USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 247 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+ -133:sc= 0.0309 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0337 K(o=-0.034,f=-3.6) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -159:sc= 1.19 (180deg=0.777) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.352 29.043 29.335 1.00 0.00 N ATOM 2 CA GLY A 1 17.159 27.822 29.241 1.00 0.00 C ATOM 3 C GLY A 1 16.511 26.829 28.300 1.00 0.00 C ATOM 4 O GLY A 1 15.912 27.217 27.299 1.00 0.00 O ATOM 0 H1 GLY A 1 16.968 29.875 29.236 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.640 29.047 28.577 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.875 29.074 30.259 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.160 28.067 28.887 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.271 27.376 30.229 1.00 0.00 H new ATOM 10 N SER A 2 16.635 25.543 28.626 1.00 0.00 N ATOM 11 CA SER A 2 16.167 24.401 27.822 1.00 0.00 C ATOM 12 C SER A 2 14.964 23.672 28.454 1.00 0.00 C ATOM 13 O SER A 2 14.555 22.619 27.958 1.00 0.00 O ATOM 14 CB SER A 2 17.312 23.396 27.630 1.00 0.00 C ATOM 15 OG SER A 2 18.559 23.996 27.316 1.00 0.00 O ATOM 0 H SER A 2 17.083 25.250 29.494 1.00 0.00 H new ATOM 0 HA SER A 2 15.840 24.807 26.864 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.422 22.808 28.541 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.043 22.702 26.833 1.00 0.00 H new ATOM 0 HG SER A 2 19.240 23.299 27.210 1.00 0.00 H new ATOM 21 N ALA A 3 14.408 24.200 29.555 1.00 0.00 N ATOM 22 CA ALA A 3 13.346 23.539 30.312 1.00 0.00 C ATOM 23 C ALA A 3 12.072 23.373 29.466 1.00 0.00 C ATOM 24 O ALA A 3 11.573 24.339 28.879 1.00 0.00 O ATOM 25 CB ALA A 3 13.090 24.312 31.608 1.00 0.00 C ATOM 0 H ALA A 3 14.687 25.101 29.943 1.00 0.00 H new ATOM 0 HA ALA A 3 13.666 22.530 30.574 1.00 0.00 H new ATOM 0 HB1 ALA A 3 12.298 23.821 32.174 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.002 24.335 32.204 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.787 25.332 31.370 1.00 0.00 H new ATOM 31 N PHE A 4 11.578 22.136 29.393 1.00 0.00 N ATOM 32 CA PHE A 4 10.498 21.699 28.503 1.00 0.00 C ATOM 33 C PHE A 4 10.719 22.131 27.042 1.00 0.00 C ATOM 34 O PHE A 4 9.891 22.818 26.438 1.00 0.00 O ATOM 35 CB PHE A 4 9.127 22.058 29.097 1.00 0.00 C ATOM 36 CG PHE A 4 8.927 21.472 30.482 1.00 0.00 C ATOM 37 CD1 PHE A 4 8.780 20.076 30.643 1.00 0.00 C ATOM 38 CD2 PHE A 4 8.936 22.299 31.611 1.00 0.00 C ATOM 39 CE1 PHE A 4 8.650 19.523 31.922 1.00 0.00 C ATOM 40 CE2 PHE A 4 8.801 21.735 32.898 1.00 0.00 C ATOM 41 CZ PHE A 4 8.663 20.355 33.060 1.00 0.00 C ATOM 0 H PHE A 4 11.934 21.379 29.976 1.00 0.00 H new ATOM 0 HA PHE A 4 10.514 20.611 28.443 1.00 0.00 H new ATOM 0 HB2 PHE A 4 9.028 23.142 29.146 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.341 21.696 28.435 1.00 0.00 H new ATOM 0 HD1 PHE A 4 8.768 19.433 29.775 1.00 0.00 H new ATOM 0 HD2 PHE A 4 9.046 23.367 31.498 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.539 18.455 32.038 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.804 22.377 33.766 1.00 0.00 H new ATOM 0 HZ PHE A 4 8.567 19.929 34.048 1.00 0.00 H new ATOM 51 N CYS A 5 11.877 21.763 26.484 1.00 0.00 N ATOM 52 CA CYS A 5 12.302 22.116 25.127 1.00 0.00 C ATOM 53 C CYS A 5 11.327 21.664 24.020 1.00 0.00 C ATOM 54 O CYS A 5 10.754 20.570 24.097 1.00 0.00 O ATOM 55 CB CYS A 5 13.677 21.491 24.859 1.00 0.00 C ATOM 56 SG CYS A 5 14.470 22.071 23.336 1.00 0.00 S ATOM 0 H CYS A 5 12.564 21.195 26.979 1.00 0.00 H new ATOM 0 HA CYS A 5 12.332 23.205 25.088 1.00 0.00 H new ATOM 0 HB2 CYS A 5 14.333 21.707 25.702 1.00 0.00 H new ATOM 0 HB3 CYS A 5 13.568 20.408 24.809 1.00 0.00 H new ATOM 61 N ASN A 6 11.220 22.464 22.953 1.00 0.00 N ATOM 62 CA ASN A 6 10.691 22.051 21.650 1.00 0.00 C ATOM 63 C ASN A 6 11.818 22.111 20.606 1.00 0.00 C ATOM 64 O ASN A 6 12.353 23.191 20.328 1.00 0.00 O ATOM 65 CB ASN A 6 9.504 22.958 21.271 1.00 0.00 C ATOM 66 CG ASN A 6 8.856 22.599 19.939 1.00 0.00 C ATOM 67 OD1 ASN A 6 9.249 21.680 19.232 1.00 0.00 O ATOM 68 ND2 ASN A 6 7.857 23.345 19.530 1.00 0.00 N ATOM 0 H ASN A 6 11.507 23.443 22.974 1.00 0.00 H new ATOM 0 HA ASN A 6 10.326 21.025 21.691 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.751 22.903 22.057 1.00 0.00 H new ATOM 0 HB3 ASN A 6 9.847 23.992 21.230 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.415 23.157 18.630 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.522 24.113 20.112 1.00 0.00 H new ATOM 75 N LEU A 7 12.158 20.980 19.970 1.00 0.00 N ATOM 76 CA LEU A 7 13.241 20.959 18.971 1.00 0.00 C ATOM 77 C LEU A 7 12.962 21.926 17.818 1.00 0.00 C ATOM 78 O LEU A 7 13.892 22.609 17.390 1.00 0.00 O ATOM 79 CB LEU A 7 13.528 19.517 18.506 1.00 0.00 C ATOM 80 CG LEU A 7 14.699 19.406 17.496 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.236 17.971 17.585 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.260 19.545 16.040 1.00 0.00 C ATOM 0 H LEU A 7 11.707 20.079 20.125 1.00 0.00 H new ATOM 0 HA LEU A 7 14.155 21.320 19.442 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.753 18.902 19.378 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.627 19.106 18.050 1.00 0.00 H new ATOM 0 HG LEU A 7 15.408 20.196 17.746 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.065 17.849 16.888 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.583 17.775 18.599 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.442 17.269 17.331 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.129 19.457 15.388 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.545 18.759 15.799 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.792 20.518 15.892 1.00 0.00 H new ATOM 94 N ARG A 8 11.700 22.087 17.395 1.00 0.00 N ATOM 95 CA ARG A 8 11.307 23.013 16.316 1.00 0.00 C ATOM 96 C ARG A 8 11.751 24.450 16.562 1.00 0.00 C ATOM 97 O ARG A 8 12.069 25.162 15.611 1.00 0.00 O ATOM 98 CB ARG A 8 9.775 22.945 16.139 1.00 0.00 C ATOM 99 CG ARG A 8 9.204 23.873 15.048 1.00 0.00 C ATOM 100 CD ARG A 8 7.709 23.613 14.811 1.00 0.00 C ATOM 101 NE ARG A 8 7.519 22.373 14.040 1.00 0.00 N ATOM 102 CZ ARG A 8 6.766 21.338 14.340 1.00 0.00 C ATOM 103 NH1 ARG A 8 5.835 21.365 15.249 1.00 0.00 N ATOM 104 NH2 ARG A 8 6.965 20.233 13.691 1.00 0.00 N ATOM 0 H ARG A 8 10.914 21.574 17.794 1.00 0.00 H new ATOM 0 HA ARG A 8 11.816 22.696 15.406 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.497 21.918 15.903 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.303 23.193 17.090 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.351 24.913 15.340 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.752 23.722 14.118 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.191 23.537 15.767 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.268 24.453 14.275 1.00 0.00 H new ATOM 0 HE ARG A 8 8.036 22.309 13.163 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.658 22.222 15.773 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.282 20.529 15.438 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.688 20.186 12.973 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.399 19.411 13.899 1.00 0.00 H new ATOM 118 N ARG A 9 11.798 24.852 17.832 1.00 0.00 N ATOM 119 CA ARG A 9 12.158 26.202 18.266 1.00 0.00 C ATOM 120 C ARG A 9 13.660 26.354 18.504 1.00 0.00 C ATOM 121 O ARG A 9 14.227 27.355 18.061 1.00 0.00 O ATOM 122 CB ARG A 9 11.319 26.527 19.505 1.00 0.00 C ATOM 123 CG ARG A 9 11.276 28.035 19.756 1.00 0.00 C ATOM 124 CD ARG A 9 10.248 28.330 20.847 1.00 0.00 C ATOM 125 NE ARG A 9 10.695 27.862 22.176 1.00 0.00 N ATOM 126 CZ ARG A 9 10.039 27.102 23.037 1.00 0.00 C ATOM 127 NH1 ARG A 9 8.984 26.411 22.732 1.00 0.00 N ATOM 128 NH2 ARG A 9 10.436 27.047 24.269 1.00 0.00 N ATOM 0 H ARG A 9 11.580 24.229 18.610 1.00 0.00 H new ATOM 0 HA ARG A 9 11.936 26.922 17.479 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.306 26.147 19.373 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.738 26.021 20.375 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.260 28.394 20.059 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.013 28.562 18.839 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.060 29.403 20.886 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.303 27.849 20.593 1.00 0.00 H new ATOM 0 HE ARG A 9 11.626 28.163 22.465 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.616 26.435 21.781 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.523 25.843 23.443 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.248 27.587 24.568 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.936 26.464 24.940 1.00 0.00 H new ATOM 142 N CYS A 10 14.303 25.332 19.077 1.00 0.00 N ATOM 143 CA CYS A 10 15.763 25.271 19.181 1.00 0.00 C ATOM 144 C CYS A 10 16.439 25.203 17.802 1.00 0.00 C ATOM 145 O CYS A 10 17.517 25.764 17.631 1.00 0.00 O ATOM 146 CB CYS A 10 16.162 24.066 20.035 1.00 0.00 C ATOM 147 SG CYS A 10 16.298 24.458 21.803 1.00 0.00 S ATOM 0 H CYS A 10 13.827 24.526 19.481 1.00 0.00 H new ATOM 0 HA CYS A 10 16.107 26.189 19.657 1.00 0.00 H new ATOM 0 HB2 CYS A 10 15.426 23.273 19.900 1.00 0.00 H new ATOM 0 HB3 CYS A 10 17.117 23.678 19.681 1.00 0.00 H new ATOM 152 N GLU A 11 15.786 24.619 16.790 1.00 0.00 N ATOM 153 CA GLU A 11 16.267 24.677 15.408 1.00 0.00 C ATOM 154 C GLU A 11 16.526 26.124 14.964 1.00 0.00 C ATOM 155 O GLU A 11 17.580 26.448 14.424 1.00 0.00 O ATOM 156 CB GLU A 11 15.272 24.066 14.414 1.00 0.00 C ATOM 157 CG GLU A 11 15.365 22.554 14.262 1.00 0.00 C ATOM 158 CD GLU A 11 14.416 22.136 13.144 1.00 0.00 C ATOM 159 OE1 GLU A 11 13.198 21.982 13.399 1.00 0.00 O ATOM 160 OE2 GLU A 11 14.877 22.093 11.982 1.00 0.00 O ATOM 0 H GLU A 11 14.917 24.098 16.906 1.00 0.00 H new ATOM 0 HA GLU A 11 17.192 24.100 15.401 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.261 24.323 14.730 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.428 24.525 13.438 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.387 22.256 14.026 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.096 22.059 15.195 1.00 0.00 H new ATOM 167 N LEU A 12 15.563 27.006 15.211 1.00 0.00 N ATOM 168 CA LEU A 12 15.462 28.321 14.584 1.00 0.00 C ATOM 169 C LEU A 12 16.241 29.423 15.308 1.00 0.00 C ATOM 170 O LEU A 12 16.618 30.417 14.682 1.00 0.00 O ATOM 171 CB LEU A 12 13.973 28.642 14.495 1.00 0.00 C ATOM 172 CG LEU A 12 13.254 27.784 13.445 1.00 0.00 C ATOM 173 CD1 LEU A 12 11.745 27.975 13.604 1.00 0.00 C ATOM 174 CD2 LEU A 12 13.613 28.159 12.005 1.00 0.00 C ATOM 0 H LEU A 12 14.809 26.821 15.872 1.00 0.00 H new ATOM 0 HA LEU A 12 15.927 28.287 13.599 1.00 0.00 H new ATOM 0 HB2 LEU A 12 13.511 28.483 15.469 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.845 29.696 14.249 1.00 0.00 H new ATOM 0 HG LEU A 12 13.569 26.754 13.614 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.222 27.370 12.863 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.442 27.665 14.604 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.494 29.026 13.458 1.00 0.00 H new ATOM 0 HD21 LEU A 12 13.070 27.514 11.315 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.340 29.198 11.821 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.685 28.033 11.853 1.00 0.00 H new ATOM 186 N SER A 13 16.575 29.219 16.582 1.00 0.00 N ATOM 187 CA SER A 13 17.624 30.005 17.241 1.00 0.00 C ATOM 188 C SER A 13 19.024 29.547 16.790 1.00 0.00 C ATOM 189 O SER A 13 19.972 30.317 16.922 1.00 0.00 O ATOM 190 CB SER A 13 17.475 29.939 18.763 1.00 0.00 C ATOM 191 OG SER A 13 16.179 30.376 19.158 1.00 0.00 O ATOM 0 H SER A 13 16.137 28.518 17.179 1.00 0.00 H new ATOM 0 HA SER A 13 17.509 31.047 16.941 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.641 28.918 19.106 1.00 0.00 H new ATOM 0 HB3 SER A 13 18.235 30.562 19.236 1.00 0.00 H new ATOM 0 HG SER A 13 16.100 30.326 20.134 1.00 0.00 H new ATOM 197 N CYS A 14 19.165 28.342 16.211 1.00 0.00 N ATOM 198 CA CYS A 14 20.462 27.752 15.866 1.00 0.00 C ATOM 199 C CYS A 14 20.835 27.693 14.387 1.00 0.00 C ATOM 200 O CYS A 14 22.016 27.598 14.060 1.00 0.00 O ATOM 201 CB CYS A 14 20.545 26.354 16.437 1.00 0.00 C ATOM 202 SG CYS A 14 21.008 26.368 18.175 1.00 0.00 S ATOM 0 H CYS A 14 18.372 27.748 15.969 1.00 0.00 H new ATOM 0 HA CYS A 14 21.183 28.442 16.304 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.582 25.857 16.322 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.274 25.773 15.871 1.00 0.00 H new ATOM 207 N ARG A 15 19.886 27.747 13.459 1.00 0.00 N ATOM 208 CA ARG A 15 20.226 27.697 12.025 1.00 0.00 C ATOM 209 C ARG A 15 20.862 28.991 11.522 1.00 0.00 C ATOM 210 O ARG A 15 21.786 28.947 10.718 1.00 0.00 O ATOM 211 CB ARG A 15 18.938 27.483 11.282 1.00 0.00 C ATOM 212 CG ARG A 15 18.439 26.025 11.329 1.00 0.00 C ATOM 213 CD ARG A 15 17.004 25.991 10.794 1.00 0.00 C ATOM 214 NE ARG A 15 16.481 24.624 10.587 1.00 0.00 N ATOM 215 CZ ARG A 15 16.128 24.098 9.427 1.00 0.00 C ATOM 216 NH1 ARG A 15 16.433 24.581 8.264 1.00 0.00 N ATOM 217 NH2 ARG A 15 15.414 23.028 9.402 1.00 0.00 N ATOM 0 H ARG A 15 18.889 27.824 13.659 1.00 0.00 H new ATOM 0 HA ARG A 15 20.951 26.899 11.865 1.00 0.00 H new ATOM 0 HB2 ARG A 15 18.172 28.135 11.702 1.00 0.00 H new ATOM 0 HB3 ARG A 15 19.074 27.779 10.242 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.084 25.383 10.728 1.00 0.00 H new ATOM 0 HG3 ARG A 15 18.473 25.645 12.350 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.353 26.518 11.491 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.965 26.533 9.849 1.00 0.00 H new ATOM 0 HE ARG A 15 16.384 24.034 11.413 1.00 0.00 H new ATOM 0 HH11 ARG A 15 16.989 25.434 8.196 1.00 0.00 H new ATOM 0 HH12 ARG A 15 16.118 24.108 7.417 1.00 0.00 H new ATOM 0 HH21 ARG A 15 15.122 22.589 10.275 1.00 0.00 H new ATOM 0 HH22 ARG A 15 15.139 22.619 8.509 1.00 0.00 H new ATOM 231 N SER A 16 20.458 30.121 12.113 1.00 0.00 N ATOM 232 CA SER A 16 21.034 31.478 12.021 1.00 0.00 C ATOM 233 C SER A 16 22.531 31.580 12.357 1.00 0.00 C ATOM 234 O SER A 16 23.086 32.675 12.451 1.00 0.00 O ATOM 235 CB SER A 16 20.265 32.352 13.017 1.00 0.00 C ATOM 236 OG SER A 16 18.894 32.396 12.664 1.00 0.00 O ATOM 0 H SER A 16 19.643 30.114 12.727 1.00 0.00 H new ATOM 0 HA SER A 16 20.943 31.793 10.981 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.377 31.953 14.025 1.00 0.00 H new ATOM 0 HB3 SER A 16 20.680 33.360 13.025 1.00 0.00 H new ATOM 0 HG SER A 16 18.409 32.955 13.306 1.00 0.00 H new ATOM 242 N LEU A 17 23.170 30.441 12.609 1.00 0.00 N ATOM 243 CA LEU A 17 24.545 30.235 13.053 1.00 0.00 C ATOM 244 C LEU A 17 25.339 29.382 12.046 1.00 0.00 C ATOM 245 O LEU A 17 26.512 29.107 12.282 1.00 0.00 O ATOM 246 CB LEU A 17 24.495 29.538 14.428 1.00 0.00 C ATOM 247 CG LEU A 17 23.408 30.010 15.421 1.00 0.00 C ATOM 248 CD1 LEU A 17 23.552 29.197 16.708 1.00 0.00 C ATOM 249 CD2 LEU A 17 23.618 31.475 15.812 1.00 0.00 C ATOM 0 H LEU A 17 22.688 29.549 12.496 1.00 0.00 H new ATOM 0 HA LEU A 17 25.055 31.196 13.127 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.358 28.470 14.260 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.467 29.664 14.906 1.00 0.00 H new ATOM 0 HG LEU A 17 22.434 29.885 14.947 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.794 29.513 17.425 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.422 28.138 16.486 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.543 29.360 17.132 1.00 0.00 H new ATOM 0 HD21 LEU A 17 22.839 31.780 16.511 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.594 31.589 16.283 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.570 32.100 14.920 1.00 0.00 H new ATOM 261 N GLY A 18 24.689 28.888 10.980 1.00 0.00 N ATOM 262 CA GLY A 18 25.218 27.835 10.103 1.00 0.00 C ATOM 263 C GLY A 18 25.080 26.412 10.662 1.00 0.00 C ATOM 264 O GLY A 18 25.407 25.442 9.970 1.00 0.00 O ATOM 0 H GLY A 18 23.765 29.216 10.700 1.00 0.00 H new ATOM 0 HA2 GLY A 18 24.703 27.886 9.144 1.00 0.00 H new ATOM 0 HA3 GLY A 18 26.272 28.036 9.911 1.00 0.00 H new ATOM 268 N LEU A 19 24.587 26.285 11.899 1.00 0.00 N ATOM 269 CA LEU A 19 24.353 25.026 12.603 1.00 0.00 C ATOM 270 C LEU A 19 22.927 24.499 12.304 1.00 0.00 C ATOM 271 O LEU A 19 22.220 25.016 11.438 1.00 0.00 O ATOM 272 CB LEU A 19 24.602 25.256 14.116 1.00 0.00 C ATOM 273 CG LEU A 19 25.948 25.909 14.498 1.00 0.00 C ATOM 274 CD1 LEU A 19 26.043 26.040 16.018 1.00 0.00 C ATOM 275 CD2 LEU A 19 27.153 25.093 14.028 1.00 0.00 C ATOM 0 H LEU A 19 24.329 27.097 12.460 1.00 0.00 H new ATOM 0 HA LEU A 19 25.042 24.256 12.257 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.797 25.880 14.504 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.532 24.294 14.624 1.00 0.00 H new ATOM 0 HG LEU A 19 25.972 26.882 14.007 1.00 0.00 H new ATOM 0 HD11 LEU A 19 26.994 26.501 16.285 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.224 26.661 16.382 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.979 25.052 16.473 1.00 0.00 H new ATOM 0 HD21 LEU A 19 28.072 25.599 14.323 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.121 24.103 14.482 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.125 24.995 12.943 1.00 0.00 H new ATOM 287 N LEU A 20 22.508 23.448 13.001 1.00 0.00 N ATOM 288 CA LEU A 20 21.124 22.979 13.060 1.00 0.00 C ATOM 289 C LEU A 20 20.786 22.622 14.505 1.00 0.00 C ATOM 290 O LEU A 20 21.639 22.107 15.206 1.00 0.00 O ATOM 291 CB LEU A 20 20.971 21.763 12.133 1.00 0.00 C ATOM 292 CG LEU A 20 19.709 20.931 12.400 1.00 0.00 C ATOM 293 CD1 LEU A 20 18.430 21.691 12.028 1.00 0.00 C ATOM 294 CD2 LEU A 20 19.702 19.633 11.599 1.00 0.00 C ATOM 0 H LEU A 20 23.143 22.878 13.560 1.00 0.00 H new ATOM 0 HA LEU A 20 20.435 23.755 12.726 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.955 22.107 11.099 1.00 0.00 H new ATOM 0 HB3 LEU A 20 21.846 21.123 12.243 1.00 0.00 H new ATOM 0 HG LEU A 20 19.728 20.719 13.469 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.562 21.065 12.233 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.365 22.605 12.618 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.452 21.944 10.968 1.00 0.00 H new ATOM 0 HD21 LEU A 20 18.792 19.075 11.818 1.00 0.00 H new ATOM 0 HD22 LEU A 20 19.740 19.862 10.534 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.570 19.032 11.872 1.00 0.00 H new ATOM 306 N GLY A 21 19.531 22.768 14.921 1.00 0.00 N ATOM 307 CA GLY A 21 19.085 22.357 16.264 1.00 0.00 C ATOM 308 C GLY A 21 18.622 20.899 16.318 1.00 0.00 C ATOM 309 O GLY A 21 17.757 20.486 15.547 1.00 0.00 O ATOM 0 H GLY A 21 18.792 23.172 14.345 1.00 0.00 H new ATOM 0 HA2 GLY A 21 19.901 22.500 16.972 1.00 0.00 H new ATOM 0 HA3 GLY A 21 18.268 23.004 16.584 1.00 0.00 H new ATOM 313 N LYS A 22 19.164 20.143 17.276 1.00 0.00 N ATOM 314 CA LYS A 22 18.858 18.741 17.600 1.00 0.00 C ATOM 315 C LYS A 22 18.516 18.604 19.101 1.00 0.00 C ATOM 316 O LYS A 22 19.153 17.832 19.812 1.00 0.00 O ATOM 317 CB LYS A 22 20.047 17.869 17.121 1.00 0.00 C ATOM 318 CG LYS A 22 19.824 16.340 17.095 1.00 0.00 C ATOM 319 CD LYS A 22 18.835 15.819 16.034 1.00 0.00 C ATOM 320 CE LYS A 22 19.327 16.070 14.605 1.00 0.00 C ATOM 321 NZ LYS A 22 18.397 15.524 13.588 1.00 0.00 N ATOM 0 H LYS A 22 19.883 20.520 17.894 1.00 0.00 H new ATOM 0 HA LYS A 22 17.969 18.385 17.079 1.00 0.00 H new ATOM 0 HB2 LYS A 22 20.320 18.190 16.116 1.00 0.00 H new ATOM 0 HB3 LYS A 22 20.902 18.077 17.765 1.00 0.00 H new ATOM 0 HG2 LYS A 22 20.787 15.855 16.934 1.00 0.00 H new ATOM 0 HG3 LYS A 22 19.470 16.028 18.077 1.00 0.00 H new ATOM 0 HD2 LYS A 22 18.680 14.750 16.180 1.00 0.00 H new ATOM 0 HD3 LYS A 22 17.868 16.303 16.173 1.00 0.00 H new ATOM 0 HE2 LYS A 22 19.447 17.142 14.447 1.00 0.00 H new ATOM 0 HE3 LYS A 22 20.310 15.617 14.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 18.770 15.717 12.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 18.302 14.497 13.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 17.465 15.974 13.692 1.00 0.00 H new ATOM 335 N CYS A 23 17.542 19.384 19.594 1.00 0.00 N ATOM 336 CA CYS A 23 17.134 19.418 21.013 1.00 0.00 C ATOM 337 C CYS A 23 16.353 18.171 21.477 1.00 0.00 C ATOM 338 O CYS A 23 15.151 18.225 21.757 1.00 0.00 O ATOM 339 CB CYS A 23 16.339 20.686 21.353 1.00 0.00 C ATOM 340 SG CYS A 23 16.121 20.908 23.143 1.00 0.00 S ATOM 0 H CYS A 23 17.003 20.022 19.009 1.00 0.00 H new ATOM 0 HA CYS A 23 18.074 19.424 21.564 1.00 0.00 H new ATOM 0 HB2 CYS A 23 16.853 21.555 20.942 1.00 0.00 H new ATOM 0 HB3 CYS A 23 15.361 20.638 20.874 1.00 0.00 H new ATOM 345 N ILE A 24 17.019 17.027 21.542 1.00 0.00 N ATOM 346 CA ILE A 24 16.398 15.754 21.923 1.00 0.00 C ATOM 347 C ILE A 24 16.413 15.557 23.443 1.00 0.00 C ATOM 348 O ILE A 24 15.344 15.387 24.035 1.00 0.00 O ATOM 349 CB ILE A 24 17.046 14.592 21.150 1.00 0.00 C ATOM 350 CG1 ILE A 24 16.858 14.830 19.628 1.00 0.00 C ATOM 351 CG2 ILE A 24 16.376 13.272 21.571 1.00 0.00 C ATOM 352 CD1 ILE A 24 17.321 13.699 18.705 1.00 0.00 C ATOM 0 H ILE A 24 18.014 16.949 21.331 1.00 0.00 H new ATOM 0 HA ILE A 24 15.346 15.773 21.640 1.00 0.00 H new ATOM 0 HB ILE A 24 18.111 14.537 21.373 1.00 0.00 H new ATOM 0 HG12 ILE A 24 15.801 15.016 19.438 1.00 0.00 H new ATOM 0 HG13 ILE A 24 17.396 15.738 19.354 1.00 0.00 H new ATOM 0 HG21 ILE A 24 16.830 12.444 21.027 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.511 13.121 22.642 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.311 13.315 21.343 1.00 0.00 H new ATOM 0 HD11 ILE A 24 17.140 13.979 17.667 1.00 0.00 H new ATOM 0 HD12 ILE A 24 18.386 13.522 18.852 1.00 0.00 H new ATOM 0 HD13 ILE A 24 16.767 12.790 18.938 1.00 0.00 H new ATOM 364 N GLY A 25 17.574 15.654 24.095 1.00 0.00 N ATOM 365 CA GLY A 25 17.747 15.448 25.543 1.00 0.00 C ATOM 366 C GLY A 25 17.291 16.620 26.421 1.00 0.00 C ATOM 367 O GLY A 25 17.772 16.786 27.545 1.00 0.00 O ATOM 0 H GLY A 25 18.447 15.884 23.621 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.194 14.556 25.837 1.00 0.00 H new ATOM 0 HA3 GLY A 25 18.800 15.251 25.744 1.00 0.00 H new ATOM 371 N GLU A 26 16.415 17.479 25.892 1.00 0.00 N ATOM 372 CA GLU A 26 16.057 18.784 26.460 1.00 0.00 C ATOM 373 C GLU A 26 17.313 19.645 26.729 1.00 0.00 C ATOM 374 O GLU A 26 17.359 20.380 27.714 1.00 0.00 O ATOM 375 CB GLU A 26 15.165 18.632 27.711 1.00 0.00 C ATOM 376 CG GLU A 26 13.921 17.747 27.537 1.00 0.00 C ATOM 377 CD GLU A 26 13.473 17.154 28.877 1.00 0.00 C ATOM 378 OE1 GLU A 26 14.184 16.268 29.409 1.00 0.00 O ATOM 379 OE2 GLU A 26 12.427 17.588 29.428 1.00 0.00 O ATOM 0 H GLU A 26 15.917 17.278 25.025 1.00 0.00 H new ATOM 0 HA GLU A 26 15.463 19.319 25.719 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.771 18.221 28.519 1.00 0.00 H new ATOM 0 HB3 GLU A 26 14.842 19.624 28.027 1.00 0.00 H new ATOM 0 HG2 GLU A 26 13.110 18.335 27.107 1.00 0.00 H new ATOM 0 HG3 GLU A 26 14.139 16.942 26.835 1.00 0.00 H new ATOM 386 N GLU A 27 18.337 19.536 25.870 1.00 0.00 N ATOM 387 CA GLU A 27 19.674 20.126 26.070 1.00 0.00 C ATOM 388 C GLU A 27 19.982 21.320 25.135 1.00 0.00 C ATOM 389 O GLU A 27 21.046 21.943 25.243 1.00 0.00 O ATOM 390 CB GLU A 27 20.750 19.019 25.983 1.00 0.00 C ATOM 391 CG GLU A 27 21.186 18.550 24.580 1.00 0.00 C ATOM 392 CD GLU A 27 20.085 17.873 23.762 1.00 0.00 C ATOM 393 OE1 GLU A 27 19.099 18.556 23.417 1.00 0.00 O ATOM 394 OE2 GLU A 27 20.220 16.677 23.425 1.00 0.00 O ATOM 0 H GLU A 27 18.259 19.022 24.993 1.00 0.00 H new ATOM 0 HA GLU A 27 19.688 20.559 27.070 1.00 0.00 H new ATOM 0 HB2 GLU A 27 21.637 19.372 26.509 1.00 0.00 H new ATOM 0 HB3 GLU A 27 20.381 18.150 26.527 1.00 0.00 H new ATOM 0 HG2 GLU A 27 21.557 19.410 24.023 1.00 0.00 H new ATOM 0 HG3 GLU A 27 22.020 17.856 24.687 1.00 0.00 H new ATOM 401 N CYS A 28 19.058 21.610 24.212 1.00 0.00 N ATOM 402 CA CYS A 28 19.186 22.530 23.077 1.00 0.00 C ATOM 403 C CYS A 28 20.494 22.328 22.285 1.00 0.00 C ATOM 404 O CYS A 28 21.195 23.288 21.958 1.00 0.00 O ATOM 405 CB CYS A 28 18.866 23.974 23.485 1.00 0.00 C ATOM 406 SG CYS A 28 18.231 25.050 22.153 1.00 0.00 S ATOM 0 H CYS A 28 18.135 21.177 24.241 1.00 0.00 H new ATOM 0 HA CYS A 28 18.419 22.276 22.346 1.00 0.00 H new ATOM 0 HB2 CYS A 28 18.131 23.951 24.290 1.00 0.00 H new ATOM 0 HB3 CYS A 28 19.770 24.426 23.892 1.00 0.00 H new ATOM 411 N LYS A 29 20.824 21.060 21.980 1.00 0.00 N ATOM 412 CA LYS A 29 21.962 20.686 21.124 1.00 0.00 C ATOM 413 C LYS A 29 21.841 21.407 19.785 1.00 0.00 C ATOM 414 O LYS A 29 20.762 21.346 19.189 1.00 0.00 O ATOM 415 CB LYS A 29 21.953 19.164 20.842 1.00 0.00 C ATOM 416 CG LYS A 29 23.254 18.451 21.226 1.00 0.00 C ATOM 417 CD LYS A 29 23.502 17.178 20.397 1.00 0.00 C ATOM 418 CE LYS A 29 22.325 16.195 20.281 1.00 0.00 C ATOM 419 NZ LYS A 29 21.952 15.569 21.570 1.00 0.00 N ATOM 0 H LYS A 29 20.300 20.256 22.326 1.00 0.00 H new ATOM 0 HA LYS A 29 22.883 20.961 21.638 1.00 0.00 H new ATOM 0 HB2 LYS A 29 21.127 18.709 21.388 1.00 0.00 H new ATOM 0 HB3 LYS A 29 21.762 19.003 19.781 1.00 0.00 H new ATOM 0 HG2 LYS A 29 24.092 19.136 21.092 1.00 0.00 H new ATOM 0 HG3 LYS A 29 23.222 18.190 22.284 1.00 0.00 H new ATOM 0 HD2 LYS A 29 23.797 17.478 19.391 1.00 0.00 H new ATOM 0 HD3 LYS A 29 24.349 16.647 20.832 1.00 0.00 H new ATOM 0 HE2 LYS A 29 21.460 16.722 19.878 1.00 0.00 H new ATOM 0 HE3 LYS A 29 22.584 15.413 19.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 21.426 14.690 21.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 22.812 15.353 22.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 21.355 16.224 22.114 1.00 0.00 H new ATOM 433 N CYS A 30 22.924 21.984 19.260 1.00 0.00 N ATOM 434 CA CYS A 30 22.963 22.388 17.851 1.00 0.00 C ATOM 435 C CYS A 30 24.255 21.931 17.175 1.00 0.00 C ATOM 436 O CYS A 30 25.376 22.216 17.605 1.00 0.00 O ATOM 437 CB CYS A 30 22.643 23.878 17.641 1.00 0.00 C ATOM 438 SG CYS A 30 21.151 24.399 18.540 1.00 0.00 S ATOM 0 H CYS A 30 23.778 22.181 19.782 1.00 0.00 H new ATOM 0 HA CYS A 30 22.152 21.865 17.344 1.00 0.00 H new ATOM 0 HB2 CYS A 30 23.491 24.479 17.970 1.00 0.00 H new ATOM 0 HB3 CYS A 30 22.509 24.072 16.577 1.00 0.00 H new ATOM 443 N VAL A 31 24.044 21.176 16.106 1.00 0.00 N ATOM 444 CA VAL A 31 25.015 20.369 15.379 1.00 0.00 C ATOM 445 C VAL A 31 25.612 21.159 14.198 1.00 0.00 C ATOM 446 O VAL A 31 24.873 21.927 13.573 1.00 0.00 O ATOM 447 CB VAL A 31 24.339 19.053 14.932 1.00 0.00 C ATOM 448 CG1 VAL A 31 23.781 18.271 16.134 1.00 0.00 C ATOM 449 CG2 VAL A 31 23.196 19.214 13.922 1.00 0.00 C ATOM 0 H VAL A 31 23.115 21.106 15.691 1.00 0.00 H new ATOM 0 HA VAL A 31 25.853 20.118 16.030 1.00 0.00 H new ATOM 0 HB VAL A 31 25.146 18.513 14.436 1.00 0.00 H new ATOM 0 HG11 VAL A 31 23.313 17.351 15.784 1.00 0.00 H new ATOM 0 HG12 VAL A 31 24.594 18.027 16.818 1.00 0.00 H new ATOM 0 HG13 VAL A 31 23.041 18.880 16.653 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.789 18.234 13.673 1.00 0.00 H new ATOM 0 HG22 VAL A 31 22.411 19.833 14.357 1.00 0.00 H new ATOM 0 HG23 VAL A 31 23.574 19.690 13.017 1.00 0.00 H new ATOM 459 N PRO A 32 26.902 20.993 13.850 1.00 0.00 N ATOM 460 CA PRO A 32 27.513 21.588 12.657 1.00 0.00 C ATOM 461 C PRO A 32 26.952 21.072 11.313 1.00 0.00 C ATOM 462 O PRO A 32 27.646 20.347 10.597 1.00 0.00 O ATOM 463 CB PRO A 32 29.028 21.360 12.831 1.00 0.00 C ATOM 464 CG PRO A 32 29.210 21.270 14.344 1.00 0.00 C ATOM 465 CD PRO A 32 27.943 20.531 14.769 1.00 0.00 C ATOM 0 HA PRO A 32 27.271 22.649 12.589 1.00 0.00 H new ATOM 0 HB2 PRO A 32 29.355 20.447 12.334 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.608 22.180 12.406 1.00 0.00 H new ATOM 0 HG2 PRO A 32 30.113 20.723 14.615 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.283 22.254 14.806 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.076 19.451 14.702 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.684 20.757 15.803 1.00 0.00 H new ATOM 473 N TYR A 33 25.709 21.450 10.977 1.00 0.00 N ATOM 474 CA TYR A 33 24.966 21.094 9.765 1.00 0.00 C ATOM 475 C TYR A 33 25.804 21.052 8.472 1.00 0.00 C ATOM 476 O TYR A 33 26.240 22.122 7.980 1.00 0.00 O ATOM 477 CB TYR A 33 23.770 22.055 9.647 1.00 0.00 C ATOM 478 CG TYR A 33 22.747 21.544 8.663 1.00 0.00 C ATOM 479 CD1 TYR A 33 21.913 20.477 9.040 1.00 0.00 C ATOM 480 CD2 TYR A 33 22.666 22.095 7.372 1.00 0.00 C ATOM 481 CE1 TYR A 33 21.046 19.909 8.083 1.00 0.00 C ATOM 482 CE2 TYR A 33 21.766 21.559 6.434 1.00 0.00 C ATOM 483 CZ TYR A 33 20.975 20.447 6.778 1.00 0.00 C ATOM 484 OH TYR A 33 20.112 19.933 5.871 1.00 0.00 O ATOM 485 OXT TYR A 33 25.950 19.939 7.913 1.00 0.00 O ATOM 0 H TYR A 33 25.161 22.054 11.590 1.00 0.00 H new ATOM 0 HA TYR A 33 24.630 20.063 9.874 1.00 0.00 H new ATOM 0 HB2 TYR A 33 23.305 22.181 10.625 1.00 0.00 H new ATOM 0 HB3 TYR A 33 24.121 23.038 9.332 1.00 0.00 H new ATOM 0 HD1 TYR A 33 21.936 20.097 10.051 1.00 0.00 H new ATOM 0 HD2 TYR A 33 23.295 22.930 7.101 1.00 0.00 H new ATOM 0 HE1 TYR A 33 20.434 19.060 8.349 1.00 0.00 H new ATOM 0 HE2 TYR A 33 21.682 22.000 5.452 1.00 0.00 H new ATOM 0 HH TYR A 33 20.195 20.423 5.026 1.00 0.00 H new TER 495 TYR A 33