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 Set 1.1: A 15 LYS NZ :NH3+ -144:sc= -0.927 (180deg=-2.68!) USER MOD Set 1.2: A 19 LYS NZ :NH3+ -130:sc= -0.0417 (180deg=-0.0712) USER MOD Single : A 1 GLY N :NH3+ -129:sc= 0.0493 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= -0.196 USER MOD Single : A 5 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.097) USER MOD Single : A 7 LYS NZ :NH3+ 156:sc= -0.136 (180deg=-0.888) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.028 K(o=-0.028,f=-0.86) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.512 6.061 2.773 1.00 0.00 N ATOM 2 CA GLY A 1 -24.824 6.022 1.317 1.00 0.00 C ATOM 3 C GLY A 1 -24.868 4.573 0.846 1.00 0.00 C ATOM 4 O GLY A 1 -25.191 3.669 1.617 1.00 0.00 O ATOM 0 H1 GLY A 1 -25.210 6.657 3.262 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.547 5.097 3.161 1.00 0.00 H new ATOM 0 H3 GLY A 1 -23.561 6.457 2.914 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -25.781 6.507 1.126 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -24.069 6.575 0.757 1.00 0.00 H new ATOM 10 N LEU A 2 -24.540 4.357 -0.424 1.00 0.00 N ATOM 11 CA LEU A 2 -24.545 3.011 -0.984 1.00 0.00 C ATOM 12 C LEU A 2 -23.649 2.092 -0.157 1.00 0.00 C ATOM 13 O LEU A 2 -24.134 1.197 0.535 1.00 0.00 O ATOM 14 CB LEU A 2 -24.051 3.042 -2.435 1.00 0.00 C ATOM 15 CG LEU A 2 -25.167 3.545 -3.363 1.00 0.00 C ATOM 16 CD1 LEU A 2 -26.315 2.527 -3.413 1.00 0.00 C ATOM 17 CD2 LEU A 2 -25.694 4.889 -2.849 1.00 0.00 C ATOM 0 H LEU A 2 -24.270 5.090 -1.080 1.00 0.00 H new ATOM 0 HA LEU A 2 -25.566 2.629 -0.961 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -23.179 3.691 -2.517 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -23.735 2.045 -2.741 1.00 0.00 H new ATOM 0 HG LEU A 2 -24.763 3.671 -4.367 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -27.099 2.895 -4.074 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -25.941 1.575 -3.789 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -26.721 2.387 -2.411 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -26.486 5.245 -3.508 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -26.090 4.763 -1.841 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -24.882 5.616 -2.832 1.00 0.00 H new ATOM 29 N TRP A 3 -22.343 2.323 -0.230 1.00 0.00 N ATOM 30 CA TRP A 3 -21.391 1.512 0.521 1.00 0.00 C ATOM 31 C TRP A 3 -21.595 0.029 0.220 1.00 0.00 C ATOM 32 O TRP A 3 -22.485 -0.610 0.780 1.00 0.00 O ATOM 33 CB TRP A 3 -21.566 1.767 2.023 1.00 0.00 C ATOM 34 CG TRP A 3 -20.270 1.536 2.733 1.00 0.00 C ATOM 35 CD1 TRP A 3 -19.326 2.480 2.953 1.00 0.00 C ATOM 36 CD2 TRP A 3 -19.761 0.304 3.323 1.00 0.00 C ATOM 37 NE1 TRP A 3 -18.271 1.906 3.638 1.00 0.00 N ATOM 38 CE2 TRP A 3 -18.491 0.567 3.890 1.00 0.00 C ATOM 39 CE3 TRP A 3 -20.274 -1.002 3.419 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -17.756 -0.431 4.529 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -19.535 -2.009 4.063 1.00 0.00 C ATOM 42 CH2 TRP A 3 -18.279 -1.724 4.616 1.00 0.00 C ATOM 0 H TRP A 3 -21.921 3.059 -0.797 1.00 0.00 H new ATOM 0 HA TRP A 3 -20.381 1.791 0.221 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -21.905 2.789 2.190 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -22.334 1.107 2.426 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -19.387 3.513 2.644 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -17.432 2.411 3.923 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -21.241 -1.232 2.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -16.789 -0.206 4.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -19.937 -3.009 4.132 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -17.716 -2.503 5.109 1.00 0.00 H new ATOM 53 N SER A 4 -20.766 -0.511 -0.668 1.00 0.00 N ATOM 54 CA SER A 4 -20.867 -1.920 -1.036 1.00 0.00 C ATOM 55 C SER A 4 -19.533 -2.432 -1.572 1.00 0.00 C ATOM 56 O SER A 4 -18.667 -2.855 -0.805 1.00 0.00 O ATOM 57 CB SER A 4 -21.948 -2.106 -2.101 1.00 0.00 C ATOM 58 OG SER A 4 -21.849 -3.415 -2.646 1.00 0.00 O ATOM 0 H SER A 4 -20.022 0.000 -1.143 1.00 0.00 H new ATOM 0 HA SER A 4 -21.132 -2.489 -0.145 1.00 0.00 H new ATOM 0 HB2 SER A 4 -22.935 -1.955 -1.664 1.00 0.00 H new ATOM 0 HB3 SER A 4 -21.831 -1.362 -2.889 1.00 0.00 H new ATOM 0 HG SER A 4 -22.542 -3.539 -3.328 1.00 0.00 H new ATOM 64 N LYS A 5 -19.374 -2.391 -2.890 1.00 0.00 N ATOM 65 CA LYS A 5 -18.140 -2.855 -3.518 1.00 0.00 C ATOM 66 C LYS A 5 -17.005 -1.868 -3.263 1.00 0.00 C ATOM 67 O LYS A 5 -16.056 -1.783 -4.044 1.00 0.00 O ATOM 68 CB LYS A 5 -18.350 -3.016 -5.025 1.00 0.00 C ATOM 69 CG LYS A 5 -19.180 -4.274 -5.298 1.00 0.00 C ATOM 70 CD LYS A 5 -19.435 -4.413 -6.805 1.00 0.00 C ATOM 71 CE LYS A 5 -18.279 -5.173 -7.460 1.00 0.00 C ATOM 72 NZ LYS A 5 -18.420 -6.630 -7.177 1.00 0.00 N ATOM 0 H LYS A 5 -20.078 -2.044 -3.542 1.00 0.00 H new ATOM 0 HA LYS A 5 -17.873 -3.818 -3.083 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -18.858 -2.139 -5.427 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -17.387 -3.087 -5.531 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -18.656 -5.154 -4.926 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -20.128 -4.218 -4.763 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -20.373 -4.941 -6.977 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -19.537 -3.427 -7.258 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -18.278 -4.999 -8.536 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -17.326 -4.808 -7.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -17.827 -7.171 -7.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -18.118 -6.825 -6.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -19.414 -6.912 -7.294 1.00 0.00 H new ATOM 86 N ILE A 6 -17.108 -1.124 -2.166 1.00 0.00 N ATOM 87 CA ILE A 6 -16.083 -0.147 -1.815 1.00 0.00 C ATOM 88 C ILE A 6 -14.937 -0.820 -1.069 1.00 0.00 C ATOM 89 O ILE A 6 -13.834 -0.279 -0.984 1.00 0.00 O ATOM 90 CB ILE A 6 -16.690 0.952 -0.941 1.00 0.00 C ATOM 91 CG1 ILE A 6 -15.612 1.978 -0.587 1.00 0.00 C ATOM 92 CG2 ILE A 6 -17.245 0.333 0.344 1.00 0.00 C ATOM 93 CD1 ILE A 6 -16.268 3.225 0.007 1.00 0.00 C ATOM 0 H ILE A 6 -17.886 -1.178 -1.508 1.00 0.00 H new ATOM 0 HA ILE A 6 -15.694 0.293 -2.733 1.00 0.00 H new ATOM 0 HB ILE A 6 -17.495 1.445 -1.486 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.908 1.550 0.127 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -15.042 2.243 -1.477 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -17.678 1.115 0.967 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -18.014 -0.398 0.093 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -16.439 -0.160 0.888 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -15.499 3.956 0.259 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -16.954 3.657 -0.721 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -16.819 2.953 0.907 1.00 0.00 H new ATOM 105 N LYS A 7 -15.207 -2.004 -0.530 1.00 0.00 N ATOM 106 CA LYS A 7 -14.193 -2.746 0.209 1.00 0.00 C ATOM 107 C LYS A 7 -13.101 -3.244 -0.734 1.00 0.00 C ATOM 108 O LYS A 7 -11.920 -3.244 -0.387 1.00 0.00 O ATOM 109 CB LYS A 7 -14.835 -3.938 0.921 1.00 0.00 C ATOM 110 CG LYS A 7 -15.432 -4.890 -0.116 1.00 0.00 C ATOM 111 CD LYS A 7 -16.291 -5.941 0.588 1.00 0.00 C ATOM 112 CE LYS A 7 -16.824 -6.939 -0.443 1.00 0.00 C ATOM 113 NZ LYS A 7 -15.680 -7.602 -1.131 1.00 0.00 N ATOM 0 H LYS A 7 -16.113 -2.468 -0.590 1.00 0.00 H new ATOM 0 HA LYS A 7 -13.746 -2.079 0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -14.091 -4.459 1.523 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -15.612 -3.593 1.603 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -16.036 -4.332 -0.832 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.636 -5.375 -0.680 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -15.702 -6.462 1.343 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -17.120 -5.460 1.107 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -17.449 -7.685 0.047 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -17.452 -6.425 -1.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -15.987 -8.521 -1.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.349 -7.001 -1.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -14.904 -7.747 -0.454 1.00 0.00 H new ATOM 127 N ALA A 8 -13.506 -3.671 -1.925 1.00 0.00 N ATOM 128 CA ALA A 8 -12.555 -4.172 -2.910 1.00 0.00 C ATOM 129 C ALA A 8 -11.593 -3.073 -3.334 1.00 0.00 C ATOM 130 O ALA A 8 -10.434 -3.333 -3.655 1.00 0.00 O ATOM 131 CB ALA A 8 -13.303 -4.701 -4.134 1.00 0.00 C ATOM 0 H ALA A 8 -14.479 -3.680 -2.230 1.00 0.00 H new ATOM 0 HA ALA A 8 -11.983 -4.981 -2.456 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -12.586 -5.074 -4.866 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -13.968 -5.511 -3.832 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -13.889 -3.896 -4.578 1.00 0.00 H new ATOM 137 N ALA A 9 -12.089 -1.848 -3.333 1.00 0.00 N ATOM 138 CA ALA A 9 -11.278 -0.700 -3.719 1.00 0.00 C ATOM 139 C ALA A 9 -10.081 -0.551 -2.786 1.00 0.00 C ATOM 140 O ALA A 9 -9.001 -0.138 -3.209 1.00 0.00 O ATOM 141 CB ALA A 9 -12.123 0.574 -3.677 1.00 0.00 C ATOM 0 H ALA A 9 -13.048 -1.620 -3.070 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.914 -0.861 -4.734 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.510 1.427 -3.967 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.961 0.478 -4.368 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.502 0.726 -2.666 1.00 0.00 H new ATOM 147 N GLY A 10 -10.278 -0.888 -1.517 1.00 0.00 N ATOM 148 CA GLY A 10 -9.203 -0.786 -0.536 1.00 0.00 C ATOM 149 C GLY A 10 -7.923 -1.414 -1.069 1.00 0.00 C ATOM 150 O GLY A 10 -6.889 -0.755 -1.161 1.00 0.00 O ATOM 0 H GLY A 10 -11.163 -1.231 -1.145 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.025 0.261 -0.292 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.500 -1.282 0.388 1.00 0.00 H new ATOM 154 N LYS A 11 -7.999 -2.693 -1.425 1.00 0.00 N ATOM 155 CA LYS A 11 -6.833 -3.391 -1.954 1.00 0.00 C ATOM 156 C LYS A 11 -6.152 -2.531 -3.011 1.00 0.00 C ATOM 157 O LYS A 11 -4.924 -2.456 -3.071 1.00 0.00 O ATOM 158 CB LYS A 11 -7.256 -4.728 -2.570 1.00 0.00 C ATOM 159 CG LYS A 11 -7.621 -5.722 -1.458 1.00 0.00 C ATOM 160 CD LYS A 11 -6.371 -6.486 -1.015 1.00 0.00 C ATOM 161 CE LYS A 11 -6.748 -7.493 0.075 1.00 0.00 C ATOM 162 NZ LYS A 11 -5.638 -8.472 0.251 1.00 0.00 N ATOM 0 H LYS A 11 -8.844 -3.260 -1.358 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.134 -3.580 -1.139 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.109 -4.580 -3.232 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.446 -5.131 -3.179 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.053 -5.191 -0.610 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.378 -6.420 -1.816 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.928 -7.004 -1.866 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.621 -5.790 -0.639 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.942 -6.974 1.014 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.666 -8.013 -0.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.893 -9.157 0.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.474 -8.975 -0.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.772 -7.968 0.529 1.00 0.00 H new ATOM 176 N GLU A 12 -6.962 -1.873 -3.832 1.00 0.00 N ATOM 177 CA GLU A 12 -6.436 -1.008 -4.876 1.00 0.00 C ATOM 178 C GLU A 12 -5.978 0.316 -4.276 1.00 0.00 C ATOM 179 O GLU A 12 -5.181 1.037 -4.877 1.00 0.00 O ATOM 180 CB GLU A 12 -7.511 -0.750 -5.935 1.00 0.00 C ATOM 181 CG GLU A 12 -7.691 -2.001 -6.797 1.00 0.00 C ATOM 182 CD GLU A 12 -8.849 -1.802 -7.768 1.00 0.00 C ATOM 183 OE1 GLU A 12 -9.974 -1.703 -7.305 1.00 0.00 O ATOM 184 OE2 GLU A 12 -8.596 -1.751 -8.960 1.00 0.00 O ATOM 0 H GLU A 12 -7.980 -1.923 -3.794 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.584 -1.502 -5.344 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.454 -0.488 -5.455 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.225 0.096 -6.559 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -6.774 -2.208 -7.349 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.882 -2.866 -6.162 1.00 0.00 H new ATOM 191 N ALA A 13 -6.482 0.628 -3.084 1.00 0.00 N ATOM 192 CA ALA A 13 -6.110 1.866 -2.411 1.00 0.00 C ATOM 193 C ALA A 13 -4.834 1.665 -1.599 1.00 0.00 C ATOM 194 O ALA A 13 -4.120 2.621 -1.300 1.00 0.00 O ATOM 195 CB ALA A 13 -7.242 2.320 -1.486 1.00 0.00 C ATOM 0 H ALA A 13 -7.143 0.045 -2.570 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.933 2.632 -3.166 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.955 3.246 -0.987 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.145 2.488 -2.072 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.433 1.549 -0.739 1.00 0.00 H new ATOM 201 N ALA A 14 -4.554 0.412 -1.246 1.00 0.00 N ATOM 202 CA ALA A 14 -3.360 0.094 -0.469 1.00 0.00 C ATOM 203 C ALA A 14 -2.185 -0.216 -1.394 1.00 0.00 C ATOM 204 O ALA A 14 -1.031 -0.218 -0.966 1.00 0.00 O ATOM 205 CB ALA A 14 -3.632 -1.111 0.433 1.00 0.00 C ATOM 0 H ALA A 14 -5.133 -0.393 -1.484 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.107 0.959 0.144 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.737 -1.343 1.010 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.452 -0.879 1.113 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.901 -1.971 -0.180 1.00 0.00 H new ATOM 211 N LYS A 15 -2.489 -0.478 -2.661 1.00 0.00 N ATOM 212 CA LYS A 15 -1.449 -0.788 -3.636 1.00 0.00 C ATOM 213 C LYS A 15 -0.351 0.270 -3.600 1.00 0.00 C ATOM 214 O LYS A 15 0.824 -0.040 -3.785 1.00 0.00 O ATOM 215 CB LYS A 15 -2.056 -0.864 -5.042 1.00 0.00 C ATOM 216 CG LYS A 15 -2.357 0.548 -5.554 1.00 0.00 C ATOM 217 CD LYS A 15 -3.269 0.473 -6.785 1.00 0.00 C ATOM 218 CE LYS A 15 -2.467 -0.007 -7.999 1.00 0.00 C ATOM 219 NZ LYS A 15 -1.258 0.850 -8.169 1.00 0.00 N ATOM 0 H LYS A 15 -3.438 -0.482 -3.035 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.011 -1.753 -3.382 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.366 -1.367 -5.719 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.971 -1.456 -5.022 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.837 1.134 -4.770 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.428 1.058 -5.809 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.098 -0.208 -6.593 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.702 1.453 -6.988 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.172 -1.048 -7.864 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.085 0.036 -8.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.065 0.980 -9.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.424 1.776 -7.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.441 0.392 -7.717 1.00 0.00 H new ATOM 233 N ALA A 16 -0.739 1.517 -3.349 1.00 0.00 N ATOM 234 CA ALA A 16 0.228 2.605 -3.280 1.00 0.00 C ATOM 235 C ALA A 16 1.263 2.293 -2.215 1.00 0.00 C ATOM 236 O ALA A 16 2.451 2.147 -2.503 1.00 0.00 O ATOM 237 CB ALA A 16 -0.484 3.912 -2.931 1.00 0.00 C ATOM 0 H ALA A 16 -1.707 1.797 -3.191 1.00 0.00 H new ATOM 0 HA ALA A 16 0.718 2.712 -4.248 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.245 4.721 -2.881 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.226 4.138 -3.697 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.980 3.810 -1.966 1.00 0.00 H new ATOM 243 N ALA A 17 0.792 2.177 -0.984 1.00 0.00 N ATOM 244 CA ALA A 17 1.671 1.860 0.135 1.00 0.00 C ATOM 245 C ALA A 17 2.550 0.677 -0.223 1.00 0.00 C ATOM 246 O ALA A 17 3.776 0.735 -0.131 1.00 0.00 O ATOM 247 CB ALA A 17 0.838 1.503 1.363 1.00 0.00 C ATOM 0 H ALA A 17 -0.189 2.297 -0.733 1.00 0.00 H new ATOM 0 HA ALA A 17 2.292 2.729 0.352 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.500 1.267 2.196 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.205 2.349 1.631 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.213 0.638 1.140 1.00 0.00 H new ATOM 253 N ALA A 18 1.888 -0.394 -0.630 1.00 0.00 N ATOM 254 CA ALA A 18 2.564 -1.629 -1.017 1.00 0.00 C ATOM 255 C ALA A 18 3.956 -1.348 -1.583 1.00 0.00 C ATOM 256 O ALA A 18 4.951 -1.888 -1.099 1.00 0.00 O ATOM 257 CB ALA A 18 1.720 -2.367 -2.062 1.00 0.00 C ATOM 0 H ALA A 18 0.871 -0.436 -0.702 1.00 0.00 H new ATOM 0 HA ALA A 18 2.680 -2.248 -0.128 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.224 -3.289 -2.351 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.744 -2.604 -1.639 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.591 -1.733 -2.939 1.00 0.00 H new ATOM 263 N LYS A 19 4.023 -0.500 -2.605 1.00 0.00 N ATOM 264 CA LYS A 19 5.302 -0.162 -3.214 1.00 0.00 C ATOM 265 C LYS A 19 6.087 0.772 -2.302 1.00 0.00 C ATOM 266 O LYS A 19 7.122 0.399 -1.749 1.00 0.00 O ATOM 267 CB LYS A 19 5.093 0.527 -4.569 1.00 0.00 C ATOM 268 CG LYS A 19 3.952 -0.148 -5.349 1.00 0.00 C ATOM 269 CD LYS A 19 2.846 0.875 -5.609 1.00 0.00 C ATOM 270 CE LYS A 19 1.698 0.207 -6.370 1.00 0.00 C ATOM 271 NZ LYS A 19 2.098 0.002 -7.790 1.00 0.00 N ATOM 0 H LYS A 19 3.215 -0.039 -3.024 1.00 0.00 H new ATOM 0 HA LYS A 19 5.858 -1.087 -3.363 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.862 1.581 -4.415 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.014 0.484 -5.151 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.326 -0.545 -6.293 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.558 -0.992 -4.782 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.483 1.281 -4.665 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.239 1.712 -6.185 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.449 -0.749 -5.909 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.803 0.828 -6.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.354 0.369 -8.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.988 0.507 -7.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.232 -1.014 -7.970 1.00 0.00 H new ATOM 285 N ALA A 20 5.582 1.992 -2.156 1.00 0.00 N ATOM 286 CA ALA A 20 6.234 2.990 -1.313 1.00 0.00 C ATOM 287 C ALA A 20 6.713 2.368 -0.003 1.00 0.00 C ATOM 288 O ALA A 20 7.546 2.943 0.697 1.00 0.00 O ATOM 289 CB ALA A 20 5.261 4.130 -1.011 1.00 0.00 C ATOM 0 H ALA A 20 4.726 2.314 -2.608 1.00 0.00 H new ATOM 0 HA ALA A 20 7.099 3.378 -1.850 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.753 4.871 -0.382 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.947 4.597 -1.944 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.388 3.735 -0.491 1.00 0.00 H new ATOM 295 N ALA A 21 6.182 1.195 0.323 1.00 0.00 N ATOM 296 CA ALA A 21 6.565 0.511 1.554 1.00 0.00 C ATOM 297 C ALA A 21 7.947 -0.118 1.412 1.00 0.00 C ATOM 298 O ALA A 21 8.898 0.292 2.078 1.00 0.00 O ATOM 299 CB ALA A 21 5.542 -0.575 1.889 1.00 0.00 C ATOM 0 H ALA A 21 5.491 0.701 -0.242 1.00 0.00 H new ATOM 0 HA ALA A 21 6.593 1.245 2.359 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.836 -1.080 2.809 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.560 -0.121 2.022 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.500 -1.299 1.075 1.00 0.00 H new ATOM 305 N GLY A 22 8.050 -1.118 0.544 1.00 0.00 N ATOM 306 CA GLY A 22 9.321 -1.800 0.324 1.00 0.00 C ATOM 307 C GLY A 22 10.432 -0.803 0.014 1.00 0.00 C ATOM 308 O GLY A 22 11.566 -0.962 0.467 1.00 0.00 O ATOM 0 H GLY A 22 7.275 -1.473 -0.016 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.584 -2.379 1.209 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.221 -2.506 -0.501 1.00 0.00 H new ATOM 312 N LYS A 23 10.102 0.225 -0.758 1.00 0.00 N ATOM 313 CA LYS A 23 11.084 1.240 -1.117 1.00 0.00 C ATOM 314 C LYS A 23 11.773 1.772 0.136 1.00 0.00 C ATOM 315 O LYS A 23 12.956 1.518 0.362 1.00 0.00 O ATOM 316 CB LYS A 23 10.399 2.390 -1.864 1.00 0.00 C ATOM 317 CG LYS A 23 11.412 3.097 -2.770 1.00 0.00 C ATOM 318 CD LYS A 23 12.575 3.625 -1.926 1.00 0.00 C ATOM 319 CE LYS A 23 13.343 4.685 -2.719 1.00 0.00 C ATOM 320 NZ LYS A 23 14.657 4.940 -2.063 1.00 0.00 N ATOM 0 H LYS A 23 9.170 0.377 -1.145 1.00 0.00 H new ATOM 0 HA LYS A 23 11.834 0.789 -1.767 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.570 2.007 -2.459 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.978 3.099 -1.151 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.783 2.406 -3.527 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.930 3.920 -3.299 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.199 4.053 -0.997 1.00 0.00 H new ATOM 0 HD3 LYS A 23 13.241 2.806 -1.653 1.00 0.00 H new ATOM 0 HE2 LYS A 23 13.496 4.348 -3.744 1.00 0.00 H new ATOM 0 HE3 LYS A 23 12.764 5.607 -2.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 15.180 5.660 -2.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 14.500 5.279 -1.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 15.209 4.059 -2.037 1.00 0.00 H new ATOM 334 N ALA A 24 11.024 2.511 0.948 1.00 0.00 N ATOM 335 CA ALA A 24 11.571 3.072 2.176 1.00 0.00 C ATOM 336 C ALA A 24 12.138 1.967 3.064 1.00 0.00 C ATOM 337 O ALA A 24 13.074 2.192 3.830 1.00 0.00 O ATOM 338 CB ALA A 24 10.482 3.833 2.935 1.00 0.00 C ATOM 0 H ALA A 24 10.043 2.734 0.779 1.00 0.00 H new ATOM 0 HA ALA A 24 12.375 3.759 1.912 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.900 4.249 3.852 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.101 4.641 2.311 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.668 3.152 3.184 1.00 0.00 H new ATOM 344 N ALA A 25 11.563 0.774 2.953 1.00 0.00 N ATOM 345 CA ALA A 25 12.018 -0.360 3.751 1.00 0.00 C ATOM 346 C ALA A 25 13.496 -0.639 3.489 1.00 0.00 C ATOM 347 O ALA A 25 14.220 -1.084 4.378 1.00 0.00 O ATOM 348 CB ALA A 25 11.191 -1.603 3.412 1.00 0.00 C ATOM 0 H ALA A 25 10.787 0.568 2.324 1.00 0.00 H new ATOM 0 HA ALA A 25 11.888 -0.116 4.805 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.537 -2.445 4.012 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.140 -1.411 3.628 1.00 0.00 H new ATOM 0 HB3 ALA A 25 11.306 -1.839 2.354 1.00 0.00 H new ATOM 354 N LEU A 26 13.935 -0.373 2.262 1.00 0.00 N ATOM 355 CA LEU A 26 15.328 -0.599 1.892 1.00 0.00 C ATOM 356 C LEU A 26 16.185 0.605 2.274 1.00 0.00 C ATOM 357 O LEU A 26 17.414 0.539 2.242 1.00 0.00 O ATOM 358 CB LEU A 26 15.433 -0.846 0.382 1.00 0.00 C ATOM 359 CG LEU A 26 16.821 -1.402 0.034 1.00 0.00 C ATOM 360 CD1 LEU A 26 16.695 -2.846 -0.462 1.00 0.00 C ATOM 361 CD2 LEU A 26 17.460 -0.547 -1.065 1.00 0.00 C ATOM 0 H LEU A 26 13.351 -0.003 1.512 1.00 0.00 H new ATOM 0 HA LEU A 26 15.692 -1.475 2.430 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.662 -1.548 0.066 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.259 0.084 -0.160 1.00 0.00 H new ATOM 0 HG LEU A 26 17.445 -1.378 0.927 1.00 0.00 H new ATOM 0 HD11 LEU A 26 17.684 -3.234 -0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.247 -3.461 0.318 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.065 -2.872 -1.351 1.00 0.00 H new ATOM 0 HD21 LEU A 26 18.445 -0.945 -1.309 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.830 -0.567 -1.954 1.00 0.00 H new ATOM 0 HD23 LEU A 26 17.560 0.480 -0.715 1.00 0.00 H new ATOM 373 N ASN A 27 15.529 1.702 2.636 1.00 0.00 N ATOM 374 CA ASN A 27 16.242 2.915 3.023 1.00 0.00 C ATOM 375 C ASN A 27 17.362 2.588 4.006 1.00 0.00 C ATOM 376 O ASN A 27 18.286 3.380 4.194 1.00 0.00 O ATOM 377 CB ASN A 27 15.274 3.911 3.663 1.00 0.00 C ATOM 378 CG ASN A 27 15.950 5.269 3.819 1.00 0.00 C ATOM 379 OD1 ASN A 27 16.667 5.713 2.923 1.00 0.00 O ATOM 380 ND2 ASN A 27 15.762 5.960 4.910 1.00 0.00 N ATOM 0 H ASN A 27 14.512 1.777 2.670 1.00 0.00 H new ATOM 0 HA ASN A 27 16.677 3.358 2.127 1.00 0.00 H new ATOM 0 HB2 ASN A 27 14.380 4.009 3.047 1.00 0.00 H new ATOM 0 HB3 ASN A 27 14.951 3.542 4.637 1.00 0.00 H new ATOM 0 HD21 ASN A 27 16.210 6.870 5.021 1.00 0.00 H new ATOM 0 HD22 ASN A 27 15.167 5.590 5.652 1.00 0.00 H new ATOM 387 N ALA A 28 17.273 1.419 4.630 1.00 0.00 N ATOM 388 CA ALA A 28 18.285 0.999 5.592 1.00 0.00 C ATOM 389 C ALA A 28 19.673 1.036 4.958 1.00 0.00 C ATOM 390 O ALA A 28 20.560 1.750 5.426 1.00 0.00 O ATOM 391 CB ALA A 28 17.984 -0.418 6.084 1.00 0.00 C ATOM 0 H ALA A 28 16.516 0.750 4.489 1.00 0.00 H new ATOM 0 HA ALA A 28 18.264 1.687 6.437 1.00 0.00 H new ATOM 0 HB1 ALA A 28 18.745 -0.723 6.802 1.00 0.00 H new ATOM 0 HB2 ALA A 28 17.005 -0.437 6.563 1.00 0.00 H new ATOM 0 HB3 ALA A 28 17.987 -1.105 5.238 1.00 0.00 H new ATOM 397 N VAL A 29 19.851 0.263 3.892 1.00 0.00 N ATOM 398 CA VAL A 29 21.135 0.218 3.202 1.00 0.00 C ATOM 399 C VAL A 29 21.675 1.627 2.984 1.00 0.00 C ATOM 400 O VAL A 29 22.855 1.893 3.213 1.00 0.00 O ATOM 401 CB VAL A 29 20.979 -0.485 1.853 1.00 0.00 C ATOM 402 CG1 VAL A 29 22.339 -0.564 1.157 1.00 0.00 C ATOM 403 CG2 VAL A 29 20.439 -1.899 2.077 1.00 0.00 C ATOM 0 H VAL A 29 19.130 -0.336 3.490 1.00 0.00 H new ATOM 0 HA VAL A 29 21.840 -0.337 3.821 1.00 0.00 H new ATOM 0 HB VAL A 29 20.284 0.077 1.229 1.00 0.00 H new ATOM 0 HG11 VAL A 29 22.227 -1.065 0.196 1.00 0.00 H new ATOM 0 HG12 VAL A 29 22.726 0.443 0.999 1.00 0.00 H new ATOM 0 HG13 VAL A 29 23.035 -1.126 1.780 1.00 0.00 H new ATOM 0 HG21 VAL A 29 20.327 -2.402 1.117 1.00 0.00 H new ATOM 0 HG22 VAL A 29 21.135 -2.460 2.701 1.00 0.00 H new ATOM 0 HG23 VAL A 29 19.470 -1.844 2.573 1.00 0.00 H new ATOM 413 N SER A 30 20.803 2.528 2.542 1.00 0.00 N ATOM 414 CA SER A 30 21.203 3.908 2.299 1.00 0.00 C ATOM 415 C SER A 30 21.723 4.546 3.583 1.00 0.00 C ATOM 416 O SER A 30 22.772 5.190 3.587 1.00 0.00 O ATOM 417 CB SER A 30 20.015 4.713 1.772 1.00 0.00 C ATOM 418 OG SER A 30 20.447 6.027 1.444 1.00 0.00 O ATOM 0 H SER A 30 19.822 2.329 2.346 1.00 0.00 H new ATOM 0 HA SER A 30 21.999 3.910 1.555 1.00 0.00 H new ATOM 0 HB2 SER A 30 19.593 4.227 0.893 1.00 0.00 H new ATOM 0 HB3 SER A 30 19.226 4.754 2.523 1.00 0.00 H new ATOM 0 HG SER A 30 19.688 6.546 1.104 1.00 0.00 H new ATOM 424 N GLU A 31 20.982 4.360 4.671 1.00 0.00 N ATOM 425 CA GLU A 31 21.377 4.920 5.957 1.00 0.00 C ATOM 426 C GLU A 31 22.698 4.316 6.421 1.00 0.00 C ATOM 427 O GLU A 31 23.585 5.028 6.893 1.00 0.00 O ATOM 428 CB GLU A 31 20.291 4.644 7.000 1.00 0.00 C ATOM 429 CG GLU A 31 20.513 5.541 8.220 1.00 0.00 C ATOM 430 CD GLU A 31 20.110 6.975 7.893 1.00 0.00 C ATOM 431 OE1 GLU A 31 19.098 7.148 7.234 1.00 0.00 O ATOM 432 OE2 GLU A 31 20.817 7.877 8.306 1.00 0.00 O ATOM 0 H GLU A 31 20.111 3.830 4.688 1.00 0.00 H new ATOM 0 HA GLU A 31 21.505 5.996 5.841 1.00 0.00 H new ATOM 0 HB2 GLU A 31 19.306 4.831 6.573 1.00 0.00 H new ATOM 0 HB3 GLU A 31 20.316 3.596 7.297 1.00 0.00 H new ATOM 0 HG2 GLU A 31 19.928 5.173 9.063 1.00 0.00 H new ATOM 0 HG3 GLU A 31 21.560 5.508 8.520 1.00 0.00 H new ATOM 439 N ALA A 32 22.822 3.001 6.282 1.00 0.00 N ATOM 440 CA ALA A 32 24.039 2.310 6.690 1.00 0.00 C ATOM 441 C ALA A 32 25.233 2.802 5.879 1.00 0.00 C ATOM 442 O ALA A 32 26.006 3.642 6.341 1.00 0.00 O ATOM 443 CB ALA A 32 23.873 0.801 6.494 1.00 0.00 C ATOM 0 H ALA A 32 22.100 2.395 5.892 1.00 0.00 H new ATOM 0 HA ALA A 32 24.219 2.522 7.744 1.00 0.00 H new ATOM 0 HB1 ALA A 32 24.786 0.292 6.801 1.00 0.00 H new ATOM 0 HB2 ALA A 32 23.038 0.445 7.098 1.00 0.00 H new ATOM 0 HB3 ALA A 32 23.676 0.590 5.443 1.00 0.00 H new ATOM 449 N VAL A 33 25.378 2.274 4.668 1.00 0.00 N ATOM 450 CA VAL A 33 26.482 2.666 3.800 1.00 0.00 C ATOM 451 C VAL A 33 26.191 4.009 3.138 1.00 0.00 C ATOM 452 O VAL A 33 27.020 4.918 3.176 1.00 0.00 O ATOM 453 CB VAL A 33 26.705 1.603 2.725 1.00 0.00 C ATOM 454 CG1 VAL A 33 27.922 1.981 1.877 1.00 0.00 C ATOM 455 CG2 VAL A 33 26.952 0.248 3.392 1.00 0.00 C ATOM 0 H VAL A 33 24.749 1.578 4.267 1.00 0.00 H new ATOM 0 HA VAL A 33 27.382 2.760 4.408 1.00 0.00 H new ATOM 0 HB VAL A 33 25.823 1.541 2.088 1.00 0.00 H new ATOM 0 HG11 VAL A 33 28.081 1.223 1.110 1.00 0.00 H new ATOM 0 HG12 VAL A 33 27.749 2.947 1.402 1.00 0.00 H new ATOM 0 HG13 VAL A 33 28.804 2.043 2.514 1.00 0.00 H new ATOM 0 HG21 VAL A 33 27.111 -0.511 2.626 1.00 0.00 H new ATOM 0 HG22 VAL A 33 27.834 0.311 4.029 1.00 0.00 H new ATOM 0 HG23 VAL A 33 26.087 -0.023 3.997 1.00 0.00 H new HETATM 465 N NH2 A 34 25.052 4.189 2.528 1.00 0.00 N TER 468 NH2 A 34