USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 232 hydrogens (0 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 1 ASP N :NH3+ 179:sc= 2.21 (180deg=1.2) USER MOD Set 1.2: A 4 SER OG : rot -85:sc= 2.16 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.4 X(o=-1.4,f=-1.5!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.429 K(o=-0.43,f=-0.96) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.463 23.891 2.458 1.00 0.00 N ATOM 2 CA ASP A 1 -5.688 24.637 1.208 1.00 0.00 C ATOM 3 C ASP A 1 -5.003 23.981 0.049 1.00 0.00 C ATOM 4 O ASP A 1 -4.218 23.097 0.295 1.00 0.00 O ATOM 5 CB ASP A 1 -5.219 26.093 1.290 1.00 0.00 C ATOM 6 CG ASP A 1 -3.686 26.155 1.249 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.012 25.276 1.828 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.137 27.045 0.570 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.936 24.380 3.244 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.851 22.931 2.364 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.442 23.834 2.650 1.00 0.00 H new ATOM 0 HA ASP A 1 -6.767 24.630 1.057 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.636 26.665 0.461 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -5.585 26.550 2.209 1.00 0.00 H new ATOM 15 N VAL A 2 -5.234 24.373 -1.205 1.00 0.00 N ATOM 16 CA VAL A 2 -4.690 23.620 -2.342 1.00 0.00 C ATOM 17 C VAL A 2 -3.174 23.385 -2.248 1.00 0.00 C ATOM 18 O VAL A 2 -2.687 22.376 -2.758 1.00 0.00 O ATOM 19 CB VAL A 2 -5.166 24.235 -3.668 1.00 0.00 C ATOM 20 CG1 VAL A 2 -4.494 23.598 -4.892 1.00 0.00 C ATOM 21 CG2 VAL A 2 -6.684 24.031 -3.789 1.00 0.00 C ATOM 0 H VAL A 2 -5.784 25.193 -1.459 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.097 22.610 -2.306 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.898 25.291 -3.653 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.868 24.071 -5.800 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.415 23.737 -4.828 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.721 22.532 -4.918 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.036 24.463 -4.726 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.910 22.965 -3.773 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.185 24.520 -2.954 1.00 0.00 H new ATOM 31 N ALA A 3 -2.419 24.248 -1.569 1.00 0.00 N ATOM 32 CA ALA A 3 -1.010 24.005 -1.324 1.00 0.00 C ATOM 33 C ALA A 3 -0.834 22.807 -0.380 1.00 0.00 C ATOM 34 O ALA A 3 -0.167 21.828 -0.732 1.00 0.00 O ATOM 35 CB ALA A 3 -0.332 25.260 -0.783 1.00 0.00 C ATOM 0 H ALA A 3 -2.768 25.124 -1.180 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.524 23.758 -2.268 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.724 25.056 -0.606 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.429 26.067 -1.509 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.806 25.555 0.153 1.00 0.00 H new ATOM 41 N SER A 4 -1.404 22.889 0.821 1.00 0.00 N ATOM 42 CA SER A 4 -1.307 21.836 1.828 1.00 0.00 C ATOM 43 C SER A 4 -2.117 20.589 1.444 1.00 0.00 C ATOM 44 O SER A 4 -1.600 19.486 1.570 1.00 0.00 O ATOM 45 CB SER A 4 -1.647 22.375 3.219 1.00 0.00 C ATOM 46 OG SER A 4 -2.832 23.144 3.244 1.00 0.00 O ATOM 0 H SER A 4 -1.950 23.695 1.124 1.00 0.00 H new ATOM 0 HA SER A 4 -0.270 21.504 1.867 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.750 21.539 3.910 1.00 0.00 H new ATOM 0 HB3 SER A 4 -0.818 22.985 3.578 1.00 0.00 H new ATOM 0 HG SER A 4 -2.628 24.068 2.990 1.00 0.00 H new ATOM 52 N ASP A 5 -3.345 20.717 0.935 1.00 0.00 N ATOM 53 CA ASP A 5 -4.154 19.620 0.413 1.00 0.00 C ATOM 54 C ASP A 5 -3.396 18.847 -0.661 1.00 0.00 C ATOM 55 O ASP A 5 -3.382 17.619 -0.619 1.00 0.00 O ATOM 56 CB ASP A 5 -5.482 20.139 -0.162 1.00 0.00 C ATOM 57 CG ASP A 5 -6.515 20.388 0.930 1.00 0.00 C ATOM 58 OD1 ASP A 5 -6.304 21.250 1.818 1.00 0.00 O ATOM 59 OD2 ASP A 5 -7.508 19.632 0.993 1.00 0.00 O ATOM 0 H ASP A 5 -3.817 21.619 0.874 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.370 18.949 1.244 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.303 21.064 -0.710 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.876 19.416 -0.876 1.00 0.00 H new ATOM 64 N ALA A 6 -2.741 19.525 -1.614 1.00 0.00 N ATOM 65 CA ALA A 6 -1.964 18.833 -2.638 1.00 0.00 C ATOM 66 C ALA A 6 -0.773 18.093 -2.017 1.00 0.00 C ATOM 67 O ALA A 6 -0.470 16.965 -2.416 1.00 0.00 O ATOM 68 CB ALA A 6 -1.467 19.806 -3.703 1.00 0.00 C ATOM 0 H ALA A 6 -2.736 20.542 -1.693 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.624 18.105 -3.110 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.892 19.262 -4.452 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.319 20.289 -4.180 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.835 20.562 -3.238 1.00 0.00 H new ATOM 74 N LYS A 7 -0.084 18.716 -1.055 1.00 0.00 N ATOM 75 CA LYS A 7 1.032 18.102 -0.336 1.00 0.00 C ATOM 76 C LYS A 7 0.560 16.816 0.326 1.00 0.00 C ATOM 77 O LYS A 7 1.089 15.737 0.064 1.00 0.00 O ATOM 78 CB LYS A 7 1.573 19.095 0.707 1.00 0.00 C ATOM 79 CG LYS A 7 2.768 18.574 1.511 1.00 0.00 C ATOM 80 CD LYS A 7 4.027 18.355 0.671 1.00 0.00 C ATOM 81 CE LYS A 7 5.070 17.685 1.562 1.00 0.00 C ATOM 82 NZ LYS A 7 6.299 17.359 0.821 1.00 0.00 N ATOM 0 H LYS A 7 -0.289 19.668 -0.753 1.00 0.00 H new ATOM 0 HA LYS A 7 1.837 17.857 -1.029 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.864 20.015 0.199 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.770 19.353 1.397 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.993 19.281 2.309 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.492 17.633 1.987 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.805 17.730 -0.194 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.403 19.305 0.290 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.313 18.345 2.395 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.651 16.774 1.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.981 16.906 1.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.072 16.709 0.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.714 18.231 0.435 1.00 0.00 H new ATOM 96 N ALA A 8 -0.452 16.959 1.173 1.00 0.00 N ATOM 97 CA ALA A 8 -1.097 15.884 1.907 1.00 0.00 C ATOM 98 C ALA A 8 -1.573 14.785 0.957 1.00 0.00 C ATOM 99 O ALA A 8 -1.455 13.613 1.295 1.00 0.00 O ATOM 100 CB ALA A 8 -2.266 16.449 2.723 1.00 0.00 C ATOM 0 H ALA A 8 -0.862 17.871 1.374 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.374 15.437 2.589 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.749 15.642 3.273 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.893 17.194 3.425 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.988 16.913 2.051 1.00 0.00 H new ATOM 106 N ALA A 9 -2.102 15.119 -0.222 1.00 0.00 N ATOM 107 CA ALA A 9 -2.518 14.156 -1.218 1.00 0.00 C ATOM 108 C ALA A 9 -1.335 13.314 -1.714 1.00 0.00 C ATOM 109 O ALA A 9 -1.458 12.096 -1.859 1.00 0.00 O ATOM 110 CB ALA A 9 -3.228 14.857 -2.382 1.00 0.00 C ATOM 0 H ALA A 9 -2.252 16.087 -0.507 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.226 13.473 -0.749 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.533 14.116 -3.121 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.108 15.381 -2.009 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.548 15.572 -2.845 1.00 0.00 H new ATOM 116 N ALA A 10 -0.195 13.943 -2.017 1.00 0.00 N ATOM 117 CA ALA A 10 1.000 13.234 -2.471 1.00 0.00 C ATOM 118 C ALA A 10 1.562 12.345 -1.362 1.00 0.00 C ATOM 119 O ALA A 10 1.969 11.212 -1.632 1.00 0.00 O ATOM 120 CB ALA A 10 2.065 14.228 -2.937 1.00 0.00 C ATOM 0 H ALA A 10 -0.077 14.954 -1.954 1.00 0.00 H new ATOM 0 HA ALA A 10 0.717 12.599 -3.311 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.948 13.684 -3.272 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.671 14.823 -3.761 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.335 14.886 -2.111 1.00 0.00 H new ATOM 126 N GLU A 11 1.580 12.853 -0.130 1.00 0.00 N ATOM 127 CA GLU A 11 1.982 12.144 1.068 1.00 0.00 C ATOM 128 C GLU A 11 1.098 10.921 1.322 1.00 0.00 C ATOM 129 O GLU A 11 1.615 9.843 1.620 1.00 0.00 O ATOM 130 CB GLU A 11 1.933 13.103 2.264 1.00 0.00 C ATOM 131 CG GLU A 11 3.176 13.997 2.364 1.00 0.00 C ATOM 132 CD GLU A 11 3.218 14.742 3.700 1.00 0.00 C ATOM 133 OE1 GLU A 11 3.097 14.097 4.769 1.00 0.00 O ATOM 134 OE2 GLU A 11 3.409 15.978 3.710 1.00 0.00 O ATOM 0 H GLU A 11 1.300 13.815 0.061 1.00 0.00 H new ATOM 0 HA GLU A 11 3.001 11.782 0.931 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.046 13.731 2.184 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.832 12.525 3.183 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.074 13.389 2.256 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.177 14.715 1.544 1.00 0.00 H new ATOM 141 N LEU A 12 -0.223 11.069 1.205 1.00 0.00 N ATOM 142 CA LEU A 12 -1.194 9.997 1.386 1.00 0.00 C ATOM 143 C LEU A 12 -0.884 8.885 0.394 1.00 0.00 C ATOM 144 O LEU A 12 -0.743 7.728 0.775 1.00 0.00 O ATOM 145 CB LEU A 12 -2.615 10.561 1.205 1.00 0.00 C ATOM 146 CG LEU A 12 -3.795 9.734 1.746 1.00 0.00 C ATOM 147 CD1 LEU A 12 -3.938 8.376 1.096 1.00 0.00 C ATOM 148 CD2 LEU A 12 -3.753 9.590 3.271 1.00 0.00 C ATOM 0 H LEU A 12 -0.655 11.964 0.975 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.134 9.579 2.391 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.648 11.541 1.681 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.779 10.718 0.139 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.680 10.309 1.475 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.791 7.853 1.529 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.095 8.500 0.025 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.032 7.795 1.265 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.606 8.999 3.604 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.829 9.091 3.564 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.794 10.577 3.731 1.00 0.00 H new ATOM 160 N VAL A 13 -0.721 9.232 -0.882 1.00 0.00 N ATOM 161 CA VAL A 13 -0.337 8.302 -1.924 1.00 0.00 C ATOM 162 C VAL A 13 1.038 7.676 -1.640 1.00 0.00 C ATOM 163 O VAL A 13 1.207 6.495 -1.917 1.00 0.00 O ATOM 164 CB VAL A 13 -0.457 8.996 -3.279 1.00 0.00 C ATOM 165 CG1 VAL A 13 0.095 8.171 -4.443 1.00 0.00 C ATOM 166 CG2 VAL A 13 -1.932 9.307 -3.596 1.00 0.00 C ATOM 0 H VAL A 13 -0.856 10.185 -1.219 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.017 7.451 -1.945 1.00 0.00 H new ATOM 0 HB VAL A 13 0.138 9.905 -3.188 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.025 8.728 -5.372 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.153 7.967 -4.275 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.449 7.229 -4.512 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.999 9.801 -4.565 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.502 8.378 -3.622 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.340 9.962 -2.826 1.00 0.00 H new ATOM 176 N ALA A 14 2.008 8.393 -1.062 1.00 0.00 N ATOM 177 CA ALA A 14 3.291 7.805 -0.671 1.00 0.00 C ATOM 178 C ALA A 14 3.105 6.720 0.398 1.00 0.00 C ATOM 179 O ALA A 14 3.684 5.634 0.306 1.00 0.00 O ATOM 180 CB ALA A 14 4.271 8.876 -0.172 1.00 0.00 C ATOM 0 H ALA A 14 1.926 9.388 -0.854 1.00 0.00 H new ATOM 0 HA ALA A 14 3.715 7.342 -1.562 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.213 8.405 0.110 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.451 9.602 -0.965 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.846 9.383 0.694 1.00 0.00 H new ATOM 186 N ALA A 15 2.297 7.007 1.421 1.00 0.00 N ATOM 187 CA ALA A 15 1.945 6.058 2.459 1.00 0.00 C ATOM 188 C ALA A 15 1.197 4.863 1.866 1.00 0.00 C ATOM 189 O ALA A 15 1.480 3.716 2.218 1.00 0.00 O ATOM 190 CB ALA A 15 1.106 6.755 3.533 1.00 0.00 C ATOM 0 H ALA A 15 1.866 7.923 1.546 1.00 0.00 H new ATOM 0 HA ALA A 15 2.857 5.681 2.921 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.843 6.039 4.311 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.680 7.572 3.970 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.196 7.152 3.083 1.00 0.00 H new ATOM 196 N ASN A 16 0.246 5.124 0.972 1.00 0.00 N ATOM 197 CA ASN A 16 -0.529 4.116 0.262 1.00 0.00 C ATOM 198 C ASN A 16 0.385 3.230 -0.556 1.00 0.00 C ATOM 199 O ASN A 16 0.233 2.022 -0.498 1.00 0.00 O ATOM 200 CB ASN A 16 -1.543 4.766 -0.681 1.00 0.00 C ATOM 201 CG ASN A 16 -2.804 5.240 0.009 1.00 0.00 C ATOM 202 OD1 ASN A 16 -3.106 4.895 1.148 1.00 0.00 O ATOM 203 ND2 ASN A 16 -3.578 6.048 -0.683 1.00 0.00 N ATOM 0 H ASN A 16 -0.013 6.076 0.715 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.057 3.523 1.009 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.071 5.614 -1.178 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.812 4.051 -1.458 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.445 6.398 -0.274 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.312 6.324 -1.628 1.00 0.00 H new ATOM 210 N ALA A 17 1.336 3.796 -1.298 1.00 0.00 N ATOM 211 CA ALA A 17 2.266 3.050 -2.128 1.00 0.00 C ATOM 212 C ALA A 17 3.004 2.002 -1.287 1.00 0.00 C ATOM 213 O ALA A 17 3.178 0.868 -1.742 1.00 0.00 O ATOM 214 CB ALA A 17 3.222 4.035 -2.812 1.00 0.00 C ATOM 0 H ALA A 17 1.480 4.805 -1.336 1.00 0.00 H new ATOM 0 HA ALA A 17 1.730 2.505 -2.905 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.925 3.485 -3.438 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.650 4.727 -3.430 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.771 4.594 -2.055 1.00 0.00 H new ATOM 220 N LYS A 18 3.405 2.355 -0.059 1.00 0.00 N ATOM 221 CA LYS A 18 3.998 1.400 0.869 1.00 0.00 C ATOM 222 C LYS A 18 2.969 0.363 1.266 1.00 0.00 C ATOM 223 O LYS A 18 3.166 -0.817 1.011 1.00 0.00 O ATOM 224 CB LYS A 18 4.553 2.093 2.115 1.00 0.00 C ATOM 225 CG LYS A 18 5.307 1.067 2.978 1.00 0.00 C ATOM 226 CD LYS A 18 6.270 1.711 3.971 1.00 0.00 C ATOM 227 CE LYS A 18 7.484 2.281 3.228 1.00 0.00 C ATOM 228 NZ LYS A 18 8.602 2.599 4.135 1.00 0.00 N ATOM 0 H LYS A 18 3.326 3.302 0.311 1.00 0.00 H new ATOM 0 HA LYS A 18 4.831 0.913 0.362 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.222 2.903 1.826 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.741 2.540 2.688 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.585 0.460 3.524 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.863 0.393 2.327 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.763 2.505 4.519 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.595 0.974 4.705 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.820 1.562 2.481 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.188 3.182 2.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.398 2.981 3.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.293 3.306 4.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.905 1.735 4.628 1.00 0.00 H new ATOM 242 N ALA A 19 1.896 0.801 1.918 1.00 0.00 N ATOM 243 CA ALA A 19 0.867 -0.060 2.469 1.00 0.00 C ATOM 244 C ALA A 19 0.315 -1.043 1.429 1.00 0.00 C ATOM 245 O ALA A 19 0.001 -2.179 1.780 1.00 0.00 O ATOM 246 CB ALA A 19 -0.265 0.779 3.075 1.00 0.00 C ATOM 0 H ALA A 19 1.718 1.792 2.079 1.00 0.00 H new ATOM 0 HA ALA A 19 1.329 -0.654 3.257 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.029 0.118 3.484 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.134 1.408 3.871 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.706 1.408 2.302 1.00 0.00 H new ATOM 252 N ALA A 20 0.210 -0.613 0.171 1.00 0.00 N ATOM 253 CA ALA A 20 -0.169 -1.398 -0.986 1.00 0.00 C ATOM 254 C ALA A 20 0.909 -2.429 -1.281 1.00 0.00 C ATOM 255 O ALA A 20 0.587 -3.603 -1.352 1.00 0.00 O ATOM 256 CB ALA A 20 -0.382 -0.496 -2.206 1.00 0.00 C ATOM 0 H ALA A 20 0.402 0.358 -0.074 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.107 -1.909 -0.770 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.666 -1.105 -3.064 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.174 0.223 -1.993 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.542 0.037 -2.430 1.00 0.00 H new ATOM 262 N ALA A 21 2.178 -2.036 -1.430 1.00 0.00 N ATOM 263 CA ALA A 21 3.270 -2.977 -1.670 1.00 0.00 C ATOM 264 C ALA A 21 3.404 -4.000 -0.535 1.00 0.00 C ATOM 265 O ALA A 21 3.765 -5.159 -0.755 1.00 0.00 O ATOM 266 CB ALA A 21 4.581 -2.215 -1.863 1.00 0.00 C ATOM 0 H ALA A 21 2.473 -1.061 -1.387 1.00 0.00 H new ATOM 0 HA ALA A 21 3.039 -3.533 -2.579 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.390 -2.923 -2.041 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.490 -1.545 -2.718 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.799 -1.633 -0.967 1.00 0.00 H new ATOM 272 N GLU A 22 3.146 -3.581 0.695 1.00 0.00 N ATOM 273 CA GLU A 22 3.123 -4.388 1.893 1.00 0.00 C ATOM 274 C GLU A 22 1.926 -5.347 1.853 1.00 0.00 C ATOM 275 O GLU A 22 2.048 -6.515 2.228 1.00 0.00 O ATOM 276 CB GLU A 22 3.174 -3.453 3.118 1.00 0.00 C ATOM 277 CG GLU A 22 4.614 -2.921 3.301 1.00 0.00 C ATOM 278 CD GLU A 22 4.911 -2.215 4.632 1.00 0.00 C ATOM 279 OE1 GLU A 22 4.070 -2.209 5.560 1.00 0.00 O ATOM 280 OE2 GLU A 22 6.058 -1.745 4.803 1.00 0.00 O ATOM 0 H GLU A 22 2.934 -2.602 0.889 1.00 0.00 H new ATOM 0 HA GLU A 22 3.998 -5.034 1.966 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.482 -2.622 2.983 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.857 -3.990 4.012 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.305 -3.758 3.195 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.828 -2.226 2.489 1.00 0.00 H new ATOM 287 N LEU A 23 0.769 -4.903 1.360 1.00 0.00 N ATOM 288 CA LEU A 23 -0.396 -5.737 1.145 1.00 0.00 C ATOM 289 C LEU A 23 -0.151 -6.721 -0.001 1.00 0.00 C ATOM 290 O LEU A 23 -0.546 -7.870 0.100 1.00 0.00 O ATOM 291 CB LEU A 23 -1.654 -4.886 0.941 1.00 0.00 C ATOM 292 CG LEU A 23 -2.920 -5.767 0.911 1.00 0.00 C ATOM 293 CD1 LEU A 23 -4.042 -5.147 1.742 1.00 0.00 C ATOM 294 CD2 LEU A 23 -3.403 -5.953 -0.524 1.00 0.00 C ATOM 0 H LEU A 23 0.621 -3.929 1.095 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.571 -6.333 2.041 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.736 -4.153 1.744 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.573 -4.329 0.008 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.659 -6.735 1.338 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.922 -5.789 1.703 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.714 -5.044 2.776 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.292 -4.165 1.341 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.297 -6.577 -0.529 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.636 -4.981 -0.958 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.621 -6.434 -1.111 1.00 0.00 H new ATOM 306 N VAL A 24 0.537 -6.317 -1.065 1.00 0.00 N ATOM 307 CA VAL A 24 0.967 -7.145 -2.188 1.00 0.00 C ATOM 308 C VAL A 24 1.903 -8.243 -1.672 1.00 0.00 C ATOM 309 O VAL A 24 1.803 -9.371 -2.149 1.00 0.00 O ATOM 310 CB VAL A 24 1.598 -6.225 -3.252 1.00 0.00 C ATOM 311 CG1 VAL A 24 2.468 -6.885 -4.329 1.00 0.00 C ATOM 312 CG2 VAL A 24 0.525 -5.396 -3.972 1.00 0.00 C ATOM 0 H VAL A 24 0.827 -5.345 -1.173 1.00 0.00 H new ATOM 0 HA VAL A 24 0.133 -7.659 -2.666 1.00 0.00 H new ATOM 0 HB VAL A 24 2.274 -5.616 -2.651 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.846 -6.122 -5.009 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.306 -7.397 -3.856 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.871 -7.606 -4.888 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.998 -4.756 -4.717 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.182 -6.064 -4.464 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.005 -4.778 -3.247 1.00 0.00 H new ATOM 322 N ALA A 25 2.770 -7.966 -0.689 1.00 0.00 N ATOM 323 CA ALA A 25 3.598 -8.983 -0.063 1.00 0.00 C ATOM 324 C ALA A 25 2.719 -9.992 0.688 1.00 0.00 C ATOM 325 O ALA A 25 2.867 -11.199 0.504 1.00 0.00 O ATOM 326 CB ALA A 25 4.651 -8.347 0.852 1.00 0.00 C ATOM 0 H ALA A 25 2.911 -7.029 -0.312 1.00 0.00 H new ATOM 0 HA ALA A 25 4.138 -9.525 -0.840 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.257 -9.130 1.308 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.291 -7.687 0.266 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.154 -7.771 1.633 1.00 0.00 H new ATOM 332 N ALA A 26 1.764 -9.513 1.493 1.00 0.00 N ATOM 333 CA ALA A 26 0.810 -10.381 2.176 1.00 0.00 C ATOM 334 C ALA A 26 -0.015 -11.200 1.179 1.00 0.00 C ATOM 335 O ALA A 26 -0.214 -12.388 1.393 1.00 0.00 O ATOM 336 CB ALA A 26 -0.096 -9.562 3.097 1.00 0.00 C ATOM 0 H ALA A 26 1.635 -8.520 1.686 1.00 0.00 H new ATOM 0 HA ALA A 26 1.374 -11.085 2.787 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.801 -10.226 3.598 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.511 -9.049 3.842 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.645 -8.827 2.508 1.00 0.00 H new ATOM 342 N ASN A 27 -0.457 -10.592 0.080 1.00 0.00 N ATOM 343 CA ASN A 27 -1.153 -11.223 -1.037 1.00 0.00 C ATOM 344 C ASN A 27 -0.284 -12.273 -1.712 1.00 0.00 C ATOM 345 O ASN A 27 -0.806 -13.300 -2.139 1.00 0.00 O ATOM 346 CB ASN A 27 -1.557 -10.170 -2.086 1.00 0.00 C ATOM 347 CG ASN A 27 -2.830 -9.391 -1.790 1.00 0.00 C ATOM 348 OD1 ASN A 27 -3.607 -9.711 -0.893 1.00 0.00 O ATOM 349 ND2 ASN A 27 -3.106 -8.386 -2.603 1.00 0.00 N ATOM 0 H ASN A 27 -0.331 -9.590 -0.062 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.042 -11.705 -0.630 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.737 -9.460 -2.195 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.675 -10.670 -3.047 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.975 -7.863 -2.491 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.450 -8.133 -3.342 1.00 0.00 H new ATOM 356 N ALA A 28 1.022 -12.033 -1.845 1.00 0.00 N ATOM 357 CA ALA A 28 1.946 -13.007 -2.398 1.00 0.00 C ATOM 358 C ALA A 28 1.998 -14.214 -1.472 1.00 0.00 C ATOM 359 O ALA A 28 1.837 -15.341 -1.941 1.00 0.00 O ATOM 360 CB ALA A 28 3.334 -12.401 -2.609 1.00 0.00 C ATOM 0 H ALA A 28 1.462 -11.155 -1.570 1.00 0.00 H new ATOM 0 HA ALA A 28 1.594 -13.323 -3.380 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.002 -13.156 -3.024 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.263 -11.561 -3.300 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.728 -12.054 -1.654 1.00 0.00 H new ATOM 366 N LYS A 29 2.167 -13.982 -0.164 1.00 0.00 N ATOM 367 CA LYS A 29 2.125 -15.042 0.832 1.00 0.00 C ATOM 368 C LYS A 29 0.803 -15.785 0.710 1.00 0.00 C ATOM 369 O LYS A 29 0.804 -16.952 0.350 1.00 0.00 O ATOM 370 CB LYS A 29 2.352 -14.481 2.241 1.00 0.00 C ATOM 371 CG LYS A 29 2.745 -15.548 3.280 1.00 0.00 C ATOM 372 CD LYS A 29 4.248 -15.857 3.320 1.00 0.00 C ATOM 373 CE LYS A 29 4.733 -16.909 2.314 1.00 0.00 C ATOM 374 NZ LYS A 29 6.195 -16.819 2.133 1.00 0.00 N ATOM 0 H LYS A 29 2.336 -13.054 0.225 1.00 0.00 H new ATOM 0 HA LYS A 29 2.934 -15.750 0.652 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.135 -13.723 2.198 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.442 -13.981 2.574 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.427 -15.213 4.267 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.201 -16.468 3.065 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.796 -14.931 3.144 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.505 -16.194 4.324 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.465 -17.906 2.664 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.233 -16.762 1.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.505 -17.538 1.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.443 -15.874 1.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.668 -16.982 3.045 1.00 0.00 H new ATOM 388 N ALA A 30 -0.312 -15.110 0.959 1.00 0.00 N ATOM 389 CA ALA A 30 -1.641 -15.674 1.009 1.00 0.00 C ATOM 390 C ALA A 30 -2.022 -16.425 -0.271 1.00 0.00 C ATOM 391 O ALA A 30 -2.764 -17.404 -0.192 1.00 0.00 O ATOM 392 CB ALA A 30 -2.652 -14.567 1.325 1.00 0.00 C ATOM 0 H ALA A 30 -0.306 -14.106 1.139 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.655 -16.420 1.804 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.656 -14.991 1.363 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.411 -14.118 2.289 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.610 -13.803 0.548 1.00 0.00 H new ATOM 398 N ALA A 31 -1.545 -15.995 -1.442 1.00 0.00 N ATOM 399 CA ALA A 31 -1.753 -16.718 -2.688 1.00 0.00 C ATOM 400 C ALA A 31 -0.898 -17.985 -2.722 1.00 0.00 C ATOM 401 O ALA A 31 -1.424 -19.053 -3.011 1.00 0.00 O ATOM 402 CB ALA A 31 -1.446 -15.825 -3.889 1.00 0.00 C ATOM 0 H ALA A 31 -1.005 -15.136 -1.547 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.801 -17.011 -2.743 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.608 -16.385 -4.810 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.103 -14.955 -3.873 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.408 -15.496 -3.842 1.00 0.00 H new ATOM 408 N ALA A 32 0.401 -17.895 -2.421 1.00 0.00 N ATOM 409 CA ALA A 32 1.308 -19.033 -2.401 1.00 0.00 C ATOM 410 C ALA A 32 0.835 -20.090 -1.395 1.00 0.00 C ATOM 411 O ALA A 32 0.908 -21.293 -1.658 1.00 0.00 O ATOM 412 CB ALA A 32 2.725 -18.556 -2.076 1.00 0.00 C ATOM 0 H ALA A 32 0.853 -17.013 -2.181 1.00 0.00 H new ATOM 0 HA ALA A 32 1.314 -19.499 -3.386 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.402 -19.410 -2.062 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.053 -17.846 -2.835 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.731 -18.072 -1.099 1.00 0.00 H new ATOM 418 N GLU A 33 0.329 -19.632 -0.254 1.00 0.00 N ATOM 419 CA GLU A 33 -0.292 -20.412 0.788 1.00 0.00 C ATOM 420 C GLU A 33 -1.532 -21.075 0.188 1.00 0.00 C ATOM 421 O GLU A 33 -1.631 -22.295 0.221 1.00 0.00 O ATOM 422 CB GLU A 33 -0.637 -19.463 1.946 1.00 0.00 C ATOM 423 CG GLU A 33 0.584 -18.893 2.690 1.00 0.00 C ATOM 424 CD GLU A 33 1.148 -19.811 3.768 1.00 0.00 C ATOM 425 OE1 GLU A 33 1.462 -20.989 3.476 1.00 0.00 O ATOM 426 OE2 GLU A 33 1.352 -19.346 4.913 1.00 0.00 O ATOM 0 H GLU A 33 0.348 -18.638 -0.027 1.00 0.00 H new ATOM 0 HA GLU A 33 0.360 -21.194 1.178 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.228 -18.634 1.556 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.266 -19.995 2.660 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.369 -18.679 1.965 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.305 -17.944 3.147 1.00 0.00 H new ATOM 433 N ALA A 34 -2.447 -20.311 -0.424 1.00 0.00 N ATOM 434 CA ALA A 34 -3.651 -20.851 -1.051 1.00 0.00 C ATOM 435 C ALA A 34 -3.338 -21.898 -2.131 1.00 0.00 C ATOM 436 O ALA A 34 -4.129 -22.829 -2.311 1.00 0.00 O ATOM 437 CB ALA A 34 -4.517 -19.724 -1.624 1.00 0.00 C ATOM 0 H ALA A 34 -2.368 -19.297 -0.496 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.210 -21.363 -0.268 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.408 -20.149 -2.086 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.812 -19.048 -0.822 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.948 -19.173 -2.373 1.00 0.00 H new ATOM 443 N VAL A 35 -2.218 -21.771 -2.848 1.00 0.00 N ATOM 444 CA VAL A 35 -1.740 -22.756 -3.814 1.00 0.00 C ATOM 445 C VAL A 35 -1.403 -24.054 -3.075 1.00 0.00 C ATOM 446 O VAL A 35 -1.969 -25.101 -3.399 1.00 0.00 O ATOM 447 CB VAL A 35 -0.577 -22.167 -4.648 1.00 0.00 C ATOM 448 CG1 VAL A 35 0.168 -23.214 -5.487 1.00 0.00 C ATOM 449 CG2 VAL A 35 -1.100 -21.098 -5.617 1.00 0.00 C ATOM 0 H VAL A 35 -1.606 -20.959 -2.769 1.00 0.00 H new ATOM 0 HA VAL A 35 -2.513 -23.005 -4.541 1.00 0.00 H new ATOM 0 HB VAL A 35 0.116 -21.749 -3.918 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.969 -22.730 -6.045 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.591 -23.973 -4.829 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.527 -23.684 -6.183 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.269 -20.694 -6.196 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.830 -21.545 -6.292 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.573 -20.295 -5.052 1.00 0.00 H new