USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 213 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.169 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= 0.185 K(o=0.18,f=-2.1!) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.194 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.036) USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 8.447 -4.185 9.058 1.00 0.00 N ATOM 49 CA LYS A 4 7.276 -3.303 9.069 1.00 0.00 C ATOM 50 C LYS A 4 6.998 -2.684 7.675 1.00 0.00 C ATOM 51 O LYS A 4 7.931 -2.504 6.886 1.00 0.00 O ATOM 52 CB LYS A 4 7.433 -2.257 10.197 1.00 0.00 C ATOM 53 CG LYS A 4 8.788 -1.512 10.288 1.00 0.00 C ATOM 54 CD LYS A 4 9.160 -0.786 8.990 1.00 0.00 C ATOM 55 CE LYS A 4 10.015 0.462 9.177 1.00 0.00 C ATOM 56 NZ LYS A 4 10.522 0.931 7.861 1.00 0.00 N ATOM 0 HA LYS A 4 6.384 -3.890 9.288 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.645 -1.513 10.079 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.258 -2.758 11.149 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.745 -0.789 11.103 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.573 -2.226 10.536 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.694 -1.481 8.342 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.243 -0.507 8.471 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.427 1.248 9.651 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.851 0.244 9.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.104 1.782 7.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.098 0.183 7.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.719 1.156 7.240 1.00 0.00 H new ATOM 70 N PRO A 5 5.746 -2.321 7.360 1.00 0.00 N ATOM 71 CA PRO A 5 5.429 -1.665 6.100 1.00 0.00 C ATOM 72 C PRO A 5 6.006 -0.250 6.040 1.00 0.00 C ATOM 73 O PRO A 5 6.479 0.308 7.035 1.00 0.00 O ATOM 74 CB PRO A 5 3.910 -1.722 5.951 1.00 0.00 C ATOM 75 CG PRO A 5 3.372 -1.949 7.366 1.00 0.00 C ATOM 76 CD PRO A 5 4.566 -2.426 8.203 1.00 0.00 C ATOM 0 HA PRO A 5 5.893 -2.172 5.254 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.522 -0.796 5.527 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.611 -2.529 5.282 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.951 -1.030 7.775 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.575 -2.692 7.365 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.677 -1.816 9.099 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.419 -3.454 8.534 1.00 0.00 H new ATOM 84 N GLU A 6 5.997 0.327 4.838 1.00 0.00 N ATOM 85 CA GLU A 6 6.483 1.688 4.630 1.00 0.00 C ATOM 86 C GLU A 6 5.717 2.694 5.503 1.00 0.00 C ATOM 87 O GLU A 6 4.552 2.479 5.869 1.00 0.00 O ATOM 88 CB GLU A 6 6.383 2.038 3.140 1.00 0.00 C ATOM 89 CG GLU A 6 7.452 3.077 2.737 1.00 0.00 C ATOM 90 CD GLU A 6 8.165 2.794 1.401 1.00 0.00 C ATOM 91 OE1 GLU A 6 7.885 1.782 0.720 1.00 0.00 O ATOM 92 OE2 GLU A 6 8.847 3.724 0.926 1.00 0.00 O ATOM 0 H GLU A 6 5.657 -0.130 3.992 1.00 0.00 H new ATOM 0 HA GLU A 6 7.528 1.745 4.934 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.507 1.135 2.543 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.390 2.431 2.922 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.980 4.058 2.679 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.201 3.130 3.527 1.00 0.00 H new ATOM 99 N ALA A 7 6.381 3.801 5.833 1.00 0.00 N ATOM 100 CA ALA A 7 5.868 4.805 6.750 1.00 0.00 C ATOM 101 C ALA A 7 6.333 6.188 6.273 1.00 0.00 C ATOM 102 O ALA A 7 7.529 6.494 6.368 1.00 0.00 O ATOM 103 CB ALA A 7 6.319 4.481 8.177 1.00 0.00 C ATOM 0 H ALA A 7 7.305 4.024 5.462 1.00 0.00 H new ATOM 0 HA ALA A 7 4.778 4.807 6.761 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.932 5.236 8.861 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.938 3.501 8.465 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.408 4.475 8.222 1.00 0.00 H new ATOM 109 N PRO A 8 5.426 6.997 5.700 1.00 0.00 N ATOM 110 CA PRO A 8 5.733 8.353 5.270 1.00 0.00 C ATOM 111 C PRO A 8 5.855 9.297 6.474 1.00 0.00 C ATOM 112 O PRO A 8 5.160 9.134 7.483 1.00 0.00 O ATOM 113 CB PRO A 8 4.586 8.741 4.343 1.00 0.00 C ATOM 114 CG PRO A 8 3.397 7.871 4.780 1.00 0.00 C ATOM 115 CD PRO A 8 4.019 6.690 5.507 1.00 0.00 C ATOM 0 HA PRO A 8 6.693 8.421 4.757 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.351 9.802 4.432 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.845 8.558 3.300 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.722 8.425 5.432 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.812 7.542 3.921 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.526 6.525 6.465 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.901 5.775 4.926 1.00 0.00 H new ATOM 123 N GLY A 9 6.712 10.315 6.346 1.00 0.00 N ATOM 124 CA GLY A 9 7.051 11.245 7.421 1.00 0.00 C ATOM 125 C GLY A 9 7.281 12.647 6.870 1.00 0.00 C ATOM 126 O GLY A 9 8.086 12.817 5.957 1.00 0.00 O ATOM 0 H GLY A 9 7.198 10.517 5.472 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.247 11.266 8.157 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.947 10.901 7.937 1.00 0.00 H new ATOM 130 N GLU A 10 6.523 13.631 7.382 1.00 0.00 N ATOM 131 CA GLU A 10 6.498 15.041 6.927 1.00 0.00 C ATOM 132 C GLU A 10 6.151 15.227 5.430 1.00 0.00 C ATOM 133 O GLU A 10 6.198 16.331 4.895 1.00 0.00 O ATOM 134 CB GLU A 10 7.793 15.756 7.367 1.00 0.00 C ATOM 135 CG GLU A 10 7.562 17.248 7.654 1.00 0.00 C ATOM 136 CD GLU A 10 8.852 17.925 8.138 1.00 0.00 C ATOM 137 OE1 GLU A 10 9.240 17.639 9.295 1.00 0.00 O ATOM 138 OE2 GLU A 10 9.430 18.719 7.356 1.00 0.00 O ATOM 0 H GLU A 10 5.882 13.464 8.157 1.00 0.00 H new ATOM 0 HA GLU A 10 5.660 15.529 7.424 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.188 15.272 8.261 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.548 15.650 6.588 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.204 17.744 6.752 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.784 17.360 8.409 1.00 0.00 H new ATOM 145 N ASP A 11 5.742 14.138 4.776 1.00 0.00 N ATOM 146 CA ASP A 11 5.509 14.000 3.339 1.00 0.00 C ATOM 147 C ASP A 11 4.335 13.033 3.073 1.00 0.00 C ATOM 148 O ASP A 11 4.138 12.598 1.944 1.00 0.00 O ATOM 149 CB ASP A 11 6.815 13.514 2.669 1.00 0.00 C ATOM 150 CG ASP A 11 7.253 14.326 1.442 1.00 0.00 C ATOM 151 OD1 ASP A 11 6.941 15.540 1.383 1.00 0.00 O ATOM 152 OD2 ASP A 11 7.944 13.712 0.596 1.00 0.00 O ATOM 0 H ASP A 11 5.552 13.268 5.273 1.00 0.00 H new ATOM 0 HA ASP A 11 5.232 14.963 2.910 1.00 0.00 H new ATOM 0 HB2 ASP A 11 7.616 13.539 3.408 1.00 0.00 H new ATOM 0 HB3 ASP A 11 6.688 12.473 2.371 1.00 0.00 H new ATOM 157 N ALA A 12 3.569 12.681 4.116 1.00 0.00 N ATOM 158 CA ALA A 12 2.385 11.818 4.048 1.00 0.00 C ATOM 159 C ALA A 12 1.227 12.557 3.364 1.00 0.00 C ATOM 160 O ALA A 12 0.228 12.910 3.989 1.00 0.00 O ATOM 161 CB ALA A 12 2.037 11.307 5.456 1.00 0.00 C ATOM 0 H ALA A 12 3.766 13.002 5.064 1.00 0.00 H new ATOM 0 HA ALA A 12 2.591 10.941 3.434 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.157 10.666 5.403 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.877 10.738 5.854 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.830 12.154 6.110 1.00 0.00 H new ATOM 167 N SER A 13 1.409 12.839 2.072 1.00 0.00 N ATOM 168 CA SER A 13 0.455 13.526 1.214 1.00 0.00 C ATOM 169 C SER A 13 -0.874 12.745 1.105 1.00 0.00 C ATOM 170 O SER A 13 -0.950 11.584 1.515 1.00 0.00 O ATOM 171 CB SER A 13 1.110 13.776 -0.156 1.00 0.00 C ATOM 172 OG SER A 13 0.680 12.836 -1.122 1.00 0.00 O ATOM 0 H SER A 13 2.264 12.581 1.579 1.00 0.00 H new ATOM 0 HA SER A 13 0.194 14.489 1.653 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.869 14.783 -0.496 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.194 13.724 -0.056 1.00 0.00 H new ATOM 0 HG SER A 13 1.115 13.026 -1.980 1.00 0.00 H new ATOM 178 N PRO A 14 -1.916 13.327 0.497 1.00 0.00 N ATOM 179 CA PRO A 14 -3.172 12.602 0.299 1.00 0.00 C ATOM 180 C PRO A 14 -3.017 11.437 -0.694 1.00 0.00 C ATOM 181 O PRO A 14 -3.804 10.495 -0.668 1.00 0.00 O ATOM 182 CB PRO A 14 -4.172 13.654 -0.177 1.00 0.00 C ATOM 183 CG PRO A 14 -3.341 14.796 -0.754 1.00 0.00 C ATOM 184 CD PRO A 14 -1.928 14.613 -0.186 1.00 0.00 C ATOM 0 HA PRO A 14 -3.512 12.125 1.218 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.843 13.241 -0.930 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.794 14.002 0.648 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.332 14.761 -1.843 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.755 15.763 -0.469 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.185 14.635 -0.983 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.680 15.420 0.504 1.00 0.00 H new ATOM 192 N GLU A 15 -1.986 11.461 -1.542 1.00 0.00 N ATOM 193 CA GLU A 15 -1.650 10.359 -2.444 1.00 0.00 C ATOM 194 C GLU A 15 -1.007 9.179 -1.708 1.00 0.00 C ATOM 195 O GLU A 15 -1.106 8.037 -2.155 1.00 0.00 O ATOM 196 CB GLU A 15 -0.760 10.885 -3.584 1.00 0.00 C ATOM 197 CG GLU A 15 -1.396 10.543 -4.940 1.00 0.00 C ATOM 198 CD GLU A 15 -0.736 11.242 -6.132 1.00 0.00 C ATOM 199 OE1 GLU A 15 -0.215 12.361 -5.938 1.00 0.00 O ATOM 200 OE2 GLU A 15 -0.806 10.645 -7.231 1.00 0.00 O ATOM 0 H GLU A 15 -1.353 12.257 -1.622 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.573 9.969 -2.872 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.635 11.964 -3.492 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.234 10.442 -3.516 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.346 9.465 -5.091 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.452 10.813 -4.913 1.00 0.00 H new ATOM 207 N GLU A 16 -0.415 9.430 -0.540 1.00 0.00 N ATOM 208 CA GLU A 16 0.222 8.402 0.274 1.00 0.00 C ATOM 209 C GLU A 16 -0.795 7.407 0.830 1.00 0.00 C ATOM 210 O GLU A 16 -0.508 6.220 0.927 1.00 0.00 O ATOM 211 CB GLU A 16 1.020 9.067 1.404 1.00 0.00 C ATOM 212 CG GLU A 16 2.447 8.525 1.528 1.00 0.00 C ATOM 213 CD GLU A 16 3.320 8.671 0.276 1.00 0.00 C ATOM 214 OE1 GLU A 16 3.382 9.802 -0.253 1.00 0.00 O ATOM 215 OE2 GLU A 16 3.932 7.642 -0.117 1.00 0.00 O ATOM 0 H GLU A 16 -0.365 10.363 -0.131 1.00 0.00 H new ATOM 0 HA GLU A 16 0.903 7.833 -0.359 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.060 10.142 1.229 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.497 8.916 2.348 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.940 9.036 2.355 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.394 7.469 1.792 1.00 0.00 H new ATOM 222 N LEU A 17 -2.026 7.833 1.118 1.00 0.00 N ATOM 223 CA LEU A 17 -3.092 6.899 1.487 1.00 0.00 C ATOM 224 C LEU A 17 -3.307 5.834 0.401 1.00 0.00 C ATOM 225 O LEU A 17 -3.386 4.638 0.703 1.00 0.00 O ATOM 226 CB LEU A 17 -4.390 7.677 1.789 1.00 0.00 C ATOM 227 CG LEU A 17 -4.745 7.624 3.285 1.00 0.00 C ATOM 228 CD1 LEU A 17 -3.783 8.480 4.130 1.00 0.00 C ATOM 229 CD2 LEU A 17 -6.198 8.054 3.517 1.00 0.00 C ATOM 0 H LEU A 17 -2.309 8.813 1.103 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.792 6.368 2.390 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.274 8.715 1.478 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.210 7.259 1.205 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.635 6.589 3.609 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.067 8.417 5.181 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.764 8.112 4.006 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.836 9.518 3.802 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.425 8.008 4.582 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.337 9.074 3.160 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.866 7.385 2.974 1.00 0.00 H new ATOM 241 N SER A 18 -3.331 6.258 -0.868 1.00 0.00 N ATOM 242 CA SER A 18 -3.422 5.373 -2.031 1.00 0.00 C ATOM 243 C SER A 18 -2.197 4.473 -2.162 1.00 0.00 C ATOM 244 O SER A 18 -2.327 3.335 -2.612 1.00 0.00 O ATOM 245 CB SER A 18 -3.589 6.169 -3.331 1.00 0.00 C ATOM 246 OG SER A 18 -4.560 7.186 -3.203 1.00 0.00 O ATOM 0 H SER A 18 -3.287 7.246 -1.118 1.00 0.00 H new ATOM 0 HA SER A 18 -4.303 4.752 -1.869 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.633 6.612 -3.611 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.875 5.493 -4.137 1.00 0.00 H new ATOM 0 HG SER A 18 -4.638 7.673 -4.050 1.00 0.00 H new ATOM 252 N ARG A 19 -1.023 4.939 -1.709 1.00 0.00 N ATOM 253 CA ARG A 19 0.196 4.124 -1.636 1.00 0.00 C ATOM 254 C ARG A 19 0.024 3.007 -0.612 1.00 0.00 C ATOM 255 O ARG A 19 0.561 1.930 -0.828 1.00 0.00 O ATOM 256 CB ARG A 19 1.415 5.007 -1.361 1.00 0.00 C ATOM 257 CG ARG A 19 1.982 4.963 0.075 1.00 0.00 C ATOM 258 CD ARG A 19 3.117 3.975 0.234 1.00 0.00 C ATOM 259 NE ARG A 19 4.388 4.694 0.098 1.00 0.00 N ATOM 260 CZ ARG A 19 5.569 4.134 -0.111 1.00 0.00 C ATOM 261 NH1 ARG A 19 5.674 2.846 -0.365 1.00 0.00 N ATOM 262 NH2 ARG A 19 6.641 4.876 -0.014 1.00 0.00 N ATOM 0 H ARG A 19 -0.894 5.896 -1.382 1.00 0.00 H new ATOM 0 HA ARG A 19 0.372 3.644 -2.599 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.208 4.719 -2.051 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.149 6.039 -1.593 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.332 5.957 0.352 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.182 4.703 0.768 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.061 3.488 1.207 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.044 3.191 -0.519 1.00 0.00 H new ATOM 0 HE ARG A 19 4.359 5.711 0.171 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.837 2.264 -0.403 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.592 2.431 -0.524 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.557 5.866 0.219 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.561 4.465 -0.171 1.00 0.00 H new ATOM 276 N TYR A 20 -0.672 3.269 0.496 1.00 0.00 N ATOM 277 CA TYR A 20 -0.771 2.372 1.641 1.00 0.00 C ATOM 278 C TYR A 20 -1.817 1.305 1.368 1.00 0.00 C ATOM 279 O TYR A 20 -1.511 0.127 1.454 1.00 0.00 O ATOM 280 CB TYR A 20 -1.111 3.169 2.908 1.00 0.00 C ATOM 281 CG TYR A 20 -0.938 2.393 4.205 1.00 0.00 C ATOM 282 CD1 TYR A 20 0.342 1.921 4.577 1.00 0.00 C ATOM 283 CD2 TYR A 20 -2.029 2.184 5.060 1.00 0.00 C ATOM 284 CE1 TYR A 20 0.527 1.264 5.808 1.00 0.00 C ATOM 285 CE2 TYR A 20 -1.855 1.527 6.293 1.00 0.00 C ATOM 286 CZ TYR A 20 -0.569 1.079 6.676 1.00 0.00 C ATOM 287 OH TYR A 20 -0.396 0.500 7.894 1.00 0.00 O ATOM 0 H TYR A 20 -1.195 4.135 0.622 1.00 0.00 H new ATOM 0 HA TYR A 20 0.188 1.880 1.800 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.480 4.057 2.944 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.143 3.513 2.840 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.182 2.065 3.913 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.010 2.530 4.771 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.506 0.903 6.087 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.701 1.365 6.945 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.257 0.453 8.359 1.00 0.00 H new ATOM 297 N TYR A 21 -3.023 1.706 0.956 1.00 0.00 N ATOM 298 CA TYR A 21 -4.094 0.796 0.554 1.00 0.00 C ATOM 299 C TYR A 21 -3.665 -0.181 -0.544 1.00 0.00 C ATOM 300 O TYR A 21 -3.820 -1.394 -0.384 1.00 0.00 O ATOM 301 CB TYR A 21 -5.299 1.617 0.083 1.00 0.00 C ATOM 302 CG TYR A 21 -6.273 1.963 1.189 1.00 0.00 C ATOM 303 CD1 TYR A 21 -7.096 0.957 1.725 1.00 0.00 C ATOM 304 CD2 TYR A 21 -6.356 3.285 1.667 1.00 0.00 C ATOM 305 CE1 TYR A 21 -8.022 1.271 2.739 1.00 0.00 C ATOM 306 CE2 TYR A 21 -7.284 3.606 2.672 1.00 0.00 C ATOM 307 CZ TYR A 21 -8.117 2.600 3.210 1.00 0.00 C ATOM 308 OH TYR A 21 -8.995 2.931 4.189 1.00 0.00 O ATOM 0 H TYR A 21 -3.285 2.690 0.892 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.357 0.193 1.423 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.942 2.539 -0.375 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.826 1.060 -0.691 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.018 -0.056 1.359 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.709 4.049 1.263 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -8.655 0.501 3.154 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -7.360 4.621 3.033 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.920 3.888 4.386 1.00 0.00 H new ATOM 318 N ALA A 22 -3.129 0.339 -1.655 1.00 0.00 N ATOM 319 CA ALA A 22 -2.650 -0.508 -2.739 1.00 0.00 C ATOM 320 C ALA A 22 -1.460 -1.363 -2.268 1.00 0.00 C ATOM 321 O ALA A 22 -1.409 -2.559 -2.560 1.00 0.00 O ATOM 322 CB ALA A 22 -2.322 0.357 -3.965 1.00 0.00 C ATOM 0 H ALA A 22 -3.019 1.339 -1.821 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.431 -1.207 -3.038 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.964 -0.280 -4.774 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.219 0.885 -4.288 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.550 1.081 -3.704 1.00 0.00 H new ATOM 328 N SER A 23 -0.552 -0.782 -1.463 1.00 0.00 N ATOM 329 CA SER A 23 0.566 -1.518 -0.860 1.00 0.00 C ATOM 330 C SER A 23 0.082 -2.644 0.046 1.00 0.00 C ATOM 331 O SER A 23 0.675 -3.704 -0.056 1.00 0.00 O ATOM 332 CB SER A 23 1.511 -0.615 -0.084 1.00 0.00 C ATOM 333 OG SER A 23 2.468 -1.363 0.643 1.00 0.00 O ATOM 0 H SER A 23 -0.575 0.207 -1.215 1.00 0.00 H new ATOM 0 HA SER A 23 1.117 -1.948 -1.696 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.021 0.057 -0.774 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.938 0.008 0.602 1.00 0.00 H new ATOM 0 HG SER A 23 3.060 -0.752 1.129 1.00 0.00 H new ATOM 339 N LEU A 24 -0.932 -2.459 0.892 1.00 0.00 N ATOM 340 CA LEU A 24 -1.458 -3.453 1.836 1.00 0.00 C ATOM 341 C LEU A 24 -1.843 -4.745 1.117 1.00 0.00 C ATOM 342 O LEU A 24 -1.374 -5.828 1.472 1.00 0.00 O ATOM 343 CB LEU A 24 -2.678 -2.881 2.580 1.00 0.00 C ATOM 344 CG LEU A 24 -2.356 -1.976 3.782 1.00 0.00 C ATOM 345 CD1 LEU A 24 -3.641 -1.298 4.262 1.00 0.00 C ATOM 346 CD2 LEU A 24 -1.731 -2.776 4.930 1.00 0.00 C ATOM 0 H LEU A 24 -1.434 -1.572 0.942 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.673 -3.685 2.556 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.281 -2.313 1.871 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.292 -3.712 2.927 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.633 -1.224 3.465 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.417 -0.656 5.114 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.059 -0.697 3.454 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.364 -2.058 4.560 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.515 -2.108 5.764 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.427 -3.550 5.255 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.806 -3.240 4.588 1.00 0.00 H new ATOM 358 N ARG A 25 -2.680 -4.632 0.073 1.00 0.00 N ATOM 359 CA ARG A 25 -3.017 -5.771 -0.779 1.00 0.00 C ATOM 360 C ARG A 25 -1.775 -6.366 -1.435 1.00 0.00 C ATOM 361 O ARG A 25 -1.603 -7.587 -1.430 1.00 0.00 O ATOM 362 CB ARG A 25 -4.057 -5.350 -1.836 1.00 0.00 C ATOM 363 CG ARG A 25 -5.296 -6.257 -1.836 1.00 0.00 C ATOM 364 CD ARG A 25 -6.570 -5.441 -1.584 1.00 0.00 C ATOM 365 NE ARG A 25 -7.758 -6.185 -2.028 1.00 0.00 N ATOM 366 CZ ARG A 25 -8.450 -7.081 -1.344 1.00 0.00 C ATOM 367 NH1 ARG A 25 -8.158 -7.406 -0.106 1.00 0.00 N ATOM 368 NH2 ARG A 25 -9.468 -7.684 -1.915 1.00 0.00 N ATOM 0 H ARG A 25 -3.134 -3.759 -0.197 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.452 -6.550 -0.152 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.364 -4.321 -1.649 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.596 -5.371 -2.823 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.373 -6.774 -2.792 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.191 -7.023 -1.067 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.655 -5.209 -0.522 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.510 -4.491 -2.114 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.087 -5.987 -2.973 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.370 -6.962 0.366 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.719 -8.103 0.384 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.719 -7.460 -2.878 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.007 -8.376 -1.395 1.00 0.00 H new ATOM 382 N HIS A 26 -0.898 -5.505 -1.951 1.00 0.00 N ATOM 383 CA HIS A 26 0.367 -5.933 -2.537 1.00 0.00 C ATOM 384 C HIS A 26 1.292 -6.637 -1.516 1.00 0.00 C ATOM 385 O HIS A 26 2.050 -7.509 -1.922 1.00 0.00 O ATOM 386 CB HIS A 26 1.048 -4.735 -3.225 1.00 0.00 C ATOM 387 CG HIS A 26 1.891 -5.143 -4.401 1.00 0.00 C ATOM 388 ND1 HIS A 26 2.604 -6.311 -4.498 1.00 0.00 N ATOM 389 CD2 HIS A 26 2.008 -4.475 -5.590 1.00 0.00 C ATOM 390 CE1 HIS A 26 3.142 -6.349 -5.730 1.00 0.00 C ATOM 391 NE2 HIS A 26 2.798 -5.257 -6.435 1.00 0.00 N ATOM 0 H HIS A 26 -1.046 -4.496 -1.974 1.00 0.00 H new ATOM 0 HA HIS A 26 0.155 -6.690 -3.292 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.285 -4.030 -3.557 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.672 -4.212 -2.500 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.707 -7.019 -3.771 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.569 -3.518 -5.831 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.766 -7.148 -6.102 1.00 0.00 H new ATOM 398 N TYR A 27 1.170 -6.304 -0.221 1.00 0.00 N ATOM 399 CA TYR A 27 1.888 -6.810 0.955 1.00 0.00 C ATOM 400 C TYR A 27 1.405 -8.206 1.336 1.00 0.00 C ATOM 401 O TYR A 27 2.206 -9.131 1.483 1.00 0.00 O ATOM 402 CB TYR A 27 1.665 -5.866 2.160 1.00 0.00 C ATOM 403 CG TYR A 27 2.933 -5.434 2.833 1.00 0.00 C ATOM 404 CD1 TYR A 27 3.713 -4.406 2.257 1.00 0.00 C ATOM 405 CD2 TYR A 27 3.356 -6.057 4.022 1.00 0.00 C ATOM 406 CE1 TYR A 27 4.930 -4.028 2.845 1.00 0.00 C ATOM 407 CE2 TYR A 27 4.574 -5.682 4.614 1.00 0.00 C ATOM 408 CZ TYR A 27 5.370 -4.691 4.011 1.00 0.00 C ATOM 409 OH TYR A 27 6.581 -4.394 4.560 1.00 0.00 O ATOM 0 H TYR A 27 0.490 -5.595 0.055 1.00 0.00 H new ATOM 0 HA TYR A 27 2.947 -6.854 0.701 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.125 -4.982 1.822 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.030 -6.368 2.890 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.371 -3.909 1.361 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.746 -6.822 4.479 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.524 -3.238 2.410 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.898 -6.154 5.530 1.00 0.00 H new ATOM 0 HH TYR A 27 6.722 -4.944 5.359 1.00 0.00 H new ATOM 419 N LEU A 28 0.082 -8.366 1.454 1.00 0.00 N ATOM 420 CA LEU A 28 -0.567 -9.660 1.635 1.00 0.00 C ATOM 421 C LEU A 28 -0.193 -10.603 0.490 1.00 0.00 C ATOM 422 O LEU A 28 0.136 -11.755 0.752 1.00 0.00 O ATOM 423 CB LEU A 28 -2.094 -9.450 1.783 1.00 0.00 C ATOM 424 CG LEU A 28 -2.989 -10.616 1.311 1.00 0.00 C ATOM 425 CD1 LEU A 28 -2.876 -11.858 2.209 1.00 0.00 C ATOM 426 CD2 LEU A 28 -4.446 -10.144 1.238 1.00 0.00 C ATOM 0 H LEU A 28 -0.574 -7.585 1.425 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.217 -10.138 2.550 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.313 -9.253 2.832 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.373 -8.556 1.225 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.641 -10.915 0.322 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.528 -12.644 1.827 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.845 -12.212 2.213 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.175 -11.601 3.225 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.079 -10.967 0.905 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.771 -9.813 2.224 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.526 -9.317 0.533 1.00 0.00 H new ATOM 438 N ASN A 29 -0.176 -10.123 -0.761 1.00 0.00 N ATOM 439 CA ASN A 29 0.218 -10.946 -1.904 1.00 0.00 C ATOM 440 C ASN A 29 1.724 -11.284 -1.926 1.00 0.00 C ATOM 441 O ASN A 29 2.135 -12.177 -2.672 1.00 0.00 O ATOM 442 CB ASN A 29 -0.197 -10.239 -3.202 1.00 0.00 C ATOM 443 CG ASN A 29 -0.614 -11.251 -4.256 1.00 0.00 C ATOM 444 OD1 ASN A 29 -1.592 -11.967 -4.093 1.00 0.00 O ATOM 445 ND2 ASN A 29 0.084 -11.342 -5.365 1.00 0.00 N ATOM 0 H ASN A 29 -0.432 -9.166 -1.004 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.300 -11.901 -1.811 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.021 -9.555 -3.002 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.632 -9.638 -3.576 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.190 -12.008 -6.087 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.900 -10.746 -5.504 1.00 0.00 H new ATOM 452 N LEU A 30 2.529 -10.574 -1.118 1.00 0.00 N ATOM 453 CA LEU A 30 3.970 -10.716 -0.979 1.00 0.00 C ATOM 454 C LEU A 30 4.316 -11.725 0.118 1.00 0.00 C ATOM 455 O LEU A 30 4.908 -12.763 -0.159 1.00 0.00 O ATOM 456 CB LEU A 30 4.598 -9.335 -0.675 1.00 0.00 C ATOM 457 CG LEU A 30 5.675 -8.904 -1.701 1.00 0.00 C ATOM 458 CD1 LEU A 30 5.202 -7.702 -2.525 1.00 0.00 C ATOM 459 CD2 LEU A 30 6.999 -8.564 -1.024 1.00 0.00 C ATOM 0 H LEU A 30 2.158 -9.843 -0.511 1.00 0.00 H new ATOM 0 HA LEU A 30 4.380 -11.095 -1.915 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.809 -8.584 -0.652 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.044 -9.359 0.319 1.00 0.00 H new ATOM 0 HG LEU A 30 5.834 -9.754 -2.364 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.978 -7.421 -3.237 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.293 -7.966 -3.065 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.999 -6.863 -1.860 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.728 -8.267 -1.778 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.849 -7.744 -0.322 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.368 -9.438 -0.488 1.00 0.00 H new ATOM 471 N VAL A 31 3.927 -11.428 1.367 1.00 0.00 N ATOM 472 CA VAL A 31 4.162 -12.320 2.511 1.00 0.00 C ATOM 473 C VAL A 31 3.252 -13.552 2.419 1.00 0.00 C ATOM 474 O VAL A 31 3.545 -14.570 3.038 1.00 0.00 O ATOM 475 CB VAL A 31 3.999 -11.565 3.853 1.00 0.00 C ATOM 476 CG1 VAL A 31 4.415 -12.392 5.091 1.00 0.00 C ATOM 477 CG2 VAL A 31 4.829 -10.272 3.870 1.00 0.00 C ATOM 0 H VAL A 31 3.442 -10.565 1.611 1.00 0.00 H new ATOM 0 HA VAL A 31 5.194 -12.671 2.477 1.00 0.00 H new ATOM 0 HB VAL A 31 2.932 -11.354 3.917 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.272 -11.795 5.992 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.802 -13.291 5.150 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.465 -12.673 5.005 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.693 -9.765 4.825 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.883 -10.514 3.734 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.500 -9.618 3.062 1.00 0.00 H new