USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0548 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -1.31 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.91 K(o=-1.9,f=-1.1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 56:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 10.499 -8.741 -1.029 1.00 0.00 N ATOM 26 CA PRO A 2 9.039 -8.538 -0.847 1.00 0.00 C ATOM 27 C PRO A 2 8.609 -7.195 -1.447 1.00 0.00 C ATOM 28 O PRO A 2 9.434 -6.381 -1.816 1.00 0.00 O ATOM 29 CB PRO A 2 8.859 -8.543 0.669 1.00 0.00 C ATOM 30 CG PRO A 2 10.188 -8.134 1.217 1.00 0.00 C ATOM 31 CD PRO A 2 11.230 -8.621 0.245 1.00 0.00 C ATOM 0 HA PRO A 2 8.435 -9.299 -1.342 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.075 -7.850 0.976 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.570 -9.531 1.029 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.242 -7.051 1.331 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.348 -8.567 2.204 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.060 -7.919 0.165 1.00 0.00 H new ATOM 0 HD3 PRO A 2 11.650 -9.577 0.556 1.00 0.00 H new ATOM 39 N TYR A 3 7.324 -6.963 -1.551 1.00 0.00 N ATOM 40 CA TYR A 3 6.832 -5.675 -2.132 1.00 0.00 C ATOM 41 C TYR A 3 7.382 -4.481 -1.349 1.00 0.00 C ATOM 42 O TYR A 3 7.688 -4.589 -0.176 1.00 0.00 O ATOM 43 CB TYR A 3 5.313 -5.748 -2.016 1.00 0.00 C ATOM 44 CG TYR A 3 4.671 -4.939 -3.109 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.020 -5.148 -4.449 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.717 -3.979 -2.777 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.412 -4.389 -5.456 1.00 0.00 C ATOM 48 CE2 TYR A 3 3.110 -3.222 -3.776 1.00 0.00 C ATOM 49 CZ TYR A 3 3.455 -3.424 -5.119 1.00 0.00 C ATOM 50 OH TYR A 3 2.852 -2.673 -6.108 1.00 0.00 O ATOM 0 H TYR A 3 6.593 -7.611 -1.258 1.00 0.00 H new ATOM 0 HA TYR A 3 7.157 -5.539 -3.163 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.985 -6.786 -2.081 1.00 0.00 H new ATOM 0 HB3 TYR A 3 4.997 -5.374 -1.042 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.758 -5.894 -4.705 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.448 -3.822 -1.743 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.680 -4.547 -6.490 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.372 -2.478 -3.515 1.00 0.00 H new ATOM 0 HH TYR A 3 2.212 -2.051 -5.702 1.00 0.00 H new ATOM 60 N THR A 4 7.517 -3.346 -1.993 1.00 0.00 N ATOM 61 CA THR A 4 8.059 -2.145 -1.283 1.00 0.00 C ATOM 62 C THR A 4 7.598 -0.850 -1.964 1.00 0.00 C ATOM 63 O THR A 4 8.383 -0.143 -2.570 1.00 0.00 O ATOM 64 CB THR A 4 9.600 -2.264 -1.343 1.00 0.00 C ATOM 65 OG1 THR A 4 9.992 -3.381 -2.136 1.00 0.00 O ATOM 66 CG2 THR A 4 10.146 -2.436 0.071 1.00 0.00 C ATOM 0 H THR A 4 7.277 -3.200 -2.974 1.00 0.00 H new ATOM 0 HA THR A 4 7.700 -2.107 -0.254 1.00 0.00 H new ATOM 0 HB THR A 4 10.002 -1.357 -1.796 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.970 -3.437 -2.162 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.232 -2.520 0.034 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.870 -1.572 0.675 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.727 -3.339 0.516 1.00 0.00 H new ATOM 74 N ALA A 5 6.334 -0.521 -1.860 1.00 0.00 N ATOM 75 CA ALA A 5 5.828 0.741 -2.487 1.00 0.00 C ATOM 76 C ALA A 5 6.622 1.939 -1.963 1.00 0.00 C ATOM 77 O ALA A 5 6.955 1.997 -0.794 1.00 0.00 O ATOM 78 CB ALA A 5 4.370 0.865 -2.041 1.00 0.00 C ATOM 0 H ALA A 5 5.630 -1.071 -1.368 1.00 0.00 H new ATOM 0 HA ALA A 5 5.927 0.719 -3.572 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.936 1.770 -2.465 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.809 -0.003 -2.387 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.325 0.916 -0.953 1.00 0.00 H new ATOM 84 N ARG A 6 6.919 2.891 -2.809 1.00 0.00 N ATOM 85 CA ARG A 6 7.674 4.086 -2.350 1.00 0.00 C ATOM 86 C ARG A 6 6.760 4.946 -1.474 1.00 0.00 C ATOM 87 O ARG A 6 6.383 6.043 -1.841 1.00 0.00 O ATOM 88 CB ARG A 6 8.072 4.834 -3.626 1.00 0.00 C ATOM 89 CG ARG A 6 9.488 4.421 -4.044 1.00 0.00 C ATOM 90 CD ARG A 6 10.277 5.654 -4.487 1.00 0.00 C ATOM 91 NE ARG A 6 10.897 6.176 -3.231 1.00 0.00 N ATOM 92 CZ ARG A 6 11.975 5.620 -2.712 1.00 0.00 C ATOM 93 NH1 ARG A 6 12.551 4.580 -3.270 1.00 0.00 N ATOM 94 NH2 ARG A 6 12.476 6.113 -1.612 1.00 0.00 N ATOM 0 H ARG A 6 6.669 2.889 -3.798 1.00 0.00 H new ATOM 0 HA ARG A 6 8.553 3.830 -1.758 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.366 4.610 -4.426 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.031 5.910 -3.457 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.995 3.933 -3.212 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.440 3.697 -4.857 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.036 5.395 -5.226 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.626 6.398 -4.946 1.00 0.00 H new ATOM 0 HE ARG A 6 10.477 6.980 -2.765 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.166 4.182 -4.126 1.00 0.00 H new ATOM 0 HH12 ARG A 6 13.384 4.170 -2.847 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.034 6.917 -1.166 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.309 5.694 -1.198 1.00 0.00 H new ATOM 108 N ILE A 7 6.387 4.441 -0.325 1.00 0.00 N ATOM 109 CA ILE A 7 5.479 5.204 0.577 1.00 0.00 C ATOM 110 C ILE A 7 6.118 5.409 1.953 1.00 0.00 C ATOM 111 O ILE A 7 6.011 6.471 2.539 1.00 0.00 O ATOM 112 CB ILE A 7 4.201 4.354 0.682 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.168 5.088 1.549 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.507 2.989 1.300 1.00 0.00 C ATOM 115 CD1 ILE A 7 1.862 4.284 1.611 1.00 0.00 C ATOM 0 H ILE A 7 6.675 3.528 0.026 1.00 0.00 H new ATOM 0 HA ILE A 7 5.269 6.201 0.190 1.00 0.00 H new ATOM 0 HB ILE A 7 3.802 4.200 -0.321 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.563 5.232 2.555 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.975 6.079 1.137 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.589 2.405 1.365 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.230 2.462 0.677 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.921 3.126 2.299 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.137 4.814 2.229 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.461 4.163 0.605 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.059 3.303 2.044 1.00 0.00 H new ATOM 127 N LYS A 8 6.760 4.398 2.480 1.00 0.00 N ATOM 128 CA LYS A 8 7.381 4.536 3.833 1.00 0.00 C ATOM 129 C LYS A 8 8.515 3.524 4.056 1.00 0.00 C ATOM 130 O LYS A 8 8.986 3.370 5.168 1.00 0.00 O ATOM 131 CB LYS A 8 6.227 4.243 4.796 1.00 0.00 C ATOM 132 CG LYS A 8 6.667 4.520 6.240 1.00 0.00 C ATOM 133 CD LYS A 8 6.836 3.200 6.999 1.00 0.00 C ATOM 134 CE LYS A 8 7.705 3.430 8.238 1.00 0.00 C ATOM 135 NZ LYS A 8 7.075 2.611 9.311 1.00 0.00 N ATOM 0 H LYS A 8 6.881 3.488 2.036 1.00 0.00 H new ATOM 0 HA LYS A 8 7.831 5.520 3.970 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.366 4.862 4.544 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.913 3.204 4.695 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.606 5.073 6.243 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.927 5.145 6.741 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.861 2.810 7.293 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.297 2.453 6.352 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.735 3.121 8.060 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.731 4.485 8.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.616 2.718 10.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.098 2.932 9.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.071 1.611 9.027 1.00 0.00 H new ATOM 149 N GLY A 9 8.942 2.806 3.038 1.00 0.00 N ATOM 150 CA GLY A 9 10.015 1.788 3.245 1.00 0.00 C ATOM 151 C GLY A 9 9.480 0.731 4.214 1.00 0.00 C ATOM 152 O GLY A 9 10.222 0.103 4.945 1.00 0.00 O ATOM 0 H GLY A 9 8.594 2.884 2.082 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.294 1.329 2.296 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.913 2.256 3.649 1.00 0.00 H new ATOM 156 N ARG A 10 8.180 0.553 4.227 1.00 0.00 N ATOM 157 CA ARG A 10 7.557 -0.433 5.143 1.00 0.00 C ATOM 158 C ARG A 10 7.625 -1.839 4.541 1.00 0.00 C ATOM 159 O ARG A 10 7.471 -2.821 5.243 1.00 0.00 O ATOM 160 CB ARG A 10 6.090 0.040 5.284 1.00 0.00 C ATOM 161 CG ARG A 10 5.206 -1.087 5.841 1.00 0.00 C ATOM 162 CD ARG A 10 3.813 -0.540 6.165 1.00 0.00 C ATOM 163 NE ARG A 10 2.987 -1.744 6.502 1.00 0.00 N ATOM 164 CZ ARG A 10 1.672 -1.673 6.584 1.00 0.00 C ATOM 165 NH1 ARG A 10 1.031 -0.546 6.379 1.00 0.00 N ATOM 166 NH2 ARG A 10 0.994 -2.748 6.879 1.00 0.00 N ATOM 0 H ARG A 10 7.524 1.059 3.632 1.00 0.00 H new ATOM 0 HA ARG A 10 8.063 -0.488 6.107 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.044 0.905 5.945 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.711 0.360 4.313 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.129 -1.895 5.114 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.659 -1.508 6.738 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.849 0.159 7.000 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.394 -0.000 5.315 1.00 0.00 H new ATOM 0 HE ARG A 10 3.451 -2.637 6.671 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.550 0.302 6.150 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.014 -0.518 6.448 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.481 -3.629 7.043 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.023 -2.707 6.946 1.00 0.00 H new ATOM 180 N THR A 11 7.810 -1.945 3.247 1.00 0.00 N ATOM 181 CA THR A 11 7.831 -3.287 2.591 1.00 0.00 C ATOM 182 C THR A 11 6.427 -3.896 2.735 1.00 0.00 C ATOM 183 O THR A 11 5.737 -3.640 3.704 1.00 0.00 O ATOM 184 CB THR A 11 8.943 -4.117 3.307 1.00 0.00 C ATOM 185 OG1 THR A 11 9.948 -4.464 2.367 1.00 0.00 O ATOM 186 CG2 THR A 11 8.377 -5.402 3.923 1.00 0.00 C ATOM 0 H THR A 11 7.948 -1.155 2.616 1.00 0.00 H new ATOM 0 HA THR A 11 8.062 -3.255 1.526 1.00 0.00 H new ATOM 0 HB THR A 11 9.358 -3.504 4.107 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.648 -4.984 2.814 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.179 -5.955 4.413 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.611 -5.148 4.656 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.938 -6.019 3.139 1.00 0.00 H new ATOM 194 N PHE A 12 5.998 -4.682 1.787 1.00 0.00 N ATOM 195 CA PHE A 12 4.635 -5.270 1.895 1.00 0.00 C ATOM 196 C PHE A 12 4.619 -6.729 1.451 1.00 0.00 C ATOM 197 O PHE A 12 5.012 -7.067 0.353 1.00 0.00 O ATOM 198 CB PHE A 12 3.766 -4.380 1.002 1.00 0.00 C ATOM 199 CG PHE A 12 3.211 -3.269 1.857 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.013 -2.169 2.196 1.00 0.00 C ATOM 201 CD2 PHE A 12 1.909 -3.364 2.342 1.00 0.00 C ATOM 202 CE1 PHE A 12 3.498 -1.157 3.019 1.00 0.00 C ATOM 203 CE2 PHE A 12 1.396 -2.363 3.170 1.00 0.00 C ATOM 204 CZ PHE A 12 2.187 -1.260 3.506 1.00 0.00 C ATOM 0 H PHE A 12 6.525 -4.940 0.952 1.00 0.00 H new ATOM 0 HA PHE A 12 4.269 -5.291 2.921 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.355 -3.972 0.181 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.957 -4.960 0.557 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.025 -2.102 1.824 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.295 -4.213 2.078 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.107 -0.303 3.276 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.388 -2.441 3.551 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.787 -0.485 4.143 1.00 0.00 H new ATOM 214 N SER A 13 4.156 -7.598 2.314 1.00 0.00 N ATOM 215 CA SER A 13 4.096 -9.047 1.966 1.00 0.00 C ATOM 216 C SER A 13 3.173 -9.253 0.765 1.00 0.00 C ATOM 217 O SER A 13 3.319 -10.203 0.019 1.00 0.00 O ATOM 218 CB SER A 13 3.526 -9.741 3.203 1.00 0.00 C ATOM 219 OG SER A 13 4.555 -9.895 4.172 1.00 0.00 O ATOM 0 H SER A 13 3.816 -7.364 3.247 1.00 0.00 H new ATOM 0 HA SER A 13 5.074 -9.447 1.698 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.706 -9.155 3.617 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.117 -10.714 2.932 1.00 0.00 H new ATOM 0 HG SER A 13 4.192 -10.338 4.967 1.00 0.00 H new ATOM 225 N ASN A 14 2.225 -8.364 0.570 1.00 0.00 N ATOM 226 CA ASN A 14 1.300 -8.514 -0.586 1.00 0.00 C ATOM 227 C ASN A 14 0.866 -7.156 -1.131 1.00 0.00 C ATOM 228 O ASN A 14 0.686 -6.205 -0.394 1.00 0.00 O ATOM 229 CB ASN A 14 0.098 -9.284 -0.044 1.00 0.00 C ATOM 230 CG ASN A 14 0.484 -10.749 0.170 1.00 0.00 C ATOM 231 OD1 ASN A 14 0.323 -11.567 -0.714 1.00 0.00 O ATOM 232 ND2 ASN A 14 0.991 -11.117 1.315 1.00 0.00 N ATOM 0 H ASN A 14 2.058 -7.549 1.160 1.00 0.00 H new ATOM 0 HA ASN A 14 1.781 -9.034 -1.414 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.235 -8.844 0.896 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.736 -9.215 -0.742 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.252 -12.091 1.468 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.126 -10.430 2.057 1.00 0.00 H new ATOM 239 N GLU A 15 0.685 -7.072 -2.425 1.00 0.00 N ATOM 240 CA GLU A 15 0.248 -5.785 -3.042 1.00 0.00 C ATOM 241 C GLU A 15 -1.138 -5.412 -2.523 1.00 0.00 C ATOM 242 O GLU A 15 -1.494 -4.251 -2.451 1.00 0.00 O ATOM 243 CB GLU A 15 0.219 -6.044 -4.552 1.00 0.00 C ATOM 244 CG GLU A 15 -0.176 -4.758 -5.296 1.00 0.00 C ATOM 245 CD GLU A 15 -1.566 -4.920 -5.917 1.00 0.00 C ATOM 246 OE1 GLU A 15 -2.463 -5.349 -5.210 1.00 0.00 O ATOM 247 OE2 GLU A 15 -1.708 -4.614 -7.089 1.00 0.00 O ATOM 0 H GLU A 15 0.822 -7.841 -3.081 1.00 0.00 H new ATOM 0 HA GLU A 15 0.915 -4.958 -2.798 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.198 -6.384 -4.890 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.491 -6.839 -4.780 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.172 -3.913 -4.607 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.556 -4.538 -6.073 1.00 0.00 H new ATOM 254 N LYS A 16 -1.913 -6.394 -2.143 1.00 0.00 N ATOM 255 CA LYS A 16 -3.275 -6.116 -1.603 1.00 0.00 C ATOM 256 C LYS A 16 -3.149 -5.266 -0.340 1.00 0.00 C ATOM 257 O LYS A 16 -3.873 -4.309 -0.146 1.00 0.00 O ATOM 258 CB LYS A 16 -3.875 -7.481 -1.271 1.00 0.00 C ATOM 259 CG LYS A 16 -4.653 -8.006 -2.480 1.00 0.00 C ATOM 260 CD LYS A 16 -6.044 -7.364 -2.513 1.00 0.00 C ATOM 261 CE LYS A 16 -6.049 -6.181 -3.492 1.00 0.00 C ATOM 262 NZ LYS A 16 -6.982 -6.582 -4.582 1.00 0.00 N ATOM 0 H LYS A 16 -1.659 -7.381 -2.184 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.901 -5.573 -2.311 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.084 -8.182 -1.002 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.536 -7.399 -0.408 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.114 -7.778 -3.399 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.743 -9.091 -2.424 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.788 -8.101 -2.816 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.321 -7.023 -1.515 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.384 -5.266 -3.003 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.049 -5.987 -3.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.037 -5.822 -5.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.634 -7.451 -5.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.928 -6.753 -4.184 1.00 0.00 H new ATOM 276 N GLU A 17 -2.205 -5.603 0.502 1.00 0.00 N ATOM 277 CA GLU A 17 -1.989 -4.809 1.744 1.00 0.00 C ATOM 278 C GLU A 17 -1.512 -3.418 1.356 1.00 0.00 C ATOM 279 O GLU A 17 -2.058 -2.416 1.779 1.00 0.00 O ATOM 280 CB GLU A 17 -0.882 -5.531 2.509 1.00 0.00 C ATOM 281 CG GLU A 17 -1.502 -6.476 3.540 1.00 0.00 C ATOM 282 CD GLU A 17 -1.621 -7.879 2.943 1.00 0.00 C ATOM 283 OE1 GLU A 17 -2.119 -7.990 1.834 1.00 0.00 O ATOM 284 OE2 GLU A 17 -1.213 -8.820 3.603 1.00 0.00 O ATOM 0 H GLU A 17 -1.575 -6.396 0.380 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.896 -4.716 2.341 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.255 -6.093 1.817 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.238 -4.806 3.007 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.887 -6.503 4.439 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.485 -6.112 3.837 1.00 0.00 H new ATOM 291 N LEU A 18 -0.491 -3.358 0.539 1.00 0.00 N ATOM 292 CA LEU A 18 0.040 -2.040 0.095 1.00 0.00 C ATOM 293 C LEU A 18 -1.067 -1.257 -0.607 1.00 0.00 C ATOM 294 O LEU A 18 -1.157 -0.056 -0.482 1.00 0.00 O ATOM 295 CB LEU A 18 1.200 -2.365 -0.865 1.00 0.00 C ATOM 296 CG LEU A 18 1.780 -1.095 -1.536 1.00 0.00 C ATOM 297 CD1 LEU A 18 0.892 -0.680 -2.711 1.00 0.00 C ATOM 298 CD2 LEU A 18 1.904 0.076 -0.536 1.00 0.00 C ATOM 0 H LEU A 18 -0.003 -4.170 0.161 1.00 0.00 H new ATOM 0 HA LEU A 18 0.387 -1.423 0.924 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.991 -2.877 -0.316 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.850 -3.053 -1.635 1.00 0.00 H new ATOM 0 HG LEU A 18 2.781 -1.335 -1.894 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.303 0.214 -3.180 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.854 -1.488 -3.441 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.115 -0.469 -2.350 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.315 0.948 -1.046 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.919 0.319 -0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.566 -0.212 0.281 1.00 0.00 H new ATOM 310 N ARG A 19 -1.932 -1.934 -1.326 1.00 0.00 N ATOM 311 CA ARG A 19 -3.060 -1.223 -2.014 1.00 0.00 C ATOM 312 C ARG A 19 -3.852 -0.429 -0.970 1.00 0.00 C ATOM 313 O ARG A 19 -4.133 0.743 -1.139 1.00 0.00 O ATOM 314 CB ARG A 19 -3.922 -2.332 -2.612 1.00 0.00 C ATOM 315 CG ARG A 19 -3.645 -2.449 -4.109 1.00 0.00 C ATOM 316 CD ARG A 19 -4.623 -1.553 -4.867 1.00 0.00 C ATOM 317 NE ARG A 19 -3.944 -1.233 -6.163 1.00 0.00 N ATOM 318 CZ ARG A 19 -4.437 -0.337 -6.995 1.00 0.00 C ATOM 319 NH1 ARG A 19 -5.543 0.318 -6.724 1.00 0.00 N ATOM 320 NH2 ARG A 19 -3.812 -0.096 -8.115 1.00 0.00 N ATOM 0 H ARG A 19 -1.907 -2.944 -1.466 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.722 -0.525 -2.780 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.707 -3.279 -2.118 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.977 -2.117 -2.443 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.618 -2.154 -4.326 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.754 -3.484 -4.432 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.572 -2.061 -5.036 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.843 -0.646 -4.304 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.081 -1.719 -6.407 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.042 0.138 -5.853 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.903 1.006 -7.385 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.953 -0.598 -8.338 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.183 0.595 -8.768 1.00 0.00 H new ATOM 334 N ASP A 20 -4.174 -1.068 0.124 1.00 0.00 N ATOM 335 CA ASP A 20 -4.910 -0.372 1.221 1.00 0.00 C ATOM 336 C ASP A 20 -3.998 0.689 1.827 1.00 0.00 C ATOM 337 O ASP A 20 -4.417 1.801 2.087 1.00 0.00 O ATOM 338 CB ASP A 20 -5.241 -1.458 2.245 1.00 0.00 C ATOM 339 CG ASP A 20 -6.495 -2.213 1.802 1.00 0.00 C ATOM 340 OD1 ASP A 20 -6.533 -2.640 0.660 1.00 0.00 O ATOM 341 OD2 ASP A 20 -7.397 -2.354 2.612 1.00 0.00 O ATOM 0 H ASP A 20 -3.957 -2.048 0.306 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.816 0.126 0.876 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.403 -2.149 2.342 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.401 -1.011 3.226 1.00 0.00 H new ATOM 346 N PHE A 21 -2.740 0.367 2.021 1.00 0.00 N ATOM 347 CA PHE A 21 -1.793 1.379 2.574 1.00 0.00 C ATOM 348 C PHE A 21 -1.686 2.543 1.580 1.00 0.00 C ATOM 349 O PHE A 21 -1.491 3.683 1.953 1.00 0.00 O ATOM 350 CB PHE A 21 -0.448 0.660 2.729 1.00 0.00 C ATOM 351 CG PHE A 21 0.441 1.470 3.651 1.00 0.00 C ATOM 352 CD1 PHE A 21 -0.040 1.902 4.898 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.749 1.787 3.261 1.00 0.00 C ATOM 354 CE1 PHE A 21 0.786 2.648 5.749 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.574 2.531 4.115 1.00 0.00 C ATOM 356 CZ PHE A 21 2.093 2.961 5.357 1.00 0.00 C ATOM 0 H PHE A 21 -2.334 -0.547 1.821 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.119 1.785 3.532 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.600 -0.340 3.135 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.029 0.540 1.756 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.048 1.659 5.201 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.121 1.458 2.302 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.415 2.981 6.707 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.583 2.773 3.814 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.731 3.535 6.013 1.00 0.00 H new ATOM 366 N LEU A 22 -1.851 2.252 0.314 1.00 0.00 N ATOM 367 CA LEU A 22 -1.808 3.319 -0.726 1.00 0.00 C ATOM 368 C LEU A 22 -3.021 4.242 -0.533 1.00 0.00 C ATOM 369 O LEU A 22 -2.988 5.404 -0.884 1.00 0.00 O ATOM 370 CB LEU A 22 -1.880 2.574 -2.069 1.00 0.00 C ATOM 371 CG LEU A 22 -0.671 2.913 -2.961 1.00 0.00 C ATOM 372 CD1 LEU A 22 0.661 2.639 -2.227 1.00 0.00 C ATOM 373 CD2 LEU A 22 -0.743 2.040 -4.219 1.00 0.00 C ATOM 0 H LEU A 22 -2.015 1.311 -0.044 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.913 3.939 -0.674 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.913 1.499 -1.890 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.802 2.840 -2.586 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.704 3.972 -3.217 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.496 2.888 -2.882 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.712 3.250 -1.326 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.716 1.585 -1.954 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.105 2.264 -4.866 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.714 0.988 -3.934 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.671 2.246 -4.752 1.00 0.00 H new ATOM 385 N GLU A 23 -4.085 3.736 0.061 1.00 0.00 N ATOM 386 CA GLU A 23 -5.280 4.599 0.320 1.00 0.00 C ATOM 387 C GLU A 23 -4.874 5.693 1.303 1.00 0.00 C ATOM 388 O GLU A 23 -5.364 6.805 1.249 1.00 0.00 O ATOM 389 CB GLU A 23 -6.337 3.676 0.931 1.00 0.00 C ATOM 390 CG GLU A 23 -7.666 4.427 1.054 1.00 0.00 C ATOM 391 CD GLU A 23 -7.793 5.018 2.460 1.00 0.00 C ATOM 392 OE1 GLU A 23 -7.494 4.310 3.408 1.00 0.00 O ATOM 393 OE2 GLU A 23 -8.186 6.168 2.565 1.00 0.00 O ATOM 0 H GLU A 23 -4.172 2.769 0.374 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.667 5.077 -0.580 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.465 2.790 0.309 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.010 3.332 1.912 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.717 5.221 0.309 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.497 3.750 0.856 1.00 0.00 H new ATOM 400 N THR A 24 -3.936 5.393 2.170 1.00 0.00 N ATOM 401 CA THR A 24 -3.433 6.415 3.126 1.00 0.00 C ATOM 402 C THR A 24 -2.193 7.070 2.513 1.00 0.00 C ATOM 403 O THR A 24 -1.181 7.265 3.155 1.00 0.00 O ATOM 404 CB THR A 24 -3.073 5.642 4.400 1.00 0.00 C ATOM 405 OG1 THR A 24 -2.583 4.351 4.064 1.00 0.00 O ATOM 406 CG2 THR A 24 -4.307 5.501 5.289 1.00 0.00 C ATOM 0 H THR A 24 -3.498 4.476 2.252 1.00 0.00 H new ATOM 0 HA THR A 24 -4.158 7.199 3.344 1.00 0.00 H new ATOM 0 HB THR A 24 -2.300 6.192 4.937 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.824 4.439 3.450 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.044 4.951 6.192 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.674 6.490 5.561 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.085 4.961 4.749 1.00 0.00 H new ATOM 414 N PHE A 25 -2.289 7.394 1.255 1.00 0.00 N ATOM 415 CA PHE A 25 -1.166 8.028 0.514 1.00 0.00 C ATOM 416 C PHE A 25 -1.688 9.281 -0.209 1.00 0.00 C ATOM 417 O PHE A 25 -1.077 9.770 -1.136 1.00 0.00 O ATOM 418 CB PHE A 25 -0.781 6.957 -0.506 1.00 0.00 C ATOM 419 CG PHE A 25 0.680 7.001 -0.899 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.401 8.203 -0.945 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.295 5.807 -1.279 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.739 8.195 -1.362 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.617 5.798 -1.706 1.00 0.00 C ATOM 424 CZ PHE A 25 3.346 6.992 -1.747 1.00 0.00 C ATOM 0 H PHE A 25 -3.126 7.240 0.693 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.333 8.337 1.146 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -1.010 5.974 -0.094 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.394 7.079 -1.399 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.927 9.131 -0.660 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.738 4.882 -1.241 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.302 9.116 -1.387 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.082 4.870 -2.006 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.375 6.986 -2.075 1.00 0.00 H new