USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 274 hydrogens (24 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+ 170:sc= 0 (180deg=-0.108) USER MOD Single : A 3 ASN : amide:sc= -0.324 K(o=-0.32,f=-2.4!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.649 K(o=-0.65,f=-4!) USER MOD Single : A 11 GLN : amide:sc=-0.00853 K(o=-0.0085,f=-1.4) USER MOD Single : A 12 ASN : amide:sc= -0.755 K(o=-0.75,f=-3.6!) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 28 MET CE :methyl 135:sc= -1.66 (180deg=-4.3!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 49:sc= 0.296 USER MOD Single : A 39 FUC O2 : rot 24:sc= 0.0134 USER MOD Single : A 39 FUC O4 : rot 29:sc= 0.0418 USER MOD Single : A 40 NAG O3 : rot 9:sc= 0.696 USER MOD Single : A 40 NAG O4 : rot 160:sc= 0 USER MOD Single : A 40 NAG O6 : rot -23:sc= 0.106 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.209 7.762 -1.015 1.00 0.00 N ATOM 2 CA ASP A 1 -10.140 8.587 -1.567 1.00 0.00 C ATOM 3 C ASP A 1 -8.899 7.748 -1.854 1.00 0.00 C ATOM 4 O ASP A 1 -7.773 8.185 -1.614 1.00 0.00 O ATOM 5 CB ASP A 1 -9.794 9.721 -0.601 1.00 0.00 C ATOM 6 CG ASP A 1 -10.779 10.871 -0.682 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.029 11.361 -1.803 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.301 11.281 0.377 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.977 8.373 -0.671 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.575 7.128 -1.754 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.838 7.195 -0.226 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.491 9.015 -2.506 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.775 9.334 0.418 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -8.792 10.089 -0.821 1.00 0.00 H new ATOM 13 N VAL A 2 -9.112 6.542 -2.368 1.00 0.00 N ATOM 14 CA VAL A 2 -8.011 5.641 -2.688 1.00 0.00 C ATOM 15 C VAL A 2 -7.250 5.236 -1.429 1.00 0.00 C ATOM 16 O VAL A 2 -6.585 6.059 -0.801 1.00 0.00 O ATOM 17 CB VAL A 2 -7.028 6.285 -3.682 1.00 0.00 C ATOM 18 CG1 VAL A 2 -6.002 5.268 -4.156 1.00 0.00 C ATOM 19 CG2 VAL A 2 -7.778 6.886 -4.861 1.00 0.00 C ATOM 0 H VAL A 2 -10.038 6.165 -2.572 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.450 4.755 -3.146 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.498 7.088 -3.170 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.316 5.743 -4.858 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.442 4.891 -3.301 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.511 4.440 -4.650 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.067 7.337 -5.553 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.337 6.103 -5.374 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.468 7.649 -4.502 1.00 0.00 H new ATOM 29 N ASN A 3 -7.355 3.962 -1.066 1.00 0.00 N ATOM 30 CA ASN A 3 -6.677 3.446 0.118 1.00 0.00 C ATOM 31 C ASN A 3 -5.218 3.119 -0.189 1.00 0.00 C ATOM 32 O ASN A 3 -4.905 2.561 -1.240 1.00 0.00 O ATOM 33 CB ASN A 3 -7.397 2.199 0.641 1.00 0.00 C ATOM 34 CG ASN A 3 -7.902 2.374 2.059 1.00 0.00 C ATOM 35 OD1 ASN A 3 -8.002 3.494 2.561 1.00 0.00 O ATOM 36 ND2 ASN A 3 -8.223 1.265 2.714 1.00 0.00 N ATOM 0 H ASN A 3 -7.903 3.268 -1.574 1.00 0.00 H new ATOM 0 HA ASN A 3 -6.701 4.218 0.887 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -8.236 1.966 -0.014 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.717 1.348 0.603 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -8.568 1.320 3.672 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -8.124 0.357 2.259 1.00 0.00 H new ATOM 43 N GLU A 4 -4.332 3.468 0.738 1.00 0.00 N ATOM 44 CA GLU A 4 -2.906 3.211 0.568 1.00 0.00 C ATOM 45 C GLU A 4 -2.380 2.313 1.684 1.00 0.00 C ATOM 46 O GLU A 4 -2.192 1.112 1.491 1.00 0.00 O ATOM 47 CB GLU A 4 -2.127 4.527 0.543 1.00 0.00 C ATOM 48 CG GLU A 4 -2.020 5.145 -0.842 1.00 0.00 C ATOM 49 CD GLU A 4 -2.610 6.540 -0.908 1.00 0.00 C ATOM 50 OE1 GLU A 4 -3.853 6.658 -0.934 1.00 0.00 O ATOM 51 OE2 GLU A 4 -1.829 7.515 -0.934 1.00 0.00 O ATOM 0 H GLU A 4 -4.576 3.929 1.614 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.765 2.698 -0.383 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.610 5.238 1.213 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.124 4.353 0.933 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.972 5.184 -1.138 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.531 4.505 -1.561 1.00 0.00 H new ATOM 58 N CYS A 5 -2.147 2.905 2.849 1.00 0.00 N ATOM 59 CA CYS A 5 -1.645 2.162 3.998 1.00 0.00 C ATOM 60 C CYS A 5 -2.370 2.582 5.274 1.00 0.00 C ATOM 61 O CYS A 5 -1.835 3.337 6.086 1.00 0.00 O ATOM 62 CB CYS A 5 -0.138 2.376 4.152 1.00 0.00 C ATOM 63 SG CYS A 5 0.790 0.859 4.550 1.00 0.00 S ATOM 0 H CYS A 5 -2.298 3.899 3.023 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.835 1.102 3.828 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.255 2.798 3.227 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.036 3.112 4.937 1.00 0.00 H new ATOM 68 N ILE A 6 -3.591 2.086 5.443 1.00 0.00 N ATOM 69 CA ILE A 6 -4.391 2.409 6.618 1.00 0.00 C ATOM 70 C ILE A 6 -4.517 1.208 7.546 1.00 0.00 C ATOM 71 O ILE A 6 -4.003 1.217 8.666 1.00 0.00 O ATOM 72 CB ILE A 6 -5.800 2.889 6.228 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.721 3.913 5.093 1.00 0.00 C ATOM 74 CG2 ILE A 6 -6.512 3.480 7.435 1.00 0.00 C ATOM 75 CD1 ILE A 6 -4.918 5.146 5.445 1.00 0.00 C ATOM 0 H ILE A 6 -4.048 1.459 4.781 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.872 3.215 7.137 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.374 2.032 5.877 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.278 3.439 4.217 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.731 4.214 4.816 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.507 3.815 7.142 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.598 2.722 8.214 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.941 4.327 7.815 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.905 5.827 4.594 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.373 5.644 6.301 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.897 4.857 5.694 1.00 0.00 H new ATOM 87 N SER A 7 -5.204 0.175 7.073 1.00 0.00 N ATOM 88 CA SER A 7 -5.402 -1.037 7.856 1.00 0.00 C ATOM 89 C SER A 7 -4.555 -2.183 7.309 1.00 0.00 C ATOM 90 O SER A 7 -5.073 -3.250 6.978 1.00 0.00 O ATOM 91 CB SER A 7 -6.880 -1.431 7.858 1.00 0.00 C ATOM 92 OG SER A 7 -7.238 -2.066 9.074 1.00 0.00 O ATOM 0 H SER A 7 -5.634 0.153 6.148 1.00 0.00 H new ATOM 0 HA SER A 7 -5.087 -0.835 8.880 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.496 -0.544 7.713 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.082 -2.100 7.022 1.00 0.00 H new ATOM 0 HG SER A 7 -8.188 -2.306 9.050 1.00 0.00 H new ATOM 98 N ASN A 8 -3.249 -1.955 7.218 1.00 0.00 N ATOM 99 CA ASN A 8 -2.327 -2.968 6.714 1.00 0.00 C ATOM 100 C ASN A 8 -2.741 -3.436 5.319 1.00 0.00 C ATOM 101 O ASN A 8 -3.490 -4.403 5.177 1.00 0.00 O ATOM 102 CB ASN A 8 -2.279 -4.158 7.673 1.00 0.00 C ATOM 103 CG ASN A 8 -1.338 -5.244 7.209 1.00 0.00 C ATOM 104 OD1 ASN A 8 -0.699 -5.128 6.164 1.00 0.00 O ATOM 105 ND2 ASN A 8 -1.253 -6.309 7.990 1.00 0.00 N ATOM 0 H ASN A 8 -2.804 -1.077 7.487 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.334 -2.523 6.646 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.970 -3.812 8.659 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.281 -4.573 7.781 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.637 -7.081 7.735 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.804 -6.358 8.847 1.00 0.00 H new ATOM 112 N PRO A 9 -2.256 -2.755 4.266 1.00 0.00 N ATOM 113 CA PRO A 9 -2.582 -3.109 2.880 1.00 0.00 C ATOM 114 C PRO A 9 -2.046 -4.483 2.493 1.00 0.00 C ATOM 115 O PRO A 9 -2.711 -5.242 1.789 1.00 0.00 O ATOM 116 CB PRO A 9 -1.895 -2.018 2.052 1.00 0.00 C ATOM 117 CG PRO A 9 -0.832 -1.468 2.940 1.00 0.00 C ATOM 118 CD PRO A 9 -1.357 -1.590 4.342 1.00 0.00 C ATOM 0 HA PRO A 9 -3.659 -3.164 2.721 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.470 -2.427 1.136 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.602 -1.243 1.757 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.099 -2.022 2.823 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.617 -0.428 2.693 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.553 -1.748 5.061 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.889 -0.691 4.652 1.00 0.00 H new ATOM 126 N CYS A 10 -0.841 -4.795 2.957 1.00 0.00 N ATOM 127 CA CYS A 10 -0.219 -6.080 2.657 1.00 0.00 C ATOM 128 C CYS A 10 -0.938 -7.210 3.383 1.00 0.00 C ATOM 129 O CYS A 10 -1.514 -7.009 4.452 1.00 0.00 O ATOM 130 CB CYS A 10 1.261 -6.065 3.043 1.00 0.00 C ATOM 131 SG CYS A 10 2.127 -4.513 2.632 1.00 0.00 S ATOM 0 H CYS A 10 -0.276 -4.178 3.541 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.299 -6.251 1.583 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.347 -6.243 4.115 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.764 -6.892 2.542 1.00 0.00 H new ATOM 136 N GLN A 11 -0.909 -8.399 2.790 1.00 0.00 N ATOM 137 CA GLN A 11 -1.566 -9.560 3.371 1.00 0.00 C ATOM 138 C GLN A 11 -0.563 -10.664 3.689 1.00 0.00 C ATOM 139 O GLN A 11 -0.909 -11.845 3.685 1.00 0.00 O ATOM 140 CB GLN A 11 -2.624 -10.089 2.406 1.00 0.00 C ATOM 141 CG GLN A 11 -3.983 -9.427 2.561 1.00 0.00 C ATOM 142 CD GLN A 11 -4.756 -9.953 3.754 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.319 -10.883 4.431 1.00 0.00 O ATOM 144 NE2 GLN A 11 -5.914 -9.357 4.018 1.00 0.00 N ATOM 0 H GLN A 11 -0.436 -8.582 1.905 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.038 -9.251 4.304 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.274 -9.944 1.384 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.734 -11.163 2.556 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.849 -8.350 2.666 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.567 -9.588 1.655 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.238 -8.589 3.430 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.479 -9.667 4.809 1.00 0.00 H new ATOM 153 N ASN A 12 0.681 -10.281 3.958 1.00 0.00 N ATOM 154 CA ASN A 12 1.721 -11.255 4.267 1.00 0.00 C ATOM 155 C ASN A 12 2.736 -10.707 5.270 1.00 0.00 C ATOM 156 O ASN A 12 3.818 -11.270 5.436 1.00 0.00 O ATOM 157 CB ASN A 12 2.431 -11.683 2.983 1.00 0.00 C ATOM 158 CG ASN A 12 1.802 -12.903 2.356 1.00 0.00 C ATOM 159 OD1 ASN A 12 0.999 -13.596 2.979 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.167 -13.169 1.113 1.00 0.00 N ATOM 0 H ASN A 12 0.992 -9.310 3.968 1.00 0.00 H new ATOM 0 HA ASN A 12 1.240 -12.119 4.725 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.411 -10.860 2.269 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.479 -11.890 3.202 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.779 -13.979 0.630 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.837 -12.564 0.638 1.00 0.00 H new ATOM 167 N ASP A 13 2.388 -9.610 5.939 1.00 0.00 N ATOM 168 CA ASP A 13 3.276 -8.997 6.923 1.00 0.00 C ATOM 169 C ASP A 13 4.449 -8.315 6.233 1.00 0.00 C ATOM 170 O ASP A 13 5.608 -8.531 6.586 1.00 0.00 O ATOM 171 CB ASP A 13 3.787 -10.047 7.916 1.00 0.00 C ATOM 172 CG ASP A 13 4.241 -9.432 9.225 1.00 0.00 C ATOM 173 OD1 ASP A 13 3.471 -8.639 9.807 1.00 0.00 O ATOM 174 OD2 ASP A 13 5.366 -9.744 9.668 1.00 0.00 O ATOM 0 H ASP A 13 1.497 -9.128 5.817 1.00 0.00 H new ATOM 0 HA ASP A 13 2.708 -8.245 7.472 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.997 -10.772 8.113 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.617 -10.594 7.468 1.00 0.00 H new ATOM 179 N ALA A 14 4.134 -7.491 5.242 1.00 0.00 N ATOM 180 CA ALA A 14 5.149 -6.773 4.488 1.00 0.00 C ATOM 181 C ALA A 14 5.453 -5.420 5.123 1.00 0.00 C ATOM 182 O ALA A 14 4.776 -5.000 6.063 1.00 0.00 O ATOM 183 CB ALA A 14 4.690 -6.597 3.050 1.00 0.00 C ATOM 0 H ALA A 14 3.177 -7.304 4.942 1.00 0.00 H new ATOM 0 HA ALA A 14 6.069 -7.358 4.501 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.453 -6.059 2.488 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.528 -7.575 2.597 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.759 -6.031 3.032 1.00 0.00 H new ATOM 189 N THR A 15 6.471 -4.743 4.604 1.00 0.00 N ATOM 190 CA THR A 15 6.860 -3.436 5.123 1.00 0.00 C ATOM 191 C THR A 15 6.262 -2.317 4.276 1.00 0.00 C ATOM 192 O THR A 15 6.335 -2.346 3.047 1.00 0.00 O ATOM 193 CB THR A 15 8.386 -3.311 5.161 1.00 0.00 C ATOM 194 OG1 THR A 15 8.944 -4.251 6.062 1.00 0.00 O ATOM 195 CG2 THR A 15 8.868 -1.937 5.579 1.00 0.00 C ATOM 0 H THR A 15 7.041 -5.076 3.826 1.00 0.00 H new ATOM 0 HA THR A 15 6.473 -3.344 6.138 1.00 0.00 H new ATOM 0 HB THR A 15 8.714 -3.498 4.138 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.958 -1.920 5.584 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.497 -1.192 4.876 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.497 -1.710 6.578 1.00 0.00 H new ATOM 202 N CYS A 16 5.668 -1.330 4.942 1.00 0.00 N ATOM 203 CA CYS A 16 5.057 -0.201 4.252 1.00 0.00 C ATOM 204 C CYS A 16 5.986 1.008 4.258 1.00 0.00 C ATOM 205 O CYS A 16 6.529 1.380 5.298 1.00 0.00 O ATOM 206 CB CYS A 16 3.723 0.163 4.906 1.00 0.00 C ATOM 207 SG CYS A 16 2.671 1.256 3.896 1.00 0.00 S ATOM 0 H CYS A 16 5.598 -1.291 5.959 1.00 0.00 H new ATOM 0 HA CYS A 16 4.878 -0.494 3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.174 -0.754 5.121 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.920 0.648 5.862 1.00 0.00 H new ATOM 212 N LEU A 17 6.166 1.617 3.090 1.00 0.00 N ATOM 213 CA LEU A 17 7.031 2.784 2.962 1.00 0.00 C ATOM 214 C LEU A 17 6.242 3.995 2.473 1.00 0.00 C ATOM 215 O LEU A 17 5.340 3.868 1.645 1.00 0.00 O ATOM 216 CB LEU A 17 8.185 2.485 2.000 1.00 0.00 C ATOM 217 CG LEU A 17 9.576 2.829 2.532 1.00 0.00 C ATOM 218 CD1 LEU A 17 9.675 4.314 2.849 1.00 0.00 C ATOM 219 CD2 LEU A 17 9.893 1.998 3.766 1.00 0.00 C ATOM 0 H LEU A 17 5.724 1.322 2.219 1.00 0.00 H new ATOM 0 HA LEU A 17 7.439 3.015 3.946 1.00 0.00 H new ATOM 0 HB2 LEU A 17 8.161 1.425 1.747 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.019 3.038 1.075 1.00 0.00 H new ATOM 0 HG LEU A 17 10.308 2.594 1.760 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.672 4.540 3.226 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.490 4.892 1.944 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.934 4.575 3.604 1.00 0.00 H new ATOM 0 HD21 LEU A 17 10.887 2.255 4.132 1.00 0.00 H new ATOM 0 HD22 LEU A 17 9.156 2.203 4.542 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.864 0.939 3.509 1.00 0.00 H new ATOM 231 N ASP A 18 6.587 5.168 2.992 1.00 0.00 N ATOM 232 CA ASP A 18 5.912 6.403 2.609 1.00 0.00 C ATOM 233 C ASP A 18 6.732 7.175 1.581 1.00 0.00 C ATOM 234 O ASP A 18 7.854 7.600 1.860 1.00 0.00 O ATOM 235 CB ASP A 18 5.661 7.275 3.841 1.00 0.00 C ATOM 236 CG ASP A 18 4.269 7.083 4.411 1.00 0.00 C ATOM 237 OD1 ASP A 18 3.748 5.950 4.336 1.00 0.00 O ATOM 238 OD2 ASP A 18 3.700 8.064 4.934 1.00 0.00 O ATOM 0 H ASP A 18 7.331 5.290 3.679 1.00 0.00 H new ATOM 0 HA ASP A 18 4.955 6.140 2.159 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.400 7.039 4.607 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.801 8.323 3.576 1.00 0.00 H new ATOM 243 N GLN A 19 6.166 7.356 0.393 1.00 0.00 N ATOM 244 CA GLN A 19 6.844 8.078 -0.676 1.00 0.00 C ATOM 245 C GLN A 19 6.288 9.491 -0.818 1.00 0.00 C ATOM 246 O GLN A 19 6.899 10.459 -0.365 1.00 0.00 O ATOM 247 CB GLN A 19 6.703 7.324 -2.000 1.00 0.00 C ATOM 248 CG GLN A 19 7.496 6.028 -2.051 1.00 0.00 C ATOM 249 CD GLN A 19 8.049 5.737 -3.432 1.00 0.00 C ATOM 250 OE1 GLN A 19 9.248 5.513 -3.599 1.00 0.00 O ATOM 251 NE2 GLN A 19 7.175 5.741 -4.432 1.00 0.00 N ATOM 0 H GLN A 19 5.238 7.012 0.146 1.00 0.00 H new ATOM 0 HA GLN A 19 7.901 8.149 -0.418 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.650 7.102 -2.172 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.029 7.972 -2.814 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.319 6.082 -1.338 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.857 5.203 -1.738 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.190 5.932 -4.248 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.489 5.553 -5.384 1.00 0.00 H new ATOM 260 N ILE A 20 5.125 9.600 -1.448 1.00 0.00 N ATOM 261 CA ILE A 20 4.482 10.891 -1.650 1.00 0.00 C ATOM 262 C ILE A 20 2.971 10.786 -1.482 1.00 0.00 C ATOM 263 O ILE A 20 2.398 11.349 -0.548 1.00 0.00 O ATOM 264 CB ILE A 20 4.792 11.462 -3.047 1.00 0.00 C ATOM 265 CG1 ILE A 20 6.293 11.393 -3.329 1.00 0.00 C ATOM 266 CG2 ILE A 20 4.291 12.894 -3.157 1.00 0.00 C ATOM 267 CD1 ILE A 20 6.711 10.149 -4.081 1.00 0.00 C ATOM 0 H ILE A 20 4.607 8.808 -1.828 1.00 0.00 H new ATOM 0 HA ILE A 20 4.884 11.564 -0.893 1.00 0.00 H new ATOM 0 HB ILE A 20 4.274 10.859 -3.793 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.587 12.271 -3.904 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.834 11.435 -2.384 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.517 13.283 -4.150 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.213 12.916 -2.996 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.783 13.510 -2.405 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.788 10.168 -4.246 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.449 9.266 -3.498 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.198 10.115 -5.042 1.00 0.00 H new ATOM 279 N GLY A 21 2.334 10.063 -2.392 1.00 0.00 N ATOM 280 CA GLY A 21 0.894 9.894 -2.331 1.00 0.00 C ATOM 281 C GLY A 21 0.459 8.485 -2.685 1.00 0.00 C ATOM 282 O GLY A 21 -0.647 8.275 -3.182 1.00 0.00 O ATOM 0 H GLY A 21 2.788 9.589 -3.173 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.545 10.137 -1.327 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.419 10.599 -3.013 1.00 0.00 H new ATOM 286 N GLU A 22 1.332 7.516 -2.427 1.00 0.00 N ATOM 287 CA GLU A 22 1.032 6.119 -2.720 1.00 0.00 C ATOM 288 C GLU A 22 1.571 5.205 -1.626 1.00 0.00 C ATOM 289 O GLU A 22 2.304 5.646 -0.740 1.00 0.00 O ATOM 290 CB GLU A 22 1.626 5.720 -4.073 1.00 0.00 C ATOM 291 CG GLU A 22 3.047 6.217 -4.285 1.00 0.00 C ATOM 292 CD GLU A 22 3.546 5.972 -5.695 1.00 0.00 C ATOM 293 OE1 GLU A 22 3.266 4.885 -6.243 1.00 0.00 O ATOM 294 OE2 GLU A 22 4.217 6.867 -6.252 1.00 0.00 O ATOM 0 H GLU A 22 2.252 7.673 -2.016 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.052 6.008 -2.760 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.613 4.634 -4.160 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.991 6.110 -4.868 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.091 7.284 -4.068 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.711 5.721 -3.577 1.00 0.00 H new ATOM 301 N PHE A 23 1.203 3.930 -1.694 1.00 0.00 N ATOM 302 CA PHE A 23 1.649 2.953 -0.708 1.00 0.00 C ATOM 303 C PHE A 23 2.772 2.085 -1.268 1.00 0.00 C ATOM 304 O PHE A 23 2.711 1.636 -2.413 1.00 0.00 O ATOM 305 CB PHE A 23 0.480 2.076 -0.264 1.00 0.00 C ATOM 306 CG PHE A 23 -0.079 1.226 -1.364 1.00 0.00 C ATOM 307 CD1 PHE A 23 0.453 -0.026 -1.624 1.00 0.00 C ATOM 308 CD2 PHE A 23 -1.134 1.678 -2.136 1.00 0.00 C ATOM 309 CE1 PHE A 23 -0.060 -0.814 -2.637 1.00 0.00 C ATOM 310 CE2 PHE A 23 -1.652 0.897 -3.151 1.00 0.00 C ATOM 311 CZ PHE A 23 -1.114 -0.352 -3.402 1.00 0.00 C ATOM 0 H PHE A 23 0.597 3.549 -2.421 1.00 0.00 H new ATOM 0 HA PHE A 23 2.034 3.496 0.156 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.808 1.432 0.552 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.312 2.712 0.131 1.00 0.00 H new ATOM 0 HD1 PHE A 23 1.277 -0.390 -1.029 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.558 2.653 -1.943 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.362 -1.789 -2.830 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.476 1.261 -3.747 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.517 -0.965 -4.194 1.00 0.00 H new ATOM 321 N GLN A 24 3.795 1.851 -0.453 1.00 0.00 N ATOM 322 CA GLN A 24 4.932 1.035 -0.865 1.00 0.00 C ATOM 323 C GLN A 24 5.043 -0.216 0.000 1.00 0.00 C ATOM 324 O GLN A 24 5.668 -0.196 1.061 1.00 0.00 O ATOM 325 CB GLN A 24 6.226 1.848 -0.783 1.00 0.00 C ATOM 326 CG GLN A 24 6.680 2.405 -2.123 1.00 0.00 C ATOM 327 CD GLN A 24 7.477 1.401 -2.932 1.00 0.00 C ATOM 328 OE1 GLN A 24 6.913 0.508 -3.564 1.00 0.00 O ATOM 329 NE2 GLN A 24 8.798 1.543 -2.914 1.00 0.00 N ATOM 0 H GLN A 24 3.860 2.215 0.498 1.00 0.00 H new ATOM 0 HA GLN A 24 4.773 0.726 -1.898 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.083 2.673 -0.085 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.016 1.218 -0.374 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.807 2.718 -2.697 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.287 3.295 -1.956 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.222 2.298 -2.376 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.388 0.897 -3.438 1.00 0.00 H new ATOM 338 N CYS A 25 4.433 -1.303 -0.460 1.00 0.00 N ATOM 339 CA CYS A 25 4.462 -2.564 0.271 1.00 0.00 C ATOM 340 C CYS A 25 5.661 -3.408 -0.148 1.00 0.00 C ATOM 341 O CYS A 25 5.795 -3.777 -1.315 1.00 0.00 O ATOM 342 CB CYS A 25 3.167 -3.343 0.033 1.00 0.00 C ATOM 343 SG CYS A 25 3.089 -4.943 0.898 1.00 0.00 S ATOM 0 H CYS A 25 3.912 -1.336 -1.336 1.00 0.00 H new ATOM 0 HA CYS A 25 4.553 -2.339 1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.324 -2.730 0.350 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.051 -3.515 -1.037 1.00 0.00 H new ATOM 348 N ILE A 26 6.529 -3.713 0.811 1.00 0.00 N ATOM 349 CA ILE A 26 7.715 -4.516 0.540 1.00 0.00 C ATOM 350 C ILE A 26 7.422 -6.000 0.726 1.00 0.00 C ATOM 351 O ILE A 26 7.152 -6.455 1.839 1.00 0.00 O ATOM 352 CB ILE A 26 8.889 -4.118 1.453 1.00 0.00 C ATOM 353 CG1 ILE A 26 9.060 -2.598 1.469 1.00 0.00 C ATOM 354 CG2 ILE A 26 10.172 -4.796 0.994 1.00 0.00 C ATOM 355 CD1 ILE A 26 10.075 -2.114 2.480 1.00 0.00 C ATOM 0 H ILE A 26 6.433 -3.416 1.782 1.00 0.00 H new ATOM 0 HA ILE A 26 7.995 -4.327 -0.496 1.00 0.00 H new ATOM 0 HB ILE A 26 8.668 -4.450 2.467 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.361 -2.264 0.476 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.097 -2.135 1.683 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.992 -4.504 1.650 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.045 -5.878 1.031 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.399 -4.492 -0.028 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.144 -1.027 2.435 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.765 -2.417 3.480 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.049 -2.549 2.254 1.00 0.00 H new ATOM 367 N CYS A 27 7.471 -6.748 -0.371 1.00 0.00 N ATOM 368 CA CYS A 27 7.207 -8.179 -0.338 1.00 0.00 C ATOM 369 C CYS A 27 8.381 -8.941 0.267 1.00 0.00 C ATOM 370 O CYS A 27 9.430 -8.363 0.550 1.00 0.00 O ATOM 371 CB CYS A 27 6.931 -8.690 -1.751 1.00 0.00 C ATOM 372 SG CYS A 27 5.807 -7.634 -2.720 1.00 0.00 S ATOM 0 H CYS A 27 7.692 -6.383 -1.297 1.00 0.00 H new ATOM 0 HA CYS A 27 6.331 -8.348 0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.877 -8.780 -2.284 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.505 -9.691 -1.687 1.00 0.00 H new ATOM 377 N MET A 28 8.195 -10.242 0.457 1.00 0.00 N ATOM 378 CA MET A 28 9.236 -11.090 1.022 1.00 0.00 C ATOM 379 C MET A 28 10.379 -11.273 0.025 1.00 0.00 C ATOM 380 O MET A 28 10.277 -10.850 -1.128 1.00 0.00 O ATOM 381 CB MET A 28 8.651 -12.449 1.415 1.00 0.00 C ATOM 382 CG MET A 28 8.600 -12.674 2.918 1.00 0.00 C ATOM 383 SD MET A 28 8.707 -14.418 3.363 1.00 0.00 S ATOM 384 CE MET A 28 10.338 -14.478 4.101 1.00 0.00 C ATOM 0 H MET A 28 7.331 -10.733 0.227 1.00 0.00 H new ATOM 0 HA MET A 28 9.633 -10.606 1.914 1.00 0.00 H new ATOM 0 HB2 MET A 28 7.643 -12.534 1.008 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.247 -13.239 0.957 1.00 0.00 H new ATOM 0 HG2 MET A 28 9.419 -12.132 3.391 1.00 0.00 H new ATOM 0 HG3 MET A 28 7.673 -12.259 3.312 1.00 0.00 H new ATOM 0 HE1 MET A 28 10.298 -15.053 5.026 1.00 0.00 H new ATOM 0 HE2 MET A 28 11.033 -14.953 3.409 1.00 0.00 H new ATOM 0 HE3 MET A 28 10.677 -13.465 4.318 1.00 0.00 H new ATOM 394 N PRO A 29 11.486 -11.907 0.450 1.00 0.00 N ATOM 395 CA PRO A 29 12.640 -12.137 -0.421 1.00 0.00 C ATOM 396 C PRO A 29 12.374 -13.221 -1.461 1.00 0.00 C ATOM 397 O PRO A 29 12.980 -14.294 -1.426 1.00 0.00 O ATOM 398 CB PRO A 29 13.731 -12.577 0.551 1.00 0.00 C ATOM 399 CG PRO A 29 12.996 -13.205 1.684 1.00 0.00 C ATOM 400 CD PRO A 29 11.699 -12.449 1.807 1.00 0.00 C ATOM 0 HA PRO A 29 12.901 -11.251 -1.000 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.417 -13.284 0.083 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.328 -11.729 0.887 1.00 0.00 H new ATOM 0 HG2 PRO A 29 12.815 -14.263 1.493 1.00 0.00 H new ATOM 0 HG3 PRO A 29 13.573 -13.142 2.606 1.00 0.00 H new ATOM 0 HD2 PRO A 29 10.881 -13.102 2.111 1.00 0.00 H new ATOM 0 HD3 PRO A 29 11.766 -11.655 2.550 1.00 0.00 H new ATOM 408 N GLY A 30 11.463 -12.933 -2.385 1.00 0.00 N ATOM 409 CA GLY A 30 11.130 -13.891 -3.424 1.00 0.00 C ATOM 410 C GLY A 30 9.635 -14.111 -3.554 1.00 0.00 C ATOM 411 O GLY A 30 9.181 -15.241 -3.734 1.00 0.00 O ATOM 0 H GLY A 30 10.949 -12.053 -2.433 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.527 -13.541 -4.377 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.616 -14.842 -3.206 1.00 0.00 H new ATOM 415 N TYR A 31 8.867 -13.029 -3.463 1.00 0.00 N ATOM 416 CA TYR A 31 7.415 -13.111 -3.572 1.00 0.00 C ATOM 417 C TYR A 31 6.922 -12.402 -4.830 1.00 0.00 C ATOM 418 O TYR A 31 7.719 -11.913 -5.631 1.00 0.00 O ATOM 419 CB TYR A 31 6.758 -12.495 -2.336 1.00 0.00 C ATOM 420 CG TYR A 31 6.485 -13.493 -1.232 1.00 0.00 C ATOM 421 CD1 TYR A 31 7.502 -14.292 -0.727 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.212 -13.634 -0.696 1.00 0.00 C ATOM 423 CE1 TYR A 31 7.258 -15.205 0.282 1.00 0.00 C ATOM 424 CE2 TYR A 31 4.959 -14.544 0.313 1.00 0.00 C ATOM 425 CZ TYR A 31 5.985 -15.327 0.797 1.00 0.00 C ATOM 426 OH TYR A 31 5.738 -16.234 1.802 1.00 0.00 O ATOM 0 H TYR A 31 9.226 -12.086 -3.314 1.00 0.00 H new ATOM 0 HA TYR A 31 7.138 -14.163 -3.639 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.402 -11.705 -1.949 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.819 -12.026 -2.630 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.500 -14.199 -1.129 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.406 -13.022 -1.074 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.060 -15.819 0.665 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.963 -14.641 0.720 1.00 0.00 H new ATOM 0 HH TYR A 31 4.792 -16.194 2.053 1.00 0.00 H new ATOM 436 N GLU A 32 5.605 -12.351 -4.994 1.00 0.00 N ATOM 437 CA GLU A 32 5.003 -11.702 -6.154 1.00 0.00 C ATOM 438 C GLU A 32 3.632 -11.129 -5.810 1.00 0.00 C ATOM 439 O GLU A 32 3.183 -11.213 -4.667 1.00 0.00 O ATOM 440 CB GLU A 32 4.878 -12.695 -7.311 1.00 0.00 C ATOM 441 CG GLU A 32 4.204 -14.000 -6.922 1.00 0.00 C ATOM 442 CD GLU A 32 4.814 -15.201 -7.617 1.00 0.00 C ATOM 443 OE1 GLU A 32 5.086 -15.108 -8.833 1.00 0.00 O ATOM 444 OE2 GLU A 32 5.019 -16.234 -6.947 1.00 0.00 O ATOM 0 H GLU A 32 4.933 -12.751 -4.339 1.00 0.00 H new ATOM 0 HA GLU A 32 5.653 -10.881 -6.456 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.312 -12.230 -8.118 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.872 -12.912 -7.702 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.276 -14.134 -5.843 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.143 -13.944 -7.166 1.00 0.00 H new ATOM 451 N GLY A 33 2.970 -10.549 -6.807 1.00 0.00 N ATOM 452 CA GLY A 33 1.655 -9.973 -6.590 1.00 0.00 C ATOM 453 C GLY A 33 1.701 -8.470 -6.399 1.00 0.00 C ATOM 454 O GLY A 33 2.762 -7.855 -6.508 1.00 0.00 O ATOM 0 H GLY A 33 3.321 -10.468 -7.761 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.015 -10.208 -7.440 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.201 -10.433 -5.712 1.00 0.00 H new ATOM 458 N VAL A 34 0.546 -7.877 -6.111 1.00 0.00 N ATOM 459 CA VAL A 34 0.457 -6.437 -5.903 1.00 0.00 C ATOM 460 C VAL A 34 0.676 -6.085 -4.436 1.00 0.00 C ATOM 461 O VAL A 34 1.535 -5.269 -4.105 1.00 0.00 O ATOM 462 CB VAL A 34 -0.911 -5.886 -6.352 1.00 0.00 C ATOM 463 CG1 VAL A 34 -0.931 -4.368 -6.270 1.00 0.00 C ATOM 464 CG2 VAL A 34 -1.240 -6.354 -7.762 1.00 0.00 C ATOM 0 H VAL A 34 -0.341 -8.372 -6.017 1.00 0.00 H new ATOM 0 HA VAL A 34 1.239 -5.979 -6.508 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.675 -6.273 -5.677 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.905 -3.999 -6.591 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.746 -4.057 -5.242 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.156 -3.958 -6.918 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.209 -5.955 -8.061 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.473 -6.000 -8.451 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.273 -7.443 -7.785 1.00 0.00 H new ATOM 474 N TYR A 35 -0.104 -6.709 -3.560 1.00 0.00 N ATOM 475 CA TYR A 35 0.007 -6.466 -2.127 1.00 0.00 C ATOM 476 C TYR A 35 0.872 -7.533 -1.462 1.00 0.00 C ATOM 477 O TYR A 35 0.721 -7.813 -0.274 1.00 0.00 O ATOM 478 CB TYR A 35 -1.380 -6.444 -1.481 1.00 0.00 C ATOM 479 CG TYR A 35 -2.069 -5.099 -1.574 1.00 0.00 C ATOM 480 CD1 TYR A 35 -1.431 -3.940 -1.153 1.00 0.00 C ATOM 481 CD2 TYR A 35 -3.356 -4.991 -2.087 1.00 0.00 C ATOM 482 CE1 TYR A 35 -2.056 -2.711 -1.240 1.00 0.00 C ATOM 483 CE2 TYR A 35 -3.987 -3.766 -2.176 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.333 -2.628 -1.752 1.00 0.00 C ATOM 485 OH TYR A 35 -3.958 -1.405 -1.841 1.00 0.00 O ATOM 0 H TYR A 35 -0.821 -7.387 -3.818 1.00 0.00 H new ATOM 0 HA TYR A 35 0.481 -5.495 -1.984 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.006 -7.198 -1.958 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.288 -6.724 -0.432 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.430 -4.000 -0.751 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -3.871 -5.879 -2.421 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.546 -1.819 -0.908 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.988 -3.699 -2.576 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.353 -0.758 -2.261 1.00 0.00 H new ATOM 495 N CYS A 36 1.778 -8.126 -2.237 1.00 0.00 N ATOM 496 CA CYS A 36 2.663 -9.165 -1.719 1.00 0.00 C ATOM 497 C CYS A 36 1.859 -10.251 -1.013 1.00 0.00 C ATOM 498 O CYS A 36 2.321 -10.851 -0.042 1.00 0.00 O ATOM 499 CB CYS A 36 3.687 -8.559 -0.758 1.00 0.00 C ATOM 500 SG CYS A 36 4.438 -7.011 -1.358 1.00 0.00 S ATOM 0 H CYS A 36 1.918 -7.905 -3.223 1.00 0.00 H new ATOM 0 HA CYS A 36 3.192 -9.616 -2.559 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.203 -8.369 0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.477 -9.288 -0.577 1.00 0.00 H new ATOM 505 N GLU A 37 0.649 -10.490 -1.506 1.00 0.00 N ATOM 506 CA GLU A 37 -0.233 -11.493 -0.927 1.00 0.00 C ATOM 507 C GLU A 37 -0.180 -12.796 -1.721 1.00 0.00 C ATOM 508 O GLU A 37 -1.161 -13.537 -1.781 1.00 0.00 O ATOM 509 CB GLU A 37 -1.668 -10.958 -0.876 1.00 0.00 C ATOM 510 CG GLU A 37 -2.322 -10.812 -2.243 1.00 0.00 C ATOM 511 CD GLU A 37 -3.805 -11.127 -2.214 1.00 0.00 C ATOM 512 OE1 GLU A 37 -4.159 -12.292 -1.936 1.00 0.00 O ATOM 513 OE2 GLU A 37 -4.612 -10.209 -2.471 1.00 0.00 O ATOM 0 H GLU A 37 0.256 -9.999 -2.309 1.00 0.00 H new ATOM 0 HA GLU A 37 0.106 -11.705 0.087 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.273 -11.627 -0.264 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.666 -9.987 -0.380 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.177 -9.794 -2.605 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.827 -11.476 -2.952 1.00 0.00 H new ATOM 520 N ILE A 38 0.970 -13.066 -2.331 1.00 0.00 N ATOM 521 CA ILE A 38 1.149 -14.278 -3.121 1.00 0.00 C ATOM 522 C ILE A 38 2.226 -15.173 -2.517 1.00 0.00 C ATOM 523 O ILE A 38 1.931 -16.240 -1.980 1.00 0.00 O ATOM 524 CB ILE A 38 1.530 -13.949 -4.577 1.00 0.00 C ATOM 525 CG1 ILE A 38 0.612 -12.860 -5.136 1.00 0.00 C ATOM 526 CG2 ILE A 38 1.460 -15.201 -5.439 1.00 0.00 C ATOM 527 CD1 ILE A 38 -0.852 -13.244 -5.135 1.00 0.00 C ATOM 0 H ILE A 38 1.791 -12.462 -2.293 1.00 0.00 H new ATOM 0 HA ILE A 38 0.195 -14.804 -3.113 1.00 0.00 H new ATOM 0 HB ILE A 38 2.554 -13.577 -4.592 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.741 -11.951 -4.549 1.00 0.00 H new ATOM 0 HG13 ILE A 38 0.917 -12.627 -6.156 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.732 -14.952 -6.465 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.152 -15.949 -5.051 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.446 -15.600 -5.419 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.443 -12.425 -5.545 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.995 -14.135 -5.746 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.174 -13.449 -4.114 1.00 0.00 H new TER 539 ILE A 38 HETATM 540 C1 FUC A 39 10.259 -4.617 5.823 1.00 0.00 C HETATM 541 C2 FUC A 39 10.825 -5.340 7.041 1.00 0.00 C HETATM 542 C3 FUC A 39 10.028 -6.612 7.307 1.00 0.00 C HETATM 543 C4 FUC A 39 9.996 -7.469 6.048 1.00 0.00 C HETATM 544 C5 FUC A 39 9.467 -6.651 4.872 1.00 0.00 C HETATM 545 C6 FUC A 39 9.486 -7.424 3.569 1.00 0.00 C HETATM 546 O2 FUC A 39 10.759 -4.489 8.177 1.00 0.00 O HETATM 547 O3 FUC A 39 10.637 -7.352 8.381 1.00 0.00 O HETATM 548 O4 FUC A 39 11.303 -7.940 5.755 1.00 0.00 O HETATM 549 O5 FUC A 39 10.280 -5.478 4.683 1.00 0.00 O HETATM 0 HO4 FUC A 39 11.815 -8.024 6.587 1.00 0.00 H new HETATM 0 HO2 FUC A 39 10.056 -3.819 8.044 1.00 0.00 H new HETATM 0 H63 FUC A 39 10.509 -7.721 3.337 1.00 0.00 H new HETATM 0 H62 FUC A 39 8.863 -8.313 3.665 1.00 0.00 H new HETATM 0 H61 FUC A 39 9.100 -6.795 2.767 1.00 0.00 H new HETATM 0 H5 FUC A 39 8.437 -6.393 5.119 1.00 0.00 H new HETATM 0 H4 FUC A 39 9.335 -8.320 6.214 1.00 0.00 H new HETATM 0 H3 FUC A 39 9.009 -6.345 7.588 1.00 0.00 H new HETATM 0 H2 FUC A 39 11.865 -5.604 6.847 1.00 0.00 H new HETATM 560 C1 NAG A 40 9.770 -7.874 9.326 1.00 0.00 C HETATM 561 C2 NAG A 40 10.559 -8.643 10.382 1.00 0.00 C HETATM 562 C3 NAG A 40 9.619 -9.138 11.476 1.00 0.00 C HETATM 563 C4 NAG A 40 8.815 -7.971 12.036 1.00 0.00 C HETATM 564 C5 NAG A 40 8.107 -7.233 10.904 1.00 0.00 C HETATM 565 C6 NAG A 40 7.361 -6.007 11.393 1.00 0.00 C HETATM 566 C7 NAG A 40 12.310 -10.295 10.345 1.00 0.00 C HETATM 567 C8 NAG A 40 12.914 -11.528 9.694 1.00 0.00 C HETATM 568 N2 NAG A 40 11.234 -9.770 9.768 1.00 0.00 N HETATM 569 O3 NAG A 40 10.375 -9.738 12.517 1.00 0.00 O HETATM 570 O4 NAG A 40 7.855 -8.457 12.961 1.00 0.00 O HETATM 571 O5 NAG A 40 9.064 -6.786 9.927 1.00 0.00 O HETATM 572 O6 NAG A 40 6.905 -5.215 10.305 1.00 0.00 O HETATM 573 O7 NAG A 40 12.804 -9.840 11.377 1.00 0.00 O HETATM 0 HO6 NAG A 40 7.451 -5.401 9.513 1.00 0.00 H new HETATM 0 HO4 NAG A 40 7.567 -7.727 13.547 1.00 0.00 H new HETATM 0 HO3 NAG A 40 11.329 -9.569 12.368 1.00 0.00 H new HETATM 0 HN2 NAG A 40 10.883 -10.160 8.893 1.00 0.00 H new HETATM 0 H83 NAG A 40 12.174 -12.328 9.674 1.00 0.00 H new HETATM 0 H82 NAG A 40 13.217 -11.290 8.675 1.00 0.00 H new HETATM 0 H81 NAG A 40 13.784 -11.852 10.265 1.00 0.00 H new HETATM 0 H62 NAG A 40 6.512 -6.314 12.004 1.00 0.00 H new HETATM 0 H61 NAG A 40 8.014 -5.411 12.031 1.00 0.00 H new HETATM 0 H5 NAG A 40 7.398 -7.941 10.475 1.00 0.00 H new HETATM 0 H4 NAG A 40 9.492 -7.282 12.541 1.00 0.00 H new HETATM 0 H3 NAG A 40 8.935 -9.874 11.054 1.00 0.00 H new HETATM 0 H2 NAG A 40 11.301 -7.979 10.824 1.00 0.00 H new