USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 315 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 Single : A 2 THR OG1 : rot -86:sc= 0.441 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -6.37! C(o=-6.4!,f=-4.9!) USER MOD Single : A 14 ASN : amide:sc=-0.00778 K(o=-0.0078,f=-1.9!) USER MOD Single : A 21 THR OG1 : rot 144:sc= 0.134 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -104:sc= -0.722! USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.675 -1.842 3.674 1.00 0.00 N ATOM 2 C THR A 1 -5.345 -2.360 2.998 1.00 0.00 C ATOM 3 O THR A 1 -5.591 -2.492 1.816 1.00 0.00 O ATOM 4 CB THR A 1 -6.832 -4.036 4.155 1.00 0.00 C ATOM 5 OG1 THR A 1 -7.651 -4.225 5.300 1.00 0.00 O ATOM 6 CG2 THR A 1 -5.581 -4.908 4.269 1.00 0.00 C ATOM 16 N THR A 2 -4.152 -2.034 3.409 1.00 0.00 N ATOM 17 CA THR A 2 -3.053 -1.812 2.423 1.00 0.00 C ATOM 18 C THR A 2 -2.187 -3.071 2.294 1.00 0.00 C ATOM 19 O THR A 2 -1.955 -3.780 3.254 1.00 0.00 O ATOM 20 CB THR A 2 -2.246 -0.647 3.008 1.00 0.00 C ATOM 21 OG1 THR A 2 -2.873 0.580 2.664 1.00 0.00 O ATOM 22 CG2 THR A 2 -0.820 -0.663 2.452 1.00 0.00 C ATOM 0 H THR A 2 -3.888 -1.911 4.387 1.00 0.00 H new ATOM 0 HA THR A 2 -3.424 -1.593 1.422 1.00 0.00 H new ATOM 0 HB THR A 2 -2.206 -0.750 4.092 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.562 0.870 1.781 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.256 0.169 2.874 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.336 -1.603 2.719 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.852 -0.566 1.367 1.00 0.00 H new ATOM 30 N CYS A 3 -1.705 -3.351 1.112 1.00 0.00 N ATOM 31 CA CYS A 3 -0.851 -4.561 0.920 1.00 0.00 C ATOM 32 C CYS A 3 0.223 -4.285 -0.137 1.00 0.00 C ATOM 33 O CYS A 3 -0.077 -4.064 -1.293 1.00 0.00 O ATOM 34 CB CYS A 3 -1.814 -5.645 0.437 1.00 0.00 C ATOM 35 SG CYS A 3 -2.457 -6.558 1.860 1.00 0.00 S ATOM 0 H CYS A 3 -1.865 -2.795 0.272 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.330 -4.853 1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.635 -5.195 -0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.301 -6.325 -0.243 1.00 0.00 H new ATOM 40 N CYS A 4 1.474 -4.289 0.246 1.00 0.00 N ATOM 41 CA CYS A 4 2.554 -4.020 -0.746 1.00 0.00 C ATOM 42 C CYS A 4 3.303 -5.310 -1.095 1.00 0.00 C ATOM 43 O CYS A 4 3.278 -6.269 -0.350 1.00 0.00 O ATOM 44 CB CYS A 4 3.488 -3.023 -0.060 1.00 0.00 C ATOM 45 SG CYS A 4 2.964 -1.333 -0.449 1.00 0.00 S ATOM 0 H CYS A 4 1.792 -4.466 1.199 1.00 0.00 H new ATOM 0 HA CYS A 4 2.157 -3.629 -1.683 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.475 -3.180 1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.514 -3.182 -0.392 1.00 0.00 H new ATOM 50 N PRO A 5 3.941 -5.282 -2.234 1.00 0.00 N ATOM 51 CA PRO A 5 4.706 -6.457 -2.718 1.00 0.00 C ATOM 52 C PRO A 5 6.037 -6.597 -1.971 1.00 0.00 C ATOM 53 O PRO A 5 6.619 -7.662 -1.926 1.00 0.00 O ATOM 54 CB PRO A 5 4.945 -6.143 -4.191 1.00 0.00 C ATOM 55 CG PRO A 5 4.881 -4.651 -4.293 1.00 0.00 C ATOM 56 CD PRO A 5 4.003 -4.156 -3.172 1.00 0.00 C ATOM 0 HA PRO A 5 4.178 -7.397 -2.560 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.914 -6.518 -4.521 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.190 -6.613 -4.821 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.879 -4.219 -4.218 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.475 -4.350 -5.259 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.424 -3.268 -2.700 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.011 -3.885 -3.534 1.00 0.00 H new ATOM 64 N SER A 6 6.529 -5.538 -1.392 1.00 0.00 N ATOM 65 CA SER A 6 7.826 -5.634 -0.662 1.00 0.00 C ATOM 66 C SER A 6 7.783 -4.802 0.621 1.00 0.00 C ATOM 67 O SER A 6 6.850 -4.063 0.865 1.00 0.00 O ATOM 68 CB SER A 6 8.866 -5.069 -1.628 1.00 0.00 C ATOM 69 OG SER A 6 8.344 -3.905 -2.254 1.00 0.00 O ATOM 0 H SER A 6 6.094 -4.616 -1.391 1.00 0.00 H new ATOM 0 HA SER A 6 8.053 -6.658 -0.366 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.783 -4.827 -1.091 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.124 -5.815 -2.380 1.00 0.00 H new ATOM 0 HG SER A 6 9.010 -3.540 -2.873 1.00 0.00 H new ATOM 75 N ILE A 7 8.791 -4.916 1.443 1.00 0.00 N ATOM 76 CA ILE A 7 8.813 -4.133 2.710 1.00 0.00 C ATOM 77 C ILE A 7 9.017 -2.646 2.404 1.00 0.00 C ATOM 78 O ILE A 7 8.523 -1.785 3.105 1.00 0.00 O ATOM 79 CB ILE A 7 10.002 -4.688 3.494 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.823 -6.196 3.691 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.077 -4.004 4.860 1.00 0.00 C ATOM 82 CD1 ILE A 7 11.095 -6.785 4.302 1.00 0.00 C ATOM 0 H ILE A 7 9.600 -5.518 1.291 1.00 0.00 H new ATOM 0 HA ILE A 7 7.881 -4.218 3.269 1.00 0.00 H new ATOM 0 HB ILE A 7 10.922 -4.498 2.941 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.971 -6.390 4.342 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.610 -6.676 2.736 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.925 -4.400 5.419 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.202 -2.930 4.723 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.157 -4.194 5.413 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.968 -7.858 4.442 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.937 -6.604 3.634 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.288 -6.313 5.266 1.00 0.00 H new ATOM 94 N VAL A 8 9.738 -2.339 1.359 1.00 0.00 N ATOM 95 CA VAL A 8 9.971 -0.910 1.004 1.00 0.00 C ATOM 96 C VAL A 8 8.674 -0.276 0.497 1.00 0.00 C ATOM 97 O VAL A 8 8.337 0.838 0.846 1.00 0.00 O ATOM 98 CB VAL A 8 11.019 -0.948 -0.109 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.291 0.472 -0.607 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.314 -1.553 0.437 1.00 0.00 C ATOM 0 H VAL A 8 10.176 -3.017 0.736 1.00 0.00 H new ATOM 0 HA VAL A 8 10.302 -0.318 1.857 1.00 0.00 H new ATOM 0 HB VAL A 8 10.650 -1.556 -0.935 1.00 0.00 H new ATOM 0 HG11 VAL A 8 12.038 0.443 -1.400 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.368 0.905 -0.994 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.661 1.082 0.217 1.00 0.00 H new ATOM 0 HG21 VAL A 8 13.064 -1.582 -0.354 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.681 -0.943 1.263 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.121 -2.566 0.791 1.00 0.00 H new ATOM 110 N ALA A 9 7.942 -0.979 -0.324 1.00 0.00 N ATOM 111 CA ALA A 9 6.666 -0.419 -0.853 1.00 0.00 C ATOM 112 C ALA A 9 5.669 -0.205 0.289 1.00 0.00 C ATOM 113 O ALA A 9 4.892 0.729 0.283 1.00 0.00 O ATOM 114 CB ALA A 9 6.147 -1.475 -1.828 1.00 0.00 C ATOM 0 H ALA A 9 8.173 -1.917 -0.651 1.00 0.00 H new ATOM 0 HA ALA A 9 6.807 0.548 -1.336 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.206 -1.138 -2.263 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.879 -1.629 -2.621 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.985 -2.413 -1.297 1.00 0.00 H new ATOM 120 N ARG A 10 5.688 -1.064 1.271 1.00 0.00 N ATOM 121 CA ARG A 10 4.751 -0.916 2.414 1.00 0.00 C ATOM 122 C ARG A 10 5.122 0.337 3.214 1.00 0.00 C ATOM 123 O ARG A 10 4.271 1.106 3.613 1.00 0.00 O ATOM 124 CB ARG A 10 4.955 -2.218 3.201 1.00 0.00 C ATOM 125 CG ARG A 10 4.833 -2.007 4.714 1.00 0.00 C ATOM 126 CD ARG A 10 5.793 -2.970 5.409 1.00 0.00 C ATOM 127 NE ARG A 10 4.983 -4.188 5.686 1.00 0.00 N ATOM 128 CZ ARG A 10 4.465 -4.375 6.869 1.00 0.00 C ATOM 129 NH1 ARG A 10 3.652 -3.487 7.371 1.00 0.00 N ATOM 130 NH2 ARG A 10 4.760 -5.448 7.549 1.00 0.00 N ATOM 0 H ARG A 10 6.317 -1.865 1.329 1.00 0.00 H new ATOM 0 HA ARG A 10 3.705 -0.781 2.138 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.219 -2.954 2.878 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.938 -2.629 2.972 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.074 -0.976 4.975 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.809 -2.188 5.042 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.649 -3.201 4.774 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.186 -2.539 6.330 1.00 0.00 H new ATOM 0 HE ARG A 10 4.833 -4.878 4.950 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.422 -2.648 6.839 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.246 -3.632 8.296 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.396 -6.142 7.156 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.355 -5.593 8.474 1.00 0.00 H new ATOM 144 N SER A 11 6.388 0.551 3.439 1.00 0.00 N ATOM 145 CA SER A 11 6.819 1.758 4.198 1.00 0.00 C ATOM 146 C SER A 11 6.437 3.022 3.421 1.00 0.00 C ATOM 147 O SER A 11 5.903 3.965 3.971 1.00 0.00 O ATOM 148 CB SER A 11 8.339 1.634 4.307 1.00 0.00 C ATOM 149 OG SER A 11 8.715 1.661 5.678 1.00 0.00 O ATOM 0 H SER A 11 7.145 -0.059 3.129 1.00 0.00 H new ATOM 0 HA SER A 11 6.347 1.827 5.178 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.674 0.706 3.844 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.822 2.450 3.769 1.00 0.00 H new ATOM 0 HG SER A 11 9.689 1.580 5.752 1.00 0.00 H new ATOM 155 N ASN A 12 6.700 3.043 2.143 1.00 0.00 N ATOM 156 CA ASN A 12 6.344 4.239 1.325 1.00 0.00 C ATOM 157 C ASN A 12 4.823 4.392 1.277 1.00 0.00 C ATOM 158 O ASN A 12 4.279 5.432 1.594 1.00 0.00 O ATOM 159 CB ASN A 12 6.901 3.949 -0.069 1.00 0.00 C ATOM 160 CG ASN A 12 8.322 3.391 0.053 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.983 3.594 1.052 1.00 0.00 O ATOM 162 ND2 ASN A 12 8.821 2.688 -0.928 1.00 0.00 N ATOM 0 H ASN A 12 7.146 2.284 1.629 1.00 0.00 H new ATOM 0 HA ASN A 12 6.750 5.164 1.735 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.261 3.234 -0.586 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.907 4.861 -0.666 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.765 2.310 -0.855 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.266 2.517 -1.767 1.00 0.00 H new ATOM 169 N PHE A 13 4.133 3.355 0.893 1.00 0.00 N ATOM 170 CA PHE A 13 2.644 3.417 0.833 1.00 0.00 C ATOM 171 C PHE A 13 2.097 4.090 2.098 1.00 0.00 C ATOM 172 O PHE A 13 1.276 4.989 2.040 1.00 0.00 O ATOM 173 CB PHE A 13 2.215 1.949 0.770 1.00 0.00 C ATOM 174 CG PHE A 13 0.771 1.829 0.334 1.00 0.00 C ATOM 175 CD1 PHE A 13 -0.006 2.974 0.115 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.211 0.560 0.150 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.340 2.844 -0.289 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.122 0.432 -0.254 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.898 1.574 -0.473 1.00 0.00 C ATOM 0 H PHE A 13 4.538 2.461 0.616 1.00 0.00 H new ATOM 0 HA PHE A 13 2.273 3.994 -0.014 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.856 1.408 0.074 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.344 1.486 1.748 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.423 3.955 0.258 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.809 -0.323 0.320 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.940 3.726 -0.459 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.552 -0.549 -0.397 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.928 1.476 -0.784 1.00 0.00 H new ATOM 189 N ASN A 14 2.557 3.663 3.241 1.00 0.00 N ATOM 190 CA ASN A 14 2.079 4.267 4.517 1.00 0.00 C ATOM 191 C ASN A 14 2.708 5.647 4.699 1.00 0.00 C ATOM 192 O ASN A 14 2.284 6.439 5.517 1.00 0.00 O ATOM 193 CB ASN A 14 2.563 3.304 5.603 1.00 0.00 C ATOM 194 CG ASN A 14 1.679 2.056 5.608 1.00 0.00 C ATOM 195 OD1 ASN A 14 0.679 2.001 4.919 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.009 1.043 6.362 1.00 0.00 N ATOM 0 H ASN A 14 3.246 2.919 3.347 1.00 0.00 H new ATOM 0 HA ASN A 14 0.998 4.402 4.545 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.601 3.027 5.422 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.529 3.791 6.578 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.428 0.205 6.373 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.848 1.089 6.940 1.00 0.00 H new ATOM 203 N VAL A 15 3.721 5.935 3.934 1.00 0.00 N ATOM 204 CA VAL A 15 4.397 7.254 4.037 1.00 0.00 C ATOM 205 C VAL A 15 3.651 8.291 3.186 1.00 0.00 C ATOM 206 O VAL A 15 3.777 9.483 3.384 1.00 0.00 O ATOM 207 CB VAL A 15 5.817 6.978 3.509 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.150 7.862 2.303 1.00 0.00 C ATOM 209 CG2 VAL A 15 6.820 7.248 4.625 1.00 0.00 C ATOM 0 H VAL A 15 4.113 5.305 3.234 1.00 0.00 H new ATOM 0 HA VAL A 15 4.417 7.663 5.047 1.00 0.00 H new ATOM 0 HB VAL A 15 5.869 5.938 3.188 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.160 7.640 1.957 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.440 7.665 1.500 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.088 8.911 2.593 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.829 7.055 4.261 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.741 8.288 4.942 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.608 6.594 5.471 1.00 0.00 H new ATOM 219 N CYS A 16 2.886 7.836 2.236 1.00 0.00 N ATOM 220 CA CYS A 16 2.137 8.781 1.358 1.00 0.00 C ATOM 221 C CYS A 16 0.729 9.035 1.916 1.00 0.00 C ATOM 222 O CYS A 16 0.111 10.040 1.623 1.00 0.00 O ATOM 223 CB CYS A 16 2.078 8.078 0.001 1.00 0.00 C ATOM 224 SG CYS A 16 0.789 8.823 -1.023 1.00 0.00 S ATOM 0 H CYS A 16 2.745 6.848 2.027 1.00 0.00 H new ATOM 0 HA CYS A 16 2.615 9.758 1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.043 8.155 -0.500 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.875 7.016 0.140 1.00 0.00 H new ATOM 229 N ARG A 17 0.220 8.140 2.721 1.00 0.00 N ATOM 230 CA ARG A 17 -1.140 8.344 3.301 1.00 0.00 C ATOM 231 C ARG A 17 -1.035 9.197 4.570 1.00 0.00 C ATOM 232 O ARG A 17 -2.017 9.479 5.229 1.00 0.00 O ATOM 233 CB ARG A 17 -1.635 6.940 3.649 1.00 0.00 C ATOM 234 CG ARG A 17 -2.777 6.547 2.710 1.00 0.00 C ATOM 235 CD ARG A 17 -3.148 5.082 2.948 1.00 0.00 C ATOM 236 NE ARG A 17 -4.369 5.127 3.803 1.00 0.00 N ATOM 237 CZ ARG A 17 -4.558 4.215 4.718 1.00 0.00 C ATOM 238 NH1 ARG A 17 -4.632 2.956 4.380 1.00 0.00 N ATOM 239 NH2 ARG A 17 -4.675 4.563 5.971 1.00 0.00 N ATOM 0 H ARG A 17 0.687 7.277 3.002 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.815 8.857 2.615 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.818 6.224 3.562 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.976 6.911 4.684 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.643 7.186 2.885 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.477 6.694 1.673 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.343 4.567 2.008 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.339 4.545 3.443 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.056 5.870 3.673 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.542 2.685 3.401 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.780 2.244 5.095 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.619 5.547 6.234 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.823 3.851 6.686 1.00 0.00 H new ATOM 253 N LEU A 18 0.156 9.599 4.918 1.00 0.00 N ATOM 254 CA LEU A 18 0.358 10.422 6.137 1.00 0.00 C ATOM 255 C LEU A 18 -0.257 11.820 5.983 1.00 0.00 C ATOM 256 O LEU A 18 -0.950 12.284 6.867 1.00 0.00 O ATOM 257 CB LEU A 18 1.874 10.513 6.264 1.00 0.00 C ATOM 258 CG LEU A 18 2.318 9.893 7.588 1.00 0.00 C ATOM 259 CD1 LEU A 18 3.816 10.130 7.786 1.00 0.00 C ATOM 260 CD2 LEU A 18 1.542 10.535 8.739 1.00 0.00 C ATOM 0 H LEU A 18 1.009 9.387 4.400 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.121 9.987 7.014 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.350 9.995 5.431 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.191 11.555 6.215 1.00 0.00 H new ATOM 0 HG LEU A 18 2.120 8.821 7.571 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.133 9.688 8.731 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.369 9.670 6.967 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.016 11.201 7.802 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.859 10.092 9.683 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.738 11.607 8.757 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.475 10.364 8.598 1.00 0.00 H new ATOM 272 N PRO A 19 0.024 12.460 4.874 1.00 0.00 N ATOM 273 CA PRO A 19 -0.507 13.826 4.637 1.00 0.00 C ATOM 274 C PRO A 19 -2.021 13.791 4.418 1.00 0.00 C ATOM 275 O PRO A 19 -2.695 14.796 4.530 1.00 0.00 O ATOM 276 CB PRO A 19 0.228 14.289 3.381 1.00 0.00 C ATOM 277 CG PRO A 19 0.626 13.030 2.682 1.00 0.00 C ATOM 278 CD PRO A 19 0.843 11.988 3.748 1.00 0.00 C ATOM 0 HA PRO A 19 -0.349 14.497 5.482 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.415 14.904 2.751 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.099 14.893 3.633 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.150 12.714 1.985 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.535 13.182 2.100 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.528 11.000 3.411 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.895 11.911 4.023 1.00 0.00 H new ATOM 286 N GLY A 20 -2.565 12.646 4.113 1.00 0.00 N ATOM 287 CA GLY A 20 -4.036 12.561 3.898 1.00 0.00 C ATOM 288 C GLY A 20 -4.317 12.016 2.501 1.00 0.00 C ATOM 289 O GLY A 20 -5.393 12.186 1.962 1.00 0.00 O ATOM 0 H GLY A 20 -2.057 11.768 4.004 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.487 11.913 4.650 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.488 13.546 4.013 1.00 0.00 H new ATOM 293 N THR A 21 -3.359 11.362 1.910 1.00 0.00 N ATOM 294 CA THR A 21 -3.555 10.807 0.567 1.00 0.00 C ATOM 295 C THR A 21 -4.383 9.536 0.638 1.00 0.00 C ATOM 296 O THR A 21 -4.261 8.755 1.561 1.00 0.00 O ATOM 297 CB THR A 21 -2.155 10.456 0.085 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.263 11.518 0.394 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.178 10.219 -1.423 1.00 0.00 C ATOM 0 H THR A 21 -2.439 11.192 2.316 1.00 0.00 H new ATOM 0 HA THR A 21 -4.072 11.507 -0.089 1.00 0.00 H new ATOM 0 HB THR A 21 -1.816 9.549 0.585 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.389 11.150 0.640 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.175 9.968 -1.767 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.857 9.397 -1.652 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.519 11.123 -1.928 1.00 0.00 H new ATOM 307 N PRO A 22 -5.163 9.360 -0.369 1.00 0.00 N ATOM 308 CA PRO A 22 -5.991 8.158 -0.481 1.00 0.00 C ATOM 309 C PRO A 22 -5.098 6.996 -0.887 1.00 0.00 C ATOM 310 O PRO A 22 -4.436 7.034 -1.904 1.00 0.00 O ATOM 311 CB PRO A 22 -6.991 8.505 -1.574 1.00 0.00 C ATOM 312 CG PRO A 22 -6.325 9.572 -2.390 1.00 0.00 C ATOM 313 CD PRO A 22 -5.336 10.270 -1.487 1.00 0.00 C ATOM 0 HA PRO A 22 -6.494 7.869 0.442 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.227 7.633 -2.183 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.930 8.861 -1.150 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.819 9.138 -3.252 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.061 10.278 -2.774 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.392 10.454 -1.999 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.714 11.238 -1.157 1.00 0.00 H new ATOM 321 N GLU A 23 -5.058 5.984 -0.077 1.00 0.00 N ATOM 322 CA GLU A 23 -4.194 4.801 -0.371 1.00 0.00 C ATOM 323 C GLU A 23 -4.143 4.511 -1.877 1.00 0.00 C ATOM 324 O GLU A 23 -3.180 3.965 -2.376 1.00 0.00 O ATOM 325 CB GLU A 23 -4.846 3.637 0.377 1.00 0.00 C ATOM 326 CG GLU A 23 -6.192 3.296 -0.266 1.00 0.00 C ATOM 327 CD GLU A 23 -7.257 4.280 0.224 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.953 5.056 1.115 1.00 0.00 O ATOM 329 OE2 GLU A 23 -8.357 4.239 -0.300 1.00 0.00 O ATOM 0 H GLU A 23 -5.592 5.919 0.790 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.164 4.969 -0.057 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.191 2.766 0.355 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.990 3.901 1.425 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.110 3.343 -1.352 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.480 2.276 -0.012 1.00 0.00 H new ATOM 336 N ALA A 24 -5.161 4.879 -2.608 1.00 0.00 N ATOM 337 CA ALA A 24 -5.148 4.628 -4.074 1.00 0.00 C ATOM 338 C ALA A 24 -3.953 5.343 -4.712 1.00 0.00 C ATOM 339 O ALA A 24 -3.165 4.745 -5.420 1.00 0.00 O ATOM 340 CB ALA A 24 -6.467 5.209 -4.588 1.00 0.00 C ATOM 0 H ALA A 24 -5.998 5.341 -2.253 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.054 3.570 -4.317 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.533 5.063 -5.666 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.301 4.704 -4.101 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.507 6.275 -4.363 1.00 0.00 H new ATOM 346 N LEU A 25 -3.801 6.617 -4.459 1.00 0.00 N ATOM 347 CA LEU A 25 -2.647 7.348 -5.049 1.00 0.00 C ATOM 348 C LEU A 25 -1.336 6.775 -4.501 1.00 0.00 C ATOM 349 O LEU A 25 -0.382 6.567 -5.229 1.00 0.00 O ATOM 350 CB LEU A 25 -2.837 8.798 -4.605 1.00 0.00 C ATOM 351 CG LEU A 25 -2.670 9.728 -5.808 1.00 0.00 C ATOM 352 CD1 LEU A 25 -3.884 10.655 -5.908 1.00 0.00 C ATOM 353 CD2 LEU A 25 -1.401 10.566 -5.631 1.00 0.00 C ATOM 0 H LEU A 25 -4.422 7.177 -3.874 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.601 7.261 -6.135 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.826 8.928 -4.166 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.110 9.051 -3.833 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.590 9.135 -6.719 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.766 11.318 -6.765 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.788 10.059 -6.033 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.964 11.249 -4.998 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.281 11.229 -6.488 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.481 11.160 -4.721 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.536 9.906 -5.559 1.00 0.00 H new ATOM 365 N CYS A 26 -1.284 6.511 -3.223 1.00 0.00 N ATOM 366 CA CYS A 26 -0.040 5.948 -2.628 1.00 0.00 C ATOM 367 C CYS A 26 0.164 4.507 -3.092 1.00 0.00 C ATOM 368 O CYS A 26 1.246 3.965 -2.995 1.00 0.00 O ATOM 369 CB CYS A 26 -0.257 6.005 -1.118 1.00 0.00 C ATOM 370 SG CYS A 26 -0.823 7.661 -0.669 1.00 0.00 S ATOM 0 H CYS A 26 -2.050 6.661 -2.566 1.00 0.00 H new ATOM 0 HA CYS A 26 0.848 6.504 -2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.993 5.260 -0.815 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.670 5.769 -0.595 1.00 0.00 H new ATOM 375 N ALA A 27 -0.859 3.887 -3.613 1.00 0.00 N ATOM 376 CA ALA A 27 -0.705 2.487 -4.102 1.00 0.00 C ATOM 377 C ALA A 27 -0.343 2.509 -5.582 1.00 0.00 C ATOM 378 O ALA A 27 -0.020 1.502 -6.179 1.00 0.00 O ATOM 379 CB ALA A 27 -2.061 1.819 -3.876 1.00 0.00 C ATOM 0 H ALA A 27 -1.791 4.287 -3.721 1.00 0.00 H new ATOM 0 HA ALA A 27 0.085 1.945 -3.582 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.018 0.784 -4.215 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.306 1.843 -2.814 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.828 2.353 -4.438 1.00 0.00 H new ATOM 385 N THR A 28 -0.380 3.666 -6.158 1.00 0.00 N ATOM 386 CA THR A 28 -0.026 3.813 -7.594 1.00 0.00 C ATOM 387 C THR A 28 1.487 4.038 -7.709 1.00 0.00 C ATOM 388 O THR A 28 2.126 3.592 -8.641 1.00 0.00 O ATOM 389 CB THR A 28 -0.836 5.037 -8.061 1.00 0.00 C ATOM 390 OG1 THR A 28 -1.965 4.593 -8.797 1.00 0.00 O ATOM 391 CG2 THR A 28 0.014 5.955 -8.944 1.00 0.00 C ATOM 0 H THR A 28 -0.644 4.534 -5.691 1.00 0.00 H new ATOM 0 HA THR A 28 -0.256 2.939 -8.204 1.00 0.00 H new ATOM 0 HB THR A 28 -1.152 5.600 -7.183 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.486 5.367 -9.096 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.583 6.811 -9.260 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.879 6.304 -8.380 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.352 5.405 -9.822 1.00 0.00 H new ATOM 399 N TYR A 29 2.061 4.721 -6.754 1.00 0.00 N ATOM 400 CA TYR A 29 3.532 4.969 -6.790 1.00 0.00 C ATOM 401 C TYR A 29 4.272 3.760 -6.210 1.00 0.00 C ATOM 402 O TYR A 29 5.307 3.357 -6.702 1.00 0.00 O ATOM 403 CB TYR A 29 3.739 6.207 -5.911 1.00 0.00 C ATOM 404 CG TYR A 29 5.178 6.280 -5.451 1.00 0.00 C ATOM 405 CD1 TYR A 29 6.220 6.060 -6.360 1.00 0.00 C ATOM 406 CD2 TYR A 29 5.468 6.569 -4.111 1.00 0.00 C ATOM 407 CE1 TYR A 29 7.551 6.130 -5.929 1.00 0.00 C ATOM 408 CE2 TYR A 29 6.799 6.638 -3.681 1.00 0.00 C ATOM 409 CZ TYR A 29 7.840 6.418 -4.590 1.00 0.00 C ATOM 410 OH TYR A 29 9.152 6.486 -4.166 1.00 0.00 O ATOM 0 H TYR A 29 1.574 5.118 -5.950 1.00 0.00 H new ATOM 0 HA TYR A 29 3.912 5.122 -7.800 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.481 7.107 -6.469 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.074 6.166 -5.048 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.998 5.836 -7.393 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.665 6.739 -3.409 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.355 5.962 -6.630 1.00 0.00 H new ATOM 0 HE2 TYR A 29 7.022 6.861 -2.648 1.00 0.00 H new ATOM 0 HH TYR A 29 9.176 6.696 -3.209 1.00 0.00 H new ATOM 420 N THR A 30 3.745 3.183 -5.165 1.00 0.00 N ATOM 421 CA THR A 30 4.388 2.015 -4.538 1.00 0.00 C ATOM 422 C THR A 30 4.160 0.761 -5.385 1.00 0.00 C ATOM 423 O THR A 30 4.934 -0.175 -5.348 1.00 0.00 O ATOM 424 CB THR A 30 3.648 1.905 -3.216 1.00 0.00 C ATOM 425 OG1 THR A 30 2.250 1.944 -3.458 1.00 0.00 O ATOM 426 CG2 THR A 30 4.047 3.066 -2.305 1.00 0.00 C ATOM 0 H THR A 30 2.879 3.485 -4.718 1.00 0.00 H new ATOM 0 HA THR A 30 5.468 2.115 -4.429 1.00 0.00 H new ATOM 0 HB THR A 30 3.907 0.965 -2.729 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.901 2.829 -3.221 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.515 2.984 -1.357 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.121 3.032 -2.122 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.790 4.010 -2.785 1.00 0.00 H new ATOM 434 N GLY A 31 3.095 0.733 -6.136 1.00 0.00 N ATOM 435 CA GLY A 31 2.804 -0.464 -6.973 1.00 0.00 C ATOM 436 C GLY A 31 2.013 -1.471 -6.139 1.00 0.00 C ATOM 437 O GLY A 31 1.876 -2.623 -6.498 1.00 0.00 O ATOM 0 H GLY A 31 2.413 1.488 -6.206 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.234 -0.177 -7.857 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.733 -0.913 -7.325 1.00 0.00 H new ATOM 441 N CYS A 32 1.492 -1.041 -5.020 1.00 0.00 N ATOM 442 CA CYS A 32 0.710 -1.966 -4.151 1.00 0.00 C ATOM 443 C CYS A 32 -0.782 -1.866 -4.473 1.00 0.00 C ATOM 444 O CYS A 32 -1.185 -1.184 -5.394 1.00 0.00 O ATOM 445 CB CYS A 32 0.975 -1.488 -2.724 1.00 0.00 C ATOM 446 SG CYS A 32 2.756 -1.314 -2.460 1.00 0.00 S ATOM 0 H CYS A 32 1.575 -0.086 -4.670 1.00 0.00 H new ATOM 0 HA CYS A 32 0.999 -3.007 -4.297 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.477 -0.534 -2.552 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.559 -2.198 -2.009 1.00 0.00 H new ATOM 451 N ILE A 33 -1.603 -2.540 -3.715 1.00 0.00 N ATOM 452 CA ILE A 33 -3.069 -2.484 -3.971 1.00 0.00 C ATOM 453 C ILE A 33 -3.839 -2.535 -2.650 1.00 0.00 C ATOM 454 O ILE A 33 -3.380 -3.090 -1.670 1.00 0.00 O ATOM 455 CB ILE A 33 -3.368 -3.723 -4.814 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.860 -4.969 -4.085 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.665 -3.603 -6.167 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.986 -5.997 -3.987 1.00 0.00 C ATOM 0 H ILE A 33 -1.321 -3.127 -2.930 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.367 -1.565 -4.475 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.444 -3.805 -4.970 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.010 -5.395 -4.619 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.509 -4.702 -3.088 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.879 -4.487 -6.768 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.025 -2.715 -6.687 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.589 -3.521 -6.012 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.624 -6.885 -3.468 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.822 -5.569 -3.434 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.316 -6.272 -4.989 1.00 0.00 H new ATOM 470 N ILE A 34 -5.008 -1.956 -2.614 1.00 0.00 N ATOM 471 CA ILE A 34 -5.809 -1.964 -1.359 1.00 0.00 C ATOM 472 C ILE A 34 -7.051 -2.845 -1.524 1.00 0.00 C ATOM 473 O ILE A 34 -7.708 -2.824 -2.546 1.00 0.00 O ATOM 474 CB ILE A 34 -6.215 -0.507 -1.148 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.962 0.370 -1.142 1.00 0.00 C ATOM 476 CG2 ILE A 34 -6.944 -0.364 0.188 1.00 0.00 C ATOM 477 CD1 ILE A 34 -4.929 1.224 -2.412 1.00 0.00 C ATOM 0 H ILE A 34 -5.443 -1.477 -3.402 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.249 -2.364 -0.514 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.878 -0.194 -1.954 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.958 1.011 -0.260 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.069 -0.253 -1.087 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.232 0.677 0.336 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.836 -0.991 0.185 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.284 -0.676 0.998 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.036 1.849 -2.407 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.913 0.574 -3.287 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.815 1.858 -2.447 1.00 0.00 H new ATOM 489 N ILE A 35 -7.383 -3.612 -0.522 1.00 0.00 N ATOM 490 CA ILE A 35 -8.589 -4.484 -0.616 1.00 0.00 C ATOM 491 C ILE A 35 -9.521 -4.204 0.566 1.00 0.00 C ATOM 492 O ILE A 35 -9.173 -3.471 1.472 1.00 0.00 O ATOM 493 CB ILE A 35 -8.092 -5.941 -0.588 1.00 0.00 C ATOM 494 CG1 ILE A 35 -6.685 -6.036 0.017 1.00 0.00 C ATOM 495 CG2 ILE A 35 -8.059 -6.483 -2.017 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.749 -5.728 1.514 1.00 0.00 C ATOM 0 H ILE A 35 -6.871 -3.673 0.358 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.150 -4.292 -1.531 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.773 -6.527 0.030 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.276 -7.034 -0.142 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.016 -5.334 -0.481 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.708 -7.515 -2.007 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.061 -6.445 -2.444 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.384 -5.876 -2.621 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.749 -5.796 1.942 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.140 -4.721 1.662 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.404 -6.447 2.006 1.00 0.00 H new ATOM 508 N PRO A 36 -10.686 -4.784 0.505 1.00 0.00 N ATOM 509 CA PRO A 36 -11.698 -4.581 1.573 1.00 0.00 C ATOM 510 C PRO A 36 -11.307 -5.292 2.873 1.00 0.00 C ATOM 511 O PRO A 36 -11.714 -4.892 3.946 1.00 0.00 O ATOM 512 CB PRO A 36 -12.966 -5.187 0.979 1.00 0.00 C ATOM 513 CG PRO A 36 -12.488 -6.182 -0.029 1.00 0.00 C ATOM 514 CD PRO A 36 -11.169 -5.676 -0.554 1.00 0.00 C ATOM 0 HA PRO A 36 -11.809 -3.532 1.846 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.572 -5.666 1.748 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.588 -4.422 0.514 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.371 -7.166 0.425 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.210 -6.289 -0.838 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.472 -6.494 -0.736 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.292 -5.145 -1.498 1.00 0.00 H new ATOM 522 N GLY A 37 -10.534 -6.343 2.803 1.00 0.00 N ATOM 523 CA GLY A 37 -10.154 -7.051 4.057 1.00 0.00 C ATOM 524 C GLY A 37 -8.792 -7.725 3.899 1.00 0.00 C ATOM 525 O GLY A 37 -7.883 -7.192 3.295 1.00 0.00 O ATOM 0 H GLY A 37 -10.154 -6.737 1.942 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.122 -6.344 4.886 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.909 -7.797 4.304 1.00 0.00 H new ATOM 529 N ALA A 38 -8.651 -8.894 4.454 1.00 0.00 N ATOM 530 CA ALA A 38 -7.353 -9.627 4.366 1.00 0.00 C ATOM 531 C ALA A 38 -7.328 -10.529 3.134 1.00 0.00 C ATOM 532 O ALA A 38 -6.685 -11.560 3.115 1.00 0.00 O ATOM 533 CB ALA A 38 -7.304 -10.474 5.628 1.00 0.00 C ATOM 0 H ALA A 38 -9.384 -9.380 4.970 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.505 -8.948 4.281 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.378 -11.049 5.645 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.345 -9.826 6.503 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -8.154 -11.156 5.642 1.00 0.00 H new ATOM 539 N THR A 39 -8.026 -10.147 2.108 1.00 0.00 N ATOM 540 CA THR A 39 -8.055 -10.977 0.868 1.00 0.00 C ATOM 541 C THR A 39 -6.784 -10.762 0.042 1.00 0.00 C ATOM 542 O THR A 39 -6.656 -11.242 -1.067 1.00 0.00 O ATOM 543 CB THR A 39 -9.308 -10.513 0.120 1.00 0.00 C ATOM 544 OG1 THR A 39 -9.882 -11.617 -0.566 1.00 0.00 O ATOM 545 CG2 THR A 39 -8.960 -9.413 -0.883 1.00 0.00 C ATOM 0 H THR A 39 -8.582 -9.293 2.070 1.00 0.00 H new ATOM 0 HA THR A 39 -8.089 -12.046 1.079 1.00 0.00 H new ATOM 0 HB THR A 39 -10.020 -10.113 0.842 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.685 -11.323 -1.044 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.864 -9.097 -1.404 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.529 -8.562 -0.355 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.239 -9.795 -1.606 1.00 0.00 H new ATOM 553 N CYS A 40 -5.850 -10.050 0.584 1.00 0.00 N ATOM 554 CA CYS A 40 -4.576 -9.796 -0.147 1.00 0.00 C ATOM 555 C CYS A 40 -3.987 -11.116 -0.651 1.00 0.00 C ATOM 556 O CYS A 40 -4.193 -12.156 -0.056 1.00 0.00 O ATOM 557 CB CYS A 40 -3.649 -9.160 0.888 1.00 0.00 C ATOM 558 SG CYS A 40 -4.136 -7.440 1.163 1.00 0.00 S ATOM 0 H CYS A 40 -5.908 -9.626 1.510 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.718 -9.156 -1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.697 -9.716 1.824 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.616 -9.205 0.543 1.00 0.00 H new ATOM 563 N PRO A 41 -3.268 -11.029 -1.736 1.00 0.00 N ATOM 564 CA PRO A 41 -2.637 -12.232 -2.329 1.00 0.00 C ATOM 565 C PRO A 41 -1.412 -12.649 -1.510 1.00 0.00 C ATOM 566 O PRO A 41 -1.271 -12.286 -0.359 1.00 0.00 O ATOM 567 CB PRO A 41 -2.223 -11.767 -3.721 1.00 0.00 C ATOM 568 CG PRO A 41 -2.062 -10.284 -3.607 1.00 0.00 C ATOM 569 CD PRO A 41 -2.979 -9.814 -2.505 1.00 0.00 C ATOM 0 HA PRO A 41 -3.299 -13.098 -2.352 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.293 -12.241 -4.034 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.978 -12.025 -4.463 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.027 -10.027 -3.381 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.313 -9.797 -4.549 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.501 -9.055 -1.886 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.890 -9.371 -2.907 1.00 0.00 H new ATOM 577 N GLY A 42 -0.525 -13.408 -2.093 1.00 0.00 N ATOM 578 CA GLY A 42 0.687 -13.843 -1.344 1.00 0.00 C ATOM 579 C GLY A 42 1.905 -13.059 -1.837 1.00 0.00 C ATOM 580 O GLY A 42 2.951 -13.068 -1.218 1.00 0.00 O ATOM 0 H GLY A 42 -0.587 -13.745 -3.054 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.545 -13.679 -0.276 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.849 -14.912 -1.484 1.00 0.00 H new ATOM 584 N ASP A 43 1.779 -12.377 -2.943 1.00 0.00 N ATOM 585 CA ASP A 43 2.933 -11.592 -3.466 1.00 0.00 C ATOM 586 C ASP A 43 2.808 -10.130 -3.033 1.00 0.00 C ATOM 587 O ASP A 43 3.754 -9.372 -3.086 1.00 0.00 O ATOM 588 CB ASP A 43 2.838 -11.713 -4.988 1.00 0.00 C ATOM 589 CG ASP A 43 2.599 -13.175 -5.369 1.00 0.00 C ATOM 590 OD1 ASP A 43 3.570 -13.860 -5.650 1.00 0.00 O ATOM 591 OD2 ASP A 43 1.451 -13.586 -5.372 1.00 0.00 O ATOM 0 H ASP A 43 0.929 -12.330 -3.505 1.00 0.00 H new ATOM 0 HA ASP A 43 3.889 -11.956 -3.090 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.025 -11.091 -5.363 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.756 -11.351 -5.450 1.00 0.00 H new ATOM 596 N TYR A 44 1.642 -9.731 -2.602 1.00 0.00 N ATOM 597 CA TYR A 44 1.452 -8.320 -2.164 1.00 0.00 C ATOM 598 C TYR A 44 1.094 -8.273 -0.676 1.00 0.00 C ATOM 599 O TYR A 44 0.566 -7.296 -0.185 1.00 0.00 O ATOM 600 CB TYR A 44 0.299 -7.796 -3.020 1.00 0.00 C ATOM 601 CG TYR A 44 0.634 -7.999 -4.479 1.00 0.00 C ATOM 602 CD1 TYR A 44 -0.386 -8.235 -5.408 1.00 0.00 C ATOM 603 CD2 TYR A 44 1.968 -7.950 -4.901 1.00 0.00 C ATOM 604 CE1 TYR A 44 -0.071 -8.423 -6.759 1.00 0.00 C ATOM 605 CE2 TYR A 44 2.283 -8.137 -6.252 1.00 0.00 C ATOM 606 CZ TYR A 44 1.264 -8.372 -7.181 1.00 0.00 C ATOM 607 OH TYR A 44 1.575 -8.556 -8.514 1.00 0.00 O ATOM 0 H TYR A 44 0.813 -10.322 -2.535 1.00 0.00 H new ATOM 0 HA TYR A 44 2.353 -7.719 -2.287 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.623 -8.320 -2.770 1.00 0.00 H new ATOM 0 HB3 TYR A 44 0.130 -6.739 -2.817 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.415 -8.272 -5.083 1.00 0.00 H new ATOM 0 HD2 TYR A 44 2.755 -7.768 -4.184 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.857 -8.607 -7.476 1.00 0.00 H new ATOM 0 HE2 TYR A 44 3.312 -8.100 -6.577 1.00 0.00 H new ATOM 0 HH TYR A 44 2.545 -8.489 -8.636 1.00 0.00 H new ATOM 617 N ALA A 45 1.388 -9.319 0.046 1.00 0.00 N ATOM 618 CA ALA A 45 1.073 -9.332 1.503 1.00 0.00 C ATOM 619 C ALA A 45 2.290 -8.858 2.301 1.00 0.00 C ATOM 620 O ALA A 45 2.514 -9.276 3.419 1.00 0.00 O ATOM 621 CB ALA A 45 0.749 -10.789 1.828 1.00 0.00 C ATOM 0 H ALA A 45 1.833 -10.165 -0.310 1.00 0.00 H new ATOM 0 HA ALA A 45 0.245 -8.670 1.757 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.506 -10.880 2.887 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.103 -11.114 1.231 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.612 -11.414 1.599 1.00 0.00 H new ATOM 627 N ASN A 46 3.079 -7.992 1.729 1.00 0.00 N ATOM 628 CA ASN A 46 4.286 -7.489 2.445 1.00 0.00 C ATOM 629 C ASN A 46 4.054 -6.057 2.934 1.00 0.00 C ATOM 630 O ASN A 46 5.026 -5.401 3.270 1.00 0.00 O ATOM 631 CB ASN A 46 5.400 -7.525 1.399 1.00 0.00 C ATOM 632 CG ASN A 46 6.005 -8.930 1.344 1.00 0.00 C ATOM 633 OD1 ASN A 46 5.764 -9.670 0.411 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.786 -9.330 2.310 1.00 0.00 N ATOM 635 OXT ASN A 46 2.907 -5.641 2.965 1.00 0.00 O ATOM 0 H ASN A 46 2.940 -7.609 0.794 1.00 0.00 H new ATOM 0 HA ASN A 46 4.528 -8.086 3.324 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.004 -7.250 0.421 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.171 -6.795 1.648 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.194 -10.264 2.282 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.988 -8.708 3.093 1.00 0.00 H new