USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 245 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -61:sc= 1.18 USER MOD Single : A 5 LYS NZ :NH3+ -162:sc= -0.0534 (180deg=-0.632) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -110:sc= -1.03 (180deg=-2.79!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0531) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= -0.697 F(o=-1.8!,f=-0.7) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.369 1.839 2.515 1.00 0.00 N ATOM 2 CA GLY A 1 -23.478 2.969 2.905 1.00 0.00 C ATOM 3 C GLY A 1 -22.108 2.782 2.264 1.00 0.00 C ATOM 4 O GLY A 1 -21.510 1.709 2.354 1.00 0.00 O ATOM 0 H1 GLY A 1 -25.304 1.967 2.953 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.471 1.819 1.480 1.00 0.00 H new ATOM 0 H3 GLY A 1 -23.955 0.942 2.840 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.914 3.916 2.587 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -23.381 3.012 3.990 1.00 0.00 H new ATOM 10 N LEU A 2 -21.614 3.833 1.617 1.00 0.00 N ATOM 11 CA LEU A 2 -20.310 3.773 0.964 1.00 0.00 C ATOM 12 C LEU A 2 -19.217 3.470 1.984 1.00 0.00 C ATOM 13 O LEU A 2 -18.470 4.361 2.391 1.00 0.00 O ATOM 14 CB LEU A 2 -20.012 5.105 0.270 1.00 0.00 C ATOM 15 CG LEU A 2 -20.801 5.192 -1.039 1.00 0.00 C ATOM 16 CD1 LEU A 2 -22.299 5.066 -0.748 1.00 0.00 C ATOM 17 CD2 LEU A 2 -20.524 6.540 -1.710 1.00 0.00 C ATOM 0 H LEU A 2 -22.092 4.730 1.531 1.00 0.00 H new ATOM 0 HA LEU A 2 -20.330 2.975 0.222 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -20.281 5.935 0.924 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -18.944 5.190 0.069 1.00 0.00 H new ATOM 0 HG LEU A 2 -20.493 4.383 -1.701 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -22.858 5.128 -1.682 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -22.497 4.107 -0.270 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -22.610 5.873 -0.085 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -21.085 6.604 -2.642 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -20.831 7.347 -1.045 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -19.458 6.629 -1.921 1.00 0.00 H new ATOM 29 N TRP A 3 -19.130 2.209 2.395 1.00 0.00 N ATOM 30 CA TRP A 3 -18.125 1.800 3.368 1.00 0.00 C ATOM 31 C TRP A 3 -17.972 0.282 3.374 1.00 0.00 C ATOM 32 O TRP A 3 -16.857 -0.239 3.409 1.00 0.00 O ATOM 33 CB TRP A 3 -18.527 2.279 4.764 1.00 0.00 C ATOM 34 CG TRP A 3 -17.413 2.010 5.725 1.00 0.00 C ATOM 35 CD1 TRP A 3 -16.186 2.577 5.671 1.00 0.00 C ATOM 36 CD2 TRP A 3 -17.402 1.120 6.879 1.00 0.00 C ATOM 37 NE1 TRP A 3 -15.422 2.092 6.718 1.00 0.00 N ATOM 38 CE2 TRP A 3 -16.128 1.192 7.490 1.00 0.00 C ATOM 39 CE3 TRP A 3 -18.364 0.267 7.448 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -15.819 0.442 8.627 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -18.057 -0.488 8.592 1.00 0.00 C ATOM 42 CH2 TRP A 3 -16.786 -0.401 9.179 1.00 0.00 C ATOM 0 H TRP A 3 -19.739 1.458 2.072 1.00 0.00 H new ATOM 0 HA TRP A 3 -17.172 2.249 3.089 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -18.753 3.345 4.743 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -19.433 1.767 5.089 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -15.856 3.292 4.931 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -14.456 2.366 6.897 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -19.345 0.192 7.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -14.839 0.513 9.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -18.804 -1.139 9.022 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -16.555 -0.986 10.057 1.00 0.00 H new ATOM 53 N SER A 4 -19.099 -0.422 3.336 1.00 0.00 N ATOM 54 CA SER A 4 -19.081 -1.881 3.336 1.00 0.00 C ATOM 55 C SER A 4 -18.962 -2.413 1.912 1.00 0.00 C ATOM 56 O SER A 4 -19.428 -3.511 1.608 1.00 0.00 O ATOM 57 CB SER A 4 -20.360 -2.418 3.977 1.00 0.00 C ATOM 58 OG SER A 4 -20.351 -3.839 3.927 1.00 0.00 O ATOM 0 H SER A 4 -20.031 -0.009 3.305 1.00 0.00 H new ATOM 0 HA SER A 4 -18.218 -2.216 3.912 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.432 -2.080 5.011 1.00 0.00 H new ATOM 0 HB3 SER A 4 -21.233 -2.030 3.453 1.00 0.00 H new ATOM 0 HG SER A 4 -20.324 -4.133 2.993 1.00 0.00 H new ATOM 64 N LYS A 5 -18.334 -1.628 1.043 1.00 0.00 N ATOM 65 CA LYS A 5 -18.160 -2.029 -0.348 1.00 0.00 C ATOM 66 C LYS A 5 -17.114 -1.153 -1.032 1.00 0.00 C ATOM 67 O LYS A 5 -17.282 -0.754 -2.184 1.00 0.00 O ATOM 68 CB LYS A 5 -19.494 -1.916 -1.093 1.00 0.00 C ATOM 69 CG LYS A 5 -19.463 -2.795 -2.346 1.00 0.00 C ATOM 70 CD LYS A 5 -20.678 -2.482 -3.221 1.00 0.00 C ATOM 71 CE LYS A 5 -20.864 -3.593 -4.258 1.00 0.00 C ATOM 72 NZ LYS A 5 -19.530 -4.055 -4.735 1.00 0.00 N ATOM 0 H LYS A 5 -17.939 -0.716 1.275 1.00 0.00 H new ATOM 0 HA LYS A 5 -17.818 -3.064 -0.370 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -20.312 -2.224 -0.442 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -19.680 -0.878 -1.370 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -18.544 -2.617 -2.905 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -19.466 -3.848 -2.064 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -21.571 -2.395 -2.603 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -20.541 -1.523 -3.721 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -21.414 -4.426 -3.820 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -21.455 -3.227 -5.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -19.641 -4.571 -5.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -18.910 -3.233 -4.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -19.106 -4.684 -4.024 1.00 0.00 H new ATOM 86 N ILE A 6 -16.035 -0.857 -0.312 1.00 0.00 N ATOM 87 CA ILE A 6 -14.962 -0.024 -0.852 1.00 0.00 C ATOM 88 C ILE A 6 -13.617 -0.738 -0.740 1.00 0.00 C ATOM 89 O ILE A 6 -12.652 -0.372 -1.411 1.00 0.00 O ATOM 90 CB ILE A 6 -14.899 1.301 -0.091 1.00 0.00 C ATOM 91 CG1 ILE A 6 -13.806 2.186 -0.696 1.00 0.00 C ATOM 92 CG2 ILE A 6 -14.578 1.030 1.380 1.00 0.00 C ATOM 93 CD1 ILE A 6 -13.967 3.618 -0.184 1.00 0.00 C ATOM 0 H ILE A 6 -15.880 -1.180 0.643 1.00 0.00 H new ATOM 0 HA ILE A 6 -15.172 0.167 -1.904 1.00 0.00 H new ATOM 0 HB ILE A 6 -15.861 1.808 -0.166 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.822 1.801 -0.428 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.870 2.168 -1.784 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -14.533 1.974 1.923 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -15.356 0.400 1.812 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -13.616 0.522 1.455 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.189 4.248 -0.615 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -14.946 4.000 -0.474 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -13.882 3.628 0.903 1.00 0.00 H new ATOM 105 N LYS A 7 -13.560 -1.756 0.112 1.00 0.00 N ATOM 106 CA LYS A 7 -12.328 -2.512 0.304 1.00 0.00 C ATOM 107 C LYS A 7 -11.812 -3.047 -1.028 1.00 0.00 C ATOM 108 O LYS A 7 -10.613 -3.008 -1.302 1.00 0.00 O ATOM 109 CB LYS A 7 -12.576 -3.680 1.262 1.00 0.00 C ATOM 110 CG LYS A 7 -12.716 -3.150 2.691 1.00 0.00 C ATOM 111 CD LYS A 7 -12.996 -4.315 3.641 1.00 0.00 C ATOM 112 CE LYS A 7 -12.824 -3.851 5.088 1.00 0.00 C ATOM 113 NZ LYS A 7 -13.284 -4.925 6.013 1.00 0.00 N ATOM 0 H LYS A 7 -14.347 -2.075 0.677 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.578 -1.845 0.729 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -13.480 -4.216 0.972 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.752 -4.391 1.206 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -11.804 -2.634 2.990 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.525 -2.422 2.743 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.008 -4.688 3.486 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -12.316 -5.141 3.430 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.778 -3.612 5.283 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.396 -2.939 5.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -13.167 -4.609 6.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.287 -5.132 5.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.719 -5.784 5.856 1.00 0.00 H new ATOM 127 N ALA A 8 -12.727 -3.544 -1.854 1.00 0.00 N ATOM 128 CA ALA A 8 -12.355 -4.084 -3.156 1.00 0.00 C ATOM 129 C ALA A 8 -11.359 -3.171 -3.850 1.00 0.00 C ATOM 130 O ALA A 8 -10.182 -3.501 -3.994 1.00 0.00 O ATOM 131 CB ALA A 8 -13.600 -4.242 -4.030 1.00 0.00 C ATOM 0 H ALA A 8 -13.725 -3.584 -1.647 1.00 0.00 H new ATOM 0 HA ALA A 8 -11.891 -5.058 -3.004 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -13.314 -4.646 -5.001 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -14.300 -4.923 -3.546 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -14.074 -3.270 -4.167 1.00 0.00 H new ATOM 137 N ALA A 9 -11.849 -2.026 -4.278 1.00 0.00 N ATOM 138 CA ALA A 9 -11.015 -1.048 -4.964 1.00 0.00 C ATOM 139 C ALA A 9 -9.881 -0.578 -4.059 1.00 0.00 C ATOM 140 O ALA A 9 -8.985 0.147 -4.496 1.00 0.00 O ATOM 141 CB ALA A 9 -11.861 0.153 -5.392 1.00 0.00 C ATOM 0 H ALA A 9 -12.823 -1.745 -4.165 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.586 -1.522 -5.846 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.229 0.879 -5.904 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.651 -0.180 -6.066 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.306 0.617 -4.512 1.00 0.00 H new ATOM 147 N GLY A 10 -9.924 -0.993 -2.798 1.00 0.00 N ATOM 148 CA GLY A 10 -8.893 -0.605 -1.842 1.00 0.00 C ATOM 149 C GLY A 10 -7.561 -1.259 -2.183 1.00 0.00 C ATOM 150 O GLY A 10 -6.591 -0.575 -2.506 1.00 0.00 O ATOM 0 H GLY A 10 -10.655 -1.593 -2.416 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.781 0.479 -1.842 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.197 -0.894 -0.836 1.00 0.00 H new ATOM 154 N LYS A 11 -7.517 -2.586 -2.113 1.00 0.00 N ATOM 155 CA LYS A 11 -6.291 -3.308 -2.425 1.00 0.00 C ATOM 156 C LYS A 11 -5.674 -2.756 -3.705 1.00 0.00 C ATOM 157 O LYS A 11 -4.454 -2.743 -3.865 1.00 0.00 O ATOM 158 CB LYS A 11 -6.587 -4.800 -2.596 1.00 0.00 C ATOM 159 CG LYS A 11 -7.346 -5.315 -1.370 1.00 0.00 C ATOM 160 CD LYS A 11 -7.304 -6.847 -1.342 1.00 0.00 C ATOM 161 CE LYS A 11 -5.879 -7.333 -1.040 1.00 0.00 C ATOM 162 NZ LYS A 11 -5.182 -7.648 -2.319 1.00 0.00 N ATOM 0 H LYS A 11 -8.305 -3.176 -1.847 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.588 -3.178 -1.602 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.178 -4.963 -3.497 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.657 -5.354 -2.720 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.901 -4.913 -0.460 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.380 -4.970 -1.399 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.992 -7.223 -0.585 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.636 -7.245 -2.301 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.330 -6.567 -0.493 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.912 -8.217 -0.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.051 -8.677 -2.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.754 -7.309 -3.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.254 -7.179 -2.333 1.00 0.00 H new ATOM 176 N GLU A 12 -6.533 -2.291 -4.608 1.00 0.00 N ATOM 177 CA GLU A 12 -6.074 -1.728 -5.867 1.00 0.00 C ATOM 178 C GLU A 12 -5.630 -0.284 -5.666 1.00 0.00 C ATOM 179 O GLU A 12 -4.788 0.227 -6.405 1.00 0.00 O ATOM 180 CB GLU A 12 -7.196 -1.781 -6.905 1.00 0.00 C ATOM 181 CG GLU A 12 -7.458 -3.236 -7.301 1.00 0.00 C ATOM 182 CD GLU A 12 -8.734 -3.327 -8.132 1.00 0.00 C ATOM 183 OE1 GLU A 12 -8.963 -2.433 -8.930 1.00 0.00 O ATOM 184 OE2 GLU A 12 -9.463 -4.290 -7.958 1.00 0.00 O ATOM 0 H GLU A 12 -7.546 -2.294 -4.489 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.227 -2.315 -6.224 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.103 -1.335 -6.498 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.921 -1.198 -7.784 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -6.614 -3.624 -7.871 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.551 -3.854 -6.408 1.00 0.00 H new ATOM 191 N ALA A 13 -6.199 0.370 -4.657 1.00 0.00 N ATOM 192 CA ALA A 13 -5.849 1.755 -4.364 1.00 0.00 C ATOM 193 C ALA A 13 -4.618 1.811 -3.465 1.00 0.00 C ATOM 194 O ALA A 13 -3.903 2.813 -3.436 1.00 0.00 O ATOM 195 CB ALA A 13 -7.021 2.455 -3.672 1.00 0.00 C ATOM 0 H ALA A 13 -6.899 -0.033 -4.034 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.627 2.264 -5.302 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.751 3.489 -3.457 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.893 2.436 -4.325 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.254 1.939 -2.740 1.00 0.00 H new ATOM 201 N ALA A 14 -4.378 0.727 -2.734 1.00 0.00 N ATOM 202 CA ALA A 14 -3.231 0.658 -1.834 1.00 0.00 C ATOM 203 C ALA A 14 -2.026 0.041 -2.538 1.00 0.00 C ATOM 204 O ALA A 14 -0.907 0.093 -2.028 1.00 0.00 O ATOM 205 CB ALA A 14 -3.585 -0.179 -0.603 1.00 0.00 C ATOM 0 H ALA A 14 -4.959 -0.112 -2.746 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.976 1.672 -1.527 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.725 -0.226 0.064 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.425 0.279 -0.081 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.858 -1.187 -0.915 1.00 0.00 H new ATOM 211 N LYS A 15 -2.261 -0.545 -3.709 1.00 0.00 N ATOM 212 CA LYS A 15 -1.180 -1.170 -4.464 1.00 0.00 C ATOM 213 C LYS A 15 -0.069 -0.161 -4.743 1.00 0.00 C ATOM 214 O LYS A 15 1.105 -0.447 -4.522 1.00 0.00 O ATOM 215 CB LYS A 15 -1.717 -1.745 -5.782 1.00 0.00 C ATOM 216 CG LYS A 15 -1.898 -0.627 -6.813 1.00 0.00 C ATOM 217 CD LYS A 15 -2.680 -1.162 -8.015 1.00 0.00 C ATOM 218 CE LYS A 15 -2.667 -0.121 -9.137 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.317 -0.691 -10.351 1.00 0.00 N ATOM 0 H LYS A 15 -3.179 -0.600 -4.151 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.767 -1.983 -3.868 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.027 -2.496 -6.167 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.669 -2.246 -5.607 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.429 0.213 -6.365 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.926 -0.254 -7.135 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.237 -2.095 -8.365 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.706 -1.386 -7.724 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.193 0.779 -8.819 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.642 0.172 -9.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.308 0.016 -11.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.797 -1.538 -10.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.300 -0.949 -10.130 1.00 0.00 H new ATOM 233 N ALA A 16 -0.445 1.026 -5.211 1.00 0.00 N ATOM 234 CA ALA A 16 0.540 2.061 -5.492 1.00 0.00 C ATOM 235 C ALA A 16 1.446 2.219 -4.290 1.00 0.00 C ATOM 236 O ALA A 16 2.658 2.021 -4.370 1.00 0.00 O ATOM 237 CB ALA A 16 -0.164 3.389 -5.771 1.00 0.00 C ATOM 0 H ALA A 16 -1.411 1.291 -5.401 1.00 0.00 H new ATOM 0 HA ALA A 16 1.125 1.776 -6.366 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.580 4.158 -5.980 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.823 3.278 -6.632 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.751 3.680 -4.900 1.00 0.00 H new ATOM 243 N ALA A 17 0.832 2.556 -3.170 1.00 0.00 N ATOM 244 CA ALA A 17 1.567 2.719 -1.924 1.00 0.00 C ATOM 245 C ALA A 17 2.493 1.534 -1.723 1.00 0.00 C ATOM 246 O ALA A 17 3.702 1.684 -1.552 1.00 0.00 O ATOM 247 CB ALA A 17 0.590 2.793 -0.753 1.00 0.00 C ATOM 0 H ALA A 17 -0.172 2.722 -3.095 1.00 0.00 H new ATOM 0 HA ALA A 17 2.149 3.639 -1.971 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.145 2.915 0.177 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.079 3.643 -0.890 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.005 1.874 -0.709 1.00 0.00 H new ATOM 253 N ALA A 18 1.894 0.356 -1.752 1.00 0.00 N ATOM 254 CA ALA A 18 2.630 -0.895 -1.581 1.00 0.00 C ATOM 255 C ALA A 18 4.036 -0.788 -2.171 1.00 0.00 C ATOM 256 O ALA A 18 5.026 -0.818 -1.439 1.00 0.00 O ATOM 257 CB ALA A 18 1.866 -2.038 -2.261 1.00 0.00 C ATOM 0 H ALA A 18 0.891 0.235 -1.893 1.00 0.00 H new ATOM 0 HA ALA A 18 2.722 -1.099 -0.514 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.416 -2.970 -2.133 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.878 -2.134 -1.810 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.760 -1.823 -3.324 1.00 0.00 H new ATOM 263 N LYS A 19 4.121 -0.664 -3.494 1.00 0.00 N ATOM 264 CA LYS A 19 5.417 -0.555 -4.153 1.00 0.00 C ATOM 265 C LYS A 19 6.055 0.794 -3.843 1.00 0.00 C ATOM 266 O LYS A 19 7.104 0.867 -3.204 1.00 0.00 O ATOM 267 CB LYS A 19 5.270 -0.704 -5.678 1.00 0.00 C ATOM 268 CG LYS A 19 4.080 -1.617 -6.022 1.00 0.00 C ATOM 269 CD LYS A 19 2.906 -0.768 -6.525 1.00 0.00 C ATOM 270 CE LYS A 19 3.119 -0.413 -8.000 1.00 0.00 C ATOM 271 NZ LYS A 19 2.752 -1.581 -8.850 1.00 0.00 N ATOM 0 H LYS A 19 3.318 -0.637 -4.122 1.00 0.00 H new ATOM 0 HA LYS A 19 6.053 -1.356 -3.776 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.126 0.276 -6.132 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.186 -1.118 -6.098 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.372 -2.339 -6.784 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.779 -2.186 -5.142 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.971 -1.315 -6.404 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.822 0.142 -5.931 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.511 0.451 -8.269 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.159 -0.137 -8.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.683 -1.280 -9.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.481 -2.317 -8.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.835 -1.962 -8.539 1.00 0.00 H new ATOM 285 N ALA A 20 5.410 1.860 -4.308 1.00 0.00 N ATOM 286 CA ALA A 20 5.916 3.211 -4.083 1.00 0.00 C ATOM 287 C ALA A 20 6.473 3.353 -2.669 1.00 0.00 C ATOM 288 O ALA A 20 7.358 4.171 -2.420 1.00 0.00 O ATOM 289 CB ALA A 20 4.794 4.229 -4.296 1.00 0.00 C ATOM 0 H ALA A 20 4.541 1.816 -4.840 1.00 0.00 H new ATOM 0 HA ALA A 20 6.720 3.399 -4.795 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.178 5.235 -4.127 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.420 4.150 -5.317 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.983 4.028 -3.596 1.00 0.00 H new ATOM 295 N ALA A 21 5.947 2.553 -1.748 1.00 0.00 N ATOM 296 CA ALA A 21 6.396 2.596 -0.360 1.00 0.00 C ATOM 297 C ALA A 21 7.529 1.601 -0.130 1.00 0.00 C ATOM 298 O ALA A 21 8.671 1.990 0.115 1.00 0.00 O ATOM 299 CB ALA A 21 5.231 2.267 0.575 1.00 0.00 C ATOM 0 H ALA A 21 5.213 1.870 -1.935 1.00 0.00 H new ATOM 0 HA ALA A 21 6.762 3.601 -0.148 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.574 2.301 1.609 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.433 2.996 0.433 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.855 1.269 0.350 1.00 0.00 H new ATOM 305 N GLY A 22 7.204 0.314 -0.212 1.00 0.00 N ATOM 306 CA GLY A 22 8.201 -0.732 -0.012 1.00 0.00 C ATOM 307 C GLY A 22 9.506 -0.384 -0.719 1.00 0.00 C ATOM 308 O GLY A 22 10.587 -0.501 -0.142 1.00 0.00 O ATOM 0 H GLY A 22 6.264 -0.028 -0.414 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.385 -0.865 1.054 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.820 -1.680 -0.391 1.00 0.00 H new ATOM 312 N LYS A 23 9.396 0.047 -1.971 1.00 0.00 N ATOM 313 CA LYS A 23 10.573 0.413 -2.748 1.00 0.00 C ATOM 314 C LYS A 23 11.483 1.330 -1.933 1.00 0.00 C ATOM 315 O LYS A 23 12.578 0.938 -1.532 1.00 0.00 O ATOM 316 CB LYS A 23 10.144 1.119 -4.039 1.00 0.00 C ATOM 317 CG LYS A 23 11.223 0.944 -5.112 1.00 0.00 C ATOM 318 CD LYS A 23 12.547 1.524 -4.609 1.00 0.00 C ATOM 319 CE LYS A 23 13.479 1.778 -5.795 1.00 0.00 C ATOM 320 NZ LYS A 23 14.867 1.997 -5.300 1.00 0.00 N ATOM 0 H LYS A 23 8.510 0.151 -2.466 1.00 0.00 H new ATOM 0 HA LYS A 23 11.124 -0.493 -2.999 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.198 0.708 -4.392 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.979 2.179 -3.846 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.345 -0.113 -5.351 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.921 1.446 -6.031 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.367 2.454 -4.069 1.00 0.00 H new ATOM 0 HD3 LYS A 23 13.015 0.834 -3.907 1.00 0.00 H new ATOM 0 HE2 LYS A 23 13.455 0.929 -6.478 1.00 0.00 H new ATOM 0 HE3 LYS A 23 13.141 2.649 -6.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 15.500 2.170 -6.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 14.883 2.820 -4.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 15.188 1.154 -4.782 1.00 0.00 H new ATOM 334 N ALA A 24 11.019 2.552 -1.697 1.00 0.00 N ATOM 335 CA ALA A 24 11.798 3.520 -0.931 1.00 0.00 C ATOM 336 C ALA A 24 12.048 3.012 0.485 1.00 0.00 C ATOM 337 O ALA A 24 13.071 3.325 1.095 1.00 0.00 O ATOM 338 CB ALA A 24 11.056 4.856 -0.873 1.00 0.00 C ATOM 0 H ALA A 24 10.115 2.895 -2.022 1.00 0.00 H new ATOM 0 HA ALA A 24 12.759 3.658 -1.427 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.643 5.574 -0.300 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.908 5.234 -1.885 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.088 4.714 -0.393 1.00 0.00 H new ATOM 344 N ALA A 25 11.108 2.228 1.005 1.00 0.00 N ATOM 345 CA ALA A 25 11.241 1.687 2.353 1.00 0.00 C ATOM 346 C ALA A 25 12.588 0.991 2.521 1.00 0.00 C ATOM 347 O ALA A 25 13.233 1.107 3.563 1.00 0.00 O ATOM 348 CB ALA A 25 10.111 0.693 2.632 1.00 0.00 C ATOM 0 H ALA A 25 10.254 1.955 0.519 1.00 0.00 H new ATOM 0 HA ALA A 25 11.181 2.512 3.063 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.218 0.294 3.641 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.150 1.200 2.542 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.159 -0.124 1.912 1.00 0.00 H new ATOM 354 N LEU A 26 13.007 0.268 1.487 1.00 0.00 N ATOM 355 CA LEU A 26 14.281 -0.442 1.531 1.00 0.00 C ATOM 356 C LEU A 26 15.424 0.525 1.823 1.00 0.00 C ATOM 357 O LEU A 26 16.412 0.158 2.460 1.00 0.00 O ATOM 358 CB LEU A 26 14.532 -1.145 0.193 1.00 0.00 C ATOM 359 CG LEU A 26 15.744 -2.081 0.315 1.00 0.00 C ATOM 360 CD1 LEU A 26 15.288 -3.540 0.230 1.00 0.00 C ATOM 361 CD2 LEU A 26 16.736 -1.796 -0.818 1.00 0.00 C ATOM 0 H LEU A 26 12.488 0.159 0.616 1.00 0.00 H new ATOM 0 HA LEU A 26 14.236 -1.183 2.329 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.650 -1.714 -0.100 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.709 -0.406 -0.589 1.00 0.00 H new ATOM 0 HG LEU A 26 16.227 -1.908 1.276 1.00 0.00 H new ATOM 0 HD11 LEU A 26 16.153 -4.197 0.317 1.00 0.00 H new ATOM 0 HD12 LEU A 26 14.589 -3.751 1.040 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.797 -3.712 -0.728 1.00 0.00 H new ATOM 0 HD21 LEU A 26 17.594 -2.462 -0.727 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.248 -1.961 -1.779 1.00 0.00 H new ATOM 0 HD23 LEU A 26 17.072 -0.761 -0.755 1.00 0.00 H new ATOM 373 N ASN A 27 15.283 1.761 1.354 1.00 0.00 N ATOM 374 CA ASN A 27 16.312 2.772 1.571 1.00 0.00 C ATOM 375 C ASN A 27 16.645 2.890 3.055 1.00 0.00 C ATOM 376 O ASN A 27 17.810 3.021 3.431 1.00 0.00 O ATOM 377 CB ASN A 27 15.831 4.126 1.045 1.00 0.00 C ATOM 378 CG ASN A 27 17.007 5.091 0.938 1.00 0.00 C ATOM 379 OD1 ASN A 27 17.822 5.227 1.948 1.00 0.00 O flip ATOM 380 ND2 ASN A 27 17.186 5.741 -0.092 1.00 0.00 N flip ATOM 0 H ASN A 27 14.473 2.085 0.825 1.00 0.00 H new ATOM 0 HA ASN A 27 17.210 2.470 1.033 1.00 0.00 H new ATOM 0 HB2 ASN A 27 15.363 4.001 0.069 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.073 4.536 1.712 1.00 0.00 H new ATOM 0 HD21 ASN A 27 16.548 5.633 -0.880 1.00 0.00 H new ATOM 0 HD22 ASN A 27 17.972 6.387 -0.157 1.00 0.00 H new ATOM 387 N ALA A 28 15.615 2.843 3.894 1.00 0.00 N ATOM 388 CA ALA A 28 15.813 2.947 5.335 1.00 0.00 C ATOM 389 C ALA A 28 16.951 2.036 5.787 1.00 0.00 C ATOM 390 O ALA A 28 17.866 2.470 6.484 1.00 0.00 O ATOM 391 CB ALA A 28 14.527 2.562 6.069 1.00 0.00 C ATOM 0 H ALA A 28 14.643 2.735 3.604 1.00 0.00 H new ATOM 0 HA ALA A 28 16.072 3.979 5.573 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.684 2.642 7.145 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.722 3.233 5.769 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.258 1.536 5.817 1.00 0.00 H new ATOM 397 N VAL A 29 16.884 0.771 5.383 1.00 0.00 N ATOM 398 CA VAL A 29 17.915 -0.193 5.752 1.00 0.00 C ATOM 399 C VAL A 29 19.304 0.380 5.494 1.00 0.00 C ATOM 400 O VAL A 29 20.245 0.113 6.241 1.00 0.00 O ATOM 401 CB VAL A 29 17.735 -1.482 4.948 1.00 0.00 C ATOM 402 CG1 VAL A 29 18.771 -2.514 5.397 1.00 0.00 C ATOM 403 CG2 VAL A 29 16.329 -2.036 5.184 1.00 0.00 C ATOM 0 H VAL A 29 16.134 0.392 4.805 1.00 0.00 H new ATOM 0 HA VAL A 29 17.818 -0.411 6.816 1.00 0.00 H new ATOM 0 HB VAL A 29 17.870 -1.270 3.887 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.642 -3.432 4.824 1.00 0.00 H new ATOM 0 HG12 VAL A 29 19.773 -2.120 5.230 1.00 0.00 H new ATOM 0 HG13 VAL A 29 18.637 -2.727 6.458 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.199 -2.955 4.612 1.00 0.00 H new ATOM 0 HG22 VAL A 29 16.194 -2.247 6.245 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.590 -1.301 4.864 1.00 0.00 H new ATOM 413 N SER A 30 19.426 1.169 4.431 1.00 0.00 N ATOM 414 CA SER A 30 20.707 1.774 4.084 1.00 0.00 C ATOM 415 C SER A 30 21.178 2.710 5.194 1.00 0.00 C ATOM 416 O SER A 30 22.340 2.676 5.597 1.00 0.00 O ATOM 417 CB SER A 30 20.576 2.555 2.776 1.00 0.00 C ATOM 418 OG SER A 30 21.871 2.791 2.239 1.00 0.00 O ATOM 0 H SER A 30 18.660 1.403 3.799 1.00 0.00 H new ATOM 0 HA SER A 30 21.442 0.979 3.961 1.00 0.00 H new ATOM 0 HB2 SER A 30 19.971 1.995 2.063 1.00 0.00 H new ATOM 0 HB3 SER A 30 20.065 3.501 2.954 1.00 0.00 H new ATOM 0 HG SER A 30 21.791 3.290 1.399 1.00 0.00 H new ATOM 424 N GLU A 31 20.267 3.545 5.683 1.00 0.00 N ATOM 425 CA GLU A 31 20.598 4.487 6.745 1.00 0.00 C ATOM 426 C GLU A 31 21.062 3.748 7.996 1.00 0.00 C ATOM 427 O GLU A 31 22.043 4.138 8.632 1.00 0.00 O ATOM 428 CB GLU A 31 19.378 5.347 7.081 1.00 0.00 C ATOM 429 CG GLU A 31 19.775 6.425 8.093 1.00 0.00 C ATOM 430 CD GLU A 31 18.595 7.354 8.354 1.00 0.00 C ATOM 431 OE1 GLU A 31 17.480 6.964 8.046 1.00 0.00 O ATOM 432 OE2 GLU A 31 18.822 8.440 8.860 1.00 0.00 O ATOM 0 H GLU A 31 19.299 3.589 5.363 1.00 0.00 H new ATOM 0 HA GLU A 31 21.408 5.127 6.395 1.00 0.00 H new ATOM 0 HB2 GLU A 31 18.986 5.810 6.176 1.00 0.00 H new ATOM 0 HB3 GLU A 31 18.583 4.724 7.490 1.00 0.00 H new ATOM 0 HG2 GLU A 31 20.096 5.960 9.025 1.00 0.00 H new ATOM 0 HG3 GLU A 31 20.622 6.997 7.714 1.00 0.00 H new ATOM 439 N ALA A 32 20.352 2.680 8.346 1.00 0.00 N ATOM 440 CA ALA A 32 20.700 1.894 9.525 1.00 0.00 C ATOM 441 C ALA A 32 22.207 1.659 9.590 1.00 0.00 C ATOM 442 O ALA A 32 22.937 2.422 10.222 1.00 0.00 O ATOM 443 CB ALA A 32 19.973 0.550 9.491 1.00 0.00 C ATOM 0 H ALA A 32 19.538 2.340 7.834 1.00 0.00 H new ATOM 0 HA ALA A 32 20.393 2.450 10.411 1.00 0.00 H new ATOM 0 HB1 ALA A 32 20.239 -0.030 10.375 1.00 0.00 H new ATOM 0 HB2 ALA A 32 18.896 0.719 9.478 1.00 0.00 H new ATOM 0 HB3 ALA A 32 20.265 0.001 8.596 1.00 0.00 H new ATOM 449 N VAL A 33 22.663 0.598 8.931 1.00 0.00 N ATOM 450 CA VAL A 33 24.085 0.272 8.920 1.00 0.00 C ATOM 451 C VAL A 33 24.899 1.445 8.384 1.00 0.00 C ATOM 452 O VAL A 33 26.080 1.585 8.704 1.00 0.00 O ATOM 453 CB VAL A 33 24.330 -0.962 8.052 1.00 0.00 C ATOM 454 CG1 VAL A 33 25.828 -1.268 8.011 1.00 0.00 C ATOM 455 CG2 VAL A 33 23.582 -2.158 8.645 1.00 0.00 C ATOM 0 H VAL A 33 22.074 -0.046 8.402 1.00 0.00 H new ATOM 0 HA VAL A 33 24.400 0.064 9.943 1.00 0.00 H new ATOM 0 HB VAL A 33 23.970 -0.772 7.041 1.00 0.00 H new ATOM 0 HG11 VAL A 33 26.003 -2.148 7.392 1.00 0.00 H new ATOM 0 HG12 VAL A 33 26.362 -0.416 7.590 1.00 0.00 H new ATOM 0 HG13 VAL A 33 26.188 -1.458 9.022 1.00 0.00 H new ATOM 0 HG21 VAL A 33 23.756 -3.039 8.027 1.00 0.00 H new ATOM 0 HG22 VAL A 33 23.942 -2.347 9.656 1.00 0.00 H new ATOM 0 HG23 VAL A 33 22.514 -1.941 8.675 1.00 0.00 H new HETATM 465 N NH2 A 34 24.335 2.304 7.579 1.00 0.00 N TER 468 NH2 A 34