USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 232 hydrogens (6 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.34! C(o=-3.3!,f=-4.2!) USER MOD Single : A 15 TYR OH : rot 37:sc= 0.842 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.086 X(o=-0.086,f=-0.34) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.256 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -10.752 6.732 3.223 1.00 0.00 N HETATM 2 CA PCA A 1 -10.566 5.317 2.901 1.00 0.00 C HETATM 3 CB PCA A 1 -11.915 4.989 2.226 1.00 0.00 C HETATM 4 CG PCA A 1 -12.778 6.161 2.185 1.00 0.00 C HETATM 5 CD PCA A 1 -11.947 7.259 2.857 1.00 0.00 C HETATM 6 OE PCA A 1 -12.325 8.419 3.025 1.00 0.00 O HETATM 7 C PCA A 1 -9.401 5.095 1.941 1.00 0.00 C HETATM 8 O PCA A 1 -9.230 5.845 0.976 1.00 0.00 O HETATM 0 H2 PCA A 1 -11.553 6.837 3.877 1.00 0.00 H new HETATM 0 HA PCA A 1 -10.324 4.696 3.764 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.740 4.627 1.213 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.412 4.186 2.770 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -13.039 6.429 1.161 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -13.713 5.987 2.717 1.00 0.00 H new ATOM 15 N GLY A 2 -8.610 4.056 2.221 1.00 0.00 N ATOM 16 CA GLY A 2 -7.462 3.727 1.389 1.00 0.00 C ATOM 17 C GLY A 2 -6.155 4.205 1.988 1.00 0.00 C ATOM 18 O GLY A 2 -5.400 4.933 1.338 1.00 0.00 O ATOM 0 H GLY A 2 -8.747 3.433 3.017 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.419 2.647 1.246 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.591 4.174 0.404 1.00 0.00 H new ATOM 22 N CYS A 3 -5.895 3.788 3.232 1.00 0.00 N ATOM 23 CA CYS A 3 -4.674 4.164 3.945 1.00 0.00 C ATOM 24 C CYS A 3 -4.088 2.955 4.674 1.00 0.00 C ATOM 25 O CYS A 3 -4.694 2.429 5.614 1.00 0.00 O ATOM 26 CB CYS A 3 -4.960 5.296 4.943 1.00 0.00 C ATOM 27 SG CYS A 3 -3.558 6.430 5.227 1.00 0.00 S ATOM 0 H CYS A 3 -6.520 3.186 3.767 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.946 4.519 3.215 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.811 5.874 4.583 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.254 4.857 5.896 1.00 0.00 H new ATOM 32 N ALA A 4 -2.912 2.515 4.218 1.00 0.00 N ATOM 33 CA ALA A 4 -2.223 1.377 4.819 1.00 0.00 C ATOM 34 C ALA A 4 -0.873 1.802 5.394 1.00 0.00 C ATOM 35 O ALA A 4 -0.227 2.712 4.867 1.00 0.00 O ATOM 36 CB ALA A 4 -2.041 0.265 3.798 1.00 0.00 C ATOM 0 H ALA A 4 -2.418 2.934 3.430 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.838 0.999 5.636 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.526 -0.575 4.263 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.017 -0.062 3.438 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.450 0.634 2.960 1.00 0.00 H new ATOM 42 N PHE A 5 -0.458 1.132 6.475 1.00 0.00 N ATOM 43 CA PHE A 5 0.819 1.427 7.141 1.00 0.00 C ATOM 44 C PHE A 5 1.946 0.546 6.586 1.00 0.00 C ATOM 45 O PHE A 5 1.689 -0.375 5.803 1.00 0.00 O ATOM 46 CB PHE A 5 0.678 1.225 8.658 1.00 0.00 C ATOM 47 CG PHE A 5 -0.192 2.250 9.331 1.00 0.00 C ATOM 48 CD1 PHE A 5 0.354 3.423 9.827 1.00 0.00 C ATOM 49 CD2 PHE A 5 -1.555 2.039 9.468 1.00 0.00 C ATOM 50 CE1 PHE A 5 -0.444 4.367 10.447 1.00 0.00 C ATOM 51 CE2 PHE A 5 -2.357 2.979 10.087 1.00 0.00 C ATOM 52 CZ PHE A 5 -1.801 4.144 10.577 1.00 0.00 C ATOM 0 H PHE A 5 -0.990 0.378 6.910 1.00 0.00 H new ATOM 0 HA PHE A 5 1.078 2.467 6.943 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.266 0.233 8.846 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.669 1.250 9.112 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.414 3.602 9.728 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.995 1.130 9.087 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.007 5.278 10.829 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.418 2.802 10.187 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.426 4.880 11.061 1.00 0.00 H new ATOM 62 N GLU A 6 3.198 0.834 6.998 1.00 0.00 N ATOM 63 CA GLU A 6 4.374 0.072 6.548 1.00 0.00 C ATOM 64 C GLU A 6 4.315 -1.375 7.047 1.00 0.00 C ATOM 65 O GLU A 6 3.971 -1.630 8.206 1.00 0.00 O ATOM 66 CB GLU A 6 5.668 0.747 7.026 1.00 0.00 C ATOM 67 CG GLU A 6 6.924 0.295 6.285 1.00 0.00 C ATOM 68 CD GLU A 6 8.201 0.800 6.930 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.532 0.330 8.039 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.870 1.665 6.327 1.00 0.00 O ATOM 0 H GLU A 6 3.418 1.592 7.644 1.00 0.00 H new ATOM 0 HA GLU A 6 4.368 0.057 5.458 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.563 1.826 6.915 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.796 0.547 8.090 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.947 -0.794 6.249 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.879 0.647 5.254 1.00 0.00 H new ATOM 77 N GLY A 7 4.656 -2.303 6.152 1.00 0.00 N ATOM 78 CA GLY A 7 4.635 -3.727 6.476 1.00 0.00 C ATOM 79 C GLY A 7 3.252 -4.353 6.321 1.00 0.00 C ATOM 80 O GLY A 7 3.098 -5.569 6.470 1.00 0.00 O ATOM 0 H GLY A 7 4.950 -2.093 5.198 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.340 -4.251 5.830 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.978 -3.866 7.501 1.00 0.00 H new ATOM 84 N GLU A 8 2.251 -3.511 6.022 1.00 0.00 N ATOM 85 CA GLU A 8 0.868 -3.957 5.844 1.00 0.00 C ATOM 86 C GLU A 8 0.577 -4.239 4.368 1.00 0.00 C ATOM 87 O GLU A 8 1.254 -3.710 3.480 1.00 0.00 O ATOM 88 CB GLU A 8 -0.098 -2.892 6.387 1.00 0.00 C ATOM 89 CG GLU A 8 -1.450 -3.441 6.822 1.00 0.00 C ATOM 90 CD GLU A 8 -2.356 -2.372 7.400 1.00 0.00 C ATOM 91 OE1 GLU A 8 -2.306 -2.153 8.629 1.00 0.00 O ATOM 92 OE2 GLU A 8 -3.115 -1.754 6.625 1.00 0.00 O ATOM 0 H GLU A 8 2.380 -2.507 5.898 1.00 0.00 H new ATOM 0 HA GLU A 8 0.725 -4.883 6.401 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.369 -2.393 7.236 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.256 -2.135 5.619 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.942 -3.905 5.967 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.298 -4.224 7.565 1.00 0.00 H new ATOM 99 N SER A 9 -0.438 -5.076 4.121 1.00 0.00 N ATOM 100 CA SER A 9 -0.833 -5.442 2.762 1.00 0.00 C ATOM 101 C SER A 9 -2.002 -4.585 2.276 1.00 0.00 C ATOM 102 O SER A 9 -3.101 -4.635 2.842 1.00 0.00 O ATOM 103 CB SER A 9 -1.201 -6.928 2.699 1.00 0.00 C ATOM 104 OG SER A 9 -0.104 -7.742 3.077 1.00 0.00 O ATOM 0 H SER A 9 -1.001 -5.513 4.851 1.00 0.00 H new ATOM 0 HA SER A 9 0.016 -5.258 2.103 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.047 -7.124 3.357 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.517 -7.185 1.688 1.00 0.00 H new ATOM 0 HG SER A 9 -0.365 -8.685 3.030 1.00 0.00 H new ATOM 110 N CYS A 10 -1.746 -3.791 1.230 1.00 0.00 N ATOM 111 CA CYS A 10 -2.766 -2.921 0.644 1.00 0.00 C ATOM 112 C CYS A 10 -3.014 -3.290 -0.819 1.00 0.00 C ATOM 113 O CYS A 10 -2.134 -3.847 -1.484 1.00 0.00 O ATOM 114 CB CYS A 10 -2.354 -1.443 0.770 1.00 0.00 C ATOM 115 SG CYS A 10 -1.318 -0.805 -0.591 1.00 0.00 S ATOM 0 H CYS A 10 -0.836 -3.735 0.772 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.696 -3.065 1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.257 -0.835 0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.814 -1.312 1.708 1.00 0.00 H new ATOM 120 N ASN A 11 -4.212 -2.968 -1.309 1.00 0.00 N ATOM 121 CA ASN A 11 -4.598 -3.251 -2.691 1.00 0.00 C ATOM 122 C ASN A 11 -4.497 -1.985 -3.522 1.00 0.00 C ATOM 123 O ASN A 11 -4.890 -0.913 -3.071 1.00 0.00 O ATOM 124 CB ASN A 11 -6.025 -3.800 -2.763 1.00 0.00 C ATOM 125 CG ASN A 11 -6.254 -4.978 -1.831 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.226 -6.134 -2.249 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.469 -4.679 -0.555 1.00 0.00 N ATOM 0 H ASN A 11 -4.938 -2.506 -0.762 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.919 -4.006 -3.086 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.728 -3.005 -2.514 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.240 -4.106 -3.787 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.620 -5.424 0.125 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.483 -3.704 -0.255 1.00 0.00 H new ATOM 134 N VAL A 12 -3.981 -2.113 -4.739 1.00 0.00 N ATOM 135 CA VAL A 12 -3.825 -0.951 -5.624 1.00 0.00 C ATOM 136 C VAL A 12 -5.060 -0.767 -6.525 1.00 0.00 C ATOM 137 O VAL A 12 -4.993 -0.104 -7.568 1.00 0.00 O ATOM 138 CB VAL A 12 -2.528 -1.036 -6.488 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.289 -1.044 -5.596 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.537 -2.253 -7.416 1.00 0.00 C ATOM 0 H VAL A 12 -3.665 -2.997 -5.138 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.732 -0.077 -4.979 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.498 -0.149 -7.120 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.395 -1.104 -6.216 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.260 -0.129 -5.005 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.326 -1.905 -4.929 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.616 -2.273 -7.999 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.610 -3.164 -6.821 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.391 -2.190 -8.090 1.00 0.00 H new ATOM 150 N GLU A 13 -6.186 -1.343 -6.092 1.00 0.00 N ATOM 151 CA GLU A 13 -7.429 -1.287 -6.853 1.00 0.00 C ATOM 152 C GLU A 13 -8.505 -0.473 -6.131 1.00 0.00 C ATOM 153 O GLU A 13 -9.347 0.157 -6.778 1.00 0.00 O ATOM 154 CB GLU A 13 -7.947 -2.714 -7.090 1.00 0.00 C ATOM 155 CG GLU A 13 -7.012 -3.613 -7.898 1.00 0.00 C ATOM 156 CD GLU A 13 -7.142 -3.407 -9.396 1.00 0.00 C ATOM 157 OE1 GLU A 13 -7.973 -4.097 -10.022 1.00 0.00 O ATOM 158 OE2 GLU A 13 -6.410 -2.554 -9.944 1.00 0.00 O ATOM 0 H GLU A 13 -6.257 -1.855 -5.213 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.216 -0.795 -7.802 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.132 -3.183 -6.123 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.906 -2.656 -7.605 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.982 -3.420 -7.598 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.223 -4.656 -7.660 1.00 0.00 H new ATOM 165 N PHE A 14 -8.471 -0.489 -4.787 1.00 0.00 N ATOM 166 CA PHE A 14 -9.472 0.213 -3.964 1.00 0.00 C ATOM 167 C PHE A 14 -8.881 0.738 -2.647 1.00 0.00 C ATOM 168 O PHE A 14 -9.140 1.883 -2.265 1.00 0.00 O ATOM 169 CB PHE A 14 -10.668 -0.722 -3.673 1.00 0.00 C ATOM 170 CG PHE A 14 -10.262 -2.136 -3.348 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.064 -3.061 -4.361 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.042 -2.524 -2.040 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.647 -4.341 -4.074 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.634 -3.807 -1.745 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.431 -4.714 -2.765 1.00 0.00 C ATOM 0 H PHE A 14 -7.760 -0.981 -4.247 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.811 1.078 -4.534 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.241 -0.317 -2.839 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.330 -0.733 -4.539 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.239 -2.774 -5.387 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.191 -1.814 -1.240 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.490 -5.051 -4.872 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.474 -4.102 -0.718 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.102 -5.717 -2.537 1.00 0.00 H new ATOM 185 N TYR A 15 -8.090 -0.104 -1.962 1.00 0.00 N ATOM 186 CA TYR A 15 -7.471 0.271 -0.681 1.00 0.00 C ATOM 187 C TYR A 15 -5.928 0.309 -0.792 1.00 0.00 C ATOM 188 O TYR A 15 -5.242 -0.598 -0.302 1.00 0.00 O ATOM 189 CB TYR A 15 -7.909 -0.706 0.424 1.00 0.00 C ATOM 190 CG TYR A 15 -7.746 -0.169 1.837 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.521 -0.229 2.498 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.824 0.396 2.509 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.379 0.258 3.784 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.687 0.885 3.795 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.463 0.813 4.427 1.00 0.00 C ATOM 196 OH TYR A 15 -7.325 1.299 5.707 1.00 0.00 O ATOM 0 H TYR A 15 -7.864 -1.048 -2.274 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.809 1.274 -0.421 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.955 -0.969 0.266 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.332 -1.626 0.329 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.668 -0.663 1.997 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.784 0.454 2.018 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.422 0.203 4.282 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.535 1.321 4.302 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.445 1.719 5.804 1.00 0.00 H new ATOM 206 N PRO A 16 -5.351 1.355 -1.457 1.00 0.00 N ATOM 207 CA PRO A 16 -3.884 1.495 -1.613 1.00 0.00 C ATOM 208 C PRO A 16 -3.180 1.897 -0.303 1.00 0.00 C ATOM 209 O PRO A 16 -3.812 1.926 0.757 1.00 0.00 O ATOM 210 CB PRO A 16 -3.758 2.601 -2.674 1.00 0.00 C ATOM 211 CG PRO A 16 -4.995 3.420 -2.534 1.00 0.00 C ATOM 212 CD PRO A 16 -6.078 2.461 -2.131 1.00 0.00 C ATOM 0 HA PRO A 16 -3.406 0.557 -1.894 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.865 3.205 -2.509 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.677 2.178 -3.675 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.865 4.200 -1.784 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.243 3.918 -3.472 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.798 2.931 -1.461 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.635 2.102 -2.997 1.00 0.00 H new ATOM 220 N CYS A 17 -1.871 2.204 -0.388 1.00 0.00 N ATOM 221 CA CYS A 17 -1.082 2.615 0.780 1.00 0.00 C ATOM 222 C CYS A 17 -1.497 4.019 1.266 1.00 0.00 C ATOM 223 O CYS A 17 -2.421 4.621 0.708 1.00 0.00 O ATOM 224 CB CYS A 17 0.414 2.594 0.439 1.00 0.00 C ATOM 225 SG CYS A 17 1.115 0.933 0.167 1.00 0.00 S ATOM 0 H CYS A 17 -1.340 2.174 -1.258 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.275 1.908 1.586 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.576 3.192 -0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.963 3.076 1.248 1.00 0.00 H new ATOM 230 N CYS A 18 -0.810 4.532 2.302 1.00 0.00 N ATOM 231 CA CYS A 18 -1.107 5.854 2.858 1.00 0.00 C ATOM 232 C CYS A 18 -0.395 6.968 2.068 1.00 0.00 C ATOM 233 O CYS A 18 0.839 6.988 2.002 1.00 0.00 O ATOM 234 CB CYS A 18 -0.710 5.915 4.336 1.00 0.00 C ATOM 235 SG CYS A 18 -1.953 5.209 5.465 1.00 0.00 S ATOM 0 H CYS A 18 -0.044 4.046 2.769 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.182 6.016 2.774 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.232 5.384 4.471 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.532 6.955 4.612 1.00 0.00 H new ATOM 240 N PRO A 19 -1.168 7.910 1.443 1.00 0.00 N ATOM 241 CA PRO A 19 -0.593 9.018 0.659 1.00 0.00 C ATOM 242 C PRO A 19 -0.062 10.161 1.533 1.00 0.00 C ATOM 243 O PRO A 19 -0.476 10.311 2.687 1.00 0.00 O ATOM 244 CB PRO A 19 -1.774 9.489 -0.195 1.00 0.00 C ATOM 245 CG PRO A 19 -3.003 9.142 0.582 1.00 0.00 C ATOM 246 CD PRO A 19 -2.654 7.953 1.444 1.00 0.00 C ATOM 0 HA PRO A 19 0.274 8.698 0.080 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.719 10.562 -0.381 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.774 8.997 -1.167 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.322 9.984 1.196 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.829 8.904 -0.088 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.046 8.068 2.454 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.077 7.033 1.040 1.00 0.00 H new ATOM 254 N GLY A 20 0.855 10.952 0.967 1.00 0.00 N ATOM 255 CA GLY A 20 1.443 12.073 1.691 1.00 0.00 C ATOM 256 C GLY A 20 2.732 11.703 2.408 1.00 0.00 C ATOM 257 O GLY A 20 3.630 12.539 2.545 1.00 0.00 O ATOM 0 H GLY A 20 1.202 10.834 0.015 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.642 12.886 0.993 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.723 12.447 2.419 1.00 0.00 H new ATOM 261 N LEU A 21 2.817 10.443 2.863 1.00 0.00 N ATOM 262 CA LEU A 21 3.993 9.937 3.575 1.00 0.00 C ATOM 263 C LEU A 21 5.071 9.467 2.590 1.00 0.00 C ATOM 264 O LEU A 21 6.188 9.995 2.590 1.00 0.00 O ATOM 265 CB LEU A 21 3.595 8.782 4.517 1.00 0.00 C ATOM 266 CG LEU A 21 2.386 9.032 5.439 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.895 7.719 6.026 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.734 10.010 6.557 1.00 0.00 C ATOM 0 H LEU A 21 2.075 9.753 2.747 1.00 0.00 H new ATOM 0 HA LEU A 21 4.404 10.753 4.170 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.384 7.903 3.908 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.455 8.539 5.141 1.00 0.00 H new ATOM 0 HG LEU A 21 1.591 9.476 4.839 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.041 7.908 6.676 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.597 7.049 5.220 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.695 7.257 6.604 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.860 10.165 7.190 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.548 9.603 7.156 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.043 10.962 6.125 1.00 0.00 H new ATOM 280 N GLY A 22 4.723 8.475 1.756 1.00 0.00 N ATOM 281 CA GLY A 22 5.654 7.951 0.768 1.00 0.00 C ATOM 282 C GLY A 22 5.722 6.433 0.753 1.00 0.00 C ATOM 283 O GLY A 22 6.796 5.870 0.539 1.00 0.00 O ATOM 0 H GLY A 22 3.807 8.027 1.753 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.361 8.305 -0.221 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.648 8.351 0.968 1.00 0.00 H new ATOM 287 N LEU A 23 4.576 5.773 0.972 1.00 0.00 N ATOM 288 CA LEU A 23 4.513 4.306 0.977 1.00 0.00 C ATOM 289 C LEU A 23 4.206 3.757 -0.417 1.00 0.00 C ATOM 290 O LEU A 23 3.622 4.449 -1.256 1.00 0.00 O ATOM 291 CB LEU A 23 3.433 3.802 1.965 1.00 0.00 C ATOM 292 CG LEU A 23 3.787 3.750 3.475 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.922 2.774 3.762 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.121 5.129 4.024 1.00 0.00 C ATOM 0 H LEU A 23 3.682 6.232 1.148 1.00 0.00 H new ATOM 0 HA LEU A 23 5.492 3.946 1.294 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.555 4.437 1.851 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.142 2.798 1.656 1.00 0.00 H new ATOM 0 HG LEU A 23 2.896 3.387 3.988 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.137 2.770 4.831 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.629 1.773 3.447 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.813 3.081 3.214 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.363 5.050 5.084 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.976 5.537 3.486 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.263 5.789 3.896 1.00 0.00 H new ATOM 306 N THR A 24 4.611 2.504 -0.641 1.00 0.00 N ATOM 307 CA THR A 24 4.391 1.812 -1.913 1.00 0.00 C ATOM 308 C THR A 24 4.071 0.333 -1.666 1.00 0.00 C ATOM 309 O THR A 24 4.810 -0.349 -0.953 1.00 0.00 O ATOM 310 CB THR A 24 5.617 1.953 -2.872 1.00 0.00 C ATOM 311 OG1 THR A 24 5.376 1.248 -4.097 1.00 0.00 O ATOM 312 CG2 THR A 24 6.919 1.446 -2.240 1.00 0.00 C ATOM 0 H THR A 24 5.101 1.941 0.055 1.00 0.00 H new ATOM 0 HA THR A 24 3.539 2.284 -2.401 1.00 0.00 H new ATOM 0 HB THR A 24 5.738 3.018 -3.072 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.151 1.346 -4.689 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.739 1.567 -2.948 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.132 2.018 -1.337 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.813 0.392 -1.985 1.00 0.00 H new ATOM 320 N CYS A 25 2.975 -0.152 -2.262 1.00 0.00 N ATOM 321 CA CYS A 25 2.561 -1.549 -2.109 1.00 0.00 C ATOM 322 C CYS A 25 3.285 -2.443 -3.116 1.00 0.00 C ATOM 323 O CYS A 25 3.221 -2.208 -4.328 1.00 0.00 O ATOM 324 CB CYS A 25 1.047 -1.676 -2.274 1.00 0.00 C ATOM 325 SG CYS A 25 0.175 -2.168 -0.752 1.00 0.00 S ATOM 0 H CYS A 25 2.359 0.404 -2.855 1.00 0.00 H new ATOM 0 HA CYS A 25 2.831 -1.878 -1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.648 -0.721 -2.617 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.837 -2.408 -3.054 1.00 0.00 H new ATOM 330 N ILE A 26 3.977 -3.465 -2.598 1.00 0.00 N ATOM 331 CA ILE A 26 4.741 -4.391 -3.435 1.00 0.00 C ATOM 332 C ILE A 26 4.284 -5.846 -3.218 1.00 0.00 C ATOM 333 O ILE A 26 4.373 -6.357 -2.098 1.00 0.00 O ATOM 334 CB ILE A 26 6.276 -4.263 -3.165 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.749 -2.780 -3.245 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.096 -5.151 -4.111 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.563 -2.092 -4.600 1.00 0.00 C ATOM 0 H ILE A 26 4.022 -3.670 -1.600 1.00 0.00 H new ATOM 0 HA ILE A 26 4.550 -4.121 -4.474 1.00 0.00 H new ATOM 0 HB ILE A 26 6.450 -4.615 -2.148 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.211 -2.206 -2.491 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.806 -2.741 -2.981 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.157 -5.034 -3.892 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.810 -6.193 -3.971 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.904 -4.857 -5.143 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.926 -1.066 -4.540 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.125 -2.632 -5.362 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.505 -2.088 -4.864 1.00 0.00 H new ATOM 349 N PRO A 27 3.790 -6.538 -4.294 1.00 0.00 N ATOM 350 CA PRO A 27 3.662 -5.972 -5.663 1.00 0.00 C ATOM 351 C PRO A 27 2.517 -4.954 -5.791 1.00 0.00 C ATOM 352 O PRO A 27 2.601 -4.011 -6.583 1.00 0.00 O ATOM 353 CB PRO A 27 3.388 -7.202 -6.524 1.00 0.00 C ATOM 354 CG PRO A 27 2.743 -8.190 -5.611 1.00 0.00 C ATOM 355 CD PRO A 27 3.337 -7.950 -4.249 1.00 0.00 C ATOM 0 HA PRO A 27 4.553 -5.415 -5.953 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.735 -6.957 -7.362 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.311 -7.600 -6.945 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.661 -8.056 -5.593 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.932 -9.210 -5.944 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.601 -8.107 -3.460 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.167 -8.629 -4.051 1.00 0.00 H new ATOM 363 N GLY A 28 1.461 -5.167 -4.999 1.00 0.00 N ATOM 364 CA GLY A 28 0.311 -4.275 -5.004 1.00 0.00 C ATOM 365 C GLY A 28 -0.862 -4.790 -5.816 1.00 0.00 C ATOM 366 O GLY A 28 -2.002 -4.426 -5.530 1.00 0.00 O ATOM 0 H GLY A 28 1.385 -5.950 -4.349 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.015 -4.112 -3.977 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.617 -3.306 -5.399 1.00 0.00 H new ATOM 370 N ASN A 29 -0.589 -5.635 -6.818 1.00 0.00 N ATOM 371 CA ASN A 29 -1.645 -6.194 -7.671 1.00 0.00 C ATOM 372 C ASN A 29 -1.741 -7.728 -7.507 1.00 0.00 C ATOM 373 O ASN A 29 -0.799 -8.436 -7.880 1.00 0.00 O ATOM 374 CB ASN A 29 -1.420 -5.810 -9.150 1.00 0.00 C ATOM 375 CG ASN A 29 -0.025 -6.143 -9.669 1.00 0.00 C ATOM 376 OD1 ASN A 29 0.214 -7.236 -10.183 1.00 0.00 O ATOM 377 ND2 ASN A 29 0.899 -5.199 -9.532 1.00 0.00 N ATOM 0 H ASN A 29 0.352 -5.946 -7.058 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.594 -5.765 -7.351 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.158 -6.324 -9.765 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.596 -4.741 -9.268 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.851 -5.366 -9.859 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.657 -4.307 -9.100 1.00 0.00 H new ATOM 384 N PRO A 30 -2.868 -8.276 -6.936 1.00 0.00 N ATOM 385 CA PRO A 30 -4.044 -7.502 -6.444 1.00 0.00 C ATOM 386 C PRO A 30 -3.738 -6.635 -5.213 1.00 0.00 C ATOM 387 O PRO A 30 -4.387 -5.609 -4.995 1.00 0.00 O ATOM 388 CB PRO A 30 -5.065 -8.589 -6.086 1.00 0.00 C ATOM 389 CG PRO A 30 -4.266 -9.822 -5.840 1.00 0.00 C ATOM 390 CD PRO A 30 -3.073 -9.734 -6.752 1.00 0.00 C ATOM 0 HA PRO A 30 -4.388 -6.793 -7.197 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.640 -8.311 -5.202 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.778 -8.739 -6.896 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.956 -9.884 -4.797 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.853 -10.716 -6.051 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.197 -10.207 -6.309 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.260 -10.234 -7.702 1.00 0.00 H new ATOM 398 N ASP A 31 -2.744 -7.066 -4.419 1.00 0.00 N ATOM 399 CA ASP A 31 -2.319 -6.339 -3.211 1.00 0.00 C ATOM 400 C ASP A 31 -0.854 -6.636 -2.886 1.00 0.00 C ATOM 401 O ASP A 31 -0.345 -7.713 -3.209 1.00 0.00 O ATOM 402 CB ASP A 31 -3.213 -6.673 -1.995 1.00 0.00 C ATOM 403 CG ASP A 31 -3.378 -8.168 -1.742 1.00 0.00 C ATOM 404 OD1 ASP A 31 -2.559 -8.737 -0.990 1.00 0.00 O ATOM 405 OD2 ASP A 31 -4.327 -8.763 -2.296 1.00 0.00 O ATOM 0 H ASP A 31 -2.216 -7.921 -4.594 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.426 -5.275 -3.421 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.788 -6.209 -1.105 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.197 -6.229 -2.147 1.00 0.00 H new ATOM 410 N GLY A 32 -0.192 -5.668 -2.246 1.00 0.00 N ATOM 411 CA GLY A 32 1.207 -5.819 -1.875 1.00 0.00 C ATOM 412 C GLY A 32 1.514 -5.222 -0.516 1.00 0.00 C ATOM 413 O GLY A 32 0.598 -4.867 0.229 1.00 0.00 O ATOM 0 H GLY A 32 -0.606 -4.776 -1.977 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.466 -6.878 -1.870 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.833 -5.341 -2.628 1.00 0.00 H new ATOM 417 N THR A 33 2.807 -5.111 -0.198 1.00 0.00 N ATOM 418 CA THR A 33 3.249 -4.557 1.080 1.00 0.00 C ATOM 419 C THR A 33 3.646 -3.097 0.948 1.00 0.00 C ATOM 420 O THR A 33 4.364 -2.721 0.020 1.00 0.00 O ATOM 421 CB THR A 33 4.431 -5.350 1.671 1.00 0.00 C ATOM 422 OG1 THR A 33 5.230 -5.921 0.625 1.00 0.00 O ATOM 423 CG2 THR A 33 3.933 -6.448 2.598 1.00 0.00 C ATOM 0 H THR A 33 3.568 -5.400 -0.813 1.00 0.00 H new ATOM 0 HA THR A 33 2.399 -4.636 1.757 1.00 0.00 H new ATOM 0 HB THR A 33 5.046 -4.658 2.246 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.878 -6.546 1.012 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.784 -6.995 3.004 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.364 -6.004 3.415 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.294 -7.133 2.041 1.00 0.00 H new ATOM 431 N CYS A 34 3.173 -2.287 1.902 1.00 0.00 N ATOM 432 CA CYS A 34 3.453 -0.851 1.926 1.00 0.00 C ATOM 433 C CYS A 34 4.840 -0.563 2.506 1.00 0.00 C ATOM 434 O CYS A 34 5.078 -0.719 3.712 1.00 0.00 O ATOM 435 CB CYS A 34 2.370 -0.118 2.728 1.00 0.00 C ATOM 436 SG CYS A 34 0.745 -0.051 1.904 1.00 0.00 S ATOM 0 H CYS A 34 2.589 -2.608 2.674 1.00 0.00 H new ATOM 0 HA CYS A 34 3.443 -0.485 0.899 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.255 -0.609 3.694 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.707 0.900 2.926 1.00 0.00 H new ATOM 441 N TYR A 35 5.748 -0.165 1.616 1.00 0.00 N ATOM 442 CA TYR A 35 7.125 0.162 1.983 1.00 0.00 C ATOM 443 C TYR A 35 7.392 1.647 1.798 1.00 0.00 C ATOM 444 O TYR A 35 6.833 2.277 0.897 1.00 0.00 O ATOM 445 CB TYR A 35 8.114 -0.652 1.142 1.00 0.00 C ATOM 446 CG TYR A 35 8.253 -2.091 1.586 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.953 -2.416 2.743 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.685 -3.127 0.852 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.081 -3.723 3.157 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.810 -4.440 1.261 1.00 0.00 C ATOM 451 CZ TYR A 35 8.507 -4.733 2.414 1.00 0.00 C ATOM 452 OH TYR A 35 8.633 -6.041 2.825 1.00 0.00 O ATOM 0 H TYR A 35 5.550 -0.060 0.621 1.00 0.00 H new ATOM 0 HA TYR A 35 7.263 -0.091 3.034 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.793 -0.632 0.101 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.092 -0.173 1.183 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.405 -1.628 3.328 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.138 -2.901 -0.051 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.628 -3.956 4.059 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.364 -5.234 0.680 1.00 0.00 H new ATOM 0 HH TYR A 35 8.171 -6.629 2.192 1.00 0.00 H new ATOM 462 N TYR A 36 8.259 2.200 2.655 1.00 0.00 N ATOM 463 CA TYR A 36 8.606 3.624 2.597 1.00 0.00 C ATOM 464 C TYR A 36 9.613 3.906 1.483 1.00 0.00 C ATOM 465 O TYR A 36 10.645 3.236 1.383 1.00 0.00 O ATOM 466 CB TYR A 36 9.168 4.101 3.940 1.00 0.00 C ATOM 467 CG TYR A 36 8.177 4.887 4.776 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.831 6.193 4.440 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.590 4.326 5.902 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.933 6.913 5.202 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.690 5.040 6.670 1.00 0.00 C ATOM 472 CZ TYR A 36 6.365 6.332 6.316 1.00 0.00 C ATOM 473 OH TYR A 36 5.469 7.047 7.078 1.00 0.00 O ATOM 0 H TYR A 36 8.732 1.683 3.396 1.00 0.00 H new ATOM 0 HA TYR A 36 7.691 4.175 2.380 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.503 3.235 4.511 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.045 4.721 3.756 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.273 6.651 3.568 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.841 3.314 6.183 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.677 7.926 4.927 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.243 4.588 7.543 1.00 0.00 H new ATOM 0 HH TYR A 36 5.161 6.494 7.826 1.00 0.00 H new ATOM 483 N LEU A 37 9.293 4.905 0.653 1.00 0.00 N ATOM 484 CA LEU A 37 10.143 5.299 -0.473 1.00 0.00 C ATOM 485 C LEU A 37 11.269 6.236 -0.024 1.00 0.00 C ATOM 486 O LEU A 37 12.448 5.863 -0.198 1.00 0.00 O ATOM 487 CB LEU A 37 9.302 5.972 -1.571 1.00 0.00 C ATOM 488 CG LEU A 37 8.295 5.065 -2.289 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.114 5.878 -2.793 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.959 4.329 -3.448 1.00 0.00 C ATOM 491 OXT LEU A 37 10.962 7.327 0.504 1.00 0.00 O ATOM 0 H LEU A 37 8.442 5.460 0.743 1.00 0.00 H new ATOM 0 HA LEU A 37 10.598 4.394 -0.876 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.759 6.806 -1.127 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.979 6.392 -2.315 1.00 0.00 H new ATOM 0 HG LEU A 37 7.934 4.326 -1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.409 5.219 -3.300 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.618 6.361 -1.951 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.467 6.638 -3.490 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.226 3.692 -3.942 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.351 5.053 -4.162 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.776 3.715 -3.069 1.00 0.00 H new TER 503 LEU A 37