USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 252 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 ASP N :NH3+ -169:sc= 1.34 (180deg=1.2) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0936 K(o=-0.094,f=-0.73) USER MOD Single : A 18 LYS NZ :NH3+ 151:sc= -0.139 (180deg=-1.27) USER MOD Single : A 27 ASN : amide:sc= -0.58 X(o=-0.58,f=-0.82) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.386 23.964 2.917 1.00 0.00 N ATOM 2 CA ASP A 1 -5.493 24.791 1.706 1.00 0.00 C ATOM 3 C ASP A 1 -4.760 24.159 0.562 1.00 0.00 C ATOM 4 O ASP A 1 -4.084 23.192 0.827 1.00 0.00 O ATOM 5 CB ASP A 1 -4.898 26.181 1.930 1.00 0.00 C ATOM 6 CG ASP A 1 -3.371 26.055 1.882 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.816 25.239 2.653 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.764 26.625 0.950 1.00 0.00 O ATOM 0 H1 ASP A 1 -6.047 24.317 3.638 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.621 22.978 2.686 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.414 24.011 3.285 1.00 0.00 H new ATOM 0 HA ASP A 1 -6.555 24.875 1.475 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.248 26.873 1.164 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -5.217 26.582 2.892 1.00 0.00 H new ATOM 15 N VAL A 2 -4.804 24.683 -0.664 1.00 0.00 N ATOM 16 CA VAL A 2 -4.282 23.942 -1.812 1.00 0.00 C ATOM 17 C VAL A 2 -2.848 23.476 -1.595 1.00 0.00 C ATOM 18 O VAL A 2 -2.537 22.371 -2.020 1.00 0.00 O ATOM 19 CB VAL A 2 -4.445 24.714 -3.137 1.00 0.00 C ATOM 20 CG1 VAL A 2 -4.077 23.848 -4.355 1.00 0.00 C ATOM 21 CG2 VAL A 2 -5.893 25.185 -3.299 1.00 0.00 C ATOM 0 H VAL A 2 -5.189 25.601 -0.885 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.895 23.045 -1.899 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.767 25.567 -3.094 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.206 24.430 -5.268 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.039 23.527 -4.273 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.726 22.973 -4.388 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.996 25.729 -4.238 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.558 24.321 -3.305 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.157 25.841 -2.469 1.00 0.00 H new ATOM 31 N ALA A 3 -2.011 24.232 -0.884 1.00 0.00 N ATOM 32 CA ALA A 3 -0.675 23.790 -0.527 1.00 0.00 C ATOM 33 C ALA A 3 -0.726 22.604 0.439 1.00 0.00 C ATOM 34 O ALA A 3 -0.169 21.545 0.140 1.00 0.00 O ATOM 35 CB ALA A 3 0.173 24.939 0.018 1.00 0.00 C ATOM 0 H ALA A 3 -2.245 25.164 -0.543 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.185 23.445 -1.438 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.166 24.569 0.274 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.260 25.718 -0.740 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.302 25.351 0.909 1.00 0.00 H new ATOM 41 N SER A 4 -1.370 22.770 1.592 1.00 0.00 N ATOM 42 CA SER A 4 -1.499 21.700 2.578 1.00 0.00 C ATOM 43 C SER A 4 -2.242 20.502 1.982 1.00 0.00 C ATOM 44 O SER A 4 -1.746 19.382 2.031 1.00 0.00 O ATOM 45 CB SER A 4 -2.205 22.215 3.836 1.00 0.00 C ATOM 46 OG SER A 4 -1.711 21.556 4.984 1.00 0.00 O ATOM 0 H SER A 4 -1.815 23.645 1.868 1.00 0.00 H new ATOM 0 HA SER A 4 -0.500 21.367 2.861 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.052 23.290 3.932 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.279 22.052 3.750 1.00 0.00 H new ATOM 0 HG SER A 4 -2.170 21.897 5.780 1.00 0.00 H new ATOM 52 N ASP A 5 -3.418 20.728 1.399 1.00 0.00 N ATOM 53 CA ASP A 5 -4.247 19.753 0.717 1.00 0.00 C ATOM 54 C ASP A 5 -3.474 19.030 -0.380 1.00 0.00 C ATOM 55 O ASP A 5 -3.654 17.818 -0.527 1.00 0.00 O ATOM 56 CB ASP A 5 -5.504 20.451 0.167 1.00 0.00 C ATOM 57 CG ASP A 5 -6.522 20.798 1.262 1.00 0.00 C ATOM 58 OD1 ASP A 5 -6.127 21.248 2.368 1.00 0.00 O ATOM 59 OD2 ASP A 5 -7.739 20.620 1.031 1.00 0.00 O ATOM 0 H ASP A 5 -3.838 21.658 1.394 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.555 18.988 1.430 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.209 21.364 -0.351 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.978 19.805 -0.572 1.00 0.00 H new ATOM 64 N ALA A 6 -2.608 19.725 -1.131 1.00 0.00 N ATOM 65 CA ALA A 6 -1.784 19.114 -2.169 1.00 0.00 C ATOM 66 C ALA A 6 -0.787 18.173 -1.509 1.00 0.00 C ATOM 67 O ALA A 6 -0.641 17.027 -1.941 1.00 0.00 O ATOM 68 CB ALA A 6 -1.016 20.141 -3.017 1.00 0.00 C ATOM 0 H ALA A 6 -2.463 20.730 -1.031 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.455 18.582 -2.844 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.423 19.621 -3.770 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.723 20.808 -3.510 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.356 20.723 -2.374 1.00 0.00 H new ATOM 74 N LYS A 7 -0.089 18.669 -0.482 1.00 0.00 N ATOM 75 CA LYS A 7 0.929 17.916 0.230 1.00 0.00 C ATOM 76 C LYS A 7 0.319 16.645 0.777 1.00 0.00 C ATOM 77 O LYS A 7 0.783 15.560 0.460 1.00 0.00 O ATOM 78 CB LYS A 7 1.546 18.750 1.361 1.00 0.00 C ATOM 79 CG LYS A 7 2.813 18.093 1.939 1.00 0.00 C ATOM 80 CD LYS A 7 3.996 18.101 0.962 1.00 0.00 C ATOM 81 CE LYS A 7 5.157 17.270 1.508 1.00 0.00 C ATOM 82 NZ LYS A 7 6.307 17.290 0.586 1.00 0.00 N ATOM 0 H LYS A 7 -0.222 19.615 -0.124 1.00 0.00 H new ATOM 0 HA LYS A 7 1.730 17.663 -0.464 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.792 19.743 0.986 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.812 18.882 2.156 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.101 18.614 2.852 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.586 17.064 2.217 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.680 17.703 -0.002 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.325 19.126 0.791 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.460 17.659 2.480 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.830 16.242 1.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.080 16.718 0.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.022 16.897 -0.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.632 18.270 0.458 1.00 0.00 H new ATOM 96 N ALA A 8 -0.726 16.796 1.578 1.00 0.00 N ATOM 97 CA ALA A 8 -1.419 15.720 2.257 1.00 0.00 C ATOM 98 C ALA A 8 -1.917 14.674 1.261 1.00 0.00 C ATOM 99 O ALA A 8 -1.765 13.477 1.513 1.00 0.00 O ATOM 100 CB ALA A 8 -2.565 16.328 3.068 1.00 0.00 C ATOM 0 H ALA A 8 -1.128 17.712 1.778 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.738 15.200 2.931 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.102 15.536 3.589 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.162 17.032 3.796 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.248 16.850 2.398 1.00 0.00 H new ATOM 106 N ALA A 9 -2.499 15.096 0.135 1.00 0.00 N ATOM 107 CA ALA A 9 -2.945 14.201 -0.904 1.00 0.00 C ATOM 108 C ALA A 9 -1.778 13.426 -1.519 1.00 0.00 C ATOM 109 O ALA A 9 -1.905 12.232 -1.795 1.00 0.00 O ATOM 110 CB ALA A 9 -3.717 14.966 -1.984 1.00 0.00 C ATOM 0 H ALA A 9 -2.670 16.080 -0.070 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.617 13.475 -0.447 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.044 14.272 -2.758 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.587 15.448 -1.537 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.070 15.724 -2.426 1.00 0.00 H new ATOM 116 N ALA A 10 -0.652 14.089 -1.793 1.00 0.00 N ATOM 117 CA ALA A 10 0.524 13.432 -2.349 1.00 0.00 C ATOM 118 C ALA A 10 1.131 12.472 -1.332 1.00 0.00 C ATOM 119 O ALA A 10 1.506 11.368 -1.709 1.00 0.00 O ATOM 120 CB ALA A 10 1.555 14.462 -2.796 1.00 0.00 C ATOM 0 H ALA A 10 -0.534 15.090 -1.635 1.00 0.00 H new ATOM 0 HA ALA A 10 0.215 12.858 -3.222 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.425 13.951 -3.208 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.118 15.107 -3.559 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.860 15.066 -1.941 1.00 0.00 H new ATOM 126 N GLU A 11 1.205 12.870 -0.064 1.00 0.00 N ATOM 127 CA GLU A 11 1.706 12.105 1.065 1.00 0.00 C ATOM 128 C GLU A 11 0.894 10.830 1.257 1.00 0.00 C ATOM 129 O GLU A 11 1.474 9.761 1.430 1.00 0.00 O ATOM 130 CB GLU A 11 1.655 12.986 2.326 1.00 0.00 C ATOM 131 CG GLU A 11 2.843 13.949 2.420 1.00 0.00 C ATOM 132 CD GLU A 11 4.132 13.221 2.798 1.00 0.00 C ATOM 133 OE1 GLU A 11 4.833 12.707 1.898 1.00 0.00 O ATOM 134 OE2 GLU A 11 4.491 13.240 3.995 1.00 0.00 O ATOM 0 H GLU A 11 0.894 13.800 0.216 1.00 0.00 H new ATOM 0 HA GLU A 11 2.737 11.808 0.875 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.727 13.558 2.328 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.638 12.348 3.210 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.978 14.455 1.464 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.629 14.719 3.161 1.00 0.00 H new ATOM 141 N LEU A 12 -0.437 10.920 1.180 1.00 0.00 N ATOM 142 CA LEU A 12 -1.323 9.770 1.234 1.00 0.00 C ATOM 143 C LEU A 12 -0.941 8.770 0.147 1.00 0.00 C ATOM 144 O LEU A 12 -0.758 7.588 0.419 1.00 0.00 O ATOM 145 CB LEU A 12 -2.787 10.232 1.132 1.00 0.00 C ATOM 146 CG LEU A 12 -3.785 9.062 1.261 1.00 0.00 C ATOM 147 CD1 LEU A 12 -5.028 9.479 2.050 1.00 0.00 C ATOM 148 CD2 LEU A 12 -4.252 8.573 -0.113 1.00 0.00 C ATOM 0 H LEU A 12 -0.928 11.808 1.077 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.216 9.258 2.191 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.989 10.965 1.913 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.941 10.733 0.176 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.257 8.264 1.783 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.712 8.634 2.124 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.734 9.797 3.050 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.524 10.304 1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.954 7.749 0.013 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.743 9.390 -0.642 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.392 8.232 -0.689 1.00 0.00 H new ATOM 160 N VAL A 13 -0.797 9.236 -1.090 1.00 0.00 N ATOM 161 CA VAL A 13 -0.438 8.416 -2.230 1.00 0.00 C ATOM 162 C VAL A 13 1.021 7.918 -2.138 1.00 0.00 C ATOM 163 O VAL A 13 1.335 6.827 -2.622 1.00 0.00 O ATOM 164 CB VAL A 13 -0.777 9.199 -3.497 1.00 0.00 C ATOM 165 CG1 VAL A 13 -0.365 8.471 -4.774 1.00 0.00 C ATOM 166 CG2 VAL A 13 -2.291 9.474 -3.586 1.00 0.00 C ATOM 0 H VAL A 13 -0.931 10.219 -1.327 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.018 7.493 -2.250 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.214 10.130 -3.423 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.632 9.077 -5.640 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.712 8.304 -4.766 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.881 7.512 -4.829 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.506 10.033 -4.497 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.832 8.528 -3.604 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.607 10.056 -2.720 1.00 0.00 H new ATOM 176 N ALA A 14 1.916 8.673 -1.502 1.00 0.00 N ATOM 177 CA ALA A 14 3.288 8.269 -1.235 1.00 0.00 C ATOM 178 C ALA A 14 3.296 7.102 -0.248 1.00 0.00 C ATOM 179 O ALA A 14 4.017 6.126 -0.461 1.00 0.00 O ATOM 180 CB ALA A 14 4.117 9.437 -0.686 1.00 0.00 C ATOM 0 H ALA A 14 1.697 9.605 -1.151 1.00 0.00 H new ATOM 0 HA ALA A 14 3.743 7.953 -2.174 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.137 9.102 -0.497 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.130 10.248 -1.414 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.674 9.792 0.244 1.00 0.00 H new ATOM 186 N ALA A 15 2.502 7.190 0.822 1.00 0.00 N ATOM 187 CA ALA A 15 2.317 6.119 1.777 1.00 0.00 C ATOM 188 C ALA A 15 1.670 4.916 1.089 1.00 0.00 C ATOM 189 O ALA A 15 2.131 3.790 1.268 1.00 0.00 O ATOM 190 CB ALA A 15 1.476 6.613 2.956 1.00 0.00 C ATOM 0 H ALA A 15 1.964 8.028 1.044 1.00 0.00 H new ATOM 0 HA ALA A 15 3.285 5.802 2.166 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.340 5.802 3.671 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.985 7.445 3.443 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.503 6.945 2.595 1.00 0.00 H new ATOM 196 N ASN A 16 0.647 5.158 0.259 1.00 0.00 N ATOM 197 CA ASN A 16 -0.070 4.144 -0.512 1.00 0.00 C ATOM 198 C ASN A 16 0.888 3.304 -1.341 1.00 0.00 C ATOM 199 O ASN A 16 0.678 2.100 -1.431 1.00 0.00 O ATOM 200 CB ASN A 16 -1.094 4.759 -1.477 1.00 0.00 C ATOM 201 CG ASN A 16 -2.398 5.216 -0.854 1.00 0.00 C ATOM 202 OD1 ASN A 16 -2.679 4.999 0.322 1.00 0.00 O ATOM 203 ND2 ASN A 16 -3.260 5.804 -1.663 1.00 0.00 N ATOM 0 H ASN A 16 0.286 6.099 0.103 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.587 3.528 0.224 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.631 5.613 -1.972 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.321 4.026 -2.251 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.176 6.086 -1.314 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.010 5.976 -2.637 1.00 0.00 H new ATOM 210 N ALA A 17 1.928 3.901 -1.936 1.00 0.00 N ATOM 211 CA ALA A 17 2.909 3.157 -2.720 1.00 0.00 C ATOM 212 C ALA A 17 3.489 2.005 -1.896 1.00 0.00 C ATOM 213 O ALA A 17 3.608 0.882 -2.391 1.00 0.00 O ATOM 214 CB ALA A 17 4.034 4.085 -3.198 1.00 0.00 C ATOM 0 H ALA A 17 2.108 4.904 -1.886 1.00 0.00 H new ATOM 0 HA ALA A 17 2.406 2.743 -3.594 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.755 3.512 -3.781 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.614 4.877 -3.818 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.533 4.526 -2.335 1.00 0.00 H new ATOM 220 N LYS A 18 3.854 2.286 -0.642 1.00 0.00 N ATOM 221 CA LYS A 18 4.431 1.307 0.261 1.00 0.00 C ATOM 222 C LYS A 18 3.334 0.381 0.768 1.00 0.00 C ATOM 223 O LYS A 18 3.476 -0.831 0.687 1.00 0.00 O ATOM 224 CB LYS A 18 5.133 2.017 1.419 1.00 0.00 C ATOM 225 CG LYS A 18 6.170 1.086 2.065 1.00 0.00 C ATOM 226 CD LYS A 18 6.756 1.621 3.376 1.00 0.00 C ATOM 227 CE LYS A 18 7.846 2.693 3.239 1.00 0.00 C ATOM 228 NZ LYS A 18 7.373 3.970 2.670 1.00 0.00 N ATOM 0 H LYS A 18 3.753 3.213 -0.228 1.00 0.00 H new ATOM 0 HA LYS A 18 5.174 0.709 -0.267 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.622 2.922 1.057 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.399 2.327 2.163 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.706 0.118 2.255 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.982 0.917 1.358 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.942 2.033 3.973 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.168 0.781 3.936 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.277 2.884 4.222 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.646 2.303 2.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.953 4.750 3.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.452 3.939 1.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.379 4.122 2.937 1.00 0.00 H new ATOM 242 N ALA A 19 2.250 0.946 1.297 1.00 0.00 N ATOM 243 CA ALA A 19 1.149 0.238 1.919 1.00 0.00 C ATOM 244 C ALA A 19 0.516 -0.793 0.982 1.00 0.00 C ATOM 245 O ALA A 19 0.250 -1.922 1.395 1.00 0.00 O ATOM 246 CB ALA A 19 0.095 1.241 2.403 1.00 0.00 C ATOM 0 H ALA A 19 2.116 1.957 1.300 1.00 0.00 H new ATOM 0 HA ALA A 19 1.549 -0.312 2.771 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.731 0.704 2.870 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.544 1.919 3.129 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.279 1.814 1.554 1.00 0.00 H new ATOM 252 N ALA A 20 0.286 -0.429 -0.278 1.00 0.00 N ATOM 253 CA ALA A 20 -0.227 -1.346 -1.279 1.00 0.00 C ATOM 254 C ALA A 20 0.807 -2.436 -1.559 1.00 0.00 C ATOM 255 O ALA A 20 0.445 -3.604 -1.634 1.00 0.00 O ATOM 256 CB ALA A 20 -0.595 -0.582 -2.552 1.00 0.00 C ATOM 0 H ALA A 20 0.452 0.514 -0.629 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.132 -1.825 -0.906 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.979 -1.279 -3.297 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.359 0.161 -2.323 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.290 -0.082 -2.945 1.00 0.00 H new ATOM 262 N ALA A 21 2.097 -2.094 -1.658 1.00 0.00 N ATOM 263 CA ALA A 21 3.145 -3.093 -1.830 1.00 0.00 C ATOM 264 C ALA A 21 3.229 -4.047 -0.629 1.00 0.00 C ATOM 265 O ALA A 21 3.478 -5.238 -0.801 1.00 0.00 O ATOM 266 CB ALA A 21 4.484 -2.412 -2.116 1.00 0.00 C ATOM 0 H ALA A 21 2.435 -1.132 -1.621 1.00 0.00 H new ATOM 0 HA ALA A 21 2.889 -3.709 -2.692 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.258 -3.169 -2.242 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.404 -1.820 -3.028 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.746 -1.761 -1.282 1.00 0.00 H new ATOM 272 N GLU A 22 3.003 -3.548 0.581 1.00 0.00 N ATOM 273 CA GLU A 22 2.925 -4.292 1.825 1.00 0.00 C ATOM 274 C GLU A 22 1.731 -5.258 1.784 1.00 0.00 C ATOM 275 O GLU A 22 1.837 -6.401 2.236 1.00 0.00 O ATOM 276 CB GLU A 22 2.821 -3.297 2.996 1.00 0.00 C ATOM 277 CG GLU A 22 4.159 -2.667 3.411 1.00 0.00 C ATOM 278 CD GLU A 22 4.008 -1.495 4.394 1.00 0.00 C ATOM 279 OE1 GLU A 22 2.889 -1.188 4.872 1.00 0.00 O ATOM 280 OE2 GLU A 22 5.024 -0.842 4.715 1.00 0.00 O ATOM 0 H GLU A 22 2.861 -2.548 0.724 1.00 0.00 H new ATOM 0 HA GLU A 22 3.823 -4.894 1.965 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.128 -2.502 2.721 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.392 -3.810 3.857 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.786 -3.433 3.866 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.679 -2.318 2.519 1.00 0.00 H new ATOM 287 N LEU A 23 0.597 -4.824 1.227 1.00 0.00 N ATOM 288 CA LEU A 23 -0.578 -5.644 1.002 1.00 0.00 C ATOM 289 C LEU A 23 -0.264 -6.743 -0.019 1.00 0.00 C ATOM 290 O LEU A 23 -0.565 -7.907 0.218 1.00 0.00 O ATOM 291 CB LEU A 23 -1.779 -4.760 0.626 1.00 0.00 C ATOM 292 CG LEU A 23 -3.097 -5.548 0.498 1.00 0.00 C ATOM 293 CD1 LEU A 23 -4.297 -4.705 0.940 1.00 0.00 C ATOM 294 CD2 LEU A 23 -3.356 -5.964 -0.948 1.00 0.00 C ATOM 0 H LEU A 23 0.476 -3.861 0.913 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.862 -6.158 1.920 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.900 -3.983 1.380 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.570 -4.258 -0.319 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.988 -6.424 1.137 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.211 -5.291 0.837 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.170 -4.410 1.982 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.365 -3.814 0.316 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.293 -6.518 -1.005 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.421 -5.076 -1.576 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.539 -6.596 -1.297 1.00 0.00 H new ATOM 306 N VAL A 24 0.383 -6.399 -1.132 1.00 0.00 N ATOM 307 CA VAL A 24 0.863 -7.313 -2.169 1.00 0.00 C ATOM 308 C VAL A 24 1.852 -8.337 -1.586 1.00 0.00 C ATOM 309 O VAL A 24 1.839 -9.494 -2.010 1.00 0.00 O ATOM 310 CB VAL A 24 1.438 -6.458 -3.313 1.00 0.00 C ATOM 311 CG1 VAL A 24 2.325 -7.174 -4.339 1.00 0.00 C ATOM 312 CG2 VAL A 24 0.302 -5.768 -4.085 1.00 0.00 C ATOM 0 H VAL A 24 0.598 -5.425 -1.346 1.00 0.00 H new ATOM 0 HA VAL A 24 0.053 -7.919 -2.575 1.00 0.00 H new ATOM 0 HB VAL A 24 2.090 -5.758 -2.790 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.663 -6.459 -5.089 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.189 -7.607 -3.834 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.754 -7.966 -4.824 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.723 -5.167 -4.891 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.364 -6.522 -4.504 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.260 -5.125 -3.408 1.00 0.00 H new ATOM 322 N ALA A 25 2.677 -7.969 -0.601 1.00 0.00 N ATOM 323 CA ALA A 25 3.562 -8.902 0.081 1.00 0.00 C ATOM 324 C ALA A 25 2.758 -9.941 0.874 1.00 0.00 C ATOM 325 O ALA A 25 3.038 -11.139 0.781 1.00 0.00 O ATOM 326 CB ALA A 25 4.551 -8.154 0.979 1.00 0.00 C ATOM 0 H ALA A 25 2.746 -7.011 -0.257 1.00 0.00 H new ATOM 0 HA ALA A 25 4.139 -9.439 -0.672 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.203 -8.871 1.479 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.153 -7.478 0.373 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.002 -7.580 1.726 1.00 0.00 H new ATOM 332 N ALA A 26 1.737 -9.502 1.620 1.00 0.00 N ATOM 333 CA ALA A 26 0.831 -10.400 2.325 1.00 0.00 C ATOM 334 C ALA A 26 0.042 -11.270 1.341 1.00 0.00 C ATOM 335 O ALA A 26 -0.135 -12.462 1.589 1.00 0.00 O ATOM 336 CB ALA A 26 -0.113 -9.615 3.235 1.00 0.00 C ATOM 0 H ALA A 26 1.521 -8.513 1.748 1.00 0.00 H new ATOM 0 HA ALA A 26 1.432 -11.061 2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.780 -10.306 3.751 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.469 -9.057 3.968 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.703 -8.921 2.636 1.00 0.00 H new ATOM 342 N ASN A 27 -0.405 -10.691 0.222 1.00 0.00 N ATOM 343 CA ASN A 27 -1.058 -11.397 -0.878 1.00 0.00 C ATOM 344 C ASN A 27 -0.147 -12.494 -1.403 1.00 0.00 C ATOM 345 O ASN A 27 -0.630 -13.584 -1.685 1.00 0.00 O ATOM 346 CB ASN A 27 -1.384 -10.461 -2.053 1.00 0.00 C ATOM 347 CG ASN A 27 -2.643 -9.627 -1.933 1.00 0.00 C ATOM 348 OD1 ASN A 27 -3.588 -9.945 -1.214 1.00 0.00 O ATOM 349 ND2 ASN A 27 -2.727 -8.589 -2.739 1.00 0.00 N ATOM 0 H ASN A 27 -0.318 -9.689 0.055 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.986 -11.809 -0.481 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.541 -9.785 -2.193 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.461 -11.065 -2.957 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.584 -8.037 -2.772 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.935 -8.337 -3.330 1.00 0.00 H new ATOM 356 N ALA A 28 1.156 -12.226 -1.548 1.00 0.00 N ATOM 357 CA ALA A 28 2.099 -13.216 -2.042 1.00 0.00 C ATOM 358 C ALA A 28 2.131 -14.429 -1.119 1.00 0.00 C ATOM 359 O ALA A 28 2.163 -15.561 -1.612 1.00 0.00 O ATOM 360 CB ALA A 28 3.497 -12.615 -2.225 1.00 0.00 C ATOM 0 H ALA A 28 1.576 -11.323 -1.326 1.00 0.00 H new ATOM 0 HA ALA A 28 1.761 -13.546 -3.024 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.177 -13.382 -2.595 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.450 -11.795 -2.942 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.860 -12.240 -1.268 1.00 0.00 H new ATOM 366 N LYS A 29 2.080 -14.195 0.197 1.00 0.00 N ATOM 367 CA LYS A 29 1.985 -15.248 1.189 1.00 0.00 C ATOM 368 C LYS A 29 0.666 -15.974 0.984 1.00 0.00 C ATOM 369 O LYS A 29 0.684 -17.151 0.657 1.00 0.00 O ATOM 370 CB LYS A 29 2.126 -14.686 2.607 1.00 0.00 C ATOM 371 CG LYS A 29 2.553 -15.744 3.638 1.00 0.00 C ATOM 372 CD LYS A 29 4.070 -15.758 3.878 1.00 0.00 C ATOM 373 CE LYS A 29 4.894 -16.173 2.652 1.00 0.00 C ATOM 374 NZ LYS A 29 6.324 -15.845 2.819 1.00 0.00 N ATOM 0 H LYS A 29 2.104 -13.257 0.597 1.00 0.00 H new ATOM 0 HA LYS A 29 2.804 -15.957 1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.858 -13.879 2.600 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.175 -14.251 2.915 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.042 -15.553 4.582 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.234 -16.729 3.296 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.386 -14.764 4.195 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.291 -16.440 4.699 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.783 -17.244 2.485 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.506 -15.670 1.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.849 -16.140 1.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.432 -14.819 2.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.700 -16.344 3.650 1.00 0.00 H new ATOM 388 N ALA A 30 -0.465 -15.283 1.125 1.00 0.00 N ATOM 389 CA ALA A 30 -1.793 -15.858 1.057 1.00 0.00 C ATOM 390 C ALA A 30 -2.021 -16.658 -0.230 1.00 0.00 C ATOM 391 O ALA A 30 -2.709 -17.674 -0.188 1.00 0.00 O ATOM 392 CB ALA A 30 -2.850 -14.758 1.212 1.00 0.00 C ATOM 0 H ALA A 30 -0.474 -14.277 1.295 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.887 -16.564 1.882 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.845 -15.200 1.160 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.723 -14.264 2.175 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.735 -14.027 0.411 1.00 0.00 H new ATOM 398 N ALA A 31 -1.450 -16.230 -1.358 1.00 0.00 N ATOM 399 CA ALA A 31 -1.486 -16.958 -2.615 1.00 0.00 C ATOM 400 C ALA A 31 -0.679 -18.243 -2.506 1.00 0.00 C ATOM 401 O ALA A 31 -1.201 -19.311 -2.805 1.00 0.00 O ATOM 402 CB ALA A 31 -0.943 -16.087 -3.746 1.00 0.00 C ATOM 0 H ALA A 31 -0.941 -15.348 -1.418 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.521 -17.216 -2.838 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.976 -16.644 -4.682 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.552 -15.188 -3.838 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.087 -15.806 -3.527 1.00 0.00 H new ATOM 408 N ALA A 32 0.585 -18.158 -2.085 1.00 0.00 N ATOM 409 CA ALA A 32 1.452 -19.309 -1.923 1.00 0.00 C ATOM 410 C ALA A 32 0.814 -20.332 -0.972 1.00 0.00 C ATOM 411 O ALA A 32 0.805 -21.530 -1.254 1.00 0.00 O ATOM 412 CB ALA A 32 2.829 -18.842 -1.438 1.00 0.00 C ATOM 0 H ALA A 32 1.033 -17.273 -1.846 1.00 0.00 H new ATOM 0 HA ALA A 32 1.586 -19.811 -2.881 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.483 -19.705 -1.315 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.261 -18.160 -2.171 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.723 -18.328 -0.483 1.00 0.00 H new ATOM 418 N GLU A 33 0.238 -19.860 0.127 1.00 0.00 N ATOM 419 CA GLU A 33 -0.491 -20.618 1.122 1.00 0.00 C ATOM 420 C GLU A 33 -1.755 -21.242 0.519 1.00 0.00 C ATOM 421 O GLU A 33 -2.073 -22.398 0.812 1.00 0.00 O ATOM 422 CB GLU A 33 -0.827 -19.641 2.262 1.00 0.00 C ATOM 423 CG GLU A 33 0.403 -19.201 3.069 1.00 0.00 C ATOM 424 CD GLU A 33 1.026 -20.336 3.866 1.00 0.00 C ATOM 425 OE1 GLU A 33 1.878 -21.081 3.328 1.00 0.00 O ATOM 426 OE2 GLU A 33 0.731 -20.447 5.077 1.00 0.00 O ATOM 0 H GLU A 33 0.274 -18.867 0.357 1.00 0.00 H new ATOM 0 HA GLU A 33 0.106 -21.449 1.498 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.313 -18.759 1.844 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.544 -20.111 2.934 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.149 -18.789 2.389 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.116 -18.400 3.751 1.00 0.00 H new ATOM 433 N ALA A 34 -2.485 -20.510 -0.327 1.00 0.00 N ATOM 434 CA ALA A 34 -3.670 -21.023 -0.999 1.00 0.00 C ATOM 435 C ALA A 34 -3.304 -22.071 -2.053 1.00 0.00 C ATOM 436 O ALA A 34 -4.127 -22.947 -2.331 1.00 0.00 O ATOM 437 CB ALA A 34 -4.480 -19.885 -1.624 1.00 0.00 C ATOM 0 H ALA A 34 -2.265 -19.542 -0.562 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.290 -21.510 -0.247 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.360 -20.294 -2.120 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.793 -19.190 -0.844 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.865 -19.358 -2.353 1.00 0.00 H new ATOM 443 N VAL A 35 -2.117 -21.995 -2.657 1.00 0.00 N ATOM 444 CA VAL A 35 -1.605 -23.007 -3.577 1.00 0.00 C ATOM 445 C VAL A 35 -1.260 -24.247 -2.752 1.00 0.00 C ATOM 446 O VAL A 35 -1.722 -25.343 -3.075 1.00 0.00 O ATOM 447 CB VAL A 35 -0.410 -22.451 -4.387 1.00 0.00 C ATOM 448 CG1 VAL A 35 0.326 -23.531 -5.192 1.00 0.00 C ATOM 449 CG2 VAL A 35 -0.883 -21.378 -5.377 1.00 0.00 C ATOM 0 H VAL A 35 -1.475 -21.215 -2.517 1.00 0.00 H new ATOM 0 HA VAL A 35 -2.351 -23.285 -4.321 1.00 0.00 H new ATOM 0 HB VAL A 35 0.277 -22.036 -3.649 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.153 -23.077 -5.738 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.713 -24.291 -4.513 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.365 -23.993 -5.898 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.029 -20.998 -5.938 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.606 -21.813 -6.067 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.351 -20.559 -4.830 1.00 0.00 H new ATOM 459 N ALA A 36 -0.506 -24.061 -1.661 1.00 0.00 N ATOM 460 CA ALA A 36 -0.053 -25.115 -0.762 1.00 0.00 C ATOM 461 C ALA A 36 -1.241 -25.931 -0.249 1.00 0.00 C ATOM 462 O ALA A 36 -1.203 -27.161 -0.284 1.00 0.00 O ATOM 463 CB ALA A 36 0.753 -24.507 0.393 1.00 0.00 C ATOM 0 H ALA A 36 -0.186 -23.136 -1.375 1.00 0.00 H new ATOM 0 HA ALA A 36 0.599 -25.795 -1.309 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.088 -25.301 1.060 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.619 -23.979 -0.006 1.00 0.00 H new ATOM 0 HB3 ALA A 36 0.125 -23.808 0.946 1.00 0.00 H new ATOM 469 N ARG A 37 -2.275 -25.266 0.277 1.00 0.00 N ATOM 470 CA ARG A 37 -3.533 -25.894 0.684 1.00 0.00 C ATOM 471 C ARG A 37 -4.591 -25.774 -0.422 1.00 0.00 C ATOM 472 O ARG A 37 -5.754 -25.471 -0.145 1.00 0.00 O ATOM 473 CB ARG A 37 -3.975 -25.390 2.075 1.00 0.00 C ATOM 474 CG ARG A 37 -3.134 -25.969 3.230 1.00 0.00 C ATOM 475 CD ARG A 37 -3.276 -27.500 3.319 1.00 0.00 C ATOM 476 NE ARG A 37 -2.726 -28.068 4.560 1.00 0.00 N ATOM 477 CZ ARG A 37 -3.396 -28.301 5.695 1.00 0.00 C ATOM 478 NH1 ARG A 37 -4.642 -27.872 5.856 1.00 0.00 N ATOM 479 NH2 ARG A 37 -2.820 -28.992 6.671 1.00 0.00 N ATOM 0 H ARG A 37 -2.259 -24.258 0.434 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.384 -26.966 0.810 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.909 -24.302 2.097 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -5.022 -25.649 2.232 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.086 -25.708 3.085 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.448 -25.518 4.171 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.331 -27.764 3.244 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -2.772 -27.954 2.466 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.735 -28.308 4.555 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.104 -27.356 5.108 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -5.137 -28.059 6.728 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.870 -29.344 6.555 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -3.328 -29.171 7.537 1.00 0.00 H new HETATM 493 N NH2 A 38 -4.216 -25.944 -1.684 1.00 0.00 N TER 496 NH2 A 38