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= -1.16! X(o=-1.4!,f=-1.6) USER MOD Set 1.2: A 19 MET CE :methyl -160:sc= -0.21 (180deg=-1.24) USER MOD Single : A 1 HIS : no HD1:sc= -0.0192 X(o=-0.019,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -157:sc= -0.141 (180deg=-0.677) USER MOD Single : A 5 LYS NZ :NH3+ -176:sc= 0.183 (180deg=0.0109) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0413) USER MOD Single : A 23 THR OG1 : rot 79:sc= -0.219 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 15.408 7.820 -1.906 1.00 8.18 N ATOM 2 CA HIS A 1 14.556 8.277 -0.776 1.00 7.79 C ATOM 3 C HIS A 1 15.168 7.895 0.571 1.00 6.88 C ATOM 4 O HIS A 1 15.308 8.739 1.450 1.00 6.75 O ATOM 5 CB HIS A 1 13.166 7.656 -0.927 1.00 8.46 C ATOM 6 CG HIS A 1 12.228 7.978 0.199 1.00 9.04 C ATOM 7 ND1 HIS A 1 11.915 9.266 0.580 1.00 9.43 N ATOM 8 CD2 HIS A 1 11.527 7.165 1.024 1.00 9.56 C ATOM 9 CE1 HIS A 1 11.064 9.230 1.590 1.00 10.13 C ATOM 10 NE2 HIS A 1 10.813 7.968 1.877 1.00 10.21 N ATOM 0 H1 HIS A 1 14.966 8.094 -2.807 1.00 8.18 H new ATOM 0 H2 HIS A 1 16.347 8.261 -1.833 1.00 8.18 H new ATOM 0 H3 HIS A 1 15.507 6.785 -1.870 1.00 8.18 H new ATOM 0 HA HIS A 1 14.483 9.364 -0.802 1.00 7.79 H new ATOM 0 HB2 HIS A 1 12.725 8.000 -1.863 1.00 8.46 H new ATOM 0 HB3 HIS A 1 13.269 6.573 -1.002 1.00 8.46 H new ATOM 0 HD2 HIS A 1 11.529 6.085 1.013 1.00 9.56 H new ATOM 0 HE1 HIS A 1 10.645 10.088 2.095 1.00 10.13 H new ATOM 0 HE2 HIS A 1 10.189 7.641 2.614 1.00 10.21 H new ATOM 21 N VAL A 2 15.538 6.623 0.723 1.00 6.57 N ATOM 22 CA VAL A 2 16.144 6.147 1.966 1.00 6.00 C ATOM 23 C VAL A 2 17.006 4.908 1.727 1.00 5.36 C ATOM 24 O VAL A 2 18.166 4.875 2.128 1.00 5.72 O ATOM 25 CB VAL A 2 15.082 5.832 3.050 1.00 6.61 C ATOM 26 CG1 VAL A 2 14.414 7.108 3.543 1.00 6.96 C ATOM 27 CG2 VAL A 2 14.041 4.853 2.527 1.00 7.14 C ATOM 0 H VAL A 2 15.429 5.907 0.005 1.00 6.57 H new ATOM 0 HA VAL A 2 16.775 6.959 2.328 1.00 6.00 H new ATOM 0 HB VAL A 2 15.594 5.366 3.892 1.00 6.61 H new ATOM 0 HG11 VAL A 2 13.673 6.860 4.303 1.00 6.96 H new ATOM 0 HG12 VAL A 2 15.166 7.770 3.972 1.00 6.96 H new ATOM 0 HG13 VAL A 2 13.924 7.608 2.708 1.00 6.96 H new ATOM 0 HG21 VAL A 2 13.308 4.650 3.308 1.00 7.14 H new ATOM 0 HG22 VAL A 2 13.538 5.284 1.661 1.00 7.14 H new ATOM 0 HG23 VAL A 2 14.530 3.923 2.237 1.00 7.14 H new ATOM 37 N ASP A 3 16.435 3.900 1.069 1.00 4.80 N ATOM 38 CA ASP A 3 17.151 2.656 0.772 1.00 4.57 C ATOM 39 C ASP A 3 16.220 1.691 0.027 1.00 3.91 C ATOM 40 O ASP A 3 15.629 2.050 -0.991 1.00 4.19 O ATOM 41 CB ASP A 3 17.676 2.008 2.070 1.00 4.92 C ATOM 42 CG ASP A 3 18.718 0.923 1.822 1.00 5.34 C ATOM 43 OD1 ASP A 3 19.917 1.181 2.049 1.00 5.78 O ATOM 44 OD2 ASP A 3 18.333 -0.186 1.396 1.00 5.56 O ATOM 0 H ASP A 3 15.474 3.919 0.729 1.00 4.80 H new ATOM 0 HA ASP A 3 18.008 2.883 0.138 1.00 4.57 H new ATOM 0 HB2 ASP A 3 18.110 2.781 2.704 1.00 4.92 H new ATOM 0 HB3 ASP A 3 16.838 1.579 2.619 1.00 4.92 H new ATOM 49 N LYS A 4 16.090 0.477 0.545 1.00 3.50 N ATOM 50 CA LYS A 4 15.238 -0.550 -0.043 1.00 3.23 C ATOM 51 C LYS A 4 13.808 -0.419 0.485 1.00 2.56 C ATOM 52 O LYS A 4 13.545 0.380 1.383 1.00 2.97 O ATOM 53 CB LYS A 4 15.813 -1.931 0.299 1.00 3.82 C ATOM 54 CG LYS A 4 15.121 -3.105 -0.381 1.00 4.30 C ATOM 55 CD LYS A 4 15.221 -3.020 -1.897 1.00 4.96 C ATOM 56 CE LYS A 4 14.781 -4.318 -2.557 1.00 5.64 C ATOM 57 NZ LYS A 4 15.618 -5.473 -2.125 1.00 6.36 N ATOM 0 H LYS A 4 16.575 0.175 1.390 1.00 3.50 H new ATOM 0 HA LYS A 4 15.211 -0.427 -1.126 1.00 3.23 H new ATOM 0 HB2 LYS A 4 16.869 -1.945 0.028 1.00 3.82 H new ATOM 0 HB3 LYS A 4 15.759 -2.073 1.378 1.00 3.82 H new ATOM 0 HG2 LYS A 4 15.569 -4.038 -0.039 1.00 4.30 H new ATOM 0 HG3 LYS A 4 14.072 -3.128 -0.087 1.00 4.30 H new ATOM 0 HD2 LYS A 4 14.602 -2.199 -2.258 1.00 4.96 H new ATOM 0 HD3 LYS A 4 16.248 -2.795 -2.183 1.00 4.96 H new ATOM 0 HE2 LYS A 4 13.737 -4.514 -2.312 1.00 5.64 H new ATOM 0 HE3 LYS A 4 14.839 -4.212 -3.640 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 15.569 -6.225 -2.842 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 16.605 -5.164 -2.014 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 15.265 -5.837 -1.217 1.00 6.36 H new ATOM 71 N LYS A 5 12.891 -1.211 -0.069 1.00 2.10 N ATOM 72 CA LYS A 5 11.493 -1.189 0.358 1.00 1.83 C ATOM 73 C LYS A 5 10.801 0.119 -0.020 1.00 1.47 C ATOM 74 O LYS A 5 9.637 0.337 0.329 1.00 1.71 O ATOM 75 CB LYS A 5 11.396 -1.417 1.874 1.00 2.52 C ATOM 76 CG LYS A 5 10.923 -2.810 2.265 1.00 3.17 C ATOM 77 CD LYS A 5 11.905 -3.886 1.824 1.00 3.80 C ATOM 78 CE LYS A 5 11.476 -5.265 2.310 1.00 4.60 C ATOM 79 NZ LYS A 5 10.149 -5.666 1.758 1.00 5.23 N ATOM 0 H LYS A 5 13.092 -1.877 -0.815 1.00 2.10 H new ATOM 0 HA LYS A 5 10.980 -1.997 -0.164 1.00 1.83 H new ATOM 0 HB2 LYS A 5 12.374 -1.239 2.321 1.00 2.52 H new ATOM 0 HB3 LYS A 5 10.713 -0.681 2.298 1.00 2.52 H new ATOM 0 HG2 LYS A 5 10.792 -2.859 3.346 1.00 3.17 H new ATOM 0 HG3 LYS A 5 9.948 -3.002 1.817 1.00 3.17 H new ATOM 0 HD2 LYS A 5 11.979 -3.889 0.737 1.00 3.80 H new ATOM 0 HD3 LYS A 5 12.898 -3.655 2.211 1.00 3.80 H new ATOM 0 HE2 LYS A 5 12.226 -6.001 2.020 1.00 4.60 H new ATOM 0 HE3 LYS A 5 11.431 -5.267 3.399 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 9.865 -6.579 2.167 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 9.440 -4.944 1.998 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 10.216 -5.755 0.724 1.00 5.23 H new ATOM 93 N VAL A 6 11.513 0.980 -0.743 1.00 1.55 N ATOM 94 CA VAL A 6 10.961 2.262 -1.180 1.00 1.78 C ATOM 95 C VAL A 6 9.970 2.066 -2.326 1.00 1.59 C ATOM 96 O VAL A 6 10.095 2.668 -3.390 1.00 2.17 O ATOM 97 CB VAL A 6 12.069 3.244 -1.609 1.00 2.51 C ATOM 98 CG1 VAL A 6 11.468 4.554 -2.107 1.00 3.26 C ATOM 99 CG2 VAL A 6 13.028 3.498 -0.454 1.00 3.03 C ATOM 0 H VAL A 6 12.475 0.814 -1.039 1.00 1.55 H new ATOM 0 HA VAL A 6 10.437 2.692 -0.326 1.00 1.78 H new ATOM 0 HB VAL A 6 12.627 2.795 -2.430 1.00 2.51 H new ATOM 0 HG11 VAL A 6 12.268 5.232 -2.404 1.00 3.26 H new ATOM 0 HG12 VAL A 6 10.823 4.356 -2.963 1.00 3.26 H new ATOM 0 HG13 VAL A 6 10.882 5.012 -1.310 1.00 3.26 H new ATOM 0 HG21 VAL A 6 13.805 4.193 -0.772 1.00 3.03 H new ATOM 0 HG22 VAL A 6 12.481 3.925 0.386 1.00 3.03 H new ATOM 0 HG23 VAL A 6 13.486 2.557 -0.148 1.00 3.03 H new ATOM 109 N ALA A 7 8.992 1.213 -2.082 1.00 1.19 N ATOM 110 CA ALA A 7 7.952 0.897 -3.051 1.00 1.43 C ATOM 111 C ALA A 7 7.098 -0.221 -2.487 1.00 1.25 C ATOM 112 O ALA A 7 5.871 -0.153 -2.480 1.00 1.76 O ATOM 113 CB ALA A 7 8.556 0.494 -4.391 1.00 1.84 C ATOM 0 H ALA A 7 8.894 0.714 -1.198 1.00 1.19 H new ATOM 0 HA ALA A 7 7.337 1.779 -3.229 1.00 1.43 H new ATOM 0 HB1 ALA A 7 7.757 0.263 -5.096 1.00 1.84 H new ATOM 0 HB2 ALA A 7 9.158 1.315 -4.781 1.00 1.84 H new ATOM 0 HB3 ALA A 7 9.186 -0.385 -4.256 1.00 1.84 H new ATOM 119 N ASP A 8 7.777 -1.240 -1.975 1.00 0.98 N ATOM 120 CA ASP A 8 7.111 -2.378 -1.363 1.00 1.22 C ATOM 121 C ASP A 8 6.247 -1.906 -0.202 1.00 1.07 C ATOM 122 O ASP A 8 5.066 -2.235 -0.118 1.00 1.30 O ATOM 123 CB ASP A 8 8.143 -3.389 -0.870 1.00 1.48 C ATOM 124 CG ASP A 8 7.514 -4.508 -0.068 1.00 2.15 C ATOM 125 OD1 ASP A 8 6.659 -5.224 -0.620 1.00 2.64 O ATOM 126 OD2 ASP A 8 7.894 -4.676 1.114 1.00 2.85 O ATOM 0 H ASP A 8 8.795 -1.299 -1.973 1.00 0.98 H new ATOM 0 HA ASP A 8 6.477 -2.860 -2.107 1.00 1.22 H new ATOM 0 HB2 ASP A 8 8.672 -3.811 -1.725 1.00 1.48 H new ATOM 0 HB3 ASP A 8 8.885 -2.878 -0.256 1.00 1.48 H new ATOM 131 N LYS A 9 6.838 -1.109 0.682 1.00 0.92 N ATOM 132 CA LYS A 9 6.101 -0.575 1.821 1.00 1.12 C ATOM 133 C LYS A 9 4.942 0.275 1.323 1.00 1.02 C ATOM 134 O LYS A 9 3.824 0.199 1.834 1.00 1.60 O ATOM 135 CB LYS A 9 7.015 0.272 2.707 1.00 1.40 C ATOM 136 CG LYS A 9 8.243 -0.468 3.209 1.00 2.18 C ATOM 137 CD LYS A 9 9.084 0.404 4.132 1.00 2.82 C ATOM 138 CE LYS A 9 9.534 1.689 3.451 1.00 3.48 C ATOM 139 NZ LYS A 9 10.302 2.565 4.377 1.00 4.01 N ATOM 0 H LYS A 9 7.815 -0.821 0.633 1.00 0.92 H new ATOM 0 HA LYS A 9 5.720 -1.408 2.412 1.00 1.12 H new ATOM 0 HB2 LYS A 9 7.336 1.150 2.147 1.00 1.40 H new ATOM 0 HB3 LYS A 9 6.444 0.631 3.563 1.00 1.40 H new ATOM 0 HG2 LYS A 9 7.934 -1.369 3.740 1.00 2.18 H new ATOM 0 HG3 LYS A 9 8.847 -0.789 2.361 1.00 2.18 H new ATOM 0 HD2 LYS A 9 8.507 0.649 5.024 1.00 2.82 H new ATOM 0 HD3 LYS A 9 9.959 -0.156 4.462 1.00 2.82 H new ATOM 0 HE2 LYS A 9 10.151 1.445 2.586 1.00 3.48 H new ATOM 0 HE3 LYS A 9 8.662 2.228 3.080 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 10.591 3.430 3.877 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 9.705 2.818 5.190 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 11.147 2.060 4.712 1.00 4.01 H new ATOM 153 N VAL A 10 5.223 1.081 0.307 1.00 0.73 N ATOM 154 CA VAL A 10 4.219 1.946 -0.285 1.00 0.90 C ATOM 155 C VAL A 10 3.043 1.123 -0.789 1.00 0.94 C ATOM 156 O VAL A 10 1.893 1.566 -0.733 1.00 1.11 O ATOM 157 CB VAL A 10 4.798 2.779 -1.446 1.00 1.22 C ATOM 158 CG1 VAL A 10 3.738 3.707 -2.025 1.00 1.64 C ATOM 159 CG2 VAL A 10 6.016 3.570 -0.982 1.00 1.71 C ATOM 0 H VAL A 10 6.145 1.151 -0.124 1.00 0.73 H new ATOM 0 HA VAL A 10 3.881 2.631 0.492 1.00 0.90 H new ATOM 0 HB VAL A 10 5.115 2.095 -2.234 1.00 1.22 H new ATOM 0 HG11 VAL A 10 4.168 4.285 -2.843 1.00 1.64 H new ATOM 0 HG12 VAL A 10 2.902 3.116 -2.399 1.00 1.64 H new ATOM 0 HG13 VAL A 10 3.384 4.385 -1.248 1.00 1.64 H new ATOM 0 HG21 VAL A 10 6.411 4.152 -1.815 1.00 1.71 H new ATOM 0 HG22 VAL A 10 5.727 4.243 -0.174 1.00 1.71 H new ATOM 0 HG23 VAL A 10 6.782 2.882 -0.624 1.00 1.71 H new ATOM 169 N LEU A 11 3.333 -0.083 -1.273 1.00 1.01 N ATOM 170 CA LEU A 11 2.290 -0.967 -1.777 1.00 1.36 C ATOM 171 C LEU A 11 1.123 -0.999 -0.803 1.00 1.43 C ATOM 172 O LEU A 11 -0.035 -1.053 -1.209 1.00 1.92 O ATOM 173 CB LEU A 11 2.825 -2.382 -1.998 1.00 1.65 C ATOM 174 CG LEU A 11 1.811 -3.372 -2.582 1.00 2.03 C ATOM 175 CD1 LEU A 11 1.334 -2.907 -3.952 1.00 2.69 C ATOM 176 CD2 LEU A 11 2.416 -4.765 -2.667 1.00 2.62 C ATOM 0 H LEU A 11 4.277 -0.467 -1.326 1.00 1.01 H new ATOM 0 HA LEU A 11 1.950 -0.579 -2.737 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.685 -2.329 -2.666 1.00 1.65 H new ATOM 0 HB3 LEU A 11 3.184 -2.772 -1.046 1.00 1.65 H new ATOM 0 HG LEU A 11 0.948 -3.413 -1.918 1.00 2.03 H new ATOM 0 HD11 LEU A 11 0.615 -3.623 -4.349 1.00 2.69 H new ATOM 0 HD12 LEU A 11 0.860 -1.930 -3.860 1.00 2.69 H new ATOM 0 HD13 LEU A 11 2.186 -2.835 -4.628 1.00 2.69 H new ATOM 0 HD21 LEU A 11 1.683 -5.455 -3.084 1.00 2.62 H new ATOM 0 HD22 LEU A 11 3.297 -4.741 -3.308 1.00 2.62 H new ATOM 0 HD23 LEU A 11 2.703 -5.099 -1.670 1.00 2.62 H new ATOM 188 N LEU A 12 1.433 -0.942 0.487 1.00 1.31 N ATOM 189 CA LEU A 12 0.405 -0.938 1.516 1.00 1.58 C ATOM 190 C LEU A 12 -0.474 0.297 1.353 1.00 1.48 C ATOM 191 O LEU A 12 -1.704 0.211 1.359 1.00 1.77 O ATOM 192 CB LEU A 12 1.041 -0.962 2.912 1.00 1.75 C ATOM 193 CG LEU A 12 1.646 -2.306 3.343 1.00 2.21 C ATOM 194 CD1 LEU A 12 2.643 -2.820 2.311 1.00 2.77 C ATOM 195 CD2 LEU A 12 2.313 -2.175 4.705 1.00 2.77 C ATOM 0 H LEU A 12 2.388 -0.898 0.843 1.00 1.31 H new ATOM 0 HA LEU A 12 -0.210 -1.832 1.408 1.00 1.58 H new ATOM 0 HB2 LEU A 12 1.823 -0.204 2.948 1.00 1.75 H new ATOM 0 HB3 LEU A 12 0.284 -0.674 3.641 1.00 1.75 H new ATOM 0 HG LEU A 12 0.835 -3.031 3.416 1.00 2.21 H new ATOM 0 HD11 LEU A 12 3.054 -3.773 2.645 1.00 2.77 H new ATOM 0 HD12 LEU A 12 2.138 -2.958 1.355 1.00 2.77 H new ATOM 0 HD13 LEU A 12 3.451 -2.098 2.194 1.00 2.77 H new ATOM 0 HD21 LEU A 12 2.737 -3.136 4.996 1.00 2.77 H new ATOM 0 HD22 LEU A 12 3.106 -1.430 4.651 1.00 2.77 H new ATOM 0 HD23 LEU A 12 1.574 -1.865 5.444 1.00 2.77 H new ATOM 207 N LEU A 13 0.175 1.443 1.165 1.00 1.19 N ATOM 208 CA LEU A 13 -0.526 2.702 0.960 1.00 1.27 C ATOM 209 C LEU A 13 -1.364 2.616 -0.304 1.00 1.16 C ATOM 210 O LEU A 13 -2.529 3.020 -0.328 1.00 1.51 O ATOM 211 CB LEU A 13 0.472 3.860 0.851 1.00 1.35 C ATOM 212 CG LEU A 13 1.288 4.143 2.116 1.00 1.75 C ATOM 213 CD1 LEU A 13 2.345 5.204 1.845 1.00 2.27 C ATOM 214 CD2 LEU A 13 0.371 4.581 3.251 1.00 2.26 C ATOM 0 H LEU A 13 1.192 1.523 1.151 1.00 1.19 H new ATOM 0 HA LEU A 13 -1.177 2.888 1.814 1.00 1.27 H new ATOM 0 HB2 LEU A 13 1.161 3.648 0.034 1.00 1.35 H new ATOM 0 HB3 LEU A 13 -0.074 4.764 0.581 1.00 1.35 H new ATOM 0 HG LEU A 13 1.794 3.224 2.413 1.00 1.75 H new ATOM 0 HD11 LEU A 13 2.914 5.391 2.755 1.00 2.27 H new ATOM 0 HD12 LEU A 13 3.018 4.855 1.062 1.00 2.27 H new ATOM 0 HD13 LEU A 13 1.861 6.126 1.524 1.00 2.27 H new ATOM 0 HD21 LEU A 13 0.965 4.778 4.143 1.00 2.26 H new ATOM 0 HD22 LEU A 13 -0.160 5.488 2.961 1.00 2.26 H new ATOM 0 HD23 LEU A 13 -0.349 3.791 3.462 1.00 2.26 H new ATOM 226 N LYS A 14 -0.766 2.066 -1.353 1.00 1.02 N ATOM 227 CA LYS A 14 -1.456 1.902 -2.619 1.00 1.30 C ATOM 228 C LYS A 14 -2.673 1.009 -2.435 1.00 1.38 C ATOM 229 O LYS A 14 -3.773 1.343 -2.874 1.00 1.81 O ATOM 230 CB LYS A 14 -0.522 1.300 -3.674 1.00 1.67 C ATOM 231 CG LYS A 14 -1.227 0.934 -4.974 1.00 2.27 C ATOM 232 CD LYS A 14 -1.841 2.153 -5.648 1.00 2.79 C ATOM 233 CE LYS A 14 -2.755 1.755 -6.798 1.00 3.38 C ATOM 234 NZ LYS A 14 -2.044 0.943 -7.827 1.00 3.82 N ATOM 0 H LYS A 14 0.196 1.727 -1.349 1.00 1.02 H new ATOM 0 HA LYS A 14 -1.779 2.884 -2.964 1.00 1.30 H new ATOM 0 HB2 LYS A 14 0.275 2.012 -3.890 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -0.050 0.408 -3.263 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -0.516 0.463 -5.653 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -2.007 0.200 -4.770 1.00 2.27 H new ATOM 0 HD2 LYS A 14 -2.407 2.729 -4.915 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -1.048 2.802 -6.020 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -3.600 1.186 -6.409 1.00 3.38 H new ATOM 0 HE3 LYS A 14 -3.162 2.652 -7.264 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -2.663 0.810 -8.652 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -1.177 1.437 -8.121 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -1.796 0.016 -7.427 1.00 3.82 H new ATOM 248 N GLN A 15 -2.474 -0.122 -1.773 1.00 1.34 N ATOM 249 CA GLN A 15 -3.562 -1.050 -1.527 1.00 1.58 C ATOM 250 C GLN A 15 -4.678 -0.340 -0.780 1.00 1.07 C ATOM 251 O GLN A 15 -5.840 -0.435 -1.159 1.00 1.07 O ATOM 252 CB GLN A 15 -3.081 -2.264 -0.732 1.00 2.44 C ATOM 253 CG GLN A 15 -4.166 -3.309 -0.524 1.00 3.03 C ATOM 254 CD GLN A 15 -3.703 -4.497 0.302 1.00 3.39 C ATOM 255 OE1 GLN A 15 -4.487 -5.393 0.605 1.00 3.98 O ATOM 256 NE2 GLN A 15 -2.431 -4.517 0.674 1.00 3.48 N ATOM 0 H GLN A 15 -1.572 -0.416 -1.399 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.938 -1.406 -2.486 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -2.239 -2.721 -1.252 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -2.713 -1.932 0.239 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -5.020 -2.844 -0.032 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -4.512 -3.663 -1.495 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -1.809 -3.755 0.404 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -2.074 -5.294 1.230 1.00 3.48 H new ATOM 265 N LEU A 16 -4.318 0.398 0.266 1.00 1.29 N ATOM 266 CA LEU A 16 -5.305 1.144 1.040 1.00 1.69 C ATOM 267 C LEU A 16 -6.184 1.955 0.097 1.00 1.44 C ATOM 268 O LEU A 16 -7.415 1.901 0.164 1.00 1.64 O ATOM 269 CB LEU A 16 -4.605 2.064 2.048 1.00 2.52 C ATOM 270 CG LEU A 16 -5.532 2.921 2.920 1.00 3.33 C ATOM 271 CD1 LEU A 16 -4.757 3.524 4.082 1.00 4.10 C ATOM 272 CD2 LEU A 16 -6.189 4.023 2.096 1.00 3.88 C ATOM 0 H LEU A 16 -3.358 0.495 0.595 1.00 1.29 H new ATOM 0 HA LEU A 16 -5.931 0.445 1.594 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -3.985 1.451 2.702 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -3.934 2.727 1.502 1.00 2.52 H new ATOM 0 HG LEU A 16 -6.317 2.277 3.316 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -5.428 4.129 4.692 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -4.335 2.725 4.691 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -3.952 4.150 3.697 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -6.841 4.617 2.737 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -5.419 4.665 1.667 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -6.777 3.576 1.294 1.00 3.88 H new ATOM 284 N ARG A 17 -5.535 2.681 -0.806 1.00 1.58 N ATOM 285 CA ARG A 17 -6.239 3.486 -1.795 1.00 2.19 C ATOM 286 C ARG A 17 -7.264 2.628 -2.528 1.00 1.89 C ATOM 287 O ARG A 17 -8.329 3.104 -2.928 1.00 2.35 O ATOM 288 CB ARG A 17 -5.234 4.071 -2.787 1.00 2.89 C ATOM 289 CG ARG A 17 -5.845 4.976 -3.841 1.00 3.35 C ATOM 290 CD ARG A 17 -4.794 5.426 -4.844 1.00 4.06 C ATOM 291 NE ARG A 17 -3.683 6.127 -4.197 1.00 4.71 N ATOM 292 CZ ARG A 17 -3.768 7.352 -3.684 1.00 5.51 C ATOM 293 NH1 ARG A 17 -4.875 8.061 -3.837 1.00 5.81 N ATOM 294 NH2 ARG A 17 -2.735 7.877 -3.046 1.00 6.32 N ATOM 0 H ARG A 17 -4.518 2.728 -0.873 1.00 1.58 H new ATOM 0 HA ARG A 17 -6.760 4.301 -1.293 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -4.482 4.634 -2.234 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -4.716 3.252 -3.286 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -6.646 4.449 -4.359 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -6.294 5.847 -3.363 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -4.411 4.559 -5.382 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -5.255 6.081 -5.583 1.00 4.06 H new ATOM 0 HE ARG A 17 -2.786 5.645 -4.136 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -5.665 7.669 -4.349 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -4.938 9.000 -3.443 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -1.872 7.343 -2.947 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -2.802 8.816 -2.653 1.00 6.32 H new ATOM 308 N ILE A 18 -6.924 1.356 -2.695 1.00 1.49 N ATOM 309 CA ILE A 18 -7.792 0.400 -3.368 1.00 1.87 C ATOM 310 C ILE A 18 -8.806 -0.199 -2.391 1.00 1.67 C ATOM 311 O ILE A 18 -9.919 -0.559 -2.774 1.00 2.25 O ATOM 312 CB ILE A 18 -6.976 -0.738 -4.018 1.00 2.26 C ATOM 313 CG1 ILE A 18 -5.958 -0.160 -5.008 1.00 2.76 C ATOM 314 CG2 ILE A 18 -7.902 -1.728 -4.715 1.00 3.01 C ATOM 315 CD1 ILE A 18 -5.065 -1.205 -5.646 1.00 3.38 C ATOM 0 H ILE A 18 -6.042 0.960 -2.369 1.00 1.49 H new ATOM 0 HA ILE A 18 -8.323 0.943 -4.150 1.00 1.87 H new ATOM 0 HB ILE A 18 -6.435 -1.271 -3.236 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -6.492 0.376 -5.792 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -5.335 0.570 -4.490 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -7.310 -2.523 -5.168 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -8.590 -2.157 -3.987 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -8.469 -1.212 -5.490 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -4.372 -0.720 -6.334 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -4.503 -1.725 -4.871 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -5.677 -1.922 -6.193 1.00 3.38 H new ATOM 327 N MET A 19 -8.411 -0.311 -1.128 1.00 1.23 N ATOM 328 CA MET A 19 -9.278 -0.877 -0.102 1.00 1.79 C ATOM 329 C MET A 19 -10.605 -0.126 -0.011 1.00 2.13 C ATOM 330 O MET A 19 -11.676 -0.733 -0.048 1.00 2.78 O ATOM 331 CB MET A 19 -8.581 -0.861 1.263 1.00 2.11 C ATOM 332 CG MET A 19 -7.394 -1.807 1.361 1.00 2.73 C ATOM 333 SD MET A 19 -6.574 -1.723 2.966 1.00 3.57 S ATOM 334 CE MET A 19 -5.273 -2.934 2.752 1.00 4.32 C ATOM 0 H MET A 19 -7.495 -0.017 -0.790 1.00 1.23 H new ATOM 0 HA MET A 19 -9.487 -1.908 -0.387 1.00 1.79 H new ATOM 0 HB2 MET A 19 -8.243 0.153 1.475 1.00 2.11 H new ATOM 0 HB3 MET A 19 -9.306 -1.123 2.033 1.00 2.11 H new ATOM 0 HG2 MET A 19 -7.731 -2.828 1.182 1.00 2.73 H new ATOM 0 HG3 MET A 19 -6.676 -1.566 0.577 1.00 2.73 H new ATOM 0 HE1 MET A 19 -4.913 -3.257 3.729 1.00 4.32 H new ATOM 0 HE2 MET A 19 -5.662 -3.793 2.206 1.00 4.32 H new ATOM 0 HE3 MET A 19 -4.451 -2.490 2.191 1.00 4.32 H new ATOM 344 N ARG A 20 -10.538 1.191 0.115 1.00 2.15 N ATOM 345 CA ARG A 20 -11.746 2.003 0.227 1.00 2.94 C ATOM 346 C ARG A 20 -12.832 1.531 -0.743 1.00 3.25 C ATOM 347 O ARG A 20 -14.028 1.705 -0.481 1.00 3.90 O ATOM 348 CB ARG A 20 -11.429 3.486 0.005 1.00 3.50 C ATOM 349 CG ARG A 20 -10.844 3.801 -1.360 1.00 4.14 C ATOM 350 CD ARG A 20 -10.458 5.268 -1.464 1.00 5.00 C ATOM 351 NE ARG A 20 -9.911 5.608 -2.775 1.00 5.53 N ATOM 352 CZ ARG A 20 -9.550 6.839 -3.127 1.00 6.35 C ATOM 353 NH1 ARG A 20 -9.662 7.835 -2.260 1.00 6.73 N ATOM 354 NH2 ARG A 20 -9.077 7.074 -4.343 1.00 7.07 N ATOM 0 H ARG A 20 -9.666 1.720 0.142 1.00 2.15 H new ATOM 0 HA ARG A 20 -12.131 1.881 1.240 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -12.343 4.065 0.138 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -10.728 3.815 0.773 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -9.967 3.178 -1.536 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -11.570 3.557 -2.136 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -11.334 5.886 -1.267 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -9.723 5.503 -0.694 1.00 5.00 H new ATOM 0 HE ARG A 20 -9.800 4.860 -3.459 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -10.025 7.657 -1.323 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -9.385 8.779 -2.529 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -8.989 6.310 -5.012 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -8.801 8.019 -4.609 1.00 7.07 H new ATOM 368 N LEU A 21 -12.419 0.921 -1.851 1.00 3.12 N ATOM 369 CA LEU A 21 -13.365 0.416 -2.840 1.00 3.84 C ATOM 370 C LEU A 21 -14.124 -0.809 -2.326 1.00 4.24 C ATOM 371 O LEU A 21 -13.940 -1.924 -2.811 1.00 5.01 O ATOM 372 CB LEU A 21 -12.674 0.090 -4.169 1.00 4.12 C ATOM 373 CG LEU A 21 -12.193 1.307 -4.971 1.00 4.38 C ATOM 374 CD1 LEU A 21 -10.889 1.856 -4.410 1.00 5.02 C ATOM 375 CD2 LEU A 21 -12.040 0.947 -6.442 1.00 4.86 C ATOM 0 H LEU A 21 -11.439 0.765 -2.085 1.00 3.12 H new ATOM 0 HA LEU A 21 -14.086 1.214 -3.016 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -11.818 -0.553 -3.967 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -13.364 -0.483 -4.788 1.00 4.12 H new ATOM 0 HG LEU A 21 -12.947 2.090 -4.883 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -10.574 2.717 -4.999 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -11.038 2.160 -3.374 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -10.120 1.085 -4.455 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -11.698 1.821 -6.997 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -11.311 0.143 -6.546 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -13.001 0.619 -6.838 1.00 4.86 H new ATOM 387 N LEU A 22 -15.001 -0.575 -1.357 1.00 4.08 N ATOM 388 CA LEU A 22 -15.843 -1.623 -0.781 1.00 4.88 C ATOM 389 C LEU A 22 -15.053 -2.675 0.007 1.00 5.28 C ATOM 390 O LEU A 22 -15.609 -3.699 0.400 1.00 6.01 O ATOM 391 CB LEU A 22 -16.661 -2.294 -1.892 1.00 5.46 C ATOM 392 CG LEU A 22 -17.827 -3.167 -1.419 1.00 6.32 C ATOM 393 CD1 LEU A 22 -18.786 -2.360 -0.552 1.00 6.78 C ATOM 394 CD2 LEU A 22 -18.559 -3.763 -2.613 1.00 7.00 C ATOM 0 H LEU A 22 -15.150 0.347 -0.946 1.00 4.08 H new ATOM 0 HA LEU A 22 -16.506 -1.140 -0.063 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -17.054 -1.518 -2.548 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -15.990 -2.909 -2.492 1.00 5.46 H new ATOM 0 HG LEU A 22 -17.426 -3.981 -0.816 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -19.607 -2.999 -0.226 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -18.255 -1.979 0.320 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -19.183 -1.525 -1.129 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -19.385 -4.381 -2.262 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -18.947 -2.960 -3.240 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -17.869 -4.375 -3.194 1.00 7.00 H new ATOM 406 N THR A 23 -13.778 -2.426 0.274 1.00 5.18 N ATOM 407 CA THR A 23 -12.985 -3.381 1.048 1.00 5.93 C ATOM 408 C THR A 23 -13.256 -3.202 2.540 1.00 6.53 C ATOM 409 O THR A 23 -12.343 -2.987 3.336 1.00 6.88 O ATOM 410 CB THR A 23 -11.474 -3.255 0.774 1.00 6.18 C ATOM 411 OG1 THR A 23 -11.239 -3.210 -0.640 1.00 6.08 O ATOM 412 CG2 THR A 23 -10.712 -4.430 1.374 1.00 6.65 C ATOM 0 H THR A 23 -13.276 -1.590 -0.025 1.00 5.18 H new ATOM 0 HA THR A 23 -13.291 -4.378 0.732 1.00 5.93 H new ATOM 0 HB THR A 23 -11.119 -2.335 1.238 1.00 6.18 H new ATOM 0 HG1 THR A 23 -11.437 -2.311 -0.976 1.00 6.08 H new ATOM 0 HG21 THR A 23 -9.648 -4.317 1.167 1.00 6.65 H new ATOM 0 HG22 THR A 23 -10.871 -4.455 2.452 1.00 6.65 H new ATOM 0 HG23 THR A 23 -11.071 -5.360 0.933 1.00 6.65 H new ATOM 420 N ARG A 24 -14.529 -3.285 2.907 1.00 6.98 N ATOM 421 CA ARG A 24 -14.949 -3.134 4.300 1.00 7.85 C ATOM 422 C ARG A 24 -14.357 -4.232 5.178 1.00 8.62 C ATOM 423 O ARG A 24 -14.257 -4.077 6.393 1.00 9.31 O ATOM 424 CB ARG A 24 -16.478 -3.162 4.402 1.00 8.36 C ATOM 425 CG ARG A 24 -17.159 -1.834 4.093 1.00 8.60 C ATOM 426 CD ARG A 24 -16.632 -1.193 2.818 1.00 9.15 C ATOM 427 NE ARG A 24 -17.601 -0.260 2.240 1.00 9.58 N ATOM 428 CZ ARG A 24 -17.300 0.663 1.332 1.00 10.04 C ATOM 429 NH1 ARG A 24 -16.035 0.884 1.003 1.00 10.14 N ATOM 430 NH2 ARG A 24 -18.262 1.387 0.778 1.00 10.63 N ATOM 0 H ARG A 24 -15.295 -3.457 2.256 1.00 6.98 H new ATOM 0 HA ARG A 24 -14.580 -2.172 4.655 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -16.861 -3.919 3.718 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -16.756 -3.472 5.409 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -18.233 -1.993 3.999 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -17.010 -1.150 4.928 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -15.703 -0.665 3.033 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -16.396 -1.970 2.091 1.00 9.15 H new ATOM 0 HE ARG A 24 -18.569 -0.322 2.554 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -15.291 0.345 1.447 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -15.806 1.593 0.306 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -19.234 1.236 1.048 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -18.030 2.095 0.081 1.00 10.63 H new ATOM 444 N LEU A 25 -13.988 -5.344 4.550 1.00 8.76 N ATOM 445 CA LEU A 25 -13.426 -6.490 5.262 1.00 9.72 C ATOM 446 C LEU A 25 -14.489 -7.132 6.155 1.00 10.28 C ATOM 447 O LEU A 25 -14.430 -6.950 7.390 1.00 10.67 O ATOM 448 CB LEU A 25 -12.199 -6.079 6.093 1.00 10.09 C ATOM 449 CG LEU A 25 -11.035 -5.482 5.297 1.00 10.22 C ATOM 450 CD1 LEU A 25 -9.900 -5.080 6.230 1.00 10.59 C ATOM 451 CD2 LEU A 25 -10.539 -6.469 4.248 1.00 10.43 C ATOM 452 OXT LEU A 25 -15.384 -7.809 5.605 1.00 10.54 O ATOM 0 H LEU A 25 -14.068 -5.477 3.542 1.00 8.76 H new ATOM 0 HA LEU A 25 -13.100 -7.222 4.524 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -12.515 -5.352 6.841 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -11.837 -6.954 6.632 1.00 10.09 H new ATOM 0 HG LEU A 25 -11.393 -4.589 4.785 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -9.082 -4.658 5.647 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -10.260 -4.337 6.941 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -9.545 -5.958 6.771 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -9.712 -6.026 3.693 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -10.199 -7.381 4.739 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -11.350 -6.707 3.560 1.00 10.43 H new TER 464 LEU A 25