USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 hydrogens (3 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 SER OG : rot -128:sc= 0.197! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 92:sc= 0.943 USER MOD Single : A 12 THR OG1 : rot -29:sc= -0.336 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 159:sc= -0.551 (180deg=-1.54!) USER MOD Single : A 28 ASN : amide:sc= -1.11 K(o=-1.1,f=-5.6!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 2.826 10.520 -4.502 1.00 0.00 C HETATM 2 O ACE A 0 2.736 10.870 -3.326 1.00 0.00 O HETATM 3 CH3 ACE A 0 1.578 10.224 -5.327 1.00 0.00 C HETATM 0 H1 ACE A 0 1.542 10.894 -6.186 1.00 0.00 H new HETATM 0 H2 ACE A 0 1.608 9.191 -5.674 1.00 0.00 H new HETATM 0 H3 ACE A 0 0.691 10.375 -4.712 1.00 0.00 H new ATOM 7 N SER A 1 3.990 10.379 -5.129 1.00 0.00 N ATOM 8 CA SER A 1 5.249 10.636 -4.443 1.00 0.00 C ATOM 9 C SER A 1 5.239 10.013 -3.052 1.00 0.00 C ATOM 10 O SER A 1 5.463 8.812 -2.895 1.00 0.00 O ATOM 11 CB SER A 1 5.480 12.141 -4.327 1.00 0.00 C ATOM 12 OG SER A 1 6.287 12.406 -3.188 1.00 0.00 O ATOM 0 H SER A 1 4.086 10.091 -6.103 1.00 0.00 H new ATOM 0 HA SER A 1 6.055 10.187 -5.023 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.967 12.516 -5.227 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.526 12.661 -4.240 1.00 0.00 H new ATOM 0 HG SER A 1 5.853 13.086 -2.631 1.00 0.00 H new ATOM 18 N ASP A 2 4.974 10.839 -2.046 1.00 0.00 N ATOM 19 CA ASP A 2 4.934 10.364 -0.669 1.00 0.00 C ATOM 20 C ASP A 2 4.096 9.094 -0.564 1.00 0.00 C ATOM 21 O ASP A 2 4.368 8.228 0.267 1.00 0.00 O ATOM 22 CB ASP A 2 4.346 11.449 0.233 1.00 0.00 C ATOM 23 CG ASP A 2 3.993 12.679 -0.595 1.00 0.00 C ATOM 24 OD1 ASP A 2 4.856 13.148 -1.319 1.00 0.00 O ATOM 25 OD2 ASP A 2 2.865 13.134 -0.494 1.00 0.00 O ATOM 0 H ASP A 2 4.785 11.835 -2.157 1.00 0.00 H new ATOM 0 HA ASP A 2 5.951 10.136 -0.348 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.456 11.072 0.737 1.00 0.00 H new ATOM 0 HB3 ASP A 2 5.063 11.716 1.009 1.00 0.00 H new ATOM 30 N ALA A 3 3.079 8.990 -1.412 1.00 0.00 N ATOM 31 CA ALA A 3 2.214 7.816 -1.401 1.00 0.00 C ATOM 32 C ALA A 3 3.037 6.554 -1.635 1.00 0.00 C ATOM 33 O ALA A 3 2.644 5.458 -1.234 1.00 0.00 O ATOM 34 CB ALA A 3 1.142 7.943 -2.486 1.00 0.00 C ATOM 0 H ALA A 3 2.835 9.695 -2.108 1.00 0.00 H new ATOM 0 HA ALA A 3 1.730 7.748 -0.427 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.501 7.061 -2.469 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.540 8.833 -2.300 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.620 8.026 -3.462 1.00 0.00 H new ATOM 40 N ALA A 4 4.185 6.721 -2.281 1.00 0.00 N ATOM 41 CA ALA A 4 5.069 5.596 -2.563 1.00 0.00 C ATOM 42 C ALA A 4 5.492 4.911 -1.266 1.00 0.00 C ATOM 43 O ALA A 4 6.031 3.805 -1.283 1.00 0.00 O ATOM 44 CB ALA A 4 6.312 6.081 -3.312 1.00 0.00 C ATOM 0 H ALA A 4 4.525 7.621 -2.619 1.00 0.00 H new ATOM 0 HA ALA A 4 4.528 4.880 -3.182 1.00 0.00 H new ATOM 0 HB1 ALA A 4 6.966 5.234 -3.518 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.013 6.545 -4.252 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.844 6.810 -2.701 1.00 0.00 H new ATOM 50 N VAL A 5 5.247 5.580 -0.142 1.00 0.00 N ATOM 51 CA VAL A 5 5.608 5.032 1.156 1.00 0.00 C ATOM 52 C VAL A 5 5.287 3.552 1.193 1.00 0.00 C ATOM 53 O VAL A 5 6.050 2.750 1.733 1.00 0.00 O ATOM 54 CB VAL A 5 4.835 5.749 2.264 1.00 0.00 C ATOM 55 CG1 VAL A 5 3.429 5.153 2.377 1.00 0.00 C ATOM 56 CG2 VAL A 5 5.567 5.572 3.594 1.00 0.00 C ATOM 0 H VAL A 5 4.802 6.497 -0.107 1.00 0.00 H new ATOM 0 HA VAL A 5 6.677 5.177 1.315 1.00 0.00 H new ATOM 0 HB VAL A 5 4.763 6.810 2.025 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.879 5.665 3.167 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.904 5.278 1.430 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.502 4.092 2.615 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.016 6.083 4.383 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.640 4.511 3.831 1.00 0.00 H new ATOM 0 HG23 VAL A 5 6.568 5.996 3.517 1.00 0.00 H new ATOM 66 N ASP A 6 4.162 3.190 0.590 1.00 0.00 N ATOM 67 CA ASP A 6 3.774 1.791 0.542 1.00 0.00 C ATOM 68 C ASP A 6 4.852 1.015 -0.196 1.00 0.00 C ATOM 69 O ASP A 6 5.221 -0.093 0.190 1.00 0.00 O ATOM 70 CB ASP A 6 2.429 1.630 -0.168 1.00 0.00 C ATOM 71 CG ASP A 6 1.715 0.386 0.352 1.00 0.00 C ATOM 72 OD1 ASP A 6 2.401 -0.565 0.693 1.00 0.00 O ATOM 73 OD2 ASP A 6 0.497 0.402 0.406 1.00 0.00 O ATOM 0 H ASP A 6 3.514 3.834 0.136 1.00 0.00 H new ATOM 0 HA ASP A 6 3.667 1.407 1.556 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.811 2.512 0.000 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.583 1.549 -1.244 1.00 0.00 H new ATOM 78 N THR A 7 5.373 1.633 -1.251 1.00 0.00 N ATOM 79 CA THR A 7 6.437 1.027 -2.035 1.00 0.00 C ATOM 80 C THR A 7 7.671 0.828 -1.164 1.00 0.00 C ATOM 81 O THR A 7 8.376 -0.173 -1.283 1.00 0.00 O ATOM 82 CB THR A 7 6.782 1.918 -3.227 1.00 0.00 C ATOM 83 OG1 THR A 7 5.596 2.225 -3.944 1.00 0.00 O ATOM 84 CG2 THR A 7 7.763 1.188 -4.144 1.00 0.00 C ATOM 0 H THR A 7 5.075 2.551 -1.580 1.00 0.00 H new ATOM 0 HA THR A 7 6.098 0.059 -2.403 1.00 0.00 H new ATOM 0 HB THR A 7 7.240 2.841 -2.872 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.815 2.798 -4.708 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.009 1.824 -4.994 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.673 0.954 -3.591 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.308 0.264 -4.502 1.00 0.00 H new ATOM 92 N SER A 8 7.927 1.799 -0.286 1.00 0.00 N ATOM 93 CA SER A 8 9.083 1.723 0.602 1.00 0.00 C ATOM 94 C SER A 8 9.144 0.362 1.287 1.00 0.00 C ATOM 95 O SER A 8 10.179 -0.023 1.832 1.00 0.00 O ATOM 96 CB SER A 8 9.013 2.832 1.655 1.00 0.00 C ATOM 97 OG SER A 8 10.190 3.628 1.581 1.00 0.00 O ATOM 0 H SER A 8 7.356 2.637 -0.173 1.00 0.00 H new ATOM 0 HA SER A 8 9.985 1.854 0.004 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.131 3.451 1.490 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.916 2.398 2.650 1.00 0.00 H new ATOM 0 HG SER A 8 10.146 4.340 2.253 1.00 0.00 H new ATOM 103 N SER A 9 8.032 -0.365 1.251 1.00 0.00 N ATOM 104 CA SER A 9 7.978 -1.685 1.869 1.00 0.00 C ATOM 105 C SER A 9 9.133 -2.550 1.372 1.00 0.00 C ATOM 106 O SER A 9 9.480 -3.555 1.989 1.00 0.00 O ATOM 107 CB SER A 9 6.649 -2.366 1.538 1.00 0.00 C ATOM 108 OG SER A 9 5.611 -1.769 2.304 1.00 0.00 O ATOM 0 H SER A 9 7.164 -0.067 0.805 1.00 0.00 H new ATOM 0 HA SER A 9 8.062 -1.565 2.949 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.433 -2.269 0.474 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.710 -3.432 1.755 1.00 0.00 H new ATOM 0 HG SER A 9 5.204 -1.040 1.791 1.00 0.00 H new ATOM 114 N GLU A 10 9.726 -2.146 0.252 1.00 0.00 N ATOM 115 CA GLU A 10 10.845 -2.886 -0.318 1.00 0.00 C ATOM 116 C GLU A 10 12.050 -2.817 0.614 1.00 0.00 C ATOM 117 O GLU A 10 12.920 -3.688 0.585 1.00 0.00 O ATOM 118 CB GLU A 10 11.214 -2.300 -1.683 1.00 0.00 C ATOM 119 CG GLU A 10 10.238 -2.811 -2.746 1.00 0.00 C ATOM 120 CD GLU A 10 10.975 -3.682 -3.758 1.00 0.00 C ATOM 121 OE1 GLU A 10 11.974 -3.225 -4.286 1.00 0.00 O ATOM 122 OE2 GLU A 10 10.527 -4.793 -3.991 1.00 0.00 O ATOM 0 H GLU A 10 9.452 -1.317 -0.275 1.00 0.00 H new ATOM 0 HA GLU A 10 10.551 -3.928 -0.441 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.184 -1.211 -1.642 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.234 -2.581 -1.947 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.441 -3.384 -2.273 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.767 -1.969 -3.254 1.00 0.00 H new ATOM 129 N ILE A 11 12.091 -1.770 1.432 1.00 0.00 N ATOM 130 CA ILE A 11 13.186 -1.574 2.380 1.00 0.00 C ATOM 131 C ILE A 11 14.550 -1.751 1.709 1.00 0.00 C ATOM 132 O ILE A 11 15.588 -1.558 2.342 1.00 0.00 O ATOM 133 CB ILE A 11 13.053 -2.549 3.560 1.00 0.00 C ATOM 134 CG1 ILE A 11 14.079 -2.185 4.636 1.00 0.00 C ATOM 135 CG2 ILE A 11 13.295 -3.989 3.094 1.00 0.00 C ATOM 136 CD1 ILE A 11 13.782 -2.971 5.915 1.00 0.00 C ATOM 0 H ILE A 11 11.377 -1.042 1.458 1.00 0.00 H new ATOM 0 HA ILE A 11 13.122 -0.550 2.749 1.00 0.00 H new ATOM 0 HB ILE A 11 12.045 -2.475 3.967 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.086 -2.410 4.284 1.00 0.00 H new ATOM 0 HG13 ILE A 11 14.044 -1.115 4.839 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.197 -4.667 3.942 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.562 -4.253 2.332 1.00 0.00 H new ATOM 0 HG23 ILE A 11 14.298 -4.073 2.677 1.00 0.00 H new ATOM 0 HD11 ILE A 11 14.513 -2.711 6.680 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.782 -2.724 6.270 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.839 -4.039 5.707 1.00 0.00 H new ATOM 148 N THR A 12 14.552 -2.113 0.427 1.00 0.00 N ATOM 149 CA THR A 12 15.807 -2.300 -0.289 1.00 0.00 C ATOM 150 C THR A 12 16.542 -0.974 -0.416 1.00 0.00 C ATOM 151 O THR A 12 17.771 -0.932 -0.400 1.00 0.00 O ATOM 152 CB THR A 12 15.546 -2.877 -1.683 1.00 0.00 C ATOM 153 OG1 THR A 12 14.273 -3.508 -1.708 1.00 0.00 O ATOM 154 CG2 THR A 12 16.633 -3.898 -2.023 1.00 0.00 C ATOM 0 H THR A 12 13.712 -2.280 -0.127 1.00 0.00 H new ATOM 0 HA THR A 12 16.423 -3.000 0.275 1.00 0.00 H new ATOM 0 HB THR A 12 15.562 -2.072 -2.418 1.00 0.00 H new ATOM 0 HG1 THR A 12 14.060 -3.851 -0.815 1.00 0.00 H new ATOM 0 HG21 THR A 12 16.448 -4.309 -3.015 1.00 0.00 H new ATOM 0 HG22 THR A 12 17.608 -3.410 -2.008 1.00 0.00 H new ATOM 0 HG23 THR A 12 16.619 -4.703 -1.288 1.00 0.00 H new ATOM 162 N THR A 13 15.781 0.108 -0.531 1.00 0.00 N ATOM 163 CA THR A 13 16.376 1.429 -0.649 1.00 0.00 C ATOM 164 C THR A 13 17.083 1.797 0.648 1.00 0.00 C ATOM 165 O THR A 13 18.089 2.506 0.639 1.00 0.00 O ATOM 166 CB THR A 13 15.301 2.468 -0.966 1.00 0.00 C ATOM 167 OG1 THR A 13 14.989 3.200 0.212 1.00 0.00 O ATOM 168 CG2 THR A 13 14.045 1.761 -1.480 1.00 0.00 C ATOM 0 H THR A 13 14.761 0.096 -0.545 1.00 0.00 H new ATOM 0 HA THR A 13 17.102 1.415 -1.462 1.00 0.00 H new ATOM 0 HB THR A 13 15.669 3.152 -1.730 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.301 3.868 0.010 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.278 2.501 -1.706 1.00 0.00 H new ATOM 0 HG22 THR A 13 14.287 1.201 -2.383 1.00 0.00 H new ATOM 0 HG23 THR A 13 13.675 1.076 -0.717 1.00 0.00 H new ATOM 176 N LYS A 14 16.560 1.295 1.763 1.00 0.00 N ATOM 177 CA LYS A 14 17.163 1.568 3.059 1.00 0.00 C ATOM 178 C LYS A 14 18.454 0.777 3.195 1.00 0.00 C ATOM 179 O LYS A 14 19.466 1.296 3.668 1.00 0.00 O ATOM 180 CB LYS A 14 16.198 1.198 4.188 1.00 0.00 C ATOM 181 CG LYS A 14 16.305 2.237 5.305 1.00 0.00 C ATOM 182 CD LYS A 14 15.826 1.623 6.624 1.00 0.00 C ATOM 183 CE LYS A 14 16.958 0.808 7.254 1.00 0.00 C ATOM 184 NZ LYS A 14 16.678 0.602 8.704 1.00 0.00 N ATOM 0 H LYS A 14 15.729 0.704 1.794 1.00 0.00 H new ATOM 0 HA LYS A 14 17.382 2.633 3.130 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.176 1.157 3.810 1.00 0.00 H new ATOM 0 HB3 LYS A 14 16.435 0.206 4.574 1.00 0.00 H new ATOM 0 HG2 LYS A 14 17.336 2.576 5.403 1.00 0.00 H new ATOM 0 HG3 LYS A 14 15.704 3.113 5.060 1.00 0.00 H new ATOM 0 HD2 LYS A 14 15.507 2.410 7.308 1.00 0.00 H new ATOM 0 HD3 LYS A 14 14.961 0.985 6.446 1.00 0.00 H new ATOM 0 HE2 LYS A 14 17.051 -0.154 6.751 1.00 0.00 H new ATOM 0 HE3 LYS A 14 17.908 1.327 7.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 17.448 0.048 9.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 16.611 1.525 9.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 15.780 0.089 8.815 1.00 0.00 H new ATOM 198 N ASP A 15 18.422 -0.472 2.745 1.00 0.00 N ATOM 199 CA ASP A 15 19.608 -1.312 2.789 1.00 0.00 C ATOM 200 C ASP A 15 20.717 -0.610 2.027 1.00 0.00 C ATOM 201 O ASP A 15 21.883 -0.635 2.419 1.00 0.00 O ATOM 202 CB ASP A 15 19.319 -2.665 2.145 1.00 0.00 C ATOM 203 CG ASP A 15 19.106 -3.725 3.221 1.00 0.00 C ATOM 204 OD1 ASP A 15 19.818 -3.687 4.211 1.00 0.00 O ATOM 205 OD2 ASP A 15 18.235 -4.559 3.039 1.00 0.00 O ATOM 0 H ASP A 15 17.595 -0.920 2.350 1.00 0.00 H new ATOM 0 HA ASP A 15 19.906 -1.479 3.824 1.00 0.00 H new ATOM 0 HB2 ASP A 15 18.433 -2.594 1.514 1.00 0.00 H new ATOM 0 HB3 ASP A 15 20.148 -2.953 1.499 1.00 0.00 H new ATOM 210 N LEU A 16 20.320 0.041 0.939 1.00 0.00 N ATOM 211 CA LEU A 16 21.254 0.790 0.117 1.00 0.00 C ATOM 212 C LEU A 16 21.990 1.803 0.981 1.00 0.00 C ATOM 213 O LEU A 16 23.140 2.152 0.713 1.00 0.00 O ATOM 214 CB LEU A 16 20.491 1.520 -0.992 1.00 0.00 C ATOM 215 CG LEU A 16 21.470 2.004 -2.067 1.00 0.00 C ATOM 216 CD1 LEU A 16 20.908 1.687 -3.453 1.00 0.00 C ATOM 217 CD2 LEU A 16 21.663 3.515 -1.932 1.00 0.00 C ATOM 0 H LEU A 16 19.355 0.063 0.608 1.00 0.00 H new ATOM 0 HA LEU A 16 21.973 0.104 -0.331 1.00 0.00 H new ATOM 0 HB2 LEU A 16 19.751 0.854 -1.435 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.948 2.368 -0.574 1.00 0.00 H new ATOM 0 HG LEU A 16 22.427 1.498 -1.940 1.00 0.00 H new ATOM 0 HD11 LEU A 16 21.606 2.032 -4.216 1.00 0.00 H new ATOM 0 HD12 LEU A 16 20.766 0.611 -3.551 1.00 0.00 H new ATOM 0 HD13 LEU A 16 19.951 2.192 -3.582 1.00 0.00 H new ATOM 0 HD21 LEU A 16 22.359 3.863 -2.695 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.704 4.017 -2.060 1.00 0.00 H new ATOM 0 HD23 LEU A 16 22.064 3.744 -0.944 1.00 0.00 H new ATOM 229 N LYS A 17 21.310 2.269 2.022 1.00 0.00 N ATOM 230 CA LYS A 17 21.897 3.244 2.932 1.00 0.00 C ATOM 231 C LYS A 17 23.202 2.710 3.507 1.00 0.00 C ATOM 232 O LYS A 17 24.182 3.446 3.644 1.00 0.00 O ATOM 233 CB LYS A 17 20.920 3.555 4.068 1.00 0.00 C ATOM 234 CG LYS A 17 21.393 4.799 4.824 1.00 0.00 C ATOM 235 CD LYS A 17 21.619 4.446 6.296 1.00 0.00 C ATOM 236 CE LYS A 17 20.274 4.168 6.967 1.00 0.00 C ATOM 237 NZ LYS A 17 19.895 5.330 7.820 1.00 0.00 N ATOM 0 H LYS A 17 20.357 1.989 2.256 1.00 0.00 H new ATOM 0 HA LYS A 17 22.104 4.159 2.377 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.920 3.719 3.667 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.855 2.706 4.748 1.00 0.00 H new ATOM 0 HG2 LYS A 17 22.316 5.176 4.384 1.00 0.00 H new ATOM 0 HG3 LYS A 17 20.651 5.593 4.739 1.00 0.00 H new ATOM 0 HD2 LYS A 17 22.265 3.572 6.376 1.00 0.00 H new ATOM 0 HD3 LYS A 17 22.128 5.266 6.803 1.00 0.00 H new ATOM 0 HE2 LYS A 17 19.508 3.992 6.212 1.00 0.00 H new ATOM 0 HE3 LYS A 17 20.338 3.264 7.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 18.980 5.141 8.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 20.622 5.477 8.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 19.818 6.183 7.230 1.00 0.00 H new ATOM 251 N GLU A 18 23.209 1.424 3.832 1.00 0.00 N ATOM 252 CA GLU A 18 24.402 0.791 4.385 1.00 0.00 C ATOM 253 C GLU A 18 25.578 0.956 3.428 1.00 0.00 C ATOM 254 O GLU A 18 26.707 1.209 3.849 1.00 0.00 O ATOM 255 CB GLU A 18 24.142 -0.699 4.619 1.00 0.00 C ATOM 256 CG GLU A 18 24.846 -1.148 5.901 1.00 0.00 C ATOM 257 CD GLU A 18 24.269 -0.405 7.101 1.00 0.00 C ATOM 258 OE1 GLU A 18 23.112 -0.633 7.413 1.00 0.00 O ATOM 259 OE2 GLU A 18 24.993 0.380 7.692 1.00 0.00 O ATOM 0 H GLU A 18 22.409 0.801 3.724 1.00 0.00 H new ATOM 0 HA GLU A 18 24.642 1.271 5.334 1.00 0.00 H new ATOM 0 HB2 GLU A 18 23.071 -0.884 4.697 1.00 0.00 H new ATOM 0 HB3 GLU A 18 24.505 -1.279 3.771 1.00 0.00 H new ATOM 0 HG2 GLU A 18 24.724 -2.223 6.035 1.00 0.00 H new ATOM 0 HG3 GLU A 18 25.916 -0.956 5.824 1.00 0.00 H new ATOM 266 N LYS A 19 25.298 0.816 2.137 1.00 0.00 N ATOM 267 CA LYS A 19 26.329 0.955 1.116 1.00 0.00 C ATOM 268 C LYS A 19 26.717 2.421 0.964 1.00 0.00 C ATOM 269 O LYS A 19 27.889 2.747 0.789 1.00 0.00 O ATOM 270 CB LYS A 19 25.815 0.404 -0.218 1.00 0.00 C ATOM 271 CG LYS A 19 26.513 1.113 -1.382 1.00 0.00 C ATOM 272 CD LYS A 19 26.419 0.243 -2.636 1.00 0.00 C ATOM 273 CE LYS A 19 26.721 1.092 -3.872 1.00 0.00 C ATOM 274 NZ LYS A 19 27.497 0.284 -4.855 1.00 0.00 N ATOM 0 H LYS A 19 24.368 0.607 1.774 1.00 0.00 H new ATOM 0 HA LYS A 19 27.210 0.388 1.418 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.999 -0.669 -0.272 1.00 0.00 H new ATOM 0 HB3 LYS A 19 24.737 0.547 -0.289 1.00 0.00 H new ATOM 0 HG2 LYS A 19 26.049 2.082 -1.563 1.00 0.00 H new ATOM 0 HG3 LYS A 19 27.558 1.301 -1.134 1.00 0.00 H new ATOM 0 HD2 LYS A 19 27.124 -0.585 -2.570 1.00 0.00 H new ATOM 0 HD3 LYS A 19 25.423 -0.192 -2.715 1.00 0.00 H new ATOM 0 HE2 LYS A 19 25.792 1.439 -4.324 1.00 0.00 H new ATOM 0 HE3 LYS A 19 27.287 1.979 -3.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 27.702 0.862 -5.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 28.390 -0.026 -4.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 26.941 -0.549 -5.135 1.00 0.00 H new ATOM 288 N LYS A 20 25.727 3.298 1.048 1.00 0.00 N ATOM 289 CA LYS A 20 25.980 4.727 0.938 1.00 0.00 C ATOM 290 C LYS A 20 26.713 5.211 2.183 1.00 0.00 C ATOM 291 O LYS A 20 27.484 6.170 2.136 1.00 0.00 O ATOM 292 CB LYS A 20 24.658 5.483 0.792 1.00 0.00 C ATOM 293 CG LYS A 20 24.916 6.839 0.134 1.00 0.00 C ATOM 294 CD LYS A 20 23.942 7.873 0.698 1.00 0.00 C ATOM 295 CE LYS A 20 24.083 9.179 -0.082 1.00 0.00 C ATOM 296 NZ LYS A 20 24.233 8.876 -1.533 1.00 0.00 N ATOM 0 H LYS A 20 24.749 3.048 1.191 1.00 0.00 H new ATOM 0 HA LYS A 20 26.595 4.915 0.058 1.00 0.00 H new ATOM 0 HB2 LYS A 20 23.959 4.902 0.190 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.197 5.623 1.770 1.00 0.00 H new ATOM 0 HG2 LYS A 20 25.943 7.154 0.317 1.00 0.00 H new ATOM 0 HG3 LYS A 20 24.794 6.760 -0.946 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.919 7.503 0.627 1.00 0.00 H new ATOM 0 HD3 LYS A 20 24.147 8.044 1.755 1.00 0.00 H new ATOM 0 HE2 LYS A 20 23.208 9.809 0.081 1.00 0.00 H new ATOM 0 HE3 LYS A 20 24.948 9.737 0.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 23.976 9.715 -2.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.220 8.616 -1.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 23.608 8.085 -1.789 1.00 0.00 H new ATOM 310 N GLU A 21 26.455 4.534 3.295 1.00 0.00 N ATOM 311 CA GLU A 21 27.076 4.883 4.564 1.00 0.00 C ATOM 312 C GLU A 21 28.596 4.747 4.491 1.00 0.00 C ATOM 313 O GLU A 21 29.325 5.587 5.019 1.00 0.00 O ATOM 314 CB GLU A 21 26.532 3.971 5.669 1.00 0.00 C ATOM 315 CG GLU A 21 27.074 4.427 7.025 1.00 0.00 C ATOM 316 CD GLU A 21 27.396 3.213 7.890 1.00 0.00 C ATOM 317 OE1 GLU A 21 26.802 2.173 7.661 1.00 0.00 O ATOM 318 OE2 GLU A 21 28.231 3.342 8.770 1.00 0.00 O ATOM 0 H GLU A 21 25.818 3.739 3.342 1.00 0.00 H new ATOM 0 HA GLU A 21 26.836 5.922 4.788 1.00 0.00 H new ATOM 0 HB2 GLU A 21 25.442 3.999 5.674 1.00 0.00 H new ATOM 0 HB3 GLU A 21 26.824 2.938 5.478 1.00 0.00 H new ATOM 0 HG2 GLU A 21 27.970 5.032 6.884 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.340 5.057 7.527 1.00 0.00 H new ATOM 325 N VAL A 22 29.072 3.687 3.845 1.00 0.00 N ATOM 326 CA VAL A 22 30.511 3.463 3.731 1.00 0.00 C ATOM 327 C VAL A 22 31.199 4.630 3.022 1.00 0.00 C ATOM 328 O VAL A 22 32.377 4.898 3.257 1.00 0.00 O ATOM 329 CB VAL A 22 30.784 2.161 2.973 1.00 0.00 C ATOM 330 CG1 VAL A 22 29.963 1.028 3.594 1.00 0.00 C ATOM 331 CG2 VAL A 22 30.390 2.326 1.502 1.00 0.00 C ATOM 0 H VAL A 22 28.492 2.977 3.397 1.00 0.00 H new ATOM 0 HA VAL A 22 30.919 3.387 4.739 1.00 0.00 H new ATOM 0 HB VAL A 22 31.846 1.923 3.038 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.157 0.101 3.055 1.00 0.00 H new ATOM 0 HG12 VAL A 22 30.245 0.905 4.640 1.00 0.00 H new ATOM 0 HG13 VAL A 22 28.902 1.270 3.530 1.00 0.00 H new ATOM 0 HG21 VAL A 22 30.586 1.397 0.966 1.00 0.00 H new ATOM 0 HG22 VAL A 22 29.329 2.567 1.434 1.00 0.00 H new ATOM 0 HG23 VAL A 22 30.974 3.132 1.057 1.00 0.00 H new ATOM 341 N VAL A 23 30.466 5.315 2.150 1.00 0.00 N ATOM 342 CA VAL A 23 31.031 6.443 1.410 1.00 0.00 C ATOM 343 C VAL A 23 31.535 7.524 2.358 1.00 0.00 C ATOM 344 O VAL A 23 32.561 8.156 2.103 1.00 0.00 O ATOM 345 CB VAL A 23 29.978 7.032 0.470 1.00 0.00 C ATOM 346 CG1 VAL A 23 30.562 8.240 -0.268 1.00 0.00 C ATOM 347 CG2 VAL A 23 29.558 5.970 -0.548 1.00 0.00 C ATOM 0 H VAL A 23 29.489 5.113 1.938 1.00 0.00 H new ATOM 0 HA VAL A 23 31.876 6.076 0.827 1.00 0.00 H new ATOM 0 HB VAL A 23 29.111 7.348 1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 23 29.809 8.657 -0.937 1.00 0.00 H new ATOM 0 HG12 VAL A 23 30.864 8.997 0.456 1.00 0.00 H new ATOM 0 HG13 VAL A 23 31.430 7.927 -0.849 1.00 0.00 H new ATOM 0 HG21 VAL A 23 28.807 6.387 -1.220 1.00 0.00 H new ATOM 0 HG22 VAL A 23 30.427 5.656 -1.126 1.00 0.00 H new ATOM 0 HG23 VAL A 23 29.140 5.110 -0.025 1.00 0.00 H new ATOM 357 N GLU A 24 30.814 7.733 3.450 1.00 0.00 N ATOM 358 CA GLU A 24 31.209 8.743 4.423 1.00 0.00 C ATOM 359 C GLU A 24 32.621 8.468 4.920 1.00 0.00 C ATOM 360 O GLU A 24 33.407 9.390 5.134 1.00 0.00 O ATOM 361 CB GLU A 24 30.235 8.742 5.600 1.00 0.00 C ATOM 362 CG GLU A 24 29.549 10.106 5.700 1.00 0.00 C ATOM 363 CD GLU A 24 28.428 10.051 6.732 1.00 0.00 C ATOM 364 OE1 GLU A 24 28.736 10.054 7.912 1.00 0.00 O ATOM 365 OE2 GLU A 24 27.278 10.003 6.326 1.00 0.00 O ATOM 0 H GLU A 24 29.962 7.224 3.684 1.00 0.00 H new ATOM 0 HA GLU A 24 31.188 9.721 3.943 1.00 0.00 H new ATOM 0 HB2 GLU A 24 29.490 7.958 5.468 1.00 0.00 H new ATOM 0 HB3 GLU A 24 30.767 8.523 6.525 1.00 0.00 H new ATOM 0 HG2 GLU A 24 30.276 10.868 5.981 1.00 0.00 H new ATOM 0 HG3 GLU A 24 29.146 10.392 4.728 1.00 0.00 H new ATOM 372 N GLU A 25 32.940 7.191 5.085 1.00 0.00 N ATOM 373 CA GLU A 25 34.267 6.803 5.537 1.00 0.00 C ATOM 374 C GLU A 25 35.315 7.350 4.578 1.00 0.00 C ATOM 375 O GLU A 25 36.506 7.372 4.885 1.00 0.00 O ATOM 376 CB GLU A 25 34.373 5.277 5.604 1.00 0.00 C ATOM 377 CG GLU A 25 33.149 4.711 6.329 1.00 0.00 C ATOM 378 CD GLU A 25 33.158 3.188 6.259 1.00 0.00 C ATOM 379 OE1 GLU A 25 33.865 2.655 5.420 1.00 0.00 O ATOM 380 OE2 GLU A 25 32.454 2.576 7.047 1.00 0.00 O ATOM 0 H GLU A 25 32.303 6.413 4.914 1.00 0.00 H new ATOM 0 HA GLU A 25 34.438 7.214 6.532 1.00 0.00 H new ATOM 0 HB2 GLU A 25 34.437 4.862 4.598 1.00 0.00 H new ATOM 0 HB3 GLU A 25 35.285 4.988 6.127 1.00 0.00 H new ATOM 0 HG2 GLU A 25 33.151 5.035 7.370 1.00 0.00 H new ATOM 0 HG3 GLU A 25 32.237 5.098 5.876 1.00 0.00 H new ATOM 387 N ALA A 26 34.856 7.784 3.406 1.00 0.00 N ATOM 388 CA ALA A 26 35.756 8.326 2.394 1.00 0.00 C ATOM 389 C ALA A 26 36.533 9.521 2.932 1.00 0.00 C ATOM 390 O ALA A 26 37.738 9.642 2.714 1.00 0.00 O ATOM 391 CB ALA A 26 34.958 8.752 1.160 1.00 0.00 C ATOM 0 H ALA A 26 33.872 7.771 3.136 1.00 0.00 H new ATOM 0 HA ALA A 26 36.466 7.545 2.122 1.00 0.00 H new ATOM 0 HB1 ALA A 26 35.637 9.156 0.409 1.00 0.00 H new ATOM 0 HB2 ALA A 26 34.435 7.889 0.749 1.00 0.00 H new ATOM 0 HB3 ALA A 26 34.233 9.516 1.441 1.00 0.00 H new ATOM 397 N GLU A 27 35.833 10.403 3.629 1.00 0.00 N ATOM 398 CA GLU A 27 36.462 11.593 4.190 1.00 0.00 C ATOM 399 C GLU A 27 37.425 11.220 5.315 1.00 0.00 C ATOM 400 O GLU A 27 37.979 12.093 5.983 1.00 0.00 O ATOM 401 CB GLU A 27 35.392 12.549 4.722 1.00 0.00 C ATOM 402 CG GLU A 27 34.410 12.897 3.599 1.00 0.00 C ATOM 403 CD GLU A 27 32.998 12.470 3.986 1.00 0.00 C ATOM 404 OE1 GLU A 27 32.873 11.520 4.740 1.00 0.00 O ATOM 405 OE2 GLU A 27 32.062 13.102 3.524 1.00 0.00 O ATOM 0 H GLU A 27 34.834 10.320 3.820 1.00 0.00 H new ATOM 0 HA GLU A 27 37.027 12.086 3.399 1.00 0.00 H new ATOM 0 HB2 GLU A 27 34.860 12.088 5.554 1.00 0.00 H new ATOM 0 HB3 GLU A 27 35.859 13.457 5.105 1.00 0.00 H new ATOM 0 HG2 GLU A 27 34.433 13.969 3.404 1.00 0.00 H new ATOM 0 HG3 GLU A 27 34.709 12.399 2.677 1.00 0.00 H new ATOM 412 N ASN A 28 37.624 9.922 5.519 1.00 0.00 N ATOM 413 CA ASN A 28 38.526 9.455 6.566 1.00 0.00 C ATOM 414 C ASN A 28 39.656 8.620 5.968 1.00 0.00 C ATOM 415 O ASN A 28 40.769 9.120 5.909 1.00 0.00 O ATOM 416 CB ASN A 28 37.756 8.619 7.589 1.00 0.00 C ATOM 417 CG ASN A 28 36.445 9.313 7.947 1.00 0.00 C ATOM 418 OD1 ASN A 28 35.408 9.030 7.347 1.00 0.00 O ATOM 419 ND2 ASN A 28 36.430 10.214 8.892 1.00 0.00 N ATOM 420 OXT ASN A 28 39.392 7.496 5.576 1.00 0.00 O ATOM 0 H ASN A 28 37.178 9.181 4.979 1.00 0.00 H new ATOM 0 HA ASN A 28 38.956 10.325 7.062 1.00 0.00 H new ATOM 0 HB2 ASN A 28 37.554 7.628 7.183 1.00 0.00 H new ATOM 0 HB3 ASN A 28 38.360 8.479 8.486 1.00 0.00 H new ATOM 0 HD21 ASN A 28 35.558 10.685 9.134 1.00 0.00 H new ATOM 0 HD22 ASN A 28 37.290 10.447 9.388 1.00 0.00 H new TER 427 ASN A 28