USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 463 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 63 ASN : amide:sc= -0.725 X(o=-0.57,f=-0.6) USER MOD Set 1.2: A 64 SER OG : rot -90:sc= 0.151 USER MOD Set 2.1: A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 58 TYR OH : rot -56:sc= 0.0436 USER MOD Set 3.1: A 15 THR OG1 : rot -63:sc= 0.853 USER MOD Set 3.2: A 21 THR OG1 : rot 61:sc= 0.595 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 97:sc= 1.31 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0662 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HE2:sc= -0.0843 K(o=-0.084,f=-3.3!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0.0144 USER MOD Single : A 44 ASN : amide:sc= -0.202 X(o=-0.2,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.0621 K(o=-0.062,f=-0.58) USER MOD Single : A 49 GLN : amide:sc= 0.045 K(o=0.045,f=-1.7!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.00271 USER MOD Single : A 54 HIS : no HE2:sc= -0.889 X(o=-0.89,f=-0.66) USER MOD Single : A 59 LYS NZ :NH3+ 145:sc= 0.00161 (180deg=0) USER MOD Single : A 62 HIS : no HD1:sc= 0.549 K(o=0.55,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.003 -20.031 14.129 1.00 0.00 N ATOM 2 CA GLY A 1 -2.122 -19.290 13.193 1.00 0.00 C ATOM 3 C GLY A 1 -2.864 -18.137 12.608 1.00 0.00 C ATOM 4 O GLY A 1 -3.440 -18.227 11.528 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.481 -20.834 14.534 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.310 -19.396 14.893 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.836 -20.383 13.616 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.235 -18.935 13.718 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.779 -19.954 12.400 1.00 0.00 H new ATOM 10 N ASP A 2 -2.883 -17.005 13.321 1.00 0.00 N ATOM 11 CA ASP A 2 -3.575 -15.811 12.880 1.00 0.00 C ATOM 12 C ASP A 2 -2.950 -14.648 13.630 1.00 0.00 C ATOM 13 O ASP A 2 -3.577 -13.931 14.403 1.00 0.00 O ATOM 14 CB ASP A 2 -5.100 -15.920 13.153 1.00 0.00 C ATOM 15 CG ASP A 2 -5.868 -14.770 12.528 1.00 0.00 C ATOM 16 OD1 ASP A 2 -5.996 -14.565 11.332 1.00 0.00 O ATOM 17 OD2 ASP A 2 -6.403 -13.918 13.450 1.00 0.00 O ATOM 0 H ASP A 2 -2.415 -16.901 14.221 1.00 0.00 H new ATOM 0 HA ASP A 2 -3.473 -15.669 11.804 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -5.474 -16.864 12.757 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -5.277 -15.933 14.228 1.00 0.00 H new ATOM 23 N ASP A 3 -1.647 -14.456 13.423 1.00 0.00 N ATOM 24 CA ASP A 3 -0.882 -13.436 14.087 1.00 0.00 C ATOM 25 C ASP A 3 0.313 -13.066 13.246 1.00 0.00 C ATOM 26 O ASP A 3 1.465 -13.147 13.669 1.00 0.00 O ATOM 27 CB ASP A 3 -0.490 -13.860 15.518 1.00 0.00 C ATOM 28 CG ASP A 3 0.009 -15.282 15.588 1.00 0.00 C ATOM 29 OD1 ASP A 3 -0.684 -16.245 15.860 1.00 0.00 O ATOM 30 OD2 ASP A 3 1.338 -15.410 15.288 1.00 0.00 O ATOM 0 H ASP A 3 -1.098 -15.022 12.776 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.502 -12.546 14.198 1.00 0.00 H new ATOM 0 HB2 ASP A 3 0.283 -13.189 15.892 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.353 -13.749 16.175 1.00 0.00 H new ATOM 36 N VAL A 4 0.012 -12.640 12.017 1.00 0.00 N ATOM 37 CA VAL A 4 0.946 -12.097 11.070 1.00 0.00 C ATOM 38 C VAL A 4 0.544 -10.673 10.792 1.00 0.00 C ATOM 39 O VAL A 4 -0.628 -10.349 10.606 1.00 0.00 O ATOM 40 CB VAL A 4 1.043 -12.935 9.799 1.00 0.00 C ATOM 41 CG1 VAL A 4 -0.224 -12.897 8.920 1.00 0.00 C ATOM 42 CG2 VAL A 4 2.286 -12.533 8.984 1.00 0.00 C ATOM 0 H VAL A 4 -0.940 -12.673 11.653 1.00 0.00 H new ATOM 0 HA VAL A 4 1.951 -12.119 11.492 1.00 0.00 H new ATOM 0 HB VAL A 4 1.139 -13.970 10.129 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.073 -13.518 8.037 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.073 -13.276 9.489 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.423 -11.870 8.612 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.341 -13.140 8.080 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.217 -11.480 8.710 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.182 -12.694 9.584 1.00 0.00 H new ATOM 52 N LYS A 5 1.525 -9.764 10.760 1.00 0.00 N ATOM 53 CA LYS A 5 1.327 -8.381 10.428 1.00 0.00 C ATOM 54 C LYS A 5 1.776 -8.182 9.003 1.00 0.00 C ATOM 55 O LYS A 5 2.552 -7.298 8.658 1.00 0.00 O ATOM 56 CB LYS A 5 2.155 -7.483 11.357 1.00 0.00 C ATOM 57 CG LYS A 5 1.807 -7.652 12.839 1.00 0.00 C ATOM 58 CD LYS A 5 2.496 -6.571 13.675 1.00 0.00 C ATOM 59 CE LYS A 5 2.478 -6.838 15.176 1.00 0.00 C ATOM 60 NZ LYS A 5 3.123 -5.713 15.880 1.00 0.00 N ATOM 0 H LYS A 5 2.496 -9.993 10.972 1.00 0.00 H new ATOM 0 HA LYS A 5 0.276 -8.116 10.545 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.213 -7.702 11.213 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.004 -6.442 11.073 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.727 -7.593 12.975 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.117 -8.639 13.182 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.531 -6.477 13.346 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.012 -5.614 13.481 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.452 -6.959 15.523 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.001 -7.768 15.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.112 -5.892 16.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.107 -5.618 15.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.606 -4.834 15.677 1.00 0.00 H new ATOM 74 N SER A 6 1.283 -9.050 8.122 1.00 0.00 N ATOM 75 CA SER A 6 1.427 -8.949 6.681 1.00 0.00 C ATOM 76 C SER A 6 0.877 -7.659 6.100 1.00 0.00 C ATOM 77 O SER A 6 -0.227 -7.228 6.425 1.00 0.00 O ATOM 78 CB SER A 6 0.828 -10.163 5.927 1.00 0.00 C ATOM 79 OG SER A 6 -0.539 -10.389 6.281 1.00 0.00 O ATOM 0 H SER A 6 0.753 -9.873 8.409 1.00 0.00 H new ATOM 0 HA SER A 6 2.506 -8.945 6.524 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.902 -9.995 4.852 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.413 -11.055 6.152 1.00 0.00 H new ATOM 0 HG SER A 6 -0.882 -11.161 5.784 1.00 0.00 H new ATOM 85 N ALA A 7 1.632 -7.006 5.202 1.00 0.00 N ATOM 86 CA ALA A 7 1.111 -5.925 4.394 1.00 0.00 C ATOM 87 C ALA A 7 0.439 -6.481 3.146 1.00 0.00 C ATOM 88 O ALA A 7 0.624 -7.639 2.772 1.00 0.00 O ATOM 89 CB ALA A 7 2.239 -4.944 4.016 1.00 0.00 C ATOM 0 H ALA A 7 2.613 -7.221 5.027 1.00 0.00 H new ATOM 0 HA ALA A 7 0.366 -5.380 4.974 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.831 -4.137 3.408 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.679 -4.529 4.923 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.006 -5.472 3.450 1.00 0.00 H new ATOM 95 N CYS A 8 -0.393 -5.681 2.471 1.00 0.00 N ATOM 96 CA CYS A 8 -0.920 -6.028 1.160 1.00 0.00 C ATOM 97 C CYS A 8 -0.652 -4.909 0.180 1.00 0.00 C ATOM 98 O CYS A 8 -0.323 -3.793 0.581 1.00 0.00 O ATOM 99 CB CYS A 8 -2.433 -6.370 1.211 1.00 0.00 C ATOM 100 SG CYS A 8 -3.520 -4.967 1.634 1.00 0.00 S ATOM 0 H CYS A 8 -0.715 -4.779 2.822 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.404 -6.927 0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.735 -6.766 0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.587 -7.164 1.941 1.00 0.00 H new ATOM 105 N CYS A 9 -0.755 -5.165 -1.134 1.00 0.00 N ATOM 106 CA CYS A 9 -0.684 -4.115 -2.129 1.00 0.00 C ATOM 107 C CYS A 9 -1.108 -4.688 -3.480 1.00 0.00 C ATOM 108 O CYS A 9 -0.663 -5.756 -3.894 1.00 0.00 O ATOM 109 CB CYS A 9 0.776 -3.604 -2.270 1.00 0.00 C ATOM 110 SG CYS A 9 0.982 -2.221 -3.432 1.00 0.00 S ATOM 0 H CYS A 9 -0.888 -6.099 -1.520 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.335 -3.296 -1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.135 -3.294 -1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.407 -4.431 -2.594 1.00 0.00 H new ATOM 115 N ASP A 10 -1.971 -3.999 -4.245 1.00 0.00 N ATOM 116 CA ASP A 10 -2.243 -4.376 -5.618 1.00 0.00 C ATOM 117 C ASP A 10 -1.245 -3.806 -6.622 1.00 0.00 C ATOM 118 O ASP A 10 -0.969 -4.414 -7.654 1.00 0.00 O ATOM 119 CB ASP A 10 -3.669 -3.956 -6.034 1.00 0.00 C ATOM 120 CG ASP A 10 -4.655 -5.098 -5.866 1.00 0.00 C ATOM 121 OD1 ASP A 10 -4.794 -5.826 -4.897 1.00 0.00 O ATOM 122 OD2 ASP A 10 -5.427 -5.287 -6.997 1.00 0.00 O ATOM 0 H ASP A 10 -2.486 -3.179 -3.924 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.145 -5.461 -5.642 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.989 -3.105 -5.432 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.664 -3.627 -7.073 1.00 0.00 H new ATOM 128 N THR A 11 -0.665 -2.624 -6.359 1.00 0.00 N ATOM 129 CA THR A 11 -0.007 -1.829 -7.399 1.00 0.00 C ATOM 130 C THR A 11 0.967 -0.864 -6.765 1.00 0.00 C ATOM 131 O THR A 11 0.679 -0.133 -5.813 1.00 0.00 O ATOM 132 CB THR A 11 -0.958 -0.925 -8.198 1.00 0.00 C ATOM 133 OG1 THR A 11 -2.086 -1.640 -8.688 1.00 0.00 O ATOM 134 CG2 THR A 11 -0.267 -0.331 -9.432 1.00 0.00 C ATOM 0 H THR A 11 -0.640 -2.200 -5.432 1.00 0.00 H new ATOM 0 HA THR A 11 0.450 -2.568 -8.057 1.00 0.00 H new ATOM 0 HB THR A 11 -1.265 -0.145 -7.501 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.843 -1.514 -8.079 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.970 0.303 -9.973 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.591 0.264 -9.118 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.070 -1.137 -10.084 1.00 0.00 H new ATOM 142 N CYS A 12 2.192 -0.811 -7.306 1.00 0.00 N ATOM 143 CA CYS A 12 3.289 -0.206 -6.618 1.00 0.00 C ATOM 144 C CYS A 12 4.370 0.229 -7.555 1.00 0.00 C ATOM 145 O CYS A 12 4.381 -0.070 -8.747 1.00 0.00 O ATOM 146 CB CYS A 12 3.873 -1.212 -5.584 1.00 0.00 C ATOM 147 SG CYS A 12 4.768 -2.636 -6.272 1.00 0.00 S ATOM 0 H CYS A 12 2.426 -1.188 -8.224 1.00 0.00 H new ATOM 0 HA CYS A 12 2.912 0.683 -6.112 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.548 -0.670 -4.921 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.054 -1.586 -4.969 1.00 0.00 H new ATOM 152 N LEU A 13 5.325 0.967 -6.992 1.00 0.00 N ATOM 153 CA LEU A 13 6.319 1.655 -7.755 1.00 0.00 C ATOM 154 C LEU A 13 7.500 1.820 -6.834 1.00 0.00 C ATOM 155 O LEU A 13 7.403 2.195 -5.656 1.00 0.00 O ATOM 156 CB LEU A 13 5.779 3.000 -8.275 1.00 0.00 C ATOM 157 CG LEU A 13 6.713 3.768 -9.235 1.00 0.00 C ATOM 158 CD1 LEU A 13 5.879 4.546 -10.259 1.00 0.00 C ATOM 159 CD2 LEU A 13 7.664 4.738 -8.520 1.00 0.00 C ATOM 0 H LEU A 13 5.416 1.094 -5.984 1.00 0.00 H new ATOM 0 HA LEU A 13 6.609 1.100 -8.647 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.833 2.818 -8.785 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.562 3.639 -7.419 1.00 0.00 H new ATOM 0 HG LEU A 13 7.332 3.017 -9.726 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.543 5.086 -10.934 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.266 3.851 -10.832 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.234 5.255 -9.740 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.290 5.242 -9.256 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.083 5.478 -7.970 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.295 4.183 -7.826 1.00 0.00 H new ATOM 171 N CYS A 14 8.643 1.342 -7.345 1.00 0.00 N ATOM 172 CA CYS A 14 9.917 1.379 -6.683 1.00 0.00 C ATOM 173 C CYS A 14 10.767 2.575 -7.033 1.00 0.00 C ATOM 174 O CYS A 14 10.697 3.159 -8.116 1.00 0.00 O ATOM 175 CB CYS A 14 10.698 0.055 -6.837 1.00 0.00 C ATOM 176 SG CYS A 14 9.855 -1.420 -6.145 1.00 0.00 S ATOM 0 H CYS A 14 8.688 0.906 -8.266 1.00 0.00 H new ATOM 0 HA CYS A 14 9.675 1.499 -5.627 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.889 -0.117 -7.896 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.668 0.163 -6.351 1.00 0.00 H new ATOM 181 N THR A 15 11.646 2.954 -6.096 1.00 0.00 N ATOM 182 CA THR A 15 12.690 3.927 -6.354 1.00 0.00 C ATOM 183 C THR A 15 13.822 3.327 -7.151 1.00 0.00 C ATOM 184 O THR A 15 14.169 2.154 -7.022 1.00 0.00 O ATOM 185 CB THR A 15 13.317 4.507 -5.086 1.00 0.00 C ATOM 186 OG1 THR A 15 13.826 3.499 -4.213 1.00 0.00 O ATOM 187 CG2 THR A 15 12.234 5.269 -4.318 1.00 0.00 C ATOM 0 H THR A 15 11.645 2.590 -5.143 1.00 0.00 H new ATOM 0 HA THR A 15 12.183 4.720 -6.905 1.00 0.00 H new ATOM 0 HB THR A 15 14.144 5.146 -5.395 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.090 2.930 -3.906 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.662 5.691 -3.409 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.843 6.073 -4.942 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.425 4.587 -4.056 1.00 0.00 H new ATOM 195 N ARG A 16 14.476 4.143 -7.987 1.00 0.00 N ATOM 196 CA ARG A 16 15.836 3.880 -8.386 1.00 0.00 C ATOM 197 C ARG A 16 16.743 4.391 -7.285 1.00 0.00 C ATOM 198 O ARG A 16 16.711 5.569 -6.933 1.00 0.00 O ATOM 199 CB ARG A 16 16.199 4.527 -9.731 1.00 0.00 C ATOM 200 CG ARG A 16 15.420 3.881 -10.877 1.00 0.00 C ATOM 201 CD ARG A 16 15.734 4.482 -12.249 1.00 0.00 C ATOM 202 NE ARG A 16 14.849 3.811 -13.250 1.00 0.00 N ATOM 203 CZ ARG A 16 13.519 4.110 -13.367 1.00 0.00 C ATOM 204 NH1 ARG A 16 12.975 5.176 -12.715 1.00 0.00 N ATOM 205 NH2 ARG A 16 12.726 3.321 -14.143 1.00 0.00 N ATOM 0 H ARG A 16 14.072 4.987 -8.392 1.00 0.00 H new ATOM 0 HA ARG A 16 15.960 2.807 -8.532 1.00 0.00 H new ATOM 0 HB2 ARG A 16 15.982 5.595 -9.695 1.00 0.00 H new ATOM 0 HB3 ARG A 16 17.269 4.425 -9.911 1.00 0.00 H new ATOM 0 HG2 ARG A 16 15.641 2.814 -10.898 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.352 3.982 -10.681 1.00 0.00 H new ATOM 0 HD2 ARG A 16 15.560 5.558 -12.245 1.00 0.00 H new ATOM 0 HD3 ARG A 16 16.783 4.330 -12.503 1.00 0.00 H new ATOM 0 HE ARG A 16 15.251 3.106 -13.867 1.00 0.00 H new ATOM 0 HH11 ARG A 16 13.562 5.768 -12.127 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.981 5.382 -12.815 1.00 0.00 H new ATOM 0 HH21 ARG A 16 13.125 2.518 -14.629 1.00 0.00 H new ATOM 0 HH22 ARG A 16 11.733 3.533 -14.239 1.00 0.00 H new ATOM 219 N SER A 17 17.553 3.515 -6.688 1.00 0.00 N ATOM 220 CA SER A 17 18.288 3.849 -5.486 1.00 0.00 C ATOM 221 C SER A 17 19.155 2.672 -5.135 1.00 0.00 C ATOM 222 O SER A 17 19.130 1.640 -5.801 1.00 0.00 O ATOM 223 CB SER A 17 17.381 4.166 -4.261 1.00 0.00 C ATOM 224 OG SER A 17 18.066 4.896 -3.241 1.00 0.00 O ATOM 0 H SER A 17 17.711 2.566 -7.026 1.00 0.00 H new ATOM 0 HA SER A 17 18.860 4.752 -5.698 1.00 0.00 H new ATOM 0 HB2 SER A 17 16.516 4.740 -4.594 1.00 0.00 H new ATOM 0 HB3 SER A 17 17.003 3.233 -3.843 1.00 0.00 H new ATOM 0 HG SER A 17 17.453 5.071 -2.496 1.00 0.00 H new ATOM 230 N GLN A 18 19.953 2.801 -4.078 1.00 0.00 N ATOM 231 CA GLN A 18 20.957 1.844 -3.701 1.00 0.00 C ATOM 232 C GLN A 18 21.239 1.989 -2.200 1.00 0.00 C ATOM 233 O GLN A 18 22.014 2.858 -1.788 1.00 0.00 O ATOM 234 CB GLN A 18 22.233 2.121 -4.522 1.00 0.00 C ATOM 235 CG GLN A 18 23.322 1.041 -4.382 1.00 0.00 C ATOM 236 CD GLN A 18 24.587 1.452 -5.130 1.00 0.00 C ATOM 237 OE1 GLN A 18 24.567 1.743 -6.328 1.00 0.00 O ATOM 238 NE2 GLN A 18 25.727 1.499 -4.414 1.00 0.00 N ATOM 0 H GLN A 18 19.907 3.603 -3.450 1.00 0.00 H new ATOM 0 HA GLN A 18 20.619 0.827 -3.900 1.00 0.00 H new ATOM 0 HB2 GLN A 18 21.962 2.213 -5.574 1.00 0.00 H new ATOM 0 HB3 GLN A 18 22.648 3.081 -4.215 1.00 0.00 H new ATOM 0 HG2 GLN A 18 23.552 0.883 -3.328 1.00 0.00 H new ATOM 0 HG3 GLN A 18 22.954 0.093 -4.774 1.00 0.00 H new ATOM 0 HE21 GLN A 18 25.718 1.254 -3.424 1.00 0.00 H new ATOM 0 HE22 GLN A 18 26.599 1.780 -4.862 1.00 0.00 H new ATOM 247 N PRO A 19 20.643 1.192 -1.317 1.00 0.00 N ATOM 248 CA PRO A 19 19.663 0.139 -1.583 1.00 0.00 C ATOM 249 C PRO A 19 18.288 0.676 -1.994 1.00 0.00 C ATOM 250 O PRO A 19 18.034 1.869 -1.817 1.00 0.00 O ATOM 251 CB PRO A 19 19.609 -0.596 -0.231 1.00 0.00 C ATOM 252 CG PRO A 19 19.856 0.495 0.804 1.00 0.00 C ATOM 253 CD PRO A 19 20.884 1.379 0.111 1.00 0.00 C ATOM 0 HA PRO A 19 19.943 -0.493 -2.426 1.00 0.00 H new ATOM 0 HB2 PRO A 19 18.643 -1.077 -0.079 1.00 0.00 H new ATOM 0 HB3 PRO A 19 20.367 -1.377 -0.173 1.00 0.00 H new ATOM 0 HG2 PRO A 19 18.944 1.043 1.042 1.00 0.00 H new ATOM 0 HG3 PRO A 19 20.237 0.087 1.741 1.00 0.00 H new ATOM 0 HD2 PRO A 19 20.764 2.424 0.398 1.00 0.00 H new ATOM 0 HD3 PRO A 19 21.900 1.089 0.381 1.00 0.00 H new ATOM 261 N PRO A 20 17.409 -0.128 -2.587 1.00 0.00 N ATOM 262 CA PRO A 20 16.128 0.336 -3.111 1.00 0.00 C ATOM 263 C PRO A 20 15.097 0.657 -2.040 1.00 0.00 C ATOM 264 O PRO A 20 15.329 0.512 -0.842 1.00 0.00 O ATOM 265 CB PRO A 20 15.670 -0.861 -3.966 1.00 0.00 C ATOM 266 CG PRO A 20 16.230 -2.076 -3.232 1.00 0.00 C ATOM 267 CD PRO A 20 17.596 -1.572 -2.778 1.00 0.00 C ATOM 0 HA PRO A 20 16.232 1.277 -3.652 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.583 -0.906 -4.040 1.00 0.00 H new ATOM 0 HB3 PRO A 20 16.057 -0.796 -4.983 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.603 -2.369 -2.390 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.312 -2.945 -3.885 1.00 0.00 H new ATOM 0 HD2 PRO A 20 17.911 -2.057 -1.854 1.00 0.00 H new ATOM 0 HD3 PRO A 20 18.363 -1.778 -3.524 1.00 0.00 H new ATOM 275 N THR A 21 13.906 1.092 -2.473 1.00 0.00 N ATOM 276 CA THR A 21 12.804 1.426 -1.588 1.00 0.00 C ATOM 277 C THR A 21 11.568 1.362 -2.444 1.00 0.00 C ATOM 278 O THR A 21 11.612 1.594 -3.647 1.00 0.00 O ATOM 279 CB THR A 21 12.849 2.847 -0.999 1.00 0.00 C ATOM 280 OG1 THR A 21 14.063 3.522 -1.296 1.00 0.00 O ATOM 281 CG2 THR A 21 12.737 2.779 0.527 1.00 0.00 C ATOM 0 H THR A 21 13.688 1.220 -3.461 1.00 0.00 H new ATOM 0 HA THR A 21 12.839 0.736 -0.745 1.00 0.00 H new ATOM 0 HB THR A 21 12.017 3.392 -1.446 1.00 0.00 H new ATOM 0 HG1 THR A 21 14.160 3.609 -2.267 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.769 3.787 0.939 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.795 2.305 0.802 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.567 2.197 0.927 1.00 0.00 H new ATOM 289 N CYS A 22 10.399 1.016 -1.884 1.00 0.00 N ATOM 290 CA CYS A 22 9.241 0.847 -2.736 1.00 0.00 C ATOM 291 C CYS A 22 8.001 1.271 -2.005 1.00 0.00 C ATOM 292 O CYS A 22 8.019 1.576 -0.810 1.00 0.00 O ATOM 293 CB CYS A 22 9.153 -0.614 -3.253 1.00 0.00 C ATOM 294 SG CYS A 22 8.373 -0.795 -4.881 1.00 0.00 S ATOM 0 H CYS A 22 10.244 0.856 -0.888 1.00 0.00 H new ATOM 0 HA CYS A 22 9.339 1.487 -3.613 1.00 0.00 H new ATOM 0 HB2 CYS A 22 10.159 -1.030 -3.299 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.595 -1.208 -2.529 1.00 0.00 H new ATOM 299 N ARG A 23 6.848 1.283 -2.686 1.00 0.00 N ATOM 300 CA ARG A 23 5.768 2.123 -2.217 1.00 0.00 C ATOM 301 C ARG A 23 4.544 1.858 -3.055 1.00 0.00 C ATOM 302 O ARG A 23 4.570 1.732 -4.275 1.00 0.00 O ATOM 303 CB ARG A 23 6.175 3.614 -2.348 1.00 0.00 C ATOM 304 CG ARG A 23 5.295 4.683 -1.683 1.00 0.00 C ATOM 305 CD ARG A 23 4.134 5.196 -2.540 1.00 0.00 C ATOM 306 NE ARG A 23 3.766 6.501 -1.935 1.00 0.00 N ATOM 307 CZ ARG A 23 2.514 7.028 -1.814 1.00 0.00 C ATOM 308 NH1 ARG A 23 1.405 6.456 -2.348 1.00 0.00 N ATOM 309 NH2 ARG A 23 2.452 8.195 -1.113 1.00 0.00 N ATOM 0 H ARG A 23 6.654 0.741 -3.528 1.00 0.00 H new ATOM 0 HA ARG A 23 5.555 1.901 -1.171 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.182 3.718 -1.944 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.232 3.848 -3.411 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.890 4.273 -0.758 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.924 5.529 -1.408 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.432 5.313 -3.582 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.294 4.502 -2.525 1.00 0.00 H new ATOM 0 HE ARG A 23 4.533 7.065 -1.570 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.483 5.585 -2.873 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.494 6.897 -2.224 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.303 8.604 -0.728 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.554 8.659 -0.974 1.00 0.00 H new ATOM 323 N CYS A 24 3.430 1.627 -2.333 1.00 0.00 N ATOM 324 CA CYS A 24 2.175 1.143 -2.875 1.00 0.00 C ATOM 325 C CYS A 24 1.358 2.333 -3.311 1.00 0.00 C ATOM 326 O CYS A 24 0.848 3.079 -2.484 1.00 0.00 O ATOM 327 CB CYS A 24 1.373 0.300 -1.840 1.00 0.00 C ATOM 328 SG CYS A 24 0.015 -0.661 -2.576 1.00 0.00 S ATOM 0 H CYS A 24 3.393 1.782 -1.325 1.00 0.00 H new ATOM 0 HA CYS A 24 2.391 0.488 -3.719 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.056 -0.382 -1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.965 0.966 -1.080 1.00 0.00 H new ATOM 333 N VAL A 25 1.314 2.579 -4.631 1.00 0.00 N ATOM 334 CA VAL A 25 0.509 3.591 -5.279 1.00 0.00 C ATOM 335 C VAL A 25 -0.977 3.377 -5.086 1.00 0.00 C ATOM 336 O VAL A 25 -1.789 4.299 -5.122 1.00 0.00 O ATOM 337 CB VAL A 25 0.917 3.826 -6.725 1.00 0.00 C ATOM 338 CG1 VAL A 25 2.442 4.051 -6.758 1.00 0.00 C ATOM 339 CG2 VAL A 25 0.540 2.652 -7.636 1.00 0.00 C ATOM 0 H VAL A 25 1.872 2.043 -5.295 1.00 0.00 H new ATOM 0 HA VAL A 25 0.723 4.529 -4.766 1.00 0.00 H new ATOM 0 HB VAL A 25 0.382 4.698 -7.102 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.762 4.222 -7.786 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.695 4.919 -6.149 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.948 3.171 -6.362 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.853 2.869 -8.657 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.038 1.747 -7.288 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.540 2.504 -7.611 1.00 0.00 H new ATOM 349 N ASP A 26 -1.358 2.099 -4.890 1.00 0.00 N ATOM 350 CA ASP A 26 -2.728 1.680 -4.709 1.00 0.00 C ATOM 351 C ASP A 26 -3.311 2.157 -3.382 1.00 0.00 C ATOM 352 O ASP A 26 -2.626 2.500 -2.420 1.00 0.00 O ATOM 353 CB ASP A 26 -2.893 0.142 -4.856 1.00 0.00 C ATOM 354 CG ASP A 26 -4.012 -0.240 -5.812 1.00 0.00 C ATOM 355 OD1 ASP A 26 -3.869 -0.933 -6.804 1.00 0.00 O ATOM 356 OD2 ASP A 26 -5.229 0.284 -5.484 1.00 0.00 O ATOM 0 H ASP A 26 -0.693 1.326 -4.855 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.295 2.157 -5.509 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.956 -0.287 -5.210 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.093 -0.293 -3.877 1.00 0.00 H new ATOM 362 N VAL A 27 -4.638 2.222 -3.352 1.00 0.00 N ATOM 363 CA VAL A 27 -5.398 2.888 -2.341 1.00 0.00 C ATOM 364 C VAL A 27 -6.275 1.877 -1.639 1.00 0.00 C ATOM 365 O VAL A 27 -6.858 0.980 -2.249 1.00 0.00 O ATOM 366 CB VAL A 27 -6.174 3.994 -3.046 1.00 0.00 C ATOM 367 CG1 VAL A 27 -7.604 3.601 -3.435 1.00 0.00 C ATOM 368 CG2 VAL A 27 -6.156 5.281 -2.222 1.00 0.00 C ATOM 0 H VAL A 27 -5.222 1.789 -4.068 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.783 3.339 -1.563 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.655 4.170 -3.988 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.090 4.441 -3.932 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.575 2.747 -4.111 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.165 3.336 -2.539 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.716 6.056 -2.745 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.613 5.097 -1.250 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.126 5.609 -2.083 1.00 0.00 H new ATOM 378 N ARG A 28 -6.377 1.971 -0.309 1.00 0.00 N ATOM 379 CA ARG A 28 -7.193 1.048 0.450 1.00 0.00 C ATOM 380 C ARG A 28 -8.144 1.809 1.326 1.00 0.00 C ATOM 381 O ARG A 28 -7.911 2.962 1.673 1.00 0.00 O ATOM 382 CB ARG A 28 -6.315 0.204 1.384 1.00 0.00 C ATOM 383 CG ARG A 28 -5.379 -0.745 0.629 1.00 0.00 C ATOM 384 CD ARG A 28 -4.180 -1.195 1.454 1.00 0.00 C ATOM 385 NE ARG A 28 -3.302 -0.002 1.663 1.00 0.00 N ATOM 386 CZ ARG A 28 -2.087 -0.084 2.280 1.00 0.00 C ATOM 387 NH1 ARG A 28 -1.605 -1.281 2.712 1.00 0.00 N ATOM 388 NH2 ARG A 28 -1.350 1.048 2.465 1.00 0.00 N ATOM 0 H ARG A 28 -5.902 2.678 0.253 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.726 0.416 -0.260 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.721 0.867 2.013 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.955 -0.377 2.048 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.942 -1.623 0.312 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.024 -0.250 -0.275 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.505 -1.604 2.411 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.635 -1.986 0.938 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.623 0.908 1.332 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.153 -2.130 2.576 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.696 -1.329 3.172 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.707 1.948 2.143 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.441 0.995 2.925 1.00 0.00 H new ATOM 402 N GLU A 29 -9.263 1.183 1.719 1.00 0.00 N ATOM 403 CA GLU A 29 -9.913 1.455 2.979 1.00 0.00 C ATOM 404 C GLU A 29 -8.984 1.356 4.197 1.00 0.00 C ATOM 405 O GLU A 29 -8.616 2.325 4.860 1.00 0.00 O ATOM 406 CB GLU A 29 -11.178 0.578 3.110 1.00 0.00 C ATOM 407 CG GLU A 29 -12.261 0.969 2.081 1.00 0.00 C ATOM 408 CD GLU A 29 -13.593 0.304 2.387 1.00 0.00 C ATOM 409 OE1 GLU A 29 -14.504 0.801 3.022 1.00 0.00 O ATOM 410 OE2 GLU A 29 -13.710 -0.945 1.827 1.00 0.00 O ATOM 0 H GLU A 29 -9.733 0.473 1.158 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.215 2.502 2.972 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.909 -0.469 2.973 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.583 0.674 4.117 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.387 2.052 2.079 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.933 0.684 1.081 1.00 0.00 H new ATOM 418 N SER A 30 -8.628 0.104 4.516 1.00 0.00 N ATOM 419 CA SER A 30 -7.806 -0.334 5.633 1.00 0.00 C ATOM 420 C SER A 30 -6.330 -0.089 5.513 1.00 0.00 C ATOM 421 O SER A 30 -5.675 -0.472 4.548 1.00 0.00 O ATOM 422 CB SER A 30 -8.001 -1.823 6.023 1.00 0.00 C ATOM 423 OG SER A 30 -9.394 -2.109 6.148 1.00 0.00 O ATOM 0 H SER A 30 -8.937 -0.686 3.949 1.00 0.00 H new ATOM 0 HA SER A 30 -8.191 0.317 6.418 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.554 -2.469 5.267 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.491 -2.032 6.963 1.00 0.00 H new ATOM 0 HG SER A 30 -9.514 -3.050 6.393 1.00 0.00 H new ATOM 429 N CYS A 31 -5.762 0.551 6.545 1.00 0.00 N ATOM 430 CA CYS A 31 -4.338 0.761 6.664 1.00 0.00 C ATOM 431 C CYS A 31 -3.788 -0.050 7.829 1.00 0.00 C ATOM 432 O CYS A 31 -4.517 -0.631 8.630 1.00 0.00 O ATOM 433 CB CYS A 31 -4.031 2.268 6.791 1.00 0.00 C ATOM 434 SG CYS A 31 -2.328 2.688 6.320 1.00 0.00 S ATOM 0 H CYS A 31 -6.297 0.937 7.323 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.836 0.409 5.762 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.724 2.828 6.164 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.206 2.583 7.820 1.00 0.00 H new ATOM 439 N HIS A 32 -2.453 -0.172 7.906 1.00 0.00 N ATOM 440 CA HIS A 32 -1.782 -1.171 8.711 1.00 0.00 C ATOM 441 C HIS A 32 -0.891 -0.559 9.747 1.00 0.00 C ATOM 442 O HIS A 32 -0.421 0.565 9.593 1.00 0.00 O ATOM 443 CB HIS A 32 -0.872 -2.028 7.804 1.00 0.00 C ATOM 444 CG HIS A 32 -0.457 -3.370 8.315 1.00 0.00 C ATOM 445 ND1 HIS A 32 -1.409 -4.270 8.686 1.00 0.00 N ATOM 446 CD2 HIS A 32 0.745 -3.989 8.416 1.00 0.00 C ATOM 447 CE1 HIS A 32 -0.813 -5.396 9.017 1.00 0.00 C ATOM 448 NE2 HIS A 32 0.496 -5.250 8.873 1.00 0.00 N ATOM 0 H HIS A 32 -1.811 0.437 7.398 1.00 0.00 H new ATOM 0 HA HIS A 32 -2.560 -1.758 9.198 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.385 -2.174 6.854 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.031 -1.454 7.594 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -2.415 -4.100 8.704 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.711 -3.566 8.181 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.311 -6.294 9.352 1.00 0.00 H new ATOM 457 N SER A 33 -0.554 -1.352 10.778 1.00 0.00 N ATOM 458 CA SER A 33 0.335 -1.009 11.891 1.00 0.00 C ATOM 459 C SER A 33 1.716 -0.548 11.472 1.00 0.00 C ATOM 460 O SER A 33 2.391 0.214 12.158 1.00 0.00 O ATOM 461 CB SER A 33 0.515 -2.212 12.851 1.00 0.00 C ATOM 462 OG SER A 33 -0.765 -2.705 13.252 1.00 0.00 O ATOM 0 H SER A 33 -0.917 -2.302 10.858 1.00 0.00 H new ATOM 0 HA SER A 33 -0.163 -0.174 12.384 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.081 -3.002 12.357 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.089 -1.908 13.726 1.00 0.00 H new ATOM 0 HG SER A 33 -0.647 -3.467 13.857 1.00 0.00 H new ATOM 468 N ALA A 34 2.135 -0.968 10.269 1.00 0.00 N ATOM 469 CA ALA A 34 3.354 -0.591 9.603 1.00 0.00 C ATOM 470 C ALA A 34 3.418 0.872 9.195 1.00 0.00 C ATOM 471 O ALA A 34 4.486 1.466 9.077 1.00 0.00 O ATOM 472 CB ALA A 34 3.515 -1.461 8.347 1.00 0.00 C ATOM 0 H ALA A 34 1.583 -1.622 9.714 1.00 0.00 H new ATOM 0 HA ALA A 34 4.160 -0.745 10.320 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.435 -1.187 7.830 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.559 -2.511 8.635 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.665 -1.302 7.683 1.00 0.00 H new ATOM 478 N CYS A 35 2.259 1.505 8.957 1.00 0.00 N ATOM 479 CA CYS A 35 2.192 2.895 8.565 1.00 0.00 C ATOM 480 C CYS A 35 1.718 3.765 9.721 1.00 0.00 C ATOM 481 O CYS A 35 0.606 3.631 10.229 1.00 0.00 O ATOM 482 CB CYS A 35 1.245 3.095 7.362 1.00 0.00 C ATOM 483 SG CYS A 35 1.351 4.783 6.674 1.00 0.00 S ATOM 0 H CYS A 35 1.347 1.054 9.035 1.00 0.00 H new ATOM 0 HA CYS A 35 3.200 3.194 8.277 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.490 2.372 6.584 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.219 2.895 7.672 1.00 0.00 H new ATOM 488 N ASP A 36 2.565 4.724 10.125 1.00 0.00 N ATOM 489 CA ASP A 36 2.267 5.731 11.119 1.00 0.00 C ATOM 490 C ASP A 36 1.371 6.831 10.549 1.00 0.00 C ATOM 491 O ASP A 36 0.328 7.193 11.087 1.00 0.00 O ATOM 492 CB ASP A 36 3.604 6.288 11.710 1.00 0.00 C ATOM 493 CG ASP A 36 4.483 7.095 10.758 1.00 0.00 C ATOM 494 OD1 ASP A 36 4.658 8.297 10.815 1.00 0.00 O ATOM 495 OD2 ASP A 36 5.067 6.358 9.745 1.00 0.00 O ATOM 0 H ASP A 36 3.508 4.811 9.746 1.00 0.00 H new ATOM 0 HA ASP A 36 1.701 5.279 11.933 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.363 6.916 12.568 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.188 5.448 12.085 1.00 0.00 H new ATOM 501 N LYS A 37 1.774 7.385 9.400 1.00 0.00 N ATOM 502 CA LYS A 37 1.178 8.547 8.786 1.00 0.00 C ATOM 503 C LYS A 37 0.275 8.130 7.640 1.00 0.00 C ATOM 504 O LYS A 37 0.504 8.410 6.466 1.00 0.00 O ATOM 505 CB LYS A 37 2.324 9.464 8.313 1.00 0.00 C ATOM 506 CG LYS A 37 1.943 10.933 8.090 1.00 0.00 C ATOM 507 CD LYS A 37 3.206 11.766 7.808 1.00 0.00 C ATOM 508 CE LYS A 37 2.986 13.282 7.757 1.00 0.00 C ATOM 509 NZ LYS A 37 4.264 13.962 7.448 1.00 0.00 N ATOM 0 H LYS A 37 2.556 7.011 8.862 1.00 0.00 H new ATOM 0 HA LYS A 37 0.552 9.088 9.496 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.127 9.422 9.049 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.725 9.065 7.381 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.249 11.015 7.253 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.429 11.322 8.969 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.946 11.547 8.578 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.630 11.444 6.857 1.00 0.00 H new ATOM 0 HE2 LYS A 37 2.241 13.526 7.000 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.597 13.635 8.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.111 14.990 7.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.963 13.740 8.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.618 13.634 6.527 1.00 0.00 H new ATOM 523 N CYS A 38 -0.776 7.360 7.948 1.00 0.00 N ATOM 524 CA CYS A 38 -1.753 6.961 6.965 1.00 0.00 C ATOM 525 C CYS A 38 -2.855 7.980 6.799 1.00 0.00 C ATOM 526 O CYS A 38 -3.687 8.184 7.682 1.00 0.00 O ATOM 527 CB CYS A 38 -2.276 5.554 7.288 1.00 0.00 C ATOM 528 SG CYS A 38 -2.516 4.609 5.751 1.00 0.00 S ATOM 0 H CYS A 38 -0.960 7.005 8.886 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.264 6.917 5.992 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.570 5.035 7.937 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.218 5.624 7.832 1.00 0.00 H new ATOM 533 N VAL A 39 -2.850 8.672 5.653 1.00 0.00 N ATOM 534 CA VAL A 39 -3.666 9.816 5.371 1.00 0.00 C ATOM 535 C VAL A 39 -4.937 9.387 4.622 1.00 0.00 C ATOM 536 O VAL A 39 -4.936 9.014 3.447 1.00 0.00 O ATOM 537 CB VAL A 39 -2.742 10.830 4.705 1.00 0.00 C ATOM 538 CG1 VAL A 39 -2.348 10.516 3.259 1.00 0.00 C ATOM 539 CG2 VAL A 39 -3.313 12.237 4.794 1.00 0.00 C ATOM 0 H VAL A 39 -2.242 8.422 4.873 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.085 10.312 6.246 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.818 10.760 5.278 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.691 11.300 2.883 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.828 9.558 3.223 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.244 10.466 2.640 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.632 12.937 4.311 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.281 12.269 4.294 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.436 12.514 5.841 1.00 0.00 H new ATOM 549 N CYS A 40 -6.069 9.297 5.353 1.00 0.00 N ATOM 550 CA CYS A 40 -7.351 8.869 4.835 1.00 0.00 C ATOM 551 C CYS A 40 -8.229 9.999 4.330 1.00 0.00 C ATOM 552 O CYS A 40 -8.644 10.888 5.077 1.00 0.00 O ATOM 553 CB CYS A 40 -8.138 8.010 5.842 1.00 0.00 C ATOM 554 SG CYS A 40 -7.324 6.481 6.447 1.00 0.00 S ATOM 0 H CYS A 40 -6.099 9.530 6.345 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.092 8.256 3.972 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -8.375 8.632 6.705 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -9.085 7.730 5.381 1.00 0.00 H new ATOM 559 N ALA A 41 -8.548 10.008 3.028 1.00 0.00 N ATOM 560 CA ALA A 41 -9.705 10.684 2.477 1.00 0.00 C ATOM 561 C ALA A 41 -11.036 10.073 2.902 1.00 0.00 C ATOM 562 O ALA A 41 -11.188 8.858 3.043 1.00 0.00 O ATOM 563 CB ALA A 41 -9.619 10.836 0.956 1.00 0.00 C ATOM 0 H ALA A 41 -7.988 9.531 2.322 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.681 11.683 2.912 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.509 11.348 0.591 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.734 11.417 0.698 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.553 9.850 0.495 1.00 0.00 H new ATOM 569 N TYR A 42 -12.068 10.912 3.058 1.00 0.00 N ATOM 570 CA TYR A 42 -13.356 10.545 3.618 1.00 0.00 C ATOM 571 C TYR A 42 -14.333 9.915 2.639 1.00 0.00 C ATOM 572 O TYR A 42 -15.499 9.692 2.949 1.00 0.00 O ATOM 573 CB TYR A 42 -13.995 11.798 4.273 1.00 0.00 C ATOM 574 CG TYR A 42 -14.312 12.912 3.294 1.00 0.00 C ATOM 575 CD1 TYR A 42 -15.488 12.866 2.522 1.00 0.00 C ATOM 576 CD2 TYR A 42 -13.454 14.013 3.134 1.00 0.00 C ATOM 577 CE1 TYR A 42 -15.808 13.894 1.630 1.00 0.00 C ATOM 578 CE2 TYR A 42 -13.790 15.059 2.262 1.00 0.00 C ATOM 579 CZ TYR A 42 -14.981 15.010 1.523 1.00 0.00 C ATOM 580 OH TYR A 42 -15.384 16.077 0.690 1.00 0.00 O ATOM 0 H TYR A 42 -12.018 11.894 2.786 1.00 0.00 H new ATOM 0 HA TYR A 42 -13.154 9.765 4.352 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -14.913 11.502 4.780 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -13.318 12.181 5.037 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -16.155 12.022 2.620 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.527 14.054 3.687 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -16.698 13.823 1.023 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -13.128 15.906 2.159 1.00 0.00 H new ATOM 0 HH TYR A 42 -14.708 16.786 0.716 1.00 0.00 H new ATOM 590 N SER A 43 -13.851 9.665 1.421 1.00 0.00 N ATOM 591 CA SER A 43 -14.569 9.398 0.185 1.00 0.00 C ATOM 592 C SER A 43 -15.499 8.186 0.145 1.00 0.00 C ATOM 593 O SER A 43 -16.039 7.715 1.142 1.00 0.00 O ATOM 594 CB SER A 43 -13.546 9.306 -0.977 1.00 0.00 C ATOM 595 OG SER A 43 -12.571 10.346 -0.876 1.00 0.00 O ATOM 0 H SER A 43 -12.843 9.644 1.266 1.00 0.00 H new ATOM 0 HA SER A 43 -15.255 10.240 0.091 1.00 0.00 H new ATOM 0 HB2 SER A 43 -13.052 8.335 -0.957 1.00 0.00 H new ATOM 0 HB3 SER A 43 -14.066 9.380 -1.932 1.00 0.00 H new ATOM 0 HG SER A 43 -11.934 10.270 -1.617 1.00 0.00 H new ATOM 601 N ASN A 44 -15.730 7.616 -1.047 1.00 0.00 N ATOM 602 CA ASN A 44 -16.795 6.673 -1.263 1.00 0.00 C ATOM 603 C ASN A 44 -16.387 5.672 -2.343 1.00 0.00 C ATOM 604 O ASN A 44 -16.510 5.973 -3.531 1.00 0.00 O ATOM 605 CB ASN A 44 -18.017 7.493 -1.740 1.00 0.00 C ATOM 606 CG ASN A 44 -19.321 6.714 -1.722 1.00 0.00 C ATOM 607 OD1 ASN A 44 -20.174 6.975 -0.871 1.00 0.00 O ATOM 608 ND2 ASN A 44 -19.506 5.757 -2.651 1.00 0.00 N ATOM 0 H ASN A 44 -15.172 7.808 -1.879 1.00 0.00 H new ATOM 0 HA ASN A 44 -17.023 6.116 -0.354 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -18.122 8.374 -1.107 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -17.831 7.849 -2.753 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -20.374 5.221 -2.666 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -18.778 5.568 -3.340 1.00 0.00 H new ATOM 615 N PRO A 45 -15.917 4.482 -1.994 1.00 0.00 N ATOM 616 CA PRO A 45 -15.592 4.045 -0.638 1.00 0.00 C ATOM 617 C PRO A 45 -14.368 4.785 -0.106 1.00 0.00 C ATOM 618 O PRO A 45 -13.671 5.400 -0.918 1.00 0.00 O ATOM 619 CB PRO A 45 -15.343 2.543 -0.834 1.00 0.00 C ATOM 620 CG PRO A 45 -14.747 2.433 -2.240 1.00 0.00 C ATOM 621 CD PRO A 45 -15.479 3.531 -3.012 1.00 0.00 C ATOM 0 HA PRO A 45 -16.367 4.248 0.101 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -14.658 2.153 -0.081 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.268 1.973 -0.749 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.669 2.594 -2.235 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -14.921 1.449 -2.676 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -14.822 4.007 -3.740 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.327 3.126 -3.565 1.00 0.00 H new ATOM 629 N PRO A 46 -14.083 4.835 1.190 1.00 0.00 N ATOM 630 CA PRO A 46 -13.047 5.705 1.727 1.00 0.00 C ATOM 631 C PRO A 46 -11.680 5.292 1.254 1.00 0.00 C ATOM 632 O PRO A 46 -11.472 4.151 0.846 1.00 0.00 O ATOM 633 CB PRO A 46 -13.214 5.612 3.244 1.00 0.00 C ATOM 634 CG PRO A 46 -13.950 4.295 3.468 1.00 0.00 C ATOM 635 CD PRO A 46 -14.853 4.185 2.242 1.00 0.00 C ATOM 0 HA PRO A 46 -13.144 6.736 1.386 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -12.249 5.618 3.751 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -13.784 6.456 3.633 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -13.259 3.455 3.536 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.527 4.309 4.393 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -15.070 3.146 1.996 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -15.810 4.681 2.403 1.00 0.00 H new ATOM 643 N GLN A 47 -10.742 6.242 1.210 1.00 0.00 N ATOM 644 CA GLN A 47 -9.514 6.028 0.495 1.00 0.00 C ATOM 645 C GLN A 47 -8.424 6.417 1.434 1.00 0.00 C ATOM 646 O GLN A 47 -8.553 7.378 2.179 1.00 0.00 O ATOM 647 CB GLN A 47 -9.417 6.931 -0.755 1.00 0.00 C ATOM 648 CG GLN A 47 -10.617 6.861 -1.717 1.00 0.00 C ATOM 649 CD GLN A 47 -10.476 5.753 -2.748 1.00 0.00 C ATOM 650 OE1 GLN A 47 -10.005 6.000 -3.861 1.00 0.00 O ATOM 651 NE2 GLN A 47 -10.889 4.529 -2.386 1.00 0.00 N ATOM 0 H GLN A 47 -10.822 7.153 1.661 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.451 4.992 0.163 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.296 7.964 -0.427 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.515 6.663 -1.306 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.530 6.704 -1.142 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.724 7.817 -2.229 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.272 4.375 -1.453 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.820 3.752 -3.044 1.00 0.00 H new ATOM 660 N CYS A 48 -7.298 5.715 1.408 1.00 0.00 N ATOM 661 CA CYS A 48 -6.297 5.950 2.402 1.00 0.00 C ATOM 662 C CYS A 48 -4.997 5.444 1.864 1.00 0.00 C ATOM 663 O CYS A 48 -4.898 4.381 1.244 1.00 0.00 O ATOM 664 CB CYS A 48 -6.635 5.241 3.735 1.00 0.00 C ATOM 665 SG CYS A 48 -5.814 6.007 5.164 1.00 0.00 S ATOM 0 H CYS A 48 -7.071 4.997 0.720 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.243 7.017 2.617 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.714 5.259 3.888 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.340 4.194 3.670 1.00 0.00 H new ATOM 670 N GLN A 49 -3.984 6.305 2.026 1.00 0.00 N ATOM 671 CA GLN A 49 -2.668 6.128 1.495 1.00 0.00 C ATOM 672 C GLN A 49 -1.673 6.275 2.609 1.00 0.00 C ATOM 673 O GLN A 49 -1.820 7.077 3.525 1.00 0.00 O ATOM 674 CB GLN A 49 -2.376 7.185 0.409 1.00 0.00 C ATOM 675 CG GLN A 49 -3.038 6.819 -0.926 1.00 0.00 C ATOM 676 CD GLN A 49 -2.648 7.774 -2.047 1.00 0.00 C ATOM 677 OE1 GLN A 49 -1.476 8.051 -2.312 1.00 0.00 O ATOM 678 NE2 GLN A 49 -3.670 8.313 -2.740 1.00 0.00 N ATOM 0 H GLN A 49 -4.085 7.171 2.555 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.594 5.137 1.047 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.738 8.158 0.741 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.299 7.276 0.269 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.755 5.803 -1.203 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.121 6.827 -0.806 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.632 8.069 -2.503 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.482 8.965 -3.502 1.00 0.00 H new ATOM 687 N CYS A 50 -0.589 5.497 2.547 1.00 0.00 N ATOM 688 CA CYS A 50 0.528 5.709 3.442 1.00 0.00 C ATOM 689 C CYS A 50 1.431 6.757 2.845 1.00 0.00 C ATOM 690 O CYS A 50 1.903 6.615 1.723 1.00 0.00 O ATOM 691 CB CYS A 50 1.330 4.410 3.701 1.00 0.00 C ATOM 692 SG CYS A 50 2.539 4.585 5.051 1.00 0.00 S ATOM 0 H CYS A 50 -0.471 4.725 1.891 1.00 0.00 H new ATOM 0 HA CYS A 50 0.136 6.038 4.404 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.638 3.603 3.941 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.851 4.122 2.788 1.00 0.00 H new ATOM 697 N TYR A 51 1.643 7.848 3.600 1.00 0.00 N ATOM 698 CA TYR A 51 2.455 8.993 3.243 1.00 0.00 C ATOM 699 C TYR A 51 3.855 8.635 2.754 1.00 0.00 C ATOM 700 O TYR A 51 4.333 9.084 1.711 1.00 0.00 O ATOM 701 CB TYR A 51 2.487 9.927 4.473 1.00 0.00 C ATOM 702 CG TYR A 51 2.677 11.353 4.092 1.00 0.00 C ATOM 703 CD1 TYR A 51 3.956 11.837 3.793 1.00 0.00 C ATOM 704 CD2 TYR A 51 1.578 12.230 4.048 1.00 0.00 C ATOM 705 CE1 TYR A 51 4.143 13.175 3.450 1.00 0.00 C ATOM 706 CE2 TYR A 51 1.767 13.570 3.701 1.00 0.00 C ATOM 707 CZ TYR A 51 3.054 14.048 3.406 1.00 0.00 C ATOM 708 OH TYR A 51 3.275 15.391 3.051 1.00 0.00 O ATOM 0 H TYR A 51 1.223 7.947 4.524 1.00 0.00 H new ATOM 0 HA TYR A 51 2.006 9.493 2.385 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.556 9.823 5.030 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.293 9.620 5.139 1.00 0.00 H new ATOM 0 HD1 TYR A 51 4.804 11.169 3.828 1.00 0.00 H new ATOM 0 HD2 TYR A 51 0.588 11.867 4.282 1.00 0.00 H new ATOM 0 HE1 TYR A 51 5.133 13.538 3.218 1.00 0.00 H new ATOM 0 HE2 TYR A 51 0.921 14.240 3.660 1.00 0.00 H new ATOM 0 HH TYR A 51 2.424 15.877 3.062 1.00 0.00 H new ATOM 718 N ASP A 52 4.520 7.787 3.552 1.00 0.00 N ATOM 719 CA ASP A 52 5.882 7.341 3.374 1.00 0.00 C ATOM 720 C ASP A 52 6.028 6.020 2.615 1.00 0.00 C ATOM 721 O ASP A 52 5.074 5.295 2.324 1.00 0.00 O ATOM 722 CB ASP A 52 6.589 7.324 4.760 1.00 0.00 C ATOM 723 CG ASP A 52 5.967 6.398 5.800 1.00 0.00 C ATOM 724 OD1 ASP A 52 6.023 5.183 5.827 1.00 0.00 O ATOM 725 OD2 ASP A 52 5.309 7.078 6.799 1.00 0.00 O ATOM 0 H ASP A 52 4.085 7.380 4.380 1.00 0.00 H new ATOM 0 HA ASP A 52 6.380 8.056 2.719 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.629 7.033 4.615 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.595 8.339 5.159 1.00 0.00 H new ATOM 731 N THR A 53 7.284 5.682 2.268 1.00 0.00 N ATOM 732 CA THR A 53 7.652 4.426 1.628 1.00 0.00 C ATOM 733 C THR A 53 7.320 3.213 2.463 1.00 0.00 C ATOM 734 O THR A 53 7.250 3.259 3.684 1.00 0.00 O ATOM 735 CB THR A 53 9.118 4.338 1.214 1.00 0.00 C ATOM 736 OG1 THR A 53 9.973 4.898 2.201 1.00 0.00 O ATOM 737 CG2 THR A 53 9.333 5.166 -0.059 1.00 0.00 C ATOM 0 H THR A 53 8.082 6.295 2.433 1.00 0.00 H new ATOM 0 HA THR A 53 7.041 4.425 0.725 1.00 0.00 H new ATOM 0 HB THR A 53 9.351 3.283 1.069 1.00 0.00 H new ATOM 0 HG1 THR A 53 10.905 4.824 1.906 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.379 5.107 -0.359 1.00 0.00 H new ATOM 0 HG22 THR A 53 8.703 4.775 -0.858 1.00 0.00 H new ATOM 0 HG23 THR A 53 9.070 6.206 0.134 1.00 0.00 H new ATOM 745 N HIS A 54 7.075 2.062 1.807 1.00 0.00 N ATOM 746 CA HIS A 54 6.671 0.855 2.513 1.00 0.00 C ATOM 747 C HIS A 54 7.926 0.045 2.780 1.00 0.00 C ATOM 748 O HIS A 54 8.662 0.294 3.727 1.00 0.00 O ATOM 749 CB HIS A 54 5.524 0.071 1.804 1.00 0.00 C ATOM 750 CG HIS A 54 4.190 0.772 1.794 1.00 0.00 C ATOM 751 ND1 HIS A 54 4.046 2.026 1.270 1.00 0.00 N ATOM 752 CD2 HIS A 54 2.941 0.305 2.048 1.00 0.00 C ATOM 753 CE1 HIS A 54 2.760 2.310 1.198 1.00 0.00 C ATOM 754 NE2 HIS A 54 2.061 1.283 1.661 1.00 0.00 N ATOM 0 H HIS A 54 7.152 1.954 0.796 1.00 0.00 H new ATOM 0 HA HIS A 54 6.210 1.114 3.466 1.00 0.00 H new ATOM 0 HB2 HIS A 54 5.822 -0.128 0.774 1.00 0.00 H new ATOM 0 HB3 HIS A 54 5.407 -0.895 2.294 1.00 0.00 H new ATOM 0 HD1 HIS A 54 4.807 2.641 0.982 1.00 0.00 H new ATOM 0 HD2 HIS A 54 2.688 -0.655 2.474 1.00 0.00 H new ATOM 0 HE1 HIS A 54 2.343 3.232 0.822 1.00 0.00 H new ATOM 763 N LYS A 55 8.236 -0.921 1.909 1.00 0.00 N ATOM 764 CA LYS A 55 9.415 -1.727 2.003 1.00 0.00 C ATOM 765 C LYS A 55 9.618 -2.249 0.600 1.00 0.00 C ATOM 766 O LYS A 55 10.094 -1.535 -0.280 1.00 0.00 O ATOM 767 CB LYS A 55 9.266 -2.804 3.110 1.00 0.00 C ATOM 768 CG LYS A 55 7.902 -3.513 3.216 1.00 0.00 C ATOM 769 CD LYS A 55 7.667 -4.151 4.594 1.00 0.00 C ATOM 770 CE LYS A 55 8.601 -5.318 4.933 1.00 0.00 C ATOM 771 NZ LYS A 55 8.181 -5.953 6.202 1.00 0.00 N ATOM 0 H LYS A 55 7.649 -1.154 1.108 1.00 0.00 H new ATOM 0 HA LYS A 55 10.306 -1.186 2.322 1.00 0.00 H new ATOM 0 HB2 LYS A 55 10.031 -3.563 2.949 1.00 0.00 H new ATOM 0 HB3 LYS A 55 9.480 -2.335 4.070 1.00 0.00 H new ATOM 0 HG2 LYS A 55 7.108 -2.795 3.013 1.00 0.00 H new ATOM 0 HG3 LYS A 55 7.838 -4.284 2.448 1.00 0.00 H new ATOM 0 HD2 LYS A 55 7.779 -3.382 5.358 1.00 0.00 H new ATOM 0 HD3 LYS A 55 6.637 -4.503 4.644 1.00 0.00 H new ATOM 0 HE2 LYS A 55 8.586 -6.052 4.127 1.00 0.00 H new ATOM 0 HE3 LYS A 55 9.627 -4.960 5.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 8.820 -6.743 6.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 8.218 -5.252 6.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 7.209 -6.311 6.106 1.00 0.00 H new ATOM 785 N PHE A 56 9.153 -3.469 0.340 1.00 0.00 N ATOM 786 CA PHE A 56 8.945 -4.046 -0.967 1.00 0.00 C ATOM 787 C PHE A 56 7.445 -4.179 -1.220 1.00 0.00 C ATOM 788 O PHE A 56 6.625 -3.715 -0.427 1.00 0.00 O ATOM 789 CB PHE A 56 9.738 -5.375 -1.085 1.00 0.00 C ATOM 790 CG PHE A 56 9.572 -6.267 0.112 1.00 0.00 C ATOM 791 CD1 PHE A 56 8.497 -7.164 0.171 1.00 0.00 C ATOM 792 CD2 PHE A 56 10.503 -6.245 1.166 1.00 0.00 C ATOM 793 CE1 PHE A 56 8.359 -8.029 1.259 1.00 0.00 C ATOM 794 CE2 PHE A 56 10.360 -7.106 2.258 1.00 0.00 C ATOM 795 CZ PHE A 56 9.290 -8.002 2.303 1.00 0.00 C ATOM 0 H PHE A 56 8.899 -4.113 1.089 1.00 0.00 H new ATOM 0 HA PHE A 56 9.334 -3.401 -1.755 1.00 0.00 H new ATOM 0 HB2 PHE A 56 9.410 -5.909 -1.977 1.00 0.00 H new ATOM 0 HB3 PHE A 56 10.796 -5.149 -1.219 1.00 0.00 H new ATOM 0 HD1 PHE A 56 7.772 -7.187 -0.629 1.00 0.00 H new ATOM 0 HD2 PHE A 56 11.335 -5.557 1.131 1.00 0.00 H new ATOM 0 HE1 PHE A 56 7.531 -8.721 1.294 1.00 0.00 H new ATOM 0 HE2 PHE A 56 11.076 -7.078 3.066 1.00 0.00 H new ATOM 0 HZ PHE A 56 9.181 -8.673 3.142 1.00 0.00 H new ATOM 805 N CYS A 57 7.030 -4.766 -2.356 1.00 0.00 N ATOM 806 CA CYS A 57 5.629 -4.946 -2.680 1.00 0.00 C ATOM 807 C CYS A 57 5.131 -6.283 -2.177 1.00 0.00 C ATOM 808 O CYS A 57 5.819 -7.302 -2.187 1.00 0.00 O ATOM 809 CB CYS A 57 5.367 -4.795 -4.187 1.00 0.00 C ATOM 810 SG CYS A 57 5.997 -3.200 -4.774 1.00 0.00 S ATOM 0 H CYS A 57 7.667 -5.125 -3.067 1.00 0.00 H new ATOM 0 HA CYS A 57 5.072 -4.157 -2.174 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.849 -5.607 -4.731 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.298 -4.868 -4.387 1.00 0.00 H new ATOM 815 N TYR A 58 3.901 -6.282 -1.661 1.00 0.00 N ATOM 816 CA TYR A 58 3.248 -7.465 -1.155 1.00 0.00 C ATOM 817 C TYR A 58 2.206 -7.969 -2.127 1.00 0.00 C ATOM 818 O TYR A 58 1.876 -7.342 -3.136 1.00 0.00 O ATOM 819 CB TYR A 58 2.579 -7.175 0.209 1.00 0.00 C ATOM 820 CG TYR A 58 3.561 -7.425 1.321 1.00 0.00 C ATOM 821 CD1 TYR A 58 4.605 -6.522 1.557 1.00 0.00 C ATOM 822 CD2 TYR A 58 3.475 -8.577 2.126 1.00 0.00 C ATOM 823 CE1 TYR A 58 5.534 -6.759 2.573 1.00 0.00 C ATOM 824 CE2 TYR A 58 4.390 -8.801 3.158 1.00 0.00 C ATOM 825 CZ TYR A 58 5.430 -7.894 3.377 1.00 0.00 C ATOM 826 OH TYR A 58 6.375 -8.118 4.397 1.00 0.00 O ATOM 0 H TYR A 58 3.331 -5.439 -1.587 1.00 0.00 H new ATOM 0 HA TYR A 58 4.011 -8.233 -1.028 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.233 -6.142 0.242 1.00 0.00 H new ATOM 0 HB3 TYR A 58 1.702 -7.809 0.336 1.00 0.00 H new ATOM 0 HD1 TYR A 58 4.693 -5.634 0.948 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.691 -9.297 1.943 1.00 0.00 H new ATOM 0 HE1 TYR A 58 6.339 -6.058 2.737 1.00 0.00 H new ATOM 0 HE2 TYR A 58 4.293 -9.674 3.786 1.00 0.00 H new ATOM 0 HH TYR A 58 7.276 -8.123 4.012 1.00 0.00 H new ATOM 836 N LYS A 59 1.676 -9.155 -1.786 1.00 0.00 N ATOM 837 CA LYS A 59 0.508 -9.788 -2.347 1.00 0.00 C ATOM 838 C LYS A 59 -0.722 -8.897 -2.434 1.00 0.00 C ATOM 839 O LYS A 59 -0.898 -7.930 -1.691 1.00 0.00 O ATOM 840 CB LYS A 59 0.144 -11.036 -1.518 1.00 0.00 C ATOM 841 CG LYS A 59 1.177 -12.168 -1.612 1.00 0.00 C ATOM 842 CD LYS A 59 0.987 -13.242 -0.531 1.00 0.00 C ATOM 843 CE LYS A 59 1.485 -12.802 0.851 1.00 0.00 C ATOM 844 NZ LYS A 59 1.374 -13.908 1.827 1.00 0.00 N ATOM 0 H LYS A 59 2.098 -9.726 -1.054 1.00 0.00 H new ATOM 0 HA LYS A 59 0.784 -10.041 -3.371 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.031 -10.746 -0.473 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -0.824 -11.412 -1.851 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.110 -12.634 -2.595 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.179 -11.747 -1.526 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -0.070 -13.498 -0.464 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.516 -14.147 -0.830 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.523 -12.475 0.781 1.00 0.00 H new ATOM 0 HE3 LYS A 59 0.904 -11.947 1.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.169 -13.862 2.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.478 -13.822 2.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.397 -14.818 1.324 1.00 0.00 H new ATOM 858 N ALA A 60 -1.630 -9.235 -3.355 1.00 0.00 N ATOM 859 CA ALA A 60 -2.814 -8.468 -3.622 1.00 0.00 C ATOM 860 C ALA A 60 -3.839 -8.488 -2.506 1.00 0.00 C ATOM 861 O ALA A 60 -4.025 -9.468 -1.785 1.00 0.00 O ATOM 862 CB ALA A 60 -3.457 -8.985 -4.912 1.00 0.00 C ATOM 0 H ALA A 60 -1.545 -10.068 -3.938 1.00 0.00 H new ATOM 0 HA ALA A 60 -2.495 -7.430 -3.716 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -4.358 -8.410 -5.125 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.754 -8.877 -5.738 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -3.718 -10.037 -4.792 1.00 0.00 H new ATOM 868 N CYS A 61 -4.566 -7.377 -2.356 1.00 0.00 N ATOM 869 CA CYS A 61 -5.437 -7.141 -1.219 1.00 0.00 C ATOM 870 C CYS A 61 -6.892 -7.387 -1.555 1.00 0.00 C ATOM 871 O CYS A 61 -7.802 -6.649 -1.188 1.00 0.00 O ATOM 872 CB CYS A 61 -5.248 -5.702 -0.680 1.00 0.00 C ATOM 873 SG CYS A 61 -5.355 -5.644 1.133 1.00 0.00 S ATOM 0 H CYS A 61 -4.561 -6.613 -3.032 1.00 0.00 H new ATOM 0 HA CYS A 61 -5.155 -7.854 -0.444 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -4.279 -5.318 -1.000 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -6.008 -5.049 -1.110 1.00 0.00 H new ATOM 878 N HIS A 62 -7.171 -8.475 -2.288 1.00 0.00 N ATOM 879 CA HIS A 62 -8.519 -8.784 -2.734 1.00 0.00 C ATOM 880 C HIS A 62 -9.385 -9.461 -1.682 1.00 0.00 C ATOM 881 O HIS A 62 -9.636 -10.665 -1.725 1.00 0.00 O ATOM 882 CB HIS A 62 -8.523 -9.655 -3.993 1.00 0.00 C ATOM 883 CG HIS A 62 -7.870 -9.019 -5.178 1.00 0.00 C ATOM 884 ND1 HIS A 62 -7.858 -9.662 -6.382 1.00 0.00 N ATOM 885 CD2 HIS A 62 -7.256 -7.825 -5.355 1.00 0.00 C ATOM 886 CE1 HIS A 62 -7.252 -8.891 -7.263 1.00 0.00 C ATOM 887 NE2 HIS A 62 -6.877 -7.772 -6.668 1.00 0.00 N ATOM 0 H HIS A 62 -6.469 -9.154 -2.581 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.953 -7.807 -2.949 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -8.016 -10.595 -3.773 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.554 -9.901 -4.248 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -7.097 -7.064 -4.606 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -7.088 -9.134 -8.302 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -6.386 -6.997 -7.114 1.00 0.00 H new ATOM 896 N ASN A 63 -9.885 -8.655 -0.736 1.00 0.00 N ATOM 897 CA ASN A 63 -10.746 -9.002 0.368 1.00 0.00 C ATOM 898 C ASN A 63 -12.099 -9.527 -0.086 1.00 0.00 C ATOM 899 O ASN A 63 -12.498 -10.663 0.157 1.00 0.00 O ATOM 900 CB ASN A 63 -10.885 -7.809 1.364 1.00 0.00 C ATOM 901 CG ASN A 63 -11.162 -6.446 0.725 1.00 0.00 C ATOM 902 OD1 ASN A 63 -12.320 -6.052 0.584 1.00 0.00 O ATOM 903 ND2 ASN A 63 -10.127 -5.683 0.314 1.00 0.00 N ATOM 0 H ASN A 63 -9.669 -7.658 -0.737 1.00 0.00 H new ATOM 0 HA ASN A 63 -10.269 -9.826 0.899 1.00 0.00 H new ATOM 0 HB2 ASN A 63 -11.691 -8.034 2.063 1.00 0.00 H new ATOM 0 HB3 ASN A 63 -9.968 -7.737 1.948 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -10.302 -4.775 -0.116 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -9.170 -6.015 0.433 1.00 0.00 H new ATOM 910 N SER A 64 -12.828 -8.675 -0.795 1.00 0.00 N ATOM 911 CA SER A 64 -14.174 -8.913 -1.283 1.00 0.00 C ATOM 912 C SER A 64 -14.144 -9.297 -2.751 1.00 0.00 C ATOM 913 O SER A 64 -14.286 -8.443 -3.620 1.00 0.00 O ATOM 914 CB SER A 64 -15.038 -7.625 -1.167 1.00 0.00 C ATOM 915 OG SER A 64 -15.311 -7.286 0.196 1.00 0.00 O ATOM 0 H SER A 64 -12.476 -7.754 -1.057 1.00 0.00 H new ATOM 0 HA SER A 64 -14.599 -9.715 -0.679 1.00 0.00 H new ATOM 0 HB2 SER A 64 -14.521 -6.796 -1.650 1.00 0.00 H new ATOM 0 HB3 SER A 64 -15.978 -7.769 -1.700 1.00 0.00 H new ATOM 0 HG SER A 64 -16.140 -7.723 0.482 1.00 0.00 H new ATOM 921 N GLU A 65 -13.940 -10.589 -3.092 1.00 0.00 N ATOM 922 CA GLU A 65 -13.980 -11.078 -4.474 1.00 0.00 C ATOM 923 C GLU A 65 -15.280 -10.790 -5.229 1.00 0.00 C ATOM 924 O GLU A 65 -15.376 -9.894 -6.071 1.00 0.00 O ATOM 925 CB GLU A 65 -13.523 -12.562 -4.644 1.00 0.00 C ATOM 926 CG GLU A 65 -12.433 -12.783 -5.722 1.00 0.00 C ATOM 927 CD GLU A 65 -11.078 -12.201 -5.344 1.00 0.00 C ATOM 928 OE1 GLU A 65 -10.375 -11.495 -6.048 1.00 0.00 O ATOM 929 OE2 GLU A 65 -10.693 -12.545 -4.076 1.00 0.00 O ATOM 0 H GLU A 65 -13.743 -11.319 -2.408 1.00 0.00 H new ATOM 0 HA GLU A 65 -13.222 -10.465 -4.961 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -13.147 -12.924 -3.687 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -14.392 -13.169 -4.896 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -12.323 -13.852 -5.902 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -12.764 -12.335 -6.659 1.00 0.00 H new ATOM 937 N ILE A 66 -16.332 -11.571 -4.938 1.00 0.00 N ATOM 938 CA ILE A 66 -17.666 -11.349 -5.442 1.00 0.00 C ATOM 939 C ILE A 66 -18.402 -10.318 -4.612 1.00 0.00 C ATOM 940 O ILE A 66 -18.956 -9.341 -5.113 1.00 0.00 O ATOM 941 CB ILE A 66 -18.413 -12.651 -5.682 1.00 0.00 C ATOM 942 CG1 ILE A 66 -19.615 -12.374 -6.601 1.00 0.00 C ATOM 943 CG2 ILE A 66 -18.812 -13.407 -4.400 1.00 0.00 C ATOM 944 CD1 ILE A 66 -20.234 -13.640 -7.189 1.00 0.00 C ATOM 0 H ILE A 66 -16.261 -12.388 -4.331 1.00 0.00 H new ATOM 0 HA ILE A 66 -17.595 -10.906 -6.435 1.00 0.00 H new ATOM 0 HB ILE A 66 -17.724 -13.337 -6.175 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -20.376 -11.834 -6.038 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -19.298 -11.722 -7.415 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -19.340 -14.323 -4.667 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -17.916 -13.657 -3.831 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -19.463 -12.777 -3.794 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -21.076 -13.371 -7.827 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -19.487 -14.170 -7.779 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -20.582 -14.284 -6.381 1.00 0.00 H new ATOM 956 N GLU A 67 -18.284 -10.461 -3.281 1.00 0.00 N ATOM 957 CA GLU A 67 -18.643 -9.492 -2.290 1.00 0.00 C ATOM 958 C GLU A 67 -17.665 -9.776 -1.131 1.00 0.00 C ATOM 959 O GLU A 67 -17.763 -9.079 -0.085 1.00 0.00 O ATOM 960 CB GLU A 67 -20.099 -9.655 -1.791 1.00 0.00 C ATOM 961 CG GLU A 67 -20.370 -10.994 -1.057 1.00 0.00 C ATOM 962 CD GLU A 67 -20.632 -10.848 0.447 1.00 0.00 C ATOM 963 OE1 GLU A 67 -21.570 -11.363 1.026 1.00 0.00 O ATOM 964 OE2 GLU A 67 -19.711 -10.072 1.130 1.00 0.00 O ATOM 965 OXT GLU A 67 -16.835 -10.722 -1.265 1.00 0.00 O ATOM 0 H GLU A 67 -17.911 -11.315 -2.867 1.00 0.00 H new ATOM 0 HA GLU A 67 -18.584 -8.480 -2.690 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -20.336 -8.830 -1.119 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -20.775 -9.577 -2.643 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -21.230 -11.480 -1.518 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -19.515 -11.654 -1.202 1.00 0.00 H new TER 973 GLU A 67 HETATM 974 CL CL A 68 4.523 -12.841 3.472 1.00 0.00 CL HETATM 975 CL CL A 69 4.228 -3.619 12.102 1.00 0.00 CL HETATM 976 CL CL A 70 -6.858 2.324 9.364 1.00 0.00 CL HETATM 977 CL CL A 71 -4.494 -7.339 11.868 1.00 0.00 CL HETATM 978 CL CL A 72 7.412 11.494 6.640 1.00 0.00 CL HETATM 979 CL CL A 73 9.256 -5.593 -4.816 1.00 0.00 CL HETATM 980 CL CL A 74 -4.474 -2.580 -2.659 1.00 0.00 CL HETATM 981 CL CL A 75 12.997 7.323 -8.120 1.00 0.00 CL HETATM 982 CL CL A 76 4.755 -4.495 6.866 1.00 0.00 CL HETATM 983 CL CL A 77 1.844 10.323 -4.680 1.00 0.00 CL HETATM 984 CL CL A 78 -2.136 -4.049 5.009 1.00 0.00 CL