USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=5 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+ 166:sc= 0.0114 (180deg=0.0033) 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= -0.0215 X(o=-0.021,f=0) 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= -1.03 K(o=-1,f=-3.5!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0243 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.891 -7.805 -2.074 1.00 0.00 N ATOM 2 CA GLY A 1 -0.481 -7.781 -2.425 1.00 0.00 C ATOM 3 C GLY A 1 0.098 -6.373 -2.273 1.00 0.00 C ATOM 4 O GLY A 1 0.400 -5.713 -3.266 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.316 -8.695 -2.405 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.993 -7.736 -1.041 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.375 -7.002 -2.524 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.068 -8.474 -1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.352 -8.122 -3.452 1.00 0.00 H new ATOM 7 N ALA A 2 0.235 -5.956 -1.024 1.00 0.00 N ATOM 8 CA ALA A 2 0.772 -4.638 -0.730 1.00 0.00 C ATOM 9 C ALA A 2 -0.118 -3.573 -1.374 1.00 0.00 C ATOM 10 O ALA A 2 -1.018 -3.897 -2.147 1.00 0.00 O ATOM 11 CB ALA A 2 2.221 -4.558 -1.214 1.00 0.00 C ATOM 0 H ALA A 2 -0.016 -6.507 -0.203 1.00 0.00 H new ATOM 0 HA ALA A 2 0.777 -4.457 0.345 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.624 -3.570 -0.994 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.817 -5.315 -0.704 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.256 -4.732 -2.289 1.00 0.00 H new ATOM 17 N TYR A 3 0.166 -2.325 -1.032 1.00 0.00 N ATOM 18 CA TYR A 3 -0.598 -1.211 -1.568 1.00 0.00 C ATOM 19 C TYR A 3 -0.122 -0.846 -2.975 1.00 0.00 C ATOM 20 O TYR A 3 -0.868 -0.251 -3.752 1.00 0.00 O ATOM 21 CB TYR A 3 -0.334 -0.030 -0.631 1.00 0.00 C ATOM 22 CG TYR A 3 0.878 -0.219 0.282 1.00 0.00 C ATOM 23 CD1 TYR A 3 2.152 -0.022 -0.211 1.00 0.00 C ATOM 24 CD2 TYR A 3 0.698 -0.588 1.600 1.00 0.00 C ATOM 25 CE1 TYR A 3 3.293 -0.200 0.649 1.00 0.00 C ATOM 26 CE2 TYR A 3 1.839 -0.766 2.460 1.00 0.00 C ATOM 27 CZ TYR A 3 3.080 -0.563 1.942 1.00 0.00 C ATOM 28 OH TYR A 3 4.158 -0.731 2.755 1.00 0.00 O ATOM 0 H TYR A 3 0.914 -2.061 -0.391 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.656 -1.466 -1.632 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.189 0.870 -1.229 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.218 0.136 -0.015 1.00 0.00 H new ATOM 0 HD1 TYR A 3 2.293 0.266 -1.242 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.299 -0.743 1.986 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.295 -0.049 0.276 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.712 -1.054 3.493 1.00 0.00 H new ATOM 0 HH TYR A 3 3.855 -0.989 3.651 1.00 0.00 H new ATOM 38 N THR A 4 1.117 -1.219 -3.262 1.00 0.00 N ATOM 39 CA THR A 4 1.701 -0.939 -4.562 1.00 0.00 C ATOM 40 C THR A 4 2.005 -2.243 -5.302 1.00 0.00 C ATOM 41 O THR A 4 1.570 -2.434 -6.437 1.00 0.00 O ATOM 42 CB THR A 4 2.934 -0.060 -4.347 1.00 0.00 C ATOM 43 OG1 THR A 4 2.409 1.150 -3.809 1.00 0.00 O ATOM 44 CG2 THR A 4 3.585 0.369 -5.664 1.00 0.00 C ATOM 0 H THR A 4 1.732 -1.713 -2.616 1.00 0.00 H new ATOM 0 HA THR A 4 1.004 -0.395 -5.200 1.00 0.00 H new ATOM 0 HB THR A 4 3.662 -0.599 -3.741 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.142 1.777 -3.638 1.00 0.00 H new ATOM 0 HG21 THR A 4 4.455 0.991 -5.454 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.896 -0.515 -6.221 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.868 0.937 -6.256 1.00 0.00 H new ATOM 52 N GLY A 5 2.751 -3.107 -4.630 1.00 0.00 N ATOM 53 CA GLY A 5 3.119 -4.388 -5.209 1.00 0.00 C ATOM 54 C GLY A 5 4.639 -4.564 -5.231 1.00 0.00 C ATOM 55 O GLY A 5 5.136 -5.670 -5.433 1.00 0.00 O ATOM 0 H GLY A 5 3.111 -2.945 -3.689 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.664 -5.195 -4.634 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.726 -4.459 -6.223 1.00 0.00 H new ATOM 59 N LEU A 6 5.333 -3.456 -5.020 1.00 0.00 N ATOM 60 CA LEU A 6 6.786 -3.473 -5.012 1.00 0.00 C ATOM 61 C LEU A 6 7.274 -4.548 -4.039 1.00 0.00 C ATOM 62 O LEU A 6 7.983 -5.472 -4.433 1.00 0.00 O ATOM 63 CB LEU A 6 7.338 -2.077 -4.714 1.00 0.00 C ATOM 64 CG LEU A 6 8.800 -2.015 -4.270 1.00 0.00 C ATOM 65 CD1 LEU A 6 9.734 -2.470 -5.392 1.00 0.00 C ATOM 66 CD2 LEU A 6 9.158 -0.618 -3.757 1.00 0.00 C ATOM 0 H LEU A 6 4.916 -2.540 -4.853 1.00 0.00 H new ATOM 0 HA LEU A 6 7.169 -3.737 -5.998 1.00 0.00 H new ATOM 0 HB2 LEU A 6 7.224 -1.464 -5.608 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.723 -1.623 -3.937 1.00 0.00 H new ATOM 0 HG LEU A 6 8.934 -2.708 -3.439 1.00 0.00 H new ATOM 0 HD11 LEU A 6 10.767 -2.416 -5.050 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.497 -3.497 -5.669 1.00 0.00 H new ATOM 0 HD13 LEU A 6 9.605 -1.822 -6.259 1.00 0.00 H new ATOM 0 HD21 LEU A 6 10.203 -0.601 -3.448 1.00 0.00 H new ATOM 0 HD22 LEU A 6 9.003 0.112 -4.551 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.524 -0.369 -2.906 1.00 0.00 H new ATOM 78 N PRO A 7 6.864 -4.386 -2.752 1.00 0.00 N ATOM 79 CA PRO A 7 7.252 -5.332 -1.719 1.00 0.00 C ATOM 80 C PRO A 7 6.461 -6.635 -1.844 1.00 0.00 C ATOM 81 O PRO A 7 7.015 -7.721 -1.674 1.00 0.00 O ATOM 82 CB PRO A 7 6.999 -4.607 -0.407 1.00 0.00 C ATOM 83 CG PRO A 7 6.049 -3.467 -0.738 1.00 0.00 C ATOM 84 CD PRO A 7 6.024 -3.304 -2.249 1.00 0.00 C ATOM 0 HA PRO A 7 8.296 -5.635 -1.797 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.561 -5.278 0.332 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.930 -4.230 0.017 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.049 -3.682 -0.361 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.379 -2.545 -0.260 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.009 -3.377 -2.638 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.411 -2.330 -2.549 1.00 0.00 H new ATOM 92 N ASN A 8 5.178 -6.486 -2.141 1.00 0.00 N ATOM 93 CA ASN A 8 4.306 -7.638 -2.290 1.00 0.00 C ATOM 94 C ASN A 8 4.201 -8.371 -0.951 1.00 0.00 C ATOM 95 O ASN A 8 5.124 -9.082 -0.555 1.00 0.00 O ATOM 96 CB ASN A 8 4.862 -8.619 -3.324 1.00 0.00 C ATOM 97 CG ASN A 8 3.761 -9.543 -3.850 1.00 0.00 C ATOM 98 OD1 ASN A 8 3.118 -9.277 -4.852 1.00 0.00 O ATOM 99 ND2 ASN A 8 3.582 -10.641 -3.121 1.00 0.00 N ATOM 0 H ASN A 8 4.722 -5.585 -2.282 1.00 0.00 H new ATOM 0 HA ASN A 8 3.330 -7.281 -2.619 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.305 -8.067 -4.153 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.658 -9.214 -2.875 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.872 -11.322 -3.390 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.155 -10.802 -2.293 1.00 0.00 H new ATOM 106 N LYS A 9 3.070 -8.172 -0.291 1.00 0.00 N ATOM 107 CA LYS A 9 2.833 -8.805 0.995 1.00 0.00 C ATOM 108 C LYS A 9 1.447 -9.453 0.993 1.00 0.00 C ATOM 109 O LYS A 9 1.303 -10.618 0.626 1.00 0.00 O ATOM 110 CB LYS A 9 3.042 -7.803 2.132 1.00 0.00 C ATOM 111 CG LYS A 9 4.531 -7.576 2.397 1.00 0.00 C ATOM 112 CD LYS A 9 4.743 -6.447 3.407 1.00 0.00 C ATOM 113 CE LYS A 9 6.224 -6.299 3.762 1.00 0.00 C ATOM 114 NZ LYS A 9 6.423 -5.166 4.693 1.00 0.00 N ATOM 0 H LYS A 9 2.307 -7.581 -0.623 1.00 0.00 H new ATOM 0 HA LYS A 9 3.557 -9.602 1.166 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.566 -6.856 1.879 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.560 -8.170 3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.981 -8.495 2.773 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.037 -7.333 1.463 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.369 -5.510 2.994 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.167 -6.650 4.310 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.589 -7.220 4.217 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.807 -6.139 2.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.433 -5.080 4.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.094 -4.287 4.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.882 -5.334 5.565 1.00 0.00 H new ATOM 127 N LYS A 10 0.462 -8.669 1.405 1.00 0.00 N ATOM 128 CA LYS A 10 -0.908 -9.151 1.455 1.00 0.00 C ATOM 129 C LYS A 10 -1.823 -8.026 1.945 1.00 0.00 C ATOM 130 O LYS A 10 -2.663 -7.534 1.194 1.00 0.00 O ATOM 131 CB LYS A 10 -0.997 -10.426 2.297 1.00 0.00 C ATOM 132 CG LYS A 10 -1.469 -11.610 1.450 1.00 0.00 C ATOM 133 CD LYS A 10 -1.513 -12.894 2.280 1.00 0.00 C ATOM 134 CE LYS A 10 -2.010 -14.073 1.441 1.00 0.00 C ATOM 135 NZ LYS A 10 -2.036 -15.311 2.250 1.00 0.00 N ATOM 0 H LYS A 10 0.585 -7.703 1.707 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.250 -9.430 0.458 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.022 -10.649 2.729 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.686 -10.271 3.127 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.459 -11.400 1.045 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.799 -11.744 0.601 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.519 -13.114 2.669 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.168 -12.753 3.140 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.009 -13.860 1.060 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.361 -14.210 0.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.376 -16.101 1.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.077 -15.522 2.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.674 -15.182 3.062 1.00 0.00 H new ATOM 148 N PRO A 11 -1.623 -7.643 3.234 1.00 0.00 N ATOM 149 CA PRO A 11 -2.419 -6.585 3.832 1.00 0.00 C ATOM 150 C PRO A 11 -1.982 -5.212 3.319 1.00 0.00 C ATOM 151 O PRO A 11 -0.801 -4.991 3.055 1.00 0.00 O ATOM 152 CB PRO A 11 -2.228 -6.748 5.331 1.00 0.00 C ATOM 153 CG PRO A 11 -0.973 -7.589 5.502 1.00 0.00 C ATOM 154 CD PRO A 11 -0.636 -8.203 4.153 1.00 0.00 C ATOM 0 HA PRO A 11 -3.475 -6.653 3.569 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.118 -5.779 5.818 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.091 -7.237 5.784 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.147 -6.974 5.858 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.134 -8.368 6.247 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.379 -7.951 3.846 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.698 -9.291 4.186 1.00 0.00 H new ATOM 162 N ASN A 12 -2.957 -4.324 3.194 1.00 0.00 N ATOM 163 CA ASN A 12 -2.688 -2.978 2.717 1.00 0.00 C ATOM 164 C ASN A 12 -3.952 -2.129 2.858 1.00 0.00 C ATOM 165 O ASN A 12 -4.829 -2.166 1.996 1.00 0.00 O ATOM 166 CB ASN A 12 -2.286 -2.987 1.241 1.00 0.00 C ATOM 167 CG ASN A 12 -3.263 -3.822 0.412 1.00 0.00 C ATOM 168 OD1 ASN A 12 -3.383 -5.025 0.573 1.00 0.00 O ATOM 169 ND2 ASN A 12 -3.953 -3.119 -0.482 1.00 0.00 N ATOM 0 H ASN A 12 -3.935 -4.510 3.415 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.871 -2.567 3.311 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.261 -1.966 0.861 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.279 -3.390 1.137 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.631 -3.586 -1.084 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.804 -2.113 -0.565 1.00 0.00 H new ATOM 176 N VAL A 13 -4.007 -1.383 3.952 1.00 0.00 N ATOM 177 CA VAL A 13 -5.150 -0.526 4.217 1.00 0.00 C ATOM 178 C VAL A 13 -5.255 0.531 3.116 1.00 0.00 C ATOM 179 O VAL A 13 -6.321 0.720 2.531 1.00 0.00 O ATOM 180 CB VAL A 13 -5.037 0.079 5.618 1.00 0.00 C ATOM 181 CG1 VAL A 13 -5.868 1.359 5.731 1.00 0.00 C ATOM 182 CG2 VAL A 13 -5.445 -0.936 6.688 1.00 0.00 C ATOM 0 H VAL A 13 -3.278 -1.354 4.665 1.00 0.00 H new ATOM 0 HA VAL A 13 -6.073 -1.105 4.201 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.993 0.342 5.786 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.770 1.769 6.736 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.511 2.090 5.005 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.915 1.132 5.532 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.356 -0.481 7.674 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.477 -1.244 6.523 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.793 -1.808 6.630 1.00 0.00 H new ATOM 192 N PRO A 14 -4.105 1.211 2.860 1.00 0.00 N ATOM 193 CA PRO A 14 -4.058 2.244 1.840 1.00 0.00 C ATOM 194 C PRO A 14 -4.048 1.631 0.438 1.00 0.00 C ATOM 195 O PRO A 14 -3.769 0.444 0.278 1.00 0.00 O ATOM 196 CB PRO A 14 -2.802 3.044 2.148 1.00 0.00 C ATOM 197 CG PRO A 14 -1.949 2.154 3.037 1.00 0.00 C ATOM 198 CD PRO A 14 -2.825 1.014 3.533 1.00 0.00 C ATOM 0 HA PRO A 14 -4.937 2.888 1.853 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.271 3.305 1.233 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.048 3.979 2.652 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.095 1.766 2.482 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.551 2.723 3.877 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.392 0.045 3.285 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.938 1.044 4.617 1.00 0.00 H new ATOM 206 N THR A 15 -4.356 2.468 -0.541 1.00 0.00 N ATOM 207 CA THR A 15 -4.386 2.023 -1.924 1.00 0.00 C ATOM 208 C THR A 15 -3.051 2.323 -2.610 1.00 0.00 C ATOM 209 O THR A 15 -2.758 1.775 -3.671 1.00 0.00 O ATOM 210 CB THR A 15 -5.583 2.686 -2.608 1.00 0.00 C ATOM 211 OG1 THR A 15 -5.806 1.888 -3.768 1.00 0.00 O ATOM 212 CG2 THR A 15 -5.246 4.069 -3.168 1.00 0.00 C ATOM 0 H THR A 15 -4.587 3.452 -0.404 1.00 0.00 H new ATOM 0 HA THR A 15 -4.513 0.942 -1.989 1.00 0.00 H new ATOM 0 HB THR A 15 -6.404 2.772 -1.897 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.567 2.247 -4.270 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.130 4.495 -3.643 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.920 4.720 -2.357 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.447 3.979 -3.904 1.00 0.00 H new ATOM 220 N ILE A 16 -2.279 3.193 -1.976 1.00 0.00 N ATOM 221 CA ILE A 16 -0.983 3.573 -2.511 1.00 0.00 C ATOM 222 C ILE A 16 -0.112 4.127 -1.382 1.00 0.00 C ATOM 223 O ILE A 16 -0.601 4.846 -0.512 1.00 0.00 O ATOM 224 CB ILE A 16 -1.151 4.536 -3.688 1.00 0.00 C ATOM 225 CG1 ILE A 16 0.120 4.588 -4.540 1.00 0.00 C ATOM 226 CG2 ILE A 16 -1.574 5.924 -3.205 1.00 0.00 C ATOM 227 CD1 ILE A 16 0.000 3.672 -5.759 1.00 0.00 C ATOM 0 H ILE A 16 -2.526 3.646 -1.096 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.467 2.702 -2.913 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.951 4.160 -4.325 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.302 5.612 -4.866 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.978 4.288 -3.938 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.686 6.589 -4.062 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.524 5.851 -2.675 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.814 6.323 -2.533 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.916 3.727 -6.347 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.157 2.645 -5.429 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.844 3.990 -6.371 1.00 0.00 H new ATOM 239 N ARG A 17 1.164 3.772 -1.433 1.00 0.00 N ATOM 240 CA ARG A 17 2.107 4.225 -0.425 1.00 0.00 C ATOM 241 C ARG A 17 2.249 5.748 -0.477 1.00 0.00 C ATOM 242 O ARG A 17 2.694 6.366 0.488 1.00 0.00 O ATOM 243 CB ARG A 17 3.482 3.585 -0.630 1.00 0.00 C ATOM 244 CG ARG A 17 4.262 4.301 -1.734 1.00 0.00 C ATOM 245 CD ARG A 17 5.550 3.549 -2.072 1.00 0.00 C ATOM 246 NE ARG A 17 6.407 4.380 -2.948 1.00 0.00 N ATOM 247 CZ ARG A 17 6.238 4.495 -4.283 1.00 0.00 C ATOM 248 NH1 ARG A 17 5.241 3.832 -4.907 1.00 0.00 N ATOM 249 NH2 ARG A 17 7.062 5.265 -4.968 1.00 0.00 N ATOM 0 H ARG A 17 1.566 3.176 -2.157 1.00 0.00 H new ATOM 0 HA ARG A 17 1.720 3.925 0.549 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.047 3.622 0.302 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.362 2.533 -0.888 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.641 4.386 -2.626 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.502 5.315 -1.415 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.086 3.299 -1.156 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.312 2.608 -2.569 1.00 0.00 H new ATOM 0 HE ARG A 17 7.173 4.898 -2.516 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.609 3.239 -4.370 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.120 3.924 -5.916 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.813 5.762 -4.489 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.948 5.363 -5.977 1.00 0.00 H new ATOM 262 N THR A 18 1.862 6.307 -1.614 1.00 0.00 N ATOM 263 CA THR A 18 1.940 7.746 -1.804 1.00 0.00 C ATOM 264 C THR A 18 0.999 8.464 -0.835 1.00 0.00 C ATOM 265 O THR A 18 1.194 9.640 -0.532 1.00 0.00 O ATOM 266 CB THR A 18 1.642 8.045 -3.275 1.00 0.00 C ATOM 267 OG1 THR A 18 2.415 7.084 -3.989 1.00 0.00 O ATOM 268 CG2 THR A 18 2.211 9.392 -3.726 1.00 0.00 C ATOM 0 H THR A 18 1.494 5.790 -2.413 1.00 0.00 H new ATOM 0 HA THR A 18 2.938 8.122 -1.576 1.00 0.00 H new ATOM 0 HB THR A 18 0.564 8.035 -3.436 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.279 7.205 -4.952 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.971 9.555 -4.777 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.774 10.191 -3.126 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.293 9.392 -3.597 1.00 0.00 H new ATOM 276 N ALA A 19 -0.001 7.726 -0.376 1.00 0.00 N ATOM 277 CA ALA A 19 -0.972 8.278 0.553 1.00 0.00 C ATOM 278 C ALA A 19 -0.275 8.618 1.872 1.00 0.00 C ATOM 279 O ALA A 19 -0.601 9.617 2.511 1.00 0.00 O ATOM 280 CB ALA A 19 -2.121 7.285 0.741 1.00 0.00 C ATOM 0 H ALA A 19 -0.160 6.751 -0.630 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.398 9.200 0.158 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.849 7.699 1.438 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.602 7.099 -0.219 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.731 6.348 1.138 1.00 0.00 H new ATOM 286 N LYS A 20 0.673 7.768 2.240 1.00 0.00 N ATOM 287 CA LYS A 20 1.419 7.966 3.471 1.00 0.00 C ATOM 288 C LYS A 20 2.257 9.241 3.354 1.00 0.00 C ATOM 289 O LYS A 20 2.360 10.010 4.308 1.00 0.00 O ATOM 290 CB LYS A 20 2.239 6.719 3.807 1.00 0.00 C ATOM 291 CG LYS A 20 1.327 5.545 4.171 1.00 0.00 C ATOM 292 CD LYS A 20 2.139 4.373 4.726 1.00 0.00 C ATOM 293 CE LYS A 20 1.268 3.124 4.872 1.00 0.00 C ATOM 294 NZ LYS A 20 2.015 2.049 5.563 1.00 0.00 N ATOM 0 H LYS A 20 0.941 6.941 1.707 1.00 0.00 H new ATOM 0 HA LYS A 20 0.739 8.107 4.311 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.863 6.449 2.955 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.911 6.934 4.638 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.593 5.866 4.910 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.773 5.223 3.289 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.978 4.161 4.063 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.559 4.643 5.695 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.365 3.366 5.433 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.949 2.779 3.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.409 1.208 5.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.863 1.807 5.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.298 2.376 6.509 1.00 0.00 H new ATOM 307 N VAL A 21 2.836 9.424 2.177 1.00 0.00 N ATOM 308 CA VAL A 21 3.663 10.592 1.923 1.00 0.00 C ATOM 309 C VAL A 21 2.783 11.844 1.925 1.00 0.00 C ATOM 310 O VAL A 21 3.179 12.884 2.449 1.00 0.00 O ATOM 311 CB VAL A 21 4.440 10.410 0.618 1.00 0.00 C ATOM 312 CG1 VAL A 21 5.041 11.736 0.148 1.00 0.00 C ATOM 313 CG2 VAL A 21 5.524 9.340 0.771 1.00 0.00 C ATOM 0 H VAL A 21 2.749 8.783 1.388 1.00 0.00 H new ATOM 0 HA VAL A 21 4.405 10.714 2.712 1.00 0.00 H new ATOM 0 HB VAL A 21 3.739 10.071 -0.145 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.588 11.578 -0.782 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.242 12.459 -0.019 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.722 12.117 0.909 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.062 9.230 -0.171 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.221 9.638 1.554 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.062 8.390 1.038 1.00 0.00 H new ATOM 323 N GLN A 22 1.607 11.703 1.332 1.00 0.00 N ATOM 324 CA GLN A 22 0.668 12.809 1.258 1.00 0.00 C ATOM 325 C GLN A 22 0.139 13.150 2.653 1.00 0.00 C ATOM 326 O GLN A 22 -0.040 14.321 2.984 1.00 0.00 O ATOM 327 CB GLN A 22 -0.480 12.491 0.299 1.00 0.00 C ATOM 328 CG GLN A 22 -1.355 13.724 0.062 1.00 0.00 C ATOM 329 CD GLN A 22 -2.444 13.434 -0.972 1.00 0.00 C ATOM 330 OE1 GLN A 22 -3.604 13.234 -0.651 1.00 0.00 O ATOM 331 NE2 GLN A 22 -2.007 13.422 -2.229 1.00 0.00 N ATOM 0 H GLN A 22 1.283 10.839 0.898 1.00 0.00 H new ATOM 0 HA GLN A 22 1.193 13.680 0.867 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.078 12.138 -0.651 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -1.087 11.683 0.708 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.814 14.035 1.001 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.736 14.553 -0.280 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.022 13.597 -2.428 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.657 13.237 -2.993 1.00 0.00 H new TER 340 GLN A 22