USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 hydrogens (0 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= -0.0444 X(o=-0.77,f=-0.68) USER MOD Set 1.2: A 24 GLN : amide:sc= -0.724 X(o=-0.77,f=-0.88) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.04 K(o=-1,f=-5.9!) USER MOD Single : A 11 GLN : amide:sc= -0.867 X(o=-0.87,f=-0.44) USER MOD Single : A 12 ASN : amide:sc= -3.24 K(o=-3.2,f=-4.9!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 143:sc= -0.684 (180deg=-2.11!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -32:sc= 1.44 USER MOD ----------------------------------------------------------------- ATOM 43 N GLU A 4 -2.886 5.057 1.756 1.00 0.00 N ATOM 44 CA GLU A 4 -3.584 3.775 1.747 1.00 0.00 C ATOM 45 C GLU A 4 -2.948 2.786 2.723 1.00 0.00 C ATOM 46 O GLU A 4 -3.500 1.716 2.979 1.00 0.00 O ATOM 47 CB GLU A 4 -3.586 3.185 0.337 1.00 0.00 C ATOM 48 CG GLU A 4 -4.184 4.111 -0.709 1.00 0.00 C ATOM 49 CD GLU A 4 -4.962 3.363 -1.775 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.612 2.197 -2.055 1.00 0.00 O ATOM 51 OE2 GLU A 4 -5.920 3.943 -2.327 1.00 0.00 O ATOM 0 HA GLU A 4 -4.611 3.953 2.066 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.562 2.942 0.052 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.145 2.249 0.344 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.843 4.828 -0.220 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.385 4.683 -1.182 1.00 0.00 H new ATOM 58 N CYS A 5 -1.787 3.144 3.266 1.00 0.00 N ATOM 59 CA CYS A 5 -1.089 2.280 4.211 1.00 0.00 C ATOM 60 C CYS A 5 -1.526 2.575 5.642 1.00 0.00 C ATOM 61 O CYS A 5 -0.785 3.179 6.418 1.00 0.00 O ATOM 62 CB CYS A 5 0.422 2.462 4.079 1.00 0.00 C ATOM 63 SG CYS A 5 1.146 1.651 2.617 1.00 0.00 S ATOM 0 H CYS A 5 -1.312 4.024 3.068 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.345 1.246 3.978 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.646 3.528 4.038 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.904 2.069 4.974 1.00 0.00 H new ATOM 68 N ILE A 6 -2.737 2.144 5.985 1.00 0.00 N ATOM 69 CA ILE A 6 -3.275 2.364 7.323 1.00 0.00 C ATOM 70 C ILE A 6 -3.170 1.104 8.174 1.00 0.00 C ATOM 71 O ILE A 6 -2.416 1.060 9.146 1.00 0.00 O ATOM 72 CB ILE A 6 -4.744 2.816 7.273 1.00 0.00 C ATOM 73 CG1 ILE A 6 -4.926 3.930 6.241 1.00 0.00 C ATOM 74 CG2 ILE A 6 -5.202 3.278 8.647 1.00 0.00 C ATOM 75 CD1 ILE A 6 -4.136 5.181 6.555 1.00 0.00 C ATOM 0 H ILE A 6 -3.363 1.641 5.356 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.676 3.155 7.776 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.359 1.968 6.972 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.627 3.558 5.261 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.984 4.185 6.177 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.244 3.595 8.596 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.107 2.457 9.357 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.584 4.114 8.974 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.314 5.927 5.781 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.451 5.577 7.520 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.073 4.941 6.590 1.00 0.00 H new ATOM 87 N SER A 7 -3.935 0.085 7.805 1.00 0.00 N ATOM 88 CA SER A 7 -3.934 -1.177 8.535 1.00 0.00 C ATOM 89 C SER A 7 -3.207 -2.264 7.748 1.00 0.00 C ATOM 90 O SER A 7 -3.750 -3.344 7.512 1.00 0.00 O ATOM 91 CB SER A 7 -5.367 -1.616 8.837 1.00 0.00 C ATOM 92 OG SER A 7 -5.442 -2.295 10.079 1.00 0.00 O ATOM 0 H SER A 7 -4.565 0.107 7.003 1.00 0.00 H new ATOM 0 HA SER A 7 -3.404 -1.023 9.475 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.021 -0.744 8.856 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.726 -2.268 8.041 1.00 0.00 H new ATOM 0 HG SER A 7 -6.369 -2.564 10.249 1.00 0.00 H new ATOM 98 N ASN A 8 -1.974 -1.971 7.350 1.00 0.00 N ATOM 99 CA ASN A 8 -1.164 -2.921 6.593 1.00 0.00 C ATOM 100 C ASN A 8 -1.943 -3.495 5.409 1.00 0.00 C ATOM 101 O ASN A 8 -2.638 -4.502 5.544 1.00 0.00 O ATOM 102 CB ASN A 8 -0.692 -4.056 7.506 1.00 0.00 C ATOM 103 CG ASN A 8 0.207 -5.037 6.794 1.00 0.00 C ATOM 104 OD1 ASN A 8 0.498 -4.889 5.608 1.00 0.00 O ATOM 105 ND2 ASN A 8 0.651 -6.049 7.523 1.00 0.00 N ATOM 0 H ASN A 8 -1.512 -1.082 7.539 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.298 -2.387 6.203 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.160 -3.634 8.359 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.560 -4.584 7.901 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.263 -6.749 7.104 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.381 -6.128 8.503 1.00 0.00 H new ATOM 112 N PRO A 9 -1.837 -2.862 4.227 1.00 0.00 N ATOM 113 CA PRO A 9 -2.536 -3.320 3.022 1.00 0.00 C ATOM 114 C PRO A 9 -2.080 -4.707 2.583 1.00 0.00 C ATOM 115 O PRO A 9 -2.888 -5.529 2.152 1.00 0.00 O ATOM 116 CB PRO A 9 -2.166 -2.278 1.961 1.00 0.00 C ATOM 117 CG PRO A 9 -0.929 -1.623 2.473 1.00 0.00 C ATOM 118 CD PRO A 9 -1.032 -1.655 3.972 1.00 0.00 C ATOM 0 HA PRO A 9 -3.610 -3.407 3.189 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.992 -2.747 0.992 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.968 -1.553 1.824 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.038 -2.151 2.132 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.851 -0.598 2.109 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.051 -1.719 4.442 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.515 -0.759 4.362 1.00 0.00 H new ATOM 126 N CYS A 10 -0.779 -4.961 2.693 1.00 0.00 N ATOM 127 CA CYS A 10 -0.214 -6.249 2.305 1.00 0.00 C ATOM 128 C CYS A 10 -1.001 -7.403 2.922 1.00 0.00 C ATOM 129 O CYS A 10 -1.602 -7.258 3.987 1.00 0.00 O ATOM 130 CB CYS A 10 1.256 -6.332 2.720 1.00 0.00 C ATOM 131 SG CYS A 10 2.417 -5.714 1.459 1.00 0.00 S ATOM 0 H CYS A 10 -0.096 -4.291 3.048 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.281 -6.333 1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.396 -5.763 3.639 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.501 -7.370 2.947 1.00 0.00 H new ATOM 136 N GLN A 11 -1.003 -8.545 2.240 1.00 0.00 N ATOM 137 CA GLN A 11 -1.727 -9.718 2.716 1.00 0.00 C ATOM 138 C GLN A 11 -0.771 -10.850 3.079 1.00 0.00 C ATOM 139 O GLN A 11 -1.106 -12.026 2.932 1.00 0.00 O ATOM 140 CB GLN A 11 -2.711 -10.193 1.644 1.00 0.00 C ATOM 141 CG GLN A 11 -4.115 -9.639 1.818 1.00 0.00 C ATOM 142 CD GLN A 11 -4.716 -9.984 3.166 1.00 0.00 C ATOM 143 OE1 GLN A 11 -5.292 -11.056 3.346 1.00 0.00 O ATOM 144 NE2 GLN A 11 -4.584 -9.072 4.123 1.00 0.00 N ATOM 0 H GLN A 11 -0.512 -8.682 1.357 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.274 -9.435 3.615 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.334 -9.903 0.663 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.755 -11.282 1.660 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.091 -8.555 1.702 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.756 -10.030 1.028 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.098 -8.196 3.929 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.968 -9.248 5.051 1.00 0.00 H new ATOM 153 N ASN A 12 0.419 -10.498 3.552 1.00 0.00 N ATOM 154 CA ASN A 12 1.409 -11.501 3.928 1.00 0.00 C ATOM 155 C ASN A 12 2.310 -11.011 5.061 1.00 0.00 C ATOM 156 O ASN A 12 3.384 -11.567 5.291 1.00 0.00 O ATOM 157 CB ASN A 12 2.253 -11.884 2.712 1.00 0.00 C ATOM 158 CG ASN A 12 1.646 -13.021 1.927 1.00 0.00 C ATOM 159 OD1 ASN A 12 0.697 -13.666 2.373 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.192 -13.272 0.749 1.00 0.00 N ATOM 0 H ASN A 12 0.721 -9.533 3.684 1.00 0.00 H new ATOM 0 HA ASN A 12 0.873 -12.379 4.289 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.364 -11.016 2.062 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.253 -12.166 3.041 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.827 -14.027 0.168 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.978 -12.710 0.421 1.00 0.00 H new ATOM 167 N ASP A 13 1.869 -9.973 5.770 1.00 0.00 N ATOM 168 CA ASP A 13 2.641 -9.420 6.878 1.00 0.00 C ATOM 169 C ASP A 13 3.884 -8.713 6.360 1.00 0.00 C ATOM 170 O ASP A 13 5.010 -9.057 6.720 1.00 0.00 O ATOM 171 CB ASP A 13 3.034 -10.524 7.865 1.00 0.00 C ATOM 172 CG ASP A 13 3.245 -9.996 9.270 1.00 0.00 C ATOM 173 OD1 ASP A 13 4.112 -9.116 9.451 1.00 0.00 O ATOM 174 OD2 ASP A 13 2.542 -10.464 10.192 1.00 0.00 O ATOM 0 H ASP A 13 0.982 -9.500 5.596 1.00 0.00 H new ATOM 0 HA ASP A 13 2.018 -8.694 7.399 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.256 -11.288 7.880 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.948 -11.007 7.520 1.00 0.00 H new ATOM 179 N ALA A 14 3.668 -7.727 5.500 1.00 0.00 N ATOM 180 CA ALA A 14 4.760 -6.969 4.912 1.00 0.00 C ATOM 181 C ALA A 14 4.825 -5.557 5.486 1.00 0.00 C ATOM 182 O ALA A 14 4.073 -5.210 6.397 1.00 0.00 O ATOM 183 CB ALA A 14 4.598 -6.931 3.402 1.00 0.00 C ATOM 0 H ALA A 14 2.740 -7.433 5.194 1.00 0.00 H new ATOM 0 HA ALA A 14 5.700 -7.464 5.158 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.417 -6.362 2.962 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.610 -7.948 3.009 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.650 -6.456 3.150 1.00 0.00 H new ATOM 189 N THR A 15 5.733 -4.748 4.950 1.00 0.00 N ATOM 190 CA THR A 15 5.901 -3.374 5.410 1.00 0.00 C ATOM 191 C THR A 15 5.322 -2.384 4.403 1.00 0.00 C ATOM 192 O THR A 15 5.129 -2.714 3.234 1.00 0.00 O ATOM 193 CB THR A 15 7.383 -3.073 5.644 1.00 0.00 C ATOM 194 OG1 THR A 15 7.936 -3.975 6.587 1.00 0.00 O ATOM 195 CG2 THR A 15 7.636 -1.670 6.151 1.00 0.00 C ATOM 0 H THR A 15 6.364 -5.020 4.196 1.00 0.00 H new ATOM 0 HA THR A 15 5.359 -3.264 6.350 1.00 0.00 H new ATOM 0 HB THR A 15 7.856 -3.181 4.668 1.00 0.00 H new ATOM 0 HG1 THR A 15 8.884 -3.767 6.721 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.706 -1.523 6.296 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.266 -0.948 5.423 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.119 -1.527 7.100 1.00 0.00 H new ATOM 202 N CYS A 16 5.053 -1.168 4.867 1.00 0.00 N ATOM 203 CA CYS A 16 4.498 -0.126 4.009 1.00 0.00 C ATOM 204 C CYS A 16 5.409 1.099 3.986 1.00 0.00 C ATOM 205 O CYS A 16 6.083 1.402 4.970 1.00 0.00 O ATOM 206 CB CYS A 16 3.099 0.270 4.487 1.00 0.00 C ATOM 207 SG CYS A 16 1.768 -0.151 3.317 1.00 0.00 S ATOM 0 H CYS A 16 5.210 -0.879 5.833 1.00 0.00 H new ATOM 0 HA CYS A 16 4.426 -0.523 2.996 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.900 -0.221 5.440 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.080 1.344 4.671 1.00 0.00 H new ATOM 212 N LEU A 17 5.424 1.798 2.856 1.00 0.00 N ATOM 213 CA LEU A 17 6.252 2.988 2.706 1.00 0.00 C ATOM 214 C LEU A 17 5.535 4.050 1.878 1.00 0.00 C ATOM 215 O LEU A 17 4.602 3.747 1.133 1.00 0.00 O ATOM 216 CB LEU A 17 7.586 2.625 2.050 1.00 0.00 C ATOM 217 CG LEU A 17 8.812 3.310 2.658 1.00 0.00 C ATOM 218 CD1 LEU A 17 9.996 2.357 2.689 1.00 0.00 C ATOM 219 CD2 LEU A 17 9.159 4.571 1.880 1.00 0.00 C ATOM 0 H LEU A 17 4.872 1.561 2.031 1.00 0.00 H new ATOM 0 HA LEU A 17 6.442 3.397 3.698 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.723 1.545 2.113 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.534 2.879 0.991 1.00 0.00 H new ATOM 0 HG LEU A 17 8.575 3.594 3.683 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.858 2.862 3.125 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.745 1.484 3.291 1.00 0.00 H new ATOM 0 HD13 LEU A 17 10.235 2.041 1.674 1.00 0.00 H new ATOM 0 HD21 LEU A 17 10.033 5.045 2.326 1.00 0.00 H new ATOM 0 HD22 LEU A 17 9.377 4.311 0.844 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.316 5.261 1.912 1.00 0.00 H new ATOM 231 N ASP A 18 5.976 5.297 2.014 1.00 0.00 N ATOM 232 CA ASP A 18 5.377 6.405 1.279 1.00 0.00 C ATOM 233 C ASP A 18 6.361 6.983 0.268 1.00 0.00 C ATOM 234 O ASP A 18 7.574 6.809 0.396 1.00 0.00 O ATOM 235 CB ASP A 18 4.922 7.499 2.247 1.00 0.00 C ATOM 236 CG ASP A 18 3.633 8.162 1.804 1.00 0.00 C ATOM 237 OD1 ASP A 18 3.629 8.793 0.726 1.00 0.00 O ATOM 238 OD2 ASP A 18 2.627 8.052 2.537 1.00 0.00 O ATOM 0 H ASP A 18 6.746 5.565 2.627 1.00 0.00 H new ATOM 0 HA ASP A 18 4.511 6.023 0.738 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.784 7.068 3.239 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.704 8.253 2.333 1.00 0.00 H new ATOM 243 N GLN A 19 5.832 7.671 -0.740 1.00 0.00 N ATOM 244 CA GLN A 19 6.664 8.274 -1.774 1.00 0.00 C ATOM 245 C GLN A 19 6.141 9.654 -2.158 1.00 0.00 C ATOM 246 O GLN A 19 6.693 10.675 -1.746 1.00 0.00 O ATOM 247 CB GLN A 19 6.714 7.371 -3.008 1.00 0.00 C ATOM 248 CG GLN A 19 7.876 6.392 -2.999 1.00 0.00 C ATOM 249 CD GLN A 19 8.877 6.661 -4.105 1.00 0.00 C ATOM 250 OE1 GLN A 19 9.958 7.198 -3.863 1.00 0.00 O ATOM 251 NE2 GLN A 19 8.520 6.290 -5.330 1.00 0.00 N ATOM 0 H GLN A 19 4.831 7.824 -0.862 1.00 0.00 H new ATOM 0 HA GLN A 19 7.672 8.387 -1.375 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.780 6.813 -3.078 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.781 7.993 -3.901 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.383 6.445 -2.035 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.491 5.377 -3.102 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.614 5.848 -5.485 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.152 6.447 -6.115 1.00 0.00 H new ATOM 260 N ILE A 20 5.074 9.675 -2.946 1.00 0.00 N ATOM 261 CA ILE A 20 4.472 10.926 -3.388 1.00 0.00 C ATOM 262 C ILE A 20 2.998 10.988 -3.011 1.00 0.00 C ATOM 263 O ILE A 20 2.591 11.793 -2.174 1.00 0.00 O ATOM 264 CB ILE A 20 4.612 11.111 -4.913 1.00 0.00 C ATOM 265 CG1 ILE A 20 6.062 10.888 -5.348 1.00 0.00 C ATOM 266 CG2 ILE A 20 4.136 12.497 -5.325 1.00 0.00 C ATOM 267 CD1 ILE A 20 6.197 10.019 -6.579 1.00 0.00 C ATOM 0 H ILE A 20 4.607 8.837 -3.293 1.00 0.00 H new ATOM 0 HA ILE A 20 5.007 11.731 -2.883 1.00 0.00 H new ATOM 0 HB ILE A 20 3.987 10.370 -5.411 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.527 11.854 -5.543 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.613 10.429 -4.527 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.241 12.612 -6.404 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.089 12.620 -5.047 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.736 13.253 -4.819 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.252 9.904 -6.829 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.762 9.039 -6.382 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.675 10.487 -7.414 1.00 0.00 H new ATOM 279 N GLY A 21 2.202 10.130 -3.636 1.00 0.00 N ATOM 280 CA GLY A 21 0.778 10.097 -3.356 1.00 0.00 C ATOM 281 C GLY A 21 0.192 8.706 -3.504 1.00 0.00 C ATOM 282 O GLY A 21 -0.995 8.554 -3.793 1.00 0.00 O ATOM 0 H GLY A 21 2.517 9.455 -4.333 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.601 10.457 -2.342 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.262 10.780 -4.031 1.00 0.00 H new ATOM 286 N GLU A 22 1.024 7.690 -3.306 1.00 0.00 N ATOM 287 CA GLU A 22 0.582 6.306 -3.418 1.00 0.00 C ATOM 288 C GLU A 22 1.136 5.462 -2.275 1.00 0.00 C ATOM 289 O GLU A 22 1.840 5.969 -1.402 1.00 0.00 O ATOM 290 CB GLU A 22 1.019 5.716 -4.760 1.00 0.00 C ATOM 291 CG GLU A 22 2.498 5.912 -5.056 1.00 0.00 C ATOM 292 CD GLU A 22 3.189 4.623 -5.461 1.00 0.00 C ATOM 293 OE1 GLU A 22 2.490 3.691 -5.909 1.00 0.00 O ATOM 294 OE2 GLU A 22 4.428 4.548 -5.329 1.00 0.00 O ATOM 0 H GLU A 22 2.010 7.799 -3.067 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.506 6.294 -3.360 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.793 4.650 -4.770 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.433 6.174 -5.557 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.611 6.646 -5.854 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.990 6.322 -4.174 1.00 0.00 H new ATOM 301 N PHE A 23 0.813 4.174 -2.288 1.00 0.00 N ATOM 302 CA PHE A 23 1.278 3.260 -1.253 1.00 0.00 C ATOM 303 C PHE A 23 2.371 2.340 -1.786 1.00 0.00 C ATOM 304 O PHE A 23 2.272 1.821 -2.898 1.00 0.00 O ATOM 305 CB PHE A 23 0.115 2.428 -0.717 1.00 0.00 C ATOM 306 CG PHE A 23 -0.594 1.647 -1.781 1.00 0.00 C ATOM 307 CD1 PHE A 23 -1.604 2.230 -2.526 1.00 0.00 C ATOM 308 CD2 PHE A 23 -0.247 0.331 -2.036 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.260 1.513 -3.508 1.00 0.00 C ATOM 310 CE2 PHE A 23 -0.899 -0.392 -3.017 1.00 0.00 C ATOM 311 CZ PHE A 23 -1.907 0.200 -3.754 1.00 0.00 C ATOM 0 H PHE A 23 0.231 3.740 -3.004 1.00 0.00 H new ATOM 0 HA PHE A 23 1.695 3.856 -0.441 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.489 1.740 0.041 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.599 3.088 -0.224 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.882 3.256 -2.338 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.541 -0.135 -1.463 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.047 1.978 -4.082 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.621 -1.418 -3.207 1.00 0.00 H new ATOM 0 HZ PHE A 23 -2.418 -0.363 -4.521 1.00 0.00 H new ATOM 321 N GLN A 24 3.410 2.140 -0.983 1.00 0.00 N ATOM 322 CA GLN A 24 4.522 1.280 -1.371 1.00 0.00 C ATOM 323 C GLN A 24 4.754 0.196 -0.324 1.00 0.00 C ATOM 324 O GLN A 24 5.449 0.416 0.667 1.00 0.00 O ATOM 325 CB GLN A 24 5.793 2.109 -1.558 1.00 0.00 C ATOM 326 CG GLN A 24 6.654 1.648 -2.724 1.00 0.00 C ATOM 327 CD GLN A 24 7.565 2.745 -3.243 1.00 0.00 C ATOM 328 OE1 GLN A 24 8.493 3.173 -2.558 1.00 0.00 O ATOM 329 NE2 GLN A 24 7.301 3.204 -4.461 1.00 0.00 N ATOM 0 H GLN A 24 3.506 2.562 -0.059 1.00 0.00 H new ATOM 0 HA GLN A 24 4.270 0.800 -2.317 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.517 3.152 -1.711 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.383 2.066 -0.642 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.258 0.796 -2.411 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.010 1.302 -3.533 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.521 2.819 -4.993 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.879 3.941 -4.864 1.00 0.00 H new ATOM 338 N CYS A 25 4.167 -0.975 -0.551 1.00 0.00 N ATOM 339 CA CYS A 25 4.311 -2.091 0.376 1.00 0.00 C ATOM 340 C CYS A 25 5.519 -2.946 0.012 1.00 0.00 C ATOM 341 O CYS A 25 5.691 -3.338 -1.142 1.00 0.00 O ATOM 342 CB CYS A 25 3.044 -2.949 0.373 1.00 0.00 C ATOM 343 SG CYS A 25 2.695 -3.767 1.965 1.00 0.00 S ATOM 0 H CYS A 25 3.589 -1.175 -1.367 1.00 0.00 H new ATOM 0 HA CYS A 25 4.464 -1.685 1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.194 -2.322 0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.135 -3.710 -0.402 1.00 0.00 H new ATOM 348 N ILE A 26 6.354 -3.232 1.005 1.00 0.00 N ATOM 349 CA ILE A 26 7.547 -4.040 0.790 1.00 0.00 C ATOM 350 C ILE A 26 7.248 -5.520 0.995 1.00 0.00 C ATOM 351 O ILE A 26 6.781 -5.929 2.058 1.00 0.00 O ATOM 352 CB ILE A 26 8.689 -3.623 1.737 1.00 0.00 C ATOM 353 CG1 ILE A 26 8.887 -2.107 1.696 1.00 0.00 C ATOM 354 CG2 ILE A 26 9.976 -4.341 1.361 1.00 0.00 C ATOM 355 CD1 ILE A 26 9.989 -1.617 2.609 1.00 0.00 C ATOM 0 H ILE A 26 6.226 -2.916 1.966 1.00 0.00 H new ATOM 0 HA ILE A 26 7.862 -3.872 -0.240 1.00 0.00 H new ATOM 0 HB ILE A 26 8.420 -3.908 2.754 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.113 -1.806 0.673 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.953 -1.619 1.973 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.774 -4.037 2.038 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.827 -5.418 1.437 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.251 -4.084 0.338 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.073 -0.533 2.529 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.755 -1.887 3.639 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.934 -2.077 2.318 1.00 0.00 H new ATOM 367 N CYS A 27 7.516 -6.319 -0.033 1.00 0.00 N ATOM 368 CA CYS A 27 7.272 -7.754 0.032 1.00 0.00 C ATOM 369 C CYS A 27 8.444 -8.480 0.685 1.00 0.00 C ATOM 370 O CYS A 27 9.401 -7.854 1.141 1.00 0.00 O ATOM 371 CB CYS A 27 7.034 -8.313 -1.373 1.00 0.00 C ATOM 372 SG CYS A 27 5.281 -8.471 -1.833 1.00 0.00 S ATOM 0 H CYS A 27 7.902 -5.996 -0.920 1.00 0.00 H new ATOM 0 HA CYS A 27 6.383 -7.918 0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.530 -7.666 -2.097 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.506 -9.293 -1.445 1.00 0.00 H new ATOM 377 N MET A 28 8.360 -9.805 0.722 1.00 0.00 N ATOM 378 CA MET A 28 9.410 -10.624 1.314 1.00 0.00 C ATOM 379 C MET A 28 10.519 -10.895 0.297 1.00 0.00 C ATOM 380 O MET A 28 10.382 -10.567 -0.880 1.00 0.00 O ATOM 381 CB MET A 28 8.825 -11.945 1.822 1.00 0.00 C ATOM 382 CG MET A 28 8.812 -12.061 3.336 1.00 0.00 C ATOM 383 SD MET A 28 9.141 -13.740 3.907 1.00 0.00 S ATOM 384 CE MET A 28 10.589 -13.474 4.927 1.00 0.00 C ATOM 0 H MET A 28 7.573 -10.336 0.348 1.00 0.00 H new ATOM 0 HA MET A 28 9.839 -10.080 2.156 1.00 0.00 H new ATOM 0 HB2 MET A 28 7.806 -12.049 1.449 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.402 -12.772 1.407 1.00 0.00 H new ATOM 0 HG2 MET A 28 9.559 -11.386 3.755 1.00 0.00 H new ATOM 0 HG3 MET A 28 7.842 -11.737 3.713 1.00 0.00 H new ATOM 0 HE1 MET A 28 10.544 -14.126 5.800 1.00 0.00 H new ATOM 0 HE2 MET A 28 11.486 -13.700 4.351 1.00 0.00 H new ATOM 0 HE3 MET A 28 10.619 -12.434 5.252 1.00 0.00 H new ATOM 394 N PRO A 29 11.635 -11.500 0.740 1.00 0.00 N ATOM 395 CA PRO A 29 12.762 -11.811 -0.142 1.00 0.00 C ATOM 396 C PRO A 29 12.470 -12.992 -1.062 1.00 0.00 C ATOM 397 O PRO A 29 12.964 -14.099 -0.846 1.00 0.00 O ATOM 398 CB PRO A 29 13.884 -12.153 0.833 1.00 0.00 C ATOM 399 CG PRO A 29 13.186 -12.685 2.036 1.00 0.00 C ATOM 400 CD PRO A 29 11.887 -11.930 2.130 1.00 0.00 C ATOM 0 HA PRO A 29 12.999 -10.985 -0.813 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.565 -12.892 0.411 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.480 -11.273 1.077 1.00 0.00 H new ATOM 0 HG2 PRO A 29 13.009 -13.756 1.942 1.00 0.00 H new ATOM 0 HG3 PRO A 29 13.788 -12.539 2.933 1.00 0.00 H new ATOM 0 HD2 PRO A 29 11.082 -12.562 2.507 1.00 0.00 H new ATOM 0 HD3 PRO A 29 11.966 -11.078 2.805 1.00 0.00 H new ATOM 408 N GLY A 30 11.662 -12.748 -2.090 1.00 0.00 N ATOM 409 CA GLY A 30 11.317 -13.800 -3.029 1.00 0.00 C ATOM 410 C GLY A 30 9.821 -14.016 -3.136 1.00 0.00 C ATOM 411 O GLY A 30 9.359 -15.151 -3.250 1.00 0.00 O ATOM 0 H GLY A 30 11.240 -11.841 -2.289 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.716 -13.550 -4.012 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.794 -14.730 -2.719 1.00 0.00 H new ATOM 415 N TYR A 31 9.060 -12.926 -3.101 1.00 0.00 N ATOM 416 CA TYR A 31 7.609 -13.003 -3.195 1.00 0.00 C ATOM 417 C TYR A 31 7.113 -12.381 -4.497 1.00 0.00 C ATOM 418 O TYR A 31 7.908 -11.961 -5.337 1.00 0.00 O ATOM 419 CB TYR A 31 6.965 -12.295 -2.002 1.00 0.00 C ATOM 420 CG TYR A 31 6.701 -13.207 -0.825 1.00 0.00 C ATOM 421 CD1 TYR A 31 7.645 -14.143 -0.422 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.508 -13.131 -0.117 1.00 0.00 C ATOM 423 CE1 TYR A 31 7.408 -14.978 0.654 1.00 0.00 C ATOM 424 CE2 TYR A 31 5.264 -13.963 0.960 1.00 0.00 C ATOM 425 CZ TYR A 31 6.216 -14.884 1.341 1.00 0.00 C ATOM 426 OH TYR A 31 5.977 -15.714 2.412 1.00 0.00 O ATOM 0 H TYR A 31 9.426 -11.979 -3.008 1.00 0.00 H new ATOM 0 HA TYR A 31 7.324 -14.055 -3.185 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.614 -11.480 -1.681 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.024 -11.847 -2.321 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.579 -14.220 -0.958 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.759 -12.411 -0.413 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.153 -15.700 0.955 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.332 -13.892 1.500 1.00 0.00 H new ATOM 0 HH TYR A 31 5.092 -15.519 2.786 1.00 0.00 H new ATOM 436 N GLU A 32 5.795 -12.325 -4.655 1.00 0.00 N ATOM 437 CA GLU A 32 5.191 -11.753 -5.855 1.00 0.00 C ATOM 438 C GLU A 32 3.832 -11.138 -5.539 1.00 0.00 C ATOM 439 O GLU A 32 3.400 -11.120 -4.387 1.00 0.00 O ATOM 440 CB GLU A 32 5.043 -12.825 -6.936 1.00 0.00 C ATOM 441 CG GLU A 32 4.280 -14.055 -6.473 1.00 0.00 C ATOM 442 CD GLU A 32 4.318 -15.181 -7.487 1.00 0.00 C ATOM 443 OE1 GLU A 32 3.966 -14.936 -8.660 1.00 0.00 O ATOM 444 OE2 GLU A 32 4.702 -16.308 -7.109 1.00 0.00 O ATOM 0 H GLU A 32 5.124 -12.668 -3.968 1.00 0.00 H new ATOM 0 HA GLU A 32 5.848 -10.965 -6.224 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.532 -12.393 -7.796 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.034 -13.128 -7.273 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.701 -14.405 -5.531 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.243 -13.782 -6.277 1.00 0.00 H new ATOM 451 N GLY A 33 3.162 -10.635 -6.572 1.00 0.00 N ATOM 452 CA GLY A 33 1.857 -10.027 -6.383 1.00 0.00 C ATOM 453 C GLY A 33 1.942 -8.530 -6.154 1.00 0.00 C ATOM 454 O GLY A 33 3.033 -7.975 -6.032 1.00 0.00 O ATOM 0 H GLY A 33 3.499 -10.638 -7.535 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.238 -10.223 -7.259 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.362 -10.494 -5.532 1.00 0.00 H new ATOM 458 N VAL A 34 0.786 -7.875 -6.094 1.00 0.00 N ATOM 459 CA VAL A 34 0.734 -6.435 -5.876 1.00 0.00 C ATOM 460 C VAL A 34 0.667 -6.111 -4.388 1.00 0.00 C ATOM 461 O VAL A 34 1.475 -5.338 -3.874 1.00 0.00 O ATOM 462 CB VAL A 34 -0.479 -5.801 -6.585 1.00 0.00 C ATOM 463 CG1 VAL A 34 -0.431 -4.285 -6.476 1.00 0.00 C ATOM 464 CG2 VAL A 34 -0.534 -6.236 -8.042 1.00 0.00 C ATOM 0 H VAL A 34 -0.127 -8.320 -6.193 1.00 0.00 H new ATOM 0 HA VAL A 34 1.648 -6.016 -6.297 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.386 -6.149 -6.091 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.296 -3.856 -6.983 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.445 -3.995 -5.425 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.483 -3.915 -6.942 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.397 -5.778 -8.526 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.377 -5.920 -8.551 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.622 -7.321 -8.095 1.00 0.00 H new ATOM 474 N TYR A 35 -0.300 -6.710 -3.701 1.00 0.00 N ATOM 475 CA TYR A 35 -0.472 -6.489 -2.270 1.00 0.00 C ATOM 476 C TYR A 35 0.177 -7.612 -1.466 1.00 0.00 C ATOM 477 O TYR A 35 -0.226 -7.890 -0.337 1.00 0.00 O ATOM 478 CB TYR A 35 -1.959 -6.392 -1.922 1.00 0.00 C ATOM 479 CG TYR A 35 -2.497 -4.978 -1.947 1.00 0.00 C ATOM 480 CD1 TYR A 35 -2.329 -4.172 -3.065 1.00 0.00 C ATOM 481 CD2 TYR A 35 -3.172 -4.452 -0.854 1.00 0.00 C ATOM 482 CE1 TYR A 35 -2.818 -2.879 -3.094 1.00 0.00 C ATOM 483 CE2 TYR A 35 -3.665 -3.160 -0.875 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.485 -2.379 -1.996 1.00 0.00 C ATOM 485 OH TYR A 35 -3.975 -1.094 -2.019 1.00 0.00 O ATOM 0 H TYR A 35 -0.977 -7.353 -4.112 1.00 0.00 H new ATOM 0 HA TYR A 35 0.016 -5.550 -2.011 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.528 -7.001 -2.625 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.120 -6.815 -0.930 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.807 -4.562 -3.927 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -3.314 -5.061 0.026 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.678 -2.265 -3.971 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.189 -2.765 -0.017 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.391 -0.531 -2.569 1.00 0.00 H new ATOM 495 N CYS A 36 1.180 -8.257 -2.056 1.00 0.00 N ATOM 496 CA CYS A 36 1.884 -9.352 -1.397 1.00 0.00 C ATOM 497 C CYS A 36 0.905 -10.406 -0.888 1.00 0.00 C ATOM 498 O CYS A 36 0.285 -10.239 0.162 1.00 0.00 O ATOM 499 CB CYS A 36 2.738 -8.824 -0.244 1.00 0.00 C ATOM 500 SG CYS A 36 4.450 -9.437 -0.256 1.00 0.00 S ATOM 0 H CYS A 36 1.524 -8.039 -2.991 1.00 0.00 H new ATOM 0 HA CYS A 36 2.538 -9.820 -2.133 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.752 -7.735 -0.284 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.269 -9.102 0.700 1.00 0.00 H new ATOM 505 N GLU A 37 0.771 -11.490 -1.644 1.00 0.00 N ATOM 506 CA GLU A 37 -0.134 -12.571 -1.275 1.00 0.00 C ATOM 507 C GLU A 37 0.013 -13.756 -2.227 1.00 0.00 C ATOM 508 O GLU A 37 -0.141 -14.910 -1.826 1.00 0.00 O ATOM 509 CB GLU A 37 -1.581 -12.070 -1.274 1.00 0.00 C ATOM 510 CG GLU A 37 -2.606 -13.162 -1.006 1.00 0.00 C ATOM 511 CD GLU A 37 -2.561 -13.667 0.423 1.00 0.00 C ATOM 512 OE1 GLU A 37 -1.451 -13.977 0.908 1.00 0.00 O ATOM 513 OE2 GLU A 37 -3.633 -13.751 1.058 1.00 0.00 O ATOM 0 H GLU A 37 1.278 -11.643 -2.516 1.00 0.00 H new ATOM 0 HA GLU A 37 0.127 -12.907 -0.271 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.686 -11.292 -0.518 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.797 -11.609 -2.238 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.604 -12.779 -1.221 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.431 -13.995 -1.687 1.00 0.00 H new ATOM 520 N ILE A 38 0.311 -13.466 -3.492 1.00 0.00 N ATOM 521 CA ILE A 38 0.476 -14.511 -4.496 1.00 0.00 C ATOM 522 C ILE A 38 1.925 -14.984 -4.559 1.00 0.00 C ATOM 523 O ILE A 38 2.515 -15.344 -3.541 1.00 0.00 O ATOM 524 CB ILE A 38 0.053 -14.019 -5.895 1.00 0.00 C ATOM 525 CG1 ILE A 38 -1.252 -13.226 -5.813 1.00 0.00 C ATOM 526 CG2 ILE A 38 -0.096 -15.197 -6.846 1.00 0.00 C ATOM 527 CD1 ILE A 38 -2.436 -14.052 -5.362 1.00 0.00 C ATOM 0 H ILE A 38 0.443 -12.518 -3.844 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.167 -15.340 -4.199 1.00 0.00 H new ATOM 0 HB ILE A 38 0.830 -13.359 -6.280 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.118 -12.392 -5.124 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.470 -12.799 -6.792 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.395 -14.835 -7.830 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.856 -15.722 -6.926 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.856 -15.879 -6.464 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.326 -13.424 -5.327 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.597 -14.871 -6.063 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.240 -14.458 -4.370 1.00 0.00 H new