USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 235 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 TYR OH : rot -97:sc= 1.13 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.267 K(o=1.4,f=-4.3!) USER MOD Set 2.1: A 4 HIS :FLIP no HD1:sc= -4.27 F(o=-5.2!,f=-4.3) USER MOD Set 2.2: A 5 TYR OH : rot 91:sc= 0.00861 USER MOD Set 3.1: A 2 GLN : amide:sc= -0.904 K(o=-0.9,f=-7.8!) USER MOD Set 3.2: A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 1 THR N :NH3+ -123:sc= 0.877 (180deg=0.00364) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.267 USER MOD Single : A 7 GLN : amide:sc= -0.23 X(o=-0.23,f=-0.56) USER MOD Single : A 13 TYR OH : rot 87:sc= 0.387 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 52:sc= 0.267 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.185 K(o=-0.18,f=-2.6!) USER MOD Single : A 29 ASN :FLIP amide:sc= -4.48 F(o=-5.3!,f=-4.5) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.509 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.457 7.405 1.694 1.00 0.00 N ATOM 2 CA THR A 1 -7.348 5.927 1.544 1.00 0.00 C ATOM 3 C THR A 1 -6.699 5.592 0.209 1.00 0.00 C ATOM 4 O THR A 1 -6.481 6.461 -0.613 1.00 0.00 O ATOM 5 CB THR A 1 -8.724 5.277 1.590 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.643 6.362 1.633 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.940 4.504 2.887 1.00 0.00 C ATOM 0 H1 THR A 1 -6.969 7.703 2.563 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.018 7.870 0.874 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.460 7.675 1.750 1.00 0.00 H new ATOM 0 HA THR A 1 -6.742 5.547 2.366 1.00 0.00 H new ATOM 0 HB THR A 1 -8.839 4.598 0.745 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.559 6.014 1.663 1.00 0.00 H new ATOM 0 HG21 THR A 1 -9.933 4.055 2.882 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.188 3.720 2.973 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.854 5.184 3.735 1.00 0.00 H new ATOM 17 N GLN A 2 -6.400 4.331 0.028 1.00 0.00 N ATOM 18 CA GLN A 2 -5.777 3.892 -1.250 1.00 0.00 C ATOM 19 C GLN A 2 -6.789 3.077 -2.049 1.00 0.00 C ATOM 20 O GLN A 2 -7.982 3.193 -1.841 1.00 0.00 O ATOM 21 CB GLN A 2 -4.541 3.014 -0.926 1.00 0.00 C ATOM 22 CG GLN A 2 -3.249 3.588 -1.557 1.00 0.00 C ATOM 23 CD GLN A 2 -3.476 4.062 -3.002 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.723 3.284 -3.896 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.399 5.339 -3.263 1.00 0.00 N ATOM 0 H GLN A 2 -6.561 3.590 0.710 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.470 4.759 -1.835 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.418 2.944 0.155 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.707 2.002 -1.294 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.890 4.422 -0.954 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -2.469 2.826 -1.543 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.191 6.001 -2.515 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.547 5.675 -4.215 1.00 0.00 H new ATOM 34 N SER A 3 -6.299 2.280 -2.945 1.00 0.00 N ATOM 35 CA SER A 3 -7.226 1.441 -3.765 1.00 0.00 C ATOM 36 C SER A 3 -6.634 0.049 -4.012 1.00 0.00 C ATOM 37 O SER A 3 -5.455 -0.167 -3.820 1.00 0.00 O ATOM 38 CB SER A 3 -7.450 2.127 -5.098 1.00 0.00 C ATOM 39 OG SER A 3 -6.780 3.372 -4.966 1.00 0.00 O ATOM 0 H SER A 3 -5.306 2.167 -3.151 1.00 0.00 H new ATOM 0 HA SER A 3 -8.166 1.325 -3.226 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.042 1.541 -5.921 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.512 2.266 -5.301 1.00 0.00 H new ATOM 0 HG SER A 3 -6.875 3.884 -5.796 1.00 0.00 H new ATOM 45 N HIS A 4 -7.472 -0.873 -4.427 1.00 0.00 N ATOM 46 CA HIS A 4 -6.966 -2.248 -4.704 1.00 0.00 C ATOM 47 C HIS A 4 -5.690 -2.113 -5.550 1.00 0.00 C ATOM 48 O HIS A 4 -5.642 -1.302 -6.451 1.00 0.00 O ATOM 49 CB HIS A 4 -8.051 -3.019 -5.472 1.00 0.00 C ATOM 50 CG HIS A 4 -7.680 -4.506 -5.607 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.653 -5.238 -5.028 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.334 -5.338 -6.276 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.761 -6.533 -5.406 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.837 -6.503 -6.181 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.470 -0.732 -4.583 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.737 -2.788 -3.785 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.005 -2.924 -4.954 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.181 -2.582 -6.462 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.210 -5.096 -6.860 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.134 -7.373 -5.145 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.222 -7.324 -6.648 1.00 0.00 H new ATOM 62 N TYR A 5 -4.685 -2.889 -5.233 1.00 0.00 N ATOM 63 CA TYR A 5 -3.390 -2.765 -5.976 1.00 0.00 C ATOM 64 C TYR A 5 -2.845 -1.361 -5.729 1.00 0.00 C ATOM 65 O TYR A 5 -2.230 -0.763 -6.589 1.00 0.00 O ATOM 66 CB TYR A 5 -3.575 -2.972 -7.492 1.00 0.00 C ATOM 67 CG TYR A 5 -4.323 -4.263 -7.777 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.712 -5.469 -7.553 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.610 -4.241 -8.269 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.373 -6.651 -7.811 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.278 -5.423 -8.532 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.663 -6.638 -8.305 1.00 0.00 C ATOM 73 OH TYR A 5 -6.322 -7.819 -8.576 1.00 0.00 O ATOM 0 H TYR A 5 -4.702 -3.597 -4.499 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.704 -3.534 -5.620 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.123 -2.129 -7.914 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.601 -2.996 -7.981 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.702 -5.494 -7.170 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.100 -3.296 -8.450 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.879 -7.593 -7.626 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.287 -5.395 -8.917 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.824 -8.103 -7.784 1.00 0.00 H new ATOM 83 N GLY A 6 -3.096 -0.869 -4.541 1.00 0.00 N ATOM 84 CA GLY A 6 -2.646 0.501 -4.193 1.00 0.00 C ATOM 85 C GLY A 6 -1.385 0.497 -3.324 1.00 0.00 C ATOM 86 O GLY A 6 -1.157 -0.411 -2.552 1.00 0.00 O ATOM 0 H GLY A 6 -3.594 -1.363 -3.801 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.452 1.060 -5.108 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.446 1.021 -3.666 1.00 0.00 H new ATOM 90 N GLN A 7 -0.602 1.528 -3.470 1.00 0.00 N ATOM 91 CA GLN A 7 0.644 1.634 -2.664 1.00 0.00 C ATOM 92 C GLN A 7 0.329 2.178 -1.270 1.00 0.00 C ATOM 93 O GLN A 7 0.123 3.365 -1.106 1.00 0.00 O ATOM 94 CB GLN A 7 1.595 2.605 -3.360 1.00 0.00 C ATOM 95 CG GLN A 7 2.850 2.768 -2.500 1.00 0.00 C ATOM 96 CD GLN A 7 3.924 3.502 -3.291 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.640 4.280 -4.179 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.171 3.281 -2.998 1.00 0.00 N ATOM 0 H GLN A 7 -0.771 2.302 -4.113 1.00 0.00 H new ATOM 0 HA GLN A 7 1.096 0.646 -2.572 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.861 2.230 -4.348 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.109 3.570 -3.506 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.611 3.322 -1.592 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.218 1.791 -2.189 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.412 2.628 -2.252 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.909 3.761 -3.514 1.00 0.00 H new ATOM 107 N CYS A 8 0.297 1.317 -0.291 1.00 0.00 N ATOM 108 CA CYS A 8 0.010 1.801 1.068 1.00 0.00 C ATOM 109 C CYS A 8 1.297 2.177 1.775 1.00 0.00 C ATOM 110 O CYS A 8 1.294 2.987 2.679 1.00 0.00 O ATOM 111 CB CYS A 8 -0.663 0.694 1.859 1.00 0.00 C ATOM 112 SG CYS A 8 -0.106 -1.005 1.571 1.00 0.00 S ATOM 0 H CYS A 8 0.456 0.313 -0.380 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.638 2.675 0.999 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.535 0.914 2.919 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.732 0.736 1.652 1.00 0.00 H new ATOM 117 N GLY A 9 2.382 1.583 1.359 1.00 0.00 N ATOM 118 CA GLY A 9 3.665 1.905 2.033 1.00 0.00 C ATOM 119 C GLY A 9 4.870 1.713 1.110 1.00 0.00 C ATOM 120 O GLY A 9 4.728 1.398 -0.055 1.00 0.00 O ATOM 0 H GLY A 9 2.434 0.904 0.599 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.640 2.937 2.384 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.780 1.272 2.913 1.00 0.00 H new ATOM 124 N GLY A 10 6.034 1.909 1.675 1.00 0.00 N ATOM 125 CA GLY A 10 7.280 1.771 0.889 1.00 0.00 C ATOM 126 C GLY A 10 8.106 3.056 0.998 1.00 0.00 C ATOM 127 O GLY A 10 7.577 4.142 0.867 1.00 0.00 O ATOM 0 H GLY A 10 6.168 2.160 2.655 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.859 0.923 1.254 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.042 1.568 -0.155 1.00 0.00 H new ATOM 131 N ILE A 11 9.377 2.911 1.241 1.00 0.00 N ATOM 132 CA ILE A 11 10.230 4.122 1.369 1.00 0.00 C ATOM 133 C ILE A 11 9.913 5.113 0.256 1.00 0.00 C ATOM 134 O ILE A 11 9.559 4.733 -0.843 1.00 0.00 O ATOM 135 CB ILE A 11 11.700 3.713 1.300 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.976 2.725 2.437 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.590 4.956 1.479 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.429 2.269 2.368 1.00 0.00 C ATOM 0 H ILE A 11 9.857 2.018 1.355 1.00 0.00 H new ATOM 0 HA ILE A 11 10.029 4.602 2.327 1.00 0.00 H new ATOM 0 HB ILE A 11 11.918 3.254 0.336 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.776 3.196 3.400 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.309 1.866 2.358 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.639 4.663 1.430 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.376 5.674 0.687 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.386 5.413 2.447 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.628 1.566 3.176 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.613 1.782 1.410 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.087 3.133 2.468 1.00 0.00 H new ATOM 150 N GLY A 12 10.053 6.364 0.569 1.00 0.00 N ATOM 151 CA GLY A 12 9.749 7.409 -0.436 1.00 0.00 C ATOM 152 C GLY A 12 8.241 7.709 -0.472 1.00 0.00 C ATOM 153 O GLY A 12 7.818 8.732 -0.976 1.00 0.00 O ATOM 0 H GLY A 12 10.365 6.708 1.477 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.300 8.319 -0.199 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.083 7.081 -1.421 1.00 0.00 H new ATOM 157 N TYR A 13 7.467 6.808 0.074 1.00 0.00 N ATOM 158 CA TYR A 13 5.986 7.010 0.083 1.00 0.00 C ATOM 159 C TYR A 13 5.583 7.960 1.215 1.00 0.00 C ATOM 160 O TYR A 13 6.111 7.885 2.307 1.00 0.00 O ATOM 161 CB TYR A 13 5.307 5.651 0.295 1.00 0.00 C ATOM 162 CG TYR A 13 3.791 5.781 0.075 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.287 6.074 -1.177 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.907 5.602 1.125 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.925 6.183 -1.375 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.551 5.713 0.923 1.00 0.00 C ATOM 167 CZ TYR A 13 1.048 6.002 -0.327 1.00 0.00 C ATOM 168 OH TYR A 13 -0.314 6.102 -0.526 1.00 0.00 O ATOM 0 H TYR A 13 7.792 5.946 0.512 1.00 0.00 H new ATOM 0 HA TYR A 13 5.675 7.447 -0.866 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.721 4.916 -0.396 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.507 5.289 1.303 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.963 6.219 -2.007 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.285 5.373 2.111 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.544 6.412 -2.359 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.874 5.572 1.752 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.668 5.233 -0.809 1.00 0.00 H new ATOM 178 N SER A 14 4.652 8.834 0.921 1.00 0.00 N ATOM 179 CA SER A 14 4.185 9.801 1.959 1.00 0.00 C ATOM 180 C SER A 14 2.658 9.818 2.008 1.00 0.00 C ATOM 181 O SER A 14 2.061 10.660 2.650 1.00 0.00 O ATOM 182 CB SER A 14 4.693 11.201 1.601 1.00 0.00 C ATOM 183 OG SER A 14 4.539 11.276 0.192 1.00 0.00 O ATOM 0 H SER A 14 4.198 8.919 0.012 1.00 0.00 H new ATOM 0 HA SER A 14 4.571 9.499 2.933 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.116 11.976 2.107 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.734 11.335 1.896 1.00 0.00 H new ATOM 0 HG SER A 14 4.843 12.152 -0.124 1.00 0.00 H new ATOM 189 N GLY A 15 2.058 8.883 1.327 1.00 0.00 N ATOM 190 CA GLY A 15 0.579 8.822 1.317 1.00 0.00 C ATOM 191 C GLY A 15 0.059 7.986 2.500 1.00 0.00 C ATOM 192 O GLY A 15 0.831 7.450 3.272 1.00 0.00 O ATOM 0 H GLY A 15 2.530 8.163 0.780 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.168 9.830 1.370 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.235 8.387 0.379 1.00 0.00 H new ATOM 196 N PRO A 16 -1.248 7.899 2.616 1.00 0.00 N ATOM 197 CA PRO A 16 -1.868 7.133 3.691 1.00 0.00 C ATOM 198 C PRO A 16 -1.561 5.652 3.545 1.00 0.00 C ATOM 199 O PRO A 16 -1.308 5.172 2.459 1.00 0.00 O ATOM 200 CB PRO A 16 -3.377 7.357 3.533 1.00 0.00 C ATOM 201 CG PRO A 16 -3.584 8.178 2.235 1.00 0.00 C ATOM 202 CD PRO A 16 -2.189 8.548 1.693 1.00 0.00 C ATOM 0 HA PRO A 16 -1.497 7.449 4.666 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.903 6.404 3.474 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.779 7.891 4.394 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.140 7.597 1.499 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.167 9.076 2.438 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.053 8.191 0.672 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.045 9.628 1.675 1.00 0.00 H new ATOM 210 N THR A 17 -1.611 4.963 4.639 1.00 0.00 N ATOM 211 CA THR A 17 -1.319 3.500 4.610 1.00 0.00 C ATOM 212 C THR A 17 -2.593 2.710 4.903 1.00 0.00 C ATOM 213 O THR A 17 -2.546 1.628 5.457 1.00 0.00 O ATOM 214 CB THR A 17 -0.250 3.182 5.660 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.853 3.506 6.909 1.00 0.00 O ATOM 216 CG2 THR A 17 0.952 4.120 5.532 1.00 0.00 C ATOM 0 H THR A 17 -1.841 5.343 5.557 1.00 0.00 H new ATOM 0 HA THR A 17 -0.953 3.218 3.622 1.00 0.00 H new ATOM 0 HB THR A 17 0.081 2.149 5.554 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.220 3.324 7.635 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.692 3.868 6.291 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.395 4.010 4.542 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.626 5.151 5.671 1.00 0.00 H new ATOM 224 N VAL A 18 -3.707 3.280 4.523 1.00 0.00 N ATOM 225 CA VAL A 18 -5.010 2.593 4.741 1.00 0.00 C ATOM 226 C VAL A 18 -5.578 2.145 3.399 1.00 0.00 C ATOM 227 O VAL A 18 -5.973 2.958 2.587 1.00 0.00 O ATOM 228 CB VAL A 18 -5.988 3.564 5.398 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.178 2.771 5.942 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.289 4.284 6.552 1.00 0.00 C ATOM 0 H VAL A 18 -3.768 4.192 4.071 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.861 1.726 5.385 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.331 4.297 4.668 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.885 3.453 6.414 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.671 2.247 5.123 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.827 2.046 6.677 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.985 4.978 7.023 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.953 3.553 7.287 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.430 4.835 6.170 1.00 0.00 H new ATOM 240 N CYS A 19 -5.613 0.864 3.195 1.00 0.00 N ATOM 241 CA CYS A 19 -6.138 0.351 1.905 1.00 0.00 C ATOM 242 C CYS A 19 -7.662 0.403 1.883 1.00 0.00 C ATOM 243 O CYS A 19 -8.308 0.216 2.896 1.00 0.00 O ATOM 244 CB CYS A 19 -5.687 -1.078 1.725 1.00 0.00 C ATOM 245 SG CYS A 19 -3.996 -1.495 2.223 1.00 0.00 S ATOM 0 H CYS A 19 -5.304 0.154 3.859 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.757 0.975 1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.369 -1.718 2.284 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.800 -1.335 0.672 1.00 0.00 H new ATOM 250 N ALA A 20 -8.206 0.659 0.724 1.00 0.00 N ATOM 251 CA ALA A 20 -9.687 0.717 0.609 1.00 0.00 C ATOM 252 C ALA A 20 -10.314 -0.458 1.362 1.00 0.00 C ATOM 253 O ALA A 20 -9.770 -1.540 1.383 1.00 0.00 O ATOM 254 CB ALA A 20 -10.067 0.633 -0.873 1.00 0.00 C ATOM 0 H ALA A 20 -7.692 0.829 -0.140 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.053 1.649 1.039 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.152 0.674 -0.973 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.621 1.469 -1.411 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.699 -0.305 -1.290 1.00 0.00 H new ATOM 260 N SER A 21 -11.442 -0.225 1.969 1.00 0.00 N ATOM 261 CA SER A 21 -12.097 -1.333 2.720 1.00 0.00 C ATOM 262 C SER A 21 -12.162 -2.591 1.852 1.00 0.00 C ATOM 263 O SER A 21 -12.405 -2.518 0.663 1.00 0.00 O ATOM 264 CB SER A 21 -13.510 -0.913 3.107 1.00 0.00 C ATOM 265 OG SER A 21 -13.321 -0.003 4.180 1.00 0.00 O ATOM 0 H SER A 21 -11.934 0.669 1.980 1.00 0.00 H new ATOM 0 HA SER A 21 -11.516 -1.549 3.616 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.028 -0.442 2.272 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.111 -1.770 3.412 1.00 0.00 H new ATOM 0 HG SER A 21 -14.192 0.321 4.492 1.00 0.00 H new ATOM 271 N GLY A 22 -11.942 -3.719 2.466 1.00 0.00 N ATOM 272 CA GLY A 22 -11.983 -4.994 1.702 1.00 0.00 C ATOM 273 C GLY A 22 -10.564 -5.485 1.375 1.00 0.00 C ATOM 274 O GLY A 22 -10.335 -6.668 1.213 1.00 0.00 O ATOM 0 H GLY A 22 -11.736 -3.813 3.461 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.510 -5.752 2.281 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.544 -4.851 0.779 1.00 0.00 H new ATOM 278 N THR A 23 -9.646 -4.556 1.285 1.00 0.00 N ATOM 279 CA THR A 23 -8.233 -4.928 0.973 1.00 0.00 C ATOM 280 C THR A 23 -7.345 -4.711 2.191 1.00 0.00 C ATOM 281 O THR A 23 -7.758 -4.125 3.172 1.00 0.00 O ATOM 282 CB THR A 23 -7.724 -4.046 -0.171 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.505 -2.859 -0.095 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.045 -4.654 -1.528 1.00 0.00 C ATOM 0 H THR A 23 -9.814 -3.558 1.414 1.00 0.00 H new ATOM 0 HA THR A 23 -8.200 -5.980 0.688 1.00 0.00 H new ATOM 0 HB THR A 23 -6.647 -3.907 -0.081 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.467 -2.500 0.816 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.670 -4.002 -2.317 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.571 -5.632 -1.610 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.125 -4.764 -1.631 1.00 0.00 H new ATOM 292 N THR A 24 -6.142 -5.193 2.098 1.00 0.00 N ATOM 293 CA THR A 24 -5.189 -5.019 3.227 1.00 0.00 C ATOM 294 C THR A 24 -3.813 -4.697 2.685 1.00 0.00 C ATOM 295 O THR A 24 -3.484 -5.069 1.580 1.00 0.00 O ATOM 296 CB THR A 24 -5.114 -6.301 4.044 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.545 -7.329 3.158 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.123 -6.286 5.182 1.00 0.00 C ATOM 0 H THR A 24 -5.776 -5.699 1.292 1.00 0.00 H new ATOM 0 HA THR A 24 -5.536 -4.203 3.861 1.00 0.00 H new ATOM 0 HB THR A 24 -4.111 -6.430 4.450 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.520 -8.192 3.622 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.047 -7.214 5.748 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.917 -5.442 5.840 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.130 -6.191 4.775 1.00 0.00 H new ATOM 306 N CYS A 25 -3.031 -4.040 3.485 1.00 0.00 N ATOM 307 CA CYS A 25 -1.667 -3.651 3.019 1.00 0.00 C ATOM 308 C CYS A 25 -0.726 -4.853 3.010 1.00 0.00 C ATOM 309 O CYS A 25 -0.799 -5.711 3.869 1.00 0.00 O ATOM 310 CB CYS A 25 -1.104 -2.587 3.964 1.00 0.00 C ATOM 311 SG CYS A 25 0.369 -1.685 3.417 1.00 0.00 S ATOM 0 H CYS A 25 -3.269 -3.754 4.435 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.745 -3.263 2.003 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.892 -1.859 4.160 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.871 -3.069 4.914 1.00 0.00 H new ATOM 316 N GLN A 26 0.135 -4.889 2.027 1.00 0.00 N ATOM 317 CA GLN A 26 1.102 -6.009 1.941 1.00 0.00 C ATOM 318 C GLN A 26 2.451 -5.501 1.432 1.00 0.00 C ATOM 319 O GLN A 26 2.603 -5.177 0.264 1.00 0.00 O ATOM 320 CB GLN A 26 0.558 -7.063 0.978 1.00 0.00 C ATOM 321 CG GLN A 26 -0.717 -7.672 1.565 1.00 0.00 C ATOM 322 CD GLN A 26 -1.079 -8.932 0.781 1.00 0.00 C ATOM 323 OE1 GLN A 26 -0.342 -9.378 -0.075 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.209 -9.538 1.039 1.00 0.00 N ATOM 0 H GLN A 26 0.206 -4.192 1.286 1.00 0.00 H new ATOM 0 HA GLN A 26 1.240 -6.444 2.931 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.347 -6.612 0.008 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.304 -7.841 0.812 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.568 -7.914 2.617 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.534 -6.952 1.517 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.833 -9.169 1.757 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.466 -10.379 0.523 1.00 0.00 H new ATOM 333 N VAL A 27 3.403 -5.427 2.325 1.00 0.00 N ATOM 334 CA VAL A 27 4.747 -4.951 1.919 1.00 0.00 C ATOM 335 C VAL A 27 5.197 -5.678 0.663 1.00 0.00 C ATOM 336 O VAL A 27 5.118 -6.890 0.587 1.00 0.00 O ATOM 337 CB VAL A 27 5.740 -5.230 3.046 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.127 -4.735 2.626 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.298 -4.482 4.304 1.00 0.00 C ATOM 0 H VAL A 27 3.304 -5.675 3.310 1.00 0.00 H new ATOM 0 HA VAL A 27 4.704 -3.881 1.717 1.00 0.00 H new ATOM 0 HB VAL A 27 5.776 -6.300 3.249 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.841 -4.931 3.426 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.442 -5.258 1.723 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.087 -3.664 2.430 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.004 -4.678 5.111 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.269 -3.412 4.100 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.305 -4.822 4.600 1.00 0.00 H new ATOM 349 N LEU A 28 5.657 -4.927 -0.297 1.00 0.00 N ATOM 350 CA LEU A 28 6.113 -5.563 -1.556 1.00 0.00 C ATOM 351 C LEU A 28 7.639 -5.628 -1.518 1.00 0.00 C ATOM 352 O LEU A 28 8.242 -6.648 -1.778 1.00 0.00 O ATOM 353 CB LEU A 28 5.698 -4.661 -2.737 1.00 0.00 C ATOM 354 CG LEU A 28 5.514 -5.475 -4.053 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.602 -6.502 -4.222 1.00 0.00 C ATOM 356 CD2 LEU A 28 4.155 -6.158 -4.036 1.00 0.00 C ATOM 0 H LEU A 28 5.735 -3.911 -0.263 1.00 0.00 H new ATOM 0 HA LEU A 28 5.681 -6.557 -1.667 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.767 -4.149 -2.493 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.454 -3.891 -2.889 1.00 0.00 H new ATOM 0 HG LEU A 28 5.574 -4.785 -4.895 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.443 -7.051 -5.150 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.571 -6.003 -4.257 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.581 -7.196 -3.381 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.023 -6.728 -4.955 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.096 -6.830 -3.180 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.370 -5.405 -3.960 1.00 0.00 H new ATOM 368 N ASN A 29 8.214 -4.503 -1.193 1.00 0.00 N ATOM 369 CA ASN A 29 9.693 -4.397 -1.111 1.00 0.00 C ATOM 370 C ASN A 29 10.032 -3.115 -0.279 1.00 0.00 C ATOM 371 O ASN A 29 9.142 -2.340 0.005 1.00 0.00 O ATOM 372 CB ASN A 29 10.241 -4.344 -2.546 1.00 0.00 C ATOM 373 CG ASN A 29 9.508 -3.266 -3.353 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.575 -3.624 -4.213 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 9.774 -2.088 -3.212 1.00 0.00 N flip ATOM 0 H ASN A 29 7.712 -3.642 -0.978 1.00 0.00 H new ATOM 0 HA ASN A 29 10.154 -5.250 -0.612 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.310 -4.131 -2.527 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.118 -5.315 -3.026 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.495 -1.804 -2.548 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.276 -1.384 -3.757 1.00 0.00 H new ATOM 382 N PRO A 30 11.299 -2.900 0.104 1.00 0.00 N ATOM 383 CA PRO A 30 11.644 -1.742 0.952 1.00 0.00 C ATOM 384 C PRO A 30 11.469 -0.401 0.227 1.00 0.00 C ATOM 385 O PRO A 30 12.105 0.575 0.568 1.00 0.00 O ATOM 386 CB PRO A 30 13.120 -1.961 1.332 1.00 0.00 C ATOM 387 CG PRO A 30 13.535 -3.348 0.754 1.00 0.00 C ATOM 388 CD PRO A 30 12.458 -3.739 -0.261 1.00 0.00 C ATOM 0 HA PRO A 30 10.984 -1.685 1.817 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.746 -1.169 0.922 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.247 -1.940 2.414 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.514 -3.292 0.278 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.608 -4.092 1.547 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.784 -3.546 -1.283 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.218 -4.800 -0.198 1.00 0.00 H new ATOM 396 N TYR A 31 10.618 -0.382 -0.756 1.00 0.00 N ATOM 397 CA TYR A 31 10.376 0.885 -1.492 1.00 0.00 C ATOM 398 C TYR A 31 8.989 0.848 -2.128 1.00 0.00 C ATOM 399 O TYR A 31 8.681 1.637 -3.001 1.00 0.00 O ATOM 400 CB TYR A 31 11.418 1.011 -2.597 1.00 0.00 C ATOM 401 CG TYR A 31 12.773 1.377 -1.990 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.630 0.389 -1.546 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.158 2.697 -1.874 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.852 0.716 -1.000 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.383 3.024 -1.327 1.00 0.00 C ATOM 406 CZ TYR A 31 15.238 2.035 -0.885 1.00 0.00 C ATOM 407 OH TYR A 31 16.461 2.362 -0.335 1.00 0.00 O ATOM 0 H TYR A 31 10.081 -1.186 -1.081 1.00 0.00 H new ATOM 0 HA TYR A 31 10.442 1.729 -0.806 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.496 0.072 -3.145 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.112 1.773 -3.313 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.340 -0.648 -1.627 1.00 0.00 H new ATOM 0 HD2 TYR A 31 12.496 3.480 -2.214 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.513 -0.067 -0.659 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.674 4.061 -1.245 1.00 0.00 H new ATOM 0 HH TYR A 31 16.569 3.336 -0.333 1.00 0.00 H new ATOM 417 N TYR A 32 8.174 -0.063 -1.663 1.00 0.00 N ATOM 418 CA TYR A 32 6.821 -0.205 -2.260 1.00 0.00 C ATOM 419 C TYR A 32 5.996 -1.243 -1.491 1.00 0.00 C ATOM 420 O TYR A 32 6.479 -2.318 -1.200 1.00 0.00 O ATOM 421 CB TYR A 32 7.027 -0.719 -3.687 1.00 0.00 C ATOM 422 CG TYR A 32 5.722 -0.749 -4.476 1.00 0.00 C ATOM 423 CD1 TYR A 32 5.052 0.413 -4.796 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.204 -1.948 -4.889 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.877 0.361 -5.521 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.045 -2.008 -5.602 1.00 0.00 C ATOM 427 CZ TYR A 32 3.362 -0.855 -5.928 1.00 0.00 C ATOM 428 OH TYR A 32 2.187 -0.915 -6.647 1.00 0.00 O ATOM 0 H TYR A 32 8.388 -0.708 -0.902 1.00 0.00 H new ATOM 0 HA TYR A 32 6.294 0.749 -2.230 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.747 -0.083 -4.201 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.454 -1.721 -3.653 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.447 1.367 -4.479 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.724 -2.862 -4.645 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.359 1.275 -5.771 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.658 -2.966 -5.915 1.00 0.00 H new ATOM 0 HH TYR A 32 1.440 -1.096 -6.039 1.00 0.00 H new ATOM 438 N SER A 33 4.781 -0.896 -1.165 1.00 0.00 N ATOM 439 CA SER A 33 3.902 -1.870 -0.455 1.00 0.00 C ATOM 440 C SER A 33 2.523 -1.835 -1.083 1.00 0.00 C ATOM 441 O SER A 33 1.812 -0.846 -0.965 1.00 0.00 O ATOM 442 CB SER A 33 3.783 -1.509 1.002 1.00 0.00 C ATOM 443 OG SER A 33 5.107 -1.609 1.503 1.00 0.00 O ATOM 0 H SER A 33 4.360 0.013 -1.358 1.00 0.00 H new ATOM 0 HA SER A 33 4.337 -2.866 -0.539 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.385 -0.502 1.130 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.109 -2.187 1.525 1.00 0.00 H new ATOM 0 HG SER A 33 5.114 -1.385 2.457 1.00 0.00 H new ATOM 449 N GLN A 34 2.167 -2.929 -1.696 1.00 0.00 N ATOM 450 CA GLN A 34 0.849 -3.001 -2.416 1.00 0.00 C ATOM 451 C GLN A 34 -0.261 -3.603 -1.533 1.00 0.00 C ATOM 452 O GLN A 34 0.000 -4.420 -0.681 1.00 0.00 O ATOM 453 CB GLN A 34 1.069 -3.899 -3.655 1.00 0.00 C ATOM 454 CG GLN A 34 -0.206 -3.987 -4.519 1.00 0.00 C ATOM 455 CD GLN A 34 -0.063 -3.092 -5.747 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.100 -1.894 -5.640 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.125 -3.633 -6.930 1.00 0.00 N ATOM 0 H GLN A 34 2.727 -3.781 -1.734 1.00 0.00 H new ATOM 0 HA GLN A 34 0.524 -1.997 -2.688 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.889 -3.502 -4.253 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.363 -4.898 -3.334 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.376 -5.018 -4.828 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.074 -3.682 -3.935 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.262 -4.639 -7.024 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.037 -3.050 -7.763 1.00 0.00 H new ATOM 466 N CYS A 35 -1.486 -3.160 -1.763 1.00 0.00 N ATOM 467 CA CYS A 35 -2.638 -3.713 -0.988 1.00 0.00 C ATOM 468 C CYS A 35 -3.444 -4.668 -1.866 1.00 0.00 C ATOM 469 O CYS A 35 -3.943 -4.272 -2.900 1.00 0.00 O ATOM 470 CB CYS A 35 -3.570 -2.587 -0.560 1.00 0.00 C ATOM 471 SG CYS A 35 -2.914 -1.315 0.524 1.00 0.00 S ATOM 0 H CYS A 35 -1.727 -2.445 -2.450 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.242 -4.233 -0.116 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.940 -2.099 -1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.431 -3.036 -0.065 1.00 0.00 H new ATOM 476 N LEU A 36 -3.585 -5.892 -1.419 1.00 0.00 N ATOM 477 CA LEU A 36 -4.349 -6.895 -2.232 1.00 0.00 C ATOM 478 C LEU A 36 -5.563 -7.390 -1.445 1.00 0.00 C ATOM 479 O LEU A 36 -5.396 -7.573 -0.250 1.00 0.00 O ATOM 480 CB LEU A 36 -3.458 -8.096 -2.562 1.00 0.00 C ATOM 481 CG LEU A 36 -2.238 -7.692 -3.446 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.645 -6.741 -4.599 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.131 -7.035 -2.589 1.00 0.00 C ATOM 484 OXT LEU A 36 -6.588 -7.563 -2.083 1.00 0.00 O ATOM 0 H LEU A 36 -3.210 -6.239 -0.537 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.675 -6.413 -3.154 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.101 -8.548 -1.637 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -4.047 -8.853 -3.080 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.851 -8.610 -3.889 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.764 -6.486 -5.188 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.378 -7.235 -5.237 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.080 -5.832 -4.184 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.291 -6.762 -3.227 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.526 -6.141 -2.107 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.795 -7.739 -1.828 1.00 0.00 H new TER 496 LEU A 36