USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 185 hydrogens (2 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+ -141:sc= -1.07 (180deg=-3.18!) USER MOD Single : A 4 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0239) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 68:sc= 1.11 USER MOD Single : A 10 LYS NZ :NH3+ 145:sc= -4.68! (180deg=-7.02!) USER MOD Single : A 11 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.141) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.974 F(o=-4.5!,f=-0.97) USER MOD Single : A 23 SER OG : rot -55:sc= 0.331 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.331 -1.804 -2.876 1.00 0.00 N ATOM 2 CA GLY A 1 -16.417 -1.657 -1.744 1.00 0.00 C ATOM 3 C GLY A 1 -15.207 -2.587 -1.820 1.00 0.00 C ATOM 4 O GLY A 1 -14.114 -2.265 -1.368 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.687 -0.869 -3.159 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.827 -2.239 -3.675 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.130 -2.409 -2.600 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.071 -0.625 -1.697 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.960 -1.853 -0.820 1.00 0.00 H new ATOM 10 N ILE A 2 -15.477 -3.759 -2.426 1.00 0.00 N ATOM 11 CA ILE A 2 -14.408 -4.740 -2.557 1.00 0.00 C ATOM 12 C ILE A 2 -13.527 -4.414 -3.774 1.00 0.00 C ATOM 13 O ILE A 2 -12.991 -5.297 -4.432 1.00 0.00 O ATOM 14 CB ILE A 2 -15.021 -6.133 -2.692 1.00 0.00 C ATOM 15 CG1 ILE A 2 -13.952 -7.212 -2.508 1.00 0.00 C ATOM 16 CG2 ILE A 2 -15.706 -6.291 -4.049 1.00 0.00 C ATOM 17 CD1 ILE A 2 -13.377 -7.209 -1.091 1.00 0.00 C ATOM 0 H ILE A 2 -16.381 -4.032 -2.812 1.00 0.00 H new ATOM 0 HA ILE A 2 -13.776 -4.710 -1.669 1.00 0.00 H new ATOM 0 HB ILE A 2 -15.771 -6.252 -1.910 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -14.383 -8.190 -2.723 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -13.148 -7.053 -3.226 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -16.136 -7.290 -4.125 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -16.497 -5.547 -4.146 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -14.974 -6.149 -4.845 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -12.622 -7.990 -1.003 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -12.923 -6.240 -0.885 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -14.176 -7.395 -0.374 1.00 0.00 H new ATOM 29 N GLY A 3 -13.419 -3.092 -4.032 1.00 0.00 N ATOM 30 CA GLY A 3 -12.595 -2.668 -5.150 1.00 0.00 C ATOM 31 C GLY A 3 -11.567 -1.632 -4.712 1.00 0.00 C ATOM 32 O GLY A 3 -10.385 -1.716 -5.023 1.00 0.00 O ATOM 0 H GLY A 3 -13.872 -2.346 -3.504 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.086 -3.531 -5.579 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -13.227 -2.249 -5.933 1.00 0.00 H new ATOM 36 N LYS A 4 -12.104 -0.656 -3.961 1.00 0.00 N ATOM 37 CA LYS A 4 -11.232 0.394 -3.458 1.00 0.00 C ATOM 38 C LYS A 4 -10.416 -0.144 -2.282 1.00 0.00 C ATOM 39 O LYS A 4 -9.243 0.160 -2.117 1.00 0.00 O ATOM 40 CB LYS A 4 -12.066 1.598 -3.021 1.00 0.00 C ATOM 41 CG LYS A 4 -13.298 1.787 -3.906 1.00 0.00 C ATOM 42 CD LYS A 4 -14.443 0.874 -3.464 1.00 0.00 C ATOM 43 CE LYS A 4 -14.976 0.036 -4.623 1.00 0.00 C ATOM 44 NZ LYS A 4 -15.565 0.855 -5.674 1.00 0.00 N ATOM 0 H LYS A 4 -13.088 -0.579 -3.704 1.00 0.00 H new ATOM 0 HA LYS A 4 -10.551 0.712 -4.248 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -12.379 1.466 -1.985 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.452 2.498 -3.056 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -13.622 2.827 -3.865 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.040 1.574 -4.943 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -14.097 0.215 -2.668 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -15.251 1.478 -3.050 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -14.164 -0.559 -5.041 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -15.724 -0.663 -4.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -16.047 0.242 -6.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -16.253 1.514 -5.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -14.817 1.394 -6.154 1.00 0.00 H new ATOM 58 N PHE A 5 -11.125 -0.964 -1.479 1.00 0.00 N ATOM 59 CA PHE A 5 -10.474 -1.553 -0.325 1.00 0.00 C ATOM 60 C PHE A 5 -9.121 -2.135 -0.736 1.00 0.00 C ATOM 61 O PHE A 5 -8.061 -1.621 -0.395 1.00 0.00 O ATOM 62 CB PHE A 5 -11.377 -2.644 0.252 1.00 0.00 C ATOM 63 CG PHE A 5 -10.708 -3.363 1.384 1.00 0.00 C ATOM 64 CD1 PHE A 5 -9.843 -2.667 2.262 1.00 0.00 C ATOM 65 CD2 PHE A 5 -10.931 -4.748 1.583 1.00 0.00 C ATOM 66 CE1 PHE A 5 -9.207 -3.346 3.326 1.00 0.00 C ATOM 67 CE2 PHE A 5 -10.296 -5.427 2.647 1.00 0.00 C ATOM 68 CZ PHE A 5 -9.433 -4.726 3.519 1.00 0.00 C ATOM 0 H PHE A 5 -12.104 -1.216 -1.611 1.00 0.00 H new ATOM 0 HA PHE A 5 -10.303 -0.792 0.436 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -12.309 -2.200 0.601 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -11.636 -3.356 -0.531 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.668 -1.611 2.118 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -11.590 -5.287 0.918 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.548 -2.809 3.992 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -10.470 -6.483 2.794 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.947 -5.245 4.332 1.00 0.00 H new ATOM 78 N LEU A 6 -9.238 -3.239 -1.490 1.00 0.00 N ATOM 79 CA LEU A 6 -8.034 -3.908 -1.952 1.00 0.00 C ATOM 80 C LEU A 6 -7.062 -2.887 -2.544 1.00 0.00 C ATOM 81 O LEU A 6 -5.875 -2.869 -2.242 1.00 0.00 O ATOM 82 CB LEU A 6 -8.409 -4.951 -3.003 1.00 0.00 C ATOM 83 CG LEU A 6 -9.305 -6.043 -2.419 1.00 0.00 C ATOM 84 CD1 LEU A 6 -9.784 -6.986 -3.522 1.00 0.00 C ATOM 85 CD2 LEU A 6 -8.555 -6.827 -1.340 1.00 0.00 C ATOM 0 H LEU A 6 -10.119 -3.666 -1.778 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.547 -4.402 -1.111 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.922 -4.464 -3.833 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.503 -5.401 -3.409 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.175 -5.570 -1.964 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.421 -7.758 -3.090 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.350 -6.421 -4.263 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.923 -7.452 -4.001 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.206 -7.601 -0.934 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.670 -7.290 -1.776 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.254 -6.150 -0.541 1.00 0.00 H new ATOM 97 N HIS A 7 -7.654 -2.045 -3.404 1.00 0.00 N ATOM 98 CA HIS A 7 -6.849 -1.022 -4.052 1.00 0.00 C ATOM 99 C HIS A 7 -6.020 -0.260 -3.015 1.00 0.00 C ATOM 100 O HIS A 7 -4.860 0.067 -3.230 1.00 0.00 O ATOM 101 CB HIS A 7 -7.769 -0.063 -4.801 1.00 0.00 C ATOM 102 CG HIS A 7 -6.960 0.721 -5.809 1.00 0.00 C ATOM 103 ND1 HIS A 7 -6.542 0.222 -6.993 1.00 0.00 N ATOM 104 CD2 HIS A 7 -6.508 2.050 -5.711 1.00 0.00 C ATOM 105 CE1 HIS A 7 -5.858 1.206 -7.601 1.00 0.00 C ATOM 106 NE2 HIS A 7 -5.824 2.320 -6.847 1.00 0.00 N ATOM 0 H HIS A 7 -8.643 -2.054 -3.654 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.164 -1.493 -4.756 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -8.560 -0.619 -5.305 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.254 0.616 -4.100 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.675 2.726 -4.886 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -5.394 1.114 -8.572 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -5.369 3.201 -7.086 1.00 0.00 H new ATOM 114 N SER A 8 -6.698 -0.003 -1.885 1.00 0.00 N ATOM 115 CA SER A 8 -6.031 0.726 -0.821 1.00 0.00 C ATOM 116 C SER A 8 -4.950 -0.142 -0.188 1.00 0.00 C ATOM 117 O SER A 8 -3.778 0.210 -0.143 1.00 0.00 O ATOM 118 CB SER A 8 -7.061 1.144 0.227 1.00 0.00 C ATOM 119 OG SER A 8 -8.056 1.949 -0.353 1.00 0.00 O ATOM 0 H SER A 8 -7.662 -0.278 -1.698 1.00 0.00 H new ATOM 0 HA SER A 8 -5.557 1.617 -1.233 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.515 0.259 0.672 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.568 1.689 1.032 1.00 0.00 H new ATOM 0 HG SER A 8 -8.589 1.412 -0.976 1.00 0.00 H new ATOM 125 N ALA A 9 -5.430 -1.296 0.294 1.00 0.00 N ATOM 126 CA ALA A 9 -4.513 -2.221 0.933 1.00 0.00 C ATOM 127 C ALA A 9 -3.198 -2.303 0.148 1.00 0.00 C ATOM 128 O ALA A 9 -2.119 -2.437 0.712 1.00 0.00 O ATOM 129 CB ALA A 9 -5.171 -3.593 1.002 1.00 0.00 C ATOM 0 H ALA A 9 -6.405 -1.594 0.253 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.284 -1.870 1.939 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.492 -4.299 1.481 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.092 -3.526 1.581 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.401 -3.937 -0.006 1.00 0.00 H new ATOM 135 N LYS A 10 -3.367 -2.212 -1.183 1.00 0.00 N ATOM 136 CA LYS A 10 -2.200 -2.292 -2.043 1.00 0.00 C ATOM 137 C LYS A 10 -1.488 -0.941 -2.098 1.00 0.00 C ATOM 138 O LYS A 10 -0.278 -0.843 -1.940 1.00 0.00 O ATOM 139 CB LYS A 10 -2.640 -2.729 -3.439 1.00 0.00 C ATOM 140 CG LYS A 10 -1.448 -2.938 -4.375 1.00 0.00 C ATOM 141 CD LYS A 10 -1.866 -2.890 -5.847 1.00 0.00 C ATOM 142 CE LYS A 10 -3.000 -3.873 -6.164 1.00 0.00 C ATOM 143 NZ LYS A 10 -4.240 -3.548 -5.467 1.00 0.00 N ATOM 0 H LYS A 10 -4.261 -2.089 -1.659 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.499 -3.024 -1.642 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.211 -3.655 -3.366 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.306 -1.976 -3.862 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.698 -2.171 -4.185 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.982 -3.900 -4.161 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.184 -1.878 -6.099 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.004 -3.118 -6.474 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.182 -3.876 -7.239 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.688 -4.881 -5.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.051 -3.781 -6.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.298 -4.098 -4.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.256 -2.533 -5.243 1.00 0.00 H new ATOM 157 N LYS A 11 -2.320 0.086 -2.332 1.00 0.00 N ATOM 158 CA LYS A 11 -1.760 1.424 -2.411 1.00 0.00 C ATOM 159 C LYS A 11 -1.005 1.737 -1.120 1.00 0.00 C ATOM 160 O LYS A 11 0.209 1.903 -1.104 1.00 0.00 O ATOM 161 CB LYS A 11 -2.879 2.441 -2.639 1.00 0.00 C ATOM 162 CG LYS A 11 -2.356 3.708 -3.317 1.00 0.00 C ATOM 163 CD LYS A 11 -3.498 4.627 -3.750 1.00 0.00 C ATOM 164 CE LYS A 11 -2.989 5.816 -4.565 1.00 0.00 C ATOM 165 NZ LYS A 11 -1.996 6.601 -3.843 1.00 0.00 N ATOM 0 H LYS A 11 -3.329 0.016 -2.462 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.064 1.481 -3.248 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.659 1.993 -3.255 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.336 2.700 -1.684 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.698 4.243 -2.632 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.758 3.436 -4.187 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.216 4.060 -4.343 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.027 4.990 -2.869 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.555 5.455 -5.497 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.830 6.456 -4.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.770 7.459 -4.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.376 6.870 -2.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.133 6.035 -3.714 1.00 0.00 H new ATOM 179 N PHE A 12 -1.809 1.801 -0.044 1.00 0.00 N ATOM 180 CA PHE A 12 -1.217 2.089 1.252 1.00 0.00 C ATOM 181 C PHE A 12 -0.060 1.124 1.529 1.00 0.00 C ATOM 182 O PHE A 12 0.972 1.494 2.075 1.00 0.00 O ATOM 183 CB PHE A 12 -2.287 1.964 2.336 1.00 0.00 C ATOM 184 CG PHE A 12 -1.849 2.632 3.605 1.00 0.00 C ATOM 185 CD1 PHE A 12 -2.025 4.028 3.773 1.00 0.00 C ATOM 186 CD2 PHE A 12 -1.253 1.879 4.645 1.00 0.00 C ATOM 187 CE1 PHE A 12 -1.609 4.662 4.965 1.00 0.00 C ATOM 188 CE2 PHE A 12 -0.838 2.513 5.839 1.00 0.00 C ATOM 189 CZ PHE A 12 -1.016 3.905 5.998 1.00 0.00 C ATOM 0 H PHE A 12 -2.820 1.663 -0.051 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.824 3.106 1.254 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.217 2.413 1.987 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.494 0.911 2.528 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.480 4.611 2.985 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.114 0.815 4.526 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.745 5.727 5.086 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.385 1.933 6.629 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.699 4.390 6.909 1.00 0.00 H new ATOM 199 N GLY A 13 -0.306 -0.132 1.115 1.00 0.00 N ATOM 200 CA GLY A 13 0.714 -1.150 1.322 1.00 0.00 C ATOM 201 C GLY A 13 1.999 -0.858 0.542 1.00 0.00 C ATOM 202 O GLY A 13 3.098 -1.198 0.962 1.00 0.00 O ATOM 0 H GLY A 13 -1.162 -0.447 0.658 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.945 -1.217 2.385 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.321 -2.121 1.019 1.00 0.00 H new ATOM 206 N LYS A 14 1.786 -0.207 -0.617 1.00 0.00 N ATOM 207 CA LYS A 14 2.931 0.120 -1.450 1.00 0.00 C ATOM 208 C LYS A 14 3.814 1.146 -0.741 1.00 0.00 C ATOM 209 O LYS A 14 5.031 1.024 -0.687 1.00 0.00 O ATOM 210 CB LYS A 14 2.446 0.663 -2.793 1.00 0.00 C ATOM 211 CG LYS A 14 3.608 1.170 -3.646 1.00 0.00 C ATOM 212 CD LYS A 14 4.662 0.084 -3.864 1.00 0.00 C ATOM 213 CE LYS A 14 5.720 0.523 -4.876 1.00 0.00 C ATOM 214 NZ LYS A 14 6.717 -0.512 -5.120 1.00 0.00 N ATOM 0 H LYS A 14 0.877 0.085 -0.975 1.00 0.00 H new ATOM 0 HA LYS A 14 3.522 -0.779 -1.627 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.913 -0.120 -3.332 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.737 1.473 -2.624 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.231 1.510 -4.610 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.067 2.031 -3.161 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.142 -0.154 -2.915 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.179 -0.828 -4.214 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.234 0.784 -5.816 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.216 1.423 -4.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.412 -0.168 -5.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.201 -0.745 -4.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.250 -1.363 -5.492 1.00 0.00 H new ATOM 228 N ALA A 15 3.116 2.158 -0.203 1.00 0.00 N ATOM 229 CA ALA A 15 3.838 3.206 0.501 1.00 0.00 C ATOM 230 C ALA A 15 4.607 2.616 1.692 1.00 0.00 C ATOM 231 O ALA A 15 5.681 3.081 2.058 1.00 0.00 O ATOM 232 CB ALA A 15 2.850 4.268 0.978 1.00 0.00 C ATOM 0 H ALA A 15 2.102 2.265 -0.242 1.00 0.00 H new ATOM 0 HA ALA A 15 4.559 3.665 -0.176 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.388 5.055 1.506 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.333 4.696 0.119 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.122 3.813 1.650 1.00 0.00 H new ATOM 238 N PHE A 16 3.992 1.561 2.262 1.00 0.00 N ATOM 239 CA PHE A 16 4.625 0.923 3.403 1.00 0.00 C ATOM 240 C PHE A 16 5.954 0.316 2.967 1.00 0.00 C ATOM 241 O PHE A 16 7.019 0.645 3.474 1.00 0.00 O ATOM 242 CB PHE A 16 3.700 -0.154 3.964 1.00 0.00 C ATOM 243 CG PHE A 16 4.327 -0.861 5.129 1.00 0.00 C ATOM 244 CD1 PHE A 16 5.208 -0.173 6.001 1.00 0.00 C ATOM 245 CD2 PHE A 16 4.038 -2.227 5.372 1.00 0.00 C ATOM 246 CE1 PHE A 16 5.791 -0.844 7.101 1.00 0.00 C ATOM 247 CE2 PHE A 16 4.622 -2.896 6.472 1.00 0.00 C ATOM 248 CZ PHE A 16 5.498 -2.205 7.336 1.00 0.00 C ATOM 0 H PHE A 16 3.104 1.158 1.962 1.00 0.00 H new ATOM 0 HA PHE A 16 4.814 1.660 4.184 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.758 0.299 4.275 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.464 -0.876 3.182 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.435 0.868 5.825 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.368 -2.760 4.713 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.461 -0.315 7.762 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.397 -3.937 6.651 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.944 -2.717 8.176 1.00 0.00 H new ATOM 258 N VAL A 17 5.809 -0.593 1.991 1.00 0.00 N ATOM 259 CA VAL A 17 6.993 -1.252 1.469 1.00 0.00 C ATOM 260 C VAL A 17 8.036 -0.205 1.068 1.00 0.00 C ATOM 261 O VAL A 17 9.227 -0.351 1.314 1.00 0.00 O ATOM 262 CB VAL A 17 6.603 -2.106 0.265 1.00 0.00 C ATOM 263 CG1 VAL A 17 7.824 -2.833 -0.295 1.00 0.00 C ATOM 264 CG2 VAL A 17 5.519 -3.109 0.659 1.00 0.00 C ATOM 0 H VAL A 17 4.923 -0.873 1.570 1.00 0.00 H new ATOM 0 HA VAL A 17 7.426 -1.894 2.236 1.00 0.00 H new ATOM 0 HB VAL A 17 6.208 -1.451 -0.512 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.526 -3.437 -1.152 1.00 0.00 H new ATOM 0 HG12 VAL A 17 8.571 -2.103 -0.607 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.247 -3.479 0.474 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.249 -3.712 -0.208 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.894 -3.758 1.450 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.640 -2.573 1.016 1.00 0.00 H new ATOM 274 N GLY A 18 7.501 0.858 0.440 1.00 0.00 N ATOM 275 CA GLY A 18 8.383 1.927 0.002 1.00 0.00 C ATOM 276 C GLY A 18 9.331 2.377 1.111 1.00 0.00 C ATOM 277 O GLY A 18 10.498 2.669 0.881 1.00 0.00 O ATOM 0 H GLY A 18 6.510 0.988 0.237 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.964 1.589 -0.856 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.786 2.776 -0.331 1.00 0.00 H new ATOM 281 N GLU A 19 8.749 2.414 2.324 1.00 0.00 N ATOM 282 CA GLU A 19 9.551 2.830 3.465 1.00 0.00 C ATOM 283 C GLU A 19 10.630 1.783 3.762 1.00 0.00 C ATOM 284 O GLU A 19 11.761 2.105 4.108 1.00 0.00 O ATOM 285 CB GLU A 19 8.648 3.025 4.685 1.00 0.00 C ATOM 286 CG GLU A 19 8.560 4.495 5.094 1.00 0.00 C ATOM 287 CD GLU A 19 7.680 4.632 6.338 1.00 0.00 C ATOM 288 OE1 GLU A 19 8.007 4.027 7.357 1.00 0.00 O ATOM 289 OE2 GLU A 19 6.677 5.342 6.273 1.00 0.00 O ATOM 0 H GLU A 19 7.778 2.173 2.525 1.00 0.00 H new ATOM 0 HA GLU A 19 10.042 3.775 3.233 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.649 2.649 4.463 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.031 2.437 5.519 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.557 4.886 5.297 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.146 5.086 4.277 1.00 0.00 H new ATOM 296 N ILE A 20 10.209 0.515 3.600 1.00 0.00 N ATOM 297 CA ILE A 20 11.143 -0.566 3.861 1.00 0.00 C ATOM 298 C ILE A 20 12.345 -0.448 2.921 1.00 0.00 C ATOM 299 O ILE A 20 13.492 -0.607 3.321 1.00 0.00 O ATOM 300 CB ILE A 20 10.434 -1.907 3.667 1.00 0.00 C ATOM 301 CG1 ILE A 20 9.660 -2.286 4.932 1.00 0.00 C ATOM 302 CG2 ILE A 20 11.439 -3.003 3.316 1.00 0.00 C ATOM 303 CD1 ILE A 20 8.693 -1.182 5.358 1.00 0.00 C ATOM 0 H ILE A 20 9.274 0.234 3.304 1.00 0.00 H new ATOM 0 HA ILE A 20 11.502 -0.504 4.888 1.00 0.00 H new ATOM 0 HB ILE A 20 9.731 -1.806 2.840 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.105 -3.207 4.756 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.362 -2.486 5.741 1.00 0.00 H new ATOM 0 HG21 ILE A 20 10.914 -3.949 3.182 1.00 0.00 H new ATOM 0 HG22 ILE A 20 11.955 -2.741 2.393 1.00 0.00 H new ATOM 0 HG23 ILE A 20 12.166 -3.102 4.122 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.163 -1.490 6.259 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.251 -0.268 5.560 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.974 -1.000 4.559 1.00 0.00 H new ATOM 315 N MET A 21 12.003 -0.162 1.651 1.00 0.00 N ATOM 316 CA MET A 21 13.057 -0.023 0.658 1.00 0.00 C ATOM 317 C MET A 21 14.231 0.751 1.258 1.00 0.00 C ATOM 318 O MET A 21 15.390 0.379 1.126 1.00 0.00 O ATOM 319 CB MET A 21 12.507 0.709 -0.567 1.00 0.00 C ATOM 320 CG MET A 21 13.485 0.665 -1.742 1.00 0.00 C ATOM 321 SD MET A 21 15.021 1.515 -1.345 1.00 0.00 S ATOM 322 CE MET A 21 15.946 1.064 -2.823 1.00 0.00 C ATOM 0 H MET A 21 11.051 -0.030 1.310 1.00 0.00 H new ATOM 0 HA MET A 21 13.408 -1.009 0.354 1.00 0.00 H new ATOM 0 HB2 MET A 21 11.560 0.258 -0.865 1.00 0.00 H new ATOM 0 HB3 MET A 21 12.298 1.747 -0.307 1.00 0.00 H new ATOM 0 HG2 MET A 21 13.697 -0.372 -2.003 1.00 0.00 H new ATOM 0 HG3 MET A 21 13.027 1.126 -2.617 1.00 0.00 H new ATOM 0 HE1 MET A 21 16.944 1.499 -2.774 1.00 0.00 H new ATOM 0 HE2 MET A 21 16.026 -0.021 -2.885 1.00 0.00 H new ATOM 0 HE3 MET A 21 15.429 1.441 -3.705 1.00 0.00 H new ATOM 332 N ASN A 22 13.839 1.848 1.927 1.00 0.00 N ATOM 333 CA ASN A 22 14.846 2.687 2.554 1.00 0.00 C ATOM 334 C ASN A 22 15.780 1.825 3.407 1.00 0.00 C ATOM 335 O ASN A 22 16.986 1.776 3.196 1.00 0.00 O ATOM 336 CB ASN A 22 14.157 3.744 3.420 1.00 0.00 C ATOM 337 CG ASN A 22 15.151 4.844 3.811 1.00 0.00 C ATOM 338 OD1 ASN A 22 16.304 4.368 4.315 1.00 0.00 O flip ATOM 339 ND2 ASN A 22 14.887 6.031 3.669 1.00 0.00 N flip ATOM 0 H ASN A 22 12.873 2.157 2.040 1.00 0.00 H new ATOM 0 HA ASN A 22 15.438 3.186 1.787 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.319 4.179 2.876 1.00 0.00 H new ATOM 0 HB3 ASN A 22 13.748 3.279 4.317 1.00 0.00 H new ATOM 0 HD21 ASN A 22 13.987 6.310 3.278 1.00 0.00 H new ATOM 0 HD22 ASN A 22 15.567 6.741 3.942 1.00 0.00 H new ATOM 346 N SER A 23 15.140 1.162 4.388 1.00 0.00 N ATOM 347 CA SER A 23 15.916 0.313 5.271 1.00 0.00 C ATOM 348 C SER A 23 15.590 -1.154 4.988 1.00 0.00 C ATOM 349 O SER A 23 15.101 -1.885 5.840 1.00 0.00 O ATOM 350 CB SER A 23 15.605 0.658 6.730 1.00 0.00 C ATOM 351 OG SER A 23 16.290 -0.207 7.601 1.00 0.00 O ATOM 0 H SER A 23 14.138 1.201 4.574 1.00 0.00 H new ATOM 0 HA SER A 23 16.979 0.479 5.094 1.00 0.00 H new ATOM 0 HB2 SER A 23 15.891 1.690 6.934 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.532 0.584 6.906 1.00 0.00 H new ATOM 0 HG SER A 23 16.076 -1.136 7.374 1.00 0.00 H new HETATM 357 N NH2 A 24 15.896 -1.527 3.734 1.00 0.00 N TER 360 NH2 A 24