USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 469 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 26 GLN :FLIP amide:sc= -1.4 F(o=-6.9!,f=-6.1) USER MOD Set 1.2: A 55 GLN :FLIP amide:sc= -4.66! C(o=-6.9!,f=-6.1!) USER MOD Set 2.1: A 21 ASN :FLIP amide:sc= -1.7 F(o=-6.6!,f=-2.7) USER MOD Set 2.2: A 52 ASN : amide:sc= -0.997 K(o=-2.7,f=-9.9!) USER MOD Set 3.1: A 1 VAL N :NH3+ -117:sc= -0.871 (180deg=-0.922) USER MOD Set 3.2: A 6 ASN : amide:sc= 0.396 K(o=-0.48,f=-1.2) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 4 LYS NZ :NH3+ -121:sc= -0.261 (180deg=-1.44) USER MOD Single : A 7 LYS NZ :NH3+ 158:sc= -0.168 (180deg=-0.918) USER MOD Single : A 17 MET CE :methyl 168:sc= -10.1! (180deg=-10.7!) USER MOD Single : A 23 ASN : amide:sc= -0.759 K(o=-0.76,f=-11!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.564 X(o=-0.56,f=-0.51) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.257 K(o=-0.26,f=-0.86) USER MOD Single : A 41 SER OG : rot -81:sc= 0.252 USER MOD Single : A 43 ASN : amide:sc= -0.0642 K(o=-0.064,f=-1.1) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -167:sc= -0.0305 (180deg=-0.421) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -1.472 -10.468 14.627 1.00 0.00 N ATOM 2 CA VAL A 1 -0.166 -11.169 14.814 1.00 0.00 C ATOM 3 C VAL A 1 -0.293 -12.612 14.329 1.00 0.00 C ATOM 4 O VAL A 1 0.612 -13.136 13.675 1.00 0.00 O ATOM 5 CB VAL A 1 0.243 -11.135 16.301 1.00 0.00 C ATOM 6 CG1 VAL A 1 0.582 -9.696 16.712 1.00 0.00 C ATOM 7 CG2 VAL A 1 -0.900 -11.663 17.187 1.00 0.00 C ATOM 0 H1 VAL A 1 -1.353 -9.686 13.952 1.00 0.00 H new ATOM 0 H2 VAL A 1 -2.176 -11.139 14.258 1.00 0.00 H new ATOM 0 H3 VAL A 1 -1.798 -10.091 15.540 1.00 0.00 H new ATOM 0 HA VAL A 1 0.605 -10.664 14.233 1.00 0.00 H new ATOM 0 HB VAL A 1 1.117 -11.772 16.435 1.00 0.00 H new ATOM 0 HG11 VAL A 1 0.870 -9.676 17.763 1.00 0.00 H new ATOM 0 HG12 VAL A 1 1.407 -9.328 16.102 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -0.291 -9.060 16.563 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -0.594 -11.632 18.233 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -1.784 -11.041 17.049 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -1.132 -12.691 16.907 1.00 0.00 H new ATOM 19 N ASP A 2 -1.425 -13.242 14.652 1.00 0.00 N ATOM 20 CA ASP A 2 -1.685 -14.624 14.249 1.00 0.00 C ATOM 21 C ASP A 2 -1.692 -14.745 12.724 1.00 0.00 C ATOM 22 O ASP A 2 -1.251 -15.751 12.167 1.00 0.00 O ATOM 23 CB ASP A 2 -3.039 -15.081 14.813 1.00 0.00 C ATOM 24 CG ASP A 2 -4.188 -14.289 14.174 1.00 0.00 C ATOM 25 OD1 ASP A 2 -4.180 -13.071 14.276 1.00 0.00 O ATOM 26 OD2 ASP A 2 -5.055 -14.913 13.588 1.00 0.00 O ATOM 0 H ASP A 2 -2.177 -12.815 15.193 1.00 0.00 H new ATOM 0 HA ASP A 2 -0.893 -15.259 14.645 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.176 -16.146 14.625 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.053 -14.944 15.894 1.00 0.00 H new ATOM 31 N ASN A 3 -2.194 -13.699 12.068 1.00 0.00 N ATOM 32 CA ASN A 3 -2.266 -13.662 10.610 1.00 0.00 C ATOM 33 C ASN A 3 -1.018 -12.993 10.039 1.00 0.00 C ATOM 34 O ASN A 3 -0.371 -12.187 10.715 1.00 0.00 O ATOM 35 CB ASN A 3 -3.516 -12.888 10.176 1.00 0.00 C ATOM 36 CG ASN A 3 -4.766 -13.527 10.776 1.00 0.00 C ATOM 37 OD1 ASN A 3 -4.970 -14.735 10.649 1.00 0.00 O ATOM 38 ND2 ASN A 3 -5.615 -12.788 11.434 1.00 0.00 N ATOM 0 H ASN A 3 -2.558 -12.864 12.527 1.00 0.00 H new ATOM 0 HA ASN A 3 -2.323 -14.682 10.231 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -3.439 -11.849 10.498 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -3.589 -12.880 9.088 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.448 -13.210 11.844 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -5.446 -11.788 11.539 1.00 0.00 H new ATOM 45 N LYS A 4 -0.686 -13.332 8.791 1.00 0.00 N ATOM 46 CA LYS A 4 0.492 -12.762 8.130 1.00 0.00 C ATOM 47 C LYS A 4 0.212 -11.355 7.617 1.00 0.00 C ATOM 48 O LYS A 4 1.044 -10.761 6.930 1.00 0.00 O ATOM 49 CB LYS A 4 0.931 -13.646 6.955 1.00 0.00 C ATOM 50 CG LYS A 4 1.266 -15.061 7.448 1.00 0.00 C ATOM 51 CD LYS A 4 2.000 -15.840 6.343 1.00 0.00 C ATOM 52 CE LYS A 4 1.097 -16.003 5.109 1.00 0.00 C ATOM 53 NZ LYS A 4 1.335 -14.875 4.161 1.00 0.00 N ATOM 0 H LYS A 4 -1.212 -13.994 8.220 1.00 0.00 H new ATOM 0 HA LYS A 4 1.290 -12.715 8.871 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.137 -13.692 6.209 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.802 -13.208 6.467 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.888 -15.007 8.341 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.352 -15.584 7.728 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.914 -15.315 6.065 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.296 -16.820 6.716 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.304 -16.954 4.618 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.050 -16.022 5.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.446 -14.359 4.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.045 -14.229 4.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.680 -15.250 3.255 1.00 0.00 H new ATOM 67 N PHE A 5 -0.968 -10.846 7.940 1.00 0.00 N ATOM 68 CA PHE A 5 -1.386 -9.523 7.494 1.00 0.00 C ATOM 69 C PHE A 5 -0.387 -8.438 7.852 1.00 0.00 C ATOM 70 O PHE A 5 0.046 -7.685 6.989 1.00 0.00 O ATOM 71 CB PHE A 5 -2.678 -9.138 8.202 1.00 0.00 C ATOM 72 CG PHE A 5 -3.891 -9.719 7.525 1.00 0.00 C ATOM 73 CD1 PHE A 5 -3.933 -11.077 7.179 1.00 0.00 C ATOM 74 CD2 PHE A 5 -4.988 -8.888 7.259 1.00 0.00 C ATOM 75 CE1 PHE A 5 -5.080 -11.597 6.562 1.00 0.00 C ATOM 76 CE2 PHE A 5 -6.127 -9.407 6.646 1.00 0.00 C ATOM 77 CZ PHE A 5 -6.176 -10.757 6.297 1.00 0.00 C ATOM 0 H PHE A 5 -1.658 -11.332 8.513 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.490 -9.587 6.411 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.641 -9.482 9.236 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.765 -8.052 8.231 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.089 -11.718 7.386 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.951 -7.843 7.530 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.121 -12.642 6.291 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.971 -8.765 6.441 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.059 -11.158 5.822 1.00 0.00 H new ATOM 87 N ASN A 6 -0.076 -8.333 9.142 1.00 0.00 N ATOM 88 CA ASN A 6 0.815 -7.283 9.621 1.00 0.00 C ATOM 89 C ASN A 6 2.150 -7.297 8.902 1.00 0.00 C ATOM 90 O ASN A 6 2.602 -6.263 8.437 1.00 0.00 O ATOM 91 CB ASN A 6 1.064 -7.463 11.113 1.00 0.00 C ATOM 92 CG ASN A 6 -0.257 -7.482 11.880 1.00 0.00 C ATOM 93 OD1 ASN A 6 -0.542 -8.435 12.605 1.00 0.00 O ATOM 94 ND2 ASN A 6 -1.085 -6.481 11.761 1.00 0.00 N ATOM 0 H ASN A 6 -0.426 -8.958 9.868 1.00 0.00 H new ATOM 0 HA ASN A 6 0.328 -6.329 9.422 1.00 0.00 H new ATOM 0 HB2 ASN A 6 1.605 -8.393 11.287 1.00 0.00 H new ATOM 0 HB3 ASN A 6 1.694 -6.654 11.482 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -1.969 -6.488 12.269 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.848 -5.692 11.160 1.00 0.00 H new ATOM 101 N LYS A 7 2.760 -8.472 8.794 1.00 0.00 N ATOM 102 CA LYS A 7 4.045 -8.592 8.114 1.00 0.00 C ATOM 103 C LYS A 7 3.917 -8.182 6.655 1.00 0.00 C ATOM 104 O LYS A 7 4.777 -7.485 6.125 1.00 0.00 O ATOM 105 CB LYS A 7 4.558 -10.033 8.241 1.00 0.00 C ATOM 106 CG LYS A 7 5.726 -10.313 7.267 1.00 0.00 C ATOM 107 CD LYS A 7 6.903 -9.348 7.510 1.00 0.00 C ATOM 108 CE LYS A 7 7.578 -9.639 8.853 1.00 0.00 C ATOM 109 NZ LYS A 7 7.974 -11.075 8.923 1.00 0.00 N ATOM 0 H LYS A 7 2.390 -9.347 9.165 1.00 0.00 H new ATOM 0 HA LYS A 7 4.765 -7.922 8.583 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.887 -10.213 9.265 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.743 -10.728 8.041 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.065 -11.342 7.389 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.377 -10.213 6.239 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.630 -9.445 6.704 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.544 -8.319 7.494 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.456 -9.005 8.973 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.898 -9.400 9.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.731 -11.192 9.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.152 -11.649 9.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.315 -11.387 7.991 1.00 0.00 H new ATOM 123 N GLU A 8 2.828 -8.596 6.025 1.00 0.00 N ATOM 124 CA GLU A 8 2.589 -8.256 4.633 1.00 0.00 C ATOM 125 C GLU A 8 2.319 -6.762 4.525 1.00 0.00 C ATOM 126 O GLU A 8 2.716 -6.105 3.564 1.00 0.00 O ATOM 127 CB GLU A 8 1.371 -9.049 4.142 1.00 0.00 C ATOM 128 CG GLU A 8 1.638 -9.648 2.760 1.00 0.00 C ATOM 129 CD GLU A 8 2.446 -10.942 2.897 1.00 0.00 C ATOM 130 OE1 GLU A 8 1.893 -11.918 3.384 1.00 0.00 O ATOM 131 OE2 GLU A 8 3.604 -10.938 2.514 1.00 0.00 O ATOM 0 H GLU A 8 2.099 -9.166 6.455 1.00 0.00 H new ATOM 0 HA GLU A 8 3.457 -8.504 4.023 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.139 -9.845 4.850 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.499 -8.396 4.099 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.694 -9.851 2.254 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.183 -8.933 2.144 1.00 0.00 H new ATOM 138 N ARG A 9 1.630 -6.262 5.544 1.00 0.00 N ATOM 139 CA ARG A 9 1.255 -4.869 5.644 1.00 0.00 C ATOM 140 C ARG A 9 2.427 -3.968 5.995 1.00 0.00 C ATOM 141 O ARG A 9 2.455 -2.842 5.549 1.00 0.00 O ATOM 142 CB ARG A 9 0.126 -4.705 6.666 1.00 0.00 C ATOM 143 CG ARG A 9 -1.189 -5.173 6.028 1.00 0.00 C ATOM 144 CD ARG A 9 -2.265 -5.372 7.096 1.00 0.00 C ATOM 145 NE ARG A 9 -2.537 -4.110 7.783 1.00 0.00 N ATOM 146 CZ ARG A 9 -3.610 -3.380 7.500 1.00 0.00 C ATOM 147 NH1 ARG A 9 -3.654 -2.686 6.399 1.00 0.00 N ATOM 148 NH2 ARG A 9 -4.615 -3.355 8.327 1.00 0.00 N ATOM 0 H ARG A 9 1.315 -6.827 6.333 1.00 0.00 H new ATOM 0 HA ARG A 9 0.906 -4.556 4.660 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.340 -5.288 7.562 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.046 -3.663 6.976 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.526 -4.438 5.297 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.026 -6.107 5.490 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.179 -5.748 6.636 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.938 -6.123 7.816 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.887 -3.782 8.497 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.864 -2.703 5.754 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.478 -2.126 6.182 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.578 -3.896 9.191 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.440 -2.795 8.111 1.00 0.00 H new ATOM 162 N VAL A 10 3.383 -4.450 6.798 1.00 0.00 N ATOM 163 CA VAL A 10 4.533 -3.613 7.177 1.00 0.00 C ATOM 164 C VAL A 10 5.333 -3.320 5.940 1.00 0.00 C ATOM 165 O VAL A 10 5.711 -2.186 5.641 1.00 0.00 O ATOM 166 CB VAL A 10 5.506 -4.309 8.144 1.00 0.00 C ATOM 167 CG1 VAL A 10 6.569 -3.287 8.599 1.00 0.00 C ATOM 168 CG2 VAL A 10 4.782 -4.890 9.359 1.00 0.00 C ATOM 0 H VAL A 10 3.388 -5.391 7.191 1.00 0.00 H new ATOM 0 HA VAL A 10 4.122 -2.728 7.662 1.00 0.00 H new ATOM 0 HB VAL A 10 5.979 -5.141 7.622 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.266 -3.768 9.286 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.113 -2.917 7.730 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.080 -2.453 9.103 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.505 -5.373 10.017 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.278 -4.089 9.900 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.047 -5.623 9.028 1.00 0.00 H new ATOM 178 N ILE A 11 5.591 -4.396 5.243 1.00 0.00 N ATOM 179 CA ILE A 11 6.347 -4.356 4.033 1.00 0.00 C ATOM 180 C ILE A 11 5.629 -3.472 3.032 1.00 0.00 C ATOM 181 O ILE A 11 6.226 -2.599 2.410 1.00 0.00 O ATOM 182 CB ILE A 11 6.453 -5.786 3.506 1.00 0.00 C ATOM 183 CG1 ILE A 11 7.193 -6.654 4.543 1.00 0.00 C ATOM 184 CG2 ILE A 11 7.197 -5.802 2.172 1.00 0.00 C ATOM 185 CD1 ILE A 11 7.043 -8.135 4.178 1.00 0.00 C ATOM 0 H ILE A 11 5.276 -5.330 5.507 1.00 0.00 H new ATOM 0 HA ILE A 11 7.344 -3.949 4.201 1.00 0.00 H new ATOM 0 HB ILE A 11 5.453 -6.190 3.345 1.00 0.00 H new ATOM 0 HG12 ILE A 11 8.248 -6.382 4.573 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.789 -6.472 5.539 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.266 -6.826 1.806 1.00 0.00 H new ATOM 0 HG22 ILE A 11 6.657 -5.194 1.447 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.200 -5.397 2.310 1.00 0.00 H new ATOM 0 HD11 ILE A 11 7.567 -8.746 4.913 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.986 -8.403 4.171 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.469 -8.311 3.190 1.00 0.00 H new ATOM 197 N ALA A 12 4.339 -3.732 2.897 1.00 0.00 N ATOM 198 CA ALA A 12 3.496 -3.006 1.971 1.00 0.00 C ATOM 199 C ALA A 12 3.243 -1.569 2.388 1.00 0.00 C ATOM 200 O ALA A 12 3.433 -0.670 1.589 1.00 0.00 O ATOM 201 CB ALA A 12 2.177 -3.734 1.900 1.00 0.00 C ATOM 0 H ALA A 12 3.850 -4.453 3.428 1.00 0.00 H new ATOM 0 HA ALA A 12 4.005 -2.965 1.008 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.512 -3.215 1.210 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.342 -4.753 1.549 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.722 -3.761 2.890 1.00 0.00 H new ATOM 207 N ILE A 13 2.851 -1.337 3.638 1.00 0.00 N ATOM 208 CA ILE A 13 2.606 0.017 4.092 1.00 0.00 C ATOM 209 C ILE A 13 3.884 0.811 3.935 1.00 0.00 C ATOM 210 O ILE A 13 3.869 1.965 3.539 1.00 0.00 O ATOM 211 CB ILE A 13 2.143 0.028 5.561 1.00 0.00 C ATOM 212 CG1 ILE A 13 1.627 1.438 5.910 1.00 0.00 C ATOM 213 CG2 ILE A 13 3.308 -0.372 6.489 1.00 0.00 C ATOM 214 CD1 ILE A 13 2.069 1.850 7.314 1.00 0.00 C ATOM 0 H ILE A 13 2.700 -2.061 4.341 1.00 0.00 H new ATOM 0 HA ILE A 13 1.812 0.465 3.495 1.00 0.00 H new ATOM 0 HB ILE A 13 1.339 -0.695 5.701 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.001 2.157 5.181 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.539 1.457 5.847 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.969 -0.361 7.525 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.651 -1.374 6.231 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.129 0.335 6.368 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.692 2.848 7.536 1.00 0.00 H new ATOM 0 HD12 ILE A 13 1.673 1.142 8.042 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.158 1.853 7.366 1.00 0.00 H new ATOM 226 N GLY A 14 4.989 0.144 4.211 1.00 0.00 N ATOM 227 CA GLY A 14 6.285 0.744 4.080 1.00 0.00 C ATOM 228 C GLY A 14 6.527 1.089 2.613 1.00 0.00 C ATOM 229 O GLY A 14 7.101 2.134 2.300 1.00 0.00 O ATOM 0 H GLY A 14 5.004 -0.825 4.530 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.347 1.643 4.693 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.054 0.060 4.438 1.00 0.00 H new ATOM 233 N GLU A 15 6.058 0.205 1.712 1.00 0.00 N ATOM 234 CA GLU A 15 6.207 0.433 0.278 1.00 0.00 C ATOM 235 C GLU A 15 5.277 1.547 -0.201 1.00 0.00 C ATOM 236 O GLU A 15 5.661 2.404 -0.997 1.00 0.00 O ATOM 237 CB GLU A 15 5.807 -0.827 -0.497 1.00 0.00 C ATOM 238 CG GLU A 15 6.773 -1.988 -0.238 1.00 0.00 C ATOM 239 CD GLU A 15 7.521 -2.342 -1.524 1.00 0.00 C ATOM 240 OE1 GLU A 15 8.330 -1.536 -1.960 1.00 0.00 O ATOM 241 OE2 GLU A 15 7.268 -3.409 -2.061 1.00 0.00 O ATOM 0 H GLU A 15 5.579 -0.662 1.956 1.00 0.00 H new ATOM 0 HA GLU A 15 7.249 0.701 0.103 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.798 -1.124 -0.211 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.784 -0.605 -1.564 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.483 -1.714 0.542 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.222 -2.857 0.123 1.00 0.00 H new ATOM 248 N ILE A 16 4.033 1.474 0.267 1.00 0.00 N ATOM 249 CA ILE A 16 2.987 2.409 -0.116 1.00 0.00 C ATOM 250 C ILE A 16 3.264 3.810 0.436 1.00 0.00 C ATOM 251 O ILE A 16 3.117 4.814 -0.257 1.00 0.00 O ATOM 252 CB ILE A 16 1.636 1.905 0.419 1.00 0.00 C ATOM 253 CG1 ILE A 16 1.496 0.387 0.092 1.00 0.00 C ATOM 254 CG2 ILE A 16 0.486 2.753 -0.147 1.00 0.00 C ATOM 255 CD1 ILE A 16 0.358 0.022 -0.862 1.00 0.00 C ATOM 0 H ILE A 16 3.724 0.759 0.926 1.00 0.00 H new ATOM 0 HA ILE A 16 2.963 2.471 -1.204 1.00 0.00 H new ATOM 0 HB ILE A 16 1.589 2.015 1.502 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.434 0.038 -0.339 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.352 -0.156 1.026 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.463 2.384 0.241 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.620 3.793 0.151 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.485 2.685 -1.235 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.349 -1.056 -1.022 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.593 0.332 -0.429 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.506 0.529 -1.815 1.00 0.00 H new ATOM 267 N MET A 17 3.645 3.848 1.707 1.00 0.00 N ATOM 268 CA MET A 17 3.934 5.098 2.406 1.00 0.00 C ATOM 269 C MET A 17 5.179 5.794 1.835 1.00 0.00 C ATOM 270 O MET A 17 5.333 7.009 1.978 1.00 0.00 O ATOM 271 CB MET A 17 4.116 4.809 3.906 1.00 0.00 C ATOM 272 CG MET A 17 2.773 4.373 4.522 1.00 0.00 C ATOM 273 SD MET A 17 1.604 5.749 4.587 1.00 0.00 S ATOM 274 CE MET A 17 0.086 4.746 4.553 1.00 0.00 C ATOM 0 H MET A 17 3.763 3.015 2.283 1.00 0.00 H new ATOM 0 HA MET A 17 3.094 5.777 2.262 1.00 0.00 H new ATOM 0 HB2 MET A 17 4.862 4.027 4.047 1.00 0.00 H new ATOM 0 HB3 MET A 17 4.488 5.699 4.414 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.348 3.559 3.934 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.940 3.987 5.528 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.771 5.374 4.798 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.048 4.322 3.558 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.166 3.940 5.283 1.00 0.00 H new ATOM 284 N ARG A 18 6.057 5.020 1.183 1.00 0.00 N ATOM 285 CA ARG A 18 7.280 5.563 0.587 1.00 0.00 C ATOM 286 C ARG A 18 6.938 6.507 -0.560 1.00 0.00 C ATOM 287 O ARG A 18 7.645 7.481 -0.823 1.00 0.00 O ATOM 288 CB ARG A 18 8.134 4.400 0.062 1.00 0.00 C ATOM 289 CG ARG A 18 9.440 4.919 -0.550 1.00 0.00 C ATOM 290 CD ARG A 18 10.195 3.751 -1.186 1.00 0.00 C ATOM 291 NE ARG A 18 11.492 4.197 -1.688 1.00 0.00 N ATOM 292 CZ ARG A 18 12.567 4.210 -0.909 1.00 0.00 C ATOM 293 NH1 ARG A 18 13.324 3.153 -0.827 1.00 0.00 N ATOM 294 NH2 ARG A 18 12.864 5.278 -0.226 1.00 0.00 N ATOM 0 H ARG A 18 5.941 4.015 1.056 1.00 0.00 H new ATOM 0 HA ARG A 18 7.833 6.122 1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.357 3.710 0.876 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.573 3.840 -0.686 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.227 5.681 -1.299 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.054 5.390 0.218 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.335 2.957 -0.452 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.607 3.331 -2.002 1.00 0.00 H new ATOM 0 HE ARG A 18 11.574 4.505 -2.657 1.00 0.00 H new ATOM 0 HH11 ARG A 18 13.091 2.316 -1.361 1.00 0.00 H new ATOM 0 HH12 ARG A 18 14.150 3.162 -0.229 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.271 6.105 -0.289 1.00 0.00 H new ATOM 0 HH22 ARG A 18 13.690 5.287 0.372 1.00 0.00 H new ATOM 308 N LEU A 19 5.859 6.163 -1.245 1.00 0.00 N ATOM 309 CA LEU A 19 5.376 6.902 -2.403 1.00 0.00 C ATOM 310 C LEU A 19 5.247 8.408 -2.124 1.00 0.00 C ATOM 311 O LEU A 19 4.393 8.831 -1.343 1.00 0.00 O ATOM 312 CB LEU A 19 4.038 6.296 -2.813 1.00 0.00 C ATOM 313 CG LEU A 19 4.224 4.773 -2.952 1.00 0.00 C ATOM 314 CD1 LEU A 19 2.906 4.084 -3.266 1.00 0.00 C ATOM 315 CD2 LEU A 19 5.245 4.490 -4.052 1.00 0.00 C ATOM 0 H LEU A 19 5.286 5.352 -1.010 1.00 0.00 H new ATOM 0 HA LEU A 19 6.098 6.816 -3.215 1.00 0.00 H new ATOM 0 HB2 LEU A 19 3.275 6.520 -2.068 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.699 6.725 -3.756 1.00 0.00 H new ATOM 0 HG LEU A 19 4.586 4.376 -2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.070 3.010 -3.358 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.195 4.275 -2.462 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.507 4.472 -4.203 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.380 3.413 -4.154 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.887 4.902 -4.995 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.197 4.952 -3.792 1.00 0.00 H new ATOM 327 N PRO A 20 6.103 9.213 -2.737 1.00 0.00 N ATOM 328 CA PRO A 20 6.114 10.695 -2.541 1.00 0.00 C ATOM 329 C PRO A 20 4.990 11.436 -3.270 1.00 0.00 C ATOM 330 O PRO A 20 4.784 12.625 -3.014 1.00 0.00 O ATOM 331 CB PRO A 20 7.462 11.155 -3.127 1.00 0.00 C ATOM 332 CG PRO A 20 8.155 9.946 -3.668 1.00 0.00 C ATOM 333 CD PRO A 20 7.156 8.796 -3.678 1.00 0.00 C ATOM 0 HA PRO A 20 5.971 10.918 -1.484 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.306 11.892 -3.915 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.070 11.634 -2.359 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.525 10.138 -4.675 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.019 9.695 -3.053 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.752 8.630 -4.677 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.622 7.862 -3.363 1.00 0.00 H new ATOM 341 N ASN A 21 4.296 10.772 -4.202 1.00 0.00 N ATOM 342 CA ASN A 21 3.248 11.467 -4.964 1.00 0.00 C ATOM 343 C ASN A 21 1.886 11.328 -4.309 1.00 0.00 C ATOM 344 O ASN A 21 1.324 12.319 -3.841 1.00 0.00 O ATOM 345 CB ASN A 21 3.210 10.964 -6.419 1.00 0.00 C ATOM 346 CG ASN A 21 4.604 11.106 -7.031 1.00 0.00 C ATOM 347 OD1 ASN A 21 5.048 10.195 -7.837 1.00 0.00 O flip ATOM 348 ND2 ASN A 21 5.304 12.085 -6.771 1.00 0.00 N flip ATOM 0 H ASN A 21 4.432 9.790 -4.442 1.00 0.00 H new ATOM 0 HA ASN A 21 3.497 12.528 -4.970 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.890 9.923 -6.449 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.485 11.537 -6.997 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.958 12.805 -6.137 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.230 12.176 -7.190 1.00 0.00 H new ATOM 355 N LEU A 22 1.368 10.102 -4.287 1.00 0.00 N ATOM 356 CA LEU A 22 0.051 9.806 -3.704 1.00 0.00 C ATOM 357 C LEU A 22 -0.279 10.691 -2.518 1.00 0.00 C ATOM 358 O LEU A 22 0.584 10.992 -1.690 1.00 0.00 O ATOM 359 CB LEU A 22 0.023 8.365 -3.217 1.00 0.00 C ATOM 360 CG LEU A 22 0.219 7.423 -4.391 1.00 0.00 C ATOM 361 CD1 LEU A 22 0.777 6.110 -3.877 1.00 0.00 C ATOM 362 CD2 LEU A 22 -1.118 7.182 -5.071 1.00 0.00 C ATOM 0 H LEU A 22 1.843 9.285 -4.670 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.683 9.986 -4.489 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.807 8.206 -2.476 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.927 8.156 -2.725 1.00 0.00 H new ATOM 0 HG LEU A 22 0.912 7.860 -5.110 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.922 5.425 -4.712 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.733 6.289 -3.384 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.078 5.671 -3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.980 6.506 -5.915 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.813 6.737 -4.359 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.521 8.130 -5.428 1.00 0.00 H new ATOM 374 N ASN A 23 -1.554 11.041 -2.408 1.00 0.00 N ATOM 375 CA ASN A 23 -2.007 11.828 -1.282 1.00 0.00 C ATOM 376 C ASN A 23 -2.207 10.863 -0.139 1.00 0.00 C ATOM 377 O ASN A 23 -2.323 9.657 -0.369 1.00 0.00 O ATOM 378 CB ASN A 23 -3.306 12.571 -1.620 1.00 0.00 C ATOM 379 CG ASN A 23 -4.265 11.648 -2.362 1.00 0.00 C ATOM 380 OD1 ASN A 23 -4.816 10.730 -1.769 1.00 0.00 O ATOM 381 ND2 ASN A 23 -4.490 11.833 -3.633 1.00 0.00 N ATOM 0 H ASN A 23 -2.281 10.793 -3.079 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.278 12.594 -1.018 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.774 12.934 -0.705 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.084 13.445 -2.233 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.126 11.212 -4.134 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.030 12.598 -4.126 1.00 0.00 H new ATOM 388 N SER A 24 -2.220 11.365 1.082 1.00 0.00 N ATOM 389 CA SER A 24 -2.370 10.484 2.224 1.00 0.00 C ATOM 390 C SER A 24 -3.558 9.560 2.049 1.00 0.00 C ATOM 391 O SER A 24 -3.505 8.420 2.449 1.00 0.00 O ATOM 392 CB SER A 24 -2.545 11.276 3.504 1.00 0.00 C ATOM 393 OG SER A 24 -3.667 12.142 3.383 1.00 0.00 O ATOM 0 H SER A 24 -2.131 12.356 1.306 1.00 0.00 H new ATOM 0 HA SER A 24 -1.459 9.889 2.291 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.686 10.598 4.346 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.646 11.857 3.709 1.00 0.00 H new ATOM 0 HG SER A 24 -3.778 12.651 4.213 1.00 0.00 H new ATOM 399 N LEU A 25 -4.621 10.053 1.441 1.00 0.00 N ATOM 400 CA LEU A 25 -5.805 9.237 1.238 1.00 0.00 C ATOM 401 C LEU A 25 -5.499 8.053 0.369 1.00 0.00 C ATOM 402 O LEU A 25 -5.854 6.948 0.726 1.00 0.00 O ATOM 403 CB LEU A 25 -6.899 10.044 0.570 1.00 0.00 C ATOM 404 CG LEU A 25 -7.174 11.343 1.335 1.00 0.00 C ATOM 405 CD1 LEU A 25 -6.166 12.438 0.951 1.00 0.00 C ATOM 406 CD2 LEU A 25 -8.566 11.814 0.952 1.00 0.00 C ATOM 0 H LEU A 25 -4.690 11.005 1.082 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.136 8.897 2.219 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.609 10.277 -0.455 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.811 9.450 0.516 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.087 11.156 2.405 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.386 13.348 1.510 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.156 12.102 1.188 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.239 12.642 -0.117 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.795 12.740 1.480 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.608 11.990 -0.123 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -9.296 11.051 1.223 1.00 0.00 H new ATOM 418 N GLN A 26 -4.830 8.279 -0.758 1.00 0.00 N ATOM 419 CA GLN A 26 -4.479 7.184 -1.631 1.00 0.00 C ATOM 420 C GLN A 26 -3.492 6.296 -0.935 1.00 0.00 C ATOM 421 O GLN A 26 -3.622 5.082 -0.929 1.00 0.00 O ATOM 422 CB GLN A 26 -3.870 7.689 -2.912 1.00 0.00 C ATOM 423 CG GLN A 26 -4.963 8.309 -3.783 1.00 0.00 C ATOM 424 CD GLN A 26 -5.923 7.235 -4.297 1.00 0.00 C ATOM 425 OE1 GLN A 26 -5.719 6.693 -5.463 1.00 0.00 O flip ATOM 426 NE2 GLN A 26 -6.890 6.886 -3.619 1.00 0.00 N flip ATOM 0 H GLN A 26 -4.528 9.199 -1.077 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.386 6.629 -1.872 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -3.099 8.429 -2.695 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -3.385 6.871 -3.445 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.516 9.051 -3.207 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.510 8.832 -4.626 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.052 7.309 -2.705 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.529 6.174 -3.971 1.00 0.00 H new ATOM 435 N VAL A 27 -2.534 6.941 -0.299 1.00 0.00 N ATOM 436 CA VAL A 27 -1.518 6.251 0.451 1.00 0.00 C ATOM 437 C VAL A 27 -2.210 5.373 1.481 1.00 0.00 C ATOM 438 O VAL A 27 -1.868 4.207 1.669 1.00 0.00 O ATOM 439 CB VAL A 27 -0.651 7.330 1.130 1.00 0.00 C ATOM 440 CG1 VAL A 27 0.156 6.772 2.292 1.00 0.00 C ATOM 441 CG2 VAL A 27 0.316 7.942 0.111 1.00 0.00 C ATOM 0 H VAL A 27 -2.443 7.957 -0.291 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.889 5.619 -0.176 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.332 8.088 1.518 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.751 7.569 2.738 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.521 6.361 3.041 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.818 5.985 1.931 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.925 8.703 0.599 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.963 7.162 -0.290 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.251 8.397 -0.701 1.00 0.00 H new ATOM 451 N VAL A 28 -3.216 5.957 2.103 1.00 0.00 N ATOM 452 CA VAL A 28 -4.032 5.266 3.088 1.00 0.00 C ATOM 453 C VAL A 28 -4.967 4.268 2.429 1.00 0.00 C ATOM 454 O VAL A 28 -5.253 3.202 2.971 1.00 0.00 O ATOM 455 CB VAL A 28 -4.752 6.256 3.982 1.00 0.00 C ATOM 456 CG1 VAL A 28 -5.544 5.491 5.046 1.00 0.00 C ATOM 457 CG2 VAL A 28 -3.678 7.095 4.674 1.00 0.00 C ATOM 0 H VAL A 28 -3.493 6.925 1.941 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.376 4.683 3.734 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.435 6.880 3.405 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.064 6.199 5.692 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -6.272 4.841 4.560 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -4.861 4.888 5.644 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.153 7.824 5.330 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.031 6.444 5.262 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.083 7.616 3.923 1.00 0.00 H new ATOM 467 N ALA A 29 -5.439 4.645 1.251 1.00 0.00 N ATOM 468 CA ALA A 29 -6.342 3.828 0.467 1.00 0.00 C ATOM 469 C ALA A 29 -5.708 2.490 0.277 1.00 0.00 C ATOM 470 O ALA A 29 -6.352 1.443 0.346 1.00 0.00 O ATOM 471 CB ALA A 29 -6.512 4.465 -0.903 1.00 0.00 C ATOM 0 H ALA A 29 -5.202 5.535 0.812 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.306 3.739 0.968 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.190 3.859 -1.504 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.925 5.467 -0.789 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.543 4.525 -1.399 1.00 0.00 H new ATOM 477 N PHE A 30 -4.415 2.558 0.064 1.00 0.00 N ATOM 478 CA PHE A 30 -3.627 1.407 -0.111 1.00 0.00 C ATOM 479 C PHE A 30 -3.520 0.661 1.178 1.00 0.00 C ATOM 480 O PHE A 30 -3.606 -0.562 1.169 1.00 0.00 O ATOM 481 CB PHE A 30 -2.279 1.835 -0.581 1.00 0.00 C ATOM 482 CG PHE A 30 -2.325 1.942 -2.065 1.00 0.00 C ATOM 483 CD1 PHE A 30 -2.446 0.791 -2.837 1.00 0.00 C ATOM 484 CD2 PHE A 30 -2.318 3.191 -2.660 1.00 0.00 C ATOM 485 CE1 PHE A 30 -2.536 0.898 -4.215 1.00 0.00 C ATOM 486 CE2 PHE A 30 -2.423 3.310 -4.025 1.00 0.00 C ATOM 487 CZ PHE A 30 -2.525 2.160 -4.820 1.00 0.00 C ATOM 0 H PHE A 30 -3.895 3.434 0.010 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.082 0.744 -0.847 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.007 2.793 -0.138 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.521 1.114 -0.274 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.470 -0.180 -2.365 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.230 4.077 -2.049 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.615 0.008 -4.822 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.427 4.287 -4.484 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.595 2.247 -5.894 1.00 0.00 H new ATOM 497 N ILE A 31 -3.380 1.393 2.300 1.00 0.00 N ATOM 498 CA ILE A 31 -3.314 0.703 3.584 1.00 0.00 C ATOM 499 C ILE A 31 -4.576 -0.136 3.690 1.00 0.00 C ATOM 500 O ILE A 31 -4.567 -1.265 4.187 1.00 0.00 O ATOM 501 CB ILE A 31 -3.313 1.657 4.788 1.00 0.00 C ATOM 502 CG1 ILE A 31 -2.146 2.633 4.731 1.00 0.00 C ATOM 503 CG2 ILE A 31 -3.191 0.837 6.083 1.00 0.00 C ATOM 504 CD1 ILE A 31 -2.325 3.653 5.865 1.00 0.00 C ATOM 0 H ILE A 31 -3.314 2.410 2.339 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.387 0.130 3.612 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.244 2.223 4.765 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.200 2.103 4.841 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.118 3.138 3.765 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.190 1.510 6.941 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.035 0.152 6.160 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.262 0.268 6.067 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.500 4.366 5.847 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.267 4.185 5.731 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.335 3.134 6.823 1.00 0.00 H new ATOM 516 N ASN A 32 -5.664 0.457 3.193 1.00 0.00 N ATOM 517 CA ASN A 32 -6.964 -0.191 3.200 1.00 0.00 C ATOM 518 C ASN A 32 -6.974 -1.420 2.301 1.00 0.00 C ATOM 519 O ASN A 32 -7.554 -2.443 2.651 1.00 0.00 O ATOM 520 CB ASN A 32 -8.026 0.797 2.715 1.00 0.00 C ATOM 521 CG ASN A 32 -9.353 0.534 3.419 1.00 0.00 C ATOM 522 OD1 ASN A 32 -10.098 -0.365 3.033 1.00 0.00 O ATOM 523 ND2 ASN A 32 -9.692 1.269 4.442 1.00 0.00 N ATOM 0 H ASN A 32 -5.663 1.390 2.780 1.00 0.00 H new ATOM 0 HA ASN A 32 -7.181 -0.510 4.220 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.699 1.818 2.910 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -8.154 0.704 1.637 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -10.575 1.098 4.922 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -9.074 2.014 4.762 1.00 0.00 H new ATOM 530 N SER A 33 -6.339 -1.313 1.140 1.00 0.00 N ATOM 531 CA SER A 33 -6.299 -2.425 0.212 1.00 0.00 C ATOM 532 C SER A 33 -5.546 -3.608 0.819 1.00 0.00 C ATOM 533 O SER A 33 -5.900 -4.764 0.579 1.00 0.00 O ATOM 534 CB SER A 33 -5.634 -1.980 -1.080 1.00 0.00 C ATOM 535 OG SER A 33 -6.222 -0.763 -1.523 1.00 0.00 O ATOM 0 H SER A 33 -5.851 -0.475 0.825 1.00 0.00 H new ATOM 0 HA SER A 33 -7.318 -2.748 0.000 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.564 -1.843 -0.922 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.747 -2.750 -1.843 1.00 0.00 H new ATOM 0 HG SER A 33 -5.792 -0.476 -2.355 1.00 0.00 H new ATOM 541 N LEU A 34 -4.500 -3.309 1.598 1.00 0.00 N ATOM 542 CA LEU A 34 -3.695 -4.378 2.231 1.00 0.00 C ATOM 543 C LEU A 34 -4.575 -5.263 3.109 1.00 0.00 C ATOM 544 O LEU A 34 -4.505 -6.484 3.039 1.00 0.00 O ATOM 545 CB LEU A 34 -2.580 -3.820 3.142 1.00 0.00 C ATOM 546 CG LEU A 34 -1.916 -2.566 2.565 1.00 0.00 C ATOM 547 CD1 LEU A 34 -0.686 -2.196 3.397 1.00 0.00 C ATOM 548 CD2 LEU A 34 -1.482 -2.797 1.121 1.00 0.00 C ATOM 0 H LEU A 34 -4.190 -2.360 1.807 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.251 -4.939 1.409 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.999 -3.586 4.121 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.823 -4.589 3.295 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.644 -1.756 2.594 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.220 -1.303 2.980 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.988 -2.001 4.426 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.027 -3.020 3.378 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.013 -1.893 0.733 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.769 -3.620 1.083 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.353 -3.043 0.514 1.00 0.00 H new ATOM 560 N ARG A 35 -5.403 -4.633 3.937 1.00 0.00 N ATOM 561 CA ARG A 35 -6.303 -5.377 4.821 1.00 0.00 C ATOM 562 C ARG A 35 -7.435 -6.000 4.028 1.00 0.00 C ATOM 563 O ARG A 35 -7.878 -7.112 4.328 1.00 0.00 O ATOM 564 CB ARG A 35 -6.838 -4.490 5.945 1.00 0.00 C ATOM 565 CG ARG A 35 -7.578 -3.270 5.385 1.00 0.00 C ATOM 566 CD ARG A 35 -8.046 -2.376 6.537 1.00 0.00 C ATOM 567 NE ARG A 35 -8.874 -1.287 6.023 1.00 0.00 N ATOM 568 CZ ARG A 35 -10.200 -1.353 6.054 1.00 0.00 C ATOM 569 NH1 ARG A 35 -10.839 -2.064 5.171 1.00 0.00 N ATOM 570 NH2 ARG A 35 -10.864 -0.701 6.965 1.00 0.00 N ATOM 0 H ARG A 35 -5.472 -3.618 4.017 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.731 -6.180 5.285 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.511 -5.068 6.578 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.012 -4.160 6.575 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.922 -2.709 4.720 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.434 -3.592 4.792 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.613 -2.965 7.258 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.184 -1.969 7.066 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.424 -0.459 5.632 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.321 -2.572 4.454 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -11.857 -2.114 5.196 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.366 -0.139 7.655 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.882 -0.752 6.988 1.00 0.00 H new ATOM 584 N ASP A 36 -7.868 -5.291 2.989 1.00 0.00 N ATOM 585 CA ASP A 36 -8.915 -5.786 2.117 1.00 0.00 C ATOM 586 C ASP A 36 -8.390 -7.021 1.406 1.00 0.00 C ATOM 587 O ASP A 36 -9.160 -7.848 0.911 1.00 0.00 O ATOM 588 CB ASP A 36 -9.296 -4.710 1.083 1.00 0.00 C ATOM 589 CG ASP A 36 -9.941 -3.485 1.749 1.00 0.00 C ATOM 590 OD1 ASP A 36 -10.387 -3.593 2.881 1.00 0.00 O ATOM 591 OD2 ASP A 36 -9.974 -2.448 1.107 1.00 0.00 O ATOM 0 H ASP A 36 -7.506 -4.372 2.735 1.00 0.00 H new ATOM 0 HA ASP A 36 -9.803 -6.032 2.699 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -8.406 -4.400 0.536 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -9.987 -5.134 0.354 1.00 0.00 H new ATOM 596 N ASP A 37 -7.055 -7.124 1.368 1.00 0.00 N ATOM 597 CA ASP A 37 -6.384 -8.242 0.718 1.00 0.00 C ATOM 598 C ASP A 37 -4.864 -8.176 0.950 1.00 0.00 C ATOM 599 O ASP A 37 -4.155 -7.456 0.238 1.00 0.00 O ATOM 600 CB ASP A 37 -6.679 -8.203 -0.787 1.00 0.00 C ATOM 601 CG ASP A 37 -6.344 -9.549 -1.441 1.00 0.00 C ATOM 602 OD1 ASP A 37 -5.307 -10.111 -1.121 1.00 0.00 O ATOM 603 OD2 ASP A 37 -7.130 -9.999 -2.257 1.00 0.00 O ATOM 0 H ASP A 37 -6.422 -6.440 1.783 1.00 0.00 H new ATOM 0 HA ASP A 37 -6.757 -9.173 1.146 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.730 -7.965 -0.950 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.096 -7.410 -1.256 1.00 0.00 H new ATOM 608 N PRO A 38 -4.349 -8.905 1.922 1.00 0.00 N ATOM 609 CA PRO A 38 -2.887 -8.917 2.225 1.00 0.00 C ATOM 610 C PRO A 38 -2.095 -9.601 1.116 1.00 0.00 C ATOM 611 O PRO A 38 -0.961 -9.231 0.830 1.00 0.00 O ATOM 612 CB PRO A 38 -2.750 -9.687 3.540 1.00 0.00 C ATOM 613 CG PRO A 38 -4.126 -10.085 3.964 1.00 0.00 C ATOM 614 CD PRO A 38 -5.095 -9.793 2.818 1.00 0.00 C ATOM 0 HA PRO A 38 -2.490 -7.905 2.301 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -2.119 -10.566 3.407 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.277 -9.067 4.301 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -4.151 -11.144 4.220 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -4.420 -9.534 4.857 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -5.395 -10.709 2.309 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -6.006 -9.317 3.180 1.00 0.00 H new ATOM 622 N SER A 39 -2.721 -10.594 0.479 1.00 0.00 N ATOM 623 CA SER A 39 -2.082 -11.315 -0.613 1.00 0.00 C ATOM 624 C SER A 39 -1.806 -10.347 -1.747 1.00 0.00 C ATOM 625 O SER A 39 -0.827 -10.488 -2.482 1.00 0.00 O ATOM 626 CB SER A 39 -2.985 -12.452 -1.104 1.00 0.00 C ATOM 627 OG SER A 39 -3.434 -13.212 0.011 1.00 0.00 O ATOM 0 H SER A 39 -3.664 -10.912 0.702 1.00 0.00 H new ATOM 0 HA SER A 39 -1.146 -11.748 -0.261 1.00 0.00 H new ATOM 0 HB2 SER A 39 -3.837 -12.045 -1.648 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.439 -13.091 -1.798 1.00 0.00 H new ATOM 0 HG SER A 39 -4.013 -13.939 -0.300 1.00 0.00 H new ATOM 633 N GLN A 40 -2.683 -9.347 -1.864 1.00 0.00 N ATOM 634 CA GLN A 40 -2.544 -8.333 -2.888 1.00 0.00 C ATOM 635 C GLN A 40 -1.725 -7.155 -2.378 1.00 0.00 C ATOM 636 O GLN A 40 -1.478 -6.217 -3.121 1.00 0.00 O ATOM 637 CB GLN A 40 -3.922 -7.849 -3.356 1.00 0.00 C ATOM 638 CG GLN A 40 -4.638 -8.974 -4.114 1.00 0.00 C ATOM 639 CD GLN A 40 -3.952 -9.229 -5.456 1.00 0.00 C ATOM 640 OE1 GLN A 40 -3.946 -8.359 -6.326 1.00 0.00 O ATOM 641 NE2 GLN A 40 -3.365 -10.372 -5.670 1.00 0.00 N ATOM 0 H GLN A 40 -3.494 -9.226 -1.257 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.020 -8.779 -3.733 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.519 -7.538 -2.499 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.812 -6.977 -4.000 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.633 -9.885 -3.516 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.682 -8.705 -4.277 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.371 -11.092 -4.947 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.899 -10.547 -6.560 1.00 0.00 H new ATOM 650 N SER A 41 -1.266 -7.217 -1.121 1.00 0.00 N ATOM 651 CA SER A 41 -0.444 -6.139 -0.570 1.00 0.00 C ATOM 652 C SER A 41 0.725 -5.931 -1.515 1.00 0.00 C ATOM 653 O SER A 41 1.174 -4.820 -1.716 1.00 0.00 O ATOM 654 CB SER A 41 0.063 -6.497 0.841 1.00 0.00 C ATOM 655 OG SER A 41 1.082 -7.480 0.740 1.00 0.00 O ATOM 0 H SER A 41 -1.447 -7.988 -0.479 1.00 0.00 H new ATOM 0 HA SER A 41 -1.033 -5.227 -0.478 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.449 -5.607 1.338 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.759 -6.871 1.451 1.00 0.00 H new ATOM 0 HG SER A 41 0.674 -8.364 0.630 1.00 0.00 H new ATOM 661 N ALA A 42 1.161 -7.042 -2.111 1.00 0.00 N ATOM 662 CA ALA A 42 2.251 -7.065 -3.081 1.00 0.00 C ATOM 663 C ALA A 42 1.880 -6.316 -4.359 1.00 0.00 C ATOM 664 O ALA A 42 2.686 -5.601 -4.951 1.00 0.00 O ATOM 665 CB ALA A 42 2.519 -8.514 -3.464 1.00 0.00 C ATOM 0 H ALA A 42 0.760 -7.962 -1.929 1.00 0.00 H new ATOM 0 HA ALA A 42 3.121 -6.589 -2.628 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.332 -8.554 -4.189 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.798 -9.080 -2.575 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.620 -8.947 -3.902 1.00 0.00 H new ATOM 671 N ASN A 43 0.651 -6.524 -4.780 1.00 0.00 N ATOM 672 CA ASN A 43 0.113 -5.907 -5.972 1.00 0.00 C ATOM 673 C ASN A 43 -0.166 -4.442 -5.744 1.00 0.00 C ATOM 674 O ASN A 43 -0.109 -3.617 -6.649 1.00 0.00 O ATOM 675 CB ASN A 43 -1.205 -6.569 -6.262 1.00 0.00 C ATOM 676 CG ASN A 43 -0.994 -7.960 -6.849 1.00 0.00 C ATOM 677 OD1 ASN A 43 -0.815 -8.926 -6.108 1.00 0.00 O ATOM 678 ND2 ASN A 43 -1.007 -8.121 -8.143 1.00 0.00 N ATOM 0 H ASN A 43 -0.010 -7.133 -4.298 1.00 0.00 H new ATOM 0 HA ASN A 43 0.830 -6.015 -6.786 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.790 -6.641 -5.345 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.778 -5.958 -6.959 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.869 -9.049 -8.543 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.156 -7.319 -8.755 1.00 0.00 H new ATOM 685 N LEU A 44 -0.580 -4.177 -4.528 1.00 0.00 N ATOM 686 CA LEU A 44 -1.004 -2.863 -4.125 1.00 0.00 C ATOM 687 C LEU A 44 0.094 -1.837 -4.164 1.00 0.00 C ATOM 688 O LEU A 44 -0.143 -0.740 -4.641 1.00 0.00 O ATOM 689 CB LEU A 44 -1.654 -2.976 -2.764 1.00 0.00 C ATOM 690 CG LEU A 44 -2.970 -3.733 -2.971 1.00 0.00 C ATOM 691 CD1 LEU A 44 -3.493 -4.310 -1.658 1.00 0.00 C ATOM 692 CD2 LEU A 44 -3.988 -2.781 -3.581 1.00 0.00 C ATOM 0 H LEU A 44 -0.631 -4.875 -3.786 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.729 -2.491 -4.848 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.006 -3.508 -2.068 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.837 -1.989 -2.339 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.797 -4.573 -3.644 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.428 -4.841 -1.840 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.758 -5.001 -1.246 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.668 -3.501 -0.949 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.931 -3.306 -3.734 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.147 -1.938 -2.908 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.616 -2.416 -4.538 1.00 0.00 H new ATOM 704 N LEU A 45 1.303 -2.175 -3.738 1.00 0.00 N ATOM 705 CA LEU A 45 2.374 -1.177 -3.869 1.00 0.00 C ATOM 706 C LEU A 45 2.632 -1.039 -5.343 1.00 0.00 C ATOM 707 O LEU A 45 2.977 0.011 -5.821 1.00 0.00 O ATOM 708 CB LEU A 45 3.729 -1.421 -3.155 1.00 0.00 C ATOM 709 CG LEU A 45 3.764 -2.660 -2.283 1.00 0.00 C ATOM 710 CD1 LEU A 45 2.674 -2.593 -1.217 1.00 0.00 C ATOM 711 CD2 LEU A 45 3.633 -3.886 -3.175 1.00 0.00 C ATOM 0 H LEU A 45 1.565 -3.069 -3.324 1.00 0.00 H new ATOM 0 HA LEU A 45 1.998 -0.292 -3.356 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.513 -1.499 -3.908 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.963 -0.552 -2.540 1.00 0.00 H new ATOM 0 HG LEU A 45 4.712 -2.724 -1.750 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.713 -3.490 -0.600 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.831 -1.715 -0.591 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.698 -2.526 -1.698 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.657 -4.787 -2.561 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.689 -3.842 -3.718 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.460 -3.909 -3.885 1.00 0.00 H new ATOM 723 N ALA A 46 2.439 -2.142 -6.055 1.00 0.00 N ATOM 724 CA ALA A 46 2.624 -2.154 -7.498 1.00 0.00 C ATOM 725 C ALA A 46 1.655 -1.160 -8.100 1.00 0.00 C ATOM 726 O ALA A 46 2.008 -0.358 -8.960 1.00 0.00 O ATOM 727 CB ALA A 46 2.307 -3.538 -8.048 1.00 0.00 C ATOM 0 H ALA A 46 2.155 -3.037 -5.657 1.00 0.00 H new ATOM 0 HA ALA A 46 3.654 -1.897 -7.744 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.447 -3.541 -9.129 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.973 -4.271 -7.594 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.273 -3.794 -7.816 1.00 0.00 H new ATOM 733 N GLU A 47 0.434 -1.214 -7.576 1.00 0.00 N ATOM 734 CA GLU A 47 -0.630 -0.327 -7.972 1.00 0.00 C ATOM 735 C GLU A 47 -0.291 1.070 -7.509 1.00 0.00 C ATOM 736 O GLU A 47 -0.367 2.029 -8.255 1.00 0.00 O ATOM 737 CB GLU A 47 -1.897 -0.791 -7.261 1.00 0.00 C ATOM 738 CG GLU A 47 -2.707 -1.728 -8.152 1.00 0.00 C ATOM 739 CD GLU A 47 -3.592 -2.629 -7.290 1.00 0.00 C ATOM 740 OE1 GLU A 47 -3.106 -3.664 -6.856 1.00 0.00 O ATOM 741 OE2 GLU A 47 -4.736 -2.270 -7.069 1.00 0.00 O ATOM 0 H GLU A 47 0.163 -1.886 -6.858 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.767 -0.332 -9.053 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.633 -1.301 -6.334 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.503 0.073 -6.988 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.323 -1.148 -8.839 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.037 -2.336 -8.760 1.00 0.00 H new ATOM 748 N ALA A 48 0.093 1.137 -6.251 1.00 0.00 N ATOM 749 CA ALA A 48 0.459 2.384 -5.605 1.00 0.00 C ATOM 750 C ALA A 48 1.614 3.035 -6.328 1.00 0.00 C ATOM 751 O ALA A 48 1.562 4.211 -6.653 1.00 0.00 O ATOM 752 CB ALA A 48 0.849 2.102 -4.166 1.00 0.00 C ATOM 0 H ALA A 48 0.161 0.322 -5.642 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.393 3.064 -5.632 1.00 0.00 H new ATOM 0 HB1 ALA A 48 1.125 3.035 -3.674 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.006 1.652 -3.642 1.00 0.00 H new ATOM 0 HB3 ALA A 48 1.696 1.417 -4.146 1.00 0.00 H new ATOM 758 N LYS A 49 2.630 2.240 -6.612 1.00 0.00 N ATOM 759 CA LYS A 49 3.784 2.721 -7.353 1.00 0.00 C ATOM 760 C LYS A 49 3.301 3.181 -8.720 1.00 0.00 C ATOM 761 O LYS A 49 3.793 4.171 -9.264 1.00 0.00 O ATOM 762 CB LYS A 49 4.840 1.613 -7.489 1.00 0.00 C ATOM 763 CG LYS A 49 5.530 1.384 -6.132 1.00 0.00 C ATOM 764 CD LYS A 49 6.450 0.156 -6.208 1.00 0.00 C ATOM 765 CE LYS A 49 6.924 -0.232 -4.799 1.00 0.00 C ATOM 766 NZ LYS A 49 8.063 0.640 -4.394 1.00 0.00 N ATOM 0 H LYS A 49 2.680 1.258 -6.341 1.00 0.00 H new ATOM 0 HA LYS A 49 4.254 3.551 -6.825 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.371 0.690 -7.830 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.578 1.891 -8.241 1.00 0.00 H new ATOM 0 HG2 LYS A 49 6.109 2.265 -5.856 1.00 0.00 H new ATOM 0 HG3 LYS A 49 4.780 1.239 -5.354 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.919 -0.679 -6.665 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.309 0.373 -6.843 1.00 0.00 H new ATOM 0 HE2 LYS A 49 6.104 -0.129 -4.088 1.00 0.00 H new ATOM 0 HE3 LYS A 49 7.231 -1.278 -4.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 8.381 0.375 -3.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 8.847 0.521 -5.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 7.756 1.634 -4.393 1.00 0.00 H new ATOM 780 N LYS A 50 2.291 2.469 -9.245 1.00 0.00 N ATOM 781 CA LYS A 50 1.706 2.828 -10.523 1.00 0.00 C ATOM 782 C LYS A 50 0.946 4.136 -10.365 1.00 0.00 C ATOM 783 O LYS A 50 1.024 4.998 -11.222 1.00 0.00 O ATOM 784 CB LYS A 50 0.749 1.725 -11.009 1.00 0.00 C ATOM 785 CG LYS A 50 0.649 1.746 -12.542 1.00 0.00 C ATOM 786 CD LYS A 50 1.729 0.837 -13.152 1.00 0.00 C ATOM 787 CE LYS A 50 1.359 -0.640 -12.943 1.00 0.00 C ATOM 788 NZ LYS A 50 2.178 -1.489 -13.856 1.00 0.00 N ATOM 0 H LYS A 50 1.874 1.651 -8.801 1.00 0.00 H new ATOM 0 HA LYS A 50 2.499 2.943 -11.262 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.105 0.751 -10.674 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.238 1.871 -10.571 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.340 1.410 -12.855 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.770 2.765 -12.909 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.832 1.047 -14.217 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.694 1.047 -12.691 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.534 -0.927 -11.906 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.298 -0.792 -13.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.929 -2.489 -13.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.989 -1.220 -14.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.187 -1.351 -13.646 1.00 0.00 H new ATOM 802 N LEU A 51 0.222 4.267 -9.242 1.00 0.00 N ATOM 803 CA LEU A 51 -0.550 5.473 -8.947 1.00 0.00 C ATOM 804 C LEU A 51 0.360 6.628 -8.642 1.00 0.00 C ATOM 805 O LEU A 51 0.089 7.763 -9.012 1.00 0.00 O ATOM 806 CB LEU A 51 -1.448 5.255 -7.739 1.00 0.00 C ATOM 807 CG LEU A 51 -2.830 4.806 -8.181 1.00 0.00 C ATOM 808 CD1 LEU A 51 -2.738 3.397 -8.775 1.00 0.00 C ATOM 809 CD2 LEU A 51 -3.768 4.846 -6.968 1.00 0.00 C ATOM 0 H LEU A 51 0.159 3.546 -8.524 1.00 0.00 H new ATOM 0 HA LEU A 51 -1.152 5.694 -9.828 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.008 4.505 -7.081 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.525 6.178 -7.164 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.227 5.469 -8.950 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.728 3.071 -9.093 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.066 3.407 -9.633 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -2.354 2.709 -8.022 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.766 4.526 -7.269 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.391 4.178 -6.194 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.815 5.863 -6.578 1.00 0.00 H new ATOM 821 N ASN A 52 1.443 6.325 -7.954 1.00 0.00 N ATOM 822 CA ASN A 52 2.401 7.333 -7.591 1.00 0.00 C ATOM 823 C ASN A 52 2.892 7.973 -8.872 1.00 0.00 C ATOM 824 O ASN A 52 2.899 9.195 -9.025 1.00 0.00 O ATOM 825 CB ASN A 52 3.545 6.653 -6.828 1.00 0.00 C ATOM 826 CG ASN A 52 4.569 7.665 -6.338 1.00 0.00 C ATOM 827 OD1 ASN A 52 4.326 8.377 -5.368 1.00 0.00 O ATOM 828 ND2 ASN A 52 5.714 7.762 -6.953 1.00 0.00 N ATOM 0 H ASN A 52 1.676 5.384 -7.637 1.00 0.00 H new ATOM 0 HA ASN A 52 1.971 8.102 -6.950 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.140 6.103 -5.978 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.033 5.925 -7.476 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.412 8.431 -6.629 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.912 7.169 -7.759 1.00 0.00 H new ATOM 835 N ASP A 53 3.246 7.105 -9.803 1.00 0.00 N ATOM 836 CA ASP A 53 3.694 7.511 -11.108 1.00 0.00 C ATOM 837 C ASP A 53 2.541 8.044 -11.974 1.00 0.00 C ATOM 838 O ASP A 53 2.715 8.992 -12.743 1.00 0.00 O ATOM 839 CB ASP A 53 4.351 6.310 -11.803 1.00 0.00 C ATOM 840 CG ASP A 53 5.566 5.802 -11.007 1.00 0.00 C ATOM 841 OD1 ASP A 53 6.128 6.565 -10.232 1.00 0.00 O ATOM 842 OD2 ASP A 53 5.913 4.646 -11.183 1.00 0.00 O ATOM 0 H ASP A 53 3.228 6.094 -9.666 1.00 0.00 H new ATOM 0 HA ASP A 53 4.411 8.323 -10.985 1.00 0.00 H new ATOM 0 HB2 ASP A 53 3.623 5.506 -11.912 1.00 0.00 H new ATOM 0 HB3 ASP A 53 4.664 6.595 -12.807 1.00 0.00 H new ATOM 847 N ALA A 54 1.385 7.375 -11.878 1.00 0.00 N ATOM 848 CA ALA A 54 0.207 7.714 -12.693 1.00 0.00 C ATOM 849 C ALA A 54 -0.498 8.991 -12.275 1.00 0.00 C ATOM 850 O ALA A 54 -0.968 9.751 -13.123 1.00 0.00 O ATOM 851 CB ALA A 54 -0.814 6.590 -12.569 1.00 0.00 C ATOM 0 H ALA A 54 1.238 6.592 -11.241 1.00 0.00 H new ATOM 0 HA ALA A 54 0.580 7.855 -13.708 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -1.692 6.829 -13.168 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -0.374 5.658 -12.925 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -1.107 6.478 -11.525 1.00 0.00 H new ATOM 857 N GLN A 55 -0.603 9.206 -10.974 1.00 0.00 N ATOM 858 CA GLN A 55 -1.292 10.371 -10.465 1.00 0.00 C ATOM 859 C GLN A 55 -0.387 11.567 -10.496 1.00 0.00 C ATOM 860 O GLN A 55 -0.795 12.660 -10.896 1.00 0.00 O ATOM 861 CB GLN A 55 -1.711 10.127 -9.023 1.00 0.00 C ATOM 862 CG GLN A 55 -2.769 9.027 -8.948 1.00 0.00 C ATOM 863 CD GLN A 55 -3.149 8.786 -7.493 1.00 0.00 C ATOM 864 OE1 GLN A 55 -2.613 9.516 -6.548 1.00 0.00 O flip ATOM 865 NE2 GLN A 55 -3.968 7.918 -7.205 1.00 0.00 N flip ATOM 0 H GLN A 55 -0.220 8.590 -10.257 1.00 0.00 H new ATOM 0 HA GLN A 55 -2.166 10.554 -11.090 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -0.842 9.844 -8.429 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -2.105 11.048 -8.593 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -3.650 9.315 -9.522 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.386 8.108 -9.392 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.387 7.348 -7.940 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.230 7.767 -6.231 1.00 0.00 H new ATOM 874 N ALA A 56 0.837 11.336 -10.025 1.00 0.00 N ATOM 875 CA ALA A 56 1.840 12.394 -9.928 1.00 0.00 C ATOM 876 C ALA A 56 1.162 13.716 -9.519 1.00 0.00 C ATOM 877 O ALA A 56 1.319 14.737 -10.195 1.00 0.00 O ATOM 878 CB ALA A 56 2.572 12.541 -11.264 1.00 0.00 C ATOM 0 H ALA A 56 1.158 10.423 -9.704 1.00 0.00 H new ATOM 0 HA ALA A 56 2.574 12.134 -9.165 1.00 0.00 H new ATOM 0 HB1 ALA A 56 3.318 13.331 -11.185 1.00 0.00 H new ATOM 0 HB2 ALA A 56 3.064 11.601 -11.515 1.00 0.00 H new ATOM 0 HB3 ALA A 56 1.856 12.795 -12.045 1.00 0.00 H new ATOM 884 N PRO A 57 0.381 13.690 -8.439 1.00 0.00 N ATOM 885 CA PRO A 57 -0.386 14.854 -7.906 1.00 0.00 C ATOM 886 C PRO A 57 0.286 16.201 -8.172 1.00 0.00 C ATOM 887 O PRO A 57 1.285 16.551 -7.540 1.00 0.00 O ATOM 888 CB PRO A 57 -0.499 14.546 -6.397 1.00 0.00 C ATOM 889 CG PRO A 57 0.180 13.225 -6.209 1.00 0.00 C ATOM 890 CD PRO A 57 0.129 12.554 -7.569 1.00 0.00 C ATOM 0 HA PRO A 57 -1.354 14.962 -8.396 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -0.020 15.322 -5.801 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.542 14.500 -6.082 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.209 13.355 -5.873 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.328 12.625 -5.454 1.00 0.00 H new ATOM 0 HD2 PRO A 57 0.885 11.776 -7.675 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -0.837 12.089 -7.765 1.00 0.00 H new ATOM 898 N LYS A 58 -0.276 16.933 -9.129 1.00 0.00 N ATOM 899 CA LYS A 58 0.255 18.240 -9.513 1.00 0.00 C ATOM 900 C LYS A 58 -0.283 19.335 -8.588 1.00 0.00 C ATOM 901 O LYS A 58 -1.465 19.303 -8.283 1.00 0.00 O ATOM 902 CB LYS A 58 -0.138 18.548 -10.965 1.00 0.00 C ATOM 903 CG LYS A 58 0.424 17.461 -11.891 1.00 0.00 C ATOM 904 CD LYS A 58 0.133 17.823 -13.354 1.00 0.00 C ATOM 905 CE LYS A 58 0.516 16.651 -14.266 1.00 0.00 C ATOM 906 NZ LYS A 58 1.948 16.293 -14.051 1.00 0.00 N ATOM 907 OXT LYS A 58 0.496 20.189 -8.199 1.00 0.00 O ATOM 0 H LYS A 58 -1.101 16.644 -9.655 1.00 0.00 H new ATOM 0 HA LYS A 58 1.341 18.216 -9.425 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -1.223 18.593 -11.057 1.00 0.00 H new ATOM 0 HB3 LYS A 58 0.248 19.525 -11.258 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.499 17.360 -11.739 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.024 16.497 -11.649 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.924 18.060 -13.476 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.694 18.714 -13.636 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.119 15.791 -14.055 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.351 16.921 -15.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.265 15.659 -14.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 2.527 17.157 -14.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.052 15.813 -13.134 1.00 0.00 H new TER 921 LYS A 58