USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 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 SER N :NH3+ 131:sc= 0.0169 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.216 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 155:sc= -0.0388 (180deg=-1.01) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -1.44 K(o=-1.4,f=-7.7!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -45:sc= 1.19 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.752 -15.122 -0.452 1.00 61.21 N ATOM 2 CA SER A 1 1.607 -13.671 -0.465 1.00 31.34 C ATOM 3 C SER A 1 0.279 -13.264 -1.096 1.00 0.44 C ATOM 4 O SER A 1 -0.185 -13.888 -2.050 1.00 4.20 O ATOM 5 CB SER A 1 2.766 -13.028 -1.228 1.00 62.23 C ATOM 6 OG SER A 1 2.478 -11.679 -1.551 1.00 1.31 O ATOM 0 H1 SER A 1 2.685 -15.381 -0.831 1.00 61.21 H new ATOM 0 H2 SER A 1 1.666 -15.471 0.524 1.00 61.21 H new ATOM 0 H3 SER A 1 1.009 -15.550 -1.040 1.00 61.21 H new ATOM 0 HA SER A 1 1.622 -13.320 0.567 1.00 31.34 H new ATOM 0 HB2 SER A 1 3.673 -13.075 -0.625 1.00 62.23 H new ATOM 0 HB3 SER A 1 2.961 -13.590 -2.141 1.00 62.23 H new ATOM 0 HG SER A 1 3.235 -11.290 -2.037 1.00 1.31 H new ATOM 12 N TRP A 2 -0.327 -12.213 -0.555 1.00 51.22 N ATOM 13 CA TRP A 2 -1.602 -11.721 -1.065 1.00 13.24 C ATOM 14 C TRP A 2 -1.490 -10.262 -1.495 1.00 33.42 C ATOM 15 O TRP A 2 -1.640 -9.351 -0.680 1.00 22.02 O ATOM 16 CB TRP A 2 -2.691 -11.869 -0.001 1.00 33.41 C ATOM 17 CG TRP A 2 -3.489 -13.131 -0.139 1.00 44.03 C ATOM 18 CD1 TRP A 2 -4.599 -13.318 -0.912 1.00 11.02 C ATOM 19 CD2 TRP A 2 -3.237 -14.380 0.515 1.00 54.43 C ATOM 20 NE1 TRP A 2 -5.054 -14.608 -0.777 1.00 45.24 N ATOM 21 CE2 TRP A 2 -4.235 -15.280 0.091 1.00 0.44 C ATOM 22 CE3 TRP A 2 -2.266 -14.826 1.415 1.00 50.42 C ATOM 23 CZ2 TRP A 2 -4.287 -16.597 0.539 1.00 13.25 C ATOM 24 CZ3 TRP A 2 -2.320 -16.133 1.859 1.00 64.12 C ATOM 25 CH2 TRP A 2 -3.324 -17.007 1.420 1.00 3.45 C ATOM 0 H TRP A 2 0.043 -11.686 0.236 1.00 51.22 H new ATOM 0 HA TRP A 2 -1.871 -12.318 -1.937 1.00 13.24 H new ATOM 0 HB2 TRP A 2 -2.230 -11.845 0.986 1.00 33.41 H new ATOM 0 HB3 TRP A 2 -3.364 -11.014 -0.059 1.00 33.41 H new ATOM 0 HD1 TRP A 2 -5.053 -12.563 -1.537 1.00 11.02 H new ATOM 0 HE1 TRP A 2 -5.869 -15.001 -1.247 1.00 45.24 H new ATOM 0 HE3 TRP A 2 -1.487 -14.161 1.757 1.00 50.42 H new ATOM 0 HZ2 TRP A 2 -5.061 -17.272 0.203 1.00 13.25 H new ATOM 0 HZ3 TRP A 2 -1.576 -16.488 2.557 1.00 64.12 H new ATOM 0 HH2 TRP A 2 -3.338 -18.024 1.784 1.00 3.45 H new ATOM 36 N LEU A 3 -1.227 -10.048 -2.779 1.00 42.40 N ATOM 37 CA LEU A 3 -1.095 -8.698 -3.318 1.00 32.33 C ATOM 38 C LEU A 3 -1.741 -8.597 -4.696 1.00 14.43 C ATOM 39 O LEU A 3 -1.739 -9.557 -5.466 1.00 2.11 O ATOM 40 CB LEU A 3 0.380 -8.304 -3.403 1.00 43.24 C ATOM 41 CG LEU A 3 0.960 -7.603 -2.174 1.00 62.03 C ATOM 42 CD1 LEU A 3 1.366 -8.622 -1.121 1.00 12.13 C ATOM 43 CD2 LEU A 3 2.148 -6.736 -2.566 1.00 11.14 C ATOM 0 H LEU A 3 -1.101 -10.791 -3.466 1.00 42.40 H new ATOM 0 HA LEU A 3 -1.609 -8.012 -2.645 1.00 32.33 H new ATOM 0 HB2 LEU A 3 0.965 -9.204 -3.593 1.00 43.24 H new ATOM 0 HB3 LEU A 3 0.512 -7.650 -4.265 1.00 43.24 H new ATOM 0 HG LEU A 3 0.190 -6.959 -1.749 1.00 62.03 H new ATOM 0 HD11 LEU A 3 1.777 -8.105 -0.254 1.00 12.13 H new ATOM 0 HD12 LEU A 3 0.493 -9.201 -0.819 1.00 12.13 H new ATOM 0 HD13 LEU A 3 2.120 -9.292 -1.535 1.00 12.13 H new ATOM 0 HD21 LEU A 3 2.548 -6.245 -1.679 1.00 11.14 H new ATOM 0 HD22 LEU A 3 2.921 -7.360 -3.015 1.00 11.14 H new ATOM 0 HD23 LEU A 3 1.827 -5.982 -3.285 1.00 11.14 H new ATOM 55 N SER A 4 -2.292 -7.426 -5.000 1.00 74.14 N ATOM 56 CA SER A 4 -2.944 -7.199 -6.285 1.00 63.11 C ATOM 57 C SER A 4 -2.003 -7.535 -7.438 1.00 62.11 C ATOM 58 O SER A 4 -2.155 -8.562 -8.101 1.00 11.51 O ATOM 59 CB SER A 4 -3.406 -5.745 -6.397 1.00 32.04 C ATOM 60 OG SER A 4 -4.352 -5.432 -5.389 1.00 31.12 O ATOM 0 H SER A 4 -2.300 -6.620 -4.375 1.00 74.14 H new ATOM 0 HA SER A 4 -3.813 -7.854 -6.344 1.00 63.11 H new ATOM 0 HB2 SER A 4 -2.547 -5.080 -6.313 1.00 32.04 H new ATOM 0 HB3 SER A 4 -3.847 -5.575 -7.379 1.00 32.04 H new ATOM 0 HG SER A 4 -4.631 -4.497 -5.481 1.00 31.12 H new ATOM 66 N LYS A 5 -1.029 -6.662 -7.672 1.00 62.21 N ATOM 67 CA LYS A 5 -0.061 -6.864 -8.743 1.00 63.25 C ATOM 68 C LYS A 5 1.241 -6.126 -8.447 1.00 20.42 C ATOM 69 O LYS A 5 1.423 -5.579 -7.359 1.00 21.34 O ATOM 70 CB LYS A 5 -0.638 -6.386 -10.077 1.00 40.55 C ATOM 71 CG LYS A 5 -0.748 -4.874 -10.185 1.00 75.52 C ATOM 72 CD LYS A 5 -2.182 -4.437 -10.437 1.00 4.33 C ATOM 73 CE LYS A 5 -2.717 -5.004 -11.743 1.00 3.14 C ATOM 74 NZ LYS A 5 -3.360 -3.955 -12.581 1.00 12.43 N ATOM 0 H LYS A 5 -0.889 -5.807 -7.134 1.00 62.21 H new ATOM 0 HA LYS A 5 0.153 -7.931 -8.808 1.00 63.25 H new ATOM 0 HB2 LYS A 5 -0.010 -6.755 -10.888 1.00 40.55 H new ATOM 0 HB3 LYS A 5 -1.626 -6.825 -10.214 1.00 40.55 H new ATOM 0 HG2 LYS A 5 -0.383 -4.415 -9.266 1.00 75.52 H new ATOM 0 HG3 LYS A 5 -0.110 -4.519 -10.994 1.00 75.52 H new ATOM 0 HD2 LYS A 5 -2.814 -4.765 -9.611 1.00 4.33 H new ATOM 0 HD3 LYS A 5 -2.232 -3.348 -10.464 1.00 4.33 H new ATOM 0 HE2 LYS A 5 -1.901 -5.464 -12.300 1.00 3.14 H new ATOM 0 HE3 LYS A 5 -3.440 -5.791 -11.528 1.00 3.14 H new ATOM 0 HZ1 LYS A 5 -3.329 -4.242 -13.580 1.00 12.43 H new ATOM 0 HZ2 LYS A 5 -4.350 -3.834 -12.286 1.00 12.43 H new ATOM 0 HZ3 LYS A 5 -2.851 -3.056 -12.463 1.00 12.43 H new ATOM 88 N THR A 6 2.144 -6.114 -9.422 1.00 44.31 N ATOM 89 CA THR A 6 3.429 -5.443 -9.266 1.00 12.14 C ATOM 90 C THR A 6 4.122 -5.261 -10.611 1.00 71.30 C ATOM 91 O THR A 6 5.025 -6.020 -10.962 1.00 74.33 O ATOM 92 CB THR A 6 4.361 -6.227 -8.322 1.00 52.15 C ATOM 93 OG1 THR A 6 3.999 -7.612 -8.317 1.00 22.41 O ATOM 94 CG2 THR A 6 4.289 -5.673 -6.907 1.00 61.14 C ATOM 0 H THR A 6 2.009 -6.561 -10.329 1.00 44.31 H new ATOM 0 HA THR A 6 3.224 -4.464 -8.832 1.00 12.14 H new ATOM 0 HB THR A 6 5.383 -6.120 -8.685 1.00 52.15 H new ATOM 0 HG1 THR A 6 4.597 -8.104 -7.716 1.00 22.41 H new ATOM 0 HG21 THR A 6 4.955 -6.242 -6.259 1.00 61.14 H new ATOM 0 HG22 THR A 6 4.593 -4.626 -6.910 1.00 61.14 H new ATOM 0 HG23 THR A 6 3.267 -5.753 -6.537 1.00 61.14 H new ATOM 102 N ALA A 7 3.694 -4.250 -11.360 1.00 61.21 N ATOM 103 CA ALA A 7 4.276 -3.968 -12.666 1.00 41.42 C ATOM 104 C ALA A 7 4.099 -5.149 -13.614 1.00 20.45 C ATOM 105 O ALA A 7 4.806 -5.268 -14.614 1.00 65.11 O ATOM 106 CB ALA A 7 5.750 -3.620 -12.523 1.00 44.31 C ATOM 0 H ALA A 7 2.947 -3.613 -11.085 1.00 61.21 H new ATOM 0 HA ALA A 7 3.751 -3.113 -13.092 1.00 41.42 H new ATOM 0 HB1 ALA A 7 6.172 -3.412 -13.506 1.00 44.31 H new ATOM 0 HB2 ALA A 7 5.856 -2.740 -11.889 1.00 44.31 H new ATOM 0 HB3 ALA A 7 6.280 -4.459 -12.071 1.00 44.31 H new ATOM 112 N LYS A 8 3.151 -6.023 -13.292 1.00 12.34 N ATOM 113 CA LYS A 8 2.879 -7.196 -14.114 1.00 5.13 C ATOM 114 C LYS A 8 2.610 -6.796 -15.561 1.00 14.23 C ATOM 115 O LYS A 8 2.812 -7.587 -16.483 1.00 15.45 O ATOM 116 CB LYS A 8 1.683 -7.970 -13.556 1.00 12.54 C ATOM 117 CG LYS A 8 2.025 -8.838 -12.358 1.00 22.33 C ATOM 118 CD LYS A 8 1.481 -10.248 -12.517 1.00 51.05 C ATOM 119 CE LYS A 8 2.416 -11.116 -13.346 1.00 55.22 C ATOM 120 NZ LYS A 8 2.315 -12.554 -12.972 1.00 55.34 N ATOM 0 H LYS A 8 2.558 -5.941 -12.466 1.00 12.34 H new ATOM 0 HA LYS A 8 3.760 -7.837 -14.091 1.00 5.13 H new ATOM 0 HB2 LYS A 8 0.904 -7.263 -13.271 1.00 12.54 H new ATOM 0 HB3 LYS A 8 1.269 -8.599 -14.344 1.00 12.54 H new ATOM 0 HG2 LYS A 8 3.107 -8.877 -12.233 1.00 22.33 H new ATOM 0 HG3 LYS A 8 1.615 -8.389 -11.453 1.00 22.33 H new ATOM 0 HD2 LYS A 8 1.341 -10.698 -11.534 1.00 51.05 H new ATOM 0 HD3 LYS A 8 0.501 -10.210 -12.993 1.00 51.05 H new ATOM 0 HE2 LYS A 8 2.179 -10.998 -14.403 1.00 55.22 H new ATOM 0 HE3 LYS A 8 3.443 -10.777 -13.210 1.00 55.22 H new ATOM 0 HZ1 LYS A 8 2.967 -13.112 -13.559 1.00 55.34 H new ATOM 0 HZ2 LYS A 8 2.566 -12.670 -11.969 1.00 55.34 H new ATOM 0 HZ3 LYS A 8 1.341 -12.885 -13.126 1.00 55.34 H new ATOM 134 N LYS A 9 2.153 -5.563 -15.754 1.00 4.15 N ATOM 135 CA LYS A 9 1.858 -5.056 -17.088 1.00 44.24 C ATOM 136 C LYS A 9 1.369 -3.612 -17.026 1.00 72.52 C ATOM 137 O LYS A 9 0.435 -3.232 -17.733 1.00 52.14 O ATOM 138 CB LYS A 9 0.805 -5.934 -17.769 1.00 5.34 C ATOM 139 CG LYS A 9 1.083 -6.186 -19.240 1.00 61.44 C ATOM 140 CD LYS A 9 0.413 -5.145 -20.121 1.00 72.31 C ATOM 141 CE LYS A 9 0.611 -5.453 -21.597 1.00 44.34 C ATOM 142 NZ LYS A 9 -0.098 -4.475 -22.468 1.00 3.51 N ATOM 0 H LYS A 9 1.979 -4.896 -15.002 1.00 4.15 H new ATOM 0 HA LYS A 9 2.778 -5.084 -17.672 1.00 44.24 H new ATOM 0 HB2 LYS A 9 0.750 -6.890 -17.249 1.00 5.34 H new ATOM 0 HB3 LYS A 9 -0.171 -5.460 -17.668 1.00 5.34 H new ATOM 0 HG2 LYS A 9 2.159 -6.174 -19.415 1.00 61.44 H new ATOM 0 HG3 LYS A 9 0.727 -7.179 -19.514 1.00 61.44 H new ATOM 0 HD2 LYS A 9 -0.653 -5.108 -19.896 1.00 72.31 H new ATOM 0 HD3 LYS A 9 0.821 -4.160 -19.896 1.00 72.31 H new ATOM 0 HE2 LYS A 9 1.676 -5.442 -21.831 1.00 44.34 H new ATOM 0 HE3 LYS A 9 0.248 -6.459 -21.810 1.00 44.34 H new ATOM 0 HZ1 LYS A 9 0.062 -4.720 -23.466 1.00 3.51 H new ATOM 0 HZ2 LYS A 9 -1.117 -4.503 -22.263 1.00 3.51 H new ATOM 0 HZ3 LYS A 9 0.266 -3.518 -22.283 1.00 3.51 H new ATOM 156 N LEU A 10 2.005 -2.813 -16.178 1.00 4.23 N ATOM 157 CA LEU A 10 1.636 -1.410 -16.024 1.00 54.05 C ATOM 158 C LEU A 10 2.868 -0.546 -15.774 1.00 34.32 C ATOM 159 O LEU A 10 3.252 0.263 -16.617 1.00 74.25 O ATOM 160 CB LEU A 10 0.642 -1.247 -14.873 1.00 54.03 C ATOM 161 CG LEU A 10 0.752 -2.269 -13.742 1.00 33.44 C ATOM 162 CD1 LEU A 10 0.568 -1.593 -12.392 1.00 24.33 C ATOM 163 CD2 LEU A 10 -0.271 -3.381 -13.926 1.00 64.43 C ATOM 0 H LEU A 10 2.780 -3.112 -15.586 1.00 4.23 H new ATOM 0 HA LEU A 10 1.167 -1.080 -16.951 1.00 54.05 H new ATOM 0 HB2 LEU A 10 0.768 -0.251 -14.449 1.00 54.03 H new ATOM 0 HB3 LEU A 10 -0.367 -1.294 -15.282 1.00 54.03 H new ATOM 0 HG LEU A 10 1.748 -2.710 -13.773 1.00 33.44 H new ATOM 0 HD11 LEU A 10 0.650 -2.336 -11.599 1.00 24.33 H new ATOM 0 HD12 LEU A 10 1.338 -0.833 -12.258 1.00 24.33 H new ATOM 0 HD13 LEU A 10 -0.415 -1.125 -12.351 1.00 24.33 H new ATOM 0 HD21 LEU A 10 -0.178 -4.099 -13.112 1.00 64.43 H new ATOM 0 HD22 LEU A 10 -1.275 -2.956 -13.922 1.00 64.43 H new ATOM 0 HD23 LEU A 10 -0.094 -3.885 -14.876 1.00 64.43 H new ATOM 175 N GLU A 11 3.483 -0.726 -14.609 1.00 64.44 N ATOM 176 CA GLU A 11 4.673 0.036 -14.249 1.00 40.12 C ATOM 177 C GLU A 11 5.723 -0.039 -15.354 1.00 73.33 C ATOM 178 O GLU A 11 6.368 -1.070 -15.542 1.00 41.54 O ATOM 179 CB GLU A 11 5.261 -0.484 -12.936 1.00 30.12 C ATOM 180 CG GLU A 11 5.384 0.582 -11.860 1.00 33.53 C ATOM 181 CD GLU A 11 4.064 0.870 -11.171 1.00 53.24 C ATOM 182 OE1 GLU A 11 3.763 0.203 -10.160 1.00 2.25 O ATOM 183 OE2 GLU A 11 3.331 1.764 -11.645 1.00 43.13 O ATOM 0 H GLU A 11 3.177 -1.392 -13.899 1.00 64.44 H new ATOM 0 HA GLU A 11 4.380 1.078 -14.120 1.00 40.12 H new ATOM 0 HB2 GLU A 11 4.635 -1.294 -12.563 1.00 30.12 H new ATOM 0 HB3 GLU A 11 6.247 -0.907 -13.131 1.00 30.12 H new ATOM 0 HG2 GLU A 11 6.115 0.261 -11.118 1.00 33.53 H new ATOM 0 HG3 GLU A 11 5.765 1.501 -12.306 1.00 33.53 H new ATOM 190 N ASN A 12 5.887 1.060 -16.083 1.00 14.44 N ATOM 191 CA ASN A 12 6.857 1.119 -17.170 1.00 13.30 C ATOM 192 C ASN A 12 7.768 2.334 -17.020 1.00 64.54 C ATOM 193 O ASN A 12 8.972 2.253 -17.267 1.00 13.23 O ATOM 194 CB ASN A 12 6.138 1.170 -18.520 1.00 3.21 C ATOM 195 CG ASN A 12 5.408 -0.121 -18.835 1.00 53.20 C ATOM 196 OD1 ASN A 12 5.148 -0.933 -17.947 1.00 3.11 O ATOM 197 ND2 ASN A 12 5.072 -0.316 -20.105 1.00 43.20 N ATOM 0 H ASN A 12 5.361 1.922 -15.941 1.00 14.44 H new ATOM 0 HA ASN A 12 7.471 0.219 -17.126 1.00 13.30 H new ATOM 0 HB2 ASN A 12 5.426 1.996 -18.519 1.00 3.21 H new ATOM 0 HB3 ASN A 12 6.863 1.376 -19.307 1.00 3.21 H new ATOM 0 HD21 ASN A 12 4.578 -1.166 -20.377 1.00 43.20 H new ATOM 0 HD22 ASN A 12 5.308 0.384 -20.808 1.00 43.20 H new ATOM 204 N SER A 13 7.186 3.457 -16.614 1.00 42.45 N ATOM 205 CA SER A 13 7.945 4.690 -16.435 1.00 30.42 C ATOM 206 C SER A 13 7.743 5.252 -15.031 1.00 53.43 C ATOM 207 O SER A 13 8.311 6.285 -14.677 1.00 33.00 O ATOM 208 CB SER A 13 7.527 5.728 -17.478 1.00 71.40 C ATOM 209 OG SER A 13 8.647 6.456 -17.950 1.00 40.10 O ATOM 0 H SER A 13 6.192 3.539 -16.403 1.00 42.45 H new ATOM 0 HA SER A 13 9.002 4.460 -16.567 1.00 30.42 H new ATOM 0 HB2 SER A 13 7.034 5.231 -18.313 1.00 71.40 H new ATOM 0 HB3 SER A 13 6.801 6.414 -17.042 1.00 71.40 H new ATOM 0 HG SER A 13 8.354 7.112 -18.617 1.00 40.10 H new ATOM 215 N ALA A 14 6.929 4.565 -14.237 1.00 14.23 N ATOM 216 CA ALA A 14 6.652 4.994 -12.871 1.00 50.24 C ATOM 217 C ALA A 14 7.884 4.838 -11.987 1.00 1.24 C ATOM 218 O ALA A 14 7.989 5.467 -10.933 1.00 52.03 O ATOM 219 CB ALA A 14 5.484 4.206 -12.297 1.00 41.00 C ATOM 0 H ALA A 14 6.450 3.709 -14.516 1.00 14.23 H new ATOM 0 HA ALA A 14 6.386 6.051 -12.895 1.00 50.24 H new ATOM 0 HB1 ALA A 14 5.288 4.537 -11.277 1.00 41.00 H new ATOM 0 HB2 ALA A 14 4.597 4.372 -12.909 1.00 41.00 H new ATOM 0 HB3 ALA A 14 5.728 3.144 -12.294 1.00 41.00 H new ATOM 225 N LYS A 15 8.815 3.996 -12.420 1.00 64.44 N ATOM 226 CA LYS A 15 10.042 3.757 -11.669 1.00 34.54 C ATOM 227 C LYS A 15 11.047 4.880 -11.897 1.00 4.45 C ATOM 228 O LYS A 15 12.060 4.972 -11.202 1.00 13.23 O ATOM 229 CB LYS A 15 10.659 2.416 -12.073 1.00 32.32 C ATOM 230 CG LYS A 15 11.105 2.364 -13.524 1.00 4.44 C ATOM 231 CD LYS A 15 12.539 2.843 -13.683 1.00 53.21 C ATOM 232 CE LYS A 15 12.621 4.063 -14.588 1.00 4.12 C ATOM 233 NZ LYS A 15 13.243 3.738 -15.902 1.00 13.35 N ATOM 0 H LYS A 15 8.743 3.466 -13.289 1.00 64.44 H new ATOM 0 HA LYS A 15 9.790 3.729 -10.609 1.00 34.54 H new ATOM 0 HB2 LYS A 15 11.516 2.212 -11.431 1.00 32.32 H new ATOM 0 HB3 LYS A 15 9.932 1.623 -11.896 1.00 32.32 H new ATOM 0 HG2 LYS A 15 11.018 1.343 -13.896 1.00 4.44 H new ATOM 0 HG3 LYS A 15 10.444 2.982 -14.131 1.00 4.44 H new ATOM 0 HD2 LYS A 15 12.953 3.086 -12.705 1.00 53.21 H new ATOM 0 HD3 LYS A 15 13.148 2.040 -14.097 1.00 53.21 H new ATOM 0 HE2 LYS A 15 11.620 4.464 -14.749 1.00 4.12 H new ATOM 0 HE3 LYS A 15 13.201 4.843 -14.095 1.00 4.12 H new ATOM 0 HZ1 LYS A 15 13.281 4.595 -16.490 1.00 13.35 H new ATOM 0 HZ2 LYS A 15 14.207 3.379 -15.750 1.00 13.35 H new ATOM 0 HZ3 LYS A 15 12.676 3.012 -16.385 1.00 13.35 H new ATOM 247 N LYS A 16 10.762 5.735 -12.873 1.00 72.22 N ATOM 248 CA LYS A 16 11.639 6.855 -13.191 1.00 63.15 C ATOM 249 C LYS A 16 11.317 8.064 -12.318 1.00 63.54 C ATOM 250 O LYS A 16 12.214 8.798 -11.903 1.00 61.34 O ATOM 251 CB LYS A 16 11.506 7.230 -14.669 1.00 60.02 C ATOM 252 CG LYS A 16 12.049 8.610 -14.998 1.00 14.13 C ATOM 253 CD LYS A 16 10.949 9.659 -14.987 1.00 72.43 C ATOM 254 CE LYS A 16 10.042 9.527 -16.201 1.00 51.13 C ATOM 255 NZ LYS A 16 10.169 10.694 -17.118 1.00 22.03 N ATOM 0 H LYS A 16 9.929 5.673 -13.458 1.00 72.22 H new ATOM 0 HA LYS A 16 12.666 6.548 -12.991 1.00 63.15 H new ATOM 0 HB2 LYS A 16 12.031 6.489 -15.272 1.00 60.02 H new ATOM 0 HB3 LYS A 16 10.455 7.185 -14.953 1.00 60.02 H new ATOM 0 HG2 LYS A 16 12.819 8.881 -14.275 1.00 14.13 H new ATOM 0 HG3 LYS A 16 12.525 8.591 -15.978 1.00 14.13 H new ATOM 0 HD2 LYS A 16 10.358 9.558 -14.077 1.00 72.43 H new ATOM 0 HD3 LYS A 16 11.394 10.654 -14.970 1.00 72.43 H new ATOM 0 HE2 LYS A 16 10.288 8.613 -16.741 1.00 51.13 H new ATOM 0 HE3 LYS A 16 9.007 9.434 -15.873 1.00 51.13 H new ATOM 0 HZ1 LYS A 16 9.535 10.566 -17.933 1.00 22.03 H new ATOM 0 HZ2 LYS A 16 9.910 11.564 -16.611 1.00 22.03 H new ATOM 0 HZ3 LYS A 16 11.151 10.768 -17.452 1.00 22.03 H new ATOM 269 N ARG A 17 10.033 8.263 -12.042 1.00 54.04 N ATOM 270 CA ARG A 17 9.593 9.382 -11.218 1.00 41.52 C ATOM 271 C ARG A 17 10.048 9.205 -9.773 1.00 4.03 C ATOM 272 O ARG A 17 10.185 10.178 -9.031 1.00 45.30 O ATOM 273 CB ARG A 17 8.070 9.516 -11.272 1.00 21.32 C ATOM 274 CG ARG A 17 7.340 8.508 -10.399 1.00 15.40 C ATOM 275 CD ARG A 17 6.032 8.064 -11.036 1.00 10.32 C ATOM 276 NE ARG A 17 4.877 8.411 -10.212 1.00 73.43 N ATOM 277 CZ ARG A 17 4.331 9.622 -10.183 1.00 64.53 C ATOM 278 NH1 ARG A 17 4.834 10.596 -10.928 1.00 54.44 N ATOM 279 NH2 ARG A 17 3.281 9.859 -9.408 1.00 50.00 N ATOM 0 H ARG A 17 9.279 7.664 -12.377 1.00 54.04 H new ATOM 0 HA ARG A 17 10.045 10.291 -11.614 1.00 41.52 H new ATOM 0 HB2 ARG A 17 7.791 10.523 -10.961 1.00 21.32 H new ATOM 0 HB3 ARG A 17 7.739 9.397 -12.304 1.00 21.32 H new ATOM 0 HG2 ARG A 17 7.978 7.640 -10.232 1.00 15.40 H new ATOM 0 HG3 ARG A 17 7.139 8.949 -9.422 1.00 15.40 H new ATOM 0 HD2 ARG A 17 5.930 8.528 -12.017 1.00 10.32 H new ATOM 0 HD3 ARG A 17 6.054 6.986 -11.195 1.00 10.32 H new ATOM 0 HE ARG A 17 4.467 7.683 -9.626 1.00 73.43 H new ATOM 0 HH11 ARG A 17 5.641 10.417 -11.525 1.00 54.44 H new ATOM 0 HH12 ARG A 17 4.414 11.525 -10.905 1.00 54.44 H new ATOM 0 HH21 ARG A 17 2.892 9.111 -8.834 1.00 50.00 H new ATOM 0 HH22 ARG A 17 2.863 10.789 -9.386 1.00 50.00 H new ATOM 293 N ILE A 18 10.280 7.957 -9.380 1.00 4.11 N ATOM 294 CA ILE A 18 10.720 7.653 -8.024 1.00 65.21 C ATOM 295 C ILE A 18 12.242 7.614 -7.936 1.00 23.32 C ATOM 296 O ILE A 18 12.821 7.888 -6.884 1.00 74.43 O ATOM 297 CB ILE A 18 10.155 6.306 -7.537 1.00 75.35 C ATOM 298 CG1 ILE A 18 10.987 5.148 -8.092 1.00 74.34 C ATOM 299 CG2 ILE A 18 8.697 6.163 -7.950 1.00 42.33 C ATOM 300 CD1 ILE A 18 10.388 3.786 -7.816 1.00 54.52 C ATOM 0 H ILE A 18 10.171 7.140 -9.981 1.00 4.11 H new ATOM 0 HA ILE A 18 10.341 8.449 -7.384 1.00 65.21 H new ATOM 0 HB ILE A 18 10.209 6.278 -6.449 1.00 75.35 H new ATOM 0 HG12 ILE A 18 11.099 5.275 -9.169 1.00 74.34 H new ATOM 0 HG13 ILE A 18 11.987 5.190 -7.660 1.00 74.34 H new ATOM 0 HG21 ILE A 18 8.312 5.206 -7.599 1.00 42.33 H new ATOM 0 HG22 ILE A 18 8.113 6.972 -7.511 1.00 42.33 H new ATOM 0 HG23 ILE A 18 8.620 6.208 -9.036 1.00 42.33 H new ATOM 0 HD11 ILE A 18 11.031 3.014 -8.238 1.00 54.52 H new ATOM 0 HD12 ILE A 18 10.301 3.638 -6.740 1.00 54.52 H new ATOM 0 HD13 ILE A 18 9.400 3.724 -8.271 1.00 54.52 H new ATOM 312 N SER A 19 12.886 7.273 -9.048 1.00 54.10 N ATOM 313 CA SER A 19 14.341 7.196 -9.096 1.00 50.33 C ATOM 314 C SER A 19 14.966 8.567 -8.855 1.00 14.20 C ATOM 315 O SER A 19 16.157 8.676 -8.568 1.00 22.42 O ATOM 316 CB SER A 19 14.799 6.645 -10.448 1.00 41.30 C ATOM 317 OG SER A 19 14.634 7.609 -11.474 1.00 23.01 O ATOM 0 H SER A 19 12.423 7.046 -9.928 1.00 54.10 H new ATOM 0 HA SER A 19 14.671 6.522 -8.306 1.00 50.33 H new ATOM 0 HB2 SER A 19 15.846 6.349 -10.388 1.00 41.30 H new ATOM 0 HB3 SER A 19 14.228 5.749 -10.691 1.00 41.30 H new ATOM 0 HG SER A 19 13.752 8.027 -11.391 1.00 23.01 H new ATOM 323 N GLU A 20 14.151 9.611 -8.974 1.00 61.01 N ATOM 324 CA GLU A 20 14.624 10.975 -8.770 1.00 12.22 C ATOM 325 C GLU A 20 14.631 11.332 -7.286 1.00 50.11 C ATOM 326 O GLU A 20 15.610 11.870 -6.771 1.00 11.14 O ATOM 327 CB GLU A 20 13.745 11.964 -9.539 1.00 60.32 C ATOM 328 CG GLU A 20 14.534 13.028 -10.283 1.00 11.31 C ATOM 329 CD GLU A 20 13.697 14.248 -10.617 1.00 31.13 C ATOM 330 OE1 GLU A 20 12.481 14.229 -10.335 1.00 74.31 O ATOM 331 OE2 GLU A 20 14.259 15.222 -11.160 1.00 23.03 O ATOM 0 H GLU A 20 13.161 9.538 -9.210 1.00 61.01 H new ATOM 0 HA GLU A 20 15.645 11.038 -9.147 1.00 12.22 H new ATOM 0 HB2 GLU A 20 13.131 11.413 -10.252 1.00 60.32 H new ATOM 0 HB3 GLU A 20 13.064 12.450 -8.841 1.00 60.32 H new ATOM 0 HG2 GLU A 20 15.387 13.332 -9.677 1.00 11.31 H new ATOM 0 HG3 GLU A 20 14.932 12.602 -11.204 1.00 11.31 H new ATOM 338 N GLY A 21 13.530 11.029 -6.605 1.00 21.50 N ATOM 339 CA GLY A 21 13.429 11.325 -5.188 1.00 23.31 C ATOM 340 C GLY A 21 14.150 10.304 -4.330 1.00 12.05 C ATOM 341 O GLY A 21 14.728 10.648 -3.298 1.00 43.24 O ATOM 0 H GLY A 21 12.706 10.584 -7.009 1.00 21.50 H new ATOM 0 HA2 GLY A 21 13.844 12.314 -4.996 1.00 23.31 H new ATOM 0 HA3 GLY A 21 12.378 11.359 -4.901 1.00 23.31 H new ATOM 345 N ILE A 22 14.114 9.045 -4.754 1.00 11.50 N ATOM 346 CA ILE A 22 14.768 7.972 -4.016 1.00 41.02 C ATOM 347 C ILE A 22 16.284 8.044 -4.170 1.00 34.24 C ATOM 348 O ILE A 22 17.027 7.523 -3.339 1.00 1.23 O ATOM 349 CB ILE A 22 14.281 6.588 -4.485 1.00 51.31 C ATOM 350 CG1 ILE A 22 12.772 6.454 -4.268 1.00 43.21 C ATOM 351 CG2 ILE A 22 15.028 5.486 -3.749 1.00 14.35 C ATOM 352 CD1 ILE A 22 12.191 5.179 -4.838 1.00 12.31 C ATOM 0 H ILE A 22 13.639 8.743 -5.605 1.00 11.50 H new ATOM 0 HA ILE A 22 14.505 8.104 -2.967 1.00 41.02 H new ATOM 0 HB ILE A 22 14.486 6.489 -5.551 1.00 51.31 H new ATOM 0 HG12 ILE A 22 12.562 6.494 -3.199 1.00 43.21 H new ATOM 0 HG13 ILE A 22 12.270 7.308 -4.723 1.00 43.21 H new ATOM 0 HG21 ILE A 22 14.673 4.514 -4.091 1.00 14.35 H new ATOM 0 HG22 ILE A 22 16.096 5.573 -3.950 1.00 14.35 H new ATOM 0 HG23 ILE A 22 14.852 5.580 -2.677 1.00 14.35 H new ATOM 0 HD11 ILE A 22 11.118 5.151 -4.648 1.00 12.31 H new ATOM 0 HD12 ILE A 22 12.370 5.146 -5.913 1.00 12.31 H new ATOM 0 HD13 ILE A 22 12.666 4.319 -4.365 1.00 12.31 H new ATOM 364 N ALA A 23 16.735 8.694 -5.237 1.00 54.13 N ATOM 365 CA ALA A 23 18.162 8.838 -5.498 1.00 35.31 C ATOM 366 C ALA A 23 18.805 9.805 -4.510 1.00 64.31 C ATOM 367 O ALA A 23 19.946 9.609 -4.090 1.00 43.32 O ATOM 368 CB ALA A 23 18.392 9.308 -6.926 1.00 44.04 C ATOM 0 H ALA A 23 16.133 9.130 -5.935 1.00 54.13 H new ATOM 0 HA ALA A 23 18.631 7.863 -5.369 1.00 35.31 H new ATOM 0 HB1 ALA A 23 19.462 9.411 -7.107 1.00 44.04 H new ATOM 0 HB2 ALA A 23 17.975 8.579 -7.621 1.00 44.04 H new ATOM 0 HB3 ALA A 23 17.904 10.271 -7.075 1.00 44.04 H new ATOM 374 N ILE A 24 18.068 10.847 -4.144 1.00 13.33 N ATOM 375 CA ILE A 24 18.568 11.844 -3.205 1.00 35.01 C ATOM 376 C ILE A 24 18.237 11.459 -1.767 1.00 12.21 C ATOM 377 O ILE A 24 18.974 11.791 -0.839 1.00 43.45 O ATOM 378 CB ILE A 24 17.982 13.238 -3.499 1.00 23.20 C ATOM 379 CG1 ILE A 24 16.459 13.214 -3.362 1.00 15.50 C ATOM 380 CG2 ILE A 24 18.387 13.699 -4.891 1.00 4.41 C ATOM 381 CD1 ILE A 24 15.809 14.559 -3.606 1.00 62.30 C ATOM 0 H ILE A 24 17.122 11.024 -4.483 1.00 13.33 H new ATOM 0 HA ILE A 24 19.650 11.880 -3.329 1.00 35.01 H new ATOM 0 HB ILE A 24 18.382 13.945 -2.772 1.00 23.20 H new ATOM 0 HG12 ILE A 24 16.050 12.489 -4.066 1.00 15.50 H new ATOM 0 HG13 ILE A 24 16.198 12.869 -2.362 1.00 15.50 H new ATOM 0 HG21 ILE A 24 17.966 14.685 -5.085 1.00 4.41 H new ATOM 0 HG22 ILE A 24 19.474 13.750 -4.956 1.00 4.41 H new ATOM 0 HG23 ILE A 24 18.012 12.993 -5.632 1.00 4.41 H new ATOM 0 HD11 ILE A 24 14.729 14.467 -3.492 1.00 62.30 H new ATOM 0 HD12 ILE A 24 16.190 15.283 -2.886 1.00 62.30 H new ATOM 0 HD13 ILE A 24 16.040 14.897 -4.616 1.00 62.30 H new ATOM 393 N ALA A 25 17.124 10.755 -1.590 1.00 13.14 N ATOM 394 CA ALA A 25 16.697 10.321 -0.265 1.00 40.20 C ATOM 395 C ALA A 25 17.707 9.357 0.349 1.00 52.34 C ATOM 396 O ALA A 25 17.955 9.388 1.554 1.00 13.24 O ATOM 397 CB ALA A 25 15.323 9.672 -0.339 1.00 52.35 C ATOM 0 H ALA A 25 16.502 10.473 -2.347 1.00 13.14 H new ATOM 0 HA ALA A 25 16.637 11.200 0.376 1.00 40.20 H new ATOM 0 HB1 ALA A 25 15.017 9.353 0.657 1.00 52.35 H new ATOM 0 HB2 ALA A 25 14.601 10.391 -0.727 1.00 52.35 H new ATOM 0 HB3 ALA A 25 15.365 8.806 -1.000 1.00 52.35 H new ATOM 403 N ILE A 26 18.286 8.502 -0.488 1.00 15.52 N ATOM 404 CA ILE A 26 19.269 7.530 -0.027 1.00 15.04 C ATOM 405 C ILE A 26 20.681 8.100 -0.097 1.00 50.33 C ATOM 406 O ILE A 26 21.552 7.724 0.686 1.00 21.02 O ATOM 407 CB ILE A 26 19.209 6.233 -0.855 1.00 34.14 C ATOM 408 CG1 ILE A 26 17.813 5.611 -0.768 1.00 65.30 C ATOM 409 CG2 ILE A 26 20.264 5.248 -0.374 1.00 3.50 C ATOM 410 CD1 ILE A 26 17.505 4.658 -1.902 1.00 3.01 C ATOM 0 H ILE A 26 18.091 8.463 -1.488 1.00 15.52 H new ATOM 0 HA ILE A 26 19.024 7.301 1.010 1.00 15.04 H new ATOM 0 HB ILE A 26 19.415 6.475 -1.898 1.00 34.14 H new ATOM 0 HG12 ILE A 26 17.719 5.079 0.179 1.00 65.30 H new ATOM 0 HG13 ILE A 26 17.069 6.407 -0.761 1.00 65.30 H new ATOM 0 HG21 ILE A 26 20.209 4.336 -0.969 1.00 3.50 H new ATOM 0 HG22 ILE A 26 21.253 5.693 -0.482 1.00 3.50 H new ATOM 0 HG23 ILE A 26 20.087 5.008 0.674 1.00 3.50 H new ATOM 0 HD11 ILE A 26 16.500 4.255 -1.776 1.00 3.01 H new ATOM 0 HD12 ILE A 26 17.566 5.190 -2.851 1.00 3.01 H new ATOM 0 HD13 ILE A 26 18.227 3.841 -1.897 1.00 3.01 H new ATOM 422 N GLN A 27 20.899 9.011 -1.040 1.00 50.23 N ATOM 423 CA GLN A 27 22.206 9.634 -1.212 1.00 51.42 C ATOM 424 C GLN A 27 22.672 10.289 0.084 1.00 32.43 C ATOM 425 O GLN A 27 23.870 10.439 0.320 1.00 52.32 O ATOM 426 CB GLN A 27 22.155 10.675 -2.333 1.00 20.44 C ATOM 427 CG GLN A 27 23.408 11.531 -2.425 1.00 74.01 C ATOM 428 CD GLN A 27 23.849 11.767 -3.856 1.00 52.11 C ATOM 429 OE1 GLN A 27 24.072 10.822 -4.613 1.00 73.11 O ATOM 430 NE2 GLN A 27 23.977 13.033 -4.235 1.00 42.30 N ATOM 0 H GLN A 27 20.188 9.334 -1.696 1.00 50.23 H new ATOM 0 HA GLN A 27 22.919 8.855 -1.481 1.00 51.42 H new ATOM 0 HB2 GLN A 27 22.002 10.165 -3.284 1.00 20.44 H new ATOM 0 HB3 GLN A 27 21.293 11.323 -2.177 1.00 20.44 H new ATOM 0 HG2 GLN A 27 23.224 12.491 -1.942 1.00 74.01 H new ATOM 0 HG3 GLN A 27 24.215 11.047 -1.875 1.00 74.01 H new ATOM 0 HE21 GLN A 27 23.782 13.785 -3.574 1.00 42.30 H new ATOM 0 HE22 GLN A 27 24.271 13.253 -5.187 1.00 42.30 H new ATOM 439 N GLY A 28 21.715 10.676 0.923 1.00 45.31 N ATOM 440 CA GLY A 28 22.048 11.310 2.185 1.00 10.52 C ATOM 441 C GLY A 28 21.185 10.815 3.328 1.00 34.12 C ATOM 442 O GLY A 28 21.044 11.490 4.347 1.00 73.10 O ATOM 0 H GLY A 28 20.716 10.562 0.751 1.00 45.31 H new ATOM 0 HA2 GLY A 28 23.096 11.122 2.417 1.00 10.52 H new ATOM 0 HA3 GLY A 28 21.932 12.389 2.087 1.00 10.52 H new ATOM 446 N GLY A 29 20.603 9.631 3.159 1.00 51.24 N ATOM 447 CA GLY A 29 19.754 9.067 4.192 1.00 63.12 C ATOM 448 C GLY A 29 20.522 8.735 5.456 1.00 65.34 C ATOM 449 O GLY A 29 20.393 9.405 6.480 1.00 25.23 O ATOM 0 H GLY A 29 20.705 9.053 2.325 1.00 51.24 H new ATOM 0 HA2 GLY A 29 18.958 9.773 4.429 1.00 63.12 H new ATOM 0 HA3 GLY A 29 19.277 8.163 3.813 1.00 63.12 H new ATOM 453 N PRO A 30 21.343 7.675 5.393 1.00 51.42 N ATOM 454 CA PRO A 30 22.150 7.231 6.533 1.00 61.31 C ATOM 455 C PRO A 30 23.275 8.206 6.862 1.00 31.04 C ATOM 456 O PRO A 30 23.793 8.216 7.979 1.00 1.11 O ATOM 457 CB PRO A 30 22.724 5.892 6.061 1.00 51.44 C ATOM 458 CG PRO A 30 22.736 5.989 4.574 1.00 21.00 C ATOM 459 CD PRO A 30 21.546 6.831 4.204 1.00 63.31 C ATOM 0 HA PRO A 30 21.560 7.160 7.447 1.00 61.31 H new ATOM 0 HB2 PRO A 30 23.727 5.730 6.455 1.00 51.44 H new ATOM 0 HB3 PRO A 30 22.110 5.057 6.398 1.00 51.44 H new ATOM 0 HG2 PRO A 30 23.661 6.444 4.220 1.00 21.00 H new ATOM 0 HG3 PRO A 30 22.672 5.001 4.118 1.00 21.00 H new ATOM 0 HD2 PRO A 30 21.739 7.430 3.314 1.00 63.31 H new ATOM 0 HD3 PRO A 30 20.670 6.218 3.992 1.00 63.31 H new ATOM 467 N ARG A 31 23.648 9.025 5.884 1.00 35.31 N ATOM 468 CA ARG A 31 24.712 10.003 6.071 1.00 52.53 C ATOM 469 C ARG A 31 24.134 11.389 6.344 1.00 3.12 C ATOM 470 O ARG A 31 24.524 12.057 7.302 1.00 23.22 O ATOM 471 CB ARG A 31 25.614 10.050 4.836 1.00 75.33 C ATOM 472 CG ARG A 31 26.780 11.014 4.969 1.00 4.54 C ATOM 473 CD ARG A 31 26.534 12.298 4.191 1.00 24.51 C ATOM 474 NE ARG A 31 26.422 12.054 2.755 1.00 23.15 N ATOM 475 CZ ARG A 31 25.983 12.959 1.889 1.00 42.55 C ATOM 476 NH1 ARG A 31 25.617 14.162 2.309 1.00 4.44 N ATOM 477 NH2 ARG A 31 25.910 12.663 0.597 1.00 32.33 N ATOM 0 H ARG A 31 23.229 9.030 4.954 1.00 35.31 H new ATOM 0 HA ARG A 31 25.304 9.698 6.934 1.00 52.53 H new ATOM 0 HB2 ARG A 31 26.001 9.050 4.641 1.00 75.33 H new ATOM 0 HB3 ARG A 31 25.016 10.334 3.970 1.00 75.33 H new ATOM 0 HG2 ARG A 31 26.940 11.250 6.021 1.00 4.54 H new ATOM 0 HG3 ARG A 31 27.691 10.537 4.607 1.00 4.54 H new ATOM 0 HD2 ARG A 31 25.620 12.771 4.551 1.00 24.51 H new ATOM 0 HD3 ARG A 31 27.349 12.997 4.378 1.00 24.51 H new ATOM 0 HE ARG A 31 26.696 11.138 2.399 1.00 23.15 H new ATOM 0 HH11 ARG A 31 25.672 14.395 3.301 1.00 4.44 H new ATOM 0 HH12 ARG A 31 25.280 14.855 1.641 1.00 4.44 H new ATOM 0 HH21 ARG A 31 26.191 11.739 0.269 1.00 32.33 H new ATOM 0 HH22 ARG A 31 25.572 13.359 -0.067 1.00 32.33 H new TER 491 ARG A 31