USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 172 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 THR N :NH3+ -147:sc= -0.0573 (180deg=-1.09) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= -0.0317 X(o=-0.032,f=-0.032) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 125:sc= 1.19 USER MOD Single : A 15 THR OG1 : rot 115:sc= 1.28 USER MOD Single : A 18 THR OG1 : rot 98:sc= 1.79 USER MOD Single : A 25 HIS : no HD1:sc= -0.0156 X(o=-0.016,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 1.763 0.090 -0.380 1.00 51.32 N ATOM 2 CA THR A 1 2.227 0.007 -1.759 1.00 74.44 C ATOM 3 C THR A 1 1.061 -0.203 -2.719 1.00 42.45 C ATOM 4 O THR A 1 1.090 0.265 -3.857 1.00 15.31 O ATOM 5 CB THR A 1 3.240 -1.139 -1.943 1.00 0.22 C ATOM 6 OG1 THR A 1 4.126 -1.194 -0.819 1.00 50.42 O ATOM 7 CG2 THR A 1 4.044 -0.950 -3.220 1.00 61.44 C ATOM 0 H1 THR A 1 2.373 0.742 0.153 1.00 51.32 H new ATOM 0 H2 THR A 1 0.784 0.441 -0.364 1.00 51.32 H new ATOM 0 H3 THR A 1 1.800 -0.853 0.056 1.00 51.32 H new ATOM 0 HA THR A 1 2.716 0.954 -1.986 1.00 74.44 H new ATOM 0 HB THR A 1 2.687 -2.076 -2.016 1.00 0.22 H new ATOM 0 HG1 THR A 1 4.766 -1.926 -0.942 1.00 50.42 H new ATOM 0 HG21 THR A 1 4.753 -1.771 -3.329 1.00 61.44 H new ATOM 0 HG22 THR A 1 3.369 -0.937 -4.076 1.00 61.44 H new ATOM 0 HG23 THR A 1 4.587 -0.006 -3.172 1.00 61.44 H new ATOM 15 N GLY A 2 0.035 -0.909 -2.253 1.00 45.22 N ATOM 16 CA GLY A 2 -1.126 -1.167 -3.084 1.00 11.11 C ATOM 17 C GLY A 2 -1.849 0.105 -3.481 1.00 33.13 C ATOM 18 O GLY A 2 -2.309 0.238 -4.614 1.00 63.41 O ATOM 0 H GLY A 2 -0.013 -1.307 -1.315 1.00 45.22 H new ATOM 0 HA2 GLY A 2 -0.815 -1.700 -3.982 1.00 11.11 H new ATOM 0 HA3 GLY A 2 -1.814 -1.821 -2.548 1.00 11.11 H new ATOM 22 N ASN A 3 -1.952 1.042 -2.544 1.00 12.11 N ATOM 23 CA ASN A 3 -2.627 2.309 -2.801 1.00 51.12 C ATOM 24 C ASN A 3 -1.656 3.479 -2.672 1.00 60.34 C ATOM 25 O ASN A 3 -2.008 4.625 -2.950 1.00 1.42 O ATOM 26 CB ASN A 3 -3.797 2.494 -1.832 1.00 62.34 C ATOM 27 CG ASN A 3 -4.765 3.567 -2.292 1.00 63.34 C ATOM 28 OD1 ASN A 3 -4.799 4.666 -1.740 1.00 4.15 O ATOM 29 ND2 ASN A 3 -5.558 3.251 -3.309 1.00 71.14 N ATOM 0 H ASN A 3 -1.577 0.948 -1.600 1.00 12.11 H new ATOM 0 HA ASN A 3 -3.009 2.287 -3.822 1.00 51.12 H new ATOM 0 HB2 ASN A 3 -4.330 1.549 -1.726 1.00 62.34 H new ATOM 0 HB3 ASN A 3 -3.411 2.755 -0.847 1.00 62.34 H new ATOM 0 HD21 ASN A 3 -6.230 3.932 -3.663 1.00 71.14 H new ATOM 0 HD22 ASN A 3 -5.495 2.327 -3.737 1.00 71.14 H new ATOM 36 N VAL A 4 -0.431 3.180 -2.250 1.00 14.30 N ATOM 37 CA VAL A 4 0.592 4.206 -2.086 1.00 32.02 C ATOM 38 C VAL A 4 1.340 4.450 -3.391 1.00 61.45 C ATOM 39 O VAL A 4 2.094 5.414 -3.517 1.00 33.13 O ATOM 40 CB VAL A 4 1.604 3.819 -0.991 1.00 71.02 C ATOM 41 CG1 VAL A 4 2.535 4.983 -0.689 1.00 12.33 C ATOM 42 CG2 VAL A 4 0.880 3.364 0.267 1.00 74.13 C ATOM 0 H VAL A 4 -0.123 2.236 -2.016 1.00 14.30 H new ATOM 0 HA VAL A 4 0.079 5.120 -1.789 1.00 32.02 H new ATOM 0 HB VAL A 4 2.207 2.988 -1.356 1.00 71.02 H new ATOM 0 HG11 VAL A 4 3.243 4.691 0.087 1.00 12.33 H new ATOM 0 HG12 VAL A 4 3.080 5.257 -1.593 1.00 12.33 H new ATOM 0 HG13 VAL A 4 1.951 5.836 -0.345 1.00 12.33 H new ATOM 0 HG21 VAL A 4 1.610 3.095 1.030 1.00 74.13 H new ATOM 0 HG22 VAL A 4 0.250 4.173 0.637 1.00 74.13 H new ATOM 0 HG23 VAL A 4 0.260 2.498 0.037 1.00 74.13 H new ATOM 52 N GLY A 5 1.126 3.568 -4.363 1.00 62.25 N ATOM 53 CA GLY A 5 1.787 3.705 -5.648 1.00 25.30 C ATOM 54 C GLY A 5 0.808 3.923 -6.784 1.00 11.10 C ATOM 55 O GLY A 5 1.001 3.412 -7.888 1.00 24.43 O ATOM 0 H GLY A 5 0.507 2.761 -4.283 1.00 62.25 H new ATOM 0 HA2 GLY A 5 2.483 4.542 -5.607 1.00 25.30 H new ATOM 0 HA3 GLY A 5 2.376 2.810 -5.847 1.00 25.30 H new ATOM 59 N LEU A 6 -0.248 4.683 -6.515 1.00 2.13 N ATOM 60 CA LEU A 6 -1.263 4.967 -7.523 1.00 13.12 C ATOM 61 C LEU A 6 -0.896 6.207 -8.332 1.00 64.30 C ATOM 62 O LEU A 6 -0.459 6.105 -9.478 1.00 72.15 O ATOM 63 CB LEU A 6 -2.628 5.163 -6.860 1.00 3.24 C ATOM 64 CG LEU A 6 -3.602 3.990 -6.970 1.00 55.31 C ATOM 65 CD1 LEU A 6 -4.091 3.835 -8.402 1.00 0.31 C ATOM 66 CD2 LEU A 6 -2.947 2.705 -6.486 1.00 34.10 C ATOM 0 H LEU A 6 -0.423 5.114 -5.607 1.00 2.13 H new ATOM 0 HA LEU A 6 -1.314 4.115 -8.201 1.00 13.12 H new ATOM 0 HB2 LEU A 6 -2.469 5.379 -5.804 1.00 3.24 H new ATOM 0 HB3 LEU A 6 -3.099 6.043 -7.298 1.00 3.24 H new ATOM 0 HG LEU A 6 -4.463 4.197 -6.334 1.00 55.31 H new ATOM 0 HD11 LEU A 6 -4.783 2.995 -8.461 1.00 0.31 H new ATOM 0 HD12 LEU A 6 -4.600 4.747 -8.714 1.00 0.31 H new ATOM 0 HD13 LEU A 6 -3.241 3.651 -9.059 1.00 0.31 H new ATOM 0 HD21 LEU A 6 -3.655 1.881 -6.572 1.00 34.10 H new ATOM 0 HD22 LEU A 6 -2.068 2.493 -7.095 1.00 34.10 H new ATOM 0 HD23 LEU A 6 -2.648 2.819 -5.444 1.00 34.10 H new ATOM 78 N SER A 7 -1.073 7.377 -7.726 1.00 71.54 N ATOM 79 CA SER A 7 -0.761 8.636 -8.391 1.00 55.42 C ATOM 80 C SER A 7 0.744 8.793 -8.581 1.00 23.23 C ATOM 81 O SER A 7 1.241 8.970 -9.693 1.00 73.13 O ATOM 82 CB SER A 7 -1.310 9.814 -7.582 1.00 72.55 C ATOM 83 OG SER A 7 -2.445 10.381 -8.213 1.00 72.33 O ATOM 0 H SER A 7 -1.431 7.479 -6.776 1.00 71.54 H new ATOM 0 HA SER A 7 -1.234 8.626 -9.373 1.00 55.42 H new ATOM 0 HB2 SER A 7 -1.577 9.478 -6.580 1.00 72.55 H new ATOM 0 HB3 SER A 7 -0.536 10.573 -7.468 1.00 72.55 H new ATOM 0 HG SER A 7 -2.778 11.130 -7.676 1.00 72.33 H new ATOM 89 N PRO A 8 1.490 8.726 -7.468 1.00 11.13 N ATOM 90 CA PRO A 8 2.950 8.857 -7.484 1.00 12.22 C ATOM 91 C PRO A 8 3.633 7.657 -8.131 1.00 35.03 C ATOM 92 O PRO A 8 4.850 7.643 -8.305 1.00 62.24 O ATOM 93 CB PRO A 8 3.315 8.944 -6.000 1.00 14.22 C ATOM 94 CG PRO A 8 2.201 8.249 -5.295 1.00 3.23 C ATOM 95 CD PRO A 8 0.965 8.517 -6.108 1.00 21.02 C ATOM 0 HA PRO A 8 3.275 9.718 -8.068 1.00 12.22 H new ATOM 0 HB2 PRO A 8 4.272 8.463 -5.799 1.00 14.22 H new ATOM 0 HB3 PRO A 8 3.404 9.980 -5.674 1.00 14.22 H new ATOM 0 HG2 PRO A 8 2.394 7.179 -5.220 1.00 3.23 H new ATOM 0 HG3 PRO A 8 2.088 8.625 -4.278 1.00 3.23 H new ATOM 0 HD2 PRO A 8 0.270 7.679 -6.070 1.00 21.02 H new ATOM 0 HD3 PRO A 8 0.428 9.393 -5.746 1.00 21.02 H new ATOM 103 N GLY A 9 2.839 6.650 -8.485 1.00 42.41 N ATOM 104 CA GLY A 9 3.386 5.460 -9.109 1.00 75.43 C ATOM 105 C GLY A 9 2.976 5.327 -10.563 1.00 1.03 C ATOM 106 O GLY A 9 3.677 4.699 -11.358 1.00 54.41 O ATOM 0 H GLY A 9 1.828 6.638 -8.351 1.00 42.41 H new ATOM 0 HA2 GLY A 9 4.474 5.486 -9.042 1.00 75.43 H new ATOM 0 HA3 GLY A 9 3.054 4.580 -8.559 1.00 75.43 H new ATOM 110 N LEU A 10 1.838 5.917 -10.911 1.00 43.43 N ATOM 111 CA LEU A 10 1.335 5.861 -12.279 1.00 50.24 C ATOM 112 C LEU A 10 2.044 6.883 -13.163 1.00 15.23 C ATOM 113 O LEU A 10 2.321 6.621 -14.333 1.00 24.43 O ATOM 114 CB LEU A 10 -0.174 6.112 -12.299 1.00 61.14 C ATOM 115 CG LEU A 10 -0.831 6.145 -13.680 1.00 5.41 C ATOM 116 CD1 LEU A 10 -1.274 4.751 -14.094 1.00 15.11 C ATOM 117 CD2 LEU A 10 -2.010 7.107 -13.686 1.00 73.41 C ATOM 0 H LEU A 10 1.246 6.440 -10.265 1.00 43.43 H new ATOM 0 HA LEU A 10 1.537 4.865 -12.673 1.00 50.24 H new ATOM 0 HB2 LEU A 10 -0.659 5.336 -11.706 1.00 61.14 H new ATOM 0 HB3 LEU A 10 -0.371 7.062 -11.802 1.00 61.14 H new ATOM 0 HG LEU A 10 -0.096 6.499 -14.403 1.00 5.41 H new ATOM 0 HD11 LEU A 10 -1.739 4.795 -15.079 1.00 15.11 H new ATOM 0 HD12 LEU A 10 -0.408 4.090 -14.130 1.00 15.11 H new ATOM 0 HD13 LEU A 10 -1.993 4.368 -13.370 1.00 15.11 H new ATOM 0 HD21 LEU A 10 -2.466 7.118 -14.676 1.00 73.41 H new ATOM 0 HD22 LEU A 10 -2.747 6.784 -12.951 1.00 73.41 H new ATOM 0 HD23 LEU A 10 -1.663 8.109 -13.435 1.00 73.41 H new ATOM 129 N SER A 11 2.335 8.049 -12.594 1.00 31.43 N ATOM 130 CA SER A 11 3.010 9.111 -13.330 1.00 10.02 C ATOM 131 C SER A 11 4.519 8.887 -13.346 1.00 30.25 C ATOM 132 O SER A 11 5.233 9.443 -14.180 1.00 43.52 O ATOM 133 CB SER A 11 2.692 10.472 -12.709 1.00 14.43 C ATOM 134 OG SER A 11 2.176 11.368 -13.679 1.00 21.42 O ATOM 0 H SER A 11 2.114 8.282 -11.626 1.00 31.43 H new ATOM 0 HA SER A 11 2.647 9.094 -14.358 1.00 10.02 H new ATOM 0 HB2 SER A 11 1.968 10.347 -11.903 1.00 14.43 H new ATOM 0 HB3 SER A 11 3.594 10.892 -12.265 1.00 14.43 H new ATOM 0 HG SER A 11 1.979 12.230 -13.256 1.00 21.42 H new ATOM 140 N THR A 12 4.999 8.067 -12.416 1.00 31.34 N ATOM 141 CA THR A 12 6.422 7.769 -12.320 1.00 63.34 C ATOM 142 C THR A 12 6.803 6.608 -13.232 1.00 22.21 C ATOM 143 O THR A 12 7.961 6.469 -13.625 1.00 21.23 O ATOM 144 CB THR A 12 6.829 7.426 -10.875 1.00 1.33 C ATOM 145 OG1 THR A 12 6.577 8.545 -10.017 1.00 24.11 O ATOM 146 CG2 THR A 12 8.300 7.046 -10.802 1.00 43.11 C ATOM 0 H THR A 12 4.422 7.597 -11.718 1.00 31.34 H new ATOM 0 HA THR A 12 6.954 8.666 -12.636 1.00 63.34 H new ATOM 0 HB THR A 12 6.234 6.574 -10.546 1.00 1.33 H new ATOM 0 HG1 THR A 12 6.000 8.266 -9.276 1.00 24.11 H new ATOM 0 HG21 THR A 12 8.564 6.808 -9.771 1.00 43.11 H new ATOM 0 HG22 THR A 12 8.483 6.177 -11.433 1.00 43.11 H new ATOM 0 HG23 THR A 12 8.909 7.881 -11.149 1.00 43.11 H new ATOM 154 N ALA A 13 5.821 5.777 -13.565 1.00 63.44 N ATOM 155 CA ALA A 13 6.054 4.629 -14.433 1.00 73.14 C ATOM 156 C ALA A 13 5.787 4.981 -15.893 1.00 11.42 C ATOM 157 O ALA A 13 6.461 4.483 -16.796 1.00 14.32 O ATOM 158 CB ALA A 13 5.183 3.457 -14.004 1.00 2.43 C ATOM 0 H ALA A 13 4.857 5.877 -13.247 1.00 63.44 H new ATOM 0 HA ALA A 13 7.102 4.342 -14.341 1.00 73.14 H new ATOM 0 HB1 ALA A 13 5.367 2.607 -14.661 1.00 2.43 H new ATOM 0 HB2 ALA A 13 5.424 3.181 -12.977 1.00 2.43 H new ATOM 0 HB3 ALA A 13 4.133 3.742 -14.066 1.00 2.43 H new ATOM 164 N LEU A 14 4.800 5.842 -16.118 1.00 23.03 N ATOM 165 CA LEU A 14 4.444 6.261 -17.469 1.00 34.02 C ATOM 166 C LEU A 14 5.446 7.278 -18.006 1.00 34.11 C ATOM 167 O LEU A 14 5.451 7.592 -19.197 1.00 21.12 O ATOM 168 CB LEU A 14 3.036 6.858 -17.484 1.00 15.53 C ATOM 169 CG LEU A 14 2.186 6.544 -18.716 1.00 0.33 C ATOM 170 CD1 LEU A 14 0.720 6.844 -18.444 1.00 20.33 C ATOM 171 CD2 LEU A 14 2.679 7.334 -19.919 1.00 43.32 C ATOM 0 H LEU A 14 4.233 6.263 -15.383 1.00 23.03 H new ATOM 0 HA LEU A 14 4.466 5.382 -18.113 1.00 34.02 H new ATOM 0 HB2 LEU A 14 2.504 6.505 -16.601 1.00 15.53 H new ATOM 0 HB3 LEU A 14 3.121 7.941 -17.393 1.00 15.53 H new ATOM 0 HG LEU A 14 2.283 5.482 -18.939 1.00 0.33 H new ATOM 0 HD11 LEU A 14 0.131 6.614 -19.332 1.00 20.33 H new ATOM 0 HD12 LEU A 14 0.372 6.234 -17.610 1.00 20.33 H new ATOM 0 HD13 LEU A 14 0.605 7.899 -18.195 1.00 20.33 H new ATOM 0 HD21 LEU A 14 2.063 7.098 -20.787 1.00 43.32 H new ATOM 0 HD22 LEU A 14 2.612 8.401 -19.706 1.00 43.32 H new ATOM 0 HD23 LEU A 14 3.716 7.070 -20.128 1.00 43.32 H new ATOM 183 N THR A 15 6.295 7.789 -17.120 1.00 40.00 N ATOM 184 CA THR A 15 7.302 8.769 -17.505 1.00 5.44 C ATOM 185 C THR A 15 8.662 8.110 -17.707 1.00 0.32 C ATOM 186 O THR A 15 9.440 8.521 -18.566 1.00 45.52 O ATOM 187 CB THR A 15 7.436 9.882 -16.448 1.00 21.14 C ATOM 188 OG1 THR A 15 6.193 10.580 -16.312 1.00 5.42 O ATOM 189 CG2 THR A 15 8.535 10.862 -16.829 1.00 64.32 C ATOM 0 H THR A 15 6.305 7.540 -16.131 1.00 40.00 H new ATOM 0 HA THR A 15 6.971 9.209 -18.446 1.00 5.44 H new ATOM 0 HB THR A 15 7.699 9.419 -15.497 1.00 21.14 H new ATOM 0 HG1 THR A 15 5.834 10.437 -15.411 1.00 5.42 H new ATOM 0 HG21 THR A 15 8.610 11.638 -16.068 1.00 64.32 H new ATOM 0 HG22 THR A 15 9.485 10.333 -16.903 1.00 64.32 H new ATOM 0 HG23 THR A 15 8.298 11.318 -17.790 1.00 64.32 H new ATOM 197 N GLY A 16 8.942 7.084 -16.909 1.00 74.33 N ATOM 198 CA GLY A 16 10.208 6.384 -17.018 1.00 22.34 C ATOM 199 C GLY A 16 10.070 5.036 -17.698 1.00 53.43 C ATOM 200 O GLY A 16 11.066 4.378 -17.997 1.00 3.13 O ATOM 0 H GLY A 16 8.315 6.725 -16.189 1.00 74.33 H new ATOM 0 HA2 GLY A 16 10.912 6.999 -17.578 1.00 22.34 H new ATOM 0 HA3 GLY A 16 10.629 6.244 -16.022 1.00 22.34 H new ATOM 204 N PHE A 17 8.830 4.624 -17.943 1.00 65.33 N ATOM 205 CA PHE A 17 8.565 3.344 -18.591 1.00 13.43 C ATOM 206 C PHE A 17 9.702 2.967 -19.536 1.00 34.41 C ATOM 207 O PHE A 17 10.282 1.886 -19.428 1.00 20.23 O ATOM 208 CB PHE A 17 7.244 3.403 -19.361 1.00 41.12 C ATOM 209 CG PHE A 17 7.225 4.449 -20.439 1.00 12.43 C ATOM 210 CD1 PHE A 17 7.383 5.790 -20.124 1.00 75.54 C ATOM 211 CD2 PHE A 17 7.048 4.093 -21.766 1.00 23.41 C ATOM 212 CE1 PHE A 17 7.366 6.755 -21.114 1.00 34.24 C ATOM 213 CE2 PHE A 17 7.031 5.053 -22.759 1.00 40.33 C ATOM 214 CZ PHE A 17 7.189 6.386 -22.433 1.00 14.13 C ATOM 0 H PHE A 17 7.994 5.157 -17.703 1.00 65.33 H new ATOM 0 HA PHE A 17 8.492 2.580 -17.816 1.00 13.43 H new ATOM 0 HB2 PHE A 17 7.049 2.428 -19.808 1.00 41.12 H new ATOM 0 HB3 PHE A 17 6.433 3.600 -18.660 1.00 41.12 H new ATOM 0 HD1 PHE A 17 7.521 6.084 -19.094 1.00 75.54 H new ATOM 0 HD2 PHE A 17 6.922 3.053 -22.027 1.00 23.41 H new ATOM 0 HE1 PHE A 17 7.491 7.796 -20.856 1.00 34.24 H new ATOM 0 HE2 PHE A 17 6.894 4.762 -23.790 1.00 40.33 H new ATOM 0 HZ PHE A 17 7.174 7.138 -23.208 1.00 14.13 H new ATOM 224 N THR A 18 10.015 3.865 -20.464 1.00 53.23 N ATOM 225 CA THR A 18 11.080 3.627 -21.430 1.00 30.00 C ATOM 226 C THR A 18 12.222 4.620 -21.245 1.00 54.14 C ATOM 227 O THR A 18 13.320 4.424 -21.768 1.00 74.12 O ATOM 228 CB THR A 18 10.559 3.724 -22.876 1.00 61.03 C ATOM 229 OG1 THR A 18 9.378 2.928 -23.026 1.00 63.12 O ATOM 230 CG2 THR A 18 11.618 3.260 -23.865 1.00 42.51 C ATOM 0 H THR A 18 9.546 4.765 -20.567 1.00 53.23 H new ATOM 0 HA THR A 18 11.448 2.617 -21.252 1.00 30.00 H new ATOM 0 HB THR A 18 10.322 4.767 -23.084 1.00 61.03 H new ATOM 0 HG1 THR A 18 8.586 3.501 -22.956 1.00 63.12 H new ATOM 0 HG21 THR A 18 11.227 3.337 -24.880 1.00 42.51 H new ATOM 0 HG22 THR A 18 12.505 3.886 -23.769 1.00 42.51 H new ATOM 0 HG23 THR A 18 11.882 2.223 -23.656 1.00 42.51 H new ATOM 238 N LEU A 19 11.957 5.686 -20.499 1.00 11.43 N ATOM 239 CA LEU A 19 12.963 6.711 -20.244 1.00 44.21 C ATOM 240 C LEU A 19 13.890 6.294 -19.106 1.00 72.24 C ATOM 241 O LEU A 19 14.960 6.873 -18.919 1.00 61.41 O ATOM 242 CB LEU A 19 12.290 8.043 -19.906 1.00 61.44 C ATOM 243 CG LEU A 19 11.912 8.924 -21.097 1.00 10.50 C ATOM 244 CD1 LEU A 19 10.782 8.291 -21.893 1.00 72.31 C ATOM 245 CD2 LEU A 19 11.519 10.317 -20.626 1.00 2.13 C ATOM 0 H LEU A 19 11.054 5.863 -20.060 1.00 11.43 H new ATOM 0 HA LEU A 19 13.559 6.831 -21.148 1.00 44.21 H new ATOM 0 HB2 LEU A 19 11.387 7.836 -19.332 1.00 61.44 H new ATOM 0 HB3 LEU A 19 12.957 8.610 -19.257 1.00 61.44 H new ATOM 0 HG LEU A 19 12.782 9.013 -21.748 1.00 10.50 H new ATOM 0 HD11 LEU A 19 10.527 8.933 -22.736 1.00 72.31 H new ATOM 0 HD12 LEU A 19 11.099 7.316 -22.262 1.00 72.31 H new ATOM 0 HD13 LEU A 19 9.909 8.170 -21.252 1.00 72.31 H new ATOM 0 HD21 LEU A 19 11.253 10.931 -21.487 1.00 2.13 H new ATOM 0 HD22 LEU A 19 10.664 10.246 -19.953 1.00 2.13 H new ATOM 0 HD23 LEU A 19 12.358 10.773 -20.100 1.00 2.13 H new ATOM 257 N VAL A 20 13.472 5.284 -18.350 1.00 72.20 N ATOM 258 CA VAL A 20 14.265 4.786 -17.233 1.00 2.14 C ATOM 259 C VAL A 20 15.440 3.947 -17.723 1.00 50.43 C ATOM 260 O VAL A 20 16.599 4.209 -17.400 1.00 60.55 O ATOM 261 CB VAL A 20 13.411 3.940 -16.271 1.00 33.35 C ATOM 262 CG1 VAL A 20 14.295 3.040 -15.421 1.00 44.10 C ATOM 263 CG2 VAL A 20 12.550 4.837 -15.394 1.00 30.43 C ATOM 0 H VAL A 20 12.588 4.795 -18.491 1.00 72.20 H new ATOM 0 HA VAL A 20 14.643 5.659 -16.700 1.00 2.14 H new ATOM 0 HB VAL A 20 12.751 3.306 -16.862 1.00 33.35 H new ATOM 0 HG11 VAL A 20 13.673 2.450 -14.748 1.00 44.10 H new ATOM 0 HG12 VAL A 20 14.864 2.372 -16.068 1.00 44.10 H new ATOM 0 HG13 VAL A 20 14.983 3.652 -14.837 1.00 44.10 H new ATOM 0 HG21 VAL A 20 11.953 4.222 -14.720 1.00 30.43 H new ATOM 0 HG22 VAL A 20 13.190 5.498 -14.810 1.00 30.43 H new ATOM 0 HG23 VAL A 20 11.889 5.434 -16.022 1.00 30.43 H new ATOM 273 N PRO A 21 15.136 2.915 -18.523 1.00 62.43 N ATOM 274 CA PRO A 21 16.154 2.016 -19.077 1.00 53.31 C ATOM 275 C PRO A 21 17.022 2.701 -20.127 1.00 51.11 C ATOM 276 O PRO A 21 18.127 2.248 -20.425 1.00 22.02 O ATOM 277 CB PRO A 21 15.329 0.895 -19.714 1.00 15.30 C ATOM 278 CG PRO A 21 14.014 1.523 -20.027 1.00 44.42 C ATOM 279 CD PRO A 21 13.776 2.544 -18.949 1.00 41.54 C ATOM 0 HA PRO A 21 16.851 1.670 -18.314 1.00 53.31 H new ATOM 0 HB2 PRO A 21 15.809 0.513 -20.615 1.00 15.30 H new ATOM 0 HB3 PRO A 21 15.213 0.052 -19.032 1.00 15.30 H new ATOM 0 HG2 PRO A 21 14.029 1.991 -21.011 1.00 44.42 H new ATOM 0 HG3 PRO A 21 13.219 0.778 -20.041 1.00 44.42 H new ATOM 0 HD2 PRO A 21 13.224 3.405 -19.326 1.00 41.54 H new ATOM 0 HD3 PRO A 21 13.196 2.130 -18.124 1.00 41.54 H new ATOM 287 N VAL A 22 16.515 3.796 -20.685 1.00 71.34 N ATOM 288 CA VAL A 22 17.245 4.544 -21.701 1.00 41.25 C ATOM 289 C VAL A 22 17.915 5.775 -21.102 1.00 1.23 C ATOM 290 O VAL A 22 18.747 6.415 -21.743 1.00 44.14 O ATOM 291 CB VAL A 22 16.317 4.986 -22.848 1.00 71.15 C ATOM 292 CG1 VAL A 22 17.110 5.698 -23.933 1.00 43.14 C ATOM 293 CG2 VAL A 22 15.571 3.790 -23.420 1.00 72.12 C ATOM 0 H VAL A 22 15.602 4.184 -20.450 1.00 71.34 H new ATOM 0 HA VAL A 22 18.009 3.875 -22.098 1.00 41.25 H new ATOM 0 HB VAL A 22 15.583 5.687 -22.449 1.00 71.15 H new ATOM 0 HG11 VAL A 22 16.437 6.003 -24.735 1.00 43.14 H new ATOM 0 HG12 VAL A 22 17.594 6.579 -23.511 1.00 43.14 H new ATOM 0 HG13 VAL A 22 17.868 5.024 -24.332 1.00 43.14 H new ATOM 0 HG21 VAL A 22 14.920 4.120 -24.229 1.00 72.12 H new ATOM 0 HG22 VAL A 22 16.288 3.064 -23.804 1.00 72.12 H new ATOM 0 HG23 VAL A 22 14.970 3.327 -22.637 1.00 72.12 H new ATOM 303 N GLU A 23 17.546 6.100 -19.867 1.00 1.54 N ATOM 304 CA GLU A 23 18.112 7.256 -19.180 1.00 70.13 C ATOM 305 C GLU A 23 19.631 7.143 -19.086 1.00 32.53 C ATOM 306 O GLU A 23 20.328 8.141 -18.903 1.00 63.55 O ATOM 307 CB GLU A 23 17.511 7.390 -17.779 1.00 63.44 C ATOM 308 CG GLU A 23 18.540 7.688 -16.702 1.00 2.21 C ATOM 309 CD GLU A 23 17.908 7.965 -15.352 1.00 14.11 C ATOM 310 OE1 GLU A 23 16.661 7.960 -15.269 1.00 44.12 O ATOM 311 OE2 GLU A 23 18.658 8.187 -14.379 1.00 11.02 O ATOM 0 H GLU A 23 16.858 5.580 -19.322 1.00 1.54 H new ATOM 0 HA GLU A 23 17.867 8.146 -19.759 1.00 70.13 H new ATOM 0 HB2 GLU A 23 16.765 8.185 -17.787 1.00 63.44 H new ATOM 0 HB3 GLU A 23 16.990 6.467 -17.526 1.00 63.44 H new ATOM 0 HG2 GLU A 23 19.222 6.843 -16.613 1.00 2.21 H new ATOM 0 HG3 GLU A 23 19.137 8.549 -17.003 1.00 2.21 H new ATOM 318 N ASP A 24 20.136 5.920 -19.210 1.00 54.12 N ATOM 319 CA ASP A 24 21.571 5.675 -19.139 1.00 64.14 C ATOM 320 C ASP A 24 22.262 6.116 -20.426 1.00 41.01 C ATOM 321 O ASP A 24 23.490 6.101 -20.521 1.00 32.23 O ATOM 322 CB ASP A 24 21.845 4.192 -18.881 1.00 41.44 C ATOM 323 CG ASP A 24 21.420 3.758 -17.492 1.00 44.52 C ATOM 324 OD1 ASP A 24 20.200 3.642 -17.254 1.00 31.21 O ATOM 325 OD2 ASP A 24 22.309 3.535 -16.644 1.00 35.43 O ATOM 0 H ASP A 24 19.572 5.083 -19.360 1.00 54.12 H new ATOM 0 HA ASP A 24 21.974 6.260 -18.312 1.00 64.14 H new ATOM 0 HB2 ASP A 24 21.317 3.593 -19.623 1.00 41.44 H new ATOM 0 HB3 ASP A 24 22.909 3.994 -19.011 1.00 41.44 H new ATOM 330 N HIS A 25 21.465 6.508 -21.415 1.00 62.33 N ATOM 331 CA HIS A 25 22.000 6.953 -22.697 1.00 70.22 C ATOM 332 C HIS A 25 22.294 8.450 -22.673 1.00 75.22 C ATOM 333 O HIS A 25 23.445 8.864 -22.536 1.00 21.13 O ATOM 334 CB HIS A 25 21.016 6.632 -23.823 1.00 44.11 C ATOM 335 CG HIS A 25 21.651 5.953 -24.997 1.00 71.43 C ATOM 336 ND1 HIS A 25 22.890 6.303 -25.490 1.00 40.15 N ATOM 337 CD2 HIS A 25 21.211 4.937 -25.776 1.00 63.32 C ATOM 338 CE1 HIS A 25 23.184 5.533 -26.523 1.00 3.40 C ATOM 339 NE2 HIS A 25 22.182 4.695 -26.717 1.00 2.12 N ATOM 0 H HIS A 25 20.447 6.527 -21.353 1.00 62.33 H new ATOM 0 HA HIS A 25 22.934 6.421 -22.878 1.00 70.22 H new ATOM 0 HB2 HIS A 25 20.223 5.996 -23.431 1.00 44.11 H new ATOM 0 HB3 HIS A 25 20.546 7.557 -24.159 1.00 44.11 H new ATOM 0 HD2 HIS A 25 20.271 4.414 -25.676 1.00 63.32 H new ATOM 0 HE1 HIS A 25 24.090 5.581 -27.109 1.00 3.40 H new ATOM 0 HE2 HIS A 25 22.136 3.984 -27.447 1.00 2.12 H new TER 347 HIS A 25