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 -83:sc= -0.853 USER MOD Single : A 7 THR OG1 : rot -53:sc= 0.258! USER MOD Single : A 8 SER OG : rot -100:sc= 1.2 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -73:sc= 0.854 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+ -153:sc= 0 (180deg=-0.00581) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.175 X(o=-0.17,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 2.684 -16.206 -5.966 1.00 0.00 C HETATM 2 O ACE A 0 2.368 -15.424 -5.070 1.00 0.00 O HETATM 3 CH3 ACE A 0 1.707 -16.547 -7.086 1.00 0.00 C HETATM 0 H1 ACE A 0 2.139 -16.261 -8.045 1.00 0.00 H new HETATM 0 H2 ACE A 0 1.509 -17.619 -7.082 1.00 0.00 H new HETATM 0 H3 ACE A 0 0.774 -16.005 -6.932 1.00 0.00 H new ATOM 7 N SER A 1 3.871 -16.800 -6.023 1.00 0.00 N ATOM 8 CA SER A 1 4.887 -16.553 -5.007 1.00 0.00 C ATOM 9 C SER A 1 6.221 -16.203 -5.653 1.00 0.00 C ATOM 10 O SER A 1 6.800 -15.150 -5.383 1.00 0.00 O ATOM 11 CB SER A 1 5.054 -17.790 -4.124 1.00 0.00 C ATOM 12 OG SER A 1 6.194 -18.522 -4.554 1.00 0.00 O ATOM 0 H SER A 1 4.152 -17.451 -6.756 1.00 0.00 H new ATOM 0 HA SER A 1 4.563 -15.711 -4.396 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.169 -17.494 -3.081 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.163 -18.415 -4.181 1.00 0.00 H new ATOM 0 HG SER A 1 5.949 -19.095 -5.311 1.00 0.00 H new ATOM 18 N ASP A 2 6.700 -17.095 -6.506 1.00 0.00 N ATOM 19 CA ASP A 2 7.968 -16.880 -7.191 1.00 0.00 C ATOM 20 C ASP A 2 7.992 -15.501 -7.836 1.00 0.00 C ATOM 21 O ASP A 2 9.027 -14.835 -7.865 1.00 0.00 O ATOM 22 CB ASP A 2 8.176 -17.955 -8.259 1.00 0.00 C ATOM 23 CG ASP A 2 7.910 -19.333 -7.665 1.00 0.00 C ATOM 24 OD1 ASP A 2 7.428 -19.393 -6.546 1.00 0.00 O ATOM 25 OD2 ASP A 2 8.192 -20.311 -8.338 1.00 0.00 O ATOM 0 H ASP A 2 6.234 -17.971 -6.741 1.00 0.00 H new ATOM 0 HA ASP A 2 8.774 -16.942 -6.460 1.00 0.00 H new ATOM 0 HB2 ASP A 2 7.508 -17.777 -9.102 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.195 -17.906 -8.644 1.00 0.00 H new ATOM 30 N ALA A 3 6.841 -15.074 -8.345 1.00 0.00 N ATOM 31 CA ALA A 3 6.743 -13.765 -8.976 1.00 0.00 C ATOM 32 C ALA A 3 7.232 -12.686 -8.017 1.00 0.00 C ATOM 33 O ALA A 3 7.835 -11.698 -8.432 1.00 0.00 O ATOM 34 CB ALA A 3 5.292 -13.483 -9.373 1.00 0.00 C ATOM 0 H ALA A 3 5.973 -15.609 -8.333 1.00 0.00 H new ATOM 0 HA ALA A 3 7.366 -13.758 -9.870 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.228 -12.502 -9.844 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.952 -14.245 -10.074 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.662 -13.500 -8.484 1.00 0.00 H new ATOM 40 N ALA A 4 6.971 -12.891 -6.731 1.00 0.00 N ATOM 41 CA ALA A 4 7.394 -11.936 -5.713 1.00 0.00 C ATOM 42 C ALA A 4 8.911 -11.776 -5.731 1.00 0.00 C ATOM 43 O ALA A 4 9.456 -10.836 -5.156 1.00 0.00 O ATOM 44 CB ALA A 4 6.946 -12.414 -4.330 1.00 0.00 C ATOM 0 H ALA A 4 6.472 -13.704 -6.370 1.00 0.00 H new ATOM 0 HA ALA A 4 6.934 -10.972 -5.930 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.266 -11.695 -3.575 1.00 0.00 H new ATOM 0 HB2 ALA A 4 5.860 -12.502 -4.310 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.393 -13.385 -4.118 1.00 0.00 H new ATOM 50 N VAL A 5 9.585 -12.710 -6.390 1.00 0.00 N ATOM 51 CA VAL A 5 11.037 -12.677 -6.477 1.00 0.00 C ATOM 52 C VAL A 5 11.507 -11.364 -7.085 1.00 0.00 C ATOM 53 O VAL A 5 12.513 -10.799 -6.653 1.00 0.00 O ATOM 54 CB VAL A 5 11.533 -13.846 -7.328 1.00 0.00 C ATOM 55 CG1 VAL A 5 13.042 -13.718 -7.545 1.00 0.00 C ATOM 56 CG2 VAL A 5 11.233 -15.164 -6.610 1.00 0.00 C ATOM 0 H VAL A 5 9.150 -13.497 -6.871 1.00 0.00 H new ATOM 0 HA VAL A 5 11.446 -12.762 -5.470 1.00 0.00 H new ATOM 0 HB VAL A 5 11.025 -13.832 -8.292 1.00 0.00 H new ATOM 0 HG11 VAL A 5 13.394 -14.552 -8.152 1.00 0.00 H new ATOM 0 HG12 VAL A 5 13.258 -12.780 -8.057 1.00 0.00 H new ATOM 0 HG13 VAL A 5 13.551 -13.730 -6.581 1.00 0.00 H new ATOM 0 HG21 VAL A 5 11.587 -15.998 -7.217 1.00 0.00 H new ATOM 0 HG22 VAL A 5 11.740 -15.176 -5.645 1.00 0.00 H new ATOM 0 HG23 VAL A 5 10.158 -15.258 -6.456 1.00 0.00 H new ATOM 66 N ASP A 6 10.778 -10.872 -8.079 1.00 0.00 N ATOM 67 CA ASP A 6 11.151 -9.613 -8.708 1.00 0.00 C ATOM 68 C ASP A 6 11.130 -8.502 -7.669 1.00 0.00 C ATOM 69 O ASP A 6 12.025 -7.659 -7.623 1.00 0.00 O ATOM 70 CB ASP A 6 10.181 -9.280 -9.844 1.00 0.00 C ATOM 71 CG ASP A 6 10.910 -8.514 -10.942 1.00 0.00 C ATOM 72 OD1 ASP A 6 11.349 -7.408 -10.675 1.00 0.00 O ATOM 73 OD2 ASP A 6 11.020 -9.045 -12.034 1.00 0.00 O ATOM 0 H ASP A 6 9.942 -11.315 -8.460 1.00 0.00 H new ATOM 0 HA ASP A 6 12.155 -9.705 -9.122 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.755 -10.197 -10.250 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.351 -8.685 -9.463 1.00 0.00 H new ATOM 78 N THR A 7 10.113 -8.533 -6.813 1.00 0.00 N ATOM 79 CA THR A 7 9.995 -7.548 -5.747 1.00 0.00 C ATOM 80 C THR A 7 11.170 -7.685 -4.785 1.00 0.00 C ATOM 81 O THR A 7 11.684 -6.695 -4.266 1.00 0.00 O ATOM 82 CB THR A 7 8.679 -7.732 -4.986 1.00 0.00 C ATOM 83 OG1 THR A 7 8.710 -8.959 -4.271 1.00 0.00 O ATOM 84 CG2 THR A 7 7.512 -7.745 -5.972 1.00 0.00 C ATOM 0 H THR A 7 9.364 -9.225 -6.837 1.00 0.00 H new ATOM 0 HA THR A 7 10.004 -6.553 -6.191 1.00 0.00 H new ATOM 0 HB THR A 7 8.550 -6.907 -4.285 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.937 -9.689 -4.884 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.577 -7.876 -5.427 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.485 -6.801 -6.517 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.640 -8.567 -6.676 1.00 0.00 H new ATOM 92 N SER A 8 11.582 -8.932 -4.550 1.00 0.00 N ATOM 93 CA SER A 8 12.691 -9.206 -3.640 1.00 0.00 C ATOM 94 C SER A 8 13.883 -8.308 -3.950 1.00 0.00 C ATOM 95 O SER A 8 14.785 -8.152 -3.126 1.00 0.00 O ATOM 96 CB SER A 8 13.112 -10.671 -3.757 1.00 0.00 C ATOM 97 OG SER A 8 14.206 -10.776 -4.660 1.00 0.00 O ATOM 0 H SER A 8 11.167 -9.761 -4.975 1.00 0.00 H new ATOM 0 HA SER A 8 12.355 -9.002 -2.623 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.395 -11.059 -2.779 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.276 -11.274 -4.110 1.00 0.00 H new ATOM 0 HG SER A 8 13.881 -11.079 -5.533 1.00 0.00 H new ATOM 103 N SER A 9 13.885 -7.721 -5.141 1.00 0.00 N ATOM 104 CA SER A 9 14.978 -6.842 -5.545 1.00 0.00 C ATOM 105 C SER A 9 14.974 -5.564 -4.714 1.00 0.00 C ATOM 106 O SER A 9 16.029 -5.001 -4.418 1.00 0.00 O ATOM 107 CB SER A 9 14.849 -6.492 -7.028 1.00 0.00 C ATOM 108 OG SER A 9 15.896 -5.602 -7.394 1.00 0.00 O ATOM 0 H SER A 9 13.150 -7.835 -5.839 1.00 0.00 H new ATOM 0 HA SER A 9 15.919 -7.366 -5.378 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.898 -7.398 -7.633 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.880 -6.031 -7.222 1.00 0.00 H new ATOM 0 HG SER A 9 15.817 -5.377 -8.345 1.00 0.00 H new ATOM 114 N GLU A 10 13.784 -5.107 -4.341 1.00 0.00 N ATOM 115 CA GLU A 10 13.659 -3.891 -3.547 1.00 0.00 C ATOM 116 C GLU A 10 14.190 -4.108 -2.133 1.00 0.00 C ATOM 117 O GLU A 10 14.376 -3.153 -1.378 1.00 0.00 O ATOM 118 CB GLU A 10 12.193 -3.454 -3.482 1.00 0.00 C ATOM 119 CG GLU A 10 11.985 -2.218 -4.360 1.00 0.00 C ATOM 120 CD GLU A 10 10.511 -2.081 -4.729 1.00 0.00 C ATOM 121 OE1 GLU A 10 9.687 -2.588 -3.987 1.00 0.00 O ATOM 122 OE2 GLU A 10 10.231 -1.473 -5.748 1.00 0.00 O ATOM 0 H GLU A 10 12.898 -5.556 -4.574 1.00 0.00 H new ATOM 0 HA GLU A 10 14.250 -3.111 -4.026 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.546 -4.264 -3.819 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.915 -3.231 -2.452 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.320 -1.326 -3.831 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.589 -2.298 -5.264 1.00 0.00 H new ATOM 129 N ILE A 11 14.427 -5.367 -1.775 1.00 0.00 N ATOM 130 CA ILE A 11 14.931 -5.688 -0.444 1.00 0.00 C ATOM 131 C ILE A 11 16.347 -5.153 -0.251 1.00 0.00 C ATOM 132 O ILE A 11 17.103 -5.662 0.578 1.00 0.00 O ATOM 133 CB ILE A 11 14.920 -7.203 -0.230 1.00 0.00 C ATOM 134 CG1 ILE A 11 14.918 -7.502 1.271 1.00 0.00 C ATOM 135 CG2 ILE A 11 16.162 -7.824 -0.874 1.00 0.00 C ATOM 136 CD1 ILE A 11 15.327 -8.958 1.504 1.00 0.00 C ATOM 0 H ILE A 11 14.280 -6.174 -2.381 1.00 0.00 H new ATOM 0 HA ILE A 11 14.279 -5.212 0.288 1.00 0.00 H new ATOM 0 HB ILE A 11 14.027 -7.628 -0.689 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.607 -6.833 1.786 1.00 0.00 H new ATOM 0 HG13 ILE A 11 13.927 -7.321 1.687 1.00 0.00 H new ATOM 0 HG21 ILE A 11 16.151 -8.903 -0.720 1.00 0.00 H new ATOM 0 HG22 ILE A 11 16.163 -7.610 -1.943 1.00 0.00 H new ATOM 0 HG23 ILE A 11 17.058 -7.402 -0.419 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.325 -9.170 2.573 1.00 0.00 H new ATOM 0 HD12 ILE A 11 14.621 -9.619 1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.327 -9.124 1.103 1.00 0.00 H new ATOM 148 N THR A 12 16.703 -4.124 -1.015 1.00 0.00 N ATOM 149 CA THR A 12 18.034 -3.534 -0.905 1.00 0.00 C ATOM 150 C THR A 12 17.961 -2.009 -0.891 1.00 0.00 C ATOM 151 O THR A 12 18.968 -1.337 -0.668 1.00 0.00 O ATOM 152 CB THR A 12 18.916 -3.991 -2.071 1.00 0.00 C ATOM 153 OG1 THR A 12 18.190 -3.875 -3.288 1.00 0.00 O ATOM 154 CG2 THR A 12 19.336 -5.448 -1.862 1.00 0.00 C ATOM 0 H THR A 12 16.097 -3.686 -1.709 1.00 0.00 H new ATOM 0 HA THR A 12 18.470 -3.871 0.035 1.00 0.00 H new ATOM 0 HB THR A 12 19.806 -3.364 -2.117 1.00 0.00 H new ATOM 0 HG1 THR A 12 17.508 -4.578 -3.331 1.00 0.00 H new ATOM 0 HG21 THR A 12 19.963 -5.769 -2.694 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.896 -5.535 -0.931 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.449 -6.079 -1.812 1.00 0.00 H new ATOM 162 N THR A 13 16.772 -1.465 -1.126 1.00 0.00 N ATOM 163 CA THR A 13 16.605 -0.018 -1.128 1.00 0.00 C ATOM 164 C THR A 13 17.198 0.581 0.137 1.00 0.00 C ATOM 165 O THR A 13 17.897 1.593 0.091 1.00 0.00 O ATOM 166 CB THR A 13 15.121 0.342 -1.220 1.00 0.00 C ATOM 167 OG1 THR A 13 14.960 1.739 -1.008 1.00 0.00 O ATOM 168 CG2 THR A 13 14.341 -0.432 -0.158 1.00 0.00 C ATOM 0 H THR A 13 15.922 -1.996 -1.315 1.00 0.00 H new ATOM 0 HA THR A 13 17.126 0.390 -1.994 1.00 0.00 H new ATOM 0 HB THR A 13 14.743 0.079 -2.208 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.010 1.972 -1.068 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.284 -0.175 -0.224 1.00 0.00 H new ATOM 0 HG22 THR A 13 14.465 -1.502 -0.323 1.00 0.00 H new ATOM 0 HG23 THR A 13 14.717 -0.171 0.831 1.00 0.00 H new ATOM 176 N LYS A 14 16.920 -0.057 1.266 1.00 0.00 N ATOM 177 CA LYS A 14 17.436 0.415 2.541 1.00 0.00 C ATOM 178 C LYS A 14 18.920 0.102 2.656 1.00 0.00 C ATOM 179 O LYS A 14 19.694 0.894 3.195 1.00 0.00 O ATOM 180 CB LYS A 14 16.684 -0.251 3.691 1.00 0.00 C ATOM 181 CG LYS A 14 16.607 -1.761 3.448 1.00 0.00 C ATOM 182 CD LYS A 14 15.165 -2.243 3.636 1.00 0.00 C ATOM 183 CE LYS A 14 15.014 -3.650 3.053 1.00 0.00 C ATOM 184 NZ LYS A 14 14.709 -4.614 4.148 1.00 0.00 N ATOM 0 H LYS A 14 16.344 -0.897 1.324 1.00 0.00 H new ATOM 0 HA LYS A 14 17.293 1.494 2.595 1.00 0.00 H new ATOM 0 HB2 LYS A 14 17.190 -0.050 4.635 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.680 0.166 3.772 1.00 0.00 H new ATOM 0 HG2 LYS A 14 16.950 -1.995 2.440 1.00 0.00 H new ATOM 0 HG3 LYS A 14 17.268 -2.284 4.139 1.00 0.00 H new ATOM 0 HD2 LYS A 14 14.908 -2.248 4.695 1.00 0.00 H new ATOM 0 HD3 LYS A 14 14.475 -1.558 3.143 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.216 -3.663 2.310 1.00 0.00 H new ATOM 0 HE3 LYS A 14 15.931 -3.943 2.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.607 -5.570 3.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.484 -4.608 4.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.823 -4.337 4.617 1.00 0.00 H new ATOM 198 N ASP A 15 19.315 -1.050 2.129 1.00 0.00 N ATOM 199 CA ASP A 15 20.716 -1.443 2.164 1.00 0.00 C ATOM 200 C ASP A 15 21.547 -0.341 1.540 1.00 0.00 C ATOM 201 O ASP A 15 22.621 0.008 2.028 1.00 0.00 O ATOM 202 CB ASP A 15 20.917 -2.729 1.374 1.00 0.00 C ATOM 203 CG ASP A 15 22.155 -3.466 1.878 1.00 0.00 C ATOM 204 OD1 ASP A 15 22.746 -3.002 2.838 1.00 0.00 O ATOM 205 OD2 ASP A 15 22.494 -4.483 1.294 1.00 0.00 O ATOM 0 H ASP A 15 18.693 -1.721 1.678 1.00 0.00 H new ATOM 0 HA ASP A 15 21.021 -1.608 3.197 1.00 0.00 H new ATOM 0 HB2 ASP A 15 20.039 -3.367 1.473 1.00 0.00 H new ATOM 0 HB3 ASP A 15 21.027 -2.500 0.314 1.00 0.00 H new ATOM 210 N LEU A 16 21.014 0.211 0.462 1.00 0.00 N ATOM 211 CA LEU A 16 21.673 1.295 -0.239 1.00 0.00 C ATOM 212 C LEU A 16 21.957 2.422 0.735 1.00 0.00 C ATOM 213 O LEU A 16 22.930 3.162 0.588 1.00 0.00 O ATOM 214 CB LEU A 16 20.761 1.801 -1.355 1.00 0.00 C ATOM 215 CG LEU A 16 21.308 1.348 -2.708 1.00 0.00 C ATOM 216 CD1 LEU A 16 20.255 1.587 -3.792 1.00 0.00 C ATOM 217 CD2 LEU A 16 22.571 2.144 -3.039 1.00 0.00 C ATOM 0 H LEU A 16 20.124 -0.077 0.054 1.00 0.00 H new ATOM 0 HA LEU A 16 22.610 0.941 -0.668 1.00 0.00 H new ATOM 0 HB2 LEU A 16 19.750 1.419 -1.214 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.698 2.889 -1.322 1.00 0.00 H new ATOM 0 HG LEU A 16 21.548 0.286 -2.665 1.00 0.00 H new ATOM 0 HD11 LEU A 16 20.646 1.264 -4.757 1.00 0.00 H new ATOM 0 HD12 LEU A 16 19.355 1.019 -3.556 1.00 0.00 H new ATOM 0 HD13 LEU A 16 20.013 2.649 -3.836 1.00 0.00 H new ATOM 0 HD21 LEU A 16 22.962 1.821 -4.004 1.00 0.00 H new ATOM 0 HD22 LEU A 16 22.331 3.206 -3.081 1.00 0.00 H new ATOM 0 HD23 LEU A 16 23.322 1.972 -2.268 1.00 0.00 H new ATOM 229 N LYS A 17 21.094 2.541 1.736 1.00 0.00 N ATOM 230 CA LYS A 17 21.254 3.580 2.745 1.00 0.00 C ATOM 231 C LYS A 17 22.469 3.285 3.607 1.00 0.00 C ATOM 232 O LYS A 17 23.369 4.113 3.741 1.00 0.00 O ATOM 233 CB LYS A 17 20.004 3.667 3.621 1.00 0.00 C ATOM 234 CG LYS A 17 19.748 5.129 3.988 1.00 0.00 C ATOM 235 CD LYS A 17 18.516 5.217 4.887 1.00 0.00 C ATOM 236 CE LYS A 17 18.944 5.068 6.348 1.00 0.00 C ATOM 237 NZ LYS A 17 17.750 4.779 7.190 1.00 0.00 N ATOM 0 H LYS A 17 20.283 1.937 1.871 1.00 0.00 H new ATOM 0 HA LYS A 17 21.397 4.536 2.241 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.145 3.257 3.091 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.136 3.071 4.524 1.00 0.00 H new ATOM 0 HG2 LYS A 17 20.616 5.545 4.500 1.00 0.00 H new ATOM 0 HG3 LYS A 17 19.597 5.721 3.085 1.00 0.00 H new ATOM 0 HD2 LYS A 17 18.012 6.172 4.740 1.00 0.00 H new ATOM 0 HD3 LYS A 17 17.803 4.436 4.624 1.00 0.00 H new ATOM 0 HE2 LYS A 17 19.673 4.263 6.444 1.00 0.00 H new ATOM 0 HE3 LYS A 17 19.431 5.981 6.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 18.042 4.678 8.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.069 5.561 7.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 17.304 3.896 6.869 1.00 0.00 H new ATOM 251 N GLU A 18 22.486 2.092 4.182 1.00 0.00 N ATOM 252 CA GLU A 18 23.597 1.676 5.024 1.00 0.00 C ATOM 253 C GLU A 18 24.900 1.742 4.237 1.00 0.00 C ATOM 254 O GLU A 18 25.942 2.123 4.769 1.00 0.00 O ATOM 255 CB GLU A 18 23.370 0.249 5.524 1.00 0.00 C ATOM 256 CG GLU A 18 22.189 0.228 6.496 1.00 0.00 C ATOM 257 CD GLU A 18 21.693 -1.201 6.687 1.00 0.00 C ATOM 258 OE1 GLU A 18 22.215 -1.878 7.558 1.00 0.00 O ATOM 259 OE2 GLU A 18 20.796 -1.598 5.961 1.00 0.00 O ATOM 0 H GLU A 18 21.746 1.397 4.082 1.00 0.00 H new ATOM 0 HA GLU A 18 23.660 2.349 5.879 1.00 0.00 H new ATOM 0 HB2 GLU A 18 23.173 -0.415 4.682 1.00 0.00 H new ATOM 0 HB3 GLU A 18 24.268 -0.121 6.019 1.00 0.00 H new ATOM 0 HG2 GLU A 18 22.490 0.648 7.456 1.00 0.00 H new ATOM 0 HG3 GLU A 18 21.382 0.853 6.114 1.00 0.00 H new ATOM 266 N LYS A 19 24.828 1.369 2.964 1.00 0.00 N ATOM 267 CA LYS A 19 26.003 1.394 2.104 1.00 0.00 C ATOM 268 C LYS A 19 26.370 2.828 1.739 1.00 0.00 C ATOM 269 O LYS A 19 27.535 3.136 1.495 1.00 0.00 O ATOM 270 CB LYS A 19 25.741 0.593 0.829 1.00 0.00 C ATOM 271 CG LYS A 19 27.077 0.213 0.188 1.00 0.00 C ATOM 272 CD LYS A 19 27.343 -1.277 0.411 1.00 0.00 C ATOM 273 CE LYS A 19 28.821 -1.577 0.154 1.00 0.00 C ATOM 274 NZ LYS A 19 29.617 -1.230 1.366 1.00 0.00 N ATOM 0 H LYS A 19 23.974 1.048 2.508 1.00 0.00 H new ATOM 0 HA LYS A 19 26.834 0.944 2.648 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.167 -0.304 1.061 1.00 0.00 H new ATOM 0 HB3 LYS A 19 25.144 1.182 0.132 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.057 0.434 -0.879 1.00 0.00 H new ATOM 0 HG3 LYS A 19 27.882 0.806 0.621 1.00 0.00 H new ATOM 0 HD2 LYS A 19 27.077 -1.556 1.430 1.00 0.00 H new ATOM 0 HD3 LYS A 19 26.719 -1.872 -0.256 1.00 0.00 H new ATOM 0 HE2 LYS A 19 28.952 -2.631 -0.091 1.00 0.00 H new ATOM 0 HE3 LYS A 19 29.176 -1.005 -0.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 30.589 -0.990 1.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 29.183 -0.415 1.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 29.635 -2.043 2.014 1.00 0.00 H new ATOM 288 N LYS A 20 25.369 3.702 1.703 1.00 0.00 N ATOM 289 CA LYS A 20 25.607 5.102 1.369 1.00 0.00 C ATOM 290 C LYS A 20 26.259 5.821 2.543 1.00 0.00 C ATOM 291 O LYS A 20 27.046 6.749 2.357 1.00 0.00 O ATOM 292 CB LYS A 20 24.288 5.788 1.003 1.00 0.00 C ATOM 293 CG LYS A 20 24.567 7.225 0.563 1.00 0.00 C ATOM 294 CD LYS A 20 23.692 7.568 -0.644 1.00 0.00 C ATOM 295 CE LYS A 20 22.228 7.649 -0.209 1.00 0.00 C ATOM 296 NZ LYS A 20 21.659 8.964 -0.620 1.00 0.00 N ATOM 0 H LYS A 20 24.395 3.469 1.899 1.00 0.00 H new ATOM 0 HA LYS A 20 26.279 5.147 0.512 1.00 0.00 H new ATOM 0 HB2 LYS A 20 23.791 5.241 0.202 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.613 5.783 1.859 1.00 0.00 H new ATOM 0 HG2 LYS A 20 24.361 7.914 1.382 1.00 0.00 H new ATOM 0 HG3 LYS A 20 25.620 7.340 0.307 1.00 0.00 H new ATOM 0 HD2 LYS A 20 24.007 8.518 -1.076 1.00 0.00 H new ATOM 0 HD3 LYS A 20 23.810 6.811 -1.419 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.658 6.837 -0.661 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.152 7.530 0.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 20.663 9.019 -0.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 22.197 9.731 -0.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 21.719 9.060 -1.654 1.00 0.00 H new ATOM 310 N GLU A 21 25.930 5.380 3.750 1.00 0.00 N ATOM 311 CA GLU A 21 26.496 5.983 4.948 1.00 0.00 C ATOM 312 C GLU A 21 28.007 5.771 4.985 1.00 0.00 C ATOM 313 O GLU A 21 28.752 6.631 5.453 1.00 0.00 O ATOM 314 CB GLU A 21 25.860 5.362 6.196 1.00 0.00 C ATOM 315 CG GLU A 21 24.760 6.286 6.725 1.00 0.00 C ATOM 316 CD GLU A 21 24.120 5.675 7.967 1.00 0.00 C ATOM 317 OE1 GLU A 21 24.704 4.757 8.519 1.00 0.00 O ATOM 318 OE2 GLU A 21 23.055 6.133 8.347 1.00 0.00 O ATOM 0 H GLU A 21 25.280 4.614 3.924 1.00 0.00 H new ATOM 0 HA GLU A 21 26.288 7.053 4.930 1.00 0.00 H new ATOM 0 HB2 GLU A 21 25.443 4.384 5.956 1.00 0.00 H new ATOM 0 HB3 GLU A 21 26.618 5.206 6.963 1.00 0.00 H new ATOM 0 HG2 GLU A 21 25.179 7.263 6.965 1.00 0.00 H new ATOM 0 HG3 GLU A 21 24.004 6.443 5.956 1.00 0.00 H new ATOM 325 N VAL A 22 28.451 4.619 4.487 1.00 0.00 N ATOM 326 CA VAL A 22 29.876 4.307 4.471 1.00 0.00 C ATOM 327 C VAL A 22 30.650 5.348 3.665 1.00 0.00 C ATOM 328 O VAL A 22 31.863 5.487 3.821 1.00 0.00 O ATOM 329 CB VAL A 22 30.116 2.917 3.875 1.00 0.00 C ATOM 330 CG1 VAL A 22 29.078 1.931 4.418 1.00 0.00 C ATOM 331 CG2 VAL A 22 30.005 2.990 2.349 1.00 0.00 C ATOM 0 H VAL A 22 27.851 3.894 4.093 1.00 0.00 H new ATOM 0 HA VAL A 22 30.232 4.321 5.501 1.00 0.00 H new ATOM 0 HB VAL A 22 31.113 2.575 4.152 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.255 0.944 3.990 1.00 0.00 H new ATOM 0 HG12 VAL A 22 29.161 1.876 5.503 1.00 0.00 H new ATOM 0 HG13 VAL A 22 28.078 2.270 4.148 1.00 0.00 H new ATOM 0 HG21 VAL A 22 30.176 2.001 1.924 1.00 0.00 H new ATOM 0 HG22 VAL A 22 29.009 3.337 2.073 1.00 0.00 H new ATOM 0 HG23 VAL A 22 30.751 3.685 1.963 1.00 0.00 H new ATOM 341 N VAL A 23 29.944 6.076 2.804 1.00 0.00 N ATOM 342 CA VAL A 23 30.586 7.098 1.984 1.00 0.00 C ATOM 343 C VAL A 23 31.589 7.884 2.816 1.00 0.00 C ATOM 344 O VAL A 23 32.618 8.330 2.310 1.00 0.00 O ATOM 345 CB VAL A 23 29.532 8.046 1.411 1.00 0.00 C ATOM 346 CG1 VAL A 23 30.169 9.405 1.108 1.00 0.00 C ATOM 347 CG2 VAL A 23 28.963 7.448 0.123 1.00 0.00 C ATOM 0 H VAL A 23 28.939 5.979 2.657 1.00 0.00 H new ATOM 0 HA VAL A 23 31.112 6.610 1.163 1.00 0.00 H new ATOM 0 HB VAL A 23 28.731 8.181 2.138 1.00 0.00 H new ATOM 0 HG11 VAL A 23 29.415 10.078 0.700 1.00 0.00 H new ATOM 0 HG12 VAL A 23 30.575 9.829 2.026 1.00 0.00 H new ATOM 0 HG13 VAL A 23 30.972 9.277 0.382 1.00 0.00 H new ATOM 0 HG21 VAL A 23 28.211 8.121 -0.289 1.00 0.00 H new ATOM 0 HG22 VAL A 23 29.766 7.314 -0.602 1.00 0.00 H new ATOM 0 HG23 VAL A 23 28.506 6.483 0.341 1.00 0.00 H new ATOM 357 N GLU A 24 31.286 8.041 4.099 1.00 0.00 N ATOM 358 CA GLU A 24 32.178 8.767 4.994 1.00 0.00 C ATOM 359 C GLU A 24 33.547 8.101 5.012 1.00 0.00 C ATOM 360 O GLU A 24 34.577 8.773 5.066 1.00 0.00 O ATOM 361 CB GLU A 24 31.600 8.784 6.410 1.00 0.00 C ATOM 362 CG GLU A 24 31.318 10.227 6.834 1.00 0.00 C ATOM 363 CD GLU A 24 30.509 10.243 8.126 1.00 0.00 C ATOM 364 OE1 GLU A 24 30.156 9.173 8.594 1.00 0.00 O ATOM 365 OE2 GLU A 24 30.256 11.325 8.631 1.00 0.00 O ATOM 0 H GLU A 24 30.440 7.680 4.539 1.00 0.00 H new ATOM 0 HA GLU A 24 32.279 9.791 4.636 1.00 0.00 H new ATOM 0 HB2 GLU A 24 30.681 8.198 6.445 1.00 0.00 H new ATOM 0 HB3 GLU A 24 32.301 8.321 7.105 1.00 0.00 H new ATOM 0 HG2 GLU A 24 32.257 10.763 6.976 1.00 0.00 H new ATOM 0 HG3 GLU A 24 30.771 10.746 6.047 1.00 0.00 H new ATOM 372 N GLU A 25 33.547 6.774 4.954 1.00 0.00 N ATOM 373 CA GLU A 25 34.791 6.019 4.953 1.00 0.00 C ATOM 374 C GLU A 25 35.672 6.482 3.801 1.00 0.00 C ATOM 375 O GLU A 25 36.871 6.206 3.769 1.00 0.00 O ATOM 376 CB GLU A 25 34.499 4.522 4.810 1.00 0.00 C ATOM 377 CG GLU A 25 35.424 3.727 5.734 1.00 0.00 C ATOM 378 CD GLU A 25 35.390 2.248 5.361 1.00 0.00 C ATOM 379 OE1 GLU A 25 34.305 1.694 5.317 1.00 0.00 O ATOM 380 OE2 GLU A 25 36.450 1.692 5.127 1.00 0.00 O ATOM 0 H GLU A 25 32.703 6.203 4.907 1.00 0.00 H new ATOM 0 HA GLU A 25 35.309 6.190 5.896 1.00 0.00 H new ATOM 0 HB2 GLU A 25 33.458 4.319 5.059 1.00 0.00 H new ATOM 0 HB3 GLU A 25 34.646 4.210 3.776 1.00 0.00 H new ATOM 0 HG2 GLU A 25 36.443 4.107 5.656 1.00 0.00 H new ATOM 0 HG3 GLU A 25 35.114 3.856 6.771 1.00 0.00 H new ATOM 387 N ALA A 26 35.062 7.188 2.855 1.00 0.00 N ATOM 388 CA ALA A 26 35.796 7.689 1.697 1.00 0.00 C ATOM 389 C ALA A 26 36.758 8.797 2.104 1.00 0.00 C ATOM 390 O ALA A 26 37.925 8.799 1.713 1.00 0.00 O ATOM 391 CB ALA A 26 34.821 8.226 0.649 1.00 0.00 C ATOM 0 H ALA A 26 34.070 7.425 2.866 1.00 0.00 H new ATOM 0 HA ALA A 26 36.368 6.862 1.275 1.00 0.00 H new ATOM 0 HB1 ALA A 26 35.379 8.597 -0.211 1.00 0.00 H new ATOM 0 HB2 ALA A 26 34.153 7.426 0.330 1.00 0.00 H new ATOM 0 HB3 ALA A 26 34.235 9.038 1.079 1.00 0.00 H new ATOM 397 N GLU A 27 36.250 9.741 2.881 1.00 0.00 N ATOM 398 CA GLU A 27 37.059 10.866 3.334 1.00 0.00 C ATOM 399 C GLU A 27 37.947 10.469 4.507 1.00 0.00 C ATOM 400 O GLU A 27 39.082 10.929 4.623 1.00 0.00 O ATOM 401 CB GLU A 27 36.152 12.026 3.745 1.00 0.00 C ATOM 402 CG GLU A 27 36.988 13.299 3.884 1.00 0.00 C ATOM 403 CD GLU A 27 37.628 13.645 2.544 1.00 0.00 C ATOM 404 OE1 GLU A 27 36.982 14.318 1.758 1.00 0.00 O ATOM 405 OE2 GLU A 27 38.753 13.228 2.323 1.00 0.00 O ATOM 0 H GLU A 27 35.285 9.752 3.211 1.00 0.00 H new ATOM 0 HA GLU A 27 37.700 11.176 2.509 1.00 0.00 H new ATOM 0 HB2 GLU A 27 35.369 12.171 3.001 1.00 0.00 H new ATOM 0 HB3 GLU A 27 35.657 11.798 4.689 1.00 0.00 H new ATOM 0 HG2 GLU A 27 36.359 14.123 4.221 1.00 0.00 H new ATOM 0 HG3 GLU A 27 37.760 13.157 4.640 1.00 0.00 H new ATOM 412 N ASN A 28 37.420 9.617 5.378 1.00 0.00 N ATOM 413 CA ASN A 28 38.174 9.172 6.542 1.00 0.00 C ATOM 414 C ASN A 28 37.878 7.708 6.848 1.00 0.00 C ATOM 415 O ASN A 28 38.779 6.899 6.702 1.00 0.00 O ATOM 416 CB ASN A 28 37.812 10.032 7.755 1.00 0.00 C ATOM 417 CG ASN A 28 38.544 9.522 8.990 1.00 0.00 C ATOM 418 OD1 ASN A 28 37.943 9.372 10.054 1.00 0.00 O ATOM 419 ND2 ASN A 28 39.818 9.247 8.914 1.00 0.00 N ATOM 420 OXT ASN A 28 36.754 7.419 7.223 1.00 0.00 O ATOM 0 H ASN A 28 36.482 9.224 5.301 1.00 0.00 H new ATOM 0 HA ASN A 28 39.237 9.276 6.324 1.00 0.00 H new ATOM 0 HB2 ASN A 28 38.079 11.072 7.567 1.00 0.00 H new ATOM 0 HB3 ASN A 28 36.735 10.005 7.923 1.00 0.00 H new ATOM 0 HD21 ASN A 28 40.316 8.907 9.737 1.00 0.00 H new ATOM 0 HD22 ASN A 28 40.315 9.372 8.032 1.00 0.00 H new TER 427 ASN A 28