USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 229 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.16 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -176:sc= 0 (180deg=-0.0291) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -0.111 USER MOD Single : A 19 GLN : amide:sc= 0.942 K(o=0.94,f=-0.3) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -116:sc= 0.432 (180deg=0.00965) USER MOD Single : A 25 HIS : no HD1:sc= -0.82 K(o=-0.82,f=-0.25) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.407 21.824 37.926 1.00 0.00 N ATOM 2 CA GLY A 1 17.062 23.127 38.105 1.00 0.00 C ATOM 3 C GLY A 1 16.369 24.166 37.253 1.00 0.00 C ATOM 4 O GLY A 1 15.392 23.851 36.577 1.00 0.00 O ATOM 0 H1 GLY A 1 16.118 21.451 38.853 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.568 21.937 37.321 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.070 21.161 37.477 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.028 23.421 39.154 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.114 23.058 37.827 1.00 0.00 H new ATOM 10 N SER A 2 16.859 25.401 37.241 1.00 0.00 N ATOM 11 CA SER A 2 16.342 26.452 36.350 1.00 0.00 C ATOM 12 C SER A 2 16.779 26.163 34.906 1.00 0.00 C ATOM 13 O SER A 2 17.963 26.243 34.569 1.00 0.00 O ATOM 14 CB SER A 2 16.803 27.829 36.836 1.00 0.00 C ATOM 15 OG SER A 2 16.296 28.052 38.143 1.00 0.00 O ATOM 0 H SER A 2 17.623 25.708 37.843 1.00 0.00 H new ATOM 0 HA SER A 2 15.252 26.456 36.370 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.892 27.881 36.841 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.449 28.605 36.158 1.00 0.00 H new ATOM 0 HG SER A 2 16.589 28.931 38.462 1.00 0.00 H new ATOM 21 N GLY A 3 15.834 25.757 34.052 1.00 0.00 N ATOM 22 CA GLY A 3 16.125 25.190 32.733 1.00 0.00 C ATOM 23 C GLY A 3 16.759 23.800 32.843 1.00 0.00 C ATOM 24 O GLY A 3 16.060 22.794 32.997 1.00 0.00 O ATOM 0 H GLY A 3 14.837 25.814 34.260 1.00 0.00 H new ATOM 0 HA2 GLY A 3 15.204 25.126 32.153 1.00 0.00 H new ATOM 0 HA3 GLY A 3 16.797 25.855 32.191 1.00 0.00 H new ATOM 28 N CYS A 4 18.092 23.763 32.809 1.00 0.00 N ATOM 29 CA CYS A 4 18.906 22.651 33.295 1.00 0.00 C ATOM 30 C CYS A 4 19.641 23.086 34.583 1.00 0.00 C ATOM 31 O CYS A 4 19.025 23.081 35.649 1.00 0.00 O ATOM 32 CB CYS A 4 19.763 22.081 32.146 1.00 0.00 C ATOM 33 SG CYS A 4 18.980 20.659 31.338 1.00 0.00 S ATOM 0 H CYS A 4 18.650 24.529 32.431 1.00 0.00 H new ATOM 0 HA CYS A 4 18.304 21.797 33.605 1.00 0.00 H new ATOM 0 HB2 CYS A 4 19.941 22.862 31.407 1.00 0.00 H new ATOM 0 HB3 CYS A 4 20.736 21.783 32.536 1.00 0.00 H new ATOM 38 N MET A 5 20.904 23.532 34.495 1.00 0.00 N ATOM 39 CA MET A 5 21.617 24.254 35.560 1.00 0.00 C ATOM 40 C MET A 5 22.659 25.213 34.970 1.00 0.00 C ATOM 41 O MET A 5 23.360 24.849 34.018 1.00 0.00 O ATOM 42 CB MET A 5 22.382 23.304 36.499 1.00 0.00 C ATOM 43 CG MET A 5 21.510 22.432 37.401 1.00 0.00 C ATOM 44 SD MET A 5 22.417 21.657 38.771 1.00 0.00 S ATOM 45 CE MET A 5 23.652 20.672 37.878 1.00 0.00 C ATOM 0 H MET A 5 21.472 23.397 33.659 1.00 0.00 H new ATOM 0 HA MET A 5 20.848 24.791 36.115 1.00 0.00 H new ATOM 0 HB2 MET A 5 23.014 22.654 35.894 1.00 0.00 H new ATOM 0 HB3 MET A 5 23.045 23.898 37.128 1.00 0.00 H new ATOM 0 HG2 MET A 5 20.704 23.041 37.810 1.00 0.00 H new ATOM 0 HG3 MET A 5 21.046 21.652 36.798 1.00 0.00 H new ATOM 0 HE1 MET A 5 24.234 20.086 38.590 1.00 0.00 H new ATOM 0 HE2 MET A 5 23.148 20.001 37.182 1.00 0.00 H new ATOM 0 HE3 MET A 5 24.317 21.336 37.325 1.00 0.00 H new ATOM 55 N LYS A 6 22.857 26.373 35.609 1.00 0.00 N ATOM 56 CA LYS A 6 23.980 27.290 35.338 1.00 0.00 C ATOM 57 C LYS A 6 25.330 26.582 35.515 1.00 0.00 C ATOM 58 O LYS A 6 26.172 26.649 34.628 1.00 0.00 O ATOM 59 CB LYS A 6 23.884 28.534 36.249 1.00 0.00 C ATOM 60 CG LYS A 6 22.692 29.442 35.902 1.00 0.00 C ATOM 61 CD LYS A 6 22.589 30.668 36.826 1.00 0.00 C ATOM 62 CE LYS A 6 21.418 31.545 36.365 1.00 0.00 C ATOM 63 NZ LYS A 6 21.117 32.665 37.285 1.00 0.00 N ATOM 0 H LYS A 6 22.233 26.710 36.342 1.00 0.00 H new ATOM 0 HA LYS A 6 23.914 27.615 34.300 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.798 28.212 37.287 1.00 0.00 H new ATOM 0 HB3 LYS A 6 24.807 29.108 36.169 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.785 29.778 34.869 1.00 0.00 H new ATOM 0 HG3 LYS A 6 21.770 28.865 35.968 1.00 0.00 H new ATOM 0 HD2 LYS A 6 22.438 30.350 37.858 1.00 0.00 H new ATOM 0 HD3 LYS A 6 23.518 31.237 36.801 1.00 0.00 H new ATOM 0 HE2 LYS A 6 21.644 31.948 35.378 1.00 0.00 H new ATOM 0 HE3 LYS A 6 20.529 30.923 36.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 20.317 33.215 36.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 20.871 32.288 38.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 21.951 33.280 37.367 1.00 0.00 H new ATOM 77 N GLU A 7 25.500 25.813 36.593 1.00 0.00 N ATOM 78 CA GLU A 7 26.774 25.146 36.931 1.00 0.00 C ATOM 79 C GLU A 7 27.248 24.120 35.897 1.00 0.00 C ATOM 80 O GLU A 7 28.456 23.938 35.716 1.00 0.00 O ATOM 81 CB GLU A 7 26.649 24.376 38.258 1.00 0.00 C ATOM 82 CG GLU A 7 26.637 25.255 39.514 1.00 0.00 C ATOM 83 CD GLU A 7 25.273 25.898 39.763 1.00 0.00 C ATOM 84 OE1 GLU A 7 25.019 27.015 39.259 1.00 0.00 O ATOM 85 OE2 GLU A 7 24.423 25.274 40.444 1.00 0.00 O ATOM 0 H GLU A 7 24.755 25.630 37.266 1.00 0.00 H new ATOM 0 HA GLU A 7 27.495 25.962 36.978 1.00 0.00 H new ATOM 0 HB2 GLU A 7 25.732 23.787 38.235 1.00 0.00 H new ATOM 0 HB3 GLU A 7 27.478 23.672 38.333 1.00 0.00 H new ATOM 0 HG2 GLU A 7 26.915 24.652 40.379 1.00 0.00 H new ATOM 0 HG3 GLU A 7 27.391 26.036 39.415 1.00 0.00 H new ATOM 92 N TYR A 8 26.306 23.440 35.242 1.00 0.00 N ATOM 93 CA TYR A 8 26.592 22.524 34.140 1.00 0.00 C ATOM 94 C TYR A 8 26.925 23.302 32.865 1.00 0.00 C ATOM 95 O TYR A 8 27.989 23.110 32.263 1.00 0.00 O ATOM 96 CB TYR A 8 25.385 21.600 33.914 1.00 0.00 C ATOM 97 CG TYR A 8 25.491 20.844 32.604 1.00 0.00 C ATOM 98 CD1 TYR A 8 26.460 19.835 32.462 1.00 0.00 C ATOM 99 CD2 TYR A 8 24.720 21.244 31.496 1.00 0.00 C ATOM 100 CE1 TYR A 8 26.667 19.229 31.205 1.00 0.00 C ATOM 101 CE2 TYR A 8 24.926 20.645 30.238 1.00 0.00 C ATOM 102 CZ TYR A 8 25.906 19.640 30.085 1.00 0.00 C ATOM 103 OH TYR A 8 26.135 19.109 28.851 1.00 0.00 O ATOM 0 H TYR A 8 25.313 23.511 35.465 1.00 0.00 H new ATOM 0 HA TYR A 8 27.460 21.917 34.397 1.00 0.00 H new ATOM 0 HB2 TYR A 8 25.311 20.890 34.738 1.00 0.00 H new ATOM 0 HB3 TYR A 8 24.469 22.191 33.919 1.00 0.00 H new ATOM 0 HD1 TYR A 8 27.045 19.524 33.315 1.00 0.00 H new ATOM 0 HD2 TYR A 8 23.969 22.012 31.611 1.00 0.00 H new ATOM 0 HE1 TYR A 8 27.407 18.450 31.097 1.00 0.00 H new ATOM 0 HE2 TYR A 8 24.334 20.955 29.390 1.00 0.00 H new ATOM 0 HH TYR A 8 25.518 19.509 28.203 1.00 0.00 H new ATOM 113 N CYS A 9 26.027 24.215 32.475 1.00 0.00 N ATOM 114 CA CYS A 9 26.152 24.950 31.221 1.00 0.00 C ATOM 115 C CYS A 9 27.321 25.944 31.210 1.00 0.00 C ATOM 116 O CYS A 9 27.830 26.219 30.128 1.00 0.00 O ATOM 117 CB CYS A 9 24.802 25.573 30.822 1.00 0.00 C ATOM 118 SG CYS A 9 24.027 24.666 29.459 1.00 0.00 S ATOM 0 H CYS A 9 25.200 24.460 33.019 1.00 0.00 H new ATOM 0 HA CYS A 9 26.415 24.232 30.444 1.00 0.00 H new ATOM 0 HB2 CYS A 9 24.134 25.578 31.683 1.00 0.00 H new ATOM 0 HB3 CYS A 9 24.952 26.612 30.530 1.00 0.00 H new ATOM 123 N ALA A 10 27.847 26.379 32.362 1.00 0.00 N ATOM 124 CA ALA A 10 29.074 27.177 32.435 1.00 0.00 C ATOM 125 C ALA A 10 30.323 26.457 31.876 1.00 0.00 C ATOM 126 O ALA A 10 31.304 27.124 31.549 1.00 0.00 O ATOM 127 CB ALA A 10 29.281 27.605 33.893 1.00 0.00 C ATOM 0 H ALA A 10 27.430 26.186 33.273 1.00 0.00 H new ATOM 0 HA ALA A 10 28.948 28.048 31.792 1.00 0.00 H new ATOM 0 HB1 ALA A 10 30.190 28.201 33.972 1.00 0.00 H new ATOM 0 HB2 ALA A 10 28.428 28.198 34.223 1.00 0.00 H new ATOM 0 HB3 ALA A 10 29.372 26.720 34.523 1.00 0.00 H new ATOM 133 N GLY A 11 30.299 25.125 31.723 1.00 0.00 N ATOM 134 CA GLY A 11 31.343 24.359 31.027 1.00 0.00 C ATOM 135 C GLY A 11 31.109 24.168 29.517 1.00 0.00 C ATOM 136 O GLY A 11 32.023 23.750 28.808 1.00 0.00 O ATOM 0 H GLY A 11 29.544 24.542 32.084 1.00 0.00 H new ATOM 0 HA2 GLY A 11 32.299 24.862 31.171 1.00 0.00 H new ATOM 0 HA3 GLY A 11 31.426 23.378 31.494 1.00 0.00 H new ATOM 140 N GLN A 12 29.915 24.482 29.002 1.00 0.00 N ATOM 141 CA GLN A 12 29.499 24.196 27.616 1.00 0.00 C ATOM 142 C GLN A 12 29.229 25.477 26.802 1.00 0.00 C ATOM 143 O GLN A 12 29.690 25.610 25.665 1.00 0.00 O ATOM 144 CB GLN A 12 28.229 23.316 27.627 1.00 0.00 C ATOM 145 CG GLN A 12 28.287 22.025 28.466 1.00 0.00 C ATOM 146 CD GLN A 12 29.170 20.909 27.904 1.00 0.00 C ATOM 147 OE1 GLN A 12 29.294 20.700 26.702 1.00 0.00 O ATOM 148 NE2 GLN A 12 29.790 20.115 28.744 1.00 0.00 N ATOM 0 H GLN A 12 29.192 24.953 29.546 1.00 0.00 H new ATOM 0 HA GLN A 12 30.323 23.671 27.133 1.00 0.00 H new ATOM 0 HB2 GLN A 12 27.399 23.921 27.992 1.00 0.00 H new ATOM 0 HB3 GLN A 12 27.996 23.042 26.598 1.00 0.00 H new ATOM 0 HG2 GLN A 12 28.644 22.278 29.464 1.00 0.00 H new ATOM 0 HG3 GLN A 12 27.273 21.640 28.578 1.00 0.00 H new ATOM 0 HE21 GLN A 12 29.703 20.268 29.749 1.00 0.00 H new ATOM 0 HE22 GLN A 12 30.359 19.345 28.392 1.00 0.00 H new ATOM 157 N CYS A 13 28.499 26.425 27.395 1.00 0.00 N ATOM 158 CA CYS A 13 27.863 27.578 26.754 1.00 0.00 C ATOM 159 C CYS A 13 28.267 28.869 27.475 1.00 0.00 C ATOM 160 O CYS A 13 28.253 28.913 28.707 1.00 0.00 O ATOM 161 CB CYS A 13 26.339 27.400 26.823 1.00 0.00 C ATOM 162 SG CYS A 13 25.704 25.769 26.357 1.00 0.00 S ATOM 0 H CYS A 13 28.326 26.406 28.400 1.00 0.00 H new ATOM 0 HA CYS A 13 28.184 27.645 25.715 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.014 27.616 27.841 1.00 0.00 H new ATOM 0 HB3 CYS A 13 25.877 28.146 26.176 1.00 0.00 H new ATOM 167 N ARG A 14 28.613 29.933 26.740 1.00 0.00 N ATOM 168 CA ARG A 14 29.183 31.160 27.329 1.00 0.00 C ATOM 169 C ARG A 14 28.633 32.471 26.770 1.00 0.00 C ATOM 170 O ARG A 14 28.071 32.525 25.671 1.00 0.00 O ATOM 171 CB ARG A 14 30.710 31.121 27.225 1.00 0.00 C ATOM 172 CG ARG A 14 31.319 29.984 28.062 1.00 0.00 C ATOM 173 CD ARG A 14 32.834 30.123 28.241 1.00 0.00 C ATOM 174 NE ARG A 14 33.329 29.136 29.214 1.00 0.00 N ATOM 175 CZ ARG A 14 33.689 27.885 29.007 1.00 0.00 C ATOM 176 NH1 ARG A 14 33.714 27.335 27.827 1.00 0.00 N ATOM 177 NH2 ARG A 14 34.015 27.151 30.030 1.00 0.00 N ATOM 0 H ARG A 14 28.508 29.972 25.726 1.00 0.00 H new ATOM 0 HA ARG A 14 28.868 31.159 28.373 1.00 0.00 H new ATOM 0 HB2 ARG A 14 30.999 30.997 26.181 1.00 0.00 H new ATOM 0 HB3 ARG A 14 31.120 32.075 27.558 1.00 0.00 H new ATOM 0 HG2 ARG A 14 30.842 29.965 29.042 1.00 0.00 H new ATOM 0 HG3 ARG A 14 31.101 29.030 27.583 1.00 0.00 H new ATOM 0 HD2 ARG A 14 33.334 29.981 27.283 1.00 0.00 H new ATOM 0 HD3 ARG A 14 33.075 31.130 28.580 1.00 0.00 H new ATOM 0 HE ARG A 14 33.403 29.464 30.177 1.00 0.00 H new ATOM 0 HH11 ARG A 14 33.446 27.877 27.006 1.00 0.00 H new ATOM 0 HH12 ARG A 14 34.001 26.362 27.724 1.00 0.00 H new ATOM 0 HH21 ARG A 14 33.989 27.546 30.970 1.00 0.00 H new ATOM 0 HH22 ARG A 14 34.297 26.180 29.892 1.00 0.00 H new ATOM 191 N GLY A 15 28.787 33.523 27.569 1.00 0.00 N ATOM 192 CA GLY A 15 28.017 34.756 27.464 1.00 0.00 C ATOM 193 C GLY A 15 26.611 34.580 28.046 1.00 0.00 C ATOM 194 O GLY A 15 26.033 33.484 28.009 1.00 0.00 O ATOM 0 H GLY A 15 29.469 33.541 28.327 1.00 0.00 H new ATOM 0 HA2 GLY A 15 28.534 35.557 27.991 1.00 0.00 H new ATOM 0 HA3 GLY A 15 27.946 35.056 26.419 1.00 0.00 H new ATOM 198 N LYS A 16 26.056 35.668 28.587 1.00 0.00 N ATOM 199 CA LYS A 16 24.771 35.691 29.300 1.00 0.00 C ATOM 200 C LYS A 16 23.618 35.136 28.460 1.00 0.00 C ATOM 201 O LYS A 16 22.736 34.482 29.008 1.00 0.00 O ATOM 202 CB LYS A 16 24.508 37.137 29.760 1.00 0.00 C ATOM 203 CG LYS A 16 23.215 37.290 30.578 1.00 0.00 C ATOM 204 CD LYS A 16 23.028 38.702 31.157 1.00 0.00 C ATOM 205 CE LYS A 16 23.951 38.985 32.349 1.00 0.00 C ATOM 206 NZ LYS A 16 23.656 40.305 32.956 1.00 0.00 N ATOM 0 H LYS A 16 26.500 36.585 28.541 1.00 0.00 H new ATOM 0 HA LYS A 16 24.830 35.031 30.165 1.00 0.00 H new ATOM 0 HB2 LYS A 16 25.352 37.479 30.360 1.00 0.00 H new ATOM 0 HB3 LYS A 16 24.455 37.785 28.885 1.00 0.00 H new ATOM 0 HG2 LYS A 16 22.361 37.048 29.945 1.00 0.00 H new ATOM 0 HG3 LYS A 16 23.221 36.568 31.394 1.00 0.00 H new ATOM 0 HD2 LYS A 16 23.217 39.438 30.375 1.00 0.00 H new ATOM 0 HD3 LYS A 16 21.991 38.827 31.469 1.00 0.00 H new ATOM 0 HE2 LYS A 16 23.831 38.203 33.098 1.00 0.00 H new ATOM 0 HE3 LYS A 16 24.990 38.957 32.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 24.296 40.468 33.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 23.794 41.052 32.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 22.671 40.322 33.289 1.00 0.00 H new ATOM 220 N VAL A 17 23.630 35.350 27.143 1.00 0.00 N ATOM 221 CA VAL A 17 22.520 34.999 26.234 1.00 0.00 C ATOM 222 C VAL A 17 22.517 33.523 25.834 1.00 0.00 C ATOM 223 O VAL A 17 21.448 32.917 25.779 1.00 0.00 O ATOM 224 CB VAL A 17 22.546 35.897 24.990 1.00 0.00 C ATOM 225 CG1 VAL A 17 21.377 35.642 24.035 1.00 0.00 C ATOM 226 CG2 VAL A 17 22.469 37.373 25.401 1.00 0.00 C ATOM 0 H VAL A 17 24.421 35.779 26.663 1.00 0.00 H new ATOM 0 HA VAL A 17 21.595 35.171 26.785 1.00 0.00 H new ATOM 0 HB VAL A 17 23.479 35.661 24.479 1.00 0.00 H new ATOM 0 HG11 VAL A 17 21.456 36.310 23.177 1.00 0.00 H new ATOM 0 HG12 VAL A 17 21.405 34.607 23.693 1.00 0.00 H new ATOM 0 HG13 VAL A 17 20.436 35.827 24.554 1.00 0.00 H new ATOM 0 HG21 VAL A 17 22.488 38.000 24.510 1.00 0.00 H new ATOM 0 HG22 VAL A 17 21.544 37.550 25.950 1.00 0.00 H new ATOM 0 HG23 VAL A 17 23.320 37.619 26.036 1.00 0.00 H new ATOM 236 N SER A 18 23.689 32.924 25.606 1.00 0.00 N ATOM 237 CA SER A 18 23.841 31.478 25.380 1.00 0.00 C ATOM 238 C SER A 18 23.526 30.691 26.650 1.00 0.00 C ATOM 239 O SER A 18 22.758 29.728 26.603 1.00 0.00 O ATOM 240 CB SER A 18 25.267 31.185 24.917 1.00 0.00 C ATOM 241 OG SER A 18 25.436 29.871 24.424 1.00 0.00 O ATOM 0 H SER A 18 24.572 33.433 25.572 1.00 0.00 H new ATOM 0 HA SER A 18 23.136 31.167 24.609 1.00 0.00 H new ATOM 0 HB2 SER A 18 25.542 31.896 24.138 1.00 0.00 H new ATOM 0 HB3 SER A 18 25.952 31.344 25.750 1.00 0.00 H new ATOM 0 HG SER A 18 26.366 29.744 24.142 1.00 0.00 H new ATOM 247 N GLN A 19 24.018 31.144 27.813 1.00 0.00 N ATOM 248 CA GLN A 19 23.568 30.588 29.098 1.00 0.00 C ATOM 249 C GLN A 19 22.056 30.795 29.365 1.00 0.00 C ATOM 250 O GLN A 19 21.399 29.862 29.825 1.00 0.00 O ATOM 251 CB GLN A 19 24.461 31.128 30.224 1.00 0.00 C ATOM 252 CG GLN A 19 25.874 30.537 30.092 1.00 0.00 C ATOM 253 CD GLN A 19 26.888 31.077 31.092 1.00 0.00 C ATOM 254 OE1 GLN A 19 26.597 31.851 31.995 1.00 0.00 O ATOM 255 NE2 GLN A 19 28.127 30.669 30.947 1.00 0.00 N ATOM 0 H GLN A 19 24.717 31.883 27.891 1.00 0.00 H new ATOM 0 HA GLN A 19 23.679 29.504 29.058 1.00 0.00 H new ATOM 0 HB2 GLN A 19 24.505 32.216 30.176 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.037 30.869 31.194 1.00 0.00 H new ATOM 0 HG2 GLN A 19 25.812 29.455 30.207 1.00 0.00 H new ATOM 0 HG3 GLN A 19 26.241 30.730 29.084 1.00 0.00 H new ATOM 0 HE21 GLN A 19 28.367 30.024 30.194 1.00 0.00 H new ATOM 0 HE22 GLN A 19 28.850 30.997 31.587 1.00 0.00 H new ATOM 264 N ASP A 20 21.462 31.932 28.985 1.00 0.00 N ATOM 265 CA ASP A 20 20.009 32.183 29.083 1.00 0.00 C ATOM 266 C ASP A 20 19.193 31.289 28.129 1.00 0.00 C ATOM 267 O ASP A 20 18.118 30.819 28.496 1.00 0.00 O ATOM 268 CB ASP A 20 19.736 33.673 28.831 1.00 0.00 C ATOM 269 CG ASP A 20 18.251 34.021 28.722 1.00 0.00 C ATOM 270 OD1 ASP A 20 17.562 34.191 29.757 1.00 0.00 O ATOM 271 OD2 ASP A 20 17.742 34.158 27.591 1.00 0.00 O ATOM 0 H ASP A 20 21.980 32.719 28.594 1.00 0.00 H new ATOM 0 HA ASP A 20 19.682 31.922 30.089 1.00 0.00 H new ATOM 0 HB2 ASP A 20 20.177 34.255 29.640 1.00 0.00 H new ATOM 0 HB3 ASP A 20 20.238 33.974 27.912 1.00 0.00 H new ATOM 276 N TYR A 21 19.712 30.986 26.932 1.00 0.00 N ATOM 277 CA TYR A 21 19.130 29.950 26.066 1.00 0.00 C ATOM 278 C TYR A 21 19.222 28.552 26.698 1.00 0.00 C ATOM 279 O TYR A 21 18.245 27.802 26.662 1.00 0.00 O ATOM 280 CB TYR A 21 19.802 29.973 24.690 1.00 0.00 C ATOM 281 CG TYR A 21 19.129 29.090 23.648 1.00 0.00 C ATOM 282 CD1 TYR A 21 18.089 29.605 22.852 1.00 0.00 C ATOM 283 CD2 TYR A 21 19.551 27.759 23.459 1.00 0.00 C ATOM 284 CE1 TYR A 21 17.477 28.794 21.875 1.00 0.00 C ATOM 285 CE2 TYR A 21 18.950 26.949 22.474 1.00 0.00 C ATOM 286 CZ TYR A 21 17.906 27.465 21.677 1.00 0.00 C ATOM 287 OH TYR A 21 17.331 26.706 20.702 1.00 0.00 O ATOM 0 H TYR A 21 20.535 31.444 26.540 1.00 0.00 H new ATOM 0 HA TYR A 21 18.070 30.175 25.946 1.00 0.00 H new ATOM 0 HB2 TYR A 21 19.818 30.999 24.324 1.00 0.00 H new ATOM 0 HB3 TYR A 21 20.840 29.658 24.800 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.759 30.624 22.990 1.00 0.00 H new ATOM 0 HD2 TYR A 21 20.342 27.356 24.074 1.00 0.00 H new ATOM 0 HE1 TYR A 21 16.674 29.193 21.274 1.00 0.00 H new ATOM 0 HE2 TYR A 21 19.289 25.934 22.329 1.00 0.00 H new ATOM 0 HH TYR A 21 17.741 25.816 20.696 1.00 0.00 H new ATOM 297 N CYS A 22 20.334 28.211 27.361 1.00 0.00 N ATOM 298 CA CYS A 22 20.454 26.926 28.072 1.00 0.00 C ATOM 299 C CYS A 22 19.430 26.813 29.215 1.00 0.00 C ATOM 300 O CYS A 22 18.836 25.756 29.434 1.00 0.00 O ATOM 301 CB CYS A 22 21.889 26.697 28.570 1.00 0.00 C ATOM 302 SG CYS A 22 22.056 25.157 29.521 1.00 0.00 S ATOM 0 H CYS A 22 21.163 28.803 27.422 1.00 0.00 H new ATOM 0 HA CYS A 22 20.226 26.134 27.359 1.00 0.00 H new ATOM 0 HB2 CYS A 22 22.567 26.669 27.717 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.194 27.539 29.191 1.00 0.00 H new ATOM 307 N LEU A 23 19.127 27.933 29.867 1.00 0.00 N ATOM 308 CA LEU A 23 18.076 28.063 30.875 1.00 0.00 C ATOM 309 C LEU A 23 16.639 27.917 30.343 1.00 0.00 C ATOM 310 O LEU A 23 15.691 27.858 31.129 1.00 0.00 O ATOM 311 CB LEU A 23 18.289 29.407 31.577 1.00 0.00 C ATOM 312 CG LEU A 23 18.930 29.253 32.963 1.00 0.00 C ATOM 313 CD1 LEU A 23 20.275 28.516 32.959 1.00 0.00 C ATOM 314 CD2 LEU A 23 19.165 30.647 33.515 1.00 0.00 C ATOM 0 H LEU A 23 19.625 28.808 29.702 1.00 0.00 H new ATOM 0 HA LEU A 23 18.167 27.228 31.569 1.00 0.00 H new ATOM 0 HB2 LEU A 23 18.922 30.041 30.956 1.00 0.00 H new ATOM 0 HB3 LEU A 23 17.330 29.916 31.678 1.00 0.00 H new ATOM 0 HG LEU A 23 18.247 28.654 33.566 1.00 0.00 H new ATOM 0 HD11 LEU A 23 20.657 28.451 33.978 1.00 0.00 H new ATOM 0 HD12 LEU A 23 20.138 27.512 32.558 1.00 0.00 H new ATOM 0 HD13 LEU A 23 20.986 29.061 32.338 1.00 0.00 H new ATOM 0 HD21 LEU A 23 19.621 30.575 34.502 1.00 0.00 H new ATOM 0 HD22 LEU A 23 19.829 31.195 32.847 1.00 0.00 H new ATOM 0 HD23 LEU A 23 18.213 31.173 33.592 1.00 0.00 H new ATOM 326 N LYS A 24 16.454 27.820 29.026 1.00 0.00 N ATOM 327 CA LYS A 24 15.169 27.512 28.377 1.00 0.00 C ATOM 328 C LYS A 24 15.195 26.170 27.635 1.00 0.00 C ATOM 329 O LYS A 24 14.141 25.568 27.436 1.00 0.00 O ATOM 330 CB LYS A 24 14.778 28.685 27.457 1.00 0.00 C ATOM 331 CG LYS A 24 14.632 30.006 28.233 1.00 0.00 C ATOM 332 CD LYS A 24 14.281 31.203 27.334 1.00 0.00 C ATOM 333 CE LYS A 24 15.298 32.342 27.498 1.00 0.00 C ATOM 334 NZ LYS A 24 15.166 33.060 28.788 1.00 0.00 N ATOM 0 H LYS A 24 17.213 27.957 28.358 1.00 0.00 H new ATOM 0 HA LYS A 24 14.405 27.397 29.146 1.00 0.00 H new ATOM 0 HB2 LYS A 24 15.533 28.803 26.680 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.838 28.454 26.955 1.00 0.00 H new ATOM 0 HG2 LYS A 24 13.858 29.890 28.991 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.564 30.216 28.758 1.00 0.00 H new ATOM 0 HD2 LYS A 24 14.255 30.883 26.292 1.00 0.00 H new ATOM 0 HD3 LYS A 24 13.283 31.565 27.581 1.00 0.00 H new ATOM 0 HE2 LYS A 24 16.306 31.935 27.417 1.00 0.00 H new ATOM 0 HE3 LYS A 24 15.174 33.052 26.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 14.892 34.047 28.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 14.438 32.598 29.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.076 33.039 29.292 1.00 0.00 H new ATOM 348 N HIS A 25 16.381 25.690 27.242 1.00 0.00 N ATOM 349 CA HIS A 25 16.536 24.618 26.243 1.00 0.00 C ATOM 350 C HIS A 25 17.640 23.569 26.504 1.00 0.00 C ATOM 351 O HIS A 25 17.826 22.700 25.655 1.00 0.00 O ATOM 352 CB HIS A 25 16.733 25.274 24.860 1.00 0.00 C ATOM 353 CG HIS A 25 15.599 26.167 24.411 1.00 0.00 C ATOM 354 ND1 HIS A 25 14.357 25.724 23.946 1.00 0.00 N ATOM 355 CD2 HIS A 25 15.623 27.533 24.362 1.00 0.00 C ATOM 356 CE1 HIS A 25 13.679 26.830 23.597 1.00 0.00 C ATOM 357 NE2 HIS A 25 14.415 27.930 23.829 1.00 0.00 N ATOM 0 H HIS A 25 17.268 26.035 27.609 1.00 0.00 H new ATOM 0 HA HIS A 25 15.620 24.030 26.304 1.00 0.00 H new ATOM 0 HB2 HIS A 25 17.652 25.860 24.880 1.00 0.00 H new ATOM 0 HB3 HIS A 25 16.873 24.488 24.118 1.00 0.00 H new ATOM 0 HD2 HIS A 25 16.431 28.176 24.679 1.00 0.00 H new ATOM 0 HE1 HIS A 25 12.680 26.834 23.187 1.00 0.00 H new ATOM 0 HE2 HIS A 25 14.130 28.891 23.643 1.00 0.00 H new ATOM 365 N CYS A 26 18.393 23.612 27.613 1.00 0.00 N ATOM 366 CA CYS A 26 19.456 22.642 27.961 1.00 0.00 C ATOM 367 C CYS A 26 20.584 22.435 26.910 1.00 0.00 C ATOM 368 O CYS A 26 21.369 21.488 26.989 1.00 0.00 O ATOM 369 CB CYS A 26 18.811 21.327 28.418 1.00 0.00 C ATOM 370 SG CYS A 26 17.770 21.439 29.900 1.00 0.00 S ATOM 0 H CYS A 26 18.280 24.342 28.317 1.00 0.00 H new ATOM 0 HA CYS A 26 20.011 23.092 28.784 1.00 0.00 H new ATOM 0 HB2 CYS A 26 18.206 20.936 27.600 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.602 20.601 28.605 1.00 0.00 H new ATOM 375 N LYS A 27 20.691 23.349 25.943 1.00 0.00 N ATOM 376 CA LYS A 27 21.718 23.440 24.895 1.00 0.00 C ATOM 377 C LYS A 27 22.285 24.858 24.832 1.00 0.00 C ATOM 378 O LYS A 27 21.692 25.780 25.388 1.00 0.00 O ATOM 379 CB LYS A 27 21.098 23.078 23.534 1.00 0.00 C ATOM 380 CG LYS A 27 20.749 21.593 23.398 1.00 0.00 C ATOM 381 CD LYS A 27 20.223 21.335 21.983 1.00 0.00 C ATOM 382 CE LYS A 27 19.905 19.850 21.794 1.00 0.00 C ATOM 383 NZ LYS A 27 19.569 19.521 20.389 1.00 0.00 N ATOM 0 H LYS A 27 20.011 24.105 25.864 1.00 0.00 H new ATOM 0 HA LYS A 27 22.524 22.744 25.130 1.00 0.00 H new ATOM 0 HB2 LYS A 27 20.195 23.670 23.386 1.00 0.00 H new ATOM 0 HB3 LYS A 27 21.794 23.354 22.742 1.00 0.00 H new ATOM 0 HG2 LYS A 27 21.629 20.980 23.591 1.00 0.00 H new ATOM 0 HG3 LYS A 27 19.998 21.313 24.136 1.00 0.00 H new ATOM 0 HD2 LYS A 27 19.327 21.930 21.807 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.965 21.651 21.249 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.762 19.254 22.109 1.00 0.00 H new ATOM 0 HE3 LYS A 27 19.070 19.575 22.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 19.361 18.505 20.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 18.735 20.069 20.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 20.374 19.758 19.775 1.00 0.00 H new ATOM 397 N CYS A 28 23.383 25.052 24.111 1.00 0.00 N ATOM 398 CA CYS A 28 23.857 26.395 23.771 1.00 0.00 C ATOM 399 C CYS A 28 22.966 27.037 22.687 1.00 0.00 C ATOM 400 O CYS A 28 22.127 26.361 22.083 1.00 0.00 O ATOM 401 CB CYS A 28 25.335 26.338 23.367 1.00 0.00 C ATOM 402 SG CYS A 28 26.430 25.415 24.483 1.00 0.00 S ATOM 0 H CYS A 28 23.965 24.297 23.748 1.00 0.00 H new ATOM 0 HA CYS A 28 23.782 27.038 24.648 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.403 25.894 22.374 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.709 27.359 23.286 1.00 0.00 H new ATOM 407 N ILE A 29 23.111 28.343 22.451 1.00 0.00 N ATOM 408 CA ILE A 29 22.276 29.080 21.485 1.00 0.00 C ATOM 409 C ILE A 29 22.732 28.852 20.022 1.00 0.00 C ATOM 410 O ILE A 29 23.933 28.965 19.763 1.00 0.00 O ATOM 411 CB ILE A 29 22.193 30.563 21.896 1.00 0.00 C ATOM 412 CG1 ILE A 29 21.086 31.293 21.119 1.00 0.00 C ATOM 413 CG2 ILE A 29 23.540 31.295 21.792 1.00 0.00 C ATOM 414 CD1 ILE A 29 20.764 32.669 21.706 1.00 0.00 C ATOM 0 H ILE A 29 23.807 28.923 22.920 1.00 0.00 H new ATOM 0 HA ILE A 29 21.261 28.683 21.513 1.00 0.00 H new ATOM 0 HB ILE A 29 21.928 30.577 22.953 1.00 0.00 H new ATOM 0 HG12 ILE A 29 21.393 31.408 20.079 1.00 0.00 H new ATOM 0 HG13 ILE A 29 20.183 30.682 21.119 1.00 0.00 H new ATOM 0 HG21 ILE A 29 23.414 32.334 22.095 1.00 0.00 H new ATOM 0 HG22 ILE A 29 24.268 30.813 22.445 1.00 0.00 H new ATOM 0 HG23 ILE A 29 23.896 31.258 20.762 1.00 0.00 H new ATOM 0 HD11 ILE A 29 19.976 33.140 21.118 1.00 0.00 H new ATOM 0 HD12 ILE A 29 20.429 32.555 22.737 1.00 0.00 H new ATOM 0 HD13 ILE A 29 21.657 33.293 21.681 1.00 0.00 H new ATOM 426 N PRO A 30 21.835 28.544 19.056 1.00 0.00 N ATOM 427 CA PRO A 30 22.215 28.172 17.684 1.00 0.00 C ATOM 428 C PRO A 30 23.042 29.229 16.926 1.00 0.00 C ATOM 429 O PRO A 30 22.505 30.254 16.483 1.00 0.00 O ATOM 430 CB PRO A 30 20.893 27.854 16.969 1.00 0.00 C ATOM 431 CG PRO A 30 20.011 27.341 18.095 1.00 0.00 C ATOM 432 CD PRO A 30 20.423 28.237 19.260 1.00 0.00 C ATOM 0 HA PRO A 30 22.894 27.319 17.713 1.00 0.00 H new ATOM 0 HB2 PRO A 30 20.468 28.738 16.494 1.00 0.00 H new ATOM 0 HB3 PRO A 30 21.026 27.106 16.188 1.00 0.00 H new ATOM 0 HG2 PRO A 30 18.951 27.440 17.860 1.00 0.00 H new ATOM 0 HG3 PRO A 30 20.193 26.287 18.307 1.00 0.00 H new ATOM 0 HD2 PRO A 30 19.825 29.148 19.281 1.00 0.00 H new ATOM 0 HD3 PRO A 30 20.268 27.732 20.214 1.00 0.00 H new ATOM 440 N ARG A 31 24.345 28.952 16.761 1.00 0.00 N ATOM 441 CA ARG A 31 25.363 29.813 16.126 1.00 0.00 C ATOM 442 C ARG A 31 26.310 28.993 15.251 1.00 0.00 C ATOM 443 O ARG A 31 27.268 28.380 15.769 1.00 0.00 O ATOM 444 CB ARG A 31 26.122 30.618 17.207 1.00 0.00 C ATOM 445 CG ARG A 31 25.253 31.726 17.830 1.00 0.00 C ATOM 446 CD ARG A 31 25.990 32.549 18.896 1.00 0.00 C ATOM 447 NE ARG A 31 25.132 33.644 19.381 1.00 0.00 N ATOM 448 CZ ARG A 31 25.146 34.244 20.554 1.00 0.00 C ATOM 449 NH1 ARG A 31 26.049 34.033 21.467 1.00 0.00 N ATOM 450 NH2 ARG A 31 24.208 35.090 20.842 1.00 0.00 N ATOM 451 OXT ARG A 31 26.110 28.987 14.012 1.00 0.00 O ATOM 0 H ARG A 31 24.742 28.070 17.085 1.00 0.00 H new ATOM 0 HA ARG A 31 24.864 30.523 15.467 1.00 0.00 H new ATOM 0 HB2 ARG A 31 26.459 29.940 17.991 1.00 0.00 H new ATOM 0 HB3 ARG A 31 27.013 31.064 16.766 1.00 0.00 H new ATOM 0 HG2 ARG A 31 24.907 32.393 17.041 1.00 0.00 H new ATOM 0 HG3 ARG A 31 24.367 31.275 18.277 1.00 0.00 H new ATOM 0 HD2 ARG A 31 26.276 31.906 19.728 1.00 0.00 H new ATOM 0 HD3 ARG A 31 26.910 32.957 18.478 1.00 0.00 H new ATOM 0 HE ARG A 31 24.433 33.983 18.720 1.00 0.00 H new ATOM 0 HH11 ARG A 31 26.804 33.369 21.294 1.00 0.00 H new ATOM 0 HH12 ARG A 31 26.002 34.531 22.356 1.00 0.00 H new ATOM 0 HH21 ARG A 31 23.471 35.284 20.164 1.00 0.00 H new ATOM 0 HH22 ARG A 31 24.207 35.562 21.746 1.00 0.00 H new TER 465 ARG A 31