USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 485 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 7 TYR OH : rot 40:sc= 0.319 USER MOD Set 1.2: A 67 TYR OH : rot -18:sc= -2.28 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -171:sc= -2.37! USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 170:sc= -1.13! USER MOD Single : A 14 THR OG1 : rot -70:sc= 1.18 USER MOD Single : A 15 GLN : amide:sc= -1.16 X(o=-1.2,f=-1.1) USER MOD Single : A 16 CYS SG : rot 180:sc= -0.522 USER MOD Single : A 20 CYS SG : rot 97:sc= -0.51! USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot -172:sc= -0.321 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.498 K(o=-0.5,f=-2.4!) USER MOD Single : A 40 SER OG : rot 5:sc= 0.131 USER MOD Single : A 41 SER OG : rot 135:sc= -1.74 USER MOD Single : A 44 THR OG1 : rot 87:sc= 0.004 USER MOD Single : A 47 CYS SG : rot -173:sc= -4.21! USER MOD Single : A 50 CYS SG : rot -15:sc= -1.11 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 CYS SG : rot -177:sc= -2.86! USER MOD Single : A 55 THR OG1 : rot -150:sc= 0.354 USER MOD Single : A 57 CYS SG : rot 180:sc= -1.41 USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.0176 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 3 -0.658 -4.978 8.776 1.00 2.17 N ATOM 30 CA SER A 3 -0.038 -5.396 7.530 1.00 1.92 C ATOM 31 C SER A 3 -0.108 -4.262 6.506 1.00 1.75 C ATOM 32 O SER A 3 -1.072 -3.499 6.482 1.00 2.21 O ATOM 33 CB SER A 3 -0.709 -6.655 6.977 1.00 2.55 C ATOM 34 OG SER A 3 -1.983 -6.373 6.405 1.00 3.47 O ATOM 0 HA SER A 3 1.007 -5.633 7.729 1.00 1.92 H new ATOM 0 HB2 SER A 3 -0.065 -7.108 6.223 1.00 2.55 H new ATOM 0 HB3 SER A 3 -0.825 -7.386 7.778 1.00 2.55 H new ATOM 0 HG SER A 3 -2.378 -7.202 6.062 1.00 3.47 H new ATOM 40 N VAL A 4 0.926 -4.188 5.681 1.00 1.42 N ATOM 41 CA VAL A 4 0.994 -3.161 4.656 1.00 1.34 C ATOM 42 C VAL A 4 2.235 -3.391 3.790 1.00 1.43 C ATOM 43 O VAL A 4 3.071 -2.500 3.646 1.00 2.28 O ATOM 44 CB VAL A 4 0.966 -1.774 5.302 1.00 1.71 C ATOM 45 CG1 VAL A 4 2.220 -1.537 6.146 1.00 2.21 C ATOM 46 CG2 VAL A 4 0.802 -0.680 4.245 1.00 2.26 C ATOM 0 H VAL A 4 1.724 -4.823 5.702 1.00 1.42 H new ATOM 0 HA VAL A 4 0.125 -3.218 4.001 1.00 1.34 H new ATOM 0 HB VAL A 4 0.102 -1.731 5.966 1.00 1.71 H new ATOM 0 HG11 VAL A 4 2.175 -0.544 6.594 1.00 2.21 H new ATOM 0 HG12 VAL A 4 2.276 -2.288 6.934 1.00 2.21 H new ATOM 0 HG13 VAL A 4 3.104 -1.609 5.512 1.00 2.21 H new ATOM 0 HG21 VAL A 4 0.785 0.296 4.731 1.00 2.26 H new ATOM 0 HG22 VAL A 4 1.636 -0.722 3.545 1.00 2.26 H new ATOM 0 HG23 VAL A 4 -0.133 -0.833 3.705 1.00 2.26 H new ATOM 56 N LYS A 5 2.315 -4.592 3.235 1.00 1.17 N ATOM 57 CA LYS A 5 3.440 -4.952 2.388 1.00 1.29 C ATOM 58 C LYS A 5 3.135 -4.545 0.945 1.00 1.24 C ATOM 59 O LYS A 5 2.108 -3.924 0.675 1.00 1.34 O ATOM 60 CB LYS A 5 3.780 -6.435 2.550 1.00 1.39 C ATOM 61 CG LYS A 5 5.019 -6.619 3.429 1.00 2.10 C ATOM 62 CD LYS A 5 5.995 -7.615 2.800 1.00 2.37 C ATOM 63 CE LYS A 5 6.721 -6.990 1.606 1.00 3.24 C ATOM 64 NZ LYS A 5 8.146 -7.387 1.601 1.00 4.03 N ATOM 0 H LYS A 5 1.619 -5.328 3.355 1.00 1.17 H new ATOM 0 HA LYS A 5 4.335 -4.409 2.691 1.00 1.29 H new ATOM 0 HB2 LYS A 5 2.934 -6.960 2.993 1.00 1.39 H new ATOM 0 HB3 LYS A 5 3.954 -6.881 1.571 1.00 1.39 H new ATOM 0 HG2 LYS A 5 5.515 -5.659 3.570 1.00 2.10 H new ATOM 0 HG3 LYS A 5 4.720 -6.972 4.416 1.00 2.10 H new ATOM 0 HD2 LYS A 5 6.723 -7.937 3.545 1.00 2.37 H new ATOM 0 HD3 LYS A 5 5.455 -8.505 2.477 1.00 2.37 H new ATOM 0 HE2 LYS A 5 6.246 -7.307 0.678 1.00 3.24 H new ATOM 0 HE3 LYS A 5 6.640 -5.904 1.651 1.00 3.24 H new ATOM 0 HZ1 LYS A 5 8.624 -6.955 0.785 1.00 4.03 H new ATOM 0 HZ2 LYS A 5 8.600 -7.063 2.479 1.00 4.03 H new ATOM 0 HZ3 LYS A 5 8.218 -8.422 1.535 1.00 4.03 H new ATOM 78 N ILE A 6 4.046 -4.912 0.056 1.00 1.38 N ATOM 79 CA ILE A 6 3.887 -4.592 -1.353 1.00 1.45 C ATOM 80 C ILE A 6 2.872 -5.551 -1.978 1.00 1.29 C ATOM 81 O ILE A 6 3.226 -6.369 -2.826 1.00 1.63 O ATOM 82 CB ILE A 6 5.246 -4.589 -2.058 1.00 1.76 C ATOM 83 CG1 ILE A 6 6.223 -3.642 -1.360 1.00 2.07 C ATOM 84 CG2 ILE A 6 5.091 -4.261 -3.544 1.00 2.09 C ATOM 85 CD1 ILE A 6 6.884 -4.323 -0.159 1.00 1.97 C ATOM 0 H ILE A 6 4.896 -5.428 0.283 1.00 1.38 H new ATOM 0 HA ILE A 6 3.489 -3.584 -1.473 1.00 1.45 H new ATOM 0 HB ILE A 6 5.668 -5.592 -1.992 1.00 1.76 H new ATOM 0 HG12 ILE A 6 6.988 -3.318 -2.066 1.00 2.07 H new ATOM 0 HG13 ILE A 6 5.695 -2.747 -1.030 1.00 2.07 H new ATOM 0 HG21 ILE A 6 6.071 -4.265 -4.022 1.00 2.09 H new ATOM 0 HG22 ILE A 6 4.454 -5.008 -4.017 1.00 2.09 H new ATOM 0 HG23 ILE A 6 4.638 -3.276 -3.654 1.00 2.09 H new ATOM 0 HD11 ILE A 6 7.574 -3.628 0.319 1.00 1.97 H new ATOM 0 HD12 ILE A 6 6.118 -4.624 0.556 1.00 1.97 H new ATOM 0 HD13 ILE A 6 7.431 -5.203 -0.496 1.00 1.97 H new ATOM 97 N TYR A 7 1.631 -5.420 -1.534 1.00 1.10 N ATOM 98 CA TYR A 7 0.562 -6.265 -2.039 1.00 0.97 C ATOM 99 C TYR A 7 -0.396 -5.467 -2.926 1.00 0.86 C ATOM 100 O TYR A 7 -0.401 -4.237 -2.889 1.00 0.86 O ATOM 101 CB TYR A 7 -0.197 -6.765 -0.809 1.00 0.98 C ATOM 102 CG TYR A 7 0.424 -7.998 -0.151 1.00 0.97 C ATOM 103 CD1 TYR A 7 1.796 -8.095 -0.025 1.00 2.22 C ATOM 104 CD2 TYR A 7 -0.384 -9.014 0.315 1.00 1.75 C ATOM 105 CE1 TYR A 7 2.381 -9.256 0.593 1.00 2.25 C ATOM 106 CE2 TYR A 7 0.201 -10.175 0.933 1.00 1.91 C ATOM 107 CZ TYR A 7 1.555 -10.238 1.042 1.00 1.27 C ATOM 108 OH TYR A 7 2.108 -11.335 1.626 1.00 1.51 O ATOM 0 H TYR A 7 1.341 -4.741 -0.830 1.00 1.10 H new ATOM 0 HA TYR A 7 0.968 -7.079 -2.639 1.00 0.97 H new ATOM 0 HB2 TYR A 7 -0.247 -5.961 -0.075 1.00 0.98 H new ATOM 0 HB3 TYR A 7 -1.222 -6.998 -1.098 1.00 0.98 H new ATOM 0 HD1 TYR A 7 2.430 -7.300 -0.390 1.00 2.22 H new ATOM 0 HD2 TYR A 7 -1.457 -8.938 0.216 1.00 1.75 H new ATOM 0 HE1 TYR A 7 3.452 -9.345 0.698 1.00 2.25 H new ATOM 0 HE2 TYR A 7 -0.421 -10.977 1.302 1.00 1.91 H new ATOM 0 HH TYR A 7 2.856 -11.060 2.196 1.00 1.51 H new ATOM 118 N ASP A 8 -1.182 -6.199 -3.700 1.00 0.82 N ATOM 119 CA ASP A 8 -2.143 -5.574 -4.594 1.00 0.76 C ATOM 120 C ASP A 8 -3.468 -5.376 -3.856 1.00 0.72 C ATOM 121 O ASP A 8 -4.536 -5.615 -4.417 1.00 0.77 O ATOM 122 CB ASP A 8 -2.409 -6.454 -5.817 1.00 0.82 C ATOM 123 CG ASP A 8 -2.589 -7.943 -5.516 1.00 1.25 C ATOM 124 OD1 ASP A 8 -1.568 -8.582 -5.182 1.00 2.75 O ATOM 125 OD2 ASP A 8 -3.743 -8.409 -5.627 1.00 1.34 O ATOM 0 H ASP A 8 -1.174 -7.219 -3.727 1.00 0.82 H new ATOM 0 HA ASP A 8 -1.730 -4.619 -4.919 1.00 0.76 H new ATOM 0 HB2 ASP A 8 -3.305 -6.090 -6.320 1.00 0.82 H new ATOM 0 HB3 ASP A 8 -1.581 -6.338 -6.516 1.00 0.82 H new ATOM 130 N THR A 9 -3.355 -4.944 -2.609 1.00 0.75 N ATOM 131 CA THR A 9 -4.531 -4.712 -1.788 1.00 0.75 C ATOM 132 C THR A 9 -4.995 -3.259 -1.918 1.00 0.64 C ATOM 133 O THR A 9 -4.472 -2.374 -1.242 1.00 0.66 O ATOM 134 CB THR A 9 -4.191 -5.114 -0.351 1.00 0.87 C ATOM 135 OG1 THR A 9 -5.428 -4.987 0.346 1.00 0.83 O ATOM 136 CG2 THR A 9 -3.270 -4.106 0.338 1.00 1.01 C ATOM 0 H THR A 9 -2.467 -4.748 -2.147 1.00 0.75 H new ATOM 0 HA THR A 9 -5.372 -5.320 -2.122 1.00 0.75 H new ATOM 0 HB THR A 9 -3.717 -6.096 -0.351 1.00 0.87 H new ATOM 0 HG1 THR A 9 -5.273 -5.089 1.308 1.00 0.83 H new ATOM 0 HG21 THR A 9 -3.061 -4.440 1.354 1.00 1.01 H new ATOM 0 HG22 THR A 9 -2.336 -4.028 -0.218 1.00 1.01 H new ATOM 0 HG23 THR A 9 -3.756 -3.131 0.369 1.00 1.01 H new ATOM 144 N CYS A 10 -5.970 -3.059 -2.792 1.00 0.58 N ATOM 145 CA CYS A 10 -6.510 -1.730 -3.020 1.00 0.50 C ATOM 146 C CYS A 10 -7.915 -1.876 -3.609 1.00 0.55 C ATOM 147 O CYS A 10 -8.152 -2.743 -4.448 1.00 0.72 O ATOM 148 CB CYS A 10 -5.597 -0.895 -3.920 1.00 0.41 C ATOM 149 SG CYS A 10 -5.873 0.911 -3.829 1.00 0.37 S ATOM 0 H CYS A 10 -6.400 -3.796 -3.351 1.00 0.58 H new ATOM 0 HA CYS A 10 -6.569 -1.192 -2.074 1.00 0.50 H new ATOM 0 HB2 CYS A 10 -4.560 -1.104 -3.656 1.00 0.41 H new ATOM 0 HB3 CYS A 10 -5.734 -1.218 -4.952 1.00 0.41 H new ATOM 0 HG CYS A 10 -5.046 1.517 -4.628 1.00 0.37 H new ATOM 154 N ILE A 11 -8.808 -1.013 -3.147 1.00 0.56 N ATOM 155 CA ILE A 11 -10.182 -1.035 -3.618 1.00 0.64 C ATOM 156 C ILE A 11 -10.489 0.276 -4.345 1.00 0.62 C ATOM 157 O ILE A 11 -11.545 0.417 -4.958 1.00 0.87 O ATOM 158 CB ILE A 11 -11.139 -1.339 -2.463 1.00 0.73 C ATOM 159 CG1 ILE A 11 -11.165 -0.187 -1.456 1.00 0.81 C ATOM 160 CG2 ILE A 11 -10.794 -2.673 -1.800 1.00 0.77 C ATOM 161 CD1 ILE A 11 -12.291 0.798 -1.776 1.00 1.33 C ATOM 0 H ILE A 11 -8.607 -0.294 -2.452 1.00 0.56 H new ATOM 0 HA ILE A 11 -10.325 -1.839 -4.339 1.00 0.64 H new ATOM 0 HB ILE A 11 -12.146 -1.434 -2.870 1.00 0.73 H new ATOM 0 HG12 ILE A 11 -11.299 -0.583 -0.449 1.00 0.81 H new ATOM 0 HG13 ILE A 11 -10.207 0.334 -1.469 1.00 0.81 H new ATOM 0 HG21 ILE A 11 -11.490 -2.864 -0.983 1.00 0.77 H new ATOM 0 HG22 ILE A 11 -10.869 -3.475 -2.535 1.00 0.77 H new ATOM 0 HG23 ILE A 11 -9.777 -2.633 -1.409 1.00 0.77 H new ATOM 0 HD11 ILE A 11 -12.286 1.606 -1.045 1.00 1.33 H new ATOM 0 HD12 ILE A 11 -12.141 1.210 -2.774 1.00 1.33 H new ATOM 0 HD13 ILE A 11 -13.249 0.280 -1.738 1.00 1.33 H new ATOM 173 N GLY A 12 -9.547 1.203 -4.248 1.00 0.67 N ATOM 174 CA GLY A 12 -9.704 2.498 -4.888 1.00 0.80 C ATOM 175 C GLY A 12 -9.682 3.625 -3.855 1.00 0.98 C ATOM 176 O GLY A 12 -9.765 4.800 -4.211 1.00 1.63 O ATOM 0 H GLY A 12 -8.673 1.083 -3.736 1.00 0.67 H new ATOM 0 HA2 GLY A 12 -8.904 2.649 -5.613 1.00 0.80 H new ATOM 0 HA3 GLY A 12 -10.644 2.524 -5.440 1.00 0.80 H new ATOM 180 N CYS A 13 -9.570 3.230 -2.595 1.00 0.71 N ATOM 181 CA CYS A 13 -9.536 4.192 -1.509 1.00 0.82 C ATOM 182 C CYS A 13 -8.130 4.793 -1.442 1.00 0.98 C ATOM 183 O CYS A 13 -7.211 4.303 -2.095 1.00 1.30 O ATOM 184 CB CYS A 13 -9.948 3.559 -0.179 1.00 0.74 C ATOM 185 SG CYS A 13 -8.711 3.710 1.160 1.00 0.68 S ATOM 0 H CYS A 13 -9.502 2.255 -2.303 1.00 0.71 H new ATOM 0 HA CYS A 13 -10.260 4.984 -1.700 1.00 0.82 H new ATOM 0 HB2 CYS A 13 -10.879 4.018 0.153 1.00 0.74 H new ATOM 0 HB3 CYS A 13 -10.156 2.502 -0.345 1.00 0.74 H new ATOM 0 HG CYS A 13 -9.242 3.335 2.286 1.00 0.68 H new ATOM 190 N THR A 14 -8.009 5.846 -0.647 1.00 1.04 N ATOM 191 CA THR A 14 -6.730 6.519 -0.487 1.00 1.25 C ATOM 192 C THR A 14 -6.436 6.759 0.995 1.00 1.00 C ATOM 193 O THR A 14 -6.569 7.879 1.484 1.00 1.52 O ATOM 194 CB THR A 14 -6.766 7.805 -1.315 1.00 1.92 C ATOM 195 OG1 THR A 14 -5.744 8.615 -0.741 1.00 2.88 O ATOM 196 CG2 THR A 14 -8.049 8.610 -1.093 1.00 2.17 C ATOM 0 H THR A 14 -8.774 6.250 -0.107 1.00 1.04 H new ATOM 0 HA THR A 14 -5.910 5.902 -0.853 1.00 1.25 H new ATOM 0 HB THR A 14 -6.672 7.559 -2.373 1.00 1.92 H new ATOM 0 HG1 THR A 14 -6.027 8.918 0.147 1.00 2.88 H new ATOM 0 HG21 THR A 14 -8.023 9.512 -1.704 1.00 2.17 H new ATOM 0 HG22 THR A 14 -8.911 8.006 -1.375 1.00 2.17 H new ATOM 0 HG23 THR A 14 -8.128 8.886 -0.042 1.00 2.17 H new ATOM 204 N GLN A 15 -6.040 5.687 1.668 1.00 0.71 N ATOM 205 CA GLN A 15 -5.725 5.768 3.084 1.00 0.67 C ATOM 206 C GLN A 15 -4.237 5.501 3.312 1.00 1.13 C ATOM 207 O GLN A 15 -3.573 6.243 4.036 1.00 2.92 O ATOM 208 CB GLN A 15 -6.586 4.796 3.892 1.00 0.68 C ATOM 209 CG GLN A 15 -6.206 3.345 3.591 1.00 0.77 C ATOM 210 CD GLN A 15 -7.140 2.372 4.313 1.00 0.87 C ATOM 211 OE1 GLN A 15 -8.302 2.653 4.559 1.00 0.96 O ATOM 212 NE2 GLN A 15 -6.571 1.215 4.638 1.00 1.05 N ATOM 0 H GLN A 15 -5.930 4.759 1.259 1.00 0.71 H new ATOM 0 HA GLN A 15 -5.950 6.777 3.430 1.00 0.67 H new ATOM 0 HB2 GLN A 15 -6.463 4.994 4.957 1.00 0.68 H new ATOM 0 HB3 GLN A 15 -7.638 4.956 3.658 1.00 0.68 H new ATOM 0 HG2 GLN A 15 -6.252 3.169 2.516 1.00 0.77 H new ATOM 0 HG3 GLN A 15 -5.177 3.163 3.900 1.00 0.77 H new ATOM 0 HE21 GLN A 15 -5.593 1.044 4.403 1.00 1.05 H new ATOM 0 HE22 GLN A 15 -7.112 0.499 5.123 1.00 1.05 H new ATOM 221 N CYS A 16 -3.754 4.441 2.682 1.00 0.92 N ATOM 222 CA CYS A 16 -2.355 4.067 2.808 1.00 0.74 C ATOM 223 C CYS A 16 -1.543 4.907 1.819 1.00 0.75 C ATOM 224 O CYS A 16 -0.375 4.616 1.566 1.00 1.09 O ATOM 225 CB CYS A 16 -2.148 2.567 2.587 1.00 0.78 C ATOM 226 SG CYS A 16 -2.223 2.031 0.840 1.00 0.64 S ATOM 0 H CYS A 16 -4.307 3.828 2.082 1.00 0.92 H new ATOM 0 HA CYS A 16 -2.012 4.268 3.823 1.00 0.74 H new ATOM 0 HB2 CYS A 16 -1.179 2.284 2.998 1.00 0.78 H new ATOM 0 HB3 CYS A 16 -2.905 2.023 3.152 1.00 0.78 H new ATOM 0 HG CYS A 16 -2.033 0.747 0.772 1.00 0.64 H new ATOM 231 N VAL A 17 -2.194 5.930 1.287 1.00 0.74 N ATOM 232 CA VAL A 17 -1.548 6.813 0.331 1.00 0.83 C ATOM 233 C VAL A 17 -1.536 8.239 0.888 1.00 0.83 C ATOM 234 O VAL A 17 -1.170 9.180 0.186 1.00 0.99 O ATOM 235 CB VAL A 17 -2.238 6.708 -1.030 1.00 0.89 C ATOM 236 CG1 VAL A 17 -1.439 7.443 -2.108 1.00 1.24 C ATOM 237 CG2 VAL A 17 -2.465 5.245 -1.417 1.00 1.05 C ATOM 0 H VAL A 17 -3.163 6.168 1.500 1.00 0.74 H new ATOM 0 HA VAL A 17 -0.511 6.515 0.177 1.00 0.83 H new ATOM 0 HB VAL A 17 -3.213 7.189 -0.950 1.00 0.89 H new ATOM 0 HG11 VAL A 17 -1.951 7.353 -3.066 1.00 1.24 H new ATOM 0 HG12 VAL A 17 -1.351 8.496 -1.841 1.00 1.24 H new ATOM 0 HG13 VAL A 17 -0.444 7.004 -2.186 1.00 1.24 H new ATOM 0 HG21 VAL A 17 -2.957 5.198 -2.389 1.00 1.05 H new ATOM 0 HG22 VAL A 17 -1.506 4.730 -1.470 1.00 1.05 H new ATOM 0 HG23 VAL A 17 -3.094 4.764 -0.668 1.00 1.05 H new ATOM 247 N ARG A 18 -1.942 8.352 2.144 1.00 0.71 N ATOM 248 CA ARG A 18 -1.983 9.647 2.803 1.00 0.73 C ATOM 249 C ARG A 18 -1.339 9.559 4.188 1.00 0.70 C ATOM 250 O ARG A 18 -0.365 10.254 4.468 1.00 0.66 O ATOM 251 CB ARG A 18 -3.422 10.145 2.948 1.00 0.87 C ATOM 252 CG ARG A 18 -3.704 11.296 1.979 1.00 1.00 C ATOM 253 CD ARG A 18 -3.723 10.802 0.530 1.00 1.13 C ATOM 254 NE ARG A 18 -2.873 11.673 -0.312 1.00 1.30 N ATOM 255 CZ ARG A 18 -3.006 11.793 -1.640 1.00 1.64 C ATOM 256 NH1 ARG A 18 -3.953 11.099 -2.285 1.00 2.51 N ATOM 257 NH2 ARG A 18 -2.191 12.608 -2.323 1.00 1.76 N ATOM 0 H ARG A 18 -2.245 7.569 2.723 1.00 0.71 H new ATOM 0 HA ARG A 18 -1.427 10.352 2.185 1.00 0.73 H new ATOM 0 HB2 ARG A 18 -4.115 9.326 2.757 1.00 0.87 H new ATOM 0 HB3 ARG A 18 -3.595 10.476 3.972 1.00 0.87 H new ATOM 0 HG2 ARG A 18 -4.662 11.755 2.223 1.00 1.00 H new ATOM 0 HG3 ARG A 18 -2.943 12.067 2.094 1.00 1.00 H new ATOM 0 HD2 ARG A 18 -3.364 9.774 0.483 1.00 1.13 H new ATOM 0 HD3 ARG A 18 -4.745 10.801 0.151 1.00 1.13 H new ATOM 0 HE ARG A 18 -2.141 12.215 0.147 1.00 1.30 H new ATOM 0 HH11 ARG A 18 -4.574 10.479 -1.765 1.00 2.51 H new ATOM 0 HH12 ARG A 18 -4.053 11.191 -3.296 1.00 2.51 H new ATOM 0 HH21 ARG A 18 -1.470 13.137 -1.832 1.00 1.76 H new ATOM 0 HH22 ARG A 18 -2.292 12.700 -3.334 1.00 1.76 H new ATOM 271 N ALA A 19 -1.911 8.697 5.017 1.00 0.89 N ATOM 272 CA ALA A 19 -1.404 8.510 6.366 1.00 1.05 C ATOM 273 C ALA A 19 0.125 8.491 6.334 1.00 1.22 C ATOM 274 O ALA A 19 0.774 9.238 7.065 1.00 2.63 O ATOM 275 CB ALA A 19 -1.991 7.226 6.956 1.00 0.98 C ATOM 0 H ALA A 19 -2.719 8.121 4.781 1.00 0.89 H new ATOM 0 HA ALA A 19 -1.709 9.335 7.009 1.00 1.05 H new ATOM 0 HB1 ALA A 19 -1.612 7.084 7.968 1.00 0.98 H new ATOM 0 HB2 ALA A 19 -3.078 7.302 6.983 1.00 0.98 H new ATOM 0 HB3 ALA A 19 -1.702 6.376 6.338 1.00 0.98 H new ATOM 281 N CYS A 20 0.657 7.630 5.480 1.00 1.29 N ATOM 282 CA CYS A 20 2.098 7.503 5.343 1.00 1.14 C ATOM 283 C CYS A 20 2.705 8.908 5.340 1.00 1.33 C ATOM 284 O CYS A 20 2.519 9.666 4.388 1.00 1.45 O ATOM 285 CB CYS A 20 2.481 6.713 4.090 1.00 0.86 C ATOM 286 SG CYS A 20 4.275 6.663 3.732 1.00 0.80 S ATOM 0 H CYS A 20 0.116 7.013 4.875 1.00 1.29 H new ATOM 0 HA CYS A 20 2.497 6.937 6.184 1.00 1.14 H new ATOM 0 HB2 CYS A 20 2.118 5.691 4.197 1.00 0.86 H new ATOM 0 HB3 CYS A 20 1.966 7.146 3.233 1.00 0.86 H new ATOM 0 HG CYS A 20 4.780 5.559 4.197 1.00 0.80 H new ATOM 291 N PRO A 21 3.437 9.221 6.442 1.00 1.43 N ATOM 292 CA PRO A 21 4.072 10.521 6.574 1.00 1.67 C ATOM 293 C PRO A 21 5.311 10.620 5.681 1.00 1.61 C ATOM 294 O PRO A 21 5.544 11.648 5.049 1.00 1.90 O ATOM 295 CB PRO A 21 4.393 10.652 8.054 1.00 1.83 C ATOM 296 CG PRO A 21 4.352 9.241 8.617 1.00 1.67 C ATOM 297 CD PRO A 21 3.677 8.348 7.587 1.00 1.43 C ATOM 0 HA PRO A 21 3.431 11.339 6.245 1.00 1.67 H new ATOM 0 HB2 PRO A 21 5.374 11.103 8.202 1.00 1.83 H new ATOM 0 HB3 PRO A 21 3.668 11.294 8.555 1.00 1.83 H new ATOM 0 HG2 PRO A 21 5.360 8.885 8.829 1.00 1.67 H new ATOM 0 HG3 PRO A 21 3.803 9.221 9.558 1.00 1.67 H new ATOM 0 HD2 PRO A 21 4.313 7.505 7.316 1.00 1.43 H new ATOM 0 HD3 PRO A 21 2.745 7.934 7.972 1.00 1.43 H new ATOM 305 N LEU A 22 6.072 9.536 5.660 1.00 1.40 N ATOM 306 CA LEU A 22 7.281 9.487 4.855 1.00 1.41 C ATOM 307 C LEU A 22 6.924 9.746 3.390 1.00 1.48 C ATOM 308 O LEU A 22 7.707 10.344 2.653 1.00 1.71 O ATOM 309 CB LEU A 22 8.024 8.170 5.083 1.00 1.28 C ATOM 310 CG LEU A 22 9.519 8.286 5.387 1.00 0.96 C ATOM 311 CD1 LEU A 22 9.806 7.975 6.857 1.00 1.40 C ATOM 312 CD2 LEU A 22 10.340 7.405 4.443 1.00 2.03 C ATOM 0 H LEU A 22 5.875 8.685 6.187 1.00 1.40 H new ATOM 0 HA LEU A 22 7.973 10.273 5.159 1.00 1.41 H new ATOM 0 HB2 LEU A 22 7.545 7.644 5.909 1.00 1.28 H new ATOM 0 HB3 LEU A 22 7.901 7.548 4.196 1.00 1.28 H new ATOM 0 HG LEU A 22 9.824 9.318 5.212 1.00 0.96 H new ATOM 0 HD11 LEU A 22 10.876 8.065 7.046 1.00 1.40 H new ATOM 0 HD12 LEU A 22 9.266 8.679 7.490 1.00 1.40 H new ATOM 0 HD13 LEU A 22 9.481 6.960 7.084 1.00 1.40 H new ATOM 0 HD21 LEU A 22 11.399 7.506 4.680 1.00 2.03 H new ATOM 0 HD22 LEU A 22 10.039 6.364 4.563 1.00 2.03 H new ATOM 0 HD23 LEU A 22 10.168 7.716 3.413 1.00 2.03 H new ATOM 324 N ASP A 23 5.742 9.284 3.011 1.00 1.83 N ATOM 325 CA ASP A 23 5.272 9.457 1.647 1.00 2.04 C ATOM 326 C ASP A 23 6.065 8.537 0.718 1.00 1.93 C ATOM 327 O ASP A 23 6.798 9.007 -0.151 1.00 2.58 O ATOM 328 CB ASP A 23 5.477 10.898 1.174 1.00 2.86 C ATOM 329 CG ASP A 23 4.636 11.306 -0.037 1.00 3.34 C ATOM 330 OD1 ASP A 23 3.402 11.123 0.041 1.00 4.41 O ATOM 331 OD2 ASP A 23 5.245 11.792 -1.015 1.00 3.37 O ATOM 0 H ASP A 23 5.095 8.790 3.625 1.00 1.83 H new ATOM 0 HA ASP A 23 4.209 9.216 1.623 1.00 2.04 H new ATOM 0 HB2 ASP A 23 5.249 11.572 2.000 1.00 2.86 H new ATOM 0 HB3 ASP A 23 6.530 11.038 0.930 1.00 2.86 H new ATOM 336 N VAL A 24 5.891 7.241 0.931 1.00 1.37 N ATOM 337 CA VAL A 24 6.582 6.249 0.123 1.00 1.71 C ATOM 338 C VAL A 24 5.564 5.503 -0.741 1.00 1.57 C ATOM 339 O VAL A 24 5.773 5.325 -1.939 1.00 2.16 O ATOM 340 CB VAL A 24 7.401 5.320 1.022 1.00 1.84 C ATOM 341 CG1 VAL A 24 6.487 4.442 1.879 1.00 2.10 C ATOM 342 CG2 VAL A 24 8.364 4.467 0.195 1.00 2.58 C ATOM 0 H VAL A 24 5.281 6.854 1.652 1.00 1.37 H new ATOM 0 HA VAL A 24 7.289 6.731 -0.552 1.00 1.71 H new ATOM 0 HB VAL A 24 7.995 5.940 1.693 1.00 1.84 H new ATOM 0 HG11 VAL A 24 7.094 3.791 2.509 1.00 2.10 H new ATOM 0 HG12 VAL A 24 5.860 5.074 2.508 1.00 2.10 H new ATOM 0 HG13 VAL A 24 5.855 3.834 1.232 1.00 2.10 H new ATOM 0 HG21 VAL A 24 8.934 3.816 0.858 1.00 2.58 H new ATOM 0 HG22 VAL A 24 7.798 3.860 -0.511 1.00 2.58 H new ATOM 0 HG23 VAL A 24 9.048 5.116 -0.352 1.00 2.58 H new ATOM 352 N LEU A 25 4.484 5.086 -0.097 1.00 1.17 N ATOM 353 CA LEU A 25 3.432 4.362 -0.792 1.00 0.98 C ATOM 354 C LEU A 25 3.055 5.118 -2.067 1.00 0.87 C ATOM 355 O LEU A 25 2.367 6.136 -2.009 1.00 0.93 O ATOM 356 CB LEU A 25 2.249 4.107 0.144 1.00 0.89 C ATOM 357 CG LEU A 25 2.443 3.002 1.185 1.00 0.82 C ATOM 358 CD1 LEU A 25 2.807 3.592 2.549 1.00 1.02 C ATOM 359 CD2 LEU A 25 1.212 2.098 1.261 1.00 0.95 C ATOM 0 H LEU A 25 4.314 5.235 0.898 1.00 1.17 H new ATOM 0 HA LEU A 25 3.785 3.377 -1.098 1.00 0.98 H new ATOM 0 HB2 LEU A 25 2.019 5.035 0.667 1.00 0.89 H new ATOM 0 HB3 LEU A 25 1.378 3.858 -0.463 1.00 0.89 H new ATOM 0 HG LEU A 25 3.280 2.379 0.870 1.00 0.82 H new ATOM 0 HD11 LEU A 25 2.939 2.786 3.271 1.00 1.02 H new ATOM 0 HD12 LEU A 25 3.734 4.159 2.464 1.00 1.02 H new ATOM 0 HD13 LEU A 25 2.007 4.252 2.885 1.00 1.02 H new ATOM 0 HD21 LEU A 25 1.376 1.322 2.008 1.00 0.95 H new ATOM 0 HD22 LEU A 25 0.341 2.692 1.540 1.00 0.95 H new ATOM 0 HD23 LEU A 25 1.040 1.636 0.289 1.00 0.95 H new ATOM 371 N GLU A 26 3.522 4.592 -3.190 1.00 0.79 N ATOM 372 CA GLU A 26 3.243 5.204 -4.477 1.00 0.74 C ATOM 373 C GLU A 26 2.392 4.268 -5.338 1.00 0.59 C ATOM 374 O GLU A 26 1.857 3.277 -4.840 1.00 0.57 O ATOM 375 CB GLU A 26 4.539 5.583 -5.197 1.00 0.87 C ATOM 376 CG GLU A 26 5.421 6.464 -4.309 1.00 0.99 C ATOM 377 CD GLU A 26 5.823 7.748 -5.036 1.00 1.42 C ATOM 378 OE1 GLU A 26 5.039 8.718 -4.950 1.00 2.19 O ATOM 379 OE2 GLU A 26 6.905 7.731 -5.662 1.00 2.22 O ATOM 0 H GLU A 26 4.092 3.748 -3.235 1.00 0.79 H new ATOM 0 HA GLU A 26 2.679 6.121 -4.305 1.00 0.74 H new ATOM 0 HB2 GLU A 26 5.083 4.680 -5.474 1.00 0.87 H new ATOM 0 HB3 GLU A 26 4.305 6.111 -6.121 1.00 0.87 H new ATOM 0 HG2 GLU A 26 4.886 6.713 -3.392 1.00 0.99 H new ATOM 0 HG3 GLU A 26 6.315 5.913 -4.017 1.00 0.99 H new ATOM 386 N MET A 27 2.295 4.612 -6.613 1.00 0.59 N ATOM 387 CA MET A 27 1.518 3.815 -7.547 1.00 0.50 C ATOM 388 C MET A 27 2.406 2.801 -8.272 1.00 0.52 C ATOM 389 O MET A 27 3.484 3.147 -8.753 1.00 0.68 O ATOM 390 CB MET A 27 0.850 4.734 -8.571 1.00 0.61 C ATOM 391 CG MET A 27 1.890 5.581 -9.309 1.00 1.13 C ATOM 392 SD MET A 27 1.613 5.489 -11.070 1.00 1.91 S ATOM 393 CE MET A 27 0.858 7.083 -11.348 1.00 3.03 C ATOM 0 H MET A 27 2.742 5.433 -7.022 1.00 0.59 H new ATOM 0 HA MET A 27 0.758 3.270 -6.987 1.00 0.50 H new ATOM 0 HB2 MET A 27 0.287 4.137 -9.288 1.00 0.61 H new ATOM 0 HB3 MET A 27 0.135 5.386 -8.068 1.00 0.61 H new ATOM 0 HG2 MET A 27 1.829 6.617 -8.977 1.00 1.13 H new ATOM 0 HG3 MET A 27 2.894 5.228 -9.071 1.00 1.13 H new ATOM 0 HE1 MET A 27 0.619 7.193 -12.406 1.00 3.03 H new ATOM 0 HE2 MET A 27 -0.056 7.160 -10.759 1.00 3.03 H new ATOM 0 HE3 MET A 27 1.550 7.870 -11.049 1.00 3.03 H new ATOM 403 N VAL A 28 1.920 1.570 -8.328 1.00 0.41 N ATOM 404 CA VAL A 28 2.656 0.505 -8.987 1.00 0.45 C ATOM 405 C VAL A 28 1.760 -0.154 -10.038 1.00 0.39 C ATOM 406 O VAL A 28 0.556 0.094 -10.075 1.00 0.38 O ATOM 407 CB VAL A 28 3.186 -0.486 -7.947 1.00 0.51 C ATOM 408 CG1 VAL A 28 3.537 0.227 -6.640 1.00 0.62 C ATOM 409 CG2 VAL A 28 2.182 -1.614 -7.703 1.00 0.49 C ATOM 0 H VAL A 28 1.026 1.286 -7.928 1.00 0.41 H new ATOM 0 HA VAL A 28 3.526 0.907 -9.507 1.00 0.45 H new ATOM 0 HB VAL A 28 4.099 -0.930 -8.343 1.00 0.51 H new ATOM 0 HG11 VAL A 28 3.911 -0.499 -5.918 1.00 0.62 H new ATOM 0 HG12 VAL A 28 4.304 0.978 -6.830 1.00 0.62 H new ATOM 0 HG13 VAL A 28 2.647 0.711 -6.239 1.00 0.62 H new ATOM 0 HG21 VAL A 28 2.583 -2.304 -6.960 1.00 0.49 H new ATOM 0 HG22 VAL A 28 1.244 -1.194 -7.339 1.00 0.49 H new ATOM 0 HG23 VAL A 28 2.002 -2.149 -8.635 1.00 0.49 H new ATOM 419 N PRO A 29 2.399 -1.002 -10.887 1.00 0.46 N ATOM 420 CA PRO A 29 1.673 -1.699 -11.936 1.00 0.48 C ATOM 421 C PRO A 29 0.843 -2.847 -11.359 1.00 0.42 C ATOM 422 O PRO A 29 1.393 -3.793 -10.796 1.00 0.46 O ATOM 423 CB PRO A 29 2.741 -2.169 -12.909 1.00 0.61 C ATOM 424 CG PRO A 29 4.052 -2.126 -12.140 1.00 0.67 C ATOM 425 CD PRO A 29 3.823 -1.320 -10.873 1.00 0.60 C ATOM 0 HA PRO A 29 0.947 -1.061 -12.440 1.00 0.48 H new ATOM 0 HB2 PRO A 29 2.529 -3.177 -13.264 1.00 0.61 H new ATOM 0 HB3 PRO A 29 2.781 -1.524 -13.787 1.00 0.61 H new ATOM 0 HG2 PRO A 29 4.384 -3.135 -11.896 1.00 0.67 H new ATOM 0 HG3 PRO A 29 4.835 -1.670 -12.746 1.00 0.67 H new ATOM 0 HD2 PRO A 29 4.092 -1.893 -9.986 1.00 0.60 H new ATOM 0 HD3 PRO A 29 4.431 -0.415 -10.864 1.00 0.60 H new ATOM 433 N TRP A 30 -0.467 -2.726 -11.517 1.00 0.50 N ATOM 434 CA TRP A 30 -1.378 -3.743 -11.019 1.00 0.61 C ATOM 435 C TRP A 30 -2.265 -4.195 -12.181 1.00 0.85 C ATOM 436 O TRP A 30 -1.775 -4.774 -13.150 1.00 1.84 O ATOM 437 CB TRP A 30 -2.179 -3.223 -9.823 1.00 0.52 C ATOM 438 CG TRP A 30 -3.224 -4.209 -9.298 1.00 0.63 C ATOM 439 CD1 TRP A 30 -4.526 -3.989 -9.071 1.00 0.74 C ATOM 440 CD2 TRP A 30 -2.999 -5.589 -8.939 1.00 0.68 C ATOM 441 NE1 TRP A 30 -5.155 -5.121 -8.595 1.00 0.84 N ATOM 442 CE2 TRP A 30 -4.198 -6.125 -8.513 1.00 0.81 C ATOM 443 CE3 TRP A 30 -1.823 -6.358 -8.975 1.00 0.64 C ATOM 444 CZ2 TRP A 30 -4.336 -7.453 -8.088 1.00 0.90 C ATOM 445 CZ3 TRP A 30 -1.978 -7.683 -8.549 1.00 0.75 C ATOM 446 CH2 TRP A 30 -3.177 -8.238 -8.116 1.00 0.87 C ATOM 0 H TRP A 30 -0.919 -1.939 -11.983 1.00 0.50 H new ATOM 0 HA TRP A 30 -0.826 -4.606 -10.647 1.00 0.61 H new ATOM 0 HB2 TRP A 30 -1.489 -2.977 -9.016 1.00 0.52 H new ATOM 0 HB3 TRP A 30 -2.679 -2.297 -10.108 1.00 0.52 H new ATOM 0 HD1 TRP A 30 -5.021 -3.044 -9.239 1.00 0.74 H new ATOM 0 HE1 TRP A 30 -6.141 -5.205 -8.349 1.00 0.84 H new ATOM 0 HE3 TRP A 30 -0.875 -5.959 -9.305 1.00 0.64 H new ATOM 0 HZ2 TRP A 30 -5.285 -7.849 -7.757 1.00 0.90 H new ATOM 0 HZ3 TRP A 30 -1.105 -8.318 -8.557 1.00 0.75 H new ATOM 0 HH2 TRP A 30 -3.214 -9.271 -7.802 1.00 0.87 H new ATOM 457 N ASP A 31 -3.552 -3.914 -12.047 1.00 0.81 N ATOM 458 CA ASP A 31 -4.511 -4.284 -13.073 1.00 0.82 C ATOM 459 C ASP A 31 -5.929 -4.137 -12.518 1.00 0.99 C ATOM 460 O ASP A 31 -6.766 -3.462 -13.114 1.00 2.23 O ATOM 461 CB ASP A 31 -4.320 -5.738 -13.506 1.00 1.04 C ATOM 462 CG ASP A 31 -4.311 -5.967 -15.019 1.00 1.05 C ATOM 463 OD1 ASP A 31 -4.002 -4.993 -15.738 1.00 1.63 O ATOM 464 OD2 ASP A 31 -4.614 -7.112 -15.422 1.00 2.08 O ATOM 0 H ASP A 31 -3.954 -3.434 -11.242 1.00 0.81 H new ATOM 0 HA ASP A 31 -4.356 -3.629 -13.931 1.00 0.82 H new ATOM 0 HB2 ASP A 31 -3.380 -6.104 -13.093 1.00 1.04 H new ATOM 0 HB3 ASP A 31 -5.116 -6.339 -13.068 1.00 1.04 H new ATOM 469 N GLY A 32 -6.154 -4.782 -11.382 1.00 1.27 N ATOM 470 CA GLY A 32 -7.456 -4.732 -10.739 1.00 1.25 C ATOM 471 C GLY A 32 -7.855 -3.291 -10.418 1.00 1.30 C ATOM 472 O GLY A 32 -9.003 -3.023 -10.068 1.00 1.57 O ATOM 0 H GLY A 32 -5.457 -5.342 -10.891 1.00 1.27 H new ATOM 0 HA2 GLY A 32 -8.204 -5.184 -11.390 1.00 1.25 H new ATOM 0 HA3 GLY A 32 -7.435 -5.320 -9.821 1.00 1.25 H new ATOM 476 N CYS A 33 -6.883 -2.399 -10.550 1.00 1.12 N ATOM 477 CA CYS A 33 -7.119 -0.991 -10.279 1.00 1.16 C ATOM 478 C CYS A 33 -7.779 -0.368 -11.511 1.00 1.20 C ATOM 479 O CYS A 33 -7.622 -0.869 -12.623 1.00 1.14 O ATOM 480 CB CYS A 33 -5.828 -0.265 -9.894 1.00 1.12 C ATOM 481 SG CYS A 33 -5.784 0.018 -8.086 1.00 1.77 S ATOM 0 H CYS A 33 -5.932 -2.624 -10.841 1.00 1.12 H new ATOM 0 HA CYS A 33 -7.785 -0.890 -9.422 1.00 1.16 H new ATOM 0 HB2 CYS A 33 -4.964 -0.856 -10.199 1.00 1.12 H new ATOM 0 HB3 CYS A 33 -5.765 0.687 -10.421 1.00 1.12 H new ATOM 0 HG CYS A 33 -4.772 0.779 -7.790 1.00 1.77 H new ATOM 487 N LYS A 34 -8.503 0.715 -11.270 1.00 1.35 N ATOM 488 CA LYS A 34 -9.186 1.412 -12.346 1.00 1.48 C ATOM 489 C LYS A 34 -8.167 1.832 -13.406 1.00 1.37 C ATOM 490 O LYS A 34 -8.507 1.971 -14.580 1.00 1.52 O ATOM 491 CB LYS A 34 -10.012 2.576 -11.792 1.00 1.62 C ATOM 492 CG LYS A 34 -11.428 2.568 -12.373 1.00 1.66 C ATOM 493 CD LYS A 34 -12.153 3.881 -12.066 1.00 2.70 C ATOM 494 CE LYS A 34 -11.960 4.891 -13.198 1.00 2.99 C ATOM 495 NZ LYS A 34 -12.540 6.202 -12.827 1.00 4.36 N ATOM 0 H LYS A 34 -8.631 1.127 -10.346 1.00 1.35 H new ATOM 0 HA LYS A 34 -9.899 0.749 -12.835 1.00 1.48 H new ATOM 0 HB2 LYS A 34 -10.060 2.508 -10.705 1.00 1.62 H new ATOM 0 HB3 LYS A 34 -9.522 3.520 -12.030 1.00 1.62 H new ATOM 0 HG2 LYS A 34 -11.382 2.417 -13.452 1.00 1.66 H new ATOM 0 HG3 LYS A 34 -11.991 1.732 -11.958 1.00 1.66 H new ATOM 0 HD2 LYS A 34 -13.216 3.689 -11.923 1.00 2.70 H new ATOM 0 HD3 LYS A 34 -11.776 4.299 -11.133 1.00 2.70 H new ATOM 0 HE2 LYS A 34 -10.898 5.005 -13.415 1.00 2.99 H new ATOM 0 HE3 LYS A 34 -12.433 4.522 -14.108 1.00 2.99 H new ATOM 0 HZ1 LYS A 34 -12.401 6.876 -13.606 1.00 4.36 H new ATOM 0 HZ2 LYS A 34 -13.558 6.092 -12.642 1.00 4.36 H new ATOM 0 HZ3 LYS A 34 -12.070 6.560 -11.971 1.00 4.36 H new ATOM 509 N ALA A 35 -6.936 2.022 -12.954 1.00 1.15 N ATOM 510 CA ALA A 35 -5.863 2.424 -13.848 1.00 1.10 C ATOM 511 C ALA A 35 -4.796 1.328 -13.883 1.00 0.95 C ATOM 512 O ALA A 35 -3.640 1.592 -14.205 1.00 0.91 O ATOM 513 CB ALA A 35 -5.299 3.772 -13.397 1.00 1.01 C ATOM 0 H ALA A 35 -6.658 1.905 -11.980 1.00 1.15 H new ATOM 0 HA ALA A 35 -6.238 2.552 -14.863 1.00 1.10 H new ATOM 0 HB1 ALA A 35 -4.494 4.073 -14.068 1.00 1.01 H new ATOM 0 HB2 ALA A 35 -6.089 4.523 -13.419 1.00 1.01 H new ATOM 0 HB3 ALA A 35 -4.911 3.683 -12.382 1.00 1.01 H new ATOM 519 N GLY A 36 -5.223 0.119 -13.546 1.00 0.94 N ATOM 520 CA GLY A 36 -4.320 -1.018 -13.533 1.00 0.82 C ATOM 521 C GLY A 36 -3.044 -0.696 -12.753 1.00 0.69 C ATOM 522 O GLY A 36 -1.954 -1.122 -13.133 1.00 0.75 O ATOM 0 H GLY A 36 -6.184 -0.097 -13.280 1.00 0.94 H new ATOM 0 HA2 GLY A 36 -4.818 -1.877 -13.084 1.00 0.82 H new ATOM 0 HA3 GLY A 36 -4.065 -1.296 -14.556 1.00 0.82 H new ATOM 526 N GLN A 37 -3.221 0.053 -11.674 1.00 0.54 N ATOM 527 CA GLN A 37 -2.098 0.437 -10.836 1.00 0.43 C ATOM 528 C GLN A 37 -2.511 0.441 -9.363 1.00 0.37 C ATOM 529 O GLN A 37 -3.416 1.176 -8.970 1.00 0.41 O ATOM 530 CB GLN A 37 -1.544 1.801 -11.253 1.00 0.50 C ATOM 531 CG GLN A 37 -2.649 2.858 -11.274 1.00 0.57 C ATOM 532 CD GLN A 37 -2.413 3.918 -10.197 1.00 0.55 C ATOM 533 OE1 GLN A 37 -1.597 4.816 -10.339 1.00 0.67 O ATOM 534 NE2 GLN A 37 -3.169 3.767 -9.114 1.00 0.49 N ATOM 0 H GLN A 37 -4.126 0.404 -11.361 1.00 0.54 H new ATOM 0 HA GLN A 37 -1.304 -0.298 -10.968 1.00 0.43 H new ATOM 0 HB2 GLN A 37 -0.758 2.105 -10.562 1.00 0.50 H new ATOM 0 HB3 GLN A 37 -1.089 1.726 -12.240 1.00 0.50 H new ATOM 0 HG2 GLN A 37 -2.685 3.332 -12.255 1.00 0.57 H new ATOM 0 HG3 GLN A 37 -3.616 2.381 -11.115 1.00 0.57 H new ATOM 0 HE21 GLN A 37 -3.832 2.994 -9.059 1.00 0.49 H new ATOM 0 HE22 GLN A 37 -3.086 4.424 -8.338 1.00 0.49 H new ATOM 543 N ILE A 38 -1.829 -0.389 -8.588 1.00 0.32 N ATOM 544 CA ILE A 38 -2.114 -0.492 -7.167 1.00 0.36 C ATOM 545 C ILE A 38 -1.141 0.398 -6.391 1.00 0.35 C ATOM 546 O ILE A 38 0.031 0.504 -6.751 1.00 0.42 O ATOM 547 CB ILE A 38 -2.099 -1.955 -6.722 1.00 0.48 C ATOM 548 CG1 ILE A 38 -2.920 -2.147 -5.445 1.00 0.78 C ATOM 549 CG2 ILE A 38 -0.665 -2.465 -6.563 1.00 0.51 C ATOM 550 CD1 ILE A 38 -4.251 -2.839 -5.748 1.00 0.87 C ATOM 0 H ILE A 38 -1.079 -0.997 -8.917 1.00 0.32 H new ATOM 0 HA ILE A 38 -3.119 -0.129 -6.952 1.00 0.36 H new ATOM 0 HB ILE A 38 -2.569 -2.554 -7.501 1.00 0.48 H new ATOM 0 HG12 ILE A 38 -2.352 -2.741 -4.729 1.00 0.78 H new ATOM 0 HG13 ILE A 38 -3.107 -1.179 -4.979 1.00 0.78 H new ATOM 0 HG21 ILE A 38 -0.683 -3.508 -6.246 1.00 0.51 H new ATOM 0 HG22 ILE A 38 -0.142 -2.384 -7.516 1.00 0.51 H new ATOM 0 HG23 ILE A 38 -0.147 -1.867 -5.814 1.00 0.51 H new ATOM 0 HD11 ILE A 38 -4.815 -2.963 -4.824 1.00 0.87 H new ATOM 0 HD12 ILE A 38 -4.827 -2.231 -6.445 1.00 0.87 H new ATOM 0 HD13 ILE A 38 -4.060 -3.816 -6.191 1.00 0.87 H new ATOM 562 N ALA A 39 -1.661 1.014 -5.340 1.00 0.39 N ATOM 563 CA ALA A 39 -0.853 1.891 -4.510 1.00 0.44 C ATOM 564 C ALA A 39 0.022 1.045 -3.583 1.00 0.57 C ATOM 565 O ALA A 39 -0.472 0.459 -2.621 1.00 0.66 O ATOM 566 CB ALA A 39 -1.765 2.848 -3.739 1.00 0.47 C ATOM 0 H ALA A 39 -2.633 0.923 -5.044 1.00 0.39 H new ATOM 0 HA ALA A 39 -0.190 2.498 -5.126 1.00 0.44 H new ATOM 0 HB1 ALA A 39 -1.159 3.506 -3.116 1.00 0.47 H new ATOM 0 HB2 ALA A 39 -2.343 3.446 -4.443 1.00 0.47 H new ATOM 0 HB3 ALA A 39 -2.444 2.274 -3.108 1.00 0.47 H new ATOM 572 N SER A 40 1.307 1.009 -3.904 1.00 0.65 N ATOM 573 CA SER A 40 2.255 0.244 -3.113 1.00 0.81 C ATOM 574 C SER A 40 3.623 0.929 -3.129 1.00 0.92 C ATOM 575 O SER A 40 3.780 1.996 -3.722 1.00 0.96 O ATOM 576 CB SER A 40 2.374 -1.191 -3.630 1.00 0.85 C ATOM 577 OG SER A 40 1.215 -1.963 -3.333 1.00 1.03 O ATOM 0 H SER A 40 1.714 1.498 -4.702 1.00 0.65 H new ATOM 0 HA SER A 40 1.888 0.202 -2.087 1.00 0.81 H new ATOM 0 HB2 SER A 40 2.533 -1.176 -4.708 1.00 0.85 H new ATOM 0 HB3 SER A 40 3.249 -1.665 -3.185 1.00 0.85 H new ATOM 0 HG SER A 40 0.535 -1.388 -2.924 1.00 1.03 H new ATOM 583 N SER A 41 4.578 0.289 -2.471 1.00 1.07 N ATOM 584 CA SER A 41 5.928 0.823 -2.402 1.00 1.23 C ATOM 585 C SER A 41 6.916 -0.171 -3.013 1.00 1.07 C ATOM 586 O SER A 41 7.255 -1.177 -2.391 1.00 1.46 O ATOM 587 CB SER A 41 6.320 1.144 -0.958 1.00 1.77 C ATOM 588 OG SER A 41 5.581 2.244 -0.436 1.00 2.73 O ATOM 0 H SER A 41 4.444 -0.595 -1.980 1.00 1.07 H new ATOM 0 HA SER A 41 5.958 1.751 -2.973 1.00 1.23 H new ATOM 0 HB2 SER A 41 6.153 0.266 -0.334 1.00 1.77 H new ATOM 0 HB3 SER A 41 7.386 1.369 -0.913 1.00 1.77 H new ATOM 0 HG SER A 41 5.268 2.029 0.467 1.00 2.73 H new ATOM 594 N PRO A 42 7.364 0.153 -4.256 1.00 1.03 N ATOM 595 CA PRO A 42 8.307 -0.701 -4.957 1.00 1.16 C ATOM 596 C PRO A 42 9.715 -0.557 -4.376 1.00 1.07 C ATOM 597 O PRO A 42 10.363 -1.553 -4.057 1.00 1.53 O ATOM 598 CB PRO A 42 8.219 -0.271 -6.413 1.00 1.59 C ATOM 599 CG PRO A 42 7.582 1.109 -6.402 1.00 1.80 C ATOM 600 CD PRO A 42 6.985 1.336 -5.023 1.00 1.46 C ATOM 0 HA PRO A 42 8.073 -1.760 -4.853 1.00 1.16 H new ATOM 0 HB2 PRO A 42 9.207 -0.241 -6.872 1.00 1.59 H new ATOM 0 HB3 PRO A 42 7.620 -0.973 -6.992 1.00 1.59 H new ATOM 0 HG2 PRO A 42 8.325 1.874 -6.627 1.00 1.80 H new ATOM 0 HG3 PRO A 42 6.810 1.179 -7.168 1.00 1.80 H new ATOM 0 HD2 PRO A 42 7.376 2.246 -4.567 1.00 1.46 H new ATOM 0 HD3 PRO A 42 5.902 1.445 -5.073 1.00 1.46 H new ATOM 608 N ARG A 43 10.146 0.689 -4.254 1.00 1.03 N ATOM 609 CA ARG A 43 11.465 0.976 -3.717 1.00 1.42 C ATOM 610 C ARG A 43 11.373 1.280 -2.219 1.00 1.38 C ATOM 611 O ARG A 43 11.377 2.443 -1.817 1.00 2.37 O ATOM 612 CB ARG A 43 12.105 2.167 -4.433 1.00 1.79 C ATOM 613 CG ARG A 43 11.933 2.052 -5.949 1.00 1.88 C ATOM 614 CD ARG A 43 12.949 1.074 -6.544 1.00 1.63 C ATOM 615 NE ARG A 43 12.286 -0.207 -6.874 1.00 1.81 N ATOM 616 CZ ARG A 43 11.437 -0.370 -7.899 1.00 2.55 C ATOM 617 NH1 ARG A 43 11.144 0.665 -8.698 1.00 3.52 N ATOM 618 NH2 ARG A 43 10.883 -1.569 -8.124 1.00 3.03 N ATOM 0 H ARG A 43 9.605 1.512 -4.518 1.00 1.03 H new ATOM 0 HA ARG A 43 12.086 0.095 -3.876 1.00 1.42 H new ATOM 0 HB2 ARG A 43 11.652 3.094 -4.081 1.00 1.79 H new ATOM 0 HB3 ARG A 43 13.166 2.217 -4.186 1.00 1.79 H new ATOM 0 HG2 ARG A 43 10.922 1.716 -6.179 1.00 1.88 H new ATOM 0 HG3 ARG A 43 12.055 3.033 -6.408 1.00 1.88 H new ATOM 0 HD2 ARG A 43 13.397 1.503 -7.441 1.00 1.63 H new ATOM 0 HD3 ARG A 43 13.759 0.902 -5.835 1.00 1.63 H new ATOM 0 HE ARG A 43 12.487 -1.016 -6.286 1.00 1.81 H new ATOM 0 HH11 ARG A 43 11.567 1.577 -8.527 1.00 3.52 H new ATOM 0 HH12 ARG A 43 10.498 0.541 -9.478 1.00 3.52 H new ATOM 0 HH21 ARG A 43 11.107 -2.357 -7.516 1.00 3.03 H new ATOM 0 HH22 ARG A 43 10.237 -1.694 -8.903 1.00 3.03 H new ATOM 632 N THR A 44 11.292 0.215 -1.436 1.00 0.92 N ATOM 633 CA THR A 44 11.200 0.352 0.008 1.00 0.81 C ATOM 634 C THR A 44 12.597 0.431 0.627 1.00 0.94 C ATOM 635 O THR A 44 12.785 0.073 1.788 1.00 1.04 O ATOM 636 CB THR A 44 10.363 -0.811 0.541 1.00 0.79 C ATOM 637 OG1 THR A 44 9.117 -0.685 -0.140 1.00 1.01 O ATOM 638 CG2 THR A 44 9.999 -0.643 2.018 1.00 0.86 C ATOM 0 H THR A 44 11.288 -0.747 -1.774 1.00 0.92 H new ATOM 0 HA THR A 44 10.704 1.282 0.286 1.00 0.81 H new ATOM 0 HB THR A 44 10.912 -1.743 0.406 1.00 0.79 H new ATOM 0 HG1 THR A 44 9.164 -1.156 -0.998 1.00 1.01 H new ATOM 0 HG21 THR A 44 9.405 -1.496 2.346 1.00 0.86 H new ATOM 0 HG22 THR A 44 10.910 -0.586 2.613 1.00 0.86 H new ATOM 0 HG23 THR A 44 9.422 0.273 2.149 1.00 0.86 H new ATOM 646 N GLU A 45 13.539 0.900 -0.177 1.00 1.16 N ATOM 647 CA GLU A 45 14.913 1.030 0.277 1.00 1.47 C ATOM 648 C GLU A 45 14.965 1.789 1.604 1.00 1.63 C ATOM 649 O GLU A 45 15.934 1.675 2.352 1.00 1.83 O ATOM 650 CB GLU A 45 15.779 1.716 -0.781 1.00 1.75 C ATOM 651 CG GLU A 45 15.450 3.207 -0.875 1.00 2.05 C ATOM 652 CD GLU A 45 16.516 3.955 -1.680 1.00 2.47 C ATOM 653 OE1 GLU A 45 16.402 3.940 -2.924 1.00 2.49 O ATOM 654 OE2 GLU A 45 17.421 4.523 -1.031 1.00 3.57 O ATOM 0 H GLU A 45 13.378 1.195 -1.140 1.00 1.16 H new ATOM 0 HA GLU A 45 15.317 0.030 0.437 1.00 1.47 H new ATOM 0 HB2 GLU A 45 16.833 1.587 -0.533 1.00 1.75 H new ATOM 0 HB3 GLU A 45 15.619 1.243 -1.750 1.00 1.75 H new ATOM 0 HG2 GLU A 45 14.475 3.339 -1.345 1.00 2.05 H new ATOM 0 HG3 GLU A 45 15.381 3.632 0.127 1.00 2.05 H new ATOM 661 N ASP A 46 13.908 2.548 1.855 1.00 1.60 N ATOM 662 CA ASP A 46 13.821 3.327 3.080 1.00 1.81 C ATOM 663 C ASP A 46 12.348 3.522 3.451 1.00 1.00 C ATOM 664 O ASP A 46 11.722 4.494 3.030 1.00 1.81 O ATOM 665 CB ASP A 46 14.449 4.711 2.898 1.00 2.72 C ATOM 666 CG ASP A 46 15.950 4.780 3.185 1.00 3.75 C ATOM 667 OD1 ASP A 46 16.306 4.661 4.377 1.00 4.72 O ATOM 668 OD2 ASP A 46 16.708 4.952 2.205 1.00 4.10 O ATOM 0 H ASP A 46 13.105 2.640 1.232 1.00 1.60 H new ATOM 0 HA ASP A 46 14.356 2.788 3.862 1.00 1.81 H new ATOM 0 HB2 ASP A 46 14.274 5.042 1.874 1.00 2.72 H new ATOM 0 HB3 ASP A 46 13.936 5.416 3.552 1.00 2.72 H new ATOM 673 N CYS A 47 11.839 2.581 4.233 1.00 1.59 N ATOM 674 CA CYS A 47 10.454 2.637 4.666 1.00 1.39 C ATOM 675 C CYS A 47 10.200 1.467 5.617 1.00 2.28 C ATOM 676 O CYS A 47 11.017 0.553 5.714 1.00 2.22 O ATOM 677 CB CYS A 47 9.490 2.626 3.477 1.00 1.47 C ATOM 678 SG CYS A 47 7.874 1.834 3.808 1.00 2.44 S ATOM 0 H CYS A 47 12.361 1.776 4.578 1.00 1.59 H new ATOM 0 HA CYS A 47 10.271 3.575 5.190 1.00 1.39 H new ATOM 0 HB2 CYS A 47 9.317 3.654 3.158 1.00 1.47 H new ATOM 0 HB3 CYS A 47 9.968 2.110 2.644 1.00 1.47 H new ATOM 0 HG CYS A 47 7.197 1.750 2.701 1.00 2.44 H new ATOM 683 N VAL A 48 9.064 1.534 6.296 1.00 3.38 N ATOM 684 CA VAL A 48 8.693 0.490 7.237 1.00 4.50 C ATOM 685 C VAL A 48 9.214 0.856 8.628 1.00 3.00 C ATOM 686 O VAL A 48 8.639 0.450 9.638 1.00 4.00 O ATOM 687 CB VAL A 48 9.202 -0.865 6.744 1.00 6.54 C ATOM 688 CG1 VAL A 48 10.521 -1.237 7.426 1.00 6.69 C ATOM 689 CG2 VAL A 48 8.150 -1.956 6.953 1.00 8.50 C ATOM 0 H VAL A 48 8.389 2.294 6.214 1.00 3.38 H new ATOM 0 HA VAL A 48 7.608 0.407 7.308 1.00 4.50 H new ATOM 0 HB VAL A 48 9.390 -0.782 5.674 1.00 6.54 H new ATOM 0 HG11 VAL A 48 10.861 -2.205 7.057 1.00 6.69 H new ATOM 0 HG12 VAL A 48 11.272 -0.480 7.203 1.00 6.69 H new ATOM 0 HG13 VAL A 48 10.370 -1.292 8.504 1.00 6.69 H new ATOM 0 HG21 VAL A 48 8.538 -2.909 6.594 1.00 8.50 H new ATOM 0 HG22 VAL A 48 7.915 -2.037 8.014 1.00 8.50 H new ATOM 0 HG23 VAL A 48 7.246 -1.701 6.400 1.00 8.50 H new ATOM 699 N GLY A 49 10.299 1.617 8.638 1.00 1.46 N ATOM 700 CA GLY A 49 10.904 2.042 9.889 1.00 2.24 C ATOM 701 C GLY A 49 9.938 2.906 10.700 1.00 1.63 C ATOM 702 O GLY A 49 10.199 3.211 11.863 1.00 1.62 O ATOM 0 H GLY A 49 10.775 1.950 7.799 1.00 1.46 H new ATOM 0 HA2 GLY A 49 11.193 1.168 10.473 1.00 2.24 H new ATOM 0 HA3 GLY A 49 11.815 2.604 9.684 1.00 2.24 H new ATOM 706 N CYS A 50 8.842 3.279 10.055 1.00 1.40 N ATOM 707 CA CYS A 50 7.836 4.102 10.702 1.00 1.23 C ATOM 708 C CYS A 50 6.492 3.377 10.615 1.00 1.88 C ATOM 709 O CYS A 50 6.002 3.100 9.521 1.00 2.89 O ATOM 710 CB CYS A 50 7.769 5.502 10.087 1.00 0.97 C ATOM 711 SG CYS A 50 6.255 5.844 9.120 1.00 1.04 S ATOM 0 H CYS A 50 8.629 3.026 9.090 1.00 1.40 H new ATOM 0 HA CYS A 50 8.102 4.248 11.749 1.00 1.23 H new ATOM 0 HB2 CYS A 50 7.846 6.239 10.887 1.00 0.97 H new ATOM 0 HB3 CYS A 50 8.635 5.641 9.440 1.00 0.97 H new ATOM 0 HG CYS A 50 5.647 4.726 8.856 1.00 1.04 H new ATOM 716 N LYS A 51 5.934 3.088 11.782 1.00 2.03 N ATOM 717 CA LYS A 51 4.656 2.400 11.851 1.00 2.60 C ATOM 718 C LYS A 51 3.525 3.430 11.836 1.00 1.89 C ATOM 719 O LYS A 51 2.802 3.577 12.820 1.00 2.59 O ATOM 720 CB LYS A 51 4.618 1.461 13.058 1.00 3.75 C ATOM 721 CG LYS A 51 4.688 2.250 14.368 1.00 3.70 C ATOM 722 CD LYS A 51 5.731 1.651 15.314 1.00 5.02 C ATOM 723 CE LYS A 51 6.040 2.607 16.467 1.00 5.41 C ATOM 724 NZ LYS A 51 7.421 3.127 16.354 1.00 6.75 N ATOM 0 H LYS A 51 6.344 3.318 12.687 1.00 2.03 H new ATOM 0 HA LYS A 51 4.518 1.763 10.977 1.00 2.60 H new ATOM 0 HB2 LYS A 51 3.703 0.869 13.034 1.00 3.75 H new ATOM 0 HB3 LYS A 51 5.452 0.761 13.006 1.00 3.75 H new ATOM 0 HG2 LYS A 51 4.938 3.290 14.157 1.00 3.70 H new ATOM 0 HG3 LYS A 51 3.711 2.248 14.850 1.00 3.70 H new ATOM 0 HD2 LYS A 51 5.366 0.704 15.711 1.00 5.02 H new ATOM 0 HD3 LYS A 51 6.646 1.434 14.762 1.00 5.02 H new ATOM 0 HE2 LYS A 51 5.332 3.435 16.460 1.00 5.41 H new ATOM 0 HE3 LYS A 51 5.917 2.090 17.419 1.00 5.41 H new ATOM 0 HZ1 LYS A 51 7.614 3.774 17.145 1.00 6.75 H new ATOM 0 HZ2 LYS A 51 8.094 2.335 16.383 1.00 6.75 H new ATOM 0 HZ3 LYS A 51 7.527 3.638 15.454 1.00 6.75 H new ATOM 738 N ARG A 52 3.409 4.117 10.710 1.00 1.24 N ATOM 739 CA ARG A 52 2.377 5.129 10.554 1.00 1.16 C ATOM 740 C ARG A 52 1.254 4.610 9.653 1.00 1.05 C ATOM 741 O ARG A 52 0.079 4.706 10.003 1.00 2.02 O ATOM 742 CB ARG A 52 2.952 6.413 9.951 1.00 1.90 C ATOM 743 CG ARG A 52 3.879 7.118 10.944 1.00 2.94 C ATOM 744 CD ARG A 52 3.151 8.253 11.665 1.00 3.04 C ATOM 745 NE ARG A 52 2.843 7.854 13.056 1.00 3.57 N ATOM 746 CZ ARG A 52 2.098 8.582 13.899 1.00 4.00 C ATOM 747 NH1 ARG A 52 1.579 9.750 13.497 1.00 4.32 N ATOM 748 NH2 ARG A 52 1.873 8.141 15.145 1.00 4.77 N ATOM 0 H ARG A 52 4.012 3.993 9.897 1.00 1.24 H new ATOM 0 HA ARG A 52 1.979 5.351 11.544 1.00 1.16 H new ATOM 0 HB2 ARG A 52 3.502 6.177 9.040 1.00 1.90 H new ATOM 0 HB3 ARG A 52 2.139 7.082 9.669 1.00 1.90 H new ATOM 0 HG2 ARG A 52 4.250 6.398 11.674 1.00 2.94 H new ATOM 0 HG3 ARG A 52 4.747 7.515 10.417 1.00 2.94 H new ATOM 0 HD2 ARG A 52 3.769 9.151 11.664 1.00 3.04 H new ATOM 0 HD3 ARG A 52 2.230 8.499 11.136 1.00 3.04 H new ATOM 0 HE ARG A 52 3.221 6.969 13.395 1.00 3.57 H new ATOM 0 HH11 ARG A 52 1.751 10.085 12.549 1.00 4.32 H new ATOM 0 HH12 ARG A 52 1.012 10.304 14.139 1.00 4.32 H new ATOM 0 HH21 ARG A 52 2.269 7.252 15.451 1.00 4.77 H new ATOM 0 HH22 ARG A 52 1.306 8.695 15.787 1.00 4.77 H new ATOM 762 N CYS A 53 1.657 4.071 8.512 1.00 1.05 N ATOM 763 CA CYS A 53 0.699 3.536 7.559 1.00 0.80 C ATOM 764 C CYS A 53 -0.360 2.748 8.333 1.00 1.01 C ATOM 765 O CYS A 53 -1.503 3.188 8.450 1.00 2.36 O ATOM 766 CB CYS A 53 1.382 2.678 6.491 1.00 0.63 C ATOM 767 SG CYS A 53 2.791 1.678 7.096 1.00 0.80 S ATOM 0 H CYS A 53 2.633 3.993 8.226 1.00 1.05 H new ATOM 0 HA CYS A 53 0.221 4.355 7.022 1.00 0.80 H new ATOM 0 HB2 CYS A 53 0.641 2.009 6.054 1.00 0.63 H new ATOM 0 HB3 CYS A 53 1.734 3.330 5.691 1.00 0.63 H new ATOM 0 HG CYS A 53 3.330 1.041 6.100 1.00 0.80 H new ATOM 772 N GLU A 54 0.057 1.598 8.840 1.00 1.33 N ATOM 773 CA GLU A 54 -0.842 0.746 9.600 1.00 1.32 C ATOM 774 C GLU A 54 -2.245 0.778 8.991 1.00 1.32 C ATOM 775 O GLU A 54 -3.234 0.914 9.710 1.00 1.63 O ATOM 776 CB GLU A 54 -0.873 1.156 11.074 1.00 1.51 C ATOM 777 CG GLU A 54 -0.266 0.067 11.959 1.00 2.56 C ATOM 778 CD GLU A 54 -0.352 0.452 13.438 1.00 2.85 C ATOM 779 OE1 GLU A 54 -1.482 0.407 13.972 1.00 2.90 O ATOM 780 OE2 GLU A 54 0.714 0.782 14.001 1.00 3.96 O ATOM 0 H GLU A 54 1.005 1.236 8.740 1.00 1.33 H new ATOM 0 HA GLU A 54 -0.469 -0.277 9.551 1.00 1.32 H new ATOM 0 HB2 GLU A 54 -0.322 2.087 11.208 1.00 1.51 H new ATOM 0 HB3 GLU A 54 -1.901 1.347 11.380 1.00 1.51 H new ATOM 0 HG2 GLU A 54 -0.789 -0.875 11.794 1.00 2.56 H new ATOM 0 HG3 GLU A 54 0.776 -0.094 11.681 1.00 2.56 H new ATOM 787 N THR A 55 -2.287 0.652 7.673 1.00 1.23 N ATOM 788 CA THR A 55 -3.553 0.666 6.959 1.00 1.27 C ATOM 789 C THR A 55 -3.581 -0.441 5.904 1.00 1.32 C ATOM 790 O THR A 55 -4.125 -1.517 6.142 1.00 2.42 O ATOM 791 CB THR A 55 -3.753 2.067 6.378 1.00 1.63 C ATOM 792 OG1 THR A 55 -2.502 2.370 5.765 1.00 3.52 O ATOM 793 CG2 THR A 55 -3.904 3.135 7.463 1.00 1.28 C ATOM 0 H THR A 55 -1.465 0.540 7.080 1.00 1.23 H new ATOM 0 HA THR A 55 -4.388 0.455 7.628 1.00 1.27 H new ATOM 0 HB THR A 55 -4.636 2.072 5.738 1.00 1.63 H new ATOM 0 HG1 THR A 55 -2.350 3.338 5.792 1.00 3.52 H new ATOM 0 HG21 THR A 55 -4.043 4.110 6.997 1.00 1.28 H new ATOM 0 HG22 THR A 55 -4.769 2.903 8.084 1.00 1.28 H new ATOM 0 HG23 THR A 55 -3.007 3.154 8.082 1.00 1.28 H new ATOM 801 N ALA A 56 -2.988 -0.136 4.758 1.00 1.40 N ATOM 802 CA ALA A 56 -2.939 -1.091 3.664 1.00 1.32 C ATOM 803 C ALA A 56 -4.348 -1.291 3.103 1.00 1.37 C ATOM 804 O ALA A 56 -4.618 -0.942 1.955 1.00 2.50 O ATOM 805 CB ALA A 56 -2.317 -2.400 4.156 1.00 1.29 C ATOM 0 H ALA A 56 -2.538 0.759 4.564 1.00 1.40 H new ATOM 0 HA ALA A 56 -2.312 -0.715 2.855 1.00 1.32 H new ATOM 0 HB1 ALA A 56 -2.280 -3.116 3.335 1.00 1.29 H new ATOM 0 HB2 ALA A 56 -1.306 -2.209 4.517 1.00 1.29 H new ATOM 0 HB3 ALA A 56 -2.921 -2.808 4.967 1.00 1.29 H new ATOM 811 N CYS A 57 -5.210 -1.852 3.939 1.00 0.72 N ATOM 812 CA CYS A 57 -6.584 -2.101 3.541 1.00 0.68 C ATOM 813 C CYS A 57 -7.272 -2.890 4.657 1.00 0.91 C ATOM 814 O CYS A 57 -6.610 -3.563 5.445 1.00 1.19 O ATOM 815 CB CYS A 57 -6.661 -2.830 2.197 1.00 0.58 C ATOM 816 SG CYS A 57 -7.664 -1.985 0.922 1.00 0.69 S ATOM 0 H CYS A 57 -4.983 -2.141 4.890 1.00 0.72 H new ATOM 0 HA CYS A 57 -7.100 -1.152 3.396 1.00 0.68 H new ATOM 0 HB2 CYS A 57 -5.649 -2.964 1.814 1.00 0.58 H new ATOM 0 HB3 CYS A 57 -7.073 -3.825 2.363 1.00 0.58 H new ATOM 0 HG CYS A 57 -7.657 -2.688 -0.172 1.00 0.69 H new ATOM 821 N PRO A 58 -8.627 -2.778 4.689 1.00 1.18 N ATOM 822 CA PRO A 58 -9.412 -3.472 5.695 1.00 1.46 C ATOM 823 C PRO A 58 -9.508 -4.967 5.381 1.00 1.32 C ATOM 824 O PRO A 58 -10.605 -5.516 5.294 1.00 2.20 O ATOM 825 CB PRO A 58 -10.763 -2.776 5.689 1.00 2.03 C ATOM 826 CG PRO A 58 -10.842 -2.029 4.368 1.00 2.14 C ATOM 827 CD PRO A 58 -9.445 -1.991 3.771 1.00 1.57 C ATOM 0 HA PRO A 58 -8.960 -3.427 6.686 1.00 1.46 H new ATOM 0 HB2 PRO A 58 -11.575 -3.498 5.778 1.00 2.03 H new ATOM 0 HB3 PRO A 58 -10.853 -2.090 6.531 1.00 2.03 H new ATOM 0 HG2 PRO A 58 -11.534 -2.527 3.689 1.00 2.14 H new ATOM 0 HG3 PRO A 58 -11.219 -1.018 4.523 1.00 2.14 H new ATOM 0 HD2 PRO A 58 -9.432 -2.415 2.767 1.00 1.57 H new ATOM 0 HD3 PRO A 58 -9.077 -0.968 3.690 1.00 1.57 H new ATOM 835 N THR A 59 -8.346 -5.581 5.220 1.00 1.57 N ATOM 836 CA THR A 59 -8.285 -7.001 4.917 1.00 1.64 C ATOM 837 C THR A 59 -8.975 -7.292 3.583 1.00 1.53 C ATOM 838 O THR A 59 -9.120 -6.400 2.747 1.00 2.92 O ATOM 839 CB THR A 59 -8.896 -7.761 6.095 1.00 2.01 C ATOM 840 OG1 THR A 59 -8.453 -7.040 7.241 1.00 2.61 O ATOM 841 CG2 THR A 59 -8.285 -9.153 6.272 1.00 2.79 C ATOM 0 H THR A 59 -7.438 -5.121 5.294 1.00 1.57 H new ATOM 0 HA THR A 59 -7.255 -7.336 4.794 1.00 1.64 H new ATOM 0 HB THR A 59 -9.972 -7.852 5.950 1.00 2.01 H new ATOM 0 HG1 THR A 59 -8.806 -7.464 8.051 1.00 2.61 H new ATOM 0 HG21 THR A 59 -8.753 -9.651 7.121 1.00 2.79 H new ATOM 0 HG22 THR A 59 -8.452 -9.741 5.370 1.00 2.79 H new ATOM 0 HG23 THR A 59 -7.214 -9.060 6.451 1.00 2.79 H new ATOM 849 N ASP A 60 -9.382 -8.542 3.424 1.00 1.44 N ATOM 850 CA ASP A 60 -10.054 -8.962 2.205 1.00 1.52 C ATOM 851 C ASP A 60 -9.007 -9.303 1.143 1.00 1.19 C ATOM 852 O ASP A 60 -9.107 -10.333 0.477 1.00 1.48 O ATOM 853 CB ASP A 60 -10.940 -7.844 1.653 1.00 1.70 C ATOM 854 CG ASP A 60 -12.264 -8.311 1.043 1.00 2.49 C ATOM 855 OD1 ASP A 60 -12.306 -9.480 0.605 1.00 3.58 O ATOM 856 OD2 ASP A 60 -13.204 -7.486 1.029 1.00 2.78 O ATOM 0 H ASP A 60 -9.260 -9.279 4.119 1.00 1.44 H new ATOM 0 HA ASP A 60 -10.671 -9.829 2.441 1.00 1.52 H new ATOM 0 HB2 ASP A 60 -11.156 -7.141 2.457 1.00 1.70 H new ATOM 0 HB3 ASP A 60 -10.380 -7.298 0.894 1.00 1.70 H new ATOM 861 N PHE A 61 -8.027 -8.422 1.019 1.00 0.95 N ATOM 862 CA PHE A 61 -6.962 -8.618 0.049 1.00 1.20 C ATOM 863 C PHE A 61 -5.717 -9.207 0.713 1.00 1.43 C ATOM 864 O PHE A 61 -5.250 -10.278 0.327 1.00 2.13 O ATOM 865 CB PHE A 61 -6.618 -7.241 -0.521 1.00 1.18 C ATOM 866 CG PHE A 61 -6.998 -7.063 -1.993 1.00 1.42 C ATOM 867 CD1 PHE A 61 -6.231 -7.628 -2.966 1.00 2.17 C ATOM 868 CD2 PHE A 61 -8.100 -6.341 -2.329 1.00 2.25 C ATOM 869 CE1 PHE A 61 -6.583 -7.465 -4.331 1.00 2.48 C ATOM 870 CE2 PHE A 61 -8.452 -6.177 -3.695 1.00 2.54 C ATOM 871 CZ PHE A 61 -7.686 -6.742 -4.667 1.00 2.20 C ATOM 0 H PHE A 61 -7.947 -7.570 1.574 1.00 0.95 H new ATOM 0 HA PHE A 61 -7.289 -9.310 -0.727 1.00 1.20 H new ATOM 0 HB2 PHE A 61 -7.125 -6.478 0.069 1.00 1.18 H new ATOM 0 HB3 PHE A 61 -5.547 -7.070 -0.410 1.00 1.18 H new ATOM 0 HD1 PHE A 61 -5.355 -8.200 -2.699 1.00 2.17 H new ATOM 0 HD2 PHE A 61 -8.708 -5.892 -1.557 1.00 2.25 H new ATOM 0 HE1 PHE A 61 -5.976 -7.914 -5.103 1.00 2.48 H new ATOM 0 HE2 PHE A 61 -9.328 -5.604 -3.962 1.00 2.54 H new ATOM 0 HZ PHE A 61 -7.953 -6.617 -5.706 1.00 2.20 H new ATOM 881 N LEU A 62 -5.214 -8.483 1.703 1.00 1.06 N ATOM 882 CA LEU A 62 -4.032 -8.921 2.425 1.00 1.37 C ATOM 883 C LEU A 62 -4.352 -10.211 3.184 1.00 1.40 C ATOM 884 O LEU A 62 -5.382 -10.304 3.849 1.00 1.70 O ATOM 885 CB LEU A 62 -3.502 -7.797 3.317 1.00 1.68 C ATOM 886 CG LEU A 62 -3.138 -6.491 2.606 1.00 2.22 C ATOM 887 CD1 LEU A 62 -3.626 -5.280 3.403 1.00 2.72 C ATOM 888 CD2 LEU A 62 -1.637 -6.423 2.320 1.00 3.21 C ATOM 0 H LEU A 62 -5.604 -7.596 2.022 1.00 1.06 H new ATOM 0 HA LEU A 62 -3.225 -9.152 1.730 1.00 1.37 H new ATOM 0 HB2 LEU A 62 -4.253 -7.577 4.076 1.00 1.68 H new ATOM 0 HB3 LEU A 62 -2.618 -8.161 3.840 1.00 1.68 H new ATOM 0 HG LEU A 62 -3.650 -6.471 1.644 1.00 2.22 H new ATOM 0 HD11 LEU A 62 -3.355 -4.365 2.877 1.00 2.72 H new ATOM 0 HD12 LEU A 62 -4.709 -5.329 3.512 1.00 2.72 H new ATOM 0 HD13 LEU A 62 -3.162 -5.282 4.389 1.00 2.72 H new ATOM 0 HD21 LEU A 62 -1.405 -5.486 1.815 1.00 3.21 H new ATOM 0 HD22 LEU A 62 -1.085 -6.476 3.258 1.00 3.21 H new ATOM 0 HD23 LEU A 62 -1.350 -7.259 1.683 1.00 3.21 H new ATOM 900 N SER A 63 -3.449 -11.173 3.059 1.00 1.74 N ATOM 901 CA SER A 63 -3.623 -12.452 3.725 1.00 2.06 C ATOM 902 C SER A 63 -2.975 -12.413 5.111 1.00 1.47 C ATOM 903 O SER A 63 -2.396 -13.402 5.557 1.00 2.29 O ATOM 904 CB SER A 63 -3.030 -13.592 2.894 1.00 3.26 C ATOM 905 OG SER A 63 -3.715 -13.762 1.656 1.00 4.14 O ATOM 0 H SER A 63 -2.595 -11.092 2.507 1.00 1.74 H new ATOM 0 HA SER A 63 -4.692 -12.637 3.835 1.00 2.06 H new ATOM 0 HB2 SER A 63 -1.976 -13.390 2.701 1.00 3.26 H new ATOM 0 HB3 SER A 63 -3.077 -14.519 3.465 1.00 3.26 H new ATOM 0 HG SER A 63 -3.306 -14.498 1.154 1.00 4.14 H new ATOM 911 N ILE A 64 -3.094 -11.260 5.752 1.00 2.13 N ATOM 912 CA ILE A 64 -2.526 -11.078 7.078 1.00 3.30 C ATOM 913 C ILE A 64 -1.234 -11.890 7.190 1.00 2.57 C ATOM 914 O ILE A 64 -1.239 -13.003 7.715 1.00 2.90 O ATOM 915 CB ILE A 64 -3.560 -11.416 8.153 1.00 5.10 C ATOM 916 CG1 ILE A 64 -2.974 -11.229 9.554 1.00 6.47 C ATOM 917 CG2 ILE A 64 -4.123 -12.824 7.952 1.00 5.95 C ATOM 918 CD1 ILE A 64 -3.640 -10.055 10.275 1.00 8.10 C ATOM 0 H ILE A 64 -3.575 -10.442 5.378 1.00 2.13 H new ATOM 0 HA ILE A 64 -2.261 -10.033 7.240 1.00 3.30 H new ATOM 0 HB ILE A 64 -4.393 -10.720 8.055 1.00 5.10 H new ATOM 0 HG12 ILE A 64 -3.111 -12.142 10.134 1.00 6.47 H new ATOM 0 HG13 ILE A 64 -1.900 -11.055 9.483 1.00 6.47 H new ATOM 0 HG21 ILE A 64 -4.856 -13.037 8.730 1.00 5.95 H new ATOM 0 HG22 ILE A 64 -4.602 -12.888 6.975 1.00 5.95 H new ATOM 0 HG23 ILE A 64 -3.313 -13.551 8.007 1.00 5.95 H new ATOM 0 HD11 ILE A 64 -3.205 -9.944 11.268 1.00 8.10 H new ATOM 0 HD12 ILE A 64 -3.480 -9.140 9.705 1.00 8.10 H new ATOM 0 HD13 ILE A 64 -4.710 -10.244 10.366 1.00 8.10 H new ATOM 930 N ARG A 65 -0.158 -11.303 6.688 1.00 1.91 N ATOM 931 CA ARG A 65 1.139 -11.958 6.725 1.00 1.56 C ATOM 932 C ARG A 65 1.930 -11.500 7.952 1.00 1.56 C ATOM 933 O ARG A 65 3.155 -11.602 7.977 1.00 2.52 O ATOM 934 CB ARG A 65 1.946 -11.653 5.462 1.00 1.55 C ATOM 935 CG ARG A 65 2.527 -12.934 4.858 1.00 1.99 C ATOM 936 CD ARG A 65 4.005 -12.754 4.508 1.00 1.80 C ATOM 937 NE ARG A 65 4.738 -14.017 4.747 1.00 2.45 N ATOM 938 CZ ARG A 65 6.063 -14.094 4.926 1.00 3.07 C ATOM 939 NH1 ARG A 65 6.810 -12.982 4.897 1.00 3.71 N ATOM 940 NH2 ARG A 65 6.644 -15.284 5.138 1.00 3.85 N ATOM 0 H ARG A 65 -0.157 -10.380 6.253 1.00 1.91 H new ATOM 0 HA ARG A 65 0.967 -13.033 6.781 1.00 1.56 H new ATOM 0 HB2 ARG A 65 1.308 -11.158 4.729 1.00 1.55 H new ATOM 0 HB3 ARG A 65 2.753 -10.961 5.701 1.00 1.55 H new ATOM 0 HG2 ARG A 65 2.414 -13.757 5.564 1.00 1.99 H new ATOM 0 HG3 ARG A 65 1.968 -13.204 3.962 1.00 1.99 H new ATOM 0 HD2 ARG A 65 4.107 -12.457 3.464 1.00 1.80 H new ATOM 0 HD3 ARG A 65 4.435 -11.954 5.111 1.00 1.80 H new ATOM 0 HE ARG A 65 4.200 -14.883 4.777 1.00 2.45 H new ATOM 0 HH11 ARG A 65 6.370 -12.076 4.739 1.00 3.71 H new ATOM 0 HH12 ARG A 65 7.819 -13.042 5.033 1.00 3.71 H new ATOM 0 HH21 ARG A 65 6.077 -16.131 5.163 1.00 3.85 H new ATOM 0 HH22 ARG A 65 7.653 -15.342 5.274 1.00 3.85 H new ATOM 954 N VAL A 66 1.196 -11.006 8.938 1.00 1.94 N ATOM 955 CA VAL A 66 1.814 -10.533 10.165 1.00 2.01 C ATOM 956 C VAL A 66 3.106 -9.786 9.826 1.00 1.77 C ATOM 957 O VAL A 66 4.182 -10.381 9.798 1.00 2.20 O ATOM 958 CB VAL A 66 2.034 -11.702 11.125 1.00 2.56 C ATOM 959 CG1 VAL A 66 0.711 -12.164 11.740 1.00 3.79 C ATOM 960 CG2 VAL A 66 2.747 -12.861 10.425 1.00 3.53 C ATOM 0 H VAL A 66 0.180 -10.923 8.912 1.00 1.94 H new ATOM 0 HA VAL A 66 1.157 -9.830 10.676 1.00 2.01 H new ATOM 0 HB VAL A 66 2.676 -11.353 11.934 1.00 2.56 H new ATOM 0 HG11 VAL A 66 0.896 -12.996 12.419 1.00 3.79 H new ATOM 0 HG12 VAL A 66 0.259 -11.340 12.292 1.00 3.79 H new ATOM 0 HG13 VAL A 66 0.034 -12.485 10.948 1.00 3.79 H new ATOM 0 HG21 VAL A 66 2.891 -13.679 11.131 1.00 3.53 H new ATOM 0 HG22 VAL A 66 2.142 -13.207 9.587 1.00 3.53 H new ATOM 0 HG23 VAL A 66 3.716 -12.524 10.058 1.00 3.53 H new ATOM 970 N TYR A 67 2.957 -8.493 9.575 1.00 1.52 N ATOM 971 CA TYR A 67 4.098 -7.660 9.238 1.00 1.71 C ATOM 972 C TYR A 67 4.331 -6.590 10.307 1.00 1.64 C ATOM 973 O TYR A 67 5.287 -6.673 11.076 1.00 2.10 O ATOM 974 CB TYR A 67 3.746 -6.976 7.916 1.00 2.11 C ATOM 975 CG TYR A 67 3.924 -7.867 6.686 1.00 2.73 C ATOM 976 CD1 TYR A 67 5.122 -8.519 6.475 1.00 3.06 C ATOM 977 CD2 TYR A 67 2.887 -8.021 5.788 1.00 3.78 C ATOM 978 CE1 TYR A 67 5.290 -9.358 5.317 1.00 3.74 C ATOM 979 CE2 TYR A 67 3.055 -8.860 4.631 1.00 4.55 C ATOM 980 CZ TYR A 67 4.249 -9.488 4.452 1.00 4.25 C ATOM 981 OH TYR A 67 4.407 -10.281 3.358 1.00 5.06 O ATOM 0 H TYR A 67 2.063 -8.003 9.598 1.00 1.52 H new ATOM 0 HA TYR A 67 5.004 -8.261 9.168 1.00 1.71 H new ATOM 0 HB2 TYR A 67 2.711 -6.637 7.959 1.00 2.11 H new ATOM 0 HB3 TYR A 67 4.368 -6.088 7.802 1.00 2.11 H new ATOM 0 HD1 TYR A 67 5.933 -8.400 7.178 1.00 3.06 H new ATOM 0 HD2 TYR A 67 1.949 -7.512 5.954 1.00 3.78 H new ATOM 0 HE1 TYR A 67 6.223 -9.873 5.139 1.00 3.74 H new ATOM 0 HE2 TYR A 67 2.252 -8.988 3.921 1.00 4.55 H new ATOM 0 HH TYR A 67 5.362 -10.430 3.197 1.00 5.06 H new ATOM 991 N LEU A 68 3.439 -5.611 10.321 1.00 1.44 N ATOM 992 CA LEU A 68 3.535 -4.526 11.283 1.00 1.48 C ATOM 993 C LEU A 68 3.732 -5.108 12.684 1.00 2.02 C ATOM 994 O LEU A 68 3.012 -6.020 13.088 1.00 2.81 O ATOM 995 CB LEU A 68 2.323 -3.599 11.167 1.00 1.49 C ATOM 996 CG LEU A 68 2.570 -2.253 10.482 1.00 1.62 C ATOM 997 CD1 LEU A 68 3.571 -1.410 11.276 1.00 2.85 C ATOM 998 CD2 LEU A 68 3.010 -2.449 9.030 1.00 1.86 C ATOM 0 H LEU A 68 2.647 -5.546 9.682 1.00 1.44 H new ATOM 0 HA LEU A 68 4.405 -3.904 11.071 1.00 1.48 H new ATOM 0 HB2 LEU A 68 1.540 -4.124 10.620 1.00 1.49 H new ATOM 0 HB3 LEU A 68 1.939 -3.409 12.169 1.00 1.49 H new ATOM 0 HG LEU A 68 1.630 -1.702 10.461 1.00 1.62 H new ATOM 0 HD11 LEU A 68 3.729 -0.459 10.768 1.00 2.85 H new ATOM 0 HD12 LEU A 68 3.179 -1.226 12.276 1.00 2.85 H new ATOM 0 HD13 LEU A 68 4.518 -1.944 11.350 1.00 2.85 H new ATOM 0 HD21 LEU A 68 3.179 -1.477 8.567 1.00 1.86 H new ATOM 0 HD22 LEU A 68 3.933 -3.028 9.005 1.00 1.86 H new ATOM 0 HD23 LEU A 68 2.232 -2.982 8.483 1.00 1.86 H new