USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 462 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 3 GLN : amide:sc= 0.997 K(o=2.2,f=0.48) USER MOD Set 1.2: A 48 THR OG1 : rot 152:sc= 1.02 USER MOD Set 1.3: A 64 GLN : amide:sc= 0.142 X(o=2.2,f=1.7) USER MOD Set 2.1: A 29 HIS : no HE2:sc= -0.378 K(o=-1.2,f=-6!) USER MOD Set 2.2: A 59 GLN : amide:sc= -0.798 K(o=-1.2,f=-2) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -176:sc= 1.19 (180deg=1.11) USER MOD Single : A 10 ASN :FLIP amide:sc= -0.45 F(o=-1.6,f=-0.45) USER MOD Single : A 13 LYS NZ :NH3+ -175:sc= -0.0217 (180deg=-0.0556) USER MOD Single : A 22 ASN : amide:sc= -1.4 K(o=-1.4,f=-3.1!) USER MOD Single : A 31 SER OG : rot 180:sc=5.93e-05 USER MOD Single : A 34 GLN :FLIP amide:sc= -2.45! C(o=-4.8!,f=-2.5!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN :FLIP amide:sc= -0.774 F(o=-2.4!,f=-0.77) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 62 ASN : amide:sc= -0.0948 X(o=-0.095,f=0) USER MOD Single : A 65 LYS NZ :NH3+ -150:sc= 0.991 (180deg=-0.257) USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 3.034 -2.069 -1.264 1.00 70.01 N ATOM 21 CA GLU A 2 3.489 -3.438 -1.106 1.00 33.10 C ATOM 22 C GLU A 2 3.324 -4.184 -2.426 1.00 24.40 C ATOM 23 O GLU A 2 3.346 -5.414 -2.477 1.00 50.52 O ATOM 24 CB GLU A 2 2.701 -4.136 0.016 1.00 63.12 C ATOM 25 CG GLU A 2 1.195 -4.244 -0.229 1.00 14.35 C ATOM 26 CD GLU A 2 0.478 -2.909 -0.202 1.00 22.33 C ATOM 27 OE1 GLU A 2 0.039 -2.484 0.886 1.00 64.41 O ATOM 28 OE2 GLU A 2 0.358 -2.270 -1.269 1.00 72.33 O ATOM 0 HA GLU A 2 4.543 -3.439 -0.829 1.00 33.10 H new ATOM 0 HB2 GLU A 2 3.105 -5.139 0.155 1.00 63.12 H new ATOM 0 HB3 GLU A 2 2.865 -3.594 0.947 1.00 63.12 H new ATOM 0 HG2 GLU A 2 1.026 -4.718 -1.196 1.00 14.35 H new ATOM 0 HG3 GLU A 2 0.758 -4.897 0.527 1.00 14.35 H new ATOM 35 N GLN A 3 3.162 -3.411 -3.493 1.00 52.44 N ATOM 36 CA GLN A 3 2.963 -3.954 -4.826 1.00 44.34 C ATOM 37 C GLN A 3 4.279 -3.945 -5.600 1.00 15.13 C ATOM 38 O GLN A 3 5.169 -3.145 -5.314 1.00 30.45 O ATOM 39 CB GLN A 3 1.903 -3.127 -5.562 1.00 51.53 C ATOM 40 CG GLN A 3 1.519 -3.676 -6.924 1.00 3.21 C ATOM 41 CD GLN A 3 0.425 -2.867 -7.588 1.00 14.01 C ATOM 42 OE1 GLN A 3 0.697 -1.928 -8.335 1.00 21.03 O ATOM 43 NE2 GLN A 3 -0.819 -3.219 -7.311 1.00 72.11 N ATOM 0 H GLN A 3 3.165 -2.392 -3.456 1.00 52.44 H new ATOM 0 HA GLN A 3 2.618 -4.985 -4.748 1.00 44.34 H new ATOM 0 HB2 GLN A 3 1.009 -3.068 -4.941 1.00 51.53 H new ATOM 0 HB3 GLN A 3 2.273 -2.109 -5.684 1.00 51.53 H new ATOM 0 HG2 GLN A 3 2.398 -3.689 -7.568 1.00 3.21 H new ATOM 0 HG3 GLN A 3 1.188 -4.709 -6.816 1.00 3.21 H new ATOM 0 HE21 GLN A 3 -1.000 -4.005 -6.686 1.00 72.11 H new ATOM 0 HE22 GLN A 3 -1.598 -2.705 -7.722 1.00 72.11 H new ATOM 52 N GLY A 4 4.407 -4.846 -6.561 1.00 64.13 N ATOM 53 CA GLY A 4 5.599 -4.895 -7.379 1.00 54.44 C ATOM 54 C GLY A 4 5.330 -5.522 -8.731 1.00 21.34 C ATOM 55 O GLY A 4 4.198 -5.901 -9.030 1.00 11.52 O ATOM 0 H GLY A 4 3.703 -5.547 -6.790 1.00 64.13 H new ATOM 0 HA2 GLY A 4 5.986 -3.886 -7.517 1.00 54.44 H new ATOM 0 HA3 GLY A 4 6.371 -5.464 -6.862 1.00 54.44 H new ATOM 59 N THR A 5 6.362 -5.633 -9.548 1.00 44.51 N ATOM 60 CA THR A 5 6.234 -6.239 -10.863 1.00 10.14 C ATOM 61 C THR A 5 6.875 -7.624 -10.878 1.00 42.12 C ATOM 62 O THR A 5 8.008 -7.795 -10.424 1.00 11.11 O ATOM 63 CB THR A 5 6.886 -5.349 -11.940 1.00 62.12 C ATOM 64 OG1 THR A 5 6.342 -4.023 -11.858 1.00 52.43 O ATOM 65 CG2 THR A 5 6.651 -5.912 -13.335 1.00 2.23 C ATOM 0 H THR A 5 7.303 -5.310 -9.323 1.00 44.51 H new ATOM 0 HA THR A 5 5.172 -6.338 -11.087 1.00 10.14 H new ATOM 0 HB THR A 5 7.961 -5.323 -11.760 1.00 62.12 H new ATOM 0 HG1 THR A 5 6.757 -3.456 -12.541 1.00 52.43 H new ATOM 0 HG21 THR A 5 7.122 -5.263 -14.073 1.00 2.23 H new ATOM 0 HG22 THR A 5 7.082 -6.911 -13.402 1.00 2.23 H new ATOM 0 HG23 THR A 5 5.580 -5.966 -13.530 1.00 2.23 H new ATOM 73 N VAL A 6 6.142 -8.613 -11.378 1.00 1.04 N ATOM 74 CA VAL A 6 6.649 -9.976 -11.448 1.00 22.22 C ATOM 75 C VAL A 6 7.820 -10.061 -12.416 1.00 60.11 C ATOM 76 O VAL A 6 7.668 -9.793 -13.610 1.00 73.10 O ATOM 77 CB VAL A 6 5.556 -10.971 -11.893 1.00 42.10 C ATOM 78 CG1 VAL A 6 6.103 -12.391 -11.945 1.00 50.11 C ATOM 79 CG2 VAL A 6 4.354 -10.894 -10.964 1.00 2.33 C ATOM 0 H VAL A 6 5.196 -8.495 -11.740 1.00 1.04 H new ATOM 0 HA VAL A 6 6.977 -10.246 -10.444 1.00 22.22 H new ATOM 0 HB VAL A 6 5.234 -10.695 -12.897 1.00 42.10 H new ATOM 0 HG11 VAL A 6 5.314 -13.073 -12.261 1.00 50.11 H new ATOM 0 HG12 VAL A 6 6.929 -12.437 -12.655 1.00 50.11 H new ATOM 0 HG13 VAL A 6 6.458 -12.680 -10.956 1.00 50.11 H new ATOM 0 HG21 VAL A 6 3.594 -11.602 -11.293 1.00 2.33 H new ATOM 0 HG22 VAL A 6 4.663 -11.140 -9.948 1.00 2.33 H new ATOM 0 HG23 VAL A 6 3.943 -9.885 -10.984 1.00 2.33 H new ATOM 89 N LYS A 7 8.988 -10.410 -11.895 1.00 43.23 N ATOM 90 CA LYS A 7 10.163 -10.579 -12.725 1.00 34.40 C ATOM 91 C LYS A 7 10.120 -11.940 -13.403 1.00 32.14 C ATOM 92 O LYS A 7 10.050 -12.020 -14.628 1.00 2.32 O ATOM 93 CB LYS A 7 11.441 -10.442 -11.890 1.00 64.14 C ATOM 94 CG LYS A 7 12.725 -10.608 -12.698 1.00 14.20 C ATOM 95 CD LYS A 7 12.992 -9.415 -13.609 1.00 73.04 C ATOM 96 CE LYS A 7 13.374 -8.181 -12.810 1.00 11.44 C ATOM 97 NZ LYS A 7 13.663 -7.012 -13.680 1.00 63.34 N ATOM 0 H LYS A 7 9.143 -10.581 -10.901 1.00 43.23 H new ATOM 0 HA LYS A 7 10.169 -9.799 -13.486 1.00 34.40 H new ATOM 0 HB2 LYS A 7 11.448 -9.463 -11.411 1.00 64.14 H new ATOM 0 HB3 LYS A 7 11.425 -11.186 -11.094 1.00 64.14 H new ATOM 0 HG2 LYS A 7 13.566 -10.738 -12.017 1.00 14.20 H new ATOM 0 HG3 LYS A 7 12.659 -11.514 -13.300 1.00 14.20 H new ATOM 0 HD2 LYS A 7 13.793 -9.660 -14.307 1.00 73.04 H new ATOM 0 HD3 LYS A 7 12.104 -9.204 -14.204 1.00 73.04 H new ATOM 0 HE2 LYS A 7 12.564 -7.930 -12.125 1.00 11.44 H new ATOM 0 HE3 LYS A 7 14.250 -8.403 -12.200 1.00 11.44 H new ATOM 0 HZ1 LYS A 7 13.984 -6.215 -13.095 1.00 63.34 H new ATOM 0 HZ2 LYS A 7 14.407 -7.262 -14.362 1.00 63.34 H new ATOM 0 HZ3 LYS A 7 12.800 -6.739 -14.193 1.00 63.34 H new ATOM 111 N TRP A 8 10.138 -13.001 -12.595 1.00 50.15 N ATOM 112 CA TRP A 8 10.156 -14.369 -13.119 1.00 1.33 C ATOM 113 C TRP A 8 10.264 -15.353 -11.959 1.00 5.43 C ATOM 114 O TRP A 8 10.808 -15.010 -10.910 1.00 64.15 O ATOM 115 CB TRP A 8 11.367 -14.542 -14.057 1.00 51.22 C ATOM 116 CG TRP A 8 11.284 -15.703 -15.013 1.00 72.20 C ATOM 117 CD1 TRP A 8 10.387 -16.731 -15.009 1.00 13.20 C ATOM 118 CD2 TRP A 8 12.151 -15.939 -16.128 1.00 54.32 C ATOM 119 NE1 TRP A 8 10.649 -17.591 -16.045 1.00 71.01 N ATOM 120 CE2 TRP A 8 11.723 -17.125 -16.749 1.00 20.22 C ATOM 121 CE3 TRP A 8 13.250 -15.259 -16.661 1.00 21.42 C ATOM 122 CZ2 TRP A 8 12.353 -17.644 -17.874 1.00 4.53 C ATOM 123 CZ3 TRP A 8 13.875 -15.776 -17.778 1.00 71.24 C ATOM 124 CH2 TRP A 8 13.425 -16.959 -18.374 1.00 25.21 C ATOM 0 H TRP A 8 10.141 -12.940 -11.577 1.00 50.15 H new ATOM 0 HA TRP A 8 9.238 -14.561 -13.674 1.00 1.33 H new ATOM 0 HB2 TRP A 8 11.491 -13.626 -14.635 1.00 51.22 H new ATOM 0 HB3 TRP A 8 12.263 -14.659 -13.448 1.00 51.22 H new ATOM 0 HD1 TRP A 8 9.587 -16.850 -14.294 1.00 13.20 H new ATOM 0 HE1 TRP A 8 10.126 -18.441 -16.256 1.00 71.01 H new ATOM 0 HE3 TRP A 8 13.604 -14.345 -16.207 1.00 21.42 H new ATOM 0 HZ2 TRP A 8 12.008 -18.557 -18.337 1.00 4.53 H new ATOM 0 HZ3 TRP A 8 14.725 -15.259 -18.198 1.00 71.24 H new ATOM 0 HH2 TRP A 8 13.935 -17.339 -19.247 1.00 25.21 H new ATOM 135 N PHE A 9 9.731 -16.558 -12.119 1.00 72.44 N ATOM 136 CA PHE A 9 10.014 -17.612 -11.161 1.00 23.32 C ATOM 137 C PHE A 9 11.270 -18.346 -11.604 1.00 33.41 C ATOM 138 O PHE A 9 11.188 -19.432 -12.166 1.00 12.11 O ATOM 139 CB PHE A 9 8.846 -18.605 -11.070 1.00 63.22 C ATOM 140 CG PHE A 9 7.633 -18.082 -10.349 1.00 23.34 C ATOM 141 CD1 PHE A 9 6.946 -16.975 -10.820 1.00 14.10 C ATOM 142 CD2 PHE A 9 7.182 -18.702 -9.192 1.00 52.23 C ATOM 143 CE1 PHE A 9 5.835 -16.498 -10.153 1.00 34.24 C ATOM 144 CE2 PHE A 9 6.071 -18.226 -8.522 1.00 72.22 C ATOM 145 CZ PHE A 9 5.397 -17.123 -9.003 1.00 52.21 C ATOM 0 H PHE A 9 9.114 -16.824 -12.886 1.00 72.44 H new ATOM 0 HA PHE A 9 10.157 -17.167 -10.176 1.00 23.32 H new ATOM 0 HB2 PHE A 9 8.555 -18.897 -12.079 1.00 63.22 H new ATOM 0 HB3 PHE A 9 9.192 -19.507 -10.565 1.00 63.22 H new ATOM 0 HD1 PHE A 9 7.283 -16.480 -11.719 1.00 14.10 H new ATOM 0 HD2 PHE A 9 7.705 -19.566 -8.811 1.00 52.23 H new ATOM 0 HE1 PHE A 9 5.308 -15.635 -10.532 1.00 34.24 H new ATOM 0 HE2 PHE A 9 5.731 -18.717 -7.622 1.00 72.22 H new ATOM 0 HZ PHE A 9 4.529 -16.749 -8.481 1.00 52.21 H new ATOM 155 N ASN A 10 12.430 -17.850 -11.183 1.00 11.44 N ATOM 156 CA ASN A 10 13.677 -18.183 -11.862 1.00 54.42 C ATOM 157 C ASN A 10 13.939 -19.678 -11.814 1.00 43.10 C ATOM 158 O ASN A 10 14.368 -20.229 -10.812 1.00 15.45 O ATOM 159 CB ASN A 10 14.874 -17.389 -11.292 1.00 33.13 C ATOM 160 CG ASN A 10 15.312 -17.784 -9.880 1.00 12.41 C ATOM 161 OD1 ASN A 10 14.367 -18.086 -8.997 1.00 50.34 O flip ATOM 162 ND2 ASN A 10 16.504 -17.794 -9.578 1.00 1.32 N flip ATOM 0 H ASN A 10 12.532 -17.224 -10.385 1.00 11.44 H new ATOM 0 HA ASN A 10 13.566 -17.891 -12.906 1.00 54.42 H new ATOM 0 HB2 ASN A 10 15.723 -17.512 -11.965 1.00 33.13 H new ATOM 0 HB3 ASN A 10 14.618 -16.329 -11.291 1.00 33.13 H new ATOM 0 HD21 ASN A 10 17.209 -17.558 -10.276 1.00 1.32 H new ATOM 0 HD22 ASN A 10 16.788 -18.039 -8.629 1.00 1.32 H new ATOM 169 N ALA A 11 13.583 -20.315 -12.929 1.00 23.33 N ATOM 170 CA ALA A 11 13.705 -21.759 -13.150 1.00 32.13 C ATOM 171 C ALA A 11 15.072 -22.341 -12.778 1.00 64.21 C ATOM 172 O ALA A 11 15.237 -23.562 -12.759 1.00 52.43 O ATOM 173 CB ALA A 11 13.382 -22.073 -14.600 1.00 52.55 C ATOM 0 H ALA A 11 13.188 -19.825 -13.732 1.00 23.33 H new ATOM 0 HA ALA A 11 12.991 -22.236 -12.478 1.00 32.13 H new ATOM 0 HB1 ALA A 11 13.472 -23.146 -14.769 1.00 52.55 H new ATOM 0 HB2 ALA A 11 12.364 -21.754 -14.823 1.00 52.55 H new ATOM 0 HB3 ALA A 11 14.078 -21.544 -15.251 1.00 52.55 H new ATOM 179 N GLU A 12 16.051 -21.485 -12.513 1.00 40.35 N ATOM 180 CA GLU A 12 17.296 -21.928 -11.903 1.00 72.34 C ATOM 181 C GLU A 12 16.976 -22.678 -10.606 1.00 23.24 C ATOM 182 O GLU A 12 17.609 -23.676 -10.268 1.00 44.43 O ATOM 183 CB GLU A 12 18.195 -20.720 -11.621 1.00 13.30 C ATOM 184 CG GLU A 12 19.551 -21.077 -11.034 1.00 21.25 C ATOM 185 CD GLU A 12 20.359 -21.985 -11.936 1.00 34.52 C ATOM 186 OE1 GLU A 12 20.784 -21.528 -13.017 1.00 3.55 O ATOM 187 OE2 GLU A 12 20.589 -23.153 -11.559 1.00 73.13 O ATOM 0 H GLU A 12 16.007 -20.485 -12.710 1.00 40.35 H new ATOM 0 HA GLU A 12 17.826 -22.597 -12.581 1.00 72.34 H new ATOM 0 HB2 GLU A 12 18.347 -20.170 -12.549 1.00 13.30 H new ATOM 0 HB3 GLU A 12 17.679 -20.050 -10.934 1.00 13.30 H new ATOM 0 HG2 GLU A 12 20.114 -20.162 -10.848 1.00 21.25 H new ATOM 0 HG3 GLU A 12 19.408 -21.564 -10.070 1.00 21.25 H new ATOM 194 N LYS A 13 15.969 -22.181 -9.896 1.00 22.24 N ATOM 195 CA LYS A 13 15.430 -22.852 -8.722 1.00 22.30 C ATOM 196 C LYS A 13 13.976 -23.259 -8.974 1.00 4.10 C ATOM 197 O LYS A 13 13.498 -24.264 -8.450 1.00 12.54 O ATOM 198 CB LYS A 13 15.485 -21.927 -7.500 1.00 25.11 C ATOM 199 CG LYS A 13 16.874 -21.423 -7.147 1.00 22.11 C ATOM 200 CD LYS A 13 17.801 -22.555 -6.739 1.00 14.05 C ATOM 201 CE LYS A 13 19.110 -22.024 -6.180 1.00 45.35 C ATOM 202 NZ LYS A 13 19.851 -21.200 -7.170 1.00 70.41 N ATOM 0 H LYS A 13 15.504 -21.301 -10.120 1.00 22.24 H new ATOM 0 HA LYS A 13 16.034 -23.739 -8.528 1.00 22.30 H new ATOM 0 HB2 LYS A 13 14.837 -21.069 -7.681 1.00 25.11 H new ATOM 0 HB3 LYS A 13 15.077 -22.459 -6.640 1.00 25.11 H new ATOM 0 HG2 LYS A 13 17.298 -20.897 -8.003 1.00 22.11 H new ATOM 0 HG3 LYS A 13 16.802 -20.701 -6.333 1.00 22.11 H new ATOM 0 HD2 LYS A 13 17.310 -23.178 -5.991 1.00 14.05 H new ATOM 0 HD3 LYS A 13 18.003 -23.191 -7.601 1.00 14.05 H new ATOM 0 HE2 LYS A 13 18.907 -21.426 -5.291 1.00 45.35 H new ATOM 0 HE3 LYS A 13 19.735 -22.860 -5.866 1.00 45.35 H new ATOM 0 HZ1 LYS A 13 20.775 -20.930 -6.775 1.00 70.41 H new ATOM 0 HZ2 LYS A 13 19.994 -21.750 -8.041 1.00 70.41 H new ATOM 0 HZ3 LYS A 13 19.304 -20.343 -7.387 1.00 70.41 H new ATOM 216 N GLY A 14 13.293 -22.468 -9.800 1.00 44.51 N ATOM 217 CA GLY A 14 11.869 -22.643 -10.021 1.00 71.13 C ATOM 218 C GLY A 14 11.062 -21.908 -8.972 1.00 72.30 C ATOM 219 O GLY A 14 10.267 -22.517 -8.259 1.00 3.20 O ATOM 0 H GLY A 14 13.709 -21.699 -10.326 1.00 44.51 H new ATOM 0 HA2 GLY A 14 11.604 -22.276 -11.012 1.00 71.13 H new ATOM 0 HA3 GLY A 14 11.622 -23.704 -9.997 1.00 71.13 H new ATOM 223 N PHE A 15 11.232 -20.585 -8.905 1.00 71.33 N ATOM 224 CA PHE A 15 10.771 -19.813 -7.730 1.00 65.23 C ATOM 225 C PHE A 15 10.728 -18.333 -8.047 1.00 12.11 C ATOM 226 O PHE A 15 11.594 -17.833 -8.749 1.00 21.24 O ATOM 227 CB PHE A 15 11.682 -20.034 -6.513 1.00 14.40 C ATOM 228 CG PHE A 15 11.409 -21.301 -5.750 1.00 73.55 C ATOM 229 CD1 PHE A 15 10.243 -21.442 -5.014 1.00 72.42 C ATOM 230 CD2 PHE A 15 12.321 -22.344 -5.760 1.00 43.21 C ATOM 231 CE1 PHE A 15 9.993 -22.600 -4.303 1.00 42.33 C ATOM 232 CE2 PHE A 15 12.076 -23.504 -5.053 1.00 32.24 C ATOM 233 CZ PHE A 15 10.910 -23.633 -4.323 1.00 13.15 C ATOM 0 H PHE A 15 11.677 -20.026 -9.633 1.00 71.33 H new ATOM 0 HA PHE A 15 9.770 -20.169 -7.489 1.00 65.23 H new ATOM 0 HB2 PHE A 15 12.719 -20.043 -6.849 1.00 14.40 H new ATOM 0 HB3 PHE A 15 11.574 -19.187 -5.836 1.00 14.40 H new ATOM 0 HD1 PHE A 15 9.522 -20.638 -4.996 1.00 72.42 H new ATOM 0 HD2 PHE A 15 13.235 -22.248 -6.328 1.00 43.21 H new ATOM 0 HE1 PHE A 15 9.081 -22.697 -3.732 1.00 42.33 H new ATOM 0 HE2 PHE A 15 12.795 -24.310 -5.070 1.00 32.24 H new ATOM 0 HZ PHE A 15 10.716 -24.540 -3.769 1.00 13.15 H new ATOM 243 N GLY A 16 9.786 -17.611 -7.465 1.00 22.21 N ATOM 244 CA GLY A 16 9.451 -16.312 -8.006 1.00 54.41 C ATOM 245 C GLY A 16 10.254 -15.174 -7.428 1.00 64.51 C ATOM 246 O GLY A 16 10.582 -15.161 -6.246 1.00 2.44 O ATOM 0 H GLY A 16 9.255 -17.894 -6.642 1.00 22.21 H new ATOM 0 HA2 GLY A 16 9.597 -16.332 -9.086 1.00 54.41 H new ATOM 0 HA3 GLY A 16 8.392 -16.120 -7.831 1.00 54.41 H new ATOM 250 N PHE A 17 10.600 -14.239 -8.297 1.00 30.41 N ATOM 251 CA PHE A 17 11.198 -12.983 -7.893 1.00 74.33 C ATOM 252 C PHE A 17 10.341 -11.828 -8.383 1.00 70.23 C ATOM 253 O PHE A 17 9.896 -11.813 -9.544 1.00 31.11 O ATOM 254 CB PHE A 17 12.619 -12.834 -8.443 1.00 31.21 C ATOM 255 CG PHE A 17 13.665 -13.540 -7.632 1.00 40.34 C ATOM 256 CD1 PHE A 17 14.248 -12.915 -6.542 1.00 75.23 C ATOM 257 CD2 PHE A 17 14.071 -14.823 -7.960 1.00 71.31 C ATOM 258 CE1 PHE A 17 15.214 -13.556 -5.792 1.00 61.23 C ATOM 259 CE2 PHE A 17 15.038 -15.468 -7.213 1.00 51.35 C ATOM 260 CZ PHE A 17 15.610 -14.834 -6.129 1.00 32.40 C ATOM 0 H PHE A 17 10.473 -14.332 -9.305 1.00 30.41 H new ATOM 0 HA PHE A 17 11.253 -12.972 -6.804 1.00 74.33 H new ATOM 0 HB2 PHE A 17 12.645 -13.218 -9.463 1.00 31.21 H new ATOM 0 HB3 PHE A 17 12.868 -11.774 -8.495 1.00 31.21 H new ATOM 0 HD1 PHE A 17 13.943 -11.914 -6.275 1.00 75.23 H new ATOM 0 HD2 PHE A 17 13.627 -15.324 -8.808 1.00 71.31 H new ATOM 0 HE1 PHE A 17 15.659 -13.058 -4.943 1.00 61.23 H new ATOM 0 HE2 PHE A 17 15.346 -16.469 -7.478 1.00 51.35 H new ATOM 0 HZ PHE A 17 16.366 -15.337 -5.545 1.00 32.40 H new ATOM 270 N ILE A 18 10.113 -10.874 -7.493 1.00 1.03 N ATOM 271 CA ILE A 18 9.360 -9.676 -7.815 1.00 51.12 C ATOM 272 C ILE A 18 10.252 -8.446 -7.694 1.00 2.32 C ATOM 273 O ILE A 18 11.114 -8.376 -6.807 1.00 10.04 O ATOM 274 CB ILE A 18 8.116 -9.525 -6.903 1.00 3.14 C ATOM 275 CG1 ILE A 18 7.082 -10.599 -7.245 1.00 71.45 C ATOM 276 CG2 ILE A 18 7.499 -8.137 -7.030 1.00 72.41 C ATOM 277 CD1 ILE A 18 5.823 -10.530 -6.402 1.00 31.20 C ATOM 0 H ILE A 18 10.445 -10.910 -6.529 1.00 1.03 H new ATOM 0 HA ILE A 18 9.011 -9.767 -8.844 1.00 51.12 H new ATOM 0 HB ILE A 18 8.437 -9.653 -5.869 1.00 3.14 H new ATOM 0 HG12 ILE A 18 6.809 -10.505 -8.296 1.00 71.45 H new ATOM 0 HG13 ILE A 18 7.538 -11.581 -7.120 1.00 71.45 H new ATOM 0 HG21 ILE A 18 6.629 -8.065 -6.378 1.00 72.41 H new ATOM 0 HG22 ILE A 18 8.233 -7.385 -6.741 1.00 72.41 H new ATOM 0 HG23 ILE A 18 7.193 -7.968 -8.062 1.00 72.41 H new ATOM 0 HD11 ILE A 18 5.139 -11.323 -6.704 1.00 31.20 H new ATOM 0 HD12 ILE A 18 6.082 -10.655 -5.351 1.00 31.20 H new ATOM 0 HD13 ILE A 18 5.342 -9.562 -6.545 1.00 31.20 H new ATOM 289 N GLU A 19 10.043 -7.499 -8.600 1.00 51.41 N ATOM 290 CA GLU A 19 10.820 -6.275 -8.654 1.00 13.00 C ATOM 291 C GLU A 19 10.039 -5.115 -8.045 1.00 4.55 C ATOM 292 O GLU A 19 8.902 -4.842 -8.439 1.00 20.42 O ATOM 293 CB GLU A 19 11.180 -5.967 -10.108 1.00 34.13 C ATOM 294 CG GLU A 19 11.990 -4.695 -10.293 1.00 63.52 C ATOM 295 CD GLU A 19 12.439 -4.500 -11.725 1.00 54.33 C ATOM 296 OE1 GLU A 19 11.676 -3.918 -12.522 1.00 13.41 O ATOM 297 OE2 GLU A 19 13.560 -4.937 -12.064 1.00 21.44 O ATOM 0 H GLU A 19 9.324 -7.563 -9.321 1.00 51.41 H new ATOM 0 HA GLU A 19 11.734 -6.408 -8.075 1.00 13.00 H new ATOM 0 HB2 GLU A 19 11.743 -6.806 -10.517 1.00 34.13 H new ATOM 0 HB3 GLU A 19 10.261 -5.887 -10.689 1.00 34.13 H new ATOM 0 HG2 GLU A 19 11.392 -3.838 -9.983 1.00 63.52 H new ATOM 0 HG3 GLU A 19 12.864 -4.726 -9.642 1.00 63.52 H new ATOM 304 N ARG A 20 10.647 -4.461 -7.067 1.00 11.21 N ATOM 305 CA ARG A 20 10.064 -3.287 -6.428 1.00 73.11 C ATOM 306 C ARG A 20 11.120 -2.198 -6.294 1.00 15.41 C ATOM 307 O ARG A 20 12.223 -2.332 -6.829 1.00 21.05 O ATOM 308 CB ARG A 20 9.522 -3.614 -5.040 1.00 2.22 C ATOM 309 CG ARG A 20 8.500 -4.733 -4.999 1.00 20.31 C ATOM 310 CD ARG A 20 7.626 -4.609 -3.764 1.00 44.52 C ATOM 311 NE ARG A 20 8.398 -4.219 -2.583 1.00 51.30 N ATOM 312 CZ ARG A 20 8.161 -3.105 -1.887 1.00 70.25 C ATOM 313 NH1 ARG A 20 7.206 -2.273 -2.276 1.00 25.14 N ATOM 314 NH2 ARG A 20 8.902 -2.799 -0.829 1.00 13.42 N ATOM 0 H ARG A 20 11.558 -4.727 -6.693 1.00 11.21 H new ATOM 0 HA ARG A 20 9.239 -2.947 -7.054 1.00 73.11 H new ATOM 0 HB2 ARG A 20 10.358 -3.882 -4.394 1.00 2.22 H new ATOM 0 HB3 ARG A 20 9.071 -2.714 -4.621 1.00 2.22 H new ATOM 0 HG2 ARG A 20 7.880 -4.701 -5.895 1.00 20.31 H new ATOM 0 HG3 ARG A 20 9.008 -5.698 -4.997 1.00 20.31 H new ATOM 0 HD2 ARG A 20 6.844 -3.872 -3.946 1.00 44.52 H new ATOM 0 HD3 ARG A 20 7.129 -5.560 -3.574 1.00 44.52 H new ATOM 0 HE ARG A 20 9.155 -4.829 -2.276 1.00 51.30 H new ATOM 0 HH11 ARG A 20 6.653 -2.484 -3.107 1.00 25.14 H new ATOM 0 HH12 ARG A 20 7.024 -1.421 -1.745 1.00 25.14 H new ATOM 0 HH21 ARG A 20 9.660 -3.417 -0.541 1.00 13.42 H new ATOM 0 HH22 ARG A 20 8.713 -1.945 -0.304 1.00 13.42 H new ATOM 328 N GLU A 21 10.782 -1.124 -5.577 1.00 64.22 N ATOM 329 CA GLU A 21 11.722 -0.031 -5.326 1.00 41.33 C ATOM 330 C GLU A 21 12.961 -0.540 -4.586 1.00 22.02 C ATOM 331 O GLU A 21 14.033 0.059 -4.661 1.00 51.32 O ATOM 332 CB GLU A 21 11.073 1.083 -4.493 1.00 2.01 C ATOM 333 CG GLU A 21 9.622 1.378 -4.846 1.00 14.34 C ATOM 334 CD GLU A 21 8.652 0.571 -4.007 1.00 42.41 C ATOM 335 OE1 GLU A 21 8.378 -0.590 -4.367 1.00 52.35 O ATOM 336 OE2 GLU A 21 8.178 1.097 -2.972 1.00 65.54 O ATOM 0 H GLU A 21 9.861 -0.988 -5.159 1.00 64.22 H new ATOM 0 HA GLU A 21 12.012 0.371 -6.297 1.00 41.33 H new ATOM 0 HB2 GLU A 21 11.128 0.809 -3.439 1.00 2.01 H new ATOM 0 HB3 GLU A 21 11.655 1.996 -4.616 1.00 2.01 H new ATOM 0 HG2 GLU A 21 9.425 2.441 -4.705 1.00 14.34 H new ATOM 0 HG3 GLU A 21 9.455 1.160 -5.901 1.00 14.34 H new ATOM 343 N ASN A 22 12.805 -1.648 -3.868 1.00 72.12 N ATOM 344 CA ASN A 22 13.909 -2.231 -3.114 1.00 55.24 C ATOM 345 C ASN A 22 14.749 -3.146 -4.002 1.00 45.30 C ATOM 346 O ASN A 22 15.795 -3.635 -3.587 1.00 52.15 O ATOM 347 CB ASN A 22 13.385 -3.012 -1.898 1.00 33.45 C ATOM 348 CG ASN A 22 12.613 -4.271 -2.274 1.00 22.42 C ATOM 349 OD1 ASN A 22 11.412 -4.222 -2.533 1.00 65.42 O ATOM 350 ND2 ASN A 22 13.288 -5.410 -2.274 1.00 22.12 N ATOM 0 H ASN A 22 11.926 -2.159 -3.793 1.00 72.12 H new ATOM 0 HA ASN A 22 14.540 -1.416 -2.760 1.00 55.24 H new ATOM 0 HB2 ASN A 22 14.226 -3.287 -1.262 1.00 33.45 H new ATOM 0 HB3 ASN A 22 12.739 -2.361 -1.308 1.00 33.45 H new ATOM 0 HD21 ASN A 22 12.812 -6.285 -2.494 1.00 22.12 H new ATOM 0 HD22 ASN A 22 14.284 -5.413 -2.054 1.00 22.12 H new ATOM 357 N GLY A 23 14.289 -3.367 -5.227 1.00 42.54 N ATOM 358 CA GLY A 23 15.004 -4.236 -6.142 1.00 62.11 C ATOM 359 C GLY A 23 14.174 -5.433 -6.562 1.00 1.03 C ATOM 360 O GLY A 23 13.039 -5.596 -6.107 1.00 53.22 O ATOM 0 H GLY A 23 13.433 -2.960 -5.604 1.00 42.54 H new ATOM 0 HA2 GLY A 23 15.294 -3.669 -7.027 1.00 62.11 H new ATOM 0 HA3 GLY A 23 15.923 -4.581 -5.669 1.00 62.11 H new ATOM 364 N ASP A 24 14.729 -6.264 -7.436 1.00 2.20 N ATOM 365 CA ASP A 24 14.043 -7.467 -7.897 1.00 40.13 C ATOM 366 C ASP A 24 14.541 -8.687 -7.133 1.00 23.54 C ATOM 367 O ASP A 24 15.045 -9.649 -7.711 1.00 33.21 O ATOM 368 CB ASP A 24 14.232 -7.658 -9.410 1.00 40.21 C ATOM 369 CG ASP A 24 15.689 -7.737 -9.835 1.00 71.34 C ATOM 370 OD1 ASP A 24 16.380 -6.697 -9.806 1.00 51.11 O ATOM 371 OD2 ASP A 24 16.146 -8.834 -10.222 1.00 61.21 O ATOM 0 H ASP A 24 15.655 -6.127 -7.841 1.00 2.20 H new ATOM 0 HA ASP A 24 12.977 -7.350 -7.703 1.00 40.13 H new ATOM 0 HB2 ASP A 24 13.722 -8.570 -9.719 1.00 40.21 H new ATOM 0 HB3 ASP A 24 13.753 -6.831 -9.935 1.00 40.21 H new ATOM 376 N ASP A 25 14.387 -8.643 -5.823 1.00 41.52 N ATOM 377 CA ASP A 25 14.867 -9.714 -4.962 1.00 21.42 C ATOM 378 C ASP A 25 13.795 -10.154 -3.978 1.00 61.45 C ATOM 379 O ASP A 25 14.101 -10.661 -2.902 1.00 51.13 O ATOM 380 CB ASP A 25 16.131 -9.279 -4.209 1.00 32.12 C ATOM 381 CG ASP A 25 16.044 -7.869 -3.662 1.00 45.43 C ATOM 382 OD1 ASP A 25 15.299 -7.638 -2.691 1.00 24.33 O ATOM 383 OD2 ASP A 25 16.730 -6.979 -4.211 1.00 25.03 O ATOM 0 H ASP A 25 13.932 -7.876 -5.328 1.00 41.52 H new ATOM 0 HA ASP A 25 15.113 -10.564 -5.599 1.00 21.42 H new ATOM 0 HB2 ASP A 25 16.312 -9.971 -3.386 1.00 32.12 H new ATOM 0 HB3 ASP A 25 16.988 -9.350 -4.879 1.00 32.12 H new ATOM 388 N VAL A 26 12.534 -9.997 -4.362 1.00 1.03 N ATOM 389 CA VAL A 26 11.442 -10.444 -3.509 1.00 64.00 C ATOM 390 C VAL A 26 11.152 -11.925 -3.755 1.00 61.13 C ATOM 391 O VAL A 26 10.685 -12.302 -4.830 1.00 35.44 O ATOM 392 CB VAL A 26 10.162 -9.617 -3.743 1.00 21.51 C ATOM 393 CG1 VAL A 26 9.045 -10.082 -2.821 1.00 60.22 C ATOM 394 CG2 VAL A 26 10.440 -8.132 -3.542 1.00 52.10 C ATOM 0 H VAL A 26 12.246 -9.571 -5.243 1.00 1.03 H new ATOM 0 HA VAL A 26 11.753 -10.300 -2.474 1.00 64.00 H new ATOM 0 HB VAL A 26 9.840 -9.770 -4.773 1.00 21.51 H new ATOM 0 HG11 VAL A 26 8.151 -9.485 -3.003 1.00 60.22 H new ATOM 0 HG12 VAL A 26 8.826 -11.132 -3.015 1.00 60.22 H new ATOM 0 HG13 VAL A 26 9.356 -9.962 -1.783 1.00 60.22 H new ATOM 0 HG21 VAL A 26 9.525 -7.564 -3.711 1.00 52.10 H new ATOM 0 HG22 VAL A 26 10.789 -7.962 -2.524 1.00 52.10 H new ATOM 0 HG23 VAL A 26 11.205 -7.806 -4.247 1.00 52.10 H new ATOM 404 N PHE A 27 11.442 -12.752 -2.752 1.00 31.14 N ATOM 405 CA PHE A 27 11.300 -14.203 -2.872 1.00 13.12 C ATOM 406 C PHE A 27 9.836 -14.636 -2.773 1.00 0.22 C ATOM 407 O PHE A 27 9.240 -14.621 -1.694 1.00 2.14 O ATOM 408 CB PHE A 27 12.119 -14.916 -1.788 1.00 53.43 C ATOM 409 CG PHE A 27 13.603 -14.688 -1.884 1.00 14.14 C ATOM 410 CD1 PHE A 27 14.196 -13.616 -1.236 1.00 12.23 C ATOM 411 CD2 PHE A 27 14.404 -15.552 -2.611 1.00 1.31 C ATOM 412 CE1 PHE A 27 15.559 -13.409 -1.314 1.00 33.21 C ATOM 413 CE2 PHE A 27 15.768 -15.349 -2.692 1.00 44.04 C ATOM 414 CZ PHE A 27 16.345 -14.277 -2.043 1.00 21.22 C ATOM 0 H PHE A 27 11.779 -12.440 -1.841 1.00 31.14 H new ATOM 0 HA PHE A 27 11.676 -14.484 -3.856 1.00 13.12 H new ATOM 0 HB2 PHE A 27 11.774 -14.582 -0.810 1.00 53.43 H new ATOM 0 HB3 PHE A 27 11.923 -15.987 -1.846 1.00 53.43 H new ATOM 0 HD1 PHE A 27 13.585 -12.934 -0.663 1.00 12.23 H new ATOM 0 HD2 PHE A 27 13.958 -16.393 -3.120 1.00 1.31 H new ATOM 0 HE1 PHE A 27 16.009 -12.569 -0.805 1.00 33.21 H new ATOM 0 HE2 PHE A 27 16.382 -16.029 -3.263 1.00 44.04 H new ATOM 0 HZ PHE A 27 17.411 -14.118 -2.106 1.00 21.22 H new ATOM 424 N VAL A 28 9.268 -15.035 -3.898 1.00 13.44 N ATOM 425 CA VAL A 28 7.877 -15.458 -3.956 1.00 50.23 C ATOM 426 C VAL A 28 7.759 -16.969 -3.811 1.00 25.41 C ATOM 427 O VAL A 28 8.385 -17.731 -4.559 1.00 1.13 O ATOM 428 CB VAL A 28 7.216 -15.030 -5.281 1.00 64.43 C ATOM 429 CG1 VAL A 28 5.731 -15.359 -5.283 1.00 44.22 C ATOM 430 CG2 VAL A 28 7.438 -13.551 -5.524 1.00 73.20 C ATOM 0 H VAL A 28 9.754 -15.075 -4.794 1.00 13.44 H new ATOM 0 HA VAL A 28 7.362 -14.973 -3.127 1.00 50.23 H new ATOM 0 HB VAL A 28 7.682 -15.590 -6.092 1.00 64.43 H new ATOM 0 HG11 VAL A 28 5.290 -15.046 -6.230 1.00 44.22 H new ATOM 0 HG12 VAL A 28 5.596 -16.433 -5.157 1.00 44.22 H new ATOM 0 HG13 VAL A 28 5.241 -14.834 -4.463 1.00 44.22 H new ATOM 0 HG21 VAL A 28 6.966 -13.262 -6.463 1.00 73.20 H new ATOM 0 HG22 VAL A 28 7.000 -12.978 -4.706 1.00 73.20 H new ATOM 0 HG23 VAL A 28 8.508 -13.348 -5.578 1.00 73.20 H new ATOM 440 N HIS A 29 6.953 -17.393 -2.844 1.00 25.43 N ATOM 441 CA HIS A 29 6.717 -18.811 -2.606 1.00 62.25 C ATOM 442 C HIS A 29 5.398 -19.238 -3.239 1.00 75.25 C ATOM 443 O HIS A 29 4.560 -18.401 -3.568 1.00 60.05 O ATOM 444 CB HIS A 29 6.681 -19.127 -1.106 1.00 33.54 C ATOM 445 CG HIS A 29 7.948 -18.811 -0.368 1.00 1.23 C ATOM 446 ND1 HIS A 29 9.049 -19.641 -0.356 1.00 1.44 N ATOM 447 CD2 HIS A 29 8.269 -17.756 0.415 1.00 25.11 C ATOM 448 CE1 HIS A 29 9.988 -19.110 0.406 1.00 71.13 C ATOM 449 NE2 HIS A 29 9.541 -17.965 0.889 1.00 40.52 N ATOM 0 H HIS A 29 6.450 -16.772 -2.210 1.00 25.43 H new ATOM 0 HA HIS A 29 7.541 -19.363 -3.059 1.00 62.25 H new ATOM 0 HB2 HIS A 29 5.863 -18.569 -0.651 1.00 33.54 H new ATOM 0 HB3 HIS A 29 6.456 -20.186 -0.977 1.00 33.54 H new ATOM 0 HD1 HIS A 29 9.126 -20.526 -0.857 1.00 1.44 H new ATOM 0 HD2 HIS A 29 7.640 -16.905 0.629 1.00 25.11 H new ATOM 0 HE1 HIS A 29 10.959 -19.540 0.601 1.00 71.13 H new ATOM 458 N PHE A 30 5.212 -20.545 -3.375 1.00 1.32 N ATOM 459 CA PHE A 30 4.009 -21.101 -3.991 1.00 42.53 C ATOM 460 C PHE A 30 2.755 -20.833 -3.151 1.00 74.21 C ATOM 461 O PHE A 30 1.636 -20.888 -3.656 1.00 71.13 O ATOM 462 CB PHE A 30 4.185 -22.608 -4.225 1.00 45.54 C ATOM 463 CG PHE A 30 4.727 -23.355 -3.035 1.00 3.42 C ATOM 464 CD1 PHE A 30 3.875 -23.866 -2.070 1.00 64.45 C ATOM 465 CD2 PHE A 30 6.092 -23.545 -2.887 1.00 22.04 C ATOM 466 CE1 PHE A 30 4.373 -24.550 -0.978 1.00 21.01 C ATOM 467 CE2 PHE A 30 6.598 -24.228 -1.797 1.00 63.45 C ATOM 468 CZ PHE A 30 5.737 -24.731 -0.840 1.00 32.24 C ATOM 0 H PHE A 30 5.884 -21.247 -3.065 1.00 1.32 H new ATOM 0 HA PHE A 30 3.869 -20.601 -4.949 1.00 42.53 H new ATOM 0 HB2 PHE A 30 3.222 -23.037 -4.502 1.00 45.54 H new ATOM 0 HB3 PHE A 30 4.856 -22.758 -5.071 1.00 45.54 H new ATOM 0 HD1 PHE A 30 2.809 -23.728 -2.172 1.00 64.45 H new ATOM 0 HD2 PHE A 30 6.769 -23.155 -3.633 1.00 22.04 H new ATOM 0 HE1 PHE A 30 3.698 -24.943 -0.233 1.00 21.01 H new ATOM 0 HE2 PHE A 30 7.664 -24.368 -1.693 1.00 63.45 H new ATOM 0 HZ PHE A 30 6.129 -25.264 0.014 1.00 32.24 H new ATOM 478 N SER A 31 2.949 -20.517 -1.877 1.00 34.44 N ATOM 479 CA SER A 31 1.839 -20.272 -0.969 1.00 32.30 C ATOM 480 C SER A 31 1.233 -18.886 -1.199 1.00 40.43 C ATOM 481 O SER A 31 0.159 -18.569 -0.685 1.00 12.25 O ATOM 482 CB SER A 31 2.327 -20.407 0.473 1.00 25.20 C ATOM 483 OG SER A 31 3.428 -19.542 0.719 1.00 14.53 O ATOM 0 H SER A 31 3.870 -20.424 -1.449 1.00 34.44 H new ATOM 0 HA SER A 31 1.060 -21.009 -1.161 1.00 32.30 H new ATOM 0 HB2 SER A 31 1.514 -20.172 1.160 1.00 25.20 H new ATOM 0 HB3 SER A 31 2.620 -21.439 0.667 1.00 25.20 H new ATOM 0 HG SER A 31 3.723 -19.644 1.648 1.00 14.53 H new ATOM 489 N ALA A 32 1.924 -18.066 -1.980 1.00 22.34 N ATOM 490 CA ALA A 32 1.470 -16.714 -2.245 1.00 74.13 C ATOM 491 C ALA A 32 0.436 -16.686 -3.362 1.00 64.42 C ATOM 492 O ALA A 32 -0.530 -15.925 -3.290 1.00 34.02 O ATOM 493 CB ALA A 32 2.651 -15.818 -2.595 1.00 34.01 C ATOM 0 H ALA A 32 2.800 -18.316 -2.439 1.00 22.34 H new ATOM 0 HA ALA A 32 0.995 -16.337 -1.339 1.00 74.13 H new ATOM 0 HB1 ALA A 32 2.295 -14.807 -2.791 1.00 34.01 H new ATOM 0 HB2 ALA A 32 3.354 -15.800 -1.762 1.00 34.01 H new ATOM 0 HB3 ALA A 32 3.151 -16.205 -3.483 1.00 34.01 H new ATOM 499 N ILE A 33 0.641 -17.535 -4.371 1.00 2.42 N ATOM 500 CA ILE A 33 -0.171 -17.535 -5.596 1.00 14.53 C ATOM 501 C ILE A 33 -1.674 -17.550 -5.295 1.00 42.21 C ATOM 502 O ILE A 33 -2.155 -18.377 -4.515 1.00 44.32 O ATOM 503 CB ILE A 33 0.195 -18.734 -6.517 1.00 53.34 C ATOM 504 CG1 ILE A 33 1.532 -18.496 -7.233 1.00 1.53 C ATOM 505 CG2 ILE A 33 -0.898 -18.999 -7.543 1.00 34.13 C ATOM 506 CD1 ILE A 33 2.744 -18.535 -6.327 1.00 33.41 C ATOM 0 H ILE A 33 1.375 -18.244 -4.365 1.00 2.42 H new ATOM 0 HA ILE A 33 0.058 -16.606 -6.117 1.00 14.53 H new ATOM 0 HB ILE A 33 0.291 -19.611 -5.877 1.00 53.34 H new ATOM 0 HG12 ILE A 33 1.652 -19.249 -8.012 1.00 1.53 H new ATOM 0 HG13 ILE A 33 1.496 -17.526 -7.730 1.00 1.53 H new ATOM 0 HG21 ILE A 33 -0.611 -19.843 -8.171 1.00 34.13 H new ATOM 0 HG22 ILE A 33 -1.831 -19.230 -7.029 1.00 34.13 H new ATOM 0 HG23 ILE A 33 -1.035 -18.114 -8.165 1.00 34.13 H new ATOM 0 HD11 ILE A 33 3.644 -18.357 -6.916 1.00 33.41 H new ATOM 0 HD12 ILE A 33 2.652 -17.763 -5.563 1.00 33.41 H new ATOM 0 HD13 ILE A 33 2.810 -19.513 -5.849 1.00 33.41 H new ATOM 518 N GLN A 34 -2.400 -16.612 -5.906 1.00 75.40 N ATOM 519 CA GLN A 34 -3.840 -16.493 -5.703 1.00 45.41 C ATOM 520 C GLN A 34 -4.580 -17.468 -6.610 1.00 14.11 C ATOM 521 O GLN A 34 -4.040 -17.922 -7.621 1.00 35.44 O ATOM 522 CB GLN A 34 -4.321 -15.056 -5.974 1.00 75.32 C ATOM 523 CG GLN A 34 -4.388 -14.676 -7.453 1.00 63.21 C ATOM 524 CD GLN A 34 -3.029 -14.398 -8.080 1.00 44.52 C ATOM 525 OE1 GLN A 34 -2.109 -13.852 -7.300 1.00 1.43 O flip ATOM 526 NE2 GLN A 34 -2.816 -14.645 -9.267 1.00 4.05 N flip ATOM 0 H GLN A 34 -2.010 -15.922 -6.548 1.00 75.40 H new ATOM 0 HA GLN A 34 -4.056 -16.735 -4.662 1.00 45.41 H new ATOM 0 HB2 GLN A 34 -5.310 -14.929 -5.535 1.00 75.32 H new ATOM 0 HB3 GLN A 34 -3.654 -14.361 -5.464 1.00 75.32 H new ATOM 0 HG2 GLN A 34 -4.873 -15.482 -8.004 1.00 63.21 H new ATOM 0 HG3 GLN A 34 -5.016 -13.792 -7.563 1.00 63.21 H new ATOM 0 HE21 GLN A 34 -3.548 -15.066 -9.840 1.00 4.05 H new ATOM 0 HE22 GLN A 34 -1.908 -14.429 -9.678 1.00 4.05 H new ATOM 535 N GLY A 35 -5.817 -17.782 -6.259 1.00 3.53 N ATOM 536 CA GLY A 35 -6.574 -18.741 -7.027 1.00 43.45 C ATOM 537 C GLY A 35 -7.388 -18.096 -8.127 1.00 13.31 C ATOM 538 O GLY A 35 -8.557 -17.761 -7.934 1.00 34.04 O ATOM 0 H GLY A 35 -6.308 -17.389 -5.456 1.00 3.53 H new ATOM 0 HA2 GLY A 35 -5.892 -19.469 -7.465 1.00 43.45 H new ATOM 0 HA3 GLY A 35 -7.241 -19.289 -6.361 1.00 43.45 H new ATOM 542 N ASP A 36 -6.766 -17.928 -9.283 1.00 72.30 N ATOM 543 CA ASP A 36 -7.471 -17.501 -10.485 1.00 4.21 C ATOM 544 C ASP A 36 -7.452 -18.633 -11.492 1.00 12.31 C ATOM 545 O ASP A 36 -8.434 -19.350 -11.675 1.00 1.24 O ATOM 546 CB ASP A 36 -6.824 -16.258 -11.118 1.00 30.22 C ATOM 547 CG ASP A 36 -7.016 -14.992 -10.307 1.00 12.33 C ATOM 548 OD1 ASP A 36 -8.161 -14.714 -9.888 1.00 73.52 O ATOM 549 OD2 ASP A 36 -6.026 -14.248 -10.117 1.00 40.35 O ATOM 0 H ASP A 36 -5.767 -18.082 -9.416 1.00 72.30 H new ATOM 0 HA ASP A 36 -8.492 -17.243 -10.205 1.00 4.21 H new ATOM 0 HB2 ASP A 36 -5.757 -16.439 -11.245 1.00 30.22 H new ATOM 0 HB3 ASP A 36 -7.242 -16.108 -12.113 1.00 30.22 H new ATOM 554 N GLY A 37 -6.308 -18.783 -12.128 1.00 61.13 N ATOM 555 CA GLY A 37 -6.081 -19.879 -13.038 1.00 24.34 C ATOM 556 C GLY A 37 -4.631 -19.930 -13.444 1.00 73.41 C ATOM 557 O GLY A 37 -4.281 -20.470 -14.490 1.00 4.24 O ATOM 0 H GLY A 37 -5.515 -18.150 -12.027 1.00 61.13 H new ATOM 0 HA2 GLY A 37 -6.366 -20.819 -12.565 1.00 24.34 H new ATOM 0 HA3 GLY A 37 -6.709 -19.763 -13.921 1.00 24.34 H new ATOM 561 N PHE A 38 -3.780 -19.362 -12.599 1.00 61.04 N ATOM 562 CA PHE A 38 -2.368 -19.232 -12.904 1.00 34.22 C ATOM 563 C PHE A 38 -1.530 -19.779 -11.759 1.00 3.41 C ATOM 564 O PHE A 38 -1.435 -19.154 -10.707 1.00 21.42 O ATOM 565 CB PHE A 38 -1.998 -17.760 -13.135 1.00 13.35 C ATOM 566 CG PHE A 38 -2.861 -17.055 -14.142 1.00 23.25 C ATOM 567 CD1 PHE A 38 -2.709 -17.298 -15.496 1.00 70.23 C ATOM 568 CD2 PHE A 38 -3.820 -16.142 -13.732 1.00 43.33 C ATOM 569 CE1 PHE A 38 -3.501 -16.649 -16.424 1.00 61.54 C ATOM 570 CE2 PHE A 38 -4.614 -15.490 -14.655 1.00 24.14 C ATOM 571 CZ PHE A 38 -4.454 -15.743 -16.003 1.00 4.22 C ATOM 0 H PHE A 38 -4.050 -18.983 -11.691 1.00 61.04 H new ATOM 0 HA PHE A 38 -2.165 -19.801 -13.811 1.00 34.22 H new ATOM 0 HB2 PHE A 38 -2.061 -17.229 -12.185 1.00 13.35 H new ATOM 0 HB3 PHE A 38 -0.960 -17.706 -13.463 1.00 13.35 H new ATOM 0 HD1 PHE A 38 -1.963 -18.003 -15.831 1.00 70.23 H new ATOM 0 HD2 PHE A 38 -3.948 -15.938 -12.679 1.00 43.33 H new ATOM 0 HE1 PHE A 38 -3.375 -16.850 -17.478 1.00 61.54 H new ATOM 0 HE2 PHE A 38 -5.360 -14.783 -14.323 1.00 24.14 H new ATOM 0 HZ PHE A 38 -5.073 -15.233 -16.726 1.00 4.22 H new ATOM 581 N LYS A 39 -0.947 -20.953 -11.951 1.00 73.00 N ATOM 582 CA LYS A 39 -0.031 -21.508 -10.958 1.00 20.21 C ATOM 583 C LYS A 39 1.349 -20.891 -11.153 1.00 51.00 C ATOM 584 O LYS A 39 2.208 -20.936 -10.270 1.00 40.44 O ATOM 585 CB LYS A 39 0.039 -23.046 -11.029 1.00 11.25 C ATOM 586 CG LYS A 39 0.726 -23.619 -12.268 1.00 13.12 C ATOM 587 CD LYS A 39 -0.170 -23.601 -13.501 1.00 11.44 C ATOM 588 CE LYS A 39 -1.495 -24.308 -13.250 1.00 74.14 C ATOM 589 NZ LYS A 39 -2.322 -24.393 -14.482 1.00 34.31 N ATOM 0 H LYS A 39 -1.088 -21.537 -12.775 1.00 73.00 H new ATOM 0 HA LYS A 39 -0.407 -21.260 -9.965 1.00 20.21 H new ATOM 0 HB2 LYS A 39 0.562 -23.409 -10.145 1.00 11.25 H new ATOM 0 HB3 LYS A 39 -0.976 -23.441 -10.983 1.00 11.25 H new ATOM 0 HG2 LYS A 39 1.631 -23.047 -12.473 1.00 13.12 H new ATOM 0 HG3 LYS A 39 1.036 -24.644 -12.065 1.00 13.12 H new ATOM 0 HD2 LYS A 39 -0.359 -22.569 -13.797 1.00 11.44 H new ATOM 0 HD3 LYS A 39 0.346 -24.082 -14.332 1.00 11.44 H new ATOM 0 HE2 LYS A 39 -1.304 -25.312 -12.871 1.00 74.14 H new ATOM 0 HE3 LYS A 39 -2.049 -23.776 -12.477 1.00 74.14 H new ATOM 0 HZ1 LYS A 39 -3.215 -24.881 -14.268 1.00 34.31 H new ATOM 0 HZ2 LYS A 39 -2.526 -23.434 -14.830 1.00 34.31 H new ATOM 0 HZ3 LYS A 39 -1.804 -24.923 -15.212 1.00 34.31 H new ATOM 603 N SER A 40 1.542 -20.317 -12.328 1.00 40.13 N ATOM 604 CA SER A 40 2.724 -19.539 -12.631 1.00 63.42 C ATOM 605 C SER A 40 2.292 -18.116 -12.963 1.00 75.30 C ATOM 606 O SER A 40 1.161 -17.898 -13.399 1.00 63.13 O ATOM 607 CB SER A 40 3.476 -20.163 -13.809 1.00 63.01 C ATOM 608 OG SER A 40 3.740 -21.537 -13.569 1.00 13.41 O ATOM 0 H SER A 40 0.878 -20.380 -13.100 1.00 40.13 H new ATOM 0 HA SER A 40 3.396 -19.526 -11.773 1.00 63.42 H new ATOM 0 HB2 SER A 40 2.887 -20.055 -14.720 1.00 63.01 H new ATOM 0 HB3 SER A 40 4.414 -19.631 -13.970 1.00 63.01 H new ATOM 0 HG SER A 40 4.220 -21.917 -14.335 1.00 13.41 H new ATOM 614 N LEU A 41 3.171 -17.153 -12.760 1.00 20.24 N ATOM 615 CA LEU A 41 2.813 -15.764 -12.987 1.00 34.15 C ATOM 616 C LEU A 41 3.468 -15.240 -14.254 1.00 11.45 C ATOM 617 O LEU A 41 4.572 -15.653 -14.614 1.00 73.12 O ATOM 618 CB LEU A 41 3.209 -14.895 -11.790 1.00 33.42 C ATOM 619 CG LEU A 41 2.482 -15.208 -10.478 1.00 32.33 C ATOM 620 CD1 LEU A 41 2.935 -14.262 -9.375 1.00 71.42 C ATOM 621 CD2 LEU A 41 0.975 -15.126 -10.668 1.00 13.00 C ATOM 0 H LEU A 41 4.128 -17.303 -12.442 1.00 20.24 H new ATOM 0 HA LEU A 41 1.731 -15.713 -13.107 1.00 34.15 H new ATOM 0 HB2 LEU A 41 4.281 -15.001 -11.625 1.00 33.42 H new ATOM 0 HB3 LEU A 41 3.028 -13.851 -12.045 1.00 33.42 H new ATOM 0 HG LEU A 41 2.735 -16.226 -10.181 1.00 32.33 H new ATOM 0 HD11 LEU A 41 2.407 -14.501 -8.452 1.00 71.42 H new ATOM 0 HD12 LEU A 41 4.008 -14.373 -9.219 1.00 71.42 H new ATOM 0 HD13 LEU A 41 2.715 -13.234 -9.664 1.00 71.42 H new ATOM 0 HD21 LEU A 41 0.477 -15.351 -9.725 1.00 13.00 H new ATOM 0 HD22 LEU A 41 0.703 -14.121 -10.991 1.00 13.00 H new ATOM 0 HD23 LEU A 41 0.664 -15.847 -11.424 1.00 13.00 H new ATOM 633 N ASP A 42 2.776 -14.333 -14.925 1.00 22.42 N ATOM 634 CA ASP A 42 3.245 -13.786 -16.189 1.00 65.34 C ATOM 635 C ASP A 42 4.220 -12.641 -15.948 1.00 22.33 C ATOM 636 O ASP A 42 3.892 -11.659 -15.276 1.00 4.40 O ATOM 637 CB ASP A 42 2.053 -13.302 -17.014 1.00 14.44 C ATOM 638 CG ASP A 42 2.444 -12.866 -18.410 1.00 24.02 C ATOM 639 OD1 ASP A 42 2.780 -13.738 -19.235 1.00 45.43 O ATOM 640 OD2 ASP A 42 2.381 -11.654 -18.700 1.00 11.41 O ATOM 0 H ASP A 42 1.881 -13.957 -14.612 1.00 22.42 H new ATOM 0 HA ASP A 42 3.767 -14.569 -16.740 1.00 65.34 H new ATOM 0 HB2 ASP A 42 1.315 -14.101 -17.081 1.00 14.44 H new ATOM 0 HB3 ASP A 42 1.575 -12.469 -16.499 1.00 14.44 H new ATOM 645 N GLU A 43 5.421 -12.775 -16.487 1.00 73.35 N ATOM 646 CA GLU A 43 6.448 -11.765 -16.304 1.00 34.25 C ATOM 647 C GLU A 43 6.035 -10.439 -16.935 1.00 44.41 C ATOM 648 O GLU A 43 5.586 -10.383 -18.080 1.00 34.13 O ATOM 649 CB GLU A 43 7.812 -12.245 -16.831 1.00 24.32 C ATOM 650 CG GLU A 43 7.777 -13.090 -18.104 1.00 51.41 C ATOM 651 CD GLU A 43 7.426 -12.306 -19.353 1.00 54.43 C ATOM 652 OE1 GLU A 43 8.121 -11.312 -19.651 1.00 34.44 O ATOM 653 OE2 GLU A 43 6.479 -12.704 -20.062 1.00 74.33 O ATOM 0 H GLU A 43 5.708 -13.573 -17.054 1.00 73.35 H new ATOM 0 HA GLU A 43 6.559 -11.597 -15.233 1.00 34.25 H new ATOM 0 HB2 GLU A 43 8.436 -11.371 -17.016 1.00 24.32 H new ATOM 0 HB3 GLU A 43 8.299 -12.825 -16.047 1.00 24.32 H new ATOM 0 HG2 GLU A 43 8.751 -13.559 -18.243 1.00 51.41 H new ATOM 0 HG3 GLU A 43 7.051 -13.893 -17.975 1.00 51.41 H new ATOM 660 N GLY A 44 6.147 -9.376 -16.157 1.00 44.22 N ATOM 661 CA GLY A 44 5.772 -8.068 -16.642 1.00 73.31 C ATOM 662 C GLY A 44 4.454 -7.585 -16.066 1.00 63.51 C ATOM 663 O GLY A 44 4.066 -6.439 -16.286 1.00 71.44 O ATOM 0 H GLY A 44 6.491 -9.396 -15.197 1.00 44.22 H new ATOM 0 HA2 GLY A 44 6.556 -7.354 -16.392 1.00 73.31 H new ATOM 0 HA3 GLY A 44 5.700 -8.095 -17.729 1.00 73.31 H new ATOM 667 N GLN A 45 3.746 -8.452 -15.344 1.00 22.32 N ATOM 668 CA GLN A 45 2.497 -8.040 -14.710 1.00 24.22 C ATOM 669 C GLN A 45 2.761 -7.498 -13.307 1.00 31.00 C ATOM 670 O GLN A 45 3.730 -7.893 -12.645 1.00 43.14 O ATOM 671 CB GLN A 45 1.490 -9.195 -14.645 1.00 43.33 C ATOM 672 CG GLN A 45 1.815 -10.245 -13.595 1.00 50.11 C ATOM 673 CD GLN A 45 0.740 -11.307 -13.474 1.00 15.41 C ATOM 674 OE1 GLN A 45 1.138 -12.505 -13.081 1.00 41.11 O flip ATOM 675 NE2 GLN A 45 -0.436 -11.055 -13.721 1.00 15.42 N flip ATOM 0 H GLN A 45 4.009 -9.425 -15.186 1.00 22.32 H new ATOM 0 HA GLN A 45 2.065 -7.249 -15.323 1.00 24.22 H new ATOM 0 HB2 GLN A 45 0.500 -8.788 -14.442 1.00 43.33 H new ATOM 0 HB3 GLN A 45 1.442 -9.676 -15.622 1.00 43.33 H new ATOM 0 HG2 GLN A 45 2.763 -10.721 -13.845 1.00 50.11 H new ATOM 0 HG3 GLN A 45 1.948 -9.757 -12.629 1.00 50.11 H new ATOM 0 HE21 GLN A 45 -0.704 -10.118 -14.022 1.00 15.42 H new ATOM 0 HE22 GLN A 45 -1.144 -11.783 -13.625 1.00 15.42 H new ATOM 684 N ALA A 46 1.908 -6.586 -12.867 1.00 71.15 N ATOM 685 CA ALA A 46 2.014 -6.016 -11.534 1.00 20.40 C ATOM 686 C ALA A 46 1.128 -6.779 -10.562 1.00 40.25 C ATOM 687 O ALA A 46 -0.012 -7.115 -10.884 1.00 34.23 O ATOM 688 CB ALA A 46 1.637 -4.541 -11.553 1.00 65.44 C ATOM 0 H ALA A 46 1.130 -6.223 -13.418 1.00 71.15 H new ATOM 0 HA ALA A 46 3.049 -6.102 -11.202 1.00 20.40 H new ATOM 0 HB1 ALA A 46 1.722 -4.131 -10.547 1.00 65.44 H new ATOM 0 HB2 ALA A 46 2.308 -4.003 -12.222 1.00 65.44 H new ATOM 0 HB3 ALA A 46 0.611 -4.432 -11.904 1.00 65.44 H new ATOM 694 N VAL A 47 1.661 -7.071 -9.389 1.00 21.21 N ATOM 695 CA VAL A 47 0.918 -7.780 -8.360 1.00 50.41 C ATOM 696 C VAL A 47 1.216 -7.190 -6.985 1.00 45.34 C ATOM 697 O VAL A 47 2.316 -6.694 -6.736 1.00 64.54 O ATOM 698 CB VAL A 47 1.258 -9.288 -8.345 1.00 2.12 C ATOM 699 CG1 VAL A 47 0.761 -9.979 -9.610 1.00 65.02 C ATOM 700 CG2 VAL A 47 2.757 -9.500 -8.166 1.00 61.21 C ATOM 0 H VAL A 47 2.615 -6.826 -9.123 1.00 21.21 H new ATOM 0 HA VAL A 47 -0.141 -7.665 -8.592 1.00 50.41 H new ATOM 0 HB VAL A 47 0.744 -9.739 -7.496 1.00 2.12 H new ATOM 0 HG11 VAL A 47 1.015 -11.038 -9.570 1.00 65.02 H new ATOM 0 HG12 VAL A 47 -0.321 -9.868 -9.684 1.00 65.02 H new ATOM 0 HG13 VAL A 47 1.233 -9.526 -10.482 1.00 65.02 H new ATOM 0 HG21 VAL A 47 2.975 -10.568 -8.158 1.00 61.21 H new ATOM 0 HG22 VAL A 47 3.292 -9.026 -8.989 1.00 61.21 H new ATOM 0 HG23 VAL A 47 3.077 -9.057 -7.223 1.00 61.21 H new ATOM 710 N THR A 48 0.231 -7.232 -6.106 1.00 24.42 N ATOM 711 CA THR A 48 0.393 -6.762 -4.740 1.00 12.53 C ATOM 712 C THR A 48 0.666 -7.964 -3.841 1.00 20.24 C ATOM 713 O THR A 48 0.264 -9.066 -4.176 1.00 1.13 O ATOM 714 CB THR A 48 -0.880 -6.035 -4.266 1.00 15.14 C ATOM 715 OG1 THR A 48 -1.371 -5.176 -5.309 1.00 51.31 O ATOM 716 CG2 THR A 48 -0.608 -5.210 -3.019 1.00 12.43 C ATOM 0 H THR A 48 -0.700 -7.591 -6.316 1.00 24.42 H new ATOM 0 HA THR A 48 1.226 -6.060 -4.693 1.00 12.53 H new ATOM 0 HB THR A 48 -1.629 -6.790 -4.026 1.00 15.14 H new ATOM 0 HG1 THR A 48 -2.341 -5.070 -5.216 1.00 51.31 H new ATOM 0 HG21 THR A 48 -1.524 -4.708 -2.708 1.00 12.43 H new ATOM 0 HG22 THR A 48 -0.262 -5.864 -2.218 1.00 12.43 H new ATOM 0 HG23 THR A 48 0.158 -4.465 -3.235 1.00 12.43 H new ATOM 724 N PHE A 49 1.358 -7.781 -2.730 1.00 32.04 N ATOM 725 CA PHE A 49 1.634 -8.903 -1.841 1.00 14.02 C ATOM 726 C PHE A 49 1.982 -8.430 -0.441 1.00 42.34 C ATOM 727 O PHE A 49 2.286 -7.254 -0.228 1.00 0.14 O ATOM 728 CB PHE A 49 2.780 -9.759 -2.397 1.00 75.40 C ATOM 729 CG PHE A 49 4.066 -9.000 -2.595 1.00 11.45 C ATOM 730 CD1 PHE A 49 4.999 -8.909 -1.573 1.00 54.11 C ATOM 731 CD2 PHE A 49 4.341 -8.379 -3.803 1.00 34.04 C ATOM 732 CE1 PHE A 49 6.177 -8.211 -1.752 1.00 51.33 C ATOM 733 CE2 PHE A 49 5.517 -7.680 -3.986 1.00 0.41 C ATOM 734 CZ PHE A 49 6.436 -7.597 -2.959 1.00 22.13 C ATOM 0 H PHE A 49 1.735 -6.884 -2.423 1.00 32.04 H new ATOM 0 HA PHE A 49 0.728 -9.506 -1.783 1.00 14.02 H new ATOM 0 HB2 PHE A 49 2.962 -10.592 -1.717 1.00 75.40 H new ATOM 0 HB3 PHE A 49 2.471 -10.187 -3.351 1.00 75.40 H new ATOM 0 HD1 PHE A 49 4.802 -9.390 -0.626 1.00 54.11 H new ATOM 0 HD2 PHE A 49 3.627 -8.443 -4.611 1.00 34.04 H new ATOM 0 HE1 PHE A 49 6.895 -8.146 -0.947 1.00 51.33 H new ATOM 0 HE2 PHE A 49 5.718 -7.198 -4.932 1.00 0.41 H new ATOM 0 HZ PHE A 49 7.357 -7.051 -3.101 1.00 22.13 H new ATOM 744 N ASP A 50 1.922 -9.353 0.512 1.00 63.50 N ATOM 745 CA ASP A 50 2.365 -9.066 1.870 1.00 13.41 C ATOM 746 C ASP A 50 3.819 -9.484 2.033 1.00 31.40 C ATOM 747 O ASP A 50 4.143 -10.674 2.033 1.00 3.52 O ATOM 748 CB ASP A 50 1.491 -9.781 2.902 1.00 2.34 C ATOM 749 CG ASP A 50 1.886 -9.443 4.328 1.00 20.14 C ATOM 750 OD1 ASP A 50 1.901 -8.241 4.673 1.00 51.41 O ATOM 751 OD2 ASP A 50 2.151 -10.373 5.119 1.00 35.41 O ATOM 0 H ASP A 50 1.573 -10.301 0.370 1.00 63.50 H new ATOM 0 HA ASP A 50 2.273 -7.994 2.042 1.00 13.41 H new ATOM 0 HB2 ASP A 50 0.448 -9.508 2.742 1.00 2.34 H new ATOM 0 HB3 ASP A 50 1.565 -10.858 2.753 1.00 2.34 H new ATOM 756 N VAL A 51 4.696 -8.499 2.135 1.00 32.13 N ATOM 757 CA VAL A 51 6.121 -8.759 2.243 1.00 70.53 C ATOM 758 C VAL A 51 6.535 -8.934 3.704 1.00 71.21 C ATOM 759 O VAL A 51 6.203 -8.112 4.561 1.00 74.44 O ATOM 760 CB VAL A 51 6.950 -7.629 1.579 1.00 14.21 C ATOM 761 CG1 VAL A 51 6.610 -6.269 2.172 1.00 41.43 C ATOM 762 CG2 VAL A 51 8.442 -7.910 1.695 1.00 3.52 C ATOM 0 H VAL A 51 4.445 -7.510 2.145 1.00 32.13 H new ATOM 0 HA VAL A 51 6.327 -9.688 1.712 1.00 70.53 H new ATOM 0 HB VAL A 51 6.687 -7.606 0.521 1.00 14.21 H new ATOM 0 HG11 VAL A 51 7.209 -5.500 1.684 1.00 41.43 H new ATOM 0 HG12 VAL A 51 5.552 -6.058 2.016 1.00 41.43 H new ATOM 0 HG13 VAL A 51 6.826 -6.274 3.240 1.00 41.43 H new ATOM 0 HG21 VAL A 51 9.002 -7.103 1.222 1.00 3.52 H new ATOM 0 HG22 VAL A 51 8.719 -7.976 2.747 1.00 3.52 H new ATOM 0 HG23 VAL A 51 8.674 -8.852 1.199 1.00 3.52 H new ATOM 772 N GLU A 52 7.233 -10.025 3.984 1.00 33.42 N ATOM 773 CA GLU A 52 7.739 -10.286 5.323 1.00 72.22 C ATOM 774 C GLU A 52 9.202 -10.689 5.260 1.00 3.13 C ATOM 775 O GLU A 52 9.599 -11.476 4.399 1.00 55.11 O ATOM 776 CB GLU A 52 6.939 -11.398 6.005 1.00 43.00 C ATOM 777 CG GLU A 52 5.465 -11.084 6.185 1.00 73.50 C ATOM 778 CD GLU A 52 4.758 -12.125 7.025 1.00 71.41 C ATOM 779 OE1 GLU A 52 4.516 -13.241 6.523 1.00 14.43 O ATOM 780 OE2 GLU A 52 4.455 -11.838 8.203 1.00 15.23 O ATOM 0 H GLU A 52 7.462 -10.745 3.299 1.00 33.42 H new ATOM 0 HA GLU A 52 7.635 -9.370 5.905 1.00 72.22 H new ATOM 0 HB2 GLU A 52 7.035 -12.312 5.418 1.00 43.00 H new ATOM 0 HB3 GLU A 52 7.378 -11.599 6.982 1.00 43.00 H new ATOM 0 HG2 GLU A 52 5.358 -10.106 6.655 1.00 73.50 H new ATOM 0 HG3 GLU A 52 4.986 -11.022 5.208 1.00 73.50 H new ATOM 787 N GLU A 53 10.008 -10.143 6.154 1.00 74.10 N ATOM 788 CA GLU A 53 11.399 -10.541 6.243 1.00 1.25 C ATOM 789 C GLU A 53 11.636 -11.356 7.500 1.00 74.44 C ATOM 790 O GLU A 53 11.568 -10.838 8.614 1.00 64.42 O ATOM 791 CB GLU A 53 12.328 -9.330 6.235 1.00 51.22 C ATOM 792 CG GLU A 53 12.349 -8.570 4.923 1.00 21.24 C ATOM 793 CD GLU A 53 13.441 -7.525 4.895 1.00 14.34 C ATOM 794 OE1 GLU A 53 14.580 -7.864 4.515 1.00 55.21 O ATOM 795 OE2 GLU A 53 13.176 -6.369 5.283 1.00 0.13 O ATOM 0 H GLU A 53 9.724 -9.428 6.824 1.00 74.10 H new ATOM 0 HA GLU A 53 11.623 -11.151 5.368 1.00 1.25 H new ATOM 0 HB2 GLU A 53 12.026 -8.649 7.031 1.00 51.22 H new ATOM 0 HB3 GLU A 53 13.340 -9.661 6.466 1.00 51.22 H new ATOM 0 HG2 GLU A 53 12.495 -9.270 4.100 1.00 21.24 H new ATOM 0 HG3 GLU A 53 11.383 -8.090 4.766 1.00 21.24 H new ATOM 802 N GLY A 54 11.884 -12.638 7.313 1.00 51.54 N ATOM 803 CA GLY A 54 12.285 -13.478 8.415 1.00 64.35 C ATOM 804 C GLY A 54 13.779 -13.394 8.633 1.00 23.34 C ATOM 805 O GLY A 54 14.391 -12.353 8.385 1.00 41.32 O ATOM 0 H GLY A 54 11.814 -13.114 6.414 1.00 51.54 H new ATOM 0 HA2 GLY A 54 11.762 -13.172 9.321 1.00 64.35 H new ATOM 0 HA3 GLY A 54 11.999 -14.511 8.215 1.00 64.35 H new ATOM 809 N GLN A 55 14.383 -14.480 9.079 1.00 3.14 N ATOM 810 CA GLN A 55 15.830 -14.516 9.241 1.00 15.15 C ATOM 811 C GLN A 55 16.483 -14.991 7.946 1.00 41.52 C ATOM 812 O GLN A 55 17.668 -15.329 7.903 1.00 72.13 O ATOM 813 CB GLN A 55 16.217 -15.396 10.429 1.00 61.44 C ATOM 814 CG GLN A 55 15.590 -14.917 11.729 1.00 73.42 C ATOM 815 CD GLN A 55 16.184 -15.558 12.967 1.00 45.30 C ATOM 816 OE1 GLN A 55 16.656 -16.695 12.938 1.00 31.52 O ATOM 817 NE2 GLN A 55 16.158 -14.827 14.069 1.00 71.40 N ATOM 0 H GLN A 55 13.902 -15.343 9.334 1.00 3.14 H new ATOM 0 HA GLN A 55 16.194 -13.511 9.454 1.00 15.15 H new ATOM 0 HB2 GLN A 55 15.906 -16.423 10.235 1.00 61.44 H new ATOM 0 HB3 GLN A 55 17.302 -15.406 10.533 1.00 61.44 H new ATOM 0 HG2 GLN A 55 15.705 -13.835 11.800 1.00 73.42 H new ATOM 0 HG3 GLN A 55 14.520 -15.122 11.703 1.00 73.42 H new ATOM 0 HE21 GLN A 55 15.758 -13.889 14.050 1.00 71.40 H new ATOM 0 HE22 GLN A 55 16.538 -15.201 14.938 1.00 71.40 H new ATOM 826 N ARG A 56 15.679 -15.002 6.891 1.00 35.35 N ATOM 827 CA ARG A 56 16.148 -15.271 5.540 1.00 31.01 C ATOM 828 C ARG A 56 15.893 -14.037 4.679 1.00 45.34 C ATOM 829 O ARG A 56 15.686 -12.944 5.212 1.00 2.32 O ATOM 830 CB ARG A 56 15.430 -16.488 4.950 1.00 33.21 C ATOM 831 CG ARG A 56 15.595 -17.752 5.778 1.00 54.14 C ATOM 832 CD ARG A 56 14.938 -18.954 5.114 1.00 4.12 C ATOM 833 NE ARG A 56 15.581 -19.312 3.849 1.00 4.42 N ATOM 834 CZ ARG A 56 15.489 -20.516 3.282 1.00 62.33 C ATOM 835 NH1 ARG A 56 14.828 -21.493 3.885 1.00 3.22 N ATOM 836 NH2 ARG A 56 16.086 -20.750 2.123 1.00 62.02 N ATOM 0 H ARG A 56 14.677 -14.823 6.950 1.00 35.35 H new ATOM 0 HA ARG A 56 17.215 -15.492 5.563 1.00 31.01 H new ATOM 0 HB2 ARG A 56 14.368 -16.262 4.855 1.00 33.21 H new ATOM 0 HB3 ARG A 56 15.808 -16.670 3.944 1.00 33.21 H new ATOM 0 HG2 ARG A 56 16.656 -17.954 5.926 1.00 54.14 H new ATOM 0 HG3 ARG A 56 15.159 -17.599 6.765 1.00 54.14 H new ATOM 0 HD2 ARG A 56 14.976 -19.806 5.792 1.00 4.12 H new ATOM 0 HD3 ARG A 56 13.885 -18.736 4.935 1.00 4.12 H new ATOM 0 HE ARG A 56 16.132 -18.598 3.372 1.00 4.42 H new ATOM 0 HH11 ARG A 56 14.385 -21.327 4.789 1.00 3.22 H new ATOM 0 HH12 ARG A 56 14.762 -22.411 3.445 1.00 3.22 H new ATOM 0 HH21 ARG A 56 16.616 -20.009 1.664 1.00 62.02 H new ATOM 0 HH22 ARG A 56 16.015 -21.671 1.690 1.00 62.02 H new ATOM 850 N GLY A 57 15.913 -14.201 3.364 1.00 2.14 N ATOM 851 CA GLY A 57 15.638 -13.086 2.473 1.00 52.20 C ATOM 852 C GLY A 57 14.193 -12.619 2.554 1.00 74.03 C ATOM 853 O GLY A 57 13.352 -13.313 3.135 1.00 3.10 O ATOM 0 H GLY A 57 16.114 -15.085 2.896 1.00 2.14 H new ATOM 0 HA2 GLY A 57 16.299 -12.256 2.720 1.00 52.20 H new ATOM 0 HA3 GLY A 57 15.865 -13.380 1.448 1.00 52.20 H new ATOM 857 N PRO A 58 13.877 -11.444 1.980 1.00 10.31 N ATOM 858 CA PRO A 58 12.515 -10.895 1.979 1.00 25.11 C ATOM 859 C PRO A 58 11.559 -11.768 1.175 1.00 70.44 C ATOM 860 O PRO A 58 11.764 -11.999 -0.019 1.00 73.01 O ATOM 861 CB PRO A 58 12.676 -9.520 1.319 1.00 64.01 C ATOM 862 CG PRO A 58 13.934 -9.615 0.526 1.00 23.43 C ATOM 863 CD PRO A 58 14.826 -10.561 1.278 1.00 75.11 C ATOM 0 HA PRO A 58 12.091 -10.842 2.982 1.00 25.11 H new ATOM 0 HB2 PRO A 58 11.824 -9.287 0.680 1.00 64.01 H new ATOM 0 HB3 PRO A 58 12.740 -8.729 2.066 1.00 64.01 H new ATOM 0 HG2 PRO A 58 13.734 -9.983 -0.480 1.00 23.43 H new ATOM 0 HG3 PRO A 58 14.403 -8.637 0.420 1.00 23.43 H new ATOM 0 HD2 PRO A 58 15.474 -11.122 0.605 1.00 75.11 H new ATOM 0 HD3 PRO A 58 15.474 -10.032 1.977 1.00 75.11 H new ATOM 871 N GLN A 59 10.514 -12.250 1.825 1.00 15.31 N ATOM 872 CA GLN A 59 9.624 -13.213 1.206 1.00 31.35 C ATOM 873 C GLN A 59 8.244 -12.618 0.970 1.00 24.21 C ATOM 874 O GLN A 59 7.746 -11.827 1.774 1.00 3.44 O ATOM 875 CB GLN A 59 9.529 -14.456 2.087 1.00 73.55 C ATOM 876 CG GLN A 59 10.891 -15.037 2.426 1.00 21.31 C ATOM 877 CD GLN A 59 10.825 -16.178 3.415 1.00 41.21 C ATOM 878 OE1 GLN A 59 9.864 -16.946 3.435 1.00 43.23 O ATOM 879 NE2 GLN A 59 11.845 -16.292 4.245 1.00 71.24 N ATOM 0 H GLN A 59 10.262 -11.990 2.779 1.00 15.31 H new ATOM 0 HA GLN A 59 10.031 -13.489 0.233 1.00 31.35 H new ATOM 0 HB2 GLN A 59 9.006 -14.204 3.009 1.00 73.55 H new ATOM 0 HB3 GLN A 59 8.932 -15.213 1.578 1.00 73.55 H new ATOM 0 HG2 GLN A 59 11.367 -15.386 1.510 1.00 21.31 H new ATOM 0 HG3 GLN A 59 11.524 -14.248 2.833 1.00 21.31 H new ATOM 0 HE21 GLN A 59 12.621 -15.632 4.193 1.00 71.24 H new ATOM 0 HE22 GLN A 59 11.857 -17.040 4.939 1.00 71.24 H new ATOM 888 N ALA A 60 7.648 -12.993 -0.148 1.00 10.05 N ATOM 889 CA ALA A 60 6.315 -12.544 -0.501 1.00 40.53 C ATOM 890 C ALA A 60 5.285 -13.610 -0.160 1.00 22.12 C ATOM 891 O ALA A 60 5.354 -14.737 -0.664 1.00 1.24 O ATOM 892 CB ALA A 60 6.248 -12.210 -1.981 1.00 63.41 C ATOM 0 H ALA A 60 8.074 -13.616 -0.834 1.00 10.05 H new ATOM 0 HA ALA A 60 6.090 -11.646 0.075 1.00 40.53 H new ATOM 0 HB1 ALA A 60 5.242 -11.874 -2.233 1.00 63.41 H new ATOM 0 HB2 ALA A 60 6.962 -11.419 -2.208 1.00 63.41 H new ATOM 0 HB3 ALA A 60 6.491 -13.097 -2.566 1.00 63.41 H new ATOM 898 N ALA A 61 4.344 -13.257 0.698 1.00 24.35 N ATOM 899 CA ALA A 61 3.266 -14.157 1.059 1.00 55.45 C ATOM 900 C ALA A 61 1.929 -13.497 0.758 1.00 11.31 C ATOM 901 O ALA A 61 1.746 -12.318 1.045 1.00 34.34 O ATOM 902 CB ALA A 61 3.363 -14.540 2.528 1.00 22.23 C ATOM 0 H ALA A 61 4.306 -12.348 1.159 1.00 24.35 H new ATOM 0 HA ALA A 61 3.348 -15.070 0.469 1.00 55.45 H new ATOM 0 HB1 ALA A 61 2.547 -15.216 2.782 1.00 22.23 H new ATOM 0 HB2 ALA A 61 4.316 -15.036 2.712 1.00 22.23 H new ATOM 0 HB3 ALA A 61 3.296 -13.643 3.143 1.00 22.23 H new ATOM 908 N ASN A 62 1.007 -14.267 0.181 1.00 14.51 N ATOM 909 CA ASN A 62 -0.301 -13.757 -0.249 1.00 54.20 C ATOM 910 C ASN A 62 -0.134 -12.693 -1.329 1.00 13.54 C ATOM 911 O ASN A 62 0.158 -11.532 -1.030 1.00 43.51 O ATOM 912 CB ASN A 62 -1.105 -13.164 0.919 1.00 5.33 C ATOM 913 CG ASN A 62 -1.226 -14.103 2.099 1.00 74.12 C ATOM 914 OD1 ASN A 62 -2.157 -14.906 2.185 1.00 32.12 O ATOM 915 ND2 ASN A 62 -0.289 -13.995 3.024 1.00 14.15 N ATOM 0 H ASN A 62 1.142 -15.261 -0.003 1.00 14.51 H new ATOM 0 HA ASN A 62 -0.853 -14.608 -0.648 1.00 54.20 H new ATOM 0 HB2 ASN A 62 -0.629 -12.240 1.246 1.00 5.33 H new ATOM 0 HB3 ASN A 62 -2.103 -12.902 0.568 1.00 5.33 H new ATOM 0 HD21 ASN A 62 -0.318 -14.591 3.851 1.00 14.15 H new ATOM 0 HD22 ASN A 62 0.463 -13.316 2.911 1.00 14.15 H new ATOM 922 N VAL A 63 -0.301 -13.089 -2.586 1.00 4.21 N ATOM 923 CA VAL A 63 -0.187 -12.144 -3.685 1.00 41.33 C ATOM 924 C VAL A 63 -1.563 -11.796 -4.261 1.00 1.45 C ATOM 925 O VAL A 63 -2.290 -12.650 -4.773 1.00 33.52 O ATOM 926 CB VAL A 63 0.781 -12.638 -4.797 1.00 3.43 C ATOM 927 CG1 VAL A 63 0.363 -13.984 -5.360 1.00 2.32 C ATOM 928 CG2 VAL A 63 0.888 -11.611 -5.913 1.00 43.22 C ATOM 0 H VAL A 63 -0.513 -14.047 -2.865 1.00 4.21 H new ATOM 0 HA VAL A 63 0.248 -11.234 -3.273 1.00 41.33 H new ATOM 0 HB VAL A 63 1.761 -12.764 -4.336 1.00 3.43 H new ATOM 0 HG11 VAL A 63 1.068 -14.290 -6.133 1.00 2.32 H new ATOM 0 HG12 VAL A 63 0.356 -14.726 -4.562 1.00 2.32 H new ATOM 0 HG13 VAL A 63 -0.635 -13.904 -5.790 1.00 2.32 H new ATOM 0 HG21 VAL A 63 1.570 -11.977 -6.680 1.00 43.22 H new ATOM 0 HG22 VAL A 63 -0.096 -11.446 -6.351 1.00 43.22 H new ATOM 0 HG23 VAL A 63 1.267 -10.672 -5.509 1.00 43.22 H new ATOM 938 N GLN A 64 -1.905 -10.528 -4.138 1.00 72.43 N ATOM 939 CA GLN A 64 -3.153 -9.978 -4.633 1.00 40.42 C ATOM 940 C GLN A 64 -2.998 -9.558 -6.093 1.00 40.33 C ATOM 941 O GLN A 64 -1.919 -9.138 -6.514 1.00 62.42 O ATOM 942 CB GLN A 64 -3.541 -8.772 -3.771 1.00 13.45 C ATOM 943 CG GLN A 64 -4.660 -7.916 -4.341 1.00 65.23 C ATOM 944 CD GLN A 64 -4.762 -6.576 -3.646 1.00 62.42 C ATOM 945 OE1 GLN A 64 -4.114 -5.607 -4.045 1.00 34.11 O ATOM 946 NE2 GLN A 64 -5.578 -6.506 -2.611 1.00 23.54 N ATOM 0 H GLN A 64 -1.310 -9.836 -3.681 1.00 72.43 H new ATOM 0 HA GLN A 64 -3.937 -10.733 -4.575 1.00 40.42 H new ATOM 0 HB2 GLN A 64 -3.841 -9.129 -2.786 1.00 13.45 H new ATOM 0 HB3 GLN A 64 -2.660 -8.146 -3.629 1.00 13.45 H new ATOM 0 HG2 GLN A 64 -4.489 -7.759 -5.406 1.00 65.23 H new ATOM 0 HG3 GLN A 64 -5.607 -8.447 -4.245 1.00 65.23 H new ATOM 0 HE21 GLN A 64 -6.096 -7.333 -2.313 1.00 23.54 H new ATOM 0 HE22 GLN A 64 -5.690 -5.625 -2.109 1.00 23.54 H new ATOM 955 N LYS A 65 -4.073 -9.669 -6.856 1.00 73.52 N ATOM 956 CA LYS A 65 -4.042 -9.319 -8.267 1.00 73.21 C ATOM 957 C LYS A 65 -4.233 -7.815 -8.442 1.00 50.20 C ATOM 958 O LYS A 65 -4.916 -7.168 -7.642 1.00 31.20 O ATOM 959 CB LYS A 65 -5.131 -10.082 -9.018 1.00 34.24 C ATOM 960 CG LYS A 65 -4.754 -10.447 -10.443 1.00 20.22 C ATOM 961 CD LYS A 65 -3.478 -11.273 -10.473 1.00 13.33 C ATOM 962 CE LYS A 65 -3.352 -12.056 -11.766 1.00 71.44 C ATOM 963 NZ LYS A 65 -4.509 -12.975 -11.973 1.00 1.12 N ATOM 0 H LYS A 65 -4.979 -9.999 -6.522 1.00 73.52 H new ATOM 0 HA LYS A 65 -3.071 -9.596 -8.678 1.00 73.21 H new ATOM 0 HB2 LYS A 65 -5.366 -10.994 -8.470 1.00 34.24 H new ATOM 0 HB3 LYS A 65 -6.038 -9.478 -9.036 1.00 34.24 H new ATOM 0 HG2 LYS A 65 -5.566 -11.008 -10.906 1.00 20.22 H new ATOM 0 HG3 LYS A 65 -4.618 -9.539 -11.031 1.00 20.22 H new ATOM 0 HD2 LYS A 65 -2.616 -10.616 -10.359 1.00 13.33 H new ATOM 0 HD3 LYS A 65 -3.469 -11.961 -9.628 1.00 13.33 H new ATOM 0 HE2 LYS A 65 -3.283 -11.363 -12.605 1.00 71.44 H new ATOM 0 HE3 LYS A 65 -2.427 -12.633 -11.753 1.00 71.44 H new ATOM 0 HZ1 LYS A 65 -4.199 -13.807 -12.515 1.00 1.12 H new ATOM 0 HZ2 LYS A 65 -4.879 -13.281 -11.050 1.00 1.12 H new ATOM 0 HZ3 LYS A 65 -5.257 -12.479 -12.498 1.00 1.12 H new ATOM 977 N ALA A 66 -3.625 -7.264 -9.480 1.00 41.12 N ATOM 978 CA ALA A 66 -3.712 -5.839 -9.748 1.00 24.51 C ATOM 979 C ALA A 66 -4.326 -5.596 -11.119 1.00 72.32 C ATOM 980 O ALA A 66 -3.660 -5.899 -12.130 1.00 51.32 O ATOM 981 CB ALA A 66 -2.338 -5.195 -9.655 1.00 14.01 C ATOM 982 OXT ALA A 66 -5.474 -5.109 -11.182 1.00 0.00 O ATOM 0 H ALA A 66 -3.064 -7.785 -10.153 1.00 41.12 H new ATOM 0 HA ALA A 66 -4.355 -5.382 -8.996 1.00 24.51 H new ATOM 0 HB1 ALA A 66 -2.422 -4.127 -9.859 1.00 14.01 H new ATOM 0 HB2 ALA A 66 -1.934 -5.343 -8.653 1.00 14.01 H new ATOM 0 HB3 ALA A 66 -1.672 -5.652 -10.386 1.00 14.01 H new