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 180:sc= 0 USER MOD Set 1.2: A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 10 GLN : amide:sc= 0 X(o=0.13,f=0.17) USER MOD Set 2.2: A 14 THR OG1 : rot 93:sc= 0.133 USER MOD Single : A 7 MET CE :methyl -163:sc=-0.00609 (180deg=-0.319) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 147:sc= 0.555 USER MOD Single : A 20 HIS : no HD1:sc= -0.0132 X(o=-0.013,f=-0.2) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -149:sc= -0.154 (180deg=-0.513) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 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 -11:sc= 0.237 USER MOD Single : A 53 HIS : no HE2:sc= -0.494 K(o=-0.49,f=-1.4) USER MOD Single : A 54 TYR OH : rot 55:sc= 1.3 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0663 USER MOD Single : A 58 TYR OH : rot -88:sc= 0.128 USER MOD Single : A 60 ASN :FLIP amide:sc= -0.0239 F(o=-1.4!,f=-0.024) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N MET A 7 17.990 -0.385 -1.060 1.00 54.33 N ATOM 88 CA MET A 7 16.642 -0.054 -0.619 1.00 55.33 C ATOM 89 C MET A 7 15.649 -1.136 -1.072 1.00 11.11 C ATOM 90 O MET A 7 16.017 -2.059 -1.810 1.00 0.22 O ATOM 91 CB MET A 7 16.250 1.352 -1.107 1.00 41.21 C ATOM 92 CG MET A 7 16.243 1.514 -2.633 1.00 40.03 C ATOM 93 SD MET A 7 15.353 2.975 -3.214 1.00 1.31 S ATOM 94 CE MET A 7 13.657 2.397 -2.931 1.00 4.32 C ATOM 0 HA MET A 7 16.613 -0.033 0.470 1.00 55.33 H new ATOM 0 HB2 MET A 7 15.259 1.593 -0.724 1.00 41.21 H new ATOM 0 HB3 MET A 7 16.942 2.078 -0.680 1.00 41.21 H new ATOM 0 HG2 MET A 7 17.273 1.564 -2.987 1.00 40.03 H new ATOM 0 HG3 MET A 7 15.795 0.627 -3.080 1.00 40.03 H new ATOM 0 HE1 MET A 7 12.962 3.019 -3.495 1.00 4.32 H new ATOM 0 HE2 MET A 7 13.566 1.361 -3.259 1.00 4.32 H new ATOM 0 HE3 MET A 7 13.423 2.463 -1.869 1.00 4.32 H new ATOM 102 N LYS A 8 14.397 -0.989 -0.631 1.00 0.12 N ATOM 103 CA LYS A 8 13.265 -1.871 -0.923 1.00 13.44 C ATOM 104 C LYS A 8 12.961 -1.970 -2.419 1.00 33.12 C ATOM 105 O LYS A 8 13.615 -1.336 -3.252 1.00 12.14 O ATOM 106 CB LYS A 8 12.007 -1.413 -0.154 1.00 3.24 C ATOM 107 CG LYS A 8 12.178 -1.472 1.367 1.00 21.22 C ATOM 108 CD LYS A 8 10.821 -1.493 2.079 1.00 0.10 C ATOM 109 CE LYS A 8 11.063 -1.366 3.580 1.00 52.21 C ATOM 110 NZ LYS A 8 9.868 -1.701 4.384 1.00 63.31 N ATOM 0 H LYS A 8 14.132 -0.210 -0.029 1.00 0.12 H new ATOM 0 HA LYS A 8 13.552 -2.868 -0.588 1.00 13.44 H new ATOM 0 HB2 LYS A 8 11.761 -0.392 -0.447 1.00 3.24 H new ATOM 0 HB3 LYS A 8 11.163 -2.040 -0.443 1.00 3.24 H new ATOM 0 HG2 LYS A 8 12.747 -2.362 1.637 1.00 21.22 H new ATOM 0 HG3 LYS A 8 12.755 -0.611 1.704 1.00 21.22 H new ATOM 0 HD2 LYS A 8 10.194 -0.674 1.725 1.00 0.10 H new ATOM 0 HD3 LYS A 8 10.291 -2.419 1.857 1.00 0.10 H new ATOM 0 HE2 LYS A 8 11.884 -2.022 3.868 1.00 52.21 H new ATOM 0 HE3 LYS A 8 11.375 -0.347 3.808 1.00 52.21 H new ATOM 0 HZ1 LYS A 8 10.090 -1.598 5.395 1.00 63.31 H new ATOM 0 HZ2 LYS A 8 9.089 -1.059 4.133 1.00 63.31 H new ATOM 0 HZ3 LYS A 8 9.583 -2.682 4.191 1.00 63.31 H new ATOM 120 N THR A 9 11.965 -2.788 -2.754 1.00 35.53 N ATOM 121 CA THR A 9 11.482 -2.980 -4.108 1.00 14.03 C ATOM 122 C THR A 9 9.964 -2.769 -4.151 1.00 55.24 C ATOM 123 O THR A 9 9.304 -2.684 -3.108 1.00 11.41 O ATOM 124 CB THR A 9 11.932 -4.364 -4.617 1.00 60.31 C ATOM 125 OG1 THR A 9 11.555 -5.436 -3.768 1.00 24.34 O ATOM 126 CG2 THR A 9 13.446 -4.441 -4.762 1.00 40.21 C ATOM 0 H THR A 9 11.461 -3.349 -2.067 1.00 35.53 H new ATOM 0 HA THR A 9 11.912 -2.242 -4.785 1.00 14.03 H new ATOM 0 HB THR A 9 11.429 -4.469 -5.578 1.00 60.31 H new ATOM 0 HG1 THR A 9 11.367 -6.231 -4.309 1.00 24.34 H new ATOM 0 HG21 THR A 9 13.727 -5.430 -5.123 1.00 40.21 H new ATOM 0 HG22 THR A 9 13.782 -3.686 -5.473 1.00 40.21 H new ATOM 0 HG23 THR A 9 13.914 -4.261 -3.794 1.00 40.21 H new ATOM 134 N GLN A 10 9.419 -2.707 -5.371 1.00 75.55 N ATOM 135 CA GLN A 10 7.995 -2.558 -5.670 1.00 73.42 C ATOM 136 C GLN A 10 7.195 -3.673 -4.987 1.00 20.32 C ATOM 137 O GLN A 10 6.109 -3.410 -4.473 1.00 11.32 O ATOM 138 CB GLN A 10 7.851 -2.559 -7.212 1.00 1.42 C ATOM 139 CG GLN A 10 6.630 -1.830 -7.793 1.00 35.24 C ATOM 140 CD GLN A 10 5.391 -2.679 -7.978 1.00 73.44 C ATOM 141 OE1 GLN A 10 5.301 -3.518 -8.874 1.00 62.25 O ATOM 142 NE2 GLN A 10 4.370 -2.404 -7.201 1.00 2.34 N ATOM 0 H GLN A 10 9.988 -2.762 -6.215 1.00 75.55 H new ATOM 0 HA GLN A 10 7.591 -1.623 -5.281 1.00 73.42 H new ATOM 0 HB2 GLN A 10 8.749 -2.111 -7.638 1.00 1.42 H new ATOM 0 HB3 GLN A 10 7.821 -3.595 -7.550 1.00 1.42 H new ATOM 0 HG2 GLN A 10 6.382 -0.994 -7.138 1.00 35.24 H new ATOM 0 HG3 GLN A 10 6.907 -1.407 -8.759 1.00 35.24 H new ATOM 0 HE21 GLN A 10 4.464 -1.705 -6.464 1.00 2.34 H new ATOM 0 HE22 GLN A 10 3.483 -2.889 -7.334 1.00 2.34 H new ATOM 149 N GLU A 11 7.777 -4.877 -4.911 1.00 22.22 N ATOM 150 CA GLU A 11 7.262 -6.027 -4.177 1.00 62.45 C ATOM 151 C GLU A 11 6.927 -5.641 -2.746 1.00 23.23 C ATOM 152 O GLU A 11 5.771 -5.758 -2.348 1.00 31.21 O ATOM 153 CB GLU A 11 8.328 -7.140 -4.151 1.00 32.24 C ATOM 154 CG GLU A 11 8.375 -7.963 -5.454 1.00 40.01 C ATOM 155 CD GLU A 11 9.790 -8.363 -5.890 1.00 60.33 C ATOM 156 OE1 GLU A 11 10.759 -7.618 -5.592 1.00 73.41 O ATOM 157 OE2 GLU A 11 9.955 -9.330 -6.667 1.00 15.32 O ATOM 0 H GLU A 11 8.659 -5.079 -5.383 1.00 22.22 H new ATOM 0 HA GLU A 11 6.359 -6.378 -4.676 1.00 62.45 H new ATOM 0 HB2 GLU A 11 9.307 -6.694 -3.975 1.00 32.24 H new ATOM 0 HB3 GLU A 11 8.127 -7.808 -3.313 1.00 32.24 H new ATOM 0 HG2 GLU A 11 7.778 -8.865 -5.323 1.00 40.01 H new ATOM 0 HG3 GLU A 11 7.910 -7.386 -6.253 1.00 40.01 H new ATOM 162 N GLU A 12 7.945 -5.223 -1.984 1.00 14.00 N ATOM 163 CA GLU A 12 7.872 -5.071 -0.539 1.00 40.01 C ATOM 164 C GLU A 12 6.766 -4.091 -0.167 1.00 32.52 C ATOM 165 O GLU A 12 5.915 -4.402 0.660 1.00 42.35 O ATOM 166 CB GLU A 12 9.225 -4.603 0.023 1.00 14.12 C ATOM 167 CG GLU A 12 10.315 -5.674 -0.088 1.00 3.22 C ATOM 168 CD GLU A 12 11.518 -5.333 0.808 1.00 60.24 C ATOM 169 OE1 GLU A 12 11.416 -5.402 2.053 1.00 43.01 O ATOM 170 OE2 GLU A 12 12.585 -4.975 0.251 1.00 20.43 O ATOM 0 H GLU A 12 8.857 -4.978 -2.369 1.00 14.00 H new ATOM 0 HA GLU A 12 7.637 -6.040 -0.098 1.00 40.01 H new ATOM 0 HB2 GLU A 12 9.545 -3.708 -0.511 1.00 14.12 H new ATOM 0 HB3 GLU A 12 9.102 -4.323 1.069 1.00 14.12 H new ATOM 0 HG2 GLU A 12 9.907 -6.644 0.198 1.00 3.22 H new ATOM 0 HG3 GLU A 12 10.642 -5.759 -1.124 1.00 3.22 H new ATOM 175 N LEU A 13 6.754 -2.915 -0.791 1.00 40.31 N ATOM 176 CA LEU A 13 5.777 -1.867 -0.508 1.00 63.25 C ATOM 177 C LEU A 13 4.364 -2.391 -0.740 1.00 3.30 C ATOM 178 O LEU A 13 3.481 -2.203 0.097 1.00 32.42 O ATOM 179 CB LEU A 13 6.035 -0.670 -1.444 1.00 20.53 C ATOM 180 CG LEU A 13 7.083 0.376 -1.019 1.00 11.34 C ATOM 181 CD1 LEU A 13 8.198 -0.155 -0.116 1.00 55.13 C ATOM 182 CD2 LEU A 13 7.687 0.992 -2.286 1.00 11.24 C ATOM 0 H LEU A 13 7.428 -2.661 -1.513 1.00 40.31 H new ATOM 0 HA LEU A 13 5.876 -1.556 0.532 1.00 63.25 H new ATOM 0 HB2 LEU A 13 6.334 -1.065 -2.415 1.00 20.53 H new ATOM 0 HB3 LEU A 13 5.087 -0.151 -1.590 1.00 20.53 H new ATOM 0 HG LEU A 13 6.559 1.115 -0.413 1.00 11.34 H new ATOM 0 HD11 LEU A 13 8.885 0.655 0.128 1.00 55.13 H new ATOM 0 HD12 LEU A 13 7.765 -0.553 0.802 1.00 55.13 H new ATOM 0 HD13 LEU A 13 8.740 -0.946 -0.634 1.00 55.13 H new ATOM 0 HD21 LEU A 13 8.433 1.737 -2.008 1.00 11.24 H new ATOM 0 HD22 LEU A 13 8.159 0.210 -2.881 1.00 11.24 H new ATOM 0 HD23 LEU A 13 6.899 1.468 -2.870 1.00 11.24 H new ATOM 193 N THR A 14 4.131 -3.028 -1.885 1.00 63.23 N ATOM 194 CA THR A 14 2.821 -3.551 -2.213 1.00 3.14 C ATOM 195 C THR A 14 2.448 -4.686 -1.259 1.00 40.12 C ATOM 196 O THR A 14 1.290 -4.733 -0.840 1.00 12.10 O ATOM 197 CB THR A 14 2.805 -3.969 -3.686 1.00 31.20 C ATOM 198 OG1 THR A 14 3.107 -2.828 -4.457 1.00 61.42 O ATOM 199 CG2 THR A 14 1.424 -4.465 -4.133 1.00 12.11 C ATOM 0 H THR A 14 4.840 -3.191 -2.600 1.00 63.23 H new ATOM 0 HA THR A 14 2.058 -2.783 -2.082 1.00 3.14 H new ATOM 0 HB THR A 14 3.524 -4.777 -3.818 1.00 31.20 H new ATOM 0 HG1 THR A 14 4.072 -2.791 -4.623 1.00 61.42 H new ATOM 0 HG21 THR A 14 1.463 -4.750 -5.184 1.00 12.11 H new ATOM 0 HG22 THR A 14 1.136 -5.328 -3.533 1.00 12.11 H new ATOM 0 HG23 THR A 14 0.691 -3.670 -3.999 1.00 12.11 H new ATOM 207 N GLU A 15 3.384 -5.568 -0.902 1.00 4.14 N ATOM 208 CA GLU A 15 3.134 -6.705 -0.029 1.00 41.23 C ATOM 209 C GLU A 15 2.793 -6.270 1.385 1.00 23.12 C ATOM 210 O GLU A 15 1.882 -6.858 1.959 1.00 14.00 O ATOM 211 CB GLU A 15 4.329 -7.672 -0.016 1.00 23.22 C ATOM 212 CG GLU A 15 4.288 -8.637 -1.205 1.00 12.14 C ATOM 213 CD GLU A 15 2.999 -9.456 -1.190 1.00 72.22 C ATOM 214 OE1 GLU A 15 2.832 -10.329 -0.307 1.00 75.45 O ATOM 215 OE2 GLU A 15 2.115 -9.197 -2.038 1.00 31.33 O ATOM 0 H GLU A 15 4.351 -5.507 -1.219 1.00 4.14 H new ATOM 0 HA GLU A 15 2.269 -7.229 -0.435 1.00 41.23 H new ATOM 0 HB2 GLU A 15 5.258 -7.103 -0.041 1.00 23.22 H new ATOM 0 HB3 GLU A 15 4.328 -8.240 0.914 1.00 23.22 H new ATOM 0 HG2 GLU A 15 4.358 -8.077 -2.137 1.00 12.14 H new ATOM 0 HG3 GLU A 15 5.149 -9.304 -1.168 1.00 12.14 H new ATOM 220 N ILE A 16 3.434 -5.222 1.915 1.00 71.55 N ATOM 221 CA ILE A 16 3.070 -4.638 3.202 1.00 4.34 C ATOM 222 C ILE A 16 1.585 -4.287 3.139 1.00 22.42 C ATOM 223 O ILE A 16 0.780 -4.790 3.920 1.00 24.40 O ATOM 224 CB ILE A 16 3.945 -3.393 3.509 1.00 44.02 C ATOM 225 CG1 ILE A 16 5.428 -3.765 3.724 1.00 60.33 C ATOM 226 CG2 ILE A 16 3.429 -2.667 4.767 1.00 63.14 C ATOM 227 CD1 ILE A 16 6.406 -2.610 3.499 1.00 13.23 C ATOM 0 H ILE A 16 4.220 -4.758 1.460 1.00 71.55 H new ATOM 0 HA ILE A 16 3.248 -5.344 4.013 1.00 4.34 H new ATOM 0 HB ILE A 16 3.874 -2.738 2.641 1.00 44.02 H new ATOM 0 HG12 ILE A 16 5.553 -4.139 4.740 1.00 60.33 H new ATOM 0 HG13 ILE A 16 5.687 -4.582 3.050 1.00 60.33 H new ATOM 0 HG21 ILE A 16 4.054 -1.797 4.967 1.00 63.14 H new ATOM 0 HG22 ILE A 16 2.400 -2.345 4.605 1.00 63.14 H new ATOM 0 HG23 ILE A 16 3.467 -3.345 5.620 1.00 63.14 H new ATOM 0 HD11 ILE A 16 7.425 -2.957 3.671 1.00 13.23 H new ATOM 0 HD12 ILE A 16 6.313 -2.249 2.475 1.00 13.23 H new ATOM 0 HD13 ILE A 16 6.177 -1.800 4.191 1.00 13.23 H new ATOM 238 N VAL A 17 1.201 -3.446 2.182 1.00 12.00 N ATOM 239 CA VAL A 17 -0.165 -2.961 2.082 1.00 34.10 C ATOM 240 C VAL A 17 -1.146 -4.108 1.762 1.00 21.23 C ATOM 241 O VAL A 17 -2.298 -4.064 2.193 1.00 14.31 O ATOM 242 CB VAL A 17 -0.173 -1.776 1.097 1.00 1.40 C ATOM 243 CG1 VAL A 17 -1.597 -1.290 0.801 1.00 40.04 C ATOM 244 CG2 VAL A 17 0.679 -0.630 1.673 1.00 44.15 C ATOM 0 H VAL A 17 1.826 -3.086 1.461 1.00 12.00 H new ATOM 0 HA VAL A 17 -0.532 -2.583 3.036 1.00 34.10 H new ATOM 0 HB VAL A 17 0.253 -2.113 0.152 1.00 1.40 H new ATOM 0 HG11 VAL A 17 -1.558 -0.454 0.103 1.00 40.04 H new ATOM 0 HG12 VAL A 17 -2.175 -2.103 0.362 1.00 40.04 H new ATOM 0 HG13 VAL A 17 -2.071 -0.967 1.728 1.00 40.04 H new ATOM 0 HG21 VAL A 17 0.676 0.210 0.979 1.00 44.15 H new ATOM 0 HG22 VAL A 17 0.263 -0.312 2.629 1.00 44.15 H new ATOM 0 HG23 VAL A 17 1.702 -0.976 1.819 1.00 44.15 H new ATOM 254 N ARG A 18 -0.715 -5.169 1.065 1.00 34.34 N ATOM 255 CA ARG A 18 -1.529 -6.363 0.838 1.00 35.44 C ATOM 256 C ARG A 18 -1.790 -7.068 2.156 1.00 41.14 C ATOM 257 O ARG A 18 -2.948 -7.226 2.522 1.00 2.32 O ATOM 258 CB ARG A 18 -0.843 -7.329 -0.139 1.00 62.21 C ATOM 259 CG ARG A 18 -1.889 -8.207 -0.844 1.00 55.11 C ATOM 260 CD ARG A 18 -1.258 -9.319 -1.693 1.00 14.00 C ATOM 261 NE ARG A 18 -1.209 -10.604 -0.982 1.00 54.31 N ATOM 262 CZ ARG A 18 -0.400 -11.639 -1.224 1.00 34.32 C ATOM 263 NH1 ARG A 18 0.666 -11.530 -2.008 1.00 12.33 N ATOM 264 NH2 ARG A 18 -0.693 -12.815 -0.696 1.00 13.31 N ATOM 0 H ARG A 18 0.212 -5.219 0.643 1.00 34.34 H new ATOM 0 HA ARG A 18 -2.475 -6.047 0.397 1.00 35.44 H new ATOM 0 HB2 ARG A 18 -0.273 -6.766 -0.878 1.00 62.21 H new ATOM 0 HB3 ARG A 18 -0.133 -7.958 0.399 1.00 62.21 H new ATOM 0 HG2 ARG A 18 -2.544 -8.654 -0.097 1.00 55.11 H new ATOM 0 HG3 ARG A 18 -2.513 -7.580 -1.481 1.00 55.11 H new ATOM 0 HD2 ARG A 18 -1.828 -9.438 -2.614 1.00 14.00 H new ATOM 0 HD3 ARG A 18 -0.248 -9.026 -1.979 1.00 14.00 H new ATOM 0 HE ARG A 18 -1.870 -10.719 -0.214 1.00 54.31 H new ATOM 0 HH11 ARG A 18 0.888 -10.636 -2.446 1.00 12.33 H new ATOM 0 HH12 ARG A 18 1.263 -12.340 -2.172 1.00 12.33 H new ATOM 0 HH21 ARG A 18 -1.525 -12.920 -0.115 1.00 13.31 H new ATOM 0 HH22 ARG A 18 -0.087 -13.617 -0.870 1.00 13.31 H new ATOM 275 N ASP A 19 -0.735 -7.476 2.858 1.00 2.31 N ATOM 276 CA ASP A 19 -0.786 -8.182 4.134 1.00 75.31 C ATOM 277 C ASP A 19 -1.668 -7.406 5.104 1.00 2.01 C ATOM 278 O ASP A 19 -2.562 -7.966 5.733 1.00 60.31 O ATOM 279 CB ASP A 19 0.638 -8.330 4.686 1.00 64.13 C ATOM 280 CG ASP A 19 0.671 -9.074 6.021 1.00 11.34 C ATOM 281 OD1 ASP A 19 0.398 -8.452 7.073 1.00 63.53 O ATOM 282 OD2 ASP A 19 1.072 -10.258 6.039 1.00 21.53 O ATOM 0 H ASP A 19 0.220 -7.316 2.538 1.00 2.31 H new ATOM 0 HA ASP A 19 -1.212 -9.176 3.999 1.00 75.31 H new ATOM 0 HB2 ASP A 19 1.252 -8.863 3.961 1.00 64.13 H new ATOM 0 HB3 ASP A 19 1.080 -7.342 4.813 1.00 64.13 H new ATOM 286 N HIS A 20 -1.488 -6.083 5.129 1.00 23.40 N ATOM 287 CA HIS A 20 -2.182 -5.200 6.061 1.00 62.41 C ATOM 288 C HIS A 20 -3.675 -5.041 5.754 1.00 24.31 C ATOM 289 O HIS A 20 -4.379 -4.440 6.569 1.00 71.22 O ATOM 290 CB HIS A 20 -1.463 -3.840 6.156 1.00 75.51 C ATOM 291 CG HIS A 20 -0.281 -3.867 7.098 1.00 51.14 C ATOM 292 ND1 HIS A 20 -0.169 -3.153 8.273 1.00 11.40 N ATOM 293 CD2 HIS A 20 0.819 -4.683 7.009 1.00 35.21 C ATOM 294 CE1 HIS A 20 0.962 -3.535 8.878 1.00 32.51 C ATOM 295 NE2 HIS A 20 1.582 -4.494 8.167 1.00 32.10 N ATOM 0 H HIS A 20 -0.852 -5.595 4.498 1.00 23.40 H new ATOM 0 HA HIS A 20 -2.141 -5.680 7.039 1.00 62.41 H new ATOM 0 HB2 HIS A 20 -1.124 -3.543 5.163 1.00 75.51 H new ATOM 0 HB3 HIS A 20 -2.171 -3.082 6.491 1.00 75.51 H new ATOM 0 HD2 HIS A 20 1.053 -5.350 6.193 1.00 35.21 H new ATOM 0 HE1 HIS A 20 1.327 -3.129 9.810 1.00 32.51 H new ATOM 0 HE2 HIS A 20 2.439 -4.986 8.421 1.00 32.10 H new ATOM 302 N PHE A 21 -4.182 -5.582 4.643 1.00 24.12 N ATOM 303 CA PHE A 21 -5.601 -5.646 4.329 1.00 1.00 C ATOM 304 C PHE A 21 -6.100 -7.079 4.134 1.00 20.43 C ATOM 305 O PHE A 21 -7.297 -7.333 4.248 1.00 2.05 O ATOM 306 CB PHE A 21 -5.871 -4.817 3.071 1.00 51.24 C ATOM 307 CG PHE A 21 -6.987 -3.821 3.253 1.00 64.10 C ATOM 308 CD1 PHE A 21 -8.268 -4.248 3.637 1.00 55.20 C ATOM 309 CD2 PHE A 21 -6.731 -2.460 3.053 1.00 1.12 C ATOM 310 CE1 PHE A 21 -9.301 -3.309 3.807 1.00 1.23 C ATOM 311 CE2 PHE A 21 -7.770 -1.528 3.195 1.00 51.43 C ATOM 312 CZ PHE A 21 -9.057 -1.946 3.572 1.00 23.13 C ATOM 0 H PHE A 21 -3.595 -5.998 3.920 1.00 24.12 H new ATOM 0 HA PHE A 21 -6.149 -5.239 5.179 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -4.961 -4.288 2.789 1.00 51.24 H new ATOM 0 HB3 PHE A 21 -6.119 -5.486 2.247 1.00 51.24 H new ATOM 0 HD1 PHE A 21 -8.460 -5.298 3.802 1.00 55.20 H new ATOM 0 HD2 PHE A 21 -5.737 -2.128 2.790 1.00 1.12 H new ATOM 0 HE1 PHE A 21 -10.282 -3.636 4.118 1.00 1.23 H new ATOM 0 HE2 PHE A 21 -7.579 -0.481 3.013 1.00 51.43 H new ATOM 0 HZ PHE A 21 -9.853 -1.224 3.680 1.00 23.13 H new ATOM 321 N SER A 22 -5.222 -8.040 3.862 1.00 75.14 N ATOM 322 CA SER A 22 -5.581 -9.411 3.528 1.00 62.32 C ATOM 323 C SER A 22 -6.365 -10.087 4.661 1.00 75.40 C ATOM 324 O SER A 22 -7.107 -11.034 4.405 1.00 20.45 O ATOM 325 CB SER A 22 -4.282 -10.141 3.165 1.00 3.04 C ATOM 326 OG SER A 22 -4.485 -11.477 2.757 1.00 4.20 O ATOM 0 H SER A 22 -4.215 -7.880 3.869 1.00 75.14 H new ATOM 0 HA SER A 22 -6.260 -9.440 2.676 1.00 62.32 H new ATOM 0 HB2 SER A 22 -3.780 -9.597 2.365 1.00 3.04 H new ATOM 0 HB3 SER A 22 -3.614 -10.129 4.027 1.00 3.04 H new ATOM 0 HG SER A 22 -3.622 -11.887 2.538 1.00 4.20 H new ATOM 331 N ASP A 23 -6.293 -9.564 5.887 1.00 34.14 N ATOM 332 CA ASP A 23 -7.006 -10.091 7.051 1.00 60.53 C ATOM 333 C ASP A 23 -8.161 -9.145 7.421 1.00 23.33 C ATOM 334 O ASP A 23 -8.481 -8.947 8.595 1.00 64.14 O ATOM 335 CB ASP A 23 -6.049 -10.408 8.214 1.00 2.03 C ATOM 336 CG ASP A 23 -5.411 -11.800 8.126 1.00 43.11 C ATOM 337 OD1 ASP A 23 -4.477 -11.999 7.319 1.00 75.25 O ATOM 338 OD2 ASP A 23 -5.833 -12.715 8.873 1.00 35.10 O ATOM 0 H ASP A 23 -5.725 -8.745 6.102 1.00 34.14 H new ATOM 0 HA ASP A 23 -7.454 -11.053 6.800 1.00 60.53 H new ATOM 0 HB2 ASP A 23 -5.259 -9.657 8.238 1.00 2.03 H new ATOM 0 HB3 ASP A 23 -6.595 -10.327 9.154 1.00 2.03 H new ATOM 342 N MET A 24 -8.784 -8.502 6.430 1.00 3.22 N ATOM 343 CA MET A 24 -9.980 -7.675 6.600 1.00 44.40 C ATOM 344 C MET A 24 -11.043 -7.927 5.514 1.00 60.51 C ATOM 345 O MET A 24 -12.013 -7.168 5.441 1.00 72.54 O ATOM 346 CB MET A 24 -9.604 -6.185 6.722 1.00 14.22 C ATOM 347 CG MET A 24 -8.966 -5.857 8.079 1.00 51.32 C ATOM 348 SD MET A 24 -8.905 -4.085 8.469 1.00 24.34 S ATOM 349 CE MET A 24 -7.628 -3.553 7.299 1.00 51.14 C ATOM 0 H MET A 24 -8.462 -8.544 5.463 1.00 3.22 H new ATOM 0 HA MET A 24 -10.448 -7.976 7.537 1.00 44.40 H new ATOM 0 HB2 MET A 24 -8.911 -5.920 5.923 1.00 14.22 H new ATOM 0 HB3 MET A 24 -10.497 -5.574 6.585 1.00 14.22 H new ATOM 0 HG2 MET A 24 -9.523 -6.370 8.863 1.00 51.32 H new ATOM 0 HG3 MET A 24 -7.952 -6.256 8.096 1.00 51.32 H new ATOM 0 HE1 MET A 24 -7.077 -2.712 7.719 1.00 51.14 H new ATOM 0 HE2 MET A 24 -6.941 -4.378 7.110 1.00 51.14 H new ATOM 0 HE3 MET A 24 -8.096 -3.249 6.363 1.00 51.14 H new ATOM 357 N GLY A 25 -10.922 -8.980 4.695 1.00 2.03 N ATOM 358 CA GLY A 25 -11.932 -9.332 3.693 1.00 13.14 C ATOM 359 C GLY A 25 -11.342 -9.647 2.325 1.00 42.00 C ATOM 360 O GLY A 25 -10.158 -9.982 2.213 1.00 72.34 O ATOM 0 H GLY A 25 -10.121 -9.611 4.710 1.00 2.03 H new ATOM 0 HA2 GLY A 25 -12.497 -10.196 4.045 1.00 13.14 H new ATOM 0 HA3 GLY A 25 -12.638 -8.508 3.595 1.00 13.14 H new ATOM 364 N GLU A 26 -12.173 -9.532 1.285 1.00 35.42 N ATOM 365 CA GLU A 26 -11.807 -9.768 -0.106 1.00 71.13 C ATOM 366 C GLU A 26 -11.721 -8.441 -0.845 1.00 15.43 C ATOM 367 O GLU A 26 -12.741 -7.786 -1.110 1.00 21.51 O ATOM 368 CB GLU A 26 -12.802 -10.700 -0.788 1.00 43.20 C ATOM 369 CG GLU A 26 -12.675 -12.133 -0.252 1.00 24.24 C ATOM 370 CD GLU A 26 -13.908 -12.972 -0.587 1.00 54.04 C ATOM 371 OE1 GLU A 26 -15.040 -12.515 -0.305 1.00 34.32 O ATOM 372 OE2 GLU A 26 -13.765 -14.138 -1.025 1.00 20.22 O ATOM 0 H GLU A 26 -13.150 -9.263 1.397 1.00 35.42 H new ATOM 0 HA GLU A 26 -10.832 -10.255 -0.130 1.00 71.13 H new ATOM 0 HB2 GLU A 26 -13.816 -10.336 -0.625 1.00 43.20 H new ATOM 0 HB3 GLU A 26 -12.631 -10.695 -1.864 1.00 43.20 H new ATOM 0 HG2 GLU A 26 -11.788 -12.603 -0.677 1.00 24.24 H new ATOM 0 HG3 GLU A 26 -12.535 -12.107 0.829 1.00 24.24 H new ATOM 377 N ILE A 27 -10.486 -8.081 -1.181 1.00 55.40 N ATOM 378 CA ILE A 27 -10.182 -7.031 -2.133 1.00 61.54 C ATOM 379 C ILE A 27 -10.735 -7.469 -3.501 1.00 31.23 C ATOM 380 O ILE A 27 -10.462 -8.583 -3.946 1.00 72.34 O ATOM 381 CB ILE A 27 -8.652 -6.804 -2.155 1.00 61.14 C ATOM 382 CG1 ILE A 27 -8.068 -6.333 -0.801 1.00 3.13 C ATOM 383 CG2 ILE A 27 -8.294 -5.777 -3.228 1.00 35.54 C ATOM 384 CD1 ILE A 27 -7.215 -7.404 -0.102 1.00 51.23 C ATOM 0 H ILE A 27 -9.655 -8.523 -0.788 1.00 55.40 H new ATOM 0 HA ILE A 27 -10.644 -6.082 -1.862 1.00 61.54 H new ATOM 0 HB ILE A 27 -8.210 -7.776 -2.374 1.00 61.14 H new ATOM 0 HG12 ILE A 27 -7.459 -5.444 -0.965 1.00 3.13 H new ATOM 0 HG13 ILE A 27 -8.886 -6.042 -0.142 1.00 3.13 H new ATOM 0 HG21 ILE A 27 -7.215 -5.622 -3.238 1.00 35.54 H new ATOM 0 HG22 ILE A 27 -8.617 -6.142 -4.203 1.00 35.54 H new ATOM 0 HG23 ILE A 27 -8.794 -4.833 -3.010 1.00 35.54 H new ATOM 0 HD11 ILE A 27 -6.836 -7.009 0.841 1.00 51.23 H new ATOM 0 HD12 ILE A 27 -7.826 -8.286 0.093 1.00 51.23 H new ATOM 0 HD13 ILE A 27 -6.377 -7.678 -0.743 1.00 51.23 H new ATOM 395 N ALA A 28 -11.467 -6.593 -4.195 1.00 43.41 N ATOM 396 CA ALA A 28 -11.874 -6.797 -5.583 1.00 60.43 C ATOM 397 C ALA A 28 -10.753 -6.431 -6.549 1.00 0.01 C ATOM 398 O ALA A 28 -10.639 -7.032 -7.611 1.00 33.55 O ATOM 399 CB ALA A 28 -13.063 -5.906 -5.935 1.00 53.41 C ATOM 0 H ALA A 28 -11.796 -5.712 -3.801 1.00 43.41 H new ATOM 0 HA ALA A 28 -12.132 -7.852 -5.677 1.00 60.43 H new ATOM 0 HB1 ALA A 28 -13.349 -6.074 -6.973 1.00 53.41 H new ATOM 0 HB2 ALA A 28 -13.903 -6.146 -5.283 1.00 53.41 H new ATOM 0 HB3 ALA A 28 -12.787 -4.860 -5.800 1.00 53.41 H new ATOM 405 N THR A 29 -9.971 -5.399 -6.249 1.00 13.42 N ATOM 406 CA THR A 29 -8.872 -4.936 -7.081 1.00 33.33 C ATOM 407 C THR A 29 -7.839 -4.381 -6.125 1.00 0.35 C ATOM 408 O THR A 29 -8.157 -3.470 -5.353 1.00 31.41 O ATOM 409 CB THR A 29 -9.366 -3.848 -8.050 1.00 42.30 C ATOM 410 OG1 THR A 29 -10.371 -4.365 -8.901 1.00 3.21 O ATOM 411 CG2 THR A 29 -8.257 -3.227 -8.911 1.00 40.01 C ATOM 0 H THR A 29 -10.089 -4.849 -5.398 1.00 13.42 H new ATOM 0 HA THR A 29 -8.454 -5.738 -7.690 1.00 33.33 H new ATOM 0 HB THR A 29 -9.762 -3.054 -7.417 1.00 42.30 H new ATOM 0 HG1 THR A 29 -10.677 -3.662 -9.511 1.00 3.21 H new ATOM 0 HG21 THR A 29 -8.687 -2.470 -9.567 1.00 40.01 H new ATOM 0 HG22 THR A 29 -7.510 -2.766 -8.265 1.00 40.01 H new ATOM 0 HG23 THR A 29 -7.786 -4.004 -9.514 1.00 40.01 H new ATOM 419 N LEU A 30 -6.624 -4.913 -6.182 1.00 4.24 N ATOM 420 CA LEU A 30 -5.445 -4.401 -5.506 1.00 0.22 C ATOM 421 C LEU A 30 -4.526 -3.905 -6.624 1.00 14.43 C ATOM 422 O LEU A 30 -4.364 -4.585 -7.638 1.00 60.53 O ATOM 423 CB LEU A 30 -4.820 -5.543 -4.687 1.00 0.31 C ATOM 424 CG LEU A 30 -3.873 -5.158 -3.537 1.00 35.21 C ATOM 425 CD1 LEU A 30 -2.550 -4.598 -4.064 1.00 72.51 C ATOM 426 CD2 LEU A 30 -4.463 -4.258 -2.448 1.00 0.20 C ATOM 0 H LEU A 30 -6.428 -5.752 -6.727 1.00 4.24 H new ATOM 0 HA LEU A 30 -5.650 -3.590 -4.808 1.00 0.22 H new ATOM 0 HB2 LEU A 30 -5.631 -6.140 -4.269 1.00 0.31 H new ATOM 0 HB3 LEU A 30 -4.271 -6.187 -5.373 1.00 0.31 H new ATOM 0 HG LEU A 30 -3.690 -6.103 -3.026 1.00 35.21 H new ATOM 0 HD11 LEU A 30 -1.906 -4.337 -3.225 1.00 72.51 H new ATOM 0 HD12 LEU A 30 -2.056 -5.350 -4.680 1.00 72.51 H new ATOM 0 HD13 LEU A 30 -2.744 -3.708 -4.663 1.00 72.51 H new ATOM 0 HD21 LEU A 30 -3.704 -4.055 -1.693 1.00 0.20 H new ATOM 0 HD22 LEU A 30 -4.794 -3.319 -2.892 1.00 0.20 H new ATOM 0 HD23 LEU A 30 -5.312 -4.759 -1.983 1.00 0.20 H new ATOM 437 N TYR A 31 -3.991 -2.697 -6.507 1.00 60.14 N ATOM 438 CA TYR A 31 -3.013 -2.124 -7.426 1.00 1.00 C ATOM 439 C TYR A 31 -2.171 -1.112 -6.657 1.00 61.53 C ATOM 440 O TYR A 31 -2.238 -1.022 -5.430 1.00 22.51 O ATOM 441 CB TYR A 31 -3.668 -1.542 -8.708 1.00 43.03 C ATOM 442 CG TYR A 31 -4.469 -0.241 -8.645 1.00 0.33 C ATOM 443 CD1 TYR A 31 -5.202 0.126 -7.505 1.00 40.25 C ATOM 444 CD2 TYR A 31 -4.545 0.590 -9.777 1.00 51.14 C ATOM 445 CE1 TYR A 31 -6.068 1.233 -7.502 1.00 32.31 C ATOM 446 CE2 TYR A 31 -5.363 1.736 -9.771 1.00 40.01 C ATOM 447 CZ TYR A 31 -6.159 2.047 -8.647 1.00 60.24 C ATOM 448 OH TYR A 31 -6.995 3.123 -8.675 1.00 20.32 O ATOM 0 H TYR A 31 -4.234 -2.066 -5.743 1.00 60.14 H new ATOM 0 HA TYR A 31 -2.357 -2.909 -7.801 1.00 1.00 H new ATOM 0 HB2 TYR A 31 -2.872 -1.395 -9.438 1.00 43.03 H new ATOM 0 HB3 TYR A 31 -4.331 -2.309 -9.108 1.00 43.03 H new ATOM 0 HD1 TYR A 31 -5.097 -0.460 -6.604 1.00 40.25 H new ATOM 0 HD2 TYR A 31 -3.971 0.347 -10.659 1.00 51.14 H new ATOM 0 HE1 TYR A 31 -6.660 1.458 -6.627 1.00 32.31 H new ATOM 0 HE2 TYR A 31 -5.382 2.384 -10.635 1.00 40.01 H new ATOM 0 HH TYR A 31 -6.926 3.568 -9.545 1.00 20.32 H new ATOM 457 N VAL A 32 -1.355 -0.366 -7.383 1.00 1.33 N ATOM 458 CA VAL A 32 -0.610 0.776 -6.896 1.00 35.20 C ATOM 459 C VAL A 32 -0.881 1.852 -7.932 1.00 73.41 C ATOM 460 O VAL A 32 -1.032 1.544 -9.120 1.00 4.02 O ATOM 461 CB VAL A 32 0.884 0.412 -6.806 1.00 22.13 C ATOM 462 CG1 VAL A 32 1.773 1.527 -6.296 1.00 51.21 C ATOM 463 CG2 VAL A 32 1.120 -0.824 -5.927 1.00 61.12 C ATOM 0 H VAL A 32 -1.189 -0.551 -8.372 1.00 1.33 H new ATOM 0 HA VAL A 32 -0.898 1.105 -5.897 1.00 35.20 H new ATOM 0 HB VAL A 32 1.162 0.209 -7.840 1.00 22.13 H new ATOM 0 HG11 VAL A 32 2.807 1.183 -6.265 1.00 51.21 H new ATOM 0 HG12 VAL A 32 1.696 2.387 -6.962 1.00 51.21 H new ATOM 0 HG13 VAL A 32 1.457 1.815 -5.293 1.00 51.21 H new ATOM 0 HG21 VAL A 32 2.186 -1.046 -5.890 1.00 61.12 H new ATOM 0 HG22 VAL A 32 0.755 -0.628 -4.919 1.00 61.12 H new ATOM 0 HG23 VAL A 32 0.586 -1.676 -6.347 1.00 61.12 H new ATOM 473 N GLN A 33 -0.957 3.107 -7.512 1.00 21.51 N ATOM 474 CA GLN A 33 -0.962 4.229 -8.443 1.00 44.31 C ATOM 475 C GLN A 33 0.348 5.010 -8.397 1.00 52.24 C ATOM 476 O GLN A 33 0.536 5.926 -9.198 1.00 61.41 O ATOM 477 CB GLN A 33 -2.190 5.102 -8.191 1.00 33.24 C ATOM 478 CG GLN A 33 -3.477 4.316 -8.475 1.00 31.43 C ATOM 479 CD GLN A 33 -4.522 5.214 -9.111 1.00 55.03 C ATOM 480 OE1 GLN A 33 -4.588 5.338 -10.337 1.00 24.22 O ATOM 481 NE2 GLN A 33 -5.341 5.879 -8.319 1.00 51.23 N ATOM 0 H GLN A 33 -1.016 3.375 -6.530 1.00 21.51 H new ATOM 0 HA GLN A 33 -1.033 3.846 -9.461 1.00 44.31 H new ATOM 0 HB2 GLN A 33 -2.190 5.450 -7.158 1.00 33.24 H new ATOM 0 HB3 GLN A 33 -2.150 5.987 -8.826 1.00 33.24 H new ATOM 0 HG2 GLN A 33 -3.259 3.478 -9.137 1.00 31.43 H new ATOM 0 HG3 GLN A 33 -3.866 3.897 -7.547 1.00 31.43 H new ATOM 0 HE21 GLN A 33 -5.275 5.767 -7.307 1.00 51.23 H new ATOM 0 HE22 GLN A 33 -6.040 6.505 -8.718 1.00 51.23 H new ATOM 488 N VAL A 34 1.281 4.624 -7.529 1.00 2.43 N ATOM 489 CA VAL A 34 2.493 5.386 -7.260 1.00 64.54 C ATOM 490 C VAL A 34 3.469 4.452 -6.548 1.00 40.42 C ATOM 491 O VAL A 34 3.194 3.965 -5.453 1.00 3.20 O ATOM 492 CB VAL A 34 2.158 6.688 -6.496 1.00 75.13 C ATOM 493 CG1 VAL A 34 1.239 6.498 -5.285 1.00 12.33 C ATOM 494 CG2 VAL A 34 3.416 7.471 -6.104 1.00 24.52 C ATOM 0 H VAL A 34 1.213 3.762 -6.987 1.00 2.43 H new ATOM 0 HA VAL A 34 2.976 5.731 -8.174 1.00 64.54 H new ATOM 0 HB VAL A 34 1.589 7.280 -7.214 1.00 75.13 H new ATOM 0 HG11 VAL A 34 1.058 7.463 -4.811 1.00 12.33 H new ATOM 0 HG12 VAL A 34 0.291 6.070 -5.611 1.00 12.33 H new ATOM 0 HG13 VAL A 34 1.713 5.826 -4.570 1.00 12.33 H new ATOM 0 HG21 VAL A 34 3.129 8.377 -5.570 1.00 24.52 H new ATOM 0 HG22 VAL A 34 4.043 6.854 -5.461 1.00 24.52 H new ATOM 0 HG23 VAL A 34 3.972 7.740 -7.002 1.00 24.52 H new ATOM 504 N TYR A 35 4.561 4.120 -7.230 1.00 55.15 N ATOM 505 CA TYR A 35 5.643 3.312 -6.704 1.00 11.34 C ATOM 506 C TYR A 35 6.829 4.255 -6.529 1.00 32.21 C ATOM 507 O TYR A 35 7.418 4.703 -7.520 1.00 14.33 O ATOM 508 CB TYR A 35 5.984 2.165 -7.663 1.00 2.04 C ATOM 509 CG TYR A 35 7.379 1.607 -7.440 1.00 51.01 C ATOM 510 CD1 TYR A 35 7.743 1.085 -6.185 1.00 21.54 C ATOM 511 CD2 TYR A 35 8.347 1.713 -8.455 1.00 0.41 C ATOM 512 CE1 TYR A 35 9.053 0.633 -5.956 1.00 4.22 C ATOM 513 CE2 TYR A 35 9.663 1.281 -8.228 1.00 34.44 C ATOM 514 CZ TYR A 35 10.017 0.706 -6.985 1.00 15.42 C ATOM 515 OH TYR A 35 11.283 0.261 -6.759 1.00 21.30 O ATOM 0 H TYR A 35 4.717 4.418 -8.193 1.00 55.15 H new ATOM 0 HA TYR A 35 5.368 2.848 -5.757 1.00 11.34 H new ATOM 0 HB2 TYR A 35 5.254 1.365 -7.540 1.00 2.04 H new ATOM 0 HB3 TYR A 35 5.899 2.519 -8.690 1.00 2.04 H new ATOM 0 HD1 TYR A 35 7.011 1.032 -5.393 1.00 21.54 H new ATOM 0 HD2 TYR A 35 8.076 2.129 -9.414 1.00 0.41 H new ATOM 0 HE1 TYR A 35 9.323 0.229 -4.992 1.00 4.22 H new ATOM 0 HE2 TYR A 35 10.407 1.388 -9.004 1.00 34.44 H new ATOM 0 HH TYR A 35 11.821 0.381 -7.569 1.00 21.30 H new ATOM 524 N GLU A 36 7.171 4.575 -5.284 1.00 43.12 N ATOM 525 CA GLU A 36 8.382 5.323 -4.989 1.00 3.24 C ATOM 526 C GLU A 36 9.603 4.456 -5.324 1.00 53.34 C ATOM 527 O GLU A 36 9.975 3.567 -4.568 1.00 31.52 O ATOM 528 CB GLU A 36 8.367 5.802 -3.526 1.00 54.33 C ATOM 529 CG GLU A 36 8.046 7.299 -3.415 1.00 71.52 C ATOM 530 CD GLU A 36 6.705 7.694 -4.037 1.00 23.14 C ATOM 531 OE1 GLU A 36 5.680 7.582 -3.330 1.00 51.34 O ATOM 532 OE2 GLU A 36 6.699 8.207 -5.182 1.00 61.53 O ATOM 0 H GLU A 36 6.621 4.325 -4.462 1.00 43.12 H new ATOM 0 HA GLU A 36 8.437 6.220 -5.606 1.00 3.24 H new ATOM 0 HB2 GLU A 36 7.628 5.230 -2.965 1.00 54.33 H new ATOM 0 HB3 GLU A 36 9.337 5.604 -3.070 1.00 54.33 H new ATOM 0 HG2 GLU A 36 8.045 7.583 -2.363 1.00 71.52 H new ATOM 0 HG3 GLU A 36 8.841 7.868 -3.898 1.00 71.52 H new ATOM 537 N SER A 37 10.229 4.711 -6.472 1.00 3.20 N ATOM 538 CA SER A 37 11.419 4.001 -6.924 1.00 24.23 C ATOM 539 C SER A 37 12.676 4.394 -6.133 1.00 53.24 C ATOM 540 O SER A 37 13.666 3.664 -6.187 1.00 42.13 O ATOM 541 CB SER A 37 11.547 4.239 -8.436 1.00 21.23 C ATOM 542 OG SER A 37 12.708 3.687 -9.033 1.00 35.11 O ATOM 0 H SER A 37 9.916 5.430 -7.124 1.00 3.20 H new ATOM 0 HA SER A 37 11.318 2.932 -6.734 1.00 24.23 H new ATOM 0 HB2 SER A 37 10.669 3.822 -8.930 1.00 21.23 H new ATOM 0 HB3 SER A 37 11.537 5.313 -8.622 1.00 21.23 H new ATOM 0 HG SER A 37 12.707 3.884 -9.993 1.00 35.11 H new ATOM 547 N SER A 38 12.670 5.522 -5.416 1.00 55.05 N ATOM 548 CA SER A 38 13.817 5.988 -4.640 1.00 3.01 C ATOM 549 C SER A 38 13.494 6.141 -3.153 1.00 24.34 C ATOM 550 O SER A 38 14.363 6.576 -2.398 1.00 24.10 O ATOM 551 CB SER A 38 14.333 7.314 -5.212 1.00 21.42 C ATOM 552 OG SER A 38 14.780 7.196 -6.548 1.00 24.32 O ATOM 0 H SER A 38 11.861 6.140 -5.359 1.00 55.05 H new ATOM 0 HA SER A 38 14.594 5.228 -4.720 1.00 3.01 H new ATOM 0 HB2 SER A 38 13.539 8.059 -5.164 1.00 21.42 H new ATOM 0 HB3 SER A 38 15.151 7.679 -4.591 1.00 21.42 H new ATOM 0 HG SER A 38 15.096 8.068 -6.865 1.00 24.32 H new ATOM 557 N LEU A 39 12.274 5.828 -2.712 1.00 21.31 N ATOM 558 CA LEU A 39 11.865 5.871 -1.314 1.00 22.41 C ATOM 559 C LEU A 39 11.006 4.634 -1.054 1.00 42.43 C ATOM 560 O LEU A 39 10.936 3.745 -1.897 1.00 13.20 O ATOM 561 CB LEU A 39 11.125 7.184 -0.996 1.00 35.13 C ATOM 562 CG LEU A 39 11.968 8.463 -1.137 1.00 12.23 C ATOM 563 CD1 LEU A 39 11.065 9.691 -0.990 1.00 43.34 C ATOM 564 CD2 LEU A 39 13.088 8.545 -0.091 1.00 73.24 C ATOM 0 H LEU A 39 11.526 5.530 -3.338 1.00 21.31 H new ATOM 0 HA LEU A 39 12.731 5.856 -0.652 1.00 22.41 H new ATOM 0 HB2 LEU A 39 10.260 7.264 -1.655 1.00 35.13 H new ATOM 0 HB3 LEU A 39 10.744 7.130 0.024 1.00 35.13 H new ATOM 0 HG LEU A 39 12.431 8.436 -2.123 1.00 12.23 H new ATOM 0 HD11 LEU A 39 11.663 10.597 -1.090 1.00 43.34 H new ATOM 0 HD12 LEU A 39 10.299 9.674 -1.766 1.00 43.34 H new ATOM 0 HD13 LEU A 39 10.589 9.677 -0.010 1.00 43.34 H new ATOM 0 HD21 LEU A 39 13.653 9.466 -0.234 1.00 73.24 H new ATOM 0 HD22 LEU A 39 12.654 8.538 0.909 1.00 73.24 H new ATOM 0 HD23 LEU A 39 13.754 7.690 -0.203 1.00 73.24 H new ATOM 575 N GLU A 40 10.339 4.552 0.090 1.00 52.23 N ATOM 576 CA GLU A 40 9.657 3.365 0.547 1.00 24.53 C ATOM 577 C GLU A 40 8.259 3.830 0.962 1.00 75.41 C ATOM 578 O GLU A 40 8.004 4.121 2.133 1.00 15.31 O ATOM 579 CB GLU A 40 10.474 2.647 1.649 1.00 15.33 C ATOM 580 CG GLU A 40 12.006 2.563 1.447 1.00 34.54 C ATOM 581 CD GLU A 40 12.780 3.715 2.110 1.00 40.01 C ATOM 582 OE1 GLU A 40 12.857 4.835 1.552 1.00 24.42 O ATOM 583 OE2 GLU A 40 13.330 3.492 3.215 1.00 41.44 O ATOM 0 H GLU A 40 10.260 5.336 0.738 1.00 52.23 H new ATOM 0 HA GLU A 40 9.557 2.600 -0.223 1.00 24.53 H new ATOM 0 HB2 GLU A 40 10.285 3.154 2.595 1.00 15.33 H new ATOM 0 HB3 GLU A 40 10.089 1.632 1.748 1.00 15.33 H new ATOM 0 HG2 GLU A 40 12.366 1.616 1.850 1.00 34.54 H new ATOM 0 HG3 GLU A 40 12.223 2.558 0.379 1.00 34.54 H new ATOM 588 N SER A 41 7.389 4.033 -0.031 1.00 4.01 N ATOM 589 CA SER A 41 6.032 4.565 0.117 1.00 44.05 C ATOM 590 C SER A 41 5.074 3.794 -0.796 1.00 42.13 C ATOM 591 O SER A 41 5.510 3.253 -1.816 1.00 64.35 O ATOM 592 CB SER A 41 6.056 6.055 -0.256 1.00 74.35 C ATOM 593 OG SER A 41 5.162 6.811 0.539 1.00 13.30 O ATOM 0 H SER A 41 7.621 3.822 -1.002 1.00 4.01 H new ATOM 0 HA SER A 41 5.686 4.452 1.144 1.00 44.05 H new ATOM 0 HB2 SER A 41 7.067 6.444 -0.135 1.00 74.35 H new ATOM 0 HB3 SER A 41 5.794 6.171 -1.308 1.00 74.35 H new ATOM 0 HG SER A 41 4.583 6.205 1.046 1.00 13.30 H new ATOM 598 N LEU A 42 3.784 3.742 -0.445 1.00 4.44 N ATOM 599 CA LEU A 42 2.776 3.016 -1.210 1.00 13.22 C ATOM 600 C LEU A 42 1.424 3.703 -1.068 1.00 75.32 C ATOM 601 O LEU A 42 0.857 3.717 0.032 1.00 14.00 O ATOM 602 CB LEU A 42 2.694 1.563 -0.708 1.00 41.13 C ATOM 603 CG LEU A 42 1.994 0.584 -1.671 1.00 0.33 C ATOM 604 CD1 LEU A 42 0.495 0.811 -1.894 1.00 43.35 C ATOM 605 CD2 LEU A 42 2.691 0.566 -3.031 1.00 31.34 C ATOM 0 H LEU A 42 3.413 4.207 0.384 1.00 4.44 H new ATOM 0 HA LEU A 42 3.055 3.011 -2.264 1.00 13.22 H new ATOM 0 HB2 LEU A 42 3.705 1.202 -0.517 1.00 41.13 H new ATOM 0 HB3 LEU A 42 2.166 1.552 0.246 1.00 41.13 H new ATOM 0 HG LEU A 42 2.079 -0.375 -1.160 1.00 0.33 H new ATOM 0 HD11 LEU A 42 0.113 0.063 -2.589 1.00 43.35 H new ATOM 0 HD12 LEU A 42 -0.031 0.726 -0.943 1.00 43.35 H new ATOM 0 HD13 LEU A 42 0.335 1.806 -2.309 1.00 43.35 H new ATOM 0 HD21 LEU A 42 2.179 -0.132 -3.693 1.00 31.34 H new ATOM 0 HD22 LEU A 42 2.665 1.565 -3.467 1.00 31.34 H new ATOM 0 HD23 LEU A 42 3.727 0.252 -2.905 1.00 31.34 H new ATOM 616 N VAL A 43 0.873 4.217 -2.169 1.00 35.20 N ATOM 617 CA VAL A 43 -0.498 4.723 -2.198 1.00 51.32 C ATOM 618 C VAL A 43 -1.229 4.158 -3.426 1.00 23.24 C ATOM 619 O VAL A 43 -0.626 3.702 -4.409 1.00 44.14 O ATOM 620 CB VAL A 43 -0.483 6.270 -2.130 1.00 1.32 C ATOM 621 CG1 VAL A 43 -1.889 6.872 -2.033 1.00 54.33 C ATOM 622 CG2 VAL A 43 0.355 6.791 -0.952 1.00 12.41 C ATOM 0 H VAL A 43 1.362 4.294 -3.061 1.00 35.20 H new ATOM 0 HA VAL A 43 -1.058 4.385 -1.326 1.00 51.32 H new ATOM 0 HB VAL A 43 -0.028 6.589 -3.068 1.00 1.32 H new ATOM 0 HG11 VAL A 43 -1.817 7.959 -1.988 1.00 54.33 H new ATOM 0 HG12 VAL A 43 -2.470 6.582 -2.909 1.00 54.33 H new ATOM 0 HG13 VAL A 43 -2.381 6.504 -1.133 1.00 54.33 H new ATOM 0 HG21 VAL A 43 0.336 7.881 -0.946 1.00 12.41 H new ATOM 0 HG22 VAL A 43 -0.059 6.415 -0.016 1.00 12.41 H new ATOM 0 HG23 VAL A 43 1.384 6.447 -1.057 1.00 12.41 H new ATOM 632 N GLY A 44 -2.558 4.184 -3.371 1.00 61.22 N ATOM 633 CA GLY A 44 -3.418 3.748 -4.450 1.00 44.14 C ATOM 634 C GLY A 44 -4.846 3.420 -4.022 1.00 3.40 C ATOM 635 O GLY A 44 -5.594 2.959 -4.886 1.00 15.22 O ATOM 0 H GLY A 44 -3.071 4.517 -2.555 1.00 61.22 H new ATOM 0 HA2 GLY A 44 -3.449 4.527 -5.211 1.00 44.14 H new ATOM 0 HA3 GLY A 44 -2.979 2.865 -4.915 1.00 44.14 H new ATOM 639 N GLY A 45 -5.275 3.629 -2.764 1.00 75.13 N ATOM 640 CA GLY A 45 -6.501 3.033 -2.260 1.00 73.54 C ATOM 641 C GLY A 45 -6.596 1.528 -2.504 1.00 22.13 C ATOM 642 O GLY A 45 -5.593 0.871 -2.799 1.00 41.05 O ATOM 0 H GLY A 45 -4.781 4.209 -2.086 1.00 75.13 H new ATOM 0 HA2 GLY A 45 -6.574 3.224 -1.189 1.00 73.54 H new ATOM 0 HA3 GLY A 45 -7.353 3.523 -2.730 1.00 73.54 H new ATOM 646 N VAL A 46 -7.781 0.957 -2.289 1.00 41.20 N ATOM 647 CA VAL A 46 -8.083 -0.462 -2.451 1.00 41.01 C ATOM 648 C VAL A 46 -9.607 -0.616 -2.538 1.00 75.30 C ATOM 649 O VAL A 46 -10.337 0.004 -1.758 1.00 55.43 O ATOM 650 CB VAL A 46 -7.370 -1.283 -1.344 1.00 20.13 C ATOM 651 CG1 VAL A 46 -7.579 -0.752 0.078 1.00 4.31 C ATOM 652 CG2 VAL A 46 -7.617 -2.791 -1.400 1.00 32.45 C ATOM 0 H VAL A 46 -8.591 1.496 -1.984 1.00 41.20 H new ATOM 0 HA VAL A 46 -7.688 -0.876 -3.379 1.00 41.01 H new ATOM 0 HB VAL A 46 -6.319 -1.130 -1.591 1.00 20.13 H new ATOM 0 HG11 VAL A 46 -7.045 -1.387 0.785 1.00 4.31 H new ATOM 0 HG12 VAL A 46 -7.198 0.267 0.146 1.00 4.31 H new ATOM 0 HG13 VAL A 46 -8.643 -0.758 0.316 1.00 4.31 H new ATOM 0 HG21 VAL A 46 -7.078 -3.278 -0.588 1.00 32.45 H new ATOM 0 HG22 VAL A 46 -8.684 -2.989 -1.298 1.00 32.45 H new ATOM 0 HG23 VAL A 46 -7.265 -3.182 -2.355 1.00 32.45 H new ATOM 662 N ILE A 47 -10.091 -1.362 -3.539 1.00 55.41 N ATOM 663 CA ILE A 47 -11.508 -1.566 -3.869 1.00 32.15 C ATOM 664 C ILE A 47 -11.888 -2.958 -3.342 1.00 74.14 C ATOM 665 O ILE A 47 -11.111 -3.899 -3.516 1.00 60.32 O ATOM 666 CB ILE A 47 -11.689 -1.469 -5.411 1.00 13.35 C ATOM 667 CG1 ILE A 47 -11.372 -0.062 -5.982 1.00 12.32 C ATOM 668 CG2 ILE A 47 -13.103 -1.818 -5.904 1.00 3.43 C ATOM 669 CD1 ILE A 47 -9.977 0.087 -6.579 1.00 33.34 C ATOM 0 H ILE A 47 -9.472 -1.866 -4.174 1.00 55.41 H new ATOM 0 HA ILE A 47 -12.151 -0.812 -3.416 1.00 32.15 H new ATOM 0 HB ILE A 47 -10.973 -2.207 -5.773 1.00 13.35 H new ATOM 0 HG12 ILE A 47 -12.108 0.177 -6.750 1.00 12.32 H new ATOM 0 HG13 ILE A 47 -11.492 0.673 -5.186 1.00 12.32 H new ATOM 0 HG21 ILE A 47 -13.143 -1.725 -6.989 1.00 3.43 H new ATOM 0 HG22 ILE A 47 -13.346 -2.841 -5.618 1.00 3.43 H new ATOM 0 HG23 ILE A 47 -13.824 -1.135 -5.455 1.00 3.43 H new ATOM 0 HD11 ILE A 47 -9.848 1.103 -6.952 1.00 33.34 H new ATOM 0 HD12 ILE A 47 -9.229 -0.116 -5.812 1.00 33.34 H new ATOM 0 HD13 ILE A 47 -9.855 -0.619 -7.400 1.00 33.34 H new ATOM 680 N PHE A 48 -13.069 -3.122 -2.740 1.00 4.33 N ATOM 681 CA PHE A 48 -13.540 -4.387 -2.161 1.00 23.25 C ATOM 682 C PHE A 48 -14.654 -4.991 -3.012 1.00 74.43 C ATOM 683 O PHE A 48 -15.365 -4.280 -3.723 1.00 31.51 O ATOM 684 CB PHE A 48 -14.080 -4.150 -0.742 1.00 52.33 C ATOM 685 CG PHE A 48 -13.225 -4.713 0.371 1.00 55.42 C ATOM 686 CD1 PHE A 48 -11.839 -4.481 0.388 1.00 44.03 C ATOM 687 CD2 PHE A 48 -13.822 -5.448 1.411 1.00 14.35 C ATOM 688 CE1 PHE A 48 -11.062 -4.954 1.455 1.00 42.34 C ATOM 689 CE2 PHE A 48 -13.043 -5.913 2.481 1.00 40.32 C ATOM 690 CZ PHE A 48 -11.663 -5.659 2.508 1.00 54.23 C ATOM 0 H PHE A 48 -13.742 -2.362 -2.638 1.00 4.33 H new ATOM 0 HA PHE A 48 -12.695 -5.075 -2.130 1.00 23.25 H new ATOM 0 HB2 PHE A 48 -14.191 -3.077 -0.587 1.00 52.33 H new ATOM 0 HB3 PHE A 48 -15.076 -4.587 -0.671 1.00 52.33 H new ATOM 0 HD1 PHE A 48 -11.372 -3.938 -0.421 1.00 44.03 H new ATOM 0 HD2 PHE A 48 -14.882 -5.655 1.386 1.00 14.35 H new ATOM 0 HE1 PHE A 48 -9.997 -4.775 1.466 1.00 42.34 H new ATOM 0 HE2 PHE A 48 -13.506 -6.467 3.285 1.00 40.32 H new ATOM 0 HZ PHE A 48 -11.065 -6.006 3.338 1.00 54.23 H new ATOM 699 N GLU A 49 -14.867 -6.301 -2.904 1.00 55.43 N ATOM 700 CA GLU A 49 -15.949 -7.000 -3.602 1.00 44.31 C ATOM 701 C GLU A 49 -17.315 -6.602 -3.051 1.00 4.25 C ATOM 702 O GLU A 49 -18.263 -6.438 -3.812 1.00 20.31 O ATOM 703 CB GLU A 49 -15.725 -8.515 -3.526 1.00 55.41 C ATOM 704 CG GLU A 49 -15.296 -9.059 -4.892 1.00 42.23 C ATOM 705 CD GLU A 49 -14.609 -10.415 -4.785 1.00 2.41 C ATOM 706 OE1 GLU A 49 -15.053 -11.298 -4.013 1.00 71.53 O ATOM 707 OE2 GLU A 49 -13.591 -10.622 -5.485 1.00 74.14 O ATOM 0 H GLU A 49 -14.291 -6.913 -2.326 1.00 55.43 H new ATOM 0 HA GLU A 49 -15.936 -6.704 -4.651 1.00 44.31 H new ATOM 0 HB2 GLU A 49 -14.961 -8.739 -2.782 1.00 55.41 H new ATOM 0 HB3 GLU A 49 -16.641 -9.009 -3.202 1.00 55.41 H new ATOM 0 HG2 GLU A 49 -16.171 -9.147 -5.536 1.00 42.23 H new ATOM 0 HG3 GLU A 49 -14.620 -8.348 -5.368 1.00 42.23 H new ATOM 712 N ASP A 50 -17.419 -6.372 -1.743 1.00 34.54 N ATOM 713 CA ASP A 50 -18.666 -5.928 -1.112 1.00 64.40 C ATOM 714 C ASP A 50 -18.929 -4.431 -1.360 1.00 3.25 C ATOM 715 O ASP A 50 -19.944 -3.893 -0.922 1.00 22.21 O ATOM 716 CB ASP A 50 -18.637 -6.285 0.380 1.00 63.41 C ATOM 717 CG ASP A 50 -20.026 -6.632 0.918 1.00 11.25 C ATOM 718 OD1 ASP A 50 -20.436 -7.813 0.773 1.00 31.21 O ATOM 719 OD2 ASP A 50 -20.653 -5.783 1.585 1.00 13.31 O ATOM 0 H ASP A 50 -16.644 -6.487 -1.090 1.00 34.54 H new ATOM 0 HA ASP A 50 -19.505 -6.452 -1.570 1.00 64.40 H new ATOM 0 HB2 ASP A 50 -17.967 -7.130 0.537 1.00 63.41 H new ATOM 0 HB3 ASP A 50 -18.230 -5.446 0.945 1.00 63.41 H new ATOM 723 N GLY A 51 -18.028 -3.755 -2.085 1.00 40.20 N ATOM 724 CA GLY A 51 -18.160 -2.384 -2.553 1.00 72.13 C ATOM 725 C GLY A 51 -17.727 -1.379 -1.498 1.00 4.04 C ATOM 726 O GLY A 51 -18.526 -0.547 -1.071 1.00 42.12 O ATOM 0 H GLY A 51 -17.145 -4.178 -2.371 1.00 40.20 H new ATOM 0 HA2 GLY A 51 -17.559 -2.248 -3.452 1.00 72.13 H new ATOM 0 HA3 GLY A 51 -19.197 -2.194 -2.831 1.00 72.13 H new ATOM 730 N ARG A 52 -16.469 -1.447 -1.052 1.00 61.22 N ATOM 731 CA ARG A 52 -15.964 -0.716 0.109 1.00 33.15 C ATOM 732 C ARG A 52 -14.613 -0.087 -0.255 1.00 54.12 C ATOM 733 O ARG A 52 -13.567 -0.695 -0.028 1.00 72.21 O ATOM 734 CB ARG A 52 -15.899 -1.633 1.352 1.00 44.03 C ATOM 735 CG ARG A 52 -17.109 -2.570 1.508 1.00 64.54 C ATOM 736 CD ARG A 52 -16.939 -3.563 2.663 1.00 73.22 C ATOM 737 NE ARG A 52 -16.873 -2.890 3.959 1.00 73.20 N ATOM 738 CZ ARG A 52 -17.919 -2.369 4.603 1.00 62.30 C ATOM 739 NH1 ARG A 52 -19.145 -2.472 4.096 1.00 40.50 N ATOM 740 NH2 ARG A 52 -17.738 -1.745 5.751 1.00 64.22 N ATOM 0 H ARG A 52 -15.759 -2.026 -1.500 1.00 61.22 H new ATOM 0 HA ARG A 52 -16.646 0.091 0.378 1.00 33.15 H new ATOM 0 HB2 ARG A 52 -14.992 -2.235 1.298 1.00 44.03 H new ATOM 0 HB3 ARG A 52 -15.817 -1.012 2.244 1.00 44.03 H new ATOM 0 HG2 ARG A 52 -18.006 -1.974 1.675 1.00 64.54 H new ATOM 0 HG3 ARG A 52 -17.260 -3.120 0.579 1.00 64.54 H new ATOM 0 HD2 ARG A 52 -17.772 -4.266 2.662 1.00 73.22 H new ATOM 0 HD3 ARG A 52 -16.030 -4.145 2.510 1.00 73.22 H new ATOM 0 HE ARG A 52 -15.959 -2.813 4.404 1.00 73.20 H new ATOM 0 HH11 ARG A 52 -19.291 -2.952 3.208 1.00 40.50 H new ATOM 0 HH12 ARG A 52 -19.939 -2.071 4.595 1.00 40.50 H new ATOM 0 HH21 ARG A 52 -16.800 -1.662 6.144 1.00 64.22 H new ATOM 0 HH22 ARG A 52 -18.536 -1.346 6.246 1.00 64.22 H new ATOM 751 N HIS A 53 -14.616 1.074 -0.912 1.00 72.32 N ATOM 752 CA HIS A 53 -13.398 1.734 -1.381 1.00 51.24 C ATOM 753 C HIS A 53 -12.762 2.470 -0.202 1.00 4.23 C ATOM 754 O HIS A 53 -13.465 3.224 0.479 1.00 73.34 O ATOM 755 CB HIS A 53 -13.749 2.720 -2.514 1.00 0.13 C ATOM 756 CG HIS A 53 -12.608 3.208 -3.383 1.00 42.12 C ATOM 757 ND1 HIS A 53 -12.721 4.198 -4.331 1.00 53.03 N ATOM 758 CD2 HIS A 53 -11.339 2.697 -3.498 1.00 3.21 C ATOM 759 CE1 HIS A 53 -11.577 4.254 -5.022 1.00 75.20 C ATOM 760 NE2 HIS A 53 -10.691 3.363 -4.544 1.00 63.22 N ATOM 0 H HIS A 53 -15.470 1.586 -1.135 1.00 72.32 H new ATOM 0 HA HIS A 53 -12.693 1.001 -1.772 1.00 51.24 H new ATOM 0 HB2 HIS A 53 -14.487 2.244 -3.160 1.00 0.13 H new ATOM 0 HB3 HIS A 53 -14.230 3.590 -2.068 1.00 0.13 H new ATOM 0 HD1 HIS A 53 -13.538 4.789 -4.482 1.00 53.03 H new ATOM 0 HD2 HIS A 53 -10.914 1.915 -2.886 1.00 3.21 H new ATOM 0 HE1 HIS A 53 -11.391 4.923 -5.850 1.00 75.20 H new ATOM 767 N TYR A 54 -11.452 2.302 0.016 1.00 74.51 N ATOM 768 CA TYR A 54 -10.696 3.065 1.006 1.00 51.43 C ATOM 769 C TYR A 54 -9.379 3.543 0.396 1.00 55.24 C ATOM 770 O TYR A 54 -8.728 2.789 -0.325 1.00 3.42 O ATOM 771 CB TYR A 54 -10.449 2.229 2.274 1.00 24.32 C ATOM 772 CG TYR A 54 -11.717 1.873 3.030 1.00 73.10 C ATOM 773 CD1 TYR A 54 -12.316 2.821 3.881 1.00 60.42 C ATOM 774 CD2 TYR A 54 -12.321 0.612 2.865 1.00 21.14 C ATOM 775 CE1 TYR A 54 -13.540 2.543 4.507 1.00 32.54 C ATOM 776 CE2 TYR A 54 -13.537 0.317 3.505 1.00 62.53 C ATOM 777 CZ TYR A 54 -14.174 1.302 4.289 1.00 4.42 C ATOM 778 OH TYR A 54 -15.407 1.077 4.815 1.00 22.44 O ATOM 0 H TYR A 54 -10.886 1.626 -0.496 1.00 74.51 H new ATOM 0 HA TYR A 54 -11.281 3.937 1.299 1.00 51.43 H new ATOM 0 HB2 TYR A 54 -9.932 1.310 1.997 1.00 24.32 H new ATOM 0 HB3 TYR A 54 -9.784 2.781 2.938 1.00 24.32 H new ATOM 0 HD1 TYR A 54 -11.829 3.770 4.053 1.00 60.42 H new ATOM 0 HD2 TYR A 54 -11.847 -0.133 2.243 1.00 21.14 H new ATOM 0 HE1 TYR A 54 -13.996 3.277 5.154 1.00 32.54 H new ATOM 0 HE2 TYR A 54 -13.983 -0.661 3.397 1.00 62.53 H new ATOM 0 HH TYR A 54 -16.021 1.782 4.522 1.00 22.44 H new ATOM 787 N THR A 55 -8.967 4.772 0.697 1.00 71.23 N ATOM 788 CA THR A 55 -7.743 5.446 0.270 1.00 2.41 C ATOM 789 C THR A 55 -6.672 5.239 1.350 1.00 73.23 C ATOM 790 O THR A 55 -6.357 6.128 2.142 1.00 52.21 O ATOM 791 CB THR A 55 -8.085 6.927 -0.007 1.00 0.05 C ATOM 792 OG1 THR A 55 -8.925 7.461 1.004 1.00 51.01 O ATOM 793 CG2 THR A 55 -8.856 7.067 -1.323 1.00 54.01 C ATOM 0 H THR A 55 -9.530 5.374 1.298 1.00 71.23 H new ATOM 0 HA THR A 55 -7.334 5.036 -0.654 1.00 2.41 H new ATOM 0 HB THR A 55 -7.135 7.460 -0.043 1.00 0.05 H new ATOM 0 HG1 THR A 55 -9.123 8.399 0.803 1.00 51.01 H new ATOM 0 HG21 THR A 55 -9.087 8.118 -1.499 1.00 54.01 H new ATOM 0 HG22 THR A 55 -8.247 6.687 -2.143 1.00 54.01 H new ATOM 0 HG23 THR A 55 -9.783 6.497 -1.264 1.00 54.01 H new ATOM 801 N PHE A 56 -6.132 4.019 1.386 1.00 74.13 N ATOM 802 CA PHE A 56 -4.885 3.687 2.066 1.00 13.00 C ATOM 803 C PHE A 56 -3.748 4.541 1.500 1.00 21.14 C ATOM 804 O PHE A 56 -3.614 4.684 0.278 1.00 24.32 O ATOM 805 CB PHE A 56 -4.609 2.180 1.906 1.00 11.13 C ATOM 806 CG PHE A 56 -4.918 1.319 3.123 1.00 74.11 C ATOM 807 CD1 PHE A 56 -6.099 1.491 3.872 1.00 1.12 C ATOM 808 CD2 PHE A 56 -4.006 0.320 3.506 1.00 63.31 C ATOM 809 CE1 PHE A 56 -6.345 0.680 4.999 1.00 72.24 C ATOM 810 CE2 PHE A 56 -4.255 -0.501 4.620 1.00 74.53 C ATOM 811 CZ PHE A 56 -5.425 -0.316 5.375 1.00 75.11 C ATOM 0 H PHE A 56 -6.564 3.215 0.930 1.00 74.13 H new ATOM 0 HA PHE A 56 -4.961 3.905 3.131 1.00 13.00 H new ATOM 0 HB2 PHE A 56 -5.194 1.810 1.064 1.00 11.13 H new ATOM 0 HB3 PHE A 56 -3.558 2.047 1.647 1.00 11.13 H new ATOM 0 HD1 PHE A 56 -6.816 2.245 3.583 1.00 1.12 H new ATOM 0 HD2 PHE A 56 -3.100 0.181 2.935 1.00 63.31 H new ATOM 0 HE1 PHE A 56 -7.246 0.824 5.577 1.00 72.24 H new ATOM 0 HE2 PHE A 56 -3.549 -1.271 4.894 1.00 74.53 H new ATOM 0 HZ PHE A 56 -5.617 -0.935 6.239 1.00 75.11 H new ATOM 820 N VAL A 57 -2.952 5.091 2.416 1.00 2.40 N ATOM 821 CA VAL A 57 -1.770 5.908 2.222 1.00 51.41 C ATOM 822 C VAL A 57 -0.745 5.376 3.227 1.00 63.22 C ATOM 823 O VAL A 57 -0.949 5.488 4.433 1.00 12.00 O ATOM 824 CB VAL A 57 -2.099 7.403 2.461 1.00 5.11 C ATOM 825 CG1 VAL A 57 -0.841 8.289 2.461 1.00 62.13 C ATOM 826 CG2 VAL A 57 -3.081 7.965 1.424 1.00 23.20 C ATOM 0 H VAL A 57 -3.144 4.958 3.409 1.00 2.40 H new ATOM 0 HA VAL A 57 -1.384 5.850 1.204 1.00 51.41 H new ATOM 0 HB VAL A 57 -2.563 7.430 3.447 1.00 5.11 H new ATOM 0 HG11 VAL A 57 -1.127 9.327 2.632 1.00 62.13 H new ATOM 0 HG12 VAL A 57 -0.166 7.963 3.253 1.00 62.13 H new ATOM 0 HG13 VAL A 57 -0.337 8.206 1.498 1.00 62.13 H new ATOM 0 HG21 VAL A 57 -3.276 9.016 1.640 1.00 23.20 H new ATOM 0 HG22 VAL A 57 -2.650 7.873 0.427 1.00 23.20 H new ATOM 0 HG23 VAL A 57 -4.016 7.406 1.468 1.00 23.20 H new ATOM 836 N TYR A 58 0.318 4.725 2.755 1.00 63.51 N ATOM 837 CA TYR A 58 1.419 4.254 3.596 1.00 35.51 C ATOM 838 C TYR A 58 2.605 5.204 3.468 1.00 32.54 C ATOM 839 O TYR A 58 3.202 5.289 2.391 1.00 43.12 O ATOM 840 CB TYR A 58 1.821 2.821 3.219 1.00 12.14 C ATOM 841 CG TYR A 58 2.856 2.171 4.122 1.00 43.41 C ATOM 842 CD1 TYR A 58 2.703 2.208 5.523 1.00 52.13 C ATOM 843 CD2 TYR A 58 3.938 1.460 3.564 1.00 11.23 C ATOM 844 CE1 TYR A 58 3.568 1.487 6.360 1.00 55.34 C ATOM 845 CE2 TYR A 58 4.817 0.754 4.399 1.00 3.04 C ATOM 846 CZ TYR A 58 4.624 0.741 5.800 1.00 62.34 C ATOM 847 OH TYR A 58 5.440 -0.007 6.595 1.00 3.42 O ATOM 0 H TYR A 58 0.441 4.507 1.766 1.00 63.51 H new ATOM 0 HA TYR A 58 1.089 4.241 4.635 1.00 35.51 H new ATOM 0 HB2 TYR A 58 0.925 2.200 3.217 1.00 12.14 H new ATOM 0 HB3 TYR A 58 2.207 2.827 2.200 1.00 12.14 H new ATOM 0 HD1 TYR A 58 1.910 2.799 5.957 1.00 52.13 H new ATOM 0 HD2 TYR A 58 4.090 1.459 2.495 1.00 11.23 H new ATOM 0 HE1 TYR A 58 3.425 1.504 7.430 1.00 55.34 H new ATOM 0 HE2 TYR A 58 5.648 0.216 3.968 1.00 3.04 H new ATOM 0 HH TYR A 58 6.184 0.546 6.913 1.00 3.42 H new ATOM 856 N GLU A 59 2.942 5.899 4.556 1.00 30.33 N ATOM 857 CA GLU A 59 4.095 6.787 4.651 1.00 72.55 C ATOM 858 C GLU A 59 5.061 6.230 5.705 1.00 34.40 C ATOM 859 O GLU A 59 4.898 6.429 6.908 1.00 63.51 O ATOM 860 CB GLU A 59 3.684 8.254 4.862 1.00 64.52 C ATOM 861 CG GLU A 59 2.671 8.503 5.983 1.00 21.54 C ATOM 862 CD GLU A 59 2.667 9.965 6.425 1.00 73.34 C ATOM 863 OE1 GLU A 59 3.542 10.361 7.231 1.00 63.25 O ATOM 864 OE2 GLU A 59 1.791 10.750 5.991 1.00 65.22 O ATOM 0 H GLU A 59 2.402 5.856 5.420 1.00 30.33 H new ATOM 0 HA GLU A 59 4.631 6.810 3.702 1.00 72.55 H new ATOM 0 HB2 GLU A 59 4.581 8.837 5.071 1.00 64.52 H new ATOM 0 HB3 GLU A 59 3.267 8.634 3.929 1.00 64.52 H new ATOM 0 HG2 GLU A 59 1.674 8.223 5.642 1.00 21.54 H new ATOM 0 HG3 GLU A 59 2.907 7.866 6.835 1.00 21.54 H new ATOM 869 N ASN A 60 6.051 5.475 5.224 1.00 44.23 N ATOM 870 CA ASN A 60 7.105 4.701 5.883 1.00 63.23 C ATOM 871 C ASN A 60 6.650 3.680 6.922 1.00 61.21 C ATOM 872 O ASN A 60 7.121 2.544 6.888 1.00 70.21 O ATOM 873 CB ASN A 60 8.201 5.608 6.457 1.00 63.41 C ATOM 874 CG ASN A 60 9.527 4.857 6.563 1.00 3.44 C ATOM 875 OD1 ASN A 60 9.981 4.499 7.747 1.00 50.11 O flip ATOM 876 ND2 ASN A 60 10.208 4.618 5.570 1.00 65.34 N flip ATOM 0 H ASN A 60 6.143 5.380 4.213 1.00 44.23 H new ATOM 0 HA ASN A 60 7.512 4.097 5.072 1.00 63.23 H new ATOM 0 HB2 ASN A 60 8.324 6.484 5.821 1.00 63.41 H new ATOM 0 HB3 ASN A 60 7.902 5.968 7.441 1.00 63.41 H new ATOM 0 HD21 ASN A 60 9.873 4.888 4.645 1.00 65.34 H new ATOM 0 HD22 ASN A 60 11.109 4.150 5.670 1.00 65.34 H new ATOM 882 N GLU A 61 5.823 4.088 7.882 1.00 71.55 N ATOM 883 CA GLU A 61 5.301 3.288 8.989 1.00 71.32 C ATOM 884 C GLU A 61 3.864 3.700 9.348 1.00 14.22 C ATOM 885 O GLU A 61 3.149 2.903 9.956 1.00 65.12 O ATOM 886 CB GLU A 61 6.209 3.391 10.234 1.00 2.30 C ATOM 887 CG GLU A 61 7.679 3.109 9.897 1.00 5.04 C ATOM 888 CD GLU A 61 8.647 3.050 11.076 1.00 74.43 C ATOM 889 OE1 GLU A 61 8.400 2.355 12.090 1.00 62.51 O ATOM 890 OE2 GLU A 61 9.730 3.655 10.937 1.00 32.21 O ATOM 0 H GLU A 61 5.477 5.047 7.910 1.00 71.55 H new ATOM 0 HA GLU A 61 5.289 2.250 8.656 1.00 71.32 H new ATOM 0 HB2 GLU A 61 6.121 4.388 10.666 1.00 2.30 H new ATOM 0 HB3 GLU A 61 5.868 2.684 10.991 1.00 2.30 H new ATOM 0 HG2 GLU A 61 7.731 2.159 9.364 1.00 5.04 H new ATOM 0 HG3 GLU A 61 8.026 3.880 9.209 1.00 5.04 H new ATOM 895 N ASP A 62 3.426 4.912 8.991 1.00 74.13 N ATOM 896 CA ASP A 62 2.077 5.416 9.252 1.00 34.12 C ATOM 897 C ASP A 62 1.166 4.865 8.155 1.00 70.52 C ATOM 898 O ASP A 62 1.453 5.075 6.972 1.00 33.50 O ATOM 899 CB ASP A 62 2.075 6.958 9.221 1.00 25.24 C ATOM 900 CG ASP A 62 1.372 7.611 10.408 1.00 41.23 C ATOM 901 OD1 ASP A 62 2.032 7.828 11.452 1.00 65.23 O ATOM 902 OD2 ASP A 62 0.209 8.040 10.263 1.00 33.50 O ATOM 0 H ASP A 62 4.016 5.585 8.501 1.00 74.13 H new ATOM 0 HA ASP A 62 1.729 5.099 10.235 1.00 34.12 H new ATOM 0 HB2 ASP A 62 3.106 7.310 9.186 1.00 25.24 H new ATOM 0 HB3 ASP A 62 1.594 7.290 8.301 1.00 25.24 H new ATOM 906 N LEU A 63 0.101 4.133 8.502 1.00 30.40 N ATOM 907 CA LEU A 63 -0.882 3.637 7.537 1.00 74.42 C ATOM 908 C LEU A 63 -2.159 4.464 7.695 1.00 74.54 C ATOM 909 O LEU A 63 -3.031 4.162 8.516 1.00 24.22 O ATOM 910 CB LEU A 63 -1.110 2.112 7.681 1.00 13.33 C ATOM 911 CG LEU A 63 -0.761 1.275 6.433 1.00 64.55 C ATOM 912 CD1 LEU A 63 -1.148 -0.183 6.697 1.00 40.12 C ATOM 913 CD2 LEU A 63 -1.428 1.713 5.120 1.00 20.21 C ATOM 0 H LEU A 63 -0.102 3.868 9.466 1.00 30.40 H new ATOM 0 HA LEU A 63 -0.512 3.762 6.519 1.00 74.42 H new ATOM 0 HB2 LEU A 63 -0.516 1.750 8.520 1.00 13.33 H new ATOM 0 HB3 LEU A 63 -2.156 1.939 7.934 1.00 13.33 H new ATOM 0 HG LEU A 63 0.309 1.421 6.284 1.00 64.55 H new ATOM 0 HD11 LEU A 63 -0.907 -0.787 5.823 1.00 40.12 H new ATOM 0 HD12 LEU A 63 -0.595 -0.556 7.559 1.00 40.12 H new ATOM 0 HD13 LEU A 63 -2.218 -0.245 6.897 1.00 40.12 H new ATOM 0 HD21 LEU A 63 -1.110 1.054 4.313 1.00 20.21 H new ATOM 0 HD22 LEU A 63 -2.511 1.659 5.227 1.00 20.21 H new ATOM 0 HD23 LEU A 63 -1.137 2.737 4.888 1.00 20.21 H new ATOM 924 N VAL A 64 -2.288 5.528 6.913 1.00 10.24 N ATOM 925 CA VAL A 64 -3.419 6.442 6.963 1.00 43.25 C ATOM 926 C VAL A 64 -4.502 5.947 5.996 1.00 24.33 C ATOM 927 O VAL A 64 -4.199 5.599 4.856 1.00 43.41 O ATOM 928 CB VAL A 64 -2.941 7.873 6.643 1.00 10.21 C ATOM 929 CG1 VAL A 64 -4.031 8.868 7.053 1.00 41.35 C ATOM 930 CG2 VAL A 64 -1.624 8.234 7.354 1.00 34.23 C ATOM 0 H VAL A 64 -1.593 5.784 6.211 1.00 10.24 H new ATOM 0 HA VAL A 64 -3.855 6.468 7.961 1.00 43.25 H new ATOM 0 HB VAL A 64 -2.751 7.923 5.571 1.00 10.21 H new ATOM 0 HG11 VAL A 64 -3.700 9.882 6.830 1.00 41.35 H new ATOM 0 HG12 VAL A 64 -4.945 8.654 6.500 1.00 41.35 H new ATOM 0 HG13 VAL A 64 -4.224 8.776 8.122 1.00 41.35 H new ATOM 0 HG21 VAL A 64 -1.336 9.252 7.092 1.00 34.23 H new ATOM 0 HG22 VAL A 64 -1.761 8.162 8.433 1.00 34.23 H new ATOM 0 HG23 VAL A 64 -0.841 7.544 7.041 1.00 34.23 H new ATOM 940 N TYR A 65 -5.763 5.928 6.433 1.00 52.12 N ATOM 941 CA TYR A 65 -6.907 5.468 5.648 1.00 25.41 C ATOM 942 C TYR A 65 -7.980 6.538 5.624 1.00 30.45 C ATOM 943 O TYR A 65 -8.149 7.272 6.595 1.00 31.13 O ATOM 944 CB TYR A 65 -7.479 4.146 6.204 1.00 50.32 C ATOM 945 CG TYR A 65 -7.373 3.909 7.710 1.00 62.13 C ATOM 946 CD1 TYR A 65 -7.851 4.834 8.662 1.00 3.31 C ATOM 947 CD2 TYR A 65 -6.745 2.736 8.164 1.00 10.30 C ATOM 948 CE1 TYR A 65 -7.635 4.613 10.038 1.00 45.12 C ATOM 949 CE2 TYR A 65 -6.500 2.523 9.525 1.00 1.42 C ATOM 950 CZ TYR A 65 -6.937 3.465 10.477 1.00 62.25 C ATOM 951 OH TYR A 65 -6.649 3.284 11.796 1.00 51.05 O ATOM 0 H TYR A 65 -6.022 6.241 7.369 1.00 52.12 H new ATOM 0 HA TYR A 65 -6.565 5.278 4.630 1.00 25.41 H new ATOM 0 HB2 TYR A 65 -8.532 4.093 5.929 1.00 50.32 H new ATOM 0 HB3 TYR A 65 -6.975 3.322 5.698 1.00 50.32 H new ATOM 0 HD1 TYR A 65 -8.384 5.715 8.336 1.00 3.31 H new ATOM 0 HD2 TYR A 65 -6.446 1.985 7.448 1.00 10.30 H new ATOM 0 HE1 TYR A 65 -8.005 5.325 10.761 1.00 45.12 H new ATOM 0 HE2 TYR A 65 -5.975 1.635 9.846 1.00 1.42 H new ATOM 0 HH TYR A 65 -6.166 2.439 11.912 1.00 51.05 H new ATOM 960 N GLU A 66 -8.764 6.589 4.556 1.00 44.40 N ATOM 961 CA GLU A 66 -10.102 7.145 4.593 1.00 11.33 C ATOM 962 C GLU A 66 -10.933 6.447 3.511 1.00 50.10 C ATOM 963 O GLU A 66 -10.486 5.441 2.962 1.00 15.15 O ATOM 964 CB GLU A 66 -10.065 8.677 4.488 1.00 34.21 C ATOM 965 CG GLU A 66 -11.183 9.242 5.375 1.00 41.41 C ATOM 966 CD GLU A 66 -11.536 10.694 5.066 1.00 52.10 C ATOM 967 OE1 GLU A 66 -10.637 11.541 4.883 1.00 62.12 O ATOM 968 OE2 GLU A 66 -12.752 11.003 5.086 1.00 12.25 O ATOM 0 H GLU A 66 -8.485 6.244 3.638 1.00 44.40 H new ATOM 0 HA GLU A 66 -10.587 6.955 5.551 1.00 11.33 H new ATOM 0 HB2 GLU A 66 -9.095 9.057 4.809 1.00 34.21 H new ATOM 0 HB3 GLU A 66 -10.204 8.991 3.454 1.00 34.21 H new ATOM 0 HG2 GLU A 66 -12.075 8.627 5.256 1.00 41.41 H new ATOM 0 HG3 GLU A 66 -10.880 9.165 6.419 1.00 41.41 H new ATOM 973 N GLU A 67 -12.152 6.913 3.250 1.00 73.43 N ATOM 974 CA GLU A 67 -13.204 6.242 2.491 1.00 3.22 C ATOM 975 C GLU A 67 -13.549 7.168 1.324 1.00 34.42 C ATOM 976 O GLU A 67 -13.782 8.351 1.572 1.00 4.22 O ATOM 977 CB GLU A 67 -14.372 6.039 3.474 1.00 20.51 C ATOM 978 CG GLU A 67 -15.535 5.215 2.919 1.00 52.44 C ATOM 979 CD GLU A 67 -16.352 4.530 4.028 1.00 44.04 C ATOM 980 OE1 GLU A 67 -16.682 5.176 5.052 1.00 44.04 O ATOM 981 OE2 GLU A 67 -16.644 3.313 3.902 1.00 44.04 O ATOM 0 H GLU A 67 -12.450 7.829 3.585 1.00 73.43 H new ATOM 0 HA GLU A 67 -12.929 5.271 2.080 1.00 3.22 H new ATOM 0 HB2 GLU A 67 -13.993 5.550 4.372 1.00 20.51 H new ATOM 0 HB3 GLU A 67 -14.748 7.016 3.778 1.00 20.51 H new ATOM 0 HG2 GLU A 67 -16.190 5.863 2.337 1.00 52.44 H new ATOM 0 HG3 GLU A 67 -15.147 4.458 2.237 1.00 52.44 H new ATOM 986 N GLU A 68 -13.499 6.709 0.066 1.00 60.42 N ATOM 987 CA GLU A 68 -13.574 7.627 -1.075 1.00 14.42 C ATOM 988 C GLU A 68 -14.964 8.250 -1.174 1.00 51.44 C ATOM 989 O GLU A 68 -15.942 7.564 -1.504 1.00 60.43 O ATOM 990 CB GLU A 68 -13.228 6.988 -2.431 1.00 15.25 C ATOM 991 CG GLU A 68 -12.899 8.119 -3.429 1.00 43.14 C ATOM 992 CD GLU A 68 -12.721 7.659 -4.877 1.00 72.44 C ATOM 993 OE1 GLU A 68 -13.423 6.729 -5.328 1.00 71.30 O ATOM 994 OE2 GLU A 68 -11.845 8.231 -5.575 1.00 14.12 O ATOM 0 H GLU A 68 -13.408 5.724 -0.184 1.00 60.42 H new ATOM 0 HA GLU A 68 -12.816 8.384 -0.874 1.00 14.42 H new ATOM 0 HB2 GLU A 68 -12.378 6.314 -2.327 1.00 15.25 H new ATOM 0 HB3 GLU A 68 -14.065 6.392 -2.795 1.00 15.25 H new ATOM 0 HG2 GLU A 68 -13.697 8.861 -3.393 1.00 43.14 H new ATOM 0 HG3 GLU A 68 -11.985 8.617 -3.105 1.00 43.14 H new