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 Set 1.1: A 19 GLN : amide:sc= -1.1 K(o=-2.6,f=-9.4!) USER MOD Set 1.2: A 24 GLN : amide:sc= -1.54 K(o=-2.6,f=-14!) USER MOD Single : A 1 ASP N :NH3+ -174:sc= 0 (180deg=-0.0157) USER MOD Single : A 3 ASN : amide:sc= -0.144 K(o=-0.14,f=-2.1!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.953 K(o=-0.95,f=-5.9!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.395 K(o=-0.39,f=-2.3!) USER MOD Single : A 28 MET CE :methyl 140:sc= -1.63 (180deg=-4.18!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 61:sc= 1.43 USER MOD Single : A 39 FUC O2 : rot 37:sc= 0.0167 USER MOD Single : A 39 FUC O4 : rot 31:sc= 0.043 USER MOD Single : A 40 NAG O3 : rot 180:sc= 0 USER MOD Single : A 40 NAG O4 : rot 160:sc= 0 USER MOD Single : A 40 NAG O6 : rot 180:sc= -0.0768 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.336 11.405 4.349 1.00 0.00 N ATOM 2 CA ASP A 1 -0.026 11.029 3.987 1.00 0.00 C ATOM 3 C ASP A 1 -0.297 9.569 4.332 1.00 0.00 C ATOM 4 O ASP A 1 0.524 8.693 4.061 1.00 0.00 O ATOM 5 CB ASP A 1 -0.261 11.264 2.493 1.00 0.00 C ATOM 6 CG ASP A 1 -0.228 12.735 2.127 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.241 13.428 2.357 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.812 13.194 1.609 1.00 0.00 O ATOM 0 H1 ASP A 1 1.466 12.426 4.200 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.505 11.177 5.350 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.010 10.880 3.756 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.713 11.652 4.559 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.499 10.733 1.920 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.226 10.843 2.209 1.00 0.00 H new ATOM 13 N VAL A 2 -1.455 9.314 4.933 1.00 0.00 N ATOM 14 CA VAL A 2 -1.835 7.960 5.316 1.00 0.00 C ATOM 15 C VAL A 2 -3.295 7.679 4.964 1.00 0.00 C ATOM 16 O VAL A 2 -4.167 7.685 5.833 1.00 0.00 O ATOM 17 CB VAL A 2 -1.617 7.723 6.825 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.432 8.710 7.646 1.00 0.00 C ATOM 19 CG2 VAL A 2 -1.965 6.289 7.201 1.00 0.00 C ATOM 0 H VAL A 2 -2.146 10.028 5.165 1.00 0.00 H new ATOM 0 HA VAL A 2 -1.196 7.277 4.756 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.562 7.885 7.048 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.264 8.526 8.707 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.126 9.727 7.401 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.491 8.585 7.419 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.804 6.144 8.269 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.010 6.094 6.962 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.330 5.602 6.642 1.00 0.00 H new ATOM 29 N ASN A 3 -3.551 7.435 3.683 1.00 0.00 N ATOM 30 CA ASN A 3 -4.904 7.152 3.215 1.00 0.00 C ATOM 31 C ASN A 3 -5.006 5.732 2.666 1.00 0.00 C ATOM 32 O ASN A 3 -6.021 5.058 2.848 1.00 0.00 O ATOM 33 CB ASN A 3 -5.313 8.158 2.138 1.00 0.00 C ATOM 34 CG ASN A 3 -5.870 9.440 2.726 1.00 0.00 C ATOM 35 OD1 ASN A 3 -6.250 9.487 3.895 1.00 0.00 O ATOM 36 ND2 ASN A 3 -5.920 10.489 1.914 1.00 0.00 N ATOM 0 H ASN A 3 -2.841 7.427 2.951 1.00 0.00 H new ATOM 0 HA ASN A 3 -5.581 7.242 4.064 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -4.449 8.392 1.516 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.061 7.705 1.487 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.285 11.379 2.253 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -5.594 10.405 0.951 1.00 0.00 H new ATOM 43 N GLU A 4 -3.952 5.284 1.993 1.00 0.00 N ATOM 44 CA GLU A 4 -3.926 3.944 1.416 1.00 0.00 C ATOM 45 C GLU A 4 -3.360 2.935 2.410 1.00 0.00 C ATOM 46 O GLU A 4 -3.806 1.790 2.469 1.00 0.00 O ATOM 47 CB GLU A 4 -3.095 3.935 0.131 1.00 0.00 C ATOM 48 CG GLU A 4 -3.920 4.148 -1.127 1.00 0.00 C ATOM 49 CD GLU A 4 -3.764 5.544 -1.699 1.00 0.00 C ATOM 50 OE1 GLU A 4 -2.852 5.747 -2.528 1.00 0.00 O ATOM 51 OE2 GLU A 4 -4.554 6.433 -1.318 1.00 0.00 O ATOM 0 H GLU A 4 -3.104 5.828 1.833 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.951 3.657 1.179 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.335 4.714 0.194 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.570 2.983 0.054 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.624 3.416 -1.879 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.971 3.967 -0.902 1.00 0.00 H new ATOM 58 N CYS A 5 -2.375 3.368 3.190 1.00 0.00 N ATOM 59 CA CYS A 5 -1.749 2.503 4.182 1.00 0.00 C ATOM 60 C CYS A 5 -2.309 2.778 5.574 1.00 0.00 C ATOM 61 O CYS A 5 -1.688 3.472 6.380 1.00 0.00 O ATOM 62 CB CYS A 5 -0.230 2.700 4.173 1.00 0.00 C ATOM 63 SG CYS A 5 0.717 1.174 3.868 1.00 0.00 S ATOM 0 H CYS A 5 -1.993 4.313 3.154 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.973 1.468 3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.026 3.433 3.408 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.077 3.120 5.131 1.00 0.00 H new ATOM 68 N ILE A 6 -3.488 2.230 5.851 1.00 0.00 N ATOM 69 CA ILE A 6 -4.132 2.418 7.145 1.00 0.00 C ATOM 70 C ILE A 6 -3.974 1.185 8.026 1.00 0.00 C ATOM 71 O ILE A 6 -3.291 1.223 9.048 1.00 0.00 O ATOM 72 CB ILE A 6 -5.630 2.735 6.989 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.841 3.807 5.918 1.00 0.00 C ATOM 74 CG2 ILE A 6 -6.219 3.181 8.319 1.00 0.00 C ATOM 75 CD1 ILE A 6 -5.206 5.136 6.261 1.00 0.00 C ATOM 0 H ILE A 6 -4.016 1.653 5.197 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.637 3.265 7.620 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.146 1.829 6.672 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.431 3.451 4.973 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.911 3.953 5.767 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.279 3.401 8.192 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.099 2.386 9.055 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.701 4.076 8.664 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.396 5.848 5.458 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.633 5.515 7.190 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.131 5.005 6.383 1.00 0.00 H new ATOM 87 N SER A 7 -4.610 0.094 7.620 1.00 0.00 N ATOM 88 CA SER A 7 -4.544 -1.153 8.369 1.00 0.00 C ATOM 89 C SER A 7 -3.706 -2.190 7.628 1.00 0.00 C ATOM 90 O SER A 7 -4.162 -3.304 7.368 1.00 0.00 O ATOM 91 CB SER A 7 -5.952 -1.698 8.620 1.00 0.00 C ATOM 92 OG SER A 7 -5.977 -2.542 9.757 1.00 0.00 O ATOM 0 H SER A 7 -5.178 0.048 6.774 1.00 0.00 H new ATOM 0 HA SER A 7 -4.067 -0.947 9.327 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.646 -0.870 8.763 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.292 -2.251 7.745 1.00 0.00 H new ATOM 0 HG SER A 7 -6.888 -2.876 9.897 1.00 0.00 H new ATOM 98 N ASN A 8 -2.476 -1.816 7.292 1.00 0.00 N ATOM 99 CA ASN A 8 -1.568 -2.713 6.583 1.00 0.00 C ATOM 100 C ASN A 8 -2.217 -3.255 5.309 1.00 0.00 C ATOM 101 O ASN A 8 -2.916 -4.268 5.344 1.00 0.00 O ATOM 102 CB ASN A 8 -1.156 -3.871 7.492 1.00 0.00 C ATOM 103 CG ASN A 8 -0.199 -4.826 6.822 1.00 0.00 C ATOM 104 OD1 ASN A 8 0.182 -4.640 5.666 1.00 0.00 O ATOM 105 ND2 ASN A 8 0.194 -5.859 7.550 1.00 0.00 N ATOM 0 H ASN A 8 -2.084 -0.897 7.499 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.681 -2.145 6.301 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.692 -3.472 8.394 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.046 -4.416 7.805 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.840 -6.543 7.157 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.149 -5.971 8.504 1.00 0.00 H new ATOM 112 N PRO A 9 -1.997 -2.587 4.161 1.00 0.00 N ATOM 113 CA PRO A 9 -2.569 -3.013 2.880 1.00 0.00 C ATOM 114 C PRO A 9 -2.110 -4.411 2.480 1.00 0.00 C ATOM 115 O PRO A 9 -2.851 -5.158 1.840 1.00 0.00 O ATOM 116 CB PRO A 9 -2.049 -1.975 1.878 1.00 0.00 C ATOM 117 CG PRO A 9 -0.888 -1.326 2.549 1.00 0.00 C ATOM 118 CD PRO A 9 -1.180 -1.371 4.021 1.00 0.00 C ATOM 0 HA PRO A 9 -3.657 -3.066 2.924 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.749 -2.448 0.943 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.820 -1.245 1.633 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.039 -1.852 2.319 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.765 -0.298 2.207 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.266 -1.429 4.612 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.718 -0.483 4.353 1.00 0.00 H new ATOM 126 N CYS A 10 -0.885 -4.760 2.858 1.00 0.00 N ATOM 127 CA CYS A 10 -0.333 -6.070 2.535 1.00 0.00 C ATOM 128 C CYS A 10 -1.119 -7.176 3.233 1.00 0.00 C ATOM 129 O CYS A 10 -1.863 -6.919 4.179 1.00 0.00 O ATOM 130 CB CYS A 10 1.145 -6.138 2.928 1.00 0.00 C ATOM 131 SG CYS A 10 2.109 -4.670 2.441 1.00 0.00 S ATOM 0 H CYS A 10 -0.257 -4.155 3.387 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.415 -6.219 1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.218 -6.266 4.008 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.592 -7.021 2.471 1.00 0.00 H new ATOM 136 N GLN A 11 -0.957 -8.404 2.752 1.00 0.00 N ATOM 137 CA GLN A 11 -1.663 -9.547 3.322 1.00 0.00 C ATOM 138 C GLN A 11 -0.698 -10.522 3.991 1.00 0.00 C ATOM 139 O GLN A 11 -1.062 -11.214 4.942 1.00 0.00 O ATOM 140 CB GLN A 11 -2.451 -10.271 2.229 1.00 0.00 C ATOM 141 CG GLN A 11 -3.921 -9.889 2.181 1.00 0.00 C ATOM 142 CD GLN A 11 -4.794 -10.826 2.994 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.995 -10.622 4.192 1.00 0.00 O ATOM 144 NE2 GLN A 11 -5.315 -11.860 2.346 1.00 0.00 N ATOM 0 H GLN A 11 -0.344 -8.634 1.970 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.348 -9.172 4.082 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.997 -10.055 1.262 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.369 -11.346 2.386 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.041 -8.872 2.554 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.259 -9.891 1.145 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.121 -11.990 1.353 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.909 -12.525 2.841 1.00 0.00 H new ATOM 153 N ASN A 12 0.528 -10.580 3.485 1.00 0.00 N ATOM 154 CA ASN A 12 1.536 -11.481 4.029 1.00 0.00 C ATOM 155 C ASN A 12 2.348 -10.816 5.141 1.00 0.00 C ATOM 156 O ASN A 12 3.378 -11.342 5.565 1.00 0.00 O ATOM 157 CB ASN A 12 2.465 -11.957 2.912 1.00 0.00 C ATOM 158 CG ASN A 12 1.981 -13.232 2.266 1.00 0.00 C ATOM 159 OD1 ASN A 12 1.138 -13.943 2.812 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.517 -13.527 1.093 1.00 0.00 N ATOM 0 H ASN A 12 0.848 -10.014 2.699 1.00 0.00 H new ATOM 0 HA ASN A 12 1.020 -12.337 4.464 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.547 -11.178 2.155 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.465 -12.115 3.317 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.234 -14.375 0.602 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.213 -12.906 0.680 1.00 0.00 H new ATOM 167 N ASP A 13 1.881 -9.661 5.614 1.00 0.00 N ATOM 168 CA ASP A 13 2.568 -8.933 6.678 1.00 0.00 C ATOM 169 C ASP A 13 3.827 -8.263 6.141 1.00 0.00 C ATOM 170 O ASP A 13 4.932 -8.490 6.637 1.00 0.00 O ATOM 171 CB ASP A 13 2.917 -9.874 7.838 1.00 0.00 C ATOM 172 CG ASP A 13 2.467 -9.328 9.179 1.00 0.00 C ATOM 173 OD1 ASP A 13 2.469 -8.090 9.347 1.00 0.00 O ATOM 174 OD2 ASP A 13 2.114 -10.138 10.063 1.00 0.00 O ATOM 0 H ASP A 13 1.030 -9.210 5.277 1.00 0.00 H new ATOM 0 HA ASP A 13 1.897 -8.160 7.051 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.450 -10.844 7.668 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.994 -10.038 7.858 1.00 0.00 H new ATOM 179 N ALA A 14 3.649 -7.438 5.118 1.00 0.00 N ATOM 180 CA ALA A 14 4.759 -6.731 4.499 1.00 0.00 C ATOM 181 C ALA A 14 4.948 -5.351 5.120 1.00 0.00 C ATOM 182 O ALA A 14 4.106 -4.884 5.888 1.00 0.00 O ATOM 183 CB ALA A 14 4.524 -6.619 3.001 1.00 0.00 C ATOM 0 H ALA A 14 2.740 -7.242 4.698 1.00 0.00 H new ATOM 0 HA ALA A 14 5.673 -7.298 4.675 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.358 -6.089 2.541 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.446 -7.617 2.569 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.600 -6.071 2.818 1.00 0.00 H new ATOM 189 N THR A 15 6.057 -4.702 4.783 1.00 0.00 N ATOM 190 CA THR A 15 6.354 -3.374 5.308 1.00 0.00 C ATOM 191 C THR A 15 5.783 -2.289 4.399 1.00 0.00 C ATOM 192 O THR A 15 5.744 -2.445 3.178 1.00 0.00 O ATOM 193 CB THR A 15 7.867 -3.188 5.458 1.00 0.00 C ATOM 194 OG1 THR A 15 8.404 -4.144 6.354 1.00 0.00 O ATOM 195 CG2 THR A 15 8.257 -1.817 5.966 1.00 0.00 C ATOM 0 H THR A 15 6.765 -5.073 4.149 1.00 0.00 H new ATOM 0 HA THR A 15 5.885 -3.285 6.288 1.00 0.00 H new ATOM 0 HB THR A 15 8.272 -3.314 4.454 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.342 -1.755 6.048 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.902 -1.057 5.271 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.809 -1.651 6.946 1.00 0.00 H new ATOM 202 N CYS A 16 5.343 -1.191 5.003 1.00 0.00 N ATOM 203 CA CYS A 16 4.773 -0.080 4.250 1.00 0.00 C ATOM 204 C CYS A 16 5.753 1.088 4.177 1.00 0.00 C ATOM 205 O CYS A 16 6.373 1.452 5.176 1.00 0.00 O ATOM 206 CB CYS A 16 3.461 0.379 4.889 1.00 0.00 C ATOM 207 SG CYS A 16 2.653 1.763 4.022 1.00 0.00 S ATOM 0 H CYS A 16 5.370 -1.046 6.012 1.00 0.00 H new ATOM 0 HA CYS A 16 4.572 -0.427 3.236 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.772 -0.465 4.924 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.656 0.675 5.920 1.00 0.00 H new ATOM 212 N LEU A 17 5.886 1.669 2.990 1.00 0.00 N ATOM 213 CA LEU A 17 6.790 2.795 2.788 1.00 0.00 C ATOM 214 C LEU A 17 6.062 3.968 2.138 1.00 0.00 C ATOM 215 O LEU A 17 5.223 3.778 1.257 1.00 0.00 O ATOM 216 CB LEU A 17 7.979 2.373 1.921 1.00 0.00 C ATOM 217 CG LEU A 17 9.325 2.970 2.334 1.00 0.00 C ATOM 218 CD1 LEU A 17 9.810 2.345 3.632 1.00 0.00 C ATOM 219 CD2 LEU A 17 10.354 2.776 1.230 1.00 0.00 C ATOM 0 H LEU A 17 5.380 1.379 2.153 1.00 0.00 H new ATOM 0 HA LEU A 17 7.156 3.114 3.764 1.00 0.00 H new ATOM 0 HB2 LEU A 17 8.058 1.286 1.944 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.775 2.656 0.888 1.00 0.00 H new ATOM 0 HG LEU A 17 9.192 4.040 2.497 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.769 2.782 3.910 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.082 2.534 4.421 1.00 0.00 H new ATOM 0 HD13 LEU A 17 9.927 1.270 3.497 1.00 0.00 H new ATOM 0 HD21 LEU A 17 11.306 3.207 1.540 1.00 0.00 H new ATOM 0 HD22 LEU A 17 10.483 1.711 1.036 1.00 0.00 H new ATOM 0 HD23 LEU A 17 10.011 3.271 0.322 1.00 0.00 H new ATOM 231 N ASP A 18 6.387 5.178 2.580 1.00 0.00 N ATOM 232 CA ASP A 18 5.763 6.381 2.041 1.00 0.00 C ATOM 233 C ASP A 18 6.637 7.012 0.962 1.00 0.00 C ATOM 234 O ASP A 18 7.851 6.810 0.937 1.00 0.00 O ATOM 235 CB ASP A 18 5.502 7.390 3.161 1.00 0.00 C ATOM 236 CG ASP A 18 4.107 7.980 3.095 1.00 0.00 C ATOM 237 OD1 ASP A 18 3.620 8.227 1.972 1.00 0.00 O ATOM 238 OD2 ASP A 18 3.502 8.196 4.166 1.00 0.00 O ATOM 0 H ASP A 18 7.078 5.352 3.310 1.00 0.00 H new ATOM 0 HA ASP A 18 4.812 6.097 1.590 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.642 6.902 4.126 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.236 8.193 3.101 1.00 0.00 H new ATOM 243 N GLN A 19 6.013 7.775 0.072 1.00 0.00 N ATOM 244 CA GLN A 19 6.733 8.436 -1.010 1.00 0.00 C ATOM 245 C GLN A 19 6.235 9.863 -1.205 1.00 0.00 C ATOM 246 O GLN A 19 6.881 10.823 -0.785 1.00 0.00 O ATOM 247 CB GLN A 19 6.580 7.645 -2.311 1.00 0.00 C ATOM 248 CG GLN A 19 7.605 6.535 -2.474 1.00 0.00 C ATOM 249 CD GLN A 19 7.869 6.195 -3.927 1.00 0.00 C ATOM 250 OE1 GLN A 19 6.961 5.803 -4.661 1.00 0.00 O ATOM 251 NE2 GLN A 19 9.119 6.342 -4.353 1.00 0.00 N ATOM 0 H GLN A 19 5.008 7.951 0.078 1.00 0.00 H new ATOM 0 HA GLN A 19 7.788 8.475 -0.739 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.580 7.213 -2.348 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.662 8.330 -3.155 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.539 6.835 -1.999 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.255 5.643 -1.954 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.841 6.670 -3.712 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.356 6.127 -5.321 1.00 0.00 H new ATOM 260 N ILE A 20 5.079 9.996 -1.845 1.00 0.00 N ATOM 261 CA ILE A 20 4.489 11.304 -2.099 1.00 0.00 C ATOM 262 C ILE A 20 2.968 11.238 -2.060 1.00 0.00 C ATOM 263 O ILE A 20 2.313 12.072 -1.436 1.00 0.00 O ATOM 264 CB ILE A 20 4.933 11.869 -3.461 1.00 0.00 C ATOM 265 CG1 ILE A 20 6.451 11.752 -3.617 1.00 0.00 C ATOM 266 CG2 ILE A 20 4.491 13.317 -3.604 1.00 0.00 C ATOM 267 CD1 ILE A 20 6.959 12.228 -4.961 1.00 0.00 C ATOM 0 H ILE A 20 4.531 9.212 -2.198 1.00 0.00 H new ATOM 0 HA ILE A 20 4.842 11.967 -1.309 1.00 0.00 H new ATOM 0 HB ILE A 20 4.460 11.285 -4.251 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.935 12.330 -2.829 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.744 10.712 -3.475 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.812 13.702 -4.572 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.405 13.375 -3.533 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.938 13.914 -2.809 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.042 12.116 -5.001 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.503 11.634 -5.753 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.697 13.277 -5.098 1.00 0.00 H new ATOM 279 N GLY A 21 2.411 10.239 -2.734 1.00 0.00 N ATOM 280 CA GLY A 21 0.969 10.077 -2.768 1.00 0.00 C ATOM 281 C GLY A 21 0.553 8.680 -3.179 1.00 0.00 C ATOM 282 O GLY A 21 -0.518 8.488 -3.756 1.00 0.00 O ATOM 0 H GLY A 21 2.933 9.537 -3.259 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.558 10.300 -1.783 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.542 10.799 -3.463 1.00 0.00 H new ATOM 286 N GLU A 22 1.401 7.701 -2.883 1.00 0.00 N ATOM 287 CA GLU A 22 1.117 6.312 -3.226 1.00 0.00 C ATOM 288 C GLU A 22 1.588 5.372 -2.120 1.00 0.00 C ATOM 289 O GLU A 22 2.428 5.736 -1.299 1.00 0.00 O ATOM 290 CB GLU A 22 1.793 5.943 -4.548 1.00 0.00 C ATOM 291 CG GLU A 22 1.475 6.903 -5.683 1.00 0.00 C ATOM 292 CD GLU A 22 1.192 6.188 -6.990 1.00 0.00 C ATOM 293 OE1 GLU A 22 2.068 5.423 -7.449 1.00 0.00 O ATOM 294 OE2 GLU A 22 0.097 6.391 -7.554 1.00 0.00 O ATOM 0 H GLU A 22 2.291 7.844 -2.406 1.00 0.00 H new ATOM 0 HA GLU A 22 0.038 6.203 -3.335 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.872 5.915 -4.399 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.484 4.938 -4.836 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.611 7.509 -5.410 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.313 7.587 -5.821 1.00 0.00 H new ATOM 301 N PHE A 23 1.039 4.161 -2.107 1.00 0.00 N ATOM 302 CA PHE A 23 1.402 3.169 -1.102 1.00 0.00 C ATOM 303 C PHE A 23 2.466 2.216 -1.635 1.00 0.00 C ATOM 304 O PHE A 23 2.498 1.909 -2.827 1.00 0.00 O ATOM 305 CB PHE A 23 0.169 2.382 -0.663 1.00 0.00 C ATOM 306 CG PHE A 23 -0.455 1.590 -1.772 1.00 0.00 C ATOM 307 CD1 PHE A 23 -1.408 2.164 -2.595 1.00 0.00 C ATOM 308 CD2 PHE A 23 -0.087 0.273 -1.991 1.00 0.00 C ATOM 309 CE1 PHE A 23 -1.985 1.437 -3.619 1.00 0.00 C ATOM 310 CE2 PHE A 23 -0.660 -0.459 -3.012 1.00 0.00 C ATOM 311 CZ PHE A 23 -1.610 0.123 -3.829 1.00 0.00 C ATOM 0 H PHE A 23 0.342 3.844 -2.781 1.00 0.00 H new ATOM 0 HA PHE A 23 1.813 3.696 -0.241 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.447 1.706 0.145 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.570 3.074 -0.259 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.704 3.190 -2.435 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.656 -0.187 -1.356 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.728 1.895 -4.255 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.366 -1.486 -3.172 1.00 0.00 H new ATOM 0 HZ PHE A 23 -2.058 -0.447 -4.629 1.00 0.00 H new ATOM 321 N GLN A 24 3.335 1.749 -0.745 1.00 0.00 N ATOM 322 CA GLN A 24 4.401 0.829 -1.126 1.00 0.00 C ATOM 323 C GLN A 24 4.446 -0.369 -0.183 1.00 0.00 C ATOM 324 O GLN A 24 4.669 -0.219 1.018 1.00 0.00 O ATOM 325 CB GLN A 24 5.751 1.552 -1.126 1.00 0.00 C ATOM 326 CG GLN A 24 6.378 1.663 -2.506 1.00 0.00 C ATOM 327 CD GLN A 24 6.555 3.100 -2.954 1.00 0.00 C ATOM 328 OE1 GLN A 24 7.677 3.595 -3.064 1.00 0.00 O ATOM 329 NE2 GLN A 24 5.445 3.780 -3.217 1.00 0.00 N ATOM 0 H GLN A 24 3.322 1.992 0.245 1.00 0.00 H new ATOM 0 HA GLN A 24 4.195 0.466 -2.133 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.619 2.552 -0.714 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.438 1.023 -0.465 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.348 1.166 -2.501 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.754 1.136 -3.228 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.535 3.331 -3.113 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.502 4.751 -3.523 1.00 0.00 H new ATOM 338 N CYS A 25 4.231 -1.559 -0.736 1.00 0.00 N ATOM 339 CA CYS A 25 4.246 -2.783 0.057 1.00 0.00 C ATOM 340 C CYS A 25 5.518 -3.585 -0.202 1.00 0.00 C ATOM 341 O CYS A 25 5.734 -4.086 -1.306 1.00 0.00 O ATOM 342 CB CYS A 25 3.017 -3.636 -0.264 1.00 0.00 C ATOM 343 SG CYS A 25 2.932 -5.202 0.664 1.00 0.00 S ATOM 0 H CYS A 25 4.045 -1.701 -1.729 1.00 0.00 H new ATOM 0 HA CYS A 25 4.223 -2.505 1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.120 -3.054 -0.055 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.011 -3.858 -1.331 1.00 0.00 H new ATOM 348 N ILE A 26 6.353 -3.707 0.824 1.00 0.00 N ATOM 349 CA ILE A 26 7.599 -4.453 0.709 1.00 0.00 C ATOM 350 C ILE A 26 7.392 -5.919 1.072 1.00 0.00 C ATOM 351 O ILE A 26 7.251 -6.264 2.245 1.00 0.00 O ATOM 352 CB ILE A 26 8.697 -3.862 1.613 1.00 0.00 C ATOM 353 CG1 ILE A 26 8.790 -2.348 1.418 1.00 0.00 C ATOM 354 CG2 ILE A 26 10.036 -4.522 1.321 1.00 0.00 C ATOM 355 CD1 ILE A 26 9.724 -1.670 2.396 1.00 0.00 C ATOM 0 H ILE A 26 6.189 -3.299 1.744 1.00 0.00 H new ATOM 0 HA ILE A 26 7.919 -4.377 -0.330 1.00 0.00 H new ATOM 0 HB ILE A 26 8.435 -4.060 2.652 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.127 -2.140 0.402 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.795 -1.915 1.518 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.802 -4.094 1.968 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.962 -5.593 1.507 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.305 -4.353 0.279 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.741 -0.598 2.199 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.376 -1.847 3.414 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.729 -2.076 2.280 1.00 0.00 H new ATOM 367 N CYS A 27 7.372 -6.778 0.058 1.00 0.00 N ATOM 368 CA CYS A 27 7.177 -8.206 0.271 1.00 0.00 C ATOM 369 C CYS A 27 8.503 -8.904 0.559 1.00 0.00 C ATOM 370 O CYS A 27 9.575 -8.336 0.349 1.00 0.00 O ATOM 371 CB CYS A 27 6.509 -8.840 -0.950 1.00 0.00 C ATOM 372 SG CYS A 27 5.441 -10.262 -0.559 1.00 0.00 S ATOM 0 H CYS A 27 7.489 -6.509 -0.919 1.00 0.00 H new ATOM 0 HA CYS A 27 6.528 -8.330 1.138 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.914 -8.082 -1.460 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.282 -9.161 -1.648 1.00 0.00 H new ATOM 377 N MET A 28 8.418 -10.139 1.042 1.00 0.00 N ATOM 378 CA MET A 28 9.606 -10.920 1.361 1.00 0.00 C ATOM 379 C MET A 28 10.475 -11.122 0.122 1.00 0.00 C ATOM 380 O MET A 28 10.076 -10.772 -0.990 1.00 0.00 O ATOM 381 CB MET A 28 9.202 -12.275 1.950 1.00 0.00 C ATOM 382 CG MET A 28 9.574 -12.434 3.414 1.00 0.00 C ATOM 383 SD MET A 28 9.838 -14.156 3.881 1.00 0.00 S ATOM 384 CE MET A 28 11.603 -14.157 4.187 1.00 0.00 C ATOM 0 H MET A 28 7.537 -10.621 1.221 1.00 0.00 H new ATOM 0 HA MET A 28 10.189 -10.370 2.100 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.125 -12.403 1.841 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.677 -13.069 1.374 1.00 0.00 H new ATOM 0 HG2 MET A 28 10.480 -11.863 3.619 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.784 -12.011 4.034 1.00 0.00 H new ATOM 0 HE1 MET A 28 11.820 -14.768 5.063 1.00 0.00 H new ATOM 0 HE2 MET A 28 12.122 -14.568 3.321 1.00 0.00 H new ATOM 0 HE3 MET A 28 11.942 -13.136 4.363 1.00 0.00 H new ATOM 394 N PRO A 29 11.681 -11.692 0.294 1.00 0.00 N ATOM 395 CA PRO A 29 12.603 -11.938 -0.816 1.00 0.00 C ATOM 396 C PRO A 29 12.212 -13.163 -1.635 1.00 0.00 C ATOM 397 O PRO A 29 12.326 -14.296 -1.170 1.00 0.00 O ATOM 398 CB PRO A 29 13.934 -12.168 -0.110 1.00 0.00 C ATOM 399 CG PRO A 29 13.562 -12.760 1.205 1.00 0.00 C ATOM 400 CD PRO A 29 12.240 -12.144 1.585 1.00 0.00 C ATOM 0 HA PRO A 29 12.617 -11.116 -1.531 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.575 -12.840 -0.681 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.483 -11.235 0.016 1.00 0.00 H new ATOM 0 HG2 PRO A 29 13.480 -13.845 1.134 1.00 0.00 H new ATOM 0 HG3 PRO A 29 14.322 -12.546 1.957 1.00 0.00 H new ATOM 0 HD2 PRO A 29 11.587 -12.867 2.073 1.00 0.00 H new ATOM 0 HD3 PRO A 29 12.370 -11.313 2.278 1.00 0.00 H new ATOM 408 N GLY A 30 11.746 -12.925 -2.856 1.00 0.00 N ATOM 409 CA GLY A 30 11.341 -14.017 -3.722 1.00 0.00 C ATOM 410 C GLY A 30 9.839 -14.226 -3.728 1.00 0.00 C ATOM 411 O GLY A 30 9.360 -15.321 -4.022 1.00 0.00 O ATOM 0 H GLY A 30 11.641 -11.995 -3.262 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.681 -13.816 -4.738 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.831 -14.935 -3.398 1.00 0.00 H new ATOM 415 N TYR A 31 9.094 -13.174 -3.401 1.00 0.00 N ATOM 416 CA TYR A 31 7.639 -13.248 -3.370 1.00 0.00 C ATOM 417 C TYR A 31 7.038 -12.641 -4.633 1.00 0.00 C ATOM 418 O TYR A 31 7.761 -12.238 -5.543 1.00 0.00 O ATOM 419 CB TYR A 31 7.100 -12.524 -2.134 1.00 0.00 C ATOM 420 CG TYR A 31 6.975 -13.413 -0.916 1.00 0.00 C ATOM 421 CD1 TYR A 31 8.091 -14.026 -0.361 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.739 -13.639 -0.323 1.00 0.00 C ATOM 423 CE1 TYR A 31 7.980 -14.838 0.752 1.00 0.00 C ATOM 424 CE2 TYR A 31 5.620 -14.450 0.790 1.00 0.00 C ATOM 425 CZ TYR A 31 6.743 -15.047 1.323 1.00 0.00 C ATOM 426 OH TYR A 31 6.628 -15.855 2.431 1.00 0.00 O ATOM 0 H TYR A 31 9.475 -12.261 -3.154 1.00 0.00 H new ATOM 0 HA TYR A 31 7.352 -14.298 -3.322 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.758 -11.688 -1.897 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.122 -12.103 -2.368 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.062 -13.865 -0.807 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.857 -13.174 -0.738 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.858 -15.306 1.172 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.652 -14.615 1.240 1.00 0.00 H new ATOM 0 HH TYR A 31 5.689 -15.896 2.710 1.00 0.00 H new ATOM 436 N GLU A 32 5.711 -12.579 -4.681 1.00 0.00 N ATOM 437 CA GLU A 32 5.015 -12.022 -5.835 1.00 0.00 C ATOM 438 C GLU A 32 3.691 -11.388 -5.419 1.00 0.00 C ATOM 439 O GLU A 32 3.360 -11.340 -4.234 1.00 0.00 O ATOM 440 CB GLU A 32 4.766 -13.110 -6.880 1.00 0.00 C ATOM 441 CG GLU A 32 5.916 -13.289 -7.858 1.00 0.00 C ATOM 442 CD GLU A 32 6.322 -14.741 -8.023 1.00 0.00 C ATOM 443 OE1 GLU A 32 7.031 -15.264 -7.138 1.00 0.00 O ATOM 444 OE2 GLU A 32 5.933 -15.354 -9.040 1.00 0.00 O ATOM 0 H GLU A 32 5.097 -12.907 -3.935 1.00 0.00 H new ATOM 0 HA GLU A 32 5.647 -11.248 -6.270 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.583 -14.056 -6.371 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.861 -12.867 -7.437 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.629 -12.884 -8.828 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.774 -12.713 -7.513 1.00 0.00 H new ATOM 451 N GLY A 33 2.939 -10.901 -6.400 1.00 0.00 N ATOM 452 CA GLY A 33 1.661 -10.277 -6.116 1.00 0.00 C ATOM 453 C GLY A 33 1.757 -8.766 -6.038 1.00 0.00 C ATOM 454 O GLY A 33 2.852 -8.205 -6.079 1.00 0.00 O ATOM 0 H GLY A 33 3.192 -10.928 -7.388 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.946 -10.553 -6.891 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.274 -10.662 -5.173 1.00 0.00 H new ATOM 458 N VAL A 34 0.609 -8.106 -5.923 1.00 0.00 N ATOM 459 CA VAL A 34 0.569 -6.651 -5.837 1.00 0.00 C ATOM 460 C VAL A 34 0.649 -6.185 -4.388 1.00 0.00 C ATOM 461 O VAL A 34 1.475 -5.340 -4.042 1.00 0.00 O ATOM 462 CB VAL A 34 -0.713 -6.086 -6.477 1.00 0.00 C ATOM 463 CG1 VAL A 34 -0.645 -4.568 -6.558 1.00 0.00 C ATOM 464 CG2 VAL A 34 -0.933 -6.690 -7.855 1.00 0.00 C ATOM 0 H VAL A 34 -0.306 -8.556 -5.887 1.00 0.00 H new ATOM 0 HA VAL A 34 1.434 -6.277 -6.384 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.561 -6.356 -5.847 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.559 -4.187 -7.013 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.539 -4.155 -5.555 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.212 -4.274 -7.164 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.843 -6.279 -8.291 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.084 -6.453 -8.496 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.030 -7.772 -7.767 1.00 0.00 H new ATOM 474 N TYR A 35 -0.212 -6.743 -3.543 1.00 0.00 N ATOM 475 CA TYR A 35 -0.238 -6.386 -2.129 1.00 0.00 C ATOM 476 C TYR A 35 0.528 -7.410 -1.298 1.00 0.00 C ATOM 477 O TYR A 35 0.207 -7.645 -0.133 1.00 0.00 O ATOM 478 CB TYR A 35 -1.680 -6.284 -1.631 1.00 0.00 C ATOM 479 CG TYR A 35 -2.307 -4.928 -1.867 1.00 0.00 C ATOM 480 CD1 TYR A 35 -1.835 -3.798 -1.212 1.00 0.00 C ATOM 481 CD2 TYR A 35 -3.370 -4.779 -2.748 1.00 0.00 C ATOM 482 CE1 TYR A 35 -2.404 -2.558 -1.428 1.00 0.00 C ATOM 483 CE2 TYR A 35 -3.946 -3.541 -2.969 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.458 -2.434 -2.307 1.00 0.00 C ATOM 485 OH TYR A 35 -4.029 -1.201 -2.525 1.00 0.00 O ATOM 0 H TYR A 35 -0.901 -7.445 -3.813 1.00 0.00 H new ATOM 0 HA TYR A 35 0.245 -5.416 -2.016 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.282 -7.045 -2.128 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.704 -6.505 -0.564 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.009 -3.890 -0.522 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -3.753 -5.644 -3.269 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.024 -1.689 -0.910 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.773 -3.442 -3.656 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.355 -0.587 -2.884 1.00 0.00 H new ATOM 495 N CYS A 36 1.541 -8.021 -1.906 1.00 0.00 N ATOM 496 CA CYS A 36 2.352 -9.021 -1.222 1.00 0.00 C ATOM 497 C CYS A 36 1.484 -10.169 -0.712 1.00 0.00 C ATOM 498 O CYS A 36 1.284 -10.323 0.493 1.00 0.00 O ATOM 499 CB CYS A 36 3.111 -8.384 -0.057 1.00 0.00 C ATOM 500 SG CYS A 36 4.178 -9.543 0.859 1.00 0.00 S ATOM 0 H CYS A 36 1.819 -7.841 -2.871 1.00 0.00 H new ATOM 0 HA CYS A 36 3.070 -9.421 -1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.724 -7.568 -0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.392 -7.945 0.635 1.00 0.00 H new ATOM 505 N GLU A 37 0.970 -10.970 -1.638 1.00 0.00 N ATOM 506 CA GLU A 37 0.122 -12.102 -1.283 1.00 0.00 C ATOM 507 C GLU A 37 0.169 -13.180 -2.363 1.00 0.00 C ATOM 508 O GLU A 37 -0.773 -13.956 -2.520 1.00 0.00 O ATOM 509 CB GLU A 37 -1.320 -11.632 -1.069 1.00 0.00 C ATOM 510 CG GLU A 37 -2.252 -12.713 -0.538 1.00 0.00 C ATOM 511 CD GLU A 37 -1.622 -13.553 0.558 1.00 0.00 C ATOM 512 OE1 GLU A 37 -0.683 -14.319 0.254 1.00 0.00 O ATOM 513 OE2 GLU A 37 -2.067 -13.444 1.720 1.00 0.00 O ATOM 0 H GLU A 37 1.125 -10.857 -2.640 1.00 0.00 H new ATOM 0 HA GLU A 37 0.498 -12.533 -0.355 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.318 -10.794 -0.372 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.714 -11.260 -2.015 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.159 -12.246 -0.154 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.551 -13.363 -1.360 1.00 0.00 H new ATOM 520 N ILE A 38 1.272 -13.223 -3.104 1.00 0.00 N ATOM 521 CA ILE A 38 1.439 -14.207 -4.167 1.00 0.00 C ATOM 522 C ILE A 38 2.885 -14.688 -4.248 1.00 0.00 C ATOM 523 O ILE A 38 3.718 -14.326 -3.417 1.00 0.00 O ATOM 524 CB ILE A 38 1.024 -13.634 -5.536 1.00 0.00 C ATOM 525 CG1 ILE A 38 -0.354 -12.975 -5.440 1.00 0.00 C ATOM 526 CG2 ILE A 38 1.025 -14.729 -6.592 1.00 0.00 C ATOM 527 CD1 ILE A 38 -1.476 -13.954 -5.165 1.00 0.00 C ATOM 0 H ILE A 38 2.062 -12.589 -2.988 1.00 0.00 H new ATOM 0 HA ILE A 38 0.791 -15.048 -3.923 1.00 0.00 H new ATOM 0 HB ILE A 38 1.748 -12.875 -5.831 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.335 -12.226 -4.649 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.562 -12.449 -6.372 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.730 -14.308 -7.553 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.025 -15.154 -6.674 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.321 -15.510 -6.307 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.423 -13.416 -5.110 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.522 -14.689 -5.968 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.292 -14.462 -4.218 1.00 0.00 H new TER 539 ILE A 38 HETATM 540 C1 FUC A 39 9.774 -4.334 6.285 1.00 0.00 C HETATM 541 C2 FUC A 39 10.256 -5.094 7.517 1.00 0.00 C HETATM 542 C3 FUC A 39 9.607 -6.472 7.567 1.00 0.00 C HETATM 543 C4 FUC A 39 9.859 -7.207 6.256 1.00 0.00 C HETATM 544 C5 FUC A 39 9.388 -6.352 5.083 1.00 0.00 C HETATM 545 C6 FUC A 39 9.680 -6.997 3.742 1.00 0.00 C HETATM 546 O2 FUC A 39 9.922 -4.364 8.689 1.00 0.00 O HETATM 547 O3 FUC A 39 10.160 -7.228 8.661 1.00 0.00 O HETATM 548 O4 FUC A 39 11.245 -7.484 6.121 1.00 0.00 O HETATM 549 O5 FUC A 39 10.059 -5.079 5.099 1.00 0.00 O HETATM 0 HO4 FUC A 39 11.641 -7.612 7.008 1.00 0.00 H new HETATM 0 HO2 FUC A 39 9.050 -3.933 8.569 1.00 0.00 H new HETATM 0 H63 FUC A 39 10.754 -7.148 3.637 1.00 0.00 H new HETATM 0 H62 FUC A 39 9.171 -7.959 3.682 1.00 0.00 H new HETATM 0 H61 FUC A 39 9.325 -6.348 2.941 1.00 0.00 H new HETATM 0 H5 FUC A 39 8.310 -6.239 5.199 1.00 0.00 H new HETATM 0 H4 FUC A 39 9.303 -8.145 6.260 1.00 0.00 H new HETATM 0 H3 FUC A 39 8.533 -6.359 7.714 1.00 0.00 H new HETATM 0 H2 FUC A 39 11.338 -5.213 7.461 1.00 0.00 H new HETATM 560 C1 NAG A 40 9.282 -8.074 9.320 1.00 0.00 C HETATM 561 C2 NAG A 40 10.007 -8.786 10.458 1.00 0.00 C HETATM 562 C3 NAG A 40 9.024 -9.648 11.240 1.00 0.00 C HETATM 563 C4 NAG A 40 7.843 -8.801 11.698 1.00 0.00 C HETATM 564 C5 NAG A 40 7.219 -8.082 10.504 1.00 0.00 C HETATM 565 C6 NAG A 40 6.094 -7.151 10.915 1.00 0.00 C HETATM 566 C7 NAG A 40 12.308 -9.136 9.842 1.00 0.00 C HETATM 567 C8 NAG A 40 13.385 -10.082 9.338 1.00 0.00 C HETATM 568 N2 NAG A 40 11.070 -9.615 9.923 1.00 0.00 N HETATM 569 O3 NAG A 40 9.675 -10.207 12.371 1.00 0.00 O HETATM 570 O4 NAG A 40 6.870 -9.631 12.314 1.00 0.00 O HETATM 571 O5 NAG A 40 8.209 -7.282 9.835 1.00 0.00 O HETATM 572 O6 NAG A 40 6.315 -6.619 12.213 1.00 0.00 O HETATM 573 O7 NAG A 40 12.605 -7.991 10.179 1.00 0.00 O HETATM 0 HO6 NAG A 40 5.576 -6.021 12.452 1.00 0.00 H new HETATM 0 HO4 NAG A 40 6.285 -9.085 12.880 1.00 0.00 H new HETATM 0 HO3 NAG A 40 9.041 -10.760 12.874 1.00 0.00 H new HETATM 0 HN2 NAG A 40 10.868 -10.564 9.609 1.00 0.00 H new HETATM 0 H83 NAG A 40 13.449 -10.946 10.000 1.00 0.00 H new HETATM 0 H82 NAG A 40 13.135 -10.415 8.331 1.00 0.00 H new HETATM 0 H81 NAG A 40 14.345 -9.565 9.321 1.00 0.00 H new HETATM 0 H62 NAG A 40 6.011 -6.337 10.195 1.00 0.00 H new HETATM 0 H61 NAG A 40 5.147 -7.691 10.897 1.00 0.00 H new HETATM 0 H5 NAG A 40 6.824 -8.860 9.851 1.00 0.00 H new HETATM 0 H4 NAG A 40 8.196 -8.060 12.415 1.00 0.00 H new HETATM 0 H3 NAG A 40 8.662 -10.450 10.597 1.00 0.00 H new HETATM 0 H2 NAG A 40 10.438 -8.041 11.126 1.00 0.00 H new