USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=15 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 80:sc= 0.872 USER MOD Set 1.2: A 45 CYS SG : rot -73:sc= -0.816 USER MOD Set 1.3: A 47 ASN : amide:sc= 0.0317 X(o=-7.7,f=-8.1) USER MOD Set 1.4: A 59 HIS :FLIP no HE2:sc= -9.22! C(o=-9.2!,f=-7.7!) USER MOD Set 1.5: A 61 CYS SG : rot 119:sc= 1.46 USER MOD Set 2.1: A 28 CYS SG : rot 154:sc= -0.3 USER MOD Set 2.2: A 31 CYS SG : rot -42:sc= 0.303 USER MOD Set 2.3: A 50 CYS SG : rot -128:sc= -0.164 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -8.27! C(o=-8.4!,f=-10!) USER MOD Single : A 1 GLY N :NH3+ -123:sc= 0.105 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.00115 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 10 HIS : no HD1:sc= -0.215 X(o=-0.21,f=-0.0087) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.19 X(o=-0.19,f=-0.014) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 153:sc= -0.339 (180deg=-1.3!) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=0) 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= -0.141 X(o=-0.14,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.343 44.559 31.682 1.00 0.00 N ATOM 2 CA GLY A 1 -16.570 43.903 31.271 1.00 0.00 C ATOM 3 C GLY A 1 -16.430 43.192 29.939 1.00 0.00 C ATOM 4 O GLY A 1 -15.343 43.148 29.363 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.055 44.202 32.615 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.594 44.360 30.989 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.500 45.586 31.737 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.867 43.183 32.034 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.368 44.642 31.203 1.00 0.00 H new ATOM 8 N SER A 2 -17.531 42.631 29.451 1.00 0.00 N ATOM 9 CA SER A 2 -17.524 41.913 28.181 1.00 0.00 C ATOM 10 C SER A 2 -18.139 42.763 27.073 1.00 0.00 C ATOM 11 O SER A 2 -18.996 43.609 27.328 1.00 0.00 O ATOM 12 CB SER A 2 -18.290 40.595 28.313 1.00 0.00 C ATOM 13 OG SER A 2 -18.538 40.020 27.041 1.00 0.00 O ATOM 0 H SER A 2 -18.439 42.659 29.915 1.00 0.00 H new ATOM 0 HA SER A 2 -16.488 41.699 27.918 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.718 39.898 28.925 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.235 40.770 28.827 1.00 0.00 H new ATOM 0 HG SER A 2 -19.027 39.178 27.152 1.00 0.00 H new ATOM 19 N SER A 3 -17.695 42.530 25.842 1.00 0.00 N ATOM 20 CA SER A 3 -18.198 43.276 24.695 1.00 0.00 C ATOM 21 C SER A 3 -18.515 42.339 23.534 1.00 0.00 C ATOM 22 O SER A 3 -17.675 41.541 23.118 1.00 0.00 O ATOM 23 CB SER A 3 -17.176 44.325 24.254 1.00 0.00 C ATOM 24 OG SER A 3 -16.994 45.312 25.254 1.00 0.00 O ATOM 0 H SER A 3 -16.988 41.831 25.614 1.00 0.00 H new ATOM 0 HA SER A 3 -19.118 43.779 24.995 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.223 43.841 24.039 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.510 44.797 23.330 1.00 0.00 H new ATOM 0 HG SER A 3 -16.335 45.970 24.948 1.00 0.00 H new ATOM 30 N GLY A 4 -19.734 42.441 23.014 1.00 0.00 N ATOM 31 CA GLY A 4 -20.142 41.597 21.906 1.00 0.00 C ATOM 32 C GLY A 4 -20.544 40.206 22.354 1.00 0.00 C ATOM 33 O GLY A 4 -19.838 39.233 22.091 1.00 0.00 O ATOM 0 H GLY A 4 -20.447 43.093 23.340 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.979 42.064 21.387 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.324 41.522 21.190 1.00 0.00 H new ATOM 37 N SER A 5 -21.682 40.111 23.035 1.00 0.00 N ATOM 38 CA SER A 5 -22.175 38.830 23.526 1.00 0.00 C ATOM 39 C SER A 5 -23.285 38.294 22.627 1.00 0.00 C ATOM 40 O SER A 5 -24.468 38.517 22.884 1.00 0.00 O ATOM 41 CB SER A 5 -22.688 38.972 24.960 1.00 0.00 C ATOM 42 OG SER A 5 -22.594 37.744 25.660 1.00 0.00 O ATOM 0 H SER A 5 -22.280 40.907 23.259 1.00 0.00 H new ATOM 0 HA SER A 5 -21.347 38.121 23.513 1.00 0.00 H new ATOM 0 HB2 SER A 5 -22.112 39.736 25.481 1.00 0.00 H new ATOM 0 HB3 SER A 5 -23.725 39.308 24.947 1.00 0.00 H new ATOM 0 HG SER A 5 -22.927 37.862 26.574 1.00 0.00 H new ATOM 48 N SER A 6 -22.894 37.586 21.572 1.00 0.00 N ATOM 49 CA SER A 6 -23.855 37.022 20.632 1.00 0.00 C ATOM 50 C SER A 6 -23.156 36.130 19.611 1.00 0.00 C ATOM 51 O SER A 6 -21.931 36.018 19.603 1.00 0.00 O ATOM 52 CB SER A 6 -24.615 38.138 19.915 1.00 0.00 C ATOM 53 OG SER A 6 -25.861 37.673 19.423 1.00 0.00 O ATOM 0 H SER A 6 -21.919 37.390 21.347 1.00 0.00 H new ATOM 0 HA SER A 6 -24.563 36.415 21.195 1.00 0.00 H new ATOM 0 HB2 SER A 6 -24.779 38.969 20.601 1.00 0.00 H new ATOM 0 HB3 SER A 6 -24.014 38.519 19.089 1.00 0.00 H new ATOM 0 HG SER A 6 -26.328 38.406 18.970 1.00 0.00 H new ATOM 59 N GLY A 7 -23.945 35.495 18.749 1.00 0.00 N ATOM 60 CA GLY A 7 -23.385 34.621 17.735 1.00 0.00 C ATOM 61 C GLY A 7 -22.857 35.386 16.538 1.00 0.00 C ATOM 62 O GLY A 7 -22.745 36.611 16.576 1.00 0.00 O ATOM 0 H GLY A 7 -24.962 35.571 18.735 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -22.578 34.033 18.172 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -24.149 33.917 17.404 1.00 0.00 H new ATOM 66 N ILE A 8 -22.528 34.662 15.473 1.00 0.00 N ATOM 67 CA ILE A 8 -22.008 35.280 14.260 1.00 0.00 C ATOM 68 C ILE A 8 -23.066 35.315 13.163 1.00 0.00 C ATOM 69 O ILE A 8 -23.754 34.324 12.917 1.00 0.00 O ATOM 70 CB ILE A 8 -20.766 34.534 13.737 1.00 0.00 C ATOM 71 CG1 ILE A 8 -19.666 34.520 14.800 1.00 0.00 C ATOM 72 CG2 ILE A 8 -20.263 35.179 12.454 1.00 0.00 C ATOM 73 CD1 ILE A 8 -18.657 33.409 14.611 1.00 0.00 C ATOM 0 H ILE A 8 -22.613 33.647 15.426 1.00 0.00 H new ATOM 0 HA ILE A 8 -21.726 36.300 14.521 1.00 0.00 H new ATOM 0 HB ILE A 8 -21.045 33.503 13.518 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -19.146 35.478 14.786 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -20.124 34.420 15.784 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -19.385 34.641 12.096 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -21.046 35.141 11.696 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -19.997 36.218 12.649 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -17.907 33.460 15.400 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -19.164 32.445 14.655 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -18.171 33.520 13.641 1.00 0.00 H new ATOM 85 N HIS A 9 -23.191 36.463 12.505 1.00 0.00 N ATOM 86 CA HIS A 9 -24.164 36.628 11.432 1.00 0.00 C ATOM 87 C HIS A 9 -23.674 35.964 10.148 1.00 0.00 C ATOM 88 O HIS A 9 -22.842 36.518 9.429 1.00 0.00 O ATOM 89 CB HIS A 9 -24.434 38.112 11.182 1.00 0.00 C ATOM 90 CG HIS A 9 -25.771 38.382 10.563 1.00 0.00 C ATOM 91 ND1 HIS A 9 -25.922 38.940 9.312 1.00 0.00 N ATOM 92 CD2 HIS A 9 -27.023 38.165 11.031 1.00 0.00 C ATOM 93 CE1 HIS A 9 -27.209 39.057 9.037 1.00 0.00 C ATOM 94 NE2 HIS A 9 -27.898 38.593 10.064 1.00 0.00 N ATOM 0 H HIS A 9 -22.630 37.293 12.696 1.00 0.00 H new ATOM 0 HA HIS A 9 -25.092 36.145 11.739 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -24.366 38.650 12.128 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -23.655 38.510 10.532 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -27.284 37.735 11.987 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -27.627 39.463 8.127 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -28.915 38.558 10.128 1.00 0.00 H new ATOM 102 N HIS A 10 -24.196 34.774 9.866 1.00 0.00 N ATOM 103 CA HIS A 10 -23.811 34.035 8.669 1.00 0.00 C ATOM 104 C HIS A 10 -24.928 34.066 7.630 1.00 0.00 C ATOM 105 O HIS A 10 -26.111 34.062 7.973 1.00 0.00 O ATOM 106 CB HIS A 10 -23.470 32.588 9.025 1.00 0.00 C ATOM 107 CG HIS A 10 -24.672 31.743 9.318 1.00 0.00 C ATOM 108 ND1 HIS A 10 -25.175 31.565 10.589 1.00 0.00 N ATOM 109 CD2 HIS A 10 -25.473 31.028 8.494 1.00 0.00 C ATOM 110 CE1 HIS A 10 -26.233 30.775 10.535 1.00 0.00 C ATOM 111 NE2 HIS A 10 -26.435 30.435 9.274 1.00 0.00 N ATOM 0 H HIS A 10 -24.886 34.301 10.450 1.00 0.00 H new ATOM 0 HA HIS A 10 -22.929 34.514 8.244 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -22.914 32.141 8.201 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -22.811 32.582 9.894 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -25.374 30.940 7.422 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -26.831 30.461 11.378 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -27.184 29.831 8.935 1.00 0.00 H new ATOM 119 N LEU A 11 -24.544 34.097 6.358 1.00 0.00 N ATOM 120 CA LEU A 11 -25.513 34.129 5.268 1.00 0.00 C ATOM 121 C LEU A 11 -26.045 32.731 4.970 1.00 0.00 C ATOM 122 O LEU A 11 -25.385 31.722 5.221 1.00 0.00 O ATOM 123 CB LEU A 11 -24.876 34.723 4.010 1.00 0.00 C ATOM 124 CG LEU A 11 -24.540 36.214 4.068 1.00 0.00 C ATOM 125 CD1 LEU A 11 -23.537 36.577 2.984 1.00 0.00 C ATOM 126 CD2 LEU A 11 -25.804 37.050 3.930 1.00 0.00 C ATOM 0 H LEU A 11 -23.570 34.101 6.057 1.00 0.00 H new ATOM 0 HA LEU A 11 -26.348 34.757 5.577 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -23.960 34.173 3.796 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -25.552 34.556 3.171 1.00 0.00 H new ATOM 0 HG LEU A 11 -24.090 36.429 5.037 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -23.310 37.642 3.040 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -22.622 36.002 3.128 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -23.960 36.348 2.006 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -25.547 38.108 3.973 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -26.282 36.832 2.975 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -26.490 36.810 4.743 1.00 0.00 H new ATOM 138 N PRO A 12 -27.266 32.666 4.420 1.00 0.00 N ATOM 139 CA PRO A 12 -27.913 31.397 4.074 1.00 0.00 C ATOM 140 C PRO A 12 -27.238 30.706 2.894 1.00 0.00 C ATOM 141 O PRO A 12 -27.223 31.214 1.772 1.00 0.00 O ATOM 142 CB PRO A 12 -29.339 31.814 3.705 1.00 0.00 C ATOM 143 CG PRO A 12 -29.217 33.233 3.267 1.00 0.00 C ATOM 144 CD PRO A 12 -28.111 33.828 4.094 1.00 0.00 C ATOM 0 HA PRO A 12 -27.863 30.678 4.892 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -29.741 31.187 2.909 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -30.012 31.719 4.557 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -28.986 33.295 2.204 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -30.152 33.771 3.421 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -27.557 34.585 3.539 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -28.496 34.310 4.993 1.00 0.00 H new ATOM 152 N PRO A 13 -26.667 29.520 3.149 1.00 0.00 N ATOM 153 CA PRO A 13 -25.981 28.733 2.120 1.00 0.00 C ATOM 154 C PRO A 13 -26.947 28.157 1.091 1.00 0.00 C ATOM 155 O PRO A 13 -28.153 28.396 1.155 1.00 0.00 O ATOM 156 CB PRO A 13 -25.315 27.609 2.918 1.00 0.00 C ATOM 157 CG PRO A 13 -26.147 27.473 4.146 1.00 0.00 C ATOM 158 CD PRO A 13 -26.647 28.855 4.463 1.00 0.00 C ATOM 0 HA PRO A 13 -25.280 29.337 1.544 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -25.293 26.679 2.350 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -24.282 27.856 3.165 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -26.977 26.786 3.981 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -25.560 27.071 4.972 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -27.638 28.830 4.916 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -25.989 29.369 5.164 1.00 0.00 H new ATOM 166 N VAL A 14 -26.410 27.395 0.143 1.00 0.00 N ATOM 167 CA VAL A 14 -27.226 26.783 -0.899 1.00 0.00 C ATOM 168 C VAL A 14 -26.926 25.293 -1.027 1.00 0.00 C ATOM 169 O VAL A 14 -25.771 24.873 -0.966 1.00 0.00 O ATOM 170 CB VAL A 14 -26.995 27.460 -2.263 1.00 0.00 C ATOM 171 CG1 VAL A 14 -27.863 26.816 -3.333 1.00 0.00 C ATOM 172 CG2 VAL A 14 -27.270 28.953 -2.169 1.00 0.00 C ATOM 0 H VAL A 14 -25.414 27.187 0.075 1.00 0.00 H new ATOM 0 HA VAL A 14 -28.267 26.918 -0.606 1.00 0.00 H new ATOM 0 HB VAL A 14 -25.951 27.323 -2.545 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -27.686 27.308 -4.290 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -27.613 25.758 -3.417 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -28.913 26.920 -3.061 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -27.102 29.416 -3.141 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -28.304 29.114 -1.864 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -26.601 29.401 -1.434 1.00 0.00 H new ATOM 182 N LYS A 15 -27.976 24.498 -1.205 1.00 0.00 N ATOM 183 CA LYS A 15 -27.827 23.054 -1.343 1.00 0.00 C ATOM 184 C LYS A 15 -26.735 22.714 -2.352 1.00 0.00 C ATOM 185 O LYS A 15 -26.232 23.589 -3.055 1.00 0.00 O ATOM 186 CB LYS A 15 -29.152 22.424 -1.778 1.00 0.00 C ATOM 187 CG LYS A 15 -30.285 22.647 -0.791 1.00 0.00 C ATOM 188 CD LYS A 15 -30.149 21.747 0.426 1.00 0.00 C ATOM 189 CE LYS A 15 -31.389 21.806 1.304 1.00 0.00 C ATOM 190 NZ LYS A 15 -31.442 23.059 2.107 1.00 0.00 N ATOM 0 H LYS A 15 -28.939 24.829 -1.257 1.00 0.00 H new ATOM 0 HA LYS A 15 -27.540 22.649 -0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -29.439 22.834 -2.746 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -29.007 21.353 -1.916 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -30.293 23.690 -0.474 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -31.239 22.455 -1.282 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -29.979 20.720 0.103 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -29.276 22.047 1.006 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -32.280 21.737 0.679 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -31.401 20.945 1.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -32.302 23.060 2.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -30.605 23.113 2.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -31.456 23.880 1.469 1.00 0.00 H new ATOM 204 N ALA A 16 -26.374 21.436 -2.418 1.00 0.00 N ATOM 205 CA ALA A 16 -25.344 20.981 -3.344 1.00 0.00 C ATOM 206 C ALA A 16 -25.765 19.692 -4.042 1.00 0.00 C ATOM 207 O ALA A 16 -26.420 18.827 -3.459 1.00 0.00 O ATOM 208 CB ALA A 16 -24.026 20.780 -2.610 1.00 0.00 C ATOM 0 H ALA A 16 -26.779 20.698 -1.842 1.00 0.00 H new ATOM 0 HA ALA A 16 -25.209 21.749 -4.106 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -23.266 20.440 -3.313 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -23.711 21.723 -2.163 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -24.156 20.033 -1.827 1.00 0.00 H new ATOM 214 N PRO A 17 -25.381 19.557 -5.320 1.00 0.00 N ATOM 215 CA PRO A 17 -25.708 18.376 -6.124 1.00 0.00 C ATOM 216 C PRO A 17 -24.952 17.134 -5.665 1.00 0.00 C ATOM 217 O PRO A 17 -23.814 16.900 -6.074 1.00 0.00 O ATOM 218 CB PRO A 17 -25.270 18.777 -7.536 1.00 0.00 C ATOM 219 CG PRO A 17 -24.213 19.805 -7.327 1.00 0.00 C ATOM 220 CD PRO A 17 -24.598 20.548 -6.078 1.00 0.00 C ATOM 0 HA PRO A 17 -26.762 18.111 -6.048 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -24.885 17.920 -8.089 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -26.105 19.179 -8.110 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -23.233 19.340 -7.218 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -24.152 20.481 -8.180 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -23.722 20.879 -5.521 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -25.186 21.437 -6.304 1.00 0.00 H new ATOM 402 N HIS A 27 -5.101 5.799 -5.984 1.00 0.00 N ATOM 403 CA HIS A 27 -4.770 5.238 -7.289 1.00 0.00 C ATOM 404 C HIS A 27 -3.262 5.061 -7.438 1.00 0.00 C ATOM 405 O HIS A 27 -2.482 5.917 -7.021 1.00 0.00 O ATOM 406 CB HIS A 27 -5.302 6.138 -8.405 1.00 0.00 C ATOM 407 CG HIS A 27 -5.013 7.592 -8.190 1.00 0.00 C ATOM 408 ND1 HIS A 27 -5.993 8.520 -7.905 1.00 0.00 N ATOM 409 CD2 HIS A 27 -3.846 8.277 -8.217 1.00 0.00 C ATOM 410 CE1 HIS A 27 -5.441 9.712 -7.769 1.00 0.00 C ATOM 411 NE2 HIS A 27 -4.139 9.592 -7.952 1.00 0.00 N ATOM 0 HA HIS A 27 -5.243 4.259 -7.366 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.864 5.825 -9.353 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.380 5.999 -8.490 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.866 7.866 -8.411 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.966 10.629 -7.546 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.461 10.353 -7.904 1.00 0.00 H new ATOM 419 N CYS A 28 -2.859 3.944 -8.034 1.00 0.00 N ATOM 420 CA CYS A 28 -1.445 3.652 -8.236 1.00 0.00 C ATOM 421 C CYS A 28 -0.659 4.932 -8.508 1.00 0.00 C ATOM 422 O CYS A 28 -1.163 5.859 -9.142 1.00 0.00 O ATOM 423 CB CYS A 28 -1.265 2.674 -9.399 1.00 0.00 C ATOM 424 SG CYS A 28 0.460 2.160 -9.679 1.00 0.00 S ATOM 0 H CYS A 28 -3.492 3.226 -8.386 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.060 3.196 -7.324 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.871 1.788 -9.211 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.648 3.135 -10.310 1.00 0.00 H new ATOM 0 HG CYS A 28 0.478 0.991 -10.247 1.00 0.00 H new ATOM 429 N PHE A 29 0.578 4.975 -8.025 1.00 0.00 N ATOM 430 CA PHE A 29 1.433 6.140 -8.215 1.00 0.00 C ATOM 431 C PHE A 29 2.317 5.971 -9.447 1.00 0.00 C ATOM 432 O PHE A 29 2.807 6.950 -10.013 1.00 0.00 O ATOM 433 CB PHE A 29 2.304 6.368 -6.977 1.00 0.00 C ATOM 434 CG PHE A 29 3.219 7.552 -7.097 1.00 0.00 C ATOM 435 CD1 PHE A 29 2.743 8.836 -6.886 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.555 7.382 -7.422 1.00 0.00 C ATOM 437 CE1 PHE A 29 3.584 9.928 -6.997 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.400 8.470 -7.534 1.00 0.00 C ATOM 439 CZ PHE A 29 4.914 9.745 -7.320 1.00 0.00 C ATOM 0 H PHE A 29 1.011 4.216 -7.499 1.00 0.00 H new ATOM 0 HA PHE A 29 0.792 7.009 -8.365 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.659 6.504 -6.109 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.901 5.475 -6.793 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.704 8.986 -6.632 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.941 6.387 -7.590 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.201 10.924 -6.831 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.439 8.323 -7.789 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.573 10.597 -7.405 1.00 0.00 H new ATOM 449 N LEU A 30 2.517 4.724 -9.858 1.00 0.00 N ATOM 450 CA LEU A 30 3.342 4.425 -11.023 1.00 0.00 C ATOM 451 C LEU A 30 2.595 4.742 -12.315 1.00 0.00 C ATOM 452 O LEU A 30 2.966 5.658 -13.050 1.00 0.00 O ATOM 453 CB LEU A 30 3.761 2.954 -11.012 1.00 0.00 C ATOM 454 CG LEU A 30 4.722 2.521 -12.120 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.083 3.174 -11.931 1.00 0.00 C ATOM 456 CD2 LEU A 30 4.855 1.006 -12.149 1.00 0.00 C ATOM 0 H LEU A 30 2.119 3.903 -9.402 1.00 0.00 H new ATOM 0 HA LEU A 30 4.233 5.051 -10.976 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.226 2.737 -10.050 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.862 2.341 -11.078 1.00 0.00 H new ATOM 0 HG LEU A 30 4.314 2.848 -13.077 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.754 2.854 -12.728 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.974 4.258 -11.961 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.498 2.878 -10.967 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.543 0.716 -12.944 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.239 0.656 -11.191 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.878 0.558 -12.333 1.00 0.00 H new ATOM 468 N CYS A 31 1.539 3.982 -12.585 1.00 0.00 N ATOM 469 CA CYS A 31 0.738 4.182 -13.786 1.00 0.00 C ATOM 470 C CYS A 31 -0.406 5.156 -13.521 1.00 0.00 C ATOM 471 O CYS A 31 -0.624 6.096 -14.284 1.00 0.00 O ATOM 472 CB CYS A 31 0.181 2.846 -14.281 1.00 0.00 C ATOM 473 SG CYS A 31 -0.901 2.002 -13.083 1.00 0.00 S ATOM 0 H CYS A 31 1.218 3.221 -11.987 1.00 0.00 H new ATOM 0 HA CYS A 31 1.382 4.607 -14.556 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.377 3.016 -15.202 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.013 2.187 -14.530 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.390 2.101 -11.892 1.00 0.00 H new ATOM 478 N GLY A 32 -1.133 4.924 -12.432 1.00 0.00 N ATOM 479 CA GLY A 32 -2.246 5.789 -12.085 1.00 0.00 C ATOM 480 C GLY A 32 -3.579 5.070 -12.143 1.00 0.00 C ATOM 481 O GLY A 32 -4.626 5.699 -12.298 1.00 0.00 O ATOM 0 H GLY A 32 -0.971 4.153 -11.784 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.094 6.186 -11.081 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.266 6.641 -12.765 1.00 0.00 H new ATOM 485 N LYS A 33 -3.542 3.748 -12.021 1.00 0.00 N ATOM 486 CA LYS A 33 -4.756 2.941 -12.060 1.00 0.00 C ATOM 487 C LYS A 33 -5.662 3.262 -10.876 1.00 0.00 C ATOM 488 O LYS A 33 -5.199 3.737 -9.838 1.00 0.00 O ATOM 489 CB LYS A 33 -4.404 1.452 -12.058 1.00 0.00 C ATOM 490 CG LYS A 33 -5.565 0.552 -12.443 1.00 0.00 C ATOM 491 CD LYS A 33 -5.082 -0.805 -12.928 1.00 0.00 C ATOM 492 CE LYS A 33 -5.012 -1.811 -11.790 1.00 0.00 C ATOM 493 NZ LYS A 33 -4.759 -3.193 -12.286 1.00 0.00 N ATOM 0 H LYS A 33 -2.684 3.212 -11.894 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.291 3.180 -12.979 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.578 1.282 -12.749 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.052 1.172 -11.065 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -6.224 0.419 -11.585 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.154 1.031 -13.226 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.754 -1.176 -13.702 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.097 -0.700 -13.384 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.220 -1.523 -11.099 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.947 -1.792 -11.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.718 -3.849 -11.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.527 -3.478 -12.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.854 -3.218 -12.799 1.00 0.00 H new ATOM 507 N LYS A 34 -6.955 3.000 -11.037 1.00 0.00 N ATOM 508 CA LYS A 34 -7.926 3.258 -9.980 1.00 0.00 C ATOM 509 C LYS A 34 -8.035 2.064 -9.038 1.00 0.00 C ATOM 510 O LYS A 34 -9.115 1.499 -8.858 1.00 0.00 O ATOM 511 CB LYS A 34 -9.296 3.573 -10.584 1.00 0.00 C ATOM 512 CG LYS A 34 -9.224 4.162 -11.982 1.00 0.00 C ATOM 513 CD LYS A 34 -9.319 3.084 -13.048 1.00 0.00 C ATOM 514 CE LYS A 34 -10.759 2.857 -13.484 1.00 0.00 C ATOM 515 NZ LYS A 34 -11.405 4.119 -13.941 1.00 0.00 N ATOM 0 H LYS A 34 -7.355 2.609 -11.890 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.582 4.119 -9.407 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.889 2.659 -10.614 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.820 4.271 -9.931 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.033 4.880 -12.117 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -8.289 4.709 -12.099 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -8.717 3.370 -13.911 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -8.903 2.153 -12.663 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -10.783 2.124 -14.290 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.328 2.437 -12.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.156 3.897 -14.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.816 4.614 -13.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -10.694 4.729 -14.393 1.00 0.00 H new ATOM 604 N PHE A 41 -2.312 -1.585 -2.905 1.00 0.00 N ATOM 605 CA PHE A 41 -1.332 -2.157 -1.989 1.00 0.00 C ATOM 606 C PHE A 41 -0.347 -1.094 -1.513 1.00 0.00 C ATOM 607 O PHE A 41 -0.157 -0.071 -2.170 1.00 0.00 O ATOM 608 CB PHE A 41 -0.576 -3.301 -2.668 1.00 0.00 C ATOM 609 CG PHE A 41 -1.458 -4.450 -3.065 1.00 0.00 C ATOM 610 CD1 PHE A 41 -1.904 -5.358 -2.118 1.00 0.00 C ATOM 611 CD2 PHE A 41 -1.841 -4.623 -4.386 1.00 0.00 C ATOM 612 CE1 PHE A 41 -2.717 -6.416 -2.481 1.00 0.00 C ATOM 613 CE2 PHE A 41 -2.653 -5.678 -4.754 1.00 0.00 C ATOM 614 CZ PHE A 41 -3.091 -6.577 -3.800 1.00 0.00 C ATOM 0 HA PHE A 41 -1.866 -2.547 -1.122 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.072 -2.917 -3.555 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.199 -3.665 -1.993 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.613 -5.238 -1.085 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.500 -3.925 -5.136 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.059 -7.116 -1.733 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.945 -5.800 -5.786 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.724 -7.404 -4.086 1.00 0.00 H new ATOM 624 N GLU A 42 0.275 -1.344 -0.365 1.00 0.00 N ATOM 625 CA GLU A 42 1.239 -0.407 0.201 1.00 0.00 C ATOM 626 C GLU A 42 2.657 -0.960 0.100 1.00 0.00 C ATOM 627 O GLU A 42 2.909 -2.119 0.430 1.00 0.00 O ATOM 628 CB GLU A 42 0.898 -0.110 1.663 1.00 0.00 C ATOM 629 CG GLU A 42 1.628 1.098 2.225 1.00 0.00 C ATOM 630 CD GLU A 42 1.012 1.604 3.514 1.00 0.00 C ATOM 631 OE1 GLU A 42 -0.228 1.546 3.643 1.00 0.00 O ATOM 632 OE2 GLU A 42 1.772 2.058 4.396 1.00 0.00 O ATOM 0 H GLU A 42 0.129 -2.187 0.191 1.00 0.00 H new ATOM 0 HA GLU A 42 1.187 0.519 -0.371 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.176 0.052 1.751 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.139 -0.984 2.268 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.671 0.837 2.403 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.622 1.898 1.485 1.00 0.00 H new ATOM 639 N CYS A 43 3.581 -0.122 -0.358 1.00 0.00 N ATOM 640 CA CYS A 43 4.975 -0.525 -0.504 1.00 0.00 C ATOM 641 C CYS A 43 5.810 -0.033 0.675 1.00 0.00 C ATOM 642 O CYS A 43 5.382 0.841 1.429 1.00 0.00 O ATOM 643 CB CYS A 43 5.550 0.019 -1.813 1.00 0.00 C ATOM 644 SG CYS A 43 7.218 -0.601 -2.207 1.00 0.00 S ATOM 0 H CYS A 43 3.390 0.841 -0.635 1.00 0.00 H new ATOM 0 HA CYS A 43 5.012 -1.614 -0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.876 -0.240 -2.629 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.582 1.107 -1.759 1.00 0.00 H new ATOM 0 HG CYS A 43 7.128 -1.792 -2.719 1.00 0.00 H new ATOM 649 N ARG A 44 7.002 -0.600 0.826 1.00 0.00 N ATOM 650 CA ARG A 44 7.897 -0.220 1.913 1.00 0.00 C ATOM 651 C ARG A 44 8.141 1.286 1.914 1.00 0.00 C ATOM 652 O ARG A 44 8.287 1.901 2.971 1.00 0.00 O ATOM 653 CB ARG A 44 9.228 -0.963 1.789 1.00 0.00 C ATOM 654 CG ARG A 44 9.074 -2.468 1.637 1.00 0.00 C ATOM 655 CD ARG A 44 9.147 -3.174 2.981 1.00 0.00 C ATOM 656 NE ARG A 44 8.350 -4.398 3.001 1.00 0.00 N ATOM 657 CZ ARG A 44 7.052 -4.426 3.277 1.00 0.00 C ATOM 658 NH1 ARG A 44 6.406 -3.302 3.556 1.00 0.00 N ATOM 659 NH2 ARG A 44 6.396 -5.579 3.275 1.00 0.00 N ATOM 0 H ARG A 44 7.371 -1.324 0.210 1.00 0.00 H new ATOM 0 HA ARG A 44 7.422 -0.495 2.855 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.773 -0.573 0.929 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.834 -0.756 2.671 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.120 -2.691 1.159 1.00 0.00 H new ATOM 0 HG3 ARG A 44 9.856 -2.850 0.981 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.186 -3.414 3.208 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.797 -2.501 3.763 1.00 0.00 H new ATOM 0 HE ARG A 44 8.817 -5.280 2.791 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.907 -2.413 3.559 1.00 0.00 H new ATOM 0 HH12 ARG A 44 5.409 -3.326 3.768 1.00 0.00 H new ATOM 0 HH21 ARG A 44 6.889 -6.446 3.061 1.00 0.00 H new ATOM 0 HH22 ARG A 44 5.399 -5.599 3.487 1.00 0.00 H new ATOM 673 N CYS A 45 8.185 1.875 0.724 1.00 0.00 N ATOM 674 CA CYS A 45 8.412 3.308 0.586 1.00 0.00 C ATOM 675 C CYS A 45 7.220 4.101 1.114 1.00 0.00 C ATOM 676 O CYS A 45 7.385 5.142 1.749 1.00 0.00 O ATOM 677 CB CYS A 45 8.670 3.667 -0.879 1.00 0.00 C ATOM 678 SG CYS A 45 7.348 3.141 -2.016 1.00 0.00 S ATOM 0 H CYS A 45 8.066 1.381 -0.160 1.00 0.00 H new ATOM 0 HA CYS A 45 9.290 3.570 1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 45 8.797 4.747 -0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.609 3.211 -1.194 1.00 0.00 H new ATOM 0 HG CYS A 45 7.398 1.851 -2.172 1.00 0.00 H new ATOM 683 N GLY A 46 6.018 3.600 0.846 1.00 0.00 N ATOM 684 CA GLY A 46 4.816 4.274 1.301 1.00 0.00 C ATOM 685 C GLY A 46 3.975 4.797 0.153 1.00 0.00 C ATOM 686 O GLY A 46 3.103 5.643 0.349 1.00 0.00 O ATOM 0 H GLY A 46 5.855 2.740 0.322 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.220 3.584 1.899 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.092 5.103 1.952 1.00 0.00 H new ATOM 690 N ASN A 47 4.239 4.295 -1.049 1.00 0.00 N ATOM 691 CA ASN A 47 3.502 4.719 -2.233 1.00 0.00 C ATOM 692 C ASN A 47 2.458 3.678 -2.626 1.00 0.00 C ATOM 693 O ASN A 47 2.741 2.481 -2.656 1.00 0.00 O ATOM 694 CB ASN A 47 4.463 4.960 -3.399 1.00 0.00 C ATOM 695 CG ASN A 47 5.142 6.313 -3.319 1.00 0.00 C ATOM 696 OD1 ASN A 47 4.481 7.348 -3.235 1.00 0.00 O ATOM 697 ND2 ASN A 47 6.470 6.310 -3.344 1.00 0.00 N ATOM 0 H ASN A 47 4.958 3.594 -1.228 1.00 0.00 H new ATOM 0 HA ASN A 47 2.989 5.651 -1.996 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.221 4.176 -3.409 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.915 4.886 -4.339 1.00 0.00 H new ATOM 0 HD21 ASN A 47 6.983 7.190 -3.293 1.00 0.00 H new ATOM 0 HD22 ASN A 47 6.977 5.428 -3.415 1.00 0.00 H new ATOM 704 N ASN A 48 1.250 4.143 -2.928 1.00 0.00 N ATOM 705 CA ASN A 48 0.164 3.253 -3.320 1.00 0.00 C ATOM 706 C ASN A 48 0.285 2.860 -4.789 1.00 0.00 C ATOM 707 O ASN A 48 0.274 3.715 -5.674 1.00 0.00 O ATOM 708 CB ASN A 48 -1.189 3.923 -3.070 1.00 0.00 C ATOM 709 CG ASN A 48 -2.351 2.969 -3.263 1.00 0.00 C ATOM 710 OD1 ASN A 48 -2.678 2.183 -2.374 1.00 0.00 O ATOM 711 ND2 ASN A 48 -2.982 3.034 -4.430 1.00 0.00 N ATOM 0 H ASN A 48 0.999 5.131 -2.909 1.00 0.00 H new ATOM 0 HA ASN A 48 0.232 2.350 -2.714 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.213 4.320 -2.055 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.302 4.770 -3.746 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.772 2.417 -4.618 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.677 3.701 -5.138 1.00 0.00 H new ATOM 718 N PHE A 49 0.401 1.560 -5.040 1.00 0.00 N ATOM 719 CA PHE A 49 0.524 1.053 -6.402 1.00 0.00 C ATOM 720 C PHE A 49 -0.554 0.014 -6.696 1.00 0.00 C ATOM 721 O PHE A 49 -1.307 -0.384 -5.807 1.00 0.00 O ATOM 722 CB PHE A 49 1.910 0.440 -6.617 1.00 0.00 C ATOM 723 CG PHE A 49 3.034 1.416 -6.418 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.177 2.509 -7.257 1.00 0.00 C ATOM 725 CD2 PHE A 49 3.949 1.240 -5.393 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.210 3.409 -7.077 1.00 0.00 C ATOM 727 CE2 PHE A 49 4.984 2.137 -5.207 1.00 0.00 C ATOM 728 CZ PHE A 49 5.115 3.222 -6.051 1.00 0.00 C ATOM 0 H PHE A 49 0.412 0.839 -4.319 1.00 0.00 H new ATOM 0 HA PHE A 49 0.393 1.890 -7.087 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.039 -0.396 -5.930 1.00 0.00 H new ATOM 0 HB3 PHE A 49 1.966 0.034 -7.627 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.473 2.660 -8.062 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.853 0.392 -4.731 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.309 4.257 -7.738 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.689 1.989 -4.403 1.00 0.00 H new ATOM 0 HZ PHE A 49 5.924 3.923 -5.909 1.00 0.00 H new ATOM 738 N CYS A 50 -0.623 -0.420 -7.950 1.00 0.00 N ATOM 739 CA CYS A 50 -1.610 -1.411 -8.363 1.00 0.00 C ATOM 740 C CYS A 50 -1.120 -2.824 -8.060 1.00 0.00 C ATOM 741 O CYS A 50 0.036 -3.026 -7.690 1.00 0.00 O ATOM 742 CB CYS A 50 -1.907 -1.272 -9.858 1.00 0.00 C ATOM 743 SG CYS A 50 -0.426 -1.314 -10.918 1.00 0.00 S ATOM 0 H CYS A 50 -0.007 -0.101 -8.698 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.526 -1.234 -7.799 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.580 -2.075 -10.160 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.435 -0.333 -10.027 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.426 -0.279 -11.705 1.00 0.00 H new ATOM 748 N ALA A 51 -2.009 -3.799 -8.221 1.00 0.00 N ATOM 749 CA ALA A 51 -1.668 -5.193 -7.967 1.00 0.00 C ATOM 750 C ALA A 51 -0.502 -5.641 -8.841 1.00 0.00 C ATOM 751 O ALA A 51 0.272 -6.518 -8.458 1.00 0.00 O ATOM 752 CB ALA A 51 -2.879 -6.084 -8.203 1.00 0.00 C ATOM 0 H ALA A 51 -2.971 -3.649 -8.526 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.362 -5.282 -6.925 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.610 -7.122 -8.010 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.685 -5.787 -7.532 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.210 -5.981 -9.236 1.00 0.00 H new ATOM 758 N SER A 52 -0.382 -5.033 -10.017 1.00 0.00 N ATOM 759 CA SER A 52 0.688 -5.373 -10.947 1.00 0.00 C ATOM 760 C SER A 52 1.983 -4.659 -10.570 1.00 0.00 C ATOM 761 O SER A 52 3.078 -5.167 -10.812 1.00 0.00 O ATOM 762 CB SER A 52 0.287 -5.002 -12.376 1.00 0.00 C ATOM 763 OG SER A 52 0.949 -5.825 -13.321 1.00 0.00 O ATOM 0 H SER A 52 -1.012 -4.303 -10.348 1.00 0.00 H new ATOM 0 HA SER A 52 0.856 -6.449 -10.891 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.792 -5.104 -12.493 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.530 -3.957 -12.566 1.00 0.00 H new ATOM 0 HG SER A 52 0.675 -5.569 -14.226 1.00 0.00 H new ATOM 769 N HIS A 53 1.849 -3.478 -9.976 1.00 0.00 N ATOM 770 CA HIS A 53 3.008 -2.693 -9.564 1.00 0.00 C ATOM 771 C HIS A 53 3.099 -2.617 -8.043 1.00 0.00 C ATOM 772 O HIS A 53 3.783 -1.752 -7.495 1.00 0.00 O ATOM 773 CB HIS A 53 2.932 -1.285 -10.153 1.00 0.00 C ATOM 774 CG HIS A 53 2.771 -1.266 -11.642 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.349 -0.154 -12.340 1.00 0.00 N ATOM 776 CD2 HIS A 53 2.980 -2.232 -12.567 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.303 -0.437 -13.629 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.683 -1.692 -13.794 1.00 0.00 N ATOM 0 H HIS A 53 0.950 -3.043 -9.769 1.00 0.00 H new ATOM 0 HA HIS A 53 3.904 -3.188 -9.940 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.095 -0.755 -9.699 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.837 -0.739 -9.887 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.318 -3.240 -12.376 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.005 0.242 -14.415 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.745 -2.180 -14.687 1.00 0.00 H new ATOM 786 N ARG A 54 2.404 -3.526 -7.366 1.00 0.00 N ATOM 787 CA ARG A 54 2.406 -3.560 -5.909 1.00 0.00 C ATOM 788 C ARG A 54 3.784 -3.939 -5.375 1.00 0.00 C ATOM 789 O ARG A 54 4.209 -3.455 -4.326 1.00 0.00 O ATOM 790 CB ARG A 54 1.359 -4.553 -5.400 1.00 0.00 C ATOM 791 CG ARG A 54 1.821 -6.001 -5.444 1.00 0.00 C ATOM 792 CD ARG A 54 0.660 -6.962 -5.242 1.00 0.00 C ATOM 793 NE ARG A 54 1.080 -8.198 -4.587 1.00 0.00 N ATOM 794 CZ ARG A 54 1.211 -8.324 -3.271 1.00 0.00 C ATOM 795 NH1 ARG A 54 0.955 -7.296 -2.474 1.00 0.00 N ATOM 796 NH2 ARG A 54 1.598 -9.481 -2.750 1.00 0.00 N ATOM 0 H ARG A 54 1.832 -4.249 -7.804 1.00 0.00 H new ATOM 0 HA ARG A 54 2.158 -2.562 -5.547 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.095 -4.296 -4.374 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.453 -4.451 -5.998 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.299 -6.203 -6.403 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.572 -6.168 -4.672 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.111 -6.478 -4.643 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.212 -7.197 -6.207 1.00 0.00 H new ATOM 0 HE ARG A 54 1.284 -9.009 -5.172 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.656 -6.405 -2.871 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.057 -7.396 -1.464 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.795 -10.274 -3.360 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.698 -9.577 -1.740 1.00 0.00 H new ATOM 810 N TYR A 55 4.476 -4.808 -6.103 1.00 0.00 N ATOM 811 CA TYR A 55 5.805 -5.254 -5.702 1.00 0.00 C ATOM 812 C TYR A 55 6.820 -4.122 -5.825 1.00 0.00 C ATOM 813 O TYR A 55 6.852 -3.408 -6.827 1.00 0.00 O ATOM 814 CB TYR A 55 6.246 -6.444 -6.556 1.00 0.00 C ATOM 815 CG TYR A 55 5.179 -7.504 -6.714 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.218 -7.407 -7.712 1.00 0.00 C ATOM 817 CD2 TYR A 55 5.134 -8.603 -5.865 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.241 -8.373 -7.859 1.00 0.00 C ATOM 819 CE2 TYR A 55 4.161 -9.575 -6.006 1.00 0.00 C ATOM 820 CZ TYR A 55 3.217 -9.455 -7.004 1.00 0.00 C ATOM 821 OH TYR A 55 2.247 -10.420 -7.148 1.00 0.00 O ATOM 0 H TYR A 55 4.139 -5.218 -6.974 1.00 0.00 H new ATOM 0 HA TYR A 55 5.757 -5.563 -4.658 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.538 -6.084 -7.543 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.131 -6.895 -6.107 1.00 0.00 H new ATOM 0 HD1 TYR A 55 4.235 -6.562 -8.385 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.871 -8.700 -5.082 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.500 -8.281 -8.639 1.00 0.00 H new ATOM 0 HE2 TYR A 55 4.140 -10.424 -5.338 1.00 0.00 H new ATOM 0 HH TYR A 55 2.372 -11.114 -6.467 1.00 0.00 H new ATOM 831 N ALA A 56 7.649 -3.965 -4.798 1.00 0.00 N ATOM 832 CA ALA A 56 8.667 -2.922 -4.790 1.00 0.00 C ATOM 833 C ALA A 56 9.448 -2.909 -6.100 1.00 0.00 C ATOM 834 O ALA A 56 9.573 -1.870 -6.747 1.00 0.00 O ATOM 835 CB ALA A 56 9.611 -3.115 -3.613 1.00 0.00 C ATOM 0 H ALA A 56 7.635 -4.547 -3.961 1.00 0.00 H new ATOM 0 HA ALA A 56 8.166 -1.960 -4.685 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.366 -2.329 -3.620 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.046 -3.068 -2.682 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.098 -4.087 -3.693 1.00 0.00 H new ATOM 841 N GLU A 57 9.973 -4.069 -6.483 1.00 0.00 N ATOM 842 CA GLU A 57 10.743 -4.188 -7.716 1.00 0.00 C ATOM 843 C GLU A 57 9.922 -3.727 -8.917 1.00 0.00 C ATOM 844 O GLU A 57 10.437 -3.063 -9.816 1.00 0.00 O ATOM 845 CB GLU A 57 11.200 -5.634 -7.920 1.00 0.00 C ATOM 846 CG GLU A 57 10.057 -6.636 -7.939 1.00 0.00 C ATOM 847 CD GLU A 57 10.538 -8.071 -7.843 1.00 0.00 C ATOM 848 OE1 GLU A 57 11.480 -8.431 -8.580 1.00 0.00 O ATOM 849 OE2 GLU A 57 9.974 -8.833 -7.031 1.00 0.00 O ATOM 0 H GLU A 57 9.879 -4.938 -5.958 1.00 0.00 H new ATOM 0 HA GLU A 57 11.620 -3.546 -7.630 1.00 0.00 H new ATOM 0 HB2 GLU A 57 11.749 -5.704 -8.859 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.895 -5.903 -7.124 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.382 -6.427 -7.110 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.483 -6.510 -8.857 1.00 0.00 H new ATOM 856 N ALA A 58 8.643 -4.087 -8.925 1.00 0.00 N ATOM 857 CA ALA A 58 7.750 -3.710 -10.014 1.00 0.00 C ATOM 858 C ALA A 58 7.932 -2.244 -10.390 1.00 0.00 C ATOM 859 O ALA A 58 7.878 -1.883 -11.567 1.00 0.00 O ATOM 860 CB ALA A 58 6.304 -3.984 -9.630 1.00 0.00 C ATOM 0 H ALA A 58 8.202 -4.639 -8.190 1.00 0.00 H new ATOM 0 HA ALA A 58 8.003 -4.315 -10.885 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.649 -3.698 -10.453 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.179 -5.046 -9.419 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.047 -3.405 -8.743 1.00 0.00 H new ATOM 866 N HIS A 59 8.146 -1.402 -9.384 1.00 0.00 N ATOM 867 CA HIS A 59 8.336 0.027 -9.610 1.00 0.00 C ATOM 868 C HIS A 59 9.695 0.484 -9.089 1.00 0.00 C ATOM 869 O HIS A 59 9.824 1.576 -8.539 1.00 0.00 O ATOM 870 CB HIS A 59 7.222 0.824 -8.931 1.00 0.00 C ATOM 871 CG HIS A 59 7.215 0.693 -7.439 1.00 0.00 C ATOM 872 ND1 HIS A 59 7.958 1.314 -6.493 1.00 0.00 N flip ATOM 873 CD2 HIS A 59 6.371 -0.161 -6.762 1.00 0.00 C flip ATOM 874 CE1 HIS A 59 7.553 0.829 -5.274 1.00 0.00 C flip ATOM 875 NE2 HIS A 59 6.594 -0.059 -5.464 1.00 0.00 N flip ATOM 0 H HIS A 59 8.192 -1.684 -8.405 1.00 0.00 H new ATOM 0 HA HIS A 59 8.299 0.208 -10.684 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.327 1.876 -9.194 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.260 0.492 -9.321 1.00 0.00 H new ATOM 0 HD1 HIS A 59 8.684 2.012 -6.656 1.00 0.00 H new ATOM 0 HD2 HIS A 59 5.641 -0.812 -7.221 1.00 0.00 H new ATOM 0 HE1 HIS A 59 7.953 1.125 -4.316 1.00 0.00 H new ATOM 883 N GLY A 60 10.706 -0.362 -9.266 1.00 0.00 N ATOM 884 CA GLY A 60 12.041 -0.027 -8.807 1.00 0.00 C ATOM 885 C GLY A 60 12.028 0.775 -7.520 1.00 0.00 C ATOM 886 O GLY A 60 12.554 1.887 -7.468 1.00 0.00 O ATOM 0 H GLY A 60 10.624 -1.272 -9.719 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.610 -0.944 -8.654 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.556 0.542 -9.581 1.00 0.00 H new ATOM 890 N CYS A 61 11.425 0.211 -6.480 1.00 0.00 N ATOM 891 CA CYS A 61 11.343 0.881 -5.187 1.00 0.00 C ATOM 892 C CYS A 61 12.652 1.593 -4.860 1.00 0.00 C ATOM 893 O CYS A 61 13.723 1.177 -5.298 1.00 0.00 O ATOM 894 CB CYS A 61 11.009 -0.128 -4.087 1.00 0.00 C ATOM 895 SG CYS A 61 10.417 0.629 -2.539 1.00 0.00 S ATOM 0 H CYS A 61 10.985 -0.709 -6.507 1.00 0.00 H new ATOM 0 HA CYS A 61 10.549 1.626 -5.241 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.248 -0.815 -4.457 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.897 -0.722 -3.872 1.00 0.00 H new ATOM 0 HG CYS A 61 9.208 0.221 -2.291 1.00 0.00 H new ATOM 900 N ASN A 62 12.556 2.669 -4.085 1.00 0.00 N ATOM 901 CA ASN A 62 13.732 3.440 -3.699 1.00 0.00 C ATOM 902 C ASN A 62 14.122 3.149 -2.252 1.00 0.00 C ATOM 903 O ASN A 62 15.304 3.024 -1.930 1.00 0.00 O ATOM 904 CB ASN A 62 13.468 4.936 -3.876 1.00 0.00 C ATOM 905 CG ASN A 62 14.344 5.788 -2.978 1.00 0.00 C ATOM 906 OD1 ASN A 62 15.469 6.135 -3.336 1.00 0.00 O ATOM 907 ND2 ASN A 62 13.829 6.130 -1.802 1.00 0.00 N ATOM 0 H ASN A 62 11.676 3.026 -3.712 1.00 0.00 H new ATOM 0 HA ASN A 62 14.558 3.145 -4.346 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.641 5.212 -4.916 1.00 0.00 H new ATOM 0 HB3 ASN A 62 12.420 5.145 -3.661 1.00 0.00 H new ATOM 0 HD21 ASN A 62 14.371 6.703 -1.155 1.00 0.00 H new ATOM 0 HD22 ASN A 62 12.892 5.820 -1.546 1.00 0.00 H new