USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 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 USER MOD Single : A 8 SER OG : rot -162:sc= -3.01! USER MOD Single : A 9 SER OG : rot 180:sc= -0.414 USER MOD Single : A 12 THR OG1 : rot 94:sc= 0.0827 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.113 USER MOD Single : A 14 LYS NZ :NH3+ -150:sc= -0.406 (180deg=-2.08!) USER MOD Single : A 17 LYS NZ :NH3+ -152:sc= -0.0182 (180deg=-0.587) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.153) USER MOD Single : A 28 ASN : amide:sc= -2.25! K(o=-2.3!,f=-0.51) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.124 -8.767 -5.565 1.00 0.00 C HETATM 2 O ACE A 0 0.770 -8.394 -4.447 1.00 0.00 O HETATM 3 CH3 ACE A 0 0.734 -10.147 -6.084 1.00 0.00 C HETATM 0 H1 ACE A 0 0.147 -10.040 -6.996 1.00 0.00 H new HETATM 0 H2 ACE A 0 1.634 -10.723 -6.297 1.00 0.00 H new HETATM 0 H3 ACE A 0 0.142 -10.665 -5.330 1.00 0.00 H new ATOM 7 N SER A 1 1.853 -8.016 -6.388 1.00 0.00 N ATOM 8 CA SER A 1 2.288 -6.675 -6.007 1.00 0.00 C ATOM 9 C SER A 1 2.625 -6.623 -4.521 1.00 0.00 C ATOM 10 O SER A 1 3.789 -6.742 -4.136 1.00 0.00 O ATOM 11 CB SER A 1 1.194 -5.656 -6.333 1.00 0.00 C ATOM 12 OG SER A 1 1.794 -4.470 -6.836 1.00 0.00 O ATOM 0 H SER A 1 2.153 -8.311 -7.317 1.00 0.00 H new ATOM 0 HA SER A 1 3.185 -6.428 -6.574 1.00 0.00 H new ATOM 0 HB2 SER A 1 0.504 -6.069 -7.069 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.611 -5.432 -5.440 1.00 0.00 H new ATOM 0 HG SER A 1 1.097 -3.815 -7.048 1.00 0.00 H new ATOM 18 N ASP A 2 1.605 -6.454 -3.691 1.00 0.00 N ATOM 19 CA ASP A 2 1.812 -6.400 -2.251 1.00 0.00 C ATOM 20 C ASP A 2 2.613 -7.614 -1.799 1.00 0.00 C ATOM 21 O ASP A 2 3.459 -7.519 -0.909 1.00 0.00 O ATOM 22 CB ASP A 2 0.466 -6.371 -1.526 1.00 0.00 C ATOM 23 CG ASP A 2 -0.469 -5.376 -2.205 1.00 0.00 C ATOM 24 OD1 ASP A 2 -0.318 -5.173 -3.398 1.00 0.00 O ATOM 25 OD2 ASP A 2 -1.321 -4.834 -1.523 1.00 0.00 O ATOM 0 H ASP A 2 0.634 -6.353 -3.987 1.00 0.00 H new ATOM 0 HA ASP A 2 2.365 -5.492 -2.008 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.019 -7.365 -1.531 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.611 -6.092 -0.482 1.00 0.00 H new ATOM 30 N ALA A 3 2.347 -8.753 -2.430 1.00 0.00 N ATOM 31 CA ALA A 3 3.056 -9.982 -2.098 1.00 0.00 C ATOM 32 C ALA A 3 4.560 -9.733 -2.100 1.00 0.00 C ATOM 33 O ALA A 3 5.311 -10.401 -1.390 1.00 0.00 O ATOM 34 CB ALA A 3 2.714 -11.072 -3.114 1.00 0.00 C ATOM 0 H ALA A 3 1.651 -8.850 -3.169 1.00 0.00 H new ATOM 0 HA ALA A 3 2.749 -10.309 -1.104 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.248 -11.987 -2.859 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.641 -11.261 -3.097 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.009 -10.746 -4.111 1.00 0.00 H new ATOM 40 N ALA A 4 4.990 -8.762 -2.902 1.00 0.00 N ATOM 41 CA ALA A 4 6.406 -8.427 -2.987 1.00 0.00 C ATOM 42 C ALA A 4 7.009 -8.334 -1.591 1.00 0.00 C ATOM 43 O ALA A 4 8.216 -8.473 -1.411 1.00 0.00 O ATOM 44 CB ALA A 4 6.586 -7.095 -3.716 1.00 0.00 C ATOM 0 H ALA A 4 4.383 -8.198 -3.497 1.00 0.00 H new ATOM 0 HA ALA A 4 6.918 -9.212 -3.544 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.647 -6.853 -3.775 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.175 -7.173 -4.723 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.064 -6.308 -3.171 1.00 0.00 H new ATOM 50 N VAL A 5 6.155 -8.103 -0.602 1.00 0.00 N ATOM 51 CA VAL A 5 6.606 -8.001 0.773 1.00 0.00 C ATOM 52 C VAL A 5 7.484 -9.193 1.110 1.00 0.00 C ATOM 53 O VAL A 5 8.485 -9.063 1.815 1.00 0.00 O ATOM 54 CB VAL A 5 5.407 -7.960 1.722 1.00 0.00 C ATOM 55 CG1 VAL A 5 5.848 -8.413 3.114 1.00 0.00 C ATOM 56 CG2 VAL A 5 4.865 -6.530 1.798 1.00 0.00 C ATOM 0 H VAL A 5 5.150 -7.984 -0.729 1.00 0.00 H new ATOM 0 HA VAL A 5 7.179 -7.081 0.890 1.00 0.00 H new ATOM 0 HB VAL A 5 4.626 -8.624 1.353 1.00 0.00 H new ATOM 0 HG11 VAL A 5 4.996 -8.385 3.793 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.235 -9.430 3.060 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.628 -7.747 3.483 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.011 -6.500 2.474 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.645 -5.865 2.169 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.553 -6.206 0.805 1.00 0.00 H new ATOM 66 N ASP A 6 7.111 -10.357 0.585 1.00 0.00 N ATOM 67 CA ASP A 6 7.889 -11.560 0.826 1.00 0.00 C ATOM 68 C ASP A 6 9.301 -11.355 0.305 1.00 0.00 C ATOM 69 O ASP A 6 10.274 -11.764 0.937 1.00 0.00 O ATOM 70 CB ASP A 6 7.244 -12.759 0.124 1.00 0.00 C ATOM 71 CG ASP A 6 6.867 -13.822 1.151 1.00 0.00 C ATOM 72 OD1 ASP A 6 6.427 -13.450 2.227 1.00 0.00 O ATOM 73 OD2 ASP A 6 7.025 -14.993 0.847 1.00 0.00 O ATOM 0 H ASP A 6 6.287 -10.489 -0.001 1.00 0.00 H new ATOM 0 HA ASP A 6 7.919 -11.760 1.897 1.00 0.00 H new ATOM 0 HB2 ASP A 6 6.357 -12.438 -0.422 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.935 -13.177 -0.608 1.00 0.00 H new ATOM 78 N THR A 7 9.405 -10.685 -0.839 1.00 0.00 N ATOM 79 CA THR A 7 10.710 -10.400 -1.413 1.00 0.00 C ATOM 80 C THR A 7 11.502 -9.553 -0.435 1.00 0.00 C ATOM 81 O THR A 7 12.720 -9.693 -0.318 1.00 0.00 O ATOM 82 CB THR A 7 10.576 -9.661 -2.748 1.00 0.00 C ATOM 83 OG1 THR A 7 9.925 -10.499 -3.691 1.00 0.00 O ATOM 84 CG2 THR A 7 11.968 -9.296 -3.265 1.00 0.00 C ATOM 0 H THR A 7 8.613 -10.335 -1.378 1.00 0.00 H new ATOM 0 HA THR A 7 11.226 -11.342 -1.600 1.00 0.00 H new ATOM 0 HB THR A 7 9.989 -8.753 -2.606 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.838 -10.025 -4.544 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.877 -8.770 -4.215 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.468 -8.653 -2.541 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.553 -10.205 -3.408 1.00 0.00 H new ATOM 92 N SER A 8 10.796 -8.676 0.281 1.00 0.00 N ATOM 93 CA SER A 8 11.457 -7.821 1.259 1.00 0.00 C ATOM 94 C SER A 8 12.470 -8.636 2.053 1.00 0.00 C ATOM 95 O SER A 8 13.492 -8.113 2.498 1.00 0.00 O ATOM 96 CB SER A 8 10.428 -7.211 2.209 1.00 0.00 C ATOM 97 OG SER A 8 9.263 -6.864 1.474 1.00 0.00 O ATOM 0 H SER A 8 9.788 -8.543 0.203 1.00 0.00 H new ATOM 0 HA SER A 8 11.972 -7.017 0.733 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.177 -7.921 2.997 1.00 0.00 H new ATOM 0 HB3 SER A 8 10.843 -6.328 2.695 1.00 0.00 H new ATOM 0 HG SER A 8 8.726 -6.229 1.993 1.00 0.00 H new ATOM 103 N SER A 9 12.182 -9.924 2.215 1.00 0.00 N ATOM 104 CA SER A 9 13.080 -10.810 2.945 1.00 0.00 C ATOM 105 C SER A 9 14.486 -10.717 2.368 1.00 0.00 C ATOM 106 O SER A 9 15.464 -10.585 3.105 1.00 0.00 O ATOM 107 CB SER A 9 12.580 -12.253 2.859 1.00 0.00 C ATOM 108 OG SER A 9 13.136 -12.875 1.708 1.00 0.00 O ATOM 0 H SER A 9 11.341 -10.374 1.854 1.00 0.00 H new ATOM 0 HA SER A 9 13.102 -10.503 3.991 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.864 -12.803 3.756 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.491 -12.270 2.806 1.00 0.00 H new ATOM 0 HG SER A 9 12.819 -13.800 1.651 1.00 0.00 H new ATOM 114 N GLU A 10 14.582 -10.776 1.044 1.00 0.00 N ATOM 115 CA GLU A 10 15.875 -10.684 0.378 1.00 0.00 C ATOM 116 C GLU A 10 16.516 -9.333 0.675 1.00 0.00 C ATOM 117 O GLU A 10 17.692 -9.112 0.388 1.00 0.00 O ATOM 118 CB GLU A 10 15.697 -10.848 -1.132 1.00 0.00 C ATOM 119 CG GLU A 10 14.903 -12.123 -1.419 1.00 0.00 C ATOM 120 CD GLU A 10 15.812 -13.173 -2.047 1.00 0.00 C ATOM 121 OE1 GLU A 10 16.635 -12.802 -2.867 1.00 0.00 O ATOM 122 OE2 GLU A 10 15.672 -14.335 -1.699 1.00 0.00 O ATOM 0 H GLU A 10 13.786 -10.886 0.415 1.00 0.00 H new ATOM 0 HA GLU A 10 16.522 -11.478 0.750 1.00 0.00 H new ATOM 0 HB2 GLU A 10 15.177 -9.983 -1.543 1.00 0.00 H new ATOM 0 HB3 GLU A 10 16.670 -10.896 -1.620 1.00 0.00 H new ATOM 0 HG2 GLU A 10 14.472 -12.509 -0.495 1.00 0.00 H new ATOM 0 HG3 GLU A 10 14.073 -11.901 -2.089 1.00 0.00 H new ATOM 129 N ILE A 11 15.721 -8.437 1.257 1.00 0.00 N ATOM 130 CA ILE A 11 16.191 -7.099 1.604 1.00 0.00 C ATOM 131 C ILE A 11 17.125 -6.545 0.532 1.00 0.00 C ATOM 132 O ILE A 11 17.289 -7.144 -0.528 1.00 0.00 O ATOM 133 CB ILE A 11 16.916 -7.122 2.953 1.00 0.00 C ATOM 134 CG1 ILE A 11 17.981 -8.221 2.954 1.00 0.00 C ATOM 135 CG2 ILE A 11 15.908 -7.395 4.068 1.00 0.00 C ATOM 136 CD1 ILE A 11 18.804 -8.131 4.242 1.00 0.00 C ATOM 0 H ILE A 11 14.746 -8.615 1.498 1.00 0.00 H new ATOM 0 HA ILE A 11 15.318 -6.449 1.672 1.00 0.00 H new ATOM 0 HB ILE A 11 17.395 -6.157 3.117 1.00 0.00 H new ATOM 0 HG12 ILE A 11 17.509 -9.200 2.879 1.00 0.00 H new ATOM 0 HG13 ILE A 11 18.631 -8.113 2.086 1.00 0.00 H new ATOM 0 HG21 ILE A 11 16.423 -7.412 5.028 1.00 0.00 H new ATOM 0 HG22 ILE A 11 15.152 -6.610 4.075 1.00 0.00 H new ATOM 0 HG23 ILE A 11 15.428 -8.359 3.897 1.00 0.00 H new ATOM 0 HD11 ILE A 11 19.563 -8.913 4.244 1.00 0.00 H new ATOM 0 HD12 ILE A 11 19.288 -7.156 4.297 1.00 0.00 H new ATOM 0 HD13 ILE A 11 18.148 -8.260 5.103 1.00 0.00 H new ATOM 148 N THR A 12 17.722 -5.391 0.839 1.00 0.00 N ATOM 149 CA THR A 12 18.650 -4.706 -0.066 1.00 0.00 C ATOM 150 C THR A 12 18.167 -3.287 -0.339 1.00 0.00 C ATOM 151 O THR A 12 18.851 -2.505 -1.000 1.00 0.00 O ATOM 152 CB THR A 12 18.803 -5.454 -1.395 1.00 0.00 C ATOM 153 OG1 THR A 12 19.348 -6.745 -1.153 1.00 0.00 O ATOM 154 CG2 THR A 12 19.746 -4.668 -2.309 1.00 0.00 C ATOM 0 H THR A 12 17.576 -4.904 1.723 1.00 0.00 H new ATOM 0 HA THR A 12 19.623 -4.679 0.425 1.00 0.00 H new ATOM 0 HB THR A 12 17.828 -5.556 -1.872 1.00 0.00 H new ATOM 0 HG1 THR A 12 18.621 -7.397 -1.071 1.00 0.00 H new ATOM 0 HG21 THR A 12 19.858 -5.196 -3.256 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.332 -3.677 -2.493 1.00 0.00 H new ATOM 0 HG23 THR A 12 20.720 -4.571 -1.830 1.00 0.00 H new ATOM 162 N THR A 13 16.988 -2.957 0.177 1.00 0.00 N ATOM 163 CA THR A 13 16.430 -1.623 -0.015 1.00 0.00 C ATOM 164 C THR A 13 17.063 -0.645 0.966 1.00 0.00 C ATOM 165 O THR A 13 17.511 0.435 0.582 1.00 0.00 O ATOM 166 CB THR A 13 14.912 -1.651 0.192 1.00 0.00 C ATOM 167 OG1 THR A 13 14.495 -2.983 0.453 1.00 0.00 O ATOM 168 CG2 THR A 13 14.210 -1.130 -1.065 1.00 0.00 C ATOM 0 H THR A 13 16.405 -3.588 0.726 1.00 0.00 H new ATOM 0 HA THR A 13 16.645 -1.298 -1.033 1.00 0.00 H new ATOM 0 HB THR A 13 14.651 -1.016 1.038 1.00 0.00 H new ATOM 0 HG1 THR A 13 13.524 -3.002 0.587 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.131 -1.151 -0.914 1.00 0.00 H new ATOM 0 HG22 THR A 13 14.529 -0.106 -1.262 1.00 0.00 H new ATOM 0 HG23 THR A 13 14.470 -1.761 -1.915 1.00 0.00 H new ATOM 176 N LYS A 14 17.095 -1.036 2.234 1.00 0.00 N ATOM 177 CA LYS A 14 17.677 -0.193 3.270 1.00 0.00 C ATOM 178 C LYS A 14 19.195 -0.202 3.160 1.00 0.00 C ATOM 179 O LYS A 14 19.856 0.796 3.444 1.00 0.00 O ATOM 180 CB LYS A 14 17.264 -0.709 4.650 1.00 0.00 C ATOM 181 CG LYS A 14 16.632 0.425 5.459 1.00 0.00 C ATOM 182 CD LYS A 14 15.917 -0.158 6.679 1.00 0.00 C ATOM 183 CE LYS A 14 14.511 -0.603 6.280 1.00 0.00 C ATOM 184 NZ LYS A 14 13.807 0.524 5.607 1.00 0.00 N ATOM 0 H LYS A 14 16.727 -1.927 2.568 1.00 0.00 H new ATOM 0 HA LYS A 14 17.314 0.826 3.139 1.00 0.00 H new ATOM 0 HB2 LYS A 14 16.556 -1.531 4.544 1.00 0.00 H new ATOM 0 HB3 LYS A 14 18.133 -1.103 5.176 1.00 0.00 H new ATOM 0 HG2 LYS A 14 17.399 1.131 5.776 1.00 0.00 H new ATOM 0 HG3 LYS A 14 15.926 0.978 4.840 1.00 0.00 H new ATOM 0 HD2 LYS A 14 16.480 -1.004 7.074 1.00 0.00 H new ATOM 0 HD3 LYS A 14 15.863 0.587 7.473 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.566 -1.463 5.612 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.954 -0.919 7.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.785 0.450 5.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 14.159 1.427 5.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.985 0.483 4.583 1.00 0.00 H new ATOM 198 N ASP A 15 19.739 -1.336 2.745 1.00 0.00 N ATOM 199 CA ASP A 15 21.180 -1.470 2.596 1.00 0.00 C ATOM 200 C ASP A 15 21.709 -0.414 1.640 1.00 0.00 C ATOM 201 O ASP A 15 22.798 0.127 1.830 1.00 0.00 O ATOM 202 CB ASP A 15 21.515 -2.850 2.048 1.00 0.00 C ATOM 203 CG ASP A 15 21.170 -3.921 3.077 1.00 0.00 C ATOM 204 OD1 ASP A 15 21.905 -4.047 4.044 1.00 0.00 O ATOM 205 OD2 ASP A 15 20.175 -4.601 2.885 1.00 0.00 O ATOM 0 H ASP A 15 19.207 -2.173 2.506 1.00 0.00 H new ATOM 0 HA ASP A 15 21.645 -1.338 3.573 1.00 0.00 H new ATOM 0 HB2 ASP A 15 20.961 -3.028 1.127 1.00 0.00 H new ATOM 0 HB3 ASP A 15 22.575 -2.903 1.798 1.00 0.00 H new ATOM 210 N LEU A 16 20.925 -0.126 0.612 1.00 0.00 N ATOM 211 CA LEU A 16 21.311 0.867 -0.373 1.00 0.00 C ATOM 212 C LEU A 16 21.649 2.170 0.329 1.00 0.00 C ATOM 213 O LEU A 16 22.499 2.935 -0.126 1.00 0.00 O ATOM 214 CB LEU A 16 20.156 1.094 -1.352 1.00 0.00 C ATOM 215 CG LEU A 16 20.705 1.281 -2.767 1.00 0.00 C ATOM 216 CD1 LEU A 16 20.864 -0.084 -3.440 1.00 0.00 C ATOM 217 CD2 LEU A 16 19.732 2.141 -3.577 1.00 0.00 C ATOM 0 H LEU A 16 20.021 -0.566 0.440 1.00 0.00 H new ATOM 0 HA LEU A 16 22.184 0.514 -0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 16 19.473 0.245 -1.326 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.583 1.973 -1.055 1.00 0.00 H new ATOM 0 HG LEU A 16 21.676 1.774 -2.719 1.00 0.00 H new ATOM 0 HD11 LEU A 16 21.255 0.051 -4.448 1.00 0.00 H new ATOM 0 HD12 LEU A 16 21.555 -0.697 -2.861 1.00 0.00 H new ATOM 0 HD13 LEU A 16 19.895 -0.580 -3.490 1.00 0.00 H new ATOM 0 HD21 LEU A 16 20.120 2.277 -4.587 1.00 0.00 H new ATOM 0 HD22 LEU A 16 18.762 1.646 -3.624 1.00 0.00 H new ATOM 0 HD23 LEU A 16 19.620 3.114 -3.098 1.00 0.00 H new ATOM 229 N LYS A 17 20.981 2.407 1.451 1.00 0.00 N ATOM 230 CA LYS A 17 21.219 3.620 2.228 1.00 0.00 C ATOM 231 C LYS A 17 22.586 3.562 2.898 1.00 0.00 C ATOM 232 O LYS A 17 23.249 4.586 3.071 1.00 0.00 O ATOM 233 CB LYS A 17 20.133 3.797 3.293 1.00 0.00 C ATOM 234 CG LYS A 17 18.774 3.988 2.615 1.00 0.00 C ATOM 235 CD LYS A 17 18.787 5.284 1.801 1.00 0.00 C ATOM 236 CE LYS A 17 17.482 6.049 2.036 1.00 0.00 C ATOM 237 NZ LYS A 17 16.323 5.159 1.743 1.00 0.00 N ATOM 0 H LYS A 17 20.276 1.782 1.842 1.00 0.00 H new ATOM 0 HA LYS A 17 21.191 4.471 1.547 1.00 0.00 H new ATOM 0 HB2 LYS A 17 20.105 2.925 3.947 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.362 4.658 3.920 1.00 0.00 H new ATOM 0 HG2 LYS A 17 18.558 3.140 1.965 1.00 0.00 H new ATOM 0 HG3 LYS A 17 17.984 4.025 3.365 1.00 0.00 H new ATOM 0 HD2 LYS A 17 19.639 5.899 2.091 1.00 0.00 H new ATOM 0 HD3 LYS A 17 18.903 5.059 0.741 1.00 0.00 H new ATOM 0 HE2 LYS A 17 17.434 6.398 3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.446 6.932 1.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 15.512 5.734 1.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 16.579 4.493 0.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 16.068 4.628 2.600 1.00 0.00 H new ATOM 251 N GLU A 18 23.001 2.358 3.275 1.00 0.00 N ATOM 252 CA GLU A 18 24.291 2.177 3.926 1.00 0.00 C ATOM 253 C GLU A 18 25.411 2.636 3.006 1.00 0.00 C ATOM 254 O GLU A 18 26.426 3.164 3.461 1.00 0.00 O ATOM 255 CB GLU A 18 24.497 0.707 4.298 1.00 0.00 C ATOM 256 CG GLU A 18 25.231 0.618 5.639 1.00 0.00 C ATOM 257 CD GLU A 18 24.291 1.007 6.775 1.00 0.00 C ATOM 258 OE1 GLU A 18 23.217 0.435 6.850 1.00 0.00 O ATOM 259 OE2 GLU A 18 24.660 1.871 7.553 1.00 0.00 O ATOM 0 H GLU A 18 22.467 1.499 3.142 1.00 0.00 H new ATOM 0 HA GLU A 18 24.307 2.778 4.835 1.00 0.00 H new ATOM 0 HB2 GLU A 18 23.535 0.199 4.363 1.00 0.00 H new ATOM 0 HB3 GLU A 18 25.072 0.202 3.522 1.00 0.00 H new ATOM 0 HG2 GLU A 18 25.602 -0.395 5.794 1.00 0.00 H new ATOM 0 HG3 GLU A 18 26.099 1.277 5.632 1.00 0.00 H new ATOM 266 N LYS A 19 25.216 2.441 1.707 1.00 0.00 N ATOM 267 CA LYS A 19 26.218 2.852 0.734 1.00 0.00 C ATOM 268 C LYS A 19 26.411 4.361 0.789 1.00 0.00 C ATOM 269 O LYS A 19 27.536 4.852 0.734 1.00 0.00 O ATOM 270 CB LYS A 19 25.783 2.445 -0.677 1.00 0.00 C ATOM 271 CG LYS A 19 26.096 0.964 -0.924 1.00 0.00 C ATOM 272 CD LYS A 19 26.518 0.772 -2.383 1.00 0.00 C ATOM 273 CE LYS A 19 25.354 1.146 -3.302 1.00 0.00 C ATOM 274 NZ LYS A 19 25.875 1.463 -4.663 1.00 0.00 N ATOM 0 H LYS A 19 24.384 2.006 1.308 1.00 0.00 H new ATOM 0 HA LYS A 19 27.159 2.358 0.975 1.00 0.00 H new ATOM 0 HB2 LYS A 19 24.715 2.624 -0.801 1.00 0.00 H new ATOM 0 HB3 LYS A 19 26.297 3.060 -1.415 1.00 0.00 H new ATOM 0 HG2 LYS A 19 26.892 0.633 -0.257 1.00 0.00 H new ATOM 0 HG3 LYS A 19 25.220 0.354 -0.704 1.00 0.00 H new ATOM 0 HD2 LYS A 19 27.386 1.392 -2.607 1.00 0.00 H new ATOM 0 HD3 LYS A 19 26.813 -0.263 -2.555 1.00 0.00 H new ATOM 0 HE2 LYS A 19 24.641 0.323 -3.357 1.00 0.00 H new ATOM 0 HE3 LYS A 19 24.819 2.005 -2.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 25.083 1.717 -5.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 26.539 2.261 -4.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 26.367 0.632 -5.049 1.00 0.00 H new ATOM 288 N LYS A 20 25.309 5.095 0.907 1.00 0.00 N ATOM 289 CA LYS A 20 25.389 6.550 0.976 1.00 0.00 C ATOM 290 C LYS A 20 26.042 6.971 2.285 1.00 0.00 C ATOM 291 O LYS A 20 26.994 7.751 2.294 1.00 0.00 O ATOM 292 CB LYS A 20 23.991 7.169 0.871 1.00 0.00 C ATOM 293 CG LYS A 20 23.503 7.100 -0.579 1.00 0.00 C ATOM 294 CD LYS A 20 22.801 5.762 -0.817 1.00 0.00 C ATOM 295 CE LYS A 20 22.975 5.346 -2.278 1.00 0.00 C ATOM 296 NZ LYS A 20 22.366 6.377 -3.163 1.00 0.00 N ATOM 0 H LYS A 20 24.364 4.714 0.956 1.00 0.00 H new ATOM 0 HA LYS A 20 25.993 6.906 0.141 1.00 0.00 H new ATOM 0 HB2 LYS A 20 23.298 6.638 1.524 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.016 8.205 1.208 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.819 7.923 -0.783 1.00 0.00 H new ATOM 0 HG3 LYS A 20 24.345 7.208 -1.263 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.217 4.999 -0.159 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.741 5.848 -0.576 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.034 5.231 -2.511 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.503 4.379 -2.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 22.269 5.995 -4.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 21.428 6.638 -2.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 22.975 7.220 -3.185 1.00 0.00 H new ATOM 310 N GLU A 21 25.535 6.437 3.389 1.00 0.00 N ATOM 311 CA GLU A 21 26.090 6.756 4.696 1.00 0.00 C ATOM 312 C GLU A 21 27.528 6.257 4.779 1.00 0.00 C ATOM 313 O GLU A 21 28.387 6.896 5.388 1.00 0.00 O ATOM 314 CB GLU A 21 25.249 6.101 5.794 1.00 0.00 C ATOM 315 CG GLU A 21 24.300 7.138 6.399 1.00 0.00 C ATOM 316 CD GLU A 21 24.975 7.841 7.572 1.00 0.00 C ATOM 317 OE1 GLU A 21 25.790 7.211 8.224 1.00 0.00 O ATOM 318 OE2 GLU A 21 24.666 8.999 7.799 1.00 0.00 O ATOM 0 H GLU A 21 24.749 5.788 3.405 1.00 0.00 H new ATOM 0 HA GLU A 21 26.076 7.837 4.836 1.00 0.00 H new ATOM 0 HB2 GLU A 21 24.679 5.268 5.382 1.00 0.00 H new ATOM 0 HB3 GLU A 21 25.898 5.691 6.568 1.00 0.00 H new ATOM 0 HG2 GLU A 21 24.016 7.868 5.642 1.00 0.00 H new ATOM 0 HG3 GLU A 21 23.383 6.653 6.734 1.00 0.00 H new ATOM 325 N VAL A 22 27.782 5.111 4.157 1.00 0.00 N ATOM 326 CA VAL A 22 29.117 4.528 4.158 1.00 0.00 C ATOM 327 C VAL A 22 30.130 5.477 3.519 1.00 0.00 C ATOM 328 O VAL A 22 31.290 5.524 3.929 1.00 0.00 O ATOM 329 CB VAL A 22 29.103 3.203 3.395 1.00 0.00 C ATOM 330 CG1 VAL A 22 30.522 2.858 2.946 1.00 0.00 C ATOM 331 CG2 VAL A 22 28.572 2.096 4.310 1.00 0.00 C ATOM 0 H VAL A 22 27.083 4.570 3.648 1.00 0.00 H new ATOM 0 HA VAL A 22 29.413 4.354 5.192 1.00 0.00 H new ATOM 0 HB VAL A 22 28.459 3.293 2.520 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.512 1.913 2.402 1.00 0.00 H new ATOM 0 HG12 VAL A 22 30.900 3.647 2.296 1.00 0.00 H new ATOM 0 HG13 VAL A 22 31.168 2.767 3.819 1.00 0.00 H new ATOM 0 HG21 VAL A 22 28.561 1.150 3.768 1.00 0.00 H new ATOM 0 HG22 VAL A 22 29.217 2.006 5.184 1.00 0.00 H new ATOM 0 HG23 VAL A 22 27.560 2.343 4.630 1.00 0.00 H new ATOM 341 N VAL A 23 29.688 6.228 2.513 1.00 0.00 N ATOM 342 CA VAL A 23 30.575 7.163 1.827 1.00 0.00 C ATOM 343 C VAL A 23 31.376 7.979 2.834 1.00 0.00 C ATOM 344 O VAL A 23 32.492 8.413 2.548 1.00 0.00 O ATOM 345 CB VAL A 23 29.766 8.107 0.933 1.00 0.00 C ATOM 346 CG1 VAL A 23 30.643 9.288 0.509 1.00 0.00 C ATOM 347 CG2 VAL A 23 29.293 7.354 -0.313 1.00 0.00 C ATOM 0 H VAL A 23 28.732 6.208 2.158 1.00 0.00 H new ATOM 0 HA VAL A 23 31.263 6.586 1.210 1.00 0.00 H new ATOM 0 HB VAL A 23 28.902 8.475 1.486 1.00 0.00 H new ATOM 0 HG11 VAL A 23 30.066 9.959 -0.127 1.00 0.00 H new ATOM 0 HG12 VAL A 23 30.980 9.827 1.394 1.00 0.00 H new ATOM 0 HG13 VAL A 23 31.508 8.919 -0.042 1.00 0.00 H new ATOM 0 HG21 VAL A 23 28.717 8.027 -0.948 1.00 0.00 H new ATOM 0 HG22 VAL A 23 30.157 6.985 -0.865 1.00 0.00 H new ATOM 0 HG23 VAL A 23 28.667 6.513 -0.014 1.00 0.00 H new ATOM 357 N GLU A 24 30.803 8.184 4.014 1.00 0.00 N ATOM 358 CA GLU A 24 31.482 8.950 5.050 1.00 0.00 C ATOM 359 C GLU A 24 32.808 8.296 5.413 1.00 0.00 C ATOM 360 O GLU A 24 33.802 8.978 5.661 1.00 0.00 O ATOM 361 CB GLU A 24 30.601 9.042 6.294 1.00 0.00 C ATOM 362 CG GLU A 24 29.822 10.358 6.275 1.00 0.00 C ATOM 363 CD GLU A 24 30.731 11.509 6.696 1.00 0.00 C ATOM 364 OE1 GLU A 24 30.832 11.752 7.887 1.00 0.00 O ATOM 365 OE2 GLU A 24 31.313 12.129 5.822 1.00 0.00 O ATOM 0 H GLU A 24 29.881 7.835 4.275 1.00 0.00 H new ATOM 0 HA GLU A 24 31.675 9.952 4.667 1.00 0.00 H new ATOM 0 HB2 GLU A 24 29.910 8.199 6.326 1.00 0.00 H new ATOM 0 HB3 GLU A 24 31.216 8.985 7.192 1.00 0.00 H new ATOM 0 HG2 GLU A 24 29.428 10.542 5.276 1.00 0.00 H new ATOM 0 HG3 GLU A 24 28.967 10.294 6.948 1.00 0.00 H new ATOM 372 N GLU A 25 32.816 6.968 5.437 1.00 0.00 N ATOM 373 CA GLU A 25 34.029 6.229 5.763 1.00 0.00 C ATOM 374 C GLU A 25 35.133 6.576 4.774 1.00 0.00 C ATOM 375 O GLU A 25 36.306 6.281 5.004 1.00 0.00 O ATOM 376 CB GLU A 25 33.758 4.722 5.732 1.00 0.00 C ATOM 377 CG GLU A 25 34.579 4.034 6.826 1.00 0.00 C ATOM 378 CD GLU A 25 34.399 2.521 6.740 1.00 0.00 C ATOM 379 OE1 GLU A 25 33.762 2.073 5.801 1.00 0.00 O ATOM 380 OE2 GLU A 25 34.901 1.834 7.615 1.00 0.00 O ATOM 0 H GLU A 25 32.003 6.385 5.236 1.00 0.00 H new ATOM 0 HA GLU A 25 34.348 6.509 6.767 1.00 0.00 H new ATOM 0 HB2 GLU A 25 32.696 4.529 5.884 1.00 0.00 H new ATOM 0 HB3 GLU A 25 34.019 4.315 4.755 1.00 0.00 H new ATOM 0 HG2 GLU A 25 35.633 4.290 6.717 1.00 0.00 H new ATOM 0 HG3 GLU A 25 34.265 4.391 7.807 1.00 0.00 H new ATOM 387 N ALA A 26 34.746 7.209 3.670 1.00 0.00 N ATOM 388 CA ALA A 26 35.707 7.601 2.647 1.00 0.00 C ATOM 389 C ALA A 26 36.731 8.575 3.221 1.00 0.00 C ATOM 390 O ALA A 26 37.865 8.649 2.747 1.00 0.00 O ATOM 391 CB ALA A 26 34.983 8.255 1.469 1.00 0.00 C ATOM 0 H ALA A 26 33.779 7.460 3.463 1.00 0.00 H new ATOM 0 HA ALA A 26 36.225 6.706 2.301 1.00 0.00 H new ATOM 0 HB1 ALA A 26 35.710 8.544 0.710 1.00 0.00 H new ATOM 0 HB2 ALA A 26 34.273 7.548 1.040 1.00 0.00 H new ATOM 0 HB3 ALA A 26 34.449 9.140 1.816 1.00 0.00 H new ATOM 397 N GLU A 27 36.324 9.317 4.248 1.00 0.00 N ATOM 398 CA GLU A 27 37.216 10.279 4.884 1.00 0.00 C ATOM 399 C GLU A 27 38.574 9.643 5.155 1.00 0.00 C ATOM 400 O GLU A 27 39.518 10.317 5.567 1.00 0.00 O ATOM 401 CB GLU A 27 36.605 10.771 6.199 1.00 0.00 C ATOM 402 CG GLU A 27 36.496 9.599 7.176 1.00 0.00 C ATOM 403 CD GLU A 27 36.057 10.099 8.549 1.00 0.00 C ATOM 404 OE1 GLU A 27 35.719 11.267 8.653 1.00 0.00 O ATOM 405 OE2 GLU A 27 36.066 9.306 9.475 1.00 0.00 O ATOM 0 H GLU A 27 35.389 9.271 4.654 1.00 0.00 H new ATOM 0 HA GLU A 27 37.350 11.126 4.211 1.00 0.00 H new ATOM 0 HB2 GLU A 27 37.223 11.560 6.627 1.00 0.00 H new ATOM 0 HB3 GLU A 27 35.620 11.201 6.017 1.00 0.00 H new ATOM 0 HG2 GLU A 27 35.780 8.868 6.801 1.00 0.00 H new ATOM 0 HG3 GLU A 27 37.457 9.091 7.256 1.00 0.00 H new ATOM 412 N ASN A 28 38.665 8.337 4.916 1.00 0.00 N ATOM 413 CA ASN A 28 39.916 7.616 5.135 1.00 0.00 C ATOM 414 C ASN A 28 40.298 6.819 3.891 1.00 0.00 C ATOM 415 O ASN A 28 41.239 7.217 3.223 1.00 0.00 O ATOM 416 CB ASN A 28 39.779 6.664 6.325 1.00 0.00 C ATOM 417 CG ASN A 28 41.140 6.067 6.668 1.00 0.00 C ATOM 418 OD1 ASN A 28 41.670 6.309 7.753 1.00 0.00 O ATOM 419 ND2 ASN A 28 41.741 5.297 5.802 1.00 0.00 N ATOM 420 OXT ASN A 28 39.646 5.823 3.627 1.00 0.00 O ATOM 0 H ASN A 28 37.896 7.761 4.574 1.00 0.00 H new ATOM 0 HA ASN A 28 40.697 8.347 5.345 1.00 0.00 H new ATOM 0 HB2 ASN A 28 39.379 7.199 7.186 1.00 0.00 H new ATOM 0 HB3 ASN A 28 39.072 5.869 6.087 1.00 0.00 H new ATOM 0 HD21 ASN A 28 42.652 4.894 6.023 1.00 0.00 H new ATOM 0 HD22 ASN A 28 41.300 5.098 4.904 1.00 0.00 H new TER 427 ASN A 28