USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=9 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 45 GLN : amide:sc= -3.29! C(o=-2!,f=-1.7!) USER MOD Set 1.2: A 65 LYS NZ :NH3+ 137:sc= 1.27 (180deg=1.1) USER MOD Set 2.1: A 29 HIS : no HD1:sc= -0.976 K(o=0.29,f=-0.59!) USER MOD Set 2.2: A 59 GLN : amide:sc= 1.26 K(o=0.29,f=-2.7) USER MOD Set 3.1: A 3 GLN : amide:sc= 0.972 K(o=1.8,f=0.76) USER MOD Set 3.2: A 48 THR OG1 : rot 180:sc= 0.844 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -156:sc= 1.08 (180deg=0.0728) USER MOD Single : A 10 ASN :FLIP amide:sc= -3.26! C(o=-7.8!,f=-3.3!) USER MOD Single : A 13 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0306) USER MOD Single : A 22 ASN : amide:sc= -0.536 K(o=-0.54,f=-1.1) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.905 X(o=-0.9,f=-0.97) USER MOD Single : A 39 LYS NZ :NH3+ 170:sc= -0.0106 (180deg=-0.119) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 ASN : amide:sc= -0.104 X(o=-0.1,f=0) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 2.753 -3.861 -0.883 1.00 32.44 N ATOM 21 CA GLU A 2 3.870 -4.367 -1.656 1.00 42.32 C ATOM 22 C GLU A 2 3.450 -4.692 -3.080 1.00 75.43 C ATOM 23 O GLU A 2 3.023 -5.802 -3.371 1.00 65.42 O ATOM 24 CB GLU A 2 4.471 -5.606 -0.979 1.00 31.04 C ATOM 25 CG GLU A 2 5.438 -5.304 0.162 1.00 12.13 C ATOM 26 CD GLU A 2 4.899 -4.300 1.163 1.00 64.33 C ATOM 27 OE1 GLU A 2 4.016 -4.669 1.962 1.00 22.13 O ATOM 28 OE2 GLU A 2 5.352 -3.135 1.146 1.00 12.42 O ATOM 0 HA GLU A 2 4.630 -3.587 -1.699 1.00 42.32 H new ATOM 0 HB2 GLU A 2 3.659 -6.223 -0.595 1.00 31.04 H new ATOM 0 HB3 GLU A 2 4.992 -6.198 -1.732 1.00 31.04 H new ATOM 0 HG2 GLU A 2 5.675 -6.232 0.682 1.00 12.13 H new ATOM 0 HG3 GLU A 2 6.371 -4.925 -0.254 1.00 12.13 H new ATOM 35 N GLN A 3 3.534 -3.711 -3.960 1.00 61.02 N ATOM 36 CA GLN A 3 3.254 -3.943 -5.367 1.00 24.51 C ATOM 37 C GLN A 3 4.535 -3.815 -6.178 1.00 10.14 C ATOM 38 O GLN A 3 5.265 -2.829 -6.048 1.00 31.14 O ATOM 39 CB GLN A 3 2.194 -2.973 -5.888 1.00 31.44 C ATOM 40 CG GLN A 3 1.820 -3.219 -7.340 1.00 75.24 C ATOM 41 CD GLN A 3 0.638 -2.391 -7.794 1.00 1.52 C ATOM 42 OE1 GLN A 3 0.796 -1.272 -8.281 1.00 71.52 O ATOM 43 NE2 GLN A 3 -0.557 -2.933 -7.633 1.00 20.30 N ATOM 0 H GLN A 3 3.792 -2.752 -3.729 1.00 61.02 H new ATOM 0 HA GLN A 3 2.861 -4.954 -5.476 1.00 24.51 H new ATOM 0 HB2 GLN A 3 1.300 -3.056 -5.270 1.00 31.44 H new ATOM 0 HB3 GLN A 3 2.561 -1.952 -5.782 1.00 31.44 H new ATOM 0 HG2 GLN A 3 2.678 -2.995 -7.974 1.00 75.24 H new ATOM 0 HG3 GLN A 3 1.590 -4.276 -7.476 1.00 75.24 H new ATOM 0 HE21 GLN A 3 -0.644 -3.864 -7.225 1.00 20.30 H new ATOM 0 HE22 GLN A 3 -1.392 -2.420 -7.917 1.00 20.30 H new ATOM 52 N GLY A 4 4.809 -4.814 -7.001 1.00 2.43 N ATOM 53 CA GLY A 4 6.021 -4.805 -7.792 1.00 20.44 C ATOM 54 C GLY A 4 5.874 -5.593 -9.073 1.00 71.14 C ATOM 55 O GLY A 4 4.833 -6.206 -9.316 1.00 25.51 O ATOM 0 H GLY A 4 4.214 -5.631 -7.136 1.00 2.43 H new ATOM 0 HA2 GLY A 4 6.290 -3.776 -8.030 1.00 20.44 H new ATOM 0 HA3 GLY A 4 6.839 -5.220 -7.204 1.00 20.44 H new ATOM 59 N THR A 5 6.919 -5.582 -9.884 1.00 15.24 N ATOM 60 CA THR A 5 6.912 -6.273 -11.157 1.00 75.14 C ATOM 61 C THR A 5 7.546 -7.655 -11.018 1.00 24.52 C ATOM 62 O THR A 5 8.620 -7.800 -10.434 1.00 62.31 O ATOM 63 CB THR A 5 7.664 -5.445 -12.220 1.00 24.02 C ATOM 64 OG1 THR A 5 7.034 -4.162 -12.366 1.00 22.33 O ATOM 65 CG2 THR A 5 7.682 -6.156 -13.562 1.00 5.14 C ATOM 0 H THR A 5 7.791 -5.095 -9.677 1.00 15.24 H new ATOM 0 HA THR A 5 5.878 -6.397 -11.477 1.00 75.14 H new ATOM 0 HB THR A 5 8.694 -5.319 -11.886 1.00 24.02 H new ATOM 0 HG1 THR A 5 7.514 -3.637 -13.040 1.00 22.33 H new ATOM 0 HG21 THR A 5 8.219 -5.547 -14.289 1.00 5.14 H new ATOM 0 HG22 THR A 5 8.181 -7.119 -13.457 1.00 5.14 H new ATOM 0 HG23 THR A 5 6.659 -6.313 -13.905 1.00 5.14 H new ATOM 73 N VAL A 6 6.859 -8.666 -11.532 1.00 23.40 N ATOM 74 CA VAL A 6 7.350 -10.034 -11.477 1.00 71.24 C ATOM 75 C VAL A 6 8.568 -10.200 -12.377 1.00 31.42 C ATOM 76 O VAL A 6 8.460 -10.131 -13.606 1.00 21.52 O ATOM 77 CB VAL A 6 6.264 -11.047 -11.904 1.00 34.51 C ATOM 78 CG1 VAL A 6 6.781 -12.476 -11.796 1.00 75.30 C ATOM 79 CG2 VAL A 6 5.002 -10.868 -11.073 1.00 51.30 C ATOM 0 H VAL A 6 5.955 -8.562 -11.994 1.00 23.40 H new ATOM 0 HA VAL A 6 7.626 -10.235 -10.442 1.00 71.24 H new ATOM 0 HB VAL A 6 6.015 -10.854 -12.948 1.00 34.51 H new ATOM 0 HG11 VAL A 6 5.998 -13.170 -12.102 1.00 75.30 H new ATOM 0 HG12 VAL A 6 7.649 -12.599 -12.444 1.00 75.30 H new ATOM 0 HG13 VAL A 6 7.066 -12.683 -10.765 1.00 75.30 H new ATOM 0 HG21 VAL A 6 4.251 -11.592 -11.391 1.00 51.30 H new ATOM 0 HG22 VAL A 6 5.235 -11.025 -10.020 1.00 51.30 H new ATOM 0 HG23 VAL A 6 4.615 -9.859 -11.212 1.00 51.30 H new ATOM 89 N LYS A 7 9.724 -10.395 -11.757 1.00 71.34 N ATOM 90 CA LYS A 7 10.964 -10.610 -12.487 1.00 42.15 C ATOM 91 C LYS A 7 10.865 -11.900 -13.288 1.00 34.15 C ATOM 92 O LYS A 7 11.060 -11.901 -14.506 1.00 53.22 O ATOM 93 CB LYS A 7 12.147 -10.673 -11.513 1.00 14.10 C ATOM 94 CG LYS A 7 13.506 -10.802 -12.190 1.00 53.22 C ATOM 95 CD LYS A 7 13.869 -9.548 -12.971 1.00 75.41 C ATOM 96 CE LYS A 7 13.990 -8.335 -12.063 1.00 73.51 C ATOM 97 NZ LYS A 7 14.412 -7.123 -12.812 1.00 23.22 N ATOM 0 H LYS A 7 9.828 -10.408 -10.742 1.00 71.34 H new ATOM 0 HA LYS A 7 11.128 -9.778 -13.172 1.00 42.15 H new ATOM 0 HB2 LYS A 7 12.144 -9.774 -10.897 1.00 14.10 H new ATOM 0 HB3 LYS A 7 12.006 -11.520 -10.842 1.00 14.10 H new ATOM 0 HG2 LYS A 7 14.270 -10.995 -11.437 1.00 53.22 H new ATOM 0 HG3 LYS A 7 13.497 -11.660 -12.863 1.00 53.22 H new ATOM 0 HD2 LYS A 7 14.812 -9.706 -13.495 1.00 75.41 H new ATOM 0 HD3 LYS A 7 13.110 -9.360 -13.730 1.00 75.41 H new ATOM 0 HE2 LYS A 7 13.032 -8.147 -11.578 1.00 73.51 H new ATOM 0 HE3 LYS A 7 14.711 -8.543 -11.273 1.00 73.51 H new ATOM 0 HZ1 LYS A 7 14.868 -6.453 -12.160 1.00 23.22 H new ATOM 0 HZ2 LYS A 7 15.085 -7.393 -13.558 1.00 23.22 H new ATOM 0 HZ3 LYS A 7 13.579 -6.674 -13.243 1.00 23.22 H new ATOM 111 N TRP A 8 10.562 -12.987 -12.580 1.00 2.04 N ATOM 112 CA TRP A 8 10.296 -14.285 -13.191 1.00 30.41 C ATOM 113 C TRP A 8 10.059 -15.313 -12.093 1.00 10.41 C ATOM 114 O TRP A 8 10.310 -15.036 -10.921 1.00 23.33 O ATOM 115 CB TRP A 8 11.455 -14.741 -14.088 1.00 72.12 C ATOM 116 CG TRP A 8 10.996 -15.602 -15.222 1.00 0.44 C ATOM 117 CD1 TRP A 8 10.226 -15.203 -16.272 1.00 54.34 C ATOM 118 CD2 TRP A 8 11.267 -16.996 -15.429 1.00 11.21 C ATOM 119 NE1 TRP A 8 9.989 -16.258 -17.115 1.00 21.10 N ATOM 120 CE2 TRP A 8 10.620 -17.371 -16.622 1.00 71.13 C ATOM 121 CE3 TRP A 8 11.988 -17.960 -14.725 1.00 44.23 C ATOM 122 CZ2 TRP A 8 10.672 -18.668 -17.124 1.00 21.42 C ATOM 123 CZ3 TRP A 8 12.041 -19.248 -15.224 1.00 3.22 C ATOM 124 CH2 TRP A 8 11.388 -19.591 -16.414 1.00 15.42 C ATOM 0 H TRP A 8 10.494 -12.990 -11.562 1.00 2.04 H new ATOM 0 HA TRP A 8 9.411 -14.191 -13.820 1.00 30.41 H new ATOM 0 HB2 TRP A 8 11.969 -13.866 -14.485 1.00 72.12 H new ATOM 0 HB3 TRP A 8 12.180 -15.291 -13.488 1.00 72.12 H new ATOM 0 HD1 TRP A 8 9.855 -14.199 -16.420 1.00 54.34 H new ATOM 0 HE1 TRP A 8 9.434 -16.221 -17.970 1.00 21.10 H new ATOM 0 HE3 TRP A 8 12.496 -17.705 -13.807 1.00 44.23 H new ATOM 0 HZ2 TRP A 8 10.166 -18.935 -18.040 1.00 21.42 H new ATOM 0 HZ3 TRP A 8 12.596 -20.003 -14.687 1.00 3.22 H new ATOM 0 HH2 TRP A 8 11.451 -20.606 -16.779 1.00 15.42 H new ATOM 135 N PHE A 9 9.566 -16.482 -12.463 1.00 71.32 N ATOM 136 CA PHE A 9 9.374 -17.556 -11.505 1.00 63.44 C ATOM 137 C PHE A 9 10.134 -18.796 -11.966 1.00 31.52 C ATOM 138 O PHE A 9 9.667 -19.559 -12.807 1.00 14.25 O ATOM 139 CB PHE A 9 7.876 -17.846 -11.285 1.00 2.21 C ATOM 140 CG PHE A 9 7.124 -18.317 -12.505 1.00 22.24 C ATOM 141 CD1 PHE A 9 6.939 -17.484 -13.598 1.00 35.23 C ATOM 142 CD2 PHE A 9 6.596 -19.600 -12.551 1.00 72.14 C ATOM 143 CE1 PHE A 9 6.247 -17.921 -14.710 1.00 54.43 C ATOM 144 CE2 PHE A 9 5.903 -20.039 -13.661 1.00 43.32 C ATOM 145 CZ PHE A 9 5.729 -19.199 -14.742 1.00 70.55 C ATOM 0 H PHE A 9 9.292 -16.711 -13.418 1.00 71.32 H new ATOM 0 HA PHE A 9 9.776 -17.248 -10.540 1.00 63.44 H new ATOM 0 HB2 PHE A 9 7.780 -18.602 -10.505 1.00 2.21 H new ATOM 0 HB3 PHE A 9 7.399 -16.940 -10.912 1.00 2.21 H new ATOM 0 HD1 PHE A 9 7.341 -16.482 -13.579 1.00 35.23 H new ATOM 0 HD2 PHE A 9 6.729 -20.262 -11.708 1.00 72.14 H new ATOM 0 HE1 PHE A 9 6.111 -17.262 -15.555 1.00 54.43 H new ATOM 0 HE2 PHE A 9 5.497 -21.040 -13.684 1.00 43.32 H new ATOM 0 HZ PHE A 9 5.188 -19.542 -15.612 1.00 70.55 H new ATOM 155 N ASN A 10 11.332 -18.966 -11.434 1.00 62.21 N ATOM 156 CA ASN A 10 12.207 -20.056 -11.843 1.00 13.24 C ATOM 157 C ASN A 10 11.655 -21.411 -11.399 1.00 1.11 C ATOM 158 O ASN A 10 12.029 -21.948 -10.356 1.00 44.13 O ATOM 159 CB ASN A 10 13.628 -19.827 -11.310 1.00 24.25 C ATOM 160 CG ASN A 10 13.660 -19.467 -9.834 1.00 20.21 C ATOM 161 OD1 ASN A 10 13.928 -20.445 -8.985 1.00 61.30 O flip ATOM 162 ND2 ASN A 10 13.470 -18.313 -9.463 1.00 72.50 N flip ATOM 0 H ASN A 10 11.725 -18.360 -10.713 1.00 62.21 H new ATOM 0 HA ASN A 10 12.250 -20.070 -12.932 1.00 13.24 H new ATOM 0 HB2 ASN A 10 14.220 -20.728 -11.471 1.00 24.25 H new ATOM 0 HB3 ASN A 10 14.100 -19.029 -11.883 1.00 24.25 H new ATOM 0 HD21 ASN A 10 13.266 -17.584 -10.147 1.00 72.50 H new ATOM 0 HD22 ASN A 10 13.516 -18.082 -8.471 1.00 72.50 H new ATOM 169 N ALA A 11 10.753 -21.953 -12.212 1.00 70.53 N ATOM 170 CA ALA A 11 10.102 -23.231 -11.931 1.00 3.10 C ATOM 171 C ALA A 11 11.109 -24.374 -11.869 1.00 63.24 C ATOM 172 O ALA A 11 10.848 -25.408 -11.258 1.00 65.42 O ATOM 173 CB ALA A 11 9.040 -23.517 -12.983 1.00 45.04 C ATOM 0 H ALA A 11 10.452 -21.519 -13.085 1.00 70.53 H new ATOM 0 HA ALA A 11 9.628 -23.158 -10.952 1.00 3.10 H new ATOM 0 HB1 ALA A 11 8.560 -24.471 -12.766 1.00 45.04 H new ATOM 0 HB2 ALA A 11 8.292 -22.724 -12.970 1.00 45.04 H new ATOM 0 HB3 ALA A 11 9.506 -23.561 -13.968 1.00 45.04 H new ATOM 179 N GLU A 12 12.259 -24.176 -12.504 1.00 72.22 N ATOM 180 CA GLU A 12 13.342 -25.151 -12.473 1.00 25.14 C ATOM 181 C GLU A 12 13.772 -25.424 -11.033 1.00 60.23 C ATOM 182 O GLU A 12 14.050 -26.562 -10.659 1.00 74.54 O ATOM 183 CB GLU A 12 14.526 -24.636 -13.292 1.00 40.15 C ATOM 184 CG GLU A 12 15.706 -25.587 -13.311 1.00 52.52 C ATOM 185 CD GLU A 12 16.869 -25.056 -14.119 1.00 63.01 C ATOM 186 OE1 GLU A 12 17.601 -24.179 -13.610 1.00 33.24 O ATOM 187 OE2 GLU A 12 17.062 -25.519 -15.259 1.00 21.44 O ATOM 0 H GLU A 12 12.466 -23.340 -13.051 1.00 72.22 H new ATOM 0 HA GLU A 12 12.989 -26.085 -12.909 1.00 25.14 H new ATOM 0 HB2 GLU A 12 14.198 -24.455 -14.316 1.00 40.15 H new ATOM 0 HB3 GLU A 12 14.849 -23.677 -12.887 1.00 40.15 H new ATOM 0 HG2 GLU A 12 16.034 -25.773 -12.288 1.00 52.52 H new ATOM 0 HG3 GLU A 12 15.389 -26.545 -13.724 1.00 52.52 H new ATOM 194 N LYS A 13 13.812 -24.371 -10.227 1.00 24.11 N ATOM 195 CA LYS A 13 14.143 -24.503 -8.812 1.00 43.21 C ATOM 196 C LYS A 13 12.871 -24.449 -7.970 1.00 73.11 C ATOM 197 O LYS A 13 12.888 -24.722 -6.773 1.00 61.24 O ATOM 198 CB LYS A 13 15.107 -23.395 -8.377 1.00 72.25 C ATOM 199 CG LYS A 13 16.462 -23.445 -9.068 1.00 3.14 C ATOM 200 CD LYS A 13 17.303 -22.215 -8.745 1.00 70.21 C ATOM 201 CE LYS A 13 17.641 -22.116 -7.262 1.00 10.33 C ATOM 202 NZ LYS A 13 18.567 -23.192 -6.822 1.00 54.32 N ATOM 0 H LYS A 13 13.620 -23.416 -10.528 1.00 24.11 H new ATOM 0 HA LYS A 13 14.631 -25.466 -8.660 1.00 43.21 H new ATOM 0 HB2 LYS A 13 14.645 -22.428 -8.575 1.00 72.25 H new ATOM 0 HB3 LYS A 13 15.258 -23.461 -7.300 1.00 72.25 H new ATOM 0 HG2 LYS A 13 16.996 -24.343 -8.758 1.00 3.14 H new ATOM 0 HG3 LYS A 13 16.319 -23.516 -10.146 1.00 3.14 H new ATOM 0 HD2 LYS A 13 18.226 -22.247 -9.324 1.00 70.21 H new ATOM 0 HD3 LYS A 13 16.764 -21.319 -9.053 1.00 70.21 H new ATOM 0 HE2 LYS A 13 18.093 -21.145 -7.059 1.00 10.33 H new ATOM 0 HE3 LYS A 13 16.722 -22.169 -6.678 1.00 10.33 H new ATOM 0 HZ1 LYS A 13 18.835 -23.035 -5.829 1.00 54.32 H new ATOM 0 HZ2 LYS A 13 18.095 -24.114 -6.912 1.00 54.32 H new ATOM 0 HZ3 LYS A 13 19.420 -23.180 -7.417 1.00 54.32 H new ATOM 216 N GLY A 14 11.773 -24.081 -8.616 1.00 50.31 N ATOM 217 CA GLY A 14 10.494 -24.003 -7.942 1.00 71.13 C ATOM 218 C GLY A 14 10.371 -22.772 -7.069 1.00 22.33 C ATOM 219 O GLY A 14 9.873 -22.854 -5.947 1.00 1.54 O ATOM 0 H GLY A 14 11.747 -23.833 -9.605 1.00 50.31 H new ATOM 0 HA2 GLY A 14 9.696 -23.999 -8.684 1.00 71.13 H new ATOM 0 HA3 GLY A 14 10.355 -24.894 -7.329 1.00 71.13 H new ATOM 223 N PHE A 15 10.809 -21.628 -7.584 1.00 23.01 N ATOM 224 CA PHE A 15 10.774 -20.385 -6.818 1.00 5.11 C ATOM 225 C PHE A 15 10.366 -19.226 -7.715 1.00 51.22 C ATOM 226 O PHE A 15 10.092 -19.422 -8.897 1.00 32.05 O ATOM 227 CB PHE A 15 12.140 -20.081 -6.188 1.00 73.05 C ATOM 228 CG PHE A 15 12.636 -21.135 -5.235 1.00 62.50 C ATOM 229 CD1 PHE A 15 11.931 -21.435 -4.079 1.00 0.34 C ATOM 230 CD2 PHE A 15 13.815 -21.816 -5.491 1.00 72.12 C ATOM 231 CE1 PHE A 15 12.392 -22.396 -3.200 1.00 25.54 C ATOM 232 CE2 PHE A 15 14.280 -22.779 -4.616 1.00 65.11 C ATOM 233 CZ PHE A 15 13.568 -23.070 -3.469 1.00 12.21 C ATOM 0 H PHE A 15 11.191 -21.534 -8.525 1.00 23.01 H new ATOM 0 HA PHE A 15 10.042 -20.508 -6.020 1.00 5.11 H new ATOM 0 HB2 PHE A 15 12.873 -19.955 -6.984 1.00 73.05 H new ATOM 0 HB3 PHE A 15 12.078 -19.130 -5.658 1.00 73.05 H new ATOM 0 HD1 PHE A 15 11.011 -20.911 -3.863 1.00 0.34 H new ATOM 0 HD2 PHE A 15 14.377 -21.591 -6.385 1.00 72.12 H new ATOM 0 HE1 PHE A 15 11.834 -22.620 -2.303 1.00 25.54 H new ATOM 0 HE2 PHE A 15 15.200 -23.304 -4.829 1.00 65.11 H new ATOM 0 HZ PHE A 15 13.929 -23.823 -2.784 1.00 12.21 H new ATOM 243 N GLY A 16 10.320 -18.029 -7.148 1.00 21.53 N ATOM 244 CA GLY A 16 10.029 -16.851 -7.936 1.00 64.35 C ATOM 245 C GLY A 16 10.753 -15.624 -7.420 1.00 72.34 C ATOM 246 O GLY A 16 11.227 -15.610 -6.281 1.00 73.50 O ATOM 0 H GLY A 16 10.479 -17.853 -6.156 1.00 21.53 H new ATOM 0 HA2 GLY A 16 10.314 -17.030 -8.973 1.00 64.35 H new ATOM 0 HA3 GLY A 16 8.955 -16.667 -7.928 1.00 64.35 H new ATOM 250 N PHE A 17 10.849 -14.603 -8.262 1.00 55.21 N ATOM 251 CA PHE A 17 11.474 -13.340 -7.886 1.00 45.40 C ATOM 252 C PHE A 17 10.647 -12.159 -8.383 1.00 63.43 C ATOM 253 O PHE A 17 10.148 -12.168 -9.513 1.00 33.14 O ATOM 254 CB PHE A 17 12.893 -13.239 -8.455 1.00 42.21 C ATOM 255 CG PHE A 17 13.896 -14.122 -7.767 1.00 35.53 C ATOM 256 CD1 PHE A 17 14.525 -13.698 -6.607 1.00 1.50 C ATOM 257 CD2 PHE A 17 14.214 -15.369 -8.279 1.00 4.54 C ATOM 258 CE1 PHE A 17 15.450 -14.503 -5.972 1.00 74.45 C ATOM 259 CE2 PHE A 17 15.141 -16.178 -7.646 1.00 10.11 C ATOM 260 CZ PHE A 17 15.758 -15.743 -6.492 1.00 23.13 C ATOM 0 H PHE A 17 10.498 -14.626 -9.220 1.00 55.21 H new ATOM 0 HA PHE A 17 11.525 -13.311 -6.798 1.00 45.40 H new ATOM 0 HB2 PHE A 17 12.867 -13.494 -9.514 1.00 42.21 H new ATOM 0 HB3 PHE A 17 13.228 -12.204 -8.385 1.00 42.21 H new ATOM 0 HD1 PHE A 17 14.289 -12.728 -6.195 1.00 1.50 H new ATOM 0 HD2 PHE A 17 13.733 -15.714 -9.182 1.00 4.54 H new ATOM 0 HE1 PHE A 17 15.932 -14.162 -5.068 1.00 74.45 H new ATOM 0 HE2 PHE A 17 15.381 -17.148 -8.055 1.00 10.11 H new ATOM 0 HZ PHE A 17 16.482 -16.373 -5.996 1.00 23.13 H new ATOM 270 N ILE A 18 10.508 -11.151 -7.532 1.00 54.31 N ATOM 271 CA ILE A 18 9.787 -9.930 -7.878 1.00 72.14 C ATOM 272 C ILE A 18 10.672 -8.713 -7.599 1.00 31.45 C ATOM 273 O ILE A 18 11.499 -8.738 -6.687 1.00 52.11 O ATOM 274 CB ILE A 18 8.455 -9.817 -7.087 1.00 11.35 C ATOM 275 CG1 ILE A 18 7.492 -10.928 -7.516 1.00 54.22 C ATOM 276 CG2 ILE A 18 7.804 -8.451 -7.280 1.00 33.42 C ATOM 277 CD1 ILE A 18 6.189 -10.937 -6.747 1.00 13.23 C ATOM 0 H ILE A 18 10.889 -11.155 -6.586 1.00 54.31 H new ATOM 0 HA ILE A 18 9.542 -9.966 -8.939 1.00 72.14 H new ATOM 0 HB ILE A 18 8.684 -9.930 -6.027 1.00 11.35 H new ATOM 0 HG12 ILE A 18 7.275 -10.818 -8.579 1.00 54.22 H new ATOM 0 HG13 ILE A 18 7.985 -11.892 -7.389 1.00 54.22 H new ATOM 0 HG21 ILE A 18 6.874 -8.407 -6.712 1.00 33.42 H new ATOM 0 HG22 ILE A 18 8.481 -7.672 -6.928 1.00 33.42 H new ATOM 0 HG23 ILE A 18 7.591 -8.296 -8.338 1.00 33.42 H new ATOM 0 HD11 ILE A 18 5.560 -11.751 -7.107 1.00 13.23 H new ATOM 0 HD12 ILE A 18 6.394 -11.079 -5.686 1.00 13.23 H new ATOM 0 HD13 ILE A 18 5.673 -9.988 -6.894 1.00 13.23 H new ATOM 289 N GLU A 19 10.514 -7.663 -8.397 1.00 2.24 N ATOM 290 CA GLU A 19 11.302 -6.451 -8.234 1.00 14.33 C ATOM 291 C GLU A 19 10.395 -5.254 -7.955 1.00 44.12 C ATOM 292 O GLU A 19 9.386 -5.055 -8.634 1.00 20.01 O ATOM 293 CB GLU A 19 12.136 -6.200 -9.492 1.00 14.41 C ATOM 294 CG GLU A 19 13.032 -4.975 -9.407 1.00 51.03 C ATOM 295 CD GLU A 19 13.781 -4.723 -10.696 1.00 52.14 C ATOM 296 OE1 GLU A 19 13.232 -4.045 -11.585 1.00 31.21 O ATOM 297 OE2 GLU A 19 14.922 -5.211 -10.835 1.00 64.14 O ATOM 0 H GLU A 19 9.844 -7.629 -9.166 1.00 2.24 H new ATOM 0 HA GLU A 19 11.971 -6.581 -7.383 1.00 14.33 H new ATOM 0 HB2 GLU A 19 12.754 -7.077 -9.686 1.00 14.41 H new ATOM 0 HB3 GLU A 19 11.465 -6.088 -10.344 1.00 14.41 H new ATOM 0 HG2 GLU A 19 12.427 -4.101 -9.164 1.00 51.03 H new ATOM 0 HG3 GLU A 19 13.746 -5.105 -8.594 1.00 51.03 H new ATOM 304 N ARG A 20 10.746 -4.471 -6.944 1.00 4.31 N ATOM 305 CA ARG A 20 9.997 -3.270 -6.620 1.00 35.14 C ATOM 306 C ARG A 20 10.874 -2.035 -6.720 1.00 33.50 C ATOM 307 O ARG A 20 12.102 -2.118 -6.671 1.00 42.11 O ATOM 308 CB ARG A 20 9.427 -3.330 -5.203 1.00 73.33 C ATOM 309 CG ARG A 20 8.264 -4.283 -5.017 1.00 22.43 C ATOM 310 CD ARG A 20 7.630 -4.083 -3.650 1.00 0.13 C ATOM 311 NE ARG A 20 7.178 -2.699 -3.453 1.00 42.41 N ATOM 312 CZ ARG A 20 6.698 -2.221 -2.304 1.00 65.04 C ATOM 313 NH1 ARG A 20 6.708 -2.976 -1.219 1.00 73.20 N ATOM 314 NH2 ARG A 20 6.239 -0.974 -2.234 1.00 55.20 N ATOM 0 H ARG A 20 11.545 -4.648 -6.335 1.00 4.31 H new ATOM 0 HA ARG A 20 9.182 -3.210 -7.341 1.00 35.14 H new ATOM 0 HB2 ARG A 20 10.225 -3.618 -4.519 1.00 73.33 H new ATOM 0 HB3 ARG A 20 9.106 -2.329 -4.915 1.00 73.33 H new ATOM 0 HG2 ARG A 20 7.521 -4.117 -5.797 1.00 22.43 H new ATOM 0 HG3 ARG A 20 8.609 -5.312 -5.118 1.00 22.43 H new ATOM 0 HD2 ARG A 20 6.783 -4.761 -3.540 1.00 0.13 H new ATOM 0 HD3 ARG A 20 8.350 -4.344 -2.874 1.00 0.13 H new ATOM 0 HE ARG A 20 7.235 -2.062 -4.247 1.00 42.41 H new ATOM 0 HH11 ARG A 20 7.083 -3.924 -1.261 1.00 73.20 H new ATOM 0 HH12 ARG A 20 6.341 -2.611 -0.340 1.00 73.20 H new ATOM 0 HH21 ARG A 20 6.253 -0.378 -3.062 1.00 55.20 H new ATOM 0 HH22 ARG A 20 5.873 -0.614 -1.353 1.00 55.20 H new ATOM 328 N GLU A 21 10.220 -0.892 -6.844 1.00 20.35 N ATOM 329 CA GLU A 21 10.885 0.397 -6.773 1.00 33.02 C ATOM 330 C GLU A 21 11.456 0.607 -5.374 1.00 72.25 C ATOM 331 O GLU A 21 12.609 1.003 -5.209 1.00 3.23 O ATOM 332 CB GLU A 21 9.877 1.503 -7.104 1.00 4.43 C ATOM 333 CG GLU A 21 10.419 2.914 -6.958 1.00 65.32 C ATOM 334 CD GLU A 21 9.329 3.956 -7.095 1.00 64.42 C ATOM 335 OE1 GLU A 21 8.638 4.230 -6.094 1.00 73.31 O ATOM 336 OE2 GLU A 21 9.144 4.490 -8.208 1.00 33.35 O ATOM 0 H GLU A 21 9.213 -0.832 -6.997 1.00 20.35 H new ATOM 0 HA GLU A 21 11.703 0.428 -7.493 1.00 33.02 H new ATOM 0 HB2 GLU A 21 9.529 1.365 -8.128 1.00 4.43 H new ATOM 0 HB3 GLU A 21 9.009 1.392 -6.454 1.00 4.43 H new ATOM 0 HG2 GLU A 21 10.901 3.019 -5.986 1.00 65.32 H new ATOM 0 HG3 GLU A 21 11.185 3.088 -7.714 1.00 65.32 H new ATOM 343 N ASN A 22 10.643 0.299 -4.370 1.00 51.35 N ATOM 344 CA ASN A 22 11.016 0.509 -2.973 1.00 11.34 C ATOM 345 C ASN A 22 11.576 -0.776 -2.354 1.00 32.44 C ATOM 346 O ASN A 22 11.635 -0.921 -1.134 1.00 15.24 O ATOM 347 CB ASN A 22 9.790 0.996 -2.183 1.00 25.11 C ATOM 348 CG ASN A 22 10.123 1.426 -0.761 1.00 33.42 C ATOM 349 OD1 ASN A 22 11.215 1.921 -0.486 1.00 14.51 O ATOM 350 ND2 ASN A 22 9.181 1.245 0.153 1.00 44.33 N ATOM 0 H ASN A 22 9.713 -0.100 -4.498 1.00 51.35 H new ATOM 0 HA ASN A 22 11.798 1.267 -2.929 1.00 11.34 H new ATOM 0 HB2 ASN A 22 9.335 1.834 -2.712 1.00 25.11 H new ATOM 0 HB3 ASN A 22 9.047 0.199 -2.150 1.00 25.11 H new ATOM 0 HD21 ASN A 22 9.350 1.519 1.121 1.00 44.33 H new ATOM 0 HD22 ASN A 22 8.287 0.831 -0.111 1.00 44.33 H new ATOM 357 N GLY A 23 12.001 -1.709 -3.192 1.00 51.31 N ATOM 358 CA GLY A 23 12.543 -2.948 -2.674 1.00 21.13 C ATOM 359 C GLY A 23 12.966 -3.909 -3.764 1.00 21.41 C ATOM 360 O GLY A 23 12.128 -4.512 -4.432 1.00 53.31 O ATOM 0 H GLY A 23 11.981 -1.633 -4.209 1.00 51.31 H new ATOM 0 HA2 GLY A 23 13.401 -2.726 -2.040 1.00 21.13 H new ATOM 0 HA3 GLY A 23 11.796 -3.429 -2.043 1.00 21.13 H new ATOM 364 N ASP A 24 14.268 -4.048 -3.943 1.00 11.25 N ATOM 365 CA ASP A 24 14.809 -4.988 -4.913 1.00 44.33 C ATOM 366 C ASP A 24 15.059 -6.337 -4.251 1.00 52.11 C ATOM 367 O ASP A 24 15.237 -6.413 -3.033 1.00 73.52 O ATOM 368 CB ASP A 24 16.110 -4.457 -5.532 1.00 62.42 C ATOM 369 CG ASP A 24 17.218 -4.257 -4.513 1.00 54.50 C ATOM 370 OD1 ASP A 24 17.252 -3.187 -3.869 1.00 11.41 O ATOM 371 OD2 ASP A 24 18.066 -5.159 -4.359 1.00 14.10 O ATOM 0 H ASP A 24 14.973 -3.521 -3.428 1.00 11.25 H new ATOM 0 HA ASP A 24 14.077 -5.110 -5.712 1.00 44.33 H new ATOM 0 HB2 ASP A 24 16.451 -5.153 -6.298 1.00 62.42 H new ATOM 0 HB3 ASP A 24 15.907 -3.509 -6.030 1.00 62.42 H new ATOM 376 N ASP A 25 15.058 -7.385 -5.070 1.00 50.21 N ATOM 377 CA ASP A 25 15.295 -8.757 -4.620 1.00 1.41 C ATOM 378 C ASP A 25 14.207 -9.226 -3.656 1.00 73.31 C ATOM 379 O ASP A 25 14.417 -9.317 -2.445 1.00 0.53 O ATOM 380 CB ASP A 25 16.683 -8.898 -3.982 1.00 22.40 C ATOM 381 CG ASP A 25 17.117 -10.346 -3.861 1.00 43.11 C ATOM 382 OD1 ASP A 25 17.530 -10.924 -4.890 1.00 10.34 O ATOM 383 OD2 ASP A 25 17.065 -10.906 -2.743 1.00 20.52 O ATOM 0 H ASP A 25 14.891 -7.307 -6.073 1.00 50.21 H new ATOM 0 HA ASP A 25 15.259 -9.398 -5.501 1.00 1.41 H new ATOM 0 HB2 ASP A 25 17.412 -8.351 -4.580 1.00 22.40 H new ATOM 0 HB3 ASP A 25 16.674 -8.440 -2.993 1.00 22.40 H new ATOM 388 N VAL A 26 13.028 -9.486 -4.202 1.00 63.42 N ATOM 389 CA VAL A 26 11.927 -10.030 -3.423 1.00 13.43 C ATOM 390 C VAL A 26 11.711 -11.492 -3.794 1.00 12.15 C ATOM 391 O VAL A 26 11.408 -11.812 -4.946 1.00 4.43 O ATOM 392 CB VAL A 26 10.619 -9.239 -3.648 1.00 44.30 C ATOM 393 CG1 VAL A 26 9.493 -9.804 -2.795 1.00 20.32 C ATOM 394 CG2 VAL A 26 10.824 -7.761 -3.352 1.00 35.10 C ATOM 0 H VAL A 26 12.810 -9.328 -5.186 1.00 63.42 H new ATOM 0 HA VAL A 26 12.191 -9.946 -2.369 1.00 13.43 H new ATOM 0 HB VAL A 26 10.338 -9.342 -4.696 1.00 44.30 H new ATOM 0 HG11 VAL A 26 8.582 -9.232 -2.970 1.00 20.32 H new ATOM 0 HG12 VAL A 26 9.323 -10.847 -3.061 1.00 20.32 H new ATOM 0 HG13 VAL A 26 9.766 -9.739 -1.742 1.00 20.32 H new ATOM 0 HG21 VAL A 26 9.890 -7.224 -3.517 1.00 35.10 H new ATOM 0 HG22 VAL A 26 11.135 -7.637 -2.315 1.00 35.10 H new ATOM 0 HG23 VAL A 26 11.594 -7.361 -4.012 1.00 35.10 H new ATOM 404 N PHE A 27 11.871 -12.371 -2.820 1.00 44.14 N ATOM 405 CA PHE A 27 11.782 -13.803 -3.056 1.00 41.24 C ATOM 406 C PHE A 27 10.325 -14.257 -3.013 1.00 33.24 C ATOM 407 O PHE A 27 9.541 -13.778 -2.200 1.00 20.01 O ATOM 408 CB PHE A 27 12.606 -14.545 -2.001 1.00 2.41 C ATOM 409 CG PHE A 27 12.927 -15.968 -2.356 1.00 41.12 C ATOM 410 CD1 PHE A 27 13.899 -16.252 -3.299 1.00 15.44 C ATOM 411 CD2 PHE A 27 12.272 -17.018 -1.736 1.00 5.23 C ATOM 412 CE1 PHE A 27 14.213 -17.558 -3.621 1.00 35.01 C ATOM 413 CE2 PHE A 27 12.579 -18.326 -2.054 1.00 65.21 C ATOM 414 CZ PHE A 27 13.551 -18.596 -2.997 1.00 60.44 C ATOM 0 H PHE A 27 12.065 -12.116 -1.851 1.00 44.14 H new ATOM 0 HA PHE A 27 12.181 -14.031 -4.045 1.00 41.24 H new ATOM 0 HB2 PHE A 27 13.538 -14.004 -1.839 1.00 2.41 H new ATOM 0 HB3 PHE A 27 12.062 -14.532 -1.057 1.00 2.41 H new ATOM 0 HD1 PHE A 27 14.419 -15.442 -3.789 1.00 15.44 H new ATOM 0 HD2 PHE A 27 11.513 -16.812 -0.996 1.00 5.23 H new ATOM 0 HE1 PHE A 27 14.974 -17.766 -4.359 1.00 35.01 H new ATOM 0 HE2 PHE A 27 12.059 -19.137 -1.566 1.00 65.21 H new ATOM 0 HZ PHE A 27 13.793 -19.619 -3.246 1.00 60.44 H new ATOM 424 N VAL A 28 9.954 -15.171 -3.895 1.00 5.34 N ATOM 425 CA VAL A 28 8.577 -15.639 -3.957 1.00 10.11 C ATOM 426 C VAL A 28 8.488 -17.140 -3.713 1.00 50.22 C ATOM 427 O VAL A 28 9.250 -17.923 -4.283 1.00 71.04 O ATOM 428 CB VAL A 28 7.926 -15.311 -5.318 1.00 31.31 C ATOM 429 CG1 VAL A 28 6.466 -15.742 -5.345 1.00 3.40 C ATOM 430 CG2 VAL A 28 8.047 -13.827 -5.621 1.00 55.42 C ATOM 0 H VAL A 28 10.582 -15.602 -4.574 1.00 5.34 H new ATOM 0 HA VAL A 28 8.036 -15.115 -3.169 1.00 10.11 H new ATOM 0 HB VAL A 28 8.457 -15.869 -6.089 1.00 31.31 H new ATOM 0 HG11 VAL A 28 6.033 -15.499 -6.315 1.00 3.40 H new ATOM 0 HG12 VAL A 28 6.401 -16.817 -5.178 1.00 3.40 H new ATOM 0 HG13 VAL A 28 5.918 -15.219 -4.561 1.00 3.40 H new ATOM 0 HG21 VAL A 28 7.583 -13.613 -6.584 1.00 55.42 H new ATOM 0 HG22 VAL A 28 7.545 -13.254 -4.841 1.00 55.42 H new ATOM 0 HG23 VAL A 28 9.100 -13.547 -5.656 1.00 55.42 H new ATOM 440 N HIS A 29 7.561 -17.524 -2.843 1.00 71.44 N ATOM 441 CA HIS A 29 7.255 -18.928 -2.596 1.00 54.33 C ATOM 442 C HIS A 29 5.867 -19.258 -3.130 1.00 60.00 C ATOM 443 O HIS A 29 4.959 -18.430 -3.062 1.00 43.00 O ATOM 444 CB HIS A 29 7.298 -19.254 -1.096 1.00 12.41 C ATOM 445 CG HIS A 29 8.666 -19.520 -0.550 1.00 72.43 C ATOM 446 ND1 HIS A 29 9.074 -19.093 0.695 1.00 23.20 N ATOM 447 CD2 HIS A 29 9.710 -20.203 -1.072 1.00 34.13 C ATOM 448 CE1 HIS A 29 10.310 -19.499 0.912 1.00 73.15 C ATOM 449 NE2 HIS A 29 10.721 -20.174 -0.143 1.00 74.11 N ATOM 0 H HIS A 29 7.002 -16.873 -2.291 1.00 71.44 H new ATOM 0 HA HIS A 29 8.009 -19.526 -3.108 1.00 54.33 H new ATOM 0 HB2 HIS A 29 6.858 -18.423 -0.545 1.00 12.41 H new ATOM 0 HB3 HIS A 29 6.672 -20.127 -0.910 1.00 12.41 H new ATOM 0 HD2 HIS A 29 9.743 -20.682 -2.039 1.00 34.13 H new ATOM 0 HE1 HIS A 29 10.888 -19.310 1.804 1.00 73.15 H new ATOM 0 HE2 HIS A 29 11.639 -20.604 -0.252 1.00 74.11 H new ATOM 458 N PHE A 30 5.696 -20.477 -3.629 1.00 30.34 N ATOM 459 CA PHE A 30 4.389 -20.934 -4.100 1.00 20.11 C ATOM 460 C PHE A 30 3.457 -21.165 -2.915 1.00 22.05 C ATOM 461 O PHE A 30 2.254 -21.356 -3.075 1.00 1.33 O ATOM 462 CB PHE A 30 4.523 -22.219 -4.925 1.00 53.31 C ATOM 463 CG PHE A 30 5.153 -22.006 -6.272 1.00 52.20 C ATOM 464 CD1 PHE A 30 4.372 -21.673 -7.366 1.00 22.05 C ATOM 465 CD2 PHE A 30 6.520 -22.140 -6.444 1.00 13.01 C ATOM 466 CE1 PHE A 30 4.943 -21.478 -8.609 1.00 74.32 C ATOM 467 CE2 PHE A 30 7.097 -21.946 -7.685 1.00 51.14 C ATOM 468 CZ PHE A 30 6.308 -21.614 -8.768 1.00 23.40 C ATOM 0 H PHE A 30 6.442 -21.167 -3.719 1.00 30.34 H new ATOM 0 HA PHE A 30 3.966 -20.160 -4.741 1.00 20.11 H new ATOM 0 HB2 PHE A 30 5.118 -22.940 -4.365 1.00 53.31 H new ATOM 0 HB3 PHE A 30 3.535 -22.658 -5.061 1.00 53.31 H new ATOM 0 HD1 PHE A 30 3.304 -21.564 -7.246 1.00 22.05 H new ATOM 0 HD2 PHE A 30 7.142 -22.399 -5.600 1.00 13.01 H new ATOM 0 HE1 PHE A 30 4.323 -21.220 -9.455 1.00 74.32 H new ATOM 0 HE2 PHE A 30 8.165 -22.054 -7.807 1.00 51.14 H new ATOM 0 HZ PHE A 30 6.757 -21.461 -9.738 1.00 23.40 H new ATOM 478 N SER A 31 4.030 -21.124 -1.724 1.00 13.43 N ATOM 479 CA SER A 31 3.281 -21.291 -0.490 1.00 44.12 C ATOM 480 C SER A 31 2.489 -20.025 -0.156 1.00 33.33 C ATOM 481 O SER A 31 1.736 -19.989 0.819 1.00 25.33 O ATOM 482 CB SER A 31 4.258 -21.610 0.640 1.00 55.13 C ATOM 483 OG SER A 31 5.288 -22.469 0.179 1.00 14.33 O ATOM 0 H SER A 31 5.029 -20.974 -1.585 1.00 13.43 H new ATOM 0 HA SER A 31 2.570 -22.109 -0.611 1.00 44.12 H new ATOM 0 HB2 SER A 31 4.691 -20.687 1.025 1.00 55.13 H new ATOM 0 HB3 SER A 31 3.726 -22.081 1.466 1.00 55.13 H new ATOM 0 HG SER A 31 5.906 -22.662 0.914 1.00 14.33 H new ATOM 489 N ALA A 32 2.677 -18.979 -0.956 1.00 2.15 N ATOM 490 CA ALA A 32 1.997 -17.713 -0.717 1.00 41.35 C ATOM 491 C ALA A 32 1.146 -17.290 -1.912 1.00 40.41 C ATOM 492 O ALA A 32 0.451 -16.268 -1.864 1.00 11.24 O ATOM 493 CB ALA A 32 3.013 -16.638 -0.382 1.00 21.33 C ATOM 0 H ALA A 32 3.291 -18.984 -1.770 1.00 2.15 H new ATOM 0 HA ALA A 32 1.322 -17.849 0.128 1.00 41.35 H new ATOM 0 HB1 ALA A 32 2.498 -15.694 -0.204 1.00 21.33 H new ATOM 0 HB2 ALA A 32 3.564 -16.925 0.513 1.00 21.33 H new ATOM 0 HB3 ALA A 32 3.707 -16.522 -1.214 1.00 21.33 H new ATOM 499 N ILE A 33 1.197 -18.073 -2.980 1.00 13.23 N ATOM 500 CA ILE A 33 0.421 -17.767 -4.172 1.00 52.12 C ATOM 501 C ILE A 33 -0.978 -18.362 -4.041 1.00 34.44 C ATOM 502 O ILE A 33 -1.167 -19.380 -3.372 1.00 60.44 O ATOM 503 CB ILE A 33 1.112 -18.295 -5.459 1.00 34.44 C ATOM 504 CG1 ILE A 33 0.429 -17.742 -6.713 1.00 15.55 C ATOM 505 CG2 ILE A 33 1.111 -19.815 -5.500 1.00 30.43 C ATOM 506 CD1 ILE A 33 0.493 -16.235 -6.827 1.00 54.11 C ATOM 0 H ILE A 33 1.763 -18.919 -3.045 1.00 13.23 H new ATOM 0 HA ILE A 33 0.350 -16.683 -4.260 1.00 52.12 H new ATOM 0 HB ILE A 33 2.145 -17.949 -5.439 1.00 34.44 H new ATOM 0 HG12 ILE A 33 0.894 -18.184 -7.594 1.00 15.55 H new ATOM 0 HG13 ILE A 33 -0.616 -18.053 -6.714 1.00 15.55 H new ATOM 0 HG21 ILE A 33 1.601 -20.155 -6.412 1.00 30.43 H new ATOM 0 HG22 ILE A 33 1.647 -20.203 -4.634 1.00 30.43 H new ATOM 0 HG23 ILE A 33 0.084 -20.179 -5.483 1.00 30.43 H new ATOM 0 HD11 ILE A 33 -0.011 -15.917 -7.740 1.00 54.11 H new ATOM 0 HD12 ILE A 33 0.002 -15.784 -5.965 1.00 54.11 H new ATOM 0 HD13 ILE A 33 1.535 -15.916 -6.859 1.00 54.11 H new ATOM 518 N GLN A 34 -1.954 -17.707 -4.643 1.00 30.40 N ATOM 519 CA GLN A 34 -3.325 -18.182 -4.603 1.00 25.11 C ATOM 520 C GLN A 34 -3.633 -19.008 -5.843 1.00 72.02 C ATOM 521 O GLN A 34 -2.972 -18.867 -6.873 1.00 72.23 O ATOM 522 CB GLN A 34 -4.295 -17.003 -4.503 1.00 44.41 C ATOM 523 CG GLN A 34 -4.076 -15.948 -5.572 1.00 42.43 C ATOM 524 CD GLN A 34 -5.111 -14.843 -5.534 1.00 52.42 C ATOM 525 OE1 GLN A 34 -6.267 -15.063 -5.172 1.00 1.22 O ATOM 526 NE2 GLN A 34 -4.695 -13.642 -5.889 1.00 60.23 N ATOM 0 H GLN A 34 -1.822 -16.842 -5.167 1.00 30.40 H new ATOM 0 HA GLN A 34 -3.448 -18.811 -3.722 1.00 25.11 H new ATOM 0 HB2 GLN A 34 -5.317 -17.376 -4.575 1.00 44.41 H new ATOM 0 HB3 GLN A 34 -4.193 -16.541 -3.521 1.00 44.41 H new ATOM 0 HG2 GLN A 34 -3.084 -15.514 -5.448 1.00 42.43 H new ATOM 0 HG3 GLN A 34 -4.096 -16.423 -6.553 1.00 42.43 H new ATOM 0 HE21 GLN A 34 -3.728 -13.503 -6.183 1.00 60.23 H new ATOM 0 HE22 GLN A 34 -5.340 -12.852 -5.870 1.00 60.23 H new ATOM 535 N GLY A 35 -4.624 -19.872 -5.733 1.00 32.10 N ATOM 536 CA GLY A 35 -5.044 -20.661 -6.867 1.00 41.42 C ATOM 537 C GLY A 35 -6.386 -20.203 -7.386 1.00 30.43 C ATOM 538 O GLY A 35 -6.659 -18.999 -7.423 1.00 72.45 O ATOM 0 H GLY A 35 -5.148 -20.042 -4.875 1.00 32.10 H new ATOM 0 HA2 GLY A 35 -4.300 -20.587 -7.660 1.00 41.42 H new ATOM 0 HA3 GLY A 35 -5.101 -21.711 -6.581 1.00 41.42 H new ATOM 542 N ASP A 36 -7.218 -21.163 -7.789 1.00 63.13 N ATOM 543 CA ASP A 36 -8.589 -20.908 -8.250 1.00 74.40 C ATOM 544 C ASP A 36 -8.609 -20.274 -9.638 1.00 33.33 C ATOM 545 O ASP A 36 -9.359 -20.706 -10.511 1.00 14.22 O ATOM 546 CB ASP A 36 -9.366 -20.030 -7.257 1.00 63.13 C ATOM 547 CG ASP A 36 -9.679 -20.747 -5.956 1.00 45.33 C ATOM 548 OD1 ASP A 36 -8.799 -20.807 -5.072 1.00 74.41 O ATOM 549 OD2 ASP A 36 -10.814 -21.249 -5.812 1.00 22.13 O ATOM 0 H ASP A 36 -6.960 -22.150 -7.806 1.00 63.13 H new ATOM 0 HA ASP A 36 -9.083 -21.878 -8.310 1.00 74.40 H new ATOM 0 HB2 ASP A 36 -8.786 -19.133 -7.041 1.00 63.13 H new ATOM 0 HB3 ASP A 36 -10.297 -19.704 -7.720 1.00 63.13 H new ATOM 554 N GLY A 37 -7.790 -19.253 -9.833 1.00 1.52 N ATOM 555 CA GLY A 37 -7.721 -18.586 -11.116 1.00 34.14 C ATOM 556 C GLY A 37 -6.293 -18.346 -11.557 1.00 4.34 C ATOM 557 O GLY A 37 -5.726 -19.135 -12.314 1.00 53.12 O ATOM 0 H GLY A 37 -7.168 -18.872 -9.120 1.00 1.52 H new ATOM 0 HA2 GLY A 37 -8.235 -19.188 -11.865 1.00 34.14 H new ATOM 0 HA3 GLY A 37 -8.247 -17.633 -11.057 1.00 34.14 H new ATOM 561 N PHE A 38 -5.698 -17.270 -11.064 1.00 54.30 N ATOM 562 CA PHE A 38 -4.341 -16.907 -11.448 1.00 11.44 C ATOM 563 C PHE A 38 -3.327 -17.477 -10.464 1.00 12.54 C ATOM 564 O PHE A 38 -3.019 -16.855 -9.450 1.00 25.44 O ATOM 565 CB PHE A 38 -4.185 -15.386 -11.528 1.00 24.22 C ATOM 566 CG PHE A 38 -5.035 -14.739 -12.584 1.00 14.30 C ATOM 567 CD1 PHE A 38 -4.585 -14.649 -13.890 1.00 33.01 C ATOM 568 CD2 PHE A 38 -6.279 -14.217 -12.269 1.00 64.31 C ATOM 569 CE1 PHE A 38 -5.360 -14.052 -14.864 1.00 71.15 C ATOM 570 CE2 PHE A 38 -7.059 -13.618 -13.239 1.00 74.14 C ATOM 571 CZ PHE A 38 -6.599 -13.536 -14.539 1.00 4.44 C ATOM 0 H PHE A 38 -6.133 -16.633 -10.397 1.00 54.30 H new ATOM 0 HA PHE A 38 -4.152 -17.332 -12.434 1.00 11.44 H new ATOM 0 HB2 PHE A 38 -4.436 -14.954 -10.559 1.00 24.22 H new ATOM 0 HB3 PHE A 38 -3.139 -15.148 -11.722 1.00 24.22 H new ATOM 0 HD1 PHE A 38 -3.617 -15.050 -14.150 1.00 33.01 H new ATOM 0 HD2 PHE A 38 -6.643 -14.279 -11.254 1.00 64.31 H new ATOM 0 HE1 PHE A 38 -4.998 -13.989 -15.879 1.00 71.15 H new ATOM 0 HE2 PHE A 38 -8.027 -13.214 -12.981 1.00 74.14 H new ATOM 0 HZ PHE A 38 -7.207 -13.069 -15.300 1.00 4.44 H new ATOM 581 N LYS A 39 -2.829 -18.667 -10.766 1.00 61.23 N ATOM 582 CA LYS A 39 -1.816 -19.306 -9.936 1.00 40.01 C ATOM 583 C LYS A 39 -0.441 -19.193 -10.587 1.00 74.41 C ATOM 584 O LYS A 39 0.574 -19.554 -9.995 1.00 43.14 O ATOM 585 CB LYS A 39 -2.185 -20.775 -9.660 1.00 22.55 C ATOM 586 CG LYS A 39 -2.679 -21.562 -10.874 1.00 32.11 C ATOM 587 CD LYS A 39 -1.566 -21.887 -11.860 1.00 41.04 C ATOM 588 CE LYS A 39 -0.498 -22.781 -11.247 1.00 14.02 C ATOM 589 NZ LYS A 39 -1.033 -24.111 -10.853 1.00 54.23 N ATOM 0 H LYS A 39 -3.110 -19.211 -11.581 1.00 61.23 H new ATOM 0 HA LYS A 39 -1.777 -18.788 -8.978 1.00 40.01 H new ATOM 0 HB2 LYS A 39 -1.311 -21.281 -9.250 1.00 22.55 H new ATOM 0 HB3 LYS A 39 -2.958 -20.800 -8.892 1.00 22.55 H new ATOM 0 HG2 LYS A 39 -3.141 -22.490 -10.536 1.00 32.11 H new ATOM 0 HG3 LYS A 39 -3.453 -20.987 -11.383 1.00 32.11 H new ATOM 0 HD2 LYS A 39 -1.990 -22.379 -12.735 1.00 41.04 H new ATOM 0 HD3 LYS A 39 -1.107 -20.961 -12.206 1.00 41.04 H new ATOM 0 HE2 LYS A 39 0.314 -22.916 -11.962 1.00 14.02 H new ATOM 0 HE3 LYS A 39 -0.074 -22.289 -10.372 1.00 14.02 H new ATOM 0 HZ1 LYS A 39 -0.245 -24.741 -10.600 1.00 54.23 H new ATOM 0 HZ2 LYS A 39 -1.666 -24.002 -10.035 1.00 54.23 H new ATOM 0 HZ3 LYS A 39 -1.563 -24.521 -11.648 1.00 54.23 H new ATOM 603 N SER A 40 -0.424 -18.702 -11.816 1.00 54.34 N ATOM 604 CA SER A 40 0.816 -18.487 -12.536 1.00 74.42 C ATOM 605 C SER A 40 1.013 -16.996 -12.787 1.00 71.14 C ATOM 606 O SER A 40 0.074 -16.293 -13.172 1.00 13.23 O ATOM 607 CB SER A 40 0.802 -19.260 -13.861 1.00 73.22 C ATOM 608 OG SER A 40 2.061 -19.198 -14.513 1.00 24.42 O ATOM 0 H SER A 40 -1.262 -18.444 -12.337 1.00 54.34 H new ATOM 0 HA SER A 40 1.647 -18.855 -11.935 1.00 74.42 H new ATOM 0 HB2 SER A 40 0.539 -20.301 -13.673 1.00 73.22 H new ATOM 0 HB3 SER A 40 0.032 -18.850 -14.515 1.00 73.22 H new ATOM 0 HG SER A 40 2.020 -19.701 -15.353 1.00 24.42 H new ATOM 614 N LEU A 41 2.230 -16.518 -12.576 1.00 54.35 N ATOM 615 CA LEU A 41 2.526 -15.102 -12.726 1.00 1.33 C ATOM 616 C LEU A 41 3.336 -14.858 -13.990 1.00 1.12 C ATOM 617 O LEU A 41 4.349 -15.512 -14.224 1.00 21.13 O ATOM 618 CB LEU A 41 3.291 -14.580 -11.507 1.00 0.32 C ATOM 619 CG LEU A 41 2.545 -14.680 -10.174 1.00 0.51 C ATOM 620 CD1 LEU A 41 3.412 -14.158 -9.038 1.00 55.31 C ATOM 621 CD2 LEU A 41 1.230 -13.913 -10.235 1.00 25.21 C ATOM 0 H LEU A 41 3.028 -17.090 -12.300 1.00 54.35 H new ATOM 0 HA LEU A 41 1.581 -14.564 -12.804 1.00 1.33 H new ATOM 0 HB2 LEU A 41 4.227 -15.132 -11.423 1.00 0.32 H new ATOM 0 HB3 LEU A 41 3.551 -13.536 -11.682 1.00 0.32 H new ATOM 0 HG LEU A 41 2.322 -15.730 -9.985 1.00 0.51 H new ATOM 0 HD11 LEU A 41 2.866 -14.237 -8.098 1.00 55.31 H new ATOM 0 HD12 LEU A 41 4.326 -14.748 -8.977 1.00 55.31 H new ATOM 0 HD13 LEU A 41 3.666 -13.114 -9.224 1.00 55.31 H new ATOM 0 HD21 LEU A 41 0.715 -13.997 -9.278 1.00 25.21 H new ATOM 0 HD22 LEU A 41 1.431 -12.863 -10.449 1.00 25.21 H new ATOM 0 HD23 LEU A 41 0.602 -14.330 -11.022 1.00 25.21 H new ATOM 633 N ASP A 42 2.883 -13.913 -14.797 1.00 40.42 N ATOM 634 CA ASP A 42 3.525 -13.619 -16.068 1.00 41.15 C ATOM 635 C ASP A 42 4.680 -12.642 -15.883 1.00 13.34 C ATOM 636 O ASP A 42 4.579 -11.663 -15.134 1.00 1.03 O ATOM 637 CB ASP A 42 2.507 -13.055 -17.061 1.00 71.45 C ATOM 638 CG ASP A 42 1.426 -14.058 -17.418 1.00 33.01 C ATOM 639 OD1 ASP A 42 1.656 -14.894 -18.317 1.00 30.54 O ATOM 640 OD2 ASP A 42 0.335 -14.012 -16.802 1.00 51.41 O ATOM 0 H ASP A 42 2.069 -13.333 -14.593 1.00 40.42 H new ATOM 0 HA ASP A 42 3.927 -14.550 -16.467 1.00 41.15 H new ATOM 0 HB2 ASP A 42 2.045 -12.164 -16.636 1.00 71.45 H new ATOM 0 HB3 ASP A 42 3.024 -12.744 -17.969 1.00 71.45 H new ATOM 645 N GLU A 43 5.778 -12.925 -16.568 1.00 43.24 N ATOM 646 CA GLU A 43 6.977 -12.106 -16.493 1.00 41.53 C ATOM 647 C GLU A 43 6.707 -10.677 -16.959 1.00 23.44 C ATOM 648 O GLU A 43 6.159 -10.450 -18.041 1.00 11.24 O ATOM 649 CB GLU A 43 8.095 -12.742 -17.327 1.00 70.42 C ATOM 650 CG GLU A 43 7.646 -13.213 -18.705 1.00 21.05 C ATOM 651 CD GLU A 43 8.751 -13.896 -19.485 1.00 21.05 C ATOM 652 OE1 GLU A 43 8.937 -15.122 -19.326 1.00 51.04 O ATOM 653 OE2 GLU A 43 9.435 -13.214 -20.274 1.00 20.01 O ATOM 0 H GLU A 43 5.862 -13.728 -17.191 1.00 43.24 H new ATOM 0 HA GLU A 43 7.292 -12.057 -15.451 1.00 41.53 H new ATOM 0 HB2 GLU A 43 8.902 -12.019 -17.446 1.00 70.42 H new ATOM 0 HB3 GLU A 43 8.505 -13.591 -16.780 1.00 70.42 H new ATOM 0 HG2 GLU A 43 6.809 -13.902 -18.593 1.00 21.05 H new ATOM 0 HG3 GLU A 43 7.281 -12.358 -19.274 1.00 21.05 H new ATOM 660 N GLY A 44 7.065 -9.718 -16.118 1.00 44.12 N ATOM 661 CA GLY A 44 6.945 -8.324 -16.488 1.00 10.44 C ATOM 662 C GLY A 44 5.670 -7.677 -15.985 1.00 14.02 C ATOM 663 O GLY A 44 5.526 -6.456 -16.055 1.00 54.50 O ATOM 0 H GLY A 44 7.438 -9.882 -15.183 1.00 44.12 H new ATOM 0 HA2 GLY A 44 7.802 -7.776 -16.095 1.00 10.44 H new ATOM 0 HA3 GLY A 44 6.983 -8.239 -17.574 1.00 10.44 H new ATOM 667 N GLN A 45 4.740 -8.472 -15.475 1.00 61.13 N ATOM 668 CA GLN A 45 3.486 -7.919 -14.980 1.00 64.34 C ATOM 669 C GLN A 45 3.636 -7.490 -13.523 1.00 13.42 C ATOM 670 O GLN A 45 4.523 -7.970 -12.815 1.00 41.34 O ATOM 671 CB GLN A 45 2.340 -8.924 -15.120 1.00 53.43 C ATOM 672 CG GLN A 45 2.222 -9.892 -13.955 1.00 23.54 C ATOM 673 CD GLN A 45 1.055 -10.838 -14.108 1.00 54.34 C ATOM 674 OE1 GLN A 45 0.060 -10.518 -14.757 1.00 21.24 O ATOM 675 NE2 GLN A 45 1.154 -11.998 -13.484 1.00 71.23 N ATOM 0 H GLN A 45 4.826 -9.485 -15.393 1.00 61.13 H new ATOM 0 HA GLN A 45 3.243 -7.046 -15.585 1.00 64.34 H new ATOM 0 HB2 GLN A 45 1.402 -8.378 -15.222 1.00 53.43 H new ATOM 0 HB3 GLN A 45 2.479 -9.493 -16.039 1.00 53.43 H new ATOM 0 HG2 GLN A 45 3.144 -10.467 -13.870 1.00 23.54 H new ATOM 0 HG3 GLN A 45 2.111 -9.329 -13.028 1.00 23.54 H new ATOM 0 HE21 GLN A 45 1.998 -12.223 -12.957 1.00 71.23 H new ATOM 0 HE22 GLN A 45 0.387 -12.669 -13.529 1.00 71.23 H new ATOM 684 N ALA A 46 2.782 -6.581 -13.085 1.00 1.53 N ATOM 685 CA ALA A 46 2.803 -6.118 -11.708 1.00 3.12 C ATOM 686 C ALA A 46 1.783 -6.881 -10.873 1.00 62.45 C ATOM 687 O ALA A 46 0.697 -7.204 -11.352 1.00 73.15 O ATOM 688 CB ALA A 46 2.527 -4.623 -11.642 1.00 43.11 C ATOM 0 H ALA A 46 2.063 -6.148 -13.665 1.00 1.53 H new ATOM 0 HA ALA A 46 3.796 -6.305 -11.299 1.00 3.12 H new ATOM 0 HB1 ALA A 46 2.547 -4.295 -10.603 1.00 43.11 H new ATOM 0 HB2 ALA A 46 3.290 -4.087 -12.206 1.00 43.11 H new ATOM 0 HB3 ALA A 46 1.546 -4.415 -12.070 1.00 43.11 H new ATOM 694 N VAL A 47 2.146 -7.185 -9.638 1.00 10.13 N ATOM 695 CA VAL A 47 1.240 -7.843 -8.706 1.00 23.01 C ATOM 696 C VAL A 47 1.297 -7.161 -7.345 1.00 11.01 C ATOM 697 O VAL A 47 2.292 -6.509 -7.010 1.00 42.43 O ATOM 698 CB VAL A 47 1.563 -9.346 -8.536 1.00 52.13 C ATOM 699 CG1 VAL A 47 1.296 -10.111 -9.824 1.00 1.24 C ATOM 700 CG2 VAL A 47 3.005 -9.542 -8.084 1.00 51.30 C ATOM 0 H VAL A 47 3.069 -6.985 -9.253 1.00 10.13 H new ATOM 0 HA VAL A 47 0.238 -7.759 -9.126 1.00 23.01 H new ATOM 0 HB VAL A 47 0.905 -9.744 -7.764 1.00 52.13 H new ATOM 0 HG11 VAL A 47 1.531 -11.165 -9.677 1.00 1.24 H new ATOM 0 HG12 VAL A 47 0.246 -10.008 -10.097 1.00 1.24 H new ATOM 0 HG13 VAL A 47 1.919 -9.708 -10.622 1.00 1.24 H new ATOM 0 HG21 VAL A 47 3.209 -10.607 -7.971 1.00 51.30 H new ATOM 0 HG22 VAL A 47 3.680 -9.120 -8.828 1.00 51.30 H new ATOM 0 HG23 VAL A 47 3.158 -9.040 -7.129 1.00 51.30 H new ATOM 710 N THR A 48 0.230 -7.301 -6.575 1.00 42.12 N ATOM 711 CA THR A 48 0.168 -6.728 -5.241 1.00 63.22 C ATOM 712 C THR A 48 0.267 -7.838 -4.205 1.00 32.42 C ATOM 713 O THR A 48 -0.385 -8.862 -4.336 1.00 71.04 O ATOM 714 CB THR A 48 -1.157 -5.968 -5.033 1.00 12.43 C ATOM 715 OG1 THR A 48 -1.453 -5.166 -6.186 1.00 22.41 O ATOM 716 CG2 THR A 48 -1.091 -5.079 -3.801 1.00 35.40 C ATOM 0 H THR A 48 -0.609 -7.810 -6.853 1.00 42.12 H new ATOM 0 HA THR A 48 0.998 -6.031 -5.128 1.00 63.22 H new ATOM 0 HB THR A 48 -1.947 -6.705 -4.888 1.00 12.43 H new ATOM 0 HG1 THR A 48 -2.297 -4.688 -6.044 1.00 22.41 H new ATOM 0 HG21 THR A 48 -2.039 -4.555 -3.679 1.00 35.40 H new ATOM 0 HG22 THR A 48 -0.899 -5.692 -2.920 1.00 35.40 H new ATOM 0 HG23 THR A 48 -0.288 -4.352 -3.920 1.00 35.40 H new ATOM 724 N PHE A 49 1.076 -7.647 -3.185 1.00 40.23 N ATOM 725 CA PHE A 49 1.227 -8.656 -2.154 1.00 63.12 C ATOM 726 C PHE A 49 1.568 -8.022 -0.815 1.00 44.14 C ATOM 727 O PHE A 49 1.682 -6.793 -0.704 1.00 11.31 O ATOM 728 CB PHE A 49 2.293 -9.693 -2.554 1.00 42.00 C ATOM 729 CG PHE A 49 3.640 -9.116 -2.899 1.00 75.22 C ATOM 730 CD1 PHE A 49 3.923 -8.710 -4.194 1.00 72.13 C ATOM 731 CD2 PHE A 49 4.623 -8.991 -1.932 1.00 24.10 C ATOM 732 CE1 PHE A 49 5.161 -8.187 -4.517 1.00 34.40 C ATOM 733 CE2 PHE A 49 5.865 -8.471 -2.247 1.00 61.52 C ATOM 734 CZ PHE A 49 6.134 -8.068 -3.542 1.00 34.04 C ATOM 0 H PHE A 49 1.638 -6.807 -3.046 1.00 40.23 H new ATOM 0 HA PHE A 49 0.273 -9.172 -2.049 1.00 63.12 H new ATOM 0 HB2 PHE A 49 2.416 -10.401 -1.734 1.00 42.00 H new ATOM 0 HB3 PHE A 49 1.926 -10.258 -3.411 1.00 42.00 H new ATOM 0 HD1 PHE A 49 3.167 -8.803 -4.960 1.00 72.13 H new ATOM 0 HD2 PHE A 49 4.417 -9.304 -0.919 1.00 24.10 H new ATOM 0 HE1 PHE A 49 5.368 -7.872 -5.529 1.00 34.40 H new ATOM 0 HE2 PHE A 49 6.623 -8.380 -1.483 1.00 61.52 H new ATOM 0 HZ PHE A 49 7.103 -7.661 -3.792 1.00 34.04 H new ATOM 744 N ASP A 50 1.681 -8.862 0.202 1.00 51.23 N ATOM 745 CA ASP A 50 2.099 -8.417 1.530 1.00 33.41 C ATOM 746 C ASP A 50 3.537 -8.861 1.802 1.00 52.41 C ATOM 747 O ASP A 50 3.938 -9.962 1.420 1.00 73.43 O ATOM 748 CB ASP A 50 1.143 -8.964 2.598 1.00 14.33 C ATOM 749 CG ASP A 50 1.542 -8.586 4.013 1.00 75.42 C ATOM 750 OD1 ASP A 50 1.740 -7.384 4.285 1.00 22.00 O ATOM 751 OD2 ASP A 50 1.644 -9.493 4.868 1.00 12.44 O ATOM 0 H ASP A 50 1.489 -9.862 0.136 1.00 51.23 H new ATOM 0 HA ASP A 50 2.063 -7.328 1.570 1.00 33.41 H new ATOM 0 HB2 ASP A 50 0.138 -8.592 2.400 1.00 14.33 H new ATOM 0 HB3 ASP A 50 1.103 -10.050 2.517 1.00 14.33 H new ATOM 756 N VAL A 51 4.321 -7.999 2.437 1.00 12.21 N ATOM 757 CA VAL A 51 5.730 -8.291 2.672 1.00 63.45 C ATOM 758 C VAL A 51 5.921 -9.188 3.894 1.00 0.43 C ATOM 759 O VAL A 51 5.328 -8.962 4.950 1.00 30.33 O ATOM 760 CB VAL A 51 6.567 -6.995 2.838 1.00 63.22 C ATOM 761 CG1 VAL A 51 6.096 -6.176 4.031 1.00 55.11 C ATOM 762 CG2 VAL A 51 8.050 -7.319 2.958 1.00 24.12 C ATOM 0 H VAL A 51 4.008 -7.097 2.797 1.00 12.21 H new ATOM 0 HA VAL A 51 6.087 -8.822 1.790 1.00 63.45 H new ATOM 0 HB VAL A 51 6.419 -6.391 1.943 1.00 63.22 H new ATOM 0 HG11 VAL A 51 6.704 -5.276 4.117 1.00 55.11 H new ATOM 0 HG12 VAL A 51 5.052 -5.896 3.891 1.00 55.11 H new ATOM 0 HG13 VAL A 51 6.194 -6.769 4.941 1.00 55.11 H new ATOM 0 HG21 VAL A 51 8.616 -6.395 3.073 1.00 24.12 H new ATOM 0 HG22 VAL A 51 8.214 -7.956 3.827 1.00 24.12 H new ATOM 0 HG23 VAL A 51 8.383 -7.839 2.059 1.00 24.12 H new ATOM 772 N GLU A 52 6.737 -10.217 3.733 1.00 1.42 N ATOM 773 CA GLU A 52 7.071 -11.116 4.823 1.00 31.54 C ATOM 774 C GLU A 52 8.578 -11.338 4.855 1.00 61.32 C ATOM 775 O GLU A 52 9.210 -11.463 3.812 1.00 23.54 O ATOM 776 CB GLU A 52 6.331 -12.446 4.655 1.00 31.53 C ATOM 777 CG GLU A 52 6.629 -13.462 5.741 1.00 51.41 C ATOM 778 CD GLU A 52 5.766 -14.698 5.624 1.00 24.04 C ATOM 779 OE1 GLU A 52 6.041 -15.539 4.746 1.00 44.22 O ATOM 780 OE2 GLU A 52 4.800 -14.822 6.406 1.00 70.14 O ATOM 0 H GLU A 52 7.184 -10.451 2.847 1.00 1.42 H new ATOM 0 HA GLU A 52 6.760 -10.671 5.768 1.00 31.54 H new ATOM 0 HB2 GLU A 52 5.258 -12.253 4.637 1.00 31.53 H new ATOM 0 HB3 GLU A 52 6.593 -12.876 3.688 1.00 31.53 H new ATOM 0 HG2 GLU A 52 7.679 -13.749 5.689 1.00 51.41 H new ATOM 0 HG3 GLU A 52 6.472 -13.003 6.717 1.00 51.41 H new ATOM 787 N GLU A 53 9.157 -11.356 6.041 1.00 60.31 N ATOM 788 CA GLU A 53 10.586 -11.578 6.179 1.00 21.14 C ATOM 789 C GLU A 53 10.884 -13.071 6.203 1.00 14.41 C ATOM 790 O GLU A 53 10.313 -13.818 7.004 1.00 54.52 O ATOM 791 CB GLU A 53 11.113 -10.896 7.442 1.00 35.32 C ATOM 792 CG GLU A 53 10.874 -9.394 7.455 1.00 5.34 C ATOM 793 CD GLU A 53 11.427 -8.725 8.691 1.00 74.21 C ATOM 794 OE1 GLU A 53 10.702 -8.649 9.702 1.00 2.12 O ATOM 795 OE2 GLU A 53 12.588 -8.271 8.658 1.00 72.40 O ATOM 0 H GLU A 53 8.662 -11.220 6.922 1.00 60.31 H new ATOM 0 HA GLU A 53 11.095 -11.139 5.321 1.00 21.14 H new ATOM 0 HB2 GLU A 53 10.635 -11.341 8.314 1.00 35.32 H new ATOM 0 HB3 GLU A 53 12.182 -11.088 7.532 1.00 35.32 H new ATOM 0 HG2 GLU A 53 11.332 -8.950 6.571 1.00 5.34 H new ATOM 0 HG3 GLU A 53 9.803 -9.200 7.391 1.00 5.34 H new ATOM 802 N GLY A 54 11.764 -13.498 5.308 1.00 34.41 N ATOM 803 CA GLY A 54 12.075 -14.904 5.181 1.00 61.43 C ATOM 804 C GLY A 54 13.408 -15.266 5.795 1.00 31.34 C ATOM 805 O GLY A 54 13.841 -14.647 6.769 1.00 42.32 O ATOM 0 H GLY A 54 12.270 -12.890 4.664 1.00 34.41 H new ATOM 0 HA2 GLY A 54 11.289 -15.490 5.658 1.00 61.43 H new ATOM 0 HA3 GLY A 54 12.080 -15.177 4.126 1.00 61.43 H new ATOM 809 N GLN A 55 14.060 -16.264 5.211 1.00 42.22 N ATOM 810 CA GLN A 55 15.313 -16.793 5.738 1.00 45.23 C ATOM 811 C GLN A 55 16.433 -15.754 5.686 1.00 73.03 C ATOM 812 O GLN A 55 16.910 -15.286 6.719 1.00 22.33 O ATOM 813 CB GLN A 55 15.726 -18.038 4.948 1.00 54.44 C ATOM 814 CG GLN A 55 14.709 -19.165 4.998 1.00 72.31 C ATOM 815 CD GLN A 55 15.113 -20.355 4.143 1.00 21.14 C ATOM 816 OE1 GLN A 55 14.765 -20.439 2.963 1.00 54.22 O ATOM 817 NE2 GLN A 55 15.856 -21.279 4.728 1.00 21.22 N ATOM 0 H GLN A 55 13.737 -16.728 4.362 1.00 42.22 H new ATOM 0 HA GLN A 55 15.149 -17.056 6.783 1.00 45.23 H new ATOM 0 HB2 GLN A 55 15.892 -17.758 3.908 1.00 54.44 H new ATOM 0 HB3 GLN A 55 16.677 -18.403 5.335 1.00 54.44 H new ATOM 0 HG2 GLN A 55 14.583 -19.490 6.031 1.00 72.31 H new ATOM 0 HG3 GLN A 55 13.742 -18.792 4.661 1.00 72.31 H new ATOM 0 HE21 GLN A 55 16.124 -21.174 5.707 1.00 21.22 H new ATOM 0 HE22 GLN A 55 16.162 -22.097 4.201 1.00 21.22 H new ATOM 826 N ARG A 56 16.855 -15.405 4.479 1.00 43.40 N ATOM 827 CA ARG A 56 17.958 -14.468 4.296 1.00 4.25 C ATOM 828 C ARG A 56 17.519 -13.260 3.478 1.00 73.23 C ATOM 829 O ARG A 56 18.349 -12.480 3.010 1.00 43.10 O ATOM 830 CB ARG A 56 19.135 -15.161 3.600 1.00 74.50 C ATOM 831 CG ARG A 56 19.758 -16.304 4.395 1.00 12.24 C ATOM 832 CD ARG A 56 20.549 -15.813 5.603 1.00 21.43 C ATOM 833 NE ARG A 56 19.691 -15.342 6.694 1.00 50.44 N ATOM 834 CZ ARG A 56 20.137 -14.665 7.752 1.00 63.32 C ATOM 835 NH1 ARG A 56 21.436 -14.419 7.883 1.00 74.13 N ATOM 836 NH2 ARG A 56 19.291 -14.269 8.694 1.00 14.34 N ATOM 0 H ARG A 56 16.451 -15.756 3.611 1.00 43.40 H new ATOM 0 HA ARG A 56 18.273 -14.125 5.281 1.00 4.25 H new ATOM 0 HB2 ARG A 56 18.796 -15.547 2.639 1.00 74.50 H new ATOM 0 HB3 ARG A 56 19.905 -14.419 3.392 1.00 74.50 H new ATOM 0 HG2 ARG A 56 18.971 -16.980 4.730 1.00 12.24 H new ATOM 0 HG3 ARG A 56 20.416 -16.879 3.743 1.00 12.24 H new ATOM 0 HD2 ARG A 56 21.183 -16.621 5.969 1.00 21.43 H new ATOM 0 HD3 ARG A 56 21.211 -15.004 5.293 1.00 21.43 H new ATOM 0 HE ARG A 56 18.693 -15.544 6.640 1.00 50.44 H new ATOM 0 HH11 ARG A 56 22.091 -14.748 7.174 1.00 74.13 H new ATOM 0 HH12 ARG A 56 21.778 -13.901 8.692 1.00 74.13 H new ATOM 0 HH21 ARG A 56 18.297 -14.483 8.609 1.00 14.34 H new ATOM 0 HH22 ARG A 56 19.634 -13.751 9.503 1.00 14.34 H new ATOM 850 N GLY A 57 16.217 -13.100 3.312 1.00 25.12 N ATOM 851 CA GLY A 57 15.707 -11.989 2.537 1.00 13.03 C ATOM 852 C GLY A 57 14.206 -11.851 2.651 1.00 2.14 C ATOM 853 O GLY A 57 13.542 -12.730 3.206 1.00 33.12 O ATOM 0 H GLY A 57 15.504 -13.718 3.699 1.00 25.12 H new ATOM 0 HA2 GLY A 57 16.181 -11.067 2.873 1.00 13.03 H new ATOM 0 HA3 GLY A 57 15.979 -12.124 1.490 1.00 13.03 H new ATOM 857 N PRO A 58 13.644 -10.743 2.149 1.00 12.14 N ATOM 858 CA PRO A 58 12.203 -10.514 2.161 1.00 41.10 C ATOM 859 C PRO A 58 11.484 -11.317 1.080 1.00 53.52 C ATOM 860 O PRO A 58 11.902 -11.339 -0.080 1.00 63.45 O ATOM 861 CB PRO A 58 12.085 -9.014 1.892 1.00 71.35 C ATOM 862 CG PRO A 58 13.294 -8.674 1.089 1.00 75.43 C ATOM 863 CD PRO A 58 14.380 -9.620 1.531 1.00 42.33 C ATOM 0 HA PRO A 58 11.742 -10.827 3.098 1.00 41.10 H new ATOM 0 HB2 PRO A 58 11.170 -8.781 1.347 1.00 71.35 H new ATOM 0 HB3 PRO A 58 12.056 -8.447 2.822 1.00 71.35 H new ATOM 0 HG2 PRO A 58 13.095 -8.783 0.023 1.00 75.43 H new ATOM 0 HG3 PRO A 58 13.591 -7.638 1.254 1.00 75.43 H new ATOM 0 HD2 PRO A 58 14.985 -9.955 0.689 1.00 42.33 H new ATOM 0 HD3 PRO A 58 15.057 -9.147 2.242 1.00 42.33 H new ATOM 871 N GLN A 59 10.408 -11.975 1.465 1.00 63.24 N ATOM 872 CA GLN A 59 9.643 -12.784 0.540 1.00 22.12 C ATOM 873 C GLN A 59 8.214 -12.267 0.420 1.00 44.10 C ATOM 874 O GLN A 59 7.743 -11.492 1.258 1.00 51.34 O ATOM 875 CB GLN A 59 9.656 -14.258 0.965 1.00 24.22 C ATOM 876 CG GLN A 59 9.082 -14.521 2.351 1.00 31.23 C ATOM 877 CD GLN A 59 9.189 -15.982 2.751 1.00 50.42 C ATOM 878 OE1 GLN A 59 10.110 -16.686 2.336 1.00 22.34 O ATOM 879 NE2 GLN A 59 8.251 -16.453 3.555 1.00 44.02 N ATOM 0 H GLN A 59 10.043 -11.964 2.418 1.00 63.24 H new ATOM 0 HA GLN A 59 10.112 -12.710 -0.441 1.00 22.12 H new ATOM 0 HB2 GLN A 59 9.091 -14.838 0.236 1.00 24.22 H new ATOM 0 HB3 GLN A 59 10.683 -14.622 0.936 1.00 24.22 H new ATOM 0 HG2 GLN A 59 9.608 -13.907 3.082 1.00 31.23 H new ATOM 0 HG3 GLN A 59 8.036 -14.216 2.372 1.00 31.23 H new ATOM 0 HE21 GLN A 59 7.503 -15.841 3.879 1.00 44.02 H new ATOM 0 HE22 GLN A 59 8.276 -17.429 3.851 1.00 44.02 H new ATOM 888 N ALA A 60 7.542 -12.682 -0.639 1.00 21.31 N ATOM 889 CA ALA A 60 6.178 -12.260 -0.898 1.00 61.20 C ATOM 890 C ALA A 60 5.180 -13.210 -0.256 1.00 24.12 C ATOM 891 O ALA A 60 5.169 -14.404 -0.556 1.00 61.22 O ATOM 892 CB ALA A 60 5.935 -12.176 -2.397 1.00 11.15 C ATOM 0 H ALA A 60 7.924 -13.317 -1.340 1.00 21.31 H new ATOM 0 HA ALA A 60 6.036 -11.273 -0.457 1.00 61.20 H new ATOM 0 HB1 ALA A 60 4.909 -11.859 -2.582 1.00 11.15 H new ATOM 0 HB2 ALA A 60 6.623 -11.454 -2.837 1.00 11.15 H new ATOM 0 HB3 ALA A 60 6.099 -13.155 -2.848 1.00 11.15 H new ATOM 898 N ALA A 61 4.354 -12.680 0.631 1.00 10.24 N ATOM 899 CA ALA A 61 3.294 -13.456 1.251 1.00 65.44 C ATOM 900 C ALA A 61 1.944 -12.861 0.886 1.00 2.33 C ATOM 901 O ALA A 61 1.787 -11.645 0.893 1.00 11.41 O ATOM 902 CB ALA A 61 3.468 -13.495 2.759 1.00 22.53 C ATOM 0 H ALA A 61 4.399 -11.709 0.939 1.00 10.24 H new ATOM 0 HA ALA A 61 3.344 -14.480 0.880 1.00 65.44 H new ATOM 0 HB1 ALA A 61 2.663 -14.081 3.203 1.00 22.53 H new ATOM 0 HB2 ALA A 61 4.427 -13.952 3.003 1.00 22.53 H new ATOM 0 HB3 ALA A 61 3.438 -12.480 3.155 1.00 22.53 H new ATOM 908 N ASN A 62 0.974 -13.720 0.582 1.00 43.42 N ATOM 909 CA ASN A 62 -0.339 -13.279 0.102 1.00 22.43 C ATOM 910 C ASN A 62 -0.179 -12.487 -1.191 1.00 25.23 C ATOM 911 O ASN A 62 -0.016 -11.260 -1.164 1.00 30.23 O ATOM 912 CB ASN A 62 -1.075 -12.407 1.135 1.00 12.41 C ATOM 913 CG ASN A 62 -1.115 -13.008 2.527 1.00 1.10 C ATOM 914 OD1 ASN A 62 -1.999 -13.797 2.855 1.00 65.44 O ATOM 915 ND2 ASN A 62 -0.173 -12.611 3.368 1.00 33.05 N ATOM 0 H ASN A 62 1.071 -14.732 0.659 1.00 43.42 H new ATOM 0 HA ASN A 62 -0.935 -14.175 -0.070 1.00 22.43 H new ATOM 0 HB2 ASN A 62 -0.590 -11.432 1.184 1.00 12.41 H new ATOM 0 HB3 ASN A 62 -2.096 -12.239 0.793 1.00 12.41 H new ATOM 0 HD21 ASN A 62 -0.164 -12.961 4.326 1.00 33.05 H new ATOM 0 HD22 ASN A 62 0.544 -11.955 3.058 1.00 33.05 H new ATOM 922 N VAL A 63 -0.196 -13.194 -2.315 1.00 10.44 N ATOM 923 CA VAL A 63 -0.018 -12.563 -3.616 1.00 15.11 C ATOM 924 C VAL A 63 -1.358 -12.375 -4.328 1.00 34.42 C ATOM 925 O VAL A 63 -2.004 -13.340 -4.731 1.00 21.12 O ATOM 926 CB VAL A 63 0.927 -13.381 -4.522 1.00 4.24 C ATOM 927 CG1 VAL A 63 1.186 -12.646 -5.828 1.00 0.30 C ATOM 928 CG2 VAL A 63 2.240 -13.672 -3.811 1.00 50.43 C ATOM 0 H VAL A 63 -0.331 -14.204 -2.351 1.00 10.44 H new ATOM 0 HA VAL A 63 0.431 -11.587 -3.431 1.00 15.11 H new ATOM 0 HB VAL A 63 0.441 -14.330 -4.748 1.00 4.24 H new ATOM 0 HG11 VAL A 63 1.854 -13.239 -6.453 1.00 0.30 H new ATOM 0 HG12 VAL A 63 0.243 -12.491 -6.351 1.00 0.30 H new ATOM 0 HG13 VAL A 63 1.647 -11.681 -5.617 1.00 0.30 H new ATOM 0 HG21 VAL A 63 2.890 -14.249 -4.469 1.00 50.43 H new ATOM 0 HG22 VAL A 63 2.729 -12.733 -3.551 1.00 50.43 H new ATOM 0 HG23 VAL A 63 2.044 -14.242 -2.903 1.00 50.43 H new ATOM 938 N GLN A 64 -1.756 -11.122 -4.469 1.00 20.11 N ATOM 939 CA GLN A 64 -2.982 -10.754 -5.159 1.00 5.41 C ATOM 940 C GLN A 64 -2.669 -10.353 -6.601 1.00 72.11 C ATOM 941 O GLN A 64 -1.639 -9.730 -6.875 1.00 61.51 O ATOM 942 CB GLN A 64 -3.664 -9.593 -4.425 1.00 1.44 C ATOM 943 CG GLN A 64 -4.960 -9.135 -5.072 1.00 61.43 C ATOM 944 CD GLN A 64 -5.581 -7.950 -4.362 1.00 13.45 C ATOM 945 OE1 GLN A 64 -6.378 -8.110 -3.441 1.00 23.44 O ATOM 946 NE2 GLN A 64 -5.230 -6.749 -4.792 1.00 64.44 N ATOM 0 H GLN A 64 -1.234 -10.325 -4.105 1.00 20.11 H new ATOM 0 HA GLN A 64 -3.656 -11.610 -5.170 1.00 5.41 H new ATOM 0 HB2 GLN A 64 -3.869 -9.895 -3.398 1.00 1.44 H new ATOM 0 HB3 GLN A 64 -2.975 -8.750 -4.378 1.00 1.44 H new ATOM 0 HG2 GLN A 64 -4.768 -8.871 -6.112 1.00 61.43 H new ATOM 0 HG3 GLN A 64 -5.670 -9.962 -5.079 1.00 61.43 H new ATOM 0 HE21 GLN A 64 -4.565 -6.656 -5.560 1.00 64.44 H new ATOM 0 HE22 GLN A 64 -5.625 -5.916 -4.356 1.00 64.44 H new ATOM 955 N LYS A 65 -3.556 -10.714 -7.517 1.00 54.44 N ATOM 956 CA LYS A 65 -3.370 -10.416 -8.922 1.00 11.32 C ATOM 957 C LYS A 65 -3.652 -8.947 -9.217 1.00 23.13 C ATOM 958 O LYS A 65 -4.647 -8.386 -8.761 1.00 43.43 O ATOM 959 CB LYS A 65 -4.289 -11.301 -9.762 1.00 30.23 C ATOM 960 CG LYS A 65 -4.094 -11.132 -11.256 1.00 61.51 C ATOM 961 CD LYS A 65 -2.649 -11.371 -11.642 1.00 54.54 C ATOM 962 CE LYS A 65 -2.475 -11.397 -13.150 1.00 50.33 C ATOM 963 NZ LYS A 65 -2.868 -10.108 -13.790 1.00 3.24 N ATOM 0 H LYS A 65 -4.417 -11.218 -7.306 1.00 54.44 H new ATOM 0 HA LYS A 65 -2.330 -10.619 -9.180 1.00 11.32 H new ATOM 0 HB2 LYS A 65 -4.117 -12.344 -9.497 1.00 30.23 H new ATOM 0 HB3 LYS A 65 -5.326 -11.075 -9.511 1.00 30.23 H new ATOM 0 HG2 LYS A 65 -4.738 -11.829 -11.792 1.00 61.51 H new ATOM 0 HG3 LYS A 65 -4.393 -10.127 -11.555 1.00 61.51 H new ATOM 0 HD2 LYS A 65 -2.023 -10.588 -11.216 1.00 54.54 H new ATOM 0 HD3 LYS A 65 -2.309 -12.316 -11.219 1.00 54.54 H new ATOM 0 HE2 LYS A 65 -1.434 -11.616 -13.389 1.00 50.33 H new ATOM 0 HE3 LYS A 65 -3.075 -12.205 -13.568 1.00 50.33 H new ATOM 0 HZ1 LYS A 65 -2.167 -9.852 -14.514 1.00 3.24 H new ATOM 0 HZ2 LYS A 65 -3.803 -10.212 -14.234 1.00 3.24 H new ATOM 0 HZ3 LYS A 65 -2.909 -9.360 -13.068 1.00 3.24 H new ATOM 977 N ALA A 66 -2.761 -8.332 -9.975 1.00 5.44 N ATOM 978 CA ALA A 66 -2.958 -6.975 -10.443 1.00 51.44 C ATOM 979 C ALA A 66 -3.009 -6.983 -11.959 1.00 40.42 C ATOM 980 O ALA A 66 -2.305 -7.822 -12.561 1.00 31.33 O ATOM 981 CB ALA A 66 -1.851 -6.054 -9.945 1.00 52.14 C ATOM 982 OXT ALA A 66 -3.750 -6.173 -12.544 1.00 0.00 O ATOM 0 H ALA A 66 -1.886 -8.758 -10.281 1.00 5.44 H new ATOM 0 HA ALA A 66 -3.898 -6.592 -10.046 1.00 51.44 H new ATOM 0 HB1 ALA A 66 -2.026 -5.043 -10.312 1.00 52.14 H new ATOM 0 HB2 ALA A 66 -1.845 -6.048 -8.855 1.00 52.14 H new ATOM 0 HB3 ALA A 66 -0.888 -6.411 -10.311 1.00 52.14 H new