USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 191 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 ALA N :NH3+ -118:sc= 0.128 (180deg=-0.24) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -158:sc= -0.0143 (180deg=-0.326) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -9.106 5.535 -9.587 1.00 0.00 N ATOM 2 CA ALA A 1 -8.202 6.362 -10.429 1.00 0.00 C ATOM 3 C ALA A 1 -7.182 5.491 -11.154 1.00 0.00 C ATOM 4 O ALA A 1 -7.146 4.275 -10.968 1.00 0.00 O ATOM 5 CB ALA A 1 -7.495 7.404 -9.576 1.00 0.00 C ATOM 0 H1 ALA A 1 -10.085 5.638 -9.923 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.822 4.536 -9.650 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.045 5.851 -8.598 1.00 0.00 H new ATOM 0 HA ALA A 1 -8.807 6.871 -11.179 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -6.836 8.003 -10.205 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.235 8.052 -9.105 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.907 6.905 -8.806 1.00 0.00 H new ATOM 13 N LYS A 2 -6.355 6.121 -11.982 1.00 0.00 N ATOM 14 CA LYS A 2 -5.334 5.402 -12.735 1.00 0.00 C ATOM 15 C LYS A 2 -3.975 5.496 -12.046 1.00 0.00 C ATOM 16 O LYS A 2 -2.934 5.353 -12.687 1.00 0.00 O ATOM 17 CB LYS A 2 -5.237 5.952 -14.159 1.00 0.00 C ATOM 18 CG LYS A 2 -4.856 4.904 -15.191 1.00 0.00 C ATOM 19 CD LYS A 2 -4.258 5.539 -16.437 1.00 0.00 C ATOM 20 CE LYS A 2 -2.741 5.436 -16.442 1.00 0.00 C ATOM 21 NZ LYS A 2 -2.147 6.053 -17.659 1.00 0.00 N ATOM 0 H LYS A 2 -6.372 7.127 -12.148 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.625 4.352 -12.777 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.195 6.391 -14.436 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.500 6.755 -14.180 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.139 4.208 -14.756 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.737 4.324 -15.464 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.660 5.050 -17.324 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.553 6.587 -16.490 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.341 5.926 -15.554 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.448 4.388 -16.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.112 5.962 -17.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.509 5.569 -18.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.405 7.060 -17.699 1.00 0.00 H new ATOM 35 N LYS A 3 -3.991 5.737 -10.738 1.00 0.00 N ATOM 36 CA LYS A 3 -2.759 5.848 -9.967 1.00 0.00 C ATOM 37 C LYS A 3 -3.018 5.607 -8.495 1.00 0.00 C ATOM 38 O LYS A 3 -2.361 6.186 -7.630 1.00 0.00 O ATOM 39 CB LYS A 3 -2.111 7.217 -10.178 1.00 0.00 C ATOM 40 CG LYS A 3 -0.593 7.170 -10.240 1.00 0.00 C ATOM 41 CD LYS A 3 -0.092 7.227 -11.674 1.00 0.00 C ATOM 42 CE LYS A 3 1.417 7.053 -11.744 1.00 0.00 C ATOM 43 NZ LYS A 3 1.911 7.054 -13.149 1.00 0.00 N ATOM 0 H LYS A 3 -4.843 5.859 -10.191 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.070 5.081 -10.322 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.491 7.650 -11.103 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.413 7.881 -9.368 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.179 8.005 -9.675 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.237 6.256 -9.765 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.577 6.447 -12.261 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.370 8.182 -12.120 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.901 7.856 -11.188 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.697 6.117 -11.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.944 6.933 -13.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.468 6.272 -13.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.666 7.957 -13.602 1.00 0.00 H new ATOM 57 N VAL A 4 -3.936 4.695 -8.221 1.00 0.00 N ATOM 58 CA VAL A 4 -4.229 4.314 -6.850 1.00 0.00 C ATOM 59 C VAL A 4 -3.023 3.558 -6.305 1.00 0.00 C ATOM 60 O VAL A 4 -2.914 3.286 -5.110 1.00 0.00 O ATOM 61 CB VAL A 4 -5.484 3.426 -6.753 1.00 0.00 C ATOM 62 CG1 VAL A 4 -5.824 3.138 -5.299 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.658 4.082 -7.463 1.00 0.00 C ATOM 0 H VAL A 4 -4.489 4.207 -8.926 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.427 5.214 -6.269 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.274 2.477 -7.247 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.713 2.510 -5.251 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.989 2.622 -4.825 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.014 4.076 -4.777 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.536 3.440 -7.384 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.870 5.046 -7.001 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.411 4.231 -8.514 1.00 0.00 H new ATOM 73 N PHE A 5 -2.115 3.238 -7.229 1.00 0.00 N ATOM 74 CA PHE A 5 -0.881 2.531 -6.944 1.00 0.00 C ATOM 75 C PHE A 5 -0.211 3.036 -5.677 1.00 0.00 C ATOM 76 O PHE A 5 0.477 2.292 -4.979 1.00 0.00 O ATOM 77 CB PHE A 5 0.050 2.692 -8.148 1.00 0.00 C ATOM 78 CG PHE A 5 1.336 1.923 -8.031 1.00 0.00 C ATOM 79 CD1 PHE A 5 1.336 0.538 -8.066 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.543 2.587 -7.887 1.00 0.00 C ATOM 81 CE1 PHE A 5 2.518 -0.171 -7.960 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.728 1.883 -7.780 1.00 0.00 C ATOM 83 CZ PHE A 5 3.715 0.502 -7.816 1.00 0.00 C ATOM 0 H PHE A 5 -2.227 3.472 -8.216 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.107 1.478 -6.774 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.475 2.368 -9.047 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.281 3.749 -8.277 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.402 0.006 -8.177 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.559 3.666 -7.858 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.505 -1.251 -7.990 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.663 2.412 -7.668 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.639 -0.050 -7.732 1.00 0.00 H new ATOM 93 N LYS A 6 -0.430 4.299 -5.387 1.00 0.00 N ATOM 94 CA LYS A 6 0.136 4.920 -4.197 1.00 0.00 C ATOM 95 C LYS A 6 -0.518 4.347 -2.950 1.00 0.00 C ATOM 96 O LYS A 6 0.160 3.996 -1.985 1.00 0.00 O ATOM 97 CB LYS A 6 -0.046 6.438 -4.244 1.00 0.00 C ATOM 98 CG LYS A 6 1.159 7.211 -3.729 1.00 0.00 C ATOM 99 CD LYS A 6 1.748 8.113 -4.804 1.00 0.00 C ATOM 100 CE LYS A 6 3.268 8.089 -4.782 1.00 0.00 C ATOM 101 NZ LYS A 6 3.823 7.117 -5.764 1.00 0.00 N ATOM 0 H LYS A 6 -0.998 4.924 -5.959 1.00 0.00 H new ATOM 0 HA LYS A 6 1.204 4.705 -4.166 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.249 6.740 -5.272 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.921 6.709 -3.653 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.865 7.813 -2.869 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.920 6.511 -3.383 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.392 7.793 -5.783 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.397 9.134 -4.655 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.650 9.086 -5.003 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.612 7.830 -3.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.862 7.131 -5.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.479 6.162 -5.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.516 7.378 -6.723 1.00 0.00 H new ATOM 115 N ARG A 7 -1.841 4.232 -2.986 1.00 0.00 N ATOM 116 CA ARG A 7 -2.581 3.675 -1.865 1.00 0.00 C ATOM 117 C ARG A 7 -2.147 2.236 -1.623 1.00 0.00 C ATOM 118 O ARG A 7 -2.169 1.749 -0.493 1.00 0.00 O ATOM 119 CB ARG A 7 -4.085 3.731 -2.134 1.00 0.00 C ATOM 120 CG ARG A 7 -4.664 5.134 -2.068 1.00 0.00 C ATOM 121 CD ARG A 7 -4.528 5.729 -0.676 1.00 0.00 C ATOM 122 NE ARG A 7 -5.685 6.543 -0.313 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.989 6.884 0.937 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.226 6.484 1.946 1.00 0.00 N ATOM 125 NH2 ARG A 7 -7.060 7.628 1.179 1.00 0.00 N ATOM 0 H ARG A 7 -2.419 4.516 -3.777 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.367 4.268 -0.976 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.285 3.311 -3.120 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.599 3.101 -1.408 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.154 5.773 -2.789 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.716 5.108 -2.352 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.407 4.926 0.051 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.626 6.340 -0.629 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.296 6.869 -1.062 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.401 5.912 1.766 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.464 6.749 2.902 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.650 7.939 0.407 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.293 7.890 2.137 1.00 0.00 H new ATOM 139 N LEU A 8 -1.739 1.562 -2.698 1.00 0.00 N ATOM 140 CA LEU A 8 -1.286 0.182 -2.605 1.00 0.00 C ATOM 141 C LEU A 8 -0.027 0.095 -1.752 1.00 0.00 C ATOM 142 O LEU A 8 0.159 -0.861 -1.000 1.00 0.00 O ATOM 143 CB LEU A 8 -1.019 -0.386 -4.000 1.00 0.00 C ATOM 144 CG LEU A 8 -1.475 -1.831 -4.209 1.00 0.00 C ATOM 145 CD1 LEU A 8 -2.963 -1.882 -4.518 1.00 0.00 C ATOM 146 CD2 LEU A 8 -0.674 -2.485 -5.326 1.00 0.00 C ATOM 0 H LEU A 8 -1.714 1.952 -3.640 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.070 -0.409 -2.132 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.518 0.246 -4.735 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.051 -0.326 -4.202 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.297 -2.385 -3.287 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.269 -2.918 -4.664 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.522 -1.452 -3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.166 -1.313 -5.425 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.011 -3.513 -5.462 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.821 -1.930 -6.252 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.384 -2.482 -5.065 1.00 0.00 H new ATOM 158 N GLU A 9 0.835 1.103 -1.868 1.00 0.00 N ATOM 159 CA GLU A 9 2.070 1.133 -1.096 1.00 0.00 C ATOM 160 C GLU A 9 1.763 1.290 0.387 1.00 0.00 C ATOM 161 O GLU A 9 2.462 0.740 1.237 1.00 0.00 O ATOM 162 CB GLU A 9 2.976 2.271 -1.575 1.00 0.00 C ATOM 163 CG GLU A 9 4.371 1.813 -1.966 1.00 0.00 C ATOM 164 CD GLU A 9 5.244 1.511 -0.763 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.728 0.930 0.215 1.00 0.00 O ATOM 166 OE2 GLU A 9 6.444 1.856 -0.799 1.00 0.00 O ATOM 0 H GLU A 9 0.700 1.904 -2.485 1.00 0.00 H new ATOM 0 HA GLU A 9 2.594 0.189 -1.246 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.510 2.760 -2.430 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.056 3.018 -0.785 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.296 0.921 -2.589 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.847 2.585 -2.571 1.00 0.00 H new ATOM 173 N LYS A 10 0.704 2.033 0.691 1.00 0.00 N ATOM 174 CA LYS A 10 0.299 2.243 2.073 1.00 0.00 C ATOM 175 C LYS A 10 -0.228 0.944 2.663 1.00 0.00 C ATOM 176 O LYS A 10 -0.012 0.649 3.838 1.00 0.00 O ATOM 177 CB LYS A 10 -0.767 3.338 2.161 1.00 0.00 C ATOM 178 CG LYS A 10 -0.213 4.693 2.570 1.00 0.00 C ATOM 179 CD LYS A 10 -0.218 4.864 4.080 1.00 0.00 C ATOM 180 CE LYS A 10 -0.070 6.325 4.476 1.00 0.00 C ATOM 181 NZ LYS A 10 0.235 6.479 5.925 1.00 0.00 N ATOM 0 H LYS A 10 0.114 2.497 0.001 1.00 0.00 H new ATOM 0 HA LYS A 10 1.168 2.565 2.646 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.260 3.433 1.193 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.530 3.035 2.878 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.805 4.800 2.194 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.807 5.484 2.111 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.147 4.467 4.489 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.595 4.284 4.516 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.725 6.782 3.887 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.990 6.860 4.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.328 7.489 6.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.536 6.066 6.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.126 5.990 6.146 1.00 0.00 H new ATOM 195 N LEU A 11 -0.908 0.160 1.831 1.00 0.00 N ATOM 196 CA LEU A 11 -1.451 -1.118 2.268 1.00 0.00 C ATOM 197 C LEU A 11 -0.330 -2.118 2.513 1.00 0.00 C ATOM 198 O LEU A 11 -0.503 -3.099 3.236 1.00 0.00 O ATOM 199 CB LEU A 11 -2.435 -1.667 1.234 1.00 0.00 C ATOM 200 CG LEU A 11 -3.445 -2.682 1.776 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.840 -2.386 1.248 1.00 0.00 C ATOM 202 CD2 LEU A 11 -3.024 -4.098 1.411 1.00 0.00 C ATOM 0 H LEU A 11 -1.094 0.388 0.854 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.986 -0.959 3.204 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.982 -0.832 0.796 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.869 -2.135 0.429 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.467 -2.598 2.863 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.542 -3.119 1.645 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.143 -1.387 1.560 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.836 -2.440 0.159 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.753 -4.807 1.804 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.972 -4.194 0.326 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.045 -4.309 1.841 1.00 0.00 H new ATOM 214 N PHE A 12 0.824 -1.851 1.917 1.00 0.00 N ATOM 215 CA PHE A 12 1.984 -2.714 2.082 1.00 0.00 C ATOM 216 C PHE A 12 2.612 -2.487 3.449 1.00 0.00 C ATOM 217 O PHE A 12 3.145 -3.411 4.062 1.00 0.00 O ATOM 218 CB PHE A 12 3.010 -2.450 0.978 1.00 0.00 C ATOM 219 CG PHE A 12 4.001 -3.565 0.799 1.00 0.00 C ATOM 220 CD1 PHE A 12 3.631 -4.744 0.172 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.302 -3.433 1.256 1.00 0.00 C ATOM 222 CE1 PHE A 12 4.540 -5.772 0.006 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.216 -4.457 1.093 1.00 0.00 C ATOM 224 CZ PHE A 12 5.834 -5.627 0.467 1.00 0.00 C ATOM 0 H PHE A 12 0.981 -1.043 1.315 1.00 0.00 H new ATOM 0 HA PHE A 12 1.659 -3.752 2.010 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.485 -2.287 0.037 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.548 -1.530 1.206 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.621 -4.861 -0.191 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.606 -2.519 1.745 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.239 -6.687 -0.483 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.227 -4.342 1.455 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.547 -6.428 0.338 1.00 0.00 H new ATOM 234 N SER A 13 2.532 -1.248 3.928 1.00 0.00 N ATOM 235 CA SER A 13 3.078 -0.901 5.232 1.00 0.00 C ATOM 236 C SER A 13 2.281 -1.588 6.333 1.00 0.00 C ATOM 237 O SER A 13 2.823 -1.934 7.383 1.00 0.00 O ATOM 238 CB SER A 13 3.057 0.615 5.434 1.00 0.00 C ATOM 239 OG SER A 13 4.068 1.024 6.338 1.00 0.00 O ATOM 0 H SER A 13 2.095 -0.471 3.432 1.00 0.00 H new ATOM 0 HA SER A 13 4.112 -1.243 5.278 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.198 1.114 4.476 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.082 0.921 5.812 1.00 0.00 H new ATOM 0 HG SER A 13 4.034 1.997 6.448 1.00 0.00 H new ATOM 245 N LYS A 14 0.991 -1.792 6.080 1.00 0.00 N ATOM 246 CA LYS A 14 0.123 -2.450 7.046 1.00 0.00 C ATOM 247 C LYS A 14 0.523 -3.911 7.205 1.00 0.00 C ATOM 248 O LYS A 14 0.419 -4.478 8.293 1.00 0.00 O ATOM 249 CB LYS A 14 -1.339 -2.348 6.605 1.00 0.00 C ATOM 250 CG LYS A 14 -2.332 -2.514 7.744 1.00 0.00 C ATOM 251 CD LYS A 14 -3.714 -2.879 7.228 1.00 0.00 C ATOM 252 CE LYS A 14 -4.516 -1.641 6.860 1.00 0.00 C ATOM 253 NZ LYS A 14 -4.441 -1.343 5.403 1.00 0.00 N ATOM 0 H LYS A 14 0.527 -1.511 5.216 1.00 0.00 H new ATOM 0 HA LYS A 14 0.233 -1.950 8.008 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.500 -1.379 6.132 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.536 -3.108 5.849 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.980 -3.289 8.425 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.389 -1.588 8.317 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.619 -3.525 6.355 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.249 -3.448 7.989 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.557 -1.784 7.148 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.144 -0.786 7.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.001 -0.492 5.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.450 -1.181 5.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.820 -2.148 4.864 1.00 0.00 H new ATOM 267 N ILE A 15 0.993 -4.512 6.116 1.00 0.00 N ATOM 268 CA ILE A 15 1.422 -5.903 6.144 1.00 0.00 C ATOM 269 C ILE A 15 2.661 -6.056 7.015 1.00 0.00 C ATOM 270 O ILE A 15 2.842 -7.074 7.683 1.00 0.00 O ATOM 271 CB ILE A 15 1.724 -6.434 4.729 1.00 0.00 C ATOM 272 CG1 ILE A 15 0.546 -6.158 3.793 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.032 -7.924 4.777 1.00 0.00 C ATOM 274 CD1 ILE A 15 0.781 -6.621 2.372 1.00 0.00 C ATOM 0 H ILE A 15 1.086 -4.058 5.207 1.00 0.00 H new ATOM 0 HA ILE A 15 0.603 -6.488 6.562 1.00 0.00 H new ATOM 0 HB ILE A 15 2.600 -5.913 4.342 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.343 -6.652 4.185 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.339 -5.088 3.788 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.243 -8.284 3.770 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.900 -8.096 5.413 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.174 -8.460 5.182 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.095 -6.393 1.765 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.650 -6.108 1.961 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.958 -7.697 2.364 1.00 0.00 H new ATOM 286 N TRP A 16 3.507 -5.030 7.013 1.00 0.00 N ATOM 287 CA TRP A 16 4.721 -5.046 7.816 1.00 0.00 C ATOM 288 C TRP A 16 4.391 -4.846 9.290 1.00 0.00 C ATOM 289 O TRP A 16 5.208 -5.130 10.166 1.00 0.00 O ATOM 290 CB TRP A 16 5.694 -3.965 7.340 1.00 0.00 C ATOM 291 CG TRP A 16 6.737 -4.479 6.396 1.00 0.00 C ATOM 292 CD1 TRP A 16 6.723 -4.393 5.033 1.00 0.00 C ATOM 293 CD2 TRP A 16 7.947 -5.160 6.744 1.00 0.00 C ATOM 294 NE1 TRP A 16 7.852 -4.979 4.513 1.00 0.00 N ATOM 295 CE2 TRP A 16 8.619 -5.457 5.543 1.00 0.00 C ATOM 296 CE3 TRP A 16 8.529 -5.547 7.955 1.00 0.00 C ATOM 297 CZ2 TRP A 16 9.843 -6.122 5.519 1.00 0.00 C ATOM 298 CZ3 TRP A 16 9.743 -6.207 7.930 1.00 0.00 C ATOM 299 CH2 TRP A 16 10.389 -6.488 6.719 1.00 0.00 C ATOM 0 H TRP A 16 3.373 -4.180 6.465 1.00 0.00 H new ATOM 0 HA TRP A 16 5.197 -6.019 7.696 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.131 -3.170 6.851 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.185 -3.521 8.206 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.940 -3.932 4.450 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.082 -5.047 3.522 1.00 0.00 H new ATOM 0 HE3 TRP A 16 8.039 -5.334 8.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 10.343 -6.341 4.587 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 10.201 -6.511 8.859 1.00 0.00 H new ATOM 0 HH2 TRP A 16 11.338 -7.004 6.733 1.00 0.00 H new ATOM 310 N ASN A 17 3.182 -4.367 9.554 1.00 0.00 N ATOM 311 CA ASN A 17 2.730 -4.140 10.919 1.00 0.00 C ATOM 312 C ASN A 17 2.200 -5.436 11.523 1.00 0.00 C ATOM 313 O ASN A 17 2.280 -5.648 12.733 1.00 0.00 O ATOM 314 CB ASN A 17 1.644 -3.064 10.949 1.00 0.00 C ATOM 315 CG ASN A 17 1.760 -2.159 12.160 1.00 0.00 C ATOM 316 OD1 ASN A 17 2.650 -1.312 12.233 1.00 0.00 O ATOM 317 ND2 ASN A 17 0.859 -2.335 13.119 1.00 0.00 N ATOM 0 H ASN A 17 2.496 -4.128 8.838 1.00 0.00 H new ATOM 0 HA ASN A 17 3.578 -3.797 11.511 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.707 -2.463 10.042 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.664 -3.541 10.948 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.888 -1.756 13.958 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.138 -3.049 13.017 1.00 0.00 H new ATOM 324 N ASP A 18 1.661 -6.302 10.669 1.00 0.00 N ATOM 325 CA ASP A 18 1.123 -7.580 11.115 1.00 0.00 C ATOM 326 C ASP A 18 2.237 -8.608 11.287 1.00 0.00 C ATOM 327 O ASP A 18 2.131 -9.521 12.106 1.00 0.00 O ATOM 328 CB ASP A 18 0.083 -8.097 10.118 1.00 0.00 C ATOM 329 CG ASP A 18 -1.150 -8.653 10.804 1.00 0.00 C ATOM 330 OD1 ASP A 18 -1.084 -9.792 11.311 1.00 0.00 O ATOM 331 OD2 ASP A 18 -2.181 -7.948 10.833 1.00 0.00 O ATOM 0 H ASP A 18 1.586 -6.140 9.665 1.00 0.00 H new ATOM 0 HA ASP A 18 0.642 -7.426 12.081 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.210 -7.287 9.450 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.532 -8.874 9.499 1.00 0.00 H new ATOM 336 N LYS A 19 3.307 -8.453 10.510 1.00 0.00 N ATOM 337 CA LYS A 19 4.439 -9.370 10.580 1.00 0.00 C ATOM 338 C LYS A 19 5.304 -9.072 11.801 1.00 0.00 C ATOM 339 O LYS A 19 6.302 -8.357 11.710 1.00 0.00 O ATOM 340 CB LYS A 19 5.279 -9.273 9.304 1.00 0.00 C ATOM 341 CG LYS A 19 5.143 -10.483 8.395 1.00 0.00 C ATOM 342 CD LYS A 19 3.797 -10.501 7.688 1.00 0.00 C ATOM 343 CE LYS A 19 3.217 -11.905 7.628 1.00 0.00 C ATOM 344 NZ LYS A 19 4.199 -12.889 7.094 1.00 0.00 N ATOM 0 H LYS A 19 3.412 -7.703 9.827 1.00 0.00 H new ATOM 0 HA LYS A 19 4.051 -10.384 10.673 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.986 -8.380 8.753 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.327 -9.150 9.577 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.944 -10.475 7.655 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.259 -11.395 8.981 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.103 -9.842 8.209 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.911 -10.110 6.677 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.903 -12.211 8.626 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.326 -11.903 7.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.693 -13.717 6.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.752 -12.449 6.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.839 -13.189 7.857 1.00 0.00 H new HETATM 358 N NH2 A 20 4.918 -9.624 12.946 1.00 0.00 N TER 361 NH2 A 20