM 164 C LEU A 13 7.091 -0.890 3.933 1.00 0.00 C ATOM 165 O LEU A 13 6.574 -1.988 3.896 1.00 0.00 O ATOM 166 CB LEU A 13 9.032 -0.644 2.387 1.00 0.00 C ATOM 167 CG LEU A 13 9.038 -1.690 1.274 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.298 -2.943 1.744 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.340 -1.122 0.036 1.00 0.00 C ATOM 0 H LEU A 13 8.451 1.731 2.894 1.00 0.00 H new ATOM 0 HA LEU A 13 6.960 -0.498 1.821 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.636 0.216 2.098 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.477 -1.056 3.292 1.00 0.00 H new ATOM 0 HG LEU A 13 10.068 -1.948 1.026 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.303 -3.688 0.949 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.794 -3.349 2.625 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.269 -2.686 1.993 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.344 -1.868 -0.759 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.311 -0.863 0.285 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.867 -0.230 -0.302 1.00 0.00 H new ATOM 181 N TYR A 14 7.237 -0.252 5.062 1.00 0.00 N ATOM 182 CA TYR A 14 6.761 -0.877 6.328 1.00 0.00 C ATOM 183 C TYR A 14 5.265 -0.599 6.495 1.00 0.00 C ATOM 184 O TYR A 14 4.554 -1.342 7.143 1.00 0.00 O ATOM 185 CB TYR A 14 7.533 -0.292 7.514 1.00 0.00 C ATOM 186 CG TYR A 14 7.197 1.171 7.670 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.950 1.554 8.180 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.134 2.148 7.306 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.640 2.912 8.326 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.825 3.506 7.453 1.00 0.00 C ATOM 191 CZ TYR A 14 6.577 3.889 7.963 1.00 0.00 C ATOM 192 OH TYR A 14 6.272 5.227 8.107 1.00 0.00 O ATOM 0 H TYR A 14 7.663 0.669 5.162 1.00 0.00 H new ATOM 0 HA TYR A 14 6.929 -1.953 6.291 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.280 -0.832 8.426 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.605 -0.414 7.358 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.227 0.802 8.461 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.095 1.853 6.912 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.678 3.207 8.719 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.548 4.258 7.173 1.00 0.00 H new ATOM 0 HH TYR A 14 7.032 5.770 7.810 1.00 0.00 H new ATOM 202 N GLN A 15 4.781 0.461 5.909 1.00 0.00 N ATOM 203 CA GLN A 15 3.331 0.783 6.026 1.00 0.00 C ATOM 204 C GLN A 15 2.520 -0.225 5.219 1.00 0.00 C ATOM 205 O GLN A 15 1.548 -0.774 5.699 1.00 0.00 O ATOM 206 CB GLN A 15 3.074 2.195 5.496 1.00 0.00 C ATOM 207 CG GLN A 15 1.733 2.705 6.024 1.00 0.00 C ATOM 208 CD GLN A 15 1.747 4.234 6.062 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.569 4.848 6.868 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 1.001 4.877 5.351 1.00 0.00 N flip ATOM 0 H GLN A 15 5.328 1.119 5.353 1.00 0.00 H new ATOM 0 HA GLN A 15 3.031 0.733 7.073 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.877 2.863 5.808 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.069 2.190 4.406 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.922 2.354 5.386 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.548 2.308 7.022 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.358 4.398 4.721 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.017 5.896 5.384 1.00 0.00 H new ATOM 219 N LEU A 16 2.906 -0.486 4.001 1.00 0.00 N ATOM 220 CA LEU A 16 2.147 -1.465 3.198 1.00 0.00 C ATOM 221 C LEU A 16 2.478 -2.866 3.721 1.00 0.00 C ATOM 222 O LEU A 16 1.759 -3.816 3.492 1.00 0.00 O ATOM 223 CB LEU A 16 2.506 -1.277 1.710 1.00 0.00 C ATOM 224 CG LEU A 16 3.525 -2.312 1.220 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.712 -2.358 2.177 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.863 -3.692 1.140 1.00 0.00 C ATOM 0 H LEU A 16 3.709 -0.064 3.536 1.00 0.00 H new ATOM 0 HA LEU A 16 1.070 -1.320 3.287 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.600 -1.350 1.108 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.909 -0.275 1.560 1.00 0.00 H new ATOM 0 HG LEU A 16 3.878 -2.029 0.228 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.434 -3.095 1.826 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.185 -1.377 2.217 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.366 -2.635 3.173 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.591 -4.425 0.791 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.502 -3.980 2.127 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.025 -3.654 0.444 1.00 0.00 H new ATOM 238 N GLU A 17 3.551 -2.993 4.453 1.00 0.00 N ATOM 239 CA GLU A 17 3.897 -4.319 5.020 1.00 0.00 C ATOM 240 C GLU A 17 2.851 -4.619 6.080 1.00 0.00 C ATOM 241 O GLU A 17 2.474 -5.749 6.319 1.00 0.00 O ATOM 242 CB GLU A 17 5.289 -4.263 5.652 1.00 0.00 C ATOM 243 CG GLU A 17 6.313 -4.864 4.686 1.00 0.00 C ATOM 244 CD GLU A 17 6.779 -6.222 5.214 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.883 -6.363 6.422 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.028 -7.098 4.402 1.00 0.00 O ATOM 0 H GLU A 17 4.198 -2.238 4.680 1.00 0.00 H new ATOM 0 HA GLU A 17 3.910 -5.092 4.252 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.554 -3.231 5.884 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.295 -4.813 6.593 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.871 -4.979 3.696 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.165 -4.192 4.578 1.00 0.00 H new ATOM 253 N ASN A 18 2.355 -3.578 6.686 1.00 0.00 N ATOM 254 CA ASN A 18 1.296 -3.725 7.711 1.00 0.00 C ATOM 255 C ASN A 18 -0.010 -4.063 6.995 1.00 0.00 C ATOM 256 O ASN A 18 -0.893 -4.693 7.542 1.00 0.00 O ATOM 257 CB ASN A 18 1.154 -2.401 8.464 1.00 0.00 C ATOM 258 CG ASN A 18 1.864 -2.500 9.815 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.566 -3.457 10.076 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.711 -1.546 10.691 1.00 0.00 N ATOM 0 H ASN A 18 2.646 -2.617 6.508 1.00 0.00 H new ATOM 0 HA ASN A 18 1.543 -4.514 8.421 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.582 -1.589 7.876 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.100 -2.167 8.612 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.180 -1.603 11.595 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.122 -0.743 10.472 1.00 0.00 H new ATOM 267 N TYR A 19 -0.124 -3.653 5.759 1.00 0.00 N ATOM 268 CA TYR A 19 -1.354 -3.948 4.975 1.00 0.00 C ATOM 269 C TYR A 19 -1.514 -5.466 4.856 1.00 0.00 C ATOM 270 O TYR A 19 -2.611 -5.987 4.849 1.00 0.00 O ATOM 271 CB TYR A 19 -1.215 -3.334 3.576 1.00 0.00 C ATOM 272 CG TYR A 19 -1.349 -1.829 3.651 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.323 -1.171 4.890 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.492 -1.088 2.471 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.443 0.223 4.946 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.612 0.306 2.527 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.587 0.962 3.765 1.00 0.00 C ATOM 278 OH TYR A 19 -1.704 2.335 3.820 1.00 0.00 O ATOM 0 H TYR A 19 0.589 -3.123 5.258 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.227 -3.526 5.472 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.248 -3.600 3.149 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.979 -3.742 2.914 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.210 -1.740 5.801 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.510 -1.593 1.516 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.425 0.728 5.900 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.724 0.875 1.616 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.023 2.745 3.247 1.00 0.00 H new ATOM 288 N CYS A 20 -0.422 -6.178 4.766 1.00 0.00 N ATOM 289 CA CYS A 20 -0.503 -7.661 4.651 1.00 0.00 C ATOM 290 C CYS A 20 -0.081 -8.296 5.978 1.00 0.00 C ATOM 291 O CYS A 20 0.049 -7.625 6.983 1.00 0.00 O ATOM 292 CB CYS A 20 0.434 -8.141 3.539 1.00 0.00 C ATOM 293 SG CYS A 20 -0.283 -7.739 1.926 1.00 0.00 S ATOM 0 H CYS A 20 0.523 -5.795 4.767 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.527 -7.951 4.414 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.410 -7.668 3.643 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.591 -9.217 3.621 1.00 0.00 H new ATOM 0 HG CYS A 20 0.515 -8.145 0.983 1.00 0.00 H new ATOM 352 N ASN B 3 8.318 6.644 -0.268 1.00 0.00 N ATOM 353 CA ASN B 3 7.414 7.062 0.840 1.00 0.00 C ATOM 354 C ASN B 3 6.579 8.262 0.387 1.00 0.00 C ATOM 355 O ASN B 3 6.713 9.354 0.902 1.00 0.00 O ATOM 356 CB ASN B 3 8.250 7.454 2.060 1.00 0.00 C ATOM 357 CG ASN B 3 9.430 8.318 1.614 1.00 0.00 C ATOM 358 OD1 ASN B 3 10.645 7.867 1.759 1.00 0.00 O flip ATOM 359 ND2 ASN B 3 9.244 9.416 1.126 1.00 0.00 N flip ATOM 0 HA ASN B 3 6.753 6.236 1.103 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.635 8.001 2.775 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.612 6.560 2.569 1.00 0.00 H new ATOM 0 HD21 ASN B 3 8.294 9.769 1.012 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.038 9.984 0.830 1.00 0.00 H new ATOM 366 N GLN B 4 5.726 8.070 -0.581 1.00 0.00 N ATOM 367 CA GLN B 4 4.892 9.194 -1.078 1.00 0.00 C ATOM 368 C GLN B 4 3.438 8.736 -1.223 1.00 0.00 C ATOM 369 O GLN B 4 3.062 7.671 -0.770 1.00 0.00 O ATOM 370 CB GLN B 4 5.427 9.630 -2.440 1.00 0.00 C ATOM 371 CG GLN B 4 6.275 10.892 -2.280 1.00 0.00 C ATOM 372 CD GLN B 4 7.710 10.503 -1.919 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.037 9.333 -1.858 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.587 11.438 -1.676 1.00 0.00 N ATOM 0 H GLN B 4 5.572 7.177 -1.050 1.00 0.00 H new ATOM 0 HA GLN B 4 4.933 10.025 -0.374 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.025 8.832 -2.879 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.599 9.821 -3.123 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.265 11.469 -3.205 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.854 11.529 -1.503 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.314 12.419 -1.727 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.546 11.188 -1.435 1.00 0.00 H new ATOM 383 N HIS B 5 2.619 9.539 -1.850 1.00 0.00 N ATOM 384 CA HIS B 5 1.196 9.168 -2.037 1.00 0.00 C ATOM 385 C HIS B 5 1.073 8.224 -3.234 1.00 0.00 C ATOM 386 O HIS B 5 1.148 8.636 -4.375 1.00 0.00 O ATOM 387 CB HIS B 5 0.368 10.430 -2.290 1.00 0.00 C ATOM 388 CG HIS B 5 0.758 11.491 -1.297 1.00 0.00 C ATOM 389 ND1 HIS B 5 0.049 11.678 -0.129 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.776 12.403 -1.310 1.00 0.00 C ATOM 391 CE1 HIS B 5 0.647 12.684 0.526 1.00 0.00 C ATOM 392 NE2 HIS B 5 1.709 13.159 -0.158 1.00 0.00 N ATOM 0 H HIS B 5 2.883 10.443 -2.242 1.00 0.00 H new ATOM 0 HA HIS B 5 0.827 8.669 -1.141 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.533 10.789 -3.306 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.695 10.205 -2.200 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.512 12.514 -2.093 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.320 13.066 1.482 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.332 13.918 0.119 1.00 0.00 H new ATOM 400 N LEU B 6 0.905 6.957 -2.983 1.00 0.00 N ATOM 401 CA LEU B 6 0.798 5.977 -4.109 1.00 0.00 C ATOM 402 C LEU B 6 -0.671 5.716 -4.488 1.00 0.00 C ATOM 403 O LEU B 6 -0.954 5.132 -5.514 1.00 0.00 O ATOM 404 CB LEU B 6 1.471 4.649 -3.727 1.00 0.00 C ATOM 405 CG LEU B 6 1.638 4.530 -2.206 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.266 4.500 -1.528 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.390 3.237 -1.881 1.00 0.00 C ATOM 0 H LEU B 6 0.837 6.553 -2.049 1.00 0.00 H new ATOM 0 HA LEU B 6 1.306 6.410 -4.971 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.873 3.816 -4.096 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.446 4.580 -4.209 1.00 0.00 H new ATOM 0 HG LEU B 6 2.199 5.389 -1.839 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.395 4.415 -0.449 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.274 5.419 -1.758 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -0.302 3.644 -1.894 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.511 3.148 -0.801 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.824 2.383 -2.254 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.371 3.258 -2.356 1.00 0.00 H new ATOM 419 N CYS B 7 -1.606 6.149 -3.693 1.00 0.00 N ATOM 420 CA CYS B 7 -3.040 5.923 -4.033 1.00 0.00 C ATOM 421 C CYS B 7 -3.261 4.496 -4.563 1.00 0.00 C ATOM 422 O CYS B 7 -2.391 3.650 -4.502 1.00 0.00 O ATOM 423 CB CYS B 7 -3.471 6.947 -5.082 1.00 0.00 C ATOM 424 SG CYS B 7 -4.897 7.870 -4.455 1.00 0.00 S ATOM 0 H CYS B 7 -1.441 6.651 -2.820 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.642 6.042 -3.132 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.649 7.628 -5.303 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.728 6.445 -6.015 1.00 0.00 H new ATOM 429 N GLY B 8 -4.445 4.224 -5.054 1.00 0.00 N ATOM 430 CA GLY B 8 -4.779 2.861 -5.568 1.00 0.00 C ATOM 431 C GLY B 8 -3.684 2.310 -6.493 1.00 0.00 C ATOM 432 O GLY B 8 -2.634 1.886 -6.053 1.00 0.00 O ATOM 0 H GLY B 8 -5.206 4.900 -5.121 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.919 2.181 -4.728 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.725 2.899 -6.109 1.00 0.00 H new ATOM 436 N SER B 9 -3.968 2.291 -7.773 1.00 0.00 N ATOM 437 CA SER B 9 -3.025 1.749 -8.809 1.00 0.00 C ATOM 438 C SER B 9 -1.577 1.638 -8.310 1.00 0.00 C ATOM 439 O SER B 9 -0.929 0.630 -8.510 1.00 0.00 O ATOM 440 CB SER B 9 -3.057 2.662 -10.034 1.00 0.00 C ATOM 441 OG SER B 9 -4.227 2.389 -10.794 1.00 0.00 O ATOM 0 H SER B 9 -4.846 2.641 -8.157 1.00 0.00 H new ATOM 0 HA SER B 9 -3.360 0.740 -9.051 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.047 3.707 -9.723 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.168 2.502 -10.644 1.00 0.00 H new ATOM 0 HG SER B 9 -4.251 2.975 -11.579 1.00 0.00 H new ATOM 447 N ASP B 10 -1.045 2.660 -7.701 1.00 0.00 N ATOM 448 CA ASP B 10 0.373 2.584 -7.250 1.00 0.00 C ATOM 449 C ASP B 10 0.508 1.757 -5.964 1.00 0.00 C ATOM 450 O ASP B 10 1.256 0.802 -5.917 1.00 0.00 O ATOM 451 CB ASP B 10 0.919 3.993 -7.005 1.00 0.00 C ATOM 452 CG ASP B 10 0.134 5.020 -7.828 1.00 0.00 C ATOM 453 OD1 ASP B 10 -0.339 4.660 -8.894 1.00 0.00 O ATOM 454 OD2 ASP B 10 0.020 6.148 -7.377 1.00 0.00 O ATOM 0 H ASP B 10 -1.524 3.537 -7.497 1.00 0.00 H new ATOM 0 HA ASP B 10 0.947 2.094 -8.037 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.850 4.238 -5.945 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.975 4.033 -7.273 1.00 0.00 H new ATOM 459 N LEU B 11 -0.177 2.119 -4.911 1.00 0.00 N ATOM 460 CA LEU B 11 -0.031 1.347 -3.641 1.00 0.00 C ATOM 461 C LEU B 11 -0.326 -0.131 -3.900 1.00 0.00 C ATOM 462 O LEU B 11 0.361 -1.004 -3.407 1.00 0.00 O ATOM 463 CB LEU B 11 -0.950 1.944 -2.553 1.00 0.00 C ATOM 464 CG LEU B 11 -2.230 1.129 -2.329 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.491 1.048 -0.829 1.00 0.00 C ATOM 466 CD2 LEU B 11 -3.402 1.829 -3.009 1.00 0.00 C ATOM 0 H LEU B 11 -0.824 2.906 -4.874 1.00 0.00 H new ATOM 0 HA LEU B 11 0.994 1.420 -3.276 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.398 2.007 -1.615 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.220 2.962 -2.833 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.118 0.129 -2.747 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.398 0.472 -0.648 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.648 0.561 -0.339 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.614 2.053 -0.426 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.312 1.251 -2.851 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.526 2.825 -2.585 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.206 1.912 -4.078 1.00 0.00 H new ATOM 478 N VAL B 12 -1.335 -0.425 -4.670 1.00 0.00 N ATOM 479 CA VAL B 12 -1.651 -1.851 -4.952 1.00 0.00 C ATOM 480 C VAL B 12 -0.481 -2.470 -5.718 1.00 0.00 C ATOM 481 O VAL B 12 -0.209 -3.648 -5.609 1.00 0.00 O ATOM 482 CB VAL B 12 -2.940 -1.941 -5.770 1.00 0.00 C ATOM 483 CG1 VAL B 12 -2.955 -0.828 -6.817 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.024 -3.301 -6.469 1.00 0.00 C ATOM 0 H VAL B 12 -1.951 0.256 -5.114 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.799 -2.396 -4.020 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.795 -1.830 -5.103 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.873 -0.890 -7.401 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.907 0.140 -6.319 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.096 -0.939 -7.478 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.945 -3.356 -7.049 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.169 -3.422 -7.134 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.018 -4.095 -5.722 1.00 0.00 H new ATOM 494 N GLU B 13 0.232 -1.677 -6.474 1.00 0.00 N ATOM 495 CA GLU B 13 1.398 -2.219 -7.216 1.00 0.00 C ATOM 496 C GLU B 13 2.438 -2.663 -6.192 1.00 0.00 C ATOM 497 O GLU B 13 2.900 -3.789 -6.200 1.00 0.00 O ATOM 498 CB GLU B 13 1.986 -1.127 -8.111 1.00 0.00 C ATOM 499 CG GLU B 13 1.501 -1.328 -9.547 1.00 0.00 C ATOM 500 CD GLU B 13 2.621 -0.958 -10.521 1.00 0.00 C ATOM 501 OE1 GLU B 13 3.717 -1.465 -10.352 1.00 0.00 O ATOM 502 OE2 GLU B 13 2.363 -0.176 -11.420 1.00 0.00 O ATOM 0 H GLU B 13 0.055 -0.681 -6.607 1.00 0.00 H new ATOM 0 HA GLU B 13 1.098 -3.060 -7.841 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.685 -0.144 -7.749 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.075 -1.160 -8.076 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.201 -2.365 -9.699 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.623 -0.711 -9.735 1.00 0.00 H new ATOM 509 N ALA B 14 2.785 -1.789 -5.287 1.00 0.00 N ATOM 510 CA ALA B 14 3.767 -2.162 -4.238 1.00 0.00 C ATOM 511 C ALA B 14 3.187 -3.336 -3.454 1.00 0.00 C ATOM 512 O ALA B 14 3.887 -4.244 -3.056 1.00 0.00 O ATOM 513 CB ALA B 14 3.989 -0.974 -3.299 1.00 0.00 C ATOM 0 H ALA B 14 2.430 -0.835 -5.231 1.00 0.00 H new ATOM 0 HA ALA B 14 4.722 -2.437 -4.686 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.710 -1.249 -2.529 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.371 -0.127 -3.868 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.044 -0.700 -2.830 1.00 0.00 H new ATOM 519 N LEU B 15 1.896 -3.326 -3.254 1.00 0.00 N ATOM 520 CA LEU B 15 1.234 -4.432 -2.523 1.00 0.00 C ATOM 521 C LEU B 15 1.604 -5.754 -3.194 1.00 0.00 C ATOM 522 O LEU B 15 1.650 -6.793 -2.566 1.00 0.00 O ATOM 523 CB LEU B 15 -0.283 -4.217 -2.600 1.00 0.00 C ATOM 524 CG LEU B 15 -0.794 -3.358 -1.427 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.417 -4.264 -0.366 1.00 0.00 C ATOM 526 CD2 LEU B 15 0.349 -2.553 -0.793 1.00 0.00 C ATOM 0 H LEU B 15 1.269 -2.587 -3.572 1.00 0.00 H new ATOM 0 HA LEU B 15 1.552 -4.455 -1.481 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.535 -3.733 -3.543 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.789 -5.182 -2.592 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.538 -2.661 -1.812 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.779 -3.657 0.464 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.250 -4.816 -0.802 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.667 -4.967 -0.002 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.040 -1.956 0.032 1.00 0.00 H new ATOM 0 HD22 LEU B 15 1.111 -3.236 -0.418 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.789 -1.894 -1.542 1.00 0.00 H new ATOM 538 N TYR B 16 1.877 -5.717 -4.470 1.00 0.00 N ATOM 539 CA TYR B 16 2.254 -6.960 -5.191 1.00 0.00 C ATOM 540 C TYR B 16 3.720 -7.277 -4.902 1.00 0.00 C ATOM 541 O TYR B 16 4.035 -8.143 -4.113 1.00 0.00 O ATOM 542 CB TYR B 16 2.061 -6.755 -6.697 1.00 0.00 C ATOM 543 CG TYR B 16 2.791 -7.838 -7.458 1.00 0.00 C ATOM 544 CD1 TYR B 16 2.345 -9.164 -7.388 1.00 0.00 C ATOM 545 CD2 TYR B 16 3.913 -7.517 -8.232 1.00 0.00 C ATOM 546 CE1 TYR B 16 3.020 -10.169 -8.092 1.00 0.00 C ATOM 547 CE2 TYR B 16 4.589 -8.522 -8.937 1.00 0.00 C ATOM 548 CZ TYR B 16 4.143 -9.848 -8.867 1.00 0.00 C ATOM 549 OH TYR B 16 4.808 -10.838 -9.562 1.00 0.00 O ATOM 0 H TYR B 16 1.854 -4.874 -5.044 1.00 0.00 H new ATOM 0 HA TYR B 16 1.626 -7.786 -4.857 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.999 -6.777 -6.943 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.436 -5.775 -6.991 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.480 -9.412 -6.791 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.257 -6.495 -8.286 1.00 0.00 H new ATOM 0 HE1 TYR B 16 2.675 -11.191 -8.038 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.454 -8.274 -9.534 1.00 0.00 H new ATOM 0 HH TYR B 16 5.563 -10.445 -10.049 1.00 0.00 H new ATOM 559 N LEU B 17 4.620 -6.583 -5.538 1.00 0.00 N ATOM 560 CA LEU B 17 6.057 -6.844 -5.303 1.00 0.00 C ATOM 561 C LEU B 17 6.330 -6.923 -3.797 1.00 0.00 C ATOM 562 O LEU B 17 7.290 -7.528 -3.362 1.00 0.00 O ATOM 563 CB LEU B 17 6.873 -5.719 -5.940 1.00 0.00 C ATOM 564 CG LEU B 17 6.883 -4.500 -5.022 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.262 -4.355 -4.378 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.565 -3.246 -5.839 1.00 0.00 C ATOM 0 H LEU B 17 4.417 -5.845 -6.212 1.00 0.00 H new ATOM 0 HA LEU B 17 6.344 -7.795 -5.753 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.893 -6.056 -6.122 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.448 -5.453 -6.908 1.00 0.00 H new ATOM 0 HG LEU B 17 6.132 -4.626 -4.242 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.268 -3.484 -3.723 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.488 -5.249 -3.796 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.015 -4.229 -5.156 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.572 -2.374 -5.185 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.316 -3.120 -6.619 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.581 -3.349 -6.296 1.00 0.00 H new ATOM 578 N VAL B 18 5.492 -6.321 -2.995 1.00 0.00 N ATOM 579 CA VAL B 18 5.706 -6.368 -1.520 1.00 0.00 C ATOM 580 C VAL B 18 5.112 -7.660 -0.954 1.00 0.00 C ATOM 581 O VAL B 18 5.819 -8.600 -0.648 1.00 0.00 O ATOM 582 CB VAL B 18 5.018 -5.172 -0.865 1.00 0.00 C ATOM 583 CG1 VAL B 18 5.095 -5.314 0.654 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.716 -3.878 -1.290 1.00 0.00 C ATOM 0 H VAL B 18 4.669 -5.799 -3.298 1.00 0.00 H new ATOM 0 HA VAL B 18 6.776 -6.336 -1.313 1.00 0.00 H new ATOM 0 HB VAL B 18 3.975 -5.139 -1.179 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.605 -4.462 1.124 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.596 -6.234 0.959 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.140 -5.348 0.964 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.222 -3.027 -0.821 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.760 -3.909 -0.979 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.663 -3.775 -2.374 1.00 0.00 H new