USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=2 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+ -159:sc= 1.15 (180deg=0.345) 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= -0.0601 K(o=-0.06,f=-1.2!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.227 K(o=-0.23,f=-1) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.509 23.514 3.495 1.00 0.00 N ATOM 2 CA ASP A 1 -5.908 24.276 2.301 1.00 0.00 C ATOM 3 C ASP A 1 -5.210 23.771 1.076 1.00 0.00 C ATOM 4 O ASP A 1 -4.337 22.954 1.245 1.00 0.00 O ATOM 5 CB ASP A 1 -5.565 25.762 2.442 1.00 0.00 C ATOM 6 CG ASP A 1 -4.076 25.947 2.120 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.252 25.243 2.747 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.782 26.650 1.128 1.00 0.00 O ATOM 0 H1 ASP A 1 -6.232 23.624 4.234 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.415 22.508 3.249 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.598 23.871 3.846 1.00 0.00 H new ATOM 0 HA ASP A 1 -6.986 24.147 2.205 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.177 26.358 1.765 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -5.780 26.107 3.453 1.00 0.00 H new ATOM 15 N VAL A 2 -5.494 24.272 -0.124 1.00 0.00 N ATOM 16 CA VAL A 2 -4.933 23.711 -1.352 1.00 0.00 C ATOM 17 C VAL A 2 -3.412 23.537 -1.295 1.00 0.00 C ATOM 18 O VAL A 2 -2.925 22.579 -1.883 1.00 0.00 O ATOM 19 CB VAL A 2 -5.375 24.527 -2.586 1.00 0.00 C ATOM 20 CG1 VAL A 2 -5.111 23.783 -3.906 1.00 0.00 C ATOM 21 CG2 VAL A 2 -6.872 24.856 -2.529 1.00 0.00 C ATOM 0 H VAL A 2 -6.112 25.069 -0.273 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.340 22.705 -1.450 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.781 25.441 -2.561 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.439 24.399 -4.743 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.044 23.579 -4.002 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.662 22.842 -3.910 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.152 25.431 -3.412 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.447 23.930 -2.501 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.082 25.441 -1.633 1.00 0.00 H new ATOM 31 N ALA A 3 -2.677 24.380 -0.567 1.00 0.00 N ATOM 32 CA ALA A 3 -1.251 24.220 -0.340 1.00 0.00 C ATOM 33 C ALA A 3 -0.986 22.971 0.501 1.00 0.00 C ATOM 34 O ALA A 3 -0.355 22.020 0.031 1.00 0.00 O ATOM 35 CB ALA A 3 -0.648 25.467 0.319 1.00 0.00 C ATOM 0 H ALA A 3 -3.069 25.205 -0.114 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.764 24.095 -1.307 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.420 25.315 0.475 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.801 26.331 -0.328 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.134 25.642 1.279 1.00 0.00 H new ATOM 41 N SER A 4 -1.449 22.980 1.749 1.00 0.00 N ATOM 42 CA SER A 4 -1.298 21.867 2.677 1.00 0.00 C ATOM 43 C SER A 4 -1.916 20.599 2.083 1.00 0.00 C ATOM 44 O SER A 4 -1.266 19.566 2.034 1.00 0.00 O ATOM 45 CB SER A 4 -1.920 22.285 4.010 1.00 0.00 C ATOM 46 OG SER A 4 -1.870 21.297 5.024 1.00 0.00 O ATOM 0 H SER A 4 -1.948 23.775 2.148 1.00 0.00 H new ATOM 0 HA SER A 4 -0.249 21.627 2.853 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.410 23.179 4.368 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.961 22.558 3.839 1.00 0.00 H new ATOM 0 HG SER A 4 -2.286 21.645 5.840 1.00 0.00 H new ATOM 52 N ASP A 5 -3.152 20.659 1.600 1.00 0.00 N ATOM 53 CA ASP A 5 -3.869 19.582 0.944 1.00 0.00 C ATOM 54 C ASP A 5 -3.152 19.081 -0.307 1.00 0.00 C ATOM 55 O ASP A 5 -3.248 17.891 -0.594 1.00 0.00 O ATOM 56 CB ASP A 5 -5.304 20.041 0.648 1.00 0.00 C ATOM 57 CG ASP A 5 -6.123 20.127 1.940 1.00 0.00 C ATOM 58 OD1 ASP A 5 -5.657 20.715 2.947 1.00 0.00 O ATOM 59 OD2 ASP A 5 -7.265 19.619 1.979 1.00 0.00 O ATOM 0 H ASP A 5 -3.709 21.512 1.662 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.904 18.725 1.617 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.286 21.014 0.158 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.778 19.345 -0.043 1.00 0.00 H new ATOM 64 N ALA A 6 -2.446 19.929 -1.070 1.00 0.00 N ATOM 65 CA ALA A 6 -1.647 19.458 -2.203 1.00 0.00 C ATOM 66 C ALA A 6 -0.523 18.565 -1.675 1.00 0.00 C ATOM 67 O ALA A 6 -0.288 17.465 -2.179 1.00 0.00 O ATOM 68 CB ALA A 6 -1.023 20.594 -3.028 1.00 0.00 C ATOM 0 H ALA A 6 -2.414 20.938 -0.922 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.323 18.916 -2.864 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.445 20.172 -3.850 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.813 21.229 -3.428 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.367 21.188 -2.392 1.00 0.00 H new ATOM 74 N LYS A 7 0.196 19.062 -0.662 1.00 0.00 N ATOM 75 CA LYS A 7 1.302 18.364 -0.019 1.00 0.00 C ATOM 76 C LYS A 7 0.804 17.024 0.509 1.00 0.00 C ATOM 77 O LYS A 7 1.292 15.968 0.112 1.00 0.00 O ATOM 78 CB LYS A 7 1.875 19.243 1.102 1.00 0.00 C ATOM 79 CG LYS A 7 3.226 18.749 1.635 1.00 0.00 C ATOM 80 CD LYS A 7 4.380 19.033 0.674 1.00 0.00 C ATOM 81 CE LYS A 7 5.673 18.536 1.321 1.00 0.00 C ATOM 82 NZ LYS A 7 6.847 18.802 0.470 1.00 0.00 N ATOM 0 H LYS A 7 0.016 19.983 -0.261 1.00 0.00 H new ATOM 0 HA LYS A 7 2.103 18.171 -0.733 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.990 20.262 0.732 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.161 19.281 1.924 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.431 19.227 2.593 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.168 17.676 1.820 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.214 18.530 -0.279 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.446 20.101 0.464 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.807 19.022 2.287 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.597 17.465 1.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.705 18.451 0.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.731 18.317 -0.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.935 19.826 0.310 1.00 0.00 H new ATOM 96 N ALA A 8 -0.206 17.081 1.370 1.00 0.00 N ATOM 97 CA ALA A 8 -0.805 15.945 2.031 1.00 0.00 C ATOM 98 C ALA A 8 -1.338 14.939 1.012 1.00 0.00 C ATOM 99 O ALA A 8 -1.224 13.744 1.259 1.00 0.00 O ATOM 100 CB ALA A 8 -1.907 16.438 2.973 1.00 0.00 C ATOM 0 H ALA A 8 -0.644 17.964 1.633 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.049 15.425 2.620 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.364 15.586 3.476 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.477 17.110 3.716 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.665 16.970 2.399 1.00 0.00 H new ATOM 106 N ALA A 9 -1.887 15.364 -0.130 1.00 0.00 N ATOM 107 CA ALA A 9 -2.335 14.464 -1.172 1.00 0.00 C ATOM 108 C ALA A 9 -1.177 13.656 -1.774 1.00 0.00 C ATOM 109 O ALA A 9 -1.342 12.471 -2.073 1.00 0.00 O ATOM 110 CB ALA A 9 -3.105 15.224 -2.254 1.00 0.00 C ATOM 0 H ALA A 9 -2.029 16.350 -0.349 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.014 13.747 -0.712 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.431 14.527 -3.026 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.975 15.707 -1.810 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.458 15.980 -2.698 1.00 0.00 H new ATOM 116 N ALA A 10 -0.002 14.266 -1.967 1.00 0.00 N ATOM 117 CA ALA A 10 1.182 13.538 -2.421 1.00 0.00 C ATOM 118 C ALA A 10 1.641 12.560 -1.338 1.00 0.00 C ATOM 119 O ALA A 10 1.966 11.410 -1.632 1.00 0.00 O ATOM 120 CB ALA A 10 2.307 14.505 -2.801 1.00 0.00 C ATOM 0 H ALA A 10 0.151 15.263 -1.815 1.00 0.00 H new ATOM 0 HA ALA A 10 0.921 12.970 -3.314 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.176 13.939 -3.135 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.969 15.159 -3.605 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.578 15.107 -1.934 1.00 0.00 H new ATOM 126 N GLU A 11 1.639 12.994 -0.080 1.00 0.00 N ATOM 127 CA GLU A 11 1.995 12.190 1.074 1.00 0.00 C ATOM 128 C GLU A 11 1.006 11.028 1.280 1.00 0.00 C ATOM 129 O GLU A 11 1.386 9.953 1.749 1.00 0.00 O ATOM 130 CB GLU A 11 2.083 13.124 2.289 1.00 0.00 C ATOM 131 CG GLU A 11 3.278 14.082 2.156 1.00 0.00 C ATOM 132 CD GLU A 11 3.497 14.931 3.405 1.00 0.00 C ATOM 133 OE1 GLU A 11 2.624 15.756 3.760 1.00 0.00 O ATOM 134 OE2 GLU A 11 4.580 14.786 4.023 1.00 0.00 O ATOM 0 H GLU A 11 1.380 13.949 0.167 1.00 0.00 H new ATOM 0 HA GLU A 11 2.964 11.714 0.922 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.160 13.697 2.380 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.184 12.534 3.200 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.180 13.505 1.952 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.119 14.738 1.300 1.00 0.00 H new ATOM 141 N LEU A 12 -0.262 11.200 0.903 1.00 0.00 N ATOM 142 CA LEU A 12 -1.287 10.174 0.916 1.00 0.00 C ATOM 143 C LEU A 12 -0.955 9.117 -0.132 1.00 0.00 C ATOM 144 O LEU A 12 -1.004 7.926 0.165 1.00 0.00 O ATOM 145 CB LEU A 12 -2.679 10.794 0.701 1.00 0.00 C ATOM 146 CG LEU A 12 -3.824 9.765 0.805 1.00 0.00 C ATOM 147 CD1 LEU A 12 -5.054 10.389 1.474 1.00 0.00 C ATOM 148 CD2 LEU A 12 -4.234 9.243 -0.576 1.00 0.00 C ATOM 0 H LEU A 12 -0.610 12.098 0.567 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.310 9.687 1.891 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.838 11.580 1.439 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.712 11.267 -0.281 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.453 8.936 1.407 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.850 9.647 1.537 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.791 10.726 2.477 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.397 11.239 0.884 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.043 8.520 -0.466 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.572 10.075 -1.194 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.379 8.762 -1.052 1.00 0.00 H new ATOM 160 N VAL A 13 -0.600 9.544 -1.345 1.00 0.00 N ATOM 161 CA VAL A 13 -0.146 8.704 -2.441 1.00 0.00 C ATOM 162 C VAL A 13 1.156 7.972 -2.088 1.00 0.00 C ATOM 163 O VAL A 13 1.323 6.825 -2.505 1.00 0.00 O ATOM 164 CB VAL A 13 -0.057 9.559 -3.708 1.00 0.00 C ATOM 165 CG1 VAL A 13 0.698 8.915 -4.869 1.00 0.00 C ATOM 166 CG2 VAL A 13 -1.461 9.893 -4.220 1.00 0.00 C ATOM 0 H VAL A 13 -0.624 10.532 -1.596 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.865 7.907 -2.630 1.00 0.00 H new ATOM 0 HB VAL A 13 0.501 10.443 -3.398 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.707 9.596 -5.720 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.722 8.702 -4.563 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.204 7.986 -5.154 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.384 10.501 -5.121 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.994 8.970 -4.449 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.006 10.446 -3.454 1.00 0.00 H new ATOM 176 N ALA A 14 2.058 8.585 -1.314 1.00 0.00 N ATOM 177 CA ALA A 14 3.266 7.942 -0.815 1.00 0.00 C ATOM 178 C ALA A 14 2.887 6.817 0.149 1.00 0.00 C ATOM 179 O ALA A 14 3.294 5.668 -0.027 1.00 0.00 O ATOM 180 CB ALA A 14 4.173 8.962 -0.122 1.00 0.00 C ATOM 0 H ALA A 14 1.963 9.556 -1.016 1.00 0.00 H new ATOM 0 HA ALA A 14 3.816 7.520 -1.656 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.070 8.462 0.244 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.455 9.740 -0.832 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.641 9.412 0.716 1.00 0.00 H new ATOM 186 N ALA A 15 2.054 7.134 1.143 1.00 0.00 N ATOM 187 CA ALA A 15 1.513 6.154 2.066 1.00 0.00 C ATOM 188 C ALA A 15 0.774 5.035 1.315 1.00 0.00 C ATOM 189 O ALA A 15 0.881 3.874 1.710 1.00 0.00 O ATOM 190 CB ALA A 15 0.622 6.866 3.087 1.00 0.00 C ATOM 0 H ALA A 15 1.738 8.087 1.325 1.00 0.00 H new ATOM 0 HA ALA A 15 2.326 5.668 2.605 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.212 6.135 3.784 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.212 7.600 3.636 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.193 7.371 2.569 1.00 0.00 H new ATOM 196 N ASN A 16 0.063 5.358 0.230 1.00 0.00 N ATOM 197 CA ASN A 16 -0.594 4.403 -0.663 1.00 0.00 C ATOM 198 C ASN A 16 0.420 3.517 -1.372 1.00 0.00 C ATOM 199 O ASN A 16 0.205 2.313 -1.453 1.00 0.00 O ATOM 200 CB ASN A 16 -1.475 5.109 -1.712 1.00 0.00 C ATOM 201 CG ASN A 16 -2.856 5.521 -1.224 1.00 0.00 C ATOM 202 OD1 ASN A 16 -3.306 5.135 -0.149 1.00 0.00 O ATOM 203 ND2 ASN A 16 -3.579 6.287 -2.016 1.00 0.00 N ATOM 0 H ASN A 16 -0.075 6.326 -0.059 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.232 3.783 -0.034 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.951 5.998 -2.065 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.593 4.447 -2.570 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.520 6.564 -1.738 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.197 6.603 -2.907 1.00 0.00 H new ATOM 210 N ALA A 17 1.517 4.084 -1.882 1.00 0.00 N ATOM 211 CA ALA A 17 2.564 3.336 -2.565 1.00 0.00 C ATOM 212 C ALA A 17 3.117 2.251 -1.644 1.00 0.00 C ATOM 213 O ALA A 17 3.299 1.109 -2.079 1.00 0.00 O ATOM 214 CB ALA A 17 3.676 4.284 -3.031 1.00 0.00 C ATOM 0 H ALA A 17 1.700 5.086 -1.829 1.00 0.00 H new ATOM 0 HA ALA A 17 2.141 2.853 -3.446 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.452 3.712 -3.540 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.261 5.023 -3.717 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.106 4.792 -2.168 1.00 0.00 H new ATOM 220 N LYS A 18 3.364 2.595 -0.374 1.00 0.00 N ATOM 221 CA LYS A 18 3.775 1.621 0.627 1.00 0.00 C ATOM 222 C LYS A 18 2.665 0.606 0.846 1.00 0.00 C ATOM 223 O LYS A 18 2.886 -0.588 0.685 1.00 0.00 O ATOM 224 CB LYS A 18 4.150 2.309 1.946 1.00 0.00 C ATOM 225 CG LYS A 18 4.867 1.343 2.906 1.00 0.00 C ATOM 226 CD LYS A 18 6.303 1.000 2.478 1.00 0.00 C ATOM 227 CE LYS A 18 6.733 -0.315 3.134 1.00 0.00 C ATOM 228 NZ LYS A 18 7.903 -0.912 2.462 1.00 0.00 N ATOM 0 H LYS A 18 3.284 3.548 -0.020 1.00 0.00 H new ATOM 0 HA LYS A 18 4.661 1.102 0.262 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.795 3.164 1.741 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.250 2.696 2.424 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.890 1.785 3.902 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.289 0.422 2.979 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.359 0.912 1.393 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.981 1.802 2.768 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.970 -0.136 4.183 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.902 -1.020 3.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.161 -1.800 2.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.670 -1.107 1.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.704 -0.250 2.507 1.00 0.00 H new ATOM 242 N ALA A 19 1.485 1.090 1.228 1.00 0.00 N ATOM 243 CA ALA A 19 0.337 0.284 1.604 1.00 0.00 C ATOM 244 C ALA A 19 -0.016 -0.769 0.557 1.00 0.00 C ATOM 245 O ALA A 19 -0.386 -1.885 0.930 1.00 0.00 O ATOM 246 CB ALA A 19 -0.886 1.170 1.858 1.00 0.00 C ATOM 0 H ALA A 19 1.301 2.092 1.285 1.00 0.00 H new ATOM 0 HA ALA A 19 0.618 -0.237 2.519 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.735 0.547 2.138 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.667 1.869 2.665 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.127 1.726 0.952 1.00 0.00 H new ATOM 252 N ALA A 20 0.066 -0.413 -0.726 1.00 0.00 N ATOM 253 CA ALA A 20 -0.155 -1.302 -1.851 1.00 0.00 C ATOM 254 C ALA A 20 0.917 -2.385 -1.861 1.00 0.00 C ATOM 255 O ALA A 20 0.585 -3.566 -1.833 1.00 0.00 O ATOM 256 CB ALA A 20 -0.145 -0.496 -3.153 1.00 0.00 C ATOM 0 H ALA A 20 0.297 0.538 -1.013 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.128 -1.785 -1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.311 -1.166 -3.997 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.936 0.253 -3.123 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.819 -0.001 -3.267 1.00 0.00 H new ATOM 262 N ALA A 21 2.200 -2.010 -1.862 1.00 0.00 N ATOM 263 CA ALA A 21 3.280 -2.987 -1.887 1.00 0.00 C ATOM 264 C ALA A 21 3.249 -3.905 -0.662 1.00 0.00 C ATOM 265 O ALA A 21 3.589 -5.082 -0.774 1.00 0.00 O ATOM 266 CB ALA A 21 4.630 -2.275 -2.018 1.00 0.00 C ATOM 0 H ALA A 21 2.510 -1.038 -1.846 1.00 0.00 H new ATOM 0 HA ALA A 21 3.138 -3.626 -2.759 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.431 -3.014 -2.036 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.649 -1.697 -2.942 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.772 -1.606 -1.169 1.00 0.00 H new ATOM 272 N GLU A 22 2.834 -3.394 0.491 1.00 0.00 N ATOM 273 CA GLU A 22 2.620 -4.123 1.726 1.00 0.00 C ATOM 274 C GLU A 22 1.477 -5.129 1.573 1.00 0.00 C ATOM 275 O GLU A 22 1.612 -6.289 1.967 1.00 0.00 O ATOM 276 CB GLU A 22 2.349 -3.124 2.856 1.00 0.00 C ATOM 277 CG GLU A 22 3.646 -2.522 3.409 1.00 0.00 C ATOM 278 CD GLU A 22 4.337 -3.405 4.455 1.00 0.00 C ATOM 279 OE1 GLU A 22 4.541 -4.617 4.216 1.00 0.00 O ATOM 280 OE2 GLU A 22 4.743 -2.866 5.512 1.00 0.00 O ATOM 0 H GLU A 22 2.627 -2.400 0.590 1.00 0.00 H new ATOM 0 HA GLU A 22 3.514 -4.696 1.973 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.706 -2.325 2.488 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.808 -3.623 3.660 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.335 -2.345 2.583 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.425 -1.552 3.854 1.00 0.00 H new ATOM 287 N LEU A 23 0.354 -4.707 0.988 1.00 0.00 N ATOM 288 CA LEU A 23 -0.797 -5.552 0.725 1.00 0.00 C ATOM 289 C LEU A 23 -0.422 -6.675 -0.240 1.00 0.00 C ATOM 290 O LEU A 23 -0.718 -7.839 0.017 1.00 0.00 O ATOM 291 CB LEU A 23 -1.980 -4.702 0.235 1.00 0.00 C ATOM 292 CG LEU A 23 -3.300 -5.499 0.161 1.00 0.00 C ATOM 293 CD1 LEU A 23 -4.489 -4.619 0.567 1.00 0.00 C ATOM 294 CD2 LEU A 23 -3.564 -6.038 -1.247 1.00 0.00 C ATOM 0 H LEU A 23 0.224 -3.744 0.679 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.119 -6.032 1.649 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.112 -3.851 0.904 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.748 -4.299 -0.751 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.195 -6.337 0.850 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.409 -5.201 0.508 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.348 -4.266 1.589 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.556 -3.764 -0.106 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.502 -6.592 -1.254 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.628 -5.206 -1.949 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.750 -6.700 -1.542 1.00 0.00 H new ATOM 306 N VAL A 24 0.277 -6.346 -1.325 1.00 0.00 N ATOM 307 CA VAL A 24 0.768 -7.301 -2.309 1.00 0.00 C ATOM 308 C VAL A 24 1.776 -8.260 -1.656 1.00 0.00 C ATOM 309 O VAL A 24 1.809 -9.433 -2.029 1.00 0.00 O ATOM 310 CB VAL A 24 1.334 -6.532 -3.511 1.00 0.00 C ATOM 311 CG1 VAL A 24 1.995 -7.445 -4.555 1.00 0.00 C ATOM 312 CG2 VAL A 24 0.244 -5.707 -4.222 1.00 0.00 C ATOM 0 H VAL A 24 0.522 -5.381 -1.547 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.041 -7.928 -2.683 1.00 0.00 H new ATOM 0 HB VAL A 24 2.094 -5.874 -3.090 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.375 -6.840 -5.379 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.820 -7.988 -4.093 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.260 -8.155 -4.935 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.682 -5.177 -5.067 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.541 -6.373 -4.579 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.181 -4.987 -3.523 1.00 0.00 H new ATOM 322 N ALA A 25 2.558 -7.817 -0.665 1.00 0.00 N ATOM 323 CA ALA A 25 3.456 -8.677 0.088 1.00 0.00 C ATOM 324 C ALA A 25 2.689 -9.668 0.969 1.00 0.00 C ATOM 325 O ALA A 25 3.117 -10.819 1.088 1.00 0.00 O ATOM 326 CB ALA A 25 4.450 -7.846 0.901 1.00 0.00 C ATOM 0 H ALA A 25 2.580 -6.842 -0.366 1.00 0.00 H new ATOM 0 HA ALA A 25 4.026 -9.270 -0.627 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.112 -8.511 1.456 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.041 -7.225 0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.907 -7.209 1.599 1.00 0.00 H new ATOM 332 N ALA A 26 1.574 -9.261 1.584 1.00 0.00 N ATOM 333 CA ALA A 26 0.726 -10.181 2.327 1.00 0.00 C ATOM 334 C ALA A 26 0.105 -11.185 1.362 1.00 0.00 C ATOM 335 O ALA A 26 0.181 -12.394 1.581 1.00 0.00 O ATOM 336 CB ALA A 26 -0.360 -9.439 3.115 1.00 0.00 C ATOM 0 H ALA A 26 1.242 -8.296 1.578 1.00 0.00 H new ATOM 0 HA ALA A 26 1.342 -10.710 3.054 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.973 -10.159 3.657 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.108 -8.755 3.823 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.988 -8.874 2.426 1.00 0.00 H new ATOM 342 N ASN A 27 -0.453 -10.676 0.262 1.00 0.00 N ATOM 343 CA ASN A 27 -0.991 -11.466 -0.837 1.00 0.00 C ATOM 344 C ASN A 27 0.036 -12.477 -1.324 1.00 0.00 C ATOM 345 O ASN A 27 -0.337 -13.610 -1.601 1.00 0.00 O ATOM 346 CB ASN A 27 -1.422 -10.550 -1.998 1.00 0.00 C ATOM 347 CG ASN A 27 -2.784 -9.892 -1.830 1.00 0.00 C ATOM 348 OD1 ASN A 27 -3.570 -10.222 -0.945 1.00 0.00 O ATOM 349 ND2 ASN A 27 -3.124 -8.963 -2.703 1.00 0.00 N ATOM 0 H ASN A 27 -0.544 -9.671 0.111 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.865 -12.006 -0.472 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.672 -9.769 -2.122 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.429 -11.134 -2.918 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.040 -8.518 -2.644 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.471 -8.690 -3.437 1.00 0.00 H new ATOM 356 N ALA A 28 1.320 -12.111 -1.392 1.00 0.00 N ATOM 357 CA ALA A 28 2.375 -13.018 -1.808 1.00 0.00 C ATOM 358 C ALA A 28 2.395 -14.255 -0.920 1.00 0.00 C ATOM 359 O ALA A 28 2.392 -15.377 -1.437 1.00 0.00 O ATOM 360 CB ALA A 28 3.744 -12.336 -1.809 1.00 0.00 C ATOM 0 H ALA A 28 1.649 -11.174 -1.158 1.00 0.00 H new ATOM 0 HA ALA A 28 2.161 -13.322 -2.832 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.505 -13.049 -2.126 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.729 -11.491 -2.497 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.975 -11.982 -0.804 1.00 0.00 H new ATOM 366 N LYS A 29 2.408 -14.052 0.402 1.00 0.00 N ATOM 367 CA LYS A 29 2.444 -15.147 1.354 1.00 0.00 C ATOM 368 C LYS A 29 1.180 -15.974 1.225 1.00 0.00 C ATOM 369 O LYS A 29 1.255 -17.181 1.003 1.00 0.00 O ATOM 370 CB LYS A 29 2.603 -14.618 2.783 1.00 0.00 C ATOM 371 CG LYS A 29 2.995 -15.698 3.810 1.00 0.00 C ATOM 372 CD LYS A 29 4.319 -16.421 3.507 1.00 0.00 C ATOM 373 CE LYS A 29 4.136 -17.702 2.677 1.00 0.00 C ATOM 374 NZ LYS A 29 5.418 -18.156 2.103 1.00 0.00 N ATOM 0 H LYS A 29 2.394 -13.127 0.831 1.00 0.00 H new ATOM 0 HA LYS A 29 3.305 -15.779 1.135 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.361 -13.835 2.787 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.666 -14.157 3.095 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.066 -15.236 4.794 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.196 -16.438 3.862 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.982 -15.741 2.972 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.811 -16.672 4.447 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.717 -18.488 3.305 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.420 -17.520 1.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.263 -19.022 1.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.804 -17.414 1.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.092 -18.353 2.870 1.00 0.00 H new ATOM 388 N ALA A 30 0.034 -15.312 1.375 1.00 0.00 N ATOM 389 CA ALA A 30 -1.264 -15.935 1.406 1.00 0.00 C ATOM 390 C ALA A 30 -1.534 -16.770 0.158 1.00 0.00 C ATOM 391 O ALA A 30 -2.096 -17.858 0.275 1.00 0.00 O ATOM 392 CB ALA A 30 -2.349 -14.877 1.594 1.00 0.00 C ATOM 0 H ALA A 30 -0.005 -14.298 1.480 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.280 -16.619 2.254 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.327 -15.358 1.616 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.183 -14.349 2.533 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.313 -14.168 0.767 1.00 0.00 H new ATOM 398 N ALA A 31 -1.119 -16.285 -1.012 1.00 0.00 N ATOM 399 CA ALA A 31 -1.256 -16.975 -2.279 1.00 0.00 C ATOM 400 C ALA A 31 -0.458 -18.275 -2.284 1.00 0.00 C ATOM 401 O ALA A 31 -0.993 -19.314 -2.673 1.00 0.00 O ATOM 402 CB ALA A 31 -0.776 -16.051 -3.397 1.00 0.00 C ATOM 0 H ALA A 31 -0.666 -15.375 -1.099 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.304 -17.232 -2.436 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.874 -16.559 -4.356 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.380 -15.144 -3.404 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.269 -15.790 -3.230 1.00 0.00 H new ATOM 408 N ALA A 32 0.813 -18.222 -1.871 1.00 0.00 N ATOM 409 CA ALA A 32 1.685 -19.377 -1.797 1.00 0.00 C ATOM 410 C ALA A 32 1.119 -20.413 -0.821 1.00 0.00 C ATOM 411 O ALA A 32 1.098 -21.606 -1.126 1.00 0.00 O ATOM 412 CB ALA A 32 3.099 -18.938 -1.397 1.00 0.00 C ATOM 0 H ALA A 32 1.263 -17.356 -1.576 1.00 0.00 H new ATOM 0 HA ALA A 32 1.742 -19.848 -2.778 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.749 -19.811 -1.343 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.487 -18.241 -2.140 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.066 -18.449 -0.423 1.00 0.00 H new ATOM 418 N GLU A 33 0.643 -19.954 0.335 1.00 0.00 N ATOM 419 CA GLU A 33 -0.011 -20.745 1.366 1.00 0.00 C ATOM 420 C GLU A 33 -1.275 -21.417 0.817 1.00 0.00 C ATOM 421 O GLU A 33 -1.498 -22.604 1.058 1.00 0.00 O ATOM 422 CB GLU A 33 -0.328 -19.796 2.535 1.00 0.00 C ATOM 423 CG GLU A 33 0.897 -19.521 3.419 1.00 0.00 C ATOM 424 CD GLU A 33 1.288 -20.719 4.284 1.00 0.00 C ATOM 425 OE1 GLU A 33 0.442 -21.213 5.064 1.00 0.00 O ATOM 426 OE2 GLU A 33 2.473 -21.112 4.242 1.00 0.00 O ATOM 0 H GLU A 33 0.709 -18.968 0.587 1.00 0.00 H new ATOM 0 HA GLU A 33 0.638 -21.551 1.709 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.706 -18.853 2.141 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.122 -20.228 3.144 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.741 -19.245 2.786 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.689 -18.667 4.063 1.00 0.00 H new ATOM 433 N ALA A 34 -2.089 -20.687 0.048 1.00 0.00 N ATOM 434 CA ALA A 34 -3.294 -21.223 -0.567 1.00 0.00 C ATOM 435 C ALA A 34 -2.949 -22.325 -1.571 1.00 0.00 C ATOM 436 O ALA A 34 -3.628 -23.353 -1.588 1.00 0.00 O ATOM 437 CB ALA A 34 -4.104 -20.102 -1.229 1.00 0.00 C ATOM 0 H ALA A 34 -1.924 -19.703 -0.163 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.911 -21.668 0.214 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.001 -20.521 -1.684 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.388 -19.366 -0.477 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.499 -19.621 -1.997 1.00 0.00 H new ATOM 443 N VAL A 35 -1.906 -22.138 -2.387 1.00 0.00 N ATOM 444 CA VAL A 35 -1.469 -23.155 -3.341 1.00 0.00 C ATOM 445 C VAL A 35 -0.935 -24.382 -2.602 1.00 0.00 C ATOM 446 O VAL A 35 -1.275 -25.499 -2.985 1.00 0.00 O ATOM 447 CB VAL A 35 -0.467 -22.575 -4.363 1.00 0.00 C ATOM 448 CG1 VAL A 35 0.132 -23.656 -5.273 1.00 0.00 C ATOM 449 CG2 VAL A 35 -1.165 -21.556 -5.274 1.00 0.00 C ATOM 0 H VAL A 35 -1.348 -21.285 -2.403 1.00 0.00 H new ATOM 0 HA VAL A 35 -2.328 -23.486 -3.924 1.00 0.00 H new ATOM 0 HB VAL A 35 0.328 -22.112 -3.778 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.830 -23.197 -5.973 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.659 -24.392 -4.666 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.667 -24.148 -5.827 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.447 -21.155 -5.989 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.978 -22.045 -5.811 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.567 -20.743 -4.670 1.00 0.00 H new ATOM 459 N ALA A 36 -0.169 -24.199 -1.523 1.00 0.00 N ATOM 460 CA ALA A 36 0.303 -25.304 -0.691 1.00 0.00 C ATOM 461 C ALA A 36 -0.895 -26.109 -0.175 1.00 0.00 C ATOM 462 O ALA A 36 -0.941 -27.330 -0.316 1.00 0.00 O ATOM 463 CB ALA A 36 1.181 -24.778 0.451 1.00 0.00 C ATOM 0 H ALA A 36 0.140 -23.281 -1.204 1.00 0.00 H new ATOM 0 HA ALA A 36 0.923 -25.973 -1.288 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.524 -25.614 1.061 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.042 -24.254 0.036 1.00 0.00 H new ATOM 0 HB3 ALA A 36 0.602 -24.092 1.069 1.00 0.00 H new ATOM 469 N ARG A 37 -1.915 -25.432 0.359 1.00 0.00 N ATOM 470 CA ARG A 37 -3.175 -26.051 0.777 1.00 0.00 C ATOM 471 C ARG A 37 -4.050 -26.509 -0.404 1.00 0.00 C ATOM 472 O ARG A 37 -5.171 -26.974 -0.176 1.00 0.00 O ATOM 473 CB ARG A 37 -3.932 -25.072 1.695 1.00 0.00 C ATOM 474 CG ARG A 37 -3.376 -25.097 3.124 1.00 0.00 C ATOM 475 CD ARG A 37 -4.270 -24.274 4.058 1.00 0.00 C ATOM 476 NE ARG A 37 -4.052 -24.638 5.465 1.00 0.00 N ATOM 477 CZ ARG A 37 -3.169 -24.096 6.308 1.00 0.00 C ATOM 478 NH1 ARG A 37 -2.307 -23.170 5.893 1.00 0.00 N ATOM 479 NH2 ARG A 37 -3.155 -24.497 7.573 1.00 0.00 N ATOM 0 H ARG A 37 -1.888 -24.424 0.515 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.936 -26.963 1.325 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.857 -24.062 1.292 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.991 -25.331 1.711 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.316 -26.125 3.480 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.362 -24.697 3.134 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.065 -23.213 3.919 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -5.316 -24.433 3.797 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.638 -25.385 5.838 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.315 -22.865 4.920 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -1.639 -22.765 6.549 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.813 -25.210 7.889 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.487 -24.093 8.229 1.00 0.00 H new HETATM 493 N NH2 A 38 -3.621 -26.382 -1.655 1.00 0.00 N TER 496 NH2 A 38