USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 226 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 180:sc= 0.817 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.226 K(o=0.59,f=-2.7!) USER MOD Set 2.1: A 24 THR OG1 : rot 7:sc= 1.37 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.529 K(o=0.84,f=-0.33) USER MOD Single : A 2 GLN : amide:sc= -1.07 K(o=-1.1,f=-2.9!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -1.14 K(o=-1.1,f=-0.017) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.217 K(o=0.22,f=-0.7) USER MOD Single : A 13 TYR OH : rot 130:sc= -0.187 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0467 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0123 USER MOD Single : A 23 THR OG1 : rot -1:sc= 1.18 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.101 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -4.384 -5.021 3.574 1.00 0.00 N ATOM 18 CA GLN A 2 -4.240 -3.625 3.916 1.00 0.00 C ATOM 19 C GLN A 2 -5.331 -2.781 3.192 1.00 0.00 C ATOM 20 O GLN A 2 -5.728 -3.093 2.063 1.00 0.00 O ATOM 21 CB GLN A 2 -2.792 -3.188 3.601 1.00 0.00 C ATOM 22 CG GLN A 2 -2.250 -2.041 4.467 1.00 0.00 C ATOM 23 CD GLN A 2 -2.832 -0.694 4.145 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.010 0.147 5.014 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.081 -0.450 2.903 1.00 0.00 N ATOM 0 HA GLN A 2 -4.401 -3.458 4.981 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.136 -4.051 3.718 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.740 -2.887 2.555 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.448 -2.268 5.515 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.167 -1.993 4.350 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.923 -1.172 2.200 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.436 0.465 2.624 1.00 0.00 H new ATOM 34 N SER A 3 -5.799 -1.745 3.870 1.00 0.00 N ATOM 35 CA SER A 3 -6.938 -0.916 3.470 1.00 0.00 C ATOM 36 C SER A 3 -6.668 0.035 2.261 1.00 0.00 C ATOM 37 O SER A 3 -5.519 0.373 1.932 1.00 0.00 O ATOM 38 CB SER A 3 -7.321 -0.092 4.685 1.00 0.00 C ATOM 39 OG SER A 3 -7.370 -0.926 5.840 1.00 0.00 O ATOM 0 H SER A 3 -5.383 -1.442 4.750 1.00 0.00 H new ATOM 0 HA SER A 3 -7.731 -1.582 3.129 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.598 0.709 4.835 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.291 0.380 4.525 1.00 0.00 H new ATOM 0 HG SER A 3 -7.616 -0.388 6.622 1.00 0.00 H new ATOM 45 N HIS A 4 -7.753 0.487 1.640 1.00 0.00 N ATOM 46 CA HIS A 4 -7.715 1.411 0.507 1.00 0.00 C ATOM 47 C HIS A 4 -7.226 2.776 1.006 1.00 0.00 C ATOM 48 O HIS A 4 -7.702 3.268 2.036 1.00 0.00 O ATOM 49 CB HIS A 4 -9.136 1.512 -0.088 1.00 0.00 C ATOM 50 CG HIS A 4 -9.302 2.323 -1.357 1.00 0.00 C ATOM 51 ND1 HIS A 4 -10.476 2.948 -1.669 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.482 2.527 -2.422 1.00 0.00 C ATOM 53 CE1 HIS A 4 -10.390 3.498 -2.857 1.00 0.00 C ATOM 54 NE2 HIS A 4 -9.187 3.262 -3.340 1.00 0.00 N ATOM 0 H HIS A 4 -8.699 0.219 1.912 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.034 1.060 -0.268 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.492 0.501 -0.285 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.791 1.938 0.672 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.466 2.176 -2.526 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -11.173 4.051 -3.355 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.838 3.574 -4.246 1.00 0.00 H new ATOM 63 N TYR A 5 -6.258 3.355 0.289 1.00 0.00 N ATOM 64 CA TYR A 5 -5.616 4.636 0.649 1.00 0.00 C ATOM 65 C TYR A 5 -4.698 4.506 1.860 1.00 0.00 C ATOM 66 O TYR A 5 -4.322 5.494 2.478 1.00 0.00 O ATOM 67 CB TYR A 5 -6.607 5.812 0.799 1.00 0.00 C ATOM 68 CG TYR A 5 -7.165 6.301 -0.513 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.373 7.043 -1.376 1.00 0.00 C ATOM 70 CD2 TYR A 5 -8.463 6.021 -0.898 1.00 0.00 C ATOM 71 CE1 TYR A 5 -6.853 7.482 -2.589 1.00 0.00 C ATOM 72 CE2 TYR A 5 -8.955 6.465 -2.111 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.143 7.192 -2.952 1.00 0.00 C ATOM 74 OH TYR A 5 -8.616 7.606 -4.178 1.00 0.00 O ATOM 0 H TYR A 5 -5.889 2.947 -0.570 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.990 4.889 -0.207 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.431 5.502 1.442 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.104 6.638 1.301 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.359 7.281 -1.091 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -9.101 5.448 -0.242 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.217 8.051 -3.251 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.972 6.243 -2.398 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.548 7.320 -4.283 1.00 0.00 H new ATOM 84 N GLY A 6 -4.332 3.294 2.171 1.00 0.00 N ATOM 85 CA GLY A 6 -3.380 3.058 3.213 1.00 0.00 C ATOM 86 C GLY A 6 -2.083 2.565 2.614 1.00 0.00 C ATOM 87 O GLY A 6 -2.068 2.134 1.443 1.00 0.00 O ATOM 0 H GLY A 6 -4.682 2.452 1.714 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.207 3.975 3.775 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.770 2.322 3.916 1.00 0.00 H new ATOM 91 N GLN A 7 -1.026 2.599 3.390 1.00 0.00 N ATOM 92 CA GLN A 7 0.284 2.168 2.944 1.00 0.00 C ATOM 93 C GLN A 7 0.404 0.654 3.048 1.00 0.00 C ATOM 94 O GLN A 7 0.444 0.103 4.143 1.00 0.00 O ATOM 95 CB GLN A 7 1.384 2.863 3.763 1.00 0.00 C ATOM 96 CG GLN A 7 2.818 2.497 3.368 1.00 0.00 C ATOM 97 CD GLN A 7 3.851 3.246 4.199 1.00 0.00 C ATOM 98 OE1 GLN A 7 3.596 3.607 5.340 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.017 3.483 3.644 1.00 0.00 N ATOM 0 H GLN A 7 -1.047 2.928 4.355 1.00 0.00 H new ATOM 0 HA GLN A 7 0.410 2.450 1.899 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.261 3.942 3.666 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.240 2.619 4.816 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.964 1.424 3.490 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.971 2.721 2.312 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.201 3.170 2.691 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.739 3.980 4.166 1.00 0.00 H new ATOM 108 N CYS A 8 0.445 0.002 1.904 1.00 0.00 N ATOM 109 CA CYS A 8 0.543 -1.454 1.821 1.00 0.00 C ATOM 110 C CYS A 8 1.927 -1.951 2.188 1.00 0.00 C ATOM 111 O CYS A 8 2.071 -2.945 2.886 1.00 0.00 O ATOM 112 CB CYS A 8 0.144 -1.919 0.427 1.00 0.00 C ATOM 113 SG CYS A 8 0.817 -0.869 -0.906 1.00 0.00 S ATOM 0 H CYS A 8 0.411 0.464 0.995 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.146 -1.882 2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.487 -2.943 0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.943 -1.934 0.354 1.00 0.00 H new ATOM 118 N GLY A 9 2.947 -1.268 1.723 1.00 0.00 N ATOM 119 CA GLY A 9 4.268 -1.673 2.077 1.00 0.00 C ATOM 120 C GLY A 9 5.307 -1.260 1.095 1.00 0.00 C ATOM 121 O GLY A 9 5.495 -1.904 0.062 1.00 0.00 O ATOM 0 H GLY A 9 2.883 -0.452 1.115 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.517 -1.255 3.052 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.290 -2.758 2.180 1.00 0.00 H new ATOM 125 N GLY A 10 5.943 -0.170 1.391 1.00 0.00 N ATOM 126 CA GLY A 10 7.053 0.281 0.614 1.00 0.00 C ATOM 127 C GLY A 10 8.292 0.131 1.442 1.00 0.00 C ATOM 128 O GLY A 10 8.339 -0.723 2.334 1.00 0.00 O ATOM 0 H GLY A 10 5.706 0.433 2.179 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.136 -0.300 -0.304 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.915 1.322 0.321 1.00 0.00 H new ATOM 132 N ILE A 11 9.283 0.932 1.197 1.00 0.00 N ATOM 133 CA ILE A 11 10.453 0.900 2.037 1.00 0.00 C ATOM 134 C ILE A 11 10.071 1.489 3.409 1.00 0.00 C ATOM 135 O ILE A 11 9.494 2.576 3.487 1.00 0.00 O ATOM 136 CB ILE A 11 11.633 1.696 1.422 1.00 0.00 C ATOM 137 CG1 ILE A 11 11.933 1.202 -0.004 1.00 0.00 C ATOM 138 CG2 ILE A 11 12.877 1.547 2.301 1.00 0.00 C ATOM 139 CD1 ILE A 11 13.013 1.994 -0.720 1.00 0.00 C ATOM 0 H ILE A 11 9.312 1.609 0.435 1.00 0.00 H new ATOM 0 HA ILE A 11 10.789 -0.132 2.138 1.00 0.00 H new ATOM 0 HB ILE A 11 11.354 2.749 1.372 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.235 0.156 0.041 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.016 1.244 -0.592 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.702 2.109 1.863 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.666 1.932 3.299 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.151 0.494 2.369 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.165 1.583 -1.718 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.707 3.037 -0.800 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.944 1.931 -0.157 1.00 0.00 H new ATOM 151 N GLY A 12 10.325 0.751 4.456 1.00 0.00 N ATOM 152 CA GLY A 12 9.991 1.208 5.783 1.00 0.00 C ATOM 153 C GLY A 12 8.766 0.517 6.346 1.00 0.00 C ATOM 154 O GLY A 12 8.577 0.465 7.561 1.00 0.00 O ATOM 0 H GLY A 12 10.762 -0.170 4.419 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.838 1.035 6.447 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.818 2.284 5.760 1.00 0.00 H new ATOM 158 N TYR A 13 7.945 -0.035 5.481 1.00 0.00 N ATOM 159 CA TYR A 13 6.724 -0.681 5.916 1.00 0.00 C ATOM 160 C TYR A 13 6.657 -2.084 5.354 1.00 0.00 C ATOM 161 O TYR A 13 6.678 -2.276 4.146 1.00 0.00 O ATOM 162 CB TYR A 13 5.479 0.134 5.471 1.00 0.00 C ATOM 163 CG TYR A 13 4.121 -0.404 5.973 1.00 0.00 C ATOM 164 CD1 TYR A 13 3.375 0.296 6.915 1.00 0.00 C ATOM 165 CD2 TYR A 13 3.594 -1.603 5.495 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.151 -0.187 7.355 1.00 0.00 C ATOM 167 CE2 TYR A 13 2.387 -2.089 5.927 1.00 0.00 C ATOM 168 CZ TYR A 13 1.664 -1.381 6.854 1.00 0.00 C ATOM 169 OH TYR A 13 0.451 -1.869 7.288 1.00 0.00 O ATOM 0 H TYR A 13 8.099 -0.050 4.473 1.00 0.00 H new ATOM 0 HA TYR A 13 6.727 -0.730 7.005 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.595 1.161 5.818 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.457 0.167 4.382 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.753 1.228 7.309 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.153 -2.166 4.762 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.581 0.367 8.086 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.008 -3.023 5.540 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.103 -2.103 6.514 1.00 0.00 H new ATOM 179 N SER A 14 6.574 -3.036 6.220 1.00 0.00 N ATOM 180 CA SER A 14 6.409 -4.407 5.844 1.00 0.00 C ATOM 181 C SER A 14 5.457 -5.078 6.816 1.00 0.00 C ATOM 182 O SER A 14 5.747 -5.204 8.003 1.00 0.00 O ATOM 183 CB SER A 14 7.762 -5.106 5.798 1.00 0.00 C ATOM 184 OG SER A 14 8.581 -4.536 4.738 1.00 0.00 O ATOM 0 H SER A 14 6.619 -2.885 7.228 1.00 0.00 H new ATOM 0 HA SER A 14 5.979 -4.472 4.845 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.268 -4.999 6.757 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.623 -6.174 5.628 1.00 0.00 H new ATOM 0 HG SER A 14 9.450 -4.989 4.716 1.00 0.00 H new ATOM 189 N GLY A 15 4.302 -5.432 6.325 1.00 0.00 N ATOM 190 CA GLY A 15 3.287 -6.067 7.124 1.00 0.00 C ATOM 191 C GLY A 15 2.272 -6.685 6.217 1.00 0.00 C ATOM 192 O GLY A 15 2.623 -7.577 5.448 1.00 0.00 O ATOM 0 H GLY A 15 4.035 -5.287 5.351 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.733 -6.828 7.765 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.812 -5.337 7.779 1.00 0.00 H new ATOM 196 N PRO A 16 1.014 -6.249 6.244 1.00 0.00 N ATOM 197 CA PRO A 16 0.036 -6.710 5.290 1.00 0.00 C ATOM 198 C PRO A 16 0.267 -5.989 3.970 1.00 0.00 C ATOM 199 O PRO A 16 -0.229 -4.897 3.753 1.00 0.00 O ATOM 200 CB PRO A 16 -1.327 -6.320 5.891 1.00 0.00 C ATOM 201 CG PRO A 16 -1.027 -5.630 7.189 1.00 0.00 C ATOM 202 CD PRO A 16 0.440 -5.282 7.185 1.00 0.00 C ATOM 0 HA PRO A 16 0.092 -7.782 5.101 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.876 -5.662 5.218 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.948 -7.201 6.052 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.635 -4.731 7.295 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.266 -6.278 8.032 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.609 -4.255 6.860 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.879 -5.378 8.178 1.00 0.00 H new ATOM 210 N THR A 17 1.077 -6.570 3.143 1.00 0.00 N ATOM 211 CA THR A 17 1.467 -5.965 1.914 1.00 0.00 C ATOM 212 C THR A 17 0.440 -6.181 0.811 1.00 0.00 C ATOM 213 O THR A 17 0.387 -5.433 -0.167 1.00 0.00 O ATOM 214 CB THR A 17 2.878 -6.437 1.526 1.00 0.00 C ATOM 215 OG1 THR A 17 2.996 -7.866 1.752 1.00 0.00 O ATOM 216 CG2 THR A 17 3.915 -5.708 2.370 1.00 0.00 C ATOM 0 H THR A 17 1.490 -7.488 3.306 1.00 0.00 H new ATOM 0 HA THR A 17 1.505 -4.885 2.055 1.00 0.00 H new ATOM 0 HB THR A 17 3.048 -6.219 0.472 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.896 -8.164 1.502 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.913 -6.046 2.092 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.834 -4.635 2.199 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.741 -5.921 3.425 1.00 0.00 H new ATOM 224 N VAL A 18 -0.388 -7.185 0.982 1.00 0.00 N ATOM 225 CA VAL A 18 -1.468 -7.421 0.060 1.00 0.00 C ATOM 226 C VAL A 18 -2.652 -6.553 0.469 1.00 0.00 C ATOM 227 O VAL A 18 -3.064 -6.546 1.642 1.00 0.00 O ATOM 228 CB VAL A 18 -1.890 -8.916 0.018 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.044 -9.129 -0.961 1.00 0.00 C ATOM 230 CG2 VAL A 18 -0.710 -9.787 -0.377 1.00 0.00 C ATOM 0 H VAL A 18 -0.332 -7.851 1.753 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.129 -7.161 -0.943 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.225 -9.201 1.015 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.321 -10.183 -0.973 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.901 -8.532 -0.649 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.734 -8.824 -1.961 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.021 -10.831 -0.402 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.353 -9.491 -1.363 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.092 -9.665 0.351 1.00 0.00 H new ATOM 240 N CYS A 19 -3.165 -5.821 -0.462 1.00 0.00 N ATOM 241 CA CYS A 19 -4.271 -4.942 -0.233 1.00 0.00 C ATOM 242 C CYS A 19 -5.572 -5.708 -0.287 1.00 0.00 C ATOM 243 O CYS A 19 -5.614 -6.856 -0.751 1.00 0.00 O ATOM 244 CB CYS A 19 -4.268 -3.834 -1.270 1.00 0.00 C ATOM 245 SG CYS A 19 -2.728 -2.876 -1.279 1.00 0.00 S ATOM 0 H CYS A 19 -2.824 -5.814 -1.423 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.173 -4.501 0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.425 -4.268 -2.258 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.106 -3.163 -1.079 1.00 0.00 H new ATOM 250 N ALA A 20 -6.617 -5.106 0.230 1.00 0.00 N ATOM 251 CA ALA A 20 -7.927 -5.709 0.212 1.00 0.00 C ATOM 252 C ALA A 20 -8.426 -5.845 -1.218 1.00 0.00 C ATOM 253 O ALA A 20 -8.027 -5.065 -2.108 1.00 0.00 O ATOM 254 CB ALA A 20 -8.893 -4.909 1.062 1.00 0.00 C ATOM 0 H ALA A 20 -6.583 -4.188 0.673 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.860 -6.709 0.640 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.876 -5.379 1.036 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.533 -4.877 2.090 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.966 -3.894 0.672 1.00 0.00 H new ATOM 260 N SER A 21 -9.271 -6.825 -1.425 1.00 0.00 N ATOM 261 CA SER A 21 -9.798 -7.171 -2.715 1.00 0.00 C ATOM 262 C SER A 21 -10.427 -5.964 -3.399 1.00 0.00 C ATOM 263 O SER A 21 -11.312 -5.299 -2.840 1.00 0.00 O ATOM 264 CB SER A 21 -10.805 -8.286 -2.518 1.00 0.00 C ATOM 265 OG SER A 21 -10.203 -9.330 -1.751 1.00 0.00 O ATOM 0 H SER A 21 -9.620 -7.421 -0.674 1.00 0.00 H new ATOM 0 HA SER A 21 -8.995 -7.507 -3.370 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.690 -7.907 -2.007 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.134 -8.671 -3.483 1.00 0.00 H new ATOM 0 HG SER A 21 -10.850 -10.054 -1.619 1.00 0.00 H new ATOM 271 N GLY A 22 -9.932 -5.662 -4.575 1.00 0.00 N ATOM 272 CA GLY A 22 -10.401 -4.530 -5.306 1.00 0.00 C ATOM 273 C GLY A 22 -9.358 -3.442 -5.381 1.00 0.00 C ATOM 274 O GLY A 22 -9.406 -2.583 -6.267 1.00 0.00 O ATOM 0 H GLY A 22 -9.198 -6.195 -5.042 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.679 -4.838 -6.314 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.301 -4.139 -4.832 1.00 0.00 H new ATOM 278 N THR A 23 -8.398 -3.480 -4.488 1.00 0.00 N ATOM 279 CA THR A 23 -7.368 -2.469 -4.467 1.00 0.00 C ATOM 280 C THR A 23 -5.987 -3.068 -4.695 1.00 0.00 C ATOM 281 O THR A 23 -5.730 -4.217 -4.314 1.00 0.00 O ATOM 282 CB THR A 23 -7.420 -1.622 -3.170 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.410 -2.463 -1.996 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.677 -0.781 -3.161 1.00 0.00 C ATOM 0 H THR A 23 -8.308 -4.197 -3.769 1.00 0.00 H new ATOM 0 HA THR A 23 -7.566 -1.792 -5.298 1.00 0.00 H new ATOM 0 HB THR A 23 -6.537 -0.983 -3.150 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.393 -3.404 -2.268 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.711 -0.187 -2.248 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.677 -0.118 -4.026 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.550 -1.432 -3.203 1.00 0.00 H new ATOM 292 N THR A 24 -5.124 -2.305 -5.323 1.00 0.00 N ATOM 293 CA THR A 24 -3.795 -2.745 -5.657 1.00 0.00 C ATOM 294 C THR A 24 -2.751 -1.926 -4.924 1.00 0.00 C ATOM 295 O THR A 24 -2.950 -0.739 -4.678 1.00 0.00 O ATOM 296 CB THR A 24 -3.547 -2.657 -7.186 1.00 0.00 C ATOM 297 OG1 THR A 24 -3.956 -1.361 -7.711 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.286 -3.756 -7.918 1.00 0.00 C ATOM 0 H THR A 24 -5.330 -1.351 -5.619 1.00 0.00 H new ATOM 0 HA THR A 24 -3.709 -3.786 -5.346 1.00 0.00 H new ATOM 0 HB THR A 24 -2.476 -2.780 -7.349 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.200 -0.770 -6.969 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.096 -3.672 -8.988 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.940 -4.727 -7.563 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.356 -3.662 -7.731 1.00 0.00 H new ATOM 306 N CYS A 25 -1.664 -2.547 -4.575 1.00 0.00 N ATOM 307 CA CYS A 25 -0.582 -1.876 -3.898 1.00 0.00 C ATOM 308 C CYS A 25 0.253 -1.143 -4.932 1.00 0.00 C ATOM 309 O CYS A 25 1.044 -1.749 -5.653 1.00 0.00 O ATOM 310 CB CYS A 25 0.271 -2.891 -3.111 1.00 0.00 C ATOM 311 SG CYS A 25 1.678 -2.168 -2.190 1.00 0.00 S ATOM 0 H CYS A 25 -1.497 -3.538 -4.750 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.978 -1.158 -3.180 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.374 -3.416 -2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.656 -3.636 -3.807 1.00 0.00 H new ATOM 316 N GLN A 26 0.030 0.136 -5.059 1.00 0.00 N ATOM 317 CA GLN A 26 0.730 0.920 -6.034 1.00 0.00 C ATOM 318 C GLN A 26 1.821 1.727 -5.374 1.00 0.00 C ATOM 319 O GLN A 26 1.583 2.437 -4.385 1.00 0.00 O ATOM 320 CB GLN A 26 -0.233 1.824 -6.805 1.00 0.00 C ATOM 321 CG GLN A 26 -1.291 1.052 -7.582 1.00 0.00 C ATOM 322 CD GLN A 26 -2.222 1.940 -8.385 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.844 3.028 -8.850 1.00 0.00 O ATOM 324 NE2 GLN A 26 -3.438 1.498 -8.549 1.00 0.00 N ATOM 0 H GLN A 26 -0.638 0.660 -4.493 1.00 0.00 H new ATOM 0 HA GLN A 26 1.192 0.242 -6.752 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.726 2.499 -6.105 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.337 2.444 -7.498 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.797 0.353 -8.257 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.881 0.458 -6.884 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.712 0.599 -8.152 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.115 2.051 -9.074 1.00 0.00 H new ATOM 333 N VAL A 27 3.008 1.605 -5.892 1.00 0.00 N ATOM 334 CA VAL A 27 4.139 2.326 -5.377 1.00 0.00 C ATOM 335 C VAL A 27 4.090 3.743 -5.913 1.00 0.00 C ATOM 336 O VAL A 27 4.306 3.978 -7.110 1.00 0.00 O ATOM 337 CB VAL A 27 5.478 1.645 -5.771 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.668 2.386 -5.174 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.487 0.184 -5.334 1.00 0.00 C ATOM 0 H VAL A 27 3.221 1.001 -6.686 1.00 0.00 H new ATOM 0 HA VAL A 27 4.091 2.332 -4.288 1.00 0.00 H new ATOM 0 HB VAL A 27 5.566 1.684 -6.857 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.592 1.887 -5.467 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.679 3.412 -5.541 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.586 2.390 -4.087 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.433 -0.275 -5.619 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.368 0.127 -4.252 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.666 -0.346 -5.818 1.00 0.00 H new ATOM 349 N LEU A 28 3.746 4.664 -5.054 1.00 0.00 N ATOM 350 CA LEU A 28 3.622 6.053 -5.437 1.00 0.00 C ATOM 351 C LEU A 28 4.964 6.711 -5.290 1.00 0.00 C ATOM 352 O LEU A 28 5.514 7.287 -6.232 1.00 0.00 O ATOM 353 CB LEU A 28 2.600 6.763 -4.535 1.00 0.00 C ATOM 354 CG LEU A 28 1.216 6.112 -4.427 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.297 6.953 -3.560 1.00 0.00 C ATOM 356 CD2 LEU A 28 0.607 5.893 -5.797 1.00 0.00 C ATOM 0 H LEU A 28 3.544 4.479 -4.072 1.00 0.00 H new ATOM 0 HA LEU A 28 3.280 6.119 -6.470 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.022 6.836 -3.533 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.471 7.781 -4.901 1.00 0.00 H new ATOM 0 HG LEU A 28 1.338 5.137 -3.955 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.680 6.475 -3.495 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.723 7.045 -2.561 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.188 7.944 -4.000 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.374 5.430 -5.689 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.502 6.851 -6.306 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.254 5.240 -6.383 1.00 0.00 H new ATOM 368 N ASN A 29 5.517 6.561 -4.127 1.00 0.00 N ATOM 369 CA ASN A 29 6.785 7.139 -3.782 1.00 0.00 C ATOM 370 C ASN A 29 7.684 5.984 -3.401 1.00 0.00 C ATOM 371 O ASN A 29 7.168 4.900 -3.145 1.00 0.00 O ATOM 372 CB ASN A 29 6.630 8.111 -2.595 1.00 0.00 C ATOM 373 CG ASN A 29 5.694 9.278 -2.864 1.00 0.00 C ATOM 374 OD1 ASN A 29 5.576 9.757 -3.989 1.00 0.00 O ATOM 375 ND2 ASN A 29 5.027 9.747 -1.839 1.00 0.00 N ATOM 0 H ASN A 29 5.093 6.022 -3.372 1.00 0.00 H new ATOM 0 HA ASN A 29 7.199 7.709 -4.613 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.263 7.557 -1.731 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.612 8.501 -2.329 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.388 10.532 -1.963 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.147 9.327 -0.917 1.00 0.00 H new ATOM 382 N PRO A 30 9.016 6.164 -3.353 1.00 0.00 N ATOM 383 CA PRO A 30 9.956 5.074 -3.031 1.00 0.00 C ATOM 384 C PRO A 30 9.604 4.325 -1.735 1.00 0.00 C ATOM 385 O PRO A 30 9.671 3.084 -1.684 1.00 0.00 O ATOM 386 CB PRO A 30 11.298 5.794 -2.904 1.00 0.00 C ATOM 387 CG PRO A 30 11.153 6.960 -3.815 1.00 0.00 C ATOM 388 CD PRO A 30 9.740 7.423 -3.635 1.00 0.00 C ATOM 0 HA PRO A 30 9.943 4.295 -3.793 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.490 6.108 -1.878 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.128 5.153 -3.202 1.00 0.00 H new ATOM 0 HG2 PRO A 30 11.861 7.749 -3.562 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.347 6.678 -4.850 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.649 8.134 -2.814 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.359 7.917 -4.529 1.00 0.00 H new ATOM 396 N TYR A 31 9.205 5.055 -0.701 1.00 0.00 N ATOM 397 CA TYR A 31 8.856 4.410 0.544 1.00 0.00 C ATOM 398 C TYR A 31 7.338 4.264 0.650 1.00 0.00 C ATOM 399 O TYR A 31 6.829 3.347 1.305 1.00 0.00 O ATOM 400 CB TYR A 31 9.344 5.251 1.748 1.00 0.00 C ATOM 401 CG TYR A 31 10.832 5.564 1.792 1.00 0.00 C ATOM 402 CD1 TYR A 31 11.379 6.560 0.998 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.679 4.882 2.650 1.00 0.00 C ATOM 404 CE1 TYR A 31 12.717 6.860 1.051 1.00 0.00 C ATOM 405 CE2 TYR A 31 13.027 5.177 2.707 1.00 0.00 C ATOM 406 CZ TYR A 31 13.537 6.168 1.905 1.00 0.00 C ATOM 407 OH TYR A 31 14.882 6.473 1.956 1.00 0.00 O ATOM 0 H TYR A 31 9.118 6.071 -0.704 1.00 0.00 H new ATOM 0 HA TYR A 31 9.334 3.430 0.560 1.00 0.00 H new ATOM 0 HB2 TYR A 31 8.796 6.193 1.752 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.078 4.724 2.664 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.739 7.111 0.324 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.278 4.106 3.285 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.123 7.639 0.422 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.675 4.632 3.377 1.00 0.00 H new ATOM 0 HH TYR A 31 15.324 5.894 2.611 1.00 0.00 H new ATOM 417 N TYR A 32 6.608 5.136 -0.008 1.00 0.00 N ATOM 418 CA TYR A 32 5.174 5.092 0.093 1.00 0.00 C ATOM 419 C TYR A 32 4.508 4.284 -1.018 1.00 0.00 C ATOM 420 O TYR A 32 4.519 4.674 -2.192 1.00 0.00 O ATOM 421 CB TYR A 32 4.574 6.485 0.191 1.00 0.00 C ATOM 422 CG TYR A 32 3.163 6.477 0.717 1.00 0.00 C ATOM 423 CD1 TYR A 32 2.069 6.674 -0.109 1.00 0.00 C ATOM 424 CD2 TYR A 32 2.931 6.247 2.064 1.00 0.00 C ATOM 425 CE1 TYR A 32 0.788 6.638 0.401 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.659 6.213 2.577 1.00 0.00 C ATOM 427 CZ TYR A 32 0.589 6.407 1.749 1.00 0.00 C ATOM 428 OH TYR A 32 -0.692 6.352 2.264 1.00 0.00 O ATOM 0 H TYR A 32 6.979 5.872 -0.609 1.00 0.00 H new ATOM 0 HA TYR A 32 4.964 4.563 1.022 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.196 7.099 0.842 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.587 6.951 -0.794 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.220 6.858 -1.162 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.771 6.091 2.725 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.058 6.790 -0.252 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.504 6.034 3.631 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.650 6.181 3.228 1.00 0.00 H new ATOM 438 N SER A 33 3.897 3.211 -0.648 1.00 0.00 N ATOM 439 CA SER A 33 3.106 2.426 -1.546 1.00 0.00 C ATOM 440 C SER A 33 1.708 2.407 -0.966 1.00 0.00 C ATOM 441 O SER A 33 1.559 2.203 0.236 1.00 0.00 O ATOM 442 CB SER A 33 3.689 1.020 -1.654 1.00 0.00 C ATOM 443 OG SER A 33 5.067 1.079 -1.998 1.00 0.00 O ATOM 0 H SER A 33 3.931 2.844 0.303 1.00 0.00 H new ATOM 0 HA SER A 33 3.094 2.840 -2.554 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.567 0.495 -0.707 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.144 0.450 -2.407 1.00 0.00 H new ATOM 0 HG SER A 33 5.427 0.170 -2.062 1.00 0.00 H new ATOM 449 N GLN A 34 0.712 2.644 -1.773 1.00 0.00 N ATOM 450 CA GLN A 34 -0.641 2.795 -1.282 1.00 0.00 C ATOM 451 C GLN A 34 -1.601 1.906 -2.053 1.00 0.00 C ATOM 452 O GLN A 34 -1.416 1.685 -3.250 1.00 0.00 O ATOM 453 CB GLN A 34 -1.046 4.265 -1.400 1.00 0.00 C ATOM 454 CG GLN A 34 -2.427 4.595 -0.877 1.00 0.00 C ATOM 455 CD GLN A 34 -2.735 6.076 -0.922 1.00 0.00 C ATOM 456 OE1 GLN A 34 -3.252 6.590 -1.905 1.00 0.00 O ATOM 457 NE2 GLN A 34 -2.433 6.768 0.135 1.00 0.00 N ATOM 0 H GLN A 34 0.807 2.739 -2.784 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.684 2.488 -0.237 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.317 4.871 -0.862 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.992 4.557 -2.449 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.171 4.056 -1.464 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.515 4.242 0.150 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.003 6.310 0.939 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.626 7.769 0.161 1.00 0.00 H new ATOM 466 N CYS A 35 -2.590 1.376 -1.368 1.00 0.00 N ATOM 467 CA CYS A 35 -3.584 0.558 -1.994 1.00 0.00 C ATOM 468 C CYS A 35 -4.610 1.409 -2.701 1.00 0.00 C ATOM 469 O CYS A 35 -5.406 2.129 -2.058 1.00 0.00 O ATOM 470 CB CYS A 35 -4.265 -0.326 -0.984 1.00 0.00 C ATOM 471 SG CYS A 35 -3.127 -1.351 -0.024 1.00 0.00 S ATOM 0 H CYS A 35 -2.721 1.504 -0.365 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.081 -0.071 -2.728 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.842 0.297 -0.301 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.974 -0.973 -1.501 1.00 0.00 H new ATOM 476 N LEU A 36 -4.577 1.342 -3.992 1.00 0.00 N ATOM 477 CA LEU A 36 -5.477 2.029 -4.853 1.00 0.00 C ATOM 478 C LEU A 36 -6.224 0.986 -5.639 1.00 0.00 C ATOM 479 O LEU A 36 -7.428 0.879 -5.488 1.00 0.00 O ATOM 480 CB LEU A 36 -4.724 2.977 -5.788 1.00 0.00 C ATOM 481 CG LEU A 36 -3.930 4.102 -5.115 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.173 4.910 -6.152 1.00 0.00 C ATOM 483 CD2 LEU A 36 -4.857 5.007 -4.322 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.569 0.175 -6.325 1.00 0.00 O ATOM 0 H LEU A 36 -3.890 0.781 -4.495 1.00 0.00 H new ATOM 0 HA LEU A 36 -6.168 2.641 -4.272 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.036 2.387 -6.393 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.444 3.427 -6.472 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.212 3.652 -4.430 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.615 5.705 -5.657 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.481 4.259 -6.687 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.879 5.348 -6.858 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.276 5.800 -3.851 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.596 5.447 -4.991 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.365 4.424 -3.554 1.00 0.00 H new