USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 274 hydrogens (24 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ -166:sc= -0.0463 (180deg=-0.246) USER MOD Single : A 3 ASN : amide:sc= -0.0214 K(o=-0.021,f=-1.6) USER MOD Single : A 7 SER OG : rot -66:sc= 1.15 USER MOD Single : A 8 ASN : amide:sc= -0.463 K(o=-0.46,f=-3.2!) USER MOD Single : A 11 GLN : amide:sc= -0.184 K(o=-0.18,f=-3!) USER MOD Single : A 12 ASN : amide:sc= -2.53 K(o=-2.5,f=-4.5!) USER MOD Single : A 19 GLN : amide:sc= -0.256 X(o=-0.26,f=-0.041) USER MOD Single : A 24 GLN : amide:sc= -0.144 X(o=-0.14,f=0) USER MOD Single : A 28 MET CE :methyl -106:sc= -1.45 (180deg=-4.02!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -68:sc= 1.54 USER MOD Single : A 39 FUC O2 : rot 27:sc= 0.0183 USER MOD Single : A 39 FUC O4 : rot 25:sc= 0.0435 USER MOD Single : A 40 NAG O3 : rot 180:sc= 0 USER MOD Single : A 40 NAG O4 : rot -141:sc= 0.498 USER MOD Single : A 40 NAG O6 : rot 180:sc= 0.504 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.449 11.909 6.309 1.00 0.00 N ATOM 2 CA ASP A 1 -1.727 10.714 6.730 1.00 0.00 C ATOM 3 C ASP A 1 -2.368 9.458 6.150 1.00 0.00 C ATOM 4 O ASP A 1 -1.684 8.476 5.864 1.00 0.00 O ATOM 5 CB ASP A 1 -1.693 10.625 8.257 1.00 0.00 C ATOM 6 CG ASP A 1 -0.664 9.629 8.755 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.475 8.589 8.090 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.048 9.889 9.810 1.00 0.00 O ATOM 0 H1 ASP A 1 -1.873 12.751 6.510 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.642 11.857 5.288 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.348 11.972 6.828 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.706 10.785 6.354 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.472 11.609 8.671 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -2.679 10.339 8.624 1.00 0.00 H new ATOM 13 N VAL A 2 -3.685 9.497 5.978 1.00 0.00 N ATOM 14 CA VAL A 2 -4.419 8.361 5.431 1.00 0.00 C ATOM 15 C VAL A 2 -4.528 8.458 3.914 1.00 0.00 C ATOM 16 O VAL A 2 -4.623 9.551 3.356 1.00 0.00 O ATOM 17 CB VAL A 2 -5.834 8.267 6.031 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.766 7.962 7.519 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.609 9.550 5.776 1.00 0.00 C ATOM 0 H VAL A 2 -4.266 10.303 6.209 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.859 7.464 5.696 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.362 7.448 5.541 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.776 7.900 7.924 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.254 7.012 7.673 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.219 8.755 8.028 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.606 9.464 6.207 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.086 10.389 6.235 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.691 9.718 4.702 1.00 0.00 H new ATOM 29 N ASN A 3 -4.515 7.307 3.250 1.00 0.00 N ATOM 30 CA ASN A 3 -4.612 7.263 1.796 1.00 0.00 C ATOM 31 C ASN A 3 -4.798 5.831 1.303 1.00 0.00 C ATOM 32 O ASN A 3 -5.847 5.481 0.764 1.00 0.00 O ATOM 33 CB ASN A 3 -3.363 7.876 1.161 1.00 0.00 C ATOM 34 CG ASN A 3 -3.615 8.372 -0.249 1.00 0.00 C ATOM 35 OD1 ASN A 3 -4.495 7.870 -0.948 1.00 0.00 O ATOM 36 ND2 ASN A 3 -2.841 9.364 -0.674 1.00 0.00 N ATOM 0 H ASN A 3 -4.438 6.393 3.696 1.00 0.00 H new ATOM 0 HA ASN A 3 -5.485 7.845 1.499 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -3.015 8.704 1.778 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -2.565 7.133 1.145 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.964 9.740 -1.614 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -2.124 9.750 -0.060 1.00 0.00 H new ATOM 43 N GLU A 4 -3.771 5.007 1.491 1.00 0.00 N ATOM 44 CA GLU A 4 -3.823 3.614 1.062 1.00 0.00 C ATOM 45 C GLU A 4 -3.336 2.679 2.166 1.00 0.00 C ATOM 46 O GLU A 4 -3.932 1.632 2.413 1.00 0.00 O ATOM 47 CB GLU A 4 -2.982 3.415 -0.200 1.00 0.00 C ATOM 48 CG GLU A 4 -3.709 3.789 -1.481 1.00 0.00 C ATOM 49 CD GLU A 4 -4.760 2.768 -1.872 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.534 1.563 -1.637 1.00 0.00 O ATOM 51 OE2 GLU A 4 -5.809 3.175 -2.415 1.00 0.00 O ATOM 0 H GLU A 4 -2.895 5.280 1.937 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.862 3.370 0.841 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.074 4.013 -0.120 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.672 2.372 -0.259 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.182 4.763 -1.355 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.985 3.888 -2.290 1.00 0.00 H new ATOM 58 N CYS A 5 -2.248 3.065 2.823 1.00 0.00 N ATOM 59 CA CYS A 5 -1.682 2.260 3.899 1.00 0.00 C ATOM 60 C CYS A 5 -2.287 2.645 5.245 1.00 0.00 C ATOM 61 O CYS A 5 -1.815 3.569 5.908 1.00 0.00 O ATOM 62 CB CYS A 5 -0.165 2.423 3.945 1.00 0.00 C ATOM 63 SG CYS A 5 0.724 0.952 4.552 1.00 0.00 S ATOM 0 H CYS A 5 -1.741 3.929 2.630 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.921 1.216 3.699 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.194 2.664 2.945 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.079 3.271 4.584 1.00 0.00 H new ATOM 68 N ILE A 6 -3.333 1.929 5.642 1.00 0.00 N ATOM 69 CA ILE A 6 -4.004 2.193 6.909 1.00 0.00 C ATOM 70 C ILE A 6 -4.135 0.922 7.737 1.00 0.00 C ATOM 71 O ILE A 6 -3.540 0.798 8.807 1.00 0.00 O ATOM 72 CB ILE A 6 -5.403 2.795 6.692 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.348 3.913 5.649 1.00 0.00 C ATOM 74 CG2 ILE A 6 -5.965 3.315 8.007 1.00 0.00 C ATOM 75 CD1 ILE A 6 -4.427 5.051 6.030 1.00 0.00 C ATOM 0 H ILE A 6 -3.735 1.161 5.104 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.387 2.913 7.447 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.065 2.013 6.320 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.021 3.495 4.697 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.353 4.306 5.496 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.955 3.738 7.838 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.038 2.495 8.721 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.305 4.085 8.406 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.438 5.807 5.245 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.766 5.495 6.966 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.413 4.672 6.155 1.00 0.00 H new ATOM 87 N SER A 7 -4.920 -0.022 7.231 1.00 0.00 N ATOM 88 CA SER A 7 -5.133 -1.288 7.919 1.00 0.00 C ATOM 89 C SER A 7 -4.251 -2.383 7.328 1.00 0.00 C ATOM 90 O SER A 7 -4.733 -3.449 6.946 1.00 0.00 O ATOM 91 CB SER A 7 -6.605 -1.697 7.835 1.00 0.00 C ATOM 92 OG SER A 7 -6.793 -3.026 8.288 1.00 0.00 O ATOM 0 H SER A 7 -5.419 0.066 6.346 1.00 0.00 H new ATOM 0 HA SER A 7 -4.861 -1.155 8.966 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.209 -1.016 8.435 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.952 -1.608 6.805 1.00 0.00 H new ATOM 0 HG SER A 7 -6.347 -3.647 7.675 1.00 0.00 H new ATOM 98 N ASN A 8 -2.951 -2.111 7.259 1.00 0.00 N ATOM 99 CA ASN A 8 -1.993 -3.069 6.719 1.00 0.00 C ATOM 100 C ASN A 8 -2.419 -3.553 5.332 1.00 0.00 C ATOM 101 O ASN A 8 -3.133 -4.548 5.207 1.00 0.00 O ATOM 102 CB ASN A 8 -1.851 -4.261 7.666 1.00 0.00 C ATOM 103 CG ASN A 8 -0.847 -5.279 7.178 1.00 0.00 C ATOM 104 OD1 ASN A 8 -0.233 -5.111 6.126 1.00 0.00 O ATOM 105 ND2 ASN A 8 -0.680 -6.342 7.948 1.00 0.00 N ATOM 0 H ASN A 8 -2.537 -1.233 7.571 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.030 -2.567 6.624 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.550 -3.903 8.651 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.822 -4.743 7.785 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.017 -7.069 7.677 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.214 -6.435 8.812 1.00 0.00 H new ATOM 112 N PRO A 9 -1.988 -2.853 4.267 1.00 0.00 N ATOM 113 CA PRO A 9 -2.333 -3.223 2.891 1.00 0.00 C ATOM 114 C PRO A 9 -1.827 -4.613 2.524 1.00 0.00 C ATOM 115 O PRO A 9 -2.608 -5.491 2.157 1.00 0.00 O ATOM 116 CB PRO A 9 -1.638 -2.158 2.033 1.00 0.00 C ATOM 117 CG PRO A 9 -0.599 -1.556 2.917 1.00 0.00 C ATOM 118 CD PRO A 9 -1.133 -1.654 4.317 1.00 0.00 C ATOM 0 HA PRO A 9 -3.412 -3.260 2.744 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.189 -2.601 1.144 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.347 -1.405 1.690 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.348 -2.088 2.823 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.410 -0.518 2.644 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.331 -1.761 5.047 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.701 -0.766 4.595 1.00 0.00 H new ATOM 126 N CYS A 10 -0.515 -4.809 2.626 1.00 0.00 N ATOM 127 CA CYS A 10 0.095 -6.096 2.304 1.00 0.00 C ATOM 128 C CYS A 10 -0.630 -7.235 3.015 1.00 0.00 C ATOM 129 O CYS A 10 -0.903 -7.160 4.214 1.00 0.00 O ATOM 130 CB CYS A 10 1.576 -6.092 2.684 1.00 0.00 C ATOM 131 SG CYS A 10 2.667 -5.413 1.392 1.00 0.00 S ATOM 0 H CYS A 10 0.146 -4.093 2.929 1.00 0.00 H new ATOM 0 HA CYS A 10 0.008 -6.254 1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.705 -5.511 3.597 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.886 -7.112 2.909 1.00 0.00 H new ATOM 136 N GLN A 11 -0.948 -8.284 2.265 1.00 0.00 N ATOM 137 CA GLN A 11 -1.655 -9.434 2.815 1.00 0.00 C ATOM 138 C GLN A 11 -0.691 -10.548 3.209 1.00 0.00 C ATOM 139 O GLN A 11 -1.036 -11.728 3.144 1.00 0.00 O ATOM 140 CB GLN A 11 -2.666 -9.964 1.796 1.00 0.00 C ATOM 141 CG GLN A 11 -4.032 -9.306 1.894 1.00 0.00 C ATOM 142 CD GLN A 11 -4.850 -9.831 3.056 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.303 -10.238 4.082 1.00 0.00 O ATOM 144 NE2 GLN A 11 -6.169 -9.826 2.903 1.00 0.00 N ATOM 0 H GLN A 11 -0.727 -8.362 1.272 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.177 -9.104 3.713 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.270 -9.812 0.792 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.779 -11.039 1.935 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.905 -8.229 2.001 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.578 -9.472 0.966 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.581 -9.480 2.036 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.771 -10.168 3.652 1.00 0.00 H new ATOM 153 N ASN A 12 0.519 -10.177 3.614 1.00 0.00 N ATOM 154 CA ASN A 12 1.517 -11.164 4.010 1.00 0.00 C ATOM 155 C ASN A 12 2.464 -10.627 5.084 1.00 0.00 C ATOM 156 O ASN A 12 3.498 -11.232 5.365 1.00 0.00 O ATOM 157 CB ASN A 12 2.312 -11.619 2.787 1.00 0.00 C ATOM 158 CG ASN A 12 1.690 -12.816 2.110 1.00 0.00 C ATOM 159 OD1 ASN A 12 0.802 -13.467 2.660 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.156 -13.111 0.908 1.00 0.00 N ATOM 0 H ASN A 12 0.831 -9.208 3.677 1.00 0.00 H new ATOM 0 HA ASN A 12 0.987 -12.014 4.440 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.380 -10.797 2.075 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.330 -11.864 3.089 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.778 -13.908 0.396 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.893 -12.541 0.493 1.00 0.00 H new ATOM 167 N ASP A 13 2.111 -9.492 5.686 1.00 0.00 N ATOM 168 CA ASP A 13 2.937 -8.888 6.727 1.00 0.00 C ATOM 169 C ASP A 13 4.227 -8.344 6.130 1.00 0.00 C ATOM 170 O ASP A 13 5.318 -8.843 6.407 1.00 0.00 O ATOM 171 CB ASP A 13 3.254 -9.909 7.823 1.00 0.00 C ATOM 172 CG ASP A 13 3.728 -9.253 9.105 1.00 0.00 C ATOM 173 OD1 ASP A 13 4.470 -8.251 9.019 1.00 0.00 O ATOM 174 OD2 ASP A 13 3.359 -9.740 10.194 1.00 0.00 O ATOM 0 H ASP A 13 1.259 -8.974 5.470 1.00 0.00 H new ATOM 0 HA ASP A 13 2.380 -8.063 7.171 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.364 -10.504 8.030 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.021 -10.596 7.465 1.00 0.00 H new ATOM 179 N ALA A 14 4.088 -7.323 5.296 1.00 0.00 N ATOM 180 CA ALA A 14 5.227 -6.709 4.639 1.00 0.00 C ATOM 181 C ALA A 14 5.496 -5.310 5.187 1.00 0.00 C ATOM 182 O ALA A 14 4.779 -4.828 6.064 1.00 0.00 O ATOM 183 CB ALA A 14 4.982 -6.663 3.141 1.00 0.00 C ATOM 0 H ALA A 14 3.190 -6.902 5.059 1.00 0.00 H new ATOM 0 HA ALA A 14 6.113 -7.312 4.840 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.837 -6.202 2.646 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.847 -7.676 2.763 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.086 -6.077 2.937 1.00 0.00 H new ATOM 189 N THR A 15 6.533 -4.664 4.662 1.00 0.00 N ATOM 190 CA THR A 15 6.898 -3.321 5.098 1.00 0.00 C ATOM 191 C THR A 15 6.180 -2.268 4.259 1.00 0.00 C ATOM 192 O THR A 15 6.041 -2.416 3.046 1.00 0.00 O ATOM 193 CB THR A 15 8.412 -3.121 4.998 1.00 0.00 C ATOM 194 OG1 THR A 15 9.098 -4.039 5.831 1.00 0.00 O ATOM 195 CG2 THR A 15 8.862 -1.728 5.387 1.00 0.00 C ATOM 0 H THR A 15 7.135 -5.049 3.934 1.00 0.00 H new ATOM 0 HA THR A 15 6.593 -3.207 6.138 1.00 0.00 H new ATOM 0 HB THR A 15 8.652 -3.284 3.947 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.946 -1.656 5.293 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.392 -0.997 4.730 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.573 -1.527 6.419 1.00 0.00 H new ATOM 202 N CYS A 16 5.729 -1.203 4.914 1.00 0.00 N ATOM 203 CA CYS A 16 5.027 -0.123 4.228 1.00 0.00 C ATOM 204 C CYS A 16 5.551 1.237 4.679 1.00 0.00 C ATOM 205 O CYS A 16 5.075 1.799 5.665 1.00 0.00 O ATOM 206 CB CYS A 16 3.523 -0.216 4.487 1.00 0.00 C ATOM 207 SG CYS A 16 2.544 1.081 3.663 1.00 0.00 S ATOM 0 H CYS A 16 5.837 -1.064 5.919 1.00 0.00 H new ATOM 0 HA CYS A 16 5.209 -0.227 3.158 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.168 -1.191 4.154 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.346 -0.162 5.561 1.00 0.00 H new ATOM 212 N LEU A 17 6.532 1.758 3.951 1.00 0.00 N ATOM 213 CA LEU A 17 7.120 3.053 4.276 1.00 0.00 C ATOM 214 C LEU A 17 6.149 4.186 3.965 1.00 0.00 C ATOM 215 O LEU A 17 5.671 4.317 2.838 1.00 0.00 O ATOM 216 CB LEU A 17 8.423 3.255 3.500 1.00 0.00 C ATOM 217 CG LEU A 17 9.678 2.719 4.194 1.00 0.00 C ATOM 218 CD1 LEU A 17 10.007 1.320 3.696 1.00 0.00 C ATOM 219 CD2 LEU A 17 10.854 3.657 3.969 1.00 0.00 C ATOM 0 H LEU A 17 6.937 1.304 3.132 1.00 0.00 H new ATOM 0 HA LEU A 17 7.336 3.067 5.344 1.00 0.00 H new ATOM 0 HB2 LEU A 17 8.328 2.771 2.528 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.556 4.321 3.314 1.00 0.00 H new ATOM 0 HG LEU A 17 9.482 2.665 5.265 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.902 0.955 4.200 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.172 0.652 3.910 1.00 0.00 H new ATOM 0 HD13 LEU A 17 10.183 1.349 2.621 1.00 0.00 H new ATOM 0 HD21 LEU A 17 11.737 3.260 4.470 1.00 0.00 H new ATOM 0 HD22 LEU A 17 11.051 3.744 2.900 1.00 0.00 H new ATOM 0 HD23 LEU A 17 10.618 4.640 4.376 1.00 0.00 H new ATOM 231 N ASP A 18 5.860 5.004 4.972 1.00 0.00 N ATOM 232 CA ASP A 18 4.946 6.128 4.806 1.00 0.00 C ATOM 233 C ASP A 18 5.519 7.158 3.839 1.00 0.00 C ATOM 234 O ASP A 18 6.515 7.817 4.139 1.00 0.00 O ATOM 235 CB ASP A 18 4.659 6.783 6.158 1.00 0.00 C ATOM 236 CG ASP A 18 3.576 7.840 6.071 1.00 0.00 C ATOM 237 OD1 ASP A 18 2.483 7.529 5.554 1.00 0.00 O ATOM 238 OD2 ASP A 18 3.822 8.980 6.519 1.00 0.00 O ATOM 0 H ASP A 18 6.246 4.909 5.912 1.00 0.00 H new ATOM 0 HA ASP A 18 4.013 5.747 4.390 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.358 6.017 6.873 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.574 7.235 6.541 1.00 0.00 H new ATOM 243 N GLN A 19 4.885 7.292 2.679 1.00 0.00 N ATOM 244 CA GLN A 19 5.333 8.243 1.668 1.00 0.00 C ATOM 245 C GLN A 19 4.223 9.230 1.319 1.00 0.00 C ATOM 246 O GLN A 19 3.048 8.976 1.583 1.00 0.00 O ATOM 247 CB GLN A 19 5.792 7.502 0.410 1.00 0.00 C ATOM 248 CG GLN A 19 7.126 7.990 -0.131 1.00 0.00 C ATOM 249 CD GLN A 19 7.074 8.316 -1.611 1.00 0.00 C ATOM 250 OE1 GLN A 19 7.625 9.323 -2.056 1.00 0.00 O ATOM 251 NE2 GLN A 19 6.409 7.463 -2.382 1.00 0.00 N ATOM 0 H GLN A 19 4.059 6.754 2.416 1.00 0.00 H new ATOM 0 HA GLN A 19 6.174 8.803 2.077 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.867 6.438 0.632 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.033 7.613 -0.364 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.435 8.877 0.422 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.885 7.227 0.042 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.968 6.641 -1.970 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.340 7.630 -3.386 1.00 0.00 H new ATOM 260 N ILE A 20 4.605 10.355 0.725 1.00 0.00 N ATOM 261 CA ILE A 20 3.644 11.381 0.340 1.00 0.00 C ATOM 262 C ILE A 20 3.154 11.166 -1.088 1.00 0.00 C ATOM 263 O ILE A 20 3.761 11.648 -2.043 1.00 0.00 O ATOM 264 CB ILE A 20 4.250 12.794 0.455 1.00 0.00 C ATOM 265 CG1 ILE A 20 4.884 12.991 1.834 1.00 0.00 C ATOM 266 CG2 ILE A 20 3.185 13.851 0.202 1.00 0.00 C ATOM 267 CD1 ILE A 20 6.133 13.847 1.807 1.00 0.00 C ATOM 0 H ILE A 20 5.574 10.579 0.500 1.00 0.00 H new ATOM 0 HA ILE A 20 2.803 11.299 1.028 1.00 0.00 H new ATOM 0 HB ILE A 20 5.028 12.901 -0.301 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.153 13.450 2.499 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.130 12.016 2.255 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.629 14.843 0.287 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.775 13.722 -0.800 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.387 13.747 0.937 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.529 13.945 2.818 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.881 13.379 1.168 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.889 14.835 1.416 1.00 0.00 H new ATOM 279 N GLY A 21 2.052 10.437 -1.226 1.00 0.00 N ATOM 280 CA GLY A 21 1.498 10.170 -2.541 1.00 0.00 C ATOM 281 C GLY A 21 0.829 8.813 -2.625 1.00 0.00 C ATOM 282 O GLY A 21 -0.397 8.715 -2.598 1.00 0.00 O ATOM 0 H GLY A 21 1.532 10.026 -0.451 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.773 10.945 -2.790 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.293 10.226 -3.285 1.00 0.00 H new ATOM 286 N GLU A 22 1.637 7.763 -2.727 1.00 0.00 N ATOM 287 CA GLU A 22 1.116 6.403 -2.816 1.00 0.00 C ATOM 288 C GLU A 22 1.687 5.528 -1.706 1.00 0.00 C ATOM 289 O GLU A 22 2.490 5.984 -0.892 1.00 0.00 O ATOM 290 CB GLU A 22 1.447 5.796 -4.181 1.00 0.00 C ATOM 291 CG GLU A 22 0.985 6.648 -5.352 1.00 0.00 C ATOM 292 CD GLU A 22 1.185 5.959 -6.688 1.00 0.00 C ATOM 293 OE1 GLU A 22 2.334 5.931 -7.176 1.00 0.00 O ATOM 294 OE2 GLU A 22 0.192 5.448 -7.246 1.00 0.00 O ATOM 0 H GLU A 22 2.655 7.827 -2.750 1.00 0.00 H new ATOM 0 HA GLU A 22 0.033 6.447 -2.698 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.525 5.648 -4.252 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.985 4.812 -4.254 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.070 6.890 -5.226 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.531 7.591 -5.348 1.00 0.00 H new ATOM 301 N PHE A 23 1.267 4.267 -1.677 1.00 0.00 N ATOM 302 CA PHE A 23 1.735 3.328 -0.666 1.00 0.00 C ATOM 303 C PHE A 23 2.877 2.470 -1.204 1.00 0.00 C ATOM 304 O PHE A 23 2.774 1.888 -2.284 1.00 0.00 O ATOM 305 CB PHE A 23 0.587 2.435 -0.198 1.00 0.00 C ATOM 306 CG PHE A 23 0.068 1.521 -1.266 1.00 0.00 C ATOM 307 CD1 PHE A 23 -0.860 1.972 -2.187 1.00 0.00 C ATOM 308 CD2 PHE A 23 0.510 0.212 -1.348 1.00 0.00 C ATOM 309 CE1 PHE A 23 -1.342 1.133 -3.174 1.00 0.00 C ATOM 310 CE2 PHE A 23 0.034 -0.633 -2.332 1.00 0.00 C ATOM 311 CZ PHE A 23 -0.893 -0.172 -3.246 1.00 0.00 C ATOM 0 H PHE A 23 0.603 3.873 -2.343 1.00 0.00 H new ATOM 0 HA PHE A 23 2.107 3.903 0.182 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.924 1.837 0.649 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.229 3.063 0.160 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.212 2.992 -2.134 1.00 0.00 H new ATOM 0 HD2 PHE A 23 1.235 -0.153 -0.635 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.067 1.496 -3.887 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.386 -1.652 -2.386 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.267 -0.831 -4.016 1.00 0.00 H new ATOM 321 N GLN A 24 3.965 2.398 -0.443 1.00 0.00 N ATOM 322 CA GLN A 24 5.125 1.610 -0.843 1.00 0.00 C ATOM 323 C GLN A 24 5.245 0.350 0.008 1.00 0.00 C ATOM 324 O GLN A 24 5.930 0.343 1.030 1.00 0.00 O ATOM 325 CB GLN A 24 6.401 2.445 -0.721 1.00 0.00 C ATOM 326 CG GLN A 24 6.271 3.845 -1.300 1.00 0.00 C ATOM 327 CD GLN A 24 6.415 3.868 -2.809 1.00 0.00 C ATOM 328 OE1 GLN A 24 7.493 4.141 -3.336 1.00 0.00 O ATOM 329 NE2 GLN A 24 5.325 3.581 -3.512 1.00 0.00 N ATOM 0 H GLN A 24 4.067 2.875 0.453 1.00 0.00 H new ATOM 0 HA GLN A 24 4.991 1.313 -1.883 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.677 2.520 0.331 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.215 1.926 -1.227 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.301 4.259 -1.025 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.030 4.489 -0.857 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.452 3.360 -3.032 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.361 3.581 -4.531 1.00 0.00 H new ATOM 338 N CYS A 25 4.575 -0.714 -0.421 1.00 0.00 N ATOM 339 CA CYS A 25 4.606 -1.979 0.303 1.00 0.00 C ATOM 340 C CYS A 25 5.717 -2.881 -0.222 1.00 0.00 C ATOM 341 O CYS A 25 5.681 -3.322 -1.371 1.00 0.00 O ATOM 342 CB CYS A 25 3.256 -2.692 0.189 1.00 0.00 C ATOM 343 SG CYS A 25 2.662 -3.415 1.752 1.00 0.00 S ATOM 0 H CYS A 25 4.004 -0.725 -1.266 1.00 0.00 H new ATOM 0 HA CYS A 25 4.806 -1.762 1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.513 -1.983 -0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.337 -3.483 -0.557 1.00 0.00 H new ATOM 348 N ILE A 26 6.703 -3.153 0.626 1.00 0.00 N ATOM 349 CA ILE A 26 7.824 -4.005 0.248 1.00 0.00 C ATOM 350 C ILE A 26 7.531 -5.467 0.567 1.00 0.00 C ATOM 351 O ILE A 26 7.246 -5.817 1.712 1.00 0.00 O ATOM 352 CB ILE A 26 9.119 -3.584 0.968 1.00 0.00 C ATOM 353 CG1 ILE A 26 9.335 -2.075 0.834 1.00 0.00 C ATOM 354 CG2 ILE A 26 10.310 -4.347 0.408 1.00 0.00 C ATOM 355 CD1 ILE A 26 10.585 -1.578 1.528 1.00 0.00 C ATOM 0 H ILE A 26 6.748 -2.795 1.580 1.00 0.00 H new ATOM 0 HA ILE A 26 7.962 -3.889 -0.827 1.00 0.00 H new ATOM 0 HB ILE A 26 9.023 -3.826 2.026 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.390 -1.817 -0.224 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.470 -1.555 1.245 1.00 0.00 H new ATOM 0 HG21 ILE A 26 11.217 -4.038 0.927 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.157 -5.417 0.551 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.411 -4.134 -0.656 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.673 -0.500 1.391 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.525 -1.805 2.592 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.459 -2.071 1.101 1.00 0.00 H new ATOM 367 N CYS A 27 7.597 -6.315 -0.453 1.00 0.00 N ATOM 368 CA CYS A 27 7.334 -7.740 -0.281 1.00 0.00 C ATOM 369 C CYS A 27 8.579 -8.472 0.214 1.00 0.00 C ATOM 370 O CYS A 27 9.688 -7.943 0.156 1.00 0.00 O ATOM 371 CB CYS A 27 6.853 -8.353 -1.599 1.00 0.00 C ATOM 372 SG CYS A 27 5.222 -9.158 -1.491 1.00 0.00 S ATOM 0 H CYS A 27 7.830 -6.041 -1.408 1.00 0.00 H new ATOM 0 HA CYS A 27 6.552 -7.851 0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.811 -7.571 -2.357 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.587 -9.085 -1.936 1.00 0.00 H new ATOM 377 N MET A 28 8.382 -9.694 0.699 1.00 0.00 N ATOM 378 CA MET A 28 9.484 -10.503 1.205 1.00 0.00 C ATOM 379 C MET A 28 10.496 -10.795 0.098 1.00 0.00 C ATOM 380 O MET A 28 10.251 -10.502 -1.071 1.00 0.00 O ATOM 381 CB MET A 28 8.951 -11.813 1.790 1.00 0.00 C ATOM 382 CG MET A 28 9.062 -11.893 3.304 1.00 0.00 C ATOM 383 SD MET A 28 9.276 -13.582 3.898 1.00 0.00 S ATOM 384 CE MET A 28 10.955 -13.514 4.517 1.00 0.00 C ATOM 0 H MET A 28 7.469 -10.145 0.752 1.00 0.00 H new ATOM 0 HA MET A 28 9.988 -9.942 1.992 1.00 0.00 H new ATOM 0 HB2 MET A 28 7.906 -11.930 1.504 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.497 -12.647 1.349 1.00 0.00 H new ATOM 0 HG2 MET A 28 9.905 -11.286 3.635 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.166 -11.465 3.753 1.00 0.00 H new ATOM 0 HE1 MET A 28 11.617 -14.042 3.831 1.00 0.00 H new ATOM 0 HE2 MET A 28 11.271 -12.474 4.598 1.00 0.00 H new ATOM 0 HE3 MET A 28 11.000 -13.985 5.499 1.00 0.00 H new ATOM 394 N PRO A 29 11.653 -11.380 0.457 1.00 0.00 N ATOM 395 CA PRO A 29 12.702 -11.711 -0.510 1.00 0.00 C ATOM 396 C PRO A 29 12.379 -12.966 -1.313 1.00 0.00 C ATOM 397 O PRO A 29 12.884 -14.050 -1.020 1.00 0.00 O ATOM 398 CB PRO A 29 13.922 -11.940 0.375 1.00 0.00 C ATOM 399 CG PRO A 29 13.362 -12.447 1.659 1.00 0.00 C ATOM 400 CD PRO A 29 12.029 -11.765 1.832 1.00 0.00 C ATOM 0 HA PRO A 29 12.836 -10.929 -1.257 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.606 -12.661 -0.072 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.483 -11.018 0.524 1.00 0.00 H new ATOM 0 HG2 PRO A 29 13.245 -13.530 1.632 1.00 0.00 H new ATOM 0 HG3 PRO A 29 14.027 -12.219 2.492 1.00 0.00 H new ATOM 0 HD2 PRO A 29 11.292 -12.433 2.277 1.00 0.00 H new ATOM 0 HD3 PRO A 29 12.106 -10.895 2.485 1.00 0.00 H new ATOM 408 N GLY A 30 11.532 -12.813 -2.325 1.00 0.00 N ATOM 409 CA GLY A 30 11.156 -13.943 -3.156 1.00 0.00 C ATOM 410 C GLY A 30 9.662 -14.205 -3.136 1.00 0.00 C ATOM 411 O GLY A 30 9.228 -15.357 -3.144 1.00 0.00 O ATOM 0 H GLY A 30 11.099 -11.927 -2.585 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.476 -13.758 -4.182 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.683 -14.834 -2.813 1.00 0.00 H new ATOM 415 N TYR A 31 8.876 -13.134 -3.110 1.00 0.00 N ATOM 416 CA TYR A 31 7.423 -13.253 -3.088 1.00 0.00 C ATOM 417 C TYR A 31 6.821 -12.810 -4.418 1.00 0.00 C ATOM 418 O TYR A 31 7.544 -12.503 -5.366 1.00 0.00 O ATOM 419 CB TYR A 31 6.841 -12.417 -1.947 1.00 0.00 C ATOM 420 CG TYR A 31 6.646 -13.193 -0.664 1.00 0.00 C ATOM 421 CD1 TYR A 31 7.686 -13.930 -0.112 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.424 -13.186 -0.005 1.00 0.00 C ATOM 423 CE1 TYR A 31 7.512 -14.641 1.061 1.00 0.00 C ATOM 424 CE2 TYR A 31 5.242 -13.893 1.168 1.00 0.00 C ATOM 425 CZ TYR A 31 6.288 -14.618 1.697 1.00 0.00 C ATOM 426 OH TYR A 31 6.112 -15.324 2.865 1.00 0.00 O ATOM 0 H TYR A 31 9.221 -12.174 -3.104 1.00 0.00 H new ATOM 0 HA TYR A 31 7.170 -14.301 -2.927 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.502 -11.572 -1.753 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.882 -12.006 -2.262 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.646 -13.948 -0.607 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.602 -12.619 -0.416 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.330 -15.211 1.477 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.285 -13.878 1.668 1.00 0.00 H new ATOM 0 HH TYR A 31 5.194 -15.202 3.186 1.00 0.00 H new ATOM 436 N GLU A 32 5.493 -12.781 -4.480 1.00 0.00 N ATOM 437 CA GLU A 32 4.795 -12.376 -5.693 1.00 0.00 C ATOM 438 C GLU A 32 3.517 -11.613 -5.357 1.00 0.00 C ATOM 439 O GLU A 32 3.210 -11.382 -4.187 1.00 0.00 O ATOM 440 CB GLU A 32 4.463 -13.599 -6.549 1.00 0.00 C ATOM 441 CG GLU A 32 5.629 -14.084 -7.395 1.00 0.00 C ATOM 442 CD GLU A 32 5.768 -15.593 -7.385 1.00 0.00 C ATOM 443 OE1 GLU A 32 5.400 -16.217 -6.368 1.00 0.00 O ATOM 444 OE2 GLU A 32 6.246 -16.152 -8.395 1.00 0.00 O ATOM 0 H GLU A 32 4.880 -13.033 -3.705 1.00 0.00 H new ATOM 0 HA GLU A 32 5.453 -11.715 -6.257 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.135 -14.410 -5.898 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.626 -13.357 -7.204 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.496 -13.742 -8.421 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.552 -13.635 -7.027 1.00 0.00 H new ATOM 451 N GLY A 33 2.775 -11.225 -6.388 1.00 0.00 N ATOM 452 CA GLY A 33 1.540 -10.493 -6.180 1.00 0.00 C ATOM 453 C GLY A 33 1.765 -8.999 -6.055 1.00 0.00 C ATOM 454 O GLY A 33 2.904 -8.544 -5.942 1.00 0.00 O ATOM 0 H GLY A 33 3.007 -11.405 -7.365 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.862 -10.687 -7.011 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.051 -10.860 -5.278 1.00 0.00 H new ATOM 458 N VAL A 34 0.679 -8.234 -6.074 1.00 0.00 N ATOM 459 CA VAL A 34 0.763 -6.784 -5.961 1.00 0.00 C ATOM 460 C VAL A 34 0.696 -6.340 -4.504 1.00 0.00 C ATOM 461 O VAL A 34 1.506 -5.530 -4.054 1.00 0.00 O ATOM 462 CB VAL A 34 -0.365 -6.092 -6.748 1.00 0.00 C ATOM 463 CG1 VAL A 34 -0.142 -4.589 -6.792 1.00 0.00 C ATOM 464 CG2 VAL A 34 -0.466 -6.665 -8.154 1.00 0.00 C ATOM 0 H VAL A 34 -0.270 -8.595 -6.167 1.00 0.00 H new ATOM 0 HA VAL A 34 1.724 -6.491 -6.384 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.308 -6.281 -6.235 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.949 -4.118 -7.352 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.126 -4.194 -5.776 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.810 -4.376 -7.279 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.269 -6.163 -8.695 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.477 -6.510 -8.679 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.679 -7.733 -8.097 1.00 0.00 H new ATOM 474 N TYR A 35 -0.274 -6.876 -3.771 1.00 0.00 N ATOM 475 CA TYR A 35 -0.446 -6.532 -2.364 1.00 0.00 C ATOM 476 C TYR A 35 0.156 -7.605 -1.462 1.00 0.00 C ATOM 477 O TYR A 35 -0.289 -7.798 -0.331 1.00 0.00 O ATOM 478 CB TYR A 35 -1.930 -6.351 -2.040 1.00 0.00 C ATOM 479 CG TYR A 35 -2.376 -4.905 -2.046 1.00 0.00 C ATOM 480 CD1 TYR A 35 -2.574 -4.225 -3.241 1.00 0.00 C ATOM 481 CD2 TYR A 35 -2.598 -4.221 -0.857 1.00 0.00 C ATOM 482 CE1 TYR A 35 -2.981 -2.904 -3.250 1.00 0.00 C ATOM 483 CE2 TYR A 35 -3.006 -2.900 -0.859 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.195 -2.247 -2.057 1.00 0.00 C ATOM 485 OH TYR A 35 -3.599 -0.931 -2.063 1.00 0.00 O ATOM 0 H TYR A 35 -0.952 -7.549 -4.127 1.00 0.00 H new ATOM 0 HA TYR A 35 0.077 -5.594 -2.179 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.523 -6.909 -2.765 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.135 -6.782 -1.060 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -2.407 -4.736 -4.178 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -2.449 -4.730 0.084 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -3.131 -2.389 -4.187 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -3.176 -2.383 0.074 1.00 0.00 H new ATOM 0 HH TYR A 35 -2.875 -0.368 -2.408 1.00 0.00 H new ATOM 495 N CYS A 36 1.172 -8.301 -1.968 1.00 0.00 N ATOM 496 CA CYS A 36 1.834 -9.354 -1.204 1.00 0.00 C ATOM 497 C CYS A 36 0.824 -10.381 -0.701 1.00 0.00 C ATOM 498 O CYS A 36 0.139 -10.156 0.296 1.00 0.00 O ATOM 499 CB CYS A 36 2.598 -8.751 -0.025 1.00 0.00 C ATOM 500 SG CYS A 36 4.076 -7.802 -0.507 1.00 0.00 S ATOM 0 H CYS A 36 1.554 -8.154 -2.902 1.00 0.00 H new ATOM 0 HA CYS A 36 2.538 -9.860 -1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.927 -8.099 0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.898 -9.554 0.649 1.00 0.00 H new ATOM 505 N GLU A 37 0.737 -11.508 -1.399 1.00 0.00 N ATOM 506 CA GLU A 37 -0.191 -12.567 -1.023 1.00 0.00 C ATOM 507 C GLU A 37 0.002 -13.800 -1.903 1.00 0.00 C ATOM 508 O GLU A 37 -0.085 -14.933 -1.428 1.00 0.00 O ATOM 509 CB GLU A 37 -1.634 -12.063 -1.125 1.00 0.00 C ATOM 510 CG GLU A 37 -2.681 -13.141 -0.879 1.00 0.00 C ATOM 511 CD GLU A 37 -2.728 -13.587 0.569 1.00 0.00 C ATOM 512 OE1 GLU A 37 -1.673 -13.993 1.100 1.00 0.00 O ATOM 513 OE2 GLU A 37 -3.820 -13.531 1.172 1.00 0.00 O ATOM 0 H GLU A 37 1.297 -11.711 -2.227 1.00 0.00 H new ATOM 0 HA GLU A 37 0.014 -12.851 0.009 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.779 -11.258 -0.405 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.791 -11.637 -2.116 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.661 -12.764 -1.171 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.468 -14.001 -1.514 1.00 0.00 H new ATOM 520 N ILE A 38 0.265 -13.573 -3.187 1.00 0.00 N ATOM 521 CA ILE A 38 0.471 -14.667 -4.129 1.00 0.00 C ATOM 522 C ILE A 38 1.945 -15.061 -4.187 1.00 0.00 C ATOM 523 O ILE A 38 2.371 -16.010 -3.530 1.00 0.00 O ATOM 524 CB ILE A 38 -0.017 -14.290 -5.546 1.00 0.00 C ATOM 525 CG1 ILE A 38 -1.535 -14.096 -5.553 1.00 0.00 C ATOM 526 CG2 ILE A 38 0.381 -15.359 -6.558 1.00 0.00 C ATOM 527 CD1 ILE A 38 -2.006 -12.960 -4.670 1.00 0.00 C ATOM 0 H ILE A 38 0.340 -12.642 -3.598 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.114 -15.515 -3.773 1.00 0.00 H new ATOM 0 HB ILE A 38 0.459 -13.352 -5.831 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.864 -13.911 -6.575 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.012 -15.020 -5.227 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.027 -15.072 -7.548 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.466 -15.458 -6.575 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.066 -16.312 -6.275 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.092 -12.882 -4.725 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.708 -13.153 -3.639 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.558 -12.026 -5.009 1.00 0.00 H new TER 539 ILE A 38 HETATM 540 C1 FUC A 39 10.418 -4.292 5.491 1.00 0.00 C HETATM 541 C2 FUC A 39 11.128 -4.985 6.650 1.00 0.00 C HETATM 542 C3 FUC A 39 10.467 -6.327 6.940 1.00 0.00 C HETATM 543 C4 FUC A 39 10.413 -7.161 5.666 1.00 0.00 C HETATM 544 C5 FUC A 39 9.728 -6.369 4.555 1.00 0.00 C HETATM 545 C6 FUC A 39 9.710 -7.116 3.236 1.00 0.00 C HETATM 546 O2 FUC A 39 11.071 -4.164 7.807 1.00 0.00 O HETATM 547 O3 FUC A 39 11.219 -7.030 7.948 1.00 0.00 O HETATM 548 O4 FUC A 39 11.730 -7.508 5.265 1.00 0.00 O HETATM 549 O5 FUC A 39 10.424 -5.129 4.332 1.00 0.00 O HETATM 0 HO4 FUC A 39 12.323 -7.499 6.045 1.00 0.00 H new HETATM 0 HO2 FUC A 39 10.280 -3.587 7.760 1.00 0.00 H new HETATM 0 H63 FUC A 39 10.733 -7.321 2.920 1.00 0.00 H new HETATM 0 H62 FUC A 39 9.172 -8.056 3.358 1.00 0.00 H new HETATM 0 H61 FUC A 39 9.212 -6.508 2.481 1.00 0.00 H new HETATM 0 H5 FUC A 39 8.703 -6.202 4.886 1.00 0.00 H new HETATM 0 H4 FUC A 39 9.844 -8.070 5.859 1.00 0.00 H new HETATM 0 H3 FUC A 39 9.452 -6.157 7.300 1.00 0.00 H new HETATM 0 H2 FUC A 39 12.170 -5.153 6.378 1.00 0.00 H new HETATM 560 C1 NAG A 40 10.475 -7.661 8.931 1.00 0.00 C HETATM 561 C2 NAG A 40 11.409 -8.331 9.935 1.00 0.00 C HETATM 562 C3 NAG A 40 10.600 -8.946 11.069 1.00 0.00 C HETATM 563 C4 NAG A 40 9.687 -7.892 11.685 1.00 0.00 C HETATM 564 C5 NAG A 40 8.833 -7.241 10.602 1.00 0.00 C HETATM 565 C6 NAG A 40 7.969 -6.120 11.143 1.00 0.00 C HETATM 566 C7 NAG A 40 13.471 -9.519 9.569 1.00 0.00 C HETATM 567 C8 NAG A 40 14.276 -10.465 8.693 1.00 0.00 C HETATM 568 N2 NAG A 40 12.185 -9.362 9.272 1.00 0.00 N HETATM 569 O3 NAG A 40 11.480 -9.452 12.062 1.00 0.00 O HETATM 570 O4 NAG A 40 8.845 -8.499 12.654 1.00 0.00 O HETATM 571 O5 NAG A 40 9.675 -6.673 9.582 1.00 0.00 O HETATM 572 O6 NAG A 40 6.863 -6.631 11.873 1.00 0.00 O HETATM 573 O7 NAG A 40 14.021 -8.922 10.496 1.00 0.00 O HETATM 0 HO6 NAG A 40 6.323 -5.887 12.212 1.00 0.00 H new HETATM 0 HO4 NAG A 40 7.950 -8.104 12.603 1.00 0.00 H new HETATM 0 HO3 NAG A 40 10.958 -9.846 12.792 1.00 0.00 H new HETATM 0 HN2 NAG A 40 11.744 -9.966 8.578 1.00 0.00 H new HETATM 0 H83 NAG A 40 13.842 -11.464 8.742 1.00 0.00 H new HETATM 0 H82 NAG A 40 14.257 -10.111 7.662 1.00 0.00 H new HETATM 0 H81 NAG A 40 15.307 -10.499 9.046 1.00 0.00 H new HETATM 0 H62 NAG A 40 8.567 -5.475 11.787 1.00 0.00 H new HETATM 0 H61 NAG A 40 7.611 -5.503 10.319 1.00 0.00 H new HETATM 0 H5 NAG A 40 8.194 -8.028 10.203 1.00 0.00 H new HETATM 0 H4 NAG A 40 10.299 -7.127 12.162 1.00 0.00 H new HETATM 0 H3 NAG A 40 9.992 -9.760 10.674 1.00 0.00 H new HETATM 0 H2 NAG A 40 12.085 -7.581 10.346 1.00 0.00 H new