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= 0.609 K(o=0.61,f=-5.1!) USER MOD Single : A 47 THR OG1 : rot -146:sc= 0.733 USER MOD Single : A 53 SER OG : rot 63:sc= 0.686 USER MOD Single : A 55 ASN : amide:sc= 0.446 K(o=0.45,f=-1.7) USER MOD Single : A 57 SER OG : rot 71:sc= 1.19 USER MOD Single : A 61 GLN : amide:sc= -1.65 K(o=-1.6,f=-6.7!) USER MOD Single : A 65 SER OG : rot -145:sc= 1.08 USER MOD Single : A 72 HIS : no HE2:sc= -1.76 K(o=-1.8,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 37 36.866 -6.311 -13.319 1.00 0.00 N ATOM 2 CA LEU A 37 36.174 -7.182 -12.309 1.00 0.00 C ATOM 3 C LEU A 37 35.117 -6.357 -11.554 1.00 0.00 C ATOM 4 O LEU A 37 35.440 -5.324 -10.983 1.00 0.00 O ATOM 5 CB LEU A 37 37.199 -7.736 -11.299 1.00 0.00 C ATOM 6 CG LEU A 37 37.792 -9.056 -11.817 1.00 0.00 C ATOM 7 CD1 LEU A 37 39.102 -9.356 -11.078 1.00 0.00 C ATOM 8 CD2 LEU A 37 36.798 -10.198 -11.571 1.00 0.00 C ATOM 0 HA LEU A 37 35.693 -8.011 -12.828 1.00 0.00 H new ATOM 0 HB2 LEU A 37 37.995 -7.008 -11.141 1.00 0.00 H new ATOM 0 HB3 LEU A 37 36.719 -7.898 -10.334 1.00 0.00 H new ATOM 0 HG LEU A 37 37.988 -8.967 -12.886 1.00 0.00 H new ATOM 0 HD11 LEU A 37 39.521 -10.292 -11.446 1.00 0.00 H new ATOM 0 HD12 LEU A 37 39.812 -8.547 -11.252 1.00 0.00 H new ATOM 0 HD13 LEU A 37 38.905 -9.442 -10.009 1.00 0.00 H new ATOM 0 HD21 LEU A 37 37.220 -11.133 -11.939 1.00 0.00 H new ATOM 0 HD22 LEU A 37 36.600 -10.285 -10.503 1.00 0.00 H new ATOM 0 HD23 LEU A 37 35.866 -9.989 -12.097 1.00 0.00 H new ATOM 22 N GLN A 38 33.869 -6.808 -11.554 1.00 0.00 N ATOM 23 CA GLN A 38 32.771 -6.063 -10.834 1.00 0.00 C ATOM 24 C GLN A 38 33.043 -6.039 -9.318 1.00 0.00 C ATOM 25 O GLN A 38 32.763 -5.047 -8.656 1.00 0.00 O ATOM 26 CB GLN A 38 31.409 -6.727 -11.110 1.00 0.00 C ATOM 27 CG GLN A 38 31.066 -6.628 -12.608 1.00 0.00 C ATOM 28 CD GLN A 38 31.301 -7.983 -13.289 1.00 0.00 C ATOM 29 OE1 GLN A 38 32.424 -8.429 -13.398 1.00 0.00 O ATOM 30 NE2 GLN A 38 30.290 -8.666 -13.752 1.00 0.00 N ATOM 0 H GLN A 38 33.567 -7.662 -12.024 1.00 0.00 H new ATOM 0 HA GLN A 38 32.749 -5.038 -11.204 1.00 0.00 H new ATOM 0 HB2 GLN A 38 31.437 -7.773 -10.804 1.00 0.00 H new ATOM 0 HB3 GLN A 38 30.633 -6.242 -10.518 1.00 0.00 H new ATOM 0 HG2 GLN A 38 30.027 -6.324 -12.733 1.00 0.00 H new ATOM 0 HG3 GLN A 38 31.681 -5.862 -13.081 1.00 0.00 H new ATOM 0 HE21 GLN A 38 29.343 -8.298 -13.664 1.00 0.00 H new ATOM 0 HE22 GLN A 38 30.447 -9.568 -14.202 1.00 0.00 H new ATOM 39 N ILE A 39 33.607 -7.104 -8.780 1.00 0.00 N ATOM 40 CA ILE A 39 33.934 -7.144 -7.312 1.00 0.00 C ATOM 41 C ILE A 39 34.979 -6.061 -7.017 1.00 0.00 C ATOM 42 O ILE A 39 35.818 -5.753 -7.851 1.00 0.00 O ATOM 43 CB ILE A 39 34.452 -8.537 -6.907 1.00 0.00 C ATOM 44 CG1 ILE A 39 33.262 -9.504 -6.989 1.00 0.00 C ATOM 45 CG2 ILE A 39 35.018 -8.500 -5.465 1.00 0.00 C ATOM 46 CD1 ILE A 39 33.672 -10.935 -6.588 1.00 0.00 C ATOM 0 H ILE A 39 33.855 -7.948 -9.297 1.00 0.00 H new ATOM 0 HA ILE A 39 33.035 -6.951 -6.727 1.00 0.00 H new ATOM 0 HB ILE A 39 35.256 -8.859 -7.569 1.00 0.00 H new ATOM 0 HG12 ILE A 39 32.463 -9.156 -6.335 1.00 0.00 H new ATOM 0 HG13 ILE A 39 32.864 -9.509 -8.004 1.00 0.00 H new ATOM 0 HG21 ILE A 39 35.381 -9.491 -5.191 1.00 0.00 H new ATOM 0 HG22 ILE A 39 35.840 -7.786 -5.415 1.00 0.00 H new ATOM 0 HG23 ILE A 39 34.232 -8.197 -4.773 1.00 0.00 H new ATOM 0 HD11 ILE A 39 32.807 -11.594 -6.657 1.00 0.00 H new ATOM 0 HD12 ILE A 39 34.454 -11.291 -7.259 1.00 0.00 H new ATOM 0 HD13 ILE A 39 34.046 -10.933 -5.564 1.00 0.00 H new ATOM 58 N ASP A 40 34.867 -5.435 -5.852 1.00 0.00 N ATOM 59 CA ASP A 40 35.753 -4.294 -5.426 1.00 0.00 C ATOM 60 C ASP A 40 35.363 -2.994 -6.174 1.00 0.00 C ATOM 61 O ASP A 40 35.558 -1.908 -5.644 1.00 0.00 O ATOM 62 CB ASP A 40 37.225 -4.647 -5.618 1.00 0.00 C ATOM 63 CG ASP A 40 38.129 -3.505 -5.132 1.00 0.00 C ATOM 64 OD1 ASP A 40 38.474 -3.515 -3.962 1.00 0.00 O ATOM 65 OD2 ASP A 40 38.444 -2.635 -5.932 1.00 0.00 O ATOM 0 H ASP A 40 34.165 -5.685 -5.155 1.00 0.00 H new ATOM 0 HA ASP A 40 35.604 -4.115 -4.361 1.00 0.00 H new ATOM 0 HB2 ASP A 40 37.459 -5.560 -5.070 1.00 0.00 H new ATOM 0 HB3 ASP A 40 37.421 -4.848 -6.671 1.00 0.00 H new ATOM 70 N ARG A 41 34.772 -3.088 -7.354 1.00 0.00 N ATOM 71 CA ARG A 41 34.323 -1.887 -8.072 1.00 0.00 C ATOM 72 C ARG A 41 33.085 -1.391 -7.343 1.00 0.00 C ATOM 73 O ARG A 41 33.048 -0.255 -6.946 1.00 0.00 O ATOM 74 CB ARG A 41 34.004 -2.242 -9.526 1.00 0.00 C ATOM 75 CG ARG A 41 35.292 -2.203 -10.358 1.00 0.00 C ATOM 76 CD ARG A 41 35.851 -0.764 -10.398 1.00 0.00 C ATOM 77 NE ARG A 41 37.293 -0.741 -9.964 1.00 0.00 N ATOM 78 CZ ARG A 41 37.646 -1.201 -8.791 1.00 0.00 C ATOM 79 NH1 ARG A 41 37.443 -0.488 -7.714 1.00 0.00 N ATOM 80 NH2 ARG A 41 38.215 -2.367 -8.706 1.00 0.00 N ATOM 0 H ARG A 41 34.590 -3.968 -7.837 1.00 0.00 H new ATOM 0 HA ARG A 41 35.091 -1.113 -8.091 1.00 0.00 H new ATOM 0 HB2 ARG A 41 33.554 -3.234 -9.579 1.00 0.00 H new ATOM 0 HB3 ARG A 41 33.276 -1.540 -9.931 1.00 0.00 H new ATOM 0 HG2 ARG A 41 36.033 -2.878 -9.929 1.00 0.00 H new ATOM 0 HG3 ARG A 41 35.091 -2.552 -11.371 1.00 0.00 H new ATOM 0 HD2 ARG A 41 35.763 -0.362 -11.408 1.00 0.00 H new ATOM 0 HD3 ARG A 41 35.260 -0.121 -9.747 1.00 0.00 H new ATOM 0 HE ARG A 41 38.002 -0.363 -10.592 1.00 0.00 H new ATOM 0 HH11 ARG A 41 37.008 0.432 -7.786 1.00 0.00 H new ATOM 0 HH12 ARG A 41 37.720 -0.851 -6.802 1.00 0.00 H new ATOM 0 HH21 ARG A 41 38.383 -2.915 -9.550 1.00 0.00 H new ATOM 0 HH22 ARG A 41 38.493 -2.733 -7.796 1.00 0.00 H new ATOM 94 N LEU A 42 32.098 -2.261 -7.109 1.00 0.00 N ATOM 95 CA LEU A 42 30.864 -1.871 -6.344 1.00 0.00 C ATOM 96 C LEU A 42 31.246 -1.316 -4.973 1.00 0.00 C ATOM 97 O LEU A 42 30.790 -0.266 -4.558 1.00 0.00 O ATOM 98 CB LEU A 42 29.996 -3.136 -6.210 1.00 0.00 C ATOM 99 CG LEU A 42 30.499 -4.211 -5.215 1.00 0.00 C ATOM 100 CD1 LEU A 42 29.360 -5.171 -4.978 1.00 0.00 C ATOM 101 CD2 LEU A 42 31.653 -5.012 -5.821 1.00 0.00 C ATOM 0 H LEU A 42 32.108 -3.231 -7.424 1.00 0.00 H new ATOM 0 HA LEU A 42 30.311 -1.088 -6.863 1.00 0.00 H new ATOM 0 HB2 LEU A 42 28.994 -2.833 -5.908 1.00 0.00 H new ATOM 0 HB3 LEU A 42 29.907 -3.596 -7.194 1.00 0.00 H new ATOM 0 HG LEU A 42 30.837 -3.727 -4.299 1.00 0.00 H new ATOM 0 HD11 LEU A 42 29.677 -5.946 -4.280 1.00 0.00 H new ATOM 0 HD12 LEU A 42 28.510 -4.631 -4.560 1.00 0.00 H new ATOM 0 HD13 LEU A 42 29.069 -5.631 -5.923 1.00 0.00 H new ATOM 0 HD21 LEU A 42 31.991 -5.761 -5.105 1.00 0.00 H new ATOM 0 HD22 LEU A 42 31.314 -5.506 -6.731 1.00 0.00 H new ATOM 0 HD23 LEU A 42 32.477 -4.340 -6.059 1.00 0.00 H new ATOM 113 N ILE A 43 32.120 -2.029 -4.313 1.00 0.00 N ATOM 114 CA ILE A 43 32.666 -1.642 -2.965 1.00 0.00 C ATOM 115 C ILE A 43 33.275 -0.225 -3.051 1.00 0.00 C ATOM 116 O ILE A 43 33.079 0.605 -2.178 1.00 0.00 O ATOM 117 CB ILE A 43 33.759 -2.672 -2.591 1.00 0.00 C ATOM 118 CG1 ILE A 43 33.156 -4.093 -2.542 1.00 0.00 C ATOM 119 CG2 ILE A 43 34.367 -2.344 -1.231 1.00 0.00 C ATOM 120 CD1 ILE A 43 34.262 -5.130 -2.341 1.00 0.00 C ATOM 0 H ILE A 43 32.499 -2.907 -4.667 1.00 0.00 H new ATOM 0 HA ILE A 43 31.881 -1.636 -2.209 1.00 0.00 H new ATOM 0 HB ILE A 43 34.538 -2.628 -3.352 1.00 0.00 H new ATOM 0 HG12 ILE A 43 32.432 -4.161 -1.730 1.00 0.00 H new ATOM 0 HG13 ILE A 43 32.618 -4.300 -3.467 1.00 0.00 H new ATOM 0 HG21 ILE A 43 35.133 -3.080 -0.988 1.00 0.00 H new ATOM 0 HG22 ILE A 43 34.815 -1.351 -1.263 1.00 0.00 H new ATOM 0 HG23 ILE A 43 33.588 -2.366 -0.469 1.00 0.00 H new ATOM 0 HD11 ILE A 43 33.824 -6.128 -2.308 1.00 0.00 H new ATOM 0 HD12 ILE A 43 34.970 -5.072 -3.168 1.00 0.00 H new ATOM 0 HD13 ILE A 43 34.781 -4.931 -1.404 1.00 0.00 H new ATOM 132 N ASP A 44 33.986 0.026 -4.122 1.00 0.00 N ATOM 133 CA ASP A 44 34.620 1.354 -4.361 1.00 0.00 C ATOM 134 C ASP A 44 33.580 2.361 -4.929 1.00 0.00 C ATOM 135 O ASP A 44 33.740 3.556 -4.810 1.00 0.00 O ATOM 136 CB ASP A 44 35.743 1.092 -5.376 1.00 0.00 C ATOM 137 CG ASP A 44 36.406 2.363 -5.938 1.00 0.00 C ATOM 138 OD1 ASP A 44 36.633 3.296 -5.194 1.00 0.00 O ATOM 139 OD2 ASP A 44 36.706 2.350 -7.124 1.00 0.00 O ATOM 0 H ASP A 44 34.156 -0.657 -4.860 1.00 0.00 H new ATOM 0 HA ASP A 44 35.006 1.794 -3.441 1.00 0.00 H new ATOM 0 HB2 ASP A 44 36.508 0.478 -4.901 1.00 0.00 H new ATOM 0 HB3 ASP A 44 35.338 0.512 -6.205 1.00 0.00 H new ATOM 144 N ARG A 45 32.541 1.863 -5.551 1.00 0.00 N ATOM 145 CA ARG A 45 31.467 2.699 -6.149 1.00 0.00 C ATOM 146 C ARG A 45 30.556 3.221 -5.017 1.00 0.00 C ATOM 147 O ARG A 45 30.173 4.381 -5.012 1.00 0.00 O ATOM 148 CB ARG A 45 30.715 1.787 -7.168 1.00 0.00 C ATOM 149 CG ARG A 45 29.252 1.497 -6.793 1.00 0.00 C ATOM 150 CD ARG A 45 28.331 2.735 -6.970 1.00 0.00 C ATOM 151 NE ARG A 45 28.730 3.577 -8.155 1.00 0.00 N ATOM 152 CZ ARG A 45 28.517 4.871 -8.148 1.00 0.00 C ATOM 153 NH1 ARG A 45 29.095 5.623 -7.246 1.00 0.00 N ATOM 154 NH2 ARG A 45 27.721 5.402 -9.037 1.00 0.00 N ATOM 0 H ARG A 45 32.392 0.861 -5.671 1.00 0.00 H new ATOM 0 HA ARG A 45 31.846 3.577 -6.673 1.00 0.00 H new ATOM 0 HB2 ARG A 45 30.740 2.260 -8.150 1.00 0.00 H new ATOM 0 HB3 ARG A 45 31.250 0.842 -7.256 1.00 0.00 H new ATOM 0 HG2 ARG A 45 28.878 0.680 -7.410 1.00 0.00 H new ATOM 0 HG3 ARG A 45 29.207 1.161 -5.757 1.00 0.00 H new ATOM 0 HD2 ARG A 45 27.300 2.404 -7.093 1.00 0.00 H new ATOM 0 HD3 ARG A 45 28.365 3.343 -6.066 1.00 0.00 H new ATOM 0 HE ARG A 45 29.167 3.139 -8.965 1.00 0.00 H new ATOM 0 HH11 ARG A 45 29.710 5.202 -6.550 1.00 0.00 H new ATOM 0 HH12 ARG A 45 28.930 6.630 -7.240 1.00 0.00 H new ATOM 0 HH21 ARG A 45 27.268 4.811 -9.733 1.00 0.00 H new ATOM 0 HH22 ARG A 45 27.553 6.408 -9.035 1.00 0.00 H new ATOM 168 N ILE A 46 30.207 2.356 -4.082 1.00 0.00 N ATOM 169 CA ILE A 46 29.317 2.734 -2.944 1.00 0.00 C ATOM 170 C ILE A 46 30.005 3.762 -2.004 1.00 0.00 C ATOM 171 O ILE A 46 29.312 4.491 -1.322 1.00 0.00 O ATOM 172 CB ILE A 46 28.917 1.432 -2.194 1.00 0.00 C ATOM 173 CG1 ILE A 46 27.494 1.060 -2.618 1.00 0.00 C ATOM 174 CG2 ILE A 46 28.951 1.586 -0.663 1.00 0.00 C ATOM 175 CD1 ILE A 46 27.520 0.314 -3.954 1.00 0.00 C ATOM 0 H ILE A 46 30.514 1.383 -4.068 1.00 0.00 H new ATOM 0 HA ILE A 46 28.419 3.227 -3.318 1.00 0.00 H new ATOM 0 HB ILE A 46 29.640 0.660 -2.456 1.00 0.00 H new ATOM 0 HG12 ILE A 46 27.030 0.437 -1.854 1.00 0.00 H new ATOM 0 HG13 ILE A 46 26.886 1.960 -2.707 1.00 0.00 H new ATOM 0 HG21 ILE A 46 28.662 0.644 -0.196 1.00 0.00 H new ATOM 0 HG22 ILE A 46 29.959 1.854 -0.347 1.00 0.00 H new ATOM 0 HG23 ILE A 46 28.256 2.369 -0.361 1.00 0.00 H new ATOM 0 HD11 ILE A 46 26.502 0.054 -4.246 1.00 0.00 H new ATOM 0 HD12 ILE A 46 27.965 0.951 -4.718 1.00 0.00 H new ATOM 0 HD13 ILE A 46 28.111 -0.596 -3.851 1.00 0.00 H new ATOM 187 N THR A 47 31.335 3.802 -1.932 1.00 0.00 N ATOM 188 CA THR A 47 32.038 4.763 -0.984 1.00 0.00 C ATOM 189 C THR A 47 31.455 6.192 -1.009 1.00 0.00 C ATOM 190 O THR A 47 31.325 6.787 0.030 1.00 0.00 O ATOM 191 CB THR A 47 33.538 4.809 -1.275 1.00 0.00 C ATOM 192 OG1 THR A 47 34.177 5.600 -0.276 1.00 0.00 O ATOM 193 CG2 THR A 47 33.817 5.388 -2.673 1.00 0.00 C ATOM 0 H THR A 47 31.959 3.215 -2.485 1.00 0.00 H new ATOM 0 HA THR A 47 31.867 4.371 0.018 1.00 0.00 H new ATOM 0 HB THR A 47 33.934 3.794 -1.255 1.00 0.00 H new ATOM 0 HG1 THR A 47 34.933 6.080 -0.673 1.00 0.00 H new ATOM 0 HG21 THR A 47 34.892 5.408 -2.851 1.00 0.00 H new ATOM 0 HG22 THR A 47 33.336 4.765 -3.427 1.00 0.00 H new ATOM 0 HG23 THR A 47 33.421 6.402 -2.733 1.00 0.00 H new ATOM 201 N GLU A 48 31.105 6.733 -2.161 1.00 0.00 N ATOM 202 CA GLU A 48 30.512 8.129 -2.209 1.00 0.00 C ATOM 203 C GLU A 48 28.981 8.036 -2.147 1.00 0.00 C ATOM 204 O GLU A 48 28.344 8.938 -1.625 1.00 0.00 O ATOM 205 CB GLU A 48 30.953 8.886 -3.486 1.00 0.00 C ATOM 206 CG GLU A 48 30.709 8.050 -4.770 1.00 0.00 C ATOM 207 CD GLU A 48 29.979 8.877 -5.850 1.00 0.00 C ATOM 208 OE1 GLU A 48 30.397 9.995 -6.122 1.00 0.00 O ATOM 209 OE2 GLU A 48 29.021 8.357 -6.406 1.00 0.00 O ATOM 0 H GLU A 48 31.202 6.275 -3.067 1.00 0.00 H new ATOM 0 HA GLU A 48 30.879 8.690 -1.350 1.00 0.00 H new ATOM 0 HB2 GLU A 48 30.407 9.827 -3.557 1.00 0.00 H new ATOM 0 HB3 GLU A 48 32.011 9.136 -3.412 1.00 0.00 H new ATOM 0 HG2 GLU A 48 31.662 7.697 -5.163 1.00 0.00 H new ATOM 0 HG3 GLU A 48 30.119 7.167 -4.525 1.00 0.00 H new ATOM 216 N ARG A 49 28.390 6.949 -2.626 1.00 0.00 N ATOM 217 CA ARG A 49 26.913 6.773 -2.546 1.00 0.00 C ATOM 218 C ARG A 49 26.528 6.686 -1.069 1.00 0.00 C ATOM 219 O ARG A 49 25.537 7.265 -0.651 1.00 0.00 O ATOM 220 CB ARG A 49 26.517 5.472 -3.242 1.00 0.00 C ATOM 221 CG ARG A 49 27.054 5.456 -4.670 1.00 0.00 C ATOM 222 CD ARG A 49 25.929 5.072 -5.645 1.00 0.00 C ATOM 223 NE ARG A 49 24.948 6.200 -5.761 1.00 0.00 N ATOM 224 CZ ARG A 49 23.817 6.027 -6.391 1.00 0.00 C ATOM 225 NH1 ARG A 49 23.771 6.165 -7.687 1.00 0.00 N ATOM 226 NH2 ARG A 49 22.741 5.726 -5.717 1.00 0.00 N ATOM 0 H ARG A 49 28.886 6.177 -3.071 1.00 0.00 H new ATOM 0 HA ARG A 49 26.405 7.608 -3.029 1.00 0.00 H new ATOM 0 HB2 ARG A 49 26.910 4.620 -2.688 1.00 0.00 H new ATOM 0 HB3 ARG A 49 25.432 5.372 -3.252 1.00 0.00 H new ATOM 0 HG2 ARG A 49 27.453 6.437 -4.929 1.00 0.00 H new ATOM 0 HG3 ARG A 49 27.876 4.745 -4.751 1.00 0.00 H new ATOM 0 HD2 ARG A 49 26.348 4.840 -6.624 1.00 0.00 H new ATOM 0 HD3 ARG A 49 25.423 4.173 -5.294 1.00 0.00 H new ATOM 0 HE ARG A 49 25.165 7.106 -5.346 1.00 0.00 H new ATOM 0 HH11 ARG A 49 24.616 6.407 -8.204 1.00 0.00 H new ATOM 0 HH12 ARG A 49 22.890 6.031 -8.183 1.00 0.00 H new ATOM 0 HH21 ARG A 49 22.786 5.627 -4.703 1.00 0.00 H new ATOM 0 HH22 ARG A 49 21.855 5.590 -6.204 1.00 0.00 H new ATOM 240 N ALA A 50 27.325 5.983 -0.271 1.00 0.00 N ATOM 241 CA ALA A 50 27.036 5.875 1.190 1.00 0.00 C ATOM 242 C ALA A 50 27.839 6.920 1.969 1.00 0.00 C ATOM 243 O ALA A 50 27.387 7.416 2.985 1.00 0.00 O ATOM 244 CB ALA A 50 27.428 4.493 1.673 1.00 0.00 C ATOM 0 H ALA A 50 28.159 5.485 -0.582 1.00 0.00 H new ATOM 0 HA ALA A 50 25.972 6.046 1.354 1.00 0.00 H new ATOM 0 HB1 ALA A 50 27.219 4.408 2.739 1.00 0.00 H new ATOM 0 HB2 ALA A 50 26.855 3.742 1.130 1.00 0.00 H new ATOM 0 HB3 ALA A 50 28.492 4.334 1.498 1.00 0.00 H new ATOM 250 N GLU A 51 29.020 7.239 1.480 1.00 0.00 N ATOM 251 CA GLU A 51 29.950 8.237 2.083 1.00 0.00 C ATOM 252 C GLU A 51 30.448 7.889 3.526 1.00 0.00 C ATOM 253 O GLU A 51 31.581 8.218 3.846 1.00 0.00 O ATOM 254 CB GLU A 51 29.336 9.616 1.899 1.00 0.00 C ATOM 255 CG GLU A 51 28.598 10.113 3.155 1.00 0.00 C ATOM 256 CD GLU A 51 29.106 11.504 3.562 1.00 0.00 C ATOM 257 OE1 GLU A 51 30.264 11.610 3.939 1.00 0.00 O ATOM 258 OE2 GLU A 51 28.324 12.438 3.494 1.00 0.00 O ATOM 0 H GLU A 51 29.391 6.813 0.631 1.00 0.00 H new ATOM 0 HA GLU A 51 30.901 8.216 1.551 1.00 0.00 H new ATOM 0 HB2 GLU A 51 30.121 10.326 1.639 1.00 0.00 H new ATOM 0 HB3 GLU A 51 28.640 9.590 1.061 1.00 0.00 H new ATOM 0 HG2 GLU A 51 27.526 10.153 2.962 1.00 0.00 H new ATOM 0 HG3 GLU A 51 28.749 9.410 3.974 1.00 0.00 H new ATOM 265 N ASP A 52 29.671 7.194 4.373 1.00 0.00 N ATOM 266 CA ASP A 52 30.170 6.785 5.749 1.00 0.00 C ATOM 267 C ASP A 52 31.460 5.948 5.578 1.00 0.00 C ATOM 268 O ASP A 52 32.422 6.129 6.303 1.00 0.00 O ATOM 269 CB ASP A 52 29.111 5.934 6.486 1.00 0.00 C ATOM 270 CG ASP A 52 28.595 4.807 5.577 1.00 0.00 C ATOM 271 OD1 ASP A 52 27.672 5.074 4.820 1.00 0.00 O ATOM 272 OD2 ASP A 52 29.141 3.711 5.639 1.00 0.00 O ATOM 0 H ASP A 52 28.718 6.898 4.163 1.00 0.00 H new ATOM 0 HA ASP A 52 30.366 7.682 6.337 1.00 0.00 H new ATOM 0 HB2 ASP A 52 29.544 5.509 7.391 1.00 0.00 H new ATOM 0 HB3 ASP A 52 28.280 6.567 6.797 1.00 0.00 H new ATOM 277 N SER A 53 31.486 5.076 4.575 1.00 0.00 N ATOM 278 CA SER A 53 32.704 4.246 4.271 1.00 0.00 C ATOM 279 C SER A 53 33.567 4.982 3.209 1.00 0.00 C ATOM 280 O SER A 53 34.212 4.357 2.377 1.00 0.00 O ATOM 281 CB SER A 53 32.234 2.873 3.752 1.00 0.00 C ATOM 282 OG SER A 53 31.484 2.204 4.776 1.00 0.00 O ATOM 0 H SER A 53 30.698 4.908 3.949 1.00 0.00 H new ATOM 0 HA SER A 53 33.313 4.100 5.163 1.00 0.00 H new ATOM 0 HB2 SER A 53 31.619 3.000 2.861 1.00 0.00 H new ATOM 0 HB3 SER A 53 33.093 2.268 3.462 1.00 0.00 H new ATOM 0 HG SER A 53 30.678 2.722 4.983 1.00 0.00 H new ATOM 288 N GLY A 54 33.577 6.316 3.252 1.00 0.00 N ATOM 289 CA GLY A 54 34.365 7.143 2.288 1.00 0.00 C ATOM 290 C GLY A 54 35.080 8.282 3.033 1.00 0.00 C ATOM 291 O GLY A 54 36.276 8.429 2.906 1.00 0.00 O ATOM 0 H GLY A 54 33.054 6.862 3.937 1.00 0.00 H new ATOM 0 HA2 GLY A 54 35.096 6.519 1.774 1.00 0.00 H new ATOM 0 HA3 GLY A 54 33.704 7.555 1.525 1.00 0.00 H new ATOM 295 N ASN A 55 34.357 9.088 3.802 1.00 0.00 N ATOM 296 CA ASN A 55 35.016 10.224 4.555 1.00 0.00 C ATOM 297 C ASN A 55 35.939 9.701 5.685 1.00 0.00 C ATOM 298 O ASN A 55 36.871 10.393 6.064 1.00 0.00 O ATOM 299 CB ASN A 55 33.950 11.178 5.145 1.00 0.00 C ATOM 300 CG ASN A 55 33.086 10.477 6.193 1.00 0.00 C ATOM 301 OD1 ASN A 55 33.536 10.156 7.272 1.00 0.00 O ATOM 302 ND2 ASN A 55 31.838 10.250 5.927 1.00 0.00 N ATOM 0 H ASN A 55 33.349 9.008 3.938 1.00 0.00 H new ATOM 0 HA ASN A 55 35.631 10.772 3.842 1.00 0.00 H new ATOM 0 HB2 ASN A 55 34.442 12.040 5.596 1.00 0.00 H new ATOM 0 HB3 ASN A 55 33.316 11.556 4.343 1.00 0.00 H new ATOM 0 HD21 ASN A 55 31.241 9.804 6.623 1.00 0.00 H new ATOM 0 HD22 ASN A 55 31.453 10.517 5.021 1.00 0.00 H new ATOM 309 N GLU A 56 35.680 8.515 6.238 1.00 0.00 N ATOM 310 CA GLU A 56 36.543 7.980 7.355 1.00 0.00 C ATOM 311 C GLU A 56 38.015 7.864 6.887 1.00 0.00 C ATOM 312 O GLU A 56 38.923 8.160 7.647 1.00 0.00 O ATOM 313 CB GLU A 56 35.968 6.626 7.873 1.00 0.00 C ATOM 314 CG GLU A 56 36.671 5.389 7.271 1.00 0.00 C ATOM 315 CD GLU A 56 37.827 4.953 8.181 1.00 0.00 C ATOM 316 OE1 GLU A 56 37.555 4.393 9.232 1.00 0.00 O ATOM 317 OE2 GLU A 56 38.970 5.175 7.814 1.00 0.00 O ATOM 0 H GLU A 56 34.911 7.905 5.960 1.00 0.00 H new ATOM 0 HA GLU A 56 36.531 8.676 8.194 1.00 0.00 H new ATOM 0 HB2 GLU A 56 36.058 6.593 8.959 1.00 0.00 H new ATOM 0 HB3 GLU A 56 34.904 6.579 7.640 1.00 0.00 H new ATOM 0 HG2 GLU A 56 35.957 4.573 7.158 1.00 0.00 H new ATOM 0 HG3 GLU A 56 37.048 5.622 6.275 1.00 0.00 H new ATOM 324 N SER A 57 38.246 7.449 5.646 1.00 0.00 N ATOM 325 CA SER A 57 39.653 7.321 5.118 1.00 0.00 C ATOM 326 C SER A 57 39.904 8.217 3.875 1.00 0.00 C ATOM 327 O SER A 57 41.042 8.355 3.457 1.00 0.00 O ATOM 328 CB SER A 57 39.922 5.860 4.755 1.00 0.00 C ATOM 329 OG SER A 57 40.765 5.276 5.743 1.00 0.00 O ATOM 0 H SER A 57 37.516 7.195 4.980 1.00 0.00 H new ATOM 0 HA SER A 57 40.332 7.656 5.902 1.00 0.00 H new ATOM 0 HB2 SER A 57 38.983 5.311 4.691 1.00 0.00 H new ATOM 0 HB3 SER A 57 40.395 5.798 3.775 1.00 0.00 H new ATOM 0 HG SER A 57 40.264 5.167 6.578 1.00 0.00 H new ATOM 335 N GLU A 58 38.862 8.803 3.296 1.00 0.00 N ATOM 336 CA GLU A 58 38.972 9.695 2.083 1.00 0.00 C ATOM 337 C GLU A 58 39.305 8.871 0.827 1.00 0.00 C ATOM 338 O GLU A 58 38.523 8.853 -0.110 1.00 0.00 O ATOM 339 CB GLU A 58 40.025 10.799 2.292 1.00 0.00 C ATOM 340 CG GLU A 58 39.624 11.699 3.470 1.00 0.00 C ATOM 341 CD GLU A 58 38.534 12.678 3.027 1.00 0.00 C ATOM 342 OE1 GLU A 58 38.842 13.559 2.241 1.00 0.00 O ATOM 343 OE2 GLU A 58 37.413 12.533 3.486 1.00 0.00 O ATOM 0 H GLU A 58 37.906 8.691 3.632 1.00 0.00 H new ATOM 0 HA GLU A 58 38.004 10.174 1.939 1.00 0.00 H new ATOM 0 HB2 GLU A 58 41.000 10.350 2.483 1.00 0.00 H new ATOM 0 HB3 GLU A 58 40.121 11.396 1.385 1.00 0.00 H new ATOM 0 HG2 GLU A 58 39.263 11.090 4.299 1.00 0.00 H new ATOM 0 HG3 GLU A 58 40.493 12.248 3.833 1.00 0.00 H new ATOM 350 N GLY A 59 40.454 8.212 0.788 1.00 0.00 N ATOM 351 CA GLY A 59 40.844 7.406 -0.425 1.00 0.00 C ATOM 352 C GLY A 59 41.169 5.939 -0.102 1.00 0.00 C ATOM 353 O GLY A 59 41.029 5.096 -0.968 1.00 0.00 O ATOM 0 H GLY A 59 41.136 8.200 1.546 1.00 0.00 H new ATOM 0 HA2 GLY A 59 40.032 7.439 -1.151 1.00 0.00 H new ATOM 0 HA3 GLY A 59 41.712 7.868 -0.896 1.00 0.00 H new ATOM 357 N ASP A 60 41.620 5.636 1.103 1.00 0.00 N ATOM 358 CA ASP A 60 41.984 4.226 1.490 1.00 0.00 C ATOM 359 C ASP A 60 40.888 3.202 1.101 1.00 0.00 C ATOM 360 O ASP A 60 41.199 2.088 0.707 1.00 0.00 O ATOM 361 CB ASP A 60 42.222 4.204 3.011 1.00 0.00 C ATOM 362 CG ASP A 60 43.065 2.993 3.460 1.00 0.00 C ATOM 363 OD1 ASP A 60 43.968 2.588 2.736 1.00 0.00 O ATOM 364 OD2 ASP A 60 42.808 2.507 4.549 1.00 0.00 O ATOM 0 H ASP A 60 41.753 6.321 1.847 1.00 0.00 H new ATOM 0 HA ASP A 60 42.882 3.931 0.947 1.00 0.00 H new ATOM 0 HB2 ASP A 60 42.725 5.124 3.310 1.00 0.00 H new ATOM 0 HB3 ASP A 60 41.261 4.184 3.525 1.00 0.00 H new ATOM 369 N GLN A 61 39.630 3.580 1.196 1.00 0.00 N ATOM 370 CA GLN A 61 38.494 2.651 0.834 1.00 0.00 C ATOM 371 C GLN A 61 38.398 2.464 -0.697 1.00 0.00 C ATOM 372 O GLN A 61 37.862 1.475 -1.164 1.00 0.00 O ATOM 373 CB GLN A 61 37.144 3.202 1.359 1.00 0.00 C ATOM 374 CG GLN A 61 37.275 3.687 2.809 1.00 0.00 C ATOM 375 CD GLN A 61 37.110 5.218 2.918 1.00 0.00 C ATOM 376 OE1 GLN A 61 36.671 5.706 3.938 1.00 0.00 O ATOM 377 NE2 GLN A 61 37.448 6.016 1.930 1.00 0.00 N ATOM 0 H GLN A 61 39.335 4.504 1.513 1.00 0.00 H new ATOM 0 HA GLN A 61 38.700 1.688 1.302 1.00 0.00 H new ATOM 0 HB2 GLN A 61 36.812 4.024 0.725 1.00 0.00 H new ATOM 0 HB3 GLN A 61 36.382 2.425 1.299 1.00 0.00 H new ATOM 0 HG2 GLN A 61 36.523 3.195 3.426 1.00 0.00 H new ATOM 0 HG3 GLN A 61 38.249 3.397 3.203 1.00 0.00 H new ATOM 0 HE21 GLN A 61 37.819 5.626 1.064 1.00 0.00 H new ATOM 0 HE22 GLN A 61 37.339 7.025 2.030 1.00 0.00 H new ATOM 386 N GLU A 62 38.883 3.420 -1.464 1.00 0.00 N ATOM 387 CA GLU A 62 38.818 3.363 -2.960 1.00 0.00 C ATOM 388 C GLU A 62 40.135 2.797 -3.531 1.00 0.00 C ATOM 389 O GLU A 62 40.116 1.992 -4.448 1.00 0.00 O ATOM 390 CB GLU A 62 38.597 4.798 -3.495 1.00 0.00 C ATOM 391 CG GLU A 62 37.203 5.325 -3.058 1.00 0.00 C ATOM 392 CD GLU A 62 37.254 6.168 -1.754 1.00 0.00 C ATOM 393 OE1 GLU A 62 38.191 6.038 -0.966 1.00 0.00 O ATOM 394 OE2 GLU A 62 36.314 6.918 -1.550 1.00 0.00 O ATOM 0 H GLU A 62 39.333 4.260 -1.100 1.00 0.00 H new ATOM 0 HA GLU A 62 37.999 2.713 -3.267 1.00 0.00 H new ATOM 0 HB2 GLU A 62 39.378 5.459 -3.118 1.00 0.00 H new ATOM 0 HB3 GLU A 62 38.672 4.804 -4.582 1.00 0.00 H new ATOM 0 HG2 GLU A 62 36.782 5.932 -3.860 1.00 0.00 H new ATOM 0 HG3 GLU A 62 36.531 4.480 -2.912 1.00 0.00 H new ATOM 401 N GLU A 63 41.273 3.228 -3.002 1.00 0.00 N ATOM 402 CA GLU A 63 42.602 2.745 -3.508 1.00 0.00 C ATOM 403 C GLU A 63 42.955 1.364 -2.924 1.00 0.00 C ATOM 404 O GLU A 63 43.376 0.484 -3.658 1.00 0.00 O ATOM 405 CB GLU A 63 43.688 3.762 -3.121 1.00 0.00 C ATOM 406 CG GLU A 63 44.873 3.652 -4.086 1.00 0.00 C ATOM 407 CD GLU A 63 46.006 4.563 -3.608 1.00 0.00 C ATOM 408 OE1 GLU A 63 45.992 5.728 -3.967 1.00 0.00 O ATOM 409 OE2 GLU A 63 46.865 4.079 -2.890 1.00 0.00 O ATOM 0 H GLU A 63 41.330 3.899 -2.236 1.00 0.00 H new ATOM 0 HA GLU A 63 42.545 2.648 -4.592 1.00 0.00 H new ATOM 0 HB2 GLU A 63 43.279 4.772 -3.147 1.00 0.00 H new ATOM 0 HB3 GLU A 63 44.022 3.580 -2.099 1.00 0.00 H new ATOM 0 HG2 GLU A 63 45.219 2.620 -4.138 1.00 0.00 H new ATOM 0 HG3 GLU A 63 44.564 3.935 -5.092 1.00 0.00 H new ATOM 416 N LEU A 64 42.806 1.167 -1.618 1.00 0.00 N ATOM 417 CA LEU A 64 43.155 -0.159 -0.999 1.00 0.00 C ATOM 418 C LEU A 64 41.898 -1.037 -0.889 1.00 0.00 C ATOM 419 O LEU A 64 41.884 -2.138 -1.418 1.00 0.00 O ATOM 420 CB LEU A 64 43.770 0.048 0.401 1.00 0.00 C ATOM 421 CG LEU A 64 45.047 0.915 0.359 1.00 0.00 C ATOM 422 CD1 LEU A 64 45.906 0.605 1.591 1.00 0.00 C ATOM 423 CD2 LEU A 64 45.883 0.651 -0.907 1.00 0.00 C ATOM 0 H LEU A 64 42.459 1.869 -0.964 1.00 0.00 H new ATOM 0 HA LEU A 64 43.886 -0.658 -1.636 1.00 0.00 H new ATOM 0 HB2 LEU A 64 43.034 0.520 1.052 1.00 0.00 H new ATOM 0 HB3 LEU A 64 44.007 -0.922 0.838 1.00 0.00 H new ATOM 0 HG LEU A 64 44.738 1.960 0.350 1.00 0.00 H new ATOM 0 HD11 LEU A 64 46.810 1.214 1.567 1.00 0.00 H new ATOM 0 HD12 LEU A 64 45.340 0.830 2.495 1.00 0.00 H new ATOM 0 HD13 LEU A 64 46.180 -0.450 1.588 1.00 0.00 H new ATOM 0 HD21 LEU A 64 46.771 1.282 -0.894 1.00 0.00 H new ATOM 0 HD22 LEU A 64 46.183 -0.397 -0.933 1.00 0.00 H new ATOM 0 HD23 LEU A 64 45.287 0.880 -1.791 1.00 0.00 H new ATOM 435 N SER A 65 40.849 -0.544 -0.228 1.00 0.00 N ATOM 436 CA SER A 65 39.563 -1.311 -0.079 1.00 0.00 C ATOM 437 C SER A 65 39.787 -2.667 0.663 1.00 0.00 C ATOM 438 O SER A 65 39.696 -2.709 1.884 1.00 0.00 O ATOM 439 CB SER A 65 38.952 -1.497 -1.481 1.00 0.00 C ATOM 440 OG SER A 65 37.950 -2.511 -1.463 1.00 0.00 O ATOM 0 H SER A 65 40.842 0.374 0.217 1.00 0.00 H new ATOM 0 HA SER A 65 38.863 -0.753 0.543 1.00 0.00 H new ATOM 0 HB2 SER A 65 38.519 -0.557 -1.822 1.00 0.00 H new ATOM 0 HB3 SER A 65 39.734 -1.764 -2.192 1.00 0.00 H new ATOM 0 HG SER A 65 37.972 -3.007 -2.308 1.00 0.00 H new ATOM 446 N ALA A 66 40.057 -3.761 -0.054 1.00 0.00 N ATOM 447 CA ALA A 66 40.260 -5.112 0.598 1.00 0.00 C ATOM 448 C ALA A 66 41.385 -5.076 1.635 1.00 0.00 C ATOM 449 O ALA A 66 41.265 -5.671 2.695 1.00 0.00 O ATOM 450 CB ALA A 66 40.597 -6.156 -0.469 1.00 0.00 C ATOM 0 H ALA A 66 40.144 -3.767 -1.070 1.00 0.00 H new ATOM 0 HA ALA A 66 39.333 -5.376 1.107 1.00 0.00 H new ATOM 0 HB1 ALA A 66 40.742 -7.127 0.005 1.00 0.00 H new ATOM 0 HB2 ALA A 66 39.778 -6.221 -1.186 1.00 0.00 H new ATOM 0 HB3 ALA A 66 41.511 -5.865 -0.987 1.00 0.00 H new ATOM 456 N LEU A 67 42.454 -4.380 1.326 1.00 0.00 N ATOM 457 CA LEU A 67 43.630 -4.256 2.281 1.00 0.00 C ATOM 458 C LEU A 67 43.178 -3.524 3.548 1.00 0.00 C ATOM 459 O LEU A 67 43.639 -3.818 4.639 1.00 0.00 O ATOM 460 CB LEU A 67 44.803 -3.456 1.676 1.00 0.00 C ATOM 461 CG LEU A 67 44.861 -3.582 0.151 1.00 0.00 C ATOM 462 CD1 LEU A 67 46.039 -2.779 -0.378 1.00 0.00 C ATOM 463 CD2 LEU A 67 45.027 -5.053 -0.251 1.00 0.00 C ATOM 0 H LEU A 67 42.574 -3.882 0.444 1.00 0.00 H new ATOM 0 HA LEU A 67 43.972 -5.269 2.495 1.00 0.00 H new ATOM 0 HB2 LEU A 67 44.703 -2.405 1.949 1.00 0.00 H new ATOM 0 HB3 LEU A 67 45.741 -3.809 2.104 1.00 0.00 H new ATOM 0 HG LEU A 67 43.933 -3.199 -0.273 1.00 0.00 H new ATOM 0 HD11 LEU A 67 46.082 -2.868 -1.464 1.00 0.00 H new ATOM 0 HD12 LEU A 67 45.917 -1.731 -0.104 1.00 0.00 H new ATOM 0 HD13 LEU A 67 46.964 -3.162 0.054 1.00 0.00 H new ATOM 0 HD21 LEU A 67 45.067 -5.131 -1.337 1.00 0.00 H new ATOM 0 HD22 LEU A 67 45.951 -5.445 0.175 1.00 0.00 H new ATOM 0 HD23 LEU A 67 44.181 -5.630 0.123 1.00 0.00 H new ATOM 475 N VAL A 68 42.277 -2.581 3.389 1.00 0.00 N ATOM 476 CA VAL A 68 41.725 -1.776 4.545 1.00 0.00 C ATOM 477 C VAL A 68 40.758 -2.652 5.385 1.00 0.00 C ATOM 478 O VAL A 68 39.605 -2.305 5.620 1.00 0.00 O ATOM 479 CB VAL A 68 40.973 -0.528 4.025 1.00 0.00 C ATOM 480 CG1 VAL A 68 40.727 0.443 5.185 1.00 0.00 C ATOM 481 CG2 VAL A 68 41.792 0.185 2.946 1.00 0.00 C ATOM 0 H VAL A 68 41.887 -2.324 2.482 1.00 0.00 H new ATOM 0 HA VAL A 68 42.557 -1.452 5.170 1.00 0.00 H new ATOM 0 HB VAL A 68 40.024 -0.851 3.597 1.00 0.00 H new ATOM 0 HG11 VAL A 68 40.197 1.322 4.818 1.00 0.00 H new ATOM 0 HG12 VAL A 68 40.127 -0.049 5.950 1.00 0.00 H new ATOM 0 HG13 VAL A 68 41.682 0.748 5.613 1.00 0.00 H new ATOM 0 HG21 VAL A 68 41.246 1.060 2.593 1.00 0.00 H new ATOM 0 HG22 VAL A 68 42.749 0.499 3.363 1.00 0.00 H new ATOM 0 HG23 VAL A 68 41.965 -0.495 2.112 1.00 0.00 H new ATOM 491 N GLU A 69 41.236 -3.776 5.857 1.00 0.00 N ATOM 492 CA GLU A 69 40.402 -4.716 6.709 1.00 0.00 C ATOM 493 C GLU A 69 40.417 -4.287 8.201 1.00 0.00 C ATOM 494 O GLU A 69 40.492 -5.109 9.104 1.00 0.00 O ATOM 495 CB GLU A 69 40.932 -6.153 6.582 1.00 0.00 C ATOM 496 CG GLU A 69 42.390 -6.256 7.086 1.00 0.00 C ATOM 497 CD GLU A 69 42.856 -7.715 7.052 1.00 0.00 C ATOM 498 OE1 GLU A 69 43.038 -8.232 5.963 1.00 0.00 O ATOM 499 OE2 GLU A 69 43.025 -8.286 8.115 1.00 0.00 O ATOM 0 H GLU A 69 42.189 -4.099 5.690 1.00 0.00 H new ATOM 0 HA GLU A 69 39.374 -4.671 6.348 1.00 0.00 H new ATOM 0 HB2 GLU A 69 40.298 -6.830 7.155 1.00 0.00 H new ATOM 0 HB3 GLU A 69 40.881 -6.472 5.541 1.00 0.00 H new ATOM 0 HG2 GLU A 69 43.042 -5.643 6.464 1.00 0.00 H new ATOM 0 HG3 GLU A 69 42.460 -5.867 8.102 1.00 0.00 H new ATOM 506 N ARG A 70 40.293 -3.007 8.444 1.00 0.00 N ATOM 507 CA ARG A 70 40.239 -2.452 9.836 1.00 0.00 C ATOM 508 C ARG A 70 38.849 -2.810 10.383 1.00 0.00 C ATOM 509 O ARG A 70 37.928 -2.000 10.368 1.00 0.00 O ATOM 510 CB ARG A 70 40.421 -0.923 9.759 1.00 0.00 C ATOM 511 CG ARG A 70 41.824 -0.530 10.222 1.00 0.00 C ATOM 512 CD ARG A 70 42.050 0.952 9.919 1.00 0.00 C ATOM 513 NE ARG A 70 41.209 1.788 10.833 1.00 0.00 N ATOM 514 CZ ARG A 70 40.306 2.596 10.341 1.00 0.00 C ATOM 515 NH1 ARG A 70 40.677 3.598 9.591 1.00 0.00 N ATOM 516 NH2 ARG A 70 39.042 2.403 10.606 1.00 0.00 N ATOM 0 H ARG A 70 40.225 -2.299 7.713 1.00 0.00 H new ATOM 0 HA ARG A 70 41.019 -2.856 10.482 1.00 0.00 H new ATOM 0 HB2 ARG A 70 40.260 -0.582 8.736 1.00 0.00 H new ATOM 0 HB3 ARG A 70 39.674 -0.430 10.381 1.00 0.00 H new ATOM 0 HG2 ARG A 70 41.934 -0.717 11.290 1.00 0.00 H new ATOM 0 HG3 ARG A 70 42.573 -1.137 9.713 1.00 0.00 H new ATOM 0 HD2 ARG A 70 43.103 1.203 10.047 1.00 0.00 H new ATOM 0 HD3 ARG A 70 41.796 1.164 8.880 1.00 0.00 H new ATOM 0 HE ARG A 70 41.341 1.727 11.843 1.00 0.00 H new ATOM 0 HH11 ARG A 70 41.666 3.747 9.392 1.00 0.00 H new ATOM 0 HH12 ARG A 70 39.978 4.232 9.204 1.00 0.00 H new ATOM 0 HH21 ARG A 70 38.758 1.622 11.197 1.00 0.00 H new ATOM 0 HH22 ARG A 70 38.338 3.034 10.222 1.00 0.00 H new ATOM 530 N GLY A 71 38.666 -4.056 10.773 1.00 0.00 N ATOM 531 CA GLY A 71 37.322 -4.527 11.221 1.00 0.00 C ATOM 532 C GLY A 71 36.573 -4.961 9.951 1.00 0.00 C ATOM 533 O GLY A 71 36.237 -6.123 9.796 1.00 0.00 O ATOM 0 H GLY A 71 39.398 -4.765 10.798 1.00 0.00 H new ATOM 0 HA2 GLY A 71 37.414 -5.357 11.921 1.00 0.00 H new ATOM 0 HA3 GLY A 71 36.784 -3.733 11.738 1.00 0.00 H new ATOM 537 N HIS A 72 36.356 -4.025 9.030 1.00 0.00 N ATOM 538 CA HIS A 72 35.665 -4.336 7.719 1.00 0.00 C ATOM 539 C HIS A 72 35.493 -3.044 6.871 1.00 0.00 C ATOM 540 O HIS A 72 35.786 -3.055 5.690 1.00 0.00 O ATOM 541 CB HIS A 72 34.291 -5.009 7.936 1.00 0.00 C ATOM 542 CG HIS A 72 33.572 -4.469 9.157 1.00 0.00 C ATOM 543 ND1 HIS A 72 32.649 -3.442 9.077 1.00 0.00 N ATOM 544 CD2 HIS A 72 33.625 -4.819 10.485 1.00 0.00 C ATOM 545 CE1 HIS A 72 32.185 -3.214 10.321 1.00 0.00 C ATOM 546 NE2 HIS A 72 32.747 -4.026 11.216 1.00 0.00 N ATOM 0 H HIS A 72 36.633 -3.049 9.137 1.00 0.00 H new ATOM 0 HA HIS A 72 36.301 -5.039 7.180 1.00 0.00 H new ATOM 0 HB2 HIS A 72 33.670 -4.855 7.054 1.00 0.00 H new ATOM 0 HB3 HIS A 72 34.429 -6.085 8.045 1.00 0.00 H new ATOM 0 HD1 HIS A 72 32.370 -2.947 8.230 1.00 0.00 H new ATOM 0 HD2 HIS A 72 34.254 -5.593 10.899 1.00 0.00 H new ATOM 0 HE1 HIS A 72 31.447 -2.464 10.564 1.00 0.00 H new ATOM 554 N LEU A 73 35.033 -1.968 7.496 1.00 0.00 N ATOM 555 CA LEU A 73 34.811 -0.600 6.855 1.00 0.00 C ATOM 556 C LEU A 73 34.675 -0.603 5.293 1.00 0.00 C ATOM 557 O LEU A 73 35.654 -0.454 4.572 1.00 0.00 O ATOM 558 CB LEU A 73 35.977 0.323 7.273 1.00 0.00 C ATOM 559 CG LEU A 73 35.671 1.028 8.614 1.00 0.00 C ATOM 560 CD1 LEU A 73 34.406 1.887 8.486 1.00 0.00 C ATOM 561 CD2 LEU A 73 35.475 -0.012 9.727 1.00 0.00 C ATOM 0 H LEU A 73 34.787 -1.982 8.486 1.00 0.00 H new ATOM 0 HA LEU A 73 33.847 -0.244 7.218 1.00 0.00 H new ATOM 0 HB2 LEU A 73 36.893 -0.261 7.366 1.00 0.00 H new ATOM 0 HB3 LEU A 73 36.151 1.069 6.497 1.00 0.00 H new ATOM 0 HG LEU A 73 36.515 1.670 8.867 1.00 0.00 H new ATOM 0 HD11 LEU A 73 34.202 2.378 9.437 1.00 0.00 H new ATOM 0 HD12 LEU A 73 34.555 2.641 7.713 1.00 0.00 H new ATOM 0 HD13 LEU A 73 33.561 1.253 8.216 1.00 0.00 H new ATOM 0 HD21 LEU A 73 35.260 0.497 10.667 1.00 0.00 H new ATOM 0 HD22 LEU A 73 34.642 -0.667 9.470 1.00 0.00 H new ATOM 0 HD23 LEU A 73 36.383 -0.605 9.835 1.00 0.00 H new ATOM 573 N ALA A 74 33.447 -0.732 4.790 1.00 0.00 N ATOM 574 CA ALA A 74 33.158 -0.717 3.299 1.00 0.00 C ATOM 575 C ALA A 74 31.610 -0.799 3.077 1.00 0.00 C ATOM 576 O ALA A 74 30.872 -0.616 4.042 1.00 0.00 O ATOM 577 CB ALA A 74 33.857 -1.919 2.670 1.00 0.00 C ATOM 0 H ALA A 74 32.615 -0.850 5.369 1.00 0.00 H new ATOM 0 HA ALA A 74 33.525 0.200 2.838 1.00 0.00 H new ATOM 0 HB1 ALA A 74 33.665 -1.931 1.597 1.00 0.00 H new ATOM 0 HB2 ALA A 74 34.930 -1.849 2.846 1.00 0.00 H new ATOM 0 HB3 ALA A 74 33.476 -2.837 3.117 1.00 0.00 H new ATOM 583 N PRO A 75 31.147 -1.095 1.834 1.00 0.00 N ATOM 584 CA PRO A 75 29.636 -1.216 1.646 1.00 0.00 C ATOM 585 C PRO A 75 28.945 -2.116 2.673 1.00 0.00 C ATOM 586 O PRO A 75 27.805 -1.875 3.022 1.00 0.00 O ATOM 587 CB PRO A 75 29.456 -1.787 0.242 1.00 0.00 C ATOM 588 CG PRO A 75 30.800 -2.418 -0.099 1.00 0.00 C ATOM 589 CD PRO A 75 31.805 -1.450 0.531 1.00 0.00 C ATOM 0 HA PRO A 75 29.172 -0.240 1.785 1.00 0.00 H new ATOM 0 HB2 PRO A 75 28.655 -2.525 0.215 1.00 0.00 H new ATOM 0 HB3 PRO A 75 29.194 -1.006 -0.472 1.00 0.00 H new ATOM 0 HG2 PRO A 75 30.892 -3.422 0.316 1.00 0.00 H new ATOM 0 HG3 PRO A 75 30.944 -2.504 -1.176 1.00 0.00 H new ATOM 0 HD2 PRO A 75 32.778 -1.918 0.683 1.00 0.00 H new ATOM 0 HD3 PRO A 75 31.968 -0.571 -0.093 1.00 0.00 H new ATOM 597 N TRP A 76 29.626 -3.128 3.155 1.00 0.00 N ATOM 598 CA TRP A 76 29.023 -4.063 4.205 1.00 0.00 C ATOM 599 C TRP A 76 28.562 -3.235 5.430 1.00 0.00 C ATOM 600 O TRP A 76 27.519 -3.513 5.994 1.00 0.00 O ATOM 601 CB TRP A 76 29.980 -5.201 4.682 1.00 0.00 C ATOM 602 CG TRP A 76 31.415 -4.959 4.350 1.00 0.00 C ATOM 603 CD1 TRP A 76 32.352 -4.479 5.188 1.00 0.00 C ATOM 604 CD2 TRP A 76 32.073 -5.194 3.088 1.00 0.00 C ATOM 605 NE1 TRP A 76 33.563 -4.429 4.513 1.00 0.00 N ATOM 606 CE2 TRP A 76 33.434 -4.857 3.210 1.00 0.00 C ATOM 607 CE3 TRP A 76 31.607 -5.666 1.863 1.00 0.00 C ATOM 608 CZ2 TRP A 76 34.316 -4.990 2.141 1.00 0.00 C ATOM 609 CZ3 TRP A 76 32.481 -5.798 0.781 1.00 0.00 C ATOM 610 CH2 TRP A 76 33.837 -5.461 0.918 1.00 0.00 C ATOM 0 H TRP A 76 30.579 -3.362 2.876 1.00 0.00 H new ATOM 0 HA TRP A 76 28.182 -4.557 3.719 1.00 0.00 H new ATOM 0 HB2 TRP A 76 29.881 -5.318 5.761 1.00 0.00 H new ATOM 0 HB3 TRP A 76 29.665 -6.141 4.229 1.00 0.00 H new ATOM 0 HD1 TRP A 76 32.189 -4.183 6.214 1.00 0.00 H new ATOM 0 HE1 TRP A 76 34.439 -4.115 4.929 1.00 0.00 H new ATOM 0 HE3 TRP A 76 30.566 -5.931 1.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 35.358 -4.732 2.257 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 32.111 -6.161 -0.166 1.00 0.00 H new ATOM 0 HH2 TRP A 76 34.508 -5.566 0.078 1.00 0.00 H new ATOM 621 N ASP A 77 29.308 -2.196 5.794 1.00 0.00 N ATOM 622 CA ASP A 77 28.893 -1.294 6.924 1.00 0.00 C ATOM 623 C ASP A 77 27.621 -0.554 6.478 1.00 0.00 C ATOM 624 O ASP A 77 26.646 -0.485 7.209 1.00 0.00 O ATOM 625 CB ASP A 77 29.984 -0.244 7.204 1.00 0.00 C ATOM 626 CG ASP A 77 31.252 -0.905 7.741 1.00 0.00 C ATOM 627 OD1 ASP A 77 31.870 -1.659 7.003 1.00 0.00 O ATOM 628 OD2 ASP A 77 31.599 -0.650 8.882 1.00 0.00 O ATOM 0 H ASP A 77 30.189 -1.940 5.349 1.00 0.00 H new ATOM 0 HA ASP A 77 28.728 -1.885 7.825 1.00 0.00 H new ATOM 0 HB2 ASP A 77 30.213 0.301 6.288 1.00 0.00 H new ATOM 0 HB3 ASP A 77 29.616 0.485 7.926 1.00 0.00 H new ATOM 633 N VAL A 78 27.650 -0.014 5.264 1.00 0.00 N ATOM 634 CA VAL A 78 26.481 0.725 4.682 1.00 0.00 C ATOM 635 C VAL A 78 25.233 -0.188 4.683 1.00 0.00 C ATOM 636 O VAL A 78 24.185 0.204 5.173 1.00 0.00 O ATOM 637 CB VAL A 78 26.829 1.154 3.236 1.00 0.00 C ATOM 638 CG1 VAL A 78 25.670 1.958 2.634 1.00 0.00 C ATOM 639 CG2 VAL A 78 28.097 2.025 3.240 1.00 0.00 C ATOM 0 H VAL A 78 28.460 -0.062 4.646 1.00 0.00 H new ATOM 0 HA VAL A 78 26.265 1.610 5.281 1.00 0.00 H new ATOM 0 HB VAL A 78 27.001 0.259 2.637 1.00 0.00 H new ATOM 0 HG11 VAL A 78 25.924 2.256 1.617 1.00 0.00 H new ATOM 0 HG12 VAL A 78 24.770 1.343 2.619 1.00 0.00 H new ATOM 0 HG13 VAL A 78 25.492 2.847 3.238 1.00 0.00 H new ATOM 0 HG21 VAL A 78 28.337 2.324 2.219 1.00 0.00 H new ATOM 0 HG22 VAL A 78 27.926 2.914 3.847 1.00 0.00 H new ATOM 0 HG23 VAL A 78 28.928 1.456 3.656 1.00 0.00 H new ATOM 649 N ASP A 79 25.346 -1.396 4.145 1.00 0.00 N ATOM 650 CA ASP A 79 24.181 -2.344 4.116 1.00 0.00 C ATOM 651 C ASP A 79 24.032 -2.987 5.514 1.00 0.00 C ATOM 652 O ASP A 79 24.393 -4.137 5.735 1.00 0.00 O ATOM 653 CB ASP A 79 24.419 -3.420 3.038 1.00 0.00 C ATOM 654 CG ASP A 79 23.138 -4.232 2.830 1.00 0.00 C ATOM 655 OD1 ASP A 79 22.247 -3.733 2.164 1.00 0.00 O ATOM 656 OD2 ASP A 79 23.072 -5.339 3.339 1.00 0.00 O ATOM 0 H ASP A 79 26.202 -1.760 3.725 1.00 0.00 H new ATOM 0 HA ASP A 79 23.262 -1.812 3.869 1.00 0.00 H new ATOM 0 HB2 ASP A 79 24.720 -2.950 2.101 1.00 0.00 H new ATOM 0 HB3 ASP A 79 25.233 -4.078 3.341 1.00 0.00 H new ATOM 661 N ASP A 80 23.515 -2.228 6.467 1.00 0.00 N ATOM 662 CA ASP A 80 23.342 -2.745 7.865 1.00 0.00 C ATOM 663 C ASP A 80 21.997 -3.486 7.998 1.00 0.00 C ATOM 664 O ASP A 80 21.979 -4.667 8.305 1.00 0.00 O ATOM 665 CB ASP A 80 23.400 -1.569 8.848 1.00 0.00 C ATOM 666 CG ASP A 80 23.358 -2.097 10.283 1.00 0.00 C ATOM 667 OD1 ASP A 80 24.364 -2.626 10.725 1.00 0.00 O ATOM 668 OD2 ASP A 80 22.322 -1.963 10.912 1.00 0.00 O ATOM 0 H ASP A 80 23.205 -1.266 6.328 1.00 0.00 H new ATOM 0 HA ASP A 80 24.144 -3.448 8.093 1.00 0.00 H new ATOM 0 HB2 ASP A 80 24.312 -0.993 8.688 1.00 0.00 H new ATOM 0 HB3 ASP A 80 22.562 -0.894 8.673 1.00 0.00 H new ATOM 673 N LEU A 81 20.880 -2.805 7.768 1.00 0.00 N ATOM 674 CA LEU A 81 19.529 -3.464 7.874 1.00 0.00 C ATOM 675 C LEU A 81 18.565 -2.871 6.832 1.00 0.00 C ATOM 676 O LEU A 81 17.986 -3.645 6.090 1.00 0.00 O ATOM 677 CB LEU A 81 18.958 -3.249 9.282 1.00 0.00 C ATOM 678 CG LEU A 81 17.703 -4.116 9.471 1.00 0.00 C ATOM 679 CD1 LEU A 81 17.688 -4.699 10.885 1.00 0.00 C ATOM 680 CD2 LEU A 81 16.443 -3.264 9.260 1.00 0.00 C ATOM 681 OXT LEU A 81 18.413 -1.655 6.800 1.00 0.00 O ATOM 0 H LEU A 81 20.853 -1.818 7.511 1.00 0.00 H new ATOM 0 HA LEU A 81 19.642 -4.532 7.686 1.00 0.00 H new ATOM 0 HB2 LEU A 81 19.706 -3.507 10.031 1.00 0.00 H new ATOM 0 HB3 LEU A 81 18.711 -2.198 9.428 1.00 0.00 H new ATOM 0 HG LEU A 81 17.718 -4.926 8.742 1.00 0.00 H new ATOM 0 HD11 LEU A 81 16.797 -5.313 11.016 1.00 0.00 H new ATOM 0 HD12 LEU A 81 18.577 -5.312 11.035 1.00 0.00 H new ATOM 0 HD13 LEU A 81 17.680 -3.888 11.613 1.00 0.00 H new ATOM 0 HD21 LEU A 81 15.557 -3.885 9.395 1.00 0.00 H new ATOM 0 HD22 LEU A 81 16.429 -2.449 9.984 1.00 0.00 H new ATOM 0 HD23 LEU A 81 16.447 -2.853 8.251 1.00 0.00 H new TER 693 LEU A 81