USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 338 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: B 4 GLN :FLIP amide:sc= 0.338 F(o=-13!,f=-5.9) USER MOD Set 1.2: B 5 HIS : no HE2:sc= -6.24! C(o=-5.9!,f=-13!) USER MOD Set 2.1: A 5 GLN :FLIP amide:sc= -0.951 F(o=-1.7,f=-0.98) USER MOD Set 2.2: A 19 TYR OH : rot 58:sc= -0.0318! USER MOD Set 3.1: A 14 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 18 ASN : amide:sc= -0.544 K(o=-0.54,f=-2.9!) USER MOD Set 4.1: A 12 SER OG : rot 180:sc= -0.472 USER MOD Set 4.2: A 15 GLN : amide:sc= 0 K(o=-0.47,f=-2.9!) USER MOD Single : A 1 GLY N :NH3+ -119:sc= 0.0966 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -170:sc= -0.744 USER MOD Single : A 9 SER OG : rot 93:sc= 0.634 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.0139 F(o=-1.1,f=-0.014) USER MOD Single : B 1 PHE N :NH3+ 136:sc= 0.00614 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.291 K(o=-0.29,f=-5.2!) USER MOD Single : B 9 SER OG : rot -34:sc= 0.886 USER MOD Single : B 10 HIS : no HD1:sc= -0.0401 X(o=-0.04,f=-0.21) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.420 3.950 1.338 1.00 0.00 N ATOM 2 CA GLY A 1 10.087 3.395 0.970 1.00 0.00 C ATOM 3 C GLY A 1 9.055 3.671 2.062 1.00 0.00 C ATOM 4 O GLY A 1 9.357 4.222 3.104 1.00 0.00 O ATOM 0 H1 GLY A 1 11.707 4.660 0.634 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.364 4.395 2.276 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.121 3.182 1.361 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.753 3.835 0.030 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.170 2.320 0.807 1.00 0.00 H new ATOM 10 N ILE A 2 7.856 3.257 1.762 1.00 0.00 N ATOM 11 CA ILE A 2 6.697 3.417 2.677 1.00 0.00 C ATOM 12 C ILE A 2 6.440 1.989 3.169 1.00 0.00 C ATOM 13 O ILE A 2 5.404 1.417 2.908 1.00 0.00 O ATOM 14 CB ILE A 2 5.489 3.998 1.840 1.00 0.00 C ATOM 15 CG1 ILE A 2 5.847 5.293 1.048 1.00 0.00 C ATOM 16 CG2 ILE A 2 4.263 4.264 2.729 1.00 0.00 C ATOM 17 CD1 ILE A 2 6.341 6.416 1.974 1.00 0.00 C ATOM 0 H ILE A 2 7.626 2.795 0.882 1.00 0.00 H new ATOM 0 HA ILE A 2 6.851 4.099 3.513 1.00 0.00 H new ATOM 0 HB ILE A 2 5.250 3.225 1.110 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.617 5.066 0.311 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.970 5.636 0.498 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.452 4.663 2.120 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.943 3.332 3.195 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.524 4.986 3.503 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.579 7.299 1.380 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.561 6.663 2.695 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.234 6.084 2.504 1.00 0.00 H new ATOM 29 N VAL A 3 7.402 1.452 3.875 1.00 0.00 N ATOM 30 CA VAL A 3 7.264 0.063 4.405 1.00 0.00 C ATOM 31 C VAL A 3 6.947 0.098 5.900 1.00 0.00 C ATOM 32 O VAL A 3 6.431 -0.859 6.437 1.00 0.00 O ATOM 33 CB VAL A 3 8.592 -0.720 4.141 1.00 0.00 C ATOM 34 CG1 VAL A 3 9.752 -0.194 5.025 1.00 0.00 C ATOM 35 CG2 VAL A 3 8.370 -2.220 4.424 1.00 0.00 C ATOM 0 H VAL A 3 8.279 1.917 4.108 1.00 0.00 H new ATOM 0 HA VAL A 3 6.443 -0.443 3.897 1.00 0.00 H new ATOM 0 HB VAL A 3 8.869 -0.570 3.097 1.00 0.00 H new ATOM 0 HG11 VAL A 3 10.658 -0.763 4.813 1.00 0.00 H new ATOM 0 HG12 VAL A 3 9.926 0.860 4.808 1.00 0.00 H new ATOM 0 HG13 VAL A 3 9.489 -0.309 6.077 1.00 0.00 H new ATOM 0 HG21 VAL A 3 9.295 -2.766 4.240 1.00 0.00 H new ATOM 0 HG22 VAL A 3 8.070 -2.354 5.463 1.00 0.00 H new ATOM 0 HG23 VAL A 3 7.587 -2.602 3.769 1.00 0.00 H new ATOM 45 N GLU A 4 7.245 1.201 6.534 1.00 0.00 N ATOM 46 CA GLU A 4 6.969 1.308 7.999 1.00 0.00 C ATOM 47 C GLU A 4 5.610 1.885 8.365 1.00 0.00 C ATOM 48 O GLU A 4 5.388 2.358 9.465 1.00 0.00 O ATOM 49 CB GLU A 4 8.115 2.154 8.625 1.00 0.00 C ATOM 50 CG GLU A 4 8.352 3.446 7.779 1.00 0.00 C ATOM 51 CD GLU A 4 9.426 4.340 8.414 1.00 0.00 C ATOM 52 OE1 GLU A 4 10.566 3.911 8.393 1.00 0.00 O ATOM 53 OE2 GLU A 4 9.050 5.402 8.881 1.00 0.00 O ATOM 0 H GLU A 4 7.664 2.027 6.106 1.00 0.00 H new ATOM 0 HA GLU A 4 6.936 0.295 8.400 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.861 2.423 9.650 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.031 1.565 8.668 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.656 3.171 6.769 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.419 4.002 7.691 1.00 0.00 H new ATOM 60 N GLN A 5 4.745 1.814 7.394 1.00 0.00 N ATOM 61 CA GLN A 5 3.345 2.306 7.537 1.00 0.00 C ATOM 62 C GLN A 5 2.327 1.141 7.524 1.00 0.00 C ATOM 63 O GLN A 5 1.468 1.028 8.377 1.00 0.00 O ATOM 64 CB GLN A 5 3.095 3.298 6.381 1.00 0.00 C ATOM 65 CG GLN A 5 1.584 3.503 6.157 1.00 0.00 C ATOM 66 CD GLN A 5 1.387 4.657 5.196 1.00 0.00 C ATOM 67 OE1 GLN A 5 1.623 4.453 3.933 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 1.029 5.750 5.582 1.00 0.00 N flip ATOM 0 H GLN A 5 4.957 1.422 6.476 1.00 0.00 H new ATOM 0 HA GLN A 5 3.211 2.802 8.498 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.567 4.254 6.607 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.556 2.923 5.467 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.135 2.595 5.754 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.087 3.711 7.104 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.845 5.906 6.573 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.912 6.513 4.915 1.00 0.00 H new ATOM 77 N CYS A 6 2.492 0.315 6.524 1.00 0.00 N ATOM 78 CA CYS A 6 1.597 -0.880 6.322 1.00 0.00 C ATOM 79 C CYS A 6 2.205 -2.213 6.724 1.00 0.00 C ATOM 80 O CYS A 6 1.535 -3.221 6.626 1.00 0.00 O ATOM 81 CB CYS A 6 1.197 -0.980 4.844 1.00 0.00 C ATOM 82 SG CYS A 6 0.536 0.493 4.030 1.00 0.00 S ATOM 0 H CYS A 6 3.223 0.415 5.820 1.00 0.00 H new ATOM 0 HA CYS A 6 0.744 -0.706 6.978 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.074 -1.303 4.284 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.452 -1.771 4.754 1.00 0.00 H new ATOM 87 N CYS A 7 3.430 -2.230 7.166 1.00 0.00 N ATOM 88 CA CYS A 7 4.065 -3.513 7.567 1.00 0.00 C ATOM 89 C CYS A 7 4.478 -3.351 9.022 1.00 0.00 C ATOM 90 O CYS A 7 4.829 -4.303 9.687 1.00 0.00 O ATOM 91 CB CYS A 7 5.263 -3.772 6.639 1.00 0.00 C ATOM 92 SG CYS A 7 6.631 -4.735 7.336 1.00 0.00 S ATOM 0 H CYS A 7 4.021 -1.405 7.267 1.00 0.00 H new ATOM 0 HA CYS A 7 3.398 -4.370 7.478 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.901 -4.288 5.750 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.655 -2.809 6.311 1.00 0.00 H new ATOM 97 N THR A 8 4.415 -2.119 9.456 1.00 0.00 N ATOM 98 CA THR A 8 4.771 -1.771 10.846 1.00 0.00 C ATOM 99 C THR A 8 3.523 -1.109 11.447 1.00 0.00 C ATOM 100 O THR A 8 3.555 0.031 11.863 1.00 0.00 O ATOM 101 CB THR A 8 5.977 -0.815 10.811 1.00 0.00 C ATOM 102 OG1 THR A 8 6.930 -1.397 9.928 1.00 0.00 O ATOM 103 CG2 THR A 8 6.716 -0.819 12.145 1.00 0.00 C ATOM 0 H THR A 8 4.123 -1.327 8.884 1.00 0.00 H new ATOM 0 HA THR A 8 5.056 -2.632 11.450 1.00 0.00 H new ATOM 0 HB THR A 8 5.620 0.180 10.544 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.777 -0.909 9.993 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.564 -0.136 12.093 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.039 -0.499 12.937 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.074 -1.826 12.359 1.00 0.00 H new ATOM 111 N SER A 9 2.479 -1.910 11.433 1.00 0.00 N ATOM 112 CA SER A 9 1.079 -1.616 11.930 1.00 0.00 C ATOM 113 C SER A 9 0.191 -1.634 10.672 1.00 0.00 C ATOM 114 O SER A 9 0.710 -1.644 9.569 1.00 0.00 O ATOM 115 CB SER A 9 0.953 -0.214 12.599 1.00 0.00 C ATOM 116 OG SER A 9 1.766 -0.334 13.758 1.00 0.00 O ATOM 0 H SER A 9 2.551 -2.855 11.057 1.00 0.00 H new ATOM 0 HA SER A 9 0.797 -2.349 12.686 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.305 0.580 11.940 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.081 0.019 12.854 1.00 0.00 H new ATOM 0 HG SER A 9 2.671 -0.016 13.557 1.00 0.00 H new ATOM 122 N ILE A 10 -1.108 -1.642 10.823 1.00 0.00 N ATOM 123 CA ILE A 10 -1.971 -1.662 9.616 1.00 0.00 C ATOM 124 C ILE A 10 -2.114 -0.208 9.132 1.00 0.00 C ATOM 125 O ILE A 10 -2.068 0.743 9.888 1.00 0.00 O ATOM 126 CB ILE A 10 -3.376 -2.230 9.961 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.365 -3.329 11.063 1.00 0.00 C ATOM 128 CG2 ILE A 10 -3.999 -2.806 8.709 1.00 0.00 C ATOM 129 CD1 ILE A 10 -2.393 -4.476 10.761 1.00 0.00 C ATOM 0 H ILE A 10 -1.598 -1.636 11.717 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.528 -2.294 8.847 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.954 -1.395 10.357 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.097 -2.875 12.017 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.371 -3.733 11.174 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.985 -3.206 8.944 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.095 -2.023 7.957 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.366 -3.605 8.322 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.433 -5.209 11.567 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.674 -4.954 9.822 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.380 -4.082 10.679 1.00 0.00 H new ATOM 141 N CYS A 11 -2.285 -0.122 7.849 1.00 0.00 N ATOM 142 CA CYS A 11 -2.449 1.180 7.115 1.00 0.00 C ATOM 143 C CYS A 11 -3.810 1.110 6.375 1.00 0.00 C ATOM 144 O CYS A 11 -4.475 0.094 6.450 1.00 0.00 O ATOM 145 CB CYS A 11 -1.265 1.300 6.151 1.00 0.00 C ATOM 146 SG CYS A 11 -1.405 0.462 4.557 1.00 0.00 S ATOM 0 H CYS A 11 -2.321 -0.939 7.239 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.454 2.055 7.765 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.091 2.359 5.961 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.378 0.917 6.657 1.00 0.00 H new ATOM 151 N SER A 12 -4.202 2.156 5.686 1.00 0.00 N ATOM 152 CA SER A 12 -5.515 2.143 4.951 1.00 0.00 C ATOM 153 C SER A 12 -5.305 2.293 3.450 1.00 0.00 C ATOM 154 O SER A 12 -4.206 2.533 2.992 1.00 0.00 O ATOM 155 CB SER A 12 -6.391 3.293 5.463 1.00 0.00 C ATOM 156 OG SER A 12 -5.720 4.470 5.041 1.00 0.00 O ATOM 0 H SER A 12 -3.670 3.022 5.599 1.00 0.00 H new ATOM 0 HA SER A 12 -6.005 1.187 5.133 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.397 3.240 5.048 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.492 3.262 6.548 1.00 0.00 H new ATOM 0 HG SER A 12 -6.225 5.257 5.333 1.00 0.00 H new ATOM 162 N LEU A 13 -6.397 2.158 2.746 1.00 0.00 N ATOM 163 CA LEU A 13 -6.397 2.261 1.257 1.00 0.00 C ATOM 164 C LEU A 13 -6.061 3.659 0.768 1.00 0.00 C ATOM 165 O LEU A 13 -5.727 3.782 -0.391 1.00 0.00 O ATOM 166 CB LEU A 13 -7.793 1.867 0.702 1.00 0.00 C ATOM 167 CG LEU A 13 -8.277 0.509 1.295 1.00 0.00 C ATOM 168 CD1 LEU A 13 -9.799 0.334 1.024 1.00 0.00 C ATOM 169 CD2 LEU A 13 -7.554 -0.683 0.619 1.00 0.00 C ATOM 0 H LEU A 13 -7.314 1.976 3.153 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.626 1.581 0.895 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.515 2.648 0.940 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.748 1.796 -0.385 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.060 0.521 2.363 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -10.136 -0.616 1.439 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -10.348 1.150 1.493 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.981 0.345 -0.051 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.911 -1.618 1.052 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.762 -0.676 -0.451 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.480 -0.595 0.780 1.00 0.00 H new ATOM 181 N TYR A 14 -6.145 4.655 1.618 1.00 0.00 N ATOM 182 CA TYR A 14 -5.815 6.039 1.147 1.00 0.00 C ATOM 183 C TYR A 14 -4.344 6.202 1.442 1.00 0.00 C ATOM 184 O TYR A 14 -3.588 6.652 0.610 1.00 0.00 O ATOM 185 CB TYR A 14 -6.535 7.150 1.918 1.00 0.00 C ATOM 186 CG TYR A 14 -6.238 8.497 1.185 1.00 0.00 C ATOM 187 CD1 TYR A 14 -6.478 8.669 -0.180 1.00 0.00 C ATOM 188 CD2 TYR A 14 -5.710 9.569 1.889 1.00 0.00 C ATOM 189 CE1 TYR A 14 -6.194 9.877 -0.799 1.00 0.00 C ATOM 190 CE2 TYR A 14 -5.428 10.767 1.263 1.00 0.00 C ATOM 191 CZ TYR A 14 -5.667 10.930 -0.080 1.00 0.00 C ATOM 192 OH TYR A 14 -5.373 12.124 -0.704 1.00 0.00 O ATOM 0 H TYR A 14 -6.421 4.574 2.597 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.109 6.132 0.101 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.608 6.960 1.952 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.186 7.190 2.950 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.888 7.854 -0.758 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.516 9.465 2.946 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.387 9.995 -1.855 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.015 11.585 1.835 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.011 12.755 -0.048 1.00 0.00 H new ATOM 202 N GLN A 15 -3.985 5.818 2.639 1.00 0.00 N ATOM 203 CA GLN A 15 -2.540 5.923 3.034 1.00 0.00 C ATOM 204 C GLN A 15 -1.718 5.018 2.086 1.00 0.00 C ATOM 205 O GLN A 15 -0.505 5.104 2.033 1.00 0.00 O ATOM 206 CB GLN A 15 -2.366 5.465 4.496 1.00 0.00 C ATOM 207 CG GLN A 15 -3.231 6.354 5.432 1.00 0.00 C ATOM 208 CD GLN A 15 -3.067 5.912 6.897 1.00 0.00 C ATOM 209 OE1 GLN A 15 -3.219 4.753 7.230 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.763 6.807 7.798 1.00 0.00 N ATOM 0 H GLN A 15 -4.612 5.443 3.351 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.195 6.954 2.956 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.660 4.420 4.597 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.317 5.530 4.785 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.937 7.398 5.326 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.279 6.287 5.141 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.634 7.781 7.526 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.655 6.532 8.774 1.00 0.00 H new ATOM 219 N LEU A 16 -2.447 4.188 1.375 1.00 0.00 N ATOM 220 CA LEU A 16 -1.880 3.225 0.387 1.00 0.00 C ATOM 221 C LEU A 16 -2.051 3.899 -0.997 1.00 0.00 C ATOM 222 O LEU A 16 -1.197 3.789 -1.852 1.00 0.00 O ATOM 223 CB LEU A 16 -2.681 1.917 0.541 1.00 0.00 C ATOM 224 CG LEU A 16 -2.114 0.684 -0.213 1.00 0.00 C ATOM 225 CD1 LEU A 16 -0.725 0.241 0.323 1.00 0.00 C ATOM 226 CD2 LEU A 16 -3.135 -0.468 -0.033 1.00 0.00 C ATOM 0 H LEU A 16 -3.463 4.142 1.448 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.826 2.983 0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.743 1.674 1.602 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.699 2.094 0.195 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.970 0.944 -1.262 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.377 -0.625 -0.240 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.013 1.059 0.209 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.809 -0.022 1.377 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.775 -1.358 -0.549 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.253 -0.687 1.028 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.097 -0.171 -0.451 1.00 0.00 H new ATOM 238 N GLU A 17 -3.164 4.578 -1.154 1.00 0.00 N ATOM 239 CA GLU A 17 -3.519 5.313 -2.422 1.00 0.00 C ATOM 240 C GLU A 17 -2.387 6.251 -2.799 1.00 0.00 C ATOM 241 O GLU A 17 -1.952 6.318 -3.930 1.00 0.00 O ATOM 242 CB GLU A 17 -4.810 6.117 -2.193 1.00 0.00 C ATOM 243 CG GLU A 17 -5.394 6.720 -3.490 1.00 0.00 C ATOM 244 CD GLU A 17 -6.935 6.700 -3.425 1.00 0.00 C ATOM 245 OE1 GLU A 17 -7.469 5.599 -3.463 1.00 0.00 O ATOM 246 OE2 GLU A 17 -7.499 7.778 -3.345 1.00 0.00 O ATOM 0 H GLU A 17 -3.873 4.658 -0.425 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.674 4.600 -3.231 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.557 5.469 -1.734 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.608 6.921 -1.486 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.039 7.743 -3.619 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.049 6.152 -4.354 1.00 0.00 H new ATOM 253 N ASN A 18 -1.974 6.944 -1.781 1.00 0.00 N ATOM 254 CA ASN A 18 -0.878 7.943 -1.864 1.00 0.00 C ATOM 255 C ASN A 18 0.525 7.369 -2.152 1.00 0.00 C ATOM 256 O ASN A 18 1.335 8.133 -2.642 1.00 0.00 O ATOM 257 CB ASN A 18 -0.872 8.739 -0.534 1.00 0.00 C ATOM 258 CG ASN A 18 -2.189 9.541 -0.381 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.264 9.059 -0.674 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.188 10.764 0.075 1.00 0.00 N ATOM 0 H ASN A 18 -2.373 6.853 -0.847 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.086 8.574 -2.728 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.755 8.055 0.307 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.020 9.418 -0.513 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.067 11.273 0.172 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.309 11.211 0.334 1.00 0.00 H new ATOM 267 N TYR A 19 0.795 6.110 -1.858 1.00 0.00 N ATOM 268 CA TYR A 19 2.167 5.522 -2.132 1.00 0.00 C ATOM 269 C TYR A 19 2.879 6.158 -3.332 1.00 0.00 C ATOM 270 O TYR A 19 4.001 6.598 -3.197 1.00 0.00 O ATOM 271 CB TYR A 19 2.079 3.994 -2.384 1.00 0.00 C ATOM 272 CG TYR A 19 2.258 3.249 -1.037 1.00 0.00 C ATOM 273 CD1 TYR A 19 1.429 3.539 0.023 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.240 2.289 -0.854 1.00 0.00 C ATOM 275 CE1 TYR A 19 1.563 2.898 1.230 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.377 1.647 0.367 1.00 0.00 C ATOM 277 CZ TYR A 19 2.534 1.953 1.415 1.00 0.00 C ATOM 278 OH TYR A 19 2.637 1.335 2.641 1.00 0.00 O ATOM 0 H TYR A 19 0.128 5.461 -1.440 1.00 0.00 H new ATOM 0 HA TYR A 19 2.749 5.736 -1.236 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.117 3.741 -2.829 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.849 3.684 -3.091 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.658 4.286 -0.097 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.904 2.039 -1.669 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.894 3.143 2.042 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.148 0.903 0.498 1.00 0.00 H new ATOM 0 HH TYR A 19 1.786 0.901 2.861 1.00 0.00 H new ATOM 288 N CYS A 20 2.206 6.176 -4.459 1.00 0.00 N ATOM 289 CA CYS A 20 2.786 6.781 -5.693 1.00 0.00 C ATOM 290 C CYS A 20 2.161 8.180 -5.823 1.00 0.00 C ATOM 291 O CYS A 20 2.875 9.159 -5.748 1.00 0.00 O ATOM 292 CB CYS A 20 2.424 5.900 -6.909 1.00 0.00 C ATOM 293 SG CYS A 20 0.667 5.620 -7.254 1.00 0.00 S ATOM 0 H CYS A 20 1.268 5.791 -4.574 1.00 0.00 H new ATOM 0 HA CYS A 20 3.873 6.851 -5.646 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.872 6.351 -7.795 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.898 4.928 -6.772 1.00 0.00 H new ATOM 298 N ASN A 21 0.860 8.249 -6.005 1.00 0.00 N ATOM 299 CA ASN A 21 0.168 9.574 -6.141 1.00 0.00 C ATOM 300 C ASN A 21 -0.903 9.685 -5.049 1.00 0.00 C ATOM 301 O ASN A 21 -0.812 10.467 -4.124 1.00 0.00 O ATOM 302 CB ASN A 21 -0.504 9.679 -7.518 1.00 0.00 C ATOM 303 CG ASN A 21 0.527 9.441 -8.628 1.00 0.00 C ATOM 304 OD1 ASN A 21 0.377 8.413 -9.417 1.00 0.00 O flip ATOM 305 ND2 ASN A 21 1.472 10.188 -8.783 1.00 0.00 N flip ATOM 0 H ASN A 21 0.244 7.438 -6.065 1.00 0.00 H new ATOM 0 HA ASN A 21 0.898 10.377 -6.039 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.308 8.947 -7.595 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.956 10.664 -7.636 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.592 10.993 -8.168 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.145 10.011 -9.528 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 -15.233 -4.922 7.149 1.00 0.00 N ATOM 314 CA PHE B 1 -13.875 -4.920 6.522 1.00 0.00 C ATOM 315 C PHE B 1 -12.813 -4.364 7.477 1.00 0.00 C ATOM 316 O PHE B 1 -13.059 -3.438 8.228 1.00 0.00 O ATOM 317 CB PHE B 1 -13.893 -4.054 5.228 1.00 0.00 C ATOM 318 CG PHE B 1 -12.482 -3.719 4.696 1.00 0.00 C ATOM 319 CD1 PHE B 1 -11.716 -4.649 4.013 1.00 0.00 C ATOM 320 CD2 PHE B 1 -11.960 -2.451 4.909 1.00 0.00 C ATOM 321 CE1 PHE B 1 -10.454 -4.317 3.556 1.00 0.00 C ATOM 322 CE2 PHE B 1 -10.701 -2.119 4.452 1.00 0.00 C ATOM 323 CZ PHE B 1 -9.949 -3.052 3.774 1.00 0.00 C ATOM 0 H1 PHE B 1 -15.932 -4.570 6.464 1.00 0.00 H new ATOM 0 H2 PHE B 1 -15.483 -5.891 7.432 1.00 0.00 H new ATOM 0 H3 PHE B 1 -15.229 -4.306 7.987 1.00 0.00 H new ATOM 0 HA PHE B 1 -13.620 -5.953 6.284 1.00 0.00 H new ATOM 0 HB2 PHE B 1 -14.450 -4.582 4.454 1.00 0.00 H new ATOM 0 HB3 PHE B 1 -14.428 -3.126 5.428 1.00 0.00 H new ATOM 0 HD1 PHE B 1 -12.107 -5.640 3.836 1.00 0.00 H new ATOM 0 HD2 PHE B 1 -12.546 -1.715 5.439 1.00 0.00 H new ATOM 0 HE1 PHE B 1 -9.862 -5.050 3.027 1.00 0.00 H new ATOM 0 HE2 PHE B 1 -10.306 -1.129 4.626 1.00 0.00 H new ATOM 0 HZ PHE B 1 -8.964 -2.794 3.413 1.00 0.00 H new ATOM 335 N VAL B 2 -11.660 -4.976 7.399 1.00 0.00 N ATOM 336 CA VAL B 2 -10.489 -4.591 8.230 1.00 0.00 C ATOM 337 C VAL B 2 -9.269 -4.720 7.313 1.00 0.00 C ATOM 338 O VAL B 2 -9.378 -5.210 6.204 1.00 0.00 O ATOM 339 CB VAL B 2 -10.388 -5.558 9.445 1.00 0.00 C ATOM 340 CG1 VAL B 2 -11.663 -5.448 10.314 1.00 0.00 C ATOM 341 CG2 VAL B 2 -10.227 -7.021 8.965 1.00 0.00 C ATOM 0 H VAL B 2 -11.480 -5.756 6.767 1.00 0.00 H new ATOM 0 HA VAL B 2 -10.566 -3.578 8.626 1.00 0.00 H new ATOM 0 HB VAL B 2 -9.515 -5.277 10.034 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -11.585 -6.128 11.162 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -11.769 -4.426 10.677 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -12.535 -5.713 9.716 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -10.158 -7.682 9.829 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -11.089 -7.303 8.361 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -9.320 -7.110 8.367 1.00 0.00 H new ATOM 351 N ASN B 3 -8.142 -4.282 7.795 1.00 0.00 N ATOM 352 CA ASN B 3 -6.895 -4.367 6.978 1.00 0.00 C ATOM 353 C ASN B 3 -5.870 -5.191 7.795 1.00 0.00 C ATOM 354 O ASN B 3 -6.104 -5.479 8.954 1.00 0.00 O ATOM 355 CB ASN B 3 -6.509 -2.877 6.677 1.00 0.00 C ATOM 356 CG ASN B 3 -5.414 -2.726 5.599 1.00 0.00 C ATOM 357 OD1 ASN B 3 -4.294 -3.171 5.753 1.00 0.00 O ATOM 358 ND2 ASN B 3 -5.703 -2.097 4.490 1.00 0.00 N ATOM 0 H ASN B 3 -8.027 -3.868 8.720 1.00 0.00 H new ATOM 0 HA ASN B 3 -6.974 -4.882 6.021 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -7.400 -2.338 6.355 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -6.167 -2.406 7.599 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -4.992 -1.985 3.767 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -6.639 -1.718 4.348 1.00 0.00 H new ATOM 365 N GLN B 4 -4.773 -5.551 7.184 1.00 0.00 N ATOM 366 CA GLN B 4 -3.718 -6.358 7.873 1.00 0.00 C ATOM 367 C GLN B 4 -2.333 -5.885 7.404 1.00 0.00 C ATOM 368 O GLN B 4 -2.199 -5.076 6.502 1.00 0.00 O ATOM 369 CB GLN B 4 -3.981 -7.874 7.539 1.00 0.00 C ATOM 370 CG GLN B 4 -2.940 -8.843 8.193 1.00 0.00 C ATOM 371 CD GLN B 4 -2.964 -8.758 9.728 1.00 0.00 C ATOM 372 OE1 GLN B 4 -1.886 -8.386 10.365 1.00 0.00 O flip ATOM 373 NE2 GLN B 4 -3.967 -9.034 10.355 1.00 0.00 N flip ATOM 0 H GLN B 4 -4.557 -5.315 6.215 1.00 0.00 H new ATOM 0 HA GLN B 4 -3.750 -6.230 8.955 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -4.981 -8.145 7.877 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -3.963 -8.009 6.458 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -3.151 -9.866 7.883 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -1.941 -8.600 7.831 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -4.812 -9.325 9.863 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -3.964 -8.975 11.373 1.00 0.00 H new ATOM 382 N HIS B 5 -1.336 -6.427 8.049 1.00 0.00 N ATOM 383 CA HIS B 5 0.074 -6.070 7.705 1.00 0.00 C ATOM 384 C HIS B 5 0.536 -6.672 6.357 1.00 0.00 C ATOM 385 O HIS B 5 0.145 -7.747 5.944 1.00 0.00 O ATOM 386 CB HIS B 5 1.053 -6.575 8.798 1.00 0.00 C ATOM 387 CG HIS B 5 0.815 -5.917 10.150 1.00 0.00 C ATOM 388 ND1 HIS B 5 0.140 -6.386 11.150 1.00 0.00 N ATOM 389 CD2 HIS B 5 1.279 -4.696 10.574 1.00 0.00 C ATOM 390 CE1 HIS B 5 0.181 -5.521 12.119 1.00 0.00 C ATOM 391 NE2 HIS B 5 0.876 -4.466 11.799 1.00 0.00 N ATOM 0 H HIS B 5 -1.436 -7.106 8.804 1.00 0.00 H new ATOM 0 HA HIS B 5 0.090 -4.982 7.633 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.950 -7.655 8.901 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.077 -6.382 8.480 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -0.343 -7.284 11.173 1.00 0.00 H new ATOM 0 HD2 HIS B 5 1.886 -4.025 9.985 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.303 -5.660 13.075 1.00 0.00 H new ATOM 399 N LEU B 6 1.380 -5.882 5.754 1.00 0.00 N ATOM 400 CA LEU B 6 2.036 -6.138 4.437 1.00 0.00 C ATOM 401 C LEU B 6 3.543 -6.206 4.781 1.00 0.00 C ATOM 402 O LEU B 6 3.908 -6.672 5.842 1.00 0.00 O ATOM 403 CB LEU B 6 1.699 -4.944 3.449 1.00 0.00 C ATOM 404 CG LEU B 6 0.168 -4.786 3.145 1.00 0.00 C ATOM 405 CD1 LEU B 6 -0.104 -3.446 2.420 1.00 0.00 C ATOM 406 CD2 LEU B 6 -0.272 -5.865 2.130 1.00 0.00 C ATOM 0 H LEU B 6 1.664 -4.991 6.161 1.00 0.00 H new ATOM 0 HA LEU B 6 1.703 -7.049 3.939 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.073 -4.014 3.877 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.232 -5.100 2.511 1.00 0.00 H new ATOM 0 HG LEU B 6 -0.359 -4.854 4.097 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -1.171 -3.352 2.217 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.219 -2.618 3.052 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.448 -3.422 1.480 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -1.336 -5.754 1.920 1.00 0.00 H new ATOM 0 HD22 LEU B 6 0.295 -5.748 1.206 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -0.086 -6.855 2.547 1.00 0.00 H new ATOM 418 N CYS B 7 4.303 -5.727 3.836 1.00 0.00 N ATOM 419 CA CYS B 7 5.800 -5.596 3.746 1.00 0.00 C ATOM 420 C CYS B 7 6.208 -6.215 2.417 1.00 0.00 C ATOM 421 O CYS B 7 5.435 -6.895 1.787 1.00 0.00 O ATOM 422 CB CYS B 7 6.602 -6.351 4.848 1.00 0.00 C ATOM 423 SG CYS B 7 7.739 -5.265 5.735 1.00 0.00 S ATOM 0 H CYS B 7 3.870 -5.364 2.987 1.00 0.00 H new ATOM 0 HA CYS B 7 6.029 -4.537 3.861 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.906 -6.801 5.556 1.00 0.00 H new ATOM 0 HB3 CYS B 7 7.164 -7.166 4.391 1.00 0.00 H new ATOM 428 N GLY B 8 7.425 -5.970 2.033 1.00 0.00 N ATOM 429 CA GLY B 8 7.996 -6.491 0.749 1.00 0.00 C ATOM 430 C GLY B 8 7.113 -7.123 -0.354 1.00 0.00 C ATOM 431 O GLY B 8 6.637 -6.395 -1.203 1.00 0.00 O ATOM 0 H GLY B 8 8.080 -5.407 2.575 1.00 0.00 H new ATOM 0 HA2 GLY B 8 8.530 -5.662 0.285 1.00 0.00 H new ATOM 0 HA3 GLY B 8 8.742 -7.239 1.019 1.00 0.00 H new ATOM 435 N SER B 9 6.885 -8.416 -0.332 1.00 0.00 N ATOM 436 CA SER B 9 6.045 -9.052 -1.412 1.00 0.00 C ATOM 437 C SER B 9 4.530 -9.086 -1.193 1.00 0.00 C ATOM 438 O SER B 9 3.811 -9.718 -1.942 1.00 0.00 O ATOM 439 CB SER B 9 6.619 -10.494 -1.610 1.00 0.00 C ATOM 440 OG SER B 9 6.009 -11.050 -2.770 1.00 0.00 O ATOM 0 H SER B 9 7.238 -9.058 0.378 1.00 0.00 H new ATOM 0 HA SER B 9 6.125 -8.421 -2.297 1.00 0.00 H new ATOM 0 HB2 SER B 9 7.702 -10.461 -1.727 1.00 0.00 H new ATOM 0 HB3 SER B 9 6.411 -11.111 -0.736 1.00 0.00 H new ATOM 0 HG SER B 9 5.085 -10.730 -2.839 1.00 0.00 H new ATOM 446 N HIS B 10 4.085 -8.413 -0.176 1.00 0.00 N ATOM 447 CA HIS B 10 2.617 -8.360 0.110 1.00 0.00 C ATOM 448 C HIS B 10 2.318 -6.932 -0.268 1.00 0.00 C ATOM 449 O HIS B 10 1.330 -6.639 -0.902 1.00 0.00 O ATOM 450 CB HIS B 10 2.225 -8.451 1.534 1.00 0.00 C ATOM 451 CG HIS B 10 2.306 -9.887 2.061 1.00 0.00 C ATOM 452 ND1 HIS B 10 1.690 -10.909 1.558 1.00 0.00 N ATOM 453 CD2 HIS B 10 3.005 -10.402 3.139 1.00 0.00 C ATOM 454 CE1 HIS B 10 1.973 -11.968 2.256 1.00 0.00 C ATOM 455 NE2 HIS B 10 2.788 -11.697 3.245 1.00 0.00 N ATOM 0 H HIS B 10 4.671 -7.893 0.477 1.00 0.00 H new ATOM 0 HA HIS B 10 2.115 -9.185 -0.395 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.873 -7.809 2.130 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.208 -8.077 1.655 1.00 0.00 H new ATOM 0 HD2 HIS B 10 3.637 -9.825 3.798 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.583 -12.953 2.046 1.00 0.00 H new ATOM 0 HE2 HIS B 10 3.168 -12.341 3.939 1.00 0.00 H new ATOM 463 N LEU B 11 3.209 -6.088 0.186 1.00 0.00 N ATOM 464 CA LEU B 11 3.113 -4.638 -0.087 1.00 0.00 C ATOM 465 C LEU B 11 2.899 -4.496 -1.560 1.00 0.00 C ATOM 466 O LEU B 11 1.891 -3.984 -1.955 1.00 0.00 O ATOM 467 CB LEU B 11 4.402 -3.924 0.269 1.00 0.00 C ATOM 468 CG LEU B 11 4.262 -3.129 1.531 1.00 0.00 C ATOM 469 CD1 LEU B 11 5.602 -2.421 1.783 1.00 0.00 C ATOM 470 CD2 LEU B 11 3.141 -2.050 1.381 1.00 0.00 C ATOM 0 H LEU B 11 4.016 -6.359 0.748 1.00 0.00 H new ATOM 0 HA LEU B 11 2.306 -4.205 0.504 1.00 0.00 H new ATOM 0 HB2 LEU B 11 5.203 -4.654 0.385 1.00 0.00 H new ATOM 0 HB3 LEU B 11 4.690 -3.263 -0.548 1.00 0.00 H new ATOM 0 HG LEU B 11 3.997 -3.790 2.356 1.00 0.00 H new ATOM 0 HD11 LEU B 11 5.536 -1.831 2.697 1.00 0.00 H new ATOM 0 HD12 LEU B 11 6.392 -3.164 1.888 1.00 0.00 H new ATOM 0 HD13 LEU B 11 5.830 -1.765 0.943 1.00 0.00 H new ATOM 0 HD21 LEU B 11 3.055 -1.483 2.308 1.00 0.00 H new ATOM 0 HD22 LEU B 11 3.394 -1.374 0.564 1.00 0.00 H new ATOM 0 HD23 LEU B 11 2.191 -2.540 1.166 1.00 0.00 H new ATOM 482 N VAL B 12 3.873 -4.974 -2.288 1.00 0.00 N ATOM 483 CA VAL B 12 3.884 -4.951 -3.786 1.00 0.00 C ATOM 484 C VAL B 12 2.616 -5.595 -4.407 1.00 0.00 C ATOM 485 O VAL B 12 2.466 -5.543 -5.612 1.00 0.00 O ATOM 486 CB VAL B 12 5.219 -5.675 -4.214 1.00 0.00 C ATOM 487 CG1 VAL B 12 5.270 -6.079 -5.713 1.00 0.00 C ATOM 488 CG2 VAL B 12 6.406 -4.701 -3.967 1.00 0.00 C ATOM 0 H VAL B 12 4.706 -5.402 -1.884 1.00 0.00 H new ATOM 0 HA VAL B 12 3.859 -3.929 -4.164 1.00 0.00 H new ATOM 0 HB VAL B 12 5.274 -6.588 -3.622 1.00 0.00 H new ATOM 0 HG11 VAL B 12 6.219 -6.570 -5.925 1.00 0.00 H new ATOM 0 HG12 VAL B 12 4.450 -6.763 -5.934 1.00 0.00 H new ATOM 0 HG13 VAL B 12 5.176 -5.188 -6.333 1.00 0.00 H new ATOM 0 HG21 VAL B 12 7.339 -5.184 -4.257 1.00 0.00 H new ATOM 0 HG22 VAL B 12 6.265 -3.798 -4.560 1.00 0.00 H new ATOM 0 HG23 VAL B 12 6.447 -4.438 -2.910 1.00 0.00 H new ATOM 498 N GLU B 13 1.723 -6.170 -3.625 1.00 0.00 N ATOM 499 CA GLU B 13 0.500 -6.787 -4.212 1.00 0.00 C ATOM 500 C GLU B 13 -0.581 -5.773 -3.880 1.00 0.00 C ATOM 501 O GLU B 13 -1.468 -5.492 -4.662 1.00 0.00 O ATOM 502 CB GLU B 13 0.225 -8.147 -3.533 1.00 0.00 C ATOM 503 CG GLU B 13 1.369 -9.111 -3.906 1.00 0.00 C ATOM 504 CD GLU B 13 1.114 -10.519 -3.327 1.00 0.00 C ATOM 505 OE1 GLU B 13 1.058 -10.625 -2.110 1.00 0.00 O ATOM 506 OE2 GLU B 13 0.988 -11.419 -4.144 1.00 0.00 O ATOM 0 H GLU B 13 1.796 -6.234 -2.610 1.00 0.00 H new ATOM 0 HA GLU B 13 0.570 -6.991 -5.280 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.166 -8.027 -2.451 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.733 -8.549 -3.861 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.461 -9.171 -4.991 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.315 -8.723 -3.527 1.00 0.00 H new ATOM 513 N ALA B 14 -0.435 -5.233 -2.698 1.00 0.00 N ATOM 514 CA ALA B 14 -1.379 -4.219 -2.178 1.00 0.00 C ATOM 515 C ALA B 14 -1.031 -2.855 -2.792 1.00 0.00 C ATOM 516 O ALA B 14 -1.826 -1.937 -2.804 1.00 0.00 O ATOM 517 CB ALA B 14 -1.245 -4.178 -0.631 1.00 0.00 C ATOM 0 H ALA B 14 0.325 -5.465 -2.058 1.00 0.00 H new ATOM 0 HA ALA B 14 -2.407 -4.467 -2.443 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.933 -3.436 -0.226 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -1.485 -5.158 -0.219 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -0.223 -3.911 -0.361 1.00 0.00 H new ATOM 523 N LEU B 15 0.172 -2.795 -3.292 1.00 0.00 N ATOM 524 CA LEU B 15 0.734 -1.583 -3.929 1.00 0.00 C ATOM 525 C LEU B 15 0.433 -1.635 -5.429 1.00 0.00 C ATOM 526 O LEU B 15 0.365 -0.625 -6.103 1.00 0.00 O ATOM 527 CB LEU B 15 2.220 -1.630 -3.583 1.00 0.00 C ATOM 528 CG LEU B 15 3.040 -0.476 -4.162 1.00 0.00 C ATOM 529 CD1 LEU B 15 2.352 0.881 -3.885 1.00 0.00 C ATOM 530 CD2 LEU B 15 4.416 -0.456 -3.473 1.00 0.00 C ATOM 0 H LEU B 15 0.818 -3.585 -3.280 1.00 0.00 H new ATOM 0 HA LEU B 15 0.310 -0.640 -3.584 1.00 0.00 H new ATOM 0 HB2 LEU B 15 2.328 -1.628 -2.498 1.00 0.00 H new ATOM 0 HB3 LEU B 15 2.635 -2.571 -3.943 1.00 0.00 H new ATOM 0 HG LEU B 15 3.133 -0.622 -5.238 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.954 1.687 -4.306 1.00 0.00 H new ATOM 0 HD12 LEU B 15 1.363 0.888 -4.344 1.00 0.00 H new ATOM 0 HD13 LEU B 15 2.253 1.026 -2.809 1.00 0.00 H new ATOM 0 HD21 LEU B 15 5.013 0.362 -3.876 1.00 0.00 H new ATOM 0 HD22 LEU B 15 4.284 -0.315 -2.400 1.00 0.00 H new ATOM 0 HD23 LEU B 15 4.927 -1.401 -3.654 1.00 0.00 H new ATOM 542 N TYR B 16 0.260 -2.837 -5.906 1.00 0.00 N ATOM 543 CA TYR B 16 -0.050 -3.049 -7.348 1.00 0.00 C ATOM 544 C TYR B 16 -1.526 -2.710 -7.519 1.00 0.00 C ATOM 545 O TYR B 16 -1.918 -2.042 -8.448 1.00 0.00 O ATOM 546 CB TYR B 16 0.202 -4.517 -7.719 1.00 0.00 C ATOM 547 CG TYR B 16 -0.525 -4.818 -9.038 1.00 0.00 C ATOM 548 CD1 TYR B 16 -0.011 -4.372 -10.238 1.00 0.00 C ATOM 549 CD2 TYR B 16 -1.718 -5.530 -9.028 1.00 0.00 C ATOM 550 CE1 TYR B 16 -0.679 -4.633 -11.411 1.00 0.00 C ATOM 551 CE2 TYR B 16 -2.380 -5.787 -10.209 1.00 0.00 C ATOM 552 CZ TYR B 16 -1.863 -5.341 -11.407 1.00 0.00 C ATOM 553 OH TYR B 16 -2.519 -5.596 -12.593 1.00 0.00 O ATOM 0 H TYR B 16 0.321 -3.691 -5.351 1.00 0.00 H new ATOM 0 HA TYR B 16 0.575 -2.429 -7.991 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.271 -4.703 -7.825 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -0.159 -5.175 -6.929 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.916 -3.818 -10.256 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.127 -5.883 -8.093 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.272 -4.280 -12.347 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.308 -6.340 -10.196 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.336 -6.106 -12.412 1.00 0.00 H new ATOM 563 N LEU B 17 -2.298 -3.203 -6.597 1.00 0.00 N ATOM 564 CA LEU B 17 -3.760 -2.971 -6.610 1.00 0.00 C ATOM 565 C LEU B 17 -4.121 -1.501 -6.376 1.00 0.00 C ATOM 566 O LEU B 17 -5.128 -1.029 -6.872 1.00 0.00 O ATOM 567 CB LEU B 17 -4.382 -3.856 -5.514 1.00 0.00 C ATOM 568 CG LEU B 17 -5.938 -3.747 -5.506 1.00 0.00 C ATOM 569 CD1 LEU B 17 -6.551 -4.002 -6.902 1.00 0.00 C ATOM 570 CD2 LEU B 17 -6.439 -4.846 -4.569 1.00 0.00 C ATOM 0 H LEU B 17 -1.966 -3.771 -5.817 1.00 0.00 H new ATOM 0 HA LEU B 17 -4.152 -3.228 -7.594 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -4.090 -4.894 -5.674 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -3.990 -3.561 -4.541 1.00 0.00 H new ATOM 0 HG LEU B 17 -6.226 -2.743 -5.195 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -7.636 -3.915 -6.844 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -6.165 -3.267 -7.609 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -6.285 -5.004 -7.239 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -7.528 -4.817 -4.524 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -6.117 -5.818 -4.943 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -6.030 -4.687 -3.571 1.00 0.00 H new ATOM 582 N VAL B 18 -3.285 -0.822 -5.635 1.00 0.00 N ATOM 583 CA VAL B 18 -3.559 0.617 -5.338 1.00 0.00 C ATOM 584 C VAL B 18 -2.999 1.629 -6.357 1.00 0.00 C ATOM 585 O VAL B 18 -3.653 2.584 -6.729 1.00 0.00 O ATOM 586 CB VAL B 18 -2.984 0.901 -3.930 1.00 0.00 C ATOM 587 CG1 VAL B 18 -1.473 1.238 -3.963 1.00 0.00 C ATOM 588 CG2 VAL B 18 -3.774 2.028 -3.287 1.00 0.00 C ATOM 0 H VAL B 18 -2.430 -1.197 -5.225 1.00 0.00 H new ATOM 0 HA VAL B 18 -4.638 0.761 -5.397 1.00 0.00 H new ATOM 0 HB VAL B 18 -3.082 -0.007 -3.335 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.121 1.429 -2.949 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -0.922 0.398 -4.387 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.311 2.125 -4.576 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -3.373 2.233 -2.294 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.695 2.924 -3.902 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -4.821 1.736 -3.203 1.00 0.00 H new ATOM 598 N CYS B 19 -1.786 1.350 -6.744 1.00 0.00 N ATOM 599 CA CYS B 19 -1.011 2.183 -7.724 1.00 0.00 C ATOM 600 C CYS B 19 -0.757 1.263 -8.913 1.00 0.00 C ATOM 601 O CYS B 19 0.336 1.062 -9.402 1.00 0.00 O ATOM 602 CB CYS B 19 0.284 2.655 -7.008 1.00 0.00 C ATOM 603 SG CYS B 19 0.143 4.136 -5.984 1.00 0.00 S ATOM 0 H CYS B 19 -1.270 0.538 -6.406 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.520 3.081 -8.075 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.644 1.839 -6.381 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.047 2.835 -7.766 1.00 0.00 H new ATOM 608 N GLY B 20 -1.864 0.743 -9.355 1.00 0.00 N ATOM 609 CA GLY B 20 -1.873 -0.202 -10.501 1.00 0.00 C ATOM 610 C GLY B 20 -2.044 0.396 -11.890 1.00 0.00 C ATOM 611 O GLY B 20 -1.518 -0.137 -12.847 1.00 0.00 O ATOM 0 H GLY B 20 -2.784 0.938 -8.960 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -0.937 -0.761 -10.486 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.677 -0.921 -10.341 1.00 0.00 H new ATOM 615 N GLU B 21 -2.773 1.475 -11.967 1.00 0.00 N ATOM 616 CA GLU B 21 -3.011 2.154 -13.285 1.00 0.00 C ATOM 617 C GLU B 21 -2.431 3.574 -13.160 1.00 0.00 C ATOM 618 O GLU B 21 -2.788 4.507 -13.853 1.00 0.00 O ATOM 619 CB GLU B 21 -4.541 2.132 -13.506 1.00 0.00 C ATOM 620 CG GLU B 21 -4.970 2.295 -14.986 1.00 0.00 C ATOM 621 CD GLU B 21 -4.738 3.704 -15.559 1.00 0.00 C ATOM 622 OE1 GLU B 21 -5.351 4.618 -15.032 1.00 0.00 O ATOM 623 OE2 GLU B 21 -3.962 3.800 -16.495 1.00 0.00 O ATOM 0 H GLU B 21 -3.221 1.924 -11.168 1.00 0.00 H new ATOM 0 HA GLU B 21 -2.535 1.676 -14.141 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -4.939 1.191 -13.125 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -4.994 2.930 -12.918 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -4.423 1.574 -15.593 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -6.028 2.049 -15.075 1.00 0.00 H new ATOM 630 N ARG B 22 -1.516 3.655 -12.236 1.00 0.00 N ATOM 631 CA ARG B 22 -0.792 4.905 -11.899 1.00 0.00 C ATOM 632 C ARG B 22 0.685 4.523 -11.982 1.00 0.00 C ATOM 633 O ARG B 22 1.493 5.181 -12.605 1.00 0.00 O ATOM 634 CB ARG B 22 -1.202 5.333 -10.459 1.00 0.00 C ATOM 635 CG ARG B 22 -2.746 5.432 -10.319 1.00 0.00 C ATOM 636 CD ARG B 22 -3.318 6.538 -11.232 1.00 0.00 C ATOM 637 NE ARG B 22 -2.781 7.851 -10.781 1.00 0.00 N ATOM 638 CZ ARG B 22 -3.604 8.758 -10.341 1.00 0.00 C ATOM 639 NH1 ARG B 22 -4.126 8.624 -9.151 1.00 0.00 N ATOM 640 NH2 ARG B 22 -3.869 9.773 -11.110 1.00 0.00 N ATOM 0 H ARG B 22 -1.228 2.856 -11.671 1.00 0.00 H new ATOM 0 HA ARG B 22 -1.013 5.744 -12.559 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.815 4.612 -9.739 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.750 6.296 -10.221 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -3.199 4.474 -10.575 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -3.007 5.641 -9.282 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -3.041 6.352 -12.270 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -4.407 6.539 -11.188 1.00 0.00 H new ATOM 0 HE ARG B 22 -1.779 8.038 -10.816 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -3.887 7.815 -8.578 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -4.772 9.328 -8.795 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -3.436 9.842 -12.031 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -4.510 10.500 -10.792 1.00 0.00 H new ATOM 654 N GLY B 23 0.944 3.427 -11.315 1.00 0.00 N ATOM 655 CA GLY B 23 2.313 2.833 -11.228 1.00 0.00 C ATOM 656 C GLY B 23 2.988 3.286 -9.932 1.00 0.00 C ATOM 657 O GLY B 23 2.541 4.227 -9.306 1.00 0.00 O ATOM 0 H GLY B 23 0.234 2.900 -10.807 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.251 1.745 -11.256 1.00 0.00 H new ATOM 0 HA3 GLY B 23 2.909 3.141 -12.087 1.00 0.00 H new ATOM 661 N PHE B 24 4.040 2.597 -9.569 1.00 0.00 N ATOM 662 CA PHE B 24 4.801 2.926 -8.329 1.00 0.00 C ATOM 663 C PHE B 24 6.269 2.519 -8.463 1.00 0.00 C ATOM 664 O PHE B 24 6.708 2.000 -9.475 1.00 0.00 O ATOM 665 CB PHE B 24 4.171 2.185 -7.115 1.00 0.00 C ATOM 666 CG PHE B 24 4.129 0.668 -7.406 1.00 0.00 C ATOM 667 CD1 PHE B 24 5.201 -0.155 -7.099 1.00 0.00 C ATOM 668 CD2 PHE B 24 3.014 0.108 -7.999 1.00 0.00 C ATOM 669 CE1 PHE B 24 5.162 -1.504 -7.378 1.00 0.00 C ATOM 670 CE2 PHE B 24 2.976 -1.244 -8.281 1.00 0.00 C ATOM 671 CZ PHE B 24 4.048 -2.050 -7.971 1.00 0.00 C ATOM 0 H PHE B 24 4.410 1.804 -10.093 1.00 0.00 H new ATOM 0 HA PHE B 24 4.751 4.004 -8.174 1.00 0.00 H new ATOM 0 HB2 PHE B 24 4.754 2.378 -6.214 1.00 0.00 H new ATOM 0 HB3 PHE B 24 3.164 2.559 -6.929 1.00 0.00 H new ATOM 0 HD1 PHE B 24 6.080 0.267 -6.634 1.00 0.00 H new ATOM 0 HD2 PHE B 24 2.167 0.731 -8.244 1.00 0.00 H new ATOM 0 HE1 PHE B 24 6.005 -2.132 -7.131 1.00 0.00 H new ATOM 0 HE2 PHE B 24 2.100 -1.671 -8.747 1.00 0.00 H new ATOM 0 HZ PHE B 24 4.014 -3.106 -8.193 1.00 0.00 H new ATOM 681 N PHE B 25 6.972 2.796 -7.398 1.00 0.00 N ATOM 682 CA PHE B 25 8.429 2.478 -7.306 1.00 0.00 C ATOM 683 C PHE B 25 8.744 1.884 -5.931 1.00 0.00 C ATOM 684 O PHE B 25 7.883 1.543 -5.146 1.00 0.00 O ATOM 685 CB PHE B 25 9.211 3.770 -7.537 1.00 0.00 C ATOM 686 CG PHE B 25 8.998 4.208 -8.993 1.00 0.00 C ATOM 687 CD1 PHE B 25 9.523 3.459 -10.034 1.00 0.00 C ATOM 688 CD2 PHE B 25 8.280 5.350 -9.288 1.00 0.00 C ATOM 689 CE1 PHE B 25 9.331 3.847 -11.348 1.00 0.00 C ATOM 690 CE2 PHE B 25 8.089 5.738 -10.601 1.00 0.00 C ATOM 691 CZ PHE B 25 8.612 4.987 -11.632 1.00 0.00 C ATOM 0 H PHE B 25 6.587 3.242 -6.565 1.00 0.00 H new ATOM 0 HA PHE B 25 8.712 1.742 -8.059 1.00 0.00 H new ATOM 0 HB2 PHE B 25 8.871 4.547 -6.853 1.00 0.00 H new ATOM 0 HB3 PHE B 25 10.271 3.613 -7.339 1.00 0.00 H new ATOM 0 HD1 PHE B 25 10.087 2.564 -9.818 1.00 0.00 H new ATOM 0 HD2 PHE B 25 7.865 5.944 -8.487 1.00 0.00 H new ATOM 0 HE1 PHE B 25 9.745 3.256 -12.151 1.00 0.00 H new ATOM 0 HE2 PHE B 25 7.527 6.634 -10.820 1.00 0.00 H new ATOM 0 HZ PHE B 25 8.459 5.291 -12.657 1.00 0.00 H new TER 701 PHE B 25