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= 1.03 K(o=2.2,f=-1.7) USER MOD Set 1.2: A 27 THR OG1 : rot -68:sc= 1.15 USER MOD Set 2.1: A 3 ASN : amide:sc= 1.05 X(o=2,f=2) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0.344 USER MOD Set 2.3: A 6 THR OG1 : rot 180:sc= 0.647 USER MOD Single : A 1 CYS N :NH3+ 139:sc= 0.0153 (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 13 SER OG : rot 66:sc= 1.13 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 18 LYS NZ :NH3+ 160:sc= -0.219 (180deg=-0.551) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 21 THR OG1 : rot -76:sc= 0.57 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 43.575 29.805 23.822 1.00 0.00 N ATOM 2 CA CYS A 1 44.146 28.483 24.115 1.00 0.00 C ATOM 3 C CYS A 1 45.424 28.661 24.935 1.00 0.00 C ATOM 4 O CYS A 1 46.253 29.477 24.552 1.00 0.00 O ATOM 5 CB CYS A 1 44.460 27.700 22.826 1.00 0.00 C ATOM 6 SG CYS A 1 45.382 26.159 23.098 1.00 0.00 S ATOM 0 H1 CYS A 1 43.229 29.824 22.841 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.785 29.994 24.471 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.306 30.534 23.946 1.00 0.00 H new ATOM 0 HA CYS A 1 43.411 27.910 24.679 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.524 27.466 22.319 1.00 0.00 H new ATOM 0 HB3 CYS A 1 45.034 28.340 22.156 1.00 0.00 H new ATOM 11 N SER A 2 45.568 27.927 26.043 1.00 0.00 N ATOM 12 CA SER A 2 46.722 28.018 26.976 1.00 0.00 C ATOM 13 C SER A 2 47.634 26.775 26.974 1.00 0.00 C ATOM 14 O SER A 2 48.848 26.918 26.849 1.00 0.00 O ATOM 15 CB SER A 2 46.232 28.269 28.403 1.00 0.00 C ATOM 16 OG SER A 2 45.283 29.325 28.449 1.00 0.00 O ATOM 0 H SER A 2 44.877 27.235 26.332 1.00 0.00 H new ATOM 0 HA SER A 2 47.322 28.853 26.615 1.00 0.00 H new ATOM 0 HB2 SER A 2 45.784 27.358 28.801 1.00 0.00 H new ATOM 0 HB3 SER A 2 47.080 28.513 29.043 1.00 0.00 H new ATOM 0 HG SER A 2 44.988 29.460 29.374 1.00 0.00 H new ATOM 22 N ASN A 3 47.052 25.571 27.087 1.00 0.00 N ATOM 23 CA ASN A 3 47.744 24.277 27.056 1.00 0.00 C ATOM 24 C ASN A 3 47.137 23.390 25.964 1.00 0.00 C ATOM 25 O ASN A 3 45.961 23.045 26.044 1.00 0.00 O ATOM 26 CB ASN A 3 47.645 23.589 28.421 1.00 0.00 C ATOM 27 CG ASN A 3 48.183 22.165 28.337 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.220 21.922 27.744 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.462 21.181 28.816 1.00 0.00 N ATOM 0 H ASN A 3 46.044 25.470 27.207 1.00 0.00 H new ATOM 0 HA ASN A 3 48.798 24.442 26.831 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.209 24.155 29.163 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.607 23.574 28.754 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.769 20.216 28.692 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.594 21.380 29.313 1.00 0.00 H new ATOM 36 N LEU A 4 47.901 23.085 24.918 1.00 0.00 N ATOM 37 CA LEU A 4 47.472 22.312 23.746 1.00 0.00 C ATOM 38 C LEU A 4 46.659 21.038 24.033 1.00 0.00 C ATOM 39 O LEU A 4 45.571 20.898 23.471 1.00 0.00 O ATOM 40 CB LEU A 4 48.649 22.034 22.807 1.00 0.00 C ATOM 41 CG LEU A 4 48.976 23.183 21.836 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.575 24.405 22.529 1.00 0.00 C ATOM 43 CD2 LEU A 4 49.970 22.712 20.772 1.00 0.00 C ATOM 0 H LEU A 4 48.876 23.380 24.857 1.00 0.00 H new ATOM 0 HA LEU A 4 46.755 22.963 23.246 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.533 21.819 23.407 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.431 21.137 22.228 1.00 0.00 H new ATOM 0 HG LEU A 4 48.025 23.474 21.390 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.782 25.178 21.789 1.00 0.00 H new ATOM 0 HD12 LEU A 4 48.869 24.788 23.266 1.00 0.00 H new ATOM 0 HD13 LEU A 4 50.502 24.122 23.028 1.00 0.00 H new ATOM 0 HD21 LEU A 4 50.192 23.535 20.092 1.00 0.00 H new ATOM 0 HD22 LEU A 4 50.890 22.381 21.254 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.537 21.884 20.211 1.00 0.00 H new ATOM 55 N SER A 5 47.106 20.149 24.938 1.00 0.00 N ATOM 56 CA SER A 5 46.324 18.939 25.287 1.00 0.00 C ATOM 57 C SER A 5 44.935 19.294 25.824 1.00 0.00 C ATOM 58 O SER A 5 43.934 18.756 25.356 1.00 0.00 O ATOM 59 CB SER A 5 47.095 17.990 26.220 1.00 0.00 C ATOM 60 OG SER A 5 47.462 18.587 27.455 1.00 0.00 O ATOM 0 H SER A 5 47.991 20.239 25.437 1.00 0.00 H new ATOM 0 HA SER A 5 46.168 18.386 24.361 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.482 17.111 26.418 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.995 17.644 25.711 1.00 0.00 H new ATOM 0 HG SER A 5 47.946 17.934 28.003 1.00 0.00 H new ATOM 66 N THR A 6 44.852 20.249 26.762 1.00 0.00 N ATOM 67 CA THR A 6 43.576 20.723 27.313 1.00 0.00 C ATOM 68 C THR A 6 42.740 21.403 26.230 1.00 0.00 C ATOM 69 O THR A 6 41.524 21.265 26.238 1.00 0.00 O ATOM 70 CB THR A 6 43.791 21.680 28.490 1.00 0.00 C ATOM 71 OG1 THR A 6 44.684 21.118 29.429 1.00 0.00 O ATOM 72 CG2 THR A 6 42.501 21.964 29.266 1.00 0.00 C ATOM 0 H THR A 6 45.668 20.714 27.159 1.00 0.00 H new ATOM 0 HA THR A 6 43.036 19.851 27.682 1.00 0.00 H new ATOM 0 HB THR A 6 44.175 22.599 28.047 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.812 21.743 30.173 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.714 22.647 30.088 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.767 22.416 28.599 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.103 21.031 29.664 1.00 0.00 H new ATOM 80 N CYS A 7 43.347 22.139 25.293 1.00 0.00 N ATOM 81 CA CYS A 7 42.618 22.801 24.200 1.00 0.00 C ATOM 82 C CYS A 7 41.959 21.752 23.289 1.00 0.00 C ATOM 83 O CYS A 7 40.774 21.883 22.981 1.00 0.00 O ATOM 84 CB CYS A 7 43.554 23.720 23.409 1.00 0.00 C ATOM 85 SG CYS A 7 44.235 25.096 24.393 1.00 0.00 S ATOM 0 H CYS A 7 44.355 22.294 25.269 1.00 0.00 H new ATOM 0 HA CYS A 7 41.829 23.421 24.626 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.378 23.128 23.010 1.00 0.00 H new ATOM 0 HB3 CYS A 7 43.012 24.128 22.556 1.00 0.00 H new ATOM 90 N VAL A 8 42.679 20.684 22.897 1.00 0.00 N ATOM 91 CA VAL A 8 42.118 19.594 22.056 1.00 0.00 C ATOM 92 C VAL A 8 40.992 18.905 22.847 1.00 0.00 C ATOM 93 O VAL A 8 39.900 18.729 22.302 1.00 0.00 O ATOM 94 CB VAL A 8 43.200 18.598 21.615 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.608 17.432 20.805 1.00 0.00 C ATOM 96 CG2 VAL A 8 44.238 19.273 20.708 1.00 0.00 C ATOM 0 H VAL A 8 43.658 20.547 23.148 1.00 0.00 H new ATOM 0 HA VAL A 8 41.711 20.015 21.137 1.00 0.00 H new ATOM 0 HB VAL A 8 43.658 18.232 22.534 1.00 0.00 H new ATOM 0 HG11 VAL A 8 43.406 16.750 20.512 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.880 16.898 21.415 1.00 0.00 H new ATOM 0 HG13 VAL A 8 42.118 17.821 19.913 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.992 18.543 20.412 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.744 19.666 19.819 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.717 20.090 21.248 1.00 0.00 H new ATOM 106 N LEU A 9 41.203 18.576 24.130 1.00 0.00 N ATOM 107 CA LEU A 9 40.172 17.957 24.972 1.00 0.00 C ATOM 108 C LEU A 9 38.935 18.894 25.079 1.00 0.00 C ATOM 109 O LEU A 9 37.802 18.417 25.191 1.00 0.00 O ATOM 110 CB LEU A 9 40.770 17.593 26.349 1.00 0.00 C ATOM 111 CG LEU A 9 39.990 16.438 27.001 1.00 0.00 C ATOM 112 CD1 LEU A 9 40.607 15.090 26.622 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.009 16.570 28.526 1.00 0.00 C ATOM 0 H LEU A 9 42.089 18.731 24.610 1.00 0.00 H new ATOM 0 HA LEU A 9 39.826 17.029 24.517 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.816 17.310 26.232 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.747 18.466 27.002 1.00 0.00 H new ATOM 0 HG LEU A 9 38.963 16.487 26.639 1.00 0.00 H new ATOM 0 HD11 LEU A 9 40.042 14.286 27.093 1.00 0.00 H new ATOM 0 HD12 LEU A 9 40.578 14.968 25.539 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.641 15.054 26.964 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.452 15.744 28.970 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.039 16.545 28.881 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.549 17.515 28.815 1.00 0.00 H new ATOM 125 N GLY A 10 39.167 20.213 25.101 1.00 0.00 N ATOM 126 CA GLY A 10 38.125 21.241 25.150 1.00 0.00 C ATOM 127 C GLY A 10 37.246 21.145 23.922 1.00 0.00 C ATOM 128 O GLY A 10 36.026 21.146 24.069 1.00 0.00 O ATOM 0 H GLY A 10 40.110 20.602 25.085 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.522 21.117 26.050 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.580 22.230 25.205 1.00 0.00 H new ATOM 132 N LYS A 11 37.844 20.991 22.719 1.00 0.00 N ATOM 133 CA LYS A 11 37.104 20.823 21.458 1.00 0.00 C ATOM 134 C LYS A 11 36.240 19.562 21.553 1.00 0.00 C ATOM 135 O LYS A 11 35.042 19.637 21.293 1.00 0.00 O ATOM 136 CB LYS A 11 38.040 20.739 20.242 1.00 0.00 C ATOM 137 CG LYS A 11 38.905 21.978 19.980 1.00 0.00 C ATOM 138 CD LYS A 11 38.123 23.196 19.475 1.00 0.00 C ATOM 139 CE LYS A 11 39.135 24.302 19.161 1.00 0.00 C ATOM 140 NZ LYS A 11 38.493 25.577 18.792 1.00 0.00 N ATOM 0 H LYS A 11 38.857 20.980 22.600 1.00 0.00 H new ATOM 0 HA LYS A 11 36.475 21.701 21.311 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.698 19.880 20.372 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.436 20.546 19.355 1.00 0.00 H new ATOM 0 HG2 LYS A 11 39.421 22.248 20.901 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.672 21.724 19.248 1.00 0.00 H new ATOM 0 HD2 LYS A 11 37.549 22.939 18.585 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.411 23.532 20.228 1.00 0.00 H new ATOM 0 HE2 LYS A 11 39.774 24.460 20.030 1.00 0.00 H new ATOM 0 HE3 LYS A 11 39.781 23.976 18.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 39.224 26.288 18.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.904 25.437 17.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.897 25.906 19.578 1.00 0.00 H new ATOM 154 N LEU A 12 36.819 18.433 21.987 1.00 0.00 N ATOM 155 CA LEU A 12 36.093 17.161 22.157 1.00 0.00 C ATOM 156 C LEU A 12 34.890 17.330 23.106 1.00 0.00 C ATOM 157 O LEU A 12 33.810 16.817 22.830 1.00 0.00 O ATOM 158 CB LEU A 12 37.041 16.061 22.683 1.00 0.00 C ATOM 159 CG LEU A 12 38.205 15.679 21.747 1.00 0.00 C ATOM 160 CD1 LEU A 12 39.114 14.669 22.442 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.724 15.060 20.433 1.00 0.00 C ATOM 0 H LEU A 12 37.807 18.374 22.231 1.00 0.00 H new ATOM 0 HA LEU A 12 35.715 16.859 21.180 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.457 16.390 23.635 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.453 15.166 22.885 1.00 0.00 H new ATOM 0 HG LEU A 12 38.739 16.601 21.518 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.936 14.401 21.778 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.515 15.108 23.356 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.542 13.775 22.690 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.584 14.810 19.812 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.154 14.155 20.644 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.091 15.773 19.905 1.00 0.00 H new ATOM 173 N SER A 13 35.060 18.109 24.182 1.00 0.00 N ATOM 174 CA SER A 13 34.002 18.421 25.140 1.00 0.00 C ATOM 175 C SER A 13 32.864 19.214 24.467 1.00 0.00 C ATOM 176 O SER A 13 31.692 18.899 24.666 1.00 0.00 O ATOM 177 CB SER A 13 34.557 19.198 26.345 1.00 0.00 C ATOM 178 OG SER A 13 35.642 18.509 26.947 1.00 0.00 O ATOM 0 H SER A 13 35.953 18.545 24.411 1.00 0.00 H new ATOM 0 HA SER A 13 33.595 17.476 25.501 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.885 20.187 26.023 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.766 19.348 27.080 1.00 0.00 H new ATOM 0 HG SER A 13 36.397 18.479 26.323 1.00 0.00 H new ATOM 184 N GLN A 14 33.202 20.213 23.637 1.00 0.00 N ATOM 185 CA GLN A 14 32.224 21.010 22.882 1.00 0.00 C ATOM 186 C GLN A 14 31.463 20.142 21.864 1.00 0.00 C ATOM 187 O GLN A 14 30.239 20.253 21.765 1.00 0.00 O ATOM 188 CB GLN A 14 32.917 22.183 22.157 1.00 0.00 C ATOM 189 CG GLN A 14 33.462 23.258 23.107 1.00 0.00 C ATOM 190 CD GLN A 14 34.160 24.389 22.350 1.00 0.00 C ATOM 191 OE1 GLN A 14 35.378 24.455 22.240 1.00 0.00 O ATOM 192 NE2 GLN A 14 33.428 25.340 21.809 1.00 0.00 N ATOM 0 H GLN A 14 34.169 20.492 23.470 1.00 0.00 H new ATOM 0 HA GLN A 14 31.506 21.411 23.598 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.737 21.793 21.555 1.00 0.00 H new ATOM 0 HB3 GLN A 14 32.208 22.644 21.469 1.00 0.00 H new ATOM 0 HG2 GLN A 14 32.643 23.668 23.698 1.00 0.00 H new ATOM 0 HG3 GLN A 14 34.163 22.803 23.806 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.411 25.308 21.887 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.877 26.109 21.312 1.00 0.00 H new ATOM 201 N GLU A 15 32.170 19.271 21.126 1.00 0.00 N ATOM 202 CA GLU A 15 31.594 18.331 20.155 1.00 0.00 C ATOM 203 C GLU A 15 30.587 17.384 20.833 1.00 0.00 C ATOM 204 O GLU A 15 29.457 17.250 20.367 1.00 0.00 O ATOM 205 CB GLU A 15 32.705 17.525 19.442 1.00 0.00 C ATOM 206 CG GLU A 15 33.608 18.330 18.486 1.00 0.00 C ATOM 207 CD GLU A 15 32.855 18.977 17.313 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.792 18.464 16.910 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.259 20.061 16.825 1.00 0.00 O ATOM 0 H GLU A 15 33.185 19.201 21.191 1.00 0.00 H new ATOM 0 HA GLU A 15 31.059 18.913 19.404 1.00 0.00 H new ATOM 0 HB2 GLU A 15 33.334 17.060 20.201 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.237 16.718 18.877 1.00 0.00 H new ATOM 0 HG2 GLU A 15 34.116 19.110 19.053 1.00 0.00 H new ATOM 0 HG3 GLU A 15 34.380 17.670 18.090 1.00 0.00 H new ATOM 216 N LEU A 16 30.957 16.757 21.958 1.00 0.00 N ATOM 217 CA LEU A 16 30.061 15.875 22.715 1.00 0.00 C ATOM 218 C LEU A 16 28.849 16.637 23.280 1.00 0.00 C ATOM 219 O LEU A 16 27.716 16.187 23.113 1.00 0.00 O ATOM 220 CB LEU A 16 30.856 15.164 23.833 1.00 0.00 C ATOM 221 CG LEU A 16 31.824 14.090 23.306 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.804 13.681 24.407 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.084 12.830 22.846 1.00 0.00 C ATOM 0 H LEU A 16 31.886 16.848 22.368 1.00 0.00 H new ATOM 0 HA LEU A 16 29.662 15.123 22.035 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.421 15.907 24.396 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.156 14.702 24.529 1.00 0.00 H new ATOM 0 HG LEU A 16 32.349 14.527 22.457 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.485 12.921 24.024 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.376 14.552 24.727 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.251 13.279 25.255 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.804 12.098 22.482 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.529 12.408 23.684 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.391 13.087 22.045 1.00 0.00 H new ATOM 235 N HIS A 17 29.055 17.796 23.921 1.00 0.00 N ATOM 236 CA HIS A 17 27.962 18.559 24.538 1.00 0.00 C ATOM 237 C HIS A 17 26.913 19.063 23.536 1.00 0.00 C ATOM 238 O HIS A 17 25.712 18.974 23.811 1.00 0.00 O ATOM 239 CB HIS A 17 28.537 19.693 25.395 1.00 0.00 C ATOM 240 CG HIS A 17 27.543 20.267 26.373 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.834 19.546 27.309 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.161 21.579 26.481 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.053 20.402 27.981 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.219 21.648 27.513 1.00 0.00 N ATOM 0 H HIS A 17 29.974 18.227 24.026 1.00 0.00 H new ATOM 0 HA HIS A 17 27.415 17.871 25.182 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.402 19.321 25.944 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.893 20.489 24.740 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.519 22.404 25.883 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.385 20.128 28.784 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.747 22.488 27.847 1.00 0.00 H new ATOM 252 N LYS A 18 27.320 19.554 22.357 1.00 0.00 N ATOM 253 CA LYS A 18 26.348 20.000 21.335 1.00 0.00 C ATOM 254 C LYS A 18 25.489 18.822 20.829 1.00 0.00 C ATOM 255 O LYS A 18 24.276 18.976 20.707 1.00 0.00 O ATOM 256 CB LYS A 18 27.016 20.845 20.234 1.00 0.00 C ATOM 257 CG LYS A 18 27.875 20.084 19.212 1.00 0.00 C ATOM 258 CD LYS A 18 28.720 21.027 18.333 1.00 0.00 C ATOM 259 CE LYS A 18 29.411 20.193 17.256 1.00 0.00 C ATOM 260 NZ LYS A 18 30.536 20.891 16.594 1.00 0.00 N ATOM 0 H LYS A 18 28.298 19.654 22.085 1.00 0.00 H new ATOM 0 HA LYS A 18 25.640 20.685 21.802 1.00 0.00 H new ATOM 0 HB2 LYS A 18 26.235 21.379 19.693 1.00 0.00 H new ATOM 0 HB3 LYS A 18 27.643 21.597 20.714 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.535 19.395 19.739 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.228 19.482 18.575 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.087 21.788 17.876 1.00 0.00 H new ATOM 0 HD3 LYS A 18 29.459 21.550 18.940 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.780 19.271 17.704 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.677 19.909 16.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 31.159 20.193 16.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.165 21.543 15.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 31.076 21.428 17.302 1.00 0.00 H new ATOM 274 N LEU A 19 26.080 17.633 20.638 1.00 0.00 N ATOM 275 CA LEU A 19 25.361 16.421 20.209 1.00 0.00 C ATOM 276 C LEU A 19 24.384 15.887 21.283 1.00 0.00 C ATOM 277 O LEU A 19 23.399 15.239 20.935 1.00 0.00 O ATOM 278 CB LEU A 19 26.374 15.314 19.864 1.00 0.00 C ATOM 279 CG LEU A 19 27.240 15.562 18.610 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.314 14.473 18.527 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.415 15.524 17.323 1.00 0.00 C ATOM 0 H LEU A 19 27.079 17.483 20.778 1.00 0.00 H new ATOM 0 HA LEU A 19 24.771 16.698 19.335 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.037 15.175 20.718 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.830 14.379 19.727 1.00 0.00 H new ATOM 0 HG LEU A 19 27.682 16.554 18.703 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.932 14.638 17.645 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.939 14.509 19.420 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.837 13.496 18.458 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.066 15.704 16.468 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.944 14.546 17.221 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.646 16.295 17.361 1.00 0.00 H new ATOM 293 N GLN A 20 24.649 16.146 22.566 1.00 0.00 N ATOM 294 CA GLN A 20 23.791 15.728 23.687 1.00 0.00 C ATOM 295 C GLN A 20 22.676 16.740 24.000 1.00 0.00 C ATOM 296 O GLN A 20 21.624 16.337 24.487 1.00 0.00 O ATOM 297 CB GLN A 20 24.662 15.526 24.937 1.00 0.00 C ATOM 298 CG GLN A 20 25.573 14.293 24.826 1.00 0.00 C ATOM 299 CD GLN A 20 26.556 14.178 25.990 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.849 15.118 26.714 1.00 0.00 O ATOM 301 NE2 GLN A 20 27.113 13.007 26.219 1.00 0.00 N ATOM 0 H GLN A 20 25.478 16.660 22.864 1.00 0.00 H new ATOM 0 HA GLN A 20 23.304 14.798 23.394 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.275 16.413 25.096 1.00 0.00 H new ATOM 0 HB3 GLN A 20 24.019 15.421 25.811 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.957 13.394 24.786 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.129 14.341 23.890 1.00 0.00 H new ATOM 0 HE21 GLN A 20 26.883 12.209 25.627 1.00 0.00 H new ATOM 0 HE22 GLN A 20 27.774 12.898 26.988 1.00 0.00 H new ATOM 310 N THR A 21 22.865 18.033 23.713 1.00 0.00 N ATOM 311 CA THR A 21 21.840 19.065 23.944 1.00 0.00 C ATOM 312 C THR A 21 20.809 19.153 22.811 1.00 0.00 C ATOM 313 O THR A 21 19.623 19.269 23.119 1.00 0.00 O ATOM 314 CB THR A 21 22.453 20.456 24.179 1.00 0.00 C ATOM 315 OG1 THR A 21 23.444 20.768 23.227 1.00 0.00 O ATOM 316 CG2 THR A 21 23.112 20.563 25.553 1.00 0.00 C ATOM 0 H THR A 21 23.731 18.396 23.314 1.00 0.00 H new ATOM 0 HA THR A 21 21.324 18.747 24.850 1.00 0.00 H new ATOM 0 HB THR A 21 21.618 21.152 24.098 1.00 0.00 H new ATOM 0 HG1 THR A 21 24.268 20.282 23.441 1.00 0.00 H new ATOM 0 HG21 THR A 21 23.532 21.561 25.678 1.00 0.00 H new ATOM 0 HG22 THR A 21 22.368 20.383 26.329 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.907 19.822 25.634 1.00 0.00 H new ATOM 324 N TYR A 22 21.228 19.008 21.539 1.00 0.00 N ATOM 325 CA TYR A 22 20.373 19.084 20.322 1.00 0.00 C ATOM 326 C TYR A 22 19.017 18.347 20.454 1.00 0.00 C ATOM 327 O TYR A 22 18.000 18.959 20.142 1.00 0.00 O ATOM 328 CB TYR A 22 21.189 18.681 19.104 1.00 0.00 C ATOM 329 CG TYR A 22 20.614 19.108 17.762 1.00 0.00 C ATOM 330 CD1 TYR A 22 19.650 18.309 17.112 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.107 20.266 17.127 1.00 0.00 C ATOM 332 CE1 TYR A 22 19.173 18.678 15.837 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.642 20.618 15.848 1.00 0.00 C ATOM 334 CZ TYR A 22 19.662 19.837 15.207 1.00 0.00 C ATOM 335 OH TYR A 22 19.213 20.195 13.979 1.00 0.00 O ATOM 0 H TYR A 22 22.207 18.828 21.314 1.00 0.00 H new ATOM 0 HA TYR A 22 20.065 20.121 20.189 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.189 19.103 19.202 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.299 17.597 19.104 1.00 0.00 H new ATOM 0 HD1 TYR A 22 19.277 17.415 17.590 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.842 20.883 17.623 1.00 0.00 H new ATOM 0 HE1 TYR A 22 18.430 18.069 15.343 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.039 21.493 15.354 1.00 0.00 H new ATOM 0 HH TYR A 22 19.657 21.022 13.696 1.00 0.00 H new ATOM 345 N PRO A 23 18.953 17.084 20.947 1.00 0.00 N ATOM 346 CA PRO A 23 17.688 16.336 21.092 1.00 0.00 C ATOM 347 C PRO A 23 16.685 16.977 22.092 1.00 0.00 C ATOM 348 O PRO A 23 15.486 16.760 21.948 1.00 0.00 O ATOM 349 CB PRO A 23 18.066 14.958 21.605 1.00 0.00 C ATOM 350 CG PRO A 23 19.520 14.785 21.167 1.00 0.00 C ATOM 351 CD PRO A 23 20.057 16.205 21.307 1.00 0.00 C ATOM 0 HA PRO A 23 17.184 16.324 20.126 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.965 14.894 22.688 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.426 14.185 21.180 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.057 14.080 21.801 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.598 14.417 20.144 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.394 16.397 22.326 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.914 16.365 20.653 1.00 0.00 H new ATOM 359 N ARG A 24 17.139 17.724 23.101 1.00 0.00 N ATOM 360 CA ARG A 24 16.267 18.413 24.072 1.00 0.00 C ATOM 361 C ARG A 24 15.887 19.822 23.561 1.00 0.00 C ATOM 362 O ARG A 24 14.756 20.233 23.793 1.00 0.00 O ATOM 363 CB ARG A 24 16.909 18.450 25.454 1.00 0.00 C ATOM 364 CG ARG A 24 15.971 18.880 26.607 1.00 0.00 C ATOM 365 CD ARG A 24 14.727 17.979 26.716 1.00 0.00 C ATOM 366 NE ARG A 24 14.015 18.106 28.007 1.00 0.00 N ATOM 367 CZ ARG A 24 12.759 18.487 28.209 1.00 0.00 C ATOM 368 NH1 ARG A 24 12.029 19.027 27.280 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.178 18.316 29.362 1.00 0.00 N ATOM 0 H ARG A 24 18.133 17.873 23.274 1.00 0.00 H new ATOM 0 HA ARG A 24 15.341 17.847 24.171 1.00 0.00 H new ATOM 0 HB2 ARG A 24 17.305 17.460 25.679 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.758 19.133 25.424 1.00 0.00 H new ATOM 0 HG2 ARG A 24 16.520 18.853 27.548 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.657 19.912 26.451 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.040 18.223 25.906 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.027 16.941 26.577 1.00 0.00 H new ATOM 0 HE ARG A 24 14.553 17.873 28.841 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.416 19.174 26.348 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.068 19.304 27.483 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.689 17.882 30.131 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.212 18.616 29.496 1.00 0.00 H new ATOM 383 N THR A 25 16.822 20.510 22.907 1.00 0.00 N ATOM 384 CA THR A 25 16.652 21.842 22.306 1.00 0.00 C ATOM 385 C THR A 25 17.832 22.183 21.393 1.00 0.00 C ATOM 386 O THR A 25 18.992 21.912 21.720 1.00 0.00 O ATOM 387 CB THR A 25 16.409 22.952 23.335 1.00 0.00 C ATOM 388 OG1 THR A 25 16.054 24.123 22.633 1.00 0.00 O ATOM 389 CG2 THR A 25 17.597 23.282 24.240 1.00 0.00 C ATOM 0 H THR A 25 17.764 20.141 22.773 1.00 0.00 H new ATOM 0 HA THR A 25 15.745 21.790 21.704 1.00 0.00 H new ATOM 0 HB THR A 25 15.625 22.583 23.997 1.00 0.00 H new ATOM 0 HG1 THR A 25 15.891 24.850 23.270 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.319 24.079 24.930 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.880 22.395 24.806 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.440 23.608 23.630 1.00 0.00 H new ATOM 397 N ASN A 26 17.528 22.787 20.246 1.00 0.00 N ATOM 398 CA ASN A 26 18.496 23.160 19.202 1.00 0.00 C ATOM 399 C ASN A 26 18.447 24.641 18.780 1.00 0.00 C ATOM 400 O ASN A 26 19.431 25.150 18.233 1.00 0.00 O ATOM 401 CB ASN A 26 18.302 22.216 18.000 1.00 0.00 C ATOM 402 CG ASN A 26 16.896 22.253 17.420 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.425 23.250 16.896 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.132 21.202 17.594 1.00 0.00 N ATOM 0 H ASN A 26 16.570 23.041 20.004 1.00 0.00 H new ATOM 0 HA ASN A 26 19.494 23.044 19.624 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.015 22.482 17.220 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.533 21.196 18.308 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.158 21.224 17.293 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.512 20.362 18.030 1.00 0.00 H new ATOM 411 N THR A 27 17.320 25.328 18.984 1.00 0.00 N ATOM 412 CA THR A 27 17.083 26.718 18.569 1.00 0.00 C ATOM 413 C THR A 27 16.077 27.421 19.498 1.00 0.00 C ATOM 414 O THR A 27 15.410 26.782 20.310 1.00 0.00 O ATOM 415 CB THR A 27 16.525 26.787 17.129 1.00 0.00 C ATOM 416 OG1 THR A 27 15.487 25.852 16.899 1.00 0.00 O ATOM 417 CG2 THR A 27 17.570 26.541 16.037 1.00 0.00 C ATOM 0 H THR A 27 16.516 24.919 19.460 1.00 0.00 H new ATOM 0 HA THR A 27 18.049 27.221 18.621 1.00 0.00 H new ATOM 0 HB THR A 27 16.158 27.811 17.063 1.00 0.00 H new ATOM 0 HG1 THR A 27 15.854 24.944 16.919 1.00 0.00 H new ATOM 0 HG21 THR A 27 17.096 26.607 15.058 1.00 0.00 H new ATOM 0 HG22 THR A 27 18.357 27.292 16.111 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.003 25.549 16.164 1.00 0.00 H new ATOM 425 N GLY A 28 15.950 28.748 19.375 1.00 0.00 N ATOM 426 CA GLY A 28 14.998 29.578 20.121 1.00 0.00 C ATOM 427 C GLY A 28 15.542 30.162 21.453 1.00 0.00 C ATOM 428 O GLY A 28 15.289 31.334 21.680 1.00 0.00 O ATOM 0 H GLY A 28 16.527 29.291 18.732 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.680 30.403 19.483 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.111 28.982 20.338 1.00 0.00 H new ATOM 432 N SER A 29 16.277 29.394 22.236 1.00 0.00 N ATOM 433 CA SER A 29 16.800 29.865 23.538 1.00 0.00 C ATOM 434 C SER A 29 18.323 29.933 23.553 1.00 0.00 C ATOM 435 O SER A 29 18.986 28.972 23.969 1.00 0.00 O ATOM 436 CB SER A 29 16.296 28.997 24.713 1.00 0.00 C ATOM 437 OG SER A 29 14.929 29.243 24.947 1.00 0.00 O ATOM 0 H SER A 29 16.535 28.434 22.006 1.00 0.00 H new ATOM 0 HA SER A 29 16.414 30.876 23.670 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.450 27.942 24.487 1.00 0.00 H new ATOM 0 HB3 SER A 29 16.872 29.218 25.612 1.00 0.00 H new ATOM 0 HG SER A 29 14.619 28.687 25.692 1.00 0.00 H new ATOM 443 N GLY A 30 18.880 31.045 23.061 1.00 0.00 N ATOM 444 CA GLY A 30 20.327 31.258 22.935 1.00 0.00 C ATOM 445 C GLY A 30 20.917 31.186 21.520 1.00 0.00 C ATOM 446 O GLY A 30 20.228 31.250 20.512 1.00 0.00 O ATOM 0 H GLY A 30 18.328 31.837 22.733 1.00 0.00 H new ATOM 0 HA2 GLY A 30 20.564 32.237 23.352 1.00 0.00 H new ATOM 0 HA3 GLY A 30 20.834 30.517 23.553 1.00 0.00 H new ATOM 450 N THR A 31 22.248 31.149 21.498 1.00 0.00 N ATOM 451 CA THR A 31 23.105 31.093 20.290 1.00 0.00 C ATOM 452 C THR A 31 24.010 29.842 20.297 1.00 0.00 C ATOM 453 O THR A 31 25.006 29.818 21.024 1.00 0.00 O ATOM 454 CB THR A 31 23.901 32.404 20.107 1.00 0.00 C ATOM 455 OG1 THR A 31 24.785 32.284 19.020 1.00 0.00 O ATOM 456 CG2 THR A 31 24.731 32.891 21.306 1.00 0.00 C ATOM 0 H THR A 31 22.796 31.157 22.358 1.00 0.00 H new ATOM 0 HA THR A 31 22.456 30.998 19.420 1.00 0.00 H new ATOM 0 HB THR A 31 23.116 33.146 19.956 1.00 0.00 H new ATOM 0 HG1 THR A 31 25.284 33.120 18.911 1.00 0.00 H new ATOM 0 HG21 THR A 31 25.239 33.819 21.044 1.00 0.00 H new ATOM 0 HG22 THR A 31 24.073 33.065 22.157 1.00 0.00 H new ATOM 0 HG23 THR A 31 25.471 32.134 21.568 1.00 0.00 H new ATOM 464 N PRO A 32 23.675 28.771 19.551 1.00 0.00 N ATOM 465 CA PRO A 32 24.448 27.508 19.552 1.00 0.00 C ATOM 466 C PRO A 32 25.917 27.657 19.105 1.00 0.00 C ATOM 467 O PRO A 32 26.734 26.832 19.509 1.00 0.00 O ATOM 468 CB PRO A 32 23.700 26.589 18.573 1.00 0.00 C ATOM 469 CG PRO A 32 22.284 27.157 18.500 1.00 0.00 C ATOM 470 CD PRO A 32 22.497 28.655 18.692 1.00 0.00 C ATOM 0 HA PRO A 32 24.510 27.122 20.570 1.00 0.00 H new ATOM 0 HB2 PRO A 32 24.175 26.587 17.592 1.00 0.00 H new ATOM 0 HB3 PRO A 32 23.694 25.558 18.926 1.00 0.00 H new ATOM 0 HG2 PRO A 32 21.811 26.937 17.543 1.00 0.00 H new ATOM 0 HG3 PRO A 32 21.642 26.739 19.276 1.00 0.00 H new ATOM 0 HD2 PRO A 32 22.656 29.155 17.737 1.00 0.00 H new ATOM 0 HD3 PRO A 32 21.626 29.120 19.154 1.00 0.00 H new HETATM 478 N NH2 A 33 26.258 28.680 18.316 1.00 0.00 N TER 481 NH2 A 33