USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 194 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 14 LYS NZ :NH3+ 176:sc= -1.21 (180deg=-1.22) USER MOD Set 1.2: A 17 LYS NZ :NH3+ -143:sc=-0.00978 (180deg=0) USER MOD Single : A 1 SER N :NH3+ 180:sc= -0.141 (180deg=-0.141) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -33:sc= 0.076! USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 69:sc= 0.806 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 2.101 -17.521 0.802 1.00 0.00 N ATOM 8 CA SER A 1 3.239 -16.623 0.951 1.00 0.00 C ATOM 9 C SER A 1 3.700 -16.103 -0.408 1.00 0.00 C ATOM 10 O SER A 1 4.620 -15.289 -0.489 1.00 0.00 O ATOM 11 CB SER A 1 4.393 -17.356 1.636 1.00 0.00 C ATOM 12 OG SER A 1 4.693 -16.711 2.866 1.00 0.00 O ATOM 0 H1 SER A 1 1.804 -17.863 1.738 1.00 0.00 H new ATOM 0 H2 SER A 1 1.313 -17.012 0.353 1.00 0.00 H new ATOM 0 H3 SER A 1 2.373 -18.330 0.208 1.00 0.00 H new ATOM 0 HA SER A 1 2.929 -15.775 1.562 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.123 -18.397 1.814 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.271 -17.360 0.990 1.00 0.00 H new ATOM 0 HG SER A 1 5.431 -17.179 3.309 1.00 0.00 H new ATOM 18 N ASP A 2 3.062 -16.580 -1.472 1.00 0.00 N ATOM 19 CA ASP A 2 3.428 -16.153 -2.817 1.00 0.00 C ATOM 20 C ASP A 2 3.371 -14.633 -2.935 1.00 0.00 C ATOM 21 O ASP A 2 4.208 -14.022 -3.599 1.00 0.00 O ATOM 22 CB ASP A 2 2.480 -16.780 -3.841 1.00 0.00 C ATOM 23 CG ASP A 2 2.270 -18.257 -3.525 1.00 0.00 C ATOM 24 OD1 ASP A 2 1.436 -18.550 -2.683 1.00 0.00 O ATOM 25 OD2 ASP A 2 2.945 -19.073 -4.129 1.00 0.00 O ATOM 0 H ASP A 2 2.298 -17.254 -1.431 1.00 0.00 H new ATOM 0 HA ASP A 2 4.448 -16.483 -3.015 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.523 -16.258 -3.830 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.891 -16.670 -4.844 1.00 0.00 H new ATOM 30 N ALA A 3 2.380 -14.028 -2.287 1.00 0.00 N ATOM 31 CA ALA A 3 2.227 -12.577 -2.328 1.00 0.00 C ATOM 32 C ALA A 3 3.465 -11.885 -1.767 1.00 0.00 C ATOM 33 O ALA A 3 3.662 -10.687 -1.967 1.00 0.00 O ATOM 34 CB ALA A 3 0.996 -12.156 -1.523 1.00 0.00 C ATOM 0 H ALA A 3 1.676 -14.515 -1.732 1.00 0.00 H new ATOM 0 HA ALA A 3 2.101 -12.278 -3.368 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.891 -11.072 -1.560 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.107 -12.622 -1.948 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.112 -12.474 -0.487 1.00 0.00 H new ATOM 40 N ALA A 4 4.296 -12.645 -1.060 1.00 0.00 N ATOM 41 CA ALA A 4 5.510 -12.090 -0.472 1.00 0.00 C ATOM 42 C ALA A 4 6.400 -11.485 -1.554 1.00 0.00 C ATOM 43 O ALA A 4 7.257 -10.649 -1.273 1.00 0.00 O ATOM 44 CB ALA A 4 6.277 -13.182 0.273 1.00 0.00 C ATOM 0 H ALA A 4 4.153 -13.639 -0.881 1.00 0.00 H new ATOM 0 HA ALA A 4 5.226 -11.306 0.230 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.182 -12.758 0.709 1.00 0.00 H new ATOM 0 HB2 ALA A 4 5.650 -13.591 1.065 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.547 -13.976 -0.423 1.00 0.00 H new ATOM 50 N VAL A 5 6.195 -11.915 -2.791 1.00 0.00 N ATOM 51 CA VAL A 5 6.986 -11.407 -3.900 1.00 0.00 C ATOM 52 C VAL A 5 6.811 -9.899 -4.026 1.00 0.00 C ATOM 53 O VAL A 5 7.770 -9.176 -4.296 1.00 0.00 O ATOM 54 CB VAL A 5 6.559 -12.086 -5.203 1.00 0.00 C ATOM 55 CG1 VAL A 5 7.018 -13.545 -5.191 1.00 0.00 C ATOM 56 CG2 VAL A 5 5.035 -12.034 -5.332 1.00 0.00 C ATOM 0 H VAL A 5 5.493 -12.609 -3.050 1.00 0.00 H new ATOM 0 HA VAL A 5 8.036 -11.627 -3.708 1.00 0.00 H new ATOM 0 HB VAL A 5 7.013 -11.567 -6.047 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.714 -14.030 -6.119 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.103 -13.584 -5.100 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.564 -14.062 -4.346 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.732 -12.518 -6.260 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.580 -12.552 -4.488 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.706 -10.995 -5.340 1.00 0.00 H new ATOM 66 N ASP A 6 5.585 -9.425 -3.816 1.00 0.00 N ATOM 67 CA ASP A 6 5.322 -7.995 -3.901 1.00 0.00 C ATOM 68 C ASP A 6 6.143 -7.261 -2.852 1.00 0.00 C ATOM 69 O ASP A 6 6.728 -6.211 -3.122 1.00 0.00 O ATOM 70 CB ASP A 6 3.834 -7.717 -3.679 1.00 0.00 C ATOM 71 CG ASP A 6 3.173 -7.334 -4.999 1.00 0.00 C ATOM 72 OD1 ASP A 6 2.787 -8.232 -5.728 1.00 0.00 O ATOM 73 OD2 ASP A 6 3.061 -6.147 -5.261 1.00 0.00 O ATOM 0 H ASP A 6 4.773 -10.000 -3.590 1.00 0.00 H new ATOM 0 HA ASP A 6 5.602 -7.642 -4.894 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.349 -8.600 -3.262 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.710 -6.913 -2.954 1.00 0.00 H new ATOM 78 N THR A 7 6.207 -7.844 -1.660 1.00 0.00 N ATOM 79 CA THR A 7 6.987 -7.261 -0.579 1.00 0.00 C ATOM 80 C THR A 7 8.456 -7.234 -0.973 1.00 0.00 C ATOM 81 O THR A 7 9.185 -6.297 -0.646 1.00 0.00 O ATOM 82 CB THR A 7 6.804 -8.064 0.713 1.00 0.00 C ATOM 83 OG1 THR A 7 7.261 -9.393 0.517 1.00 0.00 O ATOM 84 CG2 THR A 7 5.323 -8.082 1.096 1.00 0.00 C ATOM 0 H THR A 7 5.731 -8.714 -1.420 1.00 0.00 H new ATOM 0 HA THR A 7 6.639 -6.243 -0.401 1.00 0.00 H new ATOM 0 HB THR A 7 7.380 -7.600 1.513 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.094 -9.663 -0.410 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.192 -8.653 2.015 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.975 -7.061 1.250 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.746 -8.545 0.296 1.00 0.00 H new ATOM 92 N SER A 8 8.880 -8.278 -1.683 1.00 0.00 N ATOM 93 CA SER A 8 10.266 -8.376 -2.126 1.00 0.00 C ATOM 94 C SER A 8 10.735 -7.047 -2.709 1.00 0.00 C ATOM 95 O SER A 8 11.936 -6.816 -2.867 1.00 0.00 O ATOM 96 CB SER A 8 10.397 -9.474 -3.183 1.00 0.00 C ATOM 97 OG SER A 8 11.529 -10.280 -2.882 1.00 0.00 O ATOM 0 H SER A 8 8.288 -9.061 -1.961 1.00 0.00 H new ATOM 0 HA SER A 8 10.889 -8.623 -1.266 1.00 0.00 H new ATOM 0 HB2 SER A 8 9.495 -10.086 -3.203 1.00 0.00 H new ATOM 0 HB3 SER A 8 10.504 -9.031 -4.173 1.00 0.00 H new ATOM 0 HG SER A 8 11.616 -10.986 -3.556 1.00 0.00 H new ATOM 103 N SER A 9 9.782 -6.177 -3.026 1.00 0.00 N ATOM 104 CA SER A 9 10.110 -4.872 -3.592 1.00 0.00 C ATOM 105 C SER A 9 11.203 -4.193 -2.774 1.00 0.00 C ATOM 106 O SER A 9 11.844 -3.250 -3.238 1.00 0.00 O ATOM 107 CB SER A 9 8.865 -3.986 -3.615 1.00 0.00 C ATOM 108 OG SER A 9 8.286 -4.025 -4.912 1.00 0.00 O ATOM 0 H SER A 9 8.784 -6.349 -2.902 1.00 0.00 H new ATOM 0 HA SER A 9 10.471 -5.019 -4.610 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.145 -4.331 -2.872 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.129 -2.961 -3.352 1.00 0.00 H new ATOM 0 HG SER A 9 7.486 -3.459 -4.930 1.00 0.00 H new ATOM 114 N GLU A 10 11.409 -4.678 -1.554 1.00 0.00 N ATOM 115 CA GLU A 10 12.427 -4.111 -0.678 1.00 0.00 C ATOM 116 C GLU A 10 13.825 -4.427 -1.202 1.00 0.00 C ATOM 117 O GLU A 10 14.749 -3.625 -1.059 1.00 0.00 O ATOM 118 CB GLU A 10 12.268 -4.672 0.738 1.00 0.00 C ATOM 119 CG GLU A 10 12.051 -3.524 1.726 1.00 0.00 C ATOM 120 CD GLU A 10 11.838 -4.078 3.130 1.00 0.00 C ATOM 121 OE1 GLU A 10 12.709 -4.788 3.604 1.00 0.00 O ATOM 122 OE2 GLU A 10 10.807 -3.784 3.712 1.00 0.00 O ATOM 0 H GLU A 10 10.888 -5.457 -1.152 1.00 0.00 H new ATOM 0 HA GLU A 10 12.299 -3.029 -0.656 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.424 -5.360 0.774 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.155 -5.241 1.016 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.913 -2.857 1.716 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.187 -2.932 1.425 1.00 0.00 H new ATOM 129 N ILE A 11 13.973 -5.600 -1.808 1.00 0.00 N ATOM 130 CA ILE A 11 15.263 -6.016 -2.347 1.00 0.00 C ATOM 131 C ILE A 11 16.404 -5.434 -1.514 1.00 0.00 C ATOM 132 O ILE A 11 16.698 -5.921 -0.422 1.00 0.00 O ATOM 133 CB ILE A 11 15.399 -5.558 -3.801 1.00 0.00 C ATOM 134 CG1 ILE A 11 14.519 -4.328 -4.032 1.00 0.00 C ATOM 135 CG2 ILE A 11 14.954 -6.685 -4.736 1.00 0.00 C ATOM 136 CD1 ILE A 11 14.688 -3.842 -5.473 1.00 0.00 C ATOM 0 H ILE A 11 13.221 -6.276 -1.938 1.00 0.00 H new ATOM 0 HA ILE A 11 15.318 -7.104 -2.307 1.00 0.00 H new ATOM 0 HB ILE A 11 16.439 -5.306 -4.006 1.00 0.00 H new ATOM 0 HG12 ILE A 11 13.475 -4.574 -3.840 1.00 0.00 H new ATOM 0 HG13 ILE A 11 14.793 -3.536 -3.335 1.00 0.00 H new ATOM 0 HG21 ILE A 11 15.051 -6.358 -5.771 1.00 0.00 H new ATOM 0 HG22 ILE A 11 15.580 -7.562 -4.572 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.914 -6.938 -4.531 1.00 0.00 H new ATOM 0 HD11 ILE A 11 14.061 -2.966 -5.637 1.00 0.00 H new ATOM 0 HD12 ILE A 11 15.731 -3.580 -5.649 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.392 -4.634 -6.161 1.00 0.00 H new ATOM 148 N THR A 12 17.043 -4.391 -2.037 1.00 0.00 N ATOM 149 CA THR A 12 18.152 -3.756 -1.331 1.00 0.00 C ATOM 150 C THR A 12 18.246 -2.277 -1.693 1.00 0.00 C ATOM 151 O THR A 12 19.333 -1.758 -1.947 1.00 0.00 O ATOM 152 CB THR A 12 19.466 -4.458 -1.687 1.00 0.00 C ATOM 153 OG1 THR A 12 20.175 -3.682 -2.643 1.00 0.00 O ATOM 154 CG2 THR A 12 19.165 -5.839 -2.272 1.00 0.00 C ATOM 0 H THR A 12 16.815 -3.971 -2.938 1.00 0.00 H new ATOM 0 HA THR A 12 17.972 -3.842 -0.259 1.00 0.00 H new ATOM 0 HB THR A 12 20.073 -4.569 -0.788 1.00 0.00 H new ATOM 0 HG1 THR A 12 20.492 -2.855 -2.223 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.100 -6.339 -2.525 1.00 0.00 H new ATOM 0 HG22 THR A 12 18.623 -6.435 -1.538 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.557 -5.729 -3.170 1.00 0.00 H new ATOM 162 N THR A 13 17.101 -1.604 -1.713 1.00 0.00 N ATOM 163 CA THR A 13 17.069 -0.185 -2.041 1.00 0.00 C ATOM 164 C THR A 13 17.305 0.661 -0.796 1.00 0.00 C ATOM 165 O THR A 13 18.153 1.553 -0.789 1.00 0.00 O ATOM 166 CB THR A 13 15.720 0.180 -2.662 1.00 0.00 C ATOM 167 OG1 THR A 13 15.641 -0.365 -3.972 1.00 0.00 O ATOM 168 CG2 THR A 13 15.583 1.700 -2.730 1.00 0.00 C ATOM 0 H THR A 13 16.190 -2.015 -1.508 1.00 0.00 H new ATOM 0 HA THR A 13 17.864 0.018 -2.758 1.00 0.00 H new ATOM 0 HB THR A 13 14.915 -0.227 -2.050 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.776 -0.134 -4.371 1.00 0.00 H new ATOM 0 HG21 THR A 13 14.621 1.959 -3.173 1.00 0.00 H new ATOM 0 HG22 THR A 13 15.643 2.116 -1.724 1.00 0.00 H new ATOM 0 HG23 THR A 13 16.386 2.111 -3.342 1.00 0.00 H new ATOM 176 N LYS A 14 16.550 0.372 0.258 1.00 0.00 N ATOM 177 CA LYS A 14 16.688 1.113 1.506 1.00 0.00 C ATOM 178 C LYS A 14 17.964 0.698 2.227 1.00 0.00 C ATOM 179 O LYS A 14 18.598 1.508 2.904 1.00 0.00 O ATOM 180 CB LYS A 14 15.478 0.850 2.403 1.00 0.00 C ATOM 181 CG LYS A 14 15.666 1.564 3.742 1.00 0.00 C ATOM 182 CD LYS A 14 14.297 1.851 4.359 1.00 0.00 C ATOM 183 CE LYS A 14 14.477 2.428 5.764 1.00 0.00 C ATOM 184 NZ LYS A 14 15.909 2.328 6.161 1.00 0.00 N ATOM 0 H LYS A 14 15.843 -0.363 0.274 1.00 0.00 H new ATOM 0 HA LYS A 14 16.742 2.178 1.278 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.569 1.202 1.916 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.359 -0.221 2.564 1.00 0.00 H new ATOM 0 HG2 LYS A 14 16.259 0.946 4.416 1.00 0.00 H new ATOM 0 HG3 LYS A 14 16.214 2.495 3.597 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.746 2.554 3.734 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.708 0.935 4.404 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.154 3.469 5.786 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.853 1.886 6.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 16.045 2.781 7.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 16.183 1.327 6.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.500 2.807 5.452 1.00 0.00 H new ATOM 198 N ASP A 15 18.343 -0.563 2.064 1.00 0.00 N ATOM 199 CA ASP A 15 19.553 -1.072 2.691 1.00 0.00 C ATOM 200 C ASP A 15 20.764 -0.316 2.168 1.00 0.00 C ATOM 201 O ASP A 15 21.733 -0.087 2.891 1.00 0.00 O ATOM 202 CB ASP A 15 19.713 -2.553 2.376 1.00 0.00 C ATOM 203 CG ASP A 15 19.085 -3.398 3.480 1.00 0.00 C ATOM 204 OD1 ASP A 15 19.087 -2.951 4.614 1.00 0.00 O ATOM 205 OD2 ASP A 15 18.611 -4.480 3.173 1.00 0.00 O ATOM 0 H ASP A 15 17.833 -1.248 1.506 1.00 0.00 H new ATOM 0 HA ASP A 15 19.476 -0.934 3.770 1.00 0.00 H new ATOM 0 HB2 ASP A 15 19.241 -2.782 1.420 1.00 0.00 H new ATOM 0 HB3 ASP A 15 20.770 -2.799 2.277 1.00 0.00 H new ATOM 210 N LEU A 16 20.692 0.073 0.900 1.00 0.00 N ATOM 211 CA LEU A 16 21.776 0.811 0.274 1.00 0.00 C ATOM 212 C LEU A 16 22.105 2.044 1.099 1.00 0.00 C ATOM 213 O LEU A 16 23.242 2.517 1.109 1.00 0.00 O ATOM 214 CB LEU A 16 21.366 1.236 -1.137 1.00 0.00 C ATOM 215 CG LEU A 16 22.611 1.366 -2.015 1.00 0.00 C ATOM 216 CD1 LEU A 16 23.120 -0.027 -2.391 1.00 0.00 C ATOM 217 CD2 LEU A 16 22.259 2.138 -3.288 1.00 0.00 C ATOM 0 H LEU A 16 19.896 -0.111 0.289 1.00 0.00 H new ATOM 0 HA LEU A 16 22.656 0.170 0.217 1.00 0.00 H new ATOM 0 HB2 LEU A 16 20.682 0.503 -1.564 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.833 2.186 -1.101 1.00 0.00 H new ATOM 0 HG LEU A 16 23.386 1.901 -1.466 1.00 0.00 H new ATOM 0 HD11 LEU A 16 24.007 0.067 -3.017 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.371 -0.579 -1.485 1.00 0.00 H new ATOM 0 HD13 LEU A 16 22.344 -0.562 -2.939 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.146 2.231 -3.914 1.00 0.00 H new ATOM 0 HD22 LEU A 16 21.483 1.603 -3.835 1.00 0.00 H new ATOM 0 HD23 LEU A 16 21.897 3.131 -3.023 1.00 0.00 H new ATOM 229 N LYS A 17 21.097 2.560 1.789 1.00 0.00 N ATOM 230 CA LYS A 17 21.283 3.746 2.618 1.00 0.00 C ATOM 231 C LYS A 17 22.331 3.483 3.689 1.00 0.00 C ATOM 232 O LYS A 17 23.238 4.290 3.899 1.00 0.00 O ATOM 233 CB LYS A 17 19.963 4.148 3.277 1.00 0.00 C ATOM 234 CG LYS A 17 20.027 5.623 3.682 1.00 0.00 C ATOM 235 CD LYS A 17 18.755 6.000 4.441 1.00 0.00 C ATOM 236 CE LYS A 17 18.933 5.685 5.927 1.00 0.00 C ATOM 237 NZ LYS A 17 17.689 5.057 6.454 1.00 0.00 N ATOM 0 H LYS A 17 20.150 2.181 1.793 1.00 0.00 H new ATOM 0 HA LYS A 17 21.623 4.561 1.979 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.135 3.984 2.588 1.00 0.00 H new ATOM 0 HB3 LYS A 17 19.777 3.526 4.153 1.00 0.00 H new ATOM 0 HG2 LYS A 17 20.902 5.802 4.307 1.00 0.00 H new ATOM 0 HG3 LYS A 17 20.134 6.250 2.797 1.00 0.00 H new ATOM 0 HD2 LYS A 17 18.540 7.060 4.307 1.00 0.00 H new ATOM 0 HD3 LYS A 17 17.904 5.449 4.041 1.00 0.00 H new ATOM 0 HE2 LYS A 17 19.780 5.014 6.068 1.00 0.00 H new ATOM 0 HE3 LYS A 17 19.154 6.598 6.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 17.516 5.390 7.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 16.885 5.320 5.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 17.797 4.023 6.457 1.00 0.00 H new ATOM 251 N GLU A 18 22.204 2.345 4.356 1.00 0.00 N ATOM 252 CA GLU A 18 23.152 1.973 5.399 1.00 0.00 C ATOM 253 C GLU A 18 24.538 1.783 4.795 1.00 0.00 C ATOM 254 O GLU A 18 25.546 2.160 5.392 1.00 0.00 O ATOM 255 CB GLU A 18 22.703 0.680 6.082 1.00 0.00 C ATOM 256 CG GLU A 18 23.897 0.027 6.779 1.00 0.00 C ATOM 257 CD GLU A 18 24.567 -0.970 5.840 1.00 0.00 C ATOM 258 OE1 GLU A 18 24.037 -2.058 5.689 1.00 0.00 O ATOM 259 OE2 GLU A 18 25.598 -0.629 5.284 1.00 0.00 O ATOM 0 H GLU A 18 21.459 1.666 4.196 1.00 0.00 H new ATOM 0 HA GLU A 18 23.190 2.770 6.141 1.00 0.00 H new ATOM 0 HB2 GLU A 18 21.918 0.894 6.807 1.00 0.00 H new ATOM 0 HB3 GLU A 18 22.280 -0.004 5.346 1.00 0.00 H new ATOM 0 HG2 GLU A 18 24.613 0.790 7.083 1.00 0.00 H new ATOM 0 HG3 GLU A 18 23.567 -0.480 7.686 1.00 0.00 H new ATOM 266 N LYS A 19 24.574 1.203 3.600 1.00 0.00 N ATOM 267 CA LYS A 19 25.840 0.975 2.914 1.00 0.00 C ATOM 268 C LYS A 19 26.407 2.297 2.412 1.00 0.00 C ATOM 269 O LYS A 19 27.617 2.522 2.455 1.00 0.00 O ATOM 270 CB LYS A 19 25.634 0.023 1.734 1.00 0.00 C ATOM 271 CG LYS A 19 26.992 -0.486 1.240 1.00 0.00 C ATOM 272 CD LYS A 19 27.294 0.115 -0.134 1.00 0.00 C ATOM 273 CE LYS A 19 28.718 -0.257 -0.556 1.00 0.00 C ATOM 274 NZ LYS A 19 28.666 -1.166 -1.737 1.00 0.00 N ATOM 0 H LYS A 19 23.750 0.885 3.091 1.00 0.00 H new ATOM 0 HA LYS A 19 26.543 0.527 3.616 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.008 -0.816 2.036 1.00 0.00 H new ATOM 0 HB3 LYS A 19 25.111 0.536 0.927 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.774 -0.212 1.948 1.00 0.00 H new ATOM 0 HG3 LYS A 19 26.984 -1.574 1.179 1.00 0.00 H new ATOM 0 HD2 LYS A 19 26.578 -0.254 -0.869 1.00 0.00 H new ATOM 0 HD3 LYS A 19 27.186 1.199 -0.100 1.00 0.00 H new ATOM 0 HE2 LYS A 19 29.283 0.643 -0.801 1.00 0.00 H new ATOM 0 HE3 LYS A 19 29.237 -0.745 0.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 29.633 -1.419 -2.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 28.142 -2.029 -1.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 28.186 -0.685 -2.524 1.00 0.00 H new ATOM 288 N LYS A 20 25.523 3.172 1.944 1.00 0.00 N ATOM 289 CA LYS A 20 25.944 4.474 1.445 1.00 0.00 C ATOM 290 C LYS A 20 26.583 5.282 2.568 1.00 0.00 C ATOM 291 O LYS A 20 27.505 6.066 2.338 1.00 0.00 O ATOM 292 CB LYS A 20 24.741 5.233 0.882 1.00 0.00 C ATOM 293 CG LYS A 20 25.225 6.488 0.153 1.00 0.00 C ATOM 294 CD LYS A 20 24.064 7.101 -0.635 1.00 0.00 C ATOM 295 CE LYS A 20 23.677 8.444 -0.013 1.00 0.00 C ATOM 296 NZ LYS A 20 22.961 8.206 1.272 1.00 0.00 N ATOM 0 H LYS A 20 24.518 3.004 1.900 1.00 0.00 H new ATOM 0 HA LYS A 20 26.676 4.326 0.651 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.183 4.594 0.197 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.061 5.507 1.688 1.00 0.00 H new ATOM 0 HG2 LYS A 20 25.613 7.211 0.870 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.044 6.237 -0.521 1.00 0.00 H new ATOM 0 HD2 LYS A 20 24.351 7.240 -1.677 1.00 0.00 H new ATOM 0 HD3 LYS A 20 23.209 6.425 -0.628 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.568 9.047 0.161 1.00 0.00 H new ATOM 0 HE3 LYS A 20 23.041 9.005 -0.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 22.697 9.118 1.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 22.103 7.646 1.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 23.583 7.687 1.925 1.00 0.00 H new ATOM 310 N GLU A 21 26.092 5.079 3.788 1.00 0.00 N ATOM 311 CA GLU A 21 26.630 5.787 4.942 1.00 0.00 C ATOM 312 C GLU A 21 28.107 5.456 5.118 1.00 0.00 C ATOM 313 O GLU A 21 28.900 6.303 5.529 1.00 0.00 O ATOM 314 CB GLU A 21 25.862 5.391 6.206 1.00 0.00 C ATOM 315 CG GLU A 21 24.525 6.135 6.256 1.00 0.00 C ATOM 316 CD GLU A 21 24.033 6.217 7.696 1.00 0.00 C ATOM 317 OE1 GLU A 21 24.710 6.841 8.498 1.00 0.00 O ATOM 318 OE2 GLU A 21 22.988 5.654 7.979 1.00 0.00 O ATOM 0 H GLU A 21 25.329 4.436 4.000 1.00 0.00 H new ATOM 0 HA GLU A 21 26.520 6.859 4.776 1.00 0.00 H new ATOM 0 HB2 GLU A 21 25.690 4.315 6.216 1.00 0.00 H new ATOM 0 HB3 GLU A 21 26.453 5.627 7.091 1.00 0.00 H new ATOM 0 HG2 GLU A 21 24.641 7.137 5.844 1.00 0.00 H new ATOM 0 HG3 GLU A 21 23.789 5.620 5.639 1.00 0.00 H new ATOM 325 N VAL A 22 28.470 4.217 4.798 1.00 0.00 N ATOM 326 CA VAL A 22 29.856 3.786 4.917 1.00 0.00 C ATOM 327 C VAL A 22 30.756 4.684 4.077 1.00 0.00 C ATOM 328 O VAL A 22 31.947 4.825 4.357 1.00 0.00 O ATOM 329 CB VAL A 22 29.994 2.336 4.450 1.00 0.00 C ATOM 330 CG1 VAL A 22 31.454 1.898 4.571 1.00 0.00 C ATOM 331 CG2 VAL A 22 29.119 1.435 5.324 1.00 0.00 C ATOM 0 H VAL A 22 27.829 3.501 4.457 1.00 0.00 H new ATOM 0 HA VAL A 22 30.158 3.856 5.962 1.00 0.00 H new ATOM 0 HB VAL A 22 29.676 2.257 3.411 1.00 0.00 H new ATOM 0 HG11 VAL A 22 31.553 0.865 4.238 1.00 0.00 H new ATOM 0 HG12 VAL A 22 32.079 2.540 3.951 1.00 0.00 H new ATOM 0 HG13 VAL A 22 31.772 1.976 5.610 1.00 0.00 H new ATOM 0 HG21 VAL A 22 29.216 0.401 4.993 1.00 0.00 H new ATOM 0 HG22 VAL A 22 29.439 1.514 6.363 1.00 0.00 H new ATOM 0 HG23 VAL A 22 28.078 1.747 5.240 1.00 0.00 H new ATOM 341 N VAL A 23 30.175 5.293 3.049 1.00 0.00 N ATOM 342 CA VAL A 23 30.926 6.184 2.174 1.00 0.00 C ATOM 343 C VAL A 23 31.704 7.202 3.000 1.00 0.00 C ATOM 344 O VAL A 23 32.633 7.839 2.502 1.00 0.00 O ATOM 345 CB VAL A 23 29.969 6.909 1.226 1.00 0.00 C ATOM 346 CG1 VAL A 23 29.344 8.105 1.947 1.00 0.00 C ATOM 347 CG2 VAL A 23 30.740 7.401 -0.003 1.00 0.00 C ATOM 0 H VAL A 23 29.191 5.186 2.802 1.00 0.00 H new ATOM 0 HA VAL A 23 31.630 5.592 1.590 1.00 0.00 H new ATOM 0 HB VAL A 23 29.183 6.223 0.911 1.00 0.00 H new ATOM 0 HG11 VAL A 23 28.662 8.621 1.271 1.00 0.00 H new ATOM 0 HG12 VAL A 23 28.794 7.756 2.821 1.00 0.00 H new ATOM 0 HG13 VAL A 23 30.130 8.791 2.263 1.00 0.00 H new ATOM 0 HG21 VAL A 23 30.057 7.917 -0.678 1.00 0.00 H new ATOM 0 HG22 VAL A 23 31.527 8.086 0.312 1.00 0.00 H new ATOM 0 HG23 VAL A 23 31.185 6.550 -0.518 1.00 0.00 H new ATOM 357 N GLU A 24 31.322 7.344 4.266 1.00 0.00 N ATOM 358 CA GLU A 24 31.999 8.283 5.152 1.00 0.00 C ATOM 359 C GLU A 24 33.505 8.078 5.075 1.00 0.00 C ATOM 360 O GLU A 24 34.277 9.036 5.113 1.00 0.00 O ATOM 361 CB GLU A 24 31.533 8.074 6.593 1.00 0.00 C ATOM 362 CG GLU A 24 30.402 9.051 6.915 1.00 0.00 C ATOM 363 CD GLU A 24 30.109 9.031 8.411 1.00 0.00 C ATOM 364 OE1 GLU A 24 30.774 9.757 9.134 1.00 0.00 O ATOM 365 OE2 GLU A 24 29.227 8.291 8.813 1.00 0.00 O ATOM 0 H GLU A 24 30.556 6.827 4.697 1.00 0.00 H new ATOM 0 HA GLU A 24 31.755 9.298 4.837 1.00 0.00 H new ATOM 0 HB2 GLU A 24 31.191 7.048 6.730 1.00 0.00 H new ATOM 0 HB3 GLU A 24 32.365 8.226 7.280 1.00 0.00 H new ATOM 0 HG2 GLU A 24 30.680 10.058 6.603 1.00 0.00 H new ATOM 0 HG3 GLU A 24 29.506 8.780 6.356 1.00 0.00 H new ATOM 372 N GLU A 25 33.914 6.820 4.955 1.00 0.00 N ATOM 373 CA GLU A 25 35.330 6.497 4.861 1.00 0.00 C ATOM 374 C GLU A 25 35.953 7.262 3.702 1.00 0.00 C ATOM 375 O GLU A 25 37.176 7.364 3.594 1.00 0.00 O ATOM 376 CB GLU A 25 35.519 4.992 4.648 1.00 0.00 C ATOM 377 CG GLU A 25 36.510 4.448 5.680 1.00 0.00 C ATOM 378 CD GLU A 25 36.910 3.022 5.319 1.00 0.00 C ATOM 379 OE1 GLU A 25 36.198 2.112 5.711 1.00 0.00 O ATOM 380 OE2 GLU A 25 37.921 2.861 4.656 1.00 0.00 O ATOM 0 H GLU A 25 33.290 6.014 4.921 1.00 0.00 H new ATOM 0 HA GLU A 25 35.820 6.784 5.791 1.00 0.00 H new ATOM 0 HB2 GLU A 25 34.562 4.478 4.742 1.00 0.00 H new ATOM 0 HB3 GLU A 25 35.886 4.800 3.640 1.00 0.00 H new ATOM 0 HG2 GLU A 25 37.394 5.084 5.717 1.00 0.00 H new ATOM 0 HG3 GLU A 25 36.061 4.468 6.673 1.00 0.00 H new ATOM 387 N ALA A 26 35.098 7.799 2.838 1.00 0.00 N ATOM 388 CA ALA A 26 35.568 8.559 1.687 1.00 0.00 C ATOM 389 C ALA A 26 36.338 9.794 2.144 1.00 0.00 C ATOM 390 O ALA A 26 37.250 10.256 1.459 1.00 0.00 O ATOM 391 CB ALA A 26 34.381 8.984 0.822 1.00 0.00 C ATOM 0 H ALA A 26 34.084 7.723 2.912 1.00 0.00 H new ATOM 0 HA ALA A 26 36.233 7.925 1.101 1.00 0.00 H new ATOM 0 HB1 ALA A 26 34.741 9.552 -0.036 1.00 0.00 H new ATOM 0 HB2 ALA A 26 33.849 8.099 0.474 1.00 0.00 H new ATOM 0 HB3 ALA A 26 33.706 9.605 1.411 1.00 0.00 H new