USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 220 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 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -146:sc= -0.527 (180deg=-1.84!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N LEU A 2 -3.325 14.525 -4.857 1.00 0.00 N ATOM 18 CA LEU A 2 -4.548 14.739 -5.616 1.00 0.00 C ATOM 19 C LEU A 2 -5.565 15.500 -4.752 1.00 0.00 C ATOM 20 O LEU A 2 -5.300 16.628 -4.339 1.00 0.00 O ATOM 21 CB LEU A 2 -5.101 13.387 -6.110 1.00 0.00 C ATOM 22 CG LEU A 2 -4.071 12.266 -6.239 1.00 0.00 C ATOM 23 CD1 LEU A 2 -3.911 11.542 -4.912 1.00 0.00 C ATOM 24 CD2 LEU A 2 -4.488 11.294 -7.329 1.00 0.00 C ATOM 0 HA LEU A 2 -4.340 15.348 -6.496 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.884 13.061 -5.425 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.571 13.539 -7.082 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.110 12.702 -6.512 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.174 10.746 -5.018 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.576 12.247 -4.151 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.868 11.113 -4.614 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.746 10.500 -7.411 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.457 10.861 -7.079 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.561 11.823 -8.279 1.00 0.00 H new ATOM 36 N SER A 3 -6.710 14.887 -4.454 1.00 0.00 N ATOM 37 CA SER A 3 -7.720 15.513 -3.618 1.00 0.00 C ATOM 38 C SER A 3 -8.229 14.506 -2.596 1.00 0.00 C ATOM 39 O SER A 3 -8.888 14.865 -1.620 1.00 0.00 O ATOM 40 CB SER A 3 -8.878 16.033 -4.476 1.00 0.00 C ATOM 41 OG SER A 3 -9.196 17.373 -4.144 1.00 0.00 O ATOM 0 H SER A 3 -6.957 13.954 -4.783 1.00 0.00 H new ATOM 0 HA SER A 3 -7.276 16.360 -3.096 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.610 15.970 -5.531 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.754 15.401 -4.331 1.00 0.00 H new ATOM 0 HG SER A 3 -9.937 17.682 -4.706 1.00 0.00 H new ATOM 47 N ARG A 4 -7.926 13.234 -2.848 1.00 0.00 N ATOM 48 CA ARG A 4 -8.351 12.150 -1.987 1.00 0.00 C ATOM 49 C ARG A 4 -7.162 11.416 -1.400 1.00 0.00 C ATOM 50 O ARG A 4 -7.211 10.899 -0.284 1.00 0.00 O ATOM 51 CB ARG A 4 -9.187 11.180 -2.813 1.00 0.00 C ATOM 52 CG ARG A 4 -8.367 10.220 -3.674 1.00 0.00 C ATOM 53 CD ARG A 4 -8.986 10.060 -5.050 1.00 0.00 C ATOM 54 NE ARG A 4 -10.344 9.527 -4.982 1.00 0.00 N ATOM 55 CZ ARG A 4 -11.244 9.660 -5.955 1.00 0.00 C ATOM 56 NH1 ARG A 4 -10.930 10.297 -7.076 1.00 0.00 N ATOM 57 NH2 ARG A 4 -12.460 9.152 -5.806 1.00 0.00 N ATOM 0 H ARG A 4 -7.380 12.934 -3.655 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.934 12.560 -1.162 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.818 10.598 -2.141 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.853 11.752 -3.460 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.348 10.593 -3.771 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.305 9.248 -3.184 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.001 11.026 -5.555 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.366 9.395 -5.651 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.620 9.023 -4.139 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.995 10.688 -7.196 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.623 10.396 -7.818 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.705 8.660 -4.947 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.150 9.253 -6.551 1.00 0.00 H new ATOM 71 N GLY A 5 -6.116 11.338 -2.195 1.00 0.00 N ATOM 72 CA GLY A 5 -4.930 10.626 -1.797 1.00 0.00 C ATOM 73 C GLY A 5 -5.024 9.177 -2.210 1.00 0.00 C ATOM 74 O GLY A 5 -4.604 8.286 -1.475 1.00 0.00 O ATOM 0 H GLY A 5 -6.067 11.761 -3.122 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.052 11.085 -2.253 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.801 10.696 -0.717 1.00 0.00 H new ATOM 78 N LYS A 6 -5.590 8.944 -3.399 1.00 0.00 N ATOM 79 CA LYS A 6 -5.748 7.589 -3.910 1.00 0.00 C ATOM 80 C LYS A 6 -4.410 6.931 -4.132 1.00 0.00 C ATOM 81 O LYS A 6 -4.323 5.713 -4.266 1.00 0.00 O ATOM 82 CB LYS A 6 -6.562 7.549 -5.179 1.00 0.00 C ATOM 83 CG LYS A 6 -6.119 8.544 -6.239 1.00 0.00 C ATOM 84 CD LYS A 6 -6.702 8.198 -7.599 1.00 0.00 C ATOM 85 CE LYS A 6 -6.916 9.439 -8.450 1.00 0.00 C ATOM 86 NZ LYS A 6 -7.856 9.185 -9.577 1.00 0.00 N ATOM 0 H LYS A 6 -5.942 9.674 -4.018 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.293 7.031 -3.148 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.511 6.544 -5.597 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.607 7.740 -4.933 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.432 9.548 -5.952 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.031 8.554 -6.299 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.033 7.512 -8.118 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.651 7.679 -7.467 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.306 10.244 -7.827 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.958 9.777 -8.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.975 10.056 -10.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.472 8.435 -10.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.778 8.887 -9.200 1.00 0.00 H new ATOM 100 N LYS A 7 -3.351 7.729 -4.111 1.00 0.00 N ATOM 101 CA LYS A 7 -2.011 7.196 -4.235 1.00 0.00 C ATOM 102 C LYS A 7 -1.856 6.081 -3.210 1.00 0.00 C ATOM 103 O LYS A 7 -1.027 5.183 -3.336 1.00 0.00 O ATOM 104 CB LYS A 7 -0.991 8.303 -3.994 1.00 0.00 C ATOM 105 CG LYS A 7 -0.528 8.436 -2.550 1.00 0.00 C ATOM 106 CD LYS A 7 -1.689 8.729 -1.614 1.00 0.00 C ATOM 107 CE LYS A 7 -1.617 10.135 -1.045 1.00 0.00 C ATOM 108 NZ LYS A 7 -0.246 10.479 -0.576 1.00 0.00 N ATOM 0 H LYS A 7 -3.398 8.743 -4.010 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.842 6.801 -5.237 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.121 8.121 -4.625 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.423 9.252 -4.312 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.033 7.516 -2.240 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.210 9.235 -2.476 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.629 8.602 -2.151 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.688 8.007 -0.798 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.930 10.850 -1.806 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.317 10.226 -0.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.309 11.100 0.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.262 9.608 -0.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.268 10.969 -1.336 1.00 0.00 H new ATOM 122 N TRP A 8 -2.712 6.170 -2.206 1.00 0.00 N ATOM 123 CA TRP A 8 -2.768 5.188 -1.130 1.00 0.00 C ATOM 124 C TRP A 8 -3.428 3.944 -1.644 1.00 0.00 C ATOM 125 O TRP A 8 -2.982 2.840 -1.371 1.00 0.00 O ATOM 126 CB TRP A 8 -3.550 5.699 0.085 1.00 0.00 C ATOM 127 CG TRP A 8 -5.028 5.407 0.028 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.895 5.878 -0.898 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.803 4.581 0.910 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.164 5.437 -0.647 1.00 0.00 N ATOM 131 CE2 TRP A 8 -7.139 4.642 0.467 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.505 3.810 2.035 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -8.169 3.965 1.113 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.526 3.139 2.673 1.00 0.00 C ATOM 135 CH2 TRP A 8 -7.843 3.224 2.216 1.00 0.00 C ATOM 0 H TRP A 8 -3.390 6.926 -2.112 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.746 4.989 -0.807 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.135 5.249 0.987 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.406 6.776 0.171 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.621 6.517 -1.725 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -7.992 5.663 -1.198 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.491 3.740 2.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.187 4.022 0.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.304 2.537 3.542 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.621 2.693 2.745 1.00 0.00 H new ATOM 146 N THR A 9 -4.491 4.159 -2.419 1.00 0.00 N ATOM 147 CA THR A 9 -5.254 3.083 -3.016 1.00 0.00 C ATOM 148 C THR A 9 -4.294 2.181 -3.739 1.00 0.00 C ATOM 149 O THR A 9 -4.493 0.984 -3.838 1.00 0.00 O ATOM 150 CB THR A 9 -6.315 3.636 -3.972 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.601 3.150 -3.629 1.00 0.00 O ATOM 152 CG2 THR A 9 -6.066 3.287 -5.422 1.00 0.00 C ATOM 0 H THR A 9 -4.841 5.090 -2.646 1.00 0.00 H new ATOM 0 HA THR A 9 -5.781 2.522 -2.244 1.00 0.00 H new ATOM 0 HB THR A 9 -6.257 4.719 -3.865 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.265 3.516 -4.250 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.857 3.712 -6.040 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.104 3.694 -5.734 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.057 2.203 -5.539 1.00 0.00 H new ATOM 160 N GLU A 10 -3.218 2.782 -4.187 1.00 0.00 N ATOM 161 CA GLU A 10 -2.153 2.069 -4.844 1.00 0.00 C ATOM 162 C GLU A 10 -1.716 0.908 -3.964 1.00 0.00 C ATOM 163 O GLU A 10 -1.390 -0.178 -4.443 1.00 0.00 O ATOM 164 CB GLU A 10 -1.010 3.061 -5.069 1.00 0.00 C ATOM 165 CG GLU A 10 0.237 2.787 -4.235 1.00 0.00 C ATOM 166 CD GLU A 10 1.052 1.605 -4.733 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.551 0.857 -5.596 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.189 1.425 -4.251 1.00 0.00 O ATOM 0 H GLU A 10 -3.057 3.786 -4.105 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.471 1.659 -5.802 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.736 3.048 -6.124 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.368 4.066 -4.845 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.866 3.677 -4.234 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.059 2.604 -3.202 1.00 0.00 H new ATOM 175 N LYS A 11 -1.735 1.166 -2.668 1.00 0.00 N ATOM 176 CA LYS A 11 -1.368 0.188 -1.672 1.00 0.00 C ATOM 177 C LYS A 11 -2.470 -0.810 -1.470 1.00 0.00 C ATOM 178 O LYS A 11 -2.230 -1.959 -1.127 1.00 0.00 O ATOM 179 CB LYS A 11 -1.133 0.869 -0.363 1.00 0.00 C ATOM 180 CG LYS A 11 -0.228 2.063 -0.478 1.00 0.00 C ATOM 181 CD LYS A 11 -0.314 2.960 0.751 1.00 0.00 C ATOM 182 CE LYS A 11 -1.254 2.388 1.808 1.00 0.00 C ATOM 183 NZ LYS A 11 -1.191 3.153 3.084 1.00 0.00 N ATOM 0 H LYS A 11 -2.008 2.069 -2.279 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.468 -0.319 -2.019 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.090 1.184 0.054 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.699 0.157 0.338 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.800 1.728 -0.612 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.494 2.637 -1.366 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.680 3.085 1.179 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.661 3.950 0.454 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.276 2.399 1.429 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.996 1.346 1.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.845 2.731 3.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.222 3.121 3.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.462 4.142 2.910 1.00 0.00 H new ATOM 197 N LEU A 12 -3.679 -0.379 -1.690 1.00 0.00 N ATOM 198 CA LEU A 12 -4.799 -1.266 -1.531 1.00 0.00 C ATOM 199 C LEU A 12 -5.091 -1.852 -2.858 1.00 0.00 C ATOM 200 O LEU A 12 -5.474 -3.015 -2.986 1.00 0.00 O ATOM 201 CB LEU A 12 -6.022 -0.637 -0.937 1.00 0.00 C ATOM 202 CG LEU A 12 -5.966 0.818 -0.547 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.709 0.966 0.741 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.539 1.316 -0.404 1.00 0.00 C ATOM 0 H LEU A 12 -3.915 0.571 -1.977 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.520 -2.029 -0.804 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.837 -0.758 -1.651 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.290 -1.208 -0.048 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.422 1.423 -1.331 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.689 2.010 1.055 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.742 0.648 0.603 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.238 0.348 1.506 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.548 2.369 -0.122 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.027 0.738 0.366 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.016 1.199 -1.353 1.00 0.00 H new ATOM 216 N ALA A 13 -4.764 -1.075 -3.865 1.00 0.00 N ATOM 217 CA ALA A 13 -4.852 -1.572 -5.196 1.00 0.00 C ATOM 218 C ALA A 13 -3.909 -2.756 -5.226 1.00 0.00 C ATOM 219 O ALA A 13 -3.968 -3.604 -6.118 1.00 0.00 O ATOM 220 CB ALA A 13 -4.463 -0.513 -6.218 1.00 0.00 C ATOM 0 H ALA A 13 -4.440 -0.112 -3.779 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.870 -1.857 -5.460 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.543 -0.930 -7.222 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.131 0.344 -6.127 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.437 -0.193 -6.038 1.00 0.00 H new ATOM 226 N ARG A 14 -3.039 -2.815 -4.191 1.00 0.00 N ATOM 227 CA ARG A 14 -2.100 -3.904 -4.065 1.00 0.00 C ATOM 228 C ARG A 14 -2.392 -4.741 -2.822 1.00 0.00 C ATOM 229 O ARG A 14 -1.873 -5.850 -2.694 1.00 0.00 O ATOM 230 CB ARG A 14 -0.701 -3.346 -3.949 1.00 0.00 C ATOM 231 CG ARG A 14 -0.565 -2.505 -2.708 1.00 0.00 C ATOM 232 CD ARG A 14 0.542 -2.982 -1.809 1.00 0.00 C ATOM 233 NE ARG A 14 1.778 -3.251 -2.543 1.00 0.00 N ATOM 234 CZ ARG A 14 2.424 -2.348 -3.285 1.00 0.00 C ATOM 235 NH1 ARG A 14 2.004 -1.089 -3.341 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.512 -2.704 -3.955 1.00 0.00 N ATOM 0 H ARG A 14 -2.984 -2.118 -3.448 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.193 -4.536 -4.948 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.020 -4.163 -3.922 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.470 -2.745 -4.829 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.377 -1.470 -2.993 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.506 -2.518 -2.159 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.734 -2.231 -1.043 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.223 -3.888 -1.294 1.00 0.00 H new ATOM 0 HE ARG A 14 2.172 -4.190 -2.484 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.179 -0.803 -2.813 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.506 -0.409 -3.911 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.852 -3.664 -3.902 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.009 -2.018 -4.523 1.00 0.00 H new ATOM 250 N PHE A 15 -3.203 -4.216 -1.890 1.00 0.00 N ATOM 251 CA PHE A 15 -3.492 -4.973 -0.676 1.00 0.00 C ATOM 252 C PHE A 15 -4.971 -5.269 -0.529 1.00 0.00 C ATOM 253 O PHE A 15 -5.355 -6.377 -0.159 1.00 0.00 O ATOM 254 CB PHE A 15 -2.890 -4.291 0.560 1.00 0.00 C ATOM 255 CG PHE A 15 -3.479 -2.992 0.982 1.00 0.00 C ATOM 256 CD1 PHE A 15 -4.815 -2.859 1.292 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.654 -1.894 1.114 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.310 -1.662 1.714 1.00 0.00 C ATOM 259 CE2 PHE A 15 -3.135 -0.703 1.544 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.472 -0.573 1.848 1.00 0.00 C ATOM 0 H PHE A 15 -3.653 -3.303 -1.953 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.004 -5.944 -0.765 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.968 -4.984 1.398 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.828 -4.134 0.374 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.474 -3.709 1.200 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.606 -1.986 0.870 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.361 -1.565 1.944 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.472 0.143 1.648 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.862 0.375 2.189 1.00 0.00 H new ATOM 270 N GLN A 16 -5.802 -4.301 -0.857 1.00 0.00 N ATOM 271 CA GLN A 16 -7.240 -4.497 -0.804 1.00 0.00 C ATOM 272 C GLN A 16 -7.658 -5.640 -1.727 1.00 0.00 C ATOM 273 O GLN A 16 -8.772 -6.155 -1.639 1.00 0.00 O ATOM 274 CB GLN A 16 -7.938 -3.218 -1.215 1.00 0.00 C ATOM 275 CG GLN A 16 -8.205 -2.312 -0.044 1.00 0.00 C ATOM 276 CD GLN A 16 -9.554 -2.561 0.602 1.00 0.00 C ATOM 277 OE1 GLN A 16 -10.597 -2.244 0.030 1.00 0.00 O ATOM 278 NE2 GLN A 16 -9.540 -3.132 1.801 1.00 0.00 N ATOM 0 H GLN A 16 -5.510 -3.373 -1.162 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.526 -4.756 0.216 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -7.325 -2.691 -1.947 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -8.881 -3.462 -1.705 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.421 -2.449 0.701 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -8.153 -1.275 -0.375 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -8.652 -3.378 2.238 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -10.417 -3.324 2.285 1.00 0.00 H new ATOM 287 N ARG A 17 -6.735 -6.030 -2.604 1.00 0.00 N ATOM 288 CA ARG A 17 -6.940 -7.111 -3.558 1.00 0.00 C ATOM 289 C ARG A 17 -7.704 -8.270 -2.939 1.00 0.00 C ATOM 290 O ARG A 17 -8.471 -8.959 -3.611 1.00 0.00 O ATOM 291 CB ARG A 17 -5.582 -7.599 -4.055 1.00 0.00 C ATOM 292 CG ARG A 17 -4.435 -7.307 -3.086 1.00 0.00 C ATOM 293 CD ARG A 17 -3.412 -8.421 -3.095 1.00 0.00 C ATOM 294 NE ARG A 17 -2.767 -8.589 -1.794 1.00 0.00 N ATOM 295 CZ ARG A 17 -2.148 -9.703 -1.410 1.00 0.00 C ATOM 296 NH1 ARG A 17 -2.084 -10.751 -2.224 1.00 0.00 N ATOM 297 NH2 ARG A 17 -1.590 -9.770 -0.209 1.00 0.00 N ATOM 0 H ARG A 17 -5.814 -5.597 -2.671 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.534 -6.728 -4.388 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.633 -8.673 -4.231 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.365 -7.129 -5.014 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.955 -6.367 -3.360 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.830 -7.181 -2.078 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.896 -9.354 -3.382 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.654 -8.210 -3.850 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.793 -7.806 -1.141 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.511 -10.705 -3.149 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.608 -11.602 -1.924 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.635 -8.968 0.420 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.115 -10.623 0.086 1.00 0.00 H new ATOM 311 N SER A 18 -7.486 -8.471 -1.651 1.00 0.00 N ATOM 312 CA SER A 18 -8.151 -9.545 -0.918 1.00 0.00 C ATOM 313 C SER A 18 -9.661 -9.494 -1.104 1.00 0.00 C ATOM 314 O SER A 18 -10.358 -10.480 -0.866 1.00 0.00 O ATOM 315 CB SER A 18 -7.832 -9.459 0.564 1.00 0.00 C ATOM 316 OG SER A 18 -6.439 -9.331 0.787 1.00 0.00 O ATOM 0 H SER A 18 -6.853 -7.905 -1.086 1.00 0.00 H new ATOM 0 HA SER A 18 -7.778 -10.487 -1.320 1.00 0.00 H new ATOM 0 HB2 SER A 18 -8.352 -8.606 1.001 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.202 -10.351 1.070 1.00 0.00 H new ATOM 0 HG SER A 18 -6.266 -9.276 1.750 1.00 0.00 H new ATOM 322 N SER A 19 -10.162 -8.345 -1.542 1.00 0.00 N ATOM 323 CA SER A 19 -11.592 -8.173 -1.773 1.00 0.00 C ATOM 324 C SER A 19 -12.119 -9.230 -2.741 1.00 0.00 C ATOM 325 O SER A 19 -13.328 -9.368 -2.927 1.00 0.00 O ATOM 326 CB SER A 19 -11.868 -6.777 -2.330 1.00 0.00 C ATOM 327 OG SER A 19 -12.421 -5.929 -1.338 1.00 0.00 O ATOM 0 H SER A 19 -9.600 -7.518 -1.744 1.00 0.00 H new ATOM 0 HA SER A 19 -12.108 -8.290 -0.820 1.00 0.00 H new ATOM 0 HB2 SER A 19 -10.942 -6.344 -2.707 1.00 0.00 H new ATOM 0 HB3 SER A 19 -12.554 -6.849 -3.174 1.00 0.00 H new ATOM 0 HG SER A 19 -12.586 -5.042 -1.721 1.00 0.00 H new ATOM 333 N ALA A 20 -11.202 -9.973 -3.354 1.00 0.00 N ATOM 334 CA ALA A 20 -11.570 -11.017 -4.302 1.00 0.00 C ATOM 335 C ALA A 20 -11.988 -12.288 -3.579 1.00 0.00 C ATOM 336 O ALA A 20 -12.882 -13.009 -4.021 1.00 0.00 O ATOM 337 CB ALA A 20 -10.412 -11.304 -5.243 1.00 0.00 C ATOM 0 H ALA A 20 -10.197 -9.870 -3.210 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.420 -10.663 -4.884 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.700 -12.086 -5.946 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.156 -10.398 -5.792 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.548 -11.635 -4.666 1.00 0.00 H new ATOM 343 N LYS A 21 -11.346 -12.535 -2.451 1.00 0.00 N ATOM 344 CA LYS A 21 -11.646 -13.690 -1.631 1.00 0.00 C ATOM 345 C LYS A 21 -11.917 -13.243 -0.212 1.00 0.00 C ATOM 346 O LYS A 21 -11.155 -13.515 0.716 1.00 0.00 O ATOM 347 CB LYS A 21 -10.497 -14.678 -1.643 1.00 0.00 C ATOM 348 CG LYS A 21 -10.155 -15.206 -3.027 1.00 0.00 C ATOM 349 CD LYS A 21 -8.659 -15.155 -3.294 1.00 0.00 C ATOM 350 CE LYS A 21 -8.364 -14.910 -4.765 1.00 0.00 C ATOM 351 NZ LYS A 21 -7.126 -15.609 -5.208 1.00 0.00 N ATOM 0 H LYS A 21 -10.604 -11.941 -2.080 1.00 0.00 H new ATOM 0 HA LYS A 21 -12.527 -14.185 -2.039 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.614 -14.199 -1.219 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.746 -15.518 -0.995 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.507 -16.233 -3.122 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.679 -14.619 -3.781 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -8.208 -14.364 -2.695 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.200 -16.093 -2.981 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.207 -15.250 -5.366 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.259 -13.839 -4.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.961 -15.416 -6.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.316 -15.266 -4.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.235 -16.633 -5.065 1.00 0.00 H new ATOM 365 N LYS A 22 -13.015 -12.553 -0.077 1.00 0.00 N ATOM 366 CA LYS A 22 -13.461 -12.026 1.209 1.00 0.00 C ATOM 367 C LYS A 22 -13.969 -13.138 2.128 1.00 0.00 C ATOM 368 O LYS A 22 -14.262 -12.896 3.298 1.00 0.00 O ATOM 369 CB LYS A 22 -14.560 -10.983 0.998 1.00 0.00 C ATOM 370 CG LYS A 22 -15.780 -11.524 0.269 1.00 0.00 C ATOM 371 CD LYS A 22 -15.776 -11.124 -1.199 1.00 0.00 C ATOM 372 CE LYS A 22 -16.710 -9.953 -1.462 1.00 0.00 C ATOM 373 NZ LYS A 22 -17.700 -10.262 -2.530 1.00 0.00 N ATOM 0 H LYS A 22 -13.639 -12.332 -0.853 1.00 0.00 H new ATOM 0 HA LYS A 22 -12.603 -11.558 1.691 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -14.870 -10.592 1.967 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -14.151 -10.145 0.433 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -15.802 -12.611 0.351 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -16.686 -11.150 0.746 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -14.763 -10.858 -1.501 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -16.078 -11.975 -1.810 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -17.236 -9.695 -0.543 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -16.125 -9.080 -1.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -18.318 -9.439 -2.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -17.199 -10.484 -3.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -18.276 -11.080 -2.244 1.00 0.00 H new ATOM 387 N LYS A 23 -14.064 -14.357 1.600 1.00 0.00 N ATOM 388 CA LYS A 23 -14.526 -15.493 2.384 1.00 0.00 C ATOM 389 C LYS A 23 -13.652 -16.710 2.112 1.00 0.00 C ATOM 390 O LYS A 23 -14.137 -17.765 1.702 1.00 0.00 O ATOM 391 CB LYS A 23 -15.986 -15.812 2.056 1.00 0.00 C ATOM 392 CG LYS A 23 -16.914 -14.611 2.157 1.00 0.00 C ATOM 393 CD LYS A 23 -17.556 -14.285 0.819 1.00 0.00 C ATOM 394 CE LYS A 23 -18.623 -15.302 0.450 1.00 0.00 C ATOM 395 NZ LYS A 23 -19.687 -14.705 -0.405 1.00 0.00 N ATOM 0 H LYS A 23 -13.827 -14.580 0.633 1.00 0.00 H new ATOM 0 HA LYS A 23 -14.455 -15.235 3.441 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -16.041 -16.218 1.046 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -16.339 -16.590 2.733 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -17.691 -14.812 2.894 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -16.353 -13.746 2.512 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -17.999 -13.290 0.860 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -16.791 -14.262 0.043 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -18.161 -16.138 -0.075 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -19.071 -15.705 1.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -20.396 -15.431 -0.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -20.145 -13.923 0.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -19.264 -14.344 -1.284 1.00 0.00 H new ATOM 409 N ARG A 24 -12.357 -16.550 2.346 1.00 0.00 N ATOM 410 CA ARG A 24 -11.396 -17.626 2.133 1.00 0.00 C ATOM 411 C ARG A 24 -11.456 -18.136 0.696 1.00 0.00 C ATOM 412 O ARG A 24 -10.728 -17.586 -0.157 1.00 0.00 O ATOM 413 CB ARG A 24 -11.663 -18.777 3.106 1.00 0.00 C ATOM 414 CG ARG A 24 -10.948 -18.623 4.438 1.00 0.00 C ATOM 415 CD ARG A 24 -11.386 -19.687 5.432 1.00 0.00 C ATOM 416 NE ARG A 24 -12.416 -19.195 6.343 1.00 0.00 N ATOM 417 CZ ARG A 24 -13.203 -19.987 7.067 1.00 0.00 C ATOM 418 NH1 ARG A 24 -13.082 -21.306 6.991 1.00 0.00 N ATOM 419 NH2 ARG A 24 -14.115 -19.457 7.872 1.00 0.00 N ATOM 420 OXT ARG A 24 -12.229 -19.083 0.436 1.00 0.00 O ATOM 0 H ARG A 24 -11.945 -15.681 2.685 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.398 -17.228 2.316 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.736 -18.850 3.285 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.353 -19.714 2.642 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.871 -18.689 4.284 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.151 -17.634 4.849 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.765 -20.554 4.891 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.523 -20.022 6.008 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.539 -18.186 6.429 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.382 -21.719 6.375 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.689 -21.907 7.549 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.212 -18.444 7.935 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.719 -20.063 8.427 1.00 0.00 H new