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= 0.751 K(o=1.6,f=-1.1) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.867 K(o=1.6,f=-4.9!) USER MOD Set 2.1: A 5 GLN : amide:sc= 0.494 K(o=0.95,f=0.03) USER MOD Set 2.2: A 15 GLN : amide:sc= 0.459 K(o=0.95,f=0.03) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.131 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.223 X(o=0.22,f=0) USER MOD Single : A 19 TYR OH : rot -118:sc= -0.226 USER MOD Single : A 21 ASN : amide:sc= 0.124 X(o=0.12,f=0) USER MOD Single : B 1 PHE N :NH3+ 142:sc= 0.0912 (180deg=0) USER MOD Single : B 3 ASN : amide:sc=-0.00524 K(o=-0.0052,f=-1.1) USER MOD Single : B 5 HIS : no HD1:sc= -2.38 K(o=-2.4,f=-6.9!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.012 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 2.285 2.700 -5.316 1.00 25.00 N ATOM 30 CA VAL A 3 3.291 2.582 -6.373 1.00 25.00 C ATOM 31 C VAL A 3 3.670 1.120 -6.554 1.00 25.00 C ATOM 32 O VAL A 3 3.837 0.638 -7.663 1.00 25.00 O ATOM 33 CB VAL A 3 4.552 3.419 -6.035 1.00 25.00 C ATOM 34 CG1 VAL A 3 5.559 3.377 -7.188 1.00 25.00 C ATOM 35 CG2 VAL A 3 4.156 4.871 -5.744 1.00 25.00 C ATOM 0 HA VAL A 3 2.867 2.967 -7.301 1.00 25.00 H new ATOM 0 HB VAL A 3 5.021 2.988 -5.150 1.00 25.00 H new ATOM 0 HG11 VAL A 3 6.435 3.971 -6.928 1.00 25.00 H new ATOM 0 HG12 VAL A 3 5.861 2.346 -7.370 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.099 3.784 -8.088 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.048 5.451 -5.508 1.00 25.00 H new ATOM 0 HG22 VAL A 3 3.667 5.297 -6.620 1.00 25.00 H new ATOM 0 HG23 VAL A 3 3.470 4.898 -4.897 1.00 25.00 H new ATOM 45 N GLU A 4 3.758 0.407 -5.443 1.00 25.00 N ATOM 46 CA GLU A 4 4.083 -1.015 -5.456 1.00 25.00 C ATOM 47 C GLU A 4 2.995 -1.802 -6.180 1.00 25.00 C ATOM 48 O GLU A 4 3.286 -2.677 -6.985 1.00 25.00 O ATOM 49 CB GLU A 4 4.197 -1.494 -4.007 1.00 25.00 C ATOM 50 CG GLU A 4 4.619 -2.939 -3.810 1.00 25.00 C ATOM 51 CD GLU A 4 4.504 -3.367 -2.374 1.00 25.00 C ATOM 52 OE1 GLU A 4 3.969 -2.692 -1.517 1.00 25.00 O ATOM 53 OE2 GLU A 4 5.015 -4.519 -2.137 1.00 25.00 O ATOM 0 H GLU A 4 3.608 0.792 -4.511 1.00 25.00 H new ATOM 0 HA GLU A 4 5.024 -1.174 -5.982 1.00 25.00 H new ATOM 0 HB2 GLU A 4 4.913 -0.855 -3.490 1.00 25.00 H new ATOM 0 HB3 GLU A 4 3.232 -1.350 -3.522 1.00 25.00 H new ATOM 0 HG2 GLU A 4 4.000 -3.586 -4.432 1.00 25.00 H new ATOM 0 HG3 GLU A 4 5.649 -3.065 -4.145 1.00 25.00 H new ATOM 61 N GLN A 5 1.746 -1.467 -5.893 1.00 25.00 N ATOM 62 CA GLN A 5 0.598 -2.137 -6.490 1.00 25.00 C ATOM 63 C GLN A 5 0.607 -1.981 -8.009 1.00 25.00 C ATOM 64 O GLN A 5 0.390 -2.937 -8.744 1.00 25.00 O ATOM 65 CB GLN A 5 -0.678 -1.538 -5.889 1.00 25.00 C ATOM 66 CG GLN A 5 -1.942 -2.332 -6.137 1.00 25.00 C ATOM 67 CD GLN A 5 -2.856 -2.299 -4.929 1.00 25.00 C ATOM 68 OE1 GLN A 5 -2.535 -2.857 -3.891 1.00 25.00 O ATOM 69 NE2 GLN A 5 -3.964 -1.622 -5.040 1.00 25.00 N ATOM 0 H GLN A 5 1.499 -0.723 -5.240 1.00 25.00 H new ATOM 0 HA GLN A 5 0.642 -3.204 -6.274 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.539 -1.433 -4.813 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -0.814 -0.534 -6.292 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -2.465 -1.927 -7.003 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.685 -3.365 -6.374 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -4.199 -1.169 -5.923 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.596 -1.545 -4.244 1.00 25.00 H new ATOM 78 N CYS A 6 0.912 -0.776 -8.467 1.00 25.00 N ATOM 79 CA CYS A 6 0.965 -0.491 -9.900 1.00 25.00 C ATOM 80 C CYS A 6 2.200 -1.086 -10.567 1.00 25.00 C ATOM 81 O CYS A 6 2.197 -1.371 -11.766 1.00 25.00 O ATOM 82 CB CYS A 6 0.940 1.018 -10.118 1.00 25.00 C ATOM 83 SG CYS A 6 -0.741 1.687 -9.912 1.00 25.00 S ATOM 0 H CYS A 6 1.127 0.023 -7.870 1.00 25.00 H new ATOM 0 HA CYS A 6 0.093 -0.956 -10.360 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.615 1.501 -9.412 1.00 25.00 H new ATOM 0 HB3 CYS A 6 1.306 1.249 -11.118 1.00 25.00 H new ATOM 88 N CYS A 7 3.256 -1.258 -9.790 1.00 25.00 N ATOM 89 CA CYS A 7 4.498 -1.814 -10.300 1.00 25.00 C ATOM 90 C CYS A 7 4.363 -3.311 -10.557 1.00 25.00 C ATOM 91 O CYS A 7 4.748 -3.800 -11.615 1.00 25.00 O ATOM 92 CB CYS A 7 5.625 -1.574 -9.286 1.00 25.00 C ATOM 93 SG CYS A 7 7.288 -2.012 -9.890 1.00 25.00 S ATOM 0 H CYS A 7 3.278 -1.019 -8.799 1.00 25.00 H new ATOM 0 HA CYS A 7 4.732 -1.319 -11.243 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.621 -0.522 -8.999 1.00 25.00 H new ATOM 0 HB3 CYS A 7 5.415 -2.151 -8.385 1.00 25.00 H new ATOM 98 N THR A 8 3.845 -4.038 -9.574 1.00 25.00 N ATOM 99 CA THR A 8 3.782 -5.499 -9.654 1.00 25.00 C ATOM 100 C THR A 8 2.521 -6.014 -10.354 1.00 25.00 C ATOM 101 O THR A 8 2.524 -7.101 -10.926 1.00 25.00 O ATOM 102 CB THR A 8 3.913 -6.138 -8.233 1.00 25.00 C ATOM 103 OG1 THR A 8 4.225 -7.525 -8.360 1.00 25.00 O ATOM 104 CG2 THR A 8 2.632 -6.011 -7.416 1.00 25.00 C ATOM 0 H THR A 8 3.463 -3.645 -8.714 1.00 25.00 H new ATOM 0 HA THR A 8 4.628 -5.806 -10.269 1.00 25.00 H new ATOM 0 HB THR A 8 4.706 -5.599 -7.714 1.00 25.00 H new ATOM 0 HG1 THR A 8 4.308 -7.924 -7.469 1.00 25.00 H new ATOM 0 HG21 THR A 8 2.777 -6.471 -6.438 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.385 -4.957 -7.288 1.00 25.00 H new ATOM 0 HG23 THR A 8 1.817 -6.514 -7.936 1.00 25.00 H new ATOM 112 N SER A 9 1.446 -5.234 -10.341 1.00 25.00 N ATOM 113 CA SER A 9 0.197 -5.668 -10.954 1.00 25.00 C ATOM 114 C SER A 9 -0.373 -4.571 -11.836 1.00 25.00 C ATOM 115 O SER A 9 0.302 -3.592 -12.128 1.00 25.00 O ATOM 116 CB SER A 9 -0.809 -6.103 -9.884 1.00 25.00 C ATOM 117 OG SER A 9 -1.864 -6.860 -10.461 1.00 25.00 O ATOM 0 H SER A 9 1.414 -4.307 -9.917 1.00 25.00 H new ATOM 0 HA SER A 9 0.403 -6.532 -11.586 1.00 25.00 H new ATOM 0 HB2 SER A 9 -0.303 -6.697 -9.123 1.00 25.00 H new ATOM 0 HB3 SER A 9 -1.217 -5.225 -9.384 1.00 25.00 H new ATOM 0 HG SER A 9 -2.494 -7.129 -9.761 1.00 25.00 H new ATOM 123 N ILE A 10 -1.527 -4.820 -12.426 1.00 25.00 N ATOM 124 CA ILE A 10 -2.058 -3.931 -13.452 1.00 25.00 C ATOM 125 C ILE A 10 -2.566 -2.653 -12.804 1.00 25.00 C ATOM 126 O ILE A 10 -3.440 -2.669 -11.940 1.00 25.00 O ATOM 127 CB ILE A 10 -3.182 -4.622 -14.272 1.00 25.00 C ATOM 128 CG1 ILE A 10 -2.632 -5.875 -14.995 1.00 25.00 C ATOM 129 CG2 ILE A 10 -3.825 -3.627 -15.269 1.00 25.00 C ATOM 130 CD1 ILE A 10 -1.582 -5.606 -16.083 1.00 25.00 C ATOM 0 H ILE A 10 -2.116 -5.626 -12.216 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.257 -3.684 -14.148 1.00 25.00 H new ATOM 0 HB ILE A 10 -3.963 -4.949 -13.586 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -2.195 -6.540 -14.250 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -3.469 -6.408 -15.447 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -4.609 -4.132 -15.832 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -4.255 -2.789 -14.720 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -3.064 -3.258 -15.957 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -1.265 -6.551 -16.524 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -2.014 -4.971 -16.857 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -0.721 -5.105 -15.641 1.00 25.00 H new ATOM 142 N CYS A 11 -1.988 -1.542 -13.223 1.00 25.00 N ATOM 143 CA CYS A 11 -2.350 -0.240 -12.699 1.00 25.00 C ATOM 144 C CYS A 11 -3.509 0.321 -13.518 1.00 25.00 C ATOM 145 O CYS A 11 -3.310 1.041 -14.496 1.00 25.00 O ATOM 146 CB CYS A 11 -1.141 0.682 -12.780 1.00 25.00 C ATOM 147 SG CYS A 11 -1.276 2.216 -11.800 1.00 25.00 S ATOM 0 H CYS A 11 -1.257 -1.518 -13.934 1.00 25.00 H new ATOM 0 HA CYS A 11 -2.661 -0.322 -11.658 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -0.260 0.132 -12.448 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -0.975 0.949 -13.824 1.00 25.00 H new ATOM 152 N SER A 12 -4.720 -0.058 -13.145 1.00 25.00 N ATOM 153 CA SER A 12 -5.920 0.408 -13.833 1.00 25.00 C ATOM 154 C SER A 12 -6.058 1.922 -13.682 1.00 25.00 C ATOM 155 O SER A 12 -5.521 2.505 -12.745 1.00 25.00 O ATOM 156 CB SER A 12 -7.142 -0.279 -13.231 1.00 25.00 C ATOM 157 OG SER A 12 -6.938 -1.679 -13.163 1.00 25.00 O ATOM 0 H SER A 12 -4.902 -0.690 -12.366 1.00 25.00 H new ATOM 0 HA SER A 12 -5.844 0.165 -14.893 1.00 25.00 H new ATOM 0 HB2 SER A 12 -7.334 0.116 -12.233 1.00 25.00 H new ATOM 0 HB3 SER A 12 -8.023 -0.062 -13.835 1.00 25.00 H new ATOM 0 HG SER A 12 -7.729 -2.106 -12.773 1.00 25.00 H new ATOM 163 N LEU A 13 -6.822 2.552 -14.565 1.00 25.00 N ATOM 164 CA LEU A 13 -7.020 4.007 -14.516 1.00 25.00 C ATOM 165 C LEU A 13 -7.584 4.490 -13.173 1.00 25.00 C ATOM 166 O LEU A 13 -7.310 5.598 -12.744 1.00 25.00 O ATOM 167 CB LEU A 13 -7.926 4.456 -15.673 1.00 25.00 C ATOM 168 CG LEU A 13 -9.403 4.020 -15.617 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.285 5.144 -15.075 1.00 25.00 C ATOM 170 CD2 LEU A 13 -9.879 3.611 -17.004 1.00 25.00 C ATOM 0 H LEU A 13 -7.317 2.085 -15.325 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.037 4.465 -14.622 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.896 5.544 -15.723 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.498 4.082 -16.603 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.481 3.167 -14.943 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.322 4.811 -15.046 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -9.960 5.408 -14.069 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.202 6.016 -15.724 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -10.924 3.304 -16.954 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.781 4.455 -17.686 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.274 2.780 -17.366 1.00 25.00 H new ATOM 182 N TYR A 14 -8.329 3.635 -12.492 1.00 25.00 N ATOM 183 CA TYR A 14 -8.899 3.973 -11.193 1.00 25.00 C ATOM 184 C TYR A 14 -7.807 4.127 -10.136 1.00 25.00 C ATOM 185 O TYR A 14 -7.873 4.994 -9.277 1.00 25.00 O ATOM 186 CB TYR A 14 -9.858 2.865 -10.778 1.00 25.00 C ATOM 187 CG TYR A 14 -10.803 2.477 -11.891 1.00 25.00 C ATOM 188 CD1 TYR A 14 -11.856 3.331 -12.280 1.00 25.00 C ATOM 189 CD2 TYR A 14 -10.643 1.253 -12.577 1.00 25.00 C ATOM 190 CE1 TYR A 14 -12.733 2.972 -13.340 1.00 25.00 C ATOM 191 CE2 TYR A 14 -11.512 0.897 -13.642 1.00 25.00 C ATOM 192 CZ TYR A 14 -12.545 1.760 -14.012 1.00 25.00 C ATOM 193 OH TYR A 14 -13.379 1.411 -15.044 1.00 25.00 O ATOM 0 H TYR A 14 -8.556 2.695 -12.818 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.426 4.924 -11.275 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -9.286 1.990 -10.468 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -10.434 3.192 -9.913 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -11.998 4.270 -11.766 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -9.850 0.579 -12.288 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.540 3.631 -13.625 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -11.374 -0.038 -14.164 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.109 0.540 -15.402 1.00 25.00 H new ATOM 203 N GLN A 15 -6.779 3.297 -10.233 1.00 25.00 N ATOM 204 CA GLN A 15 -5.640 3.367 -9.318 1.00 25.00 C ATOM 205 C GLN A 15 -4.882 4.658 -9.607 1.00 25.00 C ATOM 206 O GLN A 15 -4.446 5.356 -8.698 1.00 25.00 O ATOM 207 CB GLN A 15 -4.704 2.167 -9.529 1.00 25.00 C ATOM 208 CG GLN A 15 -5.356 0.805 -9.272 1.00 25.00 C ATOM 209 CD GLN A 15 -5.608 0.550 -7.801 1.00 25.00 C ATOM 210 OE1 GLN A 15 -4.680 0.451 -7.015 1.00 25.00 O ATOM 211 NE2 GLN A 15 -6.854 0.429 -7.426 1.00 25.00 N ATOM 0 H GLN A 15 -6.707 2.563 -10.938 1.00 25.00 H new ATOM 0 HA GLN A 15 -5.995 3.348 -8.287 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -4.329 2.190 -10.552 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -3.842 2.274 -8.871 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -6.300 0.750 -9.814 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -4.715 0.018 -9.669 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -7.604 0.518 -8.112 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -7.077 0.246 -6.448 1.00 25.00 H new ATOM 220 N LEU A 16 -4.761 4.974 -10.888 1.00 25.00 N ATOM 221 CA LEU A 16 -4.065 6.176 -11.340 1.00 25.00 C ATOM 222 C LEU A 16 -4.746 7.462 -10.859 1.00 25.00 C ATOM 223 O LEU A 16 -4.067 8.416 -10.519 1.00 25.00 O ATOM 224 CB LEU A 16 -3.923 6.170 -12.867 1.00 25.00 C ATOM 225 CG LEU A 16 -2.938 5.117 -13.410 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.054 4.973 -14.913 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.497 5.478 -13.074 1.00 25.00 C ATOM 0 H LEU A 16 -5.141 4.406 -11.645 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.071 6.161 -10.893 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -4.903 5.996 -13.310 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.597 7.157 -13.193 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.201 4.174 -12.931 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.345 4.222 -15.262 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.067 4.664 -15.172 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.834 5.929 -15.388 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.828 4.714 -13.472 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.251 6.443 -13.518 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.379 5.536 -11.992 1.00 25.00 H new ATOM 239 N GLU A 17 -6.072 7.491 -10.810 1.00 25.00 N ATOM 240 CA GLU A 17 -6.795 8.690 -10.360 1.00 25.00 C ATOM 241 C GLU A 17 -6.431 9.148 -8.939 1.00 25.00 C ATOM 242 O GLU A 17 -6.545 10.322 -8.625 1.00 25.00 O ATOM 243 CB GLU A 17 -8.307 8.464 -10.428 1.00 25.00 C ATOM 244 CG GLU A 17 -8.875 8.620 -11.826 1.00 25.00 C ATOM 245 CD GLU A 17 -10.371 8.520 -11.852 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.969 7.492 -12.013 1.00 25.00 O ATOM 247 OE2 GLU A 17 -10.967 9.651 -11.695 1.00 25.00 O ATOM 0 H GLU A 17 -6.671 6.708 -11.073 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.486 9.481 -11.043 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.535 7.463 -10.060 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.803 9.169 -9.761 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.571 9.585 -12.233 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.451 7.853 -12.475 1.00 25.00 H new ATOM 255 N ASN A 18 -5.960 8.239 -8.098 1.00 25.00 N ATOM 256 CA ASN A 18 -5.562 8.590 -6.726 1.00 25.00 C ATOM 257 C ASN A 18 -4.334 9.505 -6.697 1.00 25.00 C ATOM 258 O ASN A 18 -4.110 10.225 -5.736 1.00 25.00 O ATOM 259 CB ASN A 18 -5.263 7.335 -5.915 1.00 25.00 C ATOM 260 CG ASN A 18 -6.481 6.489 -5.690 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.320 6.796 -4.868 1.00 25.00 O ATOM 262 ND2 ASN A 18 -6.581 5.413 -6.417 1.00 25.00 N ATOM 0 H ASN A 18 -5.841 7.253 -8.332 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.402 9.127 -6.285 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.506 6.745 -6.432 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.841 7.622 -4.952 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.385 4.795 -6.306 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -5.855 5.188 -7.098 1.00 25.00 H new ATOM 269 N TYR A 19 -3.503 9.413 -7.726 1.00 25.00 N ATOM 270 CA TYR A 19 -2.277 10.210 -7.822 1.00 25.00 C ATOM 271 C TYR A 19 -2.569 11.642 -8.293 1.00 25.00 C ATOM 272 O TYR A 19 -1.659 12.465 -8.396 1.00 25.00 O ATOM 273 CB TYR A 19 -1.361 9.601 -8.865 1.00 25.00 C ATOM 274 CG TYR A 19 -0.716 8.289 -8.508 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.348 7.067 -8.801 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.560 8.262 -7.920 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.707 5.837 -8.533 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.201 7.036 -7.640 1.00 25.00 C ATOM 279 CZ TYR A 19 0.565 5.833 -7.963 1.00 25.00 C ATOM 280 OH TYR A 19 1.179 4.636 -7.723 1.00 25.00 O ATOM 0 H TYR A 19 -3.654 8.788 -8.518 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.826 10.224 -6.830 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.933 9.461 -9.782 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.572 10.320 -9.088 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.336 7.069 -9.237 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.056 9.191 -7.679 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.200 4.905 -8.768 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.178 7.027 -7.179 1.00 25.00 H new ATOM 0 HH TYR A 19 1.338 4.537 -6.761 1.00 25.00 H new ATOM 290 N CYS A 20 -3.803 11.913 -8.699 1.00 25.00 N ATOM 291 CA CYS A 20 -4.127 13.211 -9.285 1.00 25.00 C ATOM 292 C CYS A 20 -4.146 14.312 -8.230 1.00 25.00 C ATOM 293 O CYS A 20 -4.506 14.109 -7.079 1.00 25.00 O ATOM 294 CB CYS A 20 -5.479 13.176 -10.002 1.00 25.00 C ATOM 295 SG CYS A 20 -5.620 11.943 -11.345 1.00 25.00 S ATOM 0 H CYS A 20 -4.587 11.263 -8.636 1.00 25.00 H new ATOM 0 HA CYS A 20 -3.344 13.431 -10.011 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -6.257 12.977 -9.265 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -5.678 14.164 -10.416 1.00 25.00 H new ATOM 300 N ASN A 21 -3.762 15.508 -8.671 1.00 25.00 N ATOM 301 CA ASN A 21 -3.744 16.710 -7.843 1.00 25.00 C ATOM 302 C ASN A 21 -5.157 17.230 -7.594 1.00 25.00 C ATOM 303 O ASN A 21 -5.979 17.447 -8.461 1.00 25.00 O ATOM 304 CB ASN A 21 -2.883 17.785 -8.526 1.00 25.00 C ATOM 305 CG ASN A 21 -3.003 19.099 -7.822 1.00 25.00 C ATOM 306 OD1 ASN A 21 -2.731 19.266 -6.662 1.00 25.00 O ATOM 307 ND2 ASN A 21 -3.431 20.104 -8.571 1.00 25.00 N ATOM 308 OXT ASN A 21 -5.427 17.421 -6.345 1.00 25.00 O ATOM 0 H ASN A 21 -3.450 15.671 -9.628 1.00 25.00 H new ATOM 0 HA ASN A 21 -3.312 16.463 -6.873 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -1.840 17.468 -8.536 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -3.192 17.896 -9.565 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -3.534 21.034 -8.166 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -3.658 19.948 -9.553 1.00 25.00 H new ATOM 317 N PHE B 1 -8.553 2.089 -22.233 1.00 25.00 N ATOM 318 CA PHE B 1 -7.263 2.003 -21.489 1.00 25.00 C ATOM 319 C PHE B 1 -6.541 0.722 -21.861 1.00 25.00 C ATOM 320 O PHE B 1 -7.196 -0.255 -22.179 1.00 25.00 O ATOM 321 CB PHE B 1 -7.542 2.034 -19.980 1.00 25.00 C ATOM 322 CG PHE B 1 -6.315 2.260 -19.140 1.00 25.00 C ATOM 323 CD1 PHE B 1 -5.803 3.562 -18.965 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.658 1.179 -18.519 1.00 25.00 C ATOM 325 CE1 PHE B 1 -4.642 3.785 -18.188 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.494 1.392 -17.738 1.00 25.00 C ATOM 327 CZ PHE B 1 -3.986 2.697 -17.580 1.00 25.00 C ATOM 0 H1 PHE B 1 -9.283 2.498 -21.616 1.00 25.00 H new ATOM 0 H2 PHE B 1 -8.431 2.692 -23.071 1.00 25.00 H new ATOM 0 H3 PHE B 1 -8.846 1.137 -22.532 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.632 2.851 -21.754 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -8.265 2.822 -19.770 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -8.004 1.091 -19.686 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -6.303 4.399 -19.430 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -6.045 0.178 -18.639 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -4.260 4.787 -18.061 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -3.998 0.557 -17.266 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.095 2.863 -16.993 1.00 25.00 H new ATOM 339 N VAL B 2 -5.214 0.724 -21.855 1.00 25.00 N ATOM 340 CA VAL B 2 -4.441 -0.474 -22.206 1.00 25.00 C ATOM 341 C VAL B 2 -3.794 -0.988 -20.933 1.00 25.00 C ATOM 342 O VAL B 2 -3.078 -0.253 -20.258 1.00 25.00 O ATOM 343 CB VAL B 2 -3.339 -0.157 -23.263 1.00 25.00 C ATOM 344 CG1 VAL B 2 -2.544 -1.425 -23.624 1.00 25.00 C ATOM 345 CG2 VAL B 2 -3.975 0.435 -24.535 1.00 25.00 C ATOM 0 H VAL B 2 -4.646 1.536 -21.613 1.00 25.00 H new ATOM 0 HA VAL B 2 -5.105 -1.219 -22.644 1.00 25.00 H new ATOM 0 HB VAL B 2 -2.655 0.572 -22.829 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -1.781 -1.178 -24.363 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -2.066 -1.822 -22.728 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -3.220 -2.173 -24.037 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -3.195 0.652 -25.265 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -4.678 -0.282 -24.958 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -4.503 1.355 -24.284 1.00 25.00 H new ATOM 355 N ASN B 3 -4.070 -2.233 -20.579 1.00 25.00 N ATOM 356 CA ASN B 3 -3.532 -2.792 -19.345 1.00 25.00 C ATOM 357 C ASN B 3 -2.070 -3.129 -19.488 1.00 25.00 C ATOM 358 O ASN B 3 -1.676 -3.863 -20.386 1.00 25.00 O ATOM 359 CB ASN B 3 -4.243 -4.080 -18.952 1.00 25.00 C ATOM 360 CG ASN B 3 -5.655 -3.840 -18.482 1.00 25.00 C ATOM 361 OD1 ASN B 3 -5.968 -2.793 -17.937 1.00 25.00 O ATOM 362 ND2 ASN B 3 -6.513 -4.799 -18.697 1.00 25.00 N ATOM 0 H ASN B 3 -4.655 -2.870 -21.119 1.00 25.00 H new ATOM 0 HA ASN B 3 -3.681 -2.027 -18.583 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -4.258 -4.758 -19.805 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -3.680 -4.575 -18.161 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -7.485 -4.689 -18.407 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -6.212 -5.659 -19.156 1.00 25.00 H new ATOM 369 N GLN B 4 -1.279 -2.637 -18.554 1.00 25.00 N ATOM 370 CA GLN B 4 0.120 -2.978 -18.463 1.00 25.00 C ATOM 371 C GLN B 4 0.513 -2.634 -17.038 1.00 25.00 C ATOM 372 O GLN B 4 -0.095 -1.770 -16.404 1.00 25.00 O ATOM 373 CB GLN B 4 0.955 -2.182 -19.483 1.00 25.00 C ATOM 374 CG GLN B 4 0.804 -0.671 -19.370 1.00 25.00 C ATOM 375 CD GLN B 4 1.541 0.076 -20.466 1.00 25.00 C ATOM 376 OE1 GLN B 4 2.679 0.512 -20.292 1.00 25.00 O ATOM 377 NE2 GLN B 4 0.893 0.246 -21.588 1.00 25.00 N ATOM 0 H GLN B 4 -1.595 -1.986 -17.835 1.00 25.00 H new ATOM 0 HA GLN B 4 0.301 -4.028 -18.692 1.00 25.00 H new ATOM 0 HB2 GLN B 4 2.006 -2.441 -19.356 1.00 25.00 H new ATOM 0 HB3 GLN B 4 0.670 -2.490 -20.489 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.254 -0.412 -19.408 1.00 25.00 H new ATOM 0 HG3 GLN B 4 1.177 -0.344 -18.399 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -0.049 -0.130 -21.695 1.00 25.00 H new ATOM 0 HE22 GLN B 4 1.329 0.755 -22.357 1.00 25.00 H new ATOM 386 N HIS B 5 1.521 -3.316 -16.536 1.00 25.00 N ATOM 387 CA HIS B 5 2.129 -2.945 -15.258 1.00 25.00 C ATOM 388 C HIS B 5 2.842 -1.606 -15.485 1.00 25.00 C ATOM 389 O HIS B 5 3.389 -1.377 -16.564 1.00 25.00 O ATOM 390 CB HIS B 5 3.120 -4.019 -14.804 1.00 25.00 C ATOM 391 CG HIS B 5 2.504 -5.376 -14.664 1.00 25.00 C ATOM 392 ND1 HIS B 5 1.350 -5.614 -13.946 1.00 25.00 N ATOM 393 CD2 HIS B 5 2.863 -6.594 -15.138 1.00 25.00 C ATOM 394 CE1 HIS B 5 1.059 -6.910 -14.002 1.00 25.00 C ATOM 395 NE2 HIS B 5 1.963 -7.513 -14.711 1.00 25.00 N ATOM 0 H HIS B 5 1.942 -4.129 -16.985 1.00 25.00 H new ATOM 0 HA HIS B 5 1.376 -2.856 -14.475 1.00 25.00 H new ATOM 0 HB2 HIS B 5 3.940 -4.073 -15.520 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.551 -3.724 -13.848 1.00 25.00 H new ATOM 0 HD2 HIS B 5 3.725 -6.799 -15.755 1.00 25.00 H new ATOM 0 HE1 HIS B 5 0.209 -7.384 -13.534 1.00 25.00 H new ATOM 0 HE2 HIS B 5 1.992 -8.512 -14.913 1.00 25.00 H new ATOM 404 N LEU B 6 2.811 -0.718 -14.502 1.00 25.00 N ATOM 405 CA LEU B 6 3.399 0.618 -14.645 1.00 25.00 C ATOM 406 C LEU B 6 4.324 0.898 -13.466 1.00 25.00 C ATOM 407 O LEU B 6 3.866 1.047 -12.342 1.00 25.00 O ATOM 408 CB LEU B 6 2.295 1.688 -14.676 1.00 25.00 C ATOM 409 CG LEU B 6 1.283 1.689 -15.836 1.00 25.00 C ATOM 410 CD1 LEU B 6 0.245 2.773 -15.588 1.00 25.00 C ATOM 411 CD2 LEU B 6 1.936 1.964 -17.179 1.00 25.00 C ATOM 0 H LEU B 6 2.385 -0.893 -13.592 1.00 25.00 H new ATOM 0 HA LEU B 6 3.961 0.652 -15.578 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.730 1.604 -13.748 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.782 2.663 -14.665 1.00 25.00 H new ATOM 0 HG LEU B 6 0.833 0.697 -15.872 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -0.476 2.780 -16.406 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -0.272 2.573 -14.650 1.00 25.00 H new ATOM 0 HD13 LEU B 6 0.739 3.743 -15.531 1.00 25.00 H new ATOM 0 HD21 LEU B 6 1.177 1.953 -17.961 1.00 25.00 H new ATOM 0 HD22 LEU B 6 2.419 2.941 -17.155 1.00 25.00 H new ATOM 0 HD23 LEU B 6 2.681 1.196 -17.385 1.00 25.00 H new ATOM 423 N CYS B 7 5.627 0.954 -13.718 1.00 25.00 N ATOM 424 CA CYS B 7 6.593 1.128 -12.620 1.00 25.00 C ATOM 425 C CYS B 7 7.666 2.185 -12.878 1.00 25.00 C ATOM 426 O CYS B 7 8.039 2.936 -11.977 1.00 25.00 O ATOM 427 CB CYS B 7 7.265 -0.212 -12.324 1.00 25.00 C ATOM 428 SG CYS B 7 8.004 -0.278 -10.663 1.00 25.00 S ATOM 0 H CYS B 7 6.040 0.884 -14.648 1.00 25.00 H new ATOM 0 HA CYS B 7 6.018 1.487 -11.767 1.00 25.00 H new ATOM 0 HB2 CYS B 7 6.530 -1.011 -12.422 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.039 -0.398 -13.069 1.00 25.00 H new ATOM 433 N GLY B 8 8.166 2.234 -14.105 1.00 25.00 N ATOM 434 CA GLY B 8 9.172 3.220 -14.476 1.00 25.00 C ATOM 435 C GLY B 8 8.519 4.497 -14.963 1.00 25.00 C ATOM 436 O GLY B 8 7.433 4.856 -14.507 1.00 25.00 O ATOM 0 H GLY B 8 7.892 1.604 -14.859 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.809 3.436 -13.619 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.815 2.814 -15.257 1.00 25.00 H new ATOM 440 N SER B 9 9.126 5.129 -15.958 1.00 25.00 N ATOM 441 CA SER B 9 8.585 6.347 -16.578 1.00 25.00 C ATOM 442 C SER B 9 7.156 6.152 -17.082 1.00 25.00 C ATOM 443 O SER B 9 6.367 7.086 -17.105 1.00 25.00 O ATOM 444 CB SER B 9 9.474 6.732 -17.755 1.00 25.00 C ATOM 445 OG SER B 9 9.783 5.573 -18.517 1.00 25.00 O ATOM 0 H SER B 9 10.008 4.817 -16.364 1.00 25.00 H new ATOM 0 HA SER B 9 8.567 7.131 -15.821 1.00 25.00 H new ATOM 0 HB2 SER B 9 8.968 7.467 -18.381 1.00 25.00 H new ATOM 0 HB3 SER B 9 10.391 7.198 -17.394 1.00 25.00 H new ATOM 0 HG SER B 9 10.353 5.822 -19.274 1.00 25.00 H new ATOM 451 N HIS B 10 6.817 4.912 -17.407 1.00 25.00 N ATOM 452 CA HIS B 10 5.467 4.553 -17.843 1.00 25.00 C ATOM 453 C HIS B 10 4.387 5.017 -16.872 1.00 25.00 C ATOM 454 O HIS B 10 3.307 5.402 -17.292 1.00 25.00 O ATOM 455 CB HIS B 10 5.348 3.034 -17.966 1.00 25.00 C ATOM 456 CG HIS B 10 5.965 2.474 -19.203 1.00 25.00 C ATOM 457 ND1 HIS B 10 5.236 1.769 -20.161 1.00 25.00 N ATOM 458 CD2 HIS B 10 7.237 2.487 -19.673 1.00 25.00 C ATOM 459 CE1 HIS B 10 6.049 1.412 -21.138 1.00 25.00 C ATOM 460 NE2 HIS B 10 7.258 1.833 -20.868 1.00 25.00 N ATOM 0 H HIS B 10 7.466 4.125 -17.377 1.00 25.00 H new ATOM 0 HA HIS B 10 5.314 5.051 -18.801 1.00 25.00 H new ATOM 0 HB2 HIS B 10 5.817 2.572 -17.097 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.293 2.760 -17.942 1.00 25.00 H new ATOM 0 HD1 HIS B 10 4.238 1.563 -20.114 1.00 25.00 H new ATOM 0 HD2 HIS B 10 8.088 2.938 -19.184 1.00 25.00 H new ATOM 0 HE1 HIS B 10 5.762 0.860 -22.021 1.00 25.00 H new ATOM 469 N LEU B 11 4.666 4.950 -15.580 1.00 25.00 N ATOM 470 CA LEU B 11 3.675 5.311 -14.572 1.00 25.00 C ATOM 471 C LEU B 11 3.378 6.803 -14.638 1.00 25.00 C ATOM 472 O LEU B 11 2.231 7.214 -14.629 1.00 25.00 O ATOM 473 CB LEU B 11 4.193 4.907 -13.181 1.00 25.00 C ATOM 474 CG LEU B 11 3.283 5.126 -11.957 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.883 4.567 -12.143 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.930 4.444 -10.753 1.00 25.00 C ATOM 0 H LEU B 11 5.565 4.651 -15.203 1.00 25.00 H new ATOM 0 HA LEU B 11 2.744 4.778 -14.765 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.447 3.848 -13.218 1.00 25.00 H new ATOM 0 HB3 LEU B 11 5.121 5.451 -13.004 1.00 25.00 H new ATOM 0 HG LEU B 11 3.179 6.201 -11.812 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.294 4.754 -11.245 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.408 5.051 -12.996 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.941 3.493 -12.321 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.302 4.586 -9.873 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.038 3.378 -10.953 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.912 4.880 -10.572 1.00 25.00 H new ATOM 488 N VAL B 12 4.424 7.599 -14.767 1.00 25.00 N ATOM 489 CA VAL B 12 4.287 9.052 -14.846 1.00 25.00 C ATOM 490 C VAL B 12 3.613 9.455 -16.157 1.00 25.00 C ATOM 491 O VAL B 12 2.749 10.319 -16.185 1.00 25.00 O ATOM 492 CB VAL B 12 5.688 9.723 -14.749 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.575 11.239 -14.766 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.406 9.262 -13.469 1.00 25.00 C ATOM 0 H VAL B 12 5.387 7.266 -14.820 1.00 25.00 H new ATOM 0 HA VAL B 12 3.667 9.388 -14.015 1.00 25.00 H new ATOM 0 HB VAL B 12 6.270 9.418 -15.619 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.570 11.679 -14.697 1.00 25.00 H new ATOM 0 HG12 VAL B 12 5.101 11.558 -15.694 1.00 25.00 H new ATOM 0 HG13 VAL B 12 4.973 11.569 -13.919 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.385 9.737 -13.410 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.814 9.543 -12.598 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.529 8.179 -13.490 1.00 25.00 H new ATOM 504 N GLU B 13 3.991 8.795 -17.241 1.00 25.00 N ATOM 505 CA GLU B 13 3.431 9.097 -18.559 1.00 25.00 C ATOM 506 C GLU B 13 1.932 8.804 -18.597 1.00 25.00 C ATOM 507 O GLU B 13 1.171 9.500 -19.257 1.00 25.00 O ATOM 508 CB GLU B 13 4.143 8.264 -19.626 1.00 25.00 C ATOM 509 CG GLU B 13 5.583 8.705 -19.882 1.00 25.00 C ATOM 510 CD GLU B 13 6.336 7.738 -20.753 1.00 25.00 C ATOM 511 OE1 GLU B 13 6.561 6.591 -20.450 1.00 25.00 O ATOM 512 OE2 GLU B 13 6.738 8.253 -21.859 1.00 25.00 O ATOM 0 H GLU B 13 4.683 8.046 -17.239 1.00 25.00 H new ATOM 0 HA GLU B 13 3.581 10.158 -18.759 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.141 7.218 -19.320 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.581 8.325 -20.558 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.580 9.688 -20.354 1.00 25.00 H new ATOM 0 HG3 GLU B 13 6.102 8.811 -18.929 1.00 25.00 H new ATOM 520 N ALA B 14 1.509 7.780 -17.875 1.00 25.00 N ATOM 521 CA ALA B 14 0.105 7.401 -17.845 1.00 25.00 C ATOM 522 C ALA B 14 -0.703 8.408 -17.032 1.00 25.00 C ATOM 523 O ALA B 14 -1.872 8.654 -17.313 1.00 25.00 O ATOM 524 CB ALA B 14 -0.035 6.016 -17.246 1.00 25.00 C ATOM 0 H ALA B 14 2.117 7.196 -17.301 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.281 7.394 -18.864 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.088 5.734 -17.224 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.520 5.300 -17.852 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.361 6.017 -16.231 1.00 25.00 H new ATOM 530 N LEU B 15 -0.080 8.980 -16.016 1.00 25.00 N ATOM 531 CA LEU B 15 -0.760 9.931 -15.147 1.00 25.00 C ATOM 532 C LEU B 15 -1.133 11.211 -15.872 1.00 25.00 C ATOM 533 O LEU B 15 -2.173 11.793 -15.583 1.00 25.00 O ATOM 534 CB LEU B 15 0.106 10.249 -13.928 1.00 25.00 C ATOM 535 CG LEU B 15 0.134 9.148 -12.858 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.175 9.421 -11.777 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.230 9.035 -12.243 1.00 25.00 C ATOM 0 H LEU B 15 0.894 8.804 -15.771 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.688 9.461 -14.821 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.126 10.438 -14.263 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.256 11.171 -13.472 1.00 25.00 H new ATOM 0 HG LEU B 15 0.414 8.211 -13.340 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.157 8.615 -11.043 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.165 9.477 -12.231 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.948 10.366 -11.284 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.222 8.256 -11.481 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.503 9.986 -11.786 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -1.957 8.781 -13.014 1.00 25.00 H new ATOM 549 N TYR B 16 -0.352 11.601 -16.870 1.00 25.00 N ATOM 550 CA TYR B 16 -0.700 12.775 -17.678 1.00 25.00 C ATOM 551 C TYR B 16 -2.042 12.554 -18.367 1.00 25.00 C ATOM 552 O TYR B 16 -2.844 13.468 -18.489 1.00 25.00 O ATOM 553 CB TYR B 16 0.360 13.044 -18.751 1.00 25.00 C ATOM 554 CG TYR B 16 1.601 13.729 -18.231 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.615 15.123 -18.011 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.774 12.999 -17.965 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.780 15.772 -17.522 1.00 25.00 C ATOM 558 CE2 TYR B 16 3.945 13.646 -17.486 1.00 25.00 C ATOM 559 CZ TYR B 16 3.931 15.027 -17.264 1.00 25.00 C ATOM 560 OH TYR B 16 5.053 15.657 -16.791 1.00 25.00 O ATOM 0 H TYR B 16 0.514 11.135 -17.141 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.754 13.633 -17.008 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.645 12.098 -19.210 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -0.080 13.659 -19.536 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.728 15.704 -18.217 1.00 25.00 H new ATOM 0 HD2 TYR B 16 2.785 11.931 -18.127 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.775 16.838 -17.351 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.841 13.074 -17.294 1.00 25.00 H new ATOM 0 HH TYR B 16 5.768 14.999 -16.662 1.00 25.00 H new ATOM 570 N LEU B 17 -2.289 11.332 -18.810 1.00 25.00 N ATOM 571 CA LEU B 17 -3.536 11.019 -19.498 1.00 25.00 C ATOM 572 C LEU B 17 -4.733 11.000 -18.559 1.00 25.00 C ATOM 573 O LEU B 17 -5.800 11.505 -18.883 1.00 25.00 O ATOM 574 CB LEU B 17 -3.456 9.638 -20.141 1.00 25.00 C ATOM 575 CG LEU B 17 -2.328 9.369 -21.148 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.304 7.871 -21.478 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.502 10.187 -22.426 1.00 25.00 C ATOM 0 H LEU B 17 -1.649 10.544 -18.708 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.671 11.803 -20.243 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.370 8.903 -19.341 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.404 9.450 -20.645 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.382 9.671 -20.698 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.506 7.669 -22.193 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -2.128 7.300 -20.566 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.261 7.578 -21.910 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.684 9.968 -23.112 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.450 9.928 -22.897 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.496 11.249 -22.182 1.00 25.00 H new ATOM 589 N VAL B 18 -4.574 10.327 -17.429 1.00 25.00 N ATOM 590 CA VAL B 18 -5.698 10.076 -16.529 1.00 25.00 C ATOM 591 C VAL B 18 -6.059 11.323 -15.740 1.00 25.00 C ATOM 592 O VAL B 18 -7.239 11.644 -15.571 1.00 25.00 O ATOM 593 CB VAL B 18 -5.375 8.901 -15.564 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.536 8.639 -14.601 1.00 25.00 C ATOM 595 CG2 VAL B 18 -5.086 7.634 -16.379 1.00 25.00 C ATOM 0 H VAL B 18 -3.683 9.945 -17.111 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.558 9.801 -17.139 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.499 9.173 -14.975 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.280 7.812 -13.939 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.725 9.533 -14.008 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.430 8.385 -15.170 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.859 6.810 -15.702 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.960 7.381 -16.980 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.233 7.810 -17.035 1.00 25.00 H new ATOM 605 N CYS B 19 -5.054 12.044 -15.277 1.00 25.00 N ATOM 606 CA CYS B 19 -5.291 13.250 -14.499 1.00 25.00 C ATOM 607 C CYS B 19 -5.480 14.464 -15.394 1.00 25.00 C ATOM 608 O CYS B 19 -5.928 15.512 -14.931 1.00 25.00 O ATOM 609 CB CYS B 19 -4.142 13.479 -13.528 1.00 25.00 C ATOM 610 SG CYS B 19 -3.889 12.065 -12.404 1.00 25.00 S ATOM 0 H CYS B 19 -4.070 11.819 -15.424 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.213 13.111 -13.935 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.226 13.661 -14.090 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -4.340 14.376 -12.941 1.00 25.00 H new ATOM 615 N GLY B 20 -5.189 14.317 -16.680 1.00 25.00 N ATOM 616 CA GLY B 20 -5.413 15.401 -17.620 1.00 25.00 C ATOM 617 C GLY B 20 -4.837 16.739 -17.189 1.00 25.00 C ATOM 618 O GLY B 20 -3.735 16.840 -16.655 1.00 25.00 O ATOM 0 H GLY B 20 -4.802 13.467 -17.090 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.980 15.126 -18.582 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.486 15.515 -17.775 1.00 25.00 H new ATOM 622 N GLU B 21 -5.627 17.779 -17.403 1.00 25.00 N ATOM 623 CA GLU B 21 -5.234 19.153 -17.087 1.00 25.00 C ATOM 624 C GLU B 21 -5.211 19.482 -15.588 1.00 25.00 C ATOM 625 O GLU B 21 -4.819 20.577 -15.209 1.00 25.00 O ATOM 626 CB GLU B 21 -6.175 20.140 -17.806 1.00 25.00 C ATOM 627 CG GLU B 21 -7.628 20.213 -17.266 1.00 25.00 C ATOM 628 CD GLU B 21 -8.520 19.147 -17.841 1.00 25.00 C ATOM 629 OE1 GLU B 21 -8.481 17.981 -17.519 1.00 25.00 O ATOM 630 OE2 GLU B 21 -9.350 19.592 -18.714 1.00 25.00 O ATOM 0 H GLU B 21 -6.562 17.699 -17.802 1.00 25.00 H new ATOM 0 HA GLU B 21 -4.207 19.253 -17.437 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -5.737 21.136 -17.748 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -6.214 19.870 -18.861 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -7.612 20.119 -16.180 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -8.047 21.193 -17.495 1.00 25.00 H new ATOM 638 N ARG B 22 -5.660 18.565 -14.736 1.00 25.00 N ATOM 639 CA ARG B 22 -5.719 18.841 -13.292 1.00 25.00 C ATOM 640 C ARG B 22 -4.341 18.677 -12.660 1.00 25.00 C ATOM 641 O ARG B 22 -4.081 19.184 -11.571 1.00 25.00 O ATOM 642 CB ARG B 22 -6.723 17.924 -12.580 1.00 25.00 C ATOM 643 CG ARG B 22 -8.200 18.232 -12.913 1.00 25.00 C ATOM 644 CD ARG B 22 -8.705 17.479 -14.147 1.00 25.00 C ATOM 645 NE ARG B 22 -8.698 16.034 -13.905 1.00 25.00 N ATOM 646 CZ ARG B 22 -8.903 15.094 -14.821 1.00 25.00 C ATOM 647 NH1 ARG B 22 -9.133 15.371 -16.080 1.00 25.00 N ATOM 648 NH2 ARG B 22 -8.858 13.846 -14.453 1.00 25.00 N ATOM 0 H ARG B 22 -5.985 17.637 -15.008 1.00 25.00 H new ATOM 0 HA ARG B 22 -6.053 19.872 -13.173 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -6.509 16.890 -12.849 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -6.578 18.010 -11.503 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -8.822 17.972 -12.056 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -8.314 19.304 -13.076 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -9.715 17.808 -14.393 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -8.076 17.713 -15.006 1.00 25.00 H new ATOM 0 HE ARG B 22 -8.520 15.723 -12.950 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -9.160 16.342 -16.392 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -9.285 14.616 -16.749 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.669 13.608 -13.479 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -9.012 13.106 -15.138 1.00 25.00 H new ATOM 662 N GLY B 23 -3.463 17.974 -13.358 1.00 25.00 N ATOM 663 CA GLY B 23 -2.127 17.724 -12.850 1.00 25.00 C ATOM 664 C GLY B 23 -2.123 16.547 -11.896 1.00 25.00 C ATOM 665 O GLY B 23 -3.177 16.005 -11.555 1.00 25.00 O ATOM 0 H GLY B 23 -3.652 17.568 -14.275 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -1.449 17.527 -13.680 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.756 18.612 -12.339 1.00 25.00 H new ATOM 669 N PHE B 24 -0.941 16.126 -11.480 1.00 25.00 N ATOM 670 CA PHE B 24 -0.797 14.968 -10.610 1.00 25.00 C ATOM 671 C PHE B 24 0.514 15.064 -9.863 1.00 25.00 C ATOM 672 O PHE B 24 1.331 15.938 -10.151 1.00 25.00 O ATOM 673 CB PHE B 24 -0.834 13.681 -11.438 1.00 25.00 C ATOM 674 CG PHE B 24 0.321 13.527 -12.371 1.00 25.00 C ATOM 675 CD1 PHE B 24 1.496 12.892 -11.942 1.00 25.00 C ATOM 676 CD2 PHE B 24 0.238 13.992 -13.693 1.00 25.00 C ATOM 677 CE1 PHE B 24 2.580 12.720 -12.811 1.00 25.00 C ATOM 678 CE2 PHE B 24 1.321 13.830 -14.577 1.00 25.00 C ATOM 679 CZ PHE B 24 2.497 13.191 -14.140 1.00 25.00 C ATOM 0 H PHE B 24 -0.059 16.572 -11.733 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.621 14.948 -9.896 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.858 12.826 -10.762 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.759 13.658 -12.014 1.00 25.00 H new ATOM 0 HD1 PHE B 24 1.565 12.531 -10.927 1.00 25.00 H new ATOM 0 HD2 PHE B 24 -0.664 14.478 -14.034 1.00 25.00 H new ATOM 0 HE1 PHE B 24 3.478 12.228 -12.466 1.00 25.00 H new ATOM 0 HE2 PHE B 24 1.250 14.196 -15.591 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.329 13.062 -14.816 1.00 25.00 H new ATOM 689 N PHE B 25 0.724 14.141 -8.943 1.00 25.00 N ATOM 690 CA PHE B 25 1.965 14.052 -8.195 1.00 25.00 C ATOM 691 C PHE B 25 2.405 12.598 -8.263 1.00 25.00 C ATOM 692 O PHE B 25 1.610 11.711 -8.565 1.00 25.00 O ATOM 693 CB PHE B 25 1.755 14.493 -6.741 1.00 25.00 C ATOM 694 CG PHE B 25 0.729 13.672 -6.005 1.00 25.00 C ATOM 695 CD1 PHE B 25 1.102 12.486 -5.341 1.00 25.00 C ATOM 696 CD2 PHE B 25 -0.621 14.072 -5.981 1.00 25.00 C ATOM 697 CE1 PHE B 25 0.139 11.700 -4.668 1.00 25.00 C ATOM 698 CE2 PHE B 25 -1.595 13.294 -5.313 1.00 25.00 C ATOM 699 CZ PHE B 25 -1.211 12.100 -4.658 1.00 25.00 C ATOM 0 H PHE B 25 0.037 13.430 -8.692 1.00 25.00 H new ATOM 0 HA PHE B 25 2.726 14.710 -8.615 1.00 25.00 H new ATOM 0 HB2 PHE B 25 2.705 14.432 -6.211 1.00 25.00 H new ATOM 0 HB3 PHE B 25 1.449 15.539 -6.728 1.00 25.00 H new ATOM 0 HD1 PHE B 25 2.136 12.174 -5.346 1.00 25.00 H new ATOM 0 HD2 PHE B 25 -0.916 14.984 -6.479 1.00 25.00 H new ATOM 0 HE1 PHE B 25 0.438 10.794 -4.162 1.00 25.00 H new ATOM 0 HE2 PHE B 25 -2.628 13.610 -5.303 1.00 25.00 H new ATOM 0 HZ PHE B 25 -1.951 11.497 -4.152 1.00 25.00 H new ATOM 709 N TYR B 26 3.674 12.349 -7.997 1.00 25.00 N ATOM 710 CA TYR B 26 4.205 10.999 -8.017 1.00 25.00 C ATOM 711 C TYR B 26 5.316 10.934 -6.990 1.00 25.00 C ATOM 712 O TYR B 26 6.075 11.882 -6.842 1.00 25.00 O ATOM 713 CB TYR B 26 4.749 10.661 -9.409 1.00 25.00 C ATOM 714 CG TYR B 26 5.528 9.366 -9.438 1.00 25.00 C ATOM 715 CD1 TYR B 26 4.926 8.149 -9.058 1.00 25.00 C ATOM 716 CD2 TYR B 26 6.884 9.355 -9.822 1.00 25.00 C ATOM 717 CE1 TYR B 26 5.671 6.944 -9.052 1.00 25.00 C ATOM 718 CE2 TYR B 26 7.624 8.149 -9.839 1.00 25.00 C ATOM 719 CZ TYR B 26 7.011 6.954 -9.448 1.00 25.00 C ATOM 720 OH TYR B 26 7.752 5.797 -9.467 1.00 25.00 O ATOM 0 H TYR B 26 4.359 13.068 -7.764 1.00 25.00 H new ATOM 0 HA TYR B 26 3.423 10.277 -7.783 1.00 25.00 H new ATOM 0 HB2 TYR B 26 3.919 10.595 -10.112 1.00 25.00 H new ATOM 0 HB3 TYR B 26 5.391 11.473 -9.750 1.00 25.00 H new ATOM 0 HD1 TYR B 26 3.886 8.135 -8.768 1.00 25.00 H new ATOM 0 HD2 TYR B 26 7.365 10.279 -10.107 1.00 25.00 H new ATOM 0 HE1 TYR B 26 5.205 6.020 -8.742 1.00 25.00 H new ATOM 0 HE2 TYR B 26 8.658 8.151 -10.152 1.00 25.00 H new ATOM 0 HH TYR B 26 8.662 5.996 -9.770 1.00 25.00 H new