USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 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= 0.0998 X(o=0.22,f=-0.2) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.121 K(o=0.22,f=-0.94) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 15:sc= 1.21 USER MOD Single : A 12 SER OG : rot -170:sc=-0.00468 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0173 K(o=-0.017,f=-2.8!) USER MOD Single : A 18 ASN : amide:sc= 0.291 X(o=0.29,f=-0.0011) USER MOD Single : A 19 TYR OH : rot 13:sc= 0.776 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.0089) USER MOD Single : B 1 PHE N :NH3+ -110:sc= 0.113 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0178 K(o=-0.018,f=-1.1) USER MOD Single : B 5 HIS : no HD1:sc= -2.35 K(o=-2.3,f=-6.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.187 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 2.598 2.991 -5.503 1.00 25.00 N ATOM 30 CA VAL A 3 3.603 2.884 -6.557 1.00 25.00 C ATOM 31 C VAL A 3 3.953 1.421 -6.793 1.00 25.00 C ATOM 32 O VAL A 3 4.035 0.975 -7.925 1.00 25.00 O ATOM 33 CB VAL A 3 4.889 3.679 -6.203 1.00 25.00 C ATOM 34 CG1 VAL A 3 5.909 3.601 -7.357 1.00 25.00 C ATOM 35 CG2 VAL A 3 4.532 5.147 -5.909 1.00 25.00 C ATOM 0 HA VAL A 3 3.180 3.313 -7.465 1.00 25.00 H new ATOM 0 HB VAL A 3 5.340 3.236 -5.315 1.00 25.00 H new ATOM 0 HG11 VAL A 3 6.804 4.164 -7.091 1.00 25.00 H new ATOM 0 HG12 VAL A 3 6.176 2.560 -7.537 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.470 4.024 -8.260 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.438 5.699 -5.661 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.065 5.591 -6.788 1.00 25.00 H new ATOM 0 HG23 VAL A 3 3.839 5.192 -5.069 1.00 25.00 H new ATOM 45 N GLU A 4 4.116 0.657 -5.722 1.00 25.00 N ATOM 46 CA GLU A 4 4.430 -0.764 -5.855 1.00 25.00 C ATOM 47 C GLU A 4 3.269 -1.498 -6.484 1.00 25.00 C ATOM 48 O GLU A 4 3.468 -2.337 -7.343 1.00 25.00 O ATOM 49 CB GLU A 4 4.727 -1.405 -4.499 1.00 25.00 C ATOM 50 CG GLU A 4 6.064 -1.004 -3.918 1.00 25.00 C ATOM 51 CD GLU A 4 6.059 0.393 -3.355 1.00 25.00 C ATOM 52 OE1 GLU A 4 5.099 0.906 -2.822 1.00 25.00 O ATOM 53 OE2 GLU A 4 7.169 1.020 -3.529 1.00 25.00 O ATOM 0 H GLU A 4 4.038 0.989 -4.761 1.00 25.00 H new ATOM 0 HA GLU A 4 5.316 -0.840 -6.485 1.00 25.00 H new ATOM 0 HB2 GLU A 4 3.939 -1.132 -3.797 1.00 25.00 H new ATOM 0 HB3 GLU A 4 4.697 -2.489 -4.605 1.00 25.00 H new ATOM 0 HG2 GLU A 4 6.339 -1.707 -3.132 1.00 25.00 H new ATOM 0 HG3 GLU A 4 6.828 -1.076 -4.692 1.00 25.00 H new ATOM 61 N GLN A 5 2.059 -1.170 -6.059 1.00 25.00 N ATOM 62 CA GLN A 5 0.859 -1.831 -6.566 1.00 25.00 C ATOM 63 C GLN A 5 0.731 -1.647 -8.080 1.00 25.00 C ATOM 64 O GLN A 5 0.374 -2.581 -8.786 1.00 25.00 O ATOM 65 CB GLN A 5 -0.375 -1.284 -5.841 1.00 25.00 C ATOM 66 CG GLN A 5 -0.426 -1.699 -4.359 1.00 25.00 C ATOM 67 CD GLN A 5 -1.187 -0.714 -3.490 1.00 25.00 C ATOM 68 OE1 GLN A 5 -0.675 -0.247 -2.474 1.00 25.00 O ATOM 69 NE2 GLN A 5 -2.390 -0.387 -3.880 1.00 25.00 N ATOM 0 H GLN A 5 1.878 -0.448 -5.362 1.00 25.00 H new ATOM 0 HA GLN A 5 0.937 -2.901 -6.372 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.379 -0.196 -5.910 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.274 -1.639 -6.345 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -0.893 -2.681 -4.279 1.00 25.00 H new ATOM 0 HG3 GLN A 5 0.591 -1.798 -3.980 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.780 -0.796 -4.729 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -2.940 0.278 -3.336 1.00 25.00 H new ATOM 78 N CYS A 6 1.081 -0.478 -8.591 1.00 25.00 N ATOM 79 CA CYS A 6 1.024 -0.257 -10.035 1.00 25.00 C ATOM 80 C CYS A 6 2.251 -0.819 -10.746 1.00 25.00 C ATOM 81 O CYS A 6 2.187 -1.177 -11.916 1.00 25.00 O ATOM 82 CB CYS A 6 0.881 1.236 -10.339 1.00 25.00 C ATOM 83 SG CYS A 6 -0.579 2.005 -9.556 1.00 25.00 S ATOM 0 H CYS A 6 1.402 0.321 -8.044 1.00 25.00 H new ATOM 0 HA CYS A 6 0.150 -0.788 -10.411 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.779 1.754 -10.002 1.00 25.00 H new ATOM 0 HB3 CYS A 6 0.819 1.374 -11.418 1.00 25.00 H new ATOM 88 N CYS A 7 3.366 -0.900 -10.038 1.00 25.00 N ATOM 89 CA CYS A 7 4.607 -1.396 -10.615 1.00 25.00 C ATOM 90 C CYS A 7 4.531 -2.907 -10.837 1.00 25.00 C ATOM 91 O CYS A 7 4.805 -3.404 -11.925 1.00 25.00 O ATOM 92 CB CYS A 7 5.779 -1.070 -9.676 1.00 25.00 C ATOM 93 SG CYS A 7 7.433 -1.395 -10.371 1.00 25.00 S ATOM 0 H CYS A 7 3.438 -0.627 -9.058 1.00 25.00 H new ATOM 0 HA CYS A 7 4.763 -0.910 -11.578 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.719 -0.018 -9.395 1.00 25.00 H new ATOM 0 HB3 CYS A 7 5.665 -1.651 -8.761 1.00 25.00 H new ATOM 98 N THR A 8 4.205 -3.634 -9.776 1.00 25.00 N ATOM 99 CA THR A 8 4.211 -5.097 -9.796 1.00 25.00 C ATOM 100 C THR A 8 2.896 -5.721 -10.264 1.00 25.00 C ATOM 101 O THR A 8 2.865 -6.885 -10.655 1.00 25.00 O ATOM 102 CB THR A 8 4.617 -5.654 -8.405 1.00 25.00 C ATOM 103 OG1 THR A 8 5.032 -7.014 -8.536 1.00 25.00 O ATOM 104 CG2 THR A 8 3.481 -5.592 -7.389 1.00 25.00 C ATOM 0 H THR A 8 3.930 -3.232 -8.880 1.00 25.00 H new ATOM 0 HA THR A 8 4.954 -5.384 -10.540 1.00 25.00 H new ATOM 0 HB THR A 8 5.430 -5.026 -8.040 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.289 -7.364 -7.657 1.00 25.00 H new ATOM 0 HG21 THR A 8 3.823 -5.995 -6.436 1.00 25.00 H new ATOM 0 HG22 THR A 8 3.169 -4.556 -7.255 1.00 25.00 H new ATOM 0 HG23 THR A 8 2.638 -6.181 -7.750 1.00 25.00 H new ATOM 112 N SER A 9 1.810 -4.960 -10.235 1.00 25.00 N ATOM 113 CA SER A 9 0.509 -5.483 -10.644 1.00 25.00 C ATOM 114 C SER A 9 -0.271 -4.401 -11.389 1.00 25.00 C ATOM 115 O SER A 9 0.313 -3.413 -11.807 1.00 25.00 O ATOM 116 CB SER A 9 -0.257 -6.036 -9.432 1.00 25.00 C ATOM 117 OG SER A 9 -0.311 -5.107 -8.363 1.00 25.00 O ATOM 0 H SER A 9 1.801 -3.985 -9.935 1.00 25.00 H new ATOM 0 HA SER A 9 0.649 -6.318 -11.331 1.00 25.00 H new ATOM 0 HB2 SER A 9 -1.271 -6.299 -9.734 1.00 25.00 H new ATOM 0 HB3 SER A 9 0.222 -6.954 -9.090 1.00 25.00 H new ATOM 0 HG SER A 9 -0.058 -4.218 -8.689 1.00 25.00 H new ATOM 123 N ILE A 10 -1.519 -4.665 -11.737 1.00 25.00 N ATOM 124 CA ILE A 10 -2.251 -3.785 -12.654 1.00 25.00 C ATOM 125 C ILE A 10 -2.990 -2.683 -11.901 1.00 25.00 C ATOM 126 O ILE A 10 -3.810 -2.963 -11.040 1.00 25.00 O ATOM 127 CB ILE A 10 -3.316 -4.588 -13.481 1.00 25.00 C ATOM 128 CG1 ILE A 10 -2.661 -5.731 -14.289 1.00 25.00 C ATOM 129 CG2 ILE A 10 -4.109 -3.646 -14.425 1.00 25.00 C ATOM 130 CD1 ILE A 10 -1.782 -5.283 -15.463 1.00 25.00 C ATOM 0 H ILE A 10 -2.049 -5.471 -11.406 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.506 -3.348 -13.318 1.00 25.00 H new ATOM 0 HB ILE A 10 -4.012 -5.034 -12.770 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -2.055 -6.332 -13.611 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -3.448 -6.380 -14.673 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -4.841 -4.226 -14.987 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -4.623 -2.888 -13.834 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -3.421 -3.161 -15.117 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -1.370 -6.159 -15.964 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -2.383 -4.710 -16.169 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -0.968 -4.661 -15.091 1.00 25.00 H new ATOM 142 N CYS A 11 -2.764 -1.444 -12.316 1.00 25.00 N ATOM 143 CA CYS A 11 -3.575 -0.317 -11.863 1.00 25.00 C ATOM 144 C CYS A 11 -4.407 0.139 -13.048 1.00 25.00 C ATOM 145 O CYS A 11 -3.867 0.543 -14.078 1.00 25.00 O ATOM 146 CB CYS A 11 -2.706 0.845 -11.382 1.00 25.00 C ATOM 147 SG CYS A 11 -2.047 0.608 -9.704 1.00 25.00 S ATOM 0 H CYS A 11 -2.022 -1.191 -12.969 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.197 -0.629 -11.024 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -1.875 0.979 -12.075 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.293 1.763 -11.407 1.00 25.00 H new ATOM 152 N SER A 12 -5.721 0.074 -12.903 1.00 25.00 N ATOM 153 CA SER A 12 -6.625 0.569 -13.934 1.00 25.00 C ATOM 154 C SER A 12 -6.619 2.089 -13.830 1.00 25.00 C ATOM 155 O SER A 12 -6.116 2.640 -12.853 1.00 25.00 O ATOM 156 CB SER A 12 -8.035 0.027 -13.706 1.00 25.00 C ATOM 157 OG SER A 12 -8.535 0.459 -12.450 1.00 25.00 O ATOM 0 H SER A 12 -6.187 -0.316 -12.083 1.00 25.00 H new ATOM 0 HA SER A 12 -6.305 0.244 -14.924 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.695 0.367 -14.504 1.00 25.00 H new ATOM 0 HB3 SER A 12 -8.023 -1.062 -13.745 1.00 25.00 H new ATOM 0 HG SER A 12 -9.366 -0.019 -12.247 1.00 25.00 H new ATOM 163 N LEU A 13 -7.199 2.774 -14.807 1.00 25.00 N ATOM 164 CA LEU A 13 -7.223 4.241 -14.790 1.00 25.00 C ATOM 165 C LEU A 13 -7.889 4.794 -13.525 1.00 25.00 C ATOM 166 O LEU A 13 -7.504 5.838 -13.028 1.00 25.00 O ATOM 167 CB LEU A 13 -7.909 4.783 -16.054 1.00 25.00 C ATOM 168 CG LEU A 13 -9.431 4.581 -16.187 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.183 5.839 -15.757 1.00 25.00 C ATOM 170 CD2 LEU A 13 -9.791 4.235 -17.627 1.00 25.00 C ATOM 0 H LEU A 13 -7.655 2.349 -15.614 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.188 4.584 -14.780 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.706 5.852 -16.113 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.433 4.320 -16.918 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.724 3.758 -15.535 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.256 5.674 -15.859 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -9.948 6.066 -14.717 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -9.883 6.676 -16.388 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -10.869 4.095 -17.709 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.480 5.046 -18.285 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.282 3.316 -17.919 1.00 25.00 H new ATOM 182 N TYR A 14 -8.838 4.058 -12.969 1.00 25.00 N ATOM 183 CA TYR A 14 -9.532 4.484 -11.757 1.00 25.00 C ATOM 184 C TYR A 14 -8.596 4.491 -10.554 1.00 25.00 C ATOM 185 O TYR A 14 -8.657 5.366 -9.705 1.00 25.00 O ATOM 186 CB TYR A 14 -10.695 3.537 -11.496 1.00 25.00 C ATOM 187 CG TYR A 14 -11.518 3.284 -12.737 1.00 25.00 C ATOM 188 CD1 TYR A 14 -12.337 4.291 -13.285 1.00 25.00 C ATOM 189 CD2 TYR A 14 -11.472 2.030 -13.382 1.00 25.00 C ATOM 190 CE1 TYR A 14 -13.091 4.054 -14.466 1.00 25.00 C ATOM 191 CE2 TYR A 14 -12.226 1.789 -14.563 1.00 25.00 C ATOM 192 CZ TYR A 14 -13.024 2.811 -15.096 1.00 25.00 C ATOM 193 OH TYR A 14 -13.745 2.592 -16.241 1.00 25.00 O ATOM 0 H TYR A 14 -9.149 3.159 -13.337 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.896 5.501 -11.903 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -10.311 2.589 -11.118 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.334 3.955 -10.718 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.392 5.255 -12.801 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.856 1.243 -12.973 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.715 4.835 -14.875 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -12.184 0.824 -15.047 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.589 1.677 -16.556 1.00 25.00 H new ATOM 203 N GLN A 15 -7.697 3.522 -10.507 1.00 25.00 N ATOM 204 CA GLN A 15 -6.710 3.444 -9.435 1.00 25.00 C ATOM 205 C GLN A 15 -5.672 4.542 -9.608 1.00 25.00 C ATOM 206 O GLN A 15 -5.167 5.101 -8.641 1.00 25.00 O ATOM 207 CB GLN A 15 -6.034 2.087 -9.452 1.00 25.00 C ATOM 208 CG GLN A 15 -7.029 0.971 -9.229 1.00 25.00 C ATOM 209 CD GLN A 15 -6.435 -0.147 -8.437 1.00 25.00 C ATOM 210 OE1 GLN A 15 -5.498 -0.790 -8.862 1.00 25.00 O ATOM 211 NE2 GLN A 15 -6.954 -0.362 -7.262 1.00 25.00 N ATOM 0 H GLN A 15 -7.628 2.776 -11.199 1.00 25.00 H new ATOM 0 HA GLN A 15 -7.214 3.577 -8.477 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -5.531 1.942 -10.408 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.266 2.052 -8.679 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.903 1.361 -8.708 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -7.373 0.593 -10.191 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -7.742 0.201 -6.942 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -6.573 -1.093 -6.662 1.00 25.00 H new ATOM 220 N LEU A 16 -5.383 4.865 -10.857 1.00 25.00 N ATOM 221 CA LEU A 16 -4.449 5.934 -11.189 1.00 25.00 C ATOM 222 C LEU A 16 -4.980 7.304 -10.760 1.00 25.00 C ATOM 223 O LEU A 16 -4.206 8.173 -10.399 1.00 25.00 O ATOM 224 CB LEU A 16 -4.100 5.907 -12.675 1.00 25.00 C ATOM 225 CG LEU A 16 -3.302 4.665 -13.112 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.133 4.672 -14.613 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.924 4.601 -12.448 1.00 25.00 C ATOM 0 H LEU A 16 -5.786 4.397 -11.669 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.532 5.760 -10.627 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -5.022 5.955 -13.254 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.524 6.800 -12.918 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.865 3.787 -12.797 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.568 3.792 -14.920 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.113 4.658 -15.090 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.596 5.571 -14.914 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.398 3.708 -12.787 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.348 5.486 -12.719 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -2.043 4.563 -11.365 1.00 25.00 H new ATOM 239 N GLU A 17 -6.294 7.497 -10.787 1.00 25.00 N ATOM 240 CA GLU A 17 -6.893 8.766 -10.335 1.00 25.00 C ATOM 241 C GLU A 17 -6.529 9.123 -8.883 1.00 25.00 C ATOM 242 O GLU A 17 -6.597 10.277 -8.507 1.00 25.00 O ATOM 243 CB GLU A 17 -8.422 8.716 -10.458 1.00 25.00 C ATOM 244 CG GLU A 17 -8.933 8.764 -11.891 1.00 25.00 C ATOM 245 CD GLU A 17 -10.412 8.521 -11.985 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.895 7.625 -12.621 1.00 25.00 O ATOM 247 OE2 GLU A 17 -11.122 9.379 -11.325 1.00 25.00 O ATOM 0 H GLU A 17 -6.967 6.803 -11.112 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.481 9.538 -10.985 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.784 7.803 -9.985 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.848 9.552 -9.904 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.700 9.737 -12.323 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.407 8.017 -12.486 1.00 25.00 H new ATOM 255 N ASN A 18 -6.095 8.156 -8.087 1.00 25.00 N ATOM 256 CA ASN A 18 -5.650 8.424 -6.710 1.00 25.00 C ATOM 257 C ASN A 18 -4.382 9.295 -6.668 1.00 25.00 C ATOM 258 O ASN A 18 -4.118 9.959 -5.678 1.00 25.00 O ATOM 259 CB ASN A 18 -5.406 7.119 -5.959 1.00 25.00 C ATOM 260 CG ASN A 18 -6.683 6.388 -5.644 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.530 6.879 -4.928 1.00 25.00 O ATOM 262 ND2 ASN A 18 -6.825 5.211 -6.181 1.00 25.00 N ATOM 0 H ASN A 18 -6.038 7.176 -8.363 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.451 8.978 -6.221 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.760 6.475 -6.556 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.874 7.331 -5.031 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.671 4.669 -6.005 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.091 4.831 -6.778 1.00 25.00 H new ATOM 269 N TYR A 19 -3.569 9.232 -7.716 1.00 25.00 N ATOM 270 CA TYR A 19 -2.318 10.005 -7.793 1.00 25.00 C ATOM 271 C TYR A 19 -2.590 11.499 -8.053 1.00 25.00 C ATOM 272 O TYR A 19 -1.678 12.329 -7.988 1.00 25.00 O ATOM 273 CB TYR A 19 -1.468 9.474 -8.942 1.00 25.00 C ATOM 274 CG TYR A 19 -0.801 8.142 -8.697 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.481 6.930 -8.938 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.537 8.083 -8.267 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.835 5.687 -8.773 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.190 6.841 -8.096 1.00 25.00 C ATOM 279 CZ TYR A 19 0.500 5.655 -8.359 1.00 25.00 C ATOM 280 OH TYR A 19 1.146 4.458 -8.205 1.00 25.00 O ATOM 0 H TYR A 19 -3.749 8.651 -8.535 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.804 9.899 -6.838 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -2.098 9.387 -9.827 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.697 10.210 -9.171 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.513 6.954 -9.254 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.073 8.999 -8.065 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.367 4.767 -8.965 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.217 6.809 -7.764 1.00 25.00 H new ATOM 0 HH TYR A 19 0.614 3.744 -8.615 1.00 25.00 H new ATOM 290 N CYS A 20 -3.830 11.837 -8.381 1.00 25.00 N ATOM 291 CA CYS A 20 -4.207 13.232 -8.608 1.00 25.00 C ATOM 292 C CYS A 20 -4.229 13.920 -7.247 1.00 25.00 C ATOM 293 O CYS A 20 -4.814 13.412 -6.298 1.00 25.00 O ATOM 294 CB CYS A 20 -5.603 13.318 -9.238 1.00 25.00 C ATOM 295 SG CYS A 20 -5.659 13.925 -10.957 1.00 25.00 S ATOM 0 H CYS A 20 -4.592 11.169 -8.496 1.00 25.00 H new ATOM 0 HA CYS A 20 -3.498 13.707 -9.286 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -6.057 12.328 -9.207 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -6.220 13.971 -8.621 1.00 25.00 H new ATOM 300 N ASN A 21 -3.579 15.090 -7.147 1.00 25.00 N ATOM 301 CA ASN A 21 -3.475 15.891 -5.896 1.00 25.00 C ATOM 302 C ASN A 21 -2.709 15.201 -4.756 1.00 25.00 C ATOM 303 O ASN A 21 -1.714 15.691 -4.270 1.00 25.00 O ATOM 304 CB ASN A 21 -4.843 16.445 -5.427 1.00 25.00 C ATOM 305 CG ASN A 21 -4.746 17.026 -4.042 1.00 25.00 C ATOM 306 OD1 ASN A 21 -5.032 16.420 -3.045 1.00 25.00 O ATOM 307 ND2 ASN A 21 -4.343 18.285 -3.964 1.00 25.00 N ATOM 308 OXT ASN A 21 -3.188 14.057 -4.353 1.00 25.00 O ATOM 0 H ASN A 21 -3.101 15.521 -7.938 1.00 25.00 H new ATOM 0 HA ASN A 21 -2.857 16.745 -6.174 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -5.187 17.211 -6.123 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -5.585 15.647 -5.439 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -4.275 18.743 -3.055 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -4.101 18.797 -4.813 1.00 25.00 H new ATOM 317 N PHE B 1 -7.907 3.837 -22.785 1.00 25.00 N ATOM 318 CA PHE B 1 -6.824 3.359 -21.880 1.00 25.00 C ATOM 319 C PHE B 1 -6.738 1.845 -21.937 1.00 25.00 C ATOM 320 O PHE B 1 -7.716 1.212 -22.295 1.00 25.00 O ATOM 321 CB PHE B 1 -7.117 3.816 -20.444 1.00 25.00 C ATOM 322 CG PHE B 1 -5.943 3.684 -19.515 1.00 25.00 C ATOM 323 CD1 PHE B 1 -4.944 4.678 -19.489 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.817 2.566 -18.665 1.00 25.00 C ATOM 325 CE1 PHE B 1 -3.824 4.554 -18.634 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.700 2.434 -17.806 1.00 25.00 C ATOM 327 CZ PHE B 1 -3.701 3.428 -17.798 1.00 25.00 C ATOM 0 H1 PHE B 1 -7.487 4.326 -23.601 1.00 25.00 H new ATOM 0 H2 PHE B 1 -8.465 3.025 -23.117 1.00 25.00 H new ATOM 0 H3 PHE B 1 -8.526 4.495 -22.269 1.00 25.00 H new ATOM 0 HA PHE B 1 -5.871 3.779 -22.202 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -7.439 4.857 -20.462 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -7.949 3.232 -20.049 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.035 5.543 -20.129 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -6.581 1.802 -18.670 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.065 5.322 -18.623 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.613 1.574 -17.158 1.00 25.00 H new ATOM 0 HZ PHE B 1 -2.842 3.326 -17.151 1.00 25.00 H new ATOM 339 N VAL B 2 -5.591 1.265 -21.607 1.00 25.00 N ATOM 340 CA VAL B 2 -5.430 -0.191 -21.615 1.00 25.00 C ATOM 341 C VAL B 2 -4.630 -0.572 -20.373 1.00 25.00 C ATOM 342 O VAL B 2 -3.728 0.162 -19.963 1.00 25.00 O ATOM 343 CB VAL B 2 -4.736 -0.686 -22.940 1.00 25.00 C ATOM 344 CG1 VAL B 2 -3.283 -0.185 -23.051 1.00 25.00 C ATOM 345 CG2 VAL B 2 -4.776 -2.217 -23.042 1.00 25.00 C ATOM 0 H VAL B 2 -4.754 1.778 -21.329 1.00 25.00 H new ATOM 0 HA VAL B 2 -6.404 -0.681 -21.591 1.00 25.00 H new ATOM 0 HB VAL B 2 -5.300 -0.262 -23.771 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -2.842 -0.549 -23.979 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -3.273 0.905 -23.048 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -2.705 -0.556 -22.205 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -4.291 -2.533 -23.965 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -4.254 -2.652 -22.190 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -5.812 -2.555 -23.043 1.00 25.00 H new ATOM 355 N ASN B 3 -4.989 -1.683 -19.744 1.00 25.00 N ATOM 356 CA ASN B 3 -4.298 -2.127 -18.543 1.00 25.00 C ATOM 357 C ASN B 3 -2.897 -2.582 -18.873 1.00 25.00 C ATOM 358 O ASN B 3 -2.687 -3.346 -19.808 1.00 25.00 O ATOM 359 CB ASN B 3 -5.009 -3.320 -17.917 1.00 25.00 C ATOM 360 CG ASN B 3 -6.287 -2.934 -17.209 1.00 25.00 C ATOM 361 OD1 ASN B 3 -6.424 -1.825 -16.714 1.00 25.00 O ATOM 362 ND2 ASN B 3 -7.225 -3.838 -17.167 1.00 25.00 N ATOM 0 H ASN B 3 -5.751 -2.290 -20.044 1.00 25.00 H new ATOM 0 HA ASN B 3 -4.283 -1.281 -17.856 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -5.236 -4.051 -18.693 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -4.339 -3.806 -17.208 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -8.113 -3.631 -16.709 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -7.072 -4.752 -17.592 1.00 25.00 H new ATOM 369 N GLN B 4 -1.953 -2.169 -18.047 1.00 25.00 N ATOM 370 CA GLN B 4 -0.582 -2.608 -18.152 1.00 25.00 C ATOM 371 C GLN B 4 0.007 -2.320 -16.788 1.00 25.00 C ATOM 372 O GLN B 4 -0.485 -1.456 -16.061 1.00 25.00 O ATOM 373 CB GLN B 4 0.167 -1.838 -19.255 1.00 25.00 C ATOM 374 CG GLN B 4 0.196 -0.319 -19.055 1.00 25.00 C ATOM 375 CD GLN B 4 0.770 0.421 -20.245 1.00 25.00 C ATOM 376 OE1 GLN B 4 1.923 0.852 -20.239 1.00 25.00 O ATOM 377 NE2 GLN B 4 -0.036 0.600 -21.260 1.00 25.00 N ATOM 0 H GLN B 4 -2.121 -1.516 -17.282 1.00 25.00 H new ATOM 0 HA GLN B 4 -0.504 -3.660 -18.425 1.00 25.00 H new ATOM 0 HB2 GLN B 4 1.192 -2.206 -19.307 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -0.299 -2.057 -20.216 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.817 0.037 -18.866 1.00 25.00 H new ATOM 0 HG3 GLN B 4 0.786 -0.085 -18.169 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -0.985 0.228 -21.229 1.00 25.00 H new ATOM 0 HE22 GLN B 4 0.285 1.111 -22.082 1.00 25.00 H new ATOM 386 N HIS B 5 1.055 -3.039 -16.449 1.00 25.00 N ATOM 387 CA HIS B 5 1.848 -2.708 -15.264 1.00 25.00 C ATOM 388 C HIS B 5 2.541 -1.384 -15.574 1.00 25.00 C ATOM 389 O HIS B 5 2.924 -1.137 -16.719 1.00 25.00 O ATOM 390 CB HIS B 5 2.882 -3.797 -14.972 1.00 25.00 C ATOM 391 CG HIS B 5 2.276 -5.137 -14.700 1.00 25.00 C ATOM 392 ND1 HIS B 5 1.285 -5.347 -13.758 1.00 25.00 N ATOM 393 CD2 HIS B 5 2.498 -6.360 -15.237 1.00 25.00 C ATOM 394 CE1 HIS B 5 0.953 -6.635 -13.761 1.00 25.00 C ATOM 395 NE2 HIS B 5 1.675 -7.257 -14.639 1.00 25.00 N ATOM 0 H HIS B 5 1.384 -3.854 -16.967 1.00 25.00 H new ATOM 0 HA HIS B 5 1.215 -2.632 -14.380 1.00 25.00 H new ATOM 0 HB2 HIS B 5 3.561 -3.880 -15.821 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.481 -3.497 -14.113 1.00 25.00 H new ATOM 0 HD2 HIS B 5 3.213 -6.584 -16.014 1.00 25.00 H new ATOM 0 HE1 HIS B 5 0.202 -7.090 -13.132 1.00 25.00 H new ATOM 0 HE2 HIS B 5 1.632 -8.255 -14.846 1.00 25.00 H new ATOM 404 N LEU B 6 2.649 -0.518 -14.583 1.00 25.00 N ATOM 405 CA LEU B 6 3.166 0.833 -14.777 1.00 25.00 C ATOM 406 C LEU B 6 4.186 1.180 -13.711 1.00 25.00 C ATOM 407 O LEU B 6 3.851 1.309 -12.540 1.00 25.00 O ATOM 408 CB LEU B 6 2.009 1.825 -14.694 1.00 25.00 C ATOM 409 CG LEU B 6 1.028 1.811 -15.869 1.00 25.00 C ATOM 410 CD1 LEU B 6 -0.214 2.577 -15.496 1.00 25.00 C ATOM 411 CD2 LEU B 6 1.664 2.415 -17.116 1.00 25.00 C ATOM 0 H LEU B 6 2.382 -0.727 -13.621 1.00 25.00 H new ATOM 0 HA LEU B 6 3.648 0.884 -15.753 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.452 1.627 -13.779 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.423 2.829 -14.604 1.00 25.00 H new ATOM 0 HG LEU B 6 0.764 0.777 -16.092 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -0.913 2.567 -16.333 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -0.681 2.112 -14.628 1.00 25.00 H new ATOM 0 HD13 LEU B 6 0.052 3.607 -15.257 1.00 25.00 H new ATOM 0 HD21 LEU B 6 0.947 2.394 -17.937 1.00 25.00 H new ATOM 0 HD22 LEU B 6 1.953 3.446 -16.914 1.00 25.00 H new ATOM 0 HD23 LEU B 6 2.547 1.838 -17.390 1.00 25.00 H new ATOM 423 N CYS B 7 5.432 1.345 -14.120 1.00 25.00 N ATOM 424 CA CYS B 7 6.502 1.654 -13.184 1.00 25.00 C ATOM 425 C CYS B 7 7.452 2.649 -13.829 1.00 25.00 C ATOM 426 O CYS B 7 7.534 2.719 -15.058 1.00 25.00 O ATOM 427 CB CYS B 7 7.243 0.366 -12.820 1.00 25.00 C ATOM 428 SG CYS B 7 7.990 0.391 -11.161 1.00 25.00 S ATOM 0 H CYS B 7 5.729 1.271 -15.093 1.00 25.00 H new ATOM 0 HA CYS B 7 6.092 2.092 -12.274 1.00 25.00 H new ATOM 0 HB2 CYS B 7 6.548 -0.472 -12.883 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.025 0.187 -13.558 1.00 25.00 H new ATOM 433 N GLY B 8 8.158 3.424 -13.018 1.00 25.00 N ATOM 434 CA GLY B 8 9.098 4.395 -13.555 1.00 25.00 C ATOM 435 C GLY B 8 8.400 5.426 -14.416 1.00 25.00 C ATOM 436 O GLY B 8 7.276 5.833 -14.129 1.00 25.00 O ATOM 0 H GLY B 8 8.099 3.400 -12.000 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.615 4.894 -12.735 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.857 3.881 -14.145 1.00 25.00 H new ATOM 440 N SER B 9 9.046 5.817 -15.505 1.00 25.00 N ATOM 441 CA SER B 9 8.492 6.799 -16.428 1.00 25.00 C ATOM 442 C SER B 9 7.157 6.376 -17.034 1.00 25.00 C ATOM 443 O SER B 9 6.326 7.221 -17.326 1.00 25.00 O ATOM 444 CB SER B 9 9.502 7.033 -17.545 1.00 25.00 C ATOM 445 OG SER B 9 10.699 6.323 -17.254 1.00 25.00 O ATOM 0 H SER B 9 9.965 5.465 -15.774 1.00 25.00 H new ATOM 0 HA SER B 9 8.300 7.710 -15.861 1.00 25.00 H new ATOM 0 HB2 SER B 9 9.091 6.700 -18.498 1.00 25.00 H new ATOM 0 HB3 SER B 9 9.712 8.098 -17.643 1.00 25.00 H new ATOM 0 HG SER B 9 11.350 6.471 -17.972 1.00 25.00 H new ATOM 451 N HIS B 10 6.924 5.076 -17.185 1.00 25.00 N ATOM 452 CA HIS B 10 5.651 4.598 -17.748 1.00 25.00 C ATOM 453 C HIS B 10 4.485 5.038 -16.879 1.00 25.00 C ATOM 454 O HIS B 10 3.434 5.403 -17.386 1.00 25.00 O ATOM 455 CB HIS B 10 5.636 3.069 -17.865 1.00 25.00 C ATOM 456 CG HIS B 10 5.732 2.577 -19.275 1.00 25.00 C ATOM 457 ND1 HIS B 10 4.634 2.136 -20.026 1.00 25.00 N ATOM 458 CD2 HIS B 10 6.797 2.426 -20.103 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.060 1.768 -21.227 1.00 25.00 C ATOM 460 NE2 HIS B 10 6.355 1.937 -21.294 1.00 25.00 N ATOM 0 H HIS B 10 7.583 4.340 -16.932 1.00 25.00 H new ATOM 0 HA HIS B 10 5.552 5.032 -18.743 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.466 2.660 -17.289 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.719 2.687 -17.417 1.00 25.00 H new ATOM 0 HD1 HIS B 10 3.667 2.103 -19.703 1.00 25.00 H new ATOM 0 HD2 HIS B 10 7.823 2.655 -19.858 1.00 25.00 H new ATOM 0 HE1 HIS B 10 4.436 1.389 -22.023 1.00 25.00 H new ATOM 469 N LEU B 11 4.678 5.011 -15.569 1.00 25.00 N ATOM 470 CA LEU B 11 3.626 5.403 -14.638 1.00 25.00 C ATOM 471 C LEU B 11 3.349 6.891 -14.776 1.00 25.00 C ATOM 472 O LEU B 11 2.207 7.303 -14.869 1.00 25.00 O ATOM 473 CB LEU B 11 4.043 5.052 -13.203 1.00 25.00 C ATOM 474 CG LEU B 11 3.064 5.374 -12.058 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.669 4.808 -12.281 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.640 4.796 -10.770 1.00 25.00 C ATOM 0 H LEU B 11 5.550 4.723 -15.126 1.00 25.00 H new ATOM 0 HA LEU B 11 2.710 4.859 -14.870 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.253 3.983 -13.170 1.00 25.00 H new ATOM 0 HB3 LEU B 11 4.980 5.568 -12.994 1.00 25.00 H new ATOM 0 HG LEU B 11 2.955 6.457 -12.007 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.030 5.071 -11.438 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.250 5.224 -13.197 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.726 3.723 -12.368 1.00 25.00 H new ATOM 0 HD21 LEU B 11 2.965 5.010 -9.941 1.00 25.00 H new ATOM 0 HD22 LEU B 11 3.755 3.717 -10.875 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.612 5.247 -10.572 1.00 25.00 H new ATOM 488 N VAL B 12 4.403 7.685 -14.856 1.00 25.00 N ATOM 489 CA VAL B 12 4.266 9.135 -15.004 1.00 25.00 C ATOM 490 C VAL B 12 3.551 9.489 -16.313 1.00 25.00 C ATOM 491 O VAL B 12 2.651 10.321 -16.336 1.00 25.00 O ATOM 492 CB VAL B 12 5.667 9.811 -14.969 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.550 11.325 -15.090 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.397 9.447 -13.665 1.00 25.00 C ATOM 0 H VAL B 12 5.368 7.355 -14.821 1.00 25.00 H new ATOM 0 HA VAL B 12 3.666 9.505 -14.173 1.00 25.00 H new ATOM 0 HB VAL B 12 6.240 9.443 -15.820 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.545 11.770 -15.063 1.00 25.00 H new ATOM 0 HG12 VAL B 12 5.065 11.578 -16.033 1.00 25.00 H new ATOM 0 HG13 VAL B 12 4.957 11.711 -14.261 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.376 9.925 -13.651 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.812 9.792 -12.812 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.520 8.366 -13.607 1.00 25.00 H new ATOM 504 N GLU B 13 3.928 8.824 -17.396 1.00 25.00 N ATOM 505 CA GLU B 13 3.323 9.072 -18.707 1.00 25.00 C ATOM 506 C GLU B 13 1.841 8.714 -18.698 1.00 25.00 C ATOM 507 O GLU B 13 1.027 9.366 -19.342 1.00 25.00 O ATOM 508 CB GLU B 13 4.038 8.235 -19.771 1.00 25.00 C ATOM 509 CG GLU B 13 5.453 8.717 -20.087 1.00 25.00 C ATOM 510 CD GLU B 13 6.226 7.735 -20.922 1.00 25.00 C ATOM 511 OE1 GLU B 13 6.264 6.547 -20.708 1.00 25.00 O ATOM 512 OE2 GLU B 13 6.868 8.281 -21.892 1.00 25.00 O ATOM 0 H GLU B 13 4.652 8.105 -17.397 1.00 25.00 H new ATOM 0 HA GLU B 13 3.426 10.133 -18.937 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.084 7.199 -19.435 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.447 8.247 -20.687 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.399 9.671 -20.612 1.00 25.00 H new ATOM 0 HG3 GLU B 13 5.988 8.896 -19.155 1.00 25.00 H new ATOM 520 N ALA B 14 1.491 7.678 -17.953 1.00 25.00 N ATOM 521 CA ALA B 14 0.102 7.249 -17.865 1.00 25.00 C ATOM 522 C ALA B 14 -0.702 8.250 -17.039 1.00 25.00 C ATOM 523 O ALA B 14 -1.849 8.551 -17.357 1.00 25.00 O ATOM 524 CB ALA B 14 0.029 5.865 -17.238 1.00 25.00 C ATOM 0 H ALA B 14 2.144 7.120 -17.403 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.324 7.204 -18.867 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.012 5.549 -17.174 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.586 5.158 -17.852 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.461 5.896 -16.238 1.00 25.00 H new ATOM 530 N LEU B 15 -0.095 8.763 -15.981 1.00 25.00 N ATOM 531 CA LEU B 15 -0.765 9.708 -15.097 1.00 25.00 C ATOM 532 C LEU B 15 -1.092 11.018 -15.792 1.00 25.00 C ATOM 533 O LEU B 15 -2.137 11.606 -15.526 1.00 25.00 O ATOM 534 CB LEU B 15 0.094 9.979 -13.862 1.00 25.00 C ATOM 535 CG LEU B 15 0.131 8.854 -12.816 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.112 9.172 -11.699 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.249 8.629 -12.271 1.00 25.00 C ATOM 0 H LEU B 15 0.863 8.541 -15.711 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.708 9.250 -14.797 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.114 10.180 -14.189 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.271 10.886 -13.380 1.00 25.00 H new ATOM 0 HG LEU B 15 0.476 7.939 -13.298 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.115 8.357 -10.975 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.112 9.291 -12.116 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.813 10.096 -11.204 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.222 7.831 -11.529 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.610 9.546 -11.805 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -1.919 8.347 -13.083 1.00 25.00 H new ATOM 549 N TYR B 16 -0.253 11.433 -16.733 1.00 25.00 N ATOM 550 CA TYR B 16 -0.541 12.631 -17.523 1.00 25.00 C ATOM 551 C TYR B 16 -1.877 12.486 -18.236 1.00 25.00 C ATOM 552 O TYR B 16 -2.656 13.424 -18.292 1.00 25.00 O ATOM 553 CB TYR B 16 0.549 12.880 -18.569 1.00 25.00 C ATOM 554 CG TYR B 16 1.690 13.734 -18.067 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.512 15.119 -17.860 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.957 13.176 -17.808 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.578 15.928 -17.389 1.00 25.00 C ATOM 558 CE2 TYR B 16 4.031 13.989 -17.348 1.00 25.00 C ATOM 559 CZ TYR B 16 3.825 15.356 -17.138 1.00 25.00 C ATOM 560 OH TYR B 16 4.853 16.147 -16.693 1.00 25.00 O ATOM 0 H TYR B 16 0.623 10.967 -16.969 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.575 13.476 -16.835 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.945 11.921 -18.904 1.00 25.00 H new ATOM 0 HB3 TYR B 16 0.102 13.361 -19.439 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.551 15.569 -18.063 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.116 12.119 -17.960 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.424 16.984 -17.225 1.00 25.00 H new ATOM 0 HE2 TYR B 16 5.001 13.552 -17.162 1.00 25.00 H new ATOM 0 HH TYR B 16 5.655 15.599 -16.564 1.00 25.00 H new ATOM 570 N LEU B 17 -2.154 11.305 -18.765 1.00 25.00 N ATOM 571 CA LEU B 17 -3.414 11.077 -19.462 1.00 25.00 C ATOM 572 C LEU B 17 -4.614 11.014 -18.521 1.00 25.00 C ATOM 573 O LEU B 17 -5.680 11.532 -18.828 1.00 25.00 O ATOM 574 CB LEU B 17 -3.366 9.761 -20.226 1.00 25.00 C ATOM 575 CG LEU B 17 -2.284 9.611 -21.308 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.272 8.164 -21.806 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.518 10.565 -22.480 1.00 25.00 C ATOM 0 H LEU B 17 -1.533 10.497 -18.727 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.538 11.926 -20.134 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.233 8.956 -19.503 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.337 9.609 -20.697 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.320 9.865 -20.867 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.507 8.050 -22.574 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -2.054 7.495 -20.974 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.247 7.915 -22.225 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.732 10.428 -23.223 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.487 10.354 -22.933 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.502 11.594 -22.120 1.00 25.00 H new ATOM 589 N VAL B 18 -4.456 10.309 -17.412 1.00 25.00 N ATOM 590 CA VAL B 18 -5.576 10.057 -16.501 1.00 25.00 C ATOM 591 C VAL B 18 -5.975 11.319 -15.754 1.00 25.00 C ATOM 592 O VAL B 18 -7.162 11.622 -15.604 1.00 25.00 O ATOM 593 CB VAL B 18 -5.214 8.939 -15.483 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.336 8.729 -14.465 1.00 25.00 C ATOM 595 CG2 VAL B 18 -4.953 7.632 -16.228 1.00 25.00 C ATOM 0 H VAL B 18 -3.570 9.900 -17.116 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.422 9.731 -17.105 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.318 9.248 -14.945 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.052 7.941 -13.768 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.507 9.655 -13.916 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.250 8.441 -14.985 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.699 6.850 -15.513 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.847 7.343 -16.780 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.126 7.769 -16.924 1.00 25.00 H new ATOM 605 N CYS B 19 -4.992 12.070 -15.292 1.00 25.00 N ATOM 606 CA CYS B 19 -5.273 13.297 -14.566 1.00 25.00 C ATOM 607 C CYS B 19 -5.456 14.480 -15.506 1.00 25.00 C ATOM 608 O CYS B 19 -6.097 15.464 -15.134 1.00 25.00 O ATOM 609 CB CYS B 19 -4.171 13.580 -13.552 1.00 25.00 C ATOM 610 SG CYS B 19 -4.445 12.671 -11.998 1.00 25.00 S ATOM 0 H CYS B 19 -4.001 11.856 -15.404 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.213 13.157 -14.032 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.206 13.299 -13.974 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -4.130 14.650 -13.347 1.00 25.00 H new ATOM 615 N GLY B 20 -4.945 14.381 -16.727 1.00 25.00 N ATOM 616 CA GLY B 20 -5.095 15.465 -17.684 1.00 25.00 C ATOM 617 C GLY B 20 -4.735 16.832 -17.123 1.00 25.00 C ATOM 618 O GLY B 20 -3.695 17.031 -16.501 1.00 25.00 O ATOM 0 H GLY B 20 -4.430 13.571 -17.073 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.467 15.261 -18.551 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.126 15.487 -18.036 1.00 25.00 H new ATOM 622 N GLU B 21 -5.647 17.773 -17.328 1.00 25.00 N ATOM 623 CA GLU B 21 -5.478 19.165 -16.905 1.00 25.00 C ATOM 624 C GLU B 21 -5.340 19.373 -15.385 1.00 25.00 C ATOM 625 O GLU B 21 -4.834 20.396 -14.948 1.00 25.00 O ATOM 626 CB GLU B 21 -6.692 19.954 -17.415 1.00 25.00 C ATOM 627 CG GLU B 21 -6.512 21.470 -17.470 1.00 25.00 C ATOM 628 CD GLU B 21 -7.737 22.173 -17.980 1.00 25.00 C ATOM 629 OE1 GLU B 21 -8.779 21.621 -18.202 1.00 25.00 O ATOM 630 OE2 GLU B 21 -7.569 23.433 -18.172 1.00 25.00 O ATOM 0 H GLU B 21 -6.535 17.594 -17.797 1.00 25.00 H new ATOM 0 HA GLU B 21 -4.535 19.513 -17.327 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -6.941 19.598 -18.415 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -7.545 19.729 -16.775 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -6.272 21.841 -16.474 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -5.665 21.710 -18.112 1.00 25.00 H new ATOM 638 N ARG B 22 -5.804 18.424 -14.577 1.00 25.00 N ATOM 639 CA ARG B 22 -5.756 18.583 -13.114 1.00 25.00 C ATOM 640 C ARG B 22 -4.340 18.455 -12.562 1.00 25.00 C ATOM 641 O ARG B 22 -4.057 18.935 -11.470 1.00 25.00 O ATOM 642 CB ARG B 22 -6.636 17.537 -12.412 1.00 25.00 C ATOM 643 CG ARG B 22 -8.148 17.830 -12.458 1.00 25.00 C ATOM 644 CD ARG B 22 -8.843 17.337 -13.731 1.00 25.00 C ATOM 645 NE ARG B 22 -8.740 15.877 -13.889 1.00 25.00 N ATOM 646 CZ ARG B 22 -9.304 15.165 -14.857 1.00 25.00 C ATOM 647 NH1 ARG B 22 -10.063 15.711 -15.776 1.00 25.00 N ATOM 648 NH2 ARG B 22 -9.096 13.881 -14.907 1.00 25.00 N ATOM 0 H ARG B 22 -6.213 17.546 -14.897 1.00 25.00 H new ATOM 0 HA ARG B 22 -6.128 19.588 -12.913 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -6.454 16.564 -12.869 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -6.326 17.462 -11.370 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -8.624 17.365 -11.594 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -8.302 18.905 -12.366 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -9.894 17.625 -13.704 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -8.400 17.827 -14.598 1.00 25.00 H new ATOM 0 HE ARG B 22 -8.189 15.370 -13.196 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -10.237 16.716 -15.763 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -10.479 15.131 -16.504 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.505 13.432 -14.207 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -9.524 13.323 -15.646 1.00 25.00 H new ATOM 662 N GLY B 23 -3.468 17.783 -13.297 1.00 25.00 N ATOM 663 CA GLY B 23 -2.123 17.533 -12.806 1.00 25.00 C ATOM 664 C GLY B 23 -2.117 16.408 -11.784 1.00 25.00 C ATOM 665 O GLY B 23 -3.168 15.904 -11.397 1.00 25.00 O ATOM 0 H GLY B 23 -3.664 17.405 -14.224 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -1.470 17.275 -13.640 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.722 18.441 -12.355 1.00 25.00 H new ATOM 669 N PHE B 24 -0.933 15.984 -11.371 1.00 25.00 N ATOM 670 CA PHE B 24 -0.778 14.860 -10.451 1.00 25.00 C ATOM 671 C PHE B 24 0.600 14.985 -9.833 1.00 25.00 C ATOM 672 O PHE B 24 1.378 15.845 -10.247 1.00 25.00 O ATOM 673 CB PHE B 24 -0.878 13.533 -11.208 1.00 25.00 C ATOM 674 CG PHE B 24 0.207 13.339 -12.221 1.00 25.00 C ATOM 675 CD1 PHE B 24 0.072 13.854 -13.521 1.00 25.00 C ATOM 676 CD2 PHE B 24 1.379 12.646 -11.882 1.00 25.00 C ATOM 677 CE1 PHE B 24 1.098 13.682 -14.471 1.00 25.00 C ATOM 678 CE2 PHE B 24 2.406 12.456 -12.825 1.00 25.00 C ATOM 679 CZ PHE B 24 2.266 12.978 -14.127 1.00 25.00 C ATOM 0 H PHE B 24 -0.051 16.406 -11.662 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.560 14.876 -9.692 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.846 12.712 -10.492 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.845 13.482 -11.709 1.00 25.00 H new ATOM 0 HD1 PHE B 24 -0.827 14.387 -13.795 1.00 25.00 H new ATOM 0 HD2 PHE B 24 1.495 12.253 -10.883 1.00 25.00 H new ATOM 0 HE1 PHE B 24 0.988 14.091 -15.464 1.00 25.00 H new ATOM 0 HE2 PHE B 24 3.298 11.912 -12.552 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.051 12.838 -14.856 1.00 25.00 H new ATOM 689 N PHE B 25 0.932 14.098 -8.907 1.00 25.00 N ATOM 690 CA PHE B 25 2.275 14.054 -8.342 1.00 25.00 C ATOM 691 C PHE B 25 2.767 12.614 -8.393 1.00 25.00 C ATOM 692 O PHE B 25 1.978 11.678 -8.534 1.00 25.00 O ATOM 693 CB PHE B 25 2.286 14.575 -6.902 1.00 25.00 C ATOM 694 CG PHE B 25 1.729 13.598 -5.900 1.00 25.00 C ATOM 695 CD1 PHE B 25 0.339 13.452 -5.737 1.00 25.00 C ATOM 696 CD2 PHE B 25 2.595 12.814 -5.113 1.00 25.00 C ATOM 697 CE1 PHE B 25 -0.187 12.524 -4.810 1.00 25.00 C ATOM 698 CE2 PHE B 25 2.081 11.883 -4.178 1.00 25.00 C ATOM 699 CZ PHE B 25 0.685 11.739 -4.028 1.00 25.00 C ATOM 0 H PHE B 25 0.292 13.399 -8.530 1.00 25.00 H new ATOM 0 HA PHE B 25 2.936 14.697 -8.923 1.00 25.00 H new ATOM 0 HB2 PHE B 25 3.310 14.824 -6.623 1.00 25.00 H new ATOM 0 HB3 PHE B 25 1.709 15.499 -6.855 1.00 25.00 H new ATOM 0 HD1 PHE B 25 -0.334 14.056 -6.327 1.00 25.00 H new ATOM 0 HD2 PHE B 25 3.664 12.924 -5.224 1.00 25.00 H new ATOM 0 HE1 PHE B 25 -1.256 12.416 -4.701 1.00 25.00 H new ATOM 0 HE2 PHE B 25 2.755 11.285 -3.582 1.00 25.00 H new ATOM 0 HZ PHE B 25 0.286 11.030 -3.317 1.00 25.00 H new ATOM 709 N TYR B 26 4.072 12.436 -8.289 1.00 25.00 N ATOM 710 CA TYR B 26 4.675 11.113 -8.295 1.00 25.00 C ATOM 711 C TYR B 26 5.878 11.147 -7.373 1.00 25.00 C ATOM 712 O TYR B 26 6.610 12.130 -7.345 1.00 25.00 O ATOM 713 CB TYR B 26 5.110 10.729 -9.712 1.00 25.00 C ATOM 714 CG TYR B 26 5.932 9.463 -9.738 1.00 25.00 C ATOM 715 CD1 TYR B 26 5.368 8.228 -9.361 1.00 25.00 C ATOM 716 CD2 TYR B 26 7.293 9.494 -10.106 1.00 25.00 C ATOM 717 CE1 TYR B 26 6.151 7.049 -9.348 1.00 25.00 C ATOM 718 CE2 TYR B 26 8.073 8.311 -10.110 1.00 25.00 C ATOM 719 CZ TYR B 26 7.493 7.099 -9.727 1.00 25.00 C ATOM 720 OH TYR B 26 8.258 5.958 -9.727 1.00 25.00 O ATOM 0 H TYR B 26 4.742 13.200 -8.198 1.00 25.00 H new ATOM 0 HA TYR B 26 3.953 10.371 -7.954 1.00 25.00 H new ATOM 0 HB2 TYR B 26 4.227 10.599 -10.338 1.00 25.00 H new ATOM 0 HB3 TYR B 26 5.690 11.544 -10.145 1.00 25.00 H new ATOM 0 HD1 TYR B 26 4.327 8.181 -9.079 1.00 25.00 H new ATOM 0 HD2 TYR B 26 7.747 10.432 -10.389 1.00 25.00 H new ATOM 0 HE1 TYR B 26 5.710 6.111 -9.045 1.00 25.00 H new ATOM 0 HE2 TYR B 26 9.111 8.346 -10.408 1.00 25.00 H new ATOM 0 HH TYR B 26 9.168 6.174 -10.019 1.00 25.00 H new