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 -61:sc= 1 USER MOD Set 1.2: A 57 SER OG : rot -7:sc= 0.051 USER MOD Set 2.1: A 7 THR OG1 : rot 127:sc= 0.993 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.756 USER MOD Single : A 1 MET CE :methyl -130:sc= -0.0785 (180deg=-1.07) USER MOD Single : A 1 MET N :NH3+ 161:sc= 0.898 (180deg=0.644) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 1.16 (180deg=1.08) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.132 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -126:sc= 1.12 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00216 USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 27 LYS NZ :NH3+ -172:sc= 1.24 (180deg=0.867) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.557 K(o=-0.56,f=-3!) USER MOD Single : A 33 LYS NZ :NH3+ -126:sc= 0.0503 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.196 X(o=-0.2,f=-0.59) USER MOD Single : A 41 GLN : amide:sc= 0.568 K(o=0.57,f=-2.2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.045 X(o=-0.045,f=-0.012) USER MOD Single : A 59 TYR OH : rot 60:sc= 0.393 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN :FLIP amide:sc= 0 F(o=-0.63,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 75:sc= 1.27 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.316 K(o=-0.32,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.657 -4.398 -4.625 1.00 0.78 N ATOM 2 CA MET A 1 12.554 -5.071 -3.311 1.00 0.70 C ATOM 3 C MET A 1 11.167 -5.481 -2.950 1.00 0.62 C ATOM 4 O MET A 1 10.166 -4.931 -3.406 1.00 0.68 O ATOM 5 CB MET A 1 13.117 -4.151 -2.216 1.00 0.75 C ATOM 6 CG MET A 1 12.545 -2.734 -2.133 1.00 0.79 C ATOM 7 SD MET A 1 13.041 -1.863 -0.616 1.00 1.10 S ATOM 8 CE MET A 1 11.530 -0.919 -0.260 1.00 0.84 C ATOM 0 H1 MET A 1 13.549 -3.865 -4.673 1.00 0.78 H new ATOM 0 H2 MET A 1 12.638 -5.110 -5.382 1.00 0.78 H new ATOM 0 H3 MET A 1 11.857 -3.744 -4.744 1.00 0.78 H new ATOM 0 HA MET A 1 13.137 -5.989 -3.390 1.00 0.70 H new ATOM 0 HB2 MET A 1 12.959 -4.636 -1.253 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.194 -4.073 -2.361 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.876 -2.162 -3.000 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.457 -2.783 -2.180 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.786 0.126 -0.085 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.849 -0.988 -1.108 1.00 0.84 H new ATOM 0 HE3 MET A 1 11.046 -1.327 0.627 1.00 0.84 H new ATOM 20 N GLN A 2 11.045 -6.509 -2.092 1.00 0.59 N ATOM 21 CA GLN A 2 9.823 -7.137 -1.694 1.00 0.56 C ATOM 22 C GLN A 2 9.216 -6.401 -0.549 1.00 0.50 C ATOM 23 O GLN A 2 9.868 -6.003 0.416 1.00 0.60 O ATOM 24 CB GLN A 2 10.030 -8.633 -1.400 1.00 0.71 C ATOM 25 CG GLN A 2 8.699 -9.267 -0.993 1.00 1.15 C ATOM 26 CD GLN A 2 8.923 -10.764 -0.828 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.318 -11.227 0.240 1.00 1.87 O ATOM 28 NE2 GLN A 2 8.707 -11.603 -1.876 1.00 1.72 N ATOM 0 H GLN A 2 11.859 -6.931 -1.645 1.00 0.59 H new ATOM 0 HA GLN A 2 9.116 -7.089 -2.522 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.429 -9.135 -2.282 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.763 -8.759 -0.603 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.338 -8.831 -0.062 1.00 1.15 H new ATOM 0 HG3 GLN A 2 7.939 -9.076 -1.750 1.00 1.15 H new ATOM 0 HE21 GLN A 2 8.379 -11.231 -2.768 1.00 1.72 H new ATOM 0 HE22 GLN A 2 8.873 -12.604 -1.771 1.00 1.72 H new ATOM 37 N ILE A 3 7.894 -6.164 -0.611 1.00 0.44 N ATOM 38 CA ILE A 3 7.101 -5.582 0.428 1.00 0.42 C ATOM 39 C ILE A 3 5.812 -6.307 0.613 1.00 0.40 C ATOM 40 O ILE A 3 5.411 -7.061 -0.272 1.00 0.50 O ATOM 41 CB ILE A 3 6.852 -4.105 0.362 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.222 -3.612 -0.952 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.094 -3.260 0.688 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.907 -2.118 -0.955 1.00 0.72 C ATOM 0 H ILE A 3 7.344 -6.393 -1.439 1.00 0.44 H new ATOM 0 HA ILE A 3 7.744 -5.706 1.299 1.00 0.42 H new ATOM 0 HB ILE A 3 6.111 -3.954 1.147 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.900 -3.834 -1.776 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.303 -4.169 -1.136 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.842 -2.202 0.621 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.435 -3.489 1.698 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.887 -3.489 -0.024 1.00 0.61 H new ATOM 0 HD11 ILE A 3 5.465 -1.841 -1.912 1.00 0.72 H new ATOM 0 HD12 ILE A 3 5.205 -1.893 -0.153 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.826 -1.552 -0.802 1.00 0.72 H new ATOM 56 N PHE A 4 5.096 -6.186 1.745 1.00 0.37 N ATOM 57 CA PHE A 4 3.868 -6.897 1.921 1.00 0.38 C ATOM 58 C PHE A 4 2.779 -5.893 2.083 1.00 0.39 C ATOM 59 O PHE A 4 2.989 -4.881 2.750 1.00 0.60 O ATOM 60 CB PHE A 4 3.828 -7.851 3.127 1.00 0.45 C ATOM 61 CG PHE A 4 4.827 -8.955 3.131 1.00 0.51 C ATOM 62 CD1 PHE A 4 4.781 -10.008 2.247 1.00 1.16 C ATOM 63 CD2 PHE A 4 5.781 -9.039 4.118 1.00 1.30 C ATOM 64 CE1 PHE A 4 5.617 -11.099 2.273 1.00 1.23 C ATOM 65 CE2 PHE A 4 6.657 -10.098 4.163 1.00 1.40 C ATOM 66 CZ PHE A 4 6.537 -11.156 3.293 1.00 0.85 C ATOM 0 H PHE A 4 5.365 -5.599 2.535 1.00 0.37 H new ATOM 0 HA PHE A 4 3.751 -7.528 1.040 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.966 -7.262 4.033 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.832 -8.291 3.182 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.029 -9.975 1.472 1.00 1.16 H new ATOM 0 HD2 PHE A 4 5.843 -8.264 4.867 1.00 1.30 H new ATOM 0 HE1 PHE A 4 5.554 -11.876 1.526 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.452 -10.099 4.894 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.163 -12.028 3.410 1.00 0.85 H new ATOM 76 N VAL A 5 1.621 -6.218 1.480 1.00 0.35 N ATOM 77 CA VAL A 5 0.454 -5.414 1.668 1.00 0.35 C ATOM 78 C VAL A 5 -0.563 -6.266 2.345 1.00 0.35 C ATOM 79 O VAL A 5 -0.843 -7.354 1.842 1.00 0.46 O ATOM 80 CB VAL A 5 -0.145 -4.869 0.406 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.677 -4.733 0.437 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.400 -3.452 0.156 1.00 0.56 C ATOM 0 H VAL A 5 1.493 -7.026 0.871 1.00 0.35 H new ATOM 0 HA VAL A 5 0.754 -4.544 2.253 1.00 0.35 H new ATOM 0 HB VAL A 5 0.124 -5.586 -0.370 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -2.026 -4.332 -0.515 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.126 -5.712 0.605 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.966 -4.058 1.243 1.00 0.58 H new ATOM 0 HG21 VAL A 5 -0.033 -3.052 -0.761 1.00 0.56 H new ATOM 0 HG22 VAL A 5 0.135 -2.807 0.994 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.485 -3.492 0.058 1.00 0.56 H new ATOM 92 N LYS A 6 -1.248 -5.904 3.444 1.00 0.36 N ATOM 93 CA LYS A 6 -2.239 -6.712 4.084 1.00 0.39 C ATOM 94 C LYS A 6 -3.609 -6.130 4.036 1.00 0.46 C ATOM 95 O LYS A 6 -3.817 -5.055 4.597 1.00 0.53 O ATOM 96 CB LYS A 6 -1.862 -6.727 5.575 1.00 0.54 C ATOM 97 CG LYS A 6 -2.593 -7.695 6.506 1.00 1.22 C ATOM 98 CD LYS A 6 -2.040 -7.562 7.926 1.00 1.37 C ATOM 99 CE LYS A 6 -2.297 -8.740 8.866 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.644 -8.560 10.183 1.00 2.09 N ATOM 0 H LYS A 6 -1.104 -5.007 3.908 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.258 -7.680 3.583 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.796 -6.943 5.644 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.009 -5.719 5.964 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -3.662 -7.483 6.500 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -2.470 -8.718 6.152 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.963 -7.405 7.861 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -2.466 -6.666 8.377 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -3.371 -8.861 9.009 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -1.932 -9.657 8.404 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -1.846 -9.383 10.786 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.616 -8.471 10.052 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -2.011 -7.699 10.638 1.00 2.09 H new ATOM 114 N THR A 7 -4.629 -6.825 3.500 1.00 0.58 N ATOM 115 CA THR A 7 -5.969 -6.324 3.466 1.00 0.78 C ATOM 116 C THR A 7 -6.567 -6.235 4.827 1.00 0.94 C ATOM 117 O THR A 7 -6.112 -6.790 5.826 1.00 0.99 O ATOM 118 CB THR A 7 -6.852 -7.259 2.693 1.00 0.90 C ATOM 119 OG1 THR A 7 -7.109 -8.576 3.157 1.00 0.90 O ATOM 120 CG2 THR A 7 -6.344 -7.509 1.263 1.00 0.92 C ATOM 0 H THR A 7 -4.522 -7.750 3.083 1.00 0.58 H new ATOM 0 HA THR A 7 -5.911 -5.336 3.009 1.00 0.78 H new ATOM 0 HB THR A 7 -7.768 -6.679 2.802 1.00 0.90 H new ATOM 0 HG1 THR A 7 -8.077 -8.726 3.196 1.00 0.90 H new ATOM 0 HG21 THR A 7 -7.021 -8.192 0.751 1.00 0.92 H new ATOM 0 HG22 THR A 7 -6.303 -6.564 0.721 1.00 0.92 H new ATOM 0 HG23 THR A 7 -5.347 -7.948 1.303 1.00 0.92 H new ATOM 128 N LEU A 8 -7.753 -5.610 4.939 1.00 1.17 N ATOM 129 CA LEU A 8 -8.492 -5.550 6.163 1.00 1.39 C ATOM 130 C LEU A 8 -9.071 -6.884 6.486 1.00 1.44 C ATOM 131 O LEU A 8 -9.200 -7.259 7.650 1.00 1.60 O ATOM 132 CB LEU A 8 -9.634 -4.556 5.892 1.00 1.66 C ATOM 133 CG LEU A 8 -10.490 -4.348 7.152 1.00 2.11 C ATOM 134 CD1 LEU A 8 -9.796 -4.068 8.496 1.00 2.53 C ATOM 135 CD2 LEU A 8 -11.551 -3.266 6.888 1.00 2.43 C ATOM 0 H LEU A 8 -8.210 -5.135 4.160 1.00 1.17 H new ATOM 0 HA LEU A 8 -7.861 -5.251 7.000 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.221 -3.601 5.566 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.259 -4.927 5.080 1.00 1.66 H new ATOM 0 HG LEU A 8 -10.911 -5.341 7.308 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.548 -3.947 9.276 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -9.142 -4.903 8.749 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -9.205 -3.155 8.417 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.155 -3.122 7.784 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.058 -2.329 6.628 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.193 -3.579 6.064 1.00 2.43 H new ATOM 147 N THR A 9 -9.368 -7.778 5.525 1.00 1.41 N ATOM 148 CA THR A 9 -9.894 -9.062 5.871 1.00 1.51 C ATOM 149 C THR A 9 -8.760 -9.844 6.437 1.00 1.37 C ATOM 150 O THR A 9 -9.107 -10.630 7.317 1.00 1.62 O ATOM 151 CB THR A 9 -10.447 -9.809 4.693 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.654 -9.714 3.519 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.813 -9.239 4.277 1.00 2.08 C ATOM 0 H THR A 9 -9.247 -7.616 4.525 1.00 1.41 H new ATOM 0 HA THR A 9 -10.718 -8.927 6.572 1.00 1.51 H new ATOM 0 HB THR A 9 -10.490 -10.842 5.038 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.076 -10.225 2.797 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.194 -9.796 3.421 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.512 -9.327 5.108 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.702 -8.189 4.006 1.00 2.08 H new ATOM 161 N GLY A 10 -7.468 -9.699 6.093 1.00 1.18 N ATOM 162 CA GLY A 10 -6.386 -10.462 6.633 1.00 1.22 C ATOM 163 C GLY A 10 -5.380 -10.857 5.605 1.00 0.99 C ATOM 164 O GLY A 10 -4.253 -11.210 5.948 1.00 1.31 O ATOM 0 H GLY A 10 -7.163 -9.014 5.402 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.892 -9.881 7.412 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.783 -11.359 7.108 1.00 1.22 H new ATOM 168 N LYS A 11 -5.745 -10.876 4.311 1.00 0.73 N ATOM 169 CA LYS A 11 -4.942 -11.279 3.199 1.00 0.60 C ATOM 170 C LYS A 11 -3.667 -10.522 3.061 1.00 0.51 C ATOM 171 O LYS A 11 -3.663 -9.301 2.915 1.00 0.63 O ATOM 172 CB LYS A 11 -5.700 -11.199 1.863 1.00 0.75 C ATOM 173 CG LYS A 11 -5.078 -12.074 0.773 1.00 0.87 C ATOM 174 CD LYS A 11 -6.019 -12.314 -0.410 1.00 1.04 C ATOM 175 CE LYS A 11 -6.154 -11.100 -1.332 1.00 1.30 C ATOM 176 NZ LYS A 11 -7.160 -11.382 -2.381 1.00 1.40 N ATOM 0 H LYS A 11 -6.679 -10.585 4.021 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.698 -12.317 3.425 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.735 -11.503 2.019 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.720 -10.163 1.524 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -4.164 -11.602 0.413 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.793 -13.034 1.204 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -5.654 -13.162 -0.989 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -7.005 -12.586 -0.032 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -6.451 -10.224 -0.755 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -5.192 -10.869 -1.789 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -7.226 -10.569 -3.026 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.876 -12.227 -2.916 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -8.086 -11.548 -1.938 1.00 1.40 H new ATOM 190 N THR A 12 -2.513 -11.205 3.168 1.00 0.49 N ATOM 191 CA THR A 12 -1.239 -10.564 3.054 1.00 0.48 C ATOM 192 C THR A 12 -0.680 -10.983 1.738 1.00 0.52 C ATOM 193 O THR A 12 -0.400 -12.174 1.616 1.00 0.72 O ATOM 194 CB THR A 12 -0.248 -10.754 4.165 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.887 -10.435 5.391 1.00 0.77 O ATOM 196 CG2 THR A 12 0.943 -9.796 3.993 1.00 0.78 C ATOM 0 H THR A 12 -2.463 -12.210 3.335 1.00 0.49 H new ATOM 0 HA THR A 12 -1.421 -9.492 3.133 1.00 0.48 H new ATOM 0 HB THR A 12 0.108 -11.784 4.152 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.255 -10.555 6.130 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.652 -9.947 4.807 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.436 -9.995 3.041 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.587 -8.766 4.009 1.00 0.78 H new ATOM 204 N ILE A 13 -0.507 -10.034 0.802 1.00 0.48 N ATOM 205 CA ILE A 13 -0.021 -10.244 -0.527 1.00 0.55 C ATOM 206 C ILE A 13 1.384 -9.750 -0.530 1.00 0.51 C ATOM 207 O ILE A 13 1.822 -8.949 0.293 1.00 0.56 O ATOM 208 CB ILE A 13 -0.892 -9.637 -1.588 1.00 0.69 C ATOM 209 CG1 ILE A 13 -0.856 -8.100 -1.593 1.00 1.15 C ATOM 210 CG2 ILE A 13 -2.350 -10.122 -1.536 1.00 1.13 C ATOM 211 CD1 ILE A 13 -1.511 -7.483 -2.828 1.00 1.55 C ATOM 0 H ILE A 13 -0.721 -9.054 0.986 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.049 -11.301 -0.791 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.456 -9.991 -2.522 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -1.359 -7.729 -0.700 1.00 1.15 H new ATOM 0 HG13 ILE A 13 0.181 -7.768 -1.536 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -2.921 -9.643 -2.331 1.00 1.13 H new ATOM 0 HG22 ILE A 13 -2.379 -11.203 -1.670 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -2.785 -9.864 -0.570 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -1.451 -6.396 -2.767 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -0.993 -7.826 -3.724 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.557 -7.786 -2.875 1.00 1.55 H new ATOM 223 N THR A 14 2.128 -10.206 -1.554 1.00 0.55 N ATOM 224 CA THR A 14 3.528 -9.993 -1.755 1.00 0.54 C ATOM 225 C THR A 14 3.722 -9.222 -3.016 1.00 0.55 C ATOM 226 O THR A 14 3.199 -9.603 -4.062 1.00 0.72 O ATOM 227 CB THR A 14 4.305 -11.275 -1.770 1.00 0.67 C ATOM 228 OG1 THR A 14 5.708 -11.056 -1.807 1.00 1.08 O ATOM 229 CG2 THR A 14 3.890 -12.248 -2.888 1.00 1.03 C ATOM 0 H THR A 14 1.716 -10.768 -2.299 1.00 0.55 H new ATOM 0 HA THR A 14 3.917 -9.420 -0.913 1.00 0.54 H new ATOM 0 HB THR A 14 4.051 -11.755 -0.825 1.00 0.67 H new ATOM 0 HG1 THR A 14 6.174 -11.918 -1.808 1.00 1.08 H new ATOM 0 HG21 THR A 14 4.499 -13.150 -2.830 1.00 1.03 H new ATOM 0 HG22 THR A 14 2.839 -12.512 -2.769 1.00 1.03 H new ATOM 0 HG23 THR A 14 4.038 -11.772 -3.858 1.00 1.03 H new ATOM 237 N LEU A 15 4.358 -8.041 -2.910 1.00 0.50 N ATOM 238 CA LEU A 15 4.608 -7.122 -3.976 1.00 0.55 C ATOM 239 C LEU A 15 6.064 -6.840 -4.106 1.00 0.52 C ATOM 240 O LEU A 15 6.937 -7.128 -3.289 1.00 0.58 O ATOM 241 CB LEU A 15 3.941 -5.797 -3.566 1.00 0.69 C ATOM 242 CG LEU A 15 2.405 -5.884 -3.544 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.747 -4.801 -2.673 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.912 -5.779 -4.998 1.00 1.55 C ATOM 0 H LEU A 15 4.722 -7.707 -2.018 1.00 0.50 H new ATOM 0 HA LEU A 15 4.233 -7.535 -4.913 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.298 -5.506 -2.578 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.246 -5.013 -4.259 1.00 0.69 H new ATOM 0 HG LEU A 15 2.118 -6.834 -3.094 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.664 -4.920 -2.702 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.096 -4.899 -1.645 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.014 -3.815 -3.054 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.824 -5.837 -5.018 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.232 -4.828 -5.423 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.330 -6.597 -5.584 1.00 1.55 H new ATOM 256 N GLU A 16 6.480 -6.259 -5.247 1.00 0.59 N ATOM 257 CA GLU A 16 7.794 -5.799 -5.569 1.00 0.63 C ATOM 258 C GLU A 16 7.758 -4.396 -6.068 1.00 0.65 C ATOM 259 O GLU A 16 7.037 -3.994 -6.981 1.00 0.81 O ATOM 260 CB GLU A 16 8.584 -6.699 -6.535 1.00 0.76 C ATOM 261 CG GLU A 16 8.996 -8.115 -6.130 1.00 1.41 C ATOM 262 CD GLU A 16 10.039 -8.740 -7.046 1.00 1.52 C ATOM 263 OE1 GLU A 16 9.593 -8.967 -8.203 1.00 1.92 O ATOM 264 OE2 GLU A 16 11.192 -9.123 -6.712 1.00 1.95 O ATOM 0 H GLU A 16 5.830 -6.097 -6.016 1.00 0.59 H new ATOM 0 HA GLU A 16 8.343 -5.844 -4.628 1.00 0.63 H new ATOM 0 HB2 GLU A 16 7.993 -6.786 -7.446 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.496 -6.163 -6.797 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.387 -8.092 -5.113 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.111 -8.751 -6.117 1.00 1.41 H new ATOM 271 N VAL A 17 8.647 -3.540 -5.533 1.00 0.61 N ATOM 272 CA VAL A 17 8.803 -2.152 -5.845 1.00 0.63 C ATOM 273 C VAL A 17 10.236 -1.762 -5.958 1.00 0.65 C ATOM 274 O VAL A 17 11.226 -2.491 -5.982 1.00 0.76 O ATOM 275 CB VAL A 17 8.228 -1.350 -4.715 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.701 -1.514 -4.797 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.861 -1.694 -3.356 1.00 0.92 C ATOM 0 H VAL A 17 9.312 -3.846 -4.823 1.00 0.61 H new ATOM 0 HA VAL A 17 8.304 -1.968 -6.796 1.00 0.63 H new ATOM 0 HB VAL A 17 8.470 -0.291 -4.809 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.231 -0.948 -3.993 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.346 -1.143 -5.758 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.442 -2.568 -4.698 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.405 -1.083 -2.577 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.695 -2.748 -3.134 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.932 -1.496 -3.393 1.00 0.92 H new ATOM 287 N GLU A 18 10.388 -0.440 -6.154 1.00 0.68 N ATOM 288 CA GLU A 18 11.622 0.271 -6.020 1.00 0.74 C ATOM 289 C GLU A 18 11.487 1.371 -5.024 1.00 0.71 C ATOM 290 O GLU A 18 10.426 1.979 -4.884 1.00 0.74 O ATOM 291 CB GLU A 18 12.079 0.944 -7.325 1.00 0.88 C ATOM 292 CG GLU A 18 13.465 1.587 -7.397 1.00 1.16 C ATOM 293 CD GLU A 18 13.875 1.951 -8.818 1.00 1.71 C ATOM 294 OE1 GLU A 18 13.637 1.054 -9.669 1.00 2.35 O ATOM 295 OE2 GLU A 18 14.286 3.086 -9.178 1.00 2.33 O ATOM 0 H GLU A 18 9.610 0.164 -6.420 1.00 0.68 H new ATOM 0 HA GLU A 18 12.350 -0.482 -5.716 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.025 0.195 -8.115 1.00 0.88 H new ATOM 0 HB3 GLU A 18 11.348 1.716 -7.568 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.476 2.485 -6.779 1.00 1.16 H new ATOM 0 HG3 GLU A 18 14.201 0.902 -6.976 1.00 1.16 H new ATOM 302 N PRO A 19 12.441 1.785 -4.245 1.00 0.74 N ATOM 303 CA PRO A 19 12.217 2.836 -3.294 1.00 0.74 C ATOM 304 C PRO A 19 11.915 4.171 -3.881 1.00 0.70 C ATOM 305 O PRO A 19 11.385 5.073 -3.234 1.00 0.74 O ATOM 306 CB PRO A 19 13.495 2.969 -2.468 1.00 0.86 C ATOM 307 CG PRO A 19 14.488 2.099 -3.255 1.00 0.95 C ATOM 308 CD PRO A 19 13.653 1.027 -3.972 1.00 0.82 C ATOM 0 HA PRO A 19 11.335 2.556 -2.718 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.828 4.005 -2.399 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.359 2.609 -1.448 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.047 2.700 -3.972 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.217 1.641 -2.587 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.132 0.667 -4.882 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.466 0.156 -3.344 1.00 0.82 H new ATOM 316 N SER A 20 12.253 4.438 -5.155 1.00 0.70 N ATOM 317 CA SER A 20 11.969 5.670 -5.825 1.00 0.74 C ATOM 318 C SER A 20 10.516 5.831 -6.113 1.00 0.71 C ATOM 319 O SER A 20 10.092 6.968 -6.312 1.00 0.80 O ATOM 320 CB SER A 20 12.784 5.857 -7.117 1.00 0.89 C ATOM 321 OG SER A 20 12.543 4.776 -8.005 1.00 1.45 O ATOM 0 H SER A 20 12.746 3.767 -5.744 1.00 0.70 H new ATOM 0 HA SER A 20 12.274 6.450 -5.128 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.512 6.798 -7.595 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.847 5.914 -6.881 1.00 0.89 H new ATOM 0 HG SER A 20 13.396 4.370 -8.265 1.00 1.45 H new ATOM 327 N ASP A 21 9.701 4.763 -6.170 1.00 0.70 N ATOM 328 CA ASP A 21 8.293 4.839 -6.408 1.00 0.73 C ATOM 329 C ASP A 21 7.432 5.552 -5.424 1.00 0.64 C ATOM 330 O ASP A 21 7.614 5.452 -4.211 1.00 0.66 O ATOM 331 CB ASP A 21 7.753 3.400 -6.474 1.00 0.87 C ATOM 332 CG ASP A 21 8.331 2.574 -7.614 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.585 3.103 -8.730 1.00 1.69 O ATOM 334 OD2 ASP A 21 8.476 1.342 -7.394 1.00 1.50 O ATOM 0 H ASP A 21 10.036 3.808 -6.045 1.00 0.70 H new ATOM 0 HA ASP A 21 8.228 5.432 -7.320 1.00 0.73 H new ATOM 0 HB2 ASP A 21 7.968 2.899 -5.530 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.668 3.434 -6.577 1.00 0.87 H new ATOM 339 N THR A 22 6.359 6.201 -5.909 1.00 0.63 N ATOM 340 CA THR A 22 5.392 6.893 -5.113 1.00 0.58 C ATOM 341 C THR A 22 4.370 5.907 -4.661 1.00 0.53 C ATOM 342 O THR A 22 4.068 4.935 -5.350 1.00 0.58 O ATOM 343 CB THR A 22 4.611 7.942 -5.847 1.00 0.63 C ATOM 344 OG1 THR A 22 4.149 7.512 -7.119 1.00 0.70 O ATOM 345 CG2 THR A 22 5.438 9.237 -5.907 1.00 0.75 C ATOM 0 H THR A 22 6.155 6.246 -6.907 1.00 0.63 H new ATOM 0 HA THR A 22 5.962 7.371 -4.316 1.00 0.58 H new ATOM 0 HB THR A 22 3.695 8.142 -5.291 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.647 8.237 -7.547 1.00 0.70 H new ATOM 0 HG21 THR A 22 4.875 10.004 -6.440 1.00 0.75 H new ATOM 0 HG22 THR A 22 5.650 9.580 -4.895 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.375 9.046 -6.429 1.00 0.75 H new ATOM 353 N ILE A 23 3.732 6.139 -3.500 1.00 0.51 N ATOM 354 CA ILE A 23 2.724 5.359 -2.850 1.00 0.48 C ATOM 355 C ILE A 23 1.557 5.065 -3.728 1.00 0.48 C ATOM 356 O ILE A 23 1.111 3.922 -3.805 1.00 0.51 O ATOM 357 CB ILE A 23 2.297 5.949 -1.538 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.452 6.187 -0.551 1.00 0.60 C ATOM 359 CG2 ILE A 23 1.239 4.999 -0.952 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.921 4.828 -0.036 1.00 0.73 C ATOM 0 H ILE A 23 3.951 6.973 -2.955 1.00 0.51 H new ATOM 0 HA ILE A 23 3.194 4.400 -2.631 1.00 0.48 H new ATOM 0 HB ILE A 23 1.892 6.946 -1.711 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.271 6.712 -1.043 1.00 0.60 H new ATOM 0 HG13 ILE A 23 3.123 6.815 0.277 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.895 5.385 0.007 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.395 4.927 -1.638 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.676 4.011 -0.809 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.742 4.969 0.667 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.095 4.324 0.466 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.262 4.219 -0.874 1.00 0.73 H new ATOM 372 N GLU A 24 1.055 6.012 -4.539 1.00 0.50 N ATOM 373 CA GLU A 24 0.208 5.805 -5.672 1.00 0.53 C ATOM 374 C GLU A 24 0.547 4.712 -6.626 1.00 0.50 C ATOM 375 O GLU A 24 -0.299 3.865 -6.910 1.00 0.55 O ATOM 376 CB GLU A 24 0.115 7.073 -6.539 1.00 0.64 C ATOM 377 CG GLU A 24 -0.977 7.059 -7.610 1.00 0.95 C ATOM 378 CD GLU A 24 -1.154 8.360 -8.381 1.00 1.05 C ATOM 379 OE1 GLU A 24 -1.467 9.426 -7.787 1.00 1.56 O ATOM 380 OE2 GLU A 24 -0.790 8.299 -9.586 1.00 1.62 O ATOM 0 H GLU A 24 1.258 7.000 -4.390 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.717 5.519 -5.171 1.00 0.53 H new ATOM 0 HB2 GLU A 24 -0.053 7.928 -5.884 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.077 7.230 -7.027 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.755 6.263 -8.321 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.925 6.807 -7.135 1.00 0.95 H new ATOM 387 N ASN A 25 1.791 4.696 -7.137 1.00 0.51 N ATOM 388 CA ASN A 25 2.357 3.679 -7.970 1.00 0.52 C ATOM 389 C ASN A 25 2.200 2.302 -7.424 1.00 0.47 C ATOM 390 O ASN A 25 2.012 1.346 -8.176 1.00 0.53 O ATOM 391 CB ASN A 25 3.825 4.036 -8.256 1.00 0.64 C ATOM 392 CG ASN A 25 4.505 3.239 -9.360 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.494 2.546 -9.126 1.00 2.13 O ATOM 394 ND2 ASN A 25 3.899 3.264 -10.578 1.00 1.57 N ATOM 0 H ASN A 25 2.451 5.452 -6.953 1.00 0.51 H new ATOM 0 HA ASN A 25 1.800 3.656 -8.906 1.00 0.52 H new ATOM 0 HB2 ASN A 25 3.877 5.094 -8.515 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.396 3.904 -7.337 1.00 0.64 H new ATOM 0 HD21 ASN A 25 4.263 2.693 -11.341 1.00 1.57 H new ATOM 0 HD22 ASN A 25 3.080 3.854 -10.728 1.00 1.57 H new ATOM 401 N VAL A 26 2.209 2.191 -6.083 1.00 0.45 N ATOM 402 CA VAL A 26 2.126 0.939 -5.397 1.00 0.44 C ATOM 403 C VAL A 26 0.701 0.506 -5.439 1.00 0.40 C ATOM 404 O VAL A 26 0.441 -0.678 -5.651 1.00 0.44 O ATOM 405 CB VAL A 26 2.631 1.040 -3.987 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.727 -0.357 -3.352 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.008 1.724 -3.961 1.00 0.62 C ATOM 0 H VAL A 26 2.276 2.995 -5.459 1.00 0.45 H new ATOM 0 HA VAL A 26 2.762 0.201 -5.885 1.00 0.44 H new ATOM 0 HB VAL A 26 1.928 1.641 -3.411 1.00 0.50 H new ATOM 0 HG11 VAL A 26 3.095 -0.268 -2.330 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.741 -0.821 -3.344 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.414 -0.974 -3.932 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.362 1.790 -2.932 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.715 1.141 -4.551 1.00 0.62 H new ATOM 0 HG23 VAL A 26 3.924 2.726 -4.381 1.00 0.62 H new ATOM 417 N LYS A 27 -0.286 1.392 -5.218 1.00 0.40 N ATOM 418 CA LYS A 27 -1.675 1.077 -5.348 1.00 0.41 C ATOM 419 C LYS A 27 -2.040 0.633 -6.723 1.00 0.38 C ATOM 420 O LYS A 27 -2.807 -0.318 -6.865 1.00 0.42 O ATOM 421 CB LYS A 27 -2.560 2.242 -4.872 1.00 0.51 C ATOM 422 CG LYS A 27 -2.162 2.818 -3.512 1.00 0.76 C ATOM 423 CD LYS A 27 -3.225 3.786 -2.986 1.00 0.82 C ATOM 424 CE LYS A 27 -3.501 4.999 -3.877 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.407 5.937 -3.177 1.00 1.11 N ATOM 0 H LYS A 27 -0.112 2.358 -4.940 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.864 0.226 -4.694 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.524 3.038 -5.616 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.594 1.900 -4.821 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.021 2.007 -2.798 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.207 3.336 -3.599 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -4.157 3.237 -2.848 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -2.916 4.141 -2.003 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -2.565 5.500 -4.126 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -3.950 4.677 -4.817 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -4.700 6.690 -3.832 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -5.247 5.423 -2.841 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -3.911 6.358 -2.365 1.00 1.11 H new ATOM 439 N ALA A 28 -1.499 1.319 -7.745 1.00 0.39 N ATOM 440 CA ALA A 28 -1.686 1.030 -9.133 1.00 0.39 C ATOM 441 C ALA A 28 -1.051 -0.273 -9.478 1.00 0.36 C ATOM 442 O ALA A 28 -1.417 -0.972 -10.422 1.00 0.42 O ATOM 443 CB ALA A 28 -1.044 2.242 -9.831 1.00 0.51 C ATOM 0 H ALA A 28 -0.893 2.125 -7.592 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.725 0.907 -9.438 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -1.130 2.127 -10.912 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -1.555 3.153 -9.521 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.009 2.305 -9.555 1.00 0.51 H new ATOM 449 N LYS A 29 -0.101 -0.716 -8.636 1.00 0.39 N ATOM 450 CA LYS A 29 0.481 -2.009 -8.821 1.00 0.43 C ATOM 451 C LYS A 29 -0.374 -3.110 -8.294 1.00 0.44 C ATOM 452 O LYS A 29 -0.483 -4.223 -8.804 1.00 0.54 O ATOM 453 CB LYS A 29 1.919 -1.994 -8.277 1.00 0.54 C ATOM 454 CG LYS A 29 2.796 -3.144 -8.779 1.00 0.65 C ATOM 455 CD LYS A 29 4.314 -2.954 -8.760 1.00 1.08 C ATOM 456 CE LYS A 29 5.032 -2.298 -9.942 1.00 1.24 C ATOM 457 NZ LYS A 29 4.924 -0.822 -9.970 1.00 1.44 N ATOM 0 H LYS A 29 0.260 -0.190 -7.840 1.00 0.39 H new ATOM 0 HA LYS A 29 0.539 -2.232 -9.886 1.00 0.43 H new ATOM 0 HB2 LYS A 29 2.388 -1.049 -8.550 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.883 -2.029 -7.188 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.563 -4.026 -8.182 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.501 -3.366 -9.805 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.553 -2.367 -7.873 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.759 -3.939 -8.620 1.00 1.08 H new ATOM 0 HE2 LYS A 29 6.086 -2.574 -9.912 1.00 1.24 H new ATOM 0 HE3 LYS A 29 4.624 -2.699 -10.870 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 5.434 -0.452 -10.797 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 3.922 -0.548 -10.030 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.339 -0.427 -9.102 1.00 1.44 H new ATOM 471 N ILE A 30 -0.985 -2.879 -7.118 1.00 0.41 N ATOM 472 CA ILE A 30 -2.058 -3.651 -6.572 1.00 0.44 C ATOM 473 C ILE A 30 -3.194 -3.847 -7.516 1.00 0.45 C ATOM 474 O ILE A 30 -3.711 -4.951 -7.681 1.00 0.56 O ATOM 475 CB ILE A 30 -2.563 -3.165 -5.245 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.393 -3.195 -4.248 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.760 -4.013 -4.783 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.628 -2.195 -3.118 1.00 1.32 C ATOM 0 H ILE A 30 -0.712 -2.105 -6.512 1.00 0.41 H new ATOM 0 HA ILE A 30 -1.595 -4.622 -6.398 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.928 -2.141 -5.319 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.284 -4.198 -3.837 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.462 -2.958 -4.763 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.114 -3.648 -3.819 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.563 -3.939 -5.517 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.452 -5.054 -4.685 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.790 -2.230 -2.422 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.714 -1.191 -3.533 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.548 -2.450 -2.592 1.00 1.32 H new ATOM 490 N GLN A 31 -3.587 -2.786 -8.244 1.00 0.41 N ATOM 491 CA GLN A 31 -4.608 -2.725 -9.243 1.00 0.48 C ATOM 492 C GLN A 31 -4.443 -3.733 -10.327 1.00 0.52 C ATOM 493 O GLN A 31 -5.429 -4.419 -10.595 1.00 0.66 O ATOM 494 CB GLN A 31 -4.647 -1.358 -9.949 1.00 0.52 C ATOM 495 CG GLN A 31 -5.462 -1.092 -11.216 1.00 0.70 C ATOM 496 CD GLN A 31 -5.494 0.367 -11.648 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.582 1.121 -11.314 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.470 0.786 -12.498 1.00 1.43 N ATOM 0 H GLN A 31 -3.141 -1.878 -8.117 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.524 -2.918 -8.684 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.988 -0.637 -9.206 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.614 -1.105 -10.188 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.052 -1.690 -12.030 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.485 -1.433 -11.054 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.220 0.149 -12.766 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.451 1.737 -12.867 1.00 1.43 H new ATOM 507 N ASP A 32 -3.257 -3.913 -10.934 1.00 0.50 N ATOM 508 CA ASP A 32 -2.913 -4.955 -11.850 1.00 0.60 C ATOM 509 C ASP A 32 -3.101 -6.339 -11.331 1.00 0.65 C ATOM 510 O ASP A 32 -3.667 -7.186 -12.021 1.00 0.81 O ATOM 511 CB ASP A 32 -1.480 -4.579 -12.261 1.00 0.67 C ATOM 512 CG ASP A 32 -1.093 -5.188 -13.602 1.00 0.91 C ATOM 513 OD1 ASP A 32 -0.713 -6.388 -13.643 1.00 1.51 O ATOM 514 OD2 ASP A 32 -1.224 -4.508 -14.655 1.00 1.55 O ATOM 0 H ASP A 32 -2.476 -3.277 -10.770 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.584 -5.008 -12.707 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.392 -3.494 -12.317 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.783 -4.917 -11.495 1.00 0.67 H new ATOM 519 N LYS A 33 -2.704 -6.570 -10.067 1.00 0.62 N ATOM 520 CA LYS A 33 -2.770 -7.814 -9.365 1.00 0.73 C ATOM 521 C LYS A 33 -4.138 -8.208 -8.926 1.00 0.69 C ATOM 522 O LYS A 33 -4.524 -9.351 -9.163 1.00 0.83 O ATOM 523 CB LYS A 33 -1.863 -7.541 -8.154 1.00 0.85 C ATOM 524 CG LYS A 33 -1.651 -8.718 -7.200 1.00 1.31 C ATOM 525 CD LYS A 33 -0.582 -8.321 -6.180 1.00 1.71 C ATOM 526 CE LYS A 33 -0.189 -9.451 -5.225 1.00 2.26 C ATOM 527 NZ LYS A 33 0.665 -10.463 -5.884 1.00 2.62 N ATOM 0 H LYS A 33 -2.306 -5.828 -9.492 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.469 -8.650 -9.996 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.889 -7.215 -8.520 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.285 -6.711 -7.588 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -2.583 -8.970 -6.695 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -1.338 -9.604 -7.753 1.00 1.31 H new ATOM 0 HD2 LYS A 33 0.307 -7.982 -6.712 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.946 -7.475 -5.597 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.339 -9.034 -4.368 1.00 2.26 H new ATOM 0 HE3 LYS A 33 -1.089 -9.931 -4.842 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 0.244 -11.406 -5.761 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 0.740 -10.247 -6.898 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.613 -10.449 -5.456 1.00 2.62 H new ATOM 541 N GLU A 34 -4.924 -7.326 -8.284 1.00 0.63 N ATOM 542 CA GLU A 34 -6.158 -7.732 -7.689 1.00 0.67 C ATOM 543 C GLU A 34 -7.366 -7.109 -8.299 1.00 0.69 C ATOM 544 O GLU A 34 -8.509 -7.543 -8.156 1.00 0.95 O ATOM 545 CB GLU A 34 -6.148 -7.358 -6.197 1.00 0.73 C ATOM 546 CG GLU A 34 -5.221 -8.202 -5.321 1.00 0.83 C ATOM 547 CD GLU A 34 -5.753 -9.591 -4.992 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.786 -9.720 -4.283 1.00 1.37 O ATOM 549 OE2 GLU A 34 -5.097 -10.600 -5.361 1.00 1.48 O ATOM 0 H GLU A 34 -4.706 -6.335 -8.177 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.225 -8.807 -7.853 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -5.858 -6.312 -6.103 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.164 -7.443 -5.811 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.260 -8.305 -5.825 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.036 -7.667 -4.389 1.00 0.83 H new ATOM 556 N GLY A 35 -7.289 -6.035 -9.105 1.00 0.63 N ATOM 557 CA GLY A 35 -8.373 -5.491 -9.861 1.00 0.68 C ATOM 558 C GLY A 35 -9.110 -4.418 -9.134 1.00 0.76 C ATOM 559 O GLY A 35 -10.275 -4.098 -9.359 1.00 1.12 O ATOM 0 H GLY A 35 -6.420 -5.517 -9.236 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.989 -5.089 -10.799 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.067 -6.291 -10.118 1.00 0.68 H new ATOM 563 N ILE A 36 -8.415 -3.825 -8.147 1.00 0.70 N ATOM 564 CA ILE A 36 -8.955 -2.841 -7.260 1.00 0.76 C ATOM 565 C ILE A 36 -8.535 -1.509 -7.779 1.00 0.71 C ATOM 566 O ILE A 36 -7.335 -1.293 -7.935 1.00 0.73 O ATOM 567 CB ILE A 36 -8.508 -2.990 -5.836 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.392 -4.444 -5.346 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.500 -2.192 -4.973 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.876 -4.483 -3.909 1.00 1.16 C ATOM 0 H ILE A 36 -7.436 -4.040 -7.959 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.038 -2.962 -7.239 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.491 -2.607 -5.754 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.365 -4.932 -5.403 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -7.717 -5.001 -5.996 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.215 -2.271 -3.924 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.485 -1.145 -5.276 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.504 -2.594 -5.107 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -7.800 -5.519 -3.578 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.893 -4.014 -3.862 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.566 -3.944 -3.260 1.00 1.16 H new ATOM 582 N PRO A 37 -9.331 -0.527 -8.084 1.00 0.75 N ATOM 583 CA PRO A 37 -8.890 0.758 -8.544 1.00 0.79 C ATOM 584 C PRO A 37 -8.170 1.552 -7.509 1.00 0.75 C ATOM 585 O PRO A 37 -8.493 1.457 -6.326 1.00 0.75 O ATOM 586 CB PRO A 37 -10.180 1.471 -8.943 1.00 0.95 C ATOM 587 CG PRO A 37 -11.224 0.384 -9.243 1.00 1.02 C ATOM 588 CD PRO A 37 -10.769 -0.688 -8.239 1.00 0.85 C ATOM 0 HA PRO A 37 -8.170 0.646 -9.355 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.523 2.124 -8.140 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.017 2.100 -9.818 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.244 0.722 -9.062 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.182 0.036 -10.275 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.278 -0.565 -7.283 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.010 -1.687 -8.602 1.00 0.85 H new ATOM 596 N PRO A 38 -7.275 2.444 -7.815 1.00 0.81 N ATOM 597 CA PRO A 38 -6.328 2.974 -6.879 1.00 0.85 C ATOM 598 C PRO A 38 -6.880 4.075 -6.041 1.00 0.89 C ATOM 599 O PRO A 38 -6.295 4.379 -5.002 1.00 0.99 O ATOM 600 CB PRO A 38 -5.191 3.591 -7.691 1.00 1.01 C ATOM 601 CG PRO A 38 -5.737 3.766 -9.117 1.00 1.25 C ATOM 602 CD PRO A 38 -6.783 2.640 -9.170 1.00 0.98 C ATOM 0 HA PRO A 38 -6.025 2.158 -6.223 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.885 4.549 -7.270 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.313 2.946 -7.686 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.181 4.749 -9.271 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.962 3.645 -9.873 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.600 2.905 -9.841 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.340 1.721 -9.555 1.00 0.98 H new ATOM 610 N ASP A 39 -8.019 4.562 -6.566 1.00 0.96 N ATOM 611 CA ASP A 39 -8.776 5.559 -5.875 1.00 1.11 C ATOM 612 C ASP A 39 -9.501 5.045 -4.679 1.00 1.00 C ATOM 613 O ASP A 39 -9.746 5.796 -3.737 1.00 1.14 O ATOM 614 CB ASP A 39 -9.860 6.074 -6.837 1.00 1.39 C ATOM 615 CG ASP A 39 -9.308 6.833 -8.036 1.00 1.73 C ATOM 616 OD1 ASP A 39 -8.623 7.867 -7.813 1.00 2.23 O ATOM 617 OD2 ASP A 39 -9.561 6.469 -9.215 1.00 2.25 O ATOM 0 H ASP A 39 -8.413 4.269 -7.460 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.066 6.318 -5.547 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.448 5.228 -7.194 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.540 6.726 -6.288 1.00 1.39 H new ATOM 622 N GLN A 40 -9.840 3.744 -4.726 1.00 0.87 N ATOM 623 CA GLN A 40 -10.523 3.114 -3.639 1.00 0.84 C ATOM 624 C GLN A 40 -9.597 2.695 -2.549 1.00 0.67 C ATOM 625 O GLN A 40 -9.933 2.453 -1.391 1.00 0.80 O ATOM 626 CB GLN A 40 -11.208 1.813 -4.090 1.00 0.95 C ATOM 627 CG GLN A 40 -12.405 2.151 -4.982 1.00 1.32 C ATOM 628 CD GLN A 40 -13.113 0.872 -5.408 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.953 -0.237 -4.902 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.870 0.969 -6.533 1.00 2.02 N ATOM 0 H GLN A 40 -9.642 3.129 -5.515 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.235 3.862 -3.288 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.501 1.186 -4.634 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.537 1.243 -3.222 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.098 2.799 -4.445 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.070 2.702 -5.861 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.018 1.878 -6.972 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.290 0.133 -6.938 1.00 2.02 H new ATOM 639 N GLN A 41 -8.309 2.566 -2.915 1.00 0.56 N ATOM 640 CA GLN A 41 -7.354 2.005 -2.011 1.00 0.51 C ATOM 641 C GLN A 41 -6.623 3.096 -1.309 1.00 0.49 C ATOM 642 O GLN A 41 -6.397 4.235 -1.715 1.00 0.65 O ATOM 643 CB GLN A 41 -6.238 1.323 -2.820 1.00 0.67 C ATOM 644 CG GLN A 41 -6.709 0.138 -3.665 1.00 0.69 C ATOM 645 CD GLN A 41 -5.444 -0.284 -4.400 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.357 -0.351 -3.829 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.583 -0.441 -5.744 1.00 0.61 N ATOM 0 H GLN A 41 -7.933 2.845 -3.821 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.892 1.337 -1.338 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.777 2.062 -3.476 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.465 0.980 -2.133 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -7.104 -0.668 -3.046 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.501 0.425 -4.357 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.507 -0.377 -6.172 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.764 -0.623 -6.324 1.00 0.61 H new ATOM 656 N ARG A 42 -6.308 2.779 -0.039 1.00 0.47 N ATOM 657 CA ARG A 42 -5.472 3.613 0.767 1.00 0.55 C ATOM 658 C ARG A 42 -4.495 2.861 1.602 1.00 0.46 C ATOM 659 O ARG A 42 -4.826 1.979 2.394 1.00 0.52 O ATOM 660 CB ARG A 42 -6.270 4.503 1.735 1.00 0.73 C ATOM 661 CG ARG A 42 -7.370 5.408 1.178 1.00 1.04 C ATOM 662 CD ARG A 42 -7.992 6.420 2.142 1.00 1.28 C ATOM 663 NE ARG A 42 -8.872 7.293 1.315 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.928 8.012 1.796 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.293 8.118 3.107 1.00 2.34 N ATOM 666 NH2 ARG A 42 -10.644 8.785 0.928 1.00 2.78 N ATOM 0 H ARG A 42 -6.637 1.936 0.432 1.00 0.47 H new ATOM 0 HA ARG A 42 -4.944 4.215 0.028 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -6.727 3.851 2.480 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -5.557 5.138 2.261 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.960 5.956 0.330 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.168 4.773 0.792 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.564 5.916 2.920 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.221 7.006 2.642 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.671 7.358 0.317 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.757 7.633 3.826 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -11.102 8.682 3.367 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -10.386 8.817 -0.058 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -11.437 9.330 1.266 1.00 2.78 H new ATOM 680 N LEU A 43 -3.197 3.164 1.424 1.00 0.46 N ATOM 681 CA LEU A 43 -2.117 2.494 2.080 1.00 0.42 C ATOM 682 C LEU A 43 -1.710 3.158 3.351 1.00 0.43 C ATOM 683 O LEU A 43 -1.278 4.310 3.336 1.00 0.55 O ATOM 684 CB LEU A 43 -0.865 2.305 1.207 1.00 0.55 C ATOM 685 CG LEU A 43 -0.990 1.231 0.113 1.00 0.65 C ATOM 686 CD1 LEU A 43 0.219 1.294 -0.834 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.250 -0.185 0.654 1.00 1.12 C ATOM 0 H LEU A 43 -2.887 3.906 0.797 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.530 1.509 2.296 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.623 3.257 0.734 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.026 2.048 1.853 1.00 0.55 H new ATOM 0 HG LEU A 43 -1.887 1.464 -0.461 1.00 0.65 H new ATOM 0 HD11 LEU A 43 0.118 0.529 -1.604 1.00 1.17 H new ATOM 0 HD12 LEU A 43 0.263 2.277 -1.303 1.00 1.17 H new ATOM 0 HD13 LEU A 43 1.134 1.121 -0.268 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.326 -0.884 -0.179 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.428 -0.483 1.304 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.181 -0.193 1.220 1.00 1.12 H new ATOM 699 N ILE A 44 -1.785 2.422 4.474 1.00 0.42 N ATOM 700 CA ILE A 44 -1.551 2.795 5.834 1.00 0.46 C ATOM 701 C ILE A 44 -0.330 2.080 6.302 1.00 0.42 C ATOM 702 O ILE A 44 -0.176 0.868 6.166 1.00 0.53 O ATOM 703 CB ILE A 44 -2.769 2.578 6.682 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.797 3.687 6.402 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.412 2.540 8.177 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.188 3.438 6.984 1.00 1.27 C ATOM 0 H ILE A 44 -2.044 1.437 4.415 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.362 3.865 5.921 1.00 0.46 H new ATOM 0 HB ILE A 44 -3.201 1.611 6.423 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.415 4.626 6.802 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -3.888 3.814 5.323 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.317 2.381 8.763 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.712 1.726 8.363 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.954 3.486 8.466 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.842 4.274 6.734 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.598 2.519 6.566 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -5.117 3.344 8.068 1.00 1.27 H new ATOM 718 N PHE A 45 0.610 2.829 6.905 1.00 0.42 N ATOM 719 CA PHE A 45 1.785 2.196 7.418 1.00 0.46 C ATOM 720 C PHE A 45 2.139 2.768 8.747 1.00 0.68 C ATOM 721 O PHE A 45 1.967 3.969 8.947 1.00 1.50 O ATOM 722 CB PHE A 45 2.975 2.385 6.463 1.00 0.56 C ATOM 723 CG PHE A 45 4.296 1.836 6.884 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.529 0.484 6.795 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.266 2.686 7.360 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.699 -0.031 7.303 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.488 2.207 7.768 1.00 1.33 C ATOM 728 CZ PHE A 45 6.671 0.845 7.724 1.00 1.02 C ATOM 0 H PHE A 45 0.562 3.840 7.035 1.00 0.42 H new ATOM 0 HA PHE A 45 1.572 1.132 7.516 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.713 1.932 5.507 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.097 3.454 6.287 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.802 -0.166 6.332 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.065 3.746 7.414 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.850 -1.098 7.369 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.269 2.871 8.108 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.624 0.444 8.035 1.00 1.02 H new ATOM 738 N ALA A 46 2.484 1.956 9.763 1.00 0.81 N ATOM 739 CA ALA A 46 2.848 2.404 11.071 1.00 0.96 C ATOM 740 C ALA A 46 1.902 3.337 11.746 1.00 0.97 C ATOM 741 O ALA A 46 2.180 4.409 12.282 1.00 1.21 O ATOM 742 CB ALA A 46 4.294 2.923 11.010 1.00 1.20 C ATOM 0 H ALA A 46 2.510 0.941 9.667 1.00 0.81 H new ATOM 0 HA ALA A 46 2.780 1.543 11.735 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.597 3.272 11.997 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.956 2.118 10.690 1.00 1.20 H new ATOM 0 HB3 ALA A 46 4.355 3.747 10.299 1.00 1.20 H new ATOM 748 N GLY A 47 0.612 2.959 11.692 1.00 0.99 N ATOM 749 CA GLY A 47 -0.449 3.753 12.230 1.00 1.10 C ATOM 750 C GLY A 47 -1.016 4.823 11.361 1.00 1.03 C ATOM 751 O GLY A 47 -2.240 4.936 11.309 1.00 1.30 O ATOM 0 H GLY A 47 0.300 2.086 11.267 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.261 3.083 12.512 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.088 4.220 13.147 1.00 1.10 H new ATOM 755 N LYS A 48 -0.175 5.610 10.667 1.00 0.98 N ATOM 756 CA LYS A 48 -0.577 6.719 9.859 1.00 1.05 C ATOM 757 C LYS A 48 -0.941 6.363 8.457 1.00 0.84 C ATOM 758 O LYS A 48 -0.567 5.324 7.916 1.00 0.81 O ATOM 759 CB LYS A 48 0.575 7.733 9.959 1.00 1.42 C ATOM 760 CG LYS A 48 1.886 7.268 9.322 1.00 1.61 C ATOM 761 CD LYS A 48 3.054 8.053 9.920 1.00 1.87 C ATOM 762 CE LYS A 48 4.344 7.636 9.212 1.00 2.22 C ATOM 763 NZ LYS A 48 5.460 8.259 9.957 1.00 2.55 N ATOM 0 H LYS A 48 0.835 5.466 10.670 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.512 7.141 10.227 1.00 1.05 H new ATOM 0 HB2 LYS A 48 0.265 8.664 9.484 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.756 7.956 11.011 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.027 6.201 9.493 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.850 7.416 8.243 1.00 1.61 H new ATOM 0 HD2 LYS A 48 2.888 9.124 9.802 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.131 7.858 10.990 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.445 6.551 9.200 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.340 7.967 8.174 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 6.363 8.002 9.509 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 5.350 9.293 9.946 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.453 7.921 10.940 1.00 2.55 H new ATOM 777 N GLN A 49 -1.711 7.260 7.815 1.00 0.84 N ATOM 778 CA GLN A 49 -2.053 7.128 6.434 1.00 0.80 C ATOM 779 C GLN A 49 -0.950 7.674 5.594 1.00 0.72 C ATOM 780 O GLN A 49 -0.462 8.781 5.817 1.00 0.83 O ATOM 781 CB GLN A 49 -3.443 7.720 6.147 1.00 1.03 C ATOM 782 CG GLN A 49 -4.140 7.234 4.875 1.00 1.67 C ATOM 783 CD GLN A 49 -5.585 7.711 4.918 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.410 7.226 5.691 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.816 8.744 4.065 1.00 2.48 N ATOM 0 H GLN A 49 -2.102 8.089 8.262 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.147 6.076 6.164 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.090 7.500 6.996 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.348 8.804 6.091 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.636 7.625 3.991 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.100 6.147 4.810 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.069 9.081 3.458 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.737 9.182 4.032 1.00 2.48 H new ATOM 794 N LEU A 50 -0.573 6.938 4.534 1.00 0.69 N ATOM 795 CA LEU A 50 0.487 7.344 3.664 1.00 0.66 C ATOM 796 C LEU A 50 -0.101 8.213 2.606 1.00 0.72 C ATOM 797 O LEU A 50 -1.243 8.012 2.196 1.00 0.90 O ATOM 798 CB LEU A 50 1.398 6.212 3.157 1.00 0.65 C ATOM 799 CG LEU A 50 1.870 5.305 4.305 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.895 4.455 3.534 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.478 6.096 5.475 1.00 0.74 C ATOM 0 H LEU A 50 -1.008 6.052 4.277 1.00 0.69 H new ATOM 0 HA LEU A 50 1.210 7.924 4.237 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.861 5.616 2.419 1.00 0.65 H new ATOM 0 HB3 LEU A 50 2.264 6.640 2.652 1.00 0.65 H new ATOM 0 HG LEU A 50 1.090 4.734 4.808 1.00 0.64 H new ATOM 0 HD11 LEU A 50 3.348 3.730 4.210 1.00 0.77 H new ATOM 0 HD12 LEU A 50 2.394 3.929 2.721 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.670 5.103 3.124 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.794 5.405 6.256 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.340 6.663 5.122 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.732 6.782 5.877 1.00 0.74 H new ATOM 813 N GLU A 51 0.605 9.217 2.057 1.00 0.70 N ATOM 814 CA GLU A 51 0.131 10.109 1.045 1.00 0.76 C ATOM 815 C GLU A 51 0.634 9.679 -0.291 1.00 0.77 C ATOM 816 O GLU A 51 1.820 9.459 -0.527 1.00 1.23 O ATOM 817 CB GLU A 51 0.535 11.556 1.378 1.00 0.88 C ATOM 818 CG GLU A 51 -0.201 11.949 2.660 1.00 1.35 C ATOM 819 CD GLU A 51 0.288 13.364 2.931 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.391 13.591 3.495 1.00 1.89 O ATOM 821 OE2 GLU A 51 -0.505 14.297 2.631 1.00 1.94 O ATOM 0 H GLU A 51 1.565 9.418 2.337 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.958 10.076 1.012 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.614 11.632 1.515 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.269 12.227 0.561 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.282 11.917 2.528 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.040 11.277 3.483 1.00 1.35 H new ATOM 828 N ASP A 52 -0.273 9.671 -1.283 1.00 0.66 N ATOM 829 CA ASP A 52 -0.077 9.063 -2.563 1.00 0.65 C ATOM 830 C ASP A 52 0.924 9.681 -3.477 1.00 0.60 C ATOM 831 O ASP A 52 1.585 9.010 -4.267 1.00 0.62 O ATOM 832 CB ASP A 52 -1.459 9.051 -3.241 1.00 0.81 C ATOM 833 CG ASP A 52 -2.487 8.347 -2.367 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.302 7.169 -1.962 1.00 1.56 O ATOM 835 OD2 ASP A 52 -3.499 8.996 -1.989 1.00 1.44 O ATOM 0 H ASP A 52 -1.189 10.110 -1.188 1.00 0.66 H new ATOM 0 HA ASP A 52 0.352 8.079 -2.375 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.781 10.074 -3.436 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.391 8.548 -4.206 1.00 0.81 H new ATOM 840 N GLY A 53 1.162 10.992 -3.297 1.00 0.68 N ATOM 841 CA GLY A 53 2.287 11.519 -4.005 1.00 0.73 C ATOM 842 C GLY A 53 3.581 11.619 -3.272 1.00 0.72 C ATOM 843 O GLY A 53 4.475 12.327 -3.730 1.00 0.97 O ATOM 0 H GLY A 53 0.630 11.640 -2.716 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.448 10.900 -4.887 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.024 12.516 -4.359 1.00 0.73 H new ATOM 847 N ARG A 54 3.675 10.934 -2.118 1.00 0.64 N ATOM 848 CA ARG A 54 4.945 10.808 -1.474 1.00 0.63 C ATOM 849 C ARG A 54 5.535 9.495 -1.863 1.00 0.59 C ATOM 850 O ARG A 54 4.930 8.662 -2.535 1.00 0.62 O ATOM 851 CB ARG A 54 4.766 10.885 0.051 1.00 0.69 C ATOM 852 CG ARG A 54 4.495 12.259 0.670 1.00 0.82 C ATOM 853 CD ARG A 54 5.748 13.113 0.475 1.00 1.18 C ATOM 854 NE ARG A 54 5.666 14.338 1.318 1.00 1.50 N ATOM 855 CZ ARG A 54 6.715 15.141 1.663 1.00 2.00 C ATOM 856 NH1 ARG A 54 7.967 15.088 1.122 1.00 2.48 N ATOM 857 NH2 ARG A 54 6.494 16.104 2.605 1.00 2.49 N ATOM 0 H ARG A 54 2.896 10.479 -1.642 1.00 0.64 H new ATOM 0 HA ARG A 54 5.609 11.617 -1.780 1.00 0.63 H new ATOM 0 HB2 ARG A 54 3.942 10.226 0.325 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.666 10.480 0.515 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.634 12.729 0.195 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.260 12.161 1.730 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.635 12.538 0.740 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.850 13.390 -0.574 1.00 1.18 H new ATOM 0 HE ARG A 54 4.745 14.600 1.669 1.00 1.50 H new ATOM 0 HH11 ARG A 54 8.180 14.405 0.395 1.00 2.48 H new ATOM 0 HH12 ARG A 54 8.690 15.731 1.445 1.00 2.48 H new ATOM 0 HH21 ARG A 54 5.570 16.204 3.025 1.00 2.49 H new ATOM 0 HH22 ARG A 54 7.253 16.723 2.889 1.00 2.49 H new ATOM 871 N THR A 55 6.767 9.148 -1.451 1.00 0.63 N ATOM 872 CA THR A 55 7.381 7.890 -1.741 1.00 0.61 C ATOM 873 C THR A 55 7.407 6.877 -0.648 1.00 0.59 C ATOM 874 O THR A 55 6.904 7.045 0.462 1.00 0.64 O ATOM 875 CB THR A 55 8.748 8.073 -2.332 1.00 0.68 C ATOM 876 OG1 THR A 55 9.568 8.712 -1.365 1.00 0.75 O ATOM 877 CG2 THR A 55 8.601 8.992 -3.557 1.00 0.76 C ATOM 0 H THR A 55 7.358 9.767 -0.895 1.00 0.63 H new ATOM 0 HA THR A 55 6.705 7.453 -2.476 1.00 0.61 H new ATOM 0 HB THR A 55 9.190 7.119 -2.619 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.194 9.592 -1.149 1.00 0.75 H new ATOM 0 HG21 THR A 55 9.578 9.148 -4.014 1.00 0.76 H new ATOM 0 HG22 THR A 55 7.931 8.528 -4.281 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.189 9.952 -3.245 1.00 0.76 H new ATOM 885 N LEU A 56 8.080 5.736 -0.885 1.00 0.58 N ATOM 886 CA LEU A 56 8.305 4.712 0.087 1.00 0.59 C ATOM 887 C LEU A 56 9.393 5.093 1.031 1.00 0.64 C ATOM 888 O LEU A 56 9.264 4.730 2.200 1.00 0.70 O ATOM 889 CB LEU A 56 8.787 3.526 -0.766 1.00 0.60 C ATOM 890 CG LEU A 56 7.609 2.923 -1.549 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.064 1.769 -2.459 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.468 2.369 -0.679 1.00 1.03 C ATOM 0 H LEU A 56 8.485 5.518 -1.795 1.00 0.58 H new ATOM 0 HA LEU A 56 7.418 4.511 0.688 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.562 3.857 -1.458 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.235 2.766 -0.126 1.00 0.60 H new ATOM 0 HG LEU A 56 7.231 3.771 -2.120 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.204 1.368 -2.996 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.799 2.138 -3.174 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.512 0.982 -1.852 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.684 1.966 -1.320 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.853 1.578 -0.035 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.057 3.170 -0.064 1.00 1.03 H new ATOM 904 N SER A 57 10.427 5.742 0.468 1.00 0.68 N ATOM 905 CA SER A 57 11.539 6.192 1.247 1.00 0.75 C ATOM 906 C SER A 57 11.342 7.356 2.157 1.00 0.76 C ATOM 907 O SER A 57 12.111 7.616 3.080 1.00 0.84 O ATOM 908 CB SER A 57 12.723 6.559 0.336 1.00 0.84 C ATOM 909 OG SER A 57 12.351 7.589 -0.569 1.00 1.19 O ATOM 0 H SER A 57 10.494 5.956 -0.527 1.00 0.68 H new ATOM 0 HA SER A 57 11.710 5.329 1.891 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.568 6.886 0.942 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.050 5.679 -0.219 1.00 0.84 H new ATOM 0 HG SER A 57 11.389 7.758 -0.495 1.00 1.19 H new ATOM 915 N ASP A 58 10.239 8.103 1.966 1.00 0.75 N ATOM 916 CA ASP A 58 9.787 9.103 2.882 1.00 0.78 C ATOM 917 C ASP A 58 9.343 8.555 4.195 1.00 0.77 C ATOM 918 O ASP A 58 9.380 9.224 5.227 1.00 0.86 O ATOM 919 CB ASP A 58 8.626 9.912 2.277 1.00 0.83 C ATOM 920 CG ASP A 58 9.023 10.679 1.023 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.090 11.341 1.136 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.354 10.717 -0.044 1.00 1.86 O ATOM 0 H ASP A 58 9.642 8.007 1.145 1.00 0.75 H new ATOM 0 HA ASP A 58 10.653 9.740 3.062 1.00 0.78 H new ATOM 0 HB2 ASP A 58 7.806 9.236 2.038 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.253 10.614 3.023 1.00 0.83 H new ATOM 927 N TYR A 59 8.837 7.310 4.172 1.00 0.72 N ATOM 928 CA TYR A 59 8.307 6.636 5.317 1.00 0.73 C ATOM 929 C TYR A 59 9.294 5.638 5.818 1.00 0.76 C ATOM 930 O TYR A 59 9.072 4.905 6.782 1.00 0.89 O ATOM 931 CB TYR A 59 7.057 5.857 4.876 1.00 0.73 C ATOM 932 CG TYR A 59 6.038 6.851 4.436 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.772 7.916 5.264 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.472 6.855 3.183 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.909 8.926 4.910 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.647 7.868 2.755 1.00 0.70 C ATOM 937 CZ TYR A 59 4.326 8.846 3.667 1.00 0.74 C ATOM 938 OH TYR A 59 3.341 9.779 3.281 1.00 0.86 O ATOM 0 H TYR A 59 8.795 6.749 3.321 1.00 0.72 H new ATOM 0 HA TYR A 59 8.080 7.366 6.094 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.300 5.172 4.063 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.673 5.253 5.698 1.00 0.73 H new ATOM 0 HD1 TYR A 59 6.259 7.961 6.227 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.683 6.035 2.513 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.698 9.747 5.579 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.267 7.895 1.745 1.00 0.70 H new ATOM 0 HH TYR A 59 3.719 10.683 3.305 1.00 0.86 H new ATOM 948 N ASN A 60 10.527 5.567 5.288 1.00 0.74 N ATOM 949 CA ASN A 60 11.596 4.639 5.500 1.00 0.79 C ATOM 950 C ASN A 60 11.237 3.211 5.271 1.00 0.75 C ATOM 951 O ASN A 60 11.683 2.324 5.996 1.00 0.86 O ATOM 952 CB ASN A 60 12.219 4.686 6.905 1.00 0.95 C ATOM 953 CG ASN A 60 12.447 6.090 7.446 1.00 1.25 C ATOM 954 OD1 ASN A 60 11.820 6.519 8.414 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.319 6.885 6.769 1.00 1.83 N ATOM 0 H ASN A 60 10.812 6.271 4.607 1.00 0.74 H new ATOM 0 HA ASN A 60 12.310 4.981 4.750 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.571 4.145 7.595 1.00 0.95 H new ATOM 0 HB3 ASN A 60 13.173 4.159 6.884 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.461 7.852 7.062 1.00 1.83 H new ATOM 0 HD22 ASN A 60 13.831 6.514 5.969 1.00 1.83 H new ATOM 962 N ILE A 61 10.365 2.933 4.287 1.00 0.67 N ATOM 963 CA ILE A 61 9.992 1.617 3.871 1.00 0.65 C ATOM 964 C ILE A 61 11.092 0.874 3.197 1.00 0.66 C ATOM 965 O ILE A 61 11.541 1.314 2.140 1.00 0.75 O ATOM 966 CB ILE A 61 8.755 1.636 3.023 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.527 2.064 3.844 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.574 0.230 2.427 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.301 2.398 2.996 1.00 0.82 C ATOM 0 H ILE A 61 9.895 3.665 3.753 1.00 0.67 H new ATOM 0 HA ILE A 61 9.771 1.070 4.788 1.00 0.65 H new ATOM 0 HB ILE A 61 8.858 2.367 2.221 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.269 1.264 4.538 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.789 2.935 4.445 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.680 0.211 1.803 1.00 0.72 H new ATOM 0 HG22 ILE A 61 9.444 -0.023 1.821 1.00 0.72 H new ATOM 0 HG23 ILE A 61 8.469 -0.496 3.233 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.477 2.691 3.647 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.539 3.219 2.320 1.00 0.82 H new ATOM 0 HD13 ILE A 61 6.011 1.523 2.415 1.00 0.82 H new ATOM 981 N GLN A 62 11.503 -0.256 3.801 1.00 0.67 N ATOM 982 CA GLN A 62 12.530 -1.186 3.450 1.00 0.70 C ATOM 983 C GLN A 62 11.998 -2.540 3.122 1.00 0.62 C ATOM 984 O GLN A 62 10.771 -2.616 3.150 1.00 0.64 O ATOM 985 CB GLN A 62 13.596 -1.353 4.546 1.00 0.85 C ATOM 986 CG GLN A 62 14.090 -0.056 5.189 1.00 1.27 C ATOM 987 CD GLN A 62 14.941 0.899 4.366 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.688 0.311 3.393 1.00 2.08 O flip ATOM 989 NE2 GLN A 62 14.950 2.103 4.618 1.00 2.16 N flip ATOM 0 H GLN A 62 11.043 -0.554 4.661 1.00 0.67 H new ATOM 0 HA GLN A 62 12.989 -0.747 2.564 1.00 0.70 H new ATOM 0 HB2 GLN A 62 13.190 -1.994 5.329 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.452 -1.875 4.119 1.00 0.85 H new ATOM 0 HG2 GLN A 62 13.214 0.496 5.531 1.00 1.27 H new ATOM 0 HG3 GLN A 62 14.663 -0.326 6.076 1.00 1.27 H new ATOM 0 HE21 GLN A 62 14.361 2.472 5.365 1.00 2.16 H new ATOM 0 HE22 GLN A 62 15.546 2.732 4.080 1.00 2.16 H new ATOM 998 N LYS A 63 12.793 -3.589 2.844 1.00 0.64 N ATOM 999 CA LYS A 63 12.271 -4.862 2.454 1.00 0.62 C ATOM 1000 C LYS A 63 11.529 -5.499 3.578 1.00 0.59 C ATOM 1001 O LYS A 63 11.894 -5.555 4.751 1.00 0.66 O ATOM 1002 CB LYS A 63 13.272 -5.843 1.819 1.00 0.74 C ATOM 1003 CG LYS A 63 14.320 -6.479 2.735 1.00 0.89 C ATOM 1004 CD LYS A 63 15.410 -7.188 1.929 1.00 1.11 C ATOM 1005 CE LYS A 63 16.535 -6.338 1.333 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.674 -7.179 0.902 1.00 2.12 N ATOM 0 H LYS A 63 13.811 -3.553 2.890 1.00 0.64 H new ATOM 0 HA LYS A 63 11.585 -4.630 1.639 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.704 -6.646 1.351 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.797 -5.317 1.022 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.771 -5.710 3.363 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.837 -7.192 3.403 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.866 -7.939 2.574 1.00 1.11 H new ATOM 0 HD3 LYS A 63 14.926 -7.721 1.111 1.00 1.11 H new ATOM 0 HE2 LYS A 63 16.155 -5.773 0.482 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.875 -5.612 2.071 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 18.420 -6.575 0.503 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 18.051 -7.699 1.720 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 17.353 -7.855 0.180 1.00 2.12 H new ATOM 1020 N GLU A 64 10.403 -6.096 3.148 1.00 0.57 N ATOM 1021 CA GLU A 64 9.544 -6.841 4.015 1.00 0.58 C ATOM 1022 C GLU A 64 8.526 -6.051 4.763 1.00 0.56 C ATOM 1023 O GLU A 64 7.905 -6.559 5.695 1.00 0.70 O ATOM 1024 CB GLU A 64 10.209 -7.973 4.819 1.00 0.72 C ATOM 1025 CG GLU A 64 11.118 -8.853 3.961 1.00 0.96 C ATOM 1026 CD GLU A 64 11.547 -10.052 4.795 1.00 1.18 C ATOM 1027 OE1 GLU A 64 12.257 -9.945 5.831 1.00 1.69 O ATOM 1028 OE2 GLU A 64 11.404 -11.216 4.334 1.00 1.71 O ATOM 0 H GLU A 64 10.083 -6.061 2.180 1.00 0.57 H new ATOM 0 HA GLU A 64 8.939 -7.388 3.292 1.00 0.58 H new ATOM 0 HB2 GLU A 64 10.792 -7.541 5.633 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.436 -8.592 5.274 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.592 -9.182 3.065 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.990 -8.289 3.630 1.00 0.96 H new ATOM 1035 N SER A 65 8.339 -4.753 4.462 1.00 0.51 N ATOM 1036 CA SER A 65 7.480 -3.915 5.239 1.00 0.51 C ATOM 1037 C SER A 65 6.026 -4.162 5.029 1.00 0.43 C ATOM 1038 O SER A 65 5.645 -4.349 3.874 1.00 0.50 O ATOM 1039 CB SER A 65 7.794 -2.411 5.176 1.00 0.65 C ATOM 1040 OG SER A 65 9.172 -2.088 5.272 1.00 1.04 O ATOM 0 H SER A 65 8.786 -4.282 3.675 1.00 0.51 H new ATOM 0 HA SER A 65 7.719 -4.231 6.254 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.406 -2.012 4.239 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.260 -1.908 5.982 1.00 0.65 H new ATOM 0 HG SER A 65 9.618 -2.304 4.427 1.00 1.04 H new ATOM 1046 N THR A 66 5.258 -4.259 6.129 1.00 0.45 N ATOM 1047 CA THR A 66 3.908 -4.714 6.009 1.00 0.45 C ATOM 1048 C THR A 66 3.088 -3.472 6.039 1.00 0.43 C ATOM 1049 O THR A 66 2.993 -2.833 7.087 1.00 0.58 O ATOM 1050 CB THR A 66 3.462 -5.710 7.039 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.343 -6.823 7.086 1.00 0.79 O ATOM 1052 CG2 THR A 66 2.103 -6.357 6.722 1.00 0.78 C ATOM 0 H THR A 66 5.560 -4.030 7.076 1.00 0.45 H new ATOM 0 HA THR A 66 3.796 -5.284 5.087 1.00 0.45 H new ATOM 0 HB THR A 66 3.426 -5.130 7.961 1.00 0.61 H new ATOM 0 HG1 THR A 66 4.033 -7.457 7.766 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.845 -7.065 7.509 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.337 -5.584 6.664 1.00 0.78 H new ATOM 0 HG23 THR A 66 2.163 -6.881 5.768 1.00 0.78 H new ATOM 1060 N LEU A 67 2.478 -3.097 4.900 1.00 0.38 N ATOM 1061 CA LEU A 67 1.530 -2.040 4.733 1.00 0.38 C ATOM 1062 C LEU A 67 0.152 -2.598 4.841 1.00 0.37 C ATOM 1063 O LEU A 67 -0.112 -3.749 4.498 1.00 0.50 O ATOM 1064 CB LEU A 67 1.907 -1.367 3.402 1.00 0.46 C ATOM 1065 CG LEU A 67 3.226 -0.649 3.070 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.537 -1.389 3.382 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.086 -0.243 1.593 1.00 1.31 C ATOM 0 H LEU A 67 2.666 -3.577 4.020 1.00 0.38 H new ATOM 0 HA LEU A 67 1.549 -1.269 5.503 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.802 -2.144 2.645 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.123 -0.633 3.217 1.00 0.46 H new ATOM 0 HG LEU A 67 3.345 0.201 3.742 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.384 -0.765 3.097 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.588 -1.604 4.449 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.570 -2.323 2.821 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.988 0.278 1.272 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.945 -1.135 0.982 1.00 1.31 H new ATOM 0 HD23 LEU A 67 2.226 0.416 1.477 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.754 -1.717 5.299 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.135 -2.028 5.505 1.00 0.37 C ATOM 1081 C HIS A 68 -3.018 -1.360 4.508 1.00 0.35 C ATOM 1082 O HIS A 68 -3.137 -0.139 4.414 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.562 -1.599 6.919 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.679 -2.197 7.972 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.344 -1.904 8.165 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.958 -3.194 8.854 1.00 1.48 C ATOM 1087 CE1 HIS A 68 0.079 -2.765 9.128 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.862 -3.552 9.613 1.00 1.51 N ATOM 0 H HIS A 68 -0.517 -0.753 5.535 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.244 -3.106 5.384 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.532 -0.512 6.994 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.594 -1.902 7.095 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -2.930 -3.655 8.950 1.00 1.48 H new ATOM 0 HE1 HIS A 68 1.103 -2.802 9.469 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -0.797 -4.246 10.357 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.565 -2.167 3.582 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.468 -1.727 2.564 1.00 0.38 C ATOM 1098 C LEU A 69 -5.855 -1.708 3.107 1.00 0.41 C ATOM 1099 O LEU A 69 -6.405 -2.666 3.647 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.537 -2.722 1.393 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.636 -2.531 0.334 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.687 -1.146 -0.332 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.575 -3.598 -0.771 1.00 1.14 C ATOM 0 H LEU A 69 -3.370 -3.167 3.541 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.111 -0.750 2.237 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.575 -2.699 0.881 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.651 -3.721 1.813 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.549 -2.635 0.921 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.497 -1.122 -1.061 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.859 -0.383 0.427 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.741 -0.949 -0.836 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.371 -3.419 -1.494 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.610 -3.546 -1.274 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.701 -4.587 -0.330 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.518 -0.537 3.110 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.894 -0.304 3.423 1.00 0.56 C ATOM 1117 C VAL A 70 -8.674 0.183 2.250 1.00 0.55 C ATOM 1118 O VAL A 70 -8.147 0.789 1.320 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.273 0.450 4.662 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -7.808 -0.321 5.910 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.775 1.902 4.565 1.00 0.97 C ATOM 0 H VAL A 70 -6.040 0.331 2.869 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.177 -1.320 3.696 1.00 0.56 H new ATOM 0 HB VAL A 70 -9.356 0.524 4.759 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.087 0.234 6.806 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -8.282 -1.303 5.929 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -6.725 -0.441 5.881 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -8.054 2.444 5.469 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.690 1.908 4.459 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -8.227 2.385 3.699 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.968 -0.179 2.201 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.825 0.203 1.122 1.00 0.84 C ATOM 1133 C LEU A 71 -11.799 1.216 1.617 1.00 0.85 C ATOM 1134 O LEU A 71 -12.449 1.145 2.659 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.315 -1.057 0.389 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.280 -2.076 -0.120 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.026 -3.247 -0.780 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.350 -1.395 -1.138 1.00 2.78 C ATOM 0 H LEU A 71 -10.425 -0.743 2.918 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.331 0.742 0.314 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.993 -1.584 1.060 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.904 -0.731 -0.468 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.678 -2.450 0.708 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.305 -3.978 -1.146 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.682 -3.719 -0.049 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.621 -2.875 -1.614 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.616 -2.116 -1.499 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -9.938 -1.024 -1.977 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.835 -0.562 -0.660 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.911 2.282 0.802 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.750 3.422 1.001 1.00 1.10 C ATOM 1152 C ARG A 72 -13.349 3.705 -0.333 1.00 1.35 C ATOM 1153 O ARG A 72 -12.918 4.666 -0.969 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.972 4.652 1.496 1.00 1.34 C ATOM 1155 CG ARG A 72 -12.876 5.721 2.116 1.00 1.65 C ATOM 1156 CD ARG A 72 -13.891 5.207 3.139 1.00 1.99 C ATOM 1157 NE ARG A 72 -14.308 6.371 3.969 1.00 2.54 N ATOM 1158 CZ ARG A 72 -14.085 6.428 5.315 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -13.531 5.399 6.021 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -14.513 7.533 5.992 1.00 3.75 N ATOM 0 H ARG A 72 -11.372 2.349 -0.062 1.00 0.92 H new ATOM 0 HA ARG A 72 -13.495 3.214 1.769 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -11.234 4.336 2.233 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -11.423 5.088 0.661 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -12.247 6.470 2.597 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -13.416 6.226 1.315 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -14.752 4.764 2.638 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -13.449 4.429 3.762 1.00 1.99 H new ATOM 0 HE ARG A 72 -14.778 7.155 3.515 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -13.263 4.539 5.543 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -13.385 5.491 7.026 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -14.985 8.287 5.492 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -14.361 7.605 6.998 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.318 2.926 -0.848 1.00 1.54 N ATOM 1175 CA LEU A 73 -14.915 3.126 -2.131 1.00 1.93 C ATOM 1176 C LEU A 73 -16.036 4.106 -2.201 1.00 2.13 C ATOM 1177 O LEU A 73 -16.611 4.498 -1.188 1.00 2.57 O ATOM 1178 CB LEU A 73 -15.320 1.832 -2.857 1.00 2.23 C ATOM 1179 CG LEU A 73 -16.333 0.829 -2.280 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -17.765 1.251 -2.651 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -16.099 -0.613 -2.761 1.00 3.14 C ATOM 0 H LEU A 73 -14.701 2.123 -0.348 1.00 1.54 H new ATOM 0 HA LEU A 73 -14.078 3.580 -2.662 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -15.703 2.132 -3.833 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -14.400 1.275 -3.033 1.00 2.23 H new ATOM 0 HG LEU A 73 -16.193 0.842 -1.199 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -18.474 0.534 -2.238 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -17.970 2.241 -2.243 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -17.867 1.278 -3.736 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -16.847 -1.270 -2.318 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -16.180 -0.652 -3.847 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -15.104 -0.940 -2.459 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.342 4.570 -3.426 1.00 2.32 N ATOM 1194 CA ARG A 74 -17.475 5.396 -3.709 1.00 2.55 C ATOM 1195 C ARG A 74 -18.508 4.580 -4.406 1.00 2.58 C ATOM 1196 O ARG A 74 -19.675 4.814 -4.093 1.00 3.08 O ATOM 1197 CB ARG A 74 -17.127 6.589 -4.615 1.00 3.29 C ATOM 1198 CG ARG A 74 -16.188 7.554 -3.889 1.00 4.01 C ATOM 1199 CD ARG A 74 -15.607 8.828 -4.505 1.00 4.67 C ATOM 1200 NE ARG A 74 -14.657 8.408 -5.573 1.00 5.36 N ATOM 1201 CZ ARG A 74 -13.728 9.243 -6.122 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -13.691 10.587 -5.884 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -12.681 8.675 -6.790 1.00 6.80 N ATOM 0 H ARG A 74 -15.779 4.362 -4.251 1.00 2.32 H new ATOM 0 HA ARG A 74 -17.835 5.784 -2.756 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -16.656 6.233 -5.531 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -18.039 7.110 -4.908 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -16.716 7.868 -2.989 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -15.334 6.958 -3.567 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -16.400 9.451 -4.919 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -15.096 9.423 -3.748 1.00 4.67 H new ATOM 0 HE ARG A 74 -14.703 7.447 -5.911 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -14.382 11.015 -5.268 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -12.972 11.163 -6.322 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -12.614 7.660 -6.865 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -11.966 9.266 -7.214 1.00 6.80 H new ATOM 1217 N GLY A 75 -18.116 3.775 -5.411 1.00 2.73 N ATOM 1218 CA GLY A 75 -19.020 3.131 -6.312 1.00 3.22 C ATOM 1219 C GLY A 75 -18.181 2.147 -7.053 1.00 3.16 C ATOM 1220 O GLY A 75 -17.810 1.049 -6.641 1.00 3.57 O ATOM 0 H GLY A 75 -17.136 3.566 -5.602 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -19.829 2.636 -5.775 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -19.481 3.849 -6.991 1.00 3.22 H new ATOM 1224 N GLY A 76 -17.779 2.569 -8.265 1.00 3.14 N ATOM 1225 CA GLY A 76 -16.929 1.836 -9.151 1.00 3.37 C ATOM 1226 C GLY A 76 -16.120 2.728 -10.082 1.00 3.48 C ATOM 1227 O GLY A 76 -15.028 2.287 -10.530 1.00 3.87 O ATOM 1228 OXT GLY A 76 -16.526 3.914 -10.202 1.00 3.70 O ATOM 0 H GLY A 76 -18.063 3.471 -8.647 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -16.247 1.221 -8.564 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -17.537 1.156 -9.748 1.00 3.37 H new TER 1232 GLY A 76