USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 261 hydrogens (11 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 ASN : amide:sc= -0.956 X(o=-0.66,f=-0.26) USER MOD Set 1.2: A 31 TYR OH : rot -109:sc= 0.295 USER MOD Single : A 1 ASP N :NH3+ -176:sc= -0.328 (180deg=-0.339) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.068 K(o=-0.068,f=-1.9!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.197 X(o=-0.2,f=-0.17) USER MOD Single : A 24 GLN : amide:sc= -0.351 K(o=-0.35,f=-3!) USER MOD Single : A 28 MET CE :methyl 167:sc= 0 (180deg=-0.186) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 FUC O2 : rot 27:sc= 0.0121 USER MOD Single : A 39 FUC O3 : rot -95:sc= 0.042 USER MOD Single : A 39 FUC O4 : rot 160:sc= 0.0534 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.162 12.926 7.135 1.00 0.00 N ATOM 2 CA ASP A 1 2.947 12.399 6.024 1.00 0.00 C ATOM 3 C ASP A 1 2.443 11.022 5.606 1.00 0.00 C ATOM 4 O ASP A 1 2.487 10.665 4.428 1.00 0.00 O ATOM 5 CB ASP A 1 4.426 12.319 6.410 1.00 0.00 C ATOM 6 CG ASP A 1 4.646 11.552 7.698 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.687 10.305 7.647 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.778 12.198 8.760 1.00 0.00 O ATOM 0 H1 ASP A 1 2.479 13.891 7.357 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.156 12.944 6.871 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.290 12.319 7.969 1.00 0.00 H new ATOM 0 HA ASP A 1 2.835 13.078 5.179 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.983 11.840 5.605 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.826 13.327 6.518 1.00 0.00 H new ATOM 13 N VAL A 2 1.964 10.252 6.578 1.00 0.00 N ATOM 14 CA VAL A 2 1.450 8.916 6.310 1.00 0.00 C ATOM 15 C VAL A 2 -0.062 8.940 6.111 1.00 0.00 C ATOM 16 O VAL A 2 -0.826 8.810 7.067 1.00 0.00 O ATOM 17 CB VAL A 2 1.791 7.940 7.449 1.00 0.00 C ATOM 18 CG1 VAL A 2 3.259 7.546 7.392 1.00 0.00 C ATOM 19 CG2 VAL A 2 1.446 8.553 8.799 1.00 0.00 C ATOM 0 H VAL A 2 1.922 10.532 7.558 1.00 0.00 H new ATOM 0 HA VAL A 2 1.931 8.572 5.394 1.00 0.00 H new ATOM 0 HB VAL A 2 1.192 7.038 7.323 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.482 6.855 8.205 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.469 7.063 6.438 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.879 8.437 7.492 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.694 7.848 9.593 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.016 9.471 8.938 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.380 8.779 8.834 1.00 0.00 H new ATOM 29 N ASN A 3 -0.485 9.108 4.862 1.00 0.00 N ATOM 30 CA ASN A 3 -1.907 9.151 4.538 1.00 0.00 C ATOM 31 C ASN A 3 -2.318 7.931 3.720 1.00 0.00 C ATOM 32 O ASN A 3 -1.479 7.265 3.112 1.00 0.00 O ATOM 33 CB ASN A 3 -2.234 10.434 3.767 1.00 0.00 C ATOM 34 CG ASN A 3 -3.343 11.234 4.422 1.00 0.00 C ATOM 35 OD1 ASN A 3 -3.102 12.007 5.350 1.00 0.00 O ATOM 36 ND2 ASN A 3 -4.567 11.054 3.941 1.00 0.00 N ATOM 0 H ASN A 3 0.135 9.216 4.059 1.00 0.00 H new ATOM 0 HA ASN A 3 -2.469 9.142 5.472 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.338 11.051 3.696 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -2.527 10.178 2.749 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -5.353 11.566 4.342 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -4.722 10.403 3.171 1.00 0.00 H new ATOM 43 N GLU A 4 -3.616 7.646 3.708 1.00 0.00 N ATOM 44 CA GLU A 4 -4.148 6.508 2.966 1.00 0.00 C ATOM 45 C GLU A 4 -3.623 5.184 3.523 1.00 0.00 C ATOM 46 O GLU A 4 -3.722 4.146 2.869 1.00 0.00 O ATOM 47 CB GLU A 4 -3.789 6.629 1.481 1.00 0.00 C ATOM 48 CG GLU A 4 -4.986 6.498 0.555 1.00 0.00 C ATOM 49 CD GLU A 4 -5.973 7.637 0.714 1.00 0.00 C ATOM 50 OE1 GLU A 4 -5.529 8.803 0.789 1.00 0.00 O ATOM 51 OE2 GLU A 4 -7.192 7.365 0.763 1.00 0.00 O ATOM 0 H GLU A 4 -4.321 8.189 4.206 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.232 6.516 3.077 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.310 7.593 1.309 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.058 5.861 1.228 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.640 6.464 -0.478 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.492 5.553 0.753 1.00 0.00 H new ATOM 58 N CYS A 5 -3.071 5.223 4.734 1.00 0.00 N ATOM 59 CA CYS A 5 -2.540 4.021 5.367 1.00 0.00 C ATOM 60 C CYS A 5 -3.287 3.705 6.662 1.00 0.00 C ATOM 61 O CYS A 5 -2.774 2.993 7.524 1.00 0.00 O ATOM 62 CB CYS A 5 -1.046 4.186 5.654 1.00 0.00 C ATOM 63 SG CYS A 5 -0.194 2.632 6.080 1.00 0.00 S ATOM 0 H CYS A 5 -2.981 6.071 5.294 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.682 3.189 4.677 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.565 4.623 4.779 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.920 4.893 6.474 1.00 0.00 H new ATOM 68 N ILE A 6 -4.500 4.234 6.787 1.00 0.00 N ATOM 69 CA ILE A 6 -5.315 4.002 7.974 1.00 0.00 C ATOM 70 C ILE A 6 -6.206 2.779 7.786 1.00 0.00 C ATOM 71 O ILE A 6 -6.536 2.085 8.748 1.00 0.00 O ATOM 72 CB ILE A 6 -6.197 5.222 8.302 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.357 6.501 8.319 1.00 0.00 C ATOM 74 CG2 ILE A 6 -6.898 5.023 9.638 1.00 0.00 C ATOM 75 CD1 ILE A 6 -6.011 7.664 7.603 1.00 0.00 C ATOM 0 H ILE A 6 -4.940 4.825 6.082 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.630 3.831 8.804 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.956 5.322 7.526 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.163 6.785 9.353 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.391 6.298 7.857 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.518 5.893 9.857 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.526 4.133 9.591 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.154 4.901 10.425 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.359 8.536 7.655 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.181 7.400 6.559 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.964 7.894 8.078 1.00 0.00 H new ATOM 87 N SER A 7 -6.589 2.520 6.540 1.00 0.00 N ATOM 88 CA SER A 7 -7.440 1.381 6.219 1.00 0.00 C ATOM 89 C SER A 7 -6.740 0.449 5.233 1.00 0.00 C ATOM 90 O SER A 7 -6.875 0.599 4.018 1.00 0.00 O ATOM 91 CB SER A 7 -8.771 1.860 5.636 1.00 0.00 C ATOM 92 OG SER A 7 -9.867 1.278 6.322 1.00 0.00 O ATOM 0 H SER A 7 -6.322 3.086 5.734 1.00 0.00 H new ATOM 0 HA SER A 7 -7.636 0.829 7.138 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.831 2.946 5.703 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.822 1.603 4.578 1.00 0.00 H new ATOM 0 HG SER A 7 -10.706 1.601 5.932 1.00 0.00 H new ATOM 98 N ASN A 8 -5.989 -0.511 5.765 1.00 0.00 N ATOM 99 CA ASN A 8 -5.263 -1.468 4.935 1.00 0.00 C ATOM 100 C ASN A 8 -6.182 -2.104 3.891 1.00 0.00 C ATOM 101 O ASN A 8 -7.055 -2.904 4.230 1.00 0.00 O ATOM 102 CB ASN A 8 -4.641 -2.557 5.810 1.00 0.00 C ATOM 103 CG ASN A 8 -3.566 -3.339 5.081 1.00 0.00 C ATOM 104 OD1 ASN A 8 -3.859 -4.148 4.200 1.00 0.00 O ATOM 105 ND2 ASN A 8 -2.311 -3.102 5.445 1.00 0.00 N ATOM 0 H ASN A 8 -5.867 -0.647 6.768 1.00 0.00 H new ATOM 0 HA ASN A 8 -4.473 -0.928 4.412 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.213 -2.102 6.703 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.421 -3.241 6.144 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.545 -3.599 4.990 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.113 -2.423 6.180 1.00 0.00 H new ATOM 112 N PRO A 9 -5.998 -1.764 2.601 1.00 0.00 N ATOM 113 CA PRO A 9 -6.817 -2.315 1.518 1.00 0.00 C ATOM 114 C PRO A 9 -6.563 -3.802 1.307 1.00 0.00 C ATOM 115 O PRO A 9 -7.471 -4.558 0.960 1.00 0.00 O ATOM 116 CB PRO A 9 -6.369 -1.518 0.288 1.00 0.00 C ATOM 117 CG PRO A 9 -4.990 -1.066 0.616 1.00 0.00 C ATOM 118 CD PRO A 9 -4.979 -0.823 2.099 1.00 0.00 C ATOM 0 HA PRO A 9 -7.883 -2.231 1.730 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.381 -2.135 -0.610 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.030 -0.671 0.102 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.255 -1.821 0.338 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.736 -0.158 0.069 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.999 -1.022 2.533 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.231 0.210 2.340 1.00 0.00 H new ATOM 126 N CYS A 10 -5.319 -4.216 1.526 1.00 0.00 N ATOM 127 CA CYS A 10 -4.936 -5.613 1.369 1.00 0.00 C ATOM 128 C CYS A 10 -5.642 -6.481 2.406 1.00 0.00 C ATOM 129 O CYS A 10 -5.577 -6.208 3.604 1.00 0.00 O ATOM 130 CB CYS A 10 -3.416 -5.776 1.497 1.00 0.00 C ATOM 131 SG CYS A 10 -2.438 -4.392 0.820 1.00 0.00 S ATOM 0 H CYS A 10 -4.558 -3.601 1.814 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.239 -5.937 0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.165 -5.898 2.551 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.119 -6.694 0.990 1.00 0.00 H new ATOM 136 N GLN A 11 -6.311 -7.532 1.942 1.00 0.00 N ATOM 137 CA GLN A 11 -7.022 -8.439 2.839 1.00 0.00 C ATOM 138 C GLN A 11 -6.154 -9.637 3.190 1.00 0.00 C ATOM 139 O GLN A 11 -6.614 -10.779 3.197 1.00 0.00 O ATOM 140 CB GLN A 11 -8.337 -8.901 2.209 1.00 0.00 C ATOM 141 CG GLN A 11 -9.244 -7.756 1.782 1.00 0.00 C ATOM 142 CD GLN A 11 -10.654 -7.895 2.323 1.00 0.00 C ATOM 143 OE1 GLN A 11 -11.515 -8.508 1.693 1.00 0.00 O ATOM 144 NE2 GLN A 11 -10.896 -7.324 3.498 1.00 0.00 N ATOM 0 H GLN A 11 -6.376 -7.777 0.954 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.251 -7.898 3.757 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.116 -9.521 1.340 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -8.871 -9.530 2.922 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.819 -6.813 2.125 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -9.279 -7.712 0.693 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -10.152 -6.825 3.986 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -11.826 -7.384 3.912 1.00 0.00 H new ATOM 153 N ASN A 12 -4.897 -9.354 3.481 1.00 0.00 N ATOM 154 CA ASN A 12 -3.934 -10.382 3.839 1.00 0.00 C ATOM 155 C ASN A 12 -2.875 -9.807 4.774 1.00 0.00 C ATOM 156 O ASN A 12 -3.060 -8.729 5.341 1.00 0.00 O ATOM 157 CB ASN A 12 -3.287 -10.946 2.573 1.00 0.00 C ATOM 158 CG ASN A 12 -4.049 -12.133 2.015 1.00 0.00 C ATOM 159 OD1 ASN A 12 -3.701 -13.285 2.272 1.00 0.00 O ATOM 160 ND2 ASN A 12 -5.094 -11.855 1.244 1.00 0.00 N ATOM 0 H ASN A 12 -4.515 -8.408 3.476 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.448 -11.190 4.360 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.233 -10.164 1.816 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.263 -11.246 2.794 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.644 -12.612 0.838 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.346 -10.884 1.058 1.00 0.00 H new ATOM 167 N ASP A 13 -1.760 -10.514 4.924 1.00 0.00 N ATOM 168 CA ASP A 13 -0.676 -10.048 5.780 1.00 0.00 C ATOM 169 C ASP A 13 0.313 -9.202 4.980 1.00 0.00 C ATOM 170 O ASP A 13 1.517 -9.229 5.236 1.00 0.00 O ATOM 171 CB ASP A 13 0.047 -11.238 6.415 1.00 0.00 C ATOM 172 CG ASP A 13 0.427 -10.980 7.860 1.00 0.00 C ATOM 173 OD1 ASP A 13 -0.488 -10.809 8.693 1.00 0.00 O ATOM 174 OD2 ASP A 13 1.640 -10.948 8.158 1.00 0.00 O ATOM 0 H ASP A 13 -1.584 -11.408 4.466 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.103 -9.431 6.570 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.593 -12.119 6.362 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.946 -11.462 5.840 1.00 0.00 H new ATOM 179 N ALA A 14 -0.206 -8.454 4.010 1.00 0.00 N ATOM 180 CA ALA A 14 0.617 -7.605 3.167 1.00 0.00 C ATOM 181 C ALA A 14 1.147 -6.401 3.938 1.00 0.00 C ATOM 182 O ALA A 14 0.910 -6.265 5.139 1.00 0.00 O ATOM 183 CB ALA A 14 -0.194 -7.153 1.966 1.00 0.00 C ATOM 0 H ALA A 14 -1.202 -8.422 3.791 1.00 0.00 H new ATOM 0 HA ALA A 14 1.479 -8.180 2.829 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.421 -6.515 1.331 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.520 -8.024 1.398 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.066 -6.594 2.305 1.00 0.00 H new ATOM 189 N THR A 15 1.867 -5.532 3.238 1.00 0.00 N ATOM 190 CA THR A 15 2.436 -4.336 3.848 1.00 0.00 C ATOM 191 C THR A 15 1.792 -3.078 3.270 1.00 0.00 C ATOM 192 O THR A 15 1.359 -3.064 2.118 1.00 0.00 O ATOM 193 CB THR A 15 3.950 -4.307 3.628 1.00 0.00 C ATOM 194 OG1 THR A 15 4.569 -5.403 4.272 1.00 0.00 O ATOM 195 CG2 THR A 15 4.620 -3.049 4.139 1.00 0.00 C ATOM 0 H THR A 15 2.071 -5.634 2.244 1.00 0.00 H new ATOM 0 HA THR A 15 2.234 -4.362 4.919 1.00 0.00 H new ATOM 0 HB THR A 15 4.076 -4.349 2.546 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.691 -3.104 3.947 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.203 -2.181 3.628 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.448 -2.955 5.211 1.00 0.00 H new ATOM 202 N CYS A 16 1.725 -2.025 4.080 1.00 0.00 N ATOM 203 CA CYS A 16 1.130 -0.764 3.647 1.00 0.00 C ATOM 204 C CYS A 16 2.176 0.145 3.014 1.00 0.00 C ATOM 205 O CYS A 16 3.137 0.552 3.665 1.00 0.00 O ATOM 206 CB CYS A 16 0.469 -0.054 4.831 1.00 0.00 C ATOM 207 SG CYS A 16 -0.351 1.513 4.393 1.00 0.00 S ATOM 0 H CYS A 16 2.075 -2.020 5.038 1.00 0.00 H new ATOM 0 HA CYS A 16 0.372 -0.989 2.897 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.265 -0.724 5.279 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.225 0.144 5.591 1.00 0.00 H new ATOM 212 N LEU A 17 1.979 0.464 1.738 1.00 0.00 N ATOM 213 CA LEU A 17 2.902 1.330 1.014 1.00 0.00 C ATOM 214 C LEU A 17 2.142 2.408 0.248 1.00 0.00 C ATOM 215 O LEU A 17 2.114 2.410 -0.983 1.00 0.00 O ATOM 216 CB LEU A 17 3.757 0.505 0.049 1.00 0.00 C ATOM 217 CG LEU A 17 5.168 1.046 -0.192 1.00 0.00 C ATOM 218 CD1 LEU A 17 5.957 0.100 -1.083 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.107 2.436 -0.806 1.00 0.00 C ATOM 0 H LEU A 17 1.188 0.135 1.185 1.00 0.00 H new ATOM 0 HA LEU A 17 3.555 1.816 1.739 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.835 -0.511 0.435 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.240 0.443 -0.908 1.00 0.00 H new ATOM 0 HG LEU A 17 5.679 1.117 0.768 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.958 0.501 -1.243 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.030 -0.876 -0.603 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.450 -0.004 -2.042 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.119 2.806 -0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.578 2.390 -1.758 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.580 3.110 -0.130 1.00 0.00 H new ATOM 231 N ASP A 18 1.522 3.323 0.986 1.00 0.00 N ATOM 232 CA ASP A 18 0.758 4.405 0.378 1.00 0.00 C ATOM 233 C ASP A 18 0.926 5.702 1.164 1.00 0.00 C ATOM 234 O ASP A 18 1.283 5.683 2.342 1.00 0.00 O ATOM 235 CB ASP A 18 -0.724 4.029 0.305 1.00 0.00 C ATOM 236 CG ASP A 18 -1.308 3.717 1.667 1.00 0.00 C ATOM 237 OD1 ASP A 18 -1.103 4.522 2.600 1.00 0.00 O ATOM 238 OD2 ASP A 18 -1.972 2.667 1.803 1.00 0.00 O ATOM 0 H ASP A 18 1.534 3.336 2.006 1.00 0.00 H new ATOM 0 HA ASP A 18 1.139 4.562 -0.631 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.282 4.849 -0.148 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.845 3.163 -0.346 1.00 0.00 H new ATOM 243 N GLN A 19 0.664 6.825 0.504 1.00 0.00 N ATOM 244 CA GLN A 19 0.784 8.132 1.139 1.00 0.00 C ATOM 245 C GLN A 19 -0.284 9.089 0.619 1.00 0.00 C ATOM 246 O GLN A 19 -1.133 8.708 -0.186 1.00 0.00 O ATOM 247 CB GLN A 19 2.177 8.718 0.888 1.00 0.00 C ATOM 248 CG GLN A 19 3.299 7.907 1.513 1.00 0.00 C ATOM 249 CD GLN A 19 4.036 7.053 0.500 1.00 0.00 C ATOM 250 OE1 GLN A 19 4.552 7.559 -0.497 1.00 0.00 O ATOM 251 NE2 GLN A 19 4.090 5.750 0.750 1.00 0.00 N ATOM 0 H GLN A 19 0.367 6.856 -0.471 1.00 0.00 H new ATOM 0 HA GLN A 19 0.639 8.003 2.212 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.345 8.787 -0.187 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.211 9.734 1.282 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.005 8.583 1.995 1.00 0.00 H new ATOM 0 HG3 GLN A 19 2.888 7.266 2.293 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.648 5.373 1.589 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.573 5.126 0.103 1.00 0.00 H new ATOM 260 N ILE A 20 -0.236 10.333 1.084 1.00 0.00 N ATOM 261 CA ILE A 20 -1.199 11.344 0.665 1.00 0.00 C ATOM 262 C ILE A 20 -1.167 11.539 -0.850 1.00 0.00 C ATOM 263 O ILE A 20 -0.393 12.345 -1.368 1.00 0.00 O ATOM 264 CB ILE A 20 -0.935 12.696 1.362 1.00 0.00 C ATOM 265 CG1 ILE A 20 -1.986 13.730 0.949 1.00 0.00 C ATOM 266 CG2 ILE A 20 0.465 13.197 1.041 1.00 0.00 C ATOM 267 CD1 ILE A 20 -3.355 13.467 1.536 1.00 0.00 C ATOM 0 H ILE A 20 0.460 10.665 1.752 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.186 10.985 0.958 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.008 12.547 2.439 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.651 14.720 1.258 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.062 13.744 -0.138 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.634 14.151 1.541 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.200 12.471 1.388 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.566 13.329 -0.036 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -4.049 14.238 1.201 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.711 12.491 1.206 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.293 13.482 2.624 1.00 0.00 H new ATOM 279 N GLY A 21 -2.012 10.793 -1.554 1.00 0.00 N ATOM 280 CA GLY A 21 -2.066 10.896 -3.002 1.00 0.00 C ATOM 281 C GLY A 21 -1.656 9.608 -3.689 1.00 0.00 C ATOM 282 O GLY A 21 -2.095 9.325 -4.804 1.00 0.00 O ATOM 0 H GLY A 21 -2.661 10.119 -1.148 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.078 11.161 -3.307 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.412 11.704 -3.331 1.00 0.00 H new ATOM 286 N GLU A 22 -0.811 8.825 -3.025 1.00 0.00 N ATOM 287 CA GLU A 22 -0.341 7.562 -3.580 1.00 0.00 C ATOM 288 C GLU A 22 -1.158 6.393 -3.038 1.00 0.00 C ATOM 289 O GLU A 22 -2.024 6.571 -2.179 1.00 0.00 O ATOM 290 CB GLU A 22 1.140 7.358 -3.256 1.00 0.00 C ATOM 291 CG GLU A 22 2.063 8.289 -4.024 1.00 0.00 C ATOM 292 CD GLU A 22 3.448 7.704 -4.223 1.00 0.00 C ATOM 293 OE1 GLU A 22 3.991 7.122 -3.259 1.00 0.00 O ATOM 294 OE2 GLU A 22 3.990 7.827 -5.340 1.00 0.00 O ATOM 0 H GLU A 22 -0.438 9.044 -2.101 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.467 7.600 -4.662 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.294 7.507 -2.187 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.413 6.326 -3.476 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.623 8.510 -4.996 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.146 9.235 -3.489 1.00 0.00 H new ATOM 301 N PHE A 23 -0.880 5.196 -3.546 1.00 0.00 N ATOM 302 CA PHE A 23 -1.589 3.998 -3.114 1.00 0.00 C ATOM 303 C PHE A 23 -0.978 2.749 -3.743 1.00 0.00 C ATOM 304 O PHE A 23 -1.040 2.561 -4.957 1.00 0.00 O ATOM 305 CB PHE A 23 -3.071 4.096 -3.483 1.00 0.00 C ATOM 306 CG PHE A 23 -3.889 2.931 -3.002 1.00 0.00 C ATOM 307 CD1 PHE A 23 -3.772 1.688 -3.603 1.00 0.00 C ATOM 308 CD2 PHE A 23 -4.776 3.080 -1.947 1.00 0.00 C ATOM 309 CE1 PHE A 23 -4.523 0.616 -3.163 1.00 0.00 C ATOM 310 CE2 PHE A 23 -5.529 2.011 -1.502 1.00 0.00 C ATOM 311 CZ PHE A 23 -5.403 0.777 -2.112 1.00 0.00 C ATOM 0 H PHE A 23 -0.168 5.031 -4.258 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.496 3.921 -2.031 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.481 5.015 -3.064 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.163 4.171 -4.567 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.085 1.556 -4.426 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.879 4.042 -1.468 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -4.422 -0.347 -3.641 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.216 2.139 -0.678 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.992 -0.060 -1.767 1.00 0.00 H new ATOM 321 N GLN A 24 -0.387 1.899 -2.908 1.00 0.00 N ATOM 322 CA GLN A 24 0.236 0.671 -3.387 1.00 0.00 C ATOM 323 C GLN A 24 0.175 -0.427 -2.328 1.00 0.00 C ATOM 324 O GLN A 24 0.589 -0.226 -1.185 1.00 0.00 O ATOM 325 CB GLN A 24 1.689 0.936 -3.786 1.00 0.00 C ATOM 326 CG GLN A 24 1.956 0.747 -5.271 1.00 0.00 C ATOM 327 CD GLN A 24 1.996 2.061 -6.027 1.00 0.00 C ATOM 328 OE1 GLN A 24 1.983 3.137 -5.428 1.00 0.00 O ATOM 329 NE2 GLN A 24 2.043 1.980 -7.352 1.00 0.00 N ATOM 0 H GLN A 24 -0.327 2.038 -1.899 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.318 0.331 -4.262 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.954 1.955 -3.504 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.340 0.269 -3.220 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.905 0.227 -5.403 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.181 0.110 -5.698 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.052 1.067 -7.807 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.070 2.831 -7.914 1.00 0.00 H new ATOM 338 N CYS A 25 -0.341 -1.588 -2.718 1.00 0.00 N ATOM 339 CA CYS A 25 -0.454 -2.723 -1.809 1.00 0.00 C ATOM 340 C CYS A 25 0.676 -3.720 -2.054 1.00 0.00 C ATOM 341 O CYS A 25 0.873 -4.188 -3.175 1.00 0.00 O ATOM 342 CB CYS A 25 -1.812 -3.412 -1.987 1.00 0.00 C ATOM 343 SG CYS A 25 -1.994 -4.980 -1.071 1.00 0.00 S ATOM 0 H CYS A 25 -0.688 -1.768 -3.660 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.377 -2.354 -0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.597 -2.727 -1.668 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.970 -3.606 -3.048 1.00 0.00 H new ATOM 348 N ILE A 26 1.414 -4.043 -0.996 1.00 0.00 N ATOM 349 CA ILE A 26 2.521 -4.987 -1.099 1.00 0.00 C ATOM 350 C ILE A 26 2.041 -6.411 -0.850 1.00 0.00 C ATOM 351 O ILE A 26 2.165 -6.936 0.258 1.00 0.00 O ATOM 352 CB ILE A 26 3.646 -4.653 -0.100 1.00 0.00 C ATOM 353 CG1 ILE A 26 3.913 -3.147 -0.076 1.00 0.00 C ATOM 354 CG2 ILE A 26 4.915 -5.413 -0.458 1.00 0.00 C ATOM 355 CD1 ILE A 26 4.351 -2.588 -1.414 1.00 0.00 C ATOM 0 H ILE A 26 1.266 -3.666 -0.060 1.00 0.00 H new ATOM 0 HA ILE A 26 2.916 -4.906 -2.112 1.00 0.00 H new ATOM 0 HB ILE A 26 3.327 -4.961 0.896 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.008 -2.631 0.245 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.682 -2.934 0.667 1.00 0.00 H new ATOM 0 HG21 ILE A 26 5.700 -5.167 0.257 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.719 -6.485 -0.426 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.236 -5.133 -1.461 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.522 -1.515 -1.322 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.273 -3.077 -1.728 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.573 -2.769 -2.156 1.00 0.00 H new ATOM 367 N CYS A 27 1.479 -7.026 -1.885 1.00 0.00 N ATOM 368 CA CYS A 27 0.968 -8.387 -1.783 1.00 0.00 C ATOM 369 C CYS A 27 2.068 -9.364 -1.383 1.00 0.00 C ATOM 370 O CYS A 27 3.167 -8.958 -0.999 1.00 0.00 O ATOM 371 CB CYS A 27 0.343 -8.819 -3.113 1.00 0.00 C ATOM 372 SG CYS A 27 -1.467 -9.017 -3.055 1.00 0.00 S ATOM 0 H CYS A 27 1.366 -6.602 -2.806 1.00 0.00 H new ATOM 0 HA CYS A 27 0.204 -8.400 -1.006 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.593 -8.082 -3.876 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.791 -9.763 -3.423 1.00 0.00 H new ATOM 377 N MET A 28 1.763 -10.654 -1.474 1.00 0.00 N ATOM 378 CA MET A 28 2.719 -11.697 -1.121 1.00 0.00 C ATOM 379 C MET A 28 3.422 -12.237 -2.365 1.00 0.00 C ATOM 380 O MET A 28 2.938 -12.069 -3.484 1.00 0.00 O ATOM 381 CB MET A 28 2.007 -12.835 -0.389 1.00 0.00 C ATOM 382 CG MET A 28 1.221 -12.375 0.828 1.00 0.00 C ATOM 383 SD MET A 28 -0.066 -13.544 1.305 1.00 0.00 S ATOM 384 CE MET A 28 0.899 -15.037 1.530 1.00 0.00 C ATOM 0 H MET A 28 0.858 -11.003 -1.790 1.00 0.00 H new ATOM 0 HA MET A 28 3.471 -11.262 -0.463 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.330 -13.334 -1.082 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.745 -13.574 -0.077 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.905 -12.232 1.665 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.767 -11.406 0.618 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.296 -15.786 2.043 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.205 -15.422 0.557 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.783 -14.812 2.126 1.00 0.00 H new ATOM 394 N PRO A 29 4.580 -12.896 -2.184 1.00 0.00 N ATOM 395 CA PRO A 29 5.349 -13.461 -3.296 1.00 0.00 C ATOM 396 C PRO A 29 4.498 -14.355 -4.192 1.00 0.00 C ATOM 397 O PRO A 29 4.364 -15.552 -3.945 1.00 0.00 O ATOM 398 CB PRO A 29 6.435 -14.283 -2.600 1.00 0.00 C ATOM 399 CG PRO A 29 6.592 -13.647 -1.261 1.00 0.00 C ATOM 400 CD PRO A 29 5.228 -13.142 -0.882 1.00 0.00 C ATOM 0 HA PRO A 29 5.741 -12.686 -3.954 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.143 -15.329 -2.510 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.369 -14.260 -3.161 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.960 -14.365 -0.528 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.314 -12.831 -1.298 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.678 -13.875 -0.292 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.288 -12.232 -0.285 1.00 0.00 H new ATOM 408 N GLY A 30 3.925 -13.763 -5.237 1.00 0.00 N ATOM 409 CA GLY A 30 3.095 -14.519 -6.154 1.00 0.00 C ATOM 410 C GLY A 30 1.668 -14.663 -5.661 1.00 0.00 C ATOM 411 O GLY A 30 1.146 -15.774 -5.566 1.00 0.00 O ATOM 0 H GLY A 30 4.022 -12.773 -5.463 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.092 -14.027 -7.127 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.528 -15.509 -6.299 1.00 0.00 H new ATOM 415 N TYR A 31 1.038 -13.537 -5.346 1.00 0.00 N ATOM 416 CA TYR A 31 -0.336 -13.539 -4.859 1.00 0.00 C ATOM 417 C TYR A 31 -1.262 -12.835 -5.847 1.00 0.00 C ATOM 418 O TYR A 31 -0.954 -11.745 -6.330 1.00 0.00 O ATOM 419 CB TYR A 31 -0.414 -12.858 -3.490 1.00 0.00 C ATOM 420 CG TYR A 31 -1.512 -13.400 -2.605 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.834 -13.019 -2.791 1.00 0.00 C ATOM 422 CD2 TYR A 31 -1.224 -14.293 -1.580 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.840 -13.516 -1.981 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.223 -14.793 -0.767 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.529 -14.400 -0.971 1.00 0.00 C ATOM 426 OH TYR A 31 -4.526 -14.896 -0.163 1.00 0.00 O ATOM 0 H TYR A 31 1.458 -12.610 -5.419 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.661 -14.575 -4.759 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.542 -12.975 -2.981 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.570 -11.789 -3.634 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.081 -12.324 -3.580 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.202 -14.601 -1.416 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.864 -13.212 -2.140 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.982 -15.488 0.024 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.445 -14.507 0.733 1.00 0.00 H new ATOM 436 N GLU A 32 -2.393 -13.465 -6.147 1.00 0.00 N ATOM 437 CA GLU A 32 -3.358 -12.896 -7.081 1.00 0.00 C ATOM 438 C GLU A 32 -4.374 -12.022 -6.355 1.00 0.00 C ATOM 439 O GLU A 32 -4.648 -12.221 -5.172 1.00 0.00 O ATOM 440 CB GLU A 32 -4.079 -14.011 -7.844 1.00 0.00 C ATOM 441 CG GLU A 32 -4.460 -13.628 -9.264 1.00 0.00 C ATOM 442 CD GLU A 32 -3.254 -13.489 -10.172 1.00 0.00 C ATOM 443 OE1 GLU A 32 -2.279 -14.249 -9.987 1.00 0.00 O ATOM 444 OE2 GLU A 32 -3.283 -12.620 -11.070 1.00 0.00 O ATOM 0 H GLU A 32 -2.664 -14.368 -5.758 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.813 -12.272 -7.789 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.438 -14.892 -7.874 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.980 -14.290 -7.298 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.133 -14.382 -9.672 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -5.009 -12.686 -9.248 1.00 0.00 H new ATOM 451 N GLY A 33 -4.928 -11.051 -7.073 1.00 0.00 N ATOM 452 CA GLY A 33 -5.908 -10.156 -6.483 1.00 0.00 C ATOM 453 C GLY A 33 -5.371 -8.750 -6.302 1.00 0.00 C ATOM 454 O GLY A 33 -4.203 -8.563 -5.960 1.00 0.00 O ATOM 0 H GLY A 33 -4.716 -10.867 -8.054 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.795 -10.125 -7.116 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.220 -10.550 -5.516 1.00 0.00 H new ATOM 458 N VAL A 34 -6.224 -7.756 -6.534 1.00 0.00 N ATOM 459 CA VAL A 34 -5.829 -6.359 -6.397 1.00 0.00 C ATOM 460 C VAL A 34 -5.291 -6.072 -4.999 1.00 0.00 C ATOM 461 O VAL A 34 -4.184 -5.559 -4.840 1.00 0.00 O ATOM 462 CB VAL A 34 -7.007 -5.413 -6.694 1.00 0.00 C ATOM 463 CG1 VAL A 34 -6.585 -3.956 -6.556 1.00 0.00 C ATOM 464 CG2 VAL A 34 -7.555 -5.686 -8.086 1.00 0.00 C ATOM 0 H VAL A 34 -7.194 -7.893 -6.818 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.039 -6.179 -7.126 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.794 -5.601 -5.964 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.435 -3.309 -6.771 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.237 -3.773 -5.539 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.780 -3.742 -7.259 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.388 -5.012 -8.288 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.770 -5.523 -8.824 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.901 -6.718 -8.145 1.00 0.00 H new ATOM 474 N TYR A 35 -6.083 -6.410 -3.984 1.00 0.00 N ATOM 475 CA TYR A 35 -5.684 -6.190 -2.600 1.00 0.00 C ATOM 476 C TYR A 35 -5.441 -7.518 -1.889 1.00 0.00 C ATOM 477 O TYR A 35 -5.833 -7.700 -0.737 1.00 0.00 O ATOM 478 CB TYR A 35 -6.755 -5.390 -1.861 1.00 0.00 C ATOM 479 CG TYR A 35 -7.235 -4.182 -2.631 1.00 0.00 C ATOM 480 CD1 TYR A 35 -6.340 -3.213 -3.066 1.00 0.00 C ATOM 481 CD2 TYR A 35 -8.581 -4.014 -2.924 1.00 0.00 C ATOM 482 CE1 TYR A 35 -6.776 -2.107 -3.772 1.00 0.00 C ATOM 483 CE2 TYR A 35 -9.025 -2.911 -3.628 1.00 0.00 C ATOM 484 CZ TYR A 35 -8.118 -1.961 -4.049 1.00 0.00 C ATOM 485 OH TYR A 35 -8.556 -0.861 -4.752 1.00 0.00 O ATOM 0 H TYR A 35 -7.003 -6.836 -4.096 1.00 0.00 H new ATOM 0 HA TYR A 35 -4.753 -5.622 -2.600 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.605 -6.040 -1.652 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.357 -5.065 -0.899 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -5.288 -3.325 -2.850 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -9.293 -4.757 -2.597 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -6.069 -1.362 -4.105 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -10.076 -2.793 -3.847 1.00 0.00 H new ATOM 0 HH TYR A 35 -9.528 -0.910 -4.864 1.00 0.00 H new ATOM 495 N CYS A 36 -4.795 -8.447 -2.589 1.00 0.00 N ATOM 496 CA CYS A 36 -4.501 -9.761 -2.028 1.00 0.00 C ATOM 497 C CYS A 36 -5.776 -10.438 -1.533 1.00 0.00 C ATOM 498 O CYS A 36 -6.285 -10.120 -0.458 1.00 0.00 O ATOM 499 CB CYS A 36 -3.491 -9.638 -0.886 1.00 0.00 C ATOM 500 SG CYS A 36 -1.789 -10.082 -1.357 1.00 0.00 S ATOM 0 H CYS A 36 -4.466 -8.313 -3.545 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.069 -10.378 -2.816 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.499 -8.613 -0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.808 -10.278 -0.062 1.00 0.00 H new ATOM 505 N GLU A 37 -6.290 -11.371 -2.327 1.00 0.00 N ATOM 506 CA GLU A 37 -7.507 -12.089 -1.971 1.00 0.00 C ATOM 507 C GLU A 37 -7.783 -13.224 -2.956 1.00 0.00 C ATOM 508 O GLU A 37 -8.279 -14.282 -2.571 1.00 0.00 O ATOM 509 CB GLU A 37 -8.697 -11.128 -1.940 1.00 0.00 C ATOM 510 CG GLU A 37 -8.856 -10.315 -3.213 1.00 0.00 C ATOM 511 CD GLU A 37 -9.647 -9.041 -2.997 1.00 0.00 C ATOM 512 OE1 GLU A 37 -10.759 -9.121 -2.434 1.00 0.00 O ATOM 513 OE2 GLU A 37 -9.154 -7.962 -3.390 1.00 0.00 O ATOM 0 H GLU A 37 -5.883 -11.647 -3.220 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.366 -12.520 -0.980 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.609 -11.699 -1.767 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.582 -10.448 -1.096 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.870 -10.064 -3.605 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.354 -10.923 -3.968 1.00 0.00 H new ATOM 520 N ILE A 38 -7.460 -12.995 -4.225 1.00 0.00 N ATOM 521 CA ILE A 38 -7.676 -13.998 -5.259 1.00 0.00 C ATOM 522 C ILE A 38 -6.460 -14.905 -5.410 1.00 0.00 C ATOM 523 O ILE A 38 -5.395 -14.630 -4.856 1.00 0.00 O ATOM 524 CB ILE A 38 -7.987 -13.341 -6.618 1.00 0.00 C ATOM 525 CG1 ILE A 38 -9.132 -12.335 -6.473 1.00 0.00 C ATOM 526 CG2 ILE A 38 -8.336 -14.400 -7.654 1.00 0.00 C ATOM 527 CD1 ILE A 38 -10.302 -12.866 -5.673 1.00 0.00 C ATOM 0 H ILE A 38 -7.048 -12.124 -4.561 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.532 -14.596 -4.947 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.099 -12.808 -6.957 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.754 -11.432 -5.994 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.481 -12.047 -7.465 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.553 -13.919 -8.608 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.494 -15.082 -7.775 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -9.211 -14.959 -7.322 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -11.076 -12.102 -5.610 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -10.706 -13.752 -6.163 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -9.968 -13.127 -4.669 1.00 0.00 H new TER 539 ILE A 38 HETATM 540 C1 FUC A 39 5.842 -5.718 3.831 1.00 0.00 C HETATM 541 C2 FUC A 39 6.556 -6.574 4.873 1.00 0.00 C HETATM 542 C3 FUC A 39 5.798 -7.881 5.079 1.00 0.00 C HETATM 543 C4 FUC A 39 5.601 -8.579 3.738 1.00 0.00 C HETATM 544 C5 FUC A 39 4.930 -7.629 2.749 1.00 0.00 C HETATM 545 C6 FUC A 39 4.771 -8.240 1.371 1.00 0.00 C HETATM 546 O2 FUC A 39 6.636 -5.866 6.101 1.00 0.00 O HETATM 547 O3 FUC A 39 6.526 -8.726 5.956 1.00 0.00 O HETATM 548 O4 FUC A 39 6.858 -8.995 3.225 1.00 0.00 O HETATM 549 O5 FUC A 39 5.720 -6.435 2.600 1.00 0.00 O HETATM 0 HO4 FUC A 39 6.722 -9.700 2.558 1.00 0.00 H new HETATM 0 HO3 FUC A 39 7.075 -9.346 5.432 1.00 0.00 H new HETATM 0 HO2 FUC A 39 5.895 -5.227 6.159 1.00 0.00 H new HETATM 0 H63 FUC A 39 5.752 -8.500 0.973 1.00 0.00 H new HETATM 0 H62 FUC A 39 4.158 -9.139 1.440 1.00 0.00 H new HETATM 0 H61 FUC A 39 4.289 -7.522 0.708 1.00 0.00 H new HETATM 0 H5 FUC A 39 3.943 -7.410 3.157 1.00 0.00 H new HETATM 0 H4 FUC A 39 4.964 -9.452 3.882 1.00 0.00 H new HETATM 0 H3 FUC A 39 4.824 -7.664 5.517 1.00 0.00 H new HETATM 0 H2 FUC A 39 7.563 -6.798 4.522 1.00 0.00 H new