USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 278 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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -4.07! C(o=-4.1!,f=-4.6!) USER MOD Single : A 20 LYS NZ :NH3+ 171:sc=-0.000484 (180deg=-0.0609) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 156:sc= -0.101 (180deg=-0.69) USER MOD Single : A 34 ASN : amide:sc= 1.1 K(o=1.1,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.042 -1.749 5.246 1.00 0.00 N ATOM 11 CA ILE A 2 -5.297 -2.268 4.138 1.00 0.00 C ATOM 12 C ILE A 2 -5.149 -3.771 4.254 1.00 0.00 C ATOM 13 O ILE A 2 -4.860 -4.309 5.341 1.00 0.00 O ATOM 14 CB ILE A 2 -3.942 -1.557 3.985 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.143 -1.612 5.300 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.171 -0.126 3.539 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.898 -0.765 5.315 1.00 0.00 C ATOM 0 HA ILE A 2 -5.855 -2.064 3.224 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.351 -2.070 3.226 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.791 -1.295 6.117 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.864 -2.647 5.497 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.211 0.379 3.430 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.694 -0.122 2.582 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.773 0.395 4.283 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.401 -0.866 6.280 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.225 -1.094 4.523 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.166 0.279 5.153 1.00 0.00 H new ATOM 29 N THR A 3 -5.364 -4.430 3.166 1.00 0.00 N ATOM 30 CA THR A 3 -5.378 -5.862 3.106 1.00 0.00 C ATOM 31 C THR A 3 -4.750 -6.267 1.785 1.00 0.00 C ATOM 32 O THR A 3 -4.841 -5.518 0.811 1.00 0.00 O ATOM 33 CB THR A 3 -6.841 -6.360 3.122 1.00 0.00 C ATOM 34 OG1 THR A 3 -7.576 -5.685 4.162 1.00 0.00 O ATOM 35 CG2 THR A 3 -6.917 -7.862 3.368 1.00 0.00 C ATOM 0 H THR A 3 -5.540 -3.981 2.267 1.00 0.00 H new ATOM 0 HA THR A 3 -4.837 -6.286 3.952 1.00 0.00 H new ATOM 0 HB THR A 3 -7.274 -6.142 2.146 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.503 -6.003 4.167 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.960 -8.178 3.373 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.383 -8.388 2.577 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.463 -8.096 4.331 1.00 0.00 H new ATOM 43 N CYS A 4 -4.128 -7.407 1.740 1.00 0.00 N ATOM 44 CA CYS A 4 -3.499 -7.845 0.535 1.00 0.00 C ATOM 45 C CYS A 4 -4.215 -9.009 -0.094 1.00 0.00 C ATOM 46 O CYS A 4 -4.445 -10.055 0.545 1.00 0.00 O ATOM 47 CB CYS A 4 -2.066 -8.230 0.790 1.00 0.00 C ATOM 48 SG CYS A 4 -1.051 -6.904 1.474 1.00 0.00 S ATOM 0 H CYS A 4 -4.044 -8.050 2.527 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.540 -7.004 -0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.046 -9.077 1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.620 -8.567 -0.146 1.00 0.00 H new ATOM 53 N ASP A 5 -4.612 -8.807 -1.299 1.00 0.00 N ATOM 54 CA ASP A 5 -5.100 -9.851 -2.163 1.00 0.00 C ATOM 55 C ASP A 5 -4.100 -9.969 -3.276 1.00 0.00 C ATOM 56 O ASP A 5 -3.770 -11.062 -3.743 1.00 0.00 O ATOM 57 CB ASP A 5 -6.468 -9.512 -2.741 1.00 0.00 C ATOM 58 CG ASP A 5 -6.968 -10.580 -3.696 1.00 0.00 C ATOM 59 OD1 ASP A 5 -7.455 -11.630 -3.232 1.00 0.00 O ATOM 60 OD2 ASP A 5 -6.939 -10.378 -4.928 1.00 0.00 O ATOM 0 H ASP A 5 -4.611 -7.885 -1.736 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.215 -10.781 -1.605 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -7.184 -9.390 -1.928 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.413 -8.557 -3.263 1.00 0.00 H new ATOM 65 N LEU A 6 -3.585 -8.824 -3.658 1.00 0.00 N ATOM 66 CA LEU A 6 -2.598 -8.703 -4.657 1.00 0.00 C ATOM 67 C LEU A 6 -1.301 -8.274 -4.000 1.00 0.00 C ATOM 68 O LEU A 6 -1.294 -7.707 -2.909 1.00 0.00 O ATOM 69 CB LEU A 6 -3.030 -7.655 -5.683 1.00 0.00 C ATOM 70 CG LEU A 6 -4.356 -7.916 -6.401 1.00 0.00 C ATOM 71 CD1 LEU A 6 -4.687 -6.768 -7.319 1.00 0.00 C ATOM 72 CD2 LEU A 6 -4.300 -9.207 -7.192 1.00 0.00 C ATOM 0 H LEU A 6 -3.865 -7.930 -3.255 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.461 -9.657 -5.166 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.098 -6.691 -5.179 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.245 -7.568 -6.434 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.136 -8.008 -5.645 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.633 -6.967 -7.824 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.772 -5.850 -6.738 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.896 -6.656 -8.061 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.255 -9.369 -7.692 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.506 -9.143 -7.936 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.099 -10.039 -6.517 1.00 0.00 H new ATOM 84 N ILE A 7 -0.239 -8.553 -4.644 1.00 0.00 N ATOM 85 CA ILE A 7 1.071 -8.192 -4.193 1.00 0.00 C ATOM 86 C ILE A 7 1.631 -7.200 -5.190 1.00 0.00 C ATOM 87 O ILE A 7 1.670 -7.474 -6.383 1.00 0.00 O ATOM 88 CB ILE A 7 1.981 -9.447 -4.070 1.00 0.00 C ATOM 89 CG1 ILE A 7 1.348 -10.430 -3.067 1.00 0.00 C ATOM 90 CG2 ILE A 7 3.396 -9.059 -3.636 1.00 0.00 C ATOM 91 CD1 ILE A 7 2.121 -11.712 -2.858 1.00 0.00 C ATOM 0 H ILE A 7 -0.242 -9.056 -5.532 1.00 0.00 H new ATOM 0 HA ILE A 7 1.026 -7.744 -3.200 1.00 0.00 H new ATOM 0 HB ILE A 7 2.062 -9.928 -5.045 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.241 -9.927 -2.106 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.344 -10.680 -3.410 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.011 -9.955 -3.558 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.830 -8.384 -4.373 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.356 -8.561 -2.667 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.598 -12.339 -2.136 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.207 -12.244 -3.806 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.117 -11.479 -2.481 1.00 0.00 H new ATOM 103 N GLY A 8 1.970 -6.021 -4.720 1.00 0.00 N ATOM 104 CA GLY A 8 2.441 -4.962 -5.605 1.00 0.00 C ATOM 105 C GLY A 8 1.296 -4.243 -6.335 1.00 0.00 C ATOM 106 O GLY A 8 1.241 -3.019 -6.369 1.00 0.00 O ATOM 0 H GLY A 8 1.931 -5.765 -3.734 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.009 -4.235 -5.024 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.125 -5.386 -6.340 1.00 0.00 H new ATOM 110 N ASN A 9 0.335 -5.011 -6.826 1.00 0.00 N ATOM 111 CA ASN A 9 -0.790 -4.493 -7.636 1.00 0.00 C ATOM 112 C ASN A 9 -1.942 -4.141 -6.737 1.00 0.00 C ATOM 113 O ASN A 9 -3.062 -3.857 -7.175 1.00 0.00 O ATOM 114 CB ASN A 9 -1.254 -5.544 -8.656 1.00 0.00 C ATOM 115 CG ASN A 9 -0.194 -5.900 -9.677 1.00 0.00 C ATOM 116 OD1 ASN A 9 -0.076 -5.252 -10.725 1.00 0.00 O ATOM 117 ND2 ASN A 9 0.562 -6.937 -9.406 1.00 0.00 N ATOM 0 H ASN A 9 0.301 -6.020 -6.680 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.448 -3.606 -8.170 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.554 -6.447 -8.125 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.137 -5.171 -9.175 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.277 -7.234 -10.070 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.435 -7.446 -8.531 1.00 0.00 H new ATOM 124 N GLU A 10 -1.645 -4.114 -5.487 1.00 0.00 N ATOM 125 CA GLU A 10 -2.599 -3.918 -4.466 1.00 0.00 C ATOM 126 C GLU A 10 -2.834 -2.416 -4.231 1.00 0.00 C ATOM 127 O GLU A 10 -2.469 -1.845 -3.195 1.00 0.00 O ATOM 128 CB GLU A 10 -2.113 -4.649 -3.225 1.00 0.00 C ATOM 129 CG GLU A 10 -3.090 -4.684 -2.110 1.00 0.00 C ATOM 130 CD GLU A 10 -4.391 -5.281 -2.543 1.00 0.00 C ATOM 131 OE1 GLU A 10 -4.512 -6.501 -2.558 1.00 0.00 O ATOM 132 OE2 GLU A 10 -5.317 -4.522 -2.892 1.00 0.00 O ATOM 0 H GLU A 10 -0.694 -4.233 -5.139 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.569 -4.328 -4.748 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.856 -5.672 -3.499 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.197 -4.174 -2.874 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.680 -5.263 -1.283 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.257 -3.673 -1.739 1.00 0.00 H new ATOM 139 N ARG A 11 -3.434 -1.788 -5.226 1.00 0.00 N ATOM 140 CA ARG A 11 -3.706 -0.355 -5.233 1.00 0.00 C ATOM 141 C ARG A 11 -4.676 0.035 -4.123 1.00 0.00 C ATOM 142 O ARG A 11 -4.624 1.159 -3.599 1.00 0.00 O ATOM 143 CB ARG A 11 -4.227 0.092 -6.596 1.00 0.00 C ATOM 144 CG ARG A 11 -4.359 1.601 -6.732 1.00 0.00 C ATOM 145 CD ARG A 11 -4.841 2.007 -8.108 1.00 0.00 C ATOM 146 NE ARG A 11 -3.921 1.599 -9.186 1.00 0.00 N ATOM 147 CZ ARG A 11 -3.919 2.131 -10.420 1.00 0.00 C ATOM 148 NH1 ARG A 11 -4.763 3.114 -10.724 1.00 0.00 N ATOM 149 NH2 ARG A 11 -3.073 1.680 -11.346 1.00 0.00 N ATOM 0 H ARG A 11 -3.753 -2.265 -6.069 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.765 0.161 -5.042 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.555 -0.277 -7.371 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.200 -0.367 -6.772 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.055 1.973 -5.980 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.395 2.069 -6.533 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.821 1.565 -8.288 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.969 3.089 -8.137 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.242 0.866 -8.982 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.412 3.465 -10.020 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.760 3.517 -11.661 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.423 0.927 -11.120 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.076 2.087 -12.281 1.00 0.00 H new ATOM 163 N LEU A 12 -5.513 -0.912 -3.723 1.00 0.00 N ATOM 164 CA LEU A 12 -6.462 -0.690 -2.635 1.00 0.00 C ATOM 165 C LEU A 12 -5.705 -0.488 -1.322 1.00 0.00 C ATOM 166 O LEU A 12 -6.229 0.063 -0.361 1.00 0.00 O ATOM 167 CB LEU A 12 -7.439 -1.861 -2.507 1.00 0.00 C ATOM 168 CG LEU A 12 -8.279 -2.202 -3.746 1.00 0.00 C ATOM 169 CD1 LEU A 12 -9.228 -3.340 -3.434 1.00 0.00 C ATOM 170 CD2 LEU A 12 -9.050 -0.988 -4.251 1.00 0.00 C ATOM 0 H LEU A 12 -5.556 -1.844 -4.135 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.040 0.206 -2.860 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.871 -2.748 -2.227 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.120 -1.646 -1.684 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.598 -2.513 -4.539 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.819 -3.574 -4.319 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.656 -4.219 -3.137 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.893 -3.047 -2.621 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.633 -1.267 -5.129 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.720 -0.631 -3.469 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.349 -0.197 -4.517 1.00 0.00 H new ATOM 182 N CYS A 13 -4.485 -0.964 -1.287 1.00 0.00 N ATOM 183 CA CYS A 13 -3.617 -0.736 -0.175 1.00 0.00 C ATOM 184 C CYS A 13 -2.850 0.582 -0.379 1.00 0.00 C ATOM 185 O CYS A 13 -2.761 1.421 0.523 1.00 0.00 O ATOM 186 CB CYS A 13 -2.666 -1.917 -0.002 1.00 0.00 C ATOM 187 SG CYS A 13 -1.317 -1.613 1.156 1.00 0.00 S ATOM 0 H CYS A 13 -4.071 -1.521 -2.035 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.206 -0.648 0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.236 -2.781 0.339 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.245 -2.176 -0.974 1.00 0.00 H new ATOM 192 N VAL A 14 -2.361 0.775 -1.613 1.00 0.00 N ATOM 193 CA VAL A 14 -1.553 1.949 -2.014 1.00 0.00 C ATOM 194 C VAL A 14 -2.256 3.272 -1.675 1.00 0.00 C ATOM 195 O VAL A 14 -1.599 4.251 -1.263 1.00 0.00 O ATOM 196 CB VAL A 14 -1.246 1.916 -3.538 1.00 0.00 C ATOM 197 CG1 VAL A 14 -0.364 3.087 -3.966 1.00 0.00 C ATOM 198 CG2 VAL A 14 -0.609 0.597 -3.939 1.00 0.00 C ATOM 0 H VAL A 14 -2.515 0.114 -2.375 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.622 1.895 -1.450 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.199 2.012 -4.058 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.173 3.026 -5.037 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.870 4.025 -3.740 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.582 3.046 -3.426 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.405 0.602 -5.010 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.325 0.463 -3.393 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.289 -0.222 -3.703 1.00 0.00 H new ATOM 208 N VAL A 15 -3.587 3.288 -1.823 1.00 0.00 N ATOM 209 CA VAL A 15 -4.403 4.473 -1.533 1.00 0.00 C ATOM 210 C VAL A 15 -4.146 5.013 -0.098 1.00 0.00 C ATOM 211 O VAL A 15 -4.138 6.230 0.118 1.00 0.00 O ATOM 212 CB VAL A 15 -5.930 4.206 -1.769 1.00 0.00 C ATOM 213 CG1 VAL A 15 -6.484 3.165 -0.819 1.00 0.00 C ATOM 214 CG2 VAL A 15 -6.747 5.490 -1.705 1.00 0.00 C ATOM 0 H VAL A 15 -4.126 2.484 -2.145 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.094 5.245 -2.237 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.018 3.805 -2.779 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.544 3.015 -1.022 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.951 2.224 -0.959 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -6.356 3.505 0.209 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.799 5.261 -1.874 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.628 5.948 -0.723 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.399 6.181 -2.472 1.00 0.00 H new ATOM 224 N HIS A 16 -3.855 4.108 0.840 1.00 0.00 N ATOM 225 CA HIS A 16 -3.573 4.470 2.231 1.00 0.00 C ATOM 226 C HIS A 16 -2.267 5.225 2.331 1.00 0.00 C ATOM 227 O HIS A 16 -2.176 6.251 2.998 1.00 0.00 O ATOM 228 CB HIS A 16 -3.562 3.211 3.113 1.00 0.00 C ATOM 229 CG HIS A 16 -3.042 3.388 4.520 1.00 0.00 C ATOM 230 ND1 HIS A 16 -3.655 4.133 5.503 1.00 0.00 N ATOM 231 CD2 HIS A 16 -1.923 2.892 5.076 1.00 0.00 C ATOM 232 CE1 HIS A 16 -2.899 4.068 6.605 1.00 0.00 C ATOM 233 NE2 HIS A 16 -1.831 3.318 6.399 1.00 0.00 N ATOM 0 H HIS A 16 -3.808 3.106 0.657 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.362 5.129 2.591 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.579 2.823 3.170 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.958 2.451 2.618 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.205 2.260 4.574 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -3.131 4.562 7.537 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.094 3.097 7.068 1.00 0.00 H new ATOM 241 N CYS A 17 -1.280 4.748 1.633 1.00 0.00 N ATOM 242 CA CYS A 17 0.021 5.371 1.632 1.00 0.00 C ATOM 243 C CYS A 17 -0.075 6.754 1.004 1.00 0.00 C ATOM 244 O CYS A 17 0.478 7.737 1.530 1.00 0.00 O ATOM 245 CB CYS A 17 1.001 4.481 0.894 1.00 0.00 C ATOM 246 SG CYS A 17 1.076 2.783 1.569 1.00 0.00 S ATOM 0 H CYS A 17 -1.348 3.916 1.046 1.00 0.00 H new ATOM 0 HA CYS A 17 0.383 5.496 2.653 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.720 4.435 -0.158 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.994 4.928 0.940 1.00 0.00 H new ATOM 251 N LEU A 18 -0.851 6.852 -0.062 1.00 0.00 N ATOM 252 CA LEU A 18 -1.063 8.122 -0.734 1.00 0.00 C ATOM 253 C LEU A 18 -1.847 9.078 0.174 1.00 0.00 C ATOM 254 O LEU A 18 -1.609 10.279 0.167 1.00 0.00 O ATOM 255 CB LEU A 18 -1.793 7.903 -2.063 1.00 0.00 C ATOM 256 CG LEU A 18 -1.064 7.022 -3.092 1.00 0.00 C ATOM 257 CD1 LEU A 18 -1.930 6.795 -4.316 1.00 0.00 C ATOM 258 CD2 LEU A 18 0.263 7.649 -3.497 1.00 0.00 C ATOM 0 H LEU A 18 -1.346 6.065 -0.481 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.095 8.575 -0.949 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.764 7.455 -1.853 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.983 8.876 -2.516 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.864 6.058 -2.625 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.394 6.170 -5.030 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.854 6.298 -4.021 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.165 7.754 -4.778 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.761 7.009 -4.225 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.083 8.629 -3.939 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.897 7.759 -2.617 1.00 0.00 H new ATOM 270 N ALA A 19 -2.723 8.522 1.002 1.00 0.00 N ATOM 271 CA ALA A 19 -3.493 9.310 1.958 1.00 0.00 C ATOM 272 C ALA A 19 -2.579 9.847 3.047 1.00 0.00 C ATOM 273 O ALA A 19 -2.683 11.008 3.442 1.00 0.00 O ATOM 274 CB ALA A 19 -4.616 8.480 2.568 1.00 0.00 C ATOM 0 H ALA A 19 -2.919 7.521 1.031 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.943 10.150 1.428 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.175 9.090 3.277 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.285 8.136 1.779 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.192 7.619 3.085 1.00 0.00 H new ATOM 280 N LYS A 20 -1.667 8.998 3.513 1.00 0.00 N ATOM 281 CA LYS A 20 -0.680 9.377 4.530 1.00 0.00 C ATOM 282 C LYS A 20 0.297 10.418 3.981 1.00 0.00 C ATOM 283 O LYS A 20 0.877 11.200 4.733 1.00 0.00 O ATOM 284 CB LYS A 20 0.094 8.150 5.022 1.00 0.00 C ATOM 285 CG LYS A 20 -0.758 7.105 5.721 1.00 0.00 C ATOM 286 CD LYS A 20 0.048 5.854 6.073 1.00 0.00 C ATOM 287 CE LYS A 20 1.079 6.089 7.162 1.00 0.00 C ATOM 288 NZ LYS A 20 0.475 6.412 8.470 1.00 0.00 N ATOM 0 H LYS A 20 -1.588 8.030 3.200 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.221 9.812 5.370 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.591 7.685 4.171 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.876 8.480 5.706 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.182 7.531 6.630 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.594 6.829 5.078 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.636 5.068 6.394 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.552 5.492 5.177 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.700 5.199 7.265 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.737 6.904 6.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.213 6.412 9.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.032 7.352 8.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.246 5.700 8.705 1.00 0.00 H new ATOM 302 N GLY A 21 0.495 10.396 2.678 1.00 0.00 N ATOM 303 CA GLY A 21 1.344 11.389 2.047 1.00 0.00 C ATOM 304 C GLY A 21 2.613 10.780 1.533 1.00 0.00 C ATOM 305 O GLY A 21 3.611 11.467 1.316 1.00 0.00 O ATOM 0 H GLY A 21 0.086 9.712 2.042 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.806 11.859 1.224 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.581 12.175 2.764 1.00 0.00 H new ATOM 309 N PHE A 22 2.583 9.494 1.362 1.00 0.00 N ATOM 310 CA PHE A 22 3.702 8.748 0.859 1.00 0.00 C ATOM 311 C PHE A 22 3.755 8.805 -0.621 1.00 0.00 C ATOM 312 O PHE A 22 2.741 9.090 -1.274 1.00 0.00 O ATOM 313 CB PHE A 22 3.626 7.289 1.328 1.00 0.00 C ATOM 314 CG PHE A 22 4.239 7.087 2.642 1.00 0.00 C ATOM 315 CD1 PHE A 22 5.523 6.666 2.700 1.00 0.00 C ATOM 316 CD2 PHE A 22 3.552 7.320 3.811 1.00 0.00 C ATOM 317 CE1 PHE A 22 6.144 6.469 3.875 1.00 0.00 C ATOM 318 CE2 PHE A 22 4.167 7.124 5.025 1.00 0.00 C ATOM 319 CZ PHE A 22 5.475 6.694 5.059 1.00 0.00 C ATOM 0 H PHE A 22 1.766 8.920 1.571 1.00 0.00 H new ATOM 0 HA PHE A 22 4.613 9.199 1.253 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.582 6.978 1.367 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.122 6.650 0.598 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.061 6.484 1.781 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.527 7.658 3.775 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.170 6.133 3.892 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.629 7.306 5.944 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.972 6.535 6.005 1.00 0.00 H new ATOM 329 N ARG A 23 4.941 8.530 -1.153 1.00 0.00 N ATOM 330 CA ARG A 23 5.154 8.414 -2.586 1.00 0.00 C ATOM 331 C ARG A 23 4.259 7.323 -3.121 1.00 0.00 C ATOM 332 O ARG A 23 3.780 7.385 -4.260 1.00 0.00 O ATOM 333 CB ARG A 23 6.608 8.065 -2.878 1.00 0.00 C ATOM 334 CG ARG A 23 7.611 9.114 -2.441 1.00 0.00 C ATOM 335 CD ARG A 23 9.028 8.634 -2.666 1.00 0.00 C ATOM 336 NE ARG A 23 9.313 8.402 -4.085 1.00 0.00 N ATOM 337 CZ ARG A 23 10.119 7.441 -4.564 1.00 0.00 C ATOM 338 NH1 ARG A 23 10.592 6.496 -3.755 1.00 0.00 N ATOM 339 NH2 ARG A 23 10.422 7.417 -5.859 1.00 0.00 N ATOM 0 H ARG A 23 5.783 8.381 -0.598 1.00 0.00 H new ATOM 0 HA ARG A 23 4.920 9.365 -3.065 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.848 7.124 -2.383 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.720 7.899 -3.950 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.443 10.037 -2.996 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.465 9.346 -1.386 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.727 9.372 -2.272 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.191 7.712 -2.109 1.00 0.00 H new ATOM 0 HE ARG A 23 8.864 9.019 -4.762 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.343 6.500 -2.766 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.204 5.768 -4.124 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.042 8.127 -6.485 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.034 6.688 -6.226 1.00 0.00 H new ATOM 353 N GLY A 24 3.977 6.363 -2.262 1.00 0.00 N ATOM 354 CA GLY A 24 3.131 5.294 -2.619 1.00 0.00 C ATOM 355 C GLY A 24 3.314 4.156 -1.688 1.00 0.00 C ATOM 356 O GLY A 24 3.974 4.304 -0.644 1.00 0.00 O ATOM 0 H GLY A 24 4.336 6.322 -1.308 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.092 5.623 -2.601 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.347 4.976 -3.639 1.00 0.00 H new ATOM 360 N GLY A 25 2.760 3.044 -2.023 1.00 0.00 N ATOM 361 CA GLY A 25 2.807 1.919 -1.166 1.00 0.00 C ATOM 362 C GLY A 25 2.666 0.670 -1.944 1.00 0.00 C ATOM 363 O GLY A 25 2.383 0.718 -3.137 1.00 0.00 O ATOM 0 H GLY A 25 2.262 2.892 -2.900 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.750 1.910 -0.620 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.010 1.985 -0.425 1.00 0.00 H new ATOM 367 N TRP A 26 2.867 -0.436 -1.308 1.00 0.00 N ATOM 368 CA TRP A 26 2.783 -1.705 -1.963 1.00 0.00 C ATOM 369 C TRP A 26 2.654 -2.778 -0.917 1.00 0.00 C ATOM 370 O TRP A 26 2.958 -2.557 0.255 1.00 0.00 O ATOM 371 CB TRP A 26 4.052 -1.967 -2.830 1.00 0.00 C ATOM 372 CG TRP A 26 5.315 -2.259 -2.041 1.00 0.00 C ATOM 373 CD1 TRP A 26 5.945 -3.462 -1.947 1.00 0.00 C ATOM 374 CD2 TRP A 26 6.071 -1.353 -1.213 1.00 0.00 C ATOM 375 NE1 TRP A 26 7.056 -3.353 -1.145 1.00 0.00 N ATOM 376 CE2 TRP A 26 7.146 -2.079 -0.676 1.00 0.00 C ATOM 377 CE3 TRP A 26 5.941 -0.006 -0.884 1.00 0.00 C ATOM 378 CZ2 TRP A 26 8.083 -1.504 0.170 1.00 0.00 C ATOM 379 CZ3 TRP A 26 6.859 0.572 -0.040 1.00 0.00 C ATOM 380 CH2 TRP A 26 7.925 -0.177 0.483 1.00 0.00 C ATOM 0 H TRP A 26 3.095 -0.489 -0.315 1.00 0.00 H new ATOM 0 HA TRP A 26 1.915 -1.711 -2.622 1.00 0.00 H new ATOM 0 HB2 TRP A 26 3.853 -2.808 -3.494 1.00 0.00 H new ATOM 0 HB3 TRP A 26 4.229 -1.097 -3.462 1.00 0.00 H new ATOM 0 HD1 TRP A 26 5.619 -4.370 -2.432 1.00 0.00 H new ATOM 0 HE1 TRP A 26 7.709 -4.108 -0.935 1.00 0.00 H new ATOM 0 HE3 TRP A 26 5.127 0.578 -1.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 8.906 -2.079 0.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 6.759 1.614 0.224 1.00 0.00 H new ATOM 0 HH2 TRP A 26 8.634 0.300 1.144 1.00 0.00 H new ATOM 391 N CYS A 27 2.203 -3.904 -1.319 1.00 0.00 N ATOM 392 CA CYS A 27 2.160 -5.033 -0.452 1.00 0.00 C ATOM 393 C CYS A 27 3.268 -5.944 -0.882 1.00 0.00 C ATOM 394 O CYS A 27 3.441 -6.158 -2.089 1.00 0.00 O ATOM 395 CB CYS A 27 0.824 -5.746 -0.550 1.00 0.00 C ATOM 396 SG CYS A 27 0.701 -7.184 0.532 1.00 0.00 S ATOM 0 H CYS A 27 1.850 -4.077 -2.260 1.00 0.00 H new ATOM 0 HA CYS A 27 2.279 -4.724 0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.027 -5.045 -0.303 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.663 -6.061 -1.581 1.00 0.00 H new ATOM 401 N ASP A 28 4.041 -6.438 0.055 1.00 0.00 N ATOM 402 CA ASP A 28 5.163 -7.297 -0.284 1.00 0.00 C ATOM 403 C ASP A 28 4.759 -8.766 -0.136 1.00 0.00 C ATOM 404 O ASP A 28 3.623 -9.064 0.247 1.00 0.00 O ATOM 405 CB ASP A 28 6.427 -6.965 0.556 1.00 0.00 C ATOM 406 CG ASP A 28 6.385 -7.448 1.993 1.00 0.00 C ATOM 407 OD1 ASP A 28 6.062 -6.661 2.896 1.00 0.00 O ATOM 408 OD2 ASP A 28 6.737 -8.610 2.248 1.00 0.00 O ATOM 0 H ASP A 28 3.920 -6.265 1.053 1.00 0.00 H new ATOM 0 HA ASP A 28 5.429 -7.112 -1.325 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.296 -7.404 0.066 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.572 -5.885 0.555 1.00 0.00 H new ATOM 413 N SER A 29 5.687 -9.668 -0.415 1.00 0.00 N ATOM 414 CA SER A 29 5.448 -11.111 -0.409 1.00 0.00 C ATOM 415 C SER A 29 4.968 -11.664 0.957 1.00 0.00 C ATOM 416 O SER A 29 4.404 -12.754 1.019 1.00 0.00 O ATOM 417 CB SER A 29 6.709 -11.834 -0.883 1.00 0.00 C ATOM 418 OG SER A 29 7.099 -11.370 -2.182 1.00 0.00 O ATOM 0 H SER A 29 6.646 -9.418 -0.657 1.00 0.00 H new ATOM 0 HA SER A 29 4.625 -11.301 -1.097 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.519 -11.667 -0.173 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.529 -12.909 -0.914 1.00 0.00 H new ATOM 0 HG SER A 29 7.908 -11.842 -2.469 1.00 0.00 H new ATOM 424 N ARG A 30 5.169 -10.912 2.035 1.00 0.00 N ATOM 425 CA ARG A 30 4.712 -11.338 3.365 1.00 0.00 C ATOM 426 C ARG A 30 3.217 -11.057 3.543 1.00 0.00 C ATOM 427 O ARG A 30 2.652 -11.370 4.599 1.00 0.00 O ATOM 428 CB ARG A 30 5.449 -10.580 4.464 1.00 0.00 C ATOM 429 CG ARG A 30 6.946 -10.761 4.510 1.00 0.00 C ATOM 430 CD ARG A 30 7.554 -9.767 5.486 1.00 0.00 C ATOM 431 NE ARG A 30 7.203 -8.387 5.108 1.00 0.00 N ATOM 432 CZ ARG A 30 7.308 -7.300 5.888 1.00 0.00 C ATOM 433 NH1 ARG A 30 7.848 -7.380 7.102 1.00 0.00 N ATOM 434 NH2 ARG A 30 6.874 -6.134 5.424 1.00 0.00 N ATOM 0 H ARG A 30 5.642 -10.008 2.020 1.00 0.00 H new ATOM 0 HA ARG A 30 4.912 -12.407 3.440 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.236 -9.517 4.349 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.037 -10.885 5.426 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.189 -11.779 4.814 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.370 -10.615 3.517 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.197 -9.975 6.495 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.638 -9.881 5.501 1.00 0.00 H new ATOM 0 HE ARG A 30 6.846 -8.244 4.163 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.189 -8.276 7.451 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.921 -6.545 7.684 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.469 -6.076 4.490 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.945 -5.297 6.002 1.00 0.00 H new ATOM 448 N LYS A 31 2.593 -10.439 2.520 1.00 0.00 N ATOM 449 CA LYS A 31 1.177 -10.018 2.556 1.00 0.00 C ATOM 450 C LYS A 31 1.020 -8.849 3.522 1.00 0.00 C ATOM 451 O LYS A 31 -0.043 -8.636 4.116 1.00 0.00 O ATOM 452 CB LYS A 31 0.226 -11.175 2.944 1.00 0.00 C ATOM 453 CG LYS A 31 0.114 -12.309 1.938 1.00 0.00 C ATOM 454 CD LYS A 31 -0.517 -11.846 0.635 1.00 0.00 C ATOM 455 CE LYS A 31 -0.897 -13.030 -0.237 1.00 0.00 C ATOM 456 NZ LYS A 31 -1.900 -13.890 0.434 1.00 0.00 N ATOM 0 H LYS A 31 3.059 -10.217 1.641 1.00 0.00 H new ATOM 0 HA LYS A 31 0.896 -9.707 1.550 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.560 -11.590 3.895 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.769 -10.762 3.109 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.105 -12.717 1.738 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.482 -13.116 2.364 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.403 -11.248 0.848 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.180 -11.203 0.098 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.297 -12.673 -1.186 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.007 -13.616 -0.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.434 -14.424 -0.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.417 -14.554 1.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.555 -13.297 0.983 1.00 0.00 H new ATOM 470 N VAL A 32 2.077 -8.078 3.632 1.00 0.00 N ATOM 471 CA VAL A 32 2.114 -6.922 4.493 1.00 0.00 C ATOM 472 C VAL A 32 2.176 -5.688 3.637 1.00 0.00 C ATOM 473 O VAL A 32 2.911 -5.647 2.635 1.00 0.00 O ATOM 474 CB VAL A 32 3.356 -6.936 5.436 1.00 0.00 C ATOM 475 CG1 VAL A 32 3.350 -5.742 6.391 1.00 0.00 C ATOM 476 CG2 VAL A 32 3.443 -8.233 6.217 1.00 0.00 C ATOM 0 H VAL A 32 2.944 -8.239 3.120 1.00 0.00 H new ATOM 0 HA VAL A 32 1.218 -6.933 5.113 1.00 0.00 H new ATOM 0 HB VAL A 32 4.238 -6.858 4.801 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.230 -5.785 7.033 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.365 -4.816 5.816 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.451 -5.773 7.006 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.320 -8.210 6.864 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.546 -8.353 6.825 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.526 -9.070 5.524 1.00 0.00 H new ATOM 486 N CYS A 33 1.410 -4.717 4.003 1.00 0.00 N ATOM 487 CA CYS A 33 1.412 -3.466 3.333 1.00 0.00 C ATOM 488 C CYS A 33 2.537 -2.575 3.844 1.00 0.00 C ATOM 489 O CYS A 33 2.774 -2.479 5.054 1.00 0.00 O ATOM 490 CB CYS A 33 0.060 -2.788 3.456 1.00 0.00 C ATOM 491 SG CYS A 33 -1.158 -3.308 2.234 1.00 0.00 S ATOM 0 H CYS A 33 0.758 -4.773 4.785 1.00 0.00 H new ATOM 0 HA CYS A 33 1.595 -3.645 2.274 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.339 -2.982 4.452 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.200 -1.710 3.373 1.00 0.00 H new ATOM 496 N ASN A 34 3.266 -1.989 2.923 1.00 0.00 N ATOM 497 CA ASN A 34 4.373 -1.099 3.234 1.00 0.00 C ATOM 498 C ASN A 34 4.180 0.198 2.465 1.00 0.00 C ATOM 499 O ASN A 34 3.668 0.177 1.346 1.00 0.00 O ATOM 500 CB ASN A 34 5.700 -1.715 2.774 1.00 0.00 C ATOM 501 CG ASN A 34 5.920 -3.142 3.215 1.00 0.00 C ATOM 502 OD1 ASN A 34 6.458 -3.406 4.287 1.00 0.00 O ATOM 503 ND2 ASN A 34 5.549 -4.070 2.377 1.00 0.00 N ATOM 0 H ASN A 34 3.109 -2.115 1.923 1.00 0.00 H new ATOM 0 HA ASN A 34 4.397 -0.930 4.310 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.746 -1.674 1.686 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.519 -1.102 3.151 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.703 -5.053 2.603 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.105 -3.813 1.495 1.00 0.00 H new ATOM 510 N CYS A 35 4.550 1.314 3.048 1.00 0.00 N ATOM 511 CA CYS A 35 4.453 2.600 2.363 1.00 0.00 C ATOM 512 C CYS A 35 5.841 3.201 2.169 1.00 0.00 C ATOM 513 O CYS A 35 6.592 3.302 3.139 1.00 0.00 O ATOM 514 CB CYS A 35 3.567 3.572 3.150 1.00 0.00 C ATOM 515 SG CYS A 35 1.848 3.010 3.433 1.00 0.00 S ATOM 0 H CYS A 35 4.923 1.367 3.996 1.00 0.00 H new ATOM 0 HA CYS A 35 3.998 2.432 1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.034 3.761 4.117 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.538 4.523 2.618 1.00 0.00 H new ATOM 520 N ARG A 36 6.177 3.603 0.921 1.00 0.00 N ATOM 521 CA ARG A 36 7.467 4.244 0.595 1.00 0.00 C ATOM 522 C ARG A 36 7.623 4.396 -0.918 1.00 0.00 C ATOM 523 O ARG A 36 8.049 5.434 -1.404 1.00 0.00 O ATOM 524 CB ARG A 36 8.654 3.422 1.105 1.00 0.00 C ATOM 525 CG ARG A 36 9.975 4.153 1.040 1.00 0.00 C ATOM 526 CD ARG A 36 11.124 3.253 1.433 1.00 0.00 C ATOM 527 NE ARG A 36 10.966 2.652 2.770 1.00 0.00 N ATOM 528 CZ ARG A 36 11.743 1.663 3.232 1.00 0.00 C ATOM 529 NH1 ARG A 36 12.752 1.226 2.490 1.00 0.00 N ATOM 530 NH2 ARG A 36 11.514 1.123 4.425 1.00 0.00 N ATOM 0 H ARG A 36 5.561 3.491 0.115 1.00 0.00 H new ATOM 0 HA ARG A 36 7.463 5.219 1.083 1.00 0.00 H new ATOM 0 HB2 ARG A 36 8.463 3.127 2.137 1.00 0.00 H new ATOM 0 HB3 ARG A 36 8.727 2.505 0.520 1.00 0.00 H new ATOM 0 HG2 ARG A 36 10.135 4.529 0.030 1.00 0.00 H new ATOM 0 HG3 ARG A 36 9.946 5.019 1.702 1.00 0.00 H new ATOM 0 HD2 ARG A 36 11.222 2.457 0.694 1.00 0.00 H new ATOM 0 HD3 ARG A 36 12.050 3.827 1.408 1.00 0.00 H new ATOM 0 HE ARG A 36 10.226 3.008 3.375 1.00 0.00 H new ATOM 0 HH11 ARG A 36 12.931 1.642 1.576 1.00 0.00 H new ATOM 0 HH12 ARG A 36 13.349 0.474 2.833 1.00 0.00 H new ATOM 0 HH21 ARG A 36 10.741 1.461 4.998 1.00 0.00 H new ATOM 0 HH22 ARG A 36 12.111 0.371 4.767 1.00 0.00 H new ATOM 544 N ARG A 37 7.269 3.353 -1.641 1.00 0.00 N ATOM 545 CA ARG A 37 7.494 3.286 -3.069 1.00 0.00 C ATOM 546 C ARG A 37 6.286 3.753 -3.828 1.00 0.00 C ATOM 547 O ARG A 37 6.276 4.892 -4.308 1.00 0.00 O ATOM 548 CB ARG A 37 7.837 1.856 -3.490 1.00 0.00 C ATOM 549 CG ARG A 37 9.029 1.265 -2.777 1.00 0.00 C ATOM 550 CD ARG A 37 9.441 -0.049 -3.414 1.00 0.00 C ATOM 551 NE ARG A 37 9.792 0.135 -4.835 1.00 0.00 N ATOM 552 CZ ARG A 37 10.019 -0.848 -5.714 1.00 0.00 C ATOM 553 NH1 ARG A 37 10.004 -2.118 -5.330 1.00 0.00 N ATOM 554 NH2 ARG A 37 10.271 -0.554 -6.981 1.00 0.00 N ATOM 555 OXT ARG A 37 5.324 2.973 -3.939 1.00 0.00 O ATOM 0 H ARG A 37 6.816 2.526 -1.253 1.00 0.00 H new ATOM 0 HA ARG A 37 8.331 3.943 -3.303 1.00 0.00 H new ATOM 0 HB2 ARG A 37 6.970 1.220 -3.311 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.027 1.842 -4.563 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.862 1.967 -2.809 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.787 1.105 -1.726 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.293 -0.465 -2.877 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.627 -0.769 -3.328 1.00 0.00 H new ATOM 0 HE ARG A 37 9.868 1.093 -5.177 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.818 -2.354 -4.355 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.179 -2.858 -6.010 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.292 0.420 -7.284 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.444 -1.301 -7.653 1.00 0.00 H new