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+ 140:sc= 0.0902 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0101 USER MOD Single : A 5 LYS NZ :NH3+ 138:sc= -0.0692 (180deg=-0.677) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -107:sc= 0.776 (180deg=-2.12!) USER MOD Single : A 19 LYS NZ :NH3+ 159:sc= -0.996! (180deg=-1.89!) USER MOD Single : A 23 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.136) USER MOD Single : A 27 ASN : amide:sc= -1.24! X(o=-1.2!,f=-0.86) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -25.063 5.853 -2.683 1.00 0.00 N ATOM 2 CA GLY A 1 -23.793 5.236 -3.162 1.00 0.00 C ATOM 3 C GLY A 1 -23.797 3.745 -2.841 1.00 0.00 C ATOM 4 O GLY A 1 -24.510 3.296 -1.943 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.861 6.785 -2.267 1.00 0.00 H new ATOM 0 H2 GLY A 1 -25.718 5.965 -3.483 1.00 0.00 H new ATOM 0 H3 GLY A 1 -25.497 5.240 -1.964 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.686 5.387 -4.236 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.940 5.719 -2.686 1.00 0.00 H new ATOM 10 N LEU A 2 -22.997 2.982 -3.580 1.00 0.00 N ATOM 11 CA LEU A 2 -22.917 1.540 -3.365 1.00 0.00 C ATOM 12 C LEU A 2 -21.854 1.210 -2.320 1.00 0.00 C ATOM 13 O LEU A 2 -20.763 0.748 -2.655 1.00 0.00 O ATOM 14 CB LEU A 2 -22.578 0.835 -4.680 1.00 0.00 C ATOM 15 CG LEU A 2 -23.361 1.483 -5.825 1.00 0.00 C ATOM 16 CD1 LEU A 2 -23.115 0.702 -7.118 1.00 0.00 C ATOM 17 CD2 LEU A 2 -24.856 1.464 -5.494 1.00 0.00 C ATOM 0 H LEU A 2 -22.399 3.334 -4.328 1.00 0.00 H new ATOM 0 HA LEU A 2 -23.885 1.192 -3.004 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -21.508 0.901 -4.875 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -22.825 -0.224 -4.611 1.00 0.00 H new ATOM 0 HG LEU A 2 -23.030 2.513 -5.955 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -23.672 1.163 -7.933 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -22.051 0.714 -7.354 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -23.446 -0.328 -6.989 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -25.415 1.925 -6.308 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -25.187 0.434 -5.365 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -25.032 2.020 -4.573 1.00 0.00 H new ATOM 29 N TRP A 3 -22.181 1.450 -1.054 1.00 0.00 N ATOM 30 CA TRP A 3 -21.246 1.175 0.035 1.00 0.00 C ATOM 31 C TRP A 3 -21.431 -0.251 0.548 1.00 0.00 C ATOM 32 O TRP A 3 -21.083 -0.562 1.687 1.00 0.00 O ATOM 33 CB TRP A 3 -21.473 2.171 1.180 1.00 0.00 C ATOM 34 CG TRP A 3 -20.200 2.360 1.944 1.00 0.00 C ATOM 35 CD1 TRP A 3 -19.069 2.907 1.442 1.00 0.00 C ATOM 36 CD2 TRP A 3 -19.908 2.016 3.329 1.00 0.00 C ATOM 37 NE1 TRP A 3 -18.101 2.920 2.431 1.00 0.00 N ATOM 38 CE2 TRP A 3 -18.570 2.382 3.613 1.00 0.00 C ATOM 39 CE3 TRP A 3 -20.666 1.428 4.359 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -18.005 2.171 4.870 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -20.099 1.216 5.627 1.00 0.00 C ATOM 42 CH2 TRP A 3 -18.771 1.587 5.881 1.00 0.00 C ATOM 0 H TRP A 3 -23.079 1.831 -0.757 1.00 0.00 H new ATOM 0 HA TRP A 3 -20.229 1.283 -0.342 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -21.814 3.126 0.781 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -22.256 1.804 1.844 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -18.942 3.274 0.434 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -17.156 3.283 2.302 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -21.690 1.138 4.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -16.981 2.457 5.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -20.690 0.765 6.411 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -18.341 1.421 6.858 1.00 0.00 H new ATOM 53 N SER A 4 -21.984 -1.114 -0.300 1.00 0.00 N ATOM 54 CA SER A 4 -22.215 -2.506 0.078 1.00 0.00 C ATOM 55 C SER A 4 -21.007 -3.370 -0.269 1.00 0.00 C ATOM 56 O SER A 4 -20.756 -4.388 0.376 1.00 0.00 O ATOM 57 CB SER A 4 -23.451 -3.041 -0.646 1.00 0.00 C ATOM 58 OG SER A 4 -23.331 -2.779 -2.038 1.00 0.00 O ATOM 0 H SER A 4 -22.279 -0.877 -1.247 1.00 0.00 H new ATOM 0 HA SER A 4 -22.374 -2.547 1.156 1.00 0.00 H new ATOM 0 HB2 SER A 4 -23.552 -4.112 -0.473 1.00 0.00 H new ATOM 0 HB3 SER A 4 -24.351 -2.568 -0.252 1.00 0.00 H new ATOM 0 HG SER A 4 -24.121 -3.122 -2.505 1.00 0.00 H new ATOM 64 N LYS A 5 -20.261 -2.961 -1.292 1.00 0.00 N ATOM 65 CA LYS A 5 -19.081 -3.710 -1.715 1.00 0.00 C ATOM 66 C LYS A 5 -17.985 -2.765 -2.195 1.00 0.00 C ATOM 67 O LYS A 5 -17.798 -2.578 -3.397 1.00 0.00 O ATOM 68 CB LYS A 5 -19.453 -4.677 -2.840 1.00 0.00 C ATOM 69 CG LYS A 5 -18.314 -5.677 -3.051 1.00 0.00 C ATOM 70 CD LYS A 5 -18.702 -6.671 -4.147 1.00 0.00 C ATOM 71 CE LYS A 5 -17.576 -7.689 -4.338 1.00 0.00 C ATOM 72 NZ LYS A 5 -17.362 -8.437 -3.068 1.00 0.00 N ATOM 0 H LYS A 5 -20.450 -2.122 -1.840 1.00 0.00 H new ATOM 0 HA LYS A 5 -18.707 -4.273 -0.860 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -20.373 -5.205 -2.590 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -19.642 -4.125 -3.761 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -17.401 -5.151 -3.330 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -18.105 -6.207 -2.122 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -19.626 -7.182 -3.878 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -18.890 -6.142 -5.081 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -17.829 -8.381 -5.142 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -16.658 -7.181 -4.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -17.219 -9.445 -3.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -16.523 -8.062 -2.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -18.195 -8.326 -2.455 1.00 0.00 H new ATOM 86 N ILE A 6 -17.263 -2.173 -1.247 1.00 0.00 N ATOM 87 CA ILE A 6 -16.181 -1.249 -1.582 1.00 0.00 C ATOM 88 C ILE A 6 -14.940 -1.556 -0.750 1.00 0.00 C ATOM 89 O ILE A 6 -13.912 -0.892 -0.882 1.00 0.00 O ATOM 90 CB ILE A 6 -16.633 0.193 -1.329 1.00 0.00 C ATOM 91 CG1 ILE A 6 -15.594 1.168 -1.896 1.00 0.00 C ATOM 92 CG2 ILE A 6 -16.778 0.426 0.177 1.00 0.00 C ATOM 93 CD1 ILE A 6 -16.226 2.553 -2.054 1.00 0.00 C ATOM 0 H ILE A 6 -17.405 -2.315 -0.247 1.00 0.00 H new ATOM 0 HA ILE A 6 -15.932 -1.370 -2.636 1.00 0.00 H new ATOM 0 HB ILE A 6 -17.592 0.360 -1.819 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.732 1.224 -1.232 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -15.232 0.810 -2.860 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -17.100 1.452 0.357 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -17.519 -0.263 0.582 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -15.819 0.255 0.666 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -15.488 3.246 -2.457 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -17.074 2.490 -2.735 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -16.567 2.910 -1.082 1.00 0.00 H new ATOM 105 N LYS A 7 -15.042 -2.568 0.104 1.00 0.00 N ATOM 106 CA LYS A 7 -13.921 -2.956 0.951 1.00 0.00 C ATOM 107 C LYS A 7 -12.708 -3.316 0.099 1.00 0.00 C ATOM 108 O LYS A 7 -11.570 -3.023 0.467 1.00 0.00 O ATOM 109 CB LYS A 7 -14.313 -4.153 1.819 1.00 0.00 C ATOM 110 CG LYS A 7 -15.390 -3.728 2.826 1.00 0.00 C ATOM 111 CD LYS A 7 -16.176 -4.959 3.301 1.00 0.00 C ATOM 112 CE LYS A 7 -17.344 -5.228 2.347 1.00 0.00 C ATOM 113 NZ LYS A 7 -18.136 -6.386 2.847 1.00 0.00 N ATOM 0 H LYS A 7 -15.883 -3.131 0.228 1.00 0.00 H new ATOM 0 HA LYS A 7 -13.663 -2.113 1.592 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -14.686 -4.963 1.192 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -13.439 -4.535 2.346 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -14.927 -3.230 3.678 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -16.067 -3.009 2.366 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -15.519 -5.828 3.341 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -16.550 -4.795 4.312 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -17.978 -4.345 2.273 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -16.969 -5.436 1.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -18.929 -6.569 2.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -17.527 -7.228 2.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -18.505 -6.171 3.795 1.00 0.00 H new ATOM 127 N ALA A 8 -12.959 -3.954 -1.040 1.00 0.00 N ATOM 128 CA ALA A 8 -11.879 -4.350 -1.935 1.00 0.00 C ATOM 129 C ALA A 8 -11.181 -3.125 -2.506 1.00 0.00 C ATOM 130 O ALA A 8 -9.979 -3.145 -2.774 1.00 0.00 O ATOM 131 CB ALA A 8 -12.433 -5.203 -3.078 1.00 0.00 C ATOM 0 H ALA A 8 -13.893 -4.206 -1.363 1.00 0.00 H new ATOM 0 HA ALA A 8 -11.156 -4.933 -1.365 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -11.619 -5.494 -3.742 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -12.906 -6.096 -2.669 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -13.169 -4.627 -3.638 1.00 0.00 H new ATOM 137 N ALA A 9 -11.946 -2.063 -2.684 1.00 0.00 N ATOM 138 CA ALA A 9 -11.408 -0.822 -3.223 1.00 0.00 C ATOM 139 C ALA A 9 -10.337 -0.256 -2.296 1.00 0.00 C ATOM 140 O ALA A 9 -9.355 0.329 -2.750 1.00 0.00 O ATOM 141 CB ALA A 9 -12.529 0.204 -3.397 1.00 0.00 C ATOM 0 H ALA A 9 -12.942 -2.033 -2.464 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.959 -1.035 -4.193 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.116 1.129 -3.801 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.279 -0.189 -4.084 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.992 0.405 -2.431 1.00 0.00 H new ATOM 147 N GLY A 10 -10.533 -0.438 -0.994 1.00 0.00 N ATOM 148 CA GLY A 10 -9.576 0.058 -0.013 1.00 0.00 C ATOM 149 C GLY A 10 -8.222 -0.616 -0.190 1.00 0.00 C ATOM 150 O GLY A 10 -7.212 0.053 -0.406 1.00 0.00 O ATOM 0 H GLY A 10 -11.339 -0.921 -0.597 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.467 1.137 -0.118 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.951 -0.128 0.994 1.00 0.00 H new ATOM 154 N LYS A 11 -8.205 -1.941 -0.103 1.00 0.00 N ATOM 155 CA LYS A 11 -6.961 -2.684 -0.265 1.00 0.00 C ATOM 156 C LYS A 11 -6.220 -2.183 -1.497 1.00 0.00 C ATOM 157 O LYS A 11 -4.990 -2.174 -1.537 1.00 0.00 O ATOM 158 CB LYS A 11 -7.253 -4.179 -0.408 1.00 0.00 C ATOM 159 CG LYS A 11 -7.781 -4.728 0.920 1.00 0.00 C ATOM 160 CD LYS A 11 -7.776 -6.259 0.879 1.00 0.00 C ATOM 161 CE LYS A 11 -8.800 -6.749 -0.148 1.00 0.00 C ATOM 162 NZ LYS A 11 -9.077 -8.195 0.081 1.00 0.00 N ATOM 0 H LYS A 11 -9.027 -2.517 0.077 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.340 -2.530 0.617 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.986 -4.343 -1.198 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.347 -4.711 -0.699 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.162 -4.374 1.744 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.792 -4.362 1.101 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.782 -6.623 0.618 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.014 -6.660 1.864 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.721 -6.173 -0.063 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.420 -6.596 -1.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.773 -8.530 -0.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.196 -8.738 -0.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.456 -8.328 1.040 1.00 0.00 H new ATOM 176 N GLU A 12 -6.982 -1.753 -2.497 1.00 0.00 N ATOM 177 CA GLU A 12 -6.398 -1.237 -3.723 1.00 0.00 C ATOM 178 C GLU A 12 -5.928 0.197 -3.512 1.00 0.00 C ATOM 179 O GLU A 12 -5.021 0.670 -4.195 1.00 0.00 O ATOM 180 CB GLU A 12 -7.426 -1.282 -4.856 1.00 0.00 C ATOM 181 CG GLU A 12 -7.655 -2.734 -5.280 1.00 0.00 C ATOM 182 CD GLU A 12 -8.688 -2.793 -6.400 1.00 0.00 C ATOM 183 OE1 GLU A 12 -9.857 -2.594 -6.113 1.00 0.00 O ATOM 184 OE2 GLU A 12 -8.295 -3.038 -7.529 1.00 0.00 O ATOM 0 H GLU A 12 -8.002 -1.753 -2.480 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.544 -1.858 -3.993 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.365 -0.836 -4.528 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.074 -0.695 -5.705 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -6.717 -3.176 -5.616 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.997 -3.321 -4.427 1.00 0.00 H new ATOM 191 N ALA A 13 -6.547 0.883 -2.555 1.00 0.00 N ATOM 192 CA ALA A 13 -6.177 2.261 -2.258 1.00 0.00 C ATOM 193 C ALA A 13 -4.923 2.293 -1.392 1.00 0.00 C ATOM 194 O ALA A 13 -4.194 3.285 -1.370 1.00 0.00 O ATOM 195 CB ALA A 13 -7.321 2.967 -1.530 1.00 0.00 C ATOM 0 H ALA A 13 -7.300 0.510 -1.977 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.977 2.778 -3.197 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.034 3.996 -1.313 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.210 2.964 -2.160 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.535 2.446 -0.597 1.00 0.00 H new ATOM 201 N ALA A 14 -4.675 1.197 -0.679 1.00 0.00 N ATOM 202 CA ALA A 14 -3.504 1.105 0.186 1.00 0.00 C ATOM 203 C ALA A 14 -2.312 0.548 -0.587 1.00 0.00 C ATOM 204 O ALA A 14 -1.203 0.466 -0.059 1.00 0.00 O ATOM 205 CB ALA A 14 -3.808 0.198 1.380 1.00 0.00 C ATOM 0 H ALA A 14 -5.266 0.365 -0.683 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.258 2.105 0.543 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.929 0.134 2.021 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.642 0.611 1.947 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.070 -0.798 1.023 1.00 0.00 H new ATOM 211 N LYS A 15 -2.549 0.167 -1.839 1.00 0.00 N ATOM 212 CA LYS A 15 -1.485 -0.381 -2.672 1.00 0.00 C ATOM 213 C LYS A 15 -0.371 0.644 -2.861 1.00 0.00 C ATOM 214 O LYS A 15 0.805 0.292 -2.916 1.00 0.00 O ATOM 215 CB LYS A 15 -2.049 -0.802 -4.036 1.00 0.00 C ATOM 216 CG LYS A 15 -2.236 0.430 -4.930 1.00 0.00 C ATOM 217 CD LYS A 15 -3.039 0.042 -6.175 1.00 0.00 C ATOM 218 CE LYS A 15 -3.461 1.308 -6.924 1.00 0.00 C ATOM 219 NZ LYS A 15 -4.571 1.975 -6.189 1.00 0.00 N ATOM 0 H LYS A 15 -3.459 0.227 -2.295 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.070 -1.256 -2.173 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.373 -1.510 -4.515 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.003 -1.313 -3.902 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.754 1.216 -4.380 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.265 0.832 -5.221 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.438 -0.595 -6.825 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.919 -0.534 -5.889 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.613 1.987 -7.018 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.781 1.055 -7.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.462 1.838 -6.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.656 1.561 -5.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.371 2.992 -6.107 1.00 0.00 H new ATOM 233 N ALA A 16 -0.750 1.916 -2.947 1.00 0.00 N ATOM 234 CA ALA A 16 0.230 2.981 -3.116 1.00 0.00 C ATOM 235 C ALA A 16 1.264 2.892 -2.009 1.00 0.00 C ATOM 236 O ALA A 16 2.452 2.680 -2.258 1.00 0.00 O ATOM 237 CB ALA A 16 -0.469 4.340 -3.059 1.00 0.00 C ATOM 0 H ALA A 16 -1.719 2.231 -2.903 1.00 0.00 H new ATOM 0 HA ALA A 16 0.721 2.872 -4.083 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.267 5.134 -3.186 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.210 4.402 -3.856 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.963 4.455 -2.094 1.00 0.00 H new ATOM 243 N ALA A 17 0.791 3.041 -0.783 1.00 0.00 N ATOM 244 CA ALA A 17 1.664 2.961 0.380 1.00 0.00 C ATOM 245 C ALA A 17 2.520 1.710 0.297 1.00 0.00 C ATOM 246 O ALA A 17 3.748 1.767 0.361 1.00 0.00 O ATOM 247 CB ALA A 17 0.822 2.907 1.652 1.00 0.00 C ATOM 0 H ALA A 17 -0.190 3.218 -0.566 1.00 0.00 H new ATOM 0 HA ALA A 17 2.306 3.841 0.402 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.478 2.847 2.520 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.209 3.806 1.721 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.176 2.029 1.624 1.00 0.00 H new ATOM 253 N ALA A 18 1.840 0.585 0.156 1.00 0.00 N ATOM 254 CA ALA A 18 2.495 -0.719 0.060 1.00 0.00 C ATOM 255 C ALA A 18 3.879 -0.598 -0.579 1.00 0.00 C ATOM 256 O ALA A 18 4.881 -0.994 0.017 1.00 0.00 O ATOM 257 CB ALA A 18 1.627 -1.671 -0.768 1.00 0.00 C ATOM 0 H ALA A 18 0.822 0.544 0.104 1.00 0.00 H new ATOM 0 HA ALA A 18 2.619 -1.113 1.069 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.117 -2.642 -0.838 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.656 -1.789 -0.288 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.490 -1.261 -1.768 1.00 0.00 H new ATOM 263 N LYS A 19 3.932 -0.047 -1.790 1.00 0.00 N ATOM 264 CA LYS A 19 5.205 0.115 -2.482 1.00 0.00 C ATOM 265 C LYS A 19 6.019 1.220 -1.823 1.00 0.00 C ATOM 266 O LYS A 19 7.064 0.967 -1.222 1.00 0.00 O ATOM 267 CB LYS A 19 4.982 0.474 -3.958 1.00 0.00 C ATOM 268 CG LYS A 19 3.793 -0.310 -4.539 1.00 0.00 C ATOM 269 CD LYS A 19 2.771 0.676 -5.110 1.00 0.00 C ATOM 270 CE LYS A 19 1.670 -0.090 -5.846 1.00 0.00 C ATOM 271 NZ LYS A 19 1.105 -1.138 -4.949 1.00 0.00 N ATOM 0 H LYS A 19 3.119 0.290 -2.305 1.00 0.00 H new ATOM 0 HA LYS A 19 5.744 -0.830 -2.422 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.798 1.544 -4.053 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.883 0.253 -4.530 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.136 -0.989 -5.319 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.332 -0.922 -3.764 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.338 1.272 -4.306 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.263 1.370 -5.792 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.884 0.596 -6.161 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.073 -0.549 -6.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.159 -1.410 -5.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.727 -1.971 -4.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.034 -0.765 -3.981 1.00 0.00 H new ATOM 285 N ALA A 20 5.528 2.449 -1.947 1.00 0.00 N ATOM 286 CA ALA A 20 6.209 3.600 -1.366 1.00 0.00 C ATOM 287 C ALA A 20 6.753 3.265 0.021 1.00 0.00 C ATOM 288 O ALA A 20 7.665 3.927 0.518 1.00 0.00 O ATOM 289 CB ALA A 20 5.243 4.781 -1.265 1.00 0.00 C ATOM 0 H ALA A 20 4.665 2.673 -2.442 1.00 0.00 H new ATOM 0 HA ALA A 20 7.044 3.866 -2.014 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.759 5.637 -0.830 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.882 5.042 -2.260 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.398 4.507 -0.633 1.00 0.00 H new ATOM 295 N ALA A 21 6.187 2.235 0.642 1.00 0.00 N ATOM 296 CA ALA A 21 6.625 1.823 1.970 1.00 0.00 C ATOM 297 C ALA A 21 7.933 1.043 1.885 1.00 0.00 C ATOM 298 O ALA A 21 8.974 1.508 2.350 1.00 0.00 O ATOM 299 CB ALA A 21 5.551 0.953 2.629 1.00 0.00 C ATOM 0 H ALA A 21 5.430 1.674 0.250 1.00 0.00 H new ATOM 0 HA ALA A 21 6.787 2.717 2.572 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.887 0.650 3.621 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.626 1.522 2.717 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.375 0.067 2.019 1.00 0.00 H new ATOM 305 N GLY A 22 7.874 -0.142 1.286 1.00 0.00 N ATOM 306 CA GLY A 22 9.063 -0.974 1.145 1.00 0.00 C ATOM 307 C GLY A 22 10.113 -0.279 0.287 1.00 0.00 C ATOM 308 O GLY A 22 11.312 -0.391 0.543 1.00 0.00 O ATOM 0 H GLY A 22 7.023 -0.545 0.894 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.478 -1.192 2.129 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.793 -1.929 0.694 1.00 0.00 H new ATOM 312 N LYS A 23 9.655 0.443 -0.731 1.00 0.00 N ATOM 313 CA LYS A 23 10.568 1.154 -1.617 1.00 0.00 C ATOM 314 C LYS A 23 11.600 1.925 -0.800 1.00 0.00 C ATOM 315 O LYS A 23 12.778 1.565 -0.768 1.00 0.00 O ATOM 316 CB LYS A 23 9.782 2.121 -2.510 1.00 0.00 C ATOM 317 CG LYS A 23 10.555 2.374 -3.808 1.00 0.00 C ATOM 318 CD LYS A 23 11.936 2.947 -3.482 1.00 0.00 C ATOM 319 CE LYS A 23 12.522 3.612 -4.730 1.00 0.00 C ATOM 320 NZ LYS A 23 12.693 2.589 -5.801 1.00 0.00 N ATOM 0 H LYS A 23 8.667 0.550 -0.961 1.00 0.00 H new ATOM 0 HA LYS A 23 11.086 0.429 -2.245 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.800 1.705 -2.736 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.617 3.062 -1.985 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.659 1.445 -4.368 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.003 3.068 -4.442 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.858 3.673 -2.673 1.00 0.00 H new ATOM 0 HD3 LYS A 23 12.598 2.153 -3.135 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.863 4.409 -5.075 1.00 0.00 H new ATOM 0 HE3 LYS A 23 13.482 4.072 -4.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 13.272 2.984 -6.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 13.166 1.750 -5.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.761 2.318 -6.174 1.00 0.00 H new ATOM 334 N ALA A 24 11.150 2.985 -0.137 1.00 0.00 N ATOM 335 CA ALA A 24 12.043 3.798 0.681 1.00 0.00 C ATOM 336 C ALA A 24 12.787 2.927 1.687 1.00 0.00 C ATOM 337 O ALA A 24 13.929 3.214 2.048 1.00 0.00 O ATOM 338 CB ALA A 24 11.241 4.868 1.424 1.00 0.00 C ATOM 0 H ALA A 24 10.180 3.300 -0.149 1.00 0.00 H new ATOM 0 HA ALA A 24 12.769 4.279 0.026 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.915 5.471 2.033 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.733 5.508 0.703 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.503 4.388 2.067 1.00 0.00 H new ATOM 344 N ALA A 25 12.133 1.861 2.137 1.00 0.00 N ATOM 345 CA ALA A 25 12.743 0.954 3.103 1.00 0.00 C ATOM 346 C ALA A 25 14.011 0.332 2.526 1.00 0.00 C ATOM 347 O ALA A 25 14.882 -0.126 3.265 1.00 0.00 O ATOM 348 CB ALA A 25 11.751 -0.150 3.482 1.00 0.00 C ATOM 0 H ALA A 25 11.188 1.605 1.851 1.00 0.00 H new ATOM 0 HA ALA A 25 13.007 1.523 3.994 1.00 0.00 H new ATOM 0 HB1 ALA A 25 12.214 -0.823 4.204 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.860 0.297 3.923 1.00 0.00 H new ATOM 0 HB3 ALA A 25 11.472 -0.711 2.590 1.00 0.00 H new ATOM 354 N LEU A 26 14.108 0.321 1.200 1.00 0.00 N ATOM 355 CA LEU A 26 15.275 -0.246 0.534 1.00 0.00 C ATOM 356 C LEU A 26 16.477 0.680 0.682 1.00 0.00 C ATOM 357 O LEU A 26 17.588 0.230 0.962 1.00 0.00 O ATOM 358 CB LEU A 26 14.975 -0.464 -0.953 1.00 0.00 C ATOM 359 CG LEU A 26 16.051 -1.356 -1.574 1.00 0.00 C ATOM 360 CD1 LEU A 26 15.652 -2.827 -1.434 1.00 0.00 C ATOM 361 CD2 LEU A 26 16.210 -1.014 -3.058 1.00 0.00 C ATOM 0 H LEU A 26 13.398 0.695 0.570 1.00 0.00 H new ATOM 0 HA LEU A 26 15.508 -1.203 1.001 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.995 -0.925 -1.072 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.941 0.495 -1.471 1.00 0.00 H new ATOM 0 HG LEU A 26 16.995 -1.186 -1.056 1.00 0.00 H new ATOM 0 HD11 LEU A 26 16.423 -3.457 -1.878 1.00 0.00 H new ATOM 0 HD12 LEU A 26 15.544 -3.076 -0.378 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.705 -2.997 -1.946 1.00 0.00 H new ATOM 0 HD21 LEU A 26 16.977 -1.651 -3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.263 -1.178 -3.573 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.503 0.031 -3.161 1.00 0.00 H new ATOM 373 N ASN A 27 16.247 1.974 0.494 1.00 0.00 N ATOM 374 CA ASN A 27 17.319 2.956 0.610 1.00 0.00 C ATOM 375 C ASN A 27 17.960 2.886 1.992 1.00 0.00 C ATOM 376 O ASN A 27 19.164 3.096 2.140 1.00 0.00 O ATOM 377 CB ASN A 27 16.767 4.363 0.372 1.00 0.00 C ATOM 378 CG ASN A 27 17.913 5.337 0.118 1.00 0.00 C ATOM 379 OD1 ASN A 27 17.882 6.093 -0.854 1.00 0.00 O ATOM 380 ND2 ASN A 27 18.928 5.365 0.938 1.00 0.00 N ATOM 0 H ASN A 27 15.334 2.366 0.262 1.00 0.00 H new ATOM 0 HA ASN A 27 18.076 2.732 -0.142 1.00 0.00 H new ATOM 0 HB2 ASN A 27 16.088 4.357 -0.481 1.00 0.00 H new ATOM 0 HB3 ASN A 27 16.189 4.687 1.237 1.00 0.00 H new ATOM 0 HD21 ASN A 27 19.698 6.014 0.775 1.00 0.00 H new ATOM 0 HD22 ASN A 27 18.951 4.738 1.742 1.00 0.00 H new ATOM 387 N ALA A 28 17.147 2.588 3.000 1.00 0.00 N ATOM 388 CA ALA A 28 17.645 2.492 4.368 1.00 0.00 C ATOM 389 C ALA A 28 18.876 1.594 4.428 1.00 0.00 C ATOM 390 O ALA A 28 19.938 2.010 4.892 1.00 0.00 O ATOM 391 CB ALA A 28 16.556 1.929 5.282 1.00 0.00 C ATOM 0 H ALA A 28 16.148 2.410 2.898 1.00 0.00 H new ATOM 0 HA ALA A 28 17.921 3.491 4.705 1.00 0.00 H new ATOM 0 HB1 ALA A 28 16.936 1.861 6.301 1.00 0.00 H new ATOM 0 HB2 ALA A 28 15.688 2.588 5.262 1.00 0.00 H new ATOM 0 HB3 ALA A 28 16.267 0.937 4.935 1.00 0.00 H new ATOM 397 N VAL A 29 18.727 0.360 3.956 1.00 0.00 N ATOM 398 CA VAL A 29 19.835 -0.588 3.961 1.00 0.00 C ATOM 399 C VAL A 29 21.113 0.081 3.469 1.00 0.00 C ATOM 400 O VAL A 29 22.187 -0.113 4.038 1.00 0.00 O ATOM 401 CB VAL A 29 19.505 -1.784 3.065 1.00 0.00 C ATOM 402 CG1 VAL A 29 20.697 -2.741 3.032 1.00 0.00 C ATOM 403 CG2 VAL A 29 18.282 -2.515 3.623 1.00 0.00 C ATOM 0 H VAL A 29 17.857 -0.005 3.568 1.00 0.00 H new ATOM 0 HA VAL A 29 19.989 -0.933 4.984 1.00 0.00 H new ATOM 0 HB VAL A 29 19.292 -1.434 2.055 1.00 0.00 H new ATOM 0 HG11 VAL A 29 20.462 -3.593 2.394 1.00 0.00 H new ATOM 0 HG12 VAL A 29 21.570 -2.221 2.637 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.910 -3.092 4.042 1.00 0.00 H new ATOM 0 HG21 VAL A 29 18.046 -3.367 2.986 1.00 0.00 H new ATOM 0 HG22 VAL A 29 18.497 -2.865 4.633 1.00 0.00 H new ATOM 0 HG23 VAL A 29 17.431 -1.834 3.648 1.00 0.00 H new ATOM 413 N SER A 30 20.989 0.873 2.408 1.00 0.00 N ATOM 414 CA SER A 30 22.142 1.569 1.848 1.00 0.00 C ATOM 415 C SER A 30 22.763 2.494 2.891 1.00 0.00 C ATOM 416 O SER A 30 23.965 2.438 3.148 1.00 0.00 O ATOM 417 CB SER A 30 21.716 2.386 0.628 1.00 0.00 C ATOM 418 OG SER A 30 22.867 2.721 -0.136 1.00 0.00 O ATOM 0 H SER A 30 20.109 1.048 1.922 1.00 0.00 H new ATOM 0 HA SER A 30 22.882 0.828 1.547 1.00 0.00 H new ATOM 0 HB2 SER A 30 21.015 1.815 0.020 1.00 0.00 H new ATOM 0 HB3 SER A 30 21.199 3.292 0.945 1.00 0.00 H new ATOM 0 HG SER A 30 22.598 3.244 -0.920 1.00 0.00 H new ATOM 424 N GLU A 31 21.933 3.343 3.489 1.00 0.00 N ATOM 425 CA GLU A 31 22.411 4.275 4.503 1.00 0.00 C ATOM 426 C GLU A 31 22.994 3.519 5.693 1.00 0.00 C ATOM 427 O GLU A 31 24.051 3.879 6.212 1.00 0.00 O ATOM 428 CB GLU A 31 21.260 5.165 4.977 1.00 0.00 C ATOM 429 CG GLU A 31 21.808 6.285 5.862 1.00 0.00 C ATOM 430 CD GLU A 31 20.666 7.167 6.353 1.00 0.00 C ATOM 431 OE1 GLU A 31 19.692 7.300 5.629 1.00 0.00 O ATOM 432 OE2 GLU A 31 20.780 7.697 7.447 1.00 0.00 O ATOM 0 H GLU A 31 20.934 3.405 3.291 1.00 0.00 H new ATOM 0 HA GLU A 31 23.192 4.894 4.062 1.00 0.00 H new ATOM 0 HB2 GLU A 31 20.737 5.588 4.119 1.00 0.00 H new ATOM 0 HB3 GLU A 31 20.533 4.572 5.532 1.00 0.00 H new ATOM 0 HG2 GLU A 31 22.342 5.860 6.712 1.00 0.00 H new ATOM 0 HG3 GLU A 31 22.526 6.884 5.302 1.00 0.00 H new ATOM 439 N ALA A 32 22.301 2.467 6.117 1.00 0.00 N ATOM 440 CA ALA A 32 22.761 1.666 7.245 1.00 0.00 C ATOM 441 C ALA A 32 24.241 1.331 7.093 1.00 0.00 C ATOM 442 O ALA A 32 25.057 1.677 7.948 1.00 0.00 O ATOM 443 CB ALA A 32 21.950 0.373 7.332 1.00 0.00 C ATOM 0 H ALA A 32 21.425 2.151 5.700 1.00 0.00 H new ATOM 0 HA ALA A 32 22.622 2.244 8.159 1.00 0.00 H new ATOM 0 HB1 ALA A 32 22.300 -0.220 8.177 1.00 0.00 H new ATOM 0 HB2 ALA A 32 20.896 0.613 7.469 1.00 0.00 H new ATOM 0 HB3 ALA A 32 22.075 -0.198 6.412 1.00 0.00 H new ATOM 449 N VAL A 33 24.579 0.656 6.000 1.00 0.00 N ATOM 450 CA VAL A 33 25.964 0.277 5.745 1.00 0.00 C ATOM 451 C VAL A 33 26.797 1.505 5.385 1.00 0.00 C ATOM 452 O VAL A 33 27.188 2.274 6.263 1.00 0.00 O ATOM 453 CB VAL A 33 26.025 -0.739 4.603 1.00 0.00 C ATOM 454 CG1 VAL A 33 27.462 -1.240 4.439 1.00 0.00 C ATOM 455 CG2 VAL A 33 25.109 -1.922 4.926 1.00 0.00 C ATOM 0 H VAL A 33 23.918 0.362 5.281 1.00 0.00 H new ATOM 0 HA VAL A 33 26.373 -0.172 6.651 1.00 0.00 H new ATOM 0 HB VAL A 33 25.698 -0.265 3.678 1.00 0.00 H new ATOM 0 HG11 VAL A 33 27.504 -1.964 3.625 1.00 0.00 H new ATOM 0 HG12 VAL A 33 28.117 -0.399 4.211 1.00 0.00 H new ATOM 0 HG13 VAL A 33 27.790 -1.715 5.364 1.00 0.00 H new ATOM 0 HG21 VAL A 33 25.151 -2.647 4.113 1.00 0.00 H new ATOM 0 HG22 VAL A 33 25.438 -2.395 5.852 1.00 0.00 H new ATOM 0 HG23 VAL A 33 24.085 -1.568 5.043 1.00 0.00 H new HETATM 465 N NH2 A 34 27.097 1.735 4.137 1.00 0.00 N TER 468 NH2 A 34