USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=8 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= -0.2 K(o=-0.2,f=-6!) 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 90:sc= -0.925 USER MOD Single : A 19 GLN : amide:sc= -0.518 K(o=-0.52,f=0) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.95) 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 150:sc= -0.635 (180deg=-1.95!) USER MOD Single : A 49 ASN : amide:sc= -2.21! C(o=-2.2!,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= -0.0602 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) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N VAL A 8 2.187 -7.626 4.818 1.00 64.33 N ATOM 93 CA VAL A 8 1.521 -7.539 3.523 1.00 43.45 C ATOM 94 C VAL A 8 2.129 -6.433 2.666 1.00 0.22 C ATOM 95 O VAL A 8 2.539 -5.391 3.178 1.00 64.42 O ATOM 96 CB VAL A 8 0.012 -7.277 3.684 1.00 4.12 C ATOM 97 CG1 VAL A 8 -0.602 -6.862 2.356 1.00 32.03 C ATOM 98 CG2 VAL A 8 -0.685 -8.508 4.242 1.00 61.10 C ATOM 0 HA VAL A 8 1.664 -8.500 3.028 1.00 43.45 H new ATOM 0 HB VAL A 8 -0.124 -6.459 4.391 1.00 4.12 H new ATOM 0 HG11 VAL A 8 -1.669 -6.681 2.489 1.00 32.03 H new ATOM 0 HG12 VAL A 8 -0.121 -5.950 2.002 1.00 32.03 H new ATOM 0 HG13 VAL A 8 -0.457 -7.657 1.624 1.00 32.03 H new ATOM 0 HG21 VAL A 8 -1.751 -8.305 4.349 1.00 61.10 H new ATOM 0 HG22 VAL A 8 -0.542 -9.347 3.561 1.00 61.10 H new ATOM 0 HG23 VAL A 8 -0.263 -8.755 5.216 1.00 61.10 H new ATOM 108 N VAL A 9 2.186 -6.668 1.359 1.00 31.41 N ATOM 109 CA VAL A 9 2.741 -5.692 0.430 1.00 54.32 C ATOM 110 C VAL A 9 1.769 -5.400 -0.707 1.00 51.14 C ATOM 111 O VAL A 9 1.080 -6.296 -1.195 1.00 53.41 O ATOM 112 CB VAL A 9 4.077 -6.180 -0.163 1.00 71.04 C ATOM 113 CG1 VAL A 9 5.247 -5.481 0.512 1.00 14.41 C ATOM 114 CG2 VAL A 9 4.199 -7.690 -0.030 1.00 61.21 C ATOM 0 H VAL A 9 1.854 -7.527 0.920 1.00 31.41 H new ATOM 0 HA VAL A 9 2.915 -4.778 0.997 1.00 54.32 H new ATOM 0 HB VAL A 9 4.097 -5.929 -1.224 1.00 71.04 H new ATOM 0 HG11 VAL A 9 6.182 -5.838 0.081 1.00 14.41 H new ATOM 0 HG12 VAL A 9 5.165 -4.405 0.360 1.00 14.41 H new ATOM 0 HG13 VAL A 9 5.234 -5.699 1.580 1.00 14.41 H new ATOM 0 HG21 VAL A 9 5.148 -8.017 -0.454 1.00 61.21 H new ATOM 0 HG22 VAL A 9 4.157 -7.967 1.023 1.00 61.21 H new ATOM 0 HG23 VAL A 9 3.379 -8.170 -0.564 1.00 61.21 H new ATOM 124 N VAL A 10 1.720 -4.140 -1.126 1.00 61.43 N ATOM 125 CA VAL A 10 0.833 -3.728 -2.208 1.00 62.32 C ATOM 126 C VAL A 10 1.588 -2.929 -3.265 1.00 12.11 C ATOM 127 O VAL A 10 2.389 -2.052 -2.941 1.00 12.44 O ATOM 128 CB VAL A 10 -0.341 -2.881 -1.682 1.00 10.42 C ATOM 129 CG1 VAL A 10 -0.917 -3.496 -0.416 1.00 15.22 C ATOM 130 CG2 VAL A 10 0.107 -1.449 -1.433 1.00 50.40 C ATOM 0 H VAL A 10 2.284 -3.386 -0.733 1.00 61.43 H new ATOM 0 HA VAL A 10 0.440 -4.640 -2.658 1.00 62.32 H new ATOM 0 HB VAL A 10 -1.125 -2.866 -2.439 1.00 10.42 H new ATOM 0 HG11 VAL A 10 -1.745 -2.884 -0.059 1.00 15.22 H new ATOM 0 HG12 VAL A 10 -1.276 -4.503 -0.631 1.00 15.22 H new ATOM 0 HG13 VAL A 10 -0.143 -3.543 0.350 1.00 15.22 H new ATOM 0 HG21 VAL A 10 -0.734 -0.864 -1.062 1.00 50.40 H new ATOM 0 HG22 VAL A 10 0.908 -1.442 -0.694 1.00 50.40 H new ATOM 0 HG23 VAL A 10 0.469 -1.014 -2.365 1.00 50.40 H new ATOM 140 N VAL A 11 1.328 -3.238 -4.531 1.00 11.10 N ATOM 141 CA VAL A 11 1.981 -2.548 -5.637 1.00 0.21 C ATOM 142 C VAL A 11 1.057 -1.508 -6.259 1.00 52.23 C ATOM 143 O VAL A 11 -0.054 -1.825 -6.684 1.00 11.04 O ATOM 144 CB VAL A 11 2.433 -3.537 -6.727 1.00 62.43 C ATOM 145 CG1 VAL A 11 1.235 -4.263 -7.319 1.00 34.41 C ATOM 146 CG2 VAL A 11 3.216 -2.813 -7.812 1.00 75.24 C ATOM 0 H VAL A 11 0.669 -3.962 -4.817 1.00 11.10 H new ATOM 0 HA VAL A 11 2.858 -2.049 -5.225 1.00 0.21 H new ATOM 0 HB VAL A 11 3.089 -4.279 -6.271 1.00 62.43 H new ATOM 0 HG11 VAL A 11 1.574 -4.958 -8.088 1.00 34.41 H new ATOM 0 HG12 VAL A 11 0.719 -4.815 -6.533 1.00 34.41 H new ATOM 0 HG13 VAL A 11 0.552 -3.538 -7.761 1.00 34.41 H new ATOM 0 HG21 VAL A 11 3.528 -3.527 -8.574 1.00 75.24 H new ATOM 0 HG22 VAL A 11 2.586 -2.049 -8.267 1.00 75.24 H new ATOM 0 HG23 VAL A 11 4.096 -2.343 -7.373 1.00 75.24 H new ATOM 156 N ALA A 12 1.523 -0.265 -6.311 1.00 51.44 N ATOM 157 CA ALA A 12 0.739 0.823 -6.884 1.00 5.43 C ATOM 158 C ALA A 12 0.596 0.659 -8.394 1.00 12.45 C ATOM 159 O ALA A 12 1.560 0.333 -9.088 1.00 74.24 O ATOM 160 CB ALA A 12 1.377 2.164 -6.555 1.00 33.42 C ATOM 0 H ALA A 12 2.440 0.014 -5.963 1.00 51.44 H new ATOM 0 HA ALA A 12 -0.258 0.791 -6.445 1.00 5.43 H new ATOM 0 HB1 ALA A 12 0.781 2.967 -6.989 1.00 33.42 H new ATOM 0 HB2 ALA A 12 1.422 2.290 -5.473 1.00 33.42 H new ATOM 0 HB3 ALA A 12 2.386 2.198 -6.967 1.00 33.42 H new ATOM 166 N LYS A 13 -0.613 0.886 -8.897 1.00 42.10 N ATOM 167 CA LYS A 13 -0.884 0.764 -10.324 1.00 41.41 C ATOM 168 C LYS A 13 -1.008 2.139 -10.973 1.00 33.22 C ATOM 169 O LYS A 13 -1.089 2.254 -12.196 1.00 72.41 O ATOM 170 CB LYS A 13 -2.165 -0.039 -10.555 1.00 52.32 C ATOM 171 CG LYS A 13 -3.377 0.530 -9.837 1.00 4.02 C ATOM 172 CD LYS A 13 -4.538 -0.450 -9.842 1.00 31.23 C ATOM 173 CE LYS A 13 -5.017 -0.739 -11.256 1.00 34.44 C ATOM 174 NZ LYS A 13 -5.912 -1.929 -11.306 1.00 3.11 N ATOM 0 H LYS A 13 -1.421 1.156 -8.336 1.00 42.10 H new ATOM 0 HA LYS A 13 -0.047 0.239 -10.784 1.00 41.41 H new ATOM 0 HB2 LYS A 13 -2.372 -0.078 -11.625 1.00 52.32 H new ATOM 0 HB3 LYS A 13 -2.005 -1.065 -10.224 1.00 52.32 H new ATOM 0 HG2 LYS A 13 -3.110 0.775 -8.809 1.00 4.02 H new ATOM 0 HG3 LYS A 13 -3.682 1.460 -10.317 1.00 4.02 H new ATOM 0 HD2 LYS A 13 -4.232 -1.380 -9.363 1.00 31.23 H new ATOM 0 HD3 LYS A 13 -5.361 -0.044 -9.254 1.00 31.23 H new ATOM 0 HE2 LYS A 13 -5.547 0.131 -11.645 1.00 34.44 H new ATOM 0 HE3 LYS A 13 -4.157 -0.904 -11.904 1.00 34.44 H new ATOM 0 HZ1 LYS A 13 -6.217 -2.093 -12.287 1.00 3.11 H new ATOM 0 HZ2 LYS A 13 -5.399 -2.764 -10.959 1.00 3.11 H new ATOM 0 HZ3 LYS A 13 -6.746 -1.762 -10.707 1.00 3.11 H new ATOM 188 N PHE A 14 -1.023 3.179 -10.146 1.00 73.23 N ATOM 189 CA PHE A 14 -1.138 4.547 -10.640 1.00 5.34 C ATOM 190 C PHE A 14 -0.323 5.507 -9.778 1.00 63.52 C ATOM 191 O PHE A 14 0.374 5.088 -8.854 1.00 0.31 O ATOM 192 CB PHE A 14 -2.605 4.982 -10.660 1.00 63.03 C ATOM 193 CG PHE A 14 -3.497 4.048 -11.428 1.00 40.05 C ATOM 194 CD1 PHE A 14 -3.190 3.692 -12.731 1.00 23.23 C ATOM 195 CD2 PHE A 14 -4.641 3.528 -10.846 1.00 71.04 C ATOM 196 CE1 PHE A 14 -4.010 2.834 -13.440 1.00 5.44 C ATOM 197 CE2 PHE A 14 -5.464 2.669 -11.550 1.00 30.33 C ATOM 198 CZ PHE A 14 -5.147 2.320 -12.848 1.00 13.44 C ATOM 0 H PHE A 14 -0.957 3.101 -9.131 1.00 73.23 H new ATOM 0 HA PHE A 14 -0.744 4.575 -11.656 1.00 5.34 H new ATOM 0 HB2 PHE A 14 -2.967 5.057 -9.635 1.00 63.03 H new ATOM 0 HB3 PHE A 14 -2.674 5.979 -11.096 1.00 63.03 H new ATOM 0 HD1 PHE A 14 -2.301 4.089 -13.198 1.00 23.23 H new ATOM 0 HD2 PHE A 14 -4.893 3.797 -9.831 1.00 71.04 H new ATOM 0 HE1 PHE A 14 -3.762 2.566 -14.456 1.00 5.44 H new ATOM 0 HE2 PHE A 14 -6.354 2.271 -11.085 1.00 30.33 H new ATOM 0 HZ PHE A 14 -5.787 1.647 -13.399 1.00 13.44 H new ATOM 208 N ASP A 15 -0.416 6.795 -10.089 1.00 0.12 N ATOM 209 CA ASP A 15 0.312 7.815 -9.343 1.00 54.45 C ATOM 210 C ASP A 15 -0.641 8.651 -8.494 1.00 44.54 C ATOM 211 O ASP A 15 -1.659 9.139 -8.984 1.00 73.34 O ATOM 212 CB ASP A 15 1.088 8.721 -10.301 1.00 2.54 C ATOM 213 CG ASP A 15 0.335 8.983 -11.590 1.00 34.45 C ATOM 214 OD1 ASP A 15 -0.336 10.033 -11.682 1.00 1.10 O ATOM 215 OD2 ASP A 15 0.414 8.138 -12.506 1.00 50.42 O ATOM 0 H ASP A 15 -0.988 7.158 -10.852 1.00 0.12 H new ATOM 0 HA ASP A 15 1.016 7.312 -8.680 1.00 54.45 H new ATOM 0 HB2 ASP A 15 1.299 9.670 -9.808 1.00 2.54 H new ATOM 0 HB3 ASP A 15 2.049 8.262 -10.532 1.00 2.54 H new ATOM 221 N TYR A 16 -0.304 8.810 -7.219 1.00 53.35 N ATOM 222 CA TYR A 16 -1.130 9.584 -6.301 1.00 73.10 C ATOM 223 C TYR A 16 -0.274 10.520 -5.453 1.00 62.33 C ATOM 224 O TYR A 16 0.878 10.218 -5.144 1.00 25.15 O ATOM 225 CB TYR A 16 -1.934 8.649 -5.395 1.00 54.04 C ATOM 226 CG TYR A 16 -2.414 9.308 -4.120 1.00 23.20 C ATOM 227 CD1 TYR A 16 -3.602 10.028 -4.092 1.00 63.22 C ATOM 228 CD2 TYR A 16 -1.681 9.208 -2.945 1.00 33.44 C ATOM 229 CE1 TYR A 16 -4.045 10.631 -2.931 1.00 10.03 C ATOM 230 CE2 TYR A 16 -2.116 9.806 -1.778 1.00 64.53 C ATOM 231 CZ TYR A 16 -3.299 10.517 -1.776 1.00 2.21 C ATOM 232 OH TYR A 16 -3.737 11.115 -0.617 1.00 11.53 O ATOM 0 H TYR A 16 0.536 8.413 -6.798 1.00 53.35 H new ATOM 0 HA TYR A 16 -1.818 10.188 -6.893 1.00 73.10 H new ATOM 0 HB2 TYR A 16 -2.796 8.274 -5.947 1.00 54.04 H new ATOM 0 HB3 TYR A 16 -1.319 7.786 -5.139 1.00 54.04 H new ATOM 0 HD1 TYR A 16 -4.189 10.118 -4.994 1.00 63.22 H new ATOM 0 HD2 TYR A 16 -0.755 8.653 -2.943 1.00 33.44 H new ATOM 0 HE1 TYR A 16 -4.970 11.188 -2.927 1.00 10.03 H new ATOM 0 HE2 TYR A 16 -1.534 9.718 -0.873 1.00 64.53 H new ATOM 0 HH TYR A 16 -4.303 10.489 -0.119 1.00 11.53 H new ATOM 242 N VAL A 17 -0.847 11.660 -5.081 1.00 34.01 N ATOM 243 CA VAL A 17 -0.139 12.642 -4.268 1.00 32.24 C ATOM 244 C VAL A 17 -0.788 12.791 -2.896 1.00 70.24 C ATOM 245 O VAL A 17 -1.941 13.206 -2.786 1.00 72.44 O ATOM 246 CB VAL A 17 -0.101 14.018 -4.957 1.00 52.44 C ATOM 247 CG1 VAL A 17 0.629 15.032 -4.087 1.00 22.04 C ATOM 248 CG2 VAL A 17 0.555 13.910 -6.326 1.00 32.20 C ATOM 0 H VAL A 17 -1.800 11.927 -5.330 1.00 34.01 H new ATOM 0 HA VAL A 17 0.881 12.276 -4.147 1.00 32.24 H new ATOM 0 HB VAL A 17 -1.125 14.364 -5.095 1.00 52.44 H new ATOM 0 HG11 VAL A 17 0.646 15.998 -4.591 1.00 22.04 H new ATOM 0 HG12 VAL A 17 0.114 15.130 -3.132 1.00 22.04 H new ATOM 0 HG13 VAL A 17 1.651 14.695 -3.915 1.00 22.04 H new ATOM 0 HG21 VAL A 17 0.573 14.892 -6.799 1.00 32.20 H new ATOM 0 HG22 VAL A 17 1.575 13.542 -6.213 1.00 32.20 H new ATOM 0 HG23 VAL A 17 -0.013 13.218 -6.948 1.00 32.20 H new ATOM 258 N ALA A 18 -0.039 12.449 -1.853 1.00 33.23 N ATOM 259 CA ALA A 18 -0.541 12.547 -0.488 1.00 62.53 C ATOM 260 C ALA A 18 -0.987 13.970 -0.167 1.00 24.23 C ATOM 261 O ALA A 18 -0.264 14.724 0.483 1.00 45.45 O ATOM 262 CB ALA A 18 0.523 12.090 0.499 1.00 34.13 C ATOM 0 H ALA A 18 0.917 12.102 -1.927 1.00 33.23 H new ATOM 0 HA ALA A 18 -1.409 11.894 -0.399 1.00 62.53 H new ATOM 0 HB1 ALA A 18 0.135 12.168 1.515 1.00 34.13 H new ATOM 0 HB2 ALA A 18 0.791 11.054 0.292 1.00 34.13 H new ATOM 0 HB3 ALA A 18 1.407 12.720 0.399 1.00 34.13 H new ATOM 268 N GLN A 19 -2.180 14.329 -0.629 1.00 35.12 N ATOM 269 CA GLN A 19 -2.721 15.662 -0.391 1.00 44.13 C ATOM 270 C GLN A 19 -2.433 16.121 1.034 1.00 3.14 C ATOM 271 O GLN A 19 -1.836 17.175 1.248 1.00 3.31 O ATOM 272 CB GLN A 19 -4.228 15.678 -0.651 1.00 33.32 C ATOM 273 CG GLN A 19 -4.630 16.513 -1.855 1.00 62.53 C ATOM 274 CD GLN A 19 -4.164 15.910 -3.165 1.00 45.43 C ATOM 275 OE1 GLN A 19 -4.909 15.189 -3.831 1.00 42.33 O ATOM 276 NE2 GLN A 19 -2.925 16.201 -3.544 1.00 61.05 N ATOM 0 H GLN A 19 -2.790 13.716 -1.170 1.00 35.12 H new ATOM 0 HA GLN A 19 -2.234 16.352 -1.080 1.00 44.13 H new ATOM 0 HB2 GLN A 19 -4.574 14.655 -0.798 1.00 33.32 H new ATOM 0 HB3 GLN A 19 -4.736 16.063 0.233 1.00 33.32 H new ATOM 0 HG2 GLN A 19 -5.715 16.618 -1.873 1.00 62.53 H new ATOM 0 HG3 GLN A 19 -4.214 17.515 -1.752 1.00 62.53 H new ATOM 0 HE21 GLN A 19 -2.342 16.802 -2.962 1.00 61.05 H new ATOM 0 HE22 GLN A 19 -2.557 15.823 -4.417 1.00 61.05 H new ATOM 285 N GLN A 20 -2.864 15.321 2.005 1.00 55.43 N ATOM 286 CA GLN A 20 -2.652 15.647 3.411 1.00 53.33 C ATOM 287 C GLN A 20 -1.258 15.227 3.863 1.00 32.24 C ATOM 288 O GLN A 20 -0.753 14.181 3.458 1.00 64.31 O ATOM 289 CB GLN A 20 -3.711 14.965 4.279 1.00 30.24 C ATOM 290 CG GLN A 20 -4.421 15.914 5.231 1.00 21.21 C ATOM 291 CD GLN A 20 -5.497 15.225 6.047 1.00 21.11 C ATOM 292 OE1 GLN A 20 -5.945 14.130 5.706 1.00 0.33 O ATOM 293 NE2 GLN A 20 -5.917 15.863 7.133 1.00 41.14 N ATOM 0 H GLN A 20 -3.361 14.445 1.844 1.00 55.43 H new ATOM 0 HA GLN A 20 -2.740 16.727 3.525 1.00 53.33 H new ATOM 0 HB2 GLN A 20 -4.450 14.493 3.632 1.00 30.24 H new ATOM 0 HB3 GLN A 20 -3.239 14.170 4.857 1.00 30.24 H new ATOM 0 HG2 GLN A 20 -3.690 16.361 5.905 1.00 21.21 H new ATOM 0 HG3 GLN A 20 -4.868 16.728 4.660 1.00 21.21 H new ATOM 0 HE21 GLN A 20 -5.518 16.769 7.378 1.00 41.14 H new ATOM 0 HE22 GLN A 20 -6.639 15.447 7.722 1.00 41.14 H new ATOM 302 N GLU A 21 -0.641 16.049 4.707 1.00 34.33 N ATOM 303 CA GLU A 21 0.695 15.761 5.214 1.00 20.14 C ATOM 304 C GLU A 21 0.731 14.407 5.917 1.00 21.20 C ATOM 305 O GLU A 21 1.790 13.795 6.054 1.00 63.32 O ATOM 306 CB GLU A 21 1.147 16.860 6.177 1.00 31.15 C ATOM 307 CG GLU A 21 0.349 16.903 7.469 1.00 13.15 C ATOM 308 CD GLU A 21 0.283 18.293 8.070 1.00 55.41 C ATOM 309 OE1 GLU A 21 1.343 18.947 8.166 1.00 55.32 O ATOM 310 OE2 GLU A 21 -0.826 18.728 8.443 1.00 2.13 O ATOM 0 H GLU A 21 -1.045 16.919 5.053 1.00 34.33 H new ATOM 0 HA GLU A 21 1.378 15.728 4.365 1.00 20.14 H new ATOM 0 HB2 GLU A 21 2.200 16.712 6.415 1.00 31.15 H new ATOM 0 HB3 GLU A 21 1.066 17.825 5.677 1.00 31.15 H new ATOM 0 HG2 GLU A 21 -0.663 16.546 7.278 1.00 13.15 H new ATOM 0 HG3 GLU A 21 0.797 16.220 8.191 1.00 13.15 H new ATOM 318 N GLN A 22 -0.434 13.946 6.360 1.00 72.51 N ATOM 319 CA GLN A 22 -0.535 12.665 7.050 1.00 20.42 C ATOM 320 C GLN A 22 -0.447 11.507 6.062 1.00 31.42 C ATOM 321 O GLN A 22 0.147 10.471 6.359 1.00 23.15 O ATOM 322 CB GLN A 22 -1.848 12.586 7.831 1.00 32.00 C ATOM 323 CG GLN A 22 -2.019 11.288 8.604 1.00 64.03 C ATOM 324 CD GLN A 22 -2.712 11.489 9.937 1.00 45.41 C ATOM 325 OE1 GLN A 22 -2.167 11.154 10.989 1.00 30.12 O ATOM 326 NE2 GLN A 22 -3.920 12.039 9.900 1.00 2.40 N ATOM 0 H GLN A 22 -1.320 14.440 6.254 1.00 72.51 H new ATOM 0 HA GLN A 22 0.300 12.588 7.747 1.00 20.42 H new ATOM 0 HB2 GLN A 22 -1.898 13.423 8.527 1.00 32.00 H new ATOM 0 HB3 GLN A 22 -2.681 12.698 7.137 1.00 32.00 H new ATOM 0 HG2 GLN A 22 -2.594 10.584 8.002 1.00 64.03 H new ATOM 0 HG3 GLN A 22 -1.041 10.838 8.772 1.00 64.03 H new ATOM 0 HE21 GLN A 22 -4.334 12.301 9.005 1.00 2.40 H new ATOM 0 HE22 GLN A 22 -4.434 12.199 10.766 1.00 2.40 H new ATOM 335 N GLU A 23 -1.043 11.690 4.887 1.00 1.54 N ATOM 336 CA GLU A 23 -1.032 10.658 3.858 1.00 41.14 C ATOM 337 C GLU A 23 0.372 10.475 3.286 1.00 63.22 C ATOM 338 O GLU A 23 1.240 11.332 3.455 1.00 65.22 O ATOM 339 CB GLU A 23 -2.008 11.016 2.735 1.00 71.30 C ATOM 340 CG GLU A 23 -3.456 11.088 3.189 1.00 23.32 C ATOM 341 CD GLU A 23 -4.336 11.846 2.215 1.00 71.54 C ATOM 342 OE1 GLU A 23 -3.789 12.627 1.407 1.00 71.21 O ATOM 343 OE2 GLU A 23 -5.570 11.662 2.260 1.00 32.51 O ATOM 0 H GLU A 23 -1.539 12.542 4.625 1.00 1.54 H new ATOM 0 HA GLU A 23 -1.345 9.720 4.317 1.00 41.14 H new ATOM 0 HB2 GLU A 23 -1.721 11.977 2.308 1.00 71.30 H new ATOM 0 HB3 GLU A 23 -1.921 10.276 1.940 1.00 71.30 H new ATOM 0 HG2 GLU A 23 -3.845 10.077 3.313 1.00 23.32 H new ATOM 0 HG3 GLU A 23 -3.503 11.570 4.166 1.00 23.32 H new ATOM 351 N LEU A 24 0.586 9.352 2.610 1.00 2.32 N ATOM 352 CA LEU A 24 1.884 9.054 2.014 1.00 43.41 C ATOM 353 C LEU A 24 1.828 9.184 0.495 1.00 3.22 C ATOM 354 O LEU A 24 0.801 8.907 -0.124 1.00 42.33 O ATOM 355 CB LEU A 24 2.334 7.644 2.400 1.00 25.45 C ATOM 356 CG LEU A 24 3.759 7.517 2.938 1.00 14.31 C ATOM 357 CD1 LEU A 24 4.138 6.054 3.110 1.00 34.21 C ATOM 358 CD2 LEU A 24 4.743 8.219 2.013 1.00 10.31 C ATOM 0 H LEU A 24 -0.122 8.633 2.461 1.00 2.32 H new ATOM 0 HA LEU A 24 2.606 9.776 2.396 1.00 43.41 H new ATOM 0 HB2 LEU A 24 1.647 7.259 3.154 1.00 25.45 H new ATOM 0 HB3 LEU A 24 2.239 7.002 1.524 1.00 25.45 H new ATOM 0 HG LEU A 24 3.801 7.999 3.915 1.00 14.31 H new ATOM 0 HD11 LEU A 24 5.156 5.985 3.494 1.00 34.21 H new ATOM 0 HD12 LEU A 24 3.452 5.581 3.813 1.00 34.21 H new ATOM 0 HD13 LEU A 24 4.078 5.547 2.147 1.00 34.21 H new ATOM 0 HD21 LEU A 24 5.752 8.118 2.412 1.00 10.31 H new ATOM 0 HD22 LEU A 24 4.697 7.767 1.022 1.00 10.31 H new ATOM 0 HD23 LEU A 24 4.485 9.276 1.942 1.00 10.31 H new ATOM 370 N ASP A 25 2.940 9.606 -0.099 1.00 73.31 N ATOM 371 CA ASP A 25 3.018 9.770 -1.545 1.00 42.32 C ATOM 372 C ASP A 25 3.376 8.451 -2.223 1.00 61.20 C ATOM 373 O ASP A 25 4.279 7.740 -1.782 1.00 52.34 O ATOM 374 CB ASP A 25 4.052 10.838 -1.904 1.00 53.34 C ATOM 375 CG ASP A 25 5.270 10.791 -1.001 1.00 65.02 C ATOM 376 OD1 ASP A 25 5.178 11.277 0.145 1.00 3.44 O ATOM 377 OD2 ASP A 25 6.314 10.266 -1.442 1.00 50.44 O ATOM 0 H ASP A 25 3.799 9.840 0.399 1.00 73.31 H new ATOM 0 HA ASP A 25 2.039 10.088 -1.903 1.00 42.32 H new ATOM 0 HB2 ASP A 25 4.365 10.703 -2.939 1.00 53.34 H new ATOM 0 HB3 ASP A 25 3.591 11.823 -1.836 1.00 53.34 H new ATOM 383 N ILE A 26 2.660 8.129 -3.295 1.00 63.24 N ATOM 384 CA ILE A 26 2.902 6.896 -4.033 1.00 20.15 C ATOM 385 C ILE A 26 3.328 7.187 -5.468 1.00 71.40 C ATOM 386 O ILE A 26 3.408 8.345 -5.880 1.00 12.31 O ATOM 387 CB ILE A 26 1.651 5.997 -4.054 1.00 75.12 C ATOM 388 CG1 ILE A 26 0.803 6.293 -5.292 1.00 44.54 C ATOM 389 CG2 ILE A 26 0.833 6.198 -2.786 1.00 54.11 C ATOM 390 CD1 ILE A 26 -0.516 5.554 -5.313 1.00 13.10 C ATOM 0 H ILE A 26 1.907 8.705 -3.672 1.00 63.24 H new ATOM 0 HA ILE A 26 3.707 6.373 -3.516 1.00 20.15 H new ATOM 0 HB ILE A 26 1.971 4.956 -4.097 1.00 75.12 H new ATOM 0 HG12 ILE A 26 0.610 7.365 -5.342 1.00 44.54 H new ATOM 0 HG13 ILE A 26 1.372 6.029 -6.183 1.00 44.54 H new ATOM 0 HG21 ILE A 26 -0.048 5.556 -2.815 1.00 54.11 H new ATOM 0 HG22 ILE A 26 1.440 5.942 -1.917 1.00 54.11 H new ATOM 0 HG23 ILE A 26 0.520 7.240 -2.716 1.00 54.11 H new ATOM 0 HD11 ILE A 26 -1.064 5.813 -6.219 1.00 13.10 H new ATOM 0 HD12 ILE A 26 -0.332 4.480 -5.294 1.00 13.10 H new ATOM 0 HD13 ILE A 26 -1.105 5.836 -4.440 1.00 13.10 H new ATOM 402 N LYS A 27 3.597 6.130 -6.226 1.00 13.42 N ATOM 403 CA LYS A 27 4.012 6.271 -7.616 1.00 64.21 C ATOM 404 C LYS A 27 3.607 5.047 -8.432 1.00 72.50 C ATOM 405 O LYS A 27 3.657 3.918 -7.943 1.00 53.14 O ATOM 406 CB LYS A 27 5.526 6.474 -7.700 1.00 64.34 C ATOM 407 CG LYS A 27 6.017 6.819 -9.097 1.00 34.04 C ATOM 408 CD LYS A 27 5.750 8.275 -9.438 1.00 24.22 C ATOM 409 CE LYS A 27 5.146 8.420 -10.826 1.00 23.30 C ATOM 410 NZ LYS A 27 6.138 8.125 -11.897 1.00 1.02 N ATOM 0 H LYS A 27 3.535 5.165 -5.901 1.00 13.42 H new ATOM 0 HA LYS A 27 3.511 7.145 -8.031 1.00 64.21 H new ATOM 0 HB2 LYS A 27 5.816 7.271 -7.015 1.00 64.34 H new ATOM 0 HB3 LYS A 27 6.025 5.566 -7.362 1.00 64.34 H new ATOM 0 HG2 LYS A 27 7.086 6.618 -9.168 1.00 34.04 H new ATOM 0 HG3 LYS A 27 5.523 6.177 -9.826 1.00 34.04 H new ATOM 0 HD2 LYS A 27 5.074 8.705 -8.699 1.00 24.22 H new ATOM 0 HD3 LYS A 27 6.681 8.839 -9.384 1.00 24.22 H new ATOM 0 HE2 LYS A 27 4.295 7.746 -10.924 1.00 23.30 H new ATOM 0 HE3 LYS A 27 4.766 9.434 -10.952 1.00 23.30 H new ATOM 0 HZ1 LYS A 27 5.687 8.235 -12.828 1.00 1.02 H new ATOM 0 HZ2 LYS A 27 6.938 8.784 -11.820 1.00 1.02 H new ATOM 0 HZ3 LYS A 27 6.482 7.149 -11.792 1.00 1.02 H new ATOM 424 N LYS A 28 3.207 5.277 -9.678 1.00 74.43 N ATOM 425 CA LYS A 28 2.795 4.194 -10.562 1.00 63.23 C ATOM 426 C LYS A 28 3.887 3.134 -10.668 1.00 32.45 C ATOM 427 O LYS A 28 5.021 3.432 -11.042 1.00 72.41 O ATOM 428 CB LYS A 28 2.464 4.741 -11.953 1.00 41.40 C ATOM 429 CG LYS A 28 2.253 3.659 -12.998 1.00 55.53 C ATOM 430 CD LYS A 28 1.629 4.221 -14.264 1.00 71.22 C ATOM 431 CE LYS A 28 2.629 5.042 -15.062 1.00 24.33 C ATOM 432 NZ LYS A 28 2.199 6.461 -15.199 1.00 41.32 N ATOM 0 H LYS A 28 3.160 6.205 -10.098 1.00 74.43 H new ATOM 0 HA LYS A 28 1.903 3.732 -10.139 1.00 63.23 H new ATOM 0 HB2 LYS A 28 1.564 5.353 -11.889 1.00 41.40 H new ATOM 0 HB3 LYS A 28 3.272 5.396 -12.278 1.00 41.40 H new ATOM 0 HG2 LYS A 28 3.208 3.193 -13.238 1.00 55.53 H new ATOM 0 HG3 LYS A 28 1.611 2.878 -12.590 1.00 55.53 H new ATOM 0 HD2 LYS A 28 1.254 3.403 -14.880 1.00 71.22 H new ATOM 0 HD3 LYS A 28 0.772 4.842 -14.004 1.00 71.22 H new ATOM 0 HE2 LYS A 28 3.603 5.003 -14.573 1.00 24.33 H new ATOM 0 HE3 LYS A 28 2.752 4.603 -16.052 1.00 24.33 H new ATOM 0 HZ1 LYS A 28 2.908 6.987 -15.749 1.00 41.32 H new ATOM 0 HZ2 LYS A 28 1.282 6.500 -15.688 1.00 41.32 H new ATOM 0 HZ3 LYS A 28 2.107 6.888 -14.255 1.00 41.32 H new ATOM 446 N ASN A 29 3.536 1.895 -10.338 1.00 13.34 N ATOM 447 CA ASN A 29 4.486 0.791 -10.396 1.00 3.44 C ATOM 448 C ASN A 29 5.462 0.849 -9.225 1.00 13.21 C ATOM 449 O ASN A 29 6.652 0.576 -9.381 1.00 70.43 O ATOM 450 CB ASN A 29 5.258 0.823 -11.718 1.00 32.42 C ATOM 451 CG ASN A 29 5.267 -0.524 -12.415 1.00 61.34 C ATOM 452 OD1 ASN A 29 5.859 -1.485 -11.924 1.00 40.22 O ATOM 453 ND2 ASN A 29 4.608 -0.599 -13.566 1.00 54.34 N ATOM 0 H ASN A 29 2.601 1.631 -10.028 1.00 13.34 H new ATOM 0 HA ASN A 29 3.924 -0.141 -10.332 1.00 3.44 H new ATOM 0 HB2 ASN A 29 4.812 1.567 -12.378 1.00 32.42 H new ATOM 0 HB3 ASN A 29 6.284 1.138 -11.529 1.00 32.42 H new ATOM 0 HD21 ASN A 29 4.579 -1.479 -14.080 1.00 54.34 H new ATOM 0 HD22 ASN A 29 4.131 0.224 -13.935 1.00 54.34 H new ATOM 460 N GLU A 30 4.948 1.205 -8.052 1.00 35.01 N ATOM 461 CA GLU A 30 5.774 1.299 -6.854 1.00 72.10 C ATOM 462 C GLU A 30 5.253 0.372 -5.759 1.00 74.43 C ATOM 463 O GLU A 30 4.093 0.462 -5.356 1.00 60.00 O ATOM 464 CB GLU A 30 5.808 2.741 -6.342 1.00 45.13 C ATOM 465 CG GLU A 30 7.114 3.115 -5.661 1.00 62.44 C ATOM 466 CD GLU A 30 7.008 4.399 -4.861 1.00 32.21 C ATOM 467 OE1 GLU A 30 6.021 4.550 -4.111 1.00 31.24 O ATOM 468 OE2 GLU A 30 7.911 5.252 -4.984 1.00 1.11 O ATOM 0 H GLU A 30 3.965 1.433 -7.906 1.00 35.01 H new ATOM 0 HA GLU A 30 6.786 0.990 -7.117 1.00 72.10 H new ATOM 0 HB2 GLU A 30 5.637 3.419 -7.178 1.00 45.13 H new ATOM 0 HB3 GLU A 30 4.987 2.888 -5.640 1.00 45.13 H new ATOM 0 HG2 GLU A 30 7.420 2.304 -5.000 1.00 62.44 H new ATOM 0 HG3 GLU A 30 7.894 3.224 -6.414 1.00 62.44 H new ATOM 476 N ARG A 31 6.118 -0.517 -5.284 1.00 14.42 N ATOM 477 CA ARG A 31 5.746 -1.462 -4.238 1.00 73.30 C ATOM 478 C ARG A 31 5.890 -0.829 -2.856 1.00 63.13 C ATOM 479 O ARG A 31 6.942 -0.285 -2.519 1.00 34.20 O ATOM 480 CB ARG A 31 6.610 -2.721 -4.327 1.00 52.51 C ATOM 481 CG ARG A 31 6.550 -3.407 -5.682 1.00 51.23 C ATOM 482 CD ARG A 31 5.459 -4.466 -5.722 1.00 50.52 C ATOM 483 NE ARG A 31 5.977 -5.796 -5.416 1.00 33.44 N ATOM 484 CZ ARG A 31 6.684 -6.525 -6.271 1.00 71.13 C ATOM 485 NH1 ARG A 31 6.958 -6.055 -7.480 1.00 73.13 N ATOM 486 NH2 ARG A 31 7.121 -7.727 -5.918 1.00 10.11 N ATOM 0 H ARG A 31 7.082 -0.603 -5.607 1.00 14.42 H new ATOM 0 HA ARG A 31 4.701 -1.736 -4.386 1.00 73.30 H new ATOM 0 HB2 ARG A 31 7.645 -2.457 -4.108 1.00 52.51 H new ATOM 0 HB3 ARG A 31 6.291 -3.425 -3.558 1.00 52.51 H new ATOM 0 HG2 ARG A 31 6.367 -2.665 -6.459 1.00 51.23 H new ATOM 0 HG3 ARG A 31 7.514 -3.867 -5.901 1.00 51.23 H new ATOM 0 HD2 ARG A 31 4.677 -4.208 -5.008 1.00 50.52 H new ATOM 0 HD3 ARG A 31 4.998 -4.475 -6.710 1.00 50.52 H new ATOM 0 HE ARG A 31 5.785 -6.187 -4.494 1.00 33.44 H new ATOM 0 HH11 ARG A 31 6.625 -5.131 -7.755 1.00 73.13 H new ATOM 0 HH12 ARG A 31 7.501 -6.617 -8.135 1.00 73.13 H new ATOM 0 HH21 ARG A 31 6.914 -8.092 -4.988 1.00 10.11 H new ATOM 0 HH22 ARG A 31 7.664 -8.286 -6.576 1.00 10.11 H new ATOM 500 N LEU A 32 4.827 -0.903 -2.063 1.00 23.35 N ATOM 501 CA LEU A 32 4.835 -0.338 -0.719 1.00 42.03 C ATOM 502 C LEU A 32 4.548 -1.412 0.325 1.00 13.03 C ATOM 503 O LEU A 32 4.127 -2.519 -0.009 1.00 13.15 O ATOM 504 CB LEU A 32 3.800 0.784 -0.611 1.00 14.21 C ATOM 505 CG LEU A 32 4.130 2.076 -1.357 1.00 44.34 C ATOM 506 CD1 LEU A 32 5.353 2.747 -0.750 1.00 33.11 C ATOM 507 CD2 LEU A 32 4.354 1.795 -2.836 1.00 43.13 C ATOM 0 H LEU A 32 3.949 -1.349 -2.328 1.00 23.35 H new ATOM 0 HA LEU A 32 5.827 0.071 -0.529 1.00 42.03 H new ATOM 0 HB2 LEU A 32 2.846 0.408 -0.981 1.00 14.21 H new ATOM 0 HB3 LEU A 32 3.661 1.022 0.443 1.00 14.21 H new ATOM 0 HG LEU A 32 3.283 2.755 -1.260 1.00 44.34 H new ATOM 0 HD11 LEU A 32 5.572 3.665 -1.295 1.00 33.11 H new ATOM 0 HD12 LEU A 32 5.157 2.984 0.296 1.00 33.11 H new ATOM 0 HD13 LEU A 32 6.208 2.074 -0.815 1.00 33.11 H new ATOM 0 HD21 LEU A 32 4.588 2.726 -3.352 1.00 43.13 H new ATOM 0 HD22 LEU A 32 5.183 1.097 -2.952 1.00 43.13 H new ATOM 0 HD23 LEU A 32 3.451 1.360 -3.264 1.00 43.13 H new ATOM 519 N TRP A 33 4.777 -1.076 1.590 1.00 60.11 N ATOM 520 CA TRP A 33 4.542 -2.012 2.683 1.00 32.33 C ATOM 521 C TRP A 33 3.256 -1.667 3.427 1.00 21.14 C ATOM 522 O TRP A 33 3.165 -0.629 4.083 1.00 33.14 O ATOM 523 CB TRP A 33 5.724 -2.002 3.654 1.00 10.30 C ATOM 524 CG TRP A 33 7.016 -2.420 3.019 1.00 30.22 C ATOM 525 CD1 TRP A 33 7.495 -3.694 2.895 1.00 72.45 C ATOM 526 CD2 TRP A 33 7.995 -1.562 2.424 1.00 32.03 C ATOM 527 NE1 TRP A 33 8.713 -3.678 2.259 1.00 73.53 N ATOM 528 CE2 TRP A 33 9.041 -2.383 1.959 1.00 52.45 C ATOM 529 CE3 TRP A 33 8.090 -0.180 2.238 1.00 44.12 C ATOM 530 CZ2 TRP A 33 10.166 -1.865 1.321 1.00 65.21 C ATOM 531 CZ3 TRP A 33 9.207 0.332 1.604 1.00 30.21 C ATOM 532 CH2 TRP A 33 10.231 -0.509 1.152 1.00 45.14 C ATOM 0 H TRP A 33 5.125 -0.163 1.883 1.00 60.11 H new ATOM 0 HA TRP A 33 4.438 -3.010 2.257 1.00 32.33 H new ATOM 0 HB2 TRP A 33 5.838 -1.000 4.067 1.00 10.30 H new ATOM 0 HB3 TRP A 33 5.505 -2.668 4.489 1.00 10.30 H new ATOM 0 HD1 TRP A 33 6.991 -4.582 3.245 1.00 72.45 H new ATOM 0 HE1 TRP A 33 9.281 -4.498 2.045 1.00 73.53 H new ATOM 0 HE3 TRP A 33 7.305 0.476 2.583 1.00 44.12 H new ATOM 0 HZ2 TRP A 33 10.958 -2.511 0.972 1.00 65.21 H new ATOM 0 HZ3 TRP A 33 9.291 1.398 1.455 1.00 30.21 H new ATOM 0 HH2 TRP A 33 11.090 -0.078 0.660 1.00 45.14 H new ATOM 543 N LEU A 34 2.263 -2.544 3.321 1.00 73.25 N ATOM 544 CA LEU A 34 0.981 -2.332 3.984 1.00 41.41 C ATOM 545 C LEU A 34 1.098 -2.578 5.485 1.00 72.31 C ATOM 546 O LEU A 34 1.533 -3.646 5.918 1.00 21.41 O ATOM 547 CB LEU A 34 -0.083 -3.253 3.385 1.00 24.54 C ATOM 548 CG LEU A 34 -1.524 -2.987 3.822 1.00 62.22 C ATOM 549 CD1 LEU A 34 -2.032 -1.686 3.221 1.00 72.44 C ATOM 550 CD2 LEU A 34 -2.425 -4.147 3.425 1.00 24.51 C ATOM 0 H LEU A 34 2.321 -3.408 2.782 1.00 73.25 H new ATOM 0 HA LEU A 34 0.684 -1.295 3.827 1.00 41.41 H new ATOM 0 HB2 LEU A 34 -0.033 -3.174 2.299 1.00 24.54 H new ATOM 0 HB3 LEU A 34 0.169 -4.282 3.642 1.00 24.54 H new ATOM 0 HG LEU A 34 -1.543 -2.894 4.908 1.00 62.22 H new ATOM 0 HD11 LEU A 34 -3.059 -1.513 3.543 1.00 72.44 H new ATOM 0 HD12 LEU A 34 -1.403 -0.861 3.555 1.00 72.44 H new ATOM 0 HD13 LEU A 34 -1.999 -1.750 2.133 1.00 72.44 H new ATOM 0 HD21 LEU A 34 -3.446 -3.940 3.744 1.00 24.51 H new ATOM 0 HD22 LEU A 34 -2.401 -4.272 2.342 1.00 24.51 H new ATOM 0 HD23 LEU A 34 -2.074 -5.061 3.904 1.00 24.51 H new ATOM 562 N LEU A 35 0.704 -1.585 6.274 1.00 73.34 N ATOM 563 CA LEU A 35 0.761 -1.694 7.727 1.00 1.01 C ATOM 564 C LEU A 35 -0.626 -1.947 8.310 1.00 3.04 C ATOM 565 O LEU A 35 -0.873 -2.987 8.921 1.00 41.32 O ATOM 566 CB LEU A 35 1.355 -0.420 8.331 1.00 72.13 C ATOM 567 CG LEU A 35 2.808 -0.118 7.965 1.00 63.14 C ATOM 568 CD1 LEU A 35 3.221 1.245 8.497 1.00 75.24 C ATOM 569 CD2 LEU A 35 3.731 -1.204 8.500 1.00 72.55 C ATOM 0 H LEU A 35 0.342 -0.695 5.932 1.00 73.34 H new ATOM 0 HA LEU A 35 1.400 -2.541 7.978 1.00 1.01 H new ATOM 0 HB2 LEU A 35 0.740 0.425 8.022 1.00 72.13 H new ATOM 0 HB3 LEU A 35 1.281 -0.488 9.416 1.00 72.13 H new ATOM 0 HG LEU A 35 2.892 -0.101 6.878 1.00 63.14 H new ATOM 0 HD11 LEU A 35 4.258 1.442 8.227 1.00 75.24 H new ATOM 0 HD12 LEU A 35 2.581 2.014 8.064 1.00 75.24 H new ATOM 0 HD13 LEU A 35 3.120 1.258 9.582 1.00 75.24 H new ATOM 0 HD21 LEU A 35 4.761 -0.972 8.230 1.00 72.55 H new ATOM 0 HD22 LEU A 35 3.643 -1.254 9.585 1.00 72.55 H new ATOM 0 HD23 LEU A 35 3.451 -2.165 8.069 1.00 72.55 H new ATOM 581 N ASP A 36 -1.528 -0.991 8.114 1.00 12.34 N ATOM 582 CA ASP A 36 -2.892 -1.113 8.618 1.00 41.35 C ATOM 583 C ASP A 36 -3.904 -0.957 7.487 1.00 53.55 C ATOM 584 O ASP A 36 -4.062 0.130 6.928 1.00 4.00 O ATOM 585 CB ASP A 36 -3.153 -0.065 9.701 1.00 14.53 C ATOM 586 CG ASP A 36 -3.545 -0.689 11.026 1.00 31.13 C ATOM 587 OD1 ASP A 36 -4.662 -1.244 11.113 1.00 71.02 O ATOM 588 OD2 ASP A 36 -2.737 -0.624 11.975 1.00 0.00 O ATOM 0 H ASP A 36 -1.340 -0.124 7.610 1.00 12.34 H new ATOM 0 HA ASP A 36 -3.007 -2.107 9.050 1.00 41.35 H new ATOM 0 HB2 ASP A 36 -2.258 0.542 9.839 1.00 14.53 H new ATOM 0 HB3 ASP A 36 -3.945 0.606 9.370 1.00 14.53 H new ATOM 594 N ASP A 37 -4.585 -2.047 7.154 1.00 14.15 N ATOM 595 CA ASP A 37 -5.582 -2.031 6.090 1.00 11.21 C ATOM 596 C ASP A 37 -6.964 -2.375 6.635 1.00 33.14 C ATOM 597 O ASP A 37 -7.768 -3.015 5.958 1.00 23.31 O ATOM 598 CB ASP A 37 -5.196 -3.017 4.986 1.00 41.33 C ATOM 599 CG ASP A 37 -4.853 -4.390 5.529 1.00 13.20 C ATOM 600 OD1 ASP A 37 -4.996 -5.378 4.778 1.00 52.14 O ATOM 601 OD2 ASP A 37 -4.441 -4.477 6.705 1.00 42.35 O ATOM 0 H ASP A 37 -4.465 -2.954 7.606 1.00 14.15 H new ATOM 0 HA ASP A 37 -5.616 -1.025 5.673 1.00 11.21 H new ATOM 0 HB2 ASP A 37 -6.020 -3.105 4.278 1.00 41.33 H new ATOM 0 HB3 ASP A 37 -4.342 -2.624 4.434 1.00 41.33 H new ATOM 607 N SER A 38 -7.233 -1.946 7.865 1.00 24.14 N ATOM 608 CA SER A 38 -8.516 -2.214 8.503 1.00 62.21 C ATOM 609 C SER A 38 -9.459 -1.024 8.349 1.00 5.40 C ATOM 610 O SER A 38 -10.636 -1.186 8.030 1.00 25.31 O ATOM 611 CB SER A 38 -8.316 -2.531 9.987 1.00 64.23 C ATOM 612 OG SER A 38 -8.917 -3.768 10.330 1.00 51.22 O ATOM 0 H SER A 38 -6.580 -1.412 8.438 1.00 24.14 H new ATOM 0 HA SER A 38 -8.964 -3.077 8.011 1.00 62.21 H new ATOM 0 HB2 SER A 38 -7.251 -2.565 10.214 1.00 64.23 H new ATOM 0 HB3 SER A 38 -8.746 -1.734 10.594 1.00 64.23 H new ATOM 0 HG SER A 38 -8.774 -3.948 11.283 1.00 51.22 H new ATOM 618 N LYS A 39 -8.930 0.174 8.576 1.00 33.01 N ATOM 619 CA LYS A 39 -9.721 1.394 8.462 1.00 21.23 C ATOM 620 C LYS A 39 -9.948 1.759 6.998 1.00 72.13 C ATOM 621 O LYS A 39 -9.206 1.324 6.118 1.00 60.54 O ATOM 622 CB LYS A 39 -9.023 2.548 9.184 1.00 12.11 C ATOM 623 CG LYS A 39 -9.169 2.496 10.696 1.00 71.51 C ATOM 624 CD LYS A 39 -8.397 1.330 11.291 1.00 45.04 C ATOM 625 CE LYS A 39 -8.591 1.245 12.797 1.00 54.41 C ATOM 626 NZ LYS A 39 -8.311 -0.123 13.315 1.00 34.34 N ATOM 0 H LYS A 39 -7.957 0.326 8.840 1.00 33.01 H new ATOM 0 HA LYS A 39 -10.690 1.215 8.929 1.00 21.23 H new ATOM 0 HB2 LYS A 39 -7.963 2.537 8.929 1.00 12.11 H new ATOM 0 HB3 LYS A 39 -9.429 3.492 8.820 1.00 12.11 H new ATOM 0 HG2 LYS A 39 -8.811 3.430 11.129 1.00 71.51 H new ATOM 0 HG3 LYS A 39 -10.223 2.407 10.958 1.00 71.51 H new ATOM 0 HD2 LYS A 39 -8.726 0.400 10.827 1.00 45.04 H new ATOM 0 HD3 LYS A 39 -7.336 1.441 11.065 1.00 45.04 H new ATOM 0 HE2 LYS A 39 -7.933 1.962 13.289 1.00 54.41 H new ATOM 0 HE3 LYS A 39 -9.614 1.526 13.048 1.00 54.41 H new ATOM 0 HZ1 LYS A 39 -8.454 -0.140 14.345 1.00 34.34 H new ATOM 0 HZ2 LYS A 39 -8.956 -0.804 12.864 1.00 34.34 H new ATOM 0 HZ3 LYS A 39 -7.327 -0.382 13.098 1.00 34.34 H new ATOM 640 N SER A 40 -10.977 2.562 6.747 1.00 63.23 N ATOM 641 CA SER A 40 -11.303 2.984 5.389 1.00 71.14 C ATOM 642 C SER A 40 -10.036 3.175 4.561 1.00 62.34 C ATOM 643 O SER A 40 -9.837 2.505 3.547 1.00 20.12 O ATOM 644 CB SER A 40 -12.108 4.285 5.417 1.00 45.02 C ATOM 645 OG SER A 40 -13.475 4.033 5.693 1.00 14.11 O ATOM 0 H SER A 40 -11.599 2.933 7.465 1.00 63.23 H new ATOM 0 HA SER A 40 -11.905 2.202 4.926 1.00 71.14 H new ATOM 0 HB2 SER A 40 -11.698 4.954 6.174 1.00 45.02 H new ATOM 0 HB3 SER A 40 -12.015 4.794 4.458 1.00 45.02 H new ATOM 0 HG SER A 40 -13.967 4.880 5.707 1.00 14.11 H new ATOM 651 N TRP A 41 -9.182 4.093 4.999 1.00 71.32 N ATOM 652 CA TRP A 41 -7.934 4.372 4.299 1.00 62.43 C ATOM 653 C TRP A 41 -6.878 3.322 4.627 1.00 33.11 C ATOM 654 O TRP A 41 -6.649 3.004 5.794 1.00 13.22 O ATOM 655 CB TRP A 41 -7.418 5.764 4.668 1.00 24.51 C ATOM 656 CG TRP A 41 -8.209 6.875 4.045 1.00 13.04 C ATOM 657 CD1 TRP A 41 -9.501 7.218 4.326 1.00 53.00 C ATOM 658 CD2 TRP A 41 -7.760 7.785 3.036 1.00 52.42 C ATOM 659 NE1 TRP A 41 -9.882 8.288 3.552 1.00 4.11 N ATOM 660 CE2 TRP A 41 -8.831 8.654 2.753 1.00 70.34 C ATOM 661 CE3 TRP A 41 -6.557 7.952 2.346 1.00 61.34 C ATOM 662 CZ2 TRP A 41 -8.734 9.673 1.808 1.00 42.50 C ATOM 663 CZ3 TRP A 41 -6.462 8.963 1.408 1.00 10.22 C ATOM 664 CH2 TRP A 41 -7.544 9.813 1.147 1.00 44.23 C ATOM 0 H TRP A 41 -9.331 4.657 5.836 1.00 71.32 H new ATOM 0 HA TRP A 41 -8.133 4.338 3.228 1.00 62.43 H new ATOM 0 HB2 TRP A 41 -7.439 5.876 5.752 1.00 24.51 H new ATOM 0 HB3 TRP A 41 -6.376 5.851 4.359 1.00 24.51 H new ATOM 0 HD1 TRP A 41 -10.130 6.722 5.050 1.00 53.00 H new ATOM 0 HE1 TRP A 41 -10.798 8.736 3.570 1.00 4.11 H new ATOM 0 HE3 TRP A 41 -5.716 7.303 2.542 1.00 61.34 H new ATOM 0 HZ2 TRP A 41 -9.568 10.329 1.604 1.00 42.50 H new ATOM 0 HZ3 TRP A 41 -5.537 9.100 0.867 1.00 10.22 H new ATOM 0 HH2 TRP A 41 -7.437 10.595 0.409 1.00 44.23 H new ATOM 675 N TRP A 42 -6.240 2.788 3.593 1.00 0.34 N ATOM 676 CA TRP A 42 -5.208 1.773 3.774 1.00 43.34 C ATOM 677 C TRP A 42 -3.865 2.415 4.107 1.00 22.12 C ATOM 678 O TRP A 42 -3.258 3.078 3.267 1.00 62.23 O ATOM 679 CB TRP A 42 -5.078 0.918 2.512 1.00 30.14 C ATOM 680 CG TRP A 42 -6.027 -0.241 2.480 1.00 22.33 C ATOM 681 CD1 TRP A 42 -7.196 -0.363 3.176 1.00 72.43 C ATOM 682 CD2 TRP A 42 -5.887 -1.443 1.715 1.00 32.23 C ATOM 683 NE1 TRP A 42 -7.791 -1.568 2.889 1.00 14.44 N ATOM 684 CE2 TRP A 42 -7.008 -2.249 1.995 1.00 32.40 C ATOM 685 CE3 TRP A 42 -4.925 -1.917 0.819 1.00 42.25 C ATOM 686 CZ2 TRP A 42 -7.190 -3.500 1.411 1.00 35.34 C ATOM 687 CZ3 TRP A 42 -5.107 -3.159 0.241 1.00 15.11 C ATOM 688 CH2 TRP A 42 -6.232 -3.938 0.538 1.00 20.24 C ATOM 0 H TRP A 42 -6.418 3.040 2.621 1.00 0.34 H new ATOM 0 HA TRP A 42 -5.503 1.136 4.608 1.00 43.34 H new ATOM 0 HB2 TRP A 42 -5.252 1.545 1.637 1.00 30.14 H new ATOM 0 HB3 TRP A 42 -4.057 0.544 2.438 1.00 30.14 H new ATOM 0 HD1 TRP A 42 -7.594 0.379 3.853 1.00 72.43 H new ATOM 0 HE1 TRP A 42 -8.673 -1.901 3.279 1.00 14.44 H new ATOM 0 HE3 TRP A 42 -4.055 -1.323 0.582 1.00 42.25 H new ATOM 0 HZ2 TRP A 42 -8.056 -4.103 1.639 1.00 35.34 H new ATOM 0 HZ3 TRP A 42 -4.369 -3.535 -0.452 1.00 15.11 H new ATOM 0 HH2 TRP A 42 -6.346 -4.904 0.069 1.00 20.24 H new ATOM 699 N ARG A 43 -3.408 2.213 5.339 1.00 21.21 N ATOM 700 CA ARG A 43 -2.138 2.773 5.783 1.00 54.51 C ATOM 701 C ARG A 43 -0.968 1.922 5.296 1.00 55.25 C ATOM 702 O ARG A 43 -0.898 0.727 5.577 1.00 12.01 O ATOM 703 CB ARG A 43 -2.107 2.877 7.309 1.00 31.55 C ATOM 704 CG ARG A 43 -0.770 3.343 7.861 1.00 31.22 C ATOM 705 CD ARG A 43 -0.629 3.006 9.338 1.00 44.11 C ATOM 706 NE ARG A 43 0.623 3.509 9.897 1.00 2.03 N ATOM 707 CZ ARG A 43 0.864 4.796 10.119 1.00 52.02 C ATOM 708 NH1 ARG A 43 -0.056 5.706 9.831 1.00 0.14 N ATOM 709 NH2 ARG A 43 2.028 5.175 10.630 1.00 42.42 N ATOM 0 H ARG A 43 -3.898 1.666 6.047 1.00 21.21 H new ATOM 0 HA ARG A 43 -2.041 3.771 5.356 1.00 54.51 H new ATOM 0 HB2 ARG A 43 -2.885 3.568 7.633 1.00 31.55 H new ATOM 0 HB3 ARG A 43 -2.347 1.903 7.736 1.00 31.55 H new ATOM 0 HG2 ARG A 43 0.039 2.875 7.301 1.00 31.22 H new ATOM 0 HG3 ARG A 43 -0.673 4.420 7.721 1.00 31.22 H new ATOM 0 HD2 ARG A 43 -1.468 3.431 9.888 1.00 44.11 H new ATOM 0 HD3 ARG A 43 -0.676 1.925 9.469 1.00 44.11 H new ATOM 0 HE ARG A 43 1.352 2.835 10.130 1.00 2.03 H new ATOM 0 HH11 ARG A 43 -0.952 5.418 9.438 1.00 0.14 H new ATOM 0 HH12 ARG A 43 0.132 6.694 10.003 1.00 0.14 H new ATOM 0 HH21 ARG A 43 2.738 4.478 10.853 1.00 42.42 H new ATOM 0 HH22 ARG A 43 2.213 6.164 10.800 1.00 42.42 H new ATOM 723 N VAL A 44 -0.052 2.549 4.564 1.00 62.23 N ATOM 724 CA VAL A 44 1.114 1.850 4.038 1.00 73.35 C ATOM 725 C VAL A 44 2.396 2.624 4.329 1.00 21.11 C ATOM 726 O VAL A 44 2.353 3.761 4.798 1.00 41.31 O ATOM 727 CB VAL A 44 0.997 1.627 2.518 1.00 35.31 C ATOM 728 CG1 VAL A 44 -0.314 0.932 2.180 1.00 52.33 C ATOM 729 CG2 VAL A 44 1.117 2.949 1.775 1.00 11.12 C ATOM 0 H VAL A 44 -0.095 3.539 4.322 1.00 62.23 H new ATOM 0 HA VAL A 44 1.155 0.882 4.538 1.00 73.35 H new ATOM 0 HB VAL A 44 1.815 0.982 2.198 1.00 35.31 H new ATOM 0 HG11 VAL A 44 -0.379 0.783 1.102 1.00 52.33 H new ATOM 0 HG12 VAL A 44 -0.354 -0.034 2.683 1.00 52.33 H new ATOM 0 HG13 VAL A 44 -1.149 1.549 2.512 1.00 52.33 H new ATOM 0 HG21 VAL A 44 1.032 2.773 0.703 1.00 11.12 H new ATOM 0 HG22 VAL A 44 0.321 3.621 2.096 1.00 11.12 H new ATOM 0 HG23 VAL A 44 2.084 3.402 1.993 1.00 11.12 H new ATOM 739 N ARG A 45 3.535 1.998 4.048 1.00 60.54 N ATOM 740 CA ARG A 45 4.829 2.628 4.280 1.00 32.33 C ATOM 741 C ARG A 45 5.586 2.814 2.969 1.00 10.44 C ATOM 742 O ARG A 45 5.285 2.164 1.969 1.00 33.23 O ATOM 743 CB ARG A 45 5.662 1.785 5.248 1.00 75.44 C ATOM 744 CG ARG A 45 6.639 2.601 6.079 1.00 54.01 C ATOM 745 CD ARG A 45 7.582 1.707 6.869 1.00 32.43 C ATOM 746 NE ARG A 45 8.819 1.438 6.143 1.00 53.04 N ATOM 747 CZ ARG A 45 9.867 0.820 6.678 1.00 71.54 C ATOM 748 NH1 ARG A 45 9.824 0.408 7.937 1.00 21.11 N ATOM 749 NH2 ARG A 45 10.958 0.613 5.953 1.00 52.43 N ATOM 0 H ARG A 45 3.587 1.056 3.660 1.00 60.54 H new ATOM 0 HA ARG A 45 4.655 3.610 4.720 1.00 32.33 H new ATOM 0 HB2 ARG A 45 4.991 1.246 5.917 1.00 75.44 H new ATOM 0 HB3 ARG A 45 6.216 1.037 4.681 1.00 75.44 H new ATOM 0 HG2 ARG A 45 7.217 3.254 5.425 1.00 54.01 H new ATOM 0 HG3 ARG A 45 6.087 3.244 6.764 1.00 54.01 H new ATOM 0 HD2 ARG A 45 7.817 2.181 7.822 1.00 32.43 H new ATOM 0 HD3 ARG A 45 7.083 0.765 7.096 1.00 32.43 H new ATOM 0 HE ARG A 45 8.883 1.741 5.171 1.00 53.04 H new ATOM 0 HH11 ARG A 45 8.986 0.565 8.497 1.00 21.11 H new ATOM 0 HH12 ARG A 45 10.629 -0.066 8.346 1.00 21.11 H new ATOM 0 HH21 ARG A 45 10.994 0.928 4.984 1.00 52.43 H new ATOM 0 HH22 ARG A 45 11.762 0.139 6.365 1.00 52.43 H new ATOM 763 N ASN A 46 6.570 3.707 2.982 1.00 21.21 N ATOM 764 CA ASN A 46 7.370 3.980 1.793 1.00 5.01 C ATOM 765 C ASN A 46 8.835 3.627 2.030 1.00 33.11 C ATOM 766 O ASN A 46 9.256 3.413 3.168 1.00 44.52 O ATOM 767 CB ASN A 46 7.246 5.452 1.396 1.00 0.41 C ATOM 768 CG ASN A 46 7.483 5.674 -0.085 1.00 2.24 C ATOM 769 OD1 ASN A 46 8.590 5.471 -0.585 1.00 71.11 O ATOM 770 ND2 ASN A 46 6.442 6.093 -0.794 1.00 45.13 N ATOM 0 H ASN A 46 6.833 4.254 3.802 1.00 21.21 H new ATOM 0 HA ASN A 46 6.992 3.359 0.981 1.00 5.01 H new ATOM 0 HB2 ASN A 46 6.252 5.814 1.660 1.00 0.41 H new ATOM 0 HB3 ASN A 46 7.963 6.041 1.968 1.00 0.41 H new ATOM 0 HD21 ASN A 46 6.541 6.260 -1.795 1.00 45.13 H new ATOM 0 HD22 ASN A 46 5.543 6.248 -0.337 1.00 45.13 H new ATOM 777 N SER A 47 9.607 3.570 0.950 1.00 2.42 N ATOM 778 CA SER A 47 11.024 3.239 1.040 1.00 42.40 C ATOM 779 C SER A 47 11.769 4.267 1.887 1.00 13.44 C ATOM 780 O SER A 47 12.830 3.980 2.441 1.00 23.04 O ATOM 781 CB SER A 47 11.643 3.169 -0.358 1.00 15.33 C ATOM 782 OG SER A 47 11.883 4.466 -0.875 1.00 11.42 O ATOM 0 H SER A 47 9.275 3.749 0.002 1.00 2.42 H new ATOM 0 HA SER A 47 11.114 2.264 1.519 1.00 42.40 H new ATOM 0 HB2 SER A 47 12.579 2.611 -0.317 1.00 15.33 H new ATOM 0 HB3 SER A 47 10.977 2.625 -1.027 1.00 15.33 H new ATOM 0 HG SER A 47 12.280 4.394 -1.768 1.00 11.42 H new ATOM 788 N MET A 48 11.205 5.466 1.982 1.00 73.24 N ATOM 789 CA MET A 48 11.813 6.538 2.762 1.00 13.20 C ATOM 790 C MET A 48 11.547 6.344 4.252 1.00 61.04 C ATOM 791 O MET A 48 11.822 7.229 5.061 1.00 50.22 O ATOM 792 CB MET A 48 11.276 7.896 2.309 1.00 41.35 C ATOM 793 CG MET A 48 11.924 8.410 1.033 1.00 41.42 C ATOM 794 SD MET A 48 13.327 9.496 1.355 1.00 72.14 S ATOM 795 CE MET A 48 14.600 8.299 1.745 1.00 23.13 C ATOM 0 H MET A 48 10.327 5.720 1.528 1.00 73.24 H new ATOM 0 HA MET A 48 12.890 6.508 2.596 1.00 13.20 H new ATOM 0 HB2 MET A 48 10.200 7.819 2.155 1.00 41.35 H new ATOM 0 HB3 MET A 48 11.433 8.624 3.105 1.00 41.35 H new ATOM 0 HG2 MET A 48 12.255 7.563 0.432 1.00 41.42 H new ATOM 0 HG3 MET A 48 11.181 8.948 0.444 1.00 41.42 H new ATOM 0 HE1 MET A 48 15.573 8.694 1.452 1.00 23.13 H new ATOM 0 HE2 MET A 48 14.596 8.100 2.817 1.00 23.13 H new ATOM 0 HE3 MET A 48 14.407 7.373 1.204 1.00 23.13 H new ATOM 805 N ASN A 49 11.008 5.182 4.607 1.00 44.02 N ATOM 806 CA ASN A 49 10.704 4.874 5.999 1.00 44.12 C ATOM 807 C ASN A 49 9.471 5.640 6.469 1.00 50.34 C ATOM 808 O ASN A 49 9.006 5.460 7.594 1.00 21.01 O ATOM 809 CB ASN A 49 11.899 5.213 6.891 1.00 5.41 C ATOM 810 CG ASN A 49 11.549 6.218 7.972 1.00 64.12 C ATOM 811 OD1 ASN A 49 11.724 5.954 9.161 1.00 51.21 O ATOM 812 ND2 ASN A 49 11.049 7.378 7.560 1.00 40.41 N ATOM 0 H ASN A 49 10.773 4.438 3.950 1.00 44.02 H new ATOM 0 HA ASN A 49 10.496 3.806 6.072 1.00 44.12 H new ATOM 0 HB2 ASN A 49 12.273 4.300 7.355 1.00 5.41 H new ATOM 0 HB3 ASN A 49 12.706 5.611 6.276 1.00 5.41 H new ATOM 0 HD21 ASN A 49 10.793 8.093 8.240 1.00 40.41 H new ATOM 0 HD22 ASN A 49 10.921 7.553 6.563 1.00 40.41 H new ATOM 819 N LYS A 50 8.945 6.496 5.598 1.00 2.53 N ATOM 820 CA LYS A 50 7.766 7.288 5.921 1.00 40.02 C ATOM 821 C LYS A 50 6.501 6.441 5.834 1.00 34.40 C ATOM 822 O LYS A 50 6.515 5.338 5.288 1.00 60.23 O ATOM 823 CB LYS A 50 7.656 8.486 4.975 1.00 13.51 C ATOM 824 CG LYS A 50 8.972 9.218 4.765 1.00 25.24 C ATOM 825 CD LYS A 50 9.016 9.906 3.412 1.00 1.01 C ATOM 826 CE LYS A 50 8.337 11.266 3.455 1.00 32.31 C ATOM 827 NZ LYS A 50 8.544 12.031 2.195 1.00 62.21 N ATOM 0 H LYS A 50 9.318 6.658 4.663 1.00 2.53 H new ATOM 0 HA LYS A 50 7.871 7.649 6.944 1.00 40.02 H new ATOM 0 HB2 LYS A 50 7.282 8.143 4.010 1.00 13.51 H new ATOM 0 HB3 LYS A 50 6.920 9.185 5.372 1.00 13.51 H new ATOM 0 HG2 LYS A 50 9.109 9.957 5.555 1.00 25.24 H new ATOM 0 HG3 LYS A 50 9.799 8.512 4.842 1.00 25.24 H new ATOM 0 HD2 LYS A 50 10.053 10.026 3.097 1.00 1.01 H new ATOM 0 HD3 LYS A 50 8.527 9.278 2.667 1.00 1.01 H new ATOM 0 HE2 LYS A 50 7.269 11.133 3.627 1.00 32.31 H new ATOM 0 HE3 LYS A 50 8.727 11.840 4.296 1.00 32.31 H new ATOM 0 HZ1 LYS A 50 8.065 12.952 2.265 1.00 62.21 H new ATOM 0 HZ2 LYS A 50 9.562 12.181 2.043 1.00 62.21 H new ATOM 0 HZ3 LYS A 50 8.149 11.496 1.395 1.00 62.21 H new ATOM 841 N THR A 51 5.404 6.965 6.375 1.00 40.23 N ATOM 842 CA THR A 51 4.130 6.258 6.357 1.00 12.22 C ATOM 843 C THR A 51 2.967 7.223 6.164 1.00 43.35 C ATOM 844 O THR A 51 3.093 8.420 6.419 1.00 50.25 O ATOM 845 CB THR A 51 3.912 5.463 7.659 1.00 60.40 C ATOM 846 OG1 THR A 51 5.173 5.072 8.213 1.00 41.15 O ATOM 847 CG2 THR A 51 3.061 4.228 7.402 1.00 0.41 C ATOM 0 H THR A 51 5.374 7.877 6.831 1.00 40.23 H new ATOM 0 HA THR A 51 4.165 5.565 5.517 1.00 12.22 H new ATOM 0 HB THR A 51 3.389 6.106 8.367 1.00 60.40 H new ATOM 0 HG1 THR A 51 5.025 4.569 9.041 1.00 41.15 H new ATOM 0 HG21 THR A 51 2.920 3.682 8.335 1.00 0.41 H new ATOM 0 HG22 THR A 51 2.090 4.530 7.009 1.00 0.41 H new ATOM 0 HG23 THR A 51 3.562 3.585 6.678 1.00 0.41 H new ATOM 855 N GLY A 52 1.833 6.695 5.712 1.00 40.43 N ATOM 856 CA GLY A 52 0.664 7.526 5.493 1.00 24.32 C ATOM 857 C GLY A 52 -0.546 6.721 5.060 1.00 12.33 C ATOM 858 O GLY A 52 -0.420 5.562 4.665 1.00 20.45 O ATOM 0 H GLY A 52 1.704 5.707 5.494 1.00 40.43 H new ATOM 0 HA2 GLY A 52 0.428 8.066 6.410 1.00 24.32 H new ATOM 0 HA3 GLY A 52 0.890 8.273 4.733 1.00 24.32 H new ATOM 862 N PHE A 53 -1.721 7.336 5.136 1.00 64.20 N ATOM 863 CA PHE A 53 -2.959 6.668 4.752 1.00 63.43 C ATOM 864 C PHE A 53 -3.264 6.895 3.273 1.00 22.11 C ATOM 865 O PHE A 53 -3.236 8.027 2.789 1.00 32.24 O ATOM 866 CB PHE A 53 -4.123 7.173 5.607 1.00 61.30 C ATOM 867 CG PHE A 53 -4.362 6.349 6.840 1.00 73.54 C ATOM 868 CD1 PHE A 53 -4.884 5.069 6.743 1.00 32.10 C ATOM 869 CD2 PHE A 53 -4.064 6.854 8.095 1.00 23.41 C ATOM 870 CE1 PHE A 53 -5.106 4.309 7.876 1.00 63.25 C ATOM 871 CE2 PHE A 53 -4.285 6.098 9.231 1.00 53.55 C ATOM 872 CZ PHE A 53 -4.805 4.824 9.121 1.00 2.33 C ATOM 0 H PHE A 53 -1.842 8.296 5.460 1.00 64.20 H new ATOM 0 HA PHE A 53 -2.832 5.598 4.919 1.00 63.43 H new ATOM 0 HB2 PHE A 53 -3.927 8.204 5.901 1.00 61.30 H new ATOM 0 HB3 PHE A 53 -5.030 7.181 5.003 1.00 61.30 H new ATOM 0 HD1 PHE A 53 -5.120 4.661 5.771 1.00 32.10 H new ATOM 0 HD2 PHE A 53 -3.655 7.849 8.187 1.00 23.41 H new ATOM 0 HE1 PHE A 53 -5.515 3.313 7.787 1.00 63.25 H new ATOM 0 HE2 PHE A 53 -4.051 6.504 10.204 1.00 53.55 H new ATOM 0 HZ PHE A 53 -4.976 4.231 10.007 1.00 2.33 H new ATOM 882 N VAL A 54 -3.554 5.811 2.561 1.00 1.22 N ATOM 883 CA VAL A 54 -3.864 5.891 1.139 1.00 1.23 C ATOM 884 C VAL A 54 -5.016 4.960 0.775 1.00 74.23 C ATOM 885 O VAL A 54 -5.235 3.926 1.406 1.00 22.03 O ATOM 886 CB VAL A 54 -2.639 5.533 0.276 1.00 52.03 C ATOM 887 CG1 VAL A 54 -1.453 6.413 0.643 1.00 32.40 C ATOM 888 CG2 VAL A 54 -2.289 4.062 0.432 1.00 5.43 C ATOM 0 H VAL A 54 -3.581 4.867 2.946 1.00 1.22 H new ATOM 0 HA VAL A 54 -4.154 6.922 0.936 1.00 1.23 H new ATOM 0 HB VAL A 54 -2.887 5.715 -0.770 1.00 52.03 H new ATOM 0 HG11 VAL A 54 -0.597 6.146 0.024 1.00 32.40 H new ATOM 0 HG12 VAL A 54 -1.710 7.459 0.475 1.00 32.40 H new ATOM 0 HG13 VAL A 54 -1.201 6.265 1.693 1.00 32.40 H new ATOM 0 HG21 VAL A 54 -1.421 3.827 -0.185 1.00 5.43 H new ATOM 0 HG22 VAL A 54 -2.059 3.851 1.477 1.00 5.43 H new ATOM 0 HG23 VAL A 54 -3.135 3.451 0.116 1.00 5.43 H new ATOM 898 N PRO A 55 -5.771 5.335 -0.268 1.00 24.32 N ATOM 899 CA PRO A 55 -6.914 4.547 -0.741 1.00 12.10 C ATOM 900 C PRO A 55 -6.485 3.239 -1.396 1.00 31.32 C ATOM 901 O PRO A 55 -5.443 3.173 -2.049 1.00 11.20 O ATOM 902 CB PRO A 55 -7.578 5.467 -1.769 1.00 74.34 C ATOM 903 CG PRO A 55 -6.482 6.357 -2.244 1.00 40.24 C ATOM 904 CD PRO A 55 -5.569 6.555 -1.066 1.00 65.13 C ATOM 0 HA PRO A 55 -7.572 4.253 0.076 1.00 12.10 H new ATOM 0 HB2 PRO A 55 -8.009 4.896 -2.591 1.00 74.34 H new ATOM 0 HB3 PRO A 55 -8.389 6.042 -1.321 1.00 74.34 H new ATOM 0 HG2 PRO A 55 -5.948 5.906 -3.080 1.00 40.24 H new ATOM 0 HG3 PRO A 55 -6.878 7.310 -2.595 1.00 40.24 H new ATOM 0 HD2 PRO A 55 -4.530 6.664 -1.377 1.00 65.13 H new ATOM 0 HD3 PRO A 55 -5.829 7.451 -0.503 1.00 65.13 H new ATOM 912 N SER A 56 -7.294 2.199 -1.218 1.00 74.24 N ATOM 913 CA SER A 56 -6.996 0.892 -1.789 1.00 22.32 C ATOM 914 C SER A 56 -7.348 0.855 -3.274 1.00 40.53 C ATOM 915 O SER A 56 -7.323 -0.202 -3.902 1.00 31.25 O ATOM 916 CB SER A 56 -7.766 -0.201 -1.045 1.00 54.51 C ATOM 917 OG SER A 56 -9.154 -0.121 -1.313 1.00 61.32 O ATOM 0 H SER A 56 -8.161 2.237 -0.682 1.00 74.24 H new ATOM 0 HA SER A 56 -5.926 0.711 -1.681 1.00 22.32 H new ATOM 0 HB2 SER A 56 -7.391 -1.180 -1.342 1.00 54.51 H new ATOM 0 HB3 SER A 56 -7.594 -0.106 0.027 1.00 54.51 H new ATOM 0 HG SER A 56 -9.622 -0.831 -0.827 1.00 61.32 H new ATOM 923 N ASN A 57 -7.674 2.018 -3.827 1.00 65.55 N ATOM 924 CA ASN A 57 -8.031 2.120 -5.238 1.00 31.24 C ATOM 925 C ASN A 57 -6.801 2.414 -6.091 1.00 52.42 C ATOM 926 O ASN A 57 -6.805 2.193 -7.302 1.00 54.35 O ATOM 927 CB ASN A 57 -9.081 3.214 -5.442 1.00 61.21 C ATOM 928 CG ASN A 57 -10.491 2.719 -5.181 1.00 51.51 C ATOM 929 OD1 ASN A 57 -11.232 2.405 -6.112 1.00 20.32 O ATOM 930 ND2 ASN A 57 -10.866 2.650 -3.909 1.00 22.13 N ATOM 0 H ASN A 57 -7.699 2.903 -3.321 1.00 65.55 H new ATOM 0 HA ASN A 57 -8.448 1.163 -5.552 1.00 31.24 H new ATOM 0 HB2 ASN A 57 -8.864 4.050 -4.778 1.00 61.21 H new ATOM 0 HB3 ASN A 57 -9.015 3.592 -6.462 1.00 61.21 H new ATOM 0 HD21 ASN A 57 -11.803 2.326 -3.670 1.00 22.13 H new ATOM 0 HD22 ASN A 57 -10.217 2.921 -3.170 1.00 22.13 H new ATOM 937 N TYR A 58 -5.750 2.912 -5.450 1.00 53.44 N ATOM 938 CA TYR A 58 -4.512 3.239 -6.150 1.00 32.53 C ATOM 939 C TYR A 58 -3.493 2.114 -6.007 1.00 51.31 C ATOM 940 O TYR A 58 -2.660 1.898 -6.889 1.00 34.43 O ATOM 941 CB TYR A 58 -3.926 4.545 -5.610 1.00 35.42 C ATOM 942 CG TYR A 58 -4.256 5.753 -6.458 1.00 70.01 C ATOM 943 CD1 TYR A 58 -3.447 6.116 -7.528 1.00 33.31 C ATOM 944 CD2 TYR A 58 -5.375 6.531 -6.189 1.00 34.44 C ATOM 945 CE1 TYR A 58 -3.744 7.219 -8.305 1.00 64.24 C ATOM 946 CE2 TYR A 58 -5.681 7.635 -6.962 1.00 1.04 C ATOM 947 CZ TYR A 58 -4.862 7.975 -8.018 1.00 22.23 C ATOM 948 OH TYR A 58 -5.162 9.074 -8.789 1.00 23.21 O ATOM 0 H TYR A 58 -5.730 3.098 -4.447 1.00 53.44 H new ATOM 0 HA TYR A 58 -4.744 3.363 -7.208 1.00 32.53 H new ATOM 0 HB2 TYR A 58 -4.297 4.709 -4.598 1.00 35.42 H new ATOM 0 HB3 TYR A 58 -2.843 4.446 -5.540 1.00 35.42 H new ATOM 0 HD1 TYR A 58 -2.572 5.526 -7.756 1.00 33.31 H new ATOM 0 HD2 TYR A 58 -6.017 6.268 -5.361 1.00 34.44 H new ATOM 0 HE1 TYR A 58 -3.104 7.488 -9.133 1.00 64.24 H new ATOM 0 HE2 TYR A 58 -6.556 8.228 -6.740 1.00 1.04 H new ATOM 0 HH TYR A 58 -5.981 9.495 -8.454 1.00 23.21 H new ATOM 958 N VAL A 59 -3.564 1.398 -4.889 1.00 5.15 N ATOM 959 CA VAL A 59 -2.649 0.293 -4.630 1.00 20.45 C ATOM 960 C VAL A 59 -3.373 -1.048 -4.702 1.00 52.24 C ATOM 961 O VAL A 59 -4.584 -1.100 -4.906 1.00 63.25 O ATOM 962 CB VAL A 59 -1.981 0.429 -3.249 1.00 33.13 C ATOM 963 CG1 VAL A 59 -1.308 1.786 -3.113 1.00 72.14 C ATOM 964 CG2 VAL A 59 -3.001 0.218 -2.140 1.00 31.33 C ATOM 0 H VAL A 59 -4.246 1.564 -4.149 1.00 5.15 H new ATOM 0 HA VAL A 59 -1.881 0.331 -5.402 1.00 20.45 H new ATOM 0 HB VAL A 59 -1.215 -0.341 -3.158 1.00 33.13 H new ATOM 0 HG11 VAL A 59 -0.841 1.864 -2.131 1.00 72.14 H new ATOM 0 HG12 VAL A 59 -0.547 1.894 -3.886 1.00 72.14 H new ATOM 0 HG13 VAL A 59 -2.053 2.574 -3.225 1.00 72.14 H new ATOM 0 HG21 VAL A 59 -2.511 0.318 -1.171 1.00 31.33 H new ATOM 0 HG22 VAL A 59 -3.791 0.964 -2.226 1.00 31.33 H new ATOM 0 HG23 VAL A 59 -3.432 -0.779 -2.227 1.00 31.33 H new ATOM 974 N GLU A 60 -2.619 -2.130 -4.532 1.00 34.13 N ATOM 975 CA GLU A 60 -3.190 -3.472 -4.578 1.00 41.53 C ATOM 976 C GLU A 60 -2.275 -4.476 -3.882 1.00 34.31 C ATOM 977 O GLU A 60 -1.109 -4.625 -4.246 1.00 20.10 O ATOM 978 CB GLU A 60 -3.425 -3.900 -6.028 1.00 74.21 C ATOM 979 CG GLU A 60 -4.722 -4.663 -6.234 1.00 24.43 C ATOM 980 CD GLU A 60 -4.505 -6.023 -6.869 1.00 11.01 C ATOM 981 OE1 GLU A 60 -5.020 -7.021 -6.323 1.00 1.32 O ATOM 982 OE2 GLU A 60 -3.820 -6.089 -7.911 1.00 11.35 O ATOM 0 H GLU A 60 -1.614 -2.104 -4.362 1.00 34.13 H new ATOM 0 HA GLU A 60 -4.145 -3.452 -4.053 1.00 41.53 H new ATOM 0 HB2 GLU A 60 -3.429 -3.014 -6.663 1.00 74.21 H new ATOM 0 HB3 GLU A 60 -2.591 -4.522 -6.354 1.00 74.21 H new ATOM 0 HG2 GLU A 60 -5.221 -4.790 -5.273 1.00 24.43 H new ATOM 0 HG3 GLU A 60 -5.389 -4.074 -6.864 1.00 24.43 H new ATOM 990 N ARG A 61 -2.814 -5.161 -2.878 1.00 62.03 N ATOM 991 CA ARG A 61 -2.048 -6.149 -2.130 1.00 42.40 C ATOM 992 C ARG A 61 -1.671 -7.333 -3.017 1.00 62.55 C ATOM 993 O ARG A 61 -2.445 -7.743 -3.884 1.00 51.25 O ATOM 994 CB ARG A 61 -2.847 -6.639 -0.921 1.00 73.33 C ATOM 995 CG ARG A 61 -4.132 -7.359 -1.293 1.00 31.43 C ATOM 996 CD ARG A 61 -4.576 -8.310 -0.193 1.00 13.04 C ATOM 997 NE ARG A 61 -3.883 -9.593 -0.265 1.00 45.40 N ATOM 998 CZ ARG A 61 -4.043 -10.460 -1.259 1.00 21.52 C ATOM 999 NH1 ARG A 61 -4.870 -10.183 -2.259 1.00 40.23 N ATOM 1000 NH2 ARG A 61 -3.377 -11.608 -1.255 1.00 54.35 N ATOM 0 H ARG A 61 -3.778 -5.049 -2.565 1.00 62.03 H new ATOM 0 HA ARG A 61 -1.132 -5.671 -1.782 1.00 42.40 H new ATOM 0 HB2 ARG A 61 -2.222 -7.309 -0.331 1.00 73.33 H new ATOM 0 HB3 ARG A 61 -3.089 -5.787 -0.286 1.00 73.33 H new ATOM 0 HG2 ARG A 61 -4.918 -6.628 -1.483 1.00 31.43 H new ATOM 0 HG3 ARG A 61 -3.984 -7.915 -2.219 1.00 31.43 H new ATOM 0 HD2 ARG A 61 -4.390 -7.852 0.779 1.00 13.04 H new ATOM 0 HD3 ARG A 61 -5.651 -8.474 -0.268 1.00 13.04 H new ATOM 0 HE ARG A 61 -3.241 -9.837 0.489 1.00 45.40 H new ATOM 0 HH11 ARG A 61 -5.385 -9.303 -2.266 1.00 40.23 H new ATOM 0 HH12 ARG A 61 -4.991 -10.851 -3.021 1.00 40.23 H new ATOM 0 HH21 ARG A 61 -2.741 -11.826 -0.488 1.00 54.35 H new ATOM 0 HH22 ARG A 61 -3.501 -12.272 -2.019 1.00 54.35 H new