USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.057 USER MOD Single : A 12 SER OG : rot 180:sc= -0.217 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.087 X(o=-0.087,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -0.373 27.135 4.230 1.00 0.00 N ATOM 2 CA PRO A 1 -1.683 26.441 4.026 1.00 0.00 C ATOM 3 C PRO A 1 -1.491 24.922 4.077 1.00 0.00 C ATOM 4 O PRO A 1 -0.532 24.389 3.556 1.00 0.00 O ATOM 5 CB PRO A 1 -2.148 26.872 2.640 1.00 0.00 C ATOM 6 CG PRO A 1 -0.899 27.229 1.927 1.00 0.00 C ATOM 7 CD PRO A 1 0.034 27.781 2.965 1.00 0.00 C ATOM 0 H2 PRO A 1 0.337 26.466 4.528 1.00 0.00 H new ATOM 0 H3 PRO A 1 -0.455 27.832 4.970 1.00 0.00 H new ATOM 0 HA PRO A 1 -2.409 26.697 4.798 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -2.680 26.068 2.131 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -2.830 27.720 2.696 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -0.466 26.355 1.440 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -1.093 27.965 1.147 1.00 0.00 H new ATOM 0 HD2 PRO A 1 1.072 27.554 2.723 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -0.048 28.866 3.032 1.00 0.00 H new ATOM 17 N ALA A 2 -2.397 24.221 4.704 1.00 0.00 N ATOM 18 CA ALA A 2 -2.267 22.738 4.787 1.00 0.00 C ATOM 19 C ALA A 2 -2.923 22.084 3.567 1.00 0.00 C ATOM 20 O ALA A 2 -3.880 21.345 3.686 1.00 0.00 O ATOM 21 CB ALA A 2 -3.006 22.347 6.066 1.00 0.00 C ATOM 0 H ALA A 2 -3.221 24.611 5.162 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.227 22.413 4.803 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.956 21.266 6.199 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.541 22.840 6.920 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.049 22.656 5.993 1.00 0.00 H new ATOM 27 N ILE A 3 -2.417 22.355 2.395 1.00 0.00 N ATOM 28 CA ILE A 3 -3.012 21.752 1.168 1.00 0.00 C ATOM 29 C ILE A 3 -2.141 20.600 0.658 1.00 0.00 C ATOM 30 O ILE A 3 -2.597 19.484 0.506 1.00 0.00 O ATOM 31 CB ILE A 3 -3.046 22.889 0.147 1.00 0.00 C ATOM 32 CG1 ILE A 3 -3.907 24.034 0.687 1.00 0.00 C ATOM 33 CG2 ILE A 3 -3.643 22.380 -1.165 1.00 0.00 C ATOM 34 CD1 ILE A 3 -5.366 23.582 0.770 1.00 0.00 C ATOM 0 H ILE A 3 -1.618 22.968 2.234 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.003 21.337 1.355 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.032 23.247 -0.030 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.552 24.336 1.673 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.822 24.905 0.037 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.667 23.191 -1.893 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.031 21.564 -1.551 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.657 22.021 -0.988 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.978 24.398 1.155 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.717 23.302 -0.223 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.444 22.724 1.438 1.00 0.00 H new ATOM 46 N TYR A 4 -0.891 20.864 0.389 1.00 0.00 N ATOM 47 CA TYR A 4 0.008 19.784 -0.115 1.00 0.00 C ATOM 48 C TYR A 4 0.728 19.115 1.045 1.00 0.00 C ATOM 49 O TYR A 4 1.782 18.529 0.897 1.00 0.00 O ATOM 50 CB TYR A 4 1.001 20.493 -1.018 1.00 0.00 C ATOM 51 CG TYR A 4 0.765 20.074 -2.447 1.00 0.00 C ATOM 52 CD1 TYR A 4 -0.318 20.597 -3.158 1.00 0.00 C ATOM 53 CD2 TYR A 4 1.634 19.162 -3.056 1.00 0.00 C ATOM 54 CE1 TYR A 4 -0.536 20.207 -4.486 1.00 0.00 C ATOM 55 CE2 TYR A 4 1.417 18.773 -4.382 1.00 0.00 C ATOM 56 CZ TYR A 4 0.332 19.295 -5.097 1.00 0.00 C ATOM 57 OH TYR A 4 0.119 18.910 -6.406 1.00 0.00 O ATOM 0 H TYR A 4 -0.453 21.779 0.496 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.539 19.002 -0.642 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.891 21.573 -0.921 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.020 20.248 -0.719 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.986 21.301 -2.685 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.470 18.759 -2.504 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.373 20.610 -5.037 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.087 18.070 -4.855 1.00 0.00 H new ATOM 0 HH TYR A 4 0.813 18.273 -6.677 1.00 0.00 H new ATOM 67 N ILE A 5 0.155 19.208 2.192 1.00 0.00 N ATOM 68 CA ILE A 5 0.770 18.591 3.402 1.00 0.00 C ATOM 69 C ILE A 5 -0.023 17.361 3.826 1.00 0.00 C ATOM 70 O ILE A 5 -0.043 16.977 4.979 1.00 0.00 O ATOM 71 CB ILE A 5 0.691 19.662 4.475 1.00 0.00 C ATOM 72 CG1 ILE A 5 1.395 20.930 3.987 1.00 0.00 C ATOM 73 CG2 ILE A 5 1.367 19.150 5.745 1.00 0.00 C ATOM 74 CD1 ILE A 5 1.564 21.906 5.151 1.00 0.00 C ATOM 0 H ILE A 5 -0.728 19.691 2.358 1.00 0.00 H new ATOM 0 HA ILE A 5 1.795 18.266 3.221 1.00 0.00 H new ATOM 0 HB ILE A 5 -0.353 19.894 4.687 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.369 20.678 3.567 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.815 21.396 3.190 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.313 19.915 6.519 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.859 18.249 6.089 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.411 18.920 5.534 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.066 22.808 4.800 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.585 22.168 5.551 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.162 21.439 5.933 1.00 0.00 H new ATOM 86 N GLY A 6 -0.672 16.749 2.894 1.00 0.00 N ATOM 87 CA GLY A 6 -1.478 15.535 3.205 1.00 0.00 C ATOM 88 C GLY A 6 -1.942 14.881 1.901 1.00 0.00 C ATOM 89 O GLY A 6 -3.074 14.456 1.779 1.00 0.00 O ATOM 0 H GLY A 6 -0.684 17.034 1.915 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.883 14.830 3.786 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.340 15.804 3.816 1.00 0.00 H new ATOM 93 N ALA A 7 -1.078 14.795 0.929 1.00 0.00 N ATOM 94 CA ALA A 7 -1.470 14.166 -0.365 1.00 0.00 C ATOM 95 C ALA A 7 -0.319 13.313 -0.905 1.00 0.00 C ATOM 96 O ALA A 7 -0.185 13.115 -2.096 1.00 0.00 O ATOM 97 CB ALA A 7 -1.756 15.337 -1.306 1.00 0.00 C ATOM 0 H ALA A 7 -0.117 15.133 0.974 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.333 13.509 -0.260 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.052 14.955 -2.283 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.562 15.946 -0.895 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.859 15.947 -1.412 1.00 0.00 H new ATOM 103 N THR A 8 0.513 12.807 -0.036 1.00 0.00 N ATOM 104 CA THR A 8 1.656 11.968 -0.498 1.00 0.00 C ATOM 105 C THR A 8 1.142 10.656 -1.096 1.00 0.00 C ATOM 106 O THR A 8 -0.035 10.497 -1.349 1.00 0.00 O ATOM 107 CB THR A 8 2.482 11.694 0.760 1.00 0.00 C ATOM 108 OG1 THR A 8 3.720 11.102 0.396 1.00 0.00 O ATOM 109 CG2 THR A 8 1.711 10.748 1.682 1.00 0.00 C ATOM 0 H THR A 8 0.451 12.938 0.974 1.00 0.00 H new ATOM 0 HA THR A 8 2.243 12.462 -1.272 1.00 0.00 H new ATOM 0 HB THR A 8 2.671 12.632 1.282 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.249 10.928 1.202 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.300 10.553 2.578 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.763 11.207 1.963 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.520 9.809 1.162 1.00 0.00 H new ATOM 117 N VAL A 9 2.018 9.717 -1.322 1.00 0.00 N ATOM 118 CA VAL A 9 1.583 8.415 -1.902 1.00 0.00 C ATOM 119 C VAL A 9 1.506 7.350 -0.804 1.00 0.00 C ATOM 120 O VAL A 9 0.451 6.825 -0.508 1.00 0.00 O ATOM 121 CB VAL A 9 2.661 8.055 -2.924 1.00 0.00 C ATOM 122 CG1 VAL A 9 2.222 6.822 -3.716 1.00 0.00 C ATOM 123 CG2 VAL A 9 2.865 9.229 -3.885 1.00 0.00 C ATOM 0 H VAL A 9 3.017 9.795 -1.130 1.00 0.00 H new ATOM 0 HA VAL A 9 0.595 8.475 -2.358 1.00 0.00 H new ATOM 0 HB VAL A 9 3.596 7.841 -2.405 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.991 6.565 -4.445 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.075 5.985 -3.034 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.287 7.036 -4.234 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.634 8.973 -4.614 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.930 9.442 -4.403 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.177 10.109 -3.323 1.00 0.00 H new ATOM 133 N GLY A 10 2.616 7.031 -0.195 1.00 0.00 N ATOM 134 CA GLY A 10 2.604 6.002 0.884 1.00 0.00 C ATOM 135 C GLY A 10 3.724 4.990 0.640 1.00 0.00 C ATOM 136 O GLY A 10 3.475 3.875 0.224 1.00 0.00 O ATOM 0 H GLY A 10 3.529 7.438 -0.398 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.735 6.478 1.856 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.640 5.494 0.906 1.00 0.00 H new ATOM 140 N PRO A 11 4.929 5.416 0.907 1.00 0.00 N ATOM 141 CA PRO A 11 6.109 4.540 0.715 1.00 0.00 C ATOM 142 C PRO A 11 6.187 3.489 1.827 1.00 0.00 C ATOM 143 O PRO A 11 6.171 2.300 1.572 1.00 0.00 O ATOM 144 CB PRO A 11 7.287 5.505 0.798 1.00 0.00 C ATOM 145 CG PRO A 11 6.791 6.660 1.610 1.00 0.00 C ATOM 146 CD PRO A 11 5.298 6.744 1.408 1.00 0.00 C ATOM 0 HA PRO A 11 6.081 3.986 -0.223 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.150 5.034 1.269 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.602 5.828 -0.194 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.028 6.518 2.664 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.274 7.586 1.296 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.782 6.976 2.340 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.036 7.526 0.695 1.00 0.00 H new ATOM 154 N SER A 12 6.277 3.916 3.057 1.00 0.00 N ATOM 155 CA SER A 12 6.361 2.940 4.180 1.00 0.00 C ATOM 156 C SER A 12 5.084 2.098 4.247 1.00 0.00 C ATOM 157 O SER A 12 5.133 0.886 4.323 1.00 0.00 O ATOM 158 CB SER A 12 6.506 3.797 5.437 1.00 0.00 C ATOM 159 OG SER A 12 5.355 4.617 5.586 1.00 0.00 O ATOM 0 H SER A 12 6.296 4.898 3.333 1.00 0.00 H new ATOM 0 HA SER A 12 7.192 2.245 4.062 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.627 3.160 6.313 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.400 4.416 5.367 1.00 0.00 H new ATOM 0 HG SER A 12 5.446 5.166 6.393 1.00 0.00 H new ATOM 165 N VAL A 13 3.941 2.728 4.219 1.00 0.00 N ATOM 166 CA VAL A 13 2.666 1.959 4.280 1.00 0.00 C ATOM 167 C VAL A 13 2.663 0.859 3.213 1.00 0.00 C ATOM 168 O VAL A 13 2.253 -0.257 3.461 1.00 0.00 O ATOM 169 CB VAL A 13 1.570 2.986 3.994 1.00 0.00 C ATOM 170 CG1 VAL A 13 0.222 2.275 3.868 1.00 0.00 C ATOM 171 CG2 VAL A 13 1.507 3.994 5.143 1.00 0.00 C ATOM 0 H VAL A 13 3.835 3.741 4.157 1.00 0.00 H new ATOM 0 HA VAL A 13 2.523 1.469 5.243 1.00 0.00 H new ATOM 0 HB VAL A 13 1.794 3.506 3.063 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.558 3.008 3.664 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.266 1.555 3.051 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.003 1.755 4.799 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.726 4.727 4.941 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.283 3.472 6.073 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.467 4.502 5.234 1.00 0.00 H new ATOM 181 N TRP A 14 3.121 1.169 2.030 1.00 0.00 N ATOM 182 CA TRP A 14 3.150 0.143 0.949 1.00 0.00 C ATOM 183 C TRP A 14 4.150 -0.963 1.299 1.00 0.00 C ATOM 184 O TRP A 14 3.964 -2.113 0.953 1.00 0.00 O ATOM 185 CB TRP A 14 3.594 0.910 -0.302 1.00 0.00 C ATOM 186 CG TRP A 14 4.116 -0.047 -1.329 1.00 0.00 C ATOM 187 CD1 TRP A 14 5.412 -0.148 -1.706 1.00 0.00 C ATOM 188 CD2 TRP A 14 3.384 -1.033 -2.112 1.00 0.00 C ATOM 189 NE1 TRP A 14 5.522 -1.132 -2.670 1.00 0.00 N ATOM 190 CE2 TRP A 14 4.299 -1.709 -2.953 1.00 0.00 C ATOM 191 CE3 TRP A 14 2.029 -1.405 -2.172 1.00 0.00 C ATOM 192 CZ2 TRP A 14 3.886 -2.716 -3.825 1.00 0.00 C ATOM 193 CZ3 TRP A 14 1.609 -2.419 -3.049 1.00 0.00 C ATOM 194 CH2 TRP A 14 2.536 -3.074 -3.874 1.00 0.00 C ATOM 0 H TRP A 14 3.476 2.088 1.766 1.00 0.00 H new ATOM 0 HA TRP A 14 2.186 -0.344 0.805 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.755 1.473 -0.711 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.366 1.633 -0.041 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.227 0.444 -1.317 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.399 -1.399 -3.118 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.307 -0.908 -1.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.604 -3.216 -4.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.566 -2.696 -3.088 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.207 -3.853 -4.545 1.00 0.00 H new ATOM 205 N ALA A 15 5.208 -0.624 1.983 1.00 0.00 N ATOM 206 CA ALA A 15 6.218 -1.658 2.353 1.00 0.00 C ATOM 207 C ALA A 15 5.647 -2.599 3.419 1.00 0.00 C ATOM 208 O ALA A 15 5.956 -3.773 3.452 1.00 0.00 O ATOM 209 CB ALA A 15 7.402 -0.870 2.911 1.00 0.00 C ATOM 0 H ALA A 15 5.417 0.322 2.302 1.00 0.00 H new ATOM 0 HA ALA A 15 6.505 -2.279 1.504 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.191 -1.561 3.208 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.781 -0.192 2.146 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.079 -0.294 3.778 1.00 0.00 H new ATOM 215 N TYR A 16 4.820 -2.092 4.291 1.00 0.00 N ATOM 216 CA TYR A 16 4.233 -2.959 5.352 1.00 0.00 C ATOM 217 C TYR A 16 3.123 -3.835 4.768 1.00 0.00 C ATOM 218 O TYR A 16 2.881 -4.934 5.224 1.00 0.00 O ATOM 219 CB TYR A 16 3.661 -1.987 6.385 1.00 0.00 C ATOM 220 CG TYR A 16 4.117 -2.396 7.765 1.00 0.00 C ATOM 221 CD1 TYR A 16 4.213 -3.753 8.097 1.00 0.00 C ATOM 222 CD2 TYR A 16 4.446 -1.419 8.713 1.00 0.00 C ATOM 223 CE1 TYR A 16 4.636 -4.132 9.377 1.00 0.00 C ATOM 224 CE2 TYR A 16 4.870 -1.799 9.992 1.00 0.00 C ATOM 225 CZ TYR A 16 4.965 -3.156 10.324 1.00 0.00 C ATOM 226 OH TYR A 16 5.384 -3.530 11.584 1.00 0.00 O ATOM 0 H TYR A 16 4.525 -1.116 4.315 1.00 0.00 H new ATOM 0 HA TYR A 16 4.970 -3.632 5.789 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.991 -0.971 6.167 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.572 -1.986 6.335 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.961 -4.507 7.366 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.373 -0.372 8.457 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.708 -5.179 9.633 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.124 -1.045 10.723 1.00 0.00 H new ATOM 0 HH TYR A 16 5.573 -2.730 12.117 1.00 0.00 H new ATOM 236 N LEU A 17 2.447 -3.359 3.758 1.00 0.00 N ATOM 237 CA LEU A 17 1.355 -4.166 3.145 1.00 0.00 C ATOM 238 C LEU A 17 1.959 -5.272 2.270 1.00 0.00 C ATOM 239 O LEU A 17 1.389 -6.333 2.107 1.00 0.00 O ATOM 240 CB LEU A 17 0.537 -3.147 2.326 1.00 0.00 C ATOM 241 CG LEU A 17 0.346 -3.620 0.880 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.605 -4.817 0.853 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.245 -2.481 0.046 1.00 0.00 C ATOM 0 H LEU A 17 2.604 -2.446 3.331 1.00 0.00 H new ATOM 0 HA LEU A 17 0.725 -4.675 3.874 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.436 -2.998 2.794 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.044 -2.182 2.331 1.00 0.00 H new ATOM 0 HG LEU A 17 1.310 -3.914 0.465 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.740 -5.152 -0.176 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.185 -5.629 1.447 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.569 -4.525 1.269 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.381 -2.816 -0.982 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.208 -2.187 0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.433 -1.628 0.063 1.00 0.00 H new ATOM 255 N VAL A 18 3.109 -5.026 1.712 1.00 0.00 N ATOM 256 CA VAL A 18 3.755 -6.057 0.849 1.00 0.00 C ATOM 257 C VAL A 18 4.445 -7.113 1.718 1.00 0.00 C ATOM 258 O VAL A 18 4.312 -8.299 1.493 1.00 0.00 O ATOM 259 CB VAL A 18 4.784 -5.287 0.021 1.00 0.00 C ATOM 260 CG1 VAL A 18 5.627 -6.272 -0.792 1.00 0.00 C ATOM 261 CG2 VAL A 18 4.060 -4.330 -0.929 1.00 0.00 C ATOM 0 H VAL A 18 3.632 -4.156 1.815 1.00 0.00 H new ATOM 0 HA VAL A 18 3.037 -6.583 0.220 1.00 0.00 H new ATOM 0 HB VAL A 18 5.433 -4.718 0.687 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.360 -5.723 -1.382 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.143 -6.954 -0.116 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.979 -6.842 -1.458 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.793 -3.780 -1.520 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.411 -4.899 -1.594 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.460 -3.628 -0.350 1.00 0.00 H new ATOM 271 N ALA A 19 5.178 -6.689 2.710 1.00 0.00 N ATOM 272 CA ALA A 19 5.873 -7.667 3.596 1.00 0.00 C ATOM 273 C ALA A 19 4.851 -8.581 4.275 1.00 0.00 C ATOM 274 O ALA A 19 4.991 -9.788 4.285 1.00 0.00 O ATOM 275 CB ALA A 19 6.601 -6.813 4.632 1.00 0.00 C ATOM 0 H ALA A 19 5.326 -5.708 2.946 1.00 0.00 H new ATOM 0 HA ALA A 19 6.559 -8.311 3.045 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.139 -7.461 5.324 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.308 -6.154 4.128 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.876 -6.214 5.184 1.00 0.00 H new ATOM 281 N LEU A 20 3.823 -8.014 4.844 1.00 0.00 N ATOM 282 CA LEU A 20 2.792 -8.850 5.525 1.00 0.00 C ATOM 283 C LEU A 20 2.120 -9.788 4.518 1.00 0.00 C ATOM 284 O LEU A 20 1.998 -10.974 4.749 1.00 0.00 O ATOM 285 CB LEU A 20 1.780 -7.850 6.083 1.00 0.00 C ATOM 286 CG LEU A 20 2.405 -7.102 7.261 1.00 0.00 C ATOM 287 CD1 LEU A 20 1.370 -6.157 7.869 1.00 0.00 C ATOM 288 CD2 LEU A 20 2.857 -8.111 8.320 1.00 0.00 C ATOM 0 H LEU A 20 3.652 -7.009 4.867 1.00 0.00 H new ATOM 0 HA LEU A 20 3.220 -9.478 6.306 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.482 -7.145 5.307 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.878 -8.370 6.405 1.00 0.00 H new ATOM 0 HG LEU A 20 3.264 -6.527 6.914 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.814 -5.623 8.709 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.044 -5.441 7.115 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.512 -6.732 8.217 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.303 -7.580 9.161 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.997 -8.684 8.667 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.593 -8.788 7.887 1.00 0.00 H new ATOM 300 N VAL A 21 1.681 -9.266 3.405 1.00 0.00 N ATOM 301 CA VAL A 21 1.016 -10.129 2.386 1.00 0.00 C ATOM 302 C VAL A 21 2.049 -11.005 1.673 1.00 0.00 C ATOM 303 O VAL A 21 1.709 -11.885 0.907 1.00 0.00 O ATOM 304 CB VAL A 21 0.373 -9.154 1.400 1.00 0.00 C ATOM 305 CG1 VAL A 21 -0.137 -9.923 0.181 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.799 -8.441 2.079 1.00 0.00 C ATOM 0 H VAL A 21 1.754 -8.279 3.157 1.00 0.00 H new ATOM 0 HA VAL A 21 0.284 -10.802 2.833 1.00 0.00 H new ATOM 0 HB VAL A 21 1.112 -8.419 1.083 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.596 -9.228 -0.522 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.697 -10.432 -0.303 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.876 -10.659 0.498 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.258 -7.745 1.376 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.538 -9.177 2.396 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.437 -7.892 2.948 1.00 0.00 H new ATOM 316 N GLY A 22 3.310 -10.770 1.913 1.00 0.00 N ATOM 317 CA GLY A 22 4.360 -11.589 1.243 1.00 0.00 C ATOM 318 C GLY A 22 4.631 -12.851 2.064 1.00 0.00 C ATOM 319 O GLY A 22 4.937 -13.898 1.528 1.00 0.00 O ATOM 0 H GLY A 22 3.658 -10.047 2.543 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.037 -11.860 0.238 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.276 -11.008 1.138 1.00 0.00 H new ATOM 323 N ALA A 23 4.524 -12.763 3.362 1.00 0.00 N ATOM 324 CA ALA A 23 4.778 -13.958 4.215 1.00 0.00 C ATOM 325 C ALA A 23 3.640 -14.973 4.066 1.00 0.00 C ATOM 326 O ALA A 23 3.859 -16.169 4.069 1.00 0.00 O ATOM 327 CB ALA A 23 4.831 -13.420 5.646 1.00 0.00 C ATOM 0 H ALA A 23 4.271 -11.914 3.869 1.00 0.00 H new ATOM 0 HA ALA A 23 5.698 -14.472 3.937 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.015 -14.242 6.337 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.634 -12.688 5.730 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.881 -12.946 5.892 1.00 0.00 H new ATOM 333 N ALA A 24 2.428 -14.508 3.942 1.00 0.00 N ATOM 334 CA ALA A 24 1.280 -15.450 3.797 1.00 0.00 C ATOM 335 C ALA A 24 1.142 -15.906 2.341 1.00 0.00 C ATOM 336 O ALA A 24 0.485 -16.885 2.048 1.00 0.00 O ATOM 337 CB ALA A 24 0.052 -14.645 4.224 1.00 0.00 C ATOM 0 H ALA A 24 2.182 -13.518 3.935 1.00 0.00 H new ATOM 0 HA ALA A 24 1.410 -16.350 4.398 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.838 -15.270 4.145 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.174 -14.315 5.256 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.057 -13.776 3.576 1.00 0.00 H new ATOM 343 N ALA A 25 1.755 -15.204 1.427 1.00 0.00 N ATOM 344 CA ALA A 25 1.653 -15.601 -0.008 1.00 0.00 C ATOM 345 C ALA A 25 2.665 -16.705 -0.330 1.00 0.00 C ATOM 346 O ALA A 25 2.804 -17.119 -1.463 1.00 0.00 O ATOM 347 CB ALA A 25 1.980 -14.330 -0.793 1.00 0.00 C ATOM 0 H ALA A 25 2.321 -14.375 1.610 1.00 0.00 H new ATOM 0 HA ALA A 25 0.667 -15.995 -0.257 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.927 -14.538 -1.862 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.262 -13.551 -0.539 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.985 -13.994 -0.539 1.00 0.00 H new ATOM 353 N VAL A 26 3.372 -17.186 0.655 1.00 0.00 N ATOM 354 CA VAL A 26 4.372 -18.263 0.398 1.00 0.00 C ATOM 355 C VAL A 26 3.796 -19.625 0.790 1.00 0.00 C ATOM 356 O VAL A 26 4.308 -20.660 0.409 1.00 0.00 O ATOM 357 CB VAL A 26 5.570 -17.915 1.280 1.00 0.00 C ATOM 358 CG1 VAL A 26 6.625 -19.017 1.168 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.173 -16.586 0.820 1.00 0.00 C ATOM 0 H VAL A 26 3.302 -16.881 1.626 1.00 0.00 H new ATOM 0 HA VAL A 26 4.647 -18.325 -0.655 1.00 0.00 H new ATOM 0 HB VAL A 26 5.244 -17.828 2.316 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.479 -18.768 1.797 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.197 -19.965 1.495 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.951 -19.104 0.132 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.028 -16.337 1.449 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.498 -16.674 -0.217 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.423 -15.799 0.900 1.00 0.00 H new ATOM 369 N THR A 27 2.735 -19.635 1.547 1.00 0.00 N ATOM 370 CA THR A 27 2.126 -20.931 1.963 1.00 0.00 C ATOM 371 C THR A 27 0.796 -21.150 1.237 1.00 0.00 C ATOM 372 O THR A 27 0.316 -22.260 1.122 1.00 0.00 O ATOM 373 CB THR A 27 1.897 -20.794 3.470 1.00 0.00 C ATOM 374 OG1 THR A 27 1.394 -22.018 3.986 1.00 0.00 O ATOM 375 CG2 THR A 27 0.891 -19.674 3.735 1.00 0.00 C ATOM 0 H THR A 27 2.262 -18.802 1.896 1.00 0.00 H new ATOM 0 HA THR A 27 2.763 -21.782 1.721 1.00 0.00 H new ATOM 0 HB THR A 27 2.841 -20.555 3.960 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.249 -21.931 4.951 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.729 -19.577 4.808 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.280 -18.735 3.341 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.054 -19.910 3.245 1.00 0.00 H new ATOM 383 N ALA A 28 0.196 -20.099 0.748 1.00 0.00 N ATOM 384 CA ALA A 28 -1.102 -20.250 0.030 1.00 0.00 C ATOM 385 C ALA A 28 -0.863 -20.727 -1.405 1.00 0.00 C ATOM 386 O ALA A 28 -1.709 -21.358 -2.008 1.00 0.00 O ATOM 387 CB ALA A 28 -1.721 -18.852 0.036 1.00 0.00 C ATOM 0 H ALA A 28 0.548 -19.144 0.814 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.752 -20.986 0.502 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.683 -18.878 -0.476 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.866 -18.523 1.065 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.056 -18.157 -0.477 1.00 0.00 H new ATOM 393 N ALA A 29 0.282 -20.430 -1.956 1.00 0.00 N ATOM 394 CA ALA A 29 0.573 -20.866 -3.353 1.00 0.00 C ATOM 395 C ALA A 29 1.561 -22.036 -3.346 1.00 0.00 C ATOM 396 O ALA A 29 2.721 -21.882 -3.669 1.00 0.00 O ATOM 397 CB ALA A 29 1.192 -19.644 -4.030 1.00 0.00 C ATOM 0 H ALA A 29 1.028 -19.905 -1.501 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.321 -21.209 -3.873 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.435 -19.885 -5.065 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.482 -18.817 -4.007 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.101 -19.357 -3.502 1.00 0.00 H new ATOM 403 N ASN A 30 1.110 -23.205 -2.982 1.00 0.00 N ATOM 404 CA ASN A 30 2.024 -24.382 -2.955 1.00 0.00 C ATOM 405 C ASN A 30 1.655 -25.362 -4.073 1.00 0.00 C ATOM 406 O ASN A 30 2.489 -25.586 -4.935 1.00 0.00 O ATOM 407 CB ASN A 30 1.804 -25.024 -1.585 1.00 0.00 C ATOM 408 CG ASN A 30 3.151 -25.218 -0.889 1.00 0.00 C ATOM 409 OD1 ASN A 30 3.486 -26.314 -0.482 1.00 0.00 O ATOM 410 ND2 ASN A 30 3.946 -24.195 -0.735 1.00 0.00 N ATOM 411 OXT ASN A 30 0.547 -25.869 -4.048 1.00 0.00 O ATOM 0 H ASN A 30 0.148 -23.396 -2.702 1.00 0.00 H new ATOM 0 HA ASN A 30 3.066 -24.100 -3.110 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.156 -24.393 -0.976 1.00 0.00 H new ATOM 0 HB3 ASN A 30 1.300 -25.984 -1.698 1.00 0.00 H new ATOM 0 HD21 ASN A 30 4.848 -24.315 -0.274 1.00 0.00 H new ATOM 0 HD22 ASN A 30 3.666 -23.275 -1.076 1.00 0.00 H new TER 418 ASN A 30