USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 489 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 19 HIS : no HD1:sc= -4.63! C(o=-4.8!,f=-5.9!) USER MOD Set 1.2: A 49 LYS NZ :NH3+ 152:sc= -0.199 (180deg=0) USER MOD Set 2.1: A 46 ASN : amide:sc= -0.217 K(o=-1.8,f=-2.4) USER MOD Set 2.2: A 47 HIS : no HD1:sc= -1.54 K(o=-1.8,f=-2.6) USER MOD Set 3.1: A 23 ASN : amide:sc= -2.81 K(o=-5.8,f=-11!) USER MOD Set 3.2: A 43 GLN : amide:sc= -1.47 K(o=-5.8,f=-7.9!) USER MOD Set 3.3: A 44 ASN :FLIP amide:sc= -1.53 F(o=-7,f=-5.8) USER MOD Single : A 1 VAL N :NH3+ 154:sc= -0.102 (180deg=-0.528) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.194 X(o=-0.19,f=-0.17) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -125:sc= -0.146 (180deg=-3.49!) USER MOD Single : A 40 TYR OH : rot 70:sc= -1.59 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.0448 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=-0.075) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.328 -7.988 2.404 1.00 11.42 N ATOM 2 CA VAL A 1 -4.206 -7.261 2.986 1.00 63.22 C ATOM 3 C VAL A 1 -4.441 -6.979 4.465 1.00 14.42 C ATOM 4 O VAL A 1 -5.576 -6.936 4.942 1.00 41.34 O ATOM 5 CB VAL A 1 -3.959 -5.929 2.253 1.00 61.21 C ATOM 6 CG1 VAL A 1 -3.235 -6.170 0.937 1.00 54.23 C ATOM 7 CG2 VAL A 1 -5.272 -5.197 2.023 1.00 52.12 C ATOM 0 H1 VAL A 1 -5.376 -7.793 1.384 1.00 11.42 H new ATOM 0 H2 VAL A 1 -5.197 -9.008 2.556 1.00 11.42 H new ATOM 0 H3 VAL A 1 -6.213 -7.681 2.857 1.00 11.42 H new ATOM 0 HA VAL A 1 -3.327 -7.896 2.876 1.00 63.22 H new ATOM 0 HB VAL A 1 -3.325 -5.301 2.879 1.00 61.21 H new ATOM 0 HG11 VAL A 1 -3.069 -5.218 0.433 1.00 54.23 H new ATOM 0 HG12 VAL A 1 -2.276 -6.649 1.132 1.00 54.23 H new ATOM 0 HG13 VAL A 1 -3.841 -6.816 0.301 1.00 54.23 H new ATOM 0 HG21 VAL A 1 -5.079 -4.258 1.504 1.00 52.12 H new ATOM 0 HG22 VAL A 1 -5.933 -5.817 1.417 1.00 52.12 H new ATOM 0 HG23 VAL A 1 -5.746 -4.990 2.982 1.00 52.12 H new ATOM 17 N PRO A 2 -3.345 -6.780 5.212 1.00 62.33 N ATOM 18 CA PRO A 2 -3.406 -6.497 6.649 1.00 41.13 C ATOM 19 C PRO A 2 -3.976 -5.114 6.943 1.00 1.50 C ATOM 20 O PRO A 2 -3.481 -4.106 6.437 1.00 63.51 O ATOM 21 CB PRO A 2 -1.942 -6.577 7.089 1.00 40.24 C ATOM 22 CG PRO A 2 -1.160 -6.269 5.859 1.00 45.12 C ATOM 23 CD PRO A 2 -1.961 -6.817 4.710 1.00 3.23 C ATOM 0 HA PRO A 2 -4.061 -7.192 7.174 1.00 41.13 H new ATOM 0 HB2 PRO A 2 -1.728 -5.862 7.884 1.00 40.24 H new ATOM 0 HB3 PRO A 2 -1.698 -7.566 7.476 1.00 40.24 H new ATOM 0 HG2 PRO A 2 -1.009 -5.195 5.752 1.00 45.12 H new ATOM 0 HG3 PRO A 2 -0.172 -6.728 5.900 1.00 45.12 H new ATOM 0 HD2 PRO A 2 -1.843 -6.211 3.812 1.00 3.23 H new ATOM 0 HD3 PRO A 2 -1.654 -7.831 4.453 1.00 3.23 H new ATOM 31 N VAL A 3 -5.020 -5.071 7.765 1.00 23.11 N ATOM 32 CA VAL A 3 -5.656 -3.811 8.128 1.00 11.42 C ATOM 33 C VAL A 3 -5.977 -2.981 6.890 1.00 13.44 C ATOM 34 O VAL A 3 -5.811 -1.762 6.887 1.00 2.31 O ATOM 35 CB VAL A 3 -4.763 -2.982 9.071 1.00 73.21 C ATOM 36 CG1 VAL A 3 -5.568 -1.873 9.731 1.00 31.34 C ATOM 37 CG2 VAL A 3 -4.117 -3.879 10.116 1.00 12.45 C ATOM 0 H VAL A 3 -5.443 -5.895 8.192 1.00 23.11 H new ATOM 0 HA VAL A 3 -6.583 -4.062 8.645 1.00 11.42 H new ATOM 0 HB VAL A 3 -3.971 -2.520 8.482 1.00 73.21 H new ATOM 0 HG11 VAL A 3 -4.921 -1.298 10.393 1.00 31.34 H new ATOM 0 HG12 VAL A 3 -5.978 -1.216 8.964 1.00 31.34 H new ATOM 0 HG13 VAL A 3 -6.383 -2.309 10.309 1.00 31.34 H new ATOM 0 HG21 VAL A 3 -3.490 -3.278 10.774 1.00 12.45 H new ATOM 0 HG22 VAL A 3 -4.893 -4.370 10.703 1.00 12.45 H new ATOM 0 HG23 VAL A 3 -3.505 -4.633 9.620 1.00 12.45 H new ATOM 47 N GLY A 4 -6.440 -3.650 5.839 1.00 64.32 N ATOM 48 CA GLY A 4 -6.778 -2.958 4.609 1.00 65.43 C ATOM 49 C GLY A 4 -8.196 -3.241 4.155 1.00 30.23 C ATOM 50 O GLY A 4 -8.905 -2.338 3.713 1.00 13.41 O ATOM 0 H GLY A 4 -6.587 -4.659 5.817 1.00 64.32 H new ATOM 0 HA2 GLY A 4 -6.654 -1.885 4.754 1.00 65.43 H new ATOM 0 HA3 GLY A 4 -6.082 -3.257 3.825 1.00 65.43 H new ATOM 54 N SER A 5 -8.610 -4.499 4.263 1.00 35.54 N ATOM 55 CA SER A 5 -9.952 -4.900 3.856 1.00 60.12 C ATOM 56 C SER A 5 -10.952 -4.681 4.987 1.00 23.23 C ATOM 57 O SER A 5 -12.136 -4.446 4.747 1.00 31.23 O ATOM 58 CB SER A 5 -9.961 -6.369 3.429 1.00 21.32 C ATOM 59 OG SER A 5 -11.196 -6.719 2.830 1.00 54.24 O ATOM 0 H SER A 5 -8.036 -5.258 4.629 1.00 35.54 H new ATOM 0 HA SER A 5 -10.248 -4.281 3.009 1.00 60.12 H new ATOM 0 HB2 SER A 5 -9.148 -6.552 2.726 1.00 21.32 H new ATOM 0 HB3 SER A 5 -9.781 -7.004 4.296 1.00 21.32 H new ATOM 0 HG SER A 5 -11.175 -7.662 2.565 1.00 54.24 H new ATOM 65 N ASP A 6 -10.466 -4.760 6.221 1.00 24.41 N ATOM 66 CA ASP A 6 -11.315 -4.570 7.391 1.00 22.22 C ATOM 67 C ASP A 6 -11.584 -3.088 7.632 1.00 31.11 C ATOM 68 O ASP A 6 -12.550 -2.723 8.303 1.00 3.41 O ATOM 69 CB ASP A 6 -10.662 -5.190 8.628 1.00 73.43 C ATOM 70 CG ASP A 6 -9.844 -6.422 8.294 1.00 33.52 C ATOM 71 OD1 ASP A 6 -8.721 -6.265 7.771 1.00 14.15 O ATOM 72 OD2 ASP A 6 -10.327 -7.544 8.555 1.00 35.31 O ATOM 0 H ASP A 6 -9.488 -4.954 6.437 1.00 24.41 H new ATOM 0 HA ASP A 6 -12.266 -5.068 7.204 1.00 22.22 H new ATOM 0 HB2 ASP A 6 -10.020 -4.450 9.106 1.00 73.43 H new ATOM 0 HB3 ASP A 6 -11.435 -5.455 9.349 1.00 73.43 H new ATOM 77 N CYS A 7 -10.723 -2.239 7.081 1.00 15.54 N ATOM 78 CA CYS A 7 -10.866 -0.796 7.237 1.00 74.00 C ATOM 79 C CYS A 7 -10.344 -0.062 6.005 1.00 12.35 C ATOM 80 O CYS A 7 -9.319 -0.436 5.436 1.00 14.23 O ATOM 81 CB CYS A 7 -10.118 -0.320 8.484 1.00 53.13 C ATOM 82 SG CYS A 7 -9.908 1.487 8.580 1.00 42.13 S ATOM 0 H CYS A 7 -9.919 -2.525 6.522 1.00 15.54 H new ATOM 0 HA CYS A 7 -11.926 -0.571 7.350 1.00 74.00 H new ATOM 0 HB2 CYS A 7 -10.656 -0.660 9.369 1.00 53.13 H new ATOM 0 HB3 CYS A 7 -9.135 -0.791 8.507 1.00 53.13 H new ATOM 87 N GLU A 8 -11.057 0.985 5.601 1.00 42.20 N ATOM 88 CA GLU A 8 -10.665 1.771 4.437 1.00 51.20 C ATOM 89 C GLU A 8 -9.794 2.955 4.848 1.00 52.01 C ATOM 90 O GLU A 8 -10.191 3.802 5.649 1.00 72.25 O ATOM 91 CB GLU A 8 -11.904 2.270 3.691 1.00 50.35 C ATOM 92 CG GLU A 8 -11.581 3.041 2.422 1.00 42.23 C ATOM 93 CD GLU A 8 -11.384 2.134 1.222 1.00 0.53 C ATOM 94 OE1 GLU A 8 -12.095 1.112 1.128 1.00 43.23 O ATOM 95 OE2 GLU A 8 -10.519 2.448 0.378 1.00 3.10 O ATOM 0 H GLU A 8 -11.908 1.308 6.062 1.00 42.20 H new ATOM 0 HA GLU A 8 -10.085 1.128 3.775 1.00 51.20 H new ATOM 0 HB2 GLU A 8 -12.533 1.417 3.437 1.00 50.35 H new ATOM 0 HB3 GLU A 8 -12.486 2.909 4.356 1.00 50.35 H new ATOM 0 HG2 GLU A 8 -12.388 3.744 2.213 1.00 42.23 H new ATOM 0 HG3 GLU A 8 -10.678 3.630 2.579 1.00 42.23 H new ATOM 102 N PRO A 9 -8.577 3.016 4.288 1.00 50.14 N ATOM 103 CA PRO A 9 -7.624 4.091 4.580 1.00 20.22 C ATOM 104 C PRO A 9 -8.065 5.431 4.001 1.00 34.41 C ATOM 105 O PRO A 9 -8.378 5.534 2.815 1.00 64.54 O ATOM 106 CB PRO A 9 -6.335 3.615 3.905 1.00 1.24 C ATOM 107 CG PRO A 9 -6.791 2.709 2.815 1.00 64.43 C ATOM 108 CD PRO A 9 -8.038 2.041 3.325 1.00 43.11 C ATOM 0 HA PRO A 9 -7.522 4.265 5.651 1.00 20.22 H new ATOM 0 HB2 PRO A 9 -5.762 4.454 3.509 1.00 1.24 H new ATOM 0 HB3 PRO A 9 -5.689 3.092 4.610 1.00 1.24 H new ATOM 0 HG2 PRO A 9 -6.994 3.269 1.902 1.00 64.43 H new ATOM 0 HG3 PRO A 9 -6.025 1.972 2.574 1.00 64.43 H new ATOM 0 HD2 PRO A 9 -8.744 1.839 2.519 1.00 43.11 H new ATOM 0 HD3 PRO A 9 -7.816 1.086 3.801 1.00 43.11 H new ATOM 116 N LYS A 10 -8.089 6.456 4.846 1.00 42.13 N ATOM 117 CA LYS A 10 -8.490 7.791 4.418 1.00 12.02 C ATOM 118 C LYS A 10 -7.339 8.780 4.570 1.00 10.15 C ATOM 119 O LYS A 10 -7.300 9.811 3.898 1.00 41.23 O ATOM 120 CB LYS A 10 -9.697 8.268 5.230 1.00 62.40 C ATOM 121 CG LYS A 10 -10.964 8.415 4.406 1.00 52.30 C ATOM 122 CD LYS A 10 -11.688 9.713 4.724 1.00 33.34 C ATOM 123 CE LYS A 10 -12.655 10.098 3.615 1.00 33.04 C ATOM 124 NZ LYS A 10 -14.030 10.337 4.136 1.00 22.03 N ATOM 0 H LYS A 10 -7.835 6.388 5.832 1.00 42.13 H new ATOM 0 HA LYS A 10 -8.765 7.740 3.365 1.00 12.02 H new ATOM 0 HB2 LYS A 10 -9.881 7.563 6.041 1.00 62.40 H new ATOM 0 HB3 LYS A 10 -9.459 9.227 5.690 1.00 62.40 H new ATOM 0 HG2 LYS A 10 -10.715 8.387 3.345 1.00 52.30 H new ATOM 0 HG3 LYS A 10 -11.626 7.571 4.601 1.00 52.30 H new ATOM 0 HD2 LYS A 10 -12.232 9.607 5.662 1.00 33.34 H new ATOM 0 HD3 LYS A 10 -10.960 10.511 4.867 1.00 33.34 H new ATOM 0 HE2 LYS A 10 -12.295 10.997 3.115 1.00 33.04 H new ATOM 0 HE3 LYS A 10 -12.683 9.306 2.866 1.00 33.04 H new ATOM 0 HZ1 LYS A 10 -14.659 10.597 3.350 1.00 22.03 H new ATOM 0 HZ2 LYS A 10 -14.384 9.471 4.591 1.00 22.03 H new ATOM 0 HZ3 LYS A 10 -14.008 11.110 4.832 1.00 22.03 H new ATOM 138 N LEU A 11 -6.403 8.460 5.457 1.00 70.51 N ATOM 139 CA LEU A 11 -5.249 9.320 5.696 1.00 32.52 C ATOM 140 C LEU A 11 -4.284 8.674 6.685 1.00 34.44 C ATOM 141 O LEU A 11 -4.685 8.238 7.765 1.00 3.24 O ATOM 142 CB LEU A 11 -5.704 10.681 6.225 1.00 70.01 C ATOM 143 CG LEU A 11 -5.306 11.895 5.384 1.00 23.44 C ATOM 144 CD1 LEU A 11 -6.272 13.045 5.617 1.00 53.50 C ATOM 145 CD2 LEU A 11 -3.880 12.320 5.704 1.00 11.11 C ATOM 0 H LEU A 11 -6.421 7.611 6.023 1.00 70.51 H new ATOM 0 HA LEU A 11 -4.729 9.460 4.748 1.00 32.52 H new ATOM 0 HB2 LEU A 11 -6.790 10.668 6.317 1.00 70.01 H new ATOM 0 HB3 LEU A 11 -5.301 10.812 7.229 1.00 70.01 H new ATOM 0 HG LEU A 11 -5.353 11.616 4.331 1.00 23.44 H new ATOM 0 HD11 LEU A 11 -5.973 13.900 5.010 1.00 53.50 H new ATOM 0 HD12 LEU A 11 -7.279 12.736 5.338 1.00 53.50 H new ATOM 0 HD13 LEU A 11 -6.257 13.325 6.670 1.00 53.50 H new ATOM 0 HD21 LEU A 11 -3.613 13.185 5.097 1.00 11.11 H new ATOM 0 HD22 LEU A 11 -3.806 12.581 6.760 1.00 11.11 H new ATOM 0 HD23 LEU A 11 -3.198 11.499 5.485 1.00 11.11 H new ATOM 157 N CYS A 12 -3.011 8.617 6.310 1.00 21.53 N ATOM 158 CA CYS A 12 -1.987 8.026 7.164 1.00 35.12 C ATOM 159 C CYS A 12 -0.594 8.467 6.728 1.00 45.34 C ATOM 160 O CYS A 12 -0.399 8.924 5.601 1.00 44.14 O ATOM 161 CB CYS A 12 -2.085 6.499 7.131 1.00 3.30 C ATOM 162 SG CYS A 12 -1.490 5.750 5.581 1.00 70.12 S ATOM 0 H CYS A 12 -2.663 8.973 5.420 1.00 21.53 H new ATOM 0 HA CYS A 12 -2.155 8.372 8.184 1.00 35.12 H new ATOM 0 HB2 CYS A 12 -1.511 6.091 7.963 1.00 3.30 H new ATOM 0 HB3 CYS A 12 -3.124 6.209 7.287 1.00 3.30 H new ATOM 167 N THR A 13 0.375 8.328 7.628 1.00 73.41 N ATOM 168 CA THR A 13 1.750 8.712 7.337 1.00 0.23 C ATOM 169 C THR A 13 2.708 7.552 7.581 1.00 44.05 C ATOM 170 O THR A 13 2.779 7.015 8.685 1.00 23.43 O ATOM 171 CB THR A 13 2.190 9.915 8.193 1.00 30.24 C ATOM 172 OG1 THR A 13 1.350 10.028 9.347 1.00 11.14 O ATOM 173 CG2 THR A 13 2.130 11.204 7.387 1.00 33.45 C ATOM 0 H THR A 13 0.232 7.952 8.565 1.00 73.41 H new ATOM 0 HA THR A 13 1.784 8.992 6.284 1.00 0.23 H new ATOM 0 HB THR A 13 3.220 9.751 8.509 1.00 30.24 H new ATOM 0 HG1 THR A 13 1.637 10.794 9.887 1.00 11.14 H new ATOM 0 HG21 THR A 13 2.445 12.039 8.012 1.00 33.45 H new ATOM 0 HG22 THR A 13 2.793 11.126 6.525 1.00 33.45 H new ATOM 0 HG23 THR A 13 1.109 11.372 7.045 1.00 33.45 H new ATOM 181 N MET A 14 3.445 7.171 6.542 1.00 53.12 N ATOM 182 CA MET A 14 4.401 6.075 6.644 1.00 21.14 C ATOM 183 C MET A 14 5.311 6.259 7.855 1.00 62.04 C ATOM 184 O MET A 14 5.995 7.275 7.980 1.00 64.24 O ATOM 185 CB MET A 14 5.241 5.982 5.369 1.00 22.33 C ATOM 186 CG MET A 14 4.412 5.960 4.095 1.00 21.04 C ATOM 187 SD MET A 14 4.806 4.557 3.034 1.00 21.41 S ATOM 188 CE MET A 14 5.048 5.379 1.461 1.00 32.04 C ATOM 0 H MET A 14 3.398 7.605 5.620 1.00 53.12 H new ATOM 0 HA MET A 14 3.842 5.148 6.769 1.00 21.14 H new ATOM 0 HB2 MET A 14 5.926 6.829 5.332 1.00 22.33 H new ATOM 0 HB3 MET A 14 5.852 5.080 5.411 1.00 22.33 H new ATOM 0 HG2 MET A 14 3.354 5.928 4.355 1.00 21.04 H new ATOM 0 HG3 MET A 14 4.577 6.885 3.543 1.00 21.04 H new ATOM 0 HE1 MET A 14 5.299 4.641 0.699 1.00 32.04 H new ATOM 0 HE2 MET A 14 4.132 5.897 1.176 1.00 32.04 H new ATOM 0 HE3 MET A 14 5.860 6.100 1.549 1.00 32.04 H new ATOM 198 N ASP A 15 5.314 5.271 8.743 1.00 52.21 N ATOM 199 CA ASP A 15 6.141 5.324 9.943 1.00 54.30 C ATOM 200 C ASP A 15 7.266 4.297 9.873 1.00 4.21 C ATOM 201 O ASP A 15 7.515 3.703 8.823 1.00 34.32 O ATOM 202 CB ASP A 15 5.286 5.079 11.188 1.00 45.22 C ATOM 203 CG ASP A 15 5.513 6.127 12.260 1.00 35.54 C ATOM 204 OD1 ASP A 15 6.683 6.349 12.636 1.00 71.12 O ATOM 205 OD2 ASP A 15 4.519 6.725 12.724 1.00 62.52 O ATOM 0 H ASP A 15 4.753 4.424 8.655 1.00 52.21 H new ATOM 0 HA ASP A 15 6.584 6.318 10.006 1.00 54.30 H new ATOM 0 HB2 ASP A 15 4.233 5.073 10.907 1.00 45.22 H new ATOM 0 HB3 ASP A 15 5.513 4.093 11.593 1.00 45.22 H new ATOM 210 N LEU A 16 7.945 4.094 10.997 1.00 44.04 N ATOM 211 CA LEU A 16 9.046 3.139 11.063 1.00 3.22 C ATOM 212 C LEU A 16 9.000 2.345 12.365 1.00 44.13 C ATOM 213 O LEU A 16 10.038 2.008 12.936 1.00 53.14 O ATOM 214 CB LEU A 16 10.386 3.867 10.944 1.00 65.05 C ATOM 215 CG LEU A 16 10.623 4.627 9.638 1.00 2.21 C ATOM 216 CD1 LEU A 16 10.727 6.121 9.902 1.00 54.42 C ATOM 217 CD2 LEU A 16 11.878 4.118 8.944 1.00 3.15 C ATOM 0 H LEU A 16 7.753 4.577 11.874 1.00 44.04 H new ATOM 0 HA LEU A 16 8.942 2.443 10.230 1.00 3.22 H new ATOM 0 HB2 LEU A 16 10.469 4.572 11.771 1.00 65.05 H new ATOM 0 HB3 LEU A 16 11.186 3.137 11.066 1.00 65.05 H new ATOM 0 HG LEU A 16 9.772 4.453 8.979 1.00 2.21 H new ATOM 0 HD11 LEU A 16 10.896 6.646 8.962 1.00 54.42 H new ATOM 0 HD12 LEU A 16 9.801 6.476 10.355 1.00 54.42 H new ATOM 0 HD13 LEU A 16 11.559 6.314 10.579 1.00 54.42 H new ATOM 0 HD21 LEU A 16 12.030 4.670 8.017 1.00 3.15 H new ATOM 0 HD22 LEU A 16 12.739 4.261 9.597 1.00 3.15 H new ATOM 0 HD23 LEU A 16 11.765 3.057 8.720 1.00 3.15 H new ATOM 229 N VAL A 17 7.791 2.047 12.828 1.00 55.31 N ATOM 230 CA VAL A 17 7.609 1.290 14.060 1.00 31.43 C ATOM 231 C VAL A 17 6.489 0.266 13.916 1.00 72.43 C ATOM 232 O VAL A 17 5.323 0.540 14.199 1.00 15.11 O ATOM 233 CB VAL A 17 7.291 2.217 15.248 1.00 43.41 C ATOM 234 CG1 VAL A 17 7.091 1.408 16.520 1.00 64.51 C ATOM 235 CG2 VAL A 17 8.396 3.247 15.430 1.00 64.23 C ATOM 0 H VAL A 17 6.922 2.319 12.368 1.00 55.31 H new ATOM 0 HA VAL A 17 8.549 0.773 14.254 1.00 31.43 H new ATOM 0 HB VAL A 17 6.363 2.747 15.034 1.00 43.41 H new ATOM 0 HG11 VAL A 17 6.867 2.081 17.348 1.00 64.51 H new ATOM 0 HG12 VAL A 17 6.262 0.713 16.383 1.00 64.51 H new ATOM 0 HG13 VAL A 17 8.000 0.849 16.742 1.00 64.51 H new ATOM 0 HG21 VAL A 17 8.155 3.894 16.274 1.00 64.23 H new ATOM 0 HG22 VAL A 17 9.340 2.737 15.621 1.00 64.23 H new ATOM 0 HG23 VAL A 17 8.485 3.849 14.525 1.00 64.23 H new ATOM 245 N PRO A 18 6.849 -0.945 13.464 1.00 34.24 N ATOM 246 CA PRO A 18 5.888 -2.036 13.273 1.00 64.12 C ATOM 247 C PRO A 18 5.356 -2.579 14.595 1.00 43.13 C ATOM 248 O PRO A 18 5.894 -2.280 15.662 1.00 51.04 O ATOM 249 CB PRO A 18 6.707 -3.106 12.546 1.00 23.04 C ATOM 250 CG PRO A 18 8.119 -2.833 12.938 1.00 73.25 C ATOM 251 CD PRO A 18 8.221 -1.343 13.107 1.00 53.40 C ATOM 0 HA PRO A 18 5.004 -1.710 12.725 1.00 64.12 H new ATOM 0 HB2 PRO A 18 6.400 -4.109 12.843 1.00 23.04 H new ATOM 0 HB3 PRO A 18 6.576 -3.039 11.466 1.00 23.04 H new ATOM 0 HG2 PRO A 18 8.374 -3.349 13.864 1.00 73.25 H new ATOM 0 HG3 PRO A 18 8.811 -3.187 12.174 1.00 73.25 H new ATOM 0 HD2 PRO A 18 8.933 -1.075 13.888 1.00 53.40 H new ATOM 0 HD3 PRO A 18 8.555 -0.857 12.190 1.00 53.40 H new ATOM 259 N HIS A 19 4.297 -3.379 14.518 1.00 42.55 N ATOM 260 CA HIS A 19 3.693 -3.964 15.709 1.00 71.21 C ATOM 261 C HIS A 19 2.803 -5.147 15.341 1.00 72.41 C ATOM 262 O HIS A 19 2.633 -5.468 14.164 1.00 12.51 O ATOM 263 CB HIS A 19 2.878 -2.913 16.463 1.00 51.35 C ATOM 264 CG HIS A 19 3.664 -2.181 17.507 1.00 53.15 C ATOM 265 ND1 HIS A 19 4.645 -2.780 18.268 1.00 60.14 N ATOM 266 CD2 HIS A 19 3.610 -0.891 17.913 1.00 53.11 C ATOM 267 CE1 HIS A 19 5.159 -1.891 19.098 1.00 4.12 C ATOM 268 NE2 HIS A 19 4.549 -0.736 18.903 1.00 72.12 N ATOM 0 H HIS A 19 3.840 -3.637 13.643 1.00 42.55 H new ATOM 0 HA HIS A 19 4.495 -4.322 16.354 1.00 71.21 H new ATOM 0 HB2 HIS A 19 2.480 -2.193 15.748 1.00 51.35 H new ATOM 0 HB3 HIS A 19 2.024 -3.398 16.936 1.00 51.35 H new ATOM 0 HD2 HIS A 19 2.951 -0.126 17.530 1.00 53.11 H new ATOM 0 HE1 HIS A 19 5.945 -2.077 19.815 1.00 4.12 H new ATOM 0 HE2 HIS A 19 4.744 0.130 19.406 1.00 72.12 H new ATOM 276 N CYS A 20 2.237 -5.794 16.355 1.00 64.02 N ATOM 277 CA CYS A 20 1.366 -6.943 16.139 1.00 12.41 C ATOM 278 C CYS A 20 -0.102 -6.534 16.217 1.00 13.50 C ATOM 279 O CYS A 20 -0.567 -6.041 17.245 1.00 32.44 O ATOM 280 CB CYS A 20 1.658 -8.032 17.172 1.00 24.52 C ATOM 281 SG CYS A 20 3.432 -8.294 17.495 1.00 61.55 S ATOM 0 H CYS A 20 2.366 -5.542 17.335 1.00 64.02 H new ATOM 0 HA CYS A 20 1.564 -7.335 15.141 1.00 12.41 H new ATOM 0 HB2 CYS A 20 1.164 -7.772 18.108 1.00 24.52 H new ATOM 0 HB3 CYS A 20 1.220 -8.969 16.830 1.00 24.52 H new ATOM 286 N PHE A 21 -0.827 -6.741 15.123 1.00 54.02 N ATOM 287 CA PHE A 21 -2.243 -6.394 15.066 1.00 5.52 C ATOM 288 C PHE A 21 -3.102 -7.642 14.892 1.00 55.14 C ATOM 289 O PHE A 21 -2.610 -8.698 14.491 1.00 15.30 O ATOM 290 CB PHE A 21 -2.504 -5.416 13.919 1.00 41.23 C ATOM 291 CG PHE A 21 -2.633 -6.084 12.580 1.00 53.13 C ATOM 292 CD1 PHE A 21 -3.867 -6.520 12.124 1.00 12.44 C ATOM 293 CD2 PHE A 21 -1.521 -6.277 11.777 1.00 43.35 C ATOM 294 CE1 PHE A 21 -3.990 -7.134 10.892 1.00 22.55 C ATOM 295 CE2 PHE A 21 -1.637 -6.890 10.544 1.00 73.43 C ATOM 296 CZ PHE A 21 -2.873 -7.321 10.102 1.00 51.03 C ATOM 0 H PHE A 21 -0.458 -7.147 14.263 1.00 54.02 H new ATOM 0 HA PHE A 21 -2.513 -5.918 16.008 1.00 5.52 H new ATOM 0 HB2 PHE A 21 -3.417 -4.859 14.128 1.00 41.23 H new ATOM 0 HB3 PHE A 21 -1.691 -4.691 13.878 1.00 41.23 H new ATOM 0 HD1 PHE A 21 -4.743 -6.378 12.739 1.00 12.44 H new ATOM 0 HD2 PHE A 21 -0.552 -5.944 12.119 1.00 43.35 H new ATOM 0 HE1 PHE A 21 -4.958 -7.467 10.548 1.00 22.55 H new ATOM 0 HE2 PHE A 21 -0.762 -7.032 9.927 1.00 73.43 H new ATOM 0 HZ PHE A 21 -2.965 -7.803 9.140 1.00 51.03 H new ATOM 306 N LEU A 22 -4.389 -7.514 15.195 1.00 13.54 N ATOM 307 CA LEU A 22 -5.319 -8.631 15.073 1.00 14.30 C ATOM 308 C LEU A 22 -6.346 -8.367 13.976 1.00 63.11 C ATOM 309 O LEU A 22 -6.955 -7.299 13.926 1.00 64.34 O ATOM 310 CB LEU A 22 -6.031 -8.876 16.405 1.00 51.43 C ATOM 311 CG LEU A 22 -5.863 -10.270 17.009 1.00 4.03 C ATOM 312 CD1 LEU A 22 -5.503 -10.173 18.484 1.00 40.43 C ATOM 313 CD2 LEU A 22 -7.131 -11.090 16.821 1.00 43.23 C ATOM 0 H LEU A 22 -4.812 -6.647 15.527 1.00 13.54 H new ATOM 0 HA LEU A 22 -4.748 -9.520 14.805 1.00 14.30 H new ATOM 0 HB2 LEU A 22 -5.671 -8.143 17.127 1.00 51.43 H new ATOM 0 HB3 LEU A 22 -7.096 -8.688 16.265 1.00 51.43 H new ATOM 0 HG LEU A 22 -5.048 -10.774 16.489 1.00 4.03 H new ATOM 0 HD11 LEU A 22 -5.387 -11.175 18.897 1.00 40.43 H new ATOM 0 HD12 LEU A 22 -4.567 -9.625 18.595 1.00 40.43 H new ATOM 0 HD13 LEU A 22 -6.296 -9.650 19.018 1.00 40.43 H new ATOM 0 HD21 LEU A 22 -6.993 -12.079 17.257 1.00 43.23 H new ATOM 0 HD22 LEU A 22 -7.964 -10.589 17.314 1.00 43.23 H new ATOM 0 HD23 LEU A 22 -7.346 -11.189 15.757 1.00 43.23 H new ATOM 325 N ASN A 23 -6.533 -9.349 13.100 1.00 54.10 N ATOM 326 CA ASN A 23 -7.488 -9.224 12.004 1.00 3.42 C ATOM 327 C ASN A 23 -8.628 -10.225 12.159 1.00 71.32 C ATOM 328 O ASN A 23 -8.422 -11.390 12.501 1.00 14.24 O ATOM 329 CB ASN A 23 -6.785 -9.437 10.662 1.00 53.32 C ATOM 330 CG ASN A 23 -7.269 -8.472 9.596 1.00 12.15 C ATOM 331 OD1 ASN A 23 -7.622 -8.878 8.489 1.00 24.31 O ATOM 332 ND2 ASN A 23 -7.288 -7.186 9.928 1.00 71.14 N ATOM 0 H ASN A 23 -6.036 -10.240 13.127 1.00 54.10 H new ATOM 0 HA ASN A 23 -7.906 -8.218 12.032 1.00 3.42 H new ATOM 0 HB2 ASN A 23 -5.710 -9.318 10.795 1.00 53.32 H new ATOM 0 HB3 ASN A 23 -6.953 -10.460 10.325 1.00 53.32 H new ATOM 0 HD21 ASN A 23 -7.604 -6.490 9.253 1.00 71.14 H new ATOM 0 HD22 ASN A 23 -6.986 -6.895 10.858 1.00 71.14 H new ATOM 339 N PRO A 24 -9.860 -9.763 11.900 1.00 74.41 N ATOM 340 CA PRO A 24 -11.058 -10.603 12.002 1.00 10.53 C ATOM 341 C PRO A 24 -11.119 -11.662 10.907 1.00 1.03 C ATOM 342 O PRO A 24 -11.854 -12.642 11.020 1.00 20.25 O ATOM 343 CB PRO A 24 -12.206 -9.603 11.843 1.00 13.24 C ATOM 344 CG PRO A 24 -11.621 -8.474 11.067 1.00 0.24 C ATOM 345 CD PRO A 24 -10.180 -8.386 11.487 1.00 65.53 C ATOM 0 HA PRO A 24 -11.086 -11.161 12.938 1.00 10.53 H new ATOM 0 HB2 PRO A 24 -13.050 -10.050 11.317 1.00 13.24 H new ATOM 0 HB3 PRO A 24 -12.576 -9.268 12.812 1.00 13.24 H new ATOM 0 HG2 PRO A 24 -11.705 -8.652 9.995 1.00 0.24 H new ATOM 0 HG3 PRO A 24 -12.146 -7.542 11.277 1.00 0.24 H new ATOM 0 HD2 PRO A 24 -9.542 -8.054 10.668 1.00 65.53 H new ATOM 0 HD3 PRO A 24 -10.042 -7.679 12.305 1.00 65.53 H new ATOM 353 N GLU A 25 -10.341 -11.458 9.849 1.00 52.34 N ATOM 354 CA GLU A 25 -10.308 -12.397 8.733 1.00 12.44 C ATOM 355 C GLU A 25 -9.000 -13.182 8.722 1.00 43.45 C ATOM 356 O GLU A 25 -8.826 -14.111 7.932 1.00 14.44 O ATOM 357 CB GLU A 25 -10.482 -11.654 7.407 1.00 11.31 C ATOM 358 CG GLU A 25 -9.322 -10.732 7.069 1.00 71.52 C ATOM 359 CD GLU A 25 -8.756 -10.991 5.686 1.00 23.02 C ATOM 360 OE1 GLU A 25 -9.520 -11.436 4.805 1.00 72.20 O ATOM 361 OE2 GLU A 25 -7.547 -10.748 5.486 1.00 52.42 O ATOM 0 H GLU A 25 -9.726 -10.652 9.741 1.00 52.34 H new ATOM 0 HA GLU A 25 -11.132 -13.100 8.858 1.00 12.44 H new ATOM 0 HB2 GLU A 25 -10.602 -12.382 6.605 1.00 11.31 H new ATOM 0 HB3 GLU A 25 -11.401 -11.069 7.446 1.00 11.31 H new ATOM 0 HG2 GLU A 25 -9.655 -9.696 7.133 1.00 71.52 H new ATOM 0 HG3 GLU A 25 -8.533 -10.860 7.810 1.00 71.52 H new ATOM 368 N LYS A 26 -8.080 -12.801 9.602 1.00 53.20 N ATOM 369 CA LYS A 26 -6.787 -13.468 9.695 1.00 0.52 C ATOM 370 C LYS A 26 -6.409 -13.720 11.151 1.00 3.12 C ATOM 371 O LYS A 26 -6.400 -14.861 11.612 1.00 42.24 O ATOM 372 CB LYS A 26 -5.706 -12.625 9.015 1.00 65.11 C ATOM 373 CG LYS A 26 -6.174 -11.950 7.738 1.00 52.04 C ATOM 374 CD LYS A 26 -5.083 -11.939 6.680 1.00 74.52 C ATOM 375 CE LYS A 26 -5.245 -13.093 5.701 1.00 1.43 C ATOM 376 NZ LYS A 26 -3.934 -13.693 5.330 1.00 5.03 N ATOM 0 H LYS A 26 -8.206 -12.033 10.261 1.00 53.20 H new ATOM 0 HA LYS A 26 -6.864 -14.429 9.186 1.00 0.52 H new ATOM 0 HB2 LYS A 26 -5.359 -11.863 9.713 1.00 65.11 H new ATOM 0 HB3 LYS A 26 -4.851 -13.261 8.787 1.00 65.11 H new ATOM 0 HG2 LYS A 26 -7.051 -12.469 7.352 1.00 52.04 H new ATOM 0 HG3 LYS A 26 -6.480 -10.927 7.957 1.00 52.04 H new ATOM 0 HD2 LYS A 26 -5.110 -10.994 6.138 1.00 74.52 H new ATOM 0 HD3 LYS A 26 -4.107 -12.003 7.161 1.00 74.52 H new ATOM 0 HE2 LYS A 26 -5.882 -13.858 6.144 1.00 1.43 H new ATOM 0 HE3 LYS A 26 -5.750 -12.739 4.802 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 -4.087 -14.475 4.662 1.00 5.03 H new ATOM 0 HZ2 LYS A 26 -3.335 -12.969 4.884 1.00 5.03 H new ATOM 0 HZ3 LYS A 26 -3.463 -14.054 6.184 1.00 5.03 H new ATOM 390 N GLY A 27 -6.098 -12.647 11.872 1.00 2.30 N ATOM 391 CA GLY A 27 -5.725 -12.774 13.269 1.00 45.23 C ATOM 392 C GLY A 27 -4.457 -12.013 13.601 1.00 5.24 C ATOM 393 O GLY A 27 -4.230 -10.917 13.088 1.00 64.05 O ATOM 0 H GLY A 27 -6.098 -11.692 11.514 1.00 2.30 H new ATOM 0 HA2 GLY A 27 -6.539 -12.408 13.894 1.00 45.23 H new ATOM 0 HA3 GLY A 27 -5.587 -13.828 13.511 1.00 45.23 H new ATOM 397 N ILE A 28 -3.629 -12.593 14.464 1.00 33.12 N ATOM 398 CA ILE A 28 -2.378 -11.962 14.865 1.00 52.20 C ATOM 399 C ILE A 28 -1.416 -11.851 13.687 1.00 54.31 C ATOM 400 O ILE A 28 -1.079 -12.849 13.051 1.00 62.13 O ATOM 401 CB ILE A 28 -1.692 -12.743 16.001 1.00 12.13 C ATOM 402 CG1 ILE A 28 -0.318 -12.143 16.305 1.00 42.22 C ATOM 403 CG2 ILE A 28 -1.564 -14.213 15.631 1.00 32.04 C ATOM 404 CD1 ILE A 28 0.821 -12.859 15.613 1.00 74.31 C ATOM 0 H ILE A 28 -3.802 -13.499 14.899 1.00 33.12 H new ATOM 0 HA ILE A 28 -2.629 -10.963 15.222 1.00 52.20 H new ATOM 0 HB ILE A 28 -2.307 -12.666 16.898 1.00 12.13 H new ATOM 0 HG12 ILE A 28 -0.314 -11.095 16.005 1.00 42.22 H new ATOM 0 HG13 ILE A 28 -0.150 -12.167 17.382 1.00 42.22 H new ATOM 0 HG21 ILE A 28 -1.077 -14.752 16.444 1.00 32.04 H new ATOM 0 HG22 ILE A 28 -2.555 -14.633 15.460 1.00 32.04 H new ATOM 0 HG23 ILE A 28 -0.968 -14.309 14.724 1.00 32.04 H new ATOM 0 HD11 ILE A 28 1.764 -12.380 15.874 1.00 74.31 H new ATOM 0 HD12 ILE A 28 0.843 -13.901 15.932 1.00 74.31 H new ATOM 0 HD13 ILE A 28 0.677 -12.813 14.533 1.00 74.31 H new ATOM 416 N VAL A 29 -0.977 -10.629 13.402 1.00 4.01 N ATOM 417 CA VAL A 29 -0.051 -10.387 12.302 1.00 3.22 C ATOM 418 C VAL A 29 0.805 -9.153 12.566 1.00 53.44 C ATOM 419 O VAL A 29 0.307 -8.127 13.030 1.00 4.14 O ATOM 420 CB VAL A 29 -0.799 -10.204 10.968 1.00 31.15 C ATOM 421 CG1 VAL A 29 0.169 -9.812 9.862 1.00 15.44 C ATOM 422 CG2 VAL A 29 -1.553 -11.474 10.603 1.00 51.32 C ATOM 0 H VAL A 29 -1.248 -9.792 13.918 1.00 4.01 H new ATOM 0 HA VAL A 29 0.593 -11.264 12.231 1.00 3.22 H new ATOM 0 HB VAL A 29 -1.524 -9.399 11.085 1.00 31.15 H new ATOM 0 HG11 VAL A 29 -0.378 -9.687 8.927 1.00 15.44 H new ATOM 0 HG12 VAL A 29 0.660 -8.874 10.123 1.00 15.44 H new ATOM 0 HG13 VAL A 29 0.920 -10.593 9.742 1.00 15.44 H new ATOM 0 HG21 VAL A 29 -2.076 -11.328 9.658 1.00 51.32 H new ATOM 0 HG22 VAL A 29 -0.848 -12.300 10.504 1.00 51.32 H new ATOM 0 HG23 VAL A 29 -2.276 -11.706 11.385 1.00 51.32 H new ATOM 432 N VAL A 30 2.095 -9.259 12.265 1.00 42.42 N ATOM 433 CA VAL A 30 3.021 -8.151 12.467 1.00 11.53 C ATOM 434 C VAL A 30 3.193 -7.338 11.189 1.00 3.10 C ATOM 435 O VAL A 30 3.424 -7.892 10.114 1.00 22.34 O ATOM 436 CB VAL A 30 4.401 -8.650 12.935 1.00 33.20 C ATOM 437 CG1 VAL A 30 5.271 -7.482 13.373 1.00 23.42 C ATOM 438 CG2 VAL A 30 4.247 -9.663 14.060 1.00 40.22 C ATOM 0 H VAL A 30 2.523 -10.101 11.880 1.00 42.42 H new ATOM 0 HA VAL A 30 2.591 -7.517 13.242 1.00 11.53 H new ATOM 0 HB VAL A 30 4.893 -9.144 12.097 1.00 33.20 H new ATOM 0 HG11 VAL A 30 6.242 -7.854 13.700 1.00 23.42 H new ATOM 0 HG12 VAL A 30 5.408 -6.797 12.537 1.00 23.42 H new ATOM 0 HG13 VAL A 30 4.787 -6.957 14.197 1.00 23.42 H new ATOM 0 HG21 VAL A 30 5.232 -10.005 14.379 1.00 40.22 H new ATOM 0 HG22 VAL A 30 3.735 -9.197 14.902 1.00 40.22 H new ATOM 0 HG23 VAL A 30 3.664 -10.514 13.706 1.00 40.22 H new ATOM 448 N VAL A 31 3.080 -6.019 11.313 1.00 61.22 N ATOM 449 CA VAL A 31 3.225 -5.129 10.167 1.00 1.45 C ATOM 450 C VAL A 31 3.791 -3.777 10.590 1.00 34.42 C ATOM 451 O VAL A 31 3.945 -3.502 11.780 1.00 14.54 O ATOM 452 CB VAL A 31 1.878 -4.908 9.454 1.00 61.53 C ATOM 453 CG1 VAL A 31 1.398 -6.200 8.809 1.00 40.32 C ATOM 454 CG2 VAL A 31 0.841 -4.372 10.428 1.00 13.32 C ATOM 0 H VAL A 31 2.889 -5.544 12.195 1.00 61.22 H new ATOM 0 HA VAL A 31 3.918 -5.611 9.477 1.00 1.45 H new ATOM 0 HB VAL A 31 2.020 -4.167 8.667 1.00 61.53 H new ATOM 0 HG11 VAL A 31 0.445 -6.025 8.310 1.00 40.32 H new ATOM 0 HG12 VAL A 31 2.134 -6.537 8.079 1.00 40.32 H new ATOM 0 HG13 VAL A 31 1.271 -6.964 9.576 1.00 40.32 H new ATOM 0 HG21 VAL A 31 -0.104 -4.222 9.907 1.00 13.32 H new ATOM 0 HG22 VAL A 31 0.699 -5.087 11.238 1.00 13.32 H new ATOM 0 HG23 VAL A 31 1.184 -3.422 10.838 1.00 13.32 H new ATOM 464 N HIS A 32 4.098 -2.937 9.607 1.00 23.12 N ATOM 465 CA HIS A 32 4.646 -1.613 9.877 1.00 2.41 C ATOM 466 C HIS A 32 3.535 -0.624 10.218 1.00 61.12 C ATOM 467 O HIS A 32 2.438 -0.694 9.666 1.00 34.34 O ATOM 468 CB HIS A 32 5.440 -1.110 8.671 1.00 75.15 C ATOM 469 CG HIS A 32 4.583 -0.775 7.488 1.00 4.23 C ATOM 470 ND1 HIS A 32 4.235 -1.698 6.525 1.00 22.11 N ATOM 471 CD2 HIS A 32 4.003 0.390 7.117 1.00 0.55 C ATOM 472 CE1 HIS A 32 3.479 -1.115 5.612 1.00 3.10 C ATOM 473 NE2 HIS A 32 3.323 0.153 5.948 1.00 30.24 N ATOM 0 H HIS A 32 3.977 -3.150 8.617 1.00 23.12 H new ATOM 0 HA HIS A 32 5.314 -1.692 10.735 1.00 2.41 H new ATOM 0 HB2 HIS A 32 6.006 -0.225 8.962 1.00 75.15 H new ATOM 0 HB3 HIS A 32 6.165 -1.870 8.381 1.00 75.15 H new ATOM 0 HD2 HIS A 32 4.064 1.331 7.643 1.00 0.55 H new ATOM 0 HE1 HIS A 32 3.060 -1.594 4.739 1.00 3.10 H new ATOM 0 HE2 HIS A 32 2.785 0.843 5.424 1.00 30.24 H new ATOM 481 N GLY A 33 3.828 0.297 11.131 1.00 20.34 N ATOM 482 CA GLY A 33 2.843 1.285 11.530 1.00 5.34 C ATOM 483 C GLY A 33 2.499 2.246 10.409 1.00 31.43 C ATOM 484 O GLY A 33 2.476 1.864 9.240 1.00 21.52 O ATOM 0 H GLY A 33 4.730 0.376 11.601 1.00 20.34 H new ATOM 0 HA2 GLY A 33 1.937 0.777 11.860 1.00 5.34 H new ATOM 0 HA3 GLY A 33 3.222 1.848 12.383 1.00 5.34 H new ATOM 488 N GLY A 34 2.228 3.497 10.767 1.00 41.55 N ATOM 489 CA GLY A 34 1.885 4.495 9.770 1.00 14.44 C ATOM 490 C GLY A 34 0.454 4.363 9.286 1.00 23.12 C ATOM 491 O GLY A 34 -0.427 5.105 9.720 1.00 52.31 O ATOM 0 H GLY A 34 2.240 3.837 11.728 1.00 41.55 H new ATOM 0 HA2 GLY A 34 2.033 5.490 10.190 1.00 14.44 H new ATOM 0 HA3 GLY A 34 2.562 4.404 8.921 1.00 14.44 H new ATOM 495 N CYS A 35 0.222 3.416 8.383 1.00 3.03 N ATOM 496 CA CYS A 35 -1.110 3.189 7.837 1.00 13.42 C ATOM 497 C CYS A 35 -1.799 2.027 8.547 1.00 65.11 C ATOM 498 O CYS A 35 -2.981 2.101 8.878 1.00 54.02 O ATOM 499 CB CYS A 35 -1.028 2.908 6.336 1.00 61.13 C ATOM 500 SG CYS A 35 -2.160 3.917 5.327 1.00 74.13 S ATOM 0 H CYS A 35 0.940 2.793 8.014 1.00 3.03 H new ATOM 0 HA CYS A 35 -1.700 4.091 7.999 1.00 13.42 H new ATOM 0 HB2 CYS A 35 -0.006 3.082 6.000 1.00 61.13 H new ATOM 0 HB3 CYS A 35 -1.245 1.854 6.162 1.00 61.13 H new ATOM 505 N ALA A 36 -1.049 0.954 8.777 1.00 5.23 N ATOM 506 CA ALA A 36 -1.585 -0.223 9.449 1.00 2.23 C ATOM 507 C ALA A 36 -1.990 0.101 10.883 1.00 22.44 C ATOM 508 O ALA A 36 -2.944 -0.470 11.414 1.00 62.12 O ATOM 509 CB ALA A 36 -0.566 -1.353 9.429 1.00 42.54 C ATOM 0 H ALA A 36 -0.068 0.876 8.508 1.00 5.23 H new ATOM 0 HA ALA A 36 -2.477 -0.544 8.910 1.00 2.23 H new ATOM 0 HB1 ALA A 36 -0.980 -2.225 9.934 1.00 42.54 H new ATOM 0 HB2 ALA A 36 -0.328 -1.610 8.397 1.00 42.54 H new ATOM 0 HB3 ALA A 36 0.342 -1.034 9.941 1.00 42.54 H new ATOM 515 N LEU A 37 -1.259 1.018 11.507 1.00 51.43 N ATOM 516 CA LEU A 37 -1.542 1.418 12.881 1.00 20.31 C ATOM 517 C LEU A 37 -2.740 2.361 12.939 1.00 64.53 C ATOM 518 O LEU A 37 -3.602 2.233 13.808 1.00 62.41 O ATOM 519 CB LEU A 37 -0.317 2.093 13.499 1.00 25.03 C ATOM 520 CG LEU A 37 -0.332 2.250 15.020 1.00 33.32 C ATOM 521 CD1 LEU A 37 -0.358 0.888 15.697 1.00 74.12 C ATOM 522 CD2 LEU A 37 0.871 3.056 15.486 1.00 65.32 C ATOM 0 H LEU A 37 -0.466 1.499 11.083 1.00 51.43 H new ATOM 0 HA LEU A 37 -1.782 0.521 13.452 1.00 20.31 H new ATOM 0 HB2 LEU A 37 0.567 1.519 13.222 1.00 25.03 H new ATOM 0 HB3 LEU A 37 -0.208 3.082 13.053 1.00 25.03 H new ATOM 0 HG LEU A 37 -1.236 2.790 15.301 1.00 33.32 H new ATOM 0 HD11 LEU A 37 -0.368 1.020 16.779 1.00 74.12 H new ATOM 0 HD12 LEU A 37 -1.252 0.346 15.389 1.00 74.12 H new ATOM 0 HD13 LEU A 37 0.528 0.322 15.409 1.00 74.12 H new ATOM 0 HD21 LEU A 37 0.843 3.157 16.571 1.00 65.32 H new ATOM 0 HD22 LEU A 37 1.788 2.544 15.193 1.00 65.32 H new ATOM 0 HD23 LEU A 37 0.846 4.045 15.029 1.00 65.32 H new ATOM 534 N SER A 38 -2.787 3.306 12.006 1.00 53.13 N ATOM 535 CA SER A 38 -3.879 4.272 11.951 1.00 25.31 C ATOM 536 C SER A 38 -5.195 3.585 11.601 1.00 30.44 C ATOM 537 O SER A 38 -6.250 3.928 12.136 1.00 23.31 O ATOM 538 CB SER A 38 -3.571 5.363 10.924 1.00 71.01 C ATOM 539 OG SER A 38 -3.718 6.653 11.491 1.00 2.31 O ATOM 0 H SER A 38 -2.082 3.424 11.278 1.00 53.13 H new ATOM 0 HA SER A 38 -3.978 4.728 12.936 1.00 25.31 H new ATOM 0 HB2 SER A 38 -2.554 5.240 10.552 1.00 71.01 H new ATOM 0 HB3 SER A 38 -4.238 5.260 10.068 1.00 71.01 H new ATOM 0 HG SER A 38 -3.514 7.333 10.815 1.00 2.31 H new ATOM 545 N LYS A 39 -5.126 2.611 10.699 1.00 3.44 N ATOM 546 CA LYS A 39 -6.310 1.873 10.277 1.00 10.20 C ATOM 547 C LYS A 39 -6.703 0.833 11.321 1.00 75.33 C ATOM 548 O LYS A 39 -7.883 0.522 11.487 1.00 31.31 O ATOM 549 CB LYS A 39 -6.058 1.191 8.931 1.00 64.42 C ATOM 550 CG LYS A 39 -6.356 2.077 7.734 1.00 33.10 C ATOM 551 CD LYS A 39 -6.426 1.272 6.447 1.00 30.43 C ATOM 552 CE LYS A 39 -5.038 0.943 5.919 1.00 1.34 C ATOM 553 NZ LYS A 39 -5.094 0.264 4.595 1.00 33.04 N ATOM 0 H LYS A 39 -4.261 2.315 10.246 1.00 3.44 H new ATOM 0 HA LYS A 39 -7.131 2.582 10.169 1.00 10.20 H new ATOM 0 HB2 LYS A 39 -5.017 0.871 8.885 1.00 64.42 H new ATOM 0 HB3 LYS A 39 -6.671 0.292 8.868 1.00 64.42 H new ATOM 0 HG2 LYS A 39 -7.301 2.596 7.891 1.00 33.10 H new ATOM 0 HG3 LYS A 39 -5.584 2.841 7.645 1.00 33.10 H new ATOM 0 HD2 LYS A 39 -6.977 0.349 6.624 1.00 30.43 H new ATOM 0 HD3 LYS A 39 -6.979 1.834 5.694 1.00 30.43 H new ATOM 0 HE2 LYS A 39 -4.456 1.860 5.832 1.00 1.34 H new ATOM 0 HE3 LYS A 39 -4.520 0.303 6.633 1.00 1.34 H new ATOM 0 HZ1 LYS A 39 -4.575 -0.636 4.644 1.00 33.04 H new ATOM 0 HZ2 LYS A 39 -6.085 0.079 4.342 1.00 33.04 H new ATOM 0 HZ3 LYS A 39 -4.661 0.875 3.873 1.00 33.04 H new ATOM 567 N TYR A 40 -5.709 0.299 12.022 1.00 51.35 N ATOM 568 CA TYR A 40 -5.952 -0.707 13.048 1.00 3.15 C ATOM 569 C TYR A 40 -6.977 -0.212 14.064 1.00 21.34 C ATOM 570 O TYR A 40 -7.826 -0.973 14.529 1.00 21.30 O ATOM 571 CB TYR A 40 -4.646 -1.066 13.759 1.00 64.12 C ATOM 572 CG TYR A 40 -4.841 -1.925 14.987 1.00 20.55 C ATOM 573 CD1 TYR A 40 -5.256 -3.247 14.876 1.00 41.10 C ATOM 574 CD2 TYR A 40 -4.612 -1.416 16.260 1.00 62.15 C ATOM 575 CE1 TYR A 40 -5.436 -4.036 15.996 1.00 55.24 C ATOM 576 CE2 TYR A 40 -4.788 -2.198 17.385 1.00 54.04 C ATOM 577 CZ TYR A 40 -5.201 -3.507 17.248 1.00 40.04 C ATOM 578 OH TYR A 40 -5.379 -4.289 18.366 1.00 54.31 O ATOM 0 H TYR A 40 -4.727 0.546 11.898 1.00 51.35 H new ATOM 0 HA TYR A 40 -6.350 -1.597 12.561 1.00 3.15 H new ATOM 0 HB2 TYR A 40 -3.994 -1.589 13.060 1.00 64.12 H new ATOM 0 HB3 TYR A 40 -4.134 -0.147 14.046 1.00 64.12 H new ATOM 0 HD1 TYR A 40 -5.441 -3.665 13.897 1.00 41.10 H new ATOM 0 HD2 TYR A 40 -4.291 -0.391 16.372 1.00 62.15 H new ATOM 0 HE1 TYR A 40 -5.759 -5.061 15.892 1.00 55.24 H new ATOM 0 HE2 TYR A 40 -4.603 -1.787 18.366 1.00 54.04 H new ATOM 0 HH TYR A 40 -4.679 -4.974 18.401 1.00 54.31 H new ATOM 588 N LYS A 41 -6.892 1.069 14.405 1.00 42.21 N ATOM 589 CA LYS A 41 -7.812 1.669 15.364 1.00 44.30 C ATOM 590 C LYS A 41 -9.206 1.815 14.763 1.00 42.13 C ATOM 591 O LYS A 41 -10.202 1.867 15.485 1.00 71.34 O ATOM 592 CB LYS A 41 -7.292 3.037 15.812 1.00 14.25 C ATOM 593 CG LYS A 41 -6.081 2.959 16.726 1.00 72.45 C ATOM 594 CD LYS A 41 -6.184 3.947 17.875 1.00 33.11 C ATOM 595 CE LYS A 41 -4.876 4.044 18.646 1.00 55.25 C ATOM 596 NZ LYS A 41 -4.643 5.418 19.170 1.00 3.13 N ATOM 0 H LYS A 41 -6.195 1.713 14.031 1.00 42.21 H new ATOM 0 HA LYS A 41 -7.877 1.010 16.230 1.00 44.30 H new ATOM 0 HB2 LYS A 41 -7.034 3.625 14.931 1.00 14.25 H new ATOM 0 HB3 LYS A 41 -8.092 3.569 16.327 1.00 14.25 H new ATOM 0 HG2 LYS A 41 -5.988 1.948 17.122 1.00 72.45 H new ATOM 0 HG3 LYS A 41 -5.177 3.161 16.151 1.00 72.45 H new ATOM 0 HD2 LYS A 41 -6.453 4.930 17.488 1.00 33.11 H new ATOM 0 HD3 LYS A 41 -6.983 3.640 18.550 1.00 33.11 H new ATOM 0 HE2 LYS A 41 -4.890 3.336 19.475 1.00 55.25 H new ATOM 0 HE3 LYS A 41 -4.049 3.758 17.996 1.00 55.25 H new ATOM 0 HZ1 LYS A 41 -3.742 5.443 19.689 1.00 3.13 H new ATOM 0 HZ2 LYS A 41 -4.605 6.090 18.377 1.00 3.13 H new ATOM 0 HZ3 LYS A 41 -5.419 5.682 19.810 1.00 3.13 H new ATOM 610 N CYS A 42 -9.270 1.880 13.437 1.00 23.50 N ATOM 611 CA CYS A 42 -10.542 2.018 12.738 1.00 4.21 C ATOM 612 C CYS A 42 -11.234 0.666 12.594 1.00 24.34 C ATOM 613 O CYS A 42 -12.408 0.520 12.933 1.00 25.54 O ATOM 614 CB CYS A 42 -10.324 2.641 11.358 1.00 44.03 C ATOM 615 SG CYS A 42 -11.426 1.985 10.064 1.00 44.33 S ATOM 0 H CYS A 42 -8.455 1.839 12.825 1.00 23.50 H new ATOM 0 HA CYS A 42 -11.183 2.673 13.328 1.00 4.21 H new ATOM 0 HB2 CYS A 42 -10.468 3.719 11.431 1.00 44.03 H new ATOM 0 HB3 CYS A 42 -9.289 2.477 11.057 1.00 44.03 H new ATOM 620 N GLN A 43 -10.497 -0.319 12.090 1.00 0.00 N ATOM 621 CA GLN A 43 -11.040 -1.659 11.901 1.00 10.03 C ATOM 622 C GLN A 43 -11.429 -2.282 13.238 1.00 62.00 C ATOM 623 O GLN A 43 -12.508 -2.856 13.376 1.00 71.05 O ATOM 624 CB GLN A 43 -10.021 -2.549 11.187 1.00 33.13 C ATOM 625 CG GLN A 43 -8.616 -2.443 11.757 1.00 20.31 C ATOM 626 CD GLN A 43 -8.135 -3.744 12.369 1.00 31.13 C ATOM 627 OE1 GLN A 43 -7.758 -3.790 13.541 1.00 72.43 O ATOM 628 NE2 GLN A 43 -8.146 -4.811 11.578 1.00 4.42 N ATOM 0 H GLN A 43 -9.523 -0.214 11.805 1.00 0.00 H new ATOM 0 HA GLN A 43 -11.935 -1.578 11.285 1.00 10.03 H new ATOM 0 HB2 GLN A 43 -10.351 -3.586 11.247 1.00 33.13 H new ATOM 0 HB3 GLN A 43 -9.996 -2.283 10.130 1.00 33.13 H new ATOM 0 HG2 GLN A 43 -7.929 -2.142 10.966 1.00 20.31 H new ATOM 0 HG3 GLN A 43 -8.593 -1.659 12.514 1.00 20.31 H new ATOM 0 HE21 GLN A 43 -8.466 -4.727 10.613 1.00 4.42 H new ATOM 0 HE22 GLN A 43 -7.834 -5.714 11.935 1.00 4.42 H new ATOM 637 N ASN A 44 -10.541 -2.165 14.220 1.00 12.13 N ATOM 638 CA ASN A 44 -10.791 -2.718 15.546 1.00 14.24 C ATOM 639 C ASN A 44 -10.456 -1.700 16.632 1.00 22.03 C ATOM 640 O ASN A 44 -9.416 -1.774 17.287 1.00 22.02 O ATOM 641 CB ASN A 44 -9.970 -3.992 15.754 1.00 3.41 C ATOM 642 CG ASN A 44 -10.235 -5.032 14.683 1.00 34.02 C ATOM 643 OD1 ASN A 44 -9.262 -5.905 14.452 1.00 24.44 O flip ATOM 644 ND2 ASN A 44 -11.304 -5.050 14.071 1.00 22.02 N flip ATOM 0 H ASN A 44 -9.642 -1.692 14.123 1.00 12.13 H new ATOM 0 HA ASN A 44 -11.851 -2.962 15.616 1.00 14.24 H new ATOM 0 HB2 ASN A 44 -8.909 -3.741 15.758 1.00 3.41 H new ATOM 0 HB3 ASN A 44 -10.201 -4.414 16.732 1.00 3.41 H new ATOM 0 HD21 ASN A 44 -12.024 -4.359 14.282 1.00 22.02 H new ATOM 0 HD22 ASN A 44 -11.469 -5.756 13.354 1.00 22.02 H new ATOM 651 N PRO A 45 -11.357 -0.726 16.830 1.00 61.25 N ATOM 652 CA PRO A 45 -11.179 0.325 17.836 1.00 33.41 C ATOM 653 C PRO A 45 -11.300 -0.210 19.259 1.00 1.42 C ATOM 654 O PRO A 45 -11.057 0.512 20.225 1.00 21.05 O ATOM 655 CB PRO A 45 -12.318 1.302 17.533 1.00 31.34 C ATOM 656 CG PRO A 45 -13.361 0.473 16.866 1.00 43.23 C ATOM 657 CD PRO A 45 -12.619 -0.576 16.085 1.00 23.44 C ATOM 0 HA PRO A 45 -10.188 0.776 17.785 1.00 33.41 H new ATOM 0 HB2 PRO A 45 -12.700 1.760 18.445 1.00 31.34 H new ATOM 0 HB3 PRO A 45 -11.983 2.112 16.886 1.00 31.34 H new ATOM 0 HG2 PRO A 45 -14.025 0.016 17.600 1.00 43.23 H new ATOM 0 HG3 PRO A 45 -13.982 1.082 16.209 1.00 43.23 H new ATOM 0 HD2 PRO A 45 -13.174 -1.513 16.042 1.00 23.44 H new ATOM 0 HD3 PRO A 45 -12.444 -0.262 15.056 1.00 23.44 H new ATOM 665 N ASN A 46 -11.676 -1.478 19.380 1.00 33.52 N ATOM 666 CA ASN A 46 -11.829 -2.109 20.686 1.00 31.23 C ATOM 667 C ASN A 46 -10.663 -3.050 20.976 1.00 11.50 C ATOM 668 O ASN A 46 -10.404 -3.398 22.128 1.00 31.14 O ATOM 669 CB ASN A 46 -13.149 -2.880 20.752 1.00 11.03 C ATOM 670 CG ASN A 46 -13.045 -4.259 20.129 1.00 13.34 C ATOM 671 OD1 ASN A 46 -12.541 -5.196 20.749 1.00 53.40 O ATOM 672 ND2 ASN A 46 -13.523 -4.389 18.897 1.00 0.52 N ATOM 0 H ASN A 46 -11.881 -2.090 18.590 1.00 33.52 H new ATOM 0 HA ASN A 46 -11.836 -1.324 21.442 1.00 31.23 H new ATOM 0 HB2 ASN A 46 -13.458 -2.977 21.793 1.00 11.03 H new ATOM 0 HB3 ASN A 46 -13.925 -2.311 20.240 1.00 11.03 H new ATOM 0 HD21 ASN A 46 -13.481 -5.293 18.426 1.00 0.52 H new ATOM 0 HD22 ASN A 46 -13.932 -3.585 18.421 1.00 0.52 H new ATOM 679 N HIS A 47 -9.962 -3.456 19.922 1.00 32.44 N ATOM 680 CA HIS A 47 -8.822 -4.356 20.063 1.00 15.33 C ATOM 681 C HIS A 47 -7.616 -3.618 20.636 1.00 31.05 C ATOM 682 O HIS A 47 -7.594 -2.389 20.682 1.00 5.41 O ATOM 683 CB HIS A 47 -8.463 -4.973 18.712 1.00 44.25 C ATOM 684 CG HIS A 47 -9.284 -6.176 18.365 1.00 61.23 C ATOM 685 ND1 HIS A 47 -10.662 -6.186 18.413 1.00 60.13 N ATOM 686 CD2 HIS A 47 -8.914 -7.414 17.961 1.00 31.12 C ATOM 687 CE1 HIS A 47 -11.104 -7.379 18.055 1.00 12.53 C ATOM 688 NE2 HIS A 47 -10.063 -8.142 17.776 1.00 75.32 N ATOM 0 H HIS A 47 -10.163 -3.177 18.962 1.00 32.44 H new ATOM 0 HA HIS A 47 -9.101 -5.151 20.754 1.00 15.33 H new ATOM 0 HB2 HIS A 47 -8.589 -4.221 17.933 1.00 44.25 H new ATOM 0 HB3 HIS A 47 -7.409 -5.252 18.718 1.00 44.25 H new ATOM 0 HD2 HIS A 47 -7.903 -7.764 17.812 1.00 31.12 H new ATOM 0 HE1 HIS A 47 -12.140 -7.679 18.000 1.00 12.53 H new ATOM 0 HE2 HIS A 47 -10.106 -9.115 17.472 1.00 75.32 H new ATOM 696 N GLU A 48 -6.616 -4.378 21.073 1.00 54.10 N ATOM 697 CA GLU A 48 -5.408 -3.795 21.645 1.00 71.05 C ATOM 698 C GLU A 48 -4.161 -4.347 20.960 1.00 72.41 C ATOM 699 O GLU A 48 -3.839 -5.529 21.089 1.00 13.34 O ATOM 700 CB GLU A 48 -5.343 -4.073 23.148 1.00 52.41 C ATOM 701 CG GLU A 48 -5.071 -2.834 23.984 1.00 3.33 C ATOM 702 CD GLU A 48 -4.115 -3.102 25.131 1.00 72.42 C ATOM 703 OE1 GLU A 48 -4.581 -3.557 26.197 1.00 55.24 O ATOM 704 OE2 GLU A 48 -2.902 -2.858 24.963 1.00 73.44 O ATOM 0 H GLU A 48 -6.619 -5.398 21.042 1.00 54.10 H new ATOM 0 HA GLU A 48 -5.444 -2.718 21.484 1.00 71.05 H new ATOM 0 HB2 GLU A 48 -6.285 -4.517 23.468 1.00 52.41 H new ATOM 0 HB3 GLU A 48 -4.562 -4.809 23.340 1.00 52.41 H new ATOM 0 HG2 GLU A 48 -4.657 -2.053 23.346 1.00 3.33 H new ATOM 0 HG3 GLU A 48 -6.012 -2.455 24.382 1.00 3.33 H new ATOM 711 N LYS A 49 -3.463 -3.484 20.230 1.00 21.30 N ATOM 712 CA LYS A 49 -2.251 -3.883 19.525 1.00 63.15 C ATOM 713 C LYS A 49 -1.184 -4.362 20.504 1.00 43.22 C ATOM 714 O LYS A 49 -0.995 -3.772 21.569 1.00 63.42 O ATOM 715 CB LYS A 49 -1.711 -2.715 18.696 1.00 24.30 C ATOM 716 CG LYS A 49 -0.252 -2.872 18.302 1.00 30.23 C ATOM 717 CD LYS A 49 0.670 -2.175 19.288 1.00 11.53 C ATOM 718 CE LYS A 49 0.650 -0.666 19.098 1.00 13.45 C ATOM 719 NZ LYS A 49 1.546 0.027 20.065 1.00 10.12 N ATOM 0 H LYS A 49 -3.716 -2.503 20.111 1.00 21.30 H new ATOM 0 HA LYS A 49 -2.503 -4.708 18.859 1.00 63.15 H new ATOM 0 HB2 LYS A 49 -2.313 -2.612 17.793 1.00 24.30 H new ATOM 0 HB3 LYS A 49 -1.828 -1.792 19.264 1.00 24.30 H new ATOM 0 HG2 LYS A 49 0.001 -3.931 18.253 1.00 30.23 H new ATOM 0 HG3 LYS A 49 -0.097 -2.461 17.305 1.00 30.23 H new ATOM 0 HD2 LYS A 49 0.367 -2.419 20.306 1.00 11.53 H new ATOM 0 HD3 LYS A 49 1.687 -2.545 19.161 1.00 11.53 H new ATOM 0 HE2 LYS A 49 0.957 -0.424 18.081 1.00 13.45 H new ATOM 0 HE3 LYS A 49 -0.369 -0.298 19.219 1.00 13.45 H new ATOM 0 HZ1 LYS A 49 1.882 0.919 19.649 1.00 10.12 H new ATOM 0 HZ2 LYS A 49 1.022 0.229 20.941 1.00 10.12 H new ATOM 0 HZ3 LYS A 49 2.361 -0.582 20.281 1.00 10.12 H new ATOM 733 N LEU A 50 -0.488 -5.432 20.137 1.00 61.23 N ATOM 734 CA LEU A 50 0.562 -5.989 20.982 1.00 21.35 C ATOM 735 C LEU A 50 0.034 -6.284 22.383 1.00 61.12 C ATOM 736 O LEU A 50 -1.160 -6.150 22.648 1.00 23.32 O ATOM 737 CB LEU A 50 1.745 -5.023 21.064 1.00 10.10 C ATOM 738 CG LEU A 50 3.132 -5.664 21.129 1.00 12.52 C ATOM 739 CD1 LEU A 50 3.916 -5.368 19.860 1.00 24.13 C ATOM 740 CD2 LEU A 50 3.890 -5.172 22.354 1.00 54.43 C ATOM 0 H LEU A 50 -0.632 -5.931 19.259 1.00 61.23 H new ATOM 0 HA LEU A 50 0.896 -6.925 20.534 1.00 21.35 H new ATOM 0 HB2 LEU A 50 1.711 -4.365 20.196 1.00 10.10 H new ATOM 0 HB3 LEU A 50 1.615 -4.395 21.946 1.00 10.10 H new ATOM 0 HG LEU A 50 3.009 -6.744 21.212 1.00 12.52 H new ATOM 0 HD11 LEU A 50 4.900 -5.832 19.924 1.00 24.13 H new ATOM 0 HD12 LEU A 50 3.381 -5.770 19.000 1.00 24.13 H new ATOM 0 HD13 LEU A 50 4.030 -4.290 19.746 1.00 24.13 H new ATOM 0 HD21 LEU A 50 4.875 -5.638 22.384 1.00 54.43 H new ATOM 0 HD22 LEU A 50 4.003 -4.089 22.301 1.00 54.43 H new ATOM 0 HD23 LEU A 50 3.336 -5.436 23.255 1.00 54.43 H new ATOM 752 N GLY A 51 0.933 -6.685 23.277 1.00 44.52 N ATOM 753 CA GLY A 51 0.539 -6.990 24.640 1.00 44.23 C ATOM 754 C GLY A 51 1.473 -7.982 25.305 1.00 40.42 C ATOM 755 O GLY A 51 2.611 -7.647 25.637 1.00 74.53 O ATOM 0 H GLY A 51 1.927 -6.804 23.081 1.00 44.52 H new ATOM 0 HA2 GLY A 51 0.517 -6.069 25.223 1.00 44.23 H new ATOM 0 HA3 GLY A 51 -0.474 -7.392 24.641 1.00 44.23 H new ATOM 759 N TYR A 52 0.992 -9.204 25.502 1.00 51.03 N ATOM 760 CA TYR A 52 1.790 -10.247 26.136 1.00 42.44 C ATOM 761 C TYR A 52 1.646 -11.571 25.392 1.00 41.11 C ATOM 762 O TYR A 52 1.614 -12.640 26.002 1.00 12.03 O ATOM 763 CB TYR A 52 1.372 -10.421 27.596 1.00 32.14 C ATOM 764 CG TYR A 52 2.464 -10.987 28.476 1.00 41.23 C ATOM 765 CD1 TYR A 52 3.509 -10.186 28.921 1.00 14.03 C ATOM 766 CD2 TYR A 52 2.452 -12.322 28.860 1.00 44.10 C ATOM 767 CE1 TYR A 52 4.509 -10.698 29.724 1.00 22.52 C ATOM 768 CE2 TYR A 52 3.448 -12.843 29.664 1.00 51.52 C ATOM 769 CZ TYR A 52 4.474 -12.027 30.093 1.00 22.11 C ATOM 770 OH TYR A 52 5.469 -12.542 30.893 1.00 75.33 O ATOM 0 H TYR A 52 0.053 -9.497 25.232 1.00 51.03 H new ATOM 0 HA TYR A 52 2.836 -9.942 26.099 1.00 42.44 H new ATOM 0 HB2 TYR A 52 1.061 -9.455 27.994 1.00 32.14 H new ATOM 0 HB3 TYR A 52 0.504 -11.079 27.641 1.00 32.14 H new ATOM 0 HD1 TYR A 52 3.539 -9.145 28.634 1.00 14.03 H new ATOM 0 HD2 TYR A 52 1.651 -12.964 28.525 1.00 44.10 H new ATOM 0 HE1 TYR A 52 5.314 -10.062 30.061 1.00 22.52 H new ATOM 0 HE2 TYR A 52 3.423 -13.883 29.955 1.00 51.52 H new ATOM 0 HH TYR A 52 5.295 -13.492 31.061 1.00 75.33 H new ATOM 780 N THR A 53 1.561 -11.492 24.067 1.00 35.15 N ATOM 781 CA THR A 53 1.420 -12.683 23.239 1.00 55.44 C ATOM 782 C THR A 53 2.781 -13.234 22.832 1.00 43.44 C ATOM 783 O THR A 53 3.704 -12.476 22.529 1.00 54.23 O ATOM 784 CB THR A 53 0.597 -12.389 21.970 1.00 71.43 C ATOM 785 OG1 THR A 53 0.548 -13.554 21.138 1.00 51.23 O ATOM 786 CG2 THR A 53 1.198 -11.229 21.191 1.00 12.34 C ATOM 0 H THR A 53 1.587 -10.616 23.545 1.00 35.15 H new ATOM 0 HA THR A 53 0.896 -13.426 23.840 1.00 55.44 H new ATOM 0 HB THR A 53 -0.414 -12.116 22.274 1.00 71.43 H new ATOM 0 HG1 THR A 53 0.022 -13.360 20.334 1.00 51.23 H new ATOM 0 HG21 THR A 53 0.600 -11.040 20.300 1.00 12.34 H new ATOM 0 HG22 THR A 53 1.208 -10.337 21.817 1.00 12.34 H new ATOM 0 HG23 THR A 53 2.218 -11.477 20.897 1.00 12.34 H new ATOM 794 N HIS A 54 2.901 -14.557 22.826 1.00 62.43 N ATOM 795 CA HIS A 54 4.152 -15.210 22.454 1.00 75.10 C ATOM 796 C HIS A 54 4.362 -15.161 20.944 1.00 73.44 C ATOM 797 O HIS A 54 5.486 -15.291 20.460 1.00 33.31 O ATOM 798 CB HIS A 54 4.156 -16.662 22.935 1.00 42.44 C ATOM 799 CG HIS A 54 4.654 -16.826 24.338 1.00 74.33 C ATOM 800 ND1 HIS A 54 5.911 -17.304 24.639 1.00 25.20 N ATOM 801 CD2 HIS A 54 4.055 -16.572 25.525 1.00 42.22 C ATOM 802 CE1 HIS A 54 6.065 -17.338 25.951 1.00 74.32 C ATOM 803 NE2 HIS A 54 4.953 -16.898 26.512 1.00 75.44 N ATOM 0 H HIS A 54 2.148 -15.199 23.074 1.00 62.43 H new ATOM 0 HA HIS A 54 4.971 -14.674 22.934 1.00 75.10 H new ATOM 0 HB2 HIS A 54 3.144 -17.061 22.868 1.00 42.44 H new ATOM 0 HB3 HIS A 54 4.778 -17.256 22.266 1.00 42.44 H new ATOM 0 HD2 HIS A 54 3.057 -16.185 25.669 1.00 42.22 H new ATOM 0 HE1 HIS A 54 6.949 -17.669 26.475 1.00 74.32 H new ATOM 0 HE2 HIS A 54 4.788 -16.814 27.515 1.00 75.44 H new ATOM 811 N GLU A 55 3.272 -14.974 20.205 1.00 64.10 N ATOM 812 CA GLU A 55 3.339 -14.910 18.750 1.00 73.23 C ATOM 813 C GLU A 55 4.016 -13.622 18.292 1.00 11.50 C ATOM 814 O GLU A 55 4.549 -13.546 17.184 1.00 33.14 O ATOM 815 CB GLU A 55 1.935 -15.003 18.148 1.00 12.24 C ATOM 816 CG GLU A 55 1.082 -16.101 18.760 1.00 31.43 C ATOM 817 CD GLU A 55 0.122 -16.719 17.762 1.00 62.30 C ATOM 818 OE1 GLU A 55 0.596 -17.397 16.826 1.00 50.32 O ATOM 819 OE2 GLU A 55 -1.102 -16.525 17.916 1.00 24.54 O ATOM 0 H GLU A 55 2.334 -14.864 20.590 1.00 64.10 H new ATOM 0 HA GLU A 55 3.933 -15.755 18.402 1.00 73.23 H new ATOM 0 HB2 GLU A 55 1.429 -14.046 18.278 1.00 12.24 H new ATOM 0 HB3 GLU A 55 2.020 -15.176 17.075 1.00 12.24 H new ATOM 0 HG2 GLU A 55 1.731 -16.878 19.163 1.00 31.43 H new ATOM 0 HG3 GLU A 55 0.516 -15.692 19.597 1.00 31.43 H new ATOM 826 N CYS A 56 3.991 -12.609 19.152 1.00 34.13 N ATOM 827 CA CYS A 56 4.600 -11.323 18.838 1.00 1.42 C ATOM 828 C CYS A 56 6.106 -11.468 18.640 1.00 22.14 C ATOM 829 O CYS A 56 6.755 -10.588 18.076 1.00 64.42 O ATOM 830 CB CYS A 56 4.316 -10.314 19.953 1.00 22.23 C ATOM 831 SG CYS A 56 3.430 -8.823 19.399 1.00 54.42 S ATOM 0 H CYS A 56 3.555 -12.655 20.073 1.00 34.13 H new ATOM 0 HA CYS A 56 4.162 -10.960 17.908 1.00 1.42 H new ATOM 0 HB2 CYS A 56 3.730 -10.804 20.731 1.00 22.23 H new ATOM 0 HB3 CYS A 56 5.261 -10.015 20.407 1.00 22.23 H new ATOM 836 N GLU A 57 6.654 -12.585 19.109 1.00 10.13 N ATOM 837 CA GLU A 57 8.083 -12.845 18.984 1.00 3.12 C ATOM 838 C GLU A 57 8.538 -12.700 17.535 1.00 72.24 C ATOM 839 O GLU A 57 9.614 -12.170 17.261 1.00 11.24 O ATOM 840 CB GLU A 57 8.416 -14.248 19.497 1.00 51.32 C ATOM 841 CG GLU A 57 9.879 -14.624 19.336 1.00 43.45 C ATOM 842 CD GLU A 57 10.458 -15.262 20.583 1.00 64.31 C ATOM 843 OE1 GLU A 57 10.781 -14.521 21.534 1.00 24.24 O ATOM 844 OE2 GLU A 57 10.588 -16.504 20.607 1.00 22.30 O ATOM 0 H GLU A 57 6.130 -13.324 19.579 1.00 10.13 H new ATOM 0 HA GLU A 57 8.614 -12.110 19.589 1.00 3.12 H new ATOM 0 HB2 GLU A 57 8.147 -14.314 20.551 1.00 51.32 H new ATOM 0 HB3 GLU A 57 7.802 -14.975 18.965 1.00 51.32 H new ATOM 0 HG2 GLU A 57 9.983 -15.313 18.498 1.00 43.45 H new ATOM 0 HG3 GLU A 57 10.454 -13.732 19.088 1.00 43.45 H new ATOM 851 N GLU A 58 7.709 -13.177 16.610 1.00 4.44 N ATOM 852 CA GLU A 58 8.027 -13.101 15.189 1.00 31.42 C ATOM 853 C GLU A 58 8.205 -11.652 14.748 1.00 44.35 C ATOM 854 O GLU A 58 8.921 -11.368 13.788 1.00 42.14 O ATOM 855 CB GLU A 58 6.925 -13.766 14.362 1.00 73.21 C ATOM 856 CG GLU A 58 6.767 -15.252 14.639 1.00 4.23 C ATOM 857 CD GLU A 58 6.086 -15.989 13.503 1.00 52.43 C ATOM 858 OE1 GLU A 58 4.967 -15.587 13.121 1.00 12.11 O ATOM 859 OE2 GLU A 58 6.672 -16.967 12.995 1.00 64.22 O ATOM 0 H GLU A 58 6.814 -13.619 16.820 1.00 4.44 H new ATOM 0 HA GLU A 58 8.965 -13.630 15.024 1.00 31.42 H new ATOM 0 HB2 GLU A 58 5.978 -13.265 14.564 1.00 73.21 H new ATOM 0 HB3 GLU A 58 7.141 -13.624 13.303 1.00 73.21 H new ATOM 0 HG2 GLU A 58 7.749 -15.691 14.815 1.00 4.23 H new ATOM 0 HG3 GLU A 58 6.189 -15.388 15.553 1.00 4.23 H new ATOM 866 N ALA A 59 7.548 -10.739 15.455 1.00 5.42 N ATOM 867 CA ALA A 59 7.635 -9.319 15.138 1.00 41.40 C ATOM 868 C ALA A 59 9.071 -8.817 15.251 1.00 32.34 C ATOM 869 O ALA A 59 9.497 -7.950 14.489 1.00 42.34 O ATOM 870 CB ALA A 59 6.720 -8.517 16.052 1.00 43.21 C ATOM 0 H ALA A 59 6.949 -10.957 16.251 1.00 5.42 H new ATOM 0 HA ALA A 59 7.311 -9.182 14.106 1.00 41.40 H new ATOM 0 HB1 ALA A 59 6.795 -7.458 15.804 1.00 43.21 H new ATOM 0 HB2 ALA A 59 5.690 -8.849 15.918 1.00 43.21 H new ATOM 0 HB3 ALA A 59 7.018 -8.669 17.089 1.00 43.21 H new ATOM 876 N ILE A 60 9.811 -9.368 16.208 1.00 50.14 N ATOM 877 CA ILE A 60 11.199 -8.976 16.420 1.00 72.23 C ATOM 878 C ILE A 60 11.990 -9.028 15.117 1.00 12.00 C ATOM 879 O ILE A 60 12.739 -8.105 14.795 1.00 30.42 O ATOM 880 CB ILE A 60 11.886 -9.880 17.461 1.00 50.43 C ATOM 881 CG1 ILE A 60 11.103 -9.868 18.775 1.00 55.21 C ATOM 882 CG2 ILE A 60 13.321 -9.428 17.689 1.00 72.10 C ATOM 883 CD1 ILE A 60 10.971 -8.491 19.388 1.00 60.04 C ATOM 0 H ILE A 60 9.473 -10.086 16.848 1.00 50.14 H new ATOM 0 HA ILE A 60 11.185 -7.952 16.793 1.00 72.23 H new ATOM 0 HB ILE A 60 11.903 -10.901 17.080 1.00 50.43 H new ATOM 0 HG12 ILE A 60 10.107 -10.275 18.599 1.00 55.21 H new ATOM 0 HG13 ILE A 60 11.596 -10.529 19.488 1.00 55.21 H new ATOM 0 HG21 ILE A 60 13.794 -10.076 18.427 1.00 72.10 H new ATOM 0 HG22 ILE A 60 13.873 -9.483 16.751 1.00 72.10 H new ATOM 0 HG23 ILE A 60 13.325 -8.400 18.053 1.00 72.10 H new ATOM 0 HD11 ILE A 60 10.405 -8.559 20.317 1.00 60.04 H new ATOM 0 HD12 ILE A 60 11.962 -8.089 19.596 1.00 60.04 H new ATOM 0 HD13 ILE A 60 10.451 -7.832 18.693 1.00 60.04 H new ATOM 895 N LYS A 61 11.817 -10.113 14.369 1.00 2.52 N ATOM 896 CA LYS A 61 12.512 -10.285 13.099 1.00 73.12 C ATOM 897 C LYS A 61 11.762 -9.586 11.969 1.00 32.14 C ATOM 898 O LYS A 61 12.372 -9.052 11.044 1.00 31.21 O ATOM 899 CB LYS A 61 12.668 -11.773 12.777 1.00 32.13 C ATOM 900 CG LYS A 61 11.349 -12.525 12.724 1.00 63.35 C ATOM 901 CD LYS A 61 11.545 -13.962 12.270 1.00 22.33 C ATOM 902 CE LYS A 61 11.587 -14.919 13.452 1.00 4.43 C ATOM 903 NZ LYS A 61 10.951 -16.226 13.131 1.00 64.21 N ATOM 0 H LYS A 61 11.201 -10.886 14.621 1.00 2.52 H new ATOM 0 HA LYS A 61 13.500 -9.833 13.190 1.00 73.12 H new ATOM 0 HB2 LYS A 61 13.175 -11.877 11.818 1.00 32.13 H new ATOM 0 HB3 LYS A 61 13.309 -12.234 13.528 1.00 32.13 H new ATOM 0 HG2 LYS A 61 10.883 -12.514 13.709 1.00 63.35 H new ATOM 0 HG3 LYS A 61 10.666 -12.017 12.043 1.00 63.35 H new ATOM 0 HD2 LYS A 61 10.735 -14.246 11.599 1.00 22.33 H new ATOM 0 HD3 LYS A 61 12.472 -14.042 11.702 1.00 22.33 H new ATOM 0 HE2 LYS A 61 12.623 -15.083 13.750 1.00 4.43 H new ATOM 0 HE3 LYS A 61 11.078 -14.467 14.303 1.00 4.43 H new ATOM 0 HZ1 LYS A 61 11.000 -16.849 13.962 1.00 64.21 H new ATOM 0 HZ2 LYS A 61 9.956 -16.073 12.871 1.00 64.21 H new ATOM 0 HZ3 LYS A 61 11.452 -16.670 12.335 1.00 64.21 H new ATOM 917 N ASN A 62 10.435 -9.592 12.053 1.00 24.41 N ATOM 918 CA ASN A 62 9.602 -8.958 11.038 1.00 44.21 C ATOM 919 C ASN A 62 9.861 -7.455 10.984 1.00 73.11 C ATOM 920 O ASN A 62 9.626 -6.811 9.962 1.00 72.11 O ATOM 921 CB ASN A 62 8.123 -9.222 11.324 1.00 31.31 C ATOM 922 CG ASN A 62 7.490 -10.139 10.295 1.00 31.11 C ATOM 923 OD1 ASN A 62 7.529 -9.865 9.096 1.00 62.04 O ATOM 924 ND2 ASN A 62 6.902 -11.235 10.761 1.00 12.43 N ATOM 0 H ASN A 62 9.914 -10.029 12.813 1.00 24.41 H new ATOM 0 HA ASN A 62 9.860 -9.389 10.071 1.00 44.21 H new ATOM 0 HB2 ASN A 62 8.021 -9.666 12.314 1.00 31.31 H new ATOM 0 HB3 ASN A 62 7.585 -8.274 11.342 1.00 31.31 H new ATOM 0 HD21 ASN A 62 6.459 -11.889 10.116 1.00 12.43 H new ATOM 0 HD22 ASN A 62 6.894 -11.422 11.764 1.00 12.43 H new ATOM 931 N ALA A 63 10.346 -6.904 12.091 1.00 2.52 N ATOM 932 CA ALA A 63 10.639 -5.478 12.169 1.00 1.24 C ATOM 933 C ALA A 63 11.999 -5.162 11.556 1.00 23.35 C ATOM 934 O ALA A 63 12.873 -6.023 11.449 1.00 3.21 O ATOM 935 CB ALA A 63 10.588 -5.007 13.615 1.00 14.13 C ATOM 0 H ALA A 63 10.544 -7.423 12.946 1.00 2.52 H new ATOM 0 HA ALA A 63 9.879 -4.945 11.597 1.00 1.24 H new ATOM 0 HB1 ALA A 63 10.809 -3.940 13.658 1.00 14.13 H new ATOM 0 HB2 ALA A 63 9.593 -5.188 14.022 1.00 14.13 H new ATOM 0 HB3 ALA A 63 11.326 -5.554 14.202 1.00 14.13 H new ATOM 941 N PRO A 64 12.185 -3.900 11.143 1.00 13.25 N ATOM 942 CA PRO A 64 13.437 -3.442 10.534 1.00 72.12 C ATOM 943 C PRO A 64 14.584 -3.386 11.537 1.00 14.13 C ATOM 944 O PRO A 64 14.594 -2.545 12.436 1.00 13.41 O ATOM 945 CB PRO A 64 13.095 -2.036 10.034 1.00 73.44 C ATOM 946 CG PRO A 64 11.975 -1.586 10.907 1.00 42.51 C ATOM 947 CD PRO A 64 11.186 -2.822 11.240 1.00 4.44 C ATOM 0 HA PRO A 64 13.779 -4.117 9.749 1.00 72.12 H new ATOM 0 HB2 PRO A 64 13.952 -1.368 10.114 1.00 73.44 H new ATOM 0 HB3 PRO A 64 12.799 -2.050 8.985 1.00 73.44 H new ATOM 0 HG2 PRO A 64 12.353 -1.109 11.811 1.00 42.51 H new ATOM 0 HG3 PRO A 64 11.352 -0.852 10.396 1.00 42.51 H new ATOM 0 HD2 PRO A 64 10.752 -2.765 12.238 1.00 4.44 H new ATOM 0 HD3 PRO A 64 10.362 -2.973 10.542 1.00 4.44 H new ATOM 955 N ARG A 65 15.548 -4.286 11.378 1.00 60.22 N ATOM 956 CA ARG A 65 16.699 -4.339 12.271 1.00 43.02 C ATOM 957 C ARG A 65 17.495 -3.039 12.209 1.00 1.53 C ATOM 958 O ARG A 65 17.387 -2.260 11.262 1.00 61.15 O ATOM 959 CB ARG A 65 17.601 -5.519 11.905 1.00 23.23 C ATOM 960 CG ARG A 65 17.411 -6.732 12.802 1.00 51.22 C ATOM 961 CD ARG A 65 16.263 -7.606 12.321 1.00 42.44 C ATOM 962 NE ARG A 65 16.022 -8.734 13.216 1.00 52.02 N ATOM 963 CZ ARG A 65 16.780 -9.825 13.244 1.00 13.54 C ATOM 964 NH1 ARG A 65 17.822 -9.933 12.432 1.00 31.11 N ATOM 965 NH2 ARG A 65 16.496 -10.809 14.087 1.00 31.24 N ATOM 0 H ARG A 65 15.555 -4.989 10.639 1.00 60.22 H new ATOM 0 HA ARG A 65 16.332 -4.473 13.289 1.00 43.02 H new ATOM 0 HB2 ARG A 65 17.406 -5.807 10.872 1.00 23.23 H new ATOM 0 HB3 ARG A 65 18.642 -5.199 11.956 1.00 23.23 H new ATOM 0 HG2 ARG A 65 18.330 -7.317 12.824 1.00 51.22 H new ATOM 0 HG3 ARG A 65 17.217 -6.404 13.823 1.00 51.22 H new ATOM 0 HD2 ARG A 65 15.357 -7.005 12.244 1.00 42.44 H new ATOM 0 HD3 ARG A 65 16.485 -7.978 11.321 1.00 42.44 H new ATOM 0 HE ARG A 65 15.228 -8.682 13.855 1.00 52.02 H new ATOM 0 HH11 ARG A 65 18.044 -9.178 11.784 1.00 31.11 H new ATOM 0 HH12 ARG A 65 18.402 -10.772 12.456 1.00 31.11 H new ATOM 0 HH21 ARG A 65 15.696 -10.728 14.714 1.00 31.24 H new ATOM 0 HH22 ARG A 65 17.078 -11.646 14.108 1.00 31.24 H new ATOM 979 N PRO A 66 18.314 -2.796 13.244 1.00 53.13 N ATOM 980 CA PRO A 66 19.144 -1.591 13.331 1.00 54.32 C ATOM 981 C PRO A 66 20.275 -1.591 12.309 1.00 63.02 C ATOM 982 O PRO A 66 21.135 -0.711 12.321 1.00 45.43 O ATOM 983 CB PRO A 66 19.707 -1.650 14.753 1.00 63.13 C ATOM 984 CG PRO A 66 19.689 -3.097 15.107 1.00 4.01 C ATOM 985 CD PRO A 66 18.493 -3.680 14.408 1.00 53.12 C ATOM 0 HA PRO A 66 18.573 -0.687 13.122 1.00 54.32 H new ATOM 0 HB2 PRO A 66 20.718 -1.244 14.796 1.00 63.13 H new ATOM 0 HB3 PRO A 66 19.099 -1.066 15.444 1.00 63.13 H new ATOM 0 HG2 PRO A 66 20.607 -3.589 14.785 1.00 4.01 H new ATOM 0 HG3 PRO A 66 19.615 -3.234 16.186 1.00 4.01 H new ATOM 0 HD2 PRO A 66 18.668 -4.712 14.105 1.00 53.12 H new ATOM 0 HD3 PRO A 66 17.613 -3.681 15.051 1.00 53.12 H new TER 993 PRO A 66