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= -2.03! C(o=-2!,f=-7.3!) USER MOD Set 1.2: A 47 SER OG : rot -52:sc= 0.0117 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 158:sc= -1.24 USER MOD Single : A 19 GLN : amide:sc= -0.846 K(o=-0.85,f=-0.11) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-1) 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= -2.26! C(o=-2.3!,f=-2!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.0502 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.0968 K(o=-0.097,f=-1.9!) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N VAL A 8 1.975 -7.827 4.835 1.00 75.42 N ATOM 93 CA VAL A 8 1.148 -7.538 3.669 1.00 45.21 C ATOM 94 C VAL A 8 1.695 -6.347 2.889 1.00 31.33 C ATOM 95 O VAL A 8 1.891 -5.265 3.444 1.00 14.32 O ATOM 96 CB VAL A 8 -0.310 -7.248 4.072 1.00 2.35 C ATOM 97 CG1 VAL A 8 -1.185 -7.095 2.838 1.00 43.12 C ATOM 98 CG2 VAL A 8 -0.840 -8.350 4.978 1.00 53.23 C ATOM 0 HA VAL A 8 1.172 -8.425 3.036 1.00 45.21 H new ATOM 0 HB VAL A 8 -0.336 -6.309 4.625 1.00 2.35 H new ATOM 0 HG11 VAL A 8 -2.211 -6.891 3.143 1.00 43.12 H new ATOM 0 HG12 VAL A 8 -0.816 -6.269 2.230 1.00 43.12 H new ATOM 0 HG13 VAL A 8 -1.156 -8.016 2.255 1.00 43.12 H new ATOM 0 HG21 VAL A 8 -1.871 -8.130 5.254 1.00 53.23 H new ATOM 0 HG22 VAL A 8 -0.801 -9.304 4.452 1.00 53.23 H new ATOM 0 HG23 VAL A 8 -0.228 -8.407 5.878 1.00 53.23 H new ATOM 108 N VAL A 9 1.937 -6.553 1.599 1.00 51.25 N ATOM 109 CA VAL A 9 2.460 -5.495 0.741 1.00 74.41 C ATOM 110 C VAL A 9 1.582 -5.303 -0.490 1.00 40.51 C ATOM 111 O VAL A 9 1.039 -6.263 -1.034 1.00 63.50 O ATOM 112 CB VAL A 9 3.901 -5.799 0.290 1.00 21.41 C ATOM 113 CG1 VAL A 9 4.064 -7.280 -0.016 1.00 21.53 C ATOM 114 CG2 VAL A 9 4.269 -4.953 -0.920 1.00 71.13 C ATOM 0 H VAL A 9 1.780 -7.442 1.124 1.00 51.25 H new ATOM 0 HA VAL A 9 2.459 -4.578 1.331 1.00 74.41 H new ATOM 0 HB VAL A 9 4.580 -5.544 1.104 1.00 21.41 H new ATOM 0 HG11 VAL A 9 5.088 -7.475 -0.333 1.00 21.53 H new ATOM 0 HG12 VAL A 9 3.843 -7.863 0.878 1.00 21.53 H new ATOM 0 HG13 VAL A 9 3.377 -7.565 -0.813 1.00 21.53 H new ATOM 0 HG21 VAL A 9 5.290 -5.180 -1.226 1.00 71.13 H new ATOM 0 HG22 VAL A 9 3.587 -5.175 -1.740 1.00 71.13 H new ATOM 0 HG23 VAL A 9 4.194 -3.897 -0.662 1.00 71.13 H new ATOM 124 N VAL A 10 1.450 -4.054 -0.926 1.00 61.23 N ATOM 125 CA VAL A 10 0.639 -3.735 -2.096 1.00 51.21 C ATOM 126 C VAL A 10 1.417 -2.871 -3.083 1.00 21.43 C ATOM 127 O VAL A 10 2.202 -2.010 -2.688 1.00 34.13 O ATOM 128 CB VAL A 10 -0.655 -3.002 -1.698 1.00 21.52 C ATOM 129 CG1 VAL A 10 -1.319 -3.694 -0.517 1.00 22.32 C ATOM 130 CG2 VAL A 10 -0.365 -1.544 -1.378 1.00 61.34 C ATOM 0 H VAL A 10 1.894 -3.247 -0.487 1.00 61.23 H new ATOM 0 HA VAL A 10 0.380 -4.681 -2.571 1.00 51.21 H new ATOM 0 HB VAL A 10 -1.344 -3.034 -2.542 1.00 21.52 H new ATOM 0 HG11 VAL A 10 -2.232 -3.162 -0.250 1.00 22.32 H new ATOM 0 HG12 VAL A 10 -1.564 -4.721 -0.788 1.00 22.32 H new ATOM 0 HG13 VAL A 10 -0.638 -3.695 0.334 1.00 22.32 H new ATOM 0 HG21 VAL A 10 -1.291 -1.042 -1.099 1.00 61.34 H new ATOM 0 HG22 VAL A 10 0.343 -1.487 -0.551 1.00 61.34 H new ATOM 0 HG23 VAL A 10 0.062 -1.057 -2.255 1.00 61.34 H new ATOM 140 N VAL A 11 1.191 -3.107 -4.372 1.00 15.22 N ATOM 141 CA VAL A 11 1.868 -2.350 -5.418 1.00 11.11 C ATOM 142 C VAL A 11 0.943 -1.300 -6.023 1.00 43.01 C ATOM 143 O VAL A 11 -0.257 -1.527 -6.170 1.00 2.20 O ATOM 144 CB VAL A 11 2.380 -3.275 -6.538 1.00 54.44 C ATOM 145 CG1 VAL A 11 1.233 -4.069 -7.142 1.00 74.20 C ATOM 146 CG2 VAL A 11 3.102 -2.467 -7.607 1.00 74.44 C ATOM 0 H VAL A 11 0.544 -3.817 -4.716 1.00 15.22 H new ATOM 0 HA VAL A 11 2.718 -1.854 -4.950 1.00 11.11 H new ATOM 0 HB VAL A 11 3.090 -3.981 -6.106 1.00 54.44 H new ATOM 0 HG11 VAL A 11 1.615 -4.717 -7.931 1.00 74.20 H new ATOM 0 HG12 VAL A 11 0.765 -4.677 -6.368 1.00 74.20 H new ATOM 0 HG13 VAL A 11 0.496 -3.383 -7.560 1.00 74.20 H new ATOM 0 HG21 VAL A 11 3.457 -3.136 -8.391 1.00 74.44 H new ATOM 0 HG22 VAL A 11 2.416 -1.737 -8.037 1.00 74.44 H new ATOM 0 HG23 VAL A 11 3.950 -1.949 -7.160 1.00 74.44 H new ATOM 156 N ALA A 12 1.510 -0.151 -6.373 1.00 75.13 N ATOM 157 CA ALA A 12 0.737 0.933 -6.965 1.00 61.54 C ATOM 158 C ALA A 12 0.733 0.838 -8.487 1.00 22.32 C ATOM 159 O ALA A 12 1.762 0.564 -9.105 1.00 51.32 O ATOM 160 CB ALA A 12 1.290 2.280 -6.521 1.00 22.21 C ATOM 0 H ALA A 12 2.503 0.053 -6.257 1.00 75.13 H new ATOM 0 HA ALA A 12 -0.292 0.842 -6.618 1.00 61.54 H new ATOM 0 HB1 ALA A 12 0.703 3.081 -6.971 1.00 22.21 H new ATOM 0 HB2 ALA A 12 1.235 2.356 -5.435 1.00 22.21 H new ATOM 0 HB3 ALA A 12 2.329 2.369 -6.839 1.00 22.21 H new ATOM 166 N LYS A 13 -0.431 1.063 -9.087 1.00 70.12 N ATOM 167 CA LYS A 13 -0.570 1.003 -10.537 1.00 74.43 C ATOM 168 C LYS A 13 -0.455 2.394 -11.153 1.00 54.30 C ATOM 169 O LYS A 13 0.046 2.551 -12.266 1.00 20.41 O ATOM 170 CB LYS A 13 -1.913 0.375 -10.915 1.00 20.22 C ATOM 171 CG LYS A 13 -2.515 -0.483 -9.816 1.00 43.04 C ATOM 172 CD LYS A 13 -3.840 -1.090 -10.244 1.00 61.52 C ATOM 173 CE LYS A 13 -3.724 -1.792 -11.589 1.00 71.23 C ATOM 174 NZ LYS A 13 -4.975 -2.516 -11.947 1.00 72.13 N ATOM 0 H LYS A 13 -1.293 1.289 -8.590 1.00 70.12 H new ATOM 0 HA LYS A 13 0.237 0.384 -10.929 1.00 74.43 H new ATOM 0 HB2 LYS A 13 -2.616 1.168 -11.171 1.00 20.22 H new ATOM 0 HB3 LYS A 13 -1.781 -0.235 -11.809 1.00 20.22 H new ATOM 0 HG2 LYS A 13 -1.818 -1.278 -9.551 1.00 43.04 H new ATOM 0 HG3 LYS A 13 -2.663 0.122 -8.921 1.00 43.04 H new ATOM 0 HD2 LYS A 13 -4.176 -1.801 -9.489 1.00 61.52 H new ATOM 0 HD3 LYS A 13 -4.597 -0.308 -10.305 1.00 61.52 H new ATOM 0 HE2 LYS A 13 -3.495 -1.059 -12.362 1.00 71.23 H new ATOM 0 HE3 LYS A 13 -2.892 -2.496 -11.561 1.00 71.23 H new ATOM 0 HZ1 LYS A 13 -4.855 -2.981 -12.870 1.00 72.13 H new ATOM 0 HZ2 LYS A 13 -5.181 -3.233 -11.222 1.00 72.13 H new ATOM 0 HZ3 LYS A 13 -5.764 -1.841 -11.999 1.00 72.13 H new ATOM 188 N PHE A 14 -0.921 3.400 -10.421 1.00 73.23 N ATOM 189 CA PHE A 14 -0.870 4.778 -10.896 1.00 72.15 C ATOM 190 C PHE A 14 -0.159 5.675 -9.887 1.00 11.42 C ATOM 191 O PHE A 14 0.382 5.198 -8.889 1.00 24.03 O ATOM 192 CB PHE A 14 -2.284 5.304 -11.154 1.00 14.02 C ATOM 193 CG PHE A 14 -3.061 4.476 -12.137 1.00 42.14 C ATOM 194 CD1 PHE A 14 -3.804 3.388 -11.712 1.00 4.25 C ATOM 195 CD2 PHE A 14 -3.047 4.787 -13.487 1.00 65.24 C ATOM 196 CE1 PHE A 14 -4.520 2.624 -12.615 1.00 22.22 C ATOM 197 CE2 PHE A 14 -3.761 4.028 -14.395 1.00 20.44 C ATOM 198 CZ PHE A 14 -4.498 2.944 -13.958 1.00 73.30 C ATOM 0 H PHE A 14 -1.338 3.287 -9.497 1.00 73.23 H new ATOM 0 HA PHE A 14 -0.308 4.793 -11.830 1.00 72.15 H new ATOM 0 HB2 PHE A 14 -2.828 5.339 -10.210 1.00 14.02 H new ATOM 0 HB3 PHE A 14 -2.221 6.328 -11.523 1.00 14.02 H new ATOM 0 HD1 PHE A 14 -3.825 3.133 -10.663 1.00 4.25 H new ATOM 0 HD2 PHE A 14 -2.471 5.632 -13.834 1.00 65.24 H new ATOM 0 HE1 PHE A 14 -5.096 1.778 -12.270 1.00 22.22 H new ATOM 0 HE2 PHE A 14 -3.743 4.282 -15.445 1.00 20.44 H new ATOM 0 HZ PHE A 14 -5.056 2.348 -14.665 1.00 73.30 H new ATOM 208 N ASP A 15 -0.162 6.976 -10.155 1.00 30.14 N ATOM 209 CA ASP A 15 0.482 7.940 -9.272 1.00 53.43 C ATOM 210 C ASP A 15 -0.555 8.744 -8.494 1.00 64.50 C ATOM 211 O ASP A 15 -1.644 9.025 -9.000 1.00 15.53 O ATOM 212 CB ASP A 15 1.377 8.884 -10.078 1.00 11.35 C ATOM 213 CG ASP A 15 0.595 9.704 -11.085 1.00 15.14 C ATOM 214 OD1 ASP A 15 -0.278 10.490 -10.661 1.00 11.51 O ATOM 215 OD2 ASP A 15 0.856 9.560 -12.297 1.00 11.11 O ATOM 0 H ASP A 15 -0.604 7.387 -10.977 1.00 30.14 H new ATOM 0 HA ASP A 15 1.096 7.388 -8.560 1.00 53.43 H new ATOM 0 HB2 ASP A 15 1.900 9.554 -9.396 1.00 11.35 H new ATOM 0 HB3 ASP A 15 2.137 8.302 -10.599 1.00 11.35 H new ATOM 221 N TYR A 16 -0.214 9.110 -7.264 1.00 51.33 N ATOM 222 CA TYR A 16 -1.117 9.878 -6.416 1.00 51.22 C ATOM 223 C TYR A 16 -0.337 10.786 -5.470 1.00 12.11 C ATOM 224 O TYR A 16 0.774 10.459 -5.053 1.00 62.12 O ATOM 225 CB TYR A 16 -2.018 8.939 -5.612 1.00 4.53 C ATOM 226 CG TYR A 16 -2.521 9.541 -4.320 1.00 12.12 C ATOM 227 CD1 TYR A 16 -3.660 10.338 -4.300 1.00 2.34 C ATOM 228 CD2 TYR A 16 -1.859 9.315 -3.120 1.00 53.34 C ATOM 229 CE1 TYR A 16 -4.124 10.890 -3.122 1.00 74.33 C ATOM 230 CE2 TYR A 16 -2.315 9.863 -1.938 1.00 33.22 C ATOM 231 CZ TYR A 16 -3.449 10.651 -1.943 1.00 4.32 C ATOM 232 OH TYR A 16 -3.906 11.199 -0.767 1.00 52.12 O ATOM 0 H TYR A 16 0.682 8.887 -6.831 1.00 51.33 H new ATOM 0 HA TYR A 16 -1.736 10.502 -7.061 1.00 51.22 H new ATOM 0 HB2 TYR A 16 -2.872 8.654 -6.227 1.00 4.53 H new ATOM 0 HB3 TYR A 16 -1.468 8.025 -5.387 1.00 4.53 H new ATOM 0 HD1 TYR A 16 -4.191 10.529 -5.221 1.00 2.34 H new ATOM 0 HD2 TYR A 16 -0.972 8.699 -3.112 1.00 53.34 H new ATOM 0 HE1 TYR A 16 -5.011 11.506 -3.124 1.00 74.33 H new ATOM 0 HE2 TYR A 16 -1.788 9.676 -1.014 1.00 33.22 H new ATOM 0 HH TYR A 16 -3.563 10.681 -0.009 1.00 52.12 H new ATOM 242 N VAL A 17 -0.928 11.928 -5.135 1.00 71.22 N ATOM 243 CA VAL A 17 -0.291 12.884 -4.237 1.00 70.02 C ATOM 244 C VAL A 17 -1.010 12.940 -2.894 1.00 61.22 C ATOM 245 O VAL A 17 -2.118 13.468 -2.794 1.00 53.52 O ATOM 246 CB VAL A 17 -0.260 14.296 -4.850 1.00 74.33 C ATOM 247 CG1 VAL A 17 0.367 15.286 -3.881 1.00 51.33 C ATOM 248 CG2 VAL A 17 0.490 14.286 -6.174 1.00 23.52 C ATOM 0 H VAL A 17 -1.847 12.214 -5.472 1.00 71.22 H new ATOM 0 HA VAL A 17 0.732 12.541 -4.084 1.00 70.02 H new ATOM 0 HB VAL A 17 -1.285 14.612 -5.042 1.00 74.33 H new ATOM 0 HG11 VAL A 17 0.380 16.278 -4.332 1.00 51.33 H new ATOM 0 HG12 VAL A 17 -0.216 15.313 -2.961 1.00 51.33 H new ATOM 0 HG13 VAL A 17 1.387 14.977 -3.655 1.00 51.33 H new ATOM 0 HG21 VAL A 17 0.502 15.292 -6.593 1.00 23.52 H new ATOM 0 HG22 VAL A 17 1.514 13.949 -6.010 1.00 23.52 H new ATOM 0 HG23 VAL A 17 -0.008 13.610 -6.869 1.00 23.52 H new ATOM 258 N ALA A 18 -0.373 12.392 -1.864 1.00 73.42 N ATOM 259 CA ALA A 18 -0.951 12.383 -0.526 1.00 61.10 C ATOM 260 C ALA A 18 -1.589 13.728 -0.194 1.00 2.23 C ATOM 261 O ALA A 18 -0.927 14.625 0.326 1.00 74.30 O ATOM 262 CB ALA A 18 0.111 12.031 0.505 1.00 20.52 C ATOM 0 H ALA A 18 0.543 11.949 -1.931 1.00 73.42 H new ATOM 0 HA ALA A 18 -1.733 11.624 -0.500 1.00 61.10 H new ATOM 0 HB1 ALA A 18 -0.335 12.028 1.500 1.00 20.52 H new ATOM 0 HB2 ALA A 18 0.517 11.043 0.286 1.00 20.52 H new ATOM 0 HB3 ALA A 18 0.912 12.769 0.469 1.00 20.52 H new ATOM 268 N GLN A 19 -2.876 13.859 -0.498 1.00 11.44 N ATOM 269 CA GLN A 19 -3.601 15.095 -0.232 1.00 64.52 C ATOM 270 C GLN A 19 -3.222 15.667 1.130 1.00 41.23 C ATOM 271 O GLN A 19 -2.608 16.731 1.217 1.00 2.42 O ATOM 272 CB GLN A 19 -5.110 14.850 -0.293 1.00 52.42 C ATOM 273 CG GLN A 19 -5.826 15.711 -1.321 1.00 41.20 C ATOM 274 CD GLN A 19 -5.440 15.362 -2.745 1.00 35.32 C ATOM 275 OE1 GLN A 19 -6.103 14.558 -3.401 1.00 14.54 O ATOM 276 NE2 GLN A 19 -4.363 15.967 -3.232 1.00 51.21 N ATOM 0 H GLN A 19 -3.438 13.125 -0.929 1.00 11.44 H new ATOM 0 HA GLN A 19 -3.326 15.819 -0.999 1.00 64.52 H new ATOM 0 HB2 GLN A 19 -5.290 13.800 -0.523 1.00 52.42 H new ATOM 0 HB3 GLN A 19 -5.540 15.040 0.690 1.00 52.42 H new ATOM 0 HG2 GLN A 19 -6.903 15.593 -1.201 1.00 41.20 H new ATOM 0 HG3 GLN A 19 -5.597 16.760 -1.133 1.00 41.20 H new ATOM 0 HE21 GLN A 19 -3.843 16.627 -2.653 1.00 51.21 H new ATOM 0 HE22 GLN A 19 -4.056 15.772 -4.185 1.00 51.21 H new ATOM 285 N GLN A 20 -3.591 14.955 2.189 1.00 1.32 N ATOM 286 CA GLN A 20 -3.290 15.392 3.547 1.00 43.35 C ATOM 287 C GLN A 20 -1.851 15.053 3.921 1.00 52.55 C ATOM 288 O GLN A 20 -1.263 14.117 3.380 1.00 62.22 O ATOM 289 CB GLN A 20 -4.255 14.744 4.541 1.00 3.52 C ATOM 290 CG GLN A 20 -5.183 15.735 5.222 1.00 31.24 C ATOM 291 CD GLN A 20 -6.080 15.080 6.254 1.00 14.10 C ATOM 292 OE1 GLN A 20 -5.833 13.952 6.682 1.00 3.14 O ATOM 293 NE2 GLN A 20 -7.128 15.786 6.661 1.00 31.55 N ATOM 0 H GLN A 20 -4.099 14.072 2.133 1.00 1.32 H new ATOM 0 HA GLN A 20 -3.412 16.474 3.588 1.00 43.35 H new ATOM 0 HB2 GLN A 20 -4.854 13.998 4.019 1.00 3.52 H new ATOM 0 HB3 GLN A 20 -3.680 14.216 5.302 1.00 3.52 H new ATOM 0 HG2 GLN A 20 -4.589 16.512 5.703 1.00 31.24 H new ATOM 0 HG3 GLN A 20 -5.800 16.226 4.469 1.00 31.24 H new ATOM 0 HE21 GLN A 20 -7.295 16.717 6.280 1.00 31.55 H new ATOM 0 HE22 GLN A 20 -7.766 15.397 7.355 1.00 31.55 H new ATOM 302 N GLU A 21 -1.289 15.820 4.851 1.00 65.33 N ATOM 303 CA GLU A 21 0.082 15.601 5.297 1.00 65.10 C ATOM 304 C GLU A 21 0.224 14.236 5.964 1.00 41.30 C ATOM 305 O GLU A 21 1.329 13.708 6.089 1.00 54.43 O ATOM 306 CB GLU A 21 0.509 16.703 6.267 1.00 21.22 C ATOM 307 CG GLU A 21 -0.320 16.748 7.541 1.00 45.14 C ATOM 308 CD GLU A 21 -0.707 18.160 7.935 1.00 12.30 C ATOM 309 OE1 GLU A 21 0.072 18.805 8.667 1.00 52.34 O ATOM 310 OE2 GLU A 21 -1.789 18.619 7.512 1.00 54.15 O ATOM 0 H GLU A 21 -1.762 16.598 5.310 1.00 65.33 H new ATOM 0 HA GLU A 21 0.731 15.628 4.422 1.00 65.10 H new ATOM 0 HB2 GLU A 21 1.557 16.558 6.530 1.00 21.22 H new ATOM 0 HB3 GLU A 21 0.438 17.667 5.763 1.00 21.22 H new ATOM 0 HG2 GLU A 21 -1.223 16.153 7.404 1.00 45.14 H new ATOM 0 HG3 GLU A 21 0.244 16.290 8.353 1.00 45.14 H new ATOM 318 N GLN A 22 -0.900 13.672 6.391 1.00 22.05 N ATOM 319 CA GLN A 22 -0.901 12.370 7.046 1.00 15.25 C ATOM 320 C GLN A 22 -0.792 11.245 6.024 1.00 24.41 C ATOM 321 O GLN A 22 -0.256 10.176 6.316 1.00 53.12 O ATOM 322 CB GLN A 22 -2.170 12.196 7.882 1.00 5.04 C ATOM 323 CG GLN A 22 -2.207 10.896 8.670 1.00 51.52 C ATOM 324 CD GLN A 22 -2.617 11.102 10.115 1.00 32.35 C ATOM 325 OE1 GLN A 22 -1.918 11.761 10.884 1.00 2.41 O ATOM 326 NE2 GLN A 22 -3.759 10.536 10.492 1.00 52.25 N ATOM 0 H GLN A 22 -1.823 14.096 6.295 1.00 22.05 H new ATOM 0 HA GLN A 22 -0.033 12.323 7.703 1.00 15.25 H new ATOM 0 HB2 GLN A 22 -2.256 13.033 8.574 1.00 5.04 H new ATOM 0 HB3 GLN A 22 -3.037 12.236 7.223 1.00 5.04 H new ATOM 0 HG2 GLN A 22 -2.903 10.206 8.193 1.00 51.52 H new ATOM 0 HG3 GLN A 22 -1.223 10.428 8.638 1.00 51.52 H new ATOM 0 HE21 GLN A 22 -4.307 9.998 9.821 1.00 52.25 H new ATOM 0 HE22 GLN A 22 -4.087 10.640 11.452 1.00 52.25 H new ATOM 335 N GLU A 23 -1.307 11.491 4.824 1.00 65.34 N ATOM 336 CA GLU A 23 -1.269 10.498 3.757 1.00 63.31 C ATOM 337 C GLU A 23 0.139 10.368 3.185 1.00 5.31 C ATOM 338 O GLU A 23 0.967 11.269 3.329 1.00 23.31 O ATOM 339 CB GLU A 23 -2.252 10.872 2.644 1.00 53.23 C ATOM 340 CG GLU A 23 -3.701 10.912 3.100 1.00 51.50 C ATOM 341 CD GLU A 23 -4.558 11.819 2.238 1.00 3.03 C ATOM 342 OE1 GLU A 23 -4.003 12.471 1.329 1.00 4.00 O ATOM 343 OE2 GLU A 23 -5.783 11.876 2.473 1.00 61.40 O ATOM 0 H GLU A 23 -1.756 12.370 4.566 1.00 65.34 H new ATOM 0 HA GLU A 23 -1.561 9.537 4.180 1.00 63.31 H new ATOM 0 HB2 GLU A 23 -1.979 11.848 2.243 1.00 53.23 H new ATOM 0 HB3 GLU A 23 -2.156 10.154 1.829 1.00 53.23 H new ATOM 0 HG2 GLU A 23 -4.112 9.903 3.080 1.00 51.50 H new ATOM 0 HG3 GLU A 23 -3.743 11.253 4.134 1.00 51.50 H new ATOM 351 N LEU A 24 0.405 9.240 2.534 1.00 23.11 N ATOM 352 CA LEU A 24 1.714 8.990 1.939 1.00 30.53 C ATOM 353 C LEU A 24 1.638 9.041 0.417 1.00 23.10 C ATOM 354 O LEU A 24 0.696 8.526 -0.186 1.00 32.32 O ATOM 355 CB LEU A 24 2.249 7.629 2.390 1.00 70.42 C ATOM 356 CG LEU A 24 3.718 7.592 2.811 1.00 15.22 C ATOM 357 CD1 LEU A 24 4.155 6.164 3.097 1.00 40.21 C ATOM 358 CD2 LEU A 24 4.597 8.217 1.738 1.00 63.11 C ATOM 0 H LEU A 24 -0.268 8.485 2.405 1.00 23.11 H new ATOM 0 HA LEU A 24 2.395 9.771 2.276 1.00 30.53 H new ATOM 0 HB2 LEU A 24 1.643 7.282 3.227 1.00 70.42 H new ATOM 0 HB3 LEU A 24 2.107 6.917 1.577 1.00 70.42 H new ATOM 0 HG LEU A 24 3.829 8.174 3.726 1.00 15.22 H new ATOM 0 HD11 LEU A 24 5.203 6.157 3.395 1.00 40.21 H new ATOM 0 HD12 LEU A 24 3.546 5.751 3.901 1.00 40.21 H new ATOM 0 HD13 LEU A 24 4.029 5.558 2.200 1.00 40.21 H new ATOM 0 HD21 LEU A 24 5.639 8.182 2.055 1.00 63.11 H new ATOM 0 HD22 LEU A 24 4.482 7.664 0.806 1.00 63.11 H new ATOM 0 HD23 LEU A 24 4.300 9.254 1.583 1.00 63.11 H new ATOM 370 N ASP A 25 2.637 9.662 -0.199 1.00 51.11 N ATOM 371 CA ASP A 25 2.687 9.778 -1.652 1.00 30.55 C ATOM 372 C ASP A 25 3.047 8.440 -2.292 1.00 35.41 C ATOM 373 O ASP A 25 3.852 7.680 -1.752 1.00 22.52 O ATOM 374 CB ASP A 25 3.702 10.844 -2.066 1.00 62.41 C ATOM 375 CG ASP A 25 5.003 10.736 -1.297 1.00 24.14 C ATOM 376 OD1 ASP A 25 5.099 11.334 -0.205 1.00 1.42 O ATOM 377 OD2 ASP A 25 5.925 10.050 -1.787 1.00 13.31 O ATOM 0 H ASP A 25 3.424 10.093 0.285 1.00 51.11 H new ATOM 0 HA ASP A 25 1.698 10.074 -2.002 1.00 30.55 H new ATOM 0 HB2 ASP A 25 3.906 10.752 -3.133 1.00 62.41 H new ATOM 0 HB3 ASP A 25 3.271 11.833 -1.908 1.00 62.41 H new ATOM 383 N ILE A 26 2.445 8.159 -3.443 1.00 14.22 N ATOM 384 CA ILE A 26 2.703 6.913 -4.154 1.00 74.43 C ATOM 385 C ILE A 26 3.311 7.180 -5.527 1.00 73.32 C ATOM 386 O ILE A 26 3.506 8.331 -5.918 1.00 63.24 O ATOM 387 CB ILE A 26 1.414 6.087 -4.327 1.00 63.25 C ATOM 388 CG1 ILE A 26 0.664 6.531 -5.585 1.00 42.22 C ATOM 389 CG2 ILE A 26 0.528 6.224 -3.099 1.00 63.34 C ATOM 390 CD1 ILE A 26 -0.658 5.821 -5.782 1.00 42.44 C ATOM 0 H ILE A 26 1.776 8.777 -3.903 1.00 14.22 H new ATOM 0 HA ILE A 26 3.411 6.345 -3.550 1.00 74.43 H new ATOM 0 HB ILE A 26 1.685 5.037 -4.439 1.00 63.25 H new ATOM 0 HG12 ILE A 26 0.486 7.605 -5.532 1.00 42.22 H new ATOM 0 HG13 ILE A 26 1.295 6.355 -6.456 1.00 42.22 H new ATOM 0 HG21 ILE A 26 -0.379 5.635 -3.237 1.00 63.34 H new ATOM 0 HG22 ILE A 26 1.065 5.864 -2.221 1.00 63.34 H new ATOM 0 HG23 ILE A 26 0.262 7.271 -2.957 1.00 63.34 H new ATOM 0 HD11 ILE A 26 -1.134 6.185 -6.692 1.00 42.44 H new ATOM 0 HD12 ILE A 26 -0.486 4.748 -5.867 1.00 42.44 H new ATOM 0 HD13 ILE A 26 -1.307 6.018 -4.929 1.00 42.44 H new ATOM 402 N LYS A 27 3.608 6.110 -6.255 1.00 4.12 N ATOM 403 CA LYS A 27 4.191 6.226 -7.586 1.00 44.42 C ATOM 404 C LYS A 27 3.817 5.026 -8.451 1.00 55.22 C ATOM 405 O LYS A 27 3.721 3.901 -7.961 1.00 61.12 O ATOM 406 CB LYS A 27 5.714 6.344 -7.490 1.00 53.21 C ATOM 407 CG LYS A 27 6.379 6.718 -8.802 1.00 72.05 C ATOM 408 CD LYS A 27 6.199 8.194 -9.118 1.00 50.40 C ATOM 409 CE LYS A 27 5.466 8.398 -10.435 1.00 3.32 C ATOM 410 NZ LYS A 27 5.558 9.806 -10.911 1.00 11.35 N ATOM 0 H LYS A 27 3.454 5.150 -5.945 1.00 4.12 H new ATOM 0 HA LYS A 27 3.792 7.126 -8.053 1.00 44.42 H new ATOM 0 HB2 LYS A 27 5.965 7.093 -6.739 1.00 53.21 H new ATOM 0 HB3 LYS A 27 6.122 5.395 -7.143 1.00 53.21 H new ATOM 0 HG2 LYS A 27 7.442 6.483 -8.752 1.00 72.05 H new ATOM 0 HG3 LYS A 27 5.957 6.118 -9.609 1.00 72.05 H new ATOM 0 HD2 LYS A 27 5.643 8.674 -8.313 1.00 50.40 H new ATOM 0 HD3 LYS A 27 7.174 8.679 -9.165 1.00 50.40 H new ATOM 0 HE2 LYS A 27 5.884 7.732 -11.190 1.00 3.32 H new ATOM 0 HE3 LYS A 27 4.418 8.124 -10.313 1.00 3.32 H new ATOM 0 HZ1 LYS A 27 5.046 9.902 -11.811 1.00 11.35 H new ATOM 0 HZ2 LYS A 27 5.136 10.440 -10.203 1.00 11.35 H new ATOM 0 HZ3 LYS A 27 6.557 10.060 -11.052 1.00 11.35 H new ATOM 424 N LYS A 28 3.611 5.274 -9.740 1.00 24.52 N ATOM 425 CA LYS A 28 3.251 4.214 -10.674 1.00 61.42 C ATOM 426 C LYS A 28 4.294 3.101 -10.663 1.00 60.44 C ATOM 427 O LYS A 28 5.456 3.325 -11.000 1.00 23.21 O ATOM 428 CB LYS A 28 3.108 4.780 -12.089 1.00 71.40 C ATOM 429 CG LYS A 28 2.988 3.712 -13.163 1.00 33.11 C ATOM 430 CD LYS A 28 1.882 4.038 -14.153 1.00 75.52 C ATOM 431 CE LYS A 28 2.312 5.120 -15.131 1.00 45.12 C ATOM 432 NZ LYS A 28 1.288 5.351 -16.187 1.00 24.52 N ATOM 0 H LYS A 28 3.687 6.200 -10.162 1.00 24.52 H new ATOM 0 HA LYS A 28 2.296 3.795 -10.358 1.00 61.42 H new ATOM 0 HB2 LYS A 28 2.228 5.422 -12.127 1.00 71.40 H new ATOM 0 HB3 LYS A 28 3.971 5.409 -12.309 1.00 71.40 H new ATOM 0 HG2 LYS A 28 3.936 3.619 -13.693 1.00 33.11 H new ATOM 0 HG3 LYS A 28 2.788 2.747 -12.697 1.00 33.11 H new ATOM 0 HD2 LYS A 28 1.607 3.138 -14.702 1.00 75.52 H new ATOM 0 HD3 LYS A 28 0.994 4.366 -13.613 1.00 75.52 H new ATOM 0 HE2 LYS A 28 2.491 6.049 -14.589 1.00 45.12 H new ATOM 0 HE3 LYS A 28 3.256 4.835 -15.596 1.00 45.12 H new ATOM 0 HZ1 LYS A 28 1.618 6.095 -16.834 1.00 24.52 H new ATOM 0 HZ2 LYS A 28 1.135 4.472 -16.721 1.00 24.52 H new ATOM 0 HZ3 LYS A 28 0.394 5.648 -15.745 1.00 24.52 H new ATOM 446 N ASN A 29 3.870 1.902 -10.276 1.00 52.04 N ATOM 447 CA ASN A 29 4.769 0.755 -10.223 1.00 20.11 C ATOM 448 C ASN A 29 5.624 0.792 -8.960 1.00 50.33 C ATOM 449 O ASN A 29 6.790 0.397 -8.978 1.00 34.24 O ATOM 450 CB ASN A 29 5.667 0.726 -11.461 1.00 75.13 C ATOM 451 CG ASN A 29 5.665 -0.627 -12.146 1.00 61.12 C ATOM 452 OD1 ASN A 29 6.355 -1.553 -11.718 1.00 72.44 O ATOM 453 ND2 ASN A 29 4.887 -0.747 -13.215 1.00 45.35 N ATOM 0 H ASN A 29 2.911 1.700 -9.995 1.00 52.04 H new ATOM 0 HA ASN A 29 4.162 -0.150 -10.203 1.00 20.11 H new ATOM 0 HB2 ASN A 29 5.334 1.487 -12.166 1.00 75.13 H new ATOM 0 HB3 ASN A 29 6.686 0.983 -11.173 1.00 75.13 H new ATOM 0 HD21 ASN A 29 4.844 -1.634 -13.717 1.00 45.35 H new ATOM 0 HD22 ASN A 29 4.332 0.047 -13.534 1.00 45.35 H new ATOM 460 N GLU A 30 5.037 1.269 -7.868 1.00 72.24 N ATOM 461 CA GLU A 30 5.746 1.359 -6.597 1.00 0.33 C ATOM 462 C GLU A 30 5.177 0.368 -5.585 1.00 4.42 C ATOM 463 O GLU A 30 3.976 0.360 -5.318 1.00 33.45 O ATOM 464 CB GLU A 30 5.661 2.781 -6.037 1.00 44.23 C ATOM 465 CG GLU A 30 6.864 3.178 -5.198 1.00 31.45 C ATOM 466 CD GLU A 30 6.495 4.097 -4.050 1.00 33.21 C ATOM 467 OE1 GLU A 30 7.178 4.043 -3.006 1.00 14.25 O ATOM 468 OE2 GLU A 30 5.525 4.869 -4.194 1.00 65.43 O ATOM 0 H GLU A 30 4.072 1.599 -7.837 1.00 72.24 H new ATOM 0 HA GLU A 30 6.792 1.110 -6.777 1.00 0.33 H new ATOM 0 HB2 GLU A 30 5.558 3.483 -6.865 1.00 44.23 H new ATOM 0 HB3 GLU A 30 4.760 2.870 -5.430 1.00 44.23 H new ATOM 0 HG2 GLU A 30 7.339 2.280 -4.802 1.00 31.45 H new ATOM 0 HG3 GLU A 30 7.598 3.673 -5.833 1.00 31.45 H new ATOM 476 N ARG A 31 6.049 -0.467 -5.028 1.00 62.32 N ATOM 477 CA ARG A 31 5.634 -1.463 -4.048 1.00 74.40 C ATOM 478 C ARG A 31 5.624 -0.871 -2.642 1.00 71.21 C ATOM 479 O ARG A 31 6.677 -0.595 -2.066 1.00 33.23 O ATOM 480 CB ARG A 31 6.564 -2.675 -4.096 1.00 3.22 C ATOM 481 CG ARG A 31 6.709 -3.277 -5.484 1.00 4.53 C ATOM 482 CD ARG A 31 5.654 -4.342 -5.743 1.00 71.21 C ATOM 483 NE ARG A 31 6.155 -5.686 -5.472 1.00 10.11 N ATOM 484 CZ ARG A 31 7.172 -6.237 -6.125 1.00 2.24 C ATOM 485 NH1 ARG A 31 7.793 -5.562 -7.082 1.00 71.32 N ATOM 486 NH2 ARG A 31 7.570 -7.466 -5.821 1.00 12.43 N ATOM 0 H ARG A 31 7.047 -0.473 -5.239 1.00 62.32 H new ATOM 0 HA ARG A 31 4.622 -1.781 -4.297 1.00 74.40 H new ATOM 0 HB2 ARG A 31 7.549 -2.381 -3.732 1.00 3.22 H new ATOM 0 HB3 ARG A 31 6.187 -3.439 -3.416 1.00 3.22 H new ATOM 0 HG2 ARG A 31 6.625 -2.490 -6.234 1.00 4.53 H new ATOM 0 HG3 ARG A 31 7.702 -3.714 -5.590 1.00 4.53 H new ATOM 0 HD2 ARG A 31 4.782 -4.148 -5.119 1.00 71.21 H new ATOM 0 HD3 ARG A 31 5.324 -4.281 -6.780 1.00 71.21 H new ATOM 0 HE ARG A 31 5.699 -6.232 -4.741 1.00 10.11 H new ATOM 0 HH11 ARG A 31 7.490 -4.617 -7.318 1.00 71.32 H new ATOM 0 HH12 ARG A 31 8.574 -5.987 -7.582 1.00 71.32 H new ATOM 0 HH21 ARG A 31 7.095 -7.989 -5.085 1.00 12.43 H new ATOM 0 HH22 ARG A 31 8.351 -7.888 -6.323 1.00 12.43 H new ATOM 500 N LEU A 32 4.429 -0.677 -2.095 1.00 65.22 N ATOM 501 CA LEU A 32 4.281 -0.118 -0.756 1.00 62.35 C ATOM 502 C LEU A 32 3.945 -1.208 0.256 1.00 42.32 C ATOM 503 O LEU A 32 3.147 -2.103 -0.022 1.00 61.14 O ATOM 504 CB LEU A 32 3.191 0.955 -0.748 1.00 73.33 C ATOM 505 CG LEU A 32 3.556 2.289 -1.399 1.00 5.20 C ATOM 506 CD1 LEU A 32 4.577 3.034 -0.554 1.00 72.44 C ATOM 507 CD2 LEU A 32 4.088 2.067 -2.808 1.00 23.12 C ATOM 0 H LEU A 32 3.548 -0.899 -2.559 1.00 65.22 H new ATOM 0 HA LEU A 32 5.231 0.335 -0.471 1.00 62.35 H new ATOM 0 HB2 LEU A 32 2.312 0.555 -1.254 1.00 73.33 H new ATOM 0 HB3 LEU A 32 2.904 1.145 0.286 1.00 73.33 H new ATOM 0 HG LEU A 32 2.654 2.898 -1.464 1.00 5.20 H new ATOM 0 HD11 LEU A 32 4.825 3.981 -1.033 1.00 72.44 H new ATOM 0 HD12 LEU A 32 4.160 3.226 0.435 1.00 72.44 H new ATOM 0 HD13 LEU A 32 5.479 2.430 -0.457 1.00 72.44 H new ATOM 0 HD21 LEU A 32 4.343 3.027 -3.256 1.00 23.12 H new ATOM 0 HD22 LEU A 32 4.978 1.439 -2.766 1.00 23.12 H new ATOM 0 HD23 LEU A 32 3.325 1.576 -3.412 1.00 23.12 H new ATOM 519 N TRP A 33 4.558 -1.126 1.431 1.00 73.31 N ATOM 520 CA TRP A 33 4.322 -2.105 2.486 1.00 11.45 C ATOM 521 C TRP A 33 3.111 -1.718 3.328 1.00 42.11 C ATOM 522 O TRP A 33 3.120 -0.696 4.015 1.00 42.33 O ATOM 523 CB TRP A 33 5.558 -2.233 3.378 1.00 71.14 C ATOM 524 CG TRP A 33 6.778 -2.696 2.641 1.00 70.04 C ATOM 525 CD1 TRP A 33 7.136 -3.987 2.378 1.00 10.04 C ATOM 526 CD2 TRP A 33 7.801 -1.870 2.072 1.00 14.34 C ATOM 527 NE1 TRP A 33 8.320 -4.014 1.682 1.00 64.21 N ATOM 528 CE2 TRP A 33 8.748 -2.729 1.480 1.00 21.13 C ATOM 529 CE3 TRP A 33 8.008 -0.490 2.004 1.00 0.11 C ATOM 530 CZ2 TRP A 33 9.883 -2.250 0.831 1.00 41.11 C ATOM 531 CZ3 TRP A 33 9.135 -0.017 1.360 1.00 13.33 C ATOM 532 CH2 TRP A 33 10.060 -0.894 0.780 1.00 2.44 C ATOM 0 H TRP A 33 5.222 -0.392 1.677 1.00 73.31 H new ATOM 0 HA TRP A 33 4.121 -3.067 2.015 1.00 11.45 H new ATOM 0 HB2 TRP A 33 5.766 -1.267 3.839 1.00 71.14 H new ATOM 0 HB3 TRP A 33 5.343 -2.933 4.186 1.00 71.14 H new ATOM 0 HD1 TRP A 33 6.571 -4.859 2.674 1.00 10.04 H new ATOM 0 HE1 TRP A 33 8.803 -4.855 1.367 1.00 64.21 H new ATOM 0 HE3 TRP A 33 7.300 0.195 2.447 1.00 0.11 H new ATOM 0 HZ2 TRP A 33 10.598 -2.925 0.384 1.00 41.11 H new ATOM 0 HZ3 TRP A 33 9.306 1.048 1.303 1.00 13.33 H new ATOM 0 HH2 TRP A 33 10.930 -0.492 0.283 1.00 2.44 H new ATOM 543 N LEU A 34 2.069 -2.540 3.270 1.00 62.04 N ATOM 544 CA LEU A 34 0.849 -2.284 4.027 1.00 73.03 C ATOM 545 C LEU A 34 1.068 -2.536 5.515 1.00 53.53 C ATOM 546 O LEU A 34 1.486 -3.624 5.916 1.00 72.01 O ATOM 547 CB LEU A 34 -0.290 -3.165 3.511 1.00 72.00 C ATOM 548 CG LEU A 34 -1.675 -2.877 4.091 1.00 63.43 C ATOM 549 CD1 LEU A 34 -2.247 -1.598 3.499 1.00 44.04 C ATOM 550 CD2 LEU A 34 -2.613 -4.049 3.838 1.00 62.53 C ATOM 0 H LEU A 34 2.045 -3.390 2.706 1.00 62.04 H new ATOM 0 HA LEU A 34 0.580 -1.237 3.891 1.00 73.03 H new ATOM 0 HB2 LEU A 34 -0.342 -3.059 2.427 1.00 72.00 H new ATOM 0 HB3 LEU A 34 -0.040 -4.206 3.718 1.00 72.00 H new ATOM 0 HG LEU A 34 -1.576 -2.742 5.168 1.00 63.43 H new ATOM 0 HD11 LEU A 34 -3.233 -1.410 3.924 1.00 44.04 H new ATOM 0 HD12 LEU A 34 -1.586 -0.763 3.731 1.00 44.04 H new ATOM 0 HD13 LEU A 34 -2.332 -1.704 2.418 1.00 44.04 H new ATOM 0 HD21 LEU A 34 -3.594 -3.827 4.257 1.00 62.53 H new ATOM 0 HD22 LEU A 34 -2.706 -4.215 2.765 1.00 62.53 H new ATOM 0 HD23 LEU A 34 -2.211 -4.945 4.310 1.00 62.53 H new ATOM 562 N LEU A 35 0.784 -1.526 6.330 1.00 51.12 N ATOM 563 CA LEU A 35 0.948 -1.639 7.775 1.00 52.23 C ATOM 564 C LEU A 35 -0.400 -1.834 8.462 1.00 54.41 C ATOM 565 O LEU A 35 -0.627 -2.842 9.132 1.00 13.11 O ATOM 566 CB LEU A 35 1.641 -0.392 8.329 1.00 23.40 C ATOM 567 CG LEU A 35 3.042 -0.109 7.790 1.00 43.44 C ATOM 568 CD1 LEU A 35 3.754 0.912 8.664 1.00 4.42 C ATOM 569 CD2 LEU A 35 3.851 -1.395 7.702 1.00 43.15 C ATOM 0 H LEU A 35 0.439 -0.619 6.015 1.00 51.12 H new ATOM 0 HA LEU A 35 1.568 -2.512 7.979 1.00 52.23 H new ATOM 0 HB2 LEU A 35 1.011 0.473 8.120 1.00 23.40 H new ATOM 0 HB3 LEU A 35 1.703 -0.486 9.413 1.00 23.40 H new ATOM 0 HG LEU A 35 2.947 0.305 6.786 1.00 43.44 H new ATOM 0 HD11 LEU A 35 4.750 1.101 8.265 1.00 4.42 H new ATOM 0 HD12 LEU A 35 3.185 1.842 8.675 1.00 4.42 H new ATOM 0 HD13 LEU A 35 3.838 0.526 9.680 1.00 4.42 H new ATOM 0 HD21 LEU A 35 4.846 -1.173 7.316 1.00 43.15 H new ATOM 0 HD22 LEU A 35 3.937 -1.839 8.694 1.00 43.15 H new ATOM 0 HD23 LEU A 35 3.350 -2.095 7.033 1.00 43.15 H new ATOM 581 N ASP A 36 -1.291 -0.864 8.291 1.00 60.32 N ATOM 582 CA ASP A 36 -2.619 -0.929 8.892 1.00 44.53 C ATOM 583 C ASP A 36 -3.704 -0.805 7.827 1.00 1.32 C ATOM 584 O ASP A 36 -3.866 0.248 7.212 1.00 54.34 O ATOM 585 CB ASP A 36 -2.783 0.175 9.937 1.00 22.34 C ATOM 586 CG ASP A 36 -3.087 -0.375 11.317 1.00 33.13 C ATOM 587 OD1 ASP A 36 -4.005 0.156 11.979 1.00 45.35 O ATOM 588 OD2 ASP A 36 -2.410 -1.337 11.734 1.00 54.42 O ATOM 0 H ASP A 36 -1.118 -0.023 7.741 1.00 60.32 H new ATOM 0 HA ASP A 36 -2.724 -1.898 9.380 1.00 44.53 H new ATOM 0 HB2 ASP A 36 -1.871 0.770 9.979 1.00 22.34 H new ATOM 0 HB3 ASP A 36 -3.587 0.845 9.631 1.00 22.34 H new ATOM 594 N ASP A 37 -4.443 -1.888 7.615 1.00 24.32 N ATOM 595 CA ASP A 37 -5.513 -1.901 6.624 1.00 61.11 C ATOM 596 C ASP A 37 -6.864 -2.157 7.286 1.00 13.52 C ATOM 597 O ASP A 37 -7.646 -2.988 6.824 1.00 43.22 O ATOM 598 CB ASP A 37 -5.242 -2.967 5.562 1.00 14.44 C ATOM 599 CG ASP A 37 -5.036 -4.344 6.163 1.00 3.01 C ATOM 600 OD1 ASP A 37 -5.843 -5.249 5.865 1.00 64.41 O ATOM 601 OD2 ASP A 37 -4.066 -4.516 6.931 1.00 64.31 O ATOM 0 H ASP A 37 -4.321 -2.768 8.116 1.00 24.32 H new ATOM 0 HA ASP A 37 -5.542 -0.922 6.145 1.00 61.11 H new ATOM 0 HB2 ASP A 37 -6.078 -3.000 4.863 1.00 14.44 H new ATOM 0 HB3 ASP A 37 -4.358 -2.688 4.989 1.00 14.44 H new ATOM 607 N SER A 38 -7.130 -1.440 8.373 1.00 31.40 N ATOM 608 CA SER A 38 -8.383 -1.593 9.101 1.00 35.24 C ATOM 609 C SER A 38 -9.310 -0.408 8.845 1.00 64.40 C ATOM 610 O SER A 38 -10.506 -0.580 8.608 1.00 73.50 O ATOM 611 CB SER A 38 -8.112 -1.726 10.602 1.00 23.43 C ATOM 612 OG SER A 38 -8.973 -2.685 11.192 1.00 22.51 O ATOM 0 H SER A 38 -6.494 -0.747 8.769 1.00 31.40 H new ATOM 0 HA SER A 38 -8.873 -2.499 8.744 1.00 35.24 H new ATOM 0 HB2 SER A 38 -7.074 -2.017 10.763 1.00 23.43 H new ATOM 0 HB3 SER A 38 -8.252 -0.760 11.087 1.00 23.43 H new ATOM 0 HG SER A 38 -8.779 -2.753 12.150 1.00 22.51 H new ATOM 618 N LYS A 39 -8.749 0.795 8.893 1.00 21.01 N ATOM 619 CA LYS A 39 -9.522 2.010 8.664 1.00 42.03 C ATOM 620 C LYS A 39 -9.789 2.213 7.176 1.00 64.41 C ATOM 621 O LYS A 39 -9.059 1.698 6.328 1.00 74.22 O ATOM 622 CB LYS A 39 -8.782 3.224 9.230 1.00 50.13 C ATOM 623 CG LYS A 39 -9.266 3.644 10.607 1.00 51.01 C ATOM 624 CD LYS A 39 -10.225 4.820 10.527 1.00 44.22 C ATOM 625 CE LYS A 39 -9.481 6.146 10.517 1.00 51.44 C ATOM 626 NZ LYS A 39 -10.412 7.305 10.588 1.00 53.23 N ATOM 0 H LYS A 39 -7.761 0.955 9.089 1.00 21.01 H new ATOM 0 HA LYS A 39 -10.479 1.904 9.176 1.00 42.03 H new ATOM 0 HB2 LYS A 39 -7.717 2.998 9.282 1.00 50.13 H new ATOM 0 HB3 LYS A 39 -8.897 4.062 8.543 1.00 50.13 H new ATOM 0 HG2 LYS A 39 -9.761 2.802 11.092 1.00 51.01 H new ATOM 0 HG3 LYS A 39 -8.411 3.912 11.228 1.00 51.01 H new ATOM 0 HD2 LYS A 39 -10.832 4.735 9.626 1.00 44.22 H new ATOM 0 HD3 LYS A 39 -10.909 4.792 11.375 1.00 44.22 H new ATOM 0 HE2 LYS A 39 -8.792 6.182 11.361 1.00 51.44 H new ATOM 0 HE3 LYS A 39 -8.880 6.218 9.611 1.00 51.44 H new ATOM 0 HZ1 LYS A 39 -9.866 8.190 10.579 1.00 53.23 H new ATOM 0 HZ2 LYS A 39 -11.054 7.286 9.770 1.00 53.23 H new ATOM 0 HZ3 LYS A 39 -10.968 7.250 11.465 1.00 53.23 H new ATOM 640 N SER A 40 -10.840 2.965 6.865 1.00 52.44 N ATOM 641 CA SER A 40 -11.204 3.234 5.479 1.00 31.53 C ATOM 642 C SER A 40 -9.960 3.373 4.607 1.00 23.42 C ATOM 643 O SER A 40 -9.887 2.806 3.517 1.00 21.05 O ATOM 644 CB SER A 40 -12.048 4.507 5.389 1.00 34.03 C ATOM 645 OG SER A 40 -13.432 4.205 5.430 1.00 62.12 O ATOM 0 H SER A 40 -11.454 3.399 7.554 1.00 52.44 H new ATOM 0 HA SER A 40 -11.790 2.391 5.114 1.00 31.53 H new ATOM 0 HB2 SER A 40 -11.794 5.175 6.212 1.00 34.03 H new ATOM 0 HB3 SER A 40 -11.815 5.037 4.465 1.00 34.03 H new ATOM 0 HG SER A 40 -13.950 5.035 5.373 1.00 62.12 H new ATOM 651 N TRP A 41 -8.985 4.130 5.095 1.00 54.10 N ATOM 652 CA TRP A 41 -7.743 4.344 4.361 1.00 42.52 C ATOM 653 C TRP A 41 -6.705 3.288 4.727 1.00 60.13 C ATOM 654 O TRP A 41 -6.488 3.000 5.904 1.00 74.52 O ATOM 655 CB TRP A 41 -7.190 5.740 4.648 1.00 72.32 C ATOM 656 CG TRP A 41 -8.038 6.842 4.086 1.00 35.54 C ATOM 657 CD1 TRP A 41 -9.343 7.107 4.390 1.00 52.12 C ATOM 658 CD2 TRP A 41 -7.640 7.823 3.123 1.00 22.32 C ATOM 659 NE1 TRP A 41 -9.780 8.195 3.674 1.00 63.34 N ATOM 660 CE2 TRP A 41 -8.755 8.652 2.889 1.00 41.33 C ATOM 661 CE3 TRP A 41 -6.452 8.083 2.436 1.00 43.01 C ATOM 662 CZ2 TRP A 41 -8.713 9.721 1.997 1.00 53.32 C ATOM 663 CZ3 TRP A 41 -6.411 9.143 1.551 1.00 21.54 C ATOM 664 CH2 TRP A 41 -7.536 9.952 1.338 1.00 13.31 C ATOM 0 H TRP A 41 -9.030 4.606 5.996 1.00 54.10 H new ATOM 0 HA TRP A 41 -7.961 4.259 3.296 1.00 42.52 H new ATOM 0 HB2 TRP A 41 -7.101 5.873 5.726 1.00 72.32 H new ATOM 0 HB3 TRP A 41 -6.185 5.817 4.233 1.00 72.32 H new ATOM 0 HD1 TRP A 41 -9.943 6.544 5.090 1.00 52.12 H new ATOM 0 HE1 TRP A 41 -10.716 8.597 3.720 1.00 63.34 H new ATOM 0 HE3 TRP A 41 -5.580 7.466 2.594 1.00 43.01 H new ATOM 0 HZ2 TRP A 41 -9.579 10.345 1.831 1.00 53.32 H new ATOM 0 HZ3 TRP A 41 -5.497 9.352 1.014 1.00 21.54 H new ATOM 0 HH2 TRP A 41 -7.473 10.774 0.640 1.00 13.31 H new ATOM 675 N TRP A 42 -6.068 2.714 3.713 1.00 72.31 N ATOM 676 CA TRP A 42 -5.052 1.690 3.930 1.00 60.24 C ATOM 677 C TRP A 42 -3.688 2.322 4.187 1.00 65.32 C ATOM 678 O TRP A 42 -3.112 2.957 3.303 1.00 34.13 O ATOM 679 CB TRP A 42 -4.975 0.755 2.722 1.00 61.50 C ATOM 680 CG TRP A 42 -5.981 -0.355 2.765 1.00 33.24 C ATOM 681 CD1 TRP A 42 -7.110 -0.410 3.533 1.00 51.25 C ATOM 682 CD2 TRP A 42 -5.946 -1.573 2.012 1.00 74.34 C ATOM 683 NE1 TRP A 42 -7.779 -1.588 3.302 1.00 62.14 N ATOM 684 CE2 TRP A 42 -7.087 -2.318 2.373 1.00 41.24 C ATOM 685 CE3 TRP A 42 -5.065 -2.105 1.068 1.00 41.24 C ATOM 686 CZ2 TRP A 42 -7.365 -3.566 1.821 1.00 53.32 C ATOM 687 CZ3 TRP A 42 -5.342 -3.343 0.522 1.00 64.12 C ATOM 688 CH2 TRP A 42 -6.484 -4.062 0.898 1.00 11.02 C ATOM 0 H TRP A 42 -6.237 2.940 2.733 1.00 72.31 H new ATOM 0 HA TRP A 42 -5.336 1.113 4.810 1.00 60.24 H new ATOM 0 HB2 TRP A 42 -5.124 1.336 1.812 1.00 61.50 H new ATOM 0 HB3 TRP A 42 -3.974 0.327 2.666 1.00 61.50 H new ATOM 0 HD1 TRP A 42 -7.430 0.359 4.220 1.00 51.25 H new ATOM 0 HE1 TRP A 42 -8.650 -1.872 3.750 1.00 62.14 H new ATOM 0 HE3 TRP A 42 -4.183 -1.558 0.770 1.00 41.24 H new ATOM 0 HZ2 TRP A 42 -8.244 -4.123 2.111 1.00 53.32 H new ATOM 0 HZ3 TRP A 42 -4.666 -3.764 -0.208 1.00 64.12 H new ATOM 0 HH2 TRP A 42 -6.673 -5.027 0.451 1.00 11.02 H new ATOM 699 N ARG A 43 -3.177 2.142 5.400 1.00 72.44 N ATOM 700 CA ARG A 43 -1.882 2.696 5.773 1.00 43.51 C ATOM 701 C ARG A 43 -0.746 1.831 5.234 1.00 11.42 C ATOM 702 O ARG A 43 -0.686 0.630 5.501 1.00 32.03 O ATOM 703 CB ARG A 43 -1.771 2.813 7.294 1.00 13.23 C ATOM 704 CG ARG A 43 -0.380 3.190 7.777 1.00 12.20 C ATOM 705 CD ARG A 43 -0.198 2.875 9.254 1.00 62.31 C ATOM 706 NE ARG A 43 0.953 3.570 9.823 1.00 31.13 N ATOM 707 CZ ARG A 43 1.205 3.628 11.126 1.00 34.22 C ATOM 708 NH1 ARG A 43 0.392 3.036 11.990 1.00 24.52 N ATOM 709 NH2 ARG A 43 2.273 4.280 11.569 1.00 64.42 N ATOM 0 H ARG A 43 -3.640 1.617 6.141 1.00 72.44 H new ATOM 0 HA ARG A 43 -1.800 3.690 5.333 1.00 43.51 H new ATOM 0 HB2 ARG A 43 -2.483 3.560 7.645 1.00 13.23 H new ATOM 0 HB3 ARG A 43 -2.058 1.863 7.745 1.00 13.23 H new ATOM 0 HG2 ARG A 43 0.367 2.651 7.194 1.00 12.20 H new ATOM 0 HG3 ARG A 43 -0.211 4.253 7.607 1.00 12.20 H new ATOM 0 HD2 ARG A 43 -1.098 3.158 9.799 1.00 62.31 H new ATOM 0 HD3 ARG A 43 -0.073 1.800 9.383 1.00 62.31 H new ATOM 0 HE ARG A 43 1.599 4.036 9.186 1.00 31.13 H new ATOM 0 HH11 ARG A 43 -0.430 2.534 11.655 1.00 24.52 H new ATOM 0 HH12 ARG A 43 0.589 3.083 12.990 1.00 24.52 H new ATOM 0 HH21 ARG A 43 2.902 4.737 10.909 1.00 64.42 H new ATOM 0 HH22 ARG A 43 2.465 4.324 12.570 1.00 64.42 H new ATOM 723 N VAL A 44 0.153 2.448 4.475 1.00 51.33 N ATOM 724 CA VAL A 44 1.287 1.735 3.900 1.00 12.53 C ATOM 725 C VAL A 44 2.599 2.449 4.208 1.00 70.23 C ATOM 726 O VAL A 44 2.603 3.557 4.744 1.00 51.24 O ATOM 727 CB VAL A 44 1.142 1.588 2.373 1.00 13.54 C ATOM 728 CG1 VAL A 44 -0.174 0.910 2.026 1.00 71.42 C ATOM 729 CG2 VAL A 44 1.248 2.945 1.696 1.00 44.44 C ATOM 0 H VAL A 44 0.118 3.441 4.244 1.00 51.33 H new ATOM 0 HA VAL A 44 1.301 0.744 4.354 1.00 12.53 H new ATOM 0 HB VAL A 44 1.954 0.961 2.006 1.00 13.54 H new ATOM 0 HG11 VAL A 44 -0.260 0.814 0.944 1.00 71.42 H new ATOM 0 HG12 VAL A 44 -0.204 -0.080 2.481 1.00 71.42 H new ATOM 0 HG13 VAL A 44 -1.003 1.509 2.404 1.00 71.42 H new ATOM 0 HG21 VAL A 44 1.143 2.823 0.618 1.00 44.44 H new ATOM 0 HG22 VAL A 44 0.458 3.599 2.065 1.00 44.44 H new ATOM 0 HG23 VAL A 44 2.219 3.388 1.919 1.00 44.44 H new ATOM 739 N ARG A 45 3.711 1.806 3.865 1.00 50.33 N ATOM 740 CA ARG A 45 5.030 2.379 4.106 1.00 61.55 C ATOM 741 C ARG A 45 5.817 2.497 2.804 1.00 2.41 C ATOM 742 O ARG A 45 5.619 1.714 1.875 1.00 50.44 O ATOM 743 CB ARG A 45 5.806 1.524 5.108 1.00 1.22 C ATOM 744 CG ARG A 45 6.756 2.324 5.985 1.00 65.32 C ATOM 745 CD ARG A 45 7.811 1.432 6.620 1.00 55.15 C ATOM 746 NE ARG A 45 8.938 1.193 5.723 1.00 71.31 N ATOM 747 CZ ARG A 45 10.037 0.540 6.082 1.00 22.10 C ATOM 748 NH1 ARG A 45 10.157 0.063 7.314 1.00 50.14 N ATOM 749 NH2 ARG A 45 11.020 0.362 5.207 1.00 35.34 N ATOM 0 H ARG A 45 3.725 0.888 3.420 1.00 50.33 H new ATOM 0 HA ARG A 45 4.894 3.378 4.521 1.00 61.55 H new ATOM 0 HB2 ARG A 45 5.098 0.993 5.744 1.00 1.22 H new ATOM 0 HB3 ARG A 45 6.375 0.769 4.565 1.00 1.22 H new ATOM 0 HG2 ARG A 45 7.242 3.096 5.388 1.00 65.32 H new ATOM 0 HG3 ARG A 45 6.191 2.833 6.765 1.00 65.32 H new ATOM 0 HD2 ARG A 45 8.171 1.894 7.539 1.00 55.15 H new ATOM 0 HD3 ARG A 45 7.360 0.479 6.898 1.00 55.15 H new ATOM 0 HE ARG A 45 8.878 1.547 4.768 1.00 71.31 H new ATOM 0 HH11 ARG A 45 9.404 0.197 7.989 1.00 50.14 H new ATOM 0 HH12 ARG A 45 11.002 -0.438 7.587 1.00 50.14 H new ATOM 0 HH21 ARG A 45 10.931 0.727 4.259 1.00 35.34 H new ATOM 0 HH22 ARG A 45 11.864 -0.140 5.483 1.00 35.34 H new ATOM 763 N ASN A 46 6.709 3.481 2.744 1.00 45.21 N ATOM 764 CA ASN A 46 7.526 3.701 1.555 1.00 32.14 C ATOM 765 C ASN A 46 8.985 3.344 1.824 1.00 22.25 C ATOM 766 O ASN A 46 9.400 3.211 2.975 1.00 31.41 O ATOM 767 CB ASN A 46 7.421 5.159 1.103 1.00 63.31 C ATOM 768 CG ASN A 46 7.806 5.341 -0.353 1.00 15.32 C ATOM 769 OD1 ASN A 46 8.970 5.187 -0.722 1.00 3.13 O ATOM 770 ND2 ASN A 46 6.827 5.672 -1.187 1.00 12.33 N ATOM 0 H ASN A 46 6.885 4.138 3.504 1.00 45.21 H new ATOM 0 HA ASN A 46 7.152 3.053 0.762 1.00 32.14 H new ATOM 0 HB2 ASN A 46 6.400 5.511 1.253 1.00 63.31 H new ATOM 0 HB3 ASN A 46 8.066 5.778 1.727 1.00 63.31 H new ATOM 0 HD21 ASN A 46 7.026 5.809 -2.178 1.00 12.33 H new ATOM 0 HD22 ASN A 46 5.876 5.789 -0.837 1.00 12.33 H new ATOM 777 N SER A 47 9.757 3.190 0.754 1.00 42.43 N ATOM 778 CA SER A 47 11.169 2.845 0.873 1.00 74.35 C ATOM 779 C SER A 47 11.920 3.902 1.678 1.00 31.34 C ATOM 780 O SER A 47 13.019 3.654 2.174 1.00 63.14 O ATOM 781 CB SER A 47 11.799 2.703 -0.514 1.00 3.20 C ATOM 782 OG SER A 47 12.009 3.970 -1.112 1.00 24.23 O ATOM 0 H SER A 47 9.429 3.299 -0.206 1.00 42.43 H new ATOM 0 HA SER A 47 11.242 1.892 1.398 1.00 74.35 H new ATOM 0 HB2 SER A 47 12.749 2.174 -0.433 1.00 3.20 H new ATOM 0 HB3 SER A 47 11.152 2.100 -1.151 1.00 3.20 H new ATOM 0 HG SER A 47 11.177 4.487 -1.084 1.00 24.23 H new ATOM 788 N MET A 48 11.317 5.079 1.805 1.00 11.01 N ATOM 789 CA MET A 48 11.928 6.174 2.552 1.00 23.44 C ATOM 790 C MET A 48 11.652 6.032 4.046 1.00 45.35 C ATOM 791 O MET A 48 11.930 6.942 4.825 1.00 50.31 O ATOM 792 CB MET A 48 11.401 7.519 2.049 1.00 52.22 C ATOM 793 CG MET A 48 11.973 7.931 0.702 1.00 71.04 C ATOM 794 SD MET A 48 12.987 9.418 0.805 1.00 40.54 S ATOM 795 CE MET A 48 14.472 8.764 1.563 1.00 2.45 C ATOM 0 H MET A 48 10.407 5.300 1.401 1.00 11.01 H new ATOM 0 HA MET A 48 13.006 6.133 2.394 1.00 23.44 H new ATOM 0 HB2 MET A 48 10.315 7.469 1.973 1.00 52.22 H new ATOM 0 HB3 MET A 48 11.634 8.289 2.784 1.00 52.22 H new ATOM 0 HG2 MET A 48 12.573 7.114 0.301 1.00 71.04 H new ATOM 0 HG3 MET A 48 11.156 8.101 0.001 1.00 71.04 H new ATOM 0 HE1 MET A 48 15.198 9.567 1.693 1.00 2.45 H new ATOM 0 HE2 MET A 48 14.226 8.336 2.535 1.00 2.45 H new ATOM 0 HE3 MET A 48 14.897 7.991 0.923 1.00 2.45 H new ATOM 805 N ASN A 49 11.105 4.886 4.436 1.00 75.22 N ATOM 806 CA ASN A 49 10.791 4.627 5.836 1.00 52.51 C ATOM 807 C ASN A 49 9.564 5.420 6.275 1.00 50.50 C ATOM 808 O ASN A 49 9.101 5.293 7.408 1.00 14.40 O ATOM 809 CB ASN A 49 11.987 4.983 6.723 1.00 51.13 C ATOM 810 CG ASN A 49 11.639 6.023 7.771 1.00 44.42 C ATOM 811 OD1 ASN A 49 11.803 5.791 8.969 1.00 3.14 O ATOM 812 ND2 ASN A 49 11.157 7.176 7.323 1.00 14.13 N ATOM 0 H ASN A 49 10.870 4.122 3.803 1.00 75.22 H new ATOM 0 HA ASN A 49 10.571 3.565 5.942 1.00 52.51 H new ATOM 0 HB2 ASN A 49 12.351 4.082 7.216 1.00 51.13 H new ATOM 0 HB3 ASN A 49 12.800 5.356 6.100 1.00 51.13 H new ATOM 0 HD21 ASN A 49 10.906 7.914 7.981 1.00 14.13 H new ATOM 0 HD22 ASN A 49 11.038 7.324 6.321 1.00 14.13 H new ATOM 819 N LYS A 50 9.041 6.240 5.369 1.00 11.21 N ATOM 820 CA LYS A 50 7.867 7.053 5.659 1.00 73.30 C ATOM 821 C LYS A 50 6.596 6.211 5.612 1.00 31.02 C ATOM 822 O LYS A 50 6.553 5.169 4.956 1.00 75.11 O ATOM 823 CB LYS A 50 7.762 8.209 4.662 1.00 52.14 C ATOM 824 CG LYS A 50 9.091 8.890 4.380 1.00 24.31 C ATOM 825 CD LYS A 50 9.102 9.541 3.007 1.00 44.11 C ATOM 826 CE LYS A 50 8.587 10.971 3.063 1.00 4.23 C ATOM 827 NZ LYS A 50 8.091 11.435 1.738 1.00 43.12 N ATOM 0 H LYS A 50 9.413 6.359 4.427 1.00 11.21 H new ATOM 0 HA LYS A 50 7.977 7.458 6.665 1.00 73.30 H new ATOM 0 HB2 LYS A 50 7.349 7.834 3.725 1.00 52.14 H new ATOM 0 HB3 LYS A 50 7.059 8.948 5.047 1.00 52.14 H new ATOM 0 HG2 LYS A 50 9.284 9.644 5.143 1.00 24.31 H new ATOM 0 HG3 LYS A 50 9.897 8.159 4.444 1.00 24.31 H new ATOM 0 HD2 LYS A 50 10.116 9.534 2.608 1.00 44.11 H new ATOM 0 HD3 LYS A 50 8.486 8.958 2.322 1.00 44.11 H new ATOM 0 HE2 LYS A 50 7.783 11.039 3.796 1.00 4.23 H new ATOM 0 HE3 LYS A 50 9.385 11.631 3.403 1.00 4.23 H new ATOM 0 HZ1 LYS A 50 7.749 12.414 1.819 1.00 43.12 H new ATOM 0 HZ2 LYS A 50 8.865 11.395 1.044 1.00 43.12 H new ATOM 0 HZ3 LYS A 50 7.312 10.821 1.424 1.00 43.12 H new ATOM 841 N THR A 51 5.562 6.668 6.311 1.00 33.03 N ATOM 842 CA THR A 51 4.290 5.957 6.349 1.00 63.32 C ATOM 843 C THR A 51 3.116 6.927 6.278 1.00 11.11 C ATOM 844 O THR A 51 3.232 8.087 6.671 1.00 10.04 O ATOM 845 CB THR A 51 4.161 5.104 7.624 1.00 4.32 C ATOM 846 OG1 THR A 51 5.460 4.790 8.137 1.00 3.11 O ATOM 847 CG2 THR A 51 3.398 3.819 7.340 1.00 32.23 C ATOM 0 H THR A 51 5.581 7.528 6.859 1.00 33.03 H new ATOM 0 HA THR A 51 4.268 5.301 5.479 1.00 63.32 H new ATOM 0 HB THR A 51 3.608 5.680 8.366 1.00 4.32 H new ATOM 0 HG1 THR A 51 5.369 4.249 8.949 1.00 3.11 H new ATOM 0 HG21 THR A 51 3.319 3.233 8.255 1.00 32.23 H new ATOM 0 HG22 THR A 51 2.399 4.062 6.978 1.00 32.23 H new ATOM 0 HG23 THR A 51 3.928 3.241 6.583 1.00 32.23 H new ATOM 855 N GLY A 52 1.984 6.443 5.775 1.00 33.04 N ATOM 856 CA GLY A 52 0.804 7.281 5.664 1.00 4.22 C ATOM 857 C GLY A 52 -0.415 6.506 5.203 1.00 44.24 C ATOM 858 O GLY A 52 -0.306 5.353 4.786 1.00 14.04 O ATOM 0 H GLY A 52 1.863 5.486 5.443 1.00 33.04 H new ATOM 0 HA2 GLY A 52 0.595 7.740 6.631 1.00 4.22 H new ATOM 0 HA3 GLY A 52 1.002 8.092 4.963 1.00 4.22 H new ATOM 862 N PHE A 53 -1.580 7.141 5.278 1.00 44.14 N ATOM 863 CA PHE A 53 -2.826 6.504 4.867 1.00 42.10 C ATOM 864 C PHE A 53 -3.129 6.796 3.401 1.00 51.14 C ATOM 865 O PHE A 53 -3.113 7.951 2.970 1.00 4.32 O ATOM 866 CB PHE A 53 -3.983 6.985 5.745 1.00 4.12 C ATOM 867 CG PHE A 53 -4.230 6.112 6.942 1.00 60.10 C ATOM 868 CD1 PHE A 53 -4.651 4.802 6.786 1.00 1.12 C ATOM 869 CD2 PHE A 53 -4.039 6.603 8.224 1.00 30.44 C ATOM 870 CE1 PHE A 53 -4.880 3.998 7.887 1.00 3.41 C ATOM 871 CE2 PHE A 53 -4.266 5.803 9.328 1.00 14.41 C ATOM 872 CZ PHE A 53 -4.685 4.498 9.159 1.00 33.54 C ATOM 0 H PHE A 53 -1.687 8.096 5.620 1.00 44.14 H new ATOM 0 HA PHE A 53 -2.711 5.427 4.988 1.00 42.10 H new ATOM 0 HB2 PHE A 53 -3.775 8.000 6.083 1.00 4.12 H new ATOM 0 HB3 PHE A 53 -4.891 7.029 5.144 1.00 4.12 H new ATOM 0 HD1 PHE A 53 -4.802 4.404 5.793 1.00 1.12 H new ATOM 0 HD2 PHE A 53 -3.709 7.622 8.362 1.00 30.44 H new ATOM 0 HE1 PHE A 53 -5.211 2.979 7.752 1.00 3.41 H new ATOM 0 HE2 PHE A 53 -4.116 6.198 10.322 1.00 14.41 H new ATOM 0 HZ PHE A 53 -4.860 3.870 10.020 1.00 33.54 H new ATOM 882 N VAL A 54 -3.404 5.743 2.637 1.00 54.02 N ATOM 883 CA VAL A 54 -3.711 5.887 1.219 1.00 2.13 C ATOM 884 C VAL A 54 -4.898 5.015 0.823 1.00 72.44 C ATOM 885 O VAL A 54 -5.144 3.958 1.403 1.00 34.23 O ATOM 886 CB VAL A 54 -2.501 5.516 0.343 1.00 3.01 C ATOM 887 CG1 VAL A 54 -1.218 6.078 0.936 1.00 3.03 C ATOM 888 CG2 VAL A 54 -2.405 4.006 0.179 1.00 51.42 C ATOM 0 H VAL A 54 -3.420 4.781 2.977 1.00 54.02 H new ATOM 0 HA VAL A 54 -3.962 6.935 1.054 1.00 2.13 H new ATOM 0 HB VAL A 54 -2.641 5.958 -0.643 1.00 3.01 H new ATOM 0 HG11 VAL A 54 -0.374 5.805 0.302 1.00 3.03 H new ATOM 0 HG12 VAL A 54 -1.290 7.164 0.996 1.00 3.03 H new ATOM 0 HG13 VAL A 54 -1.069 5.668 1.935 1.00 3.03 H new ATOM 0 HG21 VAL A 54 -1.544 3.762 -0.443 1.00 51.42 H new ATOM 0 HG22 VAL A 54 -2.289 3.540 1.158 1.00 51.42 H new ATOM 0 HG23 VAL A 54 -3.313 3.633 -0.295 1.00 51.42 H new ATOM 898 N PRO A 55 -5.653 5.469 -0.189 1.00 14.45 N ATOM 899 CA PRO A 55 -6.827 4.745 -0.686 1.00 11.22 C ATOM 900 C PRO A 55 -6.450 3.458 -1.413 1.00 52.14 C ATOM 901 O PRO A 55 -5.331 3.319 -1.908 1.00 11.12 O ATOM 902 CB PRO A 55 -7.471 5.738 -1.656 1.00 33.10 C ATOM 903 CG PRO A 55 -6.352 6.614 -2.100 1.00 75.05 C ATOM 904 CD PRO A 55 -5.418 6.722 -0.926 1.00 4.04 C ATOM 0 HA PRO A 55 -7.485 4.431 0.124 1.00 11.22 H new ATOM 0 HB2 PRO A 55 -7.931 5.225 -2.500 1.00 33.10 H new ATOM 0 HB3 PRO A 55 -8.256 6.316 -1.168 1.00 33.10 H new ATOM 0 HG2 PRO A 55 -5.843 6.189 -2.965 1.00 75.05 H new ATOM 0 HG3 PRO A 55 -6.720 7.596 -2.397 1.00 75.05 H new ATOM 0 HD2 PRO A 55 -4.380 6.812 -1.245 1.00 4.04 H new ATOM 0 HD3 PRO A 55 -5.640 7.596 -0.314 1.00 4.04 H new ATOM 912 N SER A 56 -7.390 2.521 -1.475 1.00 61.42 N ATOM 913 CA SER A 56 -7.155 1.245 -2.140 1.00 73.35 C ATOM 914 C SER A 56 -7.536 1.322 -3.615 1.00 73.34 C ATOM 915 O SER A 56 -8.035 0.356 -4.190 1.00 73.21 O ATOM 916 CB SER A 56 -7.952 0.134 -1.453 1.00 41.13 C ATOM 917 OG SER A 56 -9.337 0.430 -1.445 1.00 75.00 O ATOM 0 H SER A 56 -8.322 2.621 -1.073 1.00 61.42 H new ATOM 0 HA SER A 56 -6.091 1.017 -2.069 1.00 73.35 H new ATOM 0 HB2 SER A 56 -7.782 -0.811 -1.968 1.00 41.13 H new ATOM 0 HB3 SER A 56 -7.598 0.008 -0.430 1.00 41.13 H new ATOM 0 HG SER A 56 -9.824 -0.296 -1.002 1.00 75.00 H new ATOM 923 N ASN A 57 -7.297 2.480 -4.222 1.00 51.21 N ATOM 924 CA ASN A 57 -7.615 2.685 -5.630 1.00 60.14 C ATOM 925 C ASN A 57 -6.348 2.685 -6.480 1.00 25.11 C ATOM 926 O ASN A 57 -6.356 2.235 -7.626 1.00 61.44 O ATOM 927 CB ASN A 57 -8.368 4.004 -5.818 1.00 12.03 C ATOM 928 CG ASN A 57 -9.866 3.844 -5.645 1.00 43.22 C ATOM 929 OD1 ASN A 57 -10.357 2.748 -5.376 1.00 20.54 O ATOM 930 ND2 ASN A 57 -10.600 4.940 -5.800 1.00 51.42 N ATOM 0 H ASN A 57 -6.884 3.291 -3.761 1.00 51.21 H new ATOM 0 HA ASN A 57 -8.250 1.862 -5.956 1.00 60.14 H new ATOM 0 HB2 ASN A 57 -7.998 4.736 -5.100 1.00 12.03 H new ATOM 0 HB3 ASN A 57 -8.160 4.400 -6.812 1.00 12.03 H new ATOM 0 HD21 ASN A 57 -11.614 4.894 -5.696 1.00 51.42 H new ATOM 0 HD22 ASN A 57 -10.150 5.828 -6.023 1.00 51.42 H new ATOM 937 N TYR A 58 -5.260 3.191 -5.910 1.00 33.10 N ATOM 938 CA TYR A 58 -3.985 3.251 -6.615 1.00 63.31 C ATOM 939 C TYR A 58 -3.006 2.223 -6.058 1.00 43.11 C ATOM 940 O TYR A 58 -1.790 2.388 -6.159 1.00 65.11 O ATOM 941 CB TYR A 58 -3.384 4.654 -6.509 1.00 33.23 C ATOM 942 CG TYR A 58 -4.401 5.761 -6.673 1.00 44.45 C ATOM 943 CD1 TYR A 58 -4.775 6.204 -7.936 1.00 61.11 C ATOM 944 CD2 TYR A 58 -4.986 6.365 -5.567 1.00 43.10 C ATOM 945 CE1 TYR A 58 -5.702 7.216 -8.092 1.00 71.33 C ATOM 946 CE2 TYR A 58 -5.915 7.377 -5.714 1.00 2.23 C ATOM 947 CZ TYR A 58 -6.270 7.799 -6.978 1.00 13.44 C ATOM 948 OH TYR A 58 -7.195 8.806 -7.129 1.00 71.22 O ATOM 0 H TYR A 58 -5.235 3.566 -4.962 1.00 33.10 H new ATOM 0 HA TYR A 58 -4.168 3.020 -7.664 1.00 63.31 H new ATOM 0 HB2 TYR A 58 -2.897 4.760 -5.539 1.00 33.23 H new ATOM 0 HB3 TYR A 58 -2.610 4.767 -7.268 1.00 33.23 H new ATOM 0 HD1 TYR A 58 -4.333 5.749 -8.810 1.00 61.11 H new ATOM 0 HD2 TYR A 58 -4.710 6.038 -4.575 1.00 43.10 H new ATOM 0 HE1 TYR A 58 -5.981 7.549 -9.081 1.00 71.33 H new ATOM 0 HE2 TYR A 58 -6.361 7.835 -4.844 1.00 2.23 H new ATOM 0 HH TYR A 58 -7.498 9.107 -6.247 1.00 71.22 H new ATOM 958 N VAL A 59 -3.545 1.159 -5.471 1.00 13.12 N ATOM 959 CA VAL A 59 -2.720 0.101 -4.898 1.00 43.15 C ATOM 960 C VAL A 59 -3.439 -1.242 -4.946 1.00 54.30 C ATOM 961 O VAL A 59 -4.631 -1.308 -5.241 1.00 2.33 O ATOM 962 CB VAL A 59 -2.338 0.416 -3.440 1.00 0.50 C ATOM 963 CG1 VAL A 59 -1.665 1.777 -3.345 1.00 20.52 C ATOM 964 CG2 VAL A 59 -3.564 0.353 -2.542 1.00 63.10 C ATOM 0 H VAL A 59 -4.549 1.007 -5.380 1.00 13.12 H new ATOM 0 HA VAL A 59 -1.812 0.045 -5.499 1.00 43.15 H new ATOM 0 HB VAL A 59 -1.628 -0.337 -3.099 1.00 0.50 H new ATOM 0 HG11 VAL A 59 -1.403 1.981 -2.307 1.00 20.52 H new ATOM 0 HG12 VAL A 59 -0.762 1.780 -3.955 1.00 20.52 H new ATOM 0 HG13 VAL A 59 -2.348 2.547 -3.705 1.00 20.52 H new ATOM 0 HG21 VAL A 59 -3.275 0.578 -1.515 1.00 63.10 H new ATOM 0 HG22 VAL A 59 -4.300 1.082 -2.880 1.00 63.10 H new ATOM 0 HG23 VAL A 59 -3.996 -0.647 -2.586 1.00 63.10 H new ATOM 974 N GLU A 60 -2.705 -2.310 -4.652 1.00 12.42 N ATOM 975 CA GLU A 60 -3.273 -3.654 -4.661 1.00 41.03 C ATOM 976 C GLU A 60 -2.366 -4.634 -3.922 1.00 72.04 C ATOM 977 O GLU A 60 -1.159 -4.678 -4.158 1.00 44.33 O ATOM 978 CB GLU A 60 -3.489 -4.129 -6.100 1.00 32.53 C ATOM 979 CG GLU A 60 -4.776 -4.914 -6.293 1.00 3.03 C ATOM 980 CD GLU A 60 -4.810 -5.661 -7.613 1.00 75.41 C ATOM 981 OE1 GLU A 60 -3.825 -6.362 -7.923 1.00 4.32 O ATOM 982 OE2 GLU A 60 -5.822 -5.543 -8.335 1.00 23.11 O ATOM 0 H GLU A 60 -1.716 -2.272 -4.405 1.00 12.42 H new ATOM 0 HA GLU A 60 -4.234 -3.618 -4.148 1.00 41.03 H new ATOM 0 HB2 GLU A 60 -3.498 -3.263 -6.762 1.00 32.53 H new ATOM 0 HB3 GLU A 60 -2.645 -4.751 -6.399 1.00 32.53 H new ATOM 0 HG2 GLU A 60 -4.890 -5.625 -5.474 1.00 3.03 H new ATOM 0 HG3 GLU A 60 -5.625 -4.232 -6.244 1.00 3.03 H new ATOM 990 N ARG A 61 -2.958 -5.415 -3.025 1.00 2.12 N ATOM 991 CA ARG A 61 -2.204 -6.393 -2.248 1.00 62.42 C ATOM 992 C ARG A 61 -1.591 -7.454 -3.159 1.00 52.43 C ATOM 993 O ARG A 61 -2.201 -7.872 -4.143 1.00 30.35 O ATOM 994 CB ARG A 61 -3.109 -7.058 -1.211 1.00 31.43 C ATOM 995 CG ARG A 61 -4.194 -7.933 -1.819 1.00 62.22 C ATOM 996 CD ARG A 61 -4.944 -8.714 -0.752 1.00 13.13 C ATOM 997 NE ARG A 61 -4.144 -9.812 -0.213 1.00 63.35 N ATOM 998 CZ ARG A 61 -4.580 -10.648 0.722 1.00 54.22 C ATOM 999 NH1 ARG A 61 -5.801 -10.513 1.220 1.00 42.01 N ATOM 1000 NH2 ARG A 61 -3.793 -11.622 1.161 1.00 73.51 N ATOM 0 H ARG A 61 -3.956 -5.390 -2.818 1.00 2.12 H new ATOM 0 HA ARG A 61 -1.398 -5.869 -1.734 1.00 62.42 H new ATOM 0 HB2 ARG A 61 -2.497 -7.664 -0.543 1.00 31.43 H new ATOM 0 HB3 ARG A 61 -3.577 -6.285 -0.601 1.00 31.43 H new ATOM 0 HG2 ARG A 61 -4.895 -7.311 -2.376 1.00 62.22 H new ATOM 0 HG3 ARG A 61 -3.747 -8.626 -2.532 1.00 62.22 H new ATOM 0 HD2 ARG A 61 -5.228 -8.041 0.057 1.00 13.13 H new ATOM 0 HD3 ARG A 61 -5.867 -9.111 -1.175 1.00 13.13 H new ATOM 0 HE ARG A 61 -3.199 -9.943 -0.575 1.00 63.35 H new ATOM 0 HH11 ARG A 61 -6.409 -9.765 0.885 1.00 42.01 H new ATOM 0 HH12 ARG A 61 -6.133 -11.157 1.938 1.00 42.01 H new ATOM 0 HH21 ARG A 61 -2.853 -11.729 0.780 1.00 73.51 H new ATOM 0 HH22 ARG A 61 -4.128 -12.264 1.879 1.00 73.51 H new