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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -125:sc= -1.53 (180deg=-3.87!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 135:sc= -3.86! (180deg=-5.42!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 151:sc= -0.117 (180deg=-0.772) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 30 SER OG : rot 3:sc= -1.35! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -26.395 -3.117 -2.278 1.00 0.00 N ATOM 2 CA GLY A 1 -25.442 -2.918 -1.149 1.00 0.00 C ATOM 3 C GLY A 1 -24.382 -1.897 -1.548 1.00 0.00 C ATOM 4 O GLY A 1 -23.382 -2.241 -2.177 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.117 -3.814 -2.004 1.00 0.00 H new ATOM 0 H2 GLY A 1 -26.855 -2.213 -2.507 1.00 0.00 H new ATOM 0 H3 GLY A 1 -25.878 -3.463 -3.111 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -25.978 -2.574 -0.264 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -24.969 -3.865 -0.888 1.00 0.00 H new ATOM 10 N LEU A 2 -24.609 -0.640 -1.179 1.00 0.00 N ATOM 11 CA LEU A 2 -23.665 0.423 -1.505 1.00 0.00 C ATOM 12 C LEU A 2 -22.428 0.328 -0.616 1.00 0.00 C ATOM 13 O LEU A 2 -21.524 -0.467 -0.878 1.00 0.00 O ATOM 14 CB LEU A 2 -24.331 1.790 -1.316 1.00 0.00 C ATOM 15 CG LEU A 2 -25.254 2.081 -2.501 1.00 0.00 C ATOM 16 CD1 LEU A 2 -26.374 1.038 -2.550 1.00 0.00 C ATOM 17 CD2 LEU A 2 -25.861 3.477 -2.341 1.00 0.00 C ATOM 0 H LEU A 2 -25.431 -0.334 -0.658 1.00 0.00 H new ATOM 0 HA LEU A 2 -23.361 0.310 -2.546 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -24.901 1.803 -0.387 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -23.571 2.567 -1.235 1.00 0.00 H new ATOM 0 HG LEU A 2 -24.680 2.037 -3.427 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -27.030 1.248 -3.395 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -25.941 0.044 -2.665 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -26.950 1.078 -1.625 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -26.519 3.686 -3.184 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -26.433 3.521 -1.414 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -25.063 4.219 -2.310 1.00 0.00 H new ATOM 29 N TRP A 3 -22.394 1.140 0.435 1.00 0.00 N ATOM 30 CA TRP A 3 -21.261 1.135 1.355 1.00 0.00 C ATOM 31 C TRP A 3 -20.919 -0.294 1.765 1.00 0.00 C ATOM 32 O TRP A 3 -21.710 -0.967 2.426 1.00 0.00 O ATOM 33 CB TRP A 3 -21.594 1.966 2.601 1.00 0.00 C ATOM 34 CG TRP A 3 -21.195 3.391 2.381 1.00 0.00 C ATOM 35 CD1 TRP A 3 -21.755 4.226 1.475 1.00 0.00 C ATOM 36 CD2 TRP A 3 -20.162 4.162 3.062 1.00 0.00 C ATOM 37 NE1 TRP A 3 -21.133 5.459 1.558 1.00 0.00 N ATOM 38 CE2 TRP A 3 -20.144 5.469 2.522 1.00 0.00 C ATOM 39 CE3 TRP A 3 -19.249 3.854 4.086 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -19.251 6.437 2.982 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -18.349 4.826 4.552 1.00 0.00 C ATOM 42 CH2 TRP A 3 -18.350 6.115 4.001 1.00 0.00 C ATOM 0 H TRP A 3 -23.131 1.805 0.670 1.00 0.00 H new ATOM 0 HA TRP A 3 -20.400 1.574 0.851 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -22.661 1.906 2.815 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -21.072 1.562 3.469 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -22.557 3.971 0.798 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -21.375 6.262 0.978 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -19.240 2.864 4.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -19.256 7.428 2.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -17.652 4.579 5.339 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -17.655 6.858 4.363 1.00 0.00 H new ATOM 53 N SER A 4 -19.735 -0.751 1.369 1.00 0.00 N ATOM 54 CA SER A 4 -19.297 -2.103 1.701 1.00 0.00 C ATOM 55 C SER A 4 -17.979 -2.426 1.003 1.00 0.00 C ATOM 56 O SER A 4 -17.195 -3.241 1.489 1.00 0.00 O ATOM 57 CB SER A 4 -20.361 -3.116 1.278 1.00 0.00 C ATOM 58 OG SER A 4 -19.747 -4.381 1.071 1.00 0.00 O ATOM 0 H SER A 4 -19.066 -0.210 0.822 1.00 0.00 H new ATOM 0 HA SER A 4 -19.149 -2.161 2.779 1.00 0.00 H new ATOM 0 HB2 SER A 4 -21.131 -3.194 2.045 1.00 0.00 H new ATOM 0 HB3 SER A 4 -20.854 -2.784 0.364 1.00 0.00 H new ATOM 0 HG SER A 4 -20.426 -5.034 0.801 1.00 0.00 H new ATOM 64 N LYS A 5 -17.745 -1.784 -0.139 1.00 0.00 N ATOM 65 CA LYS A 5 -16.517 -2.010 -0.900 1.00 0.00 C ATOM 66 C LYS A 5 -15.768 -0.698 -1.111 1.00 0.00 C ATOM 67 O LYS A 5 -14.718 -0.669 -1.754 1.00 0.00 O ATOM 68 CB LYS A 5 -16.851 -2.629 -2.258 1.00 0.00 C ATOM 69 CG LYS A 5 -17.413 -4.038 -2.055 1.00 0.00 C ATOM 70 CD LYS A 5 -17.909 -4.589 -3.394 1.00 0.00 C ATOM 71 CE LYS A 5 -16.737 -4.704 -4.375 1.00 0.00 C ATOM 72 NZ LYS A 5 -16.543 -3.400 -5.071 1.00 0.00 N ATOM 0 H LYS A 5 -18.384 -1.107 -0.556 1.00 0.00 H new ATOM 0 HA LYS A 5 -15.883 -2.692 -0.334 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -17.578 -2.009 -2.783 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -15.957 -2.669 -2.881 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.644 -4.692 -1.643 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -18.230 -4.014 -1.334 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -18.369 -5.566 -3.247 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -18.676 -3.933 -3.805 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -15.828 -4.983 -3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -16.934 -5.491 -5.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -16.574 -3.548 -6.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -17.299 -2.742 -4.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -15.620 -2.999 -4.807 1.00 0.00 H new ATOM 86 N ILE A 6 -16.313 0.385 -0.567 1.00 0.00 N ATOM 87 CA ILE A 6 -15.683 1.693 -0.705 1.00 0.00 C ATOM 88 C ILE A 6 -14.408 1.764 0.130 1.00 0.00 C ATOM 89 O ILE A 6 -13.489 2.520 -0.189 1.00 0.00 O ATOM 90 CB ILE A 6 -16.653 2.789 -0.259 1.00 0.00 C ATOM 91 CG1 ILE A 6 -17.848 2.828 -1.215 1.00 0.00 C ATOM 92 CG2 ILE A 6 -15.939 4.143 -0.282 1.00 0.00 C ATOM 93 CD1 ILE A 6 -18.932 3.745 -0.643 1.00 0.00 C ATOM 0 H ILE A 6 -17.181 0.384 -0.031 1.00 0.00 H new ATOM 0 HA ILE A 6 -15.424 1.844 -1.753 1.00 0.00 H new ATOM 0 HB ILE A 6 -17.000 2.579 0.753 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -17.532 3.188 -2.194 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -18.245 1.823 -1.358 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -16.630 4.924 0.036 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -15.086 4.116 0.395 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -15.593 4.355 -1.294 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -19.782 3.772 -1.324 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -19.256 3.365 0.326 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -18.531 4.751 -0.523 1.00 0.00 H new ATOM 105 N LYS A 7 -14.358 0.973 1.196 1.00 0.00 N ATOM 106 CA LYS A 7 -13.187 0.957 2.067 1.00 0.00 C ATOM 107 C LYS A 7 -12.047 0.179 1.418 1.00 0.00 C ATOM 108 O LYS A 7 -10.897 0.618 1.435 1.00 0.00 O ATOM 109 CB LYS A 7 -13.543 0.321 3.413 1.00 0.00 C ATOM 110 CG LYS A 7 -14.798 0.992 3.980 1.00 0.00 C ATOM 111 CD LYS A 7 -15.199 0.317 5.297 1.00 0.00 C ATOM 112 CE LYS A 7 -14.375 0.897 6.451 1.00 0.00 C ATOM 113 NZ LYS A 7 -14.864 0.335 7.742 1.00 0.00 N ATOM 0 H LYS A 7 -15.107 0.340 1.477 1.00 0.00 H new ATOM 0 HA LYS A 7 -12.864 1.985 2.228 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -13.714 -0.748 3.288 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -12.712 0.431 4.110 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -14.610 2.053 4.147 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -15.615 0.922 3.262 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -16.262 0.469 5.485 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -15.038 -0.759 5.228 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.320 0.659 6.315 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -14.458 1.984 6.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.305 0.728 8.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.865 0.584 7.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -14.763 -0.700 7.730 1.00 0.00 H new ATOM 127 N ALA A 8 -12.373 -0.977 0.847 1.00 0.00 N ATOM 128 CA ALA A 8 -11.366 -1.805 0.197 1.00 0.00 C ATOM 129 C ALA A 8 -10.841 -1.118 -1.055 1.00 0.00 C ATOM 130 O ALA A 8 -9.685 -1.294 -1.442 1.00 0.00 O ATOM 131 CB ALA A 8 -11.965 -3.160 -0.179 1.00 0.00 C ATOM 0 H ALA A 8 -13.319 -1.358 0.822 1.00 0.00 H new ATOM 0 HA ALA A 8 -10.541 -1.954 0.893 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -11.205 -3.772 -0.664 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -12.317 -3.665 0.721 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -12.801 -3.011 -0.862 1.00 0.00 H new ATOM 137 N ALA A 9 -11.703 -0.335 -1.679 1.00 0.00 N ATOM 138 CA ALA A 9 -11.338 0.388 -2.892 1.00 0.00 C ATOM 139 C ALA A 9 -10.011 1.114 -2.705 1.00 0.00 C ATOM 140 O ALA A 9 -9.149 1.088 -3.584 1.00 0.00 O ATOM 141 CB ALA A 9 -12.430 1.398 -3.245 1.00 0.00 C ATOM 0 H ALA A 9 -12.662 -0.181 -1.368 1.00 0.00 H new ATOM 0 HA ALA A 9 -11.233 -0.332 -3.704 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.150 1.934 -4.152 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.371 0.874 -3.409 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.548 2.107 -2.426 1.00 0.00 H new ATOM 147 N GLY A 10 -9.851 1.763 -1.557 1.00 0.00 N ATOM 148 CA GLY A 10 -8.623 2.492 -1.270 1.00 0.00 C ATOM 149 C GLY A 10 -7.443 1.536 -1.154 1.00 0.00 C ATOM 150 O GLY A 10 -6.461 1.657 -1.885 1.00 0.00 O ATOM 0 H GLY A 10 -10.551 1.799 -0.816 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.432 3.218 -2.060 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.736 3.053 -0.342 1.00 0.00 H new ATOM 154 N LYS A 11 -7.546 0.582 -0.235 1.00 0.00 N ATOM 155 CA LYS A 11 -6.478 -0.391 -0.046 1.00 0.00 C ATOM 156 C LYS A 11 -6.041 -0.945 -1.399 1.00 0.00 C ATOM 157 O LYS A 11 -4.892 -1.349 -1.578 1.00 0.00 O ATOM 158 CB LYS A 11 -6.962 -1.532 0.863 1.00 0.00 C ATOM 159 CG LYS A 11 -5.846 -1.929 1.837 1.00 0.00 C ATOM 160 CD LYS A 11 -6.218 -3.236 2.543 1.00 0.00 C ATOM 161 CE LYS A 11 -7.614 -3.114 3.161 1.00 0.00 C ATOM 162 NZ LYS A 11 -8.643 -3.360 2.111 1.00 0.00 N ATOM 0 H LYS A 11 -8.348 0.462 0.384 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.627 0.098 0.429 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.846 -1.217 1.417 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.253 -2.392 0.259 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.906 -2.050 1.298 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.693 -1.138 2.572 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.196 -4.062 1.833 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.486 -3.462 3.318 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.728 -3.832 3.973 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.748 -2.122 3.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.376 -3.995 2.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.077 -2.457 1.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.195 -3.800 1.282 1.00 0.00 H new ATOM 176 N GLU A 12 -6.972 -0.947 -2.349 1.00 0.00 N ATOM 177 CA GLU A 12 -6.687 -1.437 -3.689 1.00 0.00 C ATOM 178 C GLU A 12 -6.020 -0.344 -4.517 1.00 0.00 C ATOM 179 O GLU A 12 -5.263 -0.628 -5.445 1.00 0.00 O ATOM 180 CB GLU A 12 -7.983 -1.879 -4.371 1.00 0.00 C ATOM 181 CG GLU A 12 -8.454 -3.204 -3.769 1.00 0.00 C ATOM 182 CD GLU A 12 -9.829 -3.565 -4.320 1.00 0.00 C ATOM 183 OE1 GLU A 12 -9.885 -4.099 -5.417 1.00 0.00 O ATOM 184 OE2 GLU A 12 -10.806 -3.303 -3.639 1.00 0.00 O ATOM 0 H GLU A 12 -7.927 -0.615 -2.214 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.012 -2.289 -3.613 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.751 -1.116 -4.243 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.821 -1.992 -5.443 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.740 -3.994 -4.003 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.497 -3.125 -2.683 1.00 0.00 H new ATOM 191 N ALA A 13 -6.306 0.909 -4.171 1.00 0.00 N ATOM 192 CA ALA A 13 -5.725 2.041 -4.887 1.00 0.00 C ATOM 193 C ALA A 13 -4.365 2.399 -4.297 1.00 0.00 C ATOM 194 O ALA A 13 -3.506 2.952 -4.981 1.00 0.00 O ATOM 195 CB ALA A 13 -6.657 3.250 -4.798 1.00 0.00 C ATOM 0 H ALA A 13 -6.931 1.164 -3.406 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.596 1.762 -5.933 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.216 4.090 -5.335 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.620 3.000 -5.243 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.800 3.523 -3.752 1.00 0.00 H new ATOM 201 N ALA A 14 -4.178 2.073 -3.021 1.00 0.00 N ATOM 202 CA ALA A 14 -2.918 2.359 -2.344 1.00 0.00 C ATOM 203 C ALA A 14 -1.945 1.197 -2.522 1.00 0.00 C ATOM 204 O ALA A 14 -0.742 1.343 -2.303 1.00 0.00 O ATOM 205 CB ALA A 14 -3.166 2.592 -0.854 1.00 0.00 C ATOM 0 H ALA A 14 -4.878 1.614 -2.439 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.485 3.257 -2.784 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.220 2.805 -0.357 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.842 3.438 -0.725 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.614 1.700 -0.416 1.00 0.00 H new ATOM 211 N LYS A 15 -2.475 0.045 -2.921 1.00 0.00 N ATOM 212 CA LYS A 15 -1.644 -1.137 -3.126 1.00 0.00 C ATOM 213 C LYS A 15 -0.375 -0.772 -3.887 1.00 0.00 C ATOM 214 O LYS A 15 0.701 -1.295 -3.599 1.00 0.00 O ATOM 215 CB LYS A 15 -2.429 -2.201 -3.900 1.00 0.00 C ATOM 216 CG LYS A 15 -2.598 -1.761 -5.358 1.00 0.00 C ATOM 217 CD LYS A 15 -3.634 -2.653 -6.056 1.00 0.00 C ATOM 218 CE LYS A 15 -2.987 -3.983 -6.449 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.968 -4.805 -7.212 1.00 0.00 N ATOM 0 H LYS A 15 -3.468 -0.095 -3.108 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.363 -1.537 -2.152 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.905 -3.156 -3.857 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.406 -2.352 -3.440 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.916 -0.719 -5.398 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.642 -1.823 -5.879 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.481 -2.831 -5.393 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.023 -2.151 -6.942 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.098 -3.803 -7.054 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.662 -4.519 -5.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.529 -5.709 -7.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.803 -4.987 -6.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.257 -4.293 -8.070 1.00 0.00 H new ATOM 233 N ALA A 16 -0.502 0.139 -4.848 1.00 0.00 N ATOM 234 CA ALA A 16 0.649 0.573 -5.628 1.00 0.00 C ATOM 235 C ALA A 16 1.714 1.116 -4.694 1.00 0.00 C ATOM 236 O ALA A 16 2.821 0.585 -4.608 1.00 0.00 O ATOM 237 CB ALA A 16 0.228 1.666 -6.612 1.00 0.00 C ATOM 0 H ALA A 16 -1.383 0.586 -5.102 1.00 0.00 H new ATOM 0 HA ALA A 16 1.047 -0.275 -6.184 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.093 1.986 -7.192 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.536 1.275 -7.285 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.174 2.516 -6.061 1.00 0.00 H new ATOM 243 N ALA A 17 1.354 2.171 -3.981 1.00 0.00 N ATOM 244 CA ALA A 17 2.264 2.786 -3.027 1.00 0.00 C ATOM 245 C ALA A 17 2.860 1.718 -2.129 1.00 0.00 C ATOM 246 O ALA A 17 4.077 1.596 -1.997 1.00 0.00 O ATOM 247 CB ALA A 17 1.505 3.792 -2.166 1.00 0.00 C ATOM 0 H ALA A 17 0.440 2.619 -4.044 1.00 0.00 H new ATOM 0 HA ALA A 17 3.059 3.295 -3.572 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.190 4.250 -1.453 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.074 4.564 -2.803 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.708 3.281 -1.626 1.00 0.00 H new ATOM 253 N ALA A 18 1.970 0.956 -1.516 1.00 0.00 N ATOM 254 CA ALA A 18 2.358 -0.124 -0.611 1.00 0.00 C ATOM 255 C ALA A 18 3.708 -0.722 -1.008 1.00 0.00 C ATOM 256 O ALA A 18 4.633 -0.771 -0.197 1.00 0.00 O ATOM 257 CB ALA A 18 1.285 -1.217 -0.626 1.00 0.00 C ATOM 0 H ALA A 18 0.962 1.064 -1.628 1.00 0.00 H new ATOM 0 HA ALA A 18 2.452 0.289 0.393 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.576 -2.022 0.049 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.333 -0.797 -0.301 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.181 -1.611 -1.637 1.00 0.00 H new ATOM 263 N LYS A 19 3.818 -1.172 -2.255 1.00 0.00 N ATOM 264 CA LYS A 19 5.066 -1.756 -2.731 1.00 0.00 C ATOM 265 C LYS A 19 6.105 -0.663 -2.943 1.00 0.00 C ATOM 266 O LYS A 19 7.097 -0.582 -2.220 1.00 0.00 O ATOM 267 CB LYS A 19 4.848 -2.504 -4.053 1.00 0.00 C ATOM 268 CG LYS A 19 3.518 -3.276 -4.026 1.00 0.00 C ATOM 269 CD LYS A 19 2.605 -2.749 -5.136 1.00 0.00 C ATOM 270 CE LYS A 19 1.254 -3.466 -5.078 1.00 0.00 C ATOM 271 NZ LYS A 19 1.379 -4.809 -5.715 1.00 0.00 N ATOM 0 H LYS A 19 3.068 -1.144 -2.946 1.00 0.00 H new ATOM 0 HA LYS A 19 5.419 -2.461 -1.978 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.847 -1.796 -4.882 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.673 -3.196 -4.226 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.700 -4.342 -4.164 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.035 -3.158 -3.056 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.462 -1.674 -5.023 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.070 -2.908 -6.109 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.930 -3.571 -4.043 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.495 -2.877 -5.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.462 -5.298 -5.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.670 -4.697 -6.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.092 -5.370 -5.206 1.00 0.00 H new ATOM 285 N ALA A 20 5.862 0.175 -3.945 1.00 0.00 N ATOM 286 CA ALA A 20 6.777 1.267 -4.255 1.00 0.00 C ATOM 287 C ALA A 20 7.223 1.975 -2.980 1.00 0.00 C ATOM 288 O ALA A 20 8.221 2.695 -2.973 1.00 0.00 O ATOM 289 CB ALA A 20 6.092 2.272 -5.185 1.00 0.00 C ATOM 0 H ALA A 20 5.045 0.120 -4.553 1.00 0.00 H new ATOM 0 HA ALA A 20 7.654 0.850 -4.750 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.781 3.085 -5.413 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.802 1.773 -6.109 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.205 2.674 -4.696 1.00 0.00 H new ATOM 295 N ALA A 21 6.476 1.763 -1.900 1.00 0.00 N ATOM 296 CA ALA A 21 6.801 2.383 -0.618 1.00 0.00 C ATOM 297 C ALA A 21 7.741 1.490 0.184 1.00 0.00 C ATOM 298 O ALA A 21 8.899 1.838 0.414 1.00 0.00 O ATOM 299 CB ALA A 21 5.521 2.627 0.183 1.00 0.00 C ATOM 0 H ALA A 21 5.646 1.170 -1.886 1.00 0.00 H new ATOM 0 HA ALA A 21 7.296 3.335 -0.810 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.772 3.089 1.138 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.861 3.288 -0.378 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.017 1.677 0.361 1.00 0.00 H new ATOM 305 N GLY A 22 7.236 0.334 0.605 1.00 0.00 N ATOM 306 CA GLY A 22 8.041 -0.604 1.379 1.00 0.00 C ATOM 307 C GLY A 22 9.400 -0.812 0.723 1.00 0.00 C ATOM 308 O GLY A 22 10.413 -0.972 1.404 1.00 0.00 O ATOM 0 H GLY A 22 6.280 0.026 0.425 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.174 -0.227 2.393 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.520 -1.558 1.460 1.00 0.00 H new ATOM 312 N LYS A 23 9.413 -0.804 -0.605 1.00 0.00 N ATOM 313 CA LYS A 23 10.654 -0.986 -1.347 1.00 0.00 C ATOM 314 C LYS A 23 11.683 0.055 -0.919 1.00 0.00 C ATOM 315 O LYS A 23 12.686 -0.272 -0.285 1.00 0.00 O ATOM 316 CB LYS A 23 10.379 -0.860 -2.851 1.00 0.00 C ATOM 317 CG LYS A 23 11.438 -1.635 -3.640 1.00 0.00 C ATOM 318 CD LYS A 23 12.828 -1.097 -3.299 1.00 0.00 C ATOM 319 CE LYS A 23 13.825 -1.536 -4.375 1.00 0.00 C ATOM 320 NZ LYS A 23 13.503 -0.849 -5.658 1.00 0.00 N ATOM 0 H LYS A 23 8.585 -0.674 -1.186 1.00 0.00 H new ATOM 0 HA LYS A 23 11.051 -1.979 -1.134 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.386 -1.246 -3.082 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.389 0.190 -3.145 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.379 -2.697 -3.401 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.252 -1.538 -4.710 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.802 -0.009 -3.234 1.00 0.00 H new ATOM 0 HD3 LYS A 23 13.143 -1.467 -2.323 1.00 0.00 H new ATOM 0 HE2 LYS A 23 14.842 -1.294 -4.065 1.00 0.00 H new ATOM 0 HE3 LYS A 23 13.781 -2.617 -4.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 14.373 -0.730 -6.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 12.822 -1.421 -6.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 13.090 0.084 -5.458 1.00 0.00 H new ATOM 334 N ALA A 24 11.426 1.309 -1.272 1.00 0.00 N ATOM 335 CA ALA A 24 12.335 2.394 -0.921 1.00 0.00 C ATOM 336 C ALA A 24 12.473 2.512 0.594 1.00 0.00 C ATOM 337 O ALA A 24 13.420 3.121 1.094 1.00 0.00 O ATOM 338 CB ALA A 24 11.817 3.714 -1.493 1.00 0.00 C ATOM 0 H ALA A 24 10.601 1.599 -1.798 1.00 0.00 H new ATOM 0 HA ALA A 24 13.314 2.173 -1.346 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.501 4.519 -1.227 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.750 3.639 -2.578 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.830 3.926 -1.082 1.00 0.00 H new ATOM 344 N ALA A 25 11.524 1.928 1.319 1.00 0.00 N ATOM 345 CA ALA A 25 11.551 1.977 2.777 1.00 0.00 C ATOM 346 C ALA A 25 12.720 1.162 3.322 1.00 0.00 C ATOM 347 O ALA A 25 13.439 1.610 4.216 1.00 0.00 O ATOM 348 CB ALA A 25 10.238 1.431 3.344 1.00 0.00 C ATOM 0 H ALA A 25 10.733 1.419 0.925 1.00 0.00 H new ATOM 0 HA ALA A 25 11.675 3.016 3.082 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.267 1.471 4.433 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.406 2.034 2.981 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.105 0.398 3.023 1.00 0.00 H new ATOM 354 N LEU A 26 12.902 -0.038 2.781 1.00 0.00 N ATOM 355 CA LEU A 26 13.987 -0.908 3.223 1.00 0.00 C ATOM 356 C LEU A 26 15.339 -0.333 2.815 1.00 0.00 C ATOM 357 O LEU A 26 16.350 -0.570 3.476 1.00 0.00 O ATOM 358 CB LEU A 26 13.818 -2.303 2.612 1.00 0.00 C ATOM 359 CG LEU A 26 14.722 -3.302 3.340 1.00 0.00 C ATOM 360 CD1 LEU A 26 13.913 -4.066 4.391 1.00 0.00 C ATOM 361 CD2 LEU A 26 15.308 -4.297 2.333 1.00 0.00 C ATOM 0 H LEU A 26 12.318 -0.428 2.042 1.00 0.00 H new ATOM 0 HA LEU A 26 13.950 -0.979 4.310 1.00 0.00 H new ATOM 0 HB2 LEU A 26 12.777 -2.619 2.687 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.068 -2.278 1.551 1.00 0.00 H new ATOM 0 HG LEU A 26 15.530 -2.758 3.829 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.562 -4.775 4.905 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.499 -3.363 5.114 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.101 -4.605 3.904 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.951 -5.006 2.854 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.498 -4.835 1.840 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.892 -3.758 1.587 1.00 0.00 H new ATOM 373 N ASN A 27 15.350 0.422 1.721 1.00 0.00 N ATOM 374 CA ASN A 27 16.586 1.024 1.234 1.00 0.00 C ATOM 375 C ASN A 27 17.298 1.771 2.358 1.00 0.00 C ATOM 376 O ASN A 27 18.526 1.757 2.445 1.00 0.00 O ATOM 377 CB ASN A 27 16.278 1.991 0.090 1.00 0.00 C ATOM 378 CG ASN A 27 17.578 2.515 -0.515 1.00 0.00 C ATOM 379 OD1 ASN A 27 18.503 1.742 -0.762 1.00 0.00 O ATOM 380 ND2 ASN A 27 17.701 3.788 -0.769 1.00 0.00 N ATOM 0 H ASN A 27 14.525 0.630 1.159 1.00 0.00 H new ATOM 0 HA ASN A 27 17.239 0.229 0.873 1.00 0.00 H new ATOM 0 HB2 ASN A 27 15.689 1.486 -0.675 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.677 2.823 0.458 1.00 0.00 H new ATOM 0 HD21 ASN A 27 18.566 4.146 -1.174 1.00 0.00 H new ATOM 0 HD22 ASN A 27 16.932 4.426 -0.563 1.00 0.00 H new ATOM 387 N ALA A 28 16.519 2.422 3.216 1.00 0.00 N ATOM 388 CA ALA A 28 17.087 3.172 4.331 1.00 0.00 C ATOM 389 C ALA A 28 18.039 2.299 5.141 1.00 0.00 C ATOM 390 O ALA A 28 19.031 2.785 5.683 1.00 0.00 O ATOM 391 CB ALA A 28 15.966 3.686 5.237 1.00 0.00 C ATOM 0 H ALA A 28 15.501 2.446 3.162 1.00 0.00 H new ATOM 0 HA ALA A 28 17.646 4.016 3.927 1.00 0.00 H new ATOM 0 HB1 ALA A 28 16.397 4.245 6.068 1.00 0.00 H new ATOM 0 HB2 ALA A 28 15.306 4.338 4.665 1.00 0.00 H new ATOM 0 HB3 ALA A 28 15.396 2.842 5.625 1.00 0.00 H new ATOM 397 N VAL A 29 17.728 1.009 5.223 1.00 0.00 N ATOM 398 CA VAL A 29 18.566 0.080 5.974 1.00 0.00 C ATOM 399 C VAL A 29 20.015 0.164 5.506 1.00 0.00 C ATOM 400 O VAL A 29 20.927 0.345 6.312 1.00 0.00 O ATOM 401 CB VAL A 29 18.052 -1.350 5.795 1.00 0.00 C ATOM 402 CG1 VAL A 29 18.958 -2.318 6.556 1.00 0.00 C ATOM 403 CG2 VAL A 29 16.627 -1.449 6.343 1.00 0.00 C ATOM 0 H VAL A 29 16.910 0.586 4.784 1.00 0.00 H new ATOM 0 HA VAL A 29 18.521 0.353 7.028 1.00 0.00 H new ATOM 0 HB VAL A 29 18.055 -1.608 4.736 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.591 -3.336 6.428 1.00 0.00 H new ATOM 0 HG12 VAL A 29 19.974 -2.247 6.168 1.00 0.00 H new ATOM 0 HG13 VAL A 29 18.956 -2.062 7.615 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.258 -2.467 6.217 1.00 0.00 H new ATOM 0 HG22 VAL A 29 16.626 -1.192 7.402 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.980 -0.759 5.801 1.00 0.00 H new ATOM 413 N SER A 30 20.220 0.032 4.199 1.00 0.00 N ATOM 414 CA SER A 30 21.563 0.095 3.637 1.00 0.00 C ATOM 415 C SER A 30 22.217 1.437 3.955 1.00 0.00 C ATOM 416 O SER A 30 23.361 1.490 4.406 1.00 0.00 O ATOM 417 CB SER A 30 21.505 -0.100 2.122 1.00 0.00 C ATOM 418 OG SER A 30 20.529 0.775 1.573 1.00 0.00 O ATOM 0 H SER A 30 19.479 -0.118 3.514 1.00 0.00 H new ATOM 0 HA SER A 30 22.160 -0.701 4.083 1.00 0.00 H new ATOM 0 HB2 SER A 30 22.481 0.102 1.680 1.00 0.00 H new ATOM 0 HB3 SER A 30 21.256 -1.135 1.886 1.00 0.00 H new ATOM 0 HG SER A 30 20.157 1.337 2.284 1.00 0.00 H new ATOM 424 N GLU A 31 21.483 2.519 3.716 1.00 0.00 N ATOM 425 CA GLU A 31 22.000 3.855 3.980 1.00 0.00 C ATOM 426 C GLU A 31 22.331 4.019 5.461 1.00 0.00 C ATOM 427 O GLU A 31 23.282 4.712 5.822 1.00 0.00 O ATOM 428 CB GLU A 31 20.963 4.905 3.563 1.00 0.00 C ATOM 429 CG GLU A 31 21.116 5.218 2.072 1.00 0.00 C ATOM 430 CD GLU A 31 21.080 3.928 1.259 1.00 0.00 C ATOM 431 OE1 GLU A 31 20.194 3.125 1.499 1.00 0.00 O ATOM 432 OE2 GLU A 31 21.940 3.762 0.409 1.00 0.00 O ATOM 0 H GLU A 31 20.534 2.497 3.342 1.00 0.00 H new ATOM 0 HA GLU A 31 22.912 3.995 3.401 1.00 0.00 H new ATOM 0 HB2 GLU A 31 19.957 4.537 3.766 1.00 0.00 H new ATOM 0 HB3 GLU A 31 21.095 5.814 4.151 1.00 0.00 H new ATOM 0 HG2 GLU A 31 20.316 5.883 1.748 1.00 0.00 H new ATOM 0 HG3 GLU A 31 22.056 5.741 1.897 1.00 0.00 H new ATOM 439 N ALA A 32 21.541 3.376 6.314 1.00 0.00 N ATOM 440 CA ALA A 32 21.759 3.460 7.754 1.00 0.00 C ATOM 441 C ALA A 32 23.170 3.002 8.112 1.00 0.00 C ATOM 442 O ALA A 32 23.750 3.462 9.096 1.00 0.00 O ATOM 443 CB ALA A 32 20.736 2.591 8.489 1.00 0.00 C ATOM 0 H ALA A 32 20.750 2.795 6.037 1.00 0.00 H new ATOM 0 HA ALA A 32 21.639 4.499 8.060 1.00 0.00 H new ATOM 0 HB1 ALA A 32 20.906 2.659 9.564 1.00 0.00 H new ATOM 0 HB2 ALA A 32 19.729 2.940 8.258 1.00 0.00 H new ATOM 0 HB3 ALA A 32 20.843 1.554 8.170 1.00 0.00 H new ATOM 449 N VAL A 33 23.715 2.095 7.310 1.00 0.00 N ATOM 450 CA VAL A 33 25.059 1.583 7.553 1.00 0.00 C ATOM 451 C VAL A 33 26.104 2.645 7.229 1.00 0.00 C ATOM 452 O VAL A 33 26.894 2.481 6.299 1.00 0.00 O ATOM 453 CB VAL A 33 25.309 0.341 6.697 1.00 0.00 C ATOM 454 CG1 VAL A 33 26.576 -0.366 7.179 1.00 0.00 C ATOM 455 CG2 VAL A 33 24.117 -0.612 6.821 1.00 0.00 C ATOM 0 H VAL A 33 23.251 1.701 6.491 1.00 0.00 H new ATOM 0 HA VAL A 33 25.140 1.319 8.607 1.00 0.00 H new ATOM 0 HB VAL A 33 25.432 0.638 5.655 1.00 0.00 H new ATOM 0 HG11 VAL A 33 26.753 -1.251 6.568 1.00 0.00 H new ATOM 0 HG12 VAL A 33 27.426 0.311 7.092 1.00 0.00 H new ATOM 0 HG13 VAL A 33 26.453 -0.663 8.221 1.00 0.00 H new ATOM 0 HG21 VAL A 33 24.294 -1.498 6.211 1.00 0.00 H new ATOM 0 HG22 VAL A 33 23.994 -0.908 7.863 1.00 0.00 H new ATOM 0 HG23 VAL A 33 23.213 -0.110 6.477 1.00 0.00 H new HETATM 465 N NH2 A 34 26.156 3.734 7.946 1.00 0.00 N TER 468 NH2 A 34