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= -0.0273 K(o=-0.027,f=-1.5!) USER MOD Single : A 16 HIS : no HD1:sc= -1.49 K(o=-1.5,f=-2!) USER MOD Single : A 20 LYS NZ :NH3+ -159:sc= -0.0987 (180deg=-0.534) USER MOD Single : A 29 SER OG : rot 180:sc= 0.0272 USER MOD Single : A 31 LYS NZ :NH3+ 158:sc= -0.093 (180deg=-0.49) USER MOD Single : A 34 ASN : amide:sc= 1.19 K(o=1.2,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.824 -1.773 5.428 1.00 0.00 N ATOM 11 CA ILE A 2 -4.907 -2.295 4.464 1.00 0.00 C ATOM 12 C ILE A 2 -4.851 -3.814 4.522 1.00 0.00 C ATOM 13 O ILE A 2 -4.544 -4.416 5.564 1.00 0.00 O ATOM 14 CB ILE A 2 -3.510 -1.652 4.599 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.987 -1.727 6.051 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.547 -0.222 4.094 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.691 -0.988 6.287 1.00 0.00 C ATOM 0 HA ILE A 2 -5.278 -2.027 3.475 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.810 -2.218 3.984 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.748 -1.324 6.719 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.848 -2.774 6.321 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.558 0.224 4.193 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.846 -0.214 3.046 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.264 0.352 4.680 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.397 -1.093 7.331 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.913 -1.405 5.647 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.826 0.068 6.053 1.00 0.00 H new ATOM 29 N THR A 3 -5.183 -4.412 3.423 1.00 0.00 N ATOM 30 CA THR A 3 -5.252 -5.838 3.270 1.00 0.00 C ATOM 31 C THR A 3 -4.697 -6.149 1.898 1.00 0.00 C ATOM 32 O THR A 3 -4.943 -5.382 0.958 1.00 0.00 O ATOM 33 CB THR A 3 -6.728 -6.284 3.314 1.00 0.00 C ATOM 34 OG1 THR A 3 -7.356 -5.746 4.495 1.00 0.00 O ATOM 35 CG2 THR A 3 -6.855 -7.806 3.329 1.00 0.00 C ATOM 0 H THR A 3 -5.424 -3.904 2.572 1.00 0.00 H new ATOM 0 HA THR A 3 -4.698 -6.347 4.059 1.00 0.00 H new ATOM 0 HB THR A 3 -7.219 -5.909 2.416 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.294 -6.027 4.524 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.909 -8.083 3.360 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.398 -8.218 2.429 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.349 -8.205 4.208 1.00 0.00 H new ATOM 43 N CYS A 4 -3.968 -7.220 1.767 1.00 0.00 N ATOM 44 CA CYS A 4 -3.365 -7.533 0.506 1.00 0.00 C ATOM 45 C CYS A 4 -3.898 -8.802 -0.095 1.00 0.00 C ATOM 46 O CYS A 4 -3.616 -9.912 0.376 1.00 0.00 O ATOM 47 CB CYS A 4 -1.866 -7.605 0.641 1.00 0.00 C ATOM 48 SG CYS A 4 -1.138 -6.093 1.311 1.00 0.00 S ATOM 0 H CYS A 4 -3.778 -7.888 2.514 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.627 -6.725 -0.177 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.606 -8.443 1.287 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.429 -7.809 -0.337 1.00 0.00 H new ATOM 53 N ASP A 5 -4.672 -8.641 -1.123 1.00 0.00 N ATOM 54 CA ASP A 5 -5.165 -9.753 -1.887 1.00 0.00 C ATOM 55 C ASP A 5 -4.189 -9.951 -3.022 1.00 0.00 C ATOM 56 O ASP A 5 -3.877 -11.071 -3.419 1.00 0.00 O ATOM 57 CB ASP A 5 -6.560 -9.453 -2.429 1.00 0.00 C ATOM 58 CG ASP A 5 -7.205 -10.647 -3.099 1.00 0.00 C ATOM 59 OD1 ASP A 5 -7.651 -11.565 -2.386 1.00 0.00 O ATOM 60 OD2 ASP A 5 -7.342 -10.658 -4.350 1.00 0.00 O ATOM 0 H ASP A 5 -4.983 -7.730 -1.461 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.246 -10.650 -1.273 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -7.196 -9.115 -1.611 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.497 -8.633 -3.144 1.00 0.00 H new ATOM 65 N LEU A 6 -3.660 -8.834 -3.492 1.00 0.00 N ATOM 66 CA LEU A 6 -2.658 -8.817 -4.507 1.00 0.00 C ATOM 67 C LEU A 6 -1.345 -8.382 -3.885 1.00 0.00 C ATOM 68 O LEU A 6 -1.307 -7.851 -2.771 1.00 0.00 O ATOM 69 CB LEU A 6 -3.045 -7.863 -5.656 1.00 0.00 C ATOM 70 CG LEU A 6 -4.345 -8.190 -6.391 1.00 0.00 C ATOM 71 CD1 LEU A 6 -4.627 -7.151 -7.451 1.00 0.00 C ATOM 72 CD2 LEU A 6 -4.271 -9.572 -7.015 1.00 0.00 C ATOM 0 H LEU A 6 -3.929 -7.906 -3.164 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.560 -9.817 -4.929 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.123 -6.854 -5.252 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.233 -7.854 -6.383 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.160 -8.180 -5.668 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.556 -7.398 -7.965 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.721 -6.171 -6.984 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.808 -7.133 -8.170 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.205 -9.787 -7.534 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.445 -9.607 -7.725 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.110 -10.315 -6.234 1.00 0.00 H new ATOM 84 N ILE A 7 -0.306 -8.613 -4.586 1.00 0.00 N ATOM 85 CA ILE A 7 1.025 -8.269 -4.178 1.00 0.00 C ATOM 86 C ILE A 7 1.518 -7.161 -5.076 1.00 0.00 C ATOM 87 O ILE A 7 1.630 -7.336 -6.287 1.00 0.00 O ATOM 88 CB ILE A 7 1.975 -9.497 -4.262 1.00 0.00 C ATOM 89 CG1 ILE A 7 1.465 -10.608 -3.336 1.00 0.00 C ATOM 90 CG2 ILE A 7 3.417 -9.110 -3.910 1.00 0.00 C ATOM 91 CD1 ILE A 7 2.309 -11.859 -3.338 1.00 0.00 C ATOM 0 H ILE A 7 -0.345 -9.065 -5.500 1.00 0.00 H new ATOM 0 HA ILE A 7 1.014 -7.940 -3.139 1.00 0.00 H new ATOM 0 HB ILE A 7 1.979 -9.864 -5.288 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.414 -10.221 -2.318 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.448 -10.870 -3.629 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.057 -9.990 -3.978 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.770 -8.350 -4.607 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.450 -8.715 -2.895 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.876 -12.591 -2.656 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.341 -12.275 -4.345 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.321 -11.616 -3.014 1.00 0.00 H new ATOM 103 N GLY A 8 1.724 -6.008 -4.501 1.00 0.00 N ATOM 104 CA GLY A 8 2.185 -4.844 -5.249 1.00 0.00 C ATOM 105 C GLY A 8 1.074 -4.143 -6.029 1.00 0.00 C ATOM 106 O GLY A 8 0.996 -2.929 -6.047 1.00 0.00 O ATOM 0 H GLY A 8 1.581 -5.837 -3.506 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.637 -4.133 -4.557 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.966 -5.154 -5.943 1.00 0.00 H new ATOM 110 N ASN A 9 0.172 -4.926 -6.587 1.00 0.00 N ATOM 111 CA ASN A 9 -0.912 -4.428 -7.463 1.00 0.00 C ATOM 112 C ASN A 9 -2.112 -4.089 -6.634 1.00 0.00 C ATOM 113 O ASN A 9 -3.206 -3.799 -7.134 1.00 0.00 O ATOM 114 CB ASN A 9 -1.318 -5.500 -8.479 1.00 0.00 C ATOM 115 CG ASN A 9 -0.255 -5.845 -9.500 1.00 0.00 C ATOM 116 OD1 ASN A 9 0.954 -5.734 -9.257 1.00 0.00 O ATOM 117 ND2 ASN A 9 -0.682 -6.310 -10.622 1.00 0.00 N ATOM 0 H ASN A 9 0.156 -5.937 -6.454 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.548 -3.545 -7.989 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.591 -6.407 -7.939 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.211 -5.162 -9.005 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.018 -6.599 -11.340 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.684 -6.389 -10.793 1.00 0.00 H new ATOM 124 N GLU A 10 -1.898 -4.088 -5.378 1.00 0.00 N ATOM 125 CA GLU A 10 -2.910 -3.908 -4.440 1.00 0.00 C ATOM 126 C GLU A 10 -3.142 -2.421 -4.182 1.00 0.00 C ATOM 127 O GLU A 10 -2.688 -1.842 -3.184 1.00 0.00 O ATOM 128 CB GLU A 10 -2.570 -4.684 -3.189 1.00 0.00 C ATOM 129 CG GLU A 10 -3.622 -4.632 -2.150 1.00 0.00 C ATOM 130 CD GLU A 10 -4.919 -5.185 -2.652 1.00 0.00 C ATOM 131 OE1 GLU A 10 -5.179 -6.383 -2.463 1.00 0.00 O ATOM 132 OE2 GLU A 10 -5.699 -4.436 -3.273 1.00 0.00 O ATOM 0 H GLU A 10 -0.974 -4.218 -4.967 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.854 -4.298 -4.821 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.388 -5.725 -3.457 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.641 -4.295 -2.772 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.299 -5.197 -1.276 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.766 -3.601 -1.828 1.00 0.00 H new ATOM 139 N ARG A 11 -3.803 -1.814 -5.136 1.00 0.00 N ATOM 140 CA ARG A 11 -4.141 -0.395 -5.124 1.00 0.00 C ATOM 141 C ARG A 11 -4.926 0.006 -3.889 1.00 0.00 C ATOM 142 O ARG A 11 -4.791 1.130 -3.421 1.00 0.00 O ATOM 143 CB ARG A 11 -4.903 0.001 -6.382 1.00 0.00 C ATOM 144 CG ARG A 11 -4.106 -0.129 -7.668 1.00 0.00 C ATOM 145 CD ARG A 11 -2.864 0.752 -7.656 1.00 0.00 C ATOM 146 NE ARG A 11 -3.192 2.179 -7.491 1.00 0.00 N ATOM 147 CZ ARG A 11 -2.291 3.170 -7.468 1.00 0.00 C ATOM 148 NH1 ARG A 11 -0.991 2.893 -7.527 1.00 0.00 N ATOM 149 NH2 ARG A 11 -2.696 4.436 -7.365 1.00 0.00 N ATOM 0 H ARG A 11 -4.134 -2.299 -5.970 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.195 0.145 -5.100 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.797 -0.617 -6.460 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.237 1.033 -6.279 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.812 -1.169 -7.810 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.736 0.143 -8.515 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.206 0.437 -6.846 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.314 0.613 -8.587 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.175 2.430 -7.387 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.678 1.924 -7.590 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.307 3.650 -7.509 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.691 4.650 -7.304 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.010 5.191 -7.347 1.00 0.00 H new ATOM 163 N LEU A 12 -5.703 -0.923 -3.339 1.00 0.00 N ATOM 164 CA LEU A 12 -6.484 -0.659 -2.126 1.00 0.00 C ATOM 165 C LEU A 12 -5.566 -0.376 -0.954 1.00 0.00 C ATOM 166 O LEU A 12 -5.931 0.323 -0.008 1.00 0.00 O ATOM 167 CB LEU A 12 -7.386 -1.834 -1.788 1.00 0.00 C ATOM 168 CG LEU A 12 -8.427 -2.205 -2.830 1.00 0.00 C ATOM 169 CD1 LEU A 12 -9.231 -3.385 -2.352 1.00 0.00 C ATOM 170 CD2 LEU A 12 -9.336 -1.023 -3.135 1.00 0.00 C ATOM 0 H LEU A 12 -5.811 -1.866 -3.711 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.105 0.216 -2.319 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.758 -2.706 -1.606 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.901 -1.612 -0.854 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.915 -2.478 -3.753 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.976 -3.646 -3.104 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.568 -4.234 -2.188 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.732 -3.130 -1.418 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.073 -1.314 -3.884 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.848 -0.713 -2.224 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.739 -0.194 -3.516 1.00 0.00 H new ATOM 182 N CYS A 13 -4.383 -0.912 -1.024 1.00 0.00 N ATOM 183 CA CYS A 13 -3.402 -0.683 -0.020 1.00 0.00 C ATOM 184 C CYS A 13 -2.623 0.591 -0.364 1.00 0.00 C ATOM 185 O CYS A 13 -2.491 1.499 0.461 1.00 0.00 O ATOM 186 CB CYS A 13 -2.486 -1.904 0.091 1.00 0.00 C ATOM 187 SG CYS A 13 -1.091 -1.696 1.218 1.00 0.00 S ATOM 0 H CYS A 13 -4.077 -1.521 -1.783 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.874 -0.539 0.952 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.078 -2.758 0.420 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.103 -2.146 -0.900 1.00 0.00 H new ATOM 192 N VAL A 14 -2.204 0.690 -1.625 1.00 0.00 N ATOM 193 CA VAL A 14 -1.405 1.822 -2.123 1.00 0.00 C ATOM 194 C VAL A 14 -2.124 3.165 -1.893 1.00 0.00 C ATOM 195 O VAL A 14 -1.491 4.173 -1.538 1.00 0.00 O ATOM 196 CB VAL A 14 -1.101 1.670 -3.638 1.00 0.00 C ATOM 197 CG1 VAL A 14 -0.158 2.765 -4.131 1.00 0.00 C ATOM 198 CG2 VAL A 14 -0.534 0.295 -3.946 1.00 0.00 C ATOM 0 H VAL A 14 -2.407 -0.012 -2.337 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.470 1.816 -1.562 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.045 1.777 -4.172 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.033 2.628 -5.195 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.616 3.740 -3.967 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.783 2.709 -3.583 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.330 0.216 -5.014 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.391 0.150 -3.389 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.255 -0.469 -3.657 1.00 0.00 H new ATOM 208 N VAL A 15 -3.442 3.164 -2.062 1.00 0.00 N ATOM 209 CA VAL A 15 -4.247 4.365 -1.902 1.00 0.00 C ATOM 210 C VAL A 15 -4.175 4.907 -0.459 1.00 0.00 C ATOM 211 O VAL A 15 -4.274 6.112 -0.243 1.00 0.00 O ATOM 212 CB VAL A 15 -5.726 4.141 -2.347 1.00 0.00 C ATOM 213 CG1 VAL A 15 -6.473 3.197 -1.423 1.00 0.00 C ATOM 214 CG2 VAL A 15 -6.464 5.452 -2.496 1.00 0.00 C ATOM 0 H VAL A 15 -3.978 2.333 -2.313 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.822 5.121 -2.562 1.00 0.00 H new ATOM 0 HB VAL A 15 -5.686 3.663 -3.326 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.497 3.075 -1.777 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.975 2.228 -1.413 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -6.485 3.609 -0.414 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.491 5.258 -2.807 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.467 5.978 -1.542 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.967 6.066 -3.247 1.00 0.00 H new ATOM 224 N HIS A 16 -3.931 4.018 0.501 1.00 0.00 N ATOM 225 CA HIS A 16 -3.800 4.395 1.913 1.00 0.00 C ATOM 226 C HIS A 16 -2.501 5.168 2.102 1.00 0.00 C ATOM 227 O HIS A 16 -2.446 6.196 2.794 1.00 0.00 O ATOM 228 CB HIS A 16 -3.825 3.127 2.795 1.00 0.00 C ATOM 229 CG HIS A 16 -3.535 3.345 4.259 1.00 0.00 C ATOM 230 ND1 HIS A 16 -4.483 3.675 5.193 1.00 0.00 N ATOM 231 CD2 HIS A 16 -2.359 3.252 4.936 1.00 0.00 C ATOM 232 CE1 HIS A 16 -3.882 3.778 6.376 1.00 0.00 C ATOM 233 NE2 HIS A 16 -2.585 3.527 6.278 1.00 0.00 N ATOM 0 H HIS A 16 -3.818 3.019 0.327 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.633 5.031 2.211 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.806 2.662 2.703 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -3.097 2.418 2.401 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.403 3.004 4.500 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.386 4.033 7.296 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.897 3.534 7.031 1.00 0.00 H new ATOM 241 N CYS A 17 -1.476 4.686 1.454 1.00 0.00 N ATOM 242 CA CYS A 17 -0.176 5.301 1.495 1.00 0.00 C ATOM 243 C CYS A 17 -0.258 6.692 0.872 1.00 0.00 C ATOM 244 O CYS A 17 0.219 7.681 1.447 1.00 0.00 O ATOM 245 CB CYS A 17 0.796 4.434 0.721 1.00 0.00 C ATOM 246 SG CYS A 17 0.748 2.670 1.197 1.00 0.00 S ATOM 0 H CYS A 17 -1.519 3.846 0.876 1.00 0.00 H new ATOM 0 HA CYS A 17 0.167 5.397 2.525 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.577 4.520 -0.343 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.807 4.814 0.871 1.00 0.00 H new ATOM 251 N LEU A 18 -0.927 6.771 -0.270 1.00 0.00 N ATOM 252 CA LEU A 18 -1.104 8.029 -0.985 1.00 0.00 C ATOM 253 C LEU A 18 -1.977 8.983 -0.174 1.00 0.00 C ATOM 254 O LEU A 18 -1.795 10.197 -0.227 1.00 0.00 O ATOM 255 CB LEU A 18 -1.731 7.777 -2.359 1.00 0.00 C ATOM 256 CG LEU A 18 -0.963 6.833 -3.294 1.00 0.00 C ATOM 257 CD1 LEU A 18 -1.710 6.652 -4.602 1.00 0.00 C ATOM 258 CD2 LEU A 18 0.449 7.347 -3.552 1.00 0.00 C ATOM 0 H LEU A 18 -1.361 5.969 -0.726 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.125 8.487 -1.127 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.731 7.371 -2.209 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.848 8.736 -2.863 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.885 5.863 -2.803 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.149 5.979 -5.251 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.694 6.228 -4.403 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.824 7.619 -5.093 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.971 6.659 -4.217 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.399 8.332 -4.016 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.989 7.418 -2.608 1.00 0.00 H new ATOM 270 N ALA A 19 -2.900 8.413 0.597 1.00 0.00 N ATOM 271 CA ALA A 19 -3.783 9.177 1.462 1.00 0.00 C ATOM 272 C ALA A 19 -2.991 9.873 2.534 1.00 0.00 C ATOM 273 O ALA A 19 -3.144 11.078 2.747 1.00 0.00 O ATOM 274 CB ALA A 19 -4.820 8.274 2.103 1.00 0.00 C ATOM 0 H ALA A 19 -3.054 7.405 0.637 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.293 9.922 0.851 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.470 8.866 2.746 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.416 7.796 1.326 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.319 7.510 2.698 1.00 0.00 H new ATOM 280 N LYS A 20 -2.127 9.122 3.195 1.00 0.00 N ATOM 281 CA LYS A 20 -1.297 9.677 4.250 1.00 0.00 C ATOM 282 C LYS A 20 -0.289 10.679 3.709 1.00 0.00 C ATOM 283 O LYS A 20 -0.032 11.699 4.335 1.00 0.00 O ATOM 284 CB LYS A 20 -0.602 8.586 5.060 1.00 0.00 C ATOM 285 CG LYS A 20 -1.539 7.783 5.944 1.00 0.00 C ATOM 286 CD LYS A 20 -0.766 6.813 6.811 1.00 0.00 C ATOM 287 CE LYS A 20 -1.657 6.193 7.874 1.00 0.00 C ATOM 288 NZ LYS A 20 -2.210 7.205 8.806 1.00 0.00 N ATOM 0 H LYS A 20 -1.982 8.128 3.020 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.966 10.213 4.924 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.094 7.907 4.375 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.166 9.044 5.683 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.118 8.458 6.574 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.250 7.236 5.325 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.338 6.027 6.189 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.066 7.331 7.288 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.477 5.660 7.392 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.086 5.456 8.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.501 6.741 9.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.484 7.920 9.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.034 7.665 8.370 1.00 0.00 H new ATOM 302 N GLY A 21 0.247 10.405 2.549 1.00 0.00 N ATOM 303 CA GLY A 21 1.208 11.315 1.965 1.00 0.00 C ATOM 304 C GLY A 21 2.494 10.625 1.606 1.00 0.00 C ATOM 305 O GLY A 21 3.580 11.220 1.645 1.00 0.00 O ATOM 0 H GLY A 21 0.042 9.574 1.994 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.780 11.770 1.072 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.414 12.123 2.667 1.00 0.00 H new ATOM 309 N PHE A 22 2.388 9.373 1.283 1.00 0.00 N ATOM 310 CA PHE A 22 3.516 8.596 0.876 1.00 0.00 C ATOM 311 C PHE A 22 3.729 8.691 -0.584 1.00 0.00 C ATOM 312 O PHE A 22 2.814 9.037 -1.338 1.00 0.00 O ATOM 313 CB PHE A 22 3.368 7.136 1.296 1.00 0.00 C ATOM 314 CG PHE A 22 3.775 6.921 2.682 1.00 0.00 C ATOM 315 CD1 PHE A 22 2.864 6.911 3.718 1.00 0.00 C ATOM 316 CD2 PHE A 22 5.095 6.735 2.952 1.00 0.00 C ATOM 317 CE1 PHE A 22 3.290 6.711 5.008 1.00 0.00 C ATOM 318 CE2 PHE A 22 5.532 6.537 4.207 1.00 0.00 C ATOM 319 CZ PHE A 22 4.635 6.522 5.259 1.00 0.00 C ATOM 0 H PHE A 22 1.508 8.858 1.295 1.00 0.00 H new ATOM 0 HA PHE A 22 4.391 9.007 1.380 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.330 6.826 1.171 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.970 6.507 0.640 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.814 7.061 3.514 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.807 6.747 2.140 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.579 6.702 5.820 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.585 6.389 4.394 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.983 6.364 6.269 1.00 0.00 H new ATOM 329 N ARG A 23 4.935 8.389 -0.990 1.00 0.00 N ATOM 330 CA ARG A 23 5.273 8.354 -2.382 1.00 0.00 C ATOM 331 C ARG A 23 4.624 7.127 -3.014 1.00 0.00 C ATOM 332 O ARG A 23 4.453 7.047 -4.237 1.00 0.00 O ATOM 333 CB ARG A 23 6.796 8.350 -2.568 1.00 0.00 C ATOM 334 CG ARG A 23 7.248 8.442 -4.020 1.00 0.00 C ATOM 335 CD ARG A 23 6.670 9.675 -4.704 1.00 0.00 C ATOM 336 NE ARG A 23 7.058 10.919 -4.031 1.00 0.00 N ATOM 337 CZ ARG A 23 6.315 12.037 -3.977 1.00 0.00 C ATOM 338 NH1 ARG A 23 5.097 12.079 -4.537 1.00 0.00 N ATOM 339 NH2 ARG A 23 6.795 13.106 -3.364 1.00 0.00 N ATOM 0 H ARG A 23 5.707 8.161 -0.363 1.00 0.00 H new ATOM 0 HA ARG A 23 4.895 9.247 -2.879 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.221 9.187 -2.013 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.202 7.438 -2.130 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.337 8.477 -4.062 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.937 7.546 -4.557 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.008 9.705 -5.740 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.583 9.600 -4.725 1.00 0.00 H new ATOM 0 HE ARG A 23 7.966 10.937 -3.566 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.725 11.256 -5.011 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.543 12.934 -4.489 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.721 13.077 -2.938 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.239 13.960 -3.317 1.00 0.00 H new ATOM 353 N GLY A 24 4.227 6.198 -2.173 1.00 0.00 N ATOM 354 CA GLY A 24 3.548 5.051 -2.655 1.00 0.00 C ATOM 355 C GLY A 24 3.573 3.950 -1.665 1.00 0.00 C ATOM 356 O GLY A 24 4.150 4.092 -0.572 1.00 0.00 O ATOM 0 H GLY A 24 4.368 6.227 -1.163 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.515 5.309 -2.888 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.010 4.717 -3.584 1.00 0.00 H new ATOM 360 N GLY A 25 2.931 2.882 -2.007 1.00 0.00 N ATOM 361 CA GLY A 25 2.837 1.759 -1.151 1.00 0.00 C ATOM 362 C GLY A 25 2.782 0.519 -1.956 1.00 0.00 C ATOM 363 O GLY A 25 2.631 0.593 -3.186 1.00 0.00 O ATOM 0 H GLY A 25 2.453 2.769 -2.901 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.695 1.730 -0.479 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.946 1.839 -0.528 1.00 0.00 H new ATOM 367 N TRP A 26 2.955 -0.596 -1.320 1.00 0.00 N ATOM 368 CA TRP A 26 2.929 -1.861 -1.985 1.00 0.00 C ATOM 369 C TRP A 26 2.763 -2.950 -0.971 1.00 0.00 C ATOM 370 O TRP A 26 3.102 -2.778 0.207 1.00 0.00 O ATOM 371 CB TRP A 26 4.235 -2.105 -2.801 1.00 0.00 C ATOM 372 CG TRP A 26 5.491 -2.357 -1.979 1.00 0.00 C ATOM 373 CD1 TRP A 26 6.210 -3.516 -1.926 1.00 0.00 C ATOM 374 CD2 TRP A 26 6.162 -1.441 -1.093 1.00 0.00 C ATOM 375 NE1 TRP A 26 7.291 -3.362 -1.090 1.00 0.00 N ATOM 376 CE2 TRP A 26 7.276 -2.107 -0.566 1.00 0.00 C ATOM 377 CE3 TRP A 26 5.928 -0.124 -0.710 1.00 0.00 C ATOM 378 CZ2 TRP A 26 8.148 -1.502 0.322 1.00 0.00 C ATOM 379 CZ3 TRP A 26 6.782 0.487 0.171 1.00 0.00 C ATOM 380 CH2 TRP A 26 7.885 -0.200 0.680 1.00 0.00 C ATOM 0 H TRP A 26 3.120 -0.655 -0.315 1.00 0.00 H new ATOM 0 HA TRP A 26 2.091 -1.862 -2.682 1.00 0.00 H new ATOM 0 HB2 TRP A 26 4.076 -2.960 -3.459 1.00 0.00 H new ATOM 0 HB3 TRP A 26 4.409 -1.239 -3.440 1.00 0.00 H new ATOM 0 HD1 TRP A 26 5.966 -4.421 -2.462 1.00 0.00 H new ATOM 0 HE1 TRP A 26 7.993 -4.076 -0.894 1.00 0.00 H new ATOM 0 HE3 TRP A 26 5.079 0.414 -1.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 9.002 -2.031 0.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 6.600 1.508 0.474 1.00 0.00 H new ATOM 0 HH2 TRP A 26 8.547 0.302 1.370 1.00 0.00 H new ATOM 391 N CYS A 27 2.224 -4.029 -1.401 1.00 0.00 N ATOM 392 CA CYS A 27 2.169 -5.199 -0.598 1.00 0.00 C ATOM 393 C CYS A 27 3.321 -6.045 -0.991 1.00 0.00 C ATOM 394 O CYS A 27 3.479 -6.344 -2.175 1.00 0.00 O ATOM 395 CB CYS A 27 0.886 -5.955 -0.834 1.00 0.00 C ATOM 396 SG CYS A 27 -0.582 -5.062 -0.325 1.00 0.00 S ATOM 0 H CYS A 27 1.805 -4.130 -2.325 1.00 0.00 H new ATOM 0 HA CYS A 27 2.207 -4.933 0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.805 -6.194 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.929 -6.902 -0.296 1.00 0.00 H new ATOM 401 N ASP A 28 4.144 -6.397 -0.051 1.00 0.00 N ATOM 402 CA ASP A 28 5.290 -7.217 -0.362 1.00 0.00 C ATOM 403 C ASP A 28 4.860 -8.683 -0.410 1.00 0.00 C ATOM 404 O ASP A 28 3.671 -8.993 -0.206 1.00 0.00 O ATOM 405 CB ASP A 28 6.452 -6.986 0.632 1.00 0.00 C ATOM 406 CG ASP A 28 6.234 -7.578 2.004 1.00 0.00 C ATOM 407 OD1 ASP A 28 6.468 -8.791 2.192 1.00 0.00 O ATOM 408 OD2 ASP A 28 5.883 -6.840 2.923 1.00 0.00 O ATOM 0 H ASP A 28 4.051 -6.136 0.931 1.00 0.00 H new ATOM 0 HA ASP A 28 5.674 -6.931 -1.341 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.364 -7.409 0.209 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.616 -5.913 0.736 1.00 0.00 H new ATOM 413 N SER A 29 5.802 -9.561 -0.672 1.00 0.00 N ATOM 414 CA SER A 29 5.568 -10.989 -0.837 1.00 0.00 C ATOM 415 C SER A 29 4.838 -11.639 0.370 1.00 0.00 C ATOM 416 O SER A 29 4.086 -12.604 0.205 1.00 0.00 O ATOM 417 CB SER A 29 6.916 -11.644 -1.069 1.00 0.00 C ATOM 418 OG SER A 29 7.649 -10.904 -2.049 1.00 0.00 O ATOM 0 H SER A 29 6.782 -9.300 -0.780 1.00 0.00 H new ATOM 0 HA SER A 29 4.901 -11.139 -1.686 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.477 -11.685 -0.135 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.779 -12.672 -1.403 1.00 0.00 H new ATOM 0 HG SER A 29 8.520 -11.329 -2.195 1.00 0.00 H new ATOM 424 N ARG A 30 5.010 -11.066 1.559 1.00 0.00 N ATOM 425 CA ARG A 30 4.406 -11.606 2.779 1.00 0.00 C ATOM 426 C ARG A 30 2.968 -11.116 2.947 1.00 0.00 C ATOM 427 O ARG A 30 2.346 -11.380 3.984 1.00 0.00 O ATOM 428 CB ARG A 30 5.196 -11.147 3.991 1.00 0.00 C ATOM 429 CG ARG A 30 6.654 -11.532 3.999 1.00 0.00 C ATOM 430 CD ARG A 30 7.389 -10.708 5.034 1.00 0.00 C ATOM 431 NE ARG A 30 7.202 -9.273 4.768 1.00 0.00 N ATOM 432 CZ ARG A 30 7.401 -8.276 5.628 1.00 0.00 C ATOM 433 NH1 ARG A 30 7.874 -8.516 6.845 1.00 0.00 N ATOM 434 NH2 ARG A 30 7.107 -7.040 5.263 1.00 0.00 N ATOM 0 H ARG A 30 5.565 -10.223 1.706 1.00 0.00 H new ATOM 0 HA ARG A 30 4.415 -12.693 2.696 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.124 -10.062 4.060 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.725 -11.555 4.886 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.759 -12.594 4.222 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.089 -11.369 3.013 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.022 -10.951 6.031 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.451 -10.953 5.017 1.00 0.00 H new ATOM 0 HE ARG A 30 6.889 -9.016 3.832 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.089 -9.472 7.129 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.023 -7.745 7.496 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.732 -6.859 4.332 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.255 -6.268 5.913 1.00 0.00 H new ATOM 448 N LYS A 31 2.459 -10.376 1.943 1.00 0.00 N ATOM 449 CA LYS A 31 1.098 -9.792 1.963 1.00 0.00 C ATOM 450 C LYS A 31 0.999 -8.656 2.976 1.00 0.00 C ATOM 451 O LYS A 31 -0.096 -8.301 3.443 1.00 0.00 O ATOM 452 CB LYS A 31 0.008 -10.854 2.229 1.00 0.00 C ATOM 453 CG LYS A 31 -0.228 -11.842 1.097 1.00 0.00 C ATOM 454 CD LYS A 31 -0.744 -11.138 -0.148 1.00 0.00 C ATOM 455 CE LYS A 31 -1.278 -12.122 -1.171 1.00 0.00 C ATOM 456 NZ LYS A 31 -2.443 -12.882 -0.654 1.00 0.00 N ATOM 0 H LYS A 31 2.979 -10.164 1.092 1.00 0.00 H new ATOM 0 HA LYS A 31 0.919 -9.385 0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.279 -11.412 3.125 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.930 -10.342 2.444 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.701 -12.362 0.865 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.946 -12.598 1.414 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.533 -10.439 0.130 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.059 -10.551 -0.593 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.567 -11.585 -2.074 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.487 -12.817 -1.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.999 -13.250 -1.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.109 -13.675 -0.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.039 -12.254 -0.077 1.00 0.00 H new ATOM 470 N VAL A 32 2.123 -8.060 3.268 1.00 0.00 N ATOM 471 CA VAL A 32 2.191 -6.969 4.210 1.00 0.00 C ATOM 472 C VAL A 32 2.176 -5.653 3.462 1.00 0.00 C ATOM 473 O VAL A 32 2.850 -5.505 2.431 1.00 0.00 O ATOM 474 CB VAL A 32 3.472 -7.066 5.092 1.00 0.00 C ATOM 475 CG1 VAL A 32 3.559 -5.922 6.095 1.00 0.00 C ATOM 476 CG2 VAL A 32 3.516 -8.397 5.817 1.00 0.00 C ATOM 0 H VAL A 32 3.022 -8.316 2.860 1.00 0.00 H new ATOM 0 HA VAL A 32 1.324 -7.027 4.868 1.00 0.00 H new ATOM 0 HB VAL A 32 4.331 -6.990 4.426 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.466 -6.028 6.690 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.583 -4.972 5.562 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.690 -5.947 6.752 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.417 -8.449 6.429 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.638 -8.493 6.456 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.525 -9.208 5.089 1.00 0.00 H new ATOM 486 N CYS A 33 1.374 -4.743 3.944 1.00 0.00 N ATOM 487 CA CYS A 33 1.301 -3.417 3.405 1.00 0.00 C ATOM 488 C CYS A 33 2.432 -2.566 3.913 1.00 0.00 C ATOM 489 O CYS A 33 2.620 -2.419 5.127 1.00 0.00 O ATOM 490 CB CYS A 33 -0.025 -2.762 3.751 1.00 0.00 C ATOM 491 SG CYS A 33 -1.363 -3.131 2.612 1.00 0.00 S ATOM 0 H CYS A 33 0.746 -4.906 4.731 1.00 0.00 H new ATOM 0 HA CYS A 33 1.382 -3.500 2.321 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.320 -3.077 4.752 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.117 -1.682 3.786 1.00 0.00 H new ATOM 496 N ASN A 34 3.196 -2.029 3.007 1.00 0.00 N ATOM 497 CA ASN A 34 4.287 -1.157 3.362 1.00 0.00 C ATOM 498 C ASN A 34 4.138 0.100 2.545 1.00 0.00 C ATOM 499 O ASN A 34 3.797 0.031 1.365 1.00 0.00 O ATOM 500 CB ASN A 34 5.658 -1.797 3.052 1.00 0.00 C ATOM 501 CG ASN A 34 5.821 -3.218 3.568 1.00 0.00 C ATOM 502 OD1 ASN A 34 6.213 -3.454 4.719 1.00 0.00 O ATOM 503 ND2 ASN A 34 5.554 -4.171 2.710 1.00 0.00 N ATOM 0 H ASN A 34 3.085 -2.180 2.004 1.00 0.00 H new ATOM 0 HA ASN A 34 4.253 -0.957 4.433 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.810 -1.796 1.973 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.442 -1.175 3.484 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.667 -5.148 2.981 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.233 -3.936 1.771 1.00 0.00 H new ATOM 510 N CYS A 35 4.285 1.231 3.159 1.00 0.00 N ATOM 511 CA CYS A 35 4.229 2.491 2.440 1.00 0.00 C ATOM 512 C CYS A 35 5.557 3.175 2.545 1.00 0.00 C ATOM 513 O CYS A 35 6.079 3.307 3.647 1.00 0.00 O ATOM 514 CB CYS A 35 3.121 3.385 2.991 1.00 0.00 C ATOM 515 SG CYS A 35 1.465 2.612 3.094 1.00 0.00 S ATOM 0 H CYS A 35 4.446 1.321 4.162 1.00 0.00 H new ATOM 0 HA CYS A 35 4.003 2.294 1.392 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.409 3.720 3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.050 4.274 2.364 1.00 0.00 H new ATOM 520 N ARG A 36 6.100 3.611 1.409 1.00 0.00 N ATOM 521 CA ARG A 36 7.390 4.290 1.364 1.00 0.00 C ATOM 522 C ARG A 36 7.794 4.546 -0.073 1.00 0.00 C ATOM 523 O ARG A 36 7.925 5.685 -0.503 1.00 0.00 O ATOM 524 CB ARG A 36 8.486 3.440 2.039 1.00 0.00 C ATOM 525 CG ARG A 36 9.839 4.098 2.112 1.00 0.00 C ATOM 526 CD ARG A 36 10.827 3.197 2.808 1.00 0.00 C ATOM 527 NE ARG A 36 12.149 3.802 2.908 1.00 0.00 N ATOM 528 CZ ARG A 36 13.223 3.204 3.429 1.00 0.00 C ATOM 529 NH1 ARG A 36 13.140 1.955 3.894 1.00 0.00 N ATOM 530 NH2 ARG A 36 14.374 3.847 3.478 1.00 0.00 N ATOM 0 H ARG A 36 5.657 3.503 0.497 1.00 0.00 H new ATOM 0 HA ARG A 36 7.287 5.234 1.899 1.00 0.00 H new ATOM 0 HB2 ARG A 36 8.163 3.192 3.050 1.00 0.00 H new ATOM 0 HB3 ARG A 36 8.583 2.500 1.496 1.00 0.00 H new ATOM 0 HG2 ARG A 36 10.193 4.328 1.107 1.00 0.00 H new ATOM 0 HG3 ARG A 36 9.761 5.044 2.647 1.00 0.00 H new ATOM 0 HD2 ARG A 36 10.460 2.962 3.807 1.00 0.00 H new ATOM 0 HD3 ARG A 36 10.901 2.254 2.266 1.00 0.00 H new ATOM 0 HE ARG A 36 12.262 4.752 2.554 1.00 0.00 H new ATOM 0 HH11 ARG A 36 12.253 1.453 3.852 1.00 0.00 H new ATOM 0 HH12 ARG A 36 13.964 1.503 4.291 1.00 0.00 H new ATOM 0 HH21 ARG A 36 14.442 4.799 3.118 1.00 0.00 H new ATOM 0 HH22 ARG A 36 15.196 3.392 3.876 1.00 0.00 H new ATOM 544 N ARG A 37 7.944 3.469 -0.800 1.00 0.00 N ATOM 545 CA ARG A 37 8.505 3.478 -2.127 1.00 0.00 C ATOM 546 C ARG A 37 7.549 4.075 -3.163 1.00 0.00 C ATOM 547 O ARG A 37 7.953 5.026 -3.871 1.00 0.00 O ATOM 548 CB ARG A 37 8.973 2.064 -2.503 1.00 0.00 C ATOM 549 CG ARG A 37 7.909 1.112 -2.983 1.00 0.00 C ATOM 550 CD ARG A 37 8.494 -0.218 -3.414 1.00 0.00 C ATOM 551 NE ARG A 37 9.411 -0.099 -4.544 1.00 0.00 N ATOM 552 CZ ARG A 37 9.995 -1.129 -5.147 1.00 0.00 C ATOM 553 NH1 ARG A 37 9.790 -2.364 -4.699 1.00 0.00 N ATOM 554 NH2 ARG A 37 10.781 -0.926 -6.198 1.00 0.00 N ATOM 555 OXT ARG A 37 6.387 3.631 -3.252 1.00 0.00 O ATOM 0 H ARG A 37 7.673 2.540 -0.479 1.00 0.00 H new ATOM 0 HA ARG A 37 9.374 4.136 -2.126 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.731 2.151 -3.282 1.00 0.00 H new ATOM 0 HB3 ARG A 37 9.459 1.622 -1.633 1.00 0.00 H new ATOM 0 HG2 ARG A 37 7.182 0.948 -2.187 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.371 1.560 -3.819 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.020 -0.667 -2.572 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.683 -0.896 -3.681 1.00 0.00 H new ATOM 0 HE ARG A 37 9.617 0.837 -4.894 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.185 -2.520 -3.893 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.238 -3.155 -5.161 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.937 0.021 -6.543 1.00 0.00 H new ATOM 0 HH22 ARG A 37 11.229 -1.717 -6.660 1.00 0.00 H new