USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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 1 GLY N :NH3+ -144:sc= 0.0203 (180deg=0) USER MOD Single : A 2 SER OG : rot -76:sc= 1.01 USER MOD Single : A 6 ASN : amide:sc= -0.755 K(o=-0.76,f=-5.9!) USER MOD Single : A 13 SER OG : rot 54:sc= 1.23 USER MOD Single : A 16 SER OG : rot 78:sc= 0.0956 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 30.229 16.180 32.836 1.00 0.00 N ATOM 2 CA GLY A 1 29.124 15.824 31.930 1.00 0.00 C ATOM 3 C GLY A 1 27.821 16.511 32.300 1.00 0.00 C ATOM 4 O GLY A 1 27.818 17.619 32.844 1.00 0.00 O ATOM 0 H1 GLY A 1 31.116 16.239 32.296 1.00 0.00 H new ATOM 0 H2 GLY A 1 30.032 17.100 33.279 1.00 0.00 H new ATOM 0 H3 GLY A 1 30.321 15.453 33.574 1.00 0.00 H new ATOM 0 HA2 GLY A 1 29.395 16.093 30.909 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.979 14.744 31.947 1.00 0.00 H new ATOM 10 N SER A 2 26.703 15.855 31.988 1.00 0.00 N ATOM 11 CA SER A 2 25.322 16.371 32.082 1.00 0.00 C ATOM 12 C SER A 2 24.279 15.335 32.545 1.00 0.00 C ATOM 13 O SER A 2 23.091 15.655 32.608 1.00 0.00 O ATOM 14 CB SER A 2 24.897 16.938 30.720 1.00 0.00 C ATOM 15 OG SER A 2 24.968 15.937 29.727 1.00 0.00 O ATOM 0 H SER A 2 26.730 14.895 31.643 1.00 0.00 H new ATOM 0 HA SER A 2 25.344 17.143 32.852 1.00 0.00 H new ATOM 0 HB2 SER A 2 23.880 17.327 30.782 1.00 0.00 H new ATOM 0 HB3 SER A 2 25.542 17.774 30.450 1.00 0.00 H new ATOM 0 HG SER A 2 25.904 15.792 29.475 1.00 0.00 H new ATOM 21 N ALA A 3 24.705 14.108 32.870 1.00 0.00 N ATOM 22 CA ALA A 3 23.854 12.959 33.196 1.00 0.00 C ATOM 23 C ALA A 3 22.862 12.624 32.065 1.00 0.00 C ATOM 24 O ALA A 3 21.641 12.731 32.221 1.00 0.00 O ATOM 25 CB ALA A 3 23.230 13.145 34.587 1.00 0.00 C ATOM 0 H ALA A 3 25.698 13.880 32.915 1.00 0.00 H new ATOM 0 HA ALA A 3 24.468 12.061 33.262 1.00 0.00 H new ATOM 0 HB1 ALA A 3 22.600 12.287 34.821 1.00 0.00 H new ATOM 0 HB2 ALA A 3 24.021 13.228 35.332 1.00 0.00 H new ATOM 0 HB3 ALA A 3 22.626 14.052 34.596 1.00 0.00 H new ATOM 31 N PHE A 4 23.426 12.230 30.915 1.00 0.00 N ATOM 32 CA PHE A 4 22.788 12.130 29.599 1.00 0.00 C ATOM 33 C PHE A 4 22.221 13.471 29.094 1.00 0.00 C ATOM 34 O PHE A 4 21.233 14.009 29.608 1.00 0.00 O ATOM 35 CB PHE A 4 21.788 10.963 29.569 1.00 0.00 C ATOM 36 CG PHE A 4 21.173 10.678 28.212 1.00 0.00 C ATOM 37 CD1 PHE A 4 21.955 10.133 27.177 1.00 0.00 C ATOM 38 CD2 PHE A 4 19.800 10.914 27.998 1.00 0.00 C ATOM 39 CE1 PHE A 4 21.362 9.800 25.944 1.00 0.00 C ATOM 40 CE2 PHE A 4 19.210 10.579 26.767 1.00 0.00 C ATOM 41 CZ PHE A 4 19.987 10.002 25.746 1.00 0.00 C ATOM 0 H PHE A 4 24.407 11.954 30.879 1.00 0.00 H new ATOM 0 HA PHE A 4 23.562 11.892 28.869 1.00 0.00 H new ATOM 0 HB2 PHE A 4 22.293 10.063 29.918 1.00 0.00 H new ATOM 0 HB3 PHE A 4 20.986 11.173 30.277 1.00 0.00 H new ATOM 0 HD1 PHE A 4 23.012 9.970 27.328 1.00 0.00 H new ATOM 0 HD2 PHE A 4 19.200 11.353 28.781 1.00 0.00 H new ATOM 0 HE1 PHE A 4 21.966 9.388 25.149 1.00 0.00 H new ATOM 0 HE2 PHE A 4 18.159 10.765 26.605 1.00 0.00 H new ATOM 0 HZ PHE A 4 19.527 9.715 24.812 1.00 0.00 H new ATOM 51 N CYS A 5 22.862 14.005 28.053 1.00 0.00 N ATOM 52 CA CYS A 5 22.577 15.315 27.465 1.00 0.00 C ATOM 53 C CYS A 5 21.110 15.429 27.009 1.00 0.00 C ATOM 54 O CYS A 5 20.576 14.522 26.366 1.00 0.00 O ATOM 55 CB CYS A 5 23.595 15.508 26.331 1.00 0.00 C ATOM 56 SG CYS A 5 23.447 16.936 25.218 1.00 0.00 S ATOM 0 H CYS A 5 23.623 13.519 27.578 1.00 0.00 H new ATOM 0 HA CYS A 5 22.686 16.117 28.195 1.00 0.00 H new ATOM 0 HB2 CYS A 5 24.584 15.552 26.786 1.00 0.00 H new ATOM 0 HB3 CYS A 5 23.568 14.610 25.713 1.00 0.00 H new ATOM 61 N ASN A 6 20.451 16.546 27.332 1.00 0.00 N ATOM 62 CA ASN A 6 19.058 16.811 26.973 1.00 0.00 C ATOM 63 C ASN A 6 18.987 17.438 25.578 1.00 0.00 C ATOM 64 O ASN A 6 19.335 18.611 25.397 1.00 0.00 O ATOM 65 CB ASN A 6 18.392 17.704 28.042 1.00 0.00 C ATOM 66 CG ASN A 6 16.918 17.969 27.760 1.00 0.00 C ATOM 67 OD1 ASN A 6 16.361 17.562 26.756 1.00 0.00 O ATOM 68 ND2 ASN A 6 16.242 18.695 28.612 1.00 0.00 N ATOM 0 H ASN A 6 20.881 17.305 27.861 1.00 0.00 H new ATOM 0 HA ASN A 6 18.506 15.872 26.942 1.00 0.00 H new ATOM 0 HB2 ASN A 6 18.490 17.228 29.018 1.00 0.00 H new ATOM 0 HB3 ASN A 6 18.923 18.654 28.096 1.00 0.00 H new ATOM 0 HD21 ASN A 6 15.262 18.913 28.431 1.00 0.00 H new ATOM 0 HD22 ASN A 6 16.695 19.043 29.457 1.00 0.00 H new ATOM 75 N LEU A 7 18.480 16.684 24.600 1.00 0.00 N ATOM 76 CA LEU A 7 18.286 17.169 23.231 1.00 0.00 C ATOM 77 C LEU A 7 17.385 18.399 23.163 1.00 0.00 C ATOM 78 O LEU A 7 17.707 19.299 22.402 1.00 0.00 O ATOM 79 CB LEU A 7 17.747 16.023 22.361 1.00 0.00 C ATOM 80 CG LEU A 7 17.606 16.360 20.862 1.00 0.00 C ATOM 81 CD1 LEU A 7 18.919 16.829 20.224 1.00 0.00 C ATOM 82 CD2 LEU A 7 17.117 15.121 20.108 1.00 0.00 C ATOM 0 H LEU A 7 18.191 15.715 24.736 1.00 0.00 H new ATOM 0 HA LEU A 7 19.252 17.493 22.844 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.410 15.164 22.465 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.772 15.722 22.745 1.00 0.00 H new ATOM 0 HG LEU A 7 16.892 17.181 20.791 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.753 17.050 19.170 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.270 17.727 20.732 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.669 16.044 20.316 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.016 15.356 19.048 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.836 14.311 20.233 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.150 14.812 20.504 1.00 0.00 H new ATOM 94 N ALA A 8 16.359 18.534 24.008 1.00 0.00 N ATOM 95 CA ALA A 8 15.501 19.720 24.003 1.00 0.00 C ATOM 96 C ALA A 8 16.262 21.005 24.380 1.00 0.00 C ATOM 97 O ALA A 8 16.033 22.057 23.776 1.00 0.00 O ATOM 98 CB ALA A 8 14.312 19.484 24.938 1.00 0.00 C ATOM 0 H ALA A 8 16.103 17.835 24.705 1.00 0.00 H new ATOM 0 HA ALA A 8 15.141 19.874 22.986 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.669 20.364 24.938 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.744 18.620 24.593 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.675 19.299 25.949 1.00 0.00 H new ATOM 104 N ARG A 9 17.203 20.950 25.335 1.00 0.00 N ATOM 105 CA ARG A 9 18.004 22.097 25.768 1.00 0.00 C ATOM 106 C ARG A 9 19.153 22.421 24.811 1.00 0.00 C ATOM 107 O ARG A 9 19.516 23.583 24.648 1.00 0.00 O ATOM 108 CB ARG A 9 18.504 21.774 27.183 1.00 0.00 C ATOM 109 CG ARG A 9 18.572 23.069 27.985 1.00 0.00 C ATOM 110 CD ARG A 9 19.146 22.904 29.401 1.00 0.00 C ATOM 111 NE ARG A 9 18.332 21.966 30.206 1.00 0.00 N ATOM 112 CZ ARG A 9 18.721 20.790 30.665 1.00 0.00 C ATOM 113 NH1 ARG A 9 19.956 20.399 30.617 1.00 0.00 N ATOM 114 NH2 ARG A 9 17.857 19.954 31.161 1.00 0.00 N ATOM 0 H ARG A 9 17.430 20.090 25.835 1.00 0.00 H new ATOM 0 HA ARG A 9 17.393 22.999 25.767 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.834 21.064 27.668 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.487 21.305 27.139 1.00 0.00 H new ATOM 0 HG2 ARG A 9 19.182 23.789 27.440 1.00 0.00 H new ATOM 0 HG3 ARG A 9 17.570 23.491 28.058 1.00 0.00 H new ATOM 0 HD2 ARG A 9 20.171 22.539 29.340 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.182 23.874 29.896 1.00 0.00 H new ATOM 0 HE ARG A 9 17.379 22.255 30.428 1.00 0.00 H new ATOM 0 HH11 ARG A 9 20.668 21.008 30.214 1.00 0.00 H new ATOM 0 HH12 ARG A 9 20.215 19.483 30.983 1.00 0.00 H new ATOM 0 HH21 ARG A 9 16.869 20.204 31.198 1.00 0.00 H new ATOM 0 HH22 ARG A 9 18.168 19.048 31.513 1.00 0.00 H new ATOM 128 N CYS A 10 19.660 21.408 24.115 1.00 0.00 N ATOM 129 CA CYS A 10 20.641 21.528 23.041 1.00 0.00 C ATOM 130 C CYS A 10 19.978 22.106 21.789 1.00 0.00 C ATOM 131 O CYS A 10 20.511 23.008 21.156 1.00 0.00 O ATOM 132 CB CYS A 10 21.228 20.143 22.744 1.00 0.00 C ATOM 133 SG CYS A 10 22.653 20.132 21.633 1.00 0.00 S ATOM 0 H CYS A 10 19.387 20.441 24.291 1.00 0.00 H new ATOM 0 HA CYS A 10 21.442 22.201 23.347 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.519 19.680 23.687 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.445 19.520 22.311 1.00 0.00 H new ATOM 138 N GLU A 11 18.764 21.648 21.484 1.00 0.00 N ATOM 139 CA GLU A 11 17.929 22.155 20.405 1.00 0.00 C ATOM 140 C GLU A 11 17.676 23.647 20.598 1.00 0.00 C ATOM 141 O GLU A 11 17.866 24.419 19.671 1.00 0.00 O ATOM 142 CB GLU A 11 16.595 21.403 20.379 1.00 0.00 C ATOM 143 CG GLU A 11 16.685 20.145 19.513 1.00 0.00 C ATOM 144 CD GLU A 11 16.496 20.483 18.037 1.00 0.00 C ATOM 145 OE1 GLU A 11 15.355 20.827 17.641 1.00 0.00 O ATOM 146 OE2 GLU A 11 17.460 20.378 17.250 1.00 0.00 O ATOM 0 H GLU A 11 18.323 20.888 22.002 1.00 0.00 H new ATOM 0 HA GLU A 11 18.445 22.001 19.457 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.309 21.129 21.395 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.813 22.058 19.994 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.654 19.667 19.659 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.925 19.429 19.826 1.00 0.00 H new ATOM 153 N LEU A 12 17.325 24.059 21.819 1.00 0.00 N ATOM 154 CA LEU A 12 17.173 25.460 22.201 1.00 0.00 C ATOM 155 C LEU A 12 18.495 26.239 22.078 1.00 0.00 C ATOM 156 O LEU A 12 18.549 27.268 21.405 1.00 0.00 O ATOM 157 CB LEU A 12 16.629 25.478 23.638 1.00 0.00 C ATOM 158 CG LEU A 12 16.240 26.869 24.166 1.00 0.00 C ATOM 159 CD1 LEU A 12 15.098 27.499 23.363 1.00 0.00 C ATOM 160 CD2 LEU A 12 15.798 26.732 25.621 1.00 0.00 C ATOM 0 H LEU A 12 17.135 23.412 22.584 1.00 0.00 H new ATOM 0 HA LEU A 12 16.480 25.962 21.526 1.00 0.00 H new ATOM 0 HB2 LEU A 12 15.755 24.829 23.688 1.00 0.00 H new ATOM 0 HB3 LEU A 12 17.381 25.051 24.301 1.00 0.00 H new ATOM 0 HG LEU A 12 17.111 27.518 24.071 1.00 0.00 H new ATOM 0 HD11 LEU A 12 14.861 28.480 23.775 1.00 0.00 H new ATOM 0 HD12 LEU A 12 15.402 27.607 22.322 1.00 0.00 H new ATOM 0 HD13 LEU A 12 14.217 26.859 23.419 1.00 0.00 H new ATOM 0 HD21 LEU A 12 15.519 27.711 26.010 1.00 0.00 H new ATOM 0 HD22 LEU A 12 14.941 26.060 25.679 1.00 0.00 H new ATOM 0 HD23 LEU A 12 16.618 26.327 26.214 1.00 0.00 H new ATOM 172 N SER A 13 19.568 25.699 22.667 1.00 0.00 N ATOM 173 CA SER A 13 20.908 26.308 22.672 1.00 0.00 C ATOM 174 C SER A 13 21.430 26.575 21.262 1.00 0.00 C ATOM 175 O SER A 13 22.102 27.585 21.035 1.00 0.00 O ATOM 176 CB SER A 13 21.938 25.387 23.341 1.00 0.00 C ATOM 177 OG SER A 13 21.683 25.168 24.716 1.00 0.00 O ATOM 0 H SER A 13 19.531 24.809 23.164 1.00 0.00 H new ATOM 0 HA SER A 13 20.794 27.244 23.220 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.948 24.428 22.823 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.931 25.821 23.227 1.00 0.00 H new ATOM 0 HG SER A 13 20.764 24.848 24.831 1.00 0.00 H new ATOM 183 N CYS A 14 21.146 25.663 20.330 1.00 0.00 N ATOM 184 CA CYS A 14 21.545 25.796 18.926 1.00 0.00 C ATOM 185 C CYS A 14 20.543 26.626 18.089 1.00 0.00 C ATOM 186 O CYS A 14 20.961 27.458 17.276 1.00 0.00 O ATOM 187 CB CYS A 14 21.784 24.390 18.368 1.00 0.00 C ATOM 188 SG CYS A 14 23.046 23.446 19.268 1.00 0.00 S ATOM 0 H CYS A 14 20.630 24.806 20.529 1.00 0.00 H new ATOM 0 HA CYS A 14 22.470 26.368 18.862 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.845 23.836 18.391 1.00 0.00 H new ATOM 0 HB3 CYS A 14 22.081 24.470 17.322 1.00 0.00 H new ATOM 193 N ARG A 15 19.230 26.500 18.335 1.00 0.00 N ATOM 194 CA ARG A 15 18.171 27.227 17.601 1.00 0.00 C ATOM 195 C ARG A 15 18.241 28.738 17.816 1.00 0.00 C ATOM 196 O ARG A 15 17.950 29.487 16.882 1.00 0.00 O ATOM 197 CB ARG A 15 16.802 26.610 17.942 1.00 0.00 C ATOM 198 CG ARG A 15 15.613 27.206 17.174 1.00 0.00 C ATOM 199 CD ARG A 15 14.306 26.424 17.392 1.00 0.00 C ATOM 200 NE ARG A 15 14.220 25.208 16.556 1.00 0.00 N ATOM 201 CZ ARG A 15 14.480 23.960 16.897 1.00 0.00 C ATOM 202 NH1 ARG A 15 14.855 23.589 18.081 1.00 0.00 N ATOM 203 NH2 ARG A 15 14.367 23.004 16.031 1.00 0.00 N ATOM 0 H ARG A 15 18.864 25.882 19.059 1.00 0.00 H new ATOM 0 HA ARG A 15 18.330 27.106 16.529 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.843 25.539 17.744 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.622 26.730 19.010 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.468 28.240 17.485 1.00 0.00 H new ATOM 0 HG3 ARG A 15 15.847 27.223 16.109 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.227 26.144 18.442 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.459 27.073 17.170 1.00 0.00 H new ATOM 0 HE ARG A 15 13.921 25.352 15.591 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.966 24.282 18.821 1.00 0.00 H new ATOM 0 HH12 ARG A 15 15.039 22.604 18.273 1.00 0.00 H new ATOM 0 HH21 ARG A 15 14.075 23.213 15.076 1.00 0.00 H new ATOM 0 HH22 ARG A 15 14.570 22.042 16.304 1.00 0.00 H new ATOM 217 N SER A 16 18.744 29.190 18.966 1.00 0.00 N ATOM 218 CA SER A 16 19.062 30.607 19.219 1.00 0.00 C ATOM 219 C SER A 16 20.143 31.194 18.294 1.00 0.00 C ATOM 220 O SER A 16 20.141 32.403 18.060 1.00 0.00 O ATOM 221 CB SER A 16 19.507 30.777 20.672 1.00 0.00 C ATOM 222 OG SER A 16 18.436 30.457 21.540 1.00 0.00 O ATOM 0 H SER A 16 18.946 28.581 19.759 1.00 0.00 H new ATOM 0 HA SER A 16 18.146 31.159 19.010 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.361 30.131 20.879 1.00 0.00 H new ATOM 0 HB3 SER A 16 19.834 31.802 20.845 1.00 0.00 H new ATOM 0 HG SER A 16 18.343 29.483 21.600 1.00 0.00 H new ATOM 228 N LEU A 17 21.038 30.373 17.724 1.00 0.00 N ATOM 229 CA LEU A 17 22.069 30.816 16.763 1.00 0.00 C ATOM 230 C LEU A 17 21.631 30.609 15.297 1.00 0.00 C ATOM 231 O LEU A 17 22.289 31.092 14.370 1.00 0.00 O ATOM 232 CB LEU A 17 23.419 30.118 17.034 1.00 0.00 C ATOM 233 CG LEU A 17 23.776 29.802 18.494 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.129 29.093 18.556 1.00 0.00 C ATOM 235 CD2 LEU A 17 23.847 31.050 19.379 1.00 0.00 C ATOM 0 H LEU A 17 21.070 29.372 17.917 1.00 0.00 H new ATOM 0 HA LEU A 17 22.198 31.888 16.912 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.431 29.182 16.475 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.210 30.745 16.623 1.00 0.00 H new ATOM 0 HG LEU A 17 22.977 29.165 18.874 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.377 28.872 19.594 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.079 28.164 17.989 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.897 29.738 18.129 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.103 30.759 20.398 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.609 31.727 18.992 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.880 31.553 19.377 1.00 0.00 H new ATOM 247 N GLY A 18 20.516 29.899 15.088 1.00 0.00 N ATOM 248 CA GLY A 18 19.893 29.661 13.782 1.00 0.00 C ATOM 249 C GLY A 18 20.160 28.285 13.156 1.00 0.00 C ATOM 250 O GLY A 18 20.022 28.147 11.937 1.00 0.00 O ATOM 0 H GLY A 18 20.004 29.458 15.853 1.00 0.00 H new ATOM 0 HA2 GLY A 18 18.816 29.789 13.886 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.240 30.428 13.090 1.00 0.00 H new ATOM 254 N LEU A 19 20.550 27.281 13.949 1.00 0.00 N ATOM 255 CA LEU A 19 20.782 25.891 13.527 1.00 0.00 C ATOM 256 C LEU A 19 20.219 24.882 14.552 1.00 0.00 C ATOM 257 O LEU A 19 19.520 25.275 15.481 1.00 0.00 O ATOM 258 CB LEU A 19 22.272 25.686 13.177 1.00 0.00 C ATOM 259 CG LEU A 19 23.286 25.677 14.333 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.620 25.140 13.810 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.561 27.053 14.933 1.00 0.00 C ATOM 0 H LEU A 19 20.720 27.418 14.945 1.00 0.00 H new ATOM 0 HA LEU A 19 20.223 25.690 12.613 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.364 24.740 12.644 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.564 26.473 12.482 1.00 0.00 H new ATOM 0 HG LEU A 19 22.848 25.056 15.114 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.350 25.128 14.620 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.481 24.127 13.431 1.00 0.00 H new ATOM 0 HD13 LEU A 19 24.981 25.782 13.006 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.286 26.959 15.741 1.00 0.00 H new ATOM 0 HD22 LEU A 19 23.960 27.713 14.163 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.634 27.471 15.324 1.00 0.00 H new ATOM 273 N LEU A 20 20.471 23.584 14.379 1.00 0.00 N ATOM 274 CA LEU A 20 19.842 22.506 15.157 1.00 0.00 C ATOM 275 C LEU A 20 20.778 21.914 16.216 1.00 0.00 C ATOM 276 O LEU A 20 21.993 22.080 16.142 1.00 0.00 O ATOM 277 CB LEU A 20 19.344 21.423 14.188 1.00 0.00 C ATOM 278 CG LEU A 20 18.150 21.844 13.316 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.793 20.701 12.368 1.00 0.00 C ATOM 280 CD2 LEU A 20 16.909 22.171 14.149 1.00 0.00 C ATOM 0 H LEU A 20 21.131 23.241 13.681 1.00 0.00 H new ATOM 0 HA LEU A 20 19.002 22.928 15.708 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.167 21.131 13.537 1.00 0.00 H new ATOM 0 HB3 LEU A 20 19.064 20.541 14.763 1.00 0.00 H new ATOM 0 HG LEU A 20 18.447 22.740 12.772 1.00 0.00 H new ATOM 0 HD11 LEU A 20 16.947 20.994 11.747 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.649 20.475 11.732 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.529 19.817 12.948 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.093 22.463 13.488 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.614 21.292 14.723 1.00 0.00 H new ATOM 0 HD23 LEU A 20 17.134 22.991 14.831 1.00 0.00 H new ATOM 292 N GLY A 21 20.213 21.215 17.202 1.00 0.00 N ATOM 293 CA GLY A 21 20.957 20.564 18.288 1.00 0.00 C ATOM 294 C GLY A 21 21.244 19.079 18.045 1.00 0.00 C ATOM 295 O GLY A 21 20.480 18.387 17.369 1.00 0.00 O ATOM 0 H GLY A 21 19.204 21.081 17.272 1.00 0.00 H new ATOM 0 HA2 GLY A 21 21.902 21.087 18.431 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.392 20.667 19.214 1.00 0.00 H new ATOM 299 N LYS A 22 22.339 18.587 18.632 1.00 0.00 N ATOM 300 CA LYS A 22 22.763 17.189 18.671 1.00 0.00 C ATOM 301 C LYS A 22 23.402 16.863 20.025 1.00 0.00 C ATOM 302 O LYS A 22 24.371 17.506 20.417 1.00 0.00 O ATOM 303 CB LYS A 22 23.765 16.960 17.519 1.00 0.00 C ATOM 304 CG LYS A 22 23.677 15.530 16.992 1.00 0.00 C ATOM 305 CD LYS A 22 22.413 15.367 16.138 1.00 0.00 C ATOM 306 CE LYS A 22 21.966 13.916 16.217 1.00 0.00 C ATOM 307 NZ LYS A 22 20.684 13.707 15.513 1.00 0.00 N ATOM 0 H LYS A 22 22.993 19.196 19.124 1.00 0.00 H new ATOM 0 HA LYS A 22 21.904 16.530 18.548 1.00 0.00 H new ATOM 0 HB2 LYS A 22 23.561 17.662 16.711 1.00 0.00 H new ATOM 0 HB3 LYS A 22 24.778 17.161 17.868 1.00 0.00 H new ATOM 0 HG2 LYS A 22 24.561 15.297 16.398 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.658 14.827 17.824 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.624 16.027 16.498 1.00 0.00 H new ATOM 0 HD3 LYS A 22 22.615 15.646 15.104 1.00 0.00 H new ATOM 0 HE2 LYS A 22 22.731 13.274 15.781 1.00 0.00 H new ATOM 0 HE3 LYS A 22 21.861 13.622 17.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 20.407 12.707 15.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 19.949 14.302 15.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 20.792 13.964 14.511 1.00 0.00 H new ATOM 321 N CYS A 23 22.900 15.861 20.736 1.00 0.00 N ATOM 322 CA CYS A 23 23.470 15.403 21.997 1.00 0.00 C ATOM 323 C CYS A 23 24.322 14.149 21.763 1.00 0.00 C ATOM 324 O CYS A 23 23.822 13.137 21.258 1.00 0.00 O ATOM 325 CB CYS A 23 22.321 15.154 22.973 1.00 0.00 C ATOM 326 SG CYS A 23 21.845 16.558 24.013 1.00 0.00 S ATOM 0 H CYS A 23 22.074 15.336 20.449 1.00 0.00 H new ATOM 0 HA CYS A 23 24.133 16.155 22.425 1.00 0.00 H new ATOM 0 HB2 CYS A 23 21.448 14.837 22.402 1.00 0.00 H new ATOM 0 HB3 CYS A 23 22.596 14.323 23.622 1.00 0.00 H new ATOM 331 N ILE A 24 25.605 14.213 22.132 1.00 0.00 N ATOM 332 CA ILE A 24 26.556 13.097 22.050 1.00 0.00 C ATOM 333 C ILE A 24 26.976 12.743 23.477 1.00 0.00 C ATOM 334 O ILE A 24 27.812 13.418 24.085 1.00 0.00 O ATOM 335 CB ILE A 24 27.752 13.419 21.120 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.354 13.605 19.637 1.00 0.00 C ATOM 337 CG2 ILE A 24 28.778 12.268 21.158 1.00 0.00 C ATOM 338 CD1 ILE A 24 26.659 14.926 19.283 1.00 0.00 C ATOM 0 H ILE A 24 26.023 15.065 22.506 1.00 0.00 H new ATOM 0 HA ILE A 24 26.085 12.228 21.591 1.00 0.00 H new ATOM 0 HB ILE A 24 28.162 14.357 21.495 1.00 0.00 H new ATOM 0 HG12 ILE A 24 28.253 13.517 19.027 1.00 0.00 H new ATOM 0 HG13 ILE A 24 26.695 12.784 19.354 1.00 0.00 H new ATOM 0 HG21 ILE A 24 29.615 12.505 20.501 1.00 0.00 H new ATOM 0 HG22 ILE A 24 29.142 12.139 22.177 1.00 0.00 H new ATOM 0 HG23 ILE A 24 28.303 11.346 20.823 1.00 0.00 H new ATOM 0 HD11 ILE A 24 26.429 14.942 18.218 1.00 0.00 H new ATOM 0 HD12 ILE A 24 25.736 15.016 19.855 1.00 0.00 H new ATOM 0 HD13 ILE A 24 27.318 15.760 19.524 1.00 0.00 H new ATOM 350 N GLY A 25 26.352 11.693 24.009 1.00 0.00 N ATOM 351 CA GLY A 25 26.516 11.202 25.377 1.00 0.00 C ATOM 352 C GLY A 25 26.225 12.258 26.447 1.00 0.00 C ATOM 353 O GLY A 25 25.082 12.465 26.858 1.00 0.00 O ATOM 0 H GLY A 25 25.687 11.135 23.473 1.00 0.00 H new ATOM 0 HA2 GLY A 25 25.854 10.350 25.530 1.00 0.00 H new ATOM 0 HA3 GLY A 25 27.536 10.840 25.504 1.00 0.00 H new ATOM 357 N GLU A 26 27.281 12.929 26.905 1.00 0.00 N ATOM 358 CA GLU A 26 27.255 13.887 28.015 1.00 0.00 C ATOM 359 C GLU A 26 27.320 15.366 27.584 1.00 0.00 C ATOM 360 O GLU A 26 27.222 16.233 28.450 1.00 0.00 O ATOM 361 CB GLU A 26 28.391 13.565 28.993 1.00 0.00 C ATOM 362 CG GLU A 26 28.193 12.238 29.738 1.00 0.00 C ATOM 363 CD GLU A 26 27.080 12.260 30.794 1.00 0.00 C ATOM 364 OE1 GLU A 26 27.115 13.122 31.703 1.00 0.00 O ATOM 365 OE2 GLU A 26 26.206 11.360 30.775 1.00 0.00 O ATOM 0 H GLU A 26 28.211 12.818 26.501 1.00 0.00 H new ATOM 0 HA GLU A 26 26.285 13.771 28.498 1.00 0.00 H new ATOM 0 HB2 GLU A 26 29.333 13.529 28.446 1.00 0.00 H new ATOM 0 HB3 GLU A 26 28.475 14.373 29.720 1.00 0.00 H new ATOM 0 HG2 GLU A 26 27.971 11.457 29.011 1.00 0.00 H new ATOM 0 HG3 GLU A 26 29.130 11.965 30.222 1.00 0.00 H new ATOM 372 N GLU A 27 27.471 15.691 26.294 1.00 0.00 N ATOM 373 CA GLU A 27 27.636 17.080 25.823 1.00 0.00 C ATOM 374 C GLU A 27 26.862 17.388 24.523 1.00 0.00 C ATOM 375 O GLU A 27 26.629 16.513 23.682 1.00 0.00 O ATOM 376 CB GLU A 27 29.130 17.402 25.626 1.00 0.00 C ATOM 377 CG GLU A 27 30.041 17.270 26.862 1.00 0.00 C ATOM 378 CD GLU A 27 29.788 18.283 27.994 1.00 0.00 C ATOM 379 OE1 GLU A 27 29.453 19.469 27.734 1.00 0.00 O ATOM 380 OE2 GLU A 27 30.054 17.944 29.172 1.00 0.00 O ATOM 0 H GLU A 27 27.483 15.001 25.543 1.00 0.00 H new ATOM 0 HA GLU A 27 27.211 17.716 26.600 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.518 16.746 24.847 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.211 18.423 25.253 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.927 16.265 27.268 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.077 17.367 26.538 1.00 0.00 H new ATOM 387 N CYS A 28 26.489 18.660 24.354 1.00 0.00 N ATOM 388 CA CYS A 28 25.741 19.216 23.225 1.00 0.00 C ATOM 389 C CYS A 28 26.660 19.770 22.117 1.00 0.00 C ATOM 390 O CYS A 28 27.601 20.521 22.391 1.00 0.00 O ATOM 391 CB CYS A 28 24.821 20.317 23.776 1.00 0.00 C ATOM 392 SG CYS A 28 23.993 21.360 22.544 1.00 0.00 S ATOM 0 H CYS A 28 26.716 19.373 25.047 1.00 0.00 H new ATOM 0 HA CYS A 28 25.161 18.422 22.755 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.057 19.847 24.396 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.410 20.961 24.429 1.00 0.00 H new ATOM 397 N LYS A 29 26.334 19.465 20.860 1.00 0.00 N ATOM 398 CA LYS A 29 26.907 19.984 19.604 1.00 0.00 C ATOM 399 C LYS A 29 25.788 20.619 18.761 1.00 0.00 C ATOM 400 O LYS A 29 24.633 20.220 18.896 1.00 0.00 O ATOM 401 CB LYS A 29 27.527 18.808 18.823 1.00 0.00 C ATOM 402 CG LYS A 29 28.800 18.178 19.413 1.00 0.00 C ATOM 403 CD LYS A 29 30.059 19.039 19.234 1.00 0.00 C ATOM 404 CE LYS A 29 31.298 18.166 19.473 1.00 0.00 C ATOM 405 NZ LYS A 29 32.552 18.903 19.210 1.00 0.00 N ATOM 0 H LYS A 29 25.595 18.787 20.671 1.00 0.00 H new ATOM 0 HA LYS A 29 27.669 20.733 19.821 1.00 0.00 H new ATOM 0 HB2 LYS A 29 26.773 18.027 18.730 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.755 19.153 17.814 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.644 17.995 20.476 1.00 0.00 H new ATOM 0 HG3 LYS A 29 28.965 17.208 18.944 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.085 19.464 18.230 1.00 0.00 H new ATOM 0 HD3 LYS A 29 30.046 19.875 19.934 1.00 0.00 H new ATOM 0 HE2 LYS A 29 31.297 17.808 20.503 1.00 0.00 H new ATOM 0 HE3 LYS A 29 31.252 17.287 18.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 33.365 18.278 19.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 32.566 19.223 18.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 32.609 19.728 19.841 1.00 0.00 H new ATOM 419 N CYS A 30 26.111 21.537 17.846 1.00 0.00 N ATOM 420 CA CYS A 30 25.120 22.089 16.904 1.00 0.00 C ATOM 421 C CYS A 30 25.384 21.665 15.453 1.00 0.00 C ATOM 422 O CYS A 30 26.532 21.619 15.004 1.00 0.00 O ATOM 423 CB CYS A 30 25.008 23.611 17.028 1.00 0.00 C ATOM 424 SG CYS A 30 24.795 24.289 18.689 1.00 0.00 S ATOM 0 H CYS A 30 27.051 21.917 17.734 1.00 0.00 H new ATOM 0 HA CYS A 30 24.158 21.661 17.186 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.906 24.052 16.595 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.166 23.939 16.418 1.00 0.00 H new ATOM 429 N VAL A 31 24.313 21.384 14.709 1.00 0.00 N ATOM 430 CA VAL A 31 24.311 20.785 13.365 1.00 0.00 C ATOM 431 C VAL A 31 23.448 21.581 12.375 1.00 0.00 C ATOM 432 O VAL A 31 22.485 22.229 12.785 1.00 0.00 O ATOM 433 CB VAL A 31 23.853 19.309 13.400 1.00 0.00 C ATOM 434 CG1 VAL A 31 24.987 18.413 13.895 1.00 0.00 C ATOM 435 CG2 VAL A 31 22.592 19.057 14.234 1.00 0.00 C ATOM 0 H VAL A 31 23.369 21.578 15.043 1.00 0.00 H new ATOM 0 HA VAL A 31 25.342 20.820 13.014 1.00 0.00 H new ATOM 0 HB VAL A 31 23.590 19.061 12.372 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.650 17.377 13.914 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.842 18.504 13.225 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.280 18.718 14.900 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.342 17.997 14.204 1.00 0.00 H new ATOM 0 HG22 VAL A 31 22.772 19.358 15.266 1.00 0.00 H new ATOM 0 HG23 VAL A 31 21.764 19.637 13.826 1.00 0.00 H new ATOM 445 N PRO A 32 23.774 21.558 11.070 1.00 0.00 N ATOM 446 CA PRO A 32 23.056 22.305 10.041 1.00 0.00 C ATOM 447 C PRO A 32 21.672 21.723 9.707 1.00 0.00 C ATOM 448 O PRO A 32 21.396 20.533 9.901 1.00 0.00 O ATOM 449 CB PRO A 32 23.981 22.265 8.822 1.00 0.00 C ATOM 450 CG PRO A 32 24.698 20.926 8.981 1.00 0.00 C ATOM 451 CD PRO A 32 24.909 20.858 10.483 1.00 0.00 C ATOM 0 HA PRO A 32 22.839 23.317 10.382 1.00 0.00 H new ATOM 0 HB2 PRO A 32 23.421 22.315 7.888 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.681 23.100 8.819 1.00 0.00 H new ATOM 0 HG2 PRO A 32 24.095 20.094 8.615 1.00 0.00 H new ATOM 0 HG3 PRO A 32 25.641 20.901 8.435 1.00 0.00 H new ATOM 0 HD2 PRO A 32 24.952 19.824 10.826 1.00 0.00 H new ATOM 0 HD3 PRO A 32 25.850 21.328 10.768 1.00 0.00 H new ATOM 459 N TYR A 33 20.819 22.576 9.133 1.00 0.00 N ATOM 460 CA TYR A 33 19.512 22.226 8.550 1.00 0.00 C ATOM 461 C TYR A 33 19.646 21.452 7.236 1.00 0.00 C ATOM 462 O TYR A 33 20.492 21.834 6.394 1.00 0.00 O ATOM 463 CB TYR A 33 18.669 23.496 8.346 1.00 0.00 C ATOM 464 CG TYR A 33 17.960 24.007 9.587 1.00 0.00 C ATOM 465 CD1 TYR A 33 16.796 23.356 10.037 1.00 0.00 C ATOM 466 CD2 TYR A 33 18.420 25.153 10.264 1.00 0.00 C ATOM 467 CE1 TYR A 33 16.081 23.849 11.147 1.00 0.00 C ATOM 468 CE2 TYR A 33 17.715 25.644 11.383 1.00 0.00 C ATOM 469 CZ TYR A 33 16.543 24.996 11.826 1.00 0.00 C ATOM 470 OH TYR A 33 15.863 25.473 12.902 1.00 0.00 O ATOM 471 OXT TYR A 33 18.889 20.464 7.055 1.00 0.00 O ATOM 0 H TYR A 33 21.025 23.572 9.056 1.00 0.00 H new ATOM 0 HA TYR A 33 19.007 21.566 9.255 1.00 0.00 H new ATOM 0 HB2 TYR A 33 19.317 24.286 7.966 1.00 0.00 H new ATOM 0 HB3 TYR A 33 17.923 23.298 7.576 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.447 22.470 9.527 1.00 0.00 H new ATOM 0 HD2 TYR A 33 19.314 25.657 9.926 1.00 0.00 H new ATOM 0 HE1 TYR A 33 15.182 23.350 11.477 1.00 0.00 H new ATOM 0 HE2 TYR A 33 18.074 26.520 11.903 1.00 0.00 H new ATOM 0 HH TYR A 33 16.319 26.267 13.251 1.00 0.00 H new TER 481 TYR A 33