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+ -171:sc= -0.176 (180deg=-0.262) USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.844 K(o=-0.84,f=-5.9!) USER MOD Single : A 11 GLN : amide:sc= -0.473 X(o=-0.47,f=-0.02) USER MOD Single : A 12 ASN : amide:sc= -2.81 K(o=-2.8,f=-4.5!) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc=-0.00459 X(o=-0.0046,f=0) USER MOD Single : A 28 MET CE :methyl 139:sc= -0.857 (180deg=-2.46!) USER MOD Single : A 31 TYR OH : rot 57:sc= 0.215 USER MOD Single : A 35 TYR OH : rot 51:sc= 1.67 USER MOD Single : A 39 FUC O2 : rot 31:sc= 0.0134 USER MOD Single : A 39 FUC O4 : rot 31:sc= 0.0513 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 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.450 8.858 -0.644 1.00 0.00 N ATOM 2 CA ASP A 1 -11.684 7.711 0.227 1.00 0.00 C ATOM 3 C ASP A 1 -10.451 7.409 1.072 1.00 0.00 C ATOM 4 O ASP A 1 -10.563 6.939 2.205 1.00 0.00 O ATOM 5 CB ASP A 1 -12.062 6.483 -0.603 1.00 0.00 C ATOM 6 CG ASP A 1 -10.976 6.093 -1.586 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.860 5.759 -1.136 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.241 6.122 -2.806 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.344 9.139 -1.095 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.081 9.651 -0.082 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.758 8.602 -1.377 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.509 7.956 0.896 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.262 5.645 0.064 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.985 6.685 -1.147 1.00 0.00 H new ATOM 13 N VAL A 2 -9.277 7.683 0.515 1.00 0.00 N ATOM 14 CA VAL A 2 -8.023 7.440 1.218 1.00 0.00 C ATOM 15 C VAL A 2 -7.845 5.958 1.530 1.00 0.00 C ATOM 16 O VAL A 2 -8.155 5.505 2.632 1.00 0.00 O ATOM 17 CB VAL A 2 -7.950 8.242 2.530 1.00 0.00 C ATOM 18 CG1 VAL A 2 -6.564 8.135 3.148 1.00 0.00 C ATOM 19 CG2 VAL A 2 -8.323 9.697 2.288 1.00 0.00 C ATOM 0 H VAL A 2 -9.167 8.073 -0.421 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.221 7.767 0.556 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.668 7.818 3.232 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.533 8.709 4.074 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.340 7.090 3.361 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.824 8.530 2.452 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.266 10.248 3.227 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.632 10.135 1.567 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.339 9.752 1.896 1.00 0.00 H new ATOM 29 N ASN A 3 -7.347 5.208 0.553 1.00 0.00 N ATOM 30 CA ASN A 3 -7.128 3.777 0.724 1.00 0.00 C ATOM 31 C ASN A 3 -5.711 3.390 0.313 1.00 0.00 C ATOM 32 O ASN A 3 -5.509 2.449 -0.458 1.00 0.00 O ATOM 33 CB ASN A 3 -8.147 2.984 -0.098 1.00 0.00 C ATOM 34 CG ASN A 3 -8.393 1.599 0.466 1.00 0.00 C ATOM 35 OD1 ASN A 3 -7.524 1.017 1.114 1.00 0.00 O ATOM 36 ND2 ASN A 3 -9.582 1.064 0.218 1.00 0.00 N ATOM 0 H ASN A 3 -7.087 5.568 -0.366 1.00 0.00 H new ATOM 0 HA ASN A 3 -7.257 3.537 1.779 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -9.089 3.532 -0.131 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -7.792 2.897 -1.125 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -9.806 0.133 0.570 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -10.272 1.584 -0.324 1.00 0.00 H new ATOM 43 N GLU A 4 -4.730 4.121 0.832 1.00 0.00 N ATOM 44 CA GLU A 4 -3.330 3.855 0.521 1.00 0.00 C ATOM 45 C GLU A 4 -2.732 2.864 1.513 1.00 0.00 C ATOM 46 O GLU A 4 -2.521 1.695 1.190 1.00 0.00 O ATOM 47 CB GLU A 4 -2.528 5.157 0.532 1.00 0.00 C ATOM 48 CG GLU A 4 -2.915 6.120 -0.579 1.00 0.00 C ATOM 49 CD GLU A 4 -3.189 7.520 -0.069 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.303 7.757 0.445 1.00 0.00 O ATOM 51 OE2 GLU A 4 -2.291 8.381 -0.183 1.00 0.00 O ATOM 0 H GLU A 4 -4.879 4.903 1.470 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.281 3.416 -0.476 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.666 5.651 1.494 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.467 4.921 0.444 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.114 6.157 -1.318 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.802 5.743 -1.089 1.00 0.00 H new ATOM 58 N CYS A 5 -2.460 3.342 2.721 1.00 0.00 N ATOM 59 CA CYS A 5 -1.885 2.501 3.765 1.00 0.00 C ATOM 60 C CYS A 5 -2.470 2.849 5.130 1.00 0.00 C ATOM 61 O CYS A 5 -2.095 3.851 5.739 1.00 0.00 O ATOM 62 CB CYS A 5 -0.366 2.655 3.794 1.00 0.00 C ATOM 63 SG CYS A 5 0.507 1.253 4.563 1.00 0.00 S ATOM 0 H CYS A 5 -2.628 4.308 3.003 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.133 1.464 3.538 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.004 2.779 2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.114 3.567 4.335 1.00 0.00 H new ATOM 68 N ILE A 6 -3.388 2.015 5.604 1.00 0.00 N ATOM 69 CA ILE A 6 -4.024 2.231 6.898 1.00 0.00 C ATOM 70 C ILE A 6 -3.809 1.041 7.822 1.00 0.00 C ATOM 71 O ILE A 6 -3.121 1.144 8.838 1.00 0.00 O ATOM 72 CB ILE A 6 -5.533 2.485 6.749 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.797 3.511 5.646 1.00 0.00 C ATOM 74 CG2 ILE A 6 -6.124 2.953 8.071 1.00 0.00 C ATOM 75 CD1 ILE A 6 -5.207 4.875 5.934 1.00 0.00 C ATOM 0 H ILE A 6 -3.709 1.182 5.111 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.557 3.114 7.334 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.017 1.550 6.468 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.386 3.137 4.708 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.873 3.612 5.505 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.193 3.129 7.950 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.966 2.188 8.831 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.637 3.878 8.380 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.433 5.551 5.109 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.636 5.270 6.855 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.126 4.788 6.045 1.00 0.00 H new ATOM 87 N SER A 7 -4.405 -0.090 7.463 1.00 0.00 N ATOM 88 CA SER A 7 -4.283 -1.306 8.255 1.00 0.00 C ATOM 89 C SER A 7 -3.444 -2.350 7.526 1.00 0.00 C ATOM 90 O SER A 7 -3.887 -3.479 7.311 1.00 0.00 O ATOM 91 CB SER A 7 -5.669 -1.871 8.571 1.00 0.00 C ATOM 92 OG SER A 7 -5.641 -2.671 9.740 1.00 0.00 O ATOM 0 H SER A 7 -4.979 -0.189 6.626 1.00 0.00 H new ATOM 0 HA SER A 7 -3.780 -1.055 9.189 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.377 -1.053 8.704 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.023 -2.465 7.729 1.00 0.00 H new ATOM 0 HG SER A 7 -6.539 -3.018 9.920 1.00 0.00 H new ATOM 98 N ASN A 8 -2.228 -1.967 7.150 1.00 0.00 N ATOM 99 CA ASN A 8 -1.324 -2.869 6.447 1.00 0.00 C ATOM 100 C ASN A 8 -1.966 -3.392 5.160 1.00 0.00 C ATOM 101 O ASN A 8 -2.697 -4.381 5.183 1.00 0.00 O ATOM 102 CB ASN A 8 -0.942 -4.040 7.354 1.00 0.00 C ATOM 103 CG ASN A 8 -0.006 -5.016 6.684 1.00 0.00 C ATOM 104 OD1 ASN A 8 0.376 -4.841 5.527 1.00 0.00 O ATOM 105 ND2 ASN A 8 0.367 -6.055 7.415 1.00 0.00 N ATOM 0 H ASN A 8 -1.846 -1.037 7.321 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.425 -2.313 6.180 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.472 -3.655 8.259 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.846 -4.564 7.663 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.998 -6.754 7.023 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.023 -6.156 8.370 1.00 0.00 H new ATOM 112 N PRO A 9 -1.698 -2.733 4.016 1.00 0.00 N ATOM 113 CA PRO A 9 -2.257 -3.144 2.724 1.00 0.00 C ATOM 114 C PRO A 9 -1.787 -4.534 2.307 1.00 0.00 C ATOM 115 O PRO A 9 -2.553 -5.315 1.745 1.00 0.00 O ATOM 116 CB PRO A 9 -1.734 -2.088 1.744 1.00 0.00 C ATOM 117 CG PRO A 9 -0.552 -1.480 2.419 1.00 0.00 C ATOM 118 CD PRO A 9 -0.837 -1.544 3.892 1.00 0.00 C ATOM 0 HA PRO A 9 -3.345 -3.205 2.758 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.455 -2.539 0.792 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.495 -1.337 1.531 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.360 -2.025 2.174 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.405 -0.450 2.095 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.078 -1.647 4.475 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.340 -0.644 4.244 1.00 0.00 H new ATOM 126 N CYS A 10 -0.523 -4.835 2.588 1.00 0.00 N ATOM 127 CA CYS A 10 0.047 -6.131 2.241 1.00 0.00 C ATOM 128 C CYS A 10 -0.746 -7.262 2.891 1.00 0.00 C ATOM 129 O CYS A 10 -1.238 -7.124 4.011 1.00 0.00 O ATOM 130 CB CYS A 10 1.513 -6.200 2.672 1.00 0.00 C ATOM 131 SG CYS A 10 2.675 -5.507 1.451 1.00 0.00 S ATOM 0 H CYS A 10 0.125 -4.200 3.054 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.008 -6.249 1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.630 -5.665 3.615 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.777 -7.240 2.861 1.00 0.00 H new ATOM 136 N GLN A 11 -0.876 -8.374 2.175 1.00 0.00 N ATOM 137 CA GLN A 11 -1.620 -9.525 2.677 1.00 0.00 C ATOM 138 C GLN A 11 -0.683 -10.666 3.065 1.00 0.00 C ATOM 139 O GLN A 11 -1.050 -11.837 2.975 1.00 0.00 O ATOM 140 CB GLN A 11 -2.616 -10.004 1.618 1.00 0.00 C ATOM 141 CG GLN A 11 -4.035 -9.513 1.850 1.00 0.00 C ATOM 142 CD GLN A 11 -4.733 -10.254 2.974 1.00 0.00 C ATOM 143 OE1 GLN A 11 -5.420 -11.250 2.745 1.00 0.00 O ATOM 144 NE2 GLN A 11 -4.559 -9.772 4.199 1.00 0.00 N ATOM 0 H GLN A 11 -0.476 -8.503 1.246 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.161 -9.214 3.571 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.280 -9.668 0.637 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.616 -11.094 1.598 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.014 -8.448 2.080 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.610 -9.629 0.931 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.981 -8.944 4.344 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.003 -10.230 4.995 1.00 0.00 H new ATOM 153 N ASN A 12 0.527 -10.323 3.494 1.00 0.00 N ATOM 154 CA ASN A 12 1.501 -11.335 3.888 1.00 0.00 C ATOM 155 C ASN A 12 2.402 -10.844 5.023 1.00 0.00 C ATOM 156 O ASN A 12 3.445 -11.438 5.295 1.00 0.00 O ATOM 157 CB ASN A 12 2.349 -11.742 2.684 1.00 0.00 C ATOM 158 CG ASN A 12 1.790 -12.949 1.970 1.00 0.00 C ATOM 159 OD1 ASN A 12 0.879 -13.614 2.462 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.338 -13.237 0.801 1.00 0.00 N ATOM 0 H ASN A 12 0.855 -9.361 3.577 1.00 0.00 H new ATOM 0 HA ASN A 12 0.950 -12.201 4.254 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.410 -10.906 1.987 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.365 -11.957 3.014 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.007 -14.040 0.267 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.091 -12.656 0.434 1.00 0.00 H new ATOM 167 N ASP A 13 1.998 -9.760 5.685 1.00 0.00 N ATOM 168 CA ASP A 13 2.773 -9.202 6.789 1.00 0.00 C ATOM 169 C ASP A 13 4.047 -8.549 6.270 1.00 0.00 C ATOM 170 O ASP A 13 5.156 -8.948 6.624 1.00 0.00 O ATOM 171 CB ASP A 13 3.119 -10.291 7.810 1.00 0.00 C ATOM 172 CG ASP A 13 3.103 -9.772 9.235 1.00 0.00 C ATOM 173 OD1 ASP A 13 2.084 -9.172 9.636 1.00 0.00 O ATOM 174 OD2 ASP A 13 4.109 -9.967 9.948 1.00 0.00 O ATOM 0 H ASP A 13 1.139 -9.252 5.475 1.00 0.00 H new ATOM 0 HA ASP A 13 2.165 -8.443 7.282 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.408 -11.112 7.717 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.105 -10.697 7.585 1.00 0.00 H new ATOM 179 N ALA A 14 3.875 -7.546 5.420 1.00 0.00 N ATOM 180 CA ALA A 14 4.999 -6.835 4.836 1.00 0.00 C ATOM 181 C ALA A 14 5.099 -5.414 5.385 1.00 0.00 C ATOM 182 O ALA A 14 4.263 -4.985 6.179 1.00 0.00 O ATOM 183 CB ALA A 14 4.860 -6.818 3.324 1.00 0.00 C ATOM 0 H ALA A 14 2.961 -7.206 5.119 1.00 0.00 H new ATOM 0 HA ALA A 14 5.918 -7.355 5.105 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.704 -6.284 2.887 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.844 -7.841 2.949 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.932 -6.316 3.050 1.00 0.00 H new ATOM 189 N THR A 15 6.128 -4.691 4.955 1.00 0.00 N ATOM 190 CA THR A 15 6.336 -3.318 5.401 1.00 0.00 C ATOM 191 C THR A 15 5.623 -2.334 4.478 1.00 0.00 C ATOM 192 O THR A 15 5.272 -2.671 3.348 1.00 0.00 O ATOM 193 CB THR A 15 7.834 -2.999 5.455 1.00 0.00 C ATOM 194 OG1 THR A 15 8.478 -3.773 6.451 1.00 0.00 O ATOM 195 CG2 THR A 15 8.133 -1.544 5.749 1.00 0.00 C ATOM 0 H THR A 15 6.830 -5.033 4.299 1.00 0.00 H new ATOM 0 HA THR A 15 5.916 -3.217 6.402 1.00 0.00 H new ATOM 0 HB THR A 15 8.209 -3.237 4.460 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.212 -1.392 5.772 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.695 -0.918 4.972 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.708 -1.273 6.715 1.00 0.00 H new ATOM 202 N CYS A 16 5.413 -1.117 4.969 1.00 0.00 N ATOM 203 CA CYS A 16 4.742 -0.084 4.189 1.00 0.00 C ATOM 204 C CYS A 16 5.387 1.279 4.422 1.00 0.00 C ATOM 205 O CYS A 16 4.833 2.128 5.121 1.00 0.00 O ATOM 206 CB CYS A 16 3.256 -0.029 4.548 1.00 0.00 C ATOM 207 SG CYS A 16 2.314 1.237 3.637 1.00 0.00 S ATOM 0 H CYS A 16 5.698 -0.822 5.903 1.00 0.00 H new ATOM 0 HA CYS A 16 4.843 -0.337 3.134 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.811 -1.005 4.356 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.159 0.161 5.617 1.00 0.00 H new ATOM 212 N LEU A 17 6.560 1.483 3.832 1.00 0.00 N ATOM 213 CA LEU A 17 7.280 2.744 3.976 1.00 0.00 C ATOM 214 C LEU A 17 6.473 3.898 3.387 1.00 0.00 C ATOM 215 O LEU A 17 6.644 4.257 2.222 1.00 0.00 O ATOM 216 CB LEU A 17 8.648 2.655 3.294 1.00 0.00 C ATOM 217 CG LEU A 17 9.847 2.695 4.242 1.00 0.00 C ATOM 218 CD1 LEU A 17 11.065 2.060 3.589 1.00 0.00 C ATOM 219 CD2 LEU A 17 10.149 4.127 4.658 1.00 0.00 C ATOM 0 H LEU A 17 7.033 0.792 3.250 1.00 0.00 H new ATOM 0 HA LEU A 17 7.427 2.934 5.039 1.00 0.00 H new ATOM 0 HB2 LEU A 17 8.690 1.731 2.718 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.738 3.477 2.584 1.00 0.00 H new ATOM 0 HG LEU A 17 9.599 2.122 5.136 1.00 0.00 H new ATOM 0 HD11 LEU A 17 11.908 2.098 4.278 1.00 0.00 H new ATOM 0 HD12 LEU A 17 10.845 1.022 3.341 1.00 0.00 H new ATOM 0 HD13 LEU A 17 11.316 2.605 2.679 1.00 0.00 H new ATOM 0 HD21 LEU A 17 11.005 4.137 5.333 1.00 0.00 H new ATOM 0 HD22 LEU A 17 10.377 4.722 3.774 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.282 4.549 5.166 1.00 0.00 H new ATOM 231 N ASP A 18 5.594 4.473 4.200 1.00 0.00 N ATOM 232 CA ASP A 18 4.760 5.585 3.762 1.00 0.00 C ATOM 233 C ASP A 18 5.569 6.877 3.684 1.00 0.00 C ATOM 234 O ASP A 18 6.097 7.352 4.690 1.00 0.00 O ATOM 235 CB ASP A 18 3.573 5.765 4.712 1.00 0.00 C ATOM 236 CG ASP A 18 2.251 5.854 3.973 1.00 0.00 C ATOM 237 OD1 ASP A 18 2.256 6.264 2.794 1.00 0.00 O ATOM 238 OD2 ASP A 18 1.212 5.514 4.576 1.00 0.00 O ATOM 0 H ASP A 18 5.441 4.187 5.167 1.00 0.00 H new ATOM 0 HA ASP A 18 4.385 5.355 2.765 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.540 4.929 5.411 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.718 6.669 5.303 1.00 0.00 H new ATOM 243 N GLN A 19 5.659 7.442 2.484 1.00 0.00 N ATOM 244 CA GLN A 19 6.401 8.679 2.274 1.00 0.00 C ATOM 245 C GLN A 19 5.798 9.486 1.131 1.00 0.00 C ATOM 246 O GLN A 19 5.575 10.690 1.253 1.00 0.00 O ATOM 247 CB GLN A 19 7.871 8.374 1.980 1.00 0.00 C ATOM 248 CG GLN A 19 8.639 7.859 3.185 1.00 0.00 C ATOM 249 CD GLN A 19 10.047 8.413 3.259 1.00 0.00 C ATOM 250 OE1 GLN A 19 10.934 7.990 2.518 1.00 0.00 O ATOM 251 NE2 GLN A 19 10.261 9.367 4.157 1.00 0.00 N ATOM 0 H GLN A 19 5.227 7.062 1.642 1.00 0.00 H new ATOM 0 HA GLN A 19 6.337 9.272 3.187 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.927 7.635 1.181 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.354 9.279 1.611 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.100 8.124 4.095 1.00 0.00 H new ATOM 0 HG3 GLN A 19 8.682 6.771 3.145 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.497 9.688 4.751 1.00 0.00 H new ATOM 0 HE22 GLN A 19 11.189 9.779 4.252 1.00 0.00 H new ATOM 260 N ILE A 20 5.535 8.810 0.019 1.00 0.00 N ATOM 261 CA ILE A 20 4.956 9.454 -1.153 1.00 0.00 C ATOM 262 C ILE A 20 3.434 9.358 -1.132 1.00 0.00 C ATOM 263 O ILE A 20 2.866 8.529 -0.421 1.00 0.00 O ATOM 264 CB ILE A 20 5.483 8.825 -2.458 1.00 0.00 C ATOM 265 CG1 ILE A 20 7.003 8.662 -2.395 1.00 0.00 C ATOM 266 CG2 ILE A 20 5.086 9.674 -3.656 1.00 0.00 C ATOM 267 CD1 ILE A 20 7.745 9.969 -2.228 1.00 0.00 C ATOM 0 H ILE A 20 5.714 7.812 -0.095 1.00 0.00 H new ATOM 0 HA ILE A 20 5.253 10.502 -1.120 1.00 0.00 H new ATOM 0 HB ILE A 20 5.035 7.838 -2.573 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.255 8.002 -1.565 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.346 8.173 -3.307 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.466 9.215 -4.569 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.999 9.742 -3.709 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.508 10.674 -3.549 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.817 9.777 -2.191 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.523 10.624 -3.070 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.431 10.450 -1.302 1.00 0.00 H new ATOM 279 N GLY A 21 2.777 10.210 -1.915 1.00 0.00 N ATOM 280 CA GLY A 21 1.325 10.205 -1.969 1.00 0.00 C ATOM 281 C GLY A 21 0.751 8.816 -2.174 1.00 0.00 C ATOM 282 O GLY A 21 -0.378 8.537 -1.767 1.00 0.00 O ATOM 0 H GLY A 21 3.225 10.904 -2.513 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.930 10.624 -1.044 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.994 10.854 -2.780 1.00 0.00 H new ATOM 286 N GLU A 22 1.529 7.942 -2.804 1.00 0.00 N ATOM 287 CA GLU A 22 1.091 6.575 -3.061 1.00 0.00 C ATOM 288 C GLU A 22 1.589 5.632 -1.969 1.00 0.00 C ATOM 289 O GLU A 22 2.466 5.988 -1.183 1.00 0.00 O ATOM 290 CB GLU A 22 1.592 6.103 -4.427 1.00 0.00 C ATOM 291 CG GLU A 22 1.412 7.131 -5.530 1.00 0.00 C ATOM 292 CD GLU A 22 -0.043 7.337 -5.904 1.00 0.00 C ATOM 293 OE1 GLU A 22 -0.838 6.388 -5.736 1.00 0.00 O ATOM 294 OE2 GLU A 22 -0.388 8.445 -6.364 1.00 0.00 O ATOM 0 H GLU A 22 2.466 8.156 -3.146 1.00 0.00 H new ATOM 0 HA GLU A 22 0.001 6.562 -3.059 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.649 5.848 -4.349 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.064 5.190 -4.703 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.839 8.081 -5.209 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.968 6.813 -6.412 1.00 0.00 H new ATOM 301 N PHE A 23 1.023 4.431 -1.927 1.00 0.00 N ATOM 302 CA PHE A 23 1.411 3.439 -0.930 1.00 0.00 C ATOM 303 C PHE A 23 2.553 2.567 -1.441 1.00 0.00 C ATOM 304 O PHE A 23 2.492 2.035 -2.550 1.00 0.00 O ATOM 305 CB PHE A 23 0.214 2.569 -0.552 1.00 0.00 C ATOM 306 CG PHE A 23 -0.300 1.736 -1.687 1.00 0.00 C ATOM 307 CD1 PHE A 23 0.263 0.503 -1.965 1.00 0.00 C ATOM 308 CD2 PHE A 23 -1.346 2.187 -2.473 1.00 0.00 C ATOM 309 CE1 PHE A 23 -0.210 -0.269 -3.009 1.00 0.00 C ATOM 310 CE2 PHE A 23 -1.824 1.421 -3.519 1.00 0.00 C ATOM 311 CZ PHE A 23 -1.255 0.191 -3.788 1.00 0.00 C ATOM 0 H PHE A 23 0.295 4.121 -2.571 1.00 0.00 H new ATOM 0 HA PHE A 23 1.757 3.970 -0.043 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.497 1.913 0.271 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.590 3.209 -0.188 1.00 0.00 H new ATOM 0 HD1 PHE A 23 1.081 0.140 -1.360 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.793 3.148 -2.267 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.236 -1.230 -3.216 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.641 1.783 -4.125 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.626 -0.410 -4.605 1.00 0.00 H new ATOM 321 N GLN A 24 3.593 2.426 -0.627 1.00 0.00 N ATOM 322 CA GLN A 24 4.750 1.619 -0.998 1.00 0.00 C ATOM 323 C GLN A 24 4.951 0.469 -0.015 1.00 0.00 C ATOM 324 O GLN A 24 5.580 0.636 1.030 1.00 0.00 O ATOM 325 CB GLN A 24 6.009 2.487 -1.047 1.00 0.00 C ATOM 326 CG GLN A 24 5.866 3.716 -1.930 1.00 0.00 C ATOM 327 CD GLN A 24 7.200 4.216 -2.452 1.00 0.00 C ATOM 328 OE1 GLN A 24 7.681 5.274 -2.046 1.00 0.00 O ATOM 329 NE2 GLN A 24 7.803 3.456 -3.359 1.00 0.00 N ATOM 0 H GLN A 24 3.659 2.860 0.294 1.00 0.00 H new ATOM 0 HA GLN A 24 4.566 1.200 -1.987 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.261 2.804 -0.035 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.842 1.884 -1.409 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.215 3.480 -2.772 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.380 4.511 -1.364 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.368 2.586 -3.667 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.702 3.742 -3.748 1.00 0.00 H new ATOM 338 N CYS A 25 4.414 -0.697 -0.359 1.00 0.00 N ATOM 339 CA CYS A 25 4.536 -1.875 0.491 1.00 0.00 C ATOM 340 C CYS A 25 5.731 -2.726 0.069 1.00 0.00 C ATOM 341 O CYS A 25 5.873 -3.075 -1.103 1.00 0.00 O ATOM 342 CB CYS A 25 3.255 -2.710 0.430 1.00 0.00 C ATOM 343 SG CYS A 25 2.843 -3.557 1.990 1.00 0.00 S ATOM 0 H CYS A 25 3.890 -0.851 -1.221 1.00 0.00 H new ATOM 0 HA CYS A 25 4.693 -1.539 1.516 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.424 -2.062 0.151 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.357 -3.455 -0.359 1.00 0.00 H new ATOM 348 N ILE A 26 6.586 -3.056 1.031 1.00 0.00 N ATOM 349 CA ILE A 26 7.766 -3.865 0.756 1.00 0.00 C ATOM 350 C ILE A 26 7.459 -5.350 0.911 1.00 0.00 C ATOM 351 O ILE A 26 7.028 -5.798 1.974 1.00 0.00 O ATOM 352 CB ILE A 26 8.937 -3.495 1.688 1.00 0.00 C ATOM 353 CG1 ILE A 26 9.111 -1.976 1.745 1.00 0.00 C ATOM 354 CG2 ILE A 26 10.219 -4.163 1.217 1.00 0.00 C ATOM 355 CD1 ILE A 26 10.236 -1.532 2.656 1.00 0.00 C ATOM 0 H ILE A 26 6.484 -2.776 2.006 1.00 0.00 H new ATOM 0 HA ILE A 26 8.056 -3.659 -0.274 1.00 0.00 H new ATOM 0 HB ILE A 26 8.711 -3.854 2.692 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.299 -1.602 0.739 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.179 -1.524 2.084 1.00 0.00 H new ATOM 0 HG21 ILE A 26 11.037 -3.892 1.885 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.089 -5.245 1.223 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.452 -3.831 0.205 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.302 -0.444 2.648 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.039 -1.876 3.671 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.177 -1.955 2.305 1.00 0.00 H new ATOM 367 N CYS A 27 7.680 -6.109 -0.157 1.00 0.00 N ATOM 368 CA CYS A 27 7.425 -7.543 -0.144 1.00 0.00 C ATOM 369 C CYS A 27 8.599 -8.302 0.466 1.00 0.00 C ATOM 370 O CYS A 27 9.637 -7.717 0.778 1.00 0.00 O ATOM 371 CB CYS A 27 7.162 -8.046 -1.565 1.00 0.00 C ATOM 372 SG CYS A 27 5.402 -8.264 -1.970 1.00 0.00 S ATOM 0 H CYS A 27 8.036 -5.753 -1.044 1.00 0.00 H new ATOM 0 HA CYS A 27 6.543 -7.724 0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.601 -7.344 -2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.675 -8.998 -1.701 1.00 0.00 H new ATOM 377 N MET A 28 8.428 -9.610 0.628 1.00 0.00 N ATOM 378 CA MET A 28 9.472 -10.454 1.194 1.00 0.00 C ATOM 379 C MET A 28 10.533 -10.776 0.142 1.00 0.00 C ATOM 380 O MET A 28 10.358 -10.468 -1.037 1.00 0.00 O ATOM 381 CB MET A 28 8.864 -11.748 1.742 1.00 0.00 C ATOM 382 CG MET A 28 8.872 -11.828 3.260 1.00 0.00 C ATOM 383 SD MET A 28 9.188 -13.498 3.866 1.00 0.00 S ATOM 384 CE MET A 28 10.687 -13.237 4.810 1.00 0.00 C ATOM 0 H MET A 28 7.575 -10.108 0.375 1.00 0.00 H new ATOM 0 HA MET A 28 9.949 -9.912 2.011 1.00 0.00 H new ATOM 0 HB2 MET A 28 7.837 -11.836 1.387 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.415 -12.598 1.339 1.00 0.00 H new ATOM 0 HG2 MET A 28 9.633 -11.153 3.652 1.00 0.00 H new ATOM 0 HG3 MET A 28 7.912 -11.482 3.643 1.00 0.00 H new ATOM 0 HE1 MET A 28 10.637 -13.807 5.738 1.00 0.00 H new ATOM 0 HE2 MET A 28 11.546 -13.568 4.227 1.00 0.00 H new ATOM 0 HE3 MET A 28 10.792 -12.177 5.041 1.00 0.00 H new ATOM 394 N PRO A 29 11.651 -11.400 0.553 1.00 0.00 N ATOM 395 CA PRO A 29 12.734 -11.757 -0.367 1.00 0.00 C ATOM 396 C PRO A 29 12.360 -12.921 -1.279 1.00 0.00 C ATOM 397 O PRO A 29 12.742 -14.066 -1.031 1.00 0.00 O ATOM 398 CB PRO A 29 13.873 -12.152 0.569 1.00 0.00 C ATOM 399 CG PRO A 29 13.196 -12.635 1.804 1.00 0.00 C ATOM 400 CD PRO A 29 11.947 -11.808 1.941 1.00 0.00 C ATOM 0 HA PRO A 29 12.984 -10.939 -1.043 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.496 -12.930 0.128 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.524 -11.304 0.780 1.00 0.00 H new ATOM 0 HG2 PRO A 29 12.956 -13.695 1.728 1.00 0.00 H new ATOM 0 HG3 PRO A 29 13.841 -12.516 2.675 1.00 0.00 H new ATOM 0 HD2 PRO A 29 11.129 -12.384 2.373 1.00 0.00 H new ATOM 0 HD3 PRO A 29 12.106 -10.945 2.588 1.00 0.00 H new ATOM 408 N GLY A 30 11.609 -12.621 -2.334 1.00 0.00 N ATOM 409 CA GLY A 30 11.194 -13.651 -3.269 1.00 0.00 C ATOM 410 C GLY A 30 9.716 -13.971 -3.160 1.00 0.00 C ATOM 411 O GLY A 30 9.339 -15.116 -2.913 1.00 0.00 O ATOM 0 H GLY A 30 11.280 -11.682 -2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.419 -13.327 -4.285 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.773 -14.557 -3.088 1.00 0.00 H new ATOM 415 N TYR A 31 8.878 -12.955 -3.343 1.00 0.00 N ATOM 416 CA TYR A 31 7.433 -13.132 -3.263 1.00 0.00 C ATOM 417 C TYR A 31 6.768 -12.793 -4.593 1.00 0.00 C ATOM 418 O TYR A 31 7.443 -12.527 -5.587 1.00 0.00 O ATOM 419 CB TYR A 31 6.857 -12.253 -2.152 1.00 0.00 C ATOM 420 CG TYR A 31 6.692 -12.973 -0.832 1.00 0.00 C ATOM 421 CD1 TYR A 31 7.685 -13.818 -0.352 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.545 -12.807 -0.067 1.00 0.00 C ATOM 423 CE1 TYR A 31 7.539 -14.478 0.853 1.00 0.00 C ATOM 424 CE2 TYR A 31 5.392 -13.463 1.140 1.00 0.00 C ATOM 425 CZ TYR A 31 6.391 -14.298 1.595 1.00 0.00 C ATOM 426 OH TYR A 31 6.242 -14.953 2.796 1.00 0.00 O ATOM 0 H TYR A 31 9.175 -12.001 -3.548 1.00 0.00 H new ATOM 0 HA TYR A 31 7.230 -14.178 -3.035 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.509 -11.392 -2.007 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.888 -11.869 -2.470 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.586 -13.961 -0.930 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.760 -12.155 -0.421 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.320 -15.132 1.212 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.494 -13.322 1.724 1.00 0.00 H new ATOM 0 HH TYR A 31 6.993 -14.730 3.385 1.00 0.00 H new ATOM 436 N GLU A 32 5.438 -12.805 -4.603 1.00 0.00 N ATOM 437 CA GLU A 32 4.680 -12.498 -5.810 1.00 0.00 C ATOM 438 C GLU A 32 3.425 -11.696 -5.474 1.00 0.00 C ATOM 439 O GLU A 32 3.195 -11.340 -4.318 1.00 0.00 O ATOM 440 CB GLU A 32 4.294 -13.788 -6.537 1.00 0.00 C ATOM 441 CG GLU A 32 5.489 -14.599 -7.007 1.00 0.00 C ATOM 442 CD GLU A 32 6.107 -14.046 -8.276 1.00 0.00 C ATOM 443 OE1 GLU A 32 5.346 -13.654 -9.185 1.00 0.00 O ATOM 444 OE2 GLU A 32 7.352 -14.004 -8.361 1.00 0.00 O ATOM 0 H GLU A 32 4.864 -13.024 -3.789 1.00 0.00 H new ATOM 0 HA GLU A 32 5.312 -11.896 -6.463 1.00 0.00 H new ATOM 0 HB2 GLU A 32 3.687 -14.402 -5.872 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.673 -13.539 -7.397 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.242 -14.619 -6.219 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.179 -15.630 -7.178 1.00 0.00 H new ATOM 451 N GLY A 33 2.619 -11.414 -6.491 1.00 0.00 N ATOM 452 CA GLY A 33 1.398 -10.657 -6.283 1.00 0.00 C ATOM 453 C GLY A 33 1.648 -9.164 -6.197 1.00 0.00 C ATOM 454 O GLY A 33 2.796 -8.720 -6.169 1.00 0.00 O ATOM 0 H GLY A 33 2.789 -11.696 -7.456 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.705 -10.860 -7.100 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.917 -10.995 -5.365 1.00 0.00 H new ATOM 458 N VAL A 34 0.571 -8.386 -6.153 1.00 0.00 N ATOM 459 CA VAL A 34 0.678 -6.936 -6.068 1.00 0.00 C ATOM 460 C VAL A 34 0.717 -6.473 -4.616 1.00 0.00 C ATOM 461 O VAL A 34 1.578 -5.683 -4.229 1.00 0.00 O ATOM 462 CB VAL A 34 -0.496 -6.242 -6.786 1.00 0.00 C ATOM 463 CG1 VAL A 34 -0.267 -4.740 -6.856 1.00 0.00 C ATOM 464 CG2 VAL A 34 -0.690 -6.826 -8.177 1.00 0.00 C ATOM 0 H VAL A 34 -0.386 -8.737 -6.175 1.00 0.00 H new ATOM 0 HA VAL A 34 1.610 -6.658 -6.561 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.406 -6.420 -6.213 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.106 -4.267 -7.366 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.183 -4.337 -5.847 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.652 -4.537 -7.405 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.523 -6.324 -8.669 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.218 -6.681 -8.762 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.904 -7.892 -8.098 1.00 0.00 H new ATOM 474 N TYR A 35 -0.221 -6.971 -3.816 1.00 0.00 N ATOM 475 CA TYR A 35 -0.293 -6.611 -2.405 1.00 0.00 C ATOM 476 C TYR A 35 0.366 -7.679 -1.537 1.00 0.00 C ATOM 477 O TYR A 35 0.004 -7.857 -0.374 1.00 0.00 O ATOM 478 CB TYR A 35 -1.751 -6.422 -1.979 1.00 0.00 C ATOM 479 CG TYR A 35 -2.223 -4.987 -2.046 1.00 0.00 C ATOM 480 CD1 TYR A 35 -1.423 -3.949 -1.584 1.00 0.00 C ATOM 481 CD2 TYR A 35 -3.468 -4.670 -2.573 1.00 0.00 C ATOM 482 CE1 TYR A 35 -1.851 -2.637 -1.645 1.00 0.00 C ATOM 483 CE2 TYR A 35 -3.903 -3.360 -2.638 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.092 -2.348 -2.172 1.00 0.00 C ATOM 485 OH TYR A 35 -3.522 -1.042 -2.236 1.00 0.00 O ATOM 0 H TYR A 35 -0.942 -7.625 -4.121 1.00 0.00 H new ATOM 0 HA TYR A 35 0.244 -5.673 -2.268 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.389 -7.035 -2.616 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.873 -6.788 -0.960 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.451 -4.172 -1.170 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.107 -5.460 -2.938 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.217 -1.842 -1.282 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.874 -3.130 -3.052 1.00 0.00 H new ATOM 0 HH TYR A 35 -2.830 -0.490 -2.656 1.00 0.00 H new ATOM 495 N CYS A 36 1.333 -8.391 -2.111 1.00 0.00 N ATOM 496 CA CYS A 36 2.041 -9.445 -1.390 1.00 0.00 C ATOM 497 C CYS A 36 1.059 -10.431 -0.765 1.00 0.00 C ATOM 498 O CYS A 36 0.521 -10.190 0.315 1.00 0.00 O ATOM 499 CB CYS A 36 2.943 -8.839 -0.311 1.00 0.00 C ATOM 500 SG CYS A 36 4.681 -9.363 -0.427 1.00 0.00 S ATOM 0 H CYS A 36 1.644 -8.257 -3.073 1.00 0.00 H new ATOM 0 HA CYS A 36 2.662 -9.987 -2.104 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.896 -7.752 -0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.555 -9.114 0.670 1.00 0.00 H new ATOM 505 N GLU A 37 0.830 -11.542 -1.457 1.00 0.00 N ATOM 506 CA GLU A 37 -0.090 -12.566 -0.976 1.00 0.00 C ATOM 507 C GLU A 37 0.035 -13.841 -1.806 1.00 0.00 C ATOM 508 O GLU A 37 -0.037 -14.949 -1.275 1.00 0.00 O ATOM 509 CB GLU A 37 -1.529 -12.044 -1.019 1.00 0.00 C ATOM 510 CG GLU A 37 -2.575 -13.093 -0.674 1.00 0.00 C ATOM 511 CD GLU A 37 -2.333 -13.736 0.678 1.00 0.00 C ATOM 512 OE1 GLU A 37 -1.298 -14.416 0.834 1.00 0.00 O ATOM 513 OE2 GLU A 37 -3.179 -13.559 1.579 1.00 0.00 O ATOM 0 H GLU A 37 1.269 -11.756 -2.353 1.00 0.00 H new ATOM 0 HA GLU A 37 0.170 -12.804 0.056 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.623 -11.209 -0.325 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.734 -11.654 -2.016 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.563 -12.632 -0.681 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.578 -13.865 -1.444 1.00 0.00 H new ATOM 520 N ILE A 38 0.221 -13.677 -3.113 1.00 0.00 N ATOM 521 CA ILE A 38 0.356 -14.815 -4.014 1.00 0.00 C ATOM 522 C ILE A 38 1.815 -15.240 -4.147 1.00 0.00 C ATOM 523 O ILE A 38 2.205 -16.310 -3.682 1.00 0.00 O ATOM 524 CB ILE A 38 -0.198 -14.492 -5.414 1.00 0.00 C ATOM 525 CG1 ILE A 38 -1.567 -13.816 -5.305 1.00 0.00 C ATOM 526 CG2 ILE A 38 -0.293 -15.759 -6.251 1.00 0.00 C ATOM 527 CD1 ILE A 38 -2.623 -14.691 -4.666 1.00 0.00 C ATOM 0 H ILE A 38 0.281 -12.767 -3.570 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.222 -15.631 -3.580 1.00 0.00 H new ATOM 0 HB ILE A 38 0.487 -13.803 -5.908 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.466 -12.899 -4.724 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.901 -13.526 -6.301 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.686 -15.515 -7.238 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.698 -16.202 -6.355 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.959 -16.470 -5.761 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.567 -14.148 -4.621 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.753 -15.596 -5.259 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.311 -14.960 -3.657 1.00 0.00 H new TER 539 ILE A 38 HETATM 540 C1 FUC A 39 9.810 -4.071 6.218 1.00 0.00 C HETATM 541 C2 FUC A 39 10.517 -4.352 7.541 1.00 0.00 C HETATM 542 C3 FUC A 39 9.882 -5.559 8.221 1.00 0.00 C HETATM 543 C4 FUC A 39 9.879 -6.746 7.265 1.00 0.00 C HETATM 544 C5 FUC A 39 9.201 -6.357 5.954 1.00 0.00 C HETATM 545 C6 FUC A 39 9.237 -7.473 4.927 1.00 0.00 C HETATM 546 O2 FUC A 39 10.416 -3.217 8.388 1.00 0.00 O HETATM 547 O3 FUC A 39 10.625 -5.893 9.408 1.00 0.00 O HETATM 548 O4 FUC A 39 11.214 -7.157 7.009 1.00 0.00 O HETATM 549 O5 FUC A 39 9.867 -5.221 5.371 1.00 0.00 O HETATM 0 HO4 FUC A 39 11.769 -6.976 7.796 1.00 0.00 H new HETATM 0 HO2 FUC A 39 9.578 -2.744 8.202 1.00 0.00 H new HETATM 0 H63 FUC A 39 10.273 -7.730 4.705 1.00 0.00 H new HETATM 0 H62 FUC A 39 8.723 -8.349 5.323 1.00 0.00 H new HETATM 0 H61 FUC A 39 8.741 -7.143 4.014 1.00 0.00 H new HETATM 0 H5 FUC A 39 8.164 -6.132 6.202 1.00 0.00 H new HETATM 0 H4 FUC A 39 9.328 -7.569 7.721 1.00 0.00 H new HETATM 0 H3 FUC A 39 8.855 -5.318 8.496 1.00 0.00 H new HETATM 0 H2 FUC A 39 11.568 -4.564 7.347 1.00 0.00 H new HETATM 560 C1 NAG A 40 9.872 -6.197 10.530 1.00 0.00 C HETATM 561 C2 NAG A 40 10.796 -6.485 11.709 1.00 0.00 C HETATM 562 C3 NAG A 40 9.974 -6.727 12.970 1.00 0.00 C HETATM 563 C4 NAG A 40 9.025 -5.556 13.201 1.00 0.00 C HETATM 564 C5 NAG A 40 8.183 -5.310 11.953 1.00 0.00 C HETATM 565 C6 NAG A 40 7.283 -4.098 12.095 1.00 0.00 C HETATM 566 C7 NAG A 40 12.892 -7.669 11.775 1.00 0.00 C HETATM 567 C8 NAG A 40 13.655 -8.964 11.549 1.00 0.00 C HETATM 568 N2 NAG A 40 11.610 -7.650 11.424 1.00 0.00 N HETATM 569 O3 NAG A 40 10.842 -6.864 14.085 1.00 0.00 O HETATM 570 O4 NAG A 40 8.174 -5.844 14.301 1.00 0.00 O HETATM 571 O5 NAG A 40 9.035 -5.074 10.818 1.00 0.00 O HETATM 572 O6 NAG A 40 5.919 -4.479 12.199 1.00 0.00 O HETATM 573 O7 NAG A 40 13.461 -6.699 12.276 1.00 0.00 O HETATM 0 HO6 NAG A 40 5.362 -3.678 12.291 1.00 0.00 H new HETATM 0 HO4 NAG A 40 7.800 -5.009 14.653 1.00 0.00 H new HETATM 0 HO3 NAG A 40 10.312 -7.018 14.895 1.00 0.00 H new HETATM 0 HN2 NAG A 40 11.199 -8.456 10.954 1.00 0.00 H new HETATM 0 H83 NAG A 40 13.186 -9.767 12.118 1.00 0.00 H new HETATM 0 H82 NAG A 40 13.640 -9.215 10.488 1.00 0.00 H new HETATM 0 H81 NAG A 40 14.687 -8.841 11.878 1.00 0.00 H new HETATM 0 H62 NAG A 40 7.572 -3.529 12.978 1.00 0.00 H new HETATM 0 H61 NAG A 40 7.415 -3.441 11.235 1.00 0.00 H new HETATM 0 H5 NAG A 40 7.571 -6.202 11.816 1.00 0.00 H new HETATM 0 H4 NAG A 40 9.609 -4.661 13.417 1.00 0.00 H new HETATM 0 H3 NAG A 40 9.392 -7.641 12.849 1.00 0.00 H new HETATM 0 H2 NAG A 40 11.445 -5.624 11.868 1.00 0.00 H new