USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=12 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= 0.569 K(o=1.2,f=-1.8!) USER MOD Set 1.2: A 27 THR OG1 : rot -71:sc= 0.643 USER MOD Set 2.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.1 X(o=2.1,f=1.9) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.349 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.651 USER MOD Single : A 1 CYS N :NH3+ 135:sc= 0.052 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -165:sc= 1.24 (180deg=1.1) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 21 THR OG1 : rot 97:sc= 1.12 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -151:sc= 1.16 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 44.216 30.342 23.961 1.00 0.00 N ATOM 2 CA CYS A 1 44.572 28.911 24.069 1.00 0.00 C ATOM 3 C CYS A 1 46.013 28.806 24.597 1.00 0.00 C ATOM 4 O CYS A 1 46.847 29.617 24.202 1.00 0.00 O ATOM 5 CB CYS A 1 44.408 28.160 22.723 1.00 0.00 C ATOM 6 SG CYS A 1 45.015 26.449 22.691 1.00 0.00 S ATOM 0 H1 CYS A 1 43.743 30.514 23.051 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.576 30.600 24.739 1.00 0.00 H new ATOM 0 H3 CYS A 1 45.079 30.920 24.017 1.00 0.00 H new ATOM 0 HA CYS A 1 43.886 28.428 24.765 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.351 28.155 22.458 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.928 28.724 21.949 1.00 0.00 H new ATOM 11 N SER A 2 46.313 27.820 25.451 1.00 0.00 N ATOM 12 CA SER A 2 47.648 27.590 26.052 1.00 0.00 C ATOM 13 C SER A 2 48.219 26.184 25.778 1.00 0.00 C ATOM 14 O SER A 2 49.328 26.067 25.278 1.00 0.00 O ATOM 15 CB SER A 2 47.558 27.843 27.567 1.00 0.00 C ATOM 16 OG SER A 2 46.480 27.106 28.129 1.00 0.00 O ATOM 0 H SER A 2 45.620 27.137 25.757 1.00 0.00 H new ATOM 0 HA SER A 2 48.341 28.287 25.580 1.00 0.00 H new ATOM 0 HB2 SER A 2 48.493 27.554 28.047 1.00 0.00 H new ATOM 0 HB3 SER A 2 47.418 28.907 27.757 1.00 0.00 H new ATOM 0 HG SER A 2 46.436 27.275 29.093 1.00 0.00 H new ATOM 22 N ASN A 3 47.440 25.130 26.043 1.00 0.00 N ATOM 23 CA ASN A 3 47.824 23.727 25.844 1.00 0.00 C ATOM 24 C ASN A 3 46.881 23.055 24.839 1.00 0.00 C ATOM 25 O ASN A 3 45.678 22.957 25.083 1.00 0.00 O ATOM 26 CB ASN A 3 47.823 22.965 27.188 1.00 0.00 C ATOM 27 CG ASN A 3 48.085 21.488 26.943 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.946 21.116 26.163 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.287 20.615 27.504 1.00 0.00 N ATOM 0 H ASN A 3 46.495 25.232 26.414 1.00 0.00 H new ATOM 0 HA ASN A 3 48.836 23.699 25.440 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.587 23.374 27.849 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.864 23.095 27.690 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.385 19.623 27.289 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.567 20.927 28.156 1.00 0.00 H new ATOM 36 N LEU A 4 47.421 22.621 23.703 1.00 0.00 N ATOM 37 CA LEU A 4 46.693 22.002 22.569 1.00 0.00 C ATOM 38 C LEU A 4 45.639 20.960 23.002 1.00 0.00 C ATOM 39 O LEU A 4 44.464 21.115 22.649 1.00 0.00 O ATOM 40 CB LEU A 4 47.698 21.405 21.565 1.00 0.00 C ATOM 41 CG LEU A 4 47.081 21.191 20.170 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.197 22.458 19.320 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.781 20.050 19.429 1.00 0.00 C ATOM 0 H LEU A 4 48.424 22.689 23.528 1.00 0.00 H new ATOM 0 HA LEU A 4 46.126 22.796 22.084 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.559 22.068 21.480 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.065 20.452 21.946 1.00 0.00 H new ATOM 0 HG LEU A 4 46.031 20.942 20.321 1.00 0.00 H new ATOM 0 HD11 LEU A 4 46.754 22.281 18.340 1.00 0.00 H new ATOM 0 HD12 LEU A 4 46.672 23.276 19.813 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.248 22.721 19.201 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.326 19.920 18.447 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.838 20.288 19.310 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.679 19.128 20.001 1.00 0.00 H new ATOM 55 N SER A 5 46.030 19.933 23.769 1.00 0.00 N ATOM 56 CA SER A 5 45.121 18.860 24.207 1.00 0.00 C ATOM 57 C SER A 5 43.957 19.397 25.050 1.00 0.00 C ATOM 58 O SER A 5 42.814 19.024 24.803 1.00 0.00 O ATOM 59 CB SER A 5 45.881 17.743 24.933 1.00 0.00 C ATOM 60 OG SER A 5 46.829 18.239 25.862 1.00 0.00 O ATOM 0 H SER A 5 46.987 19.821 24.105 1.00 0.00 H new ATOM 0 HA SER A 5 44.682 18.426 23.308 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.168 17.104 25.454 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.391 17.119 24.198 1.00 0.00 H new ATOM 0 HG SER A 5 47.284 17.488 26.298 1.00 0.00 H new ATOM 66 N THR A 6 44.209 20.347 25.969 1.00 0.00 N ATOM 67 CA THR A 6 43.142 20.961 26.779 1.00 0.00 C ATOM 68 C THR A 6 42.234 21.836 25.906 1.00 0.00 C ATOM 69 O THR A 6 41.010 21.783 26.077 1.00 0.00 O ATOM 70 CB THR A 6 43.721 21.812 27.937 1.00 0.00 C ATOM 71 OG1 THR A 6 44.707 21.092 28.639 1.00 0.00 O ATOM 72 CG2 THR A 6 42.653 22.165 28.970 1.00 0.00 C ATOM 0 H THR A 6 45.143 20.706 26.169 1.00 0.00 H new ATOM 0 HA THR A 6 42.557 20.148 27.209 1.00 0.00 H new ATOM 0 HB THR A 6 44.126 22.712 27.473 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.062 21.646 29.365 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.099 22.762 29.765 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.858 22.736 28.491 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.239 21.250 29.392 1.00 0.00 H new ATOM 80 N CYS A 7 42.776 22.587 24.943 1.00 0.00 N ATOM 81 CA CYS A 7 41.992 23.396 24.017 1.00 0.00 C ATOM 82 C CYS A 7 41.063 22.507 23.177 1.00 0.00 C ATOM 83 O CYS A 7 39.897 22.836 22.991 1.00 0.00 O ATOM 84 CB CYS A 7 42.914 24.266 23.149 1.00 0.00 C ATOM 85 SG CYS A 7 43.922 25.455 24.089 1.00 0.00 S ATOM 0 H CYS A 7 43.782 22.648 24.786 1.00 0.00 H new ATOM 0 HA CYS A 7 41.356 24.073 24.586 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.577 23.616 22.579 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.306 24.813 22.428 1.00 0.00 H new ATOM 90 N VAL A 8 41.577 21.355 22.688 1.00 0.00 N ATOM 91 CA VAL A 8 40.788 20.371 21.924 1.00 0.00 C ATOM 92 C VAL A 8 39.681 19.845 22.822 1.00 0.00 C ATOM 93 O VAL A 8 38.534 19.919 22.426 1.00 0.00 O ATOM 94 CB VAL A 8 41.650 19.229 21.365 1.00 0.00 C ATOM 95 CG1 VAL A 8 40.809 18.073 20.797 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.533 19.729 20.217 1.00 0.00 C ATOM 0 H VAL A 8 42.552 21.085 22.814 1.00 0.00 H new ATOM 0 HA VAL A 8 40.358 20.865 21.053 1.00 0.00 H new ATOM 0 HB VAL A 8 42.243 18.874 22.207 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.470 17.295 20.416 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.179 17.660 21.585 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.181 18.444 19.987 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.135 18.904 19.836 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.904 20.119 19.417 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.189 20.520 20.581 1.00 0.00 H new ATOM 106 N LEU A 9 39.988 19.381 24.051 1.00 0.00 N ATOM 107 CA LEU A 9 38.997 18.903 25.029 1.00 0.00 C ATOM 108 C LEU A 9 37.896 19.949 25.296 1.00 0.00 C ATOM 109 O LEU A 9 36.726 19.587 25.438 1.00 0.00 O ATOM 110 CB LEU A 9 39.695 18.468 26.325 1.00 0.00 C ATOM 111 CG LEU A 9 39.926 16.947 26.377 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.041 16.599 27.366 1.00 0.00 C ATOM 113 CD2 LEU A 9 38.651 16.220 26.817 1.00 0.00 C ATOM 0 H LEU A 9 40.947 19.328 24.394 1.00 0.00 H new ATOM 0 HA LEU A 9 38.497 18.034 24.602 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.652 18.983 26.411 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.092 18.772 27.181 1.00 0.00 H new ATOM 0 HG LEU A 9 40.209 16.628 25.374 1.00 0.00 H new ATOM 0 HD11 LEU A 9 41.186 15.519 27.385 1.00 0.00 H new ATOM 0 HD12 LEU A 9 41.967 17.084 27.056 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.765 16.946 28.362 1.00 0.00 H new ATOM 0 HD21 LEU A 9 38.836 15.146 26.847 1.00 0.00 H new ATOM 0 HD22 LEU A 9 38.359 16.566 27.809 1.00 0.00 H new ATOM 0 HD23 LEU A 9 37.850 16.430 26.109 1.00 0.00 H new ATOM 125 N GLY A 10 38.231 21.243 25.323 1.00 0.00 N ATOM 126 CA GLY A 10 37.273 22.330 25.512 1.00 0.00 C ATOM 127 C GLY A 10 36.268 22.407 24.354 1.00 0.00 C ATOM 128 O GLY A 10 35.062 22.395 24.567 1.00 0.00 O ATOM 0 H GLY A 10 39.192 21.567 25.212 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.737 22.184 26.450 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.808 23.276 25.594 1.00 0.00 H new ATOM 132 N LYS A 11 36.769 22.468 23.106 1.00 0.00 N ATOM 133 CA LYS A 11 35.914 22.469 21.899 1.00 0.00 C ATOM 134 C LYS A 11 35.164 21.144 21.725 1.00 0.00 C ATOM 135 O LYS A 11 33.995 21.159 21.354 1.00 0.00 O ATOM 136 CB LYS A 11 36.730 22.837 20.645 1.00 0.00 C ATOM 137 CG LYS A 11 37.304 24.264 20.653 1.00 0.00 C ATOM 138 CD LYS A 11 36.239 25.375 20.735 1.00 0.00 C ATOM 139 CE LYS A 11 36.799 26.774 20.416 1.00 0.00 C ATOM 140 NZ LYS A 11 37.854 27.206 21.372 1.00 0.00 N ATOM 0 H LYS A 11 37.768 22.518 22.904 1.00 0.00 H new ATOM 0 HA LYS A 11 35.154 23.239 22.036 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.552 22.129 20.541 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.095 22.719 19.767 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.984 24.365 21.499 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.896 24.410 19.749 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.430 25.147 20.040 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.807 25.383 21.736 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.209 26.774 19.406 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.984 27.498 20.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.194 28.153 21.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.460 27.234 22.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 38.646 26.533 21.342 1.00 0.00 H new ATOM 154 N LEU A 12 35.792 20.013 22.064 1.00 0.00 N ATOM 155 CA LEU A 12 35.221 18.662 22.023 1.00 0.00 C ATOM 156 C LEU A 12 34.020 18.620 22.974 1.00 0.00 C ATOM 157 O LEU A 12 32.940 18.214 22.557 1.00 0.00 O ATOM 158 CB LEU A 12 36.299 17.646 22.428 1.00 0.00 C ATOM 159 CG LEU A 12 35.845 16.178 22.349 1.00 0.00 C ATOM 160 CD1 LEU A 12 36.021 15.621 20.935 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.680 15.328 23.310 1.00 0.00 C ATOM 0 H LEU A 12 36.758 20.015 22.390 1.00 0.00 H new ATOM 0 HA LEU A 12 34.883 18.407 21.019 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.169 17.781 21.785 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.620 17.861 23.447 1.00 0.00 H new ATOM 0 HG LEU A 12 34.790 16.140 22.620 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.692 14.582 20.910 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.425 16.208 20.236 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.072 15.676 20.651 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.356 14.289 23.252 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.733 15.396 23.035 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.547 15.693 24.328 1.00 0.00 H new ATOM 173 N SER A 13 34.184 19.106 24.214 1.00 0.00 N ATOM 174 CA SER A 13 33.109 19.181 25.206 1.00 0.00 C ATOM 175 C SER A 13 31.970 20.058 24.659 1.00 0.00 C ATOM 176 O SER A 13 30.812 19.638 24.698 1.00 0.00 O ATOM 177 CB SER A 13 33.641 19.722 26.540 1.00 0.00 C ATOM 178 OG SER A 13 32.598 19.698 27.486 1.00 0.00 O ATOM 0 H SER A 13 35.077 19.461 24.556 1.00 0.00 H new ATOM 0 HA SER A 13 32.719 18.181 25.394 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.479 19.117 26.886 1.00 0.00 H new ATOM 0 HB3 SER A 13 34.013 20.739 26.414 1.00 0.00 H new ATOM 0 HG SER A 13 32.926 20.040 28.344 1.00 0.00 H new ATOM 184 N GLN A 14 32.284 21.230 24.082 1.00 0.00 N ATOM 185 CA GLN A 14 31.293 22.125 23.465 1.00 0.00 C ATOM 186 C GLN A 14 30.492 21.406 22.358 1.00 0.00 C ATOM 187 O GLN A 14 29.297 21.652 22.215 1.00 0.00 O ATOM 188 CB GLN A 14 32.008 23.393 22.976 1.00 0.00 C ATOM 189 CG GLN A 14 31.081 24.447 22.371 1.00 0.00 C ATOM 190 CD GLN A 14 31.860 25.693 21.967 1.00 0.00 C ATOM 191 OE1 GLN A 14 32.540 26.338 22.750 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.765 26.128 20.729 1.00 0.00 N ATOM 0 H GLN A 14 33.239 21.584 24.031 1.00 0.00 H new ATOM 0 HA GLN A 14 30.549 22.423 24.204 1.00 0.00 H new ATOM 0 HB2 GLN A 14 32.546 23.838 23.813 1.00 0.00 H new ATOM 0 HB3 GLN A 14 32.753 23.111 22.232 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.573 24.033 21.500 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.309 24.715 23.092 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.205 25.613 20.049 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.251 26.980 20.449 1.00 0.00 H new ATOM 201 N GLU A 15 31.116 20.481 21.610 1.00 0.00 N ATOM 202 CA GLU A 15 30.452 19.686 20.561 1.00 0.00 C ATOM 203 C GLU A 15 29.636 18.553 21.207 1.00 0.00 C ATOM 204 O GLU A 15 28.488 18.354 20.819 1.00 0.00 O ATOM 205 CB GLU A 15 31.444 19.196 19.493 1.00 0.00 C ATOM 206 CG GLU A 15 32.078 20.349 18.682 1.00 0.00 C ATOM 207 CD GLU A 15 31.778 20.268 17.179 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.332 19.388 16.492 1.00 0.00 O ATOM 209 OE2 GLU A 15 30.980 21.111 16.708 1.00 0.00 O ATOM 0 H GLU A 15 32.106 20.261 21.717 1.00 0.00 H new ATOM 0 HA GLU A 15 29.753 20.324 20.020 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.235 18.622 19.976 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.930 18.519 18.811 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.712 21.300 19.068 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.158 20.339 18.831 1.00 0.00 H new ATOM 216 N LEU A 16 30.160 17.867 22.230 1.00 0.00 N ATOM 217 CA LEU A 16 29.474 16.782 22.958 1.00 0.00 C ATOM 218 C LEU A 16 28.202 17.335 23.631 1.00 0.00 C ATOM 219 O LEU A 16 27.158 16.707 23.566 1.00 0.00 O ATOM 220 CB LEU A 16 30.408 16.145 24.008 1.00 0.00 C ATOM 221 CG LEU A 16 31.539 15.269 23.440 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.506 14.886 24.565 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.017 13.970 22.817 1.00 0.00 C ATOM 0 H LEU A 16 31.097 18.053 22.587 1.00 0.00 H new ATOM 0 HA LEU A 16 29.194 16.005 22.246 1.00 0.00 H new ATOM 0 HB2 LEU A 16 30.853 16.941 24.605 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.806 15.538 24.684 1.00 0.00 H new ATOM 0 HG LEU A 16 32.033 15.856 22.666 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.306 14.266 24.161 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.932 15.789 25.002 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.969 14.330 25.333 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.855 13.389 22.432 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.491 13.389 23.574 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.334 14.207 22.001 1.00 0.00 H new ATOM 235 N HIS A 17 28.275 18.542 24.216 1.00 0.00 N ATOM 236 CA HIS A 17 27.140 19.221 24.853 1.00 0.00 C ATOM 237 C HIS A 17 25.986 19.374 23.840 1.00 0.00 C ATOM 238 O HIS A 17 24.885 18.897 24.114 1.00 0.00 O ATOM 239 CB HIS A 17 27.597 20.585 25.413 1.00 0.00 C ATOM 240 CG HIS A 17 28.073 20.542 26.850 1.00 0.00 C ATOM 241 ND1 HIS A 17 27.257 20.401 27.950 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.352 20.717 27.318 1.00 0.00 C ATOM 243 CE1 HIS A 17 28.021 20.489 29.052 1.00 0.00 C ATOM 244 NE2 HIS A 17 29.308 20.676 28.720 1.00 0.00 N ATOM 0 H HIS A 17 29.140 19.080 24.259 1.00 0.00 H new ATOM 0 HA HIS A 17 26.771 18.624 25.687 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.402 20.970 24.787 1.00 0.00 H new ATOM 0 HB3 HIS A 17 26.770 21.291 25.338 1.00 0.00 H new ATOM 0 HD2 HIS A 17 30.236 20.861 26.714 1.00 0.00 H new ATOM 0 HE1 HIS A 17 27.651 20.419 30.064 1.00 0.00 H new ATOM 0 HE2 HIS A 17 30.097 20.770 29.360 1.00 0.00 H new ATOM 252 N LYS A 18 26.234 19.978 22.658 1.00 0.00 N ATOM 253 CA LYS A 18 25.187 20.101 21.629 1.00 0.00 C ATOM 254 C LYS A 18 24.756 18.733 21.054 1.00 0.00 C ATOM 255 O LYS A 18 23.614 18.619 20.628 1.00 0.00 O ATOM 256 CB LYS A 18 25.525 21.168 20.569 1.00 0.00 C ATOM 257 CG LYS A 18 26.800 20.895 19.757 1.00 0.00 C ATOM 258 CD LYS A 18 27.123 22.049 18.792 1.00 0.00 C ATOM 259 CE LYS A 18 28.497 21.780 18.179 1.00 0.00 C ATOM 260 NZ LYS A 18 28.846 22.682 17.055 1.00 0.00 N ATOM 0 H LYS A 18 27.134 20.381 22.398 1.00 0.00 H new ATOM 0 HA LYS A 18 24.294 20.481 22.125 1.00 0.00 H new ATOM 0 HB2 LYS A 18 24.685 21.253 19.880 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.628 22.132 21.066 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.638 20.745 20.437 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.679 19.971 19.191 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.364 22.118 18.012 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.122 23.001 19.322 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.255 21.876 18.957 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.530 20.749 17.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.656 22.290 16.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.031 22.770 16.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.096 23.620 17.428 1.00 0.00 H new ATOM 274 N LEU A 19 25.623 17.699 21.110 1.00 0.00 N ATOM 275 CA LEU A 19 25.310 16.335 20.661 1.00 0.00 C ATOM 276 C LEU A 19 24.347 15.634 21.652 1.00 0.00 C ATOM 277 O LEU A 19 23.636 14.715 21.251 1.00 0.00 O ATOM 278 CB LEU A 19 26.640 15.561 20.507 1.00 0.00 C ATOM 279 CG LEU A 19 26.549 14.233 19.731 1.00 0.00 C ATOM 280 CD1 LEU A 19 26.371 14.470 18.229 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.843 13.438 19.932 1.00 0.00 C ATOM 0 H LEU A 19 26.571 17.795 21.474 1.00 0.00 H new ATOM 0 HA LEU A 19 24.797 16.363 19.700 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.360 16.207 20.004 1.00 0.00 H new ATOM 0 HB3 LEU A 19 27.037 15.354 21.501 1.00 0.00 H new ATOM 0 HG LEU A 19 25.685 13.687 20.111 1.00 0.00 H new ATOM 0 HD11 LEU A 19 26.311 13.511 17.714 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.454 15.033 18.056 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.221 15.034 17.846 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.781 12.498 19.384 1.00 0.00 H new ATOM 0 HD22 LEU A 19 28.688 14.019 19.562 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.982 13.231 20.993 1.00 0.00 H new ATOM 293 N GLN A 20 24.312 16.075 22.926 1.00 0.00 N ATOM 294 CA GLN A 20 23.412 15.571 23.984 1.00 0.00 C ATOM 295 C GLN A 20 22.076 16.313 23.921 1.00 0.00 C ATOM 296 O GLN A 20 21.035 15.667 23.947 1.00 0.00 O ATOM 297 CB GLN A 20 24.025 15.781 25.375 1.00 0.00 C ATOM 298 CG GLN A 20 25.170 14.829 25.722 1.00 0.00 C ATOM 299 CD GLN A 20 25.653 15.099 27.139 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.185 16.146 27.470 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.460 14.175 28.056 1.00 0.00 N ATOM 0 H GLN A 20 24.930 16.816 23.258 1.00 0.00 H new ATOM 0 HA GLN A 20 23.262 14.504 23.819 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.390 16.806 25.445 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.240 15.670 26.123 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.836 13.795 25.633 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.991 14.960 25.017 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.017 13.291 27.804 1.00 0.00 H new ATOM 0 HE22 GLN A 20 25.753 14.343 29.018 1.00 0.00 H new ATOM 310 N THR A 21 22.084 17.643 23.757 1.00 0.00 N ATOM 311 CA THR A 21 20.843 18.450 23.655 1.00 0.00 C ATOM 312 C THR A 21 20.129 18.259 22.305 1.00 0.00 C ATOM 313 O THR A 21 18.961 18.610 22.161 1.00 0.00 O ATOM 314 CB THR A 21 21.106 19.929 23.934 1.00 0.00 C ATOM 315 OG1 THR A 21 22.014 20.486 23.005 1.00 0.00 O ATOM 316 CG2 THR A 21 21.690 20.178 25.333 1.00 0.00 C ATOM 0 H THR A 21 22.940 18.194 23.691 1.00 0.00 H new ATOM 0 HA THR A 21 20.170 18.079 24.428 1.00 0.00 H new ATOM 0 HB THR A 21 20.128 20.403 23.853 1.00 0.00 H new ATOM 0 HG1 THR A 21 21.516 20.937 22.291 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.856 21.246 25.473 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.992 19.817 26.088 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.637 19.648 25.431 1.00 0.00 H new ATOM 324 N TYR A 22 20.807 17.677 21.315 1.00 0.00 N ATOM 325 CA TYR A 22 20.397 17.366 19.929 1.00 0.00 C ATOM 326 C TYR A 22 18.903 16.955 19.763 1.00 0.00 C ATOM 327 O TYR A 22 18.268 17.519 18.872 1.00 0.00 O ATOM 328 CB TYR A 22 21.396 16.323 19.395 1.00 0.00 C ATOM 329 CG TYR A 22 21.230 15.808 17.976 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.319 16.691 16.881 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.108 14.424 17.738 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.266 16.199 15.557 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.067 13.921 16.419 1.00 0.00 C ATOM 334 CZ TYR A 22 21.138 14.809 15.325 1.00 0.00 C ATOM 335 OH TYR A 22 21.110 14.315 14.058 1.00 0.00 O ATOM 0 H TYR A 22 21.768 17.374 21.475 1.00 0.00 H new ATOM 0 HA TYR A 22 20.438 18.274 19.327 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.395 16.752 19.475 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.364 15.463 20.064 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.428 17.751 17.055 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.045 13.741 18.573 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.323 16.883 14.723 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.981 12.858 16.248 1.00 0.00 H new ATOM 0 HH TYR A 22 21.019 13.340 14.089 1.00 0.00 H new ATOM 345 N PRO A 23 18.282 16.083 20.605 1.00 0.00 N ATOM 346 CA PRO A 23 16.865 15.707 20.521 1.00 0.00 C ATOM 347 C PRO A 23 15.849 16.854 20.809 1.00 0.00 C ATOM 348 O PRO A 23 14.634 16.621 20.738 1.00 0.00 O ATOM 349 CB PRO A 23 16.660 14.586 21.557 1.00 0.00 C ATOM 350 CG PRO A 23 18.052 14.040 21.818 1.00 0.00 C ATOM 351 CD PRO A 23 18.896 15.312 21.682 1.00 0.00 C ATOM 0 HA PRO A 23 16.662 15.410 19.492 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.208 14.970 22.471 1.00 0.00 H new ATOM 0 HB3 PRO A 23 15.996 13.811 21.175 1.00 0.00 H new ATOM 0 HG2 PRO A 23 18.140 13.591 22.807 1.00 0.00 H new ATOM 0 HG3 PRO A 23 18.338 13.276 21.095 1.00 0.00 H new ATOM 0 HD2 PRO A 23 18.903 15.878 22.613 1.00 0.00 H new ATOM 0 HD3 PRO A 23 19.933 15.070 21.448 1.00 0.00 H new ATOM 359 N ARG A 24 16.314 18.059 21.171 1.00 0.00 N ATOM 360 CA ARG A 24 15.484 19.256 21.424 1.00 0.00 C ATOM 361 C ARG A 24 16.093 20.538 20.812 1.00 0.00 C ATOM 362 O ARG A 24 15.353 21.395 20.331 1.00 0.00 O ATOM 363 CB ARG A 24 15.264 19.417 22.929 1.00 0.00 C ATOM 364 CG ARG A 24 14.168 20.424 23.302 1.00 0.00 C ATOM 365 CD ARG A 24 12.765 19.808 23.443 1.00 0.00 C ATOM 366 NE ARG A 24 12.419 19.490 24.847 1.00 0.00 N ATOM 367 CZ ARG A 24 12.623 18.385 25.542 1.00 0.00 C ATOM 368 NH1 ARG A 24 13.153 17.304 25.039 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.281 18.373 26.792 1.00 0.00 N ATOM 0 H ARG A 24 17.310 18.237 21.301 1.00 0.00 H new ATOM 0 HA ARG A 24 14.523 19.108 20.931 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.009 18.446 23.353 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.201 19.730 23.390 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.437 20.905 24.242 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.135 21.205 22.543 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.026 20.500 23.039 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.710 18.899 22.845 1.00 0.00 H new ATOM 0 HE ARG A 24 11.951 20.240 25.356 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.435 17.283 24.059 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.286 16.480 25.626 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.866 19.203 27.215 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.427 17.533 27.353 1.00 0.00 H new ATOM 383 N THR A 25 17.414 20.692 20.876 1.00 0.00 N ATOM 384 CA THR A 25 18.133 21.865 20.335 1.00 0.00 C ATOM 385 C THR A 25 19.637 21.631 20.188 1.00 0.00 C ATOM 386 O THR A 25 20.311 21.130 21.075 1.00 0.00 O ATOM 387 CB THR A 25 17.904 23.085 21.266 1.00 0.00 C ATOM 388 OG1 THR A 25 18.678 24.187 20.845 1.00 0.00 O ATOM 389 CG2 THR A 25 18.211 22.883 22.755 1.00 0.00 C ATOM 0 H THR A 25 18.030 20.004 21.308 1.00 0.00 H new ATOM 0 HA THR A 25 17.732 22.049 19.338 1.00 0.00 H new ATOM 0 HB THR A 25 16.830 23.249 21.179 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.900 24.746 21.619 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.011 23.808 23.296 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.581 22.086 23.152 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.260 22.611 22.877 1.00 0.00 H new ATOM 397 N ASN A 26 20.197 22.097 19.066 1.00 0.00 N ATOM 398 CA ASN A 26 21.625 21.992 18.726 1.00 0.00 C ATOM 399 C ASN A 26 22.179 23.332 18.168 1.00 0.00 C ATOM 400 O ASN A 26 23.391 23.497 17.978 1.00 0.00 O ATOM 401 CB ASN A 26 21.859 20.844 17.695 1.00 0.00 C ATOM 402 CG ASN A 26 21.411 21.213 16.284 1.00 0.00 C ATOM 403 OD1 ASN A 26 20.485 21.988 16.060 1.00 0.00 O ATOM 404 ND2 ASN A 26 22.082 20.700 15.278 1.00 0.00 N ATOM 0 H ASN A 26 19.654 22.573 18.346 1.00 0.00 H new ATOM 0 HA ASN A 26 22.165 21.761 19.644 1.00 0.00 H new ATOM 0 HB2 ASN A 26 22.918 20.587 17.679 1.00 0.00 H new ATOM 0 HB3 ASN A 26 21.320 19.954 18.021 1.00 0.00 H new ATOM 0 HD21 ASN A 26 21.832 20.946 14.320 1.00 0.00 H new ATOM 0 HD22 ASN A 26 22.853 20.056 15.455 1.00 0.00 H new ATOM 411 N THR A 27 21.289 24.310 17.897 1.00 0.00 N ATOM 412 CA THR A 27 21.581 25.626 17.335 1.00 0.00 C ATOM 413 C THR A 27 20.703 26.708 17.948 1.00 0.00 C ATOM 414 O THR A 27 19.524 26.518 18.210 1.00 0.00 O ATOM 415 CB THR A 27 21.341 25.575 15.803 1.00 0.00 C ATOM 416 OG1 THR A 27 20.176 24.849 15.456 1.00 0.00 O ATOM 417 CG2 THR A 27 22.491 24.909 15.044 1.00 0.00 C ATOM 0 H THR A 27 20.293 24.185 18.079 1.00 0.00 H new ATOM 0 HA THR A 27 22.619 25.875 17.558 1.00 0.00 H new ATOM 0 HB THR A 27 21.246 26.623 15.521 1.00 0.00 H new ATOM 0 HG1 THR A 27 20.324 23.894 15.621 1.00 0.00 H new ATOM 0 HG21 THR A 27 22.267 24.902 13.977 1.00 0.00 H new ATOM 0 HG22 THR A 27 23.412 25.465 15.218 1.00 0.00 H new ATOM 0 HG23 THR A 27 22.614 23.885 15.396 1.00 0.00 H new ATOM 425 N GLY A 28 21.288 27.888 18.182 1.00 0.00 N ATOM 426 CA GLY A 28 20.624 29.070 18.749 1.00 0.00 C ATOM 427 C GLY A 28 20.198 28.971 20.219 1.00 0.00 C ATOM 428 O GLY A 28 20.728 29.668 21.082 1.00 0.00 O ATOM 0 H GLY A 28 22.273 28.053 17.975 1.00 0.00 H new ATOM 0 HA2 GLY A 28 21.295 29.923 18.644 1.00 0.00 H new ATOM 0 HA3 GLY A 28 19.739 29.285 18.150 1.00 0.00 H new ATOM 432 N SER A 29 19.191 28.141 20.524 1.00 0.00 N ATOM 433 CA SER A 29 18.646 27.922 21.878 1.00 0.00 C ATOM 434 C SER A 29 19.596 27.092 22.750 1.00 0.00 C ATOM 435 O SER A 29 19.405 25.886 22.918 1.00 0.00 O ATOM 436 CB SER A 29 17.257 27.289 21.816 1.00 0.00 C ATOM 437 OG SER A 29 16.335 28.172 21.221 1.00 0.00 O ATOM 0 H SER A 29 18.715 27.584 19.814 1.00 0.00 H new ATOM 0 HA SER A 29 18.550 28.900 22.350 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.300 26.361 21.246 1.00 0.00 H new ATOM 0 HB3 SER A 29 16.924 27.030 22.821 1.00 0.00 H new ATOM 0 HG SER A 29 15.452 27.749 21.188 1.00 0.00 H new ATOM 443 N GLY A 30 20.662 27.727 23.276 1.00 0.00 N ATOM 444 CA GLY A 30 21.698 27.140 24.121 1.00 0.00 C ATOM 445 C GLY A 30 23.073 27.638 23.674 1.00 0.00 C ATOM 446 O GLY A 30 23.524 27.349 22.569 1.00 0.00 O ATOM 0 H GLY A 30 20.824 28.720 23.107 1.00 0.00 H new ATOM 0 HA2 GLY A 30 21.525 27.408 25.163 1.00 0.00 H new ATOM 0 HA3 GLY A 30 21.657 26.052 24.060 1.00 0.00 H new ATOM 450 N THR A 31 23.711 28.508 24.494 1.00 0.00 N ATOM 451 CA THR A 31 25.002 29.098 24.137 1.00 0.00 C ATOM 452 C THR A 31 26.182 28.605 25.020 1.00 0.00 C ATOM 453 O THR A 31 25.988 28.479 26.222 1.00 0.00 O ATOM 454 CB THR A 31 24.916 30.660 24.162 1.00 0.00 C ATOM 455 OG1 THR A 31 26.123 31.208 23.684 1.00 0.00 O ATOM 456 CG2 THR A 31 24.627 31.286 25.521 1.00 0.00 C ATOM 0 H THR A 31 23.347 28.808 25.398 1.00 0.00 H new ATOM 0 HA THR A 31 25.219 28.758 23.124 1.00 0.00 H new ATOM 0 HB THR A 31 24.062 30.895 23.527 1.00 0.00 H new ATOM 0 HG1 THR A 31 26.067 32.186 23.699 1.00 0.00 H new ATOM 0 HG21 THR A 31 24.589 32.371 25.421 1.00 0.00 H new ATOM 0 HG22 THR A 31 23.669 30.922 25.893 1.00 0.00 H new ATOM 0 HG23 THR A 31 25.416 31.013 26.222 1.00 0.00 H new ATOM 464 N PRO A 32 27.396 28.382 24.454 1.00 0.00 N ATOM 465 CA PRO A 32 28.589 27.900 25.187 1.00 0.00 C ATOM 466 C PRO A 32 29.081 28.830 26.355 1.00 0.00 C ATOM 467 O PRO A 32 30.024 28.433 27.046 1.00 0.00 O ATOM 468 CB PRO A 32 29.703 27.835 24.123 1.00 0.00 C ATOM 469 CG PRO A 32 28.954 27.605 22.815 1.00 0.00 C ATOM 470 CD PRO A 32 27.685 28.439 23.020 1.00 0.00 C ATOM 0 HA PRO A 32 28.340 26.953 25.666 1.00 0.00 H new ATOM 0 HB2 PRO A 32 30.281 28.758 24.094 1.00 0.00 H new ATOM 0 HB3 PRO A 32 30.404 27.026 24.329 1.00 0.00 H new ATOM 0 HG2 PRO A 32 29.528 27.942 21.952 1.00 0.00 H new ATOM 0 HG3 PRO A 32 28.727 26.551 22.655 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.836 29.468 22.692 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.855 28.038 22.438 1.00 0.00 H new HETATM 478 N NH2 A 33 28.496 30.010 26.589 1.00 0.00 N TER 481 NH2 A 33