USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 462 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 Set 1.1: A 46 ASN : amide:sc= 0.0723 K(o=0.13,f=-7.5!) USER MOD Set 1.2: A 47 SER OG : rot -56:sc= 0.0581 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 162:sc= -1.68 USER MOD Single : A 19 GLN : amide:sc=-8.03e-05 X(o=-8e-05,f=-0.04) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= -0.31 K(o=-0.31,f=-2.8!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 177:sc= 0 (180deg=-0.0197) USER MOD Single : A 49 ASN : amide:sc= -2.34! C(o=-2.3!,f=-2.1!) USER MOD Single : A 50 LYS NZ :NH3+ 160:sc= 0.00332 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.093) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N VAL A 8 1.932 -7.511 5.147 1.00 20.44 N ATOM 93 CA VAL A 8 1.278 -7.427 3.847 1.00 72.32 C ATOM 94 C VAL A 8 1.930 -6.361 2.973 1.00 21.41 C ATOM 95 O VAL A 8 2.412 -5.343 3.470 1.00 25.33 O ATOM 96 CB VAL A 8 -0.222 -7.107 3.993 1.00 25.34 C ATOM 97 CG1 VAL A 8 -0.869 -6.946 2.626 1.00 51.20 C ATOM 98 CG2 VAL A 8 -0.921 -8.193 4.798 1.00 54.43 C ATOM 0 HA VAL A 8 1.390 -8.402 3.372 1.00 72.32 H new ATOM 0 HB VAL A 8 -0.325 -6.164 4.530 1.00 25.34 H new ATOM 0 HG11 VAL A 8 -1.928 -6.720 2.749 1.00 51.20 H new ATOM 0 HG12 VAL A 8 -0.385 -6.131 2.088 1.00 51.20 H new ATOM 0 HG13 VAL A 8 -0.758 -7.871 2.060 1.00 51.20 H new ATOM 0 HG21 VAL A 8 -1.980 -7.952 4.892 1.00 54.43 H new ATOM 0 HG22 VAL A 8 -0.811 -9.151 4.289 1.00 54.43 H new ATOM 0 HG23 VAL A 8 -0.474 -8.255 5.790 1.00 54.43 H new ATOM 108 N VAL A 9 1.942 -6.602 1.666 1.00 25.40 N ATOM 109 CA VAL A 9 2.533 -5.663 0.720 1.00 22.32 C ATOM 110 C VAL A 9 1.564 -5.338 -0.411 1.00 33.20 C ATOM 111 O VAL A 9 0.859 -6.215 -0.911 1.00 43.35 O ATOM 112 CB VAL A 9 3.838 -6.218 0.119 1.00 24.52 C ATOM 113 CG1 VAL A 9 5.047 -5.573 0.778 1.00 21.52 C ATOM 114 CG2 VAL A 9 3.888 -7.733 0.261 1.00 73.32 C ATOM 0 H VAL A 9 1.549 -7.440 1.238 1.00 25.40 H new ATOM 0 HA VAL A 9 2.756 -4.753 1.276 1.00 22.32 H new ATOM 0 HB VAL A 9 3.860 -5.974 -0.943 1.00 24.52 H new ATOM 0 HG11 VAL A 9 5.959 -5.978 0.340 1.00 21.52 H new ATOM 0 HG12 VAL A 9 5.016 -4.495 0.620 1.00 21.52 H new ATOM 0 HG13 VAL A 9 5.034 -5.783 1.847 1.00 21.52 H new ATOM 0 HG21 VAL A 9 4.817 -8.108 -0.169 1.00 73.32 H new ATOM 0 HG22 VAL A 9 3.842 -8.001 1.316 1.00 73.32 H new ATOM 0 HG23 VAL A 9 3.041 -8.176 -0.263 1.00 73.32 H new ATOM 124 N VAL A 10 1.532 -4.070 -0.810 1.00 14.33 N ATOM 125 CA VAL A 10 0.650 -3.629 -1.883 1.00 54.43 C ATOM 126 C VAL A 10 1.411 -2.801 -2.914 1.00 75.33 C ATOM 127 O VAL A 10 2.252 -1.974 -2.563 1.00 1.32 O ATOM 128 CB VAL A 10 -0.524 -2.795 -1.337 1.00 64.22 C ATOM 129 CG1 VAL A 10 -1.054 -3.400 -0.046 1.00 21.51 C ATOM 130 CG2 VAL A 10 -0.098 -1.351 -1.122 1.00 74.03 C ATOM 0 H VAL A 10 2.107 -3.331 -0.406 1.00 14.33 H new ATOM 0 HA VAL A 10 0.257 -4.527 -2.360 1.00 54.43 H new ATOM 0 HB VAL A 10 -1.328 -2.807 -2.073 1.00 64.22 H new ATOM 0 HG11 VAL A 10 -1.883 -2.797 0.325 1.00 21.51 H new ATOM 0 HG12 VAL A 10 -1.400 -4.416 -0.236 1.00 21.51 H new ATOM 0 HG13 VAL A 10 -0.259 -3.421 0.699 1.00 21.51 H new ATOM 0 HG21 VAL A 10 -0.940 -0.777 -0.736 1.00 74.03 H new ATOM 0 HG22 VAL A 10 0.723 -1.317 -0.406 1.00 74.03 H new ATOM 0 HG23 VAL A 10 0.229 -0.923 -2.070 1.00 74.03 H new ATOM 140 N VAL A 11 1.107 -3.028 -4.188 1.00 12.15 N ATOM 141 CA VAL A 11 1.760 -2.303 -5.270 1.00 61.13 C ATOM 142 C VAL A 11 0.811 -1.294 -5.908 1.00 23.03 C ATOM 143 O VAL A 11 -0.386 -1.552 -6.041 1.00 51.54 O ATOM 144 CB VAL A 11 2.277 -3.264 -6.358 1.00 73.32 C ATOM 145 CG1 VAL A 11 1.129 -4.068 -6.949 1.00 24.03 C ATOM 146 CG2 VAL A 11 3.012 -2.493 -7.444 1.00 54.51 C ATOM 0 H VAL A 11 0.412 -3.709 -4.495 1.00 12.15 H new ATOM 0 HA VAL A 11 2.606 -1.774 -4.831 1.00 61.13 H new ATOM 0 HB VAL A 11 2.979 -3.960 -5.899 1.00 73.32 H new ATOM 0 HG11 VAL A 11 1.513 -4.741 -7.716 1.00 24.03 H new ATOM 0 HG12 VAL A 11 0.649 -4.650 -6.162 1.00 24.03 H new ATOM 0 HG13 VAL A 11 0.401 -3.390 -7.394 1.00 24.03 H new ATOM 0 HG21 VAL A 11 3.370 -3.187 -8.204 1.00 54.51 H new ATOM 0 HG22 VAL A 11 2.334 -1.773 -7.901 1.00 54.51 H new ATOM 0 HG23 VAL A 11 3.859 -1.966 -7.006 1.00 54.51 H new ATOM 156 N ALA A 12 1.353 -0.146 -6.301 1.00 32.44 N ATOM 157 CA ALA A 12 0.554 0.900 -6.927 1.00 11.34 C ATOM 158 C ALA A 12 0.545 0.750 -8.444 1.00 1.23 C ATOM 159 O ALA A 12 1.560 0.405 -9.051 1.00 31.11 O ATOM 160 CB ALA A 12 1.082 2.272 -6.532 1.00 65.34 C ATOM 0 H ALA A 12 2.341 0.083 -6.197 1.00 32.44 H new ATOM 0 HA ALA A 12 -0.472 0.802 -6.574 1.00 11.34 H new ATOM 0 HB1 ALA A 12 0.477 3.045 -7.006 1.00 65.34 H new ATOM 0 HB2 ALA A 12 1.030 2.384 -5.449 1.00 65.34 H new ATOM 0 HB3 ALA A 12 2.117 2.371 -6.858 1.00 65.34 H new ATOM 166 N LYS A 13 -0.606 1.011 -9.052 1.00 22.31 N ATOM 167 CA LYS A 13 -0.749 0.906 -10.500 1.00 24.44 C ATOM 168 C LYS A 13 -0.769 2.287 -11.147 1.00 22.45 C ATOM 169 O LYS A 13 -0.650 2.415 -12.365 1.00 23.15 O ATOM 170 CB LYS A 13 -2.030 0.146 -10.853 1.00 41.34 C ATOM 171 CG LYS A 13 -3.278 0.727 -10.211 1.00 71.42 C ATOM 172 CD LYS A 13 -4.490 -0.158 -10.448 1.00 20.45 C ATOM 173 CE LYS A 13 -4.707 -0.423 -11.929 1.00 43.23 C ATOM 174 NZ LYS A 13 -6.040 -1.030 -12.195 1.00 63.24 N ATOM 0 H LYS A 13 -1.455 1.297 -8.565 1.00 22.31 H new ATOM 0 HA LYS A 13 0.110 0.357 -10.886 1.00 24.44 H new ATOM 0 HB2 LYS A 13 -2.155 0.145 -11.936 1.00 41.34 H new ATOM 0 HB3 LYS A 13 -1.923 -0.894 -10.544 1.00 41.34 H new ATOM 0 HG2 LYS A 13 -3.116 0.845 -9.140 1.00 71.42 H new ATOM 0 HG3 LYS A 13 -3.467 1.721 -10.616 1.00 71.42 H new ATOM 0 HD2 LYS A 13 -4.358 -1.105 -9.924 1.00 20.45 H new ATOM 0 HD3 LYS A 13 -5.377 0.318 -10.029 1.00 20.45 H new ATOM 0 HE2 LYS A 13 -4.617 0.512 -12.482 1.00 43.23 H new ATOM 0 HE3 LYS A 13 -3.925 -1.088 -12.297 1.00 43.23 H new ATOM 0 HZ1 LYS A 13 -6.149 -1.195 -13.216 1.00 63.24 H new ATOM 0 HZ2 LYS A 13 -6.117 -1.935 -11.688 1.00 63.24 H new ATOM 0 HZ3 LYS A 13 -6.787 -0.385 -11.867 1.00 63.24 H new ATOM 188 N PHE A 14 -0.921 3.319 -10.322 1.00 62.12 N ATOM 189 CA PHE A 14 -0.957 4.691 -10.814 1.00 45.11 C ATOM 190 C PHE A 14 -0.241 5.633 -9.851 1.00 23.11 C ATOM 191 O PHE A 14 0.218 5.218 -8.787 1.00 4.33 O ATOM 192 CB PHE A 14 -2.403 5.147 -11.012 1.00 33.44 C ATOM 193 CG PHE A 14 -3.188 4.268 -11.943 1.00 41.42 C ATOM 194 CD1 PHE A 14 -2.695 3.954 -13.199 1.00 5.34 C ATOM 195 CD2 PHE A 14 -4.418 3.756 -11.563 1.00 73.41 C ATOM 196 CE1 PHE A 14 -3.415 3.145 -14.058 1.00 44.15 C ATOM 197 CE2 PHE A 14 -5.143 2.948 -12.418 1.00 1.53 C ATOM 198 CZ PHE A 14 -4.639 2.641 -13.667 1.00 23.13 C ATOM 0 H PHE A 14 -1.021 3.231 -9.311 1.00 62.12 H new ATOM 0 HA PHE A 14 -0.441 4.720 -11.773 1.00 45.11 H new ATOM 0 HB2 PHE A 14 -2.903 5.174 -10.044 1.00 33.44 H new ATOM 0 HB3 PHE A 14 -2.404 6.166 -11.400 1.00 33.44 H new ATOM 0 HD1 PHE A 14 -1.738 4.345 -13.510 1.00 5.34 H new ATOM 0 HD2 PHE A 14 -4.815 3.991 -10.587 1.00 73.41 H new ATOM 0 HE1 PHE A 14 -3.020 2.907 -15.035 1.00 44.15 H new ATOM 0 HE2 PHE A 14 -6.102 2.557 -12.110 1.00 1.53 H new ATOM 0 HZ PHE A 14 -5.202 2.008 -14.337 1.00 23.13 H new ATOM 208 N ASP A 15 -0.150 6.903 -10.231 1.00 24.41 N ATOM 209 CA ASP A 15 0.509 7.904 -9.402 1.00 71.54 C ATOM 210 C ASP A 15 -0.513 8.697 -8.592 1.00 22.25 C ATOM 211 O ASP A 15 -1.573 9.063 -9.100 1.00 34.34 O ATOM 212 CB ASP A 15 1.335 8.853 -10.271 1.00 53.20 C ATOM 213 CG ASP A 15 0.539 10.059 -10.731 1.00 20.00 C ATOM 214 OD1 ASP A 15 0.585 11.099 -10.041 1.00 73.12 O ATOM 215 OD2 ASP A 15 -0.130 9.962 -11.781 1.00 72.11 O ATOM 0 H ASP A 15 -0.525 7.263 -11.109 1.00 24.41 H new ATOM 0 HA ASP A 15 1.173 7.387 -8.710 1.00 71.54 H new ATOM 0 HB2 ASP A 15 2.206 9.189 -9.709 1.00 53.20 H new ATOM 0 HB3 ASP A 15 1.706 8.313 -11.142 1.00 53.20 H new ATOM 221 N TYR A 16 -0.188 8.955 -7.331 1.00 53.43 N ATOM 222 CA TYR A 16 -1.078 9.700 -6.449 1.00 73.43 C ATOM 223 C TYR A 16 -0.290 10.656 -5.559 1.00 12.33 C ATOM 224 O TYR A 16 0.855 10.384 -5.197 1.00 72.23 O ATOM 225 CB TYR A 16 -1.897 8.739 -5.586 1.00 13.23 C ATOM 226 CG TYR A 16 -2.403 9.359 -4.302 1.00 61.24 C ATOM 227 CD1 TYR A 16 -3.598 10.069 -4.275 1.00 42.22 C ATOM 228 CD2 TYR A 16 -1.687 9.237 -3.118 1.00 73.20 C ATOM 229 CE1 TYR A 16 -4.064 10.638 -3.106 1.00 31.24 C ATOM 230 CE2 TYR A 16 -2.146 9.801 -1.944 1.00 74.32 C ATOM 231 CZ TYR A 16 -3.335 10.501 -1.943 1.00 24.00 C ATOM 232 OH TYR A 16 -3.796 11.065 -0.776 1.00 54.33 O ATOM 0 H TYR A 16 0.686 8.659 -6.896 1.00 53.43 H new ATOM 0 HA TYR A 16 -1.755 10.287 -7.070 1.00 73.43 H new ATOM 0 HB2 TYR A 16 -2.747 8.378 -6.165 1.00 13.23 H new ATOM 0 HB3 TYR A 16 -1.285 7.870 -5.344 1.00 13.23 H new ATOM 0 HD1 TYR A 16 -4.172 10.177 -5.184 1.00 42.22 H new ATOM 0 HD2 TYR A 16 -0.755 8.691 -3.116 1.00 73.20 H new ATOM 0 HE1 TYR A 16 -4.994 11.187 -3.102 1.00 31.24 H new ATOM 0 HE2 TYR A 16 -1.578 9.695 -1.032 1.00 74.32 H new ATOM 0 HH TYR A 16 -3.343 10.651 -0.012 1.00 54.33 H new ATOM 242 N VAL A 17 -0.912 11.777 -5.209 1.00 52.52 N ATOM 243 CA VAL A 17 -0.270 12.775 -4.360 1.00 22.31 C ATOM 244 C VAL A 17 -0.958 12.864 -3.002 1.00 60.13 C ATOM 245 O VAL A 17 -2.071 13.377 -2.891 1.00 24.52 O ATOM 246 CB VAL A 17 -0.280 14.165 -5.021 1.00 71.22 C ATOM 247 CG1 VAL A 17 0.330 15.203 -4.091 1.00 3.01 C ATOM 248 CG2 VAL A 17 0.458 14.129 -6.350 1.00 64.21 C ATOM 0 H VAL A 17 -1.860 12.017 -5.500 1.00 52.52 H new ATOM 0 HA VAL A 17 0.763 12.456 -4.221 1.00 22.31 H new ATOM 0 HB VAL A 17 -1.315 14.448 -5.214 1.00 71.22 H new ATOM 0 HG11 VAL A 17 0.314 16.179 -4.575 1.00 3.01 H new ATOM 0 HG12 VAL A 17 -0.246 15.247 -3.167 1.00 3.01 H new ATOM 0 HG13 VAL A 17 1.360 14.927 -3.864 1.00 3.01 H new ATOM 0 HG21 VAL A 17 0.441 15.120 -6.803 1.00 64.21 H new ATOM 0 HG22 VAL A 17 1.491 13.824 -6.184 1.00 64.21 H new ATOM 0 HG23 VAL A 17 -0.028 13.417 -7.017 1.00 64.21 H new ATOM 258 N ALA A 18 -0.287 12.362 -1.970 1.00 44.22 N ATOM 259 CA ALA A 18 -0.831 12.388 -0.619 1.00 61.33 C ATOM 260 C ALA A 18 -1.372 13.771 -0.271 1.00 0.34 C ATOM 261 O ALA A 18 -0.654 14.607 0.277 1.00 31.23 O ATOM 262 CB ALA A 18 0.229 11.965 0.386 1.00 41.44 C ATOM 0 H ALA A 18 0.635 11.932 -2.045 1.00 44.22 H new ATOM 0 HA ALA A 18 -1.660 11.681 -0.575 1.00 61.33 H new ATOM 0 HB1 ALA A 18 -0.192 11.989 1.391 1.00 41.44 H new ATOM 0 HB2 ALA A 18 0.564 10.953 0.157 1.00 41.44 H new ATOM 0 HB3 ALA A 18 1.076 12.649 0.331 1.00 41.44 H new ATOM 268 N GLN A 19 -2.640 14.005 -0.594 1.00 4.02 N ATOM 269 CA GLN A 19 -3.274 15.287 -0.317 1.00 73.34 C ATOM 270 C GLN A 19 -2.982 15.742 1.110 1.00 65.42 C ATOM 271 O GLN A 19 -2.353 16.777 1.323 1.00 74.35 O ATOM 272 CB GLN A 19 -4.786 15.189 -0.534 1.00 54.31 C ATOM 273 CG GLN A 19 -5.313 16.153 -1.585 1.00 3.25 C ATOM 274 CD GLN A 19 -4.893 15.769 -2.990 1.00 42.42 C ATOM 275 OE1 GLN A 19 -5.098 14.635 -3.425 1.00 20.32 O ATOM 276 NE2 GLN A 19 -4.300 16.714 -3.711 1.00 75.20 N ATOM 0 H GLN A 19 -3.248 13.323 -1.048 1.00 4.02 H new ATOM 0 HA GLN A 19 -2.862 16.024 -1.006 1.00 73.34 H new ATOM 0 HB2 GLN A 19 -5.037 14.170 -0.829 1.00 54.31 H new ATOM 0 HB3 GLN A 19 -5.294 15.382 0.411 1.00 54.31 H new ATOM 0 HG2 GLN A 19 -6.401 16.185 -1.531 1.00 3.25 H new ATOM 0 HG3 GLN A 19 -4.953 17.158 -1.364 1.00 3.25 H new ATOM 0 HE21 GLN A 19 -4.149 17.641 -3.312 1.00 75.20 H new ATOM 0 HE22 GLN A 19 -3.995 16.513 -4.663 1.00 75.20 H new ATOM 285 N GLN A 20 -3.443 14.961 2.081 1.00 24.34 N ATOM 286 CA GLN A 20 -3.231 15.285 3.487 1.00 50.53 C ATOM 287 C GLN A 20 -1.785 15.020 3.894 1.00 22.25 C ATOM 288 O GLN A 20 -1.149 14.094 3.391 1.00 71.52 O ATOM 289 CB GLN A 20 -4.180 14.471 4.368 1.00 1.31 C ATOM 290 CG GLN A 20 -4.948 15.313 5.374 1.00 24.04 C ATOM 291 CD GLN A 20 -5.843 14.479 6.270 1.00 62.34 C ATOM 292 OE1 GLN A 20 -5.426 14.032 7.339 1.00 64.31 O ATOM 293 NE2 GLN A 20 -7.080 14.266 5.839 1.00 65.21 N ATOM 0 H GLN A 20 -3.965 14.100 1.920 1.00 24.34 H new ATOM 0 HA GLN A 20 -3.439 16.346 3.626 1.00 50.53 H new ATOM 0 HB2 GLN A 20 -4.890 13.943 3.732 1.00 1.31 H new ATOM 0 HB3 GLN A 20 -3.607 13.714 4.903 1.00 1.31 H new ATOM 0 HG2 GLN A 20 -4.242 15.871 5.990 1.00 24.04 H new ATOM 0 HG3 GLN A 20 -5.554 16.046 4.841 1.00 24.04 H new ATOM 0 HE21 GLN A 20 -7.383 14.656 4.947 1.00 65.21 H new ATOM 0 HE22 GLN A 20 -7.727 13.713 6.400 1.00 65.21 H new ATOM 302 N GLU A 21 -1.274 15.838 4.808 1.00 4.53 N ATOM 303 CA GLU A 21 0.098 15.691 5.282 1.00 11.04 C ATOM 304 C GLU A 21 0.292 14.346 5.976 1.00 3.23 C ATOM 305 O GLU A 21 1.421 13.901 6.183 1.00 41.22 O ATOM 306 CB GLU A 21 0.454 16.828 6.241 1.00 73.24 C ATOM 307 CG GLU A 21 -0.282 16.758 7.568 1.00 13.03 C ATOM 308 CD GLU A 21 -0.035 17.976 8.439 1.00 64.24 C ATOM 309 OE1 GLU A 21 -0.919 18.311 9.254 1.00 64.11 O ATOM 310 OE2 GLU A 21 1.041 18.593 8.303 1.00 11.40 O ATOM 0 H GLU A 21 -1.788 16.609 5.235 1.00 4.53 H new ATOM 0 HA GLU A 21 0.761 15.734 4.418 1.00 11.04 H new ATOM 0 HB2 GLU A 21 1.527 16.810 6.429 1.00 73.24 H new ATOM 0 HB3 GLU A 21 0.230 17.781 5.761 1.00 73.24 H new ATOM 0 HG2 GLU A 21 -1.351 16.661 7.381 1.00 13.03 H new ATOM 0 HG3 GLU A 21 0.030 15.863 8.105 1.00 13.03 H new ATOM 318 N GLN A 22 -0.816 13.705 6.333 1.00 44.54 N ATOM 319 CA GLN A 22 -0.766 12.412 7.004 1.00 34.33 C ATOM 320 C GLN A 22 -0.634 11.277 5.993 1.00 75.33 C ATOM 321 O GLN A 22 -0.088 10.219 6.303 1.00 44.15 O ATOM 322 CB GLN A 22 -2.021 12.208 7.856 1.00 35.33 C ATOM 323 CG GLN A 22 -1.933 11.014 8.792 1.00 24.24 C ATOM 324 CD GLN A 22 -1.825 11.420 10.248 1.00 52.30 C ATOM 325 OE1 GLN A 22 -1.761 12.607 10.571 1.00 64.45 O ATOM 326 NE2 GLN A 22 -1.802 10.435 11.139 1.00 2.13 N ATOM 0 H GLN A 22 -1.758 14.060 6.169 1.00 44.54 H new ATOM 0 HA GLN A 22 0.111 12.401 7.651 1.00 34.33 H new ATOM 0 HB2 GLN A 22 -2.201 13.108 8.444 1.00 35.33 H new ATOM 0 HB3 GLN A 22 -2.880 12.080 7.198 1.00 35.33 H new ATOM 0 HG2 GLN A 22 -2.814 10.387 8.658 1.00 24.24 H new ATOM 0 HG3 GLN A 22 -1.067 10.409 8.522 1.00 24.24 H new ATOM 0 HE21 GLN A 22 -1.857 9.465 10.828 1.00 2.13 H new ATOM 0 HE22 GLN A 22 -1.729 10.649 12.134 1.00 2.13 H new ATOM 335 N GLU A 23 -1.140 11.506 4.785 1.00 50.55 N ATOM 336 CA GLU A 23 -1.079 10.503 3.730 1.00 44.34 C ATOM 337 C GLU A 23 0.341 10.372 3.185 1.00 44.42 C ATOM 338 O GLU A 23 1.189 11.236 3.413 1.00 14.14 O ATOM 339 CB GLU A 23 -2.040 10.864 2.595 1.00 1.13 C ATOM 340 CG GLU A 23 -3.499 10.887 3.018 1.00 13.41 C ATOM 341 CD GLU A 23 -4.337 11.825 2.172 1.00 53.43 C ATOM 342 OE1 GLU A 23 -5.554 11.933 2.433 1.00 10.44 O ATOM 343 OE2 GLU A 23 -3.777 12.453 1.249 1.00 4.20 O ATOM 0 H GLU A 23 -1.596 12.377 4.514 1.00 50.55 H new ATOM 0 HA GLU A 23 -1.376 9.546 4.158 1.00 44.34 H new ATOM 0 HB2 GLU A 23 -1.770 11.843 2.199 1.00 1.13 H new ATOM 0 HB3 GLU A 23 -1.917 10.147 1.784 1.00 1.13 H new ATOM 0 HG2 GLU A 23 -3.909 9.879 2.951 1.00 13.41 H new ATOM 0 HG3 GLU A 23 -3.566 11.189 4.063 1.00 13.41 H new ATOM 351 N LEU A 24 0.594 9.285 2.465 1.00 43.31 N ATOM 352 CA LEU A 24 1.911 9.038 1.887 1.00 60.34 C ATOM 353 C LEU A 24 1.868 9.145 0.365 1.00 34.43 C ATOM 354 O LEU A 24 0.860 8.815 -0.261 1.00 13.20 O ATOM 355 CB LEU A 24 2.420 7.656 2.299 1.00 65.12 C ATOM 356 CG LEU A 24 3.862 7.593 2.801 1.00 73.24 C ATOM 357 CD1 LEU A 24 4.330 6.151 2.906 1.00 24.51 C ATOM 358 CD2 LEU A 24 4.781 8.389 1.886 1.00 3.31 C ATOM 0 H LEU A 24 -0.096 8.560 2.267 1.00 43.31 H new ATOM 0 HA LEU A 24 2.595 9.798 2.266 1.00 60.34 H new ATOM 0 HB2 LEU A 24 1.767 7.269 3.081 1.00 65.12 H new ATOM 0 HB3 LEU A 24 2.325 6.986 1.444 1.00 65.12 H new ATOM 0 HG LEU A 24 3.899 8.037 3.796 1.00 73.24 H new ATOM 0 HD11 LEU A 24 5.359 6.128 3.265 1.00 24.51 H new ATOM 0 HD12 LEU A 24 3.690 5.611 3.603 1.00 24.51 H new ATOM 0 HD13 LEU A 24 4.277 5.679 1.925 1.00 24.51 H new ATOM 0 HD21 LEU A 24 5.804 8.333 2.259 1.00 3.31 H new ATOM 0 HD22 LEU A 24 4.739 7.975 0.879 1.00 3.31 H new ATOM 0 HD23 LEU A 24 4.460 9.430 1.864 1.00 3.31 H new ATOM 370 N ASP A 25 2.966 9.606 -0.221 1.00 64.25 N ATOM 371 CA ASP A 25 3.055 9.752 -1.670 1.00 75.21 C ATOM 372 C ASP A 25 3.393 8.420 -2.331 1.00 73.25 C ATOM 373 O ASP A 25 4.243 7.673 -1.845 1.00 33.42 O ATOM 374 CB ASP A 25 4.109 10.799 -2.034 1.00 71.34 C ATOM 375 CG ASP A 25 5.301 10.770 -1.099 1.00 62.01 C ATOM 376 OD1 ASP A 25 6.397 10.371 -1.547 1.00 72.40 O ATOM 377 OD2 ASP A 25 5.140 11.147 0.080 1.00 10.03 O ATOM 0 H ASP A 25 3.807 9.885 0.284 1.00 64.25 H new ATOM 0 HA ASP A 25 2.084 10.082 -2.038 1.00 75.21 H new ATOM 0 HB2 ASP A 25 4.448 10.629 -3.056 1.00 71.34 H new ATOM 0 HB3 ASP A 25 3.656 11.790 -2.010 1.00 71.34 H new ATOM 383 N ILE A 26 2.723 8.130 -3.441 1.00 70.02 N ATOM 384 CA ILE A 26 2.953 6.888 -4.168 1.00 45.41 C ATOM 385 C ILE A 26 3.470 7.163 -5.577 1.00 53.23 C ATOM 386 O ILE A 26 3.629 8.317 -5.978 1.00 1.24 O ATOM 387 CB ILE A 26 1.669 6.043 -4.262 1.00 71.42 C ATOM 388 CG1 ILE A 26 0.876 6.418 -5.517 1.00 15.04 C ATOM 389 CG2 ILE A 26 0.818 6.234 -3.015 1.00 21.24 C ATOM 390 CD1 ILE A 26 -0.431 5.669 -5.650 1.00 34.01 C ATOM 0 H ILE A 26 2.017 8.738 -3.856 1.00 70.02 H new ATOM 0 HA ILE A 26 3.705 6.331 -3.609 1.00 45.41 H new ATOM 0 HB ILE A 26 1.947 4.991 -4.332 1.00 71.42 H new ATOM 0 HG12 ILE A 26 0.672 7.489 -5.502 1.00 15.04 H new ATOM 0 HG13 ILE A 26 1.489 6.222 -6.397 1.00 15.04 H new ATOM 0 HG21 ILE A 26 -0.086 5.631 -3.096 1.00 21.24 H new ATOM 0 HG22 ILE A 26 1.384 5.923 -2.137 1.00 21.24 H new ATOM 0 HG23 ILE A 26 0.545 7.285 -2.918 1.00 21.24 H new ATOM 0 HD11 ILE A 26 -0.940 5.984 -6.561 1.00 34.01 H new ATOM 0 HD12 ILE A 26 -0.234 4.598 -5.697 1.00 34.01 H new ATOM 0 HD13 ILE A 26 -1.063 5.884 -4.788 1.00 34.01 H new ATOM 402 N LYS A 27 3.730 6.096 -6.324 1.00 43.31 N ATOM 403 CA LYS A 27 4.227 6.221 -7.690 1.00 53.22 C ATOM 404 C LYS A 27 3.774 5.041 -8.543 1.00 3.12 C ATOM 405 O LYS A 27 3.682 3.912 -8.061 1.00 3.35 O ATOM 406 CB LYS A 27 5.754 6.311 -7.693 1.00 1.12 C ATOM 407 CG LYS A 27 6.362 6.294 -9.085 1.00 64.21 C ATOM 408 CD LYS A 27 6.082 7.588 -9.831 1.00 22.44 C ATOM 409 CE LYS A 27 6.677 8.787 -9.110 1.00 63.33 C ATOM 410 NZ LYS A 27 6.837 9.956 -10.019 1.00 55.43 N ATOM 0 H LYS A 27 3.605 5.135 -6.007 1.00 43.31 H new ATOM 0 HA LYS A 27 3.815 7.135 -8.118 1.00 53.22 H new ATOM 0 HB2 LYS A 27 6.057 7.227 -7.185 1.00 1.12 H new ATOM 0 HB3 LYS A 27 6.160 5.478 -7.118 1.00 1.12 H new ATOM 0 HG2 LYS A 27 7.439 6.141 -9.011 1.00 64.21 H new ATOM 0 HG3 LYS A 27 5.959 5.453 -9.649 1.00 64.21 H new ATOM 0 HD2 LYS A 27 6.495 7.526 -10.838 1.00 22.44 H new ATOM 0 HD3 LYS A 27 5.006 7.723 -9.936 1.00 22.44 H new ATOM 0 HE2 LYS A 27 6.036 9.063 -8.273 1.00 63.33 H new ATOM 0 HE3 LYS A 27 7.647 8.516 -8.693 1.00 63.33 H new ATOM 0 HZ1 LYS A 27 7.245 10.753 -9.491 1.00 55.43 H new ATOM 0 HZ2 LYS A 27 7.469 9.701 -10.804 1.00 55.43 H new ATOM 0 HZ3 LYS A 27 5.908 10.231 -10.398 1.00 55.43 H new ATOM 424 N LYS A 28 3.494 5.308 -9.815 1.00 14.43 N ATOM 425 CA LYS A 28 3.055 4.267 -10.737 1.00 34.20 C ATOM 426 C LYS A 28 4.036 3.100 -10.749 1.00 15.13 C ATOM 427 O LYS A 28 5.199 3.260 -11.116 1.00 3.51 O ATOM 428 CB LYS A 28 2.906 4.838 -12.149 1.00 40.52 C ATOM 429 CG LYS A 28 2.826 3.774 -13.230 1.00 70.20 C ATOM 430 CD LYS A 28 1.795 4.131 -14.287 1.00 23.43 C ATOM 431 CE LYS A 28 1.266 2.891 -14.991 1.00 3.22 C ATOM 432 NZ LYS A 28 1.572 2.908 -16.448 1.00 1.34 N ATOM 0 H LYS A 28 3.563 6.237 -10.231 1.00 14.43 H new ATOM 0 HA LYS A 28 2.087 3.900 -10.396 1.00 34.20 H new ATOM 0 HB2 LYS A 28 2.008 5.454 -12.190 1.00 40.52 H new ATOM 0 HB3 LYS A 28 3.751 5.493 -12.358 1.00 40.52 H new ATOM 0 HG2 LYS A 28 3.803 3.656 -13.699 1.00 70.20 H new ATOM 0 HG3 LYS A 28 2.570 2.815 -12.780 1.00 70.20 H new ATOM 0 HD2 LYS A 28 0.968 4.668 -13.823 1.00 23.43 H new ATOM 0 HD3 LYS A 28 2.241 4.804 -15.019 1.00 23.43 H new ATOM 0 HE2 LYS A 28 1.704 2.002 -14.538 1.00 3.22 H new ATOM 0 HE3 LYS A 28 0.188 2.824 -14.847 1.00 3.22 H new ATOM 0 HZ1 LYS A 28 1.195 2.046 -16.892 1.00 1.34 H new ATOM 0 HZ2 LYS A 28 1.133 3.743 -16.885 1.00 1.34 H new ATOM 0 HZ3 LYS A 28 2.602 2.946 -16.586 1.00 1.34 H new ATOM 446 N ASN A 29 3.559 1.927 -10.346 1.00 65.35 N ATOM 447 CA ASN A 29 4.395 0.733 -10.313 1.00 21.00 C ATOM 448 C ASN A 29 5.341 0.766 -9.116 1.00 3.45 C ATOM 449 O ASN A 29 6.497 0.355 -9.215 1.00 44.20 O ATOM 450 CB ASN A 29 5.199 0.610 -11.609 1.00 64.02 C ATOM 451 CG ASN A 29 4.960 -0.711 -12.315 1.00 10.43 C ATOM 452 OD1 ASN A 29 5.274 -1.776 -11.783 1.00 71.52 O ATOM 453 ND2 ASN A 29 4.404 -0.647 -13.518 1.00 61.14 N ATOM 0 H ASN A 29 2.598 1.778 -10.038 1.00 65.35 H new ATOM 0 HA ASN A 29 3.742 -0.135 -10.216 1.00 21.00 H new ATOM 0 HB2 ASN A 29 4.933 1.429 -12.277 1.00 64.02 H new ATOM 0 HB3 ASN A 29 6.261 0.712 -11.386 1.00 64.02 H new ATOM 0 HD21 ASN A 29 4.220 -1.503 -14.041 1.00 61.14 H new ATOM 0 HD22 ASN A 29 4.160 0.258 -13.920 1.00 61.14 H new ATOM 460 N GLU A 30 4.841 1.255 -7.986 1.00 3.20 N ATOM 461 CA GLU A 30 5.642 1.341 -6.771 1.00 4.01 C ATOM 462 C GLU A 30 5.141 0.355 -5.718 1.00 43.14 C ATOM 463 O GLU A 30 3.941 0.266 -5.458 1.00 30.31 O ATOM 464 CB GLU A 30 5.609 2.764 -6.210 1.00 22.43 C ATOM 465 CG GLU A 30 6.792 3.094 -5.317 1.00 34.02 C ATOM 466 CD GLU A 30 6.404 3.955 -4.129 1.00 3.20 C ATOM 467 OE1 GLU A 30 6.812 3.622 -2.997 1.00 21.33 O ATOM 468 OE2 GLU A 30 5.693 4.961 -4.333 1.00 3.03 O ATOM 0 H GLU A 30 3.885 1.598 -7.887 1.00 3.20 H new ATOM 0 HA GLU A 30 6.670 1.083 -7.026 1.00 4.01 H new ATOM 0 HB2 GLU A 30 5.582 3.472 -7.039 1.00 22.43 H new ATOM 0 HB3 GLU A 30 4.688 2.901 -5.644 1.00 22.43 H new ATOM 0 HG2 GLU A 30 7.241 2.168 -4.959 1.00 34.02 H new ATOM 0 HG3 GLU A 30 7.552 3.611 -5.903 1.00 34.02 H new ATOM 476 N ARG A 31 6.069 -0.382 -5.117 1.00 54.14 N ATOM 477 CA ARG A 31 5.723 -1.361 -4.095 1.00 72.21 C ATOM 478 C ARG A 31 5.802 -0.745 -2.701 1.00 73.15 C ATOM 479 O ARG A 31 6.850 -0.243 -2.291 1.00 34.42 O ATOM 480 CB ARG A 31 6.654 -2.572 -4.182 1.00 75.31 C ATOM 481 CG ARG A 31 6.642 -3.252 -5.540 1.00 23.02 C ATOM 482 CD ARG A 31 5.410 -4.125 -5.716 1.00 23.45 C ATOM 483 NE ARG A 31 5.757 -5.525 -5.944 1.00 12.44 N ATOM 484 CZ ARG A 31 5.988 -6.393 -4.965 1.00 21.15 C ATOM 485 NH1 ARG A 31 5.907 -6.007 -3.699 1.00 13.04 N ATOM 486 NH2 ARG A 31 6.300 -7.651 -5.250 1.00 64.44 N ATOM 0 H ARG A 31 7.067 -0.319 -5.321 1.00 54.14 H new ATOM 0 HA ARG A 31 4.698 -1.685 -4.272 1.00 72.21 H new ATOM 0 HB2 ARG A 31 7.671 -2.255 -3.953 1.00 75.31 H new ATOM 0 HB3 ARG A 31 6.367 -3.296 -3.420 1.00 75.31 H new ATOM 0 HG2 ARG A 31 6.670 -2.497 -6.326 1.00 23.02 H new ATOM 0 HG3 ARG A 31 7.539 -3.861 -5.651 1.00 23.02 H new ATOM 0 HD2 ARG A 31 4.782 -4.048 -4.829 1.00 23.45 H new ATOM 0 HD3 ARG A 31 4.822 -3.756 -6.556 1.00 23.45 H new ATOM 0 HE ARG A 31 5.826 -5.854 -6.907 1.00 12.44 H new ATOM 0 HH11 ARG A 31 5.667 -5.041 -3.475 1.00 13.04 H new ATOM 0 HH12 ARG A 31 6.085 -6.676 -2.950 1.00 13.04 H new ATOM 0 HH21 ARG A 31 6.363 -7.953 -6.222 1.00 64.44 H new ATOM 0 HH22 ARG A 31 6.477 -8.316 -4.497 1.00 64.44 H new ATOM 500 N LEU A 32 4.687 -0.783 -1.978 1.00 45.32 N ATOM 501 CA LEU A 32 4.630 -0.227 -0.631 1.00 2.02 C ATOM 502 C LEU A 32 4.348 -1.318 0.397 1.00 3.12 C ATOM 503 O LEU A 32 3.729 -2.335 0.082 1.00 33.33 O ATOM 504 CB LEU A 32 3.552 0.856 -0.550 1.00 4.52 C ATOM 505 CG LEU A 32 3.878 2.179 -1.245 1.00 14.14 C ATOM 506 CD1 LEU A 32 4.933 2.947 -0.462 1.00 24.03 C ATOM 507 CD2 LEU A 32 4.344 1.932 -2.671 1.00 44.24 C ATOM 0 H LEU A 32 3.811 -1.193 -2.302 1.00 45.32 H new ATOM 0 HA LEU A 32 5.600 0.217 -0.407 1.00 2.02 H new ATOM 0 HB2 LEU A 32 2.633 0.459 -0.981 1.00 4.52 H new ATOM 0 HB3 LEU A 32 3.349 1.061 0.501 1.00 4.52 H new ATOM 0 HG LEU A 32 2.971 2.782 -1.281 1.00 14.14 H new ATOM 0 HD11 LEU A 32 5.153 3.885 -0.971 1.00 24.03 H new ATOM 0 HD12 LEU A 32 4.561 3.157 0.541 1.00 24.03 H new ATOM 0 HD13 LEU A 32 5.842 2.350 -0.394 1.00 24.03 H new ATOM 0 HD21 LEU A 32 4.571 2.885 -3.150 1.00 44.24 H new ATOM 0 HD22 LEU A 32 5.239 1.309 -2.659 1.00 44.24 H new ATOM 0 HD23 LEU A 32 3.557 1.425 -3.228 1.00 44.24 H new ATOM 519 N TRP A 33 4.804 -1.099 1.625 1.00 23.52 N ATOM 520 CA TRP A 33 4.598 -2.064 2.699 1.00 52.20 C ATOM 521 C TRP A 33 3.322 -1.752 3.474 1.00 43.11 C ATOM 522 O TRP A 33 3.234 -0.734 4.161 1.00 75.02 O ATOM 523 CB TRP A 33 5.798 -2.065 3.648 1.00 31.43 C ATOM 524 CG TRP A 33 7.069 -2.519 2.998 1.00 4.22 C ATOM 525 CD1 TRP A 33 7.544 -3.798 2.932 1.00 33.24 C ATOM 526 CD2 TRP A 33 8.028 -1.698 2.322 1.00 1.13 C ATOM 527 NE1 TRP A 33 8.740 -3.821 2.257 1.00 11.44 N ATOM 528 CE2 TRP A 33 9.059 -2.546 1.872 1.00 30.03 C ATOM 529 CE3 TRP A 33 8.115 -0.331 2.052 1.00 55.14 C ATOM 530 CZ2 TRP A 33 10.161 -2.068 1.169 1.00 4.02 C ATOM 531 CZ3 TRP A 33 9.210 0.143 1.355 1.00 44.10 C ATOM 532 CH2 TRP A 33 10.221 -0.724 0.918 1.00 33.15 C ATOM 0 H TRP A 33 5.318 -0.263 1.902 1.00 23.52 H new ATOM 0 HA TRP A 33 4.496 -3.053 2.251 1.00 52.20 H new ATOM 0 HB2 TRP A 33 5.940 -1.059 4.044 1.00 31.43 H new ATOM 0 HB3 TRP A 33 5.580 -2.714 4.497 1.00 31.43 H new ATOM 0 HD1 TRP A 33 7.052 -4.664 3.349 1.00 33.24 H new ATOM 0 HE1 TRP A 33 9.300 -4.653 2.072 1.00 11.44 H new ATOM 0 HE3 TRP A 33 7.340 0.344 2.382 1.00 55.14 H new ATOM 0 HZ2 TRP A 33 10.942 -2.735 0.833 1.00 4.02 H new ATOM 0 HZ3 TRP A 33 9.288 1.199 1.143 1.00 44.10 H new ATOM 0 HH2 TRP A 33 11.063 -0.324 0.373 1.00 33.15 H new ATOM 543 N LEU A 34 2.335 -2.633 3.358 1.00 12.14 N ATOM 544 CA LEU A 34 1.062 -2.452 4.049 1.00 44.40 C ATOM 545 C LEU A 34 1.214 -2.708 5.545 1.00 72.54 C ATOM 546 O LEU A 34 1.659 -3.778 5.962 1.00 5.11 O ATOM 547 CB LEU A 34 0.005 -3.390 3.464 1.00 73.52 C ATOM 548 CG LEU A 34 -1.442 -3.108 3.874 1.00 11.10 C ATOM 549 CD1 LEU A 34 -1.911 -1.781 3.298 1.00 25.13 C ATOM 550 CD2 LEU A 34 -2.354 -4.240 3.424 1.00 44.24 C ATOM 0 H LEU A 34 2.391 -3.480 2.792 1.00 12.14 H new ATOM 0 HA LEU A 34 0.742 -1.420 3.907 1.00 44.40 H new ATOM 0 HB2 LEU A 34 0.069 -3.345 2.377 1.00 73.52 H new ATOM 0 HB3 LEU A 34 0.252 -4.411 3.756 1.00 73.52 H new ATOM 0 HG LEU A 34 -1.486 -3.044 4.961 1.00 11.10 H new ATOM 0 HD11 LEU A 34 -2.942 -1.597 3.600 1.00 25.13 H new ATOM 0 HD12 LEU A 34 -1.275 -0.978 3.670 1.00 25.13 H new ATOM 0 HD13 LEU A 34 -1.852 -1.815 2.210 1.00 25.13 H new ATOM 0 HD21 LEU A 34 -3.379 -4.023 3.724 1.00 44.24 H new ATOM 0 HD22 LEU A 34 -2.306 -4.337 2.339 1.00 44.24 H new ATOM 0 HD23 LEU A 34 -2.031 -5.173 3.886 1.00 44.24 H new ATOM 562 N LEU A 35 0.839 -1.719 6.350 1.00 5.21 N ATOM 563 CA LEU A 35 0.930 -1.837 7.800 1.00 50.53 C ATOM 564 C LEU A 35 -0.451 -2.026 8.420 1.00 61.54 C ATOM 565 O LEU A 35 -0.661 -2.930 9.229 1.00 64.24 O ATOM 566 CB LEU A 35 1.601 -0.596 8.392 1.00 61.23 C ATOM 567 CG LEU A 35 3.059 -0.366 7.991 1.00 72.22 C ATOM 568 CD1 LEU A 35 3.526 1.008 8.445 1.00 43.44 C ATOM 569 CD2 LEU A 35 3.950 -1.454 8.573 1.00 73.42 C ATOM 0 H LEU A 35 0.469 -0.827 6.022 1.00 5.21 H new ATOM 0 HA LEU A 35 1.534 -2.714 8.030 1.00 50.53 H new ATOM 0 HB2 LEU A 35 1.022 0.280 8.100 1.00 61.23 H new ATOM 0 HB3 LEU A 35 1.550 -0.663 9.479 1.00 61.23 H new ATOM 0 HG LEU A 35 3.129 -0.410 6.904 1.00 72.22 H new ATOM 0 HD11 LEU A 35 4.565 1.154 8.151 1.00 43.44 H new ATOM 0 HD12 LEU A 35 2.906 1.775 7.980 1.00 43.44 H new ATOM 0 HD13 LEU A 35 3.442 1.081 9.529 1.00 43.44 H new ATOM 0 HD21 LEU A 35 4.984 -1.274 8.278 1.00 73.42 H new ATOM 0 HD22 LEU A 35 3.876 -1.442 9.660 1.00 73.42 H new ATOM 0 HD23 LEU A 35 3.629 -2.426 8.198 1.00 73.42 H new ATOM 581 N ASP A 36 -1.389 -1.167 8.033 1.00 3.44 N ATOM 582 CA ASP A 36 -2.752 -1.242 8.548 1.00 64.13 C ATOM 583 C ASP A 36 -3.766 -0.993 7.435 1.00 75.21 C ATOM 584 O ASP A 36 -3.881 0.122 6.926 1.00 64.42 O ATOM 585 CB ASP A 36 -2.950 -0.226 9.674 1.00 22.21 C ATOM 586 CG ASP A 36 -3.250 -0.889 11.004 1.00 61.44 C ATOM 587 OD1 ASP A 36 -2.606 -1.911 11.317 1.00 22.23 O ATOM 588 OD2 ASP A 36 -4.129 -0.384 11.733 1.00 71.54 O ATOM 0 H ASP A 36 -1.231 -0.412 7.366 1.00 3.44 H new ATOM 0 HA ASP A 36 -2.912 -2.245 8.943 1.00 64.13 H new ATOM 0 HB2 ASP A 36 -2.053 0.385 9.770 1.00 22.21 H new ATOM 0 HB3 ASP A 36 -3.767 0.446 9.414 1.00 22.21 H new ATOM 594 N ASP A 37 -4.499 -2.037 7.066 1.00 25.32 N ATOM 595 CA ASP A 37 -5.504 -1.931 6.015 1.00 64.32 C ATOM 596 C ASP A 37 -6.895 -2.241 6.559 1.00 54.30 C ATOM 597 O ASP A 37 -7.736 -2.804 5.859 1.00 2.12 O ATOM 598 CB ASP A 37 -5.171 -2.882 4.863 1.00 3.15 C ATOM 599 CG ASP A 37 -5.165 -4.336 5.295 1.00 73.43 C ATOM 600 OD1 ASP A 37 -5.620 -4.621 6.423 1.00 72.13 O ATOM 601 OD2 ASP A 37 -4.708 -5.187 4.506 1.00 60.42 O ATOM 0 H ASP A 37 -4.416 -2.966 7.479 1.00 25.32 H new ATOM 0 HA ASP A 37 -5.498 -0.906 5.644 1.00 64.32 H new ATOM 0 HB2 ASP A 37 -5.898 -2.747 4.063 1.00 3.15 H new ATOM 0 HB3 ASP A 37 -4.194 -2.624 4.453 1.00 3.15 H new ATOM 607 N SER A 38 -7.130 -1.869 7.814 1.00 1.20 N ATOM 608 CA SER A 38 -8.417 -2.111 8.455 1.00 41.43 C ATOM 609 C SER A 38 -9.343 -0.910 8.285 1.00 74.13 C ATOM 610 O SER A 38 -10.522 -1.060 7.965 1.00 61.30 O ATOM 611 CB SER A 38 -8.221 -2.412 9.942 1.00 63.54 C ATOM 612 OG SER A 38 -8.782 -3.666 10.286 1.00 22.43 O ATOM 0 H SER A 38 -6.446 -1.399 8.407 1.00 1.20 H new ATOM 0 HA SER A 38 -8.878 -2.974 7.975 1.00 41.43 H new ATOM 0 HB2 SER A 38 -7.157 -2.408 10.180 1.00 63.54 H new ATOM 0 HB3 SER A 38 -8.684 -1.627 10.539 1.00 63.54 H new ATOM 0 HG SER A 38 -8.642 -3.836 11.241 1.00 22.43 H new ATOM 618 N LYS A 39 -8.799 0.283 8.502 1.00 65.43 N ATOM 619 CA LYS A 39 -9.574 1.512 8.372 1.00 62.44 C ATOM 620 C LYS A 39 -9.795 1.863 6.904 1.00 51.43 C ATOM 621 O LYS A 39 -9.001 1.491 6.040 1.00 21.34 O ATOM 622 CB LYS A 39 -8.861 2.666 9.081 1.00 31.55 C ATOM 623 CG LYS A 39 -9.294 2.851 10.525 1.00 73.32 C ATOM 624 CD LYS A 39 -10.562 3.682 10.625 1.00 55.12 C ATOM 625 CE LYS A 39 -10.679 4.359 11.982 1.00 32.50 C ATOM 626 NZ LYS A 39 -12.100 4.540 12.391 1.00 42.32 N ATOM 0 H LYS A 39 -7.825 0.425 8.769 1.00 65.43 H new ATOM 0 HA LYS A 39 -10.545 1.351 8.839 1.00 62.44 H new ATOM 0 HB2 LYS A 39 -7.786 2.490 9.052 1.00 31.55 H new ATOM 0 HB3 LYS A 39 -9.048 3.589 8.533 1.00 31.55 H new ATOM 0 HG2 LYS A 39 -9.460 1.876 10.984 1.00 73.32 H new ATOM 0 HG3 LYS A 39 -8.495 3.336 11.086 1.00 73.32 H new ATOM 0 HD2 LYS A 39 -10.566 4.437 9.839 1.00 55.12 H new ATOM 0 HD3 LYS A 39 -11.430 3.044 10.459 1.00 55.12 H new ATOM 0 HE2 LYS A 39 -10.159 3.763 12.731 1.00 32.50 H new ATOM 0 HE3 LYS A 39 -10.185 5.330 11.947 1.00 32.50 H new ATOM 0 HZ1 LYS A 39 -12.137 5.005 13.321 1.00 42.32 H new ATOM 0 HZ2 LYS A 39 -12.591 5.130 11.689 1.00 42.32 H new ATOM 0 HZ3 LYS A 39 -12.565 3.612 12.449 1.00 42.32 H new ATOM 640 N SER A 40 -10.878 2.583 6.629 1.00 51.22 N ATOM 641 CA SER A 40 -11.204 2.983 5.266 1.00 43.12 C ATOM 642 C SER A 40 -9.938 3.267 4.465 1.00 40.31 C ATOM 643 O SER A 40 -9.811 2.849 3.314 1.00 65.21 O ATOM 644 CB SER A 40 -12.103 4.222 5.275 1.00 31.32 C ATOM 645 OG SER A 40 -13.374 3.924 5.827 1.00 50.31 O ATOM 0 H SER A 40 -11.544 2.901 7.333 1.00 51.22 H new ATOM 0 HA SER A 40 -11.737 2.159 4.791 1.00 43.12 H new ATOM 0 HB2 SER A 40 -11.629 5.015 5.853 1.00 31.32 H new ATOM 0 HB3 SER A 40 -12.223 4.596 4.258 1.00 31.32 H new ATOM 0 HG SER A 40 -13.930 4.731 5.824 1.00 50.31 H new ATOM 651 N TRP A 41 -9.003 3.980 5.082 1.00 52.24 N ATOM 652 CA TRP A 41 -7.744 4.320 4.427 1.00 71.34 C ATOM 653 C TRP A 41 -6.686 3.255 4.692 1.00 33.43 C ATOM 654 O TRP A 41 -6.422 2.904 5.842 1.00 32.12 O ATOM 655 CB TRP A 41 -7.246 5.683 4.911 1.00 12.42 C ATOM 656 CG TRP A 41 -8.035 6.834 4.364 1.00 4.03 C ATOM 657 CD1 TRP A 41 -9.284 7.229 4.750 1.00 72.22 C ATOM 658 CD2 TRP A 41 -7.629 7.735 3.329 1.00 74.25 C ATOM 659 NE1 TRP A 41 -9.678 8.322 4.018 1.00 64.31 N ATOM 660 CE2 TRP A 41 -8.681 8.654 3.140 1.00 22.23 C ATOM 661 CE3 TRP A 41 -6.478 7.859 2.545 1.00 34.11 C ATOM 662 CZ2 TRP A 41 -8.615 9.677 2.198 1.00 1.42 C ATOM 663 CZ3 TRP A 41 -6.414 8.876 1.611 1.00 22.21 C ATOM 664 CH2 TRP A 41 -7.477 9.775 1.445 1.00 0.44 C ATOM 0 H TRP A 41 -9.092 4.334 6.034 1.00 52.24 H new ATOM 0 HA TRP A 41 -7.923 4.366 3.353 1.00 71.34 H new ATOM 0 HB2 TRP A 41 -7.285 5.710 6.000 1.00 12.42 H new ATOM 0 HB3 TRP A 41 -6.200 5.801 4.627 1.00 12.42 H new ATOM 0 HD1 TRP A 41 -9.875 6.752 5.518 1.00 72.22 H new ATOM 0 HE1 TRP A 41 -10.570 8.808 4.113 1.00 64.31 H new ATOM 0 HE3 TRP A 41 -5.653 7.172 2.667 1.00 34.11 H new ATOM 0 HZ2 TRP A 41 -9.434 10.369 2.066 1.00 1.42 H new ATOM 0 HZ3 TRP A 41 -5.530 8.980 0.999 1.00 22.21 H new ATOM 0 HH2 TRP A 41 -7.396 10.560 0.708 1.00 0.44 H new ATOM 675 N TRP A 42 -6.086 2.745 3.623 1.00 73.12 N ATOM 676 CA TRP A 42 -5.056 1.718 3.742 1.00 74.44 C ATOM 677 C TRP A 42 -3.704 2.340 4.071 1.00 40.03 C ATOM 678 O TRP A 42 -3.081 2.979 3.223 1.00 73.23 O ATOM 679 CB TRP A 42 -4.960 0.912 2.446 1.00 72.04 C ATOM 680 CG TRP A 42 -5.898 -0.256 2.401 1.00 34.40 C ATOM 681 CD1 TRP A 42 -7.044 -0.414 3.128 1.00 23.33 C ATOM 682 CD2 TRP A 42 -5.770 -1.427 1.589 1.00 31.01 C ATOM 683 NE1 TRP A 42 -7.636 -1.615 2.816 1.00 61.11 N ATOM 684 CE2 TRP A 42 -6.874 -2.254 1.873 1.00 34.33 C ATOM 685 CE3 TRP A 42 -4.832 -1.858 0.647 1.00 50.33 C ATOM 686 CZ2 TRP A 42 -7.063 -3.485 1.251 1.00 25.02 C ATOM 687 CZ3 TRP A 42 -5.019 -3.079 0.030 1.00 22.43 C ATOM 688 CH2 TRP A 42 -6.128 -3.882 0.333 1.00 72.35 C ATOM 0 H TRP A 42 -6.294 3.025 2.665 1.00 73.12 H new ATOM 0 HA TRP A 42 -5.335 1.050 4.557 1.00 74.44 H new ATOM 0 HB2 TRP A 42 -5.169 1.569 1.602 1.00 72.04 H new ATOM 0 HB3 TRP A 42 -3.938 0.553 2.325 1.00 72.04 H new ATOM 0 HD1 TRP A 42 -7.428 0.299 3.842 1.00 23.33 H new ATOM 0 HE1 TRP A 42 -8.501 -1.972 3.221 1.00 61.11 H new ATOM 0 HE3 TRP A 42 -3.975 -1.246 0.406 1.00 50.33 H new ATOM 0 HZ2 TRP A 42 -7.916 -4.105 1.484 1.00 25.02 H new ATOM 0 HZ3 TRP A 42 -4.299 -3.421 -0.698 1.00 22.43 H new ATOM 0 HH2 TRP A 42 -6.247 -4.832 -0.167 1.00 72.35 H new ATOM 699 N ARG A 43 -3.254 2.148 5.307 1.00 54.01 N ATOM 700 CA ARG A 43 -1.975 2.692 5.747 1.00 4.04 C ATOM 701 C ARG A 43 -0.819 1.827 5.255 1.00 3.13 C ATOM 702 O ARG A 43 -0.790 0.618 5.488 1.00 41.35 O ATOM 703 CB ARG A 43 -1.937 2.791 7.274 1.00 61.24 C ATOM 704 CG ARG A 43 -0.642 3.375 7.814 1.00 71.32 C ATOM 705 CD ARG A 43 -0.432 3.007 9.275 1.00 62.31 C ATOM 706 NE ARG A 43 -0.516 4.173 10.150 1.00 51.42 N ATOM 707 CZ ARG A 43 -0.468 4.101 11.475 1.00 72.42 C ATOM 708 NH1 ARG A 43 -0.339 2.926 12.075 1.00 44.00 N ATOM 709 NH2 ARG A 43 -0.551 5.207 12.204 1.00 13.23 N ATOM 0 H ARG A 43 -3.756 1.620 6.021 1.00 54.01 H new ATOM 0 HA ARG A 43 -1.867 3.690 5.322 1.00 4.04 H new ATOM 0 HB2 ARG A 43 -2.771 3.406 7.611 1.00 61.24 H new ATOM 0 HB3 ARG A 43 -2.082 1.797 7.698 1.00 61.24 H new ATOM 0 HG2 ARG A 43 0.198 3.011 7.222 1.00 71.32 H new ATOM 0 HG3 ARG A 43 -0.659 4.460 7.710 1.00 71.32 H new ATOM 0 HD2 ARG A 43 -1.180 2.274 9.575 1.00 62.31 H new ATOM 0 HD3 ARG A 43 0.543 2.534 9.393 1.00 62.31 H new ATOM 0 HE ARG A 43 -0.617 5.092 9.720 1.00 51.42 H new ATOM 0 HH11 ARG A 43 -0.276 2.073 11.519 1.00 44.00 H new ATOM 0 HH12 ARG A 43 -0.302 2.874 13.093 1.00 44.00 H new ATOM 0 HH21 ARG A 43 -0.652 6.113 11.746 1.00 13.23 H new ATOM 0 HH22 ARG A 43 -0.514 5.151 13.222 1.00 13.23 H new ATOM 723 N VAL A 44 0.134 2.454 4.572 1.00 64.21 N ATOM 724 CA VAL A 44 1.293 1.742 4.045 1.00 34.33 C ATOM 725 C VAL A 44 2.583 2.496 4.348 1.00 40.32 C ATOM 726 O VAL A 44 2.556 3.613 4.863 1.00 31.40 O ATOM 727 CB VAL A 44 1.178 1.531 2.525 1.00 5.43 C ATOM 728 CG1 VAL A 44 -0.140 0.855 2.177 1.00 43.23 C ATOM 729 CG2 VAL A 44 1.319 2.855 1.791 1.00 41.14 C ATOM 0 H VAL A 44 0.126 3.454 4.371 1.00 64.21 H new ATOM 0 HA VAL A 44 1.320 0.770 4.537 1.00 34.33 H new ATOM 0 HB VAL A 44 1.989 0.877 2.204 1.00 5.43 H new ATOM 0 HG11 VAL A 44 -0.203 0.714 1.098 1.00 43.23 H new ATOM 0 HG12 VAL A 44 -0.194 -0.114 2.673 1.00 43.23 H new ATOM 0 HG13 VAL A 44 -0.969 1.480 2.510 1.00 43.23 H new ATOM 0 HG21 VAL A 44 1.235 2.687 0.717 1.00 41.14 H new ATOM 0 HG22 VAL A 44 0.531 3.536 2.114 1.00 41.14 H new ATOM 0 HG23 VAL A 44 2.292 3.293 2.015 1.00 41.14 H new ATOM 739 N ARG A 45 3.713 1.877 4.023 1.00 23.12 N ATOM 740 CA ARG A 45 5.015 2.488 4.259 1.00 53.40 C ATOM 741 C ARG A 45 5.783 2.656 2.951 1.00 53.51 C ATOM 742 O ARG A 45 5.543 1.936 1.984 1.00 43.14 O ATOM 743 CB ARG A 45 5.831 1.639 5.237 1.00 74.44 C ATOM 744 CG ARG A 45 6.856 2.437 6.028 1.00 64.41 C ATOM 745 CD ARG A 45 7.890 1.529 6.674 1.00 64.23 C ATOM 746 NE ARG A 45 9.143 1.507 5.925 1.00 70.11 N ATOM 747 CZ ARG A 45 10.271 0.985 6.395 1.00 63.30 C ATOM 748 NH1 ARG A 45 10.301 0.444 7.604 1.00 74.11 N ATOM 749 NH2 ARG A 45 11.371 1.004 5.653 1.00 1.12 N ATOM 0 H ARG A 45 3.753 0.952 3.595 1.00 23.12 H new ATOM 0 HA ARG A 45 4.852 3.474 4.693 1.00 53.40 H new ATOM 0 HB2 ARG A 45 5.151 1.147 5.932 1.00 74.44 H new ATOM 0 HB3 ARG A 45 6.344 0.853 4.682 1.00 74.44 H new ATOM 0 HG2 ARG A 45 7.355 3.146 5.368 1.00 64.41 H new ATOM 0 HG3 ARG A 45 6.350 3.020 6.798 1.00 64.41 H new ATOM 0 HD2 ARG A 45 8.082 1.866 7.693 1.00 64.23 H new ATOM 0 HD3 ARG A 45 7.491 0.517 6.743 1.00 64.23 H new ATOM 0 HE ARG A 45 9.153 1.915 4.990 1.00 70.11 H new ATOM 0 HH11 ARG A 45 9.457 0.427 8.176 1.00 74.11 H new ATOM 0 HH12 ARG A 45 11.168 0.044 7.962 1.00 74.11 H new ATOM 0 HH21 ARG A 45 11.351 1.419 4.722 1.00 1.12 H new ATOM 0 HH22 ARG A 45 12.237 0.603 6.014 1.00 1.12 H new ATOM 763 N ASN A 46 6.706 3.612 2.932 1.00 50.01 N ATOM 764 CA ASN A 46 7.509 3.876 1.743 1.00 24.02 C ATOM 765 C ASN A 46 8.969 3.502 1.979 1.00 62.14 C ATOM 766 O ASN A 46 9.393 3.298 3.117 1.00 22.21 O ATOM 767 CB ASN A 46 7.405 5.350 1.349 1.00 21.22 C ATOM 768 CG ASN A 46 7.619 5.568 -0.137 1.00 24.53 C ATOM 769 OD1 ASN A 46 8.663 5.214 -0.684 1.00 14.41 O ATOM 770 ND2 ASN A 46 6.626 6.152 -0.798 1.00 52.33 N ATOM 0 H ASN A 46 6.917 4.217 3.726 1.00 50.01 H new ATOM 0 HA ASN A 46 7.122 3.262 0.930 1.00 24.02 H new ATOM 0 HB2 ASN A 46 6.423 5.730 1.632 1.00 21.22 H new ATOM 0 HB3 ASN A 46 8.143 5.926 1.908 1.00 21.22 H new ATOM 0 HD21 ASN A 46 6.712 6.323 -1.800 1.00 52.33 H new ATOM 0 HD22 ASN A 46 5.778 6.429 -0.304 1.00 52.33 H new ATOM 777 N SER A 47 9.734 3.415 0.895 1.00 53.10 N ATOM 778 CA SER A 47 11.146 3.063 0.984 1.00 43.45 C ATOM 779 C SER A 47 11.913 4.095 1.806 1.00 2.54 C ATOM 780 O SER A 47 12.996 3.814 2.321 1.00 33.55 O ATOM 781 CB SER A 47 11.756 2.957 -0.416 1.00 53.13 C ATOM 782 OG SER A 47 11.696 4.200 -1.094 1.00 21.22 O ATOM 0 H SER A 47 9.400 3.583 -0.054 1.00 53.10 H new ATOM 0 HA SER A 47 11.223 2.096 1.482 1.00 43.45 H new ATOM 0 HB2 SER A 47 12.793 2.630 -0.340 1.00 53.13 H new ATOM 0 HB3 SER A 47 11.224 2.199 -0.991 1.00 53.13 H new ATOM 0 HG SER A 47 10.767 4.512 -1.124 1.00 21.22 H new ATOM 788 N MET A 48 11.343 5.289 1.926 1.00 12.41 N ATOM 789 CA MET A 48 11.971 6.362 2.688 1.00 45.41 C ATOM 790 C MET A 48 11.698 6.202 4.180 1.00 33.10 C ATOM 791 O MET A 48 11.980 7.100 4.971 1.00 33.11 O ATOM 792 CB MET A 48 11.463 7.723 2.208 1.00 25.41 C ATOM 793 CG MET A 48 12.135 8.208 0.933 1.00 62.20 C ATOM 794 SD MET A 48 13.290 9.560 1.228 1.00 0.53 S ATOM 795 CE MET A 48 14.705 8.663 1.863 1.00 12.01 C ATOM 0 H MET A 48 10.448 5.538 1.506 1.00 12.41 H new ATOM 0 HA MET A 48 13.047 6.306 2.526 1.00 45.41 H new ATOM 0 HB2 MET A 48 10.388 7.662 2.041 1.00 25.41 H new ATOM 0 HB3 MET A 48 11.622 8.459 2.996 1.00 25.41 H new ATOM 0 HG2 MET A 48 12.665 7.377 0.468 1.00 62.20 H new ATOM 0 HG3 MET A 48 11.372 8.535 0.226 1.00 62.20 H new ATOM 0 HE1 MET A 48 15.525 9.358 2.043 1.00 12.01 H new ATOM 0 HE2 MET A 48 14.434 8.171 2.797 1.00 12.01 H new ATOM 0 HE3 MET A 48 15.017 7.914 1.135 1.00 12.01 H new ATOM 805 N ASN A 49 11.148 5.052 4.556 1.00 41.05 N ATOM 806 CA ASN A 49 10.836 4.776 5.953 1.00 13.24 C ATOM 807 C ASN A 49 9.607 5.560 6.402 1.00 13.42 C ATOM 808 O ASN A 49 9.136 5.407 7.529 1.00 21.04 O ATOM 809 CB ASN A 49 12.031 5.124 6.843 1.00 13.11 C ATOM 810 CG ASN A 49 11.684 6.159 7.897 1.00 2.33 C ATOM 811 OD1 ASN A 49 11.857 5.924 9.093 1.00 0.41 O ATOM 812 ND2 ASN A 49 11.191 7.310 7.457 1.00 50.21 N ATOM 0 H ASN A 49 10.909 4.297 3.913 1.00 41.05 H new ATOM 0 HA ASN A 49 10.620 3.712 6.047 1.00 13.24 H new ATOM 0 HB2 ASN A 49 12.393 4.219 7.331 1.00 13.11 H new ATOM 0 HB3 ASN A 49 12.845 5.499 6.223 1.00 13.11 H new ATOM 0 HD21 ASN A 49 10.939 8.043 8.120 1.00 50.21 H new ATOM 0 HD22 ASN A 49 11.065 7.461 6.456 1.00 50.21 H new ATOM 819 N LYS A 50 9.091 6.402 5.513 1.00 3.22 N ATOM 820 CA LYS A 50 7.917 7.210 5.815 1.00 64.31 C ATOM 821 C LYS A 50 6.645 6.373 5.731 1.00 33.43 C ATOM 822 O LYS A 50 6.617 5.328 5.081 1.00 44.25 O ATOM 823 CB LYS A 50 7.824 8.393 4.849 1.00 53.00 C ATOM 824 CG LYS A 50 9.137 9.137 4.672 1.00 61.53 C ATOM 825 CD LYS A 50 9.162 9.920 3.369 1.00 3.05 C ATOM 826 CE LYS A 50 9.577 11.365 3.596 1.00 50.44 C ATOM 827 NZ LYS A 50 11.032 11.570 3.352 1.00 53.20 N ATOM 0 H LYS A 50 9.469 6.542 4.576 1.00 3.22 H new ATOM 0 HA LYS A 50 8.018 7.586 6.833 1.00 64.31 H new ATOM 0 HB2 LYS A 50 7.486 8.032 3.877 1.00 53.00 H new ATOM 0 HB3 LYS A 50 7.067 9.089 5.211 1.00 53.00 H new ATOM 0 HG2 LYS A 50 9.286 9.818 5.510 1.00 61.53 H new ATOM 0 HG3 LYS A 50 9.964 8.427 4.687 1.00 61.53 H new ATOM 0 HD2 LYS A 50 9.854 9.447 2.672 1.00 3.05 H new ATOM 0 HD3 LYS A 50 8.175 9.892 2.907 1.00 3.05 H new ATOM 0 HE2 LYS A 50 9.003 12.015 2.936 1.00 50.44 H new ATOM 0 HE3 LYS A 50 9.336 11.656 4.619 1.00 50.44 H new ATOM 0 HZ1 LYS A 50 11.217 12.579 3.182 1.00 53.20 H new ATOM 0 HZ2 LYS A 50 11.571 11.254 4.183 1.00 53.20 H new ATOM 0 HZ3 LYS A 50 11.325 11.020 2.520 1.00 53.20 H new ATOM 841 N THR A 51 5.590 6.838 6.396 1.00 62.25 N ATOM 842 CA THR A 51 4.315 6.132 6.396 1.00 73.10 C ATOM 843 C THR A 51 3.149 7.105 6.263 1.00 24.14 C ATOM 844 O THR A 51 3.226 8.247 6.711 1.00 33.50 O ATOM 845 CB THR A 51 4.133 5.303 7.682 1.00 70.24 C ATOM 846 OG1 THR A 51 5.410 4.999 8.255 1.00 61.34 O ATOM 847 CG2 THR A 51 3.382 4.012 7.392 1.00 73.24 C ATOM 0 H THR A 51 5.595 7.700 6.941 1.00 62.25 H new ATOM 0 HA THR A 51 4.324 5.460 5.538 1.00 73.10 H new ATOM 0 HB THR A 51 3.550 5.894 8.388 1.00 70.24 H new ATOM 0 HG1 THR A 51 5.285 4.474 9.073 1.00 61.34 H new ATOM 0 HG21 THR A 51 3.266 3.444 8.315 1.00 73.24 H new ATOM 0 HG22 THR A 51 2.399 4.247 6.984 1.00 73.24 H new ATOM 0 HG23 THR A 51 3.943 3.419 6.669 1.00 73.24 H new ATOM 855 N GLY A 52 2.067 6.642 5.643 1.00 43.14 N ATOM 856 CA GLY A 52 0.899 7.484 5.461 1.00 52.14 C ATOM 857 C GLY A 52 -0.317 6.700 5.009 1.00 45.21 C ATOM 858 O GLY A 52 -0.189 5.598 4.472 1.00 73.14 O ATOM 0 H GLY A 52 1.979 5.699 5.264 1.00 43.14 H new ATOM 0 HA2 GLY A 52 0.672 7.992 6.398 1.00 52.14 H new ATOM 0 HA3 GLY A 52 1.123 8.257 4.726 1.00 52.14 H new ATOM 862 N PHE A 53 -1.499 7.266 5.225 1.00 53.42 N ATOM 863 CA PHE A 53 -2.743 6.611 4.838 1.00 55.31 C ATOM 864 C PHE A 53 -3.050 6.856 3.364 1.00 5.45 C ATOM 865 O PHE A 53 -2.853 7.957 2.850 1.00 2.14 O ATOM 866 CB PHE A 53 -3.901 7.118 5.701 1.00 1.43 C ATOM 867 CG PHE A 53 -4.157 6.272 6.917 1.00 40.44 C ATOM 868 CD1 PHE A 53 -4.772 5.036 6.800 1.00 52.23 C ATOM 869 CD2 PHE A 53 -3.782 6.714 8.175 1.00 74.30 C ATOM 870 CE1 PHE A 53 -5.009 4.257 7.915 1.00 1.54 C ATOM 871 CE2 PHE A 53 -4.016 5.938 9.295 1.00 50.41 C ATOM 872 CZ PHE A 53 -4.631 4.708 9.165 1.00 45.41 C ATOM 0 H PHE A 53 -1.622 8.177 5.666 1.00 53.42 H new ATOM 0 HA PHE A 53 -2.624 5.539 4.994 1.00 55.31 H new ATOM 0 HB2 PHE A 53 -3.688 8.139 6.017 1.00 1.43 H new ATOM 0 HB3 PHE A 53 -4.807 7.154 5.096 1.00 1.43 H new ATOM 0 HD1 PHE A 53 -5.069 4.678 5.825 1.00 52.23 H new ATOM 0 HD2 PHE A 53 -3.302 7.675 8.282 1.00 74.30 H new ATOM 0 HE1 PHE A 53 -5.490 3.296 7.810 1.00 1.54 H new ATOM 0 HE2 PHE A 53 -3.718 6.293 10.271 1.00 50.41 H new ATOM 0 HZ PHE A 53 -4.816 4.100 10.038 1.00 45.41 H new ATOM 882 N VAL A 54 -3.532 5.818 2.687 1.00 2.12 N ATOM 883 CA VAL A 54 -3.866 5.917 1.271 1.00 12.03 C ATOM 884 C VAL A 54 -5.023 4.990 0.913 1.00 11.52 C ATOM 885 O VAL A 54 -5.222 3.941 1.525 1.00 11.12 O ATOM 886 CB VAL A 54 -2.655 5.576 0.382 1.00 32.32 C ATOM 887 CG1 VAL A 54 -1.429 6.359 0.827 1.00 74.14 C ATOM 888 CG2 VAL A 54 -2.380 4.080 0.409 1.00 30.21 C ATOM 0 H VAL A 54 -3.700 4.899 3.097 1.00 2.12 H new ATOM 0 HA VAL A 54 -4.161 6.950 1.088 1.00 12.03 H new ATOM 0 HB VAL A 54 -2.887 5.862 -0.644 1.00 32.32 H new ATOM 0 HG11 VAL A 54 -0.583 6.105 0.188 1.00 74.14 H new ATOM 0 HG12 VAL A 54 -1.633 7.427 0.752 1.00 74.14 H new ATOM 0 HG13 VAL A 54 -1.191 6.106 1.860 1.00 74.14 H new ATOM 0 HG21 VAL A 54 -1.521 3.856 -0.224 1.00 30.21 H new ATOM 0 HG22 VAL A 54 -2.168 3.767 1.431 1.00 30.21 H new ATOM 0 HG23 VAL A 54 -3.253 3.543 0.039 1.00 30.21 H new ATOM 898 N PRO A 55 -5.804 5.384 -0.103 1.00 63.12 N ATOM 899 CA PRO A 55 -6.954 4.602 -0.568 1.00 13.44 C ATOM 900 C PRO A 55 -6.534 3.311 -1.262 1.00 21.12 C ATOM 901 O PRO A 55 -5.358 3.112 -1.564 1.00 1.21 O ATOM 902 CB PRO A 55 -7.645 5.542 -1.559 1.00 34.33 C ATOM 903 CG PRO A 55 -6.564 6.448 -2.039 1.00 25.54 C ATOM 904 CD PRO A 55 -5.625 6.623 -0.878 1.00 51.43 C ATOM 0 HA PRO A 55 -7.593 4.286 0.257 1.00 13.44 H new ATOM 0 HB2 PRO A 55 -8.092 4.988 -2.384 1.00 34.33 H new ATOM 0 HB3 PRO A 55 -8.447 6.103 -1.079 1.00 34.33 H new ATOM 0 HG2 PRO A 55 -6.047 6.019 -2.897 1.00 25.54 H new ATOM 0 HG3 PRO A 55 -6.972 7.407 -2.359 1.00 25.54 H new ATOM 0 HD2 PRO A 55 -4.594 6.743 -1.210 1.00 51.43 H new ATOM 0 HD3 PRO A 55 -5.875 7.505 -0.289 1.00 51.43 H new ATOM 912 N SER A 56 -7.504 2.437 -1.512 1.00 21.12 N ATOM 913 CA SER A 56 -7.234 1.163 -2.168 1.00 65.34 C ATOM 914 C SER A 56 -7.617 1.221 -3.644 1.00 4.30 C ATOM 915 O SER A 56 -7.979 0.208 -4.243 1.00 53.32 O ATOM 916 CB SER A 56 -8.001 0.036 -1.475 1.00 5.13 C ATOM 917 OG SER A 56 -9.400 0.205 -1.620 1.00 60.20 O ATOM 0 H SER A 56 -8.483 2.588 -1.270 1.00 21.12 H new ATOM 0 HA SER A 56 -6.165 0.964 -2.095 1.00 65.34 H new ATOM 0 HB2 SER A 56 -7.702 -0.924 -1.896 1.00 5.13 H new ATOM 0 HB3 SER A 56 -7.742 0.014 -0.416 1.00 5.13 H new ATOM 0 HG SER A 56 -9.867 -0.530 -1.169 1.00 60.20 H new ATOM 923 N ASN A 57 -7.534 2.413 -4.225 1.00 15.23 N ATOM 924 CA ASN A 57 -7.872 2.604 -5.631 1.00 11.11 C ATOM 925 C ASN A 57 -6.615 2.616 -6.496 1.00 33.31 C ATOM 926 O ASN A 57 -6.653 2.242 -7.668 1.00 1.44 O ATOM 927 CB ASN A 57 -8.645 3.911 -5.818 1.00 20.43 C ATOM 928 CG ASN A 57 -9.474 3.916 -7.088 1.00 32.34 C ATOM 929 OD1 ASN A 57 -10.294 3.025 -7.311 1.00 1.34 O ATOM 930 ND2 ASN A 57 -9.263 4.923 -7.928 1.00 30.33 N ATOM 0 H ASN A 57 -7.236 3.262 -3.744 1.00 15.23 H new ATOM 0 HA ASN A 57 -8.500 1.770 -5.945 1.00 11.11 H new ATOM 0 HB2 ASN A 57 -9.299 4.069 -4.960 1.00 20.43 H new ATOM 0 HB3 ASN A 57 -7.943 4.745 -5.842 1.00 20.43 H new ATOM 0 HD21 ASN A 57 -9.791 4.980 -8.799 1.00 30.33 H new ATOM 0 HD22 ASN A 57 -8.573 5.640 -7.702 1.00 30.33 H new ATOM 937 N TYR A 58 -5.505 3.048 -5.910 1.00 14.53 N ATOM 938 CA TYR A 58 -4.237 3.109 -6.627 1.00 54.53 C ATOM 939 C TYR A 58 -3.323 1.959 -6.218 1.00 52.50 C ATOM 940 O TYR A 58 -2.522 1.472 -7.017 1.00 74.13 O ATOM 941 CB TYR A 58 -3.542 4.447 -6.361 1.00 30.01 C ATOM 942 CG TYR A 58 -4.326 5.644 -6.850 1.00 33.13 C ATOM 943 CD1 TYR A 58 -5.549 5.976 -6.282 1.00 33.31 C ATOM 944 CD2 TYR A 58 -3.842 6.443 -7.878 1.00 74.31 C ATOM 945 CE1 TYR A 58 -6.269 7.068 -6.724 1.00 64.24 C ATOM 946 CE2 TYR A 58 -4.554 7.539 -8.326 1.00 60.22 C ATOM 947 CZ TYR A 58 -5.768 7.846 -7.748 1.00 54.41 C ATOM 948 OH TYR A 58 -6.481 8.937 -8.191 1.00 24.22 O ATOM 0 H TYR A 58 -5.457 3.361 -4.940 1.00 14.53 H new ATOM 0 HA TYR A 58 -4.447 3.020 -7.693 1.00 54.53 H new ATOM 0 HB2 TYR A 58 -3.368 4.550 -5.290 1.00 30.01 H new ATOM 0 HB3 TYR A 58 -2.565 4.442 -6.844 1.00 30.01 H new ATOM 0 HD1 TYR A 58 -5.944 5.369 -5.480 1.00 33.31 H new ATOM 0 HD2 TYR A 58 -2.893 6.203 -8.335 1.00 74.31 H new ATOM 0 HE1 TYR A 58 -7.219 7.312 -6.271 1.00 64.24 H new ATOM 0 HE2 TYR A 58 -4.162 8.152 -9.124 1.00 60.22 H new ATOM 0 HH TYR A 58 -5.989 9.377 -8.915 1.00 24.22 H new ATOM 958 N VAL A 59 -3.448 1.528 -4.967 1.00 33.15 N ATOM 959 CA VAL A 59 -2.636 0.433 -4.450 1.00 4.21 C ATOM 960 C VAL A 59 -3.480 -0.815 -4.215 1.00 54.15 C ATOM 961 O VAL A 59 -4.705 -0.741 -4.138 1.00 63.43 O ATOM 962 CB VAL A 59 -1.939 0.824 -3.133 1.00 32.12 C ATOM 963 CG1 VAL A 59 -1.243 2.168 -3.275 1.00 62.14 C ATOM 964 CG2 VAL A 59 -2.942 0.851 -1.989 1.00 50.30 C ATOM 0 H VAL A 59 -4.104 1.921 -4.292 1.00 33.15 H new ATOM 0 HA VAL A 59 -1.878 0.218 -5.204 1.00 4.21 H new ATOM 0 HB VAL A 59 -1.182 0.074 -2.905 1.00 32.12 H new ATOM 0 HG11 VAL A 59 -0.757 2.427 -2.335 1.00 62.14 H new ATOM 0 HG12 VAL A 59 -0.495 2.109 -4.066 1.00 62.14 H new ATOM 0 HG13 VAL A 59 -1.977 2.933 -3.526 1.00 62.14 H new ATOM 0 HG21 VAL A 59 -2.434 1.129 -1.066 1.00 50.30 H new ATOM 0 HG22 VAL A 59 -3.723 1.580 -2.207 1.00 50.30 H new ATOM 0 HG23 VAL A 59 -3.389 -0.136 -1.874 1.00 50.30 H new ATOM 974 N GLU A 60 -2.814 -1.961 -4.101 1.00 74.55 N ATOM 975 CA GLU A 60 -3.505 -3.225 -3.875 1.00 55.21 C ATOM 976 C GLU A 60 -2.532 -4.298 -3.397 1.00 44.42 C ATOM 977 O GLU A 60 -1.423 -4.421 -3.917 1.00 14.41 O ATOM 978 CB GLU A 60 -4.202 -3.686 -5.156 1.00 34.30 C ATOM 979 CG GLU A 60 -5.422 -4.557 -4.905 1.00 11.34 C ATOM 980 CD GLU A 60 -5.848 -5.334 -6.135 1.00 12.21 C ATOM 981 OE1 GLU A 60 -6.861 -4.951 -6.757 1.00 32.32 O ATOM 982 OE2 GLU A 60 -5.168 -6.324 -6.477 1.00 45.21 O ATOM 0 H GLU A 60 -1.799 -2.039 -4.161 1.00 74.55 H new ATOM 0 HA GLU A 60 -4.254 -3.067 -3.099 1.00 55.21 H new ATOM 0 HB2 GLU A 60 -4.503 -2.810 -5.731 1.00 34.30 H new ATOM 0 HB3 GLU A 60 -3.490 -4.240 -5.768 1.00 34.30 H new ATOM 0 HG2 GLU A 60 -5.205 -5.255 -4.096 1.00 11.34 H new ATOM 0 HG3 GLU A 60 -6.249 -3.930 -4.572 1.00 11.34 H new ATOM 990 N ARG A 61 -2.955 -5.073 -2.403 1.00 40.15 N ATOM 991 CA ARG A 61 -2.121 -6.135 -1.854 1.00 53.13 C ATOM 992 C ARG A 61 -1.792 -7.175 -2.922 1.00 33.33 C ATOM 993 O ARG A 61 -2.622 -7.489 -3.775 1.00 15.30 O ATOM 994 CB ARG A 61 -2.824 -6.805 -0.673 1.00 23.03 C ATOM 995 CG ARG A 61 -4.016 -7.656 -1.077 1.00 22.33 C ATOM 996 CD ARG A 61 -4.377 -8.661 0.006 1.00 51.11 C ATOM 997 NE ARG A 61 -3.451 -9.790 0.036 1.00 43.15 N ATOM 998 CZ ARG A 61 -3.625 -10.863 0.799 1.00 42.13 C ATOM 999 NH1 ARG A 61 -4.684 -10.953 1.590 1.00 71.31 N ATOM 1000 NH2 ARG A 61 -2.737 -11.849 0.770 1.00 31.34 N ATOM 0 H ARG A 61 -3.870 -4.985 -1.962 1.00 40.15 H new ATOM 0 HA ARG A 61 -1.189 -5.689 -1.507 1.00 53.13 H new ATOM 0 HB2 ARG A 61 -2.106 -7.429 -0.141 1.00 23.03 H new ATOM 0 HB3 ARG A 61 -3.157 -6.036 0.024 1.00 23.03 H new ATOM 0 HG2 ARG A 61 -4.873 -7.012 -1.277 1.00 22.33 H new ATOM 0 HG3 ARG A 61 -3.790 -8.184 -2.004 1.00 22.33 H new ATOM 0 HD2 ARG A 61 -4.375 -8.165 0.976 1.00 51.11 H new ATOM 0 HD3 ARG A 61 -5.390 -9.027 -0.162 1.00 51.11 H new ATOM 0 HE ARG A 61 -2.625 -9.752 -0.562 1.00 43.15 H new ATOM 0 HH11 ARG A 61 -5.368 -10.197 1.614 1.00 71.31 H new ATOM 0 HH12 ARG A 61 -4.815 -11.778 2.175 1.00 71.31 H new ATOM 0 HH21 ARG A 61 -1.921 -11.783 0.162 1.00 31.34 H new ATOM 0 HH22 ARG A 61 -2.871 -12.673 1.356 1.00 31.34 H new