USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 316 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 43 CYS SG : rot 109:sc= 0.21 USER MOD Set 1.2: A 45 CYS SG : rot -77:sc= -0.159 USER MOD Set 1.3: A 59 HIS : no HE2:sc= -13! C(o=-12!,f=-10!) USER MOD Set 1.4: A 61 CYS SG : rot 118:sc= 0.731 USER MOD Set 2.1: A 28 CYS SG : rot 156:sc= -1.4 USER MOD Set 2.2: A 31 CYS SG : rot -38:sc= 0.167 USER MOD Set 2.3: A 50 CYS SG : rot -128:sc= 0.356 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -7.43! C(o=-8.3!,f=-10!) USER MOD Single : A 1 GLY N :NH3+ -118:sc= 0.0734 (180deg=0) USER MOD Single : A 2 SER OG : rot 57:sc= 1.31 USER MOD Single : A 3 SER OG : rot 180:sc= 0.00528 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 13:sc= 0.294! USER MOD Single : A 9 HIS : no HD1:sc= -0.865 K(o=-0.86,f=-2.5) USER MOD Single : A 10 HIS : no HD1:sc= -1.96! C(o=-2!,f=-2.2!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.209 K(o=-0.21,f=-0.89) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -0.0242 K(o=-0.024,f=-0.72) USER MOD Single : A 48 ASN : amide:sc= -1.15 K(o=-1.1,f=-0.52) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc=-0.00235 X(o=-0.0023,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -57.919 64.976 -22.081 1.00 0.00 N ATOM 2 CA GLY A 1 -56.744 64.124 -22.060 1.00 0.00 C ATOM 3 C GLY A 1 -57.054 62.720 -21.578 1.00 0.00 C ATOM 4 O GLY A 1 -58.208 62.391 -21.307 1.00 0.00 O ATOM 0 H1 GLY A 1 -58.106 65.285 -23.056 1.00 0.00 H new ATOM 0 H2 GLY A 1 -58.739 64.446 -21.723 1.00 0.00 H new ATOM 0 H3 GLY A 1 -57.755 65.808 -21.479 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -56.317 64.075 -23.062 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -55.988 64.569 -21.412 1.00 0.00 H new ATOM 8 N SER A 2 -56.020 61.891 -21.473 1.00 0.00 N ATOM 9 CA SER A 2 -56.189 60.513 -21.026 1.00 0.00 C ATOM 10 C SER A 2 -54.835 59.844 -20.806 1.00 0.00 C ATOM 11 O SER A 2 -53.788 60.435 -21.071 1.00 0.00 O ATOM 12 CB SER A 2 -57.003 59.719 -22.049 1.00 0.00 C ATOM 13 OG SER A 2 -58.392 59.832 -21.794 1.00 0.00 O ATOM 0 H SER A 2 -55.058 62.149 -21.691 1.00 0.00 H new ATOM 0 HA SER A 2 -56.726 60.527 -20.078 1.00 0.00 H new ATOM 0 HB2 SER A 2 -56.784 60.082 -23.053 1.00 0.00 H new ATOM 0 HB3 SER A 2 -56.708 58.670 -22.018 1.00 0.00 H new ATOM 0 HG SER A 2 -58.648 60.778 -21.789 1.00 0.00 H new ATOM 19 N SER A 3 -54.865 58.608 -20.320 1.00 0.00 N ATOM 20 CA SER A 3 -53.642 57.858 -20.060 1.00 0.00 C ATOM 21 C SER A 3 -53.951 56.389 -19.789 1.00 0.00 C ATOM 22 O SER A 3 -55.113 55.986 -19.742 1.00 0.00 O ATOM 23 CB SER A 3 -52.892 58.461 -18.870 1.00 0.00 C ATOM 24 OG SER A 3 -51.532 58.064 -18.869 1.00 0.00 O ATOM 0 H SER A 3 -55.724 58.104 -20.098 1.00 0.00 H new ATOM 0 HA SER A 3 -53.012 57.920 -20.947 1.00 0.00 H new ATOM 0 HB2 SER A 3 -52.956 59.548 -18.909 1.00 0.00 H new ATOM 0 HB3 SER A 3 -53.366 58.147 -17.940 1.00 0.00 H new ATOM 0 HG SER A 3 -51.075 58.464 -18.100 1.00 0.00 H new ATOM 30 N GLY A 4 -52.902 55.593 -19.611 1.00 0.00 N ATOM 31 CA GLY A 4 -53.081 54.177 -19.347 1.00 0.00 C ATOM 32 C GLY A 4 -52.009 53.617 -18.433 1.00 0.00 C ATOM 33 O GLY A 4 -51.493 54.322 -17.566 1.00 0.00 O ATOM 0 H GLY A 4 -51.931 55.903 -19.645 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -54.060 54.016 -18.895 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -53.071 53.631 -20.290 1.00 0.00 H new ATOM 37 N SER A 5 -51.675 52.345 -18.626 1.00 0.00 N ATOM 38 CA SER A 5 -50.661 51.689 -17.809 1.00 0.00 C ATOM 39 C SER A 5 -50.369 50.285 -18.329 1.00 0.00 C ATOM 40 O SER A 5 -51.266 49.585 -18.798 1.00 0.00 O ATOM 41 CB SER A 5 -51.118 51.619 -16.350 1.00 0.00 C ATOM 42 OG SER A 5 -50.028 51.352 -15.486 1.00 0.00 O ATOM 0 H SER A 5 -52.092 51.748 -19.341 1.00 0.00 H new ATOM 0 HA SER A 5 -49.746 52.278 -17.868 1.00 0.00 H new ATOM 0 HB2 SER A 5 -51.588 52.561 -16.067 1.00 0.00 H new ATOM 0 HB3 SER A 5 -51.873 50.841 -16.239 1.00 0.00 H new ATOM 0 HG SER A 5 -50.346 51.314 -14.560 1.00 0.00 H new ATOM 48 N SER A 6 -49.106 49.879 -18.242 1.00 0.00 N ATOM 49 CA SER A 6 -48.693 48.561 -18.708 1.00 0.00 C ATOM 50 C SER A 6 -47.448 48.087 -17.963 1.00 0.00 C ATOM 51 O SER A 6 -46.452 48.804 -17.876 1.00 0.00 O ATOM 52 CB SER A 6 -48.420 48.590 -20.213 1.00 0.00 C ATOM 53 OG SER A 6 -47.159 49.176 -20.491 1.00 0.00 O ATOM 0 H SER A 6 -48.351 50.444 -17.853 1.00 0.00 H new ATOM 0 HA SER A 6 -49.505 47.862 -18.507 1.00 0.00 H new ATOM 0 HB2 SER A 6 -48.449 47.576 -20.611 1.00 0.00 H new ATOM 0 HB3 SER A 6 -49.205 49.153 -20.718 1.00 0.00 H new ATOM 0 HG SER A 6 -46.643 49.251 -19.661 1.00 0.00 H new ATOM 59 N GLY A 7 -47.514 46.873 -17.426 1.00 0.00 N ATOM 60 CA GLY A 7 -46.387 46.323 -16.695 1.00 0.00 C ATOM 61 C GLY A 7 -46.229 44.831 -16.910 1.00 0.00 C ATOM 62 O GLY A 7 -47.159 44.159 -17.358 1.00 0.00 O ATOM 0 H GLY A 7 -48.327 46.260 -17.484 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -45.474 46.830 -17.006 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -46.516 46.522 -15.631 1.00 0.00 H new ATOM 66 N ILE A 8 -45.048 44.311 -16.593 1.00 0.00 N ATOM 67 CA ILE A 8 -44.771 42.889 -16.756 1.00 0.00 C ATOM 68 C ILE A 8 -43.965 42.348 -15.580 1.00 0.00 C ATOM 69 O ILE A 8 -43.268 43.097 -14.894 1.00 0.00 O ATOM 70 CB ILE A 8 -44.003 42.610 -18.061 1.00 0.00 C ATOM 71 CG1 ILE A 8 -42.661 43.345 -18.056 1.00 0.00 C ATOM 72 CG2 ILE A 8 -44.836 43.026 -19.265 1.00 0.00 C ATOM 73 CD1 ILE A 8 -41.550 42.569 -17.384 1.00 0.00 C ATOM 0 H ILE A 8 -44.268 44.853 -16.222 1.00 0.00 H new ATOM 0 HA ILE A 8 -45.736 42.383 -16.797 1.00 0.00 H new ATOM 0 HB ILE A 8 -43.809 41.540 -18.129 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -42.371 43.562 -19.084 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -42.782 44.303 -17.550 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -44.280 42.823 -20.180 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -45.769 42.462 -19.274 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -45.057 44.092 -19.204 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -40.628 43.150 -17.417 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -41.819 42.374 -16.346 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -41.401 41.623 -17.904 1.00 0.00 H new ATOM 85 N HIS A 9 -44.065 41.042 -15.352 1.00 0.00 N ATOM 86 CA HIS A 9 -43.342 40.399 -14.260 1.00 0.00 C ATOM 87 C HIS A 9 -42.556 39.193 -14.764 1.00 0.00 C ATOM 88 O HIS A 9 -43.046 38.420 -15.589 1.00 0.00 O ATOM 89 CB HIS A 9 -44.315 39.966 -13.162 1.00 0.00 C ATOM 90 CG HIS A 9 -45.135 41.092 -12.610 1.00 0.00 C ATOM 91 ND1 HIS A 9 -45.995 41.846 -13.381 1.00 0.00 N ATOM 92 CD2 HIS A 9 -45.223 41.590 -11.354 1.00 0.00 C ATOM 93 CE1 HIS A 9 -46.575 42.759 -12.623 1.00 0.00 C ATOM 94 NE2 HIS A 9 -46.124 42.625 -11.389 1.00 0.00 N ATOM 0 H HIS A 9 -44.639 40.409 -15.908 1.00 0.00 H new ATOM 0 HA HIS A 9 -42.638 41.122 -13.848 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -44.983 39.202 -13.560 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -43.752 39.505 -12.350 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -44.685 41.238 -10.486 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -47.296 43.491 -12.956 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -46.400 43.198 -10.591 1.00 0.00 H new ATOM 102 N HIS A 10 -41.335 39.038 -14.263 1.00 0.00 N ATOM 103 CA HIS A 10 -40.480 37.925 -14.663 1.00 0.00 C ATOM 104 C HIS A 10 -39.219 37.874 -13.807 1.00 0.00 C ATOM 105 O HIS A 10 -38.616 38.906 -13.508 1.00 0.00 O ATOM 106 CB HIS A 10 -40.104 38.049 -16.140 1.00 0.00 C ATOM 107 CG HIS A 10 -41.068 37.371 -17.063 1.00 0.00 C ATOM 108 ND1 HIS A 10 -41.582 36.114 -16.824 1.00 0.00 N ATOM 109 CD2 HIS A 10 -41.615 37.783 -18.231 1.00 0.00 C ATOM 110 CE1 HIS A 10 -42.401 35.781 -17.806 1.00 0.00 C ATOM 111 NE2 HIS A 10 -42.439 36.777 -18.673 1.00 0.00 N ATOM 0 H HIS A 10 -40.915 39.668 -13.580 1.00 0.00 H new ATOM 0 HA HIS A 10 -41.036 36.999 -14.514 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -40.043 39.105 -16.403 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -39.111 37.625 -16.290 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -41.437 38.727 -18.724 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -42.947 34.852 -17.886 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -42.990 36.796 -19.531 1.00 0.00 H new ATOM 119 N LEU A 11 -38.825 36.667 -13.414 1.00 0.00 N ATOM 120 CA LEU A 11 -37.635 36.481 -12.591 1.00 0.00 C ATOM 121 C LEU A 11 -37.262 35.005 -12.499 1.00 0.00 C ATOM 122 O LEU A 11 -38.036 34.173 -12.026 1.00 0.00 O ATOM 123 CB LEU A 11 -37.866 37.049 -11.190 1.00 0.00 C ATOM 124 CG LEU A 11 -36.835 36.661 -10.130 1.00 0.00 C ATOM 125 CD1 LEU A 11 -35.667 37.635 -10.139 1.00 0.00 C ATOM 126 CD2 LEU A 11 -37.479 36.611 -8.752 1.00 0.00 C ATOM 0 H LEU A 11 -39.312 35.803 -13.652 1.00 0.00 H new ATOM 0 HA LEU A 11 -36.810 37.016 -13.062 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -37.893 38.136 -11.261 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -38.849 36.727 -10.847 1.00 0.00 H new ATOM 0 HG LEU A 11 -36.455 35.667 -10.368 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -34.944 37.343 -9.378 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -35.189 37.621 -11.119 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -36.030 38.641 -9.927 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -36.730 36.333 -8.010 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -37.888 37.591 -8.506 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -38.281 35.873 -8.752 1.00 0.00 H new ATOM 138 N PRO A 12 -36.047 34.671 -12.959 1.00 0.00 N ATOM 139 CA PRO A 12 -35.543 33.295 -12.937 1.00 0.00 C ATOM 140 C PRO A 12 -35.248 32.809 -11.522 1.00 0.00 C ATOM 141 O PRO A 12 -34.367 33.324 -10.834 1.00 0.00 O ATOM 142 CB PRO A 12 -34.251 33.377 -13.754 1.00 0.00 C ATOM 143 CG PRO A 12 -33.813 34.795 -13.628 1.00 0.00 C ATOM 144 CD PRO A 12 -35.072 35.612 -13.537 1.00 0.00 C ATOM 0 HA PRO A 12 -36.271 32.588 -13.335 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -33.495 32.693 -13.368 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -34.424 33.107 -14.796 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -33.193 34.934 -12.743 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -33.214 35.096 -14.487 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -34.937 36.490 -12.905 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -35.391 35.970 -14.516 1.00 0.00 H new ATOM 152 N PRO A 13 -36.001 31.792 -11.076 1.00 0.00 N ATOM 153 CA PRO A 13 -35.838 31.213 -9.739 1.00 0.00 C ATOM 154 C PRO A 13 -34.533 30.437 -9.599 1.00 0.00 C ATOM 155 O PRO A 13 -34.136 29.701 -10.503 1.00 0.00 O ATOM 156 CB PRO A 13 -37.037 30.270 -9.612 1.00 0.00 C ATOM 157 CG PRO A 13 -37.390 29.915 -11.015 1.00 0.00 C ATOM 158 CD PRO A 13 -37.069 31.129 -11.843 1.00 0.00 C ATOM 0 HA PRO A 13 -35.797 31.979 -8.965 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -36.783 29.383 -9.031 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -37.871 30.756 -9.105 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -36.820 29.050 -11.354 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -38.445 29.654 -11.098 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -36.735 30.856 -12.844 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -37.939 31.775 -11.963 1.00 0.00 H new ATOM 166 N VAL A 14 -33.869 30.605 -8.460 1.00 0.00 N ATOM 167 CA VAL A 14 -32.609 29.919 -8.201 1.00 0.00 C ATOM 168 C VAL A 14 -32.763 28.888 -7.088 1.00 0.00 C ATOM 169 O VAL A 14 -33.103 29.227 -5.955 1.00 0.00 O ATOM 170 CB VAL A 14 -31.497 30.913 -7.814 1.00 0.00 C ATOM 171 CG1 VAL A 14 -30.224 30.171 -7.437 1.00 0.00 C ATOM 172 CG2 VAL A 14 -31.237 31.890 -8.951 1.00 0.00 C ATOM 0 H VAL A 14 -34.183 31.211 -7.702 1.00 0.00 H new ATOM 0 HA VAL A 14 -32.329 29.413 -9.125 1.00 0.00 H new ATOM 0 HB VAL A 14 -31.828 31.481 -6.945 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -29.450 30.890 -7.167 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -30.422 29.516 -6.589 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -29.886 29.575 -8.285 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -30.449 32.585 -8.661 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -30.927 31.340 -9.839 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -32.149 32.446 -9.169 1.00 0.00 H new ATOM 182 N LYS A 15 -32.510 27.626 -7.420 1.00 0.00 N ATOM 183 CA LYS A 15 -32.619 26.544 -6.449 1.00 0.00 C ATOM 184 C LYS A 15 -31.810 25.330 -6.895 1.00 0.00 C ATOM 185 O LYS A 15 -31.874 24.922 -8.055 1.00 0.00 O ATOM 186 CB LYS A 15 -34.085 26.150 -6.256 1.00 0.00 C ATOM 187 CG LYS A 15 -34.309 25.186 -5.103 1.00 0.00 C ATOM 188 CD LYS A 15 -35.711 24.601 -5.130 1.00 0.00 C ATOM 189 CE LYS A 15 -35.876 23.502 -4.092 1.00 0.00 C ATOM 190 NZ LYS A 15 -36.293 24.045 -2.770 1.00 0.00 N ATOM 0 H LYS A 15 -32.228 27.328 -8.354 1.00 0.00 H new ATOM 0 HA LYS A 15 -32.217 26.899 -5.500 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -34.675 27.050 -6.086 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -34.455 25.696 -7.175 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -33.577 24.380 -5.154 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -34.148 25.704 -4.158 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -36.439 25.390 -4.945 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -35.920 24.201 -6.122 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -36.618 22.783 -4.439 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -34.936 22.962 -3.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -36.395 23.264 -2.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -35.573 24.712 -2.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -37.203 24.538 -2.869 1.00 0.00 H new ATOM 204 N ALA A 16 -31.051 24.757 -5.967 1.00 0.00 N ATOM 205 CA ALA A 16 -30.233 23.588 -6.265 1.00 0.00 C ATOM 206 C ALA A 16 -29.877 22.828 -4.991 1.00 0.00 C ATOM 207 O ALA A 16 -29.628 23.416 -3.938 1.00 0.00 O ATOM 208 CB ALA A 16 -28.970 24.002 -7.005 1.00 0.00 C ATOM 0 H ALA A 16 -30.986 25.083 -5.003 1.00 0.00 H new ATOM 0 HA ALA A 16 -30.813 22.923 -6.904 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -28.369 23.119 -7.221 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -29.240 24.494 -7.939 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -28.395 24.690 -6.386 1.00 0.00 H new ATOM 214 N PRO A 17 -29.852 21.490 -5.086 1.00 0.00 N ATOM 215 CA PRO A 17 -29.528 20.622 -3.951 1.00 0.00 C ATOM 216 C PRO A 17 -28.060 20.719 -3.548 1.00 0.00 C ATOM 217 O PRO A 17 -27.180 20.862 -4.398 1.00 0.00 O ATOM 218 CB PRO A 17 -29.847 19.220 -4.474 1.00 0.00 C ATOM 219 CG PRO A 17 -29.708 19.326 -5.953 1.00 0.00 C ATOM 220 CD PRO A 17 -30.138 20.723 -6.310 1.00 0.00 C ATOM 0 HA PRO A 17 -30.087 20.895 -3.056 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -29.161 18.479 -4.064 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -30.854 18.912 -4.192 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -28.679 19.143 -6.262 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -30.329 18.586 -6.457 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -29.583 21.108 -7.165 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -31.195 20.764 -6.572 1.00 0.00 H new ATOM 402 N HIS A 27 -5.156 5.895 -6.146 1.00 0.00 N ATOM 403 CA HIS A 27 -4.781 5.218 -7.382 1.00 0.00 C ATOM 404 C HIS A 27 -3.270 5.023 -7.457 1.00 0.00 C ATOM 405 O HIS A 27 -2.502 5.833 -6.938 1.00 0.00 O ATOM 406 CB HIS A 27 -5.264 6.017 -8.593 1.00 0.00 C ATOM 407 CG HIS A 27 -4.944 7.478 -8.513 1.00 0.00 C ATOM 408 ND1 HIS A 27 -5.603 8.348 -7.670 1.00 0.00 N ATOM 409 CD2 HIS A 27 -4.026 8.221 -9.175 1.00 0.00 C ATOM 410 CE1 HIS A 27 -5.106 9.563 -7.819 1.00 0.00 C ATOM 411 NE2 HIS A 27 -4.148 9.513 -8.726 1.00 0.00 N ATOM 0 HA HIS A 27 -5.258 4.238 -7.389 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.812 5.603 -9.495 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.343 5.895 -8.692 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.328 7.864 -9.918 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.429 10.447 -7.289 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.589 10.306 -9.042 1.00 0.00 H new ATOM 419 N CYS A 28 -2.849 3.942 -8.107 1.00 0.00 N ATOM 420 CA CYS A 28 -1.430 3.639 -8.249 1.00 0.00 C ATOM 421 C CYS A 28 -0.624 4.911 -8.494 1.00 0.00 C ATOM 422 O CYS A 28 -1.146 5.901 -9.007 1.00 0.00 O ATOM 423 CB CYS A 28 -1.211 2.653 -9.399 1.00 0.00 C ATOM 424 SG CYS A 28 0.537 2.241 -9.701 1.00 0.00 S ATOM 0 H CYS A 28 -3.471 3.262 -8.544 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.085 3.186 -7.320 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.758 1.735 -9.185 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.637 3.073 -10.310 1.00 0.00 H new ATOM 0 HG CYS A 28 0.615 1.087 -10.294 1.00 0.00 H new ATOM 429 N PHE A 29 0.652 4.877 -8.123 1.00 0.00 N ATOM 430 CA PHE A 29 1.531 6.027 -8.302 1.00 0.00 C ATOM 431 C PHE A 29 2.389 5.866 -9.553 1.00 0.00 C ATOM 432 O PHE A 29 2.763 6.849 -10.194 1.00 0.00 O ATOM 433 CB PHE A 29 2.426 6.206 -7.074 1.00 0.00 C ATOM 434 CG PHE A 29 3.326 7.406 -7.159 1.00 0.00 C ATOM 435 CD1 PHE A 29 2.843 8.672 -6.870 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.654 7.268 -7.526 1.00 0.00 C ATOM 437 CE1 PHE A 29 3.668 9.778 -6.948 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.485 8.370 -7.605 1.00 0.00 C ATOM 439 CZ PHE A 29 4.991 9.626 -7.315 1.00 0.00 C ATOM 0 H PHE A 29 1.100 4.066 -7.697 1.00 0.00 H new ATOM 0 HA PHE A 29 0.909 6.914 -8.422 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.799 6.294 -6.187 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.036 5.312 -6.946 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.810 8.796 -6.580 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.045 6.287 -7.753 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.279 10.760 -6.722 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.519 8.248 -7.893 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.638 10.489 -7.375 1.00 0.00 H new ATOM 449 N LEU A 30 2.700 4.620 -9.893 1.00 0.00 N ATOM 450 CA LEU A 30 3.516 4.328 -11.067 1.00 0.00 C ATOM 451 C LEU A 30 2.770 4.682 -12.350 1.00 0.00 C ATOM 452 O LEU A 30 3.132 5.627 -13.050 1.00 0.00 O ATOM 453 CB LEU A 30 3.911 2.850 -11.084 1.00 0.00 C ATOM 454 CG LEU A 30 4.896 2.431 -12.175 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.239 3.116 -11.973 1.00 0.00 C ATOM 456 CD2 LEU A 30 5.063 0.919 -12.190 1.00 0.00 C ATOM 0 H LEU A 30 2.400 3.796 -9.373 1.00 0.00 H new ATOM 0 HA LEU A 30 4.418 4.938 -11.013 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.344 2.599 -10.116 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.005 2.254 -11.192 1.00 0.00 H new ATOM 0 HG LEU A 30 4.495 2.742 -13.140 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.928 2.806 -12.759 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.106 4.197 -12.013 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.647 2.837 -11.002 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.768 0.639 -12.973 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.442 0.585 -11.224 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.099 0.448 -12.384 1.00 0.00 H new ATOM 468 N CYS A 31 1.725 3.918 -12.650 1.00 0.00 N ATOM 469 CA CYS A 31 0.927 4.151 -13.847 1.00 0.00 C ATOM 470 C CYS A 31 -0.261 5.058 -13.541 1.00 0.00 C ATOM 471 O CYS A 31 -0.523 6.020 -14.261 1.00 0.00 O ATOM 472 CB CYS A 31 0.432 2.822 -14.422 1.00 0.00 C ATOM 473 SG CYS A 31 -0.660 1.888 -13.302 1.00 0.00 S ATOM 0 H CYS A 31 1.411 3.132 -12.080 1.00 0.00 H new ATOM 0 HA CYS A 31 1.560 4.646 -14.584 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.101 3.017 -15.353 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.294 2.203 -14.672 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.239 2.016 -12.079 1.00 0.00 H new ATOM 478 N GLY A 32 -0.977 4.744 -12.465 1.00 0.00 N ATOM 479 CA GLY A 32 -2.128 5.541 -12.081 1.00 0.00 C ATOM 480 C GLY A 32 -3.427 4.767 -12.180 1.00 0.00 C ATOM 481 O GLY A 32 -4.500 5.355 -12.318 1.00 0.00 O ATOM 0 H GLY A 32 -0.781 3.952 -11.853 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.996 5.895 -11.058 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.185 6.423 -12.719 1.00 0.00 H new ATOM 485 N LYS A 33 -3.333 3.443 -12.112 1.00 0.00 N ATOM 486 CA LYS A 33 -4.509 2.586 -12.196 1.00 0.00 C ATOM 487 C LYS A 33 -5.378 2.733 -10.951 1.00 0.00 C ATOM 488 O LYS A 33 -4.872 2.791 -9.830 1.00 0.00 O ATOM 489 CB LYS A 33 -4.090 1.125 -12.368 1.00 0.00 C ATOM 490 CG LYS A 33 -5.251 0.147 -12.305 1.00 0.00 C ATOM 491 CD LYS A 33 -4.827 -1.250 -12.727 1.00 0.00 C ATOM 492 CE LYS A 33 -5.984 -2.021 -13.343 1.00 0.00 C ATOM 493 NZ LYS A 33 -5.775 -3.493 -13.262 1.00 0.00 N ATOM 0 H LYS A 33 -2.453 2.940 -11.999 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.092 2.895 -13.064 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.582 1.012 -13.326 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.368 0.869 -11.592 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.648 0.117 -11.290 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.056 0.495 -12.952 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.010 -1.182 -13.445 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.446 -1.793 -11.862 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.910 -1.757 -12.832 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.101 -1.728 -14.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.585 -3.983 -13.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.905 -3.749 -13.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.688 -3.777 -12.265 1.00 0.00 H new ATOM 507 N LYS A 34 -6.690 2.791 -11.154 1.00 0.00 N ATOM 508 CA LYS A 34 -7.631 2.928 -10.049 1.00 0.00 C ATOM 509 C LYS A 34 -7.534 1.737 -9.101 1.00 0.00 C ATOM 510 O LYS A 34 -7.743 0.591 -9.502 1.00 0.00 O ATOM 511 CB LYS A 34 -9.060 3.054 -10.581 1.00 0.00 C ATOM 512 CG LYS A 34 -9.460 4.480 -10.917 1.00 0.00 C ATOM 513 CD LYS A 34 -9.853 5.258 -9.672 1.00 0.00 C ATOM 514 CE LYS A 34 -11.283 4.954 -9.253 1.00 0.00 C ATOM 515 NZ LYS A 34 -12.267 5.803 -9.980 1.00 0.00 N ATOM 0 H LYS A 34 -7.126 2.745 -12.075 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.374 3.832 -9.497 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.162 2.437 -11.474 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.752 2.657 -9.838 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -8.631 4.983 -11.415 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -10.294 4.469 -11.619 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -9.173 5.010 -8.857 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -9.747 6.326 -9.861 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -11.501 3.903 -9.442 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.389 5.114 -8.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -13.230 5.565 -9.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -12.075 6.805 -9.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -12.184 5.632 -11.003 1.00 0.00 H new ATOM 604 N PHE A 41 -2.601 -1.164 -2.544 1.00 0.00 N ATOM 605 CA PHE A 41 -1.564 -1.859 -1.790 1.00 0.00 C ATOM 606 C PHE A 41 -0.503 -0.880 -1.295 1.00 0.00 C ATOM 607 O PHE A 41 -0.265 0.157 -1.911 1.00 0.00 O ATOM 608 CB PHE A 41 -0.912 -2.940 -2.655 1.00 0.00 C ATOM 609 CG PHE A 41 -1.898 -3.895 -3.264 1.00 0.00 C ATOM 610 CD1 PHE A 41 -2.538 -4.844 -2.483 1.00 0.00 C ATOM 611 CD2 PHE A 41 -2.186 -3.845 -4.619 1.00 0.00 C ATOM 612 CE1 PHE A 41 -3.446 -5.724 -3.040 1.00 0.00 C ATOM 613 CE2 PHE A 41 -3.093 -4.722 -5.182 1.00 0.00 C ATOM 614 CZ PHE A 41 -3.723 -5.664 -4.392 1.00 0.00 C ATOM 0 HA PHE A 41 -2.032 -2.329 -0.925 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.342 -2.462 -3.451 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.202 -3.501 -2.047 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.324 -4.896 -1.426 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.696 -3.112 -5.242 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.939 -6.458 -2.419 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -3.309 -4.671 -6.239 1.00 0.00 H new ATOM 0 HZ PHE A 41 -4.431 -6.352 -4.830 1.00 0.00 H new ATOM 624 N GLU A 42 0.130 -1.220 -0.176 1.00 0.00 N ATOM 625 CA GLU A 42 1.164 -0.371 0.403 1.00 0.00 C ATOM 626 C GLU A 42 2.543 -1.003 0.239 1.00 0.00 C ATOM 627 O GLU A 42 2.727 -2.194 0.495 1.00 0.00 O ATOM 628 CB GLU A 42 0.879 -0.121 1.886 1.00 0.00 C ATOM 629 CG GLU A 42 1.981 0.646 2.597 1.00 0.00 C ATOM 630 CD GLU A 42 1.686 0.862 4.068 1.00 0.00 C ATOM 631 OE1 GLU A 42 1.701 -0.129 4.828 1.00 0.00 O ATOM 632 OE2 GLU A 42 1.439 2.022 4.461 1.00 0.00 O ATOM 0 H GLU A 42 -0.055 -2.076 0.347 1.00 0.00 H new ATOM 0 HA GLU A 42 1.154 0.581 -0.127 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.056 0.432 1.979 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.734 -1.079 2.386 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.921 0.103 2.495 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.117 1.613 2.112 1.00 0.00 H new ATOM 639 N CYS A 43 3.509 -0.199 -0.190 1.00 0.00 N ATOM 640 CA CYS A 43 4.872 -0.678 -0.391 1.00 0.00 C ATOM 641 C CYS A 43 5.770 -0.264 0.771 1.00 0.00 C ATOM 642 O CYS A 43 5.432 0.635 1.541 1.00 0.00 O ATOM 643 CB CYS A 43 5.437 -0.136 -1.705 1.00 0.00 C ATOM 644 SG CYS A 43 7.108 -0.744 -2.103 1.00 0.00 S ATOM 0 H CYS A 43 3.374 0.789 -0.406 1.00 0.00 H new ATOM 0 HA CYS A 43 4.845 -1.767 -0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.761 -0.405 -2.517 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.460 0.953 -1.657 1.00 0.00 H new ATOM 0 HG CYS A 43 7.042 -1.573 -3.102 1.00 0.00 H new ATOM 649 N ARG A 44 6.916 -0.927 0.891 1.00 0.00 N ATOM 650 CA ARG A 44 7.862 -0.629 1.959 1.00 0.00 C ATOM 651 C ARG A 44 8.161 0.866 2.020 1.00 0.00 C ATOM 652 O ARG A 44 8.494 1.401 3.078 1.00 0.00 O ATOM 653 CB ARG A 44 9.161 -1.412 1.751 1.00 0.00 C ATOM 654 CG ARG A 44 8.944 -2.896 1.507 1.00 0.00 C ATOM 655 CD ARG A 44 10.100 -3.724 2.048 1.00 0.00 C ATOM 656 NE ARG A 44 10.287 -4.961 1.294 1.00 0.00 N ATOM 657 CZ ARG A 44 10.954 -6.011 1.759 1.00 0.00 C ATOM 658 NH1 ARG A 44 11.494 -5.975 2.970 1.00 0.00 N ATOM 659 NH2 ARG A 44 11.082 -7.101 1.013 1.00 0.00 N ATOM 0 H ARG A 44 7.211 -1.674 0.262 1.00 0.00 H new ATOM 0 HA ARG A 44 7.411 -0.930 2.904 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.699 -0.988 0.903 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.796 -1.285 2.628 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.015 -3.212 1.982 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.834 -3.078 0.438 1.00 0.00 H new ATOM 0 HD2 ARG A 44 11.016 -3.135 2.011 1.00 0.00 H new ATOM 0 HD3 ARG A 44 9.916 -3.962 3.096 1.00 0.00 H new ATOM 0 HE ARG A 44 9.883 -5.022 0.359 1.00 0.00 H new ATOM 0 HH11 ARG A 44 11.397 -5.139 3.547 1.00 0.00 H new ATOM 0 HH12 ARG A 44 12.006 -6.783 3.324 1.00 0.00 H new ATOM 0 HH21 ARG A 44 10.668 -7.133 0.081 1.00 0.00 H new ATOM 0 HH22 ARG A 44 11.595 -7.907 1.371 1.00 0.00 H new ATOM 673 N CYS A 45 8.041 1.535 0.878 1.00 0.00 N ATOM 674 CA CYS A 45 8.299 2.967 0.799 1.00 0.00 C ATOM 675 C CYS A 45 7.087 3.765 1.273 1.00 0.00 C ATOM 676 O CYS A 45 7.228 4.814 1.900 1.00 0.00 O ATOM 677 CB CYS A 45 8.657 3.365 -0.634 1.00 0.00 C ATOM 678 SG CYS A 45 7.350 3.009 -1.852 1.00 0.00 S ATOM 0 H CYS A 45 7.766 1.107 -0.006 1.00 0.00 H new ATOM 0 HA CYS A 45 9.141 3.195 1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 45 8.881 4.431 -0.658 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.566 2.841 -0.929 1.00 0.00 H new ATOM 0 HG CYS A 45 7.348 1.738 -2.127 1.00 0.00 H new ATOM 683 N GLY A 46 5.896 3.258 0.967 1.00 0.00 N ATOM 684 CA GLY A 46 4.677 3.936 1.369 1.00 0.00 C ATOM 685 C GLY A 46 3.751 4.203 0.199 1.00 0.00 C ATOM 686 O GLY A 46 2.532 4.090 0.326 1.00 0.00 O ATOM 0 H GLY A 46 5.754 2.391 0.449 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.156 3.331 2.111 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.932 4.880 1.850 1.00 0.00 H new ATOM 690 N ASN A 47 4.329 4.561 -0.942 1.00 0.00 N ATOM 691 CA ASN A 47 3.546 4.848 -2.139 1.00 0.00 C ATOM 692 C ASN A 47 2.590 3.700 -2.451 1.00 0.00 C ATOM 693 O ASN A 47 2.899 2.536 -2.203 1.00 0.00 O ATOM 694 CB ASN A 47 4.471 5.094 -3.332 1.00 0.00 C ATOM 695 CG ASN A 47 5.163 6.442 -3.259 1.00 0.00 C ATOM 696 OD1 ASN A 47 4.564 7.438 -2.853 1.00 0.00 O ATOM 697 ND2 ASN A 47 6.431 6.479 -3.652 1.00 0.00 N ATOM 0 H ASN A 47 5.337 4.660 -1.064 1.00 0.00 H new ATOM 0 HA ASN A 47 2.959 5.747 -1.952 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.222 4.305 -3.375 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.893 5.035 -4.254 1.00 0.00 H new ATOM 0 HD21 ASN A 47 6.948 7.358 -3.624 1.00 0.00 H new ATOM 0 HD22 ASN A 47 6.888 5.629 -3.981 1.00 0.00 H new ATOM 704 N ASN A 48 1.427 4.039 -2.998 1.00 0.00 N ATOM 705 CA ASN A 48 0.425 3.038 -3.345 1.00 0.00 C ATOM 706 C ASN A 48 0.498 2.686 -4.828 1.00 0.00 C ATOM 707 O ASN A 48 0.468 3.566 -5.688 1.00 0.00 O ATOM 708 CB ASN A 48 -0.976 3.546 -2.999 1.00 0.00 C ATOM 709 CG ASN A 48 -2.061 2.558 -3.381 1.00 0.00 C ATOM 710 OD1 ASN A 48 -2.247 1.537 -2.718 1.00 0.00 O ATOM 711 ND2 ASN A 48 -2.782 2.858 -4.454 1.00 0.00 N ATOM 0 H ASN A 48 1.155 4.999 -3.210 1.00 0.00 H new ATOM 0 HA ASN A 48 0.631 2.138 -2.765 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.032 3.747 -1.929 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.153 4.492 -3.511 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.526 2.231 -4.760 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.592 3.716 -4.973 1.00 0.00 H new ATOM 718 N PHE A 49 0.593 1.393 -5.120 1.00 0.00 N ATOM 719 CA PHE A 49 0.671 0.924 -6.498 1.00 0.00 C ATOM 720 C PHE A 49 -0.432 -0.088 -6.791 1.00 0.00 C ATOM 721 O PHE A 49 -1.113 -0.563 -5.881 1.00 0.00 O ATOM 722 CB PHE A 49 2.040 0.296 -6.769 1.00 0.00 C ATOM 723 CG PHE A 49 3.180 1.266 -6.645 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.474 2.145 -7.674 1.00 0.00 C ATOM 725 CD2 PHE A 49 3.957 1.298 -5.498 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.523 3.039 -7.563 1.00 0.00 C ATOM 727 CE2 PHE A 49 5.006 2.191 -5.381 1.00 0.00 C ATOM 728 CZ PHE A 49 5.290 3.061 -6.415 1.00 0.00 C ATOM 0 H PHE A 49 0.618 0.651 -4.420 1.00 0.00 H new ATOM 0 HA PHE A 49 0.536 1.783 -7.156 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.197 -0.528 -6.073 1.00 0.00 H new ATOM 0 HB3 PHE A 49 2.043 -0.130 -7.772 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.877 2.132 -8.574 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.741 0.618 -4.687 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.742 3.719 -8.373 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.603 2.208 -4.481 1.00 0.00 H new ATOM 0 HZ PHE A 49 6.111 3.757 -6.326 1.00 0.00 H new ATOM 738 N CYS A 50 -0.604 -0.414 -8.068 1.00 0.00 N ATOM 739 CA CYS A 50 -1.625 -1.369 -8.483 1.00 0.00 C ATOM 740 C CYS A 50 -1.162 -2.802 -8.237 1.00 0.00 C ATOM 741 O CYS A 50 0.023 -3.054 -8.022 1.00 0.00 O ATOM 742 CB CYS A 50 -1.960 -1.177 -9.964 1.00 0.00 C ATOM 743 SG CYS A 50 -0.521 -1.305 -11.074 1.00 0.00 S ATOM 0 H CYS A 50 -0.049 -0.031 -8.833 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.520 -1.188 -7.888 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.700 -1.922 -10.258 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.422 -0.199 -10.097 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.476 -0.262 -11.848 1.00 0.00 H new ATOM 748 N ALA A 51 -2.106 -3.737 -8.269 1.00 0.00 N ATOM 749 CA ALA A 51 -1.796 -5.144 -8.051 1.00 0.00 C ATOM 750 C ALA A 51 -0.644 -5.596 -8.941 1.00 0.00 C ATOM 751 O ALA A 51 0.064 -6.551 -8.620 1.00 0.00 O ATOM 752 CB ALA A 51 -3.028 -6.001 -8.302 1.00 0.00 C ATOM 0 H ALA A 51 -3.092 -3.545 -8.444 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.488 -5.266 -7.013 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.782 -7.050 -8.135 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.824 -5.702 -7.620 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.362 -5.866 -9.331 1.00 0.00 H new ATOM 758 N SER A 52 -0.461 -4.905 -10.062 1.00 0.00 N ATOM 759 CA SER A 52 0.603 -5.239 -11.002 1.00 0.00 C ATOM 760 C SER A 52 1.916 -4.579 -10.592 1.00 0.00 C ATOM 761 O SER A 52 2.995 -5.132 -10.807 1.00 0.00 O ATOM 762 CB SER A 52 0.219 -4.801 -12.416 1.00 0.00 C ATOM 763 OG SER A 52 1.137 -5.302 -13.372 1.00 0.00 O ATOM 0 H SER A 52 -1.036 -4.110 -10.341 1.00 0.00 H new ATOM 0 HA SER A 52 0.740 -6.320 -10.989 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.785 -5.156 -12.650 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.192 -3.713 -12.468 1.00 0.00 H new ATOM 0 HG SER A 52 0.869 -5.009 -14.268 1.00 0.00 H new ATOM 769 N HIS A 53 1.816 -3.393 -10.000 1.00 0.00 N ATOM 770 CA HIS A 53 2.995 -2.657 -9.559 1.00 0.00 C ATOM 771 C HIS A 53 3.065 -2.605 -8.035 1.00 0.00 C ATOM 772 O HIS A 53 3.757 -1.762 -7.464 1.00 0.00 O ATOM 773 CB HIS A 53 2.980 -1.239 -10.129 1.00 0.00 C ATOM 774 CG HIS A 53 2.871 -1.195 -11.622 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.429 -0.085 -12.312 1.00 0.00 N ATOM 776 CD2 HIS A 53 3.150 -2.131 -12.558 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.440 -0.342 -13.608 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.874 -1.577 -13.784 1.00 0.00 N ATOM 0 H HIS A 53 0.931 -2.921 -9.815 1.00 0.00 H new ATOM 0 HA HIS A 53 3.878 -3.179 -9.928 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.144 -0.691 -9.696 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.891 -0.724 -9.824 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.521 -3.129 -12.375 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.144 0.341 -14.390 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.986 -2.043 -14.684 1.00 0.00 H new ATOM 786 N ARG A 54 2.342 -3.510 -7.384 1.00 0.00 N ATOM 787 CA ARG A 54 2.320 -3.566 -5.927 1.00 0.00 C ATOM 788 C ARG A 54 3.683 -3.978 -5.378 1.00 0.00 C ATOM 789 O ARG A 54 4.017 -3.681 -4.231 1.00 0.00 O ATOM 790 CB ARG A 54 1.248 -4.546 -5.449 1.00 0.00 C ATOM 791 CG ARG A 54 1.661 -6.004 -5.563 1.00 0.00 C ATOM 792 CD ARG A 54 0.502 -6.938 -5.252 1.00 0.00 C ATOM 793 NE ARG A 54 0.958 -8.215 -4.711 1.00 0.00 N ATOM 794 CZ ARG A 54 0.197 -9.011 -3.967 1.00 0.00 C ATOM 795 NH1 ARG A 54 -1.049 -8.664 -3.679 1.00 0.00 N ATOM 796 NH2 ARG A 54 0.684 -10.158 -3.511 1.00 0.00 N ATOM 0 H ARG A 54 1.764 -4.214 -7.842 1.00 0.00 H new ATOM 0 HA ARG A 54 2.083 -2.570 -5.554 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.005 -4.326 -4.409 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.339 -4.388 -6.029 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.028 -6.201 -6.570 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.485 -6.204 -4.878 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.167 -6.460 -4.537 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.075 -7.114 -6.160 1.00 0.00 H new ATOM 0 HE ARG A 54 1.912 -8.512 -4.915 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -1.427 -7.783 -4.029 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.630 -9.277 -3.108 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.642 -10.429 -3.731 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.100 -10.769 -2.940 1.00 0.00 H new ATOM 810 N TYR A 55 4.464 -4.664 -6.204 1.00 0.00 N ATOM 811 CA TYR A 55 5.789 -5.120 -5.801 1.00 0.00 C ATOM 812 C TYR A 55 6.823 -4.012 -5.974 1.00 0.00 C ATOM 813 O TYR A 55 6.827 -3.303 -6.980 1.00 0.00 O ATOM 814 CB TYR A 55 6.199 -6.347 -6.617 1.00 0.00 C ATOM 815 CG TYR A 55 5.090 -7.361 -6.786 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.844 -8.319 -5.810 1.00 0.00 C ATOM 817 CD2 TYR A 55 4.288 -7.360 -7.920 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.832 -9.248 -5.960 1.00 0.00 C ATOM 819 CE2 TYR A 55 3.273 -8.284 -8.078 1.00 0.00 C ATOM 820 CZ TYR A 55 3.049 -9.226 -7.096 1.00 0.00 C ATOM 821 OH TYR A 55 2.040 -10.148 -7.250 1.00 0.00 O ATOM 0 H TYR A 55 4.203 -4.917 -7.157 1.00 0.00 H new ATOM 0 HA TYR A 55 5.747 -5.391 -4.746 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.536 -6.022 -7.601 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.049 -6.828 -6.132 1.00 0.00 H new ATOM 0 HD1 TYR A 55 5.454 -8.338 -4.919 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.461 -6.624 -8.692 1.00 0.00 H new ATOM 0 HE1 TYR A 55 3.655 -9.987 -5.193 1.00 0.00 H new ATOM 0 HE2 TYR A 55 2.658 -8.269 -8.966 1.00 0.00 H new ATOM 0 HH TYR A 55 1.584 -9.994 -8.104 1.00 0.00 H new ATOM 831 N ALA A 56 7.700 -3.869 -4.986 1.00 0.00 N ATOM 832 CA ALA A 56 8.740 -2.850 -5.028 1.00 0.00 C ATOM 833 C ALA A 56 9.434 -2.830 -6.386 1.00 0.00 C ATOM 834 O ALA A 56 9.387 -1.830 -7.102 1.00 0.00 O ATOM 835 CB ALA A 56 9.755 -3.084 -3.919 1.00 0.00 C ATOM 0 H ALA A 56 7.710 -4.447 -4.146 1.00 0.00 H new ATOM 0 HA ALA A 56 8.268 -1.879 -4.875 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.526 -2.315 -3.963 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.254 -3.040 -2.952 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.213 -4.065 -4.046 1.00 0.00 H new ATOM 841 N GLU A 57 10.077 -3.940 -6.733 1.00 0.00 N ATOM 842 CA GLU A 57 10.782 -4.049 -8.005 1.00 0.00 C ATOM 843 C GLU A 57 9.917 -3.533 -9.152 1.00 0.00 C ATOM 844 O GLU A 57 10.392 -2.806 -10.024 1.00 0.00 O ATOM 845 CB GLU A 57 11.185 -5.501 -8.269 1.00 0.00 C ATOM 846 CG GLU A 57 10.005 -6.457 -8.338 1.00 0.00 C ATOM 847 CD GLU A 57 9.379 -6.511 -9.718 1.00 0.00 C ATOM 848 OE1 GLU A 57 10.086 -6.213 -10.703 1.00 0.00 O ATOM 849 OE2 GLU A 57 8.181 -6.852 -9.812 1.00 0.00 O ATOM 0 H GLU A 57 10.124 -4.777 -6.151 1.00 0.00 H new ATOM 0 HA GLU A 57 11.681 -3.436 -7.946 1.00 0.00 H new ATOM 0 HB2 GLU A 57 11.738 -5.551 -9.207 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.863 -5.830 -7.482 1.00 0.00 H new ATOM 0 HG2 GLU A 57 10.334 -7.456 -8.053 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.251 -6.151 -7.613 1.00 0.00 H new ATOM 856 N ALA A 58 8.644 -3.915 -9.143 1.00 0.00 N ATOM 857 CA ALA A 58 7.712 -3.491 -10.181 1.00 0.00 C ATOM 858 C ALA A 58 7.868 -2.005 -10.485 1.00 0.00 C ATOM 859 O ALA A 58 7.811 -1.589 -11.642 1.00 0.00 O ATOM 860 CB ALA A 58 6.282 -3.799 -9.763 1.00 0.00 C ATOM 0 H ALA A 58 8.235 -4.517 -8.429 1.00 0.00 H new ATOM 0 HA ALA A 58 7.941 -4.047 -11.090 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.596 -3.477 -10.547 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.173 -4.872 -9.603 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.051 -3.269 -8.839 1.00 0.00 H new ATOM 866 N HIS A 59 8.065 -1.209 -9.439 1.00 0.00 N ATOM 867 CA HIS A 59 8.229 0.232 -9.595 1.00 0.00 C ATOM 868 C HIS A 59 9.595 0.681 -9.084 1.00 0.00 C ATOM 869 O HIS A 59 9.728 1.757 -8.503 1.00 0.00 O ATOM 870 CB HIS A 59 7.122 0.976 -8.847 1.00 0.00 C ATOM 871 CG HIS A 59 7.174 0.792 -7.362 1.00 0.00 C ATOM 872 ND1 HIS A 59 6.375 -0.107 -6.687 1.00 0.00 N ATOM 873 CD2 HIS A 59 7.936 1.397 -6.421 1.00 0.00 C ATOM 874 CE1 HIS A 59 6.643 -0.046 -5.395 1.00 0.00 C ATOM 875 NE2 HIS A 59 7.587 0.859 -5.207 1.00 0.00 N ATOM 0 H HIS A 59 8.115 -1.537 -8.475 1.00 0.00 H new ATOM 0 HA HIS A 59 8.162 0.468 -10.657 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.192 2.039 -9.076 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.154 0.634 -9.213 1.00 0.00 H new ATOM 0 HD1 HIS A 59 5.685 -0.723 -7.118 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.680 2.161 -6.593 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.171 -0.636 -4.623 1.00 0.00 H new ATOM 883 N GLY A 60 10.608 -0.152 -9.305 1.00 0.00 N ATOM 884 CA GLY A 60 11.949 0.178 -8.861 1.00 0.00 C ATOM 885 C GLY A 60 11.956 0.929 -7.544 1.00 0.00 C ATOM 886 O GLY A 60 12.510 2.025 -7.449 1.00 0.00 O ATOM 0 H GLY A 60 10.523 -1.049 -9.783 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.529 -0.739 -8.756 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.442 0.782 -9.623 1.00 0.00 H new ATOM 890 N CYS A 61 11.337 0.341 -6.526 1.00 0.00 N ATOM 891 CA CYS A 61 11.271 0.962 -5.209 1.00 0.00 C ATOM 892 C CYS A 61 12.573 1.688 -4.884 1.00 0.00 C ATOM 893 O CYS A 61 13.651 1.266 -5.301 1.00 0.00 O ATOM 894 CB CYS A 61 10.981 -0.092 -4.139 1.00 0.00 C ATOM 895 SG CYS A 61 10.457 0.599 -2.537 1.00 0.00 S ATOM 0 H CYS A 61 10.874 -0.566 -6.588 1.00 0.00 H new ATOM 0 HA CYS A 61 10.461 1.692 -5.219 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.203 -0.762 -4.506 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.876 -0.696 -3.987 1.00 0.00 H new ATOM 0 HG CYS A 61 9.254 0.190 -2.261 1.00 0.00 H new ATOM 900 N ASN A 62 12.464 2.781 -4.136 1.00 0.00 N ATOM 901 CA ASN A 62 13.633 3.566 -3.755 1.00 0.00 C ATOM 902 C ASN A 62 14.053 3.256 -2.322 1.00 0.00 C ATOM 903 O ASN A 62 15.236 3.066 -2.038 1.00 0.00 O ATOM 904 CB ASN A 62 13.339 5.061 -3.900 1.00 0.00 C ATOM 905 CG ASN A 62 12.370 5.564 -2.847 1.00 0.00 C ATOM 906 OD1 ASN A 62 12.774 5.948 -1.749 1.00 0.00 O ATOM 907 ND2 ASN A 62 11.084 5.564 -3.178 1.00 0.00 N ATOM 0 H ASN A 62 11.579 3.143 -3.782 1.00 0.00 H new ATOM 0 HA ASN A 62 14.453 3.297 -4.421 1.00 0.00 H new ATOM 0 HB2 ASN A 62 14.272 5.621 -3.829 1.00 0.00 H new ATOM 0 HB3 ASN A 62 12.927 5.253 -4.891 1.00 0.00 H new ATOM 0 HD21 ASN A 62 10.386 5.891 -2.511 1.00 0.00 H new ATOM 0 HD22 ASN A 62 10.795 5.237 -4.100 1.00 0.00 H new