USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 361 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 8 THR OG1 : rot 180:sc= -0.787 USER MOD Set 1.2: A 12 SER OG : rot 160:sc= 0 USER MOD Set 2.1: A 6 SER OG : rot 179:sc= 0.611 USER MOD Set 2.2: B 4 GLN : amide:sc= -0.0342 K(o=0.58,f=-5.4!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= -2.93! USER MOD Single : A 11 SER OG : rot 70:sc= 1.11 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.021 X(o=-0.021,f=-0.032) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -4.32! C(o=-7.5!,f=-4.3!) USER MOD Single : B 1 PHE N :NH3+ -152:sc= 1.25 (180deg=0.295) USER MOD Single : B 3 ASN : amide:sc= -3.87! C(o=-3.9!,f=-6.5!) USER MOD Single : B 5 HIS : no HD1:sc= -5.48! C(o=-5.5!,f=-11!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 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 ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.261 3.887 8.631 1.00 0.00 N ATOM 11 CA ILE A 2 -4.259 3.656 7.160 1.00 0.00 C ATOM 12 C ILE A 2 -4.107 4.994 6.435 1.00 0.00 C ATOM 13 O ILE A 2 -3.932 6.027 7.049 1.00 0.00 O ATOM 14 CB ILE A 2 -5.581 3.007 6.750 1.00 0.00 C ATOM 15 CG1 ILE A 2 -6.715 3.605 7.583 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.511 1.500 6.997 1.00 0.00 C ATOM 17 CD1 ILE A 2 -8.059 3.269 6.935 1.00 0.00 C ATOM 0 HA ILE A 2 -3.429 3.001 6.894 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.764 3.192 5.692 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.681 3.211 8.599 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.595 4.686 7.656 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.454 1.039 6.704 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.700 1.072 6.408 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.329 1.313 8.055 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.867 3.696 7.530 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.091 3.685 5.928 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.178 2.187 6.885 1.00 0.00 H new ATOM 29 N VAL A 3 -4.179 4.983 5.132 1.00 0.00 N ATOM 30 CA VAL A 3 -4.046 6.255 4.371 1.00 0.00 C ATOM 31 C VAL A 3 -5.105 7.240 4.841 1.00 0.00 C ATOM 32 O VAL A 3 -6.279 6.935 4.910 1.00 0.00 O ATOM 33 CB VAL A 3 -4.226 5.985 2.880 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.060 5.136 2.383 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.537 5.234 2.648 1.00 0.00 C ATOM 0 H VAL A 3 -4.324 4.149 4.563 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.055 6.676 4.543 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.253 6.930 2.338 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.182 4.939 1.318 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.124 5.670 2.549 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.040 4.192 2.927 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.663 5.043 1.582 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.514 4.287 3.187 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.370 5.837 3.009 1.00 0.00 H new ATOM 45 N GLU A 4 -4.689 8.420 5.168 1.00 0.00 N ATOM 46 CA GLU A 4 -5.645 9.449 5.636 1.00 0.00 C ATOM 47 C GLU A 4 -5.090 10.817 5.253 1.00 0.00 C ATOM 48 O GLU A 4 -5.429 11.826 5.840 1.00 0.00 O ATOM 49 CB GLU A 4 -5.786 9.349 7.157 1.00 0.00 C ATOM 50 CG GLU A 4 -7.121 9.952 7.595 1.00 0.00 C ATOM 51 CD GLU A 4 -6.893 10.855 8.808 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.209 11.854 8.657 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.408 10.534 9.866 1.00 0.00 O ATOM 0 H GLU A 4 -3.715 8.721 5.131 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.625 9.303 5.181 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.728 8.306 7.469 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.963 9.873 7.643 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.560 10.525 6.778 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.827 9.160 7.844 1.00 0.00 H new ATOM 60 N GLN A 5 -4.216 10.855 4.279 1.00 0.00 N ATOM 61 CA GLN A 5 -3.624 12.164 3.876 1.00 0.00 C ATOM 62 C GLN A 5 -3.400 12.218 2.351 1.00 0.00 C ATOM 63 O GLN A 5 -4.342 12.242 1.583 1.00 0.00 O ATOM 64 CB GLN A 5 -2.299 12.350 4.621 1.00 0.00 C ATOM 65 CG GLN A 5 -1.774 13.767 4.390 1.00 0.00 C ATOM 66 CD GLN A 5 -0.886 14.175 5.563 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.200 13.657 5.727 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.304 15.092 6.392 1.00 0.00 N ATOM 0 H GLN A 5 -3.890 10.045 3.751 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.310 12.970 4.136 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.442 12.174 5.687 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.569 11.620 4.272 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.209 13.810 3.459 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.606 14.464 4.290 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.216 15.527 6.254 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.718 15.374 7.178 1.00 0.00 H new ATOM 77 N SER A 6 -2.167 12.251 1.907 1.00 0.00 N ATOM 78 CA SER A 6 -1.889 12.318 0.441 1.00 0.00 C ATOM 79 C SER A 6 -1.904 10.920 -0.148 1.00 0.00 C ATOM 80 O SER A 6 -1.023 10.538 -0.897 1.00 0.00 O ATOM 81 CB SER A 6 -0.518 12.955 0.213 1.00 0.00 C ATOM 82 OG SER A 6 -0.346 14.034 1.123 1.00 0.00 O ATOM 0 H SER A 6 -1.338 12.234 2.501 1.00 0.00 H new ATOM 0 HA SER A 6 -2.656 12.920 -0.045 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.269 12.214 0.356 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.436 13.313 -0.813 1.00 0.00 H new ATOM 0 HG SER A 6 0.541 14.431 0.996 1.00 0.00 H new ATOM 88 N CYS A 7 -2.894 10.132 0.172 1.00 0.00 N ATOM 89 CA CYS A 7 -2.928 8.772 -0.414 1.00 0.00 C ATOM 90 C CYS A 7 -1.516 8.150 -0.254 1.00 0.00 C ATOM 91 O CYS A 7 -1.157 7.221 -0.914 1.00 0.00 O ATOM 92 CB CYS A 7 -3.297 8.992 -1.893 1.00 0.00 C ATOM 93 SG CYS A 7 -4.230 7.620 -2.644 1.00 0.00 S ATOM 0 H CYS A 7 -3.663 10.368 0.800 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.639 8.095 0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.886 9.905 -1.976 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.382 9.149 -2.464 1.00 0.00 H new ATOM 98 N THR A 8 -0.731 8.696 0.646 1.00 0.00 N ATOM 99 CA THR A 8 0.671 8.234 0.931 1.00 0.00 C ATOM 100 C THR A 8 1.157 7.085 0.040 1.00 0.00 C ATOM 101 O THR A 8 1.154 7.208 -1.159 1.00 0.00 O ATOM 102 CB THR A 8 0.722 7.853 2.391 1.00 0.00 C ATOM 103 OG1 THR A 8 -0.030 6.666 2.608 1.00 0.00 O ATOM 104 CG2 THR A 8 0.111 9.007 3.159 1.00 0.00 C ATOM 0 H THR A 8 -1.021 9.484 1.225 1.00 0.00 H new ATOM 0 HA THR A 8 1.355 9.051 0.700 1.00 0.00 H new ATOM 0 HB THR A 8 1.745 7.663 2.717 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.008 6.423 3.557 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.123 8.782 4.225 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.687 9.913 2.973 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.918 9.158 2.832 1.00 0.00 H new ATOM 112 N SER A 9 1.637 6.002 0.631 1.00 0.00 N ATOM 113 CA SER A 9 2.193 4.851 -0.161 1.00 0.00 C ATOM 114 C SER A 9 3.704 5.018 -0.274 1.00 0.00 C ATOM 115 O SER A 9 4.381 4.211 -0.881 1.00 0.00 O ATOM 116 CB SER A 9 1.625 4.818 -1.574 1.00 0.00 C ATOM 117 OG SER A 9 1.940 3.573 -2.185 1.00 0.00 O ATOM 0 H SER A 9 1.665 5.870 1.642 1.00 0.00 H new ATOM 0 HA SER A 9 1.924 3.928 0.353 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.544 4.958 -1.546 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.037 5.638 -2.162 1.00 0.00 H new ATOM 0 HG SER A 9 1.573 3.552 -3.093 1.00 0.00 H new ATOM 123 N ILE A 10 4.244 6.063 0.283 1.00 0.00 N ATOM 124 CA ILE A 10 5.716 6.263 0.172 1.00 0.00 C ATOM 125 C ILE A 10 6.396 5.592 1.365 1.00 0.00 C ATOM 126 O ILE A 10 6.949 4.516 1.248 1.00 0.00 O ATOM 127 CB ILE A 10 6.043 7.763 0.139 1.00 0.00 C ATOM 128 CG1 ILE A 10 4.800 8.564 -0.271 1.00 0.00 C ATOM 129 CG2 ILE A 10 7.155 8.019 -0.881 1.00 0.00 C ATOM 130 CD1 ILE A 10 4.191 7.967 -1.545 1.00 0.00 C ATOM 0 H ILE A 10 3.739 6.780 0.804 1.00 0.00 H new ATOM 0 HA ILE A 10 6.082 5.816 -0.752 1.00 0.00 H new ATOM 0 HB ILE A 10 6.366 8.076 1.132 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.066 8.550 0.534 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.068 9.607 -0.440 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.388 9.083 -0.906 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.046 7.459 -0.596 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.824 7.697 -1.868 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.309 8.541 -1.830 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.924 8.004 -2.351 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.906 6.931 -1.361 1.00 0.00 H new ATOM 142 N SER A 11 6.342 6.197 2.516 1.00 0.00 N ATOM 143 CA SER A 11 6.967 5.564 3.710 1.00 0.00 C ATOM 144 C SER A 11 5.898 4.736 4.427 1.00 0.00 C ATOM 145 O SER A 11 5.523 5.012 5.549 1.00 0.00 O ATOM 146 CB SER A 11 7.508 6.645 4.646 1.00 0.00 C ATOM 147 OG SER A 11 6.426 7.252 5.340 1.00 0.00 O ATOM 0 H SER A 11 5.895 7.098 2.683 1.00 0.00 H new ATOM 0 HA SER A 11 7.795 4.923 3.408 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.211 6.209 5.356 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.055 7.395 4.075 1.00 0.00 H new ATOM 0 HG SER A 11 6.051 6.614 5.983 1.00 0.00 H new ATOM 153 N SER A 12 5.399 3.727 3.768 1.00 0.00 N ATOM 154 CA SER A 12 4.344 2.868 4.373 1.00 0.00 C ATOM 155 C SER A 12 4.278 1.521 3.640 1.00 0.00 C ATOM 156 O SER A 12 3.642 0.600 4.100 1.00 0.00 O ATOM 157 CB SER A 12 2.989 3.569 4.270 1.00 0.00 C ATOM 158 OG SER A 12 2.806 4.047 2.945 1.00 0.00 O ATOM 0 H SER A 12 5.681 3.459 2.825 1.00 0.00 H new ATOM 0 HA SER A 12 4.587 2.694 5.421 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.188 2.878 4.533 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.941 4.397 4.977 1.00 0.00 H new ATOM 0 HG SER A 12 1.852 4.201 2.782 1.00 0.00 H new ATOM 164 N LEU A 13 4.930 1.388 2.508 1.00 0.00 N ATOM 165 CA LEU A 13 4.898 0.092 1.783 1.00 0.00 C ATOM 166 C LEU A 13 5.459 -0.977 2.709 1.00 0.00 C ATOM 167 O LEU A 13 4.966 -2.085 2.778 1.00 0.00 O ATOM 168 CB LEU A 13 5.755 0.201 0.517 1.00 0.00 C ATOM 169 CG LEU A 13 4.912 0.749 -0.644 1.00 0.00 C ATOM 170 CD1 LEU A 13 3.903 1.782 -0.129 1.00 0.00 C ATOM 171 CD2 LEU A 13 5.835 1.420 -1.664 1.00 0.00 C ATOM 0 H LEU A 13 5.479 2.123 2.062 1.00 0.00 H new ATOM 0 HA LEU A 13 3.880 -0.167 1.493 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.606 0.857 0.700 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.157 -0.778 0.255 1.00 0.00 H new ATOM 0 HG LEU A 13 4.373 -0.076 -1.109 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.313 2.161 -0.963 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.242 1.313 0.600 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.436 2.607 0.343 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.241 1.811 -2.490 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.373 2.238 -1.185 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.549 0.690 -2.044 1.00 0.00 H new ATOM 183 N TYR A 14 6.470 -0.631 3.450 1.00 0.00 N ATOM 184 CA TYR A 14 7.048 -1.602 4.411 1.00 0.00 C ATOM 185 C TYR A 14 5.929 -2.023 5.349 1.00 0.00 C ATOM 186 O TYR A 14 5.868 -3.143 5.806 1.00 0.00 O ATOM 187 CB TYR A 14 8.168 -0.935 5.211 1.00 0.00 C ATOM 188 CG TYR A 14 9.164 -1.977 5.670 1.00 0.00 C ATOM 189 CD1 TYR A 14 9.607 -2.967 4.782 1.00 0.00 C ATOM 190 CD2 TYR A 14 9.649 -1.950 6.986 1.00 0.00 C ATOM 191 CE1 TYR A 14 10.536 -3.926 5.208 1.00 0.00 C ATOM 192 CE2 TYR A 14 10.576 -2.911 7.412 1.00 0.00 C ATOM 193 CZ TYR A 14 11.019 -3.899 6.523 1.00 0.00 C ATOM 194 OH TYR A 14 11.934 -4.843 6.942 1.00 0.00 O ATOM 0 H TYR A 14 6.921 0.284 3.431 1.00 0.00 H new ATOM 0 HA TYR A 14 7.465 -2.464 3.890 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.669 -0.186 4.597 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.751 -0.414 6.073 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.232 -2.991 3.769 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.308 -1.188 7.671 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.880 -4.686 4.522 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.949 -2.890 8.425 1.00 0.00 H new ATOM 0 HH TYR A 14 12.166 -4.680 7.880 1.00 0.00 H new ATOM 204 N GLN A 15 5.029 -1.122 5.621 1.00 0.00 N ATOM 205 CA GLN A 15 3.889 -1.464 6.518 1.00 0.00 C ATOM 206 C GLN A 15 2.864 -2.283 5.729 1.00 0.00 C ATOM 207 O GLN A 15 2.156 -3.103 6.278 1.00 0.00 O ATOM 208 CB GLN A 15 3.242 -0.186 7.057 1.00 0.00 C ATOM 209 CG GLN A 15 3.995 0.266 8.311 1.00 0.00 C ATOM 210 CD GLN A 15 3.432 -0.461 9.535 1.00 0.00 C ATOM 211 OE1 GLN A 15 2.307 -0.229 9.930 1.00 0.00 O ATOM 212 NE2 GLN A 15 4.174 -1.339 10.157 1.00 0.00 N ATOM 0 H GLN A 15 5.032 -0.167 5.263 1.00 0.00 H new ATOM 0 HA GLN A 15 4.251 -2.049 7.363 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.269 0.597 6.300 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.193 -0.366 7.293 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.059 0.053 8.206 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.897 1.344 8.438 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.119 -1.534 9.826 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.808 -1.829 10.973 1.00 0.00 H new ATOM 221 N LEU A 16 2.804 -2.090 4.440 1.00 0.00 N ATOM 222 CA LEU A 16 1.852 -2.884 3.611 1.00 0.00 C ATOM 223 C LEU A 16 2.417 -4.294 3.448 1.00 0.00 C ATOM 224 O LEU A 16 1.798 -5.158 2.863 1.00 0.00 O ATOM 225 CB LEU A 16 1.683 -2.240 2.230 1.00 0.00 C ATOM 226 CG LEU A 16 0.579 -1.181 2.280 1.00 0.00 C ATOM 227 CD1 LEU A 16 1.217 0.194 2.362 1.00 0.00 C ATOM 228 CD2 LEU A 16 -0.268 -1.243 1.009 1.00 0.00 C ATOM 0 H LEU A 16 3.372 -1.418 3.925 1.00 0.00 H new ATOM 0 HA LEU A 16 0.879 -2.916 4.101 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.622 -1.785 1.914 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.434 -3.002 1.492 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.052 -1.367 3.149 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.438 0.955 2.398 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.829 0.258 3.262 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.843 0.357 1.485 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.050 -0.485 1.056 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.365 -1.058 0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.723 -2.230 0.923 1.00 0.00 H new ATOM 240 N GLU A 17 3.590 -4.537 3.971 1.00 0.00 N ATOM 241 CA GLU A 17 4.178 -5.896 3.855 1.00 0.00 C ATOM 242 C GLU A 17 3.397 -6.836 4.769 1.00 0.00 C ATOM 243 O GLU A 17 3.337 -8.030 4.549 1.00 0.00 O ATOM 244 CB GLU A 17 5.661 -5.858 4.245 1.00 0.00 C ATOM 245 CG GLU A 17 5.809 -5.879 5.767 1.00 0.00 C ATOM 246 CD GLU A 17 7.289 -5.752 6.132 1.00 0.00 C ATOM 247 OE1 GLU A 17 7.930 -4.846 5.623 1.00 0.00 O ATOM 248 OE2 GLU A 17 7.759 -6.566 6.910 1.00 0.00 O ATOM 0 H GLU A 17 4.161 -3.855 4.470 1.00 0.00 H new ATOM 0 HA GLU A 17 4.113 -6.253 2.827 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.181 -6.712 3.810 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.128 -4.960 3.840 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.242 -5.061 6.211 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.401 -6.806 6.171 1.00 0.00 H new ATOM 255 N ASN A 18 2.761 -6.297 5.772 1.00 0.00 N ATOM 256 CA ASN A 18 1.942 -7.150 6.673 1.00 0.00 C ATOM 257 C ASN A 18 0.521 -7.184 6.125 1.00 0.00 C ATOM 258 O ASN A 18 -0.412 -7.592 6.787 1.00 0.00 O ATOM 259 CB ASN A 18 1.938 -6.571 8.089 1.00 0.00 C ATOM 260 CG ASN A 18 1.750 -7.702 9.104 1.00 0.00 C ATOM 261 OD1 ASN A 18 2.630 -8.518 9.292 1.00 0.00 O ATOM 262 ND2 ASN A 18 0.631 -7.785 9.770 1.00 0.00 N ATOM 0 H ASN A 18 2.774 -5.304 6.005 1.00 0.00 H new ATOM 0 HA ASN A 18 2.358 -8.156 6.716 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.874 -6.047 8.282 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.137 -5.839 8.192 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.496 -8.535 10.448 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.108 -7.100 9.613 1.00 0.00 H new ATOM 269 N TYR A 19 0.362 -6.738 4.911 1.00 0.00 N ATOM 270 CA TYR A 19 -0.973 -6.709 4.284 1.00 0.00 C ATOM 271 C TYR A 19 -1.078 -7.861 3.283 1.00 0.00 C ATOM 272 O TYR A 19 -1.994 -7.922 2.487 1.00 0.00 O ATOM 273 CB TYR A 19 -1.132 -5.370 3.564 1.00 0.00 C ATOM 274 CG TYR A 19 -1.230 -4.236 4.571 1.00 0.00 C ATOM 275 CD1 TYR A 19 -0.335 -4.139 5.657 1.00 0.00 C ATOM 276 CD2 TYR A 19 -2.227 -3.271 4.410 1.00 0.00 C ATOM 277 CE1 TYR A 19 -0.453 -3.080 6.568 1.00 0.00 C ATOM 278 CE2 TYR A 19 -2.343 -2.213 5.320 1.00 0.00 C ATOM 279 CZ TYR A 19 -1.456 -2.117 6.399 1.00 0.00 C ATOM 280 OH TYR A 19 -1.572 -1.073 7.297 1.00 0.00 O ATOM 0 H TYR A 19 1.118 -6.388 4.323 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.757 -6.819 5.033 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.283 -5.203 2.901 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.026 -5.389 2.940 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.440 -4.880 5.786 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.913 -3.341 3.579 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.230 -3.007 7.401 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.117 -1.471 5.189 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.318 -0.495 7.033 1.00 0.00 H new ATOM 290 N CYS A 20 -0.133 -8.765 3.301 1.00 0.00 N ATOM 291 CA CYS A 20 -0.169 -9.896 2.335 1.00 0.00 C ATOM 292 C CYS A 20 0.135 -11.208 3.063 1.00 0.00 C ATOM 293 O CYS A 20 0.745 -11.217 4.115 1.00 0.00 O ATOM 294 CB CYS A 20 0.880 -9.633 1.258 1.00 0.00 C ATOM 295 SG CYS A 20 0.870 -7.873 0.864 1.00 0.00 S ATOM 0 H CYS A 20 0.660 -8.767 3.943 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.156 -9.978 1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.866 -9.937 1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.663 -10.222 0.367 1.00 0.00 H new ATOM 300 N ASN A 21 -0.294 -12.315 2.519 1.00 0.00 N ATOM 301 CA ASN A 21 -0.040 -13.622 3.194 1.00 0.00 C ATOM 302 C ASN A 21 1.467 -13.849 3.346 1.00 0.00 C ATOM 303 O ASN A 21 2.122 -14.070 2.340 1.00 0.00 O ATOM 304 CB ASN A 21 -0.658 -14.759 2.371 1.00 0.00 C ATOM 305 CG ASN A 21 0.094 -14.917 1.048 1.00 0.00 C ATOM 306 OD1 ASN A 21 -0.286 -14.228 0.007 1.00 0.00 O flip ATOM 307 ND2 ASN A 21 1.038 -15.678 0.960 1.00 0.00 N flip ATOM 308 OXT ASN A 21 1.941 -13.797 4.469 1.00 0.00 O ATOM 0 H ASN A 21 -0.808 -12.372 1.640 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.497 -13.606 4.183 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.617 -15.691 2.935 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.710 -14.549 2.178 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.336 -16.217 1.773 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.532 -15.777 0.073 1.00 0.00 H new ATOM 316 N PHE B 1 8.189 4.593 -7.815 1.00 0.00 N ATOM 317 CA PHE B 1 6.699 4.580 -7.851 1.00 0.00 C ATOM 318 C PHE B 1 6.167 5.944 -7.408 1.00 0.00 C ATOM 319 O PHE B 1 5.330 6.038 -6.541 1.00 0.00 O ATOM 320 CB PHE B 1 6.175 3.495 -6.906 1.00 0.00 C ATOM 321 CG PHE B 1 6.670 3.761 -5.502 1.00 0.00 C ATOM 322 CD1 PHE B 1 7.929 3.294 -5.103 1.00 0.00 C ATOM 323 CD2 PHE B 1 5.869 4.473 -4.598 1.00 0.00 C ATOM 324 CE1 PHE B 1 8.388 3.541 -3.802 1.00 0.00 C ATOM 325 CE2 PHE B 1 6.328 4.721 -3.298 1.00 0.00 C ATOM 326 CZ PHE B 1 7.587 4.255 -2.901 1.00 0.00 C ATOM 0 H1 PHE B 1 8.559 3.920 -8.516 1.00 0.00 H new ATOM 0 H2 PHE B 1 8.533 5.549 -8.037 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.516 4.319 -6.866 1.00 0.00 H new ATOM 0 HA PHE B 1 6.361 4.371 -8.866 1.00 0.00 H new ATOM 0 HB2 PHE B 1 5.085 3.481 -6.921 1.00 0.00 H new ATOM 0 HB3 PHE B 1 6.511 2.514 -7.241 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.546 2.744 -5.798 1.00 0.00 H new ATOM 0 HD2 PHE B 1 4.897 4.831 -4.904 1.00 0.00 H new ATOM 0 HE1 PHE B 1 9.359 3.181 -3.494 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.711 5.271 -2.603 1.00 0.00 H new ATOM 0 HZ PHE B 1 7.941 4.446 -1.899 1.00 0.00 H new ATOM 338 N VAL B 2 6.651 7.004 -7.994 1.00 0.00 N ATOM 339 CA VAL B 2 6.171 8.355 -7.593 1.00 0.00 C ATOM 340 C VAL B 2 6.603 8.620 -6.145 1.00 0.00 C ATOM 341 O VAL B 2 7.380 7.877 -5.578 1.00 0.00 O ATOM 342 CB VAL B 2 4.636 8.419 -7.753 1.00 0.00 C ATOM 343 CG1 VAL B 2 3.924 8.358 -6.397 1.00 0.00 C ATOM 344 CG2 VAL B 2 4.263 9.727 -8.453 1.00 0.00 C ATOM 0 H VAL B 2 7.356 6.993 -8.731 1.00 0.00 H new ATOM 0 HA VAL B 2 6.605 9.127 -8.229 1.00 0.00 H new ATOM 0 HB VAL B 2 4.319 7.559 -8.343 1.00 0.00 H new ATOM 0 HG11 VAL B 2 2.846 8.406 -6.550 1.00 0.00 H new ATOM 0 HG12 VAL B 2 4.178 7.425 -5.894 1.00 0.00 H new ATOM 0 HG13 VAL B 2 4.241 9.200 -5.782 1.00 0.00 H new ATOM 0 HG21 VAL B 2 3.181 9.781 -8.570 1.00 0.00 H new ATOM 0 HG22 VAL B 2 4.606 10.571 -7.854 1.00 0.00 H new ATOM 0 HG23 VAL B 2 4.737 9.763 -9.434 1.00 0.00 H new ATOM 354 N ASN B 3 6.117 9.668 -5.542 1.00 0.00 N ATOM 355 CA ASN B 3 6.526 9.953 -4.137 1.00 0.00 C ATOM 356 C ASN B 3 5.480 10.814 -3.425 1.00 0.00 C ATOM 357 O ASN B 3 5.820 11.786 -2.786 1.00 0.00 O ATOM 358 CB ASN B 3 7.866 10.692 -4.142 1.00 0.00 C ATOM 359 CG ASN B 3 8.614 10.397 -2.842 1.00 0.00 C ATOM 360 OD1 ASN B 3 8.785 9.253 -2.473 1.00 0.00 O ATOM 361 ND2 ASN B 3 9.071 11.389 -2.128 1.00 0.00 N ATOM 0 H ASN B 3 5.462 10.333 -5.954 1.00 0.00 H new ATOM 0 HA ASN B 3 6.617 9.006 -3.605 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.464 10.378 -4.998 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.702 11.765 -4.245 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.572 11.204 -1.259 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.927 12.350 -2.439 1.00 0.00 H new ATOM 368 N GLN B 4 4.221 10.449 -3.512 1.00 0.00 N ATOM 369 CA GLN B 4 3.141 11.233 -2.820 1.00 0.00 C ATOM 370 C GLN B 4 1.799 11.041 -3.548 1.00 0.00 C ATOM 371 O GLN B 4 1.737 11.004 -4.760 1.00 0.00 O ATOM 372 CB GLN B 4 3.512 12.725 -2.803 1.00 0.00 C ATOM 373 CG GLN B 4 2.280 13.582 -2.492 1.00 0.00 C ATOM 374 CD GLN B 4 2.549 14.425 -1.243 1.00 0.00 C ATOM 375 OE1 GLN B 4 2.072 14.111 -0.170 1.00 0.00 O ATOM 376 NE2 GLN B 4 3.297 15.489 -1.337 1.00 0.00 N ATOM 0 H GLN B 4 3.892 9.638 -4.035 1.00 0.00 H new ATOM 0 HA GLN B 4 3.044 10.873 -1.796 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.285 12.905 -2.056 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.928 13.013 -3.768 1.00 0.00 H new ATOM 0 HG2 GLN B 4 2.051 14.229 -3.338 1.00 0.00 H new ATOM 0 HG3 GLN B 4 1.410 12.944 -2.333 1.00 0.00 H new ATOM 0 HE21 GLN B 4 3.698 15.753 -2.237 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.482 16.057 -0.510 1.00 0.00 H new ATOM 385 N HIS B 5 0.723 10.932 -2.805 1.00 0.00 N ATOM 386 CA HIS B 5 -0.624 10.759 -3.432 1.00 0.00 C ATOM 387 C HIS B 5 -0.673 9.439 -4.224 1.00 0.00 C ATOM 388 O HIS B 5 -0.606 9.431 -5.438 1.00 0.00 O ATOM 389 CB HIS B 5 -0.895 11.936 -4.372 1.00 0.00 C ATOM 390 CG HIS B 5 -1.223 13.167 -3.565 1.00 0.00 C ATOM 391 ND1 HIS B 5 -0.271 14.130 -3.302 1.00 0.00 N ATOM 392 CD2 HIS B 5 -2.390 13.574 -2.977 1.00 0.00 C ATOM 393 CE1 HIS B 5 -0.877 15.080 -2.573 1.00 0.00 C ATOM 394 NE2 HIS B 5 -2.173 14.783 -2.349 1.00 0.00 N ATOM 0 H HIS B 5 0.721 10.956 -1.785 1.00 0.00 H new ATOM 0 HA HIS B 5 -1.385 10.729 -2.652 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -0.022 12.122 -4.998 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -1.722 11.697 -5.041 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -3.327 13.037 -3.001 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.387 15.972 -2.211 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -2.851 15.336 -1.825 1.00 0.00 H new ATOM 402 N LEU B 6 -0.775 8.326 -3.540 1.00 0.00 N ATOM 403 CA LEU B 6 -0.810 6.993 -4.248 1.00 0.00 C ATOM 404 C LEU B 6 -1.992 6.137 -3.754 1.00 0.00 C ATOM 405 O LEU B 6 -2.946 5.910 -4.471 1.00 0.00 O ATOM 406 CB LEU B 6 0.497 6.265 -3.941 1.00 0.00 C ATOM 407 CG LEU B 6 1.600 6.804 -4.845 1.00 0.00 C ATOM 408 CD1 LEU B 6 2.053 8.168 -4.327 1.00 0.00 C ATOM 409 CD2 LEU B 6 2.786 5.837 -4.839 1.00 0.00 C ATOM 0 H LEU B 6 -0.836 8.275 -2.523 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.931 7.154 -5.319 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.768 6.406 -2.895 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.375 5.193 -4.097 1.00 0.00 H new ATOM 0 HG LEU B 6 1.222 6.905 -5.862 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.842 8.558 -4.970 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.209 8.857 -4.330 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.432 8.064 -3.310 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.574 6.223 -5.486 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.168 5.736 -3.823 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.463 4.862 -5.204 1.00 0.00 H new ATOM 421 N CYS B 7 -1.863 5.634 -2.550 1.00 0.00 N ATOM 422 CA CYS B 7 -2.881 4.745 -1.866 1.00 0.00 C ATOM 423 C CYS B 7 -3.968 4.188 -2.783 1.00 0.00 C ATOM 424 O CYS B 7 -3.979 4.379 -3.962 1.00 0.00 O ATOM 425 CB CYS B 7 -3.500 5.480 -0.658 1.00 0.00 C ATOM 426 SG CYS B 7 -4.928 6.470 -1.149 1.00 0.00 S ATOM 0 H CYS B 7 -1.042 5.812 -1.972 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.328 3.869 -1.528 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.801 4.753 0.096 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.750 6.124 -0.199 1.00 0.00 H new ATOM 431 N GLY B 8 -4.861 3.418 -2.244 1.00 0.00 N ATOM 432 CA GLY B 8 -5.884 2.803 -3.119 1.00 0.00 C ATOM 433 C GLY B 8 -5.147 1.961 -4.164 1.00 0.00 C ATOM 434 O GLY B 8 -4.296 1.156 -3.835 1.00 0.00 O ATOM 0 H GLY B 8 -4.928 3.190 -1.252 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.564 2.182 -2.536 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -6.488 3.571 -3.602 1.00 0.00 H new ATOM 438 N SER B 9 -5.451 2.143 -5.414 1.00 0.00 N ATOM 439 CA SER B 9 -4.766 1.357 -6.473 1.00 0.00 C ATOM 440 C SER B 9 -3.254 1.526 -6.371 1.00 0.00 C ATOM 441 O SER B 9 -2.513 0.702 -6.859 1.00 0.00 O ATOM 442 CB SER B 9 -5.243 1.810 -7.854 1.00 0.00 C ATOM 443 OG SER B 9 -5.282 0.687 -8.725 1.00 0.00 O ATOM 0 H SER B 9 -6.149 2.806 -5.751 1.00 0.00 H new ATOM 0 HA SER B 9 -5.012 0.304 -6.334 1.00 0.00 H new ATOM 0 HB2 SER B 9 -6.232 2.263 -7.780 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.572 2.571 -8.252 1.00 0.00 H new ATOM 0 HG SER B 9 -5.589 0.971 -9.611 1.00 0.00 H new ATOM 449 N ASP B 10 -2.768 2.560 -5.745 1.00 0.00 N ATOM 450 CA ASP B 10 -1.294 2.676 -5.646 1.00 0.00 C ATOM 451 C ASP B 10 -0.829 1.954 -4.373 1.00 0.00 C ATOM 452 O ASP B 10 0.085 1.161 -4.421 1.00 0.00 O ATOM 453 CB ASP B 10 -0.879 4.127 -5.625 1.00 0.00 C ATOM 454 CG ASP B 10 -1.708 4.919 -6.639 1.00 0.00 C ATOM 455 OD1 ASP B 10 -2.923 4.844 -6.571 1.00 0.00 O ATOM 456 OD2 ASP B 10 -1.111 5.586 -7.469 1.00 0.00 O ATOM 0 H ASP B 10 -3.310 3.307 -5.311 1.00 0.00 H new ATOM 0 HA ASP B 10 -0.827 2.213 -6.515 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -1.018 4.540 -4.626 1.00 0.00 H new ATOM 0 HB3 ASP B 10 0.182 4.215 -5.861 1.00 0.00 H new ATOM 461 N LEU B 11 -1.476 2.140 -3.237 1.00 0.00 N ATOM 462 CA LEU B 11 -1.034 1.332 -2.054 1.00 0.00 C ATOM 463 C LEU B 11 -1.252 -0.132 -2.388 1.00 0.00 C ATOM 464 O LEU B 11 -0.820 -0.988 -1.673 1.00 0.00 O ATOM 465 CB LEU B 11 -1.798 1.644 -0.740 1.00 0.00 C ATOM 466 CG LEU B 11 -0.908 2.352 0.324 1.00 0.00 C ATOM 467 CD1 LEU B 11 0.573 2.088 0.076 1.00 0.00 C ATOM 468 CD2 LEU B 11 -1.142 3.857 0.346 1.00 0.00 C ATOM 0 H LEU B 11 -2.252 2.784 -3.084 1.00 0.00 H new ATOM 0 HA LEU B 11 0.011 1.584 -1.872 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.657 2.275 -0.966 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.186 0.715 -0.322 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.194 1.934 1.289 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.166 2.597 0.836 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.764 1.016 0.124 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.849 2.462 -0.910 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.502 4.314 1.101 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.905 4.276 -0.632 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.186 4.059 0.584 1.00 0.00 H new ATOM 480 N VAL B 12 -1.933 -0.432 -3.464 1.00 0.00 N ATOM 481 CA VAL B 12 -2.164 -1.856 -3.820 1.00 0.00 C ATOM 482 C VAL B 12 -1.118 -2.286 -4.863 1.00 0.00 C ATOM 483 O VAL B 12 -0.233 -3.066 -4.575 1.00 0.00 O ATOM 484 CB VAL B 12 -3.591 -1.987 -4.377 1.00 0.00 C ATOM 485 CG1 VAL B 12 -3.694 -3.207 -5.296 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.560 -2.158 -3.208 1.00 0.00 C ATOM 0 H VAL B 12 -2.337 0.249 -4.108 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.063 -2.502 -2.948 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.837 -1.093 -4.949 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.710 -3.287 -5.683 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.997 -3.096 -6.127 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.448 -4.108 -4.734 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.577 -2.252 -3.589 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.298 -3.055 -2.647 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.497 -1.289 -2.553 1.00 0.00 H new ATOM 496 N GLU B 13 -1.196 -1.772 -6.062 1.00 0.00 N ATOM 497 CA GLU B 13 -0.186 -2.145 -7.099 1.00 0.00 C ATOM 498 C GLU B 13 1.202 -1.960 -6.499 1.00 0.00 C ATOM 499 O GLU B 13 2.085 -2.795 -6.620 1.00 0.00 O ATOM 500 CB GLU B 13 -0.346 -1.230 -8.312 1.00 0.00 C ATOM 501 CG GLU B 13 -1.348 -1.848 -9.286 1.00 0.00 C ATOM 502 CD GLU B 13 -0.792 -1.770 -10.708 1.00 0.00 C ATOM 503 OE1 GLU B 13 -0.592 -0.665 -11.185 1.00 0.00 O ATOM 504 OE2 GLU B 13 -0.578 -2.816 -11.296 1.00 0.00 O ATOM 0 H GLU B 13 -1.912 -1.113 -6.368 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.325 -3.180 -7.412 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.690 -0.245 -7.996 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.616 -1.089 -8.804 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.541 -2.886 -9.016 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -2.301 -1.321 -9.227 1.00 0.00 H new ATOM 511 N ALA B 14 1.384 -0.871 -5.826 1.00 0.00 N ATOM 512 CA ALA B 14 2.685 -0.614 -5.171 1.00 0.00 C ATOM 513 C ALA B 14 2.835 -1.639 -4.058 1.00 0.00 C ATOM 514 O ALA B 14 3.905 -2.158 -3.805 1.00 0.00 O ATOM 515 CB ALA B 14 2.705 0.802 -4.588 1.00 0.00 C ATOM 0 H ALA B 14 0.683 -0.141 -5.700 1.00 0.00 H new ATOM 0 HA ALA B 14 3.504 -0.696 -5.885 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.666 0.984 -4.107 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.556 1.527 -5.388 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.907 0.904 -3.853 1.00 0.00 H new ATOM 521 N LEU B 15 1.751 -1.956 -3.405 1.00 0.00 N ATOM 522 CA LEU B 15 1.816 -2.969 -2.325 1.00 0.00 C ATOM 523 C LEU B 15 2.212 -4.313 -2.954 1.00 0.00 C ATOM 524 O LEU B 15 2.589 -5.246 -2.280 1.00 0.00 O ATOM 525 CB LEU B 15 0.456 -3.071 -1.631 1.00 0.00 C ATOM 526 CG LEU B 15 0.209 -4.444 -0.996 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.324 -4.816 -0.049 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.048 -4.371 -0.162 1.00 0.00 C ATOM 0 H LEU B 15 0.828 -1.557 -3.575 1.00 0.00 H new ATOM 0 HA LEU B 15 2.555 -2.686 -1.575 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.389 -2.303 -0.860 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.332 -2.865 -2.356 1.00 0.00 H new ATOM 0 HG LEU B 15 0.138 -5.177 -1.800 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.121 -5.795 0.386 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.268 -4.850 -0.593 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.390 -4.073 0.745 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.237 -5.342 0.297 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.924 -3.619 0.617 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.891 -4.100 -0.797 1.00 0.00 H new ATOM 540 N TYR B 16 2.169 -4.403 -4.251 1.00 0.00 N ATOM 541 CA TYR B 16 2.585 -5.666 -4.916 1.00 0.00 C ATOM 542 C TYR B 16 4.121 -5.675 -4.999 1.00 0.00 C ATOM 543 O TYR B 16 4.751 -6.705 -4.865 1.00 0.00 O ATOM 544 CB TYR B 16 1.947 -5.747 -6.321 1.00 0.00 C ATOM 545 CG TYR B 16 2.969 -6.156 -7.364 1.00 0.00 C ATOM 546 CD1 TYR B 16 3.386 -7.490 -7.451 1.00 0.00 C ATOM 547 CD2 TYR B 16 3.503 -5.197 -8.235 1.00 0.00 C ATOM 548 CE1 TYR B 16 4.336 -7.867 -8.411 1.00 0.00 C ATOM 549 CE2 TYR B 16 4.452 -5.572 -9.195 1.00 0.00 C ATOM 550 CZ TYR B 16 4.870 -6.907 -9.283 1.00 0.00 C ATOM 551 OH TYR B 16 5.806 -7.276 -10.231 1.00 0.00 O ATOM 0 H TYR B 16 1.865 -3.659 -4.879 1.00 0.00 H new ATOM 0 HA TYR B 16 2.249 -6.535 -4.350 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.127 -6.465 -6.310 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.520 -4.780 -6.586 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.976 -8.229 -6.778 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.183 -4.168 -8.166 1.00 0.00 H new ATOM 0 HE1 TYR B 16 4.656 -8.896 -8.479 1.00 0.00 H new ATOM 0 HE2 TYR B 16 4.861 -4.832 -9.867 1.00 0.00 H new ATOM 0 HH TYR B 16 6.071 -6.490 -10.753 1.00 0.00 H new ATOM 561 N LEU B 17 4.727 -4.533 -5.217 1.00 0.00 N ATOM 562 CA LEU B 17 6.225 -4.489 -5.302 1.00 0.00 C ATOM 563 C LEU B 17 6.837 -4.460 -3.889 1.00 0.00 C ATOM 564 O LEU B 17 8.040 -4.477 -3.718 1.00 0.00 O ATOM 565 CB LEU B 17 6.660 -3.241 -6.067 1.00 0.00 C ATOM 566 CG LEU B 17 7.917 -3.563 -6.877 1.00 0.00 C ATOM 567 CD1 LEU B 17 7.582 -4.596 -7.955 1.00 0.00 C ATOM 568 CD2 LEU B 17 8.441 -2.288 -7.539 1.00 0.00 C ATOM 0 H LEU B 17 4.257 -3.636 -5.339 1.00 0.00 H new ATOM 0 HA LEU B 17 6.574 -5.380 -5.824 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.861 -2.908 -6.729 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.859 -2.425 -5.373 1.00 0.00 H new ATOM 0 HG LEU B 17 8.681 -3.967 -6.212 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.479 -4.824 -8.531 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.212 -5.507 -7.484 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.817 -4.194 -8.619 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.337 -2.519 -8.116 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.677 -1.882 -8.202 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.683 -1.553 -6.772 1.00 0.00 H new ATOM 580 N VAL B 18 6.007 -4.422 -2.887 1.00 0.00 N ATOM 581 CA VAL B 18 6.487 -4.399 -1.465 1.00 0.00 C ATOM 582 C VAL B 18 6.309 -5.789 -0.882 1.00 0.00 C ATOM 583 O VAL B 18 7.068 -6.260 -0.059 1.00 0.00 O ATOM 584 CB VAL B 18 5.583 -3.449 -0.670 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.173 -3.809 -0.927 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.793 -3.565 0.833 1.00 0.00 C ATOM 0 H VAL B 18 4.992 -4.405 -2.989 1.00 0.00 H new ATOM 0 HA VAL B 18 7.529 -4.083 -1.419 1.00 0.00 H new ATOM 0 HB VAL B 18 5.828 -2.436 -0.988 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.519 -3.141 -0.367 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.962 -3.715 -1.992 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.997 -4.837 -0.611 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.129 -2.871 1.348 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.573 -4.583 1.154 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.828 -3.324 1.075 1.00 0.00 H new ATOM 596 N CYS B 19 5.251 -6.404 -1.285 1.00 0.00 N ATOM 597 CA CYS B 19 4.886 -7.748 -0.759 1.00 0.00 C ATOM 598 C CYS B 19 5.425 -8.886 -1.623 1.00 0.00 C ATOM 599 O CYS B 19 6.280 -9.638 -1.198 1.00 0.00 O ATOM 600 CB CYS B 19 3.375 -7.844 -0.711 1.00 0.00 C ATOM 601 SG CYS B 19 2.817 -7.396 0.942 1.00 0.00 S ATOM 0 H CYS B 19 4.600 -6.029 -1.975 1.00 0.00 H new ATOM 0 HA CYS B 19 5.331 -7.853 0.230 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.931 -7.180 -1.452 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.053 -8.856 -0.957 1.00 0.00 H new ATOM 606 N GLY B 20 4.902 -9.073 -2.803 1.00 0.00 N ATOM 607 CA GLY B 20 5.374 -10.224 -3.614 1.00 0.00 C ATOM 608 C GLY B 20 5.262 -11.462 -2.722 1.00 0.00 C ATOM 609 O GLY B 20 5.971 -12.436 -2.883 1.00 0.00 O ATOM 0 H GLY B 20 4.183 -8.491 -3.232 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.769 -10.338 -4.513 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.403 -10.073 -3.939 1.00 0.00 H new ATOM 613 N GLU B 21 4.376 -11.401 -1.756 1.00 0.00 N ATOM 614 CA GLU B 21 4.195 -12.533 -0.807 1.00 0.00 C ATOM 615 C GLU B 21 3.238 -13.571 -1.397 1.00 0.00 C ATOM 616 O GLU B 21 2.258 -13.940 -0.782 1.00 0.00 O ATOM 617 CB GLU B 21 3.614 -11.994 0.508 1.00 0.00 C ATOM 618 CG GLU B 21 4.755 -11.613 1.453 1.00 0.00 C ATOM 619 CD GLU B 21 5.316 -12.876 2.110 1.00 0.00 C ATOM 620 OE1 GLU B 21 5.123 -13.945 1.556 1.00 0.00 O ATOM 621 OE2 GLU B 21 5.930 -12.751 3.157 1.00 0.00 O ATOM 0 H GLU B 21 3.765 -10.602 -1.587 1.00 0.00 H new ATOM 0 HA GLU B 21 5.160 -13.007 -0.625 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.986 -11.125 0.311 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.979 -12.748 0.973 1.00 0.00 H new ATOM 0 HG2 GLU B 21 5.541 -11.097 0.902 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.395 -10.923 2.216 1.00 0.00 H new ATOM 628 N ARG B 22 3.520 -14.053 -2.576 1.00 0.00 N ATOM 629 CA ARG B 22 2.632 -15.079 -3.196 1.00 0.00 C ATOM 630 C ARG B 22 1.163 -14.711 -2.960 1.00 0.00 C ATOM 631 O ARG B 22 0.323 -15.569 -2.781 1.00 0.00 O ATOM 632 CB ARG B 22 2.927 -16.443 -2.567 1.00 0.00 C ATOM 633 CG ARG B 22 4.278 -16.955 -3.069 1.00 0.00 C ATOM 634 CD ARG B 22 4.157 -17.364 -4.538 1.00 0.00 C ATOM 635 NE ARG B 22 5.285 -18.270 -4.895 1.00 0.00 N ATOM 636 CZ ARG B 22 5.621 -19.239 -4.088 1.00 0.00 C ATOM 637 NH1 ARG B 22 4.816 -20.251 -3.915 1.00 0.00 N ATOM 638 NH2 ARG B 22 6.762 -19.197 -3.456 1.00 0.00 N ATOM 0 H ARG B 22 4.327 -13.781 -3.138 1.00 0.00 H new ATOM 0 HA ARG B 22 2.819 -15.119 -4.269 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.939 -16.359 -1.480 1.00 0.00 H new ATOM 0 HB3 ARG B 22 2.139 -17.152 -2.824 1.00 0.00 H new ATOM 0 HG2 ARG B 22 5.036 -16.180 -2.958 1.00 0.00 H new ATOM 0 HG3 ARG B 22 4.602 -17.806 -2.469 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.205 -17.866 -4.710 1.00 0.00 H new ATOM 0 HD3 ARG B 22 4.171 -16.480 -5.175 1.00 0.00 H new ATOM 0 HE ARG B 22 5.794 -18.133 -5.769 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.925 -20.284 -4.410 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.078 -21.009 -3.284 1.00 0.00 H new ATOM 0 HH21 ARG B 22 7.392 -18.406 -3.593 1.00 0.00 H new ATOM 0 HH22 ARG B 22 7.024 -19.955 -2.825 1.00 0.00 H new ATOM 652 N GLY B 23 0.843 -13.445 -2.960 1.00 0.00 N ATOM 653 CA GLY B 23 -0.576 -13.041 -2.740 1.00 0.00 C ATOM 654 C GLY B 23 -0.646 -11.923 -1.697 1.00 0.00 C ATOM 655 O GLY B 23 0.123 -11.885 -0.755 1.00 0.00 O ATOM 0 H GLY B 23 1.499 -12.677 -3.102 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.016 -12.703 -3.678 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.159 -13.899 -2.405 1.00 0.00 H new ATOM 659 N PHE B 24 -1.570 -11.014 -1.857 1.00 0.00 N ATOM 660 CA PHE B 24 -1.701 -9.898 -0.879 1.00 0.00 C ATOM 661 C PHE B 24 -3.183 -9.603 -0.639 1.00 0.00 C ATOM 662 O PHE B 24 -4.050 -10.282 -1.151 1.00 0.00 O ATOM 663 CB PHE B 24 -1.014 -8.648 -1.435 1.00 0.00 C ATOM 664 CG PHE B 24 -1.377 -8.472 -2.892 1.00 0.00 C ATOM 665 CD1 PHE B 24 -0.605 -9.085 -3.890 1.00 0.00 C ATOM 666 CD2 PHE B 24 -2.485 -7.691 -3.245 1.00 0.00 C ATOM 667 CE1 PHE B 24 -0.944 -8.917 -5.241 1.00 0.00 C ATOM 668 CE2 PHE B 24 -2.823 -7.523 -4.594 1.00 0.00 C ATOM 669 CZ PHE B 24 -2.053 -8.136 -5.592 1.00 0.00 C ATOM 0 H PHE B 24 -2.241 -10.997 -2.625 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.230 -10.182 0.062 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.319 -7.770 -0.866 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.067 -8.737 -1.328 1.00 0.00 H new ATOM 0 HD1 PHE B 24 0.250 -9.686 -3.618 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.079 -7.218 -2.477 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.351 -9.389 -6.010 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.677 -6.921 -4.865 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.315 -8.006 -6.632 1.00 0.00 H new ATOM 679 N PHE B 25 -3.483 -8.595 0.135 1.00 0.00 N ATOM 680 CA PHE B 25 -4.912 -8.260 0.402 1.00 0.00 C ATOM 681 C PHE B 25 -5.011 -6.819 0.913 1.00 0.00 C ATOM 682 O PHE B 25 -4.782 -6.546 2.074 1.00 0.00 O ATOM 683 CB PHE B 25 -5.476 -9.221 1.453 1.00 0.00 C ATOM 684 CG PHE B 25 -6.889 -9.617 1.082 1.00 0.00 C ATOM 685 CD1 PHE B 25 -7.917 -8.663 1.103 1.00 0.00 C ATOM 686 CD2 PHE B 25 -7.173 -10.942 0.722 1.00 0.00 C ATOM 687 CE1 PHE B 25 -9.227 -9.036 0.767 1.00 0.00 C ATOM 688 CE2 PHE B 25 -8.481 -11.313 0.385 1.00 0.00 C ATOM 689 CZ PHE B 25 -9.508 -10.362 0.408 1.00 0.00 C ATOM 0 H PHE B 25 -2.802 -7.990 0.593 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.487 -8.357 -0.519 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -4.847 -10.108 1.522 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.468 -8.747 2.434 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.700 -7.641 1.378 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.382 -11.677 0.705 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.019 -8.302 0.785 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.697 -12.334 0.107 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.516 -10.650 0.149 1.00 0.00 H new ATOM 699 N TYR B 26 -5.349 -5.895 0.052 1.00 0.00 N ATOM 700 CA TYR B 26 -5.460 -4.470 0.484 1.00 0.00 C ATOM 701 C TYR B 26 -6.910 -4.159 0.864 1.00 0.00 C ATOM 702 O TYR B 26 -7.839 -4.732 0.331 1.00 0.00 O ATOM 703 CB TYR B 26 -5.028 -3.559 -0.666 1.00 0.00 C ATOM 704 CG TYR B 26 -4.921 -2.129 -0.187 1.00 0.00 C ATOM 705 CD1 TYR B 26 -4.017 -1.792 0.829 1.00 0.00 C ATOM 706 CD2 TYR B 26 -5.714 -1.135 -0.778 1.00 0.00 C ATOM 707 CE1 TYR B 26 -3.910 -0.463 1.258 1.00 0.00 C ATOM 708 CE2 TYR B 26 -5.605 0.193 -0.351 1.00 0.00 C ATOM 709 CZ TYR B 26 -4.702 0.529 0.666 1.00 0.00 C ATOM 710 OH TYR B 26 -4.593 1.839 1.082 1.00 0.00 O ATOM 0 H TYR B 26 -5.553 -6.066 -0.933 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.817 -4.301 1.348 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.068 -3.891 -1.061 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.748 -3.624 -1.482 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.403 -2.557 1.281 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.409 -1.394 -1.563 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.217 -0.203 2.045 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.217 0.959 -0.805 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.212 2.398 0.568 1.00 0.00 H new ATOM 720 N THR B 27 -7.108 -3.252 1.781 1.00 0.00 N ATOM 721 CA THR B 27 -8.494 -2.898 2.195 1.00 0.00 C ATOM 722 C THR B 27 -8.842 -1.511 1.658 1.00 0.00 C ATOM 723 O THR B 27 -7.992 -0.652 1.538 1.00 0.00 O ATOM 724 CB THR B 27 -8.584 -2.889 3.722 1.00 0.00 C ATOM 725 OG1 THR B 27 -8.055 -1.667 4.217 1.00 0.00 O ATOM 726 CG2 THR B 27 -7.784 -4.062 4.290 1.00 0.00 C ATOM 0 H THR B 27 -6.368 -2.740 2.262 1.00 0.00 H new ATOM 0 HA THR B 27 -9.193 -3.632 1.795 1.00 0.00 H new ATOM 0 HB THR B 27 -9.626 -2.984 4.026 1.00 0.00 H new ATOM 0 HG1 THR B 27 -8.113 -1.658 5.195 1.00 0.00 H new ATOM 0 HG21 THR B 27 -7.849 -4.054 5.378 1.00 0.00 H new ATOM 0 HG22 THR B 27 -8.191 -4.999 3.909 1.00 0.00 H new ATOM 0 HG23 THR B 27 -6.741 -3.971 3.988 1.00 0.00 H new ATOM 734 N LYS B 28 -10.082 -1.284 1.330 1.00 0.00 N ATOM 735 CA LYS B 28 -10.474 0.051 0.801 1.00 0.00 C ATOM 736 C LYS B 28 -11.694 0.570 1.575 1.00 0.00 C ATOM 737 O LYS B 28 -12.632 -0.165 1.806 1.00 0.00 O ATOM 738 CB LYS B 28 -10.827 -0.074 -0.684 1.00 0.00 C ATOM 739 CG LYS B 28 -9.799 -0.967 -1.383 1.00 0.00 C ATOM 740 CD LYS B 28 -10.104 -1.018 -2.880 1.00 0.00 C ATOM 741 CE LYS B 28 -9.165 -2.020 -3.556 1.00 0.00 C ATOM 742 NZ LYS B 28 -9.899 -3.291 -3.811 1.00 0.00 N ATOM 0 H LYS B 28 -10.840 -1.963 1.405 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.645 0.748 0.921 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -11.826 -0.495 -0.796 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -10.843 0.912 -1.149 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -8.793 -0.580 -1.219 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -9.827 -1.971 -0.961 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -11.142 -1.310 -3.041 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -9.978 -0.030 -3.322 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -8.791 -1.609 -4.494 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -8.299 -2.208 -2.922 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -9.263 -3.973 -4.270 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -10.236 -3.684 -2.909 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -10.712 -3.104 -4.432 1.00 0.00 H new