USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 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 Single : A 1 ASP N :NH3+ -173:sc= 1.64 (180deg=1.57) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -176:sc= 1.09 (180deg=1.06) USER MOD Single : A 16 ASN : amide:sc= -0.418 X(o=-0.42,f=-0.82) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.259 K(o=-0.26,f=-0.86) USER MOD Single : A 29 LYS NZ :NH3+ -158:sc= -0.0916 (180deg=-0.538) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.736 23.583 3.081 1.00 0.00 N ATOM 2 CA ASP A 1 -6.254 24.197 1.848 1.00 0.00 C ATOM 3 C ASP A 1 -5.729 23.486 0.643 1.00 0.00 C ATOM 4 O ASP A 1 -4.845 22.686 0.840 1.00 0.00 O ATOM 5 CB ASP A 1 -5.838 25.662 1.746 1.00 0.00 C ATOM 6 CG ASP A 1 -4.332 25.733 1.472 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.563 25.010 2.143 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.921 26.468 0.552 1.00 0.00 O ATOM 0 H1 ASP A 1 -6.203 24.013 3.905 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.929 22.561 3.067 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.710 23.741 3.143 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.341 24.123 1.887 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.390 26.156 0.946 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -6.078 26.187 2.671 1.00 0.00 H new ATOM 15 N VAL A 2 -6.187 23.758 -0.581 1.00 0.00 N ATOM 16 CA VAL A 2 -5.772 22.932 -1.722 1.00 0.00 C ATOM 17 C VAL A 2 -4.247 22.833 -1.820 1.00 0.00 C ATOM 18 O VAL A 2 -3.752 21.782 -2.197 1.00 0.00 O ATOM 19 CB VAL A 2 -6.417 23.414 -3.039 1.00 0.00 C ATOM 20 CG1 VAL A 2 -5.963 22.615 -4.272 1.00 0.00 C ATOM 21 CG2 VAL A 2 -7.945 23.309 -2.996 1.00 0.00 C ATOM 0 H VAL A 2 -6.827 24.520 -0.807 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.141 21.921 -1.547 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.090 24.450 -3.130 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.455 23.008 -5.162 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.883 22.704 -4.386 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.229 21.566 -4.144 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.360 23.658 -3.941 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.234 22.271 -2.834 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.329 23.924 -2.182 1.00 0.00 H new ATOM 31 N ALA A 3 -3.495 23.854 -1.406 1.00 0.00 N ATOM 32 CA ALA A 3 -2.044 23.771 -1.345 1.00 0.00 C ATOM 33 C ALA A 3 -1.606 22.642 -0.406 1.00 0.00 C ATOM 34 O ALA A 3 -0.926 21.703 -0.829 1.00 0.00 O ATOM 35 CB ALA A 3 -1.435 25.117 -0.944 1.00 0.00 C ATOM 0 H ALA A 3 -3.875 24.752 -1.107 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.669 23.532 -2.340 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.349 25.028 -0.906 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.711 25.874 -1.678 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.810 25.408 0.037 1.00 0.00 H new ATOM 41 N SER A 4 -1.959 22.740 0.873 1.00 0.00 N ATOM 42 CA SER A 4 -1.596 21.723 1.853 1.00 0.00 C ATOM 43 C SER A 4 -2.360 20.417 1.656 1.00 0.00 C ATOM 44 O SER A 4 -1.726 19.371 1.648 1.00 0.00 O ATOM 45 CB SER A 4 -1.705 22.253 3.277 1.00 0.00 C ATOM 46 OG SER A 4 -0.630 23.148 3.493 1.00 0.00 O ATOM 0 H SER A 4 -2.498 23.517 1.255 1.00 0.00 H new ATOM 0 HA SER A 4 -0.547 21.481 1.682 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.659 22.760 3.423 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.668 21.432 3.993 1.00 0.00 H new ATOM 0 HG SER A 4 -0.679 23.505 4.404 1.00 0.00 H new ATOM 52 N ASP A 5 -3.678 20.428 1.451 1.00 0.00 N ATOM 53 CA ASP A 5 -4.452 19.235 1.135 1.00 0.00 C ATOM 54 C ASP A 5 -3.912 18.482 -0.087 1.00 0.00 C ATOM 55 O ASP A 5 -3.989 17.254 -0.103 1.00 0.00 O ATOM 56 CB ASP A 5 -5.928 19.613 0.972 1.00 0.00 C ATOM 57 CG ASP A 5 -6.584 19.764 2.341 1.00 0.00 C ATOM 58 OD1 ASP A 5 -6.916 18.741 2.986 1.00 0.00 O ATOM 59 OD2 ASP A 5 -6.675 20.907 2.851 1.00 0.00 O ATOM 0 H ASP A 5 -4.241 21.277 1.501 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.355 18.538 1.967 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.013 20.546 0.414 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.446 18.848 0.394 1.00 0.00 H new ATOM 64 N ALA A 6 -3.362 19.152 -1.108 1.00 0.00 N ATOM 65 CA ALA A 6 -2.721 18.477 -2.238 1.00 0.00 C ATOM 66 C ALA A 6 -1.349 17.919 -1.861 1.00 0.00 C ATOM 67 O ALA A 6 -0.959 16.853 -2.343 1.00 0.00 O ATOM 68 CB ALA A 6 -2.541 19.440 -3.413 1.00 0.00 C ATOM 0 H ALA A 6 -3.350 20.170 -1.172 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.376 17.654 -2.522 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.063 18.918 -4.242 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.515 19.811 -3.732 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.917 20.278 -3.104 1.00 0.00 H new ATOM 74 N LYS A 7 -0.579 18.638 -1.042 1.00 0.00 N ATOM 75 CA LYS A 7 0.751 18.203 -0.616 1.00 0.00 C ATOM 76 C LYS A 7 0.572 16.946 0.234 1.00 0.00 C ATOM 77 O LYS A 7 1.213 15.926 -0.004 1.00 0.00 O ATOM 78 CB LYS A 7 1.411 19.350 0.152 1.00 0.00 C ATOM 79 CG LYS A 7 2.941 19.314 0.236 1.00 0.00 C ATOM 80 CD LYS A 7 3.586 18.061 0.825 1.00 0.00 C ATOM 81 CE LYS A 7 5.026 18.426 1.196 1.00 0.00 C ATOM 82 NZ LYS A 7 5.700 17.366 1.959 1.00 0.00 N ATOM 0 H LYS A 7 -0.861 19.539 -0.656 1.00 0.00 H new ATOM 0 HA LYS A 7 1.402 17.958 -1.455 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.115 20.290 -0.314 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.012 19.358 1.166 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.336 19.455 -0.770 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.265 20.169 0.828 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.037 17.722 1.703 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.570 17.244 0.103 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.591 18.629 0.286 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.024 19.345 1.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.646 17.691 2.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.142 17.141 2.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.789 16.515 1.367 1.00 0.00 H new ATOM 96 N ALA A 8 -0.362 17.007 1.178 1.00 0.00 N ATOM 97 CA ALA A 8 -0.788 15.903 2.013 1.00 0.00 C ATOM 98 C ALA A 8 -1.292 14.742 1.155 1.00 0.00 C ATOM 99 O ALA A 8 -0.999 13.593 1.478 1.00 0.00 O ATOM 100 CB ALA A 8 -1.864 16.391 2.983 1.00 0.00 C ATOM 0 H ALA A 8 -0.862 17.871 1.387 1.00 0.00 H new ATOM 0 HA ALA A 8 0.060 15.534 2.590 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.188 15.563 3.614 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.457 17.186 3.608 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.716 16.773 2.420 1.00 0.00 H new ATOM 106 N ALA A 9 -2.006 15.000 0.053 1.00 0.00 N ATOM 107 CA ALA A 9 -2.411 13.967 -0.876 1.00 0.00 C ATOM 108 C ALA A 9 -1.207 13.274 -1.530 1.00 0.00 C ATOM 109 O ALA A 9 -1.279 12.080 -1.827 1.00 0.00 O ATOM 110 CB ALA A 9 -3.368 14.520 -1.939 1.00 0.00 C ATOM 0 H ALA A 9 -2.314 15.936 -0.210 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.944 13.212 -0.298 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.654 13.720 -2.622 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.259 14.919 -1.454 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.872 15.314 -2.497 1.00 0.00 H new ATOM 116 N ALA A 10 -0.109 13.989 -1.800 1.00 0.00 N ATOM 117 CA ALA A 10 1.116 13.382 -2.314 1.00 0.00 C ATOM 118 C ALA A 10 1.783 12.537 -1.224 1.00 0.00 C ATOM 119 O ALA A 10 2.235 11.428 -1.512 1.00 0.00 O ATOM 120 CB ALA A 10 2.074 14.449 -2.859 1.00 0.00 C ATOM 0 H ALA A 10 -0.048 14.999 -1.668 1.00 0.00 H new ATOM 0 HA ALA A 10 0.857 12.726 -3.145 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.977 13.969 -3.235 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.589 14.994 -3.669 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.337 15.143 -2.061 1.00 0.00 H new ATOM 126 N GLU A 11 1.819 13.032 0.015 1.00 0.00 N ATOM 127 CA GLU A 11 2.331 12.355 1.200 1.00 0.00 C ATOM 128 C GLU A 11 1.527 11.079 1.507 1.00 0.00 C ATOM 129 O GLU A 11 2.076 10.083 1.983 1.00 0.00 O ATOM 130 CB GLU A 11 2.313 13.351 2.374 1.00 0.00 C ATOM 131 CG GLU A 11 3.398 14.428 2.222 1.00 0.00 C ATOM 132 CD GLU A 11 3.355 15.517 3.298 1.00 0.00 C ATOM 133 OE1 GLU A 11 2.294 16.128 3.556 1.00 0.00 O ATOM 134 OE2 GLU A 11 4.435 15.863 3.834 1.00 0.00 O ATOM 0 H GLU A 11 1.472 13.968 0.226 1.00 0.00 H new ATOM 0 HA GLU A 11 3.356 12.028 1.027 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.334 13.827 2.433 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.463 12.813 3.310 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.376 13.948 2.245 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.295 14.896 1.243 1.00 0.00 H new ATOM 141 N LEU A 12 0.223 11.093 1.223 1.00 0.00 N ATOM 142 CA LEU A 12 -0.681 9.967 1.314 1.00 0.00 C ATOM 143 C LEU A 12 -0.285 8.933 0.272 1.00 0.00 C ATOM 144 O LEU A 12 0.056 7.815 0.632 1.00 0.00 O ATOM 145 CB LEU A 12 -2.137 10.446 1.213 1.00 0.00 C ATOM 146 CG LEU A 12 -3.166 9.297 1.194 1.00 0.00 C ATOM 147 CD1 LEU A 12 -4.469 9.734 1.862 1.00 0.00 C ATOM 148 CD2 LEU A 12 -3.508 8.882 -0.240 1.00 0.00 C ATOM 0 H LEU A 12 -0.247 11.941 0.907 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.606 9.478 2.285 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.354 11.103 2.056 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.253 11.041 0.307 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.716 8.461 1.730 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.183 8.911 1.839 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.271 10.015 2.897 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.883 10.589 1.327 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.235 8.070 -0.220 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.929 9.734 -0.775 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.603 8.546 -0.747 1.00 0.00 H new ATOM 160 N VAL A 13 -0.285 9.304 -1.007 1.00 0.00 N ATOM 161 CA VAL A 13 0.095 8.450 -2.129 1.00 0.00 C ATOM 162 C VAL A 13 1.508 7.865 -1.947 1.00 0.00 C ATOM 163 O VAL A 13 1.750 6.731 -2.366 1.00 0.00 O ATOM 164 CB VAL A 13 -0.108 9.262 -3.414 1.00 0.00 C ATOM 165 CG1 VAL A 13 0.591 8.729 -4.664 1.00 0.00 C ATOM 166 CG2 VAL A 13 -1.608 9.391 -3.734 1.00 0.00 C ATOM 0 H VAL A 13 -0.560 10.242 -1.300 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.538 7.564 -2.188 1.00 0.00 H new ATOM 0 HB VAL A 13 0.357 10.221 -3.187 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.376 9.384 -5.508 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.667 8.698 -4.494 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.230 7.724 -4.882 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.736 9.970 -4.649 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.038 8.399 -3.869 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.113 9.896 -2.911 1.00 0.00 H new ATOM 176 N ALA A 14 2.430 8.600 -1.315 1.00 0.00 N ATOM 177 CA ALA A 14 3.760 8.119 -0.963 1.00 0.00 C ATOM 178 C ALA A 14 3.643 6.976 0.049 1.00 0.00 C ATOM 179 O ALA A 14 4.049 5.848 -0.227 1.00 0.00 O ATOM 180 CB ALA A 14 4.623 9.257 -0.403 1.00 0.00 C ATOM 0 H ALA A 14 2.264 9.565 -1.030 1.00 0.00 H new ATOM 0 HA ALA A 14 4.249 7.746 -1.863 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.611 8.873 -0.148 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.722 10.042 -1.153 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.151 9.666 0.490 1.00 0.00 H new ATOM 186 N ALA A 15 3.040 7.242 1.211 1.00 0.00 N ATOM 187 CA ALA A 15 2.864 6.244 2.255 1.00 0.00 C ATOM 188 C ALA A 15 2.050 5.037 1.772 1.00 0.00 C ATOM 189 O ALA A 15 2.227 3.910 2.248 1.00 0.00 O ATOM 190 CB ALA A 15 2.167 6.907 3.437 1.00 0.00 C ATOM 0 H ALA A 15 2.662 8.159 1.449 1.00 0.00 H new ATOM 0 HA ALA A 15 3.844 5.866 2.545 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.025 6.176 4.233 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.779 7.730 3.806 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.197 7.291 3.119 1.00 0.00 H new ATOM 196 N ASN A 16 1.141 5.278 0.833 1.00 0.00 N ATOM 197 CA ASN A 16 0.299 4.283 0.199 1.00 0.00 C ATOM 198 C ASN A 16 1.087 3.470 -0.820 1.00 0.00 C ATOM 199 O ASN A 16 0.736 2.317 -1.043 1.00 0.00 O ATOM 200 CB ASN A 16 -0.928 4.963 -0.422 1.00 0.00 C ATOM 201 CG ASN A 16 -1.982 5.314 0.627 1.00 0.00 C ATOM 202 OD1 ASN A 16 -1.799 5.136 1.833 1.00 0.00 O ATOM 203 ND2 ASN A 16 -3.122 5.817 0.211 1.00 0.00 N ATOM 0 H ASN A 16 0.967 6.219 0.480 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.054 3.578 0.952 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.616 5.870 -0.940 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.367 4.304 -1.171 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.849 6.058 0.884 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.280 5.967 -0.785 1.00 0.00 H new ATOM 210 N ALA A 17 2.165 4.002 -1.409 1.00 0.00 N ATOM 211 CA ALA A 17 3.037 3.230 -2.287 1.00 0.00 C ATOM 212 C ALA A 17 3.659 2.100 -1.468 1.00 0.00 C ATOM 213 O ALA A 17 3.650 0.945 -1.904 1.00 0.00 O ATOM 214 CB ALA A 17 4.139 4.106 -2.902 1.00 0.00 C ATOM 0 H ALA A 17 2.452 4.973 -1.288 1.00 0.00 H new ATOM 0 HA ALA A 17 2.448 2.828 -3.112 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.769 3.497 -3.550 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.684 4.906 -3.486 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.747 4.538 -2.107 1.00 0.00 H new ATOM 220 N LYS A 18 4.174 2.436 -0.277 1.00 0.00 N ATOM 221 CA LYS A 18 4.695 1.468 0.682 1.00 0.00 C ATOM 222 C LYS A 18 3.608 0.448 0.986 1.00 0.00 C ATOM 223 O LYS A 18 3.792 -0.735 0.719 1.00 0.00 O ATOM 224 CB LYS A 18 5.180 2.174 1.954 1.00 0.00 C ATOM 225 CG LYS A 18 6.012 1.228 2.831 1.00 0.00 C ATOM 226 CD LYS A 18 6.358 1.866 4.182 1.00 0.00 C ATOM 227 CE LYS A 18 6.897 0.835 5.183 1.00 0.00 C ATOM 228 NZ LYS A 18 8.163 0.219 4.743 1.00 0.00 N ATOM 0 H LYS A 18 4.239 3.401 0.046 1.00 0.00 H new ATOM 0 HA LYS A 18 5.556 0.951 0.258 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.778 3.044 1.684 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.323 2.539 2.520 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.459 0.304 2.996 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.931 0.961 2.309 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.101 2.650 4.033 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.470 2.343 4.596 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.049 1.318 6.148 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.151 0.055 5.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.481 -0.468 5.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.016 -0.267 3.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.886 0.957 4.627 1.00 0.00 H new ATOM 242 N ALA A 19 2.473 0.924 1.503 1.00 0.00 N ATOM 243 CA ALA A 19 1.351 0.095 1.905 1.00 0.00 C ATOM 244 C ALA A 19 0.928 -0.883 0.810 1.00 0.00 C ATOM 245 O ALA A 19 0.669 -2.044 1.118 1.00 0.00 O ATOM 246 CB ALA A 19 0.152 0.956 2.309 1.00 0.00 C ATOM 0 H ALA A 19 2.312 1.920 1.654 1.00 0.00 H new ATOM 0 HA ALA A 19 1.689 -0.486 2.763 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.675 0.311 2.606 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.430 1.598 3.145 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.154 1.573 1.464 1.00 0.00 H new ATOM 252 N ALA A 20 0.875 -0.433 -0.446 1.00 0.00 N ATOM 253 CA ALA A 20 0.548 -1.261 -1.591 1.00 0.00 C ATOM 254 C ALA A 20 1.596 -2.354 -1.778 1.00 0.00 C ATOM 255 O ALA A 20 1.230 -3.513 -1.929 1.00 0.00 O ATOM 256 CB ALA A 20 0.430 -0.401 -2.853 1.00 0.00 C ATOM 0 H ALA A 20 1.064 0.539 -0.692 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.414 -1.740 -1.410 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.184 -1.036 -3.704 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.356 0.341 -2.715 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.378 0.104 -3.039 1.00 0.00 H new ATOM 262 N ALA A 21 2.891 -2.026 -1.768 1.00 0.00 N ATOM 263 CA ALA A 21 3.942 -3.028 -1.933 1.00 0.00 C ATOM 264 C ALA A 21 3.944 -4.041 -0.783 1.00 0.00 C ATOM 265 O ALA A 21 4.226 -5.226 -0.984 1.00 0.00 O ATOM 266 CB ALA A 21 5.304 -2.344 -2.051 1.00 0.00 C ATOM 0 H ALA A 21 3.235 -1.073 -1.647 1.00 0.00 H new ATOM 0 HA ALA A 21 3.740 -3.579 -2.851 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.081 -3.099 -2.174 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.304 -1.680 -2.915 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.500 -1.765 -1.148 1.00 0.00 H new ATOM 272 N GLU A 22 3.660 -3.577 0.427 1.00 0.00 N ATOM 273 CA GLU A 22 3.494 -4.361 1.635 1.00 0.00 C ATOM 274 C GLU A 22 2.301 -5.317 1.478 1.00 0.00 C ATOM 275 O GLU A 22 2.411 -6.510 1.775 1.00 0.00 O ATOM 276 CB GLU A 22 3.334 -3.393 2.821 1.00 0.00 C ATOM 277 CG GLU A 22 4.663 -2.744 3.238 1.00 0.00 C ATOM 278 CD GLU A 22 4.501 -1.865 4.481 1.00 0.00 C ATOM 279 OE1 GLU A 22 3.668 -0.928 4.478 1.00 0.00 O ATOM 280 OE2 GLU A 22 5.202 -2.130 5.484 1.00 0.00 O ATOM 0 H GLU A 22 3.532 -2.579 0.597 1.00 0.00 H new ATOM 0 HA GLU A 22 4.367 -4.986 1.823 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.621 -2.613 2.555 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.915 -3.932 3.671 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.401 -3.522 3.436 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.048 -2.142 2.415 1.00 0.00 H new ATOM 287 N LEU A 23 1.180 -4.815 0.958 1.00 0.00 N ATOM 288 CA LEU A 23 -0.029 -5.569 0.695 1.00 0.00 C ATOM 289 C LEU A 23 0.207 -6.600 -0.404 1.00 0.00 C ATOM 290 O LEU A 23 -0.173 -7.747 -0.243 1.00 0.00 O ATOM 291 CB LEU A 23 -1.203 -4.623 0.408 1.00 0.00 C ATOM 292 CG LEU A 23 -2.534 -5.394 0.294 1.00 0.00 C ATOM 293 CD1 LEU A 23 -3.671 -4.672 1.022 1.00 0.00 C ATOM 294 CD2 LEU A 23 -2.917 -5.562 -1.173 1.00 0.00 C ATOM 0 H LEU A 23 1.095 -3.832 0.701 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.304 -6.134 1.586 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.277 -3.882 1.204 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.016 -4.079 -0.518 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.386 -6.368 0.760 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.592 -5.246 0.919 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.422 -4.573 2.078 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.810 -3.682 0.588 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.858 -6.108 -1.243 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.031 -4.581 -1.634 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.136 -6.118 -1.692 1.00 0.00 H new ATOM 306 N VAL A 24 0.887 -6.245 -1.491 1.00 0.00 N ATOM 307 CA VAL A 24 1.287 -7.147 -2.570 1.00 0.00 C ATOM 308 C VAL A 24 2.172 -8.278 -2.024 1.00 0.00 C ATOM 309 O VAL A 24 2.029 -9.416 -2.477 1.00 0.00 O ATOM 310 CB VAL A 24 1.957 -6.309 -3.672 1.00 0.00 C ATOM 311 CG1 VAL A 24 2.708 -7.100 -4.751 1.00 0.00 C ATOM 312 CG2 VAL A 24 0.934 -5.421 -4.397 1.00 0.00 C ATOM 0 H VAL A 24 1.187 -5.283 -1.652 1.00 0.00 H new ATOM 0 HA VAL A 24 0.423 -7.645 -3.011 1.00 0.00 H new ATOM 0 HB VAL A 24 2.695 -5.727 -3.119 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.140 -6.409 -5.475 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.503 -7.683 -4.287 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.015 -7.771 -5.259 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.439 -4.841 -5.170 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.168 -6.047 -4.855 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.468 -4.744 -3.681 1.00 0.00 H new ATOM 322 N ALA A 25 3.048 -8.013 -1.047 1.00 0.00 N ATOM 323 CA ALA A 25 3.842 -9.041 -0.396 1.00 0.00 C ATOM 324 C ALA A 25 2.962 -9.980 0.441 1.00 0.00 C ATOM 325 O ALA A 25 3.161 -11.197 0.427 1.00 0.00 O ATOM 326 CB ALA A 25 4.946 -8.405 0.457 1.00 0.00 C ATOM 0 H ALA A 25 3.221 -7.073 -0.690 1.00 0.00 H new ATOM 0 HA ALA A 25 4.315 -9.646 -1.170 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.531 -9.189 0.938 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.596 -7.804 -0.179 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.496 -7.769 1.219 1.00 0.00 H new ATOM 332 N ALA A 26 1.976 -9.431 1.158 1.00 0.00 N ATOM 333 CA ALA A 26 1.020 -10.206 1.933 1.00 0.00 C ATOM 334 C ALA A 26 0.115 -11.043 1.022 1.00 0.00 C ATOM 335 O ALA A 26 -0.183 -12.196 1.333 1.00 0.00 O ATOM 336 CB ALA A 26 0.189 -9.273 2.819 1.00 0.00 C ATOM 0 H ALA A 26 1.823 -8.424 1.213 1.00 0.00 H new ATOM 0 HA ALA A 26 1.572 -10.897 2.570 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.525 -9.860 3.397 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.849 -8.733 3.498 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.349 -8.561 2.193 1.00 0.00 H new ATOM 342 N ASN A 27 -0.299 -10.468 -0.104 1.00 0.00 N ATOM 343 CA ASN A 27 -1.059 -11.077 -1.184 1.00 0.00 C ATOM 344 C ASN A 27 -0.291 -12.243 -1.778 1.00 0.00 C ATOM 345 O ASN A 27 -0.873 -13.302 -1.978 1.00 0.00 O ATOM 346 CB ASN A 27 -1.357 -10.031 -2.272 1.00 0.00 C ATOM 347 CG ASN A 27 -2.545 -9.132 -1.973 1.00 0.00 C ATOM 348 OD1 ASN A 27 -3.217 -9.247 -0.953 1.00 0.00 O ATOM 349 ND2 ASN A 27 -2.871 -8.253 -2.902 1.00 0.00 N ATOM 0 H ASN A 27 -0.094 -9.488 -0.297 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.001 -11.450 -0.782 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.473 -9.409 -2.412 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.536 -10.547 -3.215 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.691 -7.659 -2.777 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.303 -8.168 -3.745 1.00 0.00 H new ATOM 356 N ALA A 28 1.013 -12.076 -2.029 1.00 0.00 N ATOM 357 CA ALA A 28 1.867 -13.154 -2.508 1.00 0.00 C ATOM 358 C ALA A 28 1.800 -14.345 -1.550 1.00 0.00 C ATOM 359 O ALA A 28 1.597 -15.479 -1.993 1.00 0.00 O ATOM 360 CB ALA A 28 3.302 -12.648 -2.705 1.00 0.00 C ATOM 0 H ALA A 28 1.499 -11.188 -1.904 1.00 0.00 H new ATOM 0 HA ALA A 28 1.509 -13.496 -3.479 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.930 -13.464 -3.063 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.306 -11.840 -3.436 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.692 -12.280 -1.756 1.00 0.00 H new ATOM 366 N LYS A 29 1.906 -14.080 -0.242 1.00 0.00 N ATOM 367 CA LYS A 29 1.835 -15.101 0.798 1.00 0.00 C ATOM 368 C LYS A 29 0.487 -15.795 0.775 1.00 0.00 C ATOM 369 O LYS A 29 0.425 -17.015 0.695 1.00 0.00 O ATOM 370 CB LYS A 29 2.097 -14.472 2.167 1.00 0.00 C ATOM 371 CG LYS A 29 2.486 -15.478 3.256 1.00 0.00 C ATOM 372 CD LYS A 29 3.778 -16.241 2.924 1.00 0.00 C ATOM 373 CE LYS A 29 4.437 -16.877 4.153 1.00 0.00 C ATOM 374 NZ LYS A 29 4.832 -15.864 5.148 1.00 0.00 N ATOM 0 H LYS A 29 2.045 -13.138 0.123 1.00 0.00 H new ATOM 0 HA LYS A 29 2.603 -15.851 0.606 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.893 -13.734 2.069 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.203 -13.936 2.485 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.612 -14.952 4.202 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.673 -16.191 3.394 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.555 -17.020 2.195 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.485 -15.558 2.454 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.746 -17.585 4.610 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.315 -17.443 3.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.577 -16.252 5.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.190 -15.019 4.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.007 -15.606 5.727 1.00 0.00 H new ATOM 388 N ALA A 30 -0.587 -15.018 0.862 1.00 0.00 N ATOM 389 CA ALA A 30 -1.949 -15.487 0.856 1.00 0.00 C ATOM 390 C ALA A 30 -2.240 -16.335 -0.381 1.00 0.00 C ATOM 391 O ALA A 30 -2.887 -17.367 -0.256 1.00 0.00 O ATOM 392 CB ALA A 30 -2.906 -14.295 0.942 1.00 0.00 C ATOM 0 H ALA A 30 -0.519 -14.003 0.942 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.100 -16.125 1.727 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.935 -14.654 0.937 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.718 -13.743 1.863 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.747 -13.638 0.087 1.00 0.00 H new ATOM 398 N ALA A 31 -1.743 -15.943 -1.555 1.00 0.00 N ATOM 399 CA ALA A 31 -1.856 -16.711 -2.784 1.00 0.00 C ATOM 400 C ALA A 31 -1.063 -18.015 -2.685 1.00 0.00 C ATOM 401 O ALA A 31 -1.575 -19.075 -3.042 1.00 0.00 O ATOM 402 CB ALA A 31 -1.366 -15.866 -3.961 1.00 0.00 C ATOM 0 H ALA A 31 -1.241 -15.063 -1.675 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.902 -16.971 -2.945 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.451 -16.442 -4.883 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.973 -14.964 -4.039 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.324 -15.589 -3.801 1.00 0.00 H new ATOM 408 N ALA A 32 0.170 -17.967 -2.169 1.00 0.00 N ATOM 409 CA ALA A 32 0.994 -19.145 -1.970 1.00 0.00 C ATOM 410 C ALA A 32 0.277 -20.131 -1.048 1.00 0.00 C ATOM 411 O ALA A 32 0.295 -21.338 -1.286 1.00 0.00 O ATOM 412 CB ALA A 32 2.369 -18.760 -1.406 1.00 0.00 C ATOM 0 H ALA A 32 0.620 -17.099 -1.878 1.00 0.00 H new ATOM 0 HA ALA A 32 1.157 -19.628 -2.934 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.969 -19.659 -1.265 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.874 -18.092 -2.104 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.241 -18.255 -0.448 1.00 0.00 H new ATOM 418 N GLU A 33 -0.375 -19.612 -0.013 1.00 0.00 N ATOM 419 CA GLU A 33 -1.218 -20.326 0.919 1.00 0.00 C ATOM 420 C GLU A 33 -2.527 -20.793 0.287 1.00 0.00 C ATOM 421 O GLU A 33 -3.035 -21.843 0.676 1.00 0.00 O ATOM 422 CB GLU A 33 -1.479 -19.406 2.117 1.00 0.00 C ATOM 423 CG GLU A 33 -0.298 -19.447 3.093 1.00 0.00 C ATOM 424 CD GLU A 33 -0.623 -18.879 4.471 1.00 0.00 C ATOM 425 OE1 GLU A 33 -1.735 -18.349 4.699 1.00 0.00 O ATOM 426 OE2 GLU A 33 0.226 -19.062 5.375 1.00 0.00 O ATOM 0 H GLU A 33 -0.320 -18.617 0.205 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.706 -21.234 1.238 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.637 -18.385 1.771 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.391 -19.714 2.628 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.035 -20.479 3.204 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.535 -18.888 2.666 1.00 0.00 H new ATOM 433 N ALA A 34 -3.089 -20.067 -0.675 1.00 0.00 N ATOM 434 CA ALA A 34 -4.266 -20.497 -1.412 1.00 0.00 C ATOM 435 C ALA A 34 -3.916 -21.693 -2.291 1.00 0.00 C ATOM 436 O ALA A 34 -4.778 -22.543 -2.516 1.00 0.00 O ATOM 437 CB ALA A 34 -4.826 -19.350 -2.255 1.00 0.00 C ATOM 0 H ALA A 34 -2.735 -19.156 -0.965 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.037 -20.796 -0.702 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.706 -19.694 -2.798 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.102 -18.521 -1.604 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.069 -19.017 -2.965 1.00 0.00 H new ATOM 443 N VAL A 35 -2.684 -21.778 -2.794 1.00 0.00 N ATOM 444 CA VAL A 35 -2.200 -22.930 -3.537 1.00 0.00 C ATOM 445 C VAL A 35 -1.897 -24.066 -2.552 1.00 0.00 C ATOM 446 O VAL A 35 -2.611 -25.070 -2.521 1.00 0.00 O ATOM 447 CB VAL A 35 -0.999 -22.503 -4.416 1.00 0.00 C ATOM 448 CG1 VAL A 35 -0.293 -23.690 -5.086 1.00 0.00 C ATOM 449 CG2 VAL A 35 -1.463 -21.537 -5.519 1.00 0.00 C ATOM 0 H VAL A 35 -1.990 -21.037 -2.693 1.00 0.00 H new ATOM 0 HA VAL A 35 -2.953 -23.315 -4.225 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.290 -22.020 -3.743 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.539 -23.326 -5.688 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.083 -24.369 -4.321 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.999 -24.219 -5.726 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.609 -21.245 -6.130 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.205 -22.030 -6.146 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.904 -20.650 -5.064 1.00 0.00 H new