USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot 138:sc= -1.02 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.055 USER MOD Set 2.1: A 7 THR OG1 : rot 130:sc= 0.923 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.703 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 172:sc= 1.07 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 130:sc= 0.928 USER MOD Single : A 1 MET CE :methyl 176:sc= -0.0264 (180deg=-0.0585) USER MOD Single : A 1 MET N :NH3+ 169:sc= 1.22 (180deg=1.15) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 11 LYS NZ :NH3+ -143:sc= 1.18 (180deg=-0.567!) USER MOD Single : A 14 THR OG1 : rot -92:sc= 1.3 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -170:sc= 0.186 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -137:sc= 1.2 (180deg=-0.246) USER MOD Single : A 29 LYS NZ :NH3+ 138:sc= 0.764 (180deg=0.0592) USER MOD Single : A 31 GLN : amide:sc=-0.00458 X(o=-0.0046,f=-0.39) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.549 K(o=-0.55,f=-1.6) USER MOD Single : A 41 GLN : amide:sc= 0.0183 K(o=0.018,f=-4.1!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 1.08 K(o=1.1,f=-4.6!) USER MOD Single : A 59 TYR OH : rot 80:sc= 0.151 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 113:sc= 0.9 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.726 K(o=-0.73,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.911 -3.793 -2.291 1.00 0.78 N ATOM 2 CA MET A 1 12.276 -4.472 -1.140 1.00 0.70 C ATOM 3 C MET A 1 10.956 -5.109 -1.405 1.00 0.62 C ATOM 4 O MET A 1 10.089 -4.682 -2.165 1.00 0.68 O ATOM 5 CB MET A 1 12.157 -3.558 0.091 1.00 0.75 C ATOM 6 CG MET A 1 11.180 -2.380 0.129 1.00 0.79 C ATOM 7 SD MET A 1 11.880 -0.858 -0.576 1.00 1.10 S ATOM 8 CE MET A 1 10.867 0.301 0.386 1.00 0.84 C ATOM 0 H1 MET A 1 13.721 -3.232 -1.959 1.00 0.78 H new ATOM 0 H2 MET A 1 13.239 -4.504 -2.975 1.00 0.78 H new ATOM 0 H3 MET A 1 12.219 -3.165 -2.749 1.00 0.78 H new ATOM 0 HA MET A 1 12.972 -5.286 -0.938 1.00 0.70 H new ATOM 0 HB2 MET A 1 11.911 -4.199 0.937 1.00 0.75 H new ATOM 0 HB3 MET A 1 13.150 -3.150 0.278 1.00 0.75 H new ATOM 0 HG2 MET A 1 10.276 -2.646 -0.419 1.00 0.79 H new ATOM 0 HG3 MET A 1 10.883 -2.193 1.161 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.177 1.323 0.168 1.00 0.84 H new ATOM 0 HE2 MET A 1 9.818 0.175 0.119 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.997 0.102 1.450 1.00 0.84 H new ATOM 20 N GLN A 2 10.702 -6.271 -0.773 1.00 0.59 N ATOM 21 CA GLN A 2 9.451 -6.963 -0.757 1.00 0.56 C ATOM 22 C GLN A 2 8.596 -6.337 0.291 1.00 0.50 C ATOM 23 O GLN A 2 8.768 -6.609 1.478 1.00 0.60 O ATOM 24 CB GLN A 2 9.441 -8.491 -0.590 1.00 0.71 C ATOM 25 CG GLN A 2 10.117 -9.185 -1.775 1.00 1.15 C ATOM 26 CD GLN A 2 10.221 -10.668 -1.444 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.327 -11.481 -1.671 1.00 1.87 O ATOM 28 NE2 GLN A 2 11.366 -11.050 -0.818 1.00 1.72 N ATOM 0 H GLN A 2 11.421 -6.758 -0.238 1.00 0.59 H new ATOM 0 HA GLN A 2 9.076 -6.849 -1.774 1.00 0.56 H new ATOM 0 HB2 GLN A 2 9.954 -8.761 0.333 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.413 -8.842 -0.498 1.00 0.71 H new ATOM 0 HG2 GLN A 2 9.538 -9.036 -2.687 1.00 1.15 H new ATOM 0 HG3 GLN A 2 11.106 -8.762 -1.953 1.00 1.15 H new ATOM 0 HE21 GLN A 2 12.100 -10.366 -0.636 1.00 1.72 H new ATOM 0 HE22 GLN A 2 11.491 -12.021 -0.531 1.00 1.72 H new ATOM 37 N ILE A 3 7.664 -5.442 -0.080 1.00 0.44 N ATOM 38 CA ILE A 3 6.682 -5.010 0.866 1.00 0.42 C ATOM 39 C ILE A 3 5.420 -5.802 0.828 1.00 0.40 C ATOM 40 O ILE A 3 4.905 -6.082 -0.253 1.00 0.50 O ATOM 41 CB ILE A 3 6.316 -3.556 0.827 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.770 -2.997 -0.498 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.549 -2.749 1.271 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.035 -1.663 -0.384 1.00 0.72 C ATOM 0 H ILE A 3 7.589 -5.026 -1.008 1.00 0.44 H new ATOM 0 HA ILE A 3 7.212 -5.188 1.801 1.00 0.42 H new ATOM 0 HB ILE A 3 5.465 -3.455 1.501 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.600 -2.878 -1.194 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.092 -3.732 -0.933 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.313 -1.685 1.253 1.00 0.61 H new ATOM 0 HG22 ILE A 3 7.830 -3.041 2.283 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.378 -2.949 0.592 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.689 -1.353 -1.370 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.180 -1.775 0.283 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.711 -0.908 0.017 1.00 0.72 H new ATOM 56 N PHE A 4 4.904 -6.196 2.006 1.00 0.37 N ATOM 57 CA PHE A 4 3.759 -7.012 2.272 1.00 0.38 C ATOM 58 C PHE A 4 2.547 -6.182 2.514 1.00 0.39 C ATOM 59 O PHE A 4 2.430 -5.562 3.570 1.00 0.60 O ATOM 60 CB PHE A 4 3.863 -7.800 3.589 1.00 0.45 C ATOM 61 CG PHE A 4 5.024 -8.726 3.464 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.049 -9.837 2.653 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.189 -8.364 4.098 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.175 -10.616 2.526 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.310 -9.159 4.033 1.00 1.40 C ATOM 66 CZ PHE A 4 7.340 -10.176 3.109 1.00 0.85 C ATOM 0 H PHE A 4 5.347 -5.904 2.877 1.00 0.37 H new ATOM 0 HA PHE A 4 3.703 -7.659 1.397 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.001 -7.123 4.432 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.945 -8.358 3.776 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.160 -10.105 2.101 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.225 -7.440 4.656 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.145 -11.549 1.983 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.147 -8.988 4.693 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.282 -10.631 2.840 1.00 0.85 H new ATOM 76 N VAL A 5 1.601 -6.205 1.557 1.00 0.35 N ATOM 77 CA VAL A 5 0.322 -5.579 1.689 1.00 0.35 C ATOM 78 C VAL A 5 -0.692 -6.501 2.273 1.00 0.35 C ATOM 79 O VAL A 5 -1.138 -7.441 1.618 1.00 0.46 O ATOM 80 CB VAL A 5 -0.188 -4.934 0.434 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.423 -4.039 0.629 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.918 -3.978 -0.044 1.00 0.56 C ATOM 0 H VAL A 5 1.731 -6.675 0.661 1.00 0.35 H new ATOM 0 HA VAL A 5 0.487 -4.761 2.390 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.455 -5.742 -0.247 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.721 -3.616 -0.330 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.243 -4.633 1.034 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.182 -3.233 1.322 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.598 -3.480 -0.959 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.112 -3.232 0.727 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.829 -4.544 -0.239 1.00 0.56 H new ATOM 92 N LYS A 6 -0.991 -6.319 3.572 1.00 0.36 N ATOM 93 CA LYS A 6 -2.048 -7.027 4.226 1.00 0.39 C ATOM 94 C LYS A 6 -3.352 -6.436 3.811 1.00 0.46 C ATOM 95 O LYS A 6 -3.559 -5.238 3.625 1.00 0.53 O ATOM 96 CB LYS A 6 -2.059 -6.878 5.757 1.00 0.54 C ATOM 97 CG LYS A 6 -0.954 -7.694 6.431 1.00 1.22 C ATOM 98 CD LYS A 6 -1.035 -9.219 6.343 1.00 1.37 C ATOM 99 CE LYS A 6 0.053 -10.057 7.018 1.00 1.93 C ATOM 100 NZ LYS A 6 -0.094 -11.516 6.821 1.00 2.09 N ATOM 0 H LYS A 6 -0.490 -5.669 4.179 1.00 0.36 H new ATOM 0 HA LYS A 6 -1.897 -8.071 3.952 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.941 -5.826 6.018 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -3.028 -7.195 6.143 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.001 -7.385 6.002 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -0.933 -7.421 7.486 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -1.994 -9.523 6.763 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.051 -9.488 5.287 1.00 1.37 H new ATOM 0 HE2 LYS A 6 1.025 -9.746 6.635 1.00 1.93 H new ATOM 0 HE3 LYS A 6 0.049 -9.844 8.087 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 0.748 -12.003 7.190 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.938 -11.852 7.328 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.196 -11.721 5.806 1.00 2.09 H new ATOM 114 N THR A 7 -4.339 -7.325 3.603 1.00 0.58 N ATOM 115 CA THR A 7 -5.680 -6.961 3.265 1.00 0.78 C ATOM 116 C THR A 7 -6.554 -7.239 4.440 1.00 0.94 C ATOM 117 O THR A 7 -6.148 -7.985 5.329 1.00 0.99 O ATOM 118 CB THR A 7 -6.243 -7.518 1.991 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.689 -8.851 2.187 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.159 -7.487 0.901 1.00 0.92 C ATOM 0 H THR A 7 -4.199 -8.333 3.673 1.00 0.58 H new ATOM 0 HA THR A 7 -5.649 -5.896 3.035 1.00 0.78 H new ATOM 0 HB THR A 7 -7.093 -6.910 1.682 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.601 -8.945 1.840 1.00 0.90 H new ATOM 0 HG21 THR A 7 -5.564 -7.891 -0.027 1.00 0.92 H new ATOM 0 HG22 THR A 7 -4.836 -6.459 0.738 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.307 -8.089 1.218 1.00 0.92 H new ATOM 128 N LEU A 8 -7.760 -6.641 4.464 1.00 1.17 N ATOM 129 CA LEU A 8 -8.748 -6.818 5.482 1.00 1.39 C ATOM 130 C LEU A 8 -9.354 -8.179 5.459 1.00 1.44 C ATOM 131 O LEU A 8 -9.686 -8.881 6.412 1.00 1.60 O ATOM 132 CB LEU A 8 -9.886 -5.784 5.473 1.00 1.66 C ATOM 133 CG LEU A 8 -9.280 -4.464 5.983 1.00 2.11 C ATOM 134 CD1 LEU A 8 -9.859 -3.228 5.275 1.00 2.53 C ATOM 135 CD2 LEU A 8 -9.514 -4.384 7.500 1.00 2.43 C ATOM 0 H LEU A 8 -8.061 -5.998 3.731 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.178 -6.671 6.399 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.292 -5.662 4.469 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.708 -6.106 6.112 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.214 -4.462 5.757 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -9.394 -2.328 5.676 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -9.659 -3.294 4.206 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -10.936 -3.185 5.440 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -9.092 -3.455 7.885 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -10.584 -4.409 7.705 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -9.031 -5.231 7.988 1.00 2.43 H new ATOM 147 N THR A 9 -9.428 -8.677 4.212 1.00 1.41 N ATOM 148 CA THR A 9 -10.022 -9.886 3.730 1.00 1.51 C ATOM 149 C THR A 9 -9.322 -11.148 4.097 1.00 1.37 C ATOM 150 O THR A 9 -9.946 -12.186 4.311 1.00 1.62 O ATOM 151 CB THR A 9 -10.363 -9.929 2.270 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.203 -9.908 1.452 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.219 -8.733 1.819 1.00 2.08 C ATOM 0 H THR A 9 -9.013 -8.156 3.440 1.00 1.41 H new ATOM 0 HA THR A 9 -10.959 -9.842 4.285 1.00 1.51 H new ATOM 0 HB THR A 9 -10.917 -10.860 2.152 1.00 1.65 H new ATOM 0 HG1 THR A 9 -9.467 -9.939 0.509 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.433 -8.820 0.754 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.155 -8.724 2.378 1.00 2.08 H new ATOM 0 HG23 THR A 9 -10.676 -7.806 2.005 1.00 2.08 H new ATOM 161 N GLY A 10 -7.978 -11.121 4.149 1.00 1.18 N ATOM 162 CA GLY A 10 -7.180 -12.187 4.672 1.00 1.22 C ATOM 163 C GLY A 10 -5.975 -12.584 3.891 1.00 0.99 C ATOM 164 O GLY A 10 -5.547 -13.724 4.067 1.00 1.31 O ATOM 0 H GLY A 10 -7.428 -10.330 3.815 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.855 -11.905 5.674 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.817 -13.065 4.779 1.00 1.22 H new ATOM 168 N LYS A 11 -5.489 -11.774 2.933 1.00 0.73 N ATOM 169 CA LYS A 11 -4.354 -12.177 2.161 1.00 0.60 C ATOM 170 C LYS A 11 -3.216 -11.245 2.397 1.00 0.51 C ATOM 171 O LYS A 11 -3.394 -10.210 3.037 1.00 0.63 O ATOM 172 CB LYS A 11 -4.778 -12.348 0.692 1.00 0.75 C ATOM 173 CG LYS A 11 -5.077 -11.024 -0.013 1.00 0.87 C ATOM 174 CD LYS A 11 -5.093 -11.096 -1.542 1.00 1.04 C ATOM 175 CE LYS A 11 -6.297 -11.803 -2.169 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.095 -11.920 -3.630 1.00 1.40 N ATOM 0 H LYS A 11 -5.872 -10.859 2.696 1.00 0.73 H new ATOM 0 HA LYS A 11 -3.981 -13.152 2.475 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -3.987 -12.868 0.152 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.664 -12.982 0.649 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -6.045 -10.658 0.329 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.332 -10.290 0.294 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -5.049 -10.080 -1.934 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -4.187 -11.604 -1.871 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -6.422 -12.792 -1.728 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -7.209 -11.244 -1.961 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -7.004 -11.788 -4.118 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -5.423 -11.192 -3.947 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -5.716 -12.862 -3.854 1.00 1.40 H new ATOM 190 N THR A 12 -2.064 -11.650 1.835 1.00 0.49 N ATOM 191 CA THR A 12 -0.804 -10.975 1.820 1.00 0.48 C ATOM 192 C THR A 12 -0.269 -10.751 0.447 1.00 0.52 C ATOM 193 O THR A 12 0.285 -11.694 -0.116 1.00 0.72 O ATOM 194 CB THR A 12 0.215 -11.648 2.691 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.336 -11.828 3.988 1.00 0.77 O ATOM 196 CG2 THR A 12 1.473 -10.773 2.838 1.00 0.78 C ATOM 0 H THR A 12 -2.013 -12.541 1.342 1.00 0.49 H new ATOM 0 HA THR A 12 -1.004 -9.990 2.242 1.00 0.48 H new ATOM 0 HB THR A 12 0.482 -12.600 2.233 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.211 -12.758 4.270 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.198 -11.282 3.474 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.912 -10.598 1.856 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.202 -9.818 3.289 1.00 0.78 H new ATOM 204 N ILE A 13 -0.302 -9.504 -0.059 1.00 0.48 N ATOM 205 CA ILE A 13 0.197 -9.134 -1.347 1.00 0.55 C ATOM 206 C ILE A 13 1.627 -8.728 -1.239 1.00 0.51 C ATOM 207 O ILE A 13 1.867 -7.647 -0.704 1.00 0.56 O ATOM 208 CB ILE A 13 -0.440 -8.016 -2.119 1.00 0.69 C ATOM 209 CG1 ILE A 13 -1.950 -7.963 -1.830 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.202 -8.345 -3.602 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.661 -6.844 -2.588 1.00 1.55 C ATOM 0 H ILE A 13 -0.696 -8.716 0.456 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.027 -10.047 -1.899 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.019 -7.049 -1.845 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.400 -8.919 -2.098 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.105 -7.826 -0.760 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.644 -7.566 -4.223 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.869 -8.399 -3.795 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.663 -9.304 -3.841 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.723 -6.857 -2.344 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.234 -5.883 -2.302 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.533 -6.993 -3.660 1.00 1.55 H new ATOM 223 N THR A 14 2.559 -9.563 -1.732 1.00 0.55 N ATOM 224 CA THR A 14 3.971 -9.369 -1.625 1.00 0.54 C ATOM 225 C THR A 14 4.427 -8.780 -2.917 1.00 0.55 C ATOM 226 O THR A 14 4.535 -9.381 -3.984 1.00 0.72 O ATOM 227 CB THR A 14 4.647 -10.659 -1.267 1.00 0.67 C ATOM 228 OG1 THR A 14 4.202 -11.154 -0.013 1.00 1.08 O ATOM 229 CG2 THR A 14 6.180 -10.558 -1.198 1.00 1.03 C ATOM 0 H THR A 14 2.314 -10.418 -2.231 1.00 0.55 H new ATOM 0 HA THR A 14 4.236 -8.682 -0.822 1.00 0.54 H new ATOM 0 HB THR A 14 4.374 -11.336 -2.076 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.789 -10.820 0.697 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.597 -11.530 -0.934 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.568 -10.248 -2.168 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.463 -9.825 -0.443 1.00 1.03 H new ATOM 237 N LEU A 15 4.625 -7.451 -2.855 1.00 0.50 N ATOM 238 CA LEU A 15 5.045 -6.645 -3.958 1.00 0.55 C ATOM 239 C LEU A 15 6.494 -6.307 -3.872 1.00 0.52 C ATOM 240 O LEU A 15 6.976 -5.994 -2.785 1.00 0.58 O ATOM 241 CB LEU A 15 4.280 -5.310 -3.948 1.00 0.69 C ATOM 242 CG LEU A 15 2.745 -5.295 -4.035 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.238 -3.845 -3.960 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.247 -5.719 -5.426 1.00 1.55 C ATOM 0 H LEU A 15 4.486 -6.915 -1.998 1.00 0.50 H new ATOM 0 HA LEU A 15 4.849 -7.219 -4.863 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.556 -4.786 -3.033 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.656 -4.716 -4.781 1.00 0.69 H new ATOM 0 HG LEU A 15 2.401 -5.952 -3.236 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.150 -3.836 -4.022 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.551 -3.398 -3.016 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.653 -3.271 -4.789 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.157 -5.695 -5.445 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.638 -5.033 -6.177 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.592 -6.730 -5.643 1.00 1.55 H new ATOM 256 N GLU A 16 7.248 -6.279 -4.986 1.00 0.59 N ATOM 257 CA GLU A 16 8.533 -5.661 -5.092 1.00 0.63 C ATOM 258 C GLU A 16 8.560 -4.225 -5.484 1.00 0.65 C ATOM 259 O GLU A 16 8.082 -3.870 -6.561 1.00 0.81 O ATOM 260 CB GLU A 16 9.300 -6.475 -6.147 1.00 0.76 C ATOM 261 CG GLU A 16 9.432 -7.987 -5.957 1.00 1.41 C ATOM 262 CD GLU A 16 10.294 -8.785 -6.926 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.532 -8.546 -6.921 1.00 1.95 O ATOM 264 OE2 GLU A 16 9.817 -9.700 -7.649 1.00 1.92 O ATOM 0 H GLU A 16 6.944 -6.711 -5.859 1.00 0.59 H new ATOM 0 HA GLU A 16 8.969 -5.664 -4.093 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.819 -6.304 -7.110 1.00 0.76 H new ATOM 0 HB3 GLU A 16 10.306 -6.062 -6.216 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.821 -8.159 -4.954 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.428 -8.410 -5.986 1.00 1.41 H new ATOM 271 N VAL A 17 9.038 -3.328 -4.603 1.00 0.61 N ATOM 272 CA VAL A 17 9.219 -1.918 -4.768 1.00 0.63 C ATOM 273 C VAL A 17 10.614 -1.532 -4.416 1.00 0.65 C ATOM 274 O VAL A 17 11.381 -2.389 -3.980 1.00 0.76 O ATOM 275 CB VAL A 17 8.285 -1.096 -3.931 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.842 -1.542 -4.218 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.611 -1.123 -2.427 1.00 0.92 C ATOM 0 H VAL A 17 9.329 -3.627 -3.672 1.00 0.61 H new ATOM 0 HA VAL A 17 9.003 -1.713 -5.817 1.00 0.63 H new ATOM 0 HB VAL A 17 8.412 -0.051 -4.215 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.152 -0.952 -3.615 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.619 -1.394 -5.275 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.731 -2.597 -3.968 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.892 -0.506 -1.888 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.555 -2.148 -2.061 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.616 -0.734 -2.266 1.00 0.92 H new ATOM 287 N GLU A 18 11.087 -0.299 -4.672 1.00 0.68 N ATOM 288 CA GLU A 18 12.294 0.287 -4.178 1.00 0.74 C ATOM 289 C GLU A 18 11.978 1.567 -3.482 1.00 0.71 C ATOM 290 O GLU A 18 10.832 2.006 -3.554 1.00 0.74 O ATOM 291 CB GLU A 18 13.282 0.467 -5.343 1.00 0.88 C ATOM 292 CG GLU A 18 13.742 -0.895 -5.865 1.00 1.16 C ATOM 293 CD GLU A 18 14.678 -1.611 -4.902 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.249 -0.939 -4.003 1.00 2.35 O ATOM 295 OE2 GLU A 18 14.753 -2.869 -4.914 1.00 2.33 O ATOM 0 H GLU A 18 10.578 0.343 -5.279 1.00 0.68 H new ATOM 0 HA GLU A 18 12.771 -0.364 -3.445 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.808 1.031 -6.147 1.00 0.88 H new ATOM 0 HB3 GLU A 18 14.143 1.047 -5.012 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.869 -1.522 -6.050 1.00 1.16 H new ATOM 0 HG3 GLU A 18 14.246 -0.761 -6.822 1.00 1.16 H new ATOM 302 N PRO A 19 12.746 2.251 -2.686 1.00 0.74 N ATOM 303 CA PRO A 19 12.298 3.337 -1.864 1.00 0.74 C ATOM 304 C PRO A 19 11.910 4.549 -2.641 1.00 0.70 C ATOM 305 O PRO A 19 10.994 5.254 -2.220 1.00 0.74 O ATOM 306 CB PRO A 19 13.430 3.672 -0.897 1.00 0.86 C ATOM 307 CG PRO A 19 14.204 2.346 -0.811 1.00 0.95 C ATOM 308 CD PRO A 19 13.997 1.699 -2.191 1.00 0.82 C ATOM 0 HA PRO A 19 11.395 3.024 -1.340 1.00 0.74 H new ATOM 0 HB2 PRO A 19 14.056 4.483 -1.271 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.052 3.984 0.077 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.261 2.514 -0.604 1.00 0.95 H new ATOM 0 HG3 PRO A 19 13.820 1.712 -0.012 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.823 1.931 -2.863 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.945 0.613 -2.113 1.00 0.82 H new ATOM 316 N SER A 20 12.504 4.786 -3.824 1.00 0.70 N ATOM 317 CA SER A 20 12.097 6.000 -4.461 1.00 0.74 C ATOM 318 C SER A 20 10.839 5.807 -5.234 1.00 0.71 C ATOM 319 O SER A 20 10.376 6.770 -5.843 1.00 0.80 O ATOM 320 CB SER A 20 13.066 6.611 -5.486 1.00 0.89 C ATOM 321 OG SER A 20 14.376 6.819 -4.981 1.00 1.45 O ATOM 0 H SER A 20 13.195 4.207 -4.301 1.00 0.70 H new ATOM 0 HA SER A 20 12.016 6.671 -3.606 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.121 5.956 -6.355 1.00 0.89 H new ATOM 0 HB3 SER A 20 12.663 7.564 -5.830 1.00 0.89 H new ATOM 0 HG SER A 20 14.939 7.207 -5.683 1.00 1.45 H new ATOM 327 N ASP A 21 10.151 4.652 -5.189 1.00 0.70 N ATOM 328 CA ASP A 21 8.873 4.446 -5.796 1.00 0.73 C ATOM 329 C ASP A 21 7.854 5.178 -4.993 1.00 0.64 C ATOM 330 O ASP A 21 7.875 5.317 -3.770 1.00 0.66 O ATOM 331 CB ASP A 21 8.399 2.990 -5.948 1.00 0.87 C ATOM 332 CG ASP A 21 9.393 2.179 -6.767 1.00 1.05 C ATOM 333 OD1 ASP A 21 10.012 2.779 -7.685 1.00 1.50 O ATOM 334 OD2 ASP A 21 9.542 0.939 -6.599 1.00 1.69 O ATOM 0 H ASP A 21 10.502 3.824 -4.707 1.00 0.70 H new ATOM 0 HA ASP A 21 8.989 4.812 -6.816 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.278 2.538 -4.964 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.422 2.970 -6.430 1.00 0.87 H new ATOM 339 N THR A 22 6.864 5.762 -5.692 1.00 0.63 N ATOM 340 CA THR A 22 5.805 6.534 -5.120 1.00 0.58 C ATOM 341 C THR A 22 4.718 5.619 -4.669 1.00 0.53 C ATOM 342 O THR A 22 4.526 4.488 -5.115 1.00 0.58 O ATOM 343 CB THR A 22 5.087 7.458 -6.059 1.00 0.63 C ATOM 344 OG1 THR A 22 4.564 6.907 -7.258 1.00 0.70 O ATOM 345 CG2 THR A 22 6.125 8.520 -6.460 1.00 0.75 C ATOM 0 H THR A 22 6.799 5.692 -6.708 1.00 0.63 H new ATOM 0 HA THR A 22 6.307 7.111 -4.343 1.00 0.58 H new ATOM 0 HB THR A 22 4.207 7.810 -5.521 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.265 7.631 -7.847 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.670 9.232 -7.148 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.470 9.046 -5.570 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.972 8.036 -6.947 1.00 0.75 H new ATOM 353 N ILE A 23 3.811 6.158 -3.836 1.00 0.51 N ATOM 354 CA ILE A 23 2.682 5.402 -3.389 1.00 0.48 C ATOM 355 C ILE A 23 1.699 5.161 -4.483 1.00 0.48 C ATOM 356 O ILE A 23 1.133 4.074 -4.591 1.00 0.51 O ATOM 357 CB ILE A 23 2.140 5.865 -2.070 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.085 5.312 -0.989 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.747 5.253 -1.849 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.844 6.441 -0.295 1.00 0.73 C ATOM 0 H ILE A 23 3.858 7.110 -3.474 1.00 0.51 H new ATOM 0 HA ILE A 23 3.026 4.398 -3.141 1.00 0.48 H new ATOM 0 HB ILE A 23 2.069 6.952 -2.036 1.00 0.52 H new ATOM 0 HG12 ILE A 23 2.511 4.749 -0.253 1.00 0.60 H new ATOM 0 HG13 ILE A 23 3.793 4.617 -1.441 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.350 5.588 -0.891 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.079 5.571 -2.649 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.823 4.166 -1.850 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.505 6.022 0.464 1.00 0.73 H new ATOM 0 HD12 ILE A 23 4.436 6.987 -1.030 1.00 0.73 H new ATOM 0 HD13 ILE A 23 3.134 7.121 0.177 1.00 0.73 H new ATOM 372 N GLU A 24 1.617 6.080 -5.461 1.00 0.50 N ATOM 373 CA GLU A 24 0.949 5.836 -6.701 1.00 0.53 C ATOM 374 C GLU A 24 1.419 4.606 -7.398 1.00 0.50 C ATOM 375 O GLU A 24 0.629 3.809 -7.900 1.00 0.55 O ATOM 376 CB GLU A 24 1.034 7.050 -7.642 1.00 0.64 C ATOM 377 CG GLU A 24 0.214 6.825 -8.914 1.00 0.95 C ATOM 378 CD GLU A 24 0.084 8.071 -9.778 1.00 1.05 C ATOM 379 OE1 GLU A 24 -0.050 9.175 -9.187 1.00 1.62 O ATOM 380 OE2 GLU A 24 0.097 7.987 -11.036 1.00 1.56 O ATOM 0 H GLU A 24 2.024 7.013 -5.389 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.095 5.669 -6.437 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.672 7.939 -7.126 1.00 0.64 H new ATOM 0 HB3 GLU A 24 2.075 7.236 -7.906 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.678 6.032 -9.501 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.782 6.477 -8.639 1.00 0.95 H new ATOM 387 N ASN A 25 2.744 4.402 -7.506 1.00 0.51 N ATOM 388 CA ASN A 25 3.291 3.228 -8.110 1.00 0.52 C ATOM 389 C ASN A 25 2.976 1.926 -7.458 1.00 0.47 C ATOM 390 O ASN A 25 2.592 0.982 -8.145 1.00 0.53 O ATOM 391 CB ASN A 25 4.817 3.407 -8.187 1.00 0.64 C ATOM 392 CG ASN A 25 5.512 2.510 -9.202 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.935 1.379 -8.965 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.611 3.064 -10.440 1.00 1.57 N ATOM 0 H ASN A 25 3.445 5.062 -7.169 1.00 0.51 H new ATOM 0 HA ASN A 25 2.812 3.151 -9.086 1.00 0.52 H new ATOM 0 HB2 ASN A 25 5.035 4.447 -8.431 1.00 0.64 H new ATOM 0 HB3 ASN A 25 5.242 3.215 -7.202 1.00 0.64 H new ATOM 0 HD21 ASN A 25 6.044 2.540 -11.200 1.00 1.57 H new ATOM 0 HD22 ASN A 25 5.252 4.004 -10.608 1.00 1.57 H new ATOM 401 N VAL A 26 2.939 1.852 -6.115 1.00 0.45 N ATOM 402 CA VAL A 26 2.543 0.791 -5.241 1.00 0.44 C ATOM 403 C VAL A 26 1.109 0.439 -5.433 1.00 0.40 C ATOM 404 O VAL A 26 0.782 -0.713 -5.715 1.00 0.44 O ATOM 405 CB VAL A 26 2.824 1.164 -3.815 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.311 0.035 -2.906 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.326 1.449 -3.654 1.00 0.62 C ATOM 0 H VAL A 26 3.232 2.661 -5.567 1.00 0.45 H new ATOM 0 HA VAL A 26 3.129 -0.094 -5.488 1.00 0.44 H new ATOM 0 HB VAL A 26 2.302 2.076 -3.524 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.507 0.289 -1.864 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.238 -0.092 -3.053 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.823 -0.894 -3.155 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.536 1.721 -2.619 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.896 0.558 -3.918 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.613 2.271 -4.310 1.00 0.62 H new ATOM 417 N LYS A 27 0.250 1.473 -5.481 1.00 0.40 N ATOM 418 CA LYS A 27 -1.163 1.365 -5.677 1.00 0.41 C ATOM 419 C LYS A 27 -1.478 0.835 -7.033 1.00 0.38 C ATOM 420 O LYS A 27 -2.382 0.006 -7.137 1.00 0.42 O ATOM 421 CB LYS A 27 -1.889 2.709 -5.514 1.00 0.51 C ATOM 422 CG LYS A 27 -2.074 3.163 -4.064 1.00 0.76 C ATOM 423 CD LYS A 27 -2.543 4.609 -3.900 1.00 0.82 C ATOM 424 CE LYS A 27 -3.004 5.122 -2.534 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.249 5.920 -2.580 1.00 1.11 N ATOM 0 H LYS A 27 0.560 2.439 -5.377 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.514 0.678 -4.906 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.331 3.475 -6.052 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -2.869 2.637 -5.986 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.796 2.505 -3.581 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.128 3.040 -3.536 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -1.726 5.252 -4.227 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.367 4.762 -4.597 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.154 4.271 -1.870 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.211 5.730 -2.099 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -4.149 6.755 -1.968 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.429 6.227 -3.557 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -5.046 5.340 -2.247 1.00 1.11 H new ATOM 439 N ALA A 28 -0.703 1.188 -8.074 1.00 0.39 N ATOM 440 CA ALA A 28 -0.809 0.677 -9.406 1.00 0.39 C ATOM 441 C ALA A 28 -0.615 -0.797 -9.501 1.00 0.36 C ATOM 442 O ALA A 28 -1.343 -1.381 -10.302 1.00 0.42 O ATOM 443 CB ALA A 28 0.163 1.425 -10.335 1.00 0.51 C ATOM 0 H ALA A 28 0.045 1.874 -7.979 1.00 0.39 H new ATOM 0 HA ALA A 28 -1.834 0.856 -9.729 1.00 0.39 H new ATOM 0 HB1 ALA A 28 0.076 1.030 -11.347 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.081 2.487 -10.338 1.00 0.51 H new ATOM 0 HB3 ALA A 28 1.184 1.289 -9.979 1.00 0.51 H new ATOM 449 N LYS A 29 0.269 -1.396 -8.682 1.00 0.39 N ATOM 450 CA LYS A 29 0.349 -2.823 -8.736 1.00 0.43 C ATOM 451 C LYS A 29 -0.765 -3.619 -8.148 1.00 0.44 C ATOM 452 O LYS A 29 -1.023 -4.730 -8.609 1.00 0.54 O ATOM 453 CB LYS A 29 1.621 -3.188 -7.954 1.00 0.54 C ATOM 454 CG LYS A 29 2.861 -2.427 -8.428 1.00 0.65 C ATOM 455 CD LYS A 29 4.102 -2.791 -7.611 1.00 1.08 C ATOM 456 CE LYS A 29 5.450 -2.148 -7.943 1.00 1.24 C ATOM 457 NZ LYS A 29 6.349 -3.006 -8.746 1.00 1.44 N ATOM 0 H LYS A 29 0.892 -0.930 -8.022 1.00 0.39 H new ATOM 0 HA LYS A 29 0.322 -3.078 -9.796 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.460 -2.983 -6.896 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.802 -4.259 -8.048 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.042 -2.647 -9.480 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.679 -1.355 -8.354 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.882 -2.564 -6.568 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.232 -3.871 -7.681 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.273 -1.219 -8.485 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.953 -1.884 -7.013 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.810 -2.433 -9.481 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 7.073 -3.424 -8.128 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.796 -3.764 -9.194 1.00 1.44 H new ATOM 471 N ILE A 30 -1.573 -3.036 -7.245 1.00 0.41 N ATOM 472 CA ILE A 30 -2.762 -3.587 -6.672 1.00 0.44 C ATOM 473 C ILE A 30 -3.923 -3.464 -7.600 1.00 0.45 C ATOM 474 O ILE A 30 -4.795 -4.325 -7.693 1.00 0.56 O ATOM 475 CB ILE A 30 -3.005 -3.069 -5.286 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.802 -3.156 -4.331 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.171 -3.841 -4.646 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.799 -2.396 -3.005 1.00 1.32 C ATOM 0 H ILE A 30 -1.377 -2.101 -6.887 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.618 -4.660 -6.542 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.223 -2.009 -5.418 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.655 -4.210 -4.096 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.925 -2.829 -4.890 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.347 -3.464 -3.639 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.070 -3.705 -5.247 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.923 -4.901 -4.599 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.864 -2.587 -2.478 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.895 -1.327 -3.198 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.636 -2.731 -2.392 1.00 1.32 H new ATOM 490 N GLN A 31 -3.999 -2.385 -8.399 1.00 0.41 N ATOM 491 CA GLN A 31 -4.983 -2.157 -9.411 1.00 0.48 C ATOM 492 C GLN A 31 -5.079 -3.282 -10.383 1.00 0.52 C ATOM 493 O GLN A 31 -6.130 -3.870 -10.632 1.00 0.66 O ATOM 494 CB GLN A 31 -4.867 -0.799 -10.125 1.00 0.52 C ATOM 495 CG GLN A 31 -5.767 -0.621 -11.349 1.00 0.70 C ATOM 496 CD GLN A 31 -5.722 0.825 -11.822 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.790 1.597 -11.599 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.735 1.228 -12.633 1.00 1.43 N ATOM 0 H GLN A 31 -3.327 -1.621 -8.333 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.923 -2.114 -8.861 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.097 -0.010 -9.409 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.831 -0.657 -10.433 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.441 -1.285 -12.150 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.791 -0.900 -11.101 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.514 0.599 -12.827 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.716 2.160 -13.048 1.00 1.43 H new ATOM 507 N ASP A 32 -3.905 -3.805 -10.778 1.00 0.50 N ATOM 508 CA ASP A 32 -3.776 -5.010 -11.538 1.00 0.60 C ATOM 509 C ASP A 32 -4.159 -6.283 -10.865 1.00 0.65 C ATOM 510 O ASP A 32 -4.936 -7.102 -11.353 1.00 0.81 O ATOM 511 CB ASP A 32 -2.372 -5.095 -12.161 1.00 0.67 C ATOM 512 CG ASP A 32 -2.110 -4.178 -13.347 1.00 0.91 C ATOM 513 OD1 ASP A 32 -3.050 -3.970 -14.159 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.972 -3.643 -13.423 1.00 1.51 O ATOM 0 H ASP A 32 -3.008 -3.371 -10.559 1.00 0.50 H new ATOM 0 HA ASP A 32 -4.536 -4.920 -12.314 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.639 -4.872 -11.386 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -2.199 -6.124 -12.477 1.00 0.67 H new ATOM 519 N LYS A 33 -3.551 -6.570 -9.699 1.00 0.62 N ATOM 520 CA LYS A 33 -3.747 -7.812 -9.018 1.00 0.73 C ATOM 521 C LYS A 33 -5.138 -7.978 -8.512 1.00 0.69 C ATOM 522 O LYS A 33 -5.933 -8.754 -9.041 1.00 0.83 O ATOM 523 CB LYS A 33 -2.836 -7.824 -7.780 1.00 0.85 C ATOM 524 CG LYS A 33 -1.352 -7.864 -8.153 1.00 1.31 C ATOM 525 CD LYS A 33 -0.835 -9.195 -7.605 1.00 1.71 C ATOM 526 CE LYS A 33 0.529 -9.358 -8.278 1.00 2.26 C ATOM 527 NZ LYS A 33 1.229 -10.647 -8.085 1.00 2.62 N ATOM 0 H LYS A 33 -2.915 -5.931 -9.223 1.00 0.62 H new ATOM 0 HA LYS A 33 -3.530 -8.609 -9.729 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -3.033 -6.937 -7.177 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -3.077 -8.689 -7.162 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -1.216 -7.804 -9.233 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.814 -7.023 -7.716 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.746 -9.173 -6.519 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -1.505 -10.018 -7.853 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.398 -9.202 -9.349 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.181 -8.562 -7.917 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.138 -10.628 -8.590 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.400 -10.801 -7.071 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 0.642 -11.420 -8.458 1.00 2.62 H new ATOM 541 N GLU A 34 -5.566 -7.248 -7.465 1.00 0.63 N ATOM 542 CA GLU A 34 -6.837 -7.400 -6.831 1.00 0.67 C ATOM 543 C GLU A 34 -7.970 -6.855 -7.631 1.00 0.69 C ATOM 544 O GLU A 34 -9.101 -7.339 -7.666 1.00 0.95 O ATOM 545 CB GLU A 34 -6.876 -6.725 -5.450 1.00 0.73 C ATOM 546 CG GLU A 34 -5.765 -7.355 -4.606 1.00 0.83 C ATOM 547 CD GLU A 34 -6.012 -8.843 -4.401 1.00 0.95 C ATOM 548 OE1 GLU A 34 -7.095 -9.094 -3.808 1.00 1.48 O ATOM 549 OE2 GLU A 34 -5.210 -9.736 -4.783 1.00 1.37 O ATOM 0 H GLU A 34 -4.996 -6.516 -7.041 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.960 -8.479 -6.733 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.725 -5.649 -5.543 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.848 -6.871 -4.978 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.803 -7.207 -5.096 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.710 -6.855 -3.639 1.00 0.83 H new ATOM 556 N GLY A 35 -7.671 -5.714 -8.276 1.00 0.63 N ATOM 557 CA GLY A 35 -8.660 -5.060 -9.076 1.00 0.68 C ATOM 558 C GLY A 35 -9.397 -3.992 -8.344 1.00 0.76 C ATOM 559 O GLY A 35 -10.562 -3.651 -8.542 1.00 1.12 O ATOM 0 H GLY A 35 -6.763 -5.251 -8.246 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -8.179 -4.625 -9.952 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.373 -5.801 -9.438 1.00 0.68 H new ATOM 563 N ILE A 36 -8.606 -3.390 -7.439 1.00 0.70 N ATOM 564 CA ILE A 36 -9.073 -2.329 -6.601 1.00 0.76 C ATOM 565 C ILE A 36 -8.585 -1.045 -7.177 1.00 0.71 C ATOM 566 O ILE A 36 -7.367 -0.932 -7.303 1.00 0.73 O ATOM 567 CB ILE A 36 -8.747 -2.417 -5.140 1.00 0.88 C ATOM 568 CG1 ILE A 36 -9.080 -3.797 -4.546 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.491 -1.328 -4.350 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.303 -4.129 -3.273 1.00 1.16 C ATOM 0 H ILE A 36 -7.630 -3.642 -7.286 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.160 -2.406 -6.603 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.671 -2.265 -5.053 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -10.147 -3.840 -4.330 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.875 -4.562 -5.295 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.240 -1.410 -3.292 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.195 -0.345 -4.718 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.566 -1.455 -4.479 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.594 -5.117 -2.917 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.234 -4.120 -3.486 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.526 -3.387 -2.507 1.00 1.16 H new ATOM 582 N PRO A 37 -9.321 -0.022 -7.499 1.00 0.75 N ATOM 583 CA PRO A 37 -8.757 1.164 -8.074 1.00 0.79 C ATOM 584 C PRO A 37 -7.859 1.932 -7.166 1.00 0.75 C ATOM 585 O PRO A 37 -7.943 1.557 -5.997 1.00 0.75 O ATOM 586 CB PRO A 37 -9.931 1.938 -8.669 1.00 0.95 C ATOM 587 CG PRO A 37 -11.007 0.852 -8.828 1.00 1.02 C ATOM 588 CD PRO A 37 -10.773 -0.040 -7.599 1.00 0.85 C ATOM 0 HA PRO A 37 -8.046 0.916 -8.862 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.261 2.742 -8.011 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.672 2.394 -9.624 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.011 1.275 -8.835 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -10.888 0.298 -9.759 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.251 0.360 -6.705 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.162 -1.048 -7.744 1.00 0.85 H new ATOM 596 N PRO A 38 -7.030 2.835 -7.596 1.00 0.81 N ATOM 597 CA PRO A 38 -6.150 3.523 -6.696 1.00 0.85 C ATOM 598 C PRO A 38 -6.824 4.597 -5.913 1.00 0.89 C ATOM 599 O PRO A 38 -6.359 4.918 -4.821 1.00 0.99 O ATOM 600 CB PRO A 38 -5.114 4.135 -7.637 1.00 1.01 C ATOM 601 CG PRO A 38 -5.693 4.176 -9.059 1.00 1.25 C ATOM 602 CD PRO A 38 -6.575 2.919 -8.975 1.00 0.98 C ATOM 0 HA PRO A 38 -5.743 2.849 -5.942 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.854 5.141 -7.307 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.197 3.547 -7.621 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.264 5.083 -9.258 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.927 4.106 -9.831 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.420 2.990 -9.660 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.012 2.029 -9.254 1.00 0.98 H new ATOM 610 N ASP A 39 -8.022 5.090 -6.277 1.00 0.96 N ATOM 611 CA ASP A 39 -8.836 5.942 -5.466 1.00 1.11 C ATOM 612 C ASP A 39 -9.350 5.185 -4.291 1.00 1.00 C ATOM 613 O ASP A 39 -9.628 5.804 -3.265 1.00 1.14 O ATOM 614 CB ASP A 39 -10.060 6.464 -6.238 1.00 1.39 C ATOM 615 CG ASP A 39 -9.593 7.618 -7.113 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.462 8.715 -6.506 1.00 2.25 O ATOM 617 OD2 ASP A 39 -9.372 7.533 -8.349 1.00 2.23 O ATOM 0 H ASP A 39 -8.444 4.884 -7.183 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.210 6.780 -5.159 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.494 5.672 -6.848 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.835 6.796 -5.548 1.00 1.39 H new ATOM 622 N GLN A 40 -9.674 3.888 -4.435 1.00 0.87 N ATOM 623 CA GLN A 40 -10.211 3.054 -3.405 1.00 0.84 C ATOM 624 C GLN A 40 -9.214 2.585 -2.404 1.00 0.67 C ATOM 625 O GLN A 40 -9.554 2.184 -1.291 1.00 0.80 O ATOM 626 CB GLN A 40 -11.062 1.955 -4.065 1.00 0.95 C ATOM 627 CG GLN A 40 -12.277 2.496 -4.822 1.00 1.32 C ATOM 628 CD GLN A 40 -13.203 1.367 -5.252 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.230 0.243 -4.755 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.036 1.708 -6.272 1.00 2.02 N ATOM 0 H GLN A 40 -9.554 3.394 -5.319 1.00 0.87 H new ATOM 0 HA GLN A 40 -10.867 3.649 -2.769 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.437 1.388 -4.755 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.402 1.260 -3.298 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.822 3.196 -4.188 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -11.945 3.052 -5.699 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.997 2.646 -6.670 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.699 1.025 -6.639 1.00 2.02 H new ATOM 639 N GLN A 41 -7.892 2.641 -2.647 1.00 0.56 N ATOM 640 CA GLN A 41 -6.897 2.082 -1.786 1.00 0.51 C ATOM 641 C GLN A 41 -6.405 3.115 -0.831 1.00 0.49 C ATOM 642 O GLN A 41 -5.896 4.172 -1.200 1.00 0.65 O ATOM 643 CB GLN A 41 -5.666 1.523 -2.520 1.00 0.67 C ATOM 644 CG GLN A 41 -6.031 0.503 -3.602 1.00 0.69 C ATOM 645 CD GLN A 41 -4.738 0.227 -4.353 1.00 0.56 C ATOM 646 OE1 GLN A 41 -3.635 -0.010 -3.864 1.00 0.66 O ATOM 647 NE2 GLN A 41 -4.875 0.180 -5.706 1.00 0.61 N ATOM 0 H GLN A 41 -7.502 3.093 -3.474 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.396 1.254 -1.282 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.115 2.346 -2.975 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -4.999 1.055 -1.796 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.431 -0.410 -3.161 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -6.797 0.897 -4.270 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -5.781 0.373 -6.134 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.072 -0.048 -6.292 1.00 0.61 H new ATOM 656 N ARG A 42 -6.560 2.842 0.476 1.00 0.47 N ATOM 657 CA ARG A 42 -5.953 3.558 1.555 1.00 0.55 C ATOM 658 C ARG A 42 -4.848 2.659 1.991 1.00 0.46 C ATOM 659 O ARG A 42 -5.108 1.566 2.494 1.00 0.52 O ATOM 660 CB ARG A 42 -6.853 3.854 2.766 1.00 0.73 C ATOM 661 CG ARG A 42 -7.928 4.897 2.457 1.00 1.04 C ATOM 662 CD ARG A 42 -9.006 4.961 3.542 1.00 1.28 C ATOM 663 NE ARG A 42 -8.265 5.315 4.785 1.00 1.69 N ATOM 664 CZ ARG A 42 -8.591 4.826 6.018 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.533 3.869 6.263 1.00 2.34 N ATOM 666 NH2 ARG A 42 -7.939 5.255 7.138 1.00 2.78 N ATOM 0 H ARG A 42 -7.146 2.073 0.799 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.662 4.547 1.201 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.331 2.931 3.093 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.238 4.206 3.594 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -7.461 5.877 2.354 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.393 4.663 1.499 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -9.763 5.708 3.305 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -9.522 4.006 3.646 1.00 1.28 H new ATOM 0 HE ARG A 42 -7.474 5.955 4.712 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -10.058 3.461 5.490 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -9.712 3.562 7.219 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -7.197 5.950 7.061 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -8.194 4.880 8.052 1.00 2.78 H new ATOM 680 N LEU A 43 -3.579 3.087 1.866 1.00 0.46 N ATOM 681 CA LEU A 43 -2.435 2.340 2.288 1.00 0.42 C ATOM 682 C LEU A 43 -2.036 3.054 3.534 1.00 0.43 C ATOM 683 O LEU A 43 -1.718 4.241 3.576 1.00 0.55 O ATOM 684 CB LEU A 43 -1.338 2.331 1.210 1.00 0.55 C ATOM 685 CG LEU A 43 -1.766 1.563 -0.053 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.566 1.410 -1.003 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.522 0.257 0.243 1.00 1.12 C ATOM 0 H LEU A 43 -3.341 3.989 1.455 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.628 1.281 2.458 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.088 3.357 0.941 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.434 1.879 1.618 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.515 2.157 -0.576 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.875 0.866 -1.895 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.200 2.396 -1.288 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.229 0.860 -0.499 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.791 -0.228 -0.695 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.885 -0.408 0.826 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -3.427 0.480 0.808 1.00 1.12 H new ATOM 699 N ILE A 44 -2.204 2.329 4.654 1.00 0.42 N ATOM 700 CA ILE A 44 -1.855 2.745 5.977 1.00 0.46 C ATOM 701 C ILE A 44 -0.591 2.025 6.299 1.00 0.42 C ATOM 702 O ILE A 44 -0.410 0.876 5.897 1.00 0.53 O ATOM 703 CB ILE A 44 -2.897 2.217 6.918 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.274 2.857 6.671 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.559 2.425 8.404 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.365 4.366 6.893 1.00 1.27 C ATOM 0 H ILE A 44 -2.609 1.393 4.634 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.768 3.829 6.056 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.920 1.148 6.707 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.572 2.643 5.645 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -5.000 2.370 7.322 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.360 2.017 9.020 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.625 1.915 8.639 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.452 3.491 8.607 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.381 4.703 6.689 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.106 4.598 7.926 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.672 4.875 6.223 1.00 1.27 H new ATOM 718 N PHE A 45 0.393 2.702 6.918 1.00 0.42 N ATOM 719 CA PHE A 45 1.633 2.136 7.348 1.00 0.46 C ATOM 720 C PHE A 45 1.746 2.569 8.769 1.00 0.68 C ATOM 721 O PHE A 45 2.025 3.735 9.046 1.00 1.50 O ATOM 722 CB PHE A 45 2.797 2.493 6.408 1.00 0.56 C ATOM 723 CG PHE A 45 4.110 2.000 6.913 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.362 0.652 7.017 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.004 2.850 7.520 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.564 0.200 7.504 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.166 2.413 8.109 1.00 1.33 C ATOM 728 CZ PHE A 45 6.494 1.082 8.006 1.00 1.02 C ATOM 0 H PHE A 45 0.318 3.697 7.129 1.00 0.42 H new ATOM 0 HA PHE A 45 1.674 1.048 7.298 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.607 2.068 5.422 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.842 3.575 6.285 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.607 -0.058 6.713 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.783 3.907 7.535 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.782 -0.858 7.493 1.00 1.20 H new ATOM 0 HE2 PHE A 45 6.807 3.100 8.641 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.468 0.733 8.315 1.00 1.02 H new ATOM 738 N ALA A 46 1.609 1.674 9.764 1.00 0.81 N ATOM 739 CA ALA A 46 1.737 1.949 11.161 1.00 0.96 C ATOM 740 C ALA A 46 0.557 2.679 11.706 1.00 0.97 C ATOM 741 O ALA A 46 -0.353 2.127 12.321 1.00 1.21 O ATOM 742 CB ALA A 46 3.144 2.406 11.580 1.00 1.20 C ATOM 0 H ALA A 46 1.395 0.694 9.579 1.00 0.81 H new ATOM 0 HA ALA A 46 1.683 1.003 11.700 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.161 2.595 12.653 1.00 1.20 H new ATOM 0 HB2 ALA A 46 3.867 1.627 11.337 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.403 3.320 11.047 1.00 1.20 H new ATOM 748 N GLY A 47 0.561 4.021 11.616 1.00 0.99 N ATOM 749 CA GLY A 47 -0.482 4.882 12.079 1.00 1.10 C ATOM 750 C GLY A 47 -0.750 6.042 11.183 1.00 1.03 C ATOM 751 O GLY A 47 -1.702 6.795 11.380 1.00 1.30 O ATOM 0 H GLY A 47 1.337 4.533 11.196 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.398 4.301 12.188 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.220 5.254 13.070 1.00 1.10 H new ATOM 755 N LYS A 48 0.003 6.099 10.069 1.00 0.98 N ATOM 756 CA LYS A 48 -0.120 7.167 9.127 1.00 1.05 C ATOM 757 C LYS A 48 -0.616 6.630 7.830 1.00 0.84 C ATOM 758 O LYS A 48 -0.255 5.525 7.426 1.00 0.81 O ATOM 759 CB LYS A 48 1.202 7.849 8.736 1.00 1.42 C ATOM 760 CG LYS A 48 1.925 8.360 9.984 1.00 1.61 C ATOM 761 CD LYS A 48 3.196 9.162 9.692 1.00 1.87 C ATOM 762 CE LYS A 48 3.940 9.823 10.854 1.00 2.22 C ATOM 763 NZ LYS A 48 5.297 10.272 10.468 1.00 2.55 N ATOM 0 H LYS A 48 0.702 5.399 9.820 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.776 7.879 9.627 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.839 7.144 8.202 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.004 8.678 8.057 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.239 8.984 10.557 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.183 7.509 10.614 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.897 8.496 9.189 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.934 9.945 8.981 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.365 10.677 11.212 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.014 9.119 11.683 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 5.763 10.713 11.287 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 5.856 9.454 10.151 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.227 10.964 9.695 1.00 2.55 H new ATOM 777 N GLN A 49 -1.498 7.360 7.123 1.00 0.84 N ATOM 778 CA GLN A 49 -1.991 7.102 5.806 1.00 0.80 C ATOM 779 C GLN A 49 -1.052 7.683 4.805 1.00 0.72 C ATOM 780 O GLN A 49 -0.579 8.816 4.883 1.00 0.83 O ATOM 781 CB GLN A 49 -3.363 7.749 5.549 1.00 1.03 C ATOM 782 CG GLN A 49 -4.066 7.192 4.310 1.00 1.67 C ATOM 783 CD GLN A 49 -5.426 7.868 4.192 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.407 7.273 4.636 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.458 9.062 3.542 1.00 2.48 N ATOM 0 H GLN A 49 -1.903 8.211 7.513 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.082 6.020 5.716 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.999 7.595 6.420 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.235 8.825 5.434 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.469 7.380 3.417 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.184 6.112 4.393 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.592 9.484 3.207 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.348 9.536 3.390 1.00 2.48 H new ATOM 794 N LEU A 50 -0.757 6.864 3.780 1.00 0.69 N ATOM 795 CA LEU A 50 0.121 7.175 2.695 1.00 0.66 C ATOM 796 C LEU A 50 -0.427 7.913 1.522 1.00 0.72 C ATOM 797 O LEU A 50 -1.271 7.347 0.828 1.00 0.90 O ATOM 798 CB LEU A 50 0.944 5.953 2.253 1.00 0.65 C ATOM 799 CG LEU A 50 1.676 5.115 3.317 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.296 3.834 2.736 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.757 5.909 4.069 1.00 0.74 C ATOM 0 H LEU A 50 -1.156 5.928 3.705 1.00 0.69 H new ATOM 0 HA LEU A 50 0.768 7.924 3.152 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.274 5.284 1.713 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.690 6.301 1.539 1.00 0.65 H new ATOM 0 HG LEU A 50 0.900 4.836 4.030 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.799 3.281 3.529 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.511 3.214 2.303 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.018 4.097 1.963 1.00 0.77 H new ATOM 0 HD21 LEU A 50 3.237 5.264 4.805 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.503 6.269 3.361 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.298 6.758 4.575 1.00 0.74 H new ATOM 813 N GLU A 51 0.142 9.087 1.198 1.00 0.70 N ATOM 814 CA GLU A 51 -0.178 9.856 0.036 1.00 0.76 C ATOM 815 C GLU A 51 0.475 9.435 -1.236 1.00 0.77 C ATOM 816 O GLU A 51 1.670 9.147 -1.251 1.00 1.23 O ATOM 817 CB GLU A 51 0.146 11.326 0.353 1.00 0.88 C ATOM 818 CG GLU A 51 -0.269 12.408 -0.647 1.00 1.35 C ATOM 819 CD GLU A 51 0.017 13.817 -0.147 1.00 1.46 C ATOM 820 OE1 GLU A 51 0.288 13.993 1.070 1.00 1.94 O ATOM 821 OE2 GLU A 51 0.028 14.765 -0.978 1.00 1.89 O ATOM 0 H GLU A 51 0.862 9.522 1.776 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.237 9.692 -0.165 1.00 0.76 H new ATOM 0 HB2 GLU A 51 -0.318 11.567 1.310 1.00 0.88 H new ATOM 0 HB3 GLU A 51 1.224 11.403 0.493 1.00 0.88 H new ATOM 0 HG2 GLU A 51 0.258 12.248 -1.588 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -1.334 12.312 -0.858 1.00 1.35 H new ATOM 828 N ASP A 52 -0.238 9.503 -2.375 1.00 0.66 N ATOM 829 CA ASP A 52 0.142 8.916 -3.622 1.00 0.65 C ATOM 830 C ASP A 52 1.344 9.529 -4.255 1.00 0.60 C ATOM 831 O ASP A 52 2.265 8.790 -4.599 1.00 0.62 O ATOM 832 CB ASP A 52 -1.041 9.196 -4.563 1.00 0.81 C ATOM 833 CG ASP A 52 -2.307 8.424 -4.220 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.909 8.699 -3.148 1.00 1.44 O ATOM 835 OD2 ASP A 52 -2.684 7.480 -4.964 1.00 1.56 O ATOM 0 H ASP A 52 -1.130 9.996 -2.427 1.00 0.66 H new ATOM 0 HA ASP A 52 0.381 7.867 -3.450 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.263 10.263 -4.542 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.745 8.952 -5.583 1.00 0.81 H new ATOM 840 N GLY A 53 1.391 10.853 -4.487 1.00 0.68 N ATOM 841 CA GLY A 53 2.575 11.506 -4.952 1.00 0.73 C ATOM 842 C GLY A 53 3.718 11.728 -4.023 1.00 0.72 C ATOM 843 O GLY A 53 4.606 12.515 -4.349 1.00 0.97 O ATOM 0 H GLY A 53 0.597 11.479 -4.350 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.952 10.930 -5.797 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.277 12.481 -5.338 1.00 0.73 H new ATOM 847 N ARG A 54 3.807 11.065 -2.856 1.00 0.64 N ATOM 848 CA ARG A 54 4.986 10.992 -2.051 1.00 0.63 C ATOM 849 C ARG A 54 5.599 9.651 -2.263 1.00 0.59 C ATOM 850 O ARG A 54 4.892 8.763 -2.738 1.00 0.62 O ATOM 851 CB ARG A 54 4.593 11.222 -0.582 1.00 0.69 C ATOM 852 CG ARG A 54 4.034 12.613 -0.280 1.00 0.82 C ATOM 853 CD ARG A 54 3.726 12.874 1.196 1.00 1.18 C ATOM 854 NE ARG A 54 5.003 13.074 1.938 1.00 1.50 N ATOM 855 CZ ARG A 54 5.178 13.312 3.270 1.00 2.00 C ATOM 856 NH1 ARG A 54 4.098 13.425 4.098 1.00 2.48 N ATOM 857 NH2 ARG A 54 6.413 13.281 3.849 1.00 2.49 N ATOM 0 H ARG A 54 3.019 10.556 -2.455 1.00 0.64 H new ATOM 0 HA ARG A 54 5.715 11.755 -2.323 1.00 0.63 H new ATOM 0 HB2 ARG A 54 3.850 10.477 -0.298 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.469 11.053 0.045 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.749 13.359 -0.625 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.121 12.756 -0.858 1.00 0.82 H new ATOM 0 HD2 ARG A 54 3.092 13.755 1.297 1.00 1.18 H new ATOM 0 HD3 ARG A 54 3.174 12.034 1.618 1.00 1.18 H new ATOM 0 HE ARG A 54 5.855 13.027 1.379 1.00 1.50 H new ATOM 0 HH11 ARG A 54 3.155 13.331 3.721 1.00 2.48 H new ATOM 0 HH12 ARG A 54 4.235 13.603 5.093 1.00 2.48 H new ATOM 0 HH21 ARG A 54 7.237 13.076 3.283 1.00 2.49 H new ATOM 0 HH22 ARG A 54 6.513 13.463 4.848 1.00 2.49 H new ATOM 871 N THR A 55 6.916 9.523 -2.017 1.00 0.63 N ATOM 872 CA THR A 55 7.696 8.325 -2.071 1.00 0.61 C ATOM 873 C THR A 55 7.625 7.487 -0.842 1.00 0.59 C ATOM 874 O THR A 55 7.243 7.933 0.239 1.00 0.64 O ATOM 875 CB THR A 55 9.155 8.603 -2.280 1.00 0.68 C ATOM 876 OG1 THR A 55 9.658 9.626 -1.433 1.00 0.75 O ATOM 877 CG2 THR A 55 9.293 9.194 -3.693 1.00 0.76 C ATOM 0 H THR A 55 7.483 10.330 -1.758 1.00 0.63 H new ATOM 0 HA THR A 55 7.255 7.790 -2.912 1.00 0.61 H new ATOM 0 HB THR A 55 9.691 7.672 -2.095 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.534 9.360 -1.083 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.341 9.415 -3.894 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.926 8.475 -4.426 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.709 10.112 -3.762 1.00 0.76 H new ATOM 885 N LEU A 56 8.009 6.204 -0.960 1.00 0.58 N ATOM 886 CA LEU A 56 8.227 5.428 0.221 1.00 0.59 C ATOM 887 C LEU A 56 9.358 5.853 1.094 1.00 0.64 C ATOM 888 O LEU A 56 9.326 5.642 2.305 1.00 0.70 O ATOM 889 CB LEU A 56 8.321 3.940 -0.157 1.00 0.60 C ATOM 890 CG LEU A 56 7.174 3.358 -1.000 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.612 1.955 -1.455 1.00 1.05 C ATOM 892 CD2 LEU A 56 5.941 3.219 -0.092 1.00 1.03 C ATOM 0 H LEU A 56 8.165 5.716 -1.842 1.00 0.58 H new ATOM 0 HA LEU A 56 7.358 5.610 0.854 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.253 3.788 -0.702 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.392 3.361 0.764 1.00 0.60 H new ATOM 0 HG LEU A 56 6.942 3.992 -1.856 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.823 1.505 -2.058 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.523 2.033 -2.048 1.00 1.05 H new ATOM 0 HD13 LEU A 56 7.800 1.331 -0.581 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.111 2.807 -0.666 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.174 2.552 0.738 1.00 1.03 H new ATOM 0 HD23 LEU A 56 5.663 4.199 0.297 1.00 1.03 H new ATOM 904 N SER A 57 10.416 6.471 0.539 1.00 0.68 N ATOM 905 CA SER A 57 11.478 7.042 1.307 1.00 0.75 C ATOM 906 C SER A 57 11.192 8.323 2.013 1.00 0.76 C ATOM 907 O SER A 57 11.835 8.636 3.014 1.00 0.84 O ATOM 908 CB SER A 57 12.655 7.240 0.337 1.00 0.84 C ATOM 909 OG SER A 57 12.330 7.956 -0.845 1.00 1.19 O ATOM 0 H SER A 57 10.536 6.576 -0.468 1.00 0.68 H new ATOM 0 HA SER A 57 11.678 6.349 2.124 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.454 7.768 0.858 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.048 6.262 0.058 1.00 0.84 H new ATOM 0 HG SER A 57 13.129 8.041 -1.406 1.00 1.19 H new ATOM 915 N ASP A 58 10.176 9.067 1.543 1.00 0.75 N ATOM 916 CA ASP A 58 9.683 10.234 2.206 1.00 0.78 C ATOM 917 C ASP A 58 9.031 9.879 3.497 1.00 0.77 C ATOM 918 O ASP A 58 9.246 10.594 4.475 1.00 0.86 O ATOM 919 CB ASP A 58 8.705 10.926 1.241 1.00 0.83 C ATOM 920 CG ASP A 58 8.267 12.333 1.621 1.00 1.23 C ATOM 921 OD1 ASP A 58 8.757 12.980 2.586 1.00 1.86 O ATOM 922 OD2 ASP A 58 7.346 12.680 0.835 1.00 1.90 O ATOM 0 H ASP A 58 9.683 8.851 0.677 1.00 0.75 H new ATOM 0 HA ASP A 58 10.499 10.911 2.457 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.168 10.966 0.255 1.00 0.83 H new ATOM 0 HB3 ASP A 58 7.815 10.303 1.150 1.00 0.83 H new ATOM 927 N TYR A 59 8.246 8.789 3.567 1.00 0.72 N ATOM 928 CA TYR A 59 7.749 8.228 4.785 1.00 0.73 C ATOM 929 C TYR A 59 8.734 7.423 5.560 1.00 0.76 C ATOM 930 O TYR A 59 8.405 7.178 6.719 1.00 0.89 O ATOM 931 CB TYR A 59 6.517 7.379 4.427 1.00 0.73 C ATOM 932 CG TYR A 59 5.305 8.202 4.156 1.00 0.67 C ATOM 933 CD1 TYR A 59 4.611 8.758 5.205 1.00 0.74 C ATOM 934 CD2 TYR A 59 4.919 8.536 2.879 1.00 0.67 C ATOM 935 CE1 TYR A 59 3.483 9.515 4.993 1.00 0.77 C ATOM 936 CE2 TYR A 59 3.757 9.237 2.660 1.00 0.70 C ATOM 937 CZ TYR A 59 3.101 9.833 3.712 1.00 0.74 C ATOM 938 OH TYR A 59 1.942 10.559 3.364 1.00 0.86 O ATOM 0 H TYR A 59 7.945 8.276 2.738 1.00 0.72 H new ATOM 0 HA TYR A 59 7.503 9.055 5.451 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.742 6.773 3.549 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.307 6.690 5.245 1.00 0.73 H new ATOM 0 HD1 TYR A 59 4.959 8.597 6.215 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.534 8.245 2.041 1.00 0.67 H new ATOM 0 HE1 TYR A 59 2.898 9.859 5.833 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.358 9.320 1.660 1.00 0.70 H new ATOM 0 HH TYR A 59 2.105 11.517 3.492 1.00 0.86 H new ATOM 948 N ASN A 60 9.844 6.974 4.946 1.00 0.74 N ATOM 949 CA ASN A 60 10.862 6.194 5.578 1.00 0.79 C ATOM 950 C ASN A 60 10.522 4.774 5.869 1.00 0.75 C ATOM 951 O ASN A 60 10.992 4.100 6.785 1.00 0.86 O ATOM 952 CB ASN A 60 11.461 6.798 6.859 1.00 0.95 C ATOM 953 CG ASN A 60 12.010 8.189 6.578 1.00 1.25 C ATOM 954 OD1 ASN A 60 13.103 8.323 6.032 1.00 1.84 O ATOM 955 ND2 ASN A 60 11.313 9.200 7.166 1.00 1.83 N ATOM 0 H ASN A 60 10.040 7.164 3.963 1.00 0.74 H new ATOM 0 HA ASN A 60 11.608 6.215 4.784 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.698 6.850 7.636 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.256 6.155 7.236 1.00 0.95 H new ATOM 0 HD21 ASN A 60 11.694 10.146 7.172 1.00 1.83 H new ATOM 0 HD22 ASN A 60 10.410 9.011 7.600 1.00 1.83 H new ATOM 962 N ILE A 61 9.726 4.127 4.998 1.00 0.67 N ATOM 963 CA ILE A 61 9.299 2.767 5.103 1.00 0.65 C ATOM 964 C ILE A 61 10.378 1.745 4.995 1.00 0.66 C ATOM 965 O ILE A 61 11.197 1.838 4.082 1.00 0.75 O ATOM 966 CB ILE A 61 8.179 2.541 4.130 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.071 3.536 4.514 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.687 1.084 4.110 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.928 3.556 3.500 1.00 0.82 C ATOM 0 H ILE A 61 9.357 4.586 4.165 1.00 0.67 H new ATOM 0 HA ILE A 61 8.944 2.619 6.123 1.00 0.65 H new ATOM 0 HB ILE A 61 8.518 2.714 3.109 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.677 3.275 5.496 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.497 4.536 4.597 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.877 0.983 3.388 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.509 0.426 3.828 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.326 0.808 5.101 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.172 4.274 3.818 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.314 3.844 2.522 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.481 2.564 3.436 1.00 0.82 H new ATOM 981 N GLN A 62 10.577 0.820 5.951 1.00 0.67 N ATOM 982 CA GLN A 62 11.608 -0.170 5.949 1.00 0.70 C ATOM 983 C GLN A 62 11.664 -1.185 4.859 1.00 0.62 C ATOM 984 O GLN A 62 10.783 -1.374 4.024 1.00 0.64 O ATOM 985 CB GLN A 62 11.576 -0.906 7.298 1.00 0.85 C ATOM 986 CG GLN A 62 11.809 0.056 8.466 1.00 1.27 C ATOM 987 CD GLN A 62 11.646 -0.642 9.810 1.00 1.57 C ATOM 988 OE1 GLN A 62 10.536 -0.718 10.335 1.00 2.08 O ATOM 989 NE2 GLN A 62 12.779 -1.044 10.445 1.00 2.16 N ATOM 0 H GLN A 62 9.980 0.761 6.776 1.00 0.67 H new ATOM 0 HA GLN A 62 12.503 0.423 5.761 1.00 0.70 H new ATOM 0 HB2 GLN A 62 10.613 -1.403 7.420 1.00 0.85 H new ATOM 0 HB3 GLN A 62 12.339 -1.684 7.308 1.00 0.85 H new ATOM 0 HG2 GLN A 62 12.811 0.479 8.395 1.00 1.27 H new ATOM 0 HG3 GLN A 62 11.106 0.887 8.399 1.00 1.27 H new ATOM 0 HE21 GLN A 62 13.682 -0.965 9.976 1.00 2.16 H new ATOM 0 HE22 GLN A 62 12.726 -1.424 11.390 1.00 2.16 H new ATOM 998 N LYS A 63 12.811 -1.877 4.726 1.00 0.64 N ATOM 999 CA LYS A 63 13.015 -2.967 3.823 1.00 0.62 C ATOM 1000 C LYS A 63 12.064 -4.075 4.122 1.00 0.59 C ATOM 1001 O LYS A 63 11.169 -4.355 3.328 1.00 0.66 O ATOM 1002 CB LYS A 63 14.485 -3.410 3.913 1.00 0.74 C ATOM 1003 CG LYS A 63 15.008 -4.553 3.041 1.00 0.89 C ATOM 1004 CD LYS A 63 16.477 -4.266 2.728 1.00 1.11 C ATOM 1005 CE LYS A 63 17.276 -5.443 2.165 1.00 1.47 C ATOM 1006 NZ LYS A 63 16.785 -5.789 0.812 1.00 2.12 N ATOM 0 H LYS A 63 13.641 -1.663 5.279 1.00 0.64 H new ATOM 0 HA LYS A 63 12.813 -2.657 2.798 1.00 0.62 H new ATOM 0 HB2 LYS A 63 15.098 -2.535 3.697 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.675 -3.685 4.951 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.907 -5.506 3.560 1.00 0.89 H new ATOM 0 HG3 LYS A 63 14.429 -4.628 2.121 1.00 0.89 H new ATOM 0 HD2 LYS A 63 16.524 -3.444 2.014 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.964 -3.923 3.641 1.00 1.11 H new ATOM 0 HE2 LYS A 63 18.335 -5.187 2.122 1.00 1.47 H new ATOM 0 HE3 LYS A 63 17.183 -6.305 2.826 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.334 -6.589 0.438 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 15.780 -6.052 0.864 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 16.896 -4.969 0.182 1.00 2.12 H new ATOM 1020 N GLU A 64 12.108 -4.670 5.329 1.00 0.57 N ATOM 1021 CA GLU A 64 11.072 -5.613 5.614 1.00 0.58 C ATOM 1022 C GLU A 64 9.906 -5.020 6.325 1.00 0.56 C ATOM 1023 O GLU A 64 9.731 -5.205 7.529 1.00 0.70 O ATOM 1024 CB GLU A 64 11.711 -6.726 6.464 1.00 0.72 C ATOM 1025 CG GLU A 64 12.827 -7.593 5.876 1.00 0.96 C ATOM 1026 CD GLU A 64 13.196 -8.698 6.856 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.755 -8.352 7.932 1.00 1.71 O ATOM 1028 OE2 GLU A 64 12.741 -9.865 6.720 1.00 1.69 O ATOM 0 H GLU A 64 12.804 -4.516 6.058 1.00 0.57 H new ATOM 0 HA GLU A 64 10.669 -5.992 4.675 1.00 0.58 H new ATOM 0 HB2 GLU A 64 12.105 -6.259 7.367 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.910 -7.396 6.776 1.00 0.72 H new ATOM 0 HG2 GLU A 64 12.502 -8.027 4.930 1.00 0.96 H new ATOM 0 HG3 GLU A 64 13.701 -6.979 5.661 1.00 0.96 H new ATOM 1035 N SER A 65 9.023 -4.378 5.540 1.00 0.51 N ATOM 1036 CA SER A 65 7.828 -3.693 5.922 1.00 0.51 C ATOM 1037 C SER A 65 6.510 -4.296 5.579 1.00 0.43 C ATOM 1038 O SER A 65 6.342 -4.906 4.525 1.00 0.50 O ATOM 1039 CB SER A 65 7.601 -2.262 5.408 1.00 0.65 C ATOM 1040 OG SER A 65 8.761 -1.522 5.762 1.00 1.04 O ATOM 0 H SER A 65 9.164 -4.336 4.531 1.00 0.51 H new ATOM 0 HA SER A 65 8.078 -3.753 6.981 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.451 -2.256 4.328 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.709 -1.825 5.857 1.00 0.65 H new ATOM 0 HG SER A 65 9.243 -1.261 4.950 1.00 1.04 H new ATOM 1046 N THR A 66 5.569 -4.196 6.537 1.00 0.45 N ATOM 1047 CA THR A 66 4.249 -4.706 6.331 1.00 0.45 C ATOM 1048 C THR A 66 3.320 -3.540 6.343 1.00 0.43 C ATOM 1049 O THR A 66 3.381 -2.687 7.227 1.00 0.58 O ATOM 1050 CB THR A 66 3.776 -5.771 7.275 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.614 -6.906 7.114 1.00 0.79 O ATOM 1052 CG2 THR A 66 2.339 -6.237 6.986 1.00 0.78 C ATOM 0 H THR A 66 5.722 -3.765 7.449 1.00 0.45 H new ATOM 0 HA THR A 66 4.268 -5.230 5.375 1.00 0.45 H new ATOM 0 HB THR A 66 3.807 -5.348 8.279 1.00 0.61 H new ATOM 0 HG1 THR A 66 4.324 -7.616 7.724 1.00 0.79 H new ATOM 0 HG21 THR A 66 2.055 -7.008 7.703 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.657 -5.391 7.074 1.00 0.78 H new ATOM 0 HG23 THR A 66 2.284 -6.643 5.976 1.00 0.78 H new ATOM 1060 N LEU A 67 2.435 -3.409 5.340 1.00 0.38 N ATOM 1061 CA LEU A 67 1.493 -2.340 5.209 1.00 0.38 C ATOM 1062 C LEU A 67 0.093 -2.838 5.316 1.00 0.37 C ATOM 1063 O LEU A 67 -0.078 -4.040 5.124 1.00 0.50 O ATOM 1064 CB LEU A 67 1.628 -1.704 3.815 1.00 0.46 C ATOM 1065 CG LEU A 67 2.908 -0.894 3.554 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.186 -1.666 3.182 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.602 0.210 2.529 1.00 1.31 C ATOM 0 H LEU A 67 2.373 -4.085 4.579 1.00 0.38 H new ATOM 0 HA LEU A 67 1.700 -1.625 6.005 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.568 -2.498 3.070 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.771 -1.050 3.653 1.00 0.46 H new ATOM 0 HG LEU A 67 3.173 -0.484 4.529 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.004 -0.963 3.028 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.444 -2.352 3.988 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.016 -2.231 2.265 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.505 0.790 2.338 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.258 -0.242 1.599 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.826 0.867 2.922 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.907 -1.947 5.445 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.294 -2.274 5.574 1.00 0.37 C ATOM 1081 C HIS A 68 -3.139 -1.645 4.520 1.00 0.35 C ATOM 1082 O HIS A 68 -3.182 -0.429 4.342 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.733 -1.824 6.978 1.00 0.49 C ATOM 1084 CG HIS A 68 -4.146 -2.090 7.403 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -4.908 -3.241 7.391 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -4.908 -1.148 8.023 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -6.105 -2.921 7.952 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -6.127 -1.677 8.394 1.00 1.51 N ATOM 0 H HIS A 68 -0.737 -0.941 5.460 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.427 -3.348 5.443 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.073 -2.303 7.701 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -2.561 -0.750 7.051 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -4.601 -0.128 8.200 1.00 1.48 H new ATOM 0 HE1 HIS A 68 -6.939 -3.604 8.027 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -6.880 -1.210 8.899 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.879 -2.468 3.756 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.771 -1.980 2.750 1.00 0.38 C ATOM 1098 C LEU A 69 -6.164 -1.846 3.264 1.00 0.41 C ATOM 1099 O LEU A 69 -6.888 -2.836 3.359 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.721 -2.816 1.460 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.836 -2.712 0.406 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.923 -1.383 -0.364 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.643 -3.913 -0.535 1.00 1.14 C ATOM 0 H LEU A 69 -3.858 -3.485 3.837 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.422 -0.982 2.487 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.784 -2.574 0.959 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.661 -3.862 1.760 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.796 -2.731 0.922 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.746 -1.429 -1.078 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -6.096 -0.567 0.337 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.989 -1.210 -0.898 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.409 -3.895 -1.310 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.658 -3.858 -0.998 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.725 -4.839 0.035 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.608 -0.625 3.608 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.959 -0.341 3.980 1.00 0.56 C ATOM 1117 C VAL A 70 -8.640 -0.034 2.691 1.00 0.55 C ATOM 1118 O VAL A 70 -8.107 0.728 1.887 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.198 0.691 5.043 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.622 0.459 5.573 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.199 0.662 6.211 1.00 0.97 C ATOM 0 H VAL A 70 -6.003 0.196 3.628 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.368 -1.207 4.500 1.00 0.56 H new ATOM 0 HB VAL A 70 -8.064 1.673 4.589 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.844 1.189 6.352 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -10.336 0.571 4.757 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.697 -0.547 5.986 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.454 1.443 6.927 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.243 -0.310 6.703 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.191 0.832 5.832 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.786 -0.668 2.384 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.603 -0.413 1.238 1.00 0.84 C ATOM 1133 C LEU A 71 -11.567 0.704 1.445 1.00 0.85 C ATOM 1134 O LEU A 71 -12.199 0.672 2.501 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.383 -1.685 0.867 1.00 1.26 C ATOM 1136 CG LEU A 71 -12.413 -1.556 -0.268 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.585 -1.113 -1.486 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -13.170 -2.890 -0.381 1.00 2.78 C ATOM 0 H LEU A 71 -10.166 -1.407 2.976 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.931 -0.118 0.432 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -10.664 -2.456 0.589 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.901 -2.039 1.758 1.00 1.26 H new ATOM 0 HG LEU A 71 -13.206 -0.821 -0.127 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -12.241 -0.995 -2.348 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.097 -0.163 -1.268 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -10.829 -1.867 -1.706 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -13.908 -2.823 -1.181 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -12.465 -3.691 -0.604 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -13.675 -3.103 0.561 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.654 1.709 0.556 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.618 2.763 0.605 1.00 1.10 C ATOM 1152 C ARG A 72 -13.771 2.327 -0.232 1.00 1.35 C ATOM 1153 O ARG A 72 -13.614 1.643 -1.242 1.00 1.56 O ATOM 1154 CB ARG A 72 -12.000 4.124 0.243 1.00 1.34 C ATOM 1155 CG ARG A 72 -12.923 5.329 0.048 1.00 1.65 C ATOM 1156 CD ARG A 72 -12.322 6.674 -0.362 1.00 1.99 C ATOM 1157 NE ARG A 72 -13.377 7.718 -0.489 1.00 2.54 N ATOM 1158 CZ ARG A 72 -13.116 9.045 -0.306 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -12.029 9.548 0.348 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -14.021 9.940 -0.800 1.00 3.75 N ATOM 0 H ARG A 72 -11.019 1.790 -0.238 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.986 2.939 1.616 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -11.286 4.380 1.026 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -11.431 3.993 -0.677 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -13.662 5.057 -0.706 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -13.463 5.483 0.982 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -11.584 6.986 0.377 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -11.797 6.567 -1.311 1.00 1.99 H new ATOM 0 HE ARG A 72 -14.328 7.431 -0.721 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -11.335 8.915 0.745 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -11.911 10.557 0.440 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -14.855 9.608 -1.285 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -13.863 10.941 -0.684 1.00 3.75 H new ATOM 1174 N LEU A 73 -15.025 2.642 0.138 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.169 2.174 -0.582 1.00 1.93 C ATOM 1176 C LEU A 73 -16.349 2.832 -1.906 1.00 2.13 C ATOM 1177 O LEU A 73 -15.679 3.799 -2.265 1.00 2.57 O ATOM 1178 CB LEU A 73 -17.458 2.330 0.242 1.00 2.23 C ATOM 1179 CG LEU A 73 -17.433 1.697 1.644 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -18.732 1.925 2.436 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -17.321 0.165 1.596 1.00 3.14 C ATOM 0 H LEU A 73 -15.248 3.226 0.944 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.976 1.117 -0.764 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -17.674 3.393 0.347 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -18.282 1.891 -0.320 1.00 2.23 H new ATOM 0 HG LEU A 73 -16.572 2.175 2.111 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -18.649 1.453 3.415 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -18.899 2.995 2.561 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -19.570 1.488 1.893 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -17.307 -0.231 2.612 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -18.175 -0.246 1.058 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -16.401 -0.117 1.084 1.00 3.14 H new ATOM 1193 N ARG A 74 -17.351 2.353 -2.666 1.00 2.32 N ATOM 1194 CA ARG A 74 -17.699 3.118 -3.823 1.00 2.55 C ATOM 1195 C ARG A 74 -18.444 4.341 -3.409 1.00 2.58 C ATOM 1196 O ARG A 74 -18.296 5.469 -3.877 1.00 3.08 O ATOM 1197 CB ARG A 74 -18.542 2.306 -4.822 1.00 3.29 C ATOM 1198 CG ARG A 74 -17.870 1.055 -5.391 1.00 4.01 C ATOM 1199 CD ARG A 74 -18.693 0.400 -6.504 1.00 4.67 C ATOM 1200 NE ARG A 74 -18.925 1.421 -7.563 1.00 5.36 N ATOM 1201 CZ ARG A 74 -18.051 1.772 -8.552 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -16.955 1.005 -8.818 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -18.252 2.930 -9.247 1.00 6.80 N ATOM 0 H ARG A 74 -17.886 1.501 -2.500 1.00 2.32 H new ATOM 0 HA ARG A 74 -16.773 3.397 -4.327 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -19.468 2.007 -4.330 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -18.817 2.958 -5.651 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -16.886 1.320 -5.779 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -17.713 0.335 -4.588 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -18.164 -0.461 -6.913 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -19.642 0.034 -6.112 1.00 4.67 H new ATOM 0 HE ARG A 74 -19.823 1.905 -7.548 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -16.781 0.159 -8.276 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -16.309 1.278 -9.559 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -19.050 3.525 -9.026 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -17.604 3.200 -9.987 1.00 6.80 H new ATOM 1217 N GLY A 75 -19.294 4.087 -2.398 1.00 2.73 N ATOM 1218 CA GLY A 75 -20.335 4.908 -1.863 1.00 3.22 C ATOM 1219 C GLY A 75 -20.258 5.011 -0.378 1.00 3.16 C ATOM 1220 O GLY A 75 -21.038 4.604 0.481 1.00 3.57 O ATOM 0 H GLY A 75 -19.242 3.199 -1.899 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -20.271 5.905 -2.299 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -21.303 4.497 -2.148 1.00 3.22 H new ATOM 1224 N GLY A 76 -19.244 5.805 0.008 1.00 3.14 N ATOM 1225 CA GLY A 76 -18.892 6.009 1.379 1.00 3.37 C ATOM 1226 C GLY A 76 -17.454 6.506 1.379 1.00 3.48 C ATOM 1227 O GLY A 76 -16.618 5.633 1.739 1.00 3.87 O ATOM 1228 OXT GLY A 76 -17.179 7.707 1.114 1.00 3.70 O ATOM 0 H GLY A 76 -18.655 6.318 -0.648 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -19.555 6.736 1.847 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -18.984 5.083 1.946 1.00 3.37 H new TER 1232 GLY A 76