USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 333 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 Single : A 38 GLN : amide:sc= -0.404 K(o=-0.4,f=-3.3!) USER MOD Single : A 47 THR OG1 : rot -125:sc= 0.703 USER MOD Single : A 53 SER OG : rot 57:sc= 0.848 USER MOD Single : A 55 ASN : amide:sc=-0.00622 X(o=-0.0062,f=-0.0062) USER MOD Single : A 57 SER OG : rot 66:sc= 1.26 USER MOD Single : A 61 GLN : amide:sc= -0.908 K(o=-0.91,f=-2.8!) USER MOD Single : A 65 SER OG : rot 48:sc= 0.21 USER MOD Single : A 72 HIS : no HE2:sc= -2.64! C(o=-2.6!,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 37 38.462 -9.917 -14.102 1.00 0.00 N ATOM 2 CA LEU A 37 38.555 -9.779 -12.603 1.00 0.00 C ATOM 3 C LEU A 37 38.205 -8.326 -12.189 1.00 0.00 C ATOM 4 O LEU A 37 39.082 -7.475 -12.063 1.00 0.00 O ATOM 5 CB LEU A 37 39.976 -10.147 -12.123 1.00 0.00 C ATOM 6 CG LEU A 37 40.103 -11.669 -11.958 1.00 0.00 C ATOM 7 CD1 LEU A 37 41.580 -12.036 -11.782 1.00 0.00 C ATOM 8 CD2 LEU A 37 39.314 -12.125 -10.725 1.00 0.00 C ATOM 0 HA LEU A 37 37.844 -10.461 -12.136 1.00 0.00 H new ATOM 0 HB2 LEU A 37 40.714 -9.789 -12.841 1.00 0.00 H new ATOM 0 HB3 LEU A 37 40.187 -9.652 -11.175 1.00 0.00 H new ATOM 0 HG LEU A 37 39.703 -12.164 -12.843 1.00 0.00 H new ATOM 0 HD11 LEU A 37 41.675 -13.115 -11.664 1.00 0.00 H new ATOM 0 HD12 LEU A 37 42.142 -11.716 -12.660 1.00 0.00 H new ATOM 0 HD13 LEU A 37 41.976 -11.538 -10.897 1.00 0.00 H new ATOM 0 HD21 LEU A 37 39.407 -13.205 -10.612 1.00 0.00 H new ATOM 0 HD22 LEU A 37 39.710 -11.632 -9.837 1.00 0.00 H new ATOM 0 HD23 LEU A 37 38.263 -11.862 -10.848 1.00 0.00 H new ATOM 22 N GLN A 38 36.924 -8.041 -11.997 1.00 0.00 N ATOM 23 CA GLN A 38 36.481 -6.654 -11.613 1.00 0.00 C ATOM 24 C GLN A 38 35.316 -6.727 -10.587 1.00 0.00 C ATOM 25 O GLN A 38 34.228 -6.214 -10.820 1.00 0.00 O ATOM 26 CB GLN A 38 36.045 -5.910 -12.892 1.00 0.00 C ATOM 27 CG GLN A 38 37.283 -5.483 -13.699 1.00 0.00 C ATOM 28 CD GLN A 38 37.402 -6.330 -14.976 1.00 0.00 C ATOM 29 OE1 GLN A 38 38.123 -7.305 -15.008 1.00 0.00 O ATOM 30 NE2 GLN A 38 36.727 -5.994 -16.040 1.00 0.00 N ATOM 0 H GLN A 38 36.167 -8.718 -12.092 1.00 0.00 H new ATOM 0 HA GLN A 38 37.302 -6.114 -11.141 1.00 0.00 H new ATOM 0 HB2 GLN A 38 35.409 -6.555 -13.499 1.00 0.00 H new ATOM 0 HB3 GLN A 38 35.452 -5.034 -12.629 1.00 0.00 H new ATOM 0 HG2 GLN A 38 37.210 -4.427 -13.960 1.00 0.00 H new ATOM 0 HG3 GLN A 38 38.180 -5.600 -13.091 1.00 0.00 H new ATOM 0 HE21 GLN A 38 36.119 -5.175 -16.021 1.00 0.00 H new ATOM 0 HE22 GLN A 38 36.807 -6.550 -16.892 1.00 0.00 H new ATOM 39 N ILE A 39 35.550 -7.366 -9.450 1.00 0.00 N ATOM 40 CA ILE A 39 34.482 -7.495 -8.384 1.00 0.00 C ATOM 41 C ILE A 39 34.758 -6.507 -7.254 1.00 0.00 C ATOM 42 O ILE A 39 33.914 -5.689 -6.920 1.00 0.00 O ATOM 43 CB ILE A 39 34.440 -8.931 -7.826 1.00 0.00 C ATOM 44 CG1 ILE A 39 34.448 -9.921 -9.016 1.00 0.00 C ATOM 45 CG2 ILE A 39 33.168 -9.095 -6.973 1.00 0.00 C ATOM 46 CD1 ILE A 39 33.897 -11.304 -8.623 1.00 0.00 C ATOM 0 H ILE A 39 36.440 -7.806 -9.214 1.00 0.00 H new ATOM 0 HA ILE A 39 33.514 -7.271 -8.833 1.00 0.00 H new ATOM 0 HB ILE A 39 35.306 -9.134 -7.196 1.00 0.00 H new ATOM 0 HG12 ILE A 39 33.851 -9.512 -9.831 1.00 0.00 H new ATOM 0 HG13 ILE A 39 35.466 -10.030 -9.390 1.00 0.00 H new ATOM 0 HG21 ILE A 39 33.127 -10.108 -6.572 1.00 0.00 H new ATOM 0 HG22 ILE A 39 33.187 -8.380 -6.151 1.00 0.00 H new ATOM 0 HG23 ILE A 39 32.289 -8.914 -7.592 1.00 0.00 H new ATOM 0 HD11 ILE A 39 33.922 -11.965 -9.489 1.00 0.00 H new ATOM 0 HD12 ILE A 39 34.509 -11.727 -7.826 1.00 0.00 H new ATOM 0 HD13 ILE A 39 32.869 -11.201 -8.275 1.00 0.00 H new ATOM 58 N ASP A 40 35.960 -6.549 -6.710 1.00 0.00 N ATOM 59 CA ASP A 40 36.389 -5.595 -5.608 1.00 0.00 C ATOM 60 C ASP A 40 36.196 -4.117 -6.017 1.00 0.00 C ATOM 61 O ASP A 40 36.092 -3.253 -5.159 1.00 0.00 O ATOM 62 CB ASP A 40 37.872 -5.843 -5.248 1.00 0.00 C ATOM 63 CG ASP A 40 38.784 -5.568 -6.456 1.00 0.00 C ATOM 64 OD1 ASP A 40 38.820 -6.403 -7.349 1.00 0.00 O ATOM 65 OD2 ASP A 40 39.421 -4.523 -6.473 1.00 0.00 O ATOM 0 H ASP A 40 36.680 -7.216 -6.986 1.00 0.00 H new ATOM 0 HA ASP A 40 35.757 -5.787 -4.741 1.00 0.00 H new ATOM 0 HB2 ASP A 40 38.161 -5.201 -4.416 1.00 0.00 H new ATOM 0 HB3 ASP A 40 38.002 -6.873 -4.916 1.00 0.00 H new ATOM 70 N ARG A 41 36.117 -3.834 -7.309 1.00 0.00 N ATOM 71 CA ARG A 41 35.897 -2.449 -7.805 1.00 0.00 C ATOM 72 C ARG A 41 34.591 -1.876 -7.203 1.00 0.00 C ATOM 73 O ARG A 41 34.506 -0.682 -6.982 1.00 0.00 O ATOM 74 CB ARG A 41 35.794 -2.470 -9.343 1.00 0.00 C ATOM 75 CG ARG A 41 37.013 -3.166 -9.990 1.00 0.00 C ATOM 76 CD ARG A 41 38.324 -2.486 -9.567 1.00 0.00 C ATOM 77 NE ARG A 41 39.327 -3.537 -9.196 1.00 0.00 N ATOM 78 CZ ARG A 41 39.777 -4.361 -10.106 1.00 0.00 C ATOM 79 NH1 ARG A 41 40.480 -3.903 -11.105 1.00 0.00 N ATOM 80 NH2 ARG A 41 39.545 -5.642 -9.990 1.00 0.00 N ATOM 0 H ARG A 41 36.200 -4.533 -8.047 1.00 0.00 H new ATOM 0 HA ARG A 41 36.733 -1.819 -7.503 1.00 0.00 H new ATOM 0 HB2 ARG A 41 34.881 -2.986 -9.639 1.00 0.00 H new ATOM 0 HB3 ARG A 41 35.718 -1.449 -9.716 1.00 0.00 H new ATOM 0 HG2 ARG A 41 37.034 -4.216 -9.699 1.00 0.00 H new ATOM 0 HG3 ARG A 41 36.918 -3.138 -11.076 1.00 0.00 H new ATOM 0 HD2 ARG A 41 38.708 -1.871 -10.381 1.00 0.00 H new ATOM 0 HD3 ARG A 41 38.147 -1.821 -8.722 1.00 0.00 H new ATOM 0 HE ARG A 41 39.658 -3.609 -8.234 1.00 0.00 H new ATOM 0 HH11 ARG A 41 40.677 -2.905 -11.175 1.00 0.00 H new ATOM 0 HH12 ARG A 41 40.832 -4.543 -11.816 1.00 0.00 H new ATOM 0 HH21 ARG A 41 39.015 -5.994 -9.193 1.00 0.00 H new ATOM 0 HH22 ARG A 41 39.894 -6.289 -10.697 1.00 0.00 H new ATOM 94 N LEU A 42 33.592 -2.716 -6.901 1.00 0.00 N ATOM 95 CA LEU A 42 32.330 -2.224 -6.287 1.00 0.00 C ATOM 96 C LEU A 42 32.637 -1.674 -4.899 1.00 0.00 C ATOM 97 O LEU A 42 32.204 -0.601 -4.533 1.00 0.00 O ATOM 98 CB LEU A 42 31.400 -3.438 -6.271 1.00 0.00 C ATOM 99 CG LEU A 42 31.136 -4.076 -4.903 1.00 0.00 C ATOM 100 CD1 LEU A 42 29.750 -4.650 -4.970 1.00 0.00 C ATOM 101 CD2 LEU A 42 32.107 -5.233 -4.665 1.00 0.00 C ATOM 0 H LEU A 42 33.621 -3.722 -7.064 1.00 0.00 H new ATOM 0 HA LEU A 42 31.857 -1.406 -6.831 1.00 0.00 H new ATOM 0 HB2 LEU A 42 30.443 -3.141 -6.700 1.00 0.00 H new ATOM 0 HB3 LEU A 42 31.821 -4.199 -6.928 1.00 0.00 H new ATOM 0 HG LEU A 42 31.254 -3.340 -4.107 1.00 0.00 H new ATOM 0 HD11 LEU A 42 29.505 -5.121 -4.018 1.00 0.00 H new ATOM 0 HD12 LEU A 42 29.036 -3.853 -5.175 1.00 0.00 H new ATOM 0 HD13 LEU A 42 29.702 -5.394 -5.765 1.00 0.00 H new ATOM 0 HD21 LEU A 42 31.910 -5.679 -3.690 1.00 0.00 H new ATOM 0 HD22 LEU A 42 31.973 -5.986 -5.442 1.00 0.00 H new ATOM 0 HD23 LEU A 42 33.131 -4.860 -4.693 1.00 0.00 H new ATOM 113 N ILE A 43 33.407 -2.422 -4.157 1.00 0.00 N ATOM 114 CA ILE A 43 33.844 -2.044 -2.768 1.00 0.00 C ATOM 115 C ILE A 43 34.437 -0.604 -2.751 1.00 0.00 C ATOM 116 O ILE A 43 34.162 0.158 -1.839 1.00 0.00 O ATOM 117 CB ILE A 43 34.913 -3.070 -2.300 1.00 0.00 C ATOM 118 CG1 ILE A 43 34.336 -4.496 -2.322 1.00 0.00 C ATOM 119 CG2 ILE A 43 35.368 -2.757 -0.880 1.00 0.00 C ATOM 120 CD1 ILE A 43 35.445 -5.515 -2.060 1.00 0.00 C ATOM 0 H ILE A 43 33.771 -3.323 -4.467 1.00 0.00 H new ATOM 0 HA ILE A 43 32.987 -2.058 -2.095 1.00 0.00 H new ATOM 0 HB ILE A 43 35.760 -3.002 -2.983 1.00 0.00 H new ATOM 0 HG12 ILE A 43 33.556 -4.593 -1.566 1.00 0.00 H new ATOM 0 HG13 ILE A 43 33.870 -4.694 -3.288 1.00 0.00 H new ATOM 0 HG21 ILE A 43 36.117 -3.486 -0.569 1.00 0.00 H new ATOM 0 HG22 ILE A 43 35.800 -1.757 -0.849 1.00 0.00 H new ATOM 0 HG23 ILE A 43 34.513 -2.804 -0.205 1.00 0.00 H new ATOM 0 HD11 ILE A 43 35.026 -6.521 -2.078 1.00 0.00 H new ATOM 0 HD12 ILE A 43 36.210 -5.427 -2.832 1.00 0.00 H new ATOM 0 HD13 ILE A 43 35.891 -5.325 -1.084 1.00 0.00 H new ATOM 132 N ASP A 44 35.226 -0.239 -3.753 1.00 0.00 N ATOM 133 CA ASP A 44 35.820 1.136 -3.817 1.00 0.00 C ATOM 134 C ASP A 44 34.910 2.102 -4.614 1.00 0.00 C ATOM 135 O ASP A 44 35.098 3.303 -4.563 1.00 0.00 O ATOM 136 CB ASP A 44 37.169 1.038 -4.519 1.00 0.00 C ATOM 137 CG ASP A 44 38.283 0.689 -3.527 1.00 0.00 C ATOM 138 OD1 ASP A 44 38.633 1.540 -2.724 1.00 0.00 O ATOM 139 OD2 ASP A 44 38.779 -0.423 -3.598 1.00 0.00 O ATOM 0 H ASP A 44 35.480 -0.847 -4.531 1.00 0.00 H new ATOM 0 HA ASP A 44 35.927 1.524 -2.804 1.00 0.00 H new ATOM 0 HB2 ASP A 44 37.122 0.279 -5.300 1.00 0.00 H new ATOM 0 HB3 ASP A 44 37.397 1.985 -5.009 1.00 0.00 H new ATOM 144 N ARG A 45 33.944 1.584 -5.342 1.00 0.00 N ATOM 145 CA ARG A 45 32.999 2.423 -6.140 1.00 0.00 C ATOM 146 C ARG A 45 31.859 2.866 -5.222 1.00 0.00 C ATOM 147 O ARG A 45 31.559 4.047 -5.093 1.00 0.00 O ATOM 148 CB ARG A 45 32.438 1.539 -7.259 1.00 0.00 C ATOM 149 CG ARG A 45 33.335 1.626 -8.479 1.00 0.00 C ATOM 150 CD ARG A 45 32.638 2.419 -9.603 1.00 0.00 C ATOM 151 NE ARG A 45 33.032 3.876 -9.569 1.00 0.00 N ATOM 152 CZ ARG A 45 32.897 4.593 -8.479 1.00 0.00 C ATOM 153 NH1 ARG A 45 31.719 4.747 -7.936 1.00 0.00 N ATOM 154 NH2 ARG A 45 33.948 5.148 -7.940 1.00 0.00 N ATOM 0 H ARG A 45 33.770 0.582 -5.415 1.00 0.00 H new ATOM 0 HA ARG A 45 33.494 3.300 -6.557 1.00 0.00 H new ATOM 0 HB2 ARG A 45 32.370 0.506 -6.919 1.00 0.00 H new ATOM 0 HB3 ARG A 45 31.428 1.858 -7.515 1.00 0.00 H new ATOM 0 HG2 ARG A 45 34.275 2.109 -8.213 1.00 0.00 H new ATOM 0 HG3 ARG A 45 33.580 0.624 -8.830 1.00 0.00 H new ATOM 0 HD2 ARG A 45 32.901 1.991 -10.570 1.00 0.00 H new ATOM 0 HD3 ARG A 45 31.557 2.329 -9.498 1.00 0.00 H new ATOM 0 HE ARG A 45 33.411 4.311 -10.410 1.00 0.00 H new ATOM 0 HH11 ARG A 45 30.901 4.309 -8.360 1.00 0.00 H new ATOM 0 HH12 ARG A 45 31.617 5.305 -7.088 1.00 0.00 H new ATOM 0 HH21 ARG A 45 34.866 5.023 -8.366 1.00 0.00 H new ATOM 0 HH22 ARG A 45 33.851 5.707 -7.092 1.00 0.00 H new ATOM 168 N ILE A 46 31.251 1.890 -4.580 1.00 0.00 N ATOM 169 CA ILE A 46 30.129 2.118 -3.620 1.00 0.00 C ATOM 170 C ILE A 46 30.547 3.127 -2.510 1.00 0.00 C ATOM 171 O ILE A 46 29.692 3.737 -1.915 1.00 0.00 O ATOM 172 CB ILE A 46 29.726 0.742 -3.030 1.00 0.00 C ATOM 173 CG1 ILE A 46 28.596 0.175 -3.888 1.00 0.00 C ATOM 174 CG2 ILE A 46 29.228 0.854 -1.589 1.00 0.00 C ATOM 175 CD1 ILE A 46 29.158 -0.372 -5.197 1.00 0.00 C ATOM 0 H ILE A 46 31.502 0.908 -4.691 1.00 0.00 H new ATOM 0 HA ILE A 46 29.272 2.560 -4.129 1.00 0.00 H new ATOM 0 HB ILE A 46 30.605 0.098 -3.031 1.00 0.00 H new ATOM 0 HG12 ILE A 46 28.079 -0.617 -3.346 1.00 0.00 H new ATOM 0 HG13 ILE A 46 27.861 0.952 -4.095 1.00 0.00 H new ATOM 0 HG21 ILE A 46 28.958 -0.135 -1.220 1.00 0.00 H new ATOM 0 HG22 ILE A 46 30.016 1.272 -0.963 1.00 0.00 H new ATOM 0 HG23 ILE A 46 28.354 1.505 -1.556 1.00 0.00 H new ATOM 0 HD11 ILE A 46 28.345 -0.774 -5.802 1.00 0.00 H new ATOM 0 HD12 ILE A 46 29.655 0.430 -5.743 1.00 0.00 H new ATOM 0 HD13 ILE A 46 29.876 -1.163 -4.982 1.00 0.00 H new ATOM 187 N THR A 47 31.834 3.267 -2.220 1.00 0.00 N ATOM 188 CA THR A 47 32.326 4.201 -1.131 1.00 0.00 C ATOM 189 C THR A 47 31.614 5.590 -1.134 1.00 0.00 C ATOM 190 O THR A 47 31.293 6.090 -0.075 1.00 0.00 O ATOM 191 CB THR A 47 33.848 4.345 -1.261 1.00 0.00 C ATOM 192 OG1 THR A 47 34.366 4.993 -0.094 1.00 0.00 O ATOM 193 CG2 THR A 47 34.224 5.121 -2.537 1.00 0.00 C ATOM 0 H THR A 47 32.578 2.763 -2.702 1.00 0.00 H new ATOM 0 HA THR A 47 32.073 3.760 -0.167 1.00 0.00 H new ATOM 0 HB THR A 47 34.292 3.353 -1.343 1.00 0.00 H new ATOM 0 HG1 THR A 47 34.880 5.784 -0.360 1.00 0.00 H new ATOM 0 HG21 THR A 47 35.308 5.208 -2.604 1.00 0.00 H new ATOM 0 HG22 THR A 47 33.848 4.588 -3.411 1.00 0.00 H new ATOM 0 HG23 THR A 47 33.782 6.117 -2.501 1.00 0.00 H new ATOM 201 N GLU A 48 31.350 6.196 -2.285 1.00 0.00 N ATOM 202 CA GLU A 48 30.616 7.542 -2.308 1.00 0.00 C ATOM 203 C GLU A 48 29.101 7.291 -2.217 1.00 0.00 C ATOM 204 O GLU A 48 28.372 8.112 -1.694 1.00 0.00 O ATOM 205 CB GLU A 48 30.895 8.353 -3.601 1.00 0.00 C ATOM 206 CG GLU A 48 32.315 8.101 -4.168 1.00 0.00 C ATOM 207 CD GLU A 48 32.309 7.049 -5.312 1.00 0.00 C ATOM 208 OE1 GLU A 48 31.298 6.885 -5.996 1.00 0.00 O ATOM 209 OE2 GLU A 48 33.336 6.417 -5.496 1.00 0.00 O ATOM 0 H GLU A 48 31.604 5.829 -3.202 1.00 0.00 H new ATOM 0 HA GLU A 48 30.981 8.121 -1.460 1.00 0.00 H new ATOM 0 HB2 GLU A 48 30.154 8.091 -4.357 1.00 0.00 H new ATOM 0 HB3 GLU A 48 30.775 9.416 -3.392 1.00 0.00 H new ATOM 0 HG2 GLU A 48 32.728 9.039 -4.540 1.00 0.00 H new ATOM 0 HG3 GLU A 48 32.970 7.760 -3.366 1.00 0.00 H new ATOM 216 N ARG A 49 28.638 6.150 -2.688 1.00 0.00 N ATOM 217 CA ARG A 49 27.200 5.787 -2.600 1.00 0.00 C ATOM 218 C ARG A 49 26.910 5.536 -1.118 1.00 0.00 C ATOM 219 O ARG A 49 25.976 6.091 -0.563 1.00 0.00 O ATOM 220 CB ARG A 49 26.945 4.512 -3.410 1.00 0.00 C ATOM 221 CG ARG A 49 27.606 4.604 -4.795 1.00 0.00 C ATOM 222 CD ARG A 49 26.844 5.601 -5.682 1.00 0.00 C ATOM 223 NE ARG A 49 27.586 6.902 -5.731 1.00 0.00 N ATOM 224 CZ ARG A 49 27.759 7.523 -6.867 1.00 0.00 C ATOM 225 NH1 ARG A 49 26.726 8.019 -7.494 1.00 0.00 N ATOM 226 NH2 ARG A 49 28.962 7.655 -7.362 1.00 0.00 N ATOM 0 H ARG A 49 29.221 5.445 -3.139 1.00 0.00 H new ATOM 0 HA ARG A 49 26.559 6.574 -2.998 1.00 0.00 H new ATOM 0 HB2 ARG A 49 27.337 3.649 -2.872 1.00 0.00 H new ATOM 0 HB3 ARG A 49 25.872 4.356 -3.524 1.00 0.00 H new ATOM 0 HG2 ARG A 49 28.644 4.919 -4.690 1.00 0.00 H new ATOM 0 HG3 ARG A 49 27.617 3.621 -5.267 1.00 0.00 H new ATOM 0 HD2 ARG A 49 26.733 5.196 -6.688 1.00 0.00 H new ATOM 0 HD3 ARG A 49 25.840 5.759 -5.289 1.00 0.00 H new ATOM 0 HE ARG A 49 27.958 7.305 -4.871 1.00 0.00 H new ATOM 0 HH11 ARG A 49 25.792 7.920 -7.096 1.00 0.00 H new ATOM 0 HH12 ARG A 49 26.853 8.505 -8.382 1.00 0.00 H new ATOM 0 HH21 ARG A 49 29.764 7.273 -6.861 1.00 0.00 H new ATOM 0 HH22 ARG A 49 29.098 8.140 -8.249 1.00 0.00 H new ATOM 240 N ALA A 50 27.761 4.751 -0.463 1.00 0.00 N ATOM 241 CA ALA A 50 27.613 4.513 0.996 1.00 0.00 C ATOM 242 C ALA A 50 27.935 5.827 1.708 1.00 0.00 C ATOM 243 O ALA A 50 27.228 6.238 2.606 1.00 0.00 O ATOM 244 CB ALA A 50 28.615 3.435 1.443 1.00 0.00 C ATOM 0 H ALA A 50 28.550 4.271 -0.896 1.00 0.00 H new ATOM 0 HA ALA A 50 26.603 4.178 1.233 1.00 0.00 H new ATOM 0 HB1 ALA A 50 28.507 3.260 2.513 1.00 0.00 H new ATOM 0 HB2 ALA A 50 28.419 2.509 0.902 1.00 0.00 H new ATOM 0 HB3 ALA A 50 29.630 3.771 1.231 1.00 0.00 H new ATOM 250 N GLU A 51 28.982 6.487 1.240 1.00 0.00 N ATOM 251 CA GLU A 51 29.476 7.791 1.734 1.00 0.00 C ATOM 252 C GLU A 51 29.834 7.816 3.251 1.00 0.00 C ATOM 253 O GLU A 51 30.898 8.320 3.589 1.00 0.00 O ATOM 254 CB GLU A 51 28.512 8.856 1.258 1.00 0.00 C ATOM 255 CG GLU A 51 27.503 9.249 2.343 1.00 0.00 C ATOM 256 CD GLU A 51 26.703 10.473 1.890 1.00 0.00 C ATOM 257 OE1 GLU A 51 25.683 10.285 1.249 1.00 0.00 O ATOM 258 OE2 GLU A 51 27.126 11.577 2.193 1.00 0.00 O ATOM 0 H GLU A 51 29.545 6.124 0.471 1.00 0.00 H new ATOM 0 HA GLU A 51 30.455 8.005 1.305 1.00 0.00 H new ATOM 0 HB2 GLU A 51 29.072 9.738 0.948 1.00 0.00 H new ATOM 0 HB3 GLU A 51 27.977 8.493 0.380 1.00 0.00 H new ATOM 0 HG2 GLU A 51 26.829 8.417 2.544 1.00 0.00 H new ATOM 0 HG3 GLU A 51 28.024 9.469 3.275 1.00 0.00 H new ATOM 265 N ASP A 52 29.028 7.246 4.167 1.00 0.00 N ATOM 266 CA ASP A 52 29.425 7.206 5.635 1.00 0.00 C ATOM 267 C ASP A 52 30.782 6.464 5.756 1.00 0.00 C ATOM 268 O ASP A 52 31.626 6.833 6.552 1.00 0.00 O ATOM 269 CB ASP A 52 28.352 6.482 6.478 1.00 0.00 C ATOM 270 CG ASP A 52 28.153 5.038 5.998 1.00 0.00 C ATOM 271 OD1 ASP A 52 28.889 4.167 6.448 1.00 0.00 O ATOM 272 OD2 ASP A 52 27.265 4.831 5.193 1.00 0.00 O ATOM 0 H ASP A 52 28.128 6.816 3.955 1.00 0.00 H new ATOM 0 HA ASP A 52 29.514 8.225 6.013 1.00 0.00 H new ATOM 0 HB2 ASP A 52 28.648 6.482 7.527 1.00 0.00 H new ATOM 0 HB3 ASP A 52 27.408 7.023 6.413 1.00 0.00 H new ATOM 277 N SER A 53 30.995 5.457 4.910 1.00 0.00 N ATOM 278 CA SER A 53 32.290 4.706 4.882 1.00 0.00 C ATOM 279 C SER A 53 33.161 5.261 3.719 1.00 0.00 C ATOM 280 O SER A 53 33.835 4.518 3.021 1.00 0.00 O ATOM 281 CB SER A 53 31.979 3.219 4.668 1.00 0.00 C ATOM 282 OG SER A 53 31.267 2.709 5.801 1.00 0.00 O ATOM 0 H SER A 53 30.306 5.130 4.233 1.00 0.00 H new ATOM 0 HA SER A 53 32.837 4.825 5.817 1.00 0.00 H new ATOM 0 HB2 SER A 53 31.385 3.088 3.763 1.00 0.00 H new ATOM 0 HB3 SER A 53 32.904 2.660 4.526 1.00 0.00 H new ATOM 0 HG SER A 53 30.454 3.238 5.941 1.00 0.00 H new ATOM 288 N GLY A 54 33.132 6.575 3.522 1.00 0.00 N ATOM 289 CA GLY A 54 33.922 7.249 2.436 1.00 0.00 C ATOM 290 C GLY A 54 34.440 8.598 2.967 1.00 0.00 C ATOM 291 O GLY A 54 35.636 8.835 2.999 1.00 0.00 O ATOM 0 H GLY A 54 32.576 7.216 4.088 1.00 0.00 H new ATOM 0 HA2 GLY A 54 34.756 6.618 2.129 1.00 0.00 H new ATOM 0 HA3 GLY A 54 33.298 7.404 1.556 1.00 0.00 H new ATOM 295 N ASN A 55 33.539 9.469 3.410 1.00 0.00 N ATOM 296 CA ASN A 55 33.961 10.803 3.977 1.00 0.00 C ATOM 297 C ASN A 55 34.746 10.618 5.302 1.00 0.00 C ATOM 298 O ASN A 55 35.492 11.501 5.689 1.00 0.00 O ATOM 299 CB ASN A 55 32.724 11.669 4.243 1.00 0.00 C ATOM 300 CG ASN A 55 33.153 13.101 4.520 1.00 0.00 C ATOM 301 OD1 ASN A 55 33.406 13.863 3.614 1.00 0.00 O ATOM 302 ND2 ASN A 55 33.245 13.501 5.751 1.00 0.00 N ATOM 0 H ASN A 55 32.532 9.309 3.401 1.00 0.00 H new ATOM 0 HA ASN A 55 34.609 11.292 3.249 1.00 0.00 H new ATOM 0 HB2 ASN A 55 32.055 11.639 3.383 1.00 0.00 H new ATOM 0 HB3 ASN A 55 32.168 11.275 5.093 1.00 0.00 H new ATOM 0 HD21 ASN A 55 33.531 14.458 5.956 1.00 0.00 H new ATOM 0 HD22 ASN A 55 33.032 12.858 6.513 1.00 0.00 H new ATOM 309 N GLU A 56 34.572 9.492 5.994 1.00 0.00 N ATOM 310 CA GLU A 56 35.297 9.240 7.290 1.00 0.00 C ATOM 311 C GLU A 56 36.819 9.363 7.081 1.00 0.00 C ATOM 312 O GLU A 56 37.473 10.143 7.754 1.00 0.00 O ATOM 313 CB GLU A 56 34.958 7.822 7.782 1.00 0.00 C ATOM 314 CG GLU A 56 35.460 7.622 9.219 1.00 0.00 C ATOM 315 CD GLU A 56 36.420 6.430 9.268 1.00 0.00 C ATOM 316 OE1 GLU A 56 37.506 6.548 8.725 1.00 0.00 O ATOM 317 OE2 GLU A 56 36.050 5.420 9.844 1.00 0.00 O ATOM 0 H GLU A 56 33.951 8.736 5.705 1.00 0.00 H new ATOM 0 HA GLU A 56 34.984 9.977 8.029 1.00 0.00 H new ATOM 0 HB2 GLU A 56 33.880 7.663 7.741 1.00 0.00 H new ATOM 0 HB3 GLU A 56 35.414 7.083 7.124 1.00 0.00 H new ATOM 0 HG2 GLU A 56 35.965 8.523 9.567 1.00 0.00 H new ATOM 0 HG3 GLU A 56 34.617 7.451 9.889 1.00 0.00 H new ATOM 324 N SER A 57 37.377 8.593 6.160 1.00 0.00 N ATOM 325 CA SER A 57 38.864 8.640 5.889 1.00 0.00 C ATOM 326 C SER A 57 39.202 9.432 4.602 1.00 0.00 C ATOM 327 O SER A 57 40.293 9.961 4.485 1.00 0.00 O ATOM 328 CB SER A 57 39.402 7.209 5.768 1.00 0.00 C ATOM 329 OG SER A 57 39.693 6.702 7.070 1.00 0.00 O ATOM 0 H SER A 57 36.862 7.930 5.581 1.00 0.00 H new ATOM 0 HA SER A 57 39.337 9.157 6.724 1.00 0.00 H new ATOM 0 HB2 SER A 57 38.668 6.573 5.273 1.00 0.00 H new ATOM 0 HB3 SER A 57 40.301 7.197 5.151 1.00 0.00 H new ATOM 0 HG SER A 57 38.861 6.617 7.581 1.00 0.00 H new ATOM 335 N GLU A 58 38.279 9.518 3.663 1.00 0.00 N ATOM 336 CA GLU A 58 38.502 10.269 2.377 1.00 0.00 C ATOM 337 C GLU A 58 39.735 9.722 1.617 1.00 0.00 C ATOM 338 O GLU A 58 40.789 10.348 1.585 1.00 0.00 O ATOM 339 CB GLU A 58 38.673 11.767 2.682 1.00 0.00 C ATOM 340 CG GLU A 58 37.348 12.334 3.202 1.00 0.00 C ATOM 341 CD GLU A 58 37.525 13.807 3.579 1.00 0.00 C ATOM 342 OE1 GLU A 58 38.213 14.068 4.552 1.00 0.00 O ATOM 343 OE2 GLU A 58 36.967 14.645 2.891 1.00 0.00 O ATOM 0 H GLU A 58 37.357 9.087 3.738 1.00 0.00 H new ATOM 0 HA GLU A 58 37.633 10.130 1.734 1.00 0.00 H new ATOM 0 HB2 GLU A 58 39.459 11.911 3.423 1.00 0.00 H new ATOM 0 HB3 GLU A 58 38.981 12.300 1.783 1.00 0.00 H new ATOM 0 HG2 GLU A 58 36.576 12.235 2.439 1.00 0.00 H new ATOM 0 HG3 GLU A 58 37.014 11.765 4.070 1.00 0.00 H new ATOM 350 N GLY A 59 39.597 8.565 0.981 1.00 0.00 N ATOM 351 CA GLY A 59 40.736 7.979 0.192 1.00 0.00 C ATOM 352 C GLY A 59 40.887 6.476 0.444 1.00 0.00 C ATOM 353 O GLY A 59 40.839 5.686 -0.490 1.00 0.00 O ATOM 0 H GLY A 59 38.743 8.007 0.979 1.00 0.00 H new ATOM 0 HA2 GLY A 59 40.570 8.155 -0.871 1.00 0.00 H new ATOM 0 HA3 GLY A 59 41.663 8.487 0.459 1.00 0.00 H new ATOM 357 N ASP A 60 41.089 6.088 1.687 1.00 0.00 N ATOM 358 CA ASP A 60 41.280 4.635 2.032 1.00 0.00 C ATOM 359 C ASP A 60 40.124 3.749 1.539 1.00 0.00 C ATOM 360 O ASP A 60 40.316 2.562 1.331 1.00 0.00 O ATOM 361 CB ASP A 60 41.419 4.494 3.546 1.00 0.00 C ATOM 362 CG ASP A 60 41.865 3.072 3.890 1.00 0.00 C ATOM 363 OD1 ASP A 60 43.054 2.811 3.811 1.00 0.00 O ATOM 364 OD2 ASP A 60 41.010 2.268 4.224 1.00 0.00 O ATOM 0 H ASP A 60 41.130 6.722 2.485 1.00 0.00 H new ATOM 0 HA ASP A 60 42.183 4.295 1.525 1.00 0.00 H new ATOM 0 HB2 ASP A 60 42.144 5.215 3.923 1.00 0.00 H new ATOM 0 HB3 ASP A 60 40.468 4.715 4.031 1.00 0.00 H new ATOM 369 N GLN A 61 38.942 4.297 1.358 1.00 0.00 N ATOM 370 CA GLN A 61 37.778 3.484 0.882 1.00 0.00 C ATOM 371 C GLN A 61 37.513 3.715 -0.639 1.00 0.00 C ATOM 372 O GLN A 61 36.602 3.123 -1.204 1.00 0.00 O ATOM 373 CB GLN A 61 36.533 3.866 1.700 1.00 0.00 C ATOM 374 CG GLN A 61 36.840 3.810 3.213 1.00 0.00 C ATOM 375 CD GLN A 61 36.631 5.185 3.879 1.00 0.00 C ATOM 376 OE1 GLN A 61 36.234 5.252 5.024 1.00 0.00 O ATOM 377 NE2 GLN A 61 36.879 6.291 3.230 1.00 0.00 N ATOM 0 H GLN A 61 38.735 5.282 1.522 1.00 0.00 H new ATOM 0 HA GLN A 61 38.005 2.427 1.022 1.00 0.00 H new ATOM 0 HB2 GLN A 61 36.205 4.869 1.427 1.00 0.00 H new ATOM 0 HB3 GLN A 61 35.713 3.187 1.464 1.00 0.00 H new ATOM 0 HG2 GLN A 61 36.196 3.071 3.690 1.00 0.00 H new ATOM 0 HG3 GLN A 61 37.868 3.482 3.366 1.00 0.00 H new ATOM 0 HE21 GLN A 61 37.213 6.253 2.267 1.00 0.00 H new ATOM 0 HE22 GLN A 61 36.738 7.192 3.686 1.00 0.00 H new ATOM 386 N GLU A 62 38.293 4.563 -1.302 1.00 0.00 N ATOM 387 CA GLU A 62 38.081 4.843 -2.767 1.00 0.00 C ATOM 388 C GLU A 62 39.257 4.276 -3.588 1.00 0.00 C ATOM 389 O GLU A 62 39.044 3.760 -4.672 1.00 0.00 O ATOM 390 CB GLU A 62 37.912 6.369 -3.058 1.00 0.00 C ATOM 391 CG GLU A 62 38.141 7.270 -1.811 1.00 0.00 C ATOM 392 CD GLU A 62 37.070 7.033 -0.716 1.00 0.00 C ATOM 393 OE1 GLU A 62 35.884 7.179 -1.002 1.00 0.00 O ATOM 394 OE2 GLU A 62 37.464 6.716 0.406 1.00 0.00 O ATOM 0 H GLU A 62 39.070 5.073 -0.882 1.00 0.00 H new ATOM 0 HA GLU A 62 37.155 4.350 -3.063 1.00 0.00 H new ATOM 0 HB2 GLU A 62 38.613 6.661 -3.840 1.00 0.00 H new ATOM 0 HB3 GLU A 62 36.909 6.548 -3.446 1.00 0.00 H new ATOM 0 HG2 GLU A 62 39.130 7.073 -1.398 1.00 0.00 H new ATOM 0 HG3 GLU A 62 38.125 8.317 -2.113 1.00 0.00 H new ATOM 401 N GLU A 63 40.483 4.347 -3.076 1.00 0.00 N ATOM 402 CA GLU A 63 41.666 3.791 -3.815 1.00 0.00 C ATOM 403 C GLU A 63 42.360 2.700 -2.949 1.00 0.00 C ATOM 404 O GLU A 63 43.583 2.646 -2.868 1.00 0.00 O ATOM 405 CB GLU A 63 42.638 4.951 -4.118 1.00 0.00 C ATOM 406 CG GLU A 63 42.928 5.011 -5.626 1.00 0.00 C ATOM 407 CD GLU A 63 41.692 5.506 -6.380 1.00 0.00 C ATOM 408 OE1 GLU A 63 41.556 6.709 -6.531 1.00 0.00 O ATOM 409 OE2 GLU A 63 40.905 4.674 -6.800 1.00 0.00 O ATOM 0 H GLU A 63 40.705 4.770 -2.174 1.00 0.00 H new ATOM 0 HA GLU A 63 41.350 3.329 -4.750 1.00 0.00 H new ATOM 0 HB2 GLU A 63 42.207 5.895 -3.784 1.00 0.00 H new ATOM 0 HB3 GLU A 63 43.567 4.812 -3.566 1.00 0.00 H new ATOM 0 HG2 GLU A 63 43.770 5.676 -5.816 1.00 0.00 H new ATOM 0 HG3 GLU A 63 43.214 4.024 -5.989 1.00 0.00 H new ATOM 416 N LEU A 64 41.580 1.824 -2.306 1.00 0.00 N ATOM 417 CA LEU A 64 42.185 0.733 -1.439 1.00 0.00 C ATOM 418 C LEU A 64 41.104 -0.238 -0.900 1.00 0.00 C ATOM 419 O LEU A 64 41.345 -1.429 -0.861 1.00 0.00 O ATOM 420 CB LEU A 64 42.910 1.372 -0.238 1.00 0.00 C ATOM 421 CG LEU A 64 44.037 0.450 0.252 1.00 0.00 C ATOM 422 CD1 LEU A 64 45.195 0.462 -0.753 1.00 0.00 C ATOM 423 CD2 LEU A 64 44.543 0.944 1.615 1.00 0.00 C ATOM 0 H LEU A 64 40.561 1.822 -2.347 1.00 0.00 H new ATOM 0 HA LEU A 64 42.882 0.169 -2.059 1.00 0.00 H new ATOM 0 HB2 LEU A 64 43.321 2.340 -0.525 1.00 0.00 H new ATOM 0 HB3 LEU A 64 42.201 1.553 0.570 1.00 0.00 H new ATOM 0 HG LEU A 64 43.653 -0.566 0.347 1.00 0.00 H new ATOM 0 HD11 LEU A 64 45.991 -0.194 -0.399 1.00 0.00 H new ATOM 0 HD12 LEU A 64 44.840 0.111 -1.722 1.00 0.00 H new ATOM 0 HD13 LEU A 64 45.579 1.477 -0.853 1.00 0.00 H new ATOM 0 HD21 LEU A 64 45.343 0.291 1.965 1.00 0.00 H new ATOM 0 HD22 LEU A 64 44.922 1.961 1.516 1.00 0.00 H new ATOM 0 HD23 LEU A 64 43.724 0.931 2.334 1.00 0.00 H new ATOM 435 N SER A 65 39.958 0.302 -0.463 1.00 0.00 N ATOM 436 CA SER A 65 38.786 -0.469 0.133 1.00 0.00 C ATOM 437 C SER A 65 38.733 -1.963 -0.229 1.00 0.00 C ATOM 438 O SER A 65 38.473 -2.759 0.654 1.00 0.00 O ATOM 439 CB SER A 65 37.471 0.188 -0.311 1.00 0.00 C ATOM 440 OG SER A 65 36.477 0.022 0.701 1.00 0.00 O ATOM 0 H SER A 65 39.786 1.307 -0.501 1.00 0.00 H new ATOM 0 HA SER A 65 38.930 -0.425 1.213 1.00 0.00 H new ATOM 0 HB2 SER A 65 37.632 1.249 -0.504 1.00 0.00 H new ATOM 0 HB3 SER A 65 37.129 -0.258 -1.245 1.00 0.00 H new ATOM 0 HG SER A 65 36.853 0.266 1.572 1.00 0.00 H new ATOM 446 N ALA A 66 38.947 -2.327 -1.509 1.00 0.00 N ATOM 447 CA ALA A 66 38.913 -3.772 -2.008 1.00 0.00 C ATOM 448 C ALA A 66 39.001 -4.786 -0.858 1.00 0.00 C ATOM 449 O ALA A 66 38.035 -5.461 -0.547 1.00 0.00 O ATOM 450 CB ALA A 66 40.080 -3.982 -2.989 1.00 0.00 C ATOM 0 H ALA A 66 39.150 -1.652 -2.246 1.00 0.00 H new ATOM 0 HA ALA A 66 37.959 -3.941 -2.507 1.00 0.00 H new ATOM 0 HB1 ALA A 66 40.069 -5.009 -3.354 1.00 0.00 H new ATOM 0 HB2 ALA A 66 39.976 -3.297 -3.831 1.00 0.00 H new ATOM 0 HB3 ALA A 66 41.024 -3.789 -2.479 1.00 0.00 H new ATOM 456 N LEU A 67 40.126 -4.825 -0.190 1.00 0.00 N ATOM 457 CA LEU A 67 40.292 -5.718 0.997 1.00 0.00 C ATOM 458 C LEU A 67 40.084 -4.836 2.237 1.00 0.00 C ATOM 459 O LEU A 67 38.995 -4.792 2.784 1.00 0.00 O ATOM 460 CB LEU A 67 41.678 -6.426 1.009 1.00 0.00 C ATOM 461 CG LEU A 67 42.728 -5.695 0.146 1.00 0.00 C ATOM 462 CD1 LEU A 67 44.116 -5.945 0.714 1.00 0.00 C ATOM 463 CD2 LEU A 67 42.660 -6.215 -1.295 1.00 0.00 C ATOM 0 H LEU A 67 40.949 -4.268 -0.420 1.00 0.00 H new ATOM 0 HA LEU A 67 39.564 -6.529 0.973 1.00 0.00 H new ATOM 0 HB2 LEU A 67 42.039 -6.491 2.035 1.00 0.00 H new ATOM 0 HB3 LEU A 67 41.563 -7.447 0.646 1.00 0.00 H new ATOM 0 HG LEU A 67 42.522 -4.625 0.154 1.00 0.00 H new ATOM 0 HD11 LEU A 67 44.857 -5.429 0.104 1.00 0.00 H new ATOM 0 HD12 LEU A 67 44.163 -5.571 1.737 1.00 0.00 H new ATOM 0 HD13 LEU A 67 44.324 -7.015 0.709 1.00 0.00 H new ATOM 0 HD21 LEU A 67 43.402 -5.698 -1.904 1.00 0.00 H new ATOM 0 HD22 LEU A 67 42.864 -7.286 -1.305 1.00 0.00 H new ATOM 0 HD23 LEU A 67 41.665 -6.031 -1.702 1.00 0.00 H new ATOM 475 N VAL A 68 41.102 -4.091 2.619 1.00 0.00 N ATOM 476 CA VAL A 68 41.045 -3.125 3.768 1.00 0.00 C ATOM 477 C VAL A 68 40.311 -3.730 4.992 1.00 0.00 C ATOM 478 O VAL A 68 39.215 -3.319 5.362 1.00 0.00 O ATOM 479 CB VAL A 68 40.376 -1.837 3.261 1.00 0.00 C ATOM 480 CG1 VAL A 68 40.272 -0.791 4.378 1.00 0.00 C ATOM 481 CG2 VAL A 68 41.217 -1.238 2.130 1.00 0.00 C ATOM 0 H VAL A 68 42.011 -4.117 2.157 1.00 0.00 H new ATOM 0 HA VAL A 68 42.051 -2.899 4.121 1.00 0.00 H new ATOM 0 HB VAL A 68 39.376 -2.094 2.912 1.00 0.00 H new ATOM 0 HG11 VAL A 68 39.795 0.109 3.990 1.00 0.00 H new ATOM 0 HG12 VAL A 68 39.677 -1.193 5.198 1.00 0.00 H new ATOM 0 HG13 VAL A 68 41.270 -0.545 4.740 1.00 0.00 H new ATOM 0 HG21 VAL A 68 40.744 -0.325 1.769 1.00 0.00 H new ATOM 0 HG22 VAL A 68 42.215 -1.007 2.502 1.00 0.00 H new ATOM 0 HG23 VAL A 68 41.291 -1.955 1.313 1.00 0.00 H new ATOM 491 N GLU A 69 40.934 -4.702 5.627 1.00 0.00 N ATOM 492 CA GLU A 69 40.325 -5.345 6.853 1.00 0.00 C ATOM 493 C GLU A 69 40.630 -4.530 8.141 1.00 0.00 C ATOM 494 O GLU A 69 40.144 -4.870 9.210 1.00 0.00 O ATOM 495 CB GLU A 69 40.857 -6.776 7.027 1.00 0.00 C ATOM 496 CG GLU A 69 42.386 -6.784 7.224 1.00 0.00 C ATOM 497 CD GLU A 69 43.070 -7.303 5.958 1.00 0.00 C ATOM 498 OE1 GLU A 69 43.146 -6.547 5.003 1.00 0.00 O ATOM 499 OE2 GLU A 69 43.502 -8.443 5.965 1.00 0.00 O ATOM 0 H GLU A 69 41.840 -5.081 5.351 1.00 0.00 H new ATOM 0 HA GLU A 69 39.246 -5.366 6.703 1.00 0.00 H new ATOM 0 HB2 GLU A 69 40.375 -7.244 7.885 1.00 0.00 H new ATOM 0 HB3 GLU A 69 40.598 -7.372 6.152 1.00 0.00 H new ATOM 0 HG2 GLU A 69 42.738 -5.778 7.452 1.00 0.00 H new ATOM 0 HG3 GLU A 69 42.649 -7.413 8.074 1.00 0.00 H new ATOM 506 N ARG A 70 41.419 -3.473 8.038 1.00 0.00 N ATOM 507 CA ARG A 70 41.780 -2.606 9.217 1.00 0.00 C ATOM 508 C ARG A 70 40.538 -1.802 9.670 1.00 0.00 C ATOM 509 O ARG A 70 40.449 -0.594 9.467 1.00 0.00 O ATOM 510 CB ARG A 70 42.909 -1.644 8.787 1.00 0.00 C ATOM 511 CG ARG A 70 43.950 -1.512 9.905 1.00 0.00 C ATOM 512 CD ARG A 70 44.728 -0.202 9.726 1.00 0.00 C ATOM 513 NE ARG A 70 43.819 0.961 9.975 1.00 0.00 N ATOM 514 CZ ARG A 70 43.274 1.135 11.147 1.00 0.00 C ATOM 515 NH1 ARG A 70 44.001 1.567 12.142 1.00 0.00 N ATOM 516 NH2 ARG A 70 42.005 0.882 11.319 1.00 0.00 N ATOM 0 H ARG A 70 41.838 -3.169 7.159 1.00 0.00 H new ATOM 0 HA ARG A 70 42.118 -3.222 10.051 1.00 0.00 H new ATOM 0 HB2 ARG A 70 43.385 -2.014 7.879 1.00 0.00 H new ATOM 0 HB3 ARG A 70 42.492 -0.665 8.552 1.00 0.00 H new ATOM 0 HG2 ARG A 70 43.459 -1.526 10.878 1.00 0.00 H new ATOM 0 HG3 ARG A 70 44.634 -2.360 9.882 1.00 0.00 H new ATOM 0 HD2 ARG A 70 45.571 -0.171 10.416 1.00 0.00 H new ATOM 0 HD3 ARG A 70 45.139 -0.146 8.718 1.00 0.00 H new ATOM 0 HE ARG A 70 43.625 1.622 9.223 1.00 0.00 H new ATOM 0 HH11 ARG A 70 44.991 1.767 12.001 1.00 0.00 H new ATOM 0 HH12 ARG A 70 43.579 1.704 13.060 1.00 0.00 H new ATOM 0 HH21 ARG A 70 41.441 0.549 10.537 1.00 0.00 H new ATOM 0 HH22 ARG A 70 41.578 1.018 12.235 1.00 0.00 H new ATOM 530 N GLY A 71 39.574 -2.471 10.270 1.00 0.00 N ATOM 531 CA GLY A 71 38.320 -1.793 10.722 1.00 0.00 C ATOM 532 C GLY A 71 37.247 -1.871 9.615 1.00 0.00 C ATOM 533 O GLY A 71 36.314 -1.088 9.636 1.00 0.00 O ATOM 0 H GLY A 71 39.609 -3.471 10.466 1.00 0.00 H new ATOM 0 HA2 GLY A 71 37.950 -2.265 11.632 1.00 0.00 H new ATOM 0 HA3 GLY A 71 38.528 -0.751 10.965 1.00 0.00 H new ATOM 537 N HIS A 72 37.359 -2.820 8.665 1.00 0.00 N ATOM 538 CA HIS A 72 36.345 -2.976 7.544 1.00 0.00 C ATOM 539 C HIS A 72 35.997 -1.592 6.941 1.00 0.00 C ATOM 540 O HIS A 72 34.838 -1.192 6.886 1.00 0.00 O ATOM 541 CB HIS A 72 35.044 -3.730 8.004 1.00 0.00 C ATOM 542 CG HIS A 72 34.788 -3.668 9.498 1.00 0.00 C ATOM 543 ND1 HIS A 72 33.574 -3.247 10.018 1.00 0.00 N ATOM 544 CD2 HIS A 72 35.551 -4.018 10.581 1.00 0.00 C ATOM 545 CE1 HIS A 72 33.642 -3.363 11.358 1.00 0.00 C ATOM 546 NE2 HIS A 72 34.826 -3.829 11.753 1.00 0.00 N ATOM 0 H HIS A 72 38.123 -3.494 8.630 1.00 0.00 H new ATOM 0 HA HIS A 72 36.806 -3.596 6.775 1.00 0.00 H new ATOM 0 HB2 HIS A 72 34.187 -3.305 7.481 1.00 0.00 H new ATOM 0 HB3 HIS A 72 35.116 -4.775 7.702 1.00 0.00 H new ATOM 0 HD1 HIS A 72 32.774 -2.910 9.483 1.00 0.00 H new ATOM 0 HD2 HIS A 72 36.565 -4.386 10.532 1.00 0.00 H new ATOM 0 HE1 HIS A 72 32.836 -3.109 12.030 1.00 0.00 H new ATOM 554 N LEU A 73 37.008 -0.849 6.503 1.00 0.00 N ATOM 555 CA LEU A 73 36.758 0.516 5.924 1.00 0.00 C ATOM 556 C LEU A 73 36.258 0.368 4.468 1.00 0.00 C ATOM 557 O LEU A 73 36.990 0.546 3.497 1.00 0.00 O ATOM 558 CB LEU A 73 38.049 1.362 6.020 1.00 0.00 C ATOM 559 CG LEU A 73 38.132 2.076 7.392 1.00 0.00 C ATOM 560 CD1 LEU A 73 36.952 3.043 7.554 1.00 0.00 C ATOM 561 CD2 LEU A 73 38.115 1.049 8.546 1.00 0.00 C ATOM 0 H LEU A 73 37.987 -1.134 6.525 1.00 0.00 H new ATOM 0 HA LEU A 73 35.984 1.037 6.488 1.00 0.00 H new ATOM 0 HB2 LEU A 73 38.921 0.722 5.884 1.00 0.00 H new ATOM 0 HB3 LEU A 73 38.067 2.100 5.218 1.00 0.00 H new ATOM 0 HG LEU A 73 39.068 2.633 7.429 1.00 0.00 H new ATOM 0 HD11 LEU A 73 37.019 3.540 8.522 1.00 0.00 H new ATOM 0 HD12 LEU A 73 36.981 3.789 6.760 1.00 0.00 H new ATOM 0 HD13 LEU A 73 36.016 2.488 7.496 1.00 0.00 H new ATOM 0 HD21 LEU A 73 38.174 1.573 9.500 1.00 0.00 H new ATOM 0 HD22 LEU A 73 37.191 0.472 8.506 1.00 0.00 H new ATOM 0 HD23 LEU A 73 38.968 0.377 8.448 1.00 0.00 H new ATOM 573 N ALA A 74 34.994 0.013 4.340 1.00 0.00 N ATOM 574 CA ALA A 74 34.341 -0.198 3.003 1.00 0.00 C ATOM 575 C ALA A 74 32.793 -0.112 3.196 1.00 0.00 C ATOM 576 O ALA A 74 32.365 0.435 4.200 1.00 0.00 O ATOM 577 CB ALA A 74 34.768 -1.583 2.517 1.00 0.00 C ATOM 0 H ALA A 74 34.372 -0.143 5.133 1.00 0.00 H new ATOM 0 HA ALA A 74 34.634 0.553 2.269 1.00 0.00 H new ATOM 0 HB1 ALA A 74 34.317 -1.783 1.545 1.00 0.00 H new ATOM 0 HB2 ALA A 74 35.854 -1.618 2.427 1.00 0.00 H new ATOM 0 HB3 ALA A 74 34.438 -2.337 3.232 1.00 0.00 H new ATOM 583 N PRO A 75 32.001 -0.658 2.259 1.00 0.00 N ATOM 584 CA PRO A 75 30.510 -0.599 2.460 1.00 0.00 C ATOM 585 C PRO A 75 30.014 -1.361 3.711 1.00 0.00 C ATOM 586 O PRO A 75 29.963 -0.759 4.755 1.00 0.00 O ATOM 587 CB PRO A 75 29.907 -1.108 1.137 1.00 0.00 C ATOM 588 CG PRO A 75 31.031 -1.885 0.454 1.00 0.00 C ATOM 589 CD PRO A 75 32.298 -1.137 0.874 1.00 0.00 C ATOM 0 HA PRO A 75 30.182 0.418 2.676 1.00 0.00 H new ATOM 0 HB2 PRO A 75 29.042 -1.746 1.319 1.00 0.00 H new ATOM 0 HB3 PRO A 75 29.567 -0.280 0.515 1.00 0.00 H new ATOM 0 HG2 PRO A 75 31.054 -2.925 0.780 1.00 0.00 H new ATOM 0 HG3 PRO A 75 30.911 -1.893 -0.629 1.00 0.00 H new ATOM 0 HD2 PRO A 75 33.170 -1.791 0.857 1.00 0.00 H new ATOM 0 HD3 PRO A 75 32.510 -0.305 0.202 1.00 0.00 H new ATOM 597 N TRP A 76 29.608 -2.632 3.588 1.00 0.00 N ATOM 598 CA TRP A 76 29.035 -3.498 4.732 1.00 0.00 C ATOM 599 C TRP A 76 28.367 -2.666 5.851 1.00 0.00 C ATOM 600 O TRP A 76 27.159 -2.522 5.849 1.00 0.00 O ATOM 601 CB TRP A 76 30.063 -4.488 5.362 1.00 0.00 C ATOM 602 CG TRP A 76 31.461 -4.279 4.901 1.00 0.00 C ATOM 603 CD1 TRP A 76 32.471 -3.763 5.634 1.00 0.00 C ATOM 604 CD2 TRP A 76 32.007 -4.621 3.618 1.00 0.00 C ATOM 605 NE1 TRP A 76 33.625 -3.785 4.863 1.00 0.00 N ATOM 606 CE2 TRP A 76 33.379 -4.306 3.602 1.00 0.00 C ATOM 607 CE3 TRP A 76 31.431 -5.174 2.476 1.00 0.00 C ATOM 608 CZ2 TRP A 76 34.163 -4.545 2.470 1.00 0.00 C ATOM 609 CZ3 TRP A 76 32.202 -5.409 1.337 1.00 0.00 C ATOM 610 CH2 TRP A 76 33.569 -5.098 1.331 1.00 0.00 C ATOM 0 H TRP A 76 29.651 -3.131 2.700 1.00 0.00 H new ATOM 0 HA TRP A 76 28.268 -4.093 4.236 1.00 0.00 H new ATOM 0 HB2 TRP A 76 30.030 -4.389 6.447 1.00 0.00 H new ATOM 0 HB3 TRP A 76 29.762 -5.509 5.126 1.00 0.00 H new ATOM 0 HD1 TRP A 76 32.394 -3.396 6.647 1.00 0.00 H new ATOM 0 HE1 TRP A 76 34.537 -3.460 5.183 1.00 0.00 H new ATOM 0 HE3 TRP A 76 30.380 -5.423 2.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 35.216 -4.305 2.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 31.743 -5.833 0.456 1.00 0.00 H new ATOM 0 HH2 TRP A 76 34.162 -5.285 0.448 1.00 0.00 H new ATOM 621 N ASP A 77 29.154 -2.100 6.772 1.00 0.00 N ATOM 622 CA ASP A 77 28.601 -1.231 7.899 1.00 0.00 C ATOM 623 C ASP A 77 27.602 -0.182 7.348 1.00 0.00 C ATOM 624 O ASP A 77 26.633 0.151 8.012 1.00 0.00 O ATOM 625 CB ASP A 77 29.752 -0.508 8.610 1.00 0.00 C ATOM 626 CG ASP A 77 30.644 -1.529 9.313 1.00 0.00 C ATOM 627 OD1 ASP A 77 31.422 -2.176 8.626 1.00 0.00 O ATOM 628 OD2 ASP A 77 30.537 -1.653 10.519 1.00 0.00 O ATOM 0 H ASP A 77 30.168 -2.206 6.789 1.00 0.00 H new ATOM 0 HA ASP A 77 28.078 -1.878 8.603 1.00 0.00 H new ATOM 0 HB2 ASP A 77 30.336 0.064 7.889 1.00 0.00 H new ATOM 0 HB3 ASP A 77 29.355 0.203 9.335 1.00 0.00 H new ATOM 633 N VAL A 78 27.823 0.297 6.115 1.00 0.00 N ATOM 634 CA VAL A 78 26.903 1.276 5.424 1.00 0.00 C ATOM 635 C VAL A 78 25.408 0.866 5.591 1.00 0.00 C ATOM 636 O VAL A 78 24.543 1.725 5.684 1.00 0.00 O ATOM 637 CB VAL A 78 27.272 1.299 3.905 1.00 0.00 C ATOM 638 CG1 VAL A 78 27.029 -0.078 3.248 1.00 0.00 C ATOM 639 CG2 VAL A 78 26.417 2.346 3.184 1.00 0.00 C ATOM 0 H VAL A 78 28.632 0.033 5.553 1.00 0.00 H new ATOM 0 HA VAL A 78 27.028 2.262 5.872 1.00 0.00 H new ATOM 0 HB VAL A 78 28.330 1.547 3.821 1.00 0.00 H new ATOM 0 HG11 VAL A 78 27.295 -0.029 2.192 1.00 0.00 H new ATOM 0 HG12 VAL A 78 27.643 -0.831 3.743 1.00 0.00 H new ATOM 0 HG13 VAL A 78 25.977 -0.347 3.345 1.00 0.00 H new ATOM 0 HG21 VAL A 78 26.676 2.361 2.125 1.00 0.00 H new ATOM 0 HG22 VAL A 78 25.362 2.095 3.296 1.00 0.00 H new ATOM 0 HG23 VAL A 78 26.604 3.329 3.617 1.00 0.00 H new ATOM 649 N ASP A 79 25.124 -0.441 5.614 1.00 0.00 N ATOM 650 CA ASP A 79 23.713 -0.946 5.754 1.00 0.00 C ATOM 651 C ASP A 79 22.973 -0.262 6.931 1.00 0.00 C ATOM 652 O ASP A 79 21.775 -0.044 6.848 1.00 0.00 O ATOM 653 CB ASP A 79 23.748 -2.488 5.930 1.00 0.00 C ATOM 654 CG ASP A 79 24.140 -2.904 7.362 1.00 0.00 C ATOM 655 OD1 ASP A 79 25.138 -2.409 7.865 1.00 0.00 O ATOM 656 OD2 ASP A 79 23.438 -3.726 7.923 1.00 0.00 O ATOM 0 H ASP A 79 25.827 -1.176 5.540 1.00 0.00 H new ATOM 0 HA ASP A 79 23.155 -0.696 4.852 1.00 0.00 H new ATOM 0 HB2 ASP A 79 22.769 -2.901 5.689 1.00 0.00 H new ATOM 0 HB3 ASP A 79 24.458 -2.916 5.222 1.00 0.00 H new ATOM 661 N ASP A 80 23.667 0.070 8.017 1.00 0.00 N ATOM 662 CA ASP A 80 22.995 0.735 9.192 1.00 0.00 C ATOM 663 C ASP A 80 23.578 2.156 9.443 1.00 0.00 C ATOM 664 O ASP A 80 23.614 2.629 10.572 1.00 0.00 O ATOM 665 CB ASP A 80 23.187 -0.152 10.436 1.00 0.00 C ATOM 666 CG ASP A 80 22.053 -1.176 10.518 1.00 0.00 C ATOM 667 OD1 ASP A 80 20.932 -0.767 10.772 1.00 0.00 O ATOM 668 OD2 ASP A 80 22.324 -2.348 10.327 1.00 0.00 O ATOM 0 H ASP A 80 24.667 -0.094 8.133 1.00 0.00 H new ATOM 0 HA ASP A 80 21.933 0.852 8.978 1.00 0.00 H new ATOM 0 HB2 ASP A 80 24.149 -0.663 10.386 1.00 0.00 H new ATOM 0 HB3 ASP A 80 23.200 0.464 11.335 1.00 0.00 H new ATOM 673 N LEU A 81 24.018 2.848 8.397 1.00 0.00 N ATOM 674 CA LEU A 81 24.582 4.234 8.565 1.00 0.00 C ATOM 675 C LEU A 81 24.218 5.099 7.349 1.00 0.00 C ATOM 676 O LEU A 81 24.468 4.663 6.230 1.00 0.00 O ATOM 677 CB LEU A 81 26.110 4.154 8.692 1.00 0.00 C ATOM 678 CG LEU A 81 26.525 4.255 10.166 1.00 0.00 C ATOM 679 CD1 LEU A 81 27.987 3.822 10.316 1.00 0.00 C ATOM 680 CD2 LEU A 81 26.378 5.703 10.645 1.00 0.00 C ATOM 681 OXT LEU A 81 23.707 6.187 7.557 1.00 0.00 O ATOM 0 H LEU A 81 24.008 2.506 7.436 1.00 0.00 H new ATOM 0 HA LEU A 81 24.161 4.683 9.465 1.00 0.00 H new ATOM 0 HB2 LEU A 81 26.469 3.216 8.269 1.00 0.00 H new ATOM 0 HB3 LEU A 81 26.572 4.959 8.120 1.00 0.00 H new ATOM 0 HG LEU A 81 25.885 3.606 10.764 1.00 0.00 H new ATOM 0 HD11 LEU A 81 28.282 3.894 11.363 1.00 0.00 H new ATOM 0 HD12 LEU A 81 28.098 2.792 9.977 1.00 0.00 H new ATOM 0 HD13 LEU A 81 28.623 4.472 9.715 1.00 0.00 H new ATOM 0 HD21 LEU A 81 26.673 5.772 11.692 1.00 0.00 H new ATOM 0 HD22 LEU A 81 27.016 6.351 10.045 1.00 0.00 H new ATOM 0 HD23 LEU A 81 25.340 6.017 10.540 1.00 0.00 H new TER 693 LEU A 81