USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=5 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+ 178:sc= 1.67 (180deg=0.786) USER MOD Set 1.2: A 4 SER OG : rot -80:sc= 1.97 USER MOD Single : A 7 LYS NZ :NH3+ -142:sc= 0.766 (180deg=-0.804!) USER MOD Single : A 16 ASN : amide:sc= 0.633 K(o=0.63,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 144:sc= 0.926 (180deg=-1.14!) USER MOD Single : A 27 ASN : amide:sc= -0.235 K(o=-0.24,f=-1.4!) USER MOD Single : A 29 LYS NZ :NH3+ 146:sc= -0.465 (180deg=-1.94!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.337 24.711 1.655 1.00 0.00 N ATOM 2 CA ASP A 1 -4.841 25.156 0.342 1.00 0.00 C ATOM 3 C ASP A 1 -4.475 24.169 -0.715 1.00 0.00 C ATOM 4 O ASP A 1 -3.579 23.402 -0.451 1.00 0.00 O ATOM 5 CB ASP A 1 -4.299 26.512 -0.116 1.00 0.00 C ATOM 6 CG ASP A 1 -2.902 26.345 -0.729 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.955 25.938 -0.006 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.792 26.471 -1.963 1.00 0.00 O ATOM 0 H1 ASP A 1 -4.569 25.424 2.376 1.00 0.00 H new ATOM 0 H2 ASP A 1 -4.781 23.805 1.908 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.305 24.590 1.608 1.00 0.00 H new ATOM 0 HA ASP A 1 -5.919 25.245 0.477 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -4.975 26.953 -0.848 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.253 27.198 0.730 1.00 0.00 H new ATOM 15 N VAL A 2 -5.053 24.209 -1.910 1.00 0.00 N ATOM 16 CA VAL A 2 -4.863 23.121 -2.869 1.00 0.00 C ATOM 17 C VAL A 2 -3.381 22.815 -3.116 1.00 0.00 C ATOM 18 O VAL A 2 -3.040 21.651 -3.289 1.00 0.00 O ATOM 19 CB VAL A 2 -5.717 23.350 -4.128 1.00 0.00 C ATOM 20 CG1 VAL A 2 -5.420 22.347 -5.248 1.00 0.00 C ATOM 21 CG2 VAL A 2 -7.196 23.184 -3.750 1.00 0.00 C ATOM 0 H VAL A 2 -5.649 24.970 -2.237 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.239 22.194 -2.436 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.482 24.349 -4.494 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.055 22.563 -6.107 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.373 22.428 -5.541 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.620 21.336 -4.894 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.817 23.343 -4.632 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.363 22.178 -3.366 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.460 23.913 -2.984 1.00 0.00 H new ATOM 31 N ALA A 3 -2.485 23.800 -3.041 1.00 0.00 N ATOM 32 CA ALA A 3 -1.058 23.556 -3.123 1.00 0.00 C ATOM 33 C ALA A 3 -0.586 22.713 -1.932 1.00 0.00 C ATOM 34 O ALA A 3 0.008 21.646 -2.130 1.00 0.00 O ATOM 35 CB ALA A 3 -0.279 24.870 -3.243 1.00 0.00 C ATOM 0 H ALA A 3 -2.734 24.782 -2.922 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.856 22.985 -4.029 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.788 24.656 -3.303 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.594 25.399 -4.143 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.476 25.491 -2.369 1.00 0.00 H new ATOM 41 N SER A 4 -0.800 23.192 -0.705 1.00 0.00 N ATOM 42 CA SER A 4 -0.409 22.462 0.507 1.00 0.00 C ATOM 43 C SER A 4 -1.253 21.192 0.744 1.00 0.00 C ATOM 44 O SER A 4 -0.675 20.145 1.039 1.00 0.00 O ATOM 45 CB SER A 4 -0.346 23.389 1.728 1.00 0.00 C ATOM 46 OG SER A 4 -1.470 24.239 1.841 1.00 0.00 O ATOM 0 H SER A 4 -1.246 24.091 -0.522 1.00 0.00 H new ATOM 0 HA SER A 4 0.605 22.096 0.345 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.264 22.784 2.631 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.557 23.997 1.668 1.00 0.00 H new ATOM 0 HG SER A 4 -1.366 25.002 1.235 1.00 0.00 H new ATOM 52 N ASP A 5 -2.583 21.234 0.605 1.00 0.00 N ATOM 53 CA ASP A 5 -3.479 20.082 0.671 1.00 0.00 C ATOM 54 C ASP A 5 -2.995 18.989 -0.285 1.00 0.00 C ATOM 55 O ASP A 5 -2.733 17.874 0.156 1.00 0.00 O ATOM 56 CB ASP A 5 -4.922 20.495 0.331 1.00 0.00 C ATOM 57 CG ASP A 5 -5.621 21.212 1.484 1.00 0.00 C ATOM 58 OD1 ASP A 5 -5.829 20.587 2.548 1.00 0.00 O ATOM 59 OD2 ASP A 5 -5.967 22.410 1.365 1.00 0.00 O ATOM 0 H ASP A 5 -3.081 22.108 0.437 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.470 19.690 1.688 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.912 21.146 -0.543 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.495 19.608 0.061 1.00 0.00 H new ATOM 64 N ALA A 6 -2.794 19.293 -1.575 1.00 0.00 N ATOM 65 CA ALA A 6 -2.316 18.317 -2.556 1.00 0.00 C ATOM 66 C ALA A 6 -0.958 17.728 -2.168 1.00 0.00 C ATOM 67 O ALA A 6 -0.647 16.593 -2.537 1.00 0.00 O ATOM 68 CB ALA A 6 -2.256 18.904 -3.969 1.00 0.00 C ATOM 0 H ALA A 6 -2.959 20.221 -1.964 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.046 17.508 -2.557 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.896 18.145 -4.663 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.252 19.229 -4.271 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.577 19.757 -3.980 1.00 0.00 H new ATOM 74 N LYS A 7 -0.093 18.515 -1.520 1.00 0.00 N ATOM 75 CA LYS A 7 1.213 18.065 -1.046 1.00 0.00 C ATOM 76 C LYS A 7 0.997 16.933 -0.045 1.00 0.00 C ATOM 77 O LYS A 7 1.437 15.808 -0.282 1.00 0.00 O ATOM 78 CB LYS A 7 1.986 19.259 -0.470 1.00 0.00 C ATOM 79 CG LYS A 7 3.505 19.073 -0.412 1.00 0.00 C ATOM 80 CD LYS A 7 3.956 18.183 0.742 1.00 0.00 C ATOM 81 CE LYS A 7 5.478 18.262 0.867 1.00 0.00 C ATOM 82 NZ LYS A 7 5.932 17.775 2.178 1.00 0.00 N ATOM 0 H LYS A 7 -0.286 19.494 -1.309 1.00 0.00 H new ATOM 0 HA LYS A 7 1.824 17.669 -1.857 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.765 20.141 -1.071 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.620 19.459 0.537 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.848 18.641 -1.352 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.981 20.049 -0.318 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.485 18.504 1.671 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.646 17.153 0.566 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.941 17.671 0.077 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.804 19.293 0.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.724 18.361 2.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.149 17.832 2.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.245 16.787 2.092 1.00 0.00 H new ATOM 96 N ALA A 8 0.266 17.219 1.032 1.00 0.00 N ATOM 97 CA ALA A 8 -0.078 16.223 2.043 1.00 0.00 C ATOM 98 C ALA A 8 -0.842 15.048 1.431 1.00 0.00 C ATOM 99 O ALA A 8 -0.609 13.916 1.844 1.00 0.00 O ATOM 100 CB ALA A 8 -0.902 16.856 3.167 1.00 0.00 C ATOM 0 H ALA A 8 -0.104 18.149 1.227 1.00 0.00 H new ATOM 0 HA ALA A 8 0.855 15.843 2.459 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.148 16.097 3.910 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.324 17.651 3.638 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.822 17.271 2.755 1.00 0.00 H new ATOM 106 N ALA A 9 -1.727 15.274 0.457 1.00 0.00 N ATOM 107 CA ALA A 9 -2.473 14.239 -0.226 1.00 0.00 C ATOM 108 C ALA A 9 -1.554 13.304 -1.021 1.00 0.00 C ATOM 109 O ALA A 9 -1.763 12.095 -1.035 1.00 0.00 O ATOM 110 CB ALA A 9 -3.529 14.859 -1.144 1.00 0.00 C ATOM 0 H ALA A 9 -1.943 16.212 0.120 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.973 13.639 0.534 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.081 14.067 -1.650 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.218 15.460 -0.551 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.041 15.492 -1.885 1.00 0.00 H new ATOM 116 N ALA A 10 -0.533 13.838 -1.699 1.00 0.00 N ATOM 117 CA ALA A 10 0.457 13.012 -2.383 1.00 0.00 C ATOM 118 C ALA A 10 1.259 12.207 -1.366 1.00 0.00 C ATOM 119 O ALA A 10 1.574 11.043 -1.605 1.00 0.00 O ATOM 120 CB ALA A 10 1.376 13.888 -3.237 1.00 0.00 C ATOM 0 H ALA A 10 -0.374 14.842 -1.787 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.056 12.313 -3.044 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.110 13.261 -3.742 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.783 14.422 -3.979 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.890 14.606 -2.599 1.00 0.00 H new ATOM 126 N GLU A 11 1.598 12.808 -0.229 1.00 0.00 N ATOM 127 CA GLU A 11 2.254 12.137 0.874 1.00 0.00 C ATOM 128 C GLU A 11 1.337 11.078 1.502 1.00 0.00 C ATOM 129 O GLU A 11 1.807 10.066 2.022 1.00 0.00 O ATOM 130 CB GLU A 11 2.755 13.199 1.865 1.00 0.00 C ATOM 131 CG GLU A 11 4.066 13.770 1.305 1.00 0.00 C ATOM 132 CD GLU A 11 4.698 14.865 2.153 1.00 0.00 C ATOM 133 OE1 GLU A 11 4.009 15.751 2.700 1.00 0.00 O ATOM 134 OE2 GLU A 11 5.945 14.976 2.138 1.00 0.00 O ATOM 0 H GLU A 11 1.418 13.796 -0.051 1.00 0.00 H new ATOM 0 HA GLU A 11 3.123 11.580 0.523 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.014 13.989 1.988 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.918 12.759 2.849 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.783 12.956 1.194 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.877 14.166 0.307 1.00 0.00 H new ATOM 141 N LEU A 12 0.019 11.259 1.445 1.00 0.00 N ATOM 142 CA LEU A 12 -0.960 10.292 1.884 1.00 0.00 C ATOM 143 C LEU A 12 -0.956 9.091 0.949 1.00 0.00 C ATOM 144 O LEU A 12 -0.823 7.961 1.411 1.00 0.00 O ATOM 145 CB LEU A 12 -2.344 10.931 2.015 1.00 0.00 C ATOM 146 CG LEU A 12 -3.328 9.905 2.599 1.00 0.00 C ATOM 147 CD1 LEU A 12 -4.041 10.491 3.809 1.00 0.00 C ATOM 148 CD2 LEU A 12 -4.302 9.436 1.517 1.00 0.00 C ATOM 0 H LEU A 12 -0.401 12.113 1.079 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.692 9.936 2.879 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.292 11.809 2.659 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.693 11.272 1.040 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.781 9.027 2.943 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.735 9.755 4.214 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.308 10.755 4.571 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.591 11.383 3.510 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.995 8.709 1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.861 10.290 1.136 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.745 8.974 0.702 1.00 0.00 H new ATOM 160 N VAL A 13 -1.086 9.318 -0.356 1.00 0.00 N ATOM 161 CA VAL A 13 -0.991 8.294 -1.383 1.00 0.00 C ATOM 162 C VAL A 13 0.364 7.584 -1.302 1.00 0.00 C ATOM 163 O VAL A 13 0.403 6.385 -1.557 1.00 0.00 O ATOM 164 CB VAL A 13 -1.286 8.930 -2.747 1.00 0.00 C ATOM 165 CG1 VAL A 13 -0.974 8.038 -3.958 1.00 0.00 C ATOM 166 CG2 VAL A 13 -2.743 9.414 -2.850 1.00 0.00 C ATOM 0 H VAL A 13 -1.265 10.248 -0.735 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.737 7.514 -1.229 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.601 9.776 -2.789 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.215 8.574 -4.876 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.085 7.779 -3.956 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.570 7.127 -3.902 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.910 9.858 -3.831 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.418 8.569 -2.714 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.934 10.159 -2.077 1.00 0.00 H new ATOM 176 N ALA A 14 1.451 8.263 -0.913 1.00 0.00 N ATOM 177 CA ALA A 14 2.757 7.658 -0.682 1.00 0.00 C ATOM 178 C ALA A 14 2.693 6.664 0.482 1.00 0.00 C ATOM 179 O ALA A 14 3.018 5.490 0.307 1.00 0.00 O ATOM 180 CB ALA A 14 3.806 8.745 -0.422 1.00 0.00 C ATOM 0 H ALA A 14 1.440 9.270 -0.748 1.00 0.00 H new ATOM 0 HA ALA A 14 3.051 7.107 -1.576 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.777 8.280 -0.251 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.867 9.406 -1.287 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.521 9.323 0.457 1.00 0.00 H new ATOM 186 N ALA A 15 2.246 7.115 1.658 1.00 0.00 N ATOM 187 CA ALA A 15 2.099 6.280 2.847 1.00 0.00 C ATOM 188 C ALA A 15 1.204 5.066 2.568 1.00 0.00 C ATOM 189 O ALA A 15 1.471 3.952 3.026 1.00 0.00 O ATOM 190 CB ALA A 15 1.519 7.135 3.977 1.00 0.00 C ATOM 0 H ALA A 15 1.973 8.086 1.810 1.00 0.00 H new ATOM 0 HA ALA A 15 3.076 5.896 3.140 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.403 6.525 4.873 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.193 7.965 4.188 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.547 7.525 3.676 1.00 0.00 H new ATOM 196 N ASN A 16 0.124 5.291 1.823 1.00 0.00 N ATOM 197 CA ASN A 16 -0.790 4.269 1.334 1.00 0.00 C ATOM 198 C ASN A 16 -0.145 3.337 0.319 1.00 0.00 C ATOM 199 O ASN A 16 -0.381 2.138 0.385 1.00 0.00 O ATOM 200 CB ASN A 16 -2.066 4.924 0.791 1.00 0.00 C ATOM 201 CG ASN A 16 -3.027 5.248 1.920 1.00 0.00 C ATOM 202 OD1 ASN A 16 -3.686 4.359 2.457 1.00 0.00 O ATOM 203 ND2 ASN A 16 -3.082 6.490 2.353 1.00 0.00 N ATOM 0 H ASN A 16 -0.147 6.231 1.533 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.060 3.633 2.177 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.811 5.836 0.251 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -2.548 4.256 0.077 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.678 6.728 3.146 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.529 7.215 1.896 1.00 0.00 H new ATOM 210 N ALA A 17 0.695 3.833 -0.587 1.00 0.00 N ATOM 211 CA ALA A 17 1.358 3.022 -1.600 1.00 0.00 C ATOM 212 C ALA A 17 2.378 2.080 -0.964 1.00 0.00 C ATOM 213 O ALA A 17 2.574 0.967 -1.454 1.00 0.00 O ATOM 214 CB ALA A 17 2.029 3.929 -2.629 1.00 0.00 C ATOM 0 H ALA A 17 0.936 4.823 -0.637 1.00 0.00 H new ATOM 0 HA ALA A 17 0.609 2.409 -2.102 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.524 3.319 -3.385 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.277 4.557 -3.106 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.766 4.559 -2.132 1.00 0.00 H new ATOM 220 N LYS A 18 3.032 2.517 0.114 1.00 0.00 N ATOM 221 CA LYS A 18 3.933 1.685 0.902 1.00 0.00 C ATOM 222 C LYS A 18 3.115 0.538 1.477 1.00 0.00 C ATOM 223 O LYS A 18 3.392 -0.628 1.208 1.00 0.00 O ATOM 224 CB LYS A 18 4.586 2.559 1.978 1.00 0.00 C ATOM 225 CG LYS A 18 5.782 1.914 2.698 1.00 0.00 C ATOM 226 CD LYS A 18 5.329 1.059 3.885 1.00 0.00 C ATOM 227 CE LYS A 18 6.508 0.678 4.783 1.00 0.00 C ATOM 228 NZ LYS A 18 6.032 0.169 6.082 1.00 0.00 N ATOM 0 H LYS A 18 2.947 3.471 0.466 1.00 0.00 H new ATOM 0 HA LYS A 18 4.739 1.257 0.306 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.917 3.490 1.518 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.832 2.821 2.720 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.341 1.296 1.995 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.461 2.692 3.047 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.588 1.607 4.468 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.842 0.155 3.519 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.116 -0.081 4.290 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.148 1.547 4.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.660 -0.593 6.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.034 0.941 6.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.065 -0.200 5.977 1.00 0.00 H new ATOM 242 N ALA A 19 2.068 0.886 2.226 1.00 0.00 N ATOM 243 CA ALA A 19 1.131 -0.056 2.800 1.00 0.00 C ATOM 244 C ALA A 19 0.544 -1.011 1.746 1.00 0.00 C ATOM 245 O ALA A 19 0.341 -2.188 2.044 1.00 0.00 O ATOM 246 CB ALA A 19 0.026 0.683 3.563 1.00 0.00 C ATOM 0 H ALA A 19 1.851 1.857 2.451 1.00 0.00 H new ATOM 0 HA ALA A 19 1.682 -0.676 3.507 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.669 -0.041 3.988 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.470 1.274 4.365 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.509 1.343 2.880 1.00 0.00 H new ATOM 252 N ALA A 20 0.287 -0.535 0.524 1.00 0.00 N ATOM 253 CA ALA A 20 -0.202 -1.329 -0.593 1.00 0.00 C ATOM 254 C ALA A 20 0.850 -2.344 -1.034 1.00 0.00 C ATOM 255 O ALA A 20 0.527 -3.514 -1.207 1.00 0.00 O ATOM 256 CB ALA A 20 -0.594 -0.426 -1.769 1.00 0.00 C ATOM 0 H ALA A 20 0.420 0.447 0.283 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.088 -1.870 -0.261 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.957 -1.040 -2.594 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.380 0.261 -1.454 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.276 0.144 -2.096 1.00 0.00 H new ATOM 262 N ALA A 21 2.111 -1.938 -1.200 1.00 0.00 N ATOM 263 CA ALA A 21 3.174 -2.870 -1.560 1.00 0.00 C ATOM 264 C ALA A 21 3.383 -3.916 -0.467 1.00 0.00 C ATOM 265 O ALA A 21 3.701 -5.072 -0.744 1.00 0.00 O ATOM 266 CB ALA A 21 4.469 -2.107 -1.830 1.00 0.00 C ATOM 0 H ALA A 21 2.417 -0.971 -1.090 1.00 0.00 H new ATOM 0 HA ALA A 21 2.878 -3.394 -2.468 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.257 -2.811 -2.098 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.314 -1.406 -2.650 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.762 -1.559 -0.935 1.00 0.00 H new ATOM 272 N GLU A 22 3.223 -3.524 0.789 1.00 0.00 N ATOM 273 CA GLU A 22 3.268 -4.400 1.939 1.00 0.00 C ATOM 274 C GLU A 22 2.097 -5.389 1.939 1.00 0.00 C ATOM 275 O GLU A 22 2.253 -6.538 2.359 1.00 0.00 O ATOM 276 CB GLU A 22 3.284 -3.542 3.206 1.00 0.00 C ATOM 277 CG GLU A 22 4.688 -3.008 3.505 1.00 0.00 C ATOM 278 CD GLU A 22 4.763 -2.441 4.916 1.00 0.00 C ATOM 279 OE1 GLU A 22 4.006 -1.508 5.255 1.00 0.00 O ATOM 280 OE2 GLU A 22 5.590 -2.922 5.724 1.00 0.00 O ATOM 0 H GLU A 22 3.052 -2.550 1.039 1.00 0.00 H new ATOM 0 HA GLU A 22 4.175 -5.003 1.901 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.593 -2.707 3.090 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.931 -4.133 4.051 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.418 -3.809 3.391 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.949 -2.234 2.783 1.00 0.00 H new ATOM 287 N LEU A 23 0.926 -4.958 1.472 1.00 0.00 N ATOM 288 CA LEU A 23 -0.263 -5.763 1.294 1.00 0.00 C ATOM 289 C LEU A 23 -0.021 -6.795 0.197 1.00 0.00 C ATOM 290 O LEU A 23 -0.210 -7.985 0.425 1.00 0.00 O ATOM 291 CB LEU A 23 -1.460 -4.829 1.065 1.00 0.00 C ATOM 292 CG LEU A 23 -2.837 -5.502 0.997 1.00 0.00 C ATOM 293 CD1 LEU A 23 -3.894 -4.432 1.300 1.00 0.00 C ATOM 294 CD2 LEU A 23 -3.123 -6.109 -0.376 1.00 0.00 C ATOM 0 H LEU A 23 0.783 -3.987 1.196 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.503 -6.346 2.183 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.478 -4.091 1.867 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.298 -4.285 0.135 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.861 -6.317 1.721 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.887 -4.880 1.259 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.721 -4.022 2.295 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.826 -3.633 0.561 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.110 -6.573 -0.371 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.094 -5.326 -1.133 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.369 -6.862 -0.605 1.00 0.00 H new ATOM 306 N VAL A 24 0.432 -6.360 -0.975 1.00 0.00 N ATOM 307 CA VAL A 24 0.842 -7.191 -2.104 1.00 0.00 C ATOM 308 C VAL A 24 1.895 -8.211 -1.660 1.00 0.00 C ATOM 309 O VAL A 24 1.816 -9.365 -2.080 1.00 0.00 O ATOM 310 CB VAL A 24 1.335 -6.263 -3.225 1.00 0.00 C ATOM 311 CG1 VAL A 24 2.014 -6.969 -4.407 1.00 0.00 C ATOM 312 CG2 VAL A 24 0.185 -5.417 -3.783 1.00 0.00 C ATOM 0 H VAL A 24 0.528 -5.364 -1.174 1.00 0.00 H new ATOM 0 HA VAL A 24 0.005 -7.774 -2.487 1.00 0.00 H new ATOM 0 HB VAL A 24 2.091 -5.647 -2.738 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.325 -6.228 -5.143 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.887 -7.516 -4.051 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.312 -7.665 -4.867 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.561 -4.769 -4.575 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.587 -6.073 -4.186 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.238 -4.807 -2.985 1.00 0.00 H new ATOM 322 N ALA A 25 2.854 -7.836 -0.807 1.00 0.00 N ATOM 323 CA ALA A 25 3.848 -8.758 -0.281 1.00 0.00 C ATOM 324 C ALA A 25 3.191 -9.854 0.561 1.00 0.00 C ATOM 325 O ALA A 25 3.478 -11.034 0.366 1.00 0.00 O ATOM 326 CB ALA A 25 4.898 -8.000 0.530 1.00 0.00 C ATOM 0 H ALA A 25 2.957 -6.881 -0.465 1.00 0.00 H new ATOM 0 HA ALA A 25 4.345 -9.242 -1.122 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.636 -8.703 0.918 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.394 -7.269 -0.109 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.415 -7.486 1.361 1.00 0.00 H new ATOM 332 N ALA A 26 2.284 -9.493 1.473 1.00 0.00 N ATOM 333 CA ALA A 26 1.537 -10.476 2.245 1.00 0.00 C ATOM 334 C ALA A 26 0.695 -11.366 1.326 1.00 0.00 C ATOM 335 O ALA A 26 0.666 -12.587 1.486 1.00 0.00 O ATOM 336 CB ALA A 26 0.674 -9.770 3.297 1.00 0.00 C ATOM 0 H ALA A 26 2.053 -8.524 1.691 1.00 0.00 H new ATOM 0 HA ALA A 26 2.240 -11.126 2.766 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.119 -10.513 3.870 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.314 -9.198 3.969 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.025 -9.097 2.802 1.00 0.00 H new ATOM 342 N ASN A 27 0.048 -10.761 0.332 1.00 0.00 N ATOM 343 CA ASN A 27 -0.704 -11.439 -0.714 1.00 0.00 C ATOM 344 C ASN A 27 0.149 -12.379 -1.553 1.00 0.00 C ATOM 345 O ASN A 27 -0.385 -13.364 -2.053 1.00 0.00 O ATOM 346 CB ASN A 27 -1.442 -10.424 -1.601 1.00 0.00 C ATOM 347 CG ASN A 27 -2.758 -9.940 -1.008 1.00 0.00 C ATOM 348 OD1 ASN A 27 -3.239 -10.446 0.007 1.00 0.00 O ATOM 349 ND2 ASN A 27 -3.408 -9.006 -1.674 1.00 0.00 N ATOM 0 H ASN A 27 0.035 -9.746 0.232 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.439 -12.065 -0.209 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.793 -9.565 -1.773 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.636 -10.877 -2.573 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.323 -8.692 -1.351 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.996 -8.597 -2.513 1.00 0.00 H new ATOM 356 N ALA A 28 1.455 -12.136 -1.690 1.00 0.00 N ATOM 357 CA ALA A 28 2.348 -13.060 -2.371 1.00 0.00 C ATOM 358 C ALA A 28 2.388 -14.380 -1.604 1.00 0.00 C ATOM 359 O ALA A 28 2.355 -15.450 -2.219 1.00 0.00 O ATOM 360 CB ALA A 28 3.754 -12.471 -2.486 1.00 0.00 C ATOM 0 H ALA A 28 1.915 -11.298 -1.333 1.00 0.00 H new ATOM 0 HA ALA A 28 1.974 -13.236 -3.380 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.405 -13.180 -2.999 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.713 -11.540 -3.052 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.148 -12.272 -1.489 1.00 0.00 H new ATOM 366 N LYS A 29 2.426 -14.311 -0.266 1.00 0.00 N ATOM 367 CA LYS A 29 2.343 -15.492 0.569 1.00 0.00 C ATOM 368 C LYS A 29 0.985 -16.137 0.368 1.00 0.00 C ATOM 369 O LYS A 29 0.935 -17.295 -0.010 1.00 0.00 O ATOM 370 CB LYS A 29 2.571 -15.152 2.038 1.00 0.00 C ATOM 371 CG LYS A 29 2.998 -16.401 2.824 1.00 0.00 C ATOM 372 CD LYS A 29 3.098 -16.150 4.333 1.00 0.00 C ATOM 373 CE LYS A 29 4.382 -15.447 4.792 1.00 0.00 C ATOM 374 NZ LYS A 29 4.480 -14.050 4.324 1.00 0.00 N ATOM 0 H LYS A 29 2.515 -13.438 0.253 1.00 0.00 H new ATOM 0 HA LYS A 29 3.128 -16.191 0.279 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.338 -14.382 2.124 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.657 -14.741 2.467 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.282 -17.202 2.641 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.963 -16.745 2.453 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.243 -15.550 4.643 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.021 -17.106 4.851 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.427 -15.462 5.881 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.244 -16.006 4.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 4.965 -13.476 5.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.019 -14.019 3.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.525 -13.670 4.163 1.00 0.00 H new ATOM 388 N ALA A 30 -0.101 -15.393 0.587 1.00 0.00 N ATOM 389 CA ALA A 30 -1.458 -15.897 0.491 1.00 0.00 C ATOM 390 C ALA A 30 -1.730 -16.605 -0.840 1.00 0.00 C ATOM 391 O ALA A 30 -2.420 -17.621 -0.863 1.00 0.00 O ATOM 392 CB ALA A 30 -2.450 -14.752 0.687 1.00 0.00 C ATOM 0 H ALA A 30 -0.053 -14.406 0.840 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.585 -16.639 1.279 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.468 -15.136 0.614 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.300 -14.305 1.670 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.291 -13.997 -0.083 1.00 0.00 H new ATOM 398 N ALA A 31 -1.192 -16.087 -1.943 1.00 0.00 N ATOM 399 CA ALA A 31 -1.317 -16.698 -3.253 1.00 0.00 C ATOM 400 C ALA A 31 -0.512 -18.000 -3.322 1.00 0.00 C ATOM 401 O ALA A 31 -1.035 -19.016 -3.774 1.00 0.00 O ATOM 402 CB ALA A 31 -0.872 -15.691 -4.312 1.00 0.00 C ATOM 0 H ALA A 31 -0.652 -15.222 -1.946 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.357 -16.964 -3.443 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.962 -16.140 -5.301 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.502 -14.803 -4.258 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.166 -15.410 -4.134 1.00 0.00 H new ATOM 408 N ALA A 32 0.745 -17.994 -2.865 1.00 0.00 N ATOM 409 CA ALA A 32 1.594 -19.173 -2.820 1.00 0.00 C ATOM 410 C ALA A 32 0.971 -20.269 -1.950 1.00 0.00 C ATOM 411 O ALA A 32 1.029 -21.449 -2.303 1.00 0.00 O ATOM 412 CB ALA A 32 2.991 -18.795 -2.309 1.00 0.00 C ATOM 0 H ALA A 32 1.201 -17.153 -2.512 1.00 0.00 H new ATOM 0 HA ALA A 32 1.688 -19.570 -3.831 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.620 -19.684 -2.279 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.436 -18.058 -2.978 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.910 -18.373 -1.307 1.00 0.00 H new ATOM 418 N GLU A 33 0.374 -19.874 -0.829 1.00 0.00 N ATOM 419 CA GLU A 33 -0.382 -20.688 0.091 1.00 0.00 C ATOM 420 C GLU A 33 -1.569 -21.283 -0.662 1.00 0.00 C ATOM 421 O GLU A 33 -1.670 -22.499 -0.749 1.00 0.00 O ATOM 422 CB GLU A 33 -0.826 -19.804 1.268 1.00 0.00 C ATOM 423 CG GLU A 33 0.286 -19.460 2.268 1.00 0.00 C ATOM 424 CD GLU A 33 0.593 -20.609 3.220 1.00 0.00 C ATOM 425 OE1 GLU A 33 -0.129 -20.761 4.236 1.00 0.00 O ATOM 426 OE2 GLU A 33 1.587 -21.343 2.992 1.00 0.00 O ATOM 0 H GLU A 33 0.415 -18.901 -0.526 1.00 0.00 H new ATOM 0 HA GLU A 33 0.212 -21.509 0.492 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.239 -18.876 0.872 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.631 -20.310 1.801 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.191 -19.194 1.722 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.008 -18.583 2.845 1.00 0.00 H new ATOM 433 N ALA A 34 -2.434 -20.461 -1.264 1.00 0.00 N ATOM 434 CA ALA A 34 -3.595 -20.928 -2.014 1.00 0.00 C ATOM 435 C ALA A 34 -3.202 -21.926 -3.110 1.00 0.00 C ATOM 436 O ALA A 34 -3.916 -22.910 -3.333 1.00 0.00 O ATOM 437 CB ALA A 34 -4.346 -19.733 -2.608 1.00 0.00 C ATOM 0 H ALA A 34 -2.344 -19.445 -1.242 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.254 -21.455 -1.324 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.212 -20.089 -3.167 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.678 -19.076 -1.804 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.684 -19.183 -3.276 1.00 0.00 H new ATOM 443 N VAL A 35 -2.076 -21.706 -3.789 1.00 0.00 N ATOM 444 CA VAL A 35 -1.529 -22.631 -4.772 1.00 0.00 C ATOM 445 C VAL A 35 -1.196 -23.964 -4.096 1.00 0.00 C ATOM 446 O VAL A 35 -1.721 -25.000 -4.509 1.00 0.00 O ATOM 447 CB VAL A 35 -0.355 -21.946 -5.506 1.00 0.00 C ATOM 448 CG1 VAL A 35 0.558 -22.916 -6.268 1.00 0.00 C ATOM 449 CG2 VAL A 35 -0.939 -20.922 -6.492 1.00 0.00 C ATOM 0 H VAL A 35 -1.512 -20.865 -3.667 1.00 0.00 H new ATOM 0 HA VAL A 35 -2.255 -22.882 -5.545 1.00 0.00 H new ATOM 0 HB VAL A 35 0.270 -21.477 -4.746 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.357 -22.357 -6.756 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.991 -23.633 -5.570 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.024 -23.448 -7.020 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.127 -20.425 -7.023 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.582 -21.433 -7.209 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.522 -20.181 -5.945 1.00 0.00 H new