USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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 Set 1.1: A 16 HIS : no HD1:sc= -3.73! C(o=-7.8!,f=-16!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ 147:sc= -4.03! (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -138:sc= 0.00913 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 149:sc= 1.22 (180deg=0.0489) USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= -2.17 (180deg=-2.27) USER MOD Single : A 19 SER OG : rot 180:sc= -0.786 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -3.2! K(o=-3.2!,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.919 8.075 -1.975 1.00 0.00 N ATOM 2 CA GLY A 1 -14.399 8.484 -3.311 1.00 0.00 C ATOM 3 C GLY A 1 -12.874 8.486 -3.286 1.00 0.00 C ATOM 4 O GLY A 1 -12.251 7.590 -2.717 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.719 7.422 -2.099 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.164 7.601 -1.439 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.237 8.917 -1.454 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.760 7.799 -4.078 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.770 9.476 -3.569 1.00 0.00 H new ATOM 10 N VAL A 2 -12.279 9.499 -3.907 1.00 0.00 N ATOM 11 CA VAL A 2 -10.825 9.609 -3.950 1.00 0.00 C ATOM 12 C VAL A 2 -10.237 9.488 -2.548 1.00 0.00 C ATOM 13 O VAL A 2 -9.162 8.918 -2.362 1.00 0.00 O ATOM 14 CB VAL A 2 -10.419 10.950 -4.563 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.728 10.943 -6.060 1.00 0.00 C ATOM 16 CG2 VAL A 2 -11.203 12.079 -3.887 1.00 0.00 C ATOM 0 H VAL A 2 -12.777 10.251 -4.384 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.437 8.798 -4.566 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.351 11.107 -4.413 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.438 11.899 -6.496 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.171 10.140 -6.543 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.796 10.784 -6.210 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.914 13.035 -4.324 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.271 11.920 -4.036 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.983 12.086 -2.819 1.00 0.00 H new ATOM 26 N VAL A 3 -10.948 10.031 -1.565 1.00 0.00 N ATOM 27 CA VAL A 3 -10.486 9.980 -0.184 1.00 0.00 C ATOM 28 C VAL A 3 -10.407 8.537 0.305 1.00 0.00 C ATOM 29 O VAL A 3 -9.456 8.153 0.981 1.00 0.00 O ATOM 30 CB VAL A 3 -11.436 10.774 0.714 1.00 0.00 C ATOM 31 CG1 VAL A 3 -10.813 10.933 2.102 1.00 0.00 C ATOM 32 CG2 VAL A 3 -11.678 12.156 0.103 1.00 0.00 C ATOM 0 H VAL A 3 -11.840 10.508 -1.698 1.00 0.00 H new ATOM 0 HA VAL A 3 -9.490 10.420 -0.139 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.384 10.243 0.800 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.490 11.499 2.742 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.639 9.949 2.538 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -9.865 11.465 2.017 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -12.355 12.723 0.742 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -10.730 12.687 0.017 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -12.122 12.044 -0.886 1.00 0.00 H new ATOM 42 N ASP A 4 -11.412 7.743 -0.038 1.00 0.00 N ATOM 43 CA ASP A 4 -11.439 6.345 0.376 1.00 0.00 C ATOM 44 C ASP A 4 -10.356 5.548 -0.346 1.00 0.00 C ATOM 45 O ASP A 4 -9.834 4.568 0.185 1.00 0.00 O ATOM 46 CB ASP A 4 -12.811 5.738 0.072 1.00 0.00 C ATOM 47 CG ASP A 4 -12.845 4.280 0.517 1.00 0.00 C ATOM 48 OD1 ASP A 4 -12.675 4.039 1.701 1.00 0.00 O ATOM 49 OD2 ASP A 4 -13.038 3.427 -0.333 1.00 0.00 O ATOM 0 H ASP A 4 -12.213 8.038 -0.597 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.250 6.300 1.449 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.590 6.302 0.586 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.020 5.806 -0.996 1.00 0.00 H new ATOM 54 N ILE A 5 -10.035 5.967 -1.565 1.00 0.00 N ATOM 55 CA ILE A 5 -9.028 5.283 -2.362 1.00 0.00 C ATOM 56 C ILE A 5 -7.615 5.628 -1.900 1.00 0.00 C ATOM 57 O ILE A 5 -6.703 4.808 -2.004 1.00 0.00 O ATOM 58 CB ILE A 5 -9.187 5.661 -3.833 1.00 0.00 C ATOM 59 CG1 ILE A 5 -10.565 5.212 -4.328 1.00 0.00 C ATOM 60 CG2 ILE A 5 -8.100 4.969 -4.658 1.00 0.00 C ATOM 61 CD1 ILE A 5 -10.834 5.811 -5.711 1.00 0.00 C ATOM 0 H ILE A 5 -10.458 6.776 -2.021 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.175 4.211 -2.234 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.094 6.741 -3.943 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.608 4.124 -4.377 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.336 5.530 -3.626 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.213 5.239 -5.708 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.119 5.286 -4.306 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.193 3.888 -4.549 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.815 5.490 -6.062 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.809 6.899 -5.647 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.070 5.471 -6.410 1.00 0.00 H new ATOM 73 N LEU A 6 -7.437 6.844 -1.405 1.00 0.00 N ATOM 74 CA LEU A 6 -6.128 7.283 -0.947 1.00 0.00 C ATOM 75 C LEU A 6 -5.571 6.317 0.096 1.00 0.00 C ATOM 76 O LEU A 6 -4.358 6.211 0.274 1.00 0.00 O ATOM 77 CB LEU A 6 -6.233 8.706 -0.375 1.00 0.00 C ATOM 78 CG LEU A 6 -6.521 8.662 1.136 1.00 0.00 C ATOM 79 CD1 LEU A 6 -5.225 8.377 1.921 1.00 0.00 C ATOM 80 CD2 LEU A 6 -7.110 10.010 1.588 1.00 0.00 C ATOM 0 H LEU A 6 -8.177 7.540 -1.311 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.439 7.293 -1.792 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.305 9.247 -0.558 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.026 9.252 -0.886 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.236 7.864 1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.445 8.349 2.988 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.815 7.416 1.610 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.498 9.164 1.721 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.314 9.978 2.658 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.397 10.807 1.378 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.037 10.201 1.048 1.00 0.00 H new ATOM 92 N LYS A 7 -6.466 5.608 0.776 1.00 0.00 N ATOM 93 CA LYS A 7 -6.042 4.643 1.795 1.00 0.00 C ATOM 94 C LYS A 7 -5.563 3.357 1.124 1.00 0.00 C ATOM 95 O LYS A 7 -4.699 2.656 1.650 1.00 0.00 O ATOM 96 CB LYS A 7 -7.186 4.363 2.809 1.00 0.00 C ATOM 97 CG LYS A 7 -7.425 2.853 2.982 1.00 0.00 C ATOM 98 CD LYS A 7 -8.155 2.293 1.751 1.00 0.00 C ATOM 99 CE LYS A 7 -9.574 1.865 2.137 1.00 0.00 C ATOM 100 NZ LYS A 7 -10.338 3.054 2.613 1.00 0.00 N ATOM 0 H LYS A 7 -7.475 5.678 0.646 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.211 5.068 2.358 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.936 4.806 3.773 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.103 4.841 2.466 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.473 2.339 3.116 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.015 2.670 3.880 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.194 3.048 0.966 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.606 1.442 1.348 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -10.076 1.416 1.280 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.537 1.106 2.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.345 2.935 2.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.228 3.148 3.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.975 3.910 2.147 1.00 0.00 H new ATOM 114 N GLY A 8 -6.124 3.055 -0.043 1.00 0.00 N ATOM 115 CA GLY A 8 -5.741 1.854 -0.777 1.00 0.00 C ATOM 116 C GLY A 8 -4.260 1.885 -1.137 1.00 0.00 C ATOM 117 O GLY A 8 -3.603 0.845 -1.188 1.00 0.00 O ATOM 0 H GLY A 8 -6.840 3.621 -0.498 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.954 0.971 -0.174 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.338 1.772 -1.685 1.00 0.00 H new ATOM 121 N ALA A 9 -3.742 3.083 -1.385 1.00 0.00 N ATOM 122 CA ALA A 9 -2.337 3.237 -1.741 1.00 0.00 C ATOM 123 C ALA A 9 -1.438 2.765 -0.604 1.00 0.00 C ATOM 124 O ALA A 9 -0.548 1.938 -0.805 1.00 0.00 O ATOM 125 CB ALA A 9 -2.038 4.704 -2.055 1.00 0.00 C ATOM 0 H ALA A 9 -4.269 3.955 -1.347 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.136 2.627 -2.622 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.986 4.812 -2.320 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.658 5.031 -2.889 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.256 5.315 -1.179 1.00 0.00 H new ATOM 131 N ALA A 10 -1.674 3.295 0.592 1.00 0.00 N ATOM 132 CA ALA A 10 -0.876 2.920 1.753 1.00 0.00 C ATOM 133 C ALA A 10 -0.864 1.406 1.929 1.00 0.00 C ATOM 134 O ALA A 10 0.172 0.814 2.230 1.00 0.00 O ATOM 135 CB ALA A 10 -1.442 3.579 3.012 1.00 0.00 C ATOM 0 H ALA A 10 -2.405 3.980 0.782 1.00 0.00 H new ATOM 0 HA ALA A 10 0.146 3.263 1.593 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.840 3.293 3.874 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.420 4.663 2.897 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.471 3.251 3.163 1.00 0.00 H new ATOM 141 N LYS A 11 -2.023 0.784 1.739 1.00 0.00 N ATOM 142 CA LYS A 11 -2.137 -0.657 1.875 1.00 0.00 C ATOM 143 C LYS A 11 -1.256 -1.360 0.849 1.00 0.00 C ATOM 144 O LYS A 11 -0.705 -2.429 1.112 1.00 0.00 O ATOM 145 CB LYS A 11 -3.599 -1.065 1.679 1.00 0.00 C ATOM 146 CG LYS A 11 -4.321 -1.074 3.032 1.00 0.00 C ATOM 147 CD LYS A 11 -5.791 -1.476 2.838 1.00 0.00 C ATOM 148 CE LYS A 11 -5.956 -2.981 3.080 1.00 0.00 C ATOM 149 NZ LYS A 11 -4.817 -3.716 2.460 1.00 0.00 N ATOM 0 H LYS A 11 -2.892 1.257 1.491 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.805 -0.951 2.870 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.092 -0.371 0.998 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.652 -2.053 1.221 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.831 -1.772 3.711 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.262 -0.087 3.492 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.424 -0.916 3.527 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.116 -1.223 1.829 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.994 -3.185 4.150 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.899 -3.326 2.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.957 -4.739 2.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.769 -3.491 1.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.929 -3.431 2.920 1.00 0.00 H new ATOM 163 N ASP A 12 -1.135 -0.750 -0.319 1.00 0.00 N ATOM 164 CA ASP A 12 -0.324 -1.315 -1.390 1.00 0.00 C ATOM 165 C ASP A 12 1.157 -1.269 -1.027 1.00 0.00 C ATOM 166 O ASP A 12 1.880 -2.249 -1.208 1.00 0.00 O ATOM 167 CB ASP A 12 -0.556 -0.539 -2.689 1.00 0.00 C ATOM 168 CG ASP A 12 0.147 -1.238 -3.848 1.00 0.00 C ATOM 169 OD1 ASP A 12 0.033 -2.449 -3.939 1.00 0.00 O ATOM 170 OD2 ASP A 12 0.788 -0.552 -4.626 1.00 0.00 O ATOM 0 H ASP A 12 -1.586 0.135 -0.551 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.619 -2.355 -1.530 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.624 -0.465 -2.892 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.180 0.479 -2.586 1.00 0.00 H new ATOM 175 N ILE A 13 1.603 -0.126 -0.514 1.00 0.00 N ATOM 176 CA ILE A 13 3.002 0.030 -0.131 1.00 0.00 C ATOM 177 C ILE A 13 3.405 -1.047 0.871 1.00 0.00 C ATOM 178 O ILE A 13 4.457 -1.672 0.736 1.00 0.00 O ATOM 179 CB ILE A 13 3.227 1.413 0.483 1.00 0.00 C ATOM 180 CG1 ILE A 13 2.798 2.489 -0.518 1.00 0.00 C ATOM 181 CG2 ILE A 13 4.710 1.590 0.816 1.00 0.00 C ATOM 182 CD1 ILE A 13 2.885 3.867 0.141 1.00 0.00 C ATOM 0 H ILE A 13 1.023 0.698 -0.355 1.00 0.00 H new ATOM 0 HA ILE A 13 3.617 -0.072 -1.025 1.00 0.00 H new ATOM 0 HB ILE A 13 2.637 1.506 1.395 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.438 2.455 -1.400 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.779 2.300 -0.856 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.870 2.576 1.253 1.00 0.00 H new ATOM 0 HG22 ILE A 13 5.017 0.823 1.527 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.301 1.497 -0.095 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.579 4.632 -0.573 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.227 3.897 1.009 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.911 4.055 0.457 1.00 0.00 H new ATOM 194 N ALA A 14 2.561 -1.261 1.876 1.00 0.00 N ATOM 195 CA ALA A 14 2.840 -2.266 2.894 1.00 0.00 C ATOM 196 C ALA A 14 2.990 -3.644 2.259 1.00 0.00 C ATOM 197 O ALA A 14 3.704 -4.502 2.778 1.00 0.00 O ATOM 198 CB ALA A 14 1.708 -2.294 3.922 1.00 0.00 C ATOM 0 H ALA A 14 1.685 -0.756 2.006 1.00 0.00 H new ATOM 0 HA ALA A 14 3.775 -2.005 3.391 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.923 -3.047 4.680 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.623 -1.316 4.396 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.770 -2.538 3.424 1.00 0.00 H new ATOM 204 N GLY A 15 2.312 -3.850 1.134 1.00 0.00 N ATOM 205 CA GLY A 15 2.377 -5.129 0.438 1.00 0.00 C ATOM 206 C GLY A 15 3.671 -5.255 -0.356 1.00 0.00 C ATOM 207 O GLY A 15 4.329 -6.296 -0.327 1.00 0.00 O ATOM 0 H GLY A 15 1.716 -3.153 0.688 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.308 -5.943 1.159 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.524 -5.225 -0.233 1.00 0.00 H new ATOM 211 N HIS A 16 4.032 -4.191 -1.066 1.00 0.00 N ATOM 212 CA HIS A 16 5.249 -4.197 -1.864 1.00 0.00 C ATOM 213 C HIS A 16 6.479 -4.171 -0.962 1.00 0.00 C ATOM 214 O HIS A 16 7.425 -4.932 -1.165 1.00 0.00 O ATOM 215 CB HIS A 16 5.263 -2.987 -2.795 1.00 0.00 C ATOM 216 CG HIS A 16 6.050 -3.303 -4.041 1.00 0.00 C ATOM 217 ND1 HIS A 16 6.014 -4.551 -4.643 1.00 0.00 N ATOM 218 CD2 HIS A 16 6.893 -2.540 -4.811 1.00 0.00 C ATOM 219 CE1 HIS A 16 6.813 -4.503 -5.725 1.00 0.00 C ATOM 220 NE2 HIS A 16 7.372 -3.300 -5.873 1.00 0.00 N ATOM 0 H HIS A 16 3.502 -3.320 -1.104 1.00 0.00 H new ATOM 0 HA HIS A 16 5.272 -5.110 -2.459 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.243 -2.710 -3.060 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.703 -2.130 -2.285 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.146 -1.507 -4.621 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.981 -5.336 -6.392 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.013 -3.002 -6.608 1.00 0.00 H new ATOM 228 N LEU A 17 6.458 -3.293 0.036 1.00 0.00 N ATOM 229 CA LEU A 17 7.578 -3.183 0.961 1.00 0.00 C ATOM 230 C LEU A 17 7.929 -4.556 1.524 1.00 0.00 C ATOM 231 O LEU A 17 9.102 -4.906 1.649 1.00 0.00 O ATOM 232 CB LEU A 17 7.222 -2.229 2.098 1.00 0.00 C ATOM 233 CG LEU A 17 8.329 -2.231 3.160 1.00 0.00 C ATOM 234 CD1 LEU A 17 9.679 -1.917 2.507 1.00 0.00 C ATOM 235 CD2 LEU A 17 8.015 -1.168 4.215 1.00 0.00 C ATOM 0 H LEU A 17 5.686 -2.654 0.223 1.00 0.00 H new ATOM 0 HA LEU A 17 8.442 -2.790 0.425 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.086 -1.221 1.707 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.275 -2.527 2.549 1.00 0.00 H new ATOM 0 HG LEU A 17 8.379 -3.214 3.628 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.460 -1.920 3.267 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.903 -2.672 1.753 1.00 0.00 H new ATOM 0 HD13 LEU A 17 9.635 -0.935 2.035 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.799 -1.165 4.973 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.965 -0.188 3.740 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.057 -1.393 4.684 1.00 0.00 H new ATOM 247 N ALA A 18 6.902 -5.333 1.851 1.00 0.00 N ATOM 248 CA ALA A 18 7.112 -6.669 2.389 1.00 0.00 C ATOM 249 C ALA A 18 7.793 -7.552 1.350 1.00 0.00 C ATOM 250 O ALA A 18 8.563 -8.450 1.692 1.00 0.00 O ATOM 251 CB ALA A 18 5.770 -7.289 2.789 1.00 0.00 C ATOM 0 H ALA A 18 5.923 -5.062 1.753 1.00 0.00 H new ATOM 0 HA ALA A 18 7.751 -6.595 3.269 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.936 -8.289 3.191 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.294 -6.668 3.548 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.123 -7.353 1.914 1.00 0.00 H new ATOM 257 N SER A 19 7.504 -7.289 0.079 1.00 0.00 N ATOM 258 CA SER A 19 8.094 -8.063 -1.006 1.00 0.00 C ATOM 259 C SER A 19 9.615 -7.950 -0.978 1.00 0.00 C ATOM 260 O SER A 19 10.321 -8.959 -1.003 1.00 0.00 O ATOM 261 CB SER A 19 7.561 -7.565 -2.354 1.00 0.00 C ATOM 262 OG SER A 19 8.574 -6.821 -3.019 1.00 0.00 O ATOM 0 H SER A 19 6.869 -6.550 -0.223 1.00 0.00 H new ATOM 0 HA SER A 19 7.819 -9.109 -0.875 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.252 -8.410 -2.970 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.679 -6.943 -2.201 1.00 0.00 H new ATOM 0 HG SER A 19 8.234 -6.504 -3.882 1.00 0.00 H new ATOM 268 N LYS A 20 10.114 -6.719 -0.926 1.00 0.00 N ATOM 269 CA LYS A 20 11.549 -6.489 -0.894 1.00 0.00 C ATOM 270 C LYS A 20 12.205 -7.355 0.176 1.00 0.00 C ATOM 271 O LYS A 20 13.305 -7.873 -0.017 1.00 0.00 O ATOM 272 CB LYS A 20 11.821 -5.008 -0.608 1.00 0.00 C ATOM 273 CG LYS A 20 10.657 -4.159 -1.125 1.00 0.00 C ATOM 274 CD LYS A 20 10.719 -4.109 -2.646 1.00 0.00 C ATOM 275 CE LYS A 20 9.364 -3.677 -3.209 1.00 0.00 C ATOM 276 NZ LYS A 20 9.512 -3.335 -4.651 1.00 0.00 N ATOM 0 H LYS A 20 9.547 -5.871 -0.905 1.00 0.00 H new ATOM 0 HA LYS A 20 11.973 -6.757 -1.862 1.00 0.00 H new ATOM 0 HB2 LYS A 20 11.949 -4.852 0.463 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.750 -4.700 -1.088 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.707 -4.584 -0.800 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.713 -3.152 -0.712 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.494 -3.411 -2.964 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.991 -5.088 -3.040 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.635 -4.478 -3.087 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.986 -2.816 -2.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.638 -3.582 -5.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.693 -2.316 -4.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.309 -3.868 -5.054 1.00 0.00 H new ATOM 290 N VAL A 21 11.522 -7.511 1.305 1.00 0.00 N ATOM 291 CA VAL A 21 12.045 -8.318 2.396 1.00 0.00 C ATOM 292 C VAL A 21 12.073 -9.791 2.005 1.00 0.00 C ATOM 293 O VAL A 21 12.965 -10.537 2.411 1.00 0.00 O ATOM 294 CB VAL A 21 11.180 -8.136 3.643 1.00 0.00 C ATOM 295 CG1 VAL A 21 11.755 -8.967 4.791 1.00 0.00 C ATOM 296 CG2 VAL A 21 11.167 -6.658 4.043 1.00 0.00 C ATOM 0 H VAL A 21 10.610 -7.091 1.486 1.00 0.00 H new ATOM 0 HA VAL A 21 13.062 -7.990 2.610 1.00 0.00 H new ATOM 0 HB VAL A 21 10.163 -8.466 3.429 1.00 0.00 H new ATOM 0 HG11 VAL A 21 11.137 -8.836 5.680 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.766 -10.020 4.508 1.00 0.00 H new ATOM 0 HG13 VAL A 21 12.772 -8.638 5.004 1.00 0.00 H new ATOM 0 HG21 VAL A 21 10.550 -6.527 4.932 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.184 -6.330 4.255 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.757 -6.064 3.226 1.00 0.00 H new ATOM 306 N MET A 22 11.086 -10.205 1.218 1.00 0.00 N ATOM 307 CA MET A 22 10.999 -11.591 0.778 1.00 0.00 C ATOM 308 C MET A 22 12.083 -11.905 -0.247 1.00 0.00 C ATOM 309 O MET A 22 12.650 -12.998 -0.250 1.00 0.00 O ATOM 310 CB MET A 22 9.622 -11.857 0.162 1.00 0.00 C ATOM 311 CG MET A 22 8.544 -11.737 1.242 1.00 0.00 C ATOM 312 SD MET A 22 6.926 -11.529 0.455 1.00 0.00 S ATOM 313 CE MET A 22 5.985 -12.598 1.571 1.00 0.00 C ATOM 0 H MET A 22 10.338 -9.603 0.873 1.00 0.00 H new ATOM 0 HA MET A 22 11.143 -12.234 1.646 1.00 0.00 H new ATOM 0 HB2 MET A 22 9.428 -11.145 -0.640 1.00 0.00 H new ATOM 0 HB3 MET A 22 9.597 -12.852 -0.282 1.00 0.00 H new ATOM 0 HG2 MET A 22 8.543 -12.627 1.871 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.757 -10.888 1.891 1.00 0.00 H new ATOM 0 HE1 MET A 22 4.940 -12.615 1.263 1.00 0.00 H new ATOM 0 HE2 MET A 22 6.391 -13.609 1.535 1.00 0.00 H new ATOM 0 HE3 MET A 22 6.057 -12.215 2.589 1.00 0.00 H new ATOM 323 N ASN A 23 12.367 -10.940 -1.119 1.00 0.00 N ATOM 324 CA ASN A 23 13.386 -11.126 -2.148 1.00 0.00 C ATOM 325 C ASN A 23 14.588 -11.883 -1.587 1.00 0.00 C ATOM 326 O ASN A 23 15.293 -12.570 -2.327 1.00 0.00 O ATOM 327 CB ASN A 23 13.842 -9.768 -2.683 1.00 0.00 C ATOM 328 CG ASN A 23 12.763 -9.170 -3.581 1.00 0.00 C ATOM 329 OD1 ASN A 23 13.076 -8.506 -4.569 1.00 0.00 O ATOM 330 ND2 ASN A 23 11.505 -9.367 -3.296 1.00 0.00 N ATOM 0 H ASN A 23 11.910 -10.028 -1.134 1.00 0.00 H new ATOM 0 HA ASN A 23 12.951 -11.710 -2.959 1.00 0.00 H new ATOM 0 HB2 ASN A 23 14.051 -9.093 -1.853 1.00 0.00 H new ATOM 0 HB3 ASN A 23 14.770 -9.882 -3.243 1.00 0.00 H new ATOM 0 HD21 ASN A 23 10.779 -8.970 -3.892 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.248 -9.918 -2.477 1.00 0.00 H new HETATM 337 N NH2 A 24 14.864 -11.797 -0.315 1.00 0.00 N TER 340 NH2 A 24