USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 235 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 22 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 24 ASN : amide:sc= -0.067 X(o=-0.067,f=-0.51) USER MOD Single : A 1 VAL N :NH3+ 170:sc= -0.225 (180deg=-0.562) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.951 K(o=0.95,f=-0.025) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -157:sc= -0.038 (180deg=-0.691) USER MOD Single : A 14 ASN : amide:sc= -3.12 K(o=-3.1,f=-0.031) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 4.796 2.632 -2.997 1.00 70.25 N ATOM 2 CA VAL A 1 3.977 2.266 -4.147 1.00 10.20 C ATOM 3 C VAL A 1 4.079 0.774 -4.442 1.00 34.12 C ATOM 4 O VAL A 1 4.579 0.370 -5.493 1.00 12.15 O ATOM 5 CB VAL A 1 4.389 3.056 -5.404 1.00 21.24 C ATOM 6 CG1 VAL A 1 3.916 4.498 -5.307 1.00 52.12 C ATOM 7 CG2 VAL A 1 5.896 2.993 -5.602 1.00 21.34 C ATOM 0 H1 VAL A 1 4.844 3.668 -2.921 1.00 70.25 H new ATOM 0 H2 VAL A 1 4.374 2.240 -2.131 1.00 70.25 H new ATOM 0 H3 VAL A 1 5.755 2.249 -3.118 1.00 70.25 H new ATOM 0 HA VAL A 1 2.946 2.513 -3.893 1.00 10.20 H new ATOM 0 HB VAL A 1 3.912 2.600 -6.271 1.00 21.24 H new ATOM 0 HG11 VAL A 1 4.216 5.040 -6.204 1.00 52.12 H new ATOM 0 HG12 VAL A 1 2.830 4.519 -5.216 1.00 52.12 H new ATOM 0 HG13 VAL A 1 4.362 4.969 -4.431 1.00 52.12 H new ATOM 0 HG21 VAL A 1 6.170 3.556 -6.494 1.00 21.34 H new ATOM 0 HG22 VAL A 1 6.395 3.423 -4.734 1.00 21.34 H new ATOM 0 HG23 VAL A 1 6.204 1.954 -5.720 1.00 21.34 H new ATOM 17 N LEU A 2 3.601 -0.042 -3.508 1.00 52.44 N ATOM 18 CA LEU A 2 3.637 -1.491 -3.668 1.00 31.32 C ATOM 19 C LEU A 2 2.815 -1.927 -4.877 1.00 12.14 C ATOM 20 O LEU A 2 3.213 -2.824 -5.619 1.00 2.41 O ATOM 21 CB LEU A 2 3.111 -2.176 -2.405 1.00 74.13 C ATOM 22 CG LEU A 2 3.625 -3.593 -2.146 1.00 52.41 C ATOM 23 CD1 LEU A 2 3.172 -4.535 -3.250 1.00 70.23 C ATOM 24 CD2 LEU A 2 5.142 -3.596 -2.028 1.00 70.13 C ATOM 0 H LEU A 2 3.184 0.276 -2.633 1.00 52.44 H new ATOM 0 HA LEU A 2 4.673 -1.788 -3.831 1.00 31.32 H new ATOM 0 HB2 LEU A 2 3.367 -1.556 -1.546 1.00 74.13 H new ATOM 0 HB3 LEU A 2 2.023 -2.210 -2.461 1.00 74.13 H new ATOM 0 HG LEU A 2 3.207 -3.945 -1.203 1.00 52.41 H new ATOM 0 HD11 LEU A 2 3.547 -5.538 -3.049 1.00 70.23 H new ATOM 0 HD12 LEU A 2 2.083 -4.555 -3.287 1.00 70.23 H new ATOM 0 HD13 LEU A 2 3.561 -4.187 -4.207 1.00 70.23 H new ATOM 0 HD21 LEU A 2 5.491 -4.612 -1.844 1.00 70.13 H new ATOM 0 HD22 LEU A 2 5.580 -3.225 -2.955 1.00 70.13 H new ATOM 0 HD23 LEU A 2 5.444 -2.953 -1.201 1.00 70.13 H new ATOM 36 N GLU A 3 1.667 -1.284 -5.068 1.00 41.12 N ATOM 37 CA GLU A 3 0.790 -1.605 -6.188 1.00 42.22 C ATOM 38 C GLU A 3 1.521 -1.436 -7.517 1.00 40.11 C ATOM 39 O GLU A 3 1.140 -2.026 -8.528 1.00 52.12 O ATOM 40 CB GLU A 3 -0.454 -0.715 -6.161 1.00 75.33 C ATOM 41 CG GLU A 3 -1.717 -1.447 -5.738 1.00 61.41 C ATOM 42 CD GLU A 3 -2.258 -2.355 -6.826 1.00 43.33 C ATOM 43 OE1 GLU A 3 -2.227 -1.947 -8.007 1.00 34.43 O ATOM 44 OE2 GLU A 3 -2.711 -3.471 -6.498 1.00 11.20 O ATOM 0 H GLU A 3 1.323 -0.539 -4.462 1.00 41.12 H new ATOM 0 HA GLU A 3 0.485 -2.647 -6.091 1.00 42.22 H new ATOM 0 HB2 GLU A 3 -0.280 0.117 -5.478 1.00 75.33 H new ATOM 0 HB3 GLU A 3 -0.606 -0.288 -7.152 1.00 75.33 H new ATOM 0 HG2 GLU A 3 -1.508 -2.039 -4.847 1.00 61.41 H new ATOM 0 HG3 GLU A 3 -2.480 -0.718 -5.465 1.00 61.41 H new ATOM 51 N LYS A 4 2.574 -0.625 -7.508 1.00 33.13 N ATOM 52 CA LYS A 4 3.360 -0.377 -8.710 1.00 71.33 C ATOM 53 C LYS A 4 4.436 -1.444 -8.886 1.00 72.14 C ATOM 54 O LYS A 4 4.737 -1.856 -10.007 1.00 35.23 O ATOM 55 CB LYS A 4 4.006 1.008 -8.645 1.00 44.31 C ATOM 56 CG LYS A 4 4.029 1.732 -9.980 1.00 51.42 C ATOM 57 CD LYS A 4 4.853 0.978 -11.010 1.00 2.02 C ATOM 58 CE LYS A 4 5.389 1.910 -12.086 1.00 61.20 C ATOM 59 NZ LYS A 4 4.557 1.868 -13.320 1.00 61.04 N ATOM 0 H LYS A 4 2.903 -0.128 -6.680 1.00 33.13 H new ATOM 0 HA LYS A 4 2.689 -0.418 -9.568 1.00 71.33 H new ATOM 0 HB2 LYS A 4 3.467 1.618 -7.920 1.00 44.31 H new ATOM 0 HB3 LYS A 4 5.028 0.906 -8.279 1.00 44.31 H new ATOM 0 HG2 LYS A 4 3.010 1.853 -10.347 1.00 51.42 H new ATOM 0 HG3 LYS A 4 4.441 2.732 -9.845 1.00 51.42 H new ATOM 0 HD2 LYS A 4 5.684 0.476 -10.515 1.00 2.02 H new ATOM 0 HD3 LYS A 4 4.241 0.203 -11.471 1.00 2.02 H new ATOM 0 HE2 LYS A 4 5.418 2.930 -11.702 1.00 61.20 H new ATOM 0 HE3 LYS A 4 6.414 1.632 -12.330 1.00 61.20 H new ATOM 0 HZ1 LYS A 4 4.955 2.516 -14.029 1.00 61.04 H new ATOM 0 HZ2 LYS A 4 4.550 0.900 -13.701 1.00 61.04 H new ATOM 0 HZ3 LYS A 4 3.584 2.158 -13.093 1.00 61.04 H new ATOM 73 N TRP A 5 5.010 -1.887 -7.774 1.00 63.32 N ATOM 74 CA TRP A 5 6.052 -2.908 -7.807 1.00 11.24 C ATOM 75 C TRP A 5 5.456 -4.285 -8.076 1.00 23.21 C ATOM 76 O TRP A 5 6.093 -5.136 -8.697 1.00 22.32 O ATOM 77 CB TRP A 5 6.823 -2.921 -6.485 1.00 73.15 C ATOM 78 CG TRP A 5 7.280 -1.562 -6.051 1.00 12.43 C ATOM 79 CD1 TRP A 5 7.116 -0.997 -4.818 1.00 72.20 C ATOM 80 CD2 TRP A 5 7.974 -0.596 -6.847 1.00 42.43 C ATOM 81 NE1 TRP A 5 7.666 0.262 -4.800 1.00 64.34 N ATOM 82 CE2 TRP A 5 8.200 0.531 -6.033 1.00 1.32 C ATOM 83 CE3 TRP A 5 8.429 -0.573 -8.169 1.00 31.55 C ATOM 84 CZ2 TRP A 5 8.859 1.666 -6.498 1.00 70.13 C ATOM 85 CZ3 TRP A 5 9.083 0.554 -8.629 1.00 75.52 C ATOM 86 CH2 TRP A 5 9.293 1.660 -7.796 1.00 43.20 C ATOM 0 H TRP A 5 4.772 -1.556 -6.839 1.00 63.32 H new ATOM 0 HA TRP A 5 6.739 -2.666 -8.618 1.00 11.24 H new ATOM 0 HB2 TRP A 5 6.190 -3.349 -5.708 1.00 73.15 H new ATOM 0 HB3 TRP A 5 7.690 -3.573 -6.585 1.00 73.15 H new ATOM 0 HD1 TRP A 5 6.626 -1.471 -3.980 1.00 72.20 H new ATOM 0 HE1 TRP A 5 7.675 0.894 -3.999 1.00 64.34 H new ATOM 0 HE3 TRP A 5 8.272 -1.421 -8.819 1.00 31.55 H new ATOM 0 HZ2 TRP A 5 9.022 2.520 -5.858 1.00 70.13 H new ATOM 0 HZ3 TRP A 5 9.438 0.582 -9.648 1.00 75.52 H new ATOM 0 HH2 TRP A 5 9.808 2.526 -8.186 1.00 43.20 H new ATOM 97 N ARG A 6 4.232 -4.498 -7.605 1.00 52.03 N ATOM 98 CA ARG A 6 3.551 -5.773 -7.795 1.00 62.31 C ATOM 99 C ARG A 6 3.060 -5.919 -9.232 1.00 51.34 C ATOM 100 O ARG A 6 2.881 -7.030 -9.728 1.00 64.31 O ATOM 101 CB ARG A 6 2.373 -5.896 -6.827 1.00 40.11 C ATOM 102 CG ARG A 6 2.218 -7.285 -6.229 1.00 52.34 C ATOM 103 CD ARG A 6 0.828 -7.489 -5.648 1.00 14.21 C ATOM 104 NE ARG A 6 0.674 -6.832 -4.353 1.00 2.24 N ATOM 105 CZ ARG A 6 -0.304 -7.111 -3.498 1.00 51.44 C ATOM 106 NH1 ARG A 6 -1.211 -8.030 -3.801 1.00 2.43 N ATOM 107 NH2 ARG A 6 -0.377 -6.470 -2.339 1.00 4.22 N ATOM 0 H ARG A 6 3.691 -3.804 -7.089 1.00 52.03 H new ATOM 0 HA ARG A 6 4.265 -6.571 -7.591 1.00 62.31 H new ATOM 0 HB2 ARG A 6 2.500 -5.174 -6.020 1.00 40.11 H new ATOM 0 HB3 ARG A 6 1.454 -5.630 -7.350 1.00 40.11 H new ATOM 0 HG2 ARG A 6 2.407 -8.036 -6.996 1.00 52.34 H new ATOM 0 HG3 ARG A 6 2.965 -7.432 -5.449 1.00 52.34 H new ATOM 0 HD2 ARG A 6 0.084 -7.099 -6.343 1.00 14.21 H new ATOM 0 HD3 ARG A 6 0.634 -8.556 -5.538 1.00 14.21 H new ATOM 0 HE ARG A 6 1.355 -6.119 -4.090 1.00 2.24 H new ATOM 0 HH11 ARG A 6 -1.159 -8.524 -4.692 1.00 2.43 H new ATOM 0 HH12 ARG A 6 -1.961 -8.243 -3.143 1.00 2.43 H new ATOM 0 HH21 ARG A 6 0.318 -5.762 -2.103 1.00 4.22 H new ATOM 0 HH22 ARG A 6 -1.128 -6.685 -1.684 1.00 4.22 H new ATOM 121 N ASN A 7 2.843 -4.787 -9.895 1.00 72.44 N ATOM 122 CA ASN A 7 2.371 -4.789 -11.275 1.00 51.24 C ATOM 123 C ASN A 7 3.543 -4.766 -12.251 1.00 45.42 C ATOM 124 O ASN A 7 3.424 -5.212 -13.393 1.00 22.31 O ATOM 125 CB ASN A 7 1.460 -3.585 -11.526 1.00 63.10 C ATOM 126 CG ASN A 7 -0.005 -3.914 -11.311 1.00 45.40 C ATOM 127 OD1 ASN A 7 -0.572 -4.755 -12.008 1.00 13.31 O ATOM 128 ND2 ASN A 7 -0.624 -3.249 -10.342 1.00 43.24 N ATOM 0 H ASN A 7 2.986 -3.858 -9.499 1.00 72.44 H new ATOM 0 HA ASN A 7 1.804 -5.706 -11.437 1.00 51.24 H new ATOM 0 HB2 ASN A 7 1.748 -2.770 -10.862 1.00 63.10 H new ATOM 0 HB3 ASN A 7 1.604 -3.230 -12.547 1.00 63.10 H new ATOM 0 HD21 ASN A 7 -1.610 -3.427 -10.151 1.00 43.24 H new ATOM 0 HD22 ASN A 7 -0.113 -2.560 -9.789 1.00 43.24 H new ATOM 135 N LEU A 8 4.676 -4.243 -11.794 1.00 51.23 N ATOM 136 CA LEU A 8 5.872 -4.162 -12.626 1.00 54.41 C ATOM 137 C LEU A 8 6.304 -5.547 -13.095 1.00 72.20 C ATOM 138 O LEU A 8 6.428 -5.797 -14.295 1.00 13.23 O ATOM 139 CB LEU A 8 7.010 -3.494 -11.853 1.00 23.10 C ATOM 140 CG LEU A 8 7.713 -2.335 -12.560 1.00 54.35 C ATOM 141 CD1 LEU A 8 6.711 -1.253 -12.936 1.00 24.22 C ATOM 142 CD2 LEU A 8 8.814 -1.762 -11.681 1.00 4.12 C ATOM 0 H LEU A 8 4.792 -3.869 -10.852 1.00 51.23 H new ATOM 0 HA LEU A 8 5.635 -3.560 -13.503 1.00 54.41 H new ATOM 0 HB2 LEU A 8 6.613 -3.128 -10.906 1.00 23.10 H new ATOM 0 HB3 LEU A 8 7.755 -4.253 -11.615 1.00 23.10 H new ATOM 0 HG LEU A 8 8.168 -2.715 -13.475 1.00 54.35 H new ATOM 0 HD11 LEU A 8 7.229 -0.436 -13.438 1.00 24.22 H new ATOM 0 HD12 LEU A 8 5.958 -1.671 -13.605 1.00 24.22 H new ATOM 0 HD13 LEU A 8 6.227 -0.876 -12.035 1.00 24.22 H new ATOM 0 HD21 LEU A 8 9.303 -0.938 -12.201 1.00 4.12 H new ATOM 0 HD22 LEU A 8 8.383 -1.398 -10.749 1.00 4.12 H new ATOM 0 HD23 LEU A 8 9.547 -2.539 -11.463 1.00 4.12 H new ATOM 154 N CYS A 9 6.530 -6.445 -12.142 1.00 52.41 N ATOM 155 CA CYS A 9 6.947 -7.806 -12.458 1.00 32.45 C ATOM 156 C CYS A 9 6.007 -8.440 -13.478 1.00 34.35 C ATOM 157 O CYS A 9 6.444 -9.146 -14.385 1.00 72.41 O ATOM 158 CB CYS A 9 6.988 -8.656 -11.187 1.00 24.42 C ATOM 159 SG CYS A 9 8.285 -8.178 -10.021 1.00 30.11 S ATOM 0 H CYS A 9 6.431 -6.255 -11.145 1.00 52.41 H new ATOM 0 HA CYS A 9 7.947 -7.763 -12.891 1.00 32.45 H new ATOM 0 HB2 CYS A 9 6.022 -8.589 -10.687 1.00 24.42 H new ATOM 0 HB3 CYS A 9 7.131 -9.700 -11.465 1.00 24.42 H new ATOM 0 HG CYS A 9 8.238 -8.953 -8.978 1.00 30.11 H new ATOM 165 N GLY A 10 4.711 -8.184 -13.320 1.00 63.23 N ATOM 166 CA GLY A 10 3.729 -8.739 -14.234 1.00 2.24 C ATOM 167 C GLY A 10 4.032 -8.408 -15.681 1.00 42.05 C ATOM 168 O GLY A 10 3.606 -9.120 -16.591 1.00 55.50 O ATOM 0 H GLY A 10 4.324 -7.603 -12.576 1.00 63.23 H new ATOM 0 HA2 GLY A 10 3.694 -9.822 -14.112 1.00 2.24 H new ATOM 0 HA3 GLY A 10 2.741 -8.357 -13.976 1.00 2.24 H new ATOM 172 N VAL A 11 4.770 -7.323 -15.897 1.00 60.43 N ATOM 173 CA VAL A 11 5.129 -6.899 -17.245 1.00 42.11 C ATOM 174 C VAL A 11 6.503 -7.428 -17.640 1.00 24.00 C ATOM 175 O VAL A 11 6.710 -7.866 -18.772 1.00 22.12 O ATOM 176 CB VAL A 11 5.127 -5.364 -17.369 1.00 42.32 C ATOM 177 CG1 VAL A 11 5.873 -4.928 -18.621 1.00 64.11 C ATOM 178 CG2 VAL A 11 3.702 -4.832 -17.376 1.00 0.11 C ATOM 0 H VAL A 11 5.131 -6.722 -15.156 1.00 60.43 H new ATOM 0 HA VAL A 11 4.377 -7.312 -17.918 1.00 42.11 H new ATOM 0 HB VAL A 11 5.642 -4.947 -16.504 1.00 42.32 H new ATOM 0 HG11 VAL A 11 5.861 -3.840 -18.692 1.00 64.11 H new ATOM 0 HG12 VAL A 11 6.904 -5.277 -18.570 1.00 64.11 H new ATOM 0 HG13 VAL A 11 5.389 -5.354 -19.500 1.00 64.11 H new ATOM 0 HG21 VAL A 11 3.720 -3.746 -17.464 1.00 0.11 H new ATOM 0 HG22 VAL A 11 3.160 -5.256 -18.221 1.00 0.11 H new ATOM 0 HG23 VAL A 11 3.204 -5.113 -16.448 1.00 0.11 H new ATOM 188 N VAL A 12 7.441 -7.385 -16.699 1.00 0.23 N ATOM 189 CA VAL A 12 8.796 -7.862 -16.947 1.00 43.53 C ATOM 190 C VAL A 12 8.814 -9.367 -17.186 1.00 22.11 C ATOM 191 O VAL A 12 9.749 -9.902 -17.783 1.00 1.43 O ATOM 192 CB VAL A 12 9.733 -7.528 -15.771 1.00 61.10 C ATOM 193 CG1 VAL A 12 11.136 -8.052 -16.040 1.00 35.11 C ATOM 194 CG2 VAL A 12 9.755 -6.028 -15.517 1.00 20.43 C ATOM 0 H VAL A 12 7.287 -7.024 -15.757 1.00 0.23 H new ATOM 0 HA VAL A 12 9.152 -7.351 -17.842 1.00 43.53 H new ATOM 0 HB VAL A 12 9.353 -8.020 -14.876 1.00 61.10 H new ATOM 0 HG11 VAL A 12 11.784 -7.807 -15.198 1.00 35.11 H new ATOM 0 HG12 VAL A 12 11.102 -9.134 -16.168 1.00 35.11 H new ATOM 0 HG13 VAL A 12 11.529 -7.591 -16.946 1.00 35.11 H new ATOM 0 HG21 VAL A 12 10.422 -5.810 -14.683 1.00 20.43 H new ATOM 0 HG22 VAL A 12 10.110 -5.513 -16.410 1.00 20.43 H new ATOM 0 HG23 VAL A 12 8.749 -5.685 -15.276 1.00 20.43 H new ATOM 204 N LYS A 13 7.774 -10.047 -16.716 1.00 60.41 N ATOM 205 CA LYS A 13 7.668 -11.492 -16.879 1.00 75.40 C ATOM 206 C LYS A 13 6.878 -11.841 -18.137 1.00 25.41 C ATOM 207 O LYS A 13 6.680 -13.014 -18.451 1.00 23.20 O ATOM 208 CB LYS A 13 6.996 -12.116 -15.654 1.00 21.55 C ATOM 209 CG LYS A 13 7.810 -13.228 -15.014 1.00 3.43 C ATOM 210 CD LYS A 13 6.921 -14.228 -14.295 1.00 13.11 C ATOM 211 CE LYS A 13 6.459 -15.335 -15.230 1.00 20.55 C ATOM 212 NZ LYS A 13 5.149 -15.017 -15.863 1.00 3.03 N ATOM 0 H LYS A 13 6.992 -9.620 -16.219 1.00 60.41 H new ATOM 0 HA LYS A 13 8.675 -11.896 -16.979 1.00 75.40 H new ATOM 0 HB2 LYS A 13 6.815 -11.337 -14.913 1.00 21.55 H new ATOM 0 HB3 LYS A 13 6.023 -12.511 -15.946 1.00 21.55 H new ATOM 0 HG2 LYS A 13 8.391 -13.742 -15.780 1.00 3.43 H new ATOM 0 HG3 LYS A 13 8.521 -12.799 -14.308 1.00 3.43 H new ATOM 0 HD2 LYS A 13 7.464 -14.662 -13.456 1.00 13.11 H new ATOM 0 HD3 LYS A 13 6.053 -13.714 -13.881 1.00 13.11 H new ATOM 0 HE2 LYS A 13 7.209 -15.491 -16.006 1.00 20.55 H new ATOM 0 HE3 LYS A 13 6.376 -16.269 -14.674 1.00 20.55 H new ATOM 0 HZ1 LYS A 13 4.685 -15.898 -16.163 1.00 3.03 H new ATOM 0 HZ2 LYS A 13 4.543 -14.523 -15.177 1.00 3.03 H new ATOM 0 HZ3 LYS A 13 5.303 -14.407 -16.691 1.00 3.03 H new ATOM 226 N ASN A 14 6.432 -10.815 -18.854 1.00 31.13 N ATOM 227 CA ASN A 14 5.665 -11.014 -20.078 1.00 63.13 C ATOM 228 C ASN A 14 6.388 -10.408 -21.277 1.00 41.32 C ATOM 229 O ASN A 14 5.931 -9.440 -21.885 1.00 14.43 O ATOM 230 CB ASN A 14 4.274 -10.393 -19.940 1.00 73.21 C ATOM 231 CG ASN A 14 3.309 -10.896 -20.996 1.00 73.41 C ATOM 232 OD1 ASN A 14 2.537 -11.825 -20.756 1.00 14.44 O ATOM 233 ND2 ASN A 14 3.349 -10.284 -22.174 1.00 32.22 N ATOM 0 H ASN A 14 6.589 -9.837 -18.609 1.00 31.13 H new ATOM 0 HA ASN A 14 5.562 -12.087 -20.242 1.00 63.13 H new ATOM 0 HB2 ASN A 14 3.875 -10.618 -18.951 1.00 73.21 H new ATOM 0 HB3 ASN A 14 4.354 -9.308 -20.012 1.00 73.21 H new ATOM 0 HD21 ASN A 14 2.724 -10.580 -22.924 1.00 32.22 H new ATOM 0 HD22 ASN A 14 4.005 -9.518 -22.329 1.00 32.22 H new ATOM 240 N PRO A 15 7.545 -10.990 -21.627 1.00 54.03 N ATOM 241 CA PRO A 15 8.355 -10.525 -22.757 1.00 10.32 C ATOM 242 C PRO A 15 7.693 -10.807 -24.101 1.00 34.22 C ATOM 243 O PRO A 15 8.158 -10.347 -25.143 1.00 42.34 O ATOM 244 CB PRO A 15 9.650 -11.329 -22.619 1.00 41.02 C ATOM 245 CG PRO A 15 9.254 -12.561 -21.881 1.00 3.10 C ATOM 246 CD PRO A 15 8.150 -12.148 -20.948 1.00 11.31 C ATOM 0 HA PRO A 15 8.503 -9.445 -22.735 1.00 10.32 H new ATOM 0 HB2 PRO A 15 10.072 -11.570 -23.595 1.00 41.02 H new ATOM 0 HB3 PRO A 15 10.408 -10.767 -22.074 1.00 41.02 H new ATOM 0 HG2 PRO A 15 8.914 -13.336 -22.569 1.00 3.10 H new ATOM 0 HG3 PRO A 15 10.098 -12.973 -21.328 1.00 3.10 H new ATOM 0 HD2 PRO A 15 7.427 -12.950 -20.801 1.00 11.31 H new ATOM 0 HD3 PRO A 15 8.535 -11.881 -19.964 1.00 11.31 H new ATOM 254 N LYS A 16 6.603 -11.567 -24.070 1.00 51.11 N ATOM 255 CA LYS A 16 5.874 -11.910 -25.286 1.00 23.15 C ATOM 256 C LYS A 16 5.133 -10.696 -25.837 1.00 20.24 C ATOM 257 O LYS A 16 5.113 -10.466 -27.046 1.00 3.52 O ATOM 258 CB LYS A 16 4.884 -13.043 -25.008 1.00 72.22 C ATOM 259 CG LYS A 16 3.879 -12.719 -23.916 1.00 24.42 C ATOM 260 CD LYS A 16 2.998 -13.915 -23.596 1.00 64.30 C ATOM 261 CE LYS A 16 3.717 -14.913 -22.700 1.00 55.12 C ATOM 262 NZ LYS A 16 3.053 -16.246 -22.712 1.00 23.24 N ATOM 0 H LYS A 16 6.205 -11.957 -23.216 1.00 51.11 H new ATOM 0 HA LYS A 16 6.596 -12.241 -26.032 1.00 23.15 H new ATOM 0 HB2 LYS A 16 4.346 -13.278 -25.927 1.00 72.22 H new ATOM 0 HB3 LYS A 16 5.439 -13.938 -24.726 1.00 72.22 H new ATOM 0 HG2 LYS A 16 4.407 -12.404 -23.016 1.00 24.42 H new ATOM 0 HG3 LYS A 16 3.257 -11.881 -24.230 1.00 24.42 H new ATOM 0 HD2 LYS A 16 2.086 -13.575 -23.106 1.00 64.30 H new ATOM 0 HD3 LYS A 16 2.698 -14.406 -24.522 1.00 64.30 H new ATOM 0 HE2 LYS A 16 4.750 -15.019 -23.030 1.00 55.12 H new ATOM 0 HE3 LYS A 16 3.746 -14.530 -21.680 1.00 55.12 H new ATOM 0 HZ1 LYS A 16 3.572 -16.898 -22.090 1.00 23.24 H new ATOM 0 HZ2 LYS A 16 2.074 -16.149 -22.373 1.00 23.24 H new ATOM 0 HZ3 LYS A 16 3.048 -16.623 -23.681 1.00 23.24 H new ATOM 276 N ARG A 17 4.526 -9.923 -24.942 1.00 51.02 N ATOM 277 CA ARG A 17 3.784 -8.733 -25.340 1.00 11.33 C ATOM 278 C ARG A 17 4.500 -7.466 -24.879 1.00 64.54 C ATOM 279 O ARG A 17 4.256 -6.379 -25.401 1.00 53.40 O ATOM 280 CB ARG A 17 2.369 -8.770 -24.759 1.00 70.44 C ATOM 281 CG ARG A 17 1.313 -8.201 -25.692 1.00 74.15 C ATOM 282 CD ARG A 17 0.943 -6.776 -25.312 1.00 33.25 C ATOM 283 NE ARG A 17 -0.194 -6.732 -24.396 1.00 30.13 N ATOM 284 CZ ARG A 17 -0.890 -5.630 -24.140 1.00 44.43 C ATOM 285 NH1 ARG A 17 -0.566 -4.486 -24.729 1.00 74.50 N ATOM 286 NH2 ARG A 17 -1.911 -5.669 -23.295 1.00 34.34 N ATOM 0 H ARG A 17 4.534 -10.099 -23.937 1.00 51.02 H new ATOM 0 HA ARG A 17 3.723 -8.721 -26.428 1.00 11.33 H new ATOM 0 HB2 ARG A 17 2.111 -9.801 -24.518 1.00 70.44 H new ATOM 0 HB3 ARG A 17 2.355 -8.211 -23.824 1.00 70.44 H new ATOM 0 HG2 ARG A 17 1.683 -8.221 -26.717 1.00 74.15 H new ATOM 0 HG3 ARG A 17 0.423 -8.829 -25.662 1.00 74.15 H new ATOM 0 HD2 ARG A 17 1.801 -6.290 -24.848 1.00 33.25 H new ATOM 0 HD3 ARG A 17 0.705 -6.211 -26.213 1.00 33.25 H new ATOM 0 HE ARG A 17 -0.469 -7.595 -23.927 1.00 30.13 H new ATOM 0 HH11 ARG A 17 0.219 -4.452 -25.380 1.00 74.50 H new ATOM 0 HH12 ARG A 17 -1.102 -3.641 -24.531 1.00 74.50 H new ATOM 0 HH21 ARG A 17 -2.163 -6.546 -22.840 1.00 34.34 H new ATOM 0 HH22 ARG A 17 -2.444 -4.822 -23.100 1.00 34.34 H new ATOM 300 N ARG A 18 5.385 -7.617 -23.899 1.00 42.42 N ATOM 301 CA ARG A 18 6.136 -6.485 -23.368 1.00 33.34 C ATOM 302 C ARG A 18 7.638 -6.718 -23.503 1.00 13.43 C ATOM 303 O ARG A 18 8.073 -7.722 -24.067 1.00 10.15 O ATOM 304 CB ARG A 18 5.775 -6.251 -21.899 1.00 70.54 C ATOM 305 CG ARG A 18 4.440 -5.551 -21.704 1.00 61.42 C ATOM 306 CD ARG A 18 3.288 -6.544 -21.685 1.00 1.11 C ATOM 307 NE ARG A 18 3.172 -7.223 -20.397 1.00 50.31 N ATOM 308 CZ ARG A 18 2.058 -7.810 -19.974 1.00 3.14 C ATOM 309 NH1 ARG A 18 0.971 -7.802 -20.732 1.00 51.32 N ATOM 310 NH2 ARG A 18 2.031 -8.407 -18.789 1.00 71.52 N ATOM 0 H ARG A 18 5.600 -8.511 -23.457 1.00 42.42 H new ATOM 0 HA ARG A 18 5.870 -5.600 -23.946 1.00 33.34 H new ATOM 0 HB2 ARG A 18 5.752 -7.210 -21.382 1.00 70.54 H new ATOM 0 HB3 ARG A 18 6.559 -5.656 -21.431 1.00 70.54 H new ATOM 0 HG2 ARG A 18 4.455 -4.991 -20.769 1.00 61.42 H new ATOM 0 HG3 ARG A 18 4.286 -4.829 -22.506 1.00 61.42 H new ATOM 0 HD2 ARG A 18 2.356 -6.023 -21.905 1.00 1.11 H new ATOM 0 HD3 ARG A 18 3.434 -7.283 -22.473 1.00 1.11 H new ATOM 0 HE ARG A 18 3.991 -7.248 -19.789 1.00 50.31 H new ATOM 0 HH11 ARG A 18 0.988 -7.344 -21.643 1.00 51.32 H new ATOM 0 HH12 ARG A 18 0.117 -8.254 -20.404 1.00 51.32 H new ATOM 0 HH21 ARG A 18 2.866 -8.415 -18.203 1.00 71.52 H new ATOM 0 HH22 ARG A 18 1.175 -8.858 -18.464 1.00 71.52 H new ATOM 324 N PHE A 19 8.425 -5.782 -22.982 1.00 61.21 N ATOM 325 CA PHE A 19 9.878 -5.884 -23.046 1.00 4.12 C ATOM 326 C PHE A 19 10.457 -6.263 -21.686 1.00 22.02 C ATOM 327 O PHE A 19 9.719 -6.510 -20.732 1.00 72.01 O ATOM 328 CB PHE A 19 10.483 -4.561 -23.519 1.00 42.40 C ATOM 329 CG PHE A 19 9.823 -4.006 -24.749 1.00 1.42 C ATOM 330 CD1 PHE A 19 10.054 -4.573 -25.991 1.00 63.33 C ATOM 331 CD2 PHE A 19 8.972 -2.916 -24.662 1.00 53.22 C ATOM 332 CE1 PHE A 19 9.448 -4.065 -27.125 1.00 62.20 C ATOM 333 CE2 PHE A 19 8.362 -2.404 -25.792 1.00 45.22 C ATOM 334 CZ PHE A 19 8.602 -2.978 -27.025 1.00 70.42 C ATOM 0 H PHE A 19 8.081 -4.945 -22.511 1.00 61.21 H new ATOM 0 HA PHE A 19 10.131 -6.667 -23.760 1.00 4.12 H new ATOM 0 HB2 PHE A 19 10.409 -3.829 -22.715 1.00 42.40 H new ATOM 0 HB3 PHE A 19 11.544 -4.707 -23.720 1.00 42.40 H new ATOM 0 HD1 PHE A 19 10.716 -5.422 -26.075 1.00 63.33 H new ATOM 0 HD2 PHE A 19 8.783 -2.461 -23.701 1.00 53.22 H new ATOM 0 HE1 PHE A 19 9.636 -4.517 -28.087 1.00 62.20 H new ATOM 0 HE2 PHE A 19 7.698 -1.556 -25.711 1.00 45.22 H new ATOM 0 HZ PHE A 19 8.129 -2.578 -27.909 1.00 70.42 H new ATOM 344 N ARG A 20 11.783 -6.308 -21.605 1.00 50.52 N ATOM 345 CA ARG A 20 12.462 -6.658 -20.364 1.00 34.25 C ATOM 346 C ARG A 20 13.385 -5.531 -19.911 1.00 51.44 C ATOM 347 O ARG A 20 14.495 -5.381 -20.422 1.00 2.41 O ATOM 348 CB ARG A 20 13.264 -7.948 -20.543 1.00 23.02 C ATOM 349 CG ARG A 20 14.094 -7.977 -21.816 1.00 71.11 C ATOM 350 CD ARG A 20 13.330 -8.619 -22.964 1.00 2.31 C ATOM 351 NE ARG A 20 13.714 -8.059 -24.257 1.00 64.32 N ATOM 352 CZ ARG A 20 13.158 -8.420 -25.408 1.00 64.44 C ATOM 353 NH1 ARG A 20 12.199 -9.335 -25.427 1.00 33.11 N ATOM 354 NH2 ARG A 20 13.562 -7.866 -26.544 1.00 40.22 N ATOM 0 H ARG A 20 12.408 -6.106 -22.385 1.00 50.52 H new ATOM 0 HA ARG A 20 11.704 -6.813 -19.596 1.00 34.25 H new ATOM 0 HB2 ARG A 20 13.924 -8.077 -19.686 1.00 23.02 H new ATOM 0 HB3 ARG A 20 12.578 -8.795 -20.547 1.00 23.02 H new ATOM 0 HG2 ARG A 20 14.378 -6.961 -22.090 1.00 71.11 H new ATOM 0 HG3 ARG A 20 15.017 -8.529 -21.638 1.00 71.11 H new ATOM 0 HD2 ARG A 20 13.513 -9.694 -22.965 1.00 2.31 H new ATOM 0 HD3 ARG A 20 12.260 -8.478 -22.811 1.00 2.31 H new ATOM 0 HE ARG A 20 14.449 -7.352 -24.277 1.00 64.32 H new ATOM 0 HH11 ARG A 20 11.886 -9.764 -24.556 1.00 33.11 H new ATOM 0 HH12 ARG A 20 11.774 -9.610 -26.313 1.00 33.11 H new ATOM 0 HH21 ARG A 20 14.300 -7.162 -26.534 1.00 40.22 H new ATOM 0 HH22 ARG A 20 13.134 -8.144 -27.427 1.00 40.22 H new ATOM 368 N PHE A 21 12.918 -4.740 -18.951 1.00 11.40 N ATOM 369 CA PHE A 21 13.701 -3.625 -18.431 1.00 14.52 C ATOM 370 C PHE A 21 13.904 -3.759 -16.925 1.00 0.45 C ATOM 371 O PHE A 21 13.120 -3.237 -16.131 1.00 73.30 O ATOM 372 CB PHE A 21 13.009 -2.297 -18.747 1.00 40.14 C ATOM 373 CG PHE A 21 11.511 -2.366 -18.661 1.00 1.20 C ATOM 374 CD1 PHE A 21 10.758 -2.752 -19.758 1.00 52.41 C ATOM 375 CD2 PHE A 21 10.856 -2.045 -17.483 1.00 23.32 C ATOM 376 CE1 PHE A 21 9.379 -2.815 -19.681 1.00 43.04 C ATOM 377 CE2 PHE A 21 9.478 -2.107 -17.400 1.00 20.30 C ATOM 378 CZ PHE A 21 8.739 -2.494 -18.501 1.00 13.33 C ATOM 0 H PHE A 21 12.001 -4.850 -18.517 1.00 11.40 H new ATOM 0 HA PHE A 21 14.678 -3.642 -18.915 1.00 14.52 H new ATOM 0 HB2 PHE A 21 13.370 -1.535 -18.056 1.00 40.14 H new ATOM 0 HB3 PHE A 21 13.293 -1.978 -19.750 1.00 40.14 H new ATOM 0 HD1 PHE A 21 11.254 -3.006 -20.683 1.00 52.41 H new ATOM 0 HD2 PHE A 21 11.429 -1.743 -16.619 1.00 23.32 H new ATOM 0 HE1 PHE A 21 8.803 -3.115 -20.544 1.00 43.04 H new ATOM 0 HE2 PHE A 21 8.980 -1.853 -16.476 1.00 20.30 H new ATOM 0 HZ PHE A 21 7.662 -2.545 -18.439 1.00 13.33 H new ATOM 388 N THR A 22 14.963 -4.462 -16.537 1.00 22.34 N ATOM 389 CA THR A 22 15.270 -4.667 -15.127 1.00 30.33 C ATOM 390 C THR A 22 15.973 -3.451 -14.535 1.00 22.34 C ATOM 391 O THR A 22 16.276 -3.417 -13.342 1.00 65.55 O ATOM 392 CB THR A 22 16.156 -5.910 -14.920 1.00 21.15 C ATOM 393 OG1 THR A 22 17.417 -5.727 -15.572 1.00 43.23 O ATOM 394 CG2 THR A 22 15.475 -7.157 -15.463 1.00 32.14 C ATOM 0 H THR A 22 15.623 -4.899 -17.180 1.00 22.34 H new ATOM 0 HA THR A 22 14.320 -4.818 -14.615 1.00 30.33 H new ATOM 0 HB THR A 22 16.316 -6.040 -13.850 1.00 21.15 H new ATOM 0 HG1 THR A 22 17.975 -6.521 -15.434 1.00 43.23 H new ATOM 0 HG21 THR A 22 16.120 -8.022 -15.305 1.00 32.14 H new ATOM 0 HG22 THR A 22 14.529 -7.310 -14.944 1.00 32.14 H new ATOM 0 HG23 THR A 22 15.287 -7.034 -16.530 1.00 32.14 H new ATOM 402 N ALA A 23 16.229 -2.454 -15.375 1.00 23.21 N ATOM 403 CA ALA A 23 16.894 -1.235 -14.933 1.00 45.33 C ATOM 404 C ALA A 23 18.311 -1.526 -14.451 1.00 64.10 C ATOM 405 O ALA A 23 18.854 -0.803 -13.616 1.00 71.43 O ATOM 406 CB ALA A 23 16.088 -0.563 -13.832 1.00 52.42 C ATOM 0 H ALA A 23 15.986 -2.467 -16.366 1.00 23.21 H new ATOM 0 HA ALA A 23 16.960 -0.558 -15.785 1.00 45.33 H new ATOM 0 HB1 ALA A 23 16.597 0.346 -13.512 1.00 52.42 H new ATOM 0 HB2 ALA A 23 15.097 -0.311 -14.209 1.00 52.42 H new ATOM 0 HB3 ALA A 23 15.992 -1.242 -12.985 1.00 52.42 H new ATOM 412 N ASN A 24 18.905 -2.590 -14.982 1.00 21.32 N ATOM 413 CA ASN A 24 20.259 -2.978 -14.604 1.00 3.02 C ATOM 414 C ASN A 24 21.247 -1.849 -14.884 1.00 74.02 C ATOM 415 O ASN A 24 22.237 -1.684 -14.171 1.00 63.41 O ATOM 416 CB ASN A 24 20.681 -4.239 -15.360 1.00 61.14 C ATOM 417 CG ASN A 24 20.736 -4.022 -16.860 1.00 63.13 C ATOM 418 OD1 ASN A 24 19.709 -4.037 -17.539 1.00 44.21 O ATOM 419 ND2 ASN A 24 21.939 -3.820 -17.385 1.00 4.43 N ATOM 0 H ASN A 24 18.470 -3.199 -15.675 1.00 21.32 H new ATOM 0 HA ASN A 24 20.265 -3.185 -13.534 1.00 3.02 H new ATOM 0 HB2 ASN A 24 21.660 -4.561 -15.006 1.00 61.14 H new ATOM 0 HB3 ASN A 24 19.981 -5.044 -15.137 1.00 61.14 H new ATOM 0 HD21 ASN A 24 22.039 -3.669 -18.389 1.00 4.43 H new ATOM 0 HD22 ASN A 24 22.763 -3.816 -16.784 1.00 4.43 H new ATOM 426 N LEU A 25 20.969 -1.074 -15.927 1.00 4.45 N ATOM 427 CA LEU A 25 21.832 0.041 -16.302 1.00 3.22 C ATOM 428 C LEU A 25 21.367 1.336 -15.643 1.00 73.22 C ATOM 429 O LEU A 25 20.557 2.073 -16.205 1.00 1.51 O ATOM 430 CB LEU A 25 21.852 0.207 -17.822 1.00 52.43 C ATOM 431 CG LEU A 25 22.750 1.320 -18.364 1.00 53.04 C ATOM 432 CD1 LEU A 25 24.179 0.825 -18.518 1.00 3.03 C ATOM 433 CD2 LEU A 25 22.216 1.836 -19.693 1.00 64.11 C ATOM 0 H LEU A 25 20.154 -1.197 -16.527 1.00 4.45 H new ATOM 0 HA LEU A 25 22.841 -0.180 -15.954 1.00 3.22 H new ATOM 0 HB2 LEU A 25 22.169 -0.737 -18.266 1.00 52.43 H new ATOM 0 HB3 LEU A 25 20.833 0.393 -18.161 1.00 52.43 H new ATOM 0 HG LEU A 25 22.748 2.143 -17.650 1.00 53.04 H new ATOM 0 HD11 LEU A 25 24.803 1.630 -18.905 1.00 3.03 H new ATOM 0 HD12 LEU A 25 24.560 0.505 -17.548 1.00 3.03 H new ATOM 0 HD13 LEU A 25 24.200 -0.015 -19.212 1.00 3.03 H new ATOM 0 HD21 LEU A 25 22.867 2.627 -20.064 1.00 64.11 H new ATOM 0 HD22 LEU A 25 22.188 1.020 -20.415 1.00 64.11 H new ATOM 0 HD23 LEU A 25 21.210 2.230 -19.552 1.00 64.11 H new ATOM 445 N SER A 26 21.885 1.606 -14.450 1.00 5.43 N ATOM 446 CA SER A 26 21.522 2.812 -13.714 1.00 32.55 C ATOM 447 C SER A 26 22.625 3.204 -12.735 1.00 35.22 C ATOM 448 O SER A 26 23.411 2.363 -12.302 1.00 0.45 O ATOM 449 CB SER A 26 20.208 2.597 -12.960 1.00 12.21 C ATOM 450 OG SER A 26 19.814 3.775 -12.277 1.00 31.44 O ATOM 0 H SER A 26 22.557 1.006 -13.972 1.00 5.43 H new ATOM 0 HA SER A 26 21.393 3.622 -14.432 1.00 32.55 H new ATOM 0 HB2 SER A 26 19.427 2.300 -13.660 1.00 12.21 H new ATOM 0 HB3 SER A 26 20.323 1.781 -12.247 1.00 12.21 H new ATOM 0 HG SER A 26 18.971 3.613 -11.804 1.00 31.44 H new TER 456 SER A 26