USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 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 ARG N :NH3+ -113:sc= -6.17! (180deg=-9.29!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.0394 X(o=-0.039,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -1.49! C(o=-1.5!,f=-0.94!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -2.432 -4.757 -3.199 1.00 11.00 N ATOM 2 CA ARG A 1 -2.013 -4.368 -1.864 1.00 3.05 C ATOM 3 C ARG A 1 -2.385 -2.909 -1.594 1.00 62.23 C ATOM 4 O ARG A 1 -2.607 -2.139 -2.528 1.00 11.32 O ATOM 5 CB ARG A 1 -0.503 -4.543 -1.686 1.00 63.51 C ATOM 6 CG ARG A 1 0.270 -3.537 -2.543 1.00 15.45 C ATOM 7 CD ARG A 1 1.777 -3.786 -2.454 1.00 74.13 C ATOM 8 NE ARG A 1 2.411 -3.519 -3.764 1.00 4.54 N ATOM 9 CZ ARG A 1 2.304 -4.332 -4.838 1.00 42.31 C ATOM 10 NH1 ARG A 1 1.586 -5.473 -4.763 1.00 24.14 N ATOM 11 NH2 ARG A 1 2.913 -3.996 -5.959 1.00 61.35 N ATOM 0 H1 ARG A 1 -3.190 -5.466 -3.132 1.00 11.00 H new ATOM 0 H2 ARG A 1 -2.783 -3.922 -3.710 1.00 11.00 H new ATOM 0 H3 ARG A 1 -1.623 -5.162 -3.712 1.00 11.00 H new ATOM 0 HA ARG A 1 -2.528 -5.015 -1.154 1.00 3.05 H new ATOM 0 HB2 ARG A 1 -0.239 -4.411 -0.637 1.00 63.51 H new ATOM 0 HB3 ARG A 1 -0.216 -5.558 -1.962 1.00 63.51 H new ATOM 0 HG2 ARG A 1 -0.054 -3.613 -3.581 1.00 15.45 H new ATOM 0 HG3 ARG A 1 0.045 -2.523 -2.212 1.00 15.45 H new ATOM 0 HD2 ARG A 1 2.216 -3.144 -1.690 1.00 74.13 H new ATOM 0 HD3 ARG A 1 1.967 -4.816 -2.152 1.00 74.13 H new ATOM 0 HE ARG A 1 2.964 -2.667 -3.863 1.00 4.54 H new ATOM 0 HH11 ARG A 1 1.120 -5.726 -3.892 1.00 24.14 H new ATOM 0 HH12 ARG A 1 1.510 -6.082 -5.578 1.00 24.14 H new ATOM 0 HH21 ARG A 1 3.455 -3.133 -6.006 1.00 61.35 H new ATOM 0 HH22 ARG A 1 2.842 -4.599 -6.779 1.00 61.35 H new ATOM 24 N ARG A 2 -2.441 -2.572 -0.314 1.00 41.43 N ATOM 25 CA ARG A 2 -2.784 -1.218 0.088 1.00 63.22 C ATOM 26 C ARG A 2 -4.262 -0.937 -0.193 1.00 1.13 C ATOM 27 O ARG A 2 -4.604 -0.394 -1.243 1.00 64.44 O ATOM 28 CB ARG A 2 -1.926 -0.190 -0.652 1.00 43.10 C ATOM 29 CG ARG A 2 -1.050 0.598 0.325 1.00 31.32 C ATOM 30 CD ARG A 2 -1.544 2.039 0.465 1.00 40.13 C ATOM 31 NE ARG A 2 -0.559 2.840 1.225 1.00 73.30 N ATOM 32 CZ ARG A 2 -0.623 4.181 1.367 1.00 61.02 C ATOM 33 NH1 ARG A 2 -1.627 4.884 0.800 1.00 71.34 N ATOM 34 NH2 ARG A 2 0.311 4.796 2.068 1.00 73.11 N ATOM 0 H ARG A 2 -2.255 -3.212 0.458 1.00 41.43 H new ATOM 0 HA ARG A 2 -2.593 -1.132 1.158 1.00 63.22 H new ATOM 0 HB2 ARG A 2 -1.296 -0.696 -1.384 1.00 43.10 H new ATOM 0 HB3 ARG A 2 -2.569 0.496 -1.204 1.00 43.10 H new ATOM 0 HG2 ARG A 2 -1.058 0.111 1.300 1.00 31.32 H new ATOM 0 HG3 ARG A 2 -0.017 0.596 -0.024 1.00 31.32 H new ATOM 0 HD2 ARG A 2 -1.698 2.477 -0.521 1.00 40.13 H new ATOM 0 HD3 ARG A 2 -2.508 2.054 0.974 1.00 40.13 H new ATOM 0 HE ARG A 2 0.217 2.348 1.669 1.00 73.30 H new ATOM 0 HH11 ARG A 2 -2.345 4.402 0.259 1.00 71.34 H new ATOM 0 HH12 ARG A 2 -1.667 5.897 0.913 1.00 71.34 H new ATOM 0 HH21 ARG A 2 1.067 4.259 2.493 1.00 73.11 H new ATOM 0 HH22 ARG A 2 0.277 5.809 2.185 1.00 73.11 H new ATOM 47 N SER A 3 -5.096 -1.320 0.761 1.00 44.33 N ATOM 48 CA SER A 3 -6.528 -1.117 0.628 1.00 53.52 C ATOM 49 C SER A 3 -7.050 -1.856 -0.606 1.00 64.14 C ATOM 50 O SER A 3 -8.155 -1.586 -1.074 1.00 44.14 O ATOM 51 CB SER A 3 -6.867 0.373 0.538 1.00 21.51 C ATOM 52 OG SER A 3 -7.995 0.713 1.339 1.00 64.01 O ATOM 0 H SER A 3 -4.808 -1.770 1.630 1.00 44.33 H new ATOM 0 HA SER A 3 -7.014 -1.520 1.517 1.00 53.52 H new ATOM 0 HB2 SER A 3 -6.006 0.961 0.856 1.00 21.51 H new ATOM 0 HB3 SER A 3 -7.067 0.637 -0.500 1.00 21.51 H new ATOM 0 HG SER A 3 -8.178 1.672 1.256 1.00 64.01 H new ATOM 58 N ARG A 4 -6.230 -2.772 -1.098 1.00 13.22 N ATOM 59 CA ARG A 4 -6.595 -3.552 -2.269 1.00 4.11 C ATOM 60 C ARG A 4 -7.397 -4.787 -1.855 1.00 41.40 C ATOM 61 O ARG A 4 -8.107 -5.372 -2.672 1.00 54.52 O ATOM 62 CB ARG A 4 -5.353 -3.995 -3.044 1.00 61.45 C ATOM 63 CG ARG A 4 -5.026 -3.009 -4.167 1.00 71.32 C ATOM 64 CD ARG A 4 -4.263 -3.701 -5.299 1.00 31.44 C ATOM 65 NE ARG A 4 -2.949 -3.049 -5.496 1.00 64.34 N ATOM 66 CZ ARG A 4 -2.792 -1.742 -5.797 1.00 31.53 C ATOM 67 NH1 ARG A 4 -3.865 -0.935 -5.936 1.00 12.51 N ATOM 68 NH2 ARG A 4 -1.570 -1.264 -5.952 1.00 73.10 N ATOM 0 H ARG A 4 -5.314 -2.992 -0.708 1.00 13.22 H new ATOM 0 HA ARG A 4 -7.204 -2.918 -2.913 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -4.504 -4.072 -2.364 1.00 61.45 H new ATOM 0 HB3 ARG A 4 -5.517 -4.988 -3.463 1.00 61.45 H new ATOM 0 HG2 ARG A 4 -5.948 -2.577 -4.556 1.00 71.32 H new ATOM 0 HG3 ARG A 4 -4.430 -2.186 -3.772 1.00 71.32 H new ATOM 0 HD2 ARG A 4 -4.123 -4.756 -5.063 1.00 31.44 H new ATOM 0 HD3 ARG A 4 -4.843 -3.655 -6.221 1.00 31.44 H new ATOM 0 HE ARG A 4 -2.111 -3.622 -5.398 1.00 64.34 H new ATOM 0 HH11 ARG A 4 -4.805 -1.311 -5.814 1.00 12.51 H new ATOM 0 HH12 ARG A 4 -3.736 0.051 -6.163 1.00 12.51 H new ATOM 0 HH21 ARG A 4 -0.764 -1.880 -5.844 1.00 73.10 H new ATOM 0 HH22 ARG A 4 -1.433 -0.279 -6.180 1.00 73.10 H new ATOM 81 N LYS A 5 -7.257 -5.146 -0.588 1.00 31.13 N ATOM 82 CA LYS A 5 -7.961 -6.302 -0.056 1.00 25.30 C ATOM 83 C LYS A 5 -9.459 -5.996 0.008 1.00 52.43 C ATOM 84 O LYS A 5 -10.265 -6.695 -0.606 1.00 44.23 O ATOM 85 CB LYS A 5 -7.362 -6.722 1.287 1.00 65.21 C ATOM 86 CG LYS A 5 -6.541 -8.006 1.144 1.00 51.12 C ATOM 87 CD LYS A 5 -5.290 -7.765 0.297 1.00 42.22 C ATOM 88 CE LYS A 5 -4.926 -9.012 -0.511 1.00 72.30 C ATOM 89 NZ LYS A 5 -3.457 -9.189 -0.558 1.00 50.31 N ATOM 0 H LYS A 5 -6.667 -4.658 0.086 1.00 31.13 H new ATOM 0 HA LYS A 5 -7.838 -7.160 -0.716 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -6.729 -5.923 1.673 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -8.160 -6.875 2.013 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -6.252 -8.369 2.130 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -7.152 -8.783 0.684 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -5.460 -6.927 -0.378 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -4.456 -7.490 0.943 1.00 42.22 H new ATOM 0 HE2 LYS A 5 -5.390 -9.891 -0.063 1.00 72.30 H new ATOM 0 HE3 LYS A 5 -5.320 -8.924 -1.523 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 -3.227 -10.040 -1.110 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 -3.021 -8.358 -1.006 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 -3.089 -9.294 0.409 1.00 50.31 H new ATOM 102 N ASN A 6 -9.787 -4.953 0.756 1.00 23.22 N ATOM 103 CA ASN A 6 -11.173 -4.547 0.908 1.00 41.53 C ATOM 104 C ASN A 6 -11.876 -5.499 1.878 1.00 3.14 C ATOM 105 O ASN A 6 -12.152 -6.648 1.535 1.00 51.33 O ATOM 106 CB ASN A 6 -11.914 -4.605 -0.431 1.00 43.31 C ATOM 107 CG ASN A 6 -12.994 -3.524 -0.506 1.00 34.01 C ATOM 108 OD1 ASN A 6 -14.183 -3.797 -0.497 1.00 44.12 O ATOM 109 ND2 ASN A 6 -12.516 -2.285 -0.582 1.00 51.31 N ATOM 0 H ASN A 6 -9.116 -4.377 1.264 1.00 23.22 H new ATOM 0 HA ASN A 6 -11.185 -3.524 1.284 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -11.206 -4.474 -1.249 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -12.368 -5.588 -0.557 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -13.157 -1.494 -0.637 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -11.508 -2.126 -0.585 1.00 51.31 H new ATOM 116 N GLY A 7 -12.145 -4.986 3.069 1.00 4.03 N ATOM 117 CA GLY A 7 -12.810 -5.777 4.091 1.00 10.12 C ATOM 118 C GLY A 7 -12.433 -5.289 5.492 1.00 55.24 C ATOM 119 O GLY A 7 -13.268 -5.280 6.395 1.00 35.53 O ATOM 0 H GLY A 7 -11.915 -4.033 3.350 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -13.890 -5.715 3.959 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -12.535 -6.826 3.981 1.00 10.12 H new ATOM 123 N ILE A 8 -11.176 -4.897 5.629 1.00 13.44 N ATOM 124 CA ILE A 8 -10.678 -4.410 6.905 1.00 34.31 C ATOM 125 C ILE A 8 -10.301 -2.933 6.770 1.00 71.33 C ATOM 126 O ILE A 8 -10.481 -2.155 7.705 1.00 42.31 O ATOM 127 CB ILE A 8 -9.534 -5.293 7.406 1.00 64.54 C ATOM 128 CG1 ILE A 8 -9.596 -5.461 8.925 1.00 4.34 C ATOM 129 CG2 ILE A 8 -8.180 -4.751 6.944 1.00 1.41 C ATOM 130 CD1 ILE A 8 -10.777 -6.345 9.332 1.00 60.33 C ATOM 0 H ILE A 8 -10.486 -4.906 4.878 1.00 13.44 H new ATOM 0 HA ILE A 8 -11.455 -4.473 7.666 1.00 34.31 H new ATOM 0 HB ILE A 8 -9.650 -6.284 6.967 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -8.666 -5.903 9.284 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -9.688 -4.484 9.399 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -7.384 -5.397 7.314 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -8.151 -4.726 5.855 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -8.039 -3.743 7.334 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -10.798 -6.448 10.417 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -11.707 -5.888 8.993 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -10.669 -7.329 8.876 1.00 60.33 H new ATOM 142 N GLY A 9 -9.785 -2.591 5.599 1.00 23.40 N ATOM 143 CA GLY A 9 -9.380 -1.222 5.330 1.00 64.01 C ATOM 144 C GLY A 9 -10.596 -0.294 5.266 1.00 23.31 C ATOM 145 O GLY A 9 -10.494 0.890 5.581 1.00 23.42 O ATOM 0 H GLY A 9 -9.638 -3.239 4.825 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -8.698 -0.881 6.109 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -8.835 -1.179 4.387 1.00 64.01 H new ATOM 149 N TYR A 10 -11.718 -0.868 4.856 1.00 32.14 N ATOM 150 CA TYR A 10 -12.950 -0.108 4.747 1.00 31.33 C ATOM 151 C TYR A 10 -13.499 0.249 6.130 1.00 62.51 C ATOM 152 O TYR A 10 -14.085 1.315 6.313 1.00 4.42 O ATOM 153 CB TYR A 10 -13.949 -1.023 4.036 1.00 75.02 C ATOM 154 CG TYR A 10 -14.849 -1.818 4.985 1.00 35.32 C ATOM 155 CD1 TYR A 10 -15.815 -1.169 5.727 1.00 11.53 C ATOM 156 CD2 TYR A 10 -14.695 -3.184 5.099 1.00 52.11 C ATOM 157 CE1 TYR A 10 -16.661 -1.916 6.620 1.00 34.52 C ATOM 158 CE2 TYR A 10 -15.541 -3.933 5.992 1.00 55.12 C ATOM 159 CZ TYR A 10 -16.482 -3.262 6.708 1.00 42.22 C ATOM 160 OH TYR A 10 -17.282 -3.968 7.552 1.00 65.41 O ATOM 0 H TYR A 10 -11.799 -1.851 4.595 1.00 32.14 H new ATOM 0 HA TYR A 10 -12.779 0.824 4.208 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -14.575 -0.419 3.379 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -13.401 -1.720 3.402 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -15.936 -0.100 5.637 1.00 11.53 H new ATOM 0 HD2 TYR A 10 -13.939 -3.692 4.518 1.00 52.11 H new ATOM 0 HE1 TYR A 10 -17.420 -1.420 7.207 1.00 34.52 H new ATOM 0 HE2 TYR A 10 -15.430 -5.003 6.091 1.00 55.12 H new ATOM 0 HH TYR A 10 -17.043 -4.918 7.512 1.00 65.41 H new ATOM 170 N ALA A 11 -13.288 -0.662 7.068 1.00 62.43 N ATOM 171 CA ALA A 11 -13.754 -0.457 8.429 1.00 51.34 C ATOM 172 C ALA A 11 -13.104 0.804 9.002 1.00 31.44 C ATOM 173 O ALA A 11 -13.798 1.726 9.427 1.00 51.04 O ATOM 174 CB ALA A 11 -13.450 -1.701 9.266 1.00 34.10 C ATOM 0 H ALA A 11 -12.800 -1.544 6.913 1.00 62.43 H new ATOM 0 HA ALA A 11 -14.834 -0.308 8.446 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -13.800 -1.547 10.287 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -13.959 -2.563 8.834 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -12.375 -1.880 9.274 1.00 34.10 H new ATOM 180 N ILE A 12 -11.779 0.803 8.994 1.00 10.41 N ATOM 181 CA ILE A 12 -11.026 1.935 9.507 1.00 0.11 C ATOM 182 C ILE A 12 -11.259 3.148 8.604 1.00 73.14 C ATOM 183 O ILE A 12 -11.323 4.280 9.082 1.00 4.51 O ATOM 184 CB ILE A 12 -9.551 1.568 9.674 1.00 54.43 C ATOM 185 CG1 ILE A 12 -8.714 2.800 10.021 1.00 15.21 C ATOM 186 CG2 ILE A 12 -9.021 0.846 8.433 1.00 35.32 C ATOM 187 CD1 ILE A 12 -9.280 3.520 11.248 1.00 12.32 C ATOM 0 H ILE A 12 -11.207 0.036 8.640 1.00 10.41 H new ATOM 0 HA ILE A 12 -11.377 2.205 10.503 1.00 0.11 H new ATOM 0 HB ILE A 12 -9.465 0.875 10.511 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -7.683 2.502 10.213 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -8.695 3.482 9.171 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -7.970 0.596 8.578 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -9.592 -0.068 8.272 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -9.123 1.495 7.563 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -8.666 4.392 11.473 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -10.302 3.838 11.044 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -9.275 2.843 12.102 1.00 12.32 H new ATOM 199 N GLY A 13 -11.382 2.871 7.314 1.00 42.02 N ATOM 200 CA GLY A 13 -11.606 3.924 6.340 1.00 33.53 C ATOM 201 C GLY A 13 -12.993 4.548 6.516 1.00 10.52 C ATOM 202 O GLY A 13 -13.198 5.716 6.193 1.00 23.01 O ATOM 0 H GLY A 13 -11.331 1.931 6.921 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -10.841 4.693 6.448 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -11.511 3.519 5.333 1.00 33.53 H new ATOM 206 N TYR A 14 -13.909 3.738 7.028 1.00 14.02 N ATOM 207 CA TYR A 14 -15.270 4.195 7.250 1.00 70.43 C ATOM 208 C TYR A 14 -15.345 5.130 8.459 1.00 14.24 C ATOM 209 O TYR A 14 -15.932 6.207 8.380 1.00 60.31 O ATOM 210 CB TYR A 14 -16.095 2.939 7.540 1.00 14.31 C ATOM 211 CG TYR A 14 -17.379 3.206 8.326 1.00 4.42 C ATOM 212 CD1 TYR A 14 -18.518 3.623 7.667 1.00 53.34 C ATOM 213 CD2 TYR A 14 -17.400 3.031 9.695 1.00 41.55 C ATOM 214 CE1 TYR A 14 -19.728 3.874 8.407 1.00 41.30 C ATOM 215 CE2 TYR A 14 -18.608 3.282 10.436 1.00 55.51 C ATOM 216 CZ TYR A 14 -19.713 3.692 9.755 1.00 42.45 C ATOM 217 OH TYR A 14 -20.856 3.929 10.454 1.00 60.40 O ATOM 0 H TYR A 14 -13.735 2.769 7.295 1.00 14.02 H new ATOM 0 HA TYR A 14 -15.636 4.745 6.383 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -16.352 2.460 6.595 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -15.480 2.233 8.098 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -18.502 3.761 6.596 1.00 53.34 H new ATOM 0 HD2 TYR A 14 -16.509 2.705 10.211 1.00 41.55 H new ATOM 0 HE1 TYR A 14 -20.626 4.199 7.903 1.00 41.30 H new ATOM 0 HE2 TYR A 14 -18.637 3.148 11.507 1.00 55.51 H new ATOM 0 HH TYR A 14 -20.699 3.757 11.406 1.00 60.40 H new ATOM 227 N ALA A 15 -14.739 4.684 9.550 1.00 33.33 N ATOM 228 CA ALA A 15 -14.728 5.467 10.774 1.00 61.23 C ATOM 229 C ALA A 15 -13.867 6.715 10.569 1.00 51.23 C ATOM 230 O ALA A 15 -14.302 7.828 10.855 1.00 13.42 O ATOM 231 CB ALA A 15 -14.232 4.599 11.931 1.00 42.44 C ATOM 0 H ALA A 15 -14.252 3.790 9.612 1.00 33.33 H new ATOM 0 HA ALA A 15 -15.735 5.800 11.026 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -14.224 5.187 12.849 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -14.895 3.743 12.054 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -13.223 4.248 11.716 1.00 42.44 H new ATOM 237 N PHE A 16 -12.658 6.485 10.075 1.00 72.32 N ATOM 238 CA PHE A 16 -11.731 7.576 9.829 1.00 10.04 C ATOM 239 C PHE A 16 -12.214 8.457 8.675 1.00 61.43 C ATOM 240 O PHE A 16 -12.358 9.669 8.832 1.00 11.24 O ATOM 241 CB PHE A 16 -10.390 6.946 9.446 1.00 75.50 C ATOM 242 CG PHE A 16 -9.178 7.828 9.751 1.00 65.01 C ATOM 243 CD1 PHE A 16 -9.305 9.183 9.746 1.00 2.10 C ATOM 244 CD2 PHE A 16 -7.975 7.259 10.028 1.00 14.42 C ATOM 245 CE1 PHE A 16 -8.180 10.001 10.029 1.00 4.54 C ATOM 246 CE2 PHE A 16 -6.850 8.078 10.310 1.00 32.25 C ATOM 247 CZ PHE A 16 -6.976 9.432 10.305 1.00 75.03 C ATOM 0 H PHE A 16 -12.300 5.559 9.839 1.00 72.32 H new ATOM 0 HA PHE A 16 -11.648 8.201 10.718 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -10.280 6.000 9.976 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -10.400 6.715 8.381 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -10.261 9.635 9.527 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -7.875 6.184 10.034 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -8.280 11.076 10.025 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -5.894 7.626 10.529 1.00 32.25 H new ATOM 0 HZ PHE A 16 -6.120 10.055 10.520 1.00 75.03 H new ATOM 257 N GLY A 17 -12.454 7.814 7.542 1.00 31.25 N ATOM 258 CA GLY A 17 -12.918 8.524 6.362 1.00 1.51 C ATOM 259 C GLY A 17 -14.216 9.280 6.654 1.00 71.55 C ATOM 260 O GLY A 17 -14.561 10.224 5.943 1.00 12.31 O ATOM 0 H GLY A 17 -12.336 6.809 7.416 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -12.152 9.224 6.029 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -13.079 7.818 5.548 1.00 1.51 H new ATOM 264 N ALA A 18 -14.899 8.838 7.698 1.00 10.12 N ATOM 265 CA ALA A 18 -16.152 9.462 8.092 1.00 31.33 C ATOM 266 C ALA A 18 -15.862 10.832 8.709 1.00 53.22 C ATOM 267 O ALA A 18 -16.447 11.835 8.303 1.00 31.25 O ATOM 268 CB ALA A 18 -16.903 8.537 9.052 1.00 62.04 C ATOM 0 H ALA A 18 -14.610 8.055 8.284 1.00 10.12 H new ATOM 0 HA ALA A 18 -16.792 9.620 7.224 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -17.842 9.004 9.348 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -17.110 7.589 8.556 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -16.293 8.358 9.937 1.00 62.04 H new ATOM 274 N VAL A 19 -14.959 10.830 9.679 1.00 75.24 N ATOM 275 CA VAL A 19 -14.585 12.060 10.355 1.00 21.44 C ATOM 276 C VAL A 19 -13.888 12.992 9.361 1.00 20.13 C ATOM 277 O VAL A 19 -14.052 14.210 9.427 1.00 40.13 O ATOM 278 CB VAL A 19 -13.726 11.742 11.581 1.00 35.54 C ATOM 279 CG1 VAL A 19 -14.543 11.014 12.649 1.00 33.10 C ATOM 280 CG2 VAL A 19 -12.489 10.931 11.188 1.00 4.32 C ATOM 0 H VAL A 19 -14.476 9.996 10.013 1.00 75.24 H new ATOM 0 HA VAL A 19 -15.470 12.580 10.721 1.00 21.44 H new ATOM 0 HB VAL A 19 -13.386 12.686 12.006 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -13.909 10.800 13.509 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -15.377 11.643 12.961 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -14.927 10.079 12.240 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -11.896 10.718 12.077 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -12.800 9.994 10.727 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -11.889 11.503 10.480 1.00 4.32 H new ATOM 290 N GLU A 20 -13.125 12.384 8.464 1.00 53.44 N ATOM 291 CA GLU A 20 -12.402 13.144 7.459 1.00 24.40 C ATOM 292 C GLU A 20 -13.378 13.736 6.439 1.00 34.13 C ATOM 293 O GLU A 20 -13.133 14.811 5.891 1.00 2.22 O ATOM 294 CB GLU A 20 -11.348 12.277 6.769 1.00 23.33 C ATOM 295 CG GLU A 20 -10.301 11.786 7.771 1.00 70.53 C ATOM 296 CD GLU A 20 -9.326 12.907 8.136 1.00 11.13 C ATOM 297 OE1 GLU A 20 -9.582 13.668 9.081 1.00 71.23 O ATOM 298 OE2 GLU A 20 -8.267 12.971 7.401 1.00 34.11 O ATOM 0 H GLU A 20 -12.992 11.374 8.413 1.00 53.44 H new ATOM 0 HA GLU A 20 -11.882 13.964 7.955 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -11.829 11.423 6.293 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -10.861 12.849 5.980 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -10.796 11.422 8.671 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -9.752 10.945 7.347 1.00 70.53 H new ATOM 306 N ARG A 21 -14.463 13.011 6.215 1.00 31.12 N ATOM 307 CA ARG A 21 -15.476 13.451 5.272 1.00 13.02 C ATOM 308 C ARG A 21 -15.965 14.855 5.633 1.00 41.42 C ATOM 309 O ARG A 21 -16.256 15.661 4.751 1.00 24.24 O ATOM 310 CB ARG A 21 -16.669 12.492 5.256 1.00 43.11 C ATOM 311 CG ARG A 21 -16.769 11.762 3.915 1.00 43.42 C ATOM 312 CD ARG A 21 -17.738 10.581 4.004 1.00 4.14 C ATOM 313 NE ARG A 21 -19.043 11.036 4.531 1.00 25.42 N ATOM 314 CZ ARG A 21 -20.033 11.544 3.767 1.00 62.14 C ATOM 315 NH1 ARG A 21 -19.874 11.666 2.431 1.00 72.23 N ATOM 316 NH2 ARG A 21 -21.159 11.920 4.344 1.00 31.42 N ATOM 0 H ARG A 21 -14.663 12.121 6.671 1.00 31.12 H new ATOM 0 HA ARG A 21 -15.021 13.464 4.281 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -16.567 11.766 6.062 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -17.589 13.047 5.441 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -17.105 12.455 3.144 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -15.783 11.406 3.616 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -17.870 10.134 3.019 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -17.324 9.808 4.652 1.00 4.14 H new ATOM 0 HE ARG A 21 -19.205 10.961 5.535 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -19.001 11.373 1.992 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -20.627 12.051 1.861 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -21.271 11.825 5.353 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -21.917 12.306 3.781 1.00 31.42 H new ATOM 329 N ALA A 22 -16.040 15.104 6.932 1.00 25.01 N ATOM 330 CA ALA A 22 -16.488 16.397 7.421 1.00 13.32 C ATOM 331 C ALA A 22 -15.488 17.473 6.995 1.00 3.22 C ATOM 332 O ALA A 22 -15.881 18.553 6.554 1.00 34.04 O ATOM 333 CB ALA A 22 -16.665 16.335 8.940 1.00 13.24 C ATOM 0 H ALA A 22 -15.798 14.433 7.661 1.00 25.01 H new ATOM 0 HA ALA A 22 -17.455 16.656 6.990 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -17.001 17.305 9.307 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -17.406 15.576 9.189 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -15.714 16.080 9.407 1.00 13.24 H new ATOM 339 N VAL A 23 -14.213 17.143 7.141 1.00 25.41 N ATOM 340 CA VAL A 23 -13.154 18.068 6.776 1.00 13.32 C ATOM 341 C VAL A 23 -13.286 18.430 5.296 1.00 62.22 C ATOM 342 O VAL A 23 -12.976 19.552 4.898 1.00 41.33 O ATOM 343 CB VAL A 23 -11.791 17.466 7.125 1.00 61.24 C ATOM 344 CG1 VAL A 23 -10.667 18.185 6.377 1.00 13.45 C ATOM 345 CG2 VAL A 23 -11.549 17.494 8.636 1.00 40.44 C ATOM 0 H VAL A 23 -13.890 16.248 7.507 1.00 25.41 H new ATOM 0 HA VAL A 23 -13.242 18.993 7.346 1.00 13.32 H new ATOM 0 HB VAL A 23 -11.794 16.424 6.806 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -9.709 17.738 6.643 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -10.826 18.090 5.303 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -10.664 19.240 6.652 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -10.574 17.060 8.856 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -11.576 18.525 8.990 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -12.325 16.917 9.139 1.00 40.44 H new ATOM 355 N LEU A 24 -13.746 17.460 4.520 1.00 12.00 N ATOM 356 CA LEU A 24 -13.924 17.663 3.093 1.00 11.05 C ATOM 357 C LEU A 24 -15.255 18.373 2.844 1.00 5.54 C ATOM 358 O LEU A 24 -15.402 19.099 1.863 1.00 33.33 O ATOM 359 CB LEU A 24 -13.784 16.337 2.342 1.00 25.20 C ATOM 360 CG LEU A 24 -12.511 15.536 2.626 1.00 52.31 C ATOM 361 CD1 LEU A 24 -12.305 14.445 1.573 1.00 60.34 C ATOM 362 CD2 LEU A 24 -11.297 16.459 2.739 1.00 44.02 C ATOM 0 H LEU A 24 -14.001 16.530 4.853 1.00 12.00 H new ATOM 0 HA LEU A 24 -13.140 18.310 2.700 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -14.644 15.713 2.584 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -13.830 16.542 1.272 1.00 25.20 H new ATOM 0 HG LEU A 24 -12.627 15.038 3.588 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -11.394 13.890 1.797 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -13.156 13.764 1.583 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -12.218 14.902 0.587 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -10.406 15.865 2.941 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -11.166 17.004 1.804 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -11.453 17.167 3.553 1.00 44.02 H new ATOM 374 N GLY A 25 -16.192 18.138 3.751 1.00 31.43 N ATOM 375 CA GLY A 25 -17.508 18.747 3.643 1.00 73.02 C ATOM 376 C GLY A 25 -18.608 17.685 3.685 1.00 31.34 C ATOM 377 O GLY A 25 -18.723 16.868 2.773 1.00 12.43 O ATOM 0 H GLY A 25 -16.067 17.535 4.564 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -17.652 19.457 4.457 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -17.577 19.310 2.712 1.00 73.02 H new ATOM 381 N GLY A 26 -19.390 17.731 4.753 1.00 0.50 N ATOM 382 CA GLY A 26 -20.478 16.784 4.927 1.00 61.40 C ATOM 383 C GLY A 26 -21.094 16.904 6.322 1.00 23.03 C ATOM 384 O GLY A 26 -20.572 16.342 7.284 1.00 15.52 O ATOM 0 H GLY A 26 -19.292 18.410 5.508 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -21.243 16.962 4.172 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -20.109 15.770 4.775 1.00 61.40 H new ATOM 388 N SER A 27 -22.194 17.639 6.388 1.00 13.12 N ATOM 389 CA SER A 27 -22.885 17.840 7.649 1.00 34.11 C ATOM 390 C SER A 27 -24.006 18.866 7.474 1.00 13.05 C ATOM 391 O SER A 27 -23.796 19.925 6.884 1.00 33.04 O ATOM 392 CB SER A 27 -21.916 18.293 8.743 1.00 4.33 C ATOM 393 OG SER A 27 -21.049 19.331 8.292 1.00 0.23 O ATOM 0 H SER A 27 -22.624 18.103 5.588 1.00 13.12 H new ATOM 0 HA SER A 27 -23.318 16.888 7.957 1.00 34.11 H new ATOM 0 HB2 SER A 27 -22.482 18.643 9.606 1.00 4.33 H new ATOM 0 HB3 SER A 27 -21.321 17.442 9.075 1.00 4.33 H new ATOM 0 HG SER A 27 -20.447 19.594 9.019 1.00 0.23 H new ATOM 399 N ARG A 28 -25.172 18.518 7.998 1.00 70.33 N ATOM 400 CA ARG A 28 -26.326 19.396 7.907 1.00 43.53 C ATOM 401 C ARG A 28 -27.506 18.803 8.678 1.00 22.32 C ATOM 402 O ARG A 28 -27.373 17.764 9.322 1.00 72.04 O ATOM 403 CB ARG A 28 -26.736 19.618 6.450 1.00 60.53 C ATOM 404 CG ARG A 28 -26.391 18.398 5.592 1.00 63.52 C ATOM 405 CD ARG A 28 -27.011 17.126 6.174 1.00 24.21 C ATOM 406 NE ARG A 28 -26.516 15.941 5.439 1.00 52.41 N ATOM 407 CZ ARG A 28 -27.097 15.442 4.327 1.00 1.45 C ATOM 408 NH1 ARG A 28 -28.201 16.024 3.812 1.00 72.51 N ATOM 409 NH2 ARG A 28 -26.570 14.378 3.752 1.00 75.44 N ATOM 0 H ARG A 28 -25.342 17.639 8.487 1.00 70.33 H new ATOM 0 HA ARG A 28 -26.048 20.355 8.344 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -27.807 19.815 6.396 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -26.230 20.499 6.056 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -26.752 18.550 4.575 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -25.309 18.285 5.533 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -26.760 17.040 7.231 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -28.098 17.178 6.108 1.00 24.21 H new ATOM 0 HE ARG A 28 -25.683 15.471 5.795 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -28.602 16.846 4.263 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -28.634 15.641 2.972 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -25.736 13.945 4.148 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -26.997 13.989 2.911 1.00 75.44 H new ATOM 422 N ASP A 29 -28.637 19.490 8.586 1.00 43.15 N ATOM 423 CA ASP A 29 -29.840 19.043 9.268 1.00 14.34 C ATOM 424 C ASP A 29 -29.538 18.849 10.754 1.00 64.13 C ATOM 425 O ASP A 29 -29.471 17.719 11.236 1.00 34.24 O ATOM 426 CB ASP A 29 -30.327 17.706 8.706 1.00 21.22 C ATOM 427 CG ASP A 29 -31.609 17.166 9.342 1.00 54.34 C ATOM 428 OD1 ASP A 29 -32.716 17.371 8.822 1.00 54.13 O ATOM 429 OD2 ASP A 29 -31.436 16.498 10.433 1.00 74.13 O ATOM 0 H ASP A 29 -28.745 20.351 8.050 1.00 43.15 H new ATOM 0 HA ASP A 29 -30.611 19.799 9.120 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -30.490 17.817 7.634 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -29.537 16.966 8.833 1.00 21.22 H new ATOM 435 N TYR A 30 -29.362 19.969 11.441 1.00 41.51 N ATOM 436 CA TYR A 30 -29.068 19.936 12.864 1.00 11.53 C ATOM 437 C TYR A 30 -28.006 18.881 13.180 1.00 53.13 C ATOM 438 O TYR A 30 -28.160 18.103 14.120 1.00 73.45 O ATOM 439 CB TYR A 30 -30.377 19.549 13.555 1.00 62.12 C ATOM 440 CG TYR A 30 -31.348 20.716 13.748 1.00 0.24 C ATOM 441 CD1 TYR A 30 -31.728 21.482 12.666 1.00 52.24 C ATOM 442 CD2 TYR A 30 -31.842 21.002 15.004 1.00 44.31 C ATOM 443 CE1 TYR A 30 -32.643 22.580 12.847 1.00 64.24 C ATOM 444 CE2 TYR A 30 -32.756 22.100 15.185 1.00 70.11 C ATOM 445 CZ TYR A 30 -33.111 22.835 14.098 1.00 33.21 C ATOM 446 OH TYR A 30 -33.974 23.872 14.269 1.00 50.52 O ATOM 0 H TYR A 30 -29.417 20.905 11.039 1.00 41.51 H new ATOM 0 HA TYR A 30 -28.687 20.900 13.200 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -30.870 18.773 12.969 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -30.148 19.116 14.529 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -31.340 21.259 11.683 1.00 52.24 H new ATOM 0 HD2 TYR A 30 -31.543 20.403 15.851 1.00 44.31 H new ATOM 0 HE1 TYR A 30 -32.950 23.187 12.008 1.00 64.24 H new ATOM 0 HE2 TYR A 30 -33.151 22.334 16.163 1.00 70.11 H new ATOM 0 HH TYR A 30 -34.226 23.935 15.214 1.00 50.52 H new ATOM 456 N ASN A 31 -26.953 18.889 12.377 1.00 24.23 N ATOM 457 CA ASN A 31 -25.866 17.942 12.560 1.00 24.22 C ATOM 458 C ASN A 31 -25.473 17.902 14.038 1.00 75.13 C ATOM 459 O ASN A 31 -25.995 17.090 14.801 1.00 72.02 O ATOM 460 CB ASN A 31 -24.632 18.358 11.755 1.00 4.34 C ATOM 461 CG ASN A 31 -23.390 17.596 12.222 1.00 24.52 C ATOM 462 OD1 ASN A 31 -23.385 16.381 12.343 1.00 4.53 O ATOM 463 ND2 ASN A 31 -22.342 18.373 12.476 1.00 11.34 N ATOM 0 H ASN A 31 -26.829 19.536 11.598 1.00 24.23 H new ATOM 0 HA ASN A 31 -26.209 16.965 12.218 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -24.803 18.167 10.696 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -24.467 19.430 11.863 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -21.465 17.959 12.793 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -22.414 19.383 12.354 1.00 11.34 H new ATOM 470 N LYS A 32 -24.557 18.789 14.399 1.00 20.01 N ATOM 471 CA LYS A 32 -24.089 18.865 15.772 1.00 20.33 C ATOM 472 C LYS A 32 -24.808 20.010 16.490 1.00 41.32 C ATOM 473 O LYS A 32 -25.567 19.778 17.430 1.00 2.20 O ATOM 474 CB LYS A 32 -22.563 18.976 15.813 1.00 1.13 C ATOM 475 CG LYS A 32 -22.007 18.396 17.116 1.00 15.21 C ATOM 476 CD LYS A 32 -21.840 19.488 18.174 1.00 71.15 C ATOM 477 CE LYS A 32 -22.030 18.920 19.582 1.00 1.35 C ATOM 478 NZ LYS A 32 -20.811 18.204 20.020 1.00 64.44 N ATOM 0 H LYS A 32 -24.127 19.461 13.764 1.00 20.01 H new ATOM 0 HA LYS A 32 -24.334 17.948 16.308 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -22.133 18.447 14.962 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -22.268 20.021 15.721 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -22.678 17.622 17.489 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -21.046 17.919 16.925 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -20.849 19.934 18.088 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -22.564 20.284 17.998 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -22.255 19.727 20.279 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -22.882 18.241 19.595 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -20.956 17.825 20.977 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -20.613 17.422 19.364 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -20.006 18.862 20.027 1.00 64.44 H new TER 491 LYS A 32