USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 228 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 Set 1.1: A 10 ASN :FLIP amide:sc= -0.178 F(o=-1.8,f=-0.18) USER MOD Set 1.2: A 17 THR OG1 : rot 177:sc= 0 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 165:sc= -0.298 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.316 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0316 USER MOD Single : A 25 HIS : no HD1:sc= -0.94 X(o=-0.94,f=-0.67) USER MOD Single : A 28 ASN : amide:sc= -0.292 K(o=-0.29,f=-4.2!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 7.256 -3.084 4.855 1.00 0.00 N HETATM 2 CA PCA A 1 6.873 -2.739 3.469 1.00 0.00 C HETATM 3 CB PCA A 1 6.343 -4.035 2.854 1.00 0.00 C HETATM 4 CG PCA A 1 6.409 -5.060 3.977 1.00 0.00 C HETATM 5 CD PCA A 1 6.954 -4.360 5.041 1.00 0.00 C HETATM 6 OE PCA A 1 7.150 -4.896 6.129 1.00 0.00 O HETATM 7 C PCA A 1 5.885 -1.759 3.452 1.00 0.00 C HETATM 8 O PCA A 1 4.700 -2.113 3.638 1.00 0.00 O HETATM 0 H2 PCA A 1 7.994 -3.817 4.839 1.00 0.00 H new HETATM 0 HA PCA A 1 7.721 -2.339 2.913 1.00 0.00 H new HETATM 0 HB2 PCA A 1 5.322 -3.911 2.492 1.00 0.00 H new HETATM 0 HB3 PCA A 1 6.948 -4.344 2.002 1.00 0.00 H new HETATM 0 HG2 PCA A 1 5.420 -5.449 4.220 1.00 0.00 H new HETATM 0 HG3 PCA A 1 7.029 -5.914 3.702 1.00 0.00 H new ATOM 15 N TRP A 2 6.267 -0.504 3.242 1.00 0.00 N ATOM 16 CA TRP A 2 5.298 0.585 3.212 1.00 0.00 C ATOM 17 C TRP A 2 4.365 0.440 2.015 1.00 0.00 C ATOM 18 O TRP A 2 4.816 0.218 0.891 1.00 0.00 O ATOM 19 CB TRP A 2 6.025 1.928 3.135 1.00 0.00 C ATOM 20 CG TRP A 2 5.028 3.039 3.205 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.596 3.623 4.346 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.333 3.707 2.113 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.679 4.608 4.023 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.483 4.697 2.660 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.356 3.550 0.716 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.685 5.505 1.849 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.554 4.362 -0.104 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.721 5.337 0.462 1.00 0.00 C ATOM 0 H TRP A 2 7.234 -0.217 3.091 1.00 0.00 H new ATOM 0 HA TRP A 2 4.706 0.544 4.126 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.740 2.014 3.954 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.594 1.993 2.207 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.914 3.363 5.345 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.206 5.196 4.709 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.994 2.801 0.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.044 6.254 2.290 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.580 4.234 -1.176 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.107 5.958 -0.173 1.00 0.00 H new ATOM 39 N CYS A 3 3.063 0.565 2.265 1.00 0.00 N ATOM 40 CA CYS A 3 2.070 0.445 1.199 1.00 0.00 C ATOM 41 C CYS A 3 1.241 1.723 1.082 1.00 0.00 C ATOM 42 O CYS A 3 1.048 2.440 2.065 1.00 0.00 O ATOM 43 CB CYS A 3 1.130 -0.724 1.490 1.00 0.00 C ATOM 44 SG CYS A 3 2.079 -2.261 1.560 1.00 0.00 S ATOM 0 H CYS A 3 2.673 0.748 3.189 1.00 0.00 H new ATOM 0 HA CYS A 3 2.601 0.274 0.263 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.612 -0.561 2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.366 -0.791 0.715 1.00 0.00 H new ATOM 49 N GLN A 4 0.751 1.997 -0.122 1.00 0.00 N ATOM 50 CA GLN A 4 -0.050 3.183 -0.352 1.00 0.00 C ATOM 51 C GLN A 4 -1.530 2.897 -0.076 1.00 0.00 C ATOM 52 O GLN A 4 -1.930 1.739 0.051 1.00 0.00 O ATOM 53 CB GLN A 4 0.120 3.660 -1.798 1.00 0.00 C ATOM 54 CG GLN A 4 1.085 2.734 -2.546 1.00 0.00 C ATOM 55 CD GLN A 4 1.320 3.256 -3.959 1.00 0.00 C ATOM 56 OE1 GLN A 4 1.572 4.446 -4.150 1.00 0.00 O ATOM 57 NE2 GLN A 4 1.257 2.429 -4.969 1.00 0.00 N ATOM 0 H GLN A 4 0.896 1.415 -0.947 1.00 0.00 H new ATOM 0 HA GLN A 4 0.290 3.963 0.329 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.847 3.674 -2.301 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.500 4.681 -1.810 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.032 2.673 -2.010 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.676 1.725 -2.586 1.00 0.00 H new ATOM 0 HE21 GLN A 4 1.048 1.444 -4.809 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.417 2.769 -5.917 1.00 0.00 H new ATOM 66 N PRO A 5 -2.345 3.925 0.014 1.00 0.00 N ATOM 67 CA PRO A 5 -3.808 3.771 0.270 1.00 0.00 C ATOM 68 C PRO A 5 -4.483 2.913 -0.793 1.00 0.00 C ATOM 69 O PRO A 5 -4.194 3.035 -1.983 1.00 0.00 O ATOM 70 CB PRO A 5 -4.357 5.202 0.205 1.00 0.00 C ATOM 71 CG PRO A 5 -3.185 6.103 0.377 1.00 0.00 C ATOM 72 CD PRO A 5 -1.961 5.342 -0.117 1.00 0.00 C ATOM 0 HA PRO A 5 -3.995 3.276 1.223 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.853 5.386 -0.748 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.097 5.371 0.987 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.321 7.024 -0.189 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.067 6.386 1.423 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.722 5.597 -1.150 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.079 5.573 0.480 1.00 0.00 H new ATOM 80 N GLY A 6 -5.389 2.052 -0.355 1.00 0.00 N ATOM 81 CA GLY A 6 -6.113 1.179 -1.274 1.00 0.00 C ATOM 82 C GLY A 6 -5.328 -0.099 -1.564 1.00 0.00 C ATOM 83 O GLY A 6 -5.818 -0.995 -2.255 1.00 0.00 O ATOM 0 H GLY A 6 -5.642 1.937 0.627 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.083 0.923 -0.847 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.305 1.709 -2.207 1.00 0.00 H new ATOM 87 N TYR A 7 -4.110 -0.179 -1.031 1.00 0.00 N ATOM 88 CA TYR A 7 -3.263 -1.355 -1.232 1.00 0.00 C ATOM 89 C TYR A 7 -2.927 -2.006 0.098 1.00 0.00 C ATOM 90 O TYR A 7 -3.101 -1.408 1.160 1.00 0.00 O ATOM 91 CB TYR A 7 -1.968 -0.965 -1.938 1.00 0.00 C ATOM 92 CG TYR A 7 -2.231 -0.774 -3.409 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.003 0.307 -3.852 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.710 -1.687 -4.335 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.255 0.474 -5.218 1.00 0.00 C ATOM 96 CE2 TYR A 7 -1.961 -1.519 -5.701 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.734 -0.438 -6.144 1.00 0.00 C ATOM 98 OH TYR A 7 -2.982 -0.272 -7.491 1.00 0.00 O ATOM 0 H TYR A 7 -3.688 0.553 -0.459 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.815 -2.063 -1.850 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.570 -0.046 -1.507 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.215 -1.739 -1.791 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.404 1.012 -3.139 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.114 -2.521 -3.994 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.852 1.307 -5.559 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.559 -2.223 -6.414 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.547 -0.991 -7.995 1.00 0.00 H new ATOM 108 N ALA A 8 -2.445 -3.234 0.031 1.00 0.00 N ATOM 109 CA ALA A 8 -2.074 -3.966 1.232 1.00 0.00 C ATOM 110 C ALA A 8 -0.795 -4.761 0.993 1.00 0.00 C ATOM 111 O ALA A 8 -0.662 -5.451 -0.018 1.00 0.00 O ATOM 112 CB ALA A 8 -3.202 -4.912 1.646 1.00 0.00 C ATOM 0 H ALA A 8 -2.301 -3.746 -0.839 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.901 -3.248 2.034 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.911 -5.453 2.546 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.105 -4.336 1.845 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.395 -5.622 0.842 1.00 0.00 H new ATOM 118 N TYR A 9 0.139 -4.664 1.927 1.00 0.00 N ATOM 119 CA TYR A 9 1.402 -5.376 1.801 1.00 0.00 C ATOM 120 C TYR A 9 1.164 -6.832 1.435 1.00 0.00 C ATOM 121 O TYR A 9 0.301 -7.493 2.016 1.00 0.00 O ATOM 122 CB TYR A 9 2.187 -5.299 3.108 1.00 0.00 C ATOM 123 CG TYR A 9 3.341 -6.280 3.070 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.149 -6.381 1.931 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.600 -7.087 4.184 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.215 -7.287 1.906 1.00 0.00 C ATOM 127 CE2 TYR A 9 4.667 -7.994 4.160 1.00 0.00 C ATOM 128 CZ TYR A 9 5.474 -8.094 3.020 1.00 0.00 C ATOM 129 OH TYR A 9 6.526 -8.986 2.998 1.00 0.00 O ATOM 0 H TYR A 9 0.048 -4.104 2.774 1.00 0.00 H new ATOM 0 HA TYR A 9 1.979 -4.903 1.007 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.562 -4.287 3.259 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.533 -5.525 3.950 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.949 -5.759 1.071 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.977 -7.010 5.063 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.838 -7.364 1.027 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.867 -8.616 5.020 1.00 0.00 H new ATOM 0 HH TYR A 9 6.718 -9.288 3.910 1.00 0.00 H new ATOM 139 N ASN A 10 1.932 -7.323 0.465 1.00 0.00 N ATOM 140 CA ASN A 10 1.793 -8.700 0.019 1.00 0.00 C ATOM 141 C ASN A 10 3.095 -9.494 0.264 1.00 0.00 C ATOM 142 O ASN A 10 4.009 -9.464 -0.561 1.00 0.00 O ATOM 143 CB ASN A 10 1.441 -8.728 -1.464 1.00 0.00 C ATOM 144 CG ASN A 10 0.462 -9.860 -1.737 1.00 0.00 C ATOM 145 OD1 ASN A 10 0.914 -11.033 -2.086 1.00 0.00 O flip ATOM 146 ND2 ASN A 10 -0.750 -9.670 -1.630 1.00 0.00 N flip ATOM 0 H ASN A 10 2.652 -6.789 -0.022 1.00 0.00 H new ATOM 0 HA ASN A 10 0.993 -9.169 0.593 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.003 -7.775 -1.762 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.344 -8.863 -2.060 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.100 -8.752 -1.357 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.404 -10.431 -1.814 1.00 0.00 H new ATOM 153 N PRO A 11 3.199 -10.192 1.378 1.00 0.00 N ATOM 154 CA PRO A 11 4.411 -10.990 1.726 1.00 0.00 C ATOM 155 C PRO A 11 4.514 -12.271 0.910 1.00 0.00 C ATOM 156 O PRO A 11 5.453 -13.050 1.078 1.00 0.00 O ATOM 157 CB PRO A 11 4.246 -11.292 3.209 1.00 0.00 C ATOM 158 CG PRO A 11 2.784 -11.201 3.489 1.00 0.00 C ATOM 159 CD PRO A 11 2.171 -10.293 2.426 1.00 0.00 C ATOM 0 HA PRO A 11 5.329 -10.446 1.505 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.628 -12.284 3.450 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.804 -10.580 3.816 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.325 -12.189 3.460 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.609 -10.797 4.486 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.245 -10.714 2.033 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.927 -9.313 2.836 1.00 0.00 H new ATOM 167 N VAL A 12 3.546 -12.481 0.028 1.00 0.00 N ATOM 168 CA VAL A 12 3.537 -13.672 -0.808 1.00 0.00 C ATOM 169 C VAL A 12 4.003 -13.324 -2.208 1.00 0.00 C ATOM 170 O VAL A 12 4.405 -14.200 -2.975 1.00 0.00 O ATOM 171 CB VAL A 12 2.131 -14.270 -0.868 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.182 -15.609 -1.608 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.609 -14.491 0.553 1.00 0.00 C ATOM 0 H VAL A 12 2.762 -11.847 -0.126 1.00 0.00 H new ATOM 0 HA VAL A 12 4.215 -14.407 -0.374 1.00 0.00 H new ATOM 0 HB VAL A 12 1.465 -13.587 -1.395 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.181 -16.038 -1.653 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.555 -15.451 -2.620 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.847 -16.292 -1.079 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.607 -14.917 0.510 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.272 -15.176 1.082 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.576 -13.538 1.081 1.00 0.00 H new ATOM 183 N LEU A 13 3.945 -12.038 -2.532 1.00 0.00 N ATOM 184 CA LEU A 13 4.373 -11.569 -3.838 1.00 0.00 C ATOM 185 C LEU A 13 5.684 -10.794 -3.698 1.00 0.00 C ATOM 186 O LEU A 13 6.610 -10.975 -4.488 1.00 0.00 O ATOM 187 CB LEU A 13 3.268 -10.703 -4.482 1.00 0.00 C ATOM 188 CG LEU A 13 3.877 -9.504 -5.222 1.00 0.00 C ATOM 189 CD1 LEU A 13 4.815 -9.997 -6.334 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.770 -8.666 -5.850 1.00 0.00 C ATOM 0 H LEU A 13 3.606 -11.305 -1.908 1.00 0.00 H new ATOM 0 HA LEU A 13 4.548 -12.421 -4.495 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.685 -11.307 -5.177 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.581 -10.351 -3.713 1.00 0.00 H new ATOM 0 HG LEU A 13 4.437 -8.901 -4.507 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.243 -9.141 -6.855 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.616 -10.594 -5.897 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.252 -10.607 -7.041 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.209 -7.817 -6.374 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.208 -9.277 -6.556 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.100 -8.304 -5.070 1.00 0.00 H new ATOM 202 N GLY A 14 5.753 -9.930 -2.676 1.00 0.00 N ATOM 203 CA GLY A 14 6.959 -9.139 -2.426 1.00 0.00 C ATOM 204 C GLY A 14 6.687 -7.629 -2.422 1.00 0.00 C ATOM 205 O GLY A 14 7.611 -6.833 -2.262 1.00 0.00 O ATOM 0 H GLY A 14 4.993 -9.764 -2.016 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.386 -9.429 -1.466 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.703 -9.368 -3.189 1.00 0.00 H new ATOM 209 N ILE A 15 5.426 -7.240 -2.602 1.00 0.00 N ATOM 210 CA ILE A 15 5.061 -5.826 -2.611 1.00 0.00 C ATOM 211 C ILE A 15 3.609 -5.650 -2.190 1.00 0.00 C ATOM 212 O ILE A 15 2.958 -6.609 -1.795 1.00 0.00 O ATOM 213 CB ILE A 15 5.254 -5.231 -4.009 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.494 -6.079 -5.041 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.745 -5.223 -4.360 1.00 0.00 C ATOM 216 CD1 ILE A 15 4.038 -5.194 -6.198 1.00 0.00 C ATOM 0 H ILE A 15 4.645 -7.880 -2.743 1.00 0.00 H new ATOM 0 HA ILE A 15 5.709 -5.306 -1.905 1.00 0.00 H new ATOM 0 HB ILE A 15 4.869 -4.211 -4.022 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.135 -6.878 -5.413 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.632 -6.554 -4.572 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.882 -4.800 -5.355 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.287 -4.620 -3.631 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.128 -6.243 -4.344 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.499 -5.798 -6.928 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.381 -4.411 -5.820 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.907 -4.740 -6.673 1.00 0.00 H new ATOM 228 N CYS A 16 3.110 -4.420 -2.285 1.00 0.00 N ATOM 229 CA CYS A 16 1.732 -4.138 -1.918 1.00 0.00 C ATOM 230 C CYS A 16 0.817 -4.320 -3.122 1.00 0.00 C ATOM 231 O CYS A 16 1.171 -3.960 -4.245 1.00 0.00 O ATOM 232 CB CYS A 16 1.618 -2.708 -1.397 1.00 0.00 C ATOM 233 SG CYS A 16 2.973 -2.375 -0.246 1.00 0.00 S ATOM 0 H CYS A 16 3.638 -3.610 -2.611 1.00 0.00 H new ATOM 0 HA CYS A 16 1.428 -4.833 -1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.651 -2.003 -2.228 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.660 -2.567 -0.897 1.00 0.00 H new ATOM 238 N THR A 17 -0.361 -4.879 -2.873 1.00 0.00 N ATOM 239 CA THR A 17 -1.332 -5.111 -3.941 1.00 0.00 C ATOM 240 C THR A 17 -2.684 -4.527 -3.568 1.00 0.00 C ATOM 241 O THR A 17 -3.019 -4.416 -2.389 1.00 0.00 O ATOM 242 CB THR A 17 -1.486 -6.608 -4.201 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.962 -7.250 -3.026 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.134 -7.192 -4.589 1.00 0.00 C ATOM 0 H THR A 17 -0.668 -5.179 -1.948 1.00 0.00 H new ATOM 0 HA THR A 17 -0.966 -4.621 -4.844 1.00 0.00 H new ATOM 0 HB THR A 17 -2.199 -6.766 -5.010 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.107 -8.202 -3.209 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.239 -8.261 -4.776 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.229 -6.700 -5.491 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.577 -7.034 -3.778 1.00 0.00 H new ATOM 252 N ILE A 18 -3.459 -4.155 -4.577 1.00 0.00 N ATOM 253 CA ILE A 18 -4.767 -3.583 -4.338 1.00 0.00 C ATOM 254 C ILE A 18 -5.630 -4.554 -3.546 1.00 0.00 C ATOM 255 O ILE A 18 -5.703 -5.741 -3.863 1.00 0.00 O ATOM 256 CB ILE A 18 -5.435 -3.245 -5.670 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.517 -2.190 -5.444 1.00 0.00 C ATOM 258 CG2 ILE A 18 -6.073 -4.501 -6.254 1.00 0.00 C ATOM 259 CD1 ILE A 18 -6.934 -1.606 -6.784 1.00 0.00 C ATOM 0 H ILE A 18 -3.203 -4.240 -5.561 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.654 -2.668 -3.756 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.686 -2.860 -6.362 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.377 -2.636 -4.945 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.142 -1.402 -4.791 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.549 -4.259 -7.204 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.305 -5.258 -6.415 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.821 -4.885 -5.561 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.706 -0.853 -6.628 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.071 -1.147 -7.265 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.325 -2.400 -7.421 1.00 0.00 H new ATOM 271 N THR A 19 -6.281 -4.039 -2.517 1.00 0.00 N ATOM 272 CA THR A 19 -7.138 -4.867 -1.681 1.00 0.00 C ATOM 273 C THR A 19 -8.524 -5.000 -2.299 1.00 0.00 C ATOM 274 O THR A 19 -9.048 -4.052 -2.881 1.00 0.00 O ATOM 275 CB THR A 19 -7.254 -4.260 -0.280 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.493 -4.641 0.300 1.00 0.00 O ATOM 277 CG2 THR A 19 -7.175 -2.734 -0.366 1.00 0.00 C ATOM 0 H THR A 19 -6.234 -3.058 -2.240 1.00 0.00 H new ATOM 0 HA THR A 19 -6.690 -5.858 -1.608 1.00 0.00 H new ATOM 0 HB THR A 19 -6.435 -4.626 0.339 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.567 -4.254 1.197 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.258 -2.308 0.634 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.221 -2.443 -0.806 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.989 -2.362 -0.988 1.00 0.00 H new ATOM 285 N LEU A 20 -9.113 -6.184 -2.166 1.00 0.00 N ATOM 286 CA LEU A 20 -10.440 -6.433 -2.715 1.00 0.00 C ATOM 287 C LEU A 20 -11.454 -5.446 -2.153 1.00 0.00 C ATOM 288 O LEU A 20 -12.449 -5.124 -2.802 1.00 0.00 O ATOM 289 CB LEU A 20 -10.879 -7.852 -2.387 1.00 0.00 C ATOM 290 CG LEU A 20 -10.593 -8.757 -3.585 1.00 0.00 C ATOM 291 CD1 LEU A 20 -9.094 -8.740 -3.898 1.00 0.00 C ATOM 292 CD2 LEU A 20 -11.024 -10.176 -3.251 1.00 0.00 C ATOM 0 H LEU A 20 -8.695 -6.981 -1.686 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.390 -6.305 -3.796 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.348 -8.215 -1.507 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -11.942 -7.870 -2.148 1.00 0.00 H new ATOM 0 HG LEU A 20 -11.145 -8.398 -4.453 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.893 -9.386 -4.753 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.783 -7.722 -4.132 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.537 -9.100 -3.033 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -10.823 -10.827 -4.102 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -10.468 -10.530 -2.383 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.091 -10.189 -3.028 1.00 0.00 H new ATOM 304 N SER A 21 -11.192 -4.967 -0.945 1.00 0.00 N ATOM 305 CA SER A 21 -12.089 -4.017 -0.299 1.00 0.00 C ATOM 306 C SER A 21 -12.271 -2.780 -1.171 1.00 0.00 C ATOM 307 O SER A 21 -13.368 -2.228 -1.259 1.00 0.00 O ATOM 308 CB SER A 21 -11.526 -3.605 1.061 1.00 0.00 C ATOM 309 OG SER A 21 -12.410 -2.675 1.673 1.00 0.00 O ATOM 0 H SER A 21 -10.371 -5.218 -0.395 1.00 0.00 H new ATOM 0 HA SER A 21 -13.057 -4.498 -0.158 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.404 -4.481 1.698 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.539 -3.160 0.939 1.00 0.00 H new ATOM 0 HG SER A 21 -12.053 -2.410 2.546 1.00 0.00 H new ATOM 315 N ARG A 22 -11.191 -2.350 -1.813 1.00 0.00 N ATOM 316 CA ARG A 22 -11.242 -1.176 -2.675 1.00 0.00 C ATOM 317 C ARG A 22 -12.263 -1.379 -3.790 1.00 0.00 C ATOM 318 O ARG A 22 -12.979 -0.451 -4.165 1.00 0.00 O ATOM 319 CB ARG A 22 -9.865 -0.911 -3.285 1.00 0.00 C ATOM 320 CG ARG A 22 -9.921 0.368 -4.124 1.00 0.00 C ATOM 321 CD ARG A 22 -8.507 0.767 -4.538 1.00 0.00 C ATOM 322 NE ARG A 22 -8.543 1.935 -5.411 1.00 0.00 N ATOM 323 CZ ARG A 22 -7.425 2.545 -5.787 1.00 0.00 C ATOM 324 NH1 ARG A 22 -6.268 2.104 -5.373 1.00 0.00 N ATOM 325 NH2 ARG A 22 -7.482 3.588 -6.569 1.00 0.00 N ATOM 0 H ARG A 22 -10.275 -2.794 -1.754 1.00 0.00 H new ATOM 0 HA ARG A 22 -11.540 -0.318 -2.072 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -9.119 -0.810 -2.497 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.561 -1.754 -3.906 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.539 0.209 -5.008 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.384 1.171 -3.551 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.910 0.985 -3.653 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.024 -0.064 -5.052 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.442 2.289 -5.738 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.222 1.290 -4.760 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.410 2.573 -5.663 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.385 3.935 -6.892 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.623 4.056 -6.858 1.00 0.00 H new ATOM 339 N ILE A 23 -12.320 -2.597 -4.320 1.00 0.00 N ATOM 340 CA ILE A 23 -13.255 -2.906 -5.395 1.00 0.00 C ATOM 341 C ILE A 23 -14.703 -2.760 -4.916 1.00 0.00 C ATOM 342 O ILE A 23 -15.218 -1.647 -4.808 1.00 0.00 O ATOM 343 CB ILE A 23 -13.009 -4.331 -5.904 1.00 0.00 C ATOM 344 CG1 ILE A 23 -11.515 -4.517 -6.225 1.00 0.00 C ATOM 345 CG2 ILE A 23 -13.846 -4.585 -7.161 1.00 0.00 C ATOM 346 CD1 ILE A 23 -11.045 -3.445 -7.222 1.00 0.00 C ATOM 0 H ILE A 23 -11.735 -3.379 -4.026 1.00 0.00 H new ATOM 0 HA ILE A 23 -13.092 -2.200 -6.209 1.00 0.00 H new ATOM 0 HB ILE A 23 -13.301 -5.043 -5.132 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.929 -4.453 -5.308 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -11.347 -5.510 -6.642 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -13.667 -5.599 -7.518 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -14.903 -4.465 -6.925 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -13.564 -3.872 -7.936 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.987 -3.589 -7.439 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -11.620 -3.529 -8.144 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.195 -2.456 -6.790 1.00 0.00 H new ATOM 358 N GLU A 24 -15.358 -3.885 -4.638 1.00 0.00 N ATOM 359 CA GLU A 24 -16.749 -3.864 -4.182 1.00 0.00 C ATOM 360 C GLU A 24 -17.044 -5.050 -3.266 1.00 0.00 C ATOM 361 O GLU A 24 -17.715 -6.001 -3.666 1.00 0.00 O ATOM 362 CB GLU A 24 -17.696 -3.907 -5.385 1.00 0.00 C ATOM 363 CG GLU A 24 -17.573 -2.607 -6.188 1.00 0.00 C ATOM 364 CD GLU A 24 -18.609 -2.578 -7.307 1.00 0.00 C ATOM 365 OE1 GLU A 24 -19.286 -3.575 -7.491 1.00 0.00 O ATOM 366 OE2 GLU A 24 -18.709 -1.554 -7.963 1.00 0.00 O ATOM 0 H GLU A 24 -14.953 -4.818 -4.719 1.00 0.00 H new ATOM 0 HA GLU A 24 -16.905 -2.942 -3.622 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -17.456 -4.761 -6.018 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -18.723 -4.040 -5.046 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -17.714 -1.750 -5.530 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -16.571 -2.524 -6.608 1.00 0.00 H new ATOM 373 N HIS A 25 -16.542 -4.985 -2.038 1.00 0.00 N ATOM 374 CA HIS A 25 -16.771 -6.054 -1.071 1.00 0.00 C ATOM 375 C HIS A 25 -16.915 -5.487 0.342 1.00 0.00 C ATOM 376 O HIS A 25 -16.056 -5.709 1.198 1.00 0.00 O ATOM 377 CB HIS A 25 -15.616 -7.048 -1.119 1.00 0.00 C ATOM 378 CG HIS A 25 -15.550 -7.667 -2.486 1.00 0.00 C ATOM 379 ND1 HIS A 25 -16.297 -8.782 -2.833 1.00 0.00 N ATOM 380 CD2 HIS A 25 -14.827 -7.338 -3.606 1.00 0.00 C ATOM 381 CE1 HIS A 25 -16.009 -9.082 -4.112 1.00 0.00 C ATOM 382 NE2 HIS A 25 -15.118 -8.233 -4.631 1.00 0.00 N ATOM 0 H HIS A 25 -15.978 -4.210 -1.690 1.00 0.00 H new ATOM 0 HA HIS A 25 -17.699 -6.564 -1.331 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -14.677 -6.544 -0.890 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -15.755 -7.821 -0.363 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -14.137 -6.510 -3.680 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -16.445 -9.909 -4.653 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -14.733 -8.239 -5.576 1.00 0.00 H new ATOM 390 N PRO A 26 -17.974 -4.756 0.596 1.00 0.00 N ATOM 391 CA PRO A 26 -18.231 -4.142 1.934 1.00 0.00 C ATOM 392 C PRO A 26 -18.384 -5.193 3.031 1.00 0.00 C ATOM 393 O PRO A 26 -17.949 -4.991 4.165 1.00 0.00 O ATOM 394 CB PRO A 26 -19.540 -3.365 1.742 1.00 0.00 C ATOM 395 CG PRO A 26 -19.701 -3.213 0.267 1.00 0.00 C ATOM 396 CD PRO A 26 -19.049 -4.438 -0.358 1.00 0.00 C ATOM 0 HA PRO A 26 -17.401 -3.512 2.255 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -20.383 -3.903 2.175 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -19.495 -2.393 2.234 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -20.755 -3.151 -0.006 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -19.226 -2.297 -0.084 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -19.754 -5.263 -0.463 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -18.657 -4.225 -1.353 1.00 0.00 H new ATOM 404 N GLY A 27 -19.013 -6.311 2.684 1.00 0.00 N ATOM 405 CA GLY A 27 -19.226 -7.383 3.649 1.00 0.00 C ATOM 406 C GLY A 27 -17.902 -7.933 4.165 1.00 0.00 C ATOM 407 O GLY A 27 -17.734 -8.143 5.366 1.00 0.00 O ATOM 0 H GLY A 27 -19.381 -6.497 1.751 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -19.818 -7.011 4.485 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -19.799 -8.185 3.184 1.00 0.00 H new ATOM 411 N ASN A 28 -16.963 -8.160 3.251 1.00 0.00 N ATOM 412 CA ASN A 28 -15.657 -8.682 3.629 1.00 0.00 C ATOM 413 C ASN A 28 -14.915 -7.686 4.511 1.00 0.00 C ATOM 414 O ASN A 28 -14.253 -8.069 5.475 1.00 0.00 O ATOM 415 CB ASN A 28 -14.831 -8.977 2.378 1.00 0.00 C ATOM 416 CG ASN A 28 -15.408 -10.180 1.641 1.00 0.00 C ATOM 417 OD1 ASN A 28 -15.856 -10.055 0.501 1.00 0.00 O ATOM 418 ND2 ASN A 28 -15.423 -11.347 2.226 1.00 0.00 N ATOM 0 H ASN A 28 -17.082 -7.992 2.252 1.00 0.00 H new ATOM 0 HA ASN A 28 -15.804 -9.604 4.191 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -14.827 -8.107 1.722 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -13.795 -9.173 2.655 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -15.806 -12.157 1.739 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -15.051 -11.449 3.170 1.00 0.00 H new ATOM 425 N TYR A 29 -15.031 -6.404 4.170 1.00 0.00 N ATOM 426 CA TYR A 29 -14.363 -5.356 4.940 1.00 0.00 C ATOM 427 C TYR A 29 -15.327 -4.212 5.239 1.00 0.00 C ATOM 428 O TYR A 29 -15.207 -3.125 4.674 1.00 0.00 O ATOM 429 CB TYR A 29 -13.163 -4.820 4.156 1.00 0.00 C ATOM 430 CG TYR A 29 -12.279 -5.971 3.747 1.00 0.00 C ATOM 431 CD1 TYR A 29 -12.534 -6.651 2.549 1.00 0.00 C ATOM 432 CD2 TYR A 29 -11.208 -6.362 4.559 1.00 0.00 C ATOM 433 CE1 TYR A 29 -11.716 -7.720 2.164 1.00 0.00 C ATOM 434 CE2 TYR A 29 -10.391 -7.431 4.174 1.00 0.00 C ATOM 435 CZ TYR A 29 -10.645 -8.111 2.977 1.00 0.00 C ATOM 436 OH TYR A 29 -9.840 -9.166 2.597 1.00 0.00 O ATOM 0 H TYR A 29 -15.575 -6.068 3.375 1.00 0.00 H new ATOM 0 HA TYR A 29 -14.022 -5.785 5.883 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -13.503 -4.277 3.274 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -12.601 -4.114 4.767 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -13.361 -6.351 1.923 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -11.012 -5.838 5.483 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -11.911 -8.243 1.240 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -9.564 -7.731 4.801 1.00 0.00 H new ATOM 0 HH TYR A 29 -9.144 -9.306 3.272 1.00 0.00 H new ATOM 446 N ASP A 30 -16.280 -4.463 6.130 1.00 0.00 N ATOM 447 CA ASP A 30 -17.258 -3.445 6.495 1.00 0.00 C ATOM 448 C ASP A 30 -16.566 -2.236 7.114 1.00 0.00 C ATOM 449 O ASP A 30 -16.891 -1.092 6.796 1.00 0.00 O ATOM 450 CB ASP A 30 -18.267 -4.022 7.490 1.00 0.00 C ATOM 451 CG ASP A 30 -19.354 -2.995 7.785 1.00 0.00 C ATOM 452 OD1 ASP A 30 -20.122 -2.701 6.884 1.00 0.00 O ATOM 453 OD2 ASP A 30 -19.404 -2.518 8.907 1.00 0.00 O ATOM 0 H ASP A 30 -16.396 -5.356 6.610 1.00 0.00 H new ATOM 0 HA ASP A 30 -17.779 -3.129 5.592 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -18.713 -4.929 7.083 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -17.760 -4.303 8.413 1.00 0.00 H new ATOM 458 N TYR A 31 -15.609 -2.497 7.999 1.00 0.00 N ATOM 459 CA TYR A 31 -14.876 -1.421 8.657 1.00 0.00 C ATOM 460 C TYR A 31 -14.501 -0.336 7.654 1.00 0.00 C ATOM 461 O TYR A 31 -13.911 -0.672 6.640 1.00 0.00 O ATOM 462 CB TYR A 31 -13.609 -1.977 9.309 1.00 0.00 C ATOM 463 CG TYR A 31 -13.989 -2.958 10.392 1.00 0.00 C ATOM 464 CD1 TYR A 31 -14.190 -2.512 11.703 1.00 0.00 C ATOM 465 CD2 TYR A 31 -14.140 -4.316 10.083 1.00 0.00 C ATOM 466 CE1 TYR A 31 -14.542 -3.422 12.707 1.00 0.00 C ATOM 467 CE2 TYR A 31 -14.492 -5.226 11.088 1.00 0.00 C ATOM 468 CZ TYR A 31 -14.693 -4.780 12.399 1.00 0.00 C ATOM 469 OH TYR A 31 -15.039 -5.677 13.388 1.00 0.00 O ATOM 470 OXT TYR A 31 -14.809 0.816 7.914 1.00 0.00 O ATOM 0 H TYR A 31 -15.324 -3.437 8.276 1.00 0.00 H new ATOM 0 HA TYR A 31 -15.517 -0.984 9.423 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -12.987 -2.468 8.560 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -13.018 -1.164 9.731 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -14.073 -1.465 11.941 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -13.985 -4.661 9.071 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -14.697 -3.077 13.719 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -14.608 -6.273 10.851 1.00 0.00 H new ATOM 0 HH TYR A 31 -15.103 -6.577 13.005 1.00 0.00 H new TER 480 TYR A 31