USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 351 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: A 12 SER OG : rot 55:sc= 1.24 USER MOD Set 1.2: B 4 GLN :FLIP amide:sc= 0.632! F(o=-4.2,f=1.9!) USER MOD Single : A 5 GLN : amide:sc= -0.325 X(o=-0.32,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.662! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -2.94 K(o=-2.9,f=-6.7!) USER MOD Single : A 18 ASN : amide:sc= -2.32 K(o=-2.3,f=-3.7!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -1.65! C(o=-2.7!,f=-1.6!) USER MOD Single : B 1 PHE N :NH3+ -140:sc= 0.0359 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -1.68 X(o=-1.7,f=-1.4) USER MOD Single : B 5 HIS : no HD1:sc= -5.72! C(o=-5.7!,f=-5.6!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -4.08! USER MOD Single : B 27 THR OG1 : rot -68:sc= -0.277! USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -6.324 4.280 0.388 1.00 0.00 N ATOM 30 CA VAL A 3 -5.018 4.769 -0.035 1.00 0.00 C ATOM 31 C VAL A 3 -4.999 6.293 -0.116 1.00 0.00 C ATOM 32 O VAL A 3 -4.883 6.870 -1.198 1.00 0.00 O ATOM 33 CB VAL A 3 -4.614 4.180 -1.400 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.608 4.586 -2.479 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.200 4.610 -1.768 1.00 0.00 C ATOM 0 HA VAL A 3 -4.298 4.444 0.716 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.629 3.093 -1.325 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.303 4.159 -3.434 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.600 4.218 -2.217 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.634 5.673 -2.559 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.931 4.185 -2.735 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.153 5.698 -1.824 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.503 4.255 -1.009 1.00 0.00 H new ATOM 45 N GLU A 4 -5.113 6.941 1.038 1.00 0.00 N ATOM 46 CA GLU A 4 -5.109 8.398 1.101 1.00 0.00 C ATOM 47 C GLU A 4 -3.692 8.944 1.271 1.00 0.00 C ATOM 48 O GLU A 4 -3.460 10.143 1.122 1.00 0.00 O ATOM 49 CB GLU A 4 -5.993 8.880 2.252 1.00 0.00 C ATOM 50 CG GLU A 4 -5.730 8.160 3.564 1.00 0.00 C ATOM 51 CD GLU A 4 -6.344 8.872 4.754 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.362 10.121 4.753 1.00 0.00 O ATOM 53 OE2 GLU A 4 -6.806 8.180 5.685 1.00 0.00 O ATOM 0 H GLU A 4 -5.209 6.480 1.943 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.507 8.773 0.158 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.836 9.949 2.396 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.039 8.745 1.977 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.130 7.148 3.505 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.654 8.069 3.715 1.00 0.00 H new ATOM 60 N GLN A 5 -2.747 8.061 1.586 1.00 0.00 N ATOM 61 CA GLN A 5 -1.359 8.467 1.778 1.00 0.00 C ATOM 62 C GLN A 5 -0.584 8.425 0.462 1.00 0.00 C ATOM 63 O GLN A 5 0.309 9.235 0.235 1.00 0.00 O ATOM 64 CB GLN A 5 -0.682 7.566 2.814 1.00 0.00 C ATOM 65 CG GLN A 5 -0.108 8.328 3.999 1.00 0.00 C ATOM 66 CD GLN A 5 0.852 7.489 4.823 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.602 7.215 5.996 1.00 0.00 O ATOM 68 NE2 GLN A 5 1.956 7.079 4.210 1.00 0.00 N ATOM 0 H GLN A 5 -2.917 7.063 1.713 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.357 9.495 2.141 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.406 6.836 3.178 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.118 7.007 2.330 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.410 9.217 3.638 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.924 8.671 4.636 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.122 7.331 3.235 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.639 6.512 4.714 1.00 0.00 H new ATOM 77 N CYS A 6 -0.924 7.471 -0.398 1.00 0.00 N ATOM 78 CA CYS A 6 -0.252 7.325 -1.688 1.00 0.00 C ATOM 79 C CYS A 6 -0.952 8.131 -2.770 1.00 0.00 C ATOM 80 O CYS A 6 -0.428 9.128 -3.268 1.00 0.00 O ATOM 81 CB CYS A 6 -0.201 5.850 -2.105 1.00 0.00 C ATOM 82 SG CYS A 6 -0.071 4.672 -0.724 1.00 0.00 S ATOM 0 H CYS A 6 -1.661 6.786 -0.227 1.00 0.00 H new ATOM 0 HA CYS A 6 0.763 7.705 -1.572 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.098 5.618 -2.679 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.650 5.704 -2.770 1.00 0.00 H new ATOM 87 N CYS A 7 -2.131 7.661 -3.143 1.00 0.00 N ATOM 88 CA CYS A 7 -2.934 8.283 -4.186 1.00 0.00 C ATOM 89 C CYS A 7 -3.076 9.791 -3.975 1.00 0.00 C ATOM 90 O CYS A 7 -3.298 10.537 -4.929 1.00 0.00 O ATOM 91 CB CYS A 7 -4.309 7.619 -4.192 1.00 0.00 C ATOM 92 SG CYS A 7 -4.883 6.957 -5.791 1.00 0.00 S ATOM 0 H CYS A 7 -2.561 6.834 -2.730 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.436 8.143 -5.145 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.298 6.803 -3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.041 8.346 -3.841 1.00 0.00 H new ATOM 97 N THR A 8 -2.956 10.234 -2.727 1.00 0.00 N ATOM 98 CA THR A 8 -3.084 11.653 -2.412 1.00 0.00 C ATOM 99 C THR A 8 -1.938 12.136 -1.529 1.00 0.00 C ATOM 100 O THR A 8 -2.120 13.024 -0.696 1.00 0.00 O ATOM 101 CB THR A 8 -4.419 11.919 -1.715 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.449 11.134 -2.287 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.851 13.369 -1.784 1.00 0.00 C ATOM 0 H THR A 8 -2.772 9.635 -1.922 1.00 0.00 H new ATOM 0 HA THR A 8 -3.045 12.205 -3.351 1.00 0.00 H new ATOM 0 HB THR A 8 -4.258 11.655 -0.670 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.294 11.317 -1.826 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.805 13.489 -1.271 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.099 13.996 -1.304 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.960 13.667 -2.827 1.00 0.00 H new ATOM 111 N SER A 9 -0.756 11.553 -1.712 1.00 0.00 N ATOM 112 CA SER A 9 0.412 11.940 -0.922 1.00 0.00 C ATOM 113 C SER A 9 1.598 11.014 -1.203 1.00 0.00 C ATOM 114 O SER A 9 1.522 10.128 -2.054 1.00 0.00 O ATOM 115 CB SER A 9 0.063 11.936 0.573 1.00 0.00 C ATOM 116 OG SER A 9 1.222 11.816 1.381 1.00 0.00 O ATOM 0 H SER A 9 -0.581 10.816 -2.395 1.00 0.00 H new ATOM 0 HA SER A 9 0.703 12.950 -1.211 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.464 12.856 0.826 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.616 11.111 0.786 1.00 0.00 H new ATOM 0 HG SER A 9 0.963 11.818 2.326 1.00 0.00 H new ATOM 122 N ILE A 10 2.693 11.233 -0.482 1.00 0.00 N ATOM 123 CA ILE A 10 3.906 10.437 -0.640 1.00 0.00 C ATOM 124 C ILE A 10 3.921 9.269 0.354 1.00 0.00 C ATOM 125 O ILE A 10 4.304 9.433 1.513 1.00 0.00 O ATOM 126 CB ILE A 10 5.157 11.345 -0.461 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.332 12.222 -1.701 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.435 10.553 -0.207 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.707 11.436 -2.940 1.00 0.00 C ATOM 0 H ILE A 10 2.765 11.964 0.226 1.00 0.00 H new ATOM 0 HA ILE A 10 3.926 10.014 -1.644 1.00 0.00 H new ATOM 0 HB ILE A 10 4.984 11.960 0.422 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.405 12.763 -1.889 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.102 12.968 -1.505 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.272 11.241 -0.091 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.322 9.962 0.702 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.625 9.889 -1.050 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.816 12.117 -3.784 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.650 10.916 -2.769 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.926 10.708 -3.160 1.00 0.00 H new ATOM 141 N CYS A 11 3.497 8.088 -0.111 1.00 0.00 N ATOM 142 CA CYS A 11 3.455 6.892 0.737 1.00 0.00 C ATOM 143 C CYS A 11 4.500 5.869 0.296 1.00 0.00 C ATOM 144 O CYS A 11 4.798 5.746 -0.893 1.00 0.00 O ATOM 145 CB CYS A 11 2.052 6.272 0.723 1.00 0.00 C ATOM 146 SG CYS A 11 1.896 4.732 -0.244 1.00 0.00 S ATOM 0 H CYS A 11 3.179 7.936 -1.068 1.00 0.00 H new ATOM 0 HA CYS A 11 3.690 7.193 1.758 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.751 6.069 1.751 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.351 7.006 0.324 1.00 0.00 H new ATOM 151 N SER A 12 5.065 5.153 1.264 1.00 0.00 N ATOM 152 CA SER A 12 6.097 4.158 0.984 1.00 0.00 C ATOM 153 C SER A 12 5.516 2.838 0.483 1.00 0.00 C ATOM 154 O SER A 12 4.543 2.313 1.032 1.00 0.00 O ATOM 155 CB SER A 12 6.937 3.907 2.237 1.00 0.00 C ATOM 156 OG SER A 12 8.076 4.749 2.265 1.00 0.00 O ATOM 0 H SER A 12 4.825 5.243 2.251 1.00 0.00 H new ATOM 0 HA SER A 12 6.723 4.563 0.189 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.331 4.081 3.126 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.251 2.864 2.265 1.00 0.00 H new ATOM 0 HG SER A 12 7.794 5.684 2.182 1.00 0.00 H new ATOM 162 N LEU A 13 6.143 2.290 -0.553 1.00 0.00 N ATOM 163 CA LEU A 13 5.710 1.020 -1.115 1.00 0.00 C ATOM 164 C LEU A 13 5.780 -0.079 -0.058 1.00 0.00 C ATOM 165 O LEU A 13 5.174 -1.138 -0.212 1.00 0.00 O ATOM 166 CB LEU A 13 6.565 0.649 -2.329 1.00 0.00 C ATOM 167 CG LEU A 13 5.986 1.088 -3.675 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.253 2.566 -3.908 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.564 0.252 -4.807 1.00 0.00 C ATOM 0 H LEU A 13 6.950 2.706 -1.018 1.00 0.00 H new ATOM 0 HA LEU A 13 4.675 1.122 -1.443 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.553 1.095 -2.211 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.703 -0.432 -2.343 1.00 0.00 H new ATOM 0 HG LEU A 13 4.908 0.931 -3.655 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.835 2.864 -4.870 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.788 3.149 -3.114 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.328 2.746 -3.908 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.139 0.580 -5.756 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.647 0.374 -4.833 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.321 -0.798 -4.645 1.00 0.00 H new ATOM 181 N TYR A 14 6.507 0.184 1.028 1.00 0.00 N ATOM 182 CA TYR A 14 6.623 -0.782 2.109 1.00 0.00 C ATOM 183 C TYR A 14 5.233 -1.122 2.630 1.00 0.00 C ATOM 184 O TYR A 14 4.904 -2.287 2.851 1.00 0.00 O ATOM 185 CB TYR A 14 7.520 -0.230 3.232 1.00 0.00 C ATOM 186 CG TYR A 14 6.777 0.206 4.479 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.112 1.425 4.528 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.742 -0.603 5.609 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.435 1.825 5.664 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.067 -0.210 6.748 1.00 0.00 C ATOM 191 CZ TYR A 14 5.415 1.004 6.771 1.00 0.00 C ATOM 192 OH TYR A 14 4.742 1.398 7.905 1.00 0.00 O ATOM 0 H TYR A 14 7.019 1.053 1.178 1.00 0.00 H new ATOM 0 HA TYR A 14 7.090 -1.693 1.735 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.247 -0.995 3.507 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.082 0.620 2.845 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.125 2.071 3.663 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.251 -1.555 5.596 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.924 2.776 5.685 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.050 -0.851 7.617 1.00 0.00 H new ATOM 0 HH TYR A 14 4.825 0.705 8.592 1.00 0.00 H new ATOM 202 N GLN A 15 4.411 -0.088 2.790 1.00 0.00 N ATOM 203 CA GLN A 15 3.046 -0.270 3.251 1.00 0.00 C ATOM 204 C GLN A 15 2.267 -1.082 2.225 1.00 0.00 C ATOM 205 O GLN A 15 1.456 -1.937 2.579 1.00 0.00 O ATOM 206 CB GLN A 15 2.377 1.084 3.509 1.00 0.00 C ATOM 207 CG GLN A 15 1.787 1.729 2.272 1.00 0.00 C ATOM 208 CD GLN A 15 1.507 3.206 2.462 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.429 4.018 2.546 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.230 3.562 2.534 1.00 0.00 N ATOM 0 H GLN A 15 4.670 0.881 2.606 1.00 0.00 H new ATOM 0 HA GLN A 15 3.055 -0.816 4.195 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.587 0.952 4.248 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.111 1.762 3.944 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.474 1.598 1.436 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.861 1.219 2.007 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.502 2.855 2.459 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.020 4.542 2.664 1.00 0.00 H new ATOM 219 N LEU A 16 2.546 -0.832 0.945 1.00 0.00 N ATOM 220 CA LEU A 16 1.892 -1.576 -0.132 1.00 0.00 C ATOM 221 C LEU A 16 2.168 -3.063 0.046 1.00 0.00 C ATOM 222 O LEU A 16 1.251 -3.883 0.029 1.00 0.00 O ATOM 223 CB LEU A 16 2.393 -1.111 -1.505 1.00 0.00 C ATOM 224 CG LEU A 16 1.708 0.133 -2.082 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.215 -0.097 -2.257 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.964 1.343 -1.199 1.00 0.00 C ATOM 0 H LEU A 16 3.213 -0.128 0.631 1.00 0.00 H new ATOM 0 HA LEU A 16 0.819 -1.391 -0.084 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.462 -0.912 -1.432 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.269 -1.931 -2.212 1.00 0.00 H new ATOM 0 HG LEU A 16 2.136 0.327 -3.065 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.246 0.801 -2.668 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.053 -0.932 -2.939 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.234 -0.325 -1.290 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.470 2.216 -1.625 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.570 1.155 -0.200 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.036 1.528 -1.137 1.00 0.00 H new ATOM 238 N GLU A 17 3.439 -3.398 0.244 1.00 0.00 N ATOM 239 CA GLU A 17 3.835 -4.782 0.458 1.00 0.00 C ATOM 240 C GLU A 17 3.134 -5.340 1.697 1.00 0.00 C ATOM 241 O GLU A 17 2.972 -6.552 1.840 1.00 0.00 O ATOM 242 CB GLU A 17 5.353 -4.878 0.629 1.00 0.00 C ATOM 243 CG GLU A 17 5.920 -6.247 0.292 1.00 0.00 C ATOM 244 CD GLU A 17 7.422 -6.222 0.091 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.969 -5.130 -0.169 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.053 -7.295 0.194 1.00 0.00 O ATOM 0 H GLU A 17 4.210 -2.730 0.260 1.00 0.00 H new ATOM 0 HA GLU A 17 3.542 -5.369 -0.412 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.829 -4.131 -0.006 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.610 -4.632 1.659 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.676 -6.945 1.093 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.442 -6.621 -0.613 1.00 0.00 H new ATOM 253 N ASN A 18 2.718 -4.438 2.588 1.00 0.00 N ATOM 254 CA ASN A 18 2.032 -4.823 3.815 1.00 0.00 C ATOM 255 C ASN A 18 0.624 -5.330 3.511 1.00 0.00 C ATOM 256 O ASN A 18 0.111 -6.216 4.197 1.00 0.00 O ATOM 257 CB ASN A 18 1.993 -3.633 4.790 1.00 0.00 C ATOM 258 CG ASN A 18 0.586 -3.157 5.115 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.187 -2.812 4.223 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.251 -3.137 6.400 1.00 0.00 N ATOM 0 H ASN A 18 2.847 -3.432 2.478 1.00 0.00 H new ATOM 0 HA ASN A 18 2.583 -5.638 4.285 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.494 -3.916 5.715 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.558 -2.805 4.362 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.679 -2.827 6.680 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.924 -3.432 7.107 1.00 0.00 H new ATOM 267 N TYR A 19 0.004 -4.768 2.475 1.00 0.00 N ATOM 268 CA TYR A 19 -1.343 -5.170 2.078 1.00 0.00 C ATOM 269 C TYR A 19 -1.428 -6.683 1.904 1.00 0.00 C ATOM 270 O TYR A 19 -2.510 -7.266 1.981 1.00 0.00 O ATOM 271 CB TYR A 19 -1.748 -4.476 0.777 1.00 0.00 C ATOM 272 CG TYR A 19 -2.260 -3.069 0.972 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.287 -2.802 1.868 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.721 -2.010 0.256 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.761 -1.516 2.047 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.187 -0.721 0.428 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.208 -0.478 1.325 1.00 0.00 C ATOM 278 OH TYR A 19 -3.675 0.805 1.500 1.00 0.00 O ATOM 0 H TYR A 19 0.413 -4.034 1.896 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.030 -4.870 2.869 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.889 -4.451 0.107 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.519 -5.069 0.285 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.722 -3.612 2.434 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.923 -2.197 -0.448 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.560 -1.325 2.748 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.755 0.092 -0.136 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.178 1.416 0.917 1.00 0.00 H new ATOM 288 N CYS A 20 -0.275 -7.308 1.662 1.00 0.00 N ATOM 289 CA CYS A 20 -0.194 -8.758 1.473 1.00 0.00 C ATOM 290 C CYS A 20 -1.093 -9.509 2.457 1.00 0.00 C ATOM 291 O CYS A 20 -1.573 -8.939 3.436 1.00 0.00 O ATOM 292 CB CYS A 20 1.251 -9.231 1.638 1.00 0.00 C ATOM 293 SG CYS A 20 2.235 -9.161 0.109 1.00 0.00 S ATOM 0 H CYS A 20 0.623 -6.829 1.592 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.540 -8.976 0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.737 -8.620 2.399 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.246 -10.256 2.008 1.00 0.00 H new ATOM 298 N ASN A 21 -1.310 -10.794 2.185 1.00 0.00 N ATOM 299 CA ASN A 21 -2.149 -11.640 3.034 1.00 0.00 C ATOM 300 C ASN A 21 -3.629 -11.396 2.748 1.00 0.00 C ATOM 301 O ASN A 21 -3.987 -10.460 2.033 1.00 0.00 O ATOM 302 CB ASN A 21 -1.824 -11.418 4.524 1.00 0.00 C ATOM 303 CG ASN A 21 -2.867 -10.593 5.261 1.00 0.00 C ATOM 304 OD1 ASN A 21 -4.014 -11.202 5.540 1.00 0.00 O flip ATOM 305 ND2 ASN A 21 -2.642 -9.426 5.580 1.00 0.00 N flip ATOM 0 H ASN A 21 -0.914 -11.276 1.378 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.931 -12.682 2.799 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.728 -12.387 5.014 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.857 -10.922 4.606 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.747 -8.997 5.346 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.351 -8.888 6.079 1.00 0.00 H new ATOM 313 N PHE B 1 10.674 1.121 -5.234 1.00 0.00 N ATOM 314 CA PHE B 1 10.182 2.209 -6.071 1.00 0.00 C ATOM 315 C PHE B 1 11.122 3.410 -6.095 1.00 0.00 C ATOM 316 O PHE B 1 12.197 3.396 -5.495 1.00 0.00 O ATOM 317 CB PHE B 1 8.807 2.649 -5.576 1.00 0.00 C ATOM 318 CG PHE B 1 7.860 3.005 -6.681 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.621 2.120 -7.718 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.218 4.230 -6.686 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.756 2.452 -8.740 1.00 0.00 C ATOM 322 CE2 PHE B 1 6.351 4.568 -7.704 1.00 0.00 C ATOM 323 CZ PHE B 1 6.120 3.677 -8.734 1.00 0.00 C ATOM 0 H1 PHE B 1 10.483 0.211 -5.700 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.699 1.229 -5.091 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.192 1.146 -4.313 1.00 0.00 H new ATOM 0 HA PHE B 1 10.121 1.828 -7.091 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.371 1.848 -4.979 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.925 3.510 -4.918 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.116 1.160 -7.727 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.398 4.930 -5.883 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.577 1.754 -9.544 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.854 5.527 -7.696 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.443 3.939 -9.534 1.00 0.00 H new ATOM 333 N VAL B 2 10.684 4.453 -6.800 1.00 0.00 N ATOM 334 CA VAL B 2 11.449 5.689 -6.927 1.00 0.00 C ATOM 335 C VAL B 2 11.275 6.559 -5.677 1.00 0.00 C ATOM 336 O VAL B 2 12.046 6.436 -4.725 1.00 0.00 O ATOM 337 CB VAL B 2 11.050 6.475 -8.211 1.00 0.00 C ATOM 338 CG1 VAL B 2 9.562 6.341 -8.508 1.00 0.00 C ATOM 339 CG2 VAL B 2 11.445 7.942 -8.115 1.00 0.00 C ATOM 0 H VAL B 2 9.793 4.463 -7.296 1.00 0.00 H new ATOM 0 HA VAL B 2 12.502 5.424 -7.019 1.00 0.00 H new ATOM 0 HB VAL B 2 11.602 6.031 -9.040 1.00 0.00 H new ATOM 0 HG11 VAL B 2 9.319 6.902 -9.410 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.314 5.290 -8.656 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.987 6.735 -7.670 1.00 0.00 H new ATOM 0 HG21 VAL B 2 11.151 8.459 -9.029 1.00 0.00 H new ATOM 0 HG22 VAL B 2 10.943 8.399 -7.262 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.524 8.020 -7.985 1.00 0.00 H new ATOM 349 N ASN B 3 10.259 7.418 -5.666 1.00 0.00 N ATOM 350 CA ASN B 3 10.008 8.267 -4.510 1.00 0.00 C ATOM 351 C ASN B 3 8.990 7.604 -3.590 1.00 0.00 C ATOM 352 O ASN B 3 9.349 6.748 -2.783 1.00 0.00 O ATOM 353 CB ASN B 3 9.528 9.662 -4.932 1.00 0.00 C ATOM 354 CG ASN B 3 10.525 10.373 -5.824 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.167 10.902 -6.877 1.00 0.00 O ATOM 356 ND2 ASN B 3 11.786 10.389 -5.408 1.00 0.00 N ATOM 0 H ASN B 3 9.603 7.543 -6.437 1.00 0.00 H new ATOM 0 HA ASN B 3 10.946 8.394 -3.970 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.576 9.572 -5.456 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.347 10.265 -4.042 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.502 10.852 -5.968 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.039 9.938 -4.529 1.00 0.00 H new ATOM 363 N GLN B 4 7.721 7.986 -3.710 1.00 0.00 N ATOM 364 CA GLN B 4 6.693 7.396 -2.871 1.00 0.00 C ATOM 365 C GLN B 4 5.286 7.584 -3.435 1.00 0.00 C ATOM 366 O GLN B 4 4.405 6.766 -3.172 1.00 0.00 O ATOM 367 CB GLN B 4 6.783 7.967 -1.466 1.00 0.00 C ATOM 368 CG GLN B 4 7.142 6.931 -0.422 1.00 0.00 C ATOM 369 CD GLN B 4 8.487 7.191 0.232 1.00 0.00 C ATOM 370 OE1 GLN B 4 8.507 7.189 1.560 1.00 0.00 O flip ATOM 371 NE2 GLN B 4 9.493 7.394 -0.446 1.00 0.00 N flip ATOM 0 H GLN B 4 7.388 8.689 -4.369 1.00 0.00 H new ATOM 0 HA GLN B 4 6.876 6.322 -2.845 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.529 8.762 -1.451 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.828 8.421 -1.204 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.368 6.913 0.345 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.154 5.945 -0.886 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.432 7.386 -1.464 1.00 0.00 H new ATOM 0 HE22 GLN B 4 10.388 7.570 0.010 1.00 0.00 H new ATOM 380 N HIS B 5 5.064 8.652 -4.208 1.00 0.00 N ATOM 381 CA HIS B 5 3.742 8.889 -4.789 1.00 0.00 C ATOM 382 C HIS B 5 3.210 7.602 -5.390 1.00 0.00 C ATOM 383 O HIS B 5 3.946 6.878 -6.061 1.00 0.00 O ATOM 384 CB HIS B 5 3.791 9.951 -5.883 1.00 0.00 C ATOM 385 CG HIS B 5 3.829 11.360 -5.375 1.00 0.00 C ATOM 386 ND1 HIS B 5 4.711 12.309 -5.851 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.078 11.985 -4.437 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.501 13.455 -5.227 1.00 0.00 C ATOM 389 NE2 HIS B 5 3.516 13.285 -4.366 1.00 0.00 N ATOM 0 H HIS B 5 5.768 9.352 -4.442 1.00 0.00 H new ATOM 0 HA HIS B 5 3.089 9.240 -3.990 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.671 9.777 -6.503 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.919 9.833 -6.527 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.283 11.544 -3.854 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.043 14.374 -5.394 1.00 0.00 H new ATOM 0 HE2 HIS B 5 3.140 14.003 -3.747 1.00 0.00 H new ATOM 398 N LEU B 6 1.947 7.305 -5.147 1.00 0.00 N ATOM 399 CA LEU B 6 1.370 6.092 -5.674 1.00 0.00 C ATOM 400 C LEU B 6 -0.144 6.188 -5.699 1.00 0.00 C ATOM 401 O LEU B 6 -0.783 6.397 -4.679 1.00 0.00 O ATOM 402 CB LEU B 6 1.863 4.905 -4.853 1.00 0.00 C ATOM 403 CG LEU B 6 2.995 4.110 -5.502 1.00 0.00 C ATOM 404 CD1 LEU B 6 3.124 2.763 -4.838 1.00 0.00 C ATOM 405 CD2 LEU B 6 2.767 3.945 -6.999 1.00 0.00 C ATOM 0 H LEU B 6 1.312 7.881 -4.595 1.00 0.00 H new ATOM 0 HA LEU B 6 1.690 5.946 -6.706 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.201 5.267 -3.882 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.024 4.234 -4.669 1.00 0.00 H new ATOM 0 HG LEU B 6 3.923 4.665 -5.367 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.933 2.202 -5.306 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.342 2.899 -3.779 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.190 2.212 -4.948 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.589 3.375 -7.432 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.830 3.415 -7.168 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.719 4.927 -7.470 1.00 0.00 H new ATOM 417 N CYS B 7 -0.699 6.080 -6.891 1.00 0.00 N ATOM 418 CA CYS B 7 -2.131 6.211 -7.086 1.00 0.00 C ATOM 419 C CYS B 7 -2.638 5.294 -8.204 1.00 0.00 C ATOM 420 O CYS B 7 -1.994 5.151 -9.244 1.00 0.00 O ATOM 421 CB CYS B 7 -2.418 7.678 -7.426 1.00 0.00 C ATOM 422 SG CYS B 7 -4.140 8.227 -7.183 1.00 0.00 S ATOM 0 H CYS B 7 -0.174 5.900 -7.747 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.653 5.912 -6.177 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.767 8.306 -6.818 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.145 7.850 -8.467 1.00 0.00 H new ATOM 438 N SER B 9 -3.597 2.419 -10.801 1.00 0.00 N ATOM 439 CA SER B 9 -2.730 1.430 -11.447 1.00 0.00 C ATOM 440 C SER B 9 -1.273 1.586 -11.019 1.00 0.00 C ATOM 441 O SER B 9 -0.522 0.613 -10.972 1.00 0.00 O ATOM 442 CB SER B 9 -2.838 1.550 -12.968 1.00 0.00 C ATOM 443 OG SER B 9 -2.034 2.611 -13.456 1.00 0.00 O ATOM 0 HA SER B 9 -3.067 0.443 -11.132 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.530 0.613 -13.432 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.877 1.718 -13.249 1.00 0.00 H new ATOM 0 HG SER B 9 -2.120 2.665 -14.431 1.00 0.00 H new ATOM 449 N ASP B 10 -0.887 2.812 -10.692 1.00 0.00 N ATOM 450 CA ASP B 10 0.473 3.094 -10.249 1.00 0.00 C ATOM 451 C ASP B 10 0.687 2.505 -8.865 1.00 0.00 C ATOM 452 O ASP B 10 1.593 1.699 -8.651 1.00 0.00 O ATOM 453 CB ASP B 10 0.734 4.601 -10.222 1.00 0.00 C ATOM 454 CG ASP B 10 0.235 5.298 -11.473 1.00 0.00 C ATOM 455 OD1 ASP B 10 -0.993 5.487 -11.598 1.00 0.00 O ATOM 456 OD2 ASP B 10 1.073 5.657 -12.327 1.00 0.00 O ATOM 0 H ASP B 10 -1.497 3.629 -10.725 1.00 0.00 H new ATOM 0 HA ASP B 10 1.172 2.640 -10.951 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.247 5.035 -9.349 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.804 4.780 -10.112 1.00 0.00 H new ATOM 461 N LEU B 11 -0.178 2.894 -7.933 1.00 0.00 N ATOM 462 CA LEU B 11 -0.113 2.385 -6.572 1.00 0.00 C ATOM 463 C LEU B 11 -0.172 0.867 -6.600 1.00 0.00 C ATOM 464 O LEU B 11 0.574 0.182 -5.899 1.00 0.00 O ATOM 465 CB LEU B 11 -1.277 2.940 -5.751 1.00 0.00 C ATOM 466 CG LEU B 11 -1.583 2.192 -4.454 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.621 2.613 -3.360 1.00 0.00 C ATOM 468 CD2 LEU B 11 -3.019 2.441 -4.032 1.00 0.00 C ATOM 0 H LEU B 11 -0.932 3.561 -8.098 1.00 0.00 H new ATOM 0 HA LEU B 11 0.822 2.702 -6.110 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.064 3.981 -5.508 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.172 2.935 -6.373 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.455 1.124 -4.627 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.853 2.071 -2.443 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.400 2.387 -3.667 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.718 3.684 -3.183 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -3.225 1.903 -3.107 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.171 3.508 -3.873 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.694 2.091 -4.813 1.00 0.00 H new ATOM 480 N VAL B 12 -1.068 0.359 -7.430 1.00 0.00 N ATOM 481 CA VAL B 12 -1.251 -1.069 -7.588 1.00 0.00 C ATOM 482 C VAL B 12 -0.016 -1.695 -8.221 1.00 0.00 C ATOM 483 O VAL B 12 0.537 -2.662 -7.704 1.00 0.00 O ATOM 484 CB VAL B 12 -2.498 -1.361 -8.452 1.00 0.00 C ATOM 485 CG1 VAL B 12 -2.325 -2.627 -9.272 1.00 0.00 C ATOM 486 CG2 VAL B 12 -3.732 -1.455 -7.577 1.00 0.00 C ATOM 0 H VAL B 12 -1.686 0.926 -8.011 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.400 -1.508 -6.602 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.623 -0.533 -9.150 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.222 -2.800 -9.867 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.466 -2.517 -9.934 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.163 -3.473 -8.605 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.604 -1.661 -8.198 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.604 -2.260 -6.853 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.877 -0.512 -7.050 1.00 0.00 H new ATOM 496 N GLU B 13 0.412 -1.130 -9.343 1.00 0.00 N ATOM 497 CA GLU B 13 1.589 -1.627 -10.046 1.00 0.00 C ATOM 498 C GLU B 13 2.743 -1.820 -9.071 1.00 0.00 C ATOM 499 O GLU B 13 3.567 -2.718 -9.234 1.00 0.00 O ATOM 500 CB GLU B 13 1.998 -0.665 -11.160 1.00 0.00 C ATOM 501 CG GLU B 13 1.392 -1.005 -12.511 1.00 0.00 C ATOM 502 CD GLU B 13 1.816 -2.371 -13.014 1.00 0.00 C ATOM 503 OE1 GLU B 13 2.981 -2.510 -13.442 1.00 0.00 O ATOM 504 OE2 GLU B 13 0.984 -3.302 -12.978 1.00 0.00 O ATOM 0 H GLU B 13 -0.037 -0.328 -9.786 1.00 0.00 H new ATOM 0 HA GLU B 13 1.340 -2.589 -10.494 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.701 0.346 -10.882 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.084 -0.665 -11.248 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.305 -0.971 -12.436 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.685 -0.247 -13.238 1.00 0.00 H new ATOM 511 N ALA B 14 2.777 -0.985 -8.036 1.00 0.00 N ATOM 512 CA ALA B 14 3.807 -1.082 -7.018 1.00 0.00 C ATOM 513 C ALA B 14 3.439 -2.191 -6.046 1.00 0.00 C ATOM 514 O ALA B 14 4.203 -3.135 -5.843 1.00 0.00 O ATOM 515 CB ALA B 14 3.972 0.245 -6.296 1.00 0.00 C ATOM 0 H ALA B 14 2.102 -0.236 -7.884 1.00 0.00 H new ATOM 0 HA ALA B 14 4.762 -1.320 -7.486 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.749 0.152 -5.537 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.255 1.016 -7.012 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.031 0.520 -5.820 1.00 0.00 H new ATOM 521 N LEU B 15 2.243 -2.086 -5.472 1.00 0.00 N ATOM 522 CA LEU B 15 1.744 -3.092 -4.553 1.00 0.00 C ATOM 523 C LEU B 15 1.909 -4.482 -5.163 1.00 0.00 C ATOM 524 O LEU B 15 2.521 -5.367 -4.571 1.00 0.00 O ATOM 525 CB LEU B 15 0.269 -2.819 -4.250 1.00 0.00 C ATOM 526 CG LEU B 15 -0.201 -3.260 -2.870 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.679 -2.944 -2.681 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.062 -4.739 -2.685 1.00 0.00 C ATOM 0 H LEU B 15 1.603 -1.308 -5.632 1.00 0.00 H new ATOM 0 HA LEU B 15 2.313 -3.049 -3.624 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.085 -1.750 -4.355 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.339 -3.322 -5.002 1.00 0.00 H new ATOM 0 HG LEU B 15 0.358 -2.710 -2.114 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.996 -3.266 -1.689 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.837 -1.870 -2.781 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.263 -3.469 -3.437 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.276 -5.048 -1.696 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.478 -5.303 -3.446 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.130 -4.933 -2.780 1.00 0.00 H new ATOM 540 N TYR B 16 1.373 -4.649 -6.367 1.00 0.00 N ATOM 541 CA TYR B 16 1.464 -5.913 -7.086 1.00 0.00 C ATOM 542 C TYR B 16 2.920 -6.363 -7.208 1.00 0.00 C ATOM 543 O TYR B 16 3.207 -7.557 -7.286 1.00 0.00 O ATOM 544 CB TYR B 16 0.847 -5.764 -8.480 1.00 0.00 C ATOM 545 CG TYR B 16 -0.326 -6.683 -8.727 1.00 0.00 C ATOM 546 CD1 TYR B 16 -0.227 -8.045 -8.479 1.00 0.00 C ATOM 547 CD2 TYR B 16 -1.534 -6.190 -9.205 1.00 0.00 C ATOM 548 CE1 TYR B 16 -1.295 -8.891 -8.701 1.00 0.00 C ATOM 549 CE2 TYR B 16 -2.609 -7.029 -9.430 1.00 0.00 C ATOM 550 CZ TYR B 16 -2.483 -8.379 -9.176 1.00 0.00 C ATOM 551 OH TYR B 16 -3.551 -9.220 -9.399 1.00 0.00 O ATOM 0 H TYR B 16 0.867 -3.918 -6.868 1.00 0.00 H new ATOM 0 HA TYR B 16 0.914 -6.669 -6.526 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.523 -4.732 -8.616 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.614 -5.959 -9.230 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.702 -8.450 -8.106 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.635 -5.133 -9.404 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.200 -9.949 -8.503 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.541 -6.630 -9.802 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.312 -8.701 -9.732 1.00 0.00 H new ATOM 561 N LEU B 17 3.831 -5.394 -7.227 1.00 0.00 N ATOM 562 CA LEU B 17 5.255 -5.683 -7.345 1.00 0.00 C ATOM 563 C LEU B 17 5.872 -6.000 -5.984 1.00 0.00 C ATOM 564 O LEU B 17 6.362 -7.106 -5.760 1.00 0.00 O ATOM 565 CB LEU B 17 5.982 -4.502 -7.986 1.00 0.00 C ATOM 566 CG LEU B 17 6.352 -4.700 -9.457 1.00 0.00 C ATOM 567 CD1 LEU B 17 7.116 -6.002 -9.647 1.00 0.00 C ATOM 568 CD2 LEU B 17 5.106 -4.678 -10.327 1.00 0.00 C ATOM 0 H LEU B 17 3.607 -4.401 -7.162 1.00 0.00 H new ATOM 0 HA LEU B 17 5.367 -6.562 -7.980 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.353 -3.616 -7.900 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.892 -4.303 -7.420 1.00 0.00 H new ATOM 0 HG LEU B 17 6.999 -3.877 -9.762 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.370 -6.124 -10.700 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.030 -5.977 -9.054 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.496 -6.838 -9.324 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.388 -4.820 -11.370 1.00 0.00 H new ATOM 0 HD22 LEU B 17 4.434 -5.479 -10.020 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.601 -3.718 -10.215 1.00 0.00 H new ATOM 580 N VAL B 18 5.851 -5.022 -5.082 1.00 0.00 N ATOM 581 CA VAL B 18 6.416 -5.200 -3.748 1.00 0.00 C ATOM 582 C VAL B 18 5.844 -6.437 -3.066 1.00 0.00 C ATOM 583 O VAL B 18 6.583 -7.246 -2.503 1.00 0.00 O ATOM 584 CB VAL B 18 6.172 -3.966 -2.857 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.857 -2.747 -3.445 1.00 0.00 C ATOM 586 CG2 VAL B 18 4.684 -3.704 -2.676 1.00 0.00 C ATOM 0 H VAL B 18 5.449 -4.100 -5.251 1.00 0.00 H new ATOM 0 HA VAL B 18 7.490 -5.329 -3.878 1.00 0.00 H new ATOM 0 HB VAL B 18 6.599 -4.169 -1.875 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.676 -1.884 -2.805 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.929 -2.930 -3.513 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.459 -2.551 -4.440 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.543 -2.828 -2.043 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.225 -3.527 -3.649 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.217 -4.570 -2.206 1.00 0.00 H new ATOM 596 N CYS B 19 4.527 -6.580 -3.124 1.00 0.00 N ATOM 597 CA CYS B 19 3.859 -7.726 -2.515 1.00 0.00 C ATOM 598 C CYS B 19 4.120 -8.996 -3.319 1.00 0.00 C ATOM 599 O CYS B 19 4.846 -9.885 -2.874 1.00 0.00 O ATOM 600 CB CYS B 19 2.353 -7.473 -2.403 1.00 0.00 C ATOM 601 SG CYS B 19 1.749 -7.360 -0.690 1.00 0.00 S ATOM 0 H CYS B 19 3.900 -5.920 -3.585 1.00 0.00 H new ATOM 0 HA CYS B 19 4.267 -7.862 -1.513 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.110 -6.547 -2.925 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.821 -8.276 -2.913 1.00 0.00 H new ATOM 606 N GLY B 20 3.528 -9.073 -4.506 1.00 0.00 N ATOM 607 CA GLY B 20 3.714 -10.238 -5.352 1.00 0.00 C ATOM 608 C GLY B 20 2.433 -11.020 -5.563 1.00 0.00 C ATOM 609 O GLY B 20 1.339 -10.513 -5.311 1.00 0.00 O ATOM 0 H GLY B 20 2.923 -8.351 -4.897 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.104 -9.921 -6.319 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.463 -10.891 -4.904 1.00 0.00 H new ATOM 613 N GLU B 21 2.569 -12.258 -6.026 1.00 0.00 N ATOM 614 CA GLU B 21 1.416 -13.115 -6.272 1.00 0.00 C ATOM 615 C GLU B 21 0.814 -13.633 -4.966 1.00 0.00 C ATOM 616 O GLU B 21 -0.255 -14.243 -4.967 1.00 0.00 O ATOM 617 CB GLU B 21 1.815 -14.294 -7.162 1.00 0.00 C ATOM 618 CG GLU B 21 0.630 -15.046 -7.746 1.00 0.00 C ATOM 619 CD GLU B 21 0.409 -14.736 -9.213 1.00 0.00 C ATOM 620 OE1 GLU B 21 1.401 -14.446 -9.915 1.00 0.00 O ATOM 621 OE2 GLU B 21 -0.756 -14.784 -9.661 1.00 0.00 O ATOM 0 H GLU B 21 3.468 -12.690 -6.239 1.00 0.00 H new ATOM 0 HA GLU B 21 0.660 -12.516 -6.779 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.439 -13.928 -7.977 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.423 -14.987 -6.581 1.00 0.00 H new ATOM 0 HG2 GLU B 21 0.789 -16.118 -7.625 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -0.269 -14.792 -7.185 1.00 0.00 H new ATOM 628 N ARG B 22 1.503 -13.389 -3.851 1.00 0.00 N ATOM 629 CA ARG B 22 1.028 -13.836 -2.545 1.00 0.00 C ATOM 630 C ARG B 22 -0.421 -13.414 -2.313 1.00 0.00 C ATOM 631 O ARG B 22 -1.157 -14.068 -1.573 1.00 0.00 O ATOM 632 CB ARG B 22 1.918 -13.273 -1.435 1.00 0.00 C ATOM 633 CG ARG B 22 3.070 -14.189 -1.055 1.00 0.00 C ATOM 634 CD ARG B 22 2.573 -15.545 -0.579 1.00 0.00 C ATOM 635 NE ARG B 22 1.462 -15.423 0.362 1.00 0.00 N ATOM 636 CZ ARG B 22 1.606 -15.073 1.638 1.00 0.00 C ATOM 637 NH1 ARG B 22 2.810 -14.809 2.129 1.00 0.00 N ATOM 638 NH2 ARG B 22 0.543 -14.987 2.426 1.00 0.00 N ATOM 0 H ARG B 22 2.390 -12.885 -3.828 1.00 0.00 H new ATOM 0 HA ARG B 22 1.076 -14.925 -2.525 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.320 -12.312 -1.755 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.308 -13.085 -0.552 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.728 -14.323 -1.914 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.663 -13.722 -0.269 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.257 -16.137 -1.438 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.392 -16.085 -0.104 1.00 0.00 H new ATOM 0 HE ARG B 22 0.521 -15.618 0.021 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.631 -14.874 1.528 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.914 -14.541 3.108 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.385 -15.189 2.054 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.653 -14.719 3.404 1.00 0.00 H new ATOM 652 N GLY B 23 -0.826 -12.319 -2.949 1.00 0.00 N ATOM 653 CA GLY B 23 -2.184 -11.833 -2.797 1.00 0.00 C ATOM 654 C GLY B 23 -2.302 -10.772 -1.721 1.00 0.00 C ATOM 655 O GLY B 23 -2.182 -11.068 -0.532 1.00 0.00 O ATOM 0 H GLY B 23 -0.237 -11.760 -3.567 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.529 -11.423 -3.746 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.841 -12.668 -2.553 1.00 0.00 H new ATOM 659 N PHE B 24 -2.535 -9.532 -2.138 1.00 0.00 N ATOM 660 CA PHE B 24 -2.666 -8.425 -1.200 1.00 0.00 C ATOM 661 C PHE B 24 -4.120 -7.987 -1.074 1.00 0.00 C ATOM 662 O PHE B 24 -4.964 -8.364 -1.887 1.00 0.00 O ATOM 663 CB PHE B 24 -1.802 -7.245 -1.647 1.00 0.00 C ATOM 664 CG PHE B 24 -2.049 -6.815 -3.067 1.00 0.00 C ATOM 665 CD1 PHE B 24 -1.348 -7.395 -4.111 1.00 0.00 C ATOM 666 CD2 PHE B 24 -2.978 -5.828 -3.353 1.00 0.00 C ATOM 667 CE1 PHE B 24 -1.569 -6.999 -5.416 1.00 0.00 C ATOM 668 CE2 PHE B 24 -3.203 -5.426 -4.658 1.00 0.00 C ATOM 669 CZ PHE B 24 -2.497 -6.013 -5.691 1.00 0.00 C ATOM 0 H PHE B 24 -2.637 -9.269 -3.118 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.324 -8.767 -0.223 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.987 -6.400 -0.984 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.751 -7.513 -1.536 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.620 -8.165 -3.903 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.533 -5.367 -2.549 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.016 -7.460 -6.221 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.929 -4.655 -4.869 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.670 -5.702 -6.711 1.00 0.00 H new ATOM 679 N PHE B 25 -4.409 -7.190 -0.050 1.00 0.00 N ATOM 680 CA PHE B 25 -5.765 -6.708 0.174 1.00 0.00 C ATOM 681 C PHE B 25 -5.778 -5.221 0.505 1.00 0.00 C ATOM 682 O PHE B 25 -5.682 -4.823 1.665 1.00 0.00 O ATOM 683 CB PHE B 25 -6.438 -7.509 1.287 1.00 0.00 C ATOM 684 CG PHE B 25 -7.054 -8.782 0.790 1.00 0.00 C ATOM 685 CD1 PHE B 25 -7.872 -8.774 -0.329 1.00 0.00 C ATOM 686 CD2 PHE B 25 -6.807 -9.986 1.427 1.00 0.00 C ATOM 687 CE1 PHE B 25 -8.436 -9.942 -0.801 1.00 0.00 C ATOM 688 CE2 PHE B 25 -7.368 -11.159 0.958 1.00 0.00 C ATOM 689 CZ PHE B 25 -8.182 -11.137 -0.157 1.00 0.00 C ATOM 0 H PHE B 25 -3.725 -6.866 0.634 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.327 -6.849 -0.749 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.703 -7.742 2.057 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.208 -6.896 1.756 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.070 -7.842 -0.838 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.170 -10.009 2.299 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.074 -9.921 -1.672 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.170 -12.092 1.464 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.620 -12.053 -0.525 1.00 0.00 H new ATOM 699 N TYR B 26 -5.899 -4.412 -0.539 1.00 0.00 N ATOM 700 CA TYR B 26 -5.932 -2.962 -0.402 1.00 0.00 C ATOM 701 C TYR B 26 -7.135 -2.391 -1.147 1.00 0.00 C ATOM 702 O TYR B 26 -7.787 -1.451 -0.696 1.00 0.00 O ATOM 703 CB TYR B 26 -4.636 -2.358 -0.962 1.00 0.00 C ATOM 704 CG TYR B 26 -4.789 -1.695 -2.316 1.00 0.00 C ATOM 705 CD1 TYR B 26 -4.773 -2.440 -3.490 1.00 0.00 C ATOM 706 CD2 TYR B 26 -4.965 -0.322 -2.414 1.00 0.00 C ATOM 707 CE1 TYR B 26 -4.925 -1.831 -4.720 1.00 0.00 C ATOM 708 CE2 TYR B 26 -5.121 0.293 -3.640 1.00 0.00 C ATOM 709 CZ TYR B 26 -5.101 -0.463 -4.789 1.00 0.00 C ATOM 710 OH TYR B 26 -5.259 0.148 -6.012 1.00 0.00 O ATOM 0 H TYR B 26 -5.977 -4.741 -1.501 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.019 -2.708 0.654 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.255 -1.624 -0.252 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.886 -3.145 -1.039 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.640 -3.511 -3.439 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.980 0.276 -1.515 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -4.906 -2.422 -5.624 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.258 1.363 -3.697 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.372 1.113 -5.883 1.00 0.00 H new ATOM 720 N THR B 27 -7.390 -2.980 -2.304 1.00 0.00 N ATOM 721 CA THR B 27 -8.479 -2.581 -3.184 1.00 0.00 C ATOM 722 C THR B 27 -9.758 -2.247 -2.414 1.00 0.00 C ATOM 723 O THR B 27 -10.001 -1.089 -2.075 1.00 0.00 O ATOM 724 CB THR B 27 -8.719 -3.699 -4.207 1.00 0.00 C ATOM 725 OG1 THR B 27 -9.527 -4.729 -3.666 1.00 0.00 O ATOM 726 CG2 THR B 27 -7.429 -4.341 -4.678 1.00 0.00 C ATOM 0 H THR B 27 -6.839 -3.759 -2.664 1.00 0.00 H new ATOM 0 HA THR B 27 -8.193 -1.664 -3.700 1.00 0.00 H new ATOM 0 HB THR B 27 -9.217 -3.218 -5.049 1.00 0.00 H new ATOM 0 HG1 THR B 27 -9.030 -5.200 -2.965 1.00 0.00 H new ATOM 0 HG21 THR B 27 -7.655 -5.125 -5.400 1.00 0.00 H new ATOM 0 HG22 THR B 27 -6.797 -3.587 -5.147 1.00 0.00 H new ATOM 0 HG23 THR B 27 -6.905 -4.773 -3.825 1.00 0.00 H new ATOM 734 N LYS B 28 -10.574 -3.258 -2.147 1.00 0.00 N ATOM 735 CA LYS B 28 -11.826 -3.057 -1.426 1.00 0.00 C ATOM 736 C LYS B 28 -11.974 -4.063 -0.287 1.00 0.00 C ATOM 737 O LYS B 28 -12.720 -5.037 -0.401 1.00 0.00 O ATOM 738 CB LYS B 28 -13.013 -3.175 -2.383 1.00 0.00 C ATOM 739 CG LYS B 28 -13.172 -1.976 -3.305 1.00 0.00 C ATOM 740 CD LYS B 28 -12.345 -2.131 -4.572 1.00 0.00 C ATOM 741 CE LYS B 28 -12.180 -0.804 -5.294 1.00 0.00 C ATOM 742 NZ LYS B 28 -11.101 -0.860 -6.319 1.00 0.00 N ATOM 0 H LYS B 28 -10.393 -4.225 -2.418 1.00 0.00 H new ATOM 0 HA LYS B 28 -11.809 -2.055 -0.997 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -12.894 -4.074 -2.987 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -13.927 -3.300 -1.802 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -14.223 -1.855 -3.568 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -12.869 -1.070 -2.780 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -11.364 -2.534 -4.321 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -12.825 -2.850 -5.235 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -13.121 -0.531 -5.772 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -11.952 -0.022 -4.569 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -11.020 0.064 -6.789 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -10.198 -1.095 -5.860 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -11.330 -1.588 -7.025 1.00 0.00 H new ATOM 756 N PRO B 29 -11.266 -3.839 0.832 1.00 0.00 N ATOM 757 CA PRO B 29 -11.326 -4.728 1.998 1.00 0.00 C ATOM 758 C PRO B 29 -12.743 -4.856 2.545 1.00 0.00 C ATOM 759 O PRO B 29 -13.718 -4.602 1.835 1.00 0.00 O ATOM 760 CB PRO B 29 -10.415 -4.046 3.026 1.00 0.00 C ATOM 761 CG PRO B 29 -9.532 -3.150 2.226 1.00 0.00 C ATOM 762 CD PRO B 29 -10.356 -2.702 1.053 1.00 0.00 C ATOM 0 HA PRO B 29 -11.016 -5.744 1.751 1.00 0.00 H new ATOM 0 HB2 PRO B 29 -10.996 -3.480 3.754 1.00 0.00 H new ATOM 0 HB3 PRO B 29 -9.832 -4.779 3.584 1.00 0.00 H new ATOM 0 HG2 PRO B 29 -9.200 -2.298 2.819 1.00 0.00 H new ATOM 0 HG3 PRO B 29 -8.637 -3.677 1.896 1.00 0.00 H new ATOM 0 HD2 PRO B 29 -10.903 -1.784 1.271 1.00 0.00 H new ATOM 0 HD3 PRO B 29 -9.737 -2.504 0.178 1.00 0.00 H new