USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 354 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 1 GLY N :NH3+ 168:sc= 0.846 (180deg=-0.00569) USER MOD Set 1.2: A 12 SER OG : rot 180:sc= 0.464 USER MOD Set 1.3: A 15 GLN : amide:sc= 0.266 K(o=1.5,f=-3.5) USER MOD Set 1.4: A 19 TYR OH : rot 180:sc= -0.117 USER MOD Set 2.1: A 9 SER OG : rot 180:sc= -0.332 USER MOD Set 2.2: B 5 HIS :FLIP no HE2:sc= -0.336 F(o=-2.1,f=-0.67) USER MOD Single : A 5 GLN : amide:sc= -0.0947 K(o=-0.095,f=-0.84) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0055 X(o=-0.0055,f=-0.31) USER MOD Single : A 21 ASN : amide:sc= 0.522 K(o=0.52,f=-2.8!) USER MOD Single : B 1 PHE N :NH3+ -176:sc= 0.496 (180deg=0.488) USER MOD Single : B 3 ASN :FLIP amide:sc= -0.177 F(o=-2.8!,f=-0.18) USER MOD Single : B 4 GLN :FLIP amide:sc=-0.00216 F(o=-0.7,f=-0.0022) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0237 X(o=-0.024,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 30:sc= 0 USER MOD Single : B 27 THR OG1 : rot -77:sc= 0.293 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.492 19.889 -11.380 1.00 0.00 N ATOM 2 CA GLY A 1 -22.082 20.506 -10.171 1.00 0.00 C ATOM 3 C GLY A 1 -23.582 20.803 -10.276 1.00 0.00 C ATOM 4 O GLY A 1 -24.379 19.869 -10.366 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.455 19.908 -11.308 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.816 18.904 -11.460 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.790 20.421 -12.222 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.914 19.843 -9.322 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.554 21.436 -9.959 1.00 0.00 H new ATOM 10 N ILE A 2 -23.999 22.083 -10.161 1.00 0.00 N ATOM 11 CA ILE A 2 -24.883 22.450 -9.083 1.00 0.00 C ATOM 12 C ILE A 2 -26.110 23.247 -9.304 1.00 0.00 C ATOM 13 O ILE A 2 -27.080 23.094 -8.558 1.00 0.00 O ATOM 14 CB ILE A 2 -23.949 23.100 -8.025 1.00 0.00 C ATOM 15 CG1 ILE A 2 -24.060 22.383 -6.693 1.00 0.00 C ATOM 16 CG2 ILE A 2 -23.772 24.586 -8.116 1.00 0.00 C ATOM 17 CD1 ILE A 2 -23.588 20.947 -7.035 1.00 0.00 C ATOM 0 H ILE A 2 -23.737 22.842 -10.789 1.00 0.00 H new ATOM 0 HA ILE A 2 -25.389 21.527 -8.799 1.00 0.00 H new ATOM 0 HB ILE A 2 -22.906 22.912 -8.281 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -23.431 22.845 -5.932 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -25.081 22.393 -6.312 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -23.100 24.921 -7.326 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -23.348 24.843 -9.087 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -24.739 25.075 -8.001 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -23.626 20.328 -6.138 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -24.241 20.521 -7.797 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -22.565 20.980 -7.411 1.00 0.00 H new ATOM 29 N VAL A 3 -26.061 24.080 -10.324 1.00 0.00 N ATOM 30 CA VAL A 3 -27.166 24.988 -10.568 1.00 0.00 C ATOM 31 C VAL A 3 -28.250 24.325 -11.421 1.00 0.00 C ATOM 32 O VAL A 3 -29.468 24.353 -11.204 1.00 0.00 O ATOM 33 CB VAL A 3 -26.657 26.350 -11.009 1.00 0.00 C ATOM 34 CG1 VAL A 3 -27.747 27.345 -11.431 1.00 0.00 C ATOM 35 CG2 VAL A 3 -25.876 27.105 -9.925 1.00 0.00 C ATOM 0 H VAL A 3 -25.287 24.148 -10.985 1.00 0.00 H new ATOM 0 HA VAL A 3 -27.696 25.210 -9.641 1.00 0.00 H new ATOM 0 HB VAL A 3 -26.030 26.065 -11.853 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -27.285 28.286 -11.728 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -28.308 26.935 -12.271 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -28.423 27.521 -10.594 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -25.547 28.067 -10.317 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -26.519 27.267 -9.060 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -25.007 26.518 -9.627 1.00 0.00 H new ATOM 45 N GLU A 4 -27.637 23.744 -12.423 1.00 0.00 N ATOM 46 CA GLU A 4 -28.049 23.767 -13.797 1.00 0.00 C ATOM 47 C GLU A 4 -27.784 22.569 -14.686 1.00 0.00 C ATOM 48 O GLU A 4 -28.590 22.025 -15.431 1.00 0.00 O ATOM 49 CB GLU A 4 -27.281 24.984 -14.349 1.00 0.00 C ATOM 50 CG GLU A 4 -25.748 25.089 -14.180 1.00 0.00 C ATOM 51 CD GLU A 4 -25.163 26.468 -14.464 1.00 0.00 C ATOM 52 OE1 GLU A 4 -25.744 27.419 -14.989 1.00 0.00 O ATOM 53 OE2 GLU A 4 -23.865 26.586 -14.043 1.00 0.00 O ATOM 0 H GLU A 4 -26.780 23.208 -12.286 1.00 0.00 H new ATOM 0 HA GLU A 4 -29.139 23.786 -13.812 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -27.491 25.039 -15.417 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -27.716 25.873 -13.892 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -25.489 24.804 -13.160 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -25.274 24.366 -14.843 1.00 0.00 H new ATOM 61 N GLN A 5 -26.579 22.194 -14.404 1.00 0.00 N ATOM 62 CA GLN A 5 -25.954 20.918 -14.331 1.00 0.00 C ATOM 63 C GLN A 5 -26.957 19.782 -13.968 1.00 0.00 C ATOM 64 O GLN A 5 -26.873 18.646 -14.457 1.00 0.00 O ATOM 65 CB GLN A 5 -24.967 21.090 -13.191 1.00 0.00 C ATOM 66 CG GLN A 5 -23.912 22.235 -13.234 1.00 0.00 C ATOM 67 CD GLN A 5 -23.229 22.511 -14.574 1.00 0.00 C ATOM 68 OE1 GLN A 5 -23.156 21.687 -15.474 1.00 0.00 O ATOM 69 NE2 GLN A 5 -22.661 23.678 -14.761 1.00 0.00 N ATOM 0 H GLN A 5 -25.892 22.914 -14.180 1.00 0.00 H new ATOM 0 HA GLN A 5 -25.512 20.630 -15.285 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -25.548 21.220 -12.278 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -24.422 20.152 -13.091 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -24.399 23.154 -12.908 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -23.138 22.007 -12.501 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -22.703 24.389 -14.030 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -22.177 23.875 -15.637 1.00 0.00 H new ATOM 78 N CYS A 6 -27.879 20.138 -13.076 1.00 0.00 N ATOM 79 CA CYS A 6 -29.017 19.406 -12.543 1.00 0.00 C ATOM 80 C CYS A 6 -30.374 19.711 -13.160 1.00 0.00 C ATOM 81 O CYS A 6 -31.206 18.834 -13.343 1.00 0.00 O ATOM 82 CB CYS A 6 -29.087 19.783 -11.080 1.00 0.00 C ATOM 83 SG CYS A 6 -27.708 19.176 -10.088 1.00 0.00 S ATOM 0 H CYS A 6 -27.835 21.068 -12.659 1.00 0.00 H new ATOM 0 HA CYS A 6 -28.845 18.352 -12.759 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -29.127 20.869 -10.999 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -30.017 19.398 -10.662 1.00 0.00 H new ATOM 88 N CYS A 7 -30.579 20.991 -13.411 1.00 0.00 N ATOM 89 CA CYS A 7 -31.836 21.554 -13.855 1.00 0.00 C ATOM 90 C CYS A 7 -32.191 21.088 -15.299 1.00 0.00 C ATOM 91 O CYS A 7 -33.304 20.650 -15.553 1.00 0.00 O ATOM 92 CB CYS A 7 -31.618 23.056 -13.676 1.00 0.00 C ATOM 93 SG CYS A 7 -33.039 24.188 -13.421 1.00 0.00 S ATOM 0 H CYS A 7 -29.845 21.692 -13.306 1.00 0.00 H new ATOM 0 HA CYS A 7 -32.711 21.225 -13.294 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -30.950 23.183 -12.824 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -31.082 23.409 -14.557 1.00 0.00 H new ATOM 98 N ALA A 8 -31.201 21.062 -16.203 1.00 0.00 N ATOM 99 CA ALA A 8 -31.070 20.052 -17.258 1.00 0.00 C ATOM 100 C ALA A 8 -30.417 18.821 -16.636 1.00 0.00 C ATOM 101 O ALA A 8 -29.535 18.931 -15.790 1.00 0.00 O ATOM 102 CB ALA A 8 -30.240 20.683 -18.375 1.00 0.00 C ATOM 0 H ALA A 8 -30.455 21.757 -16.220 1.00 0.00 H new ATOM 0 HA ALA A 8 -32.021 19.734 -17.685 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -30.116 19.965 -19.186 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -30.750 21.570 -18.751 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -29.261 20.965 -17.986 1.00 0.00 H new ATOM 108 N SER A 9 -30.917 17.642 -17.005 1.00 0.00 N ATOM 109 CA SER A 9 -30.827 16.397 -16.253 1.00 0.00 C ATOM 110 C SER A 9 -29.444 15.787 -16.111 1.00 0.00 C ATOM 111 O SER A 9 -28.367 16.301 -16.366 1.00 0.00 O ATOM 112 CB SER A 9 -31.767 15.470 -17.012 1.00 0.00 C ATOM 113 OG SER A 9 -32.233 14.324 -16.343 1.00 0.00 O ATOM 0 H SER A 9 -31.422 17.527 -17.884 1.00 0.00 H new ATOM 0 HA SER A 9 -31.090 16.574 -15.210 1.00 0.00 H new ATOM 0 HB2 SER A 9 -32.634 16.053 -17.324 1.00 0.00 H new ATOM 0 HB3 SER A 9 -31.258 15.145 -17.920 1.00 0.00 H new ATOM 0 HG SER A 9 -32.826 13.817 -16.936 1.00 0.00 H new ATOM 119 N VAL A 10 -29.568 14.549 -15.702 1.00 0.00 N ATOM 120 CA VAL A 10 -29.488 14.067 -14.350 1.00 0.00 C ATOM 121 C VAL A 10 -28.131 14.148 -13.633 1.00 0.00 C ATOM 122 O VAL A 10 -27.058 13.993 -14.230 1.00 0.00 O ATOM 123 CB VAL A 10 -30.099 12.669 -14.473 1.00 0.00 C ATOM 124 CG1 VAL A 10 -29.270 11.753 -15.315 1.00 0.00 C ATOM 125 CG2 VAL A 10 -30.806 12.251 -13.203 1.00 0.00 C ATOM 0 H VAL A 10 -29.742 13.792 -16.363 1.00 0.00 H new ATOM 0 HA VAL A 10 -30.021 14.721 -13.660 1.00 0.00 H new ATOM 0 HB VAL A 10 -30.977 12.625 -15.117 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -29.749 10.775 -15.369 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -29.176 12.167 -16.319 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -28.280 11.648 -14.872 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -31.226 11.253 -13.332 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -30.095 12.242 -12.377 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -31.608 12.956 -12.984 1.00 0.00 H new ATOM 135 N CYS A 11 -28.209 14.425 -12.316 1.00 0.00 N ATOM 136 CA CYS A 11 -27.066 14.841 -11.474 1.00 0.00 C ATOM 137 C CYS A 11 -27.075 14.161 -10.091 1.00 0.00 C ATOM 138 O CYS A 11 -28.097 14.102 -9.436 1.00 0.00 O ATOM 139 CB CYS A 11 -27.039 16.391 -11.396 1.00 0.00 C ATOM 140 SG CYS A 11 -28.026 17.169 -10.057 1.00 0.00 S ATOM 0 H CYS A 11 -29.085 14.365 -11.796 1.00 0.00 H new ATOM 0 HA CYS A 11 -26.138 14.504 -11.936 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -26.002 16.708 -11.282 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -27.390 16.785 -12.350 1.00 0.00 H new ATOM 145 N SER A 12 -25.922 13.691 -9.628 1.00 0.00 N ATOM 146 CA SER A 12 -25.511 12.986 -8.502 1.00 0.00 C ATOM 147 C SER A 12 -25.423 13.724 -7.175 1.00 0.00 C ATOM 148 O SER A 12 -25.987 14.762 -6.873 1.00 0.00 O ATOM 149 CB SER A 12 -24.144 12.485 -8.997 1.00 0.00 C ATOM 150 OG SER A 12 -23.785 12.544 -10.365 1.00 0.00 O ATOM 0 H SER A 12 -25.097 13.861 -10.203 1.00 0.00 H new ATOM 0 HA SER A 12 -26.245 12.235 -8.210 1.00 0.00 H new ATOM 0 HB2 SER A 12 -23.385 13.040 -8.446 1.00 0.00 H new ATOM 0 HB3 SER A 12 -24.060 11.442 -8.692 1.00 0.00 H new ATOM 0 HG SER A 12 -22.882 12.183 -10.482 1.00 0.00 H new ATOM 156 N LEU A 13 -24.661 13.002 -6.387 1.00 0.00 N ATOM 157 CA LEU A 13 -24.108 13.122 -5.033 1.00 0.00 C ATOM 158 C LEU A 13 -22.818 13.820 -5.086 1.00 0.00 C ATOM 159 O LEU A 13 -22.443 14.321 -4.061 1.00 0.00 O ATOM 160 CB LEU A 13 -23.807 11.661 -4.718 1.00 0.00 C ATOM 161 CG LEU A 13 -24.921 10.659 -5.057 1.00 0.00 C ATOM 162 CD1 LEU A 13 -24.433 9.303 -4.685 1.00 0.00 C ATOM 163 CD2 LEU A 13 -26.290 11.085 -4.624 1.00 0.00 C ATOM 0 H LEU A 13 -24.339 12.111 -6.766 1.00 0.00 H new ATOM 0 HA LEU A 13 -24.759 13.647 -4.334 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -22.907 11.371 -5.259 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -23.581 11.578 -3.655 1.00 0.00 H new ATOM 0 HG LEU A 13 -25.117 10.623 -6.129 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -25.202 8.564 -4.913 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -23.530 9.073 -5.251 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -24.210 9.277 -3.618 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -27.014 10.320 -4.903 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -26.304 11.221 -3.543 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -26.550 12.025 -5.111 1.00 0.00 H new ATOM 175 N TYR A 14 -22.211 13.861 -6.253 1.00 0.00 N ATOM 176 CA TYR A 14 -20.920 14.549 -6.643 1.00 0.00 C ATOM 177 C TYR A 14 -20.814 15.571 -7.700 1.00 0.00 C ATOM 178 O TYR A 14 -19.803 16.083 -8.174 1.00 0.00 O ATOM 179 CB TYR A 14 -20.345 13.344 -7.231 1.00 0.00 C ATOM 180 CG TYR A 14 -18.924 13.115 -7.640 1.00 0.00 C ATOM 181 CD1 TYR A 14 -18.228 13.130 -6.434 1.00 0.00 C ATOM 182 CD2 TYR A 14 -18.949 11.951 -8.425 1.00 0.00 C ATOM 183 CE1 TYR A 14 -17.993 11.853 -5.846 1.00 0.00 C ATOM 184 CE2 TYR A 14 -19.384 10.887 -7.603 1.00 0.00 C ATOM 185 CZ TYR A 14 -18.672 10.720 -6.393 1.00 0.00 C ATOM 186 OH TYR A 14 -18.850 9.599 -5.635 1.00 0.00 O ATOM 0 H TYR A 14 -22.618 13.379 -7.054 1.00 0.00 H new ATOM 0 HA TYR A 14 -20.541 15.124 -5.798 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -20.572 12.545 -6.525 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -20.935 13.154 -8.128 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -17.889 14.047 -5.975 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -18.683 11.881 -9.470 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -17.319 11.744 -5.009 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -20.206 10.244 -7.881 1.00 0.00 H new ATOM 0 HH TYR A 14 -19.331 8.924 -6.158 1.00 0.00 H new ATOM 196 N GLN A 15 -22.009 15.932 -7.804 1.00 0.00 N ATOM 197 CA GLN A 15 -22.444 17.294 -7.609 1.00 0.00 C ATOM 198 C GLN A 15 -22.207 17.665 -6.158 1.00 0.00 C ATOM 199 O GLN A 15 -21.366 18.454 -5.778 1.00 0.00 O ATOM 200 CB GLN A 15 -23.904 17.204 -8.008 1.00 0.00 C ATOM 201 CG GLN A 15 -24.241 16.304 -9.182 1.00 0.00 C ATOM 202 CD GLN A 15 -23.410 16.457 -10.456 1.00 0.00 C ATOM 203 OE1 GLN A 15 -22.853 17.488 -10.779 1.00 0.00 O ATOM 204 NE2 GLN A 15 -23.274 15.427 -11.259 1.00 0.00 N ATOM 0 H GLN A 15 -22.767 15.290 -8.035 1.00 0.00 H new ATOM 0 HA GLN A 15 -21.929 18.067 -8.179 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -24.471 16.860 -7.143 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -24.255 18.210 -8.240 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -24.155 15.270 -8.848 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -25.287 16.469 -9.442 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -23.723 14.540 -11.031 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -22.720 15.514 -12.111 1.00 0.00 H new ATOM 213 N LEU A 16 -22.866 16.887 -5.359 1.00 0.00 N ATOM 214 CA LEU A 16 -23.303 17.090 -3.976 1.00 0.00 C ATOM 215 C LEU A 16 -22.408 16.744 -2.796 1.00 0.00 C ATOM 216 O LEU A 16 -22.737 16.743 -1.615 1.00 0.00 O ATOM 217 CB LEU A 16 -24.664 16.456 -4.132 1.00 0.00 C ATOM 218 CG LEU A 16 -25.749 17.242 -4.853 1.00 0.00 C ATOM 219 CD1 LEU A 16 -27.047 16.787 -4.312 1.00 0.00 C ATOM 220 CD2 LEU A 16 -25.461 18.680 -5.085 1.00 0.00 C ATOM 0 H LEU A 16 -23.158 15.967 -5.687 1.00 0.00 H new ATOM 0 HA LEU A 16 -23.284 18.120 -3.620 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -24.532 15.511 -4.660 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -25.035 16.215 -3.136 1.00 0.00 H new ATOM 0 HG LEU A 16 -25.794 17.017 -5.919 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -27.856 17.328 -4.804 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -27.162 15.718 -4.493 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -27.082 16.979 -3.240 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -26.301 19.140 -5.605 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -25.309 19.180 -4.128 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -24.561 18.777 -5.692 1.00 0.00 H new ATOM 232 N GLU A 17 -21.189 16.532 -3.226 1.00 0.00 N ATOM 233 CA GLU A 17 -19.862 16.625 -2.606 1.00 0.00 C ATOM 234 C GLU A 17 -19.201 17.927 -3.032 1.00 0.00 C ATOM 235 O GLU A 17 -18.821 18.811 -2.266 1.00 0.00 O ATOM 236 CB GLU A 17 -18.977 15.534 -3.203 1.00 0.00 C ATOM 237 CG GLU A 17 -19.558 14.171 -3.238 1.00 0.00 C ATOM 238 CD GLU A 17 -20.173 13.636 -1.936 1.00 0.00 C ATOM 239 OE1 GLU A 17 -19.849 13.997 -0.803 1.00 0.00 O ATOM 240 OE2 GLU A 17 -21.063 12.624 -2.112 1.00 0.00 O ATOM 0 H GLU A 17 -21.074 16.236 -4.195 1.00 0.00 H new ATOM 0 HA GLU A 17 -19.971 16.548 -1.524 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -18.716 15.822 -4.221 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -18.048 15.497 -2.635 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -20.329 14.152 -4.008 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -18.777 13.479 -3.552 1.00 0.00 H new ATOM 248 N ASN A 18 -19.097 17.965 -4.372 1.00 0.00 N ATOM 249 CA ASN A 18 -17.984 18.592 -5.090 1.00 0.00 C ATOM 250 C ASN A 18 -17.811 20.052 -4.736 1.00 0.00 C ATOM 251 O ASN A 18 -16.816 20.590 -4.237 1.00 0.00 O ATOM 252 CB ASN A 18 -18.321 18.453 -6.564 1.00 0.00 C ATOM 253 CG ASN A 18 -17.222 18.067 -7.524 1.00 0.00 C ATOM 254 OD1 ASN A 18 -16.772 18.725 -8.450 1.00 0.00 O ATOM 255 ND2 ASN A 18 -16.849 16.893 -7.184 1.00 0.00 N ATOM 0 H ASN A 18 -19.796 17.554 -4.991 1.00 0.00 H new ATOM 0 HA ASN A 18 -17.044 18.109 -4.823 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -19.114 17.711 -6.653 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -18.735 19.404 -6.900 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -16.110 16.422 -7.705 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -17.291 16.427 -6.391 1.00 0.00 H new ATOM 262 N TYR A 19 -18.948 20.616 -5.058 1.00 0.00 N ATOM 263 CA TYR A 19 -19.431 21.956 -4.926 1.00 0.00 C ATOM 264 C TYR A 19 -19.455 22.440 -3.480 1.00 0.00 C ATOM 265 O TYR A 19 -18.841 23.396 -2.993 1.00 0.00 O ATOM 266 CB TYR A 19 -20.825 21.752 -5.460 1.00 0.00 C ATOM 267 CG TYR A 19 -20.938 22.065 -6.857 1.00 0.00 C ATOM 268 CD1 TYR A 19 -20.722 23.364 -7.267 1.00 0.00 C ATOM 269 CD2 TYR A 19 -20.663 20.990 -7.706 1.00 0.00 C ATOM 270 CE1 TYR A 19 -20.411 23.467 -8.605 1.00 0.00 C ATOM 271 CE2 TYR A 19 -19.460 21.252 -8.310 1.00 0.00 C ATOM 272 CZ TYR A 19 -19.575 22.439 -9.112 1.00 0.00 C ATOM 273 OH TYR A 19 -19.385 22.295 -10.462 1.00 0.00 O ATOM 0 H TYR A 19 -19.670 20.039 -5.491 1.00 0.00 H new ATOM 0 HA TYR A 19 -18.827 22.712 -5.428 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -21.122 20.716 -5.299 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -21.520 22.374 -4.896 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -20.790 24.215 -6.605 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -21.281 20.117 -7.858 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -20.777 24.273 -9.224 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -18.565 20.658 -8.200 1.00 0.00 H new ATOM 0 HH TYR A 19 -18.782 21.541 -10.629 1.00 0.00 H new ATOM 283 N CYS A 20 -20.321 21.664 -2.886 1.00 0.00 N ATOM 284 CA CYS A 20 -21.207 21.896 -1.735 1.00 0.00 C ATOM 285 C CYS A 20 -20.441 22.022 -0.383 1.00 0.00 C ATOM 286 O CYS A 20 -20.790 22.862 0.455 1.00 0.00 O ATOM 287 CB CYS A 20 -22.054 20.629 -1.884 1.00 0.00 C ATOM 288 SG CYS A 20 -23.043 20.033 -0.490 1.00 0.00 S ATOM 0 H CYS A 20 -20.453 20.715 -3.236 1.00 0.00 H new ATOM 0 HA CYS A 20 -21.766 22.832 -1.722 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -22.735 20.791 -2.719 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -21.381 19.821 -2.173 1.00 0.00 H new ATOM 293 N ASN A 21 -19.394 21.214 -0.174 1.00 0.00 N ATOM 294 CA ASN A 21 -18.602 21.052 1.044 1.00 0.00 C ATOM 295 C ASN A 21 -17.828 22.315 1.449 1.00 0.00 C ATOM 296 O ASN A 21 -18.143 22.871 2.521 1.00 0.00 O ATOM 297 CB ASN A 21 -17.711 19.847 0.678 1.00 0.00 C ATOM 298 CG ASN A 21 -16.776 19.331 1.760 1.00 0.00 C ATOM 299 OD1 ASN A 21 -16.999 18.309 2.386 1.00 0.00 O ATOM 300 ND2 ASN A 21 -15.726 20.054 2.046 1.00 0.00 N ATOM 301 OXT ASN A 21 -16.916 22.729 0.701 1.00 0.00 O ATOM 0 H ASN A 21 -19.053 20.606 -0.919 1.00 0.00 H new ATOM 0 HA ASN A 21 -19.201 20.883 1.939 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -18.359 19.027 0.370 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -17.109 20.121 -0.189 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -15.094 19.763 2.792 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -15.538 20.909 1.523 1.00 0.00 H new ATOM 309 N PHE B 1 -28.454 9.280 -11.232 1.00 0.00 N ATOM 310 CA PHE B 1 -27.943 8.610 -10.018 1.00 0.00 C ATOM 311 C PHE B 1 -29.138 8.102 -9.184 1.00 0.00 C ATOM 312 O PHE B 1 -30.116 7.648 -9.759 1.00 0.00 O ATOM 313 CB PHE B 1 -26.969 9.576 -9.250 1.00 0.00 C ATOM 314 CG PHE B 1 -25.972 8.794 -8.463 1.00 0.00 C ATOM 315 CD1 PHE B 1 -26.256 8.394 -7.147 1.00 0.00 C ATOM 316 CD2 PHE B 1 -25.334 7.928 -9.339 1.00 0.00 C ATOM 317 CE1 PHE B 1 -26.159 7.024 -6.846 1.00 0.00 C ATOM 318 CE2 PHE B 1 -25.638 6.586 -9.165 1.00 0.00 C ATOM 319 CZ PHE B 1 -25.992 6.096 -7.895 1.00 0.00 C ATOM 0 H1 PHE B 1 -27.655 9.566 -11.833 1.00 0.00 H new ATOM 0 H2 PHE B 1 -29.067 8.625 -11.758 1.00 0.00 H new ATOM 0 H3 PHE B 1 -29.001 10.122 -10.960 1.00 0.00 H new ATOM 0 HA PHE B 1 -27.347 7.731 -10.265 1.00 0.00 H new ATOM 0 HB2 PHE B 1 -26.454 10.223 -9.960 1.00 0.00 H new ATOM 0 HB3 PHE B 1 -27.540 10.224 -8.584 1.00 0.00 H new ATOM 0 HD1 PHE B 1 -26.539 9.113 -6.393 1.00 0.00 H new ATOM 0 HD2 PHE B 1 -24.651 8.273 -10.101 1.00 0.00 H new ATOM 0 HE1 PHE B 1 -26.212 6.686 -5.822 1.00 0.00 H new ATOM 0 HE2 PHE B 1 -25.603 5.914 -10.009 1.00 0.00 H new ATOM 0 HZ PHE B 1 -26.132 5.038 -7.728 1.00 0.00 H new ATOM 331 N VAL B 2 -29.111 8.325 -7.865 1.00 0.00 N ATOM 332 CA VAL B 2 -30.270 8.407 -6.989 1.00 0.00 C ATOM 333 C VAL B 2 -30.941 9.725 -7.222 1.00 0.00 C ATOM 334 O VAL B 2 -32.089 9.861 -7.641 1.00 0.00 O ATOM 335 CB VAL B 2 -29.797 8.304 -5.537 1.00 0.00 C ATOM 336 CG1 VAL B 2 -30.762 8.769 -4.438 1.00 0.00 C ATOM 337 CG2 VAL B 2 -29.566 6.814 -5.245 1.00 0.00 C ATOM 0 H VAL B 2 -28.234 8.459 -7.362 1.00 0.00 H new ATOM 0 HA VAL B 2 -30.972 7.599 -7.193 1.00 0.00 H new ATOM 0 HB VAL B 2 -28.931 8.964 -5.490 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -30.293 8.638 -3.463 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -31.002 9.822 -4.586 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -31.677 8.178 -4.483 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -29.226 6.693 -4.216 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -30.498 6.267 -5.386 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -28.809 6.423 -5.925 1.00 0.00 H new ATOM 347 N ASN B 3 -30.112 10.709 -6.970 1.00 0.00 N ATOM 348 CA ASN B 3 -30.322 12.103 -7.343 1.00 0.00 C ATOM 349 C ASN B 3 -30.289 12.232 -8.855 1.00 0.00 C ATOM 350 O ASN B 3 -29.807 11.379 -9.615 1.00 0.00 O ATOM 351 CB ASN B 3 -29.327 13.029 -6.698 1.00 0.00 C ATOM 352 CG ASN B 3 -29.522 13.297 -5.240 1.00 0.00 C ATOM 353 OD1 ASN B 3 -29.595 12.152 -4.635 1.00 0.00 O flip ATOM 354 ND2 ASN B 3 -29.663 14.390 -4.726 1.00 0.00 N flip ATOM 0 H ASN B 3 -29.231 10.562 -6.478 1.00 0.00 H new ATOM 0 HA ASN B 3 -31.302 12.406 -6.974 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -28.330 12.612 -6.839 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -29.352 13.981 -7.228 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -29.586 15.234 -5.293 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -29.858 14.463 -3.728 1.00 0.00 H new ATOM 361 N GLN B 4 -30.994 13.284 -9.207 1.00 0.00 N ATOM 362 CA GLN B 4 -31.997 13.296 -10.174 1.00 0.00 C ATOM 363 C GLN B 4 -31.923 14.594 -10.926 1.00 0.00 C ATOM 364 O GLN B 4 -30.902 15.084 -11.423 1.00 0.00 O ATOM 365 CB GLN B 4 -33.272 12.926 -9.373 1.00 0.00 C ATOM 366 CG GLN B 4 -33.748 13.726 -8.160 1.00 0.00 C ATOM 367 CD GLN B 4 -34.381 12.858 -7.039 1.00 0.00 C ATOM 368 OE1 GLN B 4 -33.748 11.790 -6.522 1.00 0.00 O flip ATOM 369 NE2 GLN B 4 -35.477 13.179 -6.580 1.00 0.00 N flip ATOM 0 H GLN B 4 -30.850 14.199 -8.780 1.00 0.00 H new ATOM 0 HA GLN B 4 -31.936 12.582 -10.995 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -34.097 12.923 -10.086 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -33.139 11.898 -9.035 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -32.903 14.276 -7.746 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -34.478 14.465 -8.489 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -35.972 13.986 -6.959 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -35.890 12.638 -5.820 1.00 0.00 H new ATOM 378 N HIS B 5 -33.141 14.909 -11.149 1.00 0.00 N ATOM 379 CA HIS B 5 -33.717 15.205 -12.448 1.00 0.00 C ATOM 380 C HIS B 5 -33.815 16.677 -12.683 1.00 0.00 C ATOM 381 O HIS B 5 -33.682 17.245 -13.771 1.00 0.00 O ATOM 382 CB HIS B 5 -35.110 14.567 -12.333 1.00 0.00 C ATOM 383 CG HIS B 5 -35.606 13.615 -13.420 1.00 0.00 C ATOM 384 ND1 HIS B 5 -36.285 12.560 -12.857 1.00 0.00 N flip ATOM 385 CD2 HIS B 5 -34.543 12.996 -14.066 1.00 0.00 C flip ATOM 386 CE1 HIS B 5 -35.305 11.607 -12.682 1.00 0.00 C flip ATOM 387 NE2 HIS B 5 -34.149 12.131 -13.132 1.00 0.00 N flip ATOM 0 H HIS B 5 -33.825 14.978 -10.395 1.00 0.00 H new ATOM 0 HA HIS B 5 -33.126 14.829 -13.283 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -35.141 14.025 -11.388 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -35.833 15.379 -12.258 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -37.276 12.498 -12.625 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -34.145 13.169 -15.055 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -35.439 10.621 -12.261 1.00 0.00 H new ATOM 395 N LEU B 6 -34.250 17.173 -11.558 1.00 0.00 N ATOM 396 CA LEU B 6 -35.054 18.355 -11.425 1.00 0.00 C ATOM 397 C LEU B 6 -34.345 19.668 -11.125 1.00 0.00 C ATOM 398 O LEU B 6 -33.194 19.801 -10.726 1.00 0.00 O ATOM 399 CB LEU B 6 -36.271 18.105 -10.512 1.00 0.00 C ATOM 400 CG LEU B 6 -37.691 18.064 -11.140 1.00 0.00 C ATOM 401 CD1 LEU B 6 -38.502 19.244 -10.604 1.00 0.00 C ATOM 402 CD2 LEU B 6 -37.762 18.175 -12.676 1.00 0.00 C ATOM 0 H LEU B 6 -34.041 16.738 -10.659 1.00 0.00 H new ATOM 0 HA LEU B 6 -35.400 18.534 -12.443 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -36.110 17.155 -10.002 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -36.273 18.881 -9.747 1.00 0.00 H new ATOM 0 HG LEU B 6 -38.073 17.080 -10.867 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -39.502 19.226 -11.038 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -38.576 19.171 -9.519 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -38.007 20.177 -10.872 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -38.803 18.134 -12.996 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -37.322 19.120 -12.993 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -37.212 17.349 -13.126 1.00 0.00 H new ATOM 414 N CYS B 7 -35.198 20.657 -11.336 1.00 0.00 N ATOM 415 CA CYS B 7 -34.941 22.048 -11.619 1.00 0.00 C ATOM 416 C CYS B 7 -35.813 22.952 -10.702 1.00 0.00 C ATOM 417 O CYS B 7 -36.994 23.186 -10.949 1.00 0.00 O ATOM 418 CB CYS B 7 -35.332 22.074 -13.088 1.00 0.00 C ATOM 419 SG CYS B 7 -34.740 23.372 -14.225 1.00 0.00 S ATOM 0 H CYS B 7 -36.201 20.476 -11.308 1.00 0.00 H new ATOM 0 HA CYS B 7 -33.932 22.418 -11.436 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -35.022 21.119 -13.512 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -36.421 22.099 -13.123 1.00 0.00 H new ATOM 424 N GLY B 8 -35.255 23.425 -9.581 1.00 0.00 N ATOM 425 CA GLY B 8 -36.040 23.943 -8.438 1.00 0.00 C ATOM 426 C GLY B 8 -35.216 24.269 -7.193 1.00 0.00 C ATOM 427 O GLY B 8 -33.994 24.231 -7.153 1.00 0.00 O ATOM 0 H GLY B 8 -34.246 23.462 -9.434 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -36.566 24.843 -8.755 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -36.799 23.207 -8.172 1.00 0.00 H new ATOM 431 N SER B 9 -36.022 24.535 -6.178 1.00 0.00 N ATOM 432 CA SER B 9 -35.721 25.212 -4.905 1.00 0.00 C ATOM 433 C SER B 9 -35.961 24.489 -3.641 1.00 0.00 C ATOM 434 O SER B 9 -35.719 24.910 -2.523 1.00 0.00 O ATOM 435 CB SER B 9 -36.618 26.427 -4.840 1.00 0.00 C ATOM 436 OG SER B 9 -36.405 27.310 -5.937 1.00 0.00 O ATOM 0 H SER B 9 -37.003 24.259 -6.219 1.00 0.00 H new ATOM 0 HA SER B 9 -34.644 25.375 -4.944 1.00 0.00 H new ATOM 0 HB2 SER B 9 -37.660 26.107 -4.830 1.00 0.00 H new ATOM 0 HB3 SER B 9 -36.439 26.960 -3.906 1.00 0.00 H new ATOM 0 HG SER B 9 -37.005 28.081 -5.858 1.00 0.00 H new ATOM 442 N HIS B 10 -36.426 23.336 -3.920 1.00 0.00 N ATOM 443 CA HIS B 10 -36.841 22.282 -3.050 1.00 0.00 C ATOM 444 C HIS B 10 -36.439 20.847 -3.218 1.00 0.00 C ATOM 445 O HIS B 10 -36.833 19.859 -2.612 1.00 0.00 O ATOM 446 CB HIS B 10 -38.306 22.382 -3.377 1.00 0.00 C ATOM 447 CG HIS B 10 -39.133 22.606 -2.180 1.00 0.00 C ATOM 448 ND1 HIS B 10 -40.269 22.015 -1.642 1.00 0.00 N ATOM 449 CD2 HIS B 10 -38.715 23.632 -1.415 1.00 0.00 C ATOM 450 CE1 HIS B 10 -40.530 22.744 -0.533 1.00 0.00 C ATOM 451 NE2 HIS B 10 -39.592 23.713 -0.349 1.00 0.00 N ATOM 0 H HIS B 10 -36.545 23.062 -4.895 1.00 0.00 H new ATOM 0 HA HIS B 10 -36.405 22.442 -2.064 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -38.463 23.198 -4.082 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -38.629 21.466 -3.872 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -37.861 24.268 -1.598 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -41.373 22.579 0.121 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -39.545 24.373 0.427 1.00 0.00 H new ATOM 459 N LEU B 11 -35.687 20.963 -4.247 1.00 0.00 N ATOM 460 CA LEU B 11 -34.276 20.691 -4.300 1.00 0.00 C ATOM 461 C LEU B 11 -33.186 21.678 -4.644 1.00 0.00 C ATOM 462 O LEU B 11 -32.178 21.422 -5.300 1.00 0.00 O ATOM 463 CB LEU B 11 -34.303 19.400 -5.124 1.00 0.00 C ATOM 464 CG LEU B 11 -34.950 19.471 -6.539 1.00 0.00 C ATOM 465 CD1 LEU B 11 -36.494 19.337 -6.536 1.00 0.00 C ATOM 466 CD2 LEU B 11 -34.760 20.812 -7.254 1.00 0.00 C ATOM 0 H LEU B 11 -36.055 21.272 -5.147 1.00 0.00 H new ATOM 0 HA LEU B 11 -33.889 20.691 -3.281 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -33.277 19.051 -5.239 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -34.834 18.643 -4.548 1.00 0.00 H new ATOM 0 HG LEU B 11 -34.441 18.643 -7.033 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -36.866 19.397 -7.559 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -36.775 18.377 -6.103 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -36.928 20.143 -5.944 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -35.241 20.775 -8.231 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -35.208 21.608 -6.659 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -33.695 21.009 -7.381 1.00 0.00 H new ATOM 478 N VAL B 12 -33.235 22.617 -3.723 1.00 0.00 N ATOM 479 CA VAL B 12 -32.223 23.182 -2.865 1.00 0.00 C ATOM 480 C VAL B 12 -32.471 22.951 -1.447 1.00 0.00 C ATOM 481 O VAL B 12 -31.641 23.121 -0.597 1.00 0.00 O ATOM 482 CB VAL B 12 -32.332 24.683 -3.032 1.00 0.00 C ATOM 483 CG1 VAL B 12 -32.554 25.613 -1.866 1.00 0.00 C ATOM 484 CG2 VAL B 12 -32.157 25.103 -4.455 1.00 0.00 C ATOM 0 H VAL B 12 -34.130 23.068 -3.534 1.00 0.00 H new ATOM 0 HA VAL B 12 -31.266 22.735 -3.136 1.00 0.00 H new ATOM 0 HB VAL B 12 -32.702 25.508 -2.423 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -32.599 26.641 -2.224 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -33.492 25.360 -1.372 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -31.732 25.511 -1.158 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -32.243 26.187 -4.528 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -31.173 24.793 -4.808 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -32.927 24.636 -5.069 1.00 0.00 H new ATOM 494 N GLU B 13 -33.684 22.572 -1.228 1.00 0.00 N ATOM 495 CA GLU B 13 -34.166 22.221 0.075 1.00 0.00 C ATOM 496 C GLU B 13 -34.973 20.962 0.227 1.00 0.00 C ATOM 497 O GLU B 13 -35.570 20.576 1.232 1.00 0.00 O ATOM 498 CB GLU B 13 -34.910 23.510 0.375 1.00 0.00 C ATOM 499 CG GLU B 13 -36.123 23.552 1.261 1.00 0.00 C ATOM 500 CD GLU B 13 -35.883 23.368 2.765 1.00 0.00 C ATOM 501 OE1 GLU B 13 -34.796 23.309 3.337 1.00 0.00 O ATOM 502 OE2 GLU B 13 -37.036 23.281 3.489 1.00 0.00 O ATOM 0 H GLU B 13 -34.388 22.494 -1.962 1.00 0.00 H new ATOM 0 HA GLU B 13 -33.379 21.929 0.771 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -34.183 24.197 0.808 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -35.210 23.928 -0.586 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -36.622 24.510 1.110 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -36.814 22.777 0.929 1.00 0.00 H new ATOM 510 N ALA B 14 -34.703 20.294 -0.821 1.00 0.00 N ATOM 511 CA ALA B 14 -33.911 19.079 -0.617 1.00 0.00 C ATOM 512 C ALA B 14 -32.439 19.203 -0.434 1.00 0.00 C ATOM 513 O ALA B 14 -31.848 18.453 0.322 1.00 0.00 O ATOM 514 CB ALA B 14 -34.053 18.299 -1.891 1.00 0.00 C ATOM 0 H ALA B 14 -34.979 20.516 -1.778 1.00 0.00 H new ATOM 0 HA ALA B 14 -34.291 18.657 0.313 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -33.485 17.372 -1.815 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -35.105 18.068 -2.061 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -33.672 18.890 -2.724 1.00 0.00 H new ATOM 520 N LEU B 15 -31.791 20.067 -1.175 1.00 0.00 N ATOM 521 CA LEU B 15 -30.404 19.837 -1.382 1.00 0.00 C ATOM 522 C LEU B 15 -29.657 20.191 -0.086 1.00 0.00 C ATOM 523 O LEU B 15 -28.806 19.470 0.414 1.00 0.00 O ATOM 524 CB LEU B 15 -30.042 20.273 -2.829 1.00 0.00 C ATOM 525 CG LEU B 15 -28.823 21.211 -3.029 1.00 0.00 C ATOM 526 CD1 LEU B 15 -28.952 22.489 -2.205 1.00 0.00 C ATOM 527 CD2 LEU B 15 -27.732 20.430 -2.401 1.00 0.00 C ATOM 0 H LEU B 15 -32.187 20.894 -1.621 1.00 0.00 H new ATOM 0 HA LEU B 15 -30.016 18.822 -1.469 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -29.867 19.370 -3.415 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -30.915 20.766 -3.256 1.00 0.00 H new ATOM 0 HG LEU B 15 -28.695 21.493 -4.074 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -28.079 23.120 -2.372 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -29.851 23.027 -2.506 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -29.018 22.235 -1.147 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -26.798 20.987 -2.474 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -27.969 20.253 -1.352 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -27.626 19.475 -2.915 1.00 0.00 H new ATOM 539 N TYR B 16 -30.119 21.212 0.562 1.00 0.00 N ATOM 540 CA TYR B 16 -29.758 21.628 1.929 1.00 0.00 C ATOM 541 C TYR B 16 -29.755 20.551 2.972 1.00 0.00 C ATOM 542 O TYR B 16 -28.931 20.456 3.875 1.00 0.00 O ATOM 543 CB TYR B 16 -30.850 22.586 2.316 1.00 0.00 C ATOM 544 CG TYR B 16 -30.646 23.706 3.315 1.00 0.00 C ATOM 545 CD1 TYR B 16 -31.459 24.737 2.818 1.00 0.00 C ATOM 546 CD2 TYR B 16 -29.272 23.972 3.444 1.00 0.00 C ATOM 547 CE1 TYR B 16 -30.956 25.341 1.661 1.00 0.00 C ATOM 548 CE2 TYR B 16 -28.724 24.630 2.338 1.00 0.00 C ATOM 549 CZ TYR B 16 -29.558 25.372 1.460 1.00 0.00 C ATOM 550 OH TYR B 16 -29.042 25.776 0.268 1.00 0.00 O ATOM 0 H TYR B 16 -30.808 21.837 0.143 1.00 0.00 H new ATOM 0 HA TYR B 16 -28.738 22.010 1.902 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -31.194 23.053 1.393 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -31.674 21.980 2.693 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -32.386 25.036 3.285 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -28.695 23.695 4.314 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -31.625 25.776 0.934 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -27.662 24.574 2.151 1.00 0.00 H new ATOM 0 HH TYR B 16 -28.063 25.736 0.305 1.00 0.00 H new ATOM 560 N LEU B 17 -30.749 19.736 2.744 1.00 0.00 N ATOM 561 CA LEU B 17 -31.238 18.670 3.574 1.00 0.00 C ATOM 562 C LEU B 17 -30.524 17.326 3.416 1.00 0.00 C ATOM 563 O LEU B 17 -30.733 16.329 4.108 1.00 0.00 O ATOM 564 CB LEU B 17 -32.731 18.711 3.354 1.00 0.00 C ATOM 565 CG LEU B 17 -33.371 19.998 3.870 1.00 0.00 C ATOM 566 CD1 LEU B 17 -34.846 19.737 4.120 1.00 0.00 C ATOM 567 CD2 LEU B 17 -32.860 20.589 5.199 1.00 0.00 C ATOM 0 H LEU B 17 -31.291 19.811 1.883 1.00 0.00 H new ATOM 0 HA LEU B 17 -31.006 18.810 4.630 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -32.939 18.609 2.289 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -33.190 17.857 3.852 1.00 0.00 H new ATOM 0 HG LEU B 17 -33.120 20.715 3.088 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -35.319 20.647 4.489 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -35.324 19.431 3.189 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -34.955 18.945 4.861 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -33.413 21.500 5.429 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -33.006 19.864 6.000 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -31.799 20.821 5.110 1.00 0.00 H new ATOM 579 N VAL B 18 -29.621 17.395 2.466 1.00 0.00 N ATOM 580 CA VAL B 18 -28.912 16.285 1.863 1.00 0.00 C ATOM 581 C VAL B 18 -27.424 16.406 1.978 1.00 0.00 C ATOM 582 O VAL B 18 -26.701 15.580 2.518 1.00 0.00 O ATOM 583 CB VAL B 18 -29.441 16.243 0.445 1.00 0.00 C ATOM 584 CG1 VAL B 18 -28.568 15.706 -0.634 1.00 0.00 C ATOM 585 CG2 VAL B 18 -30.797 15.640 0.486 1.00 0.00 C ATOM 0 H VAL B 18 -29.341 18.290 2.064 1.00 0.00 H new ATOM 0 HA VAL B 18 -29.091 15.339 2.375 1.00 0.00 H new ATOM 0 HB VAL B 18 -29.473 17.280 0.110 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -29.098 15.747 -1.585 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -27.659 16.305 -0.699 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -28.306 14.672 -0.409 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -31.206 15.596 -0.523 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -30.735 14.632 0.897 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -31.447 16.249 1.115 1.00 0.00 H new ATOM 595 N CYS B 19 -27.059 17.480 1.369 1.00 0.00 N ATOM 596 CA CYS B 19 -25.707 17.947 1.037 1.00 0.00 C ATOM 597 C CYS B 19 -25.126 18.701 2.238 1.00 0.00 C ATOM 598 O CYS B 19 -23.938 18.645 2.568 1.00 0.00 O ATOM 599 CB CYS B 19 -25.972 18.820 -0.184 1.00 0.00 C ATOM 600 SG CYS B 19 -24.636 19.144 -1.395 1.00 0.00 S ATOM 0 H CYS B 19 -27.761 18.145 1.044 1.00 0.00 H new ATOM 0 HA CYS B 19 -24.968 17.176 0.821 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -26.800 18.368 -0.730 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -26.320 19.787 0.180 1.00 0.00 H new ATOM 605 N GLY B 20 -26.068 19.269 2.984 1.00 0.00 N ATOM 606 CA GLY B 20 -26.181 19.079 4.438 1.00 0.00 C ATOM 607 C GLY B 20 -26.012 20.279 5.389 1.00 0.00 C ATOM 608 O GLY B 20 -26.559 21.354 5.219 1.00 0.00 O ATOM 0 H GLY B 20 -26.786 19.882 2.598 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -27.163 18.647 4.633 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -25.441 18.332 4.725 1.00 0.00 H new ATOM 612 N GLU B 21 -25.245 20.059 6.457 1.00 0.00 N ATOM 613 CA GLU B 21 -25.141 20.835 7.672 1.00 0.00 C ATOM 614 C GLU B 21 -24.643 22.268 7.492 1.00 0.00 C ATOM 615 O GLU B 21 -25.275 23.295 7.784 1.00 0.00 O ATOM 616 CB GLU B 21 -24.112 19.986 8.444 1.00 0.00 C ATOM 617 CG GLU B 21 -24.511 18.615 8.953 1.00 0.00 C ATOM 618 CD GLU B 21 -25.659 18.639 9.963 1.00 0.00 C ATOM 619 OE1 GLU B 21 -26.848 18.662 9.654 1.00 0.00 O ATOM 620 OE2 GLU B 21 -25.269 18.643 11.273 1.00 0.00 O ATOM 0 H GLU B 21 -24.624 19.251 6.485 1.00 0.00 H new ATOM 0 HA GLU B 21 -26.107 20.992 8.152 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -23.245 19.855 7.797 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -23.784 20.571 9.303 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -24.799 17.993 8.105 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -23.644 18.143 9.415 1.00 0.00 H new ATOM 628 N ARG B 22 -23.429 22.136 7.008 1.00 0.00 N ATOM 629 CA ARG B 22 -22.500 22.950 6.207 1.00 0.00 C ATOM 630 C ARG B 22 -23.038 24.224 5.535 1.00 0.00 C ATOM 631 O ARG B 22 -24.223 24.546 5.498 1.00 0.00 O ATOM 632 CB ARG B 22 -22.092 21.878 5.150 1.00 0.00 C ATOM 633 CG ARG B 22 -21.196 20.808 5.829 1.00 0.00 C ATOM 634 CD ARG B 22 -21.692 19.381 5.572 1.00 0.00 C ATOM 635 NE ARG B 22 -21.638 19.000 4.154 1.00 0.00 N ATOM 636 CZ ARG B 22 -20.619 18.552 3.455 1.00 0.00 C ATOM 637 NH1 ARG B 22 -19.416 18.445 3.934 1.00 0.00 N ATOM 638 NH2 ARG B 22 -20.843 18.203 2.231 1.00 0.00 N ATOM 0 H ARG B 22 -22.958 21.254 7.211 1.00 0.00 H new ATOM 0 HA ARG B 22 -21.721 23.396 6.825 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -22.981 21.410 4.727 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -21.556 22.348 4.325 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -20.175 20.906 5.461 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -21.166 20.991 6.903 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -21.089 18.683 6.153 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -22.718 19.289 5.928 1.00 0.00 H new ATOM 0 HE ARG B 22 -22.514 19.097 3.640 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -19.225 18.716 4.899 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -18.662 18.090 3.345 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -21.783 18.281 1.842 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -20.080 17.850 1.654 1.00 0.00 H new ATOM 652 N GLY B 23 -22.099 24.786 4.772 1.00 0.00 N ATOM 653 CA GLY B 23 -22.341 24.714 3.357 1.00 0.00 C ATOM 654 C GLY B 23 -22.927 25.849 2.579 1.00 0.00 C ATOM 655 O GLY B 23 -22.449 26.972 2.464 1.00 0.00 O ATOM 0 H GLY B 23 -21.246 25.251 5.082 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -21.385 24.478 2.890 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -22.995 23.857 3.197 1.00 0.00 H new ATOM 659 N PHE B 24 -23.919 25.308 1.921 1.00 0.00 N ATOM 660 CA PHE B 24 -23.963 25.025 0.484 1.00 0.00 C ATOM 661 C PHE B 24 -23.772 26.178 -0.457 1.00 0.00 C ATOM 662 O PHE B 24 -24.091 27.345 -0.168 1.00 0.00 O ATOM 663 CB PHE B 24 -25.123 24.071 0.241 1.00 0.00 C ATOM 664 CG PHE B 24 -24.611 22.636 0.251 1.00 0.00 C ATOM 665 CD1 PHE B 24 -23.965 22.351 1.452 1.00 0.00 C ATOM 666 CD2 PHE B 24 -25.720 21.860 -0.030 1.00 0.00 C ATOM 667 CE1 PHE B 24 -24.824 22.234 2.544 1.00 0.00 C ATOM 668 CE2 PHE B 24 -26.655 22.015 0.966 1.00 0.00 C ATOM 669 CZ PHE B 24 -26.217 22.136 2.304 1.00 0.00 C ATOM 0 H PHE B 24 -24.780 25.030 2.392 1.00 0.00 H new ATOM 0 HA PHE B 24 -23.044 24.517 0.190 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -25.883 24.203 1.011 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -25.596 24.293 -0.716 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -22.894 22.231 1.530 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -25.834 21.229 -0.899 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -24.436 22.218 3.552 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -27.708 22.044 0.729 1.00 0.00 H new ATOM 0 HZ PHE B 24 -26.924 22.153 3.120 1.00 0.00 H new ATOM 679 N PHE B 25 -23.161 25.831 -1.587 1.00 0.00 N ATOM 680 CA PHE B 25 -22.545 26.544 -2.595 1.00 0.00 C ATOM 681 C PHE B 25 -23.105 27.909 -2.923 1.00 0.00 C ATOM 682 O PHE B 25 -22.487 28.971 -2.959 1.00 0.00 O ATOM 683 CB PHE B 25 -22.844 25.467 -3.692 1.00 0.00 C ATOM 684 CG PHE B 25 -21.972 25.631 -4.833 1.00 0.00 C ATOM 685 CD1 PHE B 25 -20.683 25.536 -4.337 1.00 0.00 C ATOM 686 CD2 PHE B 25 -22.416 26.629 -5.711 1.00 0.00 C ATOM 687 CE1 PHE B 25 -19.954 26.720 -4.389 1.00 0.00 C ATOM 688 CE2 PHE B 25 -21.531 27.670 -5.971 1.00 0.00 C ATOM 689 CZ PHE B 25 -20.313 27.762 -5.275 1.00 0.00 C ATOM 0 H PHE B 25 -23.105 24.837 -1.810 1.00 0.00 H new ATOM 0 HA PHE B 25 -21.517 26.851 -2.404 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -22.715 24.470 -3.272 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -23.883 25.546 -4.010 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -20.276 24.617 -3.942 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -23.396 26.592 -6.163 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -19.099 26.845 -3.741 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -21.781 28.413 -6.713 1.00 0.00 H new ATOM 0 HZ PHE B 25 -19.663 28.613 -5.414 1.00 0.00 H new ATOM 699 N TYR B 26 -24.342 27.667 -3.198 1.00 0.00 N ATOM 700 CA TYR B 26 -25.156 28.333 -4.203 1.00 0.00 C ATOM 701 C TYR B 26 -25.214 29.854 -4.287 1.00 0.00 C ATOM 702 O TYR B 26 -24.773 30.644 -3.446 1.00 0.00 O ATOM 703 CB TYR B 26 -26.533 27.735 -4.187 1.00 0.00 C ATOM 704 CG TYR B 26 -27.363 27.473 -5.434 1.00 0.00 C ATOM 705 CD1 TYR B 26 -26.588 26.831 -6.388 1.00 0.00 C ATOM 706 CD2 TYR B 26 -28.502 26.785 -5.022 1.00 0.00 C ATOM 707 CE1 TYR B 26 -26.198 25.589 -5.888 1.00 0.00 C ATOM 708 CE2 TYR B 26 -28.422 25.384 -4.941 1.00 0.00 C ATOM 709 CZ TYR B 26 -27.176 24.792 -5.236 1.00 0.00 C ATOM 710 OH TYR B 26 -26.820 23.633 -4.636 1.00 0.00 O ATOM 0 H TYR B 26 -24.865 26.948 -2.698 1.00 0.00 H new ATOM 0 HA TYR B 26 -24.597 28.133 -5.117 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -26.442 26.777 -3.675 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -27.137 28.381 -3.550 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -26.329 27.228 -7.359 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -29.413 27.309 -4.774 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -25.180 25.243 -5.994 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -29.278 24.786 -4.665 1.00 0.00 H new ATOM 0 HH TYR B 26 -25.896 23.701 -4.316 1.00 0.00 H new ATOM 720 N THR B 27 -25.843 30.149 -5.406 1.00 0.00 N ATOM 721 CA THR B 27 -25.546 31.201 -6.321 1.00 0.00 C ATOM 722 C THR B 27 -26.634 32.285 -6.556 1.00 0.00 C ATOM 723 O THR B 27 -26.235 33.371 -6.991 1.00 0.00 O ATOM 724 CB THR B 27 -25.323 30.413 -7.620 1.00 0.00 C ATOM 725 OG1 THR B 27 -26.452 29.619 -7.937 1.00 0.00 O ATOM 726 CG2 THR B 27 -24.094 29.491 -7.594 1.00 0.00 C ATOM 0 H THR B 27 -26.646 29.601 -5.714 1.00 0.00 H new ATOM 0 HA THR B 27 -24.720 31.800 -5.937 1.00 0.00 H new ATOM 0 HB THR B 27 -25.154 31.179 -8.376 1.00 0.00 H new ATOM 0 HG1 THR B 27 -26.462 28.822 -7.367 1.00 0.00 H new ATOM 0 HG21 THR B 27 -24.009 28.972 -8.548 1.00 0.00 H new ATOM 0 HG22 THR B 27 -23.197 30.086 -7.423 1.00 0.00 H new ATOM 0 HG23 THR B 27 -24.204 28.761 -6.792 1.00 0.00 H new