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= -0.441! C(o=-0.32!,f=-9.1!) USER MOD Set 1.2: A 47 SER OG : rot -51:sc= 0.121 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 165:sc= -1.85 USER MOD Single : A 19 GLN : amide:sc= -0.398 X(o=-0.4,f=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.0064) USER MOD Single : A 22 GLN : amide:sc= -1.62 K(o=-1.6,f=-9.8!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 158:sc= -0.291 (180deg=-1.23) USER MOD Single : A 49 ASN : amide:sc= -2.34! C(o=-2.3!,f=-2.1!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.907 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 1.825 -7.364 5.182 1.00 45.25 N ATOM 93 CA VAL A 8 1.241 -7.331 3.845 1.00 14.00 C ATOM 94 C VAL A 8 1.910 -6.267 2.980 1.00 71.50 C ATOM 95 O VAL A 8 2.335 -5.225 3.477 1.00 73.12 O ATOM 96 CB VAL A 8 -0.272 -7.054 3.901 1.00 23.41 C ATOM 97 CG1 VAL A 8 -0.846 -6.933 2.496 1.00 14.13 C ATOM 98 CG2 VAL A 8 -0.985 -8.146 4.684 1.00 44.14 C ATOM 0 HA VAL A 8 1.407 -8.313 3.402 1.00 14.00 H new ATOM 0 HB VAL A 8 -0.431 -6.106 4.416 1.00 23.41 H new ATOM 0 HG11 VAL A 8 -1.917 -6.737 2.556 1.00 14.13 H new ATOM 0 HG12 VAL A 8 -0.356 -6.112 1.972 1.00 14.13 H new ATOM 0 HG13 VAL A 8 -0.677 -7.863 1.953 1.00 14.13 H new ATOM 0 HG21 VAL A 8 -2.054 -7.934 4.713 1.00 44.14 H new ATOM 0 HG22 VAL A 8 -0.819 -9.108 4.200 1.00 44.14 H new ATOM 0 HG23 VAL A 8 -0.594 -8.179 5.701 1.00 44.14 H new ATOM 108 N VAL A 9 1.999 -6.539 1.682 1.00 61.33 N ATOM 109 CA VAL A 9 2.614 -5.605 0.746 1.00 54.30 C ATOM 110 C VAL A 9 1.688 -5.315 -0.429 1.00 52.03 C ATOM 111 O VAL A 9 0.980 -6.200 -0.910 1.00 51.50 O ATOM 112 CB VAL A 9 3.952 -6.147 0.210 1.00 74.14 C ATOM 113 CG1 VAL A 9 5.121 -5.436 0.875 1.00 44.00 C ATOM 114 CG2 VAL A 9 4.041 -7.651 0.423 1.00 35.42 C ATOM 0 H VAL A 9 1.653 -7.398 1.255 1.00 61.33 H new ATOM 0 HA VAL A 9 2.799 -4.682 1.295 1.00 54.30 H new ATOM 0 HB VAL A 9 4.001 -5.951 -0.861 1.00 74.14 H new ATOM 0 HG11 VAL A 9 6.058 -5.832 0.484 1.00 44.00 H new ATOM 0 HG12 VAL A 9 5.063 -4.368 0.666 1.00 44.00 H new ATOM 0 HG13 VAL A 9 5.080 -5.598 1.952 1.00 44.00 H new ATOM 0 HG21 VAL A 9 4.993 -8.017 0.038 1.00 35.42 H new ATOM 0 HG22 VAL A 9 3.971 -7.872 1.488 1.00 35.42 H new ATOM 0 HG23 VAL A 9 3.223 -8.142 -0.105 1.00 35.42 H new ATOM 124 N VAL A 10 1.698 -4.068 -0.890 1.00 62.01 N ATOM 125 CA VAL A 10 0.860 -3.660 -2.011 1.00 40.21 C ATOM 126 C VAL A 10 1.616 -2.728 -2.952 1.00 33.42 C ATOM 127 O VAL A 10 2.358 -1.852 -2.509 1.00 40.33 O ATOM 128 CB VAL A 10 -0.422 -2.957 -1.527 1.00 62.33 C ATOM 129 CG1 VAL A 10 -1.005 -3.677 -0.322 1.00 65.41 C ATOM 130 CG2 VAL A 10 -0.137 -1.498 -1.200 1.00 44.33 C ATOM 0 H VAL A 10 2.278 -3.323 -0.504 1.00 62.01 H new ATOM 0 HA VAL A 10 0.586 -4.568 -2.548 1.00 40.21 H new ATOM 0 HB VAL A 10 -1.159 -2.990 -2.330 1.00 62.33 H new ATOM 0 HG11 VAL A 10 -1.910 -3.165 0.005 1.00 65.41 H new ATOM 0 HG12 VAL A 10 -1.247 -4.704 -0.594 1.00 65.41 H new ATOM 0 HG13 VAL A 10 -0.276 -3.679 0.489 1.00 65.41 H new ATOM 0 HG21 VAL A 10 -1.053 -1.016 -0.860 1.00 44.33 H new ATOM 0 HG22 VAL A 10 0.616 -1.442 -0.414 1.00 44.33 H new ATOM 0 HG23 VAL A 10 0.230 -0.990 -2.092 1.00 44.33 H new ATOM 140 N VAL A 11 1.420 -2.922 -4.252 1.00 72.12 N ATOM 141 CA VAL A 11 2.081 -2.096 -5.255 1.00 4.13 C ATOM 142 C VAL A 11 1.084 -1.187 -5.964 1.00 34.53 C ATOM 143 O VAL A 11 0.086 -1.652 -6.515 1.00 2.31 O ATOM 144 CB VAL A 11 2.805 -2.961 -6.304 1.00 3.23 C ATOM 145 CG1 VAL A 11 1.826 -3.905 -6.987 1.00 53.43 C ATOM 146 CG2 VAL A 11 3.510 -2.081 -7.325 1.00 0.42 C ATOM 0 H VAL A 11 0.809 -3.643 -4.635 1.00 72.12 H new ATOM 0 HA VAL A 11 2.814 -1.485 -4.728 1.00 4.13 H new ATOM 0 HB VAL A 11 3.558 -3.563 -5.795 1.00 3.23 H new ATOM 0 HG11 VAL A 11 2.356 -4.508 -7.725 1.00 53.43 H new ATOM 0 HG12 VAL A 11 1.372 -4.559 -6.243 1.00 53.43 H new ATOM 0 HG13 VAL A 11 1.048 -3.325 -7.484 1.00 53.43 H new ATOM 0 HG21 VAL A 11 4.016 -2.709 -8.058 1.00 0.42 H new ATOM 0 HG22 VAL A 11 2.778 -1.451 -7.830 1.00 0.42 H new ATOM 0 HG23 VAL A 11 4.242 -1.452 -6.819 1.00 0.42 H new ATOM 156 N ALA A 12 1.359 0.113 -5.946 1.00 3.23 N ATOM 157 CA ALA A 12 0.487 1.088 -6.589 1.00 31.13 C ATOM 158 C ALA A 12 0.443 0.874 -8.097 1.00 43.31 C ATOM 159 O ALA A 12 1.477 0.679 -8.738 1.00 63.02 O ATOM 160 CB ALA A 12 0.949 2.502 -6.267 1.00 12.41 C ATOM 0 H ALA A 12 2.179 0.515 -5.493 1.00 3.23 H new ATOM 0 HA ALA A 12 -0.522 0.950 -6.200 1.00 31.13 H new ATOM 0 HB1 ALA A 12 0.289 3.220 -6.754 1.00 12.41 H new ATOM 0 HB2 ALA A 12 0.922 2.657 -5.188 1.00 12.41 H new ATOM 0 HB3 ALA A 12 1.968 2.643 -6.628 1.00 12.41 H new ATOM 166 N LYS A 13 -0.760 0.912 -8.661 1.00 11.42 N ATOM 167 CA LYS A 13 -0.939 0.723 -10.095 1.00 23.12 C ATOM 168 C LYS A 13 -1.037 2.065 -10.813 1.00 71.11 C ATOM 169 O LYS A 13 -0.922 2.136 -12.037 1.00 13.30 O ATOM 170 CB LYS A 13 -2.196 -0.106 -10.368 1.00 25.41 C ATOM 171 CG LYS A 13 -3.453 0.472 -9.742 1.00 60.42 C ATOM 172 CD LYS A 13 -4.635 -0.471 -9.890 1.00 25.41 C ATOM 173 CE LYS A 13 -5.056 -0.614 -11.345 1.00 52.55 C ATOM 174 NZ LYS A 13 -5.998 -1.750 -11.541 1.00 72.03 N ATOM 0 H LYS A 13 -1.626 1.072 -8.146 1.00 11.42 H new ATOM 0 HA LYS A 13 -0.069 0.189 -10.477 1.00 23.12 H new ATOM 0 HB2 LYS A 13 -2.341 -0.187 -11.445 1.00 25.41 H new ATOM 0 HB3 LYS A 13 -2.044 -1.117 -9.990 1.00 25.41 H new ATOM 0 HG2 LYS A 13 -3.276 0.671 -8.685 1.00 60.42 H new ATOM 0 HG3 LYS A 13 -3.688 1.427 -10.211 1.00 60.42 H new ATOM 0 HD2 LYS A 13 -4.373 -1.450 -9.488 1.00 25.41 H new ATOM 0 HD3 LYS A 13 -5.474 -0.099 -9.302 1.00 25.41 H new ATOM 0 HE2 LYS A 13 -5.527 0.310 -11.679 1.00 52.55 H new ATOM 0 HE3 LYS A 13 -4.173 -0.764 -11.966 1.00 52.55 H new ATOM 0 HZ1 LYS A 13 -6.261 -1.814 -12.545 1.00 72.03 H new ATOM 0 HZ2 LYS A 13 -5.540 -2.636 -11.246 1.00 72.03 H new ATOM 0 HZ3 LYS A 13 -6.852 -1.595 -10.969 1.00 72.03 H new ATOM 188 N PHE A 14 -1.249 3.128 -10.044 1.00 43.15 N ATOM 189 CA PHE A 14 -1.361 4.468 -10.607 1.00 75.42 C ATOM 190 C PHE A 14 -0.531 5.467 -9.804 1.00 64.11 C ATOM 191 O PHE A 14 0.261 5.082 -8.944 1.00 0.13 O ATOM 192 CB PHE A 14 -2.825 4.912 -10.635 1.00 72.32 C ATOM 193 CG PHE A 14 -3.714 3.995 -11.425 1.00 63.12 C ATOM 194 CD1 PHE A 14 -3.383 3.636 -12.721 1.00 24.04 C ATOM 195 CD2 PHE A 14 -4.881 3.492 -10.871 1.00 73.22 C ATOM 196 CE1 PHE A 14 -4.199 2.791 -13.452 1.00 54.20 C ATOM 197 CE2 PHE A 14 -5.700 2.647 -11.596 1.00 74.14 C ATOM 198 CZ PHE A 14 -5.359 2.297 -12.888 1.00 64.32 C ATOM 0 H PHE A 14 -1.347 3.087 -9.030 1.00 43.15 H new ATOM 0 HA PHE A 14 -0.977 4.439 -11.627 1.00 75.42 H new ATOM 0 HB2 PHE A 14 -3.197 4.974 -9.612 1.00 72.32 H new ATOM 0 HB3 PHE A 14 -2.884 5.915 -11.057 1.00 72.32 H new ATOM 0 HD1 PHE A 14 -2.477 4.020 -13.166 1.00 24.04 H new ATOM 0 HD2 PHE A 14 -5.153 3.763 -9.862 1.00 73.22 H new ATOM 0 HE1 PHE A 14 -3.929 2.518 -14.462 1.00 54.20 H new ATOM 0 HE2 PHE A 14 -6.606 2.261 -11.153 1.00 74.14 H new ATOM 0 HZ PHE A 14 -5.999 1.638 -13.456 1.00 64.32 H new ATOM 208 N ASP A 15 -0.718 6.749 -10.094 1.00 54.13 N ATOM 209 CA ASP A 15 0.013 7.804 -9.399 1.00 60.44 C ATOM 210 C ASP A 15 -0.929 8.642 -8.541 1.00 34.41 C ATOM 211 O ASP A 15 -2.034 8.984 -8.964 1.00 41.02 O ATOM 212 CB ASP A 15 0.738 8.699 -10.406 1.00 74.22 C ATOM 213 CG ASP A 15 -0.104 9.883 -10.838 1.00 44.10 C ATOM 214 OD1 ASP A 15 -1.169 9.662 -11.452 1.00 45.13 O ATOM 215 OD2 ASP A 15 0.301 11.032 -10.563 1.00 3.11 O ATOM 0 H ASP A 15 -1.369 7.084 -10.805 1.00 54.13 H new ATOM 0 HA ASP A 15 0.749 7.334 -8.746 1.00 60.44 H new ATOM 0 HB2 ASP A 15 1.667 9.059 -9.965 1.00 74.22 H new ATOM 0 HB3 ASP A 15 1.009 8.110 -11.282 1.00 74.22 H new ATOM 221 N TYR A 16 -0.486 8.970 -7.332 1.00 41.51 N ATOM 222 CA TYR A 16 -1.290 9.765 -6.411 1.00 65.04 C ATOM 223 C TYR A 16 -0.403 10.618 -5.510 1.00 44.42 C ATOM 224 O TYR A 16 0.721 10.235 -5.183 1.00 74.25 O ATOM 225 CB TYR A 16 -2.176 8.855 -5.560 1.00 13.44 C ATOM 226 CG TYR A 16 -2.589 9.473 -4.242 1.00 43.12 C ATOM 227 CD1 TYR A 16 -3.713 10.286 -4.156 1.00 5.43 C ATOM 228 CD2 TYR A 16 -1.855 9.245 -3.085 1.00 52.42 C ATOM 229 CE1 TYR A 16 -4.093 10.853 -2.955 1.00 12.03 C ATOM 230 CE2 TYR A 16 -2.228 9.807 -1.879 1.00 43.13 C ATOM 231 CZ TYR A 16 -3.348 10.610 -1.820 1.00 71.42 C ATOM 232 OH TYR A 16 -3.723 11.172 -0.621 1.00 72.15 O ATOM 0 H TYR A 16 0.426 8.697 -6.967 1.00 41.51 H new ATOM 0 HA TYR A 16 -1.922 10.429 -7.000 1.00 65.04 H new ATOM 0 HB2 TYR A 16 -3.070 8.598 -6.128 1.00 13.44 H new ATOM 0 HB3 TYR A 16 -1.644 7.924 -5.364 1.00 13.44 H new ATOM 0 HD1 TYR A 16 -4.299 10.478 -5.043 1.00 5.43 H new ATOM 0 HD2 TYR A 16 -0.977 8.617 -3.129 1.00 52.42 H new ATOM 0 HE1 TYR A 16 -4.969 11.483 -2.905 1.00 12.03 H new ATOM 0 HE2 TYR A 16 -1.647 9.619 -0.989 1.00 43.13 H new ATOM 0 HH TYR A 16 -3.252 10.724 0.112 1.00 72.15 H new ATOM 242 N VAL A 17 -0.916 11.778 -5.113 1.00 3.01 N ATOM 243 CA VAL A 17 -0.172 12.687 -4.248 1.00 23.42 C ATOM 244 C VAL A 17 -0.852 12.832 -2.891 1.00 12.52 C ATOM 245 O VAL A 17 -1.950 13.376 -2.789 1.00 61.21 O ATOM 246 CB VAL A 17 -0.029 14.080 -4.889 1.00 22.11 C ATOM 247 CG1 VAL A 17 0.707 15.026 -3.953 1.00 13.40 C ATOM 248 CG2 VAL A 17 0.686 13.979 -6.228 1.00 3.14 C ATOM 0 H VAL A 17 -1.844 12.111 -5.376 1.00 3.01 H new ATOM 0 HA VAL A 17 0.819 12.255 -4.111 1.00 23.42 H new ATOM 0 HB VAL A 17 -1.026 14.484 -5.064 1.00 22.11 H new ATOM 0 HG11 VAL A 17 0.798 16.005 -4.423 1.00 13.40 H new ATOM 0 HG12 VAL A 17 0.150 15.122 -3.021 1.00 13.40 H new ATOM 0 HG13 VAL A 17 1.701 14.630 -3.743 1.00 13.40 H new ATOM 0 HG21 VAL A 17 0.778 14.972 -6.667 1.00 3.14 H new ATOM 0 HG22 VAL A 17 1.679 13.554 -6.079 1.00 3.14 H new ATOM 0 HG23 VAL A 17 0.114 13.338 -6.899 1.00 3.14 H new ATOM 258 N ALA A 18 -0.188 12.341 -1.849 1.00 12.21 N ATOM 259 CA ALA A 18 -0.726 12.418 -0.496 1.00 33.31 C ATOM 260 C ALA A 18 -1.234 13.822 -0.186 1.00 71.42 C ATOM 261 O ALA A 18 -0.494 14.661 0.328 1.00 4.25 O ATOM 262 CB ALA A 18 0.331 12.002 0.517 1.00 65.31 C ATOM 0 H ALA A 18 0.722 11.886 -1.916 1.00 12.21 H new ATOM 0 HA ALA A 18 -1.570 11.731 -0.428 1.00 33.31 H new ATOM 0 HB1 ALA A 18 -0.084 12.064 1.523 1.00 65.31 H new ATOM 0 HB2 ALA A 18 0.644 10.977 0.316 1.00 65.31 H new ATOM 0 HB3 ALA A 18 1.192 12.666 0.438 1.00 65.31 H new ATOM 268 N GLN A 19 -2.500 14.072 -0.504 1.00 32.23 N ATOM 269 CA GLN A 19 -3.106 15.376 -0.260 1.00 20.11 C ATOM 270 C GLN A 19 -2.582 15.985 1.036 1.00 22.34 C ATOM 271 O GLN A 19 -2.135 17.131 1.057 1.00 53.42 O ATOM 272 CB GLN A 19 -4.630 15.251 -0.200 1.00 41.34 C ATOM 273 CG GLN A 19 -5.344 15.990 -1.319 1.00 30.30 C ATOM 274 CD GLN A 19 -5.159 15.326 -2.669 1.00 73.12 C ATOM 275 OE1 GLN A 19 -5.991 14.528 -3.101 1.00 43.41 O ATOM 276 NE2 GLN A 19 -4.064 15.655 -3.345 1.00 11.13 N ATOM 0 H GLN A 19 -3.126 13.389 -0.931 1.00 32.23 H new ATOM 0 HA GLN A 19 -2.835 16.035 -1.085 1.00 20.11 H new ATOM 0 HB2 GLN A 19 -4.902 14.196 -0.241 1.00 41.34 H new ATOM 0 HB3 GLN A 19 -4.980 15.634 0.759 1.00 41.34 H new ATOM 0 HG2 GLN A 19 -6.408 16.048 -1.090 1.00 30.30 H new ATOM 0 HG3 GLN A 19 -4.972 17.014 -1.368 1.00 30.30 H new ATOM 0 HE21 GLN A 19 -3.401 16.321 -2.949 1.00 11.13 H new ATOM 0 HE22 GLN A 19 -3.886 15.242 -4.260 1.00 11.13 H new ATOM 285 N GLN A 20 -2.642 15.211 2.115 1.00 61.22 N ATOM 286 CA GLN A 20 -2.175 15.676 3.415 1.00 54.31 C ATOM 287 C GLN A 20 -0.770 15.160 3.705 1.00 52.33 C ATOM 288 O GLN A 20 -0.386 14.087 3.244 1.00 2.43 O ATOM 289 CB GLN A 20 -3.135 15.224 4.518 1.00 51.34 C ATOM 290 CG GLN A 20 -3.607 16.356 5.415 1.00 74.10 C ATOM 291 CD GLN A 20 -4.727 15.934 6.345 1.00 63.23 C ATOM 292 OE1 GLN A 20 -4.646 14.898 7.003 1.00 34.14 O ATOM 293 NE2 GLN A 20 -5.782 16.738 6.404 1.00 72.53 N ATOM 0 H GLN A 20 -3.009 14.259 2.114 1.00 61.22 H new ATOM 0 HA GLN A 20 -2.145 16.765 3.393 1.00 54.31 H new ATOM 0 HB2 GLN A 20 -4.002 14.748 4.061 1.00 51.34 H new ATOM 0 HB3 GLN A 20 -2.642 14.468 5.130 1.00 51.34 H new ATOM 0 HG2 GLN A 20 -2.767 16.721 6.006 1.00 74.10 H new ATOM 0 HG3 GLN A 20 -3.947 17.187 4.797 1.00 74.10 H new ATOM 0 HE21 GLN A 20 -5.808 17.588 5.841 1.00 72.53 H new ATOM 0 HE22 GLN A 20 -6.567 16.506 7.013 1.00 72.53 H new ATOM 302 N GLU A 21 -0.007 15.933 4.472 1.00 40.24 N ATOM 303 CA GLU A 21 1.357 15.553 4.822 1.00 54.34 C ATOM 304 C GLU A 21 1.374 14.241 5.600 1.00 74.22 C ATOM 305 O GLU A 21 2.408 13.580 5.699 1.00 61.34 O ATOM 306 CB GLU A 21 2.022 16.657 5.648 1.00 62.44 C ATOM 307 CG GLU A 21 1.334 16.922 6.976 1.00 21.11 C ATOM 308 CD GLU A 21 1.519 18.349 7.455 1.00 25.43 C ATOM 309 OE1 GLU A 21 0.542 19.125 7.400 1.00 4.14 O ATOM 310 OE2 GLU A 21 2.640 18.690 7.886 1.00 45.30 O ATOM 0 H GLU A 21 -0.310 16.825 4.862 1.00 40.24 H new ATOM 0 HA GLU A 21 1.916 15.414 3.897 1.00 54.34 H new ATOM 0 HB2 GLU A 21 3.061 16.384 5.835 1.00 62.44 H new ATOM 0 HB3 GLU A 21 2.035 17.578 5.065 1.00 62.44 H new ATOM 0 HG2 GLU A 21 0.269 16.711 6.878 1.00 21.11 H new ATOM 0 HG3 GLU A 21 1.727 16.237 7.727 1.00 21.11 H new ATOM 318 N GLN A 22 0.222 13.872 6.151 1.00 50.14 N ATOM 319 CA GLN A 22 0.105 12.640 6.921 1.00 4.22 C ATOM 320 C GLN A 22 0.009 11.429 5.999 1.00 3.43 C ATOM 321 O GLN A 22 0.446 10.334 6.352 1.00 23.04 O ATOM 322 CB GLN A 22 -1.122 12.699 7.833 1.00 15.44 C ATOM 323 CG GLN A 22 -1.437 11.376 8.515 1.00 72.23 C ATOM 324 CD GLN A 22 -2.577 10.633 7.847 1.00 42.31 C ATOM 325 OE1 GLN A 22 -2.454 10.179 6.708 1.00 54.00 O ATOM 326 NE2 GLN A 22 -3.694 10.505 8.552 1.00 25.33 N ATOM 0 H GLN A 22 -0.643 14.408 6.078 1.00 50.14 H new ATOM 0 HA GLN A 22 1.001 12.538 7.534 1.00 4.22 H new ATOM 0 HB2 GLN A 22 -0.962 13.462 8.595 1.00 15.44 H new ATOM 0 HB3 GLN A 22 -1.986 13.011 7.246 1.00 15.44 H new ATOM 0 HG2 GLN A 22 -0.546 10.748 8.510 1.00 72.23 H new ATOM 0 HG3 GLN A 22 -1.691 11.561 9.559 1.00 72.23 H new ATOM 0 HE21 GLN A 22 -3.752 10.897 9.492 1.00 25.33 H new ATOM 0 HE22 GLN A 22 -4.495 10.015 8.154 1.00 25.33 H new ATOM 335 N GLU A 23 -0.564 11.634 4.817 1.00 0.23 N ATOM 336 CA GLU A 23 -0.717 10.557 3.846 1.00 25.03 C ATOM 337 C GLU A 23 0.623 10.207 3.205 1.00 73.41 C ATOM 338 O GLU A 23 1.606 10.935 3.357 1.00 35.14 O ATOM 339 CB GLU A 23 -1.724 10.955 2.765 1.00 2.23 C ATOM 340 CG GLU A 23 -3.139 11.136 3.287 1.00 13.43 C ATOM 341 CD GLU A 23 -3.926 12.164 2.499 1.00 53.51 C ATOM 342 OE1 GLU A 23 -3.472 12.540 1.397 1.00 13.21 O ATOM 343 OE2 GLU A 23 -4.993 12.595 2.983 1.00 1.24 O ATOM 0 H GLU A 23 -0.930 12.535 4.509 1.00 0.23 H new ATOM 0 HA GLU A 23 -1.088 9.678 4.372 1.00 25.03 H new ATOM 0 HB2 GLU A 23 -1.396 11.884 2.300 1.00 2.23 H new ATOM 0 HB3 GLU A 23 -1.728 10.193 1.986 1.00 2.23 H new ATOM 0 HG2 GLU A 23 -3.660 10.179 3.251 1.00 13.43 H new ATOM 0 HG3 GLU A 23 -3.100 11.438 4.333 1.00 13.43 H new ATOM 351 N LEU A 24 0.656 9.090 2.488 1.00 44.11 N ATOM 352 CA LEU A 24 1.875 8.643 1.823 1.00 41.10 C ATOM 353 C LEU A 24 1.743 8.760 0.308 1.00 14.11 C ATOM 354 O LEU A 24 0.776 8.278 -0.281 1.00 32.44 O ATOM 355 CB LEU A 24 2.189 7.196 2.209 1.00 71.51 C ATOM 356 CG LEU A 24 3.663 6.868 2.444 1.00 74.42 C ATOM 357 CD1 LEU A 24 4.207 7.669 3.618 1.00 4.31 C ATOM 358 CD2 LEU A 24 3.846 5.377 2.683 1.00 15.41 C ATOM 0 H LEU A 24 -0.148 8.477 2.352 1.00 44.11 H new ATOM 0 HA LEU A 24 2.693 9.285 2.149 1.00 41.10 H new ATOM 0 HB2 LEU A 24 1.635 6.955 3.116 1.00 71.51 H new ATOM 0 HB3 LEU A 24 1.813 6.542 1.422 1.00 71.51 H new ATOM 0 HG LEU A 24 4.224 7.144 1.551 1.00 74.42 H new ATOM 0 HD11 LEU A 24 5.258 7.423 3.771 1.00 4.31 H new ATOM 0 HD12 LEU A 24 4.111 8.734 3.407 1.00 4.31 H new ATOM 0 HD13 LEU A 24 3.643 7.425 4.518 1.00 4.31 H new ATOM 0 HD21 LEU A 24 4.902 5.162 2.848 1.00 15.41 H new ATOM 0 HD22 LEU A 24 3.273 5.076 3.560 1.00 15.41 H new ATOM 0 HD23 LEU A 24 3.495 4.823 1.812 1.00 15.41 H new ATOM 370 N ASP A 25 2.724 9.402 -0.318 1.00 32.32 N ATOM 371 CA ASP A 25 2.720 9.580 -1.765 1.00 14.34 C ATOM 372 C ASP A 25 3.036 8.267 -2.475 1.00 54.25 C ATOM 373 O ASP A 25 3.893 7.502 -2.032 1.00 31.01 O ATOM 374 CB ASP A 25 3.734 10.651 -2.172 1.00 14.42 C ATOM 375 CG ASP A 25 5.054 10.506 -1.440 1.00 2.31 C ATOM 376 OD1 ASP A 25 5.089 10.767 -0.219 1.00 70.21 O ATOM 377 OD2 ASP A 25 6.053 10.129 -2.088 1.00 21.12 O ATOM 0 H ASP A 25 3.532 9.808 0.154 1.00 32.32 H new ATOM 0 HA ASP A 25 1.723 9.903 -2.063 1.00 14.34 H new ATOM 0 HB2 ASP A 25 3.909 10.592 -3.246 1.00 14.42 H new ATOM 0 HB3 ASP A 25 3.317 11.638 -1.971 1.00 14.42 H new ATOM 383 N ILE A 26 2.338 8.014 -3.577 1.00 30.44 N ATOM 384 CA ILE A 26 2.544 6.793 -4.347 1.00 12.41 C ATOM 385 C ILE A 26 3.028 7.109 -5.758 1.00 75.24 C ATOM 386 O ILE A 26 3.099 8.273 -6.156 1.00 22.42 O ATOM 387 CB ILE A 26 1.254 5.957 -4.434 1.00 33.41 C ATOM 388 CG1 ILE A 26 0.430 6.375 -5.654 1.00 13.21 C ATOM 389 CG2 ILE A 26 0.437 6.111 -3.160 1.00 13.14 C ATOM 390 CD1 ILE A 26 -0.916 5.692 -5.737 1.00 11.11 C ATOM 0 H ILE A 26 1.626 8.637 -3.957 1.00 30.44 H new ATOM 0 HA ILE A 26 3.306 6.215 -3.824 1.00 12.41 H new ATOM 0 HB ILE A 26 1.526 4.907 -4.545 1.00 33.41 H new ATOM 0 HG12 ILE A 26 0.280 7.454 -5.628 1.00 13.21 H new ATOM 0 HG13 ILE A 26 0.997 6.154 -6.558 1.00 13.21 H new ATOM 0 HG21 ILE A 26 -0.472 5.514 -3.236 1.00 13.14 H new ATOM 0 HG22 ILE A 26 1.024 5.770 -2.308 1.00 13.14 H new ATOM 0 HG23 ILE A 26 0.172 7.159 -3.022 1.00 13.14 H new ATOM 0 HD11 ILE A 26 -1.445 6.036 -6.626 1.00 11.11 H new ATOM 0 HD12 ILE A 26 -0.773 4.613 -5.795 1.00 11.11 H new ATOM 0 HD13 ILE A 26 -1.502 5.934 -4.850 1.00 11.11 H new ATOM 402 N LYS A 27 3.358 6.067 -6.512 1.00 21.23 N ATOM 403 CA LYS A 27 3.832 6.231 -7.881 1.00 32.33 C ATOM 404 C LYS A 27 3.497 5.005 -8.724 1.00 0.14 C ATOM 405 O LYS A 27 3.579 3.871 -8.249 1.00 25.20 O ATOM 406 CB LYS A 27 5.342 6.474 -7.894 1.00 13.52 C ATOM 407 CG LYS A 27 5.960 6.391 -9.279 1.00 13.11 C ATOM 408 CD LYS A 27 5.490 7.531 -10.167 1.00 45.34 C ATOM 409 CE LYS A 27 5.944 8.880 -9.631 1.00 33.02 C ATOM 410 NZ LYS A 27 6.084 9.890 -10.716 1.00 35.42 N ATOM 0 H LYS A 27 3.306 5.098 -6.198 1.00 21.23 H new ATOM 0 HA LYS A 27 3.327 7.095 -8.312 1.00 32.33 H new ATOM 0 HB2 LYS A 27 5.547 7.458 -7.472 1.00 13.52 H new ATOM 0 HB3 LYS A 27 5.825 5.743 -7.246 1.00 13.52 H new ATOM 0 HG2 LYS A 27 7.047 6.417 -9.196 1.00 13.11 H new ATOM 0 HG3 LYS A 27 5.698 5.438 -9.739 1.00 13.11 H new ATOM 0 HD2 LYS A 27 5.877 7.391 -11.176 1.00 45.34 H new ATOM 0 HD3 LYS A 27 4.402 7.514 -10.237 1.00 45.34 H new ATOM 0 HE2 LYS A 27 5.226 9.237 -8.893 1.00 33.02 H new ATOM 0 HE3 LYS A 27 6.898 8.764 -9.118 1.00 33.02 H new ATOM 0 HZ1 LYS A 27 6.395 10.795 -10.310 1.00 35.42 H new ATOM 0 HZ2 LYS A 27 6.788 9.561 -11.408 1.00 35.42 H new ATOM 0 HZ3 LYS A 27 5.167 10.020 -11.190 1.00 35.42 H new ATOM 424 N LYS A 28 3.121 5.237 -9.976 1.00 62.41 N ATOM 425 CA LYS A 28 2.776 4.152 -10.886 1.00 65.23 C ATOM 426 C LYS A 28 3.840 3.059 -10.859 1.00 35.41 C ATOM 427 O LYS A 28 4.972 3.272 -11.287 1.00 3.32 O ATOM 428 CB LYS A 28 2.616 4.686 -12.312 1.00 42.10 C ATOM 429 CG LYS A 28 2.416 3.597 -13.351 1.00 32.14 C ATOM 430 CD LYS A 28 3.080 3.954 -14.669 1.00 42.24 C ATOM 431 CE LYS A 28 4.434 3.275 -14.813 1.00 52.30 C ATOM 432 NZ LYS A 28 5.503 4.242 -15.187 1.00 34.42 N ATOM 0 H LYS A 28 3.047 6.169 -10.385 1.00 62.41 H new ATOM 0 HA LYS A 28 1.830 3.722 -10.556 1.00 65.23 H new ATOM 0 HB2 LYS A 28 1.765 5.366 -12.343 1.00 42.10 H new ATOM 0 HB3 LYS A 28 3.499 5.268 -12.574 1.00 42.10 H new ATOM 0 HG2 LYS A 28 2.826 2.658 -12.979 1.00 32.14 H new ATOM 0 HG3 LYS A 28 1.350 3.438 -13.511 1.00 32.14 H new ATOM 0 HD2 LYS A 28 2.434 3.658 -15.495 1.00 42.24 H new ATOM 0 HD3 LYS A 28 3.205 5.035 -14.734 1.00 42.24 H new ATOM 0 HE2 LYS A 28 4.697 2.788 -13.874 1.00 52.30 H new ATOM 0 HE3 LYS A 28 4.370 2.494 -15.571 1.00 52.30 H new ATOM 0 HZ1 LYS A 28 6.410 3.740 -15.275 1.00 34.42 H new ATOM 0 HZ2 LYS A 28 5.265 4.689 -16.095 1.00 34.42 H new ATOM 0 HZ3 LYS A 28 5.582 4.973 -14.452 1.00 34.42 H new ATOM 446 N ASN A 29 3.466 1.889 -10.351 1.00 74.22 N ATOM 447 CA ASN A 29 4.388 0.762 -10.268 1.00 64.31 C ATOM 448 C ASN A 29 5.339 0.924 -9.086 1.00 31.12 C ATOM 449 O ASN A 29 6.534 0.655 -9.197 1.00 2.22 O ATOM 450 CB ASN A 29 5.188 0.635 -11.566 1.00 24.44 C ATOM 451 CG ASN A 29 5.123 -0.764 -12.149 1.00 12.31 C ATOM 452 OD1 ASN A 29 5.811 -1.674 -11.685 1.00 3.15 O ATOM 453 ND2 ASN A 29 4.295 -0.941 -13.172 1.00 10.52 N ATOM 0 H ASN A 29 2.531 1.697 -9.991 1.00 74.22 H new ATOM 0 HA ASN A 29 3.802 -0.145 -10.119 1.00 64.31 H new ATOM 0 HB2 ASN A 29 4.806 1.348 -12.296 1.00 24.44 H new ATOM 0 HB3 ASN A 29 6.228 0.899 -11.376 1.00 24.44 H new ATOM 0 HD21 ASN A 29 4.210 -1.860 -13.606 1.00 10.52 H new ATOM 0 HD22 ASN A 29 3.744 -0.158 -13.524 1.00 10.52 H new ATOM 460 N GLU A 30 4.798 1.364 -7.954 1.00 32.35 N ATOM 461 CA GLU A 30 5.598 1.561 -6.752 1.00 33.20 C ATOM 462 C GLU A 30 5.219 0.550 -5.673 1.00 63.01 C ATOM 463 O GLU A 30 4.040 0.351 -5.381 1.00 21.50 O ATOM 464 CB GLU A 30 5.416 2.985 -6.218 1.00 5.34 C ATOM 465 CG GLU A 30 6.424 3.366 -5.148 1.00 15.02 C ATOM 466 CD GLU A 30 5.909 4.451 -4.221 1.00 44.43 C ATOM 467 OE1 GLU A 30 6.462 5.570 -4.254 1.00 63.31 O ATOM 468 OE2 GLU A 30 4.954 4.180 -3.463 1.00 64.45 O ATOM 0 H GLU A 30 3.809 1.591 -7.845 1.00 32.35 H new ATOM 0 HA GLU A 30 6.645 1.410 -7.016 1.00 33.20 H new ATOM 0 HB2 GLU A 30 5.495 3.688 -7.047 1.00 5.34 H new ATOM 0 HB3 GLU A 30 4.410 3.085 -5.810 1.00 5.34 H new ATOM 0 HG2 GLU A 30 6.677 2.483 -4.562 1.00 15.02 H new ATOM 0 HG3 GLU A 30 7.343 3.707 -5.625 1.00 15.02 H new ATOM 476 N ARG A 31 6.227 -0.086 -5.086 1.00 44.11 N ATOM 477 CA ARG A 31 6.001 -1.078 -4.042 1.00 30.40 C ATOM 478 C ARG A 31 5.913 -0.414 -2.671 1.00 1.33 C ATOM 479 O ARG A 31 6.728 0.446 -2.333 1.00 32.14 O ATOM 480 CB ARG A 31 7.121 -2.119 -4.046 1.00 14.05 C ATOM 481 CG ARG A 31 7.140 -2.989 -5.292 1.00 14.12 C ATOM 482 CD ARG A 31 5.918 -3.893 -5.359 1.00 51.41 C ATOM 483 NE ARG A 31 6.263 -5.296 -5.145 1.00 10.14 N ATOM 484 CZ ARG A 31 6.313 -5.866 -3.946 1.00 42.42 C ATOM 485 NH1 ARG A 31 6.042 -5.157 -2.860 1.00 33.45 N ATOM 486 NH2 ARG A 31 6.635 -7.148 -3.832 1.00 64.24 N ATOM 0 H ARG A 31 7.209 0.068 -5.316 1.00 44.11 H new ATOM 0 HA ARG A 31 5.053 -1.575 -4.247 1.00 30.40 H new ATOM 0 HB2 ARG A 31 8.080 -1.609 -3.955 1.00 14.05 H new ATOM 0 HB3 ARG A 31 7.015 -2.758 -3.169 1.00 14.05 H new ATOM 0 HG2 ARG A 31 7.175 -2.356 -6.179 1.00 14.12 H new ATOM 0 HG3 ARG A 31 8.045 -3.597 -5.299 1.00 14.12 H new ATOM 0 HD2 ARG A 31 5.193 -3.579 -4.608 1.00 51.41 H new ATOM 0 HD3 ARG A 31 5.438 -3.782 -6.331 1.00 51.41 H new ATOM 0 HE ARG A 31 6.477 -5.870 -5.961 1.00 10.14 H new ATOM 0 HH11 ARG A 31 5.794 -4.171 -2.943 1.00 33.45 H new ATOM 0 HH12 ARG A 31 6.081 -5.597 -1.941 1.00 33.45 H new ATOM 0 HH21 ARG A 31 6.845 -7.697 -4.666 1.00 64.24 H new ATOM 0 HH22 ARG A 31 6.673 -7.584 -2.911 1.00 64.24 H new ATOM 500 N LEU A 32 4.921 -0.818 -1.886 1.00 14.14 N ATOM 501 CA LEU A 32 4.726 -0.262 -0.551 1.00 21.22 C ATOM 502 C LEU A 32 4.398 -1.362 0.454 1.00 32.22 C ATOM 503 O LEU A 32 3.800 -2.379 0.103 1.00 51.24 O ATOM 504 CB LEU A 32 3.605 0.778 -0.569 1.00 73.04 C ATOM 505 CG LEU A 32 3.915 2.085 -1.300 1.00 54.41 C ATOM 506 CD1 LEU A 32 2.632 2.755 -1.764 1.00 21.51 C ATOM 507 CD2 LEU A 32 4.714 3.022 -0.404 1.00 30.03 C ATOM 0 H LEU A 32 4.239 -1.529 -2.150 1.00 14.14 H new ATOM 0 HA LEU A 32 5.655 0.219 -0.245 1.00 21.22 H new ATOM 0 HB2 LEU A 32 2.726 0.327 -1.029 1.00 73.04 H new ATOM 0 HB3 LEU A 32 3.340 1.015 0.461 1.00 73.04 H new ATOM 0 HG LEU A 32 4.517 1.853 -2.178 1.00 54.41 H new ATOM 0 HD11 LEU A 32 2.873 3.683 -2.282 1.00 21.51 H new ATOM 0 HD12 LEU A 32 2.098 2.089 -2.442 1.00 21.51 H new ATOM 0 HD13 LEU A 32 2.003 2.974 -0.901 1.00 21.51 H new ATOM 0 HD21 LEU A 32 4.925 3.947 -0.941 1.00 30.03 H new ATOM 0 HD22 LEU A 32 4.137 3.247 0.493 1.00 30.03 H new ATOM 0 HD23 LEU A 32 5.652 2.544 -0.122 1.00 30.03 H new ATOM 519 N TRP A 33 4.791 -1.149 1.705 1.00 44.20 N ATOM 520 CA TRP A 33 4.537 -2.121 2.761 1.00 31.22 C ATOM 521 C TRP A 33 3.258 -1.780 3.518 1.00 32.12 C ATOM 522 O TRP A 33 3.190 -0.770 4.220 1.00 43.21 O ATOM 523 CB TRP A 33 5.719 -2.173 3.731 1.00 43.25 C ATOM 524 CG TRP A 33 7.022 -2.493 3.061 1.00 33.42 C ATOM 525 CD1 TRP A 33 7.584 -3.728 2.912 1.00 25.14 C ATOM 526 CD2 TRP A 33 7.925 -1.563 2.455 1.00 23.12 C ATOM 527 NE1 TRP A 33 8.782 -3.622 2.248 1.00 3.21 N ATOM 528 CE2 TRP A 33 9.013 -2.305 1.956 1.00 73.22 C ATOM 529 CE3 TRP A 33 7.919 -0.176 2.282 1.00 61.31 C ATOM 530 CZ2 TRP A 33 10.084 -1.704 1.298 1.00 22.44 C ATOM 531 CZ3 TRP A 33 8.982 0.418 1.629 1.00 74.40 C ATOM 532 CH2 TRP A 33 10.052 -0.345 1.144 1.00 72.54 C ATOM 0 H TRP A 33 5.287 -0.312 2.012 1.00 44.20 H new ATOM 0 HA TRP A 33 4.414 -3.100 2.297 1.00 31.22 H new ATOM 0 HB2 TRP A 33 5.806 -1.213 4.239 1.00 43.25 H new ATOM 0 HB3 TRP A 33 5.519 -2.922 4.497 1.00 43.25 H new ATOM 0 HD1 TRP A 33 7.151 -4.652 3.264 1.00 25.14 H new ATOM 0 HE1 TRP A 33 9.399 -4.399 2.011 1.00 3.21 H new ATOM 0 HE3 TRP A 33 7.098 0.421 2.652 1.00 61.31 H new ATOM 0 HZ2 TRP A 33 10.910 -2.290 0.923 1.00 22.44 H new ATOM 0 HZ3 TRP A 33 8.988 1.489 1.490 1.00 74.40 H new ATOM 0 HH2 TRP A 33 10.868 0.150 0.638 1.00 72.54 H new ATOM 543 N LEU A 34 2.245 -2.629 3.373 1.00 42.43 N ATOM 544 CA LEU A 34 0.967 -2.417 4.044 1.00 14.51 C ATOM 545 C LEU A 34 1.084 -2.701 5.538 1.00 32.10 C ATOM 546 O LEU A 34 1.562 -3.760 5.944 1.00 31.24 O ATOM 547 CB LEU A 34 -0.109 -3.310 3.425 1.00 35.23 C ATOM 548 CG LEU A 34 -1.456 -2.642 3.144 1.00 0.20 C ATOM 549 CD1 LEU A 34 -2.461 -3.661 2.630 1.00 0.12 C ATOM 550 CD2 LEU A 34 -1.983 -1.955 4.395 1.00 52.42 C ATOM 0 H LEU A 34 2.284 -3.470 2.797 1.00 42.43 H new ATOM 0 HA LEU A 34 0.683 -1.373 3.913 1.00 14.51 H new ATOM 0 HB2 LEU A 34 0.276 -3.713 2.488 1.00 35.23 H new ATOM 0 HB3 LEU A 34 -0.278 -4.156 4.091 1.00 35.23 H new ATOM 0 HG LEU A 34 -1.310 -1.886 2.373 1.00 0.20 H new ATOM 0 HD11 LEU A 34 -3.413 -3.167 2.436 1.00 0.12 H new ATOM 0 HD12 LEU A 34 -2.088 -4.106 1.707 1.00 0.12 H new ATOM 0 HD13 LEU A 34 -2.603 -4.441 3.378 1.00 0.12 H new ATOM 0 HD21 LEU A 34 -2.942 -1.485 4.176 1.00 52.42 H new ATOM 0 HD22 LEU A 34 -2.113 -2.692 5.188 1.00 52.42 H new ATOM 0 HD23 LEU A 34 -1.272 -1.195 4.719 1.00 52.42 H new ATOM 562 N LEU A 35 0.641 -1.748 6.352 1.00 40.43 N ATOM 563 CA LEU A 35 0.693 -1.896 7.803 1.00 43.25 C ATOM 564 C LEU A 35 -0.710 -2.031 8.386 1.00 2.41 C ATOM 565 O LEU A 35 -0.913 -2.725 9.383 1.00 60.43 O ATOM 566 CB LEU A 35 1.406 -0.698 8.431 1.00 71.40 C ATOM 567 CG LEU A 35 2.861 -0.485 8.010 1.00 33.22 C ATOM 568 CD1 LEU A 35 3.384 0.837 8.550 1.00 52.53 C ATOM 569 CD2 LEU A 35 3.728 -1.640 8.489 1.00 12.43 C ATOM 0 H LEU A 35 0.242 -0.865 6.032 1.00 40.43 H new ATOM 0 HA LEU A 35 1.251 -2.804 8.032 1.00 43.25 H new ATOM 0 HB2 LEU A 35 0.843 0.203 8.187 1.00 71.40 H new ATOM 0 HB3 LEU A 35 1.375 -0.810 9.515 1.00 71.40 H new ATOM 0 HG LEU A 35 2.904 -0.452 6.921 1.00 33.22 H new ATOM 0 HD11 LEU A 35 4.420 0.972 8.241 1.00 52.53 H new ATOM 0 HD12 LEU A 35 2.779 1.655 8.158 1.00 52.53 H new ATOM 0 HD13 LEU A 35 3.328 0.833 9.639 1.00 52.53 H new ATOM 0 HD21 LEU A 35 4.760 -1.472 8.181 1.00 12.43 H new ATOM 0 HD22 LEU A 35 3.680 -1.705 9.576 1.00 12.43 H new ATOM 0 HD23 LEU A 35 3.366 -2.571 8.054 1.00 12.43 H new ATOM 581 N ASP A 36 -1.673 -1.367 7.757 1.00 14.32 N ATOM 582 CA ASP A 36 -3.057 -1.416 8.213 1.00 62.20 C ATOM 583 C ASP A 36 -4.021 -1.268 7.039 1.00 1.43 C ATOM 584 O ASP A 36 -4.121 -0.200 6.436 1.00 51.15 O ATOM 585 CB ASP A 36 -3.317 -0.317 9.243 1.00 73.25 C ATOM 586 CG ASP A 36 -3.583 -0.873 10.629 1.00 21.01 C ATOM 587 OD1 ASP A 36 -3.153 -2.013 10.903 1.00 74.53 O ATOM 588 OD2 ASP A 36 -4.221 -0.168 11.438 1.00 71.43 O ATOM 0 H ASP A 36 -1.521 -0.789 6.931 1.00 14.32 H new ATOM 0 HA ASP A 36 -3.226 -2.387 8.679 1.00 62.20 H new ATOM 0 HB2 ASP A 36 -2.457 0.351 9.282 1.00 73.25 H new ATOM 0 HB3 ASP A 36 -4.171 0.281 8.924 1.00 73.25 H new ATOM 594 N ASP A 37 -4.727 -2.347 6.720 1.00 32.01 N ATOM 595 CA ASP A 37 -5.683 -2.338 5.619 1.00 61.05 C ATOM 596 C ASP A 37 -7.096 -2.616 6.122 1.00 51.14 C ATOM 597 O ASP A 37 -7.886 -3.276 5.448 1.00 41.12 O ATOM 598 CB ASP A 37 -5.290 -3.375 4.565 1.00 54.44 C ATOM 599 CG ASP A 37 -4.907 -4.706 5.179 1.00 41.31 C ATOM 600 OD1 ASP A 37 -5.278 -4.952 6.346 1.00 41.25 O ATOM 601 OD2 ASP A 37 -4.235 -5.505 4.491 1.00 33.41 O ATOM 0 H ASP A 37 -4.655 -3.240 7.209 1.00 32.01 H new ATOM 0 HA ASP A 37 -5.667 -1.347 5.166 1.00 61.05 H new ATOM 0 HB2 ASP A 37 -6.122 -3.522 3.876 1.00 54.44 H new ATOM 0 HB3 ASP A 37 -4.454 -2.994 3.979 1.00 54.44 H new ATOM 607 N SER A 38 -7.405 -2.110 7.311 1.00 31.31 N ATOM 608 CA SER A 38 -8.721 -2.308 7.908 1.00 40.11 C ATOM 609 C SER A 38 -9.548 -1.028 7.838 1.00 43.51 C ATOM 610 O SER A 38 -10.727 -1.055 7.485 1.00 72.23 O ATOM 611 CB SER A 38 -8.581 -2.760 9.362 1.00 31.02 C ATOM 612 OG SER A 38 -9.429 -3.863 9.638 1.00 44.44 O ATOM 0 H SER A 38 -6.762 -1.560 7.880 1.00 31.31 H new ATOM 0 HA SER A 38 -9.237 -3.084 7.342 1.00 40.11 H new ATOM 0 HB2 SER A 38 -7.545 -3.034 9.563 1.00 31.02 H new ATOM 0 HB3 SER A 38 -8.826 -1.933 10.028 1.00 31.02 H new ATOM 0 HG SER A 38 -9.319 -4.134 10.573 1.00 44.44 H new ATOM 618 N LYS A 39 -8.921 0.093 8.177 1.00 2.41 N ATOM 619 CA LYS A 39 -9.595 1.385 8.152 1.00 14.23 C ATOM 620 C LYS A 39 -9.830 1.849 6.719 1.00 24.51 C ATOM 621 O LYS A 39 -9.086 1.485 5.809 1.00 63.32 O ATOM 622 CB LYS A 39 -8.770 2.429 8.909 1.00 62.14 C ATOM 623 CG LYS A 39 -8.926 2.352 10.417 1.00 23.31 C ATOM 624 CD LYS A 39 -8.237 1.124 10.986 1.00 15.44 C ATOM 625 CE LYS A 39 -8.650 0.871 12.428 1.00 11.12 C ATOM 626 NZ LYS A 39 -9.119 -0.527 12.634 1.00 62.12 N ATOM 0 H LYS A 39 -7.946 0.133 8.473 1.00 2.41 H new ATOM 0 HA LYS A 39 -10.562 1.271 8.641 1.00 14.23 H new ATOM 0 HB2 LYS A 39 -7.718 2.302 8.654 1.00 62.14 H new ATOM 0 HB3 LYS A 39 -9.062 3.424 8.573 1.00 62.14 H new ATOM 0 HG2 LYS A 39 -8.508 3.249 10.873 1.00 23.31 H new ATOM 0 HG3 LYS A 39 -9.985 2.328 10.673 1.00 23.31 H new ATOM 0 HD2 LYS A 39 -8.483 0.253 10.378 1.00 15.44 H new ATOM 0 HD3 LYS A 39 -7.156 1.255 10.934 1.00 15.44 H new ATOM 0 HE2 LYS A 39 -7.806 1.072 13.088 1.00 11.12 H new ATOM 0 HE3 LYS A 39 -9.444 1.565 12.705 1.00 11.12 H new ATOM 0 HZ1 LYS A 39 -9.391 -0.659 13.629 1.00 62.12 H new ATOM 0 HZ2 LYS A 39 -9.940 -0.711 12.023 1.00 62.12 H new ATOM 0 HZ3 LYS A 39 -8.354 -1.189 12.394 1.00 62.12 H new ATOM 640 N SER A 40 -10.869 2.655 6.526 1.00 64.52 N ATOM 641 CA SER A 40 -11.204 3.167 5.201 1.00 71.14 C ATOM 642 C SER A 40 -9.942 3.416 4.381 1.00 64.11 C ATOM 643 O SER A 40 -9.809 2.918 3.262 1.00 53.32 O ATOM 644 CB SER A 40 -12.012 4.461 5.321 1.00 1.31 C ATOM 645 OG SER A 40 -12.779 4.693 4.152 1.00 53.21 O ATOM 0 H SER A 40 -11.493 2.968 7.269 1.00 64.52 H new ATOM 0 HA SER A 40 -11.807 2.417 4.689 1.00 71.14 H new ATOM 0 HB2 SER A 40 -12.671 4.403 6.187 1.00 1.31 H new ATOM 0 HB3 SER A 40 -11.337 5.300 5.490 1.00 1.31 H new ATOM 0 HG SER A 40 -13.287 5.525 4.254 1.00 53.21 H new ATOM 651 N TRP A 41 -9.021 4.188 4.944 1.00 41.23 N ATOM 652 CA TRP A 41 -7.769 4.504 4.265 1.00 25.00 C ATOM 653 C TRP A 41 -6.707 3.451 4.564 1.00 63.34 C ATOM 654 O TRP A 41 -6.362 3.217 5.722 1.00 61.43 O ATOM 655 CB TRP A 41 -7.269 5.885 4.688 1.00 54.34 C ATOM 656 CG TRP A 41 -8.011 7.013 4.035 1.00 2.32 C ATOM 657 CD1 TRP A 41 -9.308 7.378 4.258 1.00 21.04 C ATOM 658 CD2 TRP A 41 -7.500 7.919 3.052 1.00 23.33 C ATOM 659 NE1 TRP A 41 -9.634 8.456 3.471 1.00 34.04 N ATOM 660 CE2 TRP A 41 -8.542 8.807 2.724 1.00 63.15 C ATOM 661 CE3 TRP A 41 -6.264 8.067 2.417 1.00 2.24 C ATOM 662 CZ2 TRP A 41 -8.384 9.827 1.789 1.00 70.23 C ATOM 663 CZ3 TRP A 41 -6.108 9.079 1.490 1.00 25.21 C ATOM 664 CH2 TRP A 41 -7.163 9.949 1.183 1.00 53.55 C ATOM 0 H TRP A 41 -9.117 4.607 5.869 1.00 41.23 H new ATOM 0 HA TRP A 41 -7.958 4.508 3.192 1.00 25.00 H new ATOM 0 HB2 TRP A 41 -7.358 5.980 5.770 1.00 54.34 H new ATOM 0 HB3 TRP A 41 -6.209 5.969 4.447 1.00 54.34 H new ATOM 0 HD1 TRP A 41 -9.978 6.891 4.951 1.00 21.04 H new ATOM 0 HE1 TRP A 41 -10.542 8.920 3.447 1.00 34.04 H new ATOM 0 HE3 TRP A 41 -5.445 7.402 2.647 1.00 2.24 H new ATOM 0 HZ2 TRP A 41 -9.196 10.498 1.551 1.00 70.23 H new ATOM 0 HZ3 TRP A 41 -5.157 9.202 0.993 1.00 25.21 H new ATOM 0 HH2 TRP A 41 -7.009 10.731 0.454 1.00 53.55 H new ATOM 675 N TRP A 42 -6.193 2.822 3.514 1.00 3.33 N ATOM 676 CA TRP A 42 -5.169 1.794 3.666 1.00 41.32 C ATOM 677 C TRP A 42 -3.821 2.416 4.013 1.00 10.15 C ATOM 678 O TRP A 42 -3.181 3.043 3.170 1.00 74.55 O ATOM 679 CB TRP A 42 -5.049 0.971 2.381 1.00 12.43 C ATOM 680 CG TRP A 42 -6.011 -0.176 2.320 1.00 24.42 C ATOM 681 CD1 TRP A 42 -7.218 -0.269 2.953 1.00 32.14 C ATOM 682 CD2 TRP A 42 -5.847 -1.394 1.584 1.00 74.20 C ATOM 683 NE1 TRP A 42 -7.814 -1.472 2.656 1.00 53.50 N ATOM 684 CE2 TRP A 42 -6.992 -2.180 1.818 1.00 71.42 C ATOM 685 CE3 TRP A 42 -4.844 -1.897 0.751 1.00 32.11 C ATOM 686 CZ2 TRP A 42 -7.160 -3.439 1.248 1.00 62.43 C ATOM 687 CZ3 TRP A 42 -5.012 -3.147 0.186 1.00 52.11 C ATOM 688 CH2 TRP A 42 -6.163 -3.906 0.436 1.00 62.43 C ATOM 0 H TRP A 42 -6.468 3.005 2.549 1.00 3.33 H new ATOM 0 HA TRP A 42 -5.467 1.138 4.484 1.00 41.32 H new ATOM 0 HB2 TRP A 42 -5.216 1.623 1.523 1.00 12.43 H new ATOM 0 HB3 TRP A 42 -4.032 0.588 2.297 1.00 12.43 H new ATOM 0 HD1 TRP A 42 -7.642 0.491 3.593 1.00 32.14 H new ATOM 0 HE1 TRP A 42 -8.720 -1.786 3.003 1.00 53.50 H new ATOM 0 HE3 TRP A 42 -3.953 -1.319 0.552 1.00 32.11 H new ATOM 0 HZ2 TRP A 42 -8.046 -4.026 1.440 1.00 62.43 H new ATOM 0 HZ3 TRP A 42 -4.243 -3.546 -0.459 1.00 52.11 H new ATOM 0 HH2 TRP A 42 -6.265 -4.879 -0.021 1.00 62.43 H new ATOM 699 N ARG A 43 -3.395 2.235 5.260 1.00 65.30 N ATOM 700 CA ARG A 43 -2.122 2.780 5.718 1.00 21.42 C ATOM 701 C ARG A 43 -0.959 1.910 5.250 1.00 31.51 C ATOM 702 O ARG A 43 -0.866 0.735 5.607 1.00 73.14 O ATOM 703 CB ARG A 43 -2.111 2.889 7.243 1.00 33.24 C ATOM 704 CG ARG A 43 -0.770 3.322 7.813 1.00 11.01 C ATOM 705 CD ARG A 43 -0.706 3.102 9.316 1.00 51.03 C ATOM 706 NE ARG A 43 -0.581 4.360 10.049 1.00 43.54 N ATOM 707 CZ ARG A 43 -0.761 4.468 11.360 1.00 24.01 C ATOM 708 NH1 ARG A 43 -1.074 3.400 12.080 1.00 43.51 N ATOM 709 NH2 ARG A 43 -0.629 5.648 11.954 1.00 23.13 N ATOM 0 H ARG A 43 -3.912 1.716 5.970 1.00 65.30 H new ATOM 0 HA ARG A 43 -2.004 3.775 5.288 1.00 21.42 H new ATOM 0 HB2 ARG A 43 -2.875 3.601 7.553 1.00 33.24 H new ATOM 0 HB3 ARG A 43 -2.383 1.924 7.670 1.00 33.24 H new ATOM 0 HG2 ARG A 43 0.030 2.763 7.328 1.00 11.01 H new ATOM 0 HG3 ARG A 43 -0.602 4.376 7.591 1.00 11.01 H new ATOM 0 HD2 ARG A 43 -1.604 2.579 9.644 1.00 51.03 H new ATOM 0 HD3 ARG A 43 0.142 2.459 9.552 1.00 51.03 H new ATOM 0 HE ARG A 43 -0.342 5.202 9.524 1.00 43.54 H new ATOM 0 HH11 ARG A 43 -1.177 2.492 11.627 1.00 43.51 H new ATOM 0 HH12 ARG A 43 -1.212 3.486 13.087 1.00 43.51 H new ATOM 0 HH21 ARG A 43 -0.389 6.472 11.403 1.00 23.13 H new ATOM 0 HH22 ARG A 43 -0.767 5.730 12.961 1.00 23.13 H new ATOM 723 N VAL A 44 -0.074 2.495 4.450 1.00 50.14 N ATOM 724 CA VAL A 44 1.084 1.775 3.934 1.00 70.22 C ATOM 725 C VAL A 44 2.379 2.506 4.266 1.00 54.31 C ATOM 726 O VAL A 44 2.359 3.656 4.706 1.00 12.13 O ATOM 727 CB VAL A 44 0.992 1.583 2.409 1.00 42.23 C ATOM 728 CG1 VAL A 44 -0.350 0.978 2.027 1.00 64.43 C ATOM 729 CG2 VAL A 44 1.212 2.906 1.692 1.00 72.13 C ATOM 0 H VAL A 44 -0.137 3.466 4.145 1.00 50.14 H new ATOM 0 HA VAL A 44 1.089 0.797 4.416 1.00 70.22 H new ATOM 0 HB VAL A 44 1.776 0.892 2.099 1.00 42.23 H new ATOM 0 HG11 VAL A 44 -0.397 0.850 0.946 1.00 64.43 H new ATOM 0 HG12 VAL A 44 -0.464 0.009 2.513 1.00 64.43 H new ATOM 0 HG13 VAL A 44 -1.153 1.641 2.349 1.00 64.43 H new ATOM 0 HG21 VAL A 44 1.144 2.752 0.615 1.00 72.13 H new ATOM 0 HG22 VAL A 44 0.451 3.621 2.005 1.00 72.13 H new ATOM 0 HG23 VAL A 44 2.199 3.295 1.941 1.00 72.13 H new ATOM 739 N ARG A 45 3.505 1.833 4.052 1.00 60.34 N ATOM 740 CA ARG A 45 4.811 2.419 4.329 1.00 11.11 C ATOM 741 C ARG A 45 5.559 2.716 3.033 1.00 14.12 C ATOM 742 O ARG A 45 5.286 2.114 1.995 1.00 41.05 O ATOM 743 CB ARG A 45 5.640 1.479 5.205 1.00 32.24 C ATOM 744 CG ARG A 45 6.731 2.185 5.993 1.00 33.00 C ATOM 745 CD ARG A 45 7.759 1.199 6.528 1.00 24.53 C ATOM 746 NE ARG A 45 8.964 1.164 5.704 1.00 51.31 N ATOM 747 CZ ARG A 45 9.977 0.333 5.918 1.00 0.11 C ATOM 748 NH1 ARG A 45 9.930 -0.529 6.925 1.00 70.01 N ATOM 749 NH2 ARG A 45 11.040 0.361 5.124 1.00 73.11 N ATOM 0 H ARG A 45 3.539 0.881 3.687 1.00 60.34 H new ATOM 0 HA ARG A 45 4.655 3.357 4.862 1.00 11.11 H new ATOM 0 HB2 ARG A 45 4.977 0.964 5.900 1.00 32.24 H new ATOM 0 HB3 ARG A 45 6.095 0.715 4.574 1.00 32.24 H new ATOM 0 HG2 ARG A 45 7.226 2.918 5.355 1.00 33.00 H new ATOM 0 HG3 ARG A 45 6.285 2.734 6.823 1.00 33.00 H new ATOM 0 HD2 ARG A 45 8.026 1.472 7.549 1.00 24.53 H new ATOM 0 HD3 ARG A 45 7.319 0.203 6.569 1.00 24.53 H new ATOM 0 HE ARG A 45 9.031 1.814 4.921 1.00 51.31 H new ATOM 0 HH11 ARG A 45 9.114 -0.554 7.537 1.00 70.01 H new ATOM 0 HH12 ARG A 45 10.709 -1.166 7.087 1.00 70.01 H new ATOM 0 HH21 ARG A 45 11.080 1.022 4.348 1.00 73.11 H new ATOM 0 HH22 ARG A 45 11.817 -0.278 5.290 1.00 73.11 H new ATOM 763 N ASN A 46 6.504 3.648 3.102 1.00 52.31 N ATOM 764 CA ASN A 46 7.293 4.026 1.934 1.00 20.24 C ATOM 765 C ASN A 46 8.773 3.730 2.157 1.00 71.32 C ATOM 766 O ASN A 46 9.221 3.580 3.293 1.00 11.25 O ATOM 767 CB ASN A 46 7.099 5.510 1.621 1.00 74.44 C ATOM 768 CG ASN A 46 7.411 5.842 0.174 1.00 23.04 C ATOM 769 OD1 ASN A 46 8.464 5.473 -0.345 1.00 61.15 O ATOM 770 ND2 ASN A 46 6.493 6.541 -0.484 1.00 1.22 N ATOM 0 H ASN A 46 6.742 4.156 3.954 1.00 52.31 H new ATOM 0 HA ASN A 46 6.947 3.435 1.086 1.00 20.24 H new ATOM 0 HB2 ASN A 46 6.070 5.794 1.842 1.00 74.44 H new ATOM 0 HB3 ASN A 46 7.740 6.103 2.273 1.00 74.44 H new ATOM 0 HD21 ASN A 46 6.647 6.793 -1.460 1.00 1.22 H new ATOM 0 HD22 ASN A 46 5.634 6.826 -0.013 1.00 1.22 H new ATOM 777 N SER A 47 9.525 3.648 1.065 1.00 41.23 N ATOM 778 CA SER A 47 10.954 3.368 1.141 1.00 41.11 C ATOM 779 C SER A 47 11.664 4.394 2.019 1.00 70.12 C ATOM 780 O SER A 47 12.720 4.117 2.585 1.00 71.13 O ATOM 781 CB SER A 47 11.570 3.365 -0.260 1.00 62.14 C ATOM 782 OG SER A 47 11.483 4.647 -0.857 1.00 53.23 O ATOM 0 H SER A 47 9.169 3.771 0.117 1.00 41.23 H new ATOM 0 HA SER A 47 11.082 2.383 1.589 1.00 41.11 H new ATOM 0 HB2 SER A 47 12.614 3.058 -0.201 1.00 62.14 H new ATOM 0 HB3 SER A 47 11.057 2.634 -0.885 1.00 62.14 H new ATOM 0 HG SER A 47 10.562 4.975 -0.795 1.00 53.23 H new ATOM 788 N MET A 48 11.074 5.581 2.126 1.00 45.40 N ATOM 789 CA MET A 48 11.648 6.648 2.935 1.00 12.21 C ATOM 790 C MET A 48 11.369 6.418 4.417 1.00 21.50 C ATOM 791 O MET A 48 11.608 7.294 5.247 1.00 0.10 O ATOM 792 CB MET A 48 11.086 8.004 2.503 1.00 61.14 C ATOM 793 CG MET A 48 11.794 8.599 1.298 1.00 64.25 C ATOM 794 SD MET A 48 13.084 9.772 1.759 1.00 11.41 S ATOM 795 CE MET A 48 14.423 8.655 2.173 1.00 60.33 C ATOM 0 H MET A 48 10.199 5.827 1.662 1.00 45.40 H new ATOM 0 HA MET A 48 12.727 6.645 2.782 1.00 12.21 H new ATOM 0 HB2 MET A 48 10.026 7.892 2.273 1.00 61.14 H new ATOM 0 HB3 MET A 48 11.159 8.701 3.338 1.00 61.14 H new ATOM 0 HG2 MET A 48 12.233 7.796 0.706 1.00 64.25 H new ATOM 0 HG3 MET A 48 11.063 9.100 0.663 1.00 64.25 H new ATOM 0 HE1 MET A 48 15.374 9.183 2.098 1.00 60.33 H new ATOM 0 HE2 MET A 48 14.290 8.290 3.191 1.00 60.33 H new ATOM 0 HE3 MET A 48 14.420 7.812 1.482 1.00 60.33 H new ATOM 805 N ASN A 49 10.860 5.233 4.741 1.00 33.20 N ATOM 806 CA ASN A 49 10.547 4.889 6.123 1.00 21.42 C ATOM 807 C ASN A 49 9.292 5.619 6.595 1.00 12.50 C ATOM 808 O ASN A 49 8.825 5.413 7.716 1.00 12.54 O ATOM 809 CB ASN A 49 11.725 5.233 7.037 1.00 72.25 C ATOM 810 CG ASN A 49 11.338 6.196 8.142 1.00 73.33 C ATOM 811 OD1 ASN A 49 11.494 5.895 9.326 1.00 45.14 O ATOM 812 ND2 ASN A 49 10.828 7.362 7.760 1.00 2.54 N ATOM 0 H ASN A 49 10.656 4.496 4.066 1.00 33.20 H new ATOM 0 HA ASN A 49 10.361 3.816 6.170 1.00 21.42 H new ATOM 0 HB2 ASN A 49 12.118 4.317 7.478 1.00 72.25 H new ATOM 0 HB3 ASN A 49 12.527 5.670 6.442 1.00 72.25 H new ATOM 0 HD21 ASN A 49 10.548 8.050 8.459 1.00 2.54 H new ATOM 0 HD22 ASN A 49 10.717 7.569 6.768 1.00 2.54 H new ATOM 819 N LYS A 50 8.752 6.472 5.733 1.00 31.42 N ATOM 820 CA LYS A 50 7.551 7.232 6.059 1.00 72.12 C ATOM 821 C LYS A 50 6.296 6.404 5.799 1.00 53.10 C ATOM 822 O LYS A 50 6.225 5.654 4.825 1.00 11.32 O ATOM 823 CB LYS A 50 7.501 8.523 5.240 1.00 73.11 C ATOM 824 CG LYS A 50 8.805 9.304 5.257 1.00 64.40 C ATOM 825 CD LYS A 50 8.984 10.117 3.985 1.00 20.42 C ATOM 826 CE LYS A 50 10.146 11.090 4.105 1.00 51.24 C ATOM 827 NZ LYS A 50 9.828 12.411 3.495 1.00 42.43 N ATOM 0 H LYS A 50 9.127 6.655 4.802 1.00 31.42 H new ATOM 0 HA LYS A 50 7.587 7.483 7.119 1.00 72.12 H new ATOM 0 HB2 LYS A 50 7.246 8.280 4.209 1.00 73.11 H new ATOM 0 HB3 LYS A 50 6.702 9.157 5.625 1.00 73.11 H new ATOM 0 HG2 LYS A 50 8.821 9.969 6.120 1.00 64.40 H new ATOM 0 HG3 LYS A 50 9.642 8.615 5.370 1.00 64.40 H new ATOM 0 HD2 LYS A 50 9.156 9.445 3.144 1.00 20.42 H new ATOM 0 HD3 LYS A 50 8.068 10.667 3.772 1.00 20.42 H new ATOM 0 HE2 LYS A 50 10.398 11.227 5.157 1.00 51.24 H new ATOM 0 HE3 LYS A 50 11.025 10.668 3.619 1.00 51.24 H new ATOM 0 HZ1 LYS A 50 10.645 13.046 3.597 1.00 42.43 H new ATOM 0 HZ2 LYS A 50 9.612 12.284 2.486 1.00 42.43 H new ATOM 0 HZ3 LYS A 50 9.005 12.826 3.976 1.00 42.43 H new ATOM 841 N THR A 51 5.306 6.547 6.675 1.00 72.10 N ATOM 842 CA THR A 51 4.054 5.814 6.540 1.00 2.42 C ATOM 843 C THR A 51 2.860 6.761 6.526 1.00 45.31 C ATOM 844 O THR A 51 2.622 7.489 7.488 1.00 0.04 O ATOM 845 CB THR A 51 3.874 4.795 7.681 1.00 61.41 C ATOM 846 OG1 THR A 51 5.140 4.234 8.042 1.00 54.24 O ATOM 847 CG2 THR A 51 2.921 3.684 7.268 1.00 33.44 C ATOM 0 H THR A 51 5.348 7.164 7.486 1.00 72.10 H new ATOM 0 HA THR A 51 4.101 5.281 5.591 1.00 2.42 H new ATOM 0 HB THR A 51 3.450 5.316 8.540 1.00 61.41 H new ATOM 0 HG1 THR A 51 5.016 3.589 8.769 1.00 54.24 H new ATOM 0 HG21 THR A 51 2.809 2.976 8.089 1.00 33.44 H new ATOM 0 HG22 THR A 51 1.949 4.111 7.022 1.00 33.44 H new ATOM 0 HG23 THR A 51 3.321 3.167 6.396 1.00 33.44 H new ATOM 855 N GLY A 52 2.112 6.747 5.427 1.00 25.34 N ATOM 856 CA GLY A 52 0.950 7.610 5.309 1.00 11.24 C ATOM 857 C GLY A 52 -0.292 6.854 4.881 1.00 62.13 C ATOM 858 O GLY A 52 -0.201 5.766 4.312 1.00 52.43 O ATOM 0 H GLY A 52 2.289 6.154 4.616 1.00 25.34 H new ATOM 0 HA2 GLY A 52 0.764 8.096 6.267 1.00 11.24 H new ATOM 0 HA3 GLY A 52 1.159 8.399 4.586 1.00 11.24 H new ATOM 862 N PHE A 53 -1.457 7.431 5.155 1.00 62.41 N ATOM 863 CA PHE A 53 -2.724 6.804 4.796 1.00 63.11 C ATOM 864 C PHE A 53 -3.031 7.007 3.315 1.00 54.13 C ATOM 865 O PHE A 53 -3.000 8.130 2.811 1.00 42.23 O ATOM 866 CB PHE A 53 -3.860 7.375 5.647 1.00 45.43 C ATOM 867 CG PHE A 53 -4.179 6.544 6.856 1.00 1.42 C ATOM 868 CD1 PHE A 53 -4.742 5.286 6.719 1.00 34.33 C ATOM 869 CD2 PHE A 53 -3.914 7.020 8.130 1.00 61.41 C ATOM 870 CE1 PHE A 53 -5.038 4.519 7.831 1.00 44.11 C ATOM 871 CE2 PHE A 53 -4.207 6.258 9.246 1.00 40.24 C ATOM 872 CZ PHE A 53 -4.768 5.006 9.095 1.00 22.34 C ATOM 0 H PHE A 53 -1.550 8.332 5.624 1.00 62.41 H new ATOM 0 HA PHE A 53 -2.638 5.734 4.988 1.00 63.11 H new ATOM 0 HB2 PHE A 53 -3.592 8.382 5.968 1.00 45.43 H new ATOM 0 HB3 PHE A 53 -4.755 7.465 5.031 1.00 45.43 H new ATOM 0 HD1 PHE A 53 -4.952 4.900 5.733 1.00 34.33 H new ATOM 0 HD2 PHE A 53 -3.473 7.998 8.253 1.00 61.41 H new ATOM 0 HE1 PHE A 53 -5.480 3.541 7.711 1.00 44.11 H new ATOM 0 HE2 PHE A 53 -3.997 6.642 10.234 1.00 40.24 H new ATOM 0 HZ PHE A 53 -4.996 4.407 9.965 1.00 22.34 H new ATOM 882 N VAL A 54 -3.328 5.912 2.622 1.00 50.23 N ATOM 883 CA VAL A 54 -3.641 5.968 1.199 1.00 73.32 C ATOM 884 C VAL A 54 -4.834 5.079 0.864 1.00 41.35 C ATOM 885 O VAL A 54 -5.093 4.072 1.522 1.00 41.12 O ATOM 886 CB VAL A 54 -2.436 5.538 0.341 1.00 73.34 C ATOM 887 CG1 VAL A 54 -1.216 6.386 0.670 1.00 23.52 C ATOM 888 CG2 VAL A 54 -2.139 4.060 0.545 1.00 64.14 C ATOM 0 H VAL A 54 -3.358 4.975 3.023 1.00 50.23 H new ATOM 0 HA VAL A 54 -3.888 7.005 0.970 1.00 73.32 H new ATOM 0 HB VAL A 54 -2.684 5.694 -0.709 1.00 73.34 H new ATOM 0 HG11 VAL A 54 -0.375 6.068 0.054 1.00 23.52 H new ATOM 0 HG12 VAL A 54 -1.437 7.434 0.469 1.00 23.52 H new ATOM 0 HG13 VAL A 54 -0.961 6.264 1.723 1.00 23.52 H new ATOM 0 HG21 VAL A 54 -1.285 3.772 -0.068 1.00 64.14 H new ATOM 0 HG22 VAL A 54 -1.910 3.876 1.595 1.00 64.14 H new ATOM 0 HG23 VAL A 54 -3.009 3.471 0.255 1.00 64.14 H new ATOM 898 N PRO A 55 -5.576 5.459 -0.186 1.00 24.43 N ATOM 899 CA PRO A 55 -6.754 4.709 -0.634 1.00 43.21 C ATOM 900 C PRO A 55 -6.384 3.367 -1.257 1.00 21.23 C ATOM 901 O PRO A 55 -5.360 3.245 -1.930 1.00 64.20 O ATOM 902 CB PRO A 55 -7.383 5.630 -1.684 1.00 61.03 C ATOM 903 CG PRO A 55 -6.251 6.459 -2.187 1.00 31.44 C ATOM 904 CD PRO A 55 -5.325 6.648 -1.017 1.00 34.50 C ATOM 0 HA PRO A 55 -7.420 4.465 0.193 1.00 43.21 H new ATOM 0 HB2 PRO A 55 -7.842 5.057 -2.489 1.00 61.03 H new ATOM 0 HB3 PRO A 55 -8.166 6.251 -1.248 1.00 61.03 H new ATOM 0 HG2 PRO A 55 -5.741 5.963 -3.013 1.00 31.44 H new ATOM 0 HG3 PRO A 55 -6.607 7.419 -2.562 1.00 31.44 H new ATOM 0 HD2 PRO A 55 -4.284 6.704 -1.334 1.00 34.50 H new ATOM 0 HD3 PRO A 55 -5.543 7.569 -0.477 1.00 34.50 H new ATOM 912 N SER A 56 -7.224 2.362 -1.028 1.00 52.34 N ATOM 913 CA SER A 56 -6.982 1.027 -1.563 1.00 40.12 C ATOM 914 C SER A 56 -7.400 0.946 -3.028 1.00 45.03 C ATOM 915 O SER A 56 -7.489 -0.140 -3.601 1.00 75.52 O ATOM 916 CB SER A 56 -7.743 -0.018 -0.745 1.00 42.42 C ATOM 917 OG SER A 56 -9.141 0.109 -0.929 1.00 71.51 O ATOM 0 H SER A 56 -8.077 2.447 -0.476 1.00 52.34 H new ATOM 0 HA SER A 56 -5.913 0.823 -1.496 1.00 40.12 H new ATOM 0 HB2 SER A 56 -7.424 -1.018 -1.040 1.00 42.42 H new ATOM 0 HB3 SER A 56 -7.500 0.096 0.312 1.00 42.42 H new ATOM 0 HG SER A 56 -9.604 -0.571 -0.397 1.00 71.51 H new ATOM 923 N ASN A 57 -7.656 2.104 -3.629 1.00 40.22 N ATOM 924 CA ASN A 57 -8.066 2.165 -5.027 1.00 44.55 C ATOM 925 C ASN A 57 -6.858 2.368 -5.939 1.00 24.34 C ATOM 926 O ASN A 57 -6.916 2.080 -7.135 1.00 45.43 O ATOM 927 CB ASN A 57 -9.072 3.299 -5.236 1.00 23.12 C ATOM 928 CG ASN A 57 -10.502 2.797 -5.294 1.00 24.21 C ATOM 929 OD1 ASN A 57 -10.961 2.090 -4.398 1.00 13.25 O ATOM 930 ND2 ASN A 57 -11.215 3.162 -6.355 1.00 14.01 N ATOM 0 H ASN A 57 -7.587 3.012 -3.170 1.00 40.22 H new ATOM 0 HA ASN A 57 -8.539 1.217 -5.283 1.00 44.55 H new ATOM 0 HB2 ASN A 57 -8.976 4.021 -4.425 1.00 23.12 H new ATOM 0 HB3 ASN A 57 -8.836 3.825 -6.161 1.00 23.12 H new ATOM 0 HD21 ASN A 57 -12.183 2.855 -6.449 1.00 14.01 H new ATOM 0 HD22 ASN A 57 -10.794 3.750 -7.075 1.00 14.01 H new ATOM 937 N TYR A 58 -5.768 2.865 -5.367 1.00 1.34 N ATOM 938 CA TYR A 58 -4.548 3.107 -6.127 1.00 61.11 C ATOM 939 C TYR A 58 -3.516 2.015 -5.865 1.00 34.34 C ATOM 940 O TYR A 58 -2.563 1.850 -6.625 1.00 5.42 O ATOM 941 CB TYR A 58 -3.963 4.474 -5.770 1.00 51.01 C ATOM 942 CG TYR A 58 -4.800 5.637 -6.256 1.00 13.24 C ATOM 943 CD1 TYR A 58 -6.136 5.756 -5.892 1.00 61.33 C ATOM 944 CD2 TYR A 58 -4.254 6.617 -7.075 1.00 25.32 C ATOM 945 CE1 TYR A 58 -6.905 6.815 -6.334 1.00 55.53 C ATOM 946 CE2 TYR A 58 -5.015 7.680 -7.520 1.00 63.43 C ATOM 947 CZ TYR A 58 -6.340 7.776 -7.147 1.00 44.52 C ATOM 948 OH TYR A 58 -7.101 8.833 -7.588 1.00 42.21 O ATOM 0 H TYR A 58 -5.704 3.108 -4.379 1.00 1.34 H new ATOM 0 HA TYR A 58 -4.802 3.093 -7.187 1.00 61.11 H new ATOM 0 HB2 TYR A 58 -3.855 4.542 -4.687 1.00 51.01 H new ATOM 0 HB3 TYR A 58 -2.963 4.554 -6.196 1.00 51.01 H new ATOM 0 HD1 TYR A 58 -6.581 5.008 -5.253 1.00 61.33 H new ATOM 0 HD2 TYR A 58 -3.217 6.547 -7.369 1.00 25.32 H new ATOM 0 HE1 TYR A 58 -7.943 6.890 -6.045 1.00 55.53 H new ATOM 0 HE2 TYR A 58 -4.575 8.433 -8.157 1.00 63.43 H new ATOM 0 HH TYR A 58 -6.552 9.419 -8.150 1.00 42.21 H new ATOM 958 N VAL A 59 -3.714 1.271 -4.781 1.00 51.12 N ATOM 959 CA VAL A 59 -2.803 0.193 -4.417 1.00 11.10 C ATOM 960 C VAL A 59 -3.525 -1.149 -4.382 1.00 14.00 C ATOM 961 O VAL A 59 -4.750 -1.208 -4.479 1.00 54.12 O ATOM 962 CB VAL A 59 -2.151 0.449 -3.044 1.00 60.13 C ATOM 963 CG1 VAL A 59 -1.432 1.789 -3.036 1.00 35.11 C ATOM 964 CG2 VAL A 59 -3.194 0.386 -1.939 1.00 60.24 C ATOM 0 H VAL A 59 -4.497 1.396 -4.140 1.00 51.12 H new ATOM 0 HA VAL A 59 -2.026 0.164 -5.181 1.00 11.10 H new ATOM 0 HB VAL A 59 -1.413 -0.332 -2.860 1.00 60.13 H new ATOM 0 HG11 VAL A 59 -0.978 1.952 -2.059 1.00 35.11 H new ATOM 0 HG12 VAL A 59 -0.656 1.790 -3.801 1.00 35.11 H new ATOM 0 HG13 VAL A 59 -2.146 2.586 -3.242 1.00 35.11 H new ATOM 0 HG21 VAL A 59 -2.716 0.569 -0.977 1.00 60.24 H new ATOM 0 HG22 VAL A 59 -3.957 1.144 -2.115 1.00 60.24 H new ATOM 0 HG23 VAL A 59 -3.658 -0.600 -1.932 1.00 60.24 H new ATOM 974 N GLU A 60 -2.756 -2.224 -4.243 1.00 12.35 N ATOM 975 CA GLU A 60 -3.323 -3.567 -4.196 1.00 21.32 C ATOM 976 C GLU A 60 -2.310 -4.568 -3.647 1.00 63.24 C ATOM 977 O GLU A 60 -1.120 -4.493 -3.955 1.00 24.05 O ATOM 978 CB GLU A 60 -3.782 -4.000 -5.590 1.00 11.14 C ATOM 979 CG GLU A 60 -5.005 -4.902 -5.576 1.00 42.12 C ATOM 980 CD GLU A 60 -5.065 -5.823 -6.780 1.00 52.44 C ATOM 981 OE1 GLU A 60 -5.075 -7.056 -6.583 1.00 50.52 O ATOM 982 OE2 GLU A 60 -5.102 -5.310 -7.917 1.00 41.32 O ATOM 0 H GLU A 60 -1.740 -2.192 -4.161 1.00 12.35 H new ATOM 0 HA GLU A 60 -4.184 -3.546 -3.528 1.00 21.32 H new ATOM 0 HB2 GLU A 60 -4.003 -3.112 -6.183 1.00 11.14 H new ATOM 0 HB3 GLU A 60 -2.963 -4.520 -6.088 1.00 11.14 H new ATOM 0 HG2 GLU A 60 -5.000 -5.501 -4.665 1.00 42.12 H new ATOM 0 HG3 GLU A 60 -5.905 -4.287 -5.548 1.00 42.12 H new ATOM 990 N ARG A 61 -2.791 -5.501 -2.832 1.00 42.40 N ATOM 991 CA ARG A 61 -1.927 -6.515 -2.240 1.00 21.12 C ATOM 992 C ARG A 61 -1.168 -7.282 -3.319 1.00 54.11 C ATOM 993 O ARG A 61 -1.698 -7.545 -4.398 1.00 11.14 O ATOM 994 CB ARG A 61 -2.752 -7.488 -1.395 1.00 73.43 C ATOM 995 CG ARG A 61 -3.990 -8.012 -2.103 1.00 45.11 C ATOM 996 CD ARG A 61 -5.208 -7.987 -1.192 1.00 44.24 C ATOM 997 NE ARG A 61 -6.168 -6.961 -1.591 1.00 72.41 N ATOM 998 CZ ARG A 61 -7.448 -6.977 -1.238 1.00 72.51 C ATOM 999 NH1 ARG A 61 -7.919 -7.960 -0.484 1.00 34.52 N ATOM 1000 NH2 ARG A 61 -8.261 -6.008 -1.639 1.00 43.22 N ATOM 0 H ARG A 61 -3.773 -5.576 -2.567 1.00 42.40 H new ATOM 0 HA ARG A 61 -1.203 -6.010 -1.600 1.00 21.12 H new ATOM 0 HB2 ARG A 61 -2.123 -8.331 -1.110 1.00 73.43 H new ATOM 0 HB3 ARG A 61 -3.054 -6.990 -0.474 1.00 73.43 H new ATOM 0 HG2 ARG A 61 -4.186 -7.409 -2.990 1.00 45.11 H new ATOM 0 HG3 ARG A 61 -3.811 -9.032 -2.444 1.00 45.11 H new ATOM 0 HD2 ARG A 61 -5.693 -8.963 -1.208 1.00 44.24 H new ATOM 0 HD3 ARG A 61 -4.889 -7.806 -0.165 1.00 44.24 H new ATOM 0 HE ARG A 61 -5.837 -6.191 -2.172 1.00 72.41 H new ATOM 0 HH11 ARG A 61 -7.298 -8.707 -0.173 1.00 34.52 H new ATOM 0 HH12 ARG A 61 -8.903 -7.970 -0.214 1.00 34.52 H new ATOM 0 HH21 ARG A 61 -7.903 -5.249 -2.219 1.00 43.22 H new ATOM 0 HH22 ARG A 61 -9.244 -6.022 -1.367 1.00 43.22 H new