USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=7 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=-0.00509 K(o=-0.0051,f=-4.1!) USER MOD Set 1.2: A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot -179:sc= -0.0536 USER MOD Single : A 19 GLN : amide:sc= -0.23 X(o=-0.23,f=-0.19) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) 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 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -2.37! C(o=-2.4!,f=-2.1!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.332 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0.012) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N VAL A 8 1.933 -7.566 4.913 1.00 74.40 N ATOM 93 CA VAL A 8 1.235 -7.398 3.644 1.00 74.44 C ATOM 94 C VAL A 8 1.904 -6.329 2.787 1.00 60.25 C ATOM 95 O VAL A 8 2.345 -5.298 3.294 1.00 54.24 O ATOM 96 CB VAL A 8 -0.242 -7.015 3.862 1.00 33.02 C ATOM 97 CG1 VAL A 8 -0.937 -6.789 2.528 1.00 34.21 C ATOM 98 CG2 VAL A 8 -0.956 -8.089 4.670 1.00 71.22 C ATOM 0 HA VAL A 8 1.282 -8.357 3.127 1.00 74.44 H new ATOM 0 HB VAL A 8 -0.279 -6.083 4.426 1.00 33.02 H new ATOM 0 HG11 VAL A 8 -1.979 -6.520 2.702 1.00 34.21 H new ATOM 0 HG12 VAL A 8 -0.438 -5.983 1.990 1.00 34.21 H new ATOM 0 HG13 VAL A 8 -0.893 -7.703 1.935 1.00 34.21 H new ATOM 0 HG21 VAL A 8 -1.998 -7.803 4.815 1.00 71.22 H new ATOM 0 HG22 VAL A 8 -0.911 -9.037 4.134 1.00 71.22 H new ATOM 0 HG23 VAL A 8 -0.471 -8.197 5.640 1.00 71.22 H new ATOM 108 N VAL A 9 1.974 -6.582 1.484 1.00 41.43 N ATOM 109 CA VAL A 9 2.588 -5.641 0.555 1.00 41.40 C ATOM 110 C VAL A 9 1.648 -5.318 -0.601 1.00 12.01 C ATOM 111 O VAL A 9 0.961 -6.197 -1.121 1.00 2.31 O ATOM 112 CB VAL A 9 3.910 -6.193 -0.012 1.00 24.03 C ATOM 113 CG1 VAL A 9 5.100 -5.549 0.683 1.00 33.31 C ATOM 114 CG2 VAL A 9 3.957 -7.707 0.127 1.00 25.34 C ATOM 0 H VAL A 9 1.613 -7.431 1.048 1.00 41.43 H new ATOM 0 HA VAL A 9 2.795 -4.730 1.117 1.00 41.40 H new ATOM 0 HB VAL A 9 3.962 -5.946 -1.072 1.00 24.03 H new ATOM 0 HG11 VAL A 9 6.025 -5.951 0.269 1.00 33.31 H new ATOM 0 HG12 VAL A 9 5.072 -4.470 0.528 1.00 33.31 H new ATOM 0 HG13 VAL A 9 5.057 -5.763 1.751 1.00 33.31 H new ATOM 0 HG21 VAL A 9 4.897 -8.081 -0.278 1.00 25.34 H new ATOM 0 HG22 VAL A 9 3.883 -7.978 1.180 1.00 25.34 H new ATOM 0 HG23 VAL A 9 3.125 -8.149 -0.421 1.00 25.34 H new ATOM 124 N VAL A 10 1.623 -4.050 -1.000 1.00 30.45 N ATOM 125 CA VAL A 10 0.767 -3.610 -2.096 1.00 14.53 C ATOM 126 C VAL A 10 1.528 -2.701 -3.055 1.00 14.41 C ATOM 127 O VAL A 10 2.343 -1.880 -2.634 1.00 22.11 O ATOM 128 CB VAL A 10 -0.475 -2.863 -1.574 1.00 3.54 C ATOM 129 CG1 VAL A 10 -1.045 -3.566 -0.351 1.00 65.30 C ATOM 130 CG2 VAL A 10 -0.130 -1.416 -1.255 1.00 61.13 C ATOM 0 H VAL A 10 2.186 -3.310 -0.581 1.00 30.45 H new ATOM 0 HA VAL A 10 0.445 -4.506 -2.626 1.00 14.53 H new ATOM 0 HB VAL A 10 -1.236 -2.868 -2.354 1.00 3.54 H new ATOM 0 HG11 VAL A 10 -1.922 -3.025 0.004 1.00 65.30 H new ATOM 0 HG12 VAL A 10 -1.330 -4.584 -0.616 1.00 65.30 H new ATOM 0 HG13 VAL A 10 -0.292 -3.594 0.437 1.00 65.30 H new ATOM 0 HG21 VAL A 10 -1.019 -0.903 -0.887 1.00 61.13 H new ATOM 0 HG22 VAL A 10 0.648 -1.387 -0.492 1.00 61.13 H new ATOM 0 HG23 VAL A 10 0.228 -0.920 -2.157 1.00 61.13 H new ATOM 140 N VAL A 11 1.256 -2.853 -4.347 1.00 43.31 N ATOM 141 CA VAL A 11 1.913 -2.045 -5.367 1.00 64.13 C ATOM 142 C VAL A 11 0.933 -1.075 -6.016 1.00 74.21 C ATOM 143 O VAL A 11 -0.156 -1.466 -6.436 1.00 62.24 O ATOM 144 CB VAL A 11 2.546 -2.927 -6.461 1.00 74.32 C ATOM 145 CG1 VAL A 11 1.554 -3.977 -6.939 1.00 12.10 C ATOM 146 CG2 VAL A 11 3.029 -2.070 -7.621 1.00 30.22 C ATOM 0 H VAL A 11 0.585 -3.529 -4.712 1.00 43.31 H new ATOM 0 HA VAL A 11 2.699 -1.481 -4.865 1.00 64.13 H new ATOM 0 HB VAL A 11 3.408 -3.442 -6.037 1.00 74.32 H new ATOM 0 HG11 VAL A 11 2.018 -4.591 -7.711 1.00 12.10 H new ATOM 0 HG12 VAL A 11 1.261 -4.609 -6.101 1.00 12.10 H new ATOM 0 HG13 VAL A 11 0.672 -3.485 -7.348 1.00 12.10 H new ATOM 0 HG21 VAL A 11 3.473 -2.708 -8.385 1.00 30.22 H new ATOM 0 HG22 VAL A 11 2.186 -1.527 -8.048 1.00 30.22 H new ATOM 0 HG23 VAL A 11 3.774 -1.360 -7.263 1.00 30.22 H new ATOM 156 N ALA A 12 1.326 0.192 -6.093 1.00 62.22 N ATOM 157 CA ALA A 12 0.482 1.219 -6.693 1.00 4.52 C ATOM 158 C ALA A 12 0.413 1.055 -8.208 1.00 22.33 C ATOM 159 O ALA A 12 1.433 1.095 -8.895 1.00 1.14 O ATOM 160 CB ALA A 12 1.000 2.603 -6.333 1.00 73.31 C ATOM 0 H ALA A 12 2.223 0.532 -5.748 1.00 62.22 H new ATOM 0 HA ALA A 12 -0.526 1.106 -6.295 1.00 4.52 H new ATOM 0 HB1 ALA A 12 0.361 3.360 -6.787 1.00 73.31 H new ATOM 0 HB2 ALA A 12 0.992 2.724 -5.250 1.00 73.31 H new ATOM 0 HB3 ALA A 12 2.019 2.718 -6.704 1.00 73.31 H new ATOM 166 N LYS A 13 -0.799 0.871 -8.722 1.00 45.24 N ATOM 167 CA LYS A 13 -1.004 0.702 -10.156 1.00 2.32 C ATOM 168 C LYS A 13 -1.090 2.054 -10.857 1.00 34.25 C ATOM 169 O LYS A 13 -1.016 2.135 -12.083 1.00 72.40 O ATOM 170 CB LYS A 13 -2.279 -0.103 -10.419 1.00 4.50 C ATOM 171 CG LYS A 13 -3.523 0.512 -9.806 1.00 74.40 C ATOM 172 CD LYS A 13 -4.705 -0.441 -9.866 1.00 64.32 C ATOM 173 CE LYS A 13 -5.047 -0.814 -11.300 1.00 43.35 C ATOM 174 NZ LYS A 13 -6.303 -1.609 -11.383 1.00 1.24 N ATOM 0 H LYS A 13 -1.654 0.835 -8.167 1.00 45.24 H new ATOM 0 HA LYS A 13 -0.149 0.158 -10.558 1.00 2.32 H new ATOM 0 HB2 LYS A 13 -2.423 -0.198 -11.495 1.00 4.50 H new ATOM 0 HB3 LYS A 13 -2.150 -1.111 -10.025 1.00 4.50 H new ATOM 0 HG2 LYS A 13 -3.324 0.781 -8.769 1.00 74.40 H new ATOM 0 HG3 LYS A 13 -3.771 1.434 -10.332 1.00 74.40 H new ATOM 0 HD2 LYS A 13 -4.476 -1.343 -9.299 1.00 64.32 H new ATOM 0 HD3 LYS A 13 -5.571 0.021 -9.393 1.00 64.32 H new ATOM 0 HE2 LYS A 13 -5.151 0.093 -11.896 1.00 43.35 H new ATOM 0 HE3 LYS A 13 -4.226 -1.386 -11.732 1.00 43.35 H new ATOM 0 HZ1 LYS A 13 -6.501 -1.843 -12.377 1.00 1.24 H new ATOM 0 HZ2 LYS A 13 -6.195 -2.487 -10.836 1.00 1.24 H new ATOM 0 HZ3 LYS A 13 -7.092 -1.053 -10.995 1.00 1.24 H new ATOM 188 N PHE A 14 -1.245 3.113 -10.070 1.00 72.44 N ATOM 189 CA PHE A 14 -1.342 4.463 -10.615 1.00 65.13 C ATOM 190 C PHE A 14 -0.541 5.449 -9.769 1.00 64.44 C ATOM 191 O PHE A 14 0.136 5.061 -8.818 1.00 13.01 O ATOM 192 CB PHE A 14 -2.806 4.904 -10.686 1.00 53.33 C ATOM 193 CG PHE A 14 -3.680 3.958 -11.458 1.00 34.22 C ATOM 194 CD1 PHE A 14 -3.332 3.560 -12.737 1.00 41.33 C ATOM 195 CD2 PHE A 14 -4.851 3.468 -10.902 1.00 10.13 C ATOM 196 CE1 PHE A 14 -4.135 2.690 -13.450 1.00 31.23 C ATOM 197 CE2 PHE A 14 -5.659 2.597 -11.610 1.00 72.23 C ATOM 198 CZ PHE A 14 -5.299 2.207 -12.885 1.00 22.33 C ATOM 0 H PHE A 14 -1.306 3.063 -9.053 1.00 72.44 H new ATOM 0 HA PHE A 14 -0.925 4.453 -11.622 1.00 65.13 H new ATOM 0 HB2 PHE A 14 -3.197 5.003 -9.673 1.00 53.33 H new ATOM 0 HB3 PHE A 14 -2.858 5.891 -11.145 1.00 53.33 H new ATOM 0 HD1 PHE A 14 -2.422 3.934 -13.183 1.00 41.33 H new ATOM 0 HD2 PHE A 14 -5.136 3.770 -9.905 1.00 10.13 H new ATOM 0 HE1 PHE A 14 -3.853 2.388 -14.448 1.00 31.23 H new ATOM 0 HE2 PHE A 14 -6.570 2.223 -11.167 1.00 72.23 H new ATOM 0 HZ PHE A 14 -5.927 1.525 -13.439 1.00 22.33 H new ATOM 208 N ASP A 15 -0.624 6.727 -10.125 1.00 22.01 N ATOM 209 CA ASP A 15 0.091 7.770 -9.399 1.00 43.04 C ATOM 210 C ASP A 15 -0.873 8.620 -8.578 1.00 32.03 C ATOM 211 O ASP A 15 -1.977 8.931 -9.025 1.00 21.41 O ATOM 212 CB ASP A 15 0.868 8.656 -10.374 1.00 42.34 C ATOM 213 CG ASP A 15 0.210 8.735 -11.738 1.00 52.21 C ATOM 214 OD1 ASP A 15 -1.037 8.784 -11.793 1.00 55.22 O ATOM 215 OD2 ASP A 15 0.942 8.748 -12.749 1.00 30.34 O ATOM 0 H ASP A 15 -1.179 7.065 -10.911 1.00 22.01 H new ATOM 0 HA ASP A 15 0.793 7.289 -8.717 1.00 43.04 H new ATOM 0 HB2 ASP A 15 0.955 9.660 -9.958 1.00 42.34 H new ATOM 0 HB3 ASP A 15 1.881 8.268 -10.485 1.00 42.34 H new ATOM 221 N TYR A 16 -0.449 8.991 -7.375 1.00 4.30 N ATOM 222 CA TYR A 16 -1.275 9.801 -6.490 1.00 13.03 C ATOM 223 C TYR A 16 -0.412 10.690 -5.600 1.00 41.30 C ATOM 224 O TYR A 16 0.699 10.317 -5.220 1.00 73.42 O ATOM 225 CB TYR A 16 -2.164 8.905 -5.625 1.00 14.24 C ATOM 226 CG TYR A 16 -2.627 9.565 -4.346 1.00 30.12 C ATOM 227 CD1 TYR A 16 -3.733 10.407 -4.336 1.00 24.00 C ATOM 228 CD2 TYR A 16 -1.960 9.346 -3.147 1.00 20.43 C ATOM 229 CE1 TYR A 16 -4.160 11.012 -3.171 1.00 33.11 C ATOM 230 CE2 TYR A 16 -2.381 9.946 -1.975 1.00 71.23 C ATOM 231 CZ TYR A 16 -3.481 10.779 -1.993 1.00 12.52 C ATOM 232 OH TYR A 16 -3.904 11.379 -0.829 1.00 43.21 O ATOM 0 H TYR A 16 0.463 8.743 -6.991 1.00 4.30 H new ATOM 0 HA TYR A 16 -1.906 10.440 -7.108 1.00 13.03 H new ATOM 0 HB2 TYR A 16 -3.036 8.604 -6.205 1.00 14.24 H new ATOM 0 HB3 TYR A 16 -1.617 7.995 -5.377 1.00 14.24 H new ATOM 0 HD1 TYR A 16 -4.268 10.591 -5.256 1.00 24.00 H new ATOM 0 HD2 TYR A 16 -1.098 8.696 -3.130 1.00 20.43 H new ATOM 0 HE1 TYR A 16 -5.021 11.664 -3.182 1.00 33.11 H new ATOM 0 HE2 TYR A 16 -1.852 9.764 -1.051 1.00 71.23 H new ATOM 0 HH TYR A 16 -3.308 11.123 -0.094 1.00 43.21 H new ATOM 242 N VAL A 17 -0.930 11.869 -5.271 1.00 31.33 N ATOM 243 CA VAL A 17 -0.209 12.813 -4.425 1.00 24.34 C ATOM 244 C VAL A 17 -0.852 12.916 -3.047 1.00 14.20 C ATOM 245 O VAL A 17 -1.972 13.407 -2.907 1.00 2.51 O ATOM 246 CB VAL A 17 -0.160 14.213 -5.063 1.00 54.34 C ATOM 247 CG1 VAL A 17 0.555 15.194 -4.144 1.00 24.51 C ATOM 248 CG2 VAL A 17 0.519 14.155 -6.424 1.00 34.41 C ATOM 0 H VAL A 17 -1.847 12.194 -5.578 1.00 31.33 H new ATOM 0 HA VAL A 17 0.808 12.434 -4.321 1.00 24.34 H new ATOM 0 HB VAL A 17 -1.182 14.564 -5.206 1.00 54.34 H new ATOM 0 HG11 VAL A 17 0.580 16.178 -4.611 1.00 24.51 H new ATOM 0 HG12 VAL A 17 0.023 15.257 -3.194 1.00 24.51 H new ATOM 0 HG13 VAL A 17 1.574 14.850 -3.967 1.00 24.51 H new ATOM 0 HG21 VAL A 17 0.545 15.153 -6.861 1.00 34.41 H new ATOM 0 HG22 VAL A 17 1.537 13.784 -6.307 1.00 34.41 H new ATOM 0 HG23 VAL A 17 -0.038 13.486 -7.080 1.00 34.41 H new ATOM 258 N ALA A 18 -0.134 12.451 -2.029 1.00 55.53 N ATOM 259 CA ALA A 18 -0.633 12.494 -0.660 1.00 11.52 C ATOM 260 C ALA A 18 -1.276 13.842 -0.352 1.00 12.34 C ATOM 261 O ALA A 18 -0.603 14.775 0.087 1.00 30.11 O ATOM 262 CB ALA A 18 0.495 12.208 0.322 1.00 62.35 C ATOM 0 H ALA A 18 0.795 12.040 -2.127 1.00 55.53 H new ATOM 0 HA ALA A 18 -1.397 11.724 -0.553 1.00 11.52 H new ATOM 0 HB1 ALA A 18 0.108 12.243 1.341 1.00 62.35 H new ATOM 0 HB2 ALA A 18 0.907 11.219 0.124 1.00 62.35 H new ATOM 0 HB3 ALA A 18 1.278 12.957 0.205 1.00 62.35 H new ATOM 268 N GLN A 19 -2.581 13.937 -0.585 1.00 42.22 N ATOM 269 CA GLN A 19 -3.313 15.172 -0.333 1.00 34.03 C ATOM 270 C GLN A 19 -2.877 15.804 0.985 1.00 72.32 C ATOM 271 O GLN A 19 -2.277 16.879 0.999 1.00 32.45 O ATOM 272 CB GLN A 19 -4.818 14.901 -0.309 1.00 71.32 C ATOM 273 CG GLN A 19 -5.575 15.572 -1.445 1.00 31.43 C ATOM 274 CD GLN A 19 -5.100 15.117 -2.810 1.00 42.22 C ATOM 275 OE1 GLN A 19 -5.480 14.049 -3.289 1.00 60.31 O ATOM 276 NE2 GLN A 19 -4.264 15.929 -3.446 1.00 52.54 N ATOM 0 H GLN A 19 -3.153 13.174 -0.948 1.00 42.22 H new ATOM 0 HA GLN A 19 -3.089 15.869 -1.141 1.00 34.03 H new ATOM 0 HB2 GLN A 19 -4.986 13.825 -0.357 1.00 71.32 H new ATOM 0 HB3 GLN A 19 -5.226 15.245 0.642 1.00 71.32 H new ATOM 0 HG2 GLN A 19 -6.639 15.357 -1.344 1.00 31.43 H new ATOM 0 HG3 GLN A 19 -5.459 16.653 -1.366 1.00 31.43 H new ATOM 0 HE21 GLN A 19 -3.975 16.805 -3.012 1.00 52.54 H new ATOM 0 HE22 GLN A 19 -3.911 15.676 -4.369 1.00 52.54 H new ATOM 285 N GLN A 20 -3.184 15.132 2.089 1.00 23.45 N ATOM 286 CA GLN A 20 -2.824 15.629 3.411 1.00 22.30 C ATOM 287 C GLN A 20 -1.400 15.223 3.777 1.00 20.25 C ATOM 288 O GLN A 20 -0.909 14.185 3.335 1.00 51.20 O ATOM 289 CB GLN A 20 -3.804 15.101 4.461 1.00 30.12 C ATOM 290 CG GLN A 20 -4.711 16.174 5.040 1.00 74.40 C ATOM 291 CD GLN A 20 -5.705 15.619 6.042 1.00 74.44 C ATOM 292 OE1 GLN A 20 -6.070 14.445 5.986 1.00 72.42 O ATOM 293 NE2 GLN A 20 -6.148 16.464 6.967 1.00 73.15 N ATOM 0 H GLN A 20 -3.681 14.242 2.094 1.00 23.45 H new ATOM 0 HA GLN A 20 -2.877 16.718 3.389 1.00 22.30 H new ATOM 0 HB2 GLN A 20 -4.419 14.321 4.012 1.00 30.12 H new ATOM 0 HB3 GLN A 20 -3.241 14.637 5.271 1.00 30.12 H new ATOM 0 HG2 GLN A 20 -4.102 16.938 5.523 1.00 74.40 H new ATOM 0 HG3 GLN A 20 -5.252 16.663 4.230 1.00 74.40 H new ATOM 0 HE21 GLN A 20 -5.818 17.429 6.976 1.00 73.15 H new ATOM 0 HE22 GLN A 20 -6.818 16.147 7.668 1.00 73.15 H new ATOM 302 N GLU A 21 -0.744 16.049 4.587 1.00 23.45 N ATOM 303 CA GLU A 21 0.623 15.774 5.010 1.00 54.15 C ATOM 304 C GLU A 21 0.719 14.413 5.693 1.00 55.25 C ATOM 305 O GLU A 21 1.779 13.787 5.705 1.00 24.30 O ATOM 306 CB GLU A 21 1.116 16.869 5.960 1.00 44.42 C ATOM 307 CG GLU A 21 0.255 17.031 7.200 1.00 14.33 C ATOM 308 CD GLU A 21 1.037 17.556 8.388 1.00 54.32 C ATOM 309 OE1 GLU A 21 0.762 17.112 9.523 1.00 25.31 O ATOM 310 OE2 GLU A 21 1.923 18.412 8.185 1.00 53.34 O ATOM 0 H GLU A 21 -1.137 16.912 4.962 1.00 23.45 H new ATOM 0 HA GLU A 21 1.255 15.760 4.122 1.00 54.15 H new ATOM 0 HB2 GLU A 21 2.138 16.641 6.264 1.00 44.42 H new ATOM 0 HB3 GLU A 21 1.147 17.817 5.423 1.00 44.42 H new ATOM 0 HG2 GLU A 21 -0.567 17.713 6.981 1.00 14.33 H new ATOM 0 HG3 GLU A 21 -0.189 16.069 7.458 1.00 14.33 H new ATOM 318 N GLN A 22 -0.394 13.963 6.262 1.00 71.34 N ATOM 319 CA GLN A 22 -0.435 12.678 6.948 1.00 25.44 C ATOM 320 C GLN A 22 -0.344 11.526 5.952 1.00 21.11 C ATOM 321 O GLN A 22 0.275 10.499 6.231 1.00 53.13 O ATOM 322 CB GLN A 22 -1.719 12.555 7.771 1.00 64.25 C ATOM 323 CG GLN A 22 -1.710 11.384 8.741 1.00 72.32 C ATOM 324 CD GLN A 22 -2.386 11.714 10.058 1.00 1.40 C ATOM 325 OE1 GLN A 22 -3.563 12.070 10.093 1.00 74.54 O ATOM 326 NE2 GLN A 22 -1.640 11.596 11.150 1.00 34.33 N ATOM 0 H GLN A 22 -1.279 14.469 6.261 1.00 71.34 H new ATOM 0 HA GLN A 22 0.424 12.625 7.617 1.00 25.44 H new ATOM 0 HB2 GLN A 22 -1.872 13.478 8.330 1.00 64.25 H new ATOM 0 HB3 GLN A 22 -2.566 12.448 7.094 1.00 64.25 H new ATOM 0 HG2 GLN A 22 -2.212 10.533 8.282 1.00 72.32 H new ATOM 0 HG3 GLN A 22 -0.680 11.082 8.931 1.00 72.32 H new ATOM 0 HE21 GLN A 22 -0.668 11.297 11.074 1.00 34.33 H new ATOM 0 HE22 GLN A 22 -2.039 11.804 12.065 1.00 34.33 H new ATOM 335 N GLU A 23 -0.966 11.703 4.790 1.00 13.52 N ATOM 336 CA GLU A 23 -0.954 10.678 3.754 1.00 31.13 C ATOM 337 C GLU A 23 0.448 10.501 3.178 1.00 22.43 C ATOM 338 O GLU A 23 1.367 11.252 3.509 1.00 21.10 O ATOM 339 CB GLU A 23 -1.935 11.040 2.636 1.00 11.00 C ATOM 340 CG GLU A 23 -3.385 11.074 3.087 1.00 44.14 C ATOM 341 CD GLU A 23 -4.224 12.045 2.278 1.00 60.21 C ATOM 342 OE1 GLU A 23 -5.409 12.233 2.623 1.00 24.52 O ATOM 343 OE2 GLU A 23 -3.696 12.615 1.301 1.00 12.05 O ATOM 0 H GLU A 23 -1.484 12.546 4.543 1.00 13.52 H new ATOM 0 HA GLU A 23 -1.262 9.736 4.208 1.00 31.13 H new ATOM 0 HB2 GLU A 23 -1.666 12.015 2.230 1.00 11.00 H new ATOM 0 HB3 GLU A 23 -1.832 10.318 1.826 1.00 11.00 H new ATOM 0 HG2 GLU A 23 -3.811 10.074 3.004 1.00 44.14 H new ATOM 0 HG3 GLU A 23 -3.428 11.352 4.140 1.00 44.14 H new ATOM 351 N LEU A 24 0.605 9.503 2.315 1.00 50.51 N ATOM 352 CA LEU A 24 1.895 9.226 1.692 1.00 75.31 C ATOM 353 C LEU A 24 1.792 9.296 0.172 1.00 53.43 C ATOM 354 O LEU A 24 0.742 9.010 -0.402 1.00 73.32 O ATOM 355 CB LEU A 24 2.404 7.849 2.118 1.00 31.05 C ATOM 356 CG LEU A 24 3.732 7.827 2.875 1.00 54.41 C ATOM 357 CD1 LEU A 24 4.011 6.438 3.425 1.00 1.33 C ATOM 358 CD2 LEU A 24 4.868 8.282 1.970 1.00 54.33 C ATOM 0 H LEU A 24 -0.145 8.872 2.031 1.00 50.51 H new ATOM 0 HA LEU A 24 2.602 9.986 2.025 1.00 75.31 H new ATOM 0 HB2 LEU A 24 1.644 7.381 2.744 1.00 31.05 H new ATOM 0 HB3 LEU A 24 2.507 7.231 1.226 1.00 31.05 H new ATOM 0 HG LEU A 24 3.661 8.519 3.714 1.00 54.41 H new ATOM 0 HD11 LEU A 24 4.960 6.443 3.960 1.00 1.33 H new ATOM 0 HD12 LEU A 24 3.211 6.149 4.107 1.00 1.33 H new ATOM 0 HD13 LEU A 24 4.062 5.724 2.603 1.00 1.33 H new ATOM 0 HD21 LEU A 24 5.806 8.260 2.525 1.00 54.33 H new ATOM 0 HD22 LEU A 24 4.939 7.614 1.111 1.00 54.33 H new ATOM 0 HD23 LEU A 24 4.674 9.298 1.625 1.00 54.33 H new ATOM 370 N ASP A 25 2.889 9.675 -0.473 1.00 72.12 N ATOM 371 CA ASP A 25 2.924 9.779 -1.927 1.00 5.12 C ATOM 372 C ASP A 25 3.190 8.418 -2.563 1.00 0.25 C ATOM 373 O ASP A 25 4.007 7.640 -2.069 1.00 13.53 O ATOM 374 CB ASP A 25 3.996 10.778 -2.364 1.00 13.44 C ATOM 375 CG ASP A 25 5.260 10.671 -1.532 1.00 74.01 C ATOM 376 OD1 ASP A 25 5.739 9.537 -1.324 1.00 43.01 O ATOM 377 OD2 ASP A 25 5.769 11.721 -1.090 1.00 71.43 O ATOM 0 H ASP A 25 3.766 9.916 -0.012 1.00 72.12 H new ATOM 0 HA ASP A 25 1.950 10.134 -2.264 1.00 5.12 H new ATOM 0 HB2 ASP A 25 4.240 10.610 -3.413 1.00 13.44 H new ATOM 0 HB3 ASP A 25 3.598 11.790 -2.287 1.00 13.44 H new ATOM 383 N ILE A 26 2.495 8.136 -3.660 1.00 40.13 N ATOM 384 CA ILE A 26 2.657 6.869 -4.362 1.00 42.14 C ATOM 385 C ILE A 26 3.168 7.090 -5.783 1.00 14.21 C ATOM 386 O ILE A 26 3.263 8.224 -6.251 1.00 43.14 O ATOM 387 CB ILE A 26 1.334 6.085 -4.420 1.00 50.13 C ATOM 388 CG1 ILE A 26 0.513 6.517 -5.637 1.00 4.24 C ATOM 389 CG2 ILE A 26 0.540 6.291 -3.139 1.00 22.04 C ATOM 390 CD1 ILE A 26 -0.810 5.793 -5.761 1.00 54.25 C ATOM 0 H ILE A 26 1.814 8.768 -4.082 1.00 40.13 H new ATOM 0 HA ILE A 26 3.389 6.288 -3.801 1.00 42.14 H new ATOM 0 HB ILE A 26 1.562 5.023 -4.517 1.00 50.13 H new ATOM 0 HG12 ILE A 26 0.327 7.589 -5.578 1.00 4.24 H new ATOM 0 HG13 ILE A 26 1.099 6.344 -6.540 1.00 4.24 H new ATOM 0 HG21 ILE A 26 -0.393 5.730 -3.195 1.00 22.04 H new ATOM 0 HG22 ILE A 26 1.124 5.939 -2.288 1.00 22.04 H new ATOM 0 HG23 ILE A 26 0.319 7.351 -3.014 1.00 22.04 H new ATOM 0 HD11 ILE A 26 -1.338 6.149 -6.645 1.00 54.25 H new ATOM 0 HD12 ILE A 26 -0.631 4.722 -5.852 1.00 54.25 H new ATOM 0 HD13 ILE A 26 -1.415 5.986 -4.875 1.00 54.25 H new ATOM 402 N LYS A 27 3.493 5.997 -6.464 1.00 3.41 N ATOM 403 CA LYS A 27 3.991 6.068 -7.832 1.00 64.23 C ATOM 404 C LYS A 27 3.652 4.795 -8.603 1.00 55.42 C ATOM 405 O LYS A 27 3.729 3.692 -8.062 1.00 35.23 O ATOM 406 CB LYS A 27 5.506 6.290 -7.836 1.00 32.02 C ATOM 407 CG LYS A 27 6.139 6.149 -9.210 1.00 34.23 C ATOM 408 CD LYS A 27 5.741 7.294 -10.127 1.00 14.41 C ATOM 409 CE LYS A 27 6.200 8.635 -9.575 1.00 30.13 C ATOM 410 NZ LYS A 27 6.588 9.577 -10.661 1.00 71.33 N ATOM 0 H LYS A 27 3.420 5.051 -6.091 1.00 3.41 H new ATOM 0 HA LYS A 27 3.505 6.910 -8.324 1.00 64.23 H new ATOM 0 HB2 LYS A 27 5.720 7.286 -7.447 1.00 32.02 H new ATOM 0 HB3 LYS A 27 5.971 5.576 -7.156 1.00 32.02 H new ATOM 0 HG2 LYS A 27 7.224 6.121 -9.111 1.00 34.23 H new ATOM 0 HG3 LYS A 27 5.836 5.202 -9.656 1.00 34.23 H new ATOM 0 HD2 LYS A 27 6.175 7.138 -11.115 1.00 14.41 H new ATOM 0 HD3 LYS A 27 4.658 7.302 -10.252 1.00 14.41 H new ATOM 0 HE2 LYS A 27 5.400 9.076 -8.980 1.00 30.13 H new ATOM 0 HE3 LYS A 27 7.047 8.482 -8.907 1.00 30.13 H new ATOM 0 HZ1 LYS A 27 6.895 10.479 -10.245 1.00 71.33 H new ATOM 0 HZ2 LYS A 27 7.368 9.167 -11.213 1.00 71.33 H new ATOM 0 HZ3 LYS A 27 5.772 9.743 -11.284 1.00 71.33 H new ATOM 424 N LYS A 28 3.279 4.956 -9.867 1.00 74.22 N ATOM 425 CA LYS A 28 2.930 3.820 -10.713 1.00 14.32 C ATOM 426 C LYS A 28 4.048 2.783 -10.719 1.00 55.41 C ATOM 427 O LYS A 28 5.183 3.083 -11.088 1.00 41.12 O ATOM 428 CB LYS A 28 2.647 4.290 -12.142 1.00 12.24 C ATOM 429 CG LYS A 28 2.558 3.155 -13.148 1.00 53.44 C ATOM 430 CD LYS A 28 1.570 3.471 -14.257 1.00 72.55 C ATOM 431 CE LYS A 28 2.197 3.292 -15.632 1.00 31.23 C ATOM 432 NZ LYS A 28 1.361 3.896 -16.705 1.00 63.11 N ATOM 0 H LYS A 28 3.210 5.863 -10.329 1.00 74.22 H new ATOM 0 HA LYS A 28 2.031 3.357 -10.305 1.00 14.32 H new ATOM 0 HB2 LYS A 28 1.711 4.849 -12.153 1.00 12.24 H new ATOM 0 HB3 LYS A 28 3.433 4.978 -12.452 1.00 12.24 H new ATOM 0 HG2 LYS A 28 3.542 2.970 -13.578 1.00 53.44 H new ATOM 0 HG3 LYS A 28 2.255 2.240 -12.640 1.00 53.44 H new ATOM 0 HD2 LYS A 28 0.699 2.821 -14.166 1.00 72.55 H new ATOM 0 HD3 LYS A 28 1.216 4.496 -14.148 1.00 72.55 H new ATOM 0 HE2 LYS A 28 3.187 3.749 -15.642 1.00 31.23 H new ATOM 0 HE3 LYS A 28 2.334 2.230 -15.833 1.00 31.23 H new ATOM 0 HZ1 LYS A 28 1.822 3.753 -17.626 1.00 63.11 H new ATOM 0 HZ2 LYS A 28 0.425 3.443 -16.712 1.00 63.11 H new ATOM 0 HZ3 LYS A 28 1.251 4.915 -16.527 1.00 63.11 H new ATOM 446 N ASN A 29 3.720 1.562 -10.309 1.00 51.15 N ATOM 447 CA ASN A 29 4.697 0.481 -10.268 1.00 1.10 C ATOM 448 C ASN A 29 5.624 0.630 -9.065 1.00 64.23 C ATOM 449 O ASN A 29 6.830 0.408 -9.168 1.00 23.51 O ATOM 450 CB ASN A 29 5.518 0.459 -11.559 1.00 51.24 C ATOM 451 CG ASN A 29 5.499 -0.899 -12.234 1.00 11.33 C ATOM 452 OD1 ASN A 29 6.157 -1.837 -11.785 1.00 31.32 O ATOM 453 ND2 ASN A 29 4.742 -1.009 -13.319 1.00 43.41 N ATOM 0 H ASN A 29 2.785 1.297 -10.000 1.00 51.15 H new ATOM 0 HA ASN A 29 4.156 -0.461 -10.173 1.00 1.10 H new ATOM 0 HB2 ASN A 29 5.128 1.209 -12.247 1.00 51.24 H new ATOM 0 HB3 ASN A 29 6.548 0.736 -11.336 1.00 51.24 H new ATOM 0 HD21 ASN A 29 4.689 -1.898 -13.816 1.00 43.41 H new ATOM 0 HD22 ASN A 29 4.213 -0.204 -13.656 1.00 43.41 H new ATOM 460 N GLU A 30 5.051 1.007 -7.927 1.00 44.11 N ATOM 461 CA GLU A 30 5.826 1.186 -6.705 1.00 52.50 C ATOM 462 C GLU A 30 5.325 0.258 -5.603 1.00 12.33 C ATOM 463 O GLU A 30 4.197 0.391 -5.129 1.00 33.24 O ATOM 464 CB GLU A 30 5.752 2.640 -6.236 1.00 34.32 C ATOM 465 CG GLU A 30 6.831 3.013 -5.233 1.00 3.23 C ATOM 466 CD GLU A 30 7.840 3.992 -5.799 1.00 42.54 C ATOM 467 OE1 GLU A 30 8.622 3.590 -6.687 1.00 51.33 O ATOM 468 OE2 GLU A 30 7.850 5.159 -5.356 1.00 31.24 O ATOM 0 H GLU A 30 4.054 1.194 -7.826 1.00 44.11 H new ATOM 0 HA GLU A 30 6.864 0.935 -6.923 1.00 52.50 H new ATOM 0 HB2 GLU A 30 5.831 3.297 -7.102 1.00 34.32 H new ATOM 0 HB3 GLU A 30 4.774 2.819 -5.788 1.00 34.32 H new ATOM 0 HG2 GLU A 30 6.365 3.448 -4.349 1.00 3.23 H new ATOM 0 HG3 GLU A 30 7.349 2.110 -4.909 1.00 3.23 H new ATOM 476 N ARG A 31 6.172 -0.684 -5.199 1.00 55.41 N ATOM 477 CA ARG A 31 5.816 -1.635 -4.154 1.00 45.42 C ATOM 478 C ARG A 31 6.002 -1.019 -2.771 1.00 14.53 C ATOM 479 O ARG A 31 7.099 -0.586 -2.415 1.00 14.22 O ATOM 480 CB ARG A 31 6.664 -2.903 -4.278 1.00 73.22 C ATOM 481 CG ARG A 31 6.168 -3.866 -5.345 1.00 31.40 C ATOM 482 CD ARG A 31 6.158 -3.217 -6.720 1.00 70.33 C ATOM 483 NE ARG A 31 6.770 -4.071 -7.733 1.00 44.22 N ATOM 484 CZ ARG A 31 8.078 -4.118 -7.962 1.00 54.40 C ATOM 485 NH1 ARG A 31 8.906 -3.364 -7.251 1.00 22.11 N ATOM 486 NH2 ARG A 31 8.560 -4.921 -8.901 1.00 52.15 N ATOM 0 H ARG A 31 7.110 -0.808 -5.580 1.00 55.41 H new ATOM 0 HA ARG A 31 4.765 -1.895 -4.278 1.00 45.42 H new ATOM 0 HB2 ARG A 31 7.692 -2.621 -4.505 1.00 73.22 H new ATOM 0 HB3 ARG A 31 6.678 -3.416 -3.316 1.00 73.22 H new ATOM 0 HG2 ARG A 31 6.805 -4.750 -5.363 1.00 31.40 H new ATOM 0 HG3 ARG A 31 5.162 -4.203 -5.093 1.00 31.40 H new ATOM 0 HD2 ARG A 31 5.131 -2.993 -7.007 1.00 70.33 H new ATOM 0 HD3 ARG A 31 6.691 -2.267 -6.676 1.00 70.33 H new ATOM 0 HE ARG A 31 6.160 -4.664 -8.296 1.00 44.22 H new ATOM 0 HH11 ARG A 31 8.539 -2.747 -6.527 1.00 22.11 H new ATOM 0 HH12 ARG A 31 9.910 -3.402 -7.428 1.00 22.11 H new ATOM 0 HH21 ARG A 31 7.926 -5.503 -9.448 1.00 52.15 H new ATOM 0 HH22 ARG A 31 9.564 -4.956 -9.076 1.00 52.15 H new ATOM 500 N LEU A 32 4.925 -0.983 -1.994 1.00 23.32 N ATOM 501 CA LEU A 32 4.970 -0.420 -0.650 1.00 75.30 C ATOM 502 C LEU A 32 4.649 -1.482 0.397 1.00 2.34 C ATOM 503 O LEU A 32 4.214 -2.584 0.063 1.00 14.10 O ATOM 504 CB LEU A 32 3.983 0.744 -0.531 1.00 34.04 C ATOM 505 CG LEU A 32 4.402 2.051 -1.204 1.00 12.43 C ATOM 506 CD1 LEU A 32 5.828 2.416 -0.819 1.00 35.41 C ATOM 507 CD2 LEU A 32 4.268 1.940 -2.716 1.00 13.55 C ATOM 0 H LEU A 32 4.010 -1.337 -2.272 1.00 23.32 H new ATOM 0 HA LEU A 32 5.980 -0.053 -0.470 1.00 75.30 H new ATOM 0 HB2 LEU A 32 3.029 0.430 -0.955 1.00 34.04 H new ATOM 0 HB3 LEU A 32 3.812 0.942 0.527 1.00 34.04 H new ATOM 0 HG LEU A 32 3.739 2.844 -0.858 1.00 12.43 H new ATOM 0 HD11 LEU A 32 6.109 3.349 -1.307 1.00 35.41 H new ATOM 0 HD12 LEU A 32 5.893 2.538 0.262 1.00 35.41 H new ATOM 0 HD13 LEU A 32 6.505 1.622 -1.136 1.00 35.41 H new ATOM 0 HD21 LEU A 32 4.571 2.880 -3.178 1.00 13.55 H new ATOM 0 HD22 LEU A 32 4.906 1.135 -3.080 1.00 13.55 H new ATOM 0 HD23 LEU A 32 3.231 1.726 -2.975 1.00 13.55 H new ATOM 519 N TRP A 33 4.866 -1.142 1.662 1.00 5.12 N ATOM 520 CA TRP A 33 4.598 -2.067 2.758 1.00 50.33 C ATOM 521 C TRP A 33 3.317 -1.685 3.492 1.00 43.32 C ATOM 522 O TRP A 33 3.224 -0.607 4.080 1.00 43.00 O ATOM 523 CB TRP A 33 5.774 -2.086 3.736 1.00 52.44 C ATOM 524 CG TRP A 33 7.063 -2.520 3.106 1.00 12.51 C ATOM 525 CD1 TRP A 33 7.530 -3.799 2.994 1.00 31.21 C ATOM 526 CD2 TRP A 33 8.051 -1.676 2.505 1.00 33.44 C ATOM 527 NE1 TRP A 33 8.749 -3.800 2.359 1.00 34.40 N ATOM 528 CE2 TRP A 33 9.090 -2.511 2.048 1.00 74.12 C ATOM 529 CE3 TRP A 33 8.158 -0.297 2.306 1.00 2.02 C ATOM 530 CZ2 TRP A 33 10.219 -2.009 1.407 1.00 11.11 C ATOM 531 CZ3 TRP A 33 9.280 0.199 1.670 1.00 73.13 C ATOM 532 CH2 TRP A 33 10.298 -0.654 1.226 1.00 22.55 C ATOM 0 H TRP A 33 5.226 -0.234 1.955 1.00 5.12 H new ATOM 0 HA TRP A 33 4.469 -3.064 2.336 1.00 50.33 H new ATOM 0 HB2 TRP A 33 5.902 -1.090 4.159 1.00 52.44 H new ATOM 0 HB3 TRP A 33 5.539 -2.756 4.563 1.00 52.44 H new ATOM 0 HD1 TRP A 33 7.017 -4.679 3.352 1.00 31.21 H new ATOM 0 HE1 TRP A 33 9.309 -4.627 2.153 1.00 34.40 H new ATOM 0 HE3 TRP A 33 7.378 0.369 2.643 1.00 2.02 H new ATOM 0 HZ2 TRP A 33 11.005 -2.665 1.064 1.00 11.11 H new ATOM 0 HZ3 TRP A 33 9.373 1.263 1.513 1.00 73.13 H new ATOM 0 HH2 TRP A 33 11.162 -0.235 0.731 1.00 22.55 H new ATOM 543 N LEU A 34 2.331 -2.575 3.453 1.00 12.23 N ATOM 544 CA LEU A 34 1.055 -2.331 4.116 1.00 43.21 C ATOM 545 C LEU A 34 1.161 -2.590 5.615 1.00 61.11 C ATOM 546 O LEU A 34 1.632 -3.644 6.043 1.00 5.24 O ATOM 547 CB LEU A 34 -0.034 -3.219 3.510 1.00 52.23 C ATOM 548 CG LEU A 34 -1.393 -2.554 3.287 1.00 24.13 C ATOM 549 CD1 LEU A 34 -2.371 -3.537 2.660 1.00 44.54 C ATOM 550 CD2 LEU A 34 -1.945 -2.015 4.599 1.00 43.14 C ATOM 0 H LEU A 34 2.391 -3.471 2.970 1.00 12.23 H new ATOM 0 HA LEU A 34 0.790 -1.285 3.965 1.00 43.21 H new ATOM 0 HB2 LEU A 34 0.324 -3.598 2.553 1.00 52.23 H new ATOM 0 HB3 LEU A 34 -0.176 -4.082 4.161 1.00 52.23 H new ATOM 0 HG LEU A 34 -1.259 -1.718 2.601 1.00 24.13 H new ATOM 0 HD11 LEU A 34 -3.333 -3.047 2.508 1.00 44.54 H new ATOM 0 HD12 LEU A 34 -1.981 -3.876 1.700 1.00 44.54 H new ATOM 0 HD13 LEU A 34 -2.501 -4.393 3.322 1.00 44.54 H new ATOM 0 HD21 LEU A 34 -2.912 -1.545 4.421 1.00 43.14 H new ATOM 0 HD22 LEU A 34 -2.064 -2.835 5.308 1.00 43.14 H new ATOM 0 HD23 LEU A 34 -1.254 -1.279 5.009 1.00 43.14 H new ATOM 562 N LEU A 35 0.719 -1.621 6.410 1.00 62.34 N ATOM 563 CA LEU A 35 0.762 -1.744 7.863 1.00 31.52 C ATOM 564 C LEU A 35 -0.638 -1.958 8.432 1.00 54.42 C ATOM 565 O LEU A 35 -0.833 -2.771 9.336 1.00 4.45 O ATOM 566 CB LEU A 35 1.391 -0.495 8.482 1.00 30.11 C ATOM 567 CG LEU A 35 2.828 -0.188 8.058 1.00 14.43 C ATOM 568 CD1 LEU A 35 3.235 1.203 8.520 1.00 23.42 C ATOM 569 CD2 LEU A 35 3.782 -1.235 8.612 1.00 15.25 C ATOM 0 H LEU A 35 0.327 -0.742 6.073 1.00 62.34 H new ATOM 0 HA LEU A 35 1.373 -2.612 8.112 1.00 31.52 H new ATOM 0 HB2 LEU A 35 0.768 0.364 8.232 1.00 30.11 H new ATOM 0 HB3 LEU A 35 1.368 -0.600 9.567 1.00 30.11 H new ATOM 0 HG LEU A 35 2.880 -0.217 6.970 1.00 14.43 H new ATOM 0 HD11 LEU A 35 4.260 1.404 8.209 1.00 23.42 H new ATOM 0 HD12 LEU A 35 2.570 1.943 8.076 1.00 23.42 H new ATOM 0 HD13 LEU A 35 3.167 1.260 9.606 1.00 23.42 H new ATOM 0 HD21 LEU A 35 4.800 -1.001 8.300 1.00 15.25 H new ATOM 0 HD22 LEU A 35 3.727 -1.237 9.701 1.00 15.25 H new ATOM 0 HD23 LEU A 35 3.504 -2.218 8.232 1.00 15.25 H new ATOM 581 N ASP A 36 -1.607 -1.224 7.898 1.00 44.14 N ATOM 582 CA ASP A 36 -2.988 -1.336 8.350 1.00 31.51 C ATOM 583 C ASP A 36 -3.958 -1.157 7.187 1.00 63.21 C ATOM 584 O ASP A 36 -4.089 -0.062 6.638 1.00 22.32 O ATOM 585 CB ASP A 36 -3.278 -0.298 9.436 1.00 51.14 C ATOM 586 CG ASP A 36 -3.522 -0.930 10.792 1.00 41.32 C ATOM 587 OD1 ASP A 36 -4.145 -0.271 11.650 1.00 3.23 O ATOM 588 OD2 ASP A 36 -3.088 -2.083 10.994 1.00 32.41 O ATOM 0 H ASP A 36 -1.462 -0.545 7.151 1.00 44.14 H new ATOM 0 HA ASP A 36 -3.127 -2.334 8.765 1.00 31.51 H new ATOM 0 HB2 ASP A 36 -2.438 0.394 9.507 1.00 51.14 H new ATOM 0 HB3 ASP A 36 -4.151 0.289 9.150 1.00 51.14 H new ATOM 594 N ASP A 37 -4.634 -2.238 6.814 1.00 20.12 N ATOM 595 CA ASP A 37 -5.592 -2.201 5.714 1.00 13.30 C ATOM 596 C ASP A 37 -6.994 -2.545 6.204 1.00 30.41 C ATOM 597 O ASP A 37 -7.760 -3.210 5.506 1.00 60.21 O ATOM 598 CB ASP A 37 -5.170 -3.171 4.610 1.00 1.02 C ATOM 599 CG ASP A 37 -4.747 -4.521 5.156 1.00 44.33 C ATOM 600 OD1 ASP A 37 -5.056 -5.545 4.511 1.00 2.31 O ATOM 601 OD2 ASP A 37 -4.105 -4.553 6.226 1.00 53.25 O ATOM 0 H ASP A 37 -4.537 -3.151 7.257 1.00 20.12 H new ATOM 0 HA ASP A 37 -5.607 -1.189 5.310 1.00 13.30 H new ATOM 0 HB2 ASP A 37 -5.998 -3.307 3.914 1.00 1.02 H new ATOM 0 HB3 ASP A 37 -4.346 -2.737 4.044 1.00 1.02 H new ATOM 607 N SER A 38 -7.324 -2.090 7.408 1.00 50.21 N ATOM 608 CA SER A 38 -8.633 -2.354 7.994 1.00 5.22 C ATOM 609 C SER A 38 -9.521 -1.114 7.922 1.00 2.34 C ATOM 610 O SER A 38 -10.694 -1.196 7.558 1.00 11.44 O ATOM 611 CB SER A 38 -8.483 -2.805 9.448 1.00 72.01 C ATOM 612 OG SER A 38 -9.410 -3.830 9.762 1.00 23.11 O ATOM 0 H SER A 38 -6.702 -1.536 7.997 1.00 50.21 H new ATOM 0 HA SER A 38 -9.106 -3.152 7.421 1.00 5.22 H new ATOM 0 HB2 SER A 38 -7.468 -3.164 9.618 1.00 72.01 H new ATOM 0 HB3 SER A 38 -8.636 -1.955 10.113 1.00 72.01 H new ATOM 0 HG SER A 38 -9.293 -4.102 10.696 1.00 23.11 H new ATOM 618 N LYS A 39 -8.950 0.033 8.273 1.00 61.50 N ATOM 619 CA LYS A 39 -9.687 1.292 8.248 1.00 31.15 C ATOM 620 C LYS A 39 -9.898 1.771 6.816 1.00 24.45 C ATOM 621 O LYS A 39 -9.157 1.392 5.909 1.00 74.40 O ATOM 622 CB LYS A 39 -8.938 2.360 9.049 1.00 32.45 C ATOM 623 CG LYS A 39 -9.177 2.275 10.547 1.00 22.12 C ATOM 624 CD LYS A 39 -10.173 3.323 11.014 1.00 71.14 C ATOM 625 CE LYS A 39 -10.215 3.415 12.532 1.00 62.45 C ATOM 626 NZ LYS A 39 -11.511 2.928 13.080 1.00 74.21 N ATOM 0 H LYS A 39 -7.980 0.117 8.578 1.00 61.50 H new ATOM 0 HA LYS A 39 -10.663 1.122 8.703 1.00 31.15 H new ATOM 0 HB2 LYS A 39 -7.870 2.266 8.854 1.00 32.45 H new ATOM 0 HB3 LYS A 39 -9.241 3.346 8.696 1.00 32.45 H new ATOM 0 HG2 LYS A 39 -9.547 1.282 10.801 1.00 22.12 H new ATOM 0 HG3 LYS A 39 -8.233 2.409 11.075 1.00 22.12 H new ATOM 0 HD2 LYS A 39 -9.904 4.293 10.597 1.00 71.14 H new ATOM 0 HD3 LYS A 39 -11.165 3.077 10.636 1.00 71.14 H new ATOM 0 HE2 LYS A 39 -9.399 2.829 12.954 1.00 62.45 H new ATOM 0 HE3 LYS A 39 -10.057 4.449 12.838 1.00 62.45 H new ATOM 0 HZ1 LYS A 39 -11.501 3.007 14.117 1.00 74.21 H new ATOM 0 HZ2 LYS A 39 -12.288 3.503 12.697 1.00 74.21 H new ATOM 0 HZ3 LYS A 39 -11.650 1.934 12.810 1.00 74.21 H new ATOM 640 N SER A 40 -10.913 2.607 6.620 1.00 42.41 N ATOM 641 CA SER A 40 -11.223 3.136 5.296 1.00 4.52 C ATOM 642 C SER A 40 -9.948 3.352 4.486 1.00 30.54 C ATOM 643 O SER A 40 -9.772 2.766 3.418 1.00 30.15 O ATOM 644 CB SER A 40 -11.993 4.452 5.417 1.00 11.32 C ATOM 645 OG SER A 40 -13.338 4.222 5.799 1.00 15.14 O ATOM 0 H SER A 40 -11.534 2.933 7.360 1.00 42.41 H new ATOM 0 HA SER A 40 -11.844 2.407 4.776 1.00 4.52 H new ATOM 0 HB2 SER A 40 -11.508 5.095 6.152 1.00 11.32 H new ATOM 0 HB3 SER A 40 -11.968 4.981 4.464 1.00 11.32 H new ATOM 0 HG SER A 40 -13.809 5.079 5.871 1.00 15.14 H new ATOM 651 N TRP A 41 -9.064 4.197 5.001 1.00 72.22 N ATOM 652 CA TRP A 41 -7.805 4.492 4.326 1.00 11.30 C ATOM 653 C TRP A 41 -6.752 3.438 4.652 1.00 64.52 C ATOM 654 O TRP A 41 -6.445 3.195 5.818 1.00 53.42 O ATOM 655 CB TRP A 41 -7.298 5.878 4.730 1.00 43.03 C ATOM 656 CG TRP A 41 -8.040 6.998 4.066 1.00 54.10 C ATOM 657 CD1 TRP A 41 -9.338 7.362 4.281 1.00 33.21 C ATOM 658 CD2 TRP A 41 -7.528 7.898 3.077 1.00 72.10 C ATOM 659 NE1 TRP A 41 -9.665 8.435 3.487 1.00 50.50 N ATOM 660 CE2 TRP A 41 -8.571 8.783 2.740 1.00 42.44 C ATOM 661 CE3 TRP A 41 -6.289 8.045 2.447 1.00 30.54 C ATOM 662 CZ2 TRP A 41 -8.411 9.797 1.799 1.00 64.21 C ATOM 663 CZ3 TRP A 41 -6.132 9.051 1.513 1.00 22.21 C ATOM 664 CH2 TRP A 41 -7.188 9.917 1.197 1.00 45.31 C ATOM 0 H TRP A 41 -9.195 4.691 5.884 1.00 72.22 H new ATOM 0 HA TRP A 41 -7.986 4.478 3.251 1.00 11.30 H new ATOM 0 HB2 TRP A 41 -7.382 5.987 5.811 1.00 43.03 H new ATOM 0 HB3 TRP A 41 -6.239 5.956 4.483 1.00 43.03 H new ATOM 0 HD1 TRP A 41 -10.010 6.877 4.974 1.00 33.21 H new ATOM 0 HE1 TRP A 41 -10.574 8.897 3.459 1.00 50.50 H new ATOM 0 HE3 TRP A 41 -5.469 7.384 2.686 1.00 30.54 H new ATOM 0 HZ2 TRP A 41 -9.223 10.465 1.553 1.00 64.21 H new ATOM 0 HZ3 TRP A 41 -5.180 9.172 1.018 1.00 22.21 H new ATOM 0 HH2 TRP A 41 -7.033 10.695 0.464 1.00 45.31 H new ATOM 675 N TRP A 42 -6.206 2.815 3.615 1.00 24.21 N ATOM 676 CA TRP A 42 -5.187 1.786 3.791 1.00 34.24 C ATOM 677 C TRP A 42 -3.838 2.408 4.133 1.00 71.50 C ATOM 678 O TRP A 42 -3.203 3.039 3.288 1.00 11.03 O ATOM 679 CB TRP A 42 -5.065 0.937 2.525 1.00 42.32 C ATOM 680 CG TRP A 42 -6.026 -0.212 2.485 1.00 43.31 C ATOM 681 CD1 TRP A 42 -7.223 -0.302 3.134 1.00 32.14 C ATOM 682 CD2 TRP A 42 -5.868 -1.436 1.759 1.00 32.30 C ATOM 683 NE1 TRP A 42 -7.820 -1.509 2.856 1.00 34.30 N ATOM 684 CE2 TRP A 42 -7.009 -2.222 2.014 1.00 72.14 C ATOM 685 CE3 TRP A 42 -4.875 -1.944 0.917 1.00 41.03 C ATOM 686 CZ2 TRP A 42 -7.181 -3.486 1.457 1.00 21.50 C ATOM 687 CZ3 TRP A 42 -5.048 -3.199 0.364 1.00 32.14 C ATOM 688 CH2 TRP A 42 -6.194 -3.958 0.636 1.00 1.44 C ATOM 0 H TRP A 42 -6.451 3.004 2.643 1.00 24.21 H new ATOM 0 HA TRP A 42 -5.492 1.147 4.620 1.00 34.24 H new ATOM 0 HB2 TRP A 42 -5.231 1.571 1.654 1.00 42.32 H new ATOM 0 HB3 TRP A 42 -4.048 0.553 2.450 1.00 42.32 H new ATOM 0 HD1 TRP A 42 -7.640 0.463 3.772 1.00 32.14 H new ATOM 0 HE1 TRP A 42 -8.721 -1.822 3.218 1.00 34.30 H new ATOM 0 HE3 TRP A 42 -3.988 -1.366 0.702 1.00 41.03 H new ATOM 0 HZ2 TRP A 42 -8.063 -4.073 1.666 1.00 21.50 H new ATOM 0 HZ3 TRP A 42 -4.287 -3.601 -0.289 1.00 32.14 H new ATOM 0 HH2 TRP A 42 -6.300 -4.935 0.188 1.00 1.44 H new ATOM 699 N ARG A 43 -3.406 2.227 5.377 1.00 51.25 N ATOM 700 CA ARG A 43 -2.132 2.772 5.830 1.00 53.35 C ATOM 701 C ARG A 43 -0.970 1.905 5.357 1.00 44.02 C ATOM 702 O ARG A 43 -0.961 0.692 5.567 1.00 24.51 O ATOM 703 CB ARG A 43 -2.113 2.881 7.356 1.00 73.50 C ATOM 704 CG ARG A 43 -0.773 3.328 7.919 1.00 24.23 C ATOM 705 CD ARG A 43 -0.866 3.628 9.407 1.00 44.33 C ATOM 706 NE ARG A 43 0.439 3.939 9.983 1.00 15.21 N ATOM 707 CZ ARG A 43 0.667 4.006 11.291 1.00 61.43 C ATOM 708 NH1 ARG A 43 -0.317 3.783 12.151 1.00 30.22 N ATOM 709 NH2 ARG A 43 1.882 4.295 11.740 1.00 62.25 N ATOM 0 H ARG A 43 -3.920 1.707 6.089 1.00 51.25 H new ATOM 0 HA ARG A 43 -2.018 3.767 5.400 1.00 53.35 H new ATOM 0 HB2 ARG A 43 -2.883 3.585 7.671 1.00 73.50 H new ATOM 0 HB3 ARG A 43 -2.372 1.913 7.784 1.00 73.50 H new ATOM 0 HG2 ARG A 43 -0.028 2.550 7.749 1.00 24.23 H new ATOM 0 HG3 ARG A 43 -0.432 4.217 7.388 1.00 24.23 H new ATOM 0 HD2 ARG A 43 -1.542 4.468 9.566 1.00 44.33 H new ATOM 0 HD3 ARG A 43 -1.296 2.770 9.924 1.00 44.33 H new ATOM 0 HE ARG A 43 1.218 4.114 9.348 1.00 15.21 H new ATOM 0 HH11 ARG A 43 -1.252 3.559 11.810 1.00 30.22 H new ATOM 0 HH12 ARG A 43 -0.139 3.835 13.154 1.00 30.22 H new ATOM 0 HH21 ARG A 43 2.642 4.466 11.081 1.00 62.25 H new ATOM 0 HH22 ARG A 43 2.056 4.346 12.744 1.00 62.25 H new ATOM 723 N VAL A 44 0.010 2.535 4.716 1.00 12.30 N ATOM 724 CA VAL A 44 1.177 1.821 4.213 1.00 2.32 C ATOM 725 C VAL A 44 2.463 2.575 4.535 1.00 45.04 C ATOM 726 O VAL A 44 2.429 3.665 5.107 1.00 4.13 O ATOM 727 CB VAL A 44 1.090 1.605 2.690 1.00 20.25 C ATOM 728 CG1 VAL A 44 -0.233 0.951 2.319 1.00 1.30 C ATOM 729 CG2 VAL A 44 1.268 2.924 1.954 1.00 64.51 C ATOM 0 H VAL A 44 0.018 3.538 4.533 1.00 12.30 H new ATOM 0 HA VAL A 44 1.193 0.851 4.710 1.00 2.32 H new ATOM 0 HB VAL A 44 1.896 0.936 2.388 1.00 20.25 H new ATOM 0 HG11 VAL A 44 -0.277 0.806 1.240 1.00 1.30 H new ATOM 0 HG12 VAL A 44 -0.314 -0.014 2.818 1.00 1.30 H new ATOM 0 HG13 VAL A 44 -1.057 1.592 2.633 1.00 1.30 H new ATOM 0 HG21 VAL A 44 1.204 2.753 0.879 1.00 64.51 H new ATOM 0 HG22 VAL A 44 0.485 3.619 2.258 1.00 64.51 H new ATOM 0 HG23 VAL A 44 2.243 3.347 2.196 1.00 64.51 H new ATOM 739 N ARG A 45 3.595 1.987 4.163 1.00 42.35 N ATOM 740 CA ARG A 45 4.894 2.603 4.413 1.00 22.30 C ATOM 741 C ARG A 45 5.677 2.767 3.113 1.00 34.35 C ATOM 742 O ARG A 45 5.370 2.128 2.107 1.00 10.24 O ATOM 743 CB ARG A 45 5.699 1.760 5.403 1.00 43.11 C ATOM 744 CG ARG A 45 6.573 2.584 6.335 1.00 61.22 C ATOM 745 CD ARG A 45 7.535 1.705 7.118 1.00 70.04 C ATOM 746 NE ARG A 45 8.799 1.514 6.411 1.00 12.53 N ATOM 747 CZ ARG A 45 9.890 1.013 6.980 1.00 33.21 C ATOM 748 NH1 ARG A 45 9.872 0.655 8.257 1.00 61.34 N ATOM 749 NH2 ARG A 45 11.002 0.868 6.271 1.00 1.04 N ATOM 0 H ARG A 45 3.640 1.086 3.688 1.00 42.35 H new ATOM 0 HA ARG A 45 4.724 3.591 4.841 1.00 22.30 H new ATOM 0 HB2 ARG A 45 5.012 1.160 5.999 1.00 43.11 H new ATOM 0 HB3 ARG A 45 6.329 1.065 4.847 1.00 43.11 H new ATOM 0 HG2 ARG A 45 7.136 3.315 5.755 1.00 61.22 H new ATOM 0 HG3 ARG A 45 5.943 3.143 7.027 1.00 61.22 H new ATOM 0 HD2 ARG A 45 7.728 2.156 8.091 1.00 70.04 H new ATOM 0 HD3 ARG A 45 7.072 0.735 7.302 1.00 70.04 H new ATOM 0 HE ARG A 45 8.847 1.780 5.427 1.00 12.53 H new ATOM 0 HH11 ARG A 45 9.019 0.764 8.805 1.00 61.34 H new ATOM 0 HH12 ARG A 45 10.711 0.271 8.691 1.00 61.34 H new ATOM 0 HH21 ARG A 45 11.020 1.141 5.288 1.00 1.04 H new ATOM 0 HH22 ARG A 45 11.839 0.483 6.708 1.00 1.04 H new ATOM 763 N ASN A 46 6.688 3.628 3.142 1.00 34.42 N ATOM 764 CA ASN A 46 7.513 3.878 1.968 1.00 44.34 C ATOM 765 C ASN A 46 8.960 3.466 2.221 1.00 51.40 C ATOM 766 O ASN A 46 9.343 3.169 3.353 1.00 73.32 O ATOM 767 CB ASN A 46 7.454 5.357 1.580 1.00 22.11 C ATOM 768 CG ASN A 46 7.698 5.577 0.100 1.00 71.01 C ATOM 769 OD1 ASN A 46 8.834 5.516 -0.369 1.00 50.21 O ATOM 770 ND2 ASN A 46 6.629 5.836 -0.644 1.00 74.23 N ATOM 0 H ASN A 46 6.955 4.165 3.967 1.00 34.42 H new ATOM 0 HA ASN A 46 7.120 3.278 1.147 1.00 44.34 H new ATOM 0 HB2 ASN A 46 6.478 5.761 1.849 1.00 22.11 H new ATOM 0 HB3 ASN A 46 8.197 5.910 2.154 1.00 22.11 H new ATOM 0 HD21 ASN A 46 6.731 5.994 -1.647 1.00 74.23 H new ATOM 0 HD22 ASN A 46 5.705 5.877 -0.213 1.00 74.23 H new ATOM 777 N SER A 47 9.761 3.451 1.161 1.00 23.12 N ATOM 778 CA SER A 47 11.166 3.072 1.268 1.00 71.55 C ATOM 779 C SER A 47 11.933 4.071 2.130 1.00 22.14 C ATOM 780 O SER A 47 12.956 3.735 2.724 1.00 52.42 O ATOM 781 CB SER A 47 11.800 2.987 -0.122 1.00 72.42 C ATOM 782 OG SER A 47 12.133 4.276 -0.610 1.00 24.32 O ATOM 0 H SER A 47 9.462 3.697 0.217 1.00 23.12 H new ATOM 0 HA SER A 47 11.218 2.093 1.744 1.00 71.55 H new ATOM 0 HB2 SER A 47 12.696 2.368 -0.079 1.00 72.42 H new ATOM 0 HB3 SER A 47 11.109 2.501 -0.811 1.00 72.42 H new ATOM 0 HG SER A 47 12.538 4.195 -1.499 1.00 24.32 H new ATOM 788 N MET A 48 11.429 5.299 2.193 1.00 45.14 N ATOM 789 CA MET A 48 12.066 6.346 2.982 1.00 41.11 C ATOM 790 C MET A 48 11.730 6.192 4.462 1.00 23.43 C ATOM 791 O MET A 48 11.999 7.083 5.266 1.00 43.12 O ATOM 792 CB MET A 48 11.626 7.725 2.488 1.00 33.10 C ATOM 793 CG MET A 48 12.349 8.180 1.231 1.00 55.14 C ATOM 794 SD MET A 48 13.605 9.430 1.566 1.00 55.21 S ATOM 795 CE MET A 48 15.074 8.412 1.677 1.00 41.42 C ATOM 0 H MET A 48 10.582 5.593 1.707 1.00 45.14 H new ATOM 0 HA MET A 48 13.145 6.252 2.861 1.00 41.11 H new ATOM 0 HB2 MET A 48 10.554 7.707 2.294 1.00 33.10 H new ATOM 0 HB3 MET A 48 11.795 8.456 3.279 1.00 33.10 H new ATOM 0 HG2 MET A 48 12.817 7.319 0.754 1.00 55.14 H new ATOM 0 HG3 MET A 48 11.623 8.581 0.524 1.00 55.14 H new ATOM 0 HE1 MET A 48 15.939 9.043 1.882 1.00 41.42 H new ATOM 0 HE2 MET A 48 14.955 7.687 2.482 1.00 41.42 H new ATOM 0 HE3 MET A 48 15.224 7.885 0.734 1.00 41.42 H new ATOM 805 N ASN A 49 11.139 5.054 4.814 1.00 12.33 N ATOM 806 CA ASN A 49 10.765 4.784 6.198 1.00 24.12 C ATOM 807 C ASN A 49 9.541 5.601 6.600 1.00 43.30 C ATOM 808 O ASN A 49 9.026 5.463 7.709 1.00 13.43 O ATOM 809 CB ASN A 49 11.933 5.100 7.134 1.00 2.34 C ATOM 810 CG ASN A 49 11.570 6.135 8.181 1.00 10.54 C ATOM 811 OD1 ASN A 49 11.686 5.888 9.382 1.00 43.31 O ATOM 812 ND2 ASN A 49 11.129 7.303 7.729 1.00 51.53 N ATOM 0 H ASN A 49 10.909 4.305 4.161 1.00 12.33 H new ATOM 0 HA ASN A 49 10.517 3.726 6.282 1.00 24.12 H new ATOM 0 HB2 ASN A 49 12.257 4.184 7.629 1.00 2.34 H new ATOM 0 HB3 ASN A 49 12.778 5.461 6.548 1.00 2.34 H new ATOM 0 HD21 ASN A 49 10.870 8.039 8.386 1.00 51.53 H new ATOM 0 HD22 ASN A 49 11.049 7.464 6.725 1.00 51.53 H new ATOM 819 N LYS A 50 9.079 6.452 5.690 1.00 5.22 N ATOM 820 CA LYS A 50 7.914 7.290 5.947 1.00 45.53 C ATOM 821 C LYS A 50 6.627 6.478 5.850 1.00 1.44 C ATOM 822 O LYS A 50 6.554 5.495 5.111 1.00 55.34 O ATOM 823 CB LYS A 50 7.870 8.455 4.956 1.00 42.13 C ATOM 824 CG LYS A 50 9.218 9.119 4.738 1.00 44.14 C ATOM 825 CD LYS A 50 9.302 9.777 3.370 1.00 34.10 C ATOM 826 CE LYS A 50 8.773 11.202 3.404 1.00 74.21 C ATOM 827 NZ LYS A 50 8.593 11.760 2.035 1.00 53.24 N ATOM 0 H LYS A 50 9.494 6.579 4.767 1.00 5.22 H new ATOM 0 HA LYS A 50 7.998 7.685 6.960 1.00 45.53 H new ATOM 0 HB2 LYS A 50 7.494 8.093 3.999 1.00 42.13 H new ATOM 0 HB3 LYS A 50 7.161 9.201 5.316 1.00 42.13 H new ATOM 0 HG2 LYS A 50 9.386 9.867 5.513 1.00 44.14 H new ATOM 0 HG3 LYS A 50 10.010 8.376 4.835 1.00 44.14 H new ATOM 0 HD2 LYS A 50 10.337 9.780 3.030 1.00 34.10 H new ATOM 0 HD3 LYS A 50 8.731 9.193 2.648 1.00 34.10 H new ATOM 0 HE2 LYS A 50 7.820 11.223 3.933 1.00 74.21 H new ATOM 0 HE3 LYS A 50 9.463 11.832 3.965 1.00 74.21 H new ATOM 0 HZ1 LYS A 50 8.231 12.733 2.101 1.00 53.24 H new ATOM 0 HZ2 LYS A 50 9.507 11.764 1.539 1.00 53.24 H new ATOM 0 HZ3 LYS A 50 7.915 11.174 1.507 1.00 53.24 H new ATOM 841 N THR A 51 5.612 6.894 6.601 1.00 62.20 N ATOM 842 CA THR A 51 4.327 6.206 6.599 1.00 20.14 C ATOM 843 C THR A 51 3.176 7.191 6.435 1.00 32.43 C ATOM 844 O THR A 51 3.290 8.360 6.799 1.00 73.12 O ATOM 845 CB THR A 51 4.119 5.402 7.897 1.00 51.51 C ATOM 846 OG1 THR A 51 5.384 4.987 8.424 1.00 14.02 O ATOM 847 CG2 THR A 51 3.245 4.183 7.644 1.00 1.13 C ATOM 0 H THR A 51 5.655 7.705 7.219 1.00 62.20 H new ATOM 0 HA THR A 51 4.337 5.520 5.752 1.00 20.14 H new ATOM 0 HB THR A 51 3.618 6.045 8.620 1.00 51.51 H new ATOM 0 HG1 THR A 51 5.243 4.478 9.250 1.00 14.02 H new ATOM 0 HG21 THR A 51 3.112 3.631 8.575 1.00 1.13 H new ATOM 0 HG22 THR A 51 2.273 4.504 7.270 1.00 1.13 H new ATOM 0 HG23 THR A 51 3.723 3.539 6.906 1.00 1.13 H new ATOM 855 N GLY A 52 2.065 6.709 5.886 1.00 73.34 N ATOM 856 CA GLY A 52 0.907 7.561 5.683 1.00 15.53 C ATOM 857 C GLY A 52 -0.313 6.785 5.229 1.00 41.42 C ATOM 858 O GLY A 52 -0.212 5.611 4.871 1.00 61.05 O ATOM 0 H GLY A 52 1.946 5.744 5.578 1.00 73.34 H new ATOM 0 HA2 GLY A 52 0.677 8.083 6.612 1.00 15.53 H new ATOM 0 HA3 GLY A 52 1.146 8.322 4.941 1.00 15.53 H new ATOM 862 N PHE A 53 -1.468 7.440 5.244 1.00 30.34 N ATOM 863 CA PHE A 53 -2.713 6.802 4.832 1.00 22.50 C ATOM 864 C PHE A 53 -2.979 7.035 3.347 1.00 14.24 C ATOM 865 O PHE A 53 -2.787 8.139 2.837 1.00 63.23 O ATOM 866 CB PHE A 53 -3.883 7.337 5.660 1.00 73.13 C ATOM 867 CG PHE A 53 -4.168 6.523 6.890 1.00 35.11 C ATOM 868 CD1 PHE A 53 -4.786 5.288 6.793 1.00 22.33 C ATOM 869 CD2 PHE A 53 -3.817 6.995 8.146 1.00 63.14 C ATOM 870 CE1 PHE A 53 -5.049 4.537 7.923 1.00 24.41 C ATOM 871 CE2 PHE A 53 -4.077 6.249 9.279 1.00 14.02 C ATOM 872 CZ PHE A 53 -4.695 5.019 9.167 1.00 31.35 C ATOM 0 H PHE A 53 -1.569 8.412 5.537 1.00 30.34 H new ATOM 0 HA PHE A 53 -2.616 5.730 5.002 1.00 22.50 H new ATOM 0 HB2 PHE A 53 -3.669 8.364 5.955 1.00 73.13 H new ATOM 0 HB3 PHE A 53 -4.777 7.364 5.037 1.00 73.13 H new ATOM 0 HD1 PHE A 53 -5.066 4.907 5.822 1.00 22.33 H new ATOM 0 HD2 PHE A 53 -3.335 7.957 8.239 1.00 63.14 H new ATOM 0 HE1 PHE A 53 -5.531 3.575 7.833 1.00 24.41 H new ATOM 0 HE2 PHE A 53 -3.797 6.627 10.251 1.00 14.02 H new ATOM 0 HZ PHE A 53 -4.901 4.435 10.052 1.00 31.35 H new ATOM 882 N VAL A 54 -3.420 5.987 2.660 1.00 4.53 N ATOM 883 CA VAL A 54 -3.712 6.076 1.234 1.00 10.12 C ATOM 884 C VAL A 54 -4.895 5.189 0.859 1.00 54.23 C ATOM 885 O VAL A 54 -5.158 4.164 1.487 1.00 63.02 O ATOM 886 CB VAL A 54 -2.492 5.672 0.385 1.00 21.13 C ATOM 887 CG1 VAL A 54 -1.235 6.356 0.896 1.00 73.12 C ATOM 888 CG2 VAL A 54 -2.322 4.160 0.382 1.00 34.43 C ATOM 0 H VAL A 54 -3.583 5.066 3.067 1.00 4.53 H new ATOM 0 HA VAL A 54 -3.961 7.117 1.026 1.00 10.12 H new ATOM 0 HB VAL A 54 -2.662 5.998 -0.641 1.00 21.13 H new ATOM 0 HG11 VAL A 54 -0.384 6.058 0.283 1.00 73.12 H new ATOM 0 HG12 VAL A 54 -1.361 7.437 0.841 1.00 73.12 H new ATOM 0 HG13 VAL A 54 -1.057 6.064 1.931 1.00 73.12 H new ATOM 0 HG21 VAL A 54 -1.455 3.892 -0.223 1.00 34.43 H new ATOM 0 HG22 VAL A 54 -2.174 3.808 1.403 1.00 34.43 H new ATOM 0 HG23 VAL A 54 -3.214 3.694 -0.037 1.00 34.43 H new ATOM 898 N PRO A 55 -5.627 5.593 -0.190 1.00 3.53 N ATOM 899 CA PRO A 55 -6.794 4.849 -0.674 1.00 61.21 C ATOM 900 C PRO A 55 -6.408 3.525 -1.327 1.00 53.20 C ATOM 901 O PRO A 55 -5.469 3.464 -2.119 1.00 2.32 O ATOM 902 CB PRO A 55 -7.414 5.793 -1.706 1.00 41.23 C ATOM 903 CG PRO A 55 -6.281 6.641 -2.172 1.00 72.33 C ATOM 904 CD PRO A 55 -5.371 6.806 -0.985 1.00 25.31 C ATOM 0 HA PRO A 55 -7.470 4.579 0.137 1.00 61.21 H new ATOM 0 HB2 PRO A 55 -7.860 5.239 -2.532 1.00 41.23 H new ATOM 0 HB3 PRO A 55 -8.206 6.398 -1.264 1.00 41.23 H new ATOM 0 HG2 PRO A 55 -5.757 6.169 -3.003 1.00 72.33 H new ATOM 0 HG3 PRO A 55 -6.638 7.608 -2.528 1.00 72.33 H new ATOM 0 HD2 PRO A 55 -4.326 6.876 -1.286 1.00 25.31 H new ATOM 0 HD3 PRO A 55 -5.602 7.711 -0.424 1.00 25.31 H new ATOM 912 N SER A 56 -7.140 2.468 -0.988 1.00 54.13 N ATOM 913 CA SER A 56 -6.872 1.145 -1.539 1.00 51.23 C ATOM 914 C SER A 56 -7.210 1.097 -3.026 1.00 13.42 C ATOM 915 O SER A 56 -6.786 0.190 -3.741 1.00 12.21 O ATOM 916 CB SER A 56 -7.677 0.083 -0.787 1.00 55.54 C ATOM 917 OG SER A 56 -9.062 0.206 -1.059 1.00 63.23 O ATOM 0 H SER A 56 -7.923 2.502 -0.335 1.00 54.13 H new ATOM 0 HA SER A 56 -5.809 0.937 -1.419 1.00 51.23 H new ATOM 0 HB2 SER A 56 -7.333 -0.910 -1.076 1.00 55.54 H new ATOM 0 HB3 SER A 56 -7.503 0.182 0.285 1.00 55.54 H new ATOM 0 HG SER A 56 -9.554 -0.485 -0.568 1.00 63.23 H new ATOM 923 N ASN A 57 -7.977 2.081 -3.484 1.00 71.02 N ATOM 924 CA ASN A 57 -8.373 2.152 -4.886 1.00 22.34 C ATOM 925 C ASN A 57 -7.188 2.530 -5.768 1.00 22.52 C ATOM 926 O ASN A 57 -7.280 2.502 -6.995 1.00 1.12 O ATOM 927 CB ASN A 57 -9.503 3.168 -5.067 1.00 31.42 C ATOM 928 CG ASN A 57 -10.533 2.712 -6.084 1.00 34.14 C ATOM 929 OD1 ASN A 57 -10.311 2.803 -7.291 1.00 72.53 O ATOM 930 ND2 ASN A 57 -11.666 2.219 -5.598 1.00 74.30 N ATOM 0 H ASN A 57 -8.337 2.840 -2.905 1.00 71.02 H new ATOM 0 HA ASN A 57 -8.727 1.166 -5.188 1.00 22.34 H new ATOM 0 HB2 ASN A 57 -9.993 3.337 -4.108 1.00 31.42 H new ATOM 0 HB3 ASN A 57 -9.082 4.123 -5.383 1.00 31.42 H new ATOM 0 HD21 ASN A 57 -12.396 1.897 -6.233 1.00 74.30 H new ATOM 0 HD22 ASN A 57 -11.806 2.163 -4.589 1.00 74.30 H new ATOM 937 N TYR A 58 -6.075 2.884 -5.135 1.00 21.14 N ATOM 938 CA TYR A 58 -4.872 3.270 -5.861 1.00 21.32 C ATOM 939 C TYR A 58 -3.817 2.171 -5.789 1.00 45.12 C ATOM 940 O TYR A 58 -3.045 1.972 -6.729 1.00 0.43 O ATOM 941 CB TYR A 58 -4.306 4.573 -5.296 1.00 40.43 C ATOM 942 CG TYR A 58 -5.070 5.804 -5.731 1.00 54.40 C ATOM 943 CD1 TYR A 58 -6.371 6.026 -5.299 1.00 53.11 C ATOM 944 CD2 TYR A 58 -4.488 6.745 -6.572 1.00 60.20 C ATOM 945 CE1 TYR A 58 -7.073 7.149 -5.695 1.00 34.34 C ATOM 946 CE2 TYR A 58 -5.183 7.871 -6.971 1.00 51.30 C ATOM 947 CZ TYR A 58 -6.474 8.068 -6.530 1.00 14.23 C ATOM 948 OH TYR A 58 -7.170 9.188 -6.924 1.00 42.41 O ATOM 0 H TYR A 58 -5.981 2.911 -4.120 1.00 21.14 H new ATOM 0 HA TYR A 58 -5.142 3.422 -6.906 1.00 21.32 H new ATOM 0 HB2 TYR A 58 -4.310 4.519 -4.207 1.00 40.43 H new ATOM 0 HB3 TYR A 58 -3.266 4.672 -5.607 1.00 40.43 H new ATOM 0 HD1 TYR A 58 -6.842 5.309 -4.643 1.00 53.11 H new ATOM 0 HD2 TYR A 58 -3.477 6.594 -6.919 1.00 60.20 H new ATOM 0 HE1 TYR A 58 -8.085 7.306 -5.352 1.00 34.34 H new ATOM 0 HE2 TYR A 58 -4.717 8.593 -7.625 1.00 51.30 H new ATOM 0 HH TYR A 58 -6.606 9.734 -7.510 1.00 42.41 H new ATOM 958 N VAL A 59 -3.789 1.458 -4.668 1.00 30.15 N ATOM 959 CA VAL A 59 -2.830 0.377 -4.473 1.00 14.10 C ATOM 960 C VAL A 59 -3.515 -0.984 -4.540 1.00 40.13 C ATOM 961 O VAL A 59 -4.729 -1.069 -4.713 1.00 22.52 O ATOM 962 CB VAL A 59 -2.105 0.508 -3.121 1.00 52.41 C ATOM 963 CG1 VAL A 59 -1.506 1.898 -2.968 1.00 53.02 C ATOM 964 CG2 VAL A 59 -3.056 0.199 -1.974 1.00 44.21 C ATOM 0 H VAL A 59 -4.420 1.609 -3.881 1.00 30.15 H new ATOM 0 HA VAL A 59 -2.099 0.453 -5.278 1.00 14.10 H new ATOM 0 HB VAL A 59 -1.291 -0.217 -3.093 1.00 52.41 H new ATOM 0 HG11 VAL A 59 -0.998 1.971 -2.006 1.00 53.02 H new ATOM 0 HG12 VAL A 59 -0.791 2.076 -3.771 1.00 53.02 H new ATOM 0 HG13 VAL A 59 -2.300 2.644 -3.017 1.00 53.02 H new ATOM 0 HG21 VAL A 59 -2.527 0.296 -1.026 1.00 44.21 H new ATOM 0 HG22 VAL A 59 -3.892 0.898 -1.996 1.00 44.21 H new ATOM 0 HG23 VAL A 59 -3.431 -0.819 -2.077 1.00 44.21 H new ATOM 974 N GLU A 60 -2.726 -2.045 -4.402 1.00 15.22 N ATOM 975 CA GLU A 60 -3.257 -3.402 -4.447 1.00 51.41 C ATOM 976 C GLU A 60 -2.249 -4.400 -3.884 1.00 61.33 C ATOM 977 O GLU A 60 -1.068 -4.366 -4.230 1.00 11.35 O ATOM 978 CB GLU A 60 -3.620 -3.783 -5.884 1.00 70.22 C ATOM 979 CG GLU A 60 -4.849 -4.672 -5.985 1.00 52.32 C ATOM 980 CD GLU A 60 -5.665 -4.399 -7.234 1.00 53.30 C ATOM 981 OE1 GLU A 60 -5.142 -4.625 -8.345 1.00 54.43 O ATOM 982 OE2 GLU A 60 -6.826 -3.960 -7.099 1.00 41.05 O ATOM 0 H GLU A 60 -1.718 -1.991 -4.258 1.00 15.22 H new ATOM 0 HA GLU A 60 -4.156 -3.434 -3.831 1.00 51.41 H new ATOM 0 HB2 GLU A 60 -3.791 -2.874 -6.460 1.00 70.22 H new ATOM 0 HB3 GLU A 60 -2.773 -4.295 -6.341 1.00 70.22 H new ATOM 0 HG2 GLU A 60 -4.539 -5.717 -5.979 1.00 52.32 H new ATOM 0 HG3 GLU A 60 -5.475 -4.521 -5.106 1.00 52.32 H new ATOM 990 N ARG A 61 -2.724 -5.286 -3.015 1.00 23.42 N ATOM 991 CA ARG A 61 -1.866 -6.292 -2.403 1.00 50.11 C ATOM 992 C ARG A 61 -1.319 -7.253 -3.455 1.00 2.45 C ATOM 993 O ARG A 61 -2.047 -7.703 -4.340 1.00 10.04 O ATOM 994 CB ARG A 61 -2.637 -7.072 -1.337 1.00 14.02 C ATOM 995 CG ARG A 61 -3.649 -8.050 -1.910 1.00 24.11 C ATOM 996 CD ARG A 61 -4.328 -8.856 -0.815 1.00 11.00 C ATOM 997 NE ARG A 61 -3.510 -9.984 -0.377 1.00 52.35 N ATOM 998 CZ ARG A 61 -4.007 -11.074 0.198 1.00 41.25 C ATOM 999 NH1 ARG A 61 -5.312 -11.182 0.403 1.00 50.21 N ATOM 1000 NH2 ARG A 61 -3.197 -12.057 0.568 1.00 13.50 N ATOM 0 H ARG A 61 -3.699 -5.327 -2.719 1.00 23.42 H new ATOM 0 HA ARG A 61 -1.027 -5.779 -1.932 1.00 50.11 H new ATOM 0 HB2 ARG A 61 -1.928 -7.619 -0.715 1.00 14.02 H new ATOM 0 HB3 ARG A 61 -3.154 -6.367 -0.686 1.00 14.02 H new ATOM 0 HG2 ARG A 61 -4.401 -7.505 -2.481 1.00 24.11 H new ATOM 0 HG3 ARG A 61 -3.150 -8.726 -2.604 1.00 24.11 H new ATOM 0 HD2 ARG A 61 -4.536 -8.208 0.036 1.00 11.00 H new ATOM 0 HD3 ARG A 61 -5.288 -9.224 -1.178 1.00 11.00 H new ATOM 0 HE ARG A 61 -2.501 -9.932 -0.520 1.00 52.35 H new ATOM 0 HH11 ARG A 61 -5.937 -10.428 0.119 1.00 50.21 H new ATOM 0 HH12 ARG A 61 -5.691 -12.020 0.845 1.00 50.21 H new ATOM 0 HH21 ARG A 61 -2.192 -11.976 0.411 1.00 13.50 H new ATOM 0 HH22 ARG A 61 -3.579 -12.894 1.009 1.00 13.50 H new