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= 0.082 K(o=0.082,f=-2.5!) USER MOD Set 1.2: A 27 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 0.875 K(o=1.7,f=-5.4!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.794 K(o=1.7,f=-3.7!) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.749 X(o=1.4,f=1.1) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.0166 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.649 USER MOD Single : A 1 CYS N :NH3+ 141:sc= 0.0512 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0438) USER MOD Single : A 13 SER OG : rot 73:sc= 1.22 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 86:sc= 0.581 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -174:sc= 0.914 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 42.001 30.567 24.151 1.00 0.00 N ATOM 2 CA CYS A 1 42.650 29.254 24.333 1.00 0.00 C ATOM 3 C CYS A 1 44.059 29.478 24.855 1.00 0.00 C ATOM 4 O CYS A 1 44.715 30.401 24.399 1.00 0.00 O ATOM 5 CB CYS A 1 42.684 28.451 23.021 1.00 0.00 C ATOM 6 SG CYS A 1 43.690 26.934 23.060 1.00 0.00 S ATOM 0 H1 CYS A 1 41.426 30.553 23.284 1.00 0.00 H new ATOM 0 H2 CYS A 1 41.390 30.769 24.968 1.00 0.00 H new ATOM 0 H3 CYS A 1 42.729 31.306 24.072 1.00 0.00 H new ATOM 0 HA CYS A 1 42.072 28.670 25.050 1.00 0.00 H new ATOM 0 HB2 CYS A 1 41.662 28.182 22.753 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.062 29.097 22.229 1.00 0.00 H new ATOM 11 N SER A 2 44.534 28.648 25.785 1.00 0.00 N ATOM 12 CA SER A 2 45.886 28.677 26.355 1.00 0.00 C ATOM 13 C SER A 2 46.631 27.352 26.131 1.00 0.00 C ATOM 14 O SER A 2 47.676 27.343 25.468 1.00 0.00 O ATOM 15 CB SER A 2 45.792 29.060 27.855 1.00 0.00 C ATOM 16 OG SER A 2 44.871 28.208 28.527 1.00 0.00 O ATOM 0 H SER A 2 43.962 27.902 26.181 1.00 0.00 H new ATOM 0 HA SER A 2 46.478 29.433 25.839 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.775 28.982 28.319 1.00 0.00 H new ATOM 0 HB3 SER A 2 45.475 30.098 27.953 1.00 0.00 H new ATOM 0 HG SER A 2 44.823 28.460 29.473 1.00 0.00 H new ATOM 22 N ASN A 3 46.074 26.238 26.652 1.00 0.00 N ATOM 23 CA ASN A 3 46.682 24.915 26.559 1.00 0.00 C ATOM 24 C ASN A 3 45.976 24.104 25.462 1.00 0.00 C ATOM 25 O ASN A 3 44.852 23.633 25.680 1.00 0.00 O ATOM 26 CB ASN A 3 46.650 24.196 27.932 1.00 0.00 C ATOM 27 CG ASN A 3 47.372 22.865 27.813 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.434 22.751 27.223 1.00 0.00 O ATOM 29 ND2 ASN A 3 46.794 21.791 28.285 1.00 0.00 N ATOM 0 H ASN A 3 45.184 26.243 27.150 1.00 0.00 H new ATOM 0 HA ASN A 3 47.732 25.014 26.284 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.126 24.815 28.692 1.00 0.00 H new ATOM 0 HB3 ASN A 3 45.619 24.038 28.250 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.231 20.878 28.157 1.00 0.00 H new ATOM 0 HD22 ASN A 3 45.906 21.866 28.781 1.00 0.00 H new ATOM 36 N LEU A 4 46.611 23.944 24.288 1.00 0.00 N ATOM 37 CA LEU A 4 46.059 23.275 23.101 1.00 0.00 C ATOM 38 C LEU A 4 45.382 21.924 23.383 1.00 0.00 C ATOM 39 O LEU A 4 44.258 21.745 22.906 1.00 0.00 O ATOM 40 CB LEU A 4 47.163 23.159 22.033 1.00 0.00 C ATOM 41 CG LEU A 4 47.323 24.445 21.202 1.00 0.00 C ATOM 42 CD1 LEU A 4 48.649 24.422 20.438 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.195 24.599 20.173 1.00 0.00 C ATOM 0 H LEU A 4 47.558 24.291 24.136 1.00 0.00 H new ATOM 0 HA LEU A 4 45.245 23.898 22.730 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.110 22.925 22.519 1.00 0.00 H new ATOM 0 HB3 LEU A 4 46.933 22.327 21.367 1.00 0.00 H new ATOM 0 HG LEU A 4 47.293 25.279 21.903 1.00 0.00 H new ATOM 0 HD11 LEU A 4 48.749 25.337 19.855 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.475 24.351 21.145 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.669 23.562 19.769 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.343 25.518 19.606 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.204 23.747 19.493 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.235 24.641 20.688 1.00 0.00 H new ATOM 55 N SER A 5 45.993 20.999 24.124 1.00 0.00 N ATOM 56 CA SER A 5 45.363 19.699 24.461 1.00 0.00 C ATOM 57 C SER A 5 44.017 19.917 25.166 1.00 0.00 C ATOM 58 O SER A 5 43.011 19.331 24.763 1.00 0.00 O ATOM 59 CB SER A 5 46.301 18.794 25.236 1.00 0.00 C ATOM 60 OG SER A 5 46.829 19.433 26.380 1.00 0.00 O ATOM 0 H SER A 5 46.930 21.117 24.510 1.00 0.00 H new ATOM 0 HA SER A 5 45.155 19.171 23.530 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.768 17.893 25.538 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.118 18.478 24.587 1.00 0.00 H new ATOM 0 HG SER A 5 47.427 18.817 26.852 1.00 0.00 H new ATOM 66 N THR A 6 43.974 20.779 26.194 1.00 0.00 N ATOM 67 CA THR A 6 42.740 21.093 26.944 1.00 0.00 C ATOM 68 C THR A 6 41.734 21.765 26.001 1.00 0.00 C ATOM 69 O THR A 6 40.545 21.463 26.070 1.00 0.00 O ATOM 70 CB THR A 6 43.005 22.025 28.141 1.00 0.00 C ATOM 71 OG1 THR A 6 44.020 21.494 28.962 1.00 0.00 O ATOM 72 CG2 THR A 6 41.789 22.162 29.052 1.00 0.00 C ATOM 0 H THR A 6 44.795 21.281 26.532 1.00 0.00 H new ATOM 0 HA THR A 6 42.344 20.155 27.333 1.00 0.00 H new ATOM 0 HB THR A 6 43.274 22.988 27.707 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.179 22.098 29.718 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.028 22.829 29.880 1.00 0.00 H new ATOM 0 HG22 THR A 6 40.954 22.573 28.485 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.515 21.182 29.443 1.00 0.00 H new ATOM 80 N CYS A 7 42.179 22.643 25.092 1.00 0.00 N ATOM 81 CA CYS A 7 41.310 23.283 24.107 1.00 0.00 C ATOM 82 C CYS A 7 40.660 22.274 23.134 1.00 0.00 C ATOM 83 O CYS A 7 39.466 22.403 22.842 1.00 0.00 O ATOM 84 CB CYS A 7 42.072 24.368 23.350 1.00 0.00 C ATOM 85 SG CYS A 7 42.743 25.700 24.372 1.00 0.00 S ATOM 0 H CYS A 7 43.156 22.927 25.023 1.00 0.00 H new ATOM 0 HA CYS A 7 40.490 23.746 24.657 1.00 0.00 H new ATOM 0 HB2 CYS A 7 42.893 23.900 22.807 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.406 24.804 22.606 1.00 0.00 H new ATOM 90 N VAL A 8 41.408 21.276 22.637 1.00 0.00 N ATOM 91 CA VAL A 8 40.890 20.219 21.735 1.00 0.00 C ATOM 92 C VAL A 8 39.910 19.354 22.534 1.00 0.00 C ATOM 93 O VAL A 8 38.801 19.111 22.052 1.00 0.00 O ATOM 94 CB VAL A 8 42.006 19.399 21.082 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.453 18.225 20.261 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.818 20.271 20.117 1.00 0.00 C ATOM 0 H VAL A 8 42.401 21.174 22.849 1.00 0.00 H new ATOM 0 HA VAL A 8 40.368 20.681 20.897 1.00 0.00 H new ATOM 0 HB VAL A 8 42.624 19.023 21.897 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.280 17.671 19.816 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.881 17.563 20.912 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.805 18.606 19.472 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.607 19.672 19.662 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.162 20.660 19.338 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.263 21.102 20.664 1.00 0.00 H new ATOM 106 N LEU A 9 40.281 18.917 23.757 1.00 0.00 N ATOM 107 CA LEU A 9 39.394 18.129 24.623 1.00 0.00 C ATOM 108 C LEU A 9 38.127 18.970 24.940 1.00 0.00 C ATOM 109 O LEU A 9 37.028 18.427 25.056 1.00 0.00 O ATOM 110 CB LEU A 9 40.134 17.685 25.885 1.00 0.00 C ATOM 111 CG LEU A 9 41.120 16.531 25.654 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.994 16.348 26.890 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.405 15.204 25.385 1.00 0.00 C ATOM 0 H LEU A 9 41.198 19.102 24.164 1.00 0.00 H new ATOM 0 HA LEU A 9 39.079 17.218 24.114 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.676 18.537 26.295 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.404 17.381 26.635 1.00 0.00 H new ATOM 0 HG LEU A 9 41.716 16.793 24.780 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.693 15.528 26.723 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.550 17.266 27.082 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.365 16.119 27.750 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.144 14.418 25.228 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.779 14.948 26.240 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.782 15.300 24.495 1.00 0.00 H new ATOM 125 N GLY A 10 38.270 20.298 24.978 1.00 0.00 N ATOM 126 CA GLY A 10 37.208 21.279 25.213 1.00 0.00 C ATOM 127 C GLY A 10 36.261 21.253 24.000 1.00 0.00 C ATOM 128 O GLY A 10 35.050 21.260 24.198 1.00 0.00 O ATOM 0 H GLY A 10 39.178 20.741 24.838 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.664 21.040 26.127 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.631 22.275 25.345 1.00 0.00 H new ATOM 132 N LYS A 11 36.785 21.205 22.765 1.00 0.00 N ATOM 133 CA LYS A 11 35.967 21.124 21.534 1.00 0.00 C ATOM 134 C LYS A 11 35.214 19.791 21.550 1.00 0.00 C ATOM 135 O LYS A 11 34.014 19.795 21.311 1.00 0.00 O ATOM 136 CB LYS A 11 36.766 21.284 20.238 1.00 0.00 C ATOM 137 CG LYS A 11 37.425 22.658 20.021 1.00 0.00 C ATOM 138 CD LYS A 11 36.497 23.854 20.298 1.00 0.00 C ATOM 139 CE LYS A 11 37.079 25.202 19.841 1.00 0.00 C ATOM 140 NZ LYS A 11 38.450 25.436 20.355 1.00 0.00 N ATOM 0 H LYS A 11 37.789 21.221 22.587 1.00 0.00 H new ATOM 0 HA LYS A 11 35.276 21.967 21.539 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.545 20.522 20.217 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.102 21.084 19.397 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.300 22.735 20.666 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.781 22.719 18.993 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.545 23.689 19.794 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.288 23.901 21.367 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.093 25.237 18.752 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.427 26.008 20.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.769 26.385 20.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 38.449 25.364 21.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 39.096 24.723 19.959 1.00 0.00 H new ATOM 154 N LEU A 12 35.890 18.678 21.860 1.00 0.00 N ATOM 155 CA LEU A 12 35.266 17.340 21.955 1.00 0.00 C ATOM 156 C LEU A 12 34.146 17.362 23.019 1.00 0.00 C ATOM 157 O LEU A 12 33.053 16.847 22.787 1.00 0.00 O ATOM 158 CB LEU A 12 36.337 16.282 22.236 1.00 0.00 C ATOM 159 CG LEU A 12 37.274 16.035 21.038 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.547 15.319 21.488 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.609 15.180 19.959 1.00 0.00 C ATOM 0 H LEU A 12 36.891 18.674 22.054 1.00 0.00 H new ATOM 0 HA LEU A 12 34.801 17.072 21.006 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.931 16.594 23.095 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.851 15.345 22.508 1.00 0.00 H new ATOM 0 HG LEU A 12 37.511 17.015 20.624 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.195 15.154 20.627 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.069 15.932 22.223 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.286 14.360 21.935 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.305 15.031 19.133 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.332 14.213 20.380 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.715 15.686 19.594 1.00 0.00 H new ATOM 173 N SER A 13 34.381 18.036 24.152 1.00 0.00 N ATOM 174 CA SER A 13 33.397 18.196 25.244 1.00 0.00 C ATOM 175 C SER A 13 32.217 19.022 24.715 1.00 0.00 C ATOM 176 O SER A 13 31.065 18.676 24.936 1.00 0.00 O ATOM 177 CB SER A 13 34.000 18.874 26.473 1.00 0.00 C ATOM 178 OG SER A 13 35.104 18.142 26.973 1.00 0.00 O ATOM 0 H SER A 13 35.272 18.494 24.344 1.00 0.00 H new ATOM 0 HA SER A 13 33.067 17.206 25.560 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.317 19.884 26.215 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.241 18.967 27.249 1.00 0.00 H new ATOM 0 HG SER A 13 35.867 18.245 26.366 1.00 0.00 H new ATOM 184 N GLN A 14 32.493 20.119 23.991 1.00 0.00 N ATOM 185 CA GLN A 14 31.474 20.971 23.375 1.00 0.00 C ATOM 186 C GLN A 14 30.635 20.160 22.376 1.00 0.00 C ATOM 187 O GLN A 14 29.426 20.354 22.319 1.00 0.00 O ATOM 188 CB GLN A 14 32.128 22.178 22.663 1.00 0.00 C ATOM 189 CG GLN A 14 32.210 23.446 23.525 1.00 0.00 C ATOM 190 CD GLN A 14 32.933 24.583 22.800 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.019 25.015 23.153 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.358 25.127 21.749 1.00 0.00 N ATOM 0 H GLN A 14 33.446 20.440 23.817 1.00 0.00 H new ATOM 0 HA GLN A 14 30.821 21.347 24.162 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.134 21.899 22.349 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.563 22.403 21.759 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.204 23.768 23.793 1.00 0.00 H new ATOM 0 HG3 GLN A 14 32.731 23.219 24.455 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.451 24.787 21.431 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.820 25.889 21.252 1.00 0.00 H new ATOM 201 N GLU A 15 31.264 19.287 21.565 1.00 0.00 N ATOM 202 CA GLU A 15 30.576 18.425 20.591 1.00 0.00 C ATOM 203 C GLU A 15 29.659 17.474 21.346 1.00 0.00 C ATOM 204 O GLU A 15 28.481 17.372 20.980 1.00 0.00 O ATOM 205 CB GLU A 15 31.544 17.714 19.632 1.00 0.00 C ATOM 206 CG GLU A 15 32.180 18.687 18.622 1.00 0.00 C ATOM 207 CD GLU A 15 32.551 18.025 17.283 1.00 0.00 C ATOM 208 OE1 GLU A 15 33.222 16.968 17.272 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.158 18.624 16.252 1.00 0.00 O ATOM 0 H GLU A 15 32.276 19.161 21.570 1.00 0.00 H new ATOM 0 HA GLU A 15 29.966 19.044 19.933 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.330 17.225 20.208 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.010 16.931 19.093 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.487 19.507 18.433 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.076 19.122 19.064 1.00 0.00 H new ATOM 216 N LEU A 16 30.144 16.809 22.412 1.00 0.00 N ATOM 217 CA LEU A 16 29.311 15.916 23.222 1.00 0.00 C ATOM 218 C LEU A 16 28.167 16.696 23.892 1.00 0.00 C ATOM 219 O LEU A 16 27.028 16.240 23.908 1.00 0.00 O ATOM 220 CB LEU A 16 30.162 15.147 24.241 1.00 0.00 C ATOM 221 CG LEU A 16 31.086 14.071 23.638 1.00 0.00 C ATOM 222 CD1 LEU A 16 31.900 13.414 24.754 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.315 12.968 22.911 1.00 0.00 C ATOM 0 H LEU A 16 31.111 16.877 22.728 1.00 0.00 H new ATOM 0 HA LEU A 16 28.855 15.176 22.564 1.00 0.00 H new ATOM 0 HB2 LEU A 16 30.773 15.861 24.794 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.497 14.671 24.962 1.00 0.00 H new ATOM 0 HG LEU A 16 31.726 14.578 22.915 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.554 12.653 24.328 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.503 14.170 25.258 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.224 12.951 25.473 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.017 12.239 22.507 1.00 0.00 H new ATOM 0 HD22 LEU A 16 29.641 12.474 23.610 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.737 13.404 22.097 1.00 0.00 H new ATOM 235 N HIS A 17 28.417 17.924 24.374 1.00 0.00 N ATOM 236 CA HIS A 17 27.377 18.781 24.975 1.00 0.00 C ATOM 237 C HIS A 17 26.314 19.133 23.931 1.00 0.00 C ATOM 238 O HIS A 17 25.134 18.938 24.216 1.00 0.00 O ATOM 239 CB HIS A 17 27.989 19.997 25.673 1.00 0.00 C ATOM 240 CG HIS A 17 28.735 19.671 26.953 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.487 18.605 27.794 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.758 20.400 27.496 1.00 0.00 C ATOM 243 CE1 HIS A 17 29.350 18.689 28.817 1.00 0.00 C ATOM 244 NE2 HIS A 17 30.141 19.765 28.676 1.00 0.00 N ATOM 0 H HIS A 17 29.343 18.352 24.359 1.00 0.00 H new ATOM 0 HA HIS A 17 26.866 18.228 25.763 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.673 20.491 24.983 1.00 0.00 H new ATOM 0 HB3 HIS A 17 27.195 20.709 25.900 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.777 17.885 27.662 1.00 0.00 H new ATOM 0 HD2 HIS A 17 30.189 21.301 27.086 1.00 0.00 H new ATOM 0 HE1 HIS A 17 29.402 17.990 29.639 1.00 0.00 H new ATOM 252 N LYS A 18 26.684 19.589 22.723 1.00 0.00 N ATOM 253 CA LYS A 18 25.679 19.881 21.680 1.00 0.00 C ATOM 254 C LYS A 18 24.935 18.584 21.293 1.00 0.00 C ATOM 255 O LYS A 18 23.773 18.638 20.917 1.00 0.00 O ATOM 256 CB LYS A 18 26.154 20.758 20.532 1.00 0.00 C ATOM 257 CG LYS A 18 27.259 20.202 19.611 1.00 0.00 C ATOM 258 CD LYS A 18 27.605 21.197 18.489 1.00 0.00 C ATOM 259 CE LYS A 18 28.843 20.760 17.699 1.00 0.00 C ATOM 260 NZ LYS A 18 29.125 21.657 16.548 1.00 0.00 N ATOM 0 H LYS A 18 27.650 19.762 22.445 1.00 0.00 H new ATOM 0 HA LYS A 18 24.937 20.550 22.115 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.289 20.995 19.912 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.511 21.697 20.954 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.152 19.988 20.199 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.931 19.258 19.175 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.756 21.290 17.812 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.779 22.183 18.919 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.707 20.743 18.363 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.699 19.742 17.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.971 21.321 16.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.312 21.655 15.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.289 22.624 16.894 1.00 0.00 H new ATOM 274 N LEU A 19 25.589 17.417 21.400 1.00 0.00 N ATOM 275 CA LEU A 19 24.994 16.109 21.040 1.00 0.00 C ATOM 276 C LEU A 19 23.954 15.757 22.152 1.00 0.00 C ATOM 277 O LEU A 19 22.901 15.222 21.836 1.00 0.00 O ATOM 278 CB LEU A 19 26.089 15.038 20.952 1.00 0.00 C ATOM 279 CG LEU A 19 25.623 13.662 20.432 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.284 13.706 18.940 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.736 12.633 20.641 1.00 0.00 C ATOM 0 H LEU A 19 26.548 17.348 21.739 1.00 0.00 H new ATOM 0 HA LEU A 19 24.506 16.153 20.066 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.882 15.405 20.301 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.525 14.905 21.942 1.00 0.00 H new ATOM 0 HG LEU A 19 24.727 13.387 20.988 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.960 12.719 18.611 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.483 14.426 18.770 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.167 14.005 18.375 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.407 11.661 20.274 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.627 12.944 20.095 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.969 12.559 21.703 1.00 0.00 H new ATOM 293 N GLN A 20 24.218 16.138 23.405 1.00 0.00 N ATOM 294 CA GLN A 20 23.329 15.925 24.561 1.00 0.00 C ATOM 295 C GLN A 20 22.116 16.871 24.462 1.00 0.00 C ATOM 296 O GLN A 20 21.000 16.454 24.758 1.00 0.00 O ATOM 297 CB GLN A 20 24.051 16.181 25.895 1.00 0.00 C ATOM 298 CG GLN A 20 25.032 15.075 26.324 1.00 0.00 C ATOM 299 CD GLN A 20 25.866 15.460 27.545 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.548 16.474 27.590 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.861 14.661 28.586 1.00 0.00 N ATOM 0 H GLN A 20 25.082 16.619 23.655 1.00 0.00 H new ATOM 0 HA GLN A 20 23.007 14.884 24.540 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.597 17.122 25.821 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.303 16.307 26.678 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.473 14.166 26.545 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.699 14.845 25.493 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.300 13.809 28.572 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.418 14.892 29.409 1.00 0.00 H new ATOM 310 N THR A 21 22.303 18.128 24.027 1.00 0.00 N ATOM 311 CA THR A 21 21.202 19.086 23.831 1.00 0.00 C ATOM 312 C THR A 21 20.447 18.892 22.511 1.00 0.00 C ATOM 313 O THR A 21 19.286 19.297 22.455 1.00 0.00 O ATOM 314 CB THR A 21 21.634 20.554 23.889 1.00 0.00 C ATOM 315 OG1 THR A 21 22.484 20.904 22.822 1.00 0.00 O ATOM 316 CG2 THR A 21 22.334 20.907 25.202 1.00 0.00 C ATOM 0 H THR A 21 23.222 18.509 23.801 1.00 0.00 H new ATOM 0 HA THR A 21 20.546 18.865 24.673 1.00 0.00 H new ATOM 0 HB THR A 21 20.708 21.124 23.814 1.00 0.00 H new ATOM 0 HG1 THR A 21 21.945 21.155 22.043 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.619 21.959 25.191 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.657 20.724 26.036 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.226 20.290 25.316 1.00 0.00 H new ATOM 324 N TYR A 22 21.032 18.237 21.494 1.00 0.00 N ATOM 325 CA TYR A 22 20.475 18.026 20.149 1.00 0.00 C ATOM 326 C TYR A 22 18.967 17.684 20.124 1.00 0.00 C ATOM 327 O TYR A 22 18.241 18.378 19.415 1.00 0.00 O ATOM 328 CB TYR A 22 21.331 17.021 19.349 1.00 0.00 C ATOM 329 CG TYR A 22 20.801 16.759 17.951 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.182 17.598 16.884 1.00 0.00 C ATOM 331 CD2 TYR A 22 19.888 15.706 17.725 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.603 17.429 15.613 1.00 0.00 C ATOM 333 CE2 TYR A 22 19.321 15.529 16.448 1.00 0.00 C ATOM 334 CZ TYR A 22 19.653 16.411 15.401 1.00 0.00 C ATOM 335 OH TYR A 22 19.047 16.283 14.197 1.00 0.00 O ATOM 0 H TYR A 22 21.957 17.818 21.595 1.00 0.00 H new ATOM 0 HA TYR A 22 20.531 18.991 19.646 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.351 17.399 19.278 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.377 16.079 19.895 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.919 18.371 17.042 1.00 0.00 H new ATOM 0 HD2 TYR A 22 19.625 15.037 18.531 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.887 18.080 14.800 1.00 0.00 H new ATOM 0 HE2 TYR A 22 18.631 14.717 16.271 1.00 0.00 H new ATOM 0 HH TYR A 22 18.421 15.529 14.224 1.00 0.00 H new ATOM 345 N PRO A 23 18.440 16.714 20.906 1.00 0.00 N ATOM 346 CA PRO A 23 17.001 16.392 20.953 1.00 0.00 C ATOM 347 C PRO A 23 16.072 17.506 21.498 1.00 0.00 C ATOM 348 O PRO A 23 14.869 17.277 21.649 1.00 0.00 O ATOM 349 CB PRO A 23 16.886 15.136 21.830 1.00 0.00 C ATOM 350 CG PRO A 23 18.291 14.546 21.845 1.00 0.00 C ATOM 351 CD PRO A 23 19.160 15.796 21.782 1.00 0.00 C ATOM 0 HA PRO A 23 16.655 16.254 19.929 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.550 15.385 22.837 1.00 0.00 H new ATOM 0 HB3 PRO A 23 16.164 14.430 21.419 1.00 0.00 H new ATOM 0 HG2 PRO A 23 18.479 13.963 22.747 1.00 0.00 H new ATOM 0 HG3 PRO A 23 18.465 13.885 20.996 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.303 16.227 22.773 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.150 15.569 21.387 1.00 0.00 H new ATOM 359 N ARG A 24 16.610 18.693 21.822 1.00 0.00 N ATOM 360 CA ARG A 24 15.910 19.883 22.333 1.00 0.00 C ATOM 361 C ARG A 24 16.359 21.190 21.669 1.00 0.00 C ATOM 362 O ARG A 24 15.559 22.104 21.523 1.00 0.00 O ATOM 363 CB ARG A 24 16.110 19.954 23.861 1.00 0.00 C ATOM 364 CG ARG A 24 14.976 20.687 24.596 1.00 0.00 C ATOM 365 CD ARG A 24 13.735 19.798 24.725 1.00 0.00 C ATOM 366 NE ARG A 24 12.626 20.509 25.387 1.00 0.00 N ATOM 367 CZ ARG A 24 11.331 20.331 25.190 1.00 0.00 C ATOM 368 NH1 ARG A 24 10.872 19.394 24.408 1.00 0.00 N ATOM 369 NH2 ARG A 24 10.455 21.099 25.781 1.00 0.00 N ATOM 0 H ARG A 24 17.612 18.858 21.728 1.00 0.00 H new ATOM 0 HA ARG A 24 14.854 19.777 22.086 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.193 18.941 24.256 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.054 20.457 24.073 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.316 20.988 25.587 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.719 21.599 24.057 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.418 19.469 23.736 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.985 18.903 25.294 1.00 0.00 H new ATOM 0 HE ARG A 24 12.887 21.217 26.073 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.519 18.770 23.926 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.866 19.285 24.279 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.768 21.845 26.402 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.458 20.952 25.621 1.00 0.00 H new ATOM 383 N THR A 25 17.627 21.298 21.277 1.00 0.00 N ATOM 384 CA THR A 25 18.252 22.432 20.576 1.00 0.00 C ATOM 385 C THR A 25 19.637 22.061 20.021 1.00 0.00 C ATOM 386 O THR A 25 20.509 21.575 20.747 1.00 0.00 O ATOM 387 CB THR A 25 18.333 23.696 21.461 1.00 0.00 C ATOM 388 OG1 THR A 25 18.934 24.747 20.730 1.00 0.00 O ATOM 389 CG2 THR A 25 19.107 23.544 22.775 1.00 0.00 C ATOM 0 H THR A 25 18.296 20.547 21.450 1.00 0.00 H new ATOM 0 HA THR A 25 17.604 22.669 19.733 1.00 0.00 H new ATOM 0 HB THR A 25 17.298 23.901 21.735 1.00 0.00 H new ATOM 0 HG1 THR A 25 19.078 25.516 21.321 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.099 24.492 23.314 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.637 22.774 23.387 1.00 0.00 H new ATOM 0 HG23 THR A 25 20.136 23.258 22.560 1.00 0.00 H new ATOM 397 N ASN A 26 19.839 22.279 18.718 1.00 0.00 N ATOM 398 CA ASN A 26 21.087 22.013 17.987 1.00 0.00 C ATOM 399 C ASN A 26 21.818 23.302 17.544 1.00 0.00 C ATOM 400 O ASN A 26 23.050 23.324 17.499 1.00 0.00 O ATOM 401 CB ASN A 26 20.758 21.107 16.783 1.00 0.00 C ATOM 402 CG ASN A 26 20.003 21.832 15.678 1.00 0.00 C ATOM 403 OD1 ASN A 26 18.979 22.457 15.907 1.00 0.00 O ATOM 404 ND2 ASN A 26 20.495 21.807 14.463 1.00 0.00 N ATOM 0 H ASN A 26 19.109 22.661 18.117 1.00 0.00 H new ATOM 0 HA ASN A 26 21.782 21.510 18.659 1.00 0.00 H new ATOM 0 HB2 ASN A 26 21.685 20.703 16.376 1.00 0.00 H new ATOM 0 HB3 ASN A 26 20.164 20.260 17.125 1.00 0.00 H new ATOM 0 HD21 ASN A 26 20.023 22.309 13.711 1.00 0.00 H new ATOM 0 HD22 ASN A 26 21.350 21.286 14.270 1.00 0.00 H new ATOM 411 N THR A 27 21.066 24.367 17.231 1.00 0.00 N ATOM 412 CA THR A 27 21.576 25.660 16.742 1.00 0.00 C ATOM 413 C THR A 27 20.726 26.825 17.248 1.00 0.00 C ATOM 414 O THR A 27 19.519 26.687 17.423 1.00 0.00 O ATOM 415 CB THR A 27 21.591 25.717 15.201 1.00 0.00 C ATOM 416 OG1 THR A 27 20.386 25.254 14.641 1.00 0.00 O ATOM 417 CG2 THR A 27 22.719 24.887 14.590 1.00 0.00 C ATOM 0 H THR A 27 20.049 24.353 17.314 1.00 0.00 H new ATOM 0 HA THR A 27 22.593 25.749 17.125 1.00 0.00 H new ATOM 0 HB THR A 27 21.739 26.771 14.967 1.00 0.00 H new ATOM 0 HG1 THR A 27 20.437 25.308 13.664 1.00 0.00 H new ATOM 0 HG21 THR A 27 22.680 24.965 13.503 1.00 0.00 H new ATOM 0 HG22 THR A 27 23.679 25.260 14.946 1.00 0.00 H new ATOM 0 HG23 THR A 27 22.603 23.844 14.884 1.00 0.00 H new ATOM 425 N GLY A 28 21.348 27.996 17.418 1.00 0.00 N ATOM 426 CA GLY A 28 20.699 29.221 17.892 1.00 0.00 C ATOM 427 C GLY A 28 20.704 29.305 19.417 1.00 0.00 C ATOM 428 O GLY A 28 21.746 29.559 20.017 1.00 0.00 O ATOM 0 H GLY A 28 22.342 28.121 17.225 1.00 0.00 H new ATOM 0 HA2 GLY A 28 21.212 30.089 17.477 1.00 0.00 H new ATOM 0 HA3 GLY A 28 19.672 29.254 17.528 1.00 0.00 H new ATOM 432 N SER A 29 19.548 29.111 20.038 1.00 0.00 N ATOM 433 CA SER A 29 19.370 29.192 21.491 1.00 0.00 C ATOM 434 C SER A 29 20.033 28.033 22.249 1.00 0.00 C ATOM 435 O SER A 29 19.414 26.982 22.433 1.00 0.00 O ATOM 436 CB SER A 29 17.874 29.270 21.835 1.00 0.00 C ATOM 437 OG SER A 29 17.310 30.424 21.244 1.00 0.00 O ATOM 0 H SER A 29 18.687 28.888 19.540 1.00 0.00 H new ATOM 0 HA SER A 29 19.873 30.102 21.819 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.361 28.378 21.476 1.00 0.00 H new ATOM 0 HB3 SER A 29 17.740 29.301 22.916 1.00 0.00 H new ATOM 0 HG SER A 29 16.356 30.471 21.463 1.00 0.00 H new ATOM 443 N GLY A 30 21.265 28.261 22.701 1.00 0.00 N ATOM 444 CA GLY A 30 22.103 27.315 23.440 1.00 0.00 C ATOM 445 C GLY A 30 23.577 27.590 23.135 1.00 0.00 C ATOM 446 O GLY A 30 24.130 26.993 22.219 1.00 0.00 O ATOM 0 H GLY A 30 21.731 29.157 22.555 1.00 0.00 H new ATOM 0 HA2 GLY A 30 21.919 27.409 24.510 1.00 0.00 H new ATOM 0 HA3 GLY A 30 21.848 26.293 23.161 1.00 0.00 H new ATOM 450 N THR A 31 24.220 28.481 23.891 1.00 0.00 N ATOM 451 CA THR A 31 25.636 28.820 23.709 1.00 0.00 C ATOM 452 C THR A 31 26.565 28.238 24.792 1.00 0.00 C ATOM 453 O THR A 31 26.181 28.230 25.963 1.00 0.00 O ATOM 454 CB THR A 31 25.790 30.361 23.597 1.00 0.00 C ATOM 455 OG1 THR A 31 27.034 30.662 22.996 1.00 0.00 O ATOM 456 CG2 THR A 31 25.719 31.150 24.904 1.00 0.00 C ATOM 0 H THR A 31 23.772 28.992 24.652 1.00 0.00 H new ATOM 0 HA THR A 31 25.959 28.348 22.781 1.00 0.00 H new ATOM 0 HB THR A 31 24.927 30.670 23.007 1.00 0.00 H new ATOM 0 HG1 THR A 31 27.135 31.634 22.922 1.00 0.00 H new ATOM 0 HG21 THR A 31 25.840 32.213 24.694 1.00 0.00 H new ATOM 0 HG22 THR A 31 24.752 30.981 25.379 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.514 30.819 25.572 1.00 0.00 H new ATOM 464 N PRO A 32 27.794 27.770 24.460 1.00 0.00 N ATOM 465 CA PRO A 32 28.766 27.226 25.430 1.00 0.00 C ATOM 466 C PRO A 32 29.206 28.164 26.598 1.00 0.00 C ATOM 467 O PRO A 32 29.940 27.756 27.499 1.00 0.00 O ATOM 468 CB PRO A 32 30.004 26.858 24.604 1.00 0.00 C ATOM 469 CG PRO A 32 29.483 26.690 23.184 1.00 0.00 C ATOM 470 CD PRO A 32 28.371 27.734 23.123 1.00 0.00 C ATOM 0 HA PRO A 32 28.275 26.396 25.939 1.00 0.00 H new ATOM 0 HB2 PRO A 32 30.763 27.639 24.658 1.00 0.00 H new ATOM 0 HB3 PRO A 32 30.465 25.940 24.968 1.00 0.00 H new ATOM 0 HG2 PRO A 32 30.258 26.877 22.441 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.106 25.683 23.005 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.765 28.710 22.840 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.621 27.465 22.379 1.00 0.00 H new HETATM 478 N NH2 A 33 28.838 29.437 26.597 1.00 0.00 N TER 481 NH2 A 33