USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 253 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 Set 1.1: A 15 GLN : amide:sc= -1.36 K(o=-1.4,f=-2.6) USER MOD Set 1.2: A 19 MET CE :methyl 135:sc= -0.0146 (180deg=-0.381) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.008) USER MOD Single : A 1 HIS N :NH3+ 138:sc= 0.0253 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -164:sc=-0.00693 (180deg=-0.267) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -169:sc=-0.00554 (180deg=-0.129) USER MOD Single : A 23 THR OG1 : rot -88:sc= 0.909 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -12.180 6.205 5.396 1.00 5.53 N ATOM 2 CA HIS A 1 -12.983 5.678 4.248 1.00 4.99 C ATOM 3 C HIS A 1 -14.089 4.765 4.790 1.00 4.12 C ATOM 4 O HIS A 1 -13.829 3.973 5.673 1.00 4.17 O ATOM 5 CB HIS A 1 -12.107 4.847 3.281 1.00 5.51 C ATOM 6 CG HIS A 1 -11.134 5.719 2.469 1.00 6.27 C ATOM 7 ND1 HIS A 1 -11.488 6.651 1.605 1.00 6.69 N ATOM 8 CD2 HIS A 1 -9.741 5.712 2.459 1.00 7.01 C ATOM 9 CE1 HIS A 1 -10.439 7.211 1.069 1.00 7.57 C ATOM 10 NE2 HIS A 1 -9.392 6.638 1.591 1.00 7.76 N ATOM 0 H1 HIS A 1 -11.169 6.182 5.152 1.00 5.53 H new ATOM 0 H2 HIS A 1 -12.465 7.184 5.599 1.00 5.53 H new ATOM 0 H3 HIS A 1 -12.347 5.615 6.236 1.00 5.53 H new ATOM 0 HA HIS A 1 -13.399 6.529 3.708 1.00 4.99 H new ATOM 0 HB2 HIS A 1 -11.540 4.111 3.851 1.00 5.51 H new ATOM 0 HB3 HIS A 1 -12.751 4.294 2.597 1.00 5.51 H new ATOM 0 HD2 HIS A 1 -9.086 5.080 3.041 1.00 7.01 H new ATOM 0 HE1 HIS A 1 -10.439 8.000 0.332 1.00 7.57 H new ATOM 0 HE2 HIS A 1 -8.428 6.876 1.358 1.00 7.76 H new ATOM 21 N VAL A 2 -15.274 4.908 4.245 1.00 3.82 N ATOM 22 CA VAL A 2 -16.407 4.058 4.712 1.00 3.44 C ATOM 23 C VAL A 2 -16.201 2.636 4.186 1.00 2.76 C ATOM 24 O VAL A 2 -16.561 1.675 4.840 1.00 3.10 O ATOM 25 CB VAL A 2 -17.753 4.657 4.189 1.00 4.15 C ATOM 26 CG1 VAL A 2 -17.805 4.720 2.648 1.00 4.74 C ATOM 27 CG2 VAL A 2 -18.936 3.811 4.709 1.00 4.86 C ATOM 0 H VAL A 2 -15.501 5.571 3.504 1.00 3.82 H new ATOM 0 HA VAL A 2 -16.444 4.032 5.801 1.00 3.44 H new ATOM 0 HB VAL A 2 -17.823 5.678 4.564 1.00 4.15 H new ATOM 0 HG11 VAL A 2 -18.759 5.143 2.333 1.00 4.74 H new ATOM 0 HG12 VAL A 2 -16.992 5.346 2.282 1.00 4.74 H new ATOM 0 HG13 VAL A 2 -17.701 3.715 2.239 1.00 4.74 H new ATOM 0 HG21 VAL A 2 -19.873 4.231 4.343 1.00 4.86 H new ATOM 0 HG22 VAL A 2 -18.834 2.786 4.353 1.00 4.86 H new ATOM 0 HG23 VAL A 2 -18.937 3.818 5.799 1.00 4.86 H new ATOM 37 N ASP A 3 -15.618 2.564 3.018 1.00 2.27 N ATOM 38 CA ASP A 3 -15.354 1.248 2.385 1.00 1.90 C ATOM 39 C ASP A 3 -14.041 0.701 2.952 1.00 1.72 C ATOM 40 O ASP A 3 -13.066 1.431 3.056 1.00 2.29 O ATOM 41 CB ASP A 3 -15.247 1.448 0.861 1.00 2.10 C ATOM 42 CG ASP A 3 -15.395 0.130 0.084 1.00 2.84 C ATOM 43 OD1 ASP A 3 -15.243 0.224 -1.122 1.00 3.54 O ATOM 44 OD2 ASP A 3 -15.652 -0.886 0.715 1.00 3.23 O ATOM 0 H ASP A 3 -15.312 3.371 2.474 1.00 2.27 H new ATOM 0 HA ASP A 3 -16.157 0.541 2.591 1.00 1.90 H new ATOM 0 HB2 ASP A 3 -16.017 2.147 0.534 1.00 2.10 H new ATOM 0 HB3 ASP A 3 -14.284 1.900 0.624 1.00 2.10 H new ATOM 49 N LYS A 4 -14.056 -0.562 3.292 1.00 1.46 N ATOM 50 CA LYS A 4 -12.835 -1.191 3.858 1.00 1.44 C ATOM 51 C LYS A 4 -12.353 -2.319 2.962 1.00 1.36 C ATOM 52 O LYS A 4 -13.127 -3.020 2.338 1.00 2.00 O ATOM 53 CB LYS A 4 -13.132 -1.725 5.290 1.00 1.72 C ATOM 54 CG LYS A 4 -14.390 -2.608 5.362 1.00 2.36 C ATOM 55 CD LYS A 4 -14.522 -3.178 6.797 1.00 2.90 C ATOM 56 CE LYS A 4 -15.843 -3.944 6.948 1.00 3.64 C ATOM 57 NZ LYS A 4 -17.009 -3.011 6.861 1.00 4.33 N ATOM 0 H LYS A 4 -14.862 -1.181 3.201 1.00 1.46 H new ATOM 0 HA LYS A 4 -12.047 -0.440 3.916 1.00 1.44 H new ATOM 0 HB2 LYS A 4 -12.274 -2.298 5.642 1.00 1.72 H new ATOM 0 HB3 LYS A 4 -13.251 -0.880 5.968 1.00 1.72 H new ATOM 0 HG2 LYS A 4 -15.275 -2.025 5.105 1.00 2.36 H new ATOM 0 HG3 LYS A 4 -14.322 -3.420 4.638 1.00 2.36 H new ATOM 0 HD2 LYS A 4 -13.683 -3.841 7.011 1.00 2.90 H new ATOM 0 HD3 LYS A 4 -14.480 -2.366 7.523 1.00 2.90 H new ATOM 0 HE2 LYS A 4 -15.920 -4.703 6.170 1.00 3.64 H new ATOM 0 HE3 LYS A 4 -15.859 -4.466 7.905 1.00 3.64 H new ATOM 0 HZ1 LYS A 4 -17.860 -3.483 7.228 1.00 4.33 H new ATOM 0 HZ2 LYS A 4 -16.815 -2.159 7.425 1.00 4.33 H new ATOM 0 HZ3 LYS A 4 -17.164 -2.741 5.869 1.00 4.33 H new ATOM 71 N LYS A 5 -11.052 -2.432 2.944 1.00 1.08 N ATOM 72 CA LYS A 5 -10.321 -3.450 2.147 1.00 0.94 C ATOM 73 C LYS A 5 -10.480 -3.257 0.634 1.00 0.79 C ATOM 74 O LYS A 5 -10.448 -4.202 -0.131 1.00 0.89 O ATOM 75 CB LYS A 5 -10.787 -4.877 2.535 1.00 1.10 C ATOM 76 CG LYS A 5 -10.322 -5.210 3.966 1.00 1.34 C ATOM 77 CD LYS A 5 -10.143 -6.732 4.135 1.00 1.57 C ATOM 78 CE LYS A 5 -8.989 -7.229 3.223 1.00 1.64 C ATOM 79 NZ LYS A 5 -8.717 -8.674 3.470 1.00 2.56 N ATOM 0 H LYS A 5 -10.437 -1.822 3.482 1.00 1.08 H new ATOM 0 HA LYS A 5 -9.265 -3.321 2.382 1.00 0.94 H new ATOM 0 HB2 LYS A 5 -11.873 -4.944 2.471 1.00 1.10 H new ATOM 0 HB3 LYS A 5 -10.381 -5.605 1.833 1.00 1.10 H new ATOM 0 HG2 LYS A 5 -9.381 -4.702 4.177 1.00 1.34 H new ATOM 0 HG3 LYS A 5 -11.052 -4.841 4.687 1.00 1.34 H new ATOM 0 HD2 LYS A 5 -9.924 -6.968 5.176 1.00 1.57 H new ATOM 0 HD3 LYS A 5 -11.069 -7.247 3.879 1.00 1.57 H new ATOM 0 HE2 LYS A 5 -9.252 -7.076 2.176 1.00 1.64 H new ATOM 0 HE3 LYS A 5 -8.089 -6.645 3.414 1.00 1.64 H new ATOM 0 HZ1 LYS A 5 -7.943 -8.992 2.853 1.00 2.56 H new ATOM 0 HZ2 LYS A 5 -8.445 -8.811 4.465 1.00 2.56 H new ATOM 0 HZ3 LYS A 5 -9.573 -9.228 3.265 1.00 2.56 H new ATOM 93 N VAL A 6 -10.647 -2.020 0.248 1.00 0.81 N ATOM 94 CA VAL A 6 -10.787 -1.685 -1.203 1.00 0.78 C ATOM 95 C VAL A 6 -9.750 -0.590 -1.459 1.00 0.60 C ATOM 96 O VAL A 6 -8.969 -0.672 -2.385 1.00 0.58 O ATOM 97 CB VAL A 6 -12.210 -1.180 -1.525 1.00 1.03 C ATOM 98 CG1 VAL A 6 -12.281 -0.803 -3.021 1.00 1.13 C ATOM 99 CG2 VAL A 6 -13.215 -2.315 -1.256 1.00 1.24 C ATOM 0 H VAL A 6 -10.693 -1.220 0.879 1.00 0.81 H new ATOM 0 HA VAL A 6 -10.627 -2.558 -1.836 1.00 0.78 H new ATOM 0 HB VAL A 6 -12.446 -0.314 -0.907 1.00 1.03 H new ATOM 0 HG11 VAL A 6 -13.283 -0.445 -3.259 1.00 1.13 H new ATOM 0 HG12 VAL A 6 -11.555 -0.018 -3.233 1.00 1.13 H new ATOM 0 HG13 VAL A 6 -12.055 -1.680 -3.628 1.00 1.13 H new ATOM 0 HG21 VAL A 6 -14.224 -1.969 -1.480 1.00 1.24 H new ATOM 0 HG22 VAL A 6 -12.976 -3.170 -1.888 1.00 1.24 H new ATOM 0 HG23 VAL A 6 -13.158 -2.611 -0.209 1.00 1.24 H new ATOM 109 N ALA A 7 -9.770 0.407 -0.615 1.00 0.57 N ATOM 110 CA ALA A 7 -8.801 1.529 -0.748 1.00 0.47 C ATOM 111 C ALA A 7 -7.546 1.079 0.009 1.00 0.34 C ATOM 112 O ALA A 7 -6.435 1.389 -0.375 1.00 0.31 O ATOM 113 CB ALA A 7 -9.384 2.794 -0.112 1.00 0.59 C ATOM 0 H ALA A 7 -10.421 0.491 0.166 1.00 0.57 H new ATOM 0 HA ALA A 7 -8.579 1.760 -1.790 1.00 0.47 H new ATOM 0 HB1 ALA A 7 -8.671 3.613 -0.212 1.00 0.59 H new ATOM 0 HB2 ALA A 7 -10.314 3.059 -0.615 1.00 0.59 H new ATOM 0 HB3 ALA A 7 -9.582 2.612 0.944 1.00 0.59 H new ATOM 119 N ASP A 8 -7.776 0.351 1.075 1.00 0.37 N ATOM 120 CA ASP A 8 -6.679 -0.177 1.929 1.00 0.35 C ATOM 121 C ASP A 8 -5.784 -1.098 1.110 1.00 0.27 C ATOM 122 O ASP A 8 -4.570 -1.003 1.190 1.00 0.29 O ATOM 123 CB ASP A 8 -7.252 -0.979 3.110 1.00 0.50 C ATOM 124 CG ASP A 8 -8.181 -0.119 3.977 1.00 0.76 C ATOM 125 OD1 ASP A 8 -9.340 -0.488 4.045 1.00 1.31 O ATOM 126 OD2 ASP A 8 -7.709 0.860 4.528 1.00 1.20 O ATOM 0 H ASP A 8 -8.711 0.096 1.393 1.00 0.37 H new ATOM 0 HA ASP A 8 -6.105 0.669 2.307 1.00 0.35 H new ATOM 0 HB2 ASP A 8 -7.801 -1.842 2.733 1.00 0.50 H new ATOM 0 HB3 ASP A 8 -6.435 -1.363 3.721 1.00 0.50 H new ATOM 131 N LYS A 9 -6.418 -1.952 0.328 1.00 0.31 N ATOM 132 CA LYS A 9 -5.653 -2.913 -0.518 1.00 0.38 C ATOM 133 C LYS A 9 -4.936 -2.228 -1.696 1.00 0.38 C ATOM 134 O LYS A 9 -4.539 -2.876 -2.649 1.00 0.59 O ATOM 135 CB LYS A 9 -6.601 -4.021 -1.050 1.00 0.57 C ATOM 136 CG LYS A 9 -7.669 -3.494 -2.013 1.00 1.33 C ATOM 137 CD LYS A 9 -8.495 -4.657 -2.611 1.00 1.80 C ATOM 138 CE LYS A 9 -7.600 -5.585 -3.460 1.00 2.26 C ATOM 139 NZ LYS A 9 -8.395 -6.677 -4.112 1.00 2.79 N ATOM 0 H LYS A 9 -7.432 -2.018 0.245 1.00 0.31 H new ATOM 0 HA LYS A 9 -4.882 -3.353 0.115 1.00 0.38 H new ATOM 0 HB2 LYS A 9 -6.009 -4.783 -1.557 1.00 0.57 H new ATOM 0 HB3 LYS A 9 -7.091 -4.507 -0.206 1.00 0.57 H new ATOM 0 HG2 LYS A 9 -8.331 -2.805 -1.487 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -7.194 -2.930 -2.816 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -8.961 -5.228 -1.808 1.00 1.80 H new ATOM 0 HD3 LYS A 9 -9.301 -4.258 -3.227 1.00 1.80 H new ATOM 0 HE2 LYS A 9 -7.090 -4.999 -4.225 1.00 2.26 H new ATOM 0 HE3 LYS A 9 -6.828 -6.024 -2.828 1.00 2.26 H new ATOM 0 HZ1 LYS A 9 -7.761 -7.280 -4.674 1.00 2.79 H new ATOM 0 HZ2 LYS A 9 -8.861 -7.251 -3.381 1.00 2.79 H new ATOM 0 HZ3 LYS A 9 -9.115 -6.258 -4.734 1.00 2.79 H new ATOM 153 N VAL A 10 -4.796 -0.931 -1.585 1.00 0.31 N ATOM 154 CA VAL A 10 -4.115 -0.133 -2.634 1.00 0.38 C ATOM 155 C VAL A 10 -3.212 0.890 -1.944 1.00 0.38 C ATOM 156 O VAL A 10 -2.061 1.019 -2.300 1.00 0.51 O ATOM 157 CB VAL A 10 -5.136 0.619 -3.521 1.00 0.44 C ATOM 158 CG1 VAL A 10 -4.387 1.369 -4.647 1.00 0.66 C ATOM 159 CG2 VAL A 10 -6.132 -0.364 -4.147 1.00 0.57 C ATOM 0 H VAL A 10 -5.135 -0.386 -0.792 1.00 0.31 H new ATOM 0 HA VAL A 10 -3.540 -0.805 -3.271 1.00 0.38 H new ATOM 0 HB VAL A 10 -5.682 1.328 -2.899 1.00 0.44 H new ATOM 0 HG11 VAL A 10 -5.106 1.899 -5.272 1.00 0.66 H new ATOM 0 HG12 VAL A 10 -3.692 2.084 -4.208 1.00 0.66 H new ATOM 0 HG13 VAL A 10 -3.835 0.653 -5.256 1.00 0.66 H new ATOM 0 HG21 VAL A 10 -6.842 0.183 -4.767 1.00 0.57 H new ATOM 0 HG22 VAL A 10 -5.594 -1.085 -4.762 1.00 0.57 H new ATOM 0 HG23 VAL A 10 -6.669 -0.890 -3.358 1.00 0.57 H new ATOM 169 N LEU A 11 -3.758 1.587 -0.981 1.00 0.32 N ATOM 170 CA LEU A 11 -2.970 2.612 -0.247 1.00 0.40 C ATOM 171 C LEU A 11 -1.985 1.995 0.746 1.00 0.42 C ATOM 172 O LEU A 11 -0.792 2.021 0.500 1.00 0.51 O ATOM 173 CB LEU A 11 -3.959 3.546 0.499 1.00 0.45 C ATOM 174 CG LEU A 11 -3.238 4.651 1.310 1.00 0.56 C ATOM 175 CD1 LEU A 11 -2.551 5.645 0.364 1.00 0.66 C ATOM 176 CD2 LEU A 11 -4.259 5.386 2.186 1.00 0.65 C ATOM 0 H LEU A 11 -4.725 1.486 -0.672 1.00 0.32 H new ATOM 0 HA LEU A 11 -2.376 3.170 -0.970 1.00 0.40 H new ATOM 0 HB2 LEU A 11 -4.630 4.010 -0.224 1.00 0.45 H new ATOM 0 HB3 LEU A 11 -4.577 2.952 1.172 1.00 0.45 H new ATOM 0 HG LEU A 11 -2.478 4.191 1.942 1.00 0.56 H new ATOM 0 HD11 LEU A 11 -2.049 6.416 0.948 1.00 0.66 H new ATOM 0 HD12 LEU A 11 -1.819 5.118 -0.248 1.00 0.66 H new ATOM 0 HD13 LEU A 11 -3.297 6.108 -0.282 1.00 0.66 H new ATOM 0 HD21 LEU A 11 -3.754 6.164 2.758 1.00 0.65 H new ATOM 0 HD22 LEU A 11 -5.023 5.838 1.553 1.00 0.65 H new ATOM 0 HD23 LEU A 11 -4.727 4.679 2.871 1.00 0.65 H new ATOM 188 N LEU A 12 -2.492 1.447 1.827 1.00 0.41 N ATOM 189 CA LEU A 12 -1.580 0.839 2.838 1.00 0.48 C ATOM 190 C LEU A 12 -1.050 -0.517 2.399 1.00 0.50 C ATOM 191 O LEU A 12 0.067 -0.867 2.734 1.00 0.60 O ATOM 192 CB LEU A 12 -2.328 0.760 4.209 1.00 0.57 C ATOM 193 CG LEU A 12 -3.685 0.034 4.206 1.00 0.94 C ATOM 194 CD1 LEU A 12 -3.504 -1.478 4.401 1.00 1.57 C ATOM 195 CD2 LEU A 12 -4.557 0.597 5.340 1.00 1.60 C ATOM 0 H LEU A 12 -3.487 1.397 2.047 1.00 0.41 H new ATOM 0 HA LEU A 12 -0.700 1.473 2.945 1.00 0.48 H new ATOM 0 HB2 LEU A 12 -1.675 0.262 4.926 1.00 0.57 H new ATOM 0 HB3 LEU A 12 -2.485 1.776 4.572 1.00 0.57 H new ATOM 0 HG LEU A 12 -4.166 0.197 3.242 1.00 0.94 H new ATOM 0 HD11 LEU A 12 -4.479 -1.965 4.395 1.00 1.57 H new ATOM 0 HD12 LEU A 12 -2.893 -1.879 3.592 1.00 1.57 H new ATOM 0 HD13 LEU A 12 -3.011 -1.665 5.355 1.00 1.57 H new ATOM 0 HD21 LEU A 12 -5.521 0.088 5.345 1.00 1.60 H new ATOM 0 HD22 LEU A 12 -4.058 0.438 6.296 1.00 1.60 H new ATOM 0 HD23 LEU A 12 -4.712 1.665 5.184 1.00 1.60 H new ATOM 207 N LEU A 13 -1.834 -1.258 1.657 1.00 0.46 N ATOM 208 CA LEU A 13 -1.371 -2.598 1.187 1.00 0.56 C ATOM 209 C LEU A 13 -0.138 -2.428 0.290 1.00 0.72 C ATOM 210 O LEU A 13 0.787 -3.217 0.336 1.00 1.31 O ATOM 211 CB LEU A 13 -2.540 -3.247 0.440 1.00 0.57 C ATOM 212 CG LEU A 13 -2.558 -4.801 0.443 1.00 0.58 C ATOM 213 CD1 LEU A 13 -1.472 -5.385 -0.459 1.00 1.04 C ATOM 214 CD2 LEU A 13 -2.370 -5.329 1.881 1.00 0.98 C ATOM 0 H LEU A 13 -2.772 -0.993 1.357 1.00 0.46 H new ATOM 0 HA LEU A 13 -1.075 -3.239 2.018 1.00 0.56 H new ATOM 0 HB2 LEU A 13 -3.472 -2.890 0.879 1.00 0.57 H new ATOM 0 HB3 LEU A 13 -2.523 -2.904 -0.594 1.00 0.57 H new ATOM 0 HG LEU A 13 -3.526 -5.117 0.054 1.00 0.58 H new ATOM 0 HD11 LEU A 13 -1.520 -6.474 -0.428 1.00 1.04 H new ATOM 0 HD12 LEU A 13 -1.627 -5.044 -1.483 1.00 1.04 H new ATOM 0 HD13 LEU A 13 -0.493 -5.055 -0.111 1.00 1.04 H new ATOM 0 HD21 LEU A 13 -2.384 -6.419 1.873 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -1.415 -4.981 2.274 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -3.178 -4.960 2.513 1.00 0.98 H new ATOM 226 N LYS A 14 -0.151 -1.390 -0.506 1.00 0.52 N ATOM 227 CA LYS A 14 1.002 -1.134 -1.416 1.00 0.60 C ATOM 228 C LYS A 14 2.058 -0.344 -0.631 1.00 0.63 C ATOM 229 O LYS A 14 3.240 -0.469 -0.891 1.00 0.81 O ATOM 230 CB LYS A 14 0.528 -0.313 -2.621 1.00 0.64 C ATOM 231 CG LYS A 14 1.666 -0.097 -3.648 1.00 1.24 C ATOM 232 CD LYS A 14 1.269 1.007 -4.653 1.00 1.72 C ATOM 233 CE LYS A 14 0.023 0.612 -5.455 1.00 1.89 C ATOM 234 NZ LYS A 14 0.311 -0.560 -6.334 1.00 2.51 N ATOM 0 H LYS A 14 -0.909 -0.710 -0.564 1.00 0.52 H new ATOM 0 HA LYS A 14 1.424 -2.073 -1.775 1.00 0.60 H new ATOM 0 HB2 LYS A 14 -0.306 -0.823 -3.103 1.00 0.64 H new ATOM 0 HB3 LYS A 14 0.157 0.653 -2.280 1.00 0.64 H new ATOM 0 HG2 LYS A 14 2.584 0.183 -3.132 1.00 1.24 H new ATOM 0 HG3 LYS A 14 1.869 -1.027 -4.179 1.00 1.24 H new ATOM 0 HD2 LYS A 14 1.079 1.937 -4.118 1.00 1.72 H new ATOM 0 HD3 LYS A 14 2.098 1.195 -5.335 1.00 1.72 H new ATOM 0 HE2 LYS A 14 -0.793 0.370 -4.774 1.00 1.89 H new ATOM 0 HE3 LYS A 14 -0.308 1.455 -6.061 1.00 1.89 H new ATOM 0 HZ1 LYS A 14 -0.476 -0.696 -7.000 1.00 2.51 H new ATOM 0 HZ2 LYS A 14 1.188 -0.388 -6.865 1.00 2.51 H new ATOM 0 HZ3 LYS A 14 0.422 -1.413 -5.750 1.00 2.51 H new ATOM 248 N GLN A 15 1.596 0.459 0.299 1.00 0.57 N ATOM 249 CA GLN A 15 2.486 1.297 1.154 1.00 0.63 C ATOM 250 C GLN A 15 3.653 0.483 1.699 1.00 0.54 C ATOM 251 O GLN A 15 4.782 0.913 1.613 1.00 0.50 O ATOM 252 CB GLN A 15 1.684 1.873 2.332 1.00 0.74 C ATOM 253 CG GLN A 15 2.369 3.098 2.959 1.00 0.89 C ATOM 254 CD GLN A 15 2.205 4.348 2.098 1.00 0.95 C ATOM 255 OE1 GLN A 15 2.830 5.356 2.357 1.00 1.36 O ATOM 256 NE2 GLN A 15 1.389 4.338 1.081 1.00 1.00 N ATOM 0 H GLN A 15 0.603 0.568 0.504 1.00 0.57 H new ATOM 0 HA GLN A 15 2.881 2.104 0.537 1.00 0.63 H new ATOM 0 HB2 GLN A 15 0.688 2.152 1.989 1.00 0.74 H new ATOM 0 HB3 GLN A 15 1.555 1.103 3.092 1.00 0.74 H new ATOM 0 HG2 GLN A 15 1.949 3.281 3.948 1.00 0.89 H new ATOM 0 HG3 GLN A 15 3.430 2.889 3.097 1.00 0.89 H new ATOM 0 HE21 GLN A 15 0.861 3.494 0.859 1.00 1.00 H new ATOM 0 HE22 GLN A 15 1.278 5.174 0.508 1.00 1.00 H new ATOM 265 N LEU A 16 3.370 -0.670 2.254 1.00 0.56 N ATOM 266 CA LEU A 16 4.468 -1.519 2.808 1.00 0.54 C ATOM 267 C LEU A 16 5.472 -1.904 1.718 1.00 0.43 C ATOM 268 O LEU A 16 6.662 -1.969 1.968 1.00 0.46 O ATOM 269 CB LEU A 16 3.823 -2.768 3.500 1.00 0.64 C ATOM 270 CG LEU A 16 2.870 -3.590 2.613 1.00 0.91 C ATOM 271 CD1 LEU A 16 3.594 -4.813 2.035 1.00 1.35 C ATOM 272 CD2 LEU A 16 1.661 -4.048 3.449 1.00 1.28 C ATOM 0 H LEU A 16 2.431 -1.058 2.347 1.00 0.56 H new ATOM 0 HA LEU A 16 5.037 -0.961 3.552 1.00 0.54 H new ATOM 0 HB2 LEU A 16 4.622 -3.422 3.851 1.00 0.64 H new ATOM 0 HB3 LEU A 16 3.275 -2.433 4.381 1.00 0.64 H new ATOM 0 HG LEU A 16 2.530 -2.966 1.787 1.00 0.91 H new ATOM 0 HD11 LEU A 16 2.905 -5.382 1.411 1.00 1.35 H new ATOM 0 HD12 LEU A 16 4.441 -4.484 1.433 1.00 1.35 H new ATOM 0 HD13 LEU A 16 3.951 -5.443 2.850 1.00 1.35 H new ATOM 0 HD21 LEU A 16 0.985 -4.630 2.823 1.00 1.28 H new ATOM 0 HD22 LEU A 16 2.006 -4.663 4.280 1.00 1.28 H new ATOM 0 HD23 LEU A 16 1.135 -3.175 3.837 1.00 1.28 H new ATOM 284 N ARG A 17 4.977 -2.132 0.526 1.00 0.43 N ATOM 285 CA ARG A 17 5.869 -2.506 -0.612 1.00 0.45 C ATOM 286 C ARG A 17 6.688 -1.254 -0.969 1.00 0.36 C ATOM 287 O ARG A 17 7.870 -1.332 -1.249 1.00 0.36 O ATOM 288 CB ARG A 17 5.042 -2.930 -1.837 1.00 0.68 C ATOM 289 CG ARG A 17 4.086 -4.095 -1.537 1.00 1.16 C ATOM 290 CD ARG A 17 4.829 -5.405 -1.196 1.00 1.67 C ATOM 291 NE ARG A 17 5.691 -5.826 -2.345 1.00 2.32 N ATOM 292 CZ ARG A 17 5.225 -6.353 -3.454 1.00 3.04 C ATOM 293 NH1 ARG A 17 3.935 -6.483 -3.618 1.00 3.36 N ATOM 294 NH2 ARG A 17 6.072 -6.733 -4.372 1.00 3.96 N ATOM 0 H ARG A 17 3.986 -2.074 0.293 1.00 0.43 H new ATOM 0 HA ARG A 17 6.508 -3.342 -0.329 1.00 0.45 H new ATOM 0 HB2 ARG A 17 4.466 -2.076 -2.194 1.00 0.68 H new ATOM 0 HB3 ARG A 17 5.717 -3.218 -2.643 1.00 0.68 H new ATOM 0 HG2 ARG A 17 3.438 -3.822 -0.704 1.00 1.16 H new ATOM 0 HG3 ARG A 17 3.442 -4.262 -2.400 1.00 1.16 H new ATOM 0 HD2 ARG A 17 5.442 -5.263 -0.306 1.00 1.67 H new ATOM 0 HD3 ARG A 17 4.109 -6.190 -0.965 1.00 1.67 H new ATOM 0 HE ARG A 17 6.699 -5.696 -2.262 1.00 2.32 H new ATOM 0 HH11 ARG A 17 3.294 -6.176 -2.886 1.00 3.36 H new ATOM 0 HH12 ARG A 17 3.569 -6.892 -4.478 1.00 3.36 H new ATOM 0 HH21 ARG A 17 7.074 -6.618 -4.220 1.00 3.96 H new ATOM 0 HH22 ARG A 17 5.732 -7.145 -5.241 1.00 3.96 H new ATOM 308 N ILE A 18 6.018 -0.131 -0.948 1.00 0.37 N ATOM 309 CA ILE A 18 6.660 1.179 -1.263 1.00 0.38 C ATOM 310 C ILE A 18 7.766 1.469 -0.246 1.00 0.28 C ATOM 311 O ILE A 18 8.864 1.833 -0.621 1.00 0.32 O ATOM 312 CB ILE A 18 5.593 2.313 -1.222 1.00 0.52 C ATOM 313 CG1 ILE A 18 4.609 2.124 -2.394 1.00 0.66 C ATOM 314 CG2 ILE A 18 6.268 3.695 -1.324 1.00 0.60 C ATOM 315 CD1 ILE A 18 3.460 3.155 -2.354 1.00 0.83 C ATOM 0 H ILE A 18 5.026 -0.067 -0.719 1.00 0.37 H new ATOM 0 HA ILE A 18 7.094 1.135 -2.262 1.00 0.38 H new ATOM 0 HB ILE A 18 5.055 2.262 -0.276 1.00 0.52 H new ATOM 0 HG12 ILE A 18 5.147 2.216 -3.338 1.00 0.66 H new ATOM 0 HG13 ILE A 18 4.194 1.117 -2.361 1.00 0.66 H new ATOM 0 HG21 ILE A 18 5.507 4.475 -1.294 1.00 0.60 H new ATOM 0 HG22 ILE A 18 6.956 3.827 -0.489 1.00 0.60 H new ATOM 0 HG23 ILE A 18 6.819 3.762 -2.262 1.00 0.60 H new ATOM 0 HD11 ILE A 18 2.790 2.986 -3.197 1.00 0.83 H new ATOM 0 HD12 ILE A 18 2.905 3.046 -1.422 1.00 0.83 H new ATOM 0 HD13 ILE A 18 3.873 4.162 -2.414 1.00 0.83 H new ATOM 327 N MET A 19 7.452 1.313 1.014 1.00 0.29 N ATOM 328 CA MET A 19 8.447 1.562 2.094 1.00 0.37 C ATOM 329 C MET A 19 9.703 0.722 1.872 1.00 0.36 C ATOM 330 O MET A 19 10.806 1.237 1.926 1.00 0.46 O ATOM 331 CB MET A 19 7.830 1.214 3.466 1.00 0.57 C ATOM 332 CG MET A 19 6.694 2.178 3.830 1.00 1.08 C ATOM 333 SD MET A 19 7.171 3.922 3.862 1.00 2.26 S ATOM 334 CE MET A 19 5.568 4.680 4.229 1.00 2.74 C ATOM 0 H MET A 19 6.532 1.019 1.343 1.00 0.29 H new ATOM 0 HA MET A 19 8.721 2.617 2.074 1.00 0.37 H new ATOM 0 HB2 MET A 19 7.450 0.192 3.447 1.00 0.57 H new ATOM 0 HB3 MET A 19 8.602 1.253 4.234 1.00 0.57 H new ATOM 0 HG2 MET A 19 5.882 2.050 3.114 1.00 1.08 H new ATOM 0 HG3 MET A 19 6.302 1.904 4.809 1.00 1.08 H new ATOM 0 HE1 MET A 19 5.693 5.439 5.001 1.00 2.74 H new ATOM 0 HE2 MET A 19 5.169 5.143 3.326 1.00 2.74 H new ATOM 0 HE3 MET A 19 4.876 3.915 4.581 1.00 2.74 H new ATOM 344 N ARG A 20 9.507 -0.556 1.636 1.00 0.38 N ATOM 345 CA ARG A 20 10.684 -1.445 1.404 1.00 0.56 C ATOM 346 C ARG A 20 11.440 -1.023 0.142 1.00 0.59 C ATOM 347 O ARG A 20 12.655 -1.101 0.104 1.00 0.78 O ATOM 348 CB ARG A 20 10.238 -2.908 1.246 1.00 0.66 C ATOM 349 CG ARG A 20 9.608 -3.460 2.550 1.00 1.10 C ATOM 350 CD ARG A 20 9.645 -5.011 2.540 1.00 1.64 C ATOM 351 NE ARG A 20 11.055 -5.501 2.747 1.00 2.22 N ATOM 352 CZ ARG A 20 11.907 -5.748 1.770 1.00 2.98 C ATOM 353 NH1 ARG A 20 11.503 -5.721 0.530 1.00 3.39 N ATOM 354 NH2 ARG A 20 13.152 -6.006 2.074 1.00 3.85 N ATOM 0 H ARG A 20 8.596 -1.013 1.595 1.00 0.38 H new ATOM 0 HA ARG A 20 11.340 -1.355 2.270 1.00 0.56 H new ATOM 0 HB2 ARG A 20 9.516 -2.982 0.433 1.00 0.66 H new ATOM 0 HB3 ARG A 20 11.095 -3.522 0.968 1.00 0.66 H new ATOM 0 HG2 ARG A 20 10.151 -3.080 3.415 1.00 1.10 H new ATOM 0 HG3 ARG A 20 8.579 -3.113 2.642 1.00 1.10 H new ATOM 0 HD2 ARG A 20 8.998 -5.402 3.325 1.00 1.64 H new ATOM 0 HD3 ARG A 20 9.258 -5.385 1.592 1.00 1.64 H new ATOM 0 HE ARG A 20 11.371 -5.652 3.705 1.00 2.22 H new ATOM 0 HH11 ARG A 20 10.529 -5.509 0.316 1.00 3.39 H new ATOM 0 HH12 ARG A 20 12.162 -5.912 -0.225 1.00 3.39 H new ATOM 0 HH21 ARG A 20 13.448 -6.014 3.050 1.00 3.85 H new ATOM 0 HH22 ARG A 20 13.828 -6.200 1.335 1.00 3.85 H new ATOM 368 N LEU A 21 10.702 -0.603 -0.857 1.00 0.49 N ATOM 369 CA LEU A 21 11.323 -0.161 -2.135 1.00 0.64 C ATOM 370 C LEU A 21 12.187 1.086 -1.914 1.00 0.72 C ATOM 371 O LEU A 21 13.311 1.142 -2.381 1.00 0.93 O ATOM 372 CB LEU A 21 10.196 0.142 -3.149 1.00 0.66 C ATOM 373 CG LEU A 21 10.742 0.648 -4.508 1.00 1.10 C ATOM 374 CD1 LEU A 21 11.521 -0.458 -5.233 1.00 1.78 C ATOM 375 CD2 LEU A 21 9.573 1.106 -5.386 1.00 1.90 C ATOM 0 H LEU A 21 9.684 -0.549 -0.836 1.00 0.49 H new ATOM 0 HA LEU A 21 11.969 -0.950 -2.520 1.00 0.64 H new ATOM 0 HB2 LEU A 21 9.605 -0.760 -3.311 1.00 0.66 H new ATOM 0 HB3 LEU A 21 9.525 0.891 -2.729 1.00 0.66 H new ATOM 0 HG LEU A 21 11.419 1.481 -4.320 1.00 1.10 H new ATOM 0 HD11 LEU A 21 11.894 -0.077 -6.184 1.00 1.78 H new ATOM 0 HD12 LEU A 21 12.361 -0.776 -4.615 1.00 1.78 H new ATOM 0 HD13 LEU A 21 10.862 -1.307 -5.415 1.00 1.78 H new ATOM 0 HD21 LEU A 21 9.954 1.463 -6.343 1.00 1.90 H new ATOM 0 HD22 LEU A 21 8.895 0.269 -5.555 1.00 1.90 H new ATOM 0 HD23 LEU A 21 9.037 1.912 -4.886 1.00 1.90 H new ATOM 387 N LEU A 22 11.631 2.050 -1.222 1.00 0.62 N ATOM 388 CA LEU A 22 12.377 3.312 -0.944 1.00 0.77 C ATOM 389 C LEU A 22 13.605 3.047 -0.075 1.00 0.88 C ATOM 390 O LEU A 22 14.682 3.533 -0.373 1.00 1.10 O ATOM 391 CB LEU A 22 11.450 4.315 -0.227 1.00 0.76 C ATOM 392 CG LEU A 22 10.232 4.726 -1.088 1.00 1.00 C ATOM 393 CD1 LEU A 22 9.372 5.717 -0.288 1.00 1.43 C ATOM 394 CD2 LEU A 22 10.678 5.396 -2.397 1.00 1.33 C ATOM 0 H LEU A 22 10.687 2.015 -0.837 1.00 0.62 H new ATOM 0 HA LEU A 22 12.710 3.726 -1.895 1.00 0.77 H new ATOM 0 HB2 LEU A 22 11.098 3.875 0.706 1.00 0.76 H new ATOM 0 HB3 LEU A 22 12.020 5.206 0.036 1.00 0.76 H new ATOM 0 HG LEU A 22 9.663 3.830 -1.336 1.00 1.00 H new ATOM 0 HD11 LEU A 22 8.510 6.014 -0.885 1.00 1.43 H new ATOM 0 HD12 LEU A 22 9.031 5.242 0.632 1.00 1.43 H new ATOM 0 HD13 LEU A 22 9.965 6.598 -0.043 1.00 1.43 H new ATOM 0 HD21 LEU A 22 9.801 5.674 -2.981 1.00 1.33 H new ATOM 0 HD22 LEU A 22 11.260 6.289 -2.169 1.00 1.33 H new ATOM 0 HD23 LEU A 22 11.291 4.701 -2.971 1.00 1.33 H new ATOM 406 N THR A 23 13.409 2.289 0.977 1.00 0.81 N ATOM 407 CA THR A 23 14.555 1.976 1.879 1.00 1.02 C ATOM 408 C THR A 23 15.533 1.010 1.223 1.00 1.23 C ATOM 409 O THR A 23 16.689 0.969 1.606 1.00 1.86 O ATOM 410 CB THR A 23 14.047 1.355 3.203 1.00 1.02 C ATOM 411 OG1 THR A 23 13.133 0.305 2.896 1.00 1.14 O ATOM 412 CG2 THR A 23 13.318 2.391 4.060 1.00 1.02 C ATOM 0 H THR A 23 12.515 1.879 1.246 1.00 0.81 H new ATOM 0 HA THR A 23 15.071 2.914 2.084 1.00 1.02 H new ATOM 0 HB THR A 23 14.907 0.982 3.759 1.00 1.02 H new ATOM 0 HG1 THR A 23 12.229 0.673 2.811 1.00 1.14 H new ATOM 0 HG21 THR A 23 12.974 1.923 4.982 1.00 1.02 H new ATOM 0 HG22 THR A 23 13.998 3.208 4.300 1.00 1.02 H new ATOM 0 HG23 THR A 23 12.462 2.781 3.510 1.00 1.02 H new ATOM 420 N ARG A 24 15.031 0.265 0.267 1.00 1.49 N ATOM 421 CA ARG A 24 15.848 -0.735 -0.478 1.00 1.71 C ATOM 422 C ARG A 24 16.406 -1.794 0.468 1.00 1.81 C ATOM 423 O ARG A 24 17.537 -2.227 0.327 1.00 2.14 O ATOM 424 CB ARG A 24 17.022 -0.021 -1.227 1.00 2.04 C ATOM 425 CG ARG A 24 16.647 0.320 -2.675 1.00 2.31 C ATOM 426 CD ARG A 24 16.379 -0.988 -3.462 1.00 2.49 C ATOM 427 NE ARG A 24 16.319 -0.666 -4.922 1.00 2.92 N ATOM 428 CZ ARG A 24 17.404 -0.489 -5.654 1.00 3.63 C ATOM 429 NH1 ARG A 24 18.582 -0.531 -5.087 1.00 4.05 N ATOM 430 NH2 ARG A 24 17.267 -0.268 -6.934 1.00 4.38 N ATOM 0 H ARG A 24 14.058 0.314 -0.034 1.00 1.49 H new ATOM 0 HA ARG A 24 15.203 -1.227 -1.206 1.00 1.71 H new ATOM 0 HB2 ARG A 24 17.291 0.892 -0.696 1.00 2.04 H new ATOM 0 HB3 ARG A 24 17.902 -0.664 -1.221 1.00 2.04 H new ATOM 0 HG2 ARG A 24 15.761 0.955 -2.692 1.00 2.31 H new ATOM 0 HG3 ARG A 24 17.452 0.883 -3.147 1.00 2.31 H new ATOM 0 HD2 ARG A 24 17.168 -1.714 -3.267 1.00 2.49 H new ATOM 0 HD3 ARG A 24 15.442 -1.440 -3.136 1.00 2.49 H new ATOM 0 HE ARG A 24 15.406 -0.580 -5.369 1.00 2.92 H new ATOM 0 HH11 ARG A 24 18.660 -0.700 -4.084 1.00 4.05 H new ATOM 0 HH12 ARG A 24 19.423 -0.395 -5.648 1.00 4.05 H new ATOM 0 HH21 ARG A 24 16.336 -0.235 -7.349 1.00 4.38 H new ATOM 0 HH22 ARG A 24 18.091 -0.128 -7.519 1.00 4.38 H new ATOM 444 N LEU A 25 15.568 -2.180 1.392 1.00 1.70 N ATOM 445 CA LEU A 25 15.978 -3.213 2.382 1.00 1.94 C ATOM 446 C LEU A 25 15.994 -4.602 1.702 1.00 2.34 C ATOM 447 O LEU A 25 15.239 -4.787 0.752 1.00 2.75 O ATOM 448 CB LEU A 25 14.974 -3.246 3.553 1.00 2.24 C ATOM 449 CG LEU A 25 14.985 -1.958 4.397 1.00 2.53 C ATOM 450 CD1 LEU A 25 13.832 -1.998 5.417 1.00 3.18 C ATOM 451 CD2 LEU A 25 16.314 -1.841 5.158 1.00 2.94 C ATOM 452 OXT LEU A 25 16.760 -5.433 2.172 1.00 2.85 O ATOM 0 H LEU A 25 14.619 -1.824 1.503 1.00 1.70 H new ATOM 0 HA LEU A 25 16.972 -2.968 2.757 1.00 1.94 H new ATOM 0 HB2 LEU A 25 13.971 -3.406 3.159 1.00 2.24 H new ATOM 0 HB3 LEU A 25 15.203 -4.096 4.196 1.00 2.24 H new ATOM 0 HG LEU A 25 14.866 -1.102 3.733 1.00 2.53 H new ATOM 0 HD11 LEU A 25 13.842 -1.086 6.013 1.00 3.18 H new ATOM 0 HD12 LEU A 25 12.882 -2.076 4.889 1.00 3.18 H new ATOM 0 HD13 LEU A 25 13.955 -2.861 6.072 1.00 3.18 H new ATOM 0 HD21 LEU A 25 16.314 -0.927 5.752 1.00 2.94 H new ATOM 0 HD22 LEU A 25 16.434 -2.702 5.816 1.00 2.94 H new ATOM 0 HD23 LEU A 25 17.139 -1.811 4.447 1.00 2.94 H new TER 464 LEU A 25