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 Single : A 1 GLY N :NH3+ -175:sc=0.000582 (180deg=0.000176) USER MOD Single : A 5 GLN : amide:sc= -0.0233 K(o=-0.023,f=-0.93) USER MOD Single : A 8 THR OG1 : rot -23:sc= 0.472 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.417 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.426 K(o=0.43,f=-5.1!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 19 TYR OH : rot 30:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.425 K(o=-0.42,f=-1.8) USER MOD Single : B 4 GLN : amide:sc= -0.0604 K(o=-0.06,f=-2.6!) USER MOD Single : B 5 HIS : no HE2:sc= -1.13 X(o=-1.1,f=-0.82) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot -47:sc= 0.308 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.498 -1.564 -0.230 1.00 25.00 N ATOM 2 CA GLY A 1 3.019 -1.940 -1.570 1.00 25.00 C ATOM 3 C GLY A 1 2.299 -1.483 -2.791 1.00 25.00 C ATOM 4 O GLY A 1 1.439 -0.678 -2.734 1.00 25.00 O ATOM 0 H1 GLY A 1 3.160 -1.889 0.503 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.399 -0.530 -0.174 1.00 25.00 H new ATOM 0 H3 GLY A 1 1.570 -2.009 -0.081 1.00 25.00 H new ATOM 0 HA2 GLY A 1 4.043 -1.572 -1.638 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.068 -3.028 -1.608 1.00 25.00 H new ATOM 9 N ILE A 2 2.636 -2.019 -3.965 1.00 25.00 N ATOM 10 CA ILE A 2 2.078 -1.572 -5.247 1.00 25.00 C ATOM 11 C ILE A 2 0.566 -1.639 -5.304 1.00 25.00 C ATOM 12 O ILE A 2 -0.102 -0.729 -5.694 1.00 25.00 O ATOM 13 CB ILE A 2 2.672 -2.378 -6.426 1.00 25.00 C ATOM 14 CG1 ILE A 2 4.217 -2.317 -6.403 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.156 -1.784 -7.797 1.00 25.00 C ATOM 16 CD1 ILE A 2 4.912 -3.668 -6.030 1.00 25.00 C ATOM 0 H ILE A 2 3.308 -2.781 -4.056 1.00 25.00 H new ATOM 0 HA ILE A 2 2.360 -0.523 -5.336 1.00 25.00 H new ATOM 0 HB ILE A 2 2.352 -3.415 -6.326 1.00 25.00 H new ATOM 0 HG12 ILE A 2 4.570 -1.999 -7.384 1.00 25.00 H new ATOM 0 HG13 ILE A 2 4.528 -1.554 -5.690 1.00 25.00 H new ATOM 0 HG21 ILE A 2 2.578 -2.356 -8.623 1.00 25.00 H new ATOM 0 HG22 ILE A 2 1.068 -1.843 -7.833 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.465 -0.742 -7.882 1.00 25.00 H new ATOM 0 HD11 ILE A 2 5.994 -3.535 -6.038 1.00 25.00 H new ATOM 0 HD12 ILE A 2 4.592 -3.980 -5.036 1.00 25.00 H new ATOM 0 HD13 ILE A 2 4.635 -4.432 -6.756 1.00 25.00 H new ATOM 28 N VAL A 3 -0.012 -2.747 -4.887 1.00 25.00 N ATOM 29 CA VAL A 3 -1.471 -2.876 -4.930 1.00 25.00 C ATOM 30 C VAL A 3 -2.101 -1.908 -3.906 1.00 25.00 C ATOM 31 O VAL A 3 -3.124 -1.346 -4.189 1.00 25.00 O ATOM 32 CB VAL A 3 -1.858 -4.390 -4.739 1.00 25.00 C ATOM 33 CG1 VAL A 3 -1.663 -4.861 -3.288 1.00 25.00 C ATOM 34 CG2 VAL A 3 -3.297 -4.613 -5.207 1.00 25.00 C ATOM 0 H VAL A 3 0.484 -3.559 -4.521 1.00 25.00 H new ATOM 0 HA VAL A 3 -1.877 -2.583 -5.898 1.00 25.00 H new ATOM 0 HB VAL A 3 -1.186 -4.993 -5.350 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -1.943 -5.911 -3.206 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -0.618 -4.741 -3.004 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -2.290 -4.265 -2.625 1.00 25.00 H new ATOM 0 HG21 VAL A 3 -3.564 -5.661 -5.075 1.00 25.00 H new ATOM 0 HG22 VAL A 3 -3.971 -3.990 -4.620 1.00 25.00 H new ATOM 0 HG23 VAL A 3 -3.382 -4.347 -6.261 1.00 25.00 H new ATOM 44 N GLU A 4 -1.473 -1.675 -2.753 1.00 25.00 N ATOM 45 CA GLU A 4 -2.093 -0.780 -1.770 1.00 25.00 C ATOM 46 C GLU A 4 -2.021 0.633 -2.335 1.00 25.00 C ATOM 47 O GLU A 4 -3.007 1.351 -2.265 1.00 25.00 O ATOM 48 CB GLU A 4 -1.374 -0.873 -0.397 1.00 25.00 C ATOM 49 CG GLU A 4 -1.661 -2.189 0.355 1.00 25.00 C ATOM 50 CD GLU A 4 -0.886 -2.278 1.628 1.00 25.00 C ATOM 51 OE1 GLU A 4 0.140 -1.733 1.804 1.00 25.00 O ATOM 52 OE2 GLU A 4 -1.413 -3.095 2.497 1.00 25.00 O ATOM 0 H GLU A 4 -0.574 -2.073 -2.482 1.00 25.00 H new ATOM 0 HA GLU A 4 -3.130 -1.066 -1.596 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.299 -0.778 -0.551 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -1.683 -0.033 0.225 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -2.727 -2.259 0.572 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -1.410 -3.036 -0.284 1.00 25.00 H new ATOM 60 N GLN A 5 -0.892 1.020 -2.868 1.00 25.00 N ATOM 61 CA GLN A 5 -0.694 2.402 -3.342 1.00 25.00 C ATOM 62 C GLN A 5 -1.544 2.685 -4.615 1.00 25.00 C ATOM 63 O GLN A 5 -1.982 3.835 -4.778 1.00 25.00 O ATOM 64 CB GLN A 5 0.775 2.607 -3.641 1.00 25.00 C ATOM 65 CG GLN A 5 1.169 4.023 -3.903 1.00 25.00 C ATOM 66 CD GLN A 5 2.680 4.245 -3.658 1.00 25.00 C ATOM 67 OE1 GLN A 5 3.442 3.299 -3.584 1.00 25.00 O ATOM 68 NE2 GLN A 5 3.116 5.453 -3.547 1.00 25.00 N ATOM 0 H GLN A 5 -0.083 0.411 -2.993 1.00 25.00 H new ATOM 0 HA GLN A 5 -1.019 3.095 -2.566 1.00 25.00 H new ATOM 0 HB2 GLN A 5 1.358 2.232 -2.800 1.00 25.00 H new ATOM 0 HB3 GLN A 5 1.042 2.004 -4.509 1.00 25.00 H new ATOM 0 HG2 GLN A 5 0.924 4.286 -4.932 1.00 25.00 H new ATOM 0 HG3 GLN A 5 0.593 4.687 -3.259 1.00 25.00 H new ATOM 0 HE21 GLN A 5 2.467 6.237 -3.611 1.00 25.00 H new ATOM 0 HE22 GLN A 5 4.110 5.625 -3.395 1.00 25.00 H new ATOM 77 N CYS A 6 -1.706 1.708 -5.529 1.00 25.00 N ATOM 78 CA CYS A 6 -2.348 2.019 -6.801 1.00 25.00 C ATOM 79 C CYS A 6 -3.710 1.343 -7.114 1.00 25.00 C ATOM 80 O CYS A 6 -4.403 1.769 -8.050 1.00 25.00 O ATOM 81 CB CYS A 6 -1.391 1.656 -7.951 1.00 25.00 C ATOM 82 SG CYS A 6 -1.097 3.018 -9.076 1.00 25.00 S ATOM 0 H CYS A 6 -1.412 0.739 -5.411 1.00 25.00 H new ATOM 0 HA CYS A 6 -2.570 3.082 -6.709 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -0.440 1.325 -7.534 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -1.804 0.815 -8.508 1.00 25.00 H new ATOM 87 N CYS A 7 -4.118 0.333 -6.369 1.00 25.00 N ATOM 88 CA CYS A 7 -5.393 -0.346 -6.684 1.00 25.00 C ATOM 89 C CYS A 7 -6.586 0.496 -6.259 1.00 25.00 C ATOM 90 O CYS A 7 -7.693 0.290 -6.724 1.00 25.00 O ATOM 91 CB CYS A 7 -5.465 -1.733 -6.027 1.00 25.00 C ATOM 92 SG CYS A 7 -6.779 -2.803 -6.669 1.00 25.00 S ATOM 0 H CYS A 7 -3.615 -0.038 -5.563 1.00 25.00 H new ATOM 0 HA CYS A 7 -5.430 -0.476 -7.766 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -4.507 -2.235 -6.162 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.610 -1.606 -4.954 1.00 25.00 H new ATOM 97 N THR A 8 -6.349 1.469 -5.381 1.00 25.00 N ATOM 98 CA THR A 8 -7.378 2.344 -4.772 1.00 25.00 C ATOM 99 C THR A 8 -7.919 3.375 -5.743 1.00 25.00 C ATOM 100 O THR A 8 -8.879 4.087 -5.427 1.00 25.00 O ATOM 101 CB THR A 8 -6.767 3.107 -3.519 1.00 25.00 C ATOM 102 OG1 THR A 8 -7.786 3.849 -2.863 1.00 25.00 O ATOM 103 CG2 THR A 8 -5.676 4.123 -3.964 1.00 25.00 C ATOM 0 H THR A 8 -5.407 1.686 -5.056 1.00 25.00 H new ATOM 0 HA THR A 8 -8.201 1.695 -4.472 1.00 25.00 H new ATOM 0 HB THR A 8 -6.335 2.356 -2.857 1.00 25.00 H new ATOM 0 HG1 THR A 8 -8.511 4.038 -3.495 1.00 25.00 H new ATOM 0 HG21 THR A 8 -5.274 4.632 -3.088 1.00 25.00 H new ATOM 0 HG22 THR A 8 -4.873 3.593 -4.477 1.00 25.00 H new ATOM 0 HG23 THR A 8 -6.116 4.857 -4.640 1.00 25.00 H new ATOM 111 N SER A 9 -7.314 3.408 -6.935 1.00 25.00 N ATOM 112 CA SER A 9 -7.673 4.310 -8.034 1.00 25.00 C ATOM 113 C SER A 9 -7.374 3.650 -9.390 1.00 25.00 C ATOM 114 O SER A 9 -6.943 2.498 -9.458 1.00 25.00 O ATOM 115 CB SER A 9 -6.908 5.618 -7.859 1.00 25.00 C ATOM 116 OG SER A 9 -5.477 5.431 -7.678 1.00 25.00 O ATOM 0 H SER A 9 -6.538 2.789 -7.168 1.00 25.00 H new ATOM 0 HA SER A 9 -8.742 4.522 -8.014 1.00 25.00 H new ATOM 0 HB2 SER A 9 -7.077 6.249 -8.732 1.00 25.00 H new ATOM 0 HB3 SER A 9 -7.309 6.152 -6.998 1.00 25.00 H new ATOM 0 HG SER A 9 -5.044 6.304 -7.573 1.00 25.00 H new ATOM 122 N ILE A 10 -7.651 4.357 -10.456 1.00 25.00 N ATOM 123 CA ILE A 10 -7.311 3.878 -11.781 1.00 25.00 C ATOM 124 C ILE A 10 -5.805 4.090 -12.003 1.00 25.00 C ATOM 125 O ILE A 10 -5.351 5.221 -12.294 1.00 25.00 O ATOM 126 CB ILE A 10 -8.048 4.578 -12.972 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.588 4.592 -12.753 1.00 25.00 C ATOM 128 CG2 ILE A 10 -7.655 3.899 -14.331 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.252 3.169 -12.673 1.00 25.00 C ATOM 0 H ILE A 10 -8.111 5.267 -10.437 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.624 2.834 -11.791 1.00 25.00 H new ATOM 0 HB ILE A 10 -7.727 5.619 -13.014 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -9.806 5.132 -11.832 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.052 5.150 -13.566 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -8.175 4.396 -15.150 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -6.579 3.982 -14.481 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -7.938 2.847 -14.307 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.326 3.277 -12.519 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.071 2.630 -13.603 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -9.820 2.612 -11.841 1.00 25.00 H new ATOM 141 N CYS A 11 -5.045 3.026 -11.833 1.00 25.00 N ATOM 142 CA CYS A 11 -3.608 3.078 -11.983 1.00 25.00 C ATOM 143 C CYS A 11 -3.216 3.130 -13.440 1.00 25.00 C ATOM 144 O CYS A 11 -3.534 2.223 -14.227 1.00 25.00 O ATOM 145 CB CYS A 11 -2.907 1.907 -11.252 1.00 25.00 C ATOM 146 SG CYS A 11 -1.121 2.173 -10.898 1.00 25.00 S ATOM 0 H CYS A 11 -5.407 2.104 -11.588 1.00 25.00 H new ATOM 0 HA CYS A 11 -3.266 3.999 -11.510 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.425 1.723 -10.311 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.012 1.006 -11.856 1.00 25.00 H new ATOM 151 N SER A 12 -2.643 4.237 -13.839 1.00 25.00 N ATOM 152 CA SER A 12 -2.421 4.486 -15.268 1.00 25.00 C ATOM 153 C SER A 12 -1.196 3.700 -15.692 1.00 25.00 C ATOM 154 O SER A 12 -0.265 3.467 -14.898 1.00 25.00 O ATOM 155 CB SER A 12 -2.279 5.958 -15.535 1.00 25.00 C ATOM 156 OG SER A 12 -1.052 6.492 -15.007 1.00 25.00 O ATOM 0 H SER A 12 -2.321 4.979 -13.217 1.00 25.00 H new ATOM 0 HA SER A 12 -3.277 4.154 -15.856 1.00 25.00 H new ATOM 0 HB2 SER A 12 -2.317 6.136 -16.610 1.00 25.00 H new ATOM 0 HB3 SER A 12 -3.123 6.488 -15.094 1.00 25.00 H new ATOM 0 HG SER A 12 -1.001 7.450 -15.205 1.00 25.00 H new ATOM 162 N LEU A 13 -1.090 3.416 -16.993 1.00 25.00 N ATOM 163 CA LEU A 13 0.169 2.824 -17.513 1.00 25.00 C ATOM 164 C LEU A 13 1.306 3.708 -17.174 1.00 25.00 C ATOM 165 O LEU A 13 2.471 3.226 -16.854 1.00 25.00 O ATOM 166 CB LEU A 13 0.201 2.444 -19.029 1.00 25.00 C ATOM 167 CG LEU A 13 0.252 3.606 -20.117 1.00 25.00 C ATOM 168 CD1 LEU A 13 -0.779 4.738 -19.868 1.00 25.00 C ATOM 169 CD2 LEU A 13 1.638 4.171 -20.454 1.00 25.00 C ATOM 0 H LEU A 13 -1.820 3.573 -17.688 1.00 25.00 H new ATOM 0 HA LEU A 13 0.244 1.859 -17.012 1.00 25.00 H new ATOM 0 HB2 LEU A 13 1.069 1.805 -19.189 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -0.682 1.839 -19.235 1.00 25.00 H new ATOM 0 HG LEU A 13 -0.047 3.073 -21.020 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -0.686 5.493 -20.648 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -1.787 4.322 -19.884 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -0.590 5.195 -18.896 1.00 25.00 H new ATOM 0 HD21 LEU A 13 1.539 4.954 -21.206 1.00 25.00 H new ATOM 0 HD22 LEU A 13 2.090 4.588 -19.554 1.00 25.00 H new ATOM 0 HD23 LEU A 13 2.272 3.373 -20.842 1.00 25.00 H new ATOM 181 N TYR A 14 1.139 5.028 -17.201 1.00 25.00 N ATOM 182 CA TYR A 14 2.198 5.991 -16.926 1.00 25.00 C ATOM 183 C TYR A 14 2.693 5.912 -15.501 1.00 25.00 C ATOM 184 O TYR A 14 3.870 5.995 -15.212 1.00 25.00 O ATOM 185 CB TYR A 14 1.675 7.353 -17.269 1.00 25.00 C ATOM 186 CG TYR A 14 2.795 8.354 -17.505 1.00 25.00 C ATOM 187 CD1 TYR A 14 3.477 8.365 -18.681 1.00 25.00 C ATOM 188 CD2 TYR A 14 3.110 9.234 -16.523 1.00 25.00 C ATOM 189 CE1 TYR A 14 4.540 9.385 -18.987 1.00 25.00 C ATOM 190 CE2 TYR A 14 4.078 10.160 -16.629 1.00 25.00 C ATOM 191 CZ TYR A 14 4.823 10.262 -17.749 1.00 25.00 C ATOM 192 OH TYR A 14 5.826 11.175 -17.811 1.00 25.00 O ATOM 0 H TYR A 14 0.244 5.466 -17.420 1.00 25.00 H new ATOM 0 HA TYR A 14 3.070 5.763 -17.539 1.00 25.00 H new ATOM 0 HB2 TYR A 14 1.054 7.288 -18.162 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.036 7.709 -16.461 1.00 25.00 H new ATOM 0 HD1 TYR A 14 3.247 7.614 -19.423 1.00 25.00 H new ATOM 0 HD2 TYR A 14 2.550 9.188 -15.601 1.00 25.00 H new ATOM 0 HE1 TYR A 14 5.036 9.489 -19.941 1.00 25.00 H new ATOM 0 HE2 TYR A 14 4.262 10.833 -15.805 1.00 25.00 H new ATOM 0 HH TYR A 14 5.886 11.654 -16.958 1.00 25.00 H new ATOM 202 N GLN A 15 1.748 5.675 -14.610 1.00 25.00 N ATOM 203 CA GLN A 15 2.031 5.510 -13.187 1.00 25.00 C ATOM 204 C GLN A 15 2.709 4.182 -12.957 1.00 25.00 C ATOM 205 O GLN A 15 3.658 4.077 -12.231 1.00 25.00 O ATOM 206 CB GLN A 15 0.732 5.568 -12.345 1.00 25.00 C ATOM 207 CG GLN A 15 0.223 6.992 -12.186 1.00 25.00 C ATOM 208 CD GLN A 15 -1.247 7.020 -11.809 1.00 25.00 C ATOM 209 OE1 GLN A 15 -1.879 5.978 -11.647 1.00 25.00 O ATOM 210 NE2 GLN A 15 -1.833 8.220 -11.758 1.00 25.00 N ATOM 0 H GLN A 15 0.760 5.590 -14.848 1.00 25.00 H new ATOM 0 HA GLN A 15 2.683 6.326 -12.876 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -0.037 4.959 -12.821 1.00 25.00 H new ATOM 0 HB3 GLN A 15 0.917 5.137 -11.361 1.00 25.00 H new ATOM 0 HG2 GLN A 15 0.806 7.504 -11.420 1.00 25.00 H new ATOM 0 HG3 GLN A 15 0.371 7.538 -13.118 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -1.278 9.065 -11.897 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -2.835 8.291 -11.580 1.00 25.00 H new ATOM 219 N LEU A 16 2.209 3.121 -13.608 1.00 25.00 N ATOM 220 CA LEU A 16 2.813 1.785 -13.468 1.00 25.00 C ATOM 221 C LEU A 16 4.230 1.753 -13.943 1.00 25.00 C ATOM 222 O LEU A 16 5.036 1.120 -13.354 1.00 25.00 O ATOM 223 CB LEU A 16 1.974 0.749 -14.261 1.00 25.00 C ATOM 224 CG LEU A 16 0.704 0.280 -13.529 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.037 -0.674 -14.473 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.990 -0.470 -12.235 1.00 25.00 C ATOM 0 H LEU A 16 1.400 3.159 -14.228 1.00 25.00 H new ATOM 0 HA LEU A 16 2.816 1.535 -12.407 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.689 1.184 -15.219 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.597 -0.119 -14.478 1.00 25.00 H new ATOM 0 HG LEU A 16 0.125 1.165 -13.265 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -0.947 -1.030 -13.990 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.296 -0.148 -15.392 1.00 25.00 H new ATOM 0 HD13 LEU A 16 0.605 -1.523 -14.710 1.00 25.00 H new ATOM 0 HD21 LEU A 16 0.050 -0.770 -11.773 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.587 -1.356 -12.452 1.00 25.00 H new ATOM 0 HD23 LEU A 16 1.539 0.179 -11.552 1.00 25.00 H new ATOM 238 N GLU A 17 4.568 2.574 -14.903 1.00 25.00 N ATOM 239 CA GLU A 17 5.955 2.681 -15.333 1.00 25.00 C ATOM 240 C GLU A 17 6.905 3.176 -14.212 1.00 25.00 C ATOM 241 O GLU A 17 8.039 2.834 -14.206 1.00 25.00 O ATOM 242 CB GLU A 17 6.057 3.613 -16.557 1.00 25.00 C ATOM 243 CG GLU A 17 5.618 3.028 -17.991 1.00 25.00 C ATOM 244 CD GLU A 17 5.566 4.107 -19.014 1.00 25.00 C ATOM 245 OE1 GLU A 17 4.893 5.102 -18.905 1.00 25.00 O ATOM 246 OE2 GLU A 17 6.423 3.955 -19.957 1.00 25.00 O ATOM 0 H GLU A 17 3.915 3.177 -15.404 1.00 25.00 H new ATOM 0 HA GLU A 17 6.279 1.675 -15.599 1.00 25.00 H new ATOM 0 HB2 GLU A 17 5.450 4.496 -16.356 1.00 25.00 H new ATOM 0 HB3 GLU A 17 7.091 3.949 -16.636 1.00 25.00 H new ATOM 0 HG2 GLU A 17 6.323 2.258 -18.305 1.00 25.00 H new ATOM 0 HG3 GLU A 17 4.641 2.552 -17.910 1.00 25.00 H new ATOM 254 N ASN A 18 6.427 3.879 -13.168 1.00 25.00 N ATOM 255 CA ASN A 18 7.325 4.313 -12.078 1.00 25.00 C ATOM 256 C ASN A 18 7.662 3.188 -11.060 1.00 25.00 C ATOM 257 O ASN A 18 8.489 3.342 -10.178 1.00 25.00 O ATOM 258 CB ASN A 18 6.681 5.496 -11.341 1.00 25.00 C ATOM 259 CG ASN A 18 6.334 6.626 -12.267 1.00 25.00 C ATOM 260 OD1 ASN A 18 7.010 6.907 -13.237 1.00 25.00 O ATOM 261 ND2 ASN A 18 5.258 7.327 -11.959 1.00 25.00 N ATOM 0 H ASN A 18 5.451 4.153 -13.055 1.00 25.00 H new ATOM 0 HA ASN A 18 8.269 4.601 -12.541 1.00 25.00 H new ATOM 0 HB2 ASN A 18 5.779 5.156 -10.833 1.00 25.00 H new ATOM 0 HB3 ASN A 18 7.364 5.857 -10.572 1.00 25.00 H new ATOM 0 HD21 ASN A 18 4.982 8.119 -12.539 1.00 25.00 H new ATOM 0 HD22 ASN A 18 4.703 7.076 -11.141 1.00 25.00 H new ATOM 268 N TYR A 19 7.058 2.049 -11.265 1.00 25.00 N ATOM 269 CA TYR A 19 7.332 0.861 -10.455 1.00 25.00 C ATOM 270 C TYR A 19 8.241 -0.094 -11.236 1.00 25.00 C ATOM 271 O TYR A 19 8.748 -1.080 -10.730 1.00 25.00 O ATOM 272 CB TYR A 19 6.044 0.175 -10.123 1.00 25.00 C ATOM 273 CG TYR A 19 5.121 0.982 -9.247 1.00 25.00 C ATOM 274 CD1 TYR A 19 4.196 1.889 -9.820 1.00 25.00 C ATOM 275 CD2 TYR A 19 5.152 0.880 -7.849 1.00 25.00 C ATOM 276 CE1 TYR A 19 3.321 2.643 -9.001 1.00 25.00 C ATOM 277 CE2 TYR A 19 4.247 1.616 -7.055 1.00 25.00 C ATOM 278 CZ TYR A 19 3.349 2.466 -7.637 1.00 25.00 C ATOM 279 OH TYR A 19 2.457 3.139 -6.882 1.00 25.00 O ATOM 0 H TYR A 19 6.360 1.904 -11.994 1.00 25.00 H new ATOM 0 HA TYR A 19 7.831 1.157 -9.532 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.526 -0.068 -11.050 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.266 -0.769 -9.625 1.00 25.00 H new ATOM 0 HD1 TYR A 19 4.158 2.007 -10.893 1.00 25.00 H new ATOM 0 HD2 TYR A 19 5.875 0.232 -7.376 1.00 25.00 H new ATOM 0 HE1 TYR A 19 2.637 3.352 -9.444 1.00 25.00 H new ATOM 0 HE2 TYR A 19 4.264 1.507 -5.981 1.00 25.00 H new ATOM 0 HH TYR A 19 1.637 3.287 -7.398 1.00 25.00 H new ATOM 289 N CYS A 20 8.424 0.232 -12.533 1.00 25.00 N ATOM 290 CA CYS A 20 9.290 -0.571 -13.428 1.00 25.00 C ATOM 291 C CYS A 20 10.761 -0.139 -13.254 1.00 25.00 C ATOM 292 O CYS A 20 11.049 1.048 -12.994 1.00 25.00 O ATOM 293 CB CYS A 20 8.896 -0.395 -14.911 1.00 25.00 C ATOM 294 SG CYS A 20 9.913 -1.390 -16.066 1.00 25.00 S ATOM 0 H CYS A 20 7.989 1.038 -12.982 1.00 25.00 H new ATOM 0 HA CYS A 20 9.163 -1.619 -13.155 1.00 25.00 H new ATOM 0 HB2 CYS A 20 7.848 -0.669 -15.035 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.983 0.658 -15.179 1.00 25.00 H new ATOM 299 N ASN A 21 11.708 -1.081 -13.391 1.00 25.00 N ATOM 300 CA ASN A 21 13.136 -0.773 -13.220 1.00 25.00 C ATOM 301 C ASN A 21 13.705 -0.163 -14.493 1.00 25.00 C ATOM 302 O ASN A 21 14.177 -0.783 -15.417 1.00 25.00 O ATOM 303 CB ASN A 21 13.944 -2.027 -12.810 1.00 25.00 C ATOM 304 CG ASN A 21 15.377 -1.695 -12.474 1.00 25.00 C ATOM 305 OD1 ASN A 21 15.663 -0.918 -11.590 1.00 25.00 O ATOM 306 ND2 ASN A 21 16.330 -2.291 -13.176 1.00 25.00 N ATOM 307 OXT ASN A 21 13.606 1.127 -14.521 1.00 25.00 O ATOM 0 H ASN A 21 11.512 -2.056 -13.618 1.00 25.00 H new ATOM 0 HA ASN A 21 13.224 -0.046 -12.413 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.470 -2.497 -11.949 1.00 25.00 H new ATOM 0 HB3 ASN A 21 13.922 -2.754 -13.622 1.00 25.00 H new ATOM 0 HD21 ASN A 21 17.310 -2.096 -12.973 1.00 25.00 H new ATOM 0 HD22 ASN A 21 16.083 -2.944 -13.919 1.00 25.00 H new ATOM 316 N PHE B 1 -4.889 1.155 -22.400 1.00 25.00 N ATOM 317 CA PHE B 1 -4.629 0.306 -21.174 1.00 25.00 C ATOM 318 C PHE B 1 -5.905 -0.080 -20.373 1.00 25.00 C ATOM 319 O PHE B 1 -7.047 0.246 -20.721 1.00 25.00 O ATOM 320 CB PHE B 1 -3.636 1.091 -20.257 1.00 25.00 C ATOM 321 CG PHE B 1 -2.832 0.244 -19.323 1.00 25.00 C ATOM 322 CD1 PHE B 1 -1.863 -0.589 -19.793 1.00 25.00 C ATOM 323 CD2 PHE B 1 -3.025 0.311 -17.940 1.00 25.00 C ATOM 324 CE1 PHE B 1 -1.049 -1.377 -18.957 1.00 25.00 C ATOM 325 CE2 PHE B 1 -2.249 -0.449 -17.075 1.00 25.00 C ATOM 326 CZ PHE B 1 -1.236 -1.304 -17.582 1.00 25.00 C ATOM 0 H1 PHE B 1 -3.987 1.366 -22.874 1.00 25.00 H new ATOM 0 H2 PHE B 1 -5.511 0.639 -23.054 1.00 25.00 H new ATOM 0 H3 PHE B 1 -5.347 2.044 -22.116 1.00 25.00 H new ATOM 0 HA PHE B 1 -4.213 -0.643 -21.514 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -2.952 1.658 -20.889 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -4.202 1.815 -19.671 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -1.711 -0.648 -20.861 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -3.788 0.962 -17.539 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -0.294 -2.026 -19.376 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -2.417 -0.389 -16.010 1.00 25.00 H new ATOM 0 HZ PHE B 1 -0.622 -1.887 -16.912 1.00 25.00 H new ATOM 337 N VAL B 2 -5.733 -0.789 -19.265 1.00 25.00 N ATOM 338 CA VAL B 2 -6.824 -1.273 -18.451 1.00 25.00 C ATOM 339 C VAL B 2 -7.421 -0.172 -17.550 1.00 25.00 C ATOM 340 O VAL B 2 -7.115 -0.024 -16.369 1.00 25.00 O ATOM 341 CB VAL B 2 -6.346 -2.403 -17.589 1.00 25.00 C ATOM 342 CG1 VAL B 2 -7.613 -3.116 -16.885 1.00 25.00 C ATOM 343 CG2 VAL B 2 -5.674 -3.488 -18.458 1.00 25.00 C ATOM 0 H VAL B 2 -4.813 -1.045 -18.906 1.00 25.00 H new ATOM 0 HA VAL B 2 -7.607 -1.609 -19.130 1.00 25.00 H new ATOM 0 HB VAL B 2 -5.649 -1.996 -16.857 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -7.266 -3.938 -16.258 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -8.144 -2.389 -16.270 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -8.285 -3.503 -17.651 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -5.331 -4.303 -17.821 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -6.393 -3.871 -19.182 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -4.823 -3.057 -18.985 1.00 25.00 H new ATOM 353 N ASN B 3 -8.394 0.538 -18.110 1.00 25.00 N ATOM 354 CA ASN B 3 -9.178 1.571 -17.365 1.00 25.00 C ATOM 355 C ASN B 3 -10.236 0.970 -16.435 1.00 25.00 C ATOM 356 O ASN B 3 -11.086 1.663 -15.973 1.00 25.00 O ATOM 357 CB ASN B 3 -9.816 2.458 -18.414 1.00 25.00 C ATOM 358 CG ASN B 3 -10.288 3.733 -17.856 1.00 25.00 C ATOM 359 OD1 ASN B 3 -9.548 4.419 -17.136 1.00 25.00 O ATOM 360 ND2 ASN B 3 -11.484 4.094 -18.137 1.00 25.00 N ATOM 0 H ASN B 3 -8.676 0.431 -19.084 1.00 25.00 H new ATOM 0 HA ASN B 3 -8.515 2.132 -16.707 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -9.094 2.656 -19.206 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -10.654 1.932 -18.870 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -11.853 4.969 -17.765 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -12.067 3.506 -18.733 1.00 25.00 H new ATOM 367 N GLN B 4 -10.087 -0.322 -16.103 1.00 25.00 N ATOM 368 CA GLN B 4 -10.970 -0.990 -15.226 1.00 25.00 C ATOM 369 C GLN B 4 -10.290 -1.345 -13.921 1.00 25.00 C ATOM 370 O GLN B 4 -10.934 -1.867 -13.024 1.00 25.00 O ATOM 371 CB GLN B 4 -11.468 -2.286 -15.901 1.00 25.00 C ATOM 372 CG GLN B 4 -12.825 -2.825 -15.328 1.00 25.00 C ATOM 373 CD GLN B 4 -12.624 -4.033 -14.393 1.00 25.00 C ATOM 374 OE1 GLN B 4 -11.959 -4.977 -14.754 1.00 25.00 O ATOM 375 NE2 GLN B 4 -13.269 -4.000 -13.248 1.00 25.00 N ATOM 0 H GLN B 4 -9.332 -0.910 -16.457 1.00 25.00 H new ATOM 0 HA GLN B 4 -11.804 -0.323 -15.008 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -11.583 -2.105 -16.970 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -10.706 -3.058 -15.789 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -13.330 -2.027 -14.784 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -13.478 -3.111 -16.153 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -13.815 -3.177 -12.994 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -13.223 -4.797 -12.614 1.00 25.00 H new ATOM 384 N HIS B 5 -8.983 -1.084 -13.826 1.00 25.00 N ATOM 385 CA HIS B 5 -8.171 -1.260 -12.595 1.00 25.00 C ATOM 386 C HIS B 5 -8.362 -2.510 -11.656 1.00 25.00 C ATOM 387 O HIS B 5 -7.889 -2.528 -10.512 1.00 25.00 O ATOM 388 CB HIS B 5 -8.211 0.053 -11.799 1.00 25.00 C ATOM 389 CG HIS B 5 -9.288 0.128 -10.749 1.00 25.00 C ATOM 390 ND1 HIS B 5 -9.040 0.502 -9.433 1.00 25.00 N ATOM 391 CD2 HIS B 5 -10.627 -0.101 -10.785 1.00 25.00 C ATOM 392 CE1 HIS B 5 -10.179 0.425 -8.751 1.00 25.00 C ATOM 393 NE2 HIS B 5 -11.131 0.070 -9.547 1.00 25.00 N ATOM 0 H HIS B 5 -8.438 -0.736 -14.615 1.00 25.00 H new ATOM 0 HA HIS B 5 -7.191 -1.514 -12.998 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -7.244 0.198 -11.317 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -8.347 0.879 -12.497 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -8.137 0.787 -9.055 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -11.194 -0.375 -11.662 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -10.290 0.628 -7.696 1.00 25.00 H new ATOM 402 N LEU B 6 -8.998 -3.557 -12.141 1.00 25.00 N ATOM 403 CA LEU B 6 -9.089 -4.772 -11.346 1.00 25.00 C ATOM 404 C LEU B 6 -7.686 -5.296 -10.943 1.00 25.00 C ATOM 405 O LEU B 6 -6.662 -5.148 -11.660 1.00 25.00 O ATOM 406 CB LEU B 6 -9.906 -5.875 -12.076 1.00 25.00 C ATOM 407 CG LEU B 6 -9.227 -6.733 -13.144 1.00 25.00 C ATOM 408 CD1 LEU B 6 -10.214 -7.800 -13.658 1.00 25.00 C ATOM 409 CD2 LEU B 6 -8.677 -5.926 -14.276 1.00 25.00 C ATOM 0 H LEU B 6 -9.449 -3.597 -13.055 1.00 25.00 H new ATOM 0 HA LEU B 6 -9.623 -4.515 -10.431 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -10.296 -6.550 -11.314 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -10.764 -5.391 -12.543 1.00 25.00 H new ATOM 0 HG LEU B 6 -8.372 -7.221 -12.676 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -9.727 -8.410 -14.419 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -10.527 -8.435 -12.829 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -11.087 -7.310 -14.089 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -8.208 -6.590 -15.002 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -9.486 -5.376 -14.757 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -7.936 -5.223 -13.895 1.00 25.00 H new ATOM 421 N CYS B 7 -7.670 -5.900 -9.754 1.00 25.00 N ATOM 422 CA CYS B 7 -6.468 -6.367 -9.122 1.00 25.00 C ATOM 423 C CYS B 7 -6.471 -7.897 -8.841 1.00 25.00 C ATOM 424 O CYS B 7 -6.477 -8.697 -9.782 1.00 25.00 O ATOM 425 CB CYS B 7 -6.255 -5.521 -7.854 1.00 25.00 C ATOM 426 SG CYS B 7 -6.020 -3.759 -8.247 1.00 25.00 S ATOM 0 H CYS B 7 -8.513 -6.074 -9.207 1.00 25.00 H new ATOM 0 HA CYS B 7 -5.625 -6.236 -9.801 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -7.114 -5.634 -7.193 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -5.385 -5.892 -7.312 1.00 25.00 H new ATOM 444 N SER B 9 -4.354 -10.236 -8.854 1.00 25.00 N ATOM 445 CA SER B 9 -3.127 -10.488 -9.614 1.00 25.00 C ATOM 446 C SER B 9 -3.068 -9.680 -10.931 1.00 25.00 C ATOM 447 O SER B 9 -2.022 -9.615 -11.568 1.00 25.00 O ATOM 448 CB SER B 9 -2.993 -11.985 -9.890 1.00 25.00 C ATOM 449 OG SER B 9 -1.617 -12.328 -9.943 1.00 25.00 O ATOM 0 HA SER B 9 -2.286 -10.151 -9.007 1.00 25.00 H new ATOM 0 HB2 SER B 9 -3.493 -12.557 -9.109 1.00 25.00 H new ATOM 0 HB3 SER B 9 -3.480 -12.238 -10.832 1.00 25.00 H new ATOM 0 HG SER B 9 -1.526 -13.288 -10.118 1.00 25.00 H new ATOM 455 N HIS B 10 -4.190 -9.098 -11.356 1.00 25.00 N ATOM 456 CA HIS B 10 -4.274 -8.397 -12.641 1.00 25.00 C ATOM 457 C HIS B 10 -3.488 -7.094 -12.741 1.00 25.00 C ATOM 458 O HIS B 10 -2.878 -6.839 -13.796 1.00 25.00 O ATOM 459 CB HIS B 10 -5.694 -8.063 -12.997 1.00 25.00 C ATOM 460 CG HIS B 10 -6.398 -9.162 -13.754 1.00 25.00 C ATOM 461 ND1 HIS B 10 -6.259 -9.368 -15.132 1.00 25.00 N ATOM 462 CD2 HIS B 10 -7.233 -10.163 -13.334 1.00 25.00 C ATOM 463 CE1 HIS B 10 -6.986 -10.422 -15.468 1.00 25.00 C ATOM 464 NE2 HIS B 10 -7.554 -10.914 -14.400 1.00 25.00 N ATOM 0 H HIS B 10 -5.061 -9.098 -10.825 1.00 25.00 H new ATOM 0 HA HIS B 10 -3.827 -9.115 -13.329 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -6.249 -7.849 -12.083 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -5.706 -7.154 -13.598 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -7.574 -10.321 -12.322 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -7.093 -10.814 -16.469 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -8.150 -11.742 -14.379 1.00 25.00 H new ATOM 473 N LEU B 11 -3.407 -6.329 -11.658 1.00 25.00 N ATOM 474 CA LEU B 11 -2.567 -5.131 -11.628 1.00 25.00 C ATOM 475 C LEU B 11 -1.072 -5.494 -11.765 1.00 25.00 C ATOM 476 O LEU B 11 -0.343 -4.811 -12.445 1.00 25.00 O ATOM 477 CB LEU B 11 -2.799 -4.390 -10.328 1.00 25.00 C ATOM 478 CG LEU B 11 -2.235 -2.953 -10.294 1.00 25.00 C ATOM 479 CD1 LEU B 11 -3.283 -2.009 -9.671 1.00 25.00 C ATOM 480 CD2 LEU B 11 -0.967 -2.915 -9.429 1.00 25.00 C ATOM 0 H LEU B 11 -3.910 -6.514 -10.790 1.00 25.00 H new ATOM 0 HA LEU B 11 -2.838 -4.496 -12.471 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -3.871 -4.349 -10.135 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -2.350 -4.961 -9.515 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.999 -2.637 -11.310 1.00 25.00 H new ATOM 0 HD11 LEU B 11 -2.888 -0.993 -9.645 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -4.193 -2.029 -10.270 1.00 25.00 H new ATOM 0 HD13 LEU B 11 -3.510 -2.336 -8.656 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -0.572 -1.899 -9.407 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -1.209 -3.232 -8.415 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -0.219 -3.587 -9.850 1.00 25.00 H new ATOM 492 N VAL B 12 -0.665 -6.581 -11.145 1.00 25.00 N ATOM 493 CA VAL B 12 0.701 -7.079 -11.248 1.00 25.00 C ATOM 494 C VAL B 12 0.964 -7.532 -12.671 1.00 25.00 C ATOM 495 O VAL B 12 2.047 -7.268 -13.220 1.00 25.00 O ATOM 496 CB VAL B 12 0.959 -8.277 -10.250 1.00 25.00 C ATOM 497 CG1 VAL B 12 2.218 -9.080 -10.612 1.00 25.00 C ATOM 498 CG2 VAL B 12 1.097 -7.768 -8.808 1.00 25.00 C ATOM 0 H VAL B 12 -1.270 -7.150 -10.552 1.00 25.00 H new ATOM 0 HA VAL B 12 1.381 -6.270 -10.981 1.00 25.00 H new ATOM 0 HB VAL B 12 0.094 -8.935 -10.334 1.00 25.00 H new ATOM 0 HG11 VAL B 12 2.350 -9.891 -9.896 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.109 -9.495 -11.614 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.088 -8.425 -10.583 1.00 25.00 H new ATOM 0 HG21 VAL B 12 1.274 -8.611 -8.140 1.00 25.00 H new ATOM 0 HG22 VAL B 12 1.935 -7.074 -8.746 1.00 25.00 H new ATOM 0 HG23 VAL B 12 0.180 -7.258 -8.513 1.00 25.00 H new ATOM 508 N GLU B 13 -0.004 -8.199 -13.261 1.00 25.00 N ATOM 509 CA GLU B 13 0.184 -8.664 -14.633 1.00 25.00 C ATOM 510 C GLU B 13 0.253 -7.487 -15.613 1.00 25.00 C ATOM 511 O GLU B 13 1.017 -7.497 -16.590 1.00 25.00 O ATOM 512 CB GLU B 13 -0.957 -9.580 -15.025 1.00 25.00 C ATOM 513 CG GLU B 13 -0.897 -10.138 -16.438 1.00 25.00 C ATOM 514 CD GLU B 13 0.187 -11.130 -16.619 1.00 25.00 C ATOM 515 OE1 GLU B 13 0.250 -12.152 -16.017 1.00 25.00 O ATOM 516 OE2 GLU B 13 1.078 -10.787 -17.490 1.00 25.00 O ATOM 0 H GLU B 13 -0.903 -8.430 -12.837 1.00 25.00 H new ATOM 0 HA GLU B 13 1.128 -9.207 -14.679 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -0.986 -10.415 -14.325 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -1.893 -9.034 -14.909 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.853 -10.603 -16.681 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.754 -9.318 -17.142 1.00 25.00 H new ATOM 524 N ALA B 14 -0.526 -6.486 -15.350 1.00 25.00 N ATOM 525 CA ALA B 14 -0.561 -5.320 -16.188 1.00 25.00 C ATOM 526 C ALA B 14 0.764 -4.618 -16.081 1.00 25.00 C ATOM 527 O ALA B 14 1.339 -4.223 -17.079 1.00 25.00 O ATOM 528 CB ALA B 14 -1.779 -4.421 -15.745 1.00 25.00 C ATOM 0 H ALA B 14 -1.157 -6.450 -14.550 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.711 -5.573 -17.238 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.821 -3.530 -16.372 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -2.706 -4.985 -15.854 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -1.654 -4.126 -14.703 1.00 25.00 H new ATOM 534 N LEU B 15 1.249 -4.487 -14.851 1.00 25.00 N ATOM 535 CA LEU B 15 2.580 -3.912 -14.598 1.00 25.00 C ATOM 536 C LEU B 15 3.660 -4.683 -15.319 1.00 25.00 C ATOM 537 O LEU B 15 4.567 -4.084 -15.927 1.00 25.00 O ATOM 538 CB LEU B 15 2.842 -3.908 -13.087 1.00 25.00 C ATOM 539 CG LEU B 15 4.273 -3.508 -12.619 1.00 25.00 C ATOM 540 CD1 LEU B 15 4.743 -2.136 -13.154 1.00 25.00 C ATOM 541 CD2 LEU B 15 4.319 -3.526 -11.122 1.00 25.00 C ATOM 0 H LEU B 15 0.746 -4.769 -14.009 1.00 25.00 H new ATOM 0 HA LEU B 15 2.601 -2.891 -14.980 1.00 25.00 H new ATOM 0 HB2 LEU B 15 2.130 -3.226 -12.621 1.00 25.00 H new ATOM 0 HB3 LEU B 15 2.626 -4.905 -12.703 1.00 25.00 H new ATOM 0 HG LEU B 15 4.964 -4.240 -13.037 1.00 25.00 H new ATOM 0 HD11 LEU B 15 5.747 -1.927 -12.786 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.752 -2.154 -14.244 1.00 25.00 H new ATOM 0 HD13 LEU B 15 4.061 -1.358 -12.810 1.00 25.00 H new ATOM 0 HD21 LEU B 15 5.317 -3.247 -10.785 1.00 25.00 H new ATOM 0 HD22 LEU B 15 3.592 -2.817 -10.727 1.00 25.00 H new ATOM 0 HD23 LEU B 15 4.081 -4.527 -10.763 1.00 25.00 H new ATOM 553 N TYR B 16 3.610 -6.024 -15.264 1.00 25.00 N ATOM 554 CA TYR B 16 4.588 -6.824 -15.968 1.00 25.00 C ATOM 555 C TYR B 16 4.501 -6.572 -17.484 1.00 25.00 C ATOM 556 O TYR B 16 5.536 -6.429 -18.108 1.00 25.00 O ATOM 557 CB TYR B 16 4.382 -8.316 -15.664 1.00 25.00 C ATOM 558 CG TYR B 16 5.490 -9.202 -16.210 1.00 25.00 C ATOM 559 CD1 TYR B 16 6.769 -9.188 -15.645 1.00 25.00 C ATOM 560 CD2 TYR B 16 5.269 -10.059 -17.301 1.00 25.00 C ATOM 561 CE1 TYR B 16 7.833 -10.007 -16.173 1.00 25.00 C ATOM 562 CE2 TYR B 16 6.325 -10.859 -17.804 1.00 25.00 C ATOM 563 CZ TYR B 16 7.588 -10.821 -17.256 1.00 25.00 C ATOM 564 OH TYR B 16 8.592 -11.627 -17.722 1.00 25.00 O ATOM 0 H TYR B 16 2.911 -6.556 -14.746 1.00 25.00 H new ATOM 0 HA TYR B 16 5.581 -6.533 -15.624 1.00 25.00 H new ATOM 0 HB2 TYR B 16 4.316 -8.453 -14.585 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.429 -8.637 -16.085 1.00 25.00 H new ATOM 0 HD1 TYR B 16 6.965 -8.551 -14.795 1.00 25.00 H new ATOM 0 HD2 TYR B 16 4.292 -10.108 -17.758 1.00 25.00 H new ATOM 0 HE1 TYR B 16 8.814 -9.982 -15.722 1.00 25.00 H new ATOM 0 HE2 TYR B 16 6.134 -11.516 -18.640 1.00 25.00 H new ATOM 0 HH TYR B 16 9.420 -11.108 -17.798 1.00 25.00 H new ATOM 574 N LEU B 17 3.304 -6.489 -18.061 1.00 25.00 N ATOM 575 CA LEU B 17 3.146 -6.209 -19.540 1.00 25.00 C ATOM 576 C LEU B 17 3.739 -4.831 -19.963 1.00 25.00 C ATOM 577 O LEU B 17 4.342 -4.750 -21.022 1.00 25.00 O ATOM 578 CB LEU B 17 1.672 -6.328 -19.979 1.00 25.00 C ATOM 579 CG LEU B 17 1.034 -7.737 -20.036 1.00 25.00 C ATOM 580 CD1 LEU B 17 -0.508 -7.606 -20.147 1.00 25.00 C ATOM 581 CD2 LEU B 17 1.591 -8.571 -21.166 1.00 25.00 C ATOM 0 H LEU B 17 2.423 -6.605 -17.560 1.00 25.00 H new ATOM 0 HA LEU B 17 3.725 -6.974 -20.058 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.073 -5.719 -19.301 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.583 -5.883 -20.970 1.00 25.00 H new ATOM 0 HG LEU B 17 1.285 -8.259 -19.113 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -0.956 -8.599 -20.187 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -0.891 -7.070 -19.279 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -0.762 -7.057 -21.054 1.00 25.00 H new ATOM 0 HD21 LEU B 17 1.113 -9.551 -21.165 1.00 25.00 H new ATOM 0 HD22 LEU B 17 1.396 -8.073 -22.116 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.666 -8.692 -21.033 1.00 25.00 H new ATOM 593 N VAL B 18 3.469 -3.785 -19.185 1.00 25.00 N ATOM 594 CA VAL B 18 3.956 -2.440 -19.511 1.00 25.00 C ATOM 595 C VAL B 18 5.500 -2.302 -19.225 1.00 25.00 C ATOM 596 O VAL B 18 6.195 -1.553 -19.923 1.00 25.00 O ATOM 597 CB VAL B 18 3.124 -1.322 -18.765 1.00 25.00 C ATOM 598 CG1 VAL B 18 3.483 -1.241 -17.260 1.00 25.00 C ATOM 599 CG2 VAL B 18 3.392 0.097 -19.390 1.00 25.00 C ATOM 0 H VAL B 18 2.919 -3.839 -18.328 1.00 25.00 H new ATOM 0 HA VAL B 18 3.808 -2.291 -20.581 1.00 25.00 H new ATOM 0 HB VAL B 18 2.077 -1.600 -18.880 1.00 25.00 H new ATOM 0 HG11 VAL B 18 2.888 -0.460 -16.786 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.271 -2.198 -16.783 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.542 -1.008 -17.151 1.00 25.00 H new ATOM 0 HG21 VAL B 18 2.806 0.846 -18.857 1.00 25.00 H new ATOM 0 HG22 VAL B 18 4.452 0.337 -19.306 1.00 25.00 H new ATOM 0 HG23 VAL B 18 3.104 0.092 -20.441 1.00 25.00 H new ATOM 609 N CYS B 19 6.022 -3.079 -18.278 1.00 25.00 N ATOM 610 CA CYS B 19 7.446 -3.003 -17.884 1.00 25.00 C ATOM 611 C CYS B 19 8.260 -3.856 -18.789 1.00 25.00 C ATOM 612 O CYS B 19 9.443 -3.615 -19.074 1.00 25.00 O ATOM 613 CB CYS B 19 7.622 -3.400 -16.445 1.00 25.00 C ATOM 614 SG CYS B 19 9.288 -3.279 -15.734 1.00 25.00 S ATOM 0 H CYS B 19 5.485 -3.775 -17.761 1.00 25.00 H new ATOM 0 HA CYS B 19 7.791 -1.973 -17.979 1.00 25.00 H new ATOM 0 HB2 CYS B 19 6.955 -2.783 -15.843 1.00 25.00 H new ATOM 0 HB3 CYS B 19 7.286 -4.431 -16.338 1.00 25.00 H new ATOM 619 N GLY B 20 7.624 -4.890 -19.296 1.00 25.00 N ATOM 620 CA GLY B 20 8.266 -5.736 -20.295 1.00 25.00 C ATOM 621 C GLY B 20 8.638 -7.012 -19.566 1.00 25.00 C ATOM 622 O GLY B 20 8.470 -7.171 -18.341 1.00 25.00 O ATOM 0 H GLY B 20 6.676 -5.168 -19.042 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.592 -5.941 -21.127 1.00 25.00 H new ATOM 0 HA3 GLY B 20 9.148 -5.251 -20.712 1.00 25.00 H new ATOM 626 N GLU B 21 9.341 -7.855 -20.279 1.00 25.00 N ATOM 627 CA GLU B 21 9.779 -9.151 -19.721 1.00 25.00 C ATOM 628 C GLU B 21 10.881 -9.031 -18.674 1.00 25.00 C ATOM 629 O GLU B 21 11.188 -9.995 -18.009 1.00 25.00 O ATOM 630 CB GLU B 21 10.267 -10.057 -20.822 1.00 25.00 C ATOM 631 CG GLU B 21 9.255 -10.437 -21.891 1.00 25.00 C ATOM 632 CD GLU B 21 9.880 -11.056 -23.074 1.00 25.00 C ATOM 633 OE1 GLU B 21 10.109 -10.428 -24.032 1.00 25.00 O ATOM 634 OE2 GLU B 21 10.091 -12.325 -22.932 1.00 25.00 O ATOM 0 H GLU B 21 9.631 -7.688 -21.243 1.00 25.00 H new ATOM 0 HA GLU B 21 8.901 -9.566 -19.227 1.00 25.00 H new ATOM 0 HB2 GLU B 21 11.113 -9.574 -21.311 1.00 25.00 H new ATOM 0 HB3 GLU B 21 10.642 -10.974 -20.367 1.00 25.00 H new ATOM 0 HG2 GLU B 21 8.527 -11.128 -21.467 1.00 25.00 H new ATOM 0 HG3 GLU B 21 8.707 -9.547 -22.199 1.00 25.00 H new ATOM 642 N ARG B 22 11.461 -7.835 -18.546 1.00 25.00 N ATOM 643 CA ARG B 22 12.551 -7.599 -17.587 1.00 25.00 C ATOM 644 C ARG B 22 11.987 -7.591 -16.149 1.00 25.00 C ATOM 645 O ARG B 22 12.678 -7.947 -15.187 1.00 25.00 O ATOM 646 CB ARG B 22 13.256 -6.268 -17.850 1.00 25.00 C ATOM 647 CG ARG B 22 13.562 -5.977 -19.280 1.00 25.00 C ATOM 648 CD ARG B 22 14.357 -7.066 -19.983 1.00 25.00 C ATOM 649 NE ARG B 22 15.787 -6.971 -19.629 1.00 25.00 N ATOM 650 CZ ARG B 22 16.722 -6.329 -20.311 1.00 25.00 C ATOM 651 NH1 ARG B 22 16.457 -5.774 -21.444 1.00 25.00 N ATOM 652 NH2 ARG B 22 17.944 -6.250 -19.858 1.00 25.00 N ATOM 0 H ARG B 22 11.197 -7.015 -19.092 1.00 25.00 H new ATOM 0 HA ARG B 22 13.277 -8.403 -17.707 1.00 25.00 H new ATOM 0 HB2 ARG B 22 12.634 -5.463 -17.458 1.00 25.00 H new ATOM 0 HB3 ARG B 22 14.189 -6.253 -17.286 1.00 25.00 H new ATOM 0 HG2 ARG B 22 12.625 -5.823 -19.816 1.00 25.00 H new ATOM 0 HG3 ARG B 22 14.119 -5.042 -19.337 1.00 25.00 H new ATOM 0 HD2 ARG B 22 13.971 -8.046 -19.702 1.00 25.00 H new ATOM 0 HD3 ARG B 22 14.236 -6.974 -21.062 1.00 25.00 H new ATOM 0 HE ARG B 22 16.083 -7.446 -18.776 1.00 25.00 H new ATOM 0 HH11 ARG B 22 15.514 -5.825 -21.829 1.00 25.00 H new ATOM 0 HH12 ARG B 22 17.191 -5.283 -21.956 1.00 25.00 H new ATOM 0 HH21 ARG B 22 18.187 -6.686 -18.969 1.00 25.00 H new ATOM 0 HH22 ARG B 22 18.655 -5.752 -20.393 1.00 25.00 H new ATOM 666 N GLY B 23 10.709 -7.272 -16.042 1.00 25.00 N ATOM 667 CA GLY B 23 10.026 -7.393 -14.752 1.00 25.00 C ATOM 668 C GLY B 23 10.497 -6.365 -13.717 1.00 25.00 C ATOM 669 O GLY B 23 11.280 -5.466 -13.982 1.00 25.00 O ATOM 0 H GLY B 23 10.128 -6.934 -16.809 1.00 25.00 H new ATOM 0 HA2 GLY B 23 8.953 -7.279 -14.905 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.187 -8.396 -14.357 1.00 25.00 H new ATOM 673 N PHE B 24 9.971 -6.487 -12.509 1.00 25.00 N ATOM 674 CA PHE B 24 10.208 -5.559 -11.412 1.00 25.00 C ATOM 675 C PHE B 24 10.477 -6.353 -10.134 1.00 25.00 C ATOM 676 O PHE B 24 10.049 -7.494 -9.993 1.00 25.00 O ATOM 677 CB PHE B 24 8.961 -4.673 -11.215 1.00 25.00 C ATOM 678 CG PHE B 24 7.732 -5.454 -10.785 1.00 25.00 C ATOM 679 CD1 PHE B 24 6.851 -6.027 -11.748 1.00 25.00 C ATOM 680 CD2 PHE B 24 7.432 -5.557 -9.433 1.00 25.00 C ATOM 681 CE1 PHE B 24 5.716 -6.738 -11.357 1.00 25.00 C ATOM 682 CE2 PHE B 24 6.258 -6.263 -8.982 1.00 25.00 C ATOM 683 CZ PHE B 24 5.420 -6.897 -9.969 1.00 25.00 C ATOM 0 H PHE B 24 9.350 -7.255 -12.256 1.00 25.00 H new ATOM 0 HA PHE B 24 11.068 -4.929 -11.640 1.00 25.00 H new ATOM 0 HB2 PHE B 24 9.179 -3.911 -10.466 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.744 -4.151 -12.147 1.00 25.00 H new ATOM 0 HD1 PHE B 24 7.066 -5.909 -12.800 1.00 25.00 H new ATOM 0 HD2 PHE B 24 8.089 -5.101 -8.707 1.00 25.00 H new ATOM 0 HE1 PHE B 24 5.063 -7.167 -12.102 1.00 25.00 H new ATOM 0 HE2 PHE B 24 6.013 -6.315 -7.931 1.00 25.00 H new ATOM 0 HZ PHE B 24 4.572 -7.490 -9.660 1.00 25.00 H new