USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 146 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 7 THR OG1 : rot 180:sc= 0.196 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.174 K(o=-0.17,f=-1.8!) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.241 F(o=-2.4,f=-0.24) USER MOD Single : A 31 ASN : amide:sc= -0.588 K(o=-0.59,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 7 0.617 -11.389 3.015 1.00 0.00 N ATOM 2 CA THR A 7 0.715 -10.331 1.977 1.00 0.00 C ATOM 3 C THR A 7 -0.022 -9.081 2.359 1.00 0.00 C ATOM 4 O THR A 7 -0.529 -8.917 3.469 1.00 0.00 O ATOM 5 CB THR A 7 0.163 -10.856 0.646 1.00 0.00 C ATOM 6 OG1 THR A 7 0.509 -9.980 -0.407 1.00 0.00 O ATOM 7 CG2 THR A 7 -1.346 -11.024 0.612 1.00 0.00 C ATOM 0 HA THR A 7 1.770 -10.076 1.879 1.00 0.00 H new ATOM 0 HB THR A 7 0.613 -11.842 0.530 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.153 -10.327 -1.251 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.648 -11.399 -0.366 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.651 -11.732 1.382 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.823 -10.061 0.795 1.00 0.00 H new ATOM 15 N CYS A 8 -0.077 -8.223 1.383 1.00 0.00 N ATOM 16 CA CYS A 8 -0.739 -6.964 1.473 1.00 0.00 C ATOM 17 C CYS A 8 -2.185 -7.200 1.114 1.00 0.00 C ATOM 18 O CYS A 8 -2.484 -8.136 0.372 1.00 0.00 O ATOM 19 CB CYS A 8 -0.095 -6.007 0.505 1.00 0.00 C ATOM 20 SG CYS A 8 1.729 -6.011 0.486 1.00 0.00 S ATOM 0 H CYS A 8 0.354 -8.390 0.474 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.669 -6.536 2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.451 -6.239 -0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.436 -4.998 0.739 1.00 0.00 H new ATOM 25 N PRO A 9 -3.127 -6.437 1.664 1.00 0.00 N ATOM 26 CA PRO A 9 -4.508 -6.698 1.400 1.00 0.00 C ATOM 27 C PRO A 9 -4.828 -6.771 -0.049 1.00 0.00 C ATOM 28 O PRO A 9 -4.057 -6.372 -0.921 1.00 0.00 O ATOM 29 CB PRO A 9 -5.287 -5.543 2.015 1.00 0.00 C ATOM 30 CG PRO A 9 -4.293 -4.681 2.708 1.00 0.00 C ATOM 31 CD PRO A 9 -2.945 -5.357 2.632 1.00 0.00 C ATOM 0 HA PRO A 9 -4.768 -7.669 1.821 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.818 -4.981 1.247 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.036 -5.911 2.716 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.252 -3.697 2.240 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.583 -4.527 3.747 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.171 -4.661 2.309 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.640 -5.744 3.604 1.00 0.00 H new ATOM 39 N SER A 10 -5.932 -7.413 -0.272 1.00 0.00 N ATOM 40 CA SER A 10 -6.340 -7.701 -1.596 1.00 0.00 C ATOM 41 C SER A 10 -6.425 -6.403 -2.383 1.00 0.00 C ATOM 42 O SER A 10 -7.164 -5.470 -2.067 1.00 0.00 O ATOM 43 CB SER A 10 -7.664 -8.424 -1.601 1.00 0.00 C ATOM 44 OG SER A 10 -7.491 -9.818 -1.790 1.00 0.00 O ATOM 0 H SER A 10 -6.565 -7.746 0.456 1.00 0.00 H new ATOM 0 HA SER A 10 -5.608 -8.357 -2.067 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.182 -8.245 -0.659 1.00 0.00 H new ATOM 0 HB3 SER A 10 -8.296 -8.023 -2.394 1.00 0.00 H new ATOM 0 HG SER A 10 -8.366 -10.260 -1.787 1.00 0.00 H new ATOM 50 N GLY A 11 -5.615 -6.420 -3.422 1.00 0.00 N ATOM 51 CA GLY A 11 -5.502 -5.302 -4.337 1.00 0.00 C ATOM 52 C GLY A 11 -4.330 -4.376 -4.052 1.00 0.00 C ATOM 53 O GLY A 11 -4.170 -3.363 -4.733 1.00 0.00 O ATOM 0 H GLY A 11 -5.015 -7.211 -3.656 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.407 -5.687 -5.352 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.425 -4.723 -4.300 1.00 0.00 H new ATOM 57 N CYS A 12 -3.517 -4.689 -3.040 1.00 0.00 N ATOM 58 CA CYS A 12 -2.393 -3.824 -2.698 1.00 0.00 C ATOM 59 C CYS A 12 -1.321 -3.853 -3.745 1.00 0.00 C ATOM 60 O CYS A 12 -0.872 -4.908 -4.192 1.00 0.00 O ATOM 61 CB CYS A 12 -1.728 -4.314 -1.437 1.00 0.00 C ATOM 62 SG CYS A 12 -0.334 -3.286 -0.874 1.00 0.00 S ATOM 0 H CYS A 12 -3.615 -5.519 -2.455 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.806 -2.821 -2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.473 -4.361 -0.643 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.371 -5.331 -1.600 1.00 0.00 H new ATOM 67 N SER A 13 -0.879 -2.666 -4.078 1.00 0.00 N ATOM 68 CA SER A 13 0.182 -2.475 -5.004 1.00 0.00 C ATOM 69 C SER A 13 1.436 -3.134 -4.480 1.00 0.00 C ATOM 70 O SER A 13 1.851 -2.880 -3.353 1.00 0.00 O ATOM 71 CB SER A 13 0.369 -0.981 -5.222 1.00 0.00 C ATOM 72 OG SER A 13 1.396 -0.713 -6.163 1.00 0.00 O ATOM 0 H SER A 13 -1.260 -1.798 -3.701 1.00 0.00 H new ATOM 0 HA SER A 13 -0.050 -2.937 -5.964 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.567 -0.544 -5.570 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.611 -0.502 -4.273 1.00 0.00 H new ATOM 0 HG SER A 13 1.488 0.256 -6.280 1.00 0.00 H new ATOM 78 N GLY A 14 2.031 -3.989 -5.286 1.00 0.00 N ATOM 79 CA GLY A 14 3.235 -4.671 -4.857 1.00 0.00 C ATOM 80 C GLY A 14 4.314 -3.715 -4.407 1.00 0.00 C ATOM 81 O GLY A 14 5.253 -4.118 -3.724 1.00 0.00 O ATOM 0 H GLY A 14 1.709 -4.226 -6.224 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.992 -5.350 -4.040 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.614 -5.282 -5.677 1.00 0.00 H new ATOM 85 N ASP A 15 4.203 -2.447 -4.786 1.00 0.00 N ATOM 86 CA ASP A 15 5.204 -1.478 -4.391 1.00 0.00 C ATOM 87 C ASP A 15 5.114 -1.175 -2.914 1.00 0.00 C ATOM 88 O ASP A 15 6.084 -0.725 -2.303 1.00 0.00 O ATOM 89 CB ASP A 15 5.120 -0.190 -5.218 1.00 0.00 C ATOM 90 CG ASP A 15 6.455 0.520 -5.315 1.00 0.00 C ATOM 91 OD1 ASP A 15 7.485 -0.171 -5.466 1.00 0.00 O ATOM 92 OD2 ASP A 15 6.471 1.766 -5.241 1.00 0.00 O ATOM 0 H ASP A 15 3.443 -2.076 -5.356 1.00 0.00 H new ATOM 0 HA ASP A 15 6.177 -1.927 -4.591 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.764 -0.427 -6.220 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.387 0.480 -4.769 1.00 0.00 H new ATOM 97 N CYS A 16 3.953 -1.420 -2.335 1.00 0.00 N ATOM 98 CA CYS A 16 3.758 -1.168 -0.921 1.00 0.00 C ATOM 99 C CYS A 16 4.313 -2.353 -0.168 1.00 0.00 C ATOM 100 O CYS A 16 4.482 -2.329 1.050 1.00 0.00 O ATOM 101 CB CYS A 16 2.266 -1.066 -0.615 1.00 0.00 C ATOM 102 SG CYS A 16 1.311 -0.011 -1.766 1.00 0.00 S ATOM 0 H CYS A 16 3.136 -1.791 -2.819 1.00 0.00 H new ATOM 0 HA CYS A 16 4.252 -0.240 -0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.839 -2.069 -0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.143 -0.678 0.396 1.00 0.00 H new ATOM 107 N TYR A 17 4.597 -3.393 -0.938 1.00 0.00 N ATOM 108 CA TYR A 17 5.136 -4.621 -0.438 1.00 0.00 C ATOM 109 C TYR A 17 6.606 -4.415 -0.038 1.00 0.00 C ATOM 110 O TYR A 17 7.294 -3.612 -0.667 1.00 0.00 O ATOM 111 CB TYR A 17 5.000 -5.654 -1.560 1.00 0.00 C ATOM 112 CG TYR A 17 4.925 -7.077 -1.120 1.00 0.00 C ATOM 113 CD1 TYR A 17 6.027 -7.748 -0.629 1.00 0.00 C ATOM 114 CD2 TYR A 17 3.721 -7.747 -1.217 1.00 0.00 C ATOM 115 CE1 TYR A 17 5.931 -9.069 -0.235 1.00 0.00 C ATOM 116 CE2 TYR A 17 3.611 -9.059 -0.832 1.00 0.00 C ATOM 117 CZ TYR A 17 4.717 -9.723 -0.338 1.00 0.00 C ATOM 118 OH TYR A 17 4.612 -11.039 0.049 1.00 0.00 O ATOM 0 H TYR A 17 4.451 -3.393 -1.948 1.00 0.00 H new ATOM 0 HA TYR A 17 4.606 -4.964 0.450 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.104 -5.423 -2.136 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.849 -5.545 -2.235 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.974 -7.235 -0.552 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.854 -7.231 -1.601 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.797 -9.586 0.150 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.664 -9.571 -0.915 1.00 0.00 H new ATOM 0 HH TYR A 17 3.692 -11.347 -0.087 1.00 0.00 H new ATOM 128 N PRO A 18 7.135 -5.116 0.993 1.00 0.00 N ATOM 129 CA PRO A 18 6.421 -6.096 1.812 1.00 0.00 C ATOM 130 C PRO A 18 5.821 -5.466 3.064 1.00 0.00 C ATOM 131 O PRO A 18 5.353 -6.169 3.959 1.00 0.00 O ATOM 132 CB PRO A 18 7.552 -7.059 2.197 1.00 0.00 C ATOM 133 CG PRO A 18 8.741 -6.173 2.360 1.00 0.00 C ATOM 134 CD PRO A 18 8.531 -4.984 1.445 1.00 0.00 C ATOM 0 HA PRO A 18 5.580 -6.557 1.294 1.00 0.00 H new ATOM 0 HB2 PRO A 18 7.324 -7.594 3.119 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.717 -7.810 1.425 1.00 0.00 H new ATOM 0 HG2 PRO A 18 8.843 -5.850 3.396 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.657 -6.704 2.100 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.692 -4.043 1.972 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.225 -5.001 0.604 1.00 0.00 H new ATOM 142 N GLU A 19 5.840 -4.139 3.123 1.00 0.00 N ATOM 143 CA GLU A 19 5.296 -3.438 4.272 1.00 0.00 C ATOM 144 C GLU A 19 3.783 -3.620 4.299 1.00 0.00 C ATOM 145 O GLU A 19 3.194 -3.875 5.346 1.00 0.00 O ATOM 146 CB GLU A 19 5.708 -1.962 4.269 1.00 0.00 C ATOM 147 CG GLU A 19 7.207 -1.757 4.303 1.00 0.00 C ATOM 148 CD GLU A 19 7.703 -1.238 5.638 1.00 0.00 C ATOM 149 OE1 GLU A 19 7.585 -1.972 6.643 1.00 0.00 O ATOM 150 OE2 GLU A 19 8.213 -0.098 5.680 1.00 0.00 O ATOM 0 H GLU A 19 6.223 -3.535 2.395 1.00 0.00 H new ATOM 0 HA GLU A 19 5.708 -3.864 5.187 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.303 -1.481 3.379 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.261 -1.466 5.131 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.703 -2.702 4.080 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.490 -1.055 3.519 1.00 0.00 H new ATOM 157 N CYS A 20 3.176 -3.597 3.120 1.00 0.00 N ATOM 158 CA CYS A 20 1.758 -3.885 3.001 1.00 0.00 C ATOM 159 C CYS A 20 0.891 -2.949 3.841 1.00 0.00 C ATOM 160 O CYS A 20 -0.100 -3.383 4.429 1.00 0.00 O ATOM 161 CB CYS A 20 1.531 -5.325 3.442 1.00 0.00 C ATOM 162 SG CYS A 20 2.269 -6.587 2.355 1.00 0.00 S ATOM 0 H CYS A 20 3.642 -3.383 2.239 1.00 0.00 H new ATOM 0 HA CYS A 20 1.465 -3.734 1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.936 -5.450 4.446 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.458 -5.505 3.506 1.00 0.00 H new ATOM 167 N LYS A 21 1.239 -1.679 3.888 1.00 0.00 N ATOM 168 CA LYS A 21 0.464 -0.712 4.643 1.00 0.00 C ATOM 169 C LYS A 21 -0.892 -0.524 3.985 1.00 0.00 C ATOM 170 O LYS A 21 -0.969 -0.047 2.858 1.00 0.00 O ATOM 171 CB LYS A 21 1.198 0.626 4.735 1.00 0.00 C ATOM 172 CG LYS A 21 2.443 0.620 5.588 1.00 0.00 C ATOM 173 CD LYS A 21 2.989 2.025 5.644 1.00 0.00 C ATOM 174 CE LYS A 21 4.502 2.050 5.649 1.00 0.00 C ATOM 175 NZ LYS A 21 5.036 3.388 6.027 1.00 0.00 N ATOM 0 H LYS A 21 2.054 -1.291 3.412 1.00 0.00 H new ATOM 0 HA LYS A 21 0.326 -1.089 5.656 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.469 0.943 3.728 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.510 1.373 5.131 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.213 0.262 6.592 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.186 -0.059 5.170 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.621 2.591 4.788 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.616 2.523 6.539 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.875 1.300 6.347 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.872 1.778 4.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.076 3.362 6.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.702 4.100 5.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.704 3.638 6.980 1.00 0.00 H new ATOM 189 N PRO A 22 -1.979 -0.906 4.663 1.00 0.00 N ATOM 190 CA PRO A 22 -3.330 -0.784 4.109 1.00 0.00 C ATOM 191 C PRO A 22 -3.560 0.530 3.400 1.00 0.00 C ATOM 192 O PRO A 22 -4.315 0.607 2.439 1.00 0.00 O ATOM 193 CB PRO A 22 -4.220 -0.910 5.328 1.00 0.00 C ATOM 194 CG PRO A 22 -3.461 -1.831 6.222 1.00 0.00 C ATOM 195 CD PRO A 22 -1.988 -1.504 6.010 1.00 0.00 C ATOM 0 HA PRO A 22 -3.525 -1.537 3.345 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.392 0.057 5.801 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.198 -1.317 5.070 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.747 -1.686 7.264 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.669 -2.872 5.976 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.615 -0.810 6.763 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.364 -2.396 6.061 1.00 0.00 H new ATOM 203 N GLY A 23 -2.922 1.562 3.888 1.00 0.00 N ATOM 204 CA GLY A 23 -3.075 2.869 3.285 1.00 0.00 C ATOM 205 C GLY A 23 -2.504 2.918 1.886 1.00 0.00 C ATOM 206 O GLY A 23 -3.096 3.490 0.983 1.00 0.00 O ATOM 0 H GLY A 23 -2.297 1.529 4.693 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.132 3.133 3.254 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.578 3.615 3.906 1.00 0.00 H new ATOM 210 N CYS A 24 -1.377 2.272 1.695 1.00 0.00 N ATOM 211 CA CYS A 24 -0.775 2.219 0.370 1.00 0.00 C ATOM 212 C CYS A 24 -1.440 1.107 -0.407 1.00 0.00 C ATOM 213 O CYS A 24 -1.588 1.163 -1.628 1.00 0.00 O ATOM 214 CB CYS A 24 0.734 1.972 0.457 1.00 0.00 C ATOM 215 SG CYS A 24 1.603 1.901 -1.141 1.00 0.00 S ATOM 0 H CYS A 24 -0.860 1.781 2.424 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.921 3.175 -0.132 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.181 2.762 1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.902 1.034 0.986 1.00 0.00 H new ATOM 220 N CYS A 25 -1.826 0.091 0.336 1.00 0.00 N ATOM 221 CA CYS A 25 -2.463 -1.062 -0.195 1.00 0.00 C ATOM 222 C CYS A 25 -3.829 -0.783 -0.792 1.00 0.00 C ATOM 223 O CYS A 25 -4.106 -1.153 -1.934 1.00 0.00 O ATOM 224 CB CYS A 25 -2.450 -2.152 0.884 1.00 0.00 C ATOM 225 SG CYS A 25 -0.817 -2.907 1.053 1.00 0.00 S ATOM 0 H CYS A 25 -1.696 0.058 1.347 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.903 -1.422 -1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.753 -1.722 1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.182 -2.920 0.634 1.00 0.00 H new ATOM 230 N GLY A 26 -4.688 -0.180 -0.009 1.00 0.00 N ATOM 231 CA GLY A 26 -6.032 0.082 -0.475 1.00 0.00 C ATOM 232 C GLY A 26 -6.421 1.539 -0.677 1.00 0.00 C ATOM 233 O GLY A 26 -7.488 1.799 -1.236 1.00 0.00 O ATOM 0 H GLY A 26 -4.488 0.136 0.940 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.170 -0.440 -1.422 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.730 -0.359 0.237 1.00 0.00 H new ATOM 237 N GLN A 27 -5.657 2.498 -0.165 1.00 0.00 N ATOM 238 CA GLN A 27 -6.096 3.877 -0.266 1.00 0.00 C ATOM 239 C GLN A 27 -4.983 4.910 -0.103 1.00 0.00 C ATOM 240 O GLN A 27 -4.365 5.030 0.951 1.00 0.00 O ATOM 241 CB GLN A 27 -7.182 4.053 0.799 1.00 0.00 C ATOM 242 CG GLN A 27 -6.705 4.444 2.201 1.00 0.00 C ATOM 243 CD GLN A 27 -7.598 5.484 2.857 1.00 0.00 C ATOM 244 OE1 GLN A 27 -8.712 5.741 2.399 1.00 0.00 O ATOM 245 NE2 GLN A 27 -7.113 6.086 3.939 1.00 0.00 N ATOM 0 H GLN A 27 -4.764 2.352 0.306 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.468 4.061 -1.274 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.881 4.814 0.452 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.739 3.119 0.876 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.669 3.554 2.829 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.688 4.832 2.139 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.185 5.843 4.285 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.669 6.791 4.423 1.00 0.00 H new ATOM 254 N VAL A 28 -4.779 5.703 -1.150 1.00 0.00 N ATOM 255 CA VAL A 28 -3.798 6.768 -1.133 1.00 0.00 C ATOM 256 C VAL A 28 -4.501 8.071 -0.815 1.00 0.00 C ATOM 257 O VAL A 28 -5.182 8.643 -1.665 1.00 0.00 O ATOM 258 CB VAL A 28 -3.095 6.939 -2.493 1.00 0.00 C ATOM 259 CG1 VAL A 28 -1.969 7.960 -2.396 1.00 0.00 C ATOM 260 CG2 VAL A 28 -2.582 5.608 -3.019 1.00 0.00 C ATOM 0 H VAL A 28 -5.290 5.621 -2.029 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.049 6.510 -0.385 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.830 7.314 -3.205 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.487 8.064 -3.368 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.377 8.923 -2.088 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.236 7.625 -1.662 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.091 5.761 -3.980 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -1.869 5.187 -2.310 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.418 4.920 -3.145 1.00 0.00 H new ATOM 270 N ASN A 29 -4.321 8.545 0.395 1.00 0.00 N ATOM 271 CA ASN A 29 -4.933 9.800 0.806 1.00 0.00 C ATOM 272 C ASN A 29 -3.865 10.875 0.951 1.00 0.00 C ATOM 273 O ASN A 29 -3.722 11.495 2.004 1.00 0.00 O ATOM 274 CB ASN A 29 -5.720 9.633 2.109 1.00 0.00 C ATOM 275 CG ASN A 29 -6.837 10.657 2.279 1.00 0.00 C ATOM 276 OD1 ASN A 29 -6.719 11.816 1.629 1.00 0.00 O flip ATOM 277 ND2 ASN A 29 -7.807 10.406 2.994 1.00 0.00 N flip ATOM 0 H ASN A 29 -3.760 8.088 1.114 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.639 10.108 0.035 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.148 8.631 2.140 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.033 9.712 2.952 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.866 9.510 3.477 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -8.552 11.094 3.103 1.00 0.00 H new ATOM 284 N LEU A 30 -3.126 11.091 -0.131 1.00 0.00 N ATOM 285 CA LEU A 30 -2.072 12.094 -0.153 1.00 0.00 C ATOM 286 C LEU A 30 -2.616 13.450 -0.608 1.00 0.00 C ATOM 287 O LEU A 30 -1.849 14.353 -0.941 1.00 0.00 O ATOM 288 CB LEU A 30 -0.933 11.657 -1.091 1.00 0.00 C ATOM 289 CG LEU A 30 0.503 12.019 -0.663 1.00 0.00 C ATOM 290 CD1 LEU A 30 0.538 13.139 0.372 1.00 0.00 C ATOM 291 CD2 LEU A 30 1.225 10.785 -0.142 1.00 0.00 C ATOM 0 H LEU A 30 -3.239 10.582 -1.007 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.686 12.193 0.861 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.988 10.575 -1.210 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.115 12.096 -2.072 1.00 0.00 H new ATOM 0 HG LEU A 30 1.020 12.390 -1.548 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.572 13.355 0.639 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.076 14.034 -0.045 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.010 12.829 1.262 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.238 11.055 0.157 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.688 10.385 0.718 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.267 10.030 -0.927 1.00 0.00 H new ATOM 303 N ASN A 31 -3.942 13.589 -0.627 1.00 0.00 N ATOM 304 CA ASN A 31 -4.573 14.834 -1.049 1.00 0.00 C ATOM 305 C ASN A 31 -6.039 14.870 -0.630 1.00 0.00 C ATOM 306 O ASN A 31 -6.723 15.861 -0.957 1.00 0.00 O ATOM 307 CB ASN A 31 -4.465 14.991 -2.567 1.00 0.00 C ATOM 308 CG ASN A 31 -5.016 16.315 -3.055 1.00 0.00 C ATOM 309 OD1 ASN A 31 -4.974 17.320 -2.346 1.00 0.00 O ATOM 310 ND2 ASN A 31 -5.539 16.320 -4.275 1.00 0.00 N ATOM 311 OXT ASN A 31 -6.491 13.904 0.021 1.00 0.00 O ATOM 0 H ASN A 31 -4.596 12.855 -0.355 1.00 0.00 H new ATOM 0 HA ASN A 31 -4.053 15.660 -0.563 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -3.420 14.905 -2.864 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.003 14.177 -3.052 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.927 17.181 -4.660 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.553 15.463 -4.828 1.00 0.00 H new TER 318 ASN A 31