USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=9 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 : amide:sc= 0.406 K(o=0.88,f=-0.88) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.473 K(o=0.88,f=-2.9!) USER MOD Single : A 5 GLN : amide:sc= 0.0664 X(o=0.066,f=-0.02) USER MOD Single : A 8 THR OG1 : rot -32:sc= 0.0146 USER MOD Single : A 9 SER OG : rot 180:sc=-0.00777 USER MOD Single : A 12 SER OG : rot -170:sc= -0.13 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0536 X(o=-0.054,f=-0.33) USER MOD Single : A 18 ASN : amide:sc= -0.109 X(o=-0.11,f=0) USER MOD Single : A 19 TYR OH : rot 17:sc= -0.4 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0801 X(o=-0.08,f=-0.056) USER MOD Single : B 5 HIS : no HD1:sc= -2.84 K(o=-2.8,f=-6.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0406 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 2.616 2.935 -5.690 1.00 25.00 N ATOM 30 CA VAL A 3 3.581 2.791 -6.780 1.00 25.00 C ATOM 31 C VAL A 3 3.880 1.318 -7.005 1.00 25.00 C ATOM 32 O VAL A 3 3.900 0.843 -8.127 1.00 25.00 O ATOM 33 CB VAL A 3 4.898 3.552 -6.467 1.00 25.00 C ATOM 34 CG1 VAL A 3 5.901 3.411 -7.625 1.00 25.00 C ATOM 35 CG2 VAL A 3 4.594 5.036 -6.205 1.00 25.00 C ATOM 0 HA VAL A 3 3.146 3.221 -7.682 1.00 25.00 H new ATOM 0 HB VAL A 3 5.346 3.115 -5.575 1.00 25.00 H new ATOM 0 HG11 VAL A 3 6.815 3.952 -7.382 1.00 25.00 H new ATOM 0 HG12 VAL A 3 6.133 2.357 -7.779 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.466 3.823 -8.535 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.522 5.564 -5.986 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.127 5.473 -7.088 1.00 25.00 H new ATOM 0 HG23 VAL A 3 3.917 5.124 -5.355 1.00 25.00 H new ATOM 45 N GLU A 4 4.068 0.585 -5.920 1.00 25.00 N ATOM 46 CA GLU A 4 4.358 -0.836 -5.994 1.00 25.00 C ATOM 47 C GLU A 4 3.173 -1.598 -6.585 1.00 25.00 C ATOM 48 O GLU A 4 3.368 -2.510 -7.374 1.00 25.00 O ATOM 49 CB GLU A 4 4.743 -1.339 -4.593 1.00 25.00 C ATOM 50 CG GLU A 4 4.574 -2.838 -4.355 1.00 25.00 C ATOM 51 CD GLU A 4 3.197 -3.192 -3.862 1.00 25.00 C ATOM 52 OE1 GLU A 4 2.555 -2.496 -3.098 1.00 25.00 O ATOM 53 OE2 GLU A 4 2.748 -4.306 -4.336 1.00 25.00 O ATOM 0 H GLU A 4 4.024 0.955 -4.971 1.00 25.00 H new ATOM 0 HA GLU A 4 5.200 -1.013 -6.663 1.00 25.00 H new ATOM 0 HB2 GLU A 4 5.784 -1.076 -4.407 1.00 25.00 H new ATOM 0 HB3 GLU A 4 4.142 -0.804 -3.858 1.00 25.00 H new ATOM 0 HG2 GLU A 4 4.773 -3.375 -5.283 1.00 25.00 H new ATOM 0 HG3 GLU A 4 5.314 -3.173 -3.628 1.00 25.00 H new ATOM 61 N GLN A 5 1.954 -1.201 -6.248 1.00 25.00 N ATOM 62 CA GLN A 5 0.760 -1.849 -6.800 1.00 25.00 C ATOM 63 C GLN A 5 0.709 -1.694 -8.320 1.00 25.00 C ATOM 64 O GLN A 5 0.461 -2.658 -9.036 1.00 25.00 O ATOM 65 CB GLN A 5 -0.505 -1.243 -6.184 1.00 25.00 C ATOM 66 CG GLN A 5 -0.712 -1.607 -4.717 1.00 25.00 C ATOM 67 CD GLN A 5 -1.108 -3.055 -4.539 1.00 25.00 C ATOM 68 OE1 GLN A 5 -2.122 -3.488 -5.047 1.00 25.00 O ATOM 69 NE2 GLN A 5 -0.309 -3.804 -3.827 1.00 25.00 N ATOM 0 H GLN A 5 1.760 -0.438 -5.599 1.00 25.00 H new ATOM 0 HA GLN A 5 0.811 -2.910 -6.556 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.459 -0.158 -6.276 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.371 -1.575 -6.757 1.00 25.00 H new ATOM 0 HG2 GLN A 5 0.206 -1.412 -4.163 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.484 -0.966 -4.291 1.00 25.00 H new ATOM 0 HE21 GLN A 5 0.534 -3.403 -3.416 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -0.528 -4.790 -3.682 1.00 25.00 H new ATOM 78 N CYS A 6 0.975 -0.492 -8.813 1.00 25.00 N ATOM 79 CA CYS A 6 0.953 -0.243 -10.257 1.00 25.00 C ATOM 80 C CYS A 6 2.163 -0.864 -10.955 1.00 25.00 C ATOM 81 O CYS A 6 2.116 -1.171 -12.145 1.00 25.00 O ATOM 82 CB CYS A 6 0.931 1.260 -10.534 1.00 25.00 C ATOM 83 SG CYS A 6 -0.645 2.074 -10.110 1.00 25.00 S ATOM 0 H CYS A 6 1.207 0.322 -8.244 1.00 25.00 H new ATOM 0 HA CYS A 6 0.050 -0.707 -10.653 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.735 1.734 -9.971 1.00 25.00 H new ATOM 0 HB3 CYS A 6 1.141 1.427 -11.591 1.00 25.00 H new ATOM 88 N CYS A 7 3.249 -1.026 -10.217 1.00 25.00 N ATOM 89 CA CYS A 7 4.470 -1.590 -10.771 1.00 25.00 C ATOM 90 C CYS A 7 4.344 -3.106 -10.956 1.00 25.00 C ATOM 91 O CYS A 7 4.698 -3.641 -12.001 1.00 25.00 O ATOM 92 CB CYS A 7 5.648 -1.287 -9.834 1.00 25.00 C ATOM 93 SG CYS A 7 7.288 -1.625 -10.554 1.00 25.00 S ATOM 0 H CYS A 7 3.310 -0.774 -9.230 1.00 25.00 H new ATOM 0 HA CYS A 7 4.643 -1.137 -11.747 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.603 -0.238 -9.540 1.00 25.00 H new ATOM 0 HB3 CYS A 7 5.535 -1.878 -8.925 1.00 25.00 H new ATOM 98 N THR A 8 3.864 -3.797 -9.926 1.00 25.00 N ATOM 99 CA THR A 8 3.824 -5.263 -9.938 1.00 25.00 C ATOM 100 C THR A 8 2.557 -5.833 -10.575 1.00 25.00 C ATOM 101 O THR A 8 2.526 -6.995 -10.976 1.00 25.00 O ATOM 102 CB THR A 8 3.988 -5.838 -8.497 1.00 25.00 C ATOM 103 OG1 THR A 8 4.382 -7.208 -8.571 1.00 25.00 O ATOM 104 CG2 THR A 8 2.700 -5.757 -7.683 1.00 25.00 C ATOM 0 H THR A 8 3.498 -3.371 -9.074 1.00 25.00 H new ATOM 0 HA THR A 8 4.664 -5.574 -10.559 1.00 25.00 H new ATOM 0 HB THR A 8 4.746 -5.232 -8.000 1.00 25.00 H new ATOM 0 HG1 THR A 8 3.986 -7.620 -9.367 1.00 25.00 H new ATOM 0 HG21 THR A 8 2.871 -6.171 -6.689 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.391 -4.716 -7.594 1.00 25.00 H new ATOM 0 HG23 THR A 8 1.917 -6.327 -8.183 1.00 25.00 H new ATOM 112 N SER A 9 1.506 -5.034 -10.672 1.00 25.00 N ATOM 113 CA SER A 9 0.255 -5.493 -11.263 1.00 25.00 C ATOM 114 C SER A 9 -0.367 -4.339 -12.023 1.00 25.00 C ATOM 115 O SER A 9 0.231 -3.285 -12.114 1.00 25.00 O ATOM 116 CB SER A 9 -0.691 -6.010 -10.180 1.00 25.00 C ATOM 117 OG SER A 9 -0.104 -7.112 -9.508 1.00 25.00 O ATOM 0 H SER A 9 1.492 -4.066 -10.350 1.00 25.00 H new ATOM 0 HA SER A 9 0.447 -6.319 -11.948 1.00 25.00 H new ATOM 0 HB2 SER A 9 -0.911 -5.215 -9.468 1.00 25.00 H new ATOM 0 HB3 SER A 9 -1.639 -6.309 -10.627 1.00 25.00 H new ATOM 0 HG SER A 9 -0.716 -7.436 -8.815 1.00 25.00 H new ATOM 123 N ILE A 10 -1.500 -4.551 -12.670 1.00 25.00 N ATOM 124 CA ILE A 10 -2.102 -3.488 -13.473 1.00 25.00 C ATOM 125 C ILE A 10 -3.145 -2.783 -12.625 1.00 25.00 C ATOM 126 O ILE A 10 -4.209 -3.328 -12.342 1.00 25.00 O ATOM 127 CB ILE A 10 -2.739 -4.022 -14.789 1.00 25.00 C ATOM 128 CG1 ILE A 10 -1.646 -4.584 -15.714 1.00 25.00 C ATOM 129 CG2 ILE A 10 -3.446 -2.883 -15.549 1.00 25.00 C ATOM 130 CD1 ILE A 10 -1.717 -6.084 -15.967 1.00 25.00 C ATOM 0 H ILE A 10 -2.017 -5.430 -12.660 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.317 -2.794 -13.774 1.00 25.00 H new ATOM 0 HB ILE A 10 -3.455 -4.798 -14.519 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -1.703 -4.067 -16.672 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -0.673 -4.350 -15.283 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -3.885 -3.275 -16.466 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -4.231 -2.460 -14.923 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -2.722 -2.107 -15.797 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -0.904 -6.380 -16.630 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -1.626 -6.617 -15.021 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -2.672 -6.330 -16.432 1.00 25.00 H new ATOM 142 N CYS A 11 -2.831 -1.565 -12.220 1.00 25.00 N ATOM 143 CA CYS A 11 -3.783 -0.745 -11.497 1.00 25.00 C ATOM 144 C CYS A 11 -4.660 -0.073 -12.561 1.00 25.00 C ATOM 145 O CYS A 11 -4.195 0.222 -13.663 1.00 25.00 O ATOM 146 CB CYS A 11 -3.045 0.272 -10.617 1.00 25.00 C ATOM 147 SG CYS A 11 -1.936 1.395 -11.527 1.00 25.00 S ATOM 0 H CYS A 11 -1.925 -1.124 -12.380 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.403 -1.332 -10.819 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.781 0.868 -10.077 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.462 -0.268 -9.871 1.00 25.00 H new ATOM 152 N SER A 12 -5.941 0.095 -12.268 1.00 25.00 N ATOM 153 CA SER A 12 -6.877 0.656 -13.240 1.00 25.00 C ATOM 154 C SER A 12 -6.746 2.172 -13.280 1.00 25.00 C ATOM 155 O SER A 12 -6.112 2.767 -12.416 1.00 25.00 O ATOM 156 CB SER A 12 -8.309 0.274 -12.866 1.00 25.00 C ATOM 157 OG SER A 12 -8.678 0.879 -11.640 1.00 25.00 O ATOM 0 H SER A 12 -6.358 -0.147 -11.369 1.00 25.00 H new ATOM 0 HA SER A 12 -6.643 0.252 -14.225 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.993 0.588 -13.654 1.00 25.00 H new ATOM 0 HB3 SER A 12 -8.393 -0.810 -12.784 1.00 25.00 H new ATOM 0 HG SER A 12 -9.530 0.505 -11.334 1.00 25.00 H new ATOM 163 N LEU A 13 -7.388 2.807 -14.253 1.00 25.00 N ATOM 164 CA LEU A 13 -7.353 4.267 -14.367 1.00 25.00 C ATOM 165 C LEU A 13 -7.944 4.945 -13.126 1.00 25.00 C ATOM 166 O LEU A 13 -7.547 6.041 -12.769 1.00 25.00 O ATOM 167 CB LEU A 13 -8.082 4.722 -15.641 1.00 25.00 C ATOM 168 CG LEU A 13 -9.612 4.550 -15.691 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.323 5.854 -15.328 1.00 25.00 C ATOM 170 CD2 LEU A 13 -10.039 4.102 -17.085 1.00 25.00 C ATOM 0 H LEU A 13 -7.938 2.340 -14.974 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.309 4.572 -14.436 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.858 5.777 -15.797 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.656 4.178 -16.484 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.893 3.790 -14.962 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.402 5.704 -15.371 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -10.038 6.155 -14.320 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.036 6.633 -16.034 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -11.122 3.982 -17.113 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.738 4.852 -17.816 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.563 3.151 -17.323 1.00 25.00 H new ATOM 182 N TYR A 14 -8.865 4.276 -12.450 1.00 25.00 N ATOM 183 CA TYR A 14 -9.475 4.833 -11.246 1.00 25.00 C ATOM 184 C TYR A 14 -8.455 4.854 -10.116 1.00 25.00 C ATOM 185 O TYR A 14 -8.354 5.817 -9.371 1.00 25.00 O ATOM 186 CB TYR A 14 -10.687 3.994 -10.854 1.00 25.00 C ATOM 187 CG TYR A 14 -11.600 3.722 -12.029 1.00 25.00 C ATOM 188 CD1 TYR A 14 -12.477 4.715 -12.510 1.00 25.00 C ATOM 189 CD2 TYR A 14 -11.581 2.470 -12.678 1.00 25.00 C ATOM 190 CE1 TYR A 14 -13.320 4.463 -13.626 1.00 25.00 C ATOM 191 CE2 TYR A 14 -12.415 2.220 -13.800 1.00 25.00 C ATOM 192 CZ TYR A 14 -13.275 3.219 -14.263 1.00 25.00 C ATOM 193 OH TYR A 14 -14.074 2.972 -15.348 1.00 25.00 O ATOM 0 H TYR A 14 -9.207 3.351 -12.710 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.801 5.855 -11.440 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -10.350 3.047 -10.432 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.246 4.510 -10.074 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.509 5.679 -12.025 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.924 1.692 -12.317 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.993 5.230 -13.981 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -12.385 1.260 -14.294 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.916 2.060 -15.669 1.00 25.00 H new ATOM 203 N GLN A 15 -7.648 3.804 -10.038 1.00 25.00 N ATOM 204 CA GLN A 15 -6.591 3.729 -9.035 1.00 25.00 C ATOM 205 C GLN A 15 -5.529 4.769 -9.356 1.00 25.00 C ATOM 206 O GLN A 15 -4.990 5.415 -8.468 1.00 25.00 O ATOM 207 CB GLN A 15 -5.966 2.336 -9.015 1.00 25.00 C ATOM 208 CG GLN A 15 -6.945 1.213 -8.675 1.00 25.00 C ATOM 209 CD GLN A 15 -7.513 1.324 -7.271 1.00 25.00 C ATOM 210 OE1 GLN A 15 -8.439 2.073 -7.030 1.00 25.00 O ATOM 211 NE2 GLN A 15 -6.966 0.573 -6.353 1.00 25.00 N ATOM 0 H GLN A 15 -7.704 2.994 -10.655 1.00 25.00 H new ATOM 0 HA GLN A 15 -7.017 3.926 -8.051 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -5.525 2.134 -9.991 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.153 2.326 -8.289 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.764 1.223 -9.394 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -6.439 0.253 -8.781 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -6.190 -0.043 -6.594 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -7.315 0.603 -5.395 1.00 25.00 H new ATOM 220 N LEU A 16 -5.268 4.955 -10.640 1.00 25.00 N ATOM 221 CA LEU A 16 -4.331 5.978 -11.100 1.00 25.00 C ATOM 222 C LEU A 16 -4.787 7.390 -10.703 1.00 25.00 C ATOM 223 O LEU A 16 -3.965 8.219 -10.371 1.00 25.00 O ATOM 224 CB LEU A 16 -4.099 5.873 -12.615 1.00 25.00 C ATOM 225 CG LEU A 16 -3.222 4.693 -13.075 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.210 4.561 -14.589 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.783 4.844 -12.587 1.00 25.00 C ATOM 0 H LEU A 16 -5.693 4.409 -11.390 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.379 5.795 -10.601 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -5.068 5.796 -13.108 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.639 6.800 -12.959 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.661 3.796 -12.639 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.581 3.718 -14.876 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.226 4.394 -14.948 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.815 5.476 -15.031 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.192 3.995 -12.929 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.359 5.766 -12.985 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.770 4.880 -11.498 1.00 25.00 H new ATOM 239 N GLU A 17 -6.081 7.678 -10.719 1.00 25.00 N ATOM 240 CA GLU A 17 -6.550 9.016 -10.317 1.00 25.00 C ATOM 241 C GLU A 17 -6.271 9.371 -8.847 1.00 25.00 C ATOM 242 O GLU A 17 -6.293 10.534 -8.490 1.00 25.00 O ATOM 243 CB GLU A 17 -8.038 9.201 -10.619 1.00 25.00 C ATOM 244 CG GLU A 17 -8.293 9.411 -12.104 1.00 25.00 C ATOM 245 CD GLU A 17 -9.656 9.965 -12.397 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.549 10.007 -11.605 1.00 25.00 O ATOM 247 OE2 GLU A 17 -9.763 10.434 -13.605 1.00 25.00 O ATOM 0 H GLU A 17 -6.816 7.028 -10.997 1.00 25.00 H new ATOM 0 HA GLU A 17 -5.962 9.707 -10.921 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.590 8.326 -10.276 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.418 10.056 -10.061 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -7.539 10.089 -12.503 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.175 8.461 -12.624 1.00 25.00 H new ATOM 255 N ASN A 18 -5.921 8.394 -8.019 1.00 25.00 N ATOM 256 CA ASN A 18 -5.496 8.677 -6.633 1.00 25.00 C ATOM 257 C ASN A 18 -4.196 9.491 -6.603 1.00 25.00 C ATOM 258 O ASN A 18 -3.912 10.175 -5.635 1.00 25.00 O ATOM 259 CB ASN A 18 -5.314 7.394 -5.822 1.00 25.00 C ATOM 260 CG ASN A 18 -6.621 6.748 -5.458 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.309 7.185 -4.558 1.00 25.00 O ATOM 262 ND2 ASN A 18 -6.963 5.703 -6.151 1.00 25.00 N ATOM 0 H ASN A 18 -5.919 7.405 -8.269 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.293 9.264 -6.177 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.712 6.689 -6.395 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.759 7.620 -4.911 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.837 5.219 -5.946 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.357 5.367 -6.900 1.00 25.00 H new ATOM 269 N TYR A 19 -3.381 9.358 -7.643 1.00 25.00 N ATOM 270 CA TYR A 19 -2.120 10.103 -7.747 1.00 25.00 C ATOM 271 C TYR A 19 -2.368 11.589 -8.045 1.00 25.00 C ATOM 272 O TYR A 19 -1.435 12.388 -8.008 1.00 25.00 O ATOM 273 CB TYR A 19 -1.287 9.551 -8.895 1.00 25.00 C ATOM 274 CG TYR A 19 -0.632 8.216 -8.649 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.306 7.011 -8.925 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.696 8.149 -8.187 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.666 5.772 -8.772 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.340 6.903 -8.023 1.00 25.00 C ATOM 279 CZ TYR A 19 0.651 5.727 -8.330 1.00 25.00 C ATOM 280 OH TYR A 19 1.266 4.516 -8.199 1.00 25.00 O ATOM 0 H TYR A 19 -3.567 8.740 -8.432 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.605 9.997 -6.792 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.926 9.464 -9.774 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.510 10.276 -9.137 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.332 7.041 -9.260 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.228 9.060 -7.956 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.194 4.857 -8.997 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.357 6.859 -7.663 1.00 25.00 H new ATOM 0 HH TYR A 19 0.760 3.837 -8.692 1.00 25.00 H new ATOM 290 N CYS A 20 -3.595 11.951 -8.401 1.00 25.00 N ATOM 291 CA CYS A 20 -3.918 13.348 -8.694 1.00 25.00 C ATOM 292 C CYS A 20 -3.811 14.147 -7.399 1.00 25.00 C ATOM 293 O CYS A 20 -4.148 13.667 -6.324 1.00 25.00 O ATOM 294 CB CYS A 20 -5.332 13.485 -9.264 1.00 25.00 C ATOM 295 SG CYS A 20 -5.554 12.747 -10.919 1.00 25.00 S ATOM 0 H CYS A 20 -4.379 11.305 -8.494 1.00 25.00 H new ATOM 0 HA CYS A 20 -3.219 13.725 -9.441 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -6.035 13.018 -8.574 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -5.589 14.543 -9.314 1.00 25.00 H new ATOM 300 N ASN A 21 -3.323 15.383 -7.498 1.00 25.00 N ATOM 301 CA ASN A 21 -3.146 16.215 -6.297 1.00 25.00 C ATOM 302 C ASN A 21 -4.468 16.646 -5.655 1.00 25.00 C ATOM 303 O ASN A 21 -4.626 16.822 -4.469 1.00 25.00 O ATOM 304 CB ASN A 21 -2.258 17.438 -6.569 1.00 25.00 C ATOM 305 CG ASN A 21 -1.775 17.998 -5.261 1.00 25.00 C ATOM 306 OD1 ASN A 21 -1.106 17.373 -4.479 1.00 25.00 O ATOM 307 ND2 ASN A 21 -2.115 19.252 -4.999 1.00 25.00 N ATOM 308 OXT ASN A 21 -5.429 16.878 -6.492 1.00 25.00 O ATOM 0 H ASN A 21 -3.047 15.827 -8.374 1.00 25.00 H new ATOM 0 HA ASN A 21 -2.638 15.573 -5.578 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -1.410 17.155 -7.193 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -2.819 18.195 -7.118 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -1.810 19.692 -4.131 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -2.682 19.777 -5.665 1.00 25.00 H new ATOM 317 N PHE B 1 -9.266 1.202 -21.872 1.00 25.00 N ATOM 318 CA PHE B 1 -7.905 1.314 -21.274 1.00 25.00 C ATOM 319 C PHE B 1 -7.143 0.016 -21.476 1.00 25.00 C ATOM 320 O PHE B 1 -7.657 -1.040 -21.144 1.00 25.00 O ATOM 321 CB PHE B 1 -8.032 1.624 -19.776 1.00 25.00 C ATOM 322 CG PHE B 1 -6.763 2.141 -19.152 1.00 25.00 C ATOM 323 CD1 PHE B 1 -6.494 3.525 -19.129 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.833 1.256 -18.572 1.00 25.00 C ATOM 325 CE1 PHE B 1 -5.305 4.024 -18.539 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.639 1.745 -17.978 1.00 25.00 C ATOM 327 CZ PHE B 1 -4.377 3.131 -17.967 1.00 25.00 C ATOM 0 H1 PHE B 1 -9.782 2.094 -21.730 1.00 25.00 H new ATOM 0 H2 PHE B 1 -9.183 1.008 -22.890 1.00 25.00 H new ATOM 0 H3 PHE B 1 -9.784 0.426 -21.413 1.00 25.00 H new ATOM 0 HA PHE B 1 -7.358 2.120 -21.763 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -8.822 2.361 -19.633 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -8.341 0.719 -19.252 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -7.202 4.213 -19.566 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -6.030 0.194 -18.579 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -5.111 5.086 -18.528 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -3.933 1.057 -17.536 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.468 3.507 -17.521 1.00 25.00 H new ATOM 339 N VAL B 2 -5.950 0.074 -22.053 1.00 25.00 N ATOM 340 CA VAL B 2 -5.169 -1.139 -22.305 1.00 25.00 C ATOM 341 C VAL B 2 -4.399 -1.471 -21.029 1.00 25.00 C ATOM 342 O VAL B 2 -3.946 -0.573 -20.323 1.00 25.00 O ATOM 343 CB VAL B 2 -4.204 -0.958 -23.537 1.00 25.00 C ATOM 344 CG1 VAL B 2 -3.092 0.070 -23.251 1.00 25.00 C ATOM 345 CG2 VAL B 2 -3.590 -2.301 -23.956 1.00 25.00 C ATOM 0 H VAL B 2 -5.501 0.939 -22.355 1.00 25.00 H new ATOM 0 HA VAL B 2 -5.833 -1.965 -22.562 1.00 25.00 H new ATOM 0 HB VAL B 2 -4.807 -0.575 -24.360 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -2.449 0.164 -24.126 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -3.540 1.037 -23.024 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -2.499 -0.263 -22.400 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -2.928 -2.148 -24.808 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -3.021 -2.716 -23.124 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -4.385 -2.994 -24.233 1.00 25.00 H new ATOM 355 N ASN B 3 -4.275 -2.749 -20.707 1.00 25.00 N ATOM 356 CA ASN B 3 -3.525 -3.131 -19.519 1.00 25.00 C ATOM 357 C ASN B 3 -2.039 -3.099 -19.807 1.00 25.00 C ATOM 358 O ASN B 3 -1.575 -3.595 -20.824 1.00 25.00 O ATOM 359 CB ASN B 3 -3.897 -4.521 -18.983 1.00 25.00 C ATOM 360 CG ASN B 3 -3.535 -5.643 -19.925 1.00 25.00 C ATOM 361 OD1 ASN B 3 -2.480 -6.235 -19.808 1.00 25.00 O ATOM 362 ND2 ASN B 3 -4.431 -5.977 -20.813 1.00 25.00 N ATOM 0 H ASN B 3 -4.673 -3.524 -21.237 1.00 25.00 H new ATOM 0 HA ASN B 3 -3.787 -2.404 -18.750 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -3.394 -4.681 -18.029 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -4.969 -4.552 -18.788 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -4.258 -6.761 -21.442 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -5.304 -5.454 -20.878 1.00 25.00 H new ATOM 369 N GLN B 4 -1.306 -2.534 -18.871 1.00 25.00 N ATOM 370 CA GLN B 4 0.139 -2.600 -18.859 1.00 25.00 C ATOM 371 C GLN B 4 0.514 -2.290 -17.426 1.00 25.00 C ATOM 372 O GLN B 4 -0.184 -1.533 -16.757 1.00 25.00 O ATOM 373 CB GLN B 4 0.774 -1.583 -19.824 1.00 25.00 C ATOM 374 CG GLN B 4 0.265 -0.155 -19.659 1.00 25.00 C ATOM 375 CD GLN B 4 0.914 0.803 -20.633 1.00 25.00 C ATOM 376 OE1 GLN B 4 2.032 1.266 -20.423 1.00 25.00 O ATOM 377 NE2 GLN B 4 0.220 1.108 -21.700 1.00 25.00 N ATOM 0 H GLN B 4 -1.701 -2.011 -18.090 1.00 25.00 H new ATOM 0 HA GLN B 4 0.500 -3.573 -19.192 1.00 25.00 H new ATOM 0 HB2 GLN B 4 1.854 -1.590 -19.680 1.00 25.00 H new ATOM 0 HB3 GLN B 4 0.587 -1.906 -20.848 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.815 -0.138 -19.802 1.00 25.00 H new ATOM 0 HG3 GLN B 4 0.457 0.181 -18.640 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -0.706 0.703 -21.839 1.00 25.00 H new ATOM 0 HE22 GLN B 4 0.605 1.751 -22.392 1.00 25.00 H new ATOM 386 N HIS B 5 1.598 -2.863 -16.948 1.00 25.00 N ATOM 387 CA HIS B 5 2.132 -2.475 -15.645 1.00 25.00 C ATOM 388 C HIS B 5 2.737 -1.084 -15.789 1.00 25.00 C ATOM 389 O HIS B 5 3.338 -0.767 -16.816 1.00 25.00 O ATOM 390 CB HIS B 5 3.172 -3.483 -15.161 1.00 25.00 C ATOM 391 CG HIS B 5 2.610 -4.855 -14.975 1.00 25.00 C ATOM 392 ND1 HIS B 5 1.479 -5.108 -14.225 1.00 25.00 N ATOM 393 CD2 HIS B 5 2.982 -6.067 -15.450 1.00 25.00 C ATOM 394 CE1 HIS B 5 1.197 -6.403 -14.295 1.00 25.00 C ATOM 395 NE2 HIS B 5 2.099 -6.997 -15.011 1.00 25.00 N ATOM 0 H HIS B 5 2.126 -3.591 -17.429 1.00 25.00 H new ATOM 0 HA HIS B 5 1.338 -2.461 -14.899 1.00 25.00 H new ATOM 0 HB2 HIS B 5 3.991 -3.526 -15.879 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.594 -3.138 -14.217 1.00 25.00 H new ATOM 0 HD2 HIS B 5 3.841 -6.261 -16.076 1.00 25.00 H new ATOM 0 HE1 HIS B 5 0.350 -6.885 -13.829 1.00 25.00 H new ATOM 0 HE2 HIS B 5 2.138 -7.996 -15.211 1.00 25.00 H new ATOM 404 N LEU B 6 2.549 -0.248 -14.781 1.00 25.00 N ATOM 405 CA LEU B 6 3.020 1.130 -14.808 1.00 25.00 C ATOM 406 C LEU B 6 4.061 1.336 -13.724 1.00 25.00 C ATOM 407 O LEU B 6 3.736 1.428 -12.544 1.00 25.00 O ATOM 408 CB LEU B 6 1.853 2.092 -14.561 1.00 25.00 C ATOM 409 CG LEU B 6 0.932 2.550 -15.706 1.00 25.00 C ATOM 410 CD1 LEU B 6 1.543 2.405 -17.097 1.00 25.00 C ATOM 411 CD2 LEU B 6 -0.396 1.829 -15.655 1.00 25.00 C ATOM 0 H LEU B 6 2.066 -0.504 -13.920 1.00 25.00 H new ATOM 0 HA LEU B 6 3.456 1.330 -15.787 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.216 1.630 -13.807 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.274 2.992 -14.114 1.00 25.00 H new ATOM 0 HG LEU B 6 0.784 3.617 -15.542 1.00 25.00 H new ATOM 0 HD11 LEU B 6 0.829 2.750 -17.846 1.00 25.00 H new ATOM 0 HD12 LEU B 6 2.452 3.004 -17.159 1.00 25.00 H new ATOM 0 HD13 LEU B 6 1.785 1.358 -17.281 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -1.028 2.171 -16.475 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -0.231 0.756 -15.748 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -0.888 2.040 -14.706 1.00 25.00 H new ATOM 423 N CYS B 7 5.315 1.421 -14.129 1.00 25.00 N ATOM 424 CA CYS B 7 6.410 1.610 -13.191 1.00 25.00 C ATOM 425 C CYS B 7 7.401 2.587 -13.802 1.00 25.00 C ATOM 426 O CYS B 7 7.488 2.692 -15.028 1.00 25.00 O ATOM 427 CB CYS B 7 7.083 0.265 -12.909 1.00 25.00 C ATOM 428 SG CYS B 7 7.884 0.177 -11.278 1.00 25.00 S ATOM 0 H CYS B 7 5.603 1.362 -15.106 1.00 25.00 H new ATOM 0 HA CYS B 7 6.039 2.010 -12.247 1.00 25.00 H new ATOM 0 HB2 CYS B 7 6.337 -0.527 -12.981 1.00 25.00 H new ATOM 0 HB3 CYS B 7 7.828 0.072 -13.681 1.00 25.00 H new ATOM 433 N GLY B 8 8.130 3.315 -12.967 1.00 25.00 N ATOM 434 CA GLY B 8 9.091 4.281 -13.472 1.00 25.00 C ATOM 435 C GLY B 8 8.410 5.340 -14.317 1.00 25.00 C ATOM 436 O GLY B 8 7.297 5.769 -14.018 1.00 25.00 O ATOM 0 H GLY B 8 8.075 3.256 -11.950 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.608 4.755 -12.637 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.848 3.769 -14.066 1.00 25.00 H new ATOM 440 N SER B 9 9.055 5.727 -15.408 1.00 25.00 N ATOM 441 CA SER B 9 8.508 6.736 -16.311 1.00 25.00 C ATOM 442 C SER B 9 7.155 6.352 -16.907 1.00 25.00 C ATOM 443 O SER B 9 6.338 7.219 -17.174 1.00 25.00 O ATOM 444 CB SER B 9 9.503 6.981 -17.441 1.00 25.00 C ATOM 445 OG SER B 9 10.824 6.949 -16.927 1.00 25.00 O ATOM 0 H SER B 9 9.962 5.357 -15.692 1.00 25.00 H new ATOM 0 HA SER B 9 8.345 7.637 -15.720 1.00 25.00 H new ATOM 0 HB2 SER B 9 9.384 6.222 -18.214 1.00 25.00 H new ATOM 0 HB3 SER B 9 9.307 7.946 -17.909 1.00 25.00 H new ATOM 0 HG SER B 9 11.462 7.105 -17.654 1.00 25.00 H new ATOM 451 N HIS B 10 6.893 5.059 -17.080 1.00 25.00 N ATOM 452 CA HIS B 10 5.610 4.620 -17.643 1.00 25.00 C ATOM 453 C HIS B 10 4.451 5.043 -16.756 1.00 25.00 C ATOM 454 O HIS B 10 3.385 5.384 -17.252 1.00 25.00 O ATOM 455 CB HIS B 10 5.578 3.100 -17.837 1.00 25.00 C ATOM 456 CG HIS B 10 5.780 2.675 -19.258 1.00 25.00 C ATOM 457 ND1 HIS B 10 4.750 2.213 -20.086 1.00 25.00 N ATOM 458 CD2 HIS B 10 6.891 2.635 -20.036 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.257 1.933 -21.279 1.00 25.00 C ATOM 460 NE2 HIS B 10 6.541 2.182 -21.271 1.00 25.00 N ATOM 0 H HIS B 10 7.537 4.304 -16.844 1.00 25.00 H new ATOM 0 HA HIS B 10 5.506 5.100 -18.616 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.351 2.646 -17.217 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.621 2.717 -17.484 1.00 25.00 H new ATOM 0 HD1 HIS B 10 3.772 2.109 -19.816 1.00 25.00 H new ATOM 0 HD2 HIS B 10 7.887 2.916 -19.727 1.00 25.00 H new ATOM 0 HE1 HIS B 10 4.698 1.559 -22.124 1.00 25.00 H new ATOM 469 N LEU B 11 4.663 5.041 -15.449 1.00 25.00 N ATOM 470 CA LEU B 11 3.623 5.454 -14.514 1.00 25.00 C ATOM 471 C LEU B 11 3.328 6.932 -14.698 1.00 25.00 C ATOM 472 O LEU B 11 2.180 7.334 -14.792 1.00 25.00 O ATOM 473 CB LEU B 11 4.070 5.171 -13.074 1.00 25.00 C ATOM 474 CG LEU B 11 3.112 5.552 -11.932 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.750 4.891 -12.047 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.759 5.138 -10.621 1.00 25.00 C ATOM 0 H LEU B 11 5.540 4.760 -15.011 1.00 25.00 H new ATOM 0 HA LEU B 11 2.714 4.886 -14.712 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.279 4.104 -12.993 1.00 25.00 H new ATOM 0 HB3 LEU B 11 5.012 5.694 -12.908 1.00 25.00 H new ATOM 0 HG LEU B 11 2.942 6.627 -11.982 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.123 5.202 -11.211 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.279 5.189 -12.984 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.869 3.808 -12.029 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.100 5.397 -9.792 1.00 25.00 H new ATOM 0 HD22 LEU B 11 3.932 4.062 -10.625 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.710 5.658 -10.504 1.00 25.00 H new ATOM 488 N VAL B 12 4.376 7.729 -14.799 1.00 25.00 N ATOM 489 CA VAL B 12 4.233 9.173 -14.966 1.00 25.00 C ATOM 490 C VAL B 12 3.549 9.502 -16.295 1.00 25.00 C ATOM 491 O VAL B 12 2.658 10.343 -16.356 1.00 25.00 O ATOM 492 CB VAL B 12 5.632 9.850 -14.908 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.513 11.358 -15.052 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.332 9.500 -13.581 1.00 25.00 C ATOM 0 H VAL B 12 5.342 7.403 -14.769 1.00 25.00 H new ATOM 0 HA VAL B 12 3.611 9.555 -14.156 1.00 25.00 H new ATOM 0 HB VAL B 12 6.229 9.474 -15.739 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.505 11.807 -15.008 1.00 25.00 H new ATOM 0 HG12 VAL B 12 5.049 11.597 -16.009 1.00 25.00 H new ATOM 0 HG13 VAL B 12 4.900 11.754 -14.242 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.311 9.978 -13.549 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.727 9.854 -12.746 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.454 8.419 -13.508 1.00 25.00 H new ATOM 504 N GLU B 13 3.941 8.805 -17.351 1.00 25.00 N ATOM 505 CA GLU B 13 3.366 9.027 -18.677 1.00 25.00 C ATOM 506 C GLU B 13 1.879 8.694 -18.681 1.00 25.00 C ATOM 507 O GLU B 13 1.086 9.358 -19.339 1.00 25.00 O ATOM 508 CB GLU B 13 4.082 8.150 -19.710 1.00 25.00 C ATOM 509 CG GLU B 13 5.506 8.604 -20.031 1.00 25.00 C ATOM 510 CD GLU B 13 6.273 7.574 -20.813 1.00 25.00 C ATOM 511 OE1 GLU B 13 6.548 6.478 -20.388 1.00 25.00 O ATOM 512 OE2 GLU B 13 6.606 7.970 -22.001 1.00 25.00 O ATOM 0 H GLU B 13 4.656 8.079 -17.319 1.00 25.00 H new ATOM 0 HA GLU B 13 3.495 10.078 -18.934 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.113 7.125 -19.342 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.498 8.141 -20.631 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.469 9.534 -20.599 1.00 25.00 H new ATOM 0 HG3 GLU B 13 6.034 8.819 -19.102 1.00 25.00 H new ATOM 520 N ALA B 14 1.500 7.669 -17.934 1.00 25.00 N ATOM 521 CA ALA B 14 0.104 7.266 -17.867 1.00 25.00 C ATOM 522 C ALA B 14 -0.696 8.297 -17.079 1.00 25.00 C ATOM 523 O ALA B 14 -1.824 8.625 -17.432 1.00 25.00 O ATOM 524 CB ALA B 14 -0.004 5.903 -17.213 1.00 25.00 C ATOM 0 H ALA B 14 2.134 7.104 -17.369 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.303 7.205 -18.876 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.051 5.605 -17.165 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.555 5.173 -17.799 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.407 5.950 -16.204 1.00 25.00 H new ATOM 530 N LEU B 15 -0.109 8.794 -16.003 1.00 25.00 N ATOM 531 CA LEU B 15 -0.790 9.742 -15.131 1.00 25.00 C ATOM 532 C LEU B 15 -1.125 11.048 -15.824 1.00 25.00 C ATOM 533 O LEU B 15 -2.177 11.622 -15.557 1.00 25.00 O ATOM 534 CB LEU B 15 0.057 10.015 -13.890 1.00 25.00 C ATOM 535 CG LEU B 15 0.049 8.895 -12.837 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.055 9.175 -11.734 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.339 8.741 -12.275 1.00 25.00 C ATOM 0 H LEU B 15 0.839 8.558 -15.710 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.736 9.282 -14.844 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.086 10.191 -14.203 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.296 10.934 -13.423 1.00 25.00 H new ATOM 0 HG LEU B 15 0.342 7.960 -13.315 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.028 8.367 -11.003 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.055 9.244 -12.162 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.805 10.116 -11.244 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.343 7.947 -11.529 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.649 9.677 -11.811 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.031 8.488 -13.078 1.00 25.00 H new ATOM 549 N TYR B 16 -0.294 11.478 -16.761 1.00 25.00 N ATOM 550 CA TYR B 16 -0.600 12.682 -17.538 1.00 25.00 C ATOM 551 C TYR B 16 -1.928 12.519 -18.264 1.00 25.00 C ATOM 552 O TYR B 16 -2.745 13.428 -18.285 1.00 25.00 O ATOM 553 CB TYR B 16 0.496 12.967 -18.569 1.00 25.00 C ATOM 554 CG TYR B 16 1.646 13.780 -18.019 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.477 15.147 -17.718 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.911 13.197 -17.806 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.552 15.918 -17.200 1.00 25.00 C ATOM 558 CE2 TYR B 16 3.993 13.972 -17.299 1.00 25.00 C ATOM 559 CZ TYR B 16 3.796 15.324 -16.996 1.00 25.00 C ATOM 560 OH TYR B 16 4.831 16.074 -16.497 1.00 25.00 O ATOM 0 H TYR B 16 0.586 11.023 -17.004 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.659 13.518 -16.841 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.880 12.021 -18.950 1.00 25.00 H new ATOM 0 HB3 TYR B 16 0.059 13.497 -19.415 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.517 15.614 -17.883 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.062 12.151 -18.030 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.405 16.962 -16.965 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.961 13.518 -17.149 1.00 25.00 H new ATOM 0 HH TYR B 16 5.630 15.513 -16.412 1.00 25.00 H new ATOM 570 N LEU B 17 -2.156 11.353 -18.847 1.00 25.00 N ATOM 571 CA LEU B 17 -3.405 11.100 -19.558 1.00 25.00 C ATOM 572 C LEU B 17 -4.601 10.944 -18.625 1.00 25.00 C ATOM 573 O LEU B 17 -5.682 11.452 -18.888 1.00 25.00 O ATOM 574 CB LEU B 17 -3.293 9.820 -20.377 1.00 25.00 C ATOM 575 CG LEU B 17 -2.200 9.763 -21.457 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.118 8.338 -22.006 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.472 10.748 -22.593 1.00 25.00 C ATOM 0 H LEU B 17 -1.501 10.571 -18.844 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.569 11.970 -20.194 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.128 8.992 -19.687 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.254 9.645 -20.861 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.251 10.047 -21.002 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.345 8.287 -22.773 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.872 7.650 -21.197 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.078 8.059 -22.440 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.677 10.676 -23.335 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.427 10.509 -23.061 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.506 11.762 -22.195 1.00 25.00 H new ATOM 589 N VAL B 18 -4.415 10.168 -17.566 1.00 25.00 N ATOM 590 CA VAL B 18 -5.516 9.812 -16.666 1.00 25.00 C ATOM 591 C VAL B 18 -5.985 11.010 -15.855 1.00 25.00 C ATOM 592 O VAL B 18 -7.187 11.200 -15.616 1.00 25.00 O ATOM 593 CB VAL B 18 -5.072 8.679 -15.698 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.132 8.402 -14.654 1.00 25.00 C ATOM 595 CG2 VAL B 18 -4.794 7.410 -16.479 1.00 25.00 C ATOM 0 H VAL B 18 -3.513 9.770 -17.304 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.346 9.468 -17.283 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.165 9.009 -15.192 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.792 7.605 -13.993 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.313 9.305 -14.071 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.056 8.096 -15.145 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.484 6.621 -15.793 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.698 7.100 -17.003 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.000 7.595 -17.203 1.00 25.00 H new ATOM 605 N CYS B 19 -5.039 11.820 -15.417 1.00 25.00 N ATOM 606 CA CYS B 19 -5.376 12.989 -14.622 1.00 25.00 C ATOM 607 C CYS B 19 -5.652 14.208 -15.505 1.00 25.00 C ATOM 608 O CYS B 19 -6.366 15.129 -15.095 1.00 25.00 O ATOM 609 CB CYS B 19 -4.263 13.303 -13.626 1.00 25.00 C ATOM 610 SG CYS B 19 -4.896 14.200 -12.177 1.00 25.00 S ATOM 0 H CYS B 19 -4.043 11.694 -15.595 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.288 12.758 -14.071 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.791 12.375 -13.303 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -3.493 13.899 -14.116 1.00 25.00 H new ATOM 615 N GLY B 20 -5.111 14.223 -16.716 1.00 25.00 N ATOM 616 CA GLY B 20 -5.286 15.380 -17.575 1.00 25.00 C ATOM 617 C GLY B 20 -4.590 16.604 -17.002 1.00 25.00 C ATOM 618 O GLY B 20 -3.607 16.501 -16.269 1.00 25.00 O ATOM 0 H GLY B 20 -4.560 13.464 -17.117 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.888 15.163 -18.566 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.349 15.587 -17.697 1.00 25.00 H new ATOM 622 N GLU B 21 -5.130 17.775 -17.312 1.00 25.00 N ATOM 623 CA GLU B 21 -4.561 19.053 -16.864 1.00 25.00 C ATOM 624 C GLU B 21 -4.664 19.306 -15.352 1.00 25.00 C ATOM 625 O GLU B 21 -4.134 20.292 -14.858 1.00 25.00 O ATOM 626 CB GLU B 21 -5.269 20.204 -17.593 1.00 25.00 C ATOM 627 CG GLU B 21 -5.038 20.219 -19.102 1.00 25.00 C ATOM 628 CD GLU B 21 -5.749 21.356 -19.778 1.00 25.00 C ATOM 629 OE1 GLU B 21 -6.935 21.502 -19.760 1.00 25.00 O ATOM 630 OE2 GLU B 21 -4.961 22.175 -20.376 1.00 25.00 O ATOM 0 H GLU B 21 -5.972 17.873 -17.879 1.00 25.00 H new ATOM 0 HA GLU B 21 -3.498 19.002 -17.101 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -6.340 20.138 -17.400 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -4.927 21.150 -17.174 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -3.969 20.292 -19.303 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -5.379 19.276 -19.529 1.00 25.00 H new ATOM 638 N ARG B 22 -5.356 18.436 -14.622 1.00 25.00 N ATOM 639 CA ARG B 22 -5.545 18.621 -13.172 1.00 25.00 C ATOM 640 C ARG B 22 -4.240 18.503 -12.385 1.00 25.00 C ATOM 641 O ARG B 22 -4.127 19.043 -11.290 1.00 25.00 O ATOM 642 CB ARG B 22 -6.546 17.595 -12.638 1.00 25.00 C ATOM 643 CG ARG B 22 -7.975 17.827 -13.119 1.00 25.00 C ATOM 644 CD ARG B 22 -8.913 16.718 -12.655 1.00 25.00 C ATOM 645 NE ARG B 22 -8.661 15.460 -13.378 1.00 25.00 N ATOM 646 CZ ARG B 22 -9.341 14.330 -13.223 1.00 25.00 C ATOM 647 NH1 ARG B 22 -10.323 14.213 -12.362 1.00 25.00 N ATOM 648 NH2 ARG B 22 -9.034 13.301 -13.956 1.00 25.00 N ATOM 0 H ARG B 22 -5.796 17.598 -15.001 1.00 25.00 H new ATOM 0 HA ARG B 22 -5.925 19.633 -13.033 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -6.227 16.598 -12.941 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -6.530 17.618 -11.548 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -8.333 18.786 -12.746 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -7.988 17.883 -14.207 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -8.785 16.556 -11.585 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -9.947 17.026 -12.809 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.899 15.456 -14.056 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -10.589 15.008 -11.781 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -10.821 13.327 -12.273 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.279 13.368 -14.639 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -9.548 12.426 -13.848 1.00 25.00 H new ATOM 662 N GLY B 23 -3.263 17.809 -12.949 1.00 25.00 N ATOM 663 CA GLY B 23 -1.974 17.653 -12.290 1.00 25.00 C ATOM 664 C GLY B 23 -1.963 16.523 -11.280 1.00 25.00 C ATOM 665 O GLY B 23 -2.990 16.137 -10.729 1.00 25.00 O ATOM 0 H GLY B 23 -3.336 17.347 -13.856 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -1.207 17.469 -13.042 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.712 18.585 -11.789 1.00 25.00 H new ATOM 669 N PHE B 24 -0.790 15.953 -11.064 1.00 25.00 N ATOM 670 CA PHE B 24 -0.647 14.777 -10.219 1.00 25.00 C ATOM 671 C PHE B 24 0.739 14.784 -9.599 1.00 25.00 C ATOM 672 O PHE B 24 1.569 15.622 -9.950 1.00 25.00 O ATOM 673 CB PHE B 24 -0.841 13.515 -11.069 1.00 25.00 C ATOM 674 CG PHE B 24 0.208 13.337 -12.118 1.00 25.00 C ATOM 675 CD1 PHE B 24 1.394 12.651 -11.815 1.00 25.00 C ATOM 676 CD2 PHE B 24 0.029 13.857 -13.409 1.00 25.00 C ATOM 677 CE1 PHE B 24 2.395 12.483 -12.777 1.00 25.00 C ATOM 678 CE2 PHE B 24 1.029 13.697 -14.391 1.00 25.00 C ATOM 679 CZ PHE B 24 2.214 13.002 -14.079 1.00 25.00 C ATOM 0 H PHE B 24 0.085 16.288 -11.466 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.396 14.788 -9.428 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.842 12.643 -10.415 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.819 13.556 -11.548 1.00 25.00 H new ATOM 0 HD1 PHE B 24 1.536 12.247 -10.824 1.00 25.00 H new ATOM 0 HD2 PHE B 24 -0.882 14.384 -13.653 1.00 25.00 H new ATOM 0 HE1 PHE B 24 3.305 11.958 -12.525 1.00 25.00 H new ATOM 0 HE2 PHE B 24 0.886 14.107 -15.380 1.00 25.00 H new ATOM 0 HZ PHE B 24 2.979 12.867 -14.829 1.00 25.00 H new ATOM 689 N PHE B 25 0.994 13.840 -8.709 1.00 25.00 N ATOM 690 CA PHE B 25 2.288 13.711 -8.055 1.00 25.00 C ATOM 691 C PHE B 25 2.797 12.287 -8.233 1.00 25.00 C ATOM 692 O PHE B 25 2.043 11.377 -8.575 1.00 25.00 O ATOM 693 CB PHE B 25 2.171 14.055 -6.561 1.00 25.00 C ATOM 694 CG PHE B 25 1.155 13.219 -5.819 1.00 25.00 C ATOM 695 CD1 PHE B 25 1.471 11.913 -5.392 1.00 25.00 C ATOM 696 CD2 PHE B 25 -0.125 13.737 -5.539 1.00 25.00 C ATOM 697 CE1 PHE B 25 0.515 11.122 -4.709 1.00 25.00 C ATOM 698 CE2 PHE B 25 -1.088 12.955 -4.855 1.00 25.00 C ATOM 699 CZ PHE B 25 -0.768 11.645 -4.446 1.00 25.00 C ATOM 0 H PHE B 25 0.311 13.141 -8.418 1.00 25.00 H new ATOM 0 HA PHE B 25 2.993 14.407 -8.508 1.00 25.00 H new ATOM 0 HB2 PHE B 25 3.146 13.926 -6.091 1.00 25.00 H new ATOM 0 HB3 PHE B 25 1.905 15.107 -6.460 1.00 25.00 H new ATOM 0 HD1 PHE B 25 2.454 11.511 -5.588 1.00 25.00 H new ATOM 0 HD2 PHE B 25 -0.375 14.741 -5.849 1.00 25.00 H new ATOM 0 HE1 PHE B 25 0.768 10.121 -4.391 1.00 25.00 H new ATOM 0 HE2 PHE B 25 -2.066 13.362 -4.647 1.00 25.00 H new ATOM 0 HZ PHE B 25 -1.503 11.043 -3.933 1.00 25.00 H new ATOM 709 N TYR B 26 4.080 12.093 -7.984 1.00 25.00 N ATOM 710 CA TYR B 26 4.704 10.780 -8.063 1.00 25.00 C ATOM 711 C TYR B 26 5.746 10.730 -6.960 1.00 25.00 C ATOM 712 O TYR B 26 6.408 11.725 -6.692 1.00 25.00 O ATOM 713 CB TYR B 26 5.361 10.581 -9.432 1.00 25.00 C ATOM 714 CG TYR B 26 6.250 9.358 -9.488 1.00 25.00 C ATOM 715 CD1 TYR B 26 5.741 8.077 -9.182 1.00 25.00 C ATOM 716 CD2 TYR B 26 7.614 9.475 -9.823 1.00 25.00 C ATOM 717 CE1 TYR B 26 6.587 6.941 -9.199 1.00 25.00 C ATOM 718 CE2 TYR B 26 8.454 8.331 -9.861 1.00 25.00 C ATOM 719 CZ TYR B 26 7.932 7.076 -9.543 1.00 25.00 C ATOM 720 OH TYR B 26 8.746 5.973 -9.571 1.00 25.00 O ATOM 0 H TYR B 26 4.721 12.841 -7.721 1.00 25.00 H new ATOM 0 HA TYR B 26 3.967 9.987 -7.942 1.00 25.00 H new ATOM 0 HB2 TYR B 26 4.585 10.494 -10.192 1.00 25.00 H new ATOM 0 HB3 TYR B 26 5.951 11.464 -9.678 1.00 25.00 H new ATOM 0 HD1 TYR B 26 4.696 7.962 -8.933 1.00 25.00 H new ATOM 0 HD2 TYR B 26 8.025 10.447 -10.054 1.00 25.00 H new ATOM 0 HE1 TYR B 26 6.190 5.969 -8.945 1.00 25.00 H new ATOM 0 HE2 TYR B 26 9.494 8.431 -10.135 1.00 25.00 H new ATOM 0 HH TYR B 26 9.652 6.242 -9.831 1.00 25.00 H new