USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 236 hydrogens (0 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 N :NH3+ 180:sc= 0 (180deg=0) 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 13 THR OG1 : rot 180:sc= 0.0512 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 142:sc= -0.0207 (180deg=-0.583) USER MOD Single : A 20 GLN : amide:sc= -0.891 K(o=-0.89,f=-2.8!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.173 X(o=-0.17,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.104) USER MOD Single : A 29 LYS NZ :NH3+ -122:sc=-0.00399 (180deg=-0.911) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.650 0.628 0.335 1.00 23.34 N ATOM 2 CA SER A 1 4.287 0.553 -1.075 1.00 65.10 C ATOM 3 C SER A 1 4.040 -0.892 -1.496 1.00 72.33 C ATOM 4 O SER A 1 4.946 -1.725 -1.461 1.00 14.41 O ATOM 5 CB SER A 1 5.390 1.167 -1.940 1.00 70.52 C ATOM 6 OG SER A 1 5.567 2.540 -1.642 1.00 5.45 O ATOM 0 H1 SER A 1 4.813 1.621 0.599 1.00 23.34 H new ATOM 0 H2 SER A 1 3.878 0.238 0.913 1.00 23.34 H new ATOM 0 H3 SER A 1 5.518 0.079 0.500 1.00 23.34 H new ATOM 0 HA SER A 1 3.366 1.117 -1.219 1.00 65.10 H new ATOM 0 HB2 SER A 1 6.326 0.632 -1.775 1.00 70.52 H new ATOM 0 HB3 SER A 1 5.137 1.050 -2.994 1.00 70.52 H new ATOM 0 HG SER A 1 6.278 2.908 -2.207 1.00 5.45 H new ATOM 12 N ALA A 2 2.806 -1.183 -1.895 1.00 14.50 N ATOM 13 CA ALA A 2 2.438 -2.526 -2.325 1.00 51.22 C ATOM 14 C ALA A 2 3.082 -2.869 -3.664 1.00 61.10 C ATOM 15 O ALA A 2 3.377 -4.032 -3.941 1.00 62.02 O ATOM 16 CB ALA A 2 0.925 -2.655 -2.417 1.00 14.20 C ATOM 0 H ALA A 2 2.044 -0.506 -1.929 1.00 14.50 H new ATOM 0 HA ALA A 2 2.807 -3.233 -1.582 1.00 51.22 H new ATOM 0 HB1 ALA A 2 0.665 -3.663 -2.739 1.00 14.20 H new ATOM 0 HB2 ALA A 2 0.483 -2.461 -1.440 1.00 14.20 H new ATOM 0 HB3 ALA A 2 0.541 -1.933 -3.138 1.00 14.20 H new ATOM 22 N ILE A 3 3.297 -1.851 -4.490 1.00 72.04 N ATOM 23 CA ILE A 3 3.906 -2.046 -5.800 1.00 24.11 C ATOM 24 C ILE A 3 5.261 -2.736 -5.678 1.00 41.34 C ATOM 25 O ILE A 3 5.643 -3.534 -6.535 1.00 73.21 O ATOM 26 CB ILE A 3 4.089 -0.708 -6.541 1.00 74.40 C ATOM 27 CG1 ILE A 3 2.751 0.026 -6.649 1.00 52.12 C ATOM 28 CG2 ILE A 3 4.683 -0.944 -7.922 1.00 33.44 C ATOM 29 CD1 ILE A 3 2.582 1.128 -5.626 1.00 72.44 C ATOM 0 H ILE A 3 3.059 -0.883 -4.275 1.00 72.04 H new ATOM 0 HA ILE A 3 3.228 -2.679 -6.373 1.00 24.11 H new ATOM 0 HB ILE A 3 4.779 -0.085 -5.972 1.00 74.40 H new ATOM 0 HG12 ILE A 3 2.659 0.452 -7.648 1.00 52.12 H new ATOM 0 HG13 ILE A 3 1.941 -0.694 -6.533 1.00 52.12 H new ATOM 0 HG21 ILE A 3 4.806 0.011 -8.433 1.00 33.44 H new ATOM 0 HG22 ILE A 3 5.653 -1.430 -7.822 1.00 33.44 H new ATOM 0 HG23 ILE A 3 4.015 -1.582 -8.501 1.00 33.44 H new ATOM 0 HD11 ILE A 3 1.611 1.605 -5.762 1.00 72.44 H new ATOM 0 HD12 ILE A 3 2.642 0.706 -4.623 1.00 72.44 H new ATOM 0 HD13 ILE A 3 3.371 1.869 -5.755 1.00 72.44 H new ATOM 41 N LEU A 4 5.983 -2.424 -4.608 1.00 44.00 N ATOM 42 CA LEU A 4 7.296 -3.015 -4.372 1.00 61.11 C ATOM 43 C LEU A 4 7.225 -4.538 -4.423 1.00 15.14 C ATOM 44 O LEU A 4 8.173 -5.200 -4.842 1.00 24.14 O ATOM 45 CB LEU A 4 7.845 -2.564 -3.017 1.00 54.55 C ATOM 46 CG LEU A 4 9.286 -2.968 -2.708 1.00 64.25 C ATOM 47 CD1 LEU A 4 10.264 -2.011 -3.374 1.00 34.53 C ATOM 48 CD2 LEU A 4 9.518 -3.010 -1.205 1.00 61.21 C ATOM 0 H LEU A 4 5.682 -1.765 -3.890 1.00 44.00 H new ATOM 0 HA LEU A 4 7.967 -2.674 -5.160 1.00 61.11 H new ATOM 0 HB2 LEU A 4 7.774 -1.478 -2.962 1.00 54.55 H new ATOM 0 HB3 LEU A 4 7.201 -2.965 -2.235 1.00 54.55 H new ATOM 0 HG LEU A 4 9.457 -3.967 -3.110 1.00 64.25 H new ATOM 0 HD11 LEU A 4 11.285 -2.315 -3.143 1.00 34.53 H new ATOM 0 HD12 LEU A 4 10.115 -2.032 -4.454 1.00 34.53 H new ATOM 0 HD13 LEU A 4 10.093 -1.000 -3.003 1.00 34.53 H new ATOM 0 HD21 LEU A 4 10.549 -3.300 -1.004 1.00 61.21 H new ATOM 0 HD22 LEU A 4 9.328 -2.024 -0.780 1.00 61.21 H new ATOM 0 HD23 LEU A 4 8.843 -3.736 -0.753 1.00 61.21 H new ATOM 60 N ALA A 5 6.092 -5.086 -3.995 1.00 22.42 N ATOM 61 CA ALA A 5 5.895 -6.531 -3.995 1.00 40.32 C ATOM 62 C ALA A 5 5.500 -7.030 -5.381 1.00 21.43 C ATOM 63 O ALA A 5 5.746 -8.186 -5.727 1.00 72.21 O ATOM 64 CB ALA A 5 4.839 -6.920 -2.971 1.00 42.50 C ATOM 0 H ALA A 5 5.297 -4.552 -3.644 1.00 22.42 H new ATOM 0 HA ALA A 5 6.839 -7.002 -3.723 1.00 40.32 H new ATOM 0 HB1 ALA A 5 4.702 -8.001 -2.982 1.00 42.50 H new ATOM 0 HB2 ALA A 5 5.161 -6.605 -1.978 1.00 42.50 H new ATOM 0 HB3 ALA A 5 3.896 -6.433 -3.218 1.00 42.50 H new ATOM 70 N ILE A 6 4.887 -6.153 -6.168 1.00 71.43 N ATOM 71 CA ILE A 6 4.459 -6.507 -7.516 1.00 53.51 C ATOM 72 C ILE A 6 5.627 -6.457 -8.495 1.00 21.53 C ATOM 73 O ILE A 6 6.018 -7.477 -9.065 1.00 54.32 O ATOM 74 CB ILE A 6 3.345 -5.568 -8.017 1.00 34.42 C ATOM 75 CG1 ILE A 6 2.129 -5.645 -7.091 1.00 0.33 C ATOM 76 CG2 ILE A 6 2.954 -5.924 -9.443 1.00 73.43 C ATOM 77 CD1 ILE A 6 1.347 -4.352 -7.013 1.00 34.51 C ATOM 0 H ILE A 6 4.676 -5.193 -5.896 1.00 71.43 H new ATOM 0 HA ILE A 6 4.072 -7.525 -7.467 1.00 53.51 H new ATOM 0 HB ILE A 6 3.721 -4.545 -8.009 1.00 34.42 H new ATOM 0 HG12 ILE A 6 1.468 -6.440 -7.437 1.00 0.33 H new ATOM 0 HG13 ILE A 6 2.461 -5.920 -6.090 1.00 0.33 H new ATOM 0 HG21 ILE A 6 2.166 -5.252 -9.783 1.00 73.43 H new ATOM 0 HG22 ILE A 6 3.822 -5.824 -10.094 1.00 73.43 H new ATOM 0 HG23 ILE A 6 2.593 -6.952 -9.475 1.00 73.43 H new ATOM 0 HD11 ILE A 6 0.500 -4.479 -6.339 1.00 34.51 H new ATOM 0 HD12 ILE A 6 1.993 -3.558 -6.638 1.00 34.51 H new ATOM 0 HD13 ILE A 6 0.984 -4.086 -8.006 1.00 34.51 H new ATOM 89 N THR A 7 6.184 -5.265 -8.684 1.00 30.21 N ATOM 90 CA THR A 7 7.309 -5.082 -9.593 1.00 35.43 C ATOM 91 C THR A 7 8.429 -6.070 -9.287 1.00 12.12 C ATOM 92 O THR A 7 9.167 -6.483 -10.182 1.00 24.43 O ATOM 93 CB THR A 7 7.867 -3.649 -9.514 1.00 24.11 C ATOM 94 OG1 THR A 7 8.822 -3.437 -10.560 1.00 21.41 O ATOM 95 CG2 THR A 7 8.522 -3.397 -8.164 1.00 60.01 C ATOM 0 H THR A 7 5.874 -4.411 -8.219 1.00 30.21 H new ATOM 0 HA THR A 7 6.935 -5.263 -10.601 1.00 35.43 H new ATOM 0 HB THR A 7 7.037 -2.952 -9.633 1.00 24.11 H new ATOM 0 HG1 THR A 7 9.171 -2.523 -10.504 1.00 21.41 H new ATOM 0 HG21 THR A 7 8.909 -2.378 -8.132 1.00 60.01 H new ATOM 0 HG22 THR A 7 7.786 -3.531 -7.372 1.00 60.01 H new ATOM 0 HG23 THR A 7 9.342 -4.101 -8.020 1.00 60.01 H new ATOM 103 N LEU A 8 8.550 -6.445 -8.018 1.00 71.44 N ATOM 104 CA LEU A 8 9.581 -7.386 -7.594 1.00 72.41 C ATOM 105 C LEU A 8 9.205 -8.815 -7.976 1.00 12.44 C ATOM 106 O LEU A 8 9.946 -9.495 -8.683 1.00 44.22 O ATOM 107 CB LEU A 8 9.796 -7.290 -6.083 1.00 4.02 C ATOM 108 CG LEU A 8 10.968 -8.094 -5.519 1.00 65.23 C ATOM 109 CD1 LEU A 8 11.504 -7.442 -4.254 1.00 31.20 C ATOM 110 CD2 LEU A 8 10.547 -9.530 -5.244 1.00 74.21 C ATOM 0 H LEU A 8 7.947 -6.112 -7.265 1.00 71.44 H new ATOM 0 HA LEU A 8 10.508 -7.125 -8.104 1.00 72.41 H new ATOM 0 HB2 LEU A 8 9.942 -6.242 -5.823 1.00 4.02 H new ATOM 0 HB3 LEU A 8 8.884 -7.618 -5.585 1.00 4.02 H new ATOM 0 HG LEU A 8 11.765 -8.106 -6.262 1.00 65.23 H new ATOM 0 HD11 LEU A 8 12.337 -8.029 -3.867 1.00 31.20 H new ATOM 0 HD12 LEU A 8 11.846 -6.432 -4.482 1.00 31.20 H new ATOM 0 HD13 LEU A 8 10.714 -7.397 -3.505 1.00 31.20 H new ATOM 0 HD21 LEU A 8 11.394 -10.087 -4.843 1.00 74.21 H new ATOM 0 HD22 LEU A 8 9.732 -9.538 -4.520 1.00 74.21 H new ATOM 0 HD23 LEU A 8 10.213 -9.995 -6.171 1.00 74.21 H new ATOM 122 N GLY A 9 8.045 -9.262 -7.503 1.00 24.42 N ATOM 123 CA GLY A 9 7.590 -10.606 -7.807 1.00 32.34 C ATOM 124 C GLY A 9 7.583 -10.894 -9.295 1.00 11.31 C ATOM 125 O GLY A 9 7.968 -11.981 -9.725 1.00 74.34 O ATOM 0 H GLY A 9 7.413 -8.718 -6.915 1.00 24.42 H new ATOM 0 HA2 GLY A 9 8.235 -11.327 -7.304 1.00 32.34 H new ATOM 0 HA3 GLY A 9 6.585 -10.745 -7.409 1.00 32.34 H new ATOM 129 N ILE A 10 7.143 -9.918 -10.082 1.00 42.22 N ATOM 130 CA ILE A 10 7.087 -10.072 -11.530 1.00 63.15 C ATOM 131 C ILE A 10 8.484 -10.031 -12.142 1.00 74.00 C ATOM 132 O ILE A 10 8.718 -10.580 -13.219 1.00 31.12 O ATOM 133 CB ILE A 10 6.222 -8.976 -12.180 1.00 61.14 C ATOM 134 CG1 ILE A 10 4.803 -9.011 -11.609 1.00 40.52 C ATOM 135 CG2 ILE A 10 6.195 -9.149 -13.692 1.00 20.44 C ATOM 136 CD1 ILE A 10 4.098 -10.332 -11.823 1.00 13.54 C ATOM 0 H ILE A 10 6.820 -9.012 -9.741 1.00 42.22 H new ATOM 0 HA ILE A 10 6.635 -11.044 -11.726 1.00 63.15 H new ATOM 0 HB ILE A 10 6.661 -8.005 -11.953 1.00 61.14 H new ATOM 0 HG12 ILE A 10 4.845 -8.800 -10.541 1.00 40.52 H new ATOM 0 HG13 ILE A 10 4.215 -8.216 -12.069 1.00 40.52 H new ATOM 0 HG21 ILE A 10 5.580 -8.367 -14.137 1.00 20.44 H new ATOM 0 HG22 ILE A 10 7.210 -9.080 -14.084 1.00 20.44 H new ATOM 0 HG23 ILE A 10 5.776 -10.125 -13.939 1.00 20.44 H new ATOM 0 HD11 ILE A 10 3.098 -10.284 -11.393 1.00 13.54 H new ATOM 0 HD12 ILE A 10 4.024 -10.536 -12.891 1.00 13.54 H new ATOM 0 HD13 ILE A 10 4.663 -11.129 -11.339 1.00 13.54 H new ATOM 148 N PHE A 11 9.409 -9.378 -11.447 1.00 20.01 N ATOM 149 CA PHE A 11 10.784 -9.266 -11.921 1.00 14.13 C ATOM 150 C PHE A 11 11.589 -10.509 -11.554 1.00 34.05 C ATOM 151 O PHE A 11 12.565 -10.849 -12.221 1.00 40.30 O ATOM 152 CB PHE A 11 11.449 -8.021 -11.330 1.00 51.14 C ATOM 153 CG PHE A 11 12.848 -7.795 -11.829 1.00 73.30 C ATOM 154 CD1 PHE A 11 13.937 -8.024 -11.004 1.00 32.12 C ATOM 155 CD2 PHE A 11 13.073 -7.354 -13.123 1.00 2.31 C ATOM 156 CE1 PHE A 11 15.225 -7.818 -11.460 1.00 4.24 C ATOM 157 CE2 PHE A 11 14.359 -7.146 -13.584 1.00 64.23 C ATOM 158 CZ PHE A 11 15.437 -7.377 -12.751 1.00 73.33 C ATOM 0 H PHE A 11 9.232 -8.918 -10.554 1.00 20.01 H new ATOM 0 HA PHE A 11 10.762 -9.177 -13.007 1.00 14.13 H new ATOM 0 HB2 PHE A 11 10.842 -7.147 -11.567 1.00 51.14 H new ATOM 0 HB3 PHE A 11 11.469 -8.110 -10.244 1.00 51.14 H new ATOM 0 HD1 PHE A 11 13.777 -8.368 -9.993 1.00 32.12 H new ATOM 0 HD2 PHE A 11 12.234 -7.171 -13.778 1.00 2.31 H new ATOM 0 HE1 PHE A 11 16.065 -8.002 -10.807 1.00 4.24 H new ATOM 0 HE2 PHE A 11 14.521 -6.803 -14.595 1.00 64.23 H new ATOM 0 HZ PHE A 11 16.443 -7.213 -13.109 1.00 73.33 H new ATOM 168 N ALA A 12 11.171 -11.183 -10.487 1.00 23.11 N ATOM 169 CA ALA A 12 11.852 -12.389 -10.031 1.00 14.10 C ATOM 170 C ALA A 12 11.718 -13.514 -11.052 1.00 1.21 C ATOM 171 O ALA A 12 12.694 -14.190 -11.378 1.00 23.32 O ATOM 172 CB ALA A 12 11.300 -12.829 -8.683 1.00 54.40 C ATOM 0 H ALA A 12 10.365 -10.915 -9.923 1.00 23.11 H new ATOM 0 HA ALA A 12 12.912 -12.158 -9.920 1.00 14.10 H new ATOM 0 HB1 ALA A 12 11.817 -13.730 -8.355 1.00 54.40 H new ATOM 0 HB2 ALA A 12 11.453 -12.036 -7.951 1.00 54.40 H new ATOM 0 HB3 ALA A 12 10.234 -13.036 -8.776 1.00 54.40 H new ATOM 178 N THR A 13 10.503 -13.710 -11.554 1.00 71.00 N ATOM 179 CA THR A 13 10.241 -14.754 -12.536 1.00 63.25 C ATOM 180 C THR A 13 11.140 -14.597 -13.758 1.00 75.21 C ATOM 181 O THR A 13 11.410 -15.563 -14.470 1.00 25.42 O ATOM 182 CB THR A 13 8.770 -14.742 -12.991 1.00 35.44 C ATOM 183 OG1 THR A 13 7.924 -14.350 -11.903 1.00 64.41 O ATOM 184 CG2 THR A 13 8.349 -16.113 -13.498 1.00 33.40 C ATOM 0 H THR A 13 9.684 -13.159 -11.296 1.00 71.00 H new ATOM 0 HA THR A 13 10.455 -15.706 -12.050 1.00 63.25 H new ATOM 0 HB THR A 13 8.671 -14.025 -13.806 1.00 35.44 H new ATOM 0 HG1 THR A 13 6.990 -14.343 -12.201 1.00 64.41 H new ATOM 0 HG21 THR A 13 7.306 -16.080 -13.814 1.00 33.40 H new ATOM 0 HG22 THR A 13 8.975 -16.396 -14.344 1.00 33.40 H new ATOM 0 HG23 THR A 13 8.463 -16.847 -12.700 1.00 33.40 H new ATOM 192 N GLY A 14 11.600 -13.372 -13.995 1.00 73.43 N ATOM 193 CA GLY A 14 12.464 -13.112 -15.132 1.00 15.21 C ATOM 194 C GLY A 14 13.794 -13.830 -15.026 1.00 31.51 C ATOM 195 O GLY A 14 14.443 -14.102 -16.036 1.00 73.43 O ATOM 0 H GLY A 14 11.390 -12.556 -13.420 1.00 73.43 H new ATOM 0 HA2 GLY A 14 11.959 -13.423 -16.047 1.00 15.21 H new ATOM 0 HA3 GLY A 14 12.639 -12.039 -15.213 1.00 15.21 H new ATOM 199 N TYR A 15 14.202 -14.138 -13.800 1.00 4.52 N ATOM 200 CA TYR A 15 15.466 -14.825 -13.565 1.00 65.32 C ATOM 201 C TYR A 15 15.315 -16.329 -13.772 1.00 61.24 C ATOM 202 O TYR A 15 15.838 -16.891 -14.734 1.00 2.30 O ATOM 203 CB TYR A 15 15.970 -14.543 -12.149 1.00 13.43 C ATOM 204 CG TYR A 15 16.720 -13.236 -12.022 1.00 40.02 C ATOM 205 CD1 TYR A 15 16.156 -12.044 -12.459 1.00 42.53 C ATOM 206 CD2 TYR A 15 17.993 -13.194 -11.467 1.00 12.23 C ATOM 207 CE1 TYR A 15 16.838 -10.847 -12.346 1.00 61.44 C ATOM 208 CE2 TYR A 15 18.681 -12.002 -11.349 1.00 24.15 C ATOM 209 CZ TYR A 15 18.100 -10.832 -11.790 1.00 1.20 C ATOM 210 OH TYR A 15 18.783 -9.643 -11.675 1.00 44.24 O ATOM 0 H TYR A 15 13.675 -13.923 -12.953 1.00 4.52 H new ATOM 0 HA TYR A 15 16.193 -14.448 -14.284 1.00 65.32 H new ATOM 0 HB2 TYR A 15 15.121 -14.533 -11.466 1.00 13.43 H new ATOM 0 HB3 TYR A 15 16.622 -15.358 -11.835 1.00 13.43 H new ATOM 0 HD1 TYR A 15 15.168 -12.053 -12.894 1.00 42.53 H new ATOM 0 HD2 TYR A 15 18.452 -14.109 -11.122 1.00 12.23 H new ATOM 0 HE1 TYR A 15 16.385 -9.929 -12.691 1.00 61.44 H new ATOM 0 HE2 TYR A 15 19.669 -11.987 -10.913 1.00 24.15 H new ATOM 0 HH TYR A 15 19.656 -9.806 -11.262 1.00 44.24 H new ATOM 220 N GLY A 16 14.594 -16.976 -12.862 1.00 32.03 N ATOM 221 CA GLY A 16 14.385 -18.409 -12.962 1.00 11.44 C ATOM 222 C GLY A 16 14.527 -19.110 -11.625 1.00 45.13 C ATOM 223 O GLY A 16 14.461 -18.475 -10.573 1.00 41.44 O ATOM 0 H GLY A 16 14.151 -16.534 -12.057 1.00 32.03 H new ATOM 0 HA2 GLY A 16 13.391 -18.601 -13.366 1.00 11.44 H new ATOM 0 HA3 GLY A 16 15.102 -18.829 -13.667 1.00 11.44 H new ATOM 227 N MET A 17 14.722 -20.424 -11.666 1.00 43.12 N ATOM 228 CA MET A 17 14.874 -21.212 -10.448 1.00 40.25 C ATOM 229 C MET A 17 16.309 -21.147 -9.934 1.00 54.11 C ATOM 230 O MET A 17 16.559 -20.686 -8.821 1.00 71.12 O ATOM 231 CB MET A 17 14.477 -22.667 -10.704 1.00 51.13 C ATOM 232 CG MET A 17 14.386 -23.504 -9.438 1.00 51.44 C ATOM 233 SD MET A 17 12.907 -23.142 -8.472 1.00 23.32 S ATOM 234 CE MET A 17 13.585 -22.078 -7.201 1.00 43.51 C ATOM 0 H MET A 17 14.778 -20.965 -12.529 1.00 43.12 H new ATOM 0 HA MET A 17 14.215 -20.791 -9.688 1.00 40.25 H new ATOM 0 HB2 MET A 17 13.514 -22.688 -11.214 1.00 51.13 H new ATOM 0 HB3 MET A 17 15.204 -23.120 -11.378 1.00 51.13 H new ATOM 0 HG2 MET A 17 14.392 -24.561 -9.704 1.00 51.44 H new ATOM 0 HG3 MET A 17 15.269 -23.325 -8.824 1.00 51.44 H new ATOM 0 HE1 MET A 17 12.874 -21.283 -6.975 1.00 43.51 H new ATOM 0 HE2 MET A 17 13.775 -22.662 -6.301 1.00 43.51 H new ATOM 0 HE3 MET A 17 14.519 -21.640 -7.553 1.00 43.51 H new ATOM 244 N GLY A 18 17.248 -21.612 -10.752 1.00 72.13 N ATOM 245 CA GLY A 18 18.645 -21.598 -10.362 1.00 4.04 C ATOM 246 C GLY A 18 19.314 -20.268 -10.646 1.00 54.53 C ATOM 247 O GLY A 18 20.351 -19.949 -10.066 1.00 45.10 O ATOM 0 H GLY A 18 17.066 -21.998 -11.678 1.00 72.13 H new ATOM 0 HA2 GLY A 18 18.724 -21.821 -9.298 1.00 4.04 H new ATOM 0 HA3 GLY A 18 19.175 -22.388 -10.893 1.00 4.04 H new ATOM 251 N VAL A 19 18.719 -19.488 -11.544 1.00 74.30 N ATOM 252 CA VAL A 19 19.263 -18.185 -11.906 1.00 11.15 C ATOM 253 C VAL A 19 19.329 -17.262 -10.694 1.00 42.10 C ATOM 254 O VAL A 19 20.409 -16.841 -10.281 1.00 45.35 O ATOM 255 CB VAL A 19 18.421 -17.511 -13.005 1.00 44.34 C ATOM 256 CG1 VAL A 19 19.084 -16.223 -13.471 1.00 61.21 C ATOM 257 CG2 VAL A 19 18.209 -18.463 -14.172 1.00 61.24 C ATOM 0 H VAL A 19 17.860 -19.737 -12.034 1.00 74.30 H new ATOM 0 HA VAL A 19 20.271 -18.356 -12.285 1.00 11.15 H new ATOM 0 HB VAL A 19 17.446 -17.260 -12.589 1.00 44.34 H new ATOM 0 HG11 VAL A 19 18.475 -15.761 -14.248 1.00 61.21 H new ATOM 0 HG12 VAL A 19 19.180 -15.538 -12.629 1.00 61.21 H new ATOM 0 HG13 VAL A 19 20.073 -16.447 -13.871 1.00 61.21 H new ATOM 0 HG21 VAL A 19 17.612 -17.970 -14.940 1.00 61.24 H new ATOM 0 HG22 VAL A 19 19.175 -18.747 -14.590 1.00 61.24 H new ATOM 0 HG23 VAL A 19 17.688 -19.355 -13.824 1.00 61.24 H new ATOM 267 N GLN A 20 18.167 -16.952 -10.129 1.00 30.24 N ATOM 268 CA GLN A 20 18.094 -16.078 -8.964 1.00 34.44 C ATOM 269 C GLN A 20 18.778 -16.718 -7.760 1.00 13.53 C ATOM 270 O GLN A 20 19.245 -16.023 -6.856 1.00 73.44 O ATOM 271 CB GLN A 20 16.635 -15.762 -8.628 1.00 20.30 C ATOM 272 CG GLN A 20 15.788 -16.998 -8.371 1.00 22.30 C ATOM 273 CD GLN A 20 15.899 -17.495 -6.943 1.00 65.42 C ATOM 274 OE1 GLN A 20 16.151 -16.719 -6.021 1.00 63.02 O ATOM 275 NE2 GLN A 20 15.712 -18.796 -6.753 1.00 33.05 N ATOM 0 H GLN A 20 17.264 -17.293 -10.459 1.00 30.24 H new ATOM 0 HA GLN A 20 18.614 -15.150 -9.204 1.00 34.44 H new ATOM 0 HB2 GLN A 20 16.604 -15.121 -7.747 1.00 20.30 H new ATOM 0 HB3 GLN A 20 16.196 -15.195 -9.449 1.00 20.30 H new ATOM 0 HG2 GLN A 20 14.745 -16.772 -8.593 1.00 22.30 H new ATOM 0 HG3 GLN A 20 16.094 -17.792 -9.053 1.00 22.30 H new ATOM 0 HE21 GLN A 20 15.505 -19.403 -7.546 1.00 33.05 H new ATOM 0 HE22 GLN A 20 15.775 -19.188 -5.814 1.00 33.05 H new ATOM 284 N LYS A 21 18.833 -18.045 -7.753 1.00 24.01 N ATOM 285 CA LYS A 21 19.461 -18.779 -6.661 1.00 21.42 C ATOM 286 C LYS A 21 20.965 -18.528 -6.630 1.00 2.44 C ATOM 287 O LYS A 21 21.598 -18.622 -5.578 1.00 50.14 O ATOM 288 CB LYS A 21 19.187 -20.278 -6.803 1.00 61.30 C ATOM 289 CG LYS A 21 19.223 -21.031 -5.484 1.00 42.02 C ATOM 290 CD LYS A 21 19.106 -22.531 -5.695 1.00 64.21 C ATOM 291 CE LYS A 21 17.768 -22.905 -6.314 1.00 43.55 C ATOM 292 NZ LYS A 21 17.422 -24.332 -6.069 1.00 3.12 N ATOM 0 H LYS A 21 18.450 -18.635 -8.492 1.00 24.01 H new ATOM 0 HA LYS A 21 19.032 -18.424 -5.724 1.00 21.42 H new ATOM 0 HB2 LYS A 21 18.210 -20.418 -7.265 1.00 61.30 H new ATOM 0 HB3 LYS A 21 19.924 -20.711 -7.479 1.00 61.30 H new ATOM 0 HG2 LYS A 21 20.153 -20.808 -4.962 1.00 42.02 H new ATOM 0 HG3 LYS A 21 18.409 -20.688 -4.846 1.00 42.02 H new ATOM 0 HD2 LYS A 21 19.915 -22.873 -6.341 1.00 64.21 H new ATOM 0 HD3 LYS A 21 19.222 -23.044 -4.740 1.00 64.21 H new ATOM 0 HE2 LYS A 21 16.987 -22.266 -5.902 1.00 43.55 H new ATOM 0 HE3 LYS A 21 17.800 -22.718 -7.387 1.00 43.55 H new ATOM 0 HZ1 LYS A 21 16.503 -24.547 -6.507 1.00 3.12 H new ATOM 0 HZ2 LYS A 21 18.154 -24.943 -6.484 1.00 3.12 H new ATOM 0 HZ3 LYS A 21 17.366 -24.505 -5.045 1.00 3.12 H new ATOM 306 N ALA A 22 21.531 -18.205 -7.788 1.00 71.53 N ATOM 307 CA ALA A 22 22.960 -17.937 -7.892 1.00 53.41 C ATOM 308 C ALA A 22 23.397 -16.892 -6.871 1.00 25.43 C ATOM 309 O ALA A 22 24.460 -17.015 -6.260 1.00 34.42 O ATOM 310 CB ALA A 22 23.310 -17.479 -9.300 1.00 74.25 C ATOM 0 H ALA A 22 21.021 -18.123 -8.668 1.00 71.53 H new ATOM 0 HA ALA A 22 23.495 -18.863 -7.679 1.00 53.41 H new ATOM 0 HB1 ALA A 22 24.380 -17.282 -9.363 1.00 74.25 H new ATOM 0 HB2 ALA A 22 23.041 -18.258 -10.013 1.00 74.25 H new ATOM 0 HB3 ALA A 22 22.759 -16.568 -9.534 1.00 74.25 H new ATOM 316 N ILE A 23 22.574 -15.866 -6.691 1.00 15.41 N ATOM 317 CA ILE A 23 22.876 -14.801 -5.743 1.00 4.41 C ATOM 318 C ILE A 23 22.766 -15.297 -4.305 1.00 43.32 C ATOM 319 O ILE A 23 23.405 -14.759 -3.402 1.00 0.22 O ATOM 320 CB ILE A 23 21.937 -13.595 -5.931 1.00 72.05 C ATOM 321 CG1 ILE A 23 21.971 -13.116 -7.384 1.00 64.13 C ATOM 322 CG2 ILE A 23 22.326 -12.468 -4.987 1.00 12.40 C ATOM 323 CD1 ILE A 23 20.983 -12.010 -7.680 1.00 34.05 C ATOM 0 H ILE A 23 21.692 -15.749 -7.189 1.00 15.41 H new ATOM 0 HA ILE A 23 23.901 -14.486 -5.939 1.00 4.41 H new ATOM 0 HB ILE A 23 20.919 -13.906 -5.694 1.00 72.05 H new ATOM 0 HG12 ILE A 23 22.976 -12.766 -7.619 1.00 64.13 H new ATOM 0 HG13 ILE A 23 21.766 -13.961 -8.041 1.00 64.13 H new ATOM 0 HG21 ILE A 23 21.653 -11.623 -5.132 1.00 12.40 H new ATOM 0 HG22 ILE A 23 22.255 -12.816 -3.956 1.00 12.40 H new ATOM 0 HG23 ILE A 23 23.350 -12.156 -5.195 1.00 12.40 H new ATOM 0 HD11 ILE A 23 21.063 -11.721 -8.728 1.00 34.05 H new ATOM 0 HD12 ILE A 23 19.971 -12.362 -7.477 1.00 34.05 H new ATOM 0 HD13 ILE A 23 21.201 -11.149 -7.049 1.00 34.05 H new ATOM 335 N ASN A 24 21.953 -16.328 -4.101 1.00 54.44 N ATOM 336 CA ASN A 24 21.760 -16.898 -2.773 1.00 54.01 C ATOM 337 C ASN A 24 22.885 -17.869 -2.429 1.00 72.33 C ATOM 338 O ASN A 24 23.324 -17.946 -1.282 1.00 13.34 O ATOM 339 CB ASN A 24 20.410 -17.615 -2.694 1.00 41.23 C ATOM 340 CG ASN A 24 19.240 -16.663 -2.850 1.00 51.12 C ATOM 341 OD1 ASN A 24 18.565 -16.326 -1.877 1.00 62.40 O ATOM 342 ND2 ASN A 24 18.994 -16.224 -4.079 1.00 71.43 N ATOM 0 H ASN A 24 21.417 -16.786 -4.838 1.00 54.44 H new ATOM 0 HA ASN A 24 21.774 -16.083 -2.050 1.00 54.01 H new ATOM 0 HB2 ASN A 24 20.361 -18.378 -3.471 1.00 41.23 H new ATOM 0 HB3 ASN A 24 20.331 -18.130 -1.737 1.00 41.23 H new ATOM 0 HD21 ASN A 24 18.220 -15.581 -4.246 1.00 71.43 H new ATOM 0 HD22 ASN A 24 19.579 -16.530 -4.856 1.00 71.43 H new ATOM 349 N ASP A 25 23.347 -18.609 -3.431 1.00 41.34 N ATOM 350 CA ASP A 25 24.423 -19.574 -3.236 1.00 75.23 C ATOM 351 C ASP A 25 25.653 -18.903 -2.633 1.00 75.10 C ATOM 352 O ASP A 25 26.453 -19.547 -1.955 1.00 22.02 O ATOM 353 CB ASP A 25 24.788 -20.238 -4.565 1.00 3.30 C ATOM 354 CG ASP A 25 24.614 -21.743 -4.528 1.00 33.23 C ATOM 355 OD1 ASP A 25 25.413 -22.450 -5.177 1.00 5.23 O ATOM 356 OD2 ASP A 25 23.678 -22.215 -3.849 1.00 11.11 O ATOM 0 H ASP A 25 22.993 -18.559 -4.386 1.00 41.34 H new ATOM 0 HA ASP A 25 24.072 -20.337 -2.542 1.00 75.23 H new ATOM 0 HB2 ASP A 25 24.166 -19.823 -5.358 1.00 3.30 H new ATOM 0 HB3 ASP A 25 25.822 -20.001 -4.814 1.00 3.30 H new ATOM 361 N ARG A 26 25.796 -17.606 -2.886 1.00 24.34 N ATOM 362 CA ARG A 26 26.930 -16.849 -2.369 1.00 40.45 C ATOM 363 C ARG A 26 26.572 -16.163 -1.054 1.00 22.52 C ATOM 364 O ARG A 26 27.327 -16.229 -0.083 1.00 74.11 O ATOM 365 CB ARG A 26 27.382 -15.806 -3.393 1.00 45.13 C ATOM 366 CG ARG A 26 27.911 -16.409 -4.684 1.00 71.33 C ATOM 367 CD ARG A 26 28.561 -15.355 -5.567 1.00 22.23 C ATOM 368 NE ARG A 26 28.532 -15.729 -6.978 1.00 55.22 N ATOM 369 CZ ARG A 26 27.456 -15.608 -7.748 1.00 35.42 C ATOM 370 NH1 ARG A 26 26.327 -15.127 -7.245 1.00 43.40 N ATOM 371 NH2 ARG A 26 27.507 -15.970 -9.024 1.00 10.15 N ATOM 0 H ARG A 26 25.142 -17.058 -3.445 1.00 24.34 H new ATOM 0 HA ARG A 26 27.747 -17.547 -2.184 1.00 40.45 H new ATOM 0 HB2 ARG A 26 26.543 -15.150 -3.625 1.00 45.13 H new ATOM 0 HB3 ARG A 26 28.159 -15.184 -2.947 1.00 45.13 H new ATOM 0 HG2 ARG A 26 28.637 -17.188 -4.452 1.00 71.33 H new ATOM 0 HG3 ARG A 26 27.094 -16.885 -5.226 1.00 71.33 H new ATOM 0 HD2 ARG A 26 28.047 -14.403 -5.434 1.00 22.23 H new ATOM 0 HD3 ARG A 26 29.594 -15.206 -5.253 1.00 22.23 H new ATOM 0 HE ARG A 26 29.384 -16.104 -7.395 1.00 55.22 H new ATOM 0 HH11 ARG A 26 26.283 -14.849 -6.265 1.00 43.40 H new ATOM 0 HH12 ARG A 26 25.503 -15.035 -7.839 1.00 43.40 H new ATOM 0 HH21 ARG A 26 28.373 -16.342 -9.414 1.00 10.15 H new ATOM 0 HH22 ARG A 26 26.680 -15.877 -9.614 1.00 10.15 H new ATOM 385 N ARG A 27 25.417 -15.506 -1.030 1.00 23.32 N ATOM 386 CA ARG A 27 24.961 -14.808 0.165 1.00 15.35 C ATOM 387 C ARG A 27 23.437 -14.822 0.255 1.00 43.54 C ATOM 388 O ARG A 27 22.781 -13.806 0.022 1.00 44.14 O ATOM 389 CB ARG A 27 25.469 -13.365 0.164 1.00 11.24 C ATOM 390 CG ARG A 27 26.971 -13.248 0.363 1.00 63.31 C ATOM 391 CD ARG A 27 27.361 -11.868 0.869 1.00 70.23 C ATOM 392 NE ARG A 27 27.253 -10.852 -0.175 1.00 22.22 N ATOM 393 CZ ARG A 27 27.419 -9.553 0.045 1.00 54.41 C ATOM 394 NH1 ARG A 27 27.698 -9.113 1.264 1.00 24.31 N ATOM 395 NH2 ARG A 27 27.305 -8.689 -0.956 1.00 72.45 N ATOM 0 H ARG A 27 24.780 -15.443 -1.824 1.00 23.32 H new ATOM 0 HA ARG A 27 25.364 -15.327 1.034 1.00 15.35 H new ATOM 0 HB2 ARG A 27 25.199 -12.894 -0.781 1.00 11.24 H new ATOM 0 HB3 ARG A 27 24.962 -12.810 0.953 1.00 11.24 H new ATOM 0 HG2 ARG A 27 27.305 -14.005 1.073 1.00 63.31 H new ATOM 0 HG3 ARG A 27 27.481 -13.448 -0.580 1.00 63.31 H new ATOM 0 HD2 ARG A 27 26.721 -11.595 1.708 1.00 70.23 H new ATOM 0 HD3 ARG A 27 28.384 -11.895 1.244 1.00 70.23 H new ATOM 0 HE ARG A 27 27.038 -11.157 -1.124 1.00 22.22 H new ATOM 0 HH11 ARG A 27 27.786 -9.773 2.037 1.00 24.31 H new ATOM 0 HH12 ARG A 27 27.825 -8.114 1.429 1.00 24.31 H new ATOM 0 HH21 ARG A 27 27.090 -9.023 -1.896 1.00 72.45 H new ATOM 0 HH22 ARG A 27 27.433 -7.691 -0.786 1.00 72.45 H new ATOM 409 N LYS A 28 22.880 -15.979 0.593 1.00 61.43 N ATOM 410 CA LYS A 28 21.435 -16.127 0.714 1.00 74.13 C ATOM 411 C LYS A 28 20.885 -15.218 1.808 1.00 15.01 C ATOM 412 O LYS A 28 19.729 -14.795 1.756 1.00 23.33 O ATOM 413 CB LYS A 28 21.074 -17.583 1.016 1.00 35.12 C ATOM 414 CG LYS A 28 21.796 -18.150 2.226 1.00 62.43 C ATOM 415 CD LYS A 28 22.937 -19.066 1.815 1.00 42.11 C ATOM 416 CE LYS A 28 23.235 -20.101 2.889 1.00 64.13 C ATOM 417 NZ LYS A 28 23.521 -19.468 4.206 1.00 42.43 N ATOM 0 H LYS A 28 23.408 -16.829 0.788 1.00 61.43 H new ATOM 0 HA LYS A 28 20.984 -15.837 -0.235 1.00 74.13 H new ATOM 0 HB2 LYS A 28 19.999 -17.656 1.178 1.00 35.12 H new ATOM 0 HB3 LYS A 28 21.307 -18.195 0.145 1.00 35.12 H new ATOM 0 HG2 LYS A 28 22.185 -17.334 2.835 1.00 62.43 H new ATOM 0 HG3 LYS A 28 21.090 -18.702 2.846 1.00 62.43 H new ATOM 0 HD2 LYS A 28 22.682 -19.570 0.883 1.00 42.11 H new ATOM 0 HD3 LYS A 28 23.831 -18.472 1.622 1.00 42.11 H new ATOM 0 HE2 LYS A 28 22.385 -20.777 2.988 1.00 64.13 H new ATOM 0 HE3 LYS A 28 24.089 -20.705 2.584 1.00 64.13 H new ATOM 0 HZ1 LYS A 28 23.914 -20.179 4.855 1.00 42.43 H new ATOM 0 HZ2 LYS A 28 24.208 -18.698 4.079 1.00 42.43 H new ATOM 0 HZ3 LYS A 28 22.641 -19.084 4.605 1.00 42.43 H new ATOM 431 N LYS A 29 21.719 -14.919 2.798 1.00 62.32 N ATOM 432 CA LYS A 29 21.318 -14.058 3.904 1.00 43.02 C ATOM 433 C LYS A 29 21.852 -12.642 3.712 1.00 60.01 C ATOM 434 O LYS A 29 21.082 -11.695 3.547 1.00 25.12 O ATOM 435 CB LYS A 29 21.823 -14.629 5.231 1.00 71.11 C ATOM 436 CG LYS A 29 20.904 -14.341 6.406 1.00 45.53 C ATOM 437 CD LYS A 29 19.993 -15.519 6.704 1.00 70.24 C ATOM 438 CE LYS A 29 18.863 -15.620 5.690 1.00 21.03 C ATOM 439 NZ LYS A 29 19.216 -16.514 4.553 1.00 62.01 N ATOM 0 H LYS A 29 22.678 -15.261 2.857 1.00 62.32 H new ATOM 0 HA LYS A 29 20.229 -14.018 3.924 1.00 43.02 H new ATOM 0 HB2 LYS A 29 21.943 -15.708 5.130 1.00 71.11 H new ATOM 0 HB3 LYS A 29 22.810 -14.217 5.442 1.00 71.11 H new ATOM 0 HG2 LYS A 29 21.501 -14.110 7.288 1.00 45.53 H new ATOM 0 HG3 LYS A 29 20.301 -13.459 6.190 1.00 45.53 H new ATOM 0 HD2 LYS A 29 20.574 -16.441 6.696 1.00 70.24 H new ATOM 0 HD3 LYS A 29 19.576 -15.414 7.706 1.00 70.24 H new ATOM 0 HE2 LYS A 29 17.966 -15.996 6.182 1.00 21.03 H new ATOM 0 HE3 LYS A 29 18.626 -14.626 5.310 1.00 21.03 H new ATOM 0 HZ1 LYS A 29 19.146 -15.985 3.661 1.00 62.01 H new ATOM 0 HZ2 LYS A 29 20.189 -16.862 4.674 1.00 62.01 H new ATOM 0 HZ3 LYS A 29 18.560 -17.321 4.529 1.00 62.01 H new TER 453 LYS A 29