USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=6 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 Single : A 1 VAL N :NH3+ -175:sc= -0.404 (180deg=-0.407) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc=-0.000483 X(o=-0.00048,f=-0.15) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 162:sc= 0.0407 (180deg=0.00667) USER MOD Single : A 14 ASN :FLIP amide:sc= 0.103 F(o=-2.8!,f=0.1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00738 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 26 SER OG : rot -92:sc= 0.0964 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -1.269 2.370 -3.296 1.00 63.24 N ATOM 2 CA VAL A 1 0.081 1.821 -3.343 1.00 21.44 C ATOM 3 C VAL A 1 0.053 0.298 -3.416 1.00 53.14 C ATOM 4 O VAL A 1 0.978 -0.327 -3.937 1.00 52.44 O ATOM 5 CB VAL A 1 0.904 2.249 -2.113 1.00 34.22 C ATOM 6 CG1 VAL A 1 0.309 1.661 -0.842 1.00 3.22 C ATOM 7 CG2 VAL A 1 2.358 1.832 -2.273 1.00 73.05 C ATOM 0 H1 VAL A 1 -1.223 3.408 -3.332 1.00 63.24 H new ATOM 0 H2 VAL A 1 -1.815 2.019 -4.109 1.00 63.24 H new ATOM 0 H3 VAL A 1 -1.733 2.075 -2.413 1.00 63.24 H new ATOM 0 HA VAL A 1 0.552 2.217 -4.243 1.00 21.44 H new ATOM 0 HB VAL A 1 0.868 3.336 -2.034 1.00 34.22 H new ATOM 0 HG11 VAL A 1 0.903 1.974 0.017 1.00 3.22 H new ATOM 0 HG12 VAL A 1 -0.715 2.014 -0.722 1.00 3.22 H new ATOM 0 HG13 VAL A 1 0.312 0.573 -0.908 1.00 3.22 H new ATOM 0 HG21 VAL A 1 2.924 2.142 -1.395 1.00 73.05 H new ATOM 0 HG22 VAL A 1 2.416 0.749 -2.378 1.00 73.05 H new ATOM 0 HG23 VAL A 1 2.777 2.306 -3.161 1.00 73.05 H new ATOM 17 N LEU A 2 -1.015 -0.294 -2.892 1.00 64.14 N ATOM 18 CA LEU A 2 -1.165 -1.745 -2.899 1.00 61.20 C ATOM 19 C LEU A 2 -1.296 -2.273 -4.324 1.00 45.43 C ATOM 20 O LEU A 2 -0.519 -3.126 -4.754 1.00 15.43 O ATOM 21 CB LEU A 2 -2.388 -2.155 -2.077 1.00 55.34 C ATOM 22 CG LEU A 2 -2.368 -3.572 -1.504 1.00 74.24 C ATOM 23 CD1 LEU A 2 -2.384 -4.601 -2.624 1.00 54.14 C ATOM 24 CD2 LEU A 2 -1.151 -3.770 -0.613 1.00 61.03 C ATOM 0 H LEU A 2 -1.789 0.208 -2.457 1.00 64.14 H new ATOM 0 HA LEU A 2 -0.271 -2.180 -2.451 1.00 61.20 H new ATOM 0 HB2 LEU A 2 -2.498 -1.452 -1.251 1.00 55.34 H new ATOM 0 HB3 LEU A 2 -3.274 -2.051 -2.704 1.00 55.34 H new ATOM 0 HG LEU A 2 -3.263 -3.711 -0.898 1.00 74.24 H new ATOM 0 HD11 LEU A 2 -2.369 -5.604 -2.197 1.00 54.14 H new ATOM 0 HD12 LEU A 2 -3.287 -4.474 -3.222 1.00 54.14 H new ATOM 0 HD13 LEU A 2 -1.507 -4.463 -3.257 1.00 54.14 H new ATOM 0 HD21 LEU A 2 -1.153 -4.784 -0.214 1.00 61.03 H new ATOM 0 HD22 LEU A 2 -0.244 -3.611 -1.196 1.00 61.03 H new ATOM 0 HD23 LEU A 2 -1.183 -3.056 0.210 1.00 61.03 H new ATOM 36 N GLU A 3 -2.281 -1.757 -5.053 1.00 21.23 N ATOM 37 CA GLU A 3 -2.511 -2.176 -6.430 1.00 54.03 C ATOM 38 C GLU A 3 -1.247 -2.009 -7.268 1.00 51.14 C ATOM 39 O GLU A 3 -1.047 -2.714 -8.258 1.00 45.50 O ATOM 40 CB GLU A 3 -3.656 -1.369 -7.047 1.00 62.34 C ATOM 41 CG GLU A 3 -3.258 0.040 -7.453 1.00 65.20 C ATOM 42 CD GLU A 3 -2.800 0.878 -6.276 1.00 5.44 C ATOM 43 OE1 GLU A 3 -3.478 0.849 -5.228 1.00 12.33 O ATOM 44 OE2 GLU A 3 -1.763 1.564 -6.402 1.00 33.41 O ATOM 0 H GLU A 3 -2.932 -1.049 -4.713 1.00 21.23 H new ATOM 0 HA GLU A 3 -2.783 -3.231 -6.421 1.00 54.03 H new ATOM 0 HB2 GLU A 3 -4.031 -1.898 -7.923 1.00 62.34 H new ATOM 0 HB3 GLU A 3 -4.477 -1.314 -6.332 1.00 62.34 H new ATOM 0 HG2 GLU A 3 -2.458 -0.011 -8.191 1.00 65.20 H new ATOM 0 HG3 GLU A 3 -4.105 0.529 -7.934 1.00 65.20 H new ATOM 51 N LYS A 4 -0.397 -1.071 -6.865 1.00 40.34 N ATOM 52 CA LYS A 4 0.849 -0.810 -7.577 1.00 14.31 C ATOM 53 C LYS A 4 1.837 -1.955 -7.381 1.00 43.44 C ATOM 54 O LYS A 4 2.705 -2.188 -8.223 1.00 20.02 O ATOM 55 CB LYS A 4 1.470 0.503 -7.094 1.00 62.13 C ATOM 56 CG LYS A 4 2.642 0.968 -7.941 1.00 3.42 C ATOM 57 CD LYS A 4 2.179 1.534 -9.273 1.00 35.04 C ATOM 58 CE LYS A 4 1.920 3.030 -9.183 1.00 12.10 C ATOM 59 NZ LYS A 4 1.593 3.617 -10.512 1.00 1.10 N ATOM 0 H LYS A 4 -0.548 -0.478 -6.049 1.00 40.34 H new ATOM 0 HA LYS A 4 0.622 -0.728 -8.640 1.00 14.31 H new ATOM 0 HB2 LYS A 4 0.704 1.278 -7.091 1.00 62.13 H new ATOM 0 HB3 LYS A 4 1.803 0.380 -6.063 1.00 62.13 H new ATOM 0 HG2 LYS A 4 3.205 1.727 -7.398 1.00 3.42 H new ATOM 0 HG3 LYS A 4 3.320 0.132 -8.116 1.00 3.42 H new ATOM 0 HD2 LYS A 4 2.934 1.340 -10.034 1.00 35.04 H new ATOM 0 HD3 LYS A 4 1.269 1.024 -9.589 1.00 35.04 H new ATOM 0 HE2 LYS A 4 1.098 3.215 -8.492 1.00 12.10 H new ATOM 0 HE3 LYS A 4 2.799 3.527 -8.773 1.00 12.10 H new ATOM 0 HZ1 LYS A 4 1.423 4.638 -10.408 1.00 1.10 H new ATOM 0 HZ2 LYS A 4 2.388 3.463 -11.165 1.00 1.10 H new ATOM 0 HZ3 LYS A 4 0.739 3.161 -10.892 1.00 1.10 H new ATOM 73 N TRP A 5 1.699 -2.666 -6.268 1.00 41.52 N ATOM 74 CA TRP A 5 2.580 -3.788 -5.964 1.00 11.51 C ATOM 75 C TRP A 5 2.155 -5.036 -6.728 1.00 71.35 C ATOM 76 O TRP A 5 2.995 -5.808 -7.192 1.00 3.43 O ATOM 77 CB TRP A 5 2.579 -4.070 -4.461 1.00 21.04 C ATOM 78 CG TRP A 5 3.087 -2.923 -3.640 1.00 61.14 C ATOM 79 CD1 TRP A 5 2.489 -2.372 -2.543 1.00 40.45 C ATOM 80 CD2 TRP A 5 4.296 -2.187 -3.853 1.00 42.54 C ATOM 81 NE1 TRP A 5 3.254 -1.336 -2.062 1.00 35.52 N ATOM 82 CE2 TRP A 5 4.368 -1.203 -2.847 1.00 71.32 C ATOM 83 CE3 TRP A 5 5.326 -2.263 -4.795 1.00 24.15 C ATOM 84 CZ2 TRP A 5 5.428 -0.305 -2.759 1.00 11.12 C ATOM 85 CZ3 TRP A 5 6.377 -1.371 -4.706 1.00 5.44 C ATOM 86 CH2 TRP A 5 6.422 -0.403 -3.693 1.00 45.45 C ATOM 0 H TRP A 5 0.986 -2.486 -5.561 1.00 41.52 H new ATOM 0 HA TRP A 5 3.590 -3.520 -6.276 1.00 11.51 H new ATOM 0 HB2 TRP A 5 1.564 -4.312 -4.145 1.00 21.04 H new ATOM 0 HB3 TRP A 5 3.193 -4.949 -4.263 1.00 21.04 H new ATOM 0 HD1 TRP A 5 1.553 -2.701 -2.116 1.00 40.45 H new ATOM 0 HE1 TRP A 5 3.028 -0.760 -1.251 1.00 35.52 H new ATOM 0 HE3 TRP A 5 5.301 -3.006 -5.578 1.00 24.15 H new ATOM 0 HZ2 TRP A 5 5.464 0.443 -1.981 1.00 11.12 H new ATOM 0 HZ3 TRP A 5 7.178 -1.420 -5.429 1.00 5.44 H new ATOM 0 HH2 TRP A 5 7.258 0.279 -3.649 1.00 45.45 H new ATOM 97 N ARG A 6 0.846 -5.229 -6.857 1.00 64.42 N ATOM 98 CA ARG A 6 0.311 -6.386 -7.565 1.00 52.24 C ATOM 99 C ARG A 6 0.568 -6.272 -9.065 1.00 62.11 C ATOM 100 O ARG A 6 0.560 -7.271 -9.784 1.00 2.44 O ATOM 101 CB ARG A 6 -1.190 -6.521 -7.304 1.00 14.55 C ATOM 102 CG ARG A 6 -1.695 -7.952 -7.377 1.00 33.44 C ATOM 103 CD ARG A 6 -3.145 -8.055 -6.930 1.00 73.33 C ATOM 104 NE ARG A 6 -3.294 -7.830 -5.495 1.00 4.40 N ATOM 105 CZ ARG A 6 -4.404 -8.103 -4.819 1.00 1.21 C ATOM 106 NH1 ARG A 6 -5.457 -8.610 -5.445 1.00 12.43 N ATOM 107 NH2 ARG A 6 -4.462 -7.870 -3.514 1.00 2.30 N ATOM 0 H ARG A 6 0.137 -4.600 -6.481 1.00 64.42 H new ATOM 0 HA ARG A 6 0.820 -7.275 -7.193 1.00 52.24 H new ATOM 0 HB2 ARG A 6 -1.417 -6.115 -6.318 1.00 14.55 H new ATOM 0 HB3 ARG A 6 -1.732 -5.916 -8.031 1.00 14.55 H new ATOM 0 HG2 ARG A 6 -1.601 -8.320 -8.399 1.00 33.44 H new ATOM 0 HG3 ARG A 6 -1.073 -8.591 -6.749 1.00 33.44 H new ATOM 0 HD2 ARG A 6 -3.745 -7.326 -7.475 1.00 73.33 H new ATOM 0 HD3 ARG A 6 -3.533 -9.041 -7.184 1.00 73.33 H new ATOM 0 HE ARG A 6 -2.502 -7.442 -4.983 1.00 4.40 H new ATOM 0 HH11 ARG A 6 -5.416 -8.791 -6.448 1.00 12.43 H new ATOM 0 HH12 ARG A 6 -6.308 -8.819 -4.924 1.00 12.43 H new ATOM 0 HH21 ARG A 6 -3.653 -7.481 -3.029 1.00 2.30 H new ATOM 0 HH22 ARG A 6 -5.315 -8.080 -2.996 1.00 2.30 H new ATOM 121 N ASN A 7 0.796 -5.048 -9.530 1.00 53.10 N ATOM 122 CA ASN A 7 1.054 -4.803 -10.944 1.00 65.33 C ATOM 123 C ASN A 7 2.551 -4.661 -11.207 1.00 14.20 C ATOM 124 O ASN A 7 3.016 -4.852 -12.332 1.00 13.54 O ATOM 125 CB ASN A 7 0.322 -3.543 -11.408 1.00 14.33 C ATOM 126 CG ASN A 7 -1.073 -3.841 -11.923 1.00 71.20 C ATOM 127 OD1 ASN A 7 -1.255 -4.684 -12.801 1.00 60.44 O ATOM 128 ND2 ASN A 7 -2.066 -3.148 -11.377 1.00 71.54 N ATOM 0 H ASN A 7 0.807 -4.210 -8.948 1.00 53.10 H new ATOM 0 HA ASN A 7 0.683 -5.658 -11.508 1.00 65.33 H new ATOM 0 HB2 ASN A 7 0.257 -2.838 -10.579 1.00 14.33 H new ATOM 0 HB3 ASN A 7 0.901 -3.059 -12.194 1.00 14.33 H new ATOM 0 HD21 ASN A 7 -3.026 -3.305 -11.683 1.00 71.54 H new ATOM 0 HD22 ASN A 7 -1.868 -2.459 -10.652 1.00 71.54 H new ATOM 135 N LEU A 8 3.300 -4.325 -10.162 1.00 74.15 N ATOM 136 CA LEU A 8 4.744 -4.157 -10.279 1.00 70.50 C ATOM 137 C LEU A 8 5.389 -5.399 -10.887 1.00 30.03 C ATOM 138 O LEU A 8 5.946 -5.347 -11.984 1.00 21.41 O ATOM 139 CB LEU A 8 5.356 -3.870 -8.907 1.00 64.40 C ATOM 140 CG LEU A 8 6.252 -2.634 -8.817 1.00 32.21 C ATOM 141 CD1 LEU A 8 7.257 -2.619 -9.958 1.00 53.22 C ATOM 142 CD2 LEU A 8 5.412 -1.365 -8.826 1.00 73.43 C ATOM 0 H LEU A 8 2.931 -4.164 -9.225 1.00 74.15 H new ATOM 0 HA LEU A 8 4.935 -3.311 -10.939 1.00 70.50 H new ATOM 0 HB2 LEU A 8 4.546 -3.760 -8.186 1.00 64.40 H new ATOM 0 HB3 LEU A 8 5.939 -4.739 -8.602 1.00 64.40 H new ATOM 0 HG LEU A 8 6.802 -2.675 -7.877 1.00 32.21 H new ATOM 0 HD11 LEU A 8 7.886 -1.732 -9.877 1.00 53.22 H new ATOM 0 HD12 LEU A 8 7.880 -3.512 -9.906 1.00 53.22 H new ATOM 0 HD13 LEU A 8 6.726 -2.602 -10.910 1.00 53.22 H new ATOM 0 HD21 LEU A 8 6.066 -0.495 -8.761 1.00 73.43 H new ATOM 0 HD22 LEU A 8 4.835 -1.317 -9.749 1.00 73.43 H new ATOM 0 HD23 LEU A 8 4.733 -1.372 -7.974 1.00 73.43 H new ATOM 154 N CYS A 9 5.308 -6.513 -10.168 1.00 72.21 N ATOM 155 CA CYS A 9 5.882 -7.769 -10.637 1.00 65.11 C ATOM 156 C CYS A 9 5.311 -8.154 -11.998 1.00 10.11 C ATOM 157 O CYS A 9 5.944 -8.876 -12.767 1.00 30.23 O ATOM 158 CB CYS A 9 5.617 -8.885 -9.625 1.00 42.22 C ATOM 159 SG CYS A 9 6.431 -8.642 -8.029 1.00 20.21 S ATOM 0 H CYS A 9 4.851 -6.572 -9.258 1.00 72.21 H new ATOM 0 HA CYS A 9 6.958 -7.631 -10.741 1.00 65.11 H new ATOM 0 HB2 CYS A 9 4.542 -8.967 -9.464 1.00 42.22 H new ATOM 0 HB3 CYS A 9 5.949 -9.832 -10.050 1.00 42.22 H new ATOM 0 HG CYS A 9 6.145 -9.635 -7.241 1.00 20.21 H new ATOM 165 N GLY A 10 4.108 -7.667 -12.288 1.00 42.03 N ATOM 166 CA GLY A 10 3.471 -7.972 -13.556 1.00 35.04 C ATOM 167 C GLY A 10 4.203 -7.363 -14.735 1.00 23.43 C ATOM 168 O GLY A 10 3.938 -7.709 -15.886 1.00 34.30 O ATOM 0 H GLY A 10 3.564 -7.067 -11.668 1.00 42.03 H new ATOM 0 HA2 GLY A 10 3.421 -9.053 -13.683 1.00 35.04 H new ATOM 0 HA3 GLY A 10 2.445 -7.605 -13.541 1.00 35.04 H new ATOM 172 N VAL A 11 5.128 -6.452 -14.449 1.00 21.44 N ATOM 173 CA VAL A 11 5.901 -5.793 -15.494 1.00 62.33 C ATOM 174 C VAL A 11 7.392 -6.068 -15.332 1.00 11.05 C ATOM 175 O VAL A 11 8.117 -6.224 -16.314 1.00 75.25 O ATOM 176 CB VAL A 11 5.667 -4.271 -15.490 1.00 45.12 C ATOM 177 CG1 VAL A 11 6.523 -3.596 -16.552 1.00 74.30 C ATOM 178 CG2 VAL A 11 4.194 -3.958 -15.702 1.00 41.14 C ATOM 0 H VAL A 11 5.360 -6.154 -13.502 1.00 21.44 H new ATOM 0 HA VAL A 11 5.561 -6.203 -16.445 1.00 62.33 H new ATOM 0 HB VAL A 11 5.962 -3.878 -14.517 1.00 45.12 H new ATOM 0 HG11 VAL A 11 6.344 -2.521 -16.534 1.00 74.30 H new ATOM 0 HG12 VAL A 11 7.576 -3.792 -16.349 1.00 74.30 H new ATOM 0 HG13 VAL A 11 6.263 -3.991 -17.534 1.00 74.30 H new ATOM 0 HG21 VAL A 11 4.047 -2.878 -15.696 1.00 41.14 H new ATOM 0 HG22 VAL A 11 3.870 -4.363 -16.661 1.00 41.14 H new ATOM 0 HG23 VAL A 11 3.607 -4.408 -14.901 1.00 41.14 H new ATOM 188 N VAL A 12 7.844 -6.126 -14.083 1.00 25.30 N ATOM 189 CA VAL A 12 9.249 -6.384 -13.790 1.00 64.03 C ATOM 190 C VAL A 12 9.737 -7.642 -14.500 1.00 52.14 C ATOM 191 O VAL A 12 10.917 -7.765 -14.829 1.00 52.05 O ATOM 192 CB VAL A 12 9.488 -6.537 -12.276 1.00 63.04 C ATOM 193 CG1 VAL A 12 10.953 -6.836 -11.994 1.00 51.23 C ATOM 194 CG2 VAL A 12 9.039 -5.286 -11.537 1.00 50.34 C ATOM 0 H VAL A 12 7.258 -5.998 -13.258 1.00 25.30 H new ATOM 0 HA VAL A 12 9.811 -5.524 -14.154 1.00 64.03 H new ATOM 0 HB VAL A 12 8.895 -7.377 -11.915 1.00 63.04 H new ATOM 0 HG11 VAL A 12 11.103 -6.941 -10.919 1.00 51.23 H new ATOM 0 HG12 VAL A 12 11.238 -7.763 -12.492 1.00 51.23 H new ATOM 0 HG13 VAL A 12 11.570 -6.019 -12.368 1.00 51.23 H new ATOM 0 HG21 VAL A 12 9.215 -5.412 -10.469 1.00 50.34 H new ATOM 0 HG22 VAL A 12 9.604 -4.427 -11.899 1.00 50.34 H new ATOM 0 HG23 VAL A 12 7.976 -5.122 -11.713 1.00 50.34 H new ATOM 204 N LYS A 13 8.821 -8.575 -14.735 1.00 35.13 N ATOM 205 CA LYS A 13 9.155 -9.825 -15.408 1.00 10.51 C ATOM 206 C LYS A 13 8.008 -10.285 -16.302 1.00 41.30 C ATOM 207 O LYS A 13 7.292 -11.229 -15.972 1.00 61.11 O ATOM 208 CB LYS A 13 9.481 -10.910 -14.380 1.00 23.12 C ATOM 209 CG LYS A 13 10.938 -10.923 -13.951 1.00 23.50 C ATOM 210 CD LYS A 13 11.826 -11.556 -15.010 1.00 35.41 C ATOM 211 CE LYS A 13 13.267 -11.090 -14.880 1.00 44.14 C ATOM 212 NZ LYS A 13 13.483 -9.767 -15.529 1.00 14.33 N ATOM 0 H LYS A 13 7.840 -8.489 -14.469 1.00 35.13 H new ATOM 0 HA LYS A 13 10.031 -9.650 -16.032 1.00 10.51 H new ATOM 0 HB2 LYS A 13 8.853 -10.766 -13.501 1.00 23.12 H new ATOM 0 HB3 LYS A 13 9.225 -11.884 -14.798 1.00 23.12 H new ATOM 0 HG2 LYS A 13 11.271 -9.903 -13.758 1.00 23.50 H new ATOM 0 HG3 LYS A 13 11.038 -11.473 -13.015 1.00 23.50 H new ATOM 0 HD2 LYS A 13 11.784 -12.641 -14.920 1.00 35.41 H new ATOM 0 HD3 LYS A 13 11.449 -11.303 -16.001 1.00 35.41 H new ATOM 0 HE2 LYS A 13 13.534 -11.025 -13.825 1.00 44.14 H new ATOM 0 HE3 LYS A 13 13.930 -11.828 -15.331 1.00 44.14 H new ATOM 0 HZ1 LYS A 13 14.363 -9.344 -15.171 1.00 14.33 H new ATOM 0 HZ2 LYS A 13 13.553 -9.893 -16.559 1.00 14.33 H new ATOM 0 HZ3 LYS A 13 12.683 -9.139 -15.311 1.00 14.33 H new ATOM 226 N ASN A 14 7.841 -9.612 -17.436 1.00 11.42 N ATOM 227 CA ASN A 14 6.781 -9.953 -18.378 1.00 43.41 C ATOM 228 C ASN A 14 7.228 -9.697 -19.815 1.00 33.15 C ATOM 229 O ASN A 14 6.714 -8.815 -20.503 1.00 75.40 O ATOM 230 CB ASN A 14 5.519 -9.144 -18.073 1.00 1.32 C ATOM 231 CG ASN A 14 4.284 -9.731 -18.728 1.00 53.41 C ATOM 232 OD1 ASN A 14 4.086 -9.419 -20.004 1.00 64.45 O flip ATOM 233 ND2 ASN A 14 3.516 -10.455 -18.094 1.00 24.12 N flip ATOM 0 H ASN A 14 8.426 -8.828 -17.725 1.00 11.42 H new ATOM 0 HA ASN A 14 6.559 -11.014 -18.268 1.00 43.41 H new ATOM 0 HB2 ASN A 14 5.370 -9.102 -16.994 1.00 1.32 H new ATOM 0 HB3 ASN A 14 5.656 -8.119 -18.416 1.00 1.32 H new ATOM 0 HD21 ASN A 14 3.708 -10.668 -17.115 1.00 24.12 H new ATOM 0 HD22 ASN A 14 2.688 -10.841 -18.548 1.00 24.12 H new ATOM 240 N PRO A 15 8.207 -10.487 -20.279 1.00 5.31 N ATOM 241 CA PRO A 15 8.744 -10.366 -21.638 1.00 21.22 C ATOM 242 C PRO A 15 7.745 -10.817 -22.698 1.00 12.23 C ATOM 243 O PRO A 15 7.940 -10.581 -23.890 1.00 61.43 O ATOM 244 CB PRO A 15 9.962 -11.294 -21.622 1.00 15.21 C ATOM 245 CG PRO A 15 9.664 -12.292 -20.556 1.00 53.55 C ATOM 246 CD PRO A 15 8.867 -11.558 -19.513 1.00 75.25 C ATOM 0 HA PRO A 15 8.981 -9.333 -21.892 1.00 21.22 H new ATOM 0 HB2 PRO A 15 10.104 -11.778 -22.588 1.00 15.21 H new ATOM 0 HB3 PRO A 15 10.877 -10.743 -21.404 1.00 15.21 H new ATOM 0 HG2 PRO A 15 9.100 -13.134 -20.957 1.00 53.55 H new ATOM 0 HG3 PRO A 15 10.583 -12.696 -20.132 1.00 53.55 H new ATOM 0 HD2 PRO A 15 8.141 -12.211 -19.028 1.00 75.25 H new ATOM 0 HD3 PRO A 15 9.507 -11.155 -18.728 1.00 75.25 H new ATOM 254 N LYS A 16 6.673 -11.466 -22.256 1.00 30.03 N ATOM 255 CA LYS A 16 5.641 -11.949 -23.166 1.00 10.24 C ATOM 256 C LYS A 16 4.881 -10.785 -23.793 1.00 41.44 C ATOM 257 O LYS A 16 4.592 -10.793 -24.990 1.00 44.21 O ATOM 258 CB LYS A 16 4.667 -12.867 -22.424 1.00 12.21 C ATOM 259 CG LYS A 16 4.009 -12.212 -21.222 1.00 4.54 C ATOM 260 CD LYS A 16 3.156 -13.200 -20.445 1.00 22.22 C ATOM 261 CE LYS A 16 1.789 -13.381 -21.086 1.00 61.34 C ATOM 262 NZ LYS A 16 0.810 -12.371 -20.599 1.00 54.22 N ATOM 0 H LYS A 16 6.496 -11.670 -21.272 1.00 30.03 H new ATOM 0 HA LYS A 16 6.128 -12.513 -23.962 1.00 10.24 H new ATOM 0 HB2 LYS A 16 3.893 -13.197 -23.117 1.00 12.21 H new ATOM 0 HB3 LYS A 16 5.201 -13.758 -22.095 1.00 12.21 H new ATOM 0 HG2 LYS A 16 4.776 -11.798 -20.567 1.00 4.54 H new ATOM 0 HG3 LYS A 16 3.390 -11.379 -21.554 1.00 4.54 H new ATOM 0 HD2 LYS A 16 3.666 -14.162 -20.395 1.00 22.22 H new ATOM 0 HD3 LYS A 16 3.035 -12.850 -19.420 1.00 22.22 H new ATOM 0 HE2 LYS A 16 1.883 -13.303 -22.169 1.00 61.34 H new ATOM 0 HE3 LYS A 16 1.416 -14.382 -20.869 1.00 61.34 H new ATOM 0 HZ1 LYS A 16 -0.109 -12.528 -21.060 1.00 54.22 H new ATOM 0 HZ2 LYS A 16 0.701 -12.462 -19.569 1.00 54.22 H new ATOM 0 HZ3 LYS A 16 1.153 -11.416 -20.828 1.00 54.22 H new ATOM 276 N ARG A 17 4.561 -9.785 -22.979 1.00 4.54 N ATOM 277 CA ARG A 17 3.835 -8.613 -23.455 1.00 25.33 C ATOM 278 C ARG A 17 4.752 -7.395 -23.521 1.00 21.25 C ATOM 279 O ARG A 17 4.488 -6.446 -24.259 1.00 71.43 O ATOM 280 CB ARG A 17 2.644 -8.319 -22.542 1.00 32.44 C ATOM 281 CG ARG A 17 1.569 -7.468 -23.198 1.00 30.32 C ATOM 282 CD ARG A 17 0.633 -8.312 -24.050 1.00 5.43 C ATOM 283 NE ARG A 17 1.068 -8.373 -25.443 1.00 32.03 N ATOM 284 CZ ARG A 17 0.428 -9.060 -26.382 1.00 71.14 C ATOM 285 NH1 ARG A 17 -0.669 -9.740 -26.080 1.00 33.22 N ATOM 286 NH2 ARG A 17 0.885 -9.067 -27.628 1.00 61.31 N ATOM 0 H ARG A 17 4.793 -9.762 -21.986 1.00 4.54 H new ATOM 0 HA ARG A 17 3.470 -8.826 -24.460 1.00 25.33 H new ATOM 0 HB2 ARG A 17 2.203 -9.262 -22.220 1.00 32.44 H new ATOM 0 HB3 ARG A 17 3.001 -7.811 -21.646 1.00 32.44 H new ATOM 0 HG2 ARG A 17 0.995 -6.949 -22.430 1.00 30.32 H new ATOM 0 HG3 ARG A 17 2.037 -6.703 -23.818 1.00 30.32 H new ATOM 0 HD2 ARG A 17 0.582 -9.321 -23.642 1.00 5.43 H new ATOM 0 HD3 ARG A 17 -0.374 -7.897 -24.002 1.00 5.43 H new ATOM 0 HE ARG A 17 1.909 -7.860 -25.709 1.00 32.03 H new ATOM 0 HH11 ARG A 17 -1.024 -9.737 -25.124 1.00 33.22 H new ATOM 0 HH12 ARG A 17 -1.158 -10.267 -26.804 1.00 33.22 H new ATOM 0 HH21 ARG A 17 1.728 -8.544 -27.865 1.00 61.31 H new ATOM 0 HH22 ARG A 17 0.393 -9.595 -28.349 1.00 61.31 H new ATOM 300 N ARG A 18 5.829 -7.429 -22.743 1.00 3.01 N ATOM 301 CA ARG A 18 6.784 -6.327 -22.712 1.00 32.44 C ATOM 302 C ARG A 18 8.171 -6.797 -23.141 1.00 75.35 C ATOM 303 O ARG A 18 8.357 -7.956 -23.515 1.00 10.34 O ATOM 304 CB ARG A 18 6.851 -5.722 -21.308 1.00 60.41 C ATOM 305 CG ARG A 18 5.730 -4.738 -21.015 1.00 24.32 C ATOM 306 CD ARG A 18 5.892 -4.103 -19.643 1.00 11.13 C ATOM 307 NE ARG A 18 7.146 -3.363 -19.526 1.00 54.45 N ATOM 308 CZ ARG A 18 7.385 -2.219 -20.158 1.00 13.30 C ATOM 309 NH1 ARG A 18 6.460 -1.687 -20.946 1.00 4.43 N ATOM 310 NH2 ARG A 18 8.550 -1.604 -20.002 1.00 23.34 N ATOM 0 H ARG A 18 6.062 -8.207 -22.126 1.00 3.01 H new ATOM 0 HA ARG A 18 6.444 -5.565 -23.413 1.00 32.44 H new ATOM 0 HB2 ARG A 18 6.818 -6.526 -20.573 1.00 60.41 H new ATOM 0 HB3 ARG A 18 7.809 -5.216 -21.185 1.00 60.41 H new ATOM 0 HG2 ARG A 18 5.718 -3.960 -21.778 1.00 24.32 H new ATOM 0 HG3 ARG A 18 4.770 -5.252 -21.069 1.00 24.32 H new ATOM 0 HD2 ARG A 18 5.055 -3.430 -19.454 1.00 11.13 H new ATOM 0 HD3 ARG A 18 5.856 -4.879 -18.878 1.00 11.13 H new ATOM 0 HE ARG A 18 7.878 -3.745 -18.927 1.00 54.45 H new ATOM 0 HH11 ARG A 18 5.563 -2.156 -21.068 1.00 4.43 H new ATOM 0 HH12 ARG A 18 6.646 -0.809 -21.430 1.00 4.43 H new ATOM 0 HH21 ARG A 18 9.264 -2.009 -19.396 1.00 23.34 H new ATOM 0 HH22 ARG A 18 8.732 -0.726 -20.488 1.00 23.34 H new ATOM 324 N PHE A 19 9.140 -5.890 -23.087 1.00 61.11 N ATOM 325 CA PHE A 19 10.510 -6.211 -23.472 1.00 55.22 C ATOM 326 C PHE A 19 11.310 -6.708 -22.272 1.00 11.33 C ATOM 327 O PHE A 19 10.753 -6.967 -21.205 1.00 13.20 O ATOM 328 CB PHE A 19 11.191 -4.984 -24.081 1.00 42.14 C ATOM 329 CG PHE A 19 10.384 -4.325 -25.164 1.00 22.44 C ATOM 330 CD1 PHE A 19 10.192 -4.955 -26.383 1.00 41.31 C ATOM 331 CD2 PHE A 19 9.817 -3.078 -24.961 1.00 42.54 C ATOM 332 CE1 PHE A 19 9.451 -4.351 -27.381 1.00 14.43 C ATOM 333 CE2 PHE A 19 9.074 -2.468 -25.955 1.00 64.53 C ATOM 334 CZ PHE A 19 8.890 -3.107 -27.166 1.00 41.41 C ATOM 0 H PHE A 19 9.003 -4.927 -22.781 1.00 61.11 H new ATOM 0 HA PHE A 19 10.475 -7.006 -24.217 1.00 55.22 H new ATOM 0 HB2 PHE A 19 11.386 -4.258 -23.292 1.00 42.14 H new ATOM 0 HB3 PHE A 19 12.158 -5.280 -24.488 1.00 42.14 H new ATOM 0 HD1 PHE A 19 10.626 -5.929 -26.555 1.00 41.31 H new ATOM 0 HD2 PHE A 19 9.957 -2.576 -24.015 1.00 42.54 H new ATOM 0 HE1 PHE A 19 9.311 -4.851 -28.328 1.00 14.43 H new ATOM 0 HE2 PHE A 19 8.639 -1.494 -25.785 1.00 64.53 H new ATOM 0 HZ PHE A 19 8.308 -2.635 -27.944 1.00 41.41 H new ATOM 344 N ARG A 20 12.620 -6.838 -22.455 1.00 33.44 N ATOM 345 CA ARG A 20 13.497 -7.306 -21.388 1.00 42.32 C ATOM 346 C ARG A 20 14.453 -6.201 -20.947 1.00 51.02 C ATOM 347 O ARG A 20 14.816 -5.329 -21.736 1.00 44.42 O ATOM 348 CB ARG A 20 14.292 -8.528 -21.852 1.00 3.43 C ATOM 349 CG ARG A 20 14.844 -8.396 -23.262 1.00 32.40 C ATOM 350 CD ARG A 20 13.888 -8.980 -24.291 1.00 30.45 C ATOM 351 NE ARG A 20 14.188 -8.517 -25.642 1.00 43.43 N ATOM 352 CZ ARG A 20 15.142 -9.041 -26.404 1.00 73.14 C ATOM 353 NH1 ARG A 20 15.883 -10.042 -25.950 1.00 12.03 N ATOM 354 NH2 ARG A 20 15.355 -8.565 -27.624 1.00 52.43 N ATOM 0 H ARG A 20 13.097 -6.626 -23.331 1.00 33.44 H new ATOM 0 HA ARG A 20 12.876 -7.587 -20.537 1.00 42.32 H new ATOM 0 HB2 ARG A 20 15.118 -8.697 -21.162 1.00 3.43 H new ATOM 0 HB3 ARG A 20 13.651 -9.408 -21.803 1.00 3.43 H new ATOM 0 HG2 ARG A 20 15.024 -7.345 -23.487 1.00 32.40 H new ATOM 0 HG3 ARG A 20 15.806 -8.905 -23.327 1.00 32.40 H new ATOM 0 HD2 ARG A 20 13.943 -10.068 -24.260 1.00 30.45 H new ATOM 0 HD3 ARG A 20 12.865 -8.705 -24.033 1.00 30.45 H new ATOM 0 HE ARG A 20 13.635 -7.749 -26.022 1.00 43.43 H new ATOM 0 HH11 ARG A 20 15.722 -10.412 -25.013 1.00 12.03 H new ATOM 0 HH12 ARG A 20 16.615 -10.442 -26.537 1.00 12.03 H new ATOM 0 HH21 ARG A 20 14.786 -7.796 -27.978 1.00 52.43 H new ATOM 0 HH22 ARG A 20 16.088 -8.968 -28.208 1.00 52.43 H new ATOM 368 N PHE A 21 14.856 -6.245 -19.681 1.00 54.45 N ATOM 369 CA PHE A 21 15.768 -5.247 -19.135 1.00 13.33 C ATOM 370 C PHE A 21 17.209 -5.746 -19.178 1.00 1.31 C ATOM 371 O PHE A 21 17.821 -6.004 -18.141 1.00 31.31 O ATOM 372 CB PHE A 21 15.378 -4.903 -17.695 1.00 61.15 C ATOM 373 CG PHE A 21 13.897 -4.755 -17.494 1.00 70.05 C ATOM 374 CD1 PHE A 21 13.123 -4.078 -18.423 1.00 12.34 C ATOM 375 CD2 PHE A 21 13.279 -5.293 -16.377 1.00 40.20 C ATOM 376 CE1 PHE A 21 11.760 -3.940 -18.241 1.00 15.02 C ATOM 377 CE2 PHE A 21 11.916 -5.159 -16.190 1.00 42.31 C ATOM 378 CZ PHE A 21 11.156 -4.480 -17.123 1.00 32.45 C ATOM 0 H PHE A 21 14.565 -6.961 -19.015 1.00 54.45 H new ATOM 0 HA PHE A 21 15.695 -4.349 -19.749 1.00 13.33 H new ATOM 0 HB2 PHE A 21 15.751 -5.682 -17.030 1.00 61.15 H new ATOM 0 HB3 PHE A 21 15.870 -3.975 -17.406 1.00 61.15 H new ATOM 0 HD1 PHE A 21 13.590 -3.653 -19.299 1.00 12.34 H new ATOM 0 HD2 PHE A 21 13.869 -5.823 -15.644 1.00 40.20 H new ATOM 0 HE1 PHE A 21 11.168 -3.410 -18.973 1.00 15.02 H new ATOM 0 HE2 PHE A 21 11.446 -5.584 -15.316 1.00 42.31 H new ATOM 0 HZ PHE A 21 10.091 -4.372 -16.978 1.00 32.45 H new ATOM 388 N THR A 22 17.747 -5.880 -20.387 1.00 13.35 N ATOM 389 CA THR A 22 19.115 -6.349 -20.567 1.00 34.12 C ATOM 390 C THR A 22 20.105 -5.450 -19.836 1.00 22.01 C ATOM 391 O THR A 22 21.218 -5.867 -19.517 1.00 21.30 O ATOM 392 CB THR A 22 19.496 -6.409 -22.058 1.00 2.41 C ATOM 393 OG1 THR A 22 19.648 -5.083 -22.578 1.00 72.11 O ATOM 394 CG2 THR A 22 18.439 -7.155 -22.858 1.00 10.13 C ATOM 0 H THR A 22 17.255 -5.670 -21.256 1.00 13.35 H new ATOM 0 HA THR A 22 19.163 -7.354 -20.147 1.00 34.12 H new ATOM 0 HB THR A 22 20.441 -6.945 -22.147 1.00 2.41 H new ATOM 0 HG1 THR A 22 19.892 -5.129 -23.526 1.00 72.11 H new ATOM 0 HG21 THR A 22 18.731 -7.184 -23.908 1.00 10.13 H new ATOM 0 HG22 THR A 22 18.347 -8.173 -22.479 1.00 10.13 H new ATOM 0 HG23 THR A 22 17.481 -6.644 -22.761 1.00 10.13 H new ATOM 402 N ALA A 23 19.693 -4.214 -19.573 1.00 20.31 N ATOM 403 CA ALA A 23 20.544 -3.257 -18.877 1.00 32.12 C ATOM 404 C ALA A 23 21.861 -3.054 -19.617 1.00 43.33 C ATOM 405 O ALA A 23 22.881 -2.729 -19.011 1.00 1.22 O ATOM 406 CB ALA A 23 20.804 -3.721 -17.451 1.00 73.23 C ATOM 0 H ALA A 23 18.775 -3.852 -19.832 1.00 20.31 H new ATOM 0 HA ALA A 23 20.023 -2.300 -18.847 1.00 32.12 H new ATOM 0 HB1 ALA A 23 21.441 -2.997 -16.943 1.00 73.23 H new ATOM 0 HB2 ALA A 23 19.857 -3.808 -16.918 1.00 73.23 H new ATOM 0 HB3 ALA A 23 21.301 -4.691 -17.469 1.00 73.23 H new ATOM 412 N ASN A 24 21.832 -3.248 -20.932 1.00 10.21 N ATOM 413 CA ASN A 24 23.025 -3.087 -21.755 1.00 1.41 C ATOM 414 C ASN A 24 22.876 -1.900 -22.703 1.00 31.34 C ATOM 415 O ASN A 24 21.944 -1.847 -23.506 1.00 51.23 O ATOM 416 CB ASN A 24 23.294 -4.363 -22.555 1.00 50.54 C ATOM 417 CG ASN A 24 24.660 -4.355 -23.214 1.00 2.04 C ATOM 418 OD1 ASN A 24 25.657 -3.983 -22.595 1.00 25.11 O ATOM 419 ND2 ASN A 24 24.711 -4.767 -24.475 1.00 43.20 N ATOM 0 H ASN A 24 20.995 -3.517 -21.450 1.00 10.21 H new ATOM 0 HA ASN A 24 23.870 -2.897 -21.093 1.00 1.41 H new ATOM 0 HB2 ASN A 24 23.218 -5.226 -21.894 1.00 50.54 H new ATOM 0 HB3 ASN A 24 22.526 -4.478 -23.319 1.00 50.54 H new ATOM 0 HD21 ASN A 24 25.603 -4.784 -24.970 1.00 43.20 H new ATOM 0 HD22 ASN A 24 23.859 -5.066 -24.949 1.00 43.20 H new ATOM 426 N LEU A 25 23.800 -0.951 -22.604 1.00 22.25 N ATOM 427 CA LEU A 25 23.773 0.235 -23.452 1.00 72.02 C ATOM 428 C LEU A 25 24.822 0.139 -24.556 1.00 14.44 C ATOM 429 O LEU A 25 24.518 0.332 -25.733 1.00 31.41 O ATOM 430 CB LEU A 25 24.011 1.492 -22.614 1.00 24.14 C ATOM 431 CG LEU A 25 23.036 1.724 -21.459 1.00 74.33 C ATOM 432 CD1 LEU A 25 23.683 2.573 -20.376 1.00 35.31 C ATOM 433 CD2 LEU A 25 21.759 2.381 -21.964 1.00 4.22 C ATOM 0 H LEU A 25 24.578 -0.980 -21.945 1.00 22.25 H new ATOM 0 HA LEU A 25 22.789 0.297 -23.916 1.00 72.02 H new ATOM 0 HB2 LEU A 25 25.021 1.447 -22.207 1.00 24.14 H new ATOM 0 HB3 LEU A 25 23.972 2.358 -23.275 1.00 24.14 H new ATOM 0 HG LEU A 25 22.777 0.757 -21.027 1.00 74.33 H new ATOM 0 HD11 LEU A 25 22.974 2.727 -19.563 1.00 35.31 H new ATOM 0 HD12 LEU A 25 24.568 2.064 -19.994 1.00 35.31 H new ATOM 0 HD13 LEU A 25 23.972 3.538 -20.794 1.00 35.31 H new ATOM 0 HD21 LEU A 25 21.076 2.539 -21.129 1.00 4.22 H new ATOM 0 HD22 LEU A 25 22.000 3.340 -22.422 1.00 4.22 H new ATOM 0 HD23 LEU A 25 21.285 1.735 -22.703 1.00 4.22 H new ATOM 445 N SER A 26 26.057 -0.161 -24.167 1.00 13.14 N ATOM 446 CA SER A 26 27.151 -0.281 -25.122 1.00 43.35 C ATOM 447 C SER A 26 26.885 -1.409 -26.115 1.00 0.42 C ATOM 448 O SER A 26 27.269 -1.327 -27.280 1.00 44.22 O ATOM 449 CB SER A 26 28.471 -0.531 -24.390 1.00 71.52 C ATOM 450 OG SER A 26 28.259 -1.254 -23.190 1.00 33.50 O ATOM 0 H SER A 26 26.325 -0.325 -23.197 1.00 13.14 H new ATOM 0 HA SER A 26 27.222 0.656 -25.674 1.00 43.35 H new ATOM 0 HB2 SER A 26 29.150 -1.086 -25.037 1.00 71.52 H new ATOM 0 HB3 SER A 26 28.952 0.421 -24.165 1.00 71.52 H new ATOM 0 HG SER A 26 28.139 -0.626 -22.447 1.00 33.50 H new TER 456 SER A 26