USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 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 26 ASN : amide:sc= 0.787 K(o=1.9,f=-2) USER MOD Set 1.2: A 27 THR OG1 : rot -70:sc= 1.12 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 154:sc= 0.281 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.266 K(o=0.55,f=-1.8) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.15 X(o=2.5,f=2.4) USER MOD Set 3.2: A 5 SER OG : rot -72:sc= 0.545 USER MOD Set 3.3: A 6 THR OG1 : rot 165:sc= 0.825 USER MOD Single : A 1 CYS N :NH3+ 139:sc= 0.0624 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0585 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= 1.14 (180deg=0.462) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 13:sc= 0.749 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 45.669 30.115 25.431 1.00 0.00 N ATOM 2 CA CYS A 1 45.885 28.650 25.349 1.00 0.00 C ATOM 3 C CYS A 1 47.350 28.341 25.650 1.00 0.00 C ATOM 4 O CYS A 1 48.214 29.134 25.289 1.00 0.00 O ATOM 5 CB CYS A 1 45.471 28.077 23.973 1.00 0.00 C ATOM 6 SG CYS A 1 45.834 26.306 23.699 1.00 0.00 S ATOM 0 H1 CYS A 1 45.045 30.418 24.656 1.00 0.00 H new ATOM 0 H2 CYS A 1 45.228 30.350 26.343 1.00 0.00 H new ATOM 0 H3 CYS A 1 46.583 30.606 25.351 1.00 0.00 H new ATOM 0 HA CYS A 1 45.249 28.167 26.091 1.00 0.00 H new ATOM 0 HB2 CYS A 1 44.400 28.232 23.845 1.00 0.00 H new ATOM 0 HB3 CYS A 1 45.972 28.654 23.196 1.00 0.00 H new ATOM 11 N SER A 2 47.632 27.198 26.280 1.00 0.00 N ATOM 12 CA SER A 2 48.988 26.708 26.604 1.00 0.00 C ATOM 13 C SER A 2 49.089 25.196 26.376 1.00 0.00 C ATOM 14 O SER A 2 49.716 24.762 25.410 1.00 0.00 O ATOM 15 CB SER A 2 49.378 27.124 28.031 1.00 0.00 C ATOM 16 OG SER A 2 48.397 26.709 28.972 1.00 0.00 O ATOM 0 H SER A 2 46.900 26.560 26.593 1.00 0.00 H new ATOM 0 HA SER A 2 49.708 27.171 25.929 1.00 0.00 H new ATOM 0 HB2 SER A 2 50.342 26.687 28.290 1.00 0.00 H new ATOM 0 HB3 SER A 2 49.496 28.207 28.078 1.00 0.00 H new ATOM 0 HG SER A 2 48.670 26.984 29.872 1.00 0.00 H new ATOM 22 N ASN A 3 48.427 24.390 27.218 1.00 0.00 N ATOM 23 CA ASN A 3 48.408 22.937 27.080 1.00 0.00 C ATOM 24 C ASN A 3 47.449 22.489 25.950 1.00 0.00 C ATOM 25 O ASN A 3 46.228 22.617 26.073 1.00 0.00 O ATOM 26 CB ASN A 3 48.035 22.263 28.411 1.00 0.00 C ATOM 27 CG ASN A 3 48.014 20.753 28.218 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.893 20.186 27.592 1.00 0.00 O ATOM 29 ND2 ASN A 3 46.992 20.075 28.672 1.00 0.00 N ATOM 0 H ASN A 3 47.890 24.734 28.014 1.00 0.00 H new ATOM 0 HA ASN A 3 49.414 22.620 26.807 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.755 22.533 29.184 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.059 22.612 28.749 1.00 0.00 H new ATOM 0 HD21 ASN A 3 46.930 19.071 28.502 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.257 20.550 29.196 1.00 0.00 H new ATOM 36 N LEU A 4 48.005 21.921 24.874 1.00 0.00 N ATOM 37 CA LEU A 4 47.268 21.461 23.699 1.00 0.00 C ATOM 38 C LEU A 4 46.119 20.501 24.031 1.00 0.00 C ATOM 39 O LEU A 4 45.024 20.695 23.506 1.00 0.00 O ATOM 40 CB LEU A 4 48.235 20.823 22.669 1.00 0.00 C ATOM 41 CG LEU A 4 49.218 21.811 22.009 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.229 21.033 21.167 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.509 22.809 21.087 1.00 0.00 C ATOM 0 H LEU A 4 49.010 21.766 24.798 1.00 0.00 H new ATOM 0 HA LEU A 4 46.804 22.346 23.263 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.807 20.039 23.166 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.646 20.342 21.888 1.00 0.00 H new ATOM 0 HG LEU A 4 49.705 22.364 22.813 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.925 21.729 20.699 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.780 20.343 21.806 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.704 20.471 20.395 1.00 0.00 H new ATOM 0 HD21 LEU A 4 49.244 23.483 20.647 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.992 22.268 20.295 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.786 23.387 21.663 1.00 0.00 H new ATOM 55 N SER A 5 46.330 19.487 24.885 1.00 0.00 N ATOM 56 CA SER A 5 45.242 18.559 25.242 1.00 0.00 C ATOM 57 C SER A 5 44.086 19.281 25.925 1.00 0.00 C ATOM 58 O SER A 5 42.942 19.030 25.569 1.00 0.00 O ATOM 59 CB SER A 5 45.723 17.333 26.039 1.00 0.00 C ATOM 60 OG SER A 5 46.453 17.660 27.208 1.00 0.00 O ATOM 0 H SER A 5 47.224 19.290 25.334 1.00 0.00 H new ATOM 0 HA SER A 5 44.862 18.160 24.301 1.00 0.00 H new ATOM 0 HB2 SER A 5 44.858 16.731 26.319 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.347 16.714 25.394 1.00 0.00 H new ATOM 0 HG SER A 5 47.336 18.003 26.957 1.00 0.00 H new ATOM 66 N THR A 6 44.343 20.228 26.834 1.00 0.00 N ATOM 67 CA THR A 6 43.297 21.027 27.504 1.00 0.00 C ATOM 68 C THR A 6 42.508 21.856 26.491 1.00 0.00 C ATOM 69 O THR A 6 41.278 21.867 26.546 1.00 0.00 O ATOM 70 CB THR A 6 43.902 21.959 28.572 1.00 0.00 C ATOM 71 OG1 THR A 6 44.542 21.180 29.552 1.00 0.00 O ATOM 72 CG2 THR A 6 42.872 22.820 29.303 1.00 0.00 C ATOM 0 H THR A 6 45.289 20.468 27.132 1.00 0.00 H new ATOM 0 HA THR A 6 42.621 20.326 27.994 1.00 0.00 H new ATOM 0 HB THR A 6 44.582 22.621 28.036 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.126 21.751 30.094 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.377 23.447 30.037 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.350 23.452 28.584 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.153 22.176 29.809 1.00 0.00 H new ATOM 80 N CYS A 7 43.186 22.540 25.555 1.00 0.00 N ATOM 81 CA CYS A 7 42.536 23.340 24.515 1.00 0.00 C ATOM 82 C CYS A 7 41.672 22.468 23.575 1.00 0.00 C ATOM 83 O CYS A 7 40.513 22.806 23.329 1.00 0.00 O ATOM 84 CB CYS A 7 43.592 24.186 23.784 1.00 0.00 C ATOM 85 SG CYS A 7 44.554 25.266 24.902 1.00 0.00 S ATOM 0 H CYS A 7 44.205 22.551 25.502 1.00 0.00 H new ATOM 0 HA CYS A 7 41.830 24.031 24.975 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.275 23.523 23.254 1.00 0.00 H new ATOM 0 HB3 CYS A 7 43.098 24.801 23.032 1.00 0.00 H new ATOM 90 N VAL A 8 42.198 21.330 23.092 1.00 0.00 N ATOM 91 CA VAL A 8 41.464 20.376 22.232 1.00 0.00 C ATOM 92 C VAL A 8 40.267 19.779 22.979 1.00 0.00 C ATOM 93 O VAL A 8 39.148 19.812 22.462 1.00 0.00 O ATOM 94 CB VAL A 8 42.397 19.262 21.706 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.640 18.119 21.012 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.385 19.835 20.685 1.00 0.00 C ATOM 0 H VAL A 8 43.156 21.040 23.288 1.00 0.00 H new ATOM 0 HA VAL A 8 41.087 20.927 21.370 1.00 0.00 H new ATOM 0 HB VAL A 8 42.907 18.866 22.584 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.351 17.369 20.665 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.945 17.662 21.717 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.086 18.514 20.161 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.036 19.039 20.323 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.835 20.263 19.847 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.988 20.610 21.158 1.00 0.00 H new ATOM 106 N LEU A 9 40.460 19.282 24.207 1.00 0.00 N ATOM 107 CA LEU A 9 39.375 18.729 25.032 1.00 0.00 C ATOM 108 C LEU A 9 38.276 19.764 25.282 1.00 0.00 C ATOM 109 O LEU A 9 37.105 19.400 25.316 1.00 0.00 O ATOM 110 CB LEU A 9 39.914 18.104 26.325 1.00 0.00 C ATOM 111 CG LEU A 9 40.702 16.797 26.113 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.333 16.357 27.433 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.822 15.650 25.605 1.00 0.00 C ATOM 0 H LEU A 9 41.374 19.251 24.659 1.00 0.00 H new ATOM 0 HA LEU A 9 38.909 17.918 24.472 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.559 18.827 26.824 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.078 17.907 26.996 1.00 0.00 H new ATOM 0 HG LEU A 9 41.460 17.009 25.358 1.00 0.00 H new ATOM 0 HD11 LEU A 9 41.890 15.432 27.280 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.010 17.133 27.789 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.550 16.191 28.173 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.430 14.755 25.474 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.032 15.449 26.329 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.376 15.929 24.650 1.00 0.00 H new ATOM 125 N GLY A 10 38.621 21.051 25.409 1.00 0.00 N ATOM 126 CA GLY A 10 37.646 22.131 25.590 1.00 0.00 C ATOM 127 C GLY A 10 36.664 22.152 24.403 1.00 0.00 C ATOM 128 O GLY A 10 35.449 22.173 24.600 1.00 0.00 O ATOM 0 H GLY A 10 39.589 21.373 25.389 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.100 21.988 26.523 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.161 23.089 25.665 1.00 0.00 H new ATOM 132 N LYS A 11 37.195 22.089 23.173 1.00 0.00 N ATOM 133 CA LYS A 11 36.383 22.039 21.943 1.00 0.00 C ATOM 134 C LYS A 11 35.602 20.722 21.848 1.00 0.00 C ATOM 135 O LYS A 11 34.433 20.777 21.465 1.00 0.00 O ATOM 136 CB LYS A 11 37.256 22.275 20.702 1.00 0.00 C ATOM 137 CG LYS A 11 37.769 23.722 20.573 1.00 0.00 C ATOM 138 CD LYS A 11 36.614 24.710 20.369 1.00 0.00 C ATOM 139 CE LYS A 11 37.098 26.134 20.108 1.00 0.00 C ATOM 140 NZ LYS A 11 35.934 26.999 19.836 1.00 0.00 N ATOM 0 H LYS A 11 38.200 22.071 23.000 1.00 0.00 H new ATOM 0 HA LYS A 11 35.650 22.845 21.986 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.109 21.598 20.735 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.682 22.021 19.811 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.327 23.993 21.469 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.461 23.791 19.734 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.002 24.379 19.530 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.975 24.704 21.252 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.650 26.507 20.971 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.783 26.149 19.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.165 27.981 20.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.693 26.949 18.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.123 26.678 20.402 1.00 0.00 H new ATOM 154 N LEU A 12 36.193 19.582 22.241 1.00 0.00 N ATOM 155 CA LEU A 12 35.470 18.301 22.234 1.00 0.00 C ATOM 156 C LEU A 12 34.275 18.360 23.205 1.00 0.00 C ATOM 157 O LEU A 12 33.169 17.972 22.834 1.00 0.00 O ATOM 158 CB LEU A 12 36.412 17.123 22.565 1.00 0.00 C ATOM 159 CG LEU A 12 36.915 16.388 21.316 1.00 0.00 C ATOM 160 CD1 LEU A 12 37.815 17.257 20.440 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.696 15.149 21.730 1.00 0.00 C ATOM 0 H LEU A 12 37.159 19.521 22.564 1.00 0.00 H new ATOM 0 HA LEU A 12 35.084 18.128 21.229 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.267 17.496 23.129 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.889 16.417 23.209 1.00 0.00 H new ATOM 0 HG LEU A 12 36.034 16.122 20.733 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.140 16.684 19.572 1.00 0.00 H new ATOM 0 HD12 LEU A 12 37.262 18.136 20.109 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.686 17.572 21.014 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.052 14.629 20.840 1.00 0.00 H new ATOM 0 HD22 LEU A 12 38.548 15.444 22.343 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.049 14.485 22.303 1.00 0.00 H new ATOM 173 N SER A 13 34.444 18.923 24.410 1.00 0.00 N ATOM 174 CA SER A 13 33.348 19.080 25.367 1.00 0.00 C ATOM 175 C SER A 13 32.281 20.021 24.801 1.00 0.00 C ATOM 176 O SER A 13 31.085 19.772 24.956 1.00 0.00 O ATOM 177 CB SER A 13 33.850 19.602 26.719 1.00 0.00 C ATOM 178 OG SER A 13 34.620 18.602 27.351 1.00 0.00 O ATOM 0 H SER A 13 35.340 19.279 24.744 1.00 0.00 H new ATOM 0 HA SER A 13 32.908 18.097 25.532 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.449 20.501 26.574 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.006 19.880 27.350 1.00 0.00 H new ATOM 0 HG SER A 13 34.943 18.935 28.214 1.00 0.00 H new ATOM 184 N GLN A 14 32.690 21.095 24.109 1.00 0.00 N ATOM 185 CA GLN A 14 31.795 22.060 23.438 1.00 0.00 C ATOM 186 C GLN A 14 30.918 21.339 22.392 1.00 0.00 C ATOM 187 O GLN A 14 29.717 21.598 22.318 1.00 0.00 O ATOM 188 CB GLN A 14 32.628 23.203 22.813 1.00 0.00 C ATOM 189 CG GLN A 14 31.802 24.460 22.473 1.00 0.00 C ATOM 190 CD GLN A 14 32.516 25.435 21.519 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.671 25.819 21.669 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.839 25.903 20.487 1.00 0.00 N ATOM 0 H GLN A 14 33.677 21.326 23.995 1.00 0.00 H new ATOM 0 HA GLN A 14 31.122 22.505 24.171 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.425 23.479 23.504 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.106 22.837 21.904 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.858 24.152 22.023 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.558 24.984 23.397 1.00 0.00 H new ATOM 0 HE21 GLN A 14 30.876 25.605 20.331 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.279 26.562 19.845 1.00 0.00 H new ATOM 201 N GLU A 15 31.497 20.398 21.631 1.00 0.00 N ATOM 202 CA GLU A 15 30.837 19.562 20.624 1.00 0.00 C ATOM 203 C GLU A 15 29.896 18.527 21.270 1.00 0.00 C ATOM 204 O GLU A 15 28.718 18.452 20.918 1.00 0.00 O ATOM 205 CB GLU A 15 31.876 18.832 19.751 1.00 0.00 C ATOM 206 CG GLU A 15 32.622 19.741 18.762 1.00 0.00 C ATOM 207 CD GLU A 15 31.996 19.689 17.364 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.206 18.680 16.658 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.264 20.647 17.015 1.00 0.00 O ATOM 0 H GLU A 15 32.493 20.191 21.708 1.00 0.00 H new ATOM 0 HA GLU A 15 30.242 20.228 19.999 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.604 18.348 20.402 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.373 18.042 19.192 1.00 0.00 H new ATOM 0 HG2 GLU A 15 32.609 20.767 19.129 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.667 19.437 18.705 1.00 0.00 H new ATOM 216 N LEU A 16 30.401 17.732 22.219 1.00 0.00 N ATOM 217 CA LEU A 16 29.636 16.682 22.906 1.00 0.00 C ATOM 218 C LEU A 16 28.416 17.254 23.641 1.00 0.00 C ATOM 219 O LEU A 16 27.327 16.696 23.528 1.00 0.00 O ATOM 220 CB LEU A 16 30.549 15.891 23.861 1.00 0.00 C ATOM 221 CG LEU A 16 31.645 15.059 23.170 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.578 14.458 24.222 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.075 13.910 22.330 1.00 0.00 C ATOM 0 H LEU A 16 31.368 17.800 22.538 1.00 0.00 H new ATOM 0 HA LEU A 16 29.255 15.996 22.150 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.024 16.591 24.549 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.931 15.224 24.461 1.00 0.00 H new ATOM 0 HG LEU A 16 32.179 15.738 22.506 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.352 13.870 23.729 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.042 15.259 24.797 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.006 13.816 24.891 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.893 13.358 21.866 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.502 13.240 22.971 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.424 14.314 21.554 1.00 0.00 H new ATOM 235 N HIS A 17 28.560 18.387 24.339 1.00 0.00 N ATOM 236 CA HIS A 17 27.445 19.036 25.035 1.00 0.00 C ATOM 237 C HIS A 17 26.321 19.404 24.047 1.00 0.00 C ATOM 238 O HIS A 17 25.168 19.027 24.273 1.00 0.00 O ATOM 239 CB HIS A 17 27.959 20.217 25.871 1.00 0.00 C ATOM 240 CG HIS A 17 27.002 20.636 26.963 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.581 19.846 28.010 1.00 0.00 N ATOM 242 CD2 HIS A 17 26.445 21.875 27.136 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.787 20.591 28.799 1.00 0.00 C ATOM 244 NE2 HIS A 17 25.677 21.835 28.308 1.00 0.00 N ATOM 0 H HIS A 17 29.449 18.877 24.436 1.00 0.00 H new ATOM 0 HA HIS A 17 26.993 18.338 25.740 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.915 19.947 26.319 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.143 21.066 25.213 1.00 0.00 H new ATOM 0 HD2 HIS A 17 26.574 22.729 26.487 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.306 20.238 29.700 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.139 22.603 28.710 1.00 0.00 H new ATOM 252 N LYS A 18 26.627 20.131 22.948 1.00 0.00 N ATOM 253 CA LYS A 18 25.591 20.505 21.961 1.00 0.00 C ATOM 254 C LYS A 18 24.970 19.254 21.321 1.00 0.00 C ATOM 255 O LYS A 18 23.756 19.241 21.090 1.00 0.00 O ATOM 256 CB LYS A 18 26.082 21.528 20.909 1.00 0.00 C ATOM 257 CG LYS A 18 27.149 21.000 19.941 1.00 0.00 C ATOM 258 CD LYS A 18 27.467 21.933 18.761 1.00 0.00 C ATOM 259 CE LYS A 18 28.580 21.243 17.961 1.00 0.00 C ATOM 260 NZ LYS A 18 28.938 21.902 16.680 1.00 0.00 N ATOM 0 H LYS A 18 27.565 20.465 22.725 1.00 0.00 H new ATOM 0 HA LYS A 18 24.806 21.025 22.510 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.225 21.871 20.330 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.483 22.398 21.429 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.067 20.817 20.499 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.819 20.039 19.547 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.584 22.093 18.142 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.791 22.912 19.114 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.472 21.187 18.584 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.273 20.218 17.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.898 21.618 16.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.263 21.616 15.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 28.903 22.935 16.799 1.00 0.00 H new ATOM 274 N LEU A 19 25.770 18.206 21.087 1.00 0.00 N ATOM 275 CA LEU A 19 25.326 16.927 20.526 1.00 0.00 C ATOM 276 C LEU A 19 24.333 16.222 21.456 1.00 0.00 C ATOM 277 O LEU A 19 23.374 15.629 20.975 1.00 0.00 O ATOM 278 CB LEU A 19 26.546 16.058 20.182 1.00 0.00 C ATOM 279 CG LEU A 19 26.247 14.837 19.290 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.800 15.244 17.884 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.513 13.995 19.152 1.00 0.00 C ATOM 0 H LEU A 19 26.770 18.226 21.288 1.00 0.00 H new ATOM 0 HA LEU A 19 24.783 17.112 19.599 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.287 16.681 19.682 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.997 15.709 21.111 1.00 0.00 H new ATOM 0 HG LEU A 19 25.440 14.278 19.765 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.601 14.350 17.293 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.893 15.845 17.950 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.587 15.827 17.406 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.308 13.130 18.522 1.00 0.00 H new ATOM 0 HD22 LEU A 19 28.302 14.595 18.698 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.835 13.658 20.137 1.00 0.00 H new ATOM 293 N GLN A 20 24.550 16.282 22.779 1.00 0.00 N ATOM 294 CA GLN A 20 23.647 15.686 23.771 1.00 0.00 C ATOM 295 C GLN A 20 22.305 16.443 23.830 1.00 0.00 C ATOM 296 O GLN A 20 21.265 15.801 23.953 1.00 0.00 O ATOM 297 CB GLN A 20 24.272 15.703 25.170 1.00 0.00 C ATOM 298 CG GLN A 20 25.340 14.625 25.355 1.00 0.00 C ATOM 299 CD GLN A 20 25.953 14.645 26.756 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.716 15.521 27.131 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.650 13.674 27.590 1.00 0.00 N ATOM 0 H GLN A 20 25.359 16.747 23.190 1.00 0.00 H new ATOM 0 HA GLN A 20 23.474 14.656 23.459 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.715 16.682 25.353 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.488 15.563 25.915 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.900 13.646 25.168 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.128 14.767 24.615 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.015 12.931 27.299 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.050 13.664 28.528 1.00 0.00 H new ATOM 310 N THR A 21 22.297 17.766 23.660 1.00 0.00 N ATOM 311 CA THR A 21 21.051 18.553 23.589 1.00 0.00 C ATOM 312 C THR A 21 20.290 18.468 22.259 1.00 0.00 C ATOM 313 O THR A 21 19.062 18.533 22.266 1.00 0.00 O ATOM 314 CB THR A 21 21.295 20.041 23.907 1.00 0.00 C ATOM 315 OG1 THR A 21 22.401 20.574 23.207 1.00 0.00 O ATOM 316 CG2 THR A 21 21.582 20.256 25.400 1.00 0.00 C ATOM 0 H THR A 21 23.145 18.325 23.567 1.00 0.00 H new ATOM 0 HA THR A 21 20.423 18.086 24.348 1.00 0.00 H new ATOM 0 HB THR A 21 20.379 20.547 23.601 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.676 19.948 22.505 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.749 21.316 25.589 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.730 19.913 25.987 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.470 19.692 25.685 1.00 0.00 H new ATOM 324 N TYR A 22 20.978 18.318 21.123 1.00 0.00 N ATOM 325 CA TYR A 22 20.390 18.294 19.763 1.00 0.00 C ATOM 326 C TYR A 22 19.113 17.431 19.598 1.00 0.00 C ATOM 327 O TYR A 22 18.127 17.972 19.099 1.00 0.00 O ATOM 328 CB TYR A 22 21.496 17.983 18.747 1.00 0.00 C ATOM 329 CG TYR A 22 21.090 18.121 17.291 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.202 19.369 16.646 1.00 0.00 C ATOM 331 CD2 TYR A 22 20.634 17.002 16.564 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.880 19.493 15.278 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.302 17.123 15.201 1.00 0.00 C ATOM 334 CZ TYR A 22 20.434 18.370 14.548 1.00 0.00 C ATOM 335 OH TYR A 22 20.153 18.487 13.223 1.00 0.00 O ATOM 0 H TYR A 22 21.992 18.206 21.115 1.00 0.00 H new ATOM 0 HA TYR A 22 19.996 19.290 19.563 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.340 18.646 18.937 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.847 16.965 18.915 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.535 20.233 17.201 1.00 0.00 H new ATOM 0 HD2 TYR A 22 20.539 16.045 17.056 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.975 20.450 14.788 1.00 0.00 H new ATOM 0 HE2 TYR A 22 19.946 16.262 14.654 1.00 0.00 H new ATOM 0 HH TYR A 22 19.860 17.620 12.873 1.00 0.00 H new ATOM 345 N PRO A 23 19.048 16.151 20.031 1.00 0.00 N ATOM 346 CA PRO A 23 17.832 15.334 19.926 1.00 0.00 C ATOM 347 C PRO A 23 16.611 15.882 20.695 1.00 0.00 C ATOM 348 O PRO A 23 15.484 15.510 20.380 1.00 0.00 O ATOM 349 CB PRO A 23 18.203 13.943 20.468 1.00 0.00 C ATOM 350 CG PRO A 23 19.719 13.884 20.333 1.00 0.00 C ATOM 351 CD PRO A 23 20.116 15.337 20.587 1.00 0.00 C ATOM 0 HA PRO A 23 17.517 15.326 18.882 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.890 13.823 21.505 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.721 13.151 19.896 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.167 13.205 21.059 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.028 13.543 19.345 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.236 15.527 21.654 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.070 15.569 20.113 1.00 0.00 H new ATOM 359 N ARG A 24 16.823 16.746 21.699 1.00 0.00 N ATOM 360 CA ARG A 24 15.777 17.385 22.517 1.00 0.00 C ATOM 361 C ARG A 24 15.455 18.804 22.052 1.00 0.00 C ATOM 362 O ARG A 24 14.289 19.192 22.039 1.00 0.00 O ATOM 363 CB ARG A 24 16.212 17.341 23.996 1.00 0.00 C ATOM 364 CG ARG A 24 15.113 17.814 24.955 1.00 0.00 C ATOM 365 CD ARG A 24 15.513 17.614 26.423 1.00 0.00 C ATOM 366 NE ARG A 24 14.430 18.055 27.326 1.00 0.00 N ATOM 367 CZ ARG A 24 13.911 17.419 28.361 1.00 0.00 C ATOM 368 NH1 ARG A 24 14.388 16.286 28.801 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.887 17.923 28.990 1.00 0.00 N ATOM 0 H ARG A 24 17.763 17.031 21.975 1.00 0.00 H new ATOM 0 HA ARG A 24 14.847 16.829 22.399 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.499 16.322 24.255 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.096 17.965 24.128 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.903 18.869 24.776 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.193 17.267 24.751 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.738 16.563 26.603 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.422 18.176 26.637 1.00 0.00 H new ATOM 0 HE ARG A 24 14.030 18.971 27.124 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.192 15.859 28.342 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.956 15.828 29.604 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.486 18.809 28.683 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.487 17.431 29.789 1.00 0.00 H new ATOM 383 N THR A 25 16.473 19.579 21.673 1.00 0.00 N ATOM 384 CA THR A 25 16.361 20.951 21.156 1.00 0.00 C ATOM 385 C THR A 25 17.529 21.258 20.199 1.00 0.00 C ATOM 386 O THR A 25 18.664 21.472 20.610 1.00 0.00 O ATOM 387 CB THR A 25 16.195 21.950 22.325 1.00 0.00 C ATOM 388 OG1 THR A 25 15.799 23.241 21.892 1.00 0.00 O ATOM 389 CG2 THR A 25 17.401 22.126 23.251 1.00 0.00 C ATOM 0 H THR A 25 17.440 19.257 21.719 1.00 0.00 H new ATOM 0 HA THR A 25 15.460 21.060 20.553 1.00 0.00 H new ATOM 0 HB THR A 25 15.410 21.466 22.906 1.00 0.00 H new ATOM 0 HG1 THR A 25 15.707 23.832 22.668 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.160 22.851 24.029 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.649 21.169 23.711 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.254 22.483 22.674 1.00 0.00 H new ATOM 397 N ASN A 26 17.264 21.203 18.889 1.00 0.00 N ATOM 398 CA ASN A 26 18.265 21.428 17.839 1.00 0.00 C ATOM 399 C ASN A 26 18.556 22.922 17.591 1.00 0.00 C ATOM 400 O ASN A 26 19.658 23.272 17.181 1.00 0.00 O ATOM 401 CB ASN A 26 17.808 20.733 16.541 1.00 0.00 C ATOM 402 CG ASN A 26 16.443 21.184 16.057 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.250 22.296 15.593 1.00 0.00 O ATOM 404 ND2 ASN A 26 15.437 20.353 16.195 1.00 0.00 N ATOM 0 H ASN A 26 16.334 20.998 18.523 1.00 0.00 H new ATOM 0 HA ASN A 26 19.205 20.994 18.181 1.00 0.00 H new ATOM 0 HB2 ASN A 26 18.543 20.924 15.759 1.00 0.00 H new ATOM 0 HB3 ASN A 26 17.788 19.655 16.704 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.498 20.638 15.915 1.00 0.00 H new ATOM 0 HD22 ASN A 26 15.594 19.422 16.582 1.00 0.00 H new ATOM 411 N THR A 27 17.576 23.800 17.826 1.00 0.00 N ATOM 412 CA THR A 27 17.655 25.254 17.619 1.00 0.00 C ATOM 413 C THR A 27 16.847 25.991 18.690 1.00 0.00 C ATOM 414 O THR A 27 16.037 25.379 19.391 1.00 0.00 O ATOM 415 CB THR A 27 17.152 25.653 16.210 1.00 0.00 C ATOM 416 OG1 THR A 27 15.914 25.053 15.922 1.00 0.00 O ATOM 417 CG2 THR A 27 18.129 25.267 15.099 1.00 0.00 C ATOM 0 H THR A 27 16.666 23.507 18.181 1.00 0.00 H new ATOM 0 HA THR A 27 18.703 25.542 17.699 1.00 0.00 H new ATOM 0 HB THR A 27 17.056 26.738 16.235 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.040 24.090 15.790 1.00 0.00 H new ATOM 0 HG21 THR A 27 17.722 25.572 14.135 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.084 25.766 15.264 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.278 24.187 15.105 1.00 0.00 H new ATOM 425 N GLY A 28 17.068 27.302 18.820 1.00 0.00 N ATOM 426 CA GLY A 28 16.446 28.186 19.809 1.00 0.00 C ATOM 427 C GLY A 28 17.502 28.971 20.578 1.00 0.00 C ATOM 428 O GLY A 28 18.432 29.515 19.984 1.00 0.00 O ATOM 0 H GLY A 28 17.716 27.799 18.209 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.766 28.876 19.309 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.848 27.597 20.504 1.00 0.00 H new ATOM 432 N SER A 29 17.364 29.073 21.905 1.00 0.00 N ATOM 433 CA SER A 29 18.354 29.741 22.767 1.00 0.00 C ATOM 434 C SER A 29 19.579 28.852 23.031 1.00 0.00 C ATOM 435 O SER A 29 19.435 27.689 23.379 1.00 0.00 O ATOM 436 CB SER A 29 17.723 30.099 24.115 1.00 0.00 C ATOM 437 OG SER A 29 16.865 31.215 23.967 1.00 0.00 O ATOM 0 H SER A 29 16.565 28.696 22.414 1.00 0.00 H new ATOM 0 HA SER A 29 18.677 30.639 22.241 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.162 29.248 24.501 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.503 30.323 24.843 1.00 0.00 H new ATOM 0 HG SER A 29 16.464 31.437 24.833 1.00 0.00 H new ATOM 443 N GLY A 30 20.780 29.424 22.919 1.00 0.00 N ATOM 444 CA GLY A 30 22.048 28.719 23.131 1.00 0.00 C ATOM 445 C GLY A 30 23.013 28.907 21.962 1.00 0.00 C ATOM 446 O GLY A 30 22.904 28.213 20.950 1.00 0.00 O ATOM 0 H GLY A 30 20.902 30.407 22.674 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.515 29.081 24.047 1.00 0.00 H new ATOM 0 HA3 GLY A 30 21.852 27.656 23.271 1.00 0.00 H new ATOM 450 N THR A 31 23.948 29.854 22.078 1.00 0.00 N ATOM 451 CA THR A 31 24.989 30.130 21.075 1.00 0.00 C ATOM 452 C THR A 31 26.358 30.332 21.757 1.00 0.00 C ATOM 453 O THR A 31 26.512 31.271 22.537 1.00 0.00 O ATOM 454 CB THR A 31 24.584 31.285 20.146 1.00 0.00 C ATOM 455 OG1 THR A 31 25.540 31.377 19.115 1.00 0.00 O ATOM 456 CG2 THR A 31 24.444 32.670 20.782 1.00 0.00 C ATOM 0 H THR A 31 24.006 30.467 22.891 1.00 0.00 H new ATOM 0 HA THR A 31 25.093 29.261 20.426 1.00 0.00 H new ATOM 0 HB THR A 31 23.581 31.027 19.806 1.00 0.00 H new ATOM 0 HG1 THR A 31 25.298 32.108 18.509 1.00 0.00 H new ATOM 0 HG21 THR A 31 24.155 33.393 20.019 1.00 0.00 H new ATOM 0 HG22 THR A 31 23.681 32.638 21.560 1.00 0.00 H new ATOM 0 HG23 THR A 31 25.397 32.967 21.221 1.00 0.00 H new ATOM 464 N PRO A 32 27.365 29.456 21.534 1.00 0.00 N ATOM 465 CA PRO A 32 28.681 29.543 22.179 1.00 0.00 C ATOM 466 C PRO A 32 29.438 30.876 22.039 1.00 0.00 C ATOM 467 O PRO A 32 30.380 31.081 22.793 1.00 0.00 O ATOM 468 CB PRO A 32 29.525 28.413 21.578 1.00 0.00 C ATOM 469 CG PRO A 32 28.478 27.405 21.122 1.00 0.00 C ATOM 470 CD PRO A 32 27.306 28.279 20.686 1.00 0.00 C ATOM 0 HA PRO A 32 28.511 29.462 23.253 1.00 0.00 H new ATOM 0 HB2 PRO A 32 30.135 28.764 20.746 1.00 0.00 H new ATOM 0 HB3 PRO A 32 30.205 27.983 22.313 1.00 0.00 H new ATOM 0 HG2 PRO A 32 28.845 26.788 20.302 1.00 0.00 H new ATOM 0 HG3 PRO A 32 28.195 26.728 21.928 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.388 28.549 19.633 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.358 27.754 20.808 1.00 0.00 H new HETATM 478 N NH2 A 33 29.084 31.769 21.106 1.00 0.00 N TER 481 NH2 A 33