USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 223 hydrogens (0 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 Single : A 4 ASN : amide:sc= 0.661 K(o=0.66,f=-2.9) USER MOD Single : A 11 SER OG : rot 95:sc= 1.33 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 11.781 23.542 20.530 1.00 0.00 N ATOM 34 CA CYS A 3 12.671 23.962 19.441 1.00 0.00 C ATOM 35 C CYS A 3 12.662 23.088 18.172 1.00 0.00 C ATOM 36 O CYS A 3 12.196 21.945 18.184 1.00 0.00 O ATOM 37 CB CYS A 3 14.069 24.227 20.005 1.00 0.00 C ATOM 38 SG CYS A 3 14.328 25.924 20.570 1.00 0.00 S ATOM 0 HA CYS A 3 12.259 24.892 19.049 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.248 23.547 20.838 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.808 23.994 19.239 1.00 0.00 H new ATOM 43 N ASN A 4 13.228 23.608 17.072 1.00 0.00 N ATOM 44 CA ASN A 4 13.538 22.874 15.829 1.00 0.00 C ATOM 45 C ASN A 4 14.704 21.879 16.003 1.00 0.00 C ATOM 46 O ASN A 4 15.700 21.907 15.279 1.00 0.00 O ATOM 47 CB ASN A 4 13.739 23.852 14.650 1.00 0.00 C ATOM 48 CG ASN A 4 14.798 24.938 14.822 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.662 24.909 15.685 1.00 0.00 O ATOM 50 ND2 ASN A 4 14.794 25.931 13.966 1.00 0.00 N ATOM 0 H ASN A 4 13.494 24.591 17.019 1.00 0.00 H new ATOM 0 HA ASN A 4 12.675 22.255 15.584 1.00 0.00 H new ATOM 0 HB2 ASN A 4 13.993 23.268 13.765 1.00 0.00 H new ATOM 0 HB3 ASN A 4 12.785 24.339 14.447 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.504 26.661 14.028 1.00 0.00 H new ATOM 0 HD22 ASN A 4 14.081 25.974 13.238 1.00 0.00 H new ATOM 57 N LEU A 5 14.609 21.018 17.016 1.00 0.00 N ATOM 58 CA LEU A 5 15.740 20.270 17.560 1.00 0.00 C ATOM 59 C LEU A 5 16.231 19.139 16.661 1.00 0.00 C ATOM 60 O LEU A 5 17.434 18.898 16.626 1.00 0.00 O ATOM 61 CB LEU A 5 15.384 19.780 18.968 1.00 0.00 C ATOM 62 CG LEU A 5 15.155 20.937 19.957 1.00 0.00 C ATOM 63 CD1 LEU A 5 14.933 20.351 21.346 1.00 0.00 C ATOM 64 CD2 LEU A 5 16.381 21.854 20.057 1.00 0.00 C ATOM 0 H LEU A 5 13.728 20.818 17.489 1.00 0.00 H new ATOM 0 HA LEU A 5 16.589 20.951 17.613 1.00 0.00 H new ATOM 0 HB2 LEU A 5 14.485 19.166 18.918 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.186 19.142 19.340 1.00 0.00 H new ATOM 0 HG LEU A 5 14.300 21.511 19.601 1.00 0.00 H new ATOM 0 HD11 LEU A 5 14.769 21.158 22.060 1.00 0.00 H new ATOM 0 HD12 LEU A 5 14.060 19.698 21.330 1.00 0.00 H new ATOM 0 HD13 LEU A 5 15.811 19.777 21.643 1.00 0.00 H new ATOM 0 HD21 LEU A 5 16.178 22.657 20.765 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.240 21.277 20.400 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.598 22.280 19.077 1.00 0.00 H new ATOM 76 N ARG A 6 15.349 18.533 15.859 1.00 0.00 N ATOM 77 CA ARG A 6 15.774 17.632 14.767 1.00 0.00 C ATOM 78 C ARG A 6 16.643 18.361 13.746 1.00 0.00 C ATOM 79 O ARG A 6 17.758 17.925 13.476 1.00 0.00 O ATOM 80 CB ARG A 6 14.577 16.990 14.053 1.00 0.00 C ATOM 81 CG ARG A 6 13.757 15.988 14.884 1.00 0.00 C ATOM 82 CD ARG A 6 14.544 14.767 15.411 1.00 0.00 C ATOM 83 NE ARG A 6 15.315 15.058 16.637 1.00 0.00 N ATOM 84 CZ ARG A 6 14.832 15.445 17.801 1.00 0.00 C ATOM 85 NH1 ARG A 6 13.563 15.417 18.096 1.00 0.00 N ATOM 86 NH2 ARG A 6 15.658 15.899 18.686 1.00 0.00 N ATOM 0 H ARG A 6 14.338 18.645 15.940 1.00 0.00 H new ATOM 0 HA ARG A 6 16.362 16.842 15.234 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.911 17.784 13.716 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.941 16.480 13.161 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.324 16.515 15.734 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.927 15.629 14.275 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.848 13.953 15.612 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.226 14.419 14.635 1.00 0.00 H new ATOM 0 HE ARG A 6 16.327 14.948 16.577 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.887 15.083 17.409 1.00 0.00 H new ATOM 0 HH12 ARG A 6 13.246 15.729 19.014 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.655 15.950 18.475 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.313 16.206 19.596 1.00 0.00 H new ATOM 100 N ARG A 7 16.184 19.506 13.225 1.00 0.00 N ATOM 101 CA ARG A 7 16.970 20.323 12.288 1.00 0.00 C ATOM 102 C ARG A 7 18.270 20.817 12.936 1.00 0.00 C ATOM 103 O ARG A 7 19.317 20.809 12.293 1.00 0.00 O ATOM 104 CB ARG A 7 16.047 21.432 11.742 1.00 0.00 C ATOM 105 CG ARG A 7 16.756 22.674 11.181 1.00 0.00 C ATOM 106 CD ARG A 7 16.947 23.706 12.301 1.00 0.00 C ATOM 107 NE ARG A 7 18.166 24.504 12.102 1.00 0.00 N ATOM 108 CZ ARG A 7 18.807 25.247 12.982 1.00 0.00 C ATOM 109 NH1 ARG A 7 18.378 25.425 14.200 1.00 0.00 N ATOM 110 NH2 ARG A 7 19.919 25.809 12.613 1.00 0.00 N ATOM 0 H ARG A 7 15.264 19.891 13.438 1.00 0.00 H new ATOM 0 HA ARG A 7 17.315 19.737 11.436 1.00 0.00 H new ATOM 0 HB2 ARG A 7 15.424 21.006 10.956 1.00 0.00 H new ATOM 0 HB3 ARG A 7 15.378 21.749 12.542 1.00 0.00 H new ATOM 0 HG2 ARG A 7 17.722 22.395 10.761 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.169 23.106 10.371 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.081 24.367 12.338 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.999 23.195 13.262 1.00 0.00 H new ATOM 0 HE ARG A 7 18.566 24.479 11.164 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.513 24.980 14.506 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.908 26.009 14.847 1.00 0.00 H new ATOM 0 HH21 ARG A 7 20.272 25.669 11.666 1.00 0.00 H new ATOM 0 HH22 ARG A 7 20.439 26.390 13.270 1.00 0.00 H new ATOM 124 N CYS A 8 18.202 21.216 14.202 1.00 0.00 N ATOM 125 CA CYS A 8 19.296 21.847 14.937 1.00 0.00 C ATOM 126 C CYS A 8 20.397 20.864 15.344 1.00 0.00 C ATOM 127 O CYS A 8 21.539 21.044 14.943 1.00 0.00 O ATOM 128 CB CYS A 8 18.739 22.552 16.172 1.00 0.00 C ATOM 129 SG CYS A 8 19.967 23.530 17.070 1.00 0.00 S ATOM 0 H CYS A 8 17.358 21.106 14.764 1.00 0.00 H new ATOM 0 HA CYS A 8 19.760 22.568 14.264 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.920 23.204 15.868 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.319 21.806 16.846 1.00 0.00 H new ATOM 134 N GLU A 9 20.088 19.802 16.092 1.00 0.00 N ATOM 135 CA GLU A 9 21.116 18.867 16.576 1.00 0.00 C ATOM 136 C GLU A 9 21.824 18.133 15.421 1.00 0.00 C ATOM 137 O GLU A 9 23.021 17.852 15.528 1.00 0.00 O ATOM 138 CB GLU A 9 20.507 17.870 17.572 1.00 0.00 C ATOM 139 CG GLU A 9 20.022 18.535 18.874 1.00 0.00 C ATOM 140 CD GLU A 9 19.485 17.543 19.921 1.00 0.00 C ATOM 141 OE1 GLU A 9 19.404 16.313 19.668 1.00 0.00 O ATOM 142 OE2 GLU A 9 19.117 17.995 21.034 1.00 0.00 O ATOM 0 H GLU A 9 19.138 19.565 16.377 1.00 0.00 H new ATOM 0 HA GLU A 9 21.877 19.454 17.090 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.669 17.359 17.098 1.00 0.00 H new ATOM 0 HB3 GLU A 9 21.249 17.109 17.814 1.00 0.00 H new ATOM 0 HG2 GLU A 9 20.847 19.098 19.311 1.00 0.00 H new ATOM 0 HG3 GLU A 9 19.238 19.253 18.633 1.00 0.00 H new ATOM 149 N LEU A 10 21.143 17.924 14.282 1.00 0.00 N ATOM 150 CA LEU A 10 21.750 17.419 13.043 1.00 0.00 C ATOM 151 C LEU A 10 22.595 18.490 12.329 1.00 0.00 C ATOM 152 O LEU A 10 23.609 18.158 11.721 1.00 0.00 O ATOM 153 CB LEU A 10 20.657 16.880 12.100 1.00 0.00 C ATOM 154 CG LEU A 10 19.905 15.629 12.600 1.00 0.00 C ATOM 155 CD1 LEU A 10 18.826 15.248 11.585 1.00 0.00 C ATOM 156 CD2 LEU A 10 20.831 14.423 12.767 1.00 0.00 C ATOM 0 H LEU A 10 20.143 18.104 14.197 1.00 0.00 H new ATOM 0 HA LEU A 10 22.425 16.608 13.316 1.00 0.00 H new ATOM 0 HB2 LEU A 10 19.930 17.673 11.924 1.00 0.00 H new ATOM 0 HB3 LEU A 10 21.114 16.647 11.138 1.00 0.00 H new ATOM 0 HG LEU A 10 19.477 15.879 13.571 1.00 0.00 H new ATOM 0 HD11 LEU A 10 18.293 14.364 11.935 1.00 0.00 H new ATOM 0 HD12 LEU A 10 18.124 16.074 11.472 1.00 0.00 H new ATOM 0 HD13 LEU A 10 19.291 15.033 10.623 1.00 0.00 H new ATOM 0 HD21 LEU A 10 20.255 13.568 13.121 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.289 14.180 11.808 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.610 14.660 13.491 1.00 0.00 H new ATOM 168 N SER A 11 22.257 19.773 12.475 1.00 0.00 N ATOM 169 CA SER A 11 23.069 20.913 12.001 1.00 0.00 C ATOM 170 C SER A 11 24.334 21.143 12.841 1.00 0.00 C ATOM 171 O SER A 11 25.220 21.886 12.421 1.00 0.00 O ATOM 172 CB SER A 11 22.242 22.206 11.984 1.00 0.00 C ATOM 173 OG SER A 11 21.228 22.146 11.000 1.00 0.00 O ATOM 0 H SER A 11 21.394 20.062 12.935 1.00 0.00 H new ATOM 0 HA SER A 11 23.381 20.653 10.990 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.793 22.368 12.964 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.895 23.057 11.788 1.00 0.00 H new ATOM 0 HG SER A 11 20.392 21.842 11.410 1.00 0.00 H new ATOM 179 N CYS A 12 24.462 20.498 14.006 1.00 0.00 N ATOM 180 CA CYS A 12 25.660 20.546 14.852 1.00 0.00 C ATOM 181 C CYS A 12 26.650 19.385 14.582 1.00 0.00 C ATOM 182 O CYS A 12 27.756 19.372 15.129 1.00 0.00 O ATOM 183 CB CYS A 12 25.225 20.605 16.326 1.00 0.00 C ATOM 184 SG CYS A 12 23.957 21.833 16.760 1.00 0.00 S ATOM 0 H CYS A 12 23.720 19.916 14.395 1.00 0.00 H new ATOM 0 HA CYS A 12 26.218 21.448 14.600 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.855 19.620 16.610 1.00 0.00 H new ATOM 0 HB3 CYS A 12 26.109 20.801 16.933 1.00 0.00 H new ATOM 189 N ARG A 13 26.260 18.404 13.756 1.00 0.00 N ATOM 190 CA ARG A 13 26.894 17.077 13.644 1.00 0.00 C ATOM 191 C ARG A 13 28.211 17.065 12.856 1.00 0.00 C ATOM 192 O ARG A 13 29.128 16.360 13.276 1.00 0.00 O ATOM 193 CB ARG A 13 25.846 16.098 13.076 1.00 0.00 C ATOM 194 CG ARG A 13 26.134 14.617 13.375 1.00 0.00 C ATOM 195 CD ARG A 13 24.970 13.750 12.867 1.00 0.00 C ATOM 196 NE ARG A 13 25.078 12.344 13.304 1.00 0.00 N ATOM 197 CZ ARG A 13 24.135 11.422 13.221 1.00 0.00 C ATOM 198 NH1 ARG A 13 23.002 11.640 12.620 1.00 0.00 N ATOM 199 NH2 ARG A 13 24.330 10.243 13.733 1.00 0.00 N ATOM 0 H ARG A 13 25.467 18.514 13.124 1.00 0.00 H new ATOM 0 HA ARG A 13 27.204 16.759 14.639 1.00 0.00 H new ATOM 0 HB2 ARG A 13 24.868 16.355 13.483 1.00 0.00 H new ATOM 0 HB3 ARG A 13 25.787 16.234 11.996 1.00 0.00 H new ATOM 0 HG2 ARG A 13 27.064 14.313 12.894 1.00 0.00 H new ATOM 0 HG3 ARG A 13 26.268 14.472 14.447 1.00 0.00 H new ATOM 0 HD2 ARG A 13 24.028 14.167 13.224 1.00 0.00 H new ATOM 0 HD3 ARG A 13 24.942 13.787 11.778 1.00 0.00 H new ATOM 0 HE ARG A 13 25.968 12.056 13.710 1.00 0.00 H new ATOM 0 HH11 ARG A 13 22.818 12.548 12.193 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.298 10.903 12.576 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.212 10.029 14.199 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.601 9.532 13.668 1.00 0.00 H new ATOM 213 N SER A 14 28.349 17.860 11.787 1.00 0.00 N ATOM 214 CA SER A 14 29.559 17.922 10.938 1.00 0.00 C ATOM 215 C SER A 14 30.796 18.473 11.669 1.00 0.00 C ATOM 216 O SER A 14 31.913 17.983 11.473 1.00 0.00 O ATOM 217 CB SER A 14 29.303 18.794 9.700 1.00 0.00 C ATOM 218 OG SER A 14 28.273 18.279 8.869 1.00 0.00 O ATOM 0 H SER A 14 27.612 18.493 11.477 1.00 0.00 H new ATOM 0 HA SER A 14 29.770 16.891 10.655 1.00 0.00 H new ATOM 0 HB2 SER A 14 29.037 19.802 10.019 1.00 0.00 H new ATOM 0 HB3 SER A 14 30.223 18.876 9.122 1.00 0.00 H new ATOM 0 HG SER A 14 28.149 18.871 8.098 1.00 0.00 H new ATOM 224 N LEU A 15 30.617 19.470 12.541 1.00 0.00 N ATOM 225 CA LEU A 15 31.667 19.934 13.463 1.00 0.00 C ATOM 226 C LEU A 15 31.728 19.100 14.754 1.00 0.00 C ATOM 227 O LEU A 15 32.790 19.003 15.371 1.00 0.00 O ATOM 228 CB LEU A 15 31.424 21.412 13.801 1.00 0.00 C ATOM 229 CG LEU A 15 31.694 22.420 12.676 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.315 23.829 13.133 1.00 0.00 C ATOM 231 CD2 LEU A 15 33.161 22.435 12.245 1.00 0.00 C ATOM 0 H LEU A 15 29.739 19.981 12.630 1.00 0.00 H new ATOM 0 HA LEU A 15 32.628 19.812 12.963 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.388 21.524 14.119 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.050 21.675 14.654 1.00 0.00 H new ATOM 0 HG LEU A 15 31.087 22.109 11.826 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.510 24.537 12.328 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.256 23.855 13.391 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.908 24.100 14.006 1.00 0.00 H new ATOM 0 HD21 LEU A 15 33.298 23.165 11.447 1.00 0.00 H new ATOM 0 HD22 LEU A 15 33.787 22.705 13.095 1.00 0.00 H new ATOM 0 HD23 LEU A 15 33.445 21.446 11.885 1.00 0.00 H new ATOM 243 N GLY A 16 30.610 18.496 15.166 1.00 0.00 N ATOM 244 CA GLY A 16 30.482 17.776 16.434 1.00 0.00 C ATOM 245 C GLY A 16 30.236 18.694 17.637 1.00 0.00 C ATOM 246 O GLY A 16 30.715 18.403 18.736 1.00 0.00 O ATOM 0 H GLY A 16 29.751 18.494 14.615 1.00 0.00 H new ATOM 0 HA2 GLY A 16 29.661 17.064 16.357 1.00 0.00 H new ATOM 0 HA3 GLY A 16 31.390 17.198 16.608 1.00 0.00 H new ATOM 250 N LEU A 17 29.531 19.811 17.427 1.00 0.00 N ATOM 251 CA LEU A 17 29.087 20.731 18.487 1.00 0.00 C ATOM 252 C LEU A 17 27.837 20.179 19.206 1.00 0.00 C ATOM 253 O LEU A 17 27.321 19.117 18.844 1.00 0.00 O ATOM 254 CB LEU A 17 28.797 22.135 17.911 1.00 0.00 C ATOM 255 CG LEU A 17 29.749 22.697 16.845 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.362 24.137 16.508 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.228 22.688 17.226 1.00 0.00 C ATOM 0 H LEU A 17 29.245 20.110 16.495 1.00 0.00 H new ATOM 0 HA LEU A 17 29.894 20.817 19.215 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.794 22.119 17.485 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.778 22.838 18.744 1.00 0.00 H new ATOM 0 HG LEU A 17 29.637 22.026 15.994 1.00 0.00 H new ATOM 0 HD11 LEU A 17 30.042 24.529 15.751 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.341 24.160 16.126 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.427 24.751 17.406 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.817 23.104 16.409 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.376 23.289 18.123 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.548 21.664 17.419 1.00 0.00 H new ATOM 269 N LEU A 18 27.298 20.933 20.169 1.00 0.00 N ATOM 270 CA LEU A 18 25.981 20.681 20.766 1.00 0.00 C ATOM 271 C LEU A 18 24.975 21.753 20.364 1.00 0.00 C ATOM 272 O LEU A 18 25.325 22.924 20.240 1.00 0.00 O ATOM 273 CB LEU A 18 26.083 20.601 22.293 1.00 0.00 C ATOM 274 CG LEU A 18 26.855 19.372 22.778 1.00 0.00 C ATOM 275 CD1 LEU A 18 26.968 19.437 24.303 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.178 18.044 22.418 1.00 0.00 C ATOM 0 H LEU A 18 27.770 21.747 20.562 1.00 0.00 H new ATOM 0 HA LEU A 18 25.627 19.722 20.386 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.572 21.501 22.666 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.079 20.584 22.718 1.00 0.00 H new ATOM 0 HG LEU A 18 27.826 19.395 22.283 1.00 0.00 H new ATOM 0 HD11 LEU A 18 27.516 18.567 24.665 1.00 0.00 H new ATOM 0 HD12 LEU A 18 27.498 20.345 24.590 1.00 0.00 H new ATOM 0 HD13 LEU A 18 25.970 19.445 24.742 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.780 17.216 22.792 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.187 18.006 22.870 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.085 17.965 21.335 1.00 0.00 H new ATOM 288 N GLY A 19 23.725 21.330 20.188 1.00 0.00 N ATOM 289 CA GLY A 19 22.609 22.170 19.737 1.00 0.00 C ATOM 290 C GLY A 19 21.625 22.519 20.858 1.00 0.00 C ATOM 291 O GLY A 19 20.950 21.616 21.368 1.00 0.00 O ATOM 0 H GLY A 19 23.448 20.363 20.360 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.006 23.091 19.310 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.074 21.654 18.940 1.00 0.00 H new ATOM 295 N LYS A 20 21.530 23.803 21.236 1.00 0.00 N ATOM 296 CA LYS A 20 20.706 24.307 22.354 1.00 0.00 C ATOM 297 C LYS A 20 19.584 25.245 21.895 1.00 0.00 C ATOM 298 O LYS A 20 19.766 26.074 21.000 1.00 0.00 O ATOM 299 CB LYS A 20 21.595 25.020 23.385 1.00 0.00 C ATOM 300 CG LYS A 20 22.655 24.096 24.010 1.00 0.00 C ATOM 301 CD LYS A 20 23.497 24.891 25.012 1.00 0.00 C ATOM 302 CE LYS A 20 24.690 24.065 25.500 1.00 0.00 C ATOM 303 NZ LYS A 20 25.594 24.886 26.333 1.00 0.00 N ATOM 0 H LYS A 20 22.040 24.546 20.759 1.00 0.00 H new ATOM 0 HA LYS A 20 20.229 23.439 22.809 1.00 0.00 H new ATOM 0 HB2 LYS A 20 22.093 25.862 22.905 1.00 0.00 H new ATOM 0 HB3 LYS A 20 20.967 25.430 24.176 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.172 23.256 24.510 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.294 23.679 23.232 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.852 25.810 24.546 1.00 0.00 H new ATOM 0 HD3 LYS A 20 22.879 25.182 25.862 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.335 23.210 26.076 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.237 23.668 24.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.395 24.305 26.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.949 25.688 25.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.075 25.244 27.160 1.00 0.00 H new ATOM 317 N CYS A 21 18.431 25.125 22.546 1.00 0.00 N ATOM 318 CA CYS A 21 17.225 25.908 22.295 1.00 0.00 C ATOM 319 C CYS A 21 17.350 27.346 22.823 1.00 0.00 C ATOM 320 O CYS A 21 17.858 27.572 23.927 1.00 0.00 O ATOM 321 CB CYS A 21 16.040 25.172 22.935 1.00 0.00 C ATOM 322 SG CYS A 21 14.389 25.835 22.594 1.00 0.00 S ATOM 0 H CYS A 21 18.306 24.448 23.298 1.00 0.00 H new ATOM 0 HA CYS A 21 17.069 26.001 21.220 1.00 0.00 H new ATOM 0 HB2 CYS A 21 16.065 24.134 22.603 1.00 0.00 H new ATOM 0 HB3 CYS A 21 16.187 25.165 24.015 1.00 0.00 H new ATOM 327 N ILE A 22 16.872 28.311 22.030 1.00 0.00 N ATOM 328 CA ILE A 22 16.914 29.749 22.334 1.00 0.00 C ATOM 329 C ILE A 22 15.517 30.368 22.404 1.00 0.00 C ATOM 330 O ILE A 22 15.254 31.203 23.274 1.00 0.00 O ATOM 331 CB ILE A 22 17.808 30.495 21.308 1.00 0.00 C ATOM 332 CG1 ILE A 22 19.205 29.865 21.086 1.00 0.00 C ATOM 333 CG2 ILE A 22 17.961 31.978 21.685 1.00 0.00 C ATOM 334 CD1 ILE A 22 20.128 29.836 22.312 1.00 0.00 C ATOM 0 H ILE A 22 16.432 28.109 21.132 1.00 0.00 H new ATOM 0 HA ILE A 22 17.355 29.861 23.325 1.00 0.00 H new ATOM 0 HB ILE A 22 17.279 30.400 20.360 1.00 0.00 H new ATOM 0 HG12 ILE A 22 19.070 28.843 20.733 1.00 0.00 H new ATOM 0 HG13 ILE A 22 19.708 30.414 20.289 1.00 0.00 H new ATOM 0 HG21 ILE A 22 18.592 32.477 20.950 1.00 0.00 H new ATOM 0 HG22 ILE A 22 16.980 32.452 21.703 1.00 0.00 H new ATOM 0 HG23 ILE A 22 18.420 32.057 22.670 1.00 0.00 H new ATOM 0 HD11 ILE A 22 21.078 29.374 22.042 1.00 0.00 H new ATOM 0 HD12 ILE A 22 20.305 30.854 22.658 1.00 0.00 H new ATOM 0 HD13 ILE A 22 19.657 29.259 23.108 1.00 0.00 H new ATOM 346 N GLY A 23 14.595 29.928 21.554 1.00 0.00 N ATOM 347 CA GLY A 23 13.216 30.415 21.541 1.00 0.00 C ATOM 348 C GLY A 23 12.519 29.940 20.282 1.00 0.00 C ATOM 349 O GLY A 23 12.413 30.688 19.314 1.00 0.00 O ATOM 0 H GLY A 23 14.784 29.217 20.847 1.00 0.00 H new ATOM 0 HA2 GLY A 23 12.684 30.054 22.421 1.00 0.00 H new ATOM 0 HA3 GLY A 23 13.204 31.504 21.586 1.00 0.00 H new ATOM 353 N GLU A 24 12.133 28.666 20.270 1.00 0.00 N ATOM 354 CA GLU A 24 11.710 27.854 19.102 1.00 0.00 C ATOM 355 C GLU A 24 12.826 27.635 18.053 1.00 0.00 C ATOM 356 O GLU A 24 12.925 26.575 17.431 1.00 0.00 O ATOM 357 CB GLU A 24 10.461 28.436 18.414 1.00 0.00 C ATOM 358 CG GLU A 24 9.376 29.032 19.320 1.00 0.00 C ATOM 359 CD GLU A 24 8.503 27.998 20.021 1.00 0.00 C ATOM 360 OE1 GLU A 24 7.560 27.453 19.389 1.00 0.00 O ATOM 361 OE2 GLU A 24 8.643 27.836 21.251 1.00 0.00 O ATOM 0 H GLU A 24 12.101 28.123 21.133 1.00 0.00 H new ATOM 0 HA GLU A 24 11.467 26.878 19.523 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.787 29.212 17.722 1.00 0.00 H new ATOM 0 HB3 GLU A 24 10.006 27.647 17.816 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.853 29.658 20.074 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.738 29.683 18.722 1.00 0.00 H new ATOM 368 N GLU A 25 13.695 28.626 17.880 1.00 0.00 N ATOM 369 CA GLU A 25 14.977 28.562 17.191 1.00 0.00 C ATOM 370 C GLU A 25 16.066 27.978 18.109 1.00 0.00 C ATOM 371 O GLU A 25 16.068 28.219 19.320 1.00 0.00 O ATOM 372 CB GLU A 25 15.337 29.989 16.743 1.00 0.00 C ATOM 373 CG GLU A 25 16.559 30.067 15.826 1.00 0.00 C ATOM 374 CD GLU A 25 16.281 29.368 14.498 1.00 0.00 C ATOM 375 OE1 GLU A 25 16.548 28.147 14.385 1.00 0.00 O ATOM 376 OE2 GLU A 25 15.810 30.044 13.555 1.00 0.00 O ATOM 0 H GLU A 25 13.507 29.560 18.244 1.00 0.00 H new ATOM 0 HA GLU A 25 14.909 27.903 16.325 1.00 0.00 H new ATOM 0 HB2 GLU A 25 14.481 30.423 16.227 1.00 0.00 H new ATOM 0 HB3 GLU A 25 15.520 30.600 17.627 1.00 0.00 H new ATOM 0 HG2 GLU A 25 16.819 31.110 15.646 1.00 0.00 H new ATOM 0 HG3 GLU A 25 17.417 29.604 16.314 1.00 0.00 H new ATOM 383 N CYS A 26 17.011 27.239 17.531 1.00 0.00 N ATOM 384 CA CYS A 26 18.113 26.573 18.231 1.00 0.00 C ATOM 385 C CYS A 26 19.451 26.808 17.503 1.00 0.00 C ATOM 386 O CYS A 26 19.473 26.924 16.275 1.00 0.00 O ATOM 387 CB CYS A 26 17.727 25.092 18.372 1.00 0.00 C ATOM 388 SG CYS A 26 19.011 23.896 18.822 1.00 0.00 S ATOM 0 H CYS A 26 17.033 27.080 16.524 1.00 0.00 H new ATOM 0 HA CYS A 26 18.270 26.987 19.227 1.00 0.00 H new ATOM 0 HB2 CYS A 26 16.937 25.026 19.121 1.00 0.00 H new ATOM 0 HB3 CYS A 26 17.295 24.772 17.424 1.00 0.00 H new ATOM 393 N LYS A 27 20.561 26.880 18.253 1.00 0.00 N ATOM 394 CA LYS A 27 21.916 27.206 17.757 1.00 0.00 C ATOM 395 C LYS A 27 22.955 26.191 18.245 1.00 0.00 C ATOM 396 O LYS A 27 22.724 25.514 19.247 1.00 0.00 O ATOM 397 CB LYS A 27 22.309 28.633 18.199 1.00 0.00 C ATOM 398 CG LYS A 27 21.336 29.747 17.773 1.00 0.00 C ATOM 399 CD LYS A 27 21.242 29.951 16.255 1.00 0.00 C ATOM 400 CE LYS A 27 20.203 31.041 15.981 1.00 0.00 C ATOM 401 NZ LYS A 27 20.030 31.285 14.533 1.00 0.00 N ATOM 0 H LYS A 27 20.544 26.707 19.258 1.00 0.00 H new ATOM 0 HA LYS A 27 21.897 27.158 16.668 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.398 28.647 19.285 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.295 28.861 17.795 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.344 29.515 18.160 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.648 30.683 18.236 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.212 30.240 15.850 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.956 29.021 15.764 1.00 0.00 H new ATOM 0 HE2 LYS A 27 19.247 30.750 16.417 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.508 31.965 16.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 19.318 32.030 14.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.936 31.588 14.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 19.714 30.410 14.069 1.00 0.00 H new ATOM 415 N CYS A 28 24.104 26.105 17.570 1.00 0.00 N ATOM 416 CA CYS A 28 25.169 25.156 17.888 1.00 0.00 C ATOM 417 C CYS A 28 26.399 25.845 18.465 1.00 0.00 C ATOM 418 O CYS A 28 26.837 26.891 17.975 1.00 0.00 O ATOM 419 CB CYS A 28 25.624 24.352 16.683 1.00 0.00 C ATOM 420 SG CYS A 28 24.365 23.516 15.694 1.00 0.00 S ATOM 0 H CYS A 28 24.322 26.704 16.774 1.00 0.00 H new ATOM 0 HA CYS A 28 24.727 24.488 18.627 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.175 25.022 16.024 1.00 0.00 H new ATOM 0 HB3 CYS A 28 26.329 23.598 17.032 1.00 0.00 H new ATOM 425 N VAL A 29 26.972 25.234 19.497 1.00 0.00 N ATOM 426 CA VAL A 29 27.865 25.922 20.427 1.00 0.00 C ATOM 427 C VAL A 29 28.903 24.979 21.072 1.00 0.00 C ATOM 428 O VAL A 29 28.644 23.774 21.169 1.00 0.00 O ATOM 429 CB VAL A 29 27.005 26.605 21.506 1.00 0.00 C ATOM 430 CG1 VAL A 29 26.251 27.843 20.999 1.00 0.00 C ATOM 431 CG2 VAL A 29 25.997 25.670 22.191 1.00 0.00 C ATOM 0 H VAL A 29 26.831 24.247 19.714 1.00 0.00 H new ATOM 0 HA VAL A 29 28.440 26.660 19.869 1.00 0.00 H new ATOM 0 HB VAL A 29 27.746 26.915 22.243 1.00 0.00 H new ATOM 0 HG11 VAL A 29 25.666 28.272 21.813 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.966 28.582 20.638 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.584 27.555 20.186 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.432 26.228 22.937 1.00 0.00 H new ATOM 0 HG22 VAL A 29 25.313 25.264 21.446 1.00 0.00 H new ATOM 0 HG23 VAL A 29 26.531 24.853 22.677 1.00 0.00 H new ATOM 441 N PRO A 30 30.075 25.494 21.505 1.00 0.00 N ATOM 442 CA PRO A 30 31.139 24.697 22.127 1.00 0.00 C ATOM 443 C PRO A 30 30.861 24.355 23.603 1.00 0.00 C ATOM 444 O PRO A 30 30.079 25.035 24.276 1.00 0.00 O ATOM 445 CB PRO A 30 32.410 25.536 21.960 1.00 0.00 C ATOM 446 CG PRO A 30 31.882 26.967 22.045 1.00 0.00 C ATOM 447 CD PRO A 30 30.531 26.872 21.335 1.00 0.00 C ATOM 0 HA PRO A 30 31.224 23.721 21.649 1.00 0.00 H new ATOM 0 HB2 PRO A 30 33.139 25.326 22.743 1.00 0.00 H new ATOM 0 HB3 PRO A 30 32.901 25.342 21.006 1.00 0.00 H new ATOM 0 HG2 PRO A 30 31.774 27.298 23.078 1.00 0.00 H new ATOM 0 HG3 PRO A 30 32.549 27.674 21.552 1.00 0.00 H new ATOM 0 HD2 PRO A 30 29.816 27.574 21.764 1.00 0.00 H new ATOM 0 HD3 PRO A 30 30.628 27.122 20.279 1.00 0.00 H new ATOM 455 N TYR A 31 31.534 23.318 24.117 1.00 0.00 N ATOM 456 CA TYR A 31 31.282 22.666 25.419 1.00 0.00 C ATOM 457 C TYR A 31 31.273 23.594 26.638 1.00 0.00 C ATOM 458 O TYR A 31 30.304 23.493 27.425 1.00 0.00 O ATOM 459 CB TYR A 31 32.278 21.509 25.627 1.00 0.00 C ATOM 460 CG TYR A 31 32.251 20.413 24.573 1.00 0.00 C ATOM 461 CD1 TYR A 31 31.027 19.842 24.171 1.00 0.00 C ATOM 462 CD2 TYR A 31 33.454 19.955 23.997 1.00 0.00 C ATOM 463 CE1 TYR A 31 31.001 18.841 23.183 1.00 0.00 C ATOM 464 CE2 TYR A 31 33.431 18.954 23.003 1.00 0.00 C ATOM 465 CZ TYR A 31 32.201 18.394 22.596 1.00 0.00 C ATOM 466 OH TYR A 31 32.154 17.416 21.652 1.00 0.00 O ATOM 467 OXT TYR A 31 32.214 24.400 26.831 1.00 0.00 O ATOM 0 H TYR A 31 32.309 22.885 23.615 1.00 0.00 H new ATOM 0 HA TYR A 31 30.260 22.293 25.356 1.00 0.00 H new ATOM 0 HB2 TYR A 31 33.285 21.924 25.666 1.00 0.00 H new ATOM 0 HB3 TYR A 31 32.082 21.057 26.599 1.00 0.00 H new ATOM 0 HD1 TYR A 31 30.105 20.174 24.624 1.00 0.00 H new ATOM 0 HD2 TYR A 31 34.397 20.372 24.318 1.00 0.00 H new ATOM 0 HE1 TYR A 31 30.058 18.414 22.874 1.00 0.00 H new ATOM 0 HE2 TYR A 31 34.354 18.617 22.554 1.00 0.00 H new ATOM 0 HH TYR A 31 33.062 17.217 21.342 1.00 0.00 H new