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+ -170:sc= 1.19 (180deg=1.1) USER MOD Single : A 2 SER OG : rot -31:sc= 1.28 USER MOD Single : A 6 ASN : amide:sc= -0.116 K(o=-0.12,f=-4.5!) USER MOD Single : A 13 SER OG : rot 85:sc= 0.045 USER MOD Single : A 16 SER OG : rot 75:sc= 1.3 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 29.662 17.164 29.862 1.00 0.00 N ATOM 2 CA GLY A 1 30.816 18.069 30.005 1.00 0.00 C ATOM 3 C GLY A 1 30.372 19.520 30.061 1.00 0.00 C ATOM 4 O GLY A 1 29.392 19.856 30.726 1.00 0.00 O ATOM 0 H1 GLY A 1 29.973 16.181 29.996 1.00 0.00 H new ATOM 0 H2 GLY A 1 28.945 17.401 30.577 1.00 0.00 H new ATOM 0 H3 GLY A 1 29.252 17.271 28.912 1.00 0.00 H new ATOM 0 HA2 GLY A 1 31.367 17.819 30.912 1.00 0.00 H new ATOM 0 HA3 GLY A 1 31.499 17.927 29.167 1.00 0.00 H new ATOM 10 N SER A 2 31.086 20.383 29.335 1.00 0.00 N ATOM 11 CA SER A 2 30.863 21.831 29.213 1.00 0.00 C ATOM 12 C SER A 2 29.515 22.246 28.603 1.00 0.00 C ATOM 13 O SER A 2 29.043 23.350 28.874 1.00 0.00 O ATOM 14 CB SER A 2 31.987 22.431 28.351 1.00 0.00 C ATOM 15 OG SER A 2 31.845 22.113 26.969 1.00 0.00 O ATOM 0 H SER A 2 31.885 20.074 28.782 1.00 0.00 H new ATOM 0 HA SER A 2 30.857 22.211 30.235 1.00 0.00 H new ATOM 0 HB2 SER A 2 31.994 23.514 28.472 1.00 0.00 H new ATOM 0 HB3 SER A 2 32.949 22.064 28.708 1.00 0.00 H new ATOM 0 HG SER A 2 31.419 21.235 26.877 1.00 0.00 H new ATOM 21 N ALA A 3 28.904 21.394 27.773 1.00 0.00 N ATOM 22 CA ALA A 3 27.729 21.718 26.962 1.00 0.00 C ATOM 23 C ALA A 3 26.495 20.840 27.216 1.00 0.00 C ATOM 24 O ALA A 3 25.386 21.253 26.880 1.00 0.00 O ATOM 25 CB ALA A 3 28.153 21.727 25.488 1.00 0.00 C ATOM 0 H ALA A 3 29.223 20.434 27.644 1.00 0.00 H new ATOM 0 HA ALA A 3 27.383 22.706 27.265 1.00 0.00 H new ATOM 0 HB1 ALA A 3 27.292 21.966 24.863 1.00 0.00 H new ATOM 0 HB2 ALA A 3 28.930 22.476 25.338 1.00 0.00 H new ATOM 0 HB3 ALA A 3 28.538 20.745 25.214 1.00 0.00 H new ATOM 31 N PHE A 4 26.690 19.689 27.859 1.00 0.00 N ATOM 32 CA PHE A 4 25.687 18.783 28.442 1.00 0.00 C ATOM 33 C PHE A 4 24.746 18.049 27.459 1.00 0.00 C ATOM 34 O PHE A 4 24.075 18.652 26.619 1.00 0.00 O ATOM 35 CB PHE A 4 24.914 19.539 29.535 1.00 0.00 C ATOM 36 CG PHE A 4 24.131 18.655 30.480 1.00 0.00 C ATOM 37 CD1 PHE A 4 22.887 18.120 30.093 1.00 0.00 C ATOM 38 CD2 PHE A 4 24.648 18.371 31.757 1.00 0.00 C ATOM 39 CE1 PHE A 4 22.175 17.289 30.973 1.00 0.00 C ATOM 40 CE2 PHE A 4 23.921 17.561 32.643 1.00 0.00 C ATOM 41 CZ PHE A 4 22.683 17.027 32.253 1.00 0.00 C ATOM 0 H PHE A 4 27.635 19.331 28.000 1.00 0.00 H new ATOM 0 HA PHE A 4 26.252 17.952 28.864 1.00 0.00 H new ATOM 0 HB2 PHE A 4 25.620 20.133 30.115 1.00 0.00 H new ATOM 0 HB3 PHE A 4 24.226 20.237 29.058 1.00 0.00 H new ATOM 0 HD1 PHE A 4 22.480 18.349 29.119 1.00 0.00 H new ATOM 0 HD2 PHE A 4 25.604 18.776 32.055 1.00 0.00 H new ATOM 0 HE1 PHE A 4 21.237 16.852 30.664 1.00 0.00 H new ATOM 0 HE2 PHE A 4 24.315 17.348 33.626 1.00 0.00 H new ATOM 0 HZ PHE A 4 22.120 16.413 32.941 1.00 0.00 H new ATOM 51 N CYS A 5 24.620 16.727 27.610 1.00 0.00 N ATOM 52 CA CYS A 5 23.720 15.884 26.815 1.00 0.00 C ATOM 53 C CYS A 5 22.251 15.971 27.275 1.00 0.00 C ATOM 54 O CYS A 5 21.782 15.240 28.154 1.00 0.00 O ATOM 55 CB CYS A 5 24.203 14.441 26.859 1.00 0.00 C ATOM 56 SG CYS A 5 23.333 13.282 25.769 1.00 0.00 S ATOM 0 H CYS A 5 25.152 16.201 28.303 1.00 0.00 H new ATOM 0 HA CYS A 5 23.746 16.257 25.791 1.00 0.00 H new ATOM 0 HB2 CYS A 5 25.262 14.425 26.603 1.00 0.00 H new ATOM 0 HB3 CYS A 5 24.117 14.080 27.884 1.00 0.00 H new ATOM 61 N ASN A 6 21.512 16.861 26.624 1.00 0.00 N ATOM 62 CA ASN A 6 20.048 16.872 26.586 1.00 0.00 C ATOM 63 C ASN A 6 19.573 17.511 25.273 1.00 0.00 C ATOM 64 O ASN A 6 19.738 18.717 25.084 1.00 0.00 O ATOM 65 CB ASN A 6 19.495 17.629 27.810 1.00 0.00 C ATOM 66 CG ASN A 6 17.976 17.689 27.857 1.00 0.00 C ATOM 67 OD1 ASN A 6 17.265 17.195 26.992 1.00 0.00 O ATOM 68 ND2 ASN A 6 17.432 18.317 28.866 1.00 0.00 N ATOM 0 H ASN A 6 21.927 17.623 26.088 1.00 0.00 H new ATOM 0 HA ASN A 6 19.671 15.850 26.626 1.00 0.00 H new ATOM 0 HB2 ASN A 6 19.859 17.148 28.718 1.00 0.00 H new ATOM 0 HB3 ASN A 6 19.890 18.645 27.807 1.00 0.00 H new ATOM 0 HD21 ASN A 6 16.417 18.394 28.931 1.00 0.00 H new ATOM 0 HD22 ASN A 6 18.022 18.730 29.588 1.00 0.00 H new ATOM 75 N LEU A 7 18.965 16.724 24.380 1.00 0.00 N ATOM 76 CA LEU A 7 18.408 17.201 23.107 1.00 0.00 C ATOM 77 C LEU A 7 17.453 18.392 23.288 1.00 0.00 C ATOM 78 O LEU A 7 17.554 19.354 22.536 1.00 0.00 O ATOM 79 CB LEU A 7 17.690 16.024 22.420 1.00 0.00 C ATOM 80 CG LEU A 7 17.147 16.327 21.008 1.00 0.00 C ATOM 81 CD1 LEU A 7 18.272 16.587 20.006 1.00 0.00 C ATOM 82 CD2 LEU A 7 16.333 15.134 20.507 1.00 0.00 C ATOM 0 H LEU A 7 18.843 15.721 24.522 1.00 0.00 H new ATOM 0 HA LEU A 7 19.226 17.564 22.485 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.382 15.184 22.355 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.861 15.705 23.051 1.00 0.00 H new ATOM 0 HG LEU A 7 16.530 17.223 21.083 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.845 16.796 19.025 1.00 0.00 H new ATOM 0 HD12 LEU A 7 18.861 17.443 20.335 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.913 15.708 19.943 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.949 15.348 19.509 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.969 14.250 20.469 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.499 14.952 21.185 1.00 0.00 H new ATOM 94 N ALA A 8 16.593 18.382 24.312 1.00 0.00 N ATOM 95 CA ALA A 8 15.604 19.436 24.540 1.00 0.00 C ATOM 96 C ALA A 8 16.244 20.794 24.889 1.00 0.00 C ATOM 97 O ALA A 8 15.798 21.835 24.398 1.00 0.00 O ATOM 98 CB ALA A 8 14.661 18.963 25.648 1.00 0.00 C ATOM 0 H ALA A 8 16.565 17.637 25.009 1.00 0.00 H new ATOM 0 HA ALA A 8 15.052 19.609 23.616 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.911 19.731 25.840 1.00 0.00 H new ATOM 0 HB2 ALA A 8 14.167 18.043 25.337 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.232 18.778 26.558 1.00 0.00 H new ATOM 104 N ARG A 9 17.318 20.792 25.692 1.00 0.00 N ATOM 105 CA ARG A 9 18.124 21.955 26.036 1.00 0.00 C ATOM 106 C ARG A 9 18.964 22.427 24.842 1.00 0.00 C ATOM 107 O ARG A 9 19.022 23.618 24.534 1.00 0.00 O ATOM 108 CB ARG A 9 18.991 21.505 27.225 1.00 0.00 C ATOM 109 CG ARG A 9 19.582 22.708 27.937 1.00 0.00 C ATOM 110 CD ARG A 9 20.473 22.320 29.127 1.00 0.00 C ATOM 111 NE ARG A 9 21.189 23.500 29.641 1.00 0.00 N ATOM 112 CZ ARG A 9 22.239 23.529 30.440 1.00 0.00 C ATOM 113 NH1 ARG A 9 22.743 22.477 31.023 1.00 0.00 N ATOM 114 NH2 ARG A 9 22.797 24.678 30.658 1.00 0.00 N ATOM 0 H ARG A 9 17.657 19.938 26.135 1.00 0.00 H new ATOM 0 HA ARG A 9 17.511 22.816 26.302 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.389 20.922 27.922 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.791 20.854 26.873 1.00 0.00 H new ATOM 0 HG2 ARG A 9 20.167 23.293 27.227 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.774 23.349 28.289 1.00 0.00 H new ATOM 0 HD2 ARG A 9 19.863 21.884 29.918 1.00 0.00 H new ATOM 0 HD3 ARG A 9 21.189 21.558 28.820 1.00 0.00 H new ATOM 0 HE ARG A 9 20.829 24.407 29.343 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.323 21.560 30.872 1.00 0.00 H new ATOM 0 HH12 ARG A 9 23.558 22.571 31.629 1.00 0.00 H new ATOM 0 HH21 ARG A 9 22.422 25.519 30.218 1.00 0.00 H new ATOM 0 HH22 ARG A 9 23.611 24.742 31.270 1.00 0.00 H new ATOM 128 N CYS A 10 19.560 21.467 24.140 1.00 0.00 N ATOM 129 CA CYS A 10 20.469 21.653 23.022 1.00 0.00 C ATOM 130 C CYS A 10 19.759 22.217 21.796 1.00 0.00 C ATOM 131 O CYS A 10 20.294 23.104 21.149 1.00 0.00 O ATOM 132 CB CYS A 10 21.103 20.298 22.697 1.00 0.00 C ATOM 133 SG CYS A 10 22.504 20.363 21.560 1.00 0.00 S ATOM 0 H CYS A 10 19.410 20.481 24.352 1.00 0.00 H new ATOM 0 HA CYS A 10 21.233 22.379 23.300 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.431 19.835 23.628 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.338 19.649 22.270 1.00 0.00 H new ATOM 138 N GLU A 11 18.540 21.766 21.495 1.00 0.00 N ATOM 139 CA GLU A 11 17.767 22.273 20.358 1.00 0.00 C ATOM 140 C GLU A 11 17.492 23.779 20.466 1.00 0.00 C ATOM 141 O GLU A 11 17.701 24.504 19.493 1.00 0.00 O ATOM 142 CB GLU A 11 16.457 21.487 20.215 1.00 0.00 C ATOM 143 CG GLU A 11 16.683 20.164 19.467 1.00 0.00 C ATOM 144 CD GLU A 11 16.683 20.342 17.945 1.00 0.00 C ATOM 145 OE1 GLU A 11 17.431 21.207 17.437 1.00 0.00 O ATOM 146 OE2 GLU A 11 15.929 19.616 17.249 1.00 0.00 O ATOM 0 H GLU A 11 18.061 21.041 22.030 1.00 0.00 H new ATOM 0 HA GLU A 11 18.369 22.126 19.461 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.042 21.284 21.202 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.724 22.090 19.679 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.634 19.732 19.779 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.904 19.455 19.746 1.00 0.00 H new ATOM 153 N LEU A 12 17.102 24.269 21.649 1.00 0.00 N ATOM 154 CA LEU A 12 16.867 25.698 21.904 1.00 0.00 C ATOM 155 C LEU A 12 18.179 26.501 22.008 1.00 0.00 C ATOM 156 O LEU A 12 18.247 27.647 21.550 1.00 0.00 O ATOM 157 CB LEU A 12 16.007 25.850 23.175 1.00 0.00 C ATOM 158 CG LEU A 12 14.492 25.859 22.907 1.00 0.00 C ATOM 159 CD1 LEU A 12 13.976 24.568 22.266 1.00 0.00 C ATOM 160 CD2 LEU A 12 13.746 26.086 24.221 1.00 0.00 C ATOM 0 H LEU A 12 16.939 23.680 22.465 1.00 0.00 H new ATOM 0 HA LEU A 12 16.330 26.116 21.053 1.00 0.00 H new ATOM 0 HB2 LEU A 12 16.240 25.034 23.859 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.282 26.776 23.679 1.00 0.00 H new ATOM 0 HG LEU A 12 14.308 26.666 22.198 1.00 0.00 H new ATOM 0 HD11 LEU A 12 12.901 24.646 22.106 1.00 0.00 H new ATOM 0 HD12 LEU A 12 14.475 24.412 21.309 1.00 0.00 H new ATOM 0 HD13 LEU A 12 14.185 23.726 22.926 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.672 26.093 24.033 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.987 25.285 24.919 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.046 27.043 24.649 1.00 0.00 H new ATOM 172 N SER A 13 19.243 25.897 22.543 1.00 0.00 N ATOM 173 CA SER A 13 20.580 26.502 22.551 1.00 0.00 C ATOM 174 C SER A 13 21.144 26.656 21.138 1.00 0.00 C ATOM 175 O SER A 13 21.591 27.745 20.784 1.00 0.00 O ATOM 176 CB SER A 13 21.545 25.671 23.399 1.00 0.00 C ATOM 177 OG SER A 13 21.276 25.841 24.781 1.00 0.00 O ATOM 0 H SER A 13 19.204 24.977 22.982 1.00 0.00 H new ATOM 0 HA SER A 13 20.477 27.496 22.987 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.455 24.618 23.133 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.572 25.967 23.185 1.00 0.00 H new ATOM 0 HG SER A 13 20.563 25.226 25.054 1.00 0.00 H new ATOM 183 N CYS A 14 21.072 25.616 20.300 1.00 0.00 N ATOM 184 CA CYS A 14 21.543 25.693 18.906 1.00 0.00 C ATOM 185 C CYS A 14 20.634 26.570 18.021 1.00 0.00 C ATOM 186 O CYS A 14 21.148 27.346 17.209 1.00 0.00 O ATOM 187 CB CYS A 14 21.743 24.292 18.330 1.00 0.00 C ATOM 188 SG CYS A 14 22.901 23.260 19.275 1.00 0.00 S ATOM 0 H CYS A 14 20.691 24.706 20.561 1.00 0.00 H new ATOM 0 HA CYS A 14 22.512 26.192 18.912 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.778 23.788 18.285 1.00 0.00 H new ATOM 0 HB3 CYS A 14 22.105 24.380 17.305 1.00 0.00 H new ATOM 193 N ARG A 15 19.308 26.580 18.255 1.00 0.00 N ATOM 194 CA ARG A 15 18.372 27.555 17.652 1.00 0.00 C ATOM 195 C ARG A 15 18.813 28.994 17.937 1.00 0.00 C ATOM 196 O ARG A 15 18.689 29.859 17.071 1.00 0.00 O ATOM 197 CB ARG A 15 16.950 27.292 18.192 1.00 0.00 C ATOM 198 CG ARG A 15 15.882 28.279 17.691 1.00 0.00 C ATOM 199 CD ARG A 15 14.519 28.069 18.367 1.00 0.00 C ATOM 200 NE ARG A 15 13.879 26.793 17.999 1.00 0.00 N ATOM 201 CZ ARG A 15 12.874 26.217 18.638 1.00 0.00 C ATOM 202 NH1 ARG A 15 12.335 26.706 19.716 1.00 0.00 N ATOM 203 NH2 ARG A 15 12.365 25.099 18.222 1.00 0.00 N ATOM 0 H ARG A 15 18.851 25.908 18.871 1.00 0.00 H new ATOM 0 HA ARG A 15 18.373 27.428 16.569 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.651 26.281 17.914 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.977 27.328 19.281 1.00 0.00 H new ATOM 0 HG2 ARG A 15 16.221 29.299 17.874 1.00 0.00 H new ATOM 0 HG3 ARG A 15 15.769 28.169 16.612 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.648 28.105 19.449 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.856 28.891 18.098 1.00 0.00 H new ATOM 0 HE ARG A 15 14.244 26.311 17.178 1.00 0.00 H new ATOM 0 HH11 ARG A 15 12.686 27.578 20.111 1.00 0.00 H new ATOM 0 HH12 ARG A 15 11.561 26.217 20.166 1.00 0.00 H new ATOM 0 HH21 ARG A 15 12.739 24.647 17.388 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.590 24.671 18.729 1.00 0.00 H new ATOM 217 N SER A 16 19.399 29.227 19.113 1.00 0.00 N ATOM 218 CA SER A 16 19.952 30.522 19.531 1.00 0.00 C ATOM 219 C SER A 16 21.324 30.861 18.911 1.00 0.00 C ATOM 220 O SER A 16 21.848 31.941 19.177 1.00 0.00 O ATOM 221 CB SER A 16 19.979 30.637 21.063 1.00 0.00 C ATOM 222 OG SER A 16 18.708 30.332 21.634 1.00 0.00 O ATOM 0 H SER A 16 19.506 28.502 19.822 1.00 0.00 H new ATOM 0 HA SER A 16 19.272 31.275 19.132 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.732 29.960 21.466 1.00 0.00 H new ATOM 0 HB3 SER A 16 20.274 31.647 21.348 1.00 0.00 H new ATOM 0 HG SER A 16 18.563 29.363 21.610 1.00 0.00 H new ATOM 228 N LEU A 17 21.896 29.998 18.058 1.00 0.00 N ATOM 229 CA LEU A 17 23.028 30.309 17.160 1.00 0.00 C ATOM 230 C LEU A 17 22.631 30.204 15.663 1.00 0.00 C ATOM 231 O LEU A 17 23.437 30.500 14.774 1.00 0.00 O ATOM 232 CB LEU A 17 24.255 29.414 17.457 1.00 0.00 C ATOM 233 CG LEU A 17 24.450 28.856 18.876 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.578 27.823 18.882 1.00 0.00 C ATOM 235 CD2 LEU A 17 24.809 29.932 19.898 1.00 0.00 C ATOM 0 H LEU A 17 21.577 29.033 17.968 1.00 0.00 H new ATOM 0 HA LEU A 17 23.305 31.344 17.359 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.216 28.566 16.773 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.148 29.986 17.204 1.00 0.00 H new ATOM 0 HG LEU A 17 23.495 28.413 19.158 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.709 27.433 19.891 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.326 27.005 18.207 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.504 28.294 18.552 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.933 29.475 20.880 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.739 30.418 19.604 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.011 30.673 19.942 1.00 0.00 H new ATOM 247 N GLY A 18 21.391 29.784 15.378 1.00 0.00 N ATOM 248 CA GLY A 18 20.800 29.700 14.033 1.00 0.00 C ATOM 249 C GLY A 18 20.878 28.332 13.337 1.00 0.00 C ATOM 250 O GLY A 18 20.762 28.288 12.110 1.00 0.00 O ATOM 0 H GLY A 18 20.745 29.481 16.107 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.751 29.989 14.102 1.00 0.00 H new ATOM 0 HA3 GLY A 18 21.292 30.436 13.397 1.00 0.00 H new ATOM 254 N LEU A 19 21.100 27.237 14.080 1.00 0.00 N ATOM 255 CA LEU A 19 21.214 25.866 13.562 1.00 0.00 C ATOM 256 C LEU A 19 20.600 24.810 14.513 1.00 0.00 C ATOM 257 O LEU A 19 19.942 25.147 15.494 1.00 0.00 O ATOM 258 CB LEU A 19 22.681 25.569 13.178 1.00 0.00 C ATOM 259 CG LEU A 19 23.690 25.408 14.325 1.00 0.00 C ATOM 260 CD1 LEU A 19 25.020 24.883 13.776 1.00 0.00 C ATOM 261 CD2 LEU A 19 24.009 26.694 15.071 1.00 0.00 C ATOM 0 H LEU A 19 21.209 27.284 15.093 1.00 0.00 H new ATOM 0 HA LEU A 19 20.614 25.792 12.655 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.696 24.655 12.585 1.00 0.00 H new ATOM 0 HB3 LEU A 19 23.030 26.374 12.532 1.00 0.00 H new ATOM 0 HG LEU A 19 23.212 24.719 15.022 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.732 24.771 14.594 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.860 23.916 13.298 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.415 25.588 13.045 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.729 26.486 15.863 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.432 27.421 14.378 1.00 0.00 H new ATOM 0 HD23 LEU A 19 23.095 27.097 15.508 1.00 0.00 H new ATOM 273 N LEU A 20 20.796 23.524 14.213 1.00 0.00 N ATOM 274 CA LEU A 20 20.105 22.389 14.837 1.00 0.00 C ATOM 275 C LEU A 20 20.911 21.801 16.014 1.00 0.00 C ATOM 276 O LEU A 20 22.140 21.863 16.001 1.00 0.00 O ATOM 277 CB LEU A 20 19.875 21.364 13.714 1.00 0.00 C ATOM 278 CG LEU A 20 18.969 20.174 14.059 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.510 20.617 14.142 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.078 19.103 12.974 1.00 0.00 C ATOM 0 H LEU A 20 21.466 23.232 13.502 1.00 0.00 H new ATOM 0 HA LEU A 20 19.157 22.697 15.278 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.446 21.884 12.858 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.844 20.977 13.399 1.00 0.00 H new ATOM 0 HG LEU A 20 19.290 19.775 15.021 1.00 0.00 H new ATOM 0 HD11 LEU A 20 16.883 19.760 14.387 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.404 21.378 14.916 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.200 21.030 13.182 1.00 0.00 H new ATOM 0 HD21 LEU A 20 18.432 18.262 13.227 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.770 19.523 12.016 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.110 18.759 12.904 1.00 0.00 H new ATOM 292 N GLY A 21 20.252 21.217 17.023 1.00 0.00 N ATOM 293 CA GLY A 21 20.912 20.571 18.168 1.00 0.00 C ATOM 294 C GLY A 21 20.867 19.040 18.147 1.00 0.00 C ATOM 295 O GLY A 21 19.848 18.454 17.769 1.00 0.00 O ATOM 0 H GLY A 21 19.234 21.179 17.069 1.00 0.00 H new ATOM 0 HA2 GLY A 21 21.954 20.891 18.198 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.444 20.923 19.087 1.00 0.00 H new ATOM 299 N LYS A 22 21.964 18.407 18.597 1.00 0.00 N ATOM 300 CA LYS A 22 22.130 16.967 18.887 1.00 0.00 C ATOM 301 C LYS A 22 23.015 16.752 20.125 1.00 0.00 C ATOM 302 O LYS A 22 23.787 17.633 20.504 1.00 0.00 O ATOM 303 CB LYS A 22 22.779 16.247 17.684 1.00 0.00 C ATOM 304 CG LYS A 22 21.941 16.226 16.399 1.00 0.00 C ATOM 305 CD LYS A 22 20.609 15.482 16.548 1.00 0.00 C ATOM 306 CE LYS A 22 19.878 15.488 15.205 1.00 0.00 C ATOM 307 NZ LYS A 22 18.457 15.105 15.372 1.00 0.00 N ATOM 0 H LYS A 22 22.823 18.924 18.782 1.00 0.00 H new ATOM 0 HA LYS A 22 21.139 16.554 19.077 1.00 0.00 H new ATOM 0 HB2 LYS A 22 23.734 16.726 17.467 1.00 0.00 H new ATOM 0 HB3 LYS A 22 22.997 15.219 17.972 1.00 0.00 H new ATOM 0 HG2 LYS A 22 21.742 17.252 16.088 1.00 0.00 H new ATOM 0 HG3 LYS A 22 22.522 15.759 15.604 1.00 0.00 H new ATOM 0 HD2 LYS A 22 20.785 14.457 16.875 1.00 0.00 H new ATOM 0 HD3 LYS A 22 19.995 15.959 17.312 1.00 0.00 H new ATOM 0 HE2 LYS A 22 19.941 16.480 14.757 1.00 0.00 H new ATOM 0 HE3 LYS A 22 20.366 14.797 14.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.983 15.117 14.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 18.400 14.149 15.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 17.988 15.780 16.009 1.00 0.00 H new ATOM 321 N CYS A 23 22.945 15.571 20.736 1.00 0.00 N ATOM 322 CA CYS A 23 23.917 15.132 21.743 1.00 0.00 C ATOM 323 C CYS A 23 24.998 14.226 21.123 1.00 0.00 C ATOM 324 O CYS A 23 24.678 13.319 20.353 1.00 0.00 O ATOM 325 CB CYS A 23 23.198 14.460 22.923 1.00 0.00 C ATOM 326 SG CYS A 23 24.298 13.488 23.994 1.00 0.00 S ATOM 0 H CYS A 23 22.212 14.887 20.548 1.00 0.00 H new ATOM 0 HA CYS A 23 24.435 16.009 22.131 1.00 0.00 H new ATOM 0 HB2 CYS A 23 22.708 15.227 23.522 1.00 0.00 H new ATOM 0 HB3 CYS A 23 22.414 13.809 22.536 1.00 0.00 H new ATOM 331 N ILE A 24 26.262 14.420 21.512 1.00 0.00 N ATOM 332 CA ILE A 24 27.389 13.522 21.221 1.00 0.00 C ATOM 333 C ILE A 24 28.087 13.160 22.538 1.00 0.00 C ATOM 334 O ILE A 24 28.631 14.032 23.219 1.00 0.00 O ATOM 335 CB ILE A 24 28.348 14.149 20.179 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.585 14.453 18.864 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.540 13.211 19.918 1.00 0.00 C ATOM 338 CD1 ILE A 24 28.437 15.043 17.734 1.00 0.00 C ATOM 0 H ILE A 24 26.541 15.235 22.058 1.00 0.00 H new ATOM 0 HA ILE A 24 27.025 12.600 20.767 1.00 0.00 H new ATOM 0 HB ILE A 24 28.735 15.088 20.575 1.00 0.00 H new ATOM 0 HG12 ILE A 24 27.127 13.531 18.508 1.00 0.00 H new ATOM 0 HG13 ILE A 24 26.774 15.147 19.086 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.206 13.664 19.184 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.084 13.046 20.848 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.176 12.257 19.537 1.00 0.00 H new ATOM 0 HD11 ILE A 24 27.810 15.219 16.860 1.00 0.00 H new ATOM 0 HD12 ILE A 24 28.875 15.986 18.063 1.00 0.00 H new ATOM 0 HD13 ILE A 24 29.233 14.344 17.475 1.00 0.00 H new ATOM 350 N GLY A 25 28.057 11.874 22.902 1.00 0.00 N ATOM 351 CA GLY A 25 28.592 11.342 24.158 1.00 0.00 C ATOM 352 C GLY A 25 27.879 11.915 25.387 1.00 0.00 C ATOM 353 O GLY A 25 26.805 11.448 25.771 1.00 0.00 O ATOM 0 H GLY A 25 27.646 11.152 22.311 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.496 10.256 24.159 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.656 11.568 24.221 1.00 0.00 H new ATOM 357 N GLU A 26 28.476 12.948 25.980 1.00 0.00 N ATOM 358 CA GLU A 26 27.968 13.686 27.152 1.00 0.00 C ATOM 359 C GLU A 26 27.851 15.212 26.921 1.00 0.00 C ATOM 360 O GLU A 26 27.786 15.994 27.872 1.00 0.00 O ATOM 361 CB GLU A 26 28.734 13.312 28.428 1.00 0.00 C ATOM 362 CG GLU A 26 30.212 13.651 28.295 1.00 0.00 C ATOM 363 CD GLU A 26 30.951 13.531 29.627 1.00 0.00 C ATOM 364 OE1 GLU A 26 30.958 14.537 30.382 1.00 0.00 O ATOM 365 OE2 GLU A 26 31.557 12.471 29.918 1.00 0.00 O ATOM 0 H GLU A 26 29.367 13.315 25.647 1.00 0.00 H new ATOM 0 HA GLU A 26 26.938 13.362 27.302 1.00 0.00 H new ATOM 0 HB2 GLU A 26 28.310 13.844 29.280 1.00 0.00 H new ATOM 0 HB3 GLU A 26 28.618 12.247 28.627 1.00 0.00 H new ATOM 0 HG2 GLU A 26 30.672 12.985 27.564 1.00 0.00 H new ATOM 0 HG3 GLU A 26 30.318 14.666 27.912 1.00 0.00 H new ATOM 372 N GLU A 27 27.829 15.650 25.657 1.00 0.00 N ATOM 373 CA GLU A 27 27.833 17.062 25.247 1.00 0.00 C ATOM 374 C GLU A 27 26.725 17.393 24.237 1.00 0.00 C ATOM 375 O GLU A 27 26.426 16.605 23.343 1.00 0.00 O ATOM 376 CB GLU A 27 29.196 17.422 24.619 1.00 0.00 C ATOM 377 CG GLU A 27 30.372 17.447 25.604 1.00 0.00 C ATOM 378 CD GLU A 27 30.299 18.665 26.524 1.00 0.00 C ATOM 379 OE1 GLU A 27 29.449 18.678 27.444 1.00 0.00 O ATOM 380 OE2 GLU A 27 31.095 19.623 26.355 1.00 0.00 O ATOM 0 H GLU A 27 27.807 15.010 24.863 1.00 0.00 H new ATOM 0 HA GLU A 27 27.651 17.648 26.148 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.417 16.704 23.829 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.115 18.401 24.147 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.368 16.536 26.202 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.312 17.461 25.052 1.00 0.00 H new ATOM 387 N CYS A 28 26.167 18.603 24.323 1.00 0.00 N ATOM 388 CA CYS A 28 25.415 19.219 23.229 1.00 0.00 C ATOM 389 C CYS A 28 26.382 19.711 22.145 1.00 0.00 C ATOM 390 O CYS A 28 27.298 20.483 22.444 1.00 0.00 O ATOM 391 CB CYS A 28 24.590 20.388 23.783 1.00 0.00 C ATOM 392 SG CYS A 28 23.855 21.507 22.557 1.00 0.00 S ATOM 0 H CYS A 28 26.225 19.185 25.158 1.00 0.00 H new ATOM 0 HA CYS A 28 24.743 18.486 22.784 1.00 0.00 H new ATOM 0 HB2 CYS A 28 23.788 19.979 24.397 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.229 20.975 24.442 1.00 0.00 H new ATOM 397 N LYS A 29 26.152 19.327 20.887 1.00 0.00 N ATOM 398 CA LYS A 29 26.898 19.787 19.710 1.00 0.00 C ATOM 399 C LYS A 29 25.899 20.236 18.637 1.00 0.00 C ATOM 400 O LYS A 29 24.917 19.540 18.373 1.00 0.00 O ATOM 401 CB LYS A 29 27.817 18.657 19.208 1.00 0.00 C ATOM 402 CG LYS A 29 28.999 18.323 20.145 1.00 0.00 C ATOM 403 CD LYS A 29 30.144 19.351 20.181 1.00 0.00 C ATOM 404 CE LYS A 29 30.913 19.395 18.850 1.00 0.00 C ATOM 405 NZ LYS A 29 32.156 20.198 18.941 1.00 0.00 N ATOM 0 H LYS A 29 25.415 18.663 20.650 1.00 0.00 H new ATOM 0 HA LYS A 29 27.533 20.637 19.962 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.219 17.757 19.065 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.213 18.936 18.231 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.612 18.204 21.157 1.00 0.00 H new ATOM 0 HG3 LYS A 29 29.412 17.359 19.847 1.00 0.00 H new ATOM 0 HD2 LYS A 29 29.739 20.339 20.400 1.00 0.00 H new ATOM 0 HD3 LYS A 29 30.831 19.102 20.990 1.00 0.00 H new ATOM 0 HE2 LYS A 29 31.162 18.379 18.544 1.00 0.00 H new ATOM 0 HE3 LYS A 29 30.270 19.813 18.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 32.638 20.197 18.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 31.919 21.175 19.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 32.784 19.786 19.660 1.00 0.00 H new ATOM 419 N CYS A 30 26.122 21.408 18.043 1.00 0.00 N ATOM 420 CA CYS A 30 25.203 21.960 17.044 1.00 0.00 C ATOM 421 C CYS A 30 25.614 21.569 15.618 1.00 0.00 C ATOM 422 O CYS A 30 26.802 21.569 15.280 1.00 0.00 O ATOM 423 CB CYS A 30 25.049 23.475 17.214 1.00 0.00 C ATOM 424 SG CYS A 30 24.717 24.076 18.887 1.00 0.00 S ATOM 0 H CYS A 30 26.933 21.996 18.236 1.00 0.00 H new ATOM 0 HA CYS A 30 24.221 21.518 17.213 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.962 23.952 16.856 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.239 23.809 16.566 1.00 0.00 H new ATOM 429 N VAL A 31 24.632 21.243 14.782 1.00 0.00 N ATOM 430 CA VAL A 31 24.793 20.618 13.462 1.00 0.00 C ATOM 431 C VAL A 31 24.057 21.421 12.380 1.00 0.00 C ATOM 432 O VAL A 31 23.093 22.125 12.696 1.00 0.00 O ATOM 433 CB VAL A 31 24.338 19.138 13.477 1.00 0.00 C ATOM 434 CG1 VAL A 31 25.411 18.236 14.087 1.00 0.00 C ATOM 435 CG2 VAL A 31 23.033 18.880 14.234 1.00 0.00 C ATOM 0 H VAL A 31 23.653 21.414 15.013 1.00 0.00 H new ATOM 0 HA VAL A 31 25.855 20.627 13.217 1.00 0.00 H new ATOM 0 HB VAL A 31 24.168 18.904 12.426 1.00 0.00 H new ATOM 0 HG11 VAL A 31 25.063 17.203 14.084 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.327 18.312 13.501 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.610 18.549 15.112 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.792 17.818 14.192 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.149 19.185 15.274 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.227 19.453 13.776 1.00 0.00 H new ATOM 445 N PRO A 32 24.514 21.362 11.114 1.00 0.00 N ATOM 446 CA PRO A 32 23.934 22.127 10.018 1.00 0.00 C ATOM 447 C PRO A 32 22.483 21.735 9.739 1.00 0.00 C ATOM 448 O PRO A 32 22.048 20.614 10.020 1.00 0.00 O ATOM 449 CB PRO A 32 24.822 21.835 8.799 1.00 0.00 C ATOM 450 CG PRO A 32 25.420 20.466 9.104 1.00 0.00 C ATOM 451 CD PRO A 32 25.584 20.515 10.612 1.00 0.00 C ATOM 0 HA PRO A 32 23.905 23.189 10.263 1.00 0.00 H new ATOM 0 HB2 PRO A 32 24.242 21.822 7.876 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.597 22.592 8.678 1.00 0.00 H new ATOM 0 HG2 PRO A 32 24.761 19.656 8.792 1.00 0.00 H new ATOM 0 HG3 PRO A 32 26.372 20.316 8.596 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.522 19.515 11.042 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.559 20.919 10.884 1.00 0.00 H new ATOM 459 N TYR A 33 21.770 22.650 9.087 1.00 0.00 N ATOM 460 CA TYR A 33 20.539 22.370 8.343 1.00 0.00 C ATOM 461 C TYR A 33 20.883 21.723 6.996 1.00 0.00 C ATOM 462 O TYR A 33 21.373 22.439 6.092 1.00 0.00 O ATOM 463 CB TYR A 33 19.720 23.667 8.173 1.00 0.00 C ATOM 464 CG TYR A 33 19.160 24.349 9.417 1.00 0.00 C ATOM 465 CD1 TYR A 33 18.800 23.625 10.574 1.00 0.00 C ATOM 466 CD2 TYR A 33 18.934 25.738 9.378 1.00 0.00 C ATOM 467 CE1 TYR A 33 18.227 24.291 11.680 1.00 0.00 C ATOM 468 CE2 TYR A 33 18.365 26.408 10.478 1.00 0.00 C ATOM 469 CZ TYR A 33 18.011 25.684 11.633 1.00 0.00 C ATOM 470 OH TYR A 33 17.440 26.332 12.681 1.00 0.00 O ATOM 471 OXT TYR A 33 20.673 20.495 6.863 1.00 0.00 O ATOM 0 H TYR A 33 22.037 23.634 9.059 1.00 0.00 H new ATOM 0 HA TYR A 33 19.922 21.665 8.899 1.00 0.00 H new ATOM 0 HB2 TYR A 33 20.350 24.390 7.655 1.00 0.00 H new ATOM 0 HB3 TYR A 33 18.882 23.444 7.513 1.00 0.00 H new ATOM 0 HD1 TYR A 33 18.963 22.558 10.614 1.00 0.00 H new ATOM 0 HD2 TYR A 33 19.200 26.297 8.493 1.00 0.00 H new ATOM 0 HE1 TYR A 33 17.954 23.733 12.563 1.00 0.00 H new ATOM 0 HE2 TYR A 33 18.200 27.475 10.436 1.00 0.00 H new ATOM 0 HH TYR A 33 17.369 27.288 12.475 1.00 0.00 H new TER 481 TYR A 33