USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 240 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 3 THR OG1 : rot -30:sc= 0.29 USER MOD Single : A 16 HIS : no HD1:sc= -0.952 X(o=-0.95,f=-0.57) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.57 K(o=-0.57,f=-1.1) USER MOD Single : A 24 LYS NZ :NH3+ 162:sc= -0.0931 (180deg=-0.441) USER MOD Single : A 26 SER OG : rot 180:sc=-0.000485 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 36:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -0.093 -0.233 -2.264 1.00 45.21 N ATOM 13 CA CYS A 2 -1.042 -0.583 -3.314 1.00 10.44 C ATOM 14 C CYS A 2 -2.102 0.504 -3.472 1.00 60.43 C ATOM 15 O CYS A 2 -3.126 0.298 -4.125 1.00 43.03 O ATOM 16 CB CYS A 2 -1.712 -1.922 -2.999 1.00 4.22 C ATOM 17 SG CYS A 2 -0.555 -3.225 -2.468 1.00 4.00 S ATOM 0 HA CYS A 2 -0.493 -0.671 -4.252 1.00 10.44 H new ATOM 0 HB2 CYS A 2 -2.455 -1.769 -2.216 1.00 4.22 H new ATOM 0 HB3 CYS A 2 -2.248 -2.265 -3.884 1.00 4.22 H new ATOM 22 N THR A 3 -1.849 1.662 -2.870 1.00 73.24 N ATOM 23 CA THR A 3 -2.781 2.780 -2.944 1.00 3.44 C ATOM 24 C THR A 3 -2.090 4.095 -2.598 1.00 30.52 C ATOM 25 O THR A 3 -2.163 4.566 -1.463 1.00 10.33 O ATOM 26 CB THR A 3 -3.978 2.578 -1.995 1.00 63.45 C ATOM 27 OG1 THR A 3 -4.491 1.248 -2.132 1.00 53.03 O ATOM 28 CG2 THR A 3 -5.079 3.585 -2.291 1.00 23.11 C ATOM 0 H THR A 3 -1.007 1.850 -2.326 1.00 73.24 H new ATOM 0 HA THR A 3 -3.144 2.821 -3.971 1.00 3.44 H new ATOM 0 HB THR A 3 -3.634 2.731 -0.972 1.00 63.45 H new ATOM 0 HG1 THR A 3 -4.346 0.934 -3.049 1.00 53.03 H new ATOM 0 HG21 THR A 3 -5.913 3.423 -1.609 1.00 23.11 H new ATOM 0 HG22 THR A 3 -4.693 4.596 -2.158 1.00 23.11 H new ATOM 0 HG23 THR A 3 -5.421 3.459 -3.318 1.00 23.11 H new ATOM 36 N CYS A 4 -1.420 4.683 -3.583 1.00 61.51 N ATOM 37 CA CYS A 4 -0.716 5.943 -3.384 1.00 3.33 C ATOM 38 C CYS A 4 -1.676 7.036 -2.921 1.00 61.54 C ATOM 39 O CYS A 4 -2.364 7.655 -3.732 1.00 51.45 O ATOM 40 CB CYS A 4 -0.021 6.374 -4.677 1.00 70.32 C ATOM 41 SG CYS A 4 1.700 6.925 -4.449 1.00 23.40 S ATOM 0 H CYS A 4 -1.350 4.306 -4.528 1.00 61.51 H new ATOM 0 HA CYS A 4 0.035 5.791 -2.609 1.00 3.33 H new ATOM 0 HB2 CYS A 4 -0.034 5.540 -5.379 1.00 70.32 H new ATOM 0 HB3 CYS A 4 -0.593 7.183 -5.132 1.00 70.32 H new ATOM 46 N ARG A 5 -1.716 7.265 -1.613 1.00 50.40 N ATOM 47 CA ARG A 5 -2.592 8.282 -1.042 1.00 61.54 C ATOM 48 C ARG A 5 -1.858 9.099 0.017 1.00 74.01 C ATOM 49 O ARG A 5 -0.887 8.633 0.612 1.00 65.11 O ATOM 50 CB ARG A 5 -3.833 7.630 -0.430 1.00 31.11 C ATOM 51 CG ARG A 5 -3.574 6.969 0.914 1.00 63.00 C ATOM 52 CD ARG A 5 -4.547 5.829 1.171 1.00 10.35 C ATOM 53 NE ARG A 5 -5.924 6.206 0.864 1.00 72.33 N ATOM 54 CZ ARG A 5 -6.634 7.059 1.594 1.00 23.31 C ATOM 55 NH1 ARG A 5 -6.098 7.621 2.669 1.00 54.12 N ATOM 56 NH2 ARG A 5 -7.881 7.351 1.250 1.00 73.04 N ATOM 0 H ARG A 5 -1.153 6.761 -0.928 1.00 50.40 H new ATOM 0 HA ARG A 5 -2.900 8.953 -1.844 1.00 61.54 H new ATOM 0 HB2 ARG A 5 -4.609 8.386 -0.310 1.00 31.11 H new ATOM 0 HB3 ARG A 5 -4.220 6.884 -1.124 1.00 31.11 H new ATOM 0 HG2 ARG A 5 -2.552 6.590 0.944 1.00 63.00 H new ATOM 0 HG3 ARG A 5 -3.662 7.710 1.708 1.00 63.00 H new ATOM 0 HD2 ARG A 5 -4.264 4.967 0.567 1.00 10.35 H new ATOM 0 HD3 ARG A 5 -4.479 5.523 2.215 1.00 10.35 H new ATOM 0 HE ARG A 5 -6.365 5.791 0.043 1.00 72.33 H new ATOM 0 HH11 ARG A 5 -5.139 7.399 2.936 1.00 54.12 H new ATOM 0 HH12 ARG A 5 -6.645 8.276 3.228 1.00 54.12 H new ATOM 0 HH21 ARG A 5 -8.296 6.920 0.424 1.00 73.04 H new ATOM 0 HH22 ARG A 5 -8.425 8.006 1.812 1.00 73.04 H new ATOM 70 N ARG A 6 -2.330 10.320 0.246 1.00 12.04 N ATOM 71 CA ARG A 6 -1.718 11.203 1.232 1.00 33.22 C ATOM 72 C ARG A 6 -2.720 11.580 2.320 1.00 42.53 C ATOM 73 O ARG A 6 -3.548 12.471 2.132 1.00 11.12 O ATOM 74 CB ARG A 6 -1.184 12.466 0.555 1.00 50.11 C ATOM 75 CG ARG A 6 -1.274 12.429 -0.962 1.00 33.41 C ATOM 76 CD ARG A 6 -0.463 13.548 -1.596 1.00 72.31 C ATOM 77 NE ARG A 6 -0.997 13.940 -2.898 1.00 4.43 N ATOM 78 CZ ARG A 6 -2.143 14.593 -3.056 1.00 3.13 C ATOM 79 NH1 ARG A 6 -2.872 14.925 -1.999 1.00 64.20 N ATOM 80 NH2 ARG A 6 -2.562 14.916 -4.273 1.00 24.33 N ATOM 0 H ARG A 6 -3.134 10.720 -0.238 1.00 12.04 H new ATOM 0 HA ARG A 6 -0.888 10.670 1.696 1.00 33.22 H new ATOM 0 HB2 ARG A 6 -1.741 13.328 0.923 1.00 50.11 H new ATOM 0 HB3 ARG A 6 -0.143 12.611 0.845 1.00 50.11 H new ATOM 0 HG2 ARG A 6 -0.914 11.466 -1.325 1.00 33.41 H new ATOM 0 HG3 ARG A 6 -2.317 12.516 -1.268 1.00 33.41 H new ATOM 0 HD2 ARG A 6 -0.456 14.412 -0.932 1.00 72.31 H new ATOM 0 HD3 ARG A 6 0.572 13.226 -1.711 1.00 72.31 H new ATOM 0 HE ARG A 6 -0.461 13.699 -3.731 1.00 4.43 H new ATOM 0 HH11 ARG A 6 -2.553 14.679 -1.062 1.00 64.20 H new ATOM 0 HH12 ARG A 6 -3.752 15.426 -2.123 1.00 64.20 H new ATOM 0 HH21 ARG A 6 -2.004 14.663 -5.088 1.00 24.33 H new ATOM 0 HH22 ARG A 6 -3.442 15.417 -4.393 1.00 24.33 H new ATOM 94 N ALA A 7 -2.638 10.896 3.456 1.00 5.51 N ATOM 95 CA ALA A 7 -3.535 11.161 4.574 1.00 51.03 C ATOM 96 C ALA A 7 -3.112 10.381 5.814 1.00 73.01 C ATOM 97 O ALA A 7 -2.496 9.320 5.711 1.00 13.22 O ATOM 98 CB ALA A 7 -4.967 10.816 4.194 1.00 73.15 C ATOM 0 H ALA A 7 -1.959 10.154 3.627 1.00 5.51 H new ATOM 0 HA ALA A 7 -3.479 12.224 4.809 1.00 51.03 H new ATOM 0 HB1 ALA A 7 -5.626 11.019 5.038 1.00 73.15 H new ATOM 0 HB2 ALA A 7 -5.273 11.422 3.341 1.00 73.15 H new ATOM 0 HB3 ALA A 7 -5.029 9.760 3.930 1.00 73.15 H new ATOM 104 N TRP A 8 -3.446 10.913 6.984 1.00 52.21 N ATOM 105 CA TRP A 8 -3.100 10.266 8.244 1.00 1.24 C ATOM 106 C TRP A 8 -3.718 8.875 8.330 1.00 10.10 C ATOM 107 O TRP A 8 -3.261 8.030 9.100 1.00 72.41 O ATOM 108 CB TRP A 8 -3.568 11.119 9.425 1.00 41.34 C ATOM 109 CG TRP A 8 -2.537 12.102 9.893 1.00 74.22 C ATOM 110 CD1 TRP A 8 -1.755 12.000 11.007 1.00 25.22 C ATOM 111 CD2 TRP A 8 -2.180 13.336 9.260 1.00 31.55 C ATOM 112 NE1 TRP A 8 -0.932 13.096 11.106 1.00 41.03 N ATOM 113 CE2 TRP A 8 -1.173 13.930 10.046 1.00 61.21 C ATOM 114 CE3 TRP A 8 -2.611 13.995 8.106 1.00 10.14 C ATOM 115 CZ2 TRP A 8 -0.593 15.151 9.713 1.00 14.21 C ATOM 116 CZ3 TRP A 8 -2.035 15.207 7.778 1.00 51.53 C ATOM 117 CH2 TRP A 8 -1.035 15.775 8.578 1.00 44.11 C ATOM 0 H TRP A 8 -3.956 11.790 7.086 1.00 52.21 H new ATOM 0 HA TRP A 8 -2.016 10.164 8.285 1.00 1.24 H new ATOM 0 HB2 TRP A 8 -4.471 11.659 9.139 1.00 41.34 H new ATOM 0 HB3 TRP A 8 -3.837 10.464 10.253 1.00 41.34 H new ATOM 0 HD1 TRP A 8 -1.779 11.179 11.708 1.00 25.22 H new ATOM 0 HE1 TRP A 8 -0.252 13.262 11.848 1.00 41.03 H new ATOM 0 HE3 TRP A 8 -3.380 13.565 7.482 1.00 10.14 H new ATOM 0 HZ2 TRP A 8 0.178 15.590 10.328 1.00 14.21 H new ATOM 0 HZ3 TRP A 8 -2.361 15.726 6.889 1.00 51.53 H new ATOM 0 HH2 TRP A 8 -0.605 16.724 8.294 1.00 44.11 H new ATOM 128 N ILE A 9 -4.758 8.644 7.536 1.00 42.44 N ATOM 129 CA ILE A 9 -5.437 7.355 7.522 1.00 64.42 C ATOM 130 C ILE A 9 -5.410 6.734 6.129 1.00 1.21 C ATOM 131 O ILE A 9 -4.898 7.331 5.181 1.00 14.02 O ATOM 132 CB ILE A 9 -6.899 7.483 7.986 1.00 14.32 C ATOM 133 CG1 ILE A 9 -7.667 8.435 7.067 1.00 13.41 C ATOM 134 CG2 ILE A 9 -6.957 7.968 9.427 1.00 21.02 C ATOM 135 CD1 ILE A 9 -8.319 7.744 5.890 1.00 43.53 C ATOM 0 H ILE A 9 -5.149 9.333 6.894 1.00 42.44 H new ATOM 0 HA ILE A 9 -4.900 6.709 8.216 1.00 64.42 H new ATOM 0 HB ILE A 9 -7.368 6.501 7.935 1.00 14.32 H new ATOM 0 HG12 ILE A 9 -8.434 8.947 7.648 1.00 13.41 H new ATOM 0 HG13 ILE A 9 -6.984 9.199 6.696 1.00 13.41 H new ATOM 0 HG21 ILE A 9 -7.997 8.053 9.741 1.00 21.02 H new ATOM 0 HG22 ILE A 9 -6.441 7.256 10.071 1.00 21.02 H new ATOM 0 HG23 ILE A 9 -6.474 8.942 9.503 1.00 21.02 H new ATOM 0 HD11 ILE A 9 -8.845 8.480 5.282 1.00 43.53 H new ATOM 0 HD12 ILE A 9 -7.555 7.255 5.286 1.00 43.53 H new ATOM 0 HD13 ILE A 9 -9.027 6.999 6.252 1.00 43.53 H new ATOM 147 N CYS A 10 -5.966 5.533 6.012 1.00 63.12 N ATOM 148 CA CYS A 10 -6.008 4.831 4.735 1.00 63.41 C ATOM 149 C CYS A 10 -7.422 4.349 4.425 1.00 32.13 C ATOM 150 O CYS A 10 -8.379 4.722 5.105 1.00 43.35 O ATOM 151 CB CYS A 10 -5.044 3.642 4.751 1.00 54.11 C ATOM 152 SG CYS A 10 -3.383 4.040 5.384 1.00 33.34 S ATOM 0 H CYS A 10 -6.394 5.025 6.786 1.00 63.12 H new ATOM 0 HA CYS A 10 -5.702 5.528 3.955 1.00 63.41 H new ATOM 0 HB2 CYS A 10 -5.473 2.848 5.362 1.00 54.11 H new ATOM 0 HB3 CYS A 10 -4.951 3.250 3.738 1.00 54.11 H new ATOM 157 N ARG A 11 -7.546 3.518 3.396 1.00 71.42 N ATOM 158 CA ARG A 11 -8.843 2.985 2.995 1.00 0.44 C ATOM 159 C ARG A 11 -9.507 2.244 4.152 1.00 11.20 C ATOM 160 O ARG A 11 -10.448 2.747 4.766 1.00 50.42 O ATOM 161 CB ARG A 11 -8.685 2.047 1.798 1.00 72.13 C ATOM 162 CG ARG A 11 -8.168 2.738 0.546 1.00 34.24 C ATOM 163 CD ARG A 11 -9.297 3.392 -0.235 1.00 1.30 C ATOM 164 NE ARG A 11 -8.811 4.455 -1.112 1.00 34.43 N ATOM 165 CZ ARG A 11 -9.583 5.104 -1.976 1.00 41.12 C ATOM 166 NH1 ARG A 11 -10.870 4.801 -2.079 1.00 3.51 N ATOM 167 NH2 ARG A 11 -9.068 6.059 -2.740 1.00 3.11 N ATOM 0 H ARG A 11 -6.764 3.199 2.824 1.00 71.42 H new ATOM 0 HA ARG A 11 -9.479 3.823 2.709 1.00 0.44 H new ATOM 0 HB2 ARG A 11 -8.002 1.241 2.066 1.00 72.13 H new ATOM 0 HB3 ARG A 11 -9.649 1.588 1.578 1.00 72.13 H new ATOM 0 HG2 ARG A 11 -7.431 3.492 0.823 1.00 34.24 H new ATOM 0 HG3 ARG A 11 -7.658 2.012 -0.088 1.00 34.24 H new ATOM 0 HD2 ARG A 11 -9.811 2.637 -0.830 1.00 1.30 H new ATOM 0 HD3 ARG A 11 -10.029 3.802 0.461 1.00 1.30 H new ATOM 0 HE ARG A 11 -7.826 4.712 -1.058 1.00 34.43 H new ATOM 0 HH11 ARG A 11 -11.270 4.068 -1.494 1.00 3.51 H new ATOM 0 HH12 ARG A 11 -11.460 5.301 -2.744 1.00 3.51 H new ATOM 0 HH21 ARG A 11 -8.079 6.295 -2.664 1.00 3.11 H new ATOM 0 HH22 ARG A 11 -9.662 6.557 -3.403 1.00 3.11 H new ATOM 181 N TRP A 12 -9.011 1.047 4.443 1.00 73.03 N ATOM 182 CA TRP A 12 -9.557 0.236 5.525 1.00 11.23 C ATOM 183 C TRP A 12 -8.629 -0.928 5.855 1.00 1.52 C ATOM 184 O TRP A 12 -8.411 -1.813 5.030 1.00 73.42 O ATOM 185 CB TRP A 12 -10.942 -0.291 5.147 1.00 60.43 C ATOM 186 CG TRP A 12 -12.063 0.481 5.773 1.00 55.02 C ATOM 187 CD1 TRP A 12 -12.304 0.640 7.108 1.00 71.22 C ATOM 188 CD2 TRP A 12 -13.097 1.198 5.089 1.00 71.32 C ATOM 189 NE1 TRP A 12 -13.425 1.412 7.295 1.00 51.12 N ATOM 190 CE2 TRP A 12 -13.930 1.768 6.072 1.00 65.31 C ATOM 191 CE3 TRP A 12 -13.399 1.415 3.742 1.00 53.21 C ATOM 192 CZ2 TRP A 12 -15.043 2.539 5.748 1.00 21.53 C ATOM 193 CZ3 TRP A 12 -14.505 2.180 3.422 1.00 2.24 C ATOM 194 CH2 TRP A 12 -15.315 2.735 4.422 1.00 53.13 C ATOM 0 H TRP A 12 -8.232 0.617 3.945 1.00 73.03 H new ATOM 0 HA TRP A 12 -9.646 0.867 6.409 1.00 11.23 H new ATOM 0 HB2 TRP A 12 -11.051 -0.261 4.063 1.00 60.43 H new ATOM 0 HB3 TRP A 12 -11.019 -1.336 5.446 1.00 60.43 H new ATOM 0 HD1 TRP A 12 -11.702 0.220 7.900 1.00 71.22 H new ATOM 0 HE1 TRP A 12 -13.818 1.677 8.198 1.00 51.12 H new ATOM 0 HE3 TRP A 12 -12.779 0.993 2.965 1.00 53.21 H new ATOM 0 HZ2 TRP A 12 -15.669 2.967 6.517 1.00 21.53 H new ATOM 0 HZ3 TRP A 12 -14.749 2.353 2.384 1.00 2.24 H new ATOM 0 HH2 TRP A 12 -16.171 3.330 4.140 1.00 53.13 H new ATOM 205 N GLY A 13 -8.084 -0.919 7.068 1.00 21.20 N ATOM 206 CA GLY A 13 -7.185 -1.980 7.485 1.00 54.22 C ATOM 207 C GLY A 13 -6.059 -2.208 6.496 1.00 12.51 C ATOM 208 O GLY A 13 -5.533 -3.315 6.390 1.00 50.31 O ATOM 0 H GLY A 13 -8.249 -0.197 7.769 1.00 21.20 H new ATOM 0 HA2 GLY A 13 -6.764 -1.733 8.460 1.00 54.22 H new ATOM 0 HA3 GLY A 13 -7.750 -2.904 7.607 1.00 54.22 H new ATOM 212 N GLU A 14 -5.690 -1.157 5.770 1.00 61.12 N ATOM 213 CA GLU A 14 -4.620 -1.250 4.783 1.00 54.41 C ATOM 214 C GLU A 14 -3.287 -1.566 5.454 1.00 61.42 C ATOM 215 O GLU A 14 -3.125 -1.375 6.659 1.00 14.51 O ATOM 216 CB GLU A 14 -4.509 0.057 3.994 1.00 14.15 C ATOM 217 CG GLU A 14 -5.731 0.359 3.142 1.00 4.44 C ATOM 218 CD GLU A 14 -5.369 0.958 1.797 1.00 74.43 C ATOM 219 OE1 GLU A 14 -5.097 0.181 0.857 1.00 53.21 O ATOM 220 OE2 GLU A 14 -5.358 2.201 1.683 1.00 34.01 O ATOM 0 H GLU A 14 -6.115 -0.233 5.846 1.00 61.12 H new ATOM 0 HA GLU A 14 -4.863 -2.061 4.097 1.00 54.41 H new ATOM 0 HB2 GLU A 14 -4.350 0.880 4.691 1.00 14.15 H new ATOM 0 HB3 GLU A 14 -3.630 0.010 3.351 1.00 14.15 H new ATOM 0 HG2 GLU A 14 -6.297 -0.559 2.986 1.00 4.44 H new ATOM 0 HG3 GLU A 14 -6.383 1.048 3.679 1.00 4.44 H new ATOM 227 N ARG A 15 -2.335 -2.053 4.664 1.00 20.14 N ATOM 228 CA ARG A 15 -1.016 -2.398 5.181 1.00 33.53 C ATOM 229 C ARG A 15 0.069 -1.574 4.496 1.00 4.32 C ATOM 230 O ARG A 15 0.144 -1.524 3.268 1.00 21.20 O ATOM 231 CB ARG A 15 -0.741 -3.890 4.981 1.00 12.02 C ATOM 232 CG ARG A 15 -0.825 -4.336 3.530 1.00 15.45 C ATOM 233 CD ARG A 15 -1.206 -5.804 3.420 1.00 51.31 C ATOM 234 NE ARG A 15 -0.212 -6.572 2.675 1.00 33.11 N ATOM 235 CZ ARG A 15 0.951 -6.959 3.186 1.00 63.11 C ATOM 236 NH1 ARG A 15 1.265 -6.651 4.437 1.00 61.42 N ATOM 237 NH2 ARG A 15 1.803 -7.656 2.445 1.00 25.01 N ATOM 0 H ARG A 15 -2.453 -2.217 3.664 1.00 20.14 H new ATOM 0 HA ARG A 15 -1.001 -2.172 6.247 1.00 33.53 H new ATOM 0 HB2 ARG A 15 0.251 -4.123 5.367 1.00 12.02 H new ATOM 0 HB3 ARG A 15 -1.455 -4.465 5.571 1.00 12.02 H new ATOM 0 HG2 ARG A 15 -1.560 -3.728 3.003 1.00 15.45 H new ATOM 0 HG3 ARG A 15 0.135 -4.170 3.041 1.00 15.45 H new ATOM 0 HD2 ARG A 15 -1.316 -6.226 4.419 1.00 51.31 H new ATOM 0 HD3 ARG A 15 -2.175 -5.891 2.928 1.00 51.31 H new ATOM 0 HE ARG A 15 -0.423 -6.825 1.710 1.00 33.11 H new ATOM 0 HH11 ARG A 15 0.612 -6.115 5.010 1.00 61.42 H new ATOM 0 HH12 ARG A 15 2.159 -6.950 4.827 1.00 61.42 H new ATOM 0 HH21 ARG A 15 1.565 -7.895 1.482 1.00 25.01 H new ATOM 0 HH22 ARG A 15 2.696 -7.953 2.838 1.00 25.01 H new ATOM 251 N HIS A 16 0.909 -0.927 5.299 1.00 40.04 N ATOM 252 CA HIS A 16 1.991 -0.104 4.770 1.00 70.03 C ATOM 253 C HIS A 16 3.101 -0.974 4.188 1.00 73.34 C ATOM 254 O HIS A 16 3.418 -2.035 4.726 1.00 41.21 O ATOM 255 CB HIS A 16 2.557 0.798 5.867 1.00 52.23 C ATOM 256 CG HIS A 16 3.820 1.500 5.473 1.00 51.13 C ATOM 257 ND1 HIS A 16 5.070 1.085 5.880 1.00 21.12 N ATOM 258 CD2 HIS A 16 4.021 2.594 4.702 1.00 42.31 C ATOM 259 CE1 HIS A 16 5.986 1.894 5.378 1.00 14.45 C ATOM 260 NE2 HIS A 16 5.375 2.819 4.659 1.00 22.21 N ATOM 0 H HIS A 16 0.861 -0.957 6.317 1.00 40.04 H new ATOM 0 HA HIS A 16 1.585 0.518 3.972 1.00 70.03 H new ATOM 0 HB2 HIS A 16 1.807 1.541 6.138 1.00 52.23 H new ATOM 0 HB3 HIS A 16 2.747 0.198 6.757 1.00 52.23 H new ATOM 0 HD2 HIS A 16 3.258 3.181 4.212 1.00 42.31 H new ATOM 0 HE1 HIS A 16 7.052 1.813 5.529 1.00 14.45 H new ATOM 0 HE2 HIS A 16 5.834 3.577 4.154 1.00 22.21 H new ATOM 268 N SER A 17 3.686 -0.519 3.085 1.00 43.14 N ATOM 269 CA SER A 17 4.757 -1.258 2.427 1.00 63.22 C ATOM 270 C SER A 17 5.598 -0.333 1.551 1.00 35.43 C ATOM 271 O SER A 17 6.246 -0.777 0.605 1.00 44.53 O ATOM 272 CB SER A 17 4.177 -2.393 1.580 1.00 3.22 C ATOM 273 OG SER A 17 4.449 -3.655 2.164 1.00 63.11 O ATOM 0 H SER A 17 3.436 0.358 2.628 1.00 43.14 H new ATOM 0 HA SER A 17 5.399 -1.682 3.199 1.00 63.22 H new ATOM 0 HB2 SER A 17 3.100 -2.261 1.478 1.00 3.22 H new ATOM 0 HB3 SER A 17 4.600 -2.355 0.576 1.00 3.22 H new ATOM 0 HG SER A 17 4.067 -4.363 1.605 1.00 63.11 H new ATOM 279 N GLY A 18 5.580 0.956 1.876 1.00 72.03 N ATOM 280 CA GLY A 18 6.343 1.924 1.110 1.00 41.11 C ATOM 281 C GLY A 18 5.464 2.787 0.226 1.00 23.02 C ATOM 282 O GLY A 18 4.287 2.488 0.026 1.00 31.34 O ATOM 0 H GLY A 18 5.051 1.347 2.656 1.00 72.03 H new ATOM 0 HA2 GLY A 18 6.904 2.562 1.793 1.00 41.11 H new ATOM 0 HA3 GLY A 18 7.072 1.400 0.492 1.00 41.11 H new ATOM 286 N LYS A 19 6.036 3.863 -0.304 1.00 21.12 N ATOM 287 CA LYS A 19 5.298 4.773 -1.171 1.00 11.51 C ATOM 288 C LYS A 19 5.604 4.495 -2.639 1.00 60.21 C ATOM 289 O LYS A 19 6.423 3.633 -2.960 1.00 74.24 O ATOM 290 CB LYS A 19 5.645 6.225 -0.833 1.00 54.34 C ATOM 291 CG LYS A 19 7.021 6.650 -1.316 1.00 13.11 C ATOM 292 CD LYS A 19 7.844 7.255 -0.191 1.00 60.40 C ATOM 293 CE LYS A 19 8.747 8.369 -0.698 1.00 14.23 C ATOM 294 NZ LYS A 19 9.953 7.835 -1.388 1.00 3.22 N ATOM 0 H LYS A 19 7.009 4.126 -0.148 1.00 21.12 H new ATOM 0 HA LYS A 19 4.233 4.611 -1.003 1.00 11.51 H new ATOM 0 HB2 LYS A 19 4.895 6.881 -1.275 1.00 54.34 H new ATOM 0 HB3 LYS A 19 5.590 6.361 0.247 1.00 54.34 H new ATOM 0 HG2 LYS A 19 7.545 5.788 -1.729 1.00 13.11 H new ATOM 0 HG3 LYS A 19 6.917 7.376 -2.123 1.00 13.11 H new ATOM 0 HD2 LYS A 19 7.178 7.646 0.578 1.00 60.40 H new ATOM 0 HD3 LYS A 19 8.450 6.479 0.276 1.00 60.40 H new ATOM 0 HE2 LYS A 19 8.188 9.005 -1.384 1.00 14.23 H new ATOM 0 HE3 LYS A 19 9.055 8.996 0.139 1.00 14.23 H new ATOM 0 HZ1 LYS A 19 10.542 8.626 -1.719 1.00 3.22 H new ATOM 0 HZ2 LYS A 19 10.500 7.248 -0.726 1.00 3.22 H new ATOM 0 HZ3 LYS A 19 9.660 7.258 -2.202 1.00 3.22 H new ATOM 308 N CYS A 20 4.943 5.230 -3.527 1.00 12.35 N ATOM 309 CA CYS A 20 5.144 5.064 -4.961 1.00 25.53 C ATOM 310 C CYS A 20 5.915 6.245 -5.543 1.00 24.04 C ATOM 311 O CYS A 20 6.339 7.142 -4.813 1.00 52.55 O ATOM 312 CB CYS A 20 3.798 4.918 -5.673 1.00 1.52 C ATOM 313 SG CYS A 20 2.894 6.486 -5.881 1.00 4.40 S ATOM 0 H CYS A 20 4.262 5.948 -3.278 1.00 12.35 H new ATOM 0 HA CYS A 20 5.730 4.158 -5.118 1.00 25.53 H new ATOM 0 HB2 CYS A 20 3.964 4.474 -6.654 1.00 1.52 H new ATOM 0 HB3 CYS A 20 3.175 4.223 -5.110 1.00 1.52 H new ATOM 318 N ILE A 21 6.093 6.237 -6.859 1.00 40.53 N ATOM 319 CA ILE A 21 6.811 7.308 -7.539 1.00 2.51 C ATOM 320 C ILE A 21 5.889 8.079 -8.478 1.00 3.13 C ATOM 321 O ILE A 21 5.993 7.964 -9.699 1.00 73.51 O ATOM 322 CB ILE A 21 8.006 6.763 -8.344 1.00 14.12 C ATOM 323 CG1 ILE A 21 7.568 5.579 -9.208 1.00 52.14 C ATOM 324 CG2 ILE A 21 9.133 6.354 -7.407 1.00 52.15 C ATOM 325 CD1 ILE A 21 8.134 5.613 -10.611 1.00 21.23 C ATOM 0 H ILE A 21 5.750 5.501 -7.476 1.00 40.53 H new ATOM 0 HA ILE A 21 7.181 7.980 -6.765 1.00 2.51 H new ATOM 0 HB ILE A 21 8.374 7.552 -9.000 1.00 14.12 H new ATOM 0 HG12 ILE A 21 7.875 4.652 -8.723 1.00 52.14 H new ATOM 0 HG13 ILE A 21 6.480 5.564 -9.264 1.00 52.14 H new ATOM 0 HG21 ILE A 21 9.970 5.971 -7.990 1.00 52.15 H new ATOM 0 HG22 ILE A 21 9.459 7.220 -6.830 1.00 52.15 H new ATOM 0 HG23 ILE A 21 8.779 5.578 -6.728 1.00 52.15 H new ATOM 0 HD11 ILE A 21 7.782 4.744 -11.167 1.00 21.23 H new ATOM 0 HD12 ILE A 21 7.805 6.523 -11.114 1.00 21.23 H new ATOM 0 HD13 ILE A 21 9.223 5.597 -10.565 1.00 21.23 H new ATOM 337 N ASP A 22 4.989 8.867 -7.899 1.00 63.43 N ATOM 338 CA ASP A 22 4.050 9.660 -8.684 1.00 62.42 C ATOM 339 C ASP A 22 3.748 10.985 -7.992 1.00 54.25 C ATOM 340 O ASP A 22 3.690 12.032 -8.636 1.00 55.34 O ATOM 341 CB ASP A 22 2.754 8.880 -8.908 1.00 72.53 C ATOM 342 CG ASP A 22 2.595 8.421 -10.345 1.00 10.14 C ATOM 343 OD1 ASP A 22 2.924 9.207 -11.258 1.00 24.45 O ATOM 344 OD2 ASP A 22 2.140 7.277 -10.556 1.00 3.11 O ATOM 0 H ASP A 22 4.890 8.973 -6.889 1.00 63.43 H new ATOM 0 HA ASP A 22 4.509 9.871 -9.650 1.00 62.42 H new ATOM 0 HB2 ASP A 22 2.737 8.012 -8.249 1.00 72.53 H new ATOM 0 HB3 ASP A 22 1.905 9.506 -8.633 1.00 72.53 H new ATOM 349 N GLN A 23 3.555 10.931 -6.679 1.00 30.24 N ATOM 350 CA GLN A 23 3.257 12.127 -5.901 1.00 15.44 C ATOM 351 C GLN A 23 4.385 12.437 -4.923 1.00 24.42 C ATOM 352 O GLN A 23 4.369 13.463 -4.244 1.00 3.43 O ATOM 353 CB GLN A 23 1.941 11.952 -5.140 1.00 71.11 C ATOM 354 CG GLN A 23 1.830 10.620 -4.416 1.00 1.15 C ATOM 355 CD GLN A 23 0.460 10.399 -3.806 1.00 55.53 C ATOM 356 OE1 GLN A 23 -0.505 11.080 -4.157 1.00 31.13 O ATOM 357 NE2 GLN A 23 0.366 9.444 -2.889 1.00 1.45 N ATOM 0 H GLN A 23 3.600 10.072 -6.131 1.00 30.24 H new ATOM 0 HA GLN A 23 3.161 12.964 -6.593 1.00 15.44 H new ATOM 0 HB2 GLN A 23 1.840 12.760 -4.415 1.00 71.11 H new ATOM 0 HB3 GLN A 23 1.111 12.046 -5.840 1.00 71.11 H new ATOM 0 HG2 GLN A 23 2.047 9.812 -5.115 1.00 1.15 H new ATOM 0 HG3 GLN A 23 2.585 10.574 -3.631 1.00 1.15 H new ATOM 0 HE21 GLN A 23 1.191 8.904 -2.628 1.00 1.45 H new ATOM 0 HE22 GLN A 23 -0.532 9.250 -2.445 1.00 1.45 H new ATOM 366 N LYS A 24 5.365 11.541 -4.856 1.00 0.53 N ATOM 367 CA LYS A 24 6.503 11.718 -3.962 1.00 25.01 C ATOM 368 C LYS A 24 6.051 11.753 -2.506 1.00 4.05 C ATOM 369 O LYS A 24 5.543 12.766 -2.027 1.00 42.35 O ATOM 370 CB LYS A 24 7.253 13.007 -4.306 1.00 11.24 C ATOM 371 CG LYS A 24 8.636 13.091 -3.684 1.00 0.04 C ATOM 372 CD LYS A 24 9.524 14.075 -4.428 1.00 35.52 C ATOM 373 CE LYS A 24 10.932 14.098 -3.855 1.00 3.01 C ATOM 374 NZ LYS A 24 11.553 12.744 -3.853 1.00 41.43 N ATOM 0 H LYS A 24 5.393 10.685 -5.410 1.00 0.53 H new ATOM 0 HA LYS A 24 7.173 10.869 -4.095 1.00 25.01 H new ATOM 0 HB2 LYS A 24 7.346 13.085 -5.389 1.00 11.24 H new ATOM 0 HB3 LYS A 24 6.662 13.861 -3.974 1.00 11.24 H new ATOM 0 HG2 LYS A 24 8.549 13.395 -2.641 1.00 0.04 H new ATOM 0 HG3 LYS A 24 9.099 12.104 -3.691 1.00 0.04 H new ATOM 0 HD2 LYS A 24 9.564 13.805 -5.483 1.00 35.52 H new ATOM 0 HD3 LYS A 24 9.090 15.073 -4.371 1.00 35.52 H new ATOM 0 HE2 LYS A 24 11.550 14.780 -4.439 1.00 3.01 H new ATOM 0 HE3 LYS A 24 10.903 14.486 -2.837 1.00 3.01 H new ATOM 0 HZ1 LYS A 24 12.584 12.835 -3.751 1.00 41.43 H new ATOM 0 HZ2 LYS A 24 11.174 12.190 -3.059 1.00 41.43 H new ATOM 0 HZ3 LYS A 24 11.335 12.261 -4.748 1.00 41.43 H new ATOM 388 N GLY A 25 6.241 10.639 -1.804 1.00 45.34 N ATOM 389 CA GLY A 25 5.849 10.565 -0.409 1.00 71.03 C ATOM 390 C GLY A 25 6.685 11.467 0.477 1.00 32.11 C ATOM 391 O GLY A 25 7.703 11.042 1.023 1.00 33.51 O ATOM 0 H GLY A 25 6.659 9.787 -2.177 1.00 45.34 H new ATOM 0 HA2 GLY A 25 4.799 10.841 -0.315 1.00 71.03 H new ATOM 0 HA3 GLY A 25 5.940 9.535 -0.063 1.00 71.03 H new ATOM 395 N SER A 26 6.256 12.717 0.619 1.00 34.24 N ATOM 396 CA SER A 26 6.975 13.683 1.441 1.00 12.03 C ATOM 397 C SER A 26 6.986 13.250 2.904 1.00 11.23 C ATOM 398 O SER A 26 7.866 13.638 3.673 1.00 44.31 O ATOM 399 CB SER A 26 6.338 15.068 1.312 1.00 1.23 C ATOM 400 OG SER A 26 6.372 15.762 2.547 1.00 10.14 O ATOM 0 H SER A 26 5.414 13.084 0.175 1.00 34.24 H new ATOM 0 HA SER A 26 8.005 13.730 1.086 1.00 12.03 H new ATOM 0 HB2 SER A 26 6.865 15.645 0.552 1.00 1.23 H new ATOM 0 HB3 SER A 26 5.306 14.967 0.976 1.00 1.23 H new ATOM 0 HG SER A 26 5.961 16.645 2.438 1.00 10.14 H new ATOM 406 N THR A 27 6.000 12.443 3.284 1.00 63.45 N ATOM 407 CA THR A 27 5.894 11.957 4.654 1.00 44.05 C ATOM 408 C THR A 27 4.743 10.968 4.799 1.00 43.20 C ATOM 409 O THR A 27 4.904 9.896 5.382 1.00 75.42 O ATOM 410 CB THR A 27 5.688 13.117 5.646 1.00 25.32 C ATOM 411 OG1 THR A 27 5.328 12.602 6.933 1.00 60.01 O ATOM 412 CG2 THR A 27 4.607 14.066 5.153 1.00 72.31 C ATOM 0 H THR A 27 5.263 12.112 2.661 1.00 63.45 H new ATOM 0 HA THR A 27 6.833 11.453 4.885 1.00 44.05 H new ATOM 0 HB THR A 27 6.624 13.669 5.725 1.00 25.32 H new ATOM 0 HG1 THR A 27 5.200 13.345 7.559 1.00 60.01 H new ATOM 0 HG21 THR A 27 4.480 14.877 5.870 1.00 72.31 H new ATOM 0 HG22 THR A 27 4.898 14.479 4.187 1.00 72.31 H new ATOM 0 HG23 THR A 27 3.667 13.524 5.048 1.00 72.31 H new ATOM 420 N TYR A 28 3.584 11.335 4.265 1.00 14.24 N ATOM 421 CA TYR A 28 2.405 10.480 4.338 1.00 55.44 C ATOM 422 C TYR A 28 2.736 9.057 3.901 1.00 63.32 C ATOM 423 O TYR A 28 3.068 8.813 2.740 1.00 33.25 O ATOM 424 CB TYR A 28 1.284 11.046 3.463 1.00 3.11 C ATOM 425 CG TYR A 28 1.736 11.427 2.072 1.00 44.44 C ATOM 426 CD1 TYR A 28 2.333 12.658 1.826 1.00 23.23 C ATOM 427 CD2 TYR A 28 1.567 10.557 1.002 1.00 23.51 C ATOM 428 CE1 TYR A 28 2.747 13.010 0.556 1.00 0.44 C ATOM 429 CE2 TYR A 28 1.979 10.900 -0.271 1.00 3.20 C ATOM 430 CZ TYR A 28 2.568 12.128 -0.489 1.00 1.32 C ATOM 431 OH TYR A 28 2.980 12.475 -1.755 1.00 42.41 O ATOM 0 H TYR A 28 3.435 12.218 3.777 1.00 14.24 H new ATOM 0 HA TYR A 28 2.070 10.454 5.375 1.00 55.44 H new ATOM 0 HB2 TYR A 28 0.486 10.308 3.387 1.00 3.11 H new ATOM 0 HB3 TYR A 28 0.861 11.924 3.952 1.00 3.11 H new ATOM 0 HD1 TYR A 28 2.476 13.351 2.642 1.00 23.23 H new ATOM 0 HD2 TYR A 28 1.105 9.595 1.169 1.00 23.51 H new ATOM 0 HE1 TYR A 28 3.208 13.971 0.382 1.00 0.44 H new ATOM 0 HE2 TYR A 28 1.841 10.211 -1.091 1.00 3.20 H new ATOM 0 HH TYR A 28 3.807 12.998 -1.698 1.00 42.41 H new ATOM 441 N ARG A 29 2.644 8.120 4.839 1.00 13.22 N ATOM 442 CA ARG A 29 2.934 6.720 4.553 1.00 41.51 C ATOM 443 C ARG A 29 1.834 6.101 3.696 1.00 12.21 C ATOM 444 O ARG A 29 0.650 6.197 4.022 1.00 11.41 O ATOM 445 CB ARG A 29 3.086 5.932 5.855 1.00 13.22 C ATOM 446 CG ARG A 29 1.797 5.820 6.652 1.00 35.45 C ATOM 447 CD ARG A 29 2.018 6.154 8.119 1.00 32.55 C ATOM 448 NE ARG A 29 0.788 6.593 8.772 1.00 14.04 N ATOM 449 CZ ARG A 29 -0.140 5.759 9.229 1.00 54.33 C ATOM 450 NH1 ARG A 29 0.022 4.449 9.104 1.00 14.34 N ATOM 451 NH2 ARG A 29 -1.233 6.236 9.811 1.00 32.35 N ATOM 0 H ARG A 29 2.371 8.305 5.804 1.00 13.22 H new ATOM 0 HA ARG A 29 3.871 6.675 3.998 1.00 41.51 H new ATOM 0 HB2 ARG A 29 3.449 4.930 5.624 1.00 13.22 H new ATOM 0 HB3 ARG A 29 3.845 6.411 6.473 1.00 13.22 H new ATOM 0 HG2 ARG A 29 1.049 6.493 6.233 1.00 35.45 H new ATOM 0 HG3 ARG A 29 1.400 4.809 6.564 1.00 35.45 H new ATOM 0 HD2 ARG A 29 2.409 5.277 8.635 1.00 32.55 H new ATOM 0 HD3 ARG A 29 2.772 6.937 8.203 1.00 32.55 H new ATOM 0 HE ARG A 29 0.633 7.595 8.883 1.00 14.04 H new ATOM 0 HH11 ARG A 29 0.861 4.079 8.656 1.00 14.34 H new ATOM 0 HH12 ARG A 29 -0.692 3.811 9.456 1.00 14.34 H new ATOM 0 HH21 ARG A 29 -1.361 7.243 9.908 1.00 32.35 H new ATOM 0 HH22 ARG A 29 -1.945 5.595 10.162 1.00 32.35 H new ATOM 465 N LEU A 30 2.232 5.466 2.599 1.00 1.23 N ATOM 466 CA LEU A 30 1.280 4.831 1.695 1.00 42.14 C ATOM 467 C LEU A 30 0.479 3.753 2.417 1.00 61.54 C ATOM 468 O LEU A 30 0.553 3.623 3.639 1.00 54.00 O ATOM 469 CB LEU A 30 2.012 4.223 0.497 1.00 24.11 C ATOM 470 CG LEU A 30 1.573 4.719 -0.881 1.00 2.11 C ATOM 471 CD1 LEU A 30 2.135 6.106 -1.153 1.00 15.13 C ATOM 472 CD2 LEU A 30 2.011 3.743 -1.964 1.00 15.25 C ATOM 0 H LEU A 30 3.207 5.377 2.314 1.00 1.23 H new ATOM 0 HA LEU A 30 0.588 5.595 1.341 1.00 42.14 H new ATOM 0 HB2 LEU A 30 3.078 4.421 0.609 1.00 24.11 H new ATOM 0 HB3 LEU A 30 1.884 3.141 0.529 1.00 24.11 H new ATOM 0 HG LEU A 30 0.485 4.781 -0.894 1.00 2.11 H new ATOM 0 HD11 LEU A 30 1.812 6.443 -2.138 1.00 15.13 H new ATOM 0 HD12 LEU A 30 1.772 6.801 -0.395 1.00 15.13 H new ATOM 0 HD13 LEU A 30 3.224 6.070 -1.121 1.00 15.13 H new ATOM 0 HD21 LEU A 30 1.690 4.112 -2.938 1.00 15.25 H new ATOM 0 HD22 LEU A 30 3.097 3.649 -1.951 1.00 15.25 H new ATOM 0 HD23 LEU A 30 1.560 2.768 -1.779 1.00 15.25 H new ATOM 484 N CYS A 31 -0.285 2.979 1.652 1.00 25.35 N ATOM 485 CA CYS A 31 -1.098 1.909 2.218 1.00 54.52 C ATOM 486 C CYS A 31 -1.556 0.941 1.131 1.00 52.43 C ATOM 487 O CYS A 31 -1.881 1.351 0.016 1.00 61.13 O ATOM 488 CB CYS A 31 -2.314 2.493 2.941 1.00 42.20 C ATOM 489 SG CYS A 31 -2.139 2.562 4.753 1.00 63.01 S ATOM 0 H CYS A 31 -0.358 3.073 0.639 1.00 25.35 H new ATOM 0 HA CYS A 31 -0.486 1.361 2.934 1.00 54.52 H new ATOM 0 HB2 CYS A 31 -2.498 3.500 2.566 1.00 42.20 H new ATOM 0 HB3 CYS A 31 -3.192 1.896 2.694 1.00 42.20 H new ATOM 494 N CYS A 32 -1.580 -0.345 1.463 1.00 3.13 N ATOM 495 CA CYS A 32 -1.997 -1.372 0.517 1.00 30.41 C ATOM 496 C CYS A 32 -3.329 -1.988 0.935 1.00 32.23 C ATOM 497 O CYS A 32 -3.591 -2.179 2.123 1.00 10.31 O ATOM 498 CB CYS A 32 -0.929 -2.463 0.413 1.00 71.04 C ATOM 499 SG CYS A 32 -1.400 -3.865 -0.651 1.00 43.13 S ATOM 0 H CYS A 32 -1.315 -0.701 2.381 1.00 3.13 H new ATOM 0 HA CYS A 32 -2.124 -0.902 -0.458 1.00 30.41 H new ATOM 0 HB2 CYS A 32 -0.010 -2.021 0.028 1.00 71.04 H new ATOM 0 HB3 CYS A 32 -0.709 -2.837 1.413 1.00 71.04 H new