USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=8 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+ -177:sc= -0.223 (180deg=-0.288) USER MOD Single : A 4 SER OG : rot -7:sc= 1.08 USER MOD Single : A 5 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.00332) USER MOD Single : A 7 LYS NZ :NH3+ 157:sc= -0.0323 (180deg=-0.282) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 152:sc= 0.0081 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc=-0.00557 (180deg=-0.226) USER MOD Single : A 23 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.237) USER MOD Single : A 27 ASN : amide:sc= -1.55 K(o=-1.5,f=-0.3) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.628 1.375 -1.980 1.00 0.00 N ATOM 2 CA GLY A 1 -25.282 2.132 -0.874 1.00 0.00 C ATOM 3 C GLY A 1 -24.539 1.869 0.431 1.00 0.00 C ATOM 4 O GLY A 1 -24.830 2.485 1.456 1.00 0.00 O ATOM 0 H1 GLY A 1 -25.103 1.594 -2.879 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.626 1.648 -2.042 1.00 0.00 H new ATOM 0 H3 GLY A 1 -24.698 0.355 -1.791 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -25.279 3.199 -1.098 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -26.325 1.829 -0.779 1.00 0.00 H new ATOM 10 N LEU A 2 -23.579 0.949 0.384 1.00 0.00 N ATOM 11 CA LEU A 2 -22.795 0.606 1.569 1.00 0.00 C ATOM 12 C LEU A 2 -21.340 1.029 1.389 1.00 0.00 C ATOM 13 O LEU A 2 -20.854 1.155 0.265 1.00 0.00 O ATOM 14 CB LEU A 2 -22.859 -0.904 1.820 1.00 0.00 C ATOM 15 CG LEU A 2 -24.294 -1.399 1.629 1.00 0.00 C ATOM 16 CD1 LEU A 2 -24.344 -2.914 1.843 1.00 0.00 C ATOM 17 CD2 LEU A 2 -25.212 -0.712 2.643 1.00 0.00 C ATOM 0 H LEU A 2 -23.326 0.430 -0.457 1.00 0.00 H new ATOM 0 HA LEU A 2 -23.215 1.136 2.424 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -22.190 -1.425 1.135 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -22.518 -1.129 2.831 1.00 0.00 H new ATOM 0 HG LEU A 2 -24.627 -1.162 0.618 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -25.366 -3.267 1.707 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -23.691 -3.405 1.121 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -24.010 -3.150 2.853 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -26.234 -1.065 2.506 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -24.879 -0.948 3.654 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -25.178 0.367 2.492 1.00 0.00 H new ATOM 29 N TRP A 3 -20.649 1.247 2.504 1.00 0.00 N ATOM 30 CA TRP A 3 -19.250 1.655 2.460 1.00 0.00 C ATOM 31 C TRP A 3 -18.348 0.439 2.259 1.00 0.00 C ATOM 32 O TRP A 3 -17.134 0.518 2.442 1.00 0.00 O ATOM 33 CB TRP A 3 -18.870 2.367 3.765 1.00 0.00 C ATOM 34 CG TRP A 3 -19.200 3.824 3.662 1.00 0.00 C ATOM 35 CD1 TRP A 3 -18.290 4.824 3.641 1.00 0.00 C ATOM 36 CD2 TRP A 3 -20.509 4.459 3.567 1.00 0.00 C ATOM 37 NE1 TRP A 3 -18.956 6.032 3.539 1.00 0.00 N ATOM 38 CE2 TRP A 3 -20.324 5.859 3.490 1.00 0.00 C ATOM 39 CE3 TRP A 3 -21.825 3.961 3.540 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -21.406 6.735 3.391 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -22.916 4.840 3.440 1.00 0.00 C ATOM 42 CH2 TRP A 3 -22.706 6.224 3.365 1.00 0.00 C ATOM 0 H TRP A 3 -21.033 1.148 3.444 1.00 0.00 H new ATOM 0 HA TRP A 3 -19.114 2.339 1.622 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -19.407 1.921 4.603 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -17.806 2.239 3.964 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -17.219 4.700 3.695 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -18.492 6.940 3.504 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -21.997 2.896 3.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -21.239 7.801 3.335 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -23.922 4.448 3.421 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -23.549 6.895 3.287 1.00 0.00 H new ATOM 53 N SER A 4 -18.953 -0.685 1.884 1.00 0.00 N ATOM 54 CA SER A 4 -18.196 -1.914 1.663 1.00 0.00 C ATOM 55 C SER A 4 -17.781 -2.036 0.200 1.00 0.00 C ATOM 56 O SER A 4 -17.197 -3.039 -0.207 1.00 0.00 O ATOM 57 CB SER A 4 -19.044 -3.124 2.055 1.00 0.00 C ATOM 58 OG SER A 4 -18.348 -4.316 1.714 1.00 0.00 O ATOM 0 H SER A 4 -19.957 -0.771 1.728 1.00 0.00 H new ATOM 0 HA SER A 4 -17.298 -1.881 2.281 1.00 0.00 H new ATOM 0 HB2 SER A 4 -19.253 -3.105 3.125 1.00 0.00 H new ATOM 0 HB3 SER A 4 -20.005 -3.091 1.542 1.00 0.00 H new ATOM 0 HG SER A 4 -17.541 -4.090 1.206 1.00 0.00 H new ATOM 64 N LYS A 5 -18.086 -1.007 -0.587 1.00 0.00 N ATOM 65 CA LYS A 5 -17.739 -1.010 -2.006 1.00 0.00 C ATOM 66 C LYS A 5 -16.441 -0.242 -2.243 1.00 0.00 C ATOM 67 O LYS A 5 -15.580 -0.683 -3.004 1.00 0.00 O ATOM 68 CB LYS A 5 -18.870 -0.376 -2.822 1.00 0.00 C ATOM 69 CG LYS A 5 -20.004 -1.389 -2.997 1.00 0.00 C ATOM 70 CD LYS A 5 -21.273 -0.665 -3.452 1.00 0.00 C ATOM 71 CE LYS A 5 -22.351 -1.694 -3.806 1.00 0.00 C ATOM 72 NZ LYS A 5 -22.118 -2.204 -5.186 1.00 0.00 N ATOM 0 H LYS A 5 -18.569 -0.167 -0.270 1.00 0.00 H new ATOM 0 HA LYS A 5 -17.598 -2.043 -2.325 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -19.240 0.517 -2.318 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -18.497 -0.060 -3.796 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -19.721 -2.144 -3.731 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -20.188 -1.910 -2.058 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -21.631 -0.005 -2.662 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -21.056 -0.038 -4.317 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -22.329 -2.519 -3.094 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -23.339 -1.239 -3.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -22.462 -3.183 -5.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -22.629 -1.607 -5.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -21.100 -2.179 -5.398 1.00 0.00 H new ATOM 86 N ILE A 6 -16.308 0.907 -1.587 1.00 0.00 N ATOM 87 CA ILE A 6 -15.108 1.724 -1.738 1.00 0.00 C ATOM 88 C ILE A 6 -13.911 1.042 -1.082 1.00 0.00 C ATOM 89 O ILE A 6 -12.762 1.326 -1.419 1.00 0.00 O ATOM 90 CB ILE A 6 -15.327 3.098 -1.104 1.00 0.00 C ATOM 91 CG1 ILE A 6 -16.549 3.764 -1.740 1.00 0.00 C ATOM 92 CG2 ILE A 6 -14.092 3.971 -1.339 1.00 0.00 C ATOM 93 CD1 ILE A 6 -16.920 5.016 -0.943 1.00 0.00 C ATOM 0 H ILE A 6 -17.008 1.291 -0.952 1.00 0.00 H new ATOM 0 HA ILE A 6 -14.905 1.845 -2.802 1.00 0.00 H new ATOM 0 HB ILE A 6 -15.492 2.982 -0.033 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -16.334 4.029 -2.775 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -17.388 3.069 -1.757 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -14.248 4.951 -0.887 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -13.220 3.497 -0.887 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -13.927 4.087 -2.410 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -17.790 5.491 -1.396 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -17.152 4.737 0.085 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -16.082 5.713 -0.950 1.00 0.00 H new ATOM 105 N LYS A 7 -14.190 0.144 -0.143 1.00 0.00 N ATOM 106 CA LYS A 7 -13.127 -0.571 0.555 1.00 0.00 C ATOM 107 C LYS A 7 -12.312 -1.409 -0.426 1.00 0.00 C ATOM 108 O LYS A 7 -11.126 -1.154 -0.638 1.00 0.00 O ATOM 109 CB LYS A 7 -13.728 -1.479 1.633 1.00 0.00 C ATOM 110 CG LYS A 7 -14.110 -0.641 2.856 1.00 0.00 C ATOM 111 CD LYS A 7 -14.736 -1.542 3.930 1.00 0.00 C ATOM 112 CE LYS A 7 -13.637 -2.137 4.813 1.00 0.00 C ATOM 113 NZ LYS A 7 -13.104 -1.080 5.720 1.00 0.00 N ATOM 0 H LYS A 7 -15.135 -0.105 0.151 1.00 0.00 H new ATOM 0 HA LYS A 7 -12.468 0.160 1.024 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -14.607 -1.992 1.242 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -13.010 -2.248 1.917 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.227 -0.142 3.256 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.814 0.140 2.568 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -15.433 -0.967 4.539 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -15.309 -2.341 3.459 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -14.034 -2.967 5.398 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -12.835 -2.539 4.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.668 -1.525 6.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -12.390 -0.517 5.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -13.881 -0.460 6.025 1.00 0.00 H new ATOM 127 N ALA A 8 -12.953 -2.411 -1.019 1.00 0.00 N ATOM 128 CA ALA A 8 -12.274 -3.280 -1.973 1.00 0.00 C ATOM 129 C ALA A 8 -11.489 -2.453 -2.981 1.00 0.00 C ATOM 130 O ALA A 8 -10.434 -2.869 -3.461 1.00 0.00 O ATOM 131 CB ALA A 8 -13.293 -4.151 -2.707 1.00 0.00 C ATOM 0 H ALA A 8 -13.934 -2.640 -0.858 1.00 0.00 H new ATOM 0 HA ALA A 8 -11.582 -3.919 -1.425 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -12.776 -4.796 -3.417 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -13.833 -4.765 -1.986 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -13.998 -3.514 -3.242 1.00 0.00 H new ATOM 137 N ALA A 9 -12.017 -1.282 -3.294 1.00 0.00 N ATOM 138 CA ALA A 9 -11.376 -0.390 -4.245 1.00 0.00 C ATOM 139 C ALA A 9 -10.133 0.249 -3.633 1.00 0.00 C ATOM 140 O ALA A 9 -9.083 0.322 -4.271 1.00 0.00 O ATOM 141 CB ALA A 9 -12.355 0.704 -4.676 1.00 0.00 C ATOM 0 H ALA A 9 -12.889 -0.926 -2.903 1.00 0.00 H new ATOM 0 HA ALA A 9 -11.077 -0.974 -5.115 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.867 1.369 -5.389 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.228 0.248 -5.144 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.669 1.276 -3.803 1.00 0.00 H new ATOM 147 N GLY A 10 -10.261 0.709 -2.393 1.00 0.00 N ATOM 148 CA GLY A 10 -9.140 1.341 -1.706 1.00 0.00 C ATOM 149 C GLY A 10 -7.921 0.430 -1.709 1.00 0.00 C ATOM 150 O GLY A 10 -6.854 0.808 -2.191 1.00 0.00 O ATOM 0 H GLY A 10 -11.121 0.657 -1.847 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.895 2.285 -2.193 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.422 1.575 -0.679 1.00 0.00 H new ATOM 154 N LYS A 11 -8.082 -0.776 -1.173 1.00 0.00 N ATOM 155 CA LYS A 11 -6.982 -1.729 -1.132 1.00 0.00 C ATOM 156 C LYS A 11 -6.293 -1.787 -2.489 1.00 0.00 C ATOM 157 O LYS A 11 -5.074 -1.936 -2.576 1.00 0.00 O ATOM 158 CB LYS A 11 -7.503 -3.118 -0.757 1.00 0.00 C ATOM 159 CG LYS A 11 -6.330 -4.011 -0.341 1.00 0.00 C ATOM 160 CD LYS A 11 -6.855 -5.373 0.129 1.00 0.00 C ATOM 161 CE LYS A 11 -7.225 -5.303 1.614 1.00 0.00 C ATOM 162 NZ LYS A 11 -7.670 -6.647 2.078 1.00 0.00 N ATOM 0 H LYS A 11 -8.954 -1.113 -0.765 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.264 -1.404 -0.380 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.221 -3.040 0.059 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.029 -3.561 -1.603 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.647 -4.144 -1.180 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.763 -3.534 0.459 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.727 -5.659 -0.459 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.097 -6.140 -0.030 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.367 -4.970 2.198 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.019 -4.572 1.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.921 -6.601 3.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.500 -6.947 1.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.900 -7.333 1.945 1.00 0.00 H new ATOM 176 N GLU A 12 -7.087 -1.657 -3.548 1.00 0.00 N ATOM 177 CA GLU A 12 -6.554 -1.685 -4.900 1.00 0.00 C ATOM 178 C GLU A 12 -5.969 -0.324 -5.265 1.00 0.00 C ATOM 179 O GLU A 12 -5.138 -0.217 -6.167 1.00 0.00 O ATOM 180 CB GLU A 12 -7.662 -2.054 -5.891 1.00 0.00 C ATOM 181 CG GLU A 12 -7.922 -3.562 -5.831 1.00 0.00 C ATOM 182 CD GLU A 12 -6.775 -4.315 -6.498 1.00 0.00 C ATOM 183 OE1 GLU A 12 -5.962 -3.669 -7.139 1.00 0.00 O ATOM 184 OE2 GLU A 12 -6.728 -5.526 -6.358 1.00 0.00 O ATOM 0 H GLU A 12 -8.098 -1.532 -3.493 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.764 -2.434 -4.949 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.574 -1.507 -5.652 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.372 -1.764 -6.901 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.023 -3.881 -4.794 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.862 -3.798 -6.330 1.00 0.00 H new ATOM 191 N ALA A 13 -6.406 0.714 -4.555 1.00 0.00 N ATOM 192 CA ALA A 13 -5.914 2.065 -4.810 1.00 0.00 C ATOM 193 C ALA A 13 -4.699 2.359 -3.937 1.00 0.00 C ATOM 194 O ALA A 13 -3.867 3.201 -4.277 1.00 0.00 O ATOM 195 CB ALA A 13 -7.015 3.085 -4.518 1.00 0.00 C ATOM 0 H ALA A 13 -7.094 0.647 -3.805 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.623 2.138 -5.858 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.640 4.090 -4.711 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.873 2.888 -5.161 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.318 3.005 -3.474 1.00 0.00 H new ATOM 201 N ALA A 14 -4.603 1.656 -2.812 1.00 0.00 N ATOM 202 CA ALA A 14 -3.484 1.844 -1.894 1.00 0.00 C ATOM 203 C ALA A 14 -2.361 0.865 -2.217 1.00 0.00 C ATOM 204 O ALA A 14 -1.220 1.054 -1.796 1.00 0.00 O ATOM 205 CB ALA A 14 -3.951 1.629 -0.453 1.00 0.00 C ATOM 0 H ALA A 14 -5.282 0.955 -2.515 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.110 2.862 -2.007 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.111 1.771 0.227 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.736 2.346 -0.214 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.339 0.616 -0.344 1.00 0.00 H new ATOM 211 N LYS A 15 -2.691 -0.181 -2.969 1.00 0.00 N ATOM 212 CA LYS A 15 -1.700 -1.183 -3.344 1.00 0.00 C ATOM 213 C LYS A 15 -0.403 -0.511 -3.781 1.00 0.00 C ATOM 214 O LYS A 15 0.677 -1.081 -3.639 1.00 0.00 O ATOM 215 CB LYS A 15 -2.241 -2.058 -4.481 1.00 0.00 C ATOM 216 CG LYS A 15 -2.327 -1.236 -5.770 1.00 0.00 C ATOM 217 CD LYS A 15 -3.050 -2.050 -6.846 1.00 0.00 C ATOM 218 CE LYS A 15 -3.094 -1.251 -8.148 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.858 -2.015 -9.174 1.00 0.00 N ATOM 0 H LYS A 15 -3.630 -0.356 -3.328 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.495 -1.810 -2.476 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.590 -2.920 -4.631 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.226 -2.444 -4.218 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.860 -0.303 -5.585 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.327 -0.969 -6.111 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.536 -2.998 -7.006 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.062 -2.287 -6.518 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.563 -0.282 -7.977 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.082 -1.057 -8.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.295 -1.353 -9.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.213 -2.652 -9.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.600 -2.575 -8.708 1.00 0.00 H new ATOM 233 N ALA A 16 -0.516 0.709 -4.297 1.00 0.00 N ATOM 234 CA ALA A 16 0.658 1.452 -4.734 1.00 0.00 C ATOM 235 C ALA A 16 1.632 1.582 -3.577 1.00 0.00 C ATOM 236 O ALA A 16 2.758 1.088 -3.630 1.00 0.00 O ATOM 237 CB ALA A 16 0.242 2.845 -5.211 1.00 0.00 C ATOM 0 H ALA A 16 -1.401 1.200 -4.422 1.00 0.00 H new ATOM 0 HA ALA A 16 1.136 0.920 -5.556 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.124 3.396 -5.537 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.455 2.751 -6.043 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.239 3.381 -4.393 1.00 0.00 H new ATOM 243 N ALA A 17 1.172 2.240 -2.525 1.00 0.00 N ATOM 244 CA ALA A 17 1.988 2.426 -1.333 1.00 0.00 C ATOM 245 C ALA A 17 2.580 1.097 -0.902 1.00 0.00 C ATOM 246 O ALA A 17 3.793 0.958 -0.738 1.00 0.00 O ATOM 247 CB ALA A 17 1.125 2.976 -0.200 1.00 0.00 C ATOM 0 H ALA A 17 0.241 2.654 -2.471 1.00 0.00 H new ATOM 0 HA ALA A 17 2.790 3.128 -1.560 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.738 3.114 0.690 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.699 3.934 -0.499 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.321 2.274 0.019 1.00 0.00 H new ATOM 253 N ALA A 18 1.695 0.132 -0.721 1.00 0.00 N ATOM 254 CA ALA A 18 2.082 -1.213 -0.302 1.00 0.00 C ATOM 255 C ALA A 18 3.484 -1.565 -0.798 1.00 0.00 C ATOM 256 O ALA A 18 4.353 -1.938 -0.009 1.00 0.00 O ATOM 257 CB ALA A 18 1.072 -2.231 -0.843 1.00 0.00 C ATOM 0 H ALA A 18 0.692 0.253 -0.858 1.00 0.00 H new ATOM 0 HA ALA A 18 2.089 -1.243 0.788 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.362 -3.234 -0.529 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.080 -2.002 -0.453 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.054 -2.182 -1.932 1.00 0.00 H new ATOM 263 N LYS A 19 3.704 -1.441 -2.104 1.00 0.00 N ATOM 264 CA LYS A 19 5.010 -1.747 -2.673 1.00 0.00 C ATOM 265 C LYS A 19 5.999 -0.641 -2.330 1.00 0.00 C ATOM 266 O LYS A 19 6.942 -0.848 -1.566 1.00 0.00 O ATOM 267 CB LYS A 19 4.922 -1.882 -4.199 1.00 0.00 C ATOM 268 CG LYS A 19 3.639 -2.629 -4.604 1.00 0.00 C ATOM 269 CD LYS A 19 2.789 -1.724 -5.495 1.00 0.00 C ATOM 270 CE LYS A 19 1.525 -2.469 -5.925 1.00 0.00 C ATOM 271 NZ LYS A 19 1.887 -3.544 -6.891 1.00 0.00 N ATOM 0 H LYS A 19 3.004 -1.135 -2.780 1.00 0.00 H new ATOM 0 HA LYS A 19 5.349 -2.693 -2.251 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.934 -0.893 -4.658 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.795 -2.418 -4.573 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.891 -3.548 -5.134 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.076 -2.917 -3.716 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.522 -0.814 -4.957 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.360 -1.420 -6.372 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.030 -2.899 -5.055 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.819 -1.776 -6.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.032 -3.868 -7.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.569 -3.173 -7.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.314 -4.342 -6.378 1.00 0.00 H new ATOM 285 N ALA A 20 5.772 0.535 -2.906 1.00 0.00 N ATOM 286 CA ALA A 20 6.644 1.681 -2.663 1.00 0.00 C ATOM 287 C ALA A 20 7.057 1.744 -1.195 1.00 0.00 C ATOM 288 O ALA A 20 8.075 2.345 -0.852 1.00 0.00 O ATOM 289 CB ALA A 20 5.924 2.975 -3.048 1.00 0.00 C ATOM 0 H ALA A 20 4.996 0.720 -3.541 1.00 0.00 H new ATOM 0 HA ALA A 20 7.539 1.566 -3.274 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.581 3.825 -2.864 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.659 2.943 -4.105 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.019 3.080 -2.450 1.00 0.00 H new ATOM 295 N ALA A 21 6.261 1.119 -0.332 1.00 0.00 N ATOM 296 CA ALA A 21 6.556 1.111 1.097 1.00 0.00 C ATOM 297 C ALA A 21 7.704 0.153 1.400 1.00 0.00 C ATOM 298 O ALA A 21 8.785 0.574 1.811 1.00 0.00 O ATOM 299 CB ALA A 21 5.317 0.689 1.886 1.00 0.00 C ATOM 0 H ALA A 21 5.414 0.615 -0.594 1.00 0.00 H new ATOM 0 HA ALA A 21 6.848 2.118 1.394 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.548 0.686 2.951 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.506 1.391 1.692 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.013 -0.311 1.578 1.00 0.00 H new ATOM 305 N GLY A 22 7.462 -1.136 1.189 1.00 0.00 N ATOM 306 CA GLY A 22 8.484 -2.146 1.439 1.00 0.00 C ATOM 307 C GLY A 22 9.737 -1.856 0.622 1.00 0.00 C ATOM 308 O GLY A 22 10.847 -2.209 1.019 1.00 0.00 O ATOM 0 H GLY A 22 6.574 -1.504 0.848 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.732 -2.165 2.500 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.098 -3.133 1.184 1.00 0.00 H new ATOM 312 N LYS A 23 9.549 -1.206 -0.522 1.00 0.00 N ATOM 313 CA LYS A 23 10.669 -0.865 -1.389 1.00 0.00 C ATOM 314 C LYS A 23 11.666 0.018 -0.643 1.00 0.00 C ATOM 315 O LYS A 23 12.778 -0.410 -0.332 1.00 0.00 O ATOM 316 CB LYS A 23 10.156 -0.134 -2.635 1.00 0.00 C ATOM 317 CG LYS A 23 11.141 -0.323 -3.792 1.00 0.00 C ATOM 318 CD LYS A 23 12.517 0.215 -3.389 1.00 0.00 C ATOM 319 CE LYS A 23 13.357 0.461 -4.643 1.00 0.00 C ATOM 320 NZ LYS A 23 13.471 -0.805 -5.423 1.00 0.00 N ATOM 0 H LYS A 23 8.637 -0.907 -0.868 1.00 0.00 H new ATOM 0 HA LYS A 23 11.172 -1.783 -1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.175 -0.518 -2.915 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.033 0.928 -2.420 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.214 -1.379 -4.052 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.781 0.199 -4.678 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.406 1.141 -2.825 1.00 0.00 H new ATOM 0 HD3 LYS A 23 13.020 -0.497 -2.735 1.00 0.00 H new ATOM 0 HE2 LYS A 23 12.897 1.237 -5.255 1.00 0.00 H new ATOM 0 HE3 LYS A 23 14.348 0.820 -4.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 14.256 -0.726 -6.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 13.652 -1.597 -4.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.584 -0.976 -5.939 1.00 0.00 H new ATOM 334 N ALA A 24 11.258 1.249 -0.359 1.00 0.00 N ATOM 335 CA ALA A 24 12.121 2.184 0.352 1.00 0.00 C ATOM 336 C ALA A 24 12.522 1.616 1.709 1.00 0.00 C ATOM 337 O ALA A 24 13.577 1.949 2.247 1.00 0.00 O ATOM 338 CB ALA A 24 11.398 3.518 0.548 1.00 0.00 C ATOM 0 H ALA A 24 10.342 1.621 -0.608 1.00 0.00 H new ATOM 0 HA ALA A 24 13.020 2.343 -0.243 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.050 4.211 1.080 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.139 3.938 -0.424 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.489 3.357 1.128 1.00 0.00 H new ATOM 344 N ALA A 25 11.669 0.755 2.258 1.00 0.00 N ATOM 345 CA ALA A 25 11.943 0.146 3.554 1.00 0.00 C ATOM 346 C ALA A 25 13.305 -0.542 3.545 1.00 0.00 C ATOM 347 O ALA A 25 14.074 -0.432 4.500 1.00 0.00 O ATOM 348 CB ALA A 25 10.855 -0.876 3.891 1.00 0.00 C ATOM 0 H ALA A 25 10.790 0.466 1.829 1.00 0.00 H new ATOM 0 HA ALA A 25 11.950 0.931 4.310 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.067 -1.327 4.861 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.886 -0.378 3.926 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.836 -1.653 3.126 1.00 0.00 H new ATOM 354 N LEU A 26 13.597 -1.251 2.459 1.00 0.00 N ATOM 355 CA LEU A 26 14.869 -1.952 2.335 1.00 0.00 C ATOM 356 C LEU A 26 16.011 -0.958 2.144 1.00 0.00 C ATOM 357 O LEU A 26 17.080 -1.106 2.734 1.00 0.00 O ATOM 358 CB LEU A 26 14.821 -2.914 1.144 1.00 0.00 C ATOM 359 CG LEU A 26 16.076 -3.799 1.139 1.00 0.00 C ATOM 360 CD1 LEU A 26 15.692 -5.250 1.445 1.00 0.00 C ATOM 361 CD2 LEU A 26 16.750 -3.737 -0.236 1.00 0.00 C ATOM 0 H LEU A 26 12.975 -1.355 1.658 1.00 0.00 H new ATOM 0 HA LEU A 26 15.043 -2.517 3.251 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.927 -3.535 1.202 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.758 -2.351 0.213 1.00 0.00 H new ATOM 0 HG LEU A 26 16.766 -3.436 1.901 1.00 0.00 H new ATOM 0 HD11 LEU A 26 16.587 -5.872 1.440 1.00 0.00 H new ATOM 0 HD12 LEU A 26 15.219 -5.302 2.426 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.996 -5.610 0.687 1.00 0.00 H new ATOM 0 HD21 LEU A 26 17.640 -4.367 -0.234 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.056 -4.092 -0.998 1.00 0.00 H new ATOM 0 HD23 LEU A 26 17.034 -2.708 -0.456 1.00 0.00 H new ATOM 373 N ASN A 27 15.776 0.053 1.315 1.00 0.00 N ATOM 374 CA ASN A 27 16.791 1.066 1.051 1.00 0.00 C ATOM 375 C ASN A 27 17.207 1.759 2.345 1.00 0.00 C ATOM 376 O ASN A 27 18.265 2.383 2.414 1.00 0.00 O ATOM 377 CB ASN A 27 16.249 2.104 0.066 1.00 0.00 C ATOM 378 CG ASN A 27 17.261 3.230 -0.117 1.00 0.00 C ATOM 379 OD1 ASN A 27 16.881 4.398 -0.208 1.00 0.00 O ATOM 380 ND2 ASN A 27 18.533 2.948 -0.177 1.00 0.00 N ATOM 0 H ASN A 27 14.897 0.193 0.817 1.00 0.00 H new ATOM 0 HA ASN A 27 17.663 0.575 0.619 1.00 0.00 H new ATOM 0 HB2 ASN A 27 16.041 1.632 -0.894 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.306 2.508 0.434 1.00 0.00 H new ATOM 0 HD21 ASN A 27 19.216 3.696 -0.300 1.00 0.00 H new ATOM 0 HD22 ASN A 27 18.845 1.980 -0.101 1.00 0.00 H new ATOM 387 N ALA A 28 16.365 1.643 3.368 1.00 0.00 N ATOM 388 CA ALA A 28 16.655 2.264 4.655 1.00 0.00 C ATOM 389 C ALA A 28 18.028 1.835 5.161 1.00 0.00 C ATOM 390 O ALA A 28 18.760 2.633 5.747 1.00 0.00 O ATOM 391 CB ALA A 28 15.587 1.870 5.677 1.00 0.00 C ATOM 0 H ALA A 28 15.484 1.130 3.331 1.00 0.00 H new ATOM 0 HA ALA A 28 16.651 3.346 4.524 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.811 2.338 6.636 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.610 2.205 5.329 1.00 0.00 H new ATOM 0 HB3 ALA A 28 15.579 0.786 5.795 1.00 0.00 H new ATOM 397 N VAL A 29 18.372 0.573 4.932 1.00 0.00 N ATOM 398 CA VAL A 29 19.662 0.054 5.371 1.00 0.00 C ATOM 399 C VAL A 29 20.799 0.892 4.795 1.00 0.00 C ATOM 400 O VAL A 29 21.708 1.302 5.516 1.00 0.00 O ATOM 401 CB VAL A 29 19.820 -1.401 4.924 1.00 0.00 C ATOM 402 CG1 VAL A 29 21.148 -1.954 5.442 1.00 0.00 C ATOM 403 CG2 VAL A 29 18.667 -2.234 5.490 1.00 0.00 C ATOM 0 H VAL A 29 17.782 -0.105 4.449 1.00 0.00 H new ATOM 0 HA VAL A 29 19.702 0.105 6.459 1.00 0.00 H new ATOM 0 HB VAL A 29 19.807 -1.450 3.835 1.00 0.00 H new ATOM 0 HG11 VAL A 29 21.260 -2.990 5.123 1.00 0.00 H new ATOM 0 HG12 VAL A 29 21.970 -1.361 5.042 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.162 -1.906 6.531 1.00 0.00 H new ATOM 0 HG21 VAL A 29 18.777 -3.271 5.173 1.00 0.00 H new ATOM 0 HG22 VAL A 29 18.682 -2.184 6.579 1.00 0.00 H new ATOM 0 HG23 VAL A 29 17.719 -1.841 5.122 1.00 0.00 H new ATOM 413 N SER A 30 20.738 1.144 3.491 1.00 0.00 N ATOM 414 CA SER A 30 21.766 1.934 2.828 1.00 0.00 C ATOM 415 C SER A 30 21.734 3.379 3.319 1.00 0.00 C ATOM 416 O SER A 30 22.771 3.958 3.641 1.00 0.00 O ATOM 417 CB SER A 30 21.554 1.902 1.315 1.00 0.00 C ATOM 418 OG SER A 30 21.345 0.558 0.899 1.00 0.00 O ATOM 0 H SER A 30 19.993 0.815 2.877 1.00 0.00 H new ATOM 0 HA SER A 30 22.738 1.504 3.067 1.00 0.00 H new ATOM 0 HB2 SER A 30 20.696 2.517 1.043 1.00 0.00 H new ATOM 0 HB3 SER A 30 22.421 2.322 0.806 1.00 0.00 H new ATOM 0 HG SER A 30 21.207 0.533 -0.071 1.00 0.00 H new ATOM 424 N GLU A 31 20.537 3.954 3.374 1.00 0.00 N ATOM 425 CA GLU A 31 20.382 5.332 3.827 1.00 0.00 C ATOM 426 C GLU A 31 20.845 5.474 5.273 1.00 0.00 C ATOM 427 O GLU A 31 21.480 6.463 5.637 1.00 0.00 O ATOM 428 CB GLU A 31 18.917 5.758 3.713 1.00 0.00 C ATOM 429 CG GLU A 31 18.816 7.279 3.849 1.00 0.00 C ATOM 430 CD GLU A 31 19.359 7.952 2.593 1.00 0.00 C ATOM 431 OE1 GLU A 31 19.199 7.385 1.526 1.00 0.00 O ATOM 432 OE2 GLU A 31 19.926 9.025 2.718 1.00 0.00 O ATOM 0 H GLU A 31 19.666 3.492 3.113 1.00 0.00 H new ATOM 0 HA GLU A 31 20.996 5.974 3.196 1.00 0.00 H new ATOM 0 HB2 GLU A 31 18.508 5.440 2.754 1.00 0.00 H new ATOM 0 HB3 GLU A 31 18.325 5.273 4.489 1.00 0.00 H new ATOM 0 HG2 GLU A 31 17.778 7.570 4.008 1.00 0.00 H new ATOM 0 HG3 GLU A 31 19.377 7.612 4.722 1.00 0.00 H new ATOM 439 N ALA A 32 20.521 4.480 6.092 1.00 0.00 N ATOM 440 CA ALA A 32 20.908 4.504 7.498 1.00 0.00 C ATOM 441 C ALA A 32 22.386 4.850 7.641 1.00 0.00 C ATOM 442 O ALA A 32 22.738 5.903 8.174 1.00 0.00 O ATOM 443 CB ALA A 32 20.639 3.140 8.137 1.00 0.00 C ATOM 0 H ALA A 32 19.995 3.653 5.810 1.00 0.00 H new ATOM 0 HA ALA A 32 20.317 5.267 8.005 1.00 0.00 H new ATOM 0 HB1 ALA A 32 20.931 3.166 9.187 1.00 0.00 H new ATOM 0 HB2 ALA A 32 19.577 2.906 8.061 1.00 0.00 H new ATOM 0 HB3 ALA A 32 21.217 2.375 7.619 1.00 0.00 H new ATOM 449 N VAL A 33 23.246 3.959 7.161 1.00 0.00 N ATOM 450 CA VAL A 33 24.685 4.181 7.241 1.00 0.00 C ATOM 451 C VAL A 33 25.130 5.191 6.189 1.00 0.00 C ATOM 452 O VAL A 33 25.530 6.307 6.524 1.00 0.00 O ATOM 453 CB VAL A 33 25.427 2.860 7.030 1.00 0.00 C ATOM 454 CG1 VAL A 33 26.927 3.075 7.244 1.00 0.00 C ATOM 455 CG2 VAL A 33 24.913 1.823 8.031 1.00 0.00 C ATOM 0 H VAL A 33 22.975 3.082 6.716 1.00 0.00 H new ATOM 0 HA VAL A 33 24.920 4.577 8.229 1.00 0.00 H new ATOM 0 HB VAL A 33 25.253 2.504 6.014 1.00 0.00 H new ATOM 0 HG11 VAL A 33 27.455 2.133 7.093 1.00 0.00 H new ATOM 0 HG12 VAL A 33 27.294 3.814 6.532 1.00 0.00 H new ATOM 0 HG13 VAL A 33 27.102 3.431 8.259 1.00 0.00 H new ATOM 0 HG21 VAL A 33 25.441 0.881 7.882 1.00 0.00 H new ATOM 0 HG22 VAL A 33 25.087 2.180 9.046 1.00 0.00 H new ATOM 0 HG23 VAL A 33 23.845 1.669 7.879 1.00 0.00 H new HETATM 465 N NH2 A 34 25.083 4.865 4.927 1.00 0.00 N TER 468 NH2 A 34