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= -0.435 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -82:sc= 0.271! USER MOD Single : A 9 SER OG : rot -91:sc= 0.481 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -149:sc= -0.1 (180deg=-0.66) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 146:sc= -0.327 (180deg=-1.9!) USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0341) USER MOD Single : A 28 ASN : amide:sc= -2.37! C(o=-2.4!,f=-3.9!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -1.380 1.554 11.638 1.00 0.00 C HETATM 2 O ACE A 0 -0.962 2.567 12.201 1.00 0.00 O HETATM 3 CH3 ACE A 0 -2.548 1.631 10.660 1.00 0.00 C HETATM 0 H1 ACE A 0 -2.226 1.279 9.680 1.00 0.00 H new HETATM 0 H2 ACE A 0 -3.365 1.005 11.019 1.00 0.00 H new HETATM 0 H3 ACE A 0 -2.889 2.663 10.581 1.00 0.00 H new ATOM 7 N SER A 1 -0.858 0.348 11.836 1.00 0.00 N ATOM 8 CA SER A 1 0.263 0.153 12.750 1.00 0.00 C ATOM 9 C SER A 1 0.986 -1.156 12.448 1.00 0.00 C ATOM 10 O SER A 1 1.910 -1.193 11.634 1.00 0.00 O ATOM 11 CB SER A 1 -0.239 0.136 14.193 1.00 0.00 C ATOM 12 OG SER A 1 0.759 -0.432 15.031 1.00 0.00 O ATOM 0 H SER A 1 -1.189 -0.503 11.381 1.00 0.00 H new ATOM 0 HA SER A 1 0.962 0.979 12.615 1.00 0.00 H new ATOM 0 HB2 SER A 1 -0.472 1.149 14.521 1.00 0.00 H new ATOM 0 HB3 SER A 1 -1.161 -0.442 14.263 1.00 0.00 H new ATOM 0 HG SER A 1 0.441 -0.443 15.958 1.00 0.00 H new ATOM 18 N ASP A 2 0.563 -2.228 13.109 1.00 0.00 N ATOM 19 CA ASP A 2 1.182 -3.533 12.905 1.00 0.00 C ATOM 20 C ASP A 2 1.255 -3.863 11.419 1.00 0.00 C ATOM 21 O ASP A 2 2.204 -4.501 10.960 1.00 0.00 O ATOM 22 CB ASP A 2 0.382 -4.610 13.639 1.00 0.00 C ATOM 23 CG ASP A 2 -0.891 -4.006 14.221 1.00 0.00 C ATOM 24 OD1 ASP A 2 -1.523 -3.226 13.527 1.00 0.00 O ATOM 25 OD2 ASP A 2 -1.215 -4.330 15.352 1.00 0.00 O ATOM 0 H ASP A 2 -0.200 -2.220 13.786 1.00 0.00 H new ATOM 0 HA ASP A 2 2.195 -3.504 13.305 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.130 -5.419 12.953 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.986 -5.044 14.436 1.00 0.00 H new ATOM 30 N ALA A 3 0.250 -3.424 10.670 1.00 0.00 N ATOM 31 CA ALA A 3 0.214 -3.677 9.236 1.00 0.00 C ATOM 32 C ALA A 3 1.441 -3.077 8.554 1.00 0.00 C ATOM 33 O ALA A 3 1.787 -3.458 7.436 1.00 0.00 O ATOM 34 CB ALA A 3 -1.058 -3.077 8.635 1.00 0.00 C ATOM 0 H ALA A 3 -0.545 -2.895 11.029 1.00 0.00 H new ATOM 0 HA ALA A 3 0.218 -4.755 9.073 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.079 -3.269 7.562 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.931 -3.532 9.103 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.071 -2.001 8.811 1.00 0.00 H new ATOM 40 N ALA A 4 2.095 -2.141 9.235 1.00 0.00 N ATOM 41 CA ALA A 4 3.283 -1.499 8.685 1.00 0.00 C ATOM 42 C ALA A 4 4.207 -2.544 8.071 1.00 0.00 C ATOM 43 O ALA A 4 4.944 -2.262 7.127 1.00 0.00 O ATOM 44 CB ALA A 4 4.025 -0.737 9.786 1.00 0.00 C ATOM 0 H ALA A 4 1.825 -1.812 10.162 1.00 0.00 H new ATOM 0 HA ALA A 4 2.974 -0.797 7.910 1.00 0.00 H new ATOM 0 HB1 ALA A 4 4.911 -0.261 9.365 1.00 0.00 H new ATOM 0 HB2 ALA A 4 3.369 0.025 10.207 1.00 0.00 H new ATOM 0 HB3 ALA A 4 4.324 -1.432 10.571 1.00 0.00 H new ATOM 50 N VAL A 5 4.155 -3.755 8.613 1.00 0.00 N ATOM 51 CA VAL A 5 4.980 -4.842 8.116 1.00 0.00 C ATOM 52 C VAL A 5 4.977 -4.835 6.597 1.00 0.00 C ATOM 53 O VAL A 5 5.974 -5.183 5.963 1.00 0.00 O ATOM 54 CB VAL A 5 4.461 -6.186 8.635 1.00 0.00 C ATOM 55 CG1 VAL A 5 2.986 -6.352 8.263 1.00 0.00 C ATOM 56 CG2 VAL A 5 5.275 -7.319 8.006 1.00 0.00 C ATOM 0 H VAL A 5 3.550 -4.006 9.395 1.00 0.00 H new ATOM 0 HA VAL A 5 6.000 -4.702 8.474 1.00 0.00 H new ATOM 0 HB VAL A 5 4.563 -6.217 9.720 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.623 -7.310 8.635 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.405 -5.545 8.710 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.878 -6.319 7.179 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.908 -8.278 8.373 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.172 -7.282 6.921 1.00 0.00 H new ATOM 0 HG23 VAL A 5 6.325 -7.205 8.275 1.00 0.00 H new ATOM 66 N ASP A 6 3.859 -4.416 6.012 1.00 0.00 N ATOM 67 CA ASP A 6 3.774 -4.353 4.563 1.00 0.00 C ATOM 68 C ASP A 6 4.872 -3.436 4.057 1.00 0.00 C ATOM 69 O ASP A 6 5.532 -3.721 3.057 1.00 0.00 O ATOM 70 CB ASP A 6 2.407 -3.819 4.131 1.00 0.00 C ATOM 71 CG ASP A 6 1.503 -4.975 3.716 1.00 0.00 C ATOM 72 OD1 ASP A 6 1.038 -5.682 4.595 1.00 0.00 O ATOM 73 OD2 ASP A 6 1.293 -5.138 2.525 1.00 0.00 O ATOM 0 H ASP A 6 3.018 -4.122 6.509 1.00 0.00 H new ATOM 0 HA ASP A 6 3.896 -5.352 4.144 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.949 -3.264 4.950 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.525 -3.123 3.301 1.00 0.00 H new ATOM 78 N THR A 7 5.089 -2.350 4.791 1.00 0.00 N ATOM 79 CA THR A 7 6.143 -1.409 4.451 1.00 0.00 C ATOM 80 C THR A 7 7.489 -2.114 4.530 1.00 0.00 C ATOM 81 O THR A 7 8.390 -1.858 3.731 1.00 0.00 O ATOM 82 CB THR A 7 6.124 -0.214 5.409 1.00 0.00 C ATOM 83 OG1 THR A 7 4.944 0.547 5.194 1.00 0.00 O ATOM 84 CG2 THR A 7 7.351 0.664 5.155 1.00 0.00 C ATOM 0 H THR A 7 4.550 -2.103 5.621 1.00 0.00 H new ATOM 0 HA THR A 7 5.980 -1.041 3.438 1.00 0.00 H new ATOM 0 HB THR A 7 6.142 -0.573 6.438 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.931 1.311 5.808 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.337 1.514 5.837 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.257 0.080 5.321 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.334 1.024 4.126 1.00 0.00 H new ATOM 92 N SER A 8 7.612 -3.009 5.513 1.00 0.00 N ATOM 93 CA SER A 8 8.852 -3.757 5.702 1.00 0.00 C ATOM 94 C SER A 8 9.210 -4.546 4.446 1.00 0.00 C ATOM 95 O SER A 8 10.356 -4.958 4.265 1.00 0.00 O ATOM 96 CB SER A 8 8.703 -4.719 6.883 1.00 0.00 C ATOM 97 OG SER A 8 8.025 -5.892 6.451 1.00 0.00 O ATOM 0 H SER A 8 6.875 -3.230 6.183 1.00 0.00 H new ATOM 0 HA SER A 8 9.652 -3.045 5.905 1.00 0.00 H new ATOM 0 HB2 SER A 8 9.684 -4.978 7.282 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.147 -4.240 7.689 1.00 0.00 H new ATOM 0 HG SER A 8 7.059 -5.727 6.444 1.00 0.00 H new ATOM 103 N SER A 9 8.223 -4.759 3.582 1.00 0.00 N ATOM 104 CA SER A 9 8.446 -5.508 2.350 1.00 0.00 C ATOM 105 C SER A 9 9.418 -4.773 1.430 1.00 0.00 C ATOM 106 O SER A 9 10.147 -5.398 0.660 1.00 0.00 O ATOM 107 CB SER A 9 7.121 -5.719 1.622 1.00 0.00 C ATOM 108 OG SER A 9 6.883 -4.618 0.756 1.00 0.00 O ATOM 0 H SER A 9 7.267 -4.426 3.710 1.00 0.00 H new ATOM 0 HA SER A 9 8.879 -6.473 2.615 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.150 -6.647 1.051 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.308 -5.813 2.342 1.00 0.00 H new ATOM 0 HG SER A 9 6.364 -3.935 1.230 1.00 0.00 H new ATOM 114 N GLU A 10 9.418 -3.448 1.506 1.00 0.00 N ATOM 115 CA GLU A 10 10.302 -2.645 0.667 1.00 0.00 C ATOM 116 C GLU A 10 11.759 -2.827 1.082 1.00 0.00 C ATOM 117 O GLU A 10 12.660 -2.792 0.244 1.00 0.00 O ATOM 118 CB GLU A 10 9.921 -1.168 0.775 1.00 0.00 C ATOM 119 CG GLU A 10 10.296 -0.447 -0.521 1.00 0.00 C ATOM 120 CD GLU A 10 10.137 1.059 -0.345 1.00 0.00 C ATOM 121 OE1 GLU A 10 9.465 1.457 0.594 1.00 0.00 O ATOM 122 OE2 GLU A 10 10.690 1.792 -1.148 1.00 0.00 O ATOM 0 H GLU A 10 8.822 -2.909 2.134 1.00 0.00 H new ATOM 0 HA GLU A 10 10.189 -2.978 -0.365 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.852 -1.070 0.961 1.00 0.00 H new ATOM 0 HB3 GLU A 10 10.435 -0.710 1.620 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.325 -0.683 -0.793 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.662 -0.795 -1.337 1.00 0.00 H new ATOM 129 N ILE A 11 11.976 -3.014 2.380 1.00 0.00 N ATOM 130 CA ILE A 11 13.321 -3.196 2.921 1.00 0.00 C ATOM 131 C ILE A 11 14.306 -3.633 1.838 1.00 0.00 C ATOM 132 O ILE A 11 14.646 -4.810 1.731 1.00 0.00 O ATOM 133 CB ILE A 11 13.288 -4.236 4.041 1.00 0.00 C ATOM 134 CG1 ILE A 11 14.619 -4.215 4.800 1.00 0.00 C ATOM 135 CG2 ILE A 11 13.061 -5.627 3.446 1.00 0.00 C ATOM 136 CD1 ILE A 11 14.363 -3.852 6.265 1.00 0.00 C ATOM 0 H ILE A 11 11.235 -3.044 3.080 1.00 0.00 H new ATOM 0 HA ILE A 11 13.659 -2.238 3.315 1.00 0.00 H new ATOM 0 HB ILE A 11 12.475 -4.000 4.727 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.103 -5.189 4.735 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.297 -3.491 4.348 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.038 -6.366 4.247 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.112 -5.643 2.910 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.871 -5.864 2.756 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.309 -3.837 6.807 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.897 -2.868 6.320 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.700 -4.593 6.713 1.00 0.00 H new ATOM 148 N THR A 12 14.769 -2.669 1.048 1.00 0.00 N ATOM 149 CA THR A 12 15.725 -2.952 -0.018 1.00 0.00 C ATOM 150 C THR A 12 16.435 -1.677 -0.435 1.00 0.00 C ATOM 151 O THR A 12 17.664 -1.627 -0.496 1.00 0.00 O ATOM 152 CB THR A 12 15.014 -3.579 -1.221 1.00 0.00 C ATOM 153 OG1 THR A 12 15.952 -4.332 -1.976 1.00 0.00 O ATOM 154 CG2 THR A 12 14.410 -2.482 -2.102 1.00 0.00 C ATOM 0 H THR A 12 14.499 -1.688 1.125 1.00 0.00 H new ATOM 0 HA THR A 12 16.464 -3.661 0.356 1.00 0.00 H new ATOM 0 HB THR A 12 14.215 -4.231 -0.869 1.00 0.00 H new ATOM 0 HG1 THR A 12 15.502 -4.737 -2.747 1.00 0.00 H new ATOM 0 HG21 THR A 12 13.906 -2.937 -2.955 1.00 0.00 H new ATOM 0 HG22 THR A 12 13.691 -1.904 -1.522 1.00 0.00 H new ATOM 0 HG23 THR A 12 15.202 -1.823 -2.457 1.00 0.00 H new ATOM 162 N THR A 13 15.656 -0.638 -0.696 1.00 0.00 N ATOM 163 CA THR A 13 16.225 0.644 -1.078 1.00 0.00 C ATOM 164 C THR A 13 16.819 1.303 0.158 1.00 0.00 C ATOM 165 O THR A 13 17.769 2.081 0.072 1.00 0.00 O ATOM 166 CB THR A 13 15.142 1.538 -1.691 1.00 0.00 C ATOM 167 OG1 THR A 13 15.111 1.344 -3.098 1.00 0.00 O ATOM 168 CG2 THR A 13 15.442 3.006 -1.383 1.00 0.00 C ATOM 0 H THR A 13 14.637 -0.657 -0.651 1.00 0.00 H new ATOM 0 HA THR A 13 17.006 0.495 -1.823 1.00 0.00 H new ATOM 0 HB THR A 13 14.174 1.275 -1.264 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.418 1.914 -3.492 1.00 0.00 H new ATOM 0 HG21 THR A 13 14.668 3.635 -1.822 1.00 0.00 H new ATOM 0 HG22 THR A 13 15.462 3.155 -0.303 1.00 0.00 H new ATOM 0 HG23 THR A 13 16.411 3.275 -1.804 1.00 0.00 H new ATOM 176 N LYS A 14 16.253 0.960 1.311 1.00 0.00 N ATOM 177 CA LYS A 14 16.727 1.492 2.578 1.00 0.00 C ATOM 178 C LYS A 14 18.035 0.816 2.960 1.00 0.00 C ATOM 179 O LYS A 14 18.981 1.468 3.403 1.00 0.00 O ATOM 180 CB LYS A 14 15.681 1.245 3.667 1.00 0.00 C ATOM 181 CG LYS A 14 15.382 2.550 4.404 1.00 0.00 C ATOM 182 CD LYS A 14 14.151 2.358 5.293 1.00 0.00 C ATOM 183 CE LYS A 14 14.282 3.231 6.541 1.00 0.00 C ATOM 184 NZ LYS A 14 15.376 2.702 7.401 1.00 0.00 N ATOM 0 H LYS A 14 15.466 0.316 1.391 1.00 0.00 H new ATOM 0 HA LYS A 14 16.892 2.565 2.477 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.767 0.850 3.223 1.00 0.00 H new ATOM 0 HB3 LYS A 14 16.044 0.495 4.370 1.00 0.00 H new ATOM 0 HG2 LYS A 14 16.240 2.844 5.009 1.00 0.00 H new ATOM 0 HG3 LYS A 14 15.206 3.353 3.688 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.248 2.623 4.744 1.00 0.00 H new ATOM 0 HD3 LYS A 14 14.055 1.310 5.578 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.494 4.262 6.257 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.342 3.239 7.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.158 2.898 8.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.462 1.675 7.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.272 3.163 7.145 1.00 0.00 H new ATOM 198 N ASP A 15 18.087 -0.496 2.761 1.00 0.00 N ATOM 199 CA ASP A 15 19.292 -1.252 3.063 1.00 0.00 C ATOM 200 C ASP A 15 20.446 -0.671 2.270 1.00 0.00 C ATOM 201 O ASP A 15 21.575 -0.581 2.749 1.00 0.00 O ATOM 202 CB ASP A 15 19.101 -2.717 2.675 1.00 0.00 C ATOM 203 CG ASP A 15 18.794 -3.557 3.910 1.00 0.00 C ATOM 204 OD1 ASP A 15 19.667 -3.672 4.755 1.00 0.00 O ATOM 205 OD2 ASP A 15 17.693 -4.074 3.991 1.00 0.00 O ATOM 0 H ASP A 15 17.315 -1.053 2.395 1.00 0.00 H new ATOM 0 HA ASP A 15 19.501 -1.191 4.131 1.00 0.00 H new ATOM 0 HB2 ASP A 15 18.288 -2.806 1.955 1.00 0.00 H new ATOM 0 HB3 ASP A 15 20.001 -3.091 2.187 1.00 0.00 H new ATOM 210 N LEU A 16 20.136 -0.266 1.049 1.00 0.00 N ATOM 211 CA LEU A 16 21.129 0.328 0.170 1.00 0.00 C ATOM 212 C LEU A 16 21.803 1.499 0.873 1.00 0.00 C ATOM 213 O LEU A 16 22.966 1.812 0.615 1.00 0.00 O ATOM 214 CB LEU A 16 20.444 0.826 -1.105 1.00 0.00 C ATOM 215 CG LEU A 16 21.399 0.712 -2.296 1.00 0.00 C ATOM 216 CD1 LEU A 16 20.976 -0.462 -3.179 1.00 0.00 C ATOM 217 CD2 LEU A 16 21.344 2.005 -3.111 1.00 0.00 C ATOM 0 H LEU A 16 19.203 -0.338 0.644 1.00 0.00 H new ATOM 0 HA LEU A 16 21.880 -0.420 -0.085 1.00 0.00 H new ATOM 0 HB2 LEU A 16 19.543 0.242 -1.294 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.131 1.862 -0.978 1.00 0.00 H new ATOM 0 HG LEU A 16 22.414 0.547 -1.935 1.00 0.00 H new ATOM 0 HD11 LEU A 16 21.656 -0.543 -4.027 1.00 0.00 H new ATOM 0 HD12 LEU A 16 21.008 -1.384 -2.599 1.00 0.00 H new ATOM 0 HD13 LEU A 16 19.962 -0.297 -3.542 1.00 0.00 H new ATOM 0 HD21 LEU A 16 22.023 1.929 -3.961 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.328 2.165 -3.471 1.00 0.00 H new ATOM 0 HD23 LEU A 16 21.642 2.844 -2.483 1.00 0.00 H new ATOM 229 N LYS A 17 21.053 2.141 1.760 1.00 0.00 N ATOM 230 CA LYS A 17 21.566 3.286 2.503 1.00 0.00 C ATOM 231 C LYS A 17 22.799 2.897 3.315 1.00 0.00 C ATOM 232 O LYS A 17 23.731 3.688 3.463 1.00 0.00 O ATOM 233 CB LYS A 17 20.481 3.820 3.443 1.00 0.00 C ATOM 234 CG LYS A 17 20.831 5.242 3.893 1.00 0.00 C ATOM 235 CD LYS A 17 19.604 6.143 3.730 1.00 0.00 C ATOM 236 CE LYS A 17 19.481 6.578 2.268 1.00 0.00 C ATOM 237 NZ LYS A 17 18.056 6.883 1.957 1.00 0.00 N ATOM 0 H LYS A 17 20.090 1.889 1.982 1.00 0.00 H new ATOM 0 HA LYS A 17 21.849 4.061 1.790 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.516 3.817 2.936 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.387 3.168 4.311 1.00 0.00 H new ATOM 0 HG2 LYS A 17 21.156 5.236 4.933 1.00 0.00 H new ATOM 0 HG3 LYS A 17 21.661 5.629 3.302 1.00 0.00 H new ATOM 0 HD2 LYS A 17 18.705 5.610 4.039 1.00 0.00 H new ATOM 0 HD3 LYS A 17 19.694 7.018 4.374 1.00 0.00 H new ATOM 0 HE2 LYS A 17 20.100 7.457 2.086 1.00 0.00 H new ATOM 0 HE3 LYS A 17 19.847 5.789 1.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 17.973 7.179 0.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.477 6.034 2.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 17.722 7.650 2.575 1.00 0.00 H new ATOM 251 N GLU A 18 22.792 1.678 3.840 1.00 0.00 N ATOM 252 CA GLU A 18 23.914 1.193 4.639 1.00 0.00 C ATOM 253 C GLU A 18 25.206 1.238 3.829 1.00 0.00 C ATOM 254 O GLU A 18 26.258 1.622 4.342 1.00 0.00 O ATOM 255 CB GLU A 18 23.648 -0.242 5.103 1.00 0.00 C ATOM 256 CG GLU A 18 23.330 -0.247 6.600 1.00 0.00 C ATOM 257 CD GLU A 18 22.059 0.553 6.865 1.00 0.00 C ATOM 258 OE1 GLU A 18 21.503 1.077 5.915 1.00 0.00 O ATOM 259 OE2 GLU A 18 21.660 0.629 8.015 1.00 0.00 O ATOM 0 H GLU A 18 22.029 1.010 3.729 1.00 0.00 H new ATOM 0 HA GLU A 18 24.021 1.840 5.510 1.00 0.00 H new ATOM 0 HB2 GLU A 18 22.816 -0.668 4.543 1.00 0.00 H new ATOM 0 HB3 GLU A 18 24.519 -0.867 4.904 1.00 0.00 H new ATOM 0 HG2 GLU A 18 23.205 -1.272 6.950 1.00 0.00 H new ATOM 0 HG3 GLU A 18 24.162 0.181 7.159 1.00 0.00 H new ATOM 266 N LYS A 19 25.119 0.846 2.565 1.00 0.00 N ATOM 267 CA LYS A 19 26.287 0.848 1.691 1.00 0.00 C ATOM 268 C LYS A 19 26.746 2.274 1.419 1.00 0.00 C ATOM 269 O LYS A 19 27.940 2.573 1.460 1.00 0.00 O ATOM 270 CB LYS A 19 25.953 0.154 0.372 1.00 0.00 C ATOM 271 CG LYS A 19 26.322 -1.326 0.467 1.00 0.00 C ATOM 272 CD LYS A 19 25.985 -2.023 -0.851 1.00 0.00 C ATOM 273 CE LYS A 19 27.154 -1.860 -1.824 1.00 0.00 C ATOM 274 NZ LYS A 19 28.400 -2.378 -1.192 1.00 0.00 N ATOM 0 H LYS A 19 24.258 0.524 2.123 1.00 0.00 H new ATOM 0 HA LYS A 19 27.093 0.308 2.188 1.00 0.00 H new ATOM 0 HB2 LYS A 19 24.891 0.261 0.151 1.00 0.00 H new ATOM 0 HB3 LYS A 19 26.498 0.624 -0.447 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.384 -1.433 0.686 1.00 0.00 H new ATOM 0 HG3 LYS A 19 25.779 -1.795 1.288 1.00 0.00 H new ATOM 0 HD2 LYS A 19 25.788 -3.081 -0.676 1.00 0.00 H new ATOM 0 HD3 LYS A 19 25.078 -1.596 -1.280 1.00 0.00 H new ATOM 0 HE2 LYS A 19 26.950 -2.400 -2.748 1.00 0.00 H new ATOM 0 HE3 LYS A 19 27.277 -0.810 -2.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 29.007 -2.805 -1.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 28.908 -1.595 -0.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 28.156 -3.096 -0.481 1.00 0.00 H new ATOM 288 N LYS A 20 25.790 3.154 1.144 1.00 0.00 N ATOM 289 CA LYS A 20 26.111 4.548 0.874 1.00 0.00 C ATOM 290 C LYS A 20 26.759 5.183 2.097 1.00 0.00 C ATOM 291 O LYS A 20 27.583 6.089 1.978 1.00 0.00 O ATOM 292 CB LYS A 20 24.841 5.316 0.505 1.00 0.00 C ATOM 293 CG LYS A 20 25.136 6.258 -0.665 1.00 0.00 C ATOM 294 CD LYS A 20 25.096 5.470 -1.978 1.00 0.00 C ATOM 295 CE LYS A 20 26.379 5.731 -2.773 1.00 0.00 C ATOM 296 NZ LYS A 20 26.401 7.148 -3.234 1.00 0.00 N ATOM 0 H LYS A 20 24.796 2.929 1.103 1.00 0.00 H new ATOM 0 HA LYS A 20 26.810 4.591 0.039 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.048 4.619 0.234 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.485 5.886 1.364 1.00 0.00 H new ATOM 0 HG2 LYS A 20 24.403 7.064 -0.690 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.115 6.720 -0.536 1.00 0.00 H new ATOM 0 HD2 LYS A 20 24.995 4.405 -1.772 1.00 0.00 H new ATOM 0 HD3 LYS A 20 24.226 5.765 -2.565 1.00 0.00 H new ATOM 0 HE2 LYS A 20 27.251 5.526 -2.153 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.432 5.058 -3.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 27.220 7.297 -3.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.526 7.357 -3.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 26.473 7.780 -2.411 1.00 0.00 H new ATOM 310 N GLU A 21 26.384 4.693 3.274 1.00 0.00 N ATOM 311 CA GLU A 21 26.935 5.212 4.518 1.00 0.00 C ATOM 312 C GLU A 21 28.451 5.048 4.538 1.00 0.00 C ATOM 313 O GLU A 21 29.167 5.891 5.074 1.00 0.00 O ATOM 314 CB GLU A 21 26.325 4.469 5.709 1.00 0.00 C ATOM 315 CG GLU A 21 25.325 5.379 6.425 1.00 0.00 C ATOM 316 CD GLU A 21 24.403 4.546 7.310 1.00 0.00 C ATOM 317 OE1 GLU A 21 24.753 3.411 7.592 1.00 0.00 O ATOM 318 OE2 GLU A 21 23.362 5.053 7.691 1.00 0.00 O ATOM 0 H GLU A 21 25.705 3.941 3.391 1.00 0.00 H new ATOM 0 HA GLU A 21 26.692 6.272 4.588 1.00 0.00 H new ATOM 0 HB2 GLU A 21 25.827 3.562 5.368 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.110 4.161 6.399 1.00 0.00 H new ATOM 0 HG2 GLU A 21 25.857 6.113 7.030 1.00 0.00 H new ATOM 0 HG3 GLU A 21 24.737 5.934 5.694 1.00 0.00 H new ATOM 325 N VAL A 22 28.934 3.957 3.953 1.00 0.00 N ATOM 326 CA VAL A 22 30.368 3.697 3.915 1.00 0.00 C ATOM 327 C VAL A 22 31.107 4.852 3.247 1.00 0.00 C ATOM 328 O VAL A 22 32.280 5.096 3.530 1.00 0.00 O ATOM 329 CB VAL A 22 30.645 2.402 3.152 1.00 0.00 C ATOM 330 CG1 VAL A 22 32.149 2.274 2.897 1.00 0.00 C ATOM 331 CG2 VAL A 22 30.164 1.206 3.980 1.00 0.00 C ATOM 0 H VAL A 22 28.359 3.245 3.503 1.00 0.00 H new ATOM 0 HA VAL A 22 30.726 3.598 4.940 1.00 0.00 H new ATOM 0 HB VAL A 22 30.114 2.420 2.200 1.00 0.00 H new ATOM 0 HG11 VAL A 22 32.349 1.351 2.353 1.00 0.00 H new ATOM 0 HG12 VAL A 22 32.492 3.124 2.307 1.00 0.00 H new ATOM 0 HG13 VAL A 22 32.679 2.256 3.849 1.00 0.00 H new ATOM 0 HG21 VAL A 22 30.362 0.283 3.435 1.00 0.00 H new ATOM 0 HG22 VAL A 22 30.694 1.186 4.932 1.00 0.00 H new ATOM 0 HG23 VAL A 22 29.093 1.297 4.163 1.00 0.00 H new ATOM 341 N VAL A 23 30.417 5.561 2.360 1.00 0.00 N ATOM 342 CA VAL A 23 31.025 6.686 1.661 1.00 0.00 C ATOM 343 C VAL A 23 31.599 7.687 2.657 1.00 0.00 C ATOM 344 O VAL A 23 32.620 8.322 2.392 1.00 0.00 O ATOM 345 CB VAL A 23 29.986 7.377 0.773 1.00 0.00 C ATOM 346 CG1 VAL A 23 30.597 8.633 0.148 1.00 0.00 C ATOM 347 CG2 VAL A 23 29.547 6.418 -0.337 1.00 0.00 C ATOM 0 H VAL A 23 29.445 5.379 2.110 1.00 0.00 H new ATOM 0 HA VAL A 23 31.835 6.308 1.038 1.00 0.00 H new ATOM 0 HB VAL A 23 29.123 7.657 1.377 1.00 0.00 H new ATOM 0 HG11 VAL A 23 29.856 9.123 -0.483 1.00 0.00 H new ATOM 0 HG12 VAL A 23 30.910 9.317 0.937 1.00 0.00 H new ATOM 0 HG13 VAL A 23 31.461 8.356 -0.456 1.00 0.00 H new ATOM 0 HG21 VAL A 23 28.807 6.908 -0.970 1.00 0.00 H new ATOM 0 HG22 VAL A 23 30.411 6.138 -0.939 1.00 0.00 H new ATOM 0 HG23 VAL A 23 29.109 5.524 0.107 1.00 0.00 H new ATOM 357 N GLU A 24 30.948 7.817 3.808 1.00 0.00 N ATOM 358 CA GLU A 24 31.419 8.738 4.834 1.00 0.00 C ATOM 359 C GLU A 24 32.885 8.465 5.135 1.00 0.00 C ATOM 360 O GLU A 24 33.669 9.387 5.361 1.00 0.00 O ATOM 361 CB GLU A 24 30.598 8.567 6.111 1.00 0.00 C ATOM 362 CG GLU A 24 29.727 9.804 6.337 1.00 0.00 C ATOM 363 CD GLU A 24 28.788 9.567 7.514 1.00 0.00 C ATOM 364 OE1 GLU A 24 28.347 8.441 7.678 1.00 0.00 O ATOM 365 OE2 GLU A 24 28.524 10.515 8.236 1.00 0.00 O ATOM 0 H GLU A 24 30.102 7.302 4.052 1.00 0.00 H new ATOM 0 HA GLU A 24 31.305 9.759 4.470 1.00 0.00 H new ATOM 0 HB2 GLU A 24 29.971 7.679 6.035 1.00 0.00 H new ATOM 0 HB3 GLU A 24 31.261 8.417 6.963 1.00 0.00 H new ATOM 0 HG2 GLU A 24 30.356 10.672 6.531 1.00 0.00 H new ATOM 0 HG3 GLU A 24 29.150 10.023 5.438 1.00 0.00 H new ATOM 372 N GLU A 25 33.247 7.188 5.125 1.00 0.00 N ATOM 373 CA GLU A 25 34.623 6.797 5.388 1.00 0.00 C ATOM 374 C GLU A 25 35.556 7.546 4.449 1.00 0.00 C ATOM 375 O GLU A 25 36.762 7.624 4.681 1.00 0.00 O ATOM 376 CB GLU A 25 34.788 5.291 5.183 1.00 0.00 C ATOM 377 CG GLU A 25 34.002 4.538 6.258 1.00 0.00 C ATOM 378 CD GLU A 25 34.080 3.036 6.004 1.00 0.00 C ATOM 379 OE1 GLU A 25 34.988 2.621 5.303 1.00 0.00 O ATOM 380 OE2 GLU A 25 33.230 2.325 6.513 1.00 0.00 O ATOM 0 H GLU A 25 32.611 6.412 4.939 1.00 0.00 H new ATOM 0 HA GLU A 25 34.872 7.045 6.420 1.00 0.00 H new ATOM 0 HB2 GLU A 25 34.432 5.007 4.192 1.00 0.00 H new ATOM 0 HB3 GLU A 25 35.843 5.020 5.233 1.00 0.00 H new ATOM 0 HG2 GLU A 25 34.404 4.770 7.244 1.00 0.00 H new ATOM 0 HG3 GLU A 25 32.961 4.862 6.254 1.00 0.00 H new ATOM 387 N ALA A 26 34.981 8.097 3.385 1.00 0.00 N ATOM 388 CA ALA A 26 35.764 8.843 2.407 1.00 0.00 C ATOM 389 C ALA A 26 36.589 9.925 3.096 1.00 0.00 C ATOM 390 O ALA A 26 37.706 10.228 2.676 1.00 0.00 O ATOM 391 CB ALA A 26 34.837 9.486 1.374 1.00 0.00 C ATOM 0 H ALA A 26 33.984 8.042 3.179 1.00 0.00 H new ATOM 0 HA ALA A 26 36.439 8.150 1.905 1.00 0.00 H new ATOM 0 HB1 ALA A 26 35.431 10.041 0.648 1.00 0.00 H new ATOM 0 HB2 ALA A 26 34.269 8.709 0.861 1.00 0.00 H new ATOM 0 HB3 ALA A 26 34.149 10.166 1.876 1.00 0.00 H new ATOM 397 N GLU A 27 36.031 10.498 4.155 1.00 0.00 N ATOM 398 CA GLU A 27 36.722 11.546 4.899 1.00 0.00 C ATOM 399 C GLU A 27 38.155 11.125 5.208 1.00 0.00 C ATOM 400 O GLU A 27 39.014 11.965 5.480 1.00 0.00 O ATOM 401 CB GLU A 27 35.978 11.832 6.207 1.00 0.00 C ATOM 402 CG GLU A 27 36.667 12.982 6.944 1.00 0.00 C ATOM 403 CD GLU A 27 35.656 13.731 7.807 1.00 0.00 C ATOM 404 OE1 GLU A 27 34.981 13.084 8.591 1.00 0.00 O ATOM 405 OE2 GLU A 27 35.570 14.939 7.668 1.00 0.00 O ATOM 0 H GLU A 27 35.108 10.258 4.517 1.00 0.00 H new ATOM 0 HA GLU A 27 36.744 12.448 4.288 1.00 0.00 H new ATOM 0 HB2 GLU A 27 34.940 12.090 5.998 1.00 0.00 H new ATOM 0 HB3 GLU A 27 35.965 10.940 6.833 1.00 0.00 H new ATOM 0 HG2 GLU A 27 37.473 12.594 7.567 1.00 0.00 H new ATOM 0 HG3 GLU A 27 37.121 13.665 6.226 1.00 0.00 H new ATOM 412 N ASN A 28 38.406 9.820 5.163 1.00 0.00 N ATOM 413 CA ASN A 28 39.740 9.298 5.440 1.00 0.00 C ATOM 414 C ASN A 28 40.180 8.335 4.342 1.00 0.00 C ATOM 415 O ASN A 28 41.162 7.642 4.549 1.00 0.00 O ATOM 416 CB ASN A 28 39.749 8.575 6.787 1.00 0.00 C ATOM 417 CG ASN A 28 38.394 7.921 7.039 1.00 0.00 C ATOM 418 OD1 ASN A 28 38.076 6.897 6.434 1.00 0.00 O ATOM 419 ND2 ASN A 28 37.573 8.454 7.902 1.00 0.00 N ATOM 420 OXT ASN A 28 39.530 8.306 3.310 1.00 0.00 O ATOM 0 H ASN A 28 37.709 9.109 4.939 1.00 0.00 H new ATOM 0 HA ASN A 28 40.436 10.136 5.472 1.00 0.00 H new ATOM 0 HB2 ASN A 28 40.534 7.819 6.798 1.00 0.00 H new ATOM 0 HB3 ASN A 28 39.975 9.281 7.586 1.00 0.00 H new ATOM 0 HD21 ASN A 28 36.666 8.022 8.077 1.00 0.00 H new ATOM 0 HD22 ASN A 28 37.839 9.302 8.402 1.00 0.00 H new TER 427 ASN A 28