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= 0.639 K(o=1.5,f=-3.1!) USER MOD Set 1.2: A 27 THR OG1 : rot -73:sc= 0.852 USER MOD Set 2.1: A 11 LYS NZ :NH3+ -173:sc= 1.1 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.944 K(o=2,f=-4.1!) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.15 X(o=2.2,f=2) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.213 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.804 USER MOD Single : A 1 CYS N :NH3+ 144:sc= 0.0292 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 67:sc= 1.26 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 18 LYS NZ :NH3+ -136:sc= 0.969 (180deg=-0.644!) USER MOD Single : A 20 GLN : amide:sc= 0.0774 X(o=0.077,f=0) USER MOD Single : A 21 THR OG1 : rot -5:sc= 1.08 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 42.864 29.815 25.341 1.00 0.00 N ATOM 2 CA CYS A 1 43.424 28.445 25.402 1.00 0.00 C ATOM 3 C CYS A 1 44.811 28.515 26.028 1.00 0.00 C ATOM 4 O CYS A 1 45.585 29.384 25.634 1.00 0.00 O ATOM 5 CB CYS A 1 43.463 27.794 24.014 1.00 0.00 C ATOM 6 SG CYS A 1 44.404 26.236 23.942 1.00 0.00 S ATOM 0 H1 CYS A 1 42.304 29.923 24.471 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.255 29.978 26.168 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.640 30.508 25.341 1.00 0.00 H new ATOM 0 HA CYS A 1 42.782 27.816 26.018 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.441 27.603 23.687 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.898 28.500 23.307 1.00 0.00 H new ATOM 11 N SER A 2 45.140 27.620 26.974 1.00 0.00 N ATOM 12 CA SER A 2 46.452 27.600 27.664 1.00 0.00 C ATOM 13 C SER A 2 47.270 26.369 27.289 1.00 0.00 C ATOM 14 O SER A 2 48.366 26.495 26.748 1.00 0.00 O ATOM 15 CB SER A 2 46.289 27.741 29.181 1.00 0.00 C ATOM 16 OG SER A 2 45.516 28.891 29.473 1.00 0.00 O ATOM 0 H SER A 2 44.505 26.885 27.287 1.00 0.00 H new ATOM 0 HA SER A 2 47.014 28.468 27.319 1.00 0.00 H new ATOM 0 HB2 SER A 2 45.806 26.853 29.589 1.00 0.00 H new ATOM 0 HB3 SER A 2 47.267 27.818 29.656 1.00 0.00 H new ATOM 0 HG SER A 2 45.412 28.977 30.444 1.00 0.00 H new ATOM 22 N ASN A 3 46.766 25.159 27.565 1.00 0.00 N ATOM 23 CA ASN A 3 47.433 23.884 27.224 1.00 0.00 C ATOM 24 C ASN A 3 46.623 23.262 26.066 1.00 0.00 C ATOM 25 O ASN A 3 45.538 22.724 26.293 1.00 0.00 O ATOM 26 CB ASN A 3 47.532 22.972 28.442 1.00 0.00 C ATOM 27 CG ASN A 3 48.119 21.619 28.055 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.203 21.510 27.499 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.394 20.546 28.255 1.00 0.00 N ATOM 0 H ASN A 3 45.871 25.031 28.038 1.00 0.00 H new ATOM 0 HA ASN A 3 48.464 24.041 26.908 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.156 23.440 29.204 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.544 22.833 28.880 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.736 19.635 27.948 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.488 20.622 28.717 1.00 0.00 H new ATOM 36 N LEU A 4 47.155 23.326 24.839 1.00 0.00 N ATOM 37 CA LEU A 4 46.516 22.829 23.619 1.00 0.00 C ATOM 38 C LEU A 4 45.842 21.450 23.711 1.00 0.00 C ATOM 39 O LEU A 4 44.698 21.322 23.286 1.00 0.00 O ATOM 40 CB LEU A 4 47.485 22.942 22.425 1.00 0.00 C ATOM 41 CG LEU A 4 46.771 22.968 21.056 1.00 0.00 C ATOM 42 CD1 LEU A 4 46.045 24.296 20.813 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.790 22.788 19.929 1.00 0.00 C ATOM 0 H LEU A 4 48.071 23.739 24.665 1.00 0.00 H new ATOM 0 HA LEU A 4 45.663 23.488 23.457 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.079 23.849 22.534 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.179 22.102 22.449 1.00 0.00 H new ATOM 0 HG LEU A 4 46.044 22.156 21.066 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.557 24.271 19.839 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.296 24.449 21.590 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.765 25.114 20.837 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.277 22.808 18.968 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.521 23.596 19.967 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.300 21.832 20.049 1.00 0.00 H new ATOM 55 N SER A 5 46.487 20.425 24.292 1.00 0.00 N ATOM 56 CA SER A 5 45.856 19.094 24.449 1.00 0.00 C ATOM 57 C SER A 5 44.569 19.170 25.297 1.00 0.00 C ATOM 58 O SER A 5 43.565 18.547 24.956 1.00 0.00 O ATOM 59 CB SER A 5 46.839 18.048 24.980 1.00 0.00 C ATOM 60 OG SER A 5 47.472 18.451 26.182 1.00 0.00 O ATOM 0 H SER A 5 47.437 20.486 24.659 1.00 0.00 H new ATOM 0 HA SER A 5 45.561 18.761 23.454 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.309 17.111 25.150 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.598 17.852 24.223 1.00 0.00 H new ATOM 0 HG SER A 5 48.087 17.748 26.479 1.00 0.00 H new ATOM 66 N THR A 6 44.564 19.973 26.360 1.00 0.00 N ATOM 67 CA THR A 6 43.367 20.180 27.207 1.00 0.00 C ATOM 68 C THR A 6 42.308 20.935 26.403 1.00 0.00 C ATOM 69 O THR A 6 41.125 20.632 26.513 1.00 0.00 O ATOM 70 CB THR A 6 43.705 20.928 28.510 1.00 0.00 C ATOM 71 OG1 THR A 6 44.726 20.238 29.198 1.00 0.00 O ATOM 72 CG2 THR A 6 42.523 21.015 29.482 1.00 0.00 C ATOM 0 H THR A 6 45.381 20.501 26.666 1.00 0.00 H new ATOM 0 HA THR A 6 42.978 19.205 27.499 1.00 0.00 H new ATOM 0 HB THR A 6 43.998 21.934 28.208 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.942 20.715 30.026 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.828 21.554 30.379 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.698 21.543 29.005 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.201 20.010 29.754 1.00 0.00 H new ATOM 80 N CYS A 7 42.718 21.918 25.590 1.00 0.00 N ATOM 81 CA CYS A 7 41.792 22.676 24.717 1.00 0.00 C ATOM 82 C CYS A 7 41.120 21.723 23.711 1.00 0.00 C ATOM 83 O CYS A 7 39.917 21.838 23.487 1.00 0.00 O ATOM 84 CB CYS A 7 42.521 23.823 24.036 1.00 0.00 C ATOM 85 SG CYS A 7 43.397 24.946 25.157 1.00 0.00 S ATOM 0 H CYS A 7 43.691 22.213 25.514 1.00 0.00 H new ATOM 0 HA CYS A 7 41.002 23.121 25.322 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.238 23.408 23.328 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.799 24.400 23.458 1.00 0.00 H new ATOM 90 N VAL A 8 41.876 20.786 23.130 1.00 0.00 N ATOM 91 CA VAL A 8 41.371 19.778 22.180 1.00 0.00 C ATOM 92 C VAL A 8 40.349 18.868 22.890 1.00 0.00 C ATOM 93 O VAL A 8 39.237 18.743 22.388 1.00 0.00 O ATOM 94 CB VAL A 8 42.519 18.952 21.555 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.027 17.708 20.801 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.294 19.814 20.539 1.00 0.00 C ATOM 0 H VAL A 8 42.877 20.702 23.308 1.00 0.00 H new ATOM 0 HA VAL A 8 40.876 20.295 21.358 1.00 0.00 H new ATOM 0 HB VAL A 8 43.145 18.635 22.389 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.881 17.172 20.386 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.488 17.056 21.488 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.362 18.012 19.993 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.101 19.225 20.103 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.618 20.143 19.750 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.712 20.684 21.044 1.00 0.00 H new ATOM 106 N LEU A 9 40.683 18.356 24.079 1.00 0.00 N ATOM 107 CA LEU A 9 39.748 17.557 24.889 1.00 0.00 C ATOM 108 C LEU A 9 38.489 18.367 25.198 1.00 0.00 C ATOM 109 O LEU A 9 37.386 17.832 25.139 1.00 0.00 O ATOM 110 CB LEU A 9 40.416 17.061 26.186 1.00 0.00 C ATOM 111 CG LEU A 9 40.985 15.637 26.111 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.758 15.343 27.394 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.879 14.586 25.982 1.00 0.00 C ATOM 0 H LEU A 9 41.600 18.480 24.507 1.00 0.00 H new ATOM 0 HA LEU A 9 39.461 16.678 24.311 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.222 17.746 26.448 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.686 17.104 26.994 1.00 0.00 H new ATOM 0 HG LEU A 9 41.626 15.584 25.231 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.166 14.333 27.350 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.573 16.059 27.500 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.088 15.426 28.250 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.325 13.593 25.932 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.219 14.644 26.847 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.305 14.772 25.074 1.00 0.00 H new ATOM 125 N GLY A 10 38.656 19.665 25.471 1.00 0.00 N ATOM 126 CA GLY A 10 37.583 20.611 25.759 1.00 0.00 C ATOM 127 C GLY A 10 36.648 20.688 24.542 1.00 0.00 C ATOM 128 O GLY A 10 35.459 20.464 24.702 1.00 0.00 O ATOM 0 H GLY A 10 39.579 20.098 25.497 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.028 20.294 26.642 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.997 21.595 25.979 1.00 0.00 H new ATOM 132 N LYS A 11 37.181 20.956 23.355 1.00 0.00 N ATOM 133 CA LYS A 11 36.415 21.005 22.083 1.00 0.00 C ATOM 134 C LYS A 11 35.722 19.678 21.790 1.00 0.00 C ATOM 135 O LYS A 11 34.527 19.689 21.518 1.00 0.00 O ATOM 136 CB LYS A 11 37.309 21.454 20.912 1.00 0.00 C ATOM 137 CG LYS A 11 37.398 22.986 20.801 1.00 0.00 C ATOM 138 CD LYS A 11 36.104 23.586 20.225 1.00 0.00 C ATOM 139 CE LYS A 11 36.144 25.115 20.233 1.00 0.00 C ATOM 140 NZ LYS A 11 34.827 25.665 19.844 1.00 0.00 N ATOM 0 H LYS A 11 38.175 21.151 23.231 1.00 0.00 H new ATOM 0 HA LYS A 11 35.630 21.752 22.201 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.310 21.042 21.043 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.916 21.046 19.981 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.591 23.412 21.785 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.241 23.257 20.165 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.959 23.230 19.205 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.250 23.240 20.808 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.416 25.473 21.226 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.911 25.469 19.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.899 26.697 19.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 34.528 25.244 18.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 34.126 25.441 20.579 1.00 0.00 H new ATOM 154 N LEU A 12 36.425 18.544 21.878 1.00 0.00 N ATOM 155 CA LEU A 12 35.829 17.215 21.671 1.00 0.00 C ATOM 156 C LEU A 12 34.639 17.011 22.624 1.00 0.00 C ATOM 157 O LEU A 12 33.571 16.568 22.200 1.00 0.00 O ATOM 158 CB LEU A 12 36.905 16.124 21.856 1.00 0.00 C ATOM 159 CG LEU A 12 37.965 16.094 20.741 1.00 0.00 C ATOM 160 CD1 LEU A 12 39.140 15.217 21.174 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.413 15.531 19.429 1.00 0.00 C ATOM 0 H LEU A 12 37.422 18.519 22.094 1.00 0.00 H new ATOM 0 HA LEU A 12 35.449 17.141 20.652 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.404 16.279 22.813 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.416 15.151 21.905 1.00 0.00 H new ATOM 0 HG LEU A 12 38.279 17.124 20.573 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.890 15.197 20.383 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.582 15.624 22.083 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.787 14.204 21.365 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.199 15.531 18.674 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.063 14.511 19.589 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.583 16.150 19.088 1.00 0.00 H new ATOM 173 N SER A 13 34.797 17.396 23.902 1.00 0.00 N ATOM 174 CA SER A 13 33.741 17.328 24.922 1.00 0.00 C ATOM 175 C SER A 13 32.586 18.285 24.590 1.00 0.00 C ATOM 176 O SER A 13 31.427 17.932 24.780 1.00 0.00 O ATOM 177 CB SER A 13 34.284 17.660 26.313 1.00 0.00 C ATOM 178 OG SER A 13 35.380 16.828 26.659 1.00 0.00 O ATOM 0 H SER A 13 35.677 17.769 24.259 1.00 0.00 H new ATOM 0 HA SER A 13 33.369 16.303 24.923 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.596 18.704 26.343 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.491 17.543 27.051 1.00 0.00 H new ATOM 0 HG SER A 13 36.142 17.032 26.078 1.00 0.00 H new ATOM 184 N GLN A 14 32.898 19.467 24.045 1.00 0.00 N ATOM 185 CA GLN A 14 31.958 20.512 23.606 1.00 0.00 C ATOM 186 C GLN A 14 31.025 19.941 22.523 1.00 0.00 C ATOM 187 O GLN A 14 29.811 19.944 22.704 1.00 0.00 O ATOM 188 CB GLN A 14 32.774 21.732 23.094 1.00 0.00 C ATOM 189 CG GLN A 14 32.177 23.119 23.380 1.00 0.00 C ATOM 190 CD GLN A 14 33.214 24.212 23.103 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.245 24.851 22.055 1.00 0.00 O ATOM 192 NE2 GLN A 14 34.121 24.463 24.028 1.00 0.00 N ATOM 0 H GLN A 14 33.869 19.738 23.888 1.00 0.00 H new ATOM 0 HA GLN A 14 31.331 20.845 24.433 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.768 21.689 23.538 1.00 0.00 H new ATOM 0 HB3 GLN A 14 32.902 21.630 22.016 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.296 23.278 22.758 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.849 23.174 24.418 1.00 0.00 H new ATOM 0 HE21 GLN A 14 34.112 23.943 24.905 1.00 0.00 H new ATOM 0 HE22 GLN A 14 34.831 25.177 23.866 1.00 0.00 H new ATOM 201 N GLU A 15 31.595 19.383 21.439 1.00 0.00 N ATOM 202 CA GLU A 15 30.842 18.750 20.355 1.00 0.00 C ATOM 203 C GLU A 15 30.054 17.513 20.847 1.00 0.00 C ATOM 204 O GLU A 15 28.881 17.357 20.501 1.00 0.00 O ATOM 205 CB GLU A 15 31.765 18.428 19.169 1.00 0.00 C ATOM 206 CG GLU A 15 32.615 19.606 18.657 1.00 0.00 C ATOM 207 CD GLU A 15 31.885 20.958 18.662 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.793 21.056 18.062 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.349 21.935 19.299 1.00 0.00 O ATOM 0 H GLU A 15 32.605 19.362 21.295 1.00 0.00 H new ATOM 0 HA GLU A 15 30.095 19.461 20.001 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.434 17.618 19.460 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.155 18.057 18.346 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.511 19.687 19.272 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.944 19.387 17.641 1.00 0.00 H new ATOM 216 N LEU A 16 30.641 16.692 21.727 1.00 0.00 N ATOM 217 CA LEU A 16 29.982 15.506 22.303 1.00 0.00 C ATOM 218 C LEU A 16 28.776 15.926 23.178 1.00 0.00 C ATOM 219 O LEU A 16 27.746 15.262 23.193 1.00 0.00 O ATOM 220 CB LEU A 16 31.027 14.682 23.076 1.00 0.00 C ATOM 221 CG LEU A 16 30.518 13.344 23.650 1.00 0.00 C ATOM 222 CD1 LEU A 16 30.045 12.380 22.563 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.636 12.673 24.440 1.00 0.00 C ATOM 0 H LEU A 16 31.594 16.831 22.064 1.00 0.00 H new ATOM 0 HA LEU A 16 29.577 14.875 21.512 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.867 14.478 22.413 1.00 0.00 H new ATOM 0 HB3 LEU A 16 31.409 15.289 23.897 1.00 0.00 H new ATOM 0 HG LEU A 16 29.666 13.574 24.289 1.00 0.00 H new ATOM 0 HD11 LEU A 16 29.698 11.455 23.023 1.00 0.00 H new ATOM 0 HD12 LEU A 16 29.228 12.836 22.003 1.00 0.00 H new ATOM 0 HD13 LEU A 16 30.871 12.161 21.887 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.277 11.727 24.846 1.00 0.00 H new ATOM 0 HD22 LEU A 16 32.485 12.487 23.782 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.946 13.325 25.257 1.00 0.00 H new ATOM 235 N HIS A 17 28.897 17.027 23.922 1.00 0.00 N ATOM 236 CA HIS A 17 27.823 17.565 24.766 1.00 0.00 C ATOM 237 C HIS A 17 26.688 18.085 23.867 1.00 0.00 C ATOM 238 O HIS A 17 25.527 17.762 24.105 1.00 0.00 O ATOM 239 CB HIS A 17 28.357 18.634 25.728 1.00 0.00 C ATOM 240 CG HIS A 17 27.470 18.856 26.932 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.184 19.349 26.924 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.800 18.574 28.231 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.751 19.369 28.195 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.702 18.912 29.025 1.00 0.00 N ATOM 0 H HIS A 17 29.754 17.579 23.957 1.00 0.00 H new ATOM 0 HA HIS A 17 27.418 16.773 25.396 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.351 18.343 26.067 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.467 19.575 25.189 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.738 18.165 28.578 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.773 19.706 28.506 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.635 18.828 30.039 1.00 0.00 H new ATOM 252 N LYS A 18 27.030 18.835 22.809 1.00 0.00 N ATOM 253 CA LYS A 18 26.056 19.350 21.817 1.00 0.00 C ATOM 254 C LYS A 18 25.258 18.182 21.225 1.00 0.00 C ATOM 255 O LYS A 18 24.030 18.182 21.337 1.00 0.00 O ATOM 256 CB LYS A 18 26.743 20.128 20.680 1.00 0.00 C ATOM 257 CG LYS A 18 27.326 21.499 21.067 1.00 0.00 C ATOM 258 CD LYS A 18 28.157 22.021 19.886 1.00 0.00 C ATOM 259 CE LYS A 18 29.104 23.159 20.270 1.00 0.00 C ATOM 260 NZ LYS A 18 30.018 23.461 19.144 1.00 0.00 N ATOM 0 H LYS A 18 27.993 19.106 22.611 1.00 0.00 H new ATOM 0 HA LYS A 18 25.391 20.039 22.337 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.547 19.512 20.277 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.021 20.274 19.877 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.525 22.198 21.306 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.947 21.409 21.958 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.738 21.199 19.468 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.484 22.367 19.101 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.530 24.048 20.531 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.680 22.881 21.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.985 23.584 19.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.001 22.676 18.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.711 24.335 18.672 1.00 0.00 H new ATOM 274 N LEU A 19 25.963 17.164 20.704 1.00 0.00 N ATOM 275 CA LEU A 19 25.404 15.927 20.137 1.00 0.00 C ATOM 276 C LEU A 19 24.405 15.232 21.089 1.00 0.00 C ATOM 277 O LEU A 19 23.333 14.842 20.639 1.00 0.00 O ATOM 278 CB LEU A 19 26.551 14.956 19.782 1.00 0.00 C ATOM 279 CG LEU A 19 27.097 15.109 18.353 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.394 14.314 18.223 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.108 14.560 17.325 1.00 0.00 C ATOM 0 H LEU A 19 26.982 17.182 20.665 1.00 0.00 H new ATOM 0 HA LEU A 19 24.850 16.203 19.240 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.368 15.106 20.488 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.198 13.933 19.915 1.00 0.00 H new ATOM 0 HG LEU A 19 27.262 16.170 18.167 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.785 14.419 17.211 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.126 14.693 18.936 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.198 13.262 18.429 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.520 14.681 16.323 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.931 13.502 17.519 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.167 15.105 17.399 1.00 0.00 H new ATOM 293 N GLN A 20 24.735 15.114 22.377 1.00 0.00 N ATOM 294 CA GLN A 20 23.850 14.495 23.360 1.00 0.00 C ATOM 295 C GLN A 20 22.622 15.363 23.668 1.00 0.00 C ATOM 296 O GLN A 20 21.555 14.836 23.984 1.00 0.00 O ATOM 297 CB GLN A 20 24.663 14.139 24.631 1.00 0.00 C ATOM 298 CG GLN A 20 25.590 12.942 24.368 1.00 0.00 C ATOM 299 CD GLN A 20 26.544 12.694 25.523 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.540 11.650 26.154 1.00 0.00 O ATOM 301 NE2 GLN A 20 27.446 13.609 25.792 1.00 0.00 N ATOM 0 H GLN A 20 25.619 15.444 22.764 1.00 0.00 H new ATOM 0 HA GLN A 20 23.449 13.573 22.938 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.253 15.000 24.944 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.983 13.905 25.450 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.989 12.049 24.197 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.162 13.120 23.458 1.00 0.00 H new ATOM 0 HE21 GLN A 20 27.456 14.485 25.269 1.00 0.00 H new ATOM 0 HE22 GLN A 20 28.137 13.444 26.524 1.00 0.00 H new ATOM 310 N THR A 21 22.730 16.688 23.561 1.00 0.00 N ATOM 311 CA THR A 21 21.586 17.613 23.800 1.00 0.00 C ATOM 312 C THR A 21 20.653 17.784 22.605 1.00 0.00 C ATOM 313 O THR A 21 19.440 17.867 22.814 1.00 0.00 O ATOM 314 CB THR A 21 22.020 19.013 24.290 1.00 0.00 C ATOM 315 OG1 THR A 21 22.985 19.655 23.458 1.00 0.00 O ATOM 316 CG2 THR A 21 22.613 18.983 25.710 1.00 0.00 C ATOM 0 H THR A 21 23.598 17.161 23.309 1.00 0.00 H new ATOM 0 HA THR A 21 21.033 17.110 24.593 1.00 0.00 H new ATOM 0 HB THR A 21 21.089 19.580 24.263 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.262 19.042 22.745 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.901 19.992 26.005 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.868 18.600 26.407 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.490 18.336 25.724 1.00 0.00 H new ATOM 324 N TYR A 22 21.190 17.817 21.382 1.00 0.00 N ATOM 325 CA TYR A 22 20.494 17.967 20.102 1.00 0.00 C ATOM 326 C TYR A 22 19.119 17.239 19.954 1.00 0.00 C ATOM 327 O TYR A 22 18.149 17.914 19.606 1.00 0.00 O ATOM 328 CB TYR A 22 21.456 17.692 18.934 1.00 0.00 C ATOM 329 CG TYR A 22 21.015 18.177 17.555 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.123 19.542 17.219 1.00 0.00 C ATOM 331 CD2 TYR A 22 20.598 17.245 16.583 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.818 19.974 15.913 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.305 17.676 15.277 1.00 0.00 C ATOM 334 CZ TYR A 22 20.409 19.040 14.937 1.00 0.00 C ATOM 335 OH TYR A 22 20.144 19.437 13.664 1.00 0.00 O ATOM 0 H TYR A 22 22.198 17.733 21.252 1.00 0.00 H new ATOM 0 HA TYR A 22 20.185 19.012 20.074 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.415 18.154 19.167 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.626 16.617 18.879 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.440 20.257 17.964 1.00 0.00 H new ATOM 0 HD2 TYR A 22 20.504 16.201 16.841 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.897 21.021 15.659 1.00 0.00 H new ATOM 0 HE2 TYR A 22 19.999 16.958 14.530 1.00 0.00 H new ATOM 0 HH TYR A 22 19.877 18.661 13.128 1.00 0.00 H new ATOM 345 N PRO A 23 18.973 15.956 20.324 1.00 0.00 N ATOM 346 CA PRO A 23 17.687 15.226 20.277 1.00 0.00 C ATOM 347 C PRO A 23 16.583 15.740 21.226 1.00 0.00 C ATOM 348 O PRO A 23 15.468 15.229 21.162 1.00 0.00 O ATOM 349 CB PRO A 23 18.020 13.762 20.622 1.00 0.00 C ATOM 350 CG PRO A 23 19.521 13.641 20.357 1.00 0.00 C ATOM 351 CD PRO A 23 20.027 15.031 20.750 1.00 0.00 C ATOM 0 HA PRO A 23 17.264 15.368 19.283 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.780 13.534 21.661 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.450 13.068 20.004 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.979 12.855 20.958 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.734 13.409 19.313 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.200 15.098 21.824 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.973 15.259 20.260 1.00 0.00 H new ATOM 359 N ARG A 24 16.866 16.705 22.104 1.00 0.00 N ATOM 360 CA ARG A 24 15.905 17.292 23.054 1.00 0.00 C ATOM 361 C ARG A 24 15.907 18.826 23.076 1.00 0.00 C ATOM 362 O ARG A 24 14.859 19.428 23.283 1.00 0.00 O ATOM 363 CB ARG A 24 16.167 16.677 24.458 1.00 0.00 C ATOM 364 CG ARG A 24 14.996 16.940 25.414 1.00 0.00 C ATOM 365 CD ARG A 24 15.223 16.261 26.769 1.00 0.00 C ATOM 366 NE ARG A 24 14.083 16.514 27.672 1.00 0.00 N ATOM 367 CZ ARG A 24 13.077 15.699 27.963 1.00 0.00 C ATOM 368 NH1 ARG A 24 13.006 14.475 27.516 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.119 16.133 28.728 1.00 0.00 N ATOM 0 H ARG A 24 17.797 17.115 22.180 1.00 0.00 H new ATOM 0 HA ARG A 24 14.898 17.040 22.720 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.326 15.603 24.362 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.081 17.098 24.876 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.875 18.014 25.558 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.071 16.572 24.970 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.351 15.188 26.628 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.142 16.635 27.220 1.00 0.00 H new ATOM 0 HE ARG A 24 14.067 17.426 28.128 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.744 14.108 26.916 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.212 13.886 27.767 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.149 17.085 29.093 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.337 15.521 28.963 1.00 0.00 H new ATOM 383 N THR A 25 17.061 19.466 22.875 1.00 0.00 N ATOM 384 CA THR A 25 17.224 20.931 22.798 1.00 0.00 C ATOM 385 C THR A 25 18.321 21.282 21.803 1.00 0.00 C ATOM 386 O THR A 25 19.333 20.601 21.720 1.00 0.00 O ATOM 387 CB THR A 25 17.464 21.543 24.191 1.00 0.00 C ATOM 388 OG1 THR A 25 17.487 22.952 24.049 1.00 0.00 O ATOM 389 CG2 THR A 25 18.762 21.114 24.880 1.00 0.00 C ATOM 0 H THR A 25 17.942 18.967 22.756 1.00 0.00 H new ATOM 0 HA THR A 25 16.297 21.372 22.432 1.00 0.00 H new ATOM 0 HB THR A 25 16.655 21.180 24.825 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.637 23.367 24.924 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.835 21.600 25.853 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.763 20.032 25.014 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.614 21.404 24.265 1.00 0.00 H new ATOM 397 N ASN A 26 18.132 22.363 21.048 1.00 0.00 N ATOM 398 CA ASN A 26 19.083 22.807 20.007 1.00 0.00 C ATOM 399 C ASN A 26 19.422 24.304 19.980 1.00 0.00 C ATOM 400 O ASN A 26 20.359 24.696 19.285 1.00 0.00 O ATOM 401 CB ASN A 26 18.451 22.369 18.657 1.00 0.00 C ATOM 402 CG ASN A 26 17.037 22.905 18.456 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.738 24.063 18.692 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.110 22.072 18.063 1.00 0.00 N ATOM 0 H ASN A 26 17.313 22.965 21.135 1.00 0.00 H new ATOM 0 HA ASN A 26 20.049 22.349 20.219 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.083 22.713 17.838 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.431 21.280 18.609 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.148 22.393 17.957 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.349 21.101 17.863 1.00 0.00 H new ATOM 411 N THR A 27 18.692 25.148 20.723 1.00 0.00 N ATOM 412 CA THR A 27 18.856 26.616 20.755 1.00 0.00 C ATOM 413 C THR A 27 18.759 27.208 22.179 1.00 0.00 C ATOM 414 O THR A 27 18.728 26.480 23.169 1.00 0.00 O ATOM 415 CB THR A 27 17.846 27.263 19.782 1.00 0.00 C ATOM 416 OG1 THR A 27 16.561 26.671 19.873 1.00 0.00 O ATOM 417 CG2 THR A 27 18.274 27.167 18.313 1.00 0.00 C ATOM 0 H THR A 27 17.947 24.822 21.339 1.00 0.00 H new ATOM 0 HA THR A 27 19.868 26.850 20.425 1.00 0.00 H new ATOM 0 HB THR A 27 17.815 28.308 20.089 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.581 25.782 19.462 1.00 0.00 H new ATOM 0 HG21 THR A 27 17.521 27.640 17.683 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.230 27.673 18.179 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.376 26.119 18.031 1.00 0.00 H new ATOM 425 N GLY A 28 18.802 28.532 22.266 1.00 0.00 N ATOM 426 CA GLY A 28 18.765 29.319 23.504 1.00 0.00 C ATOM 427 C GLY A 28 19.786 30.449 23.433 1.00 0.00 C ATOM 428 O GLY A 28 19.486 31.508 22.888 1.00 0.00 O ATOM 0 H GLY A 28 18.867 29.121 21.436 1.00 0.00 H new ATOM 0 HA2 GLY A 28 17.766 29.729 23.655 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.979 28.678 24.359 1.00 0.00 H new ATOM 432 N SER A 29 21.007 30.198 23.910 1.00 0.00 N ATOM 433 CA SER A 29 22.101 31.177 23.972 1.00 0.00 C ATOM 434 C SER A 29 23.279 30.746 23.096 1.00 0.00 C ATOM 435 O SER A 29 23.712 29.597 23.156 1.00 0.00 O ATOM 436 CB SER A 29 22.568 31.355 25.421 1.00 0.00 C ATOM 437 OG SER A 29 21.495 31.813 26.217 1.00 0.00 O ATOM 0 H SER A 29 21.272 29.283 24.275 1.00 0.00 H new ATOM 0 HA SER A 29 21.724 32.127 23.594 1.00 0.00 H new ATOM 0 HB2 SER A 29 22.944 30.409 25.810 1.00 0.00 H new ATOM 0 HB3 SER A 29 23.393 32.066 25.462 1.00 0.00 H new ATOM 0 HG SER A 29 21.798 31.924 27.142 1.00 0.00 H new ATOM 443 N GLY A 30 23.821 31.666 22.293 1.00 0.00 N ATOM 444 CA GLY A 30 24.966 31.404 21.409 1.00 0.00 C ATOM 445 C GLY A 30 25.345 32.641 20.583 1.00 0.00 C ATOM 446 O GLY A 30 25.683 33.679 21.152 1.00 0.00 O ATOM 0 H GLY A 30 23.476 32.624 22.236 1.00 0.00 H new ATOM 0 HA2 GLY A 30 25.822 31.090 22.007 1.00 0.00 H new ATOM 0 HA3 GLY A 30 24.726 30.579 20.738 1.00 0.00 H new ATOM 450 N THR A 31 25.315 32.529 19.248 1.00 0.00 N ATOM 451 CA THR A 31 25.666 33.613 18.310 1.00 0.00 C ATOM 452 C THR A 31 24.658 33.672 17.144 1.00 0.00 C ATOM 453 O THR A 31 24.712 32.820 16.263 1.00 0.00 O ATOM 454 CB THR A 31 27.127 33.505 17.836 1.00 0.00 C ATOM 455 OG1 THR A 31 27.432 34.567 16.961 1.00 0.00 O ATOM 456 CG2 THR A 31 27.548 32.209 17.137 1.00 0.00 C ATOM 0 H THR A 31 25.041 31.667 18.777 1.00 0.00 H new ATOM 0 HA THR A 31 25.595 34.563 18.841 1.00 0.00 H new ATOM 0 HB THR A 31 27.684 33.533 18.773 1.00 0.00 H new ATOM 0 HG1 THR A 31 28.363 34.491 16.666 1.00 0.00 H new ATOM 0 HG21 THR A 31 28.600 32.271 16.858 1.00 0.00 H new ATOM 0 HG22 THR A 31 27.401 31.367 17.813 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.943 32.065 16.242 1.00 0.00 H new ATOM 464 N PRO A 32 23.692 34.619 17.119 1.00 0.00 N ATOM 465 CA PRO A 32 22.689 34.750 16.041 1.00 0.00 C ATOM 466 C PRO A 32 23.224 34.935 14.596 1.00 0.00 C ATOM 467 O PRO A 32 22.437 34.860 13.657 1.00 0.00 O ATOM 468 CB PRO A 32 21.834 35.973 16.419 1.00 0.00 C ATOM 469 CG PRO A 32 22.031 36.117 17.925 1.00 0.00 C ATOM 470 CD PRO A 32 23.475 35.657 18.121 1.00 0.00 C ATOM 0 HA PRO A 32 22.152 33.803 15.991 1.00 0.00 H new ATOM 0 HB2 PRO A 32 22.161 36.867 15.887 1.00 0.00 H new ATOM 0 HB3 PRO A 32 20.785 35.818 16.168 1.00 0.00 H new ATOM 0 HG2 PRO A 32 21.885 37.145 18.256 1.00 0.00 H new ATOM 0 HG3 PRO A 32 21.330 35.499 18.486 1.00 0.00 H new ATOM 0 HD2 PRO A 32 24.172 36.484 17.987 1.00 0.00 H new ATOM 0 HD3 PRO A 32 23.630 35.269 19.128 1.00 0.00 H new HETATM 478 N NH2 A 33 24.521 35.177 14.390 1.00 0.00 N TER 481 NH2 A 33