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 31:sc= 0.147 USER MOD Set 1.2: A 45 CYS SG : rot -72:sc= -0.19 USER MOD Set 1.3: A 59 HIS : no HE2:sc= -6.81! K(o=-5.6!,f=-3.5) USER MOD Set 1.4: A 61 CYS SG : rot 124:sc= 1.26 USER MOD Set 2.1: A 28 CYS SG : rot 156:sc= -0.801 USER MOD Set 2.2: A 31 CYS SG : rot -41:sc= 0.101 USER MOD Set 2.3: A 50 CYS SG : rot -127:sc= 0.274 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -5.11! C(o=-5.5!,f=-7.8!) USER MOD Set 3.1: A 27 HIS : no HD1:sc= 0.183 X(o=0.38,f=-0.095) USER MOD Set 3.2: A 34 LYS NZ :NH3+ -149:sc= 0.197 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -104:sc= 0.075 (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= 0.00431 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc=-0.00836 K(o=-0.0084,f=-1.3!) USER MOD Single : A 48 ASN : amide:sc= -2.32! K(o=-2.3!,f=-1) 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 X(o=0,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -56.218 59.291 -33.921 1.00 0.00 N ATOM 2 CA GLY A 1 -55.349 58.975 -32.802 1.00 0.00 C ATOM 3 C GLY A 1 -55.087 57.488 -32.673 1.00 0.00 C ATOM 4 O GLY A 1 -55.756 56.675 -33.311 1.00 0.00 O ATOM 0 H1 GLY A 1 -55.652 59.682 -34.701 1.00 0.00 H new ATOM 0 H2 GLY A 1 -56.699 58.427 -34.242 1.00 0.00 H new ATOM 0 H3 GLY A 1 -56.927 59.991 -33.623 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -54.401 59.499 -32.923 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -55.800 59.342 -31.880 1.00 0.00 H new ATOM 8 N SER A 2 -54.110 57.130 -31.846 1.00 0.00 N ATOM 9 CA SER A 2 -53.758 55.731 -31.639 1.00 0.00 C ATOM 10 C SER A 2 -52.733 55.588 -30.517 1.00 0.00 C ATOM 11 O SER A 2 -52.147 56.573 -30.068 1.00 0.00 O ATOM 12 CB SER A 2 -53.203 55.126 -32.931 1.00 0.00 C ATOM 13 OG SER A 2 -53.424 53.727 -32.975 1.00 0.00 O ATOM 0 H SER A 2 -53.548 57.790 -31.308 1.00 0.00 H new ATOM 0 HA SER A 2 -54.662 55.194 -31.353 1.00 0.00 H new ATOM 0 HB2 SER A 2 -53.677 55.599 -33.791 1.00 0.00 H new ATOM 0 HB3 SER A 2 -52.135 55.331 -33.003 1.00 0.00 H new ATOM 0 HG SER A 2 -53.062 53.365 -33.811 1.00 0.00 H new ATOM 19 N SER A 3 -52.523 54.355 -30.069 1.00 0.00 N ATOM 20 CA SER A 3 -51.573 54.082 -28.997 1.00 0.00 C ATOM 21 C SER A 3 -51.330 52.583 -28.855 1.00 0.00 C ATOM 22 O SER A 3 -52.034 51.769 -29.451 1.00 0.00 O ATOM 23 CB SER A 3 -52.086 54.655 -27.674 1.00 0.00 C ATOM 24 OG SER A 3 -53.416 54.237 -27.419 1.00 0.00 O ATOM 0 H SER A 3 -52.998 53.529 -30.432 1.00 0.00 H new ATOM 0 HA SER A 3 -50.628 54.563 -29.251 1.00 0.00 H new ATOM 0 HB2 SER A 3 -51.438 54.333 -26.859 1.00 0.00 H new ATOM 0 HB3 SER A 3 -52.043 55.744 -27.705 1.00 0.00 H new ATOM 0 HG SER A 3 -53.720 54.615 -26.567 1.00 0.00 H new ATOM 30 N GLY A 4 -50.326 52.225 -28.060 1.00 0.00 N ATOM 31 CA GLY A 4 -50.006 50.825 -27.853 1.00 0.00 C ATOM 32 C GLY A 4 -48.641 50.629 -27.223 1.00 0.00 C ATOM 33 O GLY A 4 -47.759 51.475 -27.362 1.00 0.00 O ATOM 0 H GLY A 4 -49.729 52.880 -27.556 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -50.765 50.372 -27.215 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -50.040 50.303 -28.809 1.00 0.00 H new ATOM 37 N SER A 5 -48.468 49.509 -26.527 1.00 0.00 N ATOM 38 CA SER A 5 -47.202 49.207 -25.869 1.00 0.00 C ATOM 39 C SER A 5 -47.210 47.792 -25.300 1.00 0.00 C ATOM 40 O SER A 5 -48.241 47.118 -25.296 1.00 0.00 O ATOM 41 CB SER A 5 -46.930 50.217 -24.752 1.00 0.00 C ATOM 42 OG SER A 5 -45.540 50.349 -24.512 1.00 0.00 O ATOM 0 H SER A 5 -49.188 48.797 -26.405 1.00 0.00 H new ATOM 0 HA SER A 5 -46.408 49.276 -26.613 1.00 0.00 H new ATOM 0 HB2 SER A 5 -47.349 51.186 -25.023 1.00 0.00 H new ATOM 0 HB3 SER A 5 -47.431 49.898 -23.838 1.00 0.00 H new ATOM 0 HG SER A 5 -45.392 51.001 -23.795 1.00 0.00 H new ATOM 48 N SER A 6 -46.054 47.348 -24.819 1.00 0.00 N ATOM 49 CA SER A 6 -45.925 46.011 -24.250 1.00 0.00 C ATOM 50 C SER A 6 -44.653 45.896 -23.416 1.00 0.00 C ATOM 51 O SER A 6 -43.892 46.854 -23.287 1.00 0.00 O ATOM 52 CB SER A 6 -45.917 44.960 -25.361 1.00 0.00 C ATOM 53 OG SER A 6 -46.378 43.708 -24.882 1.00 0.00 O ATOM 0 H SER A 6 -45.193 47.894 -24.812 1.00 0.00 H new ATOM 0 HA SER A 6 -46.782 45.835 -23.600 1.00 0.00 H new ATOM 0 HB2 SER A 6 -46.548 45.292 -26.185 1.00 0.00 H new ATOM 0 HB3 SER A 6 -44.907 44.852 -25.757 1.00 0.00 H new ATOM 0 HG SER A 6 -46.365 43.054 -25.611 1.00 0.00 H new ATOM 59 N GLY A 7 -44.428 44.713 -22.850 1.00 0.00 N ATOM 60 CA GLY A 7 -43.248 44.493 -22.035 1.00 0.00 C ATOM 61 C GLY A 7 -43.124 43.055 -21.571 1.00 0.00 C ATOM 62 O GLY A 7 -44.059 42.500 -20.994 1.00 0.00 O ATOM 0 H GLY A 7 -45.042 43.904 -22.942 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -42.360 44.765 -22.606 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -43.283 45.150 -21.166 1.00 0.00 H new ATOM 66 N ILE A 8 -41.968 42.451 -21.825 1.00 0.00 N ATOM 67 CA ILE A 8 -41.727 41.069 -21.430 1.00 0.00 C ATOM 68 C ILE A 8 -40.406 40.935 -20.679 1.00 0.00 C ATOM 69 O ILE A 8 -39.401 41.537 -21.057 1.00 0.00 O ATOM 70 CB ILE A 8 -41.708 40.129 -22.650 1.00 0.00 C ATOM 71 CG1 ILE A 8 -43.043 40.199 -23.394 1.00 0.00 C ATOM 72 CG2 ILE A 8 -41.412 38.702 -22.214 1.00 0.00 C ATOM 73 CD1 ILE A 8 -42.996 39.588 -24.778 1.00 0.00 C ATOM 0 H ILE A 8 -41.184 42.897 -22.302 1.00 0.00 H new ATOM 0 HA ILE A 8 -42.548 40.781 -20.773 1.00 0.00 H new ATOM 0 HB ILE A 8 -40.918 40.452 -23.328 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -43.805 39.688 -22.806 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -43.350 41.242 -23.476 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -41.402 38.049 -23.087 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -40.440 38.666 -21.723 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -42.182 38.367 -21.519 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -43.976 39.673 -25.247 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -42.258 40.114 -25.383 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -42.720 38.536 -24.702 1.00 0.00 H new ATOM 85 N HIS A 9 -40.415 40.139 -19.614 1.00 0.00 N ATOM 86 CA HIS A 9 -39.216 39.924 -18.811 1.00 0.00 C ATOM 87 C HIS A 9 -39.226 38.533 -18.184 1.00 0.00 C ATOM 88 O HIS A 9 -40.280 37.913 -18.039 1.00 0.00 O ATOM 89 CB HIS A 9 -39.111 40.988 -17.718 1.00 0.00 C ATOM 90 CG HIS A 9 -38.467 42.259 -18.180 1.00 0.00 C ATOM 91 ND1 HIS A 9 -39.154 43.447 -18.311 1.00 0.00 N ATOM 92 CD2 HIS A 9 -37.189 42.523 -18.541 1.00 0.00 C ATOM 93 CE1 HIS A 9 -38.328 44.387 -18.734 1.00 0.00 C ATOM 94 NE2 HIS A 9 -37.129 43.852 -18.881 1.00 0.00 N ATOM 0 H HIS A 9 -41.238 39.633 -19.287 1.00 0.00 H new ATOM 0 HA HIS A 9 -38.349 40.002 -19.467 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -40.110 41.212 -17.343 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -38.540 40.584 -16.882 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -36.370 41.820 -18.558 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -38.588 45.417 -18.927 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -36.294 44.346 -19.196 1.00 0.00 H new ATOM 102 N HIS A 10 -38.045 38.048 -17.814 1.00 0.00 N ATOM 103 CA HIS A 10 -37.917 36.729 -17.203 1.00 0.00 C ATOM 104 C HIS A 10 -36.655 36.646 -16.350 1.00 0.00 C ATOM 105 O HIS A 10 -35.653 37.301 -16.640 1.00 0.00 O ATOM 106 CB HIS A 10 -37.891 35.645 -18.280 1.00 0.00 C ATOM 107 CG HIS A 10 -38.408 34.320 -17.809 1.00 0.00 C ATOM 108 ND1 HIS A 10 -37.604 33.212 -17.650 1.00 0.00 N ATOM 109 CD2 HIS A 10 -39.657 33.931 -17.460 1.00 0.00 C ATOM 110 CE1 HIS A 10 -38.335 32.197 -17.225 1.00 0.00 C ATOM 111 NE2 HIS A 10 -39.585 32.607 -17.102 1.00 0.00 N ATOM 0 H HIS A 10 -37.163 38.548 -17.926 1.00 0.00 H new ATOM 0 HA HIS A 10 -38.781 36.569 -16.558 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -38.486 35.976 -19.131 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -36.868 35.521 -18.635 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -40.544 34.547 -17.463 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -37.973 31.202 -17.014 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -40.369 32.033 -16.792 1.00 0.00 H new ATOM 119 N LEU A 11 -36.710 35.838 -15.297 1.00 0.00 N ATOM 120 CA LEU A 11 -35.572 35.669 -14.401 1.00 0.00 C ATOM 121 C LEU A 11 -35.275 34.191 -14.170 1.00 0.00 C ATOM 122 O LEU A 11 -36.044 33.470 -13.534 1.00 0.00 O ATOM 123 CB LEU A 11 -35.843 36.361 -13.065 1.00 0.00 C ATOM 124 CG LEU A 11 -35.506 37.852 -13.000 1.00 0.00 C ATOM 125 CD1 LEU A 11 -36.204 38.506 -11.817 1.00 0.00 C ATOM 126 CD2 LEU A 11 -34.001 38.055 -12.914 1.00 0.00 C ATOM 0 H LEU A 11 -37.531 35.289 -15.043 1.00 0.00 H new ATOM 0 HA LEU A 11 -34.701 36.126 -14.870 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -36.898 36.237 -12.822 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -35.275 35.846 -12.290 1.00 0.00 H new ATOM 0 HG LEU A 11 -35.864 38.326 -13.914 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -35.953 39.566 -11.787 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -37.283 38.392 -11.923 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -35.877 38.029 -10.893 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -33.780 39.121 -12.869 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -33.619 37.567 -12.018 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -33.525 37.623 -13.794 1.00 0.00 H new ATOM 138 N PRO A 12 -34.132 33.727 -14.697 1.00 0.00 N ATOM 139 CA PRO A 12 -33.706 32.331 -14.559 1.00 0.00 C ATOM 140 C PRO A 12 -33.300 31.987 -13.130 1.00 0.00 C ATOM 141 O PRO A 12 -32.598 32.744 -12.459 1.00 0.00 O ATOM 142 CB PRO A 12 -32.498 32.235 -15.495 1.00 0.00 C ATOM 143 CG PRO A 12 -31.971 33.626 -15.578 1.00 0.00 C ATOM 144 CD PRO A 12 -33.168 34.530 -15.468 1.00 0.00 C ATOM 0 HA PRO A 12 -34.508 31.634 -14.802 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -31.747 31.550 -15.102 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -32.787 31.862 -16.478 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -31.259 33.822 -14.776 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -31.445 33.788 -16.519 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -32.922 35.462 -14.958 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -33.561 34.797 -16.449 1.00 0.00 H new ATOM 152 N PRO A 13 -33.752 30.819 -12.651 1.00 0.00 N ATOM 153 CA PRO A 13 -33.447 30.348 -11.297 1.00 0.00 C ATOM 154 C PRO A 13 -31.981 29.961 -11.133 1.00 0.00 C ATOM 155 O PRO A 13 -31.321 29.569 -12.096 1.00 0.00 O ATOM 156 CB PRO A 13 -34.346 29.119 -11.138 1.00 0.00 C ATOM 157 CG PRO A 13 -34.578 28.638 -12.529 1.00 0.00 C ATOM 158 CD PRO A 13 -34.593 29.866 -13.395 1.00 0.00 C ATOM 0 HA PRO A 13 -33.621 31.121 -10.548 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -33.866 28.353 -10.529 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -35.284 29.376 -10.646 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -33.791 27.951 -12.840 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -35.522 28.097 -12.603 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -34.189 29.663 -14.387 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -35.605 30.247 -13.535 1.00 0.00 H new ATOM 166 N VAL A 14 -31.477 30.074 -9.908 1.00 0.00 N ATOM 167 CA VAL A 14 -30.089 29.734 -9.619 1.00 0.00 C ATOM 168 C VAL A 14 -29.976 28.945 -8.319 1.00 0.00 C ATOM 169 O VAL A 14 -30.580 29.304 -7.307 1.00 0.00 O ATOM 170 CB VAL A 14 -29.212 30.996 -9.518 1.00 0.00 C ATOM 171 CG1 VAL A 14 -27.778 30.624 -9.171 1.00 0.00 C ATOM 172 CG2 VAL A 14 -29.266 31.787 -10.817 1.00 0.00 C ATOM 0 H VAL A 14 -32.009 30.398 -9.100 1.00 0.00 H new ATOM 0 HA VAL A 14 -29.735 29.119 -10.446 1.00 0.00 H new ATOM 0 HB VAL A 14 -29.603 31.626 -8.718 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -27.174 31.529 -9.104 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -27.759 30.103 -8.214 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -27.373 29.974 -9.946 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -28.641 32.675 -10.728 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -28.901 31.167 -11.636 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -30.295 32.086 -11.018 1.00 0.00 H new ATOM 182 N LYS A 15 -29.198 27.869 -8.352 1.00 0.00 N ATOM 183 CA LYS A 15 -29.003 27.028 -7.177 1.00 0.00 C ATOM 184 C LYS A 15 -27.970 25.940 -7.451 1.00 0.00 C ATOM 185 O LYS A 15 -27.849 25.456 -8.576 1.00 0.00 O ATOM 186 CB LYS A 15 -30.329 26.392 -6.753 1.00 0.00 C ATOM 187 CG LYS A 15 -30.304 25.811 -5.350 1.00 0.00 C ATOM 188 CD LYS A 15 -31.257 24.635 -5.217 1.00 0.00 C ATOM 189 CE LYS A 15 -31.336 24.141 -3.781 1.00 0.00 C ATOM 190 NZ LYS A 15 -30.178 23.272 -3.429 1.00 0.00 N ATOM 0 H LYS A 15 -28.691 27.558 -9.181 1.00 0.00 H new ATOM 0 HA LYS A 15 -28.634 27.659 -6.368 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -31.117 27.142 -6.812 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -30.586 25.603 -7.459 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -29.291 25.489 -5.106 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -30.575 26.583 -4.630 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -32.250 24.930 -5.557 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -30.927 23.823 -5.865 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -31.368 24.995 -3.104 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -32.263 23.586 -3.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -30.269 22.956 -2.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -30.162 22.444 -4.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -29.294 23.809 -3.541 1.00 0.00 H new ATOM 204 N ALA A 16 -27.229 25.559 -6.416 1.00 0.00 N ATOM 205 CA ALA A 16 -26.209 24.526 -6.546 1.00 0.00 C ATOM 206 C ALA A 16 -25.975 23.816 -5.216 1.00 0.00 C ATOM 207 O ALA A 16 -25.672 24.438 -4.198 1.00 0.00 O ATOM 208 CB ALA A 16 -24.910 25.128 -7.061 1.00 0.00 C ATOM 0 H ALA A 16 -27.316 25.950 -5.478 1.00 0.00 H new ATOM 0 HA ALA A 16 -26.564 23.788 -7.265 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -24.157 24.345 -7.153 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -25.081 25.583 -8.037 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -24.559 25.888 -6.363 1.00 0.00 H new ATOM 214 N PRO A 17 -26.119 22.483 -5.223 1.00 0.00 N ATOM 215 CA PRO A 17 -25.927 21.660 -4.025 1.00 0.00 C ATOM 216 C PRO A 17 -24.467 21.598 -3.592 1.00 0.00 C ATOM 217 O PRO A 17 -23.561 21.847 -4.388 1.00 0.00 O ATOM 218 CB PRO A 17 -26.414 20.276 -4.464 1.00 0.00 C ATOM 219 CG PRO A 17 -26.236 20.264 -5.943 1.00 0.00 C ATOM 220 CD PRO A 17 -26.479 21.675 -6.401 1.00 0.00 C ATOM 0 HA PRO A 17 -26.461 22.062 -3.164 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -25.835 19.484 -3.989 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -27.457 20.118 -4.189 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -25.233 19.934 -6.213 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -26.936 19.575 -6.415 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -25.865 21.928 -7.265 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -27.518 21.830 -6.692 1.00 0.00 H new ATOM 402 N HIS A 27 -5.052 6.002 -6.080 1.00 0.00 N ATOM 403 CA HIS A 27 -4.750 5.215 -7.271 1.00 0.00 C ATOM 404 C HIS A 27 -3.244 5.036 -7.437 1.00 0.00 C ATOM 405 O HIS A 27 -2.455 5.845 -6.948 1.00 0.00 O ATOM 406 CB HIS A 27 -5.336 5.886 -8.513 1.00 0.00 C ATOM 407 CG HIS A 27 -5.225 7.380 -8.496 1.00 0.00 C ATOM 408 ND1 HIS A 27 -6.189 8.199 -7.948 1.00 0.00 N ATOM 409 CD2 HIS A 27 -4.256 8.201 -8.962 1.00 0.00 C ATOM 410 CE1 HIS A 27 -5.818 9.460 -8.079 1.00 0.00 C ATOM 411 NE2 HIS A 27 -4.648 9.489 -8.691 1.00 0.00 N ATOM 0 HA HIS A 27 -5.203 4.231 -7.151 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.827 5.502 -9.397 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.386 5.609 -8.604 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.344 7.900 -9.455 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.377 10.321 -7.743 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.121 10.331 -8.924 1.00 0.00 H new ATOM 419 N CYS A 28 -2.852 3.972 -8.129 1.00 0.00 N ATOM 420 CA CYS A 28 -1.441 3.686 -8.359 1.00 0.00 C ATOM 421 C CYS A 28 -0.670 4.965 -8.669 1.00 0.00 C ATOM 422 O CYS A 28 -1.193 5.879 -9.308 1.00 0.00 O ATOM 423 CB CYS A 28 -1.282 2.690 -9.509 1.00 0.00 C ATOM 424 SG CYS A 28 0.438 2.173 -9.813 1.00 0.00 S ATOM 0 H CYS A 28 -3.492 3.293 -8.541 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.032 3.248 -7.449 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.883 1.806 -9.296 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.682 3.136 -10.420 1.00 0.00 H new ATOM 0 HG CYS A 28 0.445 1.016 -10.407 1.00 0.00 H new ATOM 429 N PHE A 29 0.576 5.024 -8.212 1.00 0.00 N ATOM 430 CA PHE A 29 1.420 6.192 -8.439 1.00 0.00 C ATOM 431 C PHE A 29 2.289 6.001 -9.679 1.00 0.00 C ATOM 432 O PHE A 29 2.771 6.970 -10.268 1.00 0.00 O ATOM 433 CB PHE A 29 2.304 6.454 -7.218 1.00 0.00 C ATOM 434 CG PHE A 29 3.354 7.503 -7.452 1.00 0.00 C ATOM 435 CD1 PHE A 29 2.995 8.814 -7.718 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.700 7.177 -7.406 1.00 0.00 C ATOM 437 CE1 PHE A 29 3.959 9.780 -7.934 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.668 8.139 -7.622 1.00 0.00 C ATOM 439 CZ PHE A 29 5.297 9.443 -7.885 1.00 0.00 C ATOM 0 H PHE A 29 1.024 4.277 -7.682 1.00 0.00 H new ATOM 0 HA PHE A 29 0.771 7.053 -8.600 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.675 6.761 -6.383 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.790 5.524 -6.925 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.950 9.084 -7.757 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.996 6.159 -7.199 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.666 10.799 -8.141 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.714 7.871 -7.585 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.052 10.197 -8.052 1.00 0.00 H new ATOM 449 N LEU A 30 2.487 4.747 -10.068 1.00 0.00 N ATOM 450 CA LEU A 30 3.298 4.428 -11.238 1.00 0.00 C ATOM 451 C LEU A 30 2.544 4.742 -12.526 1.00 0.00 C ATOM 452 O LEU A 30 2.885 5.683 -13.244 1.00 0.00 O ATOM 453 CB LEU A 30 3.701 2.952 -11.216 1.00 0.00 C ATOM 454 CG LEU A 30 4.816 2.547 -12.181 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.141 3.159 -11.752 1.00 0.00 C ATOM 456 CD2 LEU A 30 4.928 1.031 -12.260 1.00 0.00 C ATOM 0 H LEU A 30 2.097 3.934 -9.591 1.00 0.00 H new ATOM 0 HA LEU A 30 4.196 5.045 -11.206 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.013 2.696 -10.203 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.819 2.352 -11.439 1.00 0.00 H new ATOM 0 HG LEU A 30 4.568 2.926 -13.173 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.923 2.860 -12.450 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.055 4.246 -11.747 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.396 2.810 -10.751 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.726 0.761 -12.951 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.153 0.631 -11.271 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.985 0.614 -12.614 1.00 0.00 H new ATOM 468 N CYS A 31 1.517 3.949 -12.813 1.00 0.00 N ATOM 469 CA CYS A 31 0.713 4.143 -14.013 1.00 0.00 C ATOM 470 C CYS A 31 -0.470 5.067 -13.733 1.00 0.00 C ATOM 471 O CYS A 31 -0.756 5.978 -14.507 1.00 0.00 O ATOM 472 CB CYS A 31 0.209 2.797 -14.538 1.00 0.00 C ATOM 473 SG CYS A 31 -0.870 1.903 -13.374 1.00 0.00 S ATOM 0 H CYS A 31 1.222 3.166 -12.230 1.00 0.00 H new ATOM 0 HA CYS A 31 1.344 4.608 -14.771 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.335 2.962 -15.468 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.067 2.168 -14.778 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.395 2.014 -12.169 1.00 0.00 H new ATOM 478 N GLY A 32 -1.153 4.823 -12.618 1.00 0.00 N ATOM 479 CA GLY A 32 -2.295 5.640 -12.255 1.00 0.00 C ATOM 480 C GLY A 32 -3.585 4.845 -12.207 1.00 0.00 C ATOM 481 O GLY A 32 -4.676 5.413 -12.269 1.00 0.00 O ATOM 0 H GLY A 32 -0.935 4.074 -11.960 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.117 6.096 -11.281 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.399 6.453 -12.974 1.00 0.00 H new ATOM 485 N LYS A 33 -3.462 3.527 -12.098 1.00 0.00 N ATOM 486 CA LYS A 33 -4.626 2.651 -12.042 1.00 0.00 C ATOM 487 C LYS A 33 -5.488 2.968 -10.824 1.00 0.00 C ATOM 488 O LYS A 33 -4.973 3.312 -9.760 1.00 0.00 O ATOM 489 CB LYS A 33 -4.187 1.186 -12.002 1.00 0.00 C ATOM 490 CG LYS A 33 -5.317 0.220 -11.693 1.00 0.00 C ATOM 491 CD LYS A 33 -5.979 -0.290 -12.962 1.00 0.00 C ATOM 492 CE LYS A 33 -7.364 -0.853 -12.681 1.00 0.00 C ATOM 493 NZ LYS A 33 -7.306 -2.275 -12.244 1.00 0.00 N ATOM 0 H LYS A 33 -2.567 3.041 -12.047 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.220 2.821 -12.940 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.747 0.921 -12.963 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.406 1.070 -11.251 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.930 -0.623 -11.120 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.060 0.716 -11.068 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.055 0.522 -13.685 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.356 -1.062 -13.414 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.849 -0.255 -11.909 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.977 -0.774 -13.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.269 -2.622 -12.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.866 -2.850 -12.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.742 -2.348 -11.373 1.00 0.00 H new ATOM 507 N LYS A 34 -6.801 2.848 -10.986 1.00 0.00 N ATOM 508 CA LYS A 34 -7.735 3.118 -9.899 1.00 0.00 C ATOM 509 C LYS A 34 -7.748 1.970 -8.895 1.00 0.00 C ATOM 510 O LYS A 34 -8.425 0.962 -9.099 1.00 0.00 O ATOM 511 CB LYS A 34 -9.143 3.342 -10.453 1.00 0.00 C ATOM 512 CG LYS A 34 -9.441 4.793 -10.792 1.00 0.00 C ATOM 513 CD LYS A 34 -9.629 5.630 -9.538 1.00 0.00 C ATOM 514 CE LYS A 34 -9.511 7.117 -9.837 1.00 0.00 C ATOM 515 NZ LYS A 34 -9.465 7.932 -8.592 1.00 0.00 N ATOM 0 H LYS A 34 -7.243 2.565 -11.861 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.405 4.022 -9.386 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.273 2.735 -11.349 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.872 2.992 -9.722 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -8.625 5.204 -11.386 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -10.340 4.847 -11.405 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.607 5.422 -9.104 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -8.883 5.347 -8.795 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -8.610 7.299 -10.423 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -10.358 7.433 -10.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -9.898 8.861 -8.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -9.989 7.444 -7.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -8.476 8.061 -8.298 1.00 0.00 H new ATOM 604 N PHE A 41 -2.459 -1.542 -2.528 1.00 0.00 N ATOM 605 CA PHE A 41 -1.426 -2.152 -1.699 1.00 0.00 C ATOM 606 C PHE A 41 -0.473 -1.094 -1.151 1.00 0.00 C ATOM 607 O PHE A 41 -0.492 0.057 -1.586 1.00 0.00 O ATOM 608 CB PHE A 41 -0.643 -3.190 -2.505 1.00 0.00 C ATOM 609 CG PHE A 41 -1.436 -4.426 -2.821 1.00 0.00 C ATOM 610 CD1 PHE A 41 -1.781 -5.319 -1.819 1.00 0.00 C ATOM 611 CD2 PHE A 41 -1.837 -4.696 -4.120 1.00 0.00 C ATOM 612 CE1 PHE A 41 -2.510 -6.457 -2.106 1.00 0.00 C ATOM 613 CE2 PHE A 41 -2.567 -5.832 -4.413 1.00 0.00 C ATOM 614 CZ PHE A 41 -2.903 -6.714 -3.405 1.00 0.00 C ATOM 0 HA PHE A 41 -1.914 -2.646 -0.859 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.306 -2.736 -3.437 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.250 -3.473 -1.947 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.476 -5.123 -0.802 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.576 -4.010 -4.913 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -2.772 -7.145 -1.316 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.874 -6.030 -5.429 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.472 -7.603 -3.632 1.00 0.00 H new ATOM 624 N GLU A 42 0.357 -1.493 -0.192 1.00 0.00 N ATOM 625 CA GLU A 42 1.315 -0.578 0.417 1.00 0.00 C ATOM 626 C GLU A 42 2.741 -1.100 0.259 1.00 0.00 C ATOM 627 O GLU A 42 3.027 -2.260 0.559 1.00 0.00 O ATOM 628 CB GLU A 42 0.994 -0.381 1.900 1.00 0.00 C ATOM 629 CG GLU A 42 1.875 0.653 2.581 1.00 0.00 C ATOM 630 CD GLU A 42 1.562 0.805 4.057 1.00 0.00 C ATOM 631 OE1 GLU A 42 0.645 1.582 4.393 1.00 0.00 O ATOM 632 OE2 GLU A 42 2.235 0.145 4.876 1.00 0.00 O ATOM 0 H GLU A 42 0.385 -2.443 0.179 1.00 0.00 H new ATOM 0 HA GLU A 42 1.238 0.382 -0.094 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.049 -0.080 2.001 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.102 -1.335 2.416 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.921 0.369 2.463 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.748 1.616 2.086 1.00 0.00 H new ATOM 639 N CYS A 43 3.632 -0.235 -0.215 1.00 0.00 N ATOM 640 CA CYS A 43 5.027 -0.607 -0.415 1.00 0.00 C ATOM 641 C CYS A 43 5.897 -0.087 0.726 1.00 0.00 C ATOM 642 O CYS A 43 5.485 0.791 1.484 1.00 0.00 O ATOM 643 CB CYS A 43 5.536 -0.058 -1.749 1.00 0.00 C ATOM 644 SG CYS A 43 7.205 -0.633 -2.201 1.00 0.00 S ATOM 0 H CYS A 43 3.412 0.728 -0.468 1.00 0.00 H new ATOM 0 HA CYS A 43 5.089 -1.695 -0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.839 -0.344 -2.537 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.538 1.031 -1.705 1.00 0.00 H new ATOM 0 HG CYS A 43 7.398 -1.825 -1.720 1.00 0.00 H new ATOM 649 N ARG A 44 7.102 -0.637 0.842 1.00 0.00 N ATOM 650 CA ARG A 44 8.029 -0.230 1.890 1.00 0.00 C ATOM 651 C ARG A 44 8.184 1.288 1.921 1.00 0.00 C ATOM 652 O ARG A 44 8.336 1.886 2.987 1.00 0.00 O ATOM 653 CB ARG A 44 9.394 -0.888 1.677 1.00 0.00 C ATOM 654 CG ARG A 44 9.320 -2.392 1.473 1.00 0.00 C ATOM 655 CD ARG A 44 10.566 -3.087 1.997 1.00 0.00 C ATOM 656 NE ARG A 44 10.774 -4.388 1.366 1.00 0.00 N ATOM 657 CZ ARG A 44 10.169 -5.502 1.764 1.00 0.00 C ATOM 658 NH1 ARG A 44 9.324 -5.474 2.785 1.00 0.00 N ATOM 659 NH2 ARG A 44 10.409 -6.648 1.139 1.00 0.00 N ATOM 0 H ARG A 44 7.458 -1.365 0.223 1.00 0.00 H new ATOM 0 HA ARG A 44 7.621 -0.556 2.847 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.875 -0.435 0.810 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.028 -0.677 2.538 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.441 -2.786 1.982 1.00 0.00 H new ATOM 0 HG3 ARG A 44 9.199 -2.611 0.412 1.00 0.00 H new ATOM 0 HD2 ARG A 44 11.436 -2.455 1.819 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.482 -3.217 3.076 1.00 0.00 H new ATOM 0 HE ARG A 44 11.418 -4.444 0.577 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.136 -4.595 3.268 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.861 -6.331 3.088 1.00 0.00 H new ATOM 0 HH21 ARG A 44 11.058 -6.674 0.353 1.00 0.00 H new ATOM 0 HH22 ARG A 44 9.944 -7.503 1.445 1.00 0.00 H new ATOM 673 N CYS A 45 8.143 1.905 0.745 1.00 0.00 N ATOM 674 CA CYS A 45 8.279 3.353 0.636 1.00 0.00 C ATOM 675 C CYS A 45 6.997 4.054 1.074 1.00 0.00 C ATOM 676 O CYS A 45 7.038 5.130 1.670 1.00 0.00 O ATOM 677 CB CYS A 45 8.623 3.747 -0.802 1.00 0.00 C ATOM 678 SG CYS A 45 7.355 3.280 -2.024 1.00 0.00 S ATOM 0 H CYS A 45 8.017 1.425 -0.146 1.00 0.00 H new ATOM 0 HA CYS A 45 9.088 3.668 1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 45 8.775 4.826 -0.846 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.569 3.281 -1.079 1.00 0.00 H new ATOM 0 HG CYS A 45 7.373 1.992 -2.197 1.00 0.00 H new ATOM 683 N GLY A 46 5.858 3.436 0.775 1.00 0.00 N ATOM 684 CA GLY A 46 4.580 4.015 1.145 1.00 0.00 C ATOM 685 C GLY A 46 3.687 4.264 -0.055 1.00 0.00 C ATOM 686 O GLY A 46 2.473 4.083 0.020 1.00 0.00 O ATOM 0 H GLY A 46 5.798 2.545 0.283 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.071 3.349 1.841 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.749 4.955 1.670 1.00 0.00 H new ATOM 690 N ASN A 47 4.290 4.680 -1.163 1.00 0.00 N ATOM 691 CA ASN A 47 3.541 4.957 -2.383 1.00 0.00 C ATOM 692 C ASN A 47 2.570 3.822 -2.694 1.00 0.00 C ATOM 693 O ASN A 47 2.902 2.647 -2.540 1.00 0.00 O ATOM 694 CB ASN A 47 4.498 5.160 -3.559 1.00 0.00 C ATOM 695 CG ASN A 47 5.294 6.445 -3.442 1.00 0.00 C ATOM 696 OD1 ASN A 47 4.931 7.346 -2.685 1.00 0.00 O ATOM 697 ND2 ASN A 47 6.385 6.536 -4.193 1.00 0.00 N ATOM 0 H ASN A 47 5.295 4.833 -1.242 1.00 0.00 H new ATOM 0 HA ASN A 47 2.967 5.871 -2.228 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.184 4.315 -3.616 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.929 5.172 -4.489 1.00 0.00 H new ATOM 0 HD21 ASN A 47 6.960 7.378 -4.157 1.00 0.00 H new ATOM 0 HD22 ASN A 47 6.648 5.764 -4.806 1.00 0.00 H new ATOM 704 N ASN A 48 1.368 4.182 -3.133 1.00 0.00 N ATOM 705 CA ASN A 48 0.348 3.194 -3.465 1.00 0.00 C ATOM 706 C ASN A 48 0.417 2.816 -4.942 1.00 0.00 C ATOM 707 O ASN A 48 0.415 3.683 -5.816 1.00 0.00 O ATOM 708 CB ASN A 48 -1.044 3.735 -3.131 1.00 0.00 C ATOM 709 CG ASN A 48 -2.129 3.102 -3.980 1.00 0.00 C ATOM 710 OD1 ASN A 48 -2.601 2.004 -3.686 1.00 0.00 O ATOM 711 ND2 ASN A 48 -2.531 3.795 -5.039 1.00 0.00 N ATOM 0 H ASN A 48 1.077 5.150 -3.267 1.00 0.00 H new ATOM 0 HA ASN A 48 0.536 2.301 -2.870 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.258 3.554 -2.078 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.056 4.815 -3.277 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.259 3.421 -5.647 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.111 4.702 -5.244 1.00 0.00 H new ATOM 718 N PHE A 49 0.479 1.517 -5.212 1.00 0.00 N ATOM 719 CA PHE A 49 0.550 1.023 -6.582 1.00 0.00 C ATOM 720 C PHE A 49 -0.546 -0.005 -6.847 1.00 0.00 C ATOM 721 O PHE A 49 -1.261 -0.418 -5.933 1.00 0.00 O ATOM 722 CB PHE A 49 1.922 0.404 -6.854 1.00 0.00 C ATOM 723 CG PHE A 49 3.054 1.384 -6.745 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.365 2.224 -7.803 1.00 0.00 C ATOM 725 CD2 PHE A 49 3.809 1.466 -5.586 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.406 3.128 -7.706 1.00 0.00 C ATOM 727 CE2 PHE A 49 4.851 2.368 -5.483 1.00 0.00 C ATOM 728 CZ PHE A 49 5.151 3.199 -6.545 1.00 0.00 C ATOM 0 H PHE A 49 0.482 0.787 -4.500 1.00 0.00 H new ATOM 0 HA PHE A 49 0.401 1.868 -7.254 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.089 -0.412 -6.151 1.00 0.00 H new ATOM 0 HB3 PHE A 49 1.924 -0.031 -7.853 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.787 2.171 -8.714 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.580 0.817 -4.753 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.637 3.778 -8.537 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.430 2.423 -4.573 1.00 0.00 H new ATOM 0 HZ PHE A 49 5.966 3.903 -6.468 1.00 0.00 H new ATOM 738 N CYS A 50 -0.674 -0.414 -8.105 1.00 0.00 N ATOM 739 CA CYS A 50 -1.683 -1.392 -8.493 1.00 0.00 C ATOM 740 C CYS A 50 -1.206 -2.811 -8.197 1.00 0.00 C ATOM 741 O CYS A 50 -0.038 -3.031 -7.876 1.00 0.00 O ATOM 742 CB CYS A 50 -2.013 -1.253 -9.980 1.00 0.00 C ATOM 743 SG CYS A 50 -0.561 -1.353 -11.077 1.00 0.00 S ATOM 0 H CYS A 50 -0.091 -0.083 -8.874 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.583 -1.200 -7.909 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.720 -2.034 -10.259 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.513 -0.298 -10.143 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.543 -0.322 -11.868 1.00 0.00 H new ATOM 748 N ALA A 51 -2.118 -3.771 -8.308 1.00 0.00 N ATOM 749 CA ALA A 51 -1.791 -5.169 -8.054 1.00 0.00 C ATOM 750 C ALA A 51 -0.635 -5.631 -8.935 1.00 0.00 C ATOM 751 O ALA A 51 0.077 -6.576 -8.597 1.00 0.00 O ATOM 752 CB ALA A 51 -3.014 -6.046 -8.281 1.00 0.00 C ATOM 0 H ALA A 51 -3.089 -3.606 -8.572 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.479 -5.261 -7.014 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.756 -7.087 -8.088 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.812 -5.739 -7.606 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.351 -5.941 -9.312 1.00 0.00 H new ATOM 758 N SER A 52 -0.455 -4.958 -10.068 1.00 0.00 N ATOM 759 CA SER A 52 0.612 -5.302 -11.000 1.00 0.00 C ATOM 760 C SER A 52 1.920 -4.624 -10.603 1.00 0.00 C ATOM 761 O SER A 52 3.003 -5.174 -10.803 1.00 0.00 O ATOM 762 CB SER A 52 0.225 -4.897 -12.423 1.00 0.00 C ATOM 763 OG SER A 52 1.206 -5.314 -13.357 1.00 0.00 O ATOM 0 H SER A 52 -1.034 -4.172 -10.362 1.00 0.00 H new ATOM 0 HA SER A 52 0.758 -6.382 -10.965 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.738 -5.338 -12.681 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.104 -3.815 -12.476 1.00 0.00 H new ATOM 0 HG SER A 52 0.934 -5.044 -14.259 1.00 0.00 H new ATOM 769 N HIS A 53 1.810 -3.426 -10.038 1.00 0.00 N ATOM 770 CA HIS A 53 2.983 -2.672 -9.612 1.00 0.00 C ATOM 771 C HIS A 53 3.031 -2.555 -8.092 1.00 0.00 C ATOM 772 O HIS A 53 3.684 -1.664 -7.548 1.00 0.00 O ATOM 773 CB HIS A 53 2.977 -1.278 -10.242 1.00 0.00 C ATOM 774 CG HIS A 53 2.821 -1.295 -11.732 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.190 -0.290 -12.434 1.00 0.00 N ATOM 776 CD2 HIS A 53 3.219 -2.203 -12.653 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.206 -0.579 -13.723 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.825 -1.735 -13.883 1.00 0.00 N ATOM 0 H HIS A 53 0.921 -2.957 -9.865 1.00 0.00 H new ATOM 0 HA HIS A 53 3.870 -3.210 -9.946 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.166 -0.695 -9.807 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.907 -0.769 -9.988 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.748 -3.124 -12.457 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.785 0.027 -14.512 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.984 -2.204 -14.775 1.00 0.00 H new ATOM 786 N ARG A 54 2.335 -3.460 -7.411 1.00 0.00 N ATOM 787 CA ARG A 54 2.297 -3.457 -5.954 1.00 0.00 C ATOM 788 C ARG A 54 3.663 -3.813 -5.374 1.00 0.00 C ATOM 789 O ARG A 54 4.012 -3.383 -4.274 1.00 0.00 O ATOM 790 CB ARG A 54 1.244 -4.444 -5.448 1.00 0.00 C ATOM 791 CG ARG A 54 1.694 -5.895 -5.499 1.00 0.00 C ATOM 792 CD ARG A 54 0.527 -6.848 -5.291 1.00 0.00 C ATOM 793 NE ARG A 54 0.968 -8.160 -4.826 1.00 0.00 N ATOM 794 CZ ARG A 54 0.138 -9.156 -4.541 1.00 0.00 C ATOM 795 NH1 ARG A 54 -1.171 -8.991 -4.674 1.00 0.00 N ATOM 796 NH2 ARG A 54 0.616 -10.321 -4.123 1.00 0.00 N ATOM 0 H ARG A 54 1.790 -4.205 -7.845 1.00 0.00 H new ATOM 0 HA ARG A 54 2.032 -2.452 -5.625 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.984 -4.189 -4.421 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.338 -4.332 -6.044 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.164 -6.098 -6.462 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.449 -6.070 -4.733 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.165 -6.420 -4.566 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.021 -6.960 -6.227 1.00 0.00 H new ATOM 0 HE ARG A 54 1.969 -8.320 -4.714 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -1.542 -8.097 -4.996 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.807 -9.758 -4.454 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.622 -10.452 -4.020 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.023 -11.085 -3.904 1.00 0.00 H new ATOM 810 N TYR A 55 4.430 -4.599 -6.120 1.00 0.00 N ATOM 811 CA TYR A 55 5.756 -5.015 -5.678 1.00 0.00 C ATOM 812 C TYR A 55 6.759 -3.874 -5.817 1.00 0.00 C ATOM 813 O TYR A 55 6.650 -3.043 -6.718 1.00 0.00 O ATOM 814 CB TYR A 55 6.229 -6.226 -6.486 1.00 0.00 C ATOM 815 CG TYR A 55 5.147 -7.255 -6.723 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.236 -7.108 -7.761 1.00 0.00 C ATOM 817 CD2 TYR A 55 5.037 -8.376 -5.909 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.246 -8.046 -7.981 1.00 0.00 C ATOM 819 CE2 TYR A 55 4.051 -9.320 -6.122 1.00 0.00 C ATOM 820 CZ TYR A 55 3.158 -9.150 -7.159 1.00 0.00 C ATOM 821 OH TYR A 55 2.174 -10.087 -7.376 1.00 0.00 O ATOM 0 H TYR A 55 4.157 -4.961 -7.034 1.00 0.00 H new ATOM 0 HA TYR A 55 5.691 -5.291 -4.626 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.611 -5.884 -7.448 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.060 -6.699 -5.963 1.00 0.00 H new ATOM 0 HD1 TYR A 55 4.303 -6.245 -8.407 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.735 -8.512 -5.096 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.545 -7.916 -8.792 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.980 -10.186 -5.480 1.00 0.00 H new ATOM 0 HH TYR A 55 2.251 -10.802 -6.711 1.00 0.00 H new ATOM 831 N ALA A 56 7.737 -3.842 -4.918 1.00 0.00 N ATOM 832 CA ALA A 56 8.762 -2.806 -4.940 1.00 0.00 C ATOM 833 C ALA A 56 9.523 -2.815 -6.261 1.00 0.00 C ATOM 834 O ALA A 56 9.575 -1.806 -6.964 1.00 0.00 O ATOM 835 CB ALA A 56 9.723 -2.989 -3.774 1.00 0.00 C ATOM 0 H ALA A 56 7.841 -4.522 -4.165 1.00 0.00 H new ATOM 0 HA ALA A 56 8.268 -1.839 -4.841 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.483 -2.208 -3.803 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.173 -2.925 -2.835 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.202 -3.965 -3.847 1.00 0.00 H new ATOM 841 N GLU A 57 10.112 -3.960 -6.592 1.00 0.00 N ATOM 842 CA GLU A 57 10.872 -4.097 -7.829 1.00 0.00 C ATOM 843 C GLU A 57 10.043 -3.649 -9.029 1.00 0.00 C ATOM 844 O GLU A 57 10.566 -3.055 -9.971 1.00 0.00 O ATOM 845 CB GLU A 57 11.321 -5.548 -8.019 1.00 0.00 C ATOM 846 CG GLU A 57 10.177 -6.546 -8.004 1.00 0.00 C ATOM 847 CD GLU A 57 10.620 -7.948 -8.378 1.00 0.00 C ATOM 848 OE1 GLU A 57 11.324 -8.584 -7.567 1.00 0.00 O ATOM 849 OE2 GLU A 57 10.262 -8.407 -9.483 1.00 0.00 O ATOM 0 H GLU A 57 10.078 -4.805 -6.022 1.00 0.00 H new ATOM 0 HA GLU A 57 11.752 -3.458 -7.758 1.00 0.00 H new ATOM 0 HB2 GLU A 57 11.854 -5.633 -8.966 1.00 0.00 H new ATOM 0 HB3 GLU A 57 12.028 -5.807 -7.231 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.728 -6.564 -7.011 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.403 -6.216 -8.697 1.00 0.00 H new ATOM 856 N ALA A 58 8.747 -3.939 -8.987 1.00 0.00 N ATOM 857 CA ALA A 58 7.845 -3.566 -10.069 1.00 0.00 C ATOM 858 C ALA A 58 7.992 -2.089 -10.421 1.00 0.00 C ATOM 859 O ALA A 58 7.983 -1.716 -11.595 1.00 0.00 O ATOM 860 CB ALA A 58 6.405 -3.879 -9.689 1.00 0.00 C ATOM 0 H ALA A 58 8.298 -4.431 -8.215 1.00 0.00 H new ATOM 0 HA ALA A 58 8.112 -4.151 -10.949 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.743 -3.595 -10.507 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.304 -4.947 -9.494 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.135 -3.320 -8.793 1.00 0.00 H new ATOM 866 N HIS A 59 8.125 -1.252 -9.397 1.00 0.00 N ATOM 867 CA HIS A 59 8.274 0.185 -9.599 1.00 0.00 C ATOM 868 C HIS A 59 9.632 0.667 -9.097 1.00 0.00 C ATOM 869 O HIS A 59 9.759 1.782 -8.595 1.00 0.00 O ATOM 870 CB HIS A 59 7.155 0.941 -8.882 1.00 0.00 C ATOM 871 CG HIS A 59 7.190 0.790 -7.392 1.00 0.00 C ATOM 872 ND1 HIS A 59 6.389 -0.098 -6.706 1.00 0.00 N ATOM 873 CD2 HIS A 59 7.938 1.421 -6.456 1.00 0.00 C ATOM 874 CE1 HIS A 59 6.641 -0.006 -5.412 1.00 0.00 C ATOM 875 NE2 HIS A 59 7.578 0.908 -5.234 1.00 0.00 N ATOM 0 H HIS A 59 8.133 -1.544 -8.420 1.00 0.00 H new ATOM 0 HA HIS A 59 8.210 0.385 -10.669 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.223 1.999 -9.134 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.193 0.587 -9.252 1.00 0.00 H new ATOM 0 HD1 HIS A 59 5.708 -0.728 -7.131 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.679 2.185 -6.637 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.162 -0.580 -4.633 1.00 0.00 H new ATOM 883 N GLY A 60 10.645 -0.184 -9.236 1.00 0.00 N ATOM 884 CA GLY A 60 11.979 0.173 -8.791 1.00 0.00 C ATOM 885 C GLY A 60 11.968 0.942 -7.485 1.00 0.00 C ATOM 886 O GLY A 60 12.482 2.059 -7.410 1.00 0.00 O ATOM 0 H GLY A 60 10.565 -1.113 -9.649 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.573 -0.733 -8.671 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.466 0.774 -9.559 1.00 0.00 H new ATOM 890 N CYS A 61 11.381 0.346 -6.454 1.00 0.00 N ATOM 891 CA CYS A 61 11.303 0.983 -5.144 1.00 0.00 C ATOM 892 C CYS A 61 12.630 1.642 -4.781 1.00 0.00 C ATOM 893 O CYS A 61 13.667 1.338 -5.368 1.00 0.00 O ATOM 894 CB CYS A 61 10.921 -0.045 -4.077 1.00 0.00 C ATOM 895 SG CYS A 61 10.359 0.689 -2.507 1.00 0.00 S ATOM 0 H CYS A 61 10.952 -0.578 -6.499 1.00 0.00 H new ATOM 0 HA CYS A 61 10.534 1.755 -5.187 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.131 -0.685 -4.470 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.781 -0.685 -3.880 1.00 0.00 H new ATOM 0 HG CYS A 61 9.179 0.231 -2.212 1.00 0.00 H new ATOM 900 N ASN A 62 12.587 2.547 -3.808 1.00 0.00 N ATOM 901 CA ASN A 62 13.785 3.250 -3.365 1.00 0.00 C ATOM 902 C ASN A 62 14.164 2.841 -1.945 1.00 0.00 C ATOM 903 O ASN A 62 15.338 2.631 -1.641 1.00 0.00 O ATOM 904 CB ASN A 62 13.567 4.763 -3.430 1.00 0.00 C ATOM 905 CG ASN A 62 12.608 5.256 -2.364 1.00 0.00 C ATOM 906 OD1 ASN A 62 11.390 5.163 -2.519 1.00 0.00 O ATOM 907 ND2 ASN A 62 13.154 5.783 -1.275 1.00 0.00 N ATOM 0 H ASN A 62 11.736 2.810 -3.312 1.00 0.00 H new ATOM 0 HA ASN A 62 14.602 2.977 -4.033 1.00 0.00 H new ATOM 0 HB2 ASN A 62 14.525 5.270 -3.316 1.00 0.00 H new ATOM 0 HB3 ASN A 62 13.181 5.030 -4.414 1.00 0.00 H new ATOM 0 HD21 ASN A 62 12.559 6.131 -0.524 1.00 0.00 H new ATOM 0 HD22 ASN A 62 14.169 5.840 -1.190 1.00 0.00 H new