USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 178 hydrogens (15 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 NoAdj-H: A 21 LYN HA : A 21 LYN CA : A 21 LYN N :(H bumps) USER MOD NoAdj-H: A 21 LYN H2 : A 21 LYN N : A 20 LYS C :(H bumps) USER MOD NoAdj-H: A 21 LYN H : A 21 LYN NT : A 21 LYN C :(H bumps) USER MOD NoAdj-H: A 21 LYN H : A 21 LYN N : A 20 LYS C :(H bumps) USER MOD Set 1.1: A 11 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= -0.19 X(o=-0.19,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.391 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0959 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.823 X(o=-0.82,f=-0.59) USER MOD Single : A 17 MET CE :methyl -158:sc= -0.971 (180deg=-1.31) USER MOD Single : A 20 LYS NZ :NH3+ 172:sc= -0.0234 (180deg=-0.113) USER MOD Single : A 21 LYN NZ :NH3+ -133:sc= 0.00995 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.681 3.683 2.327 1.00 0.00 N ATOM 2 CA HIS A 1 1.996 3.697 0.870 1.00 0.00 C ATOM 3 C HIS A 1 3.279 2.901 0.618 1.00 0.00 C ATOM 4 O HIS A 1 3.248 1.805 0.096 1.00 0.00 O ATOM 5 CB HIS A 1 2.191 5.141 0.404 1.00 0.00 C ATOM 6 CG HIS A 1 2.255 5.179 -1.098 1.00 0.00 C ATOM 7 ND1 HIS A 1 2.617 6.322 -1.794 1.00 0.00 N ATOM 8 CD2 HIS A 1 2.006 4.223 -2.052 1.00 0.00 C ATOM 9 CE1 HIS A 1 2.576 6.028 -3.106 1.00 0.00 C ATOM 10 NE2 HIS A 1 2.210 4.761 -3.319 1.00 0.00 N ATOM 0 H1 HIS A 1 0.809 4.224 2.499 1.00 0.00 H new ATOM 0 H2 HIS A 1 1.548 2.701 2.644 1.00 0.00 H new ATOM 0 H3 HIS A 1 2.466 4.114 2.856 1.00 0.00 H new ATOM 0 HA HIS A 1 1.173 3.245 0.316 1.00 0.00 H new ATOM 0 HB2 HIS A 1 1.370 5.763 0.759 1.00 0.00 H new ATOM 0 HB3 HIS A 1 3.108 5.551 0.828 1.00 0.00 H new ATOM 0 HD2 HIS A 1 1.699 3.208 -1.850 1.00 0.00 H new ATOM 0 HE1 HIS A 1 2.810 6.731 -3.892 1.00 0.00 H new ATOM 0 HE2 HIS A 1 2.103 4.289 -4.217 1.00 0.00 H new ATOM 20 N SER A 2 4.406 3.446 0.986 1.00 0.00 N ATOM 21 CA SER A 2 5.691 2.725 0.769 1.00 0.00 C ATOM 22 C SER A 2 5.851 2.400 -0.721 1.00 0.00 C ATOM 23 O SER A 2 4.890 2.368 -1.463 1.00 0.00 O ATOM 24 CB SER A 2 5.689 1.426 1.574 1.00 0.00 C ATOM 25 OG SER A 2 5.448 1.722 2.943 1.00 0.00 O ATOM 0 H SER A 2 4.492 4.361 1.428 1.00 0.00 H new ATOM 0 HA SER A 2 6.519 3.355 1.095 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.921 0.751 1.195 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.645 0.915 1.463 1.00 0.00 H new ATOM 0 HG SER A 2 5.445 0.891 3.462 1.00 0.00 H new ATOM 31 N ASP A 3 7.057 2.160 -1.167 1.00 0.00 N ATOM 32 CA ASP A 3 7.264 1.841 -2.611 1.00 0.00 C ATOM 33 C ASP A 3 8.748 1.536 -2.869 1.00 0.00 C ATOM 34 O ASP A 3 9.458 2.346 -3.430 1.00 0.00 O ATOM 35 CB ASP A 3 6.851 3.049 -3.451 1.00 0.00 C ATOM 36 CG ASP A 3 6.546 2.599 -4.880 1.00 0.00 C ATOM 37 OD1 ASP A 3 5.427 2.177 -5.121 1.00 0.00 O ATOM 38 OD2 ASP A 3 7.437 2.684 -5.710 1.00 0.00 O ATOM 0 H ASP A 3 7.903 2.171 -0.597 1.00 0.00 H new ATOM 0 HA ASP A 3 6.663 0.972 -2.880 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.974 3.526 -3.014 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.649 3.792 -3.455 1.00 0.00 H new ATOM 43 N GLY A 4 9.235 0.387 -2.461 1.00 0.00 N ATOM 44 CA GLY A 4 10.678 0.080 -2.694 1.00 0.00 C ATOM 45 C GLY A 4 11.518 0.987 -1.798 1.00 0.00 C ATOM 46 O GLY A 4 11.506 0.854 -0.591 1.00 0.00 O ATOM 0 H GLY A 4 8.702 -0.340 -1.984 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.883 -0.967 -2.471 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.935 0.239 -3.741 1.00 0.00 H new ATOM 50 N ILE A 5 12.233 1.917 -2.378 1.00 0.00 N ATOM 51 CA ILE A 5 13.066 2.849 -1.559 1.00 0.00 C ATOM 52 C ILE A 5 12.311 3.230 -0.283 1.00 0.00 C ATOM 53 O ILE A 5 12.905 3.526 0.734 1.00 0.00 O ATOM 54 CB ILE A 5 13.379 4.101 -2.384 1.00 0.00 C ATOM 55 CG1 ILE A 5 13.834 5.245 -1.461 1.00 0.00 C ATOM 56 CG2 ILE A 5 12.133 4.516 -3.164 1.00 0.00 C ATOM 57 CD1 ILE A 5 12.620 5.952 -0.845 1.00 0.00 C ATOM 0 H ILE A 5 12.276 2.071 -3.385 1.00 0.00 H new ATOM 0 HA ILE A 5 14.000 2.361 -1.280 1.00 0.00 H new ATOM 0 HB ILE A 5 14.186 3.881 -3.083 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.473 4.851 -0.671 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.431 5.961 -2.026 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.352 5.407 -3.752 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.834 3.706 -3.829 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.323 4.731 -2.467 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.960 6.758 -0.195 1.00 0.00 H new ATOM 0 HD12 ILE A 5 11.997 6.364 -1.639 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.039 5.237 -0.263 1.00 0.00 H new ATOM 69 N PHE A 6 11.007 3.221 -0.323 1.00 0.00 N ATOM 70 CA PHE A 6 10.227 3.574 0.891 1.00 0.00 C ATOM 71 C PHE A 6 9.593 2.310 1.480 1.00 0.00 C ATOM 72 O PHE A 6 8.410 2.077 1.332 1.00 0.00 O ATOM 73 CB PHE A 6 9.127 4.561 0.514 1.00 0.00 C ATOM 74 CG PHE A 6 9.312 5.829 1.303 1.00 0.00 C ATOM 75 CD1 PHE A 6 9.106 5.828 2.686 1.00 0.00 C ATOM 76 CD2 PHE A 6 9.691 7.005 0.650 1.00 0.00 C ATOM 77 CE1 PHE A 6 9.279 7.008 3.418 1.00 0.00 C ATOM 78 CE2 PHE A 6 9.863 8.186 1.380 1.00 0.00 C ATOM 79 CZ PHE A 6 9.657 8.188 2.765 1.00 0.00 C ATOM 0 H PHE A 6 10.450 2.984 -1.144 1.00 0.00 H new ATOM 0 HA PHE A 6 10.890 4.025 1.629 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.163 4.774 -0.554 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.148 4.129 0.720 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.814 4.918 3.189 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.851 7.002 -0.418 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.121 7.009 4.486 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.154 9.095 0.876 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.790 9.099 3.330 1.00 0.00 H new ATOM 89 N THR A 7 10.363 1.494 2.150 1.00 0.00 N ATOM 90 CA THR A 7 9.787 0.256 2.744 1.00 0.00 C ATOM 91 C THR A 7 10.881 -0.506 3.490 1.00 0.00 C ATOM 92 O THR A 7 11.761 0.082 4.086 1.00 0.00 O ATOM 93 CB THR A 7 9.202 -0.625 1.638 1.00 0.00 C ATOM 94 OG1 THR A 7 8.574 -1.758 2.222 1.00 0.00 O ATOM 95 CG2 THR A 7 10.315 -1.085 0.698 1.00 0.00 C ATOM 0 H THR A 7 11.361 1.632 2.310 1.00 0.00 H new ATOM 0 HA THR A 7 8.993 0.524 3.442 1.00 0.00 H new ATOM 0 HB THR A 7 8.469 -0.052 1.070 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.197 -2.323 1.516 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.892 -1.712 -0.087 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.795 -0.215 0.249 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.053 -1.657 1.260 1.00 0.00 H new ATOM 103 N ASP A 8 10.833 -1.810 3.474 1.00 0.00 N ATOM 104 CA ASP A 8 11.871 -2.591 4.195 1.00 0.00 C ATOM 105 C ASP A 8 12.969 -3.019 3.222 1.00 0.00 C ATOM 106 O ASP A 8 14.129 -2.720 3.425 1.00 0.00 O ATOM 107 CB ASP A 8 11.234 -3.828 4.826 1.00 0.00 C ATOM 108 CG ASP A 8 12.319 -4.683 5.484 1.00 0.00 C ATOM 109 OD1 ASP A 8 13.247 -5.065 4.790 1.00 0.00 O ATOM 110 OD2 ASP A 8 12.202 -4.942 6.671 1.00 0.00 O ATOM 0 H ASP A 8 10.123 -2.364 2.995 1.00 0.00 H new ATOM 0 HA ASP A 8 12.309 -1.969 4.976 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.492 -3.530 5.567 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.710 -4.408 4.066 1.00 0.00 H new ATOM 115 N SER A 9 12.615 -3.720 2.174 1.00 0.00 N ATOM 116 CA SER A 9 13.645 -4.169 1.187 1.00 0.00 C ATOM 117 C SER A 9 14.692 -3.065 1.003 1.00 0.00 C ATOM 118 O SER A 9 15.842 -3.218 1.362 1.00 0.00 O ATOM 119 CB SER A 9 12.982 -4.451 -0.158 1.00 0.00 C ATOM 120 OG SER A 9 11.614 -4.070 -0.100 1.00 0.00 O ATOM 0 H SER A 9 11.658 -4.001 1.959 1.00 0.00 H new ATOM 0 HA SER A 9 14.123 -5.076 1.558 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.491 -3.900 -0.949 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.066 -5.510 -0.402 1.00 0.00 H new ATOM 0 HG SER A 9 11.188 -4.249 -0.964 1.00 0.00 H new ATOM 126 N TYR A 10 14.298 -1.950 0.452 1.00 0.00 N ATOM 127 CA TYR A 10 15.262 -0.835 0.252 1.00 0.00 C ATOM 128 C TYR A 10 16.112 -0.662 1.514 1.00 0.00 C ATOM 129 O TYR A 10 17.322 -0.629 1.461 1.00 0.00 O ATOM 130 CB TYR A 10 14.473 0.448 -0.071 1.00 0.00 C ATOM 131 CG TYR A 10 14.641 1.502 1.009 1.00 0.00 C ATOM 132 CD1 TYR A 10 13.761 1.535 2.099 1.00 0.00 C ATOM 133 CD2 TYR A 10 15.675 2.442 0.918 1.00 0.00 C ATOM 134 CE1 TYR A 10 13.915 2.506 3.095 1.00 0.00 C ATOM 135 CE2 TYR A 10 15.829 3.413 1.914 1.00 0.00 C ATOM 136 CZ TYR A 10 14.949 3.445 3.003 1.00 0.00 C ATOM 137 OH TYR A 10 15.101 4.402 3.985 1.00 0.00 O ATOM 0 H TYR A 10 13.348 -1.764 0.131 1.00 0.00 H new ATOM 0 HA TYR A 10 15.933 -1.053 -0.579 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.809 0.850 -1.027 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.416 0.206 -0.181 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.963 0.811 2.171 1.00 0.00 H new ATOM 0 HD2 TYR A 10 16.354 2.418 0.079 1.00 0.00 H new ATOM 0 HE1 TYR A 10 13.236 2.531 3.935 1.00 0.00 H new ATOM 0 HE2 TYR A 10 16.627 4.138 1.843 1.00 0.00 H new ATOM 0 HH TYR A 10 15.867 4.974 3.769 1.00 0.00 H new ATOM 147 N SER A 11 15.486 -0.549 2.646 1.00 0.00 N ATOM 148 CA SER A 11 16.257 -0.373 3.903 1.00 0.00 C ATOM 149 C SER A 11 17.372 -1.421 3.962 1.00 0.00 C ATOM 150 O SER A 11 18.425 -1.192 4.524 1.00 0.00 O ATOM 151 CB SER A 11 15.309 -0.544 5.088 1.00 0.00 C ATOM 152 OG SER A 11 16.034 -0.380 6.300 1.00 0.00 O ATOM 0 H SER A 11 14.472 -0.571 2.757 1.00 0.00 H new ATOM 0 HA SER A 11 16.704 0.620 3.938 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.503 0.188 5.032 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.847 -1.531 5.059 1.00 0.00 H new ATOM 0 HG SER A 11 15.427 -0.488 7.062 1.00 0.00 H new ATOM 158 N ARG A 12 17.146 -2.568 3.384 1.00 0.00 N ATOM 159 CA ARG A 12 18.191 -3.636 3.400 1.00 0.00 C ATOM 160 C ARG A 12 19.097 -3.509 2.165 1.00 0.00 C ATOM 161 O ARG A 12 20.256 -3.870 2.197 1.00 0.00 O ATOM 162 CB ARG A 12 17.519 -5.021 3.433 1.00 0.00 C ATOM 163 CG ARG A 12 16.973 -5.410 2.052 1.00 0.00 C ATOM 164 CD ARG A 12 17.210 -6.903 1.816 1.00 0.00 C ATOM 165 NE ARG A 12 18.617 -7.245 2.166 1.00 0.00 N ATOM 166 CZ ARG A 12 18.876 -8.330 2.843 1.00 0.00 C ATOM 167 NH1 ARG A 12 18.283 -8.542 3.986 1.00 0.00 N ATOM 168 NH2 ARG A 12 19.728 -9.202 2.378 1.00 0.00 N ATOM 0 H ARG A 12 16.283 -2.814 2.900 1.00 0.00 H new ATOM 0 HA ARG A 12 18.806 -3.521 4.293 1.00 0.00 H new ATOM 0 HB2 ARG A 12 18.239 -5.769 3.765 1.00 0.00 H new ATOM 0 HB3 ARG A 12 16.706 -5.016 4.159 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.908 -5.185 1.993 1.00 0.00 H new ATOM 0 HG3 ARG A 12 17.466 -4.825 1.276 1.00 0.00 H new ATOM 0 HD2 ARG A 12 16.520 -7.491 2.421 1.00 0.00 H new ATOM 0 HD3 ARG A 12 17.012 -7.153 0.774 1.00 0.00 H new ATOM 0 HE ARG A 12 19.378 -6.631 1.876 1.00 0.00 H new ATOM 0 HH11 ARG A 12 17.618 -7.860 4.350 1.00 0.00 H new ATOM 0 HH12 ARG A 12 18.485 -9.390 4.516 1.00 0.00 H new ATOM 0 HH21 ARG A 12 20.192 -9.036 1.485 1.00 0.00 H new ATOM 0 HH22 ARG A 12 19.930 -10.050 2.908 1.00 0.00 H new ATOM 182 N TYR A 13 18.580 -2.995 1.079 1.00 0.00 N ATOM 183 CA TYR A 13 19.411 -2.843 -0.150 1.00 0.00 C ATOM 184 C TYR A 13 20.084 -1.466 -0.119 1.00 0.00 C ATOM 185 O TYR A 13 21.260 -1.332 -0.389 1.00 0.00 O ATOM 186 CB TYR A 13 18.509 -3.039 -1.400 1.00 0.00 C ATOM 187 CG TYR A 13 18.395 -1.787 -2.262 1.00 0.00 C ATOM 188 CD1 TYR A 13 19.541 -1.159 -2.768 1.00 0.00 C ATOM 189 CD2 TYR A 13 17.127 -1.269 -2.570 1.00 0.00 C ATOM 190 CE1 TYR A 13 19.422 -0.018 -3.571 1.00 0.00 C ATOM 191 CE2 TYR A 13 17.010 -0.128 -3.372 1.00 0.00 C ATOM 192 CZ TYR A 13 18.157 0.499 -3.871 1.00 0.00 C ATOM 193 OH TYR A 13 18.040 1.623 -4.662 1.00 0.00 O ATOM 0 H TYR A 13 17.616 -2.674 0.991 1.00 0.00 H new ATOM 0 HA TYR A 13 20.197 -3.597 -0.195 1.00 0.00 H new ATOM 0 HB2 TYR A 13 18.909 -3.853 -2.004 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.513 -3.342 -1.077 1.00 0.00 H new ATOM 0 HD1 TYR A 13 20.519 -1.556 -2.538 1.00 0.00 H new ATOM 0 HD2 TYR A 13 16.240 -1.752 -2.187 1.00 0.00 H new ATOM 0 HE1 TYR A 13 20.307 0.463 -3.959 1.00 0.00 H new ATOM 0 HE2 TYR A 13 16.033 0.269 -3.606 1.00 0.00 H new ATOM 0 HH TYR A 13 17.093 1.848 -4.773 1.00 0.00 H new ATOM 203 N ARG A 14 19.349 -0.446 0.216 1.00 0.00 N ATOM 204 CA ARG A 14 19.950 0.920 0.276 1.00 0.00 C ATOM 205 C ARG A 14 21.305 0.845 0.984 1.00 0.00 C ATOM 206 O ARG A 14 22.338 1.114 0.403 1.00 0.00 O ATOM 207 CB ARG A 14 19.025 1.862 1.059 1.00 0.00 C ATOM 208 CG ARG A 14 19.564 3.289 0.975 1.00 0.00 C ATOM 209 CD ARG A 14 19.377 3.986 2.324 1.00 0.00 C ATOM 210 NE ARG A 14 19.348 5.462 2.121 1.00 0.00 N ATOM 211 CZ ARG A 14 18.804 6.234 3.021 1.00 0.00 C ATOM 212 NH1 ARG A 14 18.861 5.906 4.283 1.00 0.00 N ATOM 213 NH2 ARG A 14 18.202 7.334 2.660 1.00 0.00 N ATOM 0 H ARG A 14 18.358 -0.495 0.452 1.00 0.00 H new ATOM 0 HA ARG A 14 20.080 1.300 -0.737 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.015 1.819 0.652 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.963 1.546 2.100 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.620 3.275 0.704 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.042 3.841 0.193 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.450 3.654 2.791 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.189 3.717 3.000 1.00 0.00 H new ATOM 0 HE ARG A 14 19.754 5.869 1.278 1.00 0.00 H new ATOM 0 HH11 ARG A 14 19.331 5.046 4.566 1.00 0.00 H new ATOM 0 HH12 ARG A 14 18.436 6.510 4.987 1.00 0.00 H new ATOM 0 HH21 ARG A 14 18.157 7.591 1.674 1.00 0.00 H new ATOM 0 HH22 ARG A 14 17.777 7.937 3.364 1.00 0.00 H new ATOM 227 N LYS A 15 21.305 0.487 2.240 1.00 0.00 N ATOM 228 CA LYS A 15 22.591 0.400 2.996 1.00 0.00 C ATOM 229 C LYS A 15 23.659 -0.279 2.134 1.00 0.00 C ATOM 230 O LYS A 15 24.760 0.215 1.996 1.00 0.00 O ATOM 231 CB LYS A 15 22.389 -0.415 4.279 1.00 0.00 C ATOM 232 CG LYS A 15 21.923 0.509 5.408 1.00 0.00 C ATOM 233 CD LYS A 15 20.654 1.248 4.978 1.00 0.00 C ATOM 234 CE LYS A 15 19.997 1.887 6.202 1.00 0.00 C ATOM 235 NZ LYS A 15 18.669 2.443 5.820 1.00 0.00 N ATOM 0 H LYS A 15 20.470 0.251 2.777 1.00 0.00 H new ATOM 0 HA LYS A 15 22.915 1.409 3.251 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.652 -1.200 4.111 1.00 0.00 H new ATOM 0 HB3 LYS A 15 23.320 -0.907 4.559 1.00 0.00 H new ATOM 0 HG2 LYS A 15 21.729 -0.072 6.310 1.00 0.00 H new ATOM 0 HG3 LYS A 15 22.708 1.225 5.652 1.00 0.00 H new ATOM 0 HD2 LYS A 15 20.898 2.014 4.242 1.00 0.00 H new ATOM 0 HD3 LYS A 15 19.961 0.555 4.500 1.00 0.00 H new ATOM 0 HE2 LYS A 15 19.879 1.146 6.993 1.00 0.00 H new ATOM 0 HE3 LYS A 15 20.634 2.678 6.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 18.222 2.878 6.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 18.794 3.162 5.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 18.063 1.678 5.461 1.00 0.00 H new ATOM 249 N GLN A 16 23.347 -1.410 1.561 1.00 0.00 N ATOM 250 CA GLN A 16 24.353 -2.121 0.716 1.00 0.00 C ATOM 251 C GLN A 16 25.082 -1.111 -0.174 1.00 0.00 C ATOM 252 O GLN A 16 26.295 -1.065 -0.207 1.00 0.00 O ATOM 253 CB GLN A 16 23.652 -3.162 -0.164 1.00 0.00 C ATOM 254 CG GLN A 16 23.176 -4.335 0.698 1.00 0.00 C ATOM 255 CD GLN A 16 24.322 -4.812 1.593 1.00 0.00 C ATOM 256 OE1 GLN A 16 24.142 -5.001 2.780 1.00 0.00 O ATOM 257 NE2 GLN A 16 25.501 -5.014 1.071 1.00 0.00 N ATOM 0 H GLN A 16 22.441 -1.873 1.640 1.00 0.00 H new ATOM 0 HA GLN A 16 25.072 -2.622 1.364 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.804 -2.707 -0.675 1.00 0.00 H new ATOM 0 HB3 GLN A 16 24.335 -3.519 -0.935 1.00 0.00 H new ATOM 0 HG2 GLN A 16 22.327 -4.029 1.309 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.834 -5.151 0.062 1.00 0.00 H new ATOM 0 HE21 GLN A 16 25.652 -4.855 0.075 1.00 0.00 H new ATOM 0 HE22 GLN A 16 26.272 -5.331 1.659 1.00 0.00 H new ATOM 266 N MET A 17 24.350 -0.308 -0.899 1.00 0.00 N ATOM 267 CA MET A 17 25.005 0.699 -1.794 1.00 0.00 C ATOM 268 C MET A 17 26.191 1.335 -1.069 1.00 0.00 C ATOM 269 O MET A 17 27.334 1.079 -1.388 1.00 0.00 O ATOM 270 CB MET A 17 24.009 1.801 -2.185 1.00 0.00 C ATOM 271 CG MET A 17 23.238 1.381 -3.441 1.00 0.00 C ATOM 272 SD MET A 17 22.592 -0.296 -3.231 1.00 0.00 S ATOM 273 CE MET A 17 22.236 -0.620 -4.976 1.00 0.00 C ATOM 0 H MET A 17 23.330 -0.303 -0.913 1.00 0.00 H new ATOM 0 HA MET A 17 25.347 0.190 -2.695 1.00 0.00 H new ATOM 0 HB2 MET A 17 23.315 1.984 -1.365 1.00 0.00 H new ATOM 0 HB3 MET A 17 24.540 2.735 -2.368 1.00 0.00 H new ATOM 0 HG2 MET A 17 22.419 2.076 -3.625 1.00 0.00 H new ATOM 0 HG3 MET A 17 23.893 1.422 -4.312 1.00 0.00 H new ATOM 0 HE1 MET A 17 21.490 -1.411 -5.054 1.00 0.00 H new ATOM 0 HE2 MET A 17 21.853 0.287 -5.444 1.00 0.00 H new ATOM 0 HE3 MET A 17 23.150 -0.931 -5.482 1.00 0.00 H new ATOM 283 N ALA A 18 25.928 2.165 -0.098 1.00 0.00 N ATOM 284 CA ALA A 18 27.042 2.818 0.646 1.00 0.00 C ATOM 285 C ALA A 18 28.130 1.789 0.944 1.00 0.00 C ATOM 286 O ALA A 18 29.271 1.951 0.558 1.00 0.00 O ATOM 287 CB ALA A 18 26.510 3.395 1.958 1.00 0.00 C ATOM 0 H ALA A 18 24.990 2.419 0.213 1.00 0.00 H new ATOM 0 HA ALA A 18 27.461 3.621 0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 18 27.325 3.873 2.502 1.00 0.00 H new ATOM 0 HB2 ALA A 18 25.736 4.132 1.744 1.00 0.00 H new ATOM 0 HB3 ALA A 18 26.090 2.593 2.564 1.00 0.00 H new ATOM 293 N VAL A 19 27.781 0.738 1.631 1.00 0.00 N ATOM 294 CA VAL A 19 28.788 -0.317 1.964 1.00 0.00 C ATOM 295 C VAL A 19 29.725 -0.532 0.764 1.00 0.00 C ATOM 296 O VAL A 19 30.930 -0.437 0.885 1.00 0.00 O ATOM 297 CB VAL A 19 28.062 -1.629 2.310 1.00 0.00 C ATOM 298 CG1 VAL A 19 28.983 -2.829 2.064 1.00 0.00 C ATOM 299 CG2 VAL A 19 27.655 -1.612 3.787 1.00 0.00 C ATOM 0 H VAL A 19 26.839 0.560 1.979 1.00 0.00 H new ATOM 0 HA VAL A 19 29.379 0.000 2.823 1.00 0.00 H new ATOM 0 HB VAL A 19 27.179 -1.717 1.677 1.00 0.00 H new ATOM 0 HG11 VAL A 19 28.455 -3.750 2.313 1.00 0.00 H new ATOM 0 HG12 VAL A 19 29.278 -2.852 1.015 1.00 0.00 H new ATOM 0 HG13 VAL A 19 29.872 -2.740 2.689 1.00 0.00 H new ATOM 0 HG21 VAL A 19 27.141 -2.541 4.033 1.00 0.00 H new ATOM 0 HG22 VAL A 19 28.545 -1.514 4.409 1.00 0.00 H new ATOM 0 HG23 VAL A 19 26.989 -0.769 3.971 1.00 0.00 H new ATOM 309 N LYS A 20 29.183 -0.821 -0.390 1.00 0.00 N ATOM 310 CA LYS A 20 30.048 -1.039 -1.583 1.00 0.00 C ATOM 311 C LYS A 20 30.460 0.312 -2.169 1.00 0.00 C ATOM 312 O LYS A 20 30.336 1.339 -1.531 1.00 0.00 O ATOM 313 CB LYS A 20 29.274 -1.838 -2.634 1.00 0.00 C ATOM 314 CG LYS A 20 28.604 -3.043 -1.968 1.00 0.00 C ATOM 315 CD LYS A 20 27.529 -3.609 -2.897 1.00 0.00 C ATOM 316 CE LYS A 20 26.356 -2.630 -2.979 1.00 0.00 C ATOM 317 NZ LYS A 20 25.145 -3.345 -3.472 1.00 0.00 N ATOM 0 H LYS A 20 28.181 -0.915 -0.556 1.00 0.00 H new ATOM 0 HA LYS A 20 30.940 -1.593 -1.289 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.522 -1.205 -3.106 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.949 -2.173 -3.421 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.347 -3.809 -1.746 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.159 -2.746 -1.018 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.945 -3.779 -3.890 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.185 -4.575 -2.526 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.161 -2.196 -1.998 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.602 -1.806 -3.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.318 -2.718 -3.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.285 -3.621 -4.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 24.986 -4.196 -2.896 1.00 0.00 H new HETATM 331 N LYN A 21 30.951 0.321 -3.378 1.00 0.00 N HETATM 332 CA LYN A 21 31.371 1.608 -4.001 1.00 0.00 C HETATM 333 CB LYN A 21 32.800 1.942 -3.569 1.00 0.00 C HETATM 334 CG LYN A 21 32.795 2.436 -2.121 1.00 0.00 C HETATM 335 CD LYN A 21 31.895 3.669 -2.004 1.00 0.00 C HETATM 336 CE LYN A 21 32.398 4.562 -0.869 1.00 0.00 C HETATM 337 NZ LYN A 21 31.822 4.093 0.423 1.00 0.00 N HETATM 338 C LYN A 21 31.316 1.477 -5.525 1.00 0.00 C HETATM 339 O LYN A 21 32.270 1.785 -6.211 1.00 0.00 O HETATM 340 NT LYN A 21 30.228 1.028 -6.088 1.00 0.00 N HETATM 0 HZ3 LYN A 21 31.457 4.891 0.943 1.00 0.00 H new HETATM 0 HZ2 LYN A 21 31.066 3.433 0.239 1.00 0.00 H new HETATM 0 HZ1 LYN A 21 32.548 3.633 0.973 1.00 0.00 H new HETATM 0 HG3 LYN A 21 32.438 1.648 -1.458 1.00 0.00 H new HETATM 0 HG2 LYN A 21 33.809 2.682 -1.806 1.00 0.00 H new HETATM 0 HE3 LYN A 21 33.487 4.535 -0.825 1.00 0.00 H new HETATM 0 HE2 LYN A 21 32.112 5.598 -1.053 1.00 0.00 H new HETATM 0 HD3 LYN A 21 31.894 4.222 -2.943 1.00 0.00 H new HETATM 0 HD2 LYN A 21 30.866 3.364 -1.813 1.00 0.00 H new HETATM 0 HB3 LYN A 21 33.434 1.060 -3.661 1.00 0.00 H new HETATM 0 HB2 LYN A 21 33.220 2.706 -4.223 1.00 0.00 H new HETATM 0 HA LYN A 21 30.700 2.404 -3.679 1.00 0.00 H new HETATM 0 H2 LYN A 21 29.224 0.848 -6.087 1.00 0.00 H new TER 356 LYN A 21