USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 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 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0156 USER MOD Single : A 8 SER OG : rot -46:sc= 0.12 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0086 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+ 166:sc= 0 (180deg=-0.123) USER MOD Single : A 20 LYS NZ :NH3+ 150:sc= -3.68! (180deg=-5.52!) USER MOD Single : A 28 ASN : amide:sc= -2.43! C(o=-2.4!,f=-1.9!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 9.873 -13.114 12.702 1.00 0.00 C HETATM 2 O ACE A 0 8.791 -13.123 12.114 1.00 0.00 O HETATM 3 CH3 ACE A 0 10.230 -14.215 13.695 1.00 0.00 C HETATM 0 H1 ACE A 0 11.131 -14.729 13.360 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.407 -13.776 14.677 1.00 0.00 H new HETATM 0 H3 ACE A 0 9.408 -14.928 13.759 1.00 0.00 H new ATOM 7 N SER A 1 10.788 -12.170 12.519 1.00 0.00 N ATOM 8 CA SER A 1 10.560 -11.065 11.596 1.00 0.00 C ATOM 9 C SER A 1 11.855 -10.693 10.878 1.00 0.00 C ATOM 10 O SER A 1 11.831 -10.175 9.762 1.00 0.00 O ATOM 11 CB SER A 1 10.028 -9.852 12.360 1.00 0.00 C ATOM 12 OG SER A 1 8.664 -9.642 12.017 1.00 0.00 O ATOM 0 H SER A 1 11.690 -12.147 12.995 1.00 0.00 H new ATOM 0 HA SER A 1 9.825 -11.377 10.854 1.00 0.00 H new ATOM 0 HB2 SER A 1 10.124 -10.013 13.434 1.00 0.00 H new ATOM 0 HB3 SER A 1 10.617 -8.968 12.116 1.00 0.00 H new ATOM 0 HG SER A 1 8.319 -8.866 12.506 1.00 0.00 H new ATOM 18 N ASP A 2 12.982 -10.963 11.529 1.00 0.00 N ATOM 19 CA ASP A 2 14.284 -10.654 10.948 1.00 0.00 C ATOM 20 C ASP A 2 14.469 -11.384 9.621 1.00 0.00 C ATOM 21 O ASP A 2 15.109 -10.871 8.703 1.00 0.00 O ATOM 22 CB ASP A 2 15.397 -11.063 11.915 1.00 0.00 C ATOM 23 CG ASP A 2 15.496 -10.057 13.057 1.00 0.00 C ATOM 24 OD1 ASP A 2 14.885 -9.006 12.950 1.00 0.00 O ATOM 25 OD2 ASP A 2 16.181 -10.352 14.023 1.00 0.00 O ATOM 0 H ASP A 2 13.021 -11.392 12.453 1.00 0.00 H new ATOM 0 HA ASP A 2 14.333 -9.580 10.768 1.00 0.00 H new ATOM 0 HB2 ASP A 2 15.196 -12.058 12.313 1.00 0.00 H new ATOM 0 HB3 ASP A 2 16.348 -11.118 11.385 1.00 0.00 H new ATOM 30 N ALA A 3 13.908 -12.587 9.529 1.00 0.00 N ATOM 31 CA ALA A 3 14.021 -13.380 8.310 1.00 0.00 C ATOM 32 C ALA A 3 13.461 -12.616 7.115 1.00 0.00 C ATOM 33 O ALA A 3 13.774 -12.928 5.966 1.00 0.00 O ATOM 34 CB ALA A 3 13.265 -14.700 8.471 1.00 0.00 C ATOM 0 H ALA A 3 13.375 -13.030 10.277 1.00 0.00 H new ATOM 0 HA ALA A 3 15.077 -13.584 8.133 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.355 -15.285 7.556 1.00 0.00 H new ATOM 0 HB2 ALA A 3 13.687 -15.262 9.304 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.213 -14.495 8.668 1.00 0.00 H new ATOM 40 N ALA A 4 12.632 -11.615 7.392 1.00 0.00 N ATOM 41 CA ALA A 4 12.036 -10.815 6.328 1.00 0.00 C ATOM 42 C ALA A 4 13.124 -10.191 5.458 1.00 0.00 C ATOM 43 O ALA A 4 12.869 -9.783 4.325 1.00 0.00 O ATOM 44 CB ALA A 4 11.166 -9.711 6.933 1.00 0.00 C ATOM 0 H ALA A 4 12.359 -11.340 8.336 1.00 0.00 H new ATOM 0 HA ALA A 4 11.418 -11.465 5.708 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.724 -9.117 6.133 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.374 -10.159 7.533 1.00 0.00 H new ATOM 0 HB3 ALA A 4 11.780 -9.069 7.565 1.00 0.00 H new ATOM 50 N VAL A 5 14.335 -10.124 6.000 1.00 0.00 N ATOM 51 CA VAL A 5 15.460 -9.552 5.273 1.00 0.00 C ATOM 52 C VAL A 5 15.707 -10.318 3.982 1.00 0.00 C ATOM 53 O VAL A 5 16.024 -9.725 2.951 1.00 0.00 O ATOM 54 CB VAL A 5 16.716 -9.584 6.150 1.00 0.00 C ATOM 55 CG1 VAL A 5 17.964 -9.708 5.271 1.00 0.00 C ATOM 56 CG2 VAL A 5 16.801 -8.291 6.963 1.00 0.00 C ATOM 0 H VAL A 5 14.561 -10.458 6.937 1.00 0.00 H new ATOM 0 HA VAL A 5 15.224 -8.518 5.022 1.00 0.00 H new ATOM 0 HB VAL A 5 16.661 -10.441 6.821 1.00 0.00 H new ATOM 0 HG11 VAL A 5 18.853 -9.730 5.902 1.00 0.00 H new ATOM 0 HG12 VAL A 5 17.909 -10.628 4.689 1.00 0.00 H new ATOM 0 HG13 VAL A 5 18.020 -8.854 4.596 1.00 0.00 H new ATOM 0 HG21 VAL A 5 17.694 -8.312 7.588 1.00 0.00 H new ATOM 0 HG22 VAL A 5 16.852 -7.438 6.286 1.00 0.00 H new ATOM 0 HG23 VAL A 5 15.918 -8.200 7.595 1.00 0.00 H new ATOM 66 N ASP A 6 15.549 -11.637 4.032 1.00 0.00 N ATOM 67 CA ASP A 6 15.756 -12.443 2.838 1.00 0.00 C ATOM 68 C ASP A 6 14.790 -11.982 1.760 1.00 0.00 C ATOM 69 O ASP A 6 15.154 -11.854 0.591 1.00 0.00 O ATOM 70 CB ASP A 6 15.519 -13.923 3.147 1.00 0.00 C ATOM 71 CG ASP A 6 16.237 -14.308 4.437 1.00 0.00 C ATOM 72 OD1 ASP A 6 17.439 -14.513 4.385 1.00 0.00 O ATOM 73 OD2 ASP A 6 15.574 -14.390 5.458 1.00 0.00 O ATOM 0 H ASP A 6 15.284 -12.159 4.867 1.00 0.00 H new ATOM 0 HA ASP A 6 16.783 -12.322 2.494 1.00 0.00 H new ATOM 0 HB2 ASP A 6 14.451 -14.116 3.244 1.00 0.00 H new ATOM 0 HB3 ASP A 6 15.880 -14.538 2.323 1.00 0.00 H new ATOM 78 N THR A 7 13.566 -11.691 2.179 1.00 0.00 N ATOM 79 CA THR A 7 12.554 -11.194 1.263 1.00 0.00 C ATOM 80 C THR A 7 13.008 -9.859 0.691 1.00 0.00 C ATOM 81 O THR A 7 12.765 -9.549 -0.475 1.00 0.00 O ATOM 82 CB THR A 7 11.221 -11.020 1.993 1.00 0.00 C ATOM 83 OG1 THR A 7 11.022 -12.112 2.880 1.00 0.00 O ATOM 84 CG2 THR A 7 10.085 -10.975 0.970 1.00 0.00 C ATOM 0 H THR A 7 13.252 -11.791 3.144 1.00 0.00 H new ATOM 0 HA THR A 7 12.417 -11.911 0.454 1.00 0.00 H new ATOM 0 HB THR A 7 11.233 -10.090 2.562 1.00 0.00 H new ATOM 0 HG1 THR A 7 10.169 -12.001 3.350 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.134 -10.851 1.488 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.240 -10.137 0.291 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.070 -11.905 0.402 1.00 0.00 H new ATOM 92 N SER A 8 13.670 -9.069 1.537 1.00 0.00 N ATOM 93 CA SER A 8 14.159 -7.759 1.127 1.00 0.00 C ATOM 94 C SER A 8 14.889 -7.848 -0.208 1.00 0.00 C ATOM 95 O SER A 8 14.960 -6.870 -0.952 1.00 0.00 O ATOM 96 CB SER A 8 15.105 -7.202 2.191 1.00 0.00 C ATOM 97 OG SER A 8 15.181 -5.789 2.059 1.00 0.00 O ATOM 0 H SER A 8 13.878 -9.315 2.505 1.00 0.00 H new ATOM 0 HA SER A 8 13.303 -7.093 1.013 1.00 0.00 H new ATOM 0 HB2 SER A 8 14.748 -7.467 3.186 1.00 0.00 H new ATOM 0 HB3 SER A 8 16.096 -7.643 2.080 1.00 0.00 H new ATOM 0 HG SER A 8 15.305 -5.555 1.115 1.00 0.00 H new ATOM 103 N SER A 9 15.429 -9.024 -0.508 1.00 0.00 N ATOM 104 CA SER A 9 16.149 -9.219 -1.759 1.00 0.00 C ATOM 105 C SER A 9 15.399 -8.549 -2.904 1.00 0.00 C ATOM 106 O SER A 9 15.976 -8.249 -3.950 1.00 0.00 O ATOM 107 CB SER A 9 16.306 -10.713 -2.049 1.00 0.00 C ATOM 108 OG SER A 9 17.577 -11.148 -1.585 1.00 0.00 O ATOM 0 H SER A 9 15.383 -9.848 0.091 1.00 0.00 H new ATOM 0 HA SER A 9 17.137 -8.768 -1.667 1.00 0.00 H new ATOM 0 HB2 SER A 9 15.513 -11.276 -1.557 1.00 0.00 H new ATOM 0 HB3 SER A 9 16.213 -10.900 -3.119 1.00 0.00 H new ATOM 0 HG SER A 9 17.682 -12.105 -1.767 1.00 0.00 H new ATOM 114 N GLU A 10 14.109 -8.314 -2.694 1.00 0.00 N ATOM 115 CA GLU A 10 13.283 -7.672 -3.709 1.00 0.00 C ATOM 116 C GLU A 10 13.680 -6.209 -3.870 1.00 0.00 C ATOM 117 O GLU A 10 13.794 -5.703 -4.987 1.00 0.00 O ATOM 118 CB GLU A 10 11.804 -7.766 -3.317 1.00 0.00 C ATOM 119 CG GLU A 10 11.063 -8.664 -4.311 1.00 0.00 C ATOM 120 CD GLU A 10 11.523 -10.109 -4.154 1.00 0.00 C ATOM 121 OE1 GLU A 10 12.190 -10.396 -3.173 1.00 0.00 O ATOM 122 OE2 GLU A 10 11.203 -10.908 -5.019 1.00 0.00 O ATOM 0 H GLU A 10 13.615 -8.557 -1.835 1.00 0.00 H new ATOM 0 HA GLU A 10 13.437 -8.185 -4.658 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.710 -8.168 -2.308 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.357 -6.772 -3.307 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.988 -8.596 -4.143 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.249 -8.323 -5.330 1.00 0.00 H new ATOM 129 N ILE A 11 13.892 -5.540 -2.743 1.00 0.00 N ATOM 130 CA ILE A 11 14.281 -4.133 -2.754 1.00 0.00 C ATOM 131 C ILE A 11 15.502 -3.911 -1.865 1.00 0.00 C ATOM 132 O ILE A 11 15.526 -4.336 -0.710 1.00 0.00 O ATOM 133 CB ILE A 11 13.122 -3.266 -2.256 1.00 0.00 C ATOM 134 CG1 ILE A 11 12.600 -3.821 -0.929 1.00 0.00 C ATOM 135 CG2 ILE A 11 11.992 -3.276 -3.288 1.00 0.00 C ATOM 136 CD1 ILE A 11 11.256 -3.169 -0.595 1.00 0.00 C ATOM 0 H ILE A 11 13.802 -5.947 -1.812 1.00 0.00 H new ATOM 0 HA ILE A 11 14.531 -3.851 -3.777 1.00 0.00 H new ATOM 0 HB ILE A 11 13.474 -2.245 -2.111 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.485 -4.903 -0.996 1.00 0.00 H new ATOM 0 HG13 ILE A 11 13.319 -3.625 -0.133 1.00 0.00 H new ATOM 0 HG21 ILE A 11 11.168 -2.658 -2.931 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.360 -2.879 -4.234 1.00 0.00 H new ATOM 0 HG23 ILE A 11 11.642 -4.298 -3.435 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.885 -3.565 0.350 1.00 0.00 H new ATOM 0 HD12 ILE A 11 11.386 -2.090 -0.511 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.539 -3.387 -1.386 1.00 0.00 H new ATOM 148 N THR A 12 16.514 -3.245 -2.412 1.00 0.00 N ATOM 149 CA THR A 12 17.733 -2.976 -1.655 1.00 0.00 C ATOM 150 C THR A 12 18.004 -1.477 -1.582 1.00 0.00 C ATOM 151 O THR A 12 19.114 -1.052 -1.263 1.00 0.00 O ATOM 152 CB THR A 12 18.925 -3.675 -2.314 1.00 0.00 C ATOM 153 OG1 THR A 12 19.253 -3.006 -3.525 1.00 0.00 O ATOM 154 CG2 THR A 12 18.565 -5.131 -2.615 1.00 0.00 C ATOM 0 H THR A 12 16.516 -2.885 -3.366 1.00 0.00 H new ATOM 0 HA THR A 12 17.597 -3.360 -0.644 1.00 0.00 H new ATOM 0 HB THR A 12 19.780 -3.648 -1.639 1.00 0.00 H new ATOM 0 HG1 THR A 12 20.017 -3.451 -3.948 1.00 0.00 H new ATOM 0 HG21 THR A 12 19.415 -5.626 -3.084 1.00 0.00 H new ATOM 0 HG22 THR A 12 18.314 -5.643 -1.686 1.00 0.00 H new ATOM 0 HG23 THR A 12 17.709 -5.162 -3.290 1.00 0.00 H new ATOM 162 N THR A 13 16.985 -0.678 -1.882 1.00 0.00 N ATOM 163 CA THR A 13 17.131 0.771 -1.846 1.00 0.00 C ATOM 164 C THR A 13 17.392 1.251 -0.422 1.00 0.00 C ATOM 165 O THR A 13 18.333 2.007 -0.176 1.00 0.00 O ATOM 166 CB THR A 13 15.865 1.439 -2.387 1.00 0.00 C ATOM 167 OG1 THR A 13 15.458 2.468 -1.496 1.00 0.00 O ATOM 168 CG2 THR A 13 14.753 0.397 -2.513 1.00 0.00 C ATOM 0 H THR A 13 16.057 -1.006 -2.150 1.00 0.00 H new ATOM 0 HA THR A 13 17.981 1.045 -2.470 1.00 0.00 H new ATOM 0 HB THR A 13 16.068 1.869 -3.368 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.648 2.898 -1.841 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.851 0.872 -2.898 1.00 0.00 H new ATOM 0 HG22 THR A 13 15.068 -0.391 -3.197 1.00 0.00 H new ATOM 0 HG23 THR A 13 14.546 -0.034 -1.534 1.00 0.00 H new ATOM 176 N LYS A 14 16.557 0.809 0.512 1.00 0.00 N ATOM 177 CA LYS A 14 16.716 1.205 1.905 1.00 0.00 C ATOM 178 C LYS A 14 18.011 0.637 2.470 1.00 0.00 C ATOM 179 O LYS A 14 18.702 1.294 3.249 1.00 0.00 O ATOM 180 CB LYS A 14 15.526 0.714 2.732 1.00 0.00 C ATOM 181 CG LYS A 14 14.223 1.151 2.057 1.00 0.00 C ATOM 182 CD LYS A 14 13.110 1.243 3.101 1.00 0.00 C ATOM 183 CE LYS A 14 11.811 1.689 2.427 1.00 0.00 C ATOM 184 NZ LYS A 14 10.660 0.964 3.035 1.00 0.00 N ATOM 0 H LYS A 14 15.772 0.183 0.332 1.00 0.00 H new ATOM 0 HA LYS A 14 16.757 2.293 1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.555 -0.372 2.823 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.579 1.120 3.742 1.00 0.00 H new ATOM 0 HG2 LYS A 14 14.360 2.117 1.571 1.00 0.00 H new ATOM 0 HG3 LYS A 14 13.948 0.439 1.279 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.968 0.276 3.583 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.388 1.950 3.882 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.679 2.765 2.544 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.857 1.488 1.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.777 1.268 2.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.785 -0.060 2.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.613 1.178 4.052 1.00 0.00 H new ATOM 198 N ASP A 15 18.345 -0.580 2.058 1.00 0.00 N ATOM 199 CA ASP A 15 19.574 -1.214 2.518 1.00 0.00 C ATOM 200 C ASP A 15 20.766 -0.408 2.033 1.00 0.00 C ATOM 201 O ASP A 15 21.804 -0.339 2.694 1.00 0.00 O ATOM 202 CB ASP A 15 19.667 -2.631 1.967 1.00 0.00 C ATOM 203 CG ASP A 15 19.149 -3.630 2.997 1.00 0.00 C ATOM 204 OD1 ASP A 15 18.538 -3.196 3.960 1.00 0.00 O ATOM 205 OD2 ASP A 15 19.372 -4.815 2.808 1.00 0.00 O ATOM 0 H ASP A 15 17.789 -1.142 1.414 1.00 0.00 H new ATOM 0 HA ASP A 15 19.571 -1.253 3.607 1.00 0.00 H new ATOM 0 HB2 ASP A 15 19.087 -2.711 1.048 1.00 0.00 H new ATOM 0 HB3 ASP A 15 20.701 -2.863 1.712 1.00 0.00 H new ATOM 210 N LEU A 16 20.594 0.214 0.874 1.00 0.00 N ATOM 211 CA LEU A 16 21.639 1.038 0.289 1.00 0.00 C ATOM 212 C LEU A 16 22.082 2.085 1.298 1.00 0.00 C ATOM 213 O LEU A 16 23.227 2.538 1.286 1.00 0.00 O ATOM 214 CB LEU A 16 21.108 1.727 -0.970 1.00 0.00 C ATOM 215 CG LEU A 16 22.281 2.196 -1.832 1.00 0.00 C ATOM 216 CD1 LEU A 16 22.754 1.046 -2.723 1.00 0.00 C ATOM 217 CD2 LEU A 16 21.828 3.367 -2.709 1.00 0.00 C ATOM 0 H LEU A 16 19.739 0.162 0.321 1.00 0.00 H new ATOM 0 HA LEU A 16 22.489 0.410 0.022 1.00 0.00 H new ATOM 0 HB2 LEU A 16 20.480 1.039 -1.536 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.483 2.577 -0.696 1.00 0.00 H new ATOM 0 HG LEU A 16 23.101 2.516 -1.189 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.590 1.381 -3.337 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.074 0.211 -2.100 1.00 0.00 H new ATOM 0 HD13 LEU A 16 21.936 0.725 -3.368 1.00 0.00 H new ATOM 0 HD21 LEU A 16 22.662 3.704 -3.325 1.00 0.00 H new ATOM 0 HD22 LEU A 16 21.009 3.045 -3.352 1.00 0.00 H new ATOM 0 HD23 LEU A 16 21.490 4.187 -2.075 1.00 0.00 H new ATOM 229 N LYS A 17 21.156 2.466 2.171 1.00 0.00 N ATOM 230 CA LYS A 17 21.443 3.467 3.194 1.00 0.00 C ATOM 231 C LYS A 17 22.696 3.091 3.976 1.00 0.00 C ATOM 232 O LYS A 17 23.544 3.940 4.257 1.00 0.00 O ATOM 233 CB LYS A 17 20.259 3.585 4.156 1.00 0.00 C ATOM 234 CG LYS A 17 19.053 4.165 3.415 1.00 0.00 C ATOM 235 CD LYS A 17 17.845 4.189 4.352 1.00 0.00 C ATOM 236 CE LYS A 17 16.742 5.054 3.739 1.00 0.00 C ATOM 237 NZ LYS A 17 15.635 5.217 4.722 1.00 0.00 N ATOM 0 H LYS A 17 20.204 2.099 2.192 1.00 0.00 H new ATOM 0 HA LYS A 17 21.609 4.425 2.700 1.00 0.00 H new ATOM 0 HB2 LYS A 17 20.011 2.606 4.565 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.524 4.225 4.998 1.00 0.00 H new ATOM 0 HG2 LYS A 17 19.277 5.173 3.066 1.00 0.00 H new ATOM 0 HG3 LYS A 17 18.831 3.565 2.533 1.00 0.00 H new ATOM 0 HD2 LYS A 17 17.478 3.176 4.516 1.00 0.00 H new ATOM 0 HD3 LYS A 17 18.134 4.585 5.325 1.00 0.00 H new ATOM 0 HE2 LYS A 17 17.142 6.029 3.461 1.00 0.00 H new ATOM 0 HE3 LYS A 17 16.367 4.591 2.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.885 5.805 4.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.248 4.283 4.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 15.999 5.677 5.581 1.00 0.00 H new ATOM 251 N GLU A 18 22.802 1.817 4.324 1.00 0.00 N ATOM 252 CA GLU A 18 23.954 1.333 5.076 1.00 0.00 C ATOM 253 C GLU A 18 25.219 1.412 4.228 1.00 0.00 C ATOM 254 O GLU A 18 26.283 1.788 4.715 1.00 0.00 O ATOM 255 CB GLU A 18 23.722 -0.114 5.516 1.00 0.00 C ATOM 256 CG GLU A 18 24.516 -0.393 6.793 1.00 0.00 C ATOM 257 CD GLU A 18 25.989 -0.064 6.574 1.00 0.00 C ATOM 258 OE1 GLU A 18 26.667 -0.863 5.949 1.00 0.00 O ATOM 259 OE2 GLU A 18 26.417 0.982 7.032 1.00 0.00 O ATOM 0 H GLU A 18 22.110 1.102 4.100 1.00 0.00 H new ATOM 0 HA GLU A 18 24.080 1.964 5.956 1.00 0.00 H new ATOM 0 HB2 GLU A 18 22.660 -0.286 5.691 1.00 0.00 H new ATOM 0 HB3 GLU A 18 24.030 -0.799 4.726 1.00 0.00 H new ATOM 0 HG2 GLU A 18 24.120 0.204 7.615 1.00 0.00 H new ATOM 0 HG3 GLU A 18 24.407 -1.440 7.077 1.00 0.00 H new ATOM 266 N LYS A 19 25.089 1.056 2.956 1.00 0.00 N ATOM 267 CA LYS A 19 26.227 1.090 2.043 1.00 0.00 C ATOM 268 C LYS A 19 26.639 2.530 1.762 1.00 0.00 C ATOM 269 O LYS A 19 27.819 2.822 1.570 1.00 0.00 O ATOM 270 CB LYS A 19 25.862 0.398 0.729 1.00 0.00 C ATOM 271 CG LYS A 19 26.213 -1.088 0.810 1.00 0.00 C ATOM 272 CD LYS A 19 25.953 -1.744 -0.548 1.00 0.00 C ATOM 273 CE LYS A 19 25.954 -3.266 -0.394 1.00 0.00 C ATOM 274 NZ LYS A 19 24.663 -3.705 0.207 1.00 0.00 N ATOM 0 H LYS A 19 24.215 0.743 2.535 1.00 0.00 H new ATOM 0 HA LYS A 19 27.062 0.567 2.509 1.00 0.00 H new ATOM 0 HB2 LYS A 19 24.798 0.519 0.527 1.00 0.00 H new ATOM 0 HB3 LYS A 19 26.398 0.863 -0.098 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.259 -1.212 1.092 1.00 0.00 H new ATOM 0 HG3 LYS A 19 25.615 -1.573 1.582 1.00 0.00 H new ATOM 0 HD2 LYS A 19 24.995 -1.410 -0.947 1.00 0.00 H new ATOM 0 HD3 LYS A 19 26.719 -1.441 -1.262 1.00 0.00 H new ATOM 0 HE2 LYS A 19 26.095 -3.740 -1.365 1.00 0.00 H new ATOM 0 HE3 LYS A 19 26.786 -3.578 0.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 24.561 -4.734 0.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 24.651 -3.463 1.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 23.875 -3.225 -0.273 1.00 0.00 H new ATOM 288 N LYS A 20 25.662 3.426 1.745 1.00 0.00 N ATOM 289 CA LYS A 20 25.941 4.833 1.494 1.00 0.00 C ATOM 290 C LYS A 20 26.592 5.460 2.717 1.00 0.00 C ATOM 291 O LYS A 20 27.378 6.401 2.605 1.00 0.00 O ATOM 292 CB LYS A 20 24.647 5.580 1.161 1.00 0.00 C ATOM 293 CG LYS A 20 24.245 5.290 -0.287 1.00 0.00 C ATOM 294 CD LYS A 20 25.129 6.103 -1.235 1.00 0.00 C ATOM 295 CE LYS A 20 25.724 5.177 -2.298 1.00 0.00 C ATOM 296 NZ LYS A 20 24.635 4.369 -2.915 1.00 0.00 N ATOM 0 H LYS A 20 24.678 3.207 1.900 1.00 0.00 H new ATOM 0 HA LYS A 20 26.621 4.907 0.646 1.00 0.00 H new ATOM 0 HB2 LYS A 20 23.852 5.270 1.839 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.787 6.652 1.303 1.00 0.00 H new ATOM 0 HG2 LYS A 20 24.349 4.226 -0.498 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.197 5.544 -0.442 1.00 0.00 H new ATOM 0 HD2 LYS A 20 24.544 6.890 -1.710 1.00 0.00 H new ATOM 0 HD3 LYS A 20 25.927 6.592 -0.676 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.235 5.763 -3.062 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.469 4.521 -1.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.884 4.146 -3.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 24.512 3.486 -2.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 23.748 4.911 -2.897 1.00 0.00 H new ATOM 310 N GLU A 21 26.256 4.929 3.885 1.00 0.00 N ATOM 311 CA GLU A 21 26.806 5.438 5.134 1.00 0.00 C ATOM 312 C GLU A 21 28.306 5.174 5.214 1.00 0.00 C ATOM 313 O GLU A 21 29.078 6.055 5.592 1.00 0.00 O ATOM 314 CB GLU A 21 26.106 4.769 6.316 1.00 0.00 C ATOM 315 CG GLU A 21 24.766 5.457 6.574 1.00 0.00 C ATOM 316 CD GLU A 21 24.997 6.824 7.209 1.00 0.00 C ATOM 317 OE1 GLU A 21 26.068 7.025 7.757 1.00 0.00 O ATOM 318 OE2 GLU A 21 24.100 7.648 7.137 1.00 0.00 O ATOM 0 H GLU A 21 25.608 4.149 3.994 1.00 0.00 H new ATOM 0 HA GLU A 21 26.640 6.515 5.169 1.00 0.00 H new ATOM 0 HB2 GLU A 21 25.949 3.711 6.107 1.00 0.00 H new ATOM 0 HB3 GLU A 21 26.734 4.829 7.205 1.00 0.00 H new ATOM 0 HG2 GLU A 21 24.219 5.569 5.638 1.00 0.00 H new ATOM 0 HG3 GLU A 21 24.152 4.841 7.230 1.00 0.00 H new ATOM 325 N VAL A 22 28.715 3.958 4.864 1.00 0.00 N ATOM 326 CA VAL A 22 30.131 3.604 4.913 1.00 0.00 C ATOM 327 C VAL A 22 30.947 4.504 3.991 1.00 0.00 C ATOM 328 O VAL A 22 32.117 4.779 4.255 1.00 0.00 O ATOM 329 CB VAL A 22 30.332 2.139 4.517 1.00 0.00 C ATOM 330 CG1 VAL A 22 29.927 1.233 5.682 1.00 0.00 C ATOM 331 CG2 VAL A 22 29.471 1.814 3.297 1.00 0.00 C ATOM 0 H VAL A 22 28.097 3.211 4.548 1.00 0.00 H new ATOM 0 HA VAL A 22 30.477 3.746 5.937 1.00 0.00 H new ATOM 0 HB VAL A 22 31.382 1.972 4.275 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.071 0.190 5.399 1.00 0.00 H new ATOM 0 HG12 VAL A 22 30.543 1.461 6.552 1.00 0.00 H new ATOM 0 HG13 VAL A 22 28.878 1.402 5.926 1.00 0.00 H new ATOM 0 HG21 VAL A 22 29.616 0.771 3.017 1.00 0.00 H new ATOM 0 HG22 VAL A 22 28.421 1.983 3.537 1.00 0.00 H new ATOM 0 HG23 VAL A 22 29.761 2.456 2.465 1.00 0.00 H new ATOM 341 N VAL A 23 30.326 4.955 2.906 1.00 0.00 N ATOM 342 CA VAL A 23 31.012 5.820 1.951 1.00 0.00 C ATOM 343 C VAL A 23 31.648 7.012 2.658 1.00 0.00 C ATOM 344 O VAL A 23 32.708 7.488 2.255 1.00 0.00 O ATOM 345 CB VAL A 23 30.026 6.318 0.892 1.00 0.00 C ATOM 346 CG1 VAL A 23 30.714 7.357 0.005 1.00 0.00 C ATOM 347 CG2 VAL A 23 29.563 5.140 0.033 1.00 0.00 C ATOM 0 H VAL A 23 29.358 4.739 2.667 1.00 0.00 H new ATOM 0 HA VAL A 23 31.799 5.239 1.470 1.00 0.00 H new ATOM 0 HB VAL A 23 29.164 6.771 1.381 1.00 0.00 H new ATOM 0 HG11 VAL A 23 30.013 7.713 -0.750 1.00 0.00 H new ATOM 0 HG12 VAL A 23 31.045 8.196 0.617 1.00 0.00 H new ATOM 0 HG13 VAL A 23 31.576 6.904 -0.485 1.00 0.00 H new ATOM 0 HG21 VAL A 23 28.861 5.494 -0.722 1.00 0.00 H new ATOM 0 HG22 VAL A 23 30.424 4.687 -0.457 1.00 0.00 H new ATOM 0 HG23 VAL A 23 29.074 4.399 0.665 1.00 0.00 H new ATOM 357 N GLU A 24 30.995 7.489 3.713 1.00 0.00 N ATOM 358 CA GLU A 24 31.514 8.628 4.463 1.00 0.00 C ATOM 359 C GLU A 24 32.978 8.405 4.816 1.00 0.00 C ATOM 360 O GLU A 24 33.785 9.334 4.784 1.00 0.00 O ATOM 361 CB GLU A 24 30.710 8.809 5.748 1.00 0.00 C ATOM 362 CG GLU A 24 30.651 10.294 6.121 1.00 0.00 C ATOM 363 CD GLU A 24 31.986 10.737 6.709 1.00 0.00 C ATOM 364 OE1 GLU A 24 32.281 10.339 7.824 1.00 0.00 O ATOM 365 OE2 GLU A 24 32.695 11.467 6.035 1.00 0.00 O ATOM 0 H GLU A 24 30.116 7.110 4.065 1.00 0.00 H new ATOM 0 HA GLU A 24 31.426 9.521 3.845 1.00 0.00 H new ATOM 0 HB2 GLU A 24 29.701 8.418 5.614 1.00 0.00 H new ATOM 0 HB3 GLU A 24 31.168 8.240 6.557 1.00 0.00 H new ATOM 0 HG2 GLU A 24 30.417 10.890 5.239 1.00 0.00 H new ATOM 0 HG3 GLU A 24 29.852 10.465 6.842 1.00 0.00 H new ATOM 372 N GLU A 25 33.312 7.163 5.139 1.00 0.00 N ATOM 373 CA GLU A 25 34.683 6.821 5.483 1.00 0.00 C ATOM 374 C GLU A 25 35.602 7.175 4.323 1.00 0.00 C ATOM 375 O GLU A 25 36.824 7.207 4.466 1.00 0.00 O ATOM 376 CB GLU A 25 34.792 5.325 5.790 1.00 0.00 C ATOM 377 CG GLU A 25 33.911 4.985 6.994 1.00 0.00 C ATOM 378 CD GLU A 25 34.704 4.166 8.006 1.00 0.00 C ATOM 379 OE1 GLU A 25 35.291 3.173 7.606 1.00 0.00 O ATOM 380 OE2 GLU A 25 34.715 4.543 9.166 1.00 0.00 O ATOM 0 H GLU A 25 32.657 6.382 5.170 1.00 0.00 H new ATOM 0 HA GLU A 25 34.979 7.385 6.367 1.00 0.00 H new ATOM 0 HB2 GLU A 25 34.482 4.742 4.923 1.00 0.00 H new ATOM 0 HB3 GLU A 25 35.829 5.060 5.998 1.00 0.00 H new ATOM 0 HG2 GLU A 25 33.548 5.901 7.460 1.00 0.00 H new ATOM 0 HG3 GLU A 25 33.035 4.425 6.667 1.00 0.00 H new ATOM 387 N ALA A 26 34.996 7.434 3.171 1.00 0.00 N ATOM 388 CA ALA A 26 35.756 7.780 1.974 1.00 0.00 C ATOM 389 C ALA A 26 36.565 9.052 2.193 1.00 0.00 C ATOM 390 O ALA A 26 37.739 9.125 1.832 1.00 0.00 O ATOM 391 CB ALA A 26 34.808 7.978 0.791 1.00 0.00 C ATOM 0 H ALA A 26 33.985 7.412 3.039 1.00 0.00 H new ATOM 0 HA ALA A 26 36.443 6.961 1.760 1.00 0.00 H new ATOM 0 HB1 ALA A 26 35.384 8.236 -0.098 1.00 0.00 H new ATOM 0 HB2 ALA A 26 34.255 7.057 0.610 1.00 0.00 H new ATOM 0 HB3 ALA A 26 34.108 8.783 1.016 1.00 0.00 H new ATOM 397 N GLU A 27 35.926 10.050 2.781 1.00 0.00 N ATOM 398 CA GLU A 27 36.588 11.323 3.041 1.00 0.00 C ATOM 399 C GLU A 27 37.791 11.131 3.957 1.00 0.00 C ATOM 400 O GLU A 27 38.821 11.783 3.789 1.00 0.00 O ATOM 401 CB GLU A 27 35.606 12.304 3.685 1.00 0.00 C ATOM 402 CG GLU A 27 36.151 13.727 3.556 1.00 0.00 C ATOM 403 CD GLU A 27 35.309 14.685 4.392 1.00 0.00 C ATOM 404 OE1 GLU A 27 34.121 14.439 4.522 1.00 0.00 O ATOM 405 OE2 GLU A 27 35.865 15.650 4.891 1.00 0.00 O ATOM 0 H GLU A 27 34.954 10.006 3.087 1.00 0.00 H new ATOM 0 HA GLU A 27 36.934 11.727 2.089 1.00 0.00 H new ATOM 0 HB2 GLU A 27 34.632 12.231 3.201 1.00 0.00 H new ATOM 0 HB3 GLU A 27 35.460 12.053 4.736 1.00 0.00 H new ATOM 0 HG2 GLU A 27 37.189 13.759 3.886 1.00 0.00 H new ATOM 0 HG3 GLU A 27 36.139 14.037 2.511 1.00 0.00 H new ATOM 412 N ASN A 28 37.651 10.236 4.927 1.00 0.00 N ATOM 413 CA ASN A 28 38.732 9.969 5.869 1.00 0.00 C ATOM 414 C ASN A 28 39.813 9.106 5.220 1.00 0.00 C ATOM 415 O ASN A 28 39.483 8.360 4.314 1.00 0.00 O ATOM 416 CB ASN A 28 38.171 9.278 7.122 1.00 0.00 C ATOM 417 CG ASN A 28 38.580 7.807 7.162 1.00 0.00 C ATOM 418 OD1 ASN A 28 39.626 7.469 7.717 1.00 0.00 O ATOM 419 ND2 ASN A 28 37.816 6.910 6.603 1.00 0.00 N ATOM 420 OXT ASN A 28 40.954 9.206 5.640 1.00 0.00 O ATOM 0 H ASN A 28 36.806 9.686 5.082 1.00 0.00 H new ATOM 0 HA ASN A 28 39.186 10.916 6.160 1.00 0.00 H new ATOM 0 HB2 ASN A 28 38.535 9.785 8.016 1.00 0.00 H new ATOM 0 HB3 ASN A 28 37.084 9.358 7.130 1.00 0.00 H new ATOM 0 HD21 ASN A 28 38.084 5.926 6.625 1.00 0.00 H new ATOM 0 HD22 ASN A 28 36.950 7.192 6.144 1.00 0.00 H new TER 427 ASN A 28