USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 174 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 1 GLY N :NH3+ -163:sc= 0.824 (180deg=0.656) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -4.6! C(o=-4.6!,f=-4.9!) 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= -1.42 K(o=-1.4,f=-5.7!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0058 USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0606) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.298 -8.463 -2.061 1.00 0.00 N ATOM 2 CA GLY A 1 -0.982 -7.908 -2.327 1.00 0.00 C ATOM 3 C GLY A 1 -0.793 -6.574 -1.603 1.00 0.00 C ATOM 4 O GLY A 1 -1.706 -6.090 -0.937 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.306 -9.473 -2.311 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.523 -8.354 -1.052 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.008 -7.960 -2.630 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.215 -8.612 -2.005 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.854 -7.765 -3.400 1.00 0.00 H new ATOM 7 N ALA A 2 0.399 -6.016 -1.758 1.00 0.00 N ATOM 8 CA ALA A 2 0.720 -4.747 -1.128 1.00 0.00 C ATOM 9 C ALA A 2 -0.058 -3.627 -1.821 1.00 0.00 C ATOM 10 O ALA A 2 -0.643 -3.838 -2.883 1.00 0.00 O ATOM 11 CB ALA A 2 2.233 -4.521 -1.175 1.00 0.00 C ATOM 0 H ALA A 2 1.155 -6.420 -2.311 1.00 0.00 H new ATOM 0 HA ALA A 2 0.424 -4.754 -0.079 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.474 -3.569 -0.702 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.738 -5.328 -0.644 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.566 -4.505 -2.213 1.00 0.00 H new ATOM 17 N TYR A 3 -0.040 -2.461 -1.193 1.00 0.00 N ATOM 18 CA TYR A 3 -0.737 -1.307 -1.736 1.00 0.00 C ATOM 19 C TYR A 3 -0.123 -0.873 -3.069 1.00 0.00 C ATOM 20 O TYR A 3 -0.809 -0.305 -3.917 1.00 0.00 O ATOM 21 CB TYR A 3 -0.554 -0.184 -0.714 1.00 0.00 C ATOM 22 CG TYR A 3 0.631 -0.389 0.231 1.00 0.00 C ATOM 23 CD1 TYR A 3 1.905 -0.045 -0.175 1.00 0.00 C ATOM 24 CD2 TYR A 3 0.428 -0.919 1.489 1.00 0.00 C ATOM 25 CE1 TYR A 3 3.021 -0.238 0.714 1.00 0.00 C ATOM 26 CE2 TYR A 3 1.544 -1.112 2.378 1.00 0.00 C ATOM 27 CZ TYR A 3 2.785 -0.762 1.947 1.00 0.00 C ATOM 28 OH TYR A 3 3.840 -0.945 2.786 1.00 0.00 O ATOM 0 H TYR A 3 0.446 -2.290 -0.313 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.786 -1.542 -1.915 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.423 0.759 -1.245 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.465 -0.093 -0.123 1.00 0.00 H new ATOM 0 HD1 TYR A 3 2.064 0.369 -1.160 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.568 -1.189 1.807 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.023 0.027 0.409 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.399 -1.526 3.365 1.00 0.00 H new ATOM 0 HH TYR A 3 3.523 -1.325 3.632 1.00 0.00 H new ATOM 38 N THR A 4 1.164 -1.157 -3.211 1.00 0.00 N ATOM 39 CA THR A 4 1.878 -0.803 -4.425 1.00 0.00 C ATOM 40 C THR A 4 2.246 -2.062 -5.214 1.00 0.00 C ATOM 41 O THR A 4 1.986 -2.146 -6.413 1.00 0.00 O ATOM 42 CB THR A 4 3.090 0.043 -4.031 1.00 0.00 C ATOM 43 OG1 THR A 4 2.523 1.264 -3.562 1.00 0.00 O ATOM 44 CG2 THR A 4 3.930 0.463 -5.240 1.00 0.00 C ATOM 0 H THR A 4 1.730 -1.628 -2.505 1.00 0.00 H new ATOM 0 HA THR A 4 1.253 -0.210 -5.093 1.00 0.00 H new ATOM 0 HB THR A 4 3.713 -0.518 -3.334 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.240 1.872 -3.284 1.00 0.00 H new ATOM 0 HG21 THR A 4 4.777 1.061 -4.904 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.295 -0.425 -5.756 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.317 1.053 -5.922 1.00 0.00 H new ATOM 52 N GLY A 5 2.846 -3.009 -4.508 1.00 0.00 N ATOM 53 CA GLY A 5 3.253 -4.259 -5.126 1.00 0.00 C ATOM 54 C GLY A 5 4.770 -4.442 -5.048 1.00 0.00 C ATOM 55 O GLY A 5 5.285 -5.519 -5.343 1.00 0.00 O ATOM 0 H GLY A 5 3.060 -2.936 -3.513 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.757 -5.093 -4.629 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.935 -4.274 -6.168 1.00 0.00 H new ATOM 59 N LEU A 6 5.443 -3.372 -4.647 1.00 0.00 N ATOM 60 CA LEU A 6 6.890 -3.401 -4.526 1.00 0.00 C ATOM 61 C LEU A 6 7.292 -4.475 -3.512 1.00 0.00 C ATOM 62 O LEU A 6 8.025 -5.404 -3.845 1.00 0.00 O ATOM 63 CB LEU A 6 7.428 -2.008 -4.192 1.00 0.00 C ATOM 64 CG LEU A 6 8.858 -1.953 -3.651 1.00 0.00 C ATOM 65 CD1 LEU A 6 9.861 -2.430 -4.704 1.00 0.00 C ATOM 66 CD2 LEU A 6 9.194 -0.554 -3.132 1.00 0.00 C ATOM 0 H LEU A 6 5.012 -2.480 -4.402 1.00 0.00 H new ATOM 0 HA LEU A 6 7.346 -3.674 -5.478 1.00 0.00 H new ATOM 0 HB2 LEU A 6 7.377 -1.395 -5.092 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.765 -1.551 -3.458 1.00 0.00 H new ATOM 0 HG LEU A 6 8.930 -2.636 -2.805 1.00 0.00 H new ATOM 0 HD11 LEU A 6 10.870 -2.381 -4.294 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.633 -3.458 -4.984 1.00 0.00 H new ATOM 0 HD13 LEU A 6 9.796 -1.791 -5.585 1.00 0.00 H new ATOM 0 HD21 LEU A 6 10.216 -0.542 -2.753 1.00 0.00 H new ATOM 0 HD22 LEU A 6 9.099 0.168 -3.944 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.506 -0.289 -2.329 1.00 0.00 H new ATOM 78 N PRO A 7 6.780 -4.306 -2.264 1.00 0.00 N ATOM 79 CA PRO A 7 7.077 -5.249 -1.199 1.00 0.00 C ATOM 80 C PRO A 7 6.291 -6.549 -1.384 1.00 0.00 C ATOM 81 O PRO A 7 6.675 -7.591 -0.854 1.00 0.00 O ATOM 82 CB PRO A 7 6.722 -4.518 0.085 1.00 0.00 C ATOM 83 CG PRO A 7 5.808 -3.375 -0.325 1.00 0.00 C ATOM 84 CD PRO A 7 5.907 -3.217 -1.834 1.00 0.00 C ATOM 0 HA PRO A 7 8.122 -5.557 -1.189 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.223 -5.184 0.788 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.617 -4.143 0.581 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.780 -3.584 -0.030 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.102 -2.453 0.176 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.926 -3.286 -2.305 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.322 -2.246 -2.104 1.00 0.00 H new ATOM 92 N ASN A 8 5.206 -6.446 -2.136 1.00 0.00 N ATOM 93 CA ASN A 8 4.363 -7.600 -2.397 1.00 0.00 C ATOM 94 C ASN A 8 4.289 -8.467 -1.138 1.00 0.00 C ATOM 95 O ASN A 8 5.111 -9.361 -0.946 1.00 0.00 O ATOM 96 CB ASN A 8 4.936 -8.457 -3.527 1.00 0.00 C ATOM 97 CG ASN A 8 6.446 -8.646 -3.361 1.00 0.00 C ATOM 98 OD1 ASN A 8 7.250 -7.836 -3.791 1.00 0.00 O ATOM 99 ND2 ASN A 8 6.783 -9.758 -2.714 1.00 0.00 N ATOM 0 H ASN A 8 4.891 -5.580 -2.574 1.00 0.00 H new ATOM 0 HA ASN A 8 3.376 -7.238 -2.684 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.443 -9.429 -3.537 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.728 -7.985 -4.487 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.766 -9.975 -2.551 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.058 -10.393 -2.380 1.00 0.00 H new ATOM 106 N LYS A 9 3.295 -8.172 -0.313 1.00 0.00 N ATOM 107 CA LYS A 9 3.103 -8.912 0.922 1.00 0.00 C ATOM 108 C LYS A 9 1.762 -9.647 0.868 1.00 0.00 C ATOM 109 O LYS A 9 1.709 -10.824 0.517 1.00 0.00 O ATOM 110 CB LYS A 9 3.248 -7.986 2.131 1.00 0.00 C ATOM 111 CG LYS A 9 4.721 -7.700 2.429 1.00 0.00 C ATOM 112 CD LYS A 9 4.866 -6.539 3.415 1.00 0.00 C ATOM 113 CE LYS A 9 6.318 -6.387 3.873 1.00 0.00 C ATOM 114 NZ LYS A 9 6.466 -5.196 4.740 1.00 0.00 N ATOM 0 H LYS A 9 2.614 -7.430 -0.476 1.00 0.00 H new ATOM 0 HA LYS A 9 3.878 -9.670 1.036 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.723 -7.050 1.941 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.779 -8.443 3.002 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.192 -8.592 2.841 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.244 -7.462 1.502 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.530 -5.614 2.946 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.224 -6.709 4.279 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.630 -7.280 4.415 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.972 -6.296 3.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.457 -5.107 5.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.188 -4.345 4.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.857 -5.298 5.577 1.00 0.00 H new ATOM 127 N LYS A 10 0.711 -8.921 1.221 1.00 0.00 N ATOM 128 CA LYS A 10 -0.626 -9.488 1.217 1.00 0.00 C ATOM 129 C LYS A 10 -1.635 -8.410 1.617 1.00 0.00 C ATOM 130 O LYS A 10 -2.490 -8.028 0.820 1.00 0.00 O ATOM 131 CB LYS A 10 -0.681 -10.739 2.097 1.00 0.00 C ATOM 132 CG LYS A 10 -1.043 -11.975 1.272 1.00 0.00 C ATOM 133 CD LYS A 10 -1.062 -13.231 2.146 1.00 0.00 C ATOM 134 CE LYS A 10 -1.445 -14.464 1.325 1.00 0.00 C ATOM 135 NZ LYS A 10 -1.450 -15.673 2.178 1.00 0.00 N ATOM 0 H LYS A 10 0.759 -7.945 1.512 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.895 -9.820 0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.284 -10.890 2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.416 -10.598 2.889 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.020 -11.835 0.809 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.323 -12.101 0.464 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.081 -13.380 2.596 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.771 -13.099 2.963 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.430 -14.321 0.881 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.741 -14.594 0.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.712 -16.501 1.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.502 -15.817 2.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.139 -15.552 2.947 1.00 0.00 H new ATOM 148 N PRO A 11 -1.498 -7.937 2.885 1.00 0.00 N ATOM 149 CA PRO A 11 -2.387 -6.910 3.401 1.00 0.00 C ATOM 150 C PRO A 11 -2.040 -5.540 2.816 1.00 0.00 C ATOM 151 O PRO A 11 -0.907 -5.309 2.395 1.00 0.00 O ATOM 152 CB PRO A 11 -2.222 -6.970 4.911 1.00 0.00 C ATOM 153 CG PRO A 11 -0.913 -7.701 5.159 1.00 0.00 C ATOM 154 CD PRO A 11 -0.497 -8.366 3.857 1.00 0.00 C ATOM 0 HA PRO A 11 -3.427 -7.074 3.120 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.198 -5.969 5.341 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.057 -7.496 5.374 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.145 -7.005 5.495 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.034 -8.445 5.946 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.504 -8.057 3.557 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.480 -9.451 3.955 1.00 0.00 H new ATOM 162 N ASN A 12 -3.035 -4.666 2.807 1.00 0.00 N ATOM 163 CA ASN A 12 -2.850 -3.325 2.280 1.00 0.00 C ATOM 164 C ASN A 12 -4.064 -2.467 2.641 1.00 0.00 C ATOM 165 O ASN A 12 -4.985 -2.320 1.838 1.00 0.00 O ATOM 166 CB ASN A 12 -2.721 -3.345 0.756 1.00 0.00 C ATOM 167 CG ASN A 12 -3.846 -4.164 0.121 1.00 0.00 C ATOM 168 OD1 ASN A 12 -4.660 -4.775 0.794 1.00 0.00 O ATOM 169 ND2 ASN A 12 -3.847 -4.144 -1.209 1.00 0.00 N ATOM 0 H ASN A 12 -3.973 -4.861 3.157 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.938 -2.916 2.714 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.747 -2.325 0.372 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.756 -3.767 0.475 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.558 -4.661 -1.726 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.137 -3.612 -1.712 1.00 0.00 H new ATOM 176 N VAL A 13 -4.027 -1.923 3.848 1.00 0.00 N ATOM 177 CA VAL A 13 -5.113 -1.084 4.325 1.00 0.00 C ATOM 178 C VAL A 13 -5.261 0.126 3.400 1.00 0.00 C ATOM 179 O VAL A 13 -6.357 0.419 2.926 1.00 0.00 O ATOM 180 CB VAL A 13 -4.872 -0.695 5.785 1.00 0.00 C ATOM 181 CG1 VAL A 13 -5.649 0.572 6.150 1.00 0.00 C ATOM 182 CG2 VAL A 13 -5.228 -1.847 6.726 1.00 0.00 C ATOM 0 H VAL A 13 -3.261 -2.047 4.511 1.00 0.00 H new ATOM 0 HA VAL A 13 -6.056 -1.630 4.300 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.810 -0.483 5.904 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.460 0.827 7.193 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.325 1.394 5.511 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.715 0.399 6.006 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.047 -1.544 7.757 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.280 -2.106 6.603 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.611 -2.714 6.489 1.00 0.00 H new ATOM 192 N PRO A 14 -4.111 0.813 3.165 1.00 0.00 N ATOM 193 CA PRO A 14 -4.102 1.985 2.305 1.00 0.00 C ATOM 194 C PRO A 14 -4.204 1.585 0.832 1.00 0.00 C ATOM 195 O PRO A 14 -3.979 0.427 0.483 1.00 0.00 O ATOM 196 CB PRO A 14 -2.805 2.705 2.636 1.00 0.00 C ATOM 197 CG PRO A 14 -1.921 1.678 3.324 1.00 0.00 C ATOM 198 CD PRO A 14 -2.794 0.495 3.709 1.00 0.00 C ATOM 0 HA PRO A 14 -4.959 2.637 2.474 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.329 3.087 1.733 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.988 3.560 3.286 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.118 1.359 2.660 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.451 2.110 4.208 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.407 -0.435 3.292 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.833 0.367 4.791 1.00 0.00 H new ATOM 206 N THR A 15 -4.544 2.565 0.008 1.00 0.00 N ATOM 207 CA THR A 15 -4.679 2.330 -1.419 1.00 0.00 C ATOM 208 C THR A 15 -3.334 2.523 -2.121 1.00 0.00 C ATOM 209 O THR A 15 -3.042 1.849 -3.108 1.00 0.00 O ATOM 210 CB THR A 15 -5.779 3.252 -1.949 1.00 0.00 C ATOM 211 OG1 THR A 15 -6.946 2.842 -1.242 1.00 0.00 O ATOM 212 CG2 THR A 15 -6.117 2.980 -3.416 1.00 0.00 C ATOM 0 H THR A 15 -4.730 3.524 0.302 1.00 0.00 H new ATOM 0 HA THR A 15 -4.972 1.300 -1.624 1.00 0.00 H new ATOM 0 HB THR A 15 -5.467 4.290 -1.836 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.708 3.390 -1.523 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.903 3.662 -3.741 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.228 3.133 -4.028 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.461 1.951 -3.526 1.00 0.00 H new ATOM 220 N ILE A 16 -2.550 3.447 -1.585 1.00 0.00 N ATOM 221 CA ILE A 16 -1.242 3.737 -2.148 1.00 0.00 C ATOM 222 C ILE A 16 -0.364 4.387 -1.077 1.00 0.00 C ATOM 223 O ILE A 16 -0.822 5.255 -0.336 1.00 0.00 O ATOM 224 CB ILE A 16 -1.381 4.574 -3.421 1.00 0.00 C ATOM 225 CG1 ILE A 16 -0.116 4.482 -4.278 1.00 0.00 C ATOM 226 CG2 ILE A 16 -1.743 6.023 -3.088 1.00 0.00 C ATOM 227 CD1 ILE A 16 -0.283 3.445 -5.390 1.00 0.00 C ATOM 0 H ILE A 16 -2.795 4.005 -0.767 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.745 2.816 -2.452 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.201 4.165 -4.011 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.104 5.456 -4.714 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.734 4.214 -3.651 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.836 6.596 -4.011 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.690 6.047 -2.549 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.961 6.460 -2.467 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.629 3.399 -5.985 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.479 2.467 -4.949 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.119 3.729 -6.030 1.00 0.00 H new ATOM 239 N ARG A 17 0.883 3.942 -1.030 1.00 0.00 N ATOM 240 CA ARG A 17 1.830 4.469 -0.062 1.00 0.00 C ATOM 241 C ARG A 17 2.089 5.954 -0.327 1.00 0.00 C ATOM 242 O ARG A 17 2.585 6.667 0.544 1.00 0.00 O ATOM 243 CB ARG A 17 3.156 3.709 -0.118 1.00 0.00 C ATOM 244 CG ARG A 17 4.030 4.216 -1.268 1.00 0.00 C ATOM 245 CD ARG A 17 5.340 3.428 -1.349 1.00 0.00 C ATOM 246 NE ARG A 17 6.172 3.944 -2.459 1.00 0.00 N ATOM 247 CZ ARG A 17 7.418 3.505 -2.738 1.00 0.00 C ATOM 248 NH1 ARG A 17 7.987 2.537 -1.988 1.00 0.00 N ATOM 249 NH2 ARG A 17 8.071 4.037 -3.754 1.00 0.00 N ATOM 0 H ARG A 17 1.260 3.222 -1.647 1.00 0.00 H new ATOM 0 HA ARG A 17 1.395 4.344 0.929 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.687 3.827 0.827 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.964 2.644 -0.245 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.488 4.125 -2.209 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.246 5.275 -1.126 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.883 3.511 -0.407 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.129 2.370 -1.503 1.00 0.00 H new ATOM 0 HE ARG A 17 5.780 4.677 -3.050 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.475 2.132 -1.204 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.929 2.211 -2.205 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.634 4.768 -4.315 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.013 3.717 -3.979 1.00 0.00 H new ATOM 262 N THR A 18 1.742 6.376 -1.535 1.00 0.00 N ATOM 263 CA THR A 18 1.930 7.762 -1.926 1.00 0.00 C ATOM 264 C THR A 18 1.051 8.681 -1.075 1.00 0.00 C ATOM 265 O THR A 18 1.361 9.859 -0.904 1.00 0.00 O ATOM 266 CB THR A 18 1.651 7.873 -3.426 1.00 0.00 C ATOM 267 OG1 THR A 18 2.349 6.767 -3.991 1.00 0.00 O ATOM 268 CG2 THR A 18 2.317 9.097 -4.057 1.00 0.00 C ATOM 0 H THR A 18 1.332 5.782 -2.255 1.00 0.00 H new ATOM 0 HA THR A 18 2.955 8.087 -1.747 1.00 0.00 H new ATOM 0 HB THR A 18 0.575 7.920 -3.593 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.221 6.761 -4.963 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.087 9.128 -5.122 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.943 10.002 -3.579 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.397 9.035 -3.921 1.00 0.00 H new ATOM 276 N ALA A 19 -0.028 8.107 -0.563 1.00 0.00 N ATOM 277 CA ALA A 19 -0.954 8.859 0.266 1.00 0.00 C ATOM 278 C ALA A 19 -0.272 9.218 1.588 1.00 0.00 C ATOM 279 O ALA A 19 -0.402 10.341 2.072 1.00 0.00 O ATOM 280 CB ALA A 19 -2.233 8.045 0.471 1.00 0.00 C ATOM 0 H ALA A 19 -0.281 7.129 -0.707 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.237 9.791 -0.223 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.928 8.609 1.093 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.694 7.842 -0.496 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.990 7.103 0.962 1.00 0.00 H new ATOM 286 N LYS A 20 0.439 8.242 2.134 1.00 0.00 N ATOM 287 CA LYS A 20 1.141 8.441 3.391 1.00 0.00 C ATOM 288 C LYS A 20 2.229 9.500 3.200 1.00 0.00 C ATOM 289 O LYS A 20 2.471 10.313 4.090 1.00 0.00 O ATOM 290 CB LYS A 20 1.666 7.108 3.927 1.00 0.00 C ATOM 291 CG LYS A 20 0.540 6.289 4.560 1.00 0.00 C ATOM 292 CD LYS A 20 1.029 4.893 4.949 1.00 0.00 C ATOM 293 CE LYS A 20 0.011 4.185 5.845 1.00 0.00 C ATOM 294 NZ LYS A 20 0.067 4.726 7.222 1.00 0.00 N ATOM 0 H LYS A 20 0.544 7.312 1.729 1.00 0.00 H new ATOM 0 HA LYS A 20 0.460 8.818 4.154 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.122 6.540 3.116 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.447 7.291 4.665 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.162 6.805 5.443 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.291 6.205 3.860 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.202 4.301 4.050 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.984 4.970 5.468 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.992 4.314 5.438 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.214 3.114 5.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.474 4.108 7.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.057 4.768 7.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.342 5.682 7.236 1.00 0.00 H new ATOM 307 N VAL A 21 2.855 9.455 2.033 1.00 0.00 N ATOM 308 CA VAL A 21 3.912 10.400 1.714 1.00 0.00 C ATOM 309 C VAL A 21 3.311 11.799 1.567 1.00 0.00 C ATOM 310 O VAL A 21 3.890 12.779 2.032 1.00 0.00 O ATOM 311 CB VAL A 21 4.667 9.939 0.466 1.00 0.00 C ATOM 312 CG1 VAL A 21 5.561 11.055 -0.077 1.00 0.00 C ATOM 313 CG2 VAL A 21 5.481 8.676 0.753 1.00 0.00 C ATOM 0 H VAL A 21 2.651 8.779 1.297 1.00 0.00 H new ATOM 0 HA VAL A 21 4.643 10.443 2.522 1.00 0.00 H new ATOM 0 HB VAL A 21 3.931 9.696 -0.300 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.086 10.701 -0.964 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.948 11.918 -0.338 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.287 11.343 0.684 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.008 8.370 -0.151 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.204 8.881 1.543 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.812 7.877 1.072 1.00 0.00 H new ATOM 323 N GLN A 22 2.158 11.848 0.917 1.00 0.00 N ATOM 324 CA GLN A 22 1.472 13.111 0.702 1.00 0.00 C ATOM 325 C GLN A 22 0.966 13.673 2.032 1.00 0.00 C ATOM 326 O GLN A 22 1.013 14.881 2.257 1.00 0.00 O ATOM 327 CB GLN A 22 0.325 12.949 -0.297 1.00 0.00 C ATOM 328 CG GLN A 22 -0.284 14.305 -0.657 1.00 0.00 C ATOM 329 CD GLN A 22 -1.347 14.157 -1.748 1.00 0.00 C ATOM 330 OE1 GLN A 22 -2.541 14.196 -1.497 1.00 0.00 O ATOM 331 NE2 GLN A 22 -0.849 13.985 -2.969 1.00 0.00 N ATOM 0 H GLN A 22 1.681 11.033 0.532 1.00 0.00 H new ATOM 0 HA GLN A 22 2.182 13.820 0.277 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.691 12.459 -1.200 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.443 12.303 0.127 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.729 14.755 0.231 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.500 14.981 -0.998 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.161 13.962 -3.109 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.477 13.876 -3.765 1.00 0.00 H new TER 340 GLN A 22