USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 200 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 141:sc= -0.0656 (180deg=-1.87!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 95:sc= 0.0492 USER MOD Single : A 22 THR OG1 : rot -65:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 1.906 -0.225 -3.270 1.00 62.43 N ATOM 9 CA ILE A 2 2.942 0.298 -2.388 1.00 15.01 C ATOM 10 C ILE A 2 4.282 0.394 -3.109 1.00 32.40 C ATOM 11 O ILE A 2 5.171 1.135 -2.693 1.00 52.33 O ATOM 12 CB ILE A 2 3.108 -0.579 -1.133 1.00 31.01 C ATOM 13 CG1 ILE A 2 1.763 -0.753 -0.424 1.00 4.25 C ATOM 14 CG2 ILE A 2 4.135 0.033 -0.191 1.00 75.25 C ATOM 15 CD1 ILE A 2 1.138 0.553 0.014 1.00 0.12 C ATOM 0 HA ILE A 2 2.624 1.295 -2.085 1.00 15.01 H new ATOM 0 HB ILE A 2 3.465 -1.562 -1.439 1.00 31.01 H new ATOM 0 HG12 ILE A 2 1.074 -1.271 -1.091 1.00 4.25 H new ATOM 0 HG13 ILE A 2 1.901 -1.391 0.449 1.00 4.25 H new ATOM 0 HG21 ILE A 2 4.241 -0.598 0.691 1.00 75.25 H new ATOM 0 HG22 ILE A 2 5.096 0.110 -0.700 1.00 75.25 H new ATOM 0 HG23 ILE A 2 3.805 1.027 0.112 1.00 75.25 H new ATOM 0 HD11 ILE A 2 0.188 0.354 0.509 1.00 0.12 H new ATOM 0 HD12 ILE A 2 1.808 1.063 0.706 1.00 0.12 H new ATOM 0 HD13 ILE A 2 0.968 1.185 -0.857 1.00 0.12 H new ATOM 27 N GLY A 3 4.419 -0.362 -4.195 1.00 31.05 N ATOM 28 CA GLY A 3 5.653 -0.347 -4.958 1.00 1.22 C ATOM 29 C GLY A 3 6.027 1.045 -5.428 1.00 74.14 C ATOM 30 O GLY A 3 7.175 1.298 -5.795 1.00 35.41 O ATOM 0 H GLY A 3 3.697 -0.984 -4.559 1.00 31.05 H new ATOM 0 HA2 GLY A 3 6.460 -0.750 -4.346 1.00 1.22 H new ATOM 0 HA3 GLY A 3 5.550 -1.004 -5.822 1.00 1.22 H new ATOM 34 N LYS A 4 5.055 1.951 -5.420 1.00 51.14 N ATOM 35 CA LYS A 4 5.286 3.325 -5.850 1.00 0.22 C ATOM 36 C LYS A 4 5.920 4.146 -4.731 1.00 31.40 C ATOM 37 O LYS A 4 6.774 4.995 -4.979 1.00 45.45 O ATOM 38 CB LYS A 4 3.970 3.972 -6.289 1.00 4.24 C ATOM 39 CG LYS A 4 2.977 4.159 -5.155 1.00 52.21 C ATOM 40 CD LYS A 4 3.071 5.552 -4.555 1.00 54.24 C ATOM 41 CE LYS A 4 2.478 5.597 -3.155 1.00 44.32 C ATOM 42 NZ LYS A 4 1.034 5.959 -3.175 1.00 40.02 N ATOM 0 H LYS A 4 4.099 1.758 -5.120 1.00 51.14 H new ATOM 0 HA LYS A 4 5.973 3.304 -6.696 1.00 0.22 H new ATOM 0 HB2 LYS A 4 4.184 4.942 -6.738 1.00 4.24 H new ATOM 0 HB3 LYS A 4 3.513 3.356 -7.064 1.00 4.24 H new ATOM 0 HG2 LYS A 4 1.966 3.988 -5.524 1.00 52.21 H new ATOM 0 HG3 LYS A 4 3.163 3.415 -4.381 1.00 52.21 H new ATOM 0 HD2 LYS A 4 4.115 5.864 -4.519 1.00 54.24 H new ATOM 0 HD3 LYS A 4 2.548 6.261 -5.196 1.00 54.24 H new ATOM 0 HE2 LYS A 4 2.602 4.625 -2.677 1.00 44.32 H new ATOM 0 HE3 LYS A 4 3.026 6.321 -2.552 1.00 44.32 H new ATOM 0 HZ1 LYS A 4 0.668 5.979 -2.202 1.00 40.02 H new ATOM 0 HZ2 LYS A 4 0.917 6.897 -3.608 1.00 40.02 H new ATOM 0 HZ3 LYS A 4 0.507 5.254 -3.729 1.00 40.02 H new ATOM 56 N ALA A 5 5.496 3.884 -3.499 1.00 4.03 N ATOM 57 CA ALA A 5 6.026 4.596 -2.342 1.00 35.21 C ATOM 58 C ALA A 5 7.369 4.018 -1.909 1.00 51.33 C ATOM 59 O ALA A 5 8.278 4.755 -1.525 1.00 43.03 O ATOM 60 CB ALA A 5 5.032 4.545 -1.191 1.00 33.20 C ATOM 0 H ALA A 5 4.788 3.185 -3.276 1.00 4.03 H new ATOM 0 HA ALA A 5 6.183 5.636 -2.627 1.00 35.21 H new ATOM 0 HB1 ALA A 5 5.440 5.080 -0.334 1.00 33.20 H new ATOM 0 HB2 ALA A 5 4.096 5.011 -1.498 1.00 33.20 H new ATOM 0 HB3 ALA A 5 4.847 3.507 -0.916 1.00 33.20 H new ATOM 66 N LEU A 6 7.487 2.697 -1.973 1.00 65.30 N ATOM 67 CA LEU A 6 8.721 2.020 -1.587 1.00 33.30 C ATOM 68 C LEU A 6 9.813 2.242 -2.628 1.00 50.41 C ATOM 69 O LEU A 6 11.000 2.083 -2.343 1.00 30.14 O ATOM 70 CB LEU A 6 8.469 0.522 -1.408 1.00 33.40 C ATOM 71 CG LEU A 6 9.145 -0.134 -0.203 1.00 40.42 C ATOM 72 CD1 LEU A 6 10.635 0.170 -0.197 1.00 62.03 C ATOM 73 CD2 LEU A 6 8.498 0.335 1.092 1.00 41.41 C ATOM 0 H LEU A 6 6.744 2.073 -2.288 1.00 65.30 H new ATOM 0 HA LEU A 6 9.057 2.442 -0.640 1.00 33.30 H new ATOM 0 HB2 LEU A 6 7.394 0.362 -1.328 1.00 33.40 H new ATOM 0 HB3 LEU A 6 8.801 0.008 -2.310 1.00 33.40 H new ATOM 0 HG LEU A 6 9.015 -1.213 -0.280 1.00 40.42 H new ATOM 0 HD11 LEU A 6 11.100 -0.305 0.667 1.00 62.03 H new ATOM 0 HD12 LEU A 6 11.089 -0.215 -1.110 1.00 62.03 H new ATOM 0 HD13 LEU A 6 10.786 1.248 -0.144 1.00 62.03 H new ATOM 0 HD21 LEU A 6 8.992 -0.142 1.939 1.00 41.41 H new ATOM 0 HD22 LEU A 6 8.597 1.417 1.177 1.00 41.41 H new ATOM 0 HD23 LEU A 6 7.442 0.066 1.089 1.00 41.41 H new ATOM 85 N LYS A 7 9.404 2.614 -3.837 1.00 4.15 N ATOM 86 CA LYS A 7 10.347 2.863 -4.921 1.00 22.24 C ATOM 87 C LYS A 7 10.974 4.247 -4.790 1.00 13.42 C ATOM 88 O LYS A 7 12.119 4.462 -5.188 1.00 13.40 O ATOM 89 CB LYS A 7 9.645 2.735 -6.274 1.00 52.13 C ATOM 90 CG LYS A 7 10.514 3.143 -7.451 1.00 70.43 C ATOM 91 CD LYS A 7 9.733 3.123 -8.755 1.00 31.54 C ATOM 92 CE LYS A 7 9.168 1.740 -9.045 1.00 4.32 C ATOM 93 NZ LYS A 7 8.397 1.712 -10.318 1.00 52.41 N ATOM 0 H LYS A 7 8.425 2.750 -4.090 1.00 4.15 H new ATOM 0 HA LYS A 7 11.140 2.118 -4.858 1.00 22.24 H new ATOM 0 HB2 LYS A 7 9.324 1.702 -6.411 1.00 52.13 H new ATOM 0 HB3 LYS A 7 8.745 3.350 -6.267 1.00 52.13 H new ATOM 0 HG2 LYS A 7 10.913 4.143 -7.280 1.00 70.43 H new ATOM 0 HG3 LYS A 7 11.367 2.468 -7.526 1.00 70.43 H new ATOM 0 HD2 LYS A 7 8.919 3.846 -8.704 1.00 31.54 H new ATOM 0 HD3 LYS A 7 10.383 3.431 -9.574 1.00 31.54 H new ATOM 0 HE2 LYS A 7 9.983 1.018 -9.098 1.00 4.32 H new ATOM 0 HE3 LYS A 7 8.523 1.432 -8.223 1.00 4.32 H new ATOM 0 HZ1 LYS A 7 8.029 0.753 -10.480 1.00 52.41 H new ATOM 0 HZ2 LYS A 7 7.604 2.382 -10.258 1.00 52.41 H new ATOM 0 HZ3 LYS A 7 9.019 1.982 -11.107 1.00 52.41 H new ATOM 107 N LYS A 8 10.217 5.184 -4.228 1.00 74.30 N ATOM 108 CA LYS A 8 10.698 6.547 -4.042 1.00 12.45 C ATOM 109 C LYS A 8 11.943 6.569 -3.161 1.00 44.23 C ATOM 110 O LYS A 8 12.765 7.481 -3.255 1.00 31.42 O ATOM 111 CB LYS A 8 9.603 7.415 -3.416 1.00 43.45 C ATOM 112 CG LYS A 8 9.575 7.360 -1.899 1.00 25.21 C ATOM 113 CD LYS A 8 8.184 7.637 -1.356 1.00 53.51 C ATOM 114 CE LYS A 8 8.064 7.232 0.105 1.00 41.20 C ATOM 115 NZ LYS A 8 6.649 7.244 0.570 1.00 44.50 N ATOM 0 H LYS A 8 9.267 5.023 -3.893 1.00 74.30 H new ATOM 0 HA LYS A 8 10.959 6.950 -5.020 1.00 12.45 H new ATOM 0 HB2 LYS A 8 9.746 8.449 -3.731 1.00 43.45 H new ATOM 0 HB3 LYS A 8 8.634 7.096 -3.801 1.00 43.45 H new ATOM 0 HG2 LYS A 8 9.908 6.378 -1.564 1.00 25.21 H new ATOM 0 HG3 LYS A 8 10.276 8.090 -1.495 1.00 25.21 H new ATOM 0 HD2 LYS A 8 7.956 8.698 -1.460 1.00 53.51 H new ATOM 0 HD3 LYS A 8 7.447 7.093 -1.947 1.00 53.51 H new ATOM 0 HE2 LYS A 8 8.482 6.235 0.241 1.00 41.20 H new ATOM 0 HE3 LYS A 8 8.654 7.912 0.720 1.00 41.20 H new ATOM 0 HZ1 LYS A 8 6.485 6.435 1.203 1.00 44.50 H new ATOM 0 HZ2 LYS A 8 6.459 8.129 1.082 1.00 44.50 H new ATOM 0 HZ3 LYS A 8 6.013 7.176 -0.250 1.00 44.50 H new ATOM 129 N ALA A 9 12.077 5.559 -2.308 1.00 1.21 N ATOM 130 CA ALA A 9 13.224 5.461 -1.414 1.00 2.21 C ATOM 131 C ALA A 9 14.529 5.388 -2.200 1.00 54.55 C ATOM 132 O ALA A 9 15.594 5.736 -1.690 1.00 52.23 O ATOM 133 CB ALA A 9 13.084 4.248 -0.507 1.00 22.32 C ATOM 0 H ALA A 9 11.405 4.797 -2.217 1.00 1.21 H new ATOM 0 HA ALA A 9 13.251 6.360 -0.799 1.00 2.21 H new ATOM 0 HB1 ALA A 9 13.948 4.187 0.155 1.00 22.32 H new ATOM 0 HB2 ALA A 9 12.176 4.342 0.089 1.00 22.32 H new ATOM 0 HB3 ALA A 9 13.028 3.344 -1.114 1.00 22.32 H new ATOM 139 N LYS A 10 14.439 4.934 -3.446 1.00 35.33 N ATOM 140 CA LYS A 10 15.611 4.815 -4.304 1.00 41.32 C ATOM 141 C LYS A 10 16.343 6.149 -4.412 1.00 43.11 C ATOM 142 O LYS A 10 17.566 6.189 -4.553 1.00 73.45 O ATOM 143 CB LYS A 10 15.202 4.332 -5.697 1.00 60.13 C ATOM 144 CG LYS A 10 14.512 5.397 -6.532 1.00 71.43 C ATOM 145 CD LYS A 10 13.662 4.780 -7.631 1.00 25.00 C ATOM 146 CE LYS A 10 14.424 4.700 -8.945 1.00 74.24 C ATOM 147 NZ LYS A 10 13.668 3.938 -9.978 1.00 64.21 N ATOM 0 H LYS A 10 13.565 4.642 -3.884 1.00 35.33 H new ATOM 0 HA LYS A 10 16.285 4.085 -3.857 1.00 41.32 H new ATOM 0 HB2 LYS A 10 16.089 3.985 -6.227 1.00 60.13 H new ATOM 0 HB3 LYS A 10 14.536 3.475 -5.594 1.00 60.13 H new ATOM 0 HG2 LYS A 10 13.885 6.015 -5.889 1.00 71.43 H new ATOM 0 HG3 LYS A 10 15.260 6.055 -6.975 1.00 71.43 H new ATOM 0 HD2 LYS A 10 13.346 3.781 -7.331 1.00 25.00 H new ATOM 0 HD3 LYS A 10 12.757 5.372 -7.769 1.00 25.00 H new ATOM 0 HE2 LYS A 10 14.625 5.707 -9.311 1.00 74.24 H new ATOM 0 HE3 LYS A 10 15.390 4.224 -8.777 1.00 74.24 H new ATOM 0 HZ1 LYS A 10 14.220 3.906 -10.859 1.00 64.21 H new ATOM 0 HZ2 LYS A 10 13.498 2.969 -9.640 1.00 64.21 H new ATOM 0 HZ3 LYS A 10 12.757 4.406 -10.157 1.00 64.21 H new ATOM 161 N LYS A 11 15.589 7.240 -4.343 1.00 55.41 N ATOM 162 CA LYS A 11 16.165 8.577 -4.430 1.00 61.21 C ATOM 163 C LYS A 11 16.969 8.905 -3.176 1.00 12.30 C ATOM 164 O LYS A 11 17.886 9.724 -3.212 1.00 24.02 O ATOM 165 CB LYS A 11 15.062 9.619 -4.629 1.00 71.31 C ATOM 166 CG LYS A 11 15.578 10.971 -5.088 1.00 43.32 C ATOM 167 CD LYS A 11 15.235 12.066 -4.092 1.00 41.54 C ATOM 168 CE LYS A 11 15.890 11.817 -2.742 1.00 41.54 C ATOM 169 NZ LYS A 11 15.489 12.838 -1.735 1.00 3.21 N ATOM 0 H LYS A 11 14.576 7.225 -4.227 1.00 55.41 H new ATOM 0 HA LYS A 11 16.837 8.601 -5.288 1.00 61.21 H new ATOM 0 HB2 LYS A 11 14.348 9.244 -5.362 1.00 71.31 H new ATOM 0 HB3 LYS A 11 14.520 9.746 -3.692 1.00 71.31 H new ATOM 0 HG2 LYS A 11 16.659 10.923 -5.220 1.00 43.32 H new ATOM 0 HG3 LYS A 11 15.149 11.214 -6.060 1.00 43.32 H new ATOM 0 HD2 LYS A 11 15.560 13.030 -4.483 1.00 41.54 H new ATOM 0 HD3 LYS A 11 14.153 12.121 -3.968 1.00 41.54 H new ATOM 0 HE2 LYS A 11 15.616 10.825 -2.383 1.00 41.54 H new ATOM 0 HE3 LYS A 11 16.974 11.826 -2.857 1.00 41.54 H new ATOM 0 HZ1 LYS A 11 15.956 12.634 -0.829 1.00 3.21 H new ATOM 0 HZ2 LYS A 11 15.773 13.782 -2.066 1.00 3.21 H new ATOM 0 HZ3 LYS A 11 14.457 12.812 -1.606 1.00 3.21 H new ATOM 190 N ILE A 13 18.908 6.912 -1.720 1.00 61.40 N ATOM 191 CA ILE A 13 20.046 6.002 -1.679 1.00 62.14 C ATOM 192 C ILE A 13 21.283 6.693 -1.115 1.00 13.11 C ATOM 193 O ILE A 13 22.018 6.117 -0.315 1.00 23.40 O ATOM 194 CB ILE A 13 20.375 5.449 -3.079 1.00 20.33 C ATOM 195 CG1 ILE A 13 21.630 4.574 -3.024 1.00 15.54 C ATOM 196 CG2 ILE A 13 20.560 6.589 -4.069 1.00 25.12 C ATOM 197 CD1 ILE A 13 22.894 5.307 -3.413 1.00 3.33 C ATOM 0 HA ILE A 13 19.765 5.175 -1.027 1.00 62.14 H new ATOM 0 HB ILE A 13 19.541 4.834 -3.416 1.00 20.33 H new ATOM 0 HG12 ILE A 13 21.744 4.180 -2.014 1.00 15.54 H new ATOM 0 HG13 ILE A 13 21.497 3.719 -3.687 1.00 15.54 H new ATOM 0 HG21 ILE A 13 20.792 6.182 -5.053 1.00 25.12 H new ATOM 0 HG22 ILE A 13 19.642 7.174 -4.125 1.00 25.12 H new ATOM 0 HG23 ILE A 13 21.379 7.228 -3.739 1.00 25.12 H new ATOM 0 HD11 ILE A 13 23.743 4.626 -3.351 1.00 3.33 H new ATOM 0 HD12 ILE A 13 22.800 5.678 -4.434 1.00 3.33 H new ATOM 0 HD13 ILE A 13 23.052 6.146 -2.735 1.00 3.33 H new ATOM 209 N GLY A 14 21.504 7.935 -1.536 1.00 64.43 N ATOM 210 CA GLY A 14 22.652 8.685 -1.061 1.00 52.53 C ATOM 211 C GLY A 14 22.698 8.778 0.451 1.00 43.30 C ATOM 212 O GLY A 14 23.753 9.030 1.032 1.00 44.41 O ATOM 0 H GLY A 14 20.909 8.435 -2.197 1.00 64.43 H new ATOM 0 HA2 GLY A 14 23.566 8.212 -1.421 1.00 52.53 H new ATOM 0 HA3 GLY A 14 22.626 9.690 -1.483 1.00 52.53 H new ATOM 216 N ALA A 15 21.551 8.576 1.090 1.00 32.32 N ATOM 217 CA ALA A 15 21.465 8.638 2.544 1.00 60.40 C ATOM 218 C ALA A 15 21.902 7.320 3.176 1.00 11.52 C ATOM 219 O ALA A 15 22.258 7.273 4.354 1.00 55.31 O ATOM 220 CB ALA A 15 20.048 8.988 2.975 1.00 64.34 C ATOM 0 H ALA A 15 20.668 8.368 0.624 1.00 32.32 H new ATOM 0 HA ALA A 15 22.141 9.419 2.890 1.00 60.40 H new ATOM 0 HB1 ALA A 15 19.999 9.031 4.063 1.00 64.34 H new ATOM 0 HB2 ALA A 15 19.771 9.957 2.561 1.00 64.34 H new ATOM 0 HB3 ALA A 15 19.358 8.227 2.610 1.00 64.34 H new ATOM 226 N VAL A 16 21.872 6.252 2.386 1.00 21.45 N ATOM 227 CA VAL A 16 22.266 4.933 2.869 1.00 15.21 C ATOM 228 C VAL A 16 23.760 4.879 3.164 1.00 43.43 C ATOM 229 O VAL A 16 24.248 3.937 3.789 1.00 35.24 O ATOM 230 CB VAL A 16 21.915 3.834 1.849 1.00 54.23 C ATOM 231 CG1 VAL A 16 22.149 2.455 2.447 1.00 55.41 C ATOM 232 CG2 VAL A 16 20.475 3.984 1.379 1.00 24.42 C ATOM 0 H VAL A 16 21.579 6.274 1.409 1.00 21.45 H new ATOM 0 HA VAL A 16 21.711 4.755 3.790 1.00 15.21 H new ATOM 0 HB VAL A 16 22.569 3.943 0.984 1.00 54.23 H new ATOM 0 HG11 VAL A 16 21.895 1.692 1.711 1.00 55.41 H new ATOM 0 HG12 VAL A 16 23.197 2.354 2.729 1.00 55.41 H new ATOM 0 HG13 VAL A 16 21.522 2.330 3.330 1.00 55.41 H new ATOM 0 HG21 VAL A 16 20.244 3.199 0.659 1.00 24.42 H new ATOM 0 HG22 VAL A 16 19.803 3.902 2.233 1.00 24.42 H new ATOM 0 HG23 VAL A 16 20.346 4.958 0.908 1.00 24.42 H new ATOM 242 N LEU A 17 24.484 5.897 2.710 1.00 61.54 N ATOM 243 CA LEU A 17 25.925 5.966 2.925 1.00 43.33 C ATOM 244 C LEU A 17 26.292 7.183 3.769 1.00 35.30 C ATOM 245 O LEU A 17 27.325 7.200 4.438 1.00 31.41 O ATOM 246 CB LEU A 17 26.659 6.023 1.584 1.00 71.44 C ATOM 247 CG LEU A 17 28.159 6.309 1.651 1.00 44.12 C ATOM 248 CD1 LEU A 17 28.866 5.260 2.495 1.00 31.12 C ATOM 249 CD2 LEU A 17 28.756 6.360 0.252 1.00 53.53 C ATOM 0 H LEU A 17 24.097 6.685 2.191 1.00 61.54 H new ATOM 0 HA LEU A 17 26.230 5.068 3.462 1.00 43.33 H new ATOM 0 HB2 LEU A 17 26.514 5.072 1.072 1.00 71.44 H new ATOM 0 HB3 LEU A 17 26.190 6.791 0.969 1.00 71.44 H new ATOM 0 HG LEU A 17 28.302 7.282 2.122 1.00 44.12 H new ATOM 0 HD11 LEU A 17 29.933 5.480 2.531 1.00 31.12 H new ATOM 0 HD12 LEU A 17 28.459 5.272 3.506 1.00 31.12 H new ATOM 0 HD13 LEU A 17 28.714 4.275 2.054 1.00 31.12 H new ATOM 0 HD21 LEU A 17 29.824 6.565 0.320 1.00 53.53 H new ATOM 0 HD22 LEU A 17 28.601 5.402 -0.245 1.00 53.53 H new ATOM 0 HD23 LEU A 17 28.271 7.150 -0.322 1.00 53.53 H new ATOM 261 N LYS A 18 25.436 8.199 3.735 1.00 4.20 N ATOM 262 CA LYS A 18 25.667 9.419 4.499 1.00 12.33 C ATOM 263 C LYS A 18 25.613 9.141 5.998 1.00 33.10 C ATOM 264 O LYS A 18 26.473 9.592 6.755 1.00 71.53 O ATOM 265 CB LYS A 18 24.629 10.481 4.129 1.00 14.02 C ATOM 266 CG LYS A 18 25.139 11.905 4.266 1.00 23.14 C ATOM 267 CD LYS A 18 24.476 12.834 3.264 1.00 13.30 C ATOM 268 CE LYS A 18 22.964 12.844 3.429 1.00 13.23 C ATOM 269 NZ LYS A 18 22.306 13.768 2.464 1.00 62.01 N ATOM 0 H LYS A 18 24.576 8.201 3.186 1.00 4.20 H new ATOM 0 HA LYS A 18 26.662 9.790 4.252 1.00 12.33 H new ATOM 0 HB2 LYS A 18 24.305 10.318 3.101 1.00 14.02 H new ATOM 0 HB3 LYS A 18 23.752 10.356 4.764 1.00 14.02 H new ATOM 0 HG2 LYS A 18 24.949 12.264 5.277 1.00 23.14 H new ATOM 0 HG3 LYS A 18 26.219 11.921 4.119 1.00 23.14 H new ATOM 0 HD2 LYS A 18 24.864 13.845 3.391 1.00 13.30 H new ATOM 0 HD3 LYS A 18 24.731 12.520 2.252 1.00 13.30 H new ATOM 0 HE2 LYS A 18 22.577 11.835 3.287 1.00 13.23 H new ATOM 0 HE3 LYS A 18 22.712 13.142 4.447 1.00 13.23 H new ATOM 0 HZ1 LYS A 18 21.276 13.746 2.609 1.00 62.01 H new ATOM 0 HZ2 LYS A 18 22.656 14.735 2.616 1.00 62.01 H new ATOM 0 HZ3 LYS A 18 22.525 13.469 1.492 1.00 62.01 H new ATOM 283 N VAL A 19 24.597 8.395 6.421 1.00 61.55 N ATOM 284 CA VAL A 19 24.433 8.054 7.829 1.00 74.24 C ATOM 285 C VAL A 19 25.217 6.796 8.185 1.00 4.30 C ATOM 286 O VAL A 19 25.689 6.644 9.313 1.00 75.11 O ATOM 287 CB VAL A 19 22.950 7.838 8.184 1.00 14.34 C ATOM 288 CG1 VAL A 19 22.202 9.163 8.185 1.00 44.25 C ATOM 289 CG2 VAL A 19 22.308 6.855 7.218 1.00 73.24 C ATOM 0 H VAL A 19 23.875 8.015 5.808 1.00 61.55 H new ATOM 0 HA VAL A 19 24.819 8.895 8.405 1.00 74.24 H new ATOM 0 HB VAL A 19 22.893 7.415 9.187 1.00 14.34 H new ATOM 0 HG11 VAL A 19 21.156 8.990 8.438 1.00 44.25 H new ATOM 0 HG12 VAL A 19 22.648 9.832 8.921 1.00 44.25 H new ATOM 0 HG13 VAL A 19 22.266 9.618 7.196 1.00 44.25 H new ATOM 0 HG21 VAL A 19 21.260 6.715 7.484 1.00 73.24 H new ATOM 0 HG22 VAL A 19 22.375 7.246 6.203 1.00 73.24 H new ATOM 0 HG23 VAL A 19 22.828 5.898 7.273 1.00 73.24 H new ATOM 299 N LEU A 20 25.355 5.897 7.217 1.00 51.32 N ATOM 300 CA LEU A 20 26.084 4.651 7.427 1.00 11.35 C ATOM 301 C LEU A 20 27.476 4.923 7.988 1.00 44.24 C ATOM 302 O LEU A 20 28.079 4.062 8.630 1.00 14.20 O ATOM 303 CB LEU A 20 26.193 3.873 6.115 1.00 34.11 C ATOM 304 CG LEU A 20 25.413 2.559 6.047 1.00 12.43 C ATOM 305 CD1 LEU A 20 26.051 1.513 6.947 1.00 31.33 C ATOM 306 CD2 LEU A 20 23.958 2.782 6.434 1.00 51.32 C ATOM 0 H LEU A 20 24.971 6.008 6.278 1.00 51.32 H new ATOM 0 HA LEU A 20 25.531 4.053 8.151 1.00 11.35 H new ATOM 0 HB2 LEU A 20 25.852 4.517 5.304 1.00 34.11 H new ATOM 0 HB3 LEU A 20 27.245 3.658 5.930 1.00 34.11 H new ATOM 0 HG LEU A 20 25.443 2.193 5.021 1.00 12.43 H new ATOM 0 HD11 LEU A 20 25.483 0.585 6.886 1.00 31.33 H new ATOM 0 HD12 LEU A 20 27.077 1.332 6.625 1.00 31.33 H new ATOM 0 HD13 LEU A 20 26.052 1.871 7.977 1.00 31.33 H new ATOM 0 HD21 LEU A 20 23.418 1.837 6.380 1.00 51.32 H new ATOM 0 HD22 LEU A 20 23.908 3.171 7.451 1.00 51.32 H new ATOM 0 HD23 LEU A 20 23.505 3.498 5.749 1.00 51.32 H new ATOM 318 N THR A 21 27.983 6.128 7.742 1.00 71.43 N ATOM 319 CA THR A 21 29.304 6.514 8.222 1.00 74.11 C ATOM 320 C THR A 21 29.335 6.589 9.744 1.00 31.21 C ATOM 321 O THR A 21 30.377 6.377 10.366 1.00 54.01 O ATOM 322 CB THR A 21 29.736 7.874 7.643 1.00 0.33 C ATOM 323 OG1 THR A 21 29.274 8.002 6.294 1.00 31.00 O ATOM 324 CG2 THR A 21 31.250 8.023 7.682 1.00 35.44 C ATOM 0 H THR A 21 27.498 6.853 7.213 1.00 71.43 H new ATOM 0 HA THR A 21 30.000 5.746 7.885 1.00 74.11 H new ATOM 0 HB THR A 21 29.293 8.661 8.254 1.00 0.33 H new ATOM 0 HG1 THR A 21 28.423 8.488 6.284 1.00 31.00 H new ATOM 0 HG21 THR A 21 31.531 8.991 7.268 1.00 35.44 H new ATOM 0 HG22 THR A 21 31.596 7.955 8.713 1.00 35.44 H new ATOM 0 HG23 THR A 21 31.709 7.229 7.093 1.00 35.44 H new ATOM 332 N THR A 22 28.186 6.891 10.341 1.00 10.20 N ATOM 333 CA THR A 22 28.082 6.994 11.791 1.00 0.50 C ATOM 334 C THR A 22 28.646 5.753 12.473 1.00 40.15 C ATOM 335 O THR A 22 29.247 5.839 13.542 1.00 3.44 O ATOM 336 CB THR A 22 26.621 7.192 12.237 1.00 72.22 C ATOM 337 OG1 THR A 22 25.831 6.064 11.841 1.00 5.54 O ATOM 338 CG2 THR A 22 26.038 8.462 11.635 1.00 62.52 C ATOM 0 H THR A 22 27.314 7.069 9.842 1.00 10.20 H new ATOM 0 HA THR A 22 28.666 7.865 12.088 1.00 0.50 H new ATOM 0 HB THR A 22 26.605 7.284 13.323 1.00 72.22 H new ATOM 0 HG1 THR A 22 25.796 6.017 10.863 1.00 5.54 H new ATOM 0 HG21 THR A 22 25.006 8.580 11.964 1.00 62.52 H new ATOM 0 HG22 THR A 22 26.624 9.321 11.961 1.00 62.52 H new ATOM 0 HG23 THR A 22 26.066 8.395 10.547 1.00 62.52 H new ATOM 346 N GLY A 23 28.449 4.598 11.845 1.00 35.50 N ATOM 347 CA GLY A 23 28.945 3.354 12.406 1.00 15.41 C ATOM 348 C GLY A 23 30.120 2.796 11.629 1.00 71.21 C ATOM 349 O GLY A 23 30.819 1.900 12.104 1.00 34.42 O ATOM 0 H GLY A 23 27.955 4.501 10.958 1.00 35.50 H new ATOM 0 HA2 GLY A 23 29.243 3.519 13.441 1.00 15.41 H new ATOM 0 HA3 GLY A 23 28.140 2.619 12.420 1.00 15.41 H new ATOM 353 N LEU A 24 30.339 3.324 10.430 1.00 72.12 N ATOM 354 CA LEU A 24 31.437 2.871 9.583 1.00 5.35 C ATOM 355 C LEU A 24 32.455 3.987 9.369 1.00 3.14 C ATOM 356 O LEU A 24 33.571 3.744 8.909 1.00 75.10 O ATOM 357 CB LEU A 24 30.902 2.388 8.234 1.00 23.14 C ATOM 358 CG LEU A 24 31.248 0.948 7.852 1.00 12.32 C ATOM 359 CD1 LEU A 24 32.753 0.778 7.717 1.00 50.54 C ATOM 360 CD2 LEU A 24 30.690 -0.025 8.880 1.00 30.04 C ATOM 0 H LEU A 24 29.771 4.066 10.022 1.00 72.12 H new ATOM 0 HA LEU A 24 31.934 2.042 10.087 1.00 5.35 H new ATOM 0 HB2 LEU A 24 29.817 2.491 8.238 1.00 23.14 H new ATOM 0 HB3 LEU A 24 31.282 3.051 7.456 1.00 23.14 H new ATOM 0 HG LEU A 24 30.790 0.729 6.887 1.00 12.32 H new ATOM 0 HD11 LEU A 24 32.980 -0.253 7.445 1.00 50.54 H new ATOM 0 HD12 LEU A 24 33.127 1.448 6.943 1.00 50.54 H new ATOM 0 HD13 LEU A 24 33.233 1.017 8.666 1.00 50.54 H new ATOM 0 HD21 LEU A 24 30.946 -1.045 8.592 1.00 30.04 H new ATOM 0 HD22 LEU A 24 31.118 0.194 9.858 1.00 30.04 H new ATOM 0 HD23 LEU A 24 29.606 0.078 8.927 1.00 30.04 H new