USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 488 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 22 TYR OH : rot -124:sc= 0.00512 USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0.00649 USER MOD Single : A 1 ARG N :NH3+ 150:sc= -0.0223 (180deg=-0.452) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0.0014) USER MOD Single : A 5 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0161) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 150:sc= 0.124 (180deg=0.00521) USER MOD Single : A 19 ASN :FLIP amide:sc= -2.57! C(o=-3.7!,f=-2.6!) USER MOD Single : A 23 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.103) USER MOD Single : A 24 MET CE :methyl 131:sc= -0.888 (180deg=-2.24!) USER MOD Single : A 26 MET CE :methyl 147:sc= -0.265 (180deg=-2.01!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.205 K(o=-0.21,f=-1.4!) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -2.83 K(o=-2.8,f=-3.8) USER MOD Single : A 46 SER OG : rot 180:sc= 0.161 USER MOD Single : A 50 LYS NZ :NH3+ 157:sc= -1.02 (180deg=-1.28) USER MOD Single : A 55 ASN :FLIP amide:sc= -1.11! C(o=-1.7!,f=-1.1!) USER MOD Single : A 56 THR OG1 : rot -29:sc= 0.705 USER MOD Single : A 60 ASN : amide:sc= -11.7! C(o=-12!,f=-21!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -9.731 -8.031 6.814 1.00 0.00 N ATOM 2 CA ARG A 1 -10.309 -6.690 6.517 1.00 0.00 C ATOM 3 C ARG A 1 -9.856 -6.236 5.127 1.00 0.00 C ATOM 4 O ARG A 1 -9.371 -7.019 4.335 1.00 0.00 O ATOM 5 CB ARG A 1 -9.827 -5.684 7.565 1.00 0.00 C ATOM 6 CG ARG A 1 -11.033 -5.047 8.259 1.00 0.00 C ATOM 7 CD ARG A 1 -11.137 -5.576 9.690 1.00 0.00 C ATOM 8 NE ARG A 1 -9.851 -5.336 10.403 1.00 0.00 N ATOM 9 CZ ARG A 1 -9.638 -5.875 11.574 1.00 0.00 C ATOM 10 NH1 ARG A 1 -10.498 -6.723 12.073 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.564 -5.565 12.249 1.00 0.00 N ATOM 0 H1 ARG A 1 -9.585 -8.127 7.839 1.00 0.00 H new ATOM 0 H2 ARG A 1 -10.384 -8.771 6.487 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.819 -8.132 6.324 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.397 -6.749 6.543 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.194 -6.183 8.299 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -9.219 -4.914 7.091 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -10.930 -3.962 8.268 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -11.945 -5.276 7.708 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -11.954 -5.080 10.214 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -11.366 -6.642 9.679 1.00 0.00 H new ATOM 0 HE ARG A 1 -9.135 -4.749 9.976 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -11.338 -6.966 11.548 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.329 -7.142 12.987 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -7.892 -4.902 11.862 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.397 -5.985 13.163 1.00 0.00 H new ATOM 27 N LYS A 2 -10.010 -4.975 4.827 1.00 0.00 N ATOM 28 CA LYS A 2 -9.587 -4.467 3.489 1.00 0.00 C ATOM 29 C LYS A 2 -8.710 -3.230 3.676 1.00 0.00 C ATOM 30 O LYS A 2 -8.249 -2.945 4.764 1.00 0.00 O ATOM 31 CB LYS A 2 -10.820 -4.096 2.653 1.00 0.00 C ATOM 32 CG LYS A 2 -12.031 -3.877 3.564 1.00 0.00 C ATOM 33 CD LYS A 2 -13.290 -3.716 2.709 1.00 0.00 C ATOM 34 CE LYS A 2 -14.529 -3.820 3.598 1.00 0.00 C ATOM 35 NZ LYS A 2 -15.446 -2.682 3.305 1.00 0.00 N ATOM 0 H LYS A 2 -10.410 -4.274 5.450 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.026 -5.245 2.970 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.620 -3.192 2.078 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.034 -4.889 1.936 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.146 -4.721 4.244 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.881 -2.990 4.180 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.275 -2.753 2.199 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.318 -4.485 1.937 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -15.039 -4.767 3.421 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -14.239 -3.806 4.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.290 -2.751 3.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.957 -1.784 3.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.732 -2.715 2.306 1.00 0.00 H new ATOM 49 N CYS A 3 -8.476 -2.485 2.629 1.00 0.00 N ATOM 50 CA CYS A 3 -7.632 -1.269 2.766 1.00 0.00 C ATOM 51 C CYS A 3 -8.507 -0.042 2.506 1.00 0.00 C ATOM 52 O CYS A 3 -8.955 0.186 1.404 1.00 0.00 O ATOM 53 CB CYS A 3 -6.479 -1.316 1.750 1.00 0.00 C ATOM 54 SG CYS A 3 -6.274 -3.008 1.124 1.00 0.00 S ATOM 0 H CYS A 3 -8.832 -2.667 1.691 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.208 -1.219 3.769 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.683 -0.636 0.923 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.555 -0.978 2.220 1.00 0.00 H new ATOM 59 N ASN A 4 -8.769 0.739 3.515 1.00 0.00 N ATOM 60 CA ASN A 4 -9.632 1.938 3.322 1.00 0.00 C ATOM 61 C ASN A 4 -8.816 3.070 2.693 1.00 0.00 C ATOM 62 O ASN A 4 -9.287 4.182 2.562 1.00 0.00 O ATOM 63 CB ASN A 4 -10.176 2.397 4.677 1.00 0.00 C ATOM 64 CG ASN A 4 -11.371 1.526 5.072 1.00 0.00 C ATOM 65 OD1 ASN A 4 -11.213 0.528 5.748 1.00 0.00 O ATOM 66 ND2 ASN A 4 -12.568 1.864 4.678 1.00 0.00 N ATOM 0 H ASN A 4 -8.424 0.600 4.465 1.00 0.00 H new ATOM 0 HA ASN A 4 -10.460 1.681 2.661 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -9.396 2.328 5.436 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.477 3.443 4.624 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -13.371 1.291 4.937 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -12.701 2.701 4.111 1.00 0.00 H new ATOM 73 N LYS A 5 -7.601 2.803 2.297 1.00 0.00 N ATOM 74 CA LYS A 5 -6.775 3.877 1.678 1.00 0.00 C ATOM 75 C LYS A 5 -5.730 3.260 0.744 1.00 0.00 C ATOM 76 O LYS A 5 -5.338 2.121 0.894 1.00 0.00 O ATOM 77 CB LYS A 5 -6.064 4.672 2.773 1.00 0.00 C ATOM 78 CG LYS A 5 -6.958 5.826 3.232 1.00 0.00 C ATOM 79 CD LYS A 5 -7.751 5.397 4.468 1.00 0.00 C ATOM 80 CE LYS A 5 -7.307 6.228 5.673 1.00 0.00 C ATOM 81 NZ LYS A 5 -7.827 7.618 5.539 1.00 0.00 N ATOM 0 H LYS A 5 -7.147 1.893 2.375 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.425 4.539 1.106 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.831 4.021 3.616 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.117 5.059 2.398 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.350 6.701 3.462 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.639 6.113 2.431 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.818 5.532 4.293 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.592 4.337 4.665 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.676 5.778 6.594 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.219 6.240 5.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.703 8.123 6.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.304 8.114 4.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.837 7.589 5.294 1.00 0.00 H new ATOM 95 N LEU A 6 -5.272 4.019 -0.212 1.00 0.00 N ATOM 96 CA LEU A 6 -4.242 3.506 -1.160 1.00 0.00 C ATOM 97 C LEU A 6 -3.264 4.639 -1.467 1.00 0.00 C ATOM 98 O LEU A 6 -2.061 4.472 -1.401 1.00 0.00 O ATOM 99 CB LEU A 6 -4.913 3.032 -2.453 1.00 0.00 C ATOM 100 CG LEU A 6 -5.764 1.793 -2.165 1.00 0.00 C ATOM 101 CD1 LEU A 6 -7.187 2.021 -2.677 1.00 0.00 C ATOM 102 CD2 LEU A 6 -5.159 0.580 -2.875 1.00 0.00 C ATOM 0 H LEU A 6 -5.569 4.980 -0.379 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.712 2.664 -0.716 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.536 3.826 -2.864 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.157 2.800 -3.203 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.787 1.612 -1.090 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.793 1.139 -2.472 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.621 2.885 -2.173 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.162 2.203 -3.751 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.766 -0.302 -2.669 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.135 0.762 -3.949 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.144 0.415 -2.513 1.00 0.00 H new ATOM 114 N VAL A 7 -3.770 5.804 -1.777 1.00 0.00 N ATOM 115 CA VAL A 7 -2.869 6.954 -2.059 1.00 0.00 C ATOM 116 C VAL A 7 -3.404 8.203 -1.302 1.00 0.00 C ATOM 117 O VAL A 7 -3.063 8.349 -0.145 1.00 0.00 O ATOM 118 CB VAL A 7 -2.720 7.142 -3.575 1.00 0.00 C ATOM 119 CG1 VAL A 7 -1.518 6.336 -4.054 1.00 0.00 C ATOM 120 CG2 VAL A 7 -3.968 6.625 -4.302 1.00 0.00 C ATOM 0 H VAL A 7 -4.767 6.006 -1.846 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.859 6.773 -1.690 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.589 8.203 -3.789 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.401 6.461 -5.130 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.619 6.688 -3.548 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.673 5.281 -3.826 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.848 6.765 -5.376 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.101 5.565 -4.087 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.843 7.177 -3.960 1.00 0.00 H new ATOM 130 N PRO A 8 -4.249 9.059 -1.881 1.00 0.00 N ATOM 131 CA PRO A 8 -4.781 10.198 -1.116 1.00 0.00 C ATOM 132 C PRO A 8 -5.961 9.686 -0.290 1.00 0.00 C ATOM 133 O PRO A 8 -5.850 9.421 0.891 1.00 0.00 O ATOM 134 CB PRO A 8 -5.261 11.180 -2.184 1.00 0.00 C ATOM 135 CG PRO A 8 -5.520 10.342 -3.455 1.00 0.00 C ATOM 136 CD PRO A 8 -4.754 9.017 -3.277 1.00 0.00 C ATOM 0 HA PRO A 8 -4.061 10.662 -0.442 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.169 11.691 -1.863 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.511 11.949 -2.371 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.586 10.158 -3.586 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.176 10.871 -4.344 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.406 8.158 -3.437 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.936 8.933 -3.992 1.00 0.00 H new ATOM 144 N LEU A 9 -7.084 9.514 -0.931 1.00 0.00 N ATOM 145 CA LEU A 9 -8.283 8.986 -0.243 1.00 0.00 C ATOM 146 C LEU A 9 -8.779 7.764 -1.028 1.00 0.00 C ATOM 147 O LEU A 9 -9.956 7.464 -1.059 1.00 0.00 O ATOM 148 CB LEU A 9 -9.354 10.082 -0.210 1.00 0.00 C ATOM 149 CG LEU A 9 -10.135 10.114 -1.529 1.00 0.00 C ATOM 150 CD1 LEU A 9 -11.519 9.497 -1.320 1.00 0.00 C ATOM 151 CD2 LEU A 9 -10.291 11.565 -1.989 1.00 0.00 C ATOM 0 H LEU A 9 -7.218 9.723 -1.920 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.056 8.690 0.781 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.038 9.904 0.620 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.886 11.051 -0.035 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.595 9.545 -2.285 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.073 9.520 -2.258 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.411 8.464 -0.988 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.061 10.066 -0.564 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.846 11.592 -2.927 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.832 12.131 -1.231 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.306 12.007 -2.138 1.00 0.00 H new ATOM 163 N PHE A 10 -7.878 7.070 -1.680 1.00 0.00 N ATOM 164 CA PHE A 10 -8.278 5.880 -2.487 1.00 0.00 C ATOM 165 C PHE A 10 -8.494 4.680 -1.559 1.00 0.00 C ATOM 166 O PHE A 10 -7.570 4.191 -0.942 1.00 0.00 O ATOM 167 CB PHE A 10 -7.159 5.546 -3.483 1.00 0.00 C ATOM 168 CG PHE A 10 -7.086 6.589 -4.581 1.00 0.00 C ATOM 169 CD1 PHE A 10 -7.760 7.811 -4.449 1.00 0.00 C ATOM 170 CD2 PHE A 10 -6.338 6.330 -5.738 1.00 0.00 C ATOM 171 CE1 PHE A 10 -7.686 8.768 -5.468 1.00 0.00 C ATOM 172 CE2 PHE A 10 -6.265 7.287 -6.757 1.00 0.00 C ATOM 173 CZ PHE A 10 -6.940 8.505 -6.622 1.00 0.00 C ATOM 0 H PHE A 10 -6.880 7.279 -1.687 1.00 0.00 H new ATOM 0 HA PHE A 10 -9.201 6.099 -3.023 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.204 5.495 -2.960 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.336 4.563 -3.920 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -8.338 8.015 -3.559 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.817 5.390 -5.843 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.205 9.709 -5.363 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.688 7.085 -7.647 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.885 9.243 -7.409 1.00 0.00 H new ATOM 183 N TYR A 11 -9.703 4.199 -1.454 1.00 0.00 N ATOM 184 CA TYR A 11 -9.965 3.031 -0.563 1.00 0.00 C ATOM 185 C TYR A 11 -10.472 1.849 -1.393 1.00 0.00 C ATOM 186 O TYR A 11 -11.393 1.978 -2.176 1.00 0.00 O ATOM 187 CB TYR A 11 -11.023 3.412 0.476 1.00 0.00 C ATOM 188 CG TYR A 11 -12.360 3.585 -0.204 1.00 0.00 C ATOM 189 CD1 TYR A 11 -13.196 2.478 -0.393 1.00 0.00 C ATOM 190 CD2 TYR A 11 -12.765 4.851 -0.644 1.00 0.00 C ATOM 191 CE1 TYR A 11 -14.436 2.637 -1.021 1.00 0.00 C ATOM 192 CE2 TYR A 11 -14.006 5.009 -1.272 1.00 0.00 C ATOM 193 CZ TYR A 11 -14.841 3.902 -1.461 1.00 0.00 C ATOM 194 OH TYR A 11 -16.065 4.058 -2.081 1.00 0.00 O ATOM 0 H TYR A 11 -10.520 4.563 -1.945 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.040 2.748 -0.060 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -11.090 2.639 1.242 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -10.737 4.336 0.979 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -12.884 1.501 -0.054 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -12.120 5.705 -0.499 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -15.081 1.783 -1.166 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -14.319 5.986 -1.611 1.00 0.00 H new ATOM 0 HH TYR A 11 -16.192 4.999 -2.323 1.00 0.00 H new ATOM 204 N LYS A 12 -9.881 0.694 -1.227 1.00 0.00 N ATOM 205 CA LYS A 12 -10.334 -0.491 -2.006 1.00 0.00 C ATOM 206 C LYS A 12 -10.499 -1.690 -1.066 1.00 0.00 C ATOM 207 O LYS A 12 -9.903 -1.753 -0.005 1.00 0.00 O ATOM 208 CB LYS A 12 -9.297 -0.826 -3.079 1.00 0.00 C ATOM 209 CG LYS A 12 -9.569 0.013 -4.331 1.00 0.00 C ATOM 210 CD LYS A 12 -11.003 -0.231 -4.808 1.00 0.00 C ATOM 211 CE LYS A 12 -11.049 -0.175 -6.336 1.00 0.00 C ATOM 212 NZ LYS A 12 -12.437 0.134 -6.782 1.00 0.00 N ATOM 0 H LYS A 12 -9.106 0.523 -0.586 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.289 -0.267 -2.481 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.293 -0.626 -2.705 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -9.340 -1.887 -3.323 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.422 1.071 -4.112 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.863 -0.250 -5.118 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.354 -1.202 -4.458 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.671 0.520 -4.386 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.360 0.586 -6.703 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.725 -1.128 -6.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.467 0.172 -7.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.083 -0.607 -6.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.730 1.053 -6.393 1.00 0.00 H new ATOM 226 N THR A 13 -11.305 -2.643 -1.451 1.00 0.00 N ATOM 227 CA THR A 13 -11.513 -3.839 -0.588 1.00 0.00 C ATOM 228 C THR A 13 -10.516 -4.930 -0.979 1.00 0.00 C ATOM 229 O THR A 13 -9.583 -4.697 -1.721 1.00 0.00 O ATOM 230 CB THR A 13 -12.940 -4.363 -0.777 1.00 0.00 C ATOM 231 OG1 THR A 13 -13.036 -5.023 -2.032 1.00 0.00 O ATOM 232 CG2 THR A 13 -13.926 -3.196 -0.735 1.00 0.00 C ATOM 0 H THR A 13 -11.828 -2.644 -2.327 1.00 0.00 H new ATOM 0 HA THR A 13 -11.361 -3.564 0.456 1.00 0.00 H new ATOM 0 HB THR A 13 -13.179 -5.064 0.023 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.948 -5.361 -2.155 1.00 0.00 H new ATOM 0 HG21 THR A 13 -14.940 -3.572 -0.870 1.00 0.00 H new ATOM 0 HG22 THR A 13 -13.851 -2.691 0.228 1.00 0.00 H new ATOM 0 HG23 THR A 13 -13.691 -2.492 -1.533 1.00 0.00 H new ATOM 240 N CYS A 14 -10.708 -6.121 -0.485 1.00 0.00 N ATOM 241 CA CYS A 14 -9.775 -7.230 -0.827 1.00 0.00 C ATOM 242 C CYS A 14 -10.303 -8.538 -0.232 1.00 0.00 C ATOM 243 O CYS A 14 -9.862 -8.962 0.818 1.00 0.00 O ATOM 244 CB CYS A 14 -8.389 -6.928 -0.253 1.00 0.00 C ATOM 245 SG CYS A 14 -7.182 -6.855 -1.600 1.00 0.00 S ATOM 0 H CYS A 14 -11.472 -6.375 0.142 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.703 -7.326 -1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.405 -5.981 0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.104 -7.699 0.464 1.00 0.00 H new ATOM 250 N PRO A 15 -11.238 -9.136 -0.925 1.00 0.00 N ATOM 251 CA PRO A 15 -11.858 -10.402 -0.498 1.00 0.00 C ATOM 252 C PRO A 15 -10.924 -11.577 -0.800 1.00 0.00 C ATOM 253 O PRO A 15 -11.219 -12.713 -0.486 1.00 0.00 O ATOM 254 CB PRO A 15 -13.130 -10.484 -1.345 1.00 0.00 C ATOM 255 CG PRO A 15 -12.888 -9.587 -2.583 1.00 0.00 C ATOM 256 CD PRO A 15 -11.763 -8.606 -2.201 1.00 0.00 C ATOM 0 HA PRO A 15 -12.063 -10.442 0.572 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.332 -11.513 -1.644 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -13.996 -10.140 -0.780 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -12.602 -10.187 -3.447 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -13.796 -9.049 -2.855 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -10.988 -8.571 -2.967 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -12.142 -7.591 -2.085 1.00 0.00 H new ATOM 264 N ALA A 16 -9.800 -11.313 -1.408 1.00 0.00 N ATOM 265 CA ALA A 16 -8.850 -12.415 -1.728 1.00 0.00 C ATOM 266 C ALA A 16 -8.155 -12.875 -0.446 1.00 0.00 C ATOM 267 O ALA A 16 -8.146 -12.181 0.550 1.00 0.00 O ATOM 268 CB ALA A 16 -7.803 -11.913 -2.725 1.00 0.00 C ATOM 0 H ALA A 16 -9.499 -10.382 -1.697 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.396 -13.251 -2.166 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.108 -12.719 -2.959 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -8.299 -11.584 -3.638 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.256 -11.078 -2.288 1.00 0.00 H new ATOM 274 N GLY A 17 -7.571 -14.041 -0.465 1.00 0.00 N ATOM 275 CA GLY A 17 -6.876 -14.544 0.753 1.00 0.00 C ATOM 276 C GLY A 17 -5.374 -14.304 0.610 1.00 0.00 C ATOM 277 O GLY A 17 -4.568 -14.949 1.251 1.00 0.00 O ATOM 0 H GLY A 17 -7.545 -14.667 -1.270 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.255 -14.035 1.639 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.075 -15.607 0.887 1.00 0.00 H new ATOM 281 N LYS A 18 -4.992 -13.381 -0.228 1.00 0.00 N ATOM 282 CA LYS A 18 -3.543 -13.096 -0.416 1.00 0.00 C ATOM 283 C LYS A 18 -2.850 -13.045 0.948 1.00 0.00 C ATOM 284 O LYS A 18 -2.418 -14.053 1.472 1.00 0.00 O ATOM 285 CB LYS A 18 -3.377 -11.755 -1.133 1.00 0.00 C ATOM 286 CG LYS A 18 -3.963 -11.855 -2.543 1.00 0.00 C ATOM 287 CD LYS A 18 -2.827 -11.950 -3.564 1.00 0.00 C ATOM 288 CE LYS A 18 -2.128 -13.303 -3.426 1.00 0.00 C ATOM 289 NZ LYS A 18 -1.559 -13.708 -4.742 1.00 0.00 N ATOM 0 H LYS A 18 -5.622 -12.811 -0.792 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.091 -13.884 -1.018 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.880 -10.966 -0.573 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.322 -11.486 -1.184 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.608 -12.730 -2.619 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.583 -10.983 -2.753 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.221 -11.834 -4.574 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.113 -11.142 -3.405 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.336 -13.240 -2.680 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.835 -14.055 -3.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.710 -14.290 -4.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.265 -14.258 -5.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.303 -12.859 -5.286 1.00 0.00 H new ATOM 303 N ASN A 19 -2.736 -11.880 1.531 1.00 0.00 N ATOM 304 CA ASN A 19 -2.067 -11.781 2.859 1.00 0.00 C ATOM 305 C ASN A 19 -2.464 -10.476 3.553 1.00 0.00 C ATOM 306 O ASN A 19 -3.133 -10.485 4.566 1.00 0.00 O ATOM 307 CB ASN A 19 -0.550 -11.805 2.680 1.00 0.00 C ATOM 308 CG ASN A 19 0.027 -13.050 3.359 1.00 0.00 C ATOM 309 OD1 ASN A 19 1.203 -12.986 3.923 1.00 0.00 O flip ATOM 310 ND2 ASN A 19 -0.599 -14.092 3.377 1.00 0.00 N flip ATOM 0 H ASN A 19 -3.076 -10.998 1.146 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.380 -12.628 3.469 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.299 -11.807 1.619 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.109 -10.906 3.110 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.518 -14.143 2.937 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.206 -14.916 3.832 1.00 0.00 H new ATOM 317 N LEU A 20 -2.042 -9.351 3.035 1.00 0.00 N ATOM 318 CA LEU A 20 -2.392 -8.065 3.705 1.00 0.00 C ATOM 319 C LEU A 20 -2.608 -6.949 2.668 1.00 0.00 C ATOM 320 O LEU A 20 -3.232 -7.157 1.646 1.00 0.00 O ATOM 321 CB LEU A 20 -1.261 -7.690 4.665 1.00 0.00 C ATOM 322 CG LEU A 20 0.045 -7.520 3.886 1.00 0.00 C ATOM 323 CD1 LEU A 20 0.627 -6.135 4.155 1.00 0.00 C ATOM 324 CD2 LEU A 20 1.049 -8.574 4.347 1.00 0.00 C ATOM 0 H LEU A 20 -1.478 -9.268 2.189 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.323 -8.186 4.259 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.507 -6.765 5.187 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.144 -8.464 5.424 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.155 -7.634 2.821 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.557 -6.017 3.599 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.085 -5.373 3.837 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.825 -6.024 5.221 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.981 -8.456 3.794 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.242 -8.451 5.413 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.642 -9.569 4.164 1.00 0.00 H new ATOM 336 N CYS A 21 -2.107 -5.762 2.922 1.00 0.00 N ATOM 337 CA CYS A 21 -2.299 -4.640 1.948 1.00 0.00 C ATOM 338 C CYS A 21 -1.136 -3.662 2.100 1.00 0.00 C ATOM 339 O CYS A 21 -0.806 -3.258 3.194 1.00 0.00 O ATOM 340 CB CYS A 21 -3.616 -3.916 2.256 1.00 0.00 C ATOM 341 SG CYS A 21 -4.296 -3.189 0.743 1.00 0.00 S ATOM 0 H CYS A 21 -1.575 -5.523 3.759 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.332 -5.029 0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.333 -4.616 2.686 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.446 -3.136 2.999 1.00 0.00 H new ATOM 346 N TYR A 22 -0.497 -3.280 1.026 1.00 0.00 N ATOM 347 CA TYR A 22 0.652 -2.340 1.166 1.00 0.00 C ATOM 348 C TYR A 22 0.575 -1.221 0.134 1.00 0.00 C ATOM 349 O TYR A 22 -0.011 -1.362 -0.917 1.00 0.00 O ATOM 350 CB TYR A 22 1.971 -3.111 1.003 1.00 0.00 C ATOM 351 CG TYR A 22 2.355 -3.231 -0.460 1.00 0.00 C ATOM 352 CD1 TYR A 22 1.467 -3.798 -1.382 1.00 0.00 C ATOM 353 CD2 TYR A 22 3.606 -2.770 -0.887 1.00 0.00 C ATOM 354 CE1 TYR A 22 1.831 -3.904 -2.730 1.00 0.00 C ATOM 355 CE2 TYR A 22 3.971 -2.877 -2.234 1.00 0.00 C ATOM 356 CZ TYR A 22 3.082 -3.443 -3.156 1.00 0.00 C ATOM 357 OH TYR A 22 3.442 -3.549 -4.485 1.00 0.00 O ATOM 0 H TYR A 22 -0.716 -3.572 0.074 1.00 0.00 H new ATOM 0 HA TYR A 22 0.610 -1.890 2.158 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.764 -2.601 1.550 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.871 -4.105 1.439 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.502 -4.154 -1.054 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.290 -2.331 -0.176 1.00 0.00 H new ATOM 0 HE1 TYR A 22 1.146 -4.342 -3.441 1.00 0.00 H new ATOM 0 HE2 TYR A 22 4.937 -2.523 -2.562 1.00 0.00 H new ATOM 0 HH TYR A 22 4.285 -4.043 -4.557 1.00 0.00 H new ATOM 367 N LYS A 23 1.190 -0.114 0.429 1.00 0.00 N ATOM 368 CA LYS A 23 1.187 1.018 -0.527 1.00 0.00 C ATOM 369 C LYS A 23 2.544 1.053 -1.227 1.00 0.00 C ATOM 370 O LYS A 23 3.561 1.322 -0.616 1.00 0.00 O ATOM 371 CB LYS A 23 0.949 2.331 0.227 1.00 0.00 C ATOM 372 CG LYS A 23 0.057 2.073 1.444 1.00 0.00 C ATOM 373 CD LYS A 23 0.069 3.302 2.356 1.00 0.00 C ATOM 374 CE LYS A 23 -1.218 4.103 2.148 1.00 0.00 C ATOM 375 NZ LYS A 23 -0.956 5.543 2.430 1.00 0.00 N ATOM 0 H LYS A 23 1.697 0.055 1.298 1.00 0.00 H new ATOM 0 HA LYS A 23 0.391 0.893 -1.262 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.901 2.756 0.545 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.479 3.060 -0.433 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.961 1.856 1.122 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.412 1.199 1.990 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.154 2.994 3.398 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.937 3.924 2.135 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.574 3.980 1.125 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.002 3.729 2.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.824 5.990 2.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.205 5.626 3.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.656 6.019 1.555 1.00 0.00 H new ATOM 389 N MET A 24 2.576 0.768 -2.498 1.00 0.00 N ATOM 390 CA MET A 24 3.872 0.771 -3.226 1.00 0.00 C ATOM 391 C MET A 24 4.268 2.212 -3.534 1.00 0.00 C ATOM 392 O MET A 24 3.734 2.835 -4.434 1.00 0.00 O ATOM 393 CB MET A 24 3.727 -0.012 -4.532 1.00 0.00 C ATOM 394 CG MET A 24 5.108 -0.236 -5.153 1.00 0.00 C ATOM 395 SD MET A 24 5.109 0.376 -6.856 1.00 0.00 S ATOM 396 CE MET A 24 5.925 1.957 -6.527 1.00 0.00 C ATOM 0 H MET A 24 1.760 0.533 -3.063 1.00 0.00 H new ATOM 0 HA MET A 24 4.641 0.303 -2.611 1.00 0.00 H new ATOM 0 HB2 MET A 24 3.243 -0.970 -4.342 1.00 0.00 H new ATOM 0 HB3 MET A 24 3.089 0.535 -5.227 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.869 0.281 -4.569 1.00 0.00 H new ATOM 0 HG3 MET A 24 5.359 -1.297 -5.136 1.00 0.00 H new ATOM 0 HE1 MET A 24 6.742 2.099 -7.234 1.00 0.00 H new ATOM 0 HE2 MET A 24 5.205 2.768 -6.637 1.00 0.00 H new ATOM 0 HE3 MET A 24 6.320 1.958 -5.511 1.00 0.00 H new ATOM 406 N PHE A 25 5.202 2.741 -2.787 1.00 0.00 N ATOM 407 CA PHE A 25 5.653 4.141 -3.018 1.00 0.00 C ATOM 408 C PHE A 25 7.093 4.121 -3.539 1.00 0.00 C ATOM 409 O PHE A 25 7.607 3.090 -3.925 1.00 0.00 O ATOM 410 CB PHE A 25 5.606 4.927 -1.700 1.00 0.00 C ATOM 411 CG PHE A 25 4.188 4.993 -1.165 1.00 0.00 C ATOM 412 CD1 PHE A 25 3.105 4.596 -1.961 1.00 0.00 C ATOM 413 CD2 PHE A 25 3.959 5.458 0.137 1.00 0.00 C ATOM 414 CE1 PHE A 25 1.801 4.662 -1.455 1.00 0.00 C ATOM 415 CE2 PHE A 25 2.655 5.524 0.641 1.00 0.00 C ATOM 416 CZ PHE A 25 1.577 5.126 -0.155 1.00 0.00 C ATOM 0 H PHE A 25 5.673 2.258 -2.022 1.00 0.00 H new ATOM 0 HA PHE A 25 4.997 4.618 -3.746 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.256 4.453 -0.965 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.987 5.936 -1.859 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.276 4.239 -2.966 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.791 5.766 0.753 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.968 4.354 -2.069 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.482 5.882 1.645 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.571 5.177 0.234 1.00 0.00 H new ATOM 426 N MET A 26 7.750 5.248 -3.547 1.00 0.00 N ATOM 427 CA MET A 26 9.156 5.286 -4.040 1.00 0.00 C ATOM 428 C MET A 26 9.951 6.320 -3.240 1.00 0.00 C ATOM 429 O MET A 26 9.392 7.214 -2.636 1.00 0.00 O ATOM 430 CB MET A 26 9.169 5.666 -5.521 1.00 0.00 C ATOM 431 CG MET A 26 9.078 4.398 -6.373 1.00 0.00 C ATOM 432 SD MET A 26 9.134 4.843 -8.126 1.00 0.00 S ATOM 433 CE MET A 26 10.792 5.567 -8.124 1.00 0.00 C ATOM 0 H MET A 26 7.375 6.143 -3.234 1.00 0.00 H new ATOM 0 HA MET A 26 9.610 4.303 -3.914 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.333 6.328 -5.745 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.081 6.213 -5.759 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.901 3.725 -6.131 1.00 0.00 H new ATOM 0 HG3 MET A 26 8.154 3.864 -6.152 1.00 0.00 H new ATOM 0 HE1 MET A 26 11.271 5.382 -9.085 1.00 0.00 H new ATOM 0 HE2 MET A 26 10.720 6.641 -7.956 1.00 0.00 H new ATOM 0 HE3 MET A 26 11.386 5.115 -7.330 1.00 0.00 H new ATOM 443 N VAL A 27 11.252 6.208 -3.232 1.00 0.00 N ATOM 444 CA VAL A 27 12.079 7.185 -2.469 1.00 0.00 C ATOM 445 C VAL A 27 13.077 7.860 -3.415 1.00 0.00 C ATOM 446 O VAL A 27 14.094 8.373 -2.993 1.00 0.00 O ATOM 447 CB VAL A 27 12.844 6.453 -1.365 1.00 0.00 C ATOM 448 CG1 VAL A 27 13.589 7.470 -0.498 1.00 0.00 C ATOM 449 CG2 VAL A 27 11.859 5.669 -0.495 1.00 0.00 C ATOM 0 H VAL A 27 11.777 5.483 -3.721 1.00 0.00 H new ATOM 0 HA VAL A 27 11.430 7.940 -2.025 1.00 0.00 H new ATOM 0 HB VAL A 27 13.560 5.765 -1.816 1.00 0.00 H new ATOM 0 HG11 VAL A 27 14.134 6.948 0.288 1.00 0.00 H new ATOM 0 HG12 VAL A 27 14.291 8.030 -1.116 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.873 8.158 -0.048 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.404 5.147 0.292 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.143 6.357 -0.046 1.00 0.00 H new ATOM 0 HG23 VAL A 27 11.327 4.943 -1.111 1.00 0.00 H new ATOM 459 N SER A 28 12.796 7.864 -4.689 1.00 0.00 N ATOM 460 CA SER A 28 13.733 8.507 -5.652 1.00 0.00 C ATOM 461 C SER A 28 13.260 9.929 -5.954 1.00 0.00 C ATOM 462 O SER A 28 14.047 10.801 -6.268 1.00 0.00 O ATOM 463 CB SER A 28 13.771 7.695 -6.948 1.00 0.00 C ATOM 464 OG SER A 28 14.984 6.956 -7.004 1.00 0.00 O ATOM 0 H SER A 28 11.961 7.451 -5.104 1.00 0.00 H new ATOM 0 HA SER A 28 14.732 8.542 -5.217 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.917 7.019 -6.992 1.00 0.00 H new ATOM 0 HB3 SER A 28 13.696 8.359 -7.809 1.00 0.00 H new ATOM 0 HG SER A 28 15.011 6.433 -7.833 1.00 0.00 H new ATOM 470 N ASN A 29 11.983 10.172 -5.862 1.00 0.00 N ATOM 471 CA ASN A 29 11.464 11.539 -6.145 1.00 0.00 C ATOM 472 C ASN A 29 10.503 11.964 -5.032 1.00 0.00 C ATOM 473 O ASN A 29 10.178 11.194 -4.151 1.00 0.00 O ATOM 474 CB ASN A 29 10.725 11.536 -7.485 1.00 0.00 C ATOM 475 CG ASN A 29 11.360 12.567 -8.418 1.00 0.00 C ATOM 476 OD1 ASN A 29 11.897 13.561 -7.970 1.00 0.00 O ATOM 477 ND2 ASN A 29 11.323 12.372 -9.708 1.00 0.00 N ATOM 0 H ASN A 29 11.276 9.484 -5.603 1.00 0.00 H new ATOM 0 HA ASN A 29 12.297 12.241 -6.190 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.771 10.545 -7.936 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.671 11.768 -7.332 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.745 13.053 -10.339 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.873 11.538 -10.085 1.00 0.00 H new ATOM 484 N LEU A 30 10.043 13.185 -5.069 1.00 0.00 N ATOM 485 CA LEU A 30 9.102 13.663 -4.019 1.00 0.00 C ATOM 486 C LEU A 30 7.694 13.162 -4.340 1.00 0.00 C ATOM 487 O LEU A 30 6.903 13.849 -4.955 1.00 0.00 O ATOM 488 CB LEU A 30 9.106 15.192 -3.986 1.00 0.00 C ATOM 489 CG LEU A 30 10.449 15.690 -3.451 1.00 0.00 C ATOM 490 CD1 LEU A 30 11.074 16.653 -4.460 1.00 0.00 C ATOM 491 CD2 LEU A 30 10.230 16.417 -2.121 1.00 0.00 C ATOM 0 H LEU A 30 10.280 13.873 -5.784 1.00 0.00 H new ATOM 0 HA LEU A 30 9.414 13.281 -3.047 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.932 15.588 -4.987 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.295 15.554 -3.355 1.00 0.00 H new ATOM 0 HG LEU A 30 11.116 14.842 -3.297 1.00 0.00 H new ATOM 0 HD11 LEU A 30 12.031 17.008 -4.079 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.229 16.137 -5.407 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.407 17.502 -4.614 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.187 16.772 -1.739 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.563 17.265 -2.276 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.784 15.731 -1.401 1.00 0.00 H new ATOM 503 N THR A 31 7.379 11.966 -3.929 1.00 0.00 N ATOM 504 CA THR A 31 6.025 11.413 -4.209 1.00 0.00 C ATOM 505 C THR A 31 5.708 10.321 -3.188 1.00 0.00 C ATOM 506 O THR A 31 5.452 9.186 -3.536 1.00 0.00 O ATOM 507 CB THR A 31 5.996 10.816 -5.618 1.00 0.00 C ATOM 508 OG1 THR A 31 7.327 10.641 -6.083 1.00 0.00 O ATOM 509 CG2 THR A 31 5.245 11.757 -6.561 1.00 0.00 C ATOM 0 H THR A 31 8.002 11.347 -3.410 1.00 0.00 H new ATOM 0 HA THR A 31 5.284 12.209 -4.139 1.00 0.00 H new ATOM 0 HB THR A 31 5.488 9.852 -5.593 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.311 10.257 -6.985 1.00 0.00 H new ATOM 0 HG21 THR A 31 5.226 11.329 -7.563 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.224 11.891 -6.204 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.749 12.723 -6.588 1.00 0.00 H new ATOM 517 N VAL A 32 5.730 10.654 -1.926 1.00 0.00 N ATOM 518 CA VAL A 32 5.435 9.631 -0.884 1.00 0.00 C ATOM 519 C VAL A 32 4.214 8.803 -1.301 1.00 0.00 C ATOM 520 O VAL A 32 4.258 7.590 -1.257 1.00 0.00 O ATOM 521 CB VAL A 32 5.168 10.295 0.476 1.00 0.00 C ATOM 522 CG1 VAL A 32 5.538 9.319 1.593 1.00 0.00 C ATOM 523 CG2 VAL A 32 6.016 11.561 0.616 1.00 0.00 C ATOM 0 H VAL A 32 5.939 11.588 -1.573 1.00 0.00 H new ATOM 0 HA VAL A 32 6.304 8.980 -0.787 1.00 0.00 H new ATOM 0 HB VAL A 32 4.113 10.560 0.544 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.351 9.785 2.560 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.934 8.416 1.502 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.594 9.059 1.514 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.820 12.025 1.583 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.072 11.301 0.545 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.760 12.260 -0.180 1.00 0.00 H new ATOM 533 N PRO A 33 3.157 9.473 -1.698 1.00 0.00 N ATOM 534 CA PRO A 33 1.920 8.797 -2.127 1.00 0.00 C ATOM 535 C PRO A 33 2.073 8.284 -3.562 1.00 0.00 C ATOM 536 O PRO A 33 2.292 9.048 -4.481 1.00 0.00 O ATOM 537 CB PRO A 33 0.861 9.900 -2.049 1.00 0.00 C ATOM 538 CG PRO A 33 1.622 11.245 -2.139 1.00 0.00 C ATOM 539 CD PRO A 33 3.086 10.952 -1.759 1.00 0.00 C ATOM 0 HA PRO A 33 1.666 7.931 -1.517 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.142 9.806 -2.863 1.00 0.00 H new ATOM 0 HB3 PRO A 33 0.299 9.833 -1.117 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.559 11.659 -3.145 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.187 11.982 -1.464 1.00 0.00 H new ATOM 0 HD2 PRO A 33 3.778 11.354 -2.500 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.347 11.403 -0.802 1.00 0.00 H new ATOM 547 N VAL A 34 1.965 6.998 -3.764 1.00 0.00 N ATOM 548 CA VAL A 34 2.113 6.454 -5.143 1.00 0.00 C ATOM 549 C VAL A 34 0.982 5.466 -5.446 1.00 0.00 C ATOM 550 O VAL A 34 0.085 5.759 -6.212 1.00 0.00 O ATOM 551 CB VAL A 34 3.462 5.751 -5.275 1.00 0.00 C ATOM 552 CG1 VAL A 34 3.724 5.412 -6.742 1.00 0.00 C ATOM 553 CG2 VAL A 34 4.569 6.674 -4.761 1.00 0.00 C ATOM 0 H VAL A 34 1.782 6.305 -3.038 1.00 0.00 H new ATOM 0 HA VAL A 34 2.062 7.277 -5.856 1.00 0.00 H new ATOM 0 HB VAL A 34 3.450 4.832 -4.688 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.687 4.910 -6.833 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.936 4.754 -7.110 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.735 6.329 -7.331 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.533 6.173 -4.855 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.579 7.592 -5.348 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.385 6.914 -3.714 1.00 0.00 H new ATOM 563 N LYS A 35 1.008 4.294 -4.862 1.00 0.00 N ATOM 564 CA LYS A 35 -0.080 3.310 -5.143 1.00 0.00 C ATOM 565 C LYS A 35 -0.196 2.303 -3.995 1.00 0.00 C ATOM 566 O LYS A 35 0.616 2.276 -3.093 1.00 0.00 O ATOM 567 CB LYS A 35 0.235 2.565 -6.440 1.00 0.00 C ATOM 568 CG LYS A 35 -0.646 3.110 -7.563 1.00 0.00 C ATOM 569 CD LYS A 35 0.176 4.046 -8.450 1.00 0.00 C ATOM 570 CE LYS A 35 -0.679 5.247 -8.854 1.00 0.00 C ATOM 571 NZ LYS A 35 0.196 6.312 -9.420 1.00 0.00 N ATOM 0 H LYS A 35 1.727 3.979 -4.210 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.025 3.845 -5.241 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.287 2.687 -6.696 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.060 1.497 -6.311 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.046 2.288 -8.157 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.498 3.645 -7.144 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.065 4.382 -7.917 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.519 3.515 -9.338 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.425 4.945 -9.590 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.221 5.629 -7.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.385 7.129 -9.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.891 6.607 -8.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.694 5.944 -10.256 1.00 0.00 H new ATOM 585 N ARG A 36 -1.208 1.473 -4.026 1.00 0.00 N ATOM 586 CA ARG A 36 -1.387 0.463 -2.943 1.00 0.00 C ATOM 587 C ARG A 36 -2.313 -0.657 -3.431 1.00 0.00 C ATOM 588 O ARG A 36 -3.197 -0.439 -4.235 1.00 0.00 O ATOM 589 CB ARG A 36 -2.004 1.137 -1.716 1.00 0.00 C ATOM 590 CG ARG A 36 -2.083 0.132 -0.564 1.00 0.00 C ATOM 591 CD ARG A 36 -3.385 0.345 0.207 1.00 0.00 C ATOM 592 NE ARG A 36 -3.107 1.135 1.439 1.00 0.00 N ATOM 593 CZ ARG A 36 -2.589 0.551 2.486 1.00 0.00 C ATOM 594 NH1 ARG A 36 -2.141 -0.672 2.401 1.00 0.00 N ATOM 595 NH2 ARG A 36 -2.518 1.195 3.620 1.00 0.00 N ATOM 0 H ARG A 36 -1.919 1.453 -4.757 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.418 0.040 -2.678 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.404 1.998 -1.421 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.000 1.510 -1.956 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.039 -0.886 -0.951 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.229 0.257 0.101 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.109 0.868 -0.418 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.826 -0.616 0.470 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.321 2.132 1.465 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.195 -1.174 1.515 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.737 -1.125 3.221 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.867 2.151 3.686 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.114 0.742 4.440 1.00 0.00 H new ATOM 609 N GLY A 37 -2.117 -1.853 -2.946 1.00 0.00 N ATOM 610 CA GLY A 37 -2.983 -2.988 -3.373 1.00 0.00 C ATOM 611 C GLY A 37 -2.907 -4.102 -2.325 1.00 0.00 C ATOM 612 O GLY A 37 -2.457 -3.894 -1.214 1.00 0.00 O ATOM 0 H GLY A 37 -1.392 -2.093 -2.270 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.013 -2.651 -3.489 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.659 -3.363 -4.344 1.00 0.00 H new ATOM 616 N CYS A 38 -3.343 -5.284 -2.668 1.00 0.00 N ATOM 617 CA CYS A 38 -3.293 -6.408 -1.691 1.00 0.00 C ATOM 618 C CYS A 38 -1.874 -6.976 -1.646 1.00 0.00 C ATOM 619 O CYS A 38 -1.009 -6.570 -2.396 1.00 0.00 O ATOM 620 CB CYS A 38 -4.272 -7.502 -2.120 1.00 0.00 C ATOM 621 SG CYS A 38 -5.528 -7.726 -0.835 1.00 0.00 S ATOM 0 H CYS A 38 -3.731 -5.519 -3.581 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.571 -6.045 -0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.746 -7.231 -3.063 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.738 -8.437 -2.288 1.00 0.00 H new ATOM 626 N ILE A 39 -1.622 -7.906 -0.766 1.00 0.00 N ATOM 627 CA ILE A 39 -0.253 -8.483 -0.676 1.00 0.00 C ATOM 628 C ILE A 39 -0.334 -9.974 -0.344 1.00 0.00 C ATOM 629 O ILE A 39 -1.270 -10.441 0.272 1.00 0.00 O ATOM 630 CB ILE A 39 0.534 -7.728 0.409 1.00 0.00 C ATOM 631 CG1 ILE A 39 1.520 -6.778 -0.264 1.00 0.00 C ATOM 632 CG2 ILE A 39 1.306 -8.688 1.324 1.00 0.00 C ATOM 633 CD1 ILE A 39 2.467 -6.203 0.789 1.00 0.00 C ATOM 0 H ILE A 39 -2.302 -8.289 -0.109 1.00 0.00 H new ATOM 0 HA ILE A 39 0.259 -8.376 -1.632 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.178 -7.177 1.023 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.087 -7.307 -1.030 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.983 -5.973 -0.765 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.849 -8.116 2.077 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.606 -9.363 1.816 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.012 -9.268 0.730 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.173 -5.524 0.311 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.891 -5.660 1.538 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.013 -7.015 1.269 1.00 0.00 H new ATOM 645 N ASP A 40 0.671 -10.703 -0.730 1.00 0.00 N ATOM 646 CA ASP A 40 0.711 -12.162 -0.437 1.00 0.00 C ATOM 647 C ASP A 40 1.777 -12.409 0.631 1.00 0.00 C ATOM 648 O ASP A 40 1.701 -13.341 1.407 1.00 0.00 O ATOM 649 CB ASP A 40 1.072 -12.931 -1.710 1.00 0.00 C ATOM 650 CG ASP A 40 0.522 -14.355 -1.615 1.00 0.00 C ATOM 651 OD1 ASP A 40 0.494 -14.888 -0.519 1.00 0.00 O ATOM 652 OD2 ASP A 40 0.136 -14.889 -2.642 1.00 0.00 O ATOM 0 H ASP A 40 1.478 -10.347 -1.243 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.262 -12.501 -0.082 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.658 -12.427 -2.583 1.00 0.00 H new ATOM 0 HB3 ASP A 40 2.154 -12.955 -1.839 1.00 0.00 H new ATOM 657 N VAL A 41 2.771 -11.563 0.673 1.00 0.00 N ATOM 658 CA VAL A 41 3.857 -11.712 1.682 1.00 0.00 C ATOM 659 C VAL A 41 4.545 -10.355 1.862 1.00 0.00 C ATOM 660 O VAL A 41 4.892 -9.698 0.901 1.00 0.00 O ATOM 661 CB VAL A 41 4.875 -12.743 1.188 1.00 0.00 C ATOM 662 CG1 VAL A 41 4.304 -14.151 1.365 1.00 0.00 C ATOM 663 CG2 VAL A 41 5.168 -12.497 -0.294 1.00 0.00 C ATOM 0 H VAL A 41 2.877 -10.767 0.044 1.00 0.00 H new ATOM 0 HA VAL A 41 3.442 -12.048 2.632 1.00 0.00 H new ATOM 0 HB VAL A 41 5.796 -12.649 1.764 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.029 -14.885 1.013 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.092 -14.328 2.419 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.384 -14.245 0.789 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.893 -13.230 -0.648 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.246 -12.592 -0.868 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.574 -11.494 -0.423 1.00 0.00 H new ATOM 673 N CYS A 42 4.733 -9.919 3.079 1.00 0.00 N ATOM 674 CA CYS A 42 5.388 -8.596 3.296 1.00 0.00 C ATOM 675 C CYS A 42 6.745 -8.786 3.981 1.00 0.00 C ATOM 676 O CYS A 42 6.837 -8.743 5.192 1.00 0.00 O ATOM 677 CB CYS A 42 4.497 -7.720 4.180 1.00 0.00 C ATOM 678 SG CYS A 42 5.439 -6.278 4.738 1.00 0.00 S ATOM 0 H CYS A 42 4.464 -10.418 3.927 1.00 0.00 H new ATOM 0 HA CYS A 42 5.537 -8.114 2.330 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.616 -7.400 3.624 1.00 0.00 H new ATOM 0 HB3 CYS A 42 4.142 -8.291 5.038 1.00 0.00 H new ATOM 683 N PRO A 43 7.761 -8.983 3.181 1.00 0.00 N ATOM 684 CA PRO A 43 9.135 -9.172 3.675 1.00 0.00 C ATOM 685 C PRO A 43 9.754 -7.817 4.035 1.00 0.00 C ATOM 686 O PRO A 43 9.055 -6.854 4.282 1.00 0.00 O ATOM 687 CB PRO A 43 9.859 -9.802 2.481 1.00 0.00 C ATOM 688 CG PRO A 43 9.045 -9.414 1.223 1.00 0.00 C ATOM 689 CD PRO A 43 7.635 -9.036 1.710 1.00 0.00 C ATOM 0 HA PRO A 43 9.193 -9.786 4.574 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.883 -9.435 2.410 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.916 -10.885 2.588 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.512 -8.578 0.702 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.002 -10.244 0.518 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.317 -8.076 1.303 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.895 -9.774 1.400 1.00 0.00 H new ATOM 697 N LYS A 44 11.056 -7.733 4.063 1.00 0.00 N ATOM 698 CA LYS A 44 11.707 -6.437 4.402 1.00 0.00 C ATOM 699 C LYS A 44 11.652 -5.509 3.188 1.00 0.00 C ATOM 700 O LYS A 44 11.786 -5.939 2.059 1.00 0.00 O ATOM 701 CB LYS A 44 13.166 -6.684 4.791 1.00 0.00 C ATOM 702 CG LYS A 44 13.468 -5.976 6.111 1.00 0.00 C ATOM 703 CD LYS A 44 13.109 -6.899 7.277 1.00 0.00 C ATOM 704 CE LYS A 44 14.391 -7.456 7.899 1.00 0.00 C ATOM 705 NZ LYS A 44 14.342 -7.279 9.378 1.00 0.00 N ATOM 0 H LYS A 44 11.695 -8.503 3.866 1.00 0.00 H new ATOM 0 HA LYS A 44 11.183 -5.974 5.238 1.00 0.00 H new ATOM 0 HB2 LYS A 44 13.351 -7.754 4.889 1.00 0.00 H new ATOM 0 HB3 LYS A 44 13.830 -6.316 4.008 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.523 -5.706 6.158 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.898 -5.049 6.178 1.00 0.00 H new ATOM 0 HD2 LYS A 44 12.537 -6.351 8.026 1.00 0.00 H new ATOM 0 HD3 LYS A 44 12.477 -7.715 6.927 1.00 0.00 H new ATOM 0 HE2 LYS A 44 14.499 -8.512 7.652 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.260 -6.942 7.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.213 -7.657 9.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.258 -6.267 9.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 13.521 -7.789 9.762 1.00 0.00 H new ATOM 719 N ASN A 45 11.456 -4.237 3.407 1.00 0.00 N ATOM 720 CA ASN A 45 11.392 -3.284 2.262 1.00 0.00 C ATOM 721 C ASN A 45 12.800 -2.790 1.927 1.00 0.00 C ATOM 722 O ASN A 45 13.649 -2.672 2.789 1.00 0.00 O ATOM 723 CB ASN A 45 10.510 -2.093 2.639 1.00 0.00 C ATOM 724 CG ASN A 45 9.231 -2.595 3.313 1.00 0.00 C ATOM 725 OD1 ASN A 45 8.850 -3.736 3.145 1.00 0.00 O ATOM 726 ND2 ASN A 45 8.548 -1.785 4.074 1.00 0.00 N ATOM 0 H ASN A 45 11.337 -3.817 4.329 1.00 0.00 H new ATOM 0 HA ASN A 45 10.970 -3.789 1.393 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.050 -1.426 3.311 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.261 -1.515 1.749 1.00 0.00 H new ATOM 0 HD21 ASN A 45 7.694 -2.110 4.528 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.868 -0.827 4.215 1.00 0.00 H new ATOM 733 N SER A 46 13.056 -2.499 0.681 1.00 0.00 N ATOM 734 CA SER A 46 14.409 -2.012 0.292 1.00 0.00 C ATOM 735 C SER A 46 14.414 -0.481 0.275 1.00 0.00 C ATOM 736 O SER A 46 13.559 0.158 0.853 1.00 0.00 O ATOM 737 CB SER A 46 14.760 -2.540 -1.100 1.00 0.00 C ATOM 738 OG SER A 46 16.171 -2.503 -1.274 1.00 0.00 O ATOM 0 H SER A 46 12.386 -2.578 -0.084 1.00 0.00 H new ATOM 0 HA SER A 46 15.146 -2.369 1.012 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.394 -3.560 -1.218 1.00 0.00 H new ATOM 0 HB3 SER A 46 14.272 -1.936 -1.865 1.00 0.00 H new ATOM 0 HG SER A 46 16.400 -2.842 -2.164 1.00 0.00 H new ATOM 744 N ALA A 47 15.375 0.112 -0.382 1.00 0.00 N ATOM 745 CA ALA A 47 15.434 1.600 -0.433 1.00 0.00 C ATOM 746 C ALA A 47 14.943 2.087 -1.799 1.00 0.00 C ATOM 747 O ALA A 47 15.008 3.259 -2.111 1.00 0.00 O ATOM 748 CB ALA A 47 16.877 2.061 -0.217 1.00 0.00 C ATOM 0 H ALA A 47 16.120 -0.370 -0.885 1.00 0.00 H new ATOM 0 HA ALA A 47 14.798 2.014 0.349 1.00 0.00 H new ATOM 0 HB1 ALA A 47 16.921 3.149 -0.254 1.00 0.00 H new ATOM 0 HB2 ALA A 47 17.227 1.717 0.756 1.00 0.00 H new ATOM 0 HB3 ALA A 47 17.513 1.645 -0.999 1.00 0.00 H new ATOM 754 N LEU A 48 14.452 1.197 -2.617 1.00 0.00 N ATOM 755 CA LEU A 48 13.958 1.612 -3.960 1.00 0.00 C ATOM 756 C LEU A 48 12.434 1.746 -3.924 1.00 0.00 C ATOM 757 O LEU A 48 11.879 2.733 -4.365 1.00 0.00 O ATOM 758 CB LEU A 48 14.360 0.562 -4.997 1.00 0.00 C ATOM 759 CG LEU A 48 15.876 0.359 -4.954 1.00 0.00 C ATOM 760 CD1 LEU A 48 16.218 -1.063 -5.401 1.00 0.00 C ATOM 761 CD2 LEU A 48 16.551 1.360 -5.893 1.00 0.00 C ATOM 0 H LEU A 48 14.372 0.201 -2.413 1.00 0.00 H new ATOM 0 HA LEU A 48 14.397 2.572 -4.230 1.00 0.00 H new ATOM 0 HB2 LEU A 48 13.850 -0.380 -4.794 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.053 0.882 -5.993 1.00 0.00 H new ATOM 0 HG LEU A 48 16.231 0.515 -3.935 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.298 -1.204 -5.369 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.739 -1.779 -4.734 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.861 -1.220 -6.419 1.00 0.00 H new ATOM 0 HD21 LEU A 48 17.631 1.216 -5.863 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.192 1.204 -6.910 1.00 0.00 H new ATOM 0 HD23 LEU A 48 16.311 2.375 -5.576 1.00 0.00 H new ATOM 773 N VAL A 49 11.750 0.766 -3.397 1.00 0.00 N ATOM 774 CA VAL A 49 10.263 0.849 -3.331 1.00 0.00 C ATOM 775 C VAL A 49 9.821 0.951 -1.875 1.00 0.00 C ATOM 776 O VAL A 49 10.146 0.112 -1.059 1.00 0.00 O ATOM 777 CB VAL A 49 9.642 -0.406 -3.946 1.00 0.00 C ATOM 778 CG1 VAL A 49 9.720 -0.326 -5.469 1.00 0.00 C ATOM 779 CG2 VAL A 49 10.398 -1.645 -3.458 1.00 0.00 C ATOM 0 H VAL A 49 12.156 -0.086 -3.010 1.00 0.00 H new ATOM 0 HA VAL A 49 9.935 1.729 -3.884 1.00 0.00 H new ATOM 0 HB VAL A 49 8.598 -0.476 -3.642 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.277 -1.222 -5.904 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.176 0.553 -5.816 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.763 -0.252 -5.776 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.954 -2.538 -3.897 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.444 -1.575 -3.757 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.335 -1.705 -2.371 1.00 0.00 H new ATOM 789 N LYS A 50 9.064 1.958 -1.539 1.00 0.00 N ATOM 790 CA LYS A 50 8.593 2.082 -0.135 1.00 0.00 C ATOM 791 C LYS A 50 7.411 1.138 0.057 1.00 0.00 C ATOM 792 O LYS A 50 6.284 1.460 -0.257 1.00 0.00 O ATOM 793 CB LYS A 50 8.152 3.514 0.146 1.00 0.00 C ATOM 794 CG LYS A 50 9.041 4.117 1.236 1.00 0.00 C ATOM 795 CD LYS A 50 8.789 5.623 1.328 1.00 0.00 C ATOM 796 CE LYS A 50 9.449 6.173 2.593 1.00 0.00 C ATOM 797 NZ LYS A 50 10.793 5.553 2.763 1.00 0.00 N ATOM 0 H LYS A 50 8.754 2.695 -2.172 1.00 0.00 H new ATOM 0 HA LYS A 50 9.401 1.826 0.551 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.218 4.111 -0.763 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.109 3.529 0.463 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.830 3.643 2.195 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.090 3.927 1.010 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.191 6.124 0.448 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.718 5.823 1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.543 7.257 2.525 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.826 5.961 3.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.387 6.169 3.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 10.692 4.626 3.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 11.239 5.431 1.832 1.00 0.00 H new ATOM 811 N TYR A 51 7.670 -0.033 0.554 1.00 0.00 N ATOM 812 CA TYR A 51 6.574 -1.020 0.752 1.00 0.00 C ATOM 813 C TYR A 51 5.801 -0.688 2.028 1.00 0.00 C ATOM 814 O TYR A 51 6.170 -1.086 3.115 1.00 0.00 O ATOM 815 CB TYR A 51 7.173 -2.422 0.858 1.00 0.00 C ATOM 816 CG TYR A 51 6.927 -3.170 -0.431 1.00 0.00 C ATOM 817 CD1 TYR A 51 7.478 -2.703 -1.632 1.00 0.00 C ATOM 818 CD2 TYR A 51 6.147 -4.331 -0.424 1.00 0.00 C ATOM 819 CE1 TYR A 51 7.245 -3.400 -2.824 1.00 0.00 C ATOM 820 CE2 TYR A 51 5.913 -5.026 -1.615 1.00 0.00 C ATOM 821 CZ TYR A 51 6.462 -4.561 -2.816 1.00 0.00 C ATOM 822 OH TYR A 51 6.233 -5.247 -3.991 1.00 0.00 O ATOM 0 H TYR A 51 8.597 -0.353 0.834 1.00 0.00 H new ATOM 0 HA TYR A 51 5.890 -0.979 -0.095 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.243 -2.359 1.056 1.00 0.00 H new ATOM 0 HB3 TYR A 51 6.725 -2.959 1.694 1.00 0.00 H new ATOM 0 HD1 TYR A 51 8.081 -1.807 -1.638 1.00 0.00 H new ATOM 0 HD2 TYR A 51 5.725 -4.691 0.502 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.670 -3.042 -3.750 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.309 -5.921 -1.608 1.00 0.00 H new ATOM 0 HH TYR A 51 5.671 -6.029 -3.809 1.00 0.00 H new ATOM 832 N VAL A 52 4.724 0.036 1.896 1.00 0.00 N ATOM 833 CA VAL A 52 3.908 0.400 3.089 1.00 0.00 C ATOM 834 C VAL A 52 2.920 -0.735 3.380 1.00 0.00 C ATOM 835 O VAL A 52 1.721 -0.561 3.311 1.00 0.00 O ATOM 836 CB VAL A 52 3.150 1.693 2.784 1.00 0.00 C ATOM 837 CG1 VAL A 52 2.757 2.387 4.087 1.00 0.00 C ATOM 838 CG2 VAL A 52 4.053 2.624 1.972 1.00 0.00 C ATOM 0 H VAL A 52 4.372 0.393 1.008 1.00 0.00 H new ATOM 0 HA VAL A 52 4.546 0.550 3.960 1.00 0.00 H new ATOM 0 HB VAL A 52 2.250 1.457 2.217 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.218 3.307 3.861 1.00 0.00 H new ATOM 0 HG12 VAL A 52 2.118 1.726 4.673 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.655 2.624 4.658 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.518 3.548 1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.951 2.853 2.547 1.00 0.00 H new ATOM 0 HG23 VAL A 52 4.334 2.136 1.039 1.00 0.00 H new ATOM 848 N CYS A 53 3.422 -1.905 3.688 1.00 0.00 N ATOM 849 CA CYS A 53 2.522 -3.064 3.961 1.00 0.00 C ATOM 850 C CYS A 53 1.973 -3.000 5.389 1.00 0.00 C ATOM 851 O CYS A 53 2.626 -2.538 6.302 1.00 0.00 O ATOM 852 CB CYS A 53 3.307 -4.369 3.744 1.00 0.00 C ATOM 853 SG CYS A 53 4.031 -4.946 5.304 1.00 0.00 S ATOM 0 H CYS A 53 4.419 -2.106 3.762 1.00 0.00 H new ATOM 0 HA CYS A 53 1.674 -3.030 3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.645 -5.135 3.339 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.095 -4.207 3.009 1.00 0.00 H new ATOM 858 N CYS A 54 0.769 -3.471 5.579 1.00 0.00 N ATOM 859 CA CYS A 54 0.157 -3.456 6.935 1.00 0.00 C ATOM 860 C CYS A 54 -1.025 -4.424 6.979 1.00 0.00 C ATOM 861 O CYS A 54 -1.523 -4.872 5.956 1.00 0.00 O ATOM 862 CB CYS A 54 -0.352 -2.053 7.257 1.00 0.00 C ATOM 863 SG CYS A 54 -1.596 -1.579 6.032 1.00 0.00 S ATOM 0 H CYS A 54 0.181 -3.868 4.846 1.00 0.00 H new ATOM 0 HA CYS A 54 0.911 -3.755 7.663 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -0.782 -2.030 8.258 1.00 0.00 H new ATOM 0 HB3 CYS A 54 0.474 -1.342 7.248 1.00 0.00 H new ATOM 868 N ASN A 55 -1.492 -4.721 8.160 1.00 0.00 N ATOM 869 CA ASN A 55 -2.656 -5.633 8.305 1.00 0.00 C ATOM 870 C ASN A 55 -3.730 -4.916 9.142 1.00 0.00 C ATOM 871 O ASN A 55 -4.689 -5.515 9.589 1.00 0.00 O ATOM 872 CB ASN A 55 -2.182 -6.946 8.973 1.00 0.00 C ATOM 873 CG ASN A 55 -2.945 -7.232 10.274 1.00 0.00 C ATOM 874 OD1 ASN A 55 -4.046 -7.933 10.228 1.00 0.00 O flip ATOM 875 ND2 ASN A 55 -2.536 -6.812 11.338 1.00 0.00 N flip ATOM 0 H ASN A 55 -1.112 -4.366 9.038 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.088 -5.888 7.337 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -2.320 -7.776 8.281 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -1.115 -6.881 9.184 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -1.676 -6.265 11.374 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -3.052 -7.007 12.196 1.00 0.00 H new ATOM 882 N THR A 56 -3.569 -3.635 9.363 1.00 0.00 N ATOM 883 CA THR A 56 -4.571 -2.885 10.180 1.00 0.00 C ATOM 884 C THR A 56 -5.823 -2.576 9.346 1.00 0.00 C ATOM 885 O THR A 56 -6.081 -3.200 8.336 1.00 0.00 O ATOM 886 CB THR A 56 -3.948 -1.572 10.660 1.00 0.00 C ATOM 887 OG1 THR A 56 -3.766 -0.703 9.552 1.00 0.00 O ATOM 888 CG2 THR A 56 -2.596 -1.856 11.317 1.00 0.00 C ATOM 0 H THR A 56 -2.789 -3.078 9.014 1.00 0.00 H new ATOM 0 HA THR A 56 -4.859 -3.498 11.034 1.00 0.00 H new ATOM 0 HB THR A 56 -4.609 -1.100 11.387 1.00 0.00 H new ATOM 0 HG1 THR A 56 -3.628 -1.233 8.740 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.154 -0.920 11.658 1.00 0.00 H new ATOM 0 HG22 THR A 56 -2.738 -2.522 12.168 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.932 -2.329 10.593 1.00 0.00 H new ATOM 896 N ASP A 57 -6.612 -1.627 9.784 1.00 0.00 N ATOM 897 CA ASP A 57 -7.868 -1.278 9.051 1.00 0.00 C ATOM 898 C ASP A 57 -7.557 -0.842 7.616 1.00 0.00 C ATOM 899 O ASP A 57 -8.368 -1.000 6.724 1.00 0.00 O ATOM 900 CB ASP A 57 -8.577 -0.138 9.782 1.00 0.00 C ATOM 901 CG ASP A 57 -9.815 -0.682 10.499 1.00 0.00 C ATOM 902 OD1 ASP A 57 -10.387 -1.639 10.005 1.00 0.00 O ATOM 903 OD2 ASP A 57 -10.167 -0.133 11.530 1.00 0.00 O ATOM 0 H ASP A 57 -6.439 -1.075 10.624 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.508 -2.159 9.016 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.900 0.323 10.502 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -8.866 0.638 9.073 1.00 0.00 H new ATOM 908 N ARG A 58 -6.397 -0.299 7.378 1.00 0.00 N ATOM 909 CA ARG A 58 -6.050 0.138 5.996 1.00 0.00 C ATOM 910 C ARG A 58 -5.431 -1.035 5.240 1.00 0.00 C ATOM 911 O ARG A 58 -4.672 -0.857 4.307 1.00 0.00 O ATOM 912 CB ARG A 58 -5.043 1.289 6.063 1.00 0.00 C ATOM 913 CG ARG A 58 -5.556 2.363 7.025 1.00 0.00 C ATOM 914 CD ARG A 58 -4.402 3.286 7.422 1.00 0.00 C ATOM 915 NE ARG A 58 -3.879 2.884 8.758 1.00 0.00 N ATOM 916 CZ ARG A 58 -3.396 3.785 9.569 1.00 0.00 C ATOM 917 NH1 ARG A 58 -4.066 4.880 9.803 1.00 0.00 N ATOM 918 NH2 ARG A 58 -2.241 3.593 10.146 1.00 0.00 N ATOM 0 H ARG A 58 -5.674 -0.138 8.079 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.950 0.474 5.480 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.074 0.919 6.398 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.896 1.715 5.071 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.351 2.940 6.552 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -5.985 1.897 7.912 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.607 3.233 6.678 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -4.743 4.321 7.450 1.00 0.00 H new ATOM 0 HE ARG A 58 -3.899 1.904 9.039 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.968 5.032 9.352 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -3.688 5.584 10.437 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -1.715 2.738 9.963 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.864 4.298 10.780 1.00 0.00 H new ATOM 932 N CYS A 59 -5.736 -2.237 5.647 1.00 0.00 N ATOM 933 CA CYS A 59 -5.156 -3.429 4.972 1.00 0.00 C ATOM 934 C CYS A 59 -6.028 -4.650 5.280 1.00 0.00 C ATOM 935 O CYS A 59 -6.812 -5.088 4.462 1.00 0.00 O ATOM 936 CB CYS A 59 -3.730 -3.674 5.491 1.00 0.00 C ATOM 937 SG CYS A 59 -3.292 -2.421 6.727 1.00 0.00 S ATOM 0 H CYS A 59 -6.366 -2.444 6.422 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.122 -3.261 3.896 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.661 -4.669 5.930 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.023 -3.641 4.662 1.00 0.00 H new ATOM 942 N ASN A 60 -5.904 -5.195 6.461 1.00 0.00 N ATOM 943 CA ASN A 60 -6.730 -6.380 6.830 1.00 0.00 C ATOM 944 C ASN A 60 -6.770 -6.516 8.356 1.00 0.00 C ATOM 945 O ASN A 60 -6.280 -7.514 8.859 1.00 0.00 O ATOM 946 CB ASN A 60 -6.131 -7.649 6.214 1.00 0.00 C ATOM 947 CG ASN A 60 -4.621 -7.481 6.045 1.00 0.00 C ATOM 948 OD1 ASN A 60 -4.172 -6.593 5.350 1.00 0.00 O ATOM 949 ND2 ASN A 60 -3.812 -8.306 6.652 1.00 0.00 N ATOM 950 OXT ASN A 60 -7.291 -5.617 8.997 1.00 0.00 O ATOM 0 H ASN A 60 -5.265 -4.870 7.187 1.00 0.00 H new ATOM 0 HA ASN A 60 -7.742 -6.246 6.449 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -6.341 -8.508 6.852 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -6.594 -7.848 5.248 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.803 -8.204 6.542 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -4.189 -9.052 7.236 1.00 0.00 H new TER 957 ASN A 60