USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 331 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 8 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.24) 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 15 GLN : amide:sc= 0.608 K(o=0.61,f=-4.7!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0153 X(o=-0.015,f=0) USER MOD Single : B 1 PHE N :NH3+ 143:sc= 0.302 (180deg=0.0302) USER MOD Single : B 3 ASN : amide:sc= -0.0687 X(o=-0.069,f=-0.55) USER MOD Single : B 4 GLN : amide:sc= -0.124 X(o=-0.12,f=-0.11) USER MOD Single : B 5 HIS : no HE2:sc= 0.498 K(o=0.5,f=-2.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0145 X(o=-0.014,f=-0.014) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.864 -0.965 -0.563 1.00 25.00 N ATOM 2 CA GLY A 1 2.819 0.363 -1.265 1.00 25.00 C ATOM 3 C GLY A 1 2.129 0.384 -2.660 1.00 25.00 C ATOM 4 O GLY A 1 1.332 1.251 -3.001 1.00 25.00 O ATOM 0 H1 GLY A 1 3.345 -0.857 0.353 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.895 -1.308 -0.407 1.00 25.00 H new ATOM 0 H3 GLY A 1 3.384 -1.650 -1.148 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.305 1.074 -0.619 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.841 0.722 -1.384 1.00 25.00 H new ATOM 9 N ILE A 2 2.497 -0.601 -3.476 1.00 25.00 N ATOM 10 CA ILE A 2 1.992 -0.735 -4.853 1.00 25.00 C ATOM 11 C ILE A 2 0.494 -0.921 -4.850 1.00 25.00 C ATOM 12 O ILE A 2 -0.248 -0.194 -5.529 1.00 25.00 O ATOM 13 CB ILE A 2 2.669 -1.979 -5.602 1.00 25.00 C ATOM 14 CG1 ILE A 2 4.060 -2.397 -5.066 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.823 -1.664 -7.127 1.00 25.00 C ATOM 16 CD1 ILE A 2 5.257 -1.408 -5.309 1.00 25.00 C ATOM 0 H ILE A 2 3.154 -1.333 -3.207 1.00 25.00 H new ATOM 0 HA ILE A 2 2.249 0.181 -5.385 1.00 25.00 H new ATOM 0 HB ILE A 2 1.993 -2.813 -5.413 1.00 25.00 H new ATOM 0 HG12 ILE A 2 3.972 -2.561 -3.992 1.00 25.00 H new ATOM 0 HG13 ILE A 2 4.319 -3.356 -5.515 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.284 -2.514 -7.629 1.00 25.00 H new ATOM 0 HG22 ILE A 2 1.841 -1.475 -7.561 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.452 -0.783 -7.255 1.00 25.00 H new ATOM 0 HD11 ILE A 2 6.168 -1.827 -4.882 1.00 25.00 H new ATOM 0 HD12 ILE A 2 5.394 -1.258 -6.380 1.00 25.00 H new ATOM 0 HD13 ILE A 2 5.041 -0.451 -4.834 1.00 25.00 H new ATOM 28 N VAL A 3 0.042 -1.894 -4.077 1.00 25.00 N ATOM 29 CA VAL A 3 -1.395 -2.192 -3.942 1.00 25.00 C ATOM 30 C VAL A 3 -2.141 -1.055 -3.201 1.00 25.00 C ATOM 31 O VAL A 3 -3.286 -0.756 -3.564 1.00 25.00 O ATOM 32 CB VAL A 3 -1.593 -3.559 -3.199 1.00 25.00 C ATOM 33 CG1 VAL A 3 -0.998 -3.517 -1.796 1.00 25.00 C ATOM 34 CG2 VAL A 3 -3.114 -3.884 -3.157 1.00 25.00 C ATOM 0 H VAL A 3 0.646 -2.502 -3.524 1.00 25.00 H new ATOM 0 HA VAL A 3 -1.822 -2.267 -4.942 1.00 25.00 H new ATOM 0 HB VAL A 3 -1.067 -4.346 -3.739 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -1.151 -4.479 -1.307 1.00 25.00 H new ATOM 0 HG12 VAL A 3 0.070 -3.308 -1.860 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -1.487 -2.734 -1.217 1.00 25.00 H new ATOM 0 HG21 VAL A 3 -3.269 -4.833 -2.643 1.00 25.00 H new ATOM 0 HG22 VAL A 3 -3.641 -3.092 -2.624 1.00 25.00 H new ATOM 0 HG23 VAL A 3 -3.499 -3.955 -4.174 1.00 25.00 H new ATOM 44 N GLU A 4 -1.459 -0.402 -2.239 1.00 25.00 N ATOM 45 CA GLU A 4 -2.083 0.678 -1.511 1.00 25.00 C ATOM 46 C GLU A 4 -2.393 1.828 -2.437 1.00 25.00 C ATOM 47 O GLU A 4 -3.412 2.526 -2.277 1.00 25.00 O ATOM 48 CB GLU A 4 -1.174 1.163 -0.355 1.00 25.00 C ATOM 49 CG GLU A 4 -1.702 2.364 0.506 1.00 25.00 C ATOM 50 CD GLU A 4 -0.678 2.852 1.483 1.00 25.00 C ATOM 51 OE1 GLU A 4 0.420 3.216 1.163 1.00 25.00 O ATOM 52 OE2 GLU A 4 -1.118 2.849 2.683 1.00 25.00 O ATOM 0 H GLU A 4 -0.499 -0.610 -1.965 1.00 25.00 H new ATOM 0 HA GLU A 4 -3.014 0.303 -1.086 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.995 0.320 0.312 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.210 1.446 -0.777 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -1.991 3.182 -0.153 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -2.598 2.056 1.045 1.00 25.00 H new ATOM 60 N GLN A 5 -1.497 2.081 -3.373 1.00 25.00 N ATOM 61 CA GLN A 5 -1.700 3.158 -4.385 1.00 25.00 C ATOM 62 C GLN A 5 -2.711 2.769 -5.482 1.00 25.00 C ATOM 63 O GLN A 5 -3.530 3.601 -5.837 1.00 25.00 O ATOM 64 CB GLN A 5 -0.386 3.547 -5.087 1.00 25.00 C ATOM 65 CG GLN A 5 -0.371 5.002 -5.568 1.00 25.00 C ATOM 66 CD GLN A 5 -0.490 5.968 -4.411 1.00 25.00 C ATOM 67 OE1 GLN A 5 -1.544 6.542 -4.183 1.00 25.00 O ATOM 68 NE2 GLN A 5 0.584 6.141 -3.675 1.00 25.00 N ATOM 0 H GLN A 5 -0.619 1.571 -3.472 1.00 25.00 H new ATOM 0 HA GLN A 5 -2.090 4.001 -3.814 1.00 25.00 H new ATOM 0 HB2 GLN A 5 0.446 3.388 -4.401 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -0.227 2.887 -5.940 1.00 25.00 H new ATOM 0 HG2 GLN A 5 0.553 5.197 -6.113 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.193 5.165 -6.265 1.00 25.00 H new ATOM 0 HE21 GLN A 5 1.444 5.641 -3.902 1.00 25.00 H new ATOM 0 HE22 GLN A 5 0.558 6.775 -2.877 1.00 25.00 H new ATOM 77 N CYS A 6 -2.616 1.581 -6.058 1.00 25.00 N ATOM 78 CA CYS A 6 -3.446 1.221 -7.216 1.00 25.00 C ATOM 79 C CYS A 6 -4.805 0.523 -6.919 1.00 25.00 C ATOM 80 O CYS A 6 -5.642 0.430 -7.831 1.00 25.00 O ATOM 81 CB CYS A 6 -2.627 0.340 -8.173 1.00 25.00 C ATOM 82 SG CYS A 6 -1.649 1.273 -9.403 1.00 25.00 S ATOM 0 H CYS A 6 -1.978 0.847 -5.751 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.723 2.179 -7.656 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.952 -0.283 -7.586 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -3.305 -0.332 -8.699 1.00 25.00 H new ATOM 87 N CYS A 7 -5.011 0.000 -5.721 1.00 25.00 N ATOM 88 CA CYS A 7 -6.249 -0.729 -5.453 1.00 25.00 C ATOM 89 C CYS A 7 -7.348 0.228 -5.000 1.00 25.00 C ATOM 90 O CYS A 7 -8.555 -0.130 -5.009 1.00 25.00 O ATOM 91 CB CYS A 7 -6.038 -1.861 -4.471 1.00 25.00 C ATOM 92 SG CYS A 7 -7.333 -3.102 -4.514 1.00 25.00 S ATOM 0 H CYS A 7 -4.361 0.061 -4.937 1.00 25.00 H new ATOM 0 HA CYS A 7 -6.575 -1.191 -6.385 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -5.081 -2.339 -4.681 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.974 -1.450 -3.464 1.00 25.00 H new ATOM 97 N THR A 8 -6.921 1.444 -4.662 1.00 25.00 N ATOM 98 CA THR A 8 -7.840 2.529 -4.328 1.00 25.00 C ATOM 99 C THR A 8 -7.887 3.431 -5.541 1.00 25.00 C ATOM 100 O THR A 8 -6.886 3.507 -6.260 1.00 25.00 O ATOM 101 CB THR A 8 -7.332 3.354 -3.084 1.00 25.00 C ATOM 102 OG1 THR A 8 -8.318 4.309 -2.690 1.00 25.00 O ATOM 103 CG2 THR A 8 -5.985 4.079 -3.350 1.00 25.00 C ATOM 0 H THR A 8 -5.936 1.703 -4.612 1.00 25.00 H new ATOM 0 HA THR A 8 -8.820 2.128 -4.070 1.00 25.00 H new ATOM 0 HB THR A 8 -7.162 2.636 -2.282 1.00 25.00 H new ATOM 0 HG1 THR A 8 -7.993 4.814 -1.916 1.00 25.00 H new ATOM 0 HG21 THR A 8 -5.686 4.630 -2.458 1.00 25.00 H new ATOM 0 HG22 THR A 8 -5.219 3.344 -3.596 1.00 25.00 H new ATOM 0 HG23 THR A 8 -6.103 4.773 -4.182 1.00 25.00 H new ATOM 111 N SER A 9 -9.001 4.122 -5.733 1.00 25.00 N ATOM 112 CA SER A 9 -9.151 4.985 -6.899 1.00 25.00 C ATOM 113 C SER A 9 -8.732 4.237 -8.182 1.00 25.00 C ATOM 114 O SER A 9 -8.821 2.998 -8.223 1.00 25.00 O ATOM 115 CB SER A 9 -8.328 6.234 -6.677 1.00 25.00 C ATOM 116 OG SER A 9 -8.433 6.624 -5.323 1.00 25.00 O ATOM 0 H SER A 9 -9.806 4.104 -5.106 1.00 25.00 H new ATOM 0 HA SER A 9 -10.195 5.270 -7.030 1.00 25.00 H new ATOM 0 HB2 SER A 9 -7.285 6.048 -6.935 1.00 25.00 H new ATOM 0 HB3 SER A 9 -8.679 7.036 -7.327 1.00 25.00 H new ATOM 0 HG SER A 9 -7.900 7.432 -5.173 1.00 25.00 H new ATOM 122 N ILE A 10 -8.342 4.984 -9.219 1.00 25.00 N ATOM 123 CA ILE A 10 -7.914 4.402 -10.480 1.00 25.00 C ATOM 124 C ILE A 10 -6.554 4.953 -10.853 1.00 25.00 C ATOM 125 O ILE A 10 -6.459 6.141 -11.146 1.00 25.00 O ATOM 126 CB ILE A 10 -8.888 4.781 -11.673 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.338 4.374 -11.302 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.426 4.109 -13.003 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.573 2.890 -11.160 1.00 25.00 C ATOM 0 H ILE A 10 -8.316 6.004 -9.202 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.903 3.321 -10.339 1.00 25.00 H new ATOM 0 HB ILE A 10 -8.860 5.859 -11.834 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.606 4.859 -10.363 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.013 4.761 -12.065 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.110 4.384 -13.806 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -7.420 4.447 -13.251 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.425 3.026 -12.882 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.616 2.710 -10.900 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.343 2.393 -12.103 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -9.929 2.493 -10.375 1.00 25.00 H new ATOM 141 N CYS A 11 -5.521 4.114 -10.816 1.00 25.00 N ATOM 142 CA CYS A 11 -4.163 4.574 -11.161 1.00 25.00 C ATOM 143 C CYS A 11 -3.905 4.393 -12.661 1.00 25.00 C ATOM 144 O CYS A 11 -4.613 3.654 -13.384 1.00 25.00 O ATOM 145 CB CYS A 11 -3.118 3.795 -10.334 1.00 25.00 C ATOM 146 SG CYS A 11 -3.092 2.002 -10.652 1.00 25.00 S ATOM 0 H CYS A 11 -5.587 3.130 -10.557 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.077 5.634 -10.924 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -2.129 4.203 -10.543 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.314 3.961 -9.275 1.00 25.00 H new ATOM 151 N SER A 12 -2.894 5.099 -13.148 1.00 25.00 N ATOM 152 CA SER A 12 -2.563 5.055 -14.577 1.00 25.00 C ATOM 153 C SER A 12 -1.336 4.222 -14.925 1.00 25.00 C ATOM 154 O SER A 12 -0.450 3.994 -14.106 1.00 25.00 O ATOM 155 CB SER A 12 -2.323 6.466 -15.028 1.00 25.00 C ATOM 156 OG SER A 12 -3.475 7.271 -14.957 1.00 25.00 O ATOM 0 H SER A 12 -2.292 5.703 -12.589 1.00 25.00 H new ATOM 0 HA SER A 12 -3.402 4.575 -15.081 1.00 25.00 H new ATOM 0 HB2 SER A 12 -1.539 6.909 -14.414 1.00 25.00 H new ATOM 0 HB3 SER A 12 -1.957 6.456 -16.055 1.00 25.00 H new ATOM 0 HG SER A 12 -3.260 8.178 -15.260 1.00 25.00 H new ATOM 162 N LEU A 13 -1.194 3.753 -16.167 1.00 25.00 N ATOM 163 CA LEU A 13 -0.058 2.939 -16.661 1.00 25.00 C ATOM 164 C LEU A 13 1.259 3.716 -16.574 1.00 25.00 C ATOM 165 O LEU A 13 2.482 3.147 -16.327 1.00 25.00 O ATOM 166 CB LEU A 13 -0.287 2.468 -18.083 1.00 25.00 C ATOM 167 CG LEU A 13 -1.457 1.453 -18.174 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.852 1.183 -19.636 1.00 25.00 C ATOM 169 CD2 LEU A 13 -1.143 0.147 -17.446 1.00 25.00 C ATOM 0 H LEU A 13 -1.889 3.932 -16.892 1.00 25.00 H new ATOM 0 HA LEU A 13 0.010 2.063 -16.017 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -0.500 3.326 -18.720 1.00 25.00 H new ATOM 0 HB3 LEU A 13 0.624 2.007 -18.464 1.00 25.00 H new ATOM 0 HG LEU A 13 -2.309 1.909 -17.670 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -2.674 0.468 -19.665 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.165 2.115 -20.106 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -0.997 0.774 -20.174 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.990 -0.533 -17.536 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -0.260 -0.313 -17.889 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -0.955 0.354 -16.392 1.00 25.00 H new ATOM 181 N TYR A 14 1.234 5.069 -16.662 1.00 25.00 N ATOM 182 CA TYR A 14 2.409 5.920 -16.468 1.00 25.00 C ATOM 183 C TYR A 14 2.972 5.712 -15.109 1.00 25.00 C ATOM 184 O TYR A 14 4.156 5.480 -14.888 1.00 25.00 O ATOM 185 CB TYR A 14 2.141 7.385 -16.702 1.00 25.00 C ATOM 186 CG TYR A 14 3.442 8.216 -16.729 1.00 25.00 C ATOM 187 CD1 TYR A 14 4.197 8.184 -17.869 1.00 25.00 C ATOM 188 CD2 TYR A 14 3.841 8.957 -15.627 1.00 25.00 C ATOM 189 CE1 TYR A 14 5.338 8.848 -17.949 1.00 25.00 C ATOM 190 CE2 TYR A 14 5.110 9.789 -15.667 1.00 25.00 C ATOM 191 CZ TYR A 14 5.880 9.613 -16.966 1.00 25.00 C ATOM 192 OH TYR A 14 7.028 10.238 -17.165 1.00 25.00 O ATOM 0 H TYR A 14 0.385 5.594 -16.872 1.00 25.00 H new ATOM 0 HA TYR A 14 3.134 5.618 -17.224 1.00 25.00 H new ATOM 0 HB2 TYR A 14 1.612 7.510 -17.647 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.486 7.763 -15.917 1.00 25.00 H new ATOM 0 HD1 TYR A 14 3.856 7.608 -18.717 1.00 25.00 H new ATOM 0 HD2 TYR A 14 3.241 8.942 -14.729 1.00 25.00 H new ATOM 0 HE1 TYR A 14 5.887 8.776 -18.877 1.00 25.00 H new ATOM 0 HE2 TYR A 14 5.430 10.434 -14.862 1.00 25.00 H new ATOM 0 HH TYR A 14 7.270 10.741 -16.360 1.00 25.00 H new ATOM 202 N GLN A 15 2.049 5.615 -14.125 1.00 25.00 N ATOM 203 CA GLN A 15 2.433 5.369 -12.726 1.00 25.00 C ATOM 204 C GLN A 15 2.940 3.957 -12.595 1.00 25.00 C ATOM 205 O GLN A 15 3.901 3.742 -11.917 1.00 25.00 O ATOM 206 CB GLN A 15 1.293 5.620 -11.737 1.00 25.00 C ATOM 207 CG GLN A 15 0.747 7.018 -11.658 1.00 25.00 C ATOM 208 CD GLN A 15 -0.440 7.108 -10.716 1.00 25.00 C ATOM 209 OE1 GLN A 15 -1.565 6.712 -11.089 1.00 25.00 O ATOM 210 NE2 GLN A 15 -0.248 7.614 -9.521 1.00 25.00 N ATOM 0 H GLN A 15 1.044 5.703 -14.277 1.00 25.00 H new ATOM 0 HA GLN A 15 3.218 6.080 -12.471 1.00 25.00 H new ATOM 0 HB2 GLN A 15 0.471 4.950 -11.992 1.00 25.00 H new ATOM 0 HB3 GLN A 15 1.639 5.336 -10.743 1.00 25.00 H new ATOM 0 HG2 GLN A 15 1.531 7.696 -11.320 1.00 25.00 H new ATOM 0 HG3 GLN A 15 0.447 7.348 -12.653 1.00 25.00 H new ATOM 0 HE21 GLN A 15 0.682 7.929 -9.244 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -1.028 7.692 -8.869 1.00 25.00 H new ATOM 219 N LEU A 16 2.285 2.980 -13.237 1.00 25.00 N ATOM 220 CA LEU A 16 2.727 1.568 -13.131 1.00 25.00 C ATOM 221 C LEU A 16 4.216 1.421 -13.554 1.00 25.00 C ATOM 222 O LEU A 16 4.981 0.697 -12.870 1.00 25.00 O ATOM 223 CB LEU A 16 1.851 0.653 -13.991 1.00 25.00 C ATOM 224 CG LEU A 16 0.779 -0.128 -13.189 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.570 0.666 -13.078 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.435 -1.411 -13.906 1.00 25.00 C ATOM 0 H LEU A 16 1.464 3.128 -13.825 1.00 25.00 H new ATOM 0 HA LEU A 16 2.626 1.269 -12.088 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.354 1.254 -14.753 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.490 -0.059 -14.513 1.00 25.00 H new ATOM 0 HG LEU A 16 1.204 -0.300 -12.200 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.291 0.080 -12.508 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.393 1.615 -12.572 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.964 0.855 -14.076 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.319 -1.955 -13.337 1.00 25.00 H new ATOM 0 HD22 LEU A 16 0.045 -1.180 -14.897 1.00 25.00 H new ATOM 0 HD23 LEU A 16 1.330 -2.025 -14.002 1.00 25.00 H new ATOM 238 N GLU A 17 4.644 2.152 -14.569 1.00 25.00 N ATOM 239 CA GLU A 17 6.058 2.112 -14.983 1.00 25.00 C ATOM 240 C GLU A 17 7.070 2.587 -13.929 1.00 25.00 C ATOM 241 O GLU A 17 8.222 2.231 -14.042 1.00 25.00 O ATOM 242 CB GLU A 17 6.257 2.876 -16.279 1.00 25.00 C ATOM 243 CG GLU A 17 5.944 2.039 -17.518 1.00 25.00 C ATOM 244 CD GLU A 17 6.557 2.590 -18.777 1.00 25.00 C ATOM 245 OE1 GLU A 17 5.980 3.300 -19.538 1.00 25.00 O ATOM 246 OE2 GLU A 17 7.775 2.239 -18.964 1.00 25.00 O ATOM 0 H GLU A 17 4.053 2.774 -15.121 1.00 25.00 H new ATOM 0 HA GLU A 17 6.272 1.053 -15.125 1.00 25.00 H new ATOM 0 HB2 GLU A 17 5.620 3.761 -16.274 1.00 25.00 H new ATOM 0 HB3 GLU A 17 7.288 3.225 -16.334 1.00 25.00 H new ATOM 0 HG2 GLU A 17 6.304 1.022 -17.362 1.00 25.00 H new ATOM 0 HG3 GLU A 17 4.863 1.979 -17.644 1.00 25.00 H new ATOM 254 N ASN A 18 6.621 3.277 -12.901 1.00 25.00 N ATOM 255 CA ASN A 18 7.508 3.718 -11.846 1.00 25.00 C ATOM 256 C ASN A 18 8.001 2.545 -10.994 1.00 25.00 C ATOM 257 O ASN A 18 9.036 2.684 -10.349 1.00 25.00 O ATOM 258 CB ASN A 18 6.817 4.674 -10.889 1.00 25.00 C ATOM 259 CG ASN A 18 6.263 5.930 -11.578 1.00 25.00 C ATOM 260 OD1 ASN A 18 6.593 6.268 -12.716 1.00 25.00 O ATOM 261 ND2 ASN A 18 5.467 6.664 -10.832 1.00 25.00 N ATOM 0 H ASN A 18 5.645 3.545 -12.774 1.00 25.00 H new ATOM 0 HA ASN A 18 8.338 4.209 -12.355 1.00 25.00 H new ATOM 0 HB2 ASN A 18 6.000 4.151 -10.391 1.00 25.00 H new ATOM 0 HB3 ASN A 18 7.522 4.974 -10.114 1.00 25.00 H new ATOM 0 HD21 ASN A 18 5.101 7.546 -11.191 1.00 25.00 H new ATOM 0 HD22 ASN A 18 5.216 6.352 -9.894 1.00 25.00 H new ATOM 268 N TYR A 19 7.226 1.478 -10.957 1.00 25.00 N ATOM 269 CA TYR A 19 7.612 0.304 -10.220 1.00 25.00 C ATOM 270 C TYR A 19 8.525 -0.578 -11.109 1.00 25.00 C ATOM 271 O TYR A 19 8.787 -1.736 -10.759 1.00 25.00 O ATOM 272 CB TYR A 19 6.343 -0.447 -9.768 1.00 25.00 C ATOM 273 CG TYR A 19 5.320 0.428 -9.070 1.00 25.00 C ATOM 274 CD1 TYR A 19 5.571 0.932 -7.810 1.00 25.00 C ATOM 275 CD2 TYR A 19 4.089 0.768 -9.685 1.00 25.00 C ATOM 276 CE1 TYR A 19 4.665 1.750 -7.110 1.00 25.00 C ATOM 277 CE2 TYR A 19 3.174 1.629 -9.031 1.00 25.00 C ATOM 278 CZ TYR A 19 3.473 2.124 -7.745 1.00 25.00 C ATOM 279 OH TYR A 19 2.567 2.910 -7.037 1.00 25.00 O ATOM 0 H TYR A 19 6.326 1.406 -11.431 1.00 25.00 H new ATOM 0 HA TYR A 19 8.177 0.574 -9.328 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.877 -0.908 -10.639 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.632 -1.255 -9.096 1.00 25.00 H new ATOM 0 HD1 TYR A 19 6.510 0.686 -7.337 1.00 25.00 H new ATOM 0 HD2 TYR A 19 3.847 0.368 -10.659 1.00 25.00 H new ATOM 0 HE1 TYR A 19 4.883 2.082 -6.106 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.250 1.906 -9.516 1.00 25.00 H new ATOM 0 HH TYR A 19 1.786 3.095 -7.599 1.00 25.00 H new ATOM 289 N CYS A 20 8.959 -0.092 -12.253 1.00 25.00 N ATOM 290 CA CYS A 20 9.766 -0.938 -13.156 1.00 25.00 C ATOM 291 C CYS A 20 10.880 -0.132 -13.814 1.00 25.00 C ATOM 292 O CYS A 20 11.064 1.074 -13.544 1.00 25.00 O ATOM 293 CB CYS A 20 8.855 -1.485 -14.258 1.00 25.00 C ATOM 294 SG CYS A 20 9.470 -3.046 -15.050 1.00 25.00 S ATOM 0 H CYS A 20 8.782 0.855 -12.588 1.00 25.00 H new ATOM 0 HA CYS A 20 10.210 -1.743 -12.571 1.00 25.00 H new ATOM 0 HB2 CYS A 20 7.866 -1.669 -13.838 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.737 -0.723 -15.028 1.00 25.00 H new ATOM 299 N ASN A 21 11.573 -0.743 -14.801 1.00 25.00 N ATOM 300 CA ASN A 21 12.544 -0.007 -15.624 1.00 25.00 C ATOM 301 C ASN A 21 11.987 0.211 -17.009 1.00 25.00 C ATOM 302 O ASN A 21 12.045 -0.592 -17.940 1.00 25.00 O ATOM 303 CB ASN A 21 13.937 -0.736 -15.649 1.00 25.00 C ATOM 304 CG ASN A 21 14.724 -0.605 -14.373 1.00 25.00 C ATOM 305 OD1 ASN A 21 15.144 0.440 -13.955 1.00 25.00 O ATOM 306 ND2 ASN A 21 14.994 -1.735 -13.751 1.00 25.00 N ATOM 307 OXT ASN A 21 11.402 1.351 -17.132 1.00 25.00 O ATOM 0 H ASN A 21 11.477 -1.730 -15.041 1.00 25.00 H new ATOM 0 HA ASN A 21 12.716 0.972 -15.177 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.777 -1.794 -15.857 1.00 25.00 H new ATOM 0 HB3 ASN A 21 14.530 -0.335 -16.471 1.00 25.00 H new ATOM 0 HD21 ASN A 21 15.565 -1.728 -12.906 1.00 25.00 H new ATOM 0 HD22 ASN A 21 14.632 -2.617 -14.115 1.00 25.00 H new ATOM 316 N PHE B 1 -6.379 0.095 -23.291 1.00 25.00 N ATOM 317 CA PHE B 1 -6.914 -0.439 -21.989 1.00 25.00 C ATOM 318 C PHE B 1 -7.358 0.639 -20.945 1.00 25.00 C ATOM 319 O PHE B 1 -6.626 1.540 -20.552 1.00 25.00 O ATOM 320 CB PHE B 1 -5.869 -1.373 -21.338 1.00 25.00 C ATOM 321 CG PHE B 1 -5.457 -2.560 -22.143 1.00 25.00 C ATOM 322 CD1 PHE B 1 -6.201 -3.736 -22.193 1.00 25.00 C ATOM 323 CD2 PHE B 1 -4.272 -2.482 -22.873 1.00 25.00 C ATOM 324 CE1 PHE B 1 -5.781 -4.866 -22.966 1.00 25.00 C ATOM 325 CE2 PHE B 1 -3.841 -3.587 -23.624 1.00 25.00 C ATOM 326 CZ PHE B 1 -4.595 -4.791 -23.671 1.00 25.00 C ATOM 0 H1 PHE B 1 -5.598 -0.508 -23.619 1.00 25.00 H new ATOM 0 H2 PHE B 1 -7.137 0.098 -24.003 1.00 25.00 H new ATOM 0 H3 PHE B 1 -6.032 1.065 -23.152 1.00 25.00 H new ATOM 0 HA PHE B 1 -7.824 -0.973 -22.261 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -4.979 -0.786 -21.111 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -6.269 -1.725 -20.387 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -7.122 -3.798 -21.632 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -3.687 -1.574 -22.861 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -6.382 -5.763 -22.997 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -2.916 -3.521 -24.178 1.00 25.00 H new ATOM 0 HZ PHE B 1 -4.246 -5.634 -24.249 1.00 25.00 H new ATOM 337 N VAL B 2 -8.642 0.543 -20.513 1.00 25.00 N ATOM 338 CA VAL B 2 -9.183 1.450 -19.466 1.00 25.00 C ATOM 339 C VAL B 2 -9.180 0.668 -18.163 1.00 25.00 C ATOM 340 O VAL B 2 -9.708 -0.440 -18.084 1.00 25.00 O ATOM 341 CB VAL B 2 -10.654 1.969 -19.789 1.00 25.00 C ATOM 342 CG1 VAL B 2 -11.163 2.906 -18.673 1.00 25.00 C ATOM 343 CG2 VAL B 2 -10.680 2.722 -21.105 1.00 25.00 C ATOM 0 H VAL B 2 -9.312 -0.140 -20.866 1.00 25.00 H new ATOM 0 HA VAL B 2 -8.560 2.343 -19.411 1.00 25.00 H new ATOM 0 HB VAL B 2 -11.302 1.095 -19.854 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -12.169 3.248 -18.916 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -11.181 2.367 -17.726 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -10.498 3.766 -18.589 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -11.694 3.068 -21.306 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -10.009 3.579 -21.047 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -10.356 2.061 -21.909 1.00 25.00 H new ATOM 353 N ASN B 3 -8.437 1.149 -17.189 1.00 25.00 N ATOM 354 CA ASN B 3 -8.220 0.399 -15.946 1.00 25.00 C ATOM 355 C ASN B 3 -9.421 0.474 -15.027 1.00 25.00 C ATOM 356 O ASN B 3 -10.165 1.413 -15.063 1.00 25.00 O ATOM 357 CB ASN B 3 -7.011 1.005 -15.205 1.00 25.00 C ATOM 358 CG ASN B 3 -5.750 0.314 -15.543 1.00 25.00 C ATOM 359 OD1 ASN B 3 -5.703 -0.916 -15.605 1.00 25.00 O ATOM 360 ND2 ASN B 3 -4.709 1.044 -15.741 1.00 25.00 N ATOM 0 H ASN B 3 -7.969 2.054 -17.223 1.00 25.00 H new ATOM 0 HA ASN B 3 -8.048 -0.645 -16.209 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -6.924 2.062 -15.457 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.179 0.947 -14.130 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -3.813 0.607 -15.956 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -4.780 2.060 -15.683 1.00 25.00 H new ATOM 367 N GLN B 4 -9.470 -0.472 -14.095 1.00 25.00 N ATOM 368 CA GLN B 4 -10.407 -0.451 -12.980 1.00 25.00 C ATOM 369 C GLN B 4 -9.550 -0.609 -11.745 1.00 25.00 C ATOM 370 O GLN B 4 -8.360 -0.759 -11.858 1.00 25.00 O ATOM 371 CB GLN B 4 -11.389 -1.596 -13.125 1.00 25.00 C ATOM 372 CG GLN B 4 -12.883 -1.137 -13.219 1.00 25.00 C ATOM 373 CD GLN B 4 -13.190 -0.174 -14.343 1.00 25.00 C ATOM 374 OE1 GLN B 4 -13.857 0.788 -14.143 1.00 25.00 O ATOM 375 NE2 GLN B 4 -12.721 -0.470 -15.537 1.00 25.00 N ATOM 0 H GLN B 4 -8.853 -1.284 -14.094 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.996 0.465 -12.934 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -11.137 -2.168 -14.018 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -11.278 -2.268 -12.274 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -13.511 -2.020 -13.337 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -13.163 -0.670 -12.275 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -12.151 -1.306 -15.668 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -12.927 0.137 -16.331 1.00 25.00 H new ATOM 384 N HIS B 5 -10.173 -0.732 -10.571 1.00 25.00 N ATOM 385 CA HIS B 5 -9.371 -1.064 -9.345 1.00 25.00 C ATOM 386 C HIS B 5 -8.641 -2.394 -9.581 1.00 25.00 C ATOM 387 O HIS B 5 -9.187 -3.295 -10.259 1.00 25.00 O ATOM 388 CB HIS B 5 -10.266 -1.225 -8.111 1.00 25.00 C ATOM 389 CG HIS B 5 -11.199 -0.095 -7.935 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.796 1.193 -7.622 1.00 25.00 N ATOM 391 CD2 HIS B 5 -12.536 -0.020 -8.097 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.852 1.952 -7.539 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.903 1.243 -7.849 1.00 25.00 N ATOM 0 H HIS B 5 -11.176 -0.618 -10.423 1.00 25.00 H new ATOM 0 HA HIS B 5 -8.672 -0.247 -9.166 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -10.835 -2.151 -8.198 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -9.641 -1.317 -7.223 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.833 1.497 -7.480 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -13.191 -0.832 -8.376 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.857 2.995 -7.260 1.00 25.00 H new ATOM 402 N LEU B 6 -7.447 -2.553 -9.040 1.00 25.00 N ATOM 403 CA LEU B 6 -6.675 -3.770 -9.178 1.00 25.00 C ATOM 404 C LEU B 6 -5.755 -3.936 -7.983 1.00 25.00 C ATOM 405 O LEU B 6 -5.059 -2.999 -7.575 1.00 25.00 O ATOM 406 CB LEU B 6 -5.910 -3.753 -10.513 1.00 25.00 C ATOM 407 CG LEU B 6 -4.765 -2.766 -10.846 1.00 25.00 C ATOM 408 CD1 LEU B 6 -4.314 -3.145 -12.258 1.00 25.00 C ATOM 409 CD2 LEU B 6 -5.147 -1.260 -10.847 1.00 25.00 C ATOM 0 H LEU B 6 -6.983 -1.832 -8.487 1.00 25.00 H new ATOM 0 HA LEU B 6 -7.339 -4.634 -9.196 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -5.495 -4.753 -10.638 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -6.661 -3.620 -11.292 1.00 25.00 H new ATOM 0 HG LEU B 6 -4.007 -2.858 -10.068 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -3.501 -2.489 -12.569 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -3.968 -4.179 -12.264 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -5.151 -3.038 -12.948 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -4.269 -0.662 -11.093 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -5.926 -1.083 -11.589 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -5.514 -0.977 -9.860 1.00 25.00 H new ATOM 421 N CYS B 7 -5.787 -5.123 -7.422 1.00 25.00 N ATOM 422 CA CYS B 7 -5.085 -5.406 -6.186 1.00 25.00 C ATOM 423 C CYS B 7 -4.116 -6.563 -6.472 1.00 25.00 C ATOM 424 O CYS B 7 -2.906 -6.436 -6.353 1.00 25.00 O ATOM 425 CB CYS B 7 -6.069 -5.878 -5.110 1.00 25.00 C ATOM 426 SG CYS B 7 -6.423 -4.741 -3.753 1.00 25.00 S ATOM 0 H CYS B 7 -6.297 -5.918 -7.806 1.00 25.00 H new ATOM 0 HA CYS B 7 -4.572 -4.510 -5.837 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -7.012 -6.122 -5.599 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -5.683 -6.803 -4.682 1.00 25.00 H new ATOM 444 N SER B 9 -3.205 -10.411 -8.883 1.00 25.00 N ATOM 445 CA SER B 9 -2.364 -10.767 -10.061 1.00 25.00 C ATOM 446 C SER B 9 -2.606 -9.883 -11.288 1.00 25.00 C ATOM 447 O SER B 9 -1.708 -9.698 -12.080 1.00 25.00 O ATOM 448 CB SER B 9 -2.668 -12.232 -10.457 1.00 25.00 C ATOM 449 OG SER B 9 -1.923 -12.605 -11.602 1.00 25.00 O ATOM 0 HA SER B 9 -1.327 -10.620 -9.760 1.00 25.00 H new ATOM 0 HB2 SER B 9 -2.426 -12.896 -9.627 1.00 25.00 H new ATOM 0 HB3 SER B 9 -3.733 -12.347 -10.657 1.00 25.00 H new ATOM 0 HG SER B 9 -2.127 -13.534 -11.836 1.00 25.00 H new ATOM 455 N HIS B 10 -3.792 -9.303 -11.444 1.00 25.00 N ATOM 456 CA HIS B 10 -4.040 -8.370 -12.509 1.00 25.00 C ATOM 457 C HIS B 10 -3.064 -7.187 -12.474 1.00 25.00 C ATOM 458 O HIS B 10 -2.618 -6.779 -13.517 1.00 25.00 O ATOM 459 CB HIS B 10 -5.491 -7.894 -12.408 1.00 25.00 C ATOM 460 CG HIS B 10 -6.494 -8.999 -12.604 1.00 25.00 C ATOM 461 ND1 HIS B 10 -6.829 -9.543 -13.857 1.00 25.00 N ATOM 462 CD2 HIS B 10 -7.250 -9.736 -11.724 1.00 25.00 C ATOM 463 CE1 HIS B 10 -7.681 -10.559 -13.672 1.00 25.00 C ATOM 464 NE2 HIS B 10 -7.967 -10.668 -12.406 1.00 25.00 N ATOM 0 H HIS B 10 -4.593 -9.472 -10.836 1.00 25.00 H new ATOM 0 HA HIS B 10 -3.879 -8.869 -13.465 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -5.649 -7.438 -11.431 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -5.665 -7.118 -13.154 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -7.271 -9.596 -10.653 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -8.072 -11.193 -14.454 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -8.618 -11.338 -11.996 1.00 25.00 H new ATOM 473 N LEU B 11 -2.686 -6.714 -11.288 1.00 25.00 N ATOM 474 CA LEU B 11 -1.705 -5.648 -11.159 1.00 25.00 C ATOM 475 C LEU B 11 -0.327 -6.103 -11.663 1.00 25.00 C ATOM 476 O LEU B 11 0.412 -5.316 -12.308 1.00 25.00 O ATOM 477 CB LEU B 11 -1.625 -5.190 -9.702 1.00 25.00 C ATOM 478 CG LEU B 11 -0.709 -4.075 -9.171 1.00 25.00 C ATOM 479 CD1 LEU B 11 0.661 -4.673 -8.958 1.00 25.00 C ATOM 480 CD2 LEU B 11 -0.612 -2.742 -9.973 1.00 25.00 C ATOM 0 H LEU B 11 -3.050 -7.058 -10.399 1.00 25.00 H new ATOM 0 HA LEU B 11 -2.022 -4.807 -11.776 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -2.639 -4.900 -9.425 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -1.378 -6.080 -9.123 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.187 -3.735 -8.252 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.338 -3.907 -8.580 1.00 25.00 H new ATOM 0 HD12 LEU B 11 0.595 -5.486 -8.235 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.041 -5.058 -9.904 1.00 25.00 H new ATOM 0 HD21 LEU B 11 0.073 -2.062 -9.467 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.243 -2.948 -10.978 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.598 -2.283 -10.036 1.00 25.00 H new ATOM 492 N VAL B 12 0.014 -7.330 -11.349 1.00 25.00 N ATOM 493 CA VAL B 12 1.340 -7.868 -11.709 1.00 25.00 C ATOM 494 C VAL B 12 1.347 -8.101 -13.239 1.00 25.00 C ATOM 495 O VAL B 12 2.370 -7.784 -13.910 1.00 25.00 O ATOM 496 CB VAL B 12 1.576 -9.239 -10.961 1.00 25.00 C ATOM 497 CG1 VAL B 12 2.941 -9.817 -11.301 1.00 25.00 C ATOM 498 CG2 VAL B 12 1.409 -9.074 -9.457 1.00 25.00 C ATOM 0 H VAL B 12 -0.589 -7.983 -10.850 1.00 25.00 H new ATOM 0 HA VAL B 12 2.130 -7.174 -11.421 1.00 25.00 H new ATOM 0 HB VAL B 12 0.820 -9.945 -11.305 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.078 -10.761 -10.773 1.00 25.00 H new ATOM 0 HG12 VAL B 12 3.006 -9.989 -12.375 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.719 -9.116 -10.999 1.00 25.00 H new ATOM 0 HG21 VAL B 12 1.577 -10.032 -8.965 1.00 25.00 H new ATOM 0 HG22 VAL B 12 2.131 -8.346 -9.088 1.00 25.00 H new ATOM 0 HG23 VAL B 12 0.399 -8.726 -9.239 1.00 25.00 H new ATOM 508 N GLU B 13 0.241 -8.565 -13.780 1.00 25.00 N ATOM 509 CA GLU B 13 0.123 -8.771 -15.226 1.00 25.00 C ATOM 510 C GLU B 13 0.216 -7.434 -15.947 1.00 25.00 C ATOM 511 O GLU B 13 0.917 -7.333 -16.933 1.00 25.00 O ATOM 512 CB GLU B 13 -1.171 -9.498 -15.589 1.00 25.00 C ATOM 513 CG GLU B 13 -1.214 -10.135 -16.983 1.00 25.00 C ATOM 514 CD GLU B 13 -2.600 -10.283 -17.496 1.00 25.00 C ATOM 515 OE1 GLU B 13 -2.926 -9.971 -18.589 1.00 25.00 O ATOM 516 OE2 GLU B 13 -3.427 -10.749 -16.587 1.00 25.00 O ATOM 0 H GLU B 13 -0.595 -8.810 -13.249 1.00 25.00 H new ATOM 0 HA GLU B 13 0.948 -9.406 -15.548 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.346 -10.279 -14.849 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -1.997 -8.791 -15.508 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -0.636 -9.524 -17.677 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.736 -11.114 -16.947 1.00 25.00 H new ATOM 524 N ALA B 14 -0.467 -6.435 -15.456 1.00 25.00 N ATOM 525 CA ALA B 14 -0.390 -5.094 -16.041 1.00 25.00 C ATOM 526 C ALA B 14 1.074 -4.575 -15.954 1.00 25.00 C ATOM 527 O ALA B 14 1.578 -4.037 -16.932 1.00 25.00 O ATOM 528 CB ALA B 14 -1.366 -4.121 -15.296 1.00 25.00 C ATOM 0 H ALA B 14 -1.089 -6.510 -14.651 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.689 -5.138 -17.088 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.299 -3.128 -15.740 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -2.387 -4.491 -15.386 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -1.091 -4.066 -14.243 1.00 25.00 H new ATOM 534 N LEU B 15 1.757 -4.794 -14.847 1.00 25.00 N ATOM 535 CA LEU B 15 3.147 -4.367 -14.719 1.00 25.00 C ATOM 536 C LEU B 15 4.044 -5.021 -15.786 1.00 25.00 C ATOM 537 O LEU B 15 4.794 -4.348 -16.468 1.00 25.00 O ATOM 538 CB LEU B 15 3.724 -4.740 -13.351 1.00 25.00 C ATOM 539 CG LEU B 15 4.296 -3.623 -12.466 1.00 25.00 C ATOM 540 CD1 LEU B 15 4.563 -4.128 -11.098 1.00 25.00 C ATOM 541 CD2 LEU B 15 5.518 -2.984 -13.110 1.00 25.00 C ATOM 0 H LEU B 15 1.379 -5.263 -14.024 1.00 25.00 H new ATOM 0 HA LEU B 15 3.139 -3.284 -14.846 1.00 25.00 H new ATOM 0 HB2 LEU B 15 2.938 -5.241 -12.786 1.00 25.00 H new ATOM 0 HB3 LEU B 15 4.515 -5.472 -13.514 1.00 25.00 H new ATOM 0 HG LEU B 15 3.551 -2.832 -12.372 1.00 25.00 H new ATOM 0 HD11 LEU B 15 4.968 -3.322 -10.485 1.00 25.00 H new ATOM 0 HD12 LEU B 15 3.634 -4.489 -10.656 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.283 -4.945 -11.146 1.00 25.00 H new ATOM 0 HD21 LEU B 15 5.901 -2.197 -12.461 1.00 25.00 H new ATOM 0 HD22 LEU B 15 6.289 -3.740 -13.257 1.00 25.00 H new ATOM 0 HD23 LEU B 15 5.240 -2.557 -14.073 1.00 25.00 H new ATOM 553 N TYR B 16 3.900 -6.322 -15.986 1.00 25.00 N ATOM 554 CA TYR B 16 4.630 -7.057 -17.047 1.00 25.00 C ATOM 555 C TYR B 16 4.344 -6.497 -18.451 1.00 25.00 C ATOM 556 O TYR B 16 5.272 -6.236 -19.216 1.00 25.00 O ATOM 557 CB TYR B 16 4.215 -8.538 -17.022 1.00 25.00 C ATOM 558 CG TYR B 16 4.709 -9.307 -18.227 1.00 25.00 C ATOM 559 CD1 TYR B 16 6.031 -9.836 -18.222 1.00 25.00 C ATOM 560 CD2 TYR B 16 3.898 -9.526 -19.338 1.00 25.00 C ATOM 561 CE1 TYR B 16 6.556 -10.547 -19.367 1.00 25.00 C ATOM 562 CE2 TYR B 16 4.421 -10.264 -20.484 1.00 25.00 C ATOM 563 CZ TYR B 16 5.732 -10.768 -20.493 1.00 25.00 C ATOM 564 OH TYR B 16 6.244 -11.413 -21.567 1.00 25.00 O ATOM 0 H TYR B 16 3.280 -6.910 -15.428 1.00 25.00 H new ATOM 0 HA TYR B 16 5.695 -6.941 -16.844 1.00 25.00 H new ATOM 0 HB2 TYR B 16 4.603 -9.004 -16.116 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.128 -8.605 -16.975 1.00 25.00 H new ATOM 0 HD1 TYR B 16 6.652 -9.704 -17.348 1.00 25.00 H new ATOM 0 HD2 TYR B 16 2.885 -9.151 -19.352 1.00 25.00 H new ATOM 0 HE1 TYR B 16 7.574 -10.908 -19.361 1.00 25.00 H new ATOM 0 HE2 TYR B 16 3.787 -10.426 -21.343 1.00 25.00 H new ATOM 0 HH TYR B 16 5.556 -11.490 -22.261 1.00 25.00 H new ATOM 574 N LEU B 17 3.058 -6.259 -18.731 1.00 25.00 N ATOM 575 CA LEU B 17 2.634 -5.820 -20.055 1.00 25.00 C ATOM 576 C LEU B 17 3.172 -4.430 -20.358 1.00 25.00 C ATOM 577 O LEU B 17 3.624 -4.180 -21.471 1.00 25.00 O ATOM 578 CB LEU B 17 1.097 -5.815 -20.158 1.00 25.00 C ATOM 579 CG LEU B 17 0.382 -7.170 -20.234 1.00 25.00 C ATOM 580 CD1 LEU B 17 -1.145 -6.900 -20.113 1.00 25.00 C ATOM 581 CD2 LEU B 17 0.670 -7.974 -21.486 1.00 25.00 C ATOM 0 H LEU B 17 2.299 -6.364 -18.058 1.00 25.00 H new ATOM 0 HA LEU B 17 3.036 -6.521 -20.786 1.00 25.00 H new ATOM 0 HB2 LEU B 17 0.705 -5.277 -19.295 1.00 25.00 H new ATOM 0 HB3 LEU B 17 0.822 -5.241 -21.043 1.00 25.00 H new ATOM 0 HG LEU B 17 0.762 -7.785 -19.418 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.687 -7.845 -20.163 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.354 -6.412 -19.161 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.466 -6.254 -20.930 1.00 25.00 H new ATOM 0 HD21 LEU B 17 0.121 -8.915 -21.449 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.358 -7.406 -22.363 1.00 25.00 H new ATOM 0 HD23 LEU B 17 1.739 -8.180 -21.548 1.00 25.00 H new ATOM 593 N VAL B 18 3.043 -3.490 -19.423 1.00 25.00 N ATOM 594 CA VAL B 18 3.507 -2.130 -19.678 1.00 25.00 C ATOM 595 C VAL B 18 5.041 -2.027 -19.711 1.00 25.00 C ATOM 596 O VAL B 18 5.598 -1.206 -20.385 1.00 25.00 O ATOM 597 CB VAL B 18 2.881 -1.119 -18.688 1.00 25.00 C ATOM 598 CG1 VAL B 18 3.519 -1.193 -17.274 1.00 25.00 C ATOM 599 CG2 VAL B 18 2.978 0.368 -19.249 1.00 25.00 C ATOM 0 H VAL B 18 2.631 -3.640 -18.502 1.00 25.00 H new ATOM 0 HA VAL B 18 3.161 -1.864 -20.677 1.00 25.00 H new ATOM 0 HB VAL B 18 1.832 -1.398 -18.590 1.00 25.00 H new ATOM 0 HG11 VAL B 18 3.042 -0.462 -16.621 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.379 -2.193 -16.863 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.585 -0.976 -17.344 1.00 25.00 H new ATOM 0 HG21 VAL B 18 2.530 1.057 -18.533 1.00 25.00 H new ATOM 0 HG22 VAL B 18 4.025 0.632 -19.401 1.00 25.00 H new ATOM 0 HG23 VAL B 18 2.446 0.434 -20.198 1.00 25.00 H new ATOM 609 N CYS B 19 5.735 -2.860 -18.933 1.00 25.00 N ATOM 610 CA CYS B 19 7.190 -2.754 -18.801 1.00 25.00 C ATOM 611 C CYS B 19 7.965 -3.599 -19.812 1.00 25.00 C ATOM 612 O CYS B 19 9.034 -3.250 -20.252 1.00 25.00 O ATOM 613 CB CYS B 19 7.640 -3.176 -17.397 1.00 25.00 C ATOM 614 SG CYS B 19 9.344 -2.631 -17.025 1.00 25.00 S ATOM 0 H CYS B 19 5.316 -3.612 -18.387 1.00 25.00 H new ATOM 0 HA CYS B 19 7.415 -1.705 -18.992 1.00 25.00 H new ATOM 0 HB2 CYS B 19 6.957 -2.758 -16.658 1.00 25.00 H new ATOM 0 HB3 CYS B 19 7.580 -4.261 -17.309 1.00 25.00 H new ATOM 619 N GLY B 20 7.428 -4.783 -20.137 1.00 25.00 N ATOM 620 CA GLY B 20 8.084 -5.684 -21.030 1.00 25.00 C ATOM 621 C GLY B 20 8.934 -6.693 -20.296 1.00 25.00 C ATOM 622 O GLY B 20 8.912 -6.809 -19.091 1.00 25.00 O ATOM 0 H GLY B 20 6.534 -5.120 -19.780 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.339 -6.206 -21.630 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.709 -5.118 -21.721 1.00 25.00 H new ATOM 626 N GLU B 21 9.671 -7.487 -21.057 1.00 25.00 N ATOM 627 CA GLU B 21 10.337 -8.668 -20.497 1.00 25.00 C ATOM 628 C GLU B 21 11.510 -8.356 -19.581 1.00 25.00 C ATOM 629 O GLU B 21 12.110 -9.285 -19.024 1.00 25.00 O ATOM 630 CB GLU B 21 10.814 -9.624 -21.600 1.00 25.00 C ATOM 631 CG GLU B 21 9.734 -10.148 -22.510 1.00 25.00 C ATOM 632 CD GLU B 21 10.226 -11.163 -23.475 1.00 25.00 C ATOM 633 OE1 GLU B 21 9.625 -11.489 -24.459 1.00 25.00 O ATOM 634 OE2 GLU B 21 11.339 -11.708 -23.125 1.00 25.00 O ATOM 0 H GLU B 21 9.826 -7.343 -22.055 1.00 25.00 H new ATOM 0 HA GLU B 21 9.568 -9.143 -19.888 1.00 25.00 H new ATOM 0 HB2 GLU B 21 11.559 -9.109 -22.207 1.00 25.00 H new ATOM 0 HB3 GLU B 21 11.314 -10.472 -21.132 1.00 25.00 H new ATOM 0 HG2 GLU B 21 8.939 -10.585 -21.906 1.00 25.00 H new ATOM 0 HG3 GLU B 21 9.295 -9.315 -23.060 1.00 25.00 H new ATOM 642 N ARG B 22 11.822 -7.085 -19.377 1.00 25.00 N ATOM 643 CA ARG B 22 12.949 -6.728 -18.501 1.00 25.00 C ATOM 644 C ARG B 22 12.664 -7.129 -17.060 1.00 25.00 C ATOM 645 O ARG B 22 13.563 -7.615 -16.373 1.00 25.00 O ATOM 646 CB ARG B 22 13.376 -5.232 -18.626 1.00 25.00 C ATOM 647 CG ARG B 22 12.298 -4.162 -19.029 1.00 25.00 C ATOM 648 CD ARG B 22 12.579 -3.614 -20.486 1.00 25.00 C ATOM 649 NE ARG B 22 11.895 -2.315 -20.823 1.00 25.00 N ATOM 650 CZ ARG B 22 12.145 -1.570 -21.904 1.00 25.00 C ATOM 651 NH1 ARG B 22 12.989 -1.987 -22.828 1.00 25.00 N ATOM 652 NH2 ARG B 22 11.546 -0.427 -22.090 1.00 25.00 N ATOM 0 H ARG B 22 11.329 -6.294 -19.791 1.00 25.00 H new ATOM 0 HA ARG B 22 13.810 -7.301 -18.844 1.00 25.00 H new ATOM 0 HB2 ARG B 22 13.798 -4.929 -17.668 1.00 25.00 H new ATOM 0 HB3 ARG B 22 14.181 -5.180 -19.359 1.00 25.00 H new ATOM 0 HG2 ARG B 22 11.303 -4.606 -18.986 1.00 25.00 H new ATOM 0 HG3 ARG B 22 12.310 -3.338 -18.316 1.00 25.00 H new ATOM 0 HD2 ARG B 22 13.654 -3.483 -20.607 1.00 25.00 H new ATOM 0 HD3 ARG B 22 12.267 -4.369 -21.208 1.00 25.00 H new ATOM 0 HE ARG B 22 11.184 -1.977 -20.174 1.00 25.00 H new ATOM 0 HH11 ARG B 22 13.458 -2.886 -22.721 1.00 25.00 H new ATOM 0 HH12 ARG B 22 13.172 -1.410 -23.649 1.00 25.00 H new ATOM 0 HH21 ARG B 22 10.873 -0.086 -21.404 1.00 25.00 H new ATOM 0 HH22 ARG B 22 11.751 0.127 -22.922 1.00 25.00 H new ATOM 666 N GLY B 23 11.390 -7.042 -16.665 1.00 25.00 N ATOM 667 CA GLY B 23 11.013 -7.446 -15.348 1.00 25.00 C ATOM 668 C GLY B 23 11.083 -6.324 -14.304 1.00 25.00 C ATOM 669 O GLY B 23 11.740 -5.348 -14.500 1.00 25.00 O ATOM 0 H GLY B 23 10.626 -6.697 -17.246 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.996 -7.838 -15.377 1.00 25.00 H new ATOM 0 HA3 GLY B 23 11.661 -8.263 -15.031 1.00 25.00 H new ATOM 673 N PHE B 24 10.396 -6.521 -13.207 1.00 25.00 N ATOM 674 CA PHE B 24 10.262 -5.563 -12.135 1.00 25.00 C ATOM 675 C PHE B 24 10.671 -6.216 -10.768 1.00 25.00 C ATOM 676 O PHE B 24 10.605 -5.548 -9.719 1.00 25.00 O ATOM 677 CB PHE B 24 8.822 -5.125 -12.058 1.00 25.00 C ATOM 678 CG PHE B 24 7.850 -6.238 -12.295 1.00 25.00 C ATOM 679 CD1 PHE B 24 7.434 -7.071 -11.217 1.00 25.00 C ATOM 680 CD2 PHE B 24 7.321 -6.497 -13.562 1.00 25.00 C ATOM 681 CE1 PHE B 24 6.492 -8.102 -11.422 1.00 25.00 C ATOM 682 CE2 PHE B 24 6.374 -7.556 -13.776 1.00 25.00 C ATOM 683 CZ PHE B 24 5.968 -8.352 -12.700 1.00 25.00 C ATOM 0 H PHE B 24 9.893 -7.390 -13.028 1.00 25.00 H new ATOM 0 HA PHE B 24 10.913 -4.710 -12.329 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.634 -4.691 -11.076 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.649 -4.339 -12.793 1.00 25.00 H new ATOM 0 HD1 PHE B 24 7.844 -6.912 -10.231 1.00 25.00 H new ATOM 0 HD2 PHE B 24 7.631 -5.888 -14.398 1.00 25.00 H new ATOM 0 HE1 PHE B 24 6.171 -8.705 -10.586 1.00 25.00 H new ATOM 0 HE2 PHE B 24 5.977 -7.737 -14.764 1.00 25.00 H new ATOM 0 HZ PHE B 24 5.258 -9.152 -12.851 1.00 25.00 H new