USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 251 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 ASP N :NH3+ 168:sc= 0.0271 (180deg=0.0179) USER MOD Single : A 3 ASN : amide:sc= -0.431 K(o=-0.43,f=-3.3!) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0204 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -1.43 K(o=-1.4,f=-0.47) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.147 K(o=-0.15,f=-2.2!) USER MOD Single : A 24 GLN : amide:sc= -0.766 K(o=-0.77,f=-6.1!) USER MOD Single : A 28 MET CE :methyl -144:sc= -2.68 (180deg=-5.74!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -9.382 15.560 3.163 1.00 0.00 N ATOM 2 CA ASP A 1 -8.434 15.796 2.080 1.00 0.00 C ATOM 3 C ASP A 1 -8.446 14.639 1.085 1.00 0.00 C ATOM 4 O ASP A 1 -7.613 13.736 1.160 1.00 0.00 O ATOM 5 CB ASP A 1 -7.024 15.984 2.643 1.00 0.00 C ATOM 6 CG ASP A 1 -6.778 17.400 3.126 1.00 0.00 C ATOM 7 OD1 ASP A 1 -7.669 17.960 3.800 1.00 0.00 O ATOM 8 OD2 ASP A 1 -5.696 17.949 2.831 1.00 0.00 O ATOM 0 H1 ASP A 1 -9.216 16.247 3.926 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.352 15.668 2.805 1.00 0.00 H new ATOM 0 H3 ASP A 1 -9.255 14.596 3.532 1.00 0.00 H new ATOM 0 HA ASP A 1 -8.735 16.704 1.558 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.870 15.290 3.469 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -6.293 15.733 1.875 1.00 0.00 H new ATOM 13 N VAL A 2 -9.395 14.674 0.156 1.00 0.00 N ATOM 14 CA VAL A 2 -9.513 13.629 -0.853 1.00 0.00 C ATOM 15 C VAL A 2 -8.372 13.707 -1.862 1.00 0.00 C ATOM 16 O VAL A 2 -8.012 14.789 -2.326 1.00 0.00 O ATOM 17 CB VAL A 2 -10.858 13.719 -1.603 1.00 0.00 C ATOM 18 CG1 VAL A 2 -10.978 15.047 -2.337 1.00 0.00 C ATOM 19 CG2 VAL A 2 -11.014 12.552 -2.567 1.00 0.00 C ATOM 0 H VAL A 2 -10.093 15.414 0.081 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.464 12.675 -0.327 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.662 13.664 -0.870 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.934 15.089 -2.859 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.920 15.866 -1.620 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.166 15.139 -3.059 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.969 12.634 -3.086 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.203 12.570 -3.295 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.982 11.615 -2.012 1.00 0.00 H new ATOM 29 N ASN A 3 -7.807 12.552 -2.199 1.00 0.00 N ATOM 30 CA ASN A 3 -6.707 12.489 -3.154 1.00 0.00 C ATOM 31 C ASN A 3 -6.701 11.152 -3.888 1.00 0.00 C ATOM 32 O ASN A 3 -6.792 11.107 -5.115 1.00 0.00 O ATOM 33 CB ASN A 3 -5.371 12.699 -2.439 1.00 0.00 C ATOM 34 CG ASN A 3 -4.950 14.155 -2.415 1.00 0.00 C ATOM 35 OD1 ASN A 3 -5.486 14.980 -3.154 1.00 0.00 O ATOM 36 ND2 ASN A 3 -3.986 14.477 -1.561 1.00 0.00 N ATOM 0 H ASN A 3 -8.093 11.647 -1.825 1.00 0.00 H new ATOM 0 HA ASN A 3 -6.847 13.284 -3.886 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.447 12.329 -1.417 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -4.600 12.109 -2.935 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -3.661 15.442 -1.499 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -3.570 13.760 -0.967 1.00 0.00 H new ATOM 43 N GLU A 4 -6.594 10.066 -3.130 1.00 0.00 N ATOM 44 CA GLU A 4 -6.577 8.728 -3.711 1.00 0.00 C ATOM 45 C GLU A 4 -7.196 7.711 -2.756 1.00 0.00 C ATOM 46 O GLU A 4 -6.840 6.532 -2.775 1.00 0.00 O ATOM 47 CB GLU A 4 -5.143 8.319 -4.058 1.00 0.00 C ATOM 48 CG GLU A 4 -4.844 8.360 -5.547 1.00 0.00 C ATOM 49 CD GLU A 4 -3.397 8.700 -5.842 1.00 0.00 C ATOM 50 OE1 GLU A 4 -2.550 7.784 -5.793 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.110 9.883 -6.123 1.00 0.00 O ATOM 0 H GLU A 4 -6.518 10.086 -2.113 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.172 8.747 -4.624 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.449 8.980 -3.538 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.961 7.310 -3.687 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.083 7.393 -5.989 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.491 9.097 -6.024 1.00 0.00 H new ATOM 58 N CYS A 5 -8.124 8.173 -1.923 1.00 0.00 N ATOM 59 CA CYS A 5 -8.791 7.300 -0.964 1.00 0.00 C ATOM 60 C CYS A 5 -10.259 7.101 -1.332 1.00 0.00 C ATOM 61 O CYS A 5 -11.083 6.770 -0.478 1.00 0.00 O ATOM 62 CB CYS A 5 -8.681 7.879 0.447 1.00 0.00 C ATOM 63 SG CYS A 5 -7.039 7.672 1.209 1.00 0.00 S ATOM 0 H CYS A 5 -8.430 9.145 -1.893 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.296 6.330 -0.992 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -8.922 8.941 0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.428 7.403 1.083 1.00 0.00 H new ATOM 68 N ILE A 6 -10.582 7.302 -2.606 1.00 0.00 N ATOM 69 CA ILE A 6 -11.951 7.141 -3.083 1.00 0.00 C ATOM 70 C ILE A 6 -12.089 5.884 -3.935 1.00 0.00 C ATOM 71 O ILE A 6 -13.141 5.245 -3.953 1.00 0.00 O ATOM 72 CB ILE A 6 -12.406 8.365 -3.903 1.00 0.00 C ATOM 73 CG1 ILE A 6 -13.886 8.242 -4.268 1.00 0.00 C ATOM 74 CG2 ILE A 6 -11.555 8.516 -5.157 1.00 0.00 C ATOM 75 CD1 ILE A 6 -14.454 9.485 -4.918 1.00 0.00 C ATOM 0 H ILE A 6 -9.914 7.577 -3.326 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.588 7.049 -2.203 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.275 9.258 -3.292 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.016 7.397 -4.944 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.457 8.020 -3.366 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.891 9.385 -5.722 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.511 8.649 -4.874 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.653 7.622 -5.773 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -15.507 9.326 -5.149 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -14.356 10.329 -4.236 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -13.908 9.696 -5.838 1.00 0.00 H new ATOM 87 N SER A 7 -11.016 5.533 -4.636 1.00 0.00 N ATOM 88 CA SER A 7 -11.011 4.351 -5.490 1.00 0.00 C ATOM 89 C SER A 7 -10.172 3.234 -4.873 1.00 0.00 C ATOM 90 O SER A 7 -10.347 2.061 -5.198 1.00 0.00 O ATOM 91 CB SER A 7 -10.473 4.701 -6.878 1.00 0.00 C ATOM 92 OG SER A 7 -9.578 5.798 -6.816 1.00 0.00 O ATOM 0 H SER A 7 -10.137 6.051 -4.629 1.00 0.00 H new ATOM 0 HA SER A 7 -12.038 3.999 -5.584 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.964 3.836 -7.303 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.302 4.941 -7.543 1.00 0.00 H new ATOM 0 HG SER A 7 -9.247 6.001 -7.716 1.00 0.00 H new ATOM 98 N ASN A 8 -9.259 3.609 -3.978 1.00 0.00 N ATOM 99 CA ASN A 8 -8.393 2.640 -3.314 1.00 0.00 C ATOM 100 C ASN A 8 -7.442 1.982 -4.313 1.00 0.00 C ATOM 101 O ASN A 8 -7.854 1.137 -5.108 1.00 0.00 O ATOM 102 CB ASN A 8 -9.232 1.570 -2.607 1.00 0.00 C ATOM 103 CG ASN A 8 -9.326 1.806 -1.111 1.00 0.00 C ATOM 104 OD1 ASN A 8 -10.018 2.716 -0.657 1.00 0.00 O ATOM 105 ND2 ASN A 8 -8.628 0.982 -0.337 1.00 0.00 N ATOM 0 H ASN A 8 -9.101 4.577 -3.697 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.799 3.173 -2.572 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.235 1.557 -3.034 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.795 0.589 -2.791 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.653 1.091 0.677 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.067 0.241 -0.757 1.00 0.00 H new ATOM 112 N PRO A 9 -6.150 2.360 -4.286 1.00 0.00 N ATOM 113 CA PRO A 9 -5.143 1.797 -5.191 1.00 0.00 C ATOM 114 C PRO A 9 -4.727 0.388 -4.784 1.00 0.00 C ATOM 115 O PRO A 9 -4.279 -0.403 -5.614 1.00 0.00 O ATOM 116 CB PRO A 9 -3.966 2.759 -5.039 1.00 0.00 C ATOM 117 CG PRO A 9 -4.088 3.262 -3.646 1.00 0.00 C ATOM 118 CD PRO A 9 -5.564 3.358 -3.369 1.00 0.00 C ATOM 0 HA PRO A 9 -5.513 1.704 -6.212 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.014 2.253 -5.198 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.020 3.572 -5.763 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.602 2.586 -2.943 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.606 4.234 -3.538 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.793 3.130 -2.328 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.946 4.359 -3.568 1.00 0.00 H new ATOM 126 N CYS A 10 -4.877 0.083 -3.497 1.00 0.00 N ATOM 127 CA CYS A 10 -4.515 -1.232 -2.973 1.00 0.00 C ATOM 128 C CYS A 10 -5.159 -2.341 -3.802 1.00 0.00 C ATOM 129 O CYS A 10 -6.067 -2.090 -4.594 1.00 0.00 O ATOM 130 CB CYS A 10 -4.939 -1.365 -1.506 1.00 0.00 C ATOM 131 SG CYS A 10 -4.601 0.104 -0.476 1.00 0.00 S ATOM 0 H CYS A 10 -5.246 0.728 -2.798 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.431 -1.332 -3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.007 -1.579 -1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.426 -2.223 -1.070 1.00 0.00 H new ATOM 136 N GLN A 11 -4.681 -3.567 -3.617 1.00 0.00 N ATOM 137 CA GLN A 11 -5.207 -4.713 -4.353 1.00 0.00 C ATOM 138 C GLN A 11 -6.170 -5.521 -3.494 1.00 0.00 C ATOM 139 O GLN A 11 -7.321 -5.745 -3.868 1.00 0.00 O ATOM 140 CB GLN A 11 -4.065 -5.611 -4.825 1.00 0.00 C ATOM 141 CG GLN A 11 -4.252 -6.145 -6.236 1.00 0.00 C ATOM 142 CD GLN A 11 -5.171 -7.349 -6.287 1.00 0.00 C ATOM 143 OE1 GLN A 11 -6.362 -7.225 -6.569 1.00 0.00 O ATOM 144 NE2 GLN A 11 -4.619 -8.527 -6.012 1.00 0.00 N ATOM 0 H GLN A 11 -3.931 -3.793 -2.964 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.749 -4.333 -5.219 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.131 -5.051 -4.779 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.967 -6.451 -4.138 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.658 -5.356 -6.868 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.281 -6.416 -6.649 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.627 -8.584 -5.783 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.188 -9.373 -6.030 1.00 0.00 H new ATOM 153 N ASN A 12 -5.683 -5.963 -2.344 1.00 0.00 N ATOM 154 CA ASN A 12 -6.486 -6.758 -1.425 1.00 0.00 C ATOM 155 C ASN A 12 -7.233 -5.854 -0.442 1.00 0.00 C ATOM 156 O ASN A 12 -7.684 -4.770 -0.813 1.00 0.00 O ATOM 157 CB ASN A 12 -5.588 -7.754 -0.682 1.00 0.00 C ATOM 158 CG ASN A 12 -4.677 -8.521 -1.619 1.00 0.00 C ATOM 159 OD1 ASN A 12 -5.129 -9.102 -2.606 1.00 0.00 O ATOM 160 ND2 ASN A 12 -3.385 -8.527 -1.315 1.00 0.00 N ATOM 0 H ASN A 12 -4.731 -5.784 -2.023 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.230 -7.316 -1.994 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.984 -7.218 0.050 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -6.210 -8.457 -0.128 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.724 -9.027 -1.909 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.054 -8.032 -0.487 1.00 0.00 H new ATOM 167 N ASP A 13 -7.368 -6.297 0.805 1.00 0.00 N ATOM 168 CA ASP A 13 -8.068 -5.514 1.818 1.00 0.00 C ATOM 169 C ASP A 13 -7.103 -4.584 2.549 1.00 0.00 C ATOM 170 O ASP A 13 -6.945 -4.668 3.768 1.00 0.00 O ATOM 171 CB ASP A 13 -8.763 -6.441 2.818 1.00 0.00 C ATOM 172 CG ASP A 13 -10.049 -7.026 2.267 1.00 0.00 C ATOM 173 OD1 ASP A 13 -10.124 -7.241 1.039 1.00 0.00 O ATOM 174 OD2 ASP A 13 -10.981 -7.267 3.063 1.00 0.00 O ATOM 0 H ASP A 13 -7.004 -7.190 1.137 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.820 -4.904 1.317 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.086 -7.251 3.090 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.981 -5.888 3.731 1.00 0.00 H new ATOM 179 N ALA A 14 -6.463 -3.699 1.795 1.00 0.00 N ATOM 180 CA ALA A 14 -5.516 -2.750 2.367 1.00 0.00 C ATOM 181 C ALA A 14 -6.094 -1.338 2.373 1.00 0.00 C ATOM 182 O ALA A 14 -6.917 -0.990 1.528 1.00 0.00 O ATOM 183 CB ALA A 14 -4.204 -2.786 1.598 1.00 0.00 C ATOM 0 H ALA A 14 -6.583 -3.619 0.785 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.324 -3.040 3.400 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.506 -2.072 2.036 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.779 -3.788 1.650 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.386 -2.523 0.556 1.00 0.00 H new ATOM 189 N THR A 15 -5.657 -0.529 3.334 1.00 0.00 N ATOM 190 CA THR A 15 -6.133 0.845 3.449 1.00 0.00 C ATOM 191 C THR A 15 -5.175 1.815 2.765 1.00 0.00 C ATOM 192 O THR A 15 -4.049 1.454 2.420 1.00 0.00 O ATOM 193 CB THR A 15 -6.297 1.227 4.922 1.00 0.00 C ATOM 194 OG1 THR A 15 -6.765 0.124 5.677 1.00 0.00 O ATOM 195 CG2 THR A 15 -7.261 2.373 5.137 1.00 0.00 C ATOM 0 H THR A 15 -4.976 -0.801 4.043 1.00 0.00 H new ATOM 0 HA THR A 15 -7.101 0.909 2.952 1.00 0.00 H new ATOM 0 HB THR A 15 -5.306 1.539 5.253 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.862 0.388 6.616 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.332 2.594 6.202 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.902 3.255 4.607 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.245 2.097 4.757 1.00 0.00 H new ATOM 203 N CYS A 16 -5.631 3.048 2.574 1.00 0.00 N ATOM 204 CA CYS A 16 -4.818 4.074 1.931 1.00 0.00 C ATOM 205 C CYS A 16 -4.103 4.930 2.972 1.00 0.00 C ATOM 206 O CYS A 16 -4.530 5.008 4.123 1.00 0.00 O ATOM 207 CB CYS A 16 -5.690 4.960 1.039 1.00 0.00 C ATOM 208 SG CYS A 16 -7.068 5.768 1.913 1.00 0.00 S ATOM 0 H CYS A 16 -6.560 3.362 2.855 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.068 3.577 1.316 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.063 5.727 0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.094 4.355 0.228 1.00 0.00 H new ATOM 213 N LEU A 17 -3.012 5.568 2.560 1.00 0.00 N ATOM 214 CA LEU A 17 -2.240 6.417 3.459 1.00 0.00 C ATOM 215 C LEU A 17 -1.579 7.562 2.698 1.00 0.00 C ATOM 216 O LEU A 17 -0.436 7.448 2.253 1.00 0.00 O ATOM 217 CB LEU A 17 -1.174 5.593 4.184 1.00 0.00 C ATOM 218 CG LEU A 17 -0.693 6.181 5.513 1.00 0.00 C ATOM 219 CD1 LEU A 17 -1.428 5.540 6.680 1.00 0.00 C ATOM 220 CD2 LEU A 17 0.810 5.999 5.664 1.00 0.00 C ATOM 0 H LEU A 17 -2.643 5.513 1.611 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.926 6.840 4.192 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.571 4.595 4.368 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.315 5.477 3.523 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.913 7.249 5.515 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.072 5.971 7.615 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.498 5.722 6.580 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.242 4.466 6.682 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.134 6.423 6.614 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.052 4.937 5.639 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.322 6.507 4.847 1.00 0.00 H new ATOM 232 N ASP A 18 -2.305 8.667 2.551 1.00 0.00 N ATOM 233 CA ASP A 18 -1.789 9.833 1.845 1.00 0.00 C ATOM 234 C ASP A 18 -1.775 11.057 2.754 1.00 0.00 C ATOM 235 O ASP A 18 -2.715 11.287 3.515 1.00 0.00 O ATOM 236 CB ASP A 18 -2.632 10.118 0.601 1.00 0.00 C ATOM 237 CG ASP A 18 -1.831 10.787 -0.499 1.00 0.00 C ATOM 238 OD1 ASP A 18 -1.161 11.800 -0.213 1.00 0.00 O ATOM 239 OD2 ASP A 18 -1.876 10.297 -1.647 1.00 0.00 O ATOM 0 H ASP A 18 -3.252 8.778 2.912 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.765 9.617 1.540 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.049 9.183 0.226 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.473 10.756 0.874 1.00 0.00 H new ATOM 244 N GLN A 19 -0.703 11.840 2.671 1.00 0.00 N ATOM 245 CA GLN A 19 -0.569 13.041 3.487 1.00 0.00 C ATOM 246 C GLN A 19 -0.365 14.275 2.614 1.00 0.00 C ATOM 247 O GLN A 19 -1.298 15.042 2.380 1.00 0.00 O ATOM 248 CB GLN A 19 0.600 12.890 4.465 1.00 0.00 C ATOM 249 CG GLN A 19 0.298 11.972 5.638 1.00 0.00 C ATOM 250 CD GLN A 19 0.440 10.505 5.283 1.00 0.00 C ATOM 251 OE1 GLN A 19 -0.535 9.755 5.286 1.00 0.00 O ATOM 252 NE2 GLN A 19 1.664 10.086 4.975 1.00 0.00 N ATOM 0 H GLN A 19 0.085 11.664 2.047 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.492 13.171 4.053 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.466 12.505 3.926 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.874 13.874 4.846 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.971 12.209 6.462 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.716 12.160 5.990 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.445 10.742 4.985 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.822 9.109 4.729 1.00 0.00 H new ATOM 261 N ILE A 20 0.862 14.460 2.135 1.00 0.00 N ATOM 262 CA ILE A 20 1.186 15.602 1.287 1.00 0.00 C ATOM 263 C ILE A 20 2.306 15.264 0.310 1.00 0.00 C ATOM 264 O ILE A 20 3.092 16.131 -0.073 1.00 0.00 O ATOM 265 CB ILE A 20 1.604 16.825 2.127 1.00 0.00 C ATOM 266 CG1 ILE A 20 2.764 16.461 3.057 1.00 0.00 C ATOM 267 CG2 ILE A 20 0.420 17.348 2.926 1.00 0.00 C ATOM 268 CD1 ILE A 20 3.788 17.566 3.207 1.00 0.00 C ATOM 0 H ILE A 20 1.647 13.835 2.319 1.00 0.00 H new ATOM 0 HA ILE A 20 0.283 15.845 0.728 1.00 0.00 H new ATOM 0 HB ILE A 20 1.939 17.613 1.453 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.366 16.210 4.040 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.258 15.568 2.675 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.731 18.212 3.514 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.378 17.642 2.244 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.058 16.566 3.593 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.581 17.239 3.880 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.214 17.802 2.232 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.308 18.454 3.618 1.00 0.00 H new ATOM 280 N GLY A 21 2.376 13.998 -0.090 1.00 0.00 N ATOM 281 CA GLY A 21 3.404 13.571 -1.021 1.00 0.00 C ATOM 282 C GLY A 21 3.674 12.081 -0.947 1.00 0.00 C ATOM 283 O GLY A 21 3.912 11.435 -1.968 1.00 0.00 O ATOM 0 H GLY A 21 1.740 13.261 0.214 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.102 13.832 -2.035 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.326 14.114 -0.813 1.00 0.00 H new ATOM 287 N GLU A 22 3.639 11.534 0.264 1.00 0.00 N ATOM 288 CA GLU A 22 3.882 10.110 0.466 1.00 0.00 C ATOM 289 C GLU A 22 2.582 9.317 0.382 1.00 0.00 C ATOM 290 O GLU A 22 1.573 9.695 0.977 1.00 0.00 O ATOM 291 CB GLU A 22 4.549 9.872 1.822 1.00 0.00 C ATOM 292 CG GLU A 22 4.978 8.431 2.046 1.00 0.00 C ATOM 293 CD GLU A 22 6.423 8.185 1.661 1.00 0.00 C ATOM 294 OE1 GLU A 22 6.974 8.987 0.876 1.00 0.00 O ATOM 295 OE2 GLU A 22 7.006 7.192 2.144 1.00 0.00 O ATOM 0 H GLU A 22 3.445 12.055 1.119 1.00 0.00 H new ATOM 0 HA GLU A 22 4.548 9.766 -0.326 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.422 10.519 1.906 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.858 10.164 2.613 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.837 8.173 3.096 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.334 7.770 1.466 1.00 0.00 H new ATOM 302 N PHE A 23 2.614 8.214 -0.361 1.00 0.00 N ATOM 303 CA PHE A 23 1.437 7.368 -0.520 1.00 0.00 C ATOM 304 C PHE A 23 1.803 5.896 -0.388 1.00 0.00 C ATOM 305 O PHE A 23 2.672 5.396 -1.101 1.00 0.00 O ATOM 306 CB PHE A 23 0.781 7.618 -1.879 1.00 0.00 C ATOM 307 CG PHE A 23 -0.625 7.089 -1.994 1.00 0.00 C ATOM 308 CD1 PHE A 23 -1.414 6.891 -0.867 1.00 0.00 C ATOM 309 CD2 PHE A 23 -1.165 6.802 -3.238 1.00 0.00 C ATOM 310 CE1 PHE A 23 -2.705 6.417 -0.981 1.00 0.00 C ATOM 311 CE2 PHE A 23 -2.457 6.331 -3.356 1.00 0.00 C ATOM 312 CZ PHE A 23 -3.228 6.138 -2.227 1.00 0.00 C ATOM 0 H PHE A 23 3.441 7.887 -0.861 1.00 0.00 H new ATOM 0 HA PHE A 23 0.731 7.623 0.270 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.770 8.691 -2.073 1.00 0.00 H new ATOM 0 HB3 PHE A 23 1.394 7.160 -2.655 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.011 7.111 0.111 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.568 6.949 -4.126 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.305 6.265 -0.096 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.865 6.113 -4.332 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.239 5.769 -2.319 1.00 0.00 H new ATOM 322 N GLN A 24 1.136 5.205 0.530 1.00 0.00 N ATOM 323 CA GLN A 24 1.397 3.790 0.750 1.00 0.00 C ATOM 324 C GLN A 24 0.145 3.066 1.236 1.00 0.00 C ATOM 325 O GLN A 24 -0.623 3.599 2.037 1.00 0.00 O ATOM 326 CB GLN A 24 2.528 3.612 1.765 1.00 0.00 C ATOM 327 CG GLN A 24 2.963 2.167 1.945 1.00 0.00 C ATOM 328 CD GLN A 24 3.507 1.558 0.668 1.00 0.00 C ATOM 329 OE1 GLN A 24 2.779 1.387 -0.311 1.00 0.00 O ATOM 330 NE2 GLN A 24 4.793 1.227 0.670 1.00 0.00 N ATOM 0 H GLN A 24 0.413 5.601 1.131 1.00 0.00 H new ATOM 0 HA GLN A 24 1.696 3.353 -0.203 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.386 4.204 1.447 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.206 4.008 2.728 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.726 2.115 2.721 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.115 1.577 2.292 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.359 1.386 1.503 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.214 0.813 -0.162 1.00 0.00 H new ATOM 339 N CYS A 25 -0.045 1.847 0.748 1.00 0.00 N ATOM 340 CA CYS A 25 -1.195 1.033 1.130 1.00 0.00 C ATOM 341 C CYS A 25 -0.878 0.197 2.367 1.00 0.00 C ATOM 342 O CYS A 25 0.189 -0.411 2.458 1.00 0.00 O ATOM 343 CB CYS A 25 -1.600 0.105 -0.019 1.00 0.00 C ATOM 344 SG CYS A 25 -2.826 0.810 -1.167 1.00 0.00 S ATOM 0 H CYS A 25 0.585 1.397 0.084 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.021 1.707 1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.707 -0.165 -0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.003 -0.817 0.401 1.00 0.00 H new ATOM 349 N ILE A 26 -1.812 0.163 3.312 1.00 0.00 N ATOM 350 CA ILE A 26 -1.632 -0.609 4.536 1.00 0.00 C ATOM 351 C ILE A 26 -2.296 -1.974 4.411 1.00 0.00 C ATOM 352 O ILE A 26 -3.492 -2.067 4.137 1.00 0.00 O ATOM 353 CB ILE A 26 -2.215 0.124 5.760 1.00 0.00 C ATOM 354 CG1 ILE A 26 -1.723 1.570 5.800 1.00 0.00 C ATOM 355 CG2 ILE A 26 -1.840 -0.606 7.042 1.00 0.00 C ATOM 356 CD1 ILE A 26 -0.215 1.695 5.829 1.00 0.00 C ATOM 0 H ILE A 26 -2.700 0.661 3.254 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.559 -0.733 4.682 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.302 0.134 5.675 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.107 2.100 4.928 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.137 2.062 6.680 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.259 -0.077 7.898 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.238 -1.620 7.013 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.755 -0.644 7.135 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.062 2.749 5.857 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.175 1.194 6.715 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.206 1.233 4.936 1.00 0.00 H new ATOM 368 N CYS A 27 -1.515 -3.032 4.601 1.00 0.00 N ATOM 369 CA CYS A 27 -2.035 -4.390 4.494 1.00 0.00 C ATOM 370 C CYS A 27 -1.714 -5.212 5.741 1.00 0.00 C ATOM 371 O CYS A 27 -1.346 -4.665 6.780 1.00 0.00 O ATOM 372 CB CYS A 27 -1.462 -5.065 3.246 1.00 0.00 C ATOM 373 SG CYS A 27 0.347 -4.921 3.086 1.00 0.00 S ATOM 0 H CYS A 27 -0.522 -2.976 4.829 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.120 -4.335 4.409 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.732 -6.121 3.261 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.930 -4.629 2.363 1.00 0.00 H new ATOM 378 N MET A 28 -1.870 -6.530 5.631 1.00 0.00 N ATOM 379 CA MET A 28 -1.613 -7.434 6.745 1.00 0.00 C ATOM 380 C MET A 28 -0.156 -7.898 6.760 1.00 0.00 C ATOM 381 O MET A 28 0.399 -8.243 5.717 1.00 0.00 O ATOM 382 CB MET A 28 -2.538 -8.652 6.642 1.00 0.00 C ATOM 383 CG MET A 28 -2.436 -9.601 7.825 1.00 0.00 C ATOM 384 SD MET A 28 -2.082 -11.299 7.334 1.00 0.00 S ATOM 385 CE MET A 28 -0.634 -11.635 8.336 1.00 0.00 C ATOM 0 H MET A 28 -2.175 -6.995 4.776 1.00 0.00 H new ATOM 0 HA MET A 28 -1.808 -6.895 7.672 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.568 -8.308 6.552 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.304 -9.198 5.728 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.653 -9.252 8.498 1.00 0.00 H new ATOM 0 HG3 MET A 28 -3.371 -9.577 8.385 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.056 -12.268 7.778 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.141 -10.696 8.589 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.935 -12.145 9.251 1.00 0.00 H new ATOM 395 N PRO A 29 0.484 -7.923 7.948 1.00 0.00 N ATOM 396 CA PRO A 29 1.876 -8.357 8.095 1.00 0.00 C ATOM 397 C PRO A 29 2.190 -9.594 7.259 1.00 0.00 C ATOM 398 O PRO A 29 1.819 -10.711 7.619 1.00 0.00 O ATOM 399 CB PRO A 29 2.002 -8.678 9.597 1.00 0.00 C ATOM 400 CG PRO A 29 0.642 -8.460 10.184 1.00 0.00 C ATOM 401 CD PRO A 29 -0.082 -7.543 9.244 1.00 0.00 C ATOM 0 HA PRO A 29 2.575 -7.594 7.751 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.332 -9.706 9.749 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.740 -8.032 10.073 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.110 -9.405 10.292 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.714 -8.019 11.178 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.161 -7.694 9.278 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.100 -6.494 9.477 1.00 0.00 H new ATOM 409 N GLY A 30 2.869 -9.384 6.138 1.00 0.00 N ATOM 410 CA GLY A 30 3.214 -10.485 5.259 1.00 0.00 C ATOM 411 C GLY A 30 2.928 -10.166 3.805 1.00 0.00 C ATOM 412 O GLY A 30 3.492 -10.785 2.902 1.00 0.00 O ATOM 0 H GLY A 30 3.188 -8.468 5.821 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.271 -10.724 5.376 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.652 -11.372 5.552 1.00 0.00 H new ATOM 416 N TYR A 31 2.052 -9.192 3.580 1.00 0.00 N ATOM 417 CA TYR A 31 1.689 -8.780 2.231 1.00 0.00 C ATOM 418 C TYR A 31 2.623 -7.674 1.747 1.00 0.00 C ATOM 419 O TYR A 31 2.610 -6.564 2.278 1.00 0.00 O ATOM 420 CB TYR A 31 0.237 -8.292 2.203 1.00 0.00 C ATOM 421 CG TYR A 31 -0.782 -9.385 2.451 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.747 -10.152 3.609 1.00 0.00 C ATOM 423 CD2 TYR A 31 -1.784 -9.646 1.524 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.677 -11.149 3.835 1.00 0.00 C ATOM 425 CE2 TYR A 31 -2.718 -10.641 1.742 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.660 -11.389 2.898 1.00 0.00 C ATOM 427 OH TYR A 31 -3.588 -12.381 3.119 1.00 0.00 O ATOM 0 H TYR A 31 1.579 -8.672 4.319 1.00 0.00 H new ATOM 0 HA TYR A 31 1.787 -9.637 1.565 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.111 -7.514 2.955 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.036 -7.834 1.234 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.021 -9.966 4.346 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.834 -9.061 0.617 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.634 -11.737 4.740 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.489 -10.831 1.010 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.211 -12.420 2.364 1.00 0.00 H new ATOM 437 N GLU A 32 3.441 -7.985 0.745 1.00 0.00 N ATOM 438 CA GLU A 32 4.389 -7.016 0.205 1.00 0.00 C ATOM 439 C GLU A 32 3.925 -6.483 -1.148 1.00 0.00 C ATOM 440 O GLU A 32 2.770 -6.657 -1.533 1.00 0.00 O ATOM 441 CB GLU A 32 5.775 -7.651 0.073 1.00 0.00 C ATOM 442 CG GLU A 32 6.180 -8.486 1.276 1.00 0.00 C ATOM 443 CD GLU A 32 7.510 -9.185 1.080 1.00 0.00 C ATOM 444 OE1 GLU A 32 8.497 -8.500 0.739 1.00 0.00 O ATOM 445 OE2 GLU A 32 7.566 -10.419 1.269 1.00 0.00 O ATOM 0 H GLU A 32 3.466 -8.898 0.292 1.00 0.00 H new ATOM 0 HA GLU A 32 4.444 -6.177 0.898 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.794 -8.279 -0.818 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.513 -6.863 -0.077 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.237 -7.845 2.156 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.408 -9.230 1.473 1.00 0.00 H new ATOM 452 N GLY A 33 4.836 -5.828 -1.864 1.00 0.00 N ATOM 453 CA GLY A 33 4.507 -5.275 -3.165 1.00 0.00 C ATOM 454 C GLY A 33 4.563 -3.759 -3.176 1.00 0.00 C ATOM 455 O GLY A 33 5.055 -3.143 -2.231 1.00 0.00 O ATOM 0 H GLY A 33 5.798 -5.671 -1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.199 -5.668 -3.910 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.508 -5.602 -3.454 1.00 0.00 H new ATOM 459 N VAL A 34 4.053 -3.156 -4.246 1.00 0.00 N ATOM 460 CA VAL A 34 4.046 -1.702 -4.368 1.00 0.00 C ATOM 461 C VAL A 34 2.771 -1.116 -3.777 1.00 0.00 C ATOM 462 O VAL A 34 2.766 0.007 -3.272 1.00 0.00 O ATOM 463 CB VAL A 34 4.170 -1.258 -5.839 1.00 0.00 C ATOM 464 CG1 VAL A 34 5.581 -1.497 -6.353 1.00 0.00 C ATOM 465 CG2 VAL A 34 3.147 -1.979 -6.703 1.00 0.00 C ATOM 0 H VAL A 34 3.641 -3.649 -5.038 1.00 0.00 H new ATOM 0 HA VAL A 34 4.909 -1.331 -3.815 1.00 0.00 H new ATOM 0 HB VAL A 34 3.967 -0.189 -5.895 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.648 -1.177 -7.393 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.289 -0.927 -5.751 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.819 -2.559 -6.284 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.250 -1.652 -7.738 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.314 -3.055 -6.644 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.143 -1.747 -6.348 1.00 0.00 H new ATOM 475 N TYR A 35 1.691 -1.887 -3.836 1.00 0.00 N ATOM 476 CA TYR A 35 0.407 -1.455 -3.300 1.00 0.00 C ATOM 477 C TYR A 35 -0.134 -2.470 -2.300 1.00 0.00 C ATOM 478 O TYR A 35 -1.345 -2.593 -2.118 1.00 0.00 O ATOM 479 CB TYR A 35 -0.603 -1.250 -4.430 1.00 0.00 C ATOM 480 CG TYR A 35 -0.611 0.155 -4.987 1.00 0.00 C ATOM 481 CD1 TYR A 35 -0.611 1.255 -4.141 1.00 0.00 C ATOM 482 CD2 TYR A 35 -0.623 0.380 -6.357 1.00 0.00 C ATOM 483 CE1 TYR A 35 -0.621 2.542 -4.643 1.00 0.00 C ATOM 484 CE2 TYR A 35 -0.633 1.665 -6.869 1.00 0.00 C ATOM 485 CZ TYR A 35 -0.632 2.742 -6.007 1.00 0.00 C ATOM 486 OH TYR A 35 -0.643 4.021 -6.512 1.00 0.00 O ATOM 0 H TYR A 35 1.680 -2.818 -4.252 1.00 0.00 H new ATOM 0 HA TYR A 35 0.560 -0.507 -2.784 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.381 -1.950 -5.236 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.600 -1.492 -4.063 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.603 1.102 -3.072 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.625 -0.462 -7.034 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.620 3.387 -3.970 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.642 1.824 -7.937 1.00 0.00 H new ATOM 0 HH TYR A 35 -0.649 3.986 -7.491 1.00 0.00 H new ATOM 496 N CYS A 36 0.772 -3.197 -1.653 1.00 0.00 N ATOM 497 CA CYS A 36 0.383 -4.202 -0.672 1.00 0.00 C ATOM 498 C CYS A 36 -0.470 -5.287 -1.320 1.00 0.00 C ATOM 499 O CYS A 36 -1.699 -5.214 -1.306 1.00 0.00 O ATOM 500 CB CYS A 36 -0.388 -3.548 0.476 1.00 0.00 C ATOM 501 SG CYS A 36 0.610 -3.246 1.970 1.00 0.00 S ATOM 0 H CYS A 36 1.779 -3.108 -1.791 1.00 0.00 H new ATOM 0 HA CYS A 36 1.288 -4.663 -0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.799 -2.600 0.129 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.233 -4.184 0.740 1.00 0.00 H new ATOM 506 N GLU A 37 0.187 -6.292 -1.889 1.00 0.00 N ATOM 507 CA GLU A 37 -0.518 -7.388 -2.543 1.00 0.00 C ATOM 508 C GLU A 37 0.454 -8.474 -2.995 1.00 0.00 C ATOM 509 O GLU A 37 0.327 -9.014 -4.094 1.00 0.00 O ATOM 510 CB GLU A 37 -1.311 -6.862 -3.742 1.00 0.00 C ATOM 511 CG GLU A 37 -0.520 -5.912 -4.631 1.00 0.00 C ATOM 512 CD GLU A 37 -0.051 -6.561 -5.920 1.00 0.00 C ATOM 513 OE1 GLU A 37 -0.333 -7.762 -6.120 1.00 0.00 O ATOM 514 OE2 GLU A 37 0.598 -5.868 -6.730 1.00 0.00 O ATOM 0 H GLU A 37 1.204 -6.370 -1.911 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.207 -7.827 -1.821 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.651 -7.707 -4.341 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.202 -6.349 -3.380 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.138 -5.047 -4.870 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.345 -5.543 -4.080 1.00 0.00 H new ATOM 521 N ILE A 38 1.423 -8.787 -2.143 1.00 0.00 N ATOM 522 CA ILE A 38 2.415 -9.808 -2.460 1.00 0.00 C ATOM 523 C ILE A 38 2.748 -10.653 -1.235 1.00 0.00 C ATOM 524 O ILE A 38 1.864 -11.008 -0.455 1.00 0.00 O ATOM 525 CB ILE A 38 3.712 -9.179 -3.004 1.00 0.00 C ATOM 526 CG1 ILE A 38 3.384 -8.110 -4.051 1.00 0.00 C ATOM 527 CG2 ILE A 38 4.618 -10.252 -3.592 1.00 0.00 C ATOM 528 CD1 ILE A 38 2.748 -8.669 -5.304 1.00 0.00 C ATOM 0 H ILE A 38 1.543 -8.350 -1.229 1.00 0.00 H new ATOM 0 HA ILE A 38 1.978 -10.446 -3.228 1.00 0.00 H new ATOM 0 HB ILE A 38 4.242 -8.702 -2.180 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.712 -7.374 -3.609 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.300 -7.584 -4.321 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.530 -9.790 -3.972 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.873 -10.977 -2.819 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.101 -10.758 -4.407 1.00 0.00 H new ATOM 0 HD11 ILE A 38 2.543 -7.857 -6.001 1.00 0.00 H new ATOM 0 HD12 ILE A 38 3.427 -9.384 -5.769 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.815 -9.170 -5.046 1.00 0.00 H new TER 540 ILE A 38