USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 242 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 152:sc= -0.441 (180deg=-0.622) USER MOD Single : A 5 ASN : amide:sc= -0.312 K(o=-0.31,f=-1.5) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.014 X(o=-0.014,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.747 0.732 0.624 1.00 62.34 N ATOM 2 CA GLY A 1 2.006 0.528 -0.789 1.00 74.25 C ATOM 3 C GLY A 1 2.411 1.807 -1.495 1.00 11.45 C ATOM 4 O GLY A 1 1.746 2.244 -2.433 1.00 74.31 O ATOM 0 H2 GLY A 1 1.057 0.028 0.956 1.00 62.34 H new ATOM 0 HA2 GLY A 1 2.796 -0.214 -0.907 1.00 74.25 H new ATOM 0 HA3 GLY A 1 1.113 0.122 -1.264 1.00 74.25 H new ATOM 8 N VAL A 2 3.506 2.410 -1.041 1.00 3.20 N ATOM 9 CA VAL A 2 3.999 3.647 -1.635 1.00 22.34 C ATOM 10 C VAL A 2 5.500 3.800 -1.419 1.00 42.34 C ATOM 11 O VAL A 2 6.245 4.107 -2.350 1.00 30.45 O ATOM 12 CB VAL A 2 3.279 4.876 -1.050 1.00 63.42 C ATOM 13 CG1 VAL A 2 1.885 5.013 -1.645 1.00 34.40 C ATOM 14 CG2 VAL A 2 3.213 4.782 0.467 1.00 0.11 C ATOM 0 H VAL A 2 4.068 2.062 -0.264 1.00 3.20 H new ATOM 0 HA VAL A 2 3.793 3.589 -2.704 1.00 22.34 H new ATOM 0 HB VAL A 2 3.849 5.768 -1.312 1.00 63.42 H new ATOM 0 HG11 VAL A 2 1.392 5.887 -1.219 1.00 34.40 H new ATOM 0 HG12 VAL A 2 1.961 5.130 -2.726 1.00 34.40 H new ATOM 0 HG13 VAL A 2 1.302 4.121 -1.416 1.00 34.40 H new ATOM 0 HG21 VAL A 2 2.701 5.659 0.864 1.00 0.11 H new ATOM 0 HG22 VAL A 2 2.667 3.883 0.752 1.00 0.11 H new ATOM 0 HG23 VAL A 2 4.224 4.737 0.873 1.00 0.11 H new ATOM 24 N LEU A 3 5.939 3.584 -0.184 1.00 3.24 N ATOM 25 CA LEU A 3 7.353 3.697 0.157 1.00 4.33 C ATOM 26 C LEU A 3 7.571 3.493 1.652 1.00 31.14 C ATOM 27 O LEU A 3 6.870 4.077 2.478 1.00 61.12 O ATOM 28 CB LEU A 3 7.892 5.065 -0.267 1.00 32.30 C ATOM 29 CG LEU A 3 9.128 5.561 0.483 1.00 12.33 C ATOM 30 CD1 LEU A 3 10.303 4.622 0.256 1.00 51.20 C ATOM 31 CD2 LEU A 3 9.483 6.976 0.050 1.00 22.20 C ATOM 0 H LEU A 3 5.336 3.330 0.598 1.00 3.24 H new ATOM 0 HA LEU A 3 7.894 2.918 -0.379 1.00 4.33 H new ATOM 0 HB2 LEU A 3 8.128 5.026 -1.330 1.00 32.30 H new ATOM 0 HB3 LEU A 3 7.097 5.801 -0.143 1.00 32.30 H new ATOM 0 HG LEU A 3 8.901 5.575 1.549 1.00 12.33 H new ATOM 0 HD11 LEU A 3 11.174 4.991 0.798 1.00 51.20 H new ATOM 0 HD12 LEU A 3 10.047 3.626 0.616 1.00 51.20 H new ATOM 0 HD13 LEU A 3 10.531 4.575 -0.809 1.00 51.20 H new ATOM 0 HD21 LEU A 3 10.365 7.313 0.594 1.00 22.20 H new ATOM 0 HD22 LEU A 3 9.690 6.988 -1.020 1.00 22.20 H new ATOM 0 HD23 LEU A 3 8.648 7.643 0.265 1.00 22.20 H new ATOM 43 N GLY A 4 8.551 2.662 1.995 1.00 61.02 N ATOM 44 CA GLY A 4 8.846 2.398 3.391 1.00 4.32 C ATOM 45 C GLY A 4 9.911 1.333 3.567 1.00 61.44 C ATOM 46 O GLY A 4 11.029 1.477 3.074 1.00 63.24 O ATOM 0 H GLY A 4 9.146 2.167 1.331 1.00 61.02 H new ATOM 0 HA2 GLY A 4 9.176 3.320 3.870 1.00 4.32 H new ATOM 0 HA3 GLY A 4 7.934 2.083 3.899 1.00 4.32 H new ATOM 50 N ASN A 5 9.563 0.262 4.274 1.00 14.04 N ATOM 51 CA ASN A 5 10.499 -0.830 4.516 1.00 32.54 C ATOM 52 C ASN A 5 9.757 -2.149 4.709 1.00 3.12 C ATOM 53 O ASN A 5 9.845 -3.051 3.876 1.00 64.31 O ATOM 54 CB ASN A 5 11.358 -0.530 5.746 1.00 63.13 C ATOM 55 CG ASN A 5 12.144 -1.741 6.211 1.00 34.53 C ATOM 56 OD1 ASN A 5 12.447 -2.638 5.425 1.00 21.44 O ATOM 57 ND2 ASN A 5 12.477 -1.771 7.496 1.00 5.14 N ATOM 0 H ASN A 5 8.641 0.127 4.689 1.00 14.04 H new ATOM 0 HA ASN A 5 11.146 -0.922 3.643 1.00 32.54 H new ATOM 0 HB2 ASN A 5 12.048 0.281 5.515 1.00 63.13 H new ATOM 0 HB3 ASN A 5 10.718 -0.182 6.557 1.00 63.13 H new ATOM 0 HD21 ASN A 5 13.005 -2.560 7.868 1.00 5.14 H new ATOM 0 HD22 ASN A 5 12.204 -1.005 8.112 1.00 5.14 H new ATOM 64 N ASP A 6 9.025 -2.253 5.813 1.00 35.02 N ATOM 65 CA ASP A 6 8.266 -3.461 6.116 1.00 35.45 C ATOM 66 C ASP A 6 7.215 -3.725 5.042 1.00 42.10 C ATOM 67 O ASP A 6 7.475 -4.424 4.064 1.00 34.45 O ATOM 68 CB ASP A 6 7.595 -3.338 7.485 1.00 42.25 C ATOM 69 CG ASP A 6 6.634 -4.477 7.763 1.00 51.25 C ATOM 70 OD1 ASP A 6 5.409 -4.238 7.742 1.00 73.53 O ATOM 71 OD2 ASP A 6 7.108 -5.607 8.002 1.00 43.20 O1- ATOM 0 H ASP A 6 8.941 -1.516 6.513 1.00 35.02 H new ATOM 0 HA ASP A 6 8.960 -4.302 6.135 1.00 35.45 H new ATOM 0 HB2 ASP A 6 8.360 -3.315 8.261 1.00 42.25 H new ATOM 0 HB3 ASP A 6 7.057 -2.391 7.539 1.00 42.25 H new ATOM 76 N ALA A 7 6.026 -3.162 5.234 1.00 75.22 N ATOM 77 CA ALA A 7 4.936 -3.336 4.282 1.00 14.22 C ATOM 78 C ALA A 7 3.658 -2.672 4.783 1.00 42.45 C ATOM 79 O ALA A 7 3.569 -2.275 5.945 1.00 44.53 O ATOM 80 CB ALA A 7 4.696 -4.816 4.019 1.00 62.52 C ATOM 0 H ALA A 7 5.794 -2.582 6.040 1.00 75.22 H new ATOM 0 HA ALA A 7 5.223 -2.854 3.347 1.00 14.22 H new ATOM 0 HB1 ALA A 7 3.879 -4.931 3.306 1.00 62.52 H new ATOM 0 HB2 ALA A 7 5.601 -5.264 3.609 1.00 62.52 H new ATOM 0 HB3 ALA A 7 4.435 -5.314 4.953 1.00 62.52 H new ATOM 86 N GLU A 8 2.673 -2.553 3.899 1.00 11.14 N ATOM 87 CA GLU A 8 1.400 -1.935 4.253 1.00 75.51 C ATOM 88 C GLU A 8 0.241 -2.894 4.003 1.00 42.04 C ATOM 89 O GLU A 8 -0.901 -2.613 4.364 1.00 2.14 O ATOM 90 CB GLU A 8 1.194 -0.647 3.453 1.00 13.23 C ATOM 91 CG GLU A 8 0.592 -0.876 2.076 1.00 32.11 C ATOM 92 CD GLU A 8 0.342 0.417 1.326 1.00 1.44 C ATOM 93 OE1 GLU A 8 -0.495 0.414 0.400 1.00 41.33 O ATOM 0 H GLU A 8 2.731 -2.876 2.933 1.00 11.14 H new ATOM 0 HA GLU A 8 1.425 -1.694 5.316 1.00 75.51 H new ATOM 0 HB2 GLU A 8 0.544 0.022 4.018 1.00 13.23 H new ATOM 0 HB3 GLU A 8 2.153 -0.141 3.342 1.00 13.23 H new ATOM 0 HG2 GLU A 8 1.261 -1.507 1.491 1.00 32.11 H new ATOM 0 HG3 GLU A 8 -0.348 -1.419 2.180 1.00 32.11 H new ATOM 100 N GLY A 9 0.543 -4.030 3.380 1.00 41.22 N ATOM 101 CA GLY A 9 -0.484 -5.014 3.091 1.00 65.24 C ATOM 102 C GLY A 9 -0.256 -5.718 1.768 1.00 63.20 C ATOM 103 O GLY A 9 -0.742 -6.829 1.558 1.00 4.01 O ATOM 0 H GLY A 9 1.481 -4.286 3.071 1.00 41.22 H new ATOM 0 HA2 GLY A 9 -0.511 -5.753 3.892 1.00 65.24 H new ATOM 0 HA3 GLY A 9 -1.458 -4.525 3.076 1.00 65.24 H new ATOM 107 N ILE A 10 0.483 -5.069 0.875 1.00 24.13 N ATOM 108 CA ILE A 10 0.774 -5.641 -0.435 1.00 13.42 C ATOM 109 C ILE A 10 2.055 -6.467 -0.402 1.00 15.31 C ATOM 110 O ILE A 10 2.826 -6.401 0.556 1.00 52.41 O ATOM 111 CB ILE A 10 0.910 -4.546 -1.509 1.00 34.13 C ATOM 112 CG1 ILE A 10 0.032 -3.343 -1.157 1.00 0.23 C ATOM 113 CG2 ILE A 10 0.538 -5.097 -2.877 1.00 73.34 C ATOM 114 CD1 ILE A 10 -1.429 -3.692 -0.981 1.00 3.24 C ATOM 0 H ILE A 10 0.891 -4.148 1.034 1.00 24.13 H new ATOM 0 HA ILE A 10 -0.065 -6.287 -0.691 1.00 13.42 H new ATOM 0 HB ILE A 10 1.949 -4.217 -1.541 1.00 34.13 H new ATOM 0 HG12 ILE A 10 0.402 -2.890 -0.237 1.00 0.23 H new ATOM 0 HG13 ILE A 10 0.126 -2.593 -1.942 1.00 0.23 H new ATOM 0 HG21 ILE A 10 0.639 -4.311 -3.626 1.00 73.34 H new ATOM 0 HG22 ILE A 10 1.201 -5.925 -3.128 1.00 73.34 H new ATOM 0 HG23 ILE A 10 -0.493 -5.450 -2.859 1.00 73.34 H new ATOM 0 HD11 ILE A 10 -1.991 -2.792 -0.733 1.00 3.24 H new ATOM 0 HD12 ILE A 10 -1.816 -4.117 -1.907 1.00 3.24 H new ATOM 0 HD13 ILE A 10 -1.535 -4.419 -0.176 1.00 3.24 H new ATOM 126 N THR A 11 2.277 -7.246 -1.456 1.00 22.22 N ATOM 127 CA THR A 11 3.465 -8.086 -1.550 1.00 42.12 C ATOM 128 C THR A 11 4.515 -7.453 -2.455 1.00 5.54 C ATOM 129 O THR A 11 5.684 -7.841 -2.432 1.00 30.15 O ATOM 130 CB THR A 11 3.120 -9.489 -2.084 1.00 52.23 C ATOM 131 OG1 THR A 11 2.084 -10.075 -1.289 1.00 51.32 O ATOM 132 CG2 THR A 11 4.347 -10.389 -2.071 1.00 24.35 C ATOM 0 H THR A 11 1.649 -7.313 -2.257 1.00 22.22 H new ATOM 0 HA THR A 11 3.868 -8.179 -0.541 1.00 42.12 H new ATOM 0 HB THR A 11 2.774 -9.387 -3.113 1.00 52.23 H new ATOM 0 HG1 THR A 11 1.870 -10.966 -1.636 1.00 51.32 H new ATOM 0 HG21 THR A 11 4.079 -11.374 -2.452 1.00 24.35 H new ATOM 0 HG22 THR A 11 5.123 -9.955 -2.701 1.00 24.35 H new ATOM 0 HG23 THR A 11 4.718 -10.483 -1.051 1.00 24.35 H new ATOM 140 N LEU A 12 4.093 -6.478 -3.252 1.00 42.33 N ATOM 141 CA LEU A 12 4.999 -5.790 -4.166 1.00 52.12 C ATOM 142 C LEU A 12 6.248 -5.308 -3.434 1.00 23.43 C ATOM 143 O LEU A 12 6.298 -5.306 -2.204 1.00 15.54 O ATOM 144 CB LEU A 12 4.289 -4.605 -4.822 1.00 32.55 C ATOM 145 CG LEU A 12 3.001 -4.929 -5.579 1.00 74.22 C ATOM 146 CD1 LEU A 12 2.050 -3.742 -5.548 1.00 72.55 C ATOM 147 CD2 LEU A 12 3.311 -5.328 -7.014 1.00 74.22 C ATOM 0 H LEU A 12 3.129 -6.146 -3.284 1.00 42.33 H new ATOM 0 HA LEU A 12 5.303 -6.496 -4.938 1.00 52.12 H new ATOM 0 HB2 LEU A 12 4.058 -3.873 -4.049 1.00 32.55 H new ATOM 0 HB3 LEU A 12 4.984 -4.129 -5.514 1.00 32.55 H new ATOM 0 HG LEU A 12 2.515 -5.771 -5.086 1.00 74.22 H new ATOM 0 HD11 LEU A 12 1.139 -3.991 -6.092 1.00 72.55 H new ATOM 0 HD12 LEU A 12 1.801 -3.502 -4.514 1.00 72.55 H new ATOM 0 HD13 LEU A 12 2.527 -2.881 -6.016 1.00 72.55 H new ATOM 0 HD21 LEU A 12 2.382 -5.555 -7.537 1.00 74.22 H new ATOM 0 HD22 LEU A 12 3.820 -4.507 -7.518 1.00 74.22 H new ATOM 0 HD23 LEU A 12 3.953 -6.209 -7.016 1.00 74.22 H new ATOM 159 N LEU A 13 7.254 -4.899 -4.199 1.00 42.53 N ATOM 160 CA LEU A 13 8.503 -4.413 -3.625 1.00 43.11 C ATOM 161 C LEU A 13 8.305 -3.051 -2.966 1.00 14.51 C ATOM 162 O LEU A 13 8.534 -2.875 -1.769 1.00 22.33 O ATOM 163 CB LEU A 13 9.582 -4.317 -4.705 1.00 5.32 C ATOM 164 CG LEU A 13 10.622 -3.212 -4.520 1.00 14.01 C ATOM 165 CD1 LEU A 13 11.342 -3.375 -3.191 1.00 73.32 C ATOM 166 CD2 LEU A 13 11.616 -3.216 -5.672 1.00 3.10 C ATOM 0 H LEU A 13 7.229 -4.894 -5.219 1.00 42.53 H new ATOM 0 HA LEU A 13 8.824 -5.123 -2.863 1.00 43.11 H new ATOM 0 HB2 LEU A 13 10.103 -5.273 -4.756 1.00 5.32 H new ATOM 0 HB3 LEU A 13 9.092 -4.169 -5.667 1.00 5.32 H new ATOM 0 HG LEU A 13 10.107 -2.251 -4.515 1.00 14.01 H new ATOM 0 HD11 LEU A 13 12.079 -2.580 -3.076 1.00 73.32 H new ATOM 0 HD12 LEU A 13 10.619 -3.321 -2.377 1.00 73.32 H new ATOM 0 HD13 LEU A 13 11.845 -4.342 -3.166 1.00 73.32 H new ATOM 0 HD21 LEU A 13 12.349 -2.423 -5.523 1.00 3.10 H new ATOM 0 HD22 LEU A 13 12.126 -4.179 -5.709 1.00 3.10 H new ATOM 0 HD23 LEU A 13 11.086 -3.049 -6.610 1.00 3.10 H new ATOM 178 N PRO A 14 7.868 -2.066 -3.763 1.00 44.14 N ATOM 179 CA PRO A 14 7.626 -0.703 -3.278 1.00 1.44 C ATOM 180 C PRO A 14 6.418 -0.624 -2.351 1.00 24.23 C ATOM 181 O PRO A 14 5.306 -0.322 -2.788 1.00 42.45 O ATOM 182 CB PRO A 14 7.369 0.090 -4.562 1.00 53.41 C ATOM 183 CG PRO A 14 6.871 -0.920 -5.537 1.00 61.43 C ATOM 184 CD PRO A 14 7.574 -2.205 -5.199 1.00 25.12 C ATOM 0 HA PRO A 14 8.461 -0.325 -2.688 1.00 1.44 H new ATOM 0 HB2 PRO A 14 6.635 0.879 -4.400 1.00 53.41 H new ATOM 0 HB3 PRO A 14 8.280 0.570 -4.920 1.00 53.41 H new ATOM 0 HG2 PRO A 14 5.790 -1.035 -5.461 1.00 61.43 H new ATOM 0 HG3 PRO A 14 7.088 -0.614 -6.560 1.00 61.43 H new ATOM 0 HD2 PRO A 14 6.944 -3.072 -5.398 1.00 25.12 H new ATOM 0 HD3 PRO A 14 8.484 -2.331 -5.785 1.00 25.12 H new ATOM 192 N LEU A 15 6.642 -0.894 -1.070 1.00 25.00 N ATOM 193 CA LEU A 15 5.571 -0.852 -0.081 1.00 63.21 C ATOM 194 C LEU A 15 5.825 0.242 0.951 1.00 33.43 C ATOM 195 O LEU A 15 6.840 0.937 0.898 1.00 14.01 O ATOM 196 CB LEU A 15 5.441 -2.207 0.617 1.00 13.14 C ATOM 197 CG LEU A 15 4.502 -3.216 -0.044 1.00 53.31 C ATOM 198 CD1 LEU A 15 3.077 -3.023 0.450 1.00 63.42 C ATOM 199 CD2 LEU A 15 4.565 -3.090 -1.559 1.00 12.54 C ATOM 0 H LEU A 15 7.556 -1.144 -0.692 1.00 25.00 H new ATOM 0 HA LEU A 15 4.639 -0.627 -0.600 1.00 63.21 H new ATOM 0 HB2 LEU A 15 6.433 -2.654 0.685 1.00 13.14 H new ATOM 0 HB3 LEU A 15 5.098 -2.036 1.637 1.00 13.14 H new ATOM 0 HG LEU A 15 4.827 -4.219 0.231 1.00 53.31 H new ATOM 0 HD11 LEU A 15 2.423 -3.750 -0.032 1.00 63.42 H new ATOM 0 HD12 LEU A 15 3.044 -3.165 1.530 1.00 63.42 H new ATOM 0 HD13 LEU A 15 2.741 -2.015 0.206 1.00 63.42 H new ATOM 0 HD21 LEU A 15 3.890 -3.816 -2.013 1.00 12.54 H new ATOM 0 HD22 LEU A 15 4.267 -2.084 -1.853 1.00 12.54 H new ATOM 0 HD23 LEU A 15 5.583 -3.280 -1.898 1.00 12.54 H new ATOM 211 N CYS A 16 4.897 0.389 1.890 1.00 61.13 N ATOM 212 CA CYS A 16 5.020 1.397 2.936 1.00 24.35 C ATOM 213 C CYS A 16 5.559 0.782 4.224 1.00 71.34 C ATOM 214 O CYS A 16 5.605 -0.440 4.370 1.00 1.25 O ATOM 215 CB CYS A 16 3.664 2.056 3.201 1.00 2.42 C ATOM 216 SG CYS A 16 3.776 3.766 3.818 1.00 15.21 S ATOM 0 H CYS A 16 4.051 -0.178 1.948 1.00 61.13 H new ATOM 0 HA CYS A 16 5.724 2.155 2.594 1.00 24.35 H new ATOM 0 HB2 CYS A 16 3.083 2.051 2.279 1.00 2.42 H new ATOM 0 HB3 CYS A 16 3.115 1.455 3.926 1.00 2.42 H new ATOM 221 N PHE A 17 5.966 1.637 5.157 1.00 24.31 N ATOM 222 CA PHE A 17 6.503 1.178 6.432 1.00 63.23 C ATOM 223 C PHE A 17 5.453 0.395 7.214 1.00 60.43 C ATOM 224 O PHE A 17 4.277 0.375 6.850 1.00 41.01 O ATOM 225 CB PHE A 17 6.991 2.368 7.262 1.00 2.55 C ATOM 226 CG PHE A 17 8.340 2.877 6.844 1.00 51.31 C ATOM 227 CD1 PHE A 17 9.461 2.069 6.940 1.00 45.30 C ATOM 228 CD2 PHE A 17 8.488 4.165 6.355 1.00 20.24 C ATOM 229 CE1 PHE A 17 10.705 2.534 6.556 1.00 71.32 C ATOM 230 CE2 PHE A 17 9.729 4.636 5.969 1.00 71.33 C ATOM 231 CZ PHE A 17 10.838 3.820 6.071 1.00 34.13 C ATOM 0 H PHE A 17 5.934 2.651 5.053 1.00 24.31 H new ATOM 0 HA PHE A 17 7.345 0.517 6.226 1.00 63.23 H new ATOM 0 HB2 PHE A 17 6.266 3.178 7.183 1.00 2.55 H new ATOM 0 HB3 PHE A 17 7.031 2.077 8.312 1.00 2.55 H new ATOM 0 HD1 PHE A 17 9.362 1.063 7.320 1.00 45.30 H new ATOM 0 HD2 PHE A 17 7.624 4.808 6.275 1.00 20.24 H new ATOM 0 HE1 PHE A 17 11.571 1.893 6.635 1.00 71.32 H new ATOM 0 HE2 PHE A 17 9.831 5.641 5.588 1.00 71.33 H new ATOM 0 HZ PHE A 17 11.809 4.187 5.772 1.00 34.13 H new ATOM 241 N LYS A 18 5.886 -0.251 8.292 1.00 1.21 N ATOM 242 CA LYS A 18 4.985 -1.036 9.128 1.00 62.13 C ATOM 243 C LYS A 18 4.083 -0.128 9.958 1.00 15.42 C ATOM 244 O LYS A 18 2.856 -0.190 9.876 1.00 3.42 O ATOM 245 CB LYS A 18 5.786 -1.958 10.050 1.00 0.31 C ATOM 246 CG LYS A 18 5.108 -2.222 11.383 1.00 31.53 C ATOM 247 CD LYS A 18 5.598 -3.516 12.011 1.00 52.31 C ATOM 248 CE LYS A 18 4.446 -4.467 12.297 1.00 61.14 C ATOM 249 NZ LYS A 18 4.693 -5.288 13.515 1.00 1.02 N1+ ATOM 0 H LYS A 18 6.856 -0.246 8.607 1.00 1.21 H new ATOM 0 HA LYS A 18 4.358 -1.642 8.474 1.00 62.13 H new ATOM 0 HB2 LYS A 18 5.954 -2.908 9.543 1.00 0.31 H new ATOM 0 HB3 LYS A 18 6.765 -1.515 10.231 1.00 0.31 H new ATOM 0 HG2 LYS A 18 5.301 -1.391 12.061 1.00 31.53 H new ATOM 0 HG3 LYS A 18 4.029 -2.272 11.240 1.00 31.53 H new ATOM 0 HD2 LYS A 18 6.312 -3.998 11.344 1.00 52.31 H new ATOM 0 HD3 LYS A 18 6.127 -3.294 12.938 1.00 52.31 H new ATOM 0 HE2 LYS A 18 3.527 -3.896 12.425 1.00 61.14 H new ATOM 0 HE3 LYS A 18 4.296 -5.124 11.440 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 3.885 -5.923 13.675 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 5.556 -5.853 13.384 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 4.810 -4.662 14.337 1.00 1.02 H new ATOM 263 N PRO A 19 4.702 0.736 10.774 1.00 32.10 N ATOM 264 CA PRO A 19 3.974 1.675 11.633 1.00 3.04 C ATOM 265 C PRO A 19 3.282 2.774 10.834 1.00 51.54 C ATOM 266 O PRO A 19 2.093 3.036 11.022 1.00 31.43 O ATOM 267 CB PRO A 19 5.071 2.269 12.520 1.00 72.15 C ATOM 268 CG PRO A 19 6.321 2.129 11.722 1.00 62.23 C ATOM 269 CD PRO A 19 6.162 0.865 10.922 1.00 70.32 C ATOM 0 HA PRO A 19 3.177 1.183 12.190 1.00 3.04 H new ATOM 0 HB2 PRO A 19 4.867 3.313 12.756 1.00 72.15 H new ATOM 0 HB3 PRO A 19 5.145 1.737 13.468 1.00 72.15 H new ATOM 0 HG2 PRO A 19 6.465 2.989 11.068 1.00 62.23 H new ATOM 0 HG3 PRO A 19 7.194 2.073 12.372 1.00 62.23 H new ATOM 0 HD2 PRO A 19 6.659 0.937 9.955 1.00 70.32 H new ATOM 0 HD3 PRO A 19 6.591 0.006 11.438 1.00 70.32 H new ATOM 277 N ILE A 20 4.032 3.413 9.943 1.00 72.31 N ATOM 278 CA ILE A 20 3.489 4.483 9.115 1.00 33.31 C ATOM 279 C ILE A 20 2.180 4.059 8.458 1.00 13.21 C ATOM 280 O ILE A 20 1.195 4.798 8.478 1.00 71.52 O ATOM 281 CB ILE A 20 4.485 4.909 8.021 1.00 73.31 C ATOM 282 CG1 ILE A 20 5.846 5.237 8.639 1.00 10.13 C ATOM 283 CG2 ILE A 20 3.945 6.104 7.249 1.00 33.12 C ATOM 284 CD1 ILE A 20 5.776 6.274 9.738 1.00 61.13 C ATOM 0 H ILE A 20 5.017 3.209 9.776 1.00 72.31 H new ATOM 0 HA ILE A 20 3.304 5.330 9.776 1.00 33.31 H new ATOM 0 HB ILE A 20 4.614 4.080 7.325 1.00 73.31 H new ATOM 0 HG12 ILE A 20 6.284 4.323 9.040 1.00 10.13 H new ATOM 0 HG13 ILE A 20 6.515 5.594 7.856 1.00 10.13 H new ATOM 0 HG21 ILE A 20 4.660 6.393 6.479 1.00 33.12 H new ATOM 0 HG22 ILE A 20 2.997 5.837 6.782 1.00 33.12 H new ATOM 0 HG23 ILE A 20 3.790 6.939 7.932 1.00 33.12 H new ATOM 0 HD11 ILE A 20 6.777 6.457 10.130 1.00 61.13 H new ATOM 0 HD12 ILE A 20 5.368 7.202 9.337 1.00 61.13 H new ATOM 0 HD13 ILE A 20 5.133 5.911 10.540 1.00 61.13 H new ATOM 296 N CYS A 21 2.175 2.863 7.879 1.00 45.53 N ATOM 297 CA CYS A 21 0.987 2.338 7.216 1.00 4.24 C ATOM 298 C CYS A 21 0.592 0.985 7.800 1.00 2.02 C ATOM 299 O CYS A 21 1.186 -0.042 7.470 1.00 61.32 O ATOM 300 CB CYS A 21 1.233 2.205 5.712 1.00 73.55 C ATOM 301 SG CYS A 21 1.832 3.732 4.919 1.00 24.15 S ATOM 0 H CYS A 21 2.981 2.238 7.856 1.00 45.53 H new ATOM 0 HA CYS A 21 0.169 3.039 7.382 1.00 4.24 H new ATOM 0 HB2 CYS A 21 1.960 1.411 5.542 1.00 73.55 H new ATOM 0 HB3 CYS A 21 0.306 1.897 5.229 1.00 73.55 H new ATOM 306 N ILE A 22 -0.413 0.992 8.669 1.00 3.24 N ATOM 307 CA ILE A 22 -0.888 -0.235 9.297 1.00 15.53 C ATOM 308 C ILE A 22 -2.143 -0.756 8.606 1.00 20.44 C ATOM 309 O ILE A 22 -3.089 -0.014 8.339 1.00 73.33 O ATOM 310 CB ILE A 22 -1.190 -0.021 10.792 1.00 22.41 C ATOM 311 CG1 ILE A 22 0.036 0.553 11.505 1.00 4.40 C ATOM 312 CG2 ILE A 22 -1.621 -1.329 11.438 1.00 13.45 C ATOM 313 CD1 ILE A 22 -0.187 0.810 12.979 1.00 41.44 C ATOM 0 H ILE A 22 -0.914 1.833 8.954 1.00 3.24 H new ATOM 0 HA ILE A 22 -0.090 -0.970 9.197 1.00 15.53 H new ATOM 0 HB ILE A 22 -2.008 0.693 10.884 1.00 22.41 H new ATOM 0 HG12 ILE A 22 0.871 -0.138 11.387 1.00 4.40 H new ATOM 0 HG13 ILE A 22 0.324 1.486 11.021 1.00 4.40 H new ATOM 0 HG21 ILE A 22 -1.831 -1.161 12.494 1.00 13.45 H new ATOM 0 HG22 ILE A 22 -2.519 -1.700 10.944 1.00 13.45 H new ATOM 0 HG23 ILE A 22 -0.822 -2.064 11.339 1.00 13.45 H new ATOM 0 HD11 ILE A 22 0.724 1.216 13.419 1.00 41.44 H new ATOM 0 HD12 ILE A 22 -1.001 1.524 13.105 1.00 41.44 H new ATOM 0 HD13 ILE A 22 -0.445 -0.125 13.476 1.00 41.44 H new ATOM 325 N PRO A 23 -2.156 -2.064 8.309 1.00 3.11 N ATOM 326 CA PRO A 23 -3.290 -2.715 7.647 1.00 22.31 C ATOM 327 C PRO A 23 -4.514 -2.809 8.553 1.00 64.35 C ATOM 328 O PRO A 23 -5.628 -2.480 8.144 1.00 64.41 O ATOM 329 CB PRO A 23 -2.757 -4.112 7.322 1.00 71.00 C ATOM 330 CG PRO A 23 -1.683 -4.351 8.327 1.00 71.35 C ATOM 331 CD PRO A 23 -1.063 -3.008 8.598 1.00 74.24 C ATOM 0 HA PRO A 23 -3.626 -2.158 6.772 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -3.543 -4.863 7.397 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -2.366 -4.160 6.306 1.00 71.00 H new ATOM 0 HG2 PRO A 23 -2.092 -4.783 9.240 1.00 71.35 H new ATOM 0 HG3 PRO A 23 -0.942 -5.053 7.946 1.00 71.35 H new ATOM 0 HD2 PRO A 23 -0.721 -2.924 9.630 1.00 74.24 H new ATOM 0 HD3 PRO A 23 -0.198 -2.829 7.960 1.00 74.24 H new ATOM 339 N THR A 24 -4.299 -3.258 9.785 1.00 35.23 N ATOM 340 CA THR A 24 -5.384 -3.396 10.748 1.00 52.02 C ATOM 341 C THR A 24 -5.902 -2.032 11.192 1.00 41.21 C ATOM 342 O THR A 24 -7.002 -1.921 11.735 1.00 51.11 O ATOM 343 CB THR A 24 -4.937 -4.191 11.989 1.00 24.44 C ATOM 344 OG1 THR A 24 -3.815 -3.548 12.605 1.00 60.50 O ATOM 345 CG2 THR A 24 -4.566 -5.617 11.613 1.00 2.22 C ATOM 0 H THR A 24 -3.383 -3.532 10.140 1.00 35.23 H new ATOM 0 HA THR A 24 -6.184 -3.940 10.246 1.00 52.02 H new ATOM 0 HB THR A 24 -5.769 -4.222 12.692 1.00 24.44 H new ATOM 0 HG1 THR A 24 -3.538 -4.059 13.394 1.00 60.50 H new ATOM 0 HG21 THR A 24 -4.254 -6.159 12.506 1.00 2.22 H new ATOM 0 HG22 THR A 24 -5.430 -6.113 11.171 1.00 2.22 H new ATOM 0 HG23 THR A 24 -3.748 -5.602 10.893 1.00 2.22 H new ATOM 353 N LEU A 25 -5.103 -0.997 10.957 1.00 73.44 N ATOM 354 CA LEU A 25 -5.482 0.361 11.332 1.00 11.53 C ATOM 355 C LEU A 25 -5.639 0.485 12.844 1.00 74.14 C ATOM 356 O LEU A 25 -5.807 -0.504 13.558 1.00 21.24 O ATOM 357 CB LEU A 25 -6.786 0.759 10.638 1.00 35.20 C ATOM 358 CG LEU A 25 -6.653 1.730 9.465 1.00 34.14 C ATOM 359 CD1 LEU A 25 -6.735 0.984 8.142 1.00 23.31 C ATOM 360 CD2 LEU A 25 -7.726 2.807 9.539 1.00 13.33 C ATOM 0 H LEU A 25 -4.190 -1.072 10.509 1.00 73.44 H new ATOM 0 HA LEU A 25 -4.687 1.034 11.011 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -7.275 -0.147 10.280 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -7.447 1.206 11.380 1.00 35.20 H new ATOM 0 HG LEU A 25 -5.677 2.212 9.527 1.00 34.14 H new ATOM 0 HD11 LEU A 25 -6.638 1.692 7.319 1.00 23.31 H new ATOM 0 HD12 LEU A 25 -5.930 0.251 8.087 1.00 23.31 H new ATOM 0 HD13 LEU A 25 -7.696 0.474 8.071 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -7.616 3.489 8.696 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -8.711 2.342 9.503 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -7.621 3.362 10.471 1.00 13.33 H new ATOM 372 N PRO A 26 -5.585 1.728 13.345 1.00 73.52 N ATOM 373 CA PRO A 26 -5.722 2.011 14.777 1.00 3.22 C ATOM 374 C PRO A 26 -7.138 1.763 15.284 1.00 5.35 C ATOM 375 O PRO A 26 -8.079 1.586 14.509 1.00 41.33 O ATOM 376 CB PRO A 26 -5.369 3.497 14.880 1.00 25.40 C ATOM 377 CG PRO A 26 -5.679 4.054 13.534 1.00 11.45 C ATOM 378 CD PRO A 26 -5.386 2.953 12.552 1.00 24.41 C ATOM 0 HA PRO A 26 -5.087 1.365 15.383 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -5.954 3.990 15.657 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -4.318 3.638 15.134 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -6.722 4.365 13.471 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -5.070 4.934 13.326 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -6.058 2.990 11.694 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -4.370 3.020 12.164 1.00 24.41 H new ATOM 386 N PRO A 27 -7.297 1.750 16.616 1.00 30.52 N ATOM 387 CA PRO A 27 -8.597 1.525 17.256 1.00 3.15 C ATOM 388 C PRO A 27 -9.552 2.697 17.055 1.00 53.11 C ATOM 389 O PRO A 27 -9.239 3.651 16.341 1.00 12.54 O ATOM 390 CB PRO A 27 -8.241 1.373 18.737 1.00 62.32 C ATOM 391 CG PRO A 27 -6.962 2.118 18.898 1.00 12.35 C ATOM 392 CD PRO A 27 -6.221 1.954 17.599 1.00 13.31 C ATOM 0 HA PRO A 27 -9.114 0.662 16.837 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -9.022 1.785 19.376 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -8.125 0.324 19.011 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -7.148 3.171 19.111 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -6.382 1.722 19.731 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -5.623 2.835 17.363 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -5.539 1.105 17.630 1.00 13.31 H new ATOM 400 N LEU A 28 -10.717 2.620 17.688 1.00 52.22 N ATOM 401 CA LEU A 28 -11.719 3.675 17.580 1.00 63.02 C ATOM 402 C LEU A 28 -11.940 4.356 18.926 1.00 11.23 C ATOM 403 O LEU A 28 -11.969 5.584 19.016 1.00 22.14 O ATOM 404 CB LEU A 28 -13.039 3.100 17.063 1.00 52.01 C ATOM 405 CG LEU A 28 -13.115 2.842 15.558 1.00 52.11 C ATOM 406 CD1 LEU A 28 -14.419 2.145 15.201 1.00 54.41 C ATOM 407 CD2 LEU A 28 -12.977 4.146 14.785 1.00 1.33 C ATOM 0 H LEU A 28 -10.992 1.838 18.282 1.00 52.22 H new ATOM 0 HA LEU A 28 -11.352 4.420 16.873 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -13.231 2.161 17.582 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -13.842 3.785 17.335 1.00 52.01 H new ATOM 0 HG LEU A 28 -12.289 2.188 15.279 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -14.455 1.970 14.126 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -14.478 1.192 15.726 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -15.260 2.773 15.495 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -13.033 3.943 13.716 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -13.782 4.824 15.069 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -12.017 4.606 15.017 1.00 1.33 H new ATOM 419 N THR A 29 -12.093 3.552 19.973 1.00 54.15 N ATOM 420 CA THR A 29 -12.310 4.077 21.315 1.00 42.35 C ATOM 421 C THR A 29 -13.489 5.043 21.344 1.00 42.22 C ATOM 422 O THR A 29 -13.429 6.093 21.982 1.00 4.55 O ATOM 423 CB THR A 29 -11.057 4.798 21.846 1.00 35.23 C ATOM 424 OG1 THR A 29 -9.877 4.122 21.399 1.00 34.35 O ATOM 425 CG2 THR A 29 -11.069 4.856 23.366 1.00 54.42 C ATOM 0 H THR A 29 -12.071 2.534 19.917 1.00 54.15 H new ATOM 0 HA THR A 29 -12.528 3.223 21.956 1.00 42.35 H new ATOM 0 HB THR A 29 -11.060 5.817 21.459 1.00 35.23 H new ATOM 0 HG1 THR A 29 -9.085 4.587 21.739 1.00 34.35 H new ATOM 0 HG21 THR A 29 -10.174 5.370 23.718 1.00 54.42 H new ATOM 0 HG22 THR A 29 -11.954 5.397 23.703 1.00 54.42 H new ATOM 0 HG23 THR A 29 -11.088 3.843 23.769 1.00 54.42 H new ATOM 433 N GLY A 30 -14.563 4.680 20.647 1.00 5.11 N ATOM 434 CA GLY A 30 -15.741 5.527 20.607 1.00 14.12 C ATOM 435 C GLY A 30 -16.777 5.031 19.618 1.00 72.32 C ATOM 436 O GLY A 30 -17.977 5.090 19.883 1.00 71.11 O ATOM 0 H GLY A 30 -14.638 3.816 20.110 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -16.185 5.574 21.601 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -15.446 6.542 20.341 1.00 14.12 H new ATOM 440 N GLY A 31 -16.313 4.541 18.472 1.00 25.30 N ATOM 441 CA GLY A 31 -17.221 4.042 17.456 1.00 65.12 C ATOM 442 C GLY A 31 -17.482 2.555 17.592 1.00 75.03 C ATOM 443 O GLY A 31 -18.588 2.084 17.325 1.00 24.12 O ATOM 0 H GLY A 31 -15.324 4.481 18.229 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -18.166 4.581 17.521 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -16.805 4.246 16.469 1.00 65.12 H new ATOM 447 N HIS A 32 -16.461 1.812 18.007 1.00 15.21 N ATOM 448 CA HIS A 32 -16.584 0.369 18.176 1.00 61.41 C ATOM 449 C HIS A 32 -16.570 -0.008 19.654 1.00 51.14 C ATOM 450 O HIS A 32 -15.552 -0.455 20.181 1.00 20.32 O ATOM 451 CB HIS A 32 -15.452 -0.351 17.443 1.00 71.20 C ATOM 452 CG HIS A 32 -15.566 -1.844 17.483 1.00 34.13 C ATOM 453 ND1 HIS A 32 -16.774 -2.505 17.554 1.00 74.11 N ATOM 454 CD2 HIS A 32 -14.614 -2.806 17.459 1.00 35.11 C ATOM 455 CE1 HIS A 32 -16.560 -3.808 17.574 1.00 12.22 C ATOM 456 NE2 HIS A 32 -15.257 -4.017 17.517 1.00 11.43 N ATOM 0 H HIS A 32 -15.539 2.186 18.232 1.00 15.21 H new ATOM 0 HA HIS A 32 -17.538 0.059 17.749 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -15.438 -0.024 16.403 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -14.500 -0.056 17.883 1.00 71.20 H new ATOM 0 HD2 HIS A 32 -13.547 -2.650 17.404 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -17.321 -4.573 17.628 1.00 12.22 H new ATOM 0 HE2 HIS A 32 -14.803 -4.930 17.516 1.00 11.43 H new ATOM 464 N ALA A 33 -17.707 0.176 20.318 1.00 32.43 N ATOM 465 CA ALA A 33 -17.825 -0.145 21.735 1.00 33.44 C ATOM 466 C ALA A 33 -18.513 -1.492 21.936 1.00 13.02 C ATOM 467 O ALA A 33 -19.720 -1.620 21.730 1.00 74.44 O ATOM 468 CB ALA A 33 -18.586 0.952 22.463 1.00 33.01 C ATOM 0 H ALA A 33 -18.559 0.546 19.897 1.00 32.43 H new ATOM 0 HA ALA A 33 -16.820 -0.213 22.152 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -18.667 0.699 23.520 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -18.054 1.897 22.356 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -19.584 1.047 22.036 1.00 33.01 H new TER 474 ALA A 33