USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 400 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 31 TYR OH : rot 51:sc= 1.19 USER MOD Set 1.2: A 33 GLN : amide:sc= 0.236 K(o=1.4,f=-1.7) USER MOD Set 2.1: A 10 GLN : amide:sc= -0.731 K(o=0.33,f=-0.41) USER MOD Set 2.2: A 14 THR OG1 : rot 98:sc= 1.06 USER MOD Single : A 7 MET CE :methyl -129:sc= -0.529 (180deg=-2.41!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.168 USER MOD Single : A 20 HIS : no HD1:sc=-0.00203 X(o=-0.002,f=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0.108 USER MOD Single : A 24 MET CE :methyl 168:sc= 0 (180deg=-0.228) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 0:sc= 0.971 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS :FLIP no HE2:sc= -0.152 F(o=-1.1,f=-0.15) USER MOD Single : A 54 TYR OH : rot 180:sc= -0.0201 USER MOD Single : A 55 THR OG1 : rot 45:sc= 0.231 USER MOD Single : A 58 TYR OH : rot 180:sc= -0.012 USER MOD Single : A 60 ASN :FLIP amide:sc= -0.0468 F(o=-0.95!,f=-0.047) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N MET A 7 16.526 -1.080 -1.515 1.00 0.14 N ATOM 88 CA MET A 7 15.225 -0.618 -1.073 1.00 43.42 C ATOM 89 C MET A 7 14.228 -1.757 -1.138 1.00 71.13 C ATOM 90 O MET A 7 14.440 -2.763 -1.825 1.00 52.43 O ATOM 91 CB MET A 7 14.808 0.533 -2.014 1.00 44.50 C ATOM 92 CG MET A 7 15.822 1.680 -2.098 1.00 22.02 C ATOM 93 SD MET A 7 16.744 2.135 -0.594 1.00 33.13 S ATOM 94 CE MET A 7 15.413 2.301 0.627 1.00 52.43 C ATOM 0 HA MET A 7 15.258 -0.268 -0.041 1.00 43.42 H new ATOM 0 HB2 MET A 7 14.650 0.130 -3.014 1.00 44.50 H new ATOM 0 HB3 MET A 7 13.852 0.933 -1.677 1.00 44.50 H new ATOM 0 HG2 MET A 7 16.549 1.424 -2.868 1.00 22.02 H new ATOM 0 HG3 MET A 7 15.291 2.567 -2.443 1.00 22.02 H new ATOM 0 HE1 MET A 7 15.505 3.259 1.138 1.00 52.43 H new ATOM 0 HE2 MET A 7 14.448 2.250 0.123 1.00 52.43 H new ATOM 0 HE3 MET A 7 15.485 1.493 1.355 1.00 52.43 H new ATOM 102 N LYS A 8 13.093 -1.556 -0.480 1.00 51.13 N ATOM 103 CA LYS A 8 11.945 -2.425 -0.624 1.00 72.00 C ATOM 104 C LYS A 8 11.531 -2.444 -2.095 1.00 61.11 C ATOM 105 O LYS A 8 11.628 -1.416 -2.784 1.00 3.31 O ATOM 106 CB LYS A 8 10.783 -2.058 0.327 1.00 33.41 C ATOM 107 CG LYS A 8 11.047 -2.611 1.740 1.00 43.43 C ATOM 108 CD LYS A 8 9.812 -2.515 2.638 1.00 62.22 C ATOM 109 CE LYS A 8 10.168 -2.733 4.113 1.00 33.22 C ATOM 110 NZ LYS A 8 10.228 -4.153 4.532 1.00 12.55 N ATOM 0 H LYS A 8 12.948 -0.782 0.169 1.00 51.13 H new ATOM 0 HA LYS A 8 12.225 -3.434 -0.321 1.00 72.00 H new ATOM 0 HB2 LYS A 8 10.668 -0.975 0.370 1.00 33.41 H new ATOM 0 HB3 LYS A 8 9.847 -2.463 -0.059 1.00 33.41 H new ATOM 0 HG2 LYS A 8 11.362 -3.652 1.668 1.00 43.43 H new ATOM 0 HG3 LYS A 8 11.870 -2.060 2.196 1.00 43.43 H new ATOM 0 HD2 LYS A 8 9.348 -1.536 2.516 1.00 62.22 H new ATOM 0 HD3 LYS A 8 9.077 -3.257 2.327 1.00 62.22 H new ATOM 0 HE2 LYS A 8 11.134 -2.268 4.312 1.00 33.22 H new ATOM 0 HE3 LYS A 8 9.433 -2.217 4.730 1.00 33.22 H new ATOM 0 HZ1 LYS A 8 10.474 -4.207 5.541 1.00 12.55 H new ATOM 0 HZ2 LYS A 8 9.302 -4.600 4.377 1.00 12.55 H new ATOM 0 HZ3 LYS A 8 10.950 -4.650 3.972 1.00 12.55 H new ATOM 120 N THR A 9 11.152 -3.604 -2.629 1.00 13.53 N ATOM 121 CA THR A 9 10.685 -3.650 -4.010 1.00 63.31 C ATOM 122 C THR A 9 9.266 -3.084 -4.071 1.00 75.04 C ATOM 123 O THR A 9 8.621 -2.874 -3.035 1.00 4.44 O ATOM 124 CB THR A 9 10.819 -5.059 -4.609 1.00 60.33 C ATOM 125 OG1 THR A 9 9.902 -5.953 -4.030 1.00 73.40 O ATOM 126 CG2 THR A 9 12.238 -5.602 -4.429 1.00 74.24 C ATOM 0 H THR A 9 11.158 -4.500 -2.142 1.00 13.53 H new ATOM 0 HA THR A 9 11.318 -3.024 -4.639 1.00 63.31 H new ATOM 0 HB THR A 9 10.601 -4.973 -5.674 1.00 60.33 H new ATOM 0 HG1 THR A 9 10.011 -6.840 -4.433 1.00 73.40 H new ATOM 0 HG21 THR A 9 12.303 -6.600 -4.862 1.00 74.24 H new ATOM 0 HG22 THR A 9 12.946 -4.942 -4.930 1.00 74.24 H new ATOM 0 HG23 THR A 9 12.477 -5.651 -3.367 1.00 74.24 H new ATOM 134 N GLN A 10 8.759 -2.853 -5.284 1.00 74.04 N ATOM 135 CA GLN A 10 7.354 -2.532 -5.451 1.00 71.03 C ATOM 136 C GLN A 10 6.518 -3.725 -4.979 1.00 51.24 C ATOM 137 O GLN A 10 5.469 -3.518 -4.370 1.00 12.52 O ATOM 138 CB GLN A 10 7.095 -2.139 -6.913 1.00 13.35 C ATOM 139 CG GLN A 10 5.738 -1.458 -7.137 1.00 21.14 C ATOM 140 CD GLN A 10 4.551 -2.410 -7.120 1.00 33.43 C ATOM 141 OE1 GLN A 10 4.663 -3.602 -7.389 1.00 41.33 O ATOM 142 NE2 GLN A 10 3.363 -1.901 -6.850 1.00 75.41 N ATOM 0 H GLN A 10 9.298 -2.883 -6.150 1.00 74.04 H new ATOM 0 HA GLN A 10 7.062 -1.676 -4.843 1.00 71.03 H new ATOM 0 HB2 GLN A 10 7.887 -1.469 -7.246 1.00 13.35 H new ATOM 0 HB3 GLN A 10 7.151 -3.032 -7.535 1.00 13.35 H new ATOM 0 HG2 GLN A 10 5.593 -0.701 -6.367 1.00 21.14 H new ATOM 0 HG3 GLN A 10 5.759 -0.938 -8.095 1.00 21.14 H new ATOM 0 HE21 GLN A 10 3.272 -0.910 -6.627 1.00 75.41 H new ATOM 0 HE22 GLN A 10 2.537 -2.499 -6.865 1.00 75.41 H new ATOM 149 N GLU A 11 6.999 -4.948 -5.226 1.00 42.20 N ATOM 150 CA GLU A 11 6.384 -6.183 -4.785 1.00 73.44 C ATOM 151 C GLU A 11 6.251 -6.176 -3.272 1.00 1.21 C ATOM 152 O GLU A 11 5.155 -6.421 -2.793 1.00 32.24 O ATOM 153 CB GLU A 11 7.222 -7.386 -5.229 1.00 63.20 C ATOM 154 CG GLU A 11 6.351 -8.566 -5.672 1.00 62.44 C ATOM 155 CD GLU A 11 7.168 -9.796 -6.085 1.00 11.54 C ATOM 156 OE1 GLU A 11 8.375 -9.660 -6.405 1.00 1.54 O ATOM 157 OE2 GLU A 11 6.602 -10.911 -6.105 1.00 74.11 O ATOM 0 H GLU A 11 7.857 -5.099 -5.757 1.00 42.20 H new ATOM 0 HA GLU A 11 5.394 -6.264 -5.235 1.00 73.44 H new ATOM 0 HB2 GLU A 11 7.874 -7.089 -6.051 1.00 63.20 H new ATOM 0 HB3 GLU A 11 7.867 -7.700 -4.408 1.00 63.20 H new ATOM 0 HG2 GLU A 11 5.680 -8.840 -4.858 1.00 62.44 H new ATOM 0 HG3 GLU A 11 5.726 -8.254 -6.509 1.00 62.44 H new ATOM 162 N GLU A 12 7.320 -5.856 -2.531 1.00 0.15 N ATOM 163 CA GLU A 12 7.305 -5.913 -1.078 1.00 40.30 C ATOM 164 C GLU A 12 6.264 -4.944 -0.541 1.00 52.54 C ATOM 165 O GLU A 12 5.406 -5.360 0.227 1.00 12.44 O ATOM 166 CB GLU A 12 8.687 -5.597 -0.494 1.00 24.02 C ATOM 167 CG GLU A 12 9.707 -6.723 -0.706 1.00 53.42 C ATOM 168 CD GLU A 12 10.865 -6.574 0.273 1.00 51.41 C ATOM 169 OE1 GLU A 12 11.759 -5.735 0.019 1.00 32.25 O ATOM 170 OE2 GLU A 12 10.817 -7.208 1.356 1.00 54.52 O ATOM 0 H GLU A 12 8.210 -5.553 -2.926 1.00 0.15 H new ATOM 0 HA GLU A 12 7.044 -6.927 -0.774 1.00 40.30 H new ATOM 0 HB2 GLU A 12 9.066 -4.682 -0.950 1.00 24.02 H new ATOM 0 HB3 GLU A 12 8.587 -5.403 0.574 1.00 24.02 H new ATOM 0 HG2 GLU A 12 9.226 -7.691 -0.567 1.00 53.42 H new ATOM 0 HG3 GLU A 12 10.081 -6.697 -1.730 1.00 53.42 H new ATOM 175 N LEU A 13 6.313 -3.669 -0.955 1.00 35.31 N ATOM 176 CA LEU A 13 5.338 -2.667 -0.513 1.00 11.25 C ATOM 177 C LEU A 13 3.927 -3.207 -0.777 1.00 21.34 C ATOM 178 O LEU A 13 3.103 -3.258 0.135 1.00 72.34 O ATOM 179 CB LEU A 13 5.676 -1.279 -1.147 1.00 53.21 C ATOM 180 CG LEU A 13 7.036 -0.754 -0.624 1.00 33.24 C ATOM 181 CD1 LEU A 13 7.281 0.651 -1.158 1.00 40.41 C ATOM 182 CD2 LEU A 13 7.161 -0.681 0.905 1.00 21.01 C ATOM 0 H LEU A 13 7.020 -3.309 -1.596 1.00 35.31 H new ATOM 0 HA LEU A 13 5.385 -2.487 0.561 1.00 11.25 H new ATOM 0 HB2 LEU A 13 5.708 -1.368 -2.233 1.00 53.21 H new ATOM 0 HB3 LEU A 13 4.889 -0.564 -0.909 1.00 53.21 H new ATOM 0 HG LEU A 13 7.768 -1.480 -0.978 1.00 33.24 H new ATOM 0 HD11 LEU A 13 8.238 1.019 -0.789 1.00 40.41 H new ATOM 0 HD12 LEU A 13 7.297 0.629 -2.248 1.00 40.41 H new ATOM 0 HD13 LEU A 13 6.484 1.313 -0.820 1.00 40.41 H new ATOM 0 HD21 LEU A 13 8.148 -0.302 1.172 1.00 21.01 H new ATOM 0 HD22 LEU A 13 6.396 -0.013 1.301 1.00 21.01 H new ATOM 0 HD23 LEU A 13 7.028 -1.676 1.329 1.00 21.01 H new ATOM 193 N THR A 14 3.656 -3.677 -1.991 1.00 63.33 N ATOM 194 CA THR A 14 2.360 -4.231 -2.362 1.00 55.21 C ATOM 195 C THR A 14 1.962 -5.410 -1.463 1.00 21.23 C ATOM 196 O THR A 14 0.831 -5.463 -0.984 1.00 35.44 O ATOM 197 CB THR A 14 2.430 -4.640 -3.847 1.00 74.21 C ATOM 198 OG1 THR A 14 2.830 -3.538 -4.625 1.00 42.41 O ATOM 199 CG2 THR A 14 1.124 -5.128 -4.464 1.00 15.15 C ATOM 0 H THR A 14 4.336 -3.684 -2.751 1.00 63.33 H new ATOM 0 HA THR A 14 1.583 -3.480 -2.221 1.00 55.21 H new ATOM 0 HB THR A 14 3.135 -5.471 -3.853 1.00 74.21 H new ATOM 0 HG1 THR A 14 3.792 -3.594 -4.801 1.00 42.41 H new ATOM 0 HG21 THR A 14 1.290 -5.388 -5.509 1.00 15.15 H new ATOM 0 HG22 THR A 14 0.772 -6.006 -3.923 1.00 15.15 H new ATOM 0 HG23 THR A 14 0.375 -4.339 -4.401 1.00 15.15 H new ATOM 207 N GLU A 15 2.864 -6.364 -1.249 1.00 0.15 N ATOM 208 CA GLU A 15 2.655 -7.579 -0.478 1.00 51.52 C ATOM 209 C GLU A 15 2.329 -7.259 0.974 1.00 12.42 C ATOM 210 O GLU A 15 1.436 -7.897 1.537 1.00 72.24 O ATOM 211 CB GLU A 15 3.922 -8.448 -0.571 1.00 40.53 C ATOM 212 CG GLU A 15 3.905 -9.350 -1.810 1.00 35.01 C ATOM 213 CD GLU A 15 2.856 -10.458 -1.699 1.00 34.23 C ATOM 214 OE1 GLU A 15 2.821 -11.172 -0.668 1.00 2.55 O ATOM 215 OE2 GLU A 15 2.064 -10.613 -2.662 1.00 71.31 O ATOM 0 H GLU A 15 3.808 -6.304 -1.630 1.00 0.15 H new ATOM 0 HA GLU A 15 1.804 -8.123 -0.889 1.00 51.52 H new ATOM 0 HB2 GLU A 15 4.802 -7.805 -0.602 1.00 40.53 H new ATOM 0 HB3 GLU A 15 4.007 -9.063 0.325 1.00 40.53 H new ATOM 0 HG2 GLU A 15 3.702 -8.747 -2.695 1.00 35.01 H new ATOM 0 HG3 GLU A 15 4.890 -9.796 -1.947 1.00 35.01 H new ATOM 220 N ILE A 16 3.030 -6.289 1.564 1.00 21.02 N ATOM 221 CA ILE A 16 2.821 -5.857 2.935 1.00 3.21 C ATOM 222 C ILE A 16 1.387 -5.350 3.053 1.00 33.21 C ATOM 223 O ILE A 16 0.597 -5.893 3.831 1.00 53.40 O ATOM 224 CB ILE A 16 3.868 -4.779 3.328 1.00 74.43 C ATOM 225 CG1 ILE A 16 5.315 -5.317 3.325 1.00 14.51 C ATOM 226 CG2 ILE A 16 3.582 -4.191 4.717 1.00 35.42 C ATOM 227 CD1 ILE A 16 6.356 -4.204 3.149 1.00 20.33 C ATOM 0 H ILE A 16 3.772 -5.776 1.088 1.00 21.02 H new ATOM 0 HA ILE A 16 2.960 -6.684 3.631 1.00 3.21 H new ATOM 0 HB ILE A 16 3.778 -4.005 2.566 1.00 74.43 H new ATOM 0 HG12 ILE A 16 5.505 -5.843 4.260 1.00 14.51 H new ATOM 0 HG13 ILE A 16 5.427 -6.045 2.521 1.00 14.51 H new ATOM 0 HG21 ILE A 16 4.335 -3.441 4.957 1.00 35.42 H new ATOM 0 HG22 ILE A 16 2.595 -3.728 4.720 1.00 35.42 H new ATOM 0 HG23 ILE A 16 3.612 -4.986 5.462 1.00 35.42 H new ATOM 0 HD11 ILE A 16 7.356 -4.637 3.154 1.00 20.33 H new ATOM 0 HD12 ILE A 16 6.186 -3.694 2.201 1.00 20.33 H new ATOM 0 HD13 ILE A 16 6.266 -3.489 3.967 1.00 20.33 H new ATOM 238 N VAL A 17 1.057 -4.324 2.267 1.00 34.13 N ATOM 239 CA VAL A 17 -0.207 -3.606 2.353 1.00 74.41 C ATOM 240 C VAL A 17 -1.385 -4.518 1.987 1.00 23.04 C ATOM 241 O VAL A 17 -2.495 -4.357 2.506 1.00 74.43 O ATOM 242 CB VAL A 17 -0.103 -2.337 1.481 1.00 24.33 C ATOM 243 CG1 VAL A 17 -1.374 -1.493 1.541 1.00 22.15 C ATOM 244 CG2 VAL A 17 1.044 -1.436 1.958 1.00 13.22 C ATOM 0 H VAL A 17 1.676 -3.965 1.540 1.00 34.13 H new ATOM 0 HA VAL A 17 -0.406 -3.291 3.377 1.00 74.41 H new ATOM 0 HB VAL A 17 0.066 -2.690 0.464 1.00 24.33 H new ATOM 0 HG11 VAL A 17 -1.255 -0.611 0.912 1.00 22.15 H new ATOM 0 HG12 VAL A 17 -2.219 -2.082 1.184 1.00 22.15 H new ATOM 0 HG13 VAL A 17 -1.557 -1.183 2.570 1.00 22.15 H new ATOM 0 HG21 VAL A 17 1.096 -0.549 1.327 1.00 13.22 H new ATOM 0 HG22 VAL A 17 0.866 -1.137 2.991 1.00 13.22 H new ATOM 0 HG23 VAL A 17 1.986 -1.982 1.895 1.00 13.22 H new ATOM 254 N ARG A 18 -1.164 -5.512 1.122 1.00 15.34 N ATOM 255 CA ARG A 18 -2.137 -6.558 0.843 1.00 52.30 C ATOM 256 C ARG A 18 -2.447 -7.319 2.117 1.00 13.44 C ATOM 257 O ARG A 18 -3.590 -7.284 2.567 1.00 13.13 O ATOM 258 CB ARG A 18 -1.594 -7.473 -0.251 1.00 53.33 C ATOM 259 CG ARG A 18 -2.680 -8.417 -0.772 1.00 1.15 C ATOM 260 CD ARG A 18 -2.151 -9.390 -1.827 1.00 54.23 C ATOM 261 NE ARG A 18 -1.484 -8.733 -2.958 1.00 13.35 N ATOM 262 CZ ARG A 18 -2.070 -8.242 -4.053 1.00 12.15 C ATOM 263 NH1 ARG A 18 -3.387 -8.262 -4.215 1.00 32.02 N ATOM 264 NH2 ARG A 18 -1.294 -7.725 -4.991 1.00 13.42 N ATOM 0 H ARG A 18 -0.296 -5.609 0.595 1.00 15.34 H new ATOM 0 HA ARG A 18 -3.070 -6.122 0.484 1.00 52.30 H new ATOM 0 HB2 ARG A 18 -1.207 -6.871 -1.073 1.00 53.33 H new ATOM 0 HB3 ARG A 18 -0.759 -8.055 0.139 1.00 53.33 H new ATOM 0 HG2 ARG A 18 -3.097 -8.981 0.062 1.00 1.15 H new ATOM 0 HG3 ARG A 18 -3.493 -7.830 -1.199 1.00 1.15 H new ATOM 0 HD2 ARG A 18 -1.450 -10.078 -1.354 1.00 54.23 H new ATOM 0 HD3 ARG A 18 -2.980 -9.988 -2.204 1.00 54.23 H new ATOM 0 HE ARG A 18 -0.470 -8.642 -2.902 1.00 13.35 H new ATOM 0 HH11 ARG A 18 -3.984 -8.661 -3.491 1.00 32.02 H new ATOM 0 HH12 ARG A 18 -3.802 -7.878 -5.064 1.00 32.02 H new ATOM 0 HH21 ARG A 18 -0.282 -7.710 -4.865 1.00 13.42 H new ATOM 0 HH22 ARG A 18 -1.708 -7.341 -5.841 1.00 13.42 H new ATOM 275 N ASP A 19 -1.429 -7.966 2.686 1.00 3.24 N ATOM 276 CA ASP A 19 -1.553 -8.847 3.843 1.00 23.15 C ATOM 277 C ASP A 19 -2.131 -8.119 5.053 1.00 73.33 C ATOM 278 O ASP A 19 -2.765 -8.732 5.908 1.00 33.02 O ATOM 279 CB ASP A 19 -0.181 -9.423 4.211 1.00 72.21 C ATOM 280 CG ASP A 19 -0.312 -10.573 5.213 1.00 31.32 C ATOM 281 OD1 ASP A 19 -0.935 -11.601 4.878 1.00 72.44 O ATOM 282 OD2 ASP A 19 0.206 -10.445 6.347 1.00 2.13 O ATOM 0 H ASP A 19 -0.471 -7.888 2.344 1.00 3.24 H new ATOM 0 HA ASP A 19 -2.238 -9.650 3.569 1.00 23.15 H new ATOM 0 HB2 ASP A 19 0.320 -9.778 3.311 1.00 72.21 H new ATOM 0 HB3 ASP A 19 0.444 -8.637 4.635 1.00 72.21 H new ATOM 286 N HIS A 20 -1.940 -6.799 5.128 1.00 74.10 N ATOM 287 CA HIS A 20 -2.518 -5.996 6.206 1.00 24.02 C ATOM 288 C HIS A 20 -4.045 -6.009 6.152 1.00 23.25 C ATOM 289 O HIS A 20 -4.696 -6.025 7.199 1.00 2.34 O ATOM 290 CB HIS A 20 -1.995 -4.549 6.165 1.00 20.13 C ATOM 291 CG HIS A 20 -0.969 -4.279 7.234 1.00 63.24 C ATOM 292 ND1 HIS A 20 -1.027 -3.294 8.198 1.00 74.01 N ATOM 293 CD2 HIS A 20 0.191 -4.979 7.423 1.00 21.05 C ATOM 294 CE1 HIS A 20 0.075 -3.408 8.956 1.00 22.14 C ATOM 295 NE2 HIS A 20 0.845 -4.422 8.525 1.00 22.45 N ATOM 0 H HIS A 20 -1.390 -6.265 4.455 1.00 74.10 H new ATOM 0 HA HIS A 20 -2.206 -6.447 7.148 1.00 24.02 H new ATOM 0 HB2 HIS A 20 -1.557 -4.351 5.187 1.00 20.13 H new ATOM 0 HB3 HIS A 20 -2.831 -3.860 6.285 1.00 20.13 H new ATOM 0 HD2 HIS A 20 0.538 -5.811 6.828 1.00 21.05 H new ATOM 0 HE1 HIS A 20 0.311 -2.772 9.797 1.00 22.14 H new ATOM 0 HE2 HIS A 20 1.733 -4.726 8.924 1.00 22.45 H new ATOM 302 N PHE A 21 -4.630 -5.979 4.953 1.00 4.11 N ATOM 303 CA PHE A 21 -6.070 -5.815 4.794 1.00 64.32 C ATOM 304 C PHE A 21 -6.857 -7.102 4.567 1.00 2.12 C ATOM 305 O PHE A 21 -8.074 -7.063 4.757 1.00 0.52 O ATOM 306 CB PHE A 21 -6.376 -4.825 3.669 1.00 1.31 C ATOM 307 CG PHE A 21 -7.037 -3.543 4.113 1.00 64.30 C ATOM 308 CD1 PHE A 21 -7.982 -3.495 5.154 1.00 51.42 C ATOM 309 CD2 PHE A 21 -6.683 -2.368 3.453 1.00 13.33 C ATOM 310 CE1 PHE A 21 -8.485 -2.256 5.584 1.00 44.30 C ATOM 311 CE2 PHE A 21 -7.159 -1.130 3.894 1.00 35.35 C ATOM 312 CZ PHE A 21 -8.035 -1.075 4.984 1.00 53.31 C ATOM 0 H PHE A 21 -4.121 -6.067 4.074 1.00 4.11 H new ATOM 0 HA PHE A 21 -6.407 -5.431 5.757 1.00 64.32 H new ATOM 0 HB2 PHE A 21 -5.445 -4.579 3.158 1.00 1.31 H new ATOM 0 HB3 PHE A 21 -7.020 -5.315 2.939 1.00 1.31 H new ATOM 0 HD1 PHE A 21 -8.320 -4.408 5.621 1.00 51.42 H new ATOM 0 HD2 PHE A 21 -6.034 -2.414 2.591 1.00 13.33 H new ATOM 0 HE1 PHE A 21 -9.218 -2.215 6.376 1.00 44.30 H new ATOM 0 HE2 PHE A 21 -6.853 -0.222 3.397 1.00 35.35 H new ATOM 0 HZ PHE A 21 -8.364 -0.119 5.363 1.00 53.31 H new ATOM 321 N SER A 22 -6.242 -8.231 4.197 1.00 1.25 N ATOM 322 CA SER A 22 -6.967 -9.481 4.037 1.00 62.02 C ATOM 323 C SER A 22 -7.664 -9.910 5.339 1.00 3.34 C ATOM 324 O SER A 22 -8.668 -10.621 5.304 1.00 41.30 O ATOM 325 CB SER A 22 -6.016 -10.567 3.530 1.00 42.52 C ATOM 326 OG SER A 22 -4.821 -10.083 2.941 1.00 42.44 O ATOM 0 H SER A 22 -5.243 -8.297 4.004 1.00 1.25 H new ATOM 0 HA SER A 22 -7.754 -9.329 3.299 1.00 62.02 H new ATOM 0 HB2 SER A 22 -5.755 -11.220 4.363 1.00 42.52 H new ATOM 0 HB3 SER A 22 -6.543 -11.179 2.798 1.00 42.52 H new ATOM 0 HG SER A 22 -4.272 -10.839 2.647 1.00 42.44 H new ATOM 331 N ASP A 23 -7.207 -9.380 6.480 1.00 72.33 N ATOM 332 CA ASP A 23 -7.770 -9.566 7.820 1.00 24.21 C ATOM 333 C ASP A 23 -9.156 -8.917 7.980 1.00 12.52 C ATOM 334 O ASP A 23 -9.755 -8.958 9.055 1.00 61.13 O ATOM 335 CB ASP A 23 -6.766 -8.993 8.836 1.00 63.32 C ATOM 336 CG ASP A 23 -6.911 -9.594 10.238 1.00 41.20 C ATOM 337 OD1 ASP A 23 -6.582 -10.792 10.417 1.00 44.11 O ATOM 338 OD2 ASP A 23 -7.257 -8.852 11.189 1.00 34.03 O ATOM 0 H ASP A 23 -6.386 -8.775 6.492 1.00 72.33 H new ATOM 0 HA ASP A 23 -7.927 -10.631 7.994 1.00 24.21 H new ATOM 0 HB2 ASP A 23 -5.753 -9.171 8.475 1.00 63.32 H new ATOM 0 HB3 ASP A 23 -6.897 -7.913 8.896 1.00 63.32 H new ATOM 342 N MET A 24 -9.676 -8.276 6.924 1.00 23.14 N ATOM 343 CA MET A 24 -10.887 -7.459 6.924 1.00 61.40 C ATOM 344 C MET A 24 -11.771 -7.689 5.687 1.00 72.42 C ATOM 345 O MET A 24 -12.716 -6.920 5.470 1.00 71.22 O ATOM 346 CB MET A 24 -10.481 -5.982 7.006 1.00 51.12 C ATOM 347 CG MET A 24 -9.661 -5.649 8.252 1.00 21.03 C ATOM 348 SD MET A 24 -9.377 -3.877 8.458 1.00 4.15 S ATOM 349 CE MET A 24 -7.571 -3.866 8.584 1.00 1.25 C ATOM 0 H MET A 24 -9.238 -8.318 6.004 1.00 23.14 H new ATOM 0 HA MET A 24 -11.484 -7.751 7.788 1.00 61.40 H new ATOM 0 HB2 MET A 24 -9.904 -5.721 6.119 1.00 51.12 H new ATOM 0 HB3 MET A 24 -11.379 -5.364 6.995 1.00 51.12 H new ATOM 0 HG2 MET A 24 -10.176 -6.033 9.132 1.00 21.03 H new ATOM 0 HG3 MET A 24 -8.700 -6.161 8.196 1.00 21.03 H new ATOM 0 HE1 MET A 24 -7.207 -2.842 8.502 1.00 1.25 H new ATOM 0 HE2 MET A 24 -7.271 -4.282 9.546 1.00 1.25 H new ATOM 0 HE3 MET A 24 -7.147 -4.468 7.780 1.00 1.25 H new ATOM 357 N GLY A 25 -11.481 -8.696 4.856 1.00 14.41 N ATOM 358 CA GLY A 25 -12.300 -9.039 3.697 1.00 71.32 C ATOM 359 C GLY A 25 -11.437 -9.335 2.480 1.00 32.35 C ATOM 360 O GLY A 25 -10.266 -9.695 2.617 1.00 64.20 O ATOM 0 H GLY A 25 -10.665 -9.297 4.973 1.00 14.41 H new ATOM 0 HA2 GLY A 25 -12.916 -9.908 3.929 1.00 71.32 H new ATOM 0 HA3 GLY A 25 -12.979 -8.217 3.473 1.00 71.32 H new ATOM 364 N GLU A 26 -12.026 -9.235 1.288 1.00 12.15 N ATOM 365 CA GLU A 26 -11.390 -9.640 0.043 1.00 20.22 C ATOM 366 C GLU A 26 -11.186 -8.437 -0.889 1.00 60.42 C ATOM 367 O GLU A 26 -12.095 -7.667 -1.228 1.00 24.32 O ATOM 368 CB GLU A 26 -12.159 -10.807 -0.580 1.00 55.40 C ATOM 369 CG GLU A 26 -13.428 -10.324 -1.276 1.00 71.30 C ATOM 370 CD GLU A 26 -14.451 -11.437 -1.389 1.00 41.34 C ATOM 371 OE1 GLU A 26 -14.439 -12.187 -2.391 1.00 2.42 O ATOM 372 OE2 GLU A 26 -15.272 -11.524 -0.442 1.00 34.03 O ATOM 0 H GLU A 26 -12.969 -8.866 1.163 1.00 12.15 H new ATOM 0 HA GLU A 26 -10.385 -10.013 0.241 1.00 20.22 H new ATOM 0 HB2 GLU A 26 -11.522 -11.324 -1.298 1.00 55.40 H new ATOM 0 HB3 GLU A 26 -12.418 -11.529 0.194 1.00 55.40 H new ATOM 0 HG2 GLU A 26 -13.855 -9.489 -0.720 1.00 71.30 H new ATOM 0 HG3 GLU A 26 -13.181 -9.952 -2.270 1.00 71.30 H new ATOM 377 N ILE A 27 -9.932 -8.255 -1.270 1.00 55.52 N ATOM 378 CA ILE A 27 -9.442 -7.186 -2.099 1.00 72.41 C ATOM 379 C ILE A 27 -9.631 -7.566 -3.569 1.00 74.11 C ATOM 380 O ILE A 27 -9.131 -8.598 -4.020 1.00 24.23 O ATOM 381 CB ILE A 27 -7.996 -6.916 -1.630 1.00 54.21 C ATOM 382 CG1 ILE A 27 -7.997 -6.139 -0.283 1.00 24.23 C ATOM 383 CG2 ILE A 27 -7.102 -6.261 -2.677 1.00 71.34 C ATOM 384 CD1 ILE A 27 -7.917 -7.031 0.964 1.00 33.41 C ATOM 0 H ILE A 27 -9.190 -8.894 -0.986 1.00 55.52 H new ATOM 0 HA ILE A 27 -9.986 -6.246 -2.006 1.00 72.41 H new ATOM 0 HB ILE A 27 -7.541 -7.894 -1.469 1.00 54.21 H new ATOM 0 HG12 ILE A 27 -7.154 -5.448 -0.275 1.00 24.23 H new ATOM 0 HG13 ILE A 27 -8.903 -5.536 -0.226 1.00 24.23 H new ATOM 0 HG21 ILE A 27 -6.106 -6.109 -2.261 1.00 71.34 H new ATOM 0 HG22 ILE A 27 -7.035 -6.906 -3.553 1.00 71.34 H new ATOM 0 HG23 ILE A 27 -7.525 -5.299 -2.966 1.00 71.34 H new ATOM 0 HD11 ILE A 27 -7.923 -6.408 1.858 1.00 33.41 H new ATOM 0 HD12 ILE A 27 -8.774 -7.704 0.985 1.00 33.41 H new ATOM 0 HD13 ILE A 27 -6.997 -7.615 0.935 1.00 33.41 H new ATOM 395 N ALA A 28 -10.376 -6.731 -4.306 1.00 43.44 N ATOM 396 CA ALA A 28 -10.671 -6.919 -5.729 1.00 32.35 C ATOM 397 C ALA A 28 -9.470 -6.493 -6.572 1.00 42.50 C ATOM 398 O ALA A 28 -8.890 -7.310 -7.284 1.00 75.31 O ATOM 399 CB ALA A 28 -11.915 -6.128 -6.164 1.00 54.41 C ATOM 0 H ALA A 28 -10.799 -5.888 -3.919 1.00 43.44 H new ATOM 0 HA ALA A 28 -10.876 -7.978 -5.886 1.00 32.35 H new ATOM 0 HB1 ALA A 28 -12.099 -6.294 -7.225 1.00 54.41 H new ATOM 0 HB2 ALA A 28 -12.778 -6.463 -5.589 1.00 54.41 H new ATOM 0 HB3 ALA A 28 -11.751 -5.065 -5.987 1.00 54.41 H new ATOM 405 N THR A 29 -9.085 -5.222 -6.475 1.00 53.33 N ATOM 406 CA THR A 29 -8.073 -4.611 -7.325 1.00 11.11 C ATOM 407 C THR A 29 -7.103 -3.892 -6.419 1.00 2.51 C ATOM 408 O THR A 29 -7.359 -2.770 -5.989 1.00 44.23 O ATOM 409 CB THR A 29 -8.733 -3.682 -8.356 1.00 55.24 C ATOM 410 OG1 THR A 29 -9.617 -4.460 -9.139 1.00 3.15 O ATOM 411 CG2 THR A 29 -7.724 -2.968 -9.259 1.00 11.42 C ATOM 0 H THR A 29 -9.478 -4.578 -5.789 1.00 53.33 H new ATOM 0 HA THR A 29 -7.529 -5.357 -7.904 1.00 11.11 H new ATOM 0 HB THR A 29 -9.262 -2.896 -7.816 1.00 55.24 H new ATOM 0 HG1 THR A 29 -10.053 -3.889 -9.805 1.00 3.15 H new ATOM 0 HG21 THR A 29 -8.255 -2.328 -9.964 1.00 11.42 H new ATOM 0 HG22 THR A 29 -7.056 -2.360 -8.649 1.00 11.42 H new ATOM 0 HG23 THR A 29 -7.141 -3.707 -9.809 1.00 11.42 H new ATOM 419 N LEU A 30 -6.026 -4.573 -6.048 1.00 3.12 N ATOM 420 CA LEU A 30 -4.890 -3.994 -5.356 1.00 72.02 C ATOM 421 C LEU A 30 -3.931 -3.525 -6.437 1.00 75.42 C ATOM 422 O LEU A 30 -3.581 -4.278 -7.346 1.00 3.43 O ATOM 423 CB LEU A 30 -4.289 -5.057 -4.428 1.00 14.54 C ATOM 424 CG LEU A 30 -3.463 -4.613 -3.202 1.00 55.33 C ATOM 425 CD1 LEU A 30 -2.023 -4.317 -3.583 1.00 51.24 C ATOM 426 CD2 LEU A 30 -4.042 -3.444 -2.408 1.00 13.35 C ATOM 0 H LEU A 30 -5.919 -5.571 -6.227 1.00 3.12 H new ATOM 0 HA LEU A 30 -5.150 -3.145 -4.724 1.00 72.02 H new ATOM 0 HB2 LEU A 30 -5.110 -5.674 -4.063 1.00 14.54 H new ATOM 0 HB3 LEU A 30 -3.652 -5.700 -5.036 1.00 14.54 H new ATOM 0 HG LEU A 30 -3.506 -5.471 -2.532 1.00 55.33 H new ATOM 0 HD11 LEU A 30 -1.469 -4.007 -2.697 1.00 51.24 H new ATOM 0 HD12 LEU A 30 -1.566 -5.213 -4.002 1.00 51.24 H new ATOM 0 HD13 LEU A 30 -2.000 -3.518 -4.324 1.00 51.24 H new ATOM 0 HD21 LEU A 30 -3.385 -3.213 -1.569 1.00 13.35 H new ATOM 0 HD22 LEU A 30 -4.125 -2.571 -3.055 1.00 13.35 H new ATOM 0 HD23 LEU A 30 -5.029 -3.713 -2.032 1.00 13.35 H new ATOM 437 N TYR A 31 -3.558 -2.258 -6.387 1.00 3.42 N ATOM 438 CA TYR A 31 -2.473 -1.679 -7.159 1.00 31.41 C ATOM 439 C TYR A 31 -1.888 -0.556 -6.325 1.00 31.15 C ATOM 440 O TYR A 31 -2.413 -0.237 -5.256 1.00 21.02 O ATOM 441 CB TYR A 31 -2.950 -1.198 -8.541 1.00 3.23 C ATOM 442 CG TYR A 31 -3.756 0.090 -8.647 1.00 44.32 C ATOM 443 CD1 TYR A 31 -4.685 0.490 -7.662 1.00 41.14 C ATOM 444 CD2 TYR A 31 -3.601 0.876 -9.806 1.00 11.22 C ATOM 445 CE1 TYR A 31 -5.465 1.645 -7.844 1.00 35.23 C ATOM 446 CE2 TYR A 31 -4.399 2.015 -10.002 1.00 54.43 C ATOM 447 CZ TYR A 31 -5.349 2.388 -9.033 1.00 60.21 C ATOM 448 OH TYR A 31 -6.169 3.440 -9.282 1.00 11.45 O ATOM 0 H TYR A 31 -4.021 -1.578 -5.784 1.00 3.42 H new ATOM 0 HA TYR A 31 -1.707 -2.426 -7.369 1.00 31.41 H new ATOM 0 HB2 TYR A 31 -2.067 -1.084 -9.170 1.00 3.23 H new ATOM 0 HB3 TYR A 31 -3.551 -1.997 -8.976 1.00 3.23 H new ATOM 0 HD1 TYR A 31 -4.797 -0.096 -6.762 1.00 41.14 H new ATOM 0 HD2 TYR A 31 -2.865 0.601 -10.547 1.00 11.22 H new ATOM 0 HE1 TYR A 31 -6.152 1.961 -7.073 1.00 35.23 H new ATOM 0 HE2 TYR A 31 -4.283 2.606 -10.898 1.00 54.43 H new ATOM 0 HH TYR A 31 -6.166 4.046 -8.512 1.00 11.45 H new ATOM 457 N VAL A 32 -0.819 0.055 -6.807 1.00 21.11 N ATOM 458 CA VAL A 32 -0.207 1.204 -6.178 1.00 21.42 C ATOM 459 C VAL A 32 -0.204 2.271 -7.247 1.00 14.22 C ATOM 460 O VAL A 32 0.163 2.000 -8.391 1.00 43.40 O ATOM 461 CB VAL A 32 1.207 0.850 -5.688 1.00 52.42 C ATOM 462 CG1 VAL A 32 1.828 1.981 -4.882 1.00 3.32 C ATOM 463 CG2 VAL A 32 1.228 -0.430 -4.835 1.00 33.25 C ATOM 0 H VAL A 32 -0.347 -0.242 -7.661 1.00 21.11 H new ATOM 0 HA VAL A 32 -0.742 1.546 -5.292 1.00 21.42 H new ATOM 0 HB VAL A 32 1.794 0.683 -6.591 1.00 52.42 H new ATOM 0 HG11 VAL A 32 2.826 1.689 -4.555 1.00 3.32 H new ATOM 0 HG12 VAL A 32 1.896 2.875 -5.502 1.00 3.32 H new ATOM 0 HG13 VAL A 32 1.208 2.190 -4.011 1.00 3.32 H new ATOM 0 HG21 VAL A 32 2.249 -0.636 -4.514 1.00 33.25 H new ATOM 0 HG22 VAL A 32 0.593 -0.294 -3.960 1.00 33.25 H new ATOM 0 HG23 VAL A 32 0.857 -1.267 -5.426 1.00 33.25 H new ATOM 473 N GLN A 33 -0.647 3.475 -6.910 1.00 72.21 N ATOM 474 CA GLN A 33 -0.648 4.571 -7.864 1.00 14.15 C ATOM 475 C GLN A 33 0.682 5.327 -7.847 1.00 24.43 C ATOM 476 O GLN A 33 0.912 6.146 -8.732 1.00 31.21 O ATOM 477 CB GLN A 33 -1.832 5.497 -7.574 1.00 11.42 C ATOM 478 CG GLN A 33 -3.175 4.850 -7.952 1.00 23.43 C ATOM 479 CD GLN A 33 -4.366 5.809 -7.884 1.00 34.23 C ATOM 480 OE1 GLN A 33 -5.503 5.398 -7.672 1.00 73.23 O ATOM 481 NE2 GLN A 33 -4.172 7.080 -8.181 1.00 41.41 N ATOM 0 H GLN A 33 -1.008 3.715 -5.987 1.00 72.21 H new ATOM 0 HA GLN A 33 -0.761 4.166 -8.870 1.00 14.15 H new ATOM 0 HB2 GLN A 33 -1.839 5.755 -6.515 1.00 11.42 H new ATOM 0 HB3 GLN A 33 -1.709 6.427 -8.128 1.00 11.42 H new ATOM 0 HG2 GLN A 33 -3.102 4.448 -8.963 1.00 23.43 H new ATOM 0 HG3 GLN A 33 -3.361 4.007 -7.286 1.00 23.43 H new ATOM 0 HE21 GLN A 33 -3.228 7.424 -8.358 1.00 41.41 H new ATOM 0 HE22 GLN A 33 -4.966 7.718 -8.234 1.00 41.41 H new ATOM 488 N VAL A 34 1.566 5.047 -6.889 1.00 64.03 N ATOM 489 CA VAL A 34 2.784 5.809 -6.619 1.00 61.24 C ATOM 490 C VAL A 34 3.668 4.919 -5.736 1.00 1.23 C ATOM 491 O VAL A 34 3.419 4.777 -4.539 1.00 4.12 O ATOM 492 CB VAL A 34 2.490 7.194 -5.965 1.00 64.44 C ATOM 493 CG1 VAL A 34 2.410 8.376 -6.947 1.00 72.12 C ATOM 494 CG2 VAL A 34 1.176 7.223 -5.174 1.00 64.20 C ATOM 0 H VAL A 34 1.449 4.255 -6.257 1.00 64.03 H new ATOM 0 HA VAL A 34 3.296 6.054 -7.550 1.00 61.24 H new ATOM 0 HB VAL A 34 3.356 7.315 -5.314 1.00 64.44 H new ATOM 0 HG11 VAL A 34 2.202 9.293 -6.396 1.00 72.12 H new ATOM 0 HG12 VAL A 34 3.359 8.476 -7.474 1.00 72.12 H new ATOM 0 HG13 VAL A 34 1.612 8.197 -7.668 1.00 72.12 H new ATOM 0 HG21 VAL A 34 1.031 8.215 -4.745 1.00 64.20 H new ATOM 0 HG22 VAL A 34 0.345 6.991 -5.840 1.00 64.20 H new ATOM 0 HG23 VAL A 34 1.217 6.484 -4.374 1.00 64.20 H new ATOM 504 N TYR A 35 4.612 4.209 -6.351 1.00 73.24 N ATOM 505 CA TYR A 35 5.639 3.418 -5.686 1.00 13.54 C ATOM 506 C TYR A 35 6.813 4.348 -5.412 1.00 64.01 C ATOM 507 O TYR A 35 7.378 4.895 -6.364 1.00 2.43 O ATOM 508 CB TYR A 35 6.071 2.273 -6.618 1.00 11.21 C ATOM 509 CG TYR A 35 7.374 1.568 -6.258 1.00 11.41 C ATOM 510 CD1 TYR A 35 7.583 1.092 -4.952 1.00 55.20 C ATOM 511 CD2 TYR A 35 8.380 1.383 -7.227 1.00 20.31 C ATOM 512 CE1 TYR A 35 8.792 0.461 -4.600 1.00 12.31 C ATOM 513 CE2 TYR A 35 9.579 0.723 -6.896 1.00 35.43 C ATOM 514 CZ TYR A 35 9.793 0.262 -5.577 1.00 21.31 C ATOM 515 OH TYR A 35 10.962 -0.370 -5.262 1.00 12.15 O ATOM 0 H TYR A 35 4.683 4.169 -7.368 1.00 73.24 H new ATOM 0 HA TYR A 35 5.273 2.986 -4.755 1.00 13.54 H new ATOM 0 HB2 TYR A 35 5.274 1.530 -6.640 1.00 11.21 H new ATOM 0 HB3 TYR A 35 6.164 2.670 -7.629 1.00 11.21 H new ATOM 0 HD1 TYR A 35 6.808 1.212 -4.210 1.00 55.20 H new ATOM 0 HD2 TYR A 35 8.230 1.750 -8.232 1.00 20.31 H new ATOM 0 HE1 TYR A 35 8.954 0.130 -3.585 1.00 12.31 H new ATOM 0 HE2 TYR A 35 10.336 0.569 -7.651 1.00 35.43 H new ATOM 0 HH TYR A 35 10.950 -0.627 -4.317 1.00 12.15 H new ATOM 524 N GLU A 36 7.221 4.538 -4.151 1.00 60.14 N ATOM 525 CA GLU A 36 8.423 5.336 -3.915 1.00 42.40 C ATOM 526 C GLU A 36 9.646 4.431 -4.109 1.00 14.32 C ATOM 527 O GLU A 36 10.075 3.763 -3.177 1.00 22.34 O ATOM 528 CB GLU A 36 8.375 6.010 -2.538 1.00 21.45 C ATOM 529 CG GLU A 36 9.353 7.194 -2.403 1.00 72.30 C ATOM 530 CD GLU A 36 8.896 8.393 -3.248 1.00 74.40 C ATOM 531 OE1 GLU A 36 8.076 9.201 -2.766 1.00 32.45 O ATOM 532 OE2 GLU A 36 9.453 8.588 -4.355 1.00 72.02 O ATOM 0 H GLU A 36 6.761 4.170 -3.318 1.00 60.14 H new ATOM 0 HA GLU A 36 8.489 6.155 -4.632 1.00 42.40 H new ATOM 0 HB2 GLU A 36 7.361 6.362 -2.349 1.00 21.45 H new ATOM 0 HB3 GLU A 36 8.604 5.270 -1.771 1.00 21.45 H new ATOM 0 HG2 GLU A 36 9.427 7.490 -1.357 1.00 72.30 H new ATOM 0 HG3 GLU A 36 10.349 6.883 -2.717 1.00 72.30 H new ATOM 537 N SER A 37 10.224 4.430 -5.309 1.00 3.14 N ATOM 538 CA SER A 37 11.350 3.605 -5.728 1.00 0.25 C ATOM 539 C SER A 37 12.651 3.888 -4.967 1.00 53.43 C ATOM 540 O SER A 37 13.680 3.273 -5.250 1.00 42.10 O ATOM 541 CB SER A 37 11.528 3.779 -7.236 1.00 52.30 C ATOM 542 OG SER A 37 11.754 5.139 -7.605 1.00 75.02 O ATOM 0 H SER A 37 9.898 5.042 -6.057 1.00 3.14 H new ATOM 0 HA SER A 37 11.119 2.568 -5.485 1.00 0.25 H new ATOM 0 HB2 SER A 37 12.367 3.170 -7.572 1.00 52.30 H new ATOM 0 HB3 SER A 37 10.640 3.409 -7.749 1.00 52.30 H new ATOM 0 HG SER A 37 11.863 5.200 -8.577 1.00 75.02 H new ATOM 547 N SER A 38 12.638 4.829 -4.024 1.00 74.43 N ATOM 548 CA SER A 38 13.792 5.183 -3.218 1.00 63.42 C ATOM 549 C SER A 38 13.548 4.963 -1.720 1.00 44.24 C ATOM 550 O SER A 38 14.492 5.094 -0.940 1.00 54.34 O ATOM 551 CB SER A 38 14.214 6.632 -3.499 1.00 35.41 C ATOM 552 OG SER A 38 14.087 6.970 -4.873 1.00 52.32 O ATOM 0 H SER A 38 11.806 5.374 -3.799 1.00 74.43 H new ATOM 0 HA SER A 38 14.606 4.516 -3.504 1.00 63.42 H new ATOM 0 HB2 SER A 38 13.603 7.309 -2.902 1.00 35.41 H new ATOM 0 HB3 SER A 38 15.248 6.775 -3.185 1.00 35.41 H new ATOM 0 HG SER A 38 14.364 7.900 -5.008 1.00 52.32 H new ATOM 557 N LEU A 39 12.313 4.644 -1.306 1.00 14.35 N ATOM 558 CA LEU A 39 11.904 4.593 0.099 1.00 21.13 C ATOM 559 C LEU A 39 10.887 3.465 0.280 1.00 2.14 C ATOM 560 O LEU A 39 10.756 2.589 -0.570 1.00 34.02 O ATOM 561 CB LEU A 39 11.344 5.970 0.515 1.00 2.33 C ATOM 562 CG LEU A 39 12.415 7.029 0.839 1.00 13.53 C ATOM 563 CD1 LEU A 39 11.733 8.388 1.022 1.00 54.54 C ATOM 564 CD2 LEU A 39 13.193 6.658 2.104 1.00 40.41 C ATOM 0 H LEU A 39 11.559 4.411 -1.952 1.00 14.35 H new ATOM 0 HA LEU A 39 12.753 4.378 0.748 1.00 21.13 H new ATOM 0 HB2 LEU A 39 10.711 6.347 -0.288 1.00 2.33 H new ATOM 0 HB3 LEU A 39 10.706 5.839 1.389 1.00 2.33 H new ATOM 0 HG LEU A 39 13.125 7.077 0.013 1.00 13.53 H new ATOM 0 HD11 LEU A 39 12.484 9.144 1.252 1.00 54.54 H new ATOM 0 HD12 LEU A 39 11.213 8.661 0.104 1.00 54.54 H new ATOM 0 HD13 LEU A 39 11.016 8.328 1.841 1.00 54.54 H new ATOM 0 HD21 LEU A 39 13.942 7.423 2.308 1.00 40.41 H new ATOM 0 HD22 LEU A 39 12.505 6.589 2.947 1.00 40.41 H new ATOM 0 HD23 LEU A 39 13.687 5.697 1.959 1.00 40.41 H new ATOM 575 N GLU A 40 10.211 3.416 1.419 1.00 53.50 N ATOM 576 CA GLU A 40 9.194 2.448 1.777 1.00 62.14 C ATOM 577 C GLU A 40 7.920 3.275 1.949 1.00 44.11 C ATOM 578 O GLU A 40 7.564 3.666 3.061 1.00 63.21 O ATOM 579 CB GLU A 40 9.572 1.596 3.021 1.00 54.32 C ATOM 580 CG GLU A 40 11.032 1.111 3.075 1.00 32.01 C ATOM 581 CD GLU A 40 12.052 2.227 3.358 1.00 23.24 C ATOM 582 OE1 GLU A 40 11.754 3.186 4.109 1.00 13.54 O ATOM 583 OE2 GLU A 40 13.166 2.138 2.793 1.00 4.54 O ATOM 0 H GLU A 40 10.371 4.096 2.162 1.00 53.50 H new ATOM 0 HA GLU A 40 9.065 1.685 1.009 1.00 62.14 H new ATOM 0 HB2 GLU A 40 9.369 2.183 3.917 1.00 54.32 H new ATOM 0 HB3 GLU A 40 8.917 0.725 3.056 1.00 54.32 H new ATOM 0 HG2 GLU A 40 11.122 0.347 3.847 1.00 32.01 H new ATOM 0 HG3 GLU A 40 11.282 0.637 2.126 1.00 32.01 H new ATOM 588 N SER A 41 7.301 3.630 0.825 1.00 63.20 N ATOM 589 CA SER A 41 6.095 4.437 0.756 1.00 24.25 C ATOM 590 C SER A 41 5.221 3.839 -0.332 1.00 1.44 C ATOM 591 O SER A 41 5.695 3.532 -1.434 1.00 35.13 O ATOM 592 CB SER A 41 6.454 5.903 0.498 1.00 20.23 C ATOM 593 OG SER A 41 5.335 6.691 0.135 1.00 44.21 O ATOM 0 H SER A 41 7.642 3.351 -0.095 1.00 63.20 H new ATOM 0 HA SER A 41 5.545 4.428 1.697 1.00 24.25 H new ATOM 0 HB2 SER A 41 6.911 6.322 1.394 1.00 20.23 H new ATOM 0 HB3 SER A 41 7.200 5.954 -0.295 1.00 20.23 H new ATOM 0 HG SER A 41 5.621 7.616 -0.016 1.00 44.21 H new ATOM 598 N LEU A 42 3.952 3.640 0.016 1.00 42.52 N ATOM 599 CA LEU A 42 2.949 2.991 -0.803 1.00 74.32 C ATOM 600 C LEU A 42 1.682 3.844 -0.717 1.00 61.10 C ATOM 601 O LEU A 42 1.146 4.002 0.384 1.00 61.22 O ATOM 602 CB LEU A 42 2.696 1.564 -0.305 1.00 60.21 C ATOM 603 CG LEU A 42 1.805 0.811 -1.316 1.00 24.35 C ATOM 604 CD1 LEU A 42 2.126 -0.674 -1.363 1.00 13.33 C ATOM 605 CD2 LEU A 42 0.307 1.027 -1.058 1.00 24.01 C ATOM 0 H LEU A 42 3.585 3.943 0.918 1.00 42.52 H new ATOM 0 HA LEU A 42 3.278 2.910 -1.839 1.00 74.32 H new ATOM 0 HB2 LEU A 42 3.643 1.039 -0.179 1.00 60.21 H new ATOM 0 HB3 LEU A 42 2.213 1.590 0.672 1.00 60.21 H new ATOM 0 HG LEU A 42 2.036 1.240 -2.291 1.00 24.35 H new ATOM 0 HD11 LEU A 42 1.475 -1.164 -2.087 1.00 13.33 H new ATOM 0 HD12 LEU A 42 3.166 -0.812 -1.658 1.00 13.33 H new ATOM 0 HD13 LEU A 42 1.967 -1.112 -0.378 1.00 13.33 H new ATOM 0 HD21 LEU A 42 -0.273 0.475 -1.798 1.00 24.01 H new ATOM 0 HD22 LEU A 42 0.055 0.670 -0.059 1.00 24.01 H new ATOM 0 HD23 LEU A 42 0.074 2.089 -1.133 1.00 24.01 H new ATOM 616 N VAL A 43 1.194 4.385 -1.837 1.00 31.14 N ATOM 617 CA VAL A 43 -0.077 5.110 -1.895 1.00 15.14 C ATOM 618 C VAL A 43 -0.853 4.644 -3.144 1.00 35.04 C ATOM 619 O VAL A 43 -0.259 4.281 -4.169 1.00 24.14 O ATOM 620 CB VAL A 43 0.202 6.636 -1.821 1.00 63.11 C ATOM 621 CG1 VAL A 43 -1.046 7.505 -2.026 1.00 1.33 C ATOM 622 CG2 VAL A 43 0.894 7.033 -0.514 1.00 62.21 C ATOM 0 H VAL A 43 1.674 4.331 -2.735 1.00 31.14 H new ATOM 0 HA VAL A 43 -0.720 4.891 -1.042 1.00 15.14 H new ATOM 0 HB VAL A 43 0.874 6.831 -2.656 1.00 63.11 H new ATOM 0 HG11 VAL A 43 -0.771 8.558 -1.960 1.00 1.33 H new ATOM 0 HG12 VAL A 43 -1.473 7.302 -3.008 1.00 1.33 H new ATOM 0 HG13 VAL A 43 -1.781 7.273 -1.255 1.00 1.33 H new ATOM 0 HG21 VAL A 43 1.069 8.109 -0.507 1.00 62.21 H new ATOM 0 HG22 VAL A 43 0.259 6.763 0.330 1.00 62.21 H new ATOM 0 HG23 VAL A 43 1.847 6.510 -0.433 1.00 62.21 H new ATOM 632 N GLY A 44 -2.191 4.651 -3.078 1.00 62.14 N ATOM 633 CA GLY A 44 -3.044 4.190 -4.177 1.00 74.42 C ATOM 634 C GLY A 44 -4.398 3.603 -3.768 1.00 40.20 C ATOM 635 O GLY A 44 -5.005 2.908 -4.589 1.00 64.01 O ATOM 0 H GLY A 44 -2.710 4.976 -2.262 1.00 62.14 H new ATOM 0 HA2 GLY A 44 -3.221 5.028 -4.851 1.00 74.42 H new ATOM 0 HA3 GLY A 44 -2.498 3.436 -4.744 1.00 74.42 H new ATOM 639 N GLY A 45 -4.888 3.841 -2.542 1.00 21.14 N ATOM 640 CA GLY A 45 -6.191 3.320 -2.127 1.00 41.41 C ATOM 641 C GLY A 45 -6.249 1.796 -1.976 1.00 23.14 C ATOM 642 O GLY A 45 -5.225 1.102 -1.996 1.00 74.10 O ATOM 0 H GLY A 45 -4.404 4.386 -1.829 1.00 21.14 H new ATOM 0 HA2 GLY A 45 -6.464 3.777 -1.176 1.00 41.41 H new ATOM 0 HA3 GLY A 45 -6.940 3.629 -2.856 1.00 41.41 H new ATOM 646 N VAL A 46 -7.460 1.268 -1.785 1.00 55.32 N ATOM 647 CA VAL A 46 -7.763 -0.160 -1.848 1.00 22.35 C ATOM 648 C VAL A 46 -9.207 -0.286 -2.374 1.00 35.45 C ATOM 649 O VAL A 46 -10.069 0.456 -1.907 1.00 3.14 O ATOM 650 CB VAL A 46 -7.471 -0.785 -0.450 1.00 23.11 C ATOM 651 CG1 VAL A 46 -8.492 -0.369 0.601 1.00 55.13 C ATOM 652 CG2 VAL A 46 -7.316 -2.298 -0.336 1.00 55.24 C ATOM 0 H VAL A 46 -8.279 1.840 -1.577 1.00 55.32 H new ATOM 0 HA VAL A 46 -7.139 -0.729 -2.537 1.00 22.35 H new ATOM 0 HB VAL A 46 -6.479 -0.368 -0.277 1.00 23.11 H new ATOM 0 HG11 VAL A 46 -8.241 -0.832 1.555 1.00 55.13 H new ATOM 0 HG12 VAL A 46 -8.481 0.715 0.710 1.00 55.13 H new ATOM 0 HG13 VAL A 46 -9.486 -0.692 0.291 1.00 55.13 H new ATOM 0 HG21 VAL A 46 -7.117 -2.566 0.702 1.00 55.24 H new ATOM 0 HG22 VAL A 46 -8.234 -2.784 -0.667 1.00 55.24 H new ATOM 0 HG23 VAL A 46 -6.486 -2.627 -0.961 1.00 55.24 H new ATOM 662 N ILE A 47 -9.483 -1.144 -3.366 1.00 72.40 N ATOM 663 CA ILE A 47 -10.786 -1.328 -4.038 1.00 44.50 C ATOM 664 C ILE A 47 -11.268 -2.742 -3.743 1.00 3.51 C ATOM 665 O ILE A 47 -10.727 -3.721 -4.272 1.00 14.13 O ATOM 666 CB ILE A 47 -10.668 -1.139 -5.563 1.00 43.23 C ATOM 667 CG1 ILE A 47 -10.191 0.273 -5.942 1.00 34.35 C ATOM 668 CG2 ILE A 47 -12.000 -1.420 -6.290 1.00 14.55 C ATOM 669 CD1 ILE A 47 -9.267 0.198 -7.150 1.00 60.33 C ATOM 0 H ILE A 47 -8.767 -1.764 -3.745 1.00 72.40 H new ATOM 0 HA ILE A 47 -11.488 -0.582 -3.665 1.00 44.50 H new ATOM 0 HB ILE A 47 -9.922 -1.866 -5.885 1.00 43.23 H new ATOM 0 HG12 ILE A 47 -11.048 0.908 -6.167 1.00 34.35 H new ATOM 0 HG13 ILE A 47 -9.669 0.728 -5.101 1.00 34.35 H new ATOM 0 HG21 ILE A 47 -11.867 -1.274 -7.362 1.00 14.55 H new ATOM 0 HG22 ILE A 47 -12.309 -2.448 -6.099 1.00 14.55 H new ATOM 0 HG23 ILE A 47 -12.766 -0.737 -5.923 1.00 14.55 H new ATOM 0 HD11 ILE A 47 -8.932 1.201 -7.415 1.00 60.33 H new ATOM 0 HD12 ILE A 47 -8.403 -0.422 -6.909 1.00 60.33 H new ATOM 0 HD13 ILE A 47 -9.804 -0.239 -7.992 1.00 60.33 H new ATOM 680 N PHE A 48 -12.168 -2.890 -2.786 1.00 12.45 N ATOM 681 CA PHE A 48 -12.689 -4.194 -2.355 1.00 3.54 C ATOM 682 C PHE A 48 -13.806 -4.676 -3.284 1.00 3.34 C ATOM 683 O PHE A 48 -14.462 -3.871 -3.946 1.00 13.54 O ATOM 684 CB PHE A 48 -13.207 -4.102 -0.918 1.00 51.12 C ATOM 685 CG PHE A 48 -12.169 -4.275 0.180 1.00 73.01 C ATOM 686 CD1 PHE A 48 -11.213 -3.273 0.444 1.00 4.11 C ATOM 687 CD2 PHE A 48 -12.204 -5.426 0.994 1.00 55.34 C ATOM 688 CE1 PHE A 48 -10.373 -3.383 1.568 1.00 53.40 C ATOM 689 CE2 PHE A 48 -11.348 -5.542 2.101 1.00 3.31 C ATOM 690 CZ PHE A 48 -10.460 -4.502 2.409 1.00 1.12 C ATOM 0 H PHE A 48 -12.568 -2.103 -2.275 1.00 12.45 H new ATOM 0 HA PHE A 48 -11.874 -4.917 -2.399 1.00 3.54 H new ATOM 0 HB2 PHE A 48 -13.686 -3.132 -0.787 1.00 51.12 H new ATOM 0 HB3 PHE A 48 -13.979 -4.859 -0.783 1.00 51.12 H new ATOM 0 HD1 PHE A 48 -11.125 -2.422 -0.215 1.00 4.11 H new ATOM 0 HD2 PHE A 48 -12.894 -6.224 0.764 1.00 55.34 H new ATOM 0 HE1 PHE A 48 -9.658 -2.602 1.784 1.00 53.40 H new ATOM 0 HE2 PHE A 48 -11.374 -6.431 2.714 1.00 3.31 H new ATOM 0 HZ PHE A 48 -9.843 -4.562 3.293 1.00 1.12 H new ATOM 699 N GLU A 49 -14.078 -5.986 -3.264 1.00 42.11 N ATOM 700 CA GLU A 49 -15.153 -6.615 -4.041 1.00 24.35 C ATOM 701 C GLU A 49 -16.487 -5.930 -3.778 1.00 62.43 C ATOM 702 O GLU A 49 -17.223 -5.645 -4.709 1.00 4.22 O ATOM 703 CB GLU A 49 -15.259 -8.102 -3.700 1.00 51.10 C ATOM 704 CG GLU A 49 -14.368 -9.005 -4.560 1.00 64.41 C ATOM 705 CD GLU A 49 -14.960 -9.356 -5.923 1.00 62.41 C ATOM 706 OE1 GLU A 49 -16.078 -9.924 -5.975 1.00 51.23 O ATOM 707 OE2 GLU A 49 -14.229 -9.209 -6.925 1.00 1.45 O ATOM 0 H GLU A 49 -13.549 -6.650 -2.698 1.00 42.11 H new ATOM 0 HA GLU A 49 -14.909 -6.508 -5.098 1.00 24.35 H new ATOM 0 HB2 GLU A 49 -14.997 -8.243 -2.651 1.00 51.10 H new ATOM 0 HB3 GLU A 49 -16.296 -8.417 -3.815 1.00 51.10 H new ATOM 0 HG2 GLU A 49 -13.408 -8.512 -4.710 1.00 64.41 H new ATOM 0 HG3 GLU A 49 -14.171 -9.928 -4.014 1.00 64.41 H new ATOM 712 N ASP A 50 -16.785 -5.617 -2.519 1.00 71.32 N ATOM 713 CA ASP A 50 -18.120 -5.226 -2.057 1.00 41.43 C ATOM 714 C ASP A 50 -18.491 -3.783 -2.432 1.00 31.32 C ATOM 715 O ASP A 50 -19.573 -3.307 -2.095 1.00 3.44 O ATOM 716 CB ASP A 50 -18.197 -5.437 -0.538 1.00 12.45 C ATOM 717 CG ASP A 50 -19.427 -6.254 -0.162 1.00 34.42 C ATOM 718 OD1 ASP A 50 -19.406 -7.492 -0.371 1.00 60.32 O ATOM 719 OD2 ASP A 50 -20.360 -5.713 0.462 1.00 21.13 O ATOM 0 H ASP A 50 -16.090 -5.628 -1.772 1.00 71.32 H new ATOM 0 HA ASP A 50 -18.850 -5.857 -2.564 1.00 41.43 H new ATOM 0 HB2 ASP A 50 -17.298 -5.947 -0.192 1.00 12.45 H new ATOM 0 HB3 ASP A 50 -18.230 -4.471 -0.034 1.00 12.45 H new ATOM 723 N GLY A 51 -17.578 -3.095 -3.116 1.00 52.30 N ATOM 724 CA GLY A 51 -17.688 -1.727 -3.581 1.00 75.10 C ATOM 725 C GLY A 51 -17.203 -0.774 -2.518 1.00 71.24 C ATOM 726 O GLY A 51 -17.961 0.078 -2.059 1.00 63.40 O ATOM 0 H GLY A 51 -16.684 -3.514 -3.374 1.00 52.30 H new ATOM 0 HA2 GLY A 51 -17.102 -1.597 -4.491 1.00 75.10 H new ATOM 0 HA3 GLY A 51 -18.724 -1.504 -3.834 1.00 75.10 H new ATOM 730 N ARG A 52 -15.952 -0.946 -2.086 1.00 40.20 N ATOM 731 CA ARG A 52 -15.391 -0.170 -0.990 1.00 52.53 C ATOM 732 C ARG A 52 -14.074 0.407 -1.481 1.00 41.11 C ATOM 733 O ARG A 52 -13.105 -0.354 -1.571 1.00 74.23 O ATOM 734 CB ARG A 52 -15.261 -0.969 0.314 1.00 33.43 C ATOM 735 CG ARG A 52 -16.375 -1.993 0.554 1.00 12.42 C ATOM 736 CD ARG A 52 -16.092 -2.857 1.790 1.00 20.04 C ATOM 737 NE ARG A 52 -16.416 -2.114 3.013 1.00 40.24 N ATOM 738 CZ ARG A 52 -16.837 -2.611 4.176 1.00 53.34 C ATOM 739 NH1 ARG A 52 -16.840 -3.915 4.416 1.00 4.53 N ATOM 740 NH2 ARG A 52 -17.269 -1.765 5.098 1.00 41.50 N ATOM 0 H ARG A 52 -15.306 -1.625 -2.487 1.00 40.20 H new ATOM 0 HA ARG A 52 -16.070 0.638 -0.718 1.00 52.53 H new ATOM 0 HB2 ARG A 52 -14.303 -1.489 0.311 1.00 33.43 H new ATOM 0 HB3 ARG A 52 -15.242 -0.271 1.151 1.00 33.43 H new ATOM 0 HG2 ARG A 52 -17.325 -1.474 0.682 1.00 12.42 H new ATOM 0 HG3 ARG A 52 -16.477 -2.633 -0.322 1.00 12.42 H new ATOM 0 HD2 ARG A 52 -16.682 -3.773 1.745 1.00 20.04 H new ATOM 0 HD3 ARG A 52 -15.043 -3.153 1.803 1.00 20.04 H new ATOM 0 HE ARG A 52 -16.307 -1.101 2.968 1.00 40.24 H new ATOM 0 HH11 ARG A 52 -16.514 -4.566 3.701 1.00 4.53 H new ATOM 0 HH12 ARG A 52 -17.168 -4.267 5.315 1.00 4.53 H new ATOM 0 HH21 ARG A 52 -17.273 -0.763 4.909 1.00 41.50 H new ATOM 0 HH22 ARG A 52 -17.597 -2.115 5.998 1.00 41.50 H new ATOM 751 N HIS A 53 -14.059 1.678 -1.888 1.00 21.04 N ATOM 752 CA HIS A 53 -12.809 2.386 -2.187 1.00 60.20 C ATOM 753 C HIS A 53 -12.387 3.246 -0.993 1.00 3.45 C ATOM 754 O HIS A 53 -13.215 3.681 -0.185 1.00 40.34 O ATOM 755 CB HIS A 53 -12.922 3.225 -3.468 1.00 14.21 C ATOM 756 CG HIS A 53 -11.616 3.655 -4.120 1.00 33.15 C ATOM 757 ND1 HIS A 53 -10.366 3.099 -3.988 1.00 43.23 N flip ATOM 758 CD2 HIS A 53 -11.503 4.657 -5.054 1.00 61.21 C flip ATOM 759 CE1 HIS A 53 -9.481 3.789 -4.824 1.00 64.24 C flip ATOM 760 NE2 HIS A 53 -10.225 4.712 -5.459 1.00 20.31 N flip ATOM 0 H HIS A 53 -14.900 2.241 -2.019 1.00 21.04 H new ATOM 0 HA HIS A 53 -12.034 1.640 -2.365 1.00 60.20 H new ATOM 0 HB2 HIS A 53 -13.496 2.655 -4.199 1.00 14.21 H new ATOM 0 HB3 HIS A 53 -13.499 4.121 -3.238 1.00 14.21 H new ATOM 0 HD1 HIS A 53 -10.124 2.315 -3.382 1.00 43.23 H new ATOM 0 HD2 HIS A 53 -12.305 5.291 -5.402 1.00 61.21 H new ATOM 0 HE1 HIS A 53 -8.421 3.616 -4.936 1.00 64.24 H new ATOM 767 N TYR A 54 -11.081 3.501 -0.885 1.00 24.34 N ATOM 768 CA TYR A 54 -10.438 4.234 0.198 1.00 15.32 C ATOM 769 C TYR A 54 -9.138 4.861 -0.310 1.00 4.53 C ATOM 770 O TYR A 54 -8.757 4.621 -1.454 1.00 15.21 O ATOM 771 CB TYR A 54 -10.108 3.267 1.333 1.00 1.13 C ATOM 772 CG TYR A 54 -11.224 2.363 1.815 1.00 43.51 C ATOM 773 CD1 TYR A 54 -11.455 1.114 1.218 1.00 55.43 C ATOM 774 CD2 TYR A 54 -12.010 2.762 2.898 1.00 55.22 C ATOM 775 CE1 TYR A 54 -12.411 0.242 1.756 1.00 44.22 C ATOM 776 CE2 TYR A 54 -13.043 1.953 3.381 1.00 75.43 C ATOM 777 CZ TYR A 54 -13.213 0.661 2.839 1.00 62.01 C ATOM 778 OH TYR A 54 -14.088 -0.215 3.398 1.00 3.55 O ATOM 0 H TYR A 54 -10.413 3.184 -1.588 1.00 24.34 H new ATOM 0 HA TYR A 54 -11.109 5.015 0.555 1.00 15.32 H new ATOM 0 HB2 TYR A 54 -9.278 2.638 1.011 1.00 1.13 H new ATOM 0 HB3 TYR A 54 -9.754 3.851 2.183 1.00 1.13 H new ATOM 0 HD1 TYR A 54 -10.894 0.824 0.342 1.00 55.43 H new ATOM 0 HD2 TYR A 54 -11.816 3.713 3.371 1.00 55.22 H new ATOM 0 HE1 TYR A 54 -12.534 -0.748 1.343 1.00 44.22 H new ATOM 0 HE2 TYR A 54 -13.702 2.312 4.158 1.00 75.43 H new ATOM 0 HH TYR A 54 -14.565 0.224 4.133 1.00 3.55 H new ATOM 787 N THR A 55 -8.415 5.596 0.545 1.00 72.43 N ATOM 788 CA THR A 55 -7.137 6.226 0.221 1.00 24.43 C ATOM 789 C THR A 55 -6.067 5.802 1.239 1.00 44.51 C ATOM 790 O THR A 55 -5.957 6.397 2.312 1.00 34.02 O ATOM 791 CB THR A 55 -7.308 7.753 0.151 1.00 33.41 C ATOM 792 OG1 THR A 55 -7.933 8.255 1.329 1.00 11.44 O ATOM 793 CG2 THR A 55 -8.168 8.174 -1.044 1.00 40.31 C ATOM 0 H THR A 55 -8.714 5.771 1.504 1.00 72.43 H new ATOM 0 HA THR A 55 -6.799 5.892 -0.760 1.00 24.43 H new ATOM 0 HB THR A 55 -6.304 8.166 0.047 1.00 33.41 H new ATOM 0 HG1 THR A 55 -7.528 7.838 2.118 1.00 11.44 H new ATOM 0 HG21 THR A 55 -8.265 9.260 -1.058 1.00 40.31 H new ATOM 0 HG22 THR A 55 -7.696 7.840 -1.968 1.00 40.31 H new ATOM 0 HG23 THR A 55 -9.156 7.723 -0.958 1.00 40.31 H new ATOM 801 N PHE A 56 -5.302 4.752 0.940 1.00 72.04 N ATOM 802 CA PHE A 56 -4.187 4.324 1.770 1.00 20.45 C ATOM 803 C PHE A 56 -3.054 5.325 1.661 1.00 72.44 C ATOM 804 O PHE A 56 -2.674 5.677 0.540 1.00 75.23 O ATOM 805 CB PHE A 56 -3.635 2.970 1.300 1.00 32.04 C ATOM 806 CG PHE A 56 -3.991 1.753 2.120 1.00 13.15 C ATOM 807 CD1 PHE A 56 -3.994 1.779 3.528 1.00 51.24 C ATOM 808 CD2 PHE A 56 -4.174 0.537 1.453 1.00 1.24 C ATOM 809 CE1 PHE A 56 -4.081 0.581 4.256 1.00 72.14 C ATOM 810 CE2 PHE A 56 -4.256 -0.656 2.176 1.00 1.55 C ATOM 811 CZ PHE A 56 -4.155 -0.644 3.578 1.00 52.44 C ATOM 0 H PHE A 56 -5.443 4.175 0.111 1.00 72.04 H new ATOM 0 HA PHE A 56 -4.554 4.245 2.793 1.00 20.45 H new ATOM 0 HB2 PHE A 56 -3.980 2.801 0.280 1.00 32.04 H new ATOM 0 HB3 PHE A 56 -2.548 3.044 1.261 1.00 32.04 H new ATOM 0 HD1 PHE A 56 -3.929 2.723 4.049 1.00 51.24 H new ATOM 0 HD2 PHE A 56 -4.252 0.520 0.376 1.00 1.24 H new ATOM 0 HE1 PHE A 56 -4.091 0.603 5.336 1.00 72.14 H new ATOM 0 HE2 PHE A 56 -4.398 -1.592 1.655 1.00 1.55 H new ATOM 0 HZ PHE A 56 -4.135 -1.572 4.129 1.00 52.44 H new ATOM 820 N VAL A 57 -2.452 5.663 2.800 1.00 71.44 N ATOM 821 CA VAL A 57 -1.225 6.430 2.867 1.00 24.41 C ATOM 822 C VAL A 57 -0.310 5.794 3.912 1.00 75.24 C ATOM 823 O VAL A 57 -0.619 5.846 5.101 1.00 53.52 O ATOM 824 CB VAL A 57 -1.523 7.917 3.139 1.00 11.42 C ATOM 825 CG1 VAL A 57 -0.232 8.733 3.036 1.00 20.02 C ATOM 826 CG2 VAL A 57 -2.516 8.501 2.124 1.00 63.14 C ATOM 0 H VAL A 57 -2.817 5.403 3.716 1.00 71.44 H new ATOM 0 HA VAL A 57 -0.706 6.407 1.909 1.00 24.41 H new ATOM 0 HB VAL A 57 -1.954 7.974 4.139 1.00 11.42 H new ATOM 0 HG11 VAL A 57 -0.449 9.784 3.229 1.00 20.02 H new ATOM 0 HG12 VAL A 57 0.487 8.370 3.770 1.00 20.02 H new ATOM 0 HG13 VAL A 57 0.186 8.627 2.035 1.00 20.02 H new ATOM 0 HG21 VAL A 57 -2.697 9.551 2.354 1.00 63.14 H new ATOM 0 HG22 VAL A 57 -2.102 8.416 1.119 1.00 63.14 H new ATOM 0 HG23 VAL A 57 -3.456 7.951 2.177 1.00 63.14 H new ATOM 836 N TYR A 58 0.776 5.151 3.475 1.00 60.11 N ATOM 837 CA TYR A 58 1.857 4.695 4.350 1.00 74.21 C ATOM 838 C TYR A 58 3.055 5.634 4.205 1.00 43.12 C ATOM 839 O TYR A 58 3.769 5.535 3.205 1.00 54.11 O ATOM 840 CB TYR A 58 2.227 3.242 4.011 1.00 22.31 C ATOM 841 CG TYR A 58 3.215 2.574 4.958 1.00 21.03 C ATOM 842 CD1 TYR A 58 2.932 2.492 6.334 1.00 21.02 C ATOM 843 CD2 TYR A 58 4.372 1.947 4.459 1.00 61.10 C ATOM 844 CE1 TYR A 58 3.745 1.741 7.199 1.00 4.32 C ATOM 845 CE2 TYR A 58 5.200 1.201 5.318 1.00 2.45 C ATOM 846 CZ TYR A 58 4.882 1.079 6.691 1.00 20.33 C ATOM 847 OH TYR A 58 5.658 0.303 7.499 1.00 3.14 O ATOM 0 H TYR A 58 0.930 4.930 2.491 1.00 60.11 H new ATOM 0 HA TYR A 58 1.532 4.717 5.390 1.00 74.21 H new ATOM 0 HB2 TYR A 58 1.313 2.649 3.992 1.00 22.31 H new ATOM 0 HB3 TYR A 58 2.644 3.218 3.004 1.00 22.31 H new ATOM 0 HD1 TYR A 58 2.075 3.015 6.732 1.00 21.02 H new ATOM 0 HD2 TYR A 58 4.625 2.039 3.413 1.00 61.10 H new ATOM 0 HE1 TYR A 58 3.500 1.671 8.249 1.00 4.32 H new ATOM 0 HE2 TYR A 58 6.084 0.719 4.927 1.00 2.45 H new ATOM 0 HH TYR A 58 6.397 -0.075 6.978 1.00 3.14 H new ATOM 856 N GLU A 59 3.275 6.545 5.164 1.00 61.30 N ATOM 857 CA GLU A 59 4.501 7.349 5.208 1.00 71.34 C ATOM 858 C GLU A 59 5.517 6.648 6.108 1.00 32.21 C ATOM 859 O GLU A 59 5.440 6.731 7.333 1.00 55.31 O ATOM 860 CB GLU A 59 4.286 8.833 5.577 1.00 31.43 C ATOM 861 CG GLU A 59 3.712 9.163 6.977 1.00 1.55 C ATOM 862 CD GLU A 59 4.514 10.171 7.828 1.00 3.15 C ATOM 863 OE1 GLU A 59 5.444 10.844 7.323 1.00 73.21 O ATOM 864 OE2 GLU A 59 4.156 10.379 9.013 1.00 44.10 O ATOM 0 H GLU A 59 2.618 6.742 5.919 1.00 61.30 H new ATOM 0 HA GLU A 59 4.895 7.408 4.193 1.00 71.34 H new ATOM 0 HB2 GLU A 59 5.245 9.342 5.482 1.00 31.43 H new ATOM 0 HB3 GLU A 59 3.619 9.268 4.833 1.00 31.43 H new ATOM 0 HG2 GLU A 59 2.702 9.552 6.849 1.00 1.55 H new ATOM 0 HG3 GLU A 59 3.627 8.233 7.539 1.00 1.55 H new ATOM 869 N ASN A 60 6.451 5.929 5.486 1.00 61.23 N ATOM 870 CA ASN A 60 7.563 5.188 6.075 1.00 4.33 C ATOM 871 C ASN A 60 7.153 4.061 7.012 1.00 32.23 C ATOM 872 O ASN A 60 7.548 2.921 6.752 1.00 4.32 O ATOM 873 CB ASN A 60 8.629 6.108 6.708 1.00 34.14 C ATOM 874 CG ASN A 60 10.034 5.482 6.741 1.00 64.00 C ATOM 875 OD1 ASN A 60 10.185 4.177 6.931 1.00 15.12 O flip ATOM 876 ND2 ASN A 60 11.042 6.167 6.582 1.00 24.02 N flip ATOM 0 H ASN A 60 6.447 5.844 4.470 1.00 61.23 H new ATOM 0 HA ASN A 60 8.029 4.692 5.224 1.00 4.33 H new ATOM 0 HB2 ASN A 60 8.669 7.043 6.150 1.00 34.14 H new ATOM 0 HB3 ASN A 60 8.326 6.357 7.725 1.00 34.14 H new ATOM 0 HD21 ASN A 60 10.957 7.173 6.434 1.00 24.02 H new ATOM 0 HD22 ASN A 60 11.963 5.730 6.598 1.00 24.02 H new ATOM 882 N GLU A 61 6.487 4.375 8.123 1.00 64.43 N ATOM 883 CA GLU A 61 6.135 3.455 9.199 1.00 14.31 C ATOM 884 C GLU A 61 4.729 3.702 9.775 1.00 1.52 C ATOM 885 O GLU A 61 4.320 2.951 10.660 1.00 41.53 O ATOM 886 CB GLU A 61 7.216 3.445 10.300 1.00 64.24 C ATOM 887 CG GLU A 61 8.567 2.979 9.737 1.00 63.12 C ATOM 888 CD GLU A 61 9.505 2.334 10.751 1.00 0.21 C ATOM 889 OE1 GLU A 61 10.279 3.082 11.392 1.00 72.23 O ATOM 890 OE2 GLU A 61 9.606 1.084 10.762 1.00 11.43 O ATOM 0 H GLU A 61 6.163 5.325 8.304 1.00 64.43 H new ATOM 0 HA GLU A 61 6.099 2.460 8.755 1.00 14.31 H new ATOM 0 HB2 GLU A 61 7.319 4.444 10.723 1.00 64.24 H new ATOM 0 HB3 GLU A 61 6.908 2.785 11.111 1.00 64.24 H new ATOM 0 HG2 GLU A 61 8.381 2.266 8.933 1.00 63.12 H new ATOM 0 HG3 GLU A 61 9.072 3.836 9.292 1.00 63.12 H new ATOM 895 N ASP A 62 3.956 4.674 9.273 1.00 73.20 N ATOM 896 CA ASP A 62 2.646 5.053 9.824 1.00 34.04 C ATOM 897 C ASP A 62 1.581 4.957 8.728 1.00 15.14 C ATOM 898 O ASP A 62 1.701 5.634 7.700 1.00 51.53 O ATOM 899 CB ASP A 62 2.716 6.470 10.421 1.00 31.41 C ATOM 900 CG ASP A 62 2.542 6.451 11.936 1.00 61.30 C ATOM 901 OD1 ASP A 62 3.552 6.313 12.661 1.00 21.32 O ATOM 902 OD2 ASP A 62 1.400 6.590 12.428 1.00 35.25 O ATOM 0 H ASP A 62 4.226 5.228 8.460 1.00 73.20 H new ATOM 0 HA ASP A 62 2.371 4.368 10.626 1.00 34.04 H new ATOM 0 HB2 ASP A 62 3.675 6.924 10.170 1.00 31.41 H new ATOM 0 HB3 ASP A 62 1.941 7.093 9.973 1.00 31.41 H new ATOM 906 N LEU A 63 0.570 4.090 8.910 1.00 41.11 N ATOM 907 CA LEU A 63 -0.349 3.639 7.855 1.00 20.45 C ATOM 908 C LEU A 63 -1.767 4.172 8.099 1.00 75.22 C ATOM 909 O LEU A 63 -2.389 3.839 9.109 1.00 13.21 O ATOM 910 CB LEU A 63 -0.349 2.088 7.799 1.00 15.35 C ATOM 911 CG LEU A 63 -0.579 1.430 6.417 1.00 13.54 C ATOM 912 CD1 LEU A 63 -1.232 0.050 6.584 1.00 20.33 C ATOM 913 CD2 LEU A 63 -1.419 2.248 5.432 1.00 11.13 C ATOM 0 H LEU A 63 0.366 3.674 9.819 1.00 41.11 H new ATOM 0 HA LEU A 63 -0.008 4.032 6.897 1.00 20.45 H new ATOM 0 HB2 LEU A 63 0.607 1.736 8.186 1.00 15.35 H new ATOM 0 HB3 LEU A 63 -1.120 1.725 8.478 1.00 15.35 H new ATOM 0 HG LEU A 63 0.419 1.357 5.984 1.00 13.54 H new ATOM 0 HD11 LEU A 63 -1.387 -0.400 5.603 1.00 20.33 H new ATOM 0 HD12 LEU A 63 -0.581 -0.591 7.178 1.00 20.33 H new ATOM 0 HD13 LEU A 63 -2.192 0.160 7.089 1.00 20.33 H new ATOM 0 HD21 LEU A 63 -1.520 1.698 4.496 1.00 11.13 H new ATOM 0 HD22 LEU A 63 -2.407 2.426 5.857 1.00 11.13 H new ATOM 0 HD23 LEU A 63 -0.929 3.203 5.241 1.00 11.13 H new ATOM 924 N VAL A 64 -2.325 4.967 7.181 1.00 20.44 N ATOM 925 CA VAL A 64 -3.586 5.692 7.377 1.00 1.31 C ATOM 926 C VAL A 64 -4.539 5.425 6.211 1.00 53.41 C ATOM 927 O VAL A 64 -4.099 5.084 5.111 1.00 21.33 O ATOM 928 CB VAL A 64 -3.321 7.213 7.497 1.00 1.14 C ATOM 929 CG1 VAL A 64 -4.431 7.912 8.299 1.00 44.43 C ATOM 930 CG2 VAL A 64 -1.956 7.542 8.108 1.00 14.33 C ATOM 0 H VAL A 64 -1.907 5.128 6.265 1.00 20.44 H new ATOM 0 HA VAL A 64 -4.045 5.338 8.300 1.00 1.31 H new ATOM 0 HB VAL A 64 -3.319 7.592 6.475 1.00 1.14 H new ATOM 0 HG11 VAL A 64 -4.216 8.978 8.365 1.00 44.43 H new ATOM 0 HG12 VAL A 64 -5.388 7.766 7.799 1.00 44.43 H new ATOM 0 HG13 VAL A 64 -4.477 7.488 9.302 1.00 44.43 H new ATOM 0 HG21 VAL A 64 -1.834 8.624 8.164 1.00 14.33 H new ATOM 0 HG22 VAL A 64 -1.894 7.118 9.110 1.00 14.33 H new ATOM 0 HG23 VAL A 64 -1.167 7.119 7.486 1.00 14.33 H new ATOM 940 N TYR A 65 -5.840 5.636 6.434 1.00 14.23 N ATOM 941 CA TYR A 65 -6.885 5.724 5.424 1.00 44.21 C ATOM 942 C TYR A 65 -8.153 6.296 6.064 1.00 21.04 C ATOM 943 O TYR A 65 -8.224 6.416 7.293 1.00 55.11 O ATOM 944 CB TYR A 65 -7.185 4.338 4.837 1.00 14.41 C ATOM 945 CG TYR A 65 -7.662 3.326 5.862 1.00 34.23 C ATOM 946 CD1 TYR A 65 -9.023 3.267 6.230 1.00 4.41 C ATOM 947 CD2 TYR A 65 -6.743 2.423 6.426 1.00 33.02 C ATOM 948 CE1 TYR A 65 -9.467 2.270 7.120 1.00 0.35 C ATOM 949 CE2 TYR A 65 -7.179 1.442 7.331 1.00 14.42 C ATOM 950 CZ TYR A 65 -8.546 1.342 7.665 1.00 32.04 C ATOM 951 OH TYR A 65 -8.945 0.356 8.516 1.00 12.55 O ATOM 0 H TYR A 65 -6.206 5.756 7.378 1.00 14.23 H new ATOM 0 HA TYR A 65 -6.547 6.376 4.618 1.00 44.21 H new ATOM 0 HB2 TYR A 65 -7.944 4.439 4.061 1.00 14.41 H new ATOM 0 HB3 TYR A 65 -6.285 3.956 4.355 1.00 14.41 H new ATOM 0 HD1 TYR A 65 -9.723 3.985 5.830 1.00 4.41 H new ATOM 0 HD2 TYR A 65 -5.698 2.484 6.162 1.00 33.02 H new ATOM 0 HE1 TYR A 65 -10.512 2.213 7.388 1.00 0.35 H new ATOM 0 HE2 TYR A 65 -6.466 0.762 7.773 1.00 14.42 H new ATOM 0 HH TYR A 65 -8.169 -0.181 8.782 1.00 12.55 H new ATOM 960 N GLU A 66 -9.178 6.540 5.239 1.00 0.13 N ATOM 961 CA GLU A 66 -10.551 6.764 5.681 1.00 43.10 C ATOM 962 C GLU A 66 -11.547 6.047 4.771 1.00 24.12 C ATOM 963 O GLU A 66 -12.059 5.018 5.199 1.00 61.24 O ATOM 964 CB GLU A 66 -10.868 8.250 5.769 1.00 20.45 C ATOM 965 CG GLU A 66 -10.360 8.903 7.058 1.00 2.55 C ATOM 966 CD GLU A 66 -11.075 10.234 7.253 1.00 33.14 C ATOM 967 OE1 GLU A 66 -10.883 11.142 6.412 1.00 23.01 O ATOM 968 OE2 GLU A 66 -11.904 10.345 8.186 1.00 53.52 O ATOM 0 H GLU A 66 -9.069 6.587 4.226 1.00 0.13 H new ATOM 0 HA GLU A 66 -10.647 6.343 6.682 1.00 43.10 H new ATOM 0 HB2 GLU A 66 -10.426 8.760 4.913 1.00 20.45 H new ATOM 0 HB3 GLU A 66 -11.947 8.389 5.700 1.00 20.45 H new ATOM 0 HG2 GLU A 66 -10.544 8.248 7.910 1.00 2.55 H new ATOM 0 HG3 GLU A 66 -9.283 9.059 7.002 1.00 2.55 H new ATOM 973 N GLU A 67 -11.819 6.573 3.566 1.00 52.20 N ATOM 974 CA GLU A 67 -12.821 6.157 2.571 1.00 53.23 C ATOM 975 C GLU A 67 -12.785 7.135 1.383 1.00 55.20 C ATOM 976 O GLU A 67 -12.558 8.337 1.581 1.00 72.20 O ATOM 977 CB GLU A 67 -14.216 6.117 3.219 1.00 2.24 C ATOM 978 CG GLU A 67 -15.319 5.759 2.219 1.00 31.23 C ATOM 979 CD GLU A 67 -16.637 5.379 2.892 1.00 12.53 C ATOM 980 OE1 GLU A 67 -16.903 5.820 4.038 1.00 62.34 O ATOM 981 OE2 GLU A 67 -17.376 4.575 2.281 1.00 42.14 O ATOM 0 H GLU A 67 -11.291 7.379 3.231 1.00 52.20 H new ATOM 0 HA GLU A 67 -12.594 5.155 2.206 1.00 53.23 H new ATOM 0 HB2 GLU A 67 -14.215 5.389 4.030 1.00 2.24 H new ATOM 0 HB3 GLU A 67 -14.434 7.088 3.663 1.00 2.24 H new ATOM 0 HG2 GLU A 67 -15.488 6.606 1.555 1.00 31.23 H new ATOM 0 HG3 GLU A 67 -14.983 4.929 1.598 1.00 31.23 H new ATOM 986 N GLU A 68 -13.023 6.623 0.169 1.00 60.42 N ATOM 987 CA GLU A 68 -13.255 7.397 -1.041 1.00 43.10 C ATOM 988 C GLU A 68 -14.733 7.272 -1.382 1.00 35.25 C ATOM 989 O GLU A 68 -15.242 6.162 -1.527 1.00 61.44 O ATOM 990 CB GLU A 68 -12.392 6.918 -2.230 1.00 41.34 C ATOM 991 CG GLU A 68 -11.814 8.156 -2.927 1.00 1.31 C ATOM 992 CD GLU A 68 -11.104 7.853 -4.244 1.00 3.53 C ATOM 993 OE1 GLU A 68 -11.801 7.614 -5.260 1.00 2.21 O ATOM 994 OE2 GLU A 68 -9.859 7.995 -4.296 1.00 3.55 O ATOM 0 H GLU A 68 -13.059 5.617 0.004 1.00 60.42 H new ATOM 0 HA GLU A 68 -12.971 8.434 -0.859 1.00 43.10 H new ATOM 0 HB2 GLU A 68 -11.590 6.268 -1.881 1.00 41.34 H new ATOM 0 HB3 GLU A 68 -12.994 6.335 -2.927 1.00 41.34 H new ATOM 0 HG2 GLU A 68 -12.621 8.864 -3.116 1.00 1.31 H new ATOM 0 HG3 GLU A 68 -11.112 8.646 -2.252 1.00 1.31 H new