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= -0.261 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -2.13 K(o=-2.1,f=-3) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -53:sc= 0.487 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 11.094 -8.610 -1.471 1.00 0.00 N ATOM 26 CA PRO A 2 9.639 -8.443 -1.224 1.00 0.00 C ATOM 27 C PRO A 2 9.146 -7.113 -1.803 1.00 0.00 C ATOM 28 O PRO A 2 9.896 -6.375 -2.413 1.00 0.00 O ATOM 29 CB PRO A 2 9.527 -8.448 0.298 1.00 0.00 C ATOM 30 CG PRO A 2 10.868 -8.005 0.787 1.00 0.00 C ATOM 31 CD PRO A 2 11.878 -8.457 -0.234 1.00 0.00 C ATOM 0 HA PRO A 2 9.035 -9.220 -1.692 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.741 -7.774 0.638 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.279 -9.441 0.672 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.897 -6.922 0.906 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.085 -8.438 1.763 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.676 -7.725 -0.356 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.348 -9.396 0.059 1.00 0.00 H new ATOM 39 N TYR A 3 7.886 -6.809 -1.617 1.00 0.00 N ATOM 40 CA TYR A 3 7.327 -5.535 -2.151 1.00 0.00 C ATOM 41 C TYR A 3 7.824 -4.356 -1.300 1.00 0.00 C ATOM 42 O TYR A 3 8.612 -4.548 -0.393 1.00 0.00 O ATOM 43 CB TYR A 3 5.812 -5.715 -2.047 1.00 0.00 C ATOM 44 CG TYR A 3 5.098 -4.917 -3.112 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.531 -4.949 -4.445 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.987 -4.154 -2.757 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.848 -4.211 -5.419 1.00 0.00 C ATOM 48 CE2 TYR A 3 3.305 -3.417 -3.726 1.00 0.00 C ATOM 49 CZ TYR A 3 3.732 -3.444 -5.059 1.00 0.00 C ATOM 50 OH TYR A 3 3.057 -2.715 -6.017 1.00 0.00 O ATOM 0 H TYR A 3 7.218 -7.394 -1.115 1.00 0.00 H new ATOM 0 HA TYR A 3 7.632 -5.320 -3.175 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.560 -6.771 -2.148 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.471 -5.399 -1.061 1.00 0.00 H new ATOM 0 HD1 TYR A 3 6.390 -5.542 -4.720 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.653 -4.133 -1.730 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.181 -4.233 -6.446 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.446 -2.825 -3.447 1.00 0.00 H new ATOM 0 HH TYR A 3 2.308 -2.241 -5.600 1.00 0.00 H new ATOM 60 N THR A 4 7.395 -3.141 -1.581 1.00 0.00 N ATOM 61 CA THR A 4 7.890 -1.977 -0.761 1.00 0.00 C ATOM 62 C THR A 4 7.122 -0.675 -1.066 1.00 0.00 C ATOM 63 O THR A 4 6.867 0.107 -0.178 1.00 0.00 O ATOM 64 CB THR A 4 9.380 -1.800 -1.130 1.00 0.00 C ATOM 65 OG1 THR A 4 9.686 -2.502 -2.331 1.00 0.00 O ATOM 66 CG2 THR A 4 10.265 -2.327 0.003 1.00 0.00 C ATOM 0 H THR A 4 6.738 -2.907 -2.325 1.00 0.00 H new ATOM 0 HA THR A 4 7.741 -2.179 0.300 1.00 0.00 H new ATOM 0 HB THR A 4 9.571 -0.738 -1.281 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.633 -2.378 -2.550 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.314 -2.199 -0.265 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.054 -1.773 0.918 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.058 -3.385 0.164 1.00 0.00 H new ATOM 74 N ALA A 5 6.786 -0.418 -2.309 1.00 0.00 N ATOM 75 CA ALA A 5 6.068 0.862 -2.672 1.00 0.00 C ATOM 76 C ALA A 5 6.922 2.076 -2.288 1.00 0.00 C ATOM 77 O ALA A 5 7.745 2.016 -1.394 1.00 0.00 O ATOM 78 CB ALA A 5 4.741 0.887 -1.890 1.00 0.00 C ATOM 0 H ALA A 5 6.976 -1.039 -3.096 1.00 0.00 H new ATOM 0 HA ALA A 5 5.885 0.904 -3.746 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.195 1.800 -2.129 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.139 0.021 -2.167 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.948 0.857 -0.820 1.00 0.00 H new ATOM 84 N ARG A 6 6.735 3.176 -2.967 1.00 0.00 N ATOM 85 CA ARG A 6 7.522 4.393 -2.658 1.00 0.00 C ATOM 86 C ARG A 6 6.806 5.244 -1.596 1.00 0.00 C ATOM 87 O ARG A 6 6.688 6.447 -1.739 1.00 0.00 O ATOM 88 CB ARG A 6 7.624 5.133 -4.000 1.00 0.00 C ATOM 89 CG ARG A 6 6.236 5.571 -4.488 1.00 0.00 C ATOM 90 CD ARG A 6 6.390 6.602 -5.609 1.00 0.00 C ATOM 91 NE ARG A 6 6.190 5.828 -6.871 1.00 0.00 N ATOM 92 CZ ARG A 6 4.986 5.486 -7.287 1.00 0.00 C ATOM 93 NH1 ARG A 6 3.907 5.797 -6.605 1.00 0.00 N ATOM 94 NH2 ARG A 6 4.862 4.819 -8.402 1.00 0.00 N ATOM 0 H ARG A 6 6.064 3.279 -3.728 1.00 0.00 H new ATOM 0 HA ARG A 6 8.505 4.167 -2.244 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.268 6.006 -3.891 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.088 4.485 -4.743 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.676 4.708 -4.848 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.667 5.998 -3.662 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.655 7.401 -5.515 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.374 7.070 -5.584 1.00 0.00 H new ATOM 0 HE ARG A 6 7.003 5.558 -7.424 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.988 6.316 -5.730 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.988 5.520 -6.950 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.691 4.568 -8.941 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.936 4.549 -8.734 1.00 0.00 H new ATOM 108 N ILE A 7 6.324 4.630 -0.537 1.00 0.00 N ATOM 109 CA ILE A 7 5.611 5.419 0.514 1.00 0.00 C ATOM 110 C ILE A 7 6.389 5.445 1.835 1.00 0.00 C ATOM 111 O ILE A 7 6.512 6.482 2.463 1.00 0.00 O ATOM 112 CB ILE A 7 4.238 4.753 0.695 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.395 5.595 1.659 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.380 3.336 1.256 1.00 0.00 C ATOM 115 CD1 ILE A 7 1.966 5.040 1.732 1.00 0.00 C ATOM 0 H ILE A 7 6.394 3.628 -0.359 1.00 0.00 H new ATOM 0 HA ILE A 7 5.511 6.461 0.209 1.00 0.00 H new ATOM 0 HB ILE A 7 3.754 4.690 -0.279 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.847 5.588 2.651 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.374 6.632 1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.392 2.890 1.373 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.972 2.731 0.570 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.877 3.377 2.225 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.375 5.645 2.420 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.513 5.070 0.741 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.993 4.010 2.087 1.00 0.00 H new ATOM 127 N LYS A 8 6.893 4.321 2.275 1.00 0.00 N ATOM 128 CA LYS A 8 7.638 4.294 3.572 1.00 0.00 C ATOM 129 C LYS A 8 8.579 3.087 3.673 1.00 0.00 C ATOM 130 O LYS A 8 9.104 2.805 4.734 1.00 0.00 O ATOM 131 CB LYS A 8 6.537 4.172 4.625 1.00 0.00 C ATOM 132 CG LYS A 8 7.138 4.299 6.034 1.00 0.00 C ATOM 133 CD LYS A 8 7.060 2.951 6.761 1.00 0.00 C ATOM 134 CE LYS A 8 6.825 3.189 8.255 1.00 0.00 C ATOM 135 NZ LYS A 8 7.102 1.875 8.900 1.00 0.00 N ATOM 0 H LYS A 8 6.822 3.423 1.796 1.00 0.00 H new ATOM 0 HA LYS A 8 8.267 5.177 3.689 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.787 4.948 4.470 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.030 3.213 4.523 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.176 4.626 5.968 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.600 5.059 6.601 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.252 2.349 6.346 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.983 2.391 6.612 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.486 3.965 8.640 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.803 3.516 8.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.962 1.956 9.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.453 1.157 8.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.084 1.593 8.705 1.00 0.00 H new ATOM 149 N GLY A 9 8.786 2.358 2.602 1.00 0.00 N ATOM 150 CA GLY A 9 9.671 1.160 2.676 1.00 0.00 C ATOM 151 C GLY A 9 9.057 0.162 3.661 1.00 0.00 C ATOM 152 O GLY A 9 9.754 -0.616 4.285 1.00 0.00 O ATOM 0 H GLY A 9 8.380 2.543 1.684 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.775 0.705 1.691 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.671 1.447 3.002 1.00 0.00 H new ATOM 156 N ARG A 10 7.751 0.190 3.808 1.00 0.00 N ATOM 157 CA ARG A 10 7.085 -0.745 4.756 1.00 0.00 C ATOM 158 C ARG A 10 7.344 -2.209 4.327 1.00 0.00 C ATOM 159 O ARG A 10 7.170 -3.119 5.112 1.00 0.00 O ATOM 160 CB ARG A 10 5.574 -0.344 4.734 1.00 0.00 C ATOM 161 CG ARG A 10 4.650 -1.576 4.775 1.00 0.00 C ATOM 162 CD ARG A 10 3.276 -1.177 5.325 1.00 0.00 C ATOM 163 NE ARG A 10 3.223 -1.756 6.705 1.00 0.00 N ATOM 164 CZ ARG A 10 2.081 -1.897 7.349 1.00 0.00 C ATOM 165 NH1 ARG A 10 0.940 -1.530 6.812 1.00 0.00 N ATOM 166 NH2 ARG A 10 2.086 -2.410 8.548 1.00 0.00 N ATOM 0 H ARG A 10 7.124 0.822 3.310 1.00 0.00 H new ATOM 0 HA ARG A 10 7.471 -0.677 5.773 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.357 0.300 5.586 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.366 0.236 3.835 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.544 -1.995 3.775 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.091 -2.352 5.401 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.160 -0.093 5.348 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.473 -1.570 4.702 1.00 0.00 H new ATOM 0 HE ARG A 10 4.090 -2.048 7.157 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.924 -1.125 5.876 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.070 -1.650 7.331 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.966 -2.697 8.976 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.210 -2.525 9.057 1.00 0.00 H new ATOM 180 N THR A 11 7.743 -2.428 3.082 1.00 0.00 N ATOM 181 CA THR A 11 8.023 -3.815 2.532 1.00 0.00 C ATOM 182 C THR A 11 6.729 -4.504 2.062 1.00 0.00 C ATOM 183 O THR A 11 6.717 -5.194 1.065 1.00 0.00 O ATOM 184 CB THR A 11 8.801 -4.616 3.623 1.00 0.00 C ATOM 185 OG1 THR A 11 9.894 -5.285 3.010 1.00 0.00 O ATOM 186 CG2 THR A 11 7.910 -5.654 4.322 1.00 0.00 C ATOM 0 H THR A 11 7.891 -1.681 2.404 1.00 0.00 H new ATOM 0 HA THR A 11 8.645 -3.759 1.639 1.00 0.00 H new ATOM 0 HB THR A 11 9.146 -3.909 4.377 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.390 -5.790 3.688 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.493 -6.187 5.073 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.073 -5.149 4.804 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.531 -6.363 3.586 1.00 0.00 H new ATOM 194 N PHE A 12 5.645 -4.285 2.753 1.00 0.00 N ATOM 195 CA PHE A 12 4.326 -4.872 2.362 1.00 0.00 C ATOM 196 C PHE A 12 4.398 -6.388 2.184 1.00 0.00 C ATOM 197 O PHE A 12 4.998 -6.894 1.256 1.00 0.00 O ATOM 198 CB PHE A 12 3.988 -4.175 1.053 1.00 0.00 C ATOM 199 CG PHE A 12 3.843 -2.711 1.325 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.979 -1.897 1.342 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.587 -2.173 1.580 1.00 0.00 C ATOM 202 CE1 PHE A 12 4.852 -0.537 1.614 1.00 0.00 C ATOM 203 CE2 PHE A 12 2.459 -0.815 1.850 1.00 0.00 C ATOM 204 CZ PHE A 12 3.598 0.006 1.868 1.00 0.00 C ATOM 0 H PHE A 12 5.615 -3.709 3.594 1.00 0.00 H new ATOM 0 HA PHE A 12 3.568 -4.720 3.130 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.773 -4.349 0.317 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.065 -4.577 0.636 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.952 -2.321 1.145 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.713 -2.808 1.568 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.727 0.095 1.628 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.485 -0.392 2.046 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.500 1.061 2.079 1.00 0.00 H new ATOM 214 N SER A 13 3.758 -7.116 3.063 1.00 0.00 N ATOM 215 CA SER A 13 3.754 -8.608 2.950 1.00 0.00 C ATOM 216 C SER A 13 3.207 -9.020 1.577 1.00 0.00 C ATOM 217 O SER A 13 3.569 -10.046 1.035 1.00 0.00 O ATOM 218 CB SER A 13 2.830 -9.098 4.066 1.00 0.00 C ATOM 219 OG SER A 13 3.218 -10.408 4.456 1.00 0.00 O ATOM 0 H SER A 13 3.237 -6.742 3.856 1.00 0.00 H new ATOM 0 HA SER A 13 4.753 -9.034 3.044 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.881 -8.422 4.919 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.795 -9.100 3.723 1.00 0.00 H new ATOM 0 HG SER A 13 2.629 -10.724 5.172 1.00 0.00 H new ATOM 225 N ASN A 14 2.349 -8.206 1.012 1.00 0.00 N ATOM 226 CA ASN A 14 1.782 -8.519 -0.330 1.00 0.00 C ATOM 227 C ASN A 14 1.343 -7.231 -1.028 1.00 0.00 C ATOM 228 O ASN A 14 1.017 -6.251 -0.386 1.00 0.00 O ATOM 229 CB ASN A 14 0.579 -9.422 -0.060 1.00 0.00 C ATOM 230 CG ASN A 14 1.062 -10.836 0.270 1.00 0.00 C ATOM 231 OD1 ASN A 14 1.254 -11.172 1.422 1.00 0.00 O ATOM 232 ND2 ASN A 14 1.268 -11.685 -0.700 1.00 0.00 N ATOM 0 H ASN A 14 2.018 -7.335 1.427 1.00 0.00 H new ATOM 0 HA ASN A 14 2.510 -9.003 -0.981 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.008 -9.025 0.768 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.075 -9.444 -0.932 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.590 -12.630 -0.491 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.107 -11.403 -1.667 1.00 0.00 H new ATOM 239 N GLU A 15 1.333 -7.227 -2.341 1.00 0.00 N ATOM 240 CA GLU A 15 0.914 -5.996 -3.083 1.00 0.00 C ATOM 241 C GLU A 15 -0.506 -5.601 -2.687 1.00 0.00 C ATOM 242 O GLU A 15 -0.864 -4.438 -2.693 1.00 0.00 O ATOM 243 CB GLU A 15 0.988 -6.359 -4.565 1.00 0.00 C ATOM 244 CG GLU A 15 1.130 -5.079 -5.406 1.00 0.00 C ATOM 245 CD GLU A 15 -0.070 -4.939 -6.348 1.00 0.00 C ATOM 246 OE1 GLU A 15 -0.326 -5.873 -7.091 1.00 0.00 O ATOM 247 OE2 GLU A 15 -0.710 -3.902 -6.311 1.00 0.00 O ATOM 0 H GLU A 15 1.596 -8.019 -2.927 1.00 0.00 H new ATOM 0 HA GLU A 15 1.554 -5.144 -2.854 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.836 -7.020 -4.745 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.091 -6.903 -4.861 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.194 -4.209 -4.752 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.054 -5.113 -5.983 1.00 0.00 H new ATOM 254 N LYS A 16 -1.306 -6.565 -2.320 1.00 0.00 N ATOM 255 CA LYS A 16 -2.702 -6.269 -1.888 1.00 0.00 C ATOM 256 C LYS A 16 -2.675 -5.322 -0.683 1.00 0.00 C ATOM 257 O LYS A 16 -3.596 -4.562 -0.455 1.00 0.00 O ATOM 258 CB LYS A 16 -3.305 -7.618 -1.496 1.00 0.00 C ATOM 259 CG LYS A 16 -3.605 -8.429 -2.758 1.00 0.00 C ATOM 260 CD LYS A 16 -5.057 -8.198 -3.182 1.00 0.00 C ATOM 261 CE LYS A 16 -5.952 -9.260 -2.539 1.00 0.00 C ATOM 262 NZ LYS A 16 -7.291 -9.059 -3.160 1.00 0.00 N ATOM 0 H LYS A 16 -1.050 -7.552 -2.301 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.285 -5.786 -2.672 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.613 -8.165 -0.855 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.219 -7.467 -0.922 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.930 -8.134 -3.561 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.434 -9.489 -2.571 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.381 -7.202 -2.879 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.142 -8.245 -4.268 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.574 -10.264 -2.731 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.996 -9.137 -1.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.962 -9.751 -2.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.628 -8.097 -2.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.219 -9.189 -4.189 1.00 0.00 H new ATOM 276 N GLU A 17 -1.608 -5.356 0.076 1.00 0.00 N ATOM 277 CA GLU A 17 -1.489 -4.450 1.256 1.00 0.00 C ATOM 278 C GLU A 17 -1.233 -3.029 0.773 1.00 0.00 C ATOM 279 O GLU A 17 -1.692 -2.070 1.367 1.00 0.00 O ATOM 280 CB GLU A 17 -0.273 -4.956 2.035 1.00 0.00 C ATOM 281 CG GLU A 17 -0.503 -4.749 3.533 1.00 0.00 C ATOM 282 CD GLU A 17 0.245 -5.826 4.320 1.00 0.00 C ATOM 283 OE1 GLU A 17 -0.319 -6.891 4.512 1.00 0.00 O ATOM 284 OE2 GLU A 17 1.370 -5.569 4.716 1.00 0.00 O ATOM 0 H GLU A 17 -0.812 -5.976 -0.073 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.391 -4.445 1.868 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.107 -6.013 1.825 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.623 -4.423 1.717 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.156 -3.760 3.831 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.569 -4.794 3.757 1.00 0.00 H new ATOM 291 N LEU A 18 -0.501 -2.884 -0.308 1.00 0.00 N ATOM 292 CA LEU A 18 -0.214 -1.520 -0.832 1.00 0.00 C ATOM 293 C LEU A 18 -1.527 -0.820 -1.178 1.00 0.00 C ATOM 294 O LEU A 18 -1.621 0.380 -1.112 1.00 0.00 O ATOM 295 CB LEU A 18 0.638 -1.707 -2.102 1.00 0.00 C ATOM 296 CG LEU A 18 1.933 -0.842 -2.078 1.00 0.00 C ATOM 297 CD1 LEU A 18 1.714 0.549 -1.436 1.00 0.00 C ATOM 298 CD2 LEU A 18 3.038 -1.594 -1.324 1.00 0.00 C ATOM 0 H LEU A 18 -0.094 -3.651 -0.844 1.00 0.00 H new ATOM 0 HA LEU A 18 0.311 -0.911 -0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.908 -2.758 -2.204 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.044 -1.444 -2.977 1.00 0.00 H new ATOM 0 HG LEU A 18 2.227 -0.672 -3.114 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.651 1.106 -1.447 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.959 1.096 -2.001 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.378 0.426 -0.407 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.944 -0.988 -1.307 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.713 -1.789 -0.302 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.243 -2.539 -1.826 1.00 0.00 H new ATOM 310 N ARG A 19 -2.538 -1.573 -1.532 1.00 0.00 N ATOM 311 CA ARG A 19 -3.859 -0.956 -1.865 1.00 0.00 C ATOM 312 C ARG A 19 -4.412 -0.272 -0.617 1.00 0.00 C ATOM 313 O ARG A 19 -4.521 0.935 -0.546 1.00 0.00 O ATOM 314 CB ARG A 19 -4.754 -2.127 -2.263 1.00 0.00 C ATOM 315 CG ARG A 19 -4.372 -2.612 -3.663 1.00 0.00 C ATOM 316 CD ARG A 19 -5.296 -1.961 -4.695 1.00 0.00 C ATOM 317 NE ARG A 19 -4.434 -0.994 -5.446 1.00 0.00 N ATOM 318 CZ ARG A 19 -4.837 -0.449 -6.577 1.00 0.00 C ATOM 319 NH1 ARG A 19 -6.010 -0.732 -7.098 1.00 0.00 N ATOM 320 NH2 ARG A 19 -4.052 0.392 -7.194 1.00 0.00 N ATOM 0 H ARG A 19 -2.506 -2.590 -1.605 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.793 -0.211 -2.658 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.648 -2.940 -1.544 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.800 -1.821 -2.246 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.334 -2.359 -3.877 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.453 -3.698 -3.719 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.725 -2.707 -5.364 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.129 -1.451 -4.211 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.515 -0.752 -5.075 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.633 -1.387 -6.626 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.297 -0.296 -7.974 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.139 0.620 -6.800 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.352 0.821 -8.070 1.00 0.00 H new ATOM 334 N ASP A 20 -4.739 -1.051 0.382 1.00 0.00 N ATOM 335 CA ASP A 20 -5.266 -0.477 1.665 1.00 0.00 C ATOM 336 C ASP A 20 -4.309 0.594 2.186 1.00 0.00 C ATOM 337 O ASP A 20 -4.718 1.566 2.793 1.00 0.00 O ATOM 338 CB ASP A 20 -5.330 -1.661 2.631 1.00 0.00 C ATOM 339 CG ASP A 20 -6.638 -2.425 2.411 1.00 0.00 C ATOM 340 OD1 ASP A 20 -7.682 -1.876 2.726 1.00 0.00 O ATOM 341 OD2 ASP A 20 -6.574 -3.545 1.931 1.00 0.00 O ATOM 0 H ASP A 20 -4.664 -2.068 0.367 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.240 -0.003 1.542 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.478 -2.322 2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.270 -1.308 3.661 1.00 0.00 H new ATOM 346 N PHE A 21 -3.043 0.432 1.919 1.00 0.00 N ATOM 347 CA PHE A 21 -2.050 1.448 2.357 1.00 0.00 C ATOM 348 C PHE A 21 -2.114 2.644 1.406 1.00 0.00 C ATOM 349 O PHE A 21 -1.890 3.775 1.792 1.00 0.00 O ATOM 350 CB PHE A 21 -0.694 0.756 2.257 1.00 0.00 C ATOM 351 CG PHE A 21 0.238 1.357 3.280 1.00 0.00 C ATOM 352 CD1 PHE A 21 -0.116 1.364 4.636 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.451 1.915 2.874 1.00 0.00 C ATOM 354 CE1 PHE A 21 0.746 1.927 5.583 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.314 2.481 3.821 1.00 0.00 C ATOM 356 CZ PHE A 21 1.962 2.486 5.176 1.00 0.00 C ATOM 0 H PHE A 21 -2.653 -0.364 1.414 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.234 1.813 3.367 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.804 -0.315 2.430 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.282 0.877 1.255 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.056 0.934 4.950 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.724 1.910 1.829 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.473 1.930 6.628 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.252 2.914 3.506 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.628 2.921 5.906 1.00 0.00 H new ATOM 366 N LEU A 22 -2.432 2.392 0.162 1.00 0.00 N ATOM 367 CA LEU A 22 -2.533 3.494 -0.840 1.00 0.00 C ATOM 368 C LEU A 22 -3.635 4.465 -0.410 1.00 0.00 C ATOM 369 O LEU A 22 -3.580 5.644 -0.699 1.00 0.00 O ATOM 370 CB LEU A 22 -2.880 2.809 -2.169 1.00 0.00 C ATOM 371 CG LEU A 22 -1.727 2.966 -3.174 1.00 0.00 C ATOM 372 CD1 LEU A 22 -0.436 2.336 -2.621 1.00 0.00 C ATOM 373 CD2 LEU A 22 -2.113 2.261 -4.477 1.00 0.00 C ATOM 0 H LEU A 22 -2.628 1.461 -0.205 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.612 4.070 -0.930 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.080 1.751 -1.998 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.791 3.243 -2.581 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.549 4.027 -3.351 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.368 2.457 -3.347 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.161 2.829 -1.689 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.600 1.275 -2.435 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.304 2.364 -5.200 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.291 1.204 -4.280 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.020 2.712 -4.880 1.00 0.00 H new ATOM 385 N GLU A 23 -4.620 3.982 0.317 1.00 0.00 N ATOM 386 CA GLU A 23 -5.698 4.894 0.806 1.00 0.00 C ATOM 387 C GLU A 23 -5.059 5.892 1.768 1.00 0.00 C ATOM 388 O GLU A 23 -5.355 7.071 1.757 1.00 0.00 O ATOM 389 CB GLU A 23 -6.701 3.999 1.531 1.00 0.00 C ATOM 390 CG GLU A 23 -7.734 3.478 0.531 1.00 0.00 C ATOM 391 CD GLU A 23 -7.167 2.266 -0.208 1.00 0.00 C ATOM 392 OE1 GLU A 23 -6.388 2.467 -1.125 1.00 0.00 O ATOM 393 OE2 GLU A 23 -7.522 1.156 0.153 1.00 0.00 O ATOM 0 H GLU A 23 -4.720 3.004 0.589 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.193 5.450 0.010 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.184 3.164 2.004 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -7.197 4.558 2.324 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.652 3.203 1.051 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.994 4.262 -0.181 1.00 0.00 H new ATOM 400 N THR A 24 -4.139 5.415 2.567 1.00 0.00 N ATOM 401 CA THR A 24 -3.409 6.318 3.509 1.00 0.00 C ATOM 402 C THR A 24 -2.061 6.683 2.875 1.00 0.00 C ATOM 403 O THR A 24 -1.016 6.594 3.487 1.00 0.00 O ATOM 404 CB THR A 24 -3.220 5.514 4.804 1.00 0.00 C ATOM 405 OG1 THR A 24 -2.518 6.307 5.749 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.428 4.233 4.526 1.00 0.00 C ATOM 0 H THR A 24 -3.860 4.435 2.608 1.00 0.00 H new ATOM 0 HA THR A 24 -3.944 7.244 3.718 1.00 0.00 H new ATOM 0 HB THR A 24 -4.199 5.243 5.199 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.689 6.640 5.345 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.302 3.674 5.453 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.968 3.621 3.804 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.449 4.491 4.122 1.00 0.00 H new ATOM 414 N PHE A 25 -2.102 7.067 1.629 1.00 0.00 N ATOM 415 CA PHE A 25 -0.865 7.423 0.875 1.00 0.00 C ATOM 416 C PHE A 25 -1.074 8.765 0.179 1.00 0.00 C ATOM 417 O PHE A 25 -0.319 9.702 0.361 1.00 0.00 O ATOM 418 CB PHE A 25 -0.749 6.281 -0.143 1.00 0.00 C ATOM 419 CG PHE A 25 0.598 6.213 -0.842 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.433 7.333 -0.982 1.00 0.00 C ATOM 421 CD2 PHE A 25 0.975 4.997 -1.409 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.642 7.215 -1.682 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.164 4.878 -2.116 1.00 0.00 C ATOM 424 CZ PHE A 25 3.005 5.987 -2.253 1.00 0.00 C ATOM 0 H PHE A 25 -2.963 7.151 1.088 1.00 0.00 H new ATOM 0 HA PHE A 25 0.028 7.527 1.491 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.931 5.334 0.366 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.531 6.396 -0.893 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.145 8.281 -0.552 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.333 4.135 -1.297 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.294 8.070 -1.781 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.439 3.932 -2.559 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.933 5.898 -2.798 1.00 0.00 H new