USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 150 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0339 USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot -21:sc= 0.474 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N TYR A 3 5.884 6.812 1.481 1.00 0.00 N ATOM 19 CA TYR A 3 4.468 7.016 1.227 1.00 0.00 C ATOM 20 C TYR A 3 4.102 6.600 -0.199 1.00 0.00 C ATOM 21 O TYR A 3 4.182 7.406 -1.125 1.00 0.00 O ATOM 22 CB TYR A 3 4.224 8.519 1.385 1.00 0.00 C ATOM 23 CG TYR A 3 5.198 9.210 2.341 1.00 0.00 C ATOM 24 CD1 TYR A 3 5.241 8.840 3.669 1.00 0.00 C ATOM 25 CD2 TYR A 3 6.034 10.204 1.874 1.00 0.00 C ATOM 26 CE1 TYR A 3 6.158 9.491 4.569 1.00 0.00 C ATOM 27 CE2 TYR A 3 6.952 10.854 2.773 1.00 0.00 C ATOM 28 CZ TYR A 3 6.969 10.466 4.077 1.00 0.00 C ATOM 29 OH TYR A 3 7.834 11.081 4.926 1.00 0.00 O ATOM 0 HA TYR A 3 3.865 6.420 1.912 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.294 8.993 0.406 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.207 8.676 1.743 1.00 0.00 H new ATOM 0 HD1 TYR A 3 4.587 8.062 4.034 1.00 0.00 H new ATOM 0 HD2 TYR A 3 6.000 10.494 0.834 1.00 0.00 H new ATOM 0 HE1 TYR A 3 6.201 9.211 5.611 1.00 0.00 H new ATOM 0 HE2 TYR A 3 7.612 11.632 2.420 1.00 0.00 H new ATOM 0 HH TYR A 3 8.350 11.755 4.436 1.00 0.00 H new ATOM 39 N THR A 4 3.709 5.342 -0.332 1.00 0.00 N ATOM 40 CA THR A 4 3.330 4.809 -1.630 1.00 0.00 C ATOM 41 C THR A 4 2.014 4.036 -1.526 1.00 0.00 C ATOM 42 O THR A 4 1.776 3.338 -0.542 1.00 0.00 O ATOM 43 CB THR A 4 4.493 3.961 -2.149 1.00 0.00 C ATOM 44 OG1 THR A 4 5.597 4.862 -2.173 1.00 0.00 O ATOM 45 CG2 THR A 4 4.312 3.555 -3.614 1.00 0.00 C ATOM 0 H THR A 4 3.645 4.676 0.438 1.00 0.00 H new ATOM 0 HA THR A 4 3.145 5.608 -2.347 1.00 0.00 H new ATOM 0 HB THR A 4 4.594 3.067 -1.533 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.395 4.393 -2.496 1.00 0.00 H new ATOM 0 HG21 THR A 4 5.164 2.955 -3.933 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.397 2.971 -3.720 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.245 4.449 -4.234 1.00 0.00 H new ATOM 53 N GLY A 5 1.193 4.188 -2.553 1.00 0.00 N ATOM 54 CA GLY A 5 -0.094 3.514 -2.590 1.00 0.00 C ATOM 55 C GLY A 5 -1.033 4.066 -1.517 1.00 0.00 C ATOM 56 O GLY A 5 -1.018 3.605 -0.376 1.00 0.00 O ATOM 0 H GLY A 5 1.394 4.769 -3.367 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.546 3.640 -3.574 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.047 2.444 -2.439 1.00 0.00 H new ATOM 60 N LEU A 6 -1.829 5.046 -1.920 1.00 0.00 N ATOM 61 CA LEU A 6 -2.774 5.666 -1.006 1.00 0.00 C ATOM 62 C LEU A 6 -4.092 5.923 -1.740 1.00 0.00 C ATOM 63 O LEU A 6 -4.542 7.065 -1.832 1.00 0.00 O ATOM 64 CB LEU A 6 -2.165 6.920 -0.376 1.00 0.00 C ATOM 65 CG LEU A 6 -2.647 7.263 1.035 1.00 0.00 C ATOM 66 CD1 LEU A 6 -1.740 8.310 1.684 1.00 0.00 C ATOM 67 CD2 LEU A 6 -4.113 7.701 1.023 1.00 0.00 C ATOM 0 H LEU A 6 -1.839 5.426 -2.867 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.997 4.997 -0.175 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.082 6.800 -0.349 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.376 7.769 -1.027 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.586 6.362 1.645 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.104 8.536 2.686 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.723 7.922 1.747 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.745 9.219 1.082 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.430 7.939 2.038 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.224 8.583 0.392 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.731 6.894 0.630 1.00 0.00 H new ATOM 79 N PRO A 7 -4.689 4.816 -2.256 1.00 0.00 N ATOM 80 CA PRO A 7 -5.945 4.911 -2.978 1.00 0.00 C ATOM 81 C PRO A 7 -7.115 5.135 -2.017 1.00 0.00 C ATOM 82 O PRO A 7 -8.176 5.606 -2.423 1.00 0.00 O ATOM 83 CB PRO A 7 -6.054 3.607 -3.752 1.00 0.00 C ATOM 84 CG PRO A 7 -5.092 2.641 -3.078 1.00 0.00 C ATOM 85 CD PRO A 7 -4.184 3.449 -2.166 1.00 0.00 C ATOM 0 HA PRO A 7 -5.977 5.765 -3.655 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.074 3.223 -3.728 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.792 3.752 -4.800 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.641 1.893 -2.505 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.505 2.104 -3.823 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.222 3.080 -1.141 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.144 3.389 -2.488 1.00 0.00 H new ATOM 93 N ASN A 8 -6.881 4.787 -0.761 1.00 0.00 N ATOM 94 CA ASN A 8 -7.901 4.944 0.262 1.00 0.00 C ATOM 95 C ASN A 8 -7.265 4.769 1.643 1.00 0.00 C ATOM 96 O ASN A 8 -7.503 5.571 2.545 1.00 0.00 O ATOM 97 CB ASN A 8 -9.000 3.889 0.111 1.00 0.00 C ATOM 98 CG ASN A 8 -10.125 4.123 1.119 1.00 0.00 C ATOM 99 OD1 ASN A 8 -10.261 3.424 2.111 1.00 0.00 O ATOM 100 ND2 ASN A 8 -10.925 5.140 0.813 1.00 0.00 N ATOM 0 H ASN A 8 -6.000 4.397 -0.428 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.336 5.937 0.153 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.402 3.920 -0.902 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.577 2.895 0.256 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -11.708 5.375 1.424 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -10.756 5.685 -0.032 1.00 0.00 H new ATOM 107 N LYS A 9 -6.468 3.718 1.764 1.00 0.00 N ATOM 108 CA LYS A 9 -5.796 3.428 3.018 1.00 0.00 C ATOM 109 C LYS A 9 -4.824 2.265 2.815 1.00 0.00 C ATOM 110 O LYS A 9 -5.116 1.331 2.069 1.00 0.00 O ATOM 111 CB LYS A 9 -6.819 3.189 4.131 1.00 0.00 C ATOM 112 CG LYS A 9 -7.808 2.088 3.739 1.00 0.00 C ATOM 113 CD LYS A 9 -7.453 0.764 4.419 1.00 0.00 C ATOM 114 CE LYS A 9 -8.378 -0.359 3.949 1.00 0.00 C ATOM 115 NZ LYS A 9 -8.062 -1.622 4.654 1.00 0.00 N ATOM 0 H LYS A 9 -6.273 3.056 1.013 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.204 4.285 3.340 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.304 2.910 5.050 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.360 4.112 4.337 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.818 2.385 4.019 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.803 1.958 2.657 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.418 0.504 4.198 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.530 0.875 5.501 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.416 -0.083 4.133 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.271 -0.500 2.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.700 -2.374 4.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.077 -1.892 4.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.187 -1.489 5.678 1.00 0.00 H new ATOM 128 N LYS A 10 -3.689 2.358 3.491 1.00 0.00 N ATOM 129 CA LYS A 10 -2.673 1.325 3.394 1.00 0.00 C ATOM 130 C LYS A 10 -3.300 0.051 2.824 1.00 0.00 C ATOM 131 O LYS A 10 -3.898 -0.733 3.558 1.00 0.00 O ATOM 132 CB LYS A 10 -1.986 1.119 4.746 1.00 0.00 C ATOM 133 CG LYS A 10 -3.012 0.831 5.844 1.00 0.00 C ATOM 134 CD LYS A 10 -2.976 1.912 6.926 1.00 0.00 C ATOM 135 CE LYS A 10 -4.026 1.642 8.004 1.00 0.00 C ATOM 136 NZ LYS A 10 -3.970 2.685 9.054 1.00 0.00 N ATOM 0 H LYS A 10 -3.450 3.134 4.109 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.885 1.630 2.705 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.280 0.291 4.677 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.411 2.008 5.005 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.010 0.780 5.409 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.808 -0.142 6.291 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.985 1.946 7.379 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.154 2.889 6.476 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.019 1.622 7.556 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.856 0.661 8.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.689 2.487 9.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.027 2.685 9.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.154 3.616 8.629 1.00 0.00 H new ATOM 149 N PRO A 11 -3.137 -0.120 1.484 1.00 0.00 N ATOM 150 CA PRO A 11 -3.680 -1.286 0.806 1.00 0.00 C ATOM 151 C PRO A 11 -2.842 -2.532 1.103 1.00 0.00 C ATOM 152 O PRO A 11 -3.267 -3.404 1.860 1.00 0.00 O ATOM 153 CB PRO A 11 -3.691 -0.914 -0.666 1.00 0.00 C ATOM 154 CG PRO A 11 -2.729 0.255 -0.810 1.00 0.00 C ATOM 155 CD PRO A 11 -2.434 0.788 0.583 1.00 0.00 C ATOM 0 HA PRO A 11 -4.684 -1.542 1.146 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.377 -1.756 -1.284 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.694 -0.636 -0.991 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.809 -0.065 -1.299 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.166 1.035 -1.433 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.363 0.796 0.785 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.788 1.813 0.698 1.00 0.00 H new ATOM 163 N ASN A 12 -1.669 -2.576 0.491 1.00 0.00 N ATOM 164 CA ASN A 12 -0.768 -3.701 0.679 1.00 0.00 C ATOM 165 C ASN A 12 0.350 -3.298 1.642 1.00 0.00 C ATOM 166 O ASN A 12 0.868 -4.133 2.380 1.00 0.00 O ATOM 167 CB ASN A 12 -0.125 -4.119 -0.645 1.00 0.00 C ATOM 168 CG ASN A 12 -1.180 -4.605 -1.640 1.00 0.00 C ATOM 169 OD1 ASN A 12 -1.533 -5.772 -1.688 1.00 0.00 O ATOM 170 ND2 ASN A 12 -1.664 -3.648 -2.426 1.00 0.00 N ATOM 0 H ASN A 12 -1.321 -1.851 -0.136 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.347 -4.534 1.077 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.420 -3.276 -1.070 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.602 -4.911 -0.466 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.375 -3.871 -3.122 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.324 -2.691 -2.333 1.00 0.00 H new ATOM 177 N VAL A 13 0.688 -2.017 1.603 1.00 0.00 N ATOM 178 CA VAL A 13 1.734 -1.493 2.464 1.00 0.00 C ATOM 179 C VAL A 13 1.315 -1.653 3.926 1.00 0.00 C ATOM 180 O VAL A 13 0.139 -1.865 4.218 1.00 0.00 O ATOM 181 CB VAL A 13 2.046 -0.044 2.085 1.00 0.00 C ATOM 182 CG1 VAL A 13 2.083 0.131 0.566 1.00 0.00 C ATOM 183 CG2 VAL A 13 1.041 0.917 2.725 1.00 0.00 C ATOM 0 H VAL A 13 0.256 -1.327 0.989 1.00 0.00 H new ATOM 0 HA VAL A 13 2.657 -2.056 2.329 1.00 0.00 H new ATOM 0 HB VAL A 13 3.036 0.198 2.472 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.307 1.170 0.325 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.854 -0.514 0.144 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.114 -0.139 0.145 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.284 1.941 2.440 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.036 0.674 2.381 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.086 0.822 3.810 1.00 0.00 H new ATOM 193 N PRO A 14 2.325 -1.542 4.829 1.00 0.00 N ATOM 194 CA PRO A 14 2.071 -1.671 6.255 1.00 0.00 C ATOM 195 C PRO A 14 1.392 -0.417 6.808 1.00 0.00 C ATOM 196 O PRO A 14 0.315 -0.497 7.395 1.00 0.00 O ATOM 197 CB PRO A 14 3.435 -1.930 6.874 1.00 0.00 C ATOM 198 CG PRO A 14 4.455 -1.477 5.843 1.00 0.00 C ATOM 199 CD PRO A 14 3.729 -1.290 4.521 1.00 0.00 C ATOM 0 HA PRO A 14 1.381 -2.482 6.488 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.551 -1.378 7.807 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.562 -2.986 7.111 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.926 -0.545 6.155 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.249 -2.216 5.741 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.874 -0.283 4.129 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.099 -1.983 3.765 1.00 0.00 H new ATOM 207 N THR A 15 2.051 0.714 6.599 1.00 0.00 N ATOM 208 CA THR A 15 1.524 1.984 7.069 1.00 0.00 C ATOM 209 C THR A 15 2.070 3.135 6.222 1.00 0.00 C ATOM 210 O THR A 15 3.081 3.742 6.570 1.00 0.00 O ATOM 211 CB THR A 15 1.858 2.114 8.557 1.00 0.00 C ATOM 212 OG1 THR A 15 1.111 1.069 9.173 1.00 0.00 O ATOM 213 CG2 THR A 15 1.291 3.393 9.176 1.00 0.00 C ATOM 0 H THR A 15 2.944 0.777 6.111 1.00 0.00 H new ATOM 0 HA THR A 15 0.440 2.026 6.959 1.00 0.00 H new ATOM 0 HB THR A 15 2.940 2.097 8.688 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.375 0.802 8.584 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.557 3.435 10.232 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.706 4.261 8.663 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.206 3.396 9.075 1.00 0.00 H new ATOM 221 N ILE A 16 1.377 3.401 5.125 1.00 0.00 N ATOM 222 CA ILE A 16 1.779 4.467 4.224 1.00 0.00 C ATOM 223 C ILE A 16 3.298 4.433 4.048 1.00 0.00 C ATOM 224 O ILE A 16 3.958 5.470 4.110 1.00 0.00 O ATOM 225 CB ILE A 16 1.247 5.814 4.718 1.00 0.00 C ATOM 226 CG1 ILE A 16 -0.220 5.704 5.136 1.00 0.00 C ATOM 227 CG2 ILE A 16 1.464 6.907 3.669 1.00 0.00 C ATOM 228 CD1 ILE A 16 -1.100 5.300 3.951 1.00 0.00 C ATOM 0 H ILE A 16 0.538 2.896 4.839 1.00 0.00 H new ATOM 0 HA ILE A 16 1.340 4.319 3.237 1.00 0.00 H new ATOM 0 HB ILE A 16 1.813 6.101 5.604 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.320 4.969 5.935 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.560 6.659 5.537 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.077 7.854 4.045 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.530 7.007 3.462 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.940 6.640 2.751 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.138 5.229 4.276 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.017 6.049 3.164 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.773 4.333 3.568 1.00 0.00 H new ATOM 240 N ARG A 17 3.810 3.231 3.830 1.00 0.00 N ATOM 241 CA ARG A 17 5.239 3.048 3.644 1.00 0.00 C ATOM 242 C ARG A 17 6.019 4.030 4.521 1.00 0.00 C ATOM 243 O ARG A 17 6.584 5.001 4.021 1.00 0.00 O ATOM 244 CB ARG A 17 5.636 3.257 2.181 1.00 0.00 C ATOM 245 CG ARG A 17 5.200 2.069 1.320 1.00 0.00 C ATOM 246 CD ARG A 17 6.341 1.598 0.417 1.00 0.00 C ATOM 247 NE ARG A 17 5.874 0.500 -0.458 1.00 0.00 N ATOM 248 CZ ARG A 17 6.648 -0.118 -1.375 1.00 0.00 C ATOM 249 NH1 ARG A 17 7.936 0.250 -1.545 1.00 0.00 N ATOM 250 NH2 ARG A 17 6.127 -1.088 -2.104 1.00 0.00 N ATOM 0 H ARG A 17 3.260 2.373 3.778 1.00 0.00 H new ATOM 0 HA ARG A 17 5.482 2.025 3.932 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.179 4.172 1.803 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.716 3.387 2.108 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.877 1.249 1.962 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.342 2.353 0.710 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.702 2.429 -0.189 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.180 1.258 1.024 1.00 0.00 H new ATOM 0 HE ARG A 17 4.907 0.191 -0.362 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.331 1.000 -0.978 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.514 -0.222 -2.240 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.153 -1.360 -1.970 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.698 -1.565 -2.801 1.00 0.00 H new ATOM 263 N THR A 18 6.023 3.743 5.815 1.00 0.00 N ATOM 264 CA THR A 18 6.724 4.589 6.767 1.00 0.00 C ATOM 265 C THR A 18 7.212 3.761 7.958 1.00 0.00 C ATOM 266 O THR A 18 8.288 4.017 8.496 1.00 0.00 O ATOM 267 CB THR A 18 5.787 5.731 7.164 1.00 0.00 C ATOM 268 OG1 THR A 18 6.628 6.643 7.864 1.00 0.00 O ATOM 269 CG2 THR A 18 4.752 5.303 8.207 1.00 0.00 C ATOM 0 H THR A 18 5.552 2.937 6.226 1.00 0.00 H new ATOM 0 HA THR A 18 7.620 5.024 6.325 1.00 0.00 H new ATOM 0 HB THR A 18 5.276 6.106 6.277 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.101 7.416 8.156 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.112 6.150 8.454 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.143 4.494 7.804 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.263 4.960 9.107 1.00 0.00 H new ATOM 277 N ALA A 19 6.398 2.786 8.333 1.00 0.00 N ATOM 278 CA ALA A 19 6.734 1.919 9.450 1.00 0.00 C ATOM 279 C ALA A 19 7.752 0.874 8.990 1.00 0.00 C ATOM 280 O ALA A 19 8.827 0.751 9.574 1.00 0.00 O ATOM 281 CB ALA A 19 5.457 1.285 10.006 1.00 0.00 C ATOM 0 H ALA A 19 5.507 2.577 7.884 1.00 0.00 H new ATOM 0 HA ALA A 19 7.191 2.492 10.257 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.709 0.635 10.844 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.780 2.069 10.346 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.972 0.699 9.225 1.00 0.00 H new ATOM 287 N LYS A 20 7.376 0.146 7.948 1.00 0.00 N ATOM 288 CA LYS A 20 8.243 -0.884 7.403 1.00 0.00 C ATOM 289 C LYS A 20 8.363 -0.697 5.890 1.00 0.00 C ATOM 290 O LYS A 20 7.692 -1.386 5.121 1.00 0.00 O ATOM 291 CB LYS A 20 7.749 -2.273 7.815 1.00 0.00 C ATOM 292 CG LYS A 20 8.211 -2.622 9.232 1.00 0.00 C ATOM 293 CD LYS A 20 7.493 -3.869 9.750 1.00 0.00 C ATOM 294 CE LYS A 20 8.074 -4.318 11.092 1.00 0.00 C ATOM 295 NZ LYS A 20 7.318 -5.474 11.625 1.00 0.00 N ATOM 0 H LYS A 20 6.482 0.250 7.467 1.00 0.00 H new ATOM 0 HA LYS A 20 9.248 -0.793 7.815 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.661 -2.305 7.765 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.122 -3.019 7.113 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.288 -2.790 9.236 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.016 -1.782 9.899 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.429 -3.660 9.862 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.585 -4.675 9.022 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.123 -4.588 10.969 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.039 -3.494 11.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.726 -5.765 12.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.323 -5.205 11.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.373 -6.265 10.952 1.00 0.00 H new