USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=7 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+ -174:sc= 0 (180deg=-0.0451) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 156:sc= -0.0492 (180deg=-0.409) USER MOD Single : A 7 LYS NZ :NH3+ 153:sc= -0.107 (180deg=-0.609) USER MOD Single : A 11 LYS NZ :NH3+ 156:sc= -0.167 (180deg=-1.11) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -161:sc= -0.0144 (180deg=-0.594) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.081) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -25.135 -1.993 2.764 1.00 0.00 N ATOM 2 CA GLY A 1 -25.749 -2.778 1.655 1.00 0.00 C ATOM 3 C GLY A 1 -25.229 -2.264 0.317 1.00 0.00 C ATOM 4 O GLY A 1 -24.853 -3.046 -0.556 1.00 0.00 O ATOM 0 H1 GLY A 1 -25.410 -2.408 3.677 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.099 -2.014 2.672 1.00 0.00 H new ATOM 0 H3 GLY A 1 -25.467 -1.008 2.718 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -25.509 -3.835 1.768 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -26.835 -2.692 1.692 1.00 0.00 H new ATOM 10 N LEU A 2 -25.209 -0.943 0.164 1.00 0.00 N ATOM 11 CA LEU A 2 -24.732 -0.334 -1.073 1.00 0.00 C ATOM 12 C LEU A 2 -23.213 -0.186 -1.046 1.00 0.00 C ATOM 13 O LEU A 2 -22.497 -0.921 -1.727 1.00 0.00 O ATOM 14 CB LEU A 2 -25.380 1.044 -1.260 1.00 0.00 C ATOM 15 CG LEU A 2 -26.763 0.880 -1.897 1.00 0.00 C ATOM 16 CD1 LEU A 2 -27.635 -0.009 -1.008 1.00 0.00 C ATOM 17 CD2 LEU A 2 -27.422 2.255 -2.046 1.00 0.00 C ATOM 0 H LEU A 2 -25.515 -0.279 0.875 1.00 0.00 H new ATOM 0 HA LEU A 2 -25.007 -0.981 -1.906 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -25.469 1.548 -0.298 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -24.750 1.671 -1.891 1.00 0.00 H new ATOM 0 HG LEU A 2 -26.657 0.418 -2.879 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -28.619 -0.125 -1.463 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -27.167 -0.988 -0.901 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -27.741 0.451 -0.026 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -28.406 2.139 -2.499 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -27.527 2.717 -1.064 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -26.802 2.889 -2.681 1.00 0.00 H new ATOM 29 N TRP A 3 -22.728 0.768 -0.258 1.00 0.00 N ATOM 30 CA TRP A 3 -21.293 1.004 -0.153 1.00 0.00 C ATOM 31 C TRP A 3 -20.536 -0.316 -0.031 1.00 0.00 C ATOM 32 O TRP A 3 -20.396 -0.864 1.061 1.00 0.00 O ATOM 33 CB TRP A 3 -20.993 1.879 1.066 1.00 0.00 C ATOM 34 CG TRP A 3 -21.966 3.013 1.116 1.00 0.00 C ATOM 35 CD1 TRP A 3 -22.041 4.016 0.211 1.00 0.00 C ATOM 36 CD2 TRP A 3 -23.002 3.277 2.104 1.00 0.00 C ATOM 37 NE1 TRP A 3 -23.055 4.879 0.582 1.00 0.00 N ATOM 38 CE2 TRP A 3 -23.679 4.466 1.744 1.00 0.00 C ATOM 39 CE3 TRP A 3 -23.415 2.606 3.269 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -24.728 4.971 2.511 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -24.471 3.111 4.044 1.00 0.00 C ATOM 42 CH2 TRP A 3 -25.126 4.292 3.666 1.00 0.00 C ATOM 0 H TRP A 3 -23.303 1.386 0.314 1.00 0.00 H new ATOM 0 HA TRP A 3 -20.964 1.515 -1.058 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -21.061 1.286 1.978 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -19.974 2.262 1.010 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -21.411 4.125 -0.660 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -23.311 5.718 0.062 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -22.916 1.696 3.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -25.230 5.880 2.215 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -24.781 2.587 4.936 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -25.937 4.676 4.267 1.00 0.00 H new ATOM 53 N SER A 4 -20.050 -0.817 -1.163 1.00 0.00 N ATOM 54 CA SER A 4 -19.308 -2.073 -1.177 1.00 0.00 C ATOM 55 C SER A 4 -18.374 -2.124 -2.382 1.00 0.00 C ATOM 56 O SER A 4 -18.721 -1.657 -3.467 1.00 0.00 O ATOM 57 CB SER A 4 -20.278 -3.253 -1.231 1.00 0.00 C ATOM 58 OG SER A 4 -19.558 -4.463 -1.030 1.00 0.00 O ATOM 0 H SER A 4 -20.156 -0.376 -2.077 1.00 0.00 H new ATOM 0 HA SER A 4 -18.714 -2.135 -0.265 1.00 0.00 H new ATOM 0 HB2 SER A 4 -21.046 -3.142 -0.466 1.00 0.00 H new ATOM 0 HB3 SER A 4 -20.788 -3.276 -2.194 1.00 0.00 H new ATOM 0 HG SER A 4 -20.178 -5.222 -1.062 1.00 0.00 H new ATOM 64 N LYS A 5 -17.189 -2.692 -2.185 1.00 0.00 N ATOM 65 CA LYS A 5 -16.214 -2.797 -3.264 1.00 0.00 C ATOM 66 C LYS A 5 -15.661 -1.418 -3.616 1.00 0.00 C ATOM 67 O LYS A 5 -14.848 -1.279 -4.530 1.00 0.00 O ATOM 68 CB LYS A 5 -16.868 -3.425 -4.500 1.00 0.00 C ATOM 69 CG LYS A 5 -15.800 -4.097 -5.368 1.00 0.00 C ATOM 70 CD LYS A 5 -16.415 -4.511 -6.706 1.00 0.00 C ATOM 71 CE LYS A 5 -15.486 -5.499 -7.413 1.00 0.00 C ATOM 72 NZ LYS A 5 -15.532 -6.814 -6.712 1.00 0.00 N ATOM 0 H LYS A 5 -16.882 -3.084 -1.295 1.00 0.00 H new ATOM 0 HA LYS A 5 -15.392 -3.431 -2.931 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -17.615 -4.158 -4.195 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -17.389 -2.660 -5.076 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -14.968 -3.413 -5.534 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -15.397 -4.970 -4.856 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -17.392 -4.967 -6.543 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -16.573 -3.633 -7.332 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -15.789 -5.619 -8.453 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -14.466 -5.114 -7.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -15.257 -7.569 -7.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -14.874 -6.801 -5.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -16.497 -6.990 -6.368 1.00 0.00 H new ATOM 86 N ILE A 6 -16.114 -0.402 -2.885 1.00 0.00 N ATOM 87 CA ILE A 6 -15.663 0.966 -3.124 1.00 0.00 C ATOM 88 C ILE A 6 -14.665 1.397 -2.053 1.00 0.00 C ATOM 89 O ILE A 6 -13.676 2.069 -2.348 1.00 0.00 O ATOM 90 CB ILE A 6 -16.862 1.916 -3.117 1.00 0.00 C ATOM 91 CG1 ILE A 6 -17.822 1.531 -4.245 1.00 0.00 C ATOM 92 CG2 ILE A 6 -16.377 3.352 -3.327 1.00 0.00 C ATOM 93 CD1 ILE A 6 -19.146 2.275 -4.065 1.00 0.00 C ATOM 0 H ILE A 6 -16.789 -0.499 -2.127 1.00 0.00 H new ATOM 0 HA ILE A 6 -15.173 1.003 -4.097 1.00 0.00 H new ATOM 0 HB ILE A 6 -17.378 1.844 -2.159 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -17.382 1.778 -5.211 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -17.994 0.455 -4.239 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -17.231 4.029 -3.322 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -15.692 3.626 -2.524 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -15.861 3.426 -4.285 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -19.830 2.001 -4.868 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -19.587 2.006 -3.105 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -18.966 3.350 -4.093 1.00 0.00 H new ATOM 105 N LYS A 7 -14.931 1.007 -0.811 1.00 0.00 N ATOM 106 CA LYS A 7 -14.050 1.361 0.296 1.00 0.00 C ATOM 107 C LYS A 7 -12.775 0.523 0.255 1.00 0.00 C ATOM 108 O LYS A 7 -11.681 1.051 0.059 1.00 0.00 O ATOM 109 CB LYS A 7 -14.768 1.136 1.630 1.00 0.00 C ATOM 110 CG LYS A 7 -15.773 2.268 1.868 1.00 0.00 C ATOM 111 CD LYS A 7 -16.541 2.018 3.172 1.00 0.00 C ATOM 112 CE LYS A 7 -15.758 2.593 4.357 1.00 0.00 C ATOM 113 NZ LYS A 7 -15.764 4.080 4.280 1.00 0.00 N ATOM 0 H LYS A 7 -15.743 0.450 -0.547 1.00 0.00 H new ATOM 0 HA LYS A 7 -13.784 2.414 0.201 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -15.282 0.175 1.621 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -14.044 1.102 2.444 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -15.252 3.224 1.920 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -16.469 2.330 1.032 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -17.527 2.480 3.118 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -16.697 0.949 3.313 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -16.205 2.265 5.296 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -14.733 2.221 4.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -15.664 4.478 5.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.971 4.400 3.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -16.660 4.402 3.863 1.00 0.00 H new ATOM 127 N ALA A 8 -12.925 -0.783 0.444 1.00 0.00 N ATOM 128 CA ALA A 8 -11.779 -1.685 0.430 1.00 0.00 C ATOM 129 C ALA A 8 -10.936 -1.463 -0.815 1.00 0.00 C ATOM 130 O ALA A 8 -9.718 -1.641 -0.798 1.00 0.00 O ATOM 131 CB ALA A 8 -12.258 -3.136 0.472 1.00 0.00 C ATOM 0 H ALA A 8 -13.823 -1.239 0.608 1.00 0.00 H new ATOM 0 HA ALA A 8 -11.168 -1.478 1.308 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -11.397 -3.804 0.461 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -12.835 -3.302 1.382 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -12.884 -3.338 -0.397 1.00 0.00 H new ATOM 137 N ALA A 9 -11.596 -1.072 -1.890 1.00 0.00 N ATOM 138 CA ALA A 9 -10.909 -0.822 -3.152 1.00 0.00 C ATOM 139 C ALA A 9 -9.747 0.142 -2.944 1.00 0.00 C ATOM 140 O ALA A 9 -8.657 -0.060 -3.478 1.00 0.00 O ATOM 141 CB ALA A 9 -11.886 -0.238 -4.175 1.00 0.00 C ATOM 0 H ALA A 9 -12.604 -0.920 -1.919 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.519 -1.769 -3.526 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.363 -0.055 -5.114 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.700 -0.943 -4.344 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.291 0.700 -3.796 1.00 0.00 H new ATOM 147 N GLY A 10 -9.985 1.191 -2.162 1.00 0.00 N ATOM 148 CA GLY A 10 -8.946 2.176 -1.891 1.00 0.00 C ATOM 149 C GLY A 10 -7.719 1.508 -1.289 1.00 0.00 C ATOM 150 O GLY A 10 -6.633 1.550 -1.865 1.00 0.00 O ATOM 0 H GLY A 10 -10.879 1.379 -1.709 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.672 2.687 -2.814 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.326 2.935 -1.207 1.00 0.00 H new ATOM 154 N LYS A 11 -7.895 0.884 -0.129 1.00 0.00 N ATOM 155 CA LYS A 11 -6.786 0.203 0.527 1.00 0.00 C ATOM 156 C LYS A 11 -6.040 -0.657 -0.485 1.00 0.00 C ATOM 157 O LYS A 11 -4.821 -0.810 -0.410 1.00 0.00 O ATOM 158 CB LYS A 11 -7.307 -0.675 1.666 1.00 0.00 C ATOM 159 CG LYS A 11 -7.733 0.207 2.842 1.00 0.00 C ATOM 160 CD LYS A 11 -8.129 -0.678 4.025 1.00 0.00 C ATOM 161 CE LYS A 11 -8.720 0.190 5.137 1.00 0.00 C ATOM 162 NZ LYS A 11 -9.895 0.941 4.611 1.00 0.00 N ATOM 0 H LYS A 11 -8.783 0.836 0.371 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.106 0.949 0.938 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.152 -1.272 1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.532 -1.373 1.984 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.917 0.870 3.127 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.571 0.840 2.551 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.856 -1.425 3.707 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.258 -1.219 4.395 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.021 -0.434 5.979 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.967 0.885 5.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.525 1.195 5.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.569 1.806 4.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.412 0.346 3.932 1.00 0.00 H new ATOM 176 N GLU A 12 -6.785 -1.207 -1.438 1.00 0.00 N ATOM 177 CA GLU A 12 -6.197 -2.041 -2.472 1.00 0.00 C ATOM 178 C GLU A 12 -5.575 -1.172 -3.559 1.00 0.00 C ATOM 179 O GLU A 12 -4.681 -1.610 -4.284 1.00 0.00 O ATOM 180 CB GLU A 12 -7.265 -2.947 -3.088 1.00 0.00 C ATOM 181 CG GLU A 12 -7.731 -3.967 -2.048 1.00 0.00 C ATOM 182 CD GLU A 12 -8.838 -4.839 -2.632 1.00 0.00 C ATOM 183 OE1 GLU A 12 -9.424 -4.435 -3.623 1.00 0.00 O ATOM 184 OE2 GLU A 12 -9.084 -5.899 -2.079 1.00 0.00 O ATOM 0 H GLU A 12 -7.795 -1.089 -1.513 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.420 -2.658 -2.020 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.110 -2.350 -3.431 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.862 -3.460 -3.961 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -6.893 -4.590 -1.736 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.094 -3.452 -1.158 1.00 0.00 H new ATOM 191 N ALA A 13 -6.052 0.065 -3.665 1.00 0.00 N ATOM 192 CA ALA A 13 -5.533 0.991 -4.666 1.00 0.00 C ATOM 193 C ALA A 13 -4.331 1.750 -4.116 1.00 0.00 C ATOM 194 O ALA A 13 -3.461 2.186 -4.870 1.00 0.00 O ATOM 195 CB ALA A 13 -6.624 1.984 -5.071 1.00 0.00 C ATOM 0 H ALA A 13 -6.791 0.447 -3.075 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.220 0.419 -5.539 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.230 2.673 -5.819 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.473 1.442 -5.488 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.948 2.546 -4.195 1.00 0.00 H new ATOM 201 N ALA A 14 -4.289 1.905 -2.794 1.00 0.00 N ATOM 202 CA ALA A 14 -3.189 2.614 -2.150 1.00 0.00 C ATOM 203 C ALA A 14 -2.089 1.643 -1.731 1.00 0.00 C ATOM 204 O ALA A 14 -1.016 2.061 -1.294 1.00 0.00 O ATOM 205 CB ALA A 14 -3.704 3.363 -0.919 1.00 0.00 C ATOM 0 H ALA A 14 -4.999 1.551 -2.153 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.774 3.324 -2.865 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.878 3.891 -0.442 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.466 4.081 -1.222 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.135 2.652 -0.214 1.00 0.00 H new ATOM 211 N LYS A 15 -2.360 0.348 -1.863 1.00 0.00 N ATOM 212 CA LYS A 15 -1.377 -0.663 -1.488 1.00 0.00 C ATOM 213 C LYS A 15 -0.083 -0.470 -2.272 1.00 0.00 C ATOM 214 O LYS A 15 1.008 -0.540 -1.709 1.00 0.00 O ATOM 215 CB LYS A 15 -1.938 -2.069 -1.739 1.00 0.00 C ATOM 216 CG LYS A 15 -1.916 -2.390 -3.237 1.00 0.00 C ATOM 217 CD LYS A 15 -2.676 -3.694 -3.489 1.00 0.00 C ATOM 218 CE LYS A 15 -2.413 -4.172 -4.917 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.338 -5.294 -5.243 1.00 0.00 N ATOM 0 H LYS A 15 -3.240 -0.023 -2.222 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.160 -0.553 -0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.349 -2.806 -1.193 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.958 -2.134 -1.361 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.371 -1.576 -3.801 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.887 -2.483 -3.585 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.359 -4.455 -2.776 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.744 -3.539 -3.337 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.558 -3.351 -5.619 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.378 -4.499 -5.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.160 -5.620 -6.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.179 -6.079 -4.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.322 -4.967 -5.163 1.00 0.00 H new ATOM 233 N ALA A 16 -0.208 -0.205 -3.570 1.00 0.00 N ATOM 234 CA ALA A 16 0.963 0.010 -4.407 1.00 0.00 C ATOM 235 C ALA A 16 1.920 0.942 -3.694 1.00 0.00 C ATOM 236 O ALA A 16 3.069 0.597 -3.418 1.00 0.00 O ATOM 237 CB ALA A 16 0.544 0.643 -5.731 1.00 0.00 C ATOM 0 H ALA A 16 -1.100 -0.135 -4.059 1.00 0.00 H new ATOM 0 HA ALA A 16 1.448 -0.947 -4.601 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.425 0.802 -6.353 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.151 -0.020 -6.247 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.058 1.600 -5.539 1.00 0.00 H new ATOM 243 N ALA A 17 1.413 2.120 -3.384 1.00 0.00 N ATOM 244 CA ALA A 17 2.199 3.119 -2.676 1.00 0.00 C ATOM 245 C ALA A 17 2.830 2.494 -1.444 1.00 0.00 C ATOM 246 O ALA A 17 4.047 2.514 -1.267 1.00 0.00 O ATOM 247 CB ALA A 17 1.301 4.277 -2.248 1.00 0.00 C ATOM 0 H ALA A 17 0.462 2.411 -3.610 1.00 0.00 H new ATOM 0 HA ALA A 17 2.980 3.491 -3.339 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.895 5.022 -1.718 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.850 4.733 -3.129 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.516 3.905 -1.590 1.00 0.00 H new ATOM 253 N ALA A 18 1.973 1.942 -0.603 1.00 0.00 N ATOM 254 CA ALA A 18 2.406 1.293 0.633 1.00 0.00 C ATOM 255 C ALA A 18 3.771 0.629 0.457 1.00 0.00 C ATOM 256 O ALA A 18 4.753 1.042 1.074 1.00 0.00 O ATOM 257 CB ALA A 18 1.372 0.247 1.061 1.00 0.00 C ATOM 0 H ALA A 18 0.964 1.928 -0.751 1.00 0.00 H new ATOM 0 HA ALA A 18 2.494 2.057 1.406 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.700 -0.233 1.983 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.411 0.733 1.227 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.268 -0.504 0.278 1.00 0.00 H new ATOM 263 N LYS A 19 3.831 -0.401 -0.385 1.00 0.00 N ATOM 264 CA LYS A 19 5.088 -1.100 -0.620 1.00 0.00 C ATOM 265 C LYS A 19 6.065 -0.190 -1.355 1.00 0.00 C ATOM 266 O LYS A 19 7.126 0.154 -0.833 1.00 0.00 O ATOM 267 CB LYS A 19 4.863 -2.377 -1.450 1.00 0.00 C ATOM 268 CG LYS A 19 3.458 -2.950 -1.195 1.00 0.00 C ATOM 269 CD LYS A 19 2.546 -2.640 -2.390 1.00 0.00 C ATOM 270 CE LYS A 19 2.812 -3.640 -3.519 1.00 0.00 C ATOM 271 NZ LYS A 19 2.008 -4.875 -3.290 1.00 0.00 N ATOM 0 H LYS A 19 3.035 -0.765 -0.908 1.00 0.00 H new ATOM 0 HA LYS A 19 5.502 -1.379 0.349 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.983 -2.154 -2.510 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.617 -3.121 -1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.517 -4.027 -1.041 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.039 -2.520 -0.285 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.501 -2.692 -2.085 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.725 -1.624 -2.742 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.552 -3.197 -4.480 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.873 -3.886 -3.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.189 -5.554 -4.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.277 -5.301 -2.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.997 -4.633 -3.273 1.00 0.00 H new ATOM 285 N ALA A 20 5.694 0.196 -2.571 1.00 0.00 N ATOM 286 CA ALA A 20 6.539 1.068 -3.382 1.00 0.00 C ATOM 287 C ALA A 20 7.174 2.155 -2.521 1.00 0.00 C ATOM 288 O ALA A 20 8.248 2.666 -2.841 1.00 0.00 O ATOM 289 CB ALA A 20 5.709 1.713 -4.491 1.00 0.00 C ATOM 0 H ALA A 20 4.818 -0.079 -3.016 1.00 0.00 H new ATOM 0 HA ALA A 20 7.331 0.464 -3.825 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.346 2.362 -5.092 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.282 0.936 -5.125 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.906 2.302 -4.049 1.00 0.00 H new ATOM 295 N ALA A 21 6.504 2.506 -1.428 1.00 0.00 N ATOM 296 CA ALA A 21 7.010 3.536 -0.526 1.00 0.00 C ATOM 297 C ALA A 21 7.864 2.913 0.575 1.00 0.00 C ATOM 298 O ALA A 21 9.087 3.052 0.579 1.00 0.00 O ATOM 299 CB ALA A 21 5.843 4.298 0.102 1.00 0.00 C ATOM 0 H ALA A 21 5.614 2.095 -1.146 1.00 0.00 H new ATOM 0 HA ALA A 21 7.627 4.226 -1.102 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.229 5.065 0.774 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.251 4.768 -0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.216 3.605 0.664 1.00 0.00 H new ATOM 305 N GLY A 22 7.209 2.228 1.509 1.00 0.00 N ATOM 306 CA GLY A 22 7.917 1.589 2.613 1.00 0.00 C ATOM 307 C GLY A 22 9.167 0.871 2.121 1.00 0.00 C ATOM 308 O GLY A 22 10.263 1.089 2.636 1.00 0.00 O ATOM 0 H GLY A 22 6.197 2.102 1.523 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.193 2.339 3.355 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.257 0.878 3.109 1.00 0.00 H new ATOM 312 N LYS A 23 8.998 0.011 1.122 1.00 0.00 N ATOM 313 CA LYS A 23 10.126 -0.734 0.569 1.00 0.00 C ATOM 314 C LYS A 23 11.349 0.171 0.442 1.00 0.00 C ATOM 315 O LYS A 23 12.331 0.010 1.166 1.00 0.00 O ATOM 316 CB LYS A 23 9.752 -1.300 -0.806 1.00 0.00 C ATOM 317 CG LYS A 23 10.600 -2.540 -1.105 1.00 0.00 C ATOM 318 CD LYS A 23 12.085 -2.174 -1.055 1.00 0.00 C ATOM 319 CE LYS A 23 12.904 -3.253 -1.766 1.00 0.00 C ATOM 320 NZ LYS A 23 12.402 -4.599 -1.368 1.00 0.00 N ATOM 0 H LYS A 23 8.100 -0.187 0.681 1.00 0.00 H new ATOM 0 HA LYS A 23 10.367 -1.556 1.243 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.693 -1.558 -0.827 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.911 -0.545 -1.576 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.384 -3.324 -0.379 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.346 -2.937 -2.088 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.248 -1.207 -1.531 1.00 0.00 H new ATOM 0 HD3 LYS A 23 12.412 -2.079 -0.019 1.00 0.00 H new ATOM 0 HE2 LYS A 23 12.828 -3.129 -2.846 1.00 0.00 H new ATOM 0 HE3 LYS A 23 13.958 -3.155 -1.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 13.127 -5.315 -1.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 12.192 -4.604 -0.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.536 -4.818 -1.901 1.00 0.00 H new ATOM 334 N ALA A 24 11.280 1.123 -0.481 1.00 0.00 N ATOM 335 CA ALA A 24 12.386 2.049 -0.695 1.00 0.00 C ATOM 336 C ALA A 24 12.704 2.814 0.587 1.00 0.00 C ATOM 337 O ALA A 24 13.843 3.229 0.807 1.00 0.00 O ATOM 338 CB ALA A 24 12.030 3.038 -1.806 1.00 0.00 C ATOM 0 H ALA A 24 10.476 1.274 -1.090 1.00 0.00 H new ATOM 0 HA ALA A 24 13.264 1.474 -0.987 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.861 3.727 -1.960 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.834 2.493 -2.729 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.141 3.600 -1.521 1.00 0.00 H new ATOM 344 N ALA A 25 11.693 3.000 1.431 1.00 0.00 N ATOM 345 CA ALA A 25 11.882 3.719 2.687 1.00 0.00 C ATOM 346 C ALA A 25 12.885 2.990 3.576 1.00 0.00 C ATOM 347 O ALA A 25 13.853 3.585 4.051 1.00 0.00 O ATOM 348 CB ALA A 25 10.545 3.856 3.421 1.00 0.00 C ATOM 0 H ALA A 25 10.743 2.666 1.270 1.00 0.00 H new ATOM 0 HA ALA A 25 12.271 4.712 2.460 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.697 4.394 4.357 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.842 4.407 2.796 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.143 2.865 3.633 1.00 0.00 H new ATOM 354 N LEU A 26 12.651 1.699 3.795 1.00 0.00 N ATOM 355 CA LEU A 26 13.544 0.902 4.627 1.00 0.00 C ATOM 356 C LEU A 26 14.805 0.533 3.854 1.00 0.00 C ATOM 357 O LEU A 26 15.879 0.375 4.436 1.00 0.00 O ATOM 358 CB LEU A 26 12.833 -0.377 5.088 1.00 0.00 C ATOM 359 CG LEU A 26 11.737 -0.031 6.106 1.00 0.00 C ATOM 360 CD1 LEU A 26 10.380 -0.536 5.606 1.00 0.00 C ATOM 361 CD2 LEU A 26 12.054 -0.692 7.452 1.00 0.00 C ATOM 0 H LEU A 26 11.857 1.187 3.411 1.00 0.00 H new ATOM 0 HA LEU A 26 13.823 1.495 5.498 1.00 0.00 H new ATOM 0 HB2 LEU A 26 12.396 -0.889 4.231 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.553 -1.062 5.535 1.00 0.00 H new ATOM 0 HG LEU A 26 11.699 1.051 6.228 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.608 -0.286 6.334 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.145 -0.064 4.652 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.420 -1.617 5.476 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.274 -0.444 8.172 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.100 -1.774 7.324 1.00 0.00 H new ATOM 0 HD23 LEU A 26 13.014 -0.329 7.818 1.00 0.00 H new ATOM 373 N ASN A 27 14.669 0.396 2.538 1.00 0.00 N ATOM 374 CA ASN A 27 15.806 0.046 1.695 1.00 0.00 C ATOM 375 C ASN A 27 16.994 0.956 1.992 1.00 0.00 C ATOM 376 O ASN A 27 18.145 0.524 1.941 1.00 0.00 O ATOM 377 CB ASN A 27 15.419 0.173 0.219 1.00 0.00 C ATOM 378 CG ASN A 27 16.447 -0.541 -0.653 1.00 0.00 C ATOM 379 OD1 ASN A 27 16.685 -1.737 -0.480 1.00 0.00 O ATOM 380 ND2 ASN A 27 17.074 0.124 -1.585 1.00 0.00 N ATOM 0 H ASN A 27 13.790 0.521 2.036 1.00 0.00 H new ATOM 0 HA ASN A 27 16.090 -0.984 1.909 1.00 0.00 H new ATOM 0 HB2 ASN A 27 14.430 -0.256 0.055 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.360 1.225 -0.061 1.00 0.00 H new ATOM 0 HD21 ASN A 27 17.763 -0.347 -2.172 1.00 0.00 H new ATOM 0 HD22 ASN A 27 16.875 1.114 -1.726 1.00 0.00 H new ATOM 387 N ALA A 28 16.705 2.215 2.303 1.00 0.00 N ATOM 388 CA ALA A 28 17.759 3.176 2.608 1.00 0.00 C ATOM 389 C ALA A 28 18.626 2.672 3.756 1.00 0.00 C ATOM 390 O ALA A 28 19.847 2.834 3.743 1.00 0.00 O ATOM 391 CB ALA A 28 17.144 4.525 2.983 1.00 0.00 C ATOM 0 H ALA A 28 15.758 2.592 2.350 1.00 0.00 H new ATOM 0 HA ALA A 28 18.383 3.296 1.722 1.00 0.00 H new ATOM 0 HB1 ALA A 28 17.938 5.237 3.209 1.00 0.00 H new ATOM 0 HB2 ALA A 28 16.549 4.898 2.149 1.00 0.00 H new ATOM 0 HB3 ALA A 28 16.506 4.403 3.858 1.00 0.00 H new ATOM 397 N VAL A 29 17.988 2.061 4.749 1.00 0.00 N ATOM 398 CA VAL A 29 18.711 1.537 5.901 1.00 0.00 C ATOM 399 C VAL A 29 19.787 0.553 5.455 1.00 0.00 C ATOM 400 O VAL A 29 20.910 0.572 5.960 1.00 0.00 O ATOM 401 CB VAL A 29 17.740 0.836 6.853 1.00 0.00 C ATOM 402 CG1 VAL A 29 18.484 0.408 8.119 1.00 0.00 C ATOM 403 CG2 VAL A 29 16.611 1.799 7.227 1.00 0.00 C ATOM 0 H VAL A 29 16.979 1.917 4.779 1.00 0.00 H new ATOM 0 HA VAL A 29 19.187 2.371 6.417 1.00 0.00 H new ATOM 0 HB VAL A 29 17.322 -0.044 6.363 1.00 0.00 H new ATOM 0 HG11 VAL A 29 17.792 -0.091 8.797 1.00 0.00 H new ATOM 0 HG12 VAL A 29 19.289 -0.277 7.854 1.00 0.00 H new ATOM 0 HG13 VAL A 29 18.902 1.287 8.610 1.00 0.00 H new ATOM 0 HG21 VAL A 29 15.918 1.301 7.905 1.00 0.00 H new ATOM 0 HG22 VAL A 29 17.030 2.678 7.717 1.00 0.00 H new ATOM 0 HG23 VAL A 29 16.080 2.105 6.326 1.00 0.00 H new ATOM 413 N SER A 30 19.436 -0.307 4.505 1.00 0.00 N ATOM 414 CA SER A 30 20.380 -1.297 3.997 1.00 0.00 C ATOM 415 C SER A 30 21.612 -0.613 3.414 1.00 0.00 C ATOM 416 O SER A 30 22.737 -1.073 3.604 1.00 0.00 O ATOM 417 CB SER A 30 19.711 -2.152 2.922 1.00 0.00 C ATOM 418 OG SER A 30 18.603 -2.839 3.488 1.00 0.00 O ATOM 0 H SER A 30 18.512 -0.339 4.074 1.00 0.00 H new ATOM 0 HA SER A 30 20.691 -1.934 4.825 1.00 0.00 H new ATOM 0 HB2 SER A 30 19.380 -1.523 2.096 1.00 0.00 H new ATOM 0 HB3 SER A 30 20.426 -2.866 2.513 1.00 0.00 H new ATOM 0 HG SER A 30 18.171 -3.387 2.800 1.00 0.00 H new ATOM 424 N GLU A 31 21.393 0.487 2.699 1.00 0.00 N ATOM 425 CA GLU A 31 22.491 1.223 2.092 1.00 0.00 C ATOM 426 C GLU A 31 23.281 1.985 3.152 1.00 0.00 C ATOM 427 O GLU A 31 24.461 2.285 2.965 1.00 0.00 O ATOM 428 CB GLU A 31 21.943 2.205 1.053 1.00 0.00 C ATOM 429 CG GLU A 31 21.673 1.468 -0.260 1.00 0.00 C ATOM 430 CD GLU A 31 20.925 2.379 -1.228 1.00 0.00 C ATOM 431 OE1 GLU A 31 21.096 3.583 -1.128 1.00 0.00 O ATOM 432 OE2 GLU A 31 20.192 1.860 -2.053 1.00 0.00 O ATOM 0 H GLU A 31 20.469 0.884 2.528 1.00 0.00 H new ATOM 0 HA GLU A 31 23.158 0.511 1.606 1.00 0.00 H new ATOM 0 HB2 GLU A 31 21.024 2.663 1.420 1.00 0.00 H new ATOM 0 HB3 GLU A 31 22.657 3.012 0.888 1.00 0.00 H new ATOM 0 HG2 GLU A 31 22.614 1.146 -0.705 1.00 0.00 H new ATOM 0 HG3 GLU A 31 21.087 0.569 -0.068 1.00 0.00 H new ATOM 439 N ALA A 32 22.622 2.296 4.263 1.00 0.00 N ATOM 440 CA ALA A 32 23.272 3.026 5.346 1.00 0.00 C ATOM 441 C ALA A 32 24.658 2.456 5.629 1.00 0.00 C ATOM 442 O ALA A 32 25.671 3.111 5.383 1.00 0.00 O ATOM 443 CB ALA A 32 22.418 2.949 6.613 1.00 0.00 C ATOM 0 H ALA A 32 21.646 2.056 4.437 1.00 0.00 H new ATOM 0 HA ALA A 32 23.379 4.067 5.040 1.00 0.00 H new ATOM 0 HB1 ALA A 32 22.910 3.496 7.417 1.00 0.00 H new ATOM 0 HB2 ALA A 32 21.440 3.389 6.420 1.00 0.00 H new ATOM 0 HB3 ALA A 32 22.295 1.906 6.906 1.00 0.00 H new ATOM 449 N VAL A 33 24.696 1.233 6.149 1.00 0.00 N ATOM 450 CA VAL A 33 25.965 0.585 6.465 1.00 0.00 C ATOM 451 C VAL A 33 26.983 0.822 5.354 1.00 0.00 C ATOM 452 O VAL A 33 26.616 0.937 4.184 1.00 0.00 O ATOM 453 CB VAL A 33 25.751 -0.919 6.654 1.00 0.00 C ATOM 454 CG1 VAL A 33 25.442 -1.570 5.304 1.00 0.00 C ATOM 455 CG2 VAL A 33 27.020 -1.541 7.242 1.00 0.00 C ATOM 0 H VAL A 33 23.869 0.674 6.359 1.00 0.00 H new ATOM 0 HA VAL A 33 26.350 1.016 7.389 1.00 0.00 H new ATOM 0 HB VAL A 33 24.914 -1.083 7.332 1.00 0.00 H new ATOM 0 HG11 VAL A 33 25.290 -2.640 5.442 1.00 0.00 H new ATOM 0 HG12 VAL A 33 24.539 -1.127 4.885 1.00 0.00 H new ATOM 0 HG13 VAL A 33 26.277 -1.407 4.622 1.00 0.00 H new ATOM 0 HG21 VAL A 33 26.871 -2.612 7.378 1.00 0.00 H new ATOM 0 HG22 VAL A 33 27.856 -1.374 6.562 1.00 0.00 H new ATOM 0 HG23 VAL A 33 27.238 -1.080 8.205 1.00 0.00 H new HETATM 465 N NH2 A 34 28.251 0.902 5.652 1.00 0.00 N TER 468 NH2 A 34