USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 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 LYS N :NH3+ -157:sc= 0.0039 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -5.23! C(o=-5.2!,f=-7.8!) USER MOD Single : A 10 ASN :FLIP amide:sc= 0.674 F(o=-0.59,f=0.67) USER MOD Single : A 12 THR OG1 : rot -85:sc= 0.102 USER MOD Single : A 13 ASN :FLIP amide:sc= -1.24 F(o=-3,f=-1.2) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -15.884 -1.063 -5.154 1.00 0.00 N ATOM 2 CA LYS A 1 -16.222 -0.615 -3.779 1.00 0.00 C ATOM 3 C LYS A 1 -15.241 0.446 -3.288 1.00 0.00 C ATOM 4 O LYS A 1 -14.467 0.998 -4.070 1.00 0.00 O ATOM 5 CB LYS A 1 -16.192 -1.831 -2.851 1.00 0.00 C ATOM 6 CG LYS A 1 -17.519 -2.106 -2.165 1.00 0.00 C ATOM 7 CD LYS A 1 -17.335 -2.349 -0.677 1.00 0.00 C ATOM 8 CE LYS A 1 -18.503 -3.127 -0.091 1.00 0.00 C ATOM 9 NZ LYS A 1 -19.717 -2.278 0.058 1.00 0.00 N ATOM 0 H1 LYS A 1 -16.731 -1.460 -5.608 1.00 0.00 H new ATOM 0 H2 LYS A 1 -15.542 -0.253 -5.709 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.142 -1.790 -5.110 1.00 0.00 H new ATOM 0 HA LYS A 1 -17.216 -0.167 -3.782 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.901 -2.710 -3.427 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -15.425 -1.679 -2.092 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.190 -1.261 -2.317 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -17.993 -2.975 -2.621 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.409 -2.899 -0.509 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -17.237 -1.394 -0.161 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -18.731 -3.977 -0.733 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -18.220 -3.529 0.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -20.490 -2.845 0.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -19.507 -1.480 0.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -20.003 -1.915 -0.874 1.00 0.00 H new ATOM 25 N TRP A 2 -15.280 0.725 -1.989 1.00 0.00 N ATOM 26 CA TRP A 2 -14.395 1.720 -1.393 1.00 0.00 C ATOM 27 C TRP A 2 -13.111 1.073 -0.882 1.00 0.00 C ATOM 28 O TRP A 2 -12.230 1.753 -0.355 1.00 0.00 O ATOM 29 CB TRP A 2 -15.106 2.446 -0.248 1.00 0.00 C ATOM 30 CG TRP A 2 -15.386 1.566 0.933 1.00 0.00 C ATOM 31 CD1 TRP A 2 -16.490 0.787 1.131 1.00 0.00 C ATOM 32 CD2 TRP A 2 -14.547 1.374 2.079 1.00 0.00 C ATOM 33 NE1 TRP A 2 -16.388 0.121 2.329 1.00 0.00 N ATOM 34 CE2 TRP A 2 -15.205 0.465 2.930 1.00 0.00 C ATOM 35 CE3 TRP A 2 -13.304 1.881 2.468 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -14.660 0.054 4.144 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -12.764 1.472 3.673 1.00 0.00 C ATOM 38 CH2 TRP A 2 -13.442 0.566 4.498 1.00 0.00 C ATOM 0 H TRP A 2 -15.915 0.276 -1.329 1.00 0.00 H new ATOM 0 HA TRP A 2 -14.132 2.443 -2.165 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -14.494 3.289 0.073 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -16.046 2.857 -0.616 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -17.321 0.706 0.447 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -17.080 -0.524 2.709 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -12.774 2.580 1.838 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -15.180 -0.644 4.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -11.804 1.857 3.983 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.994 0.265 5.433 1.00 0.00 H new ATOM 49 N ALA A 3 -13.010 -0.243 -1.040 1.00 0.00 N ATOM 50 CA ALA A 3 -11.833 -0.981 -0.592 1.00 0.00 C ATOM 51 C ALA A 3 -10.665 -0.809 -1.559 1.00 0.00 C ATOM 52 O ALA A 3 -9.767 -1.649 -1.616 1.00 0.00 O ATOM 53 CB ALA A 3 -12.168 -2.456 -0.427 1.00 0.00 C ATOM 0 H ALA A 3 -13.729 -0.821 -1.475 1.00 0.00 H new ATOM 0 HA ALA A 3 -11.530 -0.574 0.373 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -11.282 -2.995 -0.093 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -12.962 -2.568 0.312 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.501 -2.862 -1.382 1.00 0.00 H new ATOM 59 N SER A 4 -10.680 0.285 -2.315 1.00 0.00 N ATOM 60 CA SER A 4 -9.620 0.563 -3.274 1.00 0.00 C ATOM 61 C SER A 4 -8.635 1.584 -2.714 1.00 0.00 C ATOM 62 O SER A 4 -8.042 2.364 -3.461 1.00 0.00 O ATOM 63 CB SER A 4 -10.214 1.075 -4.587 1.00 0.00 C ATOM 64 OG SER A 4 -11.129 2.132 -4.355 1.00 0.00 O ATOM 0 H SER A 4 -11.415 0.992 -2.281 1.00 0.00 H new ATOM 0 HA SER A 4 -9.083 -0.366 -3.465 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.414 1.420 -5.242 1.00 0.00 H new ATOM 0 HB3 SER A 4 -10.719 0.259 -5.104 1.00 0.00 H new ATOM 0 HG SER A 4 -11.493 2.443 -5.210 1.00 0.00 H new ATOM 70 N LEU A 5 -8.465 1.574 -1.396 1.00 0.00 N ATOM 71 CA LEU A 5 -7.551 2.500 -0.738 1.00 0.00 C ATOM 72 C LEU A 5 -6.579 1.756 0.171 1.00 0.00 C ATOM 73 O LEU A 5 -5.561 2.309 0.589 1.00 0.00 O ATOM 74 CB LEU A 5 -8.334 3.538 0.071 1.00 0.00 C ATOM 75 CG LEU A 5 -9.260 2.964 1.145 1.00 0.00 C ATOM 76 CD1 LEU A 5 -8.549 2.900 2.488 1.00 0.00 C ATOM 77 CD2 LEU A 5 -10.528 3.796 1.252 1.00 0.00 C ATOM 0 H LEU A 5 -8.948 0.936 -0.763 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.976 3.011 -1.511 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.624 4.213 0.549 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.930 4.137 -0.617 1.00 0.00 H new ATOM 0 HG LEU A 5 -9.535 1.950 0.855 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.225 2.489 3.238 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -7.669 2.262 2.404 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.243 3.903 2.786 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -11.176 3.374 2.020 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -10.269 4.821 1.518 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -11.049 3.790 0.295 1.00 0.00 H new ATOM 89 N TRP A 6 -6.898 0.502 0.478 1.00 0.00 N ATOM 90 CA TRP A 6 -6.047 -0.309 1.342 1.00 0.00 C ATOM 91 C TRP A 6 -5.101 -1.181 0.519 1.00 0.00 C ATOM 92 O TRP A 6 -4.004 -1.514 0.968 1.00 0.00 O ATOM 93 CB TRP A 6 -6.905 -1.172 2.281 1.00 0.00 C ATOM 94 CG TRP A 6 -7.201 -2.548 1.758 1.00 0.00 C ATOM 95 CD1 TRP A 6 -8.324 -2.947 1.092 1.00 0.00 C ATOM 96 CD2 TRP A 6 -6.364 -3.707 1.866 1.00 0.00 C ATOM 97 NE1 TRP A 6 -8.235 -4.282 0.776 1.00 0.00 N ATOM 98 CE2 TRP A 6 -7.041 -4.770 1.240 1.00 0.00 C ATOM 99 CE3 TRP A 6 -5.107 -3.946 2.428 1.00 0.00 C ATOM 100 CZ2 TRP A 6 -6.503 -6.052 1.162 1.00 0.00 C ATOM 101 CZ3 TRP A 6 -4.573 -5.218 2.350 1.00 0.00 C ATOM 102 CH2 TRP A 6 -5.270 -6.257 1.721 1.00 0.00 C ATOM 0 H TRP A 6 -7.736 0.027 0.143 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.439 0.363 1.948 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.394 -1.263 3.240 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -7.847 -0.657 2.469 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -9.160 -2.308 0.849 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -8.942 -4.822 0.277 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.562 -3.150 2.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.039 -6.855 0.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.602 -5.414 2.781 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.826 -7.240 1.676 1.00 0.00 H new ATOM 113 N ASN A 7 -5.535 -1.551 -0.683 1.00 0.00 N ATOM 114 CA ASN A 7 -4.729 -2.390 -1.567 1.00 0.00 C ATOM 115 C ASN A 7 -3.348 -1.783 -1.801 1.00 0.00 C ATOM 116 O ASN A 7 -2.407 -2.485 -2.171 1.00 0.00 O ATOM 117 CB ASN A 7 -5.439 -2.596 -2.907 1.00 0.00 C ATOM 118 CG ASN A 7 -6.455 -1.511 -3.202 1.00 0.00 C ATOM 119 OD1 ASN A 7 -7.617 -1.796 -3.491 1.00 0.00 O ATOM 120 ND2 ASN A 7 -6.021 -0.258 -3.132 1.00 0.00 N ATOM 0 H ASN A 7 -6.441 -1.283 -1.068 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.601 -3.356 -1.078 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.698 -2.622 -3.706 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -5.938 -3.565 -2.904 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.660 0.514 -3.322 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.049 -0.068 -2.889 1.00 0.00 H new ATOM 127 N TRP A 8 -3.235 -0.478 -1.583 1.00 0.00 N ATOM 128 CA TRP A 8 -1.969 0.222 -1.769 1.00 0.00 C ATOM 129 C TRP A 8 -1.380 0.650 -0.428 1.00 0.00 C ATOM 130 O TRP A 8 -0.166 0.797 -0.295 1.00 0.00 O ATOM 131 CB TRP A 8 -2.162 1.432 -2.690 1.00 0.00 C ATOM 132 CG TRP A 8 -2.299 2.732 -1.961 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.455 3.317 -1.540 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.238 3.604 -1.565 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.179 4.506 -0.908 1.00 0.00 N ATOM 136 CE2 TRP A 8 -1.822 4.704 -0.910 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.149 3.558 -1.703 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.061 5.750 -0.394 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.903 4.593 -1.191 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.298 5.678 -0.543 1.00 0.00 C ATOM 0 H TRP A 8 -4.005 0.117 -1.277 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.263 -0.463 -2.240 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.314 1.496 -3.372 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.051 1.274 -3.301 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.444 2.907 -1.682 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.870 5.138 -0.504 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.624 2.726 -2.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.526 6.587 0.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.978 4.567 -1.291 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.916 6.473 -0.153 1.00 0.00 H new ATOM 151 N PHE A 9 -2.243 0.843 0.565 1.00 0.00 N ATOM 152 CA PHE A 9 -1.791 1.243 1.892 1.00 0.00 C ATOM 153 C PHE A 9 -0.919 0.152 2.494 1.00 0.00 C ATOM 154 O PHE A 9 -0.052 0.419 3.327 1.00 0.00 O ATOM 155 CB PHE A 9 -2.984 1.532 2.803 1.00 0.00 C ATOM 156 CG PHE A 9 -2.993 2.929 3.353 1.00 0.00 C ATOM 157 CD1 PHE A 9 -3.609 3.955 2.657 1.00 0.00 C ATOM 158 CD2 PHE A 9 -2.386 3.215 4.565 1.00 0.00 C ATOM 159 CE1 PHE A 9 -3.620 5.243 3.158 1.00 0.00 C ATOM 160 CE2 PHE A 9 -2.393 4.501 5.072 1.00 0.00 C ATOM 161 CZ PHE A 9 -3.011 5.516 4.368 1.00 0.00 C ATOM 0 H PHE A 9 -3.253 0.730 0.476 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.203 2.156 1.799 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.906 1.363 2.246 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.978 0.824 3.632 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.087 3.746 1.711 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.902 2.425 5.120 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.104 6.035 2.605 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.916 4.712 6.018 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.018 6.521 4.763 1.00 0.00 H new ATOM 171 N ASN A 10 -1.147 -1.079 2.048 1.00 0.00 N ATOM 172 CA ASN A 10 -0.377 -2.219 2.519 1.00 0.00 C ATOM 173 C ASN A 10 0.848 -2.421 1.635 1.00 0.00 C ATOM 174 O ASN A 10 1.479 -3.477 1.658 1.00 0.00 O ATOM 175 CB ASN A 10 -1.241 -3.483 2.525 1.00 0.00 C ATOM 176 CG ASN A 10 -1.452 -4.051 1.134 1.00 0.00 C ATOM 177 OD1 ASN A 10 -0.566 -4.950 0.721 1.00 0.00 O flip ATOM 178 ND2 ASN A 10 -2.401 -3.688 0.439 1.00 0.00 N flip ATOM 0 H ASN A 10 -1.862 -1.311 1.358 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.048 -2.022 3.539 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.770 -4.238 3.154 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.209 -3.255 2.971 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.058 -2.994 0.796 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.530 -4.081 -0.493 1.00 0.00 H new ATOM 185 N ILE A 11 1.173 -1.393 0.856 1.00 0.00 N ATOM 186 CA ILE A 11 2.319 -1.436 -0.045 1.00 0.00 C ATOM 187 C ILE A 11 3.423 -0.500 0.435 1.00 0.00 C ATOM 188 O ILE A 11 4.602 -0.731 0.175 1.00 0.00 O ATOM 189 CB ILE A 11 1.919 -1.047 -1.483 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.767 -1.935 -1.968 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.119 -1.151 -2.416 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.461 -1.794 -3.445 1.00 0.00 C ATOM 0 H ILE A 11 0.655 -0.515 0.832 1.00 0.00 H new ATOM 0 HA ILE A 11 2.687 -2.462 -0.045 1.00 0.00 H new ATOM 0 HB ILE A 11 1.579 -0.011 -1.487 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.010 -2.976 -1.755 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.130 -1.694 -1.397 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.819 -0.873 -3.427 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.906 -0.479 -2.073 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.492 -2.175 -2.417 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.365 -2.454 -3.710 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.185 -0.762 -3.663 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.342 -2.064 -4.027 1.00 0.00 H new ATOM 204 N THR A 12 3.031 0.558 1.138 1.00 0.00 N ATOM 205 CA THR A 12 3.986 1.533 1.655 1.00 0.00 C ATOM 206 C THR A 12 4.967 0.891 2.633 1.00 0.00 C ATOM 207 O THR A 12 5.906 1.539 3.094 1.00 0.00 O ATOM 208 CB THR A 12 3.270 2.698 2.363 1.00 0.00 C ATOM 209 OG1 THR A 12 1.933 2.317 2.707 1.00 0.00 O ATOM 210 CG2 THR A 12 3.237 3.934 1.476 1.00 0.00 C ATOM 0 H THR A 12 2.057 0.762 1.363 1.00 0.00 H new ATOM 0 HA THR A 12 4.536 1.916 0.795 1.00 0.00 H new ATOM 0 HB THR A 12 3.825 2.936 3.271 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.342 2.470 1.941 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.726 4.743 1.998 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.256 4.240 1.241 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.705 3.705 0.553 1.00 0.00 H new ATOM 218 N ASN A 13 4.744 -0.382 2.952 1.00 0.00 N ATOM 219 CA ASN A 13 5.616 -1.096 3.881 1.00 0.00 C ATOM 220 C ASN A 13 6.798 -1.734 3.152 1.00 0.00 C ATOM 221 O ASN A 13 7.947 -1.571 3.563 1.00 0.00 O ATOM 222 CB ASN A 13 4.839 -2.168 4.653 1.00 0.00 C ATOM 223 CG ASN A 13 3.422 -2.353 4.150 1.00 0.00 C ATOM 224 OD1 ASN A 13 2.599 -1.320 4.296 1.00 0.00 O flip ATOM 225 ND2 ASN A 13 3.069 -3.416 3.641 1.00 0.00 N flip ATOM 0 H ASN A 13 3.972 -0.937 2.583 1.00 0.00 H new ATOM 0 HA ASN A 13 6.001 -0.364 4.591 1.00 0.00 H new ATOM 0 HB2 ASN A 13 5.371 -3.117 4.580 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.811 -1.898 5.709 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.735 -4.183 3.549 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.111 -3.530 3.311 1.00 0.00 H new ATOM 232 N TRP A 14 6.516 -2.462 2.072 1.00 0.00 N ATOM 233 CA TRP A 14 7.576 -3.115 1.307 1.00 0.00 C ATOM 234 C TRP A 14 8.107 -2.202 0.209 1.00 0.00 C ATOM 235 O TRP A 14 9.315 -2.133 -0.016 1.00 0.00 O ATOM 236 CB TRP A 14 7.103 -4.442 0.703 1.00 0.00 C ATOM 237 CG TRP A 14 5.705 -4.422 0.158 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.546 -4.400 0.875 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.321 -4.450 -1.222 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.466 -4.406 0.029 1.00 0.00 N ATOM 241 CE2 TRP A 14 3.915 -4.437 -1.264 1.00 0.00 C ATOM 242 CE3 TRP A 14 6.029 -4.480 -2.426 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.205 -4.457 -2.462 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.324 -4.498 -3.615 1.00 0.00 C ATOM 245 CH2 TRP A 14 3.925 -4.487 -3.625 1.00 0.00 C ATOM 0 H TRP A 14 5.574 -2.613 1.711 1.00 0.00 H new ATOM 0 HA TRP A 14 8.385 -3.328 2.005 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.786 -4.725 -0.098 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.169 -5.217 1.467 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.486 -4.381 1.953 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.488 -4.390 0.317 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.109 -4.489 -2.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.125 -4.449 -2.473 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.862 -4.521 -4.551 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.403 -4.503 -4.570 1.00 0.00 H new ATOM 256 N LEU A 15 7.206 -1.499 -0.471 1.00 0.00 N ATOM 257 CA LEU A 15 7.606 -0.589 -1.538 1.00 0.00 C ATOM 258 C LEU A 15 8.608 0.432 -1.008 1.00 0.00 C ATOM 259 O LEU A 15 9.539 0.826 -1.711 1.00 0.00 O ATOM 260 CB LEU A 15 6.378 0.106 -2.148 1.00 0.00 C ATOM 261 CG LEU A 15 6.103 1.530 -1.662 1.00 0.00 C ATOM 262 CD1 LEU A 15 6.895 2.539 -2.480 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.616 1.839 -1.736 1.00 0.00 C ATOM 0 H LEU A 15 6.201 -1.542 -0.303 1.00 0.00 H new ATOM 0 HA LEU A 15 8.088 -1.165 -2.328 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.500 0.130 -3.231 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.499 -0.504 -1.939 1.00 0.00 H new ATOM 0 HG LEU A 15 6.422 1.604 -0.622 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.685 3.546 -2.118 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.961 2.332 -2.380 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.608 2.463 -3.529 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.438 2.856 -1.387 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.276 1.745 -2.767 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.067 1.138 -1.107 1.00 0.00 H new ATOM 275 N TRP A 16 8.422 0.840 0.245 1.00 0.00 N ATOM 276 CA TRP A 16 9.321 1.796 0.876 1.00 0.00 C ATOM 277 C TRP A 16 10.693 1.163 1.066 1.00 0.00 C ATOM 278 O TRP A 16 11.720 1.837 0.997 1.00 0.00 O ATOM 279 CB TRP A 16 8.760 2.249 2.226 1.00 0.00 C ATOM 280 CG TRP A 16 8.631 3.737 2.348 1.00 0.00 C ATOM 281 CD1 TRP A 16 9.233 4.538 3.275 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.847 4.603 1.518 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.874 5.849 3.071 1.00 0.00 N ATOM 284 CE2 TRP A 16 8.024 5.914 1.998 1.00 0.00 C ATOM 285 CE3 TRP A 16 7.015 4.397 0.414 1.00 0.00 C ATOM 286 CZ2 TRP A 16 7.399 7.013 1.412 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.395 5.487 -0.167 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.590 6.781 0.333 1.00 0.00 C ATOM 0 H TRP A 16 7.657 0.523 0.841 1.00 0.00 H new ATOM 0 HA TRP A 16 9.414 2.669 0.231 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.781 1.793 2.376 1.00 0.00 H new ATOM 0 HB3 TRP A 16 9.408 1.881 3.022 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.895 4.192 4.055 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.189 6.644 3.627 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.859 3.403 0.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.548 8.012 1.795 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.750 5.339 -1.020 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.092 7.613 -0.143 1.00 0.00 H new ATOM 299 N TYR A 17 10.692 -0.147 1.290 1.00 0.00 N ATOM 300 CA TYR A 17 11.924 -0.899 1.475 1.00 0.00 C ATOM 301 C TYR A 17 12.674 -1.007 0.149 1.00 0.00 C ATOM 302 O TYR A 17 13.903 -1.079 0.119 1.00 0.00 O ATOM 303 CB TYR A 17 11.607 -2.295 2.035 1.00 0.00 C ATOM 304 CG TYR A 17 12.481 -3.404 1.485 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.756 -3.626 1.992 1.00 0.00 C ATOM 306 CD2 TYR A 17 12.030 -4.226 0.460 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.556 -4.636 1.492 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.824 -5.238 -0.045 1.00 0.00 C ATOM 309 CZ TYR A 17 14.086 -5.439 0.474 1.00 0.00 C ATOM 310 OH TYR A 17 14.880 -6.446 -0.026 1.00 0.00 O ATOM 0 H TYR A 17 9.844 -0.711 1.348 1.00 0.00 H new ATOM 0 HA TYR A 17 12.560 -0.376 2.189 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.712 -2.270 3.120 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.565 -2.531 1.821 1.00 0.00 H new ATOM 0 HD1 TYR A 17 14.127 -2.999 2.789 1.00 0.00 H new ATOM 0 HD2 TYR A 17 11.042 -4.072 0.051 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.545 -4.796 1.897 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.458 -5.868 -0.842 1.00 0.00 H new ATOM 0 HH TYR A 17 14.400 -6.919 -0.738 1.00 0.00 H new ATOM 320 N ILE A 18 11.916 -1.015 -0.944 1.00 0.00 N ATOM 321 CA ILE A 18 12.490 -1.112 -2.280 1.00 0.00 C ATOM 322 C ILE A 18 13.256 0.156 -2.642 1.00 0.00 C ATOM 323 O ILE A 18 14.350 0.092 -3.203 1.00 0.00 O ATOM 324 CB ILE A 18 11.397 -1.367 -3.339 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.700 -2.702 -3.069 1.00 0.00 C ATOM 326 CG2 ILE A 18 11.992 -1.352 -4.739 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.309 -2.791 -3.658 1.00 0.00 C ATOM 0 H ILE A 18 10.898 -0.955 -0.929 1.00 0.00 H new ATOM 0 HA ILE A 18 13.180 -1.955 -2.272 1.00 0.00 H new ATOM 0 HB ILE A 18 10.659 -0.568 -3.273 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.310 -3.509 -3.476 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.640 -2.859 -1.992 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.205 -1.534 -5.471 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.448 -0.381 -4.930 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.750 -2.131 -4.821 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.877 -3.765 -3.426 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.683 -2.006 -3.233 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.363 -2.666 -4.739 1.00 0.00 H new ATOM 339 N LYS A 19 12.675 1.307 -2.319 1.00 0.00 N ATOM 340 CA LYS A 19 13.303 2.589 -2.611 1.00 0.00 C ATOM 341 C LYS A 19 14.316 2.956 -1.532 1.00 0.00 C ATOM 342 O LYS A 19 15.409 2.352 -1.523 1.00 0.00 O ATOM 343 CB LYS A 19 12.244 3.687 -2.725 1.00 0.00 C ATOM 344 CG LYS A 19 11.357 3.550 -3.952 1.00 0.00 C ATOM 345 CD LYS A 19 11.140 4.892 -4.633 1.00 0.00 C ATOM 346 CE LYS A 19 10.020 5.678 -3.972 1.00 0.00 C ATOM 347 NZ LYS A 19 10.321 7.139 -3.924 1.00 0.00 N ATOM 0 H LYS A 19 11.770 1.377 -1.855 1.00 0.00 H new ATOM 0 HA LYS A 19 13.827 2.499 -3.563 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.620 3.672 -1.832 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.740 4.657 -2.752 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.812 2.853 -4.656 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.395 3.128 -3.662 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.062 5.472 -4.598 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.903 4.733 -5.685 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.091 5.516 -4.519 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.863 5.306 -2.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.534 7.641 -3.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.194 7.296 -3.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.446 7.500 -4.891 1.00 0.00 H new HETATM 361 N NH2 A 20 13.889 3.198 -0.298 1.00 0.00 N TER 364 NH2 A 20