USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=5 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+ 146:sc= 0.00496 (180deg=0) USER MOD Single : A 4 SER OG : rot -70:sc= 0.509 USER MOD Single : A 5 LYS NZ :NH3+ 160:sc= -0.0427 (180deg=-0.582) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 173:sc=-0.00766 (180deg=-0.0702) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.117 X(o=-0.12,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.126 1.089 -7.241 1.00 0.00 N ATOM 2 CA GLY A 1 -22.607 0.534 -5.943 1.00 0.00 C ATOM 3 C GLY A 1 -21.920 1.261 -4.791 1.00 0.00 C ATOM 4 O GLY A 1 -20.705 1.462 -4.807 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.091 0.330 -7.951 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.777 1.834 -7.562 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.175 1.490 -7.116 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.688 0.648 -5.865 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.394 -0.534 -5.891 1.00 0.00 H new ATOM 10 N LEU A 2 -22.706 1.648 -3.792 1.00 0.00 N ATOM 11 CA LEU A 2 -22.168 2.350 -2.630 1.00 0.00 C ATOM 12 C LEU A 2 -21.757 1.355 -1.550 1.00 0.00 C ATOM 13 O LEU A 2 -20.587 1.280 -1.173 1.00 0.00 O ATOM 14 CB LEU A 2 -23.220 3.311 -2.068 1.00 0.00 C ATOM 15 CG LEU A 2 -23.493 4.434 -3.081 1.00 0.00 C ATOM 16 CD1 LEU A 2 -24.928 4.941 -2.914 1.00 0.00 C ATOM 17 CD2 LEU A 2 -22.518 5.592 -2.842 1.00 0.00 C ATOM 0 H LEU A 2 -23.713 1.489 -3.762 1.00 0.00 H new ATOM 0 HA LEU A 2 -21.290 2.915 -2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -24.142 2.770 -1.853 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -22.872 3.735 -1.126 1.00 0.00 H new ATOM 0 HG LEU A 2 -23.358 4.045 -4.090 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -25.119 5.737 -3.634 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -25.626 4.122 -3.086 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -25.063 5.326 -1.903 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -22.714 6.387 -3.562 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -22.651 5.977 -1.831 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -21.495 5.237 -2.963 1.00 0.00 H new ATOM 29 N TRP A 3 -22.728 0.591 -1.057 1.00 0.00 N ATOM 30 CA TRP A 3 -22.460 -0.401 -0.019 1.00 0.00 C ATOM 31 C TRP A 3 -22.011 -1.717 -0.647 1.00 0.00 C ATOM 32 O TRP A 3 -22.598 -2.768 -0.393 1.00 0.00 O ATOM 33 CB TRP A 3 -23.724 -0.639 0.813 1.00 0.00 C ATOM 34 CG TRP A 3 -23.919 0.492 1.772 1.00 0.00 C ATOM 35 CD1 TRP A 3 -23.803 1.804 1.462 1.00 0.00 C ATOM 36 CD2 TRP A 3 -24.264 0.435 3.187 1.00 0.00 C ATOM 37 NE1 TRP A 3 -24.053 2.554 2.596 1.00 0.00 N ATOM 38 CE2 TRP A 3 -24.343 1.757 3.684 1.00 0.00 C ATOM 39 CE3 TRP A 3 -24.514 -0.625 4.077 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -24.658 2.017 5.019 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -24.833 -0.366 5.421 1.00 0.00 C ATOM 42 CH2 TRP A 3 -24.903 0.953 5.890 1.00 0.00 C ATOM 0 H TRP A 3 -23.702 0.639 -1.357 1.00 0.00 H new ATOM 0 HA TRP A 3 -21.665 -0.024 0.625 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -24.591 -0.726 0.158 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -23.640 -1.579 1.358 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -23.556 2.200 0.488 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -24.026 3.573 2.625 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -24.460 -1.645 3.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -24.712 3.035 5.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -25.025 -1.187 6.096 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -25.146 1.146 6.924 1.00 0.00 H new ATOM 53 N SER A 4 -20.967 -1.650 -1.470 1.00 0.00 N ATOM 54 CA SER A 4 -20.447 -2.843 -2.134 1.00 0.00 C ATOM 55 C SER A 4 -18.949 -2.992 -1.882 1.00 0.00 C ATOM 56 O SER A 4 -18.129 -2.623 -2.723 1.00 0.00 O ATOM 57 CB SER A 4 -20.703 -2.754 -3.639 1.00 0.00 C ATOM 58 OG SER A 4 -19.923 -3.736 -4.308 1.00 0.00 O ATOM 0 H SER A 4 -20.467 -0.789 -1.692 1.00 0.00 H new ATOM 0 HA SER A 4 -20.960 -3.714 -1.726 1.00 0.00 H new ATOM 0 HB2 SER A 4 -21.761 -2.909 -3.849 1.00 0.00 H new ATOM 0 HB3 SER A 4 -20.448 -1.759 -4.005 1.00 0.00 H new ATOM 0 HG SER A 4 -18.977 -3.485 -4.268 1.00 0.00 H new ATOM 64 N LYS A 5 -18.601 -3.539 -0.723 1.00 0.00 N ATOM 65 CA LYS A 5 -17.199 -3.736 -0.374 1.00 0.00 C ATOM 66 C LYS A 5 -16.397 -2.463 -0.634 1.00 0.00 C ATOM 67 O LYS A 5 -15.469 -2.458 -1.442 1.00 0.00 O ATOM 68 CB LYS A 5 -16.614 -4.884 -1.202 1.00 0.00 C ATOM 69 CG LYS A 5 -17.401 -6.174 -0.933 1.00 0.00 C ATOM 70 CD LYS A 5 -16.781 -6.922 0.250 1.00 0.00 C ATOM 71 CE LYS A 5 -17.575 -8.201 0.520 1.00 0.00 C ATOM 72 NZ LYS A 5 -17.506 -9.093 -0.672 1.00 0.00 N ATOM 0 H LYS A 5 -19.264 -3.852 -0.014 1.00 0.00 H new ATOM 0 HA LYS A 5 -17.138 -3.981 0.686 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -16.655 -4.637 -2.263 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -15.564 -5.029 -0.949 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -18.443 -5.937 -0.719 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -17.393 -6.807 -1.820 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -15.741 -7.166 0.034 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -16.782 -6.287 1.136 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -17.173 -8.713 1.394 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -18.613 -7.956 0.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -17.737 -10.067 -0.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -18.187 -8.769 -1.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -16.546 -9.066 -1.070 1.00 0.00 H new ATOM 86 N ILE A 6 -16.762 -1.385 0.053 1.00 0.00 N ATOM 87 CA ILE A 6 -16.068 -0.113 -0.115 1.00 0.00 C ATOM 88 C ILE A 6 -14.814 -0.068 0.753 1.00 0.00 C ATOM 89 O ILE A 6 -13.778 0.451 0.336 1.00 0.00 O ATOM 90 CB ILE A 6 -16.995 1.043 0.264 1.00 0.00 C ATOM 91 CG1 ILE A 6 -16.313 2.372 -0.068 1.00 0.00 C ATOM 92 CG2 ILE A 6 -17.297 0.987 1.762 1.00 0.00 C ATOM 93 CD1 ILE A 6 -17.315 3.516 0.096 1.00 0.00 C ATOM 0 H ILE A 6 -17.528 -1.366 0.726 1.00 0.00 H new ATOM 0 HA ILE A 6 -15.776 -0.016 -1.161 1.00 0.00 H new ATOM 0 HB ILE A 6 -17.926 0.960 -0.297 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -15.457 2.527 0.589 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -15.932 2.352 -1.089 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -17.958 1.811 2.031 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -17.782 0.040 2.000 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -16.367 1.069 2.324 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -16.829 4.462 -0.141 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -18.157 3.362 -0.579 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -17.675 3.540 1.125 1.00 0.00 H new ATOM 105 N LYS A 7 -14.914 -0.614 1.959 1.00 0.00 N ATOM 106 CA LYS A 7 -13.779 -0.630 2.876 1.00 0.00 C ATOM 107 C LYS A 7 -12.639 -1.465 2.301 1.00 0.00 C ATOM 108 O LYS A 7 -11.466 -1.130 2.470 1.00 0.00 O ATOM 109 CB LYS A 7 -14.206 -1.207 4.228 1.00 0.00 C ATOM 110 CG LYS A 7 -15.051 -0.177 4.982 1.00 0.00 C ATOM 111 CD LYS A 7 -15.707 -0.843 6.193 1.00 0.00 C ATOM 112 CE LYS A 7 -16.242 0.230 7.142 1.00 0.00 C ATOM 113 NZ LYS A 7 -17.165 -0.395 8.130 1.00 0.00 N ATOM 0 H LYS A 7 -15.762 -1.048 2.323 1.00 0.00 H new ATOM 0 HA LYS A 7 -13.432 0.394 3.013 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -14.778 -2.123 4.080 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -13.327 -1.472 4.816 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -14.426 0.655 5.306 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -15.815 0.236 4.323 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -16.519 -1.493 5.868 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.983 -1.473 6.711 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -15.416 0.718 7.659 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -16.765 1.002 6.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -17.529 0.335 8.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -17.960 -0.841 7.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -16.652 -1.116 8.677 1.00 0.00 H new ATOM 127 N ALA A 8 -12.989 -2.553 1.624 1.00 0.00 N ATOM 128 CA ALA A 8 -11.986 -3.428 1.031 1.00 0.00 C ATOM 129 C ALA A 8 -11.240 -2.710 -0.083 1.00 0.00 C ATOM 130 O ALA A 8 -10.061 -2.966 -0.328 1.00 0.00 O ATOM 131 CB ALA A 8 -12.654 -4.685 0.471 1.00 0.00 C ATOM 0 H ALA A 8 -13.954 -2.848 1.473 1.00 0.00 H new ATOM 0 HA ALA A 8 -11.274 -3.709 1.807 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -11.897 -5.333 0.030 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -13.162 -5.216 1.276 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -13.379 -4.402 -0.292 1.00 0.00 H new ATOM 137 N ALA A 9 -11.942 -1.811 -0.751 1.00 0.00 N ATOM 138 CA ALA A 9 -11.353 -1.048 -1.846 1.00 0.00 C ATOM 139 C ALA A 9 -10.155 -0.241 -1.354 1.00 0.00 C ATOM 140 O ALA A 9 -9.185 -0.047 -2.086 1.00 0.00 O ATOM 141 CB ALA A 9 -12.397 -0.104 -2.445 1.00 0.00 C ATOM 0 H ALA A 9 -12.919 -1.589 -0.558 1.00 0.00 H new ATOM 0 HA ALA A 9 -11.015 -1.747 -2.611 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.949 0.462 -3.262 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.238 -0.685 -2.824 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.749 0.584 -1.676 1.00 0.00 H new ATOM 147 N GLY A 10 -10.230 0.228 -0.113 1.00 0.00 N ATOM 148 CA GLY A 10 -9.143 1.013 0.463 1.00 0.00 C ATOM 149 C GLY A 10 -7.818 0.270 0.361 1.00 0.00 C ATOM 150 O GLY A 10 -6.890 0.728 -0.303 1.00 0.00 O ATOM 0 H GLY A 10 -11.025 0.080 0.509 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.068 1.970 -0.053 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.362 1.231 1.508 1.00 0.00 H new ATOM 154 N LYS A 11 -7.734 -0.883 1.020 1.00 0.00 N ATOM 155 CA LYS A 11 -6.510 -1.674 0.983 1.00 0.00 C ATOM 156 C LYS A 11 -5.984 -1.748 -0.445 1.00 0.00 C ATOM 157 O LYS A 11 -4.774 -1.724 -0.676 1.00 0.00 O ATOM 158 CB LYS A 11 -6.782 -3.089 1.512 1.00 0.00 C ATOM 159 CG LYS A 11 -6.647 -3.105 3.038 1.00 0.00 C ATOM 160 CD LYS A 11 -7.611 -2.086 3.650 1.00 0.00 C ATOM 161 CE LYS A 11 -7.619 -2.240 5.172 1.00 0.00 C ATOM 162 NZ LYS A 11 -8.235 -1.034 5.791 1.00 0.00 N ATOM 0 H LYS A 11 -8.488 -1.285 1.578 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.761 -1.197 1.615 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.783 -3.410 1.223 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.080 -3.795 1.068 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.864 -4.102 3.422 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.622 -2.869 3.325 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.309 -1.075 3.378 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.615 -2.236 3.254 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.178 -3.132 5.455 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.601 -2.371 5.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.240 -1.139 6.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.684 -0.191 5.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.211 -0.929 5.449 1.00 0.00 H new ATOM 176 N GLU A 12 -6.904 -1.827 -1.400 1.00 0.00 N ATOM 177 CA GLU A 12 -6.530 -1.891 -2.804 1.00 0.00 C ATOM 178 C GLU A 12 -6.156 -0.504 -3.312 1.00 0.00 C ATOM 179 O GLU A 12 -5.380 -0.366 -4.257 1.00 0.00 O ATOM 180 CB GLU A 12 -7.690 -2.449 -3.631 1.00 0.00 C ATOM 181 CG GLU A 12 -8.011 -3.872 -3.166 1.00 0.00 C ATOM 182 CD GLU A 12 -9.155 -4.446 -3.995 1.00 0.00 C ATOM 183 OE1 GLU A 12 -9.430 -3.898 -5.050 1.00 0.00 O ATOM 184 OE2 GLU A 12 -9.739 -5.426 -3.563 1.00 0.00 O ATOM 0 H GLU A 12 -7.909 -1.848 -1.227 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.668 -2.551 -2.906 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.568 -1.812 -3.521 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.428 -2.451 -4.689 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.128 -4.503 -3.264 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.283 -3.866 -2.111 1.00 0.00 H new ATOM 191 N ALA A 13 -6.710 0.525 -2.674 1.00 0.00 N ATOM 192 CA ALA A 13 -6.421 1.899 -3.069 1.00 0.00 C ATOM 193 C ALA A 13 -5.133 2.379 -2.408 1.00 0.00 C ATOM 194 O ALA A 13 -4.495 3.320 -2.877 1.00 0.00 O ATOM 195 CB ALA A 13 -7.577 2.814 -2.666 1.00 0.00 C ATOM 0 H ALA A 13 -7.355 0.434 -1.889 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.298 1.931 -4.152 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.352 3.838 -2.965 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.491 2.484 -3.160 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.713 2.773 -1.585 1.00 0.00 H new ATOM 201 N ALA A 14 -4.757 1.720 -1.314 1.00 0.00 N ATOM 202 CA ALA A 14 -3.542 2.082 -0.592 1.00 0.00 C ATOM 203 C ALA A 14 -2.356 1.266 -1.097 1.00 0.00 C ATOM 204 O ALA A 14 -1.203 1.583 -0.804 1.00 0.00 O ATOM 205 CB ALA A 14 -3.732 1.833 0.905 1.00 0.00 C ATOM 0 H ALA A 14 -5.273 0.938 -0.911 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.341 3.140 -0.763 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.821 2.105 1.438 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.561 2.437 1.272 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.949 0.778 1.074 1.00 0.00 H new ATOM 211 N LYS A 15 -2.645 0.212 -1.856 1.00 0.00 N ATOM 212 CA LYS A 15 -1.590 -0.641 -2.390 1.00 0.00 C ATOM 213 C LYS A 15 -0.503 0.204 -3.049 1.00 0.00 C ATOM 214 O LYS A 15 0.667 -0.174 -3.055 1.00 0.00 O ATOM 215 CB LYS A 15 -2.174 -1.639 -3.400 1.00 0.00 C ATOM 216 CG LYS A 15 -2.427 -0.949 -4.747 1.00 0.00 C ATOM 217 CD LYS A 15 -3.143 -1.922 -5.689 1.00 0.00 C ATOM 218 CE LYS A 15 -3.042 -1.411 -7.127 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.839 -2.294 -8.024 1.00 0.00 N ATOM 0 H LYS A 15 -3.591 -0.069 -2.112 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.144 -1.198 -1.566 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.487 -2.474 -3.535 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.106 -2.053 -3.015 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.032 -0.054 -4.602 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.483 -0.628 -5.187 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.696 -2.913 -5.612 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.189 -2.021 -5.400 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.409 -0.387 -7.187 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.000 -1.395 -7.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.771 -1.947 -9.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.469 -3.265 -7.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.834 -2.287 -7.723 1.00 0.00 H new ATOM 233 N ALA A 16 -0.896 1.354 -3.589 1.00 0.00 N ATOM 234 CA ALA A 16 0.059 2.245 -4.233 1.00 0.00 C ATOM 235 C ALA A 16 1.159 2.602 -3.250 1.00 0.00 C ATOM 236 O ALA A 16 2.330 2.287 -3.458 1.00 0.00 O ATOM 237 CB ALA A 16 -0.647 3.521 -4.692 1.00 0.00 C ATOM 0 H ALA A 16 -1.860 1.687 -3.593 1.00 0.00 H new ATOM 0 HA ALA A 16 0.490 1.743 -5.099 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.074 4.183 -5.173 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.435 3.266 -5.401 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.084 4.025 -3.830 1.00 0.00 H new ATOM 243 N ALA A 17 0.759 3.249 -2.167 1.00 0.00 N ATOM 244 CA ALA A 17 1.702 3.638 -1.126 1.00 0.00 C ATOM 245 C ALA A 17 2.560 2.448 -0.740 1.00 0.00 C ATOM 246 O ALA A 17 3.788 2.504 -0.774 1.00 0.00 O ATOM 247 CB ALA A 17 0.939 4.123 0.104 1.00 0.00 C ATOM 0 H ALA A 17 -0.208 3.516 -1.984 1.00 0.00 H new ATOM 0 HA ALA A 17 2.337 4.439 -1.504 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.647 4.413 0.880 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.323 4.981 -0.165 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.301 3.321 0.476 1.00 0.00 H new ATOM 253 N ALA A 18 1.881 1.375 -0.370 1.00 0.00 N ATOM 254 CA ALA A 18 2.539 0.135 0.037 1.00 0.00 C ATOM 255 C ALA A 18 3.882 -0.039 -0.675 1.00 0.00 C ATOM 256 O ALA A 18 4.911 -0.244 -0.028 1.00 0.00 O ATOM 257 CB ALA A 18 1.630 -1.055 -0.280 1.00 0.00 C ATOM 0 H ALA A 18 0.862 1.334 -0.342 1.00 0.00 H new ATOM 0 HA ALA A 18 2.727 0.183 1.110 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.121 -1.979 0.024 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.690 -0.949 0.261 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.431 -1.085 -1.351 1.00 0.00 H new ATOM 263 N LYS A 19 3.869 0.043 -2.002 1.00 0.00 N ATOM 264 CA LYS A 19 5.097 -0.106 -2.773 1.00 0.00 C ATOM 265 C LYS A 19 5.920 1.172 -2.702 1.00 0.00 C ATOM 266 O LYS A 19 6.975 1.215 -2.067 1.00 0.00 O ATOM 267 CB LYS A 19 4.786 -0.417 -4.244 1.00 0.00 C ATOM 268 CG LYS A 19 3.585 -1.372 -4.358 1.00 0.00 C ATOM 269 CD LYS A 19 2.537 -0.754 -5.288 1.00 0.00 C ATOM 270 CE LYS A 19 1.429 -1.771 -5.569 1.00 0.00 C ATOM 271 NZ LYS A 19 0.665 -1.350 -6.778 1.00 0.00 N ATOM 0 H LYS A 19 3.032 0.210 -2.560 1.00 0.00 H new ATOM 0 HA LYS A 19 5.662 -0.934 -2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.573 0.508 -4.779 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.659 -0.865 -4.718 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.909 -2.338 -4.746 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.154 -1.552 -3.373 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.114 0.141 -4.831 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.004 -0.444 -6.223 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.859 -2.761 -5.724 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.761 -1.844 -4.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.009 -2.097 -7.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.147 -0.472 -6.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.324 -1.187 -7.566 1.00 0.00 H new ATOM 285 N ALA A 20 5.427 2.214 -3.364 1.00 0.00 N ATOM 286 CA ALA A 20 6.116 3.500 -3.380 1.00 0.00 C ATOM 287 C ALA A 20 6.659 3.840 -1.994 1.00 0.00 C ATOM 288 O ALA A 20 7.557 4.671 -1.856 1.00 0.00 O ATOM 289 CB ALA A 20 5.157 4.601 -3.837 1.00 0.00 C ATOM 0 H ALA A 20 4.556 2.194 -3.895 1.00 0.00 H new ATOM 0 HA ALA A 20 6.951 3.432 -4.077 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.679 5.558 -3.846 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.796 4.375 -4.840 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.312 4.655 -3.151 1.00 0.00 H new ATOM 295 N ALA A 21 6.107 3.192 -0.973 1.00 0.00 N ATOM 296 CA ALA A 21 6.542 3.432 0.399 1.00 0.00 C ATOM 297 C ALA A 21 7.725 2.537 0.752 1.00 0.00 C ATOM 298 O ALA A 21 8.836 3.019 0.973 1.00 0.00 O ATOM 299 CB ALA A 21 5.388 3.160 1.366 1.00 0.00 C ATOM 0 H ALA A 21 5.363 2.501 -1.068 1.00 0.00 H new ATOM 0 HA ALA A 21 6.852 4.473 0.485 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.720 3.341 2.388 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.554 3.822 1.132 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.067 2.123 1.267 1.00 0.00 H new ATOM 305 N GLY A 22 7.477 1.232 0.804 1.00 0.00 N ATOM 306 CA GLY A 22 8.530 0.278 1.132 1.00 0.00 C ATOM 307 C GLY A 22 9.753 0.491 0.247 1.00 0.00 C ATOM 308 O GLY A 22 10.889 0.396 0.709 1.00 0.00 O ATOM 0 H GLY A 22 6.564 0.814 0.625 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.811 0.387 2.180 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.157 -0.739 1.006 1.00 0.00 H new ATOM 312 N LYS A 23 9.511 0.783 -1.025 1.00 0.00 N ATOM 313 CA LYS A 23 10.601 1.012 -1.965 1.00 0.00 C ATOM 314 C LYS A 23 11.632 1.963 -1.361 1.00 0.00 C ATOM 315 O LYS A 23 12.753 1.562 -1.048 1.00 0.00 O ATOM 316 CB LYS A 23 10.048 1.603 -3.266 1.00 0.00 C ATOM 317 CG LYS A 23 10.988 1.271 -4.430 1.00 0.00 C ATOM 318 CD LYS A 23 12.382 1.830 -4.138 1.00 0.00 C ATOM 319 CE LYS A 23 13.184 1.909 -5.439 1.00 0.00 C ATOM 320 NZ LYS A 23 14.598 2.265 -5.132 1.00 0.00 N ATOM 0 H LYS A 23 8.577 0.866 -1.427 1.00 0.00 H new ATOM 0 HA LYS A 23 11.086 0.060 -2.179 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.054 1.202 -3.464 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.943 2.684 -3.169 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.040 0.192 -4.572 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.601 1.696 -5.356 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.302 2.819 -3.688 1.00 0.00 H new ATOM 0 HD3 LYS A 23 12.897 1.193 -3.419 1.00 0.00 H new ATOM 0 HE2 LYS A 23 13.144 0.953 -5.962 1.00 0.00 H new ATOM 0 HE3 LYS A 23 12.747 2.654 -6.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 15.142 2.319 -6.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 14.627 3.187 -4.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 15.013 1.539 -4.514 1.00 0.00 H new ATOM 334 N ALA A 24 11.242 3.222 -1.201 1.00 0.00 N ATOM 335 CA ALA A 24 12.138 4.223 -0.634 1.00 0.00 C ATOM 336 C ALA A 24 12.605 3.800 0.755 1.00 0.00 C ATOM 337 O ALA A 24 13.652 4.242 1.228 1.00 0.00 O ATOM 338 CB ALA A 24 11.424 5.573 -0.546 1.00 0.00 C ATOM 0 H ALA A 24 10.318 3.573 -1.454 1.00 0.00 H new ATOM 0 HA ALA A 24 13.008 4.314 -1.284 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.100 6.315 -0.121 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.119 5.889 -1.544 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.544 5.478 0.090 1.00 0.00 H new ATOM 344 N ALA A 25 11.822 2.945 1.403 1.00 0.00 N ATOM 345 CA ALA A 25 12.168 2.470 2.739 1.00 0.00 C ATOM 346 C ALA A 25 13.373 1.534 2.678 1.00 0.00 C ATOM 347 O ALA A 25 14.234 1.559 3.557 1.00 0.00 O ATOM 348 CB ALA A 25 10.975 1.738 3.360 1.00 0.00 C ATOM 0 H ALA A 25 10.951 2.569 1.030 1.00 0.00 H new ATOM 0 HA ALA A 25 12.423 3.331 3.357 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.242 1.387 4.357 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.127 2.419 3.430 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.706 0.886 2.736 1.00 0.00 H new ATOM 354 N LEU A 26 13.424 0.712 1.636 1.00 0.00 N ATOM 355 CA LEU A 26 14.527 -0.228 1.470 1.00 0.00 C ATOM 356 C LEU A 26 15.859 0.515 1.425 1.00 0.00 C ATOM 357 O LEU A 26 16.897 -0.028 1.806 1.00 0.00 O ATOM 358 CB LEU A 26 14.344 -1.028 0.177 1.00 0.00 C ATOM 359 CG LEU A 26 15.296 -2.229 0.170 1.00 0.00 C ATOM 360 CD1 LEU A 26 14.554 -3.481 0.646 1.00 0.00 C ATOM 361 CD2 LEU A 26 15.824 -2.463 -1.249 1.00 0.00 C ATOM 0 H LEU A 26 12.720 0.677 0.898 1.00 0.00 H new ATOM 0 HA LEU A 26 14.530 -0.910 2.321 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.312 -1.370 0.093 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.540 -0.392 -0.686 1.00 0.00 H new ATOM 0 HG LEU A 26 16.131 -2.024 0.840 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.235 -4.332 0.639 1.00 0.00 H new ATOM 0 HD12 LEU A 26 14.183 -3.321 1.658 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.715 -3.682 -0.020 1.00 0.00 H new ATOM 0 HD21 LEU A 26 16.500 -3.318 -1.249 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.988 -2.661 -1.920 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.360 -1.576 -1.589 1.00 0.00 H new ATOM 373 N ASN A 27 15.822 1.757 0.955 1.00 0.00 N ATOM 374 CA ASN A 27 17.032 2.566 0.863 1.00 0.00 C ATOM 375 C ASN A 27 17.743 2.622 2.212 1.00 0.00 C ATOM 376 O ASN A 27 18.967 2.504 2.285 1.00 0.00 O ATOM 377 CB ASN A 27 16.679 3.984 0.411 1.00 0.00 C ATOM 378 CG ASN A 27 17.953 4.794 0.194 1.00 0.00 C ATOM 379 OD1 ASN A 27 18.501 4.810 -0.908 1.00 0.00 O ATOM 380 ND2 ASN A 27 18.460 5.472 1.187 1.00 0.00 N ATOM 0 H ASN A 27 14.974 2.223 0.634 1.00 0.00 H new ATOM 0 HA ASN A 27 17.698 2.107 0.132 1.00 0.00 H new ATOM 0 HB2 ASN A 27 16.100 3.947 -0.512 1.00 0.00 H new ATOM 0 HB3 ASN A 27 16.053 4.468 1.161 1.00 0.00 H new ATOM 0 HD21 ASN A 27 19.312 6.016 1.051 1.00 0.00 H new ATOM 0 HD22 ASN A 27 18.005 5.458 2.100 1.00 0.00 H new ATOM 387 N ALA A 28 16.969 2.805 3.275 1.00 0.00 N ATOM 388 CA ALA A 28 17.535 2.877 4.618 1.00 0.00 C ATOM 389 C ALA A 28 18.394 1.649 4.903 1.00 0.00 C ATOM 390 O ALA A 28 19.554 1.771 5.298 1.00 0.00 O ATOM 391 CB ALA A 28 16.413 2.968 5.653 1.00 0.00 C ATOM 0 H ALA A 28 15.955 2.906 3.235 1.00 0.00 H new ATOM 0 HA ALA A 28 18.161 3.767 4.682 1.00 0.00 H new ATOM 0 HB1 ALA A 28 16.844 3.021 6.653 1.00 0.00 H new ATOM 0 HB2 ALA A 28 15.817 3.862 5.466 1.00 0.00 H new ATOM 0 HB3 ALA A 28 15.777 2.086 5.579 1.00 0.00 H new ATOM 397 N VAL A 29 17.817 0.469 4.702 1.00 0.00 N ATOM 398 CA VAL A 29 18.541 -0.775 4.943 1.00 0.00 C ATOM 399 C VAL A 29 19.942 -0.705 4.346 1.00 0.00 C ATOM 400 O VAL A 29 20.932 -0.972 5.028 1.00 0.00 O ATOM 401 CB VAL A 29 17.779 -1.948 4.324 1.00 0.00 C ATOM 402 CG1 VAL A 29 18.389 -3.265 4.807 1.00 0.00 C ATOM 403 CG2 VAL A 29 16.310 -1.883 4.750 1.00 0.00 C ATOM 0 H VAL A 29 16.858 0.347 4.376 1.00 0.00 H new ATOM 0 HA VAL A 29 18.625 -0.922 6.020 1.00 0.00 H new ATOM 0 HB VAL A 29 17.847 -1.892 3.238 1.00 0.00 H new ATOM 0 HG11 VAL A 29 17.846 -4.101 4.366 1.00 0.00 H new ATOM 0 HG12 VAL A 29 19.436 -3.313 4.506 1.00 0.00 H new ATOM 0 HG13 VAL A 29 18.321 -3.321 5.893 1.00 0.00 H new ATOM 0 HG21 VAL A 29 15.766 -2.719 4.309 1.00 0.00 H new ATOM 0 HG22 VAL A 29 16.243 -1.939 5.837 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.873 -0.945 4.408 1.00 0.00 H new ATOM 413 N SER A 30 20.020 -0.344 3.069 1.00 0.00 N ATOM 414 CA SER A 30 21.307 -0.243 2.391 1.00 0.00 C ATOM 415 C SER A 30 22.197 0.787 3.080 1.00 0.00 C ATOM 416 O SER A 30 23.372 0.530 3.341 1.00 0.00 O ATOM 417 CB SER A 30 21.099 0.157 0.930 1.00 0.00 C ATOM 418 OG SER A 30 20.512 -0.929 0.225 1.00 0.00 O ATOM 0 H SER A 30 19.214 -0.118 2.487 1.00 0.00 H new ATOM 0 HA SER A 30 21.795 -1.216 2.435 1.00 0.00 H new ATOM 0 HB2 SER A 30 20.456 1.035 0.869 1.00 0.00 H new ATOM 0 HB3 SER A 30 22.052 0.428 0.476 1.00 0.00 H new ATOM 0 HG SER A 30 20.376 -0.675 -0.712 1.00 0.00 H new ATOM 424 N GLU A 31 21.628 1.953 3.373 1.00 0.00 N ATOM 425 CA GLU A 31 22.381 3.013 4.033 1.00 0.00 C ATOM 426 C GLU A 31 22.886 2.544 5.394 1.00 0.00 C ATOM 427 O GLU A 31 23.991 2.893 5.812 1.00 0.00 O ATOM 428 CB GLU A 31 21.497 4.249 4.213 1.00 0.00 C ATOM 429 CG GLU A 31 22.350 5.420 4.705 1.00 0.00 C ATOM 430 CD GLU A 31 21.518 6.698 4.727 1.00 0.00 C ATOM 431 OE1 GLU A 31 20.452 6.697 4.134 1.00 0.00 O ATOM 432 OE2 GLU A 31 21.960 7.659 5.336 1.00 0.00 O ATOM 0 H GLU A 31 20.657 2.186 3.166 1.00 0.00 H new ATOM 0 HA GLU A 31 23.237 3.267 3.408 1.00 0.00 H new ATOM 0 HB2 GLU A 31 21.017 4.506 3.269 1.00 0.00 H new ATOM 0 HB3 GLU A 31 20.702 4.039 4.928 1.00 0.00 H new ATOM 0 HG2 GLU A 31 22.732 5.208 5.703 1.00 0.00 H new ATOM 0 HG3 GLU A 31 23.214 5.550 4.054 1.00 0.00 H new ATOM 439 N ALA A 32 22.070 1.750 6.079 1.00 0.00 N ATOM 440 CA ALA A 32 22.443 1.238 7.393 1.00 0.00 C ATOM 441 C ALA A 32 23.806 0.554 7.337 1.00 0.00 C ATOM 442 O ALA A 32 24.696 0.856 8.131 1.00 0.00 O ATOM 443 CB ALA A 32 21.390 0.242 7.882 1.00 0.00 C ATOM 0 H ALA A 32 21.153 1.449 5.750 1.00 0.00 H new ATOM 0 HA ALA A 32 22.500 2.077 8.086 1.00 0.00 H new ATOM 0 HB1 ALA A 32 21.675 -0.136 8.864 1.00 0.00 H new ATOM 0 HB2 ALA A 32 20.423 0.740 7.952 1.00 0.00 H new ATOM 0 HB3 ALA A 32 21.321 -0.588 7.179 1.00 0.00 H new ATOM 449 N VAL A 33 23.960 -0.370 6.394 1.00 0.00 N ATOM 450 CA VAL A 33 25.219 -1.091 6.243 1.00 0.00 C ATOM 451 C VAL A 33 26.389 -0.116 6.155 1.00 0.00 C ATOM 452 O VAL A 33 27.283 -0.136 7.000 1.00 0.00 O ATOM 453 CB VAL A 33 25.177 -1.956 4.983 1.00 0.00 C ATOM 454 CG1 VAL A 33 26.465 -2.774 4.881 1.00 0.00 C ATOM 455 CG2 VAL A 33 23.977 -2.905 5.055 1.00 0.00 C ATOM 0 H VAL A 33 23.235 -0.636 5.728 1.00 0.00 H new ATOM 0 HA VAL A 33 25.358 -1.728 7.116 1.00 0.00 H new ATOM 0 HB VAL A 33 25.083 -1.315 4.107 1.00 0.00 H new ATOM 0 HG11 VAL A 33 26.434 -3.390 3.983 1.00 0.00 H new ATOM 0 HG12 VAL A 33 27.321 -2.101 4.830 1.00 0.00 H new ATOM 0 HG13 VAL A 33 26.559 -3.415 5.758 1.00 0.00 H new ATOM 0 HG21 VAL A 33 23.947 -3.522 4.157 1.00 0.00 H new ATOM 0 HG22 VAL A 33 24.072 -3.545 5.932 1.00 0.00 H new ATOM 0 HG23 VAL A 33 23.058 -2.324 5.127 1.00 0.00 H new HETATM 465 N NH2 A 34 26.436 0.742 5.173 1.00 0.00 N TER 468 NH2 A 34