USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=5 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 Set 1.1: A 8 ASN : amide:sc= 0.391 K(o=0.81,f=-3!) USER MOD Set 1.2: A 9 LYS NZ :NH3+ 165:sc= 0.42 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 120:sc= -2.39! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.734 X(o=-0.73,f=-1.2!) USER MOD Single : A 15 THR OG1 : rot -12:sc= 0.41! 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 4.920 6.494 0.853 1.00 0.00 N ATOM 19 CA TYR A 3 3.509 6.547 0.512 1.00 0.00 C ATOM 20 C TYR A 3 3.241 5.850 -0.823 1.00 0.00 C ATOM 21 O TYR A 3 3.227 6.493 -1.872 1.00 0.00 O ATOM 22 CB TYR A 3 3.163 8.031 0.377 1.00 0.00 C ATOM 23 CG TYR A 3 2.943 8.742 1.714 1.00 0.00 C ATOM 24 CD1 TYR A 3 4.001 8.925 2.580 1.00 0.00 C ATOM 25 CD2 TYR A 3 1.686 9.203 2.052 1.00 0.00 C ATOM 26 CE1 TYR A 3 3.794 9.594 3.839 1.00 0.00 C ATOM 27 CE2 TYR A 3 1.479 9.872 3.310 1.00 0.00 C ATOM 28 CZ TYR A 3 2.543 10.035 4.142 1.00 0.00 C ATOM 29 OH TYR A 3 2.347 10.667 5.330 1.00 0.00 O ATOM 0 HA TYR A 3 2.911 6.046 1.273 1.00 0.00 H new ATOM 0 HB2 TYR A 3 3.966 8.533 -0.162 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.262 8.130 -0.228 1.00 0.00 H new ATOM 0 HD1 TYR A 3 4.985 8.567 2.314 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.858 9.062 1.373 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.613 9.742 4.527 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.501 10.236 3.587 1.00 0.00 H new ATOM 0 HH TYR A 3 1.406 10.927 5.411 1.00 0.00 H new ATOM 39 N THR A 4 3.036 4.544 -0.743 1.00 0.00 N ATOM 40 CA THR A 4 2.770 3.752 -1.932 1.00 0.00 C ATOM 41 C THR A 4 1.985 4.576 -2.955 1.00 0.00 C ATOM 42 O THR A 4 2.451 4.789 -4.074 1.00 0.00 O ATOM 43 CB THR A 4 2.048 2.475 -1.498 1.00 0.00 C ATOM 44 OG1 THR A 4 2.162 2.477 -0.077 1.00 0.00 O ATOM 45 CG2 THR A 4 2.792 1.208 -1.929 1.00 0.00 C ATOM 0 H THR A 4 3.049 4.013 0.128 1.00 0.00 H new ATOM 0 HA THR A 4 3.695 3.465 -2.432 1.00 0.00 H new ATOM 0 HB THR A 4 1.042 2.467 -1.917 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.267 2.488 0.323 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.238 0.330 -1.597 1.00 0.00 H new ATOM 0 HG22 THR A 4 2.882 1.191 -3.015 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.786 1.200 -1.482 1.00 0.00 H new ATOM 53 N GLY A 5 0.808 5.014 -2.536 1.00 0.00 N ATOM 54 CA GLY A 5 -0.046 5.810 -3.403 1.00 0.00 C ATOM 55 C GLY A 5 -1.277 6.314 -2.646 1.00 0.00 C ATOM 56 O GLY A 5 -2.065 7.091 -3.183 1.00 0.00 O ATOM 0 H GLY A 5 0.425 4.834 -1.608 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.516 6.657 -3.795 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.360 5.212 -4.259 1.00 0.00 H new ATOM 60 N LEU A 6 -1.404 5.850 -1.412 1.00 0.00 N ATOM 61 CA LEU A 6 -2.526 6.243 -0.577 1.00 0.00 C ATOM 62 C LEU A 6 -3.779 6.383 -1.445 1.00 0.00 C ATOM 63 O LEU A 6 -4.401 7.443 -1.477 1.00 0.00 O ATOM 64 CB LEU A 6 -2.186 7.506 0.218 1.00 0.00 C ATOM 65 CG LEU A 6 -2.855 7.638 1.587 1.00 0.00 C ATOM 66 CD1 LEU A 6 -2.292 8.832 2.360 1.00 0.00 C ATOM 67 CD2 LEU A 6 -4.378 7.710 1.449 1.00 0.00 C ATOM 0 H LEU A 6 -0.748 5.205 -0.970 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.736 5.473 0.165 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.106 7.543 0.359 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.459 8.374 -0.383 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.626 6.743 2.166 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.785 8.903 3.330 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.220 8.698 2.507 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.469 9.747 1.795 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.829 7.804 2.437 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.648 8.575 0.844 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.743 6.803 0.968 1.00 0.00 H new ATOM 79 N PRO A 7 -4.119 5.268 -2.145 1.00 0.00 N ATOM 80 CA PRO A 7 -5.286 5.255 -3.011 1.00 0.00 C ATOM 81 C PRO A 7 -6.576 5.177 -2.192 1.00 0.00 C ATOM 82 O PRO A 7 -7.660 5.446 -2.707 1.00 0.00 O ATOM 83 CB PRO A 7 -5.087 4.056 -3.923 1.00 0.00 C ATOM 84 CG PRO A 7 -4.058 3.175 -3.232 1.00 0.00 C ATOM 85 CD PRO A 7 -3.405 3.995 -2.132 1.00 0.00 C ATOM 0 HA PRO A 7 -5.386 6.170 -3.595 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.024 3.519 -4.073 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.737 4.367 -4.907 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.534 2.288 -2.815 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.310 2.830 -3.946 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.494 3.501 -1.164 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.341 4.136 -2.322 1.00 0.00 H new ATOM 93 N ASN A 8 -6.416 4.807 -0.930 1.00 0.00 N ATOM 94 CA ASN A 8 -7.554 4.689 -0.035 1.00 0.00 C ATOM 95 C ASN A 8 -7.053 4.519 1.401 1.00 0.00 C ATOM 96 O ASN A 8 -7.443 5.273 2.292 1.00 0.00 O ATOM 97 CB ASN A 8 -8.407 3.469 -0.385 1.00 0.00 C ATOM 98 CG ASN A 8 -9.617 3.359 0.546 1.00 0.00 C ATOM 99 OD1 ASN A 8 -9.669 2.533 1.443 1.00 0.00 O ATOM 100 ND2 ASN A 8 -10.582 4.234 0.284 1.00 0.00 N ATOM 0 H ASN A 8 -5.515 4.585 -0.506 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.157 5.591 -0.137 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.745 3.542 -1.419 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.803 2.565 -0.310 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -11.431 4.241 0.849 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -10.474 4.898 -0.482 1.00 0.00 H new ATOM 107 N LYS A 9 -6.196 3.525 1.580 1.00 0.00 N ATOM 108 CA LYS A 9 -5.638 3.246 2.893 1.00 0.00 C ATOM 109 C LYS A 9 -4.725 2.021 2.804 1.00 0.00 C ATOM 110 O LYS A 9 -5.042 1.055 2.111 1.00 0.00 O ATOM 111 CB LYS A 9 -6.753 3.108 3.931 1.00 0.00 C ATOM 112 CG LYS A 9 -6.854 1.668 4.440 1.00 0.00 C ATOM 113 CD LYS A 9 -7.664 0.801 3.474 1.00 0.00 C ATOM 114 CE LYS A 9 -9.130 0.724 3.905 1.00 0.00 C ATOM 115 NZ LYS A 9 -9.932 0.011 2.887 1.00 0.00 N ATOM 0 H LYS A 9 -5.874 2.903 0.838 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.022 4.080 3.230 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.561 3.780 4.767 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.704 3.409 3.491 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.855 1.250 4.559 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.323 1.658 5.424 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.598 1.213 2.467 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.239 -0.202 3.436 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.207 0.210 4.863 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.526 1.729 4.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.851 -0.257 3.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.084 0.633 2.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.425 -0.845 2.583 1.00 0.00 H new ATOM 128 N LYS A 10 -3.610 2.101 3.516 1.00 0.00 N ATOM 129 CA LYS A 10 -2.650 1.010 3.526 1.00 0.00 C ATOM 130 C LYS A 10 -3.268 -0.215 2.851 1.00 0.00 C ATOM 131 O LYS A 10 -3.905 -1.035 3.510 1.00 0.00 O ATOM 132 CB LYS A 10 -2.156 0.745 4.949 1.00 0.00 C ATOM 133 CG LYS A 10 -3.327 0.455 5.891 1.00 0.00 C ATOM 134 CD LYS A 10 -3.496 1.578 6.917 1.00 0.00 C ATOM 135 CE LYS A 10 -4.665 1.286 7.859 1.00 0.00 C ATOM 136 NZ LYS A 10 -4.822 2.380 8.844 1.00 0.00 N ATOM 0 H LYS A 10 -3.350 2.904 4.089 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.764 1.277 2.950 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.468 -0.100 4.947 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.599 1.609 5.311 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.245 0.344 5.313 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.159 -0.491 6.406 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.578 1.690 7.494 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.666 2.524 6.402 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.584 1.172 7.284 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.495 0.343 8.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.620 2.166 9.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.951 2.470 9.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.006 3.273 8.344 1.00 0.00 H new ATOM 149 N PRO A 11 -3.053 -0.303 1.511 1.00 0.00 N ATOM 150 CA PRO A 11 -3.583 -1.415 0.740 1.00 0.00 C ATOM 151 C PRO A 11 -2.772 -2.689 0.988 1.00 0.00 C ATOM 152 O PRO A 11 -3.314 -3.694 1.446 1.00 0.00 O ATOM 153 CB PRO A 11 -3.530 -0.950 -0.707 1.00 0.00 C ATOM 154 CG PRO A 11 -2.549 0.210 -0.737 1.00 0.00 C ATOM 155 CD PRO A 11 -2.304 0.651 0.698 1.00 0.00 C ATOM 0 HA PRO A 11 -4.602 -1.677 1.024 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.202 -1.756 -1.364 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.515 -0.637 -1.053 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.614 -0.093 -1.208 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.950 1.034 -1.326 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.242 0.632 0.942 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.651 1.671 0.864 1.00 0.00 H new ATOM 163 N ASN A 12 -1.488 -2.607 0.674 1.00 0.00 N ATOM 164 CA ASN A 12 -0.598 -3.740 0.857 1.00 0.00 C ATOM 165 C ASN A 12 0.705 -3.261 1.499 1.00 0.00 C ATOM 166 O ASN A 12 1.789 -3.695 1.110 1.00 0.00 O ATOM 167 CB ASN A 12 -0.255 -4.393 -0.483 1.00 0.00 C ATOM 168 CG ASN A 12 0.553 -3.438 -1.367 1.00 0.00 C ATOM 169 OD1 ASN A 12 1.770 -3.487 -1.426 1.00 0.00 O ATOM 170 ND2 ASN A 12 -0.192 -2.571 -2.046 1.00 0.00 N ATOM 0 H ASN A 12 -1.042 -1.772 0.293 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.104 -4.467 1.492 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.315 -5.306 -0.312 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.172 -4.682 -0.996 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.252 -1.891 -2.664 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.207 -2.586 -1.949 1.00 0.00 H new ATOM 177 N VAL A 13 0.558 -2.372 2.469 1.00 0.00 N ATOM 178 CA VAL A 13 1.711 -1.829 3.169 1.00 0.00 C ATOM 179 C VAL A 13 1.469 -1.904 4.678 1.00 0.00 C ATOM 180 O VAL A 13 0.351 -2.165 5.118 1.00 0.00 O ATOM 181 CB VAL A 13 1.999 -0.408 2.678 1.00 0.00 C ATOM 182 CG1 VAL A 13 2.085 -0.362 1.151 1.00 0.00 C ATOM 183 CG2 VAL A 13 0.948 0.574 3.199 1.00 0.00 C ATOM 0 H VAL A 13 -0.342 -2.013 2.788 1.00 0.00 H new ATOM 0 HA VAL A 13 2.602 -2.419 2.954 1.00 0.00 H new ATOM 0 HB VAL A 13 2.967 -0.105 3.076 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.290 0.659 0.829 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.887 -1.018 0.812 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.139 -0.694 0.723 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.175 1.576 2.836 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.038 0.274 2.844 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.957 0.572 4.289 1.00 0.00 H new ATOM 193 N PRO A 14 2.564 -1.665 5.448 1.00 0.00 N ATOM 194 CA PRO A 14 2.482 -1.703 6.898 1.00 0.00 C ATOM 195 C PRO A 14 1.785 -0.453 7.440 1.00 0.00 C ATOM 196 O PRO A 14 0.777 -0.554 8.138 1.00 0.00 O ATOM 197 CB PRO A 14 3.921 -1.831 7.370 1.00 0.00 C ATOM 198 CG PRO A 14 4.786 -1.395 6.198 1.00 0.00 C ATOM 199 CD PRO A 14 3.905 -1.353 4.960 1.00 0.00 C ATOM 0 HA PRO A 14 1.881 -2.535 7.264 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.102 -1.205 8.243 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.146 -2.857 7.661 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.223 -0.415 6.389 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.613 -2.090 6.055 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.935 -0.372 4.486 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.234 -2.078 4.215 1.00 0.00 H new ATOM 207 N THR A 15 2.348 0.696 7.099 1.00 0.00 N ATOM 208 CA THR A 15 1.794 1.964 7.543 1.00 0.00 C ATOM 209 C THR A 15 2.084 3.061 6.517 1.00 0.00 C ATOM 210 O THR A 15 3.074 3.782 6.638 1.00 0.00 O ATOM 211 CB THR A 15 2.358 2.266 8.932 1.00 0.00 C ATOM 212 OG1 THR A 15 1.844 1.219 9.751 1.00 0.00 O ATOM 213 CG2 THR A 15 1.765 3.539 9.541 1.00 0.00 C ATOM 0 H THR A 15 3.184 0.776 6.519 1.00 0.00 H new ATOM 0 HA THR A 15 0.708 1.915 7.622 1.00 0.00 H new ATOM 0 HB THR A 15 3.442 2.364 8.870 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.140 0.740 9.266 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.199 3.707 10.527 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.988 4.389 8.896 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.685 3.429 9.634 1.00 0.00 H new ATOM 221 N ILE A 16 1.204 3.154 5.531 1.00 0.00 N ATOM 222 CA ILE A 16 1.353 4.152 4.486 1.00 0.00 C ATOM 223 C ILE A 16 2.800 4.149 3.987 1.00 0.00 C ATOM 224 O ILE A 16 3.347 5.200 3.654 1.00 0.00 O ATOM 225 CB ILE A 16 0.874 5.519 4.977 1.00 0.00 C ATOM 226 CG1 ILE A 16 -0.435 5.393 5.759 1.00 0.00 C ATOM 227 CG2 ILE A 16 0.756 6.508 3.816 1.00 0.00 C ATOM 228 CD1 ILE A 16 -1.616 5.154 4.815 1.00 0.00 C ATOM 0 H ILE A 16 0.385 2.554 5.434 1.00 0.00 H new ATOM 0 HA ILE A 16 0.720 3.907 3.633 1.00 0.00 H new ATOM 0 HB ILE A 16 1.622 5.917 5.663 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.361 4.570 6.470 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.606 6.300 6.338 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.414 7.472 4.193 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.729 6.629 3.341 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.041 6.129 3.086 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.534 5.068 5.396 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.702 5.990 4.121 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.453 4.233 4.255 1.00 0.00 H new ATOM 240 N ARG A 17 3.378 2.958 3.953 1.00 0.00 N ATOM 241 CA ARG A 17 4.750 2.805 3.501 1.00 0.00 C ATOM 242 C ARG A 17 5.639 3.880 4.131 1.00 0.00 C ATOM 243 O ARG A 17 6.132 4.768 3.436 1.00 0.00 O ATOM 244 CB ARG A 17 4.843 2.905 1.977 1.00 0.00 C ATOM 245 CG ARG A 17 5.494 1.654 1.384 1.00 0.00 C ATOM 246 CD ARG A 17 6.166 1.967 0.045 1.00 0.00 C ATOM 247 NE ARG A 17 6.419 0.713 -0.699 1.00 0.00 N ATOM 248 CZ ARG A 17 6.971 0.662 -1.930 1.00 0.00 C ATOM 249 NH1 ARG A 17 7.333 1.796 -2.566 1.00 0.00 N ATOM 250 NH2 ARG A 17 7.151 -0.513 -2.502 1.00 0.00 N ATOM 0 H ARG A 17 2.921 2.089 4.231 1.00 0.00 H new ATOM 0 HA ARG A 17 5.093 1.817 3.810 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.846 3.035 1.556 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.422 3.786 1.702 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.232 1.259 2.082 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.740 0.879 1.244 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.530 2.628 -0.545 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.104 2.495 0.214 1.00 0.00 H new ATOM 0 HE ARG A 17 6.160 -0.168 -0.254 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.190 2.701 -2.117 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.749 1.748 -3.496 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.874 -1.365 -2.015 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.567 -0.569 -3.432 1.00 0.00 H new ATOM 263 N THR A 18 5.817 3.765 5.437 1.00 0.00 N ATOM 264 CA THR A 18 6.637 4.716 6.168 1.00 0.00 C ATOM 265 C THR A 18 7.371 4.016 7.314 1.00 0.00 C ATOM 266 O THR A 18 8.523 4.335 7.604 1.00 0.00 O ATOM 267 CB THR A 18 5.735 5.860 6.634 1.00 0.00 C ATOM 268 OG1 THR A 18 6.643 6.908 6.960 1.00 0.00 O ATOM 269 CG2 THR A 18 5.033 5.550 7.958 1.00 0.00 C ATOM 0 H THR A 18 5.407 3.027 6.010 1.00 0.00 H new ATOM 0 HA THR A 18 7.416 5.136 5.532 1.00 0.00 H new ATOM 0 HB THR A 18 4.989 6.069 5.867 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.141 7.691 7.270 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.405 6.394 8.243 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.414 4.660 7.842 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.779 5.374 8.733 1.00 0.00 H new ATOM 277 N ALA A 19 6.674 3.076 7.935 1.00 0.00 N ATOM 278 CA ALA A 19 7.246 2.329 9.042 1.00 0.00 C ATOM 279 C ALA A 19 8.306 1.363 8.508 1.00 0.00 C ATOM 280 O ALA A 19 9.461 1.411 8.926 1.00 0.00 O ATOM 281 CB ALA A 19 6.130 1.608 9.801 1.00 0.00 C ATOM 0 H ALA A 19 5.718 2.815 7.693 1.00 0.00 H new ATOM 0 HA ALA A 19 7.738 3.001 9.745 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.558 1.047 10.632 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.420 2.340 10.185 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.616 0.922 9.127 1.00 0.00 H new ATOM 287 N LYS A 20 7.874 0.510 7.592 1.00 0.00 N ATOM 288 CA LYS A 20 8.771 -0.467 6.996 1.00 0.00 C ATOM 289 C LYS A 20 8.664 -0.386 5.472 1.00 0.00 C ATOM 290 O LYS A 20 7.935 -1.163 4.856 1.00 0.00 O ATOM 291 CB LYS A 20 8.496 -1.862 7.560 1.00 0.00 C ATOM 292 CG LYS A 20 9.185 -2.053 8.912 1.00 0.00 C ATOM 293 CD LYS A 20 8.681 -3.317 9.612 1.00 0.00 C ATOM 294 CE LYS A 20 9.490 -3.603 10.878 1.00 0.00 C ATOM 295 NZ LYS A 20 8.938 -4.776 11.591 1.00 0.00 N ATOM 0 H LYS A 20 6.915 0.474 7.247 1.00 0.00 H new ATOM 0 HA LYS A 20 9.806 -0.244 7.256 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.422 -2.007 7.672 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.849 -2.618 6.858 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.264 -2.118 8.768 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.000 -1.185 9.544 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.628 -3.200 9.868 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.751 -4.166 8.932 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.532 -3.786 10.617 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.473 -2.731 11.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.499 -4.957 12.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.950 -4.588 11.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.977 -5.609 10.970 1.00 0.00 H new