USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 495 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 Single : A 2 ASN :FLIP amide:sc= 0.814 F(o=-0.12,f=0.81) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.74 USER MOD Single : A 17 GLN : amide:sc=-9.43e-05 K(o=-9.4e-05,f=-0.83) USER MOD Single : A 18 SER OG : rot -93:sc= 1.28 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 22 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 151:sc= 0.0175 (180deg=-0.198) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -160:sc= 0.6 USER MOD Single : A 45 SER OG : rot 21:sc= 0.347 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.875 USER MOD Single : A 54 THR OG1 : rot -98:sc= 0.584 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 165:sc= -5.18! (180deg=-6.42!) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 TYR OH : rot -140:sc= -1.27 USER MOD ----------------------------------------------------------------- ATOM 8 N ASN A 2 9.126 7.677 -5.601 1.00 0.45 N ATOM 9 CA ASN A 2 9.341 6.562 -6.515 1.00 0.32 C ATOM 10 C ASN A 2 8.566 5.348 -6.035 1.00 0.22 C ATOM 11 O ASN A 2 8.196 5.264 -4.860 1.00 0.22 O ATOM 12 CB ASN A 2 10.832 6.221 -6.623 1.00 0.41 C ATOM 13 CG ASN A 2 11.657 7.327 -7.265 1.00 1.21 C ATOM 14 OD1 ASN A 2 12.682 6.941 -8.007 1.00 2.00 O flip ATOM 15 ND2 ASN A 2 11.372 8.518 -7.104 1.00 1.83 N flip ATOM 0 HA ASN A 2 8.985 6.853 -7.503 1.00 0.32 H new ATOM 0 HB2 ASN A 2 11.224 6.016 -5.627 1.00 0.41 H new ATOM 0 HB3 ASN A 2 10.947 5.307 -7.205 1.00 0.41 H new ATOM 0 HD21 ASN A 2 10.574 8.778 -6.524 1.00 1.83 H new ATOM 0 HD22 ASN A 2 11.935 9.242 -7.551 1.00 1.83 H new ATOM 22 N ALA A 3 8.299 4.424 -6.947 1.00 0.18 N ATOM 23 CA ALA A 3 7.541 3.230 -6.618 1.00 0.14 C ATOM 24 C ALA A 3 8.384 2.278 -5.781 1.00 0.15 C ATOM 25 O ALA A 3 9.369 1.709 -6.254 1.00 0.24 O ATOM 26 CB ALA A 3 7.034 2.554 -7.881 1.00 0.17 C ATOM 0 H ALA A 3 8.597 4.480 -7.921 1.00 0.18 H new ATOM 0 HA ALA A 3 6.674 3.520 -6.025 1.00 0.14 H new ATOM 0 HB1 ALA A 3 6.468 1.661 -7.614 1.00 0.17 H new ATOM 0 HB2 ALA A 3 6.389 3.242 -8.428 1.00 0.17 H new ATOM 0 HB3 ALA A 3 7.880 2.273 -8.508 1.00 0.17 H new ATOM 32 N ILE A 4 7.976 2.120 -4.537 1.00 0.10 N ATOM 33 CA ILE A 4 8.750 1.394 -3.545 1.00 0.10 C ATOM 34 C ILE A 4 8.299 -0.057 -3.421 1.00 0.09 C ATOM 35 O ILE A 4 8.999 -0.891 -2.849 1.00 0.11 O ATOM 36 CB ILE A 4 8.620 2.071 -2.171 1.00 0.11 C ATOM 37 CG1 ILE A 4 7.182 1.970 -1.654 1.00 0.12 C ATOM 38 CG2 ILE A 4 9.063 3.519 -2.263 1.00 0.14 C ATOM 39 CD1 ILE A 4 6.990 2.512 -0.255 1.00 0.15 C ATOM 0 H ILE A 4 7.095 2.493 -4.183 1.00 0.10 H new ATOM 0 HA ILE A 4 9.788 1.407 -3.877 1.00 0.10 H new ATOM 0 HB ILE A 4 9.267 1.555 -1.461 1.00 0.11 H new ATOM 0 HG12 ILE A 4 6.524 2.510 -2.335 1.00 0.12 H new ATOM 0 HG13 ILE A 4 6.873 0.925 -1.673 1.00 0.12 H new ATOM 0 HG21 ILE A 4 8.968 3.991 -1.285 1.00 0.14 H new ATOM 0 HG22 ILE A 4 10.103 3.561 -2.587 1.00 0.14 H new ATOM 0 HG23 ILE A 4 8.437 4.046 -2.983 1.00 0.14 H new ATOM 0 HD11 ILE A 4 5.945 2.404 0.037 1.00 0.15 H new ATOM 0 HD12 ILE A 4 7.620 1.957 0.440 1.00 0.15 H new ATOM 0 HD13 ILE A 4 7.266 3.566 -0.232 1.00 0.15 H new ATOM 51 N GLY A 5 7.125 -0.350 -3.948 1.00 0.09 N ATOM 52 CA GLY A 5 6.583 -1.685 -3.841 1.00 0.09 C ATOM 53 C GLY A 5 5.443 -1.901 -4.790 1.00 0.08 C ATOM 54 O GLY A 5 5.031 -0.974 -5.485 1.00 0.10 O ATOM 0 H GLY A 5 6.535 0.314 -4.450 1.00 0.09 H new ATOM 0 HA2 GLY A 5 7.368 -2.413 -4.044 1.00 0.09 H new ATOM 0 HA3 GLY A 5 6.244 -1.859 -2.820 1.00 0.09 H new ATOM 58 N PHE A 6 4.935 -3.117 -4.824 1.00 0.08 N ATOM 59 CA PHE A 6 3.908 -3.486 -5.778 1.00 0.08 C ATOM 60 C PHE A 6 2.937 -4.476 -5.163 1.00 0.09 C ATOM 61 O PHE A 6 3.311 -5.293 -4.324 1.00 0.10 O ATOM 62 CB PHE A 6 4.555 -4.084 -7.023 1.00 0.09 C ATOM 63 CG PHE A 6 5.445 -3.108 -7.735 1.00 0.11 C ATOM 64 CD1 PHE A 6 4.949 -2.246 -8.714 1.00 0.15 C ATOM 65 CD2 PHE A 6 6.793 -3.071 -7.438 1.00 0.13 C ATOM 66 CE1 PHE A 6 5.792 -1.373 -9.371 1.00 0.18 C ATOM 67 CE2 PHE A 6 7.637 -2.200 -8.093 1.00 0.16 C ATOM 68 CZ PHE A 6 7.049 -1.254 -9.042 1.00 0.20 C ATOM 0 H PHE A 6 5.219 -3.870 -4.198 1.00 0.08 H new ATOM 0 HA PHE A 6 3.351 -2.592 -6.058 1.00 0.08 H new ATOM 0 HB2 PHE A 6 5.137 -4.961 -6.740 1.00 0.09 H new ATOM 0 HB3 PHE A 6 3.776 -4.424 -7.705 1.00 0.09 H new ATOM 0 HD1 PHE A 6 3.897 -2.262 -8.959 1.00 0.15 H new ATOM 0 HD2 PHE A 6 7.191 -3.733 -6.683 1.00 0.13 H new ATOM 0 HE1 PHE A 6 5.401 -0.772 -10.179 1.00 0.18 H new ATOM 0 HE2 PHE A 6 8.701 -2.215 -7.911 1.00 0.16 H new ATOM 0 HZ PHE A 6 7.650 -0.464 -9.467 1.00 0.20 H new ATOM 78 N ILE A 7 1.693 -4.389 -5.585 1.00 0.09 N ATOM 79 CA ILE A 7 0.641 -5.239 -5.041 1.00 0.09 C ATOM 80 C ILE A 7 0.713 -6.641 -5.632 1.00 0.11 C ATOM 81 O ILE A 7 0.652 -6.811 -6.848 1.00 0.14 O ATOM 82 CB ILE A 7 -0.759 -4.671 -5.333 1.00 0.10 C ATOM 83 CG1 ILE A 7 -0.833 -3.175 -5.012 1.00 0.11 C ATOM 84 CG2 ILE A 7 -1.811 -5.438 -4.544 1.00 0.10 C ATOM 85 CD1 ILE A 7 -0.562 -2.826 -3.572 1.00 0.11 C ATOM 0 H ILE A 7 1.379 -3.738 -6.305 1.00 0.09 H new ATOM 0 HA ILE A 7 0.801 -5.275 -3.963 1.00 0.09 H new ATOM 0 HB ILE A 7 -0.957 -4.791 -6.398 1.00 0.10 H new ATOM 0 HG12 ILE A 7 -0.116 -2.647 -5.641 1.00 0.11 H new ATOM 0 HG13 ILE A 7 -1.824 -2.808 -5.280 1.00 0.11 H new ATOM 0 HG21 ILE A 7 -2.798 -5.027 -4.758 1.00 0.10 H new ATOM 0 HG22 ILE A 7 -1.785 -6.489 -4.830 1.00 0.10 H new ATOM 0 HG23 ILE A 7 -1.604 -5.347 -3.478 1.00 0.10 H new ATOM 0 HD11 ILE A 7 -0.636 -1.747 -3.439 1.00 0.11 H new ATOM 0 HD12 ILE A 7 -1.294 -3.321 -2.934 1.00 0.11 H new ATOM 0 HD13 ILE A 7 0.440 -3.157 -3.300 1.00 0.11 H new ATOM 97 N THR A 8 0.835 -7.640 -4.777 1.00 0.12 N ATOM 98 CA THR A 8 0.878 -9.022 -5.230 1.00 0.15 C ATOM 99 C THR A 8 -0.367 -9.774 -4.783 1.00 0.16 C ATOM 100 O THR A 8 -0.768 -10.765 -5.390 1.00 0.20 O ATOM 101 CB THR A 8 2.141 -9.717 -4.701 1.00 0.16 C ATOM 102 OG1 THR A 8 2.183 -9.626 -3.271 1.00 0.17 O ATOM 103 CG2 THR A 8 3.377 -9.059 -5.284 1.00 0.17 C ATOM 0 H THR A 8 0.906 -7.523 -3.766 1.00 0.12 H new ATOM 0 HA THR A 8 0.907 -9.025 -6.320 1.00 0.15 H new ATOM 0 HB THR A 8 2.117 -10.766 -4.998 1.00 0.16 H new ATOM 0 HG1 THR A 8 2.990 -10.072 -2.938 1.00 0.17 H new ATOM 0 HG21 THR A 8 4.268 -9.558 -4.904 1.00 0.17 H new ATOM 0 HG22 THR A 8 3.353 -9.138 -6.371 1.00 0.17 H new ATOM 0 HG23 THR A 8 3.399 -8.008 -4.997 1.00 0.17 H new ATOM 111 N LYS A 9 -0.983 -9.276 -3.726 1.00 0.15 N ATOM 112 CA LYS A 9 -2.234 -9.820 -3.238 1.00 0.17 C ATOM 113 C LYS A 9 -3.116 -8.672 -2.775 1.00 0.14 C ATOM 114 O LYS A 9 -2.625 -7.721 -2.180 1.00 0.17 O ATOM 115 CB LYS A 9 -1.984 -10.807 -2.093 1.00 0.22 C ATOM 116 CG LYS A 9 -3.245 -11.460 -1.558 1.00 0.33 C ATOM 117 CD LYS A 9 -3.942 -12.287 -2.624 1.00 1.11 C ATOM 118 CE LYS A 9 -5.269 -12.832 -2.125 1.00 1.47 C ATOM 119 NZ LYS A 9 -6.008 -13.553 -3.192 1.00 2.36 N ATOM 0 H LYS A 9 -0.631 -8.486 -3.185 1.00 0.15 H new ATOM 0 HA LYS A 9 -2.734 -10.365 -4.039 1.00 0.17 H new ATOM 0 HB2 LYS A 9 -1.303 -11.584 -2.439 1.00 0.22 H new ATOM 0 HB3 LYS A 9 -1.484 -10.284 -1.278 1.00 0.22 H new ATOM 0 HG2 LYS A 9 -2.994 -12.096 -0.709 1.00 0.33 H new ATOM 0 HG3 LYS A 9 -3.925 -10.692 -1.190 1.00 0.33 H new ATOM 0 HD2 LYS A 9 -4.109 -11.675 -3.510 1.00 1.11 H new ATOM 0 HD3 LYS A 9 -3.298 -13.113 -2.924 1.00 1.11 H new ATOM 0 HE2 LYS A 9 -5.092 -13.506 -1.287 1.00 1.47 H new ATOM 0 HE3 LYS A 9 -5.881 -12.011 -1.751 1.00 1.47 H new ATOM 0 HZ1 LYS A 9 -6.908 -13.909 -2.811 1.00 2.36 H new ATOM 0 HZ2 LYS A 9 -6.199 -12.904 -3.981 1.00 2.36 H new ATOM 0 HZ3 LYS A 9 -5.435 -14.352 -3.532 1.00 2.36 H new ATOM 133 N LEU A 10 -4.396 -8.736 -3.079 1.00 0.13 N ATOM 134 CA LEU A 10 -5.306 -7.672 -2.710 1.00 0.13 C ATOM 135 C LEU A 10 -6.702 -8.219 -2.468 1.00 0.13 C ATOM 136 O LEU A 10 -7.130 -9.165 -3.129 1.00 0.17 O ATOM 137 CB LEU A 10 -5.306 -6.602 -3.803 1.00 0.13 C ATOM 138 CG LEU A 10 -6.352 -5.499 -3.660 1.00 0.16 C ATOM 139 CD1 LEU A 10 -5.786 -4.182 -4.153 1.00 0.20 C ATOM 140 CD2 LEU A 10 -7.604 -5.852 -4.442 1.00 0.18 C ATOM 0 H LEU A 10 -4.829 -9.512 -3.580 1.00 0.13 H new ATOM 0 HA LEU A 10 -4.971 -7.217 -1.778 1.00 0.13 H new ATOM 0 HB2 LEU A 10 -4.320 -6.139 -3.830 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -5.454 -7.093 -4.765 1.00 0.13 H new ATOM 0 HG LEU A 10 -6.615 -5.402 -2.607 1.00 0.16 H new ATOM 0 HD11 LEU A 10 -6.538 -3.400 -4.048 1.00 0.20 H new ATOM 0 HD12 LEU A 10 -4.907 -3.921 -3.564 1.00 0.20 H new ATOM 0 HD13 LEU A 10 -5.505 -4.276 -5.202 1.00 0.20 H new ATOM 0 HD21 LEU A 10 -8.340 -5.056 -4.330 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -7.354 -5.969 -5.496 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -8.019 -6.786 -4.062 1.00 0.18 H new ATOM 152 N ASP A 11 -7.399 -7.629 -1.508 1.00 0.14 N ATOM 153 CA ASP A 11 -8.732 -8.078 -1.140 1.00 0.16 C ATOM 154 C ASP A 11 -9.541 -6.923 -0.564 1.00 0.16 C ATOM 155 O ASP A 11 -8.973 -5.978 -0.014 1.00 0.19 O ATOM 156 CB ASP A 11 -8.638 -9.185 -0.089 1.00 0.25 C ATOM 157 CG ASP A 11 -9.944 -9.932 0.095 1.00 1.08 C ATOM 158 OD1 ASP A 11 -10.214 -10.869 -0.686 1.00 1.94 O ATOM 159 OD2 ASP A 11 -10.706 -9.589 1.025 1.00 1.41 O ATOM 0 H ASP A 11 -7.060 -6.833 -0.967 1.00 0.14 H new ATOM 0 HA ASP A 11 -9.225 -8.456 -2.035 1.00 0.16 H new ATOM 0 HB2 ASP A 11 -7.859 -9.890 -0.379 1.00 0.25 H new ATOM 0 HB3 ASP A 11 -8.336 -8.750 0.864 1.00 0.25 H new ATOM 164 N GLY A 12 -10.857 -7.002 -0.691 1.00 0.23 N ATOM 165 CA GLY A 12 -11.727 -6.024 -0.069 1.00 0.23 C ATOM 166 C GLY A 12 -11.720 -4.686 -0.776 1.00 0.20 C ATOM 167 O GLY A 12 -11.507 -4.617 -1.986 1.00 0.27 O ATOM 0 H GLY A 12 -11.341 -7.730 -1.217 1.00 0.23 H new ATOM 0 HA2 GLY A 12 -12.745 -6.413 -0.050 1.00 0.23 H new ATOM 0 HA3 GLY A 12 -11.421 -5.882 0.967 1.00 0.23 H new ATOM 171 N SER A 13 -11.939 -3.622 -0.019 1.00 0.18 N ATOM 172 CA SER A 13 -12.009 -2.283 -0.579 1.00 0.18 C ATOM 173 C SER A 13 -10.761 -1.507 -0.185 1.00 0.15 C ATOM 174 O SER A 13 -10.444 -1.400 1.000 1.00 0.19 O ATOM 175 CB SER A 13 -13.268 -1.567 -0.074 1.00 0.23 C ATOM 176 OG SER A 13 -13.492 -0.352 -0.769 1.00 1.16 O ATOM 0 H SER A 13 -12.072 -3.662 0.992 1.00 0.18 H new ATOM 0 HA SER A 13 -12.062 -2.345 -1.666 1.00 0.18 H new ATOM 0 HB2 SER A 13 -14.132 -2.220 -0.195 1.00 0.23 H new ATOM 0 HB3 SER A 13 -13.169 -1.364 0.992 1.00 0.23 H new ATOM 0 HG SER A 13 -14.302 0.078 -0.424 1.00 1.16 H new ATOM 182 N VAL A 14 -10.036 -0.990 -1.170 1.00 0.13 N ATOM 183 CA VAL A 14 -8.775 -0.313 -0.893 1.00 0.12 C ATOM 184 C VAL A 14 -8.626 0.985 -1.689 1.00 0.11 C ATOM 185 O VAL A 14 -9.181 1.148 -2.777 1.00 0.13 O ATOM 186 CB VAL A 14 -7.557 -1.216 -1.183 1.00 0.16 C ATOM 187 CG1 VAL A 14 -7.726 -2.593 -0.566 1.00 0.19 C ATOM 188 CG2 VAL A 14 -7.317 -1.314 -2.673 1.00 0.20 C ATOM 0 H VAL A 14 -10.295 -1.025 -2.156 1.00 0.13 H new ATOM 0 HA VAL A 14 -8.800 -0.075 0.170 1.00 0.12 H new ATOM 0 HB VAL A 14 -6.681 -0.759 -0.721 1.00 0.16 H new ATOM 0 HG11 VAL A 14 -6.850 -3.202 -0.790 1.00 0.19 H new ATOM 0 HG12 VAL A 14 -7.834 -2.497 0.514 1.00 0.19 H new ATOM 0 HG13 VAL A 14 -8.615 -3.070 -0.979 1.00 0.19 H new ATOM 0 HG21 VAL A 14 -6.455 -1.954 -2.861 1.00 0.20 H new ATOM 0 HG22 VAL A 14 -8.197 -1.739 -3.156 1.00 0.20 H new ATOM 0 HG23 VAL A 14 -7.126 -0.320 -3.077 1.00 0.20 H new ATOM 198 N THR A 15 -7.865 1.894 -1.112 1.00 0.10 N ATOM 199 CA THR A 15 -7.583 3.204 -1.687 1.00 0.10 C ATOM 200 C THR A 15 -6.216 3.667 -1.205 1.00 0.10 C ATOM 201 O THR A 15 -5.721 3.159 -0.204 1.00 0.10 O ATOM 202 CB THR A 15 -8.648 4.241 -1.270 1.00 0.13 C ATOM 203 OG1 THR A 15 -9.450 3.719 -0.200 1.00 0.17 O ATOM 204 CG2 THR A 15 -9.540 4.616 -2.441 1.00 0.17 C ATOM 0 H THR A 15 -7.413 1.744 -0.210 1.00 0.10 H new ATOM 0 HA THR A 15 -7.600 3.118 -2.773 1.00 0.10 H new ATOM 0 HB THR A 15 -8.129 5.138 -0.934 1.00 0.13 H new ATOM 0 HG1 THR A 15 -10.122 4.384 0.060 1.00 0.17 H new ATOM 0 HG21 THR A 15 -10.279 5.348 -2.115 1.00 0.17 H new ATOM 0 HG22 THR A 15 -8.933 5.044 -3.239 1.00 0.17 H new ATOM 0 HG23 THR A 15 -10.049 3.726 -2.810 1.00 0.17 H new ATOM 212 N VAL A 16 -5.583 4.592 -1.907 1.00 0.10 N ATOM 213 CA VAL A 16 -4.345 5.171 -1.402 1.00 0.11 C ATOM 214 C VAL A 16 -4.341 6.684 -1.579 1.00 0.11 C ATOM 215 O VAL A 16 -4.812 7.202 -2.588 1.00 0.12 O ATOM 216 CB VAL A 16 -3.083 4.551 -2.059 1.00 0.12 C ATOM 217 CG1 VAL A 16 -2.712 5.239 -3.355 1.00 0.12 C ATOM 218 CG2 VAL A 16 -1.907 4.578 -1.099 1.00 0.16 C ATOM 0 H VAL A 16 -5.895 4.953 -2.808 1.00 0.10 H new ATOM 0 HA VAL A 16 -4.304 4.935 -0.339 1.00 0.11 H new ATOM 0 HB VAL A 16 -3.328 3.516 -2.296 1.00 0.12 H new ATOM 0 HG11 VAL A 16 -1.823 4.769 -3.775 1.00 0.12 H new ATOM 0 HG12 VAL A 16 -3.537 5.152 -4.062 1.00 0.12 H new ATOM 0 HG13 VAL A 16 -2.508 6.292 -3.162 1.00 0.12 H new ATOM 0 HG21 VAL A 16 -1.034 4.138 -1.581 1.00 0.16 H new ATOM 0 HG22 VAL A 16 -1.688 5.609 -0.821 1.00 0.16 H new ATOM 0 HG23 VAL A 16 -2.154 4.006 -0.205 1.00 0.16 H new ATOM 228 N GLN A 17 -3.845 7.370 -0.565 1.00 0.12 N ATOM 229 CA GLN A 17 -3.714 8.814 -0.577 1.00 0.12 C ATOM 230 C GLN A 17 -2.255 9.203 -0.708 1.00 0.13 C ATOM 231 O GLN A 17 -1.512 9.151 0.264 1.00 0.13 O ATOM 232 CB GLN A 17 -4.274 9.406 0.716 1.00 0.14 C ATOM 233 CG GLN A 17 -5.515 10.242 0.507 1.00 0.21 C ATOM 234 CD GLN A 17 -5.977 10.934 1.775 1.00 0.29 C ATOM 235 OE1 GLN A 17 -5.170 11.283 2.639 1.00 0.50 O ATOM 236 NE2 GLN A 17 -7.277 11.130 1.904 1.00 0.51 N ATOM 0 H GLN A 17 -3.519 6.935 0.298 1.00 0.12 H new ATOM 0 HA GLN A 17 -4.274 9.204 -1.427 1.00 0.12 H new ATOM 0 HB2 GLN A 17 -4.503 8.596 1.408 1.00 0.14 H new ATOM 0 HB3 GLN A 17 -3.507 10.020 1.187 1.00 0.14 H new ATOM 0 HG2 GLN A 17 -5.318 10.991 -0.260 1.00 0.21 H new ATOM 0 HG3 GLN A 17 -6.317 9.606 0.132 1.00 0.21 H new ATOM 0 HE21 GLN A 17 -7.914 10.827 1.167 1.00 0.51 H new ATOM 0 HE22 GLN A 17 -7.644 11.584 2.740 1.00 0.51 H new ATOM 245 N SER A 18 -1.845 9.595 -1.899 1.00 0.16 N ATOM 246 CA SER A 18 -0.461 9.986 -2.118 1.00 0.21 C ATOM 247 C SER A 18 -0.144 11.232 -1.283 1.00 0.24 C ATOM 248 O SER A 18 -1.056 11.805 -0.697 1.00 0.25 O ATOM 249 CB SER A 18 -0.224 10.240 -3.605 1.00 0.28 C ATOM 250 OG SER A 18 -0.725 9.163 -4.381 1.00 1.25 O ATOM 0 H SER A 18 -2.442 9.652 -2.724 1.00 0.16 H new ATOM 0 HA SER A 18 0.205 9.183 -1.803 1.00 0.21 H new ATOM 0 HB2 SER A 18 -0.712 11.168 -3.903 1.00 0.28 H new ATOM 0 HB3 SER A 18 0.842 10.366 -3.793 1.00 0.28 H new ATOM 0 HG SER A 18 -0.009 8.514 -4.541 1.00 1.25 H new ATOM 256 N ILE A 19 1.113 11.663 -1.218 1.00 0.29 N ATOM 257 CA ILE A 19 1.479 12.749 -0.299 1.00 0.33 C ATOM 258 C ILE A 19 0.679 14.028 -0.555 1.00 0.40 C ATOM 259 O ILE A 19 0.415 14.796 0.369 1.00 0.59 O ATOM 260 CB ILE A 19 2.984 13.077 -0.321 1.00 0.37 C ATOM 261 CG1 ILE A 19 3.482 13.349 -1.739 1.00 0.44 C ATOM 262 CG2 ILE A 19 3.780 11.950 0.316 1.00 0.37 C ATOM 263 CD1 ILE A 19 4.950 13.705 -1.799 1.00 0.53 C ATOM 0 H ILE A 19 1.883 11.291 -1.774 1.00 0.29 H new ATOM 0 HA ILE A 19 1.228 12.369 0.691 1.00 0.33 H new ATOM 0 HB ILE A 19 3.133 13.987 0.259 1.00 0.37 H new ATOM 0 HG12 ILE A 19 3.304 12.467 -2.355 1.00 0.44 H new ATOM 0 HG13 ILE A 19 2.900 14.163 -2.171 1.00 0.44 H new ATOM 0 HG21 ILE A 19 4.842 12.196 0.293 1.00 0.37 H new ATOM 0 HG22 ILE A 19 3.460 11.818 1.350 1.00 0.37 H new ATOM 0 HG23 ILE A 19 3.610 11.026 -0.237 1.00 0.37 H new ATOM 0 HD11 ILE A 19 5.239 13.886 -2.834 1.00 0.53 H new ATOM 0 HD12 ILE A 19 5.131 14.604 -1.210 1.00 0.53 H new ATOM 0 HD13 ILE A 19 5.541 12.882 -1.396 1.00 0.53 H new ATOM 275 N ASN A 20 0.282 14.245 -1.803 1.00 0.40 N ATOM 276 CA ASN A 20 -0.571 15.384 -2.151 1.00 0.46 C ATOM 277 C ASN A 20 -1.931 15.269 -1.474 1.00 0.40 C ATOM 278 O ASN A 20 -2.592 16.269 -1.200 1.00 0.49 O ATOM 279 CB ASN A 20 -0.787 15.448 -3.662 1.00 0.56 C ATOM 280 CG ASN A 20 0.488 15.674 -4.441 1.00 0.95 C ATOM 281 OD1 ASN A 20 1.396 16.372 -3.993 1.00 1.96 O ATOM 282 ND2 ASN A 20 0.568 15.059 -5.608 1.00 0.83 N ATOM 0 H ASN A 20 0.534 13.651 -2.593 1.00 0.40 H new ATOM 0 HA ASN A 20 -0.067 16.288 -1.809 1.00 0.46 H new ATOM 0 HB2 ASN A 20 -1.248 14.518 -3.995 1.00 0.56 H new ATOM 0 HB3 ASN A 20 -1.489 16.251 -3.888 1.00 0.56 H new ATOM 0 HD21 ASN A 20 1.409 15.153 -6.178 1.00 0.83 H new ATOM 0 HD22 ASN A 20 -0.211 14.490 -5.939 1.00 0.83 H new ATOM 289 N GLY A 21 -2.326 14.038 -1.195 1.00 0.31 N ATOM 290 CA GLY A 21 -3.644 13.769 -0.659 1.00 0.29 C ATOM 291 C GLY A 21 -4.555 13.149 -1.698 1.00 0.27 C ATOM 292 O GLY A 21 -5.769 13.072 -1.509 1.00 0.32 O ATOM 0 H GLY A 21 -1.748 13.209 -1.332 1.00 0.31 H new ATOM 0 HA2 GLY A 21 -3.559 13.099 0.197 1.00 0.29 H new ATOM 0 HA3 GLY A 21 -4.085 14.697 -0.295 1.00 0.29 H new ATOM 296 N GLN A 22 -3.962 12.704 -2.799 1.00 0.26 N ATOM 297 CA GLN A 22 -4.717 12.103 -3.892 1.00 0.25 C ATOM 298 C GLN A 22 -5.119 10.677 -3.553 1.00 0.19 C ATOM 299 O GLN A 22 -4.259 9.817 -3.380 1.00 0.18 O ATOM 300 CB GLN A 22 -3.884 12.084 -5.170 1.00 0.32 C ATOM 301 CG GLN A 22 -3.384 13.446 -5.608 1.00 0.48 C ATOM 302 CD GLN A 22 -2.620 13.390 -6.917 1.00 1.39 C ATOM 303 OE1 GLN A 22 -1.978 12.264 -7.190 1.00 2.21 O flip ATOM 304 NE2 GLN A 22 -2.611 14.351 -7.685 1.00 2.08 N flip ATOM 0 H GLN A 22 -2.956 12.748 -2.959 1.00 0.26 H new ATOM 0 HA GLN A 22 -5.612 12.706 -4.043 1.00 0.25 H new ATOM 0 HB2 GLN A 22 -3.028 11.426 -5.022 1.00 0.32 H new ATOM 0 HB3 GLN A 22 -4.482 11.654 -5.973 1.00 0.32 H new ATOM 0 HG2 GLN A 22 -4.231 14.124 -5.714 1.00 0.48 H new ATOM 0 HG3 GLN A 22 -2.740 13.860 -4.832 1.00 0.48 H new ATOM 0 HE21 GLN A 22 -3.117 15.203 -7.442 1.00 2.08 H new ATOM 0 HE22 GLN A 22 -2.098 14.296 -8.565 1.00 2.08 H new ATOM 313 N GLU A 23 -6.418 10.433 -3.467 1.00 0.21 N ATOM 314 CA GLU A 23 -6.932 9.093 -3.226 1.00 0.16 C ATOM 315 C GLU A 23 -7.257 8.401 -4.545 1.00 0.19 C ATOM 316 O GLU A 23 -8.104 8.866 -5.312 1.00 0.28 O ATOM 317 CB GLU A 23 -8.177 9.145 -2.332 1.00 0.19 C ATOM 318 CG GLU A 23 -8.965 7.853 -2.283 1.00 0.58 C ATOM 319 CD GLU A 23 -10.308 8.020 -1.600 1.00 0.78 C ATOM 320 OE1 GLU A 23 -11.241 8.565 -2.228 1.00 1.00 O ATOM 321 OE2 GLU A 23 -10.445 7.598 -0.432 1.00 0.97 O ATOM 0 H GLU A 23 -7.138 11.149 -3.561 1.00 0.21 H new ATOM 0 HA GLU A 23 -6.161 8.518 -2.712 1.00 0.16 H new ATOM 0 HB2 GLU A 23 -7.872 9.409 -1.319 1.00 0.19 H new ATOM 0 HB3 GLU A 23 -8.831 9.942 -2.686 1.00 0.19 H new ATOM 0 HG2 GLU A 23 -9.120 7.486 -3.298 1.00 0.58 H new ATOM 0 HG3 GLU A 23 -8.384 7.096 -1.756 1.00 0.58 H new ATOM 328 N ARG A 24 -6.568 7.304 -4.818 1.00 0.21 N ATOM 329 CA ARG A 24 -6.858 6.500 -5.994 1.00 0.30 C ATOM 330 C ARG A 24 -7.239 5.100 -5.559 1.00 0.27 C ATOM 331 O ARG A 24 -7.020 4.720 -4.408 1.00 0.33 O ATOM 332 CB ARG A 24 -5.653 6.421 -6.932 1.00 0.43 C ATOM 333 CG ARG A 24 -4.563 5.486 -6.449 1.00 0.45 C ATOM 334 CD ARG A 24 -3.337 5.557 -7.342 1.00 0.51 C ATOM 335 NE ARG A 24 -2.356 4.550 -6.966 1.00 0.66 N ATOM 336 CZ ARG A 24 -1.230 4.809 -6.305 1.00 0.75 C ATOM 337 NH1 ARG A 24 -0.898 6.059 -6.026 1.00 1.55 N ATOM 338 NH2 ARG A 24 -0.427 3.817 -5.944 1.00 1.22 N ATOM 0 H ARG A 24 -5.805 6.950 -4.241 1.00 0.21 H new ATOM 0 HA ARG A 24 -7.680 6.972 -6.533 1.00 0.30 H new ATOM 0 HB2 ARG A 24 -5.991 6.093 -7.915 1.00 0.43 H new ATOM 0 HB3 ARG A 24 -5.234 7.420 -7.055 1.00 0.43 H new ATOM 0 HG2 ARG A 24 -4.286 5.745 -5.427 1.00 0.45 H new ATOM 0 HG3 ARG A 24 -4.941 4.464 -6.428 1.00 0.45 H new ATOM 0 HD2 ARG A 24 -3.631 5.412 -8.381 1.00 0.51 H new ATOM 0 HD3 ARG A 24 -2.890 6.549 -7.273 1.00 0.51 H new ATOM 0 HE ARG A 24 -2.544 3.582 -7.226 1.00 0.66 H new ATOM 0 HH11 ARG A 24 -1.505 6.825 -6.317 1.00 1.55 H new ATOM 0 HH12 ARG A 24 -0.035 6.257 -5.519 1.00 1.55 H new ATOM 0 HH21 ARG A 24 -0.672 2.854 -6.173 1.00 1.22 H new ATOM 0 HH22 ARG A 24 0.435 4.018 -5.438 1.00 1.22 H new ATOM 352 N VAL A 25 -7.783 4.334 -6.480 1.00 0.26 N ATOM 353 CA VAL A 25 -8.148 2.961 -6.185 1.00 0.25 C ATOM 354 C VAL A 25 -6.985 2.046 -6.518 1.00 0.23 C ATOM 355 O VAL A 25 -6.375 2.153 -7.586 1.00 0.32 O ATOM 356 CB VAL A 25 -9.420 2.500 -6.934 1.00 0.31 C ATOM 357 CG1 VAL A 25 -9.195 2.421 -8.440 1.00 0.35 C ATOM 358 CG2 VAL A 25 -9.902 1.163 -6.394 1.00 0.32 C ATOM 0 H VAL A 25 -7.982 4.634 -7.434 1.00 0.26 H new ATOM 0 HA VAL A 25 -8.378 2.908 -5.121 1.00 0.25 H new ATOM 0 HB VAL A 25 -10.192 3.249 -6.759 1.00 0.31 H new ATOM 0 HG11 VAL A 25 -10.113 2.093 -8.928 1.00 0.35 H new ATOM 0 HG12 VAL A 25 -8.914 3.404 -8.818 1.00 0.35 H new ATOM 0 HG13 VAL A 25 -8.397 1.709 -8.652 1.00 0.35 H new ATOM 0 HG21 VAL A 25 -10.798 0.855 -6.933 1.00 0.32 H new ATOM 0 HG22 VAL A 25 -9.122 0.414 -6.528 1.00 0.32 H new ATOM 0 HG23 VAL A 25 -10.132 1.261 -5.333 1.00 0.32 H new ATOM 368 N LEU A 26 -6.660 1.174 -5.593 1.00 0.16 N ATOM 369 CA LEU A 26 -5.541 0.280 -5.789 1.00 0.15 C ATOM 370 C LEU A 26 -5.996 -1.038 -6.356 1.00 0.15 C ATOM 371 O LEU A 26 -7.154 -1.432 -6.208 1.00 0.28 O ATOM 372 CB LEU A 26 -4.758 0.062 -4.502 1.00 0.15 C ATOM 373 CG LEU A 26 -3.938 1.259 -4.043 1.00 0.17 C ATOM 374 CD1 LEU A 26 -2.773 0.790 -3.202 1.00 0.23 C ATOM 375 CD2 LEU A 26 -3.445 2.054 -5.241 1.00 0.32 C ATOM 0 H LEU A 26 -7.149 1.064 -4.705 1.00 0.16 H new ATOM 0 HA LEU A 26 -4.873 0.756 -6.507 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.456 -0.207 -3.710 1.00 0.15 H new ATOM 0 HB3 LEU A 26 -4.089 -0.787 -4.640 1.00 0.15 H new ATOM 0 HG LEU A 26 -4.569 1.910 -3.438 1.00 0.17 H new ATOM 0 HD11 LEU A 26 -2.189 1.651 -2.876 1.00 0.23 H new ATOM 0 HD12 LEU A 26 -3.147 0.254 -2.330 1.00 0.23 H new ATOM 0 HD13 LEU A 26 -2.142 0.126 -3.793 1.00 0.23 H new ATOM 0 HD21 LEU A 26 -2.860 2.907 -4.896 1.00 0.32 H new ATOM 0 HD22 LEU A 26 -2.822 1.417 -5.869 1.00 0.32 H new ATOM 0 HD23 LEU A 26 -4.299 2.409 -5.818 1.00 0.32 H new ATOM 387 N LYS A 27 -5.073 -1.713 -7.007 1.00 0.30 N ATOM 388 CA LYS A 27 -5.388 -2.925 -7.742 1.00 0.27 C ATOM 389 C LYS A 27 -4.234 -3.882 -7.594 1.00 0.21 C ATOM 390 O LYS A 27 -3.231 -3.542 -6.976 1.00 0.26 O ATOM 391 CB LYS A 27 -5.603 -2.617 -9.228 1.00 0.42 C ATOM 392 CG LYS A 27 -6.026 -1.190 -9.503 1.00 0.61 C ATOM 393 CD LYS A 27 -6.133 -0.920 -10.980 1.00 0.83 C ATOM 394 CE LYS A 27 -6.568 0.507 -11.247 1.00 1.09 C ATOM 395 NZ LYS A 27 -5.564 1.493 -10.766 1.00 1.65 N ATOM 0 H LYS A 27 -4.090 -1.442 -7.044 1.00 0.30 H new ATOM 0 HA LYS A 27 -6.305 -3.361 -7.345 1.00 0.27 H new ATOM 0 HB2 LYS A 27 -4.679 -2.823 -9.769 1.00 0.42 H new ATOM 0 HB3 LYS A 27 -6.361 -3.293 -9.623 1.00 0.42 H new ATOM 0 HG2 LYS A 27 -6.987 -0.996 -9.026 1.00 0.61 H new ATOM 0 HG3 LYS A 27 -5.305 -0.504 -9.058 1.00 0.61 H new ATOM 0 HD2 LYS A 27 -5.170 -1.105 -11.457 1.00 0.83 H new ATOM 0 HD3 LYS A 27 -6.848 -1.611 -11.428 1.00 0.83 H new ATOM 0 HE2 LYS A 27 -6.727 0.644 -12.317 1.00 1.09 H new ATOM 0 HE3 LYS A 27 -7.523 0.693 -10.756 1.00 1.09 H new ATOM 0 HZ1 LYS A 27 -5.612 2.351 -11.351 1.00 1.65 H new ATOM 0 HZ2 LYS A 27 -5.765 1.738 -9.775 1.00 1.65 H new ATOM 0 HZ3 LYS A 27 -4.612 1.080 -10.834 1.00 1.65 H new ATOM 409 N LEU A 28 -4.348 -5.063 -8.158 1.00 0.19 N ATOM 410 CA LEU A 28 -3.219 -5.963 -8.131 1.00 0.16 C ATOM 411 C LEU A 28 -2.177 -5.466 -9.108 1.00 0.18 C ATOM 412 O LEU A 28 -2.516 -4.958 -10.181 1.00 0.21 O ATOM 413 CB LEU A 28 -3.571 -7.396 -8.495 1.00 0.15 C ATOM 414 CG LEU A 28 -2.724 -8.426 -7.752 1.00 0.16 C ATOM 415 CD1 LEU A 28 -3.477 -8.948 -6.542 1.00 0.23 C ATOM 416 CD2 LEU A 28 -2.293 -9.562 -8.662 1.00 0.15 C ATOM 0 H LEU A 28 -5.183 -5.415 -8.627 1.00 0.19 H new ATOM 0 HA LEU A 28 -2.851 -5.973 -7.105 1.00 0.16 H new ATOM 0 HB2 LEU A 28 -4.624 -7.573 -8.275 1.00 0.15 H new ATOM 0 HB3 LEU A 28 -3.442 -7.534 -9.568 1.00 0.15 H new ATOM 0 HG LEU A 28 -1.815 -7.931 -7.410 1.00 0.16 H new ATOM 0 HD11 LEU A 28 -2.863 -9.682 -6.020 1.00 0.23 H new ATOM 0 HD12 LEU A 28 -3.704 -8.121 -5.870 1.00 0.23 H new ATOM 0 HD13 LEU A 28 -4.406 -9.417 -6.866 1.00 0.23 H new ATOM 0 HD21 LEU A 28 -1.692 -10.274 -8.096 1.00 0.15 H new ATOM 0 HD22 LEU A 28 -3.175 -10.066 -9.058 1.00 0.15 H new ATOM 0 HD23 LEU A 28 -1.702 -9.163 -9.487 1.00 0.15 H new ATOM 428 N GLY A 29 -0.922 -5.596 -8.738 1.00 0.19 N ATOM 429 CA GLY A 29 0.134 -5.174 -9.618 1.00 0.21 C ATOM 430 C GLY A 29 0.313 -3.670 -9.616 1.00 0.19 C ATOM 431 O GLY A 29 1.109 -3.135 -10.388 1.00 0.24 O ATOM 0 H GLY A 29 -0.615 -5.985 -7.846 1.00 0.19 H new ATOM 0 HA2 GLY A 29 1.067 -5.650 -9.317 1.00 0.21 H new ATOM 0 HA3 GLY A 29 -0.083 -5.511 -10.632 1.00 0.21 H new ATOM 435 N ASP A 30 -0.426 -2.983 -8.750 1.00 0.19 N ATOM 436 CA ASP A 30 -0.315 -1.536 -8.650 1.00 0.16 C ATOM 437 C ASP A 30 0.893 -1.145 -7.812 1.00 0.13 C ATOM 438 O ASP A 30 1.233 -1.797 -6.824 1.00 0.16 O ATOM 439 CB ASP A 30 -1.612 -0.901 -8.117 1.00 0.21 C ATOM 440 CG ASP A 30 -1.421 0.107 -7.017 1.00 1.17 C ATOM 441 OD1 ASP A 30 -1.632 -0.270 -5.859 1.00 1.92 O ATOM 442 OD2 ASP A 30 -1.140 1.293 -7.319 1.00 1.48 O ATOM 0 H ASP A 30 -1.103 -3.403 -8.113 1.00 0.19 H new ATOM 0 HA ASP A 30 -0.164 -1.142 -9.655 1.00 0.16 H new ATOM 0 HB2 ASP A 30 -2.130 -0.418 -8.946 1.00 0.21 H new ATOM 0 HB3 ASP A 30 -2.264 -1.695 -7.753 1.00 0.21 H new ATOM 447 N PRO A 31 1.589 -0.113 -8.270 1.00 0.12 N ATOM 448 CA PRO A 31 2.783 0.408 -7.620 1.00 0.12 C ATOM 449 C PRO A 31 2.482 1.251 -6.392 1.00 0.13 C ATOM 450 O PRO A 31 1.673 2.173 -6.436 1.00 0.22 O ATOM 451 CB PRO A 31 3.413 1.282 -8.697 1.00 0.19 C ATOM 452 CG PRO A 31 2.272 1.715 -9.557 1.00 0.19 C ATOM 453 CD PRO A 31 1.254 0.618 -9.495 1.00 0.18 C ATOM 0 HA PRO A 31 3.418 -0.401 -7.258 1.00 0.12 H new ATOM 0 HB2 PRO A 31 3.926 2.139 -8.260 1.00 0.19 H new ATOM 0 HB3 PRO A 31 4.153 0.727 -9.273 1.00 0.19 H new ATOM 0 HG2 PRO A 31 1.852 2.655 -9.200 1.00 0.19 H new ATOM 0 HG3 PRO A 31 2.601 1.882 -10.583 1.00 0.19 H new ATOM 0 HD2 PRO A 31 0.240 1.017 -9.456 1.00 0.18 H new ATOM 0 HD3 PRO A 31 1.310 -0.027 -10.372 1.00 0.18 H new ATOM 461 N ILE A 32 3.168 0.941 -5.315 1.00 0.10 N ATOM 462 CA ILE A 32 3.092 1.726 -4.103 1.00 0.11 C ATOM 463 C ILE A 32 4.262 2.684 -4.062 1.00 0.11 C ATOM 464 O ILE A 32 5.387 2.308 -4.376 1.00 0.12 O ATOM 465 CB ILE A 32 3.119 0.834 -2.847 1.00 0.11 C ATOM 466 CG1 ILE A 32 1.833 0.023 -2.746 1.00 0.11 C ATOM 467 CG2 ILE A 32 3.329 1.664 -1.593 1.00 0.13 C ATOM 468 CD1 ILE A 32 0.596 0.865 -2.521 1.00 0.13 C ATOM 0 H ILE A 32 3.794 0.138 -5.254 1.00 0.10 H new ATOM 0 HA ILE A 32 2.149 2.272 -4.108 1.00 0.11 H new ATOM 0 HB ILE A 32 3.959 0.145 -2.936 1.00 0.11 H new ATOM 0 HG12 ILE A 32 1.706 -0.555 -3.661 1.00 0.11 H new ATOM 0 HG13 ILE A 32 1.928 -0.692 -1.928 1.00 0.11 H new ATOM 0 HG21 ILE A 32 3.344 1.009 -0.722 1.00 0.13 H new ATOM 0 HG22 ILE A 32 4.278 2.196 -1.663 1.00 0.13 H new ATOM 0 HG23 ILE A 32 2.516 2.383 -1.492 1.00 0.13 H new ATOM 0 HD11 ILE A 32 -0.279 0.218 -2.460 1.00 0.13 H new ATOM 0 HD12 ILE A 32 0.700 1.423 -1.591 1.00 0.13 H new ATOM 0 HD13 ILE A 32 0.474 1.562 -3.350 1.00 0.13 H new ATOM 480 N PHE A 33 3.991 3.913 -3.695 1.00 0.12 N ATOM 481 CA PHE A 33 5.017 4.935 -3.646 1.00 0.13 C ATOM 482 C PHE A 33 5.227 5.398 -2.209 1.00 0.12 C ATOM 483 O PHE A 33 4.316 5.330 -1.381 1.00 0.14 O ATOM 484 CB PHE A 33 4.635 6.110 -4.554 1.00 0.15 C ATOM 485 CG PHE A 33 4.524 5.737 -6.011 1.00 0.17 C ATOM 486 CD1 PHE A 33 5.505 6.107 -6.918 1.00 0.19 C ATOM 487 CD2 PHE A 33 3.437 5.019 -6.470 1.00 0.25 C ATOM 488 CE1 PHE A 33 5.399 5.762 -8.252 1.00 0.22 C ATOM 489 CE2 PHE A 33 3.325 4.671 -7.803 1.00 0.29 C ATOM 490 CZ PHE A 33 4.333 5.060 -8.701 1.00 0.25 C ATOM 0 H PHE A 33 3.062 4.235 -3.423 1.00 0.12 H new ATOM 0 HA PHE A 33 5.956 4.517 -4.009 1.00 0.13 H new ATOM 0 HB2 PHE A 33 3.683 6.522 -4.220 1.00 0.15 H new ATOM 0 HB3 PHE A 33 5.379 6.899 -4.445 1.00 0.15 H new ATOM 0 HD1 PHE A 33 6.361 6.671 -6.578 1.00 0.19 H new ATOM 0 HD2 PHE A 33 2.663 4.725 -5.777 1.00 0.25 H new ATOM 0 HE1 PHE A 33 6.175 6.056 -8.943 1.00 0.22 H new ATOM 0 HE2 PHE A 33 2.472 4.106 -8.150 1.00 0.29 H new ATOM 0 HZ PHE A 33 4.257 4.800 -9.746 1.00 0.25 H new ATOM 500 N PHE A 34 6.442 5.841 -1.915 1.00 0.11 N ATOM 501 CA PHE A 34 6.808 6.232 -0.559 1.00 0.11 C ATOM 502 C PHE A 34 6.053 7.486 -0.143 1.00 0.11 C ATOM 503 O PHE A 34 6.193 8.540 -0.766 1.00 0.18 O ATOM 504 CB PHE A 34 8.315 6.486 -0.471 1.00 0.11 C ATOM 505 CG PHE A 34 8.930 6.080 0.842 1.00 0.12 C ATOM 506 CD1 PHE A 34 8.786 6.883 1.964 1.00 0.15 C ATOM 507 CD2 PHE A 34 9.646 4.902 0.957 1.00 0.14 C ATOM 508 CE1 PHE A 34 9.339 6.519 3.171 1.00 0.17 C ATOM 509 CE2 PHE A 34 10.204 4.532 2.166 1.00 0.16 C ATOM 510 CZ PHE A 34 10.082 5.324 3.255 1.00 0.16 C ATOM 0 H PHE A 34 7.193 5.939 -2.598 1.00 0.11 H new ATOM 0 HA PHE A 34 6.541 5.419 0.116 1.00 0.11 H new ATOM 0 HB2 PHE A 34 8.812 5.944 -1.276 1.00 0.11 H new ATOM 0 HB3 PHE A 34 8.504 7.547 -0.636 1.00 0.11 H new ATOM 0 HD1 PHE A 34 8.232 7.807 1.890 1.00 0.15 H new ATOM 0 HD2 PHE A 34 9.770 4.265 0.094 1.00 0.14 H new ATOM 0 HE1 PHE A 34 9.205 7.142 4.043 1.00 0.17 H new ATOM 0 HE2 PHE A 34 10.744 3.600 2.242 1.00 0.16 H new ATOM 0 HZ PHE A 34 10.552 5.042 4.186 1.00 0.16 H new ATOM 520 N GLY A 35 5.254 7.366 0.903 1.00 0.10 N ATOM 521 CA GLY A 35 4.530 8.509 1.410 1.00 0.12 C ATOM 522 C GLY A 35 3.039 8.431 1.157 1.00 0.10 C ATOM 523 O GLY A 35 2.302 9.347 1.523 1.00 0.17 O ATOM 0 H GLY A 35 5.094 6.496 1.411 1.00 0.10 H new ATOM 0 HA2 GLY A 35 4.706 8.596 2.482 1.00 0.12 H new ATOM 0 HA3 GLY A 35 4.924 9.414 0.948 1.00 0.12 H new ATOM 527 N GLU A 36 2.569 7.353 0.541 1.00 0.12 N ATOM 528 CA GLU A 36 1.146 7.247 0.253 1.00 0.11 C ATOM 529 C GLU A 36 0.409 6.610 1.420 1.00 0.11 C ATOM 530 O GLU A 36 0.944 5.760 2.123 1.00 0.16 O ATOM 531 CB GLU A 36 0.875 6.481 -1.045 1.00 0.14 C ATOM 532 CG GLU A 36 1.689 6.986 -2.208 1.00 0.17 C ATOM 533 CD GLU A 36 1.329 6.328 -3.520 1.00 0.28 C ATOM 534 OE1 GLU A 36 1.480 5.096 -3.642 1.00 0.28 O ATOM 535 OE2 GLU A 36 0.911 7.054 -4.446 1.00 0.52 O ATOM 0 H GLU A 36 3.135 6.560 0.239 1.00 0.12 H new ATOM 0 HA GLU A 36 0.768 8.260 0.112 1.00 0.11 H new ATOM 0 HB2 GLU A 36 1.092 5.424 -0.889 1.00 0.14 H new ATOM 0 HB3 GLU A 36 -0.184 6.556 -1.290 1.00 0.14 H new ATOM 0 HG2 GLU A 36 1.550 8.063 -2.299 1.00 0.17 H new ATOM 0 HG3 GLU A 36 2.746 6.818 -2.003 1.00 0.17 H new ATOM 542 N THR A 37 -0.812 7.053 1.621 1.00 0.11 N ATOM 543 CA THR A 37 -1.622 6.639 2.749 1.00 0.12 C ATOM 544 C THR A 37 -2.688 5.645 2.311 1.00 0.11 C ATOM 545 O THR A 37 -3.666 6.018 1.676 1.00 0.12 O ATOM 546 CB THR A 37 -2.301 7.867 3.376 1.00 0.13 C ATOM 547 OG1 THR A 37 -1.334 8.913 3.550 1.00 0.16 O ATOM 548 CG2 THR A 37 -2.914 7.518 4.716 1.00 0.14 C ATOM 0 H THR A 37 -1.276 7.717 1.001 1.00 0.11 H new ATOM 0 HA THR A 37 -0.973 6.159 3.481 1.00 0.12 H new ATOM 0 HB THR A 37 -3.094 8.203 2.708 1.00 0.13 H new ATOM 0 HG1 THR A 37 -1.768 9.696 3.948 1.00 0.16 H new ATOM 0 HG21 THR A 37 -3.389 8.403 5.140 1.00 0.14 H new ATOM 0 HG22 THR A 37 -3.660 6.735 4.582 1.00 0.14 H new ATOM 0 HG23 THR A 37 -2.135 7.165 5.392 1.00 0.14 H new ATOM 556 N VAL A 38 -2.507 4.389 2.659 1.00 0.12 N ATOM 557 CA VAL A 38 -3.408 3.352 2.190 1.00 0.12 C ATOM 558 C VAL A 38 -4.656 3.286 3.056 1.00 0.13 C ATOM 559 O VAL A 38 -4.580 3.109 4.272 1.00 0.16 O ATOM 560 CB VAL A 38 -2.741 1.966 2.158 1.00 0.15 C ATOM 561 CG1 VAL A 38 -3.559 1.008 1.305 1.00 0.15 C ATOM 562 CG2 VAL A 38 -1.316 2.061 1.641 1.00 0.16 C ATOM 0 H VAL A 38 -1.751 4.060 3.260 1.00 0.12 H new ATOM 0 HA VAL A 38 -3.681 3.621 1.170 1.00 0.12 H new ATOM 0 HB VAL A 38 -2.703 1.580 3.177 1.00 0.15 H new ATOM 0 HG11 VAL A 38 -3.076 0.031 1.291 1.00 0.15 H new ATOM 0 HG12 VAL A 38 -4.560 0.912 1.724 1.00 0.15 H new ATOM 0 HG13 VAL A 38 -3.627 1.394 0.288 1.00 0.15 H new ATOM 0 HG21 VAL A 38 -0.867 1.068 1.628 1.00 0.16 H new ATOM 0 HG22 VAL A 38 -1.322 2.470 0.631 1.00 0.16 H new ATOM 0 HG23 VAL A 38 -0.735 2.714 2.293 1.00 0.16 H new ATOM 572 N LEU A 39 -5.794 3.446 2.411 1.00 0.15 N ATOM 573 CA LEU A 39 -7.081 3.381 3.070 1.00 0.15 C ATOM 574 C LEU A 39 -7.763 2.068 2.720 1.00 0.17 C ATOM 575 O LEU A 39 -8.172 1.859 1.579 1.00 0.27 O ATOM 576 CB LEU A 39 -7.961 4.552 2.629 1.00 0.16 C ATOM 577 CG LEU A 39 -7.351 5.939 2.826 1.00 0.16 C ATOM 578 CD1 LEU A 39 -6.935 6.532 1.488 1.00 0.20 C ATOM 579 CD2 LEU A 39 -8.332 6.853 3.541 1.00 0.27 C ATOM 0 H LEU A 39 -5.851 3.626 1.409 1.00 0.15 H new ATOM 0 HA LEU A 39 -6.932 3.440 4.148 1.00 0.15 H new ATOM 0 HB2 LEU A 39 -8.202 4.426 1.574 1.00 0.16 H new ATOM 0 HB3 LEU A 39 -8.901 4.505 3.179 1.00 0.16 H new ATOM 0 HG LEU A 39 -6.460 5.843 3.447 1.00 0.16 H new ATOM 0 HD11 LEU A 39 -6.503 7.520 1.647 1.00 0.20 H new ATOM 0 HD12 LEU A 39 -6.196 5.884 1.017 1.00 0.20 H new ATOM 0 HD13 LEU A 39 -7.808 6.618 0.841 1.00 0.20 H new ATOM 0 HD21 LEU A 39 -7.882 7.837 3.674 1.00 0.27 H new ATOM 0 HD22 LEU A 39 -9.241 6.947 2.947 1.00 0.27 H new ATOM 0 HD23 LEU A 39 -8.577 6.432 4.516 1.00 0.27 H new ATOM 591 N THR A 40 -7.858 1.174 3.685 1.00 0.14 N ATOM 592 CA THR A 40 -8.509 -0.103 3.464 1.00 0.16 C ATOM 593 C THR A 40 -9.849 -0.131 4.175 1.00 0.18 C ATOM 594 O THR A 40 -10.022 0.507 5.216 1.00 0.22 O ATOM 595 CB THR A 40 -7.643 -1.277 3.958 1.00 0.20 C ATOM 596 OG1 THR A 40 -7.342 -1.120 5.345 1.00 0.23 O ATOM 597 CG2 THR A 40 -6.345 -1.368 3.181 1.00 0.22 C ATOM 0 H THR A 40 -7.493 1.308 4.628 1.00 0.14 H new ATOM 0 HA THR A 40 -8.655 -0.217 2.390 1.00 0.16 H new ATOM 0 HB THR A 40 -8.213 -2.193 3.802 1.00 0.20 H new ATOM 0 HG1 THR A 40 -6.560 -1.665 5.574 1.00 0.23 H new ATOM 0 HG21 THR A 40 -5.756 -2.206 3.553 1.00 0.22 H new ATOM 0 HG22 THR A 40 -6.564 -1.519 2.124 1.00 0.22 H new ATOM 0 HG23 THR A 40 -5.780 -0.444 3.306 1.00 0.22 H new ATOM 605 N GLY A 41 -10.799 -0.850 3.608 1.00 0.22 N ATOM 606 CA GLY A 41 -12.092 -0.988 4.232 1.00 0.27 C ATOM 607 C GLY A 41 -12.616 -2.399 4.139 1.00 0.43 C ATOM 608 O GLY A 41 -12.471 -3.050 3.102 1.00 0.90 O ATOM 0 H GLY A 41 -10.697 -1.343 2.721 1.00 0.22 H new ATOM 0 HA2 GLY A 41 -12.022 -0.695 5.280 1.00 0.27 H new ATOM 0 HA3 GLY A 41 -12.798 -0.307 3.757 1.00 0.27 H new ATOM 637 N SER A 45 -7.372 -6.615 2.394 1.00 0.22 N ATOM 638 CA SER A 45 -6.162 -7.389 2.626 1.00 0.25 C ATOM 639 C SER A 45 -5.228 -7.232 1.449 1.00 0.27 C ATOM 640 O SER A 45 -5.487 -7.736 0.366 1.00 0.49 O ATOM 641 CB SER A 45 -6.506 -8.860 2.799 1.00 0.30 C ATOM 642 OG SER A 45 -7.661 -9.026 3.610 1.00 0.85 O ATOM 0 HA SER A 45 -5.679 -7.025 3.533 1.00 0.25 H new ATOM 0 HB2 SER A 45 -6.676 -9.314 1.823 1.00 0.30 H new ATOM 0 HB3 SER A 45 -5.663 -9.383 3.251 1.00 0.30 H new ATOM 0 HG SER A 45 -8.182 -8.196 3.611 1.00 0.85 H new ATOM 648 N VAL A 46 -4.145 -6.533 1.665 1.00 0.15 N ATOM 649 CA VAL A 46 -3.284 -6.135 0.571 1.00 0.13 C ATOM 650 C VAL A 46 -1.832 -6.462 0.866 1.00 0.14 C ATOM 651 O VAL A 46 -1.256 -5.973 1.833 1.00 0.25 O ATOM 652 CB VAL A 46 -3.411 -4.630 0.301 1.00 0.16 C ATOM 653 CG1 VAL A 46 -2.838 -4.269 -1.058 1.00 0.21 C ATOM 654 CG2 VAL A 46 -4.858 -4.183 0.426 1.00 0.21 C ATOM 0 H VAL A 46 -3.834 -6.225 2.586 1.00 0.15 H new ATOM 0 HA VAL A 46 -3.602 -6.693 -0.310 1.00 0.13 H new ATOM 0 HB VAL A 46 -2.829 -4.099 1.054 1.00 0.16 H new ATOM 0 HG11 VAL A 46 -2.941 -3.197 -1.223 1.00 0.21 H new ATOM 0 HG12 VAL A 46 -1.783 -4.542 -1.092 1.00 0.21 H new ATOM 0 HG13 VAL A 46 -3.378 -4.809 -1.836 1.00 0.21 H new ATOM 0 HG21 VAL A 46 -4.926 -3.113 0.231 1.00 0.21 H new ATOM 0 HG22 VAL A 46 -5.469 -4.723 -0.297 1.00 0.21 H new ATOM 0 HG23 VAL A 46 -5.218 -4.392 1.434 1.00 0.21 H new ATOM 664 N THR A 47 -1.258 -7.293 0.025 1.00 0.14 N ATOM 665 CA THR A 47 0.136 -7.650 0.127 1.00 0.14 C ATOM 666 C THR A 47 0.965 -6.761 -0.785 1.00 0.12 C ATOM 667 O THR A 47 0.961 -6.917 -2.009 1.00 0.12 O ATOM 668 CB THR A 47 0.370 -9.120 -0.247 1.00 0.16 C ATOM 669 OG1 THR A 47 -0.414 -9.969 0.601 1.00 0.19 O ATOM 670 CG2 THR A 47 1.837 -9.487 -0.125 1.00 0.17 C ATOM 0 H THR A 47 -1.747 -7.740 -0.750 1.00 0.14 H new ATOM 0 HA THR A 47 0.440 -7.508 1.164 1.00 0.14 H new ATOM 0 HB THR A 47 0.067 -9.260 -1.285 1.00 0.16 H new ATOM 0 HG1 THR A 47 -0.262 -10.906 0.357 1.00 0.19 H new ATOM 0 HG21 THR A 47 1.974 -10.534 -0.396 1.00 0.17 H new ATOM 0 HG22 THR A 47 2.426 -8.859 -0.794 1.00 0.17 H new ATOM 0 HG23 THR A 47 2.167 -9.332 0.902 1.00 0.17 H new ATOM 678 N ILE A 48 1.645 -5.815 -0.179 1.00 0.10 N ATOM 679 CA ILE A 48 2.520 -4.921 -0.893 1.00 0.10 C ATOM 680 C ILE A 48 3.939 -5.451 -0.848 1.00 0.10 C ATOM 681 O ILE A 48 4.640 -5.309 0.153 1.00 0.13 O ATOM 682 CB ILE A 48 2.464 -3.510 -0.296 1.00 0.11 C ATOM 683 CG1 ILE A 48 1.040 -2.972 -0.425 1.00 0.12 C ATOM 684 CG2 ILE A 48 3.461 -2.587 -0.987 1.00 0.13 C ATOM 685 CD1 ILE A 48 0.731 -1.827 0.509 1.00 0.15 C ATOM 0 H ILE A 48 1.605 -5.645 0.826 1.00 0.10 H new ATOM 0 HA ILE A 48 2.189 -4.864 -1.930 1.00 0.10 H new ATOM 0 HB ILE A 48 2.739 -3.552 0.758 1.00 0.11 H new ATOM 0 HG12 ILE A 48 0.878 -2.644 -1.452 1.00 0.12 H new ATOM 0 HG13 ILE A 48 0.337 -3.783 -0.234 1.00 0.12 H new ATOM 0 HG21 ILE A 48 3.402 -1.592 -0.546 1.00 0.13 H new ATOM 0 HG22 ILE A 48 4.469 -2.981 -0.861 1.00 0.13 H new ATOM 0 HG23 ILE A 48 3.225 -2.527 -2.050 1.00 0.13 H new ATOM 0 HD11 ILE A 48 -0.298 -1.501 0.357 1.00 0.15 H new ATOM 0 HD12 ILE A 48 0.859 -2.154 1.541 1.00 0.15 H new ATOM 0 HD13 ILE A 48 1.408 -0.998 0.305 1.00 0.15 H new ATOM 697 N ALA A 49 4.336 -6.091 -1.924 1.00 0.09 N ATOM 698 CA ALA A 49 5.673 -6.621 -2.035 1.00 0.10 C ATOM 699 C ALA A 49 6.625 -5.510 -2.439 1.00 0.09 C ATOM 700 O ALA A 49 6.566 -5.003 -3.562 1.00 0.11 O ATOM 701 CB ALA A 49 5.710 -7.761 -3.035 1.00 0.14 C ATOM 0 H ALA A 49 3.746 -6.257 -2.739 1.00 0.09 H new ATOM 0 HA ALA A 49 5.986 -7.017 -1.069 1.00 0.10 H new ATOM 0 HB1 ALA A 49 6.726 -8.149 -3.107 1.00 0.14 H new ATOM 0 HB2 ALA A 49 5.040 -8.555 -2.706 1.00 0.14 H new ATOM 0 HB3 ALA A 49 5.390 -7.398 -4.012 1.00 0.14 H new ATOM 707 N PHE A 50 7.480 -5.116 -1.516 1.00 0.09 N ATOM 708 CA PHE A 50 8.387 -4.008 -1.741 1.00 0.10 C ATOM 709 C PHE A 50 9.498 -4.397 -2.692 1.00 0.12 C ATOM 710 O PHE A 50 9.899 -5.560 -2.777 1.00 0.16 O ATOM 711 CB PHE A 50 8.967 -3.508 -0.421 1.00 0.11 C ATOM 712 CG PHE A 50 7.931 -2.905 0.474 1.00 0.13 C ATOM 713 CD1 PHE A 50 7.646 -3.471 1.704 1.00 0.27 C ATOM 714 CD2 PHE A 50 7.229 -1.780 0.075 1.00 0.22 C ATOM 715 CE1 PHE A 50 6.679 -2.925 2.516 1.00 0.32 C ATOM 716 CE2 PHE A 50 6.263 -1.228 0.888 1.00 0.28 C ATOM 717 CZ PHE A 50 5.986 -1.804 2.108 1.00 0.28 C ATOM 0 H PHE A 50 7.566 -5.550 -0.597 1.00 0.09 H new ATOM 0 HA PHE A 50 7.817 -3.199 -2.198 1.00 0.10 H new ATOM 0 HB2 PHE A 50 9.450 -4.337 0.096 1.00 0.11 H new ATOM 0 HB3 PHE A 50 9.740 -2.767 -0.626 1.00 0.11 H new ATOM 0 HD1 PHE A 50 8.187 -4.348 2.029 1.00 0.27 H new ATOM 0 HD2 PHE A 50 7.441 -1.330 -0.884 1.00 0.22 H new ATOM 0 HE1 PHE A 50 6.462 -3.374 3.474 1.00 0.32 H new ATOM 0 HE2 PHE A 50 5.725 -0.347 0.570 1.00 0.28 H new ATOM 0 HZ PHE A 50 5.226 -1.378 2.746 1.00 0.28 H new ATOM 727 N VAL A 51 9.994 -3.397 -3.393 1.00 0.11 N ATOM 728 CA VAL A 51 10.974 -3.581 -4.444 1.00 0.14 C ATOM 729 C VAL A 51 12.344 -3.937 -3.851 1.00 0.16 C ATOM 730 O VAL A 51 13.296 -4.250 -4.567 1.00 0.25 O ATOM 731 CB VAL A 51 11.051 -2.297 -5.295 1.00 0.15 C ATOM 732 CG1 VAL A 51 11.814 -1.195 -4.579 1.00 0.16 C ATOM 733 CG2 VAL A 51 11.634 -2.581 -6.660 1.00 0.19 C ATOM 0 H VAL A 51 9.725 -2.424 -3.247 1.00 0.11 H new ATOM 0 HA VAL A 51 10.671 -4.411 -5.083 1.00 0.14 H new ATOM 0 HB VAL A 51 10.032 -1.938 -5.441 1.00 0.15 H new ATOM 0 HG11 VAL A 51 11.847 -0.307 -5.210 1.00 0.16 H new ATOM 0 HG12 VAL A 51 11.313 -0.956 -3.641 1.00 0.16 H new ATOM 0 HG13 VAL A 51 12.830 -1.531 -4.372 1.00 0.16 H new ATOM 0 HG21 VAL A 51 11.676 -1.657 -7.237 1.00 0.19 H new ATOM 0 HG22 VAL A 51 12.640 -2.985 -6.549 1.00 0.19 H new ATOM 0 HG23 VAL A 51 11.007 -3.306 -7.180 1.00 0.19 H new ATOM 743 N ASP A 52 12.413 -3.890 -2.528 1.00 0.17 N ATOM 744 CA ASP A 52 13.604 -4.270 -1.775 1.00 0.21 C ATOM 745 C ASP A 52 13.707 -5.785 -1.647 1.00 0.24 C ATOM 746 O ASP A 52 14.787 -6.339 -1.434 1.00 0.33 O ATOM 747 CB ASP A 52 13.514 -3.647 -0.381 1.00 0.28 C ATOM 748 CG ASP A 52 14.560 -4.141 0.589 1.00 0.56 C ATOM 749 OD1 ASP A 52 14.217 -4.971 1.457 1.00 0.75 O ATOM 750 OD2 ASP A 52 15.716 -3.684 0.515 1.00 0.72 O ATOM 0 H ASP A 52 11.638 -3.584 -1.940 1.00 0.17 H new ATOM 0 HA ASP A 52 14.489 -3.912 -2.301 1.00 0.21 H new ATOM 0 HB2 ASP A 52 13.603 -2.565 -0.473 1.00 0.28 H new ATOM 0 HB3 ASP A 52 12.526 -3.851 0.032 1.00 0.28 H new ATOM 755 N GLY A 53 12.576 -6.455 -1.807 1.00 0.21 N ATOM 756 CA GLY A 53 12.520 -7.881 -1.573 1.00 0.26 C ATOM 757 C GLY A 53 11.739 -8.196 -0.319 1.00 0.24 C ATOM 758 O GLY A 53 11.395 -9.348 -0.051 1.00 0.27 O ATOM 0 H GLY A 53 11.693 -6.034 -2.096 1.00 0.21 H new ATOM 0 HA2 GLY A 53 12.057 -8.375 -2.427 1.00 0.26 H new ATOM 0 HA3 GLY A 53 13.531 -8.278 -1.485 1.00 0.26 H new ATOM 762 N THR A 54 11.469 -7.157 0.454 1.00 0.22 N ATOM 763 CA THR A 54 10.647 -7.262 1.645 1.00 0.22 C ATOM 764 C THR A 54 9.170 -7.187 1.267 1.00 0.19 C ATOM 765 O THR A 54 8.823 -6.632 0.229 1.00 0.25 O ATOM 766 CB THR A 54 11.001 -6.134 2.633 1.00 0.26 C ATOM 767 OG1 THR A 54 11.319 -4.937 1.907 1.00 0.29 O ATOM 768 CG2 THR A 54 12.182 -6.522 3.507 1.00 0.36 C ATOM 0 H THR A 54 11.815 -6.215 0.271 1.00 0.22 H new ATOM 0 HA THR A 54 10.840 -8.221 2.125 1.00 0.22 H new ATOM 0 HB THR A 54 10.137 -5.961 3.275 1.00 0.26 H new ATOM 0 HG1 THR A 54 12.292 -4.849 1.832 1.00 0.29 H new ATOM 0 HG21 THR A 54 12.409 -5.707 4.194 1.00 0.36 H new ATOM 0 HG22 THR A 54 11.935 -7.418 4.076 1.00 0.36 H new ATOM 0 HG23 THR A 54 13.050 -6.719 2.879 1.00 0.36 H new ATOM 776 N ASP A 55 8.299 -7.758 2.087 1.00 0.21 N ATOM 777 CA ASP A 55 6.872 -7.751 1.783 1.00 0.19 C ATOM 778 C ASP A 55 6.082 -7.196 2.956 1.00 0.25 C ATOM 779 O ASP A 55 6.549 -7.217 4.097 1.00 0.44 O ATOM 780 CB ASP A 55 6.358 -9.159 1.452 1.00 0.24 C ATOM 781 CG ASP A 55 7.190 -9.879 0.409 1.00 0.80 C ATOM 782 OD1 ASP A 55 6.824 -9.847 -0.787 1.00 1.51 O ATOM 783 OD2 ASP A 55 8.209 -10.492 0.781 1.00 0.80 O ATOM 0 H ASP A 55 8.549 -8.227 2.958 1.00 0.21 H new ATOM 0 HA ASP A 55 6.731 -7.115 0.909 1.00 0.19 H new ATOM 0 HB2 ASP A 55 6.340 -9.754 2.365 1.00 0.24 H new ATOM 0 HB3 ASP A 55 5.329 -9.087 1.098 1.00 0.24 H new ATOM 788 N VAL A 56 4.894 -6.697 2.667 1.00 0.16 N ATOM 789 CA VAL A 56 4.008 -6.165 3.687 1.00 0.21 C ATOM 790 C VAL A 56 2.580 -6.585 3.392 1.00 0.22 C ATOM 791 O VAL A 56 2.224 -6.817 2.239 1.00 0.30 O ATOM 792 CB VAL A 56 4.124 -4.618 3.769 1.00 0.27 C ATOM 793 CG1 VAL A 56 2.789 -3.912 3.557 1.00 1.39 C ATOM 794 CG2 VAL A 56 4.745 -4.201 5.093 1.00 1.29 C ATOM 0 H VAL A 56 4.516 -6.649 1.721 1.00 0.16 H new ATOM 0 HA VAL A 56 4.302 -6.570 4.655 1.00 0.21 H new ATOM 0 HB VAL A 56 4.776 -4.307 2.952 1.00 0.27 H new ATOM 0 HG11 VAL A 56 2.933 -2.834 3.625 1.00 1.39 H new ATOM 0 HG12 VAL A 56 2.397 -4.164 2.572 1.00 1.39 H new ATOM 0 HG13 VAL A 56 2.082 -4.233 4.322 1.00 1.39 H new ATOM 0 HG21 VAL A 56 4.819 -3.114 5.134 1.00 1.29 H new ATOM 0 HG22 VAL A 56 4.121 -4.553 5.914 1.00 1.29 H new ATOM 0 HG23 VAL A 56 5.741 -4.636 5.181 1.00 1.29 H new ATOM 804 N VAL A 57 1.769 -6.700 4.424 1.00 0.17 N ATOM 805 CA VAL A 57 0.383 -7.083 4.248 1.00 0.20 C ATOM 806 C VAL A 57 -0.534 -6.227 5.113 1.00 0.21 C ATOM 807 O VAL A 57 -0.263 -5.987 6.291 1.00 0.30 O ATOM 808 CB VAL A 57 0.163 -8.584 4.547 1.00 0.28 C ATOM 809 CG1 VAL A 57 0.470 -8.913 6.000 1.00 0.81 C ATOM 810 CG2 VAL A 57 -1.254 -9.006 4.175 1.00 0.78 C ATOM 0 H VAL A 57 2.045 -6.534 5.392 1.00 0.17 H new ATOM 0 HA VAL A 57 0.131 -6.912 3.202 1.00 0.20 H new ATOM 0 HB VAL A 57 0.860 -9.152 3.931 1.00 0.28 H new ATOM 0 HG11 VAL A 57 0.305 -9.976 6.175 1.00 0.81 H new ATOM 0 HG12 VAL A 57 1.509 -8.667 6.217 1.00 0.81 H new ATOM 0 HG13 VAL A 57 -0.184 -8.332 6.651 1.00 0.81 H new ATOM 0 HG21 VAL A 57 -1.387 -10.066 4.393 1.00 0.78 H new ATOM 0 HG22 VAL A 57 -1.971 -8.423 4.753 1.00 0.78 H new ATOM 0 HG23 VAL A 57 -1.418 -8.831 3.112 1.00 0.78 H new ATOM 820 N ILE A 58 -1.602 -5.739 4.507 1.00 0.18 N ATOM 821 CA ILE A 58 -2.584 -4.937 5.208 1.00 0.22 C ATOM 822 C ILE A 58 -3.786 -5.803 5.564 1.00 0.29 C ATOM 823 O ILE A 58 -4.215 -6.632 4.765 1.00 0.32 O ATOM 824 CB ILE A 58 -3.042 -3.750 4.346 1.00 0.22 C ATOM 825 CG1 ILE A 58 -1.828 -3.068 3.704 1.00 0.20 C ATOM 826 CG2 ILE A 58 -3.828 -2.760 5.196 1.00 0.29 C ATOM 827 CD1 ILE A 58 -2.183 -1.899 2.822 1.00 0.25 C ATOM 0 H ILE A 58 -1.811 -5.888 3.520 1.00 0.18 H new ATOM 0 HA ILE A 58 -2.126 -4.546 6.116 1.00 0.22 H new ATOM 0 HB ILE A 58 -3.693 -4.116 3.552 1.00 0.22 H new ATOM 0 HG12 ILE A 58 -1.156 -2.726 4.492 1.00 0.20 H new ATOM 0 HG13 ILE A 58 -1.280 -3.803 3.114 1.00 0.20 H new ATOM 0 HG21 ILE A 58 -4.148 -1.922 4.576 1.00 0.29 H new ATOM 0 HG22 ILE A 58 -4.703 -3.256 5.616 1.00 0.29 H new ATOM 0 HG23 ILE A 58 -3.196 -2.392 6.004 1.00 0.29 H new ATOM 0 HD11 ILE A 58 -1.273 -1.469 2.404 1.00 0.25 H new ATOM 0 HD12 ILE A 58 -2.829 -2.237 2.012 1.00 0.25 H new ATOM 0 HD13 ILE A 58 -2.704 -1.144 3.411 1.00 0.25 H new ATOM 839 N GLY A 59 -4.300 -5.624 6.774 1.00 0.35 N ATOM 840 CA GLY A 59 -5.434 -6.406 7.230 1.00 0.43 C ATOM 841 C GLY A 59 -6.741 -5.911 6.656 1.00 0.50 C ATOM 842 O GLY A 59 -7.533 -6.685 6.121 1.00 1.02 O ATOM 0 H GLY A 59 -3.950 -4.947 7.452 1.00 0.35 H new ATOM 0 HA2 GLY A 59 -5.289 -7.449 6.950 1.00 0.43 H new ATOM 0 HA3 GLY A 59 -5.482 -6.372 8.318 1.00 0.43 H new ATOM 846 N GLY A 60 -6.969 -4.619 6.796 1.00 0.35 N ATOM 847 CA GLY A 60 -8.149 -3.996 6.235 1.00 0.36 C ATOM 848 C GLY A 60 -8.825 -3.095 7.233 1.00 0.33 C ATOM 849 O GLY A 60 -8.430 -3.091 8.400 1.00 0.40 O ATOM 0 H GLY A 60 -6.350 -3.980 7.295 1.00 0.35 H new ATOM 0 HA2 GLY A 60 -7.872 -3.420 5.352 1.00 0.36 H new ATOM 0 HA3 GLY A 60 -8.847 -4.766 5.907 1.00 0.36 H new ATOM 853 N ASP A 61 -9.845 -2.339 6.779 1.00 0.28 N ATOM 854 CA ASP A 61 -10.472 -1.287 7.594 1.00 0.31 C ATOM 855 C ASP A 61 -9.420 -0.548 8.417 1.00 0.29 C ATOM 856 O ASP A 61 -9.572 -0.318 9.619 1.00 0.43 O ATOM 857 CB ASP A 61 -11.626 -1.831 8.464 1.00 0.41 C ATOM 858 CG ASP A 61 -11.328 -3.146 9.153 1.00 0.87 C ATOM 859 OD1 ASP A 61 -10.853 -3.116 10.315 1.00 0.96 O ATOM 860 OD2 ASP A 61 -11.551 -4.214 8.544 1.00 1.26 O ATOM 0 H ASP A 61 -10.251 -2.441 5.849 1.00 0.28 H new ATOM 0 HA ASP A 61 -10.927 -0.566 6.916 1.00 0.31 H new ATOM 0 HB2 ASP A 61 -11.875 -1.087 9.221 1.00 0.41 H new ATOM 0 HB3 ASP A 61 -12.509 -1.956 7.837 1.00 0.41 H new ATOM 865 N SER A 62 -8.343 -0.183 7.733 1.00 0.22 N ATOM 866 CA SER A 62 -7.200 0.458 8.348 1.00 0.26 C ATOM 867 C SER A 62 -6.691 1.574 7.450 1.00 0.22 C ATOM 868 O SER A 62 -7.023 1.628 6.264 1.00 0.23 O ATOM 869 CB SER A 62 -6.090 -0.569 8.565 1.00 0.32 C ATOM 870 OG SER A 62 -5.070 -0.060 9.407 1.00 1.19 O ATOM 0 H SER A 62 -8.243 -0.327 6.728 1.00 0.22 H new ATOM 0 HA SER A 62 -7.499 0.877 9.309 1.00 0.26 H new ATOM 0 HB2 SER A 62 -6.510 -1.473 9.006 1.00 0.32 H new ATOM 0 HB3 SER A 62 -5.662 -0.853 7.604 1.00 0.32 H new ATOM 0 HG SER A 62 -4.376 -0.741 9.528 1.00 1.19 H new ATOM 876 N ILE A 63 -5.887 2.456 8.014 1.00 0.20 N ATOM 877 CA ILE A 63 -5.306 3.557 7.267 1.00 0.19 C ATOM 878 C ILE A 63 -3.863 3.764 7.707 1.00 0.24 C ATOM 879 O ILE A 63 -3.602 4.131 8.854 1.00 0.38 O ATOM 880 CB ILE A 63 -6.103 4.867 7.462 1.00 0.19 C ATOM 881 CG1 ILE A 63 -7.551 4.684 7.000 1.00 0.19 C ATOM 882 CG2 ILE A 63 -5.446 6.007 6.697 1.00 0.24 C ATOM 883 CD1 ILE A 63 -8.448 5.863 7.309 1.00 0.25 C ATOM 0 H ILE A 63 -5.619 2.430 8.998 1.00 0.20 H new ATOM 0 HA ILE A 63 -5.342 3.301 6.208 1.00 0.19 H new ATOM 0 HB ILE A 63 -6.105 5.116 8.523 1.00 0.19 H new ATOM 0 HG12 ILE A 63 -7.559 4.506 5.925 1.00 0.19 H new ATOM 0 HG13 ILE A 63 -7.963 3.793 7.473 1.00 0.19 H new ATOM 0 HG21 ILE A 63 -6.019 6.922 6.845 1.00 0.24 H new ATOM 0 HG22 ILE A 63 -4.430 6.153 7.063 1.00 0.24 H new ATOM 0 HG23 ILE A 63 -5.418 5.764 5.635 1.00 0.24 H new ATOM 0 HD11 ILE A 63 -9.457 5.657 6.951 1.00 0.25 H new ATOM 0 HD12 ILE A 63 -8.472 6.029 8.386 1.00 0.25 H new ATOM 0 HD13 ILE A 63 -8.062 6.754 6.813 1.00 0.25 H new ATOM 895 N VAL A 64 -2.928 3.516 6.804 1.00 0.15 N ATOM 896 CA VAL A 64 -1.514 3.578 7.145 1.00 0.18 C ATOM 897 C VAL A 64 -0.714 4.252 6.031 1.00 0.15 C ATOM 898 O VAL A 64 -1.009 4.082 4.849 1.00 0.13 O ATOM 899 CB VAL A 64 -0.952 2.163 7.429 1.00 0.23 C ATOM 900 CG1 VAL A 64 -1.025 1.278 6.191 1.00 0.98 C ATOM 901 CG2 VAL A 64 0.473 2.237 7.958 1.00 1.00 C ATOM 0 H VAL A 64 -3.120 3.271 5.833 1.00 0.15 H new ATOM 0 HA VAL A 64 -1.415 4.176 8.051 1.00 0.18 H new ATOM 0 HB VAL A 64 -1.576 1.710 8.199 1.00 0.23 H new ATOM 0 HG11 VAL A 64 -0.623 0.292 6.424 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -2.063 1.181 5.874 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -0.441 1.727 5.388 1.00 0.98 H new ATOM 0 HG21 VAL A 64 0.843 1.230 8.149 1.00 1.00 H new ATOM 0 HG22 VAL A 64 1.110 2.724 7.220 1.00 1.00 H new ATOM 0 HG23 VAL A 64 0.488 2.811 8.885 1.00 1.00 H new ATOM 911 N GLU A 65 0.278 5.039 6.419 1.00 0.18 N ATOM 912 CA GLU A 65 1.112 5.740 5.461 1.00 0.16 C ATOM 913 C GLU A 65 2.387 4.951 5.189 1.00 0.13 C ATOM 914 O GLU A 65 3.054 4.485 6.118 1.00 0.15 O ATOM 915 CB GLU A 65 1.446 7.138 5.981 1.00 0.22 C ATOM 916 CG GLU A 65 2.267 7.976 5.017 1.00 0.33 C ATOM 917 CD GLU A 65 2.567 9.351 5.569 1.00 0.38 C ATOM 918 OE1 GLU A 65 3.354 9.452 6.528 1.00 0.67 O ATOM 919 OE2 GLU A 65 2.017 10.342 5.043 1.00 0.45 O ATOM 0 H GLU A 65 0.524 5.207 7.395 1.00 0.18 H new ATOM 0 HA GLU A 65 0.564 5.838 4.524 1.00 0.16 H new ATOM 0 HB2 GLU A 65 0.517 7.663 6.203 1.00 0.22 H new ATOM 0 HB3 GLU A 65 1.991 7.044 6.920 1.00 0.22 H new ATOM 0 HG2 GLU A 65 3.203 7.462 4.798 1.00 0.33 H new ATOM 0 HG3 GLU A 65 1.729 8.074 4.074 1.00 0.33 H new ATOM 926 N MET A 66 2.702 4.793 3.912 1.00 0.12 N ATOM 927 CA MET A 66 3.873 4.038 3.481 1.00 0.14 C ATOM 928 C MET A 66 5.154 4.797 3.807 1.00 0.13 C ATOM 929 O MET A 66 5.654 5.571 2.990 1.00 0.17 O ATOM 930 CB MET A 66 3.803 3.759 1.972 1.00 0.19 C ATOM 931 CG MET A 66 2.469 3.185 1.511 1.00 0.30 C ATOM 932 SD MET A 66 1.866 1.856 2.569 1.00 0.88 S ATOM 933 CE MET A 66 2.949 0.527 2.086 1.00 0.31 C ATOM 0 H MET A 66 2.155 5.183 3.145 1.00 0.12 H new ATOM 0 HA MET A 66 3.882 3.090 4.019 1.00 0.14 H new ATOM 0 HB2 MET A 66 3.994 4.686 1.432 1.00 0.19 H new ATOM 0 HB3 MET A 66 4.599 3.064 1.704 1.00 0.19 H new ATOM 0 HG2 MET A 66 1.727 3.983 1.483 1.00 0.30 H new ATOM 0 HG3 MET A 66 2.574 2.811 0.493 1.00 0.30 H new ATOM 0 HE1 MET A 66 2.890 -0.276 2.821 1.00 0.31 H new ATOM 0 HE2 MET A 66 2.647 0.148 1.109 1.00 0.31 H new ATOM 0 HE3 MET A 66 3.974 0.894 2.032 1.00 0.31 H new ATOM 943 N THR A 67 5.681 4.571 5.001 1.00 0.13 N ATOM 944 CA THR A 67 6.896 5.230 5.447 1.00 0.14 C ATOM 945 C THR A 67 7.993 4.203 5.704 1.00 0.15 C ATOM 946 O THR A 67 7.893 3.071 5.239 1.00 0.16 O ATOM 947 CB THR A 67 6.640 6.045 6.727 1.00 0.19 C ATOM 948 OG1 THR A 67 6.050 5.202 7.728 1.00 0.29 O ATOM 949 CG2 THR A 67 5.727 7.226 6.442 1.00 0.29 C ATOM 0 H THR A 67 5.280 3.929 5.684 1.00 0.13 H new ATOM 0 HA THR A 67 7.218 5.910 4.658 1.00 0.14 H new ATOM 0 HB THR A 67 7.594 6.428 7.090 1.00 0.19 H new ATOM 0 HG1 THR A 67 5.890 5.724 8.542 1.00 0.29 H new ATOM 0 HG21 THR A 67 5.560 7.787 7.361 1.00 0.29 H new ATOM 0 HG22 THR A 67 6.192 7.875 5.700 1.00 0.29 H new ATOM 0 HG23 THR A 67 4.773 6.864 6.060 1.00 0.29 H new ATOM 957 N ASP A 68 9.030 4.583 6.443 1.00 0.18 N ATOM 958 CA ASP A 68 10.126 3.660 6.740 1.00 0.23 C ATOM 959 C ASP A 68 9.664 2.591 7.725 1.00 0.25 C ATOM 960 O ASP A 68 10.157 1.465 7.716 1.00 0.34 O ATOM 961 CB ASP A 68 11.339 4.403 7.305 1.00 0.32 C ATOM 962 CG ASP A 68 12.547 3.495 7.463 1.00 1.10 C ATOM 963 OD1 ASP A 68 13.323 3.346 6.493 1.00 2.13 O ATOM 964 OD2 ASP A 68 12.722 2.918 8.558 1.00 0.96 O ATOM 0 H ASP A 68 9.137 5.514 6.845 1.00 0.18 H new ATOM 0 HA ASP A 68 10.424 3.183 5.807 1.00 0.23 H new ATOM 0 HB2 ASP A 68 11.594 5.233 6.646 1.00 0.32 H new ATOM 0 HB3 ASP A 68 11.081 4.833 8.273 1.00 0.32 H new ATOM 969 N GLU A 69 8.692 2.946 8.562 1.00 0.29 N ATOM 970 CA GLU A 69 8.099 1.997 9.495 1.00 0.39 C ATOM 971 C GLU A 69 7.381 0.897 8.727 1.00 0.35 C ATOM 972 O GLU A 69 7.180 -0.214 9.217 1.00 0.49 O ATOM 973 CB GLU A 69 7.124 2.713 10.429 1.00 0.49 C ATOM 974 CG GLU A 69 7.795 3.708 11.359 1.00 0.96 C ATOM 975 CD GLU A 69 6.808 4.406 12.269 1.00 1.71 C ATOM 976 OE1 GLU A 69 6.424 5.553 11.966 1.00 2.51 O ATOM 977 OE2 GLU A 69 6.406 3.807 13.289 1.00 1.93 O ATOM 0 H GLU A 69 8.299 3.886 8.612 1.00 0.29 H new ATOM 0 HA GLU A 69 8.891 1.550 10.096 1.00 0.39 H new ATOM 0 HB2 GLU A 69 6.377 3.234 9.831 1.00 0.49 H new ATOM 0 HB3 GLU A 69 6.594 1.971 11.026 1.00 0.49 H new ATOM 0 HG2 GLU A 69 8.539 3.190 11.964 1.00 0.96 H new ATOM 0 HG3 GLU A 69 8.328 4.452 10.767 1.00 0.96 H new ATOM 984 N ILE A 70 7.000 1.237 7.516 1.00 0.21 N ATOM 985 CA ILE A 70 6.385 0.310 6.596 1.00 0.18 C ATOM 986 C ILE A 70 7.443 -0.359 5.720 1.00 0.18 C ATOM 987 O ILE A 70 7.531 -1.586 5.641 1.00 0.24 O ATOM 988 CB ILE A 70 5.374 1.065 5.720 1.00 0.16 C ATOM 989 CG1 ILE A 70 4.039 1.221 6.448 1.00 0.18 C ATOM 990 CG2 ILE A 70 5.181 0.371 4.395 1.00 0.25 C ATOM 991 CD1 ILE A 70 3.071 0.076 6.216 1.00 0.23 C ATOM 0 H ILE A 70 7.111 2.178 7.139 1.00 0.21 H new ATOM 0 HA ILE A 70 5.871 -0.467 7.162 1.00 0.18 H new ATOM 0 HB ILE A 70 5.776 2.059 5.523 1.00 0.16 H new ATOM 0 HG12 ILE A 70 4.229 1.311 7.518 1.00 0.18 H new ATOM 0 HG13 ILE A 70 3.569 2.151 6.128 1.00 0.18 H new ATOM 0 HG21 ILE A 70 4.460 0.927 3.795 1.00 0.25 H new ATOM 0 HG22 ILE A 70 6.133 0.324 3.867 1.00 0.25 H new ATOM 0 HG23 ILE A 70 4.810 -0.640 4.564 1.00 0.25 H new ATOM 0 HD11 ILE A 70 2.149 0.262 6.766 1.00 0.23 H new ATOM 0 HD12 ILE A 70 2.849 -0.003 5.152 1.00 0.23 H new ATOM 0 HD13 ILE A 70 3.519 -0.855 6.563 1.00 0.23 H new ATOM 1003 N TYR A 71 8.251 0.469 5.087 1.00 0.16 N ATOM 1004 CA TYR A 71 9.243 0.013 4.132 1.00 0.17 C ATOM 1005 C TYR A 71 10.650 0.218 4.680 1.00 0.27 C ATOM 1006 O TYR A 71 11.379 1.116 4.254 1.00 0.31 O ATOM 1007 CB TYR A 71 9.063 0.764 2.804 1.00 0.15 C ATOM 1008 CG TYR A 71 9.941 0.274 1.674 1.00 0.13 C ATOM 1009 CD1 TYR A 71 10.578 -0.957 1.732 1.00 0.15 C ATOM 1010 CD2 TYR A 71 10.119 1.046 0.543 1.00 0.13 C ATOM 1011 CE1 TYR A 71 11.368 -1.393 0.694 1.00 0.17 C ATOM 1012 CE2 TYR A 71 10.909 0.614 -0.502 1.00 0.14 C ATOM 1013 CZ TYR A 71 11.532 -0.603 -0.421 1.00 0.15 C ATOM 1014 OH TYR A 71 12.317 -1.035 -1.460 1.00 0.21 O ATOM 0 H TYR A 71 8.238 1.480 5.221 1.00 0.16 H new ATOM 0 HA TYR A 71 9.104 -1.054 3.957 1.00 0.17 H new ATOM 0 HB2 TYR A 71 8.020 0.684 2.496 1.00 0.15 H new ATOM 0 HB3 TYR A 71 9.266 1.822 2.971 1.00 0.15 H new ATOM 0 HD1 TYR A 71 10.452 -1.581 2.604 1.00 0.15 H new ATOM 0 HD2 TYR A 71 9.630 2.007 0.475 1.00 0.13 H new ATOM 0 HE1 TYR A 71 11.859 -2.353 0.754 1.00 0.17 H new ATOM 0 HE2 TYR A 71 11.036 1.232 -1.379 1.00 0.14 H new ATOM 0 HH TYR A 71 12.840 -0.283 -1.810 1.00 0.21 H new