USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=7 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= -0.969 X(o=-0.8,f=-1.3) USER MOD Set 1.2: A 31 TYR OH : rot 74:sc= 0.17 USER MOD Single : A 1 ASP N :NH3+ -168:sc=-0.00542 (180deg=-0.183) USER MOD Single : A 3 ASN : amide:sc= -0.94 X(o=-0.94,f=-0.64) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.86 K(o=-1.9,f=-1.2!) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc=-0.000965 X(o=-0.00096,f=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 FUC O2 : rot 36:sc= 0.0149 USER MOD Single : A 39 FUC O3 : rot -97:sc= 0.0536 USER MOD Single : A 39 FUC O4 : rot 160:sc= 0.0301 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.870 14.719 7.545 1.00 0.00 N ATOM 2 CA ASP A 1 -1.685 14.455 6.736 1.00 0.00 C ATOM 3 C ASP A 1 -1.673 13.010 6.247 1.00 0.00 C ATOM 4 O ASP A 1 -1.232 12.723 5.134 1.00 0.00 O ATOM 5 CB ASP A 1 -0.417 14.747 7.541 1.00 0.00 C ATOM 6 CG ASP A 1 0.612 15.520 6.739 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.229 16.511 6.082 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.800 15.135 6.770 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.966 15.743 7.697 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.713 14.362 7.052 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.777 14.240 8.464 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.713 15.113 5.867 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.679 15.315 8.434 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.020 13.807 7.878 1.00 0.00 H new ATOM 13 N VAL A 2 -2.161 12.103 7.086 1.00 0.00 N ATOM 14 CA VAL A 2 -2.208 10.687 6.743 1.00 0.00 C ATOM 15 C VAL A 2 -3.604 10.116 6.964 1.00 0.00 C ATOM 16 O VAL A 2 -4.102 10.085 8.090 1.00 0.00 O ATOM 17 CB VAL A 2 -1.195 9.872 7.571 1.00 0.00 C ATOM 18 CG1 VAL A 2 -1.154 8.428 7.097 1.00 0.00 C ATOM 19 CG2 VAL A 2 0.188 10.502 7.497 1.00 0.00 C ATOM 0 H VAL A 2 -2.530 12.324 8.011 1.00 0.00 H new ATOM 0 HA VAL A 2 -1.948 10.609 5.687 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.518 9.880 8.612 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.433 7.869 7.694 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.142 7.980 7.208 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -0.858 8.398 6.048 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.889 9.912 8.088 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.521 10.528 6.459 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.147 11.518 7.891 1.00 0.00 H new ATOM 29 N ASN A 3 -4.232 9.664 5.884 1.00 0.00 N ATOM 30 CA ASN A 3 -5.572 9.094 5.962 1.00 0.00 C ATOM 31 C ASN A 3 -5.766 8.002 4.913 1.00 0.00 C ATOM 32 O ASN A 3 -6.896 7.681 4.541 1.00 0.00 O ATOM 33 CB ASN A 3 -6.626 10.188 5.774 1.00 0.00 C ATOM 34 CG ASN A 3 -8.032 9.687 6.029 1.00 0.00 C ATOM 35 OD1 ASN A 3 -8.419 9.441 7.172 1.00 0.00 O ATOM 36 ND2 ASN A 3 -8.808 9.530 4.963 1.00 0.00 N ATOM 0 H ASN A 3 -3.835 9.681 4.945 1.00 0.00 H new ATOM 0 HA ASN A 3 -5.690 8.648 6.949 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.410 11.016 6.449 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.562 10.580 4.759 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -9.765 9.194 5.074 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -8.447 9.746 4.034 1.00 0.00 H new ATOM 43 N GLU A 4 -4.663 7.433 4.437 1.00 0.00 N ATOM 44 CA GLU A 4 -4.720 6.378 3.429 1.00 0.00 C ATOM 45 C GLU A 4 -4.150 5.065 3.968 1.00 0.00 C ATOM 46 O GLU A 4 -4.461 3.990 3.456 1.00 0.00 O ATOM 47 CB GLU A 4 -3.955 6.800 2.174 1.00 0.00 C ATOM 48 CG GLU A 4 -4.351 6.020 0.931 1.00 0.00 C ATOM 49 CD GLU A 4 -5.680 6.471 0.358 1.00 0.00 C ATOM 50 OE1 GLU A 4 -5.732 7.573 -0.227 1.00 0.00 O ATOM 51 OE2 GLU A 4 -6.669 5.720 0.493 1.00 0.00 O ATOM 0 H GLU A 4 -3.719 7.684 4.732 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.767 6.217 3.174 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.123 7.862 1.996 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.887 6.671 2.349 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.576 6.133 0.173 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.406 4.959 1.175 1.00 0.00 H new ATOM 58 N CYS A 5 -3.314 5.158 5.000 1.00 0.00 N ATOM 59 CA CYS A 5 -2.707 3.974 5.599 1.00 0.00 C ATOM 60 C CYS A 5 -3.495 3.511 6.820 1.00 0.00 C ATOM 61 O CYS A 5 -2.933 2.931 7.749 1.00 0.00 O ATOM 62 CB CYS A 5 -1.257 4.263 5.991 1.00 0.00 C ATOM 63 SG CYS A 5 -0.307 2.784 6.470 1.00 0.00 S ATOM 0 H CYS A 5 -3.043 6.039 5.437 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.725 3.175 4.858 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.755 4.748 5.154 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.250 4.970 6.820 1.00 0.00 H new ATOM 68 N ILE A 6 -4.799 3.768 6.812 1.00 0.00 N ATOM 69 CA ILE A 6 -5.663 3.375 7.918 1.00 0.00 C ATOM 70 C ILE A 6 -6.459 2.118 7.575 1.00 0.00 C ATOM 71 O ILE A 6 -6.869 1.371 8.461 1.00 0.00 O ATOM 72 CB ILE A 6 -6.642 4.503 8.296 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.893 5.828 8.450 1.00 0.00 C ATOM 74 CG2 ILE A 6 -7.382 4.154 9.579 1.00 0.00 C ATOM 75 CD1 ILE A 6 -4.784 5.779 9.481 1.00 0.00 C ATOM 0 H ILE A 6 -5.280 4.247 6.051 1.00 0.00 H new ATOM 0 HA ILE A 6 -5.013 3.169 8.769 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.374 4.612 7.496 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.470 6.111 7.486 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.603 6.607 8.728 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.070 4.960 9.833 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.943 3.230 9.436 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.664 4.021 10.388 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.296 6.752 9.537 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.203 5.527 10.455 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.053 5.023 9.194 1.00 0.00 H new ATOM 87 N SER A 7 -6.673 1.894 6.282 1.00 0.00 N ATOM 88 CA SER A 7 -7.417 0.729 5.822 1.00 0.00 C ATOM 89 C SER A 7 -6.642 -0.019 4.743 1.00 0.00 C ATOM 90 O SER A 7 -6.846 0.204 3.550 1.00 0.00 O ATOM 91 CB SER A 7 -8.786 1.151 5.282 1.00 0.00 C ATOM 92 OG SER A 7 -9.547 0.025 4.882 1.00 0.00 O ATOM 0 H SER A 7 -6.341 2.505 5.535 1.00 0.00 H new ATOM 0 HA SER A 7 -7.559 0.062 6.672 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.327 1.706 6.049 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.654 1.824 4.435 1.00 0.00 H new ATOM 0 HG SER A 7 -10.417 0.322 4.543 1.00 0.00 H new ATOM 98 N ASN A 8 -5.748 -0.905 5.171 1.00 0.00 N ATOM 99 CA ASN A 8 -4.937 -1.689 4.245 1.00 0.00 C ATOM 100 C ASN A 8 -5.815 -2.437 3.241 1.00 0.00 C ATOM 101 O ASN A 8 -6.491 -3.400 3.600 1.00 0.00 O ATOM 102 CB ASN A 8 -4.066 -2.683 5.015 1.00 0.00 C ATOM 103 CG ASN A 8 -4.888 -3.642 5.854 1.00 0.00 C ATOM 104 OD1 ASN A 8 -5.274 -4.715 5.391 1.00 0.00 O ATOM 105 ND2 ASN A 8 -5.162 -3.259 7.095 1.00 0.00 N ATOM 0 H ASN A 8 -5.566 -1.098 6.156 1.00 0.00 H new ATOM 0 HA ASN A 8 -4.296 -1.001 3.694 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.457 -3.250 4.311 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.379 -2.136 5.661 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.713 -3.863 7.705 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.822 -2.361 7.438 1.00 0.00 H new ATOM 112 N PRO A 9 -5.816 -2.006 1.965 1.00 0.00 N ATOM 113 CA PRO A 9 -6.617 -2.649 0.918 1.00 0.00 C ATOM 114 C PRO A 9 -6.443 -4.164 0.901 1.00 0.00 C ATOM 115 O PRO A 9 -7.398 -4.908 0.683 1.00 0.00 O ATOM 116 CB PRO A 9 -6.075 -2.031 -0.371 1.00 0.00 C ATOM 117 CG PRO A 9 -5.558 -0.698 0.040 1.00 0.00 C ATOM 118 CD PRO A 9 -5.041 -0.864 1.443 1.00 0.00 C ATOM 0 HA PRO A 9 -7.685 -2.490 1.066 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.286 -2.646 -0.804 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.857 -1.938 -1.125 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.766 -0.364 -0.630 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.346 0.054 0.002 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.970 -1.067 1.454 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.201 0.035 2.038 1.00 0.00 H new ATOM 126 N CYS A 10 -5.213 -4.612 1.135 1.00 0.00 N ATOM 127 CA CYS A 10 -4.908 -6.035 1.150 1.00 0.00 C ATOM 128 C CYS A 10 -5.630 -6.731 2.300 1.00 0.00 C ATOM 129 O CYS A 10 -5.801 -6.155 3.375 1.00 0.00 O ATOM 130 CB CYS A 10 -3.399 -6.240 1.272 1.00 0.00 C ATOM 131 SG CYS A 10 -2.449 -5.609 -0.152 1.00 0.00 S ATOM 0 H CYS A 10 -4.412 -4.007 1.317 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.254 -6.475 0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.047 -5.747 2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.195 -7.304 1.389 1.00 0.00 H new ATOM 136 N GLN A 11 -6.064 -7.967 2.067 1.00 0.00 N ATOM 137 CA GLN A 11 -6.778 -8.727 3.090 1.00 0.00 C ATOM 138 C GLN A 11 -6.074 -10.044 3.411 1.00 0.00 C ATOM 139 O GLN A 11 -6.688 -11.111 3.381 1.00 0.00 O ATOM 140 CB GLN A 11 -8.217 -8.995 2.643 1.00 0.00 C ATOM 141 CG GLN A 11 -9.053 -7.735 2.495 1.00 0.00 C ATOM 142 CD GLN A 11 -10.485 -8.028 2.093 1.00 0.00 C ATOM 143 OE1 GLN A 11 -10.761 -9.011 1.405 1.00 0.00 O ATOM 144 NE2 GLN A 11 -11.408 -7.172 2.522 1.00 0.00 N ATOM 0 H GLN A 11 -5.935 -8.462 1.184 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.789 -8.126 3.999 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.200 -9.524 1.690 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -8.696 -9.656 3.366 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -9.049 -7.188 3.438 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -8.596 -7.086 1.748 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -11.135 -6.370 3.090 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -12.389 -7.317 2.283 1.00 0.00 H new ATOM 153 N ASN A 12 -4.789 -9.956 3.728 1.00 0.00 N ATOM 154 CA ASN A 12 -4.004 -11.135 4.070 1.00 0.00 C ATOM 155 C ASN A 12 -2.883 -10.782 5.050 1.00 0.00 C ATOM 156 O ASN A 12 -3.083 -10.801 6.264 1.00 0.00 O ATOM 157 CB ASN A 12 -3.437 -11.793 2.808 1.00 0.00 C ATOM 158 CG ASN A 12 -4.361 -12.852 2.238 1.00 0.00 C ATOM 159 OD1 ASN A 12 -4.136 -14.047 2.420 1.00 0.00 O ATOM 160 ND2 ASN A 12 -5.407 -12.418 1.547 1.00 0.00 N ATOM 0 H ASN A 12 -4.268 -9.080 3.755 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.665 -11.850 4.560 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.258 -11.028 2.053 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.472 -12.244 3.040 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -6.063 -13.086 1.142 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.555 -11.417 1.421 1.00 0.00 H new ATOM 167 N ASP A 13 -1.705 -10.458 4.519 1.00 0.00 N ATOM 168 CA ASP A 13 -0.565 -10.102 5.356 1.00 0.00 C ATOM 169 C ASP A 13 0.353 -9.123 4.631 1.00 0.00 C ATOM 170 O ASP A 13 1.563 -9.114 4.852 1.00 0.00 O ATOM 171 CB ASP A 13 0.215 -11.358 5.752 1.00 0.00 C ATOM 172 CG ASP A 13 -0.200 -11.892 7.109 1.00 0.00 C ATOM 173 OD1 ASP A 13 0.203 -11.295 8.129 1.00 0.00 O ATOM 174 OD2 ASP A 13 -0.926 -12.906 7.151 1.00 0.00 O ATOM 0 H ASP A 13 -1.517 -10.435 3.517 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.941 -9.619 6.258 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.062 -12.130 4.998 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.281 -11.132 5.764 1.00 0.00 H new ATOM 179 N ALA A 14 -0.231 -8.304 3.763 1.00 0.00 N ATOM 180 CA ALA A 14 0.530 -7.331 3.001 1.00 0.00 C ATOM 181 C ALA A 14 1.081 -6.227 3.896 1.00 0.00 C ATOM 182 O ALA A 14 0.925 -6.265 5.118 1.00 0.00 O ATOM 183 CB ALA A 14 -0.351 -6.740 1.918 1.00 0.00 C ATOM 0 H ALA A 14 -1.233 -8.298 3.572 1.00 0.00 H new ATOM 0 HA ALA A 14 1.381 -7.838 2.546 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.219 -6.009 1.344 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.694 -7.534 1.255 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.212 -6.252 2.375 1.00 0.00 H new ATOM 189 N THR A 15 1.725 -5.248 3.275 1.00 0.00 N ATOM 190 CA THR A 15 2.304 -4.125 4.001 1.00 0.00 C ATOM 191 C THR A 15 1.738 -2.804 3.482 1.00 0.00 C ATOM 192 O THR A 15 1.200 -2.742 2.377 1.00 0.00 O ATOM 193 CB THR A 15 3.830 -4.146 3.865 1.00 0.00 C ATOM 194 OG1 THR A 15 4.378 -5.240 4.574 1.00 0.00 O ATOM 195 CG2 THR A 15 4.509 -2.893 4.377 1.00 0.00 C ATOM 0 H THR A 15 1.860 -5.209 2.265 1.00 0.00 H new ATOM 0 HA THR A 15 2.044 -4.216 5.056 1.00 0.00 H new ATOM 0 HB THR A 15 4.015 -4.224 2.794 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.587 -2.984 4.246 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.148 -2.029 3.819 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.282 -2.762 5.435 1.00 0.00 H new ATOM 202 N CYS A 16 1.859 -1.755 4.288 1.00 0.00 N ATOM 203 CA CYS A 16 1.352 -0.441 3.911 1.00 0.00 C ATOM 204 C CYS A 16 2.414 0.366 3.171 1.00 0.00 C ATOM 205 O CYS A 16 3.565 0.440 3.602 1.00 0.00 O ATOM 206 CB CYS A 16 0.887 0.325 5.151 1.00 0.00 C ATOM 207 SG CYS A 16 -0.345 1.622 4.805 1.00 0.00 S ATOM 0 H CYS A 16 2.303 -1.789 5.206 1.00 0.00 H new ATOM 0 HA CYS A 16 0.504 -0.588 3.242 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.464 -0.382 5.864 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.754 0.781 5.630 1.00 0.00 H new ATOM 212 N LEU A 17 2.015 0.973 2.058 1.00 0.00 N ATOM 213 CA LEU A 17 2.926 1.780 1.255 1.00 0.00 C ATOM 214 C LEU A 17 2.147 2.736 0.357 1.00 0.00 C ATOM 215 O LEU A 17 2.490 2.927 -0.811 1.00 0.00 O ATOM 216 CB LEU A 17 3.831 0.881 0.410 1.00 0.00 C ATOM 217 CG LEU A 17 5.296 1.314 0.347 1.00 0.00 C ATOM 218 CD1 LEU A 17 5.408 2.739 -0.174 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.948 1.192 1.715 1.00 0.00 C ATOM 0 H LEU A 17 1.065 0.921 1.691 1.00 0.00 H new ATOM 0 HA LEU A 17 3.548 2.368 1.930 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.784 -0.133 0.808 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.435 0.844 -0.605 1.00 0.00 H new ATOM 0 HG LEU A 17 5.821 0.653 -0.343 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.457 3.031 -0.212 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.979 2.795 -1.174 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.868 3.413 0.491 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.990 1.504 1.650 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.422 1.828 2.427 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.900 0.156 2.050 1.00 0.00 H new ATOM 231 N ASP A 18 1.093 3.328 0.909 1.00 0.00 N ATOM 232 CA ASP A 18 0.258 4.260 0.162 1.00 0.00 C ATOM 233 C ASP A 18 0.888 5.649 0.119 1.00 0.00 C ATOM 234 O ASP A 18 1.675 6.013 0.992 1.00 0.00 O ATOM 235 CB ASP A 18 -1.139 4.333 0.784 1.00 0.00 C ATOM 236 CG ASP A 18 -1.122 4.918 2.183 1.00 0.00 C ATOM 237 OD1 ASP A 18 -0.683 6.078 2.337 1.00 0.00 O ATOM 238 OD2 ASP A 18 -1.547 4.217 3.125 1.00 0.00 O ATOM 0 H ASP A 18 0.797 3.178 1.873 1.00 0.00 H new ATOM 0 HA ASP A 18 0.174 3.894 -0.861 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.785 4.939 0.148 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.571 3.333 0.817 1.00 0.00 H new ATOM 243 N GLN A 19 0.535 6.418 -0.905 1.00 0.00 N ATOM 244 CA GLN A 19 1.063 7.768 -1.068 1.00 0.00 C ATOM 245 C GLN A 19 -0.015 8.709 -1.598 1.00 0.00 C ATOM 246 O GLN A 19 -1.174 8.323 -1.741 1.00 0.00 O ATOM 247 CB GLN A 19 2.262 7.754 -2.020 1.00 0.00 C ATOM 248 CG GLN A 19 3.478 7.038 -1.454 1.00 0.00 C ATOM 249 CD GLN A 19 4.701 7.932 -1.380 1.00 0.00 C ATOM 250 OE1 GLN A 19 4.746 8.875 -0.589 1.00 0.00 O ATOM 251 NE2 GLN A 19 5.700 7.641 -2.204 1.00 0.00 N ATOM 0 H GLN A 19 -0.115 6.129 -1.636 1.00 0.00 H new ATOM 0 HA GLN A 19 1.388 8.130 -0.092 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.969 7.273 -2.953 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.535 8.781 -2.262 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.244 6.666 -0.457 1.00 0.00 H new ATOM 0 HG3 GLN A 19 3.704 6.170 -2.073 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.620 6.850 -2.843 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.548 8.208 -2.198 1.00 0.00 H new ATOM 260 N ILE A 20 0.376 9.948 -1.888 1.00 0.00 N ATOM 261 CA ILE A 20 -0.557 10.944 -2.403 1.00 0.00 C ATOM 262 C ILE A 20 -1.300 10.423 -3.632 1.00 0.00 C ATOM 263 O ILE A 20 -0.703 9.810 -4.517 1.00 0.00 O ATOM 264 CB ILE A 20 0.170 12.256 -2.770 1.00 0.00 C ATOM 265 CG1 ILE A 20 -0.840 13.328 -3.190 1.00 0.00 C ATOM 266 CG2 ILE A 20 1.186 12.011 -3.875 1.00 0.00 C ATOM 267 CD1 ILE A 20 -1.093 14.370 -2.121 1.00 0.00 C ATOM 0 H ILE A 20 1.332 10.285 -1.775 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.276 11.145 -1.609 1.00 0.00 H new ATOM 0 HB ILE A 20 0.703 12.615 -1.890 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.479 13.823 -4.091 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.783 12.846 -3.448 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.689 12.946 -4.121 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.922 11.281 -3.537 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.676 11.630 -4.760 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.818 15.097 -2.486 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.484 13.886 -1.226 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.159 14.878 -1.880 1.00 0.00 H new ATOM 279 N GLY A 21 -2.606 10.670 -3.676 1.00 0.00 N ATOM 280 CA GLY A 21 -3.408 10.217 -4.797 1.00 0.00 C ATOM 281 C GLY A 21 -3.513 8.706 -4.861 1.00 0.00 C ATOM 282 O GLY A 21 -4.473 8.122 -4.360 1.00 0.00 O ATOM 0 H GLY A 21 -3.122 11.175 -2.956 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.408 10.645 -4.721 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.972 10.588 -5.725 1.00 0.00 H new ATOM 286 N GLU A 22 -2.519 8.071 -5.476 1.00 0.00 N ATOM 287 CA GLU A 22 -2.502 6.619 -5.600 1.00 0.00 C ATOM 288 C GLU A 22 -1.703 5.988 -4.464 1.00 0.00 C ATOM 289 O GLU A 22 -0.949 6.670 -3.769 1.00 0.00 O ATOM 290 CB GLU A 22 -1.907 6.208 -6.947 1.00 0.00 C ATOM 291 CG GLU A 22 -2.913 6.222 -8.087 1.00 0.00 C ATOM 292 CD GLU A 22 -2.905 7.529 -8.854 1.00 0.00 C ATOM 293 OE1 GLU A 22 -1.834 7.908 -9.373 1.00 0.00 O ATOM 294 OE2 GLU A 22 -3.970 8.177 -8.935 1.00 0.00 O ATOM 0 H GLU A 22 -1.716 8.540 -5.895 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.530 6.261 -5.542 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.084 6.880 -7.191 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.485 5.207 -6.858 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.693 5.402 -8.771 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.912 6.045 -7.688 1.00 0.00 H new ATOM 301 N PHE A 23 -1.874 4.683 -4.279 1.00 0.00 N ATOM 302 CA PHE A 23 -1.167 3.964 -3.226 1.00 0.00 C ATOM 303 C PHE A 23 -0.570 2.665 -3.756 1.00 0.00 C ATOM 304 O PHE A 23 -0.729 2.331 -4.929 1.00 0.00 O ATOM 305 CB PHE A 23 -2.110 3.668 -2.060 1.00 0.00 C ATOM 306 CG PHE A 23 -3.328 2.885 -2.457 1.00 0.00 C ATOM 307 CD1 PHE A 23 -3.316 1.499 -2.431 1.00 0.00 C ATOM 308 CD2 PHE A 23 -4.485 3.534 -2.854 1.00 0.00 C ATOM 309 CE1 PHE A 23 -4.436 0.776 -2.795 1.00 0.00 C ATOM 310 CE2 PHE A 23 -5.609 2.818 -3.219 1.00 0.00 C ATOM 311 CZ PHE A 23 -5.584 1.437 -3.189 1.00 0.00 C ATOM 0 H PHE A 23 -2.495 4.103 -4.843 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.353 4.597 -2.874 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.566 3.114 -1.295 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.424 4.609 -1.610 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.421 0.978 -2.123 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.509 4.613 -2.879 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -4.414 -0.304 -2.772 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.505 3.337 -3.527 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.461 0.874 -3.473 1.00 0.00 H new ATOM 321 N GLN A 24 0.118 1.937 -2.881 1.00 0.00 N ATOM 322 CA GLN A 24 0.739 0.676 -3.261 1.00 0.00 C ATOM 323 C GLN A 24 0.796 -0.284 -2.077 1.00 0.00 C ATOM 324 O GLN A 24 1.422 0.005 -1.057 1.00 0.00 O ATOM 325 CB GLN A 24 2.149 0.920 -3.805 1.00 0.00 C ATOM 326 CG GLN A 24 2.194 1.107 -5.312 1.00 0.00 C ATOM 327 CD GLN A 24 3.298 2.048 -5.751 1.00 0.00 C ATOM 328 OE1 GLN A 24 4.468 1.849 -5.419 1.00 0.00 O ATOM 329 NE2 GLN A 24 2.933 3.080 -6.501 1.00 0.00 N ATOM 0 H GLN A 24 0.258 2.200 -1.906 1.00 0.00 H new ATOM 0 HA GLN A 24 0.129 0.222 -4.042 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.567 1.805 -3.325 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.786 0.078 -3.532 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.336 0.138 -5.790 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.234 1.494 -5.655 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.953 3.206 -6.752 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.633 3.747 -6.826 1.00 0.00 H new ATOM 338 N CYS A 25 0.139 -1.431 -2.224 1.00 0.00 N ATOM 339 CA CYS A 25 0.114 -2.442 -1.173 1.00 0.00 C ATOM 340 C CYS A 25 1.010 -3.619 -1.548 1.00 0.00 C ATOM 341 O CYS A 25 1.000 -4.080 -2.688 1.00 0.00 O ATOM 342 CB CYS A 25 -1.320 -2.920 -0.939 1.00 0.00 C ATOM 343 SG CYS A 25 -1.536 -3.941 0.553 1.00 0.00 S ATOM 0 H CYS A 25 -0.384 -1.683 -3.063 1.00 0.00 H new ATOM 0 HA CYS A 25 0.492 -1.999 -0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.973 -2.050 -0.867 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.646 -3.493 -1.807 1.00 0.00 H new ATOM 348 N ILE A 26 1.794 -4.093 -0.584 1.00 0.00 N ATOM 349 CA ILE A 26 2.706 -5.208 -0.822 1.00 0.00 C ATOM 350 C ILE A 26 2.043 -6.551 -0.537 1.00 0.00 C ATOM 351 O ILE A 26 2.065 -7.038 0.593 1.00 0.00 O ATOM 352 CB ILE A 26 3.979 -5.086 0.038 1.00 0.00 C ATOM 353 CG1 ILE A 26 4.510 -3.651 0.010 1.00 0.00 C ATOM 354 CG2 ILE A 26 5.043 -6.059 -0.448 1.00 0.00 C ATOM 355 CD1 ILE A 26 4.904 -3.181 -1.374 1.00 0.00 C ATOM 0 H ILE A 26 1.817 -3.724 0.367 1.00 0.00 H new ATOM 0 HA ILE A 26 2.977 -5.164 -1.877 1.00 0.00 H new ATOM 0 HB ILE A 26 3.726 -5.338 1.068 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.748 -2.982 0.409 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.375 -3.579 0.670 1.00 0.00 H new ATOM 0 HG21 ILE A 26 5.936 -5.960 0.170 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.664 -7.078 -0.377 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.293 -5.836 -1.485 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.271 -2.156 -1.319 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.688 -3.827 -1.768 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.036 -3.221 -2.033 1.00 0.00 H new ATOM 367 N CYS A 27 1.464 -7.153 -1.572 1.00 0.00 N ATOM 368 CA CYS A 27 0.805 -8.447 -1.439 1.00 0.00 C ATOM 369 C CYS A 27 1.840 -9.570 -1.430 1.00 0.00 C ATOM 370 O CYS A 27 2.984 -9.375 -1.840 1.00 0.00 O ATOM 371 CB CYS A 27 -0.188 -8.653 -2.585 1.00 0.00 C ATOM 372 SG CYS A 27 -1.281 -10.103 -2.402 1.00 0.00 S ATOM 0 H CYS A 27 1.438 -6.763 -2.514 1.00 0.00 H new ATOM 0 HA CYS A 27 0.261 -8.467 -0.495 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.806 -7.760 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.370 -8.752 -3.516 1.00 0.00 H new ATOM 377 N MET A 28 1.434 -10.742 -0.955 1.00 0.00 N ATOM 378 CA MET A 28 2.326 -11.893 -0.887 1.00 0.00 C ATOM 379 C MET A 28 2.873 -12.250 -2.268 1.00 0.00 C ATOM 380 O MET A 28 2.167 -12.137 -3.270 1.00 0.00 O ATOM 381 CB MET A 28 1.590 -13.095 -0.291 1.00 0.00 C ATOM 382 CG MET A 28 0.876 -12.785 1.016 1.00 0.00 C ATOM 383 SD MET A 28 -0.684 -13.673 1.181 1.00 0.00 S ATOM 384 CE MET A 28 -0.300 -14.779 2.537 1.00 0.00 C ATOM 0 H MET A 28 0.491 -10.920 -0.611 1.00 0.00 H new ATOM 0 HA MET A 28 3.167 -11.630 -0.245 1.00 0.00 H new ATOM 0 HB2 MET A 28 0.862 -13.460 -1.015 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.304 -13.901 -0.123 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.527 -13.043 1.851 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.688 -11.713 1.078 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.169 -15.398 2.759 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.538 -15.418 2.259 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.035 -14.195 3.419 1.00 0.00 H new ATOM 394 N PRO A 29 4.144 -12.687 -2.342 1.00 0.00 N ATOM 395 CA PRO A 29 4.777 -13.061 -3.612 1.00 0.00 C ATOM 396 C PRO A 29 4.057 -14.217 -4.298 1.00 0.00 C ATOM 397 O PRO A 29 3.877 -15.285 -3.713 1.00 0.00 O ATOM 398 CB PRO A 29 6.194 -13.487 -3.205 1.00 0.00 C ATOM 399 CG PRO A 29 6.410 -12.891 -1.858 1.00 0.00 C ATOM 400 CD PRO A 29 5.061 -12.852 -1.201 1.00 0.00 C ATOM 0 HA PRO A 29 4.756 -12.240 -4.328 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.285 -14.573 -3.174 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.934 -13.125 -3.919 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.111 -13.489 -1.275 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.834 -11.890 -1.938 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.855 -13.767 -0.646 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.979 -12.026 -0.494 1.00 0.00 H new ATOM 408 N GLY A 30 3.646 -13.997 -5.542 1.00 0.00 N ATOM 409 CA GLY A 30 2.952 -15.033 -6.288 1.00 0.00 C ATOM 410 C GLY A 30 1.486 -15.139 -5.912 1.00 0.00 C ATOM 411 O GLY A 30 0.873 -16.192 -6.078 1.00 0.00 O ATOM 0 H GLY A 30 3.780 -13.121 -6.048 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.036 -14.826 -7.355 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.439 -15.992 -6.111 1.00 0.00 H new ATOM 415 N TYR A 31 0.924 -14.047 -5.407 1.00 0.00 N ATOM 416 CA TYR A 31 -0.479 -14.024 -5.011 1.00 0.00 C ATOM 417 C TYR A 31 -1.348 -13.454 -6.128 1.00 0.00 C ATOM 418 O TYR A 31 -0.840 -13.022 -7.163 1.00 0.00 O ATOM 419 CB TYR A 31 -0.657 -13.196 -3.737 1.00 0.00 C ATOM 420 CG TYR A 31 -1.805 -13.655 -2.866 1.00 0.00 C ATOM 421 CD1 TYR A 31 -1.736 -14.853 -2.165 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.958 -12.889 -2.744 1.00 0.00 C ATOM 423 CE1 TYR A 31 -2.784 -15.275 -1.370 1.00 0.00 C ATOM 424 CE2 TYR A 31 -4.010 -13.303 -1.948 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.918 -14.498 -1.264 1.00 0.00 C ATOM 426 OH TYR A 31 -4.962 -14.915 -0.471 1.00 0.00 O ATOM 0 H TYR A 31 1.418 -13.166 -5.262 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.794 -15.049 -4.816 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.265 -13.236 -3.157 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.816 -12.153 -4.012 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.849 -15.464 -2.243 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.034 -11.954 -3.280 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.715 -16.210 -0.834 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.898 -12.695 -1.862 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.724 -14.795 0.472 1.00 0.00 H new ATOM 436 N GLU A 32 -2.660 -13.457 -5.915 1.00 0.00 N ATOM 437 CA GLU A 32 -3.595 -12.938 -6.906 1.00 0.00 C ATOM 438 C GLU A 32 -4.567 -11.945 -6.274 1.00 0.00 C ATOM 439 O GLU A 32 -4.723 -11.905 -5.054 1.00 0.00 O ATOM 440 CB GLU A 32 -4.369 -14.087 -7.559 1.00 0.00 C ATOM 441 CG GLU A 32 -4.392 -14.020 -9.076 1.00 0.00 C ATOM 442 CD GLU A 32 -3.059 -14.390 -9.697 1.00 0.00 C ATOM 443 OE1 GLU A 32 -2.013 -14.062 -9.098 1.00 0.00 O ATOM 444 OE2 GLU A 32 -3.061 -15.011 -10.782 1.00 0.00 O ATOM 0 H GLU A 32 -3.099 -13.813 -5.066 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.021 -12.416 -7.671 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.925 -15.034 -7.252 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.394 -14.081 -7.188 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.163 -14.691 -9.454 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.666 -13.012 -9.387 1.00 0.00 H new ATOM 451 N GLY A 33 -5.216 -11.144 -7.113 1.00 0.00 N ATOM 452 CA GLY A 33 -6.163 -10.163 -6.620 1.00 0.00 C ATOM 453 C GLY A 33 -5.651 -8.741 -6.758 1.00 0.00 C ATOM 454 O GLY A 33 -4.442 -8.507 -6.754 1.00 0.00 O ATOM 0 H GLY A 33 -5.102 -11.158 -8.127 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.101 -10.262 -7.165 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.380 -10.367 -5.572 1.00 0.00 H new ATOM 458 N VAL A 34 -6.571 -7.791 -6.880 1.00 0.00 N ATOM 459 CA VAL A 34 -6.209 -6.385 -7.020 1.00 0.00 C ATOM 460 C VAL A 34 -5.368 -5.911 -5.840 1.00 0.00 C ATOM 461 O VAL A 34 -4.472 -5.083 -5.995 1.00 0.00 O ATOM 462 CB VAL A 34 -7.460 -5.494 -7.130 1.00 0.00 C ATOM 463 CG1 VAL A 34 -7.071 -4.033 -7.306 1.00 0.00 C ATOM 464 CG2 VAL A 34 -8.332 -5.961 -8.280 1.00 0.00 C ATOM 0 H VAL A 34 -7.575 -7.969 -6.885 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.625 -6.300 -7.936 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.029 -5.579 -6.204 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.971 -3.423 -7.381 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.483 -3.707 -6.448 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.480 -3.921 -8.215 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -9.214 -5.325 -8.349 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.768 -5.903 -9.211 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -8.641 -6.992 -8.107 1.00 0.00 H new ATOM 474 N TYR A 35 -5.672 -6.435 -4.658 1.00 0.00 N ATOM 475 CA TYR A 35 -4.954 -6.059 -3.448 1.00 0.00 C ATOM 476 C TYR A 35 -4.222 -7.252 -2.846 1.00 0.00 C ATOM 477 O TYR A 35 -2.993 -7.320 -2.872 1.00 0.00 O ATOM 478 CB TYR A 35 -5.930 -5.476 -2.426 1.00 0.00 C ATOM 479 CG TYR A 35 -6.780 -4.357 -2.982 1.00 0.00 C ATOM 480 CD1 TYR A 35 -6.211 -3.332 -3.729 1.00 0.00 C ATOM 481 CD2 TYR A 35 -8.150 -4.326 -2.762 1.00 0.00 C ATOM 482 CE1 TYR A 35 -6.986 -2.309 -4.241 1.00 0.00 C ATOM 483 CE2 TYR A 35 -8.932 -3.305 -3.269 1.00 0.00 C ATOM 484 CZ TYR A 35 -8.345 -2.299 -4.007 1.00 0.00 C ATOM 485 OH TYR A 35 -9.119 -1.280 -4.512 1.00 0.00 O ATOM 0 H TYR A 35 -6.412 -7.122 -4.513 1.00 0.00 H new ATOM 0 HA TYR A 35 -4.211 -5.306 -3.714 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -6.581 -6.271 -2.061 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -5.369 -5.105 -1.568 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -5.147 -3.335 -3.912 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.613 -5.113 -2.185 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -6.530 -1.521 -4.822 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -9.997 -3.295 -3.088 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.055 -1.423 -4.258 1.00 0.00 H new ATOM 495 N CYS A 36 -4.987 -8.188 -2.297 1.00 0.00 N ATOM 496 CA CYS A 36 -4.423 -9.381 -1.676 1.00 0.00 C ATOM 497 C CYS A 36 -5.540 -10.247 -1.106 1.00 0.00 C ATOM 498 O CYS A 36 -5.683 -10.378 0.108 1.00 0.00 O ATOM 499 CB CYS A 36 -3.442 -8.986 -0.569 1.00 0.00 C ATOM 500 SG CYS A 36 -1.939 -10.013 -0.483 1.00 0.00 S ATOM 0 H CYS A 36 -6.006 -8.143 -2.269 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.884 -9.953 -2.432 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.148 -7.947 -0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.957 -9.038 0.390 1.00 0.00 H new ATOM 505 N GLU A 37 -6.341 -10.820 -1.997 1.00 0.00 N ATOM 506 CA GLU A 37 -7.460 -11.661 -1.587 1.00 0.00 C ATOM 507 C GLU A 37 -7.603 -12.876 -2.501 1.00 0.00 C ATOM 508 O GLU A 37 -7.962 -13.963 -2.048 1.00 0.00 O ATOM 509 CB GLU A 37 -8.754 -10.845 -1.589 1.00 0.00 C ATOM 510 CG GLU A 37 -9.191 -10.396 -2.975 1.00 0.00 C ATOM 511 CD GLU A 37 -9.963 -9.092 -2.946 1.00 0.00 C ATOM 512 OE1 GLU A 37 -10.847 -8.943 -2.076 1.00 0.00 O ATOM 513 OE2 GLU A 37 -9.684 -8.218 -3.795 1.00 0.00 O ATOM 0 H GLU A 37 -6.237 -10.718 -3.007 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.262 -12.021 -0.577 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.550 -11.441 -1.142 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.620 -9.967 -0.957 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.312 -10.280 -3.610 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.810 -11.171 -3.426 1.00 0.00 H new ATOM 520 N ILE A 38 -7.325 -12.687 -3.788 1.00 0.00 N ATOM 521 CA ILE A 38 -7.427 -13.770 -4.757 1.00 0.00 C ATOM 522 C ILE A 38 -6.108 -14.528 -4.875 1.00 0.00 C ATOM 523 O ILE A 38 -5.888 -15.520 -4.181 1.00 0.00 O ATOM 524 CB ILE A 38 -7.832 -13.239 -6.148 1.00 0.00 C ATOM 525 CG1 ILE A 38 -9.100 -12.389 -6.042 1.00 0.00 C ATOM 526 CG2 ILE A 38 -8.042 -14.392 -7.122 1.00 0.00 C ATOM 527 CD1 ILE A 38 -10.198 -13.042 -5.230 1.00 0.00 C ATOM 0 H ILE A 38 -7.028 -11.794 -4.182 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.200 -14.449 -4.396 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.024 -12.613 -6.528 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.848 -11.429 -5.592 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.474 -12.182 -7.045 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.327 -13.997 -8.097 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.117 -14.961 -7.217 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -8.832 -15.044 -6.749 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -11.066 -12.384 -5.197 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -10.478 -13.989 -5.692 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -9.842 -13.224 -4.216 1.00 0.00 H new TER 539 ILE A 38 HETATM 540 C1 FUC A 39 5.648 -5.631 4.187 1.00 0.00 C HETATM 541 C2 FUC A 39 6.320 -6.405 5.317 1.00 0.00 C HETATM 542 C3 FUC A 39 5.526 -7.667 5.629 1.00 0.00 C HETATM 543 C4 FUC A 39 5.333 -8.482 4.354 1.00 0.00 C HETATM 544 C5 FUC A 39 4.701 -7.613 3.273 1.00 0.00 C HETATM 545 C6 FUC A 39 4.547 -8.345 1.954 1.00 0.00 C HETATM 546 O2 FUC A 39 6.397 -5.589 6.477 1.00 0.00 O HETATM 547 O3 FUC A 39 6.217 -8.444 6.595 1.00 0.00 O HETATM 548 O4 FUC A 39 6.589 -8.968 3.904 1.00 0.00 O HETATM 549 O5 FUC A 39 5.524 -6.456 3.027 1.00 0.00 O HETATM 0 HO4 FUC A 39 6.449 -9.729 3.302 1.00 0.00 H new HETATM 0 HO3 FUC A 39 6.735 -9.142 6.143 1.00 0.00 H new HETATM 0 HO2 FUC A 39 5.597 -5.027 6.535 1.00 0.00 H new HETATM 0 H63 FUC A 39 5.527 -8.663 1.598 1.00 0.00 H new HETATM 0 H62 FUC A 39 3.911 -9.219 2.095 1.00 0.00 H new HETATM 0 H61 FUC A 39 4.092 -7.680 1.220 1.00 0.00 H new HETATM 0 H5 FUC A 39 3.714 -7.334 3.643 1.00 0.00 H new HETATM 0 H4 FUC A 39 4.674 -9.324 4.564 1.00 0.00 H new HETATM 0 H3 FUC A 39 4.551 -7.387 6.027 1.00 0.00 H new HETATM 0 H2 FUC A 39 7.326 -6.686 5.006 1.00 0.00 H new