USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 473 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 34 GLN : amide:sc= 1.15 K(o=1.9,f=-5.4!) USER MOD Set 1.2: A 65 LYS NZ :NH3+ -163:sc= 0.738 (180deg=-0.494) USER MOD Set 2.1: A 29 HIS :FLIP no HD1:sc= -0.0222 F(o=-1.5!,f=-0.032) USER MOD Set 2.2: A 59 GLN : amide:sc=-0.00996 K(o=-0.032,f=-1.7) USER MOD Set 3.1: A 3 GLN : amide:sc= 1.01 K(o=1.9,f=1.2) USER MOD Set 3.2: A 48 THR OG1 : rot 180:sc= 0.874 USER MOD Single : A 1 MET CE :methyl 164:sc= -0.1 (180deg=-0.578) USER MOD Single : A 1 MET N :NH3+ -130:sc= 1.09 (180deg=0.0784) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 177:sc= 0.893 (180deg=0.76) USER MOD Single : A 10 ASN :FLIP amide:sc= -2.2! C(o=-7.3!,f=-2.2!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.282 X(o=-0.28,f=-0.026) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -107:sc= 0.684 (180deg=0.00521) USER MOD Single : A 40 SER OG : rot 180:sc= 0.0261 USER MOD Single : A 45 GLN :FLIP amide:sc= -0.541 F(o=-1.8!,f=-0.54) USER MOD Single : A 55 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.174 -3.397 2.791 1.00 53.34 N ATOM 2 CA MET A 1 1.575 -3.878 1.526 1.00 12.10 C ATOM 3 C MET A 1 2.318 -3.276 0.346 1.00 13.31 C ATOM 4 O MET A 1 2.290 -2.061 0.138 1.00 74.45 O ATOM 5 CB MET A 1 0.089 -3.509 1.457 1.00 2.43 C ATOM 6 CG MET A 1 -0.618 -4.061 0.229 1.00 53.34 C ATOM 7 SD MET A 1 -0.568 -5.864 0.147 1.00 52.33 S ATOM 8 CE MET A 1 -1.449 -6.301 1.648 1.00 74.14 C ATOM 0 H1 MET A 1 2.367 -4.207 3.414 1.00 53.34 H new ATOM 0 H2 MET A 1 3.063 -2.898 2.586 1.00 53.34 H new ATOM 0 H3 MET A 1 1.513 -2.748 3.263 1.00 53.34 H new ATOM 0 HA MET A 1 1.660 -4.964 1.489 1.00 12.10 H new ATOM 0 HB2 MET A 1 -0.411 -3.880 2.352 1.00 2.43 H new ATOM 0 HB3 MET A 1 -0.008 -2.423 1.465 1.00 2.43 H new ATOM 0 HG2 MET A 1 -1.657 -3.730 0.234 1.00 53.34 H new ATOM 0 HG3 MET A 1 -0.156 -3.648 -0.668 1.00 53.34 H new ATOM 0 HE1 MET A 1 -1.749 -7.348 1.602 1.00 74.14 H new ATOM 0 HE2 MET A 1 -0.799 -6.148 2.509 1.00 74.14 H new ATOM 0 HE3 MET A 1 -2.335 -5.673 1.746 1.00 74.14 H new ATOM 20 N GLU A 2 2.979 -4.126 -0.425 1.00 62.00 N ATOM 21 CA GLU A 2 3.853 -3.666 -1.492 1.00 41.52 C ATOM 22 C GLU A 2 3.310 -4.102 -2.849 1.00 34.42 C ATOM 23 O GLU A 2 2.298 -4.804 -2.931 1.00 74.12 O ATOM 24 CB GLU A 2 5.259 -4.247 -1.307 1.00 70.40 C ATOM 25 CG GLU A 2 5.659 -4.479 0.145 1.00 50.15 C ATOM 26 CD GLU A 2 5.814 -3.205 0.947 1.00 11.34 C ATOM 27 OE1 GLU A 2 6.795 -2.471 0.714 1.00 71.32 O ATOM 28 OE2 GLU A 2 4.977 -2.956 1.843 1.00 22.32 O ATOM 0 H GLU A 2 2.926 -5.140 -0.331 1.00 62.00 H new ATOM 0 HA GLU A 2 3.897 -2.578 -1.453 1.00 41.52 H new ATOM 0 HB2 GLU A 2 5.321 -5.194 -1.844 1.00 70.40 H new ATOM 0 HB3 GLU A 2 5.981 -3.572 -1.767 1.00 70.40 H new ATOM 0 HG2 GLU A 2 4.909 -5.109 0.623 1.00 50.15 H new ATOM 0 HG3 GLU A 2 6.600 -5.029 0.170 1.00 50.15 H new ATOM 35 N GLN A 3 3.986 -3.689 -3.907 1.00 71.51 N ATOM 36 CA GLN A 3 3.666 -4.139 -5.252 1.00 14.15 C ATOM 37 C GLN A 3 4.955 -4.228 -6.064 1.00 11.24 C ATOM 38 O GLN A 3 5.901 -3.477 -5.812 1.00 62.44 O ATOM 39 CB GLN A 3 2.665 -3.182 -5.907 1.00 4.32 C ATOM 40 CG GLN A 3 2.103 -3.689 -7.225 1.00 5.41 C ATOM 41 CD GLN A 3 1.002 -2.803 -7.768 1.00 44.45 C ATOM 42 OE1 GLN A 3 1.259 -1.863 -8.518 1.00 51.21 O ATOM 43 NE2 GLN A 3 -0.234 -3.100 -7.396 1.00 2.40 N ATOM 0 H GLN A 3 4.768 -3.036 -3.860 1.00 71.51 H new ATOM 0 HA GLN A 3 3.203 -5.125 -5.213 1.00 14.15 H new ATOM 0 HB2 GLN A 3 1.841 -3.004 -5.216 1.00 4.32 H new ATOM 0 HB3 GLN A 3 3.152 -2.222 -6.076 1.00 4.32 H new ATOM 0 HG2 GLN A 3 2.907 -3.753 -7.958 1.00 5.41 H new ATOM 0 HG3 GLN A 3 1.717 -4.699 -7.087 1.00 5.41 H new ATOM 0 HE21 GLN A 3 -0.403 -3.889 -6.772 1.00 2.40 H new ATOM 0 HE22 GLN A 3 -1.017 -2.540 -7.734 1.00 2.40 H new ATOM 52 N GLY A 4 5.012 -5.158 -7.006 1.00 44.32 N ATOM 53 CA GLY A 4 6.218 -5.329 -7.792 1.00 3.31 C ATOM 54 C GLY A 4 5.987 -6.142 -9.046 1.00 72.51 C ATOM 55 O GLY A 4 4.928 -6.743 -9.221 1.00 55.14 O ATOM 0 H GLY A 4 4.250 -5.794 -7.240 1.00 44.32 H new ATOM 0 HA2 GLY A 4 6.610 -4.350 -8.066 1.00 3.31 H new ATOM 0 HA3 GLY A 4 6.978 -5.817 -7.182 1.00 3.31 H new ATOM 59 N THR A 5 6.982 -6.162 -9.915 1.00 13.40 N ATOM 60 CA THR A 5 6.894 -6.889 -11.167 1.00 61.33 C ATOM 61 C THR A 5 7.660 -8.204 -11.070 1.00 5.55 C ATOM 62 O THR A 5 8.810 -8.227 -10.627 1.00 33.22 O ATOM 63 CB THR A 5 7.472 -6.048 -12.323 1.00 5.42 C ATOM 64 OG1 THR A 5 7.030 -4.688 -12.205 1.00 50.42 O ATOM 65 CG2 THR A 5 7.042 -6.601 -13.673 1.00 14.54 C ATOM 0 H THR A 5 7.868 -5.678 -9.773 1.00 13.40 H new ATOM 0 HA THR A 5 5.842 -7.096 -11.366 1.00 61.33 H new ATOM 0 HB THR A 5 8.559 -6.092 -12.260 1.00 5.42 H new ATOM 0 HG1 THR A 5 7.402 -4.158 -12.941 1.00 50.42 H new ATOM 0 HG21 THR A 5 7.465 -5.988 -14.469 1.00 14.54 H new ATOM 0 HG22 THR A 5 7.398 -7.626 -13.777 1.00 14.54 H new ATOM 0 HG23 THR A 5 5.954 -6.586 -13.742 1.00 14.54 H new ATOM 73 N VAL A 6 7.020 -9.297 -11.463 1.00 60.44 N ATOM 74 CA VAL A 6 7.676 -10.597 -11.464 1.00 44.25 C ATOM 75 C VAL A 6 8.781 -10.610 -12.514 1.00 43.41 C ATOM 76 O VAL A 6 8.508 -10.554 -13.712 1.00 33.42 O ATOM 77 CB VAL A 6 6.680 -11.744 -11.745 1.00 13.31 C ATOM 78 CG1 VAL A 6 7.379 -13.098 -11.691 1.00 61.34 C ATOM 79 CG2 VAL A 6 5.522 -11.702 -10.761 1.00 42.02 C ATOM 0 H VAL A 6 6.052 -9.310 -11.784 1.00 60.44 H new ATOM 0 HA VAL A 6 8.098 -10.759 -10.472 1.00 44.25 H new ATOM 0 HB VAL A 6 6.283 -11.607 -12.751 1.00 13.31 H new ATOM 0 HG11 VAL A 6 6.656 -13.889 -11.892 1.00 61.34 H new ATOM 0 HG12 VAL A 6 8.170 -13.130 -12.441 1.00 61.34 H new ATOM 0 HG13 VAL A 6 7.812 -13.245 -10.701 1.00 61.34 H new ATOM 0 HG21 VAL A 6 4.832 -12.518 -10.976 1.00 42.02 H new ATOM 0 HG22 VAL A 6 5.904 -11.808 -9.745 1.00 42.02 H new ATOM 0 HG23 VAL A 6 4.999 -10.750 -10.855 1.00 42.02 H new ATOM 89 N LYS A 7 10.023 -10.669 -12.058 1.00 54.23 N ATOM 90 CA LYS A 7 11.165 -10.579 -12.953 1.00 5.40 C ATOM 91 C LYS A 7 11.510 -11.941 -13.541 1.00 34.31 C ATOM 92 O LYS A 7 11.805 -12.052 -14.729 1.00 20.50 O ATOM 93 CB LYS A 7 12.382 -10.005 -12.218 1.00 13.15 C ATOM 94 CG LYS A 7 13.648 -9.954 -13.067 1.00 13.45 C ATOM 95 CD LYS A 7 13.507 -9.000 -14.246 1.00 5.30 C ATOM 96 CE LYS A 7 13.477 -7.545 -13.799 1.00 13.52 C ATOM 97 NZ LYS A 7 14.776 -7.117 -13.214 1.00 0.43 N ATOM 0 H LYS A 7 10.265 -10.779 -11.073 1.00 54.23 H new ATOM 0 HA LYS A 7 10.895 -9.909 -13.769 1.00 5.40 H new ATOM 0 HB2 LYS A 7 12.145 -8.998 -11.875 1.00 13.15 H new ATOM 0 HB3 LYS A 7 12.575 -10.607 -11.330 1.00 13.15 H new ATOM 0 HG2 LYS A 7 14.488 -9.642 -12.447 1.00 13.45 H new ATOM 0 HG3 LYS A 7 13.878 -10.954 -13.435 1.00 13.45 H new ATOM 0 HD2 LYS A 7 14.337 -9.151 -14.936 1.00 5.30 H new ATOM 0 HD3 LYS A 7 12.592 -9.231 -14.792 1.00 5.30 H new ATOM 0 HE2 LYS A 7 13.235 -6.909 -14.650 1.00 13.52 H new ATOM 0 HE3 LYS A 7 12.685 -7.408 -13.063 1.00 13.52 H new ATOM 0 HZ1 LYS A 7 14.731 -6.107 -12.969 1.00 0.43 H new ATOM 0 HZ2 LYS A 7 14.971 -7.673 -12.357 1.00 0.43 H new ATOM 0 HZ3 LYS A 7 15.536 -7.271 -13.907 1.00 0.43 H new ATOM 111 N TRP A 8 11.462 -12.975 -12.714 1.00 32.33 N ATOM 112 CA TRP A 8 11.897 -14.294 -13.140 1.00 1.44 C ATOM 113 C TRP A 8 11.120 -15.371 -12.401 1.00 62.40 C ATOM 114 O TRP A 8 10.706 -15.169 -11.261 1.00 53.35 O ATOM 115 CB TRP A 8 13.394 -14.452 -12.869 1.00 10.30 C ATOM 116 CG TRP A 8 14.060 -15.465 -13.747 1.00 20.30 C ATOM 117 CD1 TRP A 8 14.265 -16.787 -13.478 1.00 65.02 C ATOM 118 CD2 TRP A 8 14.614 -15.227 -15.044 1.00 1.51 C ATOM 119 NE1 TRP A 8 14.916 -17.385 -14.530 1.00 14.34 N ATOM 120 CE2 TRP A 8 15.140 -16.446 -15.503 1.00 23.43 C ATOM 121 CE3 TRP A 8 14.715 -14.097 -15.859 1.00 25.53 C ATOM 122 CZ2 TRP A 8 15.755 -16.568 -16.745 1.00 33.01 C ATOM 123 CZ3 TRP A 8 15.327 -14.218 -17.090 1.00 55.15 C ATOM 124 CH2 TRP A 8 15.841 -15.446 -17.523 1.00 42.52 C ATOM 0 H TRP A 8 11.129 -12.926 -11.751 1.00 32.33 H new ATOM 0 HA TRP A 8 11.709 -14.401 -14.208 1.00 1.44 H new ATOM 0 HB2 TRP A 8 13.883 -13.488 -13.006 1.00 10.30 H new ATOM 0 HB3 TRP A 8 13.538 -14.737 -11.827 1.00 10.30 H new ATOM 0 HD1 TRP A 8 13.960 -17.289 -12.572 1.00 65.02 H new ATOM 0 HE1 TRP A 8 15.188 -18.367 -14.579 1.00 14.34 H new ATOM 0 HE3 TRP A 8 14.321 -13.146 -15.532 1.00 25.53 H new ATOM 0 HZ2 TRP A 8 16.150 -17.515 -17.083 1.00 33.01 H new ATOM 0 HZ3 TRP A 8 15.411 -13.352 -17.729 1.00 55.15 H new ATOM 0 HH2 TRP A 8 16.315 -15.509 -18.491 1.00 42.52 H new ATOM 135 N PHE A 9 10.913 -16.505 -13.046 1.00 61.41 N ATOM 136 CA PHE A 9 10.223 -17.614 -12.412 1.00 45.24 C ATOM 137 C PHE A 9 10.996 -18.914 -12.617 1.00 24.21 C ATOM 138 O PHE A 9 10.838 -19.590 -13.633 1.00 24.04 O ATOM 139 CB PHE A 9 8.801 -17.726 -12.973 1.00 53.20 C ATOM 140 CG PHE A 9 7.963 -18.790 -12.323 1.00 22.20 C ATOM 141 CD1 PHE A 9 7.575 -18.675 -10.998 1.00 41.04 C ATOM 142 CD2 PHE A 9 7.559 -19.905 -13.041 1.00 32.05 C ATOM 143 CE1 PHE A 9 6.802 -19.651 -10.401 1.00 74.33 C ATOM 144 CE2 PHE A 9 6.784 -20.884 -12.449 1.00 44.21 C ATOM 145 CZ PHE A 9 6.405 -20.756 -11.128 1.00 45.45 C ATOM 0 H PHE A 9 11.212 -16.682 -14.005 1.00 61.41 H new ATOM 0 HA PHE A 9 10.161 -17.430 -11.339 1.00 45.24 H new ATOM 0 HB2 PHE A 9 8.301 -16.765 -12.858 1.00 53.20 H new ATOM 0 HB3 PHE A 9 8.860 -17.929 -14.042 1.00 53.20 H new ATOM 0 HD1 PHE A 9 7.881 -17.812 -10.425 1.00 41.04 H new ATOM 0 HD2 PHE A 9 7.853 -20.010 -14.075 1.00 32.05 H new ATOM 0 HE1 PHE A 9 6.508 -19.550 -9.367 1.00 74.33 H new ATOM 0 HE2 PHE A 9 6.475 -21.748 -13.019 1.00 44.21 H new ATOM 0 HZ PHE A 9 5.799 -21.519 -10.663 1.00 45.45 H new ATOM 155 N ASN A 10 11.841 -19.264 -11.657 1.00 51.11 N ATOM 156 CA ASN A 10 12.623 -20.487 -11.759 1.00 51.15 C ATOM 157 C ASN A 10 11.788 -21.690 -11.338 1.00 32.12 C ATOM 158 O ASN A 10 11.844 -22.157 -10.196 1.00 21.45 O ATOM 159 CB ASN A 10 13.932 -20.395 -10.960 1.00 11.31 C ATOM 160 CG ASN A 10 13.767 -19.807 -9.572 1.00 71.10 C ATOM 161 OD1 ASN A 10 13.533 -20.656 -8.587 1.00 63.15 O flip ATOM 162 ND2 ASN A 10 13.866 -18.595 -9.387 1.00 50.11 N flip ATOM 0 H ASN A 10 12.001 -18.724 -10.807 1.00 51.11 H new ATOM 0 HA ASN A 10 12.904 -20.621 -12.804 1.00 51.15 H new ATOM 0 HB2 ASN A 10 14.363 -21.392 -10.872 1.00 11.31 H new ATOM 0 HB3 ASN A 10 14.645 -19.788 -11.518 1.00 11.31 H new ATOM 0 HD21 ASN A 10 14.047 -17.972 -10.174 1.00 50.11 H new ATOM 0 HD22 ASN A 10 13.767 -18.213 -8.446 1.00 50.11 H new ATOM 169 N ALA A 11 10.993 -22.173 -12.283 1.00 1.44 N ATOM 170 CA ALA A 11 10.048 -23.255 -12.037 1.00 51.33 C ATOM 171 C ALA A 11 10.750 -24.571 -11.715 1.00 62.04 C ATOM 172 O ALA A 11 10.203 -25.409 -11.001 1.00 64.33 O ATOM 173 CB ALA A 11 9.131 -23.430 -13.235 1.00 71.34 C ATOM 0 H ALA A 11 10.985 -21.826 -13.242 1.00 1.44 H new ATOM 0 HA ALA A 11 9.457 -22.980 -11.163 1.00 51.33 H new ATOM 0 HB1 ALA A 11 8.429 -24.241 -13.041 1.00 71.34 H new ATOM 0 HB2 ALA A 11 8.579 -22.506 -13.409 1.00 71.34 H new ATOM 0 HB3 ALA A 11 9.726 -23.669 -14.117 1.00 71.34 H new ATOM 179 N GLU A 12 11.967 -24.745 -12.215 1.00 35.51 N ATOM 180 CA GLU A 12 12.691 -25.993 -12.003 1.00 13.40 C ATOM 181 C GLU A 12 13.310 -26.055 -10.608 1.00 34.40 C ATOM 182 O GLU A 12 13.893 -27.069 -10.225 1.00 73.52 O ATOM 183 CB GLU A 12 13.747 -26.226 -13.097 1.00 2.00 C ATOM 184 CG GLU A 12 14.409 -24.966 -13.630 1.00 52.34 C ATOM 185 CD GLU A 12 15.221 -24.236 -12.588 1.00 30.20 C ATOM 186 OE1 GLU A 12 16.366 -24.656 -12.327 1.00 52.14 O ATOM 187 OE2 GLU A 12 14.723 -23.233 -12.043 1.00 51.00 O ATOM 0 H GLU A 12 12.469 -24.047 -12.764 1.00 35.51 H new ATOM 0 HA GLU A 12 11.965 -26.803 -12.072 1.00 13.40 H new ATOM 0 HB2 GLU A 12 14.520 -26.884 -12.700 1.00 2.00 H new ATOM 0 HB3 GLU A 12 13.277 -26.751 -13.929 1.00 2.00 H new ATOM 0 HG2 GLU A 12 15.056 -25.229 -14.467 1.00 52.34 H new ATOM 0 HG3 GLU A 12 13.642 -24.296 -14.018 1.00 52.34 H new ATOM 194 N LYS A 13 13.187 -24.972 -9.849 1.00 1.42 N ATOM 195 CA LYS A 13 13.576 -24.990 -8.443 1.00 23.40 C ATOM 196 C LYS A 13 12.412 -24.556 -7.557 1.00 15.03 C ATOM 197 O LYS A 13 12.498 -24.609 -6.329 1.00 25.43 O ATOM 198 CB LYS A 13 14.815 -24.124 -8.195 1.00 30.43 C ATOM 199 CG LYS A 13 16.057 -24.654 -8.894 1.00 44.25 C ATOM 200 CD LYS A 13 17.335 -24.076 -8.307 1.00 35.34 C ATOM 201 CE LYS A 13 17.433 -22.574 -8.510 1.00 23.14 C ATOM 202 NZ LYS A 13 18.687 -22.027 -7.930 1.00 34.45 N ATOM 0 H LYS A 13 12.824 -24.078 -10.179 1.00 1.42 H new ATOM 0 HA LYS A 13 13.838 -26.015 -8.180 1.00 23.40 H new ATOM 0 HB2 LYS A 13 14.617 -23.108 -8.538 1.00 30.43 H new ATOM 0 HB3 LYS A 13 15.004 -24.067 -7.123 1.00 30.43 H new ATOM 0 HG2 LYS A 13 16.081 -25.741 -8.814 1.00 44.25 H new ATOM 0 HG3 LYS A 13 16.005 -24.413 -9.956 1.00 44.25 H new ATOM 0 HD2 LYS A 13 17.377 -24.300 -7.241 1.00 35.34 H new ATOM 0 HD3 LYS A 13 18.196 -24.560 -8.768 1.00 35.34 H new ATOM 0 HE2 LYS A 13 17.394 -22.346 -9.575 1.00 23.14 H new ATOM 0 HE3 LYS A 13 16.574 -22.087 -8.048 1.00 23.14 H new ATOM 0 HZ1 LYS A 13 18.722 -20.999 -8.086 1.00 34.45 H new ATOM 0 HZ2 LYS A 13 18.712 -22.223 -6.909 1.00 34.45 H new ATOM 0 HZ3 LYS A 13 19.506 -22.475 -8.389 1.00 34.45 H new ATOM 216 N GLY A 14 11.324 -24.133 -8.191 1.00 40.31 N ATOM 217 CA GLY A 14 10.094 -23.844 -7.474 1.00 34.24 C ATOM 218 C GLY A 14 10.138 -22.558 -6.672 1.00 44.32 C ATOM 219 O GLY A 14 9.778 -22.547 -5.493 1.00 24.21 O ATOM 0 H GLY A 14 11.272 -23.984 -9.199 1.00 40.31 H new ATOM 0 HA2 GLY A 14 9.273 -23.787 -8.189 1.00 34.24 H new ATOM 0 HA3 GLY A 14 9.874 -24.673 -6.801 1.00 34.24 H new ATOM 223 N PHE A 15 10.567 -21.474 -7.304 1.00 54.12 N ATOM 224 CA PHE A 15 10.575 -20.166 -6.658 1.00 44.45 C ATOM 225 C PHE A 15 10.256 -19.080 -7.670 1.00 30.23 C ATOM 226 O PHE A 15 10.578 -19.209 -8.853 1.00 62.42 O ATOM 227 CB PHE A 15 11.933 -19.859 -6.009 1.00 72.21 C ATOM 228 CG PHE A 15 12.241 -20.668 -4.778 1.00 31.13 C ATOM 229 CD1 PHE A 15 11.576 -20.419 -3.586 1.00 55.22 C ATOM 230 CD2 PHE A 15 13.203 -21.664 -4.808 1.00 64.32 C ATOM 231 CE1 PHE A 15 11.863 -21.152 -2.450 1.00 51.14 C ATOM 232 CE2 PHE A 15 13.494 -22.401 -3.674 1.00 21.44 C ATOM 233 CZ PHE A 15 12.823 -22.144 -2.493 1.00 64.52 C ATOM 0 H PHE A 15 10.914 -21.473 -8.263 1.00 54.12 H new ATOM 0 HA PHE A 15 9.815 -20.187 -5.877 1.00 44.45 H new ATOM 0 HB2 PHE A 15 12.719 -20.030 -6.745 1.00 72.21 H new ATOM 0 HB3 PHE A 15 11.965 -18.801 -5.749 1.00 72.21 H new ATOM 0 HD1 PHE A 15 10.825 -19.643 -3.545 1.00 55.22 H new ATOM 0 HD2 PHE A 15 13.732 -21.868 -5.727 1.00 64.32 H new ATOM 0 HE1 PHE A 15 11.337 -20.949 -1.529 1.00 51.14 H new ATOM 0 HE2 PHE A 15 14.245 -23.176 -3.711 1.00 21.44 H new ATOM 0 HZ PHE A 15 13.049 -22.718 -1.606 1.00 64.52 H new ATOM 243 N GLY A 16 9.608 -18.024 -7.209 1.00 13.32 N ATOM 244 CA GLY A 16 9.367 -16.883 -8.066 1.00 43.43 C ATOM 245 C GLY A 16 10.152 -15.677 -7.601 1.00 14.04 C ATOM 246 O GLY A 16 10.257 -15.432 -6.401 1.00 33.34 O ATOM 0 H GLY A 16 9.245 -17.935 -6.260 1.00 13.32 H new ATOM 0 HA2 GLY A 16 9.645 -17.129 -9.091 1.00 43.43 H new ATOM 0 HA3 GLY A 16 8.303 -16.648 -8.073 1.00 43.43 H new ATOM 250 N PHE A 17 10.707 -14.926 -8.538 1.00 2.14 N ATOM 251 CA PHE A 17 11.502 -13.759 -8.197 1.00 22.12 C ATOM 252 C PHE A 17 10.784 -12.488 -8.639 1.00 0.21 C ATOM 253 O PHE A 17 10.314 -12.386 -9.775 1.00 54.23 O ATOM 254 CB PHE A 17 12.879 -13.859 -8.862 1.00 54.14 C ATOM 255 CG PHE A 17 13.835 -12.771 -8.458 1.00 70.51 C ATOM 256 CD1 PHE A 17 14.522 -12.846 -7.256 1.00 62.53 C ATOM 257 CD2 PHE A 17 14.053 -11.678 -9.283 1.00 41.20 C ATOM 258 CE1 PHE A 17 15.406 -11.853 -6.884 1.00 42.11 C ATOM 259 CE2 PHE A 17 14.935 -10.681 -8.914 1.00 54.22 C ATOM 260 CZ PHE A 17 15.613 -10.770 -7.715 1.00 75.52 C ATOM 0 H PHE A 17 10.622 -15.104 -9.539 1.00 2.14 H new ATOM 0 HA PHE A 17 11.637 -13.719 -7.116 1.00 22.12 H new ATOM 0 HB2 PHE A 17 13.320 -14.825 -8.617 1.00 54.14 H new ATOM 0 HB3 PHE A 17 12.751 -13.832 -9.944 1.00 54.14 H new ATOM 0 HD1 PHE A 17 14.364 -13.691 -6.603 1.00 62.53 H new ATOM 0 HD2 PHE A 17 13.528 -11.605 -10.224 1.00 41.20 H new ATOM 0 HE1 PHE A 17 15.935 -11.923 -5.945 1.00 42.11 H new ATOM 0 HE2 PHE A 17 15.094 -9.833 -9.563 1.00 54.22 H new ATOM 0 HZ PHE A 17 16.305 -9.993 -7.427 1.00 75.52 H new ATOM 270 N ILE A 18 10.730 -11.512 -7.744 1.00 1.53 N ATOM 271 CA ILE A 18 9.990 -10.286 -7.989 1.00 72.44 C ATOM 272 C ILE A 18 10.880 -9.065 -7.778 1.00 53.21 C ATOM 273 O ILE A 18 11.752 -9.059 -6.903 1.00 22.45 O ATOM 274 CB ILE A 18 8.751 -10.187 -7.064 1.00 61.33 C ATOM 275 CG1 ILE A 18 7.881 -11.444 -7.194 1.00 70.23 C ATOM 276 CG2 ILE A 18 7.933 -8.943 -7.389 1.00 13.40 C ATOM 277 CD1 ILE A 18 6.706 -11.475 -6.241 1.00 72.23 C ATOM 0 H ILE A 18 11.194 -11.548 -6.836 1.00 1.53 H new ATOM 0 HA ILE A 18 9.654 -10.309 -9.026 1.00 72.44 H new ATOM 0 HB ILE A 18 9.101 -10.110 -6.035 1.00 61.33 H new ATOM 0 HG12 ILE A 18 7.509 -11.513 -8.216 1.00 70.23 H new ATOM 0 HG13 ILE A 18 8.501 -12.323 -7.020 1.00 70.23 H new ATOM 0 HG21 ILE A 18 7.068 -8.893 -6.728 1.00 13.40 H new ATOM 0 HG22 ILE A 18 8.549 -8.055 -7.248 1.00 13.40 H new ATOM 0 HG23 ILE A 18 7.596 -8.989 -8.425 1.00 13.40 H new ATOM 0 HD11 ILE A 18 6.139 -12.393 -6.393 1.00 72.23 H new ATOM 0 HD12 ILE A 18 7.069 -11.438 -5.214 1.00 72.23 H new ATOM 0 HD13 ILE A 18 6.062 -10.616 -6.429 1.00 72.23 H new ATOM 289 N GLU A 19 10.659 -8.045 -8.594 1.00 73.11 N ATOM 290 CA GLU A 19 11.402 -6.802 -8.510 1.00 50.43 C ATOM 291 C GLU A 19 10.495 -5.674 -8.033 1.00 10.23 C ATOM 292 O GLU A 19 9.397 -5.490 -8.555 1.00 21.42 O ATOM 293 CB GLU A 19 11.988 -6.452 -9.880 1.00 52.33 C ATOM 294 CG GLU A 19 12.652 -5.088 -9.923 1.00 75.41 C ATOM 295 CD GLU A 19 13.216 -4.748 -11.283 1.00 11.31 C ATOM 296 OE1 GLU A 19 14.373 -5.123 -11.558 1.00 34.32 O ATOM 297 OE2 GLU A 19 12.507 -4.101 -12.078 1.00 55.21 O ATOM 0 H GLU A 19 9.957 -8.059 -9.334 1.00 73.11 H new ATOM 0 HA GLU A 19 12.214 -6.927 -7.793 1.00 50.43 H new ATOM 0 HB2 GLU A 19 12.718 -7.212 -10.159 1.00 52.33 H new ATOM 0 HB3 GLU A 19 11.193 -6.484 -10.625 1.00 52.33 H new ATOM 0 HG2 GLU A 19 11.926 -4.327 -9.637 1.00 75.41 H new ATOM 0 HG3 GLU A 19 13.454 -5.057 -9.185 1.00 75.41 H new ATOM 304 N ARG A 20 10.949 -4.932 -7.037 1.00 51.32 N ATOM 305 CA ARG A 20 10.214 -3.771 -6.555 1.00 15.33 C ATOM 306 C ARG A 20 11.048 -2.513 -6.736 1.00 22.43 C ATOM 307 O ARG A 20 12.255 -2.590 -6.976 1.00 54.35 O ATOM 308 CB ARG A 20 9.848 -3.916 -5.077 1.00 64.34 C ATOM 309 CG ARG A 20 8.954 -5.100 -4.758 1.00 3.04 C ATOM 310 CD ARG A 20 8.612 -5.129 -3.279 1.00 44.04 C ATOM 311 NE ARG A 20 9.816 -5.063 -2.447 1.00 52.31 N ATOM 312 CZ ARG A 20 9.925 -4.329 -1.336 1.00 52.22 C ATOM 313 NH1 ARG A 20 8.883 -3.631 -0.891 1.00 70.12 N ATOM 314 NH2 ARG A 20 11.078 -4.295 -0.673 1.00 53.13 N ATOM 0 H ARG A 20 11.824 -5.112 -6.545 1.00 51.32 H new ATOM 0 HA ARG A 20 9.296 -3.698 -7.137 1.00 15.33 H new ATOM 0 HB2 ARG A 20 10.766 -4.005 -4.496 1.00 64.34 H new ATOM 0 HB3 ARG A 20 9.350 -3.004 -4.749 1.00 64.34 H new ATOM 0 HG2 ARG A 20 8.039 -5.041 -5.347 1.00 3.04 H new ATOM 0 HG3 ARG A 20 9.455 -6.027 -5.039 1.00 3.04 H new ATOM 0 HD2 ARG A 20 7.957 -4.291 -3.040 1.00 44.04 H new ATOM 0 HD3 ARG A 20 8.060 -6.041 -3.050 1.00 44.04 H new ATOM 0 HE ARG A 20 10.625 -5.614 -2.735 1.00 52.31 H new ATOM 0 HH11 ARG A 20 7.998 -3.656 -1.398 1.00 70.12 H new ATOM 0 HH12 ARG A 20 8.969 -3.071 -0.043 1.00 70.12 H new ATOM 0 HH21 ARG A 20 11.878 -4.829 -1.013 1.00 53.13 H new ATOM 0 HH22 ARG A 20 11.162 -3.735 0.175 1.00 53.13 H new ATOM 328 N GLU A 21 10.404 -1.363 -6.594 1.00 62.11 N ATOM 329 CA GLU A 21 11.082 -0.077 -6.703 1.00 43.02 C ATOM 330 C GLU A 21 12.088 0.099 -5.564 1.00 52.32 C ATOM 331 O GLU A 21 13.175 0.643 -5.749 1.00 32.21 O ATOM 332 CB GLU A 21 10.048 1.049 -6.664 1.00 23.21 C ATOM 333 CG GLU A 21 10.614 2.426 -6.970 1.00 5.30 C ATOM 334 CD GLU A 21 11.131 2.535 -8.387 1.00 51.15 C ATOM 335 OE1 GLU A 21 10.305 2.705 -9.313 1.00 63.01 O ATOM 336 OE2 GLU A 21 12.359 2.456 -8.585 1.00 40.05 O ATOM 0 H GLU A 21 9.405 -1.294 -6.401 1.00 62.11 H new ATOM 0 HA GLU A 21 11.623 -0.043 -7.648 1.00 43.02 H new ATOM 0 HB2 GLU A 21 9.258 0.826 -7.381 1.00 23.21 H new ATOM 0 HB3 GLU A 21 9.587 1.069 -5.677 1.00 23.21 H new ATOM 0 HG2 GLU A 21 9.841 3.177 -6.809 1.00 5.30 H new ATOM 0 HG3 GLU A 21 11.423 2.647 -6.273 1.00 5.30 H new ATOM 343 N ASN A 22 11.719 -0.391 -4.387 1.00 43.42 N ATOM 344 CA ASN A 22 12.539 -0.219 -3.191 1.00 20.34 C ATOM 345 C ASN A 22 13.299 -1.507 -2.865 1.00 53.41 C ATOM 346 O ASN A 22 13.740 -1.716 -1.737 1.00 62.14 O ATOM 347 CB ASN A 22 11.655 0.203 -2.008 1.00 3.25 C ATOM 348 CG ASN A 22 12.436 0.898 -0.904 1.00 52.32 C ATOM 349 OD1 ASN A 22 12.666 2.104 -0.962 1.00 44.01 O ATOM 350 ND2 ASN A 22 12.827 0.156 0.119 1.00 60.14 N ATOM 0 H ASN A 22 10.856 -0.912 -4.233 1.00 43.42 H new ATOM 0 HA ASN A 22 13.273 0.565 -3.379 1.00 20.34 H new ATOM 0 HB2 ASN A 22 10.871 0.870 -2.367 1.00 3.25 H new ATOM 0 HB3 ASN A 22 11.161 -0.678 -1.598 1.00 3.25 H new ATOM 0 HD21 ASN A 22 13.337 0.582 0.893 1.00 60.14 H new ATOM 0 HD22 ASN A 22 12.619 -0.842 0.134 1.00 60.14 H new ATOM 357 N GLY A 23 13.452 -2.372 -3.857 1.00 42.24 N ATOM 358 CA GLY A 23 14.169 -3.615 -3.642 1.00 14.41 C ATOM 359 C GLY A 23 13.869 -4.650 -4.702 1.00 32.14 C ATOM 360 O GLY A 23 12.797 -5.264 -4.699 1.00 72.24 O ATOM 0 H GLY A 23 13.095 -2.238 -4.803 1.00 42.24 H new ATOM 0 HA2 GLY A 23 15.240 -3.414 -3.628 1.00 14.41 H new ATOM 0 HA3 GLY A 23 13.907 -4.016 -2.663 1.00 14.41 H new ATOM 364 N ASP A 24 14.809 -4.845 -5.611 1.00 61.15 N ATOM 365 CA ASP A 24 14.654 -5.812 -6.686 1.00 41.23 C ATOM 366 C ASP A 24 15.220 -7.171 -6.279 1.00 35.01 C ATOM 367 O ASP A 24 16.094 -7.726 -6.942 1.00 53.33 O ATOM 368 CB ASP A 24 15.332 -5.300 -7.964 1.00 62.20 C ATOM 369 CG ASP A 24 16.818 -5.037 -7.801 1.00 23.42 C ATOM 370 OD1 ASP A 24 17.191 -4.169 -6.980 1.00 42.50 O ATOM 371 OD2 ASP A 24 17.620 -5.693 -8.498 1.00 24.05 O ATOM 0 H ASP A 24 15.696 -4.341 -5.626 1.00 61.15 H new ATOM 0 HA ASP A 24 13.590 -5.938 -6.886 1.00 41.23 H new ATOM 0 HB2 ASP A 24 15.186 -6.030 -8.760 1.00 62.20 H new ATOM 0 HB3 ASP A 24 14.842 -4.380 -8.282 1.00 62.20 H new ATOM 376 N ASP A 25 14.694 -7.710 -5.190 1.00 63.40 N ATOM 377 CA ASP A 25 15.126 -9.009 -4.685 1.00 24.34 C ATOM 378 C ASP A 25 14.076 -9.564 -3.727 1.00 4.14 C ATOM 379 O ASP A 25 14.194 -9.441 -2.506 1.00 61.21 O ATOM 380 CB ASP A 25 16.488 -8.892 -3.986 1.00 53.10 C ATOM 381 CG ASP A 25 17.041 -10.224 -3.509 1.00 53.33 C ATOM 382 OD1 ASP A 25 17.353 -11.086 -4.357 1.00 71.02 O ATOM 383 OD2 ASP A 25 17.216 -10.397 -2.284 1.00 54.25 O ATOM 0 H ASP A 25 13.963 -7.267 -4.634 1.00 63.40 H new ATOM 0 HA ASP A 25 15.237 -9.695 -5.524 1.00 24.34 H new ATOM 0 HB2 ASP A 25 17.202 -8.436 -4.672 1.00 53.10 H new ATOM 0 HB3 ASP A 25 16.393 -8.221 -3.133 1.00 53.10 H new ATOM 388 N VAL A 26 13.005 -10.104 -4.300 1.00 43.33 N ATOM 389 CA VAL A 26 11.923 -10.692 -3.519 1.00 11.24 C ATOM 390 C VAL A 26 11.594 -12.082 -4.052 1.00 24.21 C ATOM 391 O VAL A 26 11.581 -12.295 -5.264 1.00 11.13 O ATOM 392 CB VAL A 26 10.648 -9.815 -3.564 1.00 71.41 C ATOM 393 CG1 VAL A 26 9.552 -10.395 -2.681 1.00 61.22 C ATOM 394 CG2 VAL A 26 10.961 -8.383 -3.156 1.00 0.41 C ATOM 0 H VAL A 26 12.863 -10.146 -5.309 1.00 43.33 H new ATOM 0 HA VAL A 26 12.260 -10.758 -2.484 1.00 11.24 H new ATOM 0 HB VAL A 26 10.286 -9.808 -4.592 1.00 71.41 H new ATOM 0 HG11 VAL A 26 8.669 -9.758 -2.732 1.00 61.22 H new ATOM 0 HG12 VAL A 26 9.298 -11.397 -3.027 1.00 61.22 H new ATOM 0 HG13 VAL A 26 9.904 -10.446 -1.651 1.00 61.22 H new ATOM 0 HG21 VAL A 26 10.050 -7.786 -3.195 1.00 0.41 H new ATOM 0 HG22 VAL A 26 11.358 -8.372 -2.141 1.00 0.41 H new ATOM 0 HG23 VAL A 26 11.700 -7.963 -3.839 1.00 0.41 H new ATOM 404 N PHE A 27 11.337 -13.022 -3.150 1.00 14.03 N ATOM 405 CA PHE A 27 11.007 -14.388 -3.544 1.00 43.03 C ATOM 406 C PHE A 27 9.579 -14.740 -3.146 1.00 13.25 C ATOM 407 O PHE A 27 9.211 -14.656 -1.976 1.00 1.24 O ATOM 408 CB PHE A 27 11.981 -15.381 -2.907 1.00 74.05 C ATOM 409 CG PHE A 27 13.399 -15.218 -3.375 1.00 15.34 C ATOM 410 CD1 PHE A 27 13.843 -15.859 -4.521 1.00 43.55 C ATOM 411 CD2 PHE A 27 14.289 -14.421 -2.670 1.00 42.14 C ATOM 412 CE1 PHE A 27 15.147 -15.710 -4.955 1.00 60.35 C ATOM 413 CE2 PHE A 27 15.592 -14.269 -3.101 1.00 22.54 C ATOM 414 CZ PHE A 27 16.022 -14.915 -4.244 1.00 13.41 C ATOM 0 H PHE A 27 11.350 -12.865 -2.142 1.00 14.03 H new ATOM 0 HA PHE A 27 11.092 -14.452 -4.629 1.00 43.03 H new ATOM 0 HB2 PHE A 27 11.949 -15.264 -1.824 1.00 74.05 H new ATOM 0 HB3 PHE A 27 11.649 -16.395 -3.128 1.00 74.05 H new ATOM 0 HD1 PHE A 27 13.162 -16.482 -5.082 1.00 43.55 H new ATOM 0 HD2 PHE A 27 13.959 -13.914 -1.775 1.00 42.14 H new ATOM 0 HE1 PHE A 27 15.480 -16.215 -5.849 1.00 60.35 H new ATOM 0 HE2 PHE A 27 16.275 -13.645 -2.544 1.00 22.54 H new ATOM 0 HZ PHE A 27 17.042 -14.798 -4.580 1.00 13.41 H new ATOM 424 N VAL A 28 8.776 -15.139 -4.117 1.00 1.41 N ATOM 425 CA VAL A 28 7.394 -15.504 -3.852 1.00 70.33 C ATOM 426 C VAL A 28 7.257 -17.019 -3.702 1.00 51.52 C ATOM 427 O VAL A 28 7.876 -17.792 -4.449 1.00 42.11 O ATOM 428 CB VAL A 28 6.439 -14.987 -4.955 1.00 2.22 C ATOM 429 CG1 VAL A 28 6.775 -15.591 -6.306 1.00 5.02 C ATOM 430 CG2 VAL A 28 4.985 -15.264 -4.592 1.00 33.11 C ATOM 0 H VAL A 28 9.056 -15.219 -5.095 1.00 1.41 H new ATOM 0 HA VAL A 28 7.107 -15.027 -2.915 1.00 70.33 H new ATOM 0 HB VAL A 28 6.576 -13.908 -5.026 1.00 2.22 H new ATOM 0 HG11 VAL A 28 6.086 -15.207 -7.058 1.00 5.02 H new ATOM 0 HG12 VAL A 28 7.796 -15.325 -6.580 1.00 5.02 H new ATOM 0 HG13 VAL A 28 6.685 -16.676 -6.252 1.00 5.02 H new ATOM 0 HG21 VAL A 28 4.335 -14.891 -5.383 1.00 33.11 H new ATOM 0 HG22 VAL A 28 4.837 -16.338 -4.477 1.00 33.11 H new ATOM 0 HG23 VAL A 28 4.742 -14.762 -3.656 1.00 33.11 H new ATOM 440 N HIS A 29 6.472 -17.423 -2.705 1.00 32.34 N ATOM 441 CA HIS A 29 6.187 -18.831 -2.451 1.00 73.10 C ATOM 442 C HIS A 29 4.751 -19.143 -2.847 1.00 34.04 C ATOM 443 O HIS A 29 3.868 -18.292 -2.716 1.00 3.24 O ATOM 444 CB HIS A 29 6.375 -19.176 -0.968 1.00 50.40 C ATOM 445 CG HIS A 29 7.787 -19.107 -0.470 1.00 22.42 C ATOM 446 ND1 HIS A 29 8.514 -18.064 -0.006 1.00 4.55 N flip ATOM 447 CD2 HIS A 29 8.599 -20.212 -0.359 1.00 73.14 C flip ATOM 448 CE1 HIS A 29 9.738 -18.553 0.384 1.00 45.25 C flip ATOM 449 NE2 HIS A 29 9.758 -19.853 0.158 1.00 52.14 N flip ATOM 0 H HIS A 29 6.017 -16.784 -2.053 1.00 32.34 H new ATOM 0 HA HIS A 29 6.883 -19.426 -3.043 1.00 73.10 H new ATOM 0 HB2 HIS A 29 5.764 -18.497 -0.373 1.00 50.40 H new ATOM 0 HB3 HIS A 29 5.994 -20.183 -0.795 1.00 50.40 H new ATOM 0 HD2 HIS A 29 8.329 -21.217 -0.650 1.00 73.14 H new ATOM 0 HE1 HIS A 29 10.546 -17.972 0.804 1.00 45.25 H new ATOM 0 HE2 HIS A 29 10.541 -20.477 0.351 1.00 52.14 H new ATOM 458 N PHE A 30 4.508 -20.367 -3.293 1.00 32.10 N ATOM 459 CA PHE A 30 3.166 -20.777 -3.696 1.00 11.43 C ATOM 460 C PHE A 30 2.249 -20.910 -2.481 1.00 35.43 C ATOM 461 O PHE A 30 1.033 -21.034 -2.617 1.00 52.24 O ATOM 462 CB PHE A 30 3.205 -22.102 -4.461 1.00 74.04 C ATOM 463 CG PHE A 30 3.977 -22.047 -5.749 1.00 50.35 C ATOM 464 CD1 PHE A 30 3.348 -21.695 -6.933 1.00 14.33 C ATOM 465 CD2 PHE A 30 5.327 -22.355 -5.777 1.00 43.33 C ATOM 466 CE1 PHE A 30 4.053 -21.650 -8.120 1.00 5.41 C ATOM 467 CE2 PHE A 30 6.039 -22.312 -6.960 1.00 54.53 C ATOM 468 CZ PHE A 30 5.401 -21.959 -8.134 1.00 54.33 C ATOM 0 H PHE A 30 5.218 -21.093 -3.386 1.00 32.10 H new ATOM 0 HA PHE A 30 2.769 -20.004 -4.354 1.00 11.43 H new ATOM 0 HB2 PHE A 30 3.644 -22.866 -3.820 1.00 74.04 H new ATOM 0 HB3 PHE A 30 2.183 -22.415 -4.676 1.00 74.04 H new ATOM 0 HD1 PHE A 30 2.295 -21.453 -6.927 1.00 14.33 H new ATOM 0 HD2 PHE A 30 5.830 -22.632 -4.862 1.00 43.33 H new ATOM 0 HE1 PHE A 30 3.552 -21.374 -9.036 1.00 5.41 H new ATOM 0 HE2 PHE A 30 7.092 -22.554 -6.967 1.00 54.53 H new ATOM 0 HZ PHE A 30 5.954 -21.924 -9.061 1.00 54.33 H new ATOM 478 N SER A 31 2.844 -20.873 -1.295 1.00 64.45 N ATOM 479 CA SER A 31 2.095 -20.959 -0.047 1.00 40.40 C ATOM 480 C SER A 31 1.231 -19.713 0.173 1.00 30.11 C ATOM 481 O SER A 31 0.339 -19.709 1.025 1.00 21.45 O ATOM 482 CB SER A 31 3.069 -21.131 1.119 1.00 55.33 C ATOM 483 OG SER A 31 4.027 -22.137 0.831 1.00 64.44 O ATOM 0 H SER A 31 3.852 -20.783 -1.171 1.00 64.45 H new ATOM 0 HA SER A 31 1.430 -21.820 -0.104 1.00 40.40 H new ATOM 0 HB2 SER A 31 3.575 -20.187 1.318 1.00 55.33 H new ATOM 0 HB3 SER A 31 2.519 -21.394 2.022 1.00 55.33 H new ATOM 0 HG SER A 31 4.641 -22.230 1.589 1.00 64.44 H new ATOM 489 N ALA A 32 1.494 -18.660 -0.596 1.00 24.35 N ATOM 490 CA ALA A 32 0.762 -17.407 -0.452 1.00 61.12 C ATOM 491 C ALA A 32 0.380 -16.833 -1.812 1.00 14.40 C ATOM 492 O ALA A 32 0.123 -15.634 -1.945 1.00 31.40 O ATOM 493 CB ALA A 32 1.607 -16.410 0.326 1.00 22.22 C ATOM 0 H ALA A 32 2.208 -18.650 -1.324 1.00 24.35 H new ATOM 0 HA ALA A 32 -0.160 -17.604 0.095 1.00 61.12 H new ATOM 0 HB1 ALA A 32 1.059 -15.474 0.433 1.00 22.22 H new ATOM 0 HB2 ALA A 32 1.830 -16.815 1.313 1.00 22.22 H new ATOM 0 HB3 ALA A 32 2.538 -16.226 -0.210 1.00 22.22 H new ATOM 499 N ILE A 33 0.314 -17.703 -2.809 1.00 53.13 N ATOM 500 CA ILE A 33 0.098 -17.275 -4.180 1.00 41.34 C ATOM 501 C ILE A 33 -1.384 -17.003 -4.464 1.00 73.14 C ATOM 502 O ILE A 33 -2.271 -17.573 -3.823 1.00 1.01 O ATOM 503 CB ILE A 33 0.648 -18.324 -5.176 1.00 50.41 C ATOM 504 CG1 ILE A 33 0.775 -17.722 -6.572 1.00 35.50 C ATOM 505 CG2 ILE A 33 -0.240 -19.559 -5.215 1.00 63.44 C ATOM 506 CD1 ILE A 33 1.714 -16.542 -6.632 1.00 74.14 C ATOM 0 H ILE A 33 0.407 -18.712 -2.692 1.00 53.13 H new ATOM 0 HA ILE A 33 0.642 -16.340 -4.315 1.00 41.34 H new ATOM 0 HB ILE A 33 1.638 -18.626 -4.832 1.00 50.41 H new ATOM 0 HG12 ILE A 33 1.125 -18.491 -7.261 1.00 35.50 H new ATOM 0 HG13 ILE A 33 -0.211 -17.410 -6.916 1.00 35.50 H new ATOM 0 HG21 ILE A 33 0.170 -20.280 -5.923 1.00 63.44 H new ATOM 0 HG22 ILE A 33 -0.282 -20.008 -4.223 1.00 63.44 H new ATOM 0 HG23 ILE A 33 -1.245 -19.275 -5.527 1.00 63.44 H new ATOM 0 HD11 ILE A 33 1.757 -16.163 -7.653 1.00 74.14 H new ATOM 0 HD12 ILE A 33 1.354 -15.756 -5.968 1.00 74.14 H new ATOM 0 HD13 ILE A 33 2.710 -16.853 -6.318 1.00 74.14 H new ATOM 518 N GLN A 34 -1.635 -16.101 -5.406 1.00 22.21 N ATOM 519 CA GLN A 34 -2.993 -15.783 -5.837 1.00 4.25 C ATOM 520 C GLN A 34 -3.538 -16.864 -6.771 1.00 3.11 C ATOM 521 O GLN A 34 -2.873 -17.872 -7.020 1.00 3.31 O ATOM 522 CB GLN A 34 -3.027 -14.399 -6.511 1.00 10.14 C ATOM 523 CG GLN A 34 -1.962 -14.173 -7.586 1.00 22.41 C ATOM 524 CD GLN A 34 -2.338 -14.731 -8.950 1.00 63.41 C ATOM 525 OE1 GLN A 34 -2.948 -14.040 -9.765 1.00 73.34 O ATOM 526 NE2 GLN A 34 -1.960 -15.970 -9.221 1.00 11.00 N ATOM 0 H GLN A 34 -0.909 -15.572 -5.890 1.00 22.21 H new ATOM 0 HA GLN A 34 -3.637 -15.753 -4.958 1.00 4.25 H new ATOM 0 HB2 GLN A 34 -4.010 -14.255 -6.960 1.00 10.14 H new ATOM 0 HB3 GLN A 34 -2.912 -13.635 -5.742 1.00 10.14 H new ATOM 0 HG2 GLN A 34 -1.776 -13.103 -7.680 1.00 22.41 H new ATOM 0 HG3 GLN A 34 -1.028 -14.632 -7.261 1.00 22.41 H new ATOM 0 HE21 GLN A 34 -1.456 -16.514 -8.521 1.00 11.00 H new ATOM 0 HE22 GLN A 34 -2.173 -16.381 -10.130 1.00 11.00 H new ATOM 535 N GLY A 35 -4.741 -16.651 -7.289 1.00 4.41 N ATOM 536 CA GLY A 35 -5.350 -17.625 -8.172 1.00 72.21 C ATOM 537 C GLY A 35 -6.229 -16.983 -9.226 1.00 22.05 C ATOM 538 O GLY A 35 -5.901 -15.916 -9.748 1.00 21.44 O ATOM 0 H GLY A 35 -5.306 -15.820 -7.113 1.00 4.41 H new ATOM 0 HA2 GLY A 35 -4.568 -18.207 -8.661 1.00 72.21 H new ATOM 0 HA3 GLY A 35 -5.945 -18.323 -7.583 1.00 72.21 H new ATOM 542 N ASP A 36 -7.342 -17.650 -9.529 1.00 60.55 N ATOM 543 CA ASP A 36 -8.307 -17.191 -10.533 1.00 15.44 C ATOM 544 C ASP A 36 -7.724 -17.280 -11.936 1.00 72.43 C ATOM 545 O ASP A 36 -7.107 -16.339 -12.440 1.00 14.12 O ATOM 546 CB ASP A 36 -8.809 -15.770 -10.243 1.00 62.22 C ATOM 547 CG ASP A 36 -9.729 -15.720 -9.042 1.00 30.15 C ATOM 548 OD1 ASP A 36 -10.878 -16.199 -9.148 1.00 10.24 O ATOM 549 OD2 ASP A 36 -9.306 -15.222 -7.978 1.00 63.01 O ATOM 0 H ASP A 36 -7.603 -18.530 -9.083 1.00 60.55 H new ATOM 0 HA ASP A 36 -9.167 -17.858 -10.475 1.00 15.44 H new ATOM 0 HB2 ASP A 36 -7.956 -15.113 -10.072 1.00 62.22 H new ATOM 0 HB3 ASP A 36 -9.335 -15.387 -11.117 1.00 62.22 H new ATOM 554 N GLY A 37 -7.918 -18.433 -12.558 1.00 51.23 N ATOM 555 CA GLY A 37 -7.368 -18.675 -13.874 1.00 1.42 C ATOM 556 C GLY A 37 -5.916 -19.094 -13.802 1.00 75.32 C ATOM 557 O GLY A 37 -5.594 -20.281 -13.908 1.00 31.45 O ATOM 0 H GLY A 37 -8.451 -19.211 -12.170 1.00 51.23 H new ATOM 0 HA2 GLY A 37 -7.947 -19.451 -14.374 1.00 1.42 H new ATOM 0 HA3 GLY A 37 -7.457 -17.772 -14.478 1.00 1.42 H new ATOM 561 N PHE A 38 -5.040 -18.124 -13.590 1.00 42.14 N ATOM 562 CA PHE A 38 -3.617 -18.394 -13.485 1.00 44.44 C ATOM 563 C PHE A 38 -3.161 -18.280 -12.039 1.00 63.00 C ATOM 564 O PHE A 38 -2.985 -17.183 -11.511 1.00 5.42 O ATOM 565 CB PHE A 38 -2.813 -17.450 -14.382 1.00 72.41 C ATOM 566 CG PHE A 38 -3.044 -17.675 -15.850 1.00 3.03 C ATOM 567 CD1 PHE A 38 -2.314 -18.630 -16.539 1.00 4.05 C ATOM 568 CD2 PHE A 38 -3.989 -16.933 -16.539 1.00 3.12 C ATOM 569 CE1 PHE A 38 -2.523 -18.841 -17.888 1.00 15.11 C ATOM 570 CE2 PHE A 38 -4.203 -17.139 -17.889 1.00 51.15 C ATOM 571 CZ PHE A 38 -3.469 -18.095 -18.564 1.00 74.12 C ATOM 0 H PHE A 38 -5.292 -17.141 -13.487 1.00 42.14 H new ATOM 0 HA PHE A 38 -3.437 -19.414 -13.825 1.00 44.44 H new ATOM 0 HB2 PHE A 38 -3.071 -16.420 -14.136 1.00 72.41 H new ATOM 0 HB3 PHE A 38 -1.752 -17.573 -14.166 1.00 72.41 H new ATOM 0 HD1 PHE A 38 -1.573 -19.216 -16.015 1.00 4.05 H new ATOM 0 HD2 PHE A 38 -4.565 -16.185 -16.015 1.00 3.12 H new ATOM 0 HE1 PHE A 38 -1.947 -19.588 -18.414 1.00 15.11 H new ATOM 0 HE2 PHE A 38 -4.943 -16.554 -18.415 1.00 51.15 H new ATOM 0 HZ PHE A 38 -3.634 -18.259 -19.619 1.00 74.12 H new ATOM 581 N LYS A 39 -2.990 -19.430 -11.401 1.00 44.24 N ATOM 582 CA LYS A 39 -2.547 -19.488 -10.011 1.00 22.33 C ATOM 583 C LYS A 39 -1.026 -19.432 -9.944 1.00 2.53 C ATOM 584 O LYS A 39 -0.438 -19.412 -8.866 1.00 73.43 O ATOM 585 CB LYS A 39 -3.069 -20.758 -9.308 1.00 1.43 C ATOM 586 CG LYS A 39 -2.371 -22.063 -9.699 1.00 21.24 C ATOM 587 CD LYS A 39 -2.645 -22.473 -11.140 1.00 51.15 C ATOM 588 CE LYS A 39 -4.136 -22.621 -11.421 1.00 4.02 C ATOM 589 NZ LYS A 39 -4.408 -22.818 -12.873 1.00 72.11 N ATOM 0 H LYS A 39 -3.152 -20.343 -11.826 1.00 44.24 H new ATOM 0 HA LYS A 39 -2.959 -18.625 -9.488 1.00 22.33 H new ATOM 0 HB2 LYS A 39 -2.970 -20.622 -8.231 1.00 1.43 H new ATOM 0 HB3 LYS A 39 -4.133 -20.858 -9.520 1.00 1.43 H new ATOM 0 HG2 LYS A 39 -1.296 -21.951 -9.557 1.00 21.24 H new ATOM 0 HG3 LYS A 39 -2.700 -22.859 -9.031 1.00 21.24 H new ATOM 0 HD2 LYS A 39 -2.222 -21.729 -11.815 1.00 51.15 H new ATOM 0 HD3 LYS A 39 -2.142 -23.417 -11.350 1.00 51.15 H new ATOM 0 HE2 LYS A 39 -4.530 -23.468 -10.859 1.00 4.02 H new ATOM 0 HE3 LYS A 39 -4.662 -21.733 -11.070 1.00 4.02 H new ATOM 0 HZ1 LYS A 39 -4.823 -21.951 -13.269 1.00 72.11 H new ATOM 0 HZ2 LYS A 39 -3.518 -23.033 -13.367 1.00 72.11 H new ATOM 0 HZ3 LYS A 39 -5.073 -23.608 -12.998 1.00 72.11 H new ATOM 603 N SER A 40 -0.404 -19.415 -11.110 1.00 10.41 N ATOM 604 CA SER A 40 1.034 -19.306 -11.217 1.00 43.54 C ATOM 605 C SER A 40 1.413 -17.882 -11.621 1.00 30.04 C ATOM 606 O SER A 40 0.565 -17.115 -12.078 1.00 3.13 O ATOM 607 CB SER A 40 1.539 -20.323 -12.243 1.00 55.43 C ATOM 608 OG SER A 40 0.654 -20.403 -13.355 1.00 51.05 O ATOM 0 H SER A 40 -0.885 -19.477 -12.007 1.00 10.41 H new ATOM 0 HA SER A 40 1.499 -19.521 -10.255 1.00 43.54 H new ATOM 0 HB2 SER A 40 2.534 -20.038 -12.585 1.00 55.43 H new ATOM 0 HB3 SER A 40 1.631 -21.303 -11.775 1.00 55.43 H new ATOM 0 HG SER A 40 0.996 -21.057 -13.999 1.00 51.05 H new ATOM 614 N LEU A 41 2.675 -17.520 -11.442 1.00 31.00 N ATOM 615 CA LEU A 41 3.135 -16.197 -11.830 1.00 14.22 C ATOM 616 C LEU A 41 3.995 -16.282 -13.075 1.00 65.20 C ATOM 617 O LEU A 41 4.932 -17.079 -13.143 1.00 0.53 O ATOM 618 CB LEU A 41 3.922 -15.531 -10.698 1.00 32.03 C ATOM 619 CG LEU A 41 3.106 -15.167 -9.456 1.00 31.53 C ATOM 620 CD1 LEU A 41 3.973 -14.423 -8.454 1.00 41.10 C ATOM 621 CD2 LEU A 41 1.896 -14.327 -9.836 1.00 72.31 C ATOM 0 H LEU A 41 3.393 -18.119 -11.034 1.00 31.00 H new ATOM 0 HA LEU A 41 2.257 -15.587 -12.042 1.00 14.22 H new ATOM 0 HB2 LEU A 41 4.730 -16.199 -10.398 1.00 32.03 H new ATOM 0 HB3 LEU A 41 4.386 -14.624 -11.086 1.00 32.03 H new ATOM 0 HG LEU A 41 2.752 -16.089 -8.995 1.00 31.53 H new ATOM 0 HD11 LEU A 41 3.379 -14.171 -7.576 1.00 41.10 H new ATOM 0 HD12 LEU A 41 4.810 -15.055 -8.157 1.00 41.10 H new ATOM 0 HD13 LEU A 41 4.353 -13.509 -8.910 1.00 41.10 H new ATOM 0 HD21 LEU A 41 1.329 -14.079 -8.939 1.00 72.31 H new ATOM 0 HD22 LEU A 41 2.228 -13.409 -10.321 1.00 72.31 H new ATOM 0 HD23 LEU A 41 1.263 -14.890 -10.521 1.00 72.31 H new ATOM 633 N ASP A 42 3.664 -15.466 -14.057 1.00 51.54 N ATOM 634 CA ASP A 42 4.428 -15.408 -15.288 1.00 11.40 C ATOM 635 C ASP A 42 5.373 -14.221 -15.250 1.00 1.50 C ATOM 636 O ASP A 42 4.955 -13.092 -14.976 1.00 64.04 O ATOM 637 CB ASP A 42 3.492 -15.296 -16.490 1.00 31.13 C ATOM 638 CG ASP A 42 4.221 -15.439 -17.811 1.00 63.22 C ATOM 639 OD1 ASP A 42 4.838 -16.501 -18.044 1.00 31.25 O ATOM 640 OD2 ASP A 42 4.150 -14.511 -18.637 1.00 71.53 O ATOM 0 H ASP A 42 2.867 -14.831 -14.025 1.00 51.54 H new ATOM 0 HA ASP A 42 5.009 -16.325 -15.386 1.00 11.40 H new ATOM 0 HB2 ASP A 42 2.722 -16.064 -16.419 1.00 31.13 H new ATOM 0 HB3 ASP A 42 2.984 -14.332 -16.462 1.00 31.13 H new ATOM 645 N GLU A 43 6.646 -14.488 -15.494 1.00 24.41 N ATOM 646 CA GLU A 43 7.661 -13.445 -15.504 1.00 34.01 C ATOM 647 C GLU A 43 7.321 -12.361 -16.527 1.00 24.53 C ATOM 648 O GLU A 43 7.146 -12.638 -17.715 1.00 54.02 O ATOM 649 CB GLU A 43 9.044 -14.052 -15.780 1.00 61.32 C ATOM 650 CG GLU A 43 9.054 -15.092 -16.893 1.00 44.54 C ATOM 651 CD GLU A 43 10.408 -15.748 -17.080 1.00 4.44 C ATOM 652 OE1 GLU A 43 10.868 -16.450 -16.154 1.00 63.03 O ATOM 653 OE2 GLU A 43 10.997 -15.601 -18.177 1.00 43.23 O ATOM 0 H GLU A 43 7.003 -15.423 -15.689 1.00 24.41 H new ATOM 0 HA GLU A 43 7.683 -12.975 -14.521 1.00 34.01 H new ATOM 0 HB2 GLU A 43 9.736 -13.251 -16.040 1.00 61.32 H new ATOM 0 HB3 GLU A 43 9.417 -14.511 -14.865 1.00 61.32 H new ATOM 0 HG2 GLU A 43 8.312 -15.859 -16.672 1.00 44.54 H new ATOM 0 HG3 GLU A 43 8.754 -14.618 -17.828 1.00 44.54 H new ATOM 660 N GLY A 44 7.227 -11.126 -16.053 1.00 32.02 N ATOM 661 CA GLY A 44 6.845 -10.028 -16.912 1.00 15.55 C ATOM 662 C GLY A 44 5.561 -9.345 -16.469 1.00 30.11 C ATOM 663 O GLY A 44 5.264 -8.241 -16.922 1.00 60.43 O ATOM 0 H GLY A 44 7.410 -10.866 -15.084 1.00 32.02 H new ATOM 0 HA2 GLY A 44 7.651 -9.294 -16.935 1.00 15.55 H new ATOM 0 HA3 GLY A 44 6.721 -10.397 -17.930 1.00 15.55 H new ATOM 667 N GLN A 45 4.794 -9.983 -15.587 1.00 30.51 N ATOM 668 CA GLN A 45 3.569 -9.364 -15.081 1.00 32.43 C ATOM 669 C GLN A 45 3.798 -8.770 -13.692 1.00 14.45 C ATOM 670 O GLN A 45 4.635 -9.257 -12.925 1.00 30.34 O ATOM 671 CB GLN A 45 2.413 -10.373 -15.038 1.00 15.22 C ATOM 672 CG GLN A 45 2.472 -11.348 -13.869 1.00 4.13 C ATOM 673 CD GLN A 45 1.274 -12.280 -13.815 1.00 5.34 C ATOM 674 OE1 GLN A 45 1.472 -13.456 -13.237 1.00 50.02 O flip ATOM 675 NE2 GLN A 45 0.178 -11.940 -14.260 1.00 62.12 N flip ATOM 0 H GLN A 45 4.993 -10.911 -15.213 1.00 30.51 H new ATOM 0 HA GLN A 45 3.297 -8.562 -15.767 1.00 32.43 H new ATOM 0 HB2 GLN A 45 1.471 -9.826 -14.992 1.00 15.22 H new ATOM 0 HB3 GLN A 45 2.407 -10.940 -15.969 1.00 15.22 H new ATOM 0 HG2 GLN A 45 3.384 -11.941 -13.943 1.00 4.13 H new ATOM 0 HG3 GLN A 45 2.531 -10.786 -12.937 1.00 4.13 H new ATOM 0 HE21 GLN A 45 0.067 -11.026 -14.698 1.00 62.12 H new ATOM 0 HE22 GLN A 45 -0.619 -12.573 -14.191 1.00 62.12 H new ATOM 684 N ALA A 46 3.067 -7.711 -13.379 1.00 53.42 N ATOM 685 CA ALA A 46 3.152 -7.085 -12.068 1.00 2.14 C ATOM 686 C ALA A 46 2.077 -7.633 -11.136 1.00 70.05 C ATOM 687 O ALA A 46 0.968 -7.949 -11.571 1.00 63.42 O ATOM 688 CB ALA A 46 3.029 -5.573 -12.190 1.00 52.11 C ATOM 0 H ALA A 46 2.407 -7.266 -14.017 1.00 53.42 H new ATOM 0 HA ALA A 46 4.127 -7.320 -11.641 1.00 2.14 H new ATOM 0 HB1 ALA A 46 3.095 -5.122 -11.200 1.00 52.11 H new ATOM 0 HB2 ALA A 46 3.835 -5.192 -12.817 1.00 52.11 H new ATOM 0 HB3 ALA A 46 2.069 -5.321 -12.641 1.00 52.11 H new ATOM 694 N VAL A 47 2.412 -7.754 -9.857 1.00 60.42 N ATOM 695 CA VAL A 47 1.482 -8.263 -8.857 1.00 71.31 C ATOM 696 C VAL A 47 1.610 -7.488 -7.549 1.00 40.12 C ATOM 697 O VAL A 47 2.627 -6.840 -7.294 1.00 20.45 O ATOM 698 CB VAL A 47 1.704 -9.768 -8.564 1.00 14.25 C ATOM 699 CG1 VAL A 47 1.337 -10.620 -9.770 1.00 41.30 C ATOM 700 CG2 VAL A 47 3.146 -10.029 -8.143 1.00 21.23 C ATOM 0 H VAL A 47 3.329 -7.504 -9.486 1.00 60.42 H new ATOM 0 HA VAL A 47 0.483 -8.131 -9.273 1.00 71.31 H new ATOM 0 HB VAL A 47 1.048 -10.049 -7.740 1.00 14.25 H new ATOM 0 HG11 VAL A 47 1.503 -11.672 -9.536 1.00 41.30 H new ATOM 0 HG12 VAL A 47 0.287 -10.465 -10.019 1.00 41.30 H new ATOM 0 HG13 VAL A 47 1.958 -10.335 -10.619 1.00 41.30 H new ATOM 0 HG21 VAL A 47 3.280 -11.092 -7.942 1.00 21.23 H new ATOM 0 HG22 VAL A 47 3.820 -9.723 -8.944 1.00 21.23 H new ATOM 0 HG23 VAL A 47 3.371 -9.458 -7.242 1.00 21.23 H new ATOM 710 N THR A 48 0.574 -7.559 -6.732 1.00 21.33 N ATOM 711 CA THR A 48 0.577 -6.943 -5.417 1.00 63.13 C ATOM 712 C THR A 48 0.874 -8.012 -4.370 1.00 11.25 C ATOM 713 O THR A 48 0.470 -9.159 -4.533 1.00 61.40 O ATOM 714 CB THR A 48 -0.790 -6.287 -5.123 1.00 71.34 C ATOM 715 OG1 THR A 48 -1.185 -5.470 -6.234 1.00 20.33 O ATOM 716 CG2 THR A 48 -0.739 -5.433 -3.864 1.00 11.22 C ATOM 0 H THR A 48 -0.293 -8.045 -6.961 1.00 21.33 H new ATOM 0 HA THR A 48 1.343 -6.168 -5.385 1.00 63.13 H new ATOM 0 HB THR A 48 -1.517 -7.084 -4.967 1.00 71.34 H new ATOM 0 HG1 THR A 48 -2.053 -5.057 -6.044 1.00 20.33 H new ATOM 0 HG21 THR A 48 -1.718 -4.987 -3.687 1.00 11.22 H new ATOM 0 HG22 THR A 48 -0.465 -6.056 -3.013 1.00 11.22 H new ATOM 0 HG23 THR A 48 0.002 -4.644 -3.989 1.00 11.22 H new ATOM 724 N PHE A 49 1.591 -7.657 -3.315 1.00 72.31 N ATOM 725 CA PHE A 49 1.950 -8.628 -2.288 1.00 11.34 C ATOM 726 C PHE A 49 2.549 -7.925 -1.087 1.00 61.14 C ATOM 727 O PHE A 49 3.110 -6.839 -1.210 1.00 21.21 O ATOM 728 CB PHE A 49 2.949 -9.658 -2.837 1.00 11.52 C ATOM 729 CG PHE A 49 4.238 -9.054 -3.316 1.00 53.13 C ATOM 730 CD1 PHE A 49 4.345 -8.549 -4.600 1.00 14.23 C ATOM 731 CD2 PHE A 49 5.341 -8.991 -2.480 1.00 44.22 C ATOM 732 CE1 PHE A 49 5.526 -7.990 -5.041 1.00 2.31 C ATOM 733 CE2 PHE A 49 6.524 -8.433 -2.916 1.00 4.13 C ATOM 734 CZ PHE A 49 6.617 -7.934 -4.198 1.00 40.22 C ATOM 0 H PHE A 49 1.935 -6.712 -3.146 1.00 72.31 H new ATOM 0 HA PHE A 49 1.043 -9.149 -1.983 1.00 11.34 H new ATOM 0 HB2 PHE A 49 3.168 -10.389 -2.059 1.00 11.52 H new ATOM 0 HB3 PHE A 49 2.483 -10.199 -3.661 1.00 11.52 H new ATOM 0 HD1 PHE A 49 3.494 -8.593 -5.264 1.00 14.23 H new ATOM 0 HD2 PHE A 49 5.273 -9.383 -1.476 1.00 44.22 H new ATOM 0 HE1 PHE A 49 5.597 -7.597 -6.044 1.00 2.31 H new ATOM 0 HE2 PHE A 49 7.376 -8.387 -2.254 1.00 4.13 H new ATOM 0 HZ PHE A 49 7.544 -7.499 -4.542 1.00 40.22 H new ATOM 744 N ASP A 50 2.430 -8.530 0.075 1.00 3.53 N ATOM 745 CA ASP A 50 3.075 -7.979 1.259 1.00 31.12 C ATOM 746 C ASP A 50 4.405 -8.686 1.495 1.00 51.32 C ATOM 747 O ASP A 50 4.526 -9.889 1.266 1.00 41.10 O ATOM 748 CB ASP A 50 2.173 -8.102 2.486 1.00 74.44 C ATOM 749 CG ASP A 50 2.689 -7.287 3.654 1.00 61.34 C ATOM 750 OD1 ASP A 50 2.912 -6.073 3.477 1.00 74.31 O ATOM 751 OD2 ASP A 50 2.854 -7.846 4.757 1.00 3.23 O ATOM 0 H ASP A 50 1.903 -9.389 0.230 1.00 3.53 H new ATOM 0 HA ASP A 50 3.260 -6.918 1.092 1.00 31.12 H new ATOM 0 HB2 ASP A 50 1.166 -7.772 2.230 1.00 74.44 H new ATOM 0 HB3 ASP A 50 2.100 -9.149 2.779 1.00 74.44 H new ATOM 756 N VAL A 51 5.410 -7.941 1.925 1.00 41.30 N ATOM 757 CA VAL A 51 6.732 -8.513 2.125 1.00 12.32 C ATOM 758 C VAL A 51 6.867 -9.098 3.522 1.00 2.04 C ATOM 759 O VAL A 51 6.826 -8.378 4.520 1.00 22.21 O ATOM 760 CB VAL A 51 7.855 -7.481 1.883 1.00 1.41 C ATOM 761 CG1 VAL A 51 9.212 -8.051 2.270 1.00 64.35 C ATOM 762 CG2 VAL A 51 7.869 -7.045 0.428 1.00 2.35 C ATOM 0 H VAL A 51 5.338 -6.947 2.141 1.00 41.30 H new ATOM 0 HA VAL A 51 6.842 -9.310 1.390 1.00 12.32 H new ATOM 0 HB VAL A 51 7.656 -6.613 2.511 1.00 1.41 H new ATOM 0 HG11 VAL A 51 9.985 -7.304 2.090 1.00 64.35 H new ATOM 0 HG12 VAL A 51 9.206 -8.319 3.326 1.00 64.35 H new ATOM 0 HG13 VAL A 51 9.418 -8.938 1.671 1.00 64.35 H new ATOM 0 HG21 VAL A 51 8.666 -6.318 0.274 1.00 2.35 H new ATOM 0 HG22 VAL A 51 8.040 -7.912 -0.210 1.00 2.35 H new ATOM 0 HG23 VAL A 51 6.910 -6.592 0.175 1.00 2.35 H new ATOM 772 N GLU A 52 7.016 -10.408 3.577 1.00 61.10 N ATOM 773 CA GLU A 52 7.222 -11.105 4.829 1.00 61.01 C ATOM 774 C GLU A 52 8.709 -11.328 5.052 1.00 21.30 C ATOM 775 O GLU A 52 9.362 -12.031 4.275 1.00 34.45 O ATOM 776 CB GLU A 52 6.488 -12.450 4.819 1.00 51.35 C ATOM 777 CG GLU A 52 6.687 -13.272 6.085 1.00 14.42 C ATOM 778 CD GLU A 52 6.023 -12.654 7.298 1.00 72.32 C ATOM 779 OE1 GLU A 52 6.602 -11.727 7.897 1.00 53.34 O ATOM 780 OE2 GLU A 52 4.921 -13.104 7.669 1.00 71.40 O ATOM 0 H GLU A 52 6.998 -11.015 2.758 1.00 61.10 H new ATOM 0 HA GLU A 52 6.822 -10.497 5.641 1.00 61.01 H new ATOM 0 HB2 GLU A 52 5.422 -12.270 4.679 1.00 51.35 H new ATOM 0 HB3 GLU A 52 6.828 -13.032 3.963 1.00 51.35 H new ATOM 0 HG2 GLU A 52 6.287 -14.274 5.929 1.00 14.42 H new ATOM 0 HG3 GLU A 52 7.754 -13.382 6.277 1.00 14.42 H new ATOM 787 N GLU A 53 9.246 -10.712 6.091 1.00 33.42 N ATOM 788 CA GLU A 53 10.634 -10.929 6.453 1.00 32.42 C ATOM 789 C GLU A 53 10.800 -12.345 6.989 1.00 42.52 C ATOM 790 O GLU A 53 10.320 -12.673 8.078 1.00 24.31 O ATOM 791 CB GLU A 53 11.092 -9.898 7.489 1.00 72.10 C ATOM 792 CG GLU A 53 11.079 -8.472 6.962 1.00 72.51 C ATOM 793 CD GLU A 53 11.462 -7.453 8.015 1.00 41.30 C ATOM 794 OE1 GLU A 53 12.675 -7.218 8.215 1.00 61.43 O ATOM 795 OE2 GLU A 53 10.552 -6.857 8.628 1.00 3.52 O ATOM 0 H GLU A 53 8.744 -10.061 6.695 1.00 33.42 H new ATOM 0 HA GLU A 53 11.258 -10.807 5.568 1.00 32.42 H new ATOM 0 HB2 GLU A 53 10.446 -9.961 8.365 1.00 72.10 H new ATOM 0 HB3 GLU A 53 12.101 -10.147 7.819 1.00 72.10 H new ATOM 0 HG2 GLU A 53 11.767 -8.394 6.121 1.00 72.51 H new ATOM 0 HG3 GLU A 53 10.084 -8.239 6.582 1.00 72.51 H new ATOM 802 N GLY A 54 11.456 -13.186 6.203 1.00 72.22 N ATOM 803 CA GLY A 54 11.626 -14.572 6.575 1.00 5.11 C ATOM 804 C GLY A 54 12.885 -14.796 7.380 1.00 4.24 C ATOM 805 O GLY A 54 13.316 -13.918 8.128 1.00 72.33 O ATOM 0 H GLY A 54 11.875 -12.929 5.309 1.00 72.22 H new ATOM 0 HA2 GLY A 54 10.763 -14.899 7.155 1.00 5.11 H new ATOM 0 HA3 GLY A 54 11.658 -15.187 5.675 1.00 5.11 H new ATOM 809 N GLN A 55 13.476 -15.967 7.223 1.00 51.34 N ATOM 810 CA GLN A 55 14.678 -16.320 7.963 1.00 55.35 C ATOM 811 C GLN A 55 15.911 -15.669 7.349 1.00 2.15 C ATOM 812 O GLN A 55 16.902 -15.428 8.033 1.00 74.44 O ATOM 813 CB GLN A 55 14.838 -17.838 7.996 1.00 52.05 C ATOM 814 CG GLN A 55 13.708 -18.542 8.729 1.00 31.12 C ATOM 815 CD GLN A 55 13.787 -20.051 8.615 1.00 10.40 C ATOM 816 OE1 GLN A 55 14.257 -20.587 7.609 1.00 44.24 O ATOM 817 NE2 GLN A 55 13.337 -20.746 9.646 1.00 0.42 N ATOM 0 H GLN A 55 13.143 -16.693 6.588 1.00 51.34 H new ATOM 0 HA GLN A 55 14.577 -15.948 8.983 1.00 55.35 H new ATOM 0 HB2 GLN A 55 14.890 -18.214 6.974 1.00 52.05 H new ATOM 0 HB3 GLN A 55 15.785 -18.087 8.476 1.00 52.05 H new ATOM 0 HG2 GLN A 55 13.732 -18.260 9.782 1.00 31.12 H new ATOM 0 HG3 GLN A 55 12.753 -18.201 8.329 1.00 31.12 H new ATOM 0 HE21 GLN A 55 12.956 -20.263 10.459 1.00 0.42 H new ATOM 0 HE22 GLN A 55 13.371 -21.765 9.628 1.00 0.42 H new ATOM 826 N ARG A 56 15.840 -15.377 6.058 1.00 74.11 N ATOM 827 CA ARG A 56 16.959 -14.764 5.353 1.00 12.01 C ATOM 828 C ARG A 56 16.478 -13.777 4.299 1.00 31.13 C ATOM 829 O ARG A 56 16.738 -12.578 4.393 1.00 53.43 O ATOM 830 CB ARG A 56 17.841 -15.834 4.700 1.00 72.44 C ATOM 831 CG ARG A 56 18.819 -16.498 5.659 1.00 72.55 C ATOM 832 CD ARG A 56 19.782 -15.477 6.241 1.00 34.30 C ATOM 833 NE ARG A 56 20.832 -16.092 7.048 1.00 14.30 N ATOM 834 CZ ARG A 56 22.081 -15.635 7.099 1.00 64.55 C ATOM 835 NH1 ARG A 56 22.421 -14.547 6.412 1.00 1.43 N ATOM 836 NH2 ARG A 56 22.991 -16.257 7.843 1.00 21.34 N ATOM 0 H ARG A 56 15.021 -15.554 5.477 1.00 74.11 H new ATOM 0 HA ARG A 56 17.549 -14.218 6.090 1.00 12.01 H new ATOM 0 HB2 ARG A 56 17.201 -16.600 4.261 1.00 72.44 H new ATOM 0 HB3 ARG A 56 18.401 -15.380 3.883 1.00 72.44 H new ATOM 0 HG2 ARG A 56 18.270 -16.987 6.464 1.00 72.55 H new ATOM 0 HG3 ARG A 56 19.377 -17.274 5.136 1.00 72.55 H new ATOM 0 HD2 ARG A 56 20.238 -14.909 5.430 1.00 34.30 H new ATOM 0 HD3 ARG A 56 19.226 -14.767 6.854 1.00 34.30 H new ATOM 0 HE ARG A 56 20.596 -16.915 7.602 1.00 14.30 H new ATOM 0 HH11 ARG A 56 21.724 -14.063 5.846 1.00 1.43 H new ATOM 0 HH12 ARG A 56 23.378 -14.197 6.452 1.00 1.43 H new ATOM 0 HH21 ARG A 56 22.733 -17.087 8.377 1.00 21.34 H new ATOM 0 HH22 ARG A 56 23.947 -15.904 7.880 1.00 21.34 H new ATOM 850 N GLY A 57 15.788 -14.282 3.291 1.00 11.33 N ATOM 851 CA GLY A 57 15.329 -13.429 2.214 1.00 42.22 C ATOM 852 C GLY A 57 13.918 -12.924 2.434 1.00 55.33 C ATOM 853 O GLY A 57 13.143 -13.543 3.170 1.00 23.14 O ATOM 0 H GLY A 57 15.537 -15.266 3.198 1.00 11.33 H new ATOM 0 HA2 GLY A 57 16.004 -12.579 2.115 1.00 42.22 H new ATOM 0 HA3 GLY A 57 15.372 -13.981 1.275 1.00 42.22 H new ATOM 857 N PRO A 58 13.560 -11.788 1.820 1.00 75.03 N ATOM 858 CA PRO A 58 12.207 -11.248 1.875 1.00 4.14 C ATOM 859 C PRO A 58 11.274 -12.023 0.954 1.00 13.11 C ATOM 860 O PRO A 58 11.464 -12.040 -0.265 1.00 21.10 O ATOM 861 CB PRO A 58 12.363 -9.798 1.383 1.00 12.54 C ATOM 862 CG PRO A 58 13.834 -9.576 1.212 1.00 41.32 C ATOM 863 CD PRO A 58 14.444 -10.933 1.022 1.00 71.10 C ATOM 0 HA PRO A 58 11.774 -11.313 2.873 1.00 4.14 H new ATOM 0 HB2 PRO A 58 11.834 -9.646 0.442 1.00 12.54 H new ATOM 0 HB3 PRO A 58 11.943 -9.095 2.102 1.00 12.54 H new ATOM 0 HG2 PRO A 58 14.034 -8.936 0.353 1.00 41.32 H new ATOM 0 HG3 PRO A 58 14.256 -9.078 2.085 1.00 41.32 H new ATOM 0 HD2 PRO A 58 14.458 -11.229 -0.027 1.00 71.10 H new ATOM 0 HD3 PRO A 58 15.474 -10.969 1.377 1.00 71.10 H new ATOM 871 N GLN A 59 10.277 -12.671 1.529 1.00 42.02 N ATOM 872 CA GLN A 59 9.373 -13.494 0.749 1.00 45.51 C ATOM 873 C GLN A 59 8.014 -12.827 0.603 1.00 24.44 C ATOM 874 O GLN A 59 7.598 -12.046 1.457 1.00 71.34 O ATOM 875 CB GLN A 59 9.228 -14.880 1.379 1.00 1.43 C ATOM 876 CG GLN A 59 8.689 -14.869 2.799 1.00 35.00 C ATOM 877 CD GLN A 59 8.651 -16.253 3.407 1.00 32.44 C ATOM 878 OE1 GLN A 59 9.470 -17.110 3.078 1.00 11.11 O ATOM 879 NE2 GLN A 59 7.695 -16.485 4.293 1.00 73.31 N ATOM 0 H GLN A 59 10.074 -12.643 2.528 1.00 42.02 H new ATOM 0 HA GLN A 59 9.799 -13.611 -0.248 1.00 45.51 H new ATOM 0 HB2 GLN A 59 8.566 -15.482 0.756 1.00 1.43 H new ATOM 0 HB3 GLN A 59 10.201 -15.371 1.376 1.00 1.43 H new ATOM 0 HG2 GLN A 59 9.310 -14.220 3.416 1.00 35.00 H new ATOM 0 HG3 GLN A 59 7.685 -14.445 2.801 1.00 35.00 H new ATOM 0 HE21 GLN A 59 7.036 -15.746 4.538 1.00 73.31 H new ATOM 0 HE22 GLN A 59 7.617 -17.403 4.731 1.00 73.31 H new ATOM 888 N ALA A 60 7.339 -13.126 -0.491 1.00 2.40 N ATOM 889 CA ALA A 60 6.032 -12.554 -0.756 1.00 65.40 C ATOM 890 C ALA A 60 4.942 -13.300 0.003 1.00 42.25 C ATOM 891 O ALA A 60 4.736 -14.500 -0.194 1.00 14.44 O ATOM 892 CB ALA A 60 5.750 -12.563 -2.247 1.00 71.12 C ATOM 0 H ALA A 60 7.675 -13.764 -1.213 1.00 2.40 H new ATOM 0 HA ALA A 60 6.033 -11.522 -0.406 1.00 65.40 H new ATOM 0 HB1 ALA A 60 4.767 -12.132 -2.434 1.00 71.12 H new ATOM 0 HB2 ALA A 60 6.508 -11.975 -2.764 1.00 71.12 H new ATOM 0 HB3 ALA A 60 5.772 -13.589 -2.615 1.00 71.12 H new ATOM 898 N ALA A 61 4.261 -12.579 0.874 1.00 70.34 N ATOM 899 CA ALA A 61 3.142 -13.122 1.615 1.00 5.21 C ATOM 900 C ALA A 61 1.889 -12.339 1.271 1.00 10.41 C ATOM 901 O ALA A 61 1.940 -11.118 1.151 1.00 33.10 O ATOM 902 CB ALA A 61 3.411 -13.073 3.109 1.00 74.12 C ATOM 0 H ALA A 61 4.469 -11.603 1.086 1.00 70.34 H new ATOM 0 HA ALA A 61 3.002 -14.167 1.338 1.00 5.21 H new ATOM 0 HB1 ALA A 61 2.557 -13.486 3.646 1.00 74.12 H new ATOM 0 HB2 ALA A 61 4.301 -13.659 3.338 1.00 74.12 H new ATOM 0 HB3 ALA A 61 3.568 -12.039 3.417 1.00 74.12 H new ATOM 908 N ASN A 62 0.774 -13.041 1.121 1.00 33.23 N ATOM 909 CA ASN A 62 -0.471 -12.436 0.647 1.00 24.53 C ATOM 910 C ASN A 62 -0.246 -11.773 -0.704 1.00 2.04 C ATOM 911 O ASN A 62 0.069 -10.575 -0.784 1.00 75.12 O ATOM 912 CB ASN A 62 -1.020 -11.406 1.643 1.00 62.41 C ATOM 913 CG ASN A 62 -1.262 -11.993 3.014 1.00 23.42 C ATOM 914 OD1 ASN A 62 -2.352 -12.479 3.318 1.00 12.45 O ATOM 915 ND2 ASN A 62 -0.246 -11.941 3.853 1.00 1.52 N ATOM 0 H ASN A 62 0.703 -14.039 1.322 1.00 33.23 H new ATOM 0 HA ASN A 62 -1.208 -13.233 0.549 1.00 24.53 H new ATOM 0 HB2 ASN A 62 -0.318 -10.577 1.726 1.00 62.41 H new ATOM 0 HB3 ASN A 62 -1.954 -10.996 1.258 1.00 62.41 H new ATOM 0 HD21 ASN A 62 -0.345 -12.313 4.798 1.00 1.52 H new ATOM 0 HD22 ASN A 62 0.639 -11.529 3.557 1.00 1.52 H new ATOM 922 N VAL A 63 -0.358 -12.567 -1.758 1.00 43.21 N ATOM 923 CA VAL A 63 -0.206 -12.060 -3.107 1.00 62.22 C ATOM 924 C VAL A 63 -1.575 -11.810 -3.736 1.00 64.45 C ATOM 925 O VAL A 63 -2.436 -12.690 -3.752 1.00 14.13 O ATOM 926 CB VAL A 63 0.606 -13.034 -3.995 1.00 74.12 C ATOM 927 CG1 VAL A 63 0.767 -12.483 -5.407 1.00 50.43 C ATOM 928 CG2 VAL A 63 1.965 -13.320 -3.369 1.00 72.44 C ATOM 0 H VAL A 63 -0.554 -13.566 -1.702 1.00 43.21 H new ATOM 0 HA VAL A 63 0.343 -11.121 -3.044 1.00 62.22 H new ATOM 0 HB VAL A 63 0.054 -13.971 -4.063 1.00 74.12 H new ATOM 0 HG11 VAL A 63 1.341 -13.187 -6.009 1.00 50.43 H new ATOM 0 HG12 VAL A 63 -0.216 -12.339 -5.856 1.00 50.43 H new ATOM 0 HG13 VAL A 63 1.291 -11.528 -5.367 1.00 50.43 H new ATOM 0 HG21 VAL A 63 2.522 -14.006 -4.007 1.00 72.44 H new ATOM 0 HG22 VAL A 63 2.521 -12.388 -3.266 1.00 72.44 H new ATOM 0 HG23 VAL A 63 1.825 -13.770 -2.386 1.00 72.44 H new ATOM 938 N GLN A 64 -1.770 -10.601 -4.234 1.00 73.21 N ATOM 939 CA GLN A 64 -3.011 -10.212 -4.876 1.00 55.51 C ATOM 940 C GLN A 64 -2.721 -9.776 -6.308 1.00 32.40 C ATOM 941 O GLN A 64 -1.687 -9.167 -6.577 1.00 61.12 O ATOM 942 CB GLN A 64 -3.663 -9.073 -4.088 1.00 33.01 C ATOM 943 CG GLN A 64 -5.017 -8.642 -4.620 1.00 23.35 C ATOM 944 CD GLN A 64 -5.600 -7.489 -3.830 1.00 63.33 C ATOM 945 OE1 GLN A 64 -5.364 -6.323 -4.147 1.00 61.14 O ATOM 946 NE2 GLN A 64 -6.365 -7.803 -2.798 1.00 74.11 N ATOM 0 H GLN A 64 -1.069 -9.860 -4.204 1.00 73.21 H new ATOM 0 HA GLN A 64 -3.699 -11.057 -4.896 1.00 55.51 H new ATOM 0 HB2 GLN A 64 -3.776 -9.383 -3.049 1.00 33.01 H new ATOM 0 HB3 GLN A 64 -2.993 -8.213 -4.093 1.00 33.01 H new ATOM 0 HG2 GLN A 64 -4.919 -8.351 -5.666 1.00 23.35 H new ATOM 0 HG3 GLN A 64 -5.704 -9.487 -4.587 1.00 23.35 H new ATOM 0 HE21 GLN A 64 -6.536 -8.782 -2.569 1.00 74.11 H new ATOM 0 HE22 GLN A 64 -6.784 -7.066 -2.231 1.00 74.11 H new ATOM 955 N LYS A 65 -3.619 -10.102 -7.222 1.00 25.15 N ATOM 956 CA LYS A 65 -3.436 -9.766 -8.627 1.00 64.43 C ATOM 957 C LYS A 65 -3.488 -8.253 -8.819 1.00 1.31 C ATOM 958 O LYS A 65 -4.371 -7.584 -8.284 1.00 13.13 O ATOM 959 CB LYS A 65 -4.514 -10.449 -9.470 1.00 24.35 C ATOM 960 CG LYS A 65 -4.231 -10.435 -10.963 1.00 31.52 C ATOM 961 CD LYS A 65 -2.928 -11.149 -11.290 1.00 32.14 C ATOM 962 CE LYS A 65 -3.080 -12.044 -12.504 1.00 4.20 C ATOM 963 NZ LYS A 65 -4.042 -13.148 -12.250 1.00 34.01 N ATOM 0 H LYS A 65 -4.485 -10.600 -7.017 1.00 25.15 H new ATOM 0 HA LYS A 65 -2.458 -10.121 -8.953 1.00 64.43 H new ATOM 0 HB2 LYS A 65 -4.618 -11.483 -9.140 1.00 24.35 H new ATOM 0 HB3 LYS A 65 -5.470 -9.958 -9.287 1.00 24.35 H new ATOM 0 HG2 LYS A 65 -5.053 -10.914 -11.495 1.00 31.52 H new ATOM 0 HG3 LYS A 65 -4.181 -9.405 -11.315 1.00 31.52 H new ATOM 0 HD2 LYS A 65 -2.144 -10.414 -11.473 1.00 32.14 H new ATOM 0 HD3 LYS A 65 -2.612 -11.745 -10.434 1.00 32.14 H new ATOM 0 HE2 LYS A 65 -3.420 -11.452 -13.354 1.00 4.20 H new ATOM 0 HE3 LYS A 65 -2.110 -12.461 -12.774 1.00 4.20 H new ATOM 0 HZ1 LYS A 65 -3.914 -13.891 -12.966 1.00 34.01 H new ATOM 0 HZ2 LYS A 65 -3.872 -13.545 -11.304 1.00 34.01 H new ATOM 0 HZ3 LYS A 65 -5.014 -12.781 -12.302 1.00 34.01 H new ATOM 977 N ALA A 66 -2.527 -7.718 -9.560 1.00 25.42 N ATOM 978 CA ALA A 66 -2.463 -6.287 -9.807 1.00 22.01 C ATOM 979 C ALA A 66 -3.254 -5.932 -11.057 1.00 25.33 C ATOM 980 O ALA A 66 -2.728 -6.112 -12.171 1.00 22.43 O ATOM 981 CB ALA A 66 -1.017 -5.829 -9.933 1.00 12.51 C ATOM 982 OXT ALA A 66 -4.413 -5.488 -10.920 1.00 0.00 O ATOM 0 H ALA A 66 -1.781 -8.256 -10.000 1.00 25.42 H new ATOM 0 HA ALA A 66 -2.909 -5.767 -8.959 1.00 22.01 H new ATOM 0 HB1 ALA A 66 -0.990 -4.755 -10.118 1.00 12.51 H new ATOM 0 HB2 ALA A 66 -0.483 -6.052 -9.009 1.00 12.51 H new ATOM 0 HB3 ALA A 66 -0.541 -6.352 -10.762 1.00 12.51 H new TER 988 ALA A 66