USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 338 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 SER OG : rot -73:sc= 1.08 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.687 K(o=1.8,f=-4.8!) USER MOD Set 2.1: A 5 GLN : amide:sc= -1.39! C(o=-3.1!,f=-4.8!) USER MOD Set 2.2: A 9 SER OG : rot 180:sc= -1.72! USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot -165:sc= 1.04 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 25 GLN : amide:sc= -0.146 K(o=-0.15,f=-2.6!) USER MOD Single : B 26 HIS : no HD1:sc= -7.93! C(o=-7.9!,f=-14!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot -28:sc= -0.309! USER MOD Single : B 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.763 10.011 2.082 1.00 0.00 N ATOM 2 CA GLY A 1 -8.145 8.681 1.648 1.00 0.00 C ATOM 3 C GLY A 1 -6.747 8.358 2.054 1.00 0.00 C ATOM 4 O GLY A 1 -6.127 9.082 2.809 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.735 10.077 1.718 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.778 10.064 3.121 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.197 10.797 1.703 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.787 7.884 2.023 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.188 8.640 0.560 1.00 0.00 H new ATOM 10 N ILE A 2 -6.213 7.271 1.568 1.00 0.00 N ATOM 11 CA ILE A 2 -4.817 6.896 1.937 1.00 0.00 C ATOM 12 C ILE A 2 -3.892 7.193 0.754 1.00 0.00 C ATOM 13 O ILE A 2 -2.684 7.123 0.864 1.00 0.00 O ATOM 14 CB ILE A 2 -4.758 5.397 2.322 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.287 4.522 1.149 1.00 0.00 C ATOM 16 CG2 ILE A 2 -6.146 4.925 2.737 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.799 4.209 1.314 1.00 0.00 C ATOM 0 H ILE A 2 -6.682 6.626 0.932 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.490 7.479 2.798 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.046 5.298 3.141 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.863 3.597 1.117 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.459 5.038 0.204 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.106 3.870 3.008 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.487 5.507 3.593 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.839 5.060 1.907 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.463 3.589 0.483 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.231 5.139 1.325 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.641 3.676 2.252 1.00 0.00 H new ATOM 29 N VAL A 3 -4.453 7.509 -0.380 1.00 0.00 N ATOM 30 CA VAL A 3 -3.608 7.790 -1.568 1.00 0.00 C ATOM 31 C VAL A 3 -2.995 9.186 -1.452 1.00 0.00 C ATOM 32 O VAL A 3 -1.888 9.437 -1.886 1.00 0.00 O ATOM 33 CB VAL A 3 -4.468 7.728 -2.834 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.378 6.510 -2.766 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.332 8.991 -2.939 1.00 0.00 C ATOM 0 H VAL A 3 -5.459 7.584 -0.533 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.813 7.046 -1.622 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.817 7.659 -3.705 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.991 6.463 -3.666 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.772 5.607 -2.693 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.023 6.586 -1.891 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.941 8.941 -3.841 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.981 9.061 -2.066 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.688 9.869 -2.984 1.00 0.00 H new ATOM 45 N GLU A 4 -3.731 10.097 -0.892 1.00 0.00 N ATOM 46 CA GLU A 4 -3.237 11.497 -0.759 1.00 0.00 C ATOM 47 C GLU A 4 -1.975 11.544 0.106 1.00 0.00 C ATOM 48 O GLU A 4 -1.309 12.557 0.182 1.00 0.00 O ATOM 49 CB GLU A 4 -4.331 12.353 -0.116 1.00 0.00 C ATOM 50 CG GLU A 4 -5.700 11.913 -0.645 1.00 0.00 C ATOM 51 CD GLU A 4 -6.647 13.114 -0.687 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.156 14.229 -0.749 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.848 12.898 -0.657 1.00 0.00 O ATOM 0 H GLU A 4 -4.665 9.934 -0.515 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.992 11.883 -1.749 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.298 12.250 0.969 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.163 13.406 -0.341 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.595 11.485 -1.642 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.114 11.133 -0.006 1.00 0.00 H new ATOM 60 N GLN A 5 -1.638 10.470 0.764 1.00 0.00 N ATOM 61 CA GLN A 5 -0.417 10.486 1.620 1.00 0.00 C ATOM 62 C GLN A 5 0.712 9.705 0.942 1.00 0.00 C ATOM 63 O GLN A 5 1.872 10.043 1.067 1.00 0.00 O ATOM 64 CB GLN A 5 -0.735 9.854 2.975 1.00 0.00 C ATOM 65 CG GLN A 5 -0.451 10.866 4.086 1.00 0.00 C ATOM 66 CD GLN A 5 0.969 11.415 3.930 1.00 0.00 C ATOM 67 OE1 GLN A 5 1.190 12.360 3.198 1.00 0.00 O ATOM 68 NE2 GLN A 5 1.948 10.861 4.590 1.00 0.00 N ATOM 0 H GLN A 5 -2.150 9.588 0.747 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.097 11.518 1.764 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.780 9.544 3.008 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.132 8.958 3.121 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.174 11.681 4.043 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.563 10.392 5.061 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.764 10.068 5.205 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.897 11.221 4.492 1.00 0.00 H new ATOM 77 N CYS A 6 0.387 8.662 0.229 1.00 0.00 N ATOM 78 CA CYS A 6 1.450 7.865 -0.445 1.00 0.00 C ATOM 79 C CYS A 6 1.551 8.279 -1.913 1.00 0.00 C ATOM 80 O CYS A 6 2.538 8.025 -2.575 1.00 0.00 O ATOM 81 CB CYS A 6 1.105 6.378 -0.355 1.00 0.00 C ATOM 82 SG CYS A 6 1.007 5.891 1.385 1.00 0.00 S ATOM 0 H CYS A 6 -0.566 8.328 0.084 1.00 0.00 H new ATOM 0 HA CYS A 6 2.406 8.047 0.047 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.155 6.182 -0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.862 5.785 -0.868 1.00 0.00 H new ATOM 87 N CYS A 7 0.537 8.916 -2.428 1.00 0.00 N ATOM 88 CA CYS A 7 0.572 9.347 -3.853 1.00 0.00 C ATOM 89 C CYS A 7 1.257 10.706 -3.955 1.00 0.00 C ATOM 90 O CYS A 7 1.962 10.985 -4.903 1.00 0.00 O ATOM 91 CB CYS A 7 -0.853 9.452 -4.384 1.00 0.00 C ATOM 92 SG CYS A 7 -0.816 9.567 -6.186 1.00 0.00 S ATOM 0 H CYS A 7 -0.316 9.157 -1.923 1.00 0.00 H new ATOM 0 HA CYS A 7 1.126 8.617 -4.443 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.432 8.582 -4.076 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.346 10.328 -3.963 1.00 0.00 H new ATOM 97 N THR A 8 1.070 11.551 -2.981 1.00 0.00 N ATOM 98 CA THR A 8 1.735 12.880 -3.020 1.00 0.00 C ATOM 99 C THR A 8 3.093 12.739 -2.339 1.00 0.00 C ATOM 100 O THR A 8 4.049 13.411 -2.669 1.00 0.00 O ATOM 101 CB THR A 8 0.879 13.911 -2.277 1.00 0.00 C ATOM 102 OG1 THR A 8 1.321 15.218 -2.614 1.00 0.00 O ATOM 103 CG2 THR A 8 1.005 13.700 -0.767 1.00 0.00 C ATOM 0 H THR A 8 0.487 11.379 -2.162 1.00 0.00 H new ATOM 0 HA THR A 8 1.860 13.217 -4.049 1.00 0.00 H new ATOM 0 HB THR A 8 -0.165 13.791 -2.567 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.774 15.880 -2.142 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.394 14.436 -0.245 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.664 12.697 -0.510 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.047 13.816 -0.469 1.00 0.00 H new ATOM 111 N SER A 9 3.173 11.844 -1.395 1.00 0.00 N ATOM 112 CA SER A 9 4.452 11.610 -0.679 1.00 0.00 C ATOM 113 C SER A 9 4.757 10.115 -0.706 1.00 0.00 C ATOM 114 O SER A 9 3.905 9.305 -1.011 1.00 0.00 O ATOM 115 CB SER A 9 4.322 12.074 0.771 1.00 0.00 C ATOM 116 OG SER A 9 3.674 13.339 0.803 1.00 0.00 O ATOM 0 H SER A 9 2.396 11.259 -1.087 1.00 0.00 H new ATOM 0 HA SER A 9 5.255 12.167 -1.162 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.752 11.346 1.348 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.307 12.145 1.232 1.00 0.00 H new ATOM 0 HG SER A 9 3.587 13.639 1.732 1.00 0.00 H new ATOM 122 N ILE A 10 5.961 9.741 -0.394 1.00 0.00 N ATOM 123 CA ILE A 10 6.310 8.297 -0.407 1.00 0.00 C ATOM 124 C ILE A 10 6.135 7.725 1.006 1.00 0.00 C ATOM 125 O ILE A 10 6.652 8.252 1.971 1.00 0.00 O ATOM 126 CB ILE A 10 7.760 8.139 -0.899 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.749 7.916 -2.414 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.436 6.940 -0.230 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.177 9.198 -3.129 1.00 0.00 C ATOM 0 H ILE A 10 6.719 10.371 -0.131 1.00 0.00 H new ATOM 0 HA ILE A 10 5.654 7.748 -1.082 1.00 0.00 H new ATOM 0 HB ILE A 10 8.315 9.042 -0.645 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.423 7.100 -2.676 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.751 7.622 -2.740 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.459 6.849 -0.594 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.447 7.084 0.850 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.884 6.031 -0.469 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.168 9.034 -4.207 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.486 10.003 -2.878 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.183 9.472 -2.813 1.00 0.00 H new ATOM 141 N CYS A 11 5.405 6.650 1.128 1.00 0.00 N ATOM 142 CA CYS A 11 5.191 6.040 2.470 1.00 0.00 C ATOM 143 C CYS A 11 6.185 4.894 2.678 1.00 0.00 C ATOM 144 O CYS A 11 6.934 4.539 1.790 1.00 0.00 O ATOM 145 CB CYS A 11 3.765 5.492 2.558 1.00 0.00 C ATOM 146 SG CYS A 11 2.579 6.823 2.248 1.00 0.00 S ATOM 0 H CYS A 11 4.947 6.168 0.355 1.00 0.00 H new ATOM 0 HA CYS A 11 5.342 6.798 3.239 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.627 4.692 1.830 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.592 5.060 3.543 1.00 0.00 H new ATOM 151 N SER A 12 6.193 4.313 3.846 1.00 0.00 N ATOM 152 CA SER A 12 7.132 3.188 4.118 1.00 0.00 C ATOM 153 C SER A 12 6.349 1.873 4.152 1.00 0.00 C ATOM 154 O SER A 12 5.199 1.835 4.541 1.00 0.00 O ATOM 155 CB SER A 12 7.812 3.414 5.468 1.00 0.00 C ATOM 156 OG SER A 12 6.909 3.072 6.510 1.00 0.00 O ATOM 0 H SER A 12 5.588 4.570 4.626 1.00 0.00 H new ATOM 0 HA SER A 12 7.888 3.141 3.334 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.715 2.808 5.540 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.119 4.455 5.564 1.00 0.00 H new ATOM 0 HG SER A 12 6.216 3.761 6.581 1.00 0.00 H new ATOM 162 N LEU A 13 6.960 0.793 3.746 1.00 0.00 N ATOM 163 CA LEU A 13 6.245 -0.516 3.755 1.00 0.00 C ATOM 164 C LEU A 13 5.460 -0.669 5.059 1.00 0.00 C ATOM 165 O LEU A 13 4.430 -1.312 5.103 1.00 0.00 O ATOM 166 CB LEU A 13 7.263 -1.651 3.642 1.00 0.00 C ATOM 167 CG LEU A 13 6.755 -2.695 2.647 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.447 -2.493 1.297 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.074 -4.094 3.178 1.00 0.00 C ATOM 0 H LEU A 13 7.922 0.760 3.409 1.00 0.00 H new ATOM 0 HA LEU A 13 5.555 -0.554 2.912 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.226 -1.259 3.314 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.421 -2.110 4.618 1.00 0.00 H new ATOM 0 HG LEU A 13 5.678 -2.587 2.521 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.085 -3.237 0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.225 -1.494 0.920 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.524 -2.603 1.420 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.714 -4.842 2.472 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.152 -4.200 3.300 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.584 -4.238 4.141 1.00 0.00 H new ATOM 181 N TYR A 14 5.937 -0.083 6.123 1.00 0.00 N ATOM 182 CA TYR A 14 5.216 -0.197 7.421 1.00 0.00 C ATOM 183 C TYR A 14 3.832 0.436 7.289 1.00 0.00 C ATOM 184 O TYR A 14 2.824 -0.199 7.531 1.00 0.00 O ATOM 185 CB TYR A 14 6.008 0.529 8.510 1.00 0.00 C ATOM 186 CG TYR A 14 7.413 -0.108 8.618 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.566 -1.514 8.734 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.577 0.696 8.593 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.842 -2.083 8.826 1.00 0.00 C ATOM 190 CE2 TYR A 14 9.847 0.110 8.685 1.00 0.00 C ATOM 191 CZ TYR A 14 9.978 -1.274 8.802 1.00 0.00 C ATOM 192 OH TYR A 14 11.232 -1.843 8.895 1.00 0.00 O ATOM 0 H TYR A 14 6.794 0.469 6.149 1.00 0.00 H new ATOM 0 HA TYR A 14 5.112 -1.248 7.689 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.092 1.589 8.271 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.488 0.458 9.465 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.693 -2.149 8.751 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.486 1.768 8.502 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.947 -3.154 8.916 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.729 0.733 8.665 1.00 0.00 H new ATOM 0 HH TYR A 14 11.914 -1.140 8.862 1.00 0.00 H new ATOM 202 N GLN A 15 3.770 1.682 6.905 1.00 0.00 N ATOM 203 CA GLN A 15 2.445 2.345 6.759 1.00 0.00 C ATOM 204 C GLN A 15 1.598 1.557 5.760 1.00 0.00 C ATOM 205 O GLN A 15 0.406 1.396 5.936 1.00 0.00 O ATOM 206 CB GLN A 15 2.633 3.779 6.257 1.00 0.00 C ATOM 207 CG GLN A 15 2.543 4.751 7.437 1.00 0.00 C ATOM 208 CD GLN A 15 3.948 5.204 7.840 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.931 4.722 7.313 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.085 6.118 8.762 1.00 0.00 N ATOM 0 H GLN A 15 4.577 2.267 6.687 1.00 0.00 H new ATOM 0 HA GLN A 15 1.943 2.371 7.726 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.600 3.879 5.763 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.870 4.019 5.516 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.936 5.614 7.164 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.050 4.269 8.281 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.260 6.523 9.205 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.017 6.427 9.039 1.00 0.00 H new ATOM 219 N LEU A 16 2.201 1.055 4.717 1.00 0.00 N ATOM 220 CA LEU A 16 1.420 0.271 3.723 1.00 0.00 C ATOM 221 C LEU A 16 0.946 -1.021 4.378 1.00 0.00 C ATOM 222 O LEU A 16 -0.172 -1.456 4.182 1.00 0.00 O ATOM 223 CB LEU A 16 2.297 -0.059 2.514 1.00 0.00 C ATOM 224 CG LEU A 16 2.493 1.200 1.668 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.572 2.079 2.303 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.928 0.802 0.255 1.00 0.00 C ATOM 0 H LEU A 16 3.195 1.154 4.512 1.00 0.00 H new ATOM 0 HA LEU A 16 0.563 0.855 3.388 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.262 -0.442 2.845 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.831 -0.843 1.917 1.00 0.00 H new ATOM 0 HG LEU A 16 1.555 1.754 1.619 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.712 2.976 1.700 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.265 2.362 3.310 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.510 1.525 2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.068 1.699 -0.349 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.866 0.248 0.305 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.161 0.175 -0.199 1.00 0.00 H new ATOM 238 N GLU A 17 1.779 -1.633 5.171 1.00 0.00 N ATOM 239 CA GLU A 17 1.362 -2.883 5.848 1.00 0.00 C ATOM 240 C GLU A 17 0.095 -2.595 6.650 1.00 0.00 C ATOM 241 O GLU A 17 -0.712 -3.469 6.898 1.00 0.00 O ATOM 242 CB GLU A 17 2.483 -3.352 6.776 1.00 0.00 C ATOM 243 CG GLU A 17 3.281 -4.458 6.083 1.00 0.00 C ATOM 244 CD GLU A 17 2.908 -5.813 6.686 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.373 -6.103 7.775 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.163 -6.538 6.047 1.00 0.00 O ATOM 0 H GLU A 17 2.728 -1.320 5.377 1.00 0.00 H new ATOM 0 HA GLU A 17 1.162 -3.667 5.118 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.138 -2.517 7.026 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.065 -3.721 7.713 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.073 -4.455 5.013 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.350 -4.278 6.200 1.00 0.00 H new ATOM 253 N ASN A 18 -0.091 -1.363 7.044 1.00 0.00 N ATOM 254 CA ASN A 18 -1.312 -1.003 7.816 1.00 0.00 C ATOM 255 C ASN A 18 -2.526 -1.056 6.886 1.00 0.00 C ATOM 256 O ASN A 18 -3.621 -1.382 7.297 1.00 0.00 O ATOM 257 CB ASN A 18 -1.159 0.411 8.382 1.00 0.00 C ATOM 258 CG ASN A 18 -2.137 0.605 9.544 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.856 0.219 10.661 1.00 0.00 O ATOM 260 ND2 ASN A 18 -3.283 1.192 9.326 1.00 0.00 N ATOM 0 H ASN A 18 0.551 -0.591 6.864 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.450 -1.706 8.638 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.136 0.569 8.724 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.352 1.149 7.603 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.941 1.326 10.093 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.520 1.516 8.388 1.00 0.00 H new ATOM 267 N TYR A 19 -2.339 -0.745 5.629 1.00 0.00 N ATOM 268 CA TYR A 19 -3.483 -0.788 4.675 1.00 0.00 C ATOM 269 C TYR A 19 -3.907 -2.244 4.465 1.00 0.00 C ATOM 270 O TYR A 19 -5.062 -2.540 4.232 1.00 0.00 O ATOM 271 CB TYR A 19 -3.055 -0.207 3.326 1.00 0.00 C ATOM 272 CG TYR A 19 -2.240 1.104 3.553 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.268 1.787 4.806 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.442 1.652 2.518 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.527 2.961 4.989 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.711 2.826 2.723 1.00 0.00 C ATOM 277 CZ TYR A 19 -0.753 3.478 3.953 1.00 0.00 C ATOM 278 OH TYR A 19 -0.029 4.637 4.144 1.00 0.00 O ATOM 0 H TYR A 19 -1.446 -0.464 5.225 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.310 -0.206 5.082 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.451 -0.933 2.782 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.932 0.000 2.713 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.864 1.396 5.617 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.398 1.157 1.559 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.556 3.470 5.941 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.110 3.230 1.922 1.00 0.00 H new ATOM 0 HH TYR A 19 0.258 4.990 3.276 1.00 0.00 H new ATOM 288 N CYS A 20 -2.973 -3.154 4.540 1.00 0.00 N ATOM 289 CA CYS A 20 -3.305 -4.589 4.338 1.00 0.00 C ATOM 290 C CYS A 20 -4.308 -5.040 5.384 1.00 0.00 C ATOM 291 O CYS A 20 -5.499 -4.829 5.267 1.00 0.00 O ATOM 292 CB CYS A 20 -2.020 -5.422 4.426 1.00 0.00 C ATOM 293 SG CYS A 20 -1.291 -5.600 2.778 1.00 0.00 S ATOM 0 H CYS A 20 -1.990 -2.961 4.734 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.751 -4.728 3.353 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.309 -4.941 5.098 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.240 -6.404 4.844 1.00 0.00 H new ATOM 298 N ASN A 21 -3.828 -5.664 6.391 1.00 0.00 N ATOM 299 CA ASN A 21 -4.719 -6.163 7.473 1.00 0.00 C ATOM 300 C ASN A 21 -3.867 -6.698 8.624 1.00 0.00 C ATOM 301 O ASN A 21 -3.189 -7.692 8.420 1.00 0.00 O ATOM 302 CB ASN A 21 -5.600 -7.287 6.922 1.00 0.00 C ATOM 303 CG ASN A 21 -6.568 -7.759 8.008 1.00 0.00 C ATOM 304 OD1 ASN A 21 -6.418 -8.839 8.544 1.00 0.00 O ATOM 305 ND2 ASN A 21 -7.563 -6.990 8.358 1.00 0.00 N ATOM 306 OXT ASN A 21 -3.904 -6.105 9.688 1.00 0.00 O ATOM 0 H ASN A 21 -2.837 -5.861 6.527 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.349 -5.351 7.836 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.156 -6.934 6.053 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.980 -8.118 6.587 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.214 -7.296 9.081 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.689 -6.083 7.908 1.00 0.00 H new ATOM 314 N PHE B 22 13.861 -2.237 0.855 1.00 0.00 N ATOM 315 CA PHE B 22 12.983 -2.144 -0.346 1.00 0.00 C ATOM 316 C PHE B 22 11.846 -1.156 -0.069 1.00 0.00 C ATOM 317 O PHE B 22 10.802 -1.518 0.436 1.00 0.00 O ATOM 318 CB PHE B 22 12.415 -3.535 -0.675 1.00 0.00 C ATOM 319 CG PHE B 22 11.068 -3.406 -1.353 1.00 0.00 C ATOM 320 CD1 PHE B 22 10.963 -2.745 -2.585 1.00 0.00 C ATOM 321 CD2 PHE B 22 9.924 -3.934 -0.742 1.00 0.00 C ATOM 322 CE1 PHE B 22 9.713 -2.615 -3.206 1.00 0.00 C ATOM 323 CE2 PHE B 22 8.675 -3.803 -1.361 1.00 0.00 C ATOM 324 CZ PHE B 22 8.569 -3.144 -2.594 1.00 0.00 C ATOM 0 HA PHE B 22 13.560 -1.789 -1.200 1.00 0.00 H new ATOM 0 HB2 PHE B 22 13.106 -4.073 -1.324 1.00 0.00 H new ATOM 0 HB3 PHE B 22 12.315 -4.120 0.239 1.00 0.00 H new ATOM 0 HD1 PHE B 22 11.845 -2.336 -3.055 1.00 0.00 H new ATOM 0 HD2 PHE B 22 10.005 -4.443 0.207 1.00 0.00 H new ATOM 0 HE1 PHE B 22 9.632 -2.107 -4.156 1.00 0.00 H new ATOM 0 HE2 PHE B 22 7.793 -4.210 -0.889 1.00 0.00 H new ATOM 0 HZ PHE B 22 7.606 -3.044 -3.072 1.00 0.00 H new ATOM 336 N VAL B 23 12.041 0.083 -0.411 1.00 0.00 N ATOM 337 CA VAL B 23 10.977 1.100 -0.190 1.00 0.00 C ATOM 338 C VAL B 23 11.253 2.304 -1.087 1.00 0.00 C ATOM 339 O VAL B 23 12.008 2.228 -2.035 1.00 0.00 O ATOM 340 CB VAL B 23 10.949 1.507 1.298 1.00 0.00 C ATOM 341 CG1 VAL B 23 11.754 2.789 1.546 1.00 0.00 C ATOM 342 CG2 VAL B 23 9.497 1.722 1.738 1.00 0.00 C ATOM 0 H VAL B 23 12.897 0.439 -0.837 1.00 0.00 H new ATOM 0 HA VAL B 23 10.000 0.689 -0.444 1.00 0.00 H new ATOM 0 HB VAL B 23 11.405 0.705 1.879 1.00 0.00 H new ATOM 0 HG11 VAL B 23 11.712 3.046 2.604 1.00 0.00 H new ATOM 0 HG12 VAL B 23 12.791 2.630 1.252 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.331 3.604 0.958 1.00 0.00 H new ATOM 0 HG21 VAL B 23 9.474 2.010 2.789 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.047 2.512 1.136 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.935 0.798 1.602 1.00 0.00 H new ATOM 352 N ASN B 24 10.651 3.409 -0.789 1.00 0.00 N ATOM 353 CA ASN B 24 10.880 4.626 -1.618 1.00 0.00 C ATOM 354 C ASN B 24 10.160 4.474 -2.963 1.00 0.00 C ATOM 355 O ASN B 24 10.783 4.342 -3.998 1.00 0.00 O ATOM 356 CB ASN B 24 12.382 4.793 -1.858 1.00 0.00 C ATOM 357 CG ASN B 24 12.783 6.246 -1.601 1.00 0.00 C ATOM 358 OD1 ASN B 24 12.534 7.112 -2.416 1.00 0.00 O ATOM 359 ND2 ASN B 24 13.399 6.551 -0.492 1.00 0.00 N ATOM 0 H ASN B 24 10.007 3.530 -0.007 1.00 0.00 H new ATOM 0 HA ASN B 24 10.491 5.502 -1.099 1.00 0.00 H new ATOM 0 HB2 ASN B 24 12.942 4.129 -1.200 1.00 0.00 H new ATOM 0 HB3 ASN B 24 12.631 4.512 -2.881 1.00 0.00 H new ATOM 0 HD21 ASN B 24 13.672 7.517 -0.309 1.00 0.00 H new ATOM 0 HD22 ASN B 24 13.608 5.824 0.192 1.00 0.00 H new ATOM 366 N GLN B 25 8.854 4.493 -2.954 1.00 0.00 N ATOM 367 CA GLN B 25 8.093 4.348 -4.230 1.00 0.00 C ATOM 368 C GLN B 25 6.872 5.271 -4.205 1.00 0.00 C ATOM 369 O GLN B 25 6.387 5.640 -3.155 1.00 0.00 O ATOM 370 CB GLN B 25 7.623 2.901 -4.379 1.00 0.00 C ATOM 371 CG GLN B 25 7.788 2.454 -5.833 1.00 0.00 C ATOM 372 CD GLN B 25 9.243 2.054 -6.081 1.00 0.00 C ATOM 373 OE1 GLN B 25 10.001 1.870 -5.149 1.00 0.00 O ATOM 374 NE2 GLN B 25 9.670 1.909 -7.305 1.00 0.00 N ATOM 0 H GLN B 25 8.280 4.603 -2.118 1.00 0.00 H new ATOM 0 HA GLN B 25 8.737 4.615 -5.068 1.00 0.00 H new ATOM 0 HB2 GLN B 25 8.200 2.251 -3.721 1.00 0.00 H new ATOM 0 HB3 GLN B 25 6.579 2.814 -4.078 1.00 0.00 H new ATOM 0 HG2 GLN B 25 7.127 1.613 -6.043 1.00 0.00 H new ATOM 0 HG3 GLN B 25 7.501 3.261 -6.508 1.00 0.00 H new ATOM 0 HE21 GLN B 25 9.035 2.063 -8.088 1.00 0.00 H new ATOM 0 HE22 GLN B 25 10.639 1.642 -7.479 1.00 0.00 H new ATOM 383 N HIS B 26 6.367 5.644 -5.350 1.00 0.00 N ATOM 384 CA HIS B 26 5.176 6.541 -5.377 1.00 0.00 C ATOM 385 C HIS B 26 4.027 5.738 -6.004 1.00 0.00 C ATOM 386 O HIS B 26 4.262 4.704 -6.598 1.00 0.00 O ATOM 387 CB HIS B 26 5.497 7.765 -6.236 1.00 0.00 C ATOM 388 CG HIS B 26 5.096 9.011 -5.501 1.00 0.00 C ATOM 389 ND1 HIS B 26 5.506 9.223 -4.202 1.00 0.00 N ATOM 390 CD2 HIS B 26 4.389 10.111 -5.894 1.00 0.00 C ATOM 391 CE1 HIS B 26 5.051 10.428 -3.845 1.00 0.00 C ATOM 392 NE2 HIS B 26 4.360 11.013 -4.847 1.00 0.00 N ATOM 0 H HIS B 26 6.726 5.368 -6.264 1.00 0.00 H new ATOM 0 HA HIS B 26 4.903 6.881 -4.378 1.00 0.00 H new ATOM 0 HB2 HIS B 26 6.562 7.792 -6.466 1.00 0.00 H new ATOM 0 HB3 HIS B 26 4.967 7.704 -7.187 1.00 0.00 H new ATOM 0 HD2 HIS B 26 3.929 10.253 -6.861 1.00 0.00 H new ATOM 0 HE1 HIS B 26 5.215 10.877 -2.877 1.00 0.00 H new ATOM 0 HE2 HIS B 26 3.911 11.929 -4.834 1.00 0.00 H new ATOM 400 N LEU B 27 2.790 6.152 -5.875 1.00 0.00 N ATOM 401 CA LEU B 27 1.712 5.312 -6.477 1.00 0.00 C ATOM 402 C LEU B 27 0.390 6.082 -6.673 1.00 0.00 C ATOM 403 O LEU B 27 0.378 7.281 -6.795 1.00 0.00 O ATOM 404 CB LEU B 27 1.502 4.092 -5.576 1.00 0.00 C ATOM 405 CG LEU B 27 0.619 4.440 -4.376 1.00 0.00 C ATOM 406 CD1 LEU B 27 0.867 3.423 -3.260 1.00 0.00 C ATOM 407 CD2 LEU B 27 0.951 5.836 -3.844 1.00 0.00 C ATOM 0 H LEU B 27 2.488 7.002 -5.398 1.00 0.00 H new ATOM 0 HA LEU B 27 2.026 5.006 -7.475 1.00 0.00 H new ATOM 0 HB2 LEU B 27 1.041 3.287 -6.149 1.00 0.00 H new ATOM 0 HB3 LEU B 27 2.467 3.723 -5.227 1.00 0.00 H new ATOM 0 HG LEU B 27 -0.423 4.418 -4.695 1.00 0.00 H new ATOM 0 HD11 LEU B 27 0.241 3.665 -2.401 1.00 0.00 H new ATOM 0 HD12 LEU B 27 0.621 2.423 -3.618 1.00 0.00 H new ATOM 0 HD13 LEU B 27 1.916 3.455 -2.965 1.00 0.00 H new ATOM 0 HD21 LEU B 27 0.311 6.062 -2.991 1.00 0.00 H new ATOM 0 HD22 LEU B 27 1.995 5.868 -3.533 1.00 0.00 H new ATOM 0 HD23 LEU B 27 0.784 6.574 -4.629 1.00 0.00 H new ATOM 419 N CYS B 28 -0.709 5.355 -6.730 1.00 0.00 N ATOM 420 CA CYS B 28 -2.088 5.939 -6.949 1.00 0.00 C ATOM 421 C CYS B 28 -2.988 4.923 -7.661 1.00 0.00 C ATOM 422 O CYS B 28 -2.568 4.216 -8.554 1.00 0.00 O ATOM 423 CB CYS B 28 -2.066 7.235 -7.776 1.00 0.00 C ATOM 424 SG CYS B 28 -2.522 8.641 -6.720 1.00 0.00 S ATOM 0 H CYS B 28 -0.709 4.340 -6.630 1.00 0.00 H new ATOM 0 HA CYS B 28 -2.478 6.176 -5.959 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -1.074 7.392 -8.199 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -2.760 7.156 -8.613 1.00 0.00 H new ATOM 429 N GLY B 29 -4.234 4.852 -7.273 1.00 0.00 N ATOM 430 CA GLY B 29 -5.165 3.889 -7.926 1.00 0.00 C ATOM 431 C GLY B 29 -4.461 2.544 -8.094 1.00 0.00 C ATOM 432 O GLY B 29 -3.898 2.009 -7.161 1.00 0.00 O ATOM 0 H GLY B 29 -4.646 5.420 -6.532 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -6.065 3.769 -7.323 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -5.481 4.271 -8.897 1.00 0.00 H new ATOM 436 N SER B 30 -4.480 1.994 -9.275 1.00 0.00 N ATOM 437 CA SER B 30 -3.801 0.688 -9.484 1.00 0.00 C ATOM 438 C SER B 30 -2.408 0.751 -8.859 1.00 0.00 C ATOM 439 O SER B 30 -1.947 -0.194 -8.251 1.00 0.00 O ATOM 440 CB SER B 30 -3.679 0.403 -10.981 1.00 0.00 C ATOM 441 OG SER B 30 -4.375 -0.797 -11.288 1.00 0.00 O ATOM 0 H SER B 30 -4.933 2.389 -10.099 1.00 0.00 H new ATOM 0 HA SER B 30 -4.381 -0.108 -9.018 1.00 0.00 H new ATOM 0 HB2 SER B 30 -4.090 1.233 -11.556 1.00 0.00 H new ATOM 0 HB3 SER B 30 -2.630 0.310 -11.261 1.00 0.00 H new ATOM 0 HG SER B 30 -4.300 -0.982 -12.247 1.00 0.00 H new ATOM 447 N ASP B 31 -1.735 1.865 -8.992 1.00 0.00 N ATOM 448 CA ASP B 31 -0.380 1.979 -8.389 1.00 0.00 C ATOM 449 C ASP B 31 -0.494 1.756 -6.883 1.00 0.00 C ATOM 450 O ASP B 31 0.416 1.258 -6.253 1.00 0.00 O ATOM 451 CB ASP B 31 0.213 3.360 -8.676 1.00 0.00 C ATOM 452 CG ASP B 31 0.646 3.434 -10.142 1.00 0.00 C ATOM 453 OD1 ASP B 31 0.944 2.393 -10.704 1.00 0.00 O ATOM 454 OD2 ASP B 31 0.674 4.530 -10.676 1.00 0.00 O ATOM 0 H ASP B 31 -2.065 2.693 -9.489 1.00 0.00 H new ATOM 0 HA ASP B 31 0.280 1.228 -8.823 1.00 0.00 H new ATOM 0 HB2 ASP B 31 -0.523 4.135 -8.463 1.00 0.00 H new ATOM 0 HB3 ASP B 31 1.067 3.544 -8.024 1.00 0.00 H new ATOM 459 N LEU B 32 -1.613 2.101 -6.299 1.00 0.00 N ATOM 460 CA LEU B 32 -1.771 1.875 -4.837 1.00 0.00 C ATOM 461 C LEU B 32 -1.842 0.369 -4.601 1.00 0.00 C ATOM 462 O LEU B 32 -1.036 -0.191 -3.884 1.00 0.00 O ATOM 463 CB LEU B 32 -3.050 2.552 -4.324 1.00 0.00 C ATOM 464 CG LEU B 32 -2.709 3.459 -3.134 1.00 0.00 C ATOM 465 CD1 LEU B 32 -2.400 4.869 -3.635 1.00 0.00 C ATOM 466 CD2 LEU B 32 -3.896 3.524 -2.173 1.00 0.00 C ATOM 0 H LEU B 32 -2.414 2.524 -6.768 1.00 0.00 H new ATOM 0 HA LEU B 32 -0.927 2.305 -4.298 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -3.509 3.137 -5.121 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -3.777 1.798 -4.023 1.00 0.00 H new ATOM 0 HG LEU B 32 -1.841 3.051 -2.617 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -2.158 5.511 -2.788 1.00 0.00 H new ATOM 0 HD12 LEU B 32 -1.551 4.835 -4.318 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -3.270 5.269 -4.157 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -3.647 4.169 -1.331 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -4.765 3.926 -2.694 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -4.124 2.523 -1.808 1.00 0.00 H new ATOM 478 N VAL B 33 -2.777 -0.305 -5.217 1.00 0.00 N ATOM 479 CA VAL B 33 -2.847 -1.778 -5.029 1.00 0.00 C ATOM 480 C VAL B 33 -1.496 -2.363 -5.407 1.00 0.00 C ATOM 481 O VAL B 33 -1.029 -3.304 -4.810 1.00 0.00 O ATOM 482 CB VAL B 33 -3.922 -2.399 -5.922 1.00 0.00 C ATOM 483 CG1 VAL B 33 -5.298 -2.103 -5.343 1.00 0.00 C ATOM 484 CG2 VAL B 33 -3.825 -1.825 -7.337 1.00 0.00 C ATOM 0 H VAL B 33 -3.484 0.096 -5.833 1.00 0.00 H new ATOM 0 HA VAL B 33 -3.099 -1.994 -3.991 1.00 0.00 H new ATOM 0 HB VAL B 33 -3.770 -3.477 -5.966 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -6.064 -2.546 -5.980 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -5.370 -2.526 -4.341 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -5.447 -1.024 -5.293 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -4.595 -2.274 -7.965 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -3.969 -0.745 -7.302 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -2.842 -2.047 -7.753 1.00 0.00 H new ATOM 494 N GLU B 34 -0.856 -1.802 -6.392 1.00 0.00 N ATOM 495 CA GLU B 34 0.471 -2.323 -6.793 1.00 0.00 C ATOM 496 C GLU B 34 1.412 -2.220 -5.595 1.00 0.00 C ATOM 497 O GLU B 34 1.927 -3.210 -5.118 1.00 0.00 O ATOM 498 CB GLU B 34 1.014 -1.496 -7.958 1.00 0.00 C ATOM 499 CG GLU B 34 0.782 -2.248 -9.272 1.00 0.00 C ATOM 500 CD GLU B 34 2.128 -2.599 -9.908 1.00 0.00 C ATOM 501 OE1 GLU B 34 2.889 -3.317 -9.280 1.00 0.00 O ATOM 502 OE2 GLU B 34 2.375 -2.148 -11.015 1.00 0.00 O ATOM 0 H GLU B 34 -1.196 -1.007 -6.934 1.00 0.00 H new ATOM 0 HA GLU B 34 0.389 -3.363 -7.110 1.00 0.00 H new ATOM 0 HB2 GLU B 34 0.519 -0.525 -7.990 1.00 0.00 H new ATOM 0 HB3 GLU B 34 2.078 -1.307 -7.818 1.00 0.00 H new ATOM 0 HG2 GLU B 34 0.208 -3.156 -9.086 1.00 0.00 H new ATOM 0 HG3 GLU B 34 0.195 -1.634 -9.955 1.00 0.00 H new ATOM 509 N ALA B 35 1.626 -1.034 -5.086 1.00 0.00 N ATOM 510 CA ALA B 35 2.520 -0.897 -3.904 1.00 0.00 C ATOM 511 C ALA B 35 1.911 -1.695 -2.750 1.00 0.00 C ATOM 512 O ALA B 35 2.579 -2.466 -2.090 1.00 0.00 O ATOM 513 CB ALA B 35 2.641 0.577 -3.510 1.00 0.00 C ATOM 0 H ALA B 35 1.224 -0.164 -5.435 1.00 0.00 H new ATOM 0 HA ALA B 35 3.515 -1.275 -4.140 1.00 0.00 H new ATOM 0 HB1 ALA B 35 3.297 0.670 -2.644 1.00 0.00 H new ATOM 0 HB2 ALA B 35 3.058 1.143 -4.343 1.00 0.00 H new ATOM 0 HB3 ALA B 35 1.655 0.969 -3.262 1.00 0.00 H new ATOM 519 N LEU B 36 0.634 -1.531 -2.525 1.00 0.00 N ATOM 520 CA LEU B 36 -0.047 -2.293 -1.440 1.00 0.00 C ATOM 521 C LEU B 36 0.144 -3.786 -1.707 1.00 0.00 C ATOM 522 O LEU B 36 0.250 -4.595 -0.805 1.00 0.00 O ATOM 523 CB LEU B 36 -1.551 -1.975 -1.471 1.00 0.00 C ATOM 524 CG LEU B 36 -1.849 -0.564 -0.931 1.00 0.00 C ATOM 525 CD1 LEU B 36 -2.326 -0.668 0.515 1.00 0.00 C ATOM 526 CD2 LEU B 36 -0.603 0.330 -0.988 1.00 0.00 C ATOM 0 H LEU B 36 0.031 -0.898 -3.050 1.00 0.00 H new ATOM 0 HA LEU B 36 0.370 -2.021 -0.470 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -1.919 -2.058 -2.494 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -2.091 -2.713 -0.877 1.00 0.00 H new ATOM 0 HG LEU B 36 -2.622 -0.116 -1.555 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -2.538 0.329 0.901 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -3.232 -1.273 0.557 1.00 0.00 H new ATOM 0 HD13 LEU B 36 -1.550 -1.134 1.122 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.847 1.319 -0.600 1.00 0.00 H new ATOM 0 HD22 LEU B 36 0.190 -0.112 -0.384 1.00 0.00 H new ATOM 0 HD23 LEU B 36 -0.266 0.419 -2.021 1.00 0.00 H new ATOM 538 N TYR B 37 0.178 -4.140 -2.958 1.00 0.00 N ATOM 539 CA TYR B 37 0.346 -5.564 -3.354 1.00 0.00 C ATOM 540 C TYR B 37 1.780 -6.016 -3.058 1.00 0.00 C ATOM 541 O TYR B 37 2.052 -7.193 -2.919 1.00 0.00 O ATOM 542 CB TYR B 37 0.077 -5.689 -4.857 1.00 0.00 C ATOM 543 CG TYR B 37 -1.445 -5.792 -5.125 1.00 0.00 C ATOM 544 CD1 TYR B 37 -2.394 -5.395 -4.145 1.00 0.00 C ATOM 545 CD2 TYR B 37 -1.918 -6.270 -6.366 1.00 0.00 C ATOM 546 CE1 TYR B 37 -3.767 -5.479 -4.418 1.00 0.00 C ATOM 547 CE2 TYR B 37 -3.292 -6.351 -6.621 1.00 0.00 C ATOM 548 CZ TYR B 37 -4.212 -5.956 -5.653 1.00 0.00 C ATOM 549 OH TYR B 37 -5.564 -6.034 -5.918 1.00 0.00 O ATOM 0 H TYR B 37 0.095 -3.489 -3.739 1.00 0.00 H new ATOM 0 HA TYR B 37 -0.350 -6.188 -2.793 1.00 0.00 H new ATOM 0 HB2 TYR B 37 0.487 -4.825 -5.380 1.00 0.00 H new ATOM 0 HB3 TYR B 37 0.583 -6.570 -5.252 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -2.057 -5.027 -3.187 1.00 0.00 H new ATOM 0 HD2 TYR B 37 -1.214 -6.576 -7.125 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -4.484 -5.173 -3.670 1.00 0.00 H new ATOM 0 HE2 TYR B 37 -3.641 -6.722 -7.574 1.00 0.00 H new ATOM 0 HH TYR B 37 -6.055 -6.161 -5.079 1.00 0.00 H new ATOM 559 N LEU B 38 2.700 -5.095 -2.959 1.00 0.00 N ATOM 560 CA LEU B 38 4.111 -5.489 -2.670 1.00 0.00 C ATOM 561 C LEU B 38 4.261 -5.724 -1.170 1.00 0.00 C ATOM 562 O LEU B 38 4.635 -6.791 -0.727 1.00 0.00 O ATOM 563 CB LEU B 38 5.088 -4.384 -3.101 1.00 0.00 C ATOM 564 CG LEU B 38 4.485 -3.558 -4.233 1.00 0.00 C ATOM 565 CD1 LEU B 38 5.494 -2.502 -4.692 1.00 0.00 C ATOM 566 CD2 LEU B 38 4.138 -4.469 -5.410 1.00 0.00 C ATOM 0 H LEU B 38 2.539 -4.093 -3.065 1.00 0.00 H new ATOM 0 HA LEU B 38 4.342 -6.397 -3.228 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.316 -3.739 -2.252 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.029 -4.827 -3.426 1.00 0.00 H new ATOM 0 HG LEU B 38 3.580 -3.068 -3.874 1.00 0.00 H new ATOM 0 HD11 LEU B 38 5.062 -1.913 -5.501 1.00 0.00 H new ATOM 0 HD12 LEU B 38 5.740 -1.846 -3.857 1.00 0.00 H new ATOM 0 HD13 LEU B 38 6.400 -2.994 -5.046 1.00 0.00 H new ATOM 0 HD21 LEU B 38 3.708 -3.874 -6.216 1.00 0.00 H new ATOM 0 HD22 LEU B 38 5.042 -4.963 -5.766 1.00 0.00 H new ATOM 0 HD23 LEU B 38 3.417 -5.220 -5.088 1.00 0.00 H new ATOM 578 N VAL B 39 3.966 -4.727 -0.385 1.00 0.00 N ATOM 579 CA VAL B 39 4.085 -4.873 1.091 1.00 0.00 C ATOM 580 C VAL B 39 3.423 -6.183 1.528 1.00 0.00 C ATOM 581 O VAL B 39 3.853 -6.822 2.469 1.00 0.00 O ATOM 582 CB VAL B 39 3.400 -3.684 1.774 1.00 0.00 C ATOM 583 CG1 VAL B 39 3.754 -2.398 1.025 1.00 0.00 C ATOM 584 CG2 VAL B 39 1.882 -3.876 1.751 1.00 0.00 C ATOM 0 H VAL B 39 3.646 -3.813 -0.704 1.00 0.00 H new ATOM 0 HA VAL B 39 5.137 -4.893 1.377 1.00 0.00 H new ATOM 0 HB VAL B 39 3.741 -3.618 2.807 1.00 0.00 H new ATOM 0 HG11 VAL B 39 3.268 -1.550 1.508 1.00 0.00 H new ATOM 0 HG12 VAL B 39 4.834 -2.254 1.040 1.00 0.00 H new ATOM 0 HG13 VAL B 39 3.412 -2.472 -0.007 1.00 0.00 H new ATOM 0 HG21 VAL B 39 1.401 -3.028 2.238 1.00 0.00 H new ATOM 0 HG22 VAL B 39 1.539 -3.944 0.718 1.00 0.00 H new ATOM 0 HG23 VAL B 39 1.623 -4.793 2.280 1.00 0.00 H new ATOM 594 N CYS B 40 2.384 -6.593 0.852 1.00 0.00 N ATOM 595 CA CYS B 40 1.709 -7.865 1.235 1.00 0.00 C ATOM 596 C CYS B 40 2.161 -8.992 0.305 1.00 0.00 C ATOM 597 O CYS B 40 2.172 -10.149 0.677 1.00 0.00 O ATOM 598 CB CYS B 40 0.191 -7.694 1.146 1.00 0.00 C ATOM 599 SG CYS B 40 -0.478 -7.449 2.811 1.00 0.00 S ATOM 0 H CYS B 40 1.975 -6.105 0.055 1.00 0.00 H new ATOM 0 HA CYS B 40 1.979 -8.119 2.260 1.00 0.00 H new ATOM 0 HB2 CYS B 40 -0.055 -6.841 0.513 1.00 0.00 H new ATOM 0 HB3 CYS B 40 -0.260 -8.573 0.685 1.00 0.00 H new ATOM 604 N GLY B 41 2.541 -8.661 -0.895 1.00 0.00 N ATOM 605 CA GLY B 41 3.003 -9.706 -1.855 1.00 0.00 C ATOM 606 C GLY B 41 2.107 -10.943 -1.756 1.00 0.00 C ATOM 607 O GLY B 41 2.545 -12.004 -1.360 1.00 0.00 O ATOM 0 H GLY B 41 2.553 -7.707 -1.257 1.00 0.00 H new ATOM 0 HA2 GLY B 41 2.982 -9.312 -2.871 1.00 0.00 H new ATOM 0 HA3 GLY B 41 4.036 -9.978 -1.640 1.00 0.00 H new ATOM 611 N GLU B 42 0.859 -10.814 -2.124 1.00 0.00 N ATOM 612 CA GLU B 42 -0.074 -11.979 -2.063 1.00 0.00 C ATOM 613 C GLU B 42 0.191 -12.799 -0.801 1.00 0.00 C ATOM 614 O GLU B 42 -0.014 -13.996 -0.772 1.00 0.00 O ATOM 615 CB GLU B 42 0.131 -12.866 -3.291 1.00 0.00 C ATOM 616 CG GLU B 42 1.619 -13.176 -3.466 1.00 0.00 C ATOM 617 CD GLU B 42 1.802 -14.129 -4.648 1.00 0.00 C ATOM 618 OE1 GLU B 42 1.291 -15.233 -4.578 1.00 0.00 O ATOM 619 OE2 GLU B 42 2.450 -13.735 -5.604 1.00 0.00 O ATOM 0 H GLU B 42 0.444 -9.947 -2.466 1.00 0.00 H new ATOM 0 HA GLU B 42 -1.099 -11.608 -2.043 1.00 0.00 H new ATOM 0 HB2 GLU B 42 -0.432 -13.793 -3.179 1.00 0.00 H new ATOM 0 HB3 GLU B 42 -0.252 -12.365 -4.180 1.00 0.00 H new ATOM 0 HG2 GLU B 42 2.176 -12.255 -3.637 1.00 0.00 H new ATOM 0 HG3 GLU B 42 2.018 -13.626 -2.557 1.00 0.00 H new ATOM 626 N ARG B 43 0.644 -12.167 0.242 1.00 0.00 N ATOM 627 CA ARG B 43 0.919 -12.914 1.499 1.00 0.00 C ATOM 628 C ARG B 43 -0.337 -12.918 2.369 1.00 0.00 C ATOM 629 O ARG B 43 -1.001 -11.912 2.522 1.00 0.00 O ATOM 630 CB ARG B 43 2.064 -12.238 2.254 1.00 0.00 C ATOM 631 CG ARG B 43 2.420 -13.071 3.485 1.00 0.00 C ATOM 632 CD ARG B 43 2.592 -12.146 4.690 1.00 0.00 C ATOM 633 NE ARG B 43 3.711 -12.641 5.538 1.00 0.00 N ATOM 634 CZ ARG B 43 4.033 -11.999 6.626 1.00 0.00 C ATOM 635 NH1 ARG B 43 3.105 -11.647 7.474 1.00 0.00 N ATOM 636 NH2 ARG B 43 5.280 -11.705 6.865 1.00 0.00 N ATOM 0 H ARG B 43 0.836 -11.166 0.280 1.00 0.00 H new ATOM 0 HA ARG B 43 1.200 -13.940 1.261 1.00 0.00 H new ATOM 0 HB2 ARG B 43 2.934 -12.138 1.605 1.00 0.00 H new ATOM 0 HB3 ARG B 43 1.773 -11.231 2.554 1.00 0.00 H new ATOM 0 HG2 ARG B 43 1.636 -13.802 3.682 1.00 0.00 H new ATOM 0 HG3 ARG B 43 3.339 -13.629 3.307 1.00 0.00 H new ATOM 0 HD2 ARG B 43 2.797 -11.129 4.355 1.00 0.00 H new ATOM 0 HD3 ARG B 43 1.670 -12.111 5.270 1.00 0.00 H new ATOM 0 HE ARG B 43 4.224 -13.480 5.268 1.00 0.00 H new ATOM 0 HH11 ARG B 43 2.129 -11.874 7.285 1.00 0.00 H new ATOM 0 HH12 ARG B 43 3.356 -11.145 8.325 1.00 0.00 H new ATOM 0 HH21 ARG B 43 6.005 -11.977 6.201 1.00 0.00 H new ATOM 0 HH22 ARG B 43 5.531 -11.203 7.716 1.00 0.00 H new ATOM 650 N GLY B 44 -0.673 -14.042 2.940 1.00 0.00 N ATOM 651 CA GLY B 44 -1.890 -14.105 3.797 1.00 0.00 C ATOM 652 C GLY B 44 -3.066 -13.472 3.050 1.00 0.00 C ATOM 653 O GLY B 44 -3.576 -12.440 3.438 1.00 0.00 O ATOM 0 H GLY B 44 -0.158 -14.918 2.850 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -2.119 -15.141 4.049 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -1.715 -13.580 4.736 1.00 0.00 H new ATOM 657 N GLY B 45 -3.498 -14.078 1.979 1.00 0.00 N ATOM 658 CA GLY B 45 -4.637 -13.501 1.210 1.00 0.00 C ATOM 659 C GLY B 45 -4.148 -12.283 0.423 1.00 0.00 C ATOM 660 O GLY B 45 -3.007 -11.879 0.535 1.00 0.00 O ATOM 0 H GLY B 45 -3.113 -14.945 1.604 1.00 0.00 H new ATOM 0 HA2 GLY B 45 -5.047 -14.247 0.530 1.00 0.00 H new ATOM 0 HA3 GLY B 45 -5.440 -13.212 1.888 1.00 0.00 H new ATOM 664 N PHE B 46 -4.997 -11.695 -0.377 1.00 0.00 N ATOM 665 CA PHE B 46 -4.572 -10.510 -1.171 1.00 0.00 C ATOM 666 C PHE B 46 -4.593 -9.253 -0.289 1.00 0.00 C ATOM 667 O PHE B 46 -3.685 -9.021 0.484 1.00 0.00 O ATOM 668 CB PHE B 46 -5.510 -10.346 -2.359 1.00 0.00 C ATOM 669 CG PHE B 46 -4.845 -10.997 -3.611 1.00 0.00 C ATOM 670 CD1 PHE B 46 -4.009 -12.146 -3.483 1.00 0.00 C ATOM 671 CD2 PHE B 46 -5.046 -10.465 -4.910 1.00 0.00 C ATOM 672 CE1 PHE B 46 -3.415 -12.721 -4.613 1.00 0.00 C ATOM 673 CE2 PHE B 46 -4.442 -11.057 -6.026 1.00 0.00 C ATOM 674 CZ PHE B 46 -3.631 -12.180 -5.877 1.00 0.00 C ATOM 0 H PHE B 46 -5.965 -11.985 -0.514 1.00 0.00 H new ATOM 0 HA PHE B 46 -3.555 -10.655 -1.535 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -6.470 -10.819 -2.151 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -5.708 -9.290 -2.542 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -3.833 -12.575 -2.508 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -5.671 -9.594 -5.040 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -2.784 -13.591 -4.503 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -4.606 -10.640 -7.009 1.00 0.00 H new ATOM 0 HZ PHE B 46 -3.170 -12.631 -6.743 1.00 0.00 H new ATOM 684 N TYR B 47 -5.615 -8.441 -0.387 1.00 0.00 N ATOM 685 CA TYR B 47 -5.669 -7.214 0.457 1.00 0.00 C ATOM 686 C TYR B 47 -6.720 -7.408 1.553 1.00 0.00 C ATOM 687 O TYR B 47 -6.465 -8.044 2.556 1.00 0.00 O ATOM 688 CB TYR B 47 -6.009 -5.986 -0.409 1.00 0.00 C ATOM 689 CG TYR B 47 -6.700 -6.449 -1.735 1.00 0.00 C ATOM 690 CD1 TYR B 47 -5.931 -6.970 -2.813 1.00 0.00 C ATOM 691 CD2 TYR B 47 -8.112 -6.375 -1.902 1.00 0.00 C ATOM 692 CE1 TYR B 47 -6.554 -7.391 -3.994 1.00 0.00 C ATOM 693 CE2 TYR B 47 -8.712 -6.803 -3.094 1.00 0.00 C ATOM 694 CZ TYR B 47 -7.936 -7.306 -4.135 1.00 0.00 C ATOM 695 OH TYR B 47 -8.538 -7.725 -5.304 1.00 0.00 O ATOM 0 H TYR B 47 -6.410 -8.575 -1.012 1.00 0.00 H new ATOM 0 HA TYR B 47 -4.696 -7.043 0.918 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -6.668 -5.313 0.140 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -5.101 -5.427 -0.637 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -4.857 -7.041 -2.719 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -8.726 -5.986 -1.103 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -5.957 -7.785 -4.803 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -9.784 -6.742 -3.206 1.00 0.00 H new ATOM 0 HH TYR B 47 -9.507 -7.598 -5.236 1.00 0.00 H new