USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 239 hydrogens (30 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 NoAdj-H: A 1 ABA HB3 : A 1 ABA CB : A 5 CYS SG :(H bumps) USER MOD NoAdj-H: A 2 DBU H2 : A 2 DBU N : A 1 ABA C :(H bumps) USER MOD NoAdj-H: A 10 DBU H2 : A 10 DBU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 10 DBU H : A 10 DBU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 15 DHA H2 : A 15 DHA N : A 14 ALA C :(H bumps) USER MOD NoAdj-H: A 30 DBU H2 : A 30 DBU N : A 29 VAL C :(H bumps) USER MOD NoAdj-H: A 30 DBU H : A 30 DBU N : A 29 VAL C :(H bumps) USER MOD NoAdj-H: A 34 DAL HB1 : A 34 DAL CB : A 38 CYS SG :(H bumps) USER MOD NoAdj-H: A 34 DAL H2 : A 34 DAL N : A 33 VAL C :(H bumps) USER MOD NoAdj-H: A 34 DAL H : A 34 DAL N : A 33 VAL C :(H bumps) USER MOD Single : A 27 THR OG1 : rot 103:sc= 1.26 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 4.016 -14.272 -6.350 1.00 0.00 N HETATM 2 CA ABA A 1 5.221 -13.641 -5.738 1.00 0.00 C HETATM 3 C ABA A 1 6.334 -14.676 -5.637 1.00 0.00 C HETATM 4 O ABA A 1 7.288 -14.655 -6.414 1.00 0.00 O HETATM 5 CB ABA A 1 4.878 -13.112 -4.341 1.00 0.00 C HETATM 6 CG ABA A 1 3.363 -12.927 -4.206 1.00 0.00 C HETATM 0 HN2 ABA A 1 3.170 -13.721 -6.495 1.00 0.00 H new HETATM 0 HG3 ABA A 1 2.865 -13.884 -4.358 1.00 0.00 H new HETATM 0 HG2 ABA A 1 3.015 -12.214 -4.954 1.00 0.00 H new HETATM 0 HG1 ABA A 1 3.130 -12.551 -3.210 1.00 0.00 H new HETATM 0 HB2 ABA A 1 5.236 -13.807 -3.582 1.00 0.00 H new HETATM 0 HA ABA A 1 5.551 -12.810 -6.361 1.00 0.00 H new HETATM 0 H ABA A 1 4.038 -15.254 -6.624 1.00 0.00 H new HETATM 15 N DBU A 2 6.202 -15.582 -4.675 1.00 0.00 N HETATM 16 CA DBU A 2 7.166 -16.592 -4.483 1.00 0.00 C HETATM 17 CB DBU A 2 6.962 -17.956 -4.245 1.00 0.00 C HETATM 18 CG DBU A 2 5.611 -18.623 -4.144 1.00 0.00 C HETATM 19 C DBU A 2 8.565 -16.030 -4.562 1.00 0.00 C HETATM 20 O DBU A 2 8.939 -15.161 -3.772 1.00 0.00 O HETATM 0 HG3 DBU A 2 5.045 -18.177 -3.326 1.00 0.00 H new HETATM 0 HG2 DBU A 2 5.067 -18.486 -5.078 1.00 0.00 H new HETATM 0 HG1 DBU A 2 5.744 -19.688 -3.955 1.00 0.00 H new HETATM 0 HB DBU A 2 7.845 -18.584 -4.123 1.00 0.00 H new HETATM 0 H DBU A 2 5.209 -15.813 -4.648 1.00 0.00 H new ATOM 26 N PRO A 3 9.356 -16.497 -5.489 1.00 0.00 N ATOM 27 CA PRO A 3 10.758 -16.031 -5.673 1.00 0.00 C ATOM 28 C PRO A 3 10.844 -14.519 -5.857 1.00 0.00 C ATOM 29 O PRO A 3 11.732 -13.867 -5.308 1.00 0.00 O ATOM 30 CB PRO A 3 11.204 -16.762 -6.942 1.00 0.00 C ATOM 31 CG PRO A 3 10.345 -17.963 -7.022 1.00 0.00 C ATOM 32 CD PRO A 3 9.005 -17.525 -6.476 1.00 0.00 C ATOM 0 HA PRO A 3 11.382 -16.242 -4.805 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.082 -16.132 -7.823 1.00 0.00 H new ATOM 0 HB3 PRO A 3 12.258 -17.035 -6.889 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.256 -18.316 -8.049 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.760 -18.784 -6.437 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.363 -17.125 -7.261 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.468 -18.355 -6.017 1.00 0.00 H new ATOM 40 N VAL A 4 9.916 -13.971 -6.635 1.00 0.00 N ATOM 41 CA VAL A 4 9.898 -12.534 -6.888 1.00 0.00 C ATOM 42 C VAL A 4 9.657 -11.767 -5.592 1.00 0.00 C ATOM 43 O VAL A 4 10.353 -10.798 -5.293 1.00 0.00 O ATOM 44 CB VAL A 4 8.800 -12.197 -7.897 1.00 0.00 C ATOM 45 CG1 VAL A 4 8.657 -10.678 -8.011 1.00 0.00 C ATOM 46 CG2 VAL A 4 9.167 -12.778 -9.263 1.00 0.00 C ATOM 0 H VAL A 4 9.173 -14.494 -7.098 1.00 0.00 H new ATOM 0 HA VAL A 4 10.866 -12.241 -7.295 1.00 0.00 H new ATOM 0 HB VAL A 4 7.856 -12.625 -7.561 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.874 -10.439 -8.731 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.394 -10.263 -7.038 1.00 0.00 H new ATOM 0 HG13 VAL A 4 9.601 -10.248 -8.346 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.384 -12.538 -9.983 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.112 -12.350 -9.598 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.267 -13.860 -9.183 1.00 0.00 H new ATOM 56 N CYS A 5 8.668 -12.209 -4.824 1.00 0.00 N ATOM 57 CA CYS A 5 8.354 -11.557 -3.560 1.00 0.00 C ATOM 58 C CYS A 5 9.458 -11.806 -2.538 1.00 0.00 C ATOM 59 O CYS A 5 9.866 -10.897 -1.814 1.00 0.00 O ATOM 60 CB CYS A 5 7.021 -12.077 -3.021 1.00 0.00 C ATOM 61 SG CYS A 5 5.676 -11.506 -4.090 1.00 0.00 S ATOM 0 H CYS A 5 8.076 -13.008 -5.052 1.00 0.00 H new ATOM 0 HA CYS A 5 8.278 -10.484 -3.735 1.00 0.00 H new ATOM 0 HB2 CYS A 5 7.032 -13.166 -2.982 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.865 -11.723 -2.002 1.00 0.00 H new ATOM 66 N ALA A 6 9.935 -13.046 -2.481 1.00 0.00 N ATOM 67 CA ALA A 6 10.991 -13.407 -1.542 1.00 0.00 C ATOM 68 C ALA A 6 12.291 -12.682 -1.876 1.00 0.00 C ATOM 69 O ALA A 6 12.983 -12.186 -0.985 1.00 0.00 O ATOM 70 CB ALA A 6 11.228 -14.918 -1.581 1.00 0.00 C ATOM 0 H ALA A 6 9.610 -13.813 -3.070 1.00 0.00 H new ATOM 0 HA ALA A 6 10.673 -13.109 -0.543 1.00 0.00 H new ATOM 0 HB1 ALA A 6 12.018 -15.181 -0.877 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.310 -15.437 -1.306 1.00 0.00 H new ATOM 0 HB3 ALA A 6 11.525 -15.214 -2.587 1.00 0.00 H new ATOM 76 N VAL A 7 12.621 -12.624 -3.163 1.00 0.00 N ATOM 77 CA VAL A 7 13.845 -11.957 -3.597 1.00 0.00 C ATOM 78 C VAL A 7 13.771 -10.462 -3.304 1.00 0.00 C ATOM 79 O VAL A 7 14.739 -9.861 -2.837 1.00 0.00 O ATOM 80 CB VAL A 7 14.061 -12.183 -5.097 1.00 0.00 C ATOM 81 CG1 VAL A 7 13.356 -11.087 -5.897 1.00 0.00 C ATOM 82 CG2 VAL A 7 15.559 -12.155 -5.404 1.00 0.00 C ATOM 0 H VAL A 7 12.064 -13.026 -3.917 1.00 0.00 H new ATOM 0 HA VAL A 7 14.685 -12.380 -3.046 1.00 0.00 H new ATOM 0 HB VAL A 7 13.647 -13.152 -5.377 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.514 -11.255 -6.962 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.288 -11.109 -5.681 1.00 0.00 H new ATOM 0 HG13 VAL A 7 13.762 -10.115 -5.619 1.00 0.00 H new ATOM 0 HG21 VAL A 7 15.715 -12.316 -6.471 1.00 0.00 H new ATOM 0 HG22 VAL A 7 15.971 -11.187 -5.119 1.00 0.00 H new ATOM 0 HG23 VAL A 7 16.060 -12.943 -4.841 1.00 0.00 H new ATOM 92 N ALA A 8 12.616 -9.871 -3.584 1.00 0.00 N ATOM 93 CA ALA A 8 12.421 -8.444 -3.350 1.00 0.00 C ATOM 94 C ALA A 8 12.516 -8.125 -1.861 1.00 0.00 C ATOM 95 O ALA A 8 13.057 -7.089 -1.473 1.00 0.00 O ATOM 96 CB ALA A 8 11.051 -8.013 -3.878 1.00 0.00 C ATOM 0 H ALA A 8 11.805 -10.353 -3.971 1.00 0.00 H new ATOM 0 HA ALA A 8 13.204 -7.899 -3.877 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.912 -6.947 -3.700 1.00 0.00 H new ATOM 0 HB2 ALA A 8 10.994 -8.213 -4.948 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.270 -8.572 -3.362 1.00 0.00 H new ATOM 102 N ALA A 9 11.989 -9.022 -1.033 1.00 0.00 N ATOM 103 CA ALA A 9 12.022 -8.822 0.412 1.00 0.00 C ATOM 104 C ALA A 9 13.461 -8.801 0.917 1.00 0.00 C ATOM 105 O ALA A 9 13.804 -8.027 1.811 1.00 0.00 O ATOM 106 CB ALA A 9 11.250 -9.943 1.111 1.00 0.00 C ATOM 0 H ALA A 9 11.538 -9.886 -1.334 1.00 0.00 H new ATOM 0 HA ALA A 9 11.556 -7.863 0.639 1.00 0.00 H new ATOM 0 HB1 ALA A 9 11.279 -9.787 2.189 1.00 0.00 H new ATOM 0 HB2 ALA A 9 10.214 -9.938 0.771 1.00 0.00 H new ATOM 0 HB3 ALA A 9 11.706 -10.903 0.871 1.00 0.00 H new HETATM 112 N DBU A 10 14.299 -9.654 0.337 1.00 0.00 N HETATM 113 CA DBU A 10 15.654 -9.724 0.720 1.00 0.00 C HETATM 114 CB DBU A 10 16.351 -10.801 1.280 1.00 0.00 C HETATM 115 CG DBU A 10 15.750 -12.151 1.590 1.00 0.00 C HETATM 116 C DBU A 10 16.351 -8.413 0.448 1.00 0.00 C HETATM 117 O DBU A 10 16.962 -7.809 1.331 1.00 0.00 O HETATM 0 HG3 DBU A 10 14.934 -12.031 2.303 1.00 0.00 H new HETATM 0 HG2 DBU A 10 15.367 -12.598 0.673 1.00 0.00 H new HETATM 0 HG1 DBU A 10 16.514 -12.800 2.019 1.00 0.00 H new HETATM 0 HB DBU A 10 17.406 -10.654 1.509 1.00 0.00 H new ATOM 123 N ALA A 11 16.256 -7.965 -0.799 1.00 0.00 N ATOM 124 CA ALA A 11 16.882 -6.711 -1.198 1.00 0.00 C ATOM 125 C ALA A 11 16.270 -5.541 -0.436 1.00 0.00 C ATOM 126 O ALA A 11 16.968 -4.600 -0.057 1.00 0.00 O ATOM 127 CB ALA A 11 16.702 -6.493 -2.702 1.00 0.00 C ATOM 0 H ALA A 11 15.756 -8.447 -1.545 1.00 0.00 H new ATOM 0 HA ALA A 11 17.945 -6.766 -0.964 1.00 0.00 H new ATOM 0 HB1 ALA A 11 17.173 -5.554 -2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 11 17.166 -7.315 -3.247 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.639 -6.455 -2.939 1.00 0.00 H new ATOM 133 N ALA A 12 14.962 -5.608 -0.212 1.00 0.00 N ATOM 134 CA ALA A 12 14.267 -4.547 0.508 1.00 0.00 C ATOM 135 C ALA A 12 14.775 -4.452 1.943 1.00 0.00 C ATOM 136 O ALA A 12 14.911 -3.359 2.492 1.00 0.00 O ATOM 137 CB ALA A 12 12.761 -4.821 0.516 1.00 0.00 C ATOM 0 H ALA A 12 14.366 -6.378 -0.515 1.00 0.00 H new ATOM 0 HA ALA A 12 14.462 -3.602 0.001 1.00 0.00 H new ATOM 0 HB1 ALA A 12 12.249 -4.024 1.056 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.393 -4.860 -0.509 1.00 0.00 H new ATOM 0 HB3 ALA A 12 12.567 -5.774 1.007 1.00 0.00 H new ATOM 143 N ALA A 13 15.053 -5.604 2.546 1.00 0.00 N ATOM 144 CA ALA A 13 15.545 -5.637 3.919 1.00 0.00 C ATOM 145 C ALA A 13 16.880 -4.906 4.033 1.00 0.00 C ATOM 146 O ALA A 13 17.078 -4.086 4.933 1.00 0.00 O ATOM 147 CB ALA A 13 15.722 -7.087 4.374 1.00 0.00 C ATOM 0 H ALA A 13 14.947 -6.520 2.110 1.00 0.00 H new ATOM 0 HA ALA A 13 14.814 -5.138 4.556 1.00 0.00 H new ATOM 0 HB1 ALA A 13 16.090 -7.104 5.400 1.00 0.00 H new ATOM 0 HB2 ALA A 13 14.764 -7.604 4.323 1.00 0.00 H new ATOM 0 HB3 ALA A 13 16.439 -7.588 3.723 1.00 0.00 H new ATOM 153 N ALA A 14 17.796 -5.211 3.121 1.00 0.00 N ATOM 154 CA ALA A 14 19.106 -4.578 3.138 1.00 0.00 C ATOM 155 C ALA A 14 18.986 -3.077 2.917 1.00 0.00 C ATOM 156 O ALA A 14 19.602 -2.288 3.632 1.00 0.00 O ATOM 157 CB ALA A 14 19.996 -5.174 2.050 1.00 0.00 C ATOM 0 H ALA A 14 17.657 -5.886 2.369 1.00 0.00 H new ATOM 0 HA ALA A 14 19.552 -4.759 4.116 1.00 0.00 H new ATOM 0 HB1 ALA A 14 20.973 -4.691 2.074 1.00 0.00 H new ATOM 0 HB2 ALA A 14 20.115 -6.244 2.223 1.00 0.00 H new ATOM 0 HB3 ALA A 14 19.536 -5.013 1.075 1.00 0.00 H new HETATM 162 N DHA A 15 18.192 -2.693 1.919 1.00 0.00 N HETATM 163 CA DHA A 15 17.984 -1.337 1.586 1.00 0.00 C HETATM 164 CB DHA A 15 17.589 -0.773 0.368 1.00 0.00 C HETATM 165 C DHA A 15 18.258 -0.463 2.781 1.00 0.00 C HETATM 166 O DHA A 15 18.990 0.525 2.715 1.00 0.00 O HETATM 0 HB2 DHA A 15 17.474 0.307 0.280 1.00 0.00 H new HETATM 0 HB1 DHA A 15 17.396 -1.414 -0.492 1.00 0.00 H new HETATM 0 H DHA A 15 18.051 -3.418 1.216 1.00 0.00 H new ATOM 170 N ALA A 16 17.661 -0.842 3.904 1.00 0.00 N ATOM 171 CA ALA A 16 17.847 -0.092 5.136 1.00 0.00 C ATOM 172 C ALA A 16 19.135 -0.525 5.828 1.00 0.00 C ATOM 173 O ALA A 16 19.967 0.304 6.186 1.00 0.00 O ATOM 174 CB ALA A 16 16.659 -0.318 6.072 1.00 0.00 C ATOM 0 H ALA A 16 17.051 -1.655 3.986 1.00 0.00 H new ATOM 0 HA ALA A 16 17.914 0.968 4.891 1.00 0.00 H new ATOM 0 HB1 ALA A 16 16.808 0.248 6.992 1.00 0.00 H new ATOM 0 HB2 ALA A 16 15.743 0.016 5.585 1.00 0.00 H new ATOM 0 HB3 ALA A 16 16.578 -1.379 6.308 1.00 0.00 H new ATOM 180 N ALA A 17 19.294 -1.832 6.012 1.00 0.00 N ATOM 181 CA ALA A 17 20.489 -2.352 6.669 1.00 0.00 C ATOM 182 C ALA A 17 21.684 -2.348 5.721 1.00 0.00 C ATOM 183 O ALA A 17 22.588 -1.524 5.856 1.00 0.00 O ATOM 184 CB ALA A 17 20.233 -3.778 7.159 1.00 0.00 C ATOM 0 H ALA A 17 18.622 -2.542 5.721 1.00 0.00 H new ATOM 0 HA ALA A 17 20.718 -1.705 7.516 1.00 0.00 H new ATOM 0 HB1 ALA A 17 21.129 -4.161 7.648 1.00 0.00 H new ATOM 0 HB2 ALA A 17 19.405 -3.776 7.868 1.00 0.00 H new ATOM 0 HB3 ALA A 17 19.983 -4.415 6.311 1.00 0.00 H new ATOM 190 N CYS A 18 21.683 -3.272 4.768 1.00 0.00 N ATOM 191 CA CYS A 18 22.777 -3.368 3.808 1.00 0.00 C ATOM 192 C CYS A 18 22.933 -2.063 3.047 1.00 0.00 C ATOM 193 O CYS A 18 24.040 -1.552 2.880 1.00 0.00 O ATOM 194 CB CYS A 18 22.500 -4.500 2.823 1.00 0.00 C ATOM 195 SG CYS A 18 21.272 -3.970 1.606 1.00 0.00 S ATOM 0 H CYS A 18 20.942 -3.962 4.639 1.00 0.00 H new ATOM 0 HA CYS A 18 23.699 -3.572 4.352 1.00 0.00 H new ATOM 0 HB2 CYS A 18 23.422 -4.789 2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 18 22.139 -5.379 3.358 1.00 0.00 H new ATOM 200 N GLY A 19 21.813 -1.535 2.586 1.00 0.00 N ATOM 201 CA GLY A 19 21.822 -0.285 1.838 1.00 0.00 C ATOM 202 C GLY A 19 22.497 0.820 2.645 1.00 0.00 C ATOM 203 O GLY A 19 23.309 1.579 2.114 1.00 0.00 O ATOM 0 H GLY A 19 20.889 -1.948 2.714 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.347 -0.425 0.893 1.00 0.00 H new ATOM 0 HA3 GLY A 19 20.800 0.007 1.595 1.00 0.00 H new ATOM 207 N TRP A 20 22.170 0.902 3.933 1.00 0.00 N ATOM 208 CA TRP A 20 22.770 1.916 4.793 1.00 0.00 C ATOM 209 C TRP A 20 24.262 1.670 4.947 1.00 0.00 C ATOM 210 O TRP A 20 25.071 2.591 4.824 1.00 0.00 O ATOM 211 CB TRP A 20 22.107 1.895 6.171 1.00 0.00 C ATOM 212 CG TRP A 20 20.817 2.642 6.108 1.00 0.00 C ATOM 213 CD1 TRP A 20 19.958 2.606 5.067 1.00 0.00 C ATOM 214 CD2 TRP A 20 20.221 3.528 7.099 1.00 0.00 C ATOM 215 NE1 TRP A 20 18.872 3.415 5.359 1.00 0.00 N ATOM 216 CE2 TRP A 20 18.989 4.000 6.593 1.00 0.00 C ATOM 217 CE3 TRP A 20 20.620 3.965 8.374 1.00 0.00 C ATOM 218 CZ2 TRP A 20 18.183 4.868 7.314 1.00 0.00 C ATOM 219 CZ3 TRP A 20 19.804 4.844 9.106 1.00 0.00 C ATOM 220 CH2 TRP A 20 18.588 5.291 8.569 1.00 0.00 C ATOM 0 H TRP A 20 21.502 0.287 4.398 1.00 0.00 H new ATOM 0 HA TRP A 20 22.617 2.891 4.331 1.00 0.00 H new ATOM 0 HB2 TRP A 20 21.930 0.867 6.487 1.00 0.00 H new ATOM 0 HB3 TRP A 20 22.767 2.347 6.912 1.00 0.00 H new ATOM 0 HD1 TRP A 20 20.095 2.040 4.157 1.00 0.00 H new ATOM 0 HE1 TRP A 20 18.081 3.558 4.731 1.00 0.00 H new ATOM 0 HE3 TRP A 20 21.556 3.624 8.792 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 17.247 5.212 6.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 20.114 5.177 10.086 1.00 0.00 H new ATOM 0 HH2 TRP A 20 17.965 5.967 9.136 1.00 0.00 H new ATOM 231 N VAL A 21 24.620 0.422 5.217 1.00 0.00 N ATOM 232 CA VAL A 21 26.020 0.063 5.387 1.00 0.00 C ATOM 233 C VAL A 21 26.712 -0.063 4.032 1.00 0.00 C ATOM 234 O VAL A 21 27.409 0.851 3.595 1.00 0.00 O ATOM 235 CB VAL A 21 26.138 -1.256 6.159 1.00 0.00 C ATOM 236 CG1 VAL A 21 25.037 -2.225 5.724 1.00 0.00 C ATOM 237 CG2 VAL A 21 27.500 -1.887 5.874 1.00 0.00 C ATOM 0 H VAL A 21 23.965 -0.353 5.322 1.00 0.00 H new ATOM 0 HA VAL A 21 26.510 0.853 5.955 1.00 0.00 H new ATOM 0 HB VAL A 21 26.034 -1.053 7.225 1.00 0.00 H new ATOM 0 HG11 VAL A 21 25.133 -3.158 6.280 1.00 0.00 H new ATOM 0 HG12 VAL A 21 24.062 -1.781 5.924 1.00 0.00 H new ATOM 0 HG13 VAL A 21 25.131 -2.427 4.657 1.00 0.00 H new ATOM 0 HG21 VAL A 21 27.588 -2.825 6.421 1.00 0.00 H new ATOM 0 HG22 VAL A 21 27.595 -2.080 4.805 1.00 0.00 H new ATOM 0 HG23 VAL A 21 28.290 -1.206 6.192 1.00 0.00 H new ATOM 247 N GLY A 22 26.518 -1.203 3.376 1.00 0.00 N ATOM 248 CA GLY A 22 27.131 -1.439 2.074 1.00 0.00 C ATOM 249 C GLY A 22 28.577 -0.954 2.050 1.00 0.00 C ATOM 250 O GLY A 22 29.170 -0.799 0.981 1.00 0.00 O ATOM 0 H GLY A 22 25.945 -1.973 3.722 1.00 0.00 H new ATOM 0 HA2 GLY A 22 27.098 -2.503 1.841 1.00 0.00 H new ATOM 0 HA3 GLY A 22 26.559 -0.925 1.301 1.00 0.00 H new ATOM 254 N GLY A 23 29.141 -0.715 3.229 1.00 0.00 N ATOM 255 CA GLY A 23 30.519 -0.246 3.324 1.00 0.00 C ATOM 256 C GLY A 23 30.627 1.203 2.865 1.00 0.00 C ATOM 257 O GLY A 23 31.704 1.798 2.896 1.00 0.00 O ATOM 0 H GLY A 23 28.670 -0.837 4.126 1.00 0.00 H new ATOM 0 HA2 GLY A 23 30.868 -0.334 4.353 1.00 0.00 H new ATOM 0 HA3 GLY A 23 31.166 -0.876 2.713 1.00 0.00 H new ATOM 261 N GLY A 24 29.499 1.762 2.436 1.00 0.00 N ATOM 262 CA GLY A 24 29.469 3.141 1.967 1.00 0.00 C ATOM 263 C GLY A 24 29.804 4.111 3.093 1.00 0.00 C ATOM 264 O GLY A 24 30.440 5.141 2.868 1.00 0.00 O ATOM 0 H GLY A 24 28.599 1.283 2.404 1.00 0.00 H new ATOM 0 HA2 GLY A 24 30.181 3.266 1.151 1.00 0.00 H new ATOM 0 HA3 GLY A 24 28.482 3.371 1.567 1.00 0.00 H new ATOM 268 N ILE A 25 29.365 3.781 4.303 1.00 0.00 N ATOM 269 CA ILE A 25 29.616 4.635 5.455 1.00 0.00 C ATOM 270 C ILE A 25 31.109 4.823 5.683 1.00 0.00 C ATOM 271 O ILE A 25 31.607 5.947 5.723 1.00 0.00 O ATOM 272 CB ILE A 25 28.994 4.004 6.699 1.00 0.00 C ATOM 273 CG1 ILE A 25 29.506 4.716 7.950 1.00 0.00 C ATOM 274 CG2 ILE A 25 29.367 2.522 6.774 1.00 0.00 C ATOM 275 CD1 ILE A 25 29.491 6.229 7.728 1.00 0.00 C ATOM 0 H ILE A 25 28.837 2.933 4.509 1.00 0.00 H new ATOM 0 HA ILE A 25 29.169 5.610 5.262 1.00 0.00 H new ATOM 0 HB ILE A 25 27.910 4.102 6.640 1.00 0.00 H new ATOM 0 HG12 ILE A 25 28.883 4.459 8.807 1.00 0.00 H new ATOM 0 HG13 ILE A 25 30.518 4.383 8.181 1.00 0.00 H new ATOM 0 HG21 ILE A 25 28.920 2.079 7.664 1.00 0.00 H new ATOM 0 HG22 ILE A 25 28.996 2.008 5.887 1.00 0.00 H new ATOM 0 HG23 ILE A 25 30.451 2.422 6.825 1.00 0.00 H new ATOM 0 HD11 ILE A 25 29.857 6.732 8.623 1.00 0.00 H new ATOM 0 HD12 ILE A 25 30.133 6.479 6.883 1.00 0.00 H new ATOM 0 HD13 ILE A 25 28.472 6.556 7.519 1.00 0.00 H new ATOM 287 N PHE A 26 31.811 3.714 5.824 1.00 0.00 N ATOM 288 CA PHE A 26 33.254 3.761 6.044 1.00 0.00 C ATOM 289 C PHE A 26 33.954 4.418 4.859 1.00 0.00 C ATOM 290 O PHE A 26 34.836 5.259 5.033 1.00 0.00 O ATOM 291 CB PHE A 26 33.802 2.348 6.247 1.00 0.00 C ATOM 292 CG PHE A 26 35.289 2.417 6.502 1.00 0.00 C ATOM 293 CD1 PHE A 26 35.766 2.821 7.754 1.00 0.00 C ATOM 294 CD2 PHE A 26 36.190 2.075 5.487 1.00 0.00 C ATOM 295 CE1 PHE A 26 37.145 2.885 7.991 1.00 0.00 C ATOM 296 CE2 PHE A 26 37.568 2.139 5.723 1.00 0.00 C ATOM 297 CZ PHE A 26 38.045 2.544 6.976 1.00 0.00 C ATOM 0 H PHE A 26 31.415 2.775 5.791 1.00 0.00 H new ATOM 0 HA PHE A 26 33.446 4.353 6.939 1.00 0.00 H new ATOM 0 HB2 PHE A 26 33.300 1.869 7.087 1.00 0.00 H new ATOM 0 HB3 PHE A 26 33.601 1.738 5.366 1.00 0.00 H new ATOM 0 HD1 PHE A 26 35.071 3.083 8.538 1.00 0.00 H new ATOM 0 HD2 PHE A 26 35.822 1.762 4.521 1.00 0.00 H new ATOM 0 HE1 PHE A 26 37.513 3.197 8.957 1.00 0.00 H new ATOM 0 HE2 PHE A 26 38.263 1.876 4.939 1.00 0.00 H new ATOM 0 HZ PHE A 26 39.108 2.593 7.159 1.00 0.00 H new ATOM 307 N THR A 27 33.555 4.024 3.653 1.00 0.00 N ATOM 308 CA THR A 27 34.152 4.579 2.443 1.00 0.00 C ATOM 309 C THR A 27 33.929 6.084 2.383 1.00 0.00 C ATOM 310 O THR A 27 34.859 6.850 2.126 1.00 0.00 O ATOM 311 CB THR A 27 33.534 3.920 1.208 1.00 0.00 C ATOM 312 OG1 THR A 27 33.563 2.508 1.361 1.00 0.00 O ATOM 313 CG2 THR A 27 34.322 4.321 -0.040 1.00 0.00 C ATOM 0 H THR A 27 32.827 3.329 3.488 1.00 0.00 H new ATOM 0 HA THR A 27 35.224 4.381 2.462 1.00 0.00 H new ATOM 0 HB THR A 27 32.501 4.251 1.099 1.00 0.00 H new ATOM 0 HG1 THR A 27 32.669 2.187 1.602 1.00 0.00 H new ATOM 0 HG21 THR A 27 33.879 3.850 -0.917 1.00 0.00 H new ATOM 0 HG22 THR A 27 34.293 5.404 -0.156 1.00 0.00 H new ATOM 0 HG23 THR A 27 35.357 3.995 0.063 1.00 0.00 H new ATOM 321 N GLY A 28 32.694 6.506 2.628 1.00 0.00 N ATOM 322 CA GLY A 28 32.370 7.925 2.606 1.00 0.00 C ATOM 323 C GLY A 28 33.117 8.659 3.715 1.00 0.00 C ATOM 324 O GLY A 28 33.610 9.770 3.517 1.00 0.00 O ATOM 0 H GLY A 28 31.908 5.892 2.842 1.00 0.00 H new ATOM 0 HA2 GLY A 28 32.635 8.350 1.638 1.00 0.00 H new ATOM 0 HA3 GLY A 28 31.296 8.061 2.731 1.00 0.00 H new ATOM 328 N VAL A 29 33.198 8.025 4.882 1.00 0.00 N ATOM 329 CA VAL A 29 33.888 8.612 6.019 1.00 0.00 C ATOM 330 C VAL A 29 35.373 8.779 5.718 1.00 0.00 C ATOM 331 O VAL A 29 35.956 9.828 5.990 1.00 0.00 O ATOM 332 CB VAL A 29 33.699 7.714 7.243 1.00 0.00 C ATOM 333 CG1 VAL A 29 34.668 8.127 8.347 1.00 0.00 C ATOM 334 CG2 VAL A 29 32.266 7.853 7.758 1.00 0.00 C ATOM 0 H VAL A 29 32.794 7.106 5.061 1.00 0.00 H new ATOM 0 HA VAL A 29 33.468 9.597 6.220 1.00 0.00 H new ATOM 0 HB VAL A 29 33.894 6.680 6.959 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.527 7.483 9.215 1.00 0.00 H new ATOM 0 HG12 VAL A 29 35.692 8.031 7.987 1.00 0.00 H new ATOM 0 HG13 VAL A 29 34.478 9.163 8.629 1.00 0.00 H new ATOM 0 HG21 VAL A 29 32.129 7.214 8.630 1.00 0.00 H new ATOM 0 HG22 VAL A 29 32.078 8.890 8.035 1.00 0.00 H new ATOM 0 HG23 VAL A 29 31.568 7.554 6.976 1.00 0.00 H new HETATM 344 N DBU A 30 35.981 7.737 5.157 1.00 0.00 N HETATM 345 CA DBU A 30 37.354 7.777 4.837 1.00 0.00 C HETATM 346 CB DBU A 30 38.419 7.150 5.496 1.00 0.00 C HETATM 347 CG DBU A 30 38.272 6.282 6.722 1.00 0.00 C HETATM 348 C DBU A 30 37.596 8.628 3.615 1.00 0.00 C HETATM 349 O DBU A 30 38.615 9.306 3.489 1.00 0.00 O HETATM 0 HG3 DBU A 30 37.829 6.865 7.529 1.00 0.00 H new HETATM 0 HG2 DBU A 30 37.628 5.433 6.492 1.00 0.00 H new HETATM 0 HG1 DBU A 30 39.253 5.920 7.031 1.00 0.00 H new HETATM 0 HB DBU A 30 39.422 7.299 5.096 1.00 0.00 H new ATOM 355 N VAL A 31 36.641 8.589 2.693 1.00 0.00 N ATOM 356 CA VAL A 31 36.751 9.366 1.470 1.00 0.00 C ATOM 357 C VAL A 31 36.685 10.863 1.778 1.00 0.00 C ATOM 358 O VAL A 31 37.481 11.646 1.262 1.00 0.00 O ATOM 359 CB VAL A 31 35.626 8.974 0.508 1.00 0.00 C ATOM 360 CG1 VAL A 31 35.269 10.161 -0.387 1.00 0.00 C ATOM 361 CG2 VAL A 31 36.094 7.806 -0.364 1.00 0.00 C ATOM 0 H VAL A 31 35.790 8.032 2.770 1.00 0.00 H new ATOM 0 HA VAL A 31 37.713 9.154 1.003 1.00 0.00 H new ATOM 0 HB VAL A 31 34.747 8.680 1.082 1.00 0.00 H new ATOM 0 HG11 VAL A 31 34.468 9.875 -1.069 1.00 0.00 H new ATOM 0 HG12 VAL A 31 34.939 10.996 0.231 1.00 0.00 H new ATOM 0 HG13 VAL A 31 36.145 10.460 -0.962 1.00 0.00 H new ATOM 0 HG21 VAL A 31 35.297 7.523 -1.051 1.00 0.00 H new ATOM 0 HG22 VAL A 31 36.974 8.106 -0.933 1.00 0.00 H new ATOM 0 HG23 VAL A 31 36.345 6.956 0.271 1.00 0.00 H new ATOM 371 N VAL A 32 35.723 11.252 2.616 1.00 0.00 N ATOM 372 CA VAL A 32 35.554 12.653 2.977 1.00 0.00 C ATOM 373 C VAL A 32 36.778 13.181 3.714 1.00 0.00 C ATOM 374 O VAL A 32 37.294 14.250 3.391 1.00 0.00 O ATOM 375 CB VAL A 32 34.321 12.806 3.862 1.00 0.00 C ATOM 376 CG1 VAL A 32 34.293 14.214 4.447 1.00 0.00 C ATOM 377 CG2 VAL A 32 33.062 12.574 3.026 1.00 0.00 C ATOM 0 H VAL A 32 35.054 10.618 3.053 1.00 0.00 H new ATOM 0 HA VAL A 32 35.429 13.231 2.061 1.00 0.00 H new ATOM 0 HB VAL A 32 34.357 12.076 4.670 1.00 0.00 H new ATOM 0 HG11 VAL A 32 33.413 14.327 5.080 1.00 0.00 H new ATOM 0 HG12 VAL A 32 35.192 14.379 5.041 1.00 0.00 H new ATOM 0 HG13 VAL A 32 34.254 14.943 3.638 1.00 0.00 H new ATOM 0 HG21 VAL A 32 32.181 12.683 3.658 1.00 0.00 H new ATOM 0 HG22 VAL A 32 33.022 13.304 2.218 1.00 0.00 H new ATOM 0 HG23 VAL A 32 33.085 11.569 2.605 1.00 0.00 H new ATOM 387 N VAL A 33 37.240 12.426 4.704 1.00 0.00 N ATOM 388 CA VAL A 33 38.408 12.831 5.478 1.00 0.00 C ATOM 389 C VAL A 33 39.621 12.958 4.579 1.00 0.00 C ATOM 390 O VAL A 33 40.235 14.021 4.490 1.00 0.00 O ATOM 391 CB VAL A 33 38.695 11.793 6.561 1.00 0.00 C ATOM 392 CG1 VAL A 33 38.510 10.385 5.995 1.00 0.00 C ATOM 393 CG2 VAL A 33 40.138 11.942 7.033 1.00 0.00 C ATOM 0 H VAL A 33 36.828 11.537 4.988 1.00 0.00 H new ATOM 0 HA VAL A 33 38.200 13.798 5.937 1.00 0.00 H new ATOM 0 HB VAL A 33 38.007 11.948 7.392 1.00 0.00 H new ATOM 0 HG11 VAL A 33 38.716 9.650 6.773 1.00 0.00 H new ATOM 0 HG12 VAL A 33 37.485 10.265 5.646 1.00 0.00 H new ATOM 0 HG13 VAL A 33 39.197 10.234 5.162 1.00 0.00 H new ATOM 0 HG21 VAL A 33 40.346 11.202 7.806 1.00 0.00 H new ATOM 0 HG22 VAL A 33 40.814 11.788 6.192 1.00 0.00 H new ATOM 0 HG23 VAL A 33 40.287 12.943 7.439 1.00 0.00 H new HETATM 403 N DAL A 34 39.947 11.876 3.900 1.00 0.00 N HETATM 404 CA DAL A 34 41.081 11.888 2.990 1.00 0.00 C HETATM 405 CB DAL A 34 42.385 12.069 3.777 1.00 0.00 C HETATM 406 C DAL A 34 40.893 13.016 1.981 1.00 0.00 C HETATM 407 O DAL A 34 41.791 13.808 1.726 1.00 0.00 O HETATM 0 HB3 DAL A 34 42.353 13.013 4.322 1.00 0.00 H new HETATM 0 HB2 DAL A 34 42.501 11.246 4.483 1.00 0.00 H new HETATM 0 HA DAL A 34 41.140 10.939 2.457 1.00 0.00 H new ATOM 412 N LEU A 35 39.702 13.088 1.411 1.00 0.00 N ATOM 413 CA LEU A 35 39.398 14.121 0.441 1.00 0.00 C ATOM 414 C LEU A 35 39.775 15.493 0.997 1.00 0.00 C ATOM 415 O LEU A 35 39.848 16.472 0.255 1.00 0.00 O ATOM 416 CB LEU A 35 37.906 14.083 0.099 1.00 0.00 C ATOM 417 CG LEU A 35 37.619 15.039 -1.056 1.00 0.00 C ATOM 418 CD1 LEU A 35 38.419 14.592 -2.280 1.00 0.00 C ATOM 419 CD2 LEU A 35 36.123 15.006 -1.384 1.00 0.00 C ATOM 0 H LEU A 35 38.934 12.445 1.603 1.00 0.00 H new ATOM 0 HA LEU A 35 39.977 13.941 -0.465 1.00 0.00 H new ATOM 0 HB2 LEU A 35 37.611 13.070 -0.173 1.00 0.00 H new ATOM 0 HB3 LEU A 35 37.316 14.363 0.971 1.00 0.00 H new ATOM 0 HG LEU A 35 37.905 16.053 -0.778 1.00 0.00 H new ATOM 0 HD11 LEU A 35 38.221 15.269 -3.111 1.00 0.00 H new ATOM 0 HD12 LEU A 35 39.483 14.608 -2.045 1.00 0.00 H new ATOM 0 HD13 LEU A 35 38.124 13.580 -2.558 1.00 0.00 H new ATOM 0 HD21 LEU A 35 35.916 15.688 -2.209 1.00 0.00 H new ATOM 0 HD22 LEU A 35 35.835 13.994 -1.669 1.00 0.00 H new ATOM 0 HD23 LEU A 35 35.552 15.312 -0.508 1.00 0.00 H new ATOM 431 N LYS A 36 40.011 15.560 2.309 1.00 0.00 N ATOM 432 CA LYS A 36 40.377 16.825 2.942 1.00 0.00 C ATOM 433 C LYS A 36 41.878 16.902 3.223 1.00 0.00 C ATOM 434 O LYS A 36 42.537 17.878 2.865 1.00 0.00 O ATOM 435 CB LYS A 36 39.607 16.987 4.252 1.00 0.00 C ATOM 436 CG LYS A 36 38.111 17.079 3.951 1.00 0.00 C ATOM 437 CD LYS A 36 37.828 18.359 3.164 1.00 0.00 C ATOM 438 CE LYS A 36 36.330 18.455 2.869 1.00 0.00 C ATOM 439 NZ LYS A 36 36.049 19.718 2.131 1.00 0.00 N1+ ATOM 0 H LYS A 36 39.956 14.764 2.945 1.00 0.00 H new ATOM 0 HA LYS A 36 40.119 17.629 2.253 1.00 0.00 H new ATOM 0 HB2 LYS A 36 39.806 16.142 4.911 1.00 0.00 H new ATOM 0 HB3 LYS A 36 39.940 17.884 4.775 1.00 0.00 H new ATOM 0 HG2 LYS A 36 37.790 16.209 3.378 1.00 0.00 H new ATOM 0 HG3 LYS A 36 37.541 17.077 4.880 1.00 0.00 H new ATOM 0 HD2 LYS A 36 38.154 19.229 3.734 1.00 0.00 H new ATOM 0 HD3 LYS A 36 38.394 18.359 2.232 1.00 0.00 H new ATOM 0 HE2 LYS A 36 36.009 17.597 2.278 1.00 0.00 H new ATOM 0 HE3 LYS A 36 35.763 18.431 3.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 35.031 19.784 1.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 36.341 20.531 2.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 36.579 19.723 1.236 1.00 0.00 H new ATOM 453 N HIS A 37 42.411 15.879 3.884 1.00 0.00 N ATOM 454 CA HIS A 37 43.833 15.859 4.230 1.00 0.00 C ATOM 455 C HIS A 37 44.637 15.004 3.248 1.00 0.00 C ATOM 456 O HIS A 37 45.863 15.095 3.187 1.00 0.00 O ATOM 457 CB HIS A 37 44.005 15.311 5.649 1.00 0.00 C ATOM 458 CG HIS A 37 43.262 16.191 6.620 1.00 0.00 C ATOM 459 ND1 HIS A 37 43.832 17.327 7.173 1.00 0.00 N ATOM 460 CD2 HIS A 37 41.994 16.114 7.143 1.00 0.00 C ATOM 461 CE1 HIS A 37 42.918 17.884 7.989 1.00 0.00 C ATOM 462 NE2 HIS A 37 41.780 17.184 8.008 1.00 0.00 N ATOM 0 H HIS A 37 41.887 15.059 4.190 1.00 0.00 H new ATOM 0 HA HIS A 37 44.210 16.880 4.175 1.00 0.00 H new ATOM 0 HB2 HIS A 37 43.627 14.290 5.704 1.00 0.00 H new ATOM 0 HB3 HIS A 37 45.063 15.274 5.911 1.00 0.00 H new ATOM 0 HD2 HIS A 37 41.273 15.342 6.918 1.00 0.00 H new ATOM 0 HE1 HIS A 37 43.084 18.786 8.559 1.00 0.00 H new ATOM 0 HE2 HIS A 37 40.935 17.389 8.542 1.00 0.00 H new ATOM 470 N CYS A 38 43.937 14.174 2.491 1.00 0.00 N ATOM 471 CA CYS A 38 44.578 13.299 1.523 1.00 0.00 C ATOM 472 C CYS A 38 44.673 13.981 0.162 1.00 0.00 C ATOM 473 O CYS A 38 45.515 14.852 0.014 1.00 0.00 O ATOM 474 CB CYS A 38 43.780 11.999 1.395 1.00 0.00 C ATOM 475 SG CYS A 38 43.738 11.141 2.993 1.00 0.00 S ATOM 476 OXT CYS A 38 43.900 13.624 -0.711 1.00 0.00 O ATOM 0 H CYS A 38 42.921 14.088 2.529 1.00 0.00 H new ATOM 0 HA CYS A 38 45.587 13.075 1.871 1.00 0.00 H new ATOM 0 HB2 CYS A 38 42.765 12.216 1.062 1.00 0.00 H new ATOM 0 HB3 CYS A 38 44.233 11.357 0.639 1.00 0.00 H new TER 481 CYS A 38