USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=14 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 9 SER OG : rot -91:sc= 0.974 USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.215 K(o=1.2,f=-2.5!) USER MOD Set 2.1: A 14 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 18 ASN :FLIP amide:sc= 0.796 F(o=-0.024,f=0.8) USER MOD Single : A 1 GLY N :NH3+ -141:sc= 0.724 (180deg=-0.0787) USER MOD Single : A 5 GLN :FLIP amide:sc= 0 F(o=-0.5,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.103 USER MOD Single : A 12 SER OG : rot 180:sc= -0.196 USER MOD Single : A 15 GLN :FLIP amide:sc=-0.00624 F(o=-0.75,f=-0.0062) USER MOD Single : A 19 TYR OH : rot 173:sc= 1.02 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ -115:sc= 0.112 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.316 K(o=-0.32,f=-1.4) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.407 K(o=-0.41,f=-1.7) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.842 -5.688 -9.621 1.00 0.00 N ATOM 2 CA GLY A 1 -1.214 -6.383 -8.457 1.00 0.00 C ATOM 3 C GLY A 1 -0.526 -5.361 -7.544 1.00 0.00 C ATOM 4 O GLY A 1 -0.414 -4.211 -7.905 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.758 -6.131 -9.837 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.989 -4.685 -9.389 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.217 -5.764 -10.449 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.973 -6.930 -7.897 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.488 -7.115 -8.809 1.00 0.00 H new ATOM 10 N ILE A 2 -0.094 -5.803 -6.390 1.00 0.00 N ATOM 11 CA ILE A 2 0.600 -4.943 -5.384 1.00 0.00 C ATOM 12 C ILE A 2 1.368 -3.671 -5.770 1.00 0.00 C ATOM 13 O ILE A 2 1.167 -2.645 -5.155 1.00 0.00 O ATOM 14 CB ILE A 2 1.587 -5.829 -4.535 1.00 0.00 C ATOM 15 CG1 ILE A 2 2.753 -6.441 -5.380 1.00 0.00 C ATOM 16 CG2 ILE A 2 0.780 -6.936 -3.795 1.00 0.00 C ATOM 17 CD1 ILE A 2 3.790 -7.094 -4.443 1.00 0.00 C ATOM 0 H ILE A 2 -0.200 -6.773 -6.092 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.274 -4.535 -4.876 1.00 0.00 H new ATOM 0 HB ILE A 2 2.070 -5.178 -3.806 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.360 -7.182 -6.076 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.228 -5.663 -5.978 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.461 -7.551 -3.207 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.047 -6.472 -3.135 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.266 -7.561 -4.525 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.600 -7.519 -5.036 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.193 -6.341 -3.765 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.311 -7.884 -3.865 1.00 0.00 H new ATOM 29 N VAL A 3 2.207 -3.756 -6.762 1.00 0.00 N ATOM 30 CA VAL A 3 3.011 -2.556 -7.187 1.00 0.00 C ATOM 31 C VAL A 3 2.538 -1.865 -8.454 1.00 0.00 C ATOM 32 O VAL A 3 3.222 -1.023 -9.004 1.00 0.00 O ATOM 33 CB VAL A 3 4.490 -3.080 -7.270 1.00 0.00 C ATOM 34 CG1 VAL A 3 4.637 -4.134 -8.384 1.00 0.00 C ATOM 35 CG2 VAL A 3 5.499 -1.940 -7.473 1.00 0.00 C ATOM 0 H VAL A 3 2.378 -4.603 -7.304 1.00 0.00 H new ATOM 0 HA VAL A 3 2.896 -1.748 -6.464 1.00 0.00 H new ATOM 0 HB VAL A 3 4.716 -3.548 -6.312 1.00 0.00 H new ATOM 0 HG11 VAL A 3 5.669 -4.482 -8.422 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.978 -4.977 -8.177 1.00 0.00 H new ATOM 0 HG13 VAL A 3 4.368 -3.690 -9.343 1.00 0.00 H new ATOM 0 HG21 VAL A 3 6.507 -2.351 -7.524 1.00 0.00 H new ATOM 0 HG22 VAL A 3 5.273 -1.415 -8.401 1.00 0.00 H new ATOM 0 HG23 VAL A 3 5.434 -1.243 -6.637 1.00 0.00 H new ATOM 45 N GLU A 4 1.366 -2.239 -8.879 1.00 0.00 N ATOM 46 CA GLU A 4 0.779 -1.630 -10.094 1.00 0.00 C ATOM 47 C GLU A 4 -0.335 -0.802 -9.460 1.00 0.00 C ATOM 48 O GLU A 4 -0.493 0.357 -9.765 1.00 0.00 O ATOM 49 CB GLU A 4 0.181 -2.694 -11.071 1.00 0.00 C ATOM 50 CG GLU A 4 0.990 -4.012 -11.098 1.00 0.00 C ATOM 51 CD GLU A 4 0.553 -4.851 -12.322 1.00 0.00 C ATOM 52 OE1 GLU A 4 -0.512 -5.440 -12.235 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.304 -4.849 -13.285 1.00 0.00 O ATOM 0 H GLU A 4 0.787 -2.948 -8.430 1.00 0.00 H new ATOM 0 HA GLU A 4 1.495 -1.081 -10.705 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.846 -2.911 -10.779 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.145 -2.276 -12.077 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.057 -3.797 -11.152 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.824 -4.574 -10.179 1.00 0.00 H new ATOM 60 N GLN A 5 -1.064 -1.442 -8.581 1.00 0.00 N ATOM 61 CA GLN A 5 -2.203 -0.822 -7.838 1.00 0.00 C ATOM 62 C GLN A 5 -1.968 0.674 -7.548 1.00 0.00 C ATOM 63 O GLN A 5 -2.761 1.519 -7.915 1.00 0.00 O ATOM 64 CB GLN A 5 -2.385 -1.647 -6.517 1.00 0.00 C ATOM 65 CG GLN A 5 -3.431 -1.038 -5.559 1.00 0.00 C ATOM 66 CD GLN A 5 -4.826 -1.012 -6.192 1.00 0.00 C ATOM 67 OE1 GLN A 5 -5.334 0.135 -6.553 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -5.463 -2.032 -6.363 1.00 0.00 N flip ATOM 0 H GLN A 5 -0.906 -2.420 -8.337 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.109 -0.855 -8.443 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.682 -2.665 -6.770 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.426 -1.714 -6.003 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.460 -1.617 -4.636 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.133 -0.024 -5.291 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.071 -2.931 -6.083 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.390 -1.989 -6.787 1.00 0.00 H new ATOM 77 N CYS A 6 -0.857 0.917 -6.897 1.00 0.00 N ATOM 78 CA CYS A 6 -0.446 2.302 -6.510 1.00 0.00 C ATOM 79 C CYS A 6 0.679 2.978 -7.308 1.00 0.00 C ATOM 80 O CYS A 6 1.023 4.082 -6.948 1.00 0.00 O ATOM 81 CB CYS A 6 -0.056 2.270 -5.009 1.00 0.00 C ATOM 82 SG CYS A 6 -1.245 1.551 -3.850 1.00 0.00 S ATOM 0 H CYS A 6 -0.200 0.192 -6.610 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.313 2.921 -6.741 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.879 1.718 -4.917 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.145 3.293 -4.692 1.00 0.00 H new ATOM 87 N CYS A 7 1.246 2.391 -8.333 1.00 0.00 N ATOM 88 CA CYS A 7 2.333 3.105 -9.084 1.00 0.00 C ATOM 89 C CYS A 7 1.723 3.412 -10.446 1.00 0.00 C ATOM 90 O CYS A 7 2.184 4.269 -11.174 1.00 0.00 O ATOM 91 CB CYS A 7 3.553 2.210 -9.234 1.00 0.00 C ATOM 92 SG CYS A 7 4.930 2.823 -10.240 1.00 0.00 S ATOM 0 H CYS A 7 1.010 1.462 -8.681 1.00 0.00 H new ATOM 0 HA CYS A 7 2.669 4.005 -8.570 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.936 1.996 -8.236 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.223 1.262 -9.659 1.00 0.00 H new ATOM 97 N THR A 8 0.681 2.668 -10.710 1.00 0.00 N ATOM 98 CA THR A 8 -0.094 2.765 -11.957 1.00 0.00 C ATOM 99 C THR A 8 -1.439 3.388 -11.534 1.00 0.00 C ATOM 100 O THR A 8 -2.479 2.791 -11.734 1.00 0.00 O ATOM 101 CB THR A 8 -0.281 1.347 -12.526 1.00 0.00 C ATOM 102 OG1 THR A 8 1.017 0.781 -12.467 1.00 0.00 O ATOM 103 CG2 THR A 8 -0.573 1.388 -14.041 1.00 0.00 C ATOM 0 H THR A 8 0.327 1.961 -10.066 1.00 0.00 H new ATOM 0 HA THR A 8 0.386 3.364 -12.730 1.00 0.00 H new ATOM 0 HB THR A 8 -1.078 0.832 -11.990 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.990 -0.135 -12.813 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.700 0.372 -14.415 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.485 1.958 -14.221 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.260 1.863 -14.559 1.00 0.00 H new ATOM 111 N SER A 9 -1.311 4.568 -10.964 1.00 0.00 N ATOM 112 CA SER A 9 -2.435 5.435 -10.439 1.00 0.00 C ATOM 113 C SER A 9 -2.056 5.752 -8.976 1.00 0.00 C ATOM 114 O SER A 9 -0.956 5.439 -8.559 1.00 0.00 O ATOM 115 CB SER A 9 -3.816 4.696 -10.441 1.00 0.00 C ATOM 116 OG SER A 9 -4.785 5.676 -10.088 1.00 0.00 O ATOM 0 H SER A 9 -0.397 5.000 -10.831 1.00 0.00 H new ATOM 0 HA SER A 9 -2.547 6.317 -11.069 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.030 4.271 -11.422 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.818 3.871 -9.729 1.00 0.00 H new ATOM 0 HG SER A 9 -5.675 5.266 -10.075 1.00 0.00 H new ATOM 122 N ILE A 10 -2.942 6.354 -8.219 1.00 0.00 N ATOM 123 CA ILE A 10 -2.593 6.671 -6.801 1.00 0.00 C ATOM 124 C ILE A 10 -2.929 5.460 -5.932 1.00 0.00 C ATOM 125 O ILE A 10 -2.049 4.965 -5.260 1.00 0.00 O ATOM 126 CB ILE A 10 -3.396 7.920 -6.290 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.218 9.197 -7.177 1.00 0.00 C ATOM 128 CG2 ILE A 10 -2.974 8.260 -4.851 1.00 0.00 C ATOM 129 CD1 ILE A 10 -1.757 9.381 -7.633 1.00 0.00 C ATOM 0 H ILE A 10 -3.876 6.635 -8.516 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.529 6.902 -6.741 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.448 7.637 -6.341 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.865 9.125 -8.051 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.537 10.076 -6.616 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.535 9.127 -4.503 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.180 7.410 -4.201 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.908 8.484 -4.828 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.678 10.279 -8.246 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.113 9.480 -6.759 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.446 8.514 -8.217 1.00 0.00 H new ATOM 141 N CYS A 11 -4.178 5.062 -6.002 1.00 0.00 N ATOM 142 CA CYS A 11 -4.797 3.894 -5.261 1.00 0.00 C ATOM 143 C CYS A 11 -5.454 4.464 -3.969 1.00 0.00 C ATOM 144 O CYS A 11 -5.265 5.638 -3.714 1.00 0.00 O ATOM 145 CB CYS A 11 -3.688 2.820 -4.934 1.00 0.00 C ATOM 146 SG CYS A 11 -2.595 3.014 -3.506 1.00 0.00 S ATOM 0 H CYS A 11 -4.855 5.541 -6.595 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.555 3.393 -5.863 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.195 1.862 -4.820 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.051 2.740 -5.815 1.00 0.00 H new ATOM 151 N SER A 12 -6.187 3.684 -3.194 1.00 0.00 N ATOM 152 CA SER A 12 -6.828 4.245 -1.941 1.00 0.00 C ATOM 153 C SER A 12 -6.350 3.581 -0.630 1.00 0.00 C ATOM 154 O SER A 12 -5.561 2.660 -0.646 1.00 0.00 O ATOM 155 CB SER A 12 -8.389 4.099 -2.057 1.00 0.00 C ATOM 156 OG SER A 12 -8.710 2.773 -1.656 1.00 0.00 O ATOM 0 H SER A 12 -6.369 2.696 -3.369 1.00 0.00 H new ATOM 0 HA SER A 12 -6.523 5.290 -1.880 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.893 4.827 -1.422 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.719 4.284 -3.079 1.00 0.00 H new ATOM 0 HG SER A 12 -9.679 2.640 -1.712 1.00 0.00 H new ATOM 162 N LEU A 13 -6.870 4.093 0.460 1.00 0.00 N ATOM 163 CA LEU A 13 -6.547 3.614 1.847 1.00 0.00 C ATOM 164 C LEU A 13 -7.094 2.221 2.208 1.00 0.00 C ATOM 165 O LEU A 13 -6.772 1.683 3.249 1.00 0.00 O ATOM 166 CB LEU A 13 -7.091 4.709 2.805 1.00 0.00 C ATOM 167 CG LEU A 13 -6.851 4.424 4.312 1.00 0.00 C ATOM 168 CD1 LEU A 13 -5.338 4.316 4.623 1.00 0.00 C ATOM 169 CD2 LEU A 13 -7.449 5.583 5.148 1.00 0.00 C ATOM 0 H LEU A 13 -7.539 4.863 0.444 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.469 3.475 1.931 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.625 5.661 2.550 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.162 4.822 2.636 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.330 3.478 4.565 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.198 4.116 5.685 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.904 3.503 4.041 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.845 5.253 4.362 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.284 5.390 6.208 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.965 6.519 4.870 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.519 5.657 4.955 1.00 0.00 H new ATOM 181 N TYR A 14 -7.897 1.679 1.336 1.00 0.00 N ATOM 182 CA TYR A 14 -8.513 0.333 1.539 1.00 0.00 C ATOM 183 C TYR A 14 -7.769 -0.554 0.577 1.00 0.00 C ATOM 184 O TYR A 14 -7.379 -1.665 0.872 1.00 0.00 O ATOM 185 CB TYR A 14 -9.971 0.336 1.151 1.00 0.00 C ATOM 186 CG TYR A 14 -10.472 -1.102 1.379 1.00 0.00 C ATOM 187 CD1 TYR A 14 -10.668 -1.588 2.658 1.00 0.00 C ATOM 188 CD2 TYR A 14 -10.702 -1.934 0.303 1.00 0.00 C ATOM 189 CE1 TYR A 14 -11.085 -2.886 2.852 1.00 0.00 C ATOM 190 CE2 TYR A 14 -11.120 -3.234 0.501 1.00 0.00 C ATOM 191 CZ TYR A 14 -11.312 -3.714 1.779 1.00 0.00 C ATOM 192 OH TYR A 14 -11.719 -5.012 2.000 1.00 0.00 O ATOM 0 H TYR A 14 -8.162 2.128 0.459 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.453 0.017 2.580 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -10.535 1.046 1.756 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -10.097 0.633 0.110 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -10.493 -0.947 3.509 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.554 -1.565 -0.701 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -11.235 -3.256 3.855 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -11.297 -3.878 -0.348 1.00 0.00 H new ATOM 0 HH TYR A 14 -11.838 -5.468 1.141 1.00 0.00 H new ATOM 202 N GLN A 15 -7.625 0.017 -0.583 1.00 0.00 N ATOM 203 CA GLN A 15 -6.907 -0.682 -1.678 1.00 0.00 C ATOM 204 C GLN A 15 -5.475 -0.919 -1.178 1.00 0.00 C ATOM 205 O GLN A 15 -4.850 -1.869 -1.600 1.00 0.00 O ATOM 206 CB GLN A 15 -6.899 0.205 -2.927 1.00 0.00 C ATOM 207 CG GLN A 15 -8.351 0.456 -3.423 1.00 0.00 C ATOM 208 CD GLN A 15 -8.892 -0.653 -4.348 1.00 0.00 C ATOM 209 OE1 GLN A 15 -8.183 -1.718 -4.621 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 -9.996 -0.550 -4.846 1.00 0.00 N flip ATOM 0 H GLN A 15 -7.977 0.945 -0.820 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.386 -1.626 -1.939 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.415 1.156 -2.703 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.316 -0.271 -3.715 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.009 0.549 -2.559 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.385 1.408 -3.954 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.570 0.270 -4.650 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -10.349 -1.284 -5.460 1.00 0.00 H new ATOM 219 N LEU A 16 -5.032 -0.048 -0.294 1.00 0.00 N ATOM 220 CA LEU A 16 -3.658 -0.148 0.288 1.00 0.00 C ATOM 221 C LEU A 16 -3.697 -0.852 1.650 1.00 0.00 C ATOM 222 O LEU A 16 -2.728 -0.895 2.380 1.00 0.00 O ATOM 223 CB LEU A 16 -3.077 1.283 0.424 1.00 0.00 C ATOM 224 CG LEU A 16 -1.573 1.257 0.843 1.00 0.00 C ATOM 225 CD1 LEU A 16 -0.758 0.237 0.003 1.00 0.00 C ATOM 226 CD2 LEU A 16 -0.976 2.650 0.618 1.00 0.00 C ATOM 0 H LEU A 16 -5.579 0.741 0.051 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.021 -0.742 -0.368 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.182 1.810 -0.524 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.652 1.840 1.164 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.520 0.962 1.891 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.283 0.250 0.325 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.170 -0.762 0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.814 0.507 -1.052 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.075 2.646 0.907 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.062 2.917 -0.435 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.516 3.379 1.222 1.00 0.00 H new ATOM 238 N GLU A 17 -4.841 -1.398 1.935 1.00 0.00 N ATOM 239 CA GLU A 17 -5.070 -2.137 3.210 1.00 0.00 C ATOM 240 C GLU A 17 -4.931 -3.608 2.802 1.00 0.00 C ATOM 241 O GLU A 17 -4.338 -4.394 3.511 1.00 0.00 O ATOM 242 CB GLU A 17 -6.478 -1.862 3.717 1.00 0.00 C ATOM 243 CG GLU A 17 -6.643 -2.320 5.177 1.00 0.00 C ATOM 244 CD GLU A 17 -6.358 -3.819 5.396 1.00 0.00 C ATOM 245 OE1 GLU A 17 -7.004 -4.600 4.716 1.00 0.00 O ATOM 246 OE2 GLU A 17 -5.511 -4.106 6.224 1.00 0.00 O ATOM 0 H GLU A 17 -5.654 -1.363 1.320 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.382 -1.851 4.006 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.693 -0.796 3.641 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.202 -2.379 3.087 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.973 -1.737 5.809 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.660 -2.102 5.504 1.00 0.00 H new ATOM 253 N ASN A 18 -5.512 -3.871 1.654 1.00 0.00 N ATOM 254 CA ASN A 18 -5.562 -5.200 0.969 1.00 0.00 C ATOM 255 C ASN A 18 -4.215 -5.777 0.475 1.00 0.00 C ATOM 256 O ASN A 18 -3.993 -6.102 -0.677 1.00 0.00 O ATOM 257 CB ASN A 18 -6.528 -5.075 -0.216 1.00 0.00 C ATOM 258 CG ASN A 18 -7.992 -4.922 0.230 1.00 0.00 C ATOM 259 OD1 ASN A 18 -8.334 -4.847 1.489 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 -8.878 -4.872 -0.600 1.00 0.00 N flip ATOM 0 H ASN A 18 -5.995 -3.146 1.123 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.890 -5.912 1.726 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.245 -4.215 -0.822 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.435 -5.956 -0.851 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.651 -4.927 -1.593 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.849 -4.775 -0.304 1.00 0.00 H new ATOM 267 N TYR A 19 -3.371 -5.852 1.447 1.00 0.00 N ATOM 268 CA TYR A 19 -1.984 -6.370 1.358 1.00 0.00 C ATOM 269 C TYR A 19 -1.961 -7.307 2.573 1.00 0.00 C ATOM 270 O TYR A 19 -1.396 -8.381 2.514 1.00 0.00 O ATOM 271 CB TYR A 19 -0.968 -5.207 1.471 1.00 0.00 C ATOM 272 CG TYR A 19 -0.963 -4.427 0.132 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.953 -3.504 -0.146 1.00 0.00 C ATOM 274 CD2 TYR A 19 0.022 -4.649 -0.829 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.949 -2.835 -1.343 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.001 -3.959 -2.028 1.00 0.00 C ATOM 277 CZ TYR A 19 -0.991 -3.047 -2.284 1.00 0.00 C ATOM 278 OH TYR A 19 -1.056 -2.335 -3.462 1.00 0.00 O ATOM 0 H TYR A 19 -3.611 -5.545 2.390 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.717 -6.865 0.424 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.239 -4.546 2.294 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.028 -5.594 1.688 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.729 -3.310 0.579 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.808 -5.364 -0.636 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.731 -2.118 -1.544 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.766 -4.140 -2.767 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.246 -2.499 -3.988 1.00 0.00 H new ATOM 288 N CYS A 20 -2.581 -6.855 3.646 1.00 0.00 N ATOM 289 CA CYS A 20 -2.678 -7.642 4.920 1.00 0.00 C ATOM 290 C CYS A 20 -4.189 -7.780 5.189 1.00 0.00 C ATOM 291 O CYS A 20 -4.972 -7.446 4.321 1.00 0.00 O ATOM 292 CB CYS A 20 -2.087 -6.899 6.084 1.00 0.00 C ATOM 293 SG CYS A 20 -2.978 -5.489 6.783 1.00 0.00 S ATOM 0 H CYS A 20 -3.037 -5.944 3.688 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.146 -8.588 4.818 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.933 -7.619 6.887 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.102 -6.545 5.780 1.00 0.00 H new ATOM 298 N ASN A 21 -4.525 -8.264 6.369 1.00 0.00 N ATOM 299 CA ASN A 21 -5.933 -8.490 6.872 1.00 0.00 C ATOM 300 C ASN A 21 -6.141 -9.986 7.144 1.00 0.00 C ATOM 301 O ASN A 21 -5.558 -10.551 8.047 1.00 0.00 O ATOM 302 CB ASN A 21 -7.014 -8.032 5.842 1.00 0.00 C ATOM 303 CG ASN A 21 -8.386 -8.056 6.505 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.156 -8.984 6.372 1.00 0.00 O ATOM 305 ND2 ASN A 21 -8.711 -7.032 7.245 1.00 0.00 N ATOM 0 H ASN A 21 -3.821 -8.532 7.057 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.048 -7.897 7.780 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.788 -7.028 5.484 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.006 -8.690 4.973 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.616 -7.009 7.715 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.060 -6.254 7.354 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 -1.860 9.182 5.534 1.00 0.00 N ATOM 314 CA PHE B 1 -2.150 8.832 4.117 1.00 0.00 C ATOM 315 C PHE B 1 -1.337 9.746 3.191 1.00 0.00 C ATOM 316 O PHE B 1 -0.801 10.760 3.593 1.00 0.00 O ATOM 317 CB PHE B 1 -3.667 9.015 3.830 1.00 0.00 C ATOM 318 CG PHE B 1 -4.080 8.366 2.492 1.00 0.00 C ATOM 319 CD1 PHE B 1 -3.937 7.004 2.295 1.00 0.00 C ATOM 320 CD2 PHE B 1 -4.605 9.132 1.465 1.00 0.00 C ATOM 321 CE1 PHE B 1 -4.310 6.420 1.099 1.00 0.00 C ATOM 322 CE2 PHE B 1 -4.979 8.550 0.268 1.00 0.00 C ATOM 323 CZ PHE B 1 -4.831 7.193 0.088 1.00 0.00 C ATOM 0 H1 PHE B 1 -1.385 8.382 5.999 1.00 0.00 H new ATOM 0 H2 PHE B 1 -1.241 10.017 5.566 1.00 0.00 H new ATOM 0 H3 PHE B 1 -2.750 9.392 6.029 1.00 0.00 H new ATOM 0 HA PHE B 1 -1.875 7.793 3.937 1.00 0.00 H new ATOM 0 HB2 PHE B 1 -4.246 8.574 4.642 1.00 0.00 H new ATOM 0 HB3 PHE B 1 -3.907 10.078 3.808 1.00 0.00 H new ATOM 0 HD1 PHE B 1 -3.529 6.390 3.085 1.00 0.00 H new ATOM 0 HD2 PHE B 1 -4.724 10.197 1.601 1.00 0.00 H new ATOM 0 HE1 PHE B 1 -4.192 5.356 0.958 1.00 0.00 H new ATOM 0 HE2 PHE B 1 -5.387 9.159 -0.525 1.00 0.00 H new ATOM 0 HZ PHE B 1 -5.124 6.736 -0.846 1.00 0.00 H new ATOM 335 N VAL B 2 -1.285 9.318 1.961 1.00 0.00 N ATOM 336 CA VAL B 2 -0.555 10.051 0.886 1.00 0.00 C ATOM 337 C VAL B 2 -1.437 9.896 -0.356 1.00 0.00 C ATOM 338 O VAL B 2 -2.283 9.027 -0.422 1.00 0.00 O ATOM 339 CB VAL B 2 0.842 9.413 0.650 1.00 0.00 C ATOM 340 CG1 VAL B 2 1.636 10.145 -0.448 1.00 0.00 C ATOM 341 CG2 VAL B 2 1.674 9.466 1.961 1.00 0.00 C ATOM 0 H VAL B 2 -1.735 8.459 1.645 1.00 0.00 H new ATOM 0 HA VAL B 2 -0.382 11.097 1.139 1.00 0.00 H new ATOM 0 HB VAL B 2 0.672 8.384 0.334 1.00 0.00 H new ATOM 0 HG11 VAL B 2 2.605 9.664 -0.578 1.00 0.00 H new ATOM 0 HG12 VAL B 2 1.082 10.104 -1.386 1.00 0.00 H new ATOM 0 HG13 VAL B 2 1.783 11.185 -0.158 1.00 0.00 H new ATOM 0 HG21 VAL B 2 2.652 9.017 1.789 1.00 0.00 H new ATOM 0 HG22 VAL B 2 1.800 10.504 2.270 1.00 0.00 H new ATOM 0 HG23 VAL B 2 1.154 8.914 2.744 1.00 0.00 H new ATOM 351 N ASN B 3 -1.190 10.751 -1.304 1.00 0.00 N ATOM 352 CA ASN B 3 -1.965 10.742 -2.587 1.00 0.00 C ATOM 353 C ASN B 3 -0.936 10.862 -3.719 1.00 0.00 C ATOM 354 O ASN B 3 -0.949 11.797 -4.497 1.00 0.00 O ATOM 355 CB ASN B 3 -2.942 11.939 -2.558 1.00 0.00 C ATOM 356 CG ASN B 3 -3.872 11.814 -1.336 1.00 0.00 C ATOM 357 OD1 ASN B 3 -3.476 12.041 -0.210 1.00 0.00 O ATOM 358 ND2 ASN B 3 -5.112 11.450 -1.517 1.00 0.00 N ATOM 0 H ASN B 3 -0.471 11.472 -1.249 1.00 0.00 H new ATOM 0 HA ASN B 3 -2.552 9.835 -2.732 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -2.386 12.875 -2.511 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -3.530 11.964 -3.475 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -5.739 11.358 -0.717 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -5.455 11.257 -2.458 1.00 0.00 H new ATOM 365 N GLN B 4 -0.067 9.885 -3.768 1.00 0.00 N ATOM 366 CA GLN B 4 1.018 9.829 -4.791 1.00 0.00 C ATOM 367 C GLN B 4 1.181 8.358 -5.245 1.00 0.00 C ATOM 368 O GLN B 4 0.412 7.500 -4.854 1.00 0.00 O ATOM 369 CB GLN B 4 2.257 10.393 -4.075 1.00 0.00 C ATOM 370 CG GLN B 4 3.468 10.682 -4.985 1.00 0.00 C ATOM 371 CD GLN B 4 4.643 11.056 -4.085 1.00 0.00 C ATOM 372 OE1 GLN B 4 4.701 12.124 -3.511 1.00 0.00 O ATOM 373 NE2 GLN B 4 5.605 10.185 -3.935 1.00 0.00 N ATOM 0 H GLN B 4 -0.066 9.098 -3.119 1.00 0.00 H new ATOM 0 HA GLN B 4 0.824 10.405 -5.696 1.00 0.00 H new ATOM 0 HB2 GLN B 4 1.975 11.316 -3.569 1.00 0.00 H new ATOM 0 HB3 GLN B 4 2.563 9.687 -3.303 1.00 0.00 H new ATOM 0 HG2 GLN B 4 3.711 9.807 -5.588 1.00 0.00 H new ATOM 0 HG3 GLN B 4 3.242 11.493 -5.677 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.559 9.287 -4.416 1.00 0.00 H new ATOM 0 HE22 GLN B 4 6.402 10.403 -3.337 1.00 0.00 H new ATOM 382 N HIS B 5 2.179 8.114 -6.060 1.00 0.00 N ATOM 383 CA HIS B 5 2.462 6.739 -6.569 1.00 0.00 C ATOM 384 C HIS B 5 3.539 6.189 -5.593 1.00 0.00 C ATOM 385 O HIS B 5 4.407 6.935 -5.166 1.00 0.00 O ATOM 386 CB HIS B 5 3.006 6.843 -8.014 1.00 0.00 C ATOM 387 CG HIS B 5 1.995 7.551 -8.910 1.00 0.00 C ATOM 388 ND1 HIS B 5 1.061 6.951 -9.565 1.00 0.00 N ATOM 389 CD2 HIS B 5 1.836 8.886 -9.228 1.00 0.00 C ATOM 390 CE1 HIS B 5 0.371 7.818 -10.230 1.00 0.00 C ATOM 391 NE2 HIS B 5 0.816 9.036 -10.051 1.00 0.00 N ATOM 0 H HIS B 5 2.823 8.829 -6.400 1.00 0.00 H new ATOM 0 HA HIS B 5 1.587 6.090 -6.605 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.949 7.389 -8.016 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.213 5.847 -8.404 1.00 0.00 H new ATOM 0 HD1 HIS B 5 0.892 5.945 -9.559 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.456 9.689 -8.857 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.471 7.568 -10.858 1.00 0.00 H new ATOM 399 N LEU B 6 3.436 4.912 -5.283 1.00 0.00 N ATOM 400 CA LEU B 6 4.408 4.246 -4.338 1.00 0.00 C ATOM 401 C LEU B 6 5.350 3.199 -4.955 1.00 0.00 C ATOM 402 O LEU B 6 5.911 2.369 -4.266 1.00 0.00 O ATOM 403 CB LEU B 6 3.588 3.580 -3.188 1.00 0.00 C ATOM 404 CG LEU B 6 2.934 4.599 -2.214 1.00 0.00 C ATOM 405 CD1 LEU B 6 1.752 3.915 -1.493 1.00 0.00 C ATOM 406 CD2 LEU B 6 3.925 4.988 -1.095 1.00 0.00 C ATOM 0 H LEU B 6 2.712 4.294 -5.648 1.00 0.00 H new ATOM 0 HA LEU B 6 5.070 5.040 -3.992 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.808 2.956 -3.624 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.244 2.920 -2.621 1.00 0.00 H new ATOM 0 HG LEU B 6 2.629 5.470 -2.794 1.00 0.00 H new ATOM 0 HD11 LEU B 6 1.286 4.622 -0.807 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.018 3.586 -2.229 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.116 3.053 -0.934 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.451 5.702 -0.422 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.211 4.097 -0.536 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.813 5.440 -1.537 1.00 0.00 H new ATOM 418 N CYS B 7 5.478 3.312 -6.241 1.00 0.00 N ATOM 419 CA CYS B 7 6.344 2.430 -7.093 1.00 0.00 C ATOM 420 C CYS B 7 7.398 1.535 -6.397 1.00 0.00 C ATOM 421 O CYS B 7 8.574 1.843 -6.381 1.00 0.00 O ATOM 422 CB CYS B 7 6.994 3.359 -8.117 1.00 0.00 C ATOM 423 SG CYS B 7 5.814 4.270 -9.139 1.00 0.00 S ATOM 0 H CYS B 7 4.987 4.026 -6.778 1.00 0.00 H new ATOM 0 HA CYS B 7 5.691 1.669 -7.521 1.00 0.00 H new ATOM 0 HB2 CYS B 7 7.631 4.072 -7.593 1.00 0.00 H new ATOM 0 HB3 CYS B 7 7.642 2.770 -8.766 1.00 0.00 H new ATOM 428 N GLY B 8 6.896 0.455 -5.851 1.00 0.00 N ATOM 429 CA GLY B 8 7.684 -0.585 -5.115 1.00 0.00 C ATOM 430 C GLY B 8 9.005 -0.196 -4.462 1.00 0.00 C ATOM 431 O GLY B 8 10.005 0.012 -5.116 1.00 0.00 O ATOM 0 H GLY B 8 5.900 0.240 -5.891 1.00 0.00 H new ATOM 0 HA2 GLY B 8 7.041 -0.993 -4.335 1.00 0.00 H new ATOM 0 HA3 GLY B 8 7.890 -1.395 -5.814 1.00 0.00 H new ATOM 435 N SER B 9 8.888 -0.138 -3.163 1.00 0.00 N ATOM 436 CA SER B 9 9.941 0.206 -2.153 1.00 0.00 C ATOM 437 C SER B 9 9.377 1.339 -1.326 1.00 0.00 C ATOM 438 O SER B 9 9.739 1.503 -0.177 1.00 0.00 O ATOM 439 CB SER B 9 11.291 0.705 -2.784 1.00 0.00 C ATOM 440 OG SER B 9 10.972 1.900 -3.484 1.00 0.00 O ATOM 0 H SER B 9 7.995 -0.341 -2.713 1.00 0.00 H new ATOM 0 HA SER B 9 10.174 -0.695 -1.585 1.00 0.00 H new ATOM 0 HB2 SER B 9 12.038 0.891 -2.012 1.00 0.00 H new ATOM 0 HB3 SER B 9 11.708 -0.043 -3.458 1.00 0.00 H new ATOM 0 HG SER B 9 10.737 1.684 -4.410 1.00 0.00 H new ATOM 446 N HIS B 10 8.504 2.091 -1.941 1.00 0.00 N ATOM 447 CA HIS B 10 7.884 3.223 -1.195 1.00 0.00 C ATOM 448 C HIS B 10 6.624 2.602 -0.648 1.00 0.00 C ATOM 449 O HIS B 10 6.200 2.940 0.434 1.00 0.00 O ATOM 450 CB HIS B 10 7.466 4.343 -2.068 1.00 0.00 C ATOM 451 CG HIS B 10 8.687 5.139 -2.551 1.00 0.00 C ATOM 452 ND1 HIS B 10 9.820 4.639 -2.932 1.00 0.00 N ATOM 453 CD2 HIS B 10 8.862 6.506 -2.692 1.00 0.00 C ATOM 454 CE1 HIS B 10 10.624 5.594 -3.276 1.00 0.00 C ATOM 455 NE2 HIS B 10 10.073 6.772 -3.143 1.00 0.00 N ATOM 0 H HIS B 10 8.198 1.975 -2.907 1.00 0.00 H new ATOM 0 HA HIS B 10 8.585 3.637 -0.470 1.00 0.00 H new ATOM 0 HB2 HIS B 10 6.915 3.956 -2.925 1.00 0.00 H new ATOM 0 HB3 HIS B 10 6.788 5.001 -1.524 1.00 0.00 H new ATOM 0 HD1 HIS B 10 10.044 3.644 -2.957 1.00 0.00 H new ATOM 0 HD2 HIS B 10 8.112 7.250 -2.465 1.00 0.00 H new ATOM 0 HE1 HIS B 10 11.632 5.436 -3.631 1.00 0.00 H new ATOM 463 N LEU B 11 6.042 1.724 -1.429 1.00 0.00 N ATOM 464 CA LEU B 11 4.804 1.008 -1.010 1.00 0.00 C ATOM 465 C LEU B 11 5.090 0.494 0.368 1.00 0.00 C ATOM 466 O LEU B 11 4.340 0.756 1.266 1.00 0.00 O ATOM 467 CB LEU B 11 4.537 -0.181 -1.909 1.00 0.00 C ATOM 468 CG LEU B 11 3.494 0.147 -2.935 1.00 0.00 C ATOM 469 CD1 LEU B 11 3.346 -1.086 -3.822 1.00 0.00 C ATOM 470 CD2 LEU B 11 2.129 0.426 -2.248 1.00 0.00 C ATOM 0 H LEU B 11 6.383 1.471 -2.357 1.00 0.00 H new ATOM 0 HA LEU B 11 3.940 1.670 -1.056 1.00 0.00 H new ATOM 0 HB2 LEU B 11 5.460 -0.481 -2.406 1.00 0.00 H new ATOM 0 HB3 LEU B 11 4.208 -1.029 -1.309 1.00 0.00 H new ATOM 0 HG LEU B 11 3.786 1.030 -3.503 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.594 -0.895 -4.588 1.00 0.00 H new ATOM 0 HD12 LEU B 11 4.301 -1.308 -4.298 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.037 -1.936 -3.214 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.382 0.663 -3.006 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.814 -0.457 -1.692 1.00 0.00 H new ATOM 0 HD23 LEU B 11 2.231 1.268 -1.564 1.00 0.00 H new ATOM 482 N VAL B 12 6.187 -0.208 0.423 1.00 0.00 N ATOM 483 CA VAL B 12 6.749 -0.853 1.637 1.00 0.00 C ATOM 484 C VAL B 12 6.807 0.089 2.852 1.00 0.00 C ATOM 485 O VAL B 12 7.017 -0.387 3.951 1.00 0.00 O ATOM 486 CB VAL B 12 8.177 -1.360 1.271 1.00 0.00 C ATOM 487 CG1 VAL B 12 8.935 -1.934 2.492 1.00 0.00 C ATOM 488 CG2 VAL B 12 8.112 -2.451 0.180 1.00 0.00 C ATOM 0 H VAL B 12 6.762 -0.370 -0.404 1.00 0.00 H new ATOM 0 HA VAL B 12 6.095 -1.673 1.935 1.00 0.00 H new ATOM 0 HB VAL B 12 8.719 -0.489 0.904 1.00 0.00 H new ATOM 0 HG11 VAL B 12 9.923 -2.272 2.181 1.00 0.00 H new ATOM 0 HG12 VAL B 12 9.039 -1.160 3.252 1.00 0.00 H new ATOM 0 HG13 VAL B 12 8.377 -2.775 2.904 1.00 0.00 H new ATOM 0 HG21 VAL B 12 9.121 -2.788 -0.058 1.00 0.00 H new ATOM 0 HG22 VAL B 12 7.524 -3.294 0.543 1.00 0.00 H new ATOM 0 HG23 VAL B 12 7.645 -2.042 -0.716 1.00 0.00 H new ATOM 498 N GLU B 13 6.610 1.374 2.661 1.00 0.00 N ATOM 499 CA GLU B 13 6.677 2.310 3.809 1.00 0.00 C ATOM 500 C GLU B 13 5.228 2.608 4.078 1.00 0.00 C ATOM 501 O GLU B 13 4.786 2.636 5.207 1.00 0.00 O ATOM 502 CB GLU B 13 7.444 3.572 3.387 1.00 0.00 C ATOM 503 CG GLU B 13 7.827 4.447 4.613 1.00 0.00 C ATOM 504 CD GLU B 13 6.590 4.852 5.449 1.00 0.00 C ATOM 505 OE1 GLU B 13 5.761 5.554 4.892 1.00 0.00 O ATOM 506 OE2 GLU B 13 6.539 4.431 6.595 1.00 0.00 O ATOM 0 H GLU B 13 6.407 1.805 1.759 1.00 0.00 H new ATOM 0 HA GLU B 13 7.191 1.918 4.687 1.00 0.00 H new ATOM 0 HB2 GLU B 13 8.347 3.286 2.847 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.833 4.156 2.699 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.527 3.899 5.244 1.00 0.00 H new ATOM 0 HG3 GLU B 13 8.342 5.345 4.270 1.00 0.00 H new ATOM 513 N ALA B 14 4.526 2.802 2.997 1.00 0.00 N ATOM 514 CA ALA B 14 3.086 3.106 3.099 1.00 0.00 C ATOM 515 C ALA B 14 2.351 1.791 3.403 1.00 0.00 C ATOM 516 O ALA B 14 1.169 1.784 3.682 1.00 0.00 O ATOM 517 CB ALA B 14 2.615 3.720 1.752 1.00 0.00 C ATOM 0 H ALA B 14 4.896 2.761 2.047 1.00 0.00 H new ATOM 0 HA ALA B 14 2.877 3.823 3.893 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.551 3.951 1.810 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.175 4.634 1.553 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.788 3.006 0.947 1.00 0.00 H new ATOM 523 N LEU B 15 3.110 0.727 3.338 1.00 0.00 N ATOM 524 CA LEU B 15 2.616 -0.640 3.596 1.00 0.00 C ATOM 525 C LEU B 15 3.031 -0.980 5.030 1.00 0.00 C ATOM 526 O LEU B 15 2.302 -1.620 5.758 1.00 0.00 O ATOM 527 CB LEU B 15 3.267 -1.480 2.513 1.00 0.00 C ATOM 528 CG LEU B 15 2.999 -2.972 2.633 1.00 0.00 C ATOM 529 CD1 LEU B 15 1.472 -3.275 2.688 1.00 0.00 C ATOM 530 CD2 LEU B 15 3.623 -3.684 1.415 1.00 0.00 C ATOM 0 H LEU B 15 4.102 0.765 3.103 1.00 0.00 H new ATOM 0 HA LEU B 15 1.538 -0.797 3.546 1.00 0.00 H new ATOM 0 HB2 LEU B 15 2.913 -1.136 1.541 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.344 -1.313 2.538 1.00 0.00 H new ATOM 0 HG LEU B 15 3.444 -3.334 3.560 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.317 -4.351 2.774 1.00 0.00 H new ATOM 0 HD12 LEU B 15 1.033 -2.775 3.551 1.00 0.00 H new ATOM 0 HD13 LEU B 15 0.996 -2.911 1.777 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.439 -4.756 1.487 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.174 -3.299 0.499 1.00 0.00 H new ATOM 0 HD23 LEU B 15 4.697 -3.501 1.397 1.00 0.00 H new ATOM 542 N TYR B 16 4.202 -0.532 5.385 1.00 0.00 N ATOM 543 CA TYR B 16 4.754 -0.765 6.757 1.00 0.00 C ATOM 544 C TYR B 16 3.843 -0.055 7.763 1.00 0.00 C ATOM 545 O TYR B 16 3.449 -0.592 8.776 1.00 0.00 O ATOM 546 CB TYR B 16 6.176 -0.177 6.816 1.00 0.00 C ATOM 547 CG TYR B 16 6.552 0.237 8.246 1.00 0.00 C ATOM 548 CD1 TYR B 16 7.023 -0.675 9.166 1.00 0.00 C ATOM 549 CD2 TYR B 16 6.405 1.558 8.621 1.00 0.00 C ATOM 550 CE1 TYR B 16 7.344 -0.264 10.448 1.00 0.00 C ATOM 551 CE2 TYR B 16 6.723 1.967 9.894 1.00 0.00 C ATOM 552 CZ TYR B 16 7.195 1.060 10.816 1.00 0.00 C ATOM 553 OH TYR B 16 7.520 1.473 12.091 1.00 0.00 O ATOM 0 H TYR B 16 4.818 -0.001 4.769 1.00 0.00 H new ATOM 0 HA TYR B 16 4.797 -1.828 6.992 1.00 0.00 H new ATOM 0 HB2 TYR B 16 6.891 -0.913 6.449 1.00 0.00 H new ATOM 0 HB3 TYR B 16 6.241 0.688 6.156 1.00 0.00 H new ATOM 0 HD1 TYR B 16 7.142 -1.711 8.886 1.00 0.00 H new ATOM 0 HD2 TYR B 16 6.036 2.278 7.906 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.713 -0.982 11.165 1.00 0.00 H new ATOM 0 HE2 TYR B 16 6.602 3.004 10.172 1.00 0.00 H new ATOM 0 HH TYR B 16 7.354 2.435 12.175 1.00 0.00 H new ATOM 563 N LEU B 17 3.552 1.166 7.422 1.00 0.00 N ATOM 564 CA LEU B 17 2.687 2.044 8.254 1.00 0.00 C ATOM 565 C LEU B 17 1.216 1.634 8.253 1.00 0.00 C ATOM 566 O LEU B 17 0.476 2.078 9.110 1.00 0.00 O ATOM 567 CB LEU B 17 2.824 3.461 7.705 1.00 0.00 C ATOM 568 CG LEU B 17 2.010 4.515 8.521 1.00 0.00 C ATOM 569 CD1 LEU B 17 2.327 4.440 10.043 1.00 0.00 C ATOM 570 CD2 LEU B 17 2.380 5.920 8.013 1.00 0.00 C ATOM 0 H LEU B 17 3.892 1.608 6.568 1.00 0.00 H new ATOM 0 HA LEU B 17 3.016 1.965 9.290 1.00 0.00 H new ATOM 0 HB2 LEU B 17 3.877 3.744 7.705 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.490 3.476 6.668 1.00 0.00 H new ATOM 0 HG LEU B 17 0.949 4.306 8.383 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.740 5.189 10.574 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.075 3.448 10.419 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.388 4.630 10.203 1.00 0.00 H new ATOM 0 HD21 LEU B 17 1.820 6.669 8.573 1.00 0.00 H new ATOM 0 HD22 LEU B 17 3.448 6.087 8.152 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.135 6.000 6.954 1.00 0.00 H new ATOM 582 N VAL B 18 0.827 0.800 7.320 1.00 0.00 N ATOM 583 CA VAL B 18 -0.611 0.403 7.287 1.00 0.00 C ATOM 584 C VAL B 18 -0.918 -0.992 7.809 1.00 0.00 C ATOM 585 O VAL B 18 -1.845 -1.212 8.564 1.00 0.00 O ATOM 586 CB VAL B 18 -1.109 0.512 5.816 1.00 0.00 C ATOM 587 CG1 VAL B 18 -0.801 -0.732 4.950 1.00 0.00 C ATOM 588 CG2 VAL B 18 -2.627 0.786 5.802 1.00 0.00 C ATOM 0 H VAL B 18 1.423 0.389 6.601 1.00 0.00 H new ATOM 0 HA VAL B 18 -1.128 1.083 7.965 1.00 0.00 H new ATOM 0 HB VAL B 18 -0.557 1.339 5.370 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.180 -0.575 3.940 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.277 -0.891 4.912 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.282 -1.607 5.387 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -2.974 0.862 4.771 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.149 -0.031 6.301 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -2.833 1.721 6.324 1.00 0.00 H new ATOM 598 N CYS B 19 -0.081 -1.879 7.363 1.00 0.00 N ATOM 599 CA CYS B 19 -0.180 -3.312 7.712 1.00 0.00 C ATOM 600 C CYS B 19 1.088 -3.854 8.357 1.00 0.00 C ATOM 601 O CYS B 19 1.247 -5.050 8.465 1.00 0.00 O ATOM 602 CB CYS B 19 -0.498 -4.052 6.423 1.00 0.00 C ATOM 603 SG CYS B 19 -2.171 -3.960 5.749 1.00 0.00 S ATOM 0 H CYS B 19 0.699 -1.656 6.745 1.00 0.00 H new ATOM 0 HA CYS B 19 -0.961 -3.455 8.459 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.186 -3.687 5.657 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.265 -5.105 6.582 1.00 0.00 H new ATOM 608 N GLY B 20 1.956 -2.973 8.771 1.00 0.00 N ATOM 609 CA GLY B 20 3.224 -3.418 9.413 1.00 0.00 C ATOM 610 C GLY B 20 3.037 -4.431 10.556 1.00 0.00 C ATOM 611 O GLY B 20 3.515 -5.549 10.507 1.00 0.00 O ATOM 0 H GLY B 20 1.841 -1.963 8.692 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.866 -3.862 8.652 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.747 -2.544 9.801 1.00 0.00 H new ATOM 615 N GLU B 21 2.328 -3.968 11.547 1.00 0.00 N ATOM 616 CA GLU B 21 2.006 -4.769 12.779 1.00 0.00 C ATOM 617 C GLU B 21 1.336 -6.133 12.520 1.00 0.00 C ATOM 618 O GLU B 21 1.438 -7.041 13.323 1.00 0.00 O ATOM 619 CB GLU B 21 1.096 -3.904 13.700 1.00 0.00 C ATOM 620 CG GLU B 21 -0.293 -3.548 13.072 1.00 0.00 C ATOM 621 CD GLU B 21 -0.135 -2.720 11.783 1.00 0.00 C ATOM 622 OE1 GLU B 21 0.376 -1.616 11.891 1.00 0.00 O ATOM 623 OE2 GLU B 21 -0.533 -3.242 10.759 1.00 0.00 O ATOM 0 H GLU B 21 1.938 -3.025 11.560 1.00 0.00 H new ATOM 0 HA GLU B 21 2.960 -5.010 13.248 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.933 -4.437 14.637 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.619 -2.980 13.946 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -0.839 -4.465 12.852 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -0.887 -2.988 13.794 1.00 0.00 H new ATOM 630 N ARG B 22 0.671 -6.220 11.402 1.00 0.00 N ATOM 631 CA ARG B 22 -0.043 -7.478 10.994 1.00 0.00 C ATOM 632 C ARG B 22 0.759 -8.152 9.886 1.00 0.00 C ATOM 633 O ARG B 22 0.513 -9.289 9.547 1.00 0.00 O ATOM 634 CB ARG B 22 -1.472 -7.101 10.486 1.00 0.00 C ATOM 635 CG ARG B 22 -2.224 -8.264 9.736 1.00 0.00 C ATOM 636 CD ARG B 22 -2.436 -9.520 10.611 1.00 0.00 C ATOM 637 NE ARG B 22 -3.045 -10.571 9.724 1.00 0.00 N ATOM 638 CZ ARG B 22 -2.432 -11.692 9.448 1.00 0.00 C ATOM 639 NH1 ARG B 22 -1.134 -11.726 9.314 1.00 0.00 N ATOM 640 NH2 ARG B 22 -3.156 -12.769 9.294 1.00 0.00 N ATOM 0 H ARG B 22 0.587 -5.455 10.732 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.136 -8.164 11.836 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -2.075 -6.784 11.337 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.392 -6.245 9.816 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -3.193 -7.900 9.395 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -1.656 -8.540 8.847 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -1.489 -9.866 11.026 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.091 -9.298 11.453 1.00 0.00 H new ATOM 0 HE ARG B 22 -3.968 -10.403 9.324 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -0.587 -10.872 9.425 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.666 -12.607 9.099 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -4.170 -12.720 9.390 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -2.707 -13.659 9.078 1.00 0.00 H new ATOM 654 N GLY B 23 1.695 -7.415 9.355 1.00 0.00 N ATOM 655 CA GLY B 23 2.549 -7.929 8.251 1.00 0.00 C ATOM 656 C GLY B 23 1.632 -7.843 7.023 1.00 0.00 C ATOM 657 O GLY B 23 0.478 -7.482 7.168 1.00 0.00 O ATOM 0 H GLY B 23 1.907 -6.461 9.646 1.00 0.00 H new ATOM 0 HA2 GLY B 23 3.448 -7.326 8.124 1.00 0.00 H new ATOM 0 HA3 GLY B 23 2.875 -8.952 8.438 1.00 0.00 H new ATOM 661 N PHE B 24 2.121 -8.151 5.856 1.00 0.00 N ATOM 662 CA PHE B 24 1.233 -8.077 4.649 1.00 0.00 C ATOM 663 C PHE B 24 1.400 -9.240 3.674 1.00 0.00 C ATOM 664 O PHE B 24 0.510 -10.053 3.510 1.00 0.00 O ATOM 665 CB PHE B 24 1.485 -6.714 3.908 1.00 0.00 C ATOM 666 CG PHE B 24 2.824 -6.049 4.311 1.00 0.00 C ATOM 667 CD1 PHE B 24 4.012 -6.329 3.651 1.00 0.00 C ATOM 668 CD2 PHE B 24 2.848 -5.151 5.365 1.00 0.00 C ATOM 669 CE1 PHE B 24 5.186 -5.723 4.045 1.00 0.00 C ATOM 670 CE2 PHE B 24 4.019 -4.548 5.755 1.00 0.00 C ATOM 671 CZ PHE B 24 5.192 -4.833 5.097 1.00 0.00 C ATOM 0 H PHE B 24 3.081 -8.447 5.680 1.00 0.00 H new ATOM 0 HA PHE B 24 0.208 -8.144 5.013 1.00 0.00 H new ATOM 0 HB2 PHE B 24 1.479 -6.885 2.831 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.665 -6.030 4.127 1.00 0.00 H new ATOM 0 HD1 PHE B 24 4.017 -7.025 2.825 1.00 0.00 H new ATOM 0 HD2 PHE B 24 1.932 -4.921 5.889 1.00 0.00 H new ATOM 0 HE1 PHE B 24 6.106 -5.947 3.526 1.00 0.00 H new ATOM 0 HE2 PHE B 24 4.018 -3.850 6.579 1.00 0.00 H new ATOM 0 HZ PHE B 24 6.114 -4.361 5.403 1.00 0.00 H new ATOM 681 N PHE B 25 2.550 -9.272 3.064 1.00 0.00 N ATOM 682 CA PHE B 25 2.892 -10.324 2.066 1.00 0.00 C ATOM 683 C PHE B 25 4.087 -11.142 2.568 1.00 0.00 C ATOM 684 O PHE B 25 4.375 -11.220 3.745 1.00 0.00 O ATOM 685 CB PHE B 25 3.192 -9.566 0.763 1.00 0.00 C ATOM 686 CG PHE B 25 2.311 -10.026 -0.404 1.00 0.00 C ATOM 687 CD1 PHE B 25 1.036 -9.512 -0.576 1.00 0.00 C ATOM 688 CD2 PHE B 25 2.789 -10.957 -1.304 1.00 0.00 C ATOM 689 CE1 PHE B 25 0.256 -9.926 -1.633 1.00 0.00 C ATOM 690 CE2 PHE B 25 2.012 -11.372 -2.361 1.00 0.00 C ATOM 691 CZ PHE B 25 0.741 -10.855 -2.526 1.00 0.00 C ATOM 0 H PHE B 25 3.292 -8.590 3.221 1.00 0.00 H new ATOM 0 HA PHE B 25 2.088 -11.042 1.905 1.00 0.00 H new ATOM 0 HB2 PHE B 25 3.044 -8.498 0.926 1.00 0.00 H new ATOM 0 HB3 PHE B 25 4.240 -9.706 0.499 1.00 0.00 H new ATOM 0 HD1 PHE B 25 0.652 -8.783 0.122 1.00 0.00 H new ATOM 0 HD2 PHE B 25 3.782 -11.363 -1.177 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -0.737 -9.521 -1.761 1.00 0.00 H new ATOM 0 HE2 PHE B 25 2.395 -12.100 -3.060 1.00 0.00 H new ATOM 0 HZ PHE B 25 0.129 -11.179 -3.355 1.00 0.00 H new TER 701 PHE B 25