USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 hydrogens (9 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 6 GME H2 : A 6 GME N : A 5 GLY C :(H bumps) USER MOD NoAdj-H: A 6 GME H : A 6 GME N : A 5 GLY C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.132 (180deg=-0.132) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0595) USER MOD Single : A 28 TYR OH : rot -40:sc= -0.249 USER MOD Single : A 30 ASN : amide:sc= -0.105 X(o=-0.11,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.691 8.630 -0.364 1.00 0.00 N ATOM 2 CA GLY A 1 5.838 9.686 -0.899 1.00 0.00 C ATOM 3 C GLY A 1 5.466 9.483 -2.364 1.00 0.00 C ATOM 4 O GLY A 1 5.084 10.429 -3.051 1.00 0.00 O ATOM 0 H2 GLY A 1 6.906 8.829 0.634 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.926 9.741 -0.305 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.347 10.644 -0.791 1.00 0.00 H new ATOM 8 N ILE A 2 5.572 8.248 -2.833 1.00 0.00 N ATOM 9 CA ILE A 2 5.253 7.897 -4.212 1.00 0.00 C ATOM 10 C ILE A 2 4.439 6.606 -4.217 1.00 0.00 C ATOM 11 O ILE A 2 4.756 5.680 -3.483 1.00 0.00 O ATOM 12 CB ILE A 2 6.545 7.699 -5.051 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.388 8.979 -5.050 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.214 7.282 -6.480 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.725 8.829 -5.746 1.00 0.00 C ATOM 0 H ILE A 2 5.882 7.458 -2.267 1.00 0.00 H new ATOM 0 HA ILE A 2 4.679 8.710 -4.658 1.00 0.00 H new ATOM 0 HB ILE A 2 7.124 6.899 -4.591 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.823 9.775 -5.535 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.558 9.291 -4.019 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.138 7.151 -7.044 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.661 6.343 -6.466 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.607 8.054 -6.953 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.265 9.775 -5.705 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.310 8.056 -5.248 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.564 8.548 -6.787 1.00 0.00 H new ATOM 27 N PRO A 3 3.369 6.519 -5.014 1.00 0.00 N ATOM 28 CA PRO A 3 2.534 5.317 -5.059 1.00 0.00 C ATOM 29 C PRO A 3 3.324 4.068 -5.447 1.00 0.00 C ATOM 30 O PRO A 3 4.228 4.131 -6.278 1.00 0.00 O ATOM 31 CB PRO A 3 1.487 5.630 -6.134 1.00 0.00 C ATOM 32 CG PRO A 3 1.497 7.116 -6.280 1.00 0.00 C ATOM 33 CD PRO A 3 2.880 7.574 -5.917 1.00 0.00 C ATOM 0 HA PRO A 3 2.106 5.097 -4.081 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.734 5.141 -7.077 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.501 5.271 -5.838 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.248 7.407 -7.301 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.754 7.574 -5.628 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.514 7.673 -6.798 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.864 8.547 -5.425 1.00 0.00 H new ATOM 41 N CYS A 4 2.976 2.935 -4.847 1.00 0.00 N ATOM 42 CA CYS A 4 3.668 1.684 -5.149 1.00 0.00 C ATOM 43 C CYS A 4 3.055 1.030 -6.382 1.00 0.00 C ATOM 44 O CYS A 4 3.770 0.539 -7.253 1.00 0.00 O ATOM 45 CB CYS A 4 3.606 0.717 -3.957 1.00 0.00 C ATOM 46 SG CYS A 4 4.552 1.266 -2.500 1.00 0.00 S ATOM 0 H CYS A 4 2.229 2.855 -4.157 1.00 0.00 H new ATOM 0 HA CYS A 4 4.715 1.915 -5.348 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.564 0.580 -3.669 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.980 -0.257 -4.273 1.00 0.00 H new ATOM 51 N GLY A 5 1.731 1.035 -6.460 1.00 0.00 N ATOM 52 CA GLY A 5 1.063 0.455 -7.605 1.00 0.00 C ATOM 53 C GLY A 5 -0.134 -0.367 -7.206 1.00 0.00 C ATOM 54 O GLY A 5 -1.180 -0.313 -7.846 1.00 0.00 O ATOM 0 H GLY A 5 1.111 1.429 -5.753 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.747 1.250 -8.281 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.765 -0.171 -8.155 1.00 0.00 H new HETATM 58 C GME A 6 -1.949 -1.237 -4.687 1.00 0.00 C HETATM 59 N GME A 6 0.024 -1.133 -6.143 1.00 0.00 N HETATM 60 O GME A 6 -1.514 -0.326 -3.973 1.00 0.00 O HETATM 61 CA GME A 6 -1.051 -1.979 -5.655 1.00 0.00 C HETATM 62 CB GME A 6 -0.507 -3.241 -4.990 1.00 0.00 C HETATM 63 CD GME A 6 1.060 -4.241 -3.279 1.00 0.00 C HETATM 64 CG GME A 6 0.468 -2.970 -3.855 1.00 0.00 C HETATM 65 CX GME A 6 -0.072 -6.182 -2.630 1.00 0.00 C HETATM 66 OE1 GME A 6 1.967 -4.135 -2.430 1.00 0.00 O HETATM 67 OE2 GME A 6 0.552 -5.502 -3.730 1.00 0.00 O HETATM 0 HA GME A 6 -1.643 -2.268 -6.523 1.00 0.00 H new HETATM 0 H3X GME A 6 0.661 -6.345 -1.840 1.00 0.00 H new HETATM 0 H2X GME A 6 -0.891 -5.575 -2.245 1.00 0.00 H new HETATM 0 H2G GME A 6 1.273 -2.330 -4.217 1.00 0.00 H new HETATM 0 H2B GME A 6 -1.343 -3.826 -4.606 1.00 0.00 H new HETATM 0 H1X GME A 6 -0.460 -7.142 -2.969 1.00 0.00 H new HETATM 0 H1G GME A 6 -0.044 -2.421 -3.064 1.00 0.00 H new HETATM 0 H1B GME A 6 -0.010 -3.852 -5.744 1.00 0.00 H new ATOM 77 N SER A 7 -3.198 -1.647 -4.667 1.00 0.00 N ATOM 78 CA SER A 7 -4.182 -1.059 -3.787 1.00 0.00 C ATOM 79 C SER A 7 -4.121 -1.726 -2.422 1.00 0.00 C ATOM 80 O SER A 7 -3.385 -2.692 -2.219 1.00 0.00 O ATOM 81 CB SER A 7 -5.580 -1.212 -4.378 1.00 0.00 C ATOM 82 OG SER A 7 -5.537 -1.174 -5.794 1.00 0.00 O ATOM 0 H SER A 7 -3.559 -2.395 -5.259 1.00 0.00 H new ATOM 0 HA SER A 7 -3.963 0.003 -3.676 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.017 -2.154 -4.049 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.225 -0.415 -4.008 1.00 0.00 H new ATOM 0 HG SER A 7 -6.444 -1.276 -6.152 1.00 0.00 H new ATOM 88 N CYS A 8 -4.897 -1.203 -1.504 1.00 0.00 N ATOM 89 CA CYS A 8 -4.957 -1.722 -0.149 1.00 0.00 C ATOM 90 C CYS A 8 -6.350 -1.454 0.413 1.00 0.00 C ATOM 91 O CYS A 8 -6.519 -0.822 1.453 1.00 0.00 O ATOM 92 CB CYS A 8 -3.860 -1.076 0.707 1.00 0.00 C ATOM 93 SG CYS A 8 -3.761 -1.695 2.419 1.00 0.00 S ATOM 0 H CYS A 8 -5.508 -0.404 -1.671 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.781 -2.798 -0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.898 -1.237 0.221 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.027 0.001 0.734 1.00 0.00 H new ATOM 98 N VAL A 9 -7.351 -1.911 -0.331 1.00 0.00 N ATOM 99 CA VAL A 9 -8.748 -1.715 0.034 1.00 0.00 C ATOM 100 C VAL A 9 -9.099 -2.468 1.314 1.00 0.00 C ATOM 101 O VAL A 9 -9.817 -1.952 2.172 1.00 0.00 O ATOM 102 CB VAL A 9 -9.690 -2.162 -1.107 1.00 0.00 C ATOM 103 CG1 VAL A 9 -11.129 -1.766 -0.814 1.00 0.00 C ATOM 104 CG2 VAL A 9 -9.235 -1.576 -2.435 1.00 0.00 C ATOM 0 H VAL A 9 -7.217 -2.426 -1.201 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.887 -0.648 0.208 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.646 -3.249 -1.174 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.770 -2.093 -1.633 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.455 -2.238 0.113 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.195 -0.683 -0.712 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.910 -1.901 -3.227 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.244 -0.488 -2.375 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.224 -1.918 -2.657 1.00 0.00 H new ATOM 114 N TRP A 10 -8.574 -3.679 1.429 1.00 0.00 N ATOM 115 CA TRP A 10 -8.804 -4.521 2.601 1.00 0.00 C ATOM 116 C TRP A 10 -7.524 -5.248 2.995 1.00 0.00 C ATOM 117 O TRP A 10 -7.111 -5.217 4.153 1.00 0.00 O ATOM 118 CB TRP A 10 -9.904 -5.565 2.336 1.00 0.00 C ATOM 119 CG TRP A 10 -11.296 -5.007 2.279 1.00 0.00 C ATOM 120 CD1 TRP A 10 -11.884 -4.367 1.228 1.00 0.00 C ATOM 121 CD2 TRP A 10 -12.272 -5.041 3.326 1.00 0.00 C ATOM 122 NE1 TRP A 10 -13.168 -4.002 1.555 1.00 0.00 N ATOM 123 CE2 TRP A 10 -13.430 -4.405 2.839 1.00 0.00 C ATOM 124 CE3 TRP A 10 -12.283 -5.549 4.629 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -14.583 -4.264 3.607 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -13.427 -5.408 5.390 1.00 0.00 C ATOM 127 CH2 TRP A 10 -14.564 -4.771 4.877 1.00 0.00 C ATOM 0 H TRP A 10 -7.980 -4.107 0.719 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.124 -3.866 3.411 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.690 -6.068 1.393 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.863 -6.323 3.118 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.410 -4.175 0.277 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.820 -3.511 0.942 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.412 -6.043 5.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.460 -3.772 3.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -13.445 -5.796 6.398 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -15.444 -4.678 5.497 1.00 0.00 H new ATOM 138 N ILE A 11 -6.907 -5.910 2.023 1.00 0.00 N ATOM 139 CA ILE A 11 -5.677 -6.653 2.265 1.00 0.00 C ATOM 140 C ILE A 11 -4.480 -5.711 2.339 1.00 0.00 C ATOM 141 O ILE A 11 -4.194 -4.984 1.385 1.00 0.00 O ATOM 142 CB ILE A 11 -5.434 -7.707 1.158 1.00 0.00 C ATOM 143 CG1 ILE A 11 -6.622 -8.669 1.064 1.00 0.00 C ATOM 144 CG2 ILE A 11 -4.143 -8.474 1.416 1.00 0.00 C ATOM 145 CD1 ILE A 11 -6.900 -9.432 2.343 1.00 0.00 C ATOM 0 H ILE A 11 -7.239 -5.947 1.059 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.789 -7.165 3.220 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.335 -7.186 0.206 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.513 -8.104 0.789 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.436 -9.382 0.261 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.992 -9.209 0.626 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.303 -7.779 1.430 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.208 -8.983 2.378 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.755 -10.091 2.195 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.026 -10.026 2.610 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.119 -8.728 3.146 1.00 0.00 H new ATOM 157 N PRO A 12 -3.767 -5.712 3.475 1.00 0.00 N ATOM 158 CA PRO A 12 -2.594 -4.861 3.674 1.00 0.00 C ATOM 159 C PRO A 12 -1.376 -5.376 2.909 1.00 0.00 C ATOM 160 O PRO A 12 -1.138 -6.583 2.832 1.00 0.00 O ATOM 161 CB PRO A 12 -2.359 -4.937 5.180 1.00 0.00 C ATOM 162 CG PRO A 12 -2.883 -6.274 5.572 1.00 0.00 C ATOM 163 CD PRO A 12 -4.048 -6.548 4.657 1.00 0.00 C ATOM 0 HA PRO A 12 -2.750 -3.846 3.307 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.301 -4.839 5.422 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.881 -4.137 5.704 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.115 -7.040 5.466 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.197 -6.279 6.616 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.112 -7.604 4.395 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.996 -6.278 5.123 1.00 0.00 H new ATOM 171 N CYS A 13 -0.610 -4.457 2.351 1.00 0.00 N ATOM 172 CA CYS A 13 0.580 -4.810 1.590 1.00 0.00 C ATOM 173 C CYS A 13 1.803 -4.927 2.488 1.00 0.00 C ATOM 174 O CYS A 13 2.770 -4.178 2.359 1.00 0.00 O ATOM 175 CB CYS A 13 0.824 -3.784 0.485 1.00 0.00 C ATOM 176 SG CYS A 13 0.466 -2.067 0.977 1.00 0.00 S ATOM 0 H CYS A 13 -0.790 -3.455 2.410 1.00 0.00 H new ATOM 0 HA CYS A 13 0.410 -5.786 1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.864 -3.850 0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.208 -4.040 -0.377 1.00 0.00 H new ATOM 181 N ILE A 14 1.756 -5.890 3.392 1.00 0.00 N ATOM 182 CA ILE A 14 2.861 -6.128 4.302 1.00 0.00 C ATOM 183 C ILE A 14 3.663 -7.334 3.830 1.00 0.00 C ATOM 184 O ILE A 14 4.725 -7.193 3.213 1.00 0.00 O ATOM 185 CB ILE A 14 2.373 -6.354 5.752 1.00 0.00 C ATOM 186 CG1 ILE A 14 1.480 -5.190 6.197 1.00 0.00 C ATOM 187 CG2 ILE A 14 3.560 -6.504 6.697 1.00 0.00 C ATOM 188 CD1 ILE A 14 0.862 -5.384 7.566 1.00 0.00 C ATOM 0 H ILE A 14 0.963 -6.520 3.515 1.00 0.00 H new ATOM 0 HA ILE A 14 3.493 -5.240 4.301 1.00 0.00 H new ATOM 0 HB ILE A 14 1.790 -7.274 5.783 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.069 -4.273 6.201 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.684 -5.054 5.465 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.198 -6.662 7.713 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.164 -7.358 6.390 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.167 -5.599 6.665 1.00 0.00 H new ATOM 0 HD11 ILE A 14 0.244 -4.520 7.812 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.245 -6.282 7.563 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.652 -5.489 8.310 1.00 0.00 H new ATOM 200 N SER A 15 3.127 -8.516 4.124 1.00 0.00 N ATOM 201 CA SER A 15 3.725 -9.808 3.746 1.00 0.00 C ATOM 202 C SER A 15 5.197 -9.938 4.167 1.00 0.00 C ATOM 203 O SER A 15 5.849 -10.929 3.841 1.00 0.00 O ATOM 204 CB SER A 15 3.596 -10.011 2.235 1.00 0.00 C ATOM 205 OG SER A 15 2.251 -9.826 1.814 1.00 0.00 O ATOM 0 H SER A 15 2.252 -8.612 4.639 1.00 0.00 H new ATOM 0 HA SER A 15 3.176 -10.582 4.282 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.245 -9.309 1.712 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.931 -11.013 1.968 1.00 0.00 H new ATOM 0 HG SER A 15 2.190 -9.958 0.845 1.00 0.00 H new ATOM 211 N SER A 16 5.707 -8.921 4.857 1.00 0.00 N ATOM 212 CA SER A 16 7.093 -8.879 5.297 1.00 0.00 C ATOM 213 C SER A 16 8.028 -8.893 4.088 1.00 0.00 C ATOM 214 O SER A 16 9.175 -9.327 4.183 1.00 0.00 O ATOM 215 CB SER A 16 7.395 -10.050 6.236 1.00 0.00 C ATOM 216 OG SER A 16 6.481 -10.074 7.323 1.00 0.00 O ATOM 0 H SER A 16 5.165 -8.100 5.126 1.00 0.00 H new ATOM 0 HA SER A 16 7.259 -7.954 5.850 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.336 -10.988 5.685 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.414 -9.966 6.614 1.00 0.00 H new ATOM 0 HG SER A 16 6.690 -10.830 7.910 1.00 0.00 H new ATOM 222 N ALA A 17 7.525 -8.406 2.947 1.00 0.00 N ATOM 223 CA ALA A 17 8.317 -8.370 1.718 1.00 0.00 C ATOM 224 C ALA A 17 7.652 -7.512 0.650 1.00 0.00 C ATOM 225 O ALA A 17 7.548 -7.908 -0.509 1.00 0.00 O ATOM 226 CB ALA A 17 8.554 -9.779 1.190 1.00 0.00 C ATOM 0 H ALA A 17 6.580 -8.035 2.852 1.00 0.00 H new ATOM 0 HA ALA A 17 9.279 -7.918 1.961 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.145 -9.730 0.275 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.091 -10.362 1.938 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.596 -10.254 0.978 1.00 0.00 H new ATOM 232 N ILE A 18 7.223 -6.327 1.044 1.00 0.00 N ATOM 233 CA ILE A 18 6.584 -5.394 0.121 1.00 0.00 C ATOM 234 C ILE A 18 7.233 -4.019 0.232 1.00 0.00 C ATOM 235 O ILE A 18 7.610 -3.412 -0.771 1.00 0.00 O ATOM 236 CB ILE A 18 5.064 -5.266 0.385 1.00 0.00 C ATOM 237 CG1 ILE A 18 4.346 -6.591 0.095 1.00 0.00 C ATOM 238 CG2 ILE A 18 4.466 -4.143 -0.453 1.00 0.00 C ATOM 239 CD1 ILE A 18 4.444 -7.041 -1.350 1.00 0.00 C ATOM 0 H ILE A 18 7.304 -5.983 2.001 1.00 0.00 H new ATOM 0 HA ILE A 18 6.720 -5.791 -0.885 1.00 0.00 H new ATOM 0 HB ILE A 18 4.923 -5.024 1.438 1.00 0.00 H new ATOM 0 HG12 ILE A 18 4.764 -7.367 0.736 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.294 -6.489 0.363 1.00 0.00 H new ATOM 0 HG21 ILE A 18 3.397 -4.069 -0.253 1.00 0.00 H new ATOM 0 HG22 ILE A 18 4.949 -3.200 -0.196 1.00 0.00 H new ATOM 0 HG23 ILE A 18 4.623 -4.355 -1.511 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.912 -7.984 -1.474 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.999 -6.285 -1.997 1.00 0.00 H new ATOM 0 HD13 ILE A 18 5.492 -7.177 -1.618 1.00 0.00 H new ATOM 251 N GLY A 19 7.376 -3.542 1.461 1.00 0.00 N ATOM 252 CA GLY A 19 7.992 -2.252 1.691 1.00 0.00 C ATOM 253 C GLY A 19 7.121 -1.092 1.250 1.00 0.00 C ATOM 254 O GLY A 19 7.599 -0.153 0.616 1.00 0.00 O ATOM 0 H GLY A 19 7.075 -4.028 2.305 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.217 -2.147 2.752 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.942 -2.209 1.158 1.00 0.00 H new ATOM 258 N CYS A 20 5.846 -1.145 1.599 1.00 0.00 N ATOM 259 CA CYS A 20 4.917 -0.083 1.252 1.00 0.00 C ATOM 260 C CYS A 20 3.974 0.191 2.408 1.00 0.00 C ATOM 261 O CYS A 20 3.678 -0.696 3.210 1.00 0.00 O ATOM 262 CB CYS A 20 4.107 -0.415 -0.003 1.00 0.00 C ATOM 263 SG CYS A 20 5.077 -0.452 -1.549 1.00 0.00 S ATOM 0 H CYS A 20 5.430 -1.915 2.124 1.00 0.00 H new ATOM 0 HA CYS A 20 5.511 0.807 1.042 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.631 -1.386 0.135 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.309 0.319 -0.108 1.00 0.00 H new ATOM 268 N SER A 21 3.514 1.422 2.488 1.00 0.00 N ATOM 269 CA SER A 21 2.606 1.837 3.540 1.00 0.00 C ATOM 270 C SER A 21 1.181 1.910 3.007 1.00 0.00 C ATOM 271 O SER A 21 0.932 2.515 1.963 1.00 0.00 O ATOM 272 CB SER A 21 3.032 3.200 4.084 1.00 0.00 C ATOM 273 OG SER A 21 4.405 3.201 4.429 1.00 0.00 O ATOM 0 H SER A 21 3.757 2.162 1.829 1.00 0.00 H new ATOM 0 HA SER A 21 2.640 1.104 4.346 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.840 3.970 3.337 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.433 3.450 4.960 1.00 0.00 H new ATOM 0 HG SER A 21 4.655 4.084 4.773 1.00 0.00 H new ATOM 279 N CYS A 22 0.255 1.300 3.728 1.00 0.00 N ATOM 280 CA CYS A 22 -1.143 1.307 3.334 1.00 0.00 C ATOM 281 C CYS A 22 -1.796 2.614 3.767 1.00 0.00 C ATOM 282 O CYS A 22 -1.692 3.012 4.930 1.00 0.00 O ATOM 283 CB CYS A 22 -1.869 0.112 3.959 1.00 0.00 C ATOM 284 SG CYS A 22 -3.637 -0.002 3.534 1.00 0.00 S ATOM 0 H CYS A 22 0.447 0.792 4.592 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.211 1.225 2.249 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.372 -0.805 3.643 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.772 0.170 5.043 1.00 0.00 H new ATOM 289 N LYS A 23 -2.449 3.288 2.832 1.00 0.00 N ATOM 290 CA LYS A 23 -3.103 4.554 3.119 1.00 0.00 C ATOM 291 C LYS A 23 -4.119 4.872 2.033 1.00 0.00 C ATOM 292 O LYS A 23 -3.831 4.720 0.854 1.00 0.00 O ATOM 293 CB LYS A 23 -2.063 5.676 3.218 1.00 0.00 C ATOM 294 CG LYS A 23 -2.633 7.013 3.661 1.00 0.00 C ATOM 295 CD LYS A 23 -1.534 8.042 3.871 1.00 0.00 C ATOM 296 CE LYS A 23 -0.575 7.616 4.972 1.00 0.00 C ATOM 297 NZ LYS A 23 0.527 8.598 5.163 1.00 0.00 N ATOM 0 H LYS A 23 -2.540 2.977 1.865 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.622 4.475 4.074 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.285 5.375 3.919 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.585 5.801 2.246 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.336 7.377 2.912 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.193 6.883 4.587 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.983 8.182 2.941 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.979 9.004 4.126 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.124 7.501 5.907 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.153 6.641 4.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.157 8.269 5.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.068 8.689 4.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.127 9.523 5.421 1.00 0.00 H new ATOM 311 N SER A 24 -5.307 5.301 2.443 1.00 0.00 N ATOM 312 CA SER A 24 -6.383 5.641 1.514 1.00 0.00 C ATOM 313 C SER A 24 -6.660 4.495 0.546 1.00 0.00 C ATOM 314 O SER A 24 -6.910 4.701 -0.641 1.00 0.00 O ATOM 315 CB SER A 24 -6.044 6.928 0.757 1.00 0.00 C ATOM 316 OG SER A 24 -5.729 7.976 1.660 1.00 0.00 O ATOM 0 H SER A 24 -5.553 5.423 3.425 1.00 0.00 H new ATOM 0 HA SER A 24 -7.292 5.809 2.092 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.200 6.751 0.090 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.888 7.221 0.133 1.00 0.00 H new ATOM 0 HG SER A 24 -5.514 8.788 1.156 1.00 0.00 H new ATOM 322 N LYS A 25 -6.620 3.289 1.093 1.00 0.00 N ATOM 323 CA LYS A 25 -6.864 2.058 0.341 1.00 0.00 C ATOM 324 C LYS A 25 -5.886 1.865 -0.822 1.00 0.00 C ATOM 325 O LYS A 25 -6.217 1.221 -1.820 1.00 0.00 O ATOM 326 CB LYS A 25 -8.311 2.017 -0.162 1.00 0.00 C ATOM 327 CG LYS A 25 -9.317 1.707 0.934 1.00 0.00 C ATOM 328 CD LYS A 25 -10.745 1.753 0.413 1.00 0.00 C ATOM 329 CE LYS A 25 -11.721 1.146 1.407 1.00 0.00 C ATOM 330 NZ LYS A 25 -11.611 1.766 2.756 1.00 0.00 N ATOM 0 H LYS A 25 -6.416 3.131 2.080 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.697 1.230 1.030 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.559 2.978 -0.613 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.395 1.265 -0.947 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.112 0.720 1.348 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.203 2.424 1.747 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.026 2.786 0.210 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.806 1.215 -0.533 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.738 1.268 1.035 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.537 0.075 1.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.401 1.445 3.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.711 1.485 3.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.644 2.802 2.666 1.00 0.00 H new ATOM 344 N VAL A 26 -4.674 2.387 -0.680 1.00 0.00 N ATOM 345 CA VAL A 26 -3.650 2.241 -1.705 1.00 0.00 C ATOM 346 C VAL A 26 -2.266 2.240 -1.054 1.00 0.00 C ATOM 347 O VAL A 26 -2.055 2.890 -0.032 1.00 0.00 O ATOM 348 CB VAL A 26 -3.752 3.352 -2.785 1.00 0.00 C ATOM 349 CG1 VAL A 26 -3.543 4.732 -2.186 1.00 0.00 C ATOM 350 CG2 VAL A 26 -2.769 3.103 -3.921 1.00 0.00 C ATOM 0 H VAL A 26 -4.376 2.917 0.139 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.809 1.289 -2.212 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.762 3.317 -3.194 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.621 5.485 -2.970 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.303 4.918 -1.427 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.554 4.785 -1.730 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.862 3.896 -4.663 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.753 3.092 -3.527 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.988 2.142 -4.387 1.00 0.00 H new ATOM 360 N CYS A 27 -1.339 1.479 -1.609 1.00 0.00 N ATOM 361 CA CYS A 27 -0.006 1.395 -1.032 1.00 0.00 C ATOM 362 C CYS A 27 0.919 2.455 -1.603 1.00 0.00 C ATOM 363 O CYS A 27 0.930 2.718 -2.811 1.00 0.00 O ATOM 364 CB CYS A 27 0.579 0.009 -1.239 1.00 0.00 C ATOM 365 SG CYS A 27 -0.508 -1.321 -0.637 1.00 0.00 S ATOM 0 H CYS A 27 -1.480 0.916 -2.448 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.098 1.580 0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.774 -0.142 -2.301 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.539 -0.054 -0.726 1.00 0.00 H new ATOM 370 N TYR A 28 1.689 3.060 -0.715 1.00 0.00 N ATOM 371 CA TYR A 28 2.626 4.115 -1.078 1.00 0.00 C ATOM 372 C TYR A 28 4.009 3.865 -0.510 1.00 0.00 C ATOM 373 O TYR A 28 4.177 3.133 0.464 1.00 0.00 O ATOM 374 CB TYR A 28 2.143 5.468 -0.574 1.00 0.00 C ATOM 375 CG TYR A 28 1.299 6.230 -1.558 1.00 0.00 C ATOM 376 CD1 TYR A 28 0.175 5.664 -2.135 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.638 7.525 -1.910 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.587 6.368 -3.038 1.00 0.00 C ATOM 379 CE2 TYR A 28 0.884 8.237 -2.810 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.232 7.655 -3.375 1.00 0.00 C ATOM 381 OH TYR A 28 -0.992 8.365 -4.276 1.00 0.00 O ATOM 0 H TYR A 28 1.684 2.835 0.280 1.00 0.00 H new ATOM 0 HA TYR A 28 2.681 4.115 -2.167 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.568 5.318 0.340 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.009 6.075 -0.310 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.108 4.655 -1.872 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.511 7.983 -1.469 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.461 5.913 -3.481 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.163 9.246 -3.074 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.275 7.773 -5.004 1.00 0.00 H new ATOM 391 N ARG A 29 4.992 4.493 -1.127 1.00 0.00 N ATOM 392 CA ARG A 29 6.371 4.372 -0.706 1.00 0.00 C ATOM 393 C ARG A 29 7.133 5.630 -1.031 1.00 0.00 C ATOM 394 O ARG A 29 7.074 6.142 -2.139 1.00 0.00 O ATOM 395 CB ARG A 29 7.030 3.218 -1.402 1.00 0.00 C ATOM 396 CG ARG A 29 8.423 2.882 -0.891 1.00 0.00 C ATOM 397 CD ARG A 29 9.137 1.926 -1.834 1.00 0.00 C ATOM 398 NE ARG A 29 8.516 0.604 -1.860 1.00 0.00 N ATOM 399 CZ ARG A 29 8.770 -0.321 -2.787 1.00 0.00 C ATOM 400 NH1 ARG A 29 9.581 -0.042 -3.802 1.00 0.00 N ATOM 401 NH2 ARG A 29 8.210 -1.522 -2.702 1.00 0.00 N ATOM 0 H ARG A 29 4.855 5.101 -1.934 1.00 0.00 H new ATOM 0 HA ARG A 29 6.380 4.206 0.371 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.396 2.337 -1.297 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.092 3.441 -2.467 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.006 3.797 -0.786 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.352 2.434 0.100 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.137 2.345 -2.840 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.179 1.829 -1.529 1.00 0.00 H new ATOM 0 HE ARG A 29 7.848 0.374 -1.125 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.010 0.881 -3.873 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.774 -0.750 -4.510 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.584 -1.739 -1.927 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.406 -2.227 -3.412 1.00 0.00 H new ATOM 415 N ASN A 30 7.853 6.084 -0.045 1.00 0.00 N ATOM 416 CA ASN A 30 8.686 7.292 -0.136 1.00 0.00 C ATOM 417 C ASN A 30 7.925 8.442 -0.802 1.00 0.00 C ATOM 418 O ASN A 30 8.441 9.130 -1.681 1.00 0.00 O ATOM 419 CB ASN A 30 9.989 6.998 -0.890 1.00 0.00 C ATOM 420 CG ASN A 30 11.033 8.085 -0.700 1.00 0.00 C ATOM 421 OD1 ASN A 30 11.480 8.340 0.415 1.00 0.00 O ATOM 422 ND2 ASN A 30 11.422 8.732 -1.787 1.00 0.00 N ATOM 0 H ASN A 30 7.892 5.631 0.868 1.00 0.00 H new ATOM 0 HA ASN A 30 8.937 7.600 0.879 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.395 6.046 -0.548 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.773 6.889 -1.953 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.119 9.474 -1.717 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.025 8.489 -2.695 1.00 0.00 H new TER 429 ASN A 30