USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 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 135:sc= 0.206 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.448 USER MOD Set 2.1: A 7 THR OG1 : rot 170:sc= 0.192 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0262 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 138:sc= 0.197 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 170:sc= 0.343 USER MOD Single : A 1 MET CE :methyl -159:sc= 0 (180deg=-0.663) USER MOD Single : A 1 MET N :NH3+ -169:sc= 1.3 (180deg=1.19) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= 1.18 (180deg=1) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -160:sc= 0.153 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 27 LYS NZ :NH3+ -149:sc= 0.998 (180deg=-0.49!) USER MOD Single : A 29 LYS NZ :NH3+ -165:sc= -0.0606 (180deg=-0.495) USER MOD Single : A 31 GLN : amide:sc= -0.819 K(o=-0.82,f=-2.1) USER MOD Single : A 33 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.245) USER MOD Single : A 40 GLN : amide:sc= -0.17 K(o=-0.17,f=-0.88) USER MOD Single : A 41 GLN : amide:sc= -0.104 K(o=-0.1,f=-5.5!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 80:sc= 0.969 USER MOD Single : A 60 ASN : amide:sc= 0.459 X(o=0.46,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 78:sc= 1.27 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS :FLIP no HD1:sc= -0.56 F(o=-1.1,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.160 -4.309 -3.302 1.00 0.78 N ATOM 2 CA MET A 1 12.755 -4.485 -1.890 1.00 0.70 C ATOM 3 C MET A 1 11.403 -5.089 -1.718 1.00 0.62 C ATOM 4 O MET A 1 10.437 -4.708 -2.377 1.00 0.68 O ATOM 5 CB MET A 1 12.876 -3.148 -1.139 1.00 0.75 C ATOM 6 CG MET A 1 12.646 -3.220 0.372 1.00 0.79 C ATOM 7 SD MET A 1 12.775 -1.615 1.216 1.00 1.10 S ATOM 8 CE MET A 1 11.169 -0.842 0.873 1.00 0.84 C ATOM 0 H1 MET A 1 14.169 -4.063 -3.345 1.00 0.78 H new ATOM 0 H2 MET A 1 12.997 -5.194 -3.823 1.00 0.78 H new ATOM 0 H3 MET A 1 12.599 -3.546 -3.732 1.00 0.78 H new ATOM 0 HA MET A 1 13.444 -5.209 -1.454 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.870 -2.739 -1.319 1.00 0.75 H new ATOM 0 HB3 MET A 1 12.160 -2.445 -1.565 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.657 -3.639 0.559 1.00 0.79 H new ATOM 0 HG3 MET A 1 13.371 -3.907 0.807 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.251 0.238 0.997 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.867 -1.068 -0.150 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.423 -1.231 1.566 1.00 0.84 H new ATOM 20 N GLN A 2 11.230 -6.088 -0.835 1.00 0.59 N ATOM 21 CA GLN A 2 10.067 -6.919 -0.789 1.00 0.56 C ATOM 22 C GLN A 2 9.210 -6.574 0.380 1.00 0.50 C ATOM 23 O GLN A 2 9.378 -7.168 1.444 1.00 0.60 O ATOM 24 CB GLN A 2 10.537 -8.381 -0.731 1.00 0.71 C ATOM 25 CG GLN A 2 9.334 -9.318 -0.864 1.00 1.15 C ATOM 26 CD GLN A 2 9.814 -10.751 -0.687 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.476 -11.514 0.216 1.00 1.87 O ATOM 28 NE2 GLN A 2 10.653 -11.263 -1.626 1.00 1.72 N ATOM 0 H GLN A 2 11.925 -6.326 -0.127 1.00 0.59 H new ATOM 0 HA GLN A 2 9.455 -6.763 -1.678 1.00 0.56 H new ATOM 0 HB2 GLN A 2 11.251 -8.575 -1.531 1.00 0.71 H new ATOM 0 HB3 GLN A 2 11.054 -8.569 0.210 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.581 -9.076 -0.114 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.864 -9.194 -1.840 1.00 1.15 H new ATOM 0 HE21 GLN A 2 10.969 -10.679 -2.400 1.00 1.72 H new ATOM 0 HE22 GLN A 2 10.966 -12.231 -1.556 1.00 1.72 H new ATOM 37 N ILE A 3 8.214 -5.712 0.110 1.00 0.44 N ATOM 38 CA ILE A 3 7.283 -5.325 1.125 1.00 0.42 C ATOM 39 C ILE A 3 6.097 -6.226 1.162 1.00 0.40 C ATOM 40 O ILE A 3 5.842 -6.981 0.225 1.00 0.50 O ATOM 41 CB ILE A 3 6.936 -3.865 1.106 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.136 -3.508 -0.159 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.228 -3.070 1.356 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.427 -2.156 -0.140 1.00 0.72 C ATOM 0 H ILE A 3 8.053 -5.286 -0.803 1.00 0.44 H new ATOM 0 HA ILE A 3 7.797 -5.458 2.077 1.00 0.42 H new ATOM 0 HB ILE A 3 6.252 -3.588 1.908 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.814 -3.529 -1.012 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.390 -4.285 -0.325 1.00 0.55 H new ATOM 0 HG21 ILE A 3 8.006 -2.003 1.348 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.644 -3.347 2.325 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.952 -3.296 0.573 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.896 -2.010 -1.081 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.716 -2.129 0.686 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.162 -1.361 -0.012 1.00 0.72 H new ATOM 56 N PHE A 4 5.288 -6.176 2.235 1.00 0.37 N ATOM 57 CA PHE A 4 4.130 -7.014 2.258 1.00 0.38 C ATOM 58 C PHE A 4 2.942 -6.126 2.403 1.00 0.39 C ATOM 59 O PHE A 4 2.928 -5.207 3.220 1.00 0.60 O ATOM 60 CB PHE A 4 3.998 -8.017 3.417 1.00 0.45 C ATOM 61 CG PHE A 4 5.052 -9.062 3.284 1.00 0.51 C ATOM 62 CD1 PHE A 4 4.720 -10.148 2.509 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.181 -9.078 4.066 1.00 1.30 C ATOM 64 CE1 PHE A 4 5.628 -11.166 2.337 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.034 -10.150 3.953 1.00 1.40 C ATOM 66 CZ PHE A 4 6.777 -11.192 3.092 1.00 0.85 C ATOM 0 H PHE A 4 5.425 -5.583 3.054 1.00 0.37 H new ATOM 0 HA PHE A 4 4.210 -7.597 1.340 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.098 -7.502 4.372 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.010 -8.477 3.405 1.00 0.45 H new ATOM 0 HD1 PHE A 4 3.750 -10.201 2.037 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.393 -8.270 4.751 1.00 1.30 H new ATOM 0 HE1 PHE A 4 5.439 -11.943 1.611 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.930 -10.175 4.556 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.468 -12.018 3.010 1.00 0.85 H new ATOM 76 N VAL A 5 1.901 -6.295 1.569 1.00 0.35 N ATOM 77 CA VAL A 5 0.650 -5.605 1.650 1.00 0.35 C ATOM 78 C VAL A 5 -0.412 -6.593 1.991 1.00 0.35 C ATOM 79 O VAL A 5 -0.849 -7.361 1.135 1.00 0.46 O ATOM 80 CB VAL A 5 0.259 -4.855 0.412 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.073 -4.100 0.562 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.266 -3.788 -0.049 1.00 0.56 C ATOM 0 H VAL A 5 1.935 -6.953 0.791 1.00 0.35 H new ATOM 0 HA VAL A 5 0.767 -4.844 2.421 1.00 0.35 H new ATOM 0 HB VAL A 5 0.200 -5.660 -0.321 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.301 -3.577 -0.367 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -1.870 -4.809 0.785 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.992 -3.378 1.375 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.894 -3.302 -0.951 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.394 -3.045 0.738 1.00 0.56 H new ATOM 0 HG23 VAL A 5 2.225 -4.260 -0.261 1.00 0.56 H new ATOM 92 N LYS A 6 -0.919 -6.517 3.234 1.00 0.36 N ATOM 93 CA LYS A 6 -1.945 -7.363 3.759 1.00 0.39 C ATOM 94 C LYS A 6 -3.271 -6.686 3.716 1.00 0.46 C ATOM 95 O LYS A 6 -3.422 -5.538 4.133 1.00 0.53 O ATOM 96 CB LYS A 6 -1.746 -7.595 5.267 1.00 0.54 C ATOM 97 CG LYS A 6 -0.728 -8.700 5.557 1.00 1.22 C ATOM 98 CD LYS A 6 -0.806 -9.318 6.955 1.00 1.37 C ATOM 99 CE LYS A 6 0.329 -10.254 7.377 1.00 1.93 C ATOM 100 NZ LYS A 6 0.370 -11.429 6.478 1.00 2.09 N ATOM 0 H LYS A 6 -0.594 -5.826 3.910 1.00 0.36 H new ATOM 0 HA LYS A 6 -1.901 -8.275 3.164 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.415 -6.668 5.734 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.702 -7.857 5.721 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.859 -9.493 4.821 1.00 1.22 H new ATOM 0 HG3 LYS A 6 0.273 -8.294 5.414 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.859 -8.506 7.680 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.743 -9.871 7.027 1.00 1.37 H new ATOM 0 HE2 LYS A 6 1.281 -9.725 7.342 1.00 1.93 H new ATOM 0 HE3 LYS A 6 0.182 -10.578 8.407 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 1.358 -11.651 6.241 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.064 -12.246 6.954 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.156 -11.217 5.606 1.00 2.09 H new ATOM 114 N THR A 7 -4.278 -7.435 3.233 1.00 0.58 N ATOM 115 CA THR A 7 -5.630 -6.994 3.085 1.00 0.78 C ATOM 116 C THR A 7 -6.578 -7.447 4.142 1.00 0.94 C ATOM 117 O THR A 7 -6.225 -8.398 4.839 1.00 0.99 O ATOM 118 CB THR A 7 -6.212 -7.355 1.750 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.474 -8.736 1.540 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.291 -6.982 0.576 1.00 0.92 C ATOM 0 H THR A 7 -4.141 -8.399 2.930 1.00 0.58 H new ATOM 0 HA THR A 7 -5.531 -5.913 3.183 1.00 0.78 H new ATOM 0 HB THR A 7 -7.143 -6.788 1.775 1.00 0.90 H new ATOM 0 HG1 THR A 7 -6.994 -8.849 0.717 1.00 0.90 H new ATOM 0 HG21 THR A 7 -5.765 -7.267 -0.363 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.113 -5.907 0.581 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.341 -7.508 0.677 1.00 0.92 H new ATOM 128 N LEU A 8 -7.787 -6.896 4.358 1.00 1.17 N ATOM 129 CA LEU A 8 -8.860 -7.341 5.192 1.00 1.39 C ATOM 130 C LEU A 8 -9.261 -8.759 4.971 1.00 1.44 C ATOM 131 O LEU A 8 -9.372 -9.490 5.955 1.00 1.60 O ATOM 132 CB LEU A 8 -10.038 -6.389 4.922 1.00 1.66 C ATOM 133 CG LEU A 8 -11.226 -6.649 5.864 1.00 2.11 C ATOM 134 CD1 LEU A 8 -11.006 -6.916 7.362 1.00 2.53 C ATOM 135 CD2 LEU A 8 -12.289 -5.570 5.594 1.00 2.43 C ATOM 0 H LEU A 8 -8.039 -6.028 3.885 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.534 -7.316 6.232 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.703 -5.358 5.039 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.365 -6.503 3.888 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.550 -7.654 5.595 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.968 -7.074 7.849 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -10.386 -7.804 7.486 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -10.507 -6.059 7.815 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -13.145 -5.730 6.250 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.864 -4.585 5.786 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.612 -5.630 4.555 1.00 2.43 H new ATOM 147 N THR A 9 -9.478 -9.171 3.710 1.00 1.41 N ATOM 148 CA THR A 9 -10.143 -10.409 3.443 1.00 1.51 C ATOM 149 C THR A 9 -9.304 -11.617 3.682 1.00 1.37 C ATOM 150 O THR A 9 -9.741 -12.672 4.140 1.00 1.62 O ATOM 151 CB THR A 9 -10.691 -10.477 2.048 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.700 -9.977 1.162 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.902 -9.529 2.062 1.00 2.08 C ATOM 0 H THR A 9 -9.195 -8.651 2.879 1.00 1.41 H new ATOM 0 HA THR A 9 -10.961 -10.421 4.163 1.00 1.51 H new ATOM 0 HB THR A 9 -10.965 -11.484 1.735 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.035 -10.013 0.242 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.366 -9.517 1.076 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.626 -9.875 2.800 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.573 -8.522 2.320 1.00 2.08 H new ATOM 161 N GLY A 10 -8.012 -11.570 3.311 1.00 1.18 N ATOM 162 CA GLY A 10 -7.126 -12.649 3.622 1.00 1.22 C ATOM 163 C GLY A 10 -5.930 -12.729 2.738 1.00 0.99 C ATOM 164 O GLY A 10 -5.334 -13.805 2.697 1.00 1.31 O ATOM 0 H GLY A 10 -7.585 -10.796 2.802 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.794 -12.546 4.655 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.677 -13.587 3.556 1.00 1.22 H new ATOM 168 N LYS A 11 -5.617 -11.660 1.985 1.00 0.73 N ATOM 169 CA LYS A 11 -4.506 -11.665 1.084 1.00 0.60 C ATOM 170 C LYS A 11 -3.345 -10.836 1.516 1.00 0.51 C ATOM 171 O LYS A 11 -3.403 -9.708 2.003 1.00 0.63 O ATOM 172 CB LYS A 11 -5.120 -11.295 -0.277 1.00 0.75 C ATOM 173 CG LYS A 11 -4.086 -10.901 -1.333 1.00 0.87 C ATOM 174 CD LYS A 11 -3.158 -12.017 -1.815 1.00 1.04 C ATOM 175 CE LYS A 11 -2.530 -11.813 -3.195 1.00 1.30 C ATOM 176 NZ LYS A 11 -3.474 -11.794 -4.335 1.00 1.40 N ATOM 0 H LYS A 11 -6.139 -10.784 2.001 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.022 -12.641 1.041 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -5.699 -12.142 -0.646 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.817 -10.469 -0.138 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -4.614 -10.497 -2.197 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -3.473 -10.095 -0.929 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -2.356 -12.137 -1.086 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -3.720 -12.951 -1.827 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -1.980 -10.872 -3.188 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -1.802 -12.607 -3.363 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -2.964 -12.024 -5.212 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -4.224 -12.496 -4.176 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -3.898 -10.848 -4.419 1.00 1.40 H new ATOM 190 N THR A 12 -2.160 -11.457 1.379 1.00 0.49 N ATOM 191 CA THR A 12 -0.834 -10.960 1.573 1.00 0.48 C ATOM 192 C THR A 12 -0.255 -10.856 0.205 1.00 0.52 C ATOM 193 O THR A 12 0.117 -11.809 -0.478 1.00 0.72 O ATOM 194 CB THR A 12 0.004 -11.863 2.430 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.565 -11.969 3.726 1.00 0.77 O ATOM 196 CG2 THR A 12 1.400 -11.227 2.534 1.00 0.78 C ATOM 0 H THR A 12 -2.134 -12.436 1.095 1.00 0.49 H new ATOM 0 HA THR A 12 -0.855 -10.005 2.098 1.00 0.48 H new ATOM 0 HB THR A 12 0.058 -12.861 1.995 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.110 -12.679 4.226 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.041 -11.856 3.151 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.833 -11.135 1.538 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.317 -10.239 2.986 1.00 0.78 H new ATOM 204 N ILE A 13 -0.088 -9.637 -0.340 1.00 0.48 N ATOM 205 CA ILE A 13 0.549 -9.380 -1.594 1.00 0.55 C ATOM 206 C ILE A 13 2.006 -9.215 -1.326 1.00 0.51 C ATOM 207 O ILE A 13 2.392 -8.516 -0.390 1.00 0.56 O ATOM 208 CB ILE A 13 -0.113 -8.300 -2.397 1.00 0.69 C ATOM 209 CG1 ILE A 13 -1.583 -8.020 -2.043 1.00 1.15 C ATOM 210 CG2 ILE A 13 0.044 -8.690 -3.877 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.383 -7.132 -2.996 1.00 1.55 C ATOM 0 H ILE A 13 -0.415 -8.787 0.119 1.00 0.48 H new ATOM 0 HA ILE A 13 0.431 -10.226 -2.271 1.00 0.55 H new ATOM 0 HB ILE A 13 0.379 -7.356 -2.163 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.098 -8.977 -1.964 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -1.609 -7.561 -1.055 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.424 -7.932 -4.505 1.00 1.13 H new ATOM 0 HG22 ILE A 13 1.103 -8.762 -4.124 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.436 -9.653 -4.052 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.401 -7.021 -2.622 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -1.912 -6.151 -3.062 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.408 -7.590 -3.985 1.00 1.55 H new ATOM 223 N THR A 14 2.826 -9.915 -2.130 1.00 0.55 N ATOM 224 CA THR A 14 4.255 -9.884 -2.072 1.00 0.54 C ATOM 225 C THR A 14 4.550 -8.950 -3.195 1.00 0.55 C ATOM 226 O THR A 14 4.487 -9.273 -4.379 1.00 0.72 O ATOM 227 CB THR A 14 4.949 -11.214 -2.072 1.00 0.67 C ATOM 228 OG1 THR A 14 4.443 -12.179 -1.162 1.00 1.08 O ATOM 229 CG2 THR A 14 6.415 -10.872 -1.756 1.00 1.03 C ATOM 0 H THR A 14 2.473 -10.535 -2.859 1.00 0.55 H new ATOM 0 HA THR A 14 4.661 -9.546 -1.119 1.00 0.54 H new ATOM 0 HB THR A 14 4.797 -11.702 -3.035 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.961 -13.007 -1.242 1.00 1.08 H new ATOM 0 HG21 THR A 14 7.006 -11.788 -1.734 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.807 -10.206 -2.524 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.473 -10.380 -0.785 1.00 1.03 H new ATOM 237 N LEU A 15 4.881 -7.704 -2.813 1.00 0.50 N ATOM 238 CA LEU A 15 5.255 -6.659 -3.715 1.00 0.55 C ATOM 239 C LEU A 15 6.726 -6.425 -3.732 1.00 0.52 C ATOM 240 O LEU A 15 7.392 -6.156 -2.734 1.00 0.58 O ATOM 241 CB LEU A 15 4.556 -5.339 -3.349 1.00 0.69 C ATOM 242 CG LEU A 15 3.026 -5.407 -3.489 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.533 -3.986 -3.168 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.416 -5.892 -4.815 1.00 1.55 C ATOM 0 H LEU A 15 4.888 -7.412 -1.836 1.00 0.50 H new ATOM 0 HA LEU A 15 4.941 -6.988 -4.706 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.809 -5.073 -2.323 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.938 -4.543 -3.988 1.00 0.69 H new ATOM 0 HG LEU A 15 2.692 -6.193 -2.812 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.446 -3.951 -3.246 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.832 -3.717 -2.155 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.970 -3.281 -3.875 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.329 -5.878 -4.742 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.734 -5.234 -5.624 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.753 -6.908 -5.020 1.00 1.55 H new ATOM 256 N GLU A 16 7.325 -6.370 -4.935 1.00 0.59 N ATOM 257 CA GLU A 16 8.675 -5.927 -5.097 1.00 0.63 C ATOM 258 C GLU A 16 8.714 -4.490 -5.491 1.00 0.65 C ATOM 259 O GLU A 16 8.290 -4.135 -6.589 1.00 0.81 O ATOM 260 CB GLU A 16 9.251 -6.766 -6.250 1.00 0.76 C ATOM 261 CG GLU A 16 8.800 -8.223 -6.126 1.00 1.41 C ATOM 262 CD GLU A 16 9.639 -9.195 -6.942 1.00 1.52 C ATOM 263 OE1 GLU A 16 9.716 -9.017 -8.188 1.00 1.92 O ATOM 264 OE2 GLU A 16 10.228 -10.132 -6.340 1.00 1.95 O ATOM 0 H GLU A 16 6.867 -6.636 -5.806 1.00 0.59 H new ATOM 0 HA GLU A 16 9.235 -6.039 -4.169 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.922 -6.357 -7.205 1.00 0.76 H new ATOM 0 HB3 GLU A 16 10.340 -6.713 -6.238 1.00 0.76 H new ATOM 0 HG2 GLU A 16 8.837 -8.517 -5.077 1.00 1.41 H new ATOM 0 HG3 GLU A 16 7.760 -8.300 -6.443 1.00 1.41 H new ATOM 271 N VAL A 17 9.242 -3.610 -4.621 1.00 0.61 N ATOM 272 CA VAL A 17 9.234 -2.223 -4.965 1.00 0.63 C ATOM 273 C VAL A 17 10.628 -1.722 -4.814 1.00 0.65 C ATOM 274 O VAL A 17 11.400 -2.374 -4.112 1.00 0.76 O ATOM 275 CB VAL A 17 8.306 -1.534 -4.007 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.843 -1.889 -4.316 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.688 -1.719 -2.529 1.00 0.92 C ATOM 0 H VAL A 17 9.657 -3.843 -3.719 1.00 0.61 H new ATOM 0 HA VAL A 17 8.897 -2.041 -5.985 1.00 0.63 H new ATOM 0 HB VAL A 17 8.419 -0.462 -4.168 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.188 -1.379 -3.610 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.599 -1.574 -5.330 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.703 -2.966 -4.227 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.971 -1.192 -1.899 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.678 -2.780 -2.281 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.686 -1.316 -2.358 1.00 0.92 H new ATOM 287 N GLU A 18 11.067 -0.643 -5.487 1.00 0.68 N ATOM 288 CA GLU A 18 12.257 0.065 -5.129 1.00 0.74 C ATOM 289 C GLU A 18 11.873 1.071 -4.099 1.00 0.71 C ATOM 290 O GLU A 18 10.698 1.434 -4.084 1.00 0.74 O ATOM 291 CB GLU A 18 12.755 1.006 -6.239 1.00 0.88 C ATOM 292 CG GLU A 18 13.393 0.146 -7.331 1.00 1.16 C ATOM 293 CD GLU A 18 14.578 -0.621 -6.761 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.706 -0.060 -6.743 1.00 2.35 O ATOM 295 OE2 GLU A 18 14.467 -1.866 -6.608 1.00 2.33 O ATOM 0 H GLU A 18 10.585 -0.254 -6.297 1.00 0.68 H new ATOM 0 HA GLU A 18 12.991 -0.694 -4.860 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.928 1.588 -6.646 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.479 1.717 -5.841 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.658 -0.551 -7.733 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.721 0.777 -8.158 1.00 1.16 H new ATOM 302 N PRO A 19 12.584 1.604 -3.150 1.00 0.74 N ATOM 303 CA PRO A 19 12.120 2.577 -2.204 1.00 0.74 C ATOM 304 C PRO A 19 11.888 3.923 -2.800 1.00 0.70 C ATOM 305 O PRO A 19 11.138 4.699 -2.208 1.00 0.74 O ATOM 306 CB PRO A 19 13.275 2.732 -1.218 1.00 0.86 C ATOM 307 CG PRO A 19 14.081 1.425 -1.266 1.00 0.95 C ATOM 308 CD PRO A 19 13.781 0.919 -2.686 1.00 0.82 C ATOM 0 HA PRO A 19 11.173 2.243 -1.780 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.902 3.582 -1.488 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.901 2.918 -0.211 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.146 1.596 -1.110 1.00 0.95 H new ATOM 0 HG3 PRO A 19 13.757 0.717 -0.503 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.621 1.122 -3.351 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.629 -0.160 -2.684 1.00 0.82 H new ATOM 316 N SER A 20 12.458 4.134 -3.999 1.00 0.70 N ATOM 317 CA SER A 20 12.160 5.260 -4.827 1.00 0.74 C ATOM 318 C SER A 20 10.838 5.159 -5.506 1.00 0.71 C ATOM 319 O SER A 20 10.352 6.123 -6.095 1.00 0.80 O ATOM 320 CB SER A 20 13.223 5.490 -5.916 1.00 0.89 C ATOM 321 OG SER A 20 14.419 6.126 -5.491 1.00 1.45 O ATOM 0 H SER A 20 13.148 3.502 -4.405 1.00 0.70 H new ATOM 0 HA SER A 20 12.146 6.100 -4.132 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.483 4.526 -6.352 1.00 0.89 H new ATOM 0 HB3 SER A 20 12.778 6.090 -6.710 1.00 0.89 H new ATOM 0 HG SER A 20 15.027 6.223 -6.254 1.00 1.45 H new ATOM 327 N ASP A 21 10.112 4.031 -5.407 1.00 0.70 N ATOM 328 CA ASP A 21 8.806 3.957 -5.984 1.00 0.73 C ATOM 329 C ASP A 21 7.853 4.738 -5.146 1.00 0.64 C ATOM 330 O ASP A 21 7.975 4.903 -3.933 1.00 0.66 O ATOM 331 CB ASP A 21 8.367 2.491 -6.144 1.00 0.87 C ATOM 332 CG ASP A 21 8.947 1.886 -7.414 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.882 2.622 -8.434 1.00 1.69 O ATOM 334 OD2 ASP A 21 9.508 0.757 -7.428 1.00 1.50 O ATOM 0 H ASP A 21 10.423 3.182 -4.935 1.00 0.70 H new ATOM 0 HA ASP A 21 8.819 4.394 -6.983 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.693 1.913 -5.279 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.279 2.434 -6.173 1.00 0.87 H new ATOM 339 N THR A 22 6.762 5.244 -5.750 1.00 0.63 N ATOM 340 CA THR A 22 5.747 5.994 -5.078 1.00 0.58 C ATOM 341 C THR A 22 4.656 5.183 -4.466 1.00 0.53 C ATOM 342 O THR A 22 4.518 3.990 -4.727 1.00 0.58 O ATOM 343 CB THR A 22 5.146 7.063 -5.943 1.00 0.63 C ATOM 344 OG1 THR A 22 4.555 6.485 -7.097 1.00 0.70 O ATOM 345 CG2 THR A 22 6.278 8.029 -6.331 1.00 0.75 C ATOM 0 H THR A 22 6.580 5.125 -6.747 1.00 0.63 H new ATOM 0 HA THR A 22 6.294 6.455 -4.255 1.00 0.58 H new ATOM 0 HB THR A 22 4.361 7.599 -5.410 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.454 7.170 -7.791 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.879 8.823 -6.962 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.709 8.465 -5.430 1.00 0.75 H new ATOM 0 HG23 THR A 22 7.049 7.485 -6.876 1.00 0.75 H new ATOM 353 N ILE A 23 3.731 5.877 -3.779 1.00 0.51 N ATOM 354 CA ILE A 23 2.541 5.321 -3.214 1.00 0.48 C ATOM 355 C ILE A 23 1.550 5.101 -4.305 1.00 0.48 C ATOM 356 O ILE A 23 0.831 4.102 -4.298 1.00 0.51 O ATOM 357 CB ILE A 23 2.013 6.231 -2.146 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.108 6.494 -1.099 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.736 5.612 -1.553 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.586 5.195 -0.453 1.00 0.73 C ATOM 0 H ILE A 23 3.818 6.879 -3.609 1.00 0.51 H new ATOM 0 HA ILE A 23 2.751 4.360 -2.744 1.00 0.48 H new ATOM 0 HB ILE A 23 1.742 7.203 -2.557 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.951 6.999 -1.571 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.725 7.165 -0.330 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.343 6.266 -0.774 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.010 5.494 -2.339 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.969 4.637 -1.125 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.360 5.417 0.282 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.747 4.704 0.040 1.00 0.73 H new ATOM 0 HD13 ILE A 23 3.993 4.536 -1.220 1.00 0.73 H new ATOM 372 N GLU A 24 1.596 5.974 -5.326 1.00 0.50 N ATOM 373 CA GLU A 24 0.906 5.900 -6.577 1.00 0.53 C ATOM 374 C GLU A 24 1.126 4.613 -7.295 1.00 0.50 C ATOM 375 O GLU A 24 0.216 3.852 -7.619 1.00 0.55 O ATOM 376 CB GLU A 24 1.229 7.111 -7.467 1.00 0.64 C ATOM 377 CG GLU A 24 0.243 7.227 -8.631 1.00 0.95 C ATOM 378 CD GLU A 24 0.516 8.442 -9.507 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.614 8.475 -10.125 1.00 1.62 O ATOM 380 OE2 GLU A 24 -0.274 9.420 -9.436 1.00 1.56 O ATOM 0 H GLU A 24 2.173 6.813 -5.268 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.158 5.931 -6.341 1.00 0.53 H new ATOM 0 HB2 GLU A 24 1.198 8.022 -6.870 1.00 0.64 H new ATOM 0 HB3 GLU A 24 2.243 7.019 -7.855 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.297 6.325 -9.240 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.772 7.287 -8.239 1.00 0.95 H new ATOM 387 N ASN A 25 2.403 4.236 -7.489 1.00 0.51 N ATOM 388 CA ASN A 25 2.779 2.961 -8.018 1.00 0.52 C ATOM 389 C ASN A 25 2.394 1.772 -7.207 1.00 0.47 C ATOM 390 O ASN A 25 2.155 0.758 -7.860 1.00 0.53 O ATOM 391 CB ASN A 25 4.297 3.050 -8.242 1.00 0.64 C ATOM 392 CG ASN A 25 4.796 1.944 -9.159 1.00 1.23 C ATOM 393 OD1 ASN A 25 4.922 0.792 -8.747 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.189 2.371 -10.389 1.00 1.57 N ATOM 0 H ASN A 25 3.198 4.837 -7.271 1.00 0.51 H new ATOM 0 HA ASN A 25 2.221 2.780 -8.937 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.545 4.020 -8.673 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.811 2.987 -7.283 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.622 1.717 -11.041 1.00 1.57 H new ATOM 0 HD22 ASN A 25 5.051 3.345 -10.659 1.00 1.57 H new ATOM 401 N VAL A 26 2.444 1.748 -5.863 1.00 0.45 N ATOM 402 CA VAL A 26 1.923 0.692 -5.052 1.00 0.44 C ATOM 403 C VAL A 26 0.463 0.494 -5.276 1.00 0.40 C ATOM 404 O VAL A 26 0.011 -0.603 -5.602 1.00 0.44 O ATOM 405 CB VAL A 26 2.346 0.869 -3.623 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.775 -0.284 -2.780 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.877 0.784 -3.509 1.00 0.62 C ATOM 0 H VAL A 26 2.867 2.499 -5.317 1.00 0.45 H new ATOM 0 HA VAL A 26 2.361 -0.258 -5.360 1.00 0.44 H new ATOM 0 HB VAL A 26 1.986 1.838 -3.277 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.079 -0.160 -1.741 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.687 -0.276 -2.843 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.154 -1.234 -3.158 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.172 0.914 -2.468 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.215 -0.190 -3.863 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.331 1.568 -4.115 1.00 0.62 H new ATOM 417 N LYS A 27 -0.361 1.554 -5.337 1.00 0.40 N ATOM 418 CA LYS A 27 -1.759 1.509 -5.636 1.00 0.41 C ATOM 419 C LYS A 27 -2.028 0.927 -6.980 1.00 0.38 C ATOM 420 O LYS A 27 -2.925 0.120 -7.223 1.00 0.42 O ATOM 421 CB LYS A 27 -2.364 2.923 -5.636 1.00 0.51 C ATOM 422 CG LYS A 27 -2.506 3.388 -4.185 1.00 0.76 C ATOM 423 CD LYS A 27 -3.039 4.822 -4.190 1.00 0.82 C ATOM 424 CE LYS A 27 -3.104 5.533 -2.837 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.521 6.927 -3.109 1.00 1.11 N ATOM 0 H LYS A 27 -0.030 2.503 -5.167 1.00 0.40 H new ATOM 0 HA LYS A 27 -2.208 0.885 -4.863 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.726 3.609 -6.193 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.336 2.920 -6.130 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -3.186 2.732 -3.641 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.543 3.343 -3.676 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.414 5.416 -4.857 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.041 4.811 -4.618 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.814 5.039 -2.174 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.134 5.509 -2.340 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.101 7.560 -2.399 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.198 7.207 -4.057 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.558 6.994 -3.063 1.00 1.11 H new ATOM 439 N ALA A 28 -1.139 1.128 -7.970 1.00 0.39 N ATOM 440 CA ALA A 28 -1.193 0.500 -9.253 1.00 0.39 C ATOM 441 C ALA A 28 -0.981 -0.974 -9.313 1.00 0.36 C ATOM 442 O ALA A 28 -1.551 -1.735 -10.093 1.00 0.42 O ATOM 443 CB ALA A 28 -0.325 1.208 -10.306 1.00 0.51 C ATOM 0 H ALA A 28 -0.344 1.759 -7.870 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.248 0.626 -9.497 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.408 0.684 -11.258 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.666 2.236 -10.427 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.715 1.206 -9.981 1.00 0.51 H new ATOM 449 N LYS A 29 -0.098 -1.491 -8.439 1.00 0.39 N ATOM 450 CA LYS A 29 0.106 -2.905 -8.368 1.00 0.43 C ATOM 451 C LYS A 29 -1.028 -3.658 -7.762 1.00 0.44 C ATOM 452 O LYS A 29 -1.320 -4.827 -8.013 1.00 0.54 O ATOM 453 CB LYS A 29 1.390 -3.152 -7.557 1.00 0.54 C ATOM 454 CG LYS A 29 2.627 -2.727 -8.352 1.00 0.65 C ATOM 455 CD LYS A 29 3.957 -3.289 -7.849 1.00 1.08 C ATOM 456 CE LYS A 29 5.224 -2.756 -8.524 1.00 1.24 C ATOM 457 NZ LYS A 29 4.963 -2.824 -9.979 1.00 1.44 N ATOM 0 H LYS A 29 0.466 -0.941 -7.791 1.00 0.39 H new ATOM 0 HA LYS A 29 0.186 -3.278 -9.389 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.346 -2.596 -6.620 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.464 -4.208 -7.298 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.493 -3.032 -9.390 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.686 -1.639 -8.344 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.030 -3.088 -6.780 1.00 1.08 H new ATOM 0 HD3 LYS A 29 3.937 -4.372 -7.969 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.433 -1.733 -8.211 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.093 -3.356 -8.254 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 5.859 -2.720 -10.498 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 4.532 -3.742 -10.212 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 4.314 -2.058 -10.252 1.00 1.44 H new ATOM 471 N ILE A 30 -1.805 -3.002 -6.883 1.00 0.41 N ATOM 472 CA ILE A 30 -3.008 -3.502 -6.293 1.00 0.44 C ATOM 473 C ILE A 30 -4.104 -3.451 -7.302 1.00 0.45 C ATOM 474 O ILE A 30 -4.938 -4.351 -7.382 1.00 0.56 O ATOM 475 CB ILE A 30 -3.334 -2.731 -5.050 1.00 0.45 C ATOM 476 CG1 ILE A 30 -2.208 -2.867 -4.012 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.703 -3.157 -4.492 1.00 0.56 C ATOM 478 CD1 ILE A 30 -2.192 -1.831 -2.888 1.00 1.32 C ATOM 0 H ILE A 30 -1.578 -2.060 -6.564 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.879 -4.542 -5.992 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.406 -1.673 -5.301 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -2.275 -3.858 -3.563 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -1.253 -2.818 -4.535 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.922 -2.586 -3.590 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.475 -2.967 -5.238 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.684 -4.220 -4.253 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.354 -2.031 -2.221 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.087 -0.833 -3.314 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -3.124 -1.889 -2.327 1.00 1.32 H new ATOM 490 N GLN A 31 -4.143 -2.414 -8.158 1.00 0.41 N ATOM 491 CA GLN A 31 -5.113 -2.287 -9.200 1.00 0.48 C ATOM 492 C GLN A 31 -4.964 -3.406 -10.173 1.00 0.52 C ATOM 493 O GLN A 31 -5.930 -4.112 -10.455 1.00 0.66 O ATOM 494 CB GLN A 31 -4.992 -0.914 -9.883 1.00 0.52 C ATOM 495 CG GLN A 31 -6.124 -0.587 -10.858 1.00 0.70 C ATOM 496 CD GLN A 31 -5.907 0.674 -11.683 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.762 1.096 -11.831 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.982 1.280 -12.254 1.00 1.43 N ATOM 0 H GLN A 31 -3.479 -1.640 -8.124 1.00 0.41 H new ATOM 0 HA GLN A 31 -6.113 -2.349 -8.771 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.958 -0.142 -9.114 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.044 -0.872 -10.420 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.257 -1.430 -11.536 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -7.051 -0.482 -10.295 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.918 0.901 -12.109 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.853 2.114 -12.827 1.00 1.43 H new ATOM 507 N ASP A 32 -3.733 -3.586 -10.684 1.00 0.50 N ATOM 508 CA ASP A 32 -3.320 -4.749 -11.405 1.00 0.60 C ATOM 509 C ASP A 32 -3.755 -6.087 -10.914 1.00 0.65 C ATOM 510 O ASP A 32 -4.403 -6.854 -11.626 1.00 0.81 O ATOM 511 CB ASP A 32 -1.803 -4.675 -11.649 1.00 0.67 C ATOM 512 CG ASP A 32 -1.433 -5.470 -12.893 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.672 -4.919 -14.002 1.00 1.51 O ATOM 514 OD2 ASP A 32 -0.895 -6.610 -12.884 1.00 1.55 O ATOM 0 H ASP A 32 -2.993 -2.890 -10.590 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.880 -4.699 -12.339 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.496 -3.636 -11.768 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -1.268 -5.068 -10.784 1.00 0.67 H new ATOM 519 N LYS A 33 -3.262 -6.372 -9.696 1.00 0.62 N ATOM 520 CA LYS A 33 -3.302 -7.696 -9.157 1.00 0.73 C ATOM 521 C LYS A 33 -4.578 -8.132 -8.523 1.00 0.69 C ATOM 522 O LYS A 33 -4.999 -9.286 -8.583 1.00 0.83 O ATOM 523 CB LYS A 33 -2.117 -7.921 -8.203 1.00 0.85 C ATOM 524 CG LYS A 33 -0.767 -8.114 -8.898 1.00 1.31 C ATOM 525 CD LYS A 33 0.184 -8.701 -7.854 1.00 1.71 C ATOM 526 CE LYS A 33 1.604 -8.689 -8.421 1.00 2.26 C ATOM 527 NZ LYS A 33 1.683 -9.600 -9.585 1.00 2.62 N ATOM 0 H LYS A 33 -2.833 -5.681 -9.081 1.00 0.62 H new ATOM 0 HA LYS A 33 -3.226 -8.336 -10.036 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.044 -7.069 -7.528 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.323 -8.798 -7.589 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.864 -8.783 -9.753 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.388 -7.165 -9.277 1.00 1.31 H new ATOM 0 HD2 LYS A 33 0.140 -8.119 -6.933 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.113 -9.719 -7.602 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.878 -7.677 -8.719 1.00 2.26 H new ATOM 0 HE3 LYS A 33 2.315 -8.999 -7.655 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.680 -9.749 -9.842 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.248 -10.513 -9.341 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.177 -9.179 -10.390 1.00 2.62 H new ATOM 541 N GLU A 34 -5.265 -7.204 -7.834 1.00 0.63 N ATOM 542 CA GLU A 34 -6.450 -7.518 -7.097 1.00 0.67 C ATOM 543 C GLU A 34 -7.673 -7.078 -7.825 1.00 0.69 C ATOM 544 O GLU A 34 -8.607 -7.856 -8.016 1.00 0.95 O ATOM 545 CB GLU A 34 -6.450 -6.835 -5.719 1.00 0.73 C ATOM 546 CG GLU A 34 -5.415 -7.434 -4.763 1.00 0.83 C ATOM 547 CD GLU A 34 -5.717 -8.892 -4.447 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.733 -9.298 -3.822 1.00 1.37 O ATOM 549 OE2 GLU A 34 -4.876 -9.691 -4.938 1.00 1.48 O ATOM 0 H GLU A 34 -4.995 -6.222 -7.787 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.458 -8.601 -6.975 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.249 -5.771 -5.845 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.442 -6.922 -5.275 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.422 -7.356 -5.206 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.397 -6.857 -3.838 1.00 0.83 H new ATOM 556 N GLY A 35 -7.661 -5.831 -8.330 1.00 0.63 N ATOM 557 CA GLY A 35 -8.664 -5.317 -9.211 1.00 0.68 C ATOM 558 C GLY A 35 -9.374 -4.108 -8.707 1.00 0.76 C ATOM 559 O GLY A 35 -10.531 -3.876 -9.051 1.00 1.12 O ATOM 0 H GLY A 35 -6.926 -5.156 -8.117 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -8.200 -5.077 -10.168 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.398 -6.100 -9.401 1.00 0.68 H new ATOM 563 N ILE A 36 -8.788 -3.282 -7.820 1.00 0.70 N ATOM 564 CA ILE A 36 -9.434 -2.212 -7.127 1.00 0.76 C ATOM 565 C ILE A 36 -8.980 -0.909 -7.692 1.00 0.71 C ATOM 566 O ILE A 36 -7.779 -0.659 -7.610 1.00 0.73 O ATOM 567 CB ILE A 36 -9.112 -2.270 -5.662 1.00 0.88 C ATOM 568 CG1 ILE A 36 -9.476 -3.632 -5.046 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.772 -1.086 -4.938 1.00 1.55 C ATOM 570 CD1 ILE A 36 -9.021 -3.774 -3.594 1.00 1.16 C ATOM 0 H ILE A 36 -7.802 -3.368 -7.573 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.513 -2.308 -7.252 1.00 0.76 H new ATOM 0 HB ILE A 36 -8.034 -2.177 -5.534 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -10.556 -3.770 -5.097 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -9.024 -4.426 -5.641 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.536 -1.132 -3.875 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.396 -0.151 -5.353 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.853 -1.134 -5.072 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -9.307 -4.756 -3.217 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.938 -3.666 -3.540 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -9.493 -3.001 -2.988 1.00 1.16 H new ATOM 582 N PRO A 37 -9.785 0.021 -8.109 1.00 0.75 N ATOM 583 CA PRO A 37 -9.332 1.276 -8.638 1.00 0.79 C ATOM 584 C PRO A 37 -8.671 2.190 -7.664 1.00 0.75 C ATOM 585 O PRO A 37 -9.068 2.209 -6.500 1.00 0.75 O ATOM 586 CB PRO A 37 -10.596 2.047 -9.012 1.00 0.95 C ATOM 587 CG PRO A 37 -11.606 0.944 -9.362 1.00 1.02 C ATOM 588 CD PRO A 37 -11.170 -0.235 -8.478 1.00 0.85 C ATOM 0 HA PRO A 37 -8.622 1.029 -9.427 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.948 2.664 -8.185 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.423 2.714 -9.857 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.629 1.252 -9.144 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.569 0.687 -10.421 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.801 -0.311 -7.592 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.261 -1.179 -9.016 1.00 0.85 H new ATOM 596 N PRO A 38 -7.607 2.863 -7.984 1.00 0.81 N ATOM 597 CA PRO A 38 -6.782 3.417 -6.949 1.00 0.85 C ATOM 598 C PRO A 38 -7.375 4.572 -6.218 1.00 0.89 C ATOM 599 O PRO A 38 -6.912 4.900 -5.127 1.00 0.99 O ATOM 600 CB PRO A 38 -5.584 3.929 -7.745 1.00 1.01 C ATOM 601 CG PRO A 38 -6.144 4.270 -9.135 1.00 1.25 C ATOM 602 CD PRO A 38 -7.120 3.100 -9.335 1.00 0.98 C ATOM 0 HA PRO A 38 -6.589 2.673 -6.176 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.142 4.806 -7.272 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.801 3.173 -7.810 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.646 5.237 -9.154 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -5.368 4.298 -9.900 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.929 3.358 -10.019 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.622 2.222 -9.747 1.00 0.98 H new ATOM 610 N ASP A 39 -8.460 5.207 -6.695 1.00 0.96 N ATOM 611 CA ASP A 39 -9.304 6.171 -6.058 1.00 1.11 C ATOM 612 C ASP A 39 -9.888 5.699 -4.771 1.00 1.00 C ATOM 613 O ASP A 39 -10.132 6.400 -3.791 1.00 1.14 O ATOM 614 CB ASP A 39 -10.503 6.604 -6.917 1.00 1.39 C ATOM 615 CG ASP A 39 -10.010 7.106 -8.267 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.566 6.298 -9.126 1.00 2.23 O ATOM 617 OD2 ASP A 39 -10.095 8.343 -8.490 1.00 2.25 O ATOM 0 H ASP A 39 -8.782 5.019 -7.644 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.620 7.004 -5.893 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -11.185 5.765 -7.057 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -11.063 7.389 -6.408 1.00 1.39 H new ATOM 622 N GLN A 40 -10.043 4.365 -4.694 1.00 0.87 N ATOM 623 CA GLN A 40 -10.710 3.749 -3.589 1.00 0.84 C ATOM 624 C GLN A 40 -9.732 3.241 -2.586 1.00 0.67 C ATOM 625 O GLN A 40 -10.106 2.616 -1.596 1.00 0.80 O ATOM 626 CB GLN A 40 -11.516 2.554 -4.125 1.00 0.95 C ATOM 627 CG GLN A 40 -12.649 3.100 -4.996 1.00 1.32 C ATOM 628 CD GLN A 40 -13.262 2.057 -5.919 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.465 2.287 -7.110 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.640 0.890 -5.329 1.00 2.02 N ATOM 0 H GLN A 40 -9.705 3.711 -5.400 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.352 4.487 -3.108 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.874 1.891 -4.706 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.919 1.966 -3.301 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.429 3.506 -4.351 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.269 3.927 -5.596 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.454 0.736 -4.338 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.109 0.170 -5.878 1.00 2.02 H new ATOM 639 N GLN A 41 -8.421 3.414 -2.835 1.00 0.56 N ATOM 640 CA GLN A 41 -7.458 2.847 -1.943 1.00 0.51 C ATOM 641 C GLN A 41 -6.944 3.834 -0.950 1.00 0.49 C ATOM 642 O GLN A 41 -6.485 4.943 -1.216 1.00 0.65 O ATOM 643 CB GLN A 41 -6.273 2.157 -2.638 1.00 0.67 C ATOM 644 CG GLN A 41 -6.575 1.088 -3.690 1.00 0.69 C ATOM 645 CD GLN A 41 -5.295 0.444 -4.203 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.238 0.535 -3.580 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.332 0.071 -5.510 1.00 0.61 N ATOM 0 H GLN A 41 -8.037 3.929 -3.627 1.00 0.56 H new ATOM 0 HA GLN A 41 -8.020 2.072 -1.422 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.669 2.930 -3.113 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.655 1.699 -1.866 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -7.223 0.324 -3.260 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.119 1.536 -4.522 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.226 0.006 -5.997 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.466 -0.143 -6.004 1.00 0.61 H new ATOM 656 N ARG A 42 -6.865 3.363 0.307 1.00 0.47 N ATOM 657 CA ARG A 42 -6.206 4.026 1.390 1.00 0.55 C ATOM 658 C ARG A 42 -5.215 3.069 1.956 1.00 0.46 C ATOM 659 O ARG A 42 -5.571 2.054 2.554 1.00 0.52 O ATOM 660 CB ARG A 42 -7.282 4.386 2.429 1.00 0.73 C ATOM 661 CG ARG A 42 -6.897 5.352 3.552 1.00 1.04 C ATOM 662 CD ARG A 42 -7.970 5.518 4.630 1.00 1.28 C ATOM 663 NE ARG A 42 -9.029 6.415 4.088 1.00 1.69 N ATOM 664 CZ ARG A 42 -10.359 6.207 4.317 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.793 5.236 5.174 1.00 2.34 N ATOM 666 NH2 ARG A 42 -11.228 7.023 3.654 1.00 2.78 N ATOM 0 H ARG A 42 -7.282 2.474 0.582 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.691 4.935 1.079 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -8.132 4.814 1.896 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -7.627 3.460 2.888 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -5.978 4.999 4.021 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -6.679 6.328 3.118 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.392 4.550 4.901 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.538 5.942 5.536 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.749 7.217 3.523 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -10.118 4.646 5.660 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -11.792 5.101 5.328 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -10.873 7.743 3.025 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -12.233 6.913 3.787 1.00 2.78 H new ATOM 680 N LEU A 43 -3.903 3.354 1.877 1.00 0.46 N ATOM 681 CA LEU A 43 -2.810 2.590 2.393 1.00 0.42 C ATOM 682 C LEU A 43 -2.360 3.022 3.746 1.00 0.43 C ATOM 683 O LEU A 43 -2.060 4.195 3.959 1.00 0.55 O ATOM 684 CB LEU A 43 -1.646 2.643 1.388 1.00 0.55 C ATOM 685 CG LEU A 43 -1.749 1.502 0.361 1.00 0.65 C ATOM 686 CD1 LEU A 43 -1.102 1.817 -0.998 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.501 0.075 0.877 1.00 1.12 C ATOM 0 H LEU A 43 -3.579 4.200 1.407 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.161 1.566 2.519 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.651 3.603 0.872 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.698 2.572 1.921 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.821 1.472 0.164 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -1.219 0.962 -1.663 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -1.587 2.688 -1.439 1.00 1.17 H new ATOM 0 HD13 LEU A 43 -0.041 2.025 -0.857 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.604 -0.632 0.054 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.495 0.007 1.290 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.229 -0.163 1.653 1.00 1.12 H new ATOM 699 N ILE A 44 -2.306 2.075 4.698 1.00 0.42 N ATOM 700 CA ILE A 44 -1.976 2.351 6.061 1.00 0.46 C ATOM 701 C ILE A 44 -0.644 1.755 6.361 1.00 0.42 C ATOM 702 O ILE A 44 -0.323 0.645 5.941 1.00 0.53 O ATOM 703 CB ILE A 44 -3.002 1.792 7.002 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.426 2.284 6.693 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.515 2.007 8.445 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.493 3.789 6.436 1.00 1.27 C ATOM 0 H ILE A 44 -2.497 1.090 4.515 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.953 3.432 6.201 1.00 0.46 H new ATOM 0 HB ILE A 44 -3.099 0.716 6.860 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.806 1.754 5.820 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -5.081 2.034 7.528 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.251 1.605 9.141 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.563 1.495 8.588 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.385 3.073 8.630 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.523 4.076 6.224 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.141 4.325 7.318 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.863 4.041 5.583 1.00 1.27 H new ATOM 718 N PHE A 45 0.254 2.541 6.982 1.00 0.42 N ATOM 719 CA PHE A 45 1.497 2.138 7.566 1.00 0.46 C ATOM 720 C PHE A 45 1.466 2.573 8.991 1.00 0.68 C ATOM 721 O PHE A 45 1.928 3.660 9.336 1.00 1.50 O ATOM 722 CB PHE A 45 2.725 2.687 6.821 1.00 0.56 C ATOM 723 CG PHE A 45 4.086 2.176 7.150 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.424 0.865 7.388 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.085 3.121 7.178 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.715 0.458 7.632 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.381 2.757 7.455 1.00 1.33 C ATOM 728 CZ PHE A 45 6.683 1.434 7.679 1.00 1.02 C ATOM 0 H PHE A 45 0.096 3.544 7.083 1.00 0.42 H new ATOM 0 HA PHE A 45 1.602 1.056 7.492 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.562 2.515 5.757 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.739 3.767 6.971 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.641 0.121 7.383 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.849 4.156 6.981 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.958 -0.584 7.780 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.158 3.506 7.497 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.703 1.155 7.897 1.00 1.02 H new ATOM 738 N ALA A 46 0.930 1.760 9.918 1.00 0.81 N ATOM 739 CA ALA A 46 0.837 2.125 11.297 1.00 0.96 C ATOM 740 C ALA A 46 -0.149 3.219 11.524 1.00 0.97 C ATOM 741 O ALA A 46 -1.357 3.025 11.650 1.00 1.21 O ATOM 742 CB ALA A 46 2.191 2.348 11.992 1.00 1.20 C ATOM 0 H ALA A 46 0.555 0.835 9.707 1.00 0.81 H new ATOM 0 HA ALA A 46 0.438 1.247 11.804 1.00 0.96 H new ATOM 0 HB1 ALA A 46 2.025 2.621 13.034 1.00 1.20 H new ATOM 0 HB2 ALA A 46 2.779 1.431 11.947 1.00 1.20 H new ATOM 0 HB3 ALA A 46 2.731 3.150 11.488 1.00 1.20 H new ATOM 748 N GLY A 47 0.311 4.477 11.639 1.00 0.99 N ATOM 749 CA GLY A 47 -0.597 5.570 11.810 1.00 1.10 C ATOM 750 C GLY A 47 -0.491 6.550 10.693 1.00 1.03 C ATOM 751 O GLY A 47 -0.991 7.669 10.798 1.00 1.30 O ATOM 0 H GLY A 47 1.297 4.737 11.614 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.617 5.191 11.867 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.390 6.071 12.756 1.00 1.10 H new ATOM 755 N LYS A 48 0.307 6.187 9.674 1.00 0.98 N ATOM 756 CA LYS A 48 0.513 6.983 8.504 1.00 1.05 C ATOM 757 C LYS A 48 -0.377 6.408 7.457 1.00 0.84 C ATOM 758 O LYS A 48 -0.473 5.204 7.224 1.00 0.81 O ATOM 759 CB LYS A 48 1.977 7.201 8.087 1.00 1.42 C ATOM 760 CG LYS A 48 2.687 8.160 9.045 1.00 1.61 C ATOM 761 CD LYS A 48 4.085 8.491 8.520 1.00 1.87 C ATOM 762 CE LYS A 48 4.852 9.141 9.675 1.00 2.22 C ATOM 763 NZ LYS A 48 6.252 9.447 9.305 1.00 2.55 N ATOM 0 H LYS A 48 0.827 5.309 9.664 1.00 0.98 H new ATOM 0 HA LYS A 48 0.241 8.019 8.706 1.00 1.05 H new ATOM 0 HB2 LYS A 48 2.500 6.245 8.071 1.00 1.42 H new ATOM 0 HB3 LYS A 48 2.014 7.601 7.074 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.105 9.075 9.153 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.759 7.710 10.035 1.00 1.61 H new ATOM 0 HD2 LYS A 48 4.593 7.589 8.179 1.00 1.87 H new ATOM 0 HD3 LYS A 48 4.027 9.166 7.667 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.347 10.059 9.975 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.842 8.475 10.538 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 6.737 9.886 10.114 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 6.742 8.568 9.043 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 6.262 10.103 8.498 1.00 2.55 H new ATOM 777 N GLN A 49 -1.112 7.367 6.864 1.00 0.84 N ATOM 778 CA GLN A 49 -1.931 7.247 5.698 1.00 0.80 C ATOM 779 C GLN A 49 -1.230 7.853 4.530 1.00 0.72 C ATOM 780 O GLN A 49 -1.070 9.069 4.444 1.00 0.83 O ATOM 781 CB GLN A 49 -3.253 7.981 5.970 1.00 1.03 C ATOM 782 CG GLN A 49 -4.343 7.594 4.970 1.00 1.67 C ATOM 783 CD GLN A 49 -5.607 8.427 5.121 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.051 9.219 4.291 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.211 8.318 6.335 1.00 2.48 N ATOM 0 H GLN A 49 -1.133 8.315 7.239 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.128 6.199 5.472 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.592 7.754 6.981 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.086 9.057 5.924 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.957 7.709 3.957 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.590 6.540 5.099 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.848 7.663 7.028 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -7.027 8.891 6.552 1.00 2.48 H new ATOM 794 N LEU A 50 -0.721 7.043 3.585 1.00 0.69 N ATOM 795 CA LEU A 50 0.207 7.455 2.577 1.00 0.66 C ATOM 796 C LEU A 50 -0.240 8.246 1.396 1.00 0.72 C ATOM 797 O LEU A 50 -1.132 7.881 0.630 1.00 0.90 O ATOM 798 CB LEU A 50 0.882 6.163 2.087 1.00 0.65 C ATOM 799 CG LEU A 50 1.473 5.269 3.189 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.076 4.014 2.537 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.470 6.010 4.096 1.00 0.74 C ATOM 0 H LEU A 50 -0.968 6.055 3.520 1.00 0.69 H new ATOM 0 HA LEU A 50 0.835 8.191 3.078 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.151 5.582 1.525 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.679 6.430 1.393 1.00 0.65 H new ATOM 0 HG LEU A 50 0.671 4.967 3.863 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.499 3.371 3.309 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.297 3.473 2.000 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.860 4.308 1.839 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.852 5.325 4.853 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.299 6.385 3.496 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.967 6.846 4.583 1.00 0.74 H new ATOM 813 N GLU A 51 0.525 9.325 1.151 1.00 0.70 N ATOM 814 CA GLU A 51 0.202 10.090 -0.013 1.00 0.76 C ATOM 815 C GLU A 51 0.849 9.761 -1.314 1.00 0.77 C ATOM 816 O GLU A 51 2.026 9.442 -1.478 1.00 1.23 O ATOM 817 CB GLU A 51 0.399 11.574 0.342 1.00 0.88 C ATOM 818 CG GLU A 51 -0.628 12.001 1.394 1.00 1.35 C ATOM 819 CD GLU A 51 -0.529 13.480 1.740 1.00 1.46 C ATOM 820 OE1 GLU A 51 0.211 14.269 1.095 1.00 1.94 O ATOM 821 OE2 GLU A 51 -1.249 13.817 2.717 1.00 1.89 O ATOM 0 H GLU A 51 1.312 9.652 1.712 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.829 9.817 -0.237 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.408 11.735 0.721 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.292 12.188 -0.552 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.631 11.784 1.027 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.484 11.409 2.298 1.00 1.35 H new ATOM 828 N ASP A 52 0.050 9.858 -2.391 1.00 0.66 N ATOM 829 CA ASP A 52 0.350 9.450 -3.729 1.00 0.65 C ATOM 830 C ASP A 52 1.668 9.719 -4.367 1.00 0.60 C ATOM 831 O ASP A 52 2.404 8.791 -4.695 1.00 0.62 O ATOM 832 CB ASP A 52 -0.720 10.013 -4.680 1.00 0.81 C ATOM 833 CG ASP A 52 -2.037 9.306 -4.395 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.260 8.220 -4.991 1.00 1.56 O ATOM 835 OD2 ASP A 52 -2.825 9.823 -3.559 1.00 1.44 O ATOM 0 H ASP A 52 -0.886 10.256 -2.318 1.00 0.66 H new ATOM 0 HA ASP A 52 0.376 8.370 -3.584 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -0.828 11.088 -4.535 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.424 9.859 -5.718 1.00 0.81 H new ATOM 840 N GLY A 53 2.029 10.978 -4.678 1.00 0.68 N ATOM 841 CA GLY A 53 3.293 11.470 -5.129 1.00 0.73 C ATOM 842 C GLY A 53 4.417 11.596 -4.160 1.00 0.72 C ATOM 843 O GLY A 53 5.372 12.341 -4.376 1.00 0.97 O ATOM 0 H GLY A 53 1.351 11.737 -4.603 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.628 10.819 -5.936 1.00 0.73 H new ATOM 0 HA3 GLY A 53 3.124 12.455 -5.564 1.00 0.73 H new ATOM 847 N ARG A 54 4.469 10.836 -3.051 1.00 0.64 N ATOM 848 CA ARG A 54 5.626 10.629 -2.237 1.00 0.63 C ATOM 849 C ARG A 54 6.203 9.268 -2.429 1.00 0.59 C ATOM 850 O ARG A 54 5.533 8.338 -2.873 1.00 0.62 O ATOM 851 CB ARG A 54 5.271 10.894 -0.765 1.00 0.69 C ATOM 852 CG ARG A 54 4.695 12.294 -0.543 1.00 0.82 C ATOM 853 CD ARG A 54 4.298 12.603 0.902 1.00 1.18 C ATOM 854 NE ARG A 54 5.607 12.947 1.525 1.00 1.50 N ATOM 855 CZ ARG A 54 5.956 14.118 2.135 1.00 2.00 C ATOM 856 NH1 ARG A 54 4.992 15.051 2.387 1.00 2.48 N ATOM 857 NH2 ARG A 54 7.224 14.414 2.543 1.00 2.49 N ATOM 0 H ARG A 54 3.652 10.335 -2.702 1.00 0.64 H new ATOM 0 HA ARG A 54 6.399 11.334 -2.544 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.548 10.150 -0.430 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.164 10.771 -0.152 1.00 0.69 H new ATOM 0 HG2 ARG A 54 5.430 13.030 -0.868 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.819 12.416 -1.180 1.00 0.82 H new ATOM 0 HD2 ARG A 54 3.590 13.430 0.961 1.00 1.18 H new ATOM 0 HD3 ARG A 54 3.830 11.747 1.387 1.00 1.18 H new ATOM 0 HE ARG A 54 6.326 12.224 1.492 1.00 1.50 H new ATOM 0 HH11 ARG A 54 4.024 14.869 2.120 1.00 2.48 H new ATOM 0 HH12 ARG A 54 5.239 15.930 2.842 1.00 2.48 H new ATOM 0 HH21 ARG A 54 7.977 13.741 2.398 1.00 2.49 H new ATOM 0 HH22 ARG A 54 7.419 15.308 2.993 1.00 2.49 H new ATOM 871 N THR A 55 7.527 9.177 -2.208 1.00 0.63 N ATOM 872 CA THR A 55 8.206 7.919 -2.201 1.00 0.61 C ATOM 873 C THR A 55 8.023 7.074 -0.988 1.00 0.59 C ATOM 874 O THR A 55 7.415 7.421 0.024 1.00 0.64 O ATOM 875 CB THR A 55 9.659 8.125 -2.513 1.00 0.68 C ATOM 876 OG1 THR A 55 10.295 8.947 -1.546 1.00 0.75 O ATOM 877 CG2 THR A 55 9.850 8.758 -3.902 1.00 0.76 C ATOM 0 H THR A 55 8.130 9.981 -2.033 1.00 0.63 H new ATOM 0 HA THR A 55 7.724 7.333 -2.984 1.00 0.61 H new ATOM 0 HB THR A 55 10.118 7.137 -2.497 1.00 0.68 H new ATOM 0 HG1 THR A 55 11.155 8.550 -1.293 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.914 8.894 -4.097 1.00 0.76 H new ATOM 0 HG22 THR A 55 9.423 8.104 -4.662 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.349 9.726 -3.933 1.00 0.76 H new ATOM 885 N LEU A 56 8.514 5.824 -1.065 1.00 0.58 N ATOM 886 CA LEU A 56 8.642 4.991 0.090 1.00 0.59 C ATOM 887 C LEU A 56 9.753 5.402 0.993 1.00 0.64 C ATOM 888 O LEU A 56 9.748 5.119 2.190 1.00 0.70 O ATOM 889 CB LEU A 56 8.803 3.549 -0.423 1.00 0.60 C ATOM 890 CG LEU A 56 7.625 2.897 -1.165 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.085 1.659 -1.953 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.450 2.491 -0.261 1.00 1.03 C ATOM 0 H LEU A 56 8.824 5.388 -1.933 1.00 0.58 H new ATOM 0 HA LEU A 56 7.753 5.083 0.715 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.666 3.529 -1.089 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.046 2.918 0.432 1.00 0.60 H new ATOM 0 HG LEU A 56 7.262 3.674 -1.838 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.232 1.218 -2.468 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.838 1.952 -2.684 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.512 0.928 -1.266 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.664 2.040 -0.867 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.794 1.771 0.482 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.057 3.374 0.244 1.00 1.03 H new ATOM 904 N SER A 57 10.786 6.036 0.409 1.00 0.68 N ATOM 905 CA SER A 57 11.956 6.466 1.107 1.00 0.75 C ATOM 906 C SER A 57 11.674 7.726 1.851 1.00 0.76 C ATOM 907 O SER A 57 12.244 7.905 2.926 1.00 0.84 O ATOM 908 CB SER A 57 13.168 6.591 0.168 1.00 0.84 C ATOM 909 OG SER A 57 12.825 7.505 -0.863 1.00 1.19 O ATOM 0 H SER A 57 10.806 6.257 -0.587 1.00 0.68 H new ATOM 0 HA SER A 57 12.225 5.703 1.838 1.00 0.75 H new ATOM 0 HB2 SER A 57 14.041 6.944 0.716 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.427 5.620 -0.253 1.00 0.84 H new ATOM 0 HG SER A 57 13.582 7.605 -1.477 1.00 1.19 H new ATOM 915 N ASP A 58 10.732 8.559 1.375 1.00 0.75 N ATOM 916 CA ASP A 58 10.247 9.710 2.070 1.00 0.78 C ATOM 917 C ASP A 58 9.718 9.343 3.414 1.00 0.77 C ATOM 918 O ASP A 58 10.230 9.783 4.442 1.00 0.86 O ATOM 919 CB ASP A 58 9.297 10.418 1.090 1.00 0.83 C ATOM 920 CG ASP A 58 8.842 11.825 1.451 1.00 1.23 C ATOM 921 OD1 ASP A 58 8.980 12.308 2.606 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.251 12.510 0.573 1.00 1.86 O ATOM 0 H ASP A 58 10.289 8.424 0.466 1.00 0.75 H new ATOM 0 HA ASP A 58 11.019 10.430 2.340 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.787 10.461 0.117 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.409 9.796 0.972 1.00 0.83 H new ATOM 927 N TYR A 59 8.704 8.462 3.333 1.00 0.72 N ATOM 928 CA TYR A 59 8.036 7.990 4.506 1.00 0.73 C ATOM 929 C TYR A 59 8.903 7.224 5.445 1.00 0.76 C ATOM 930 O TYR A 59 8.599 7.286 6.635 1.00 0.89 O ATOM 931 CB TYR A 59 6.781 7.208 4.084 1.00 0.73 C ATOM 932 CG TYR A 59 5.615 8.101 3.836 1.00 0.67 C ATOM 933 CD1 TYR A 59 4.992 8.768 4.864 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.120 8.236 2.560 1.00 0.67 C ATOM 935 CE1 TYR A 59 3.884 9.538 4.598 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.022 9.021 2.299 1.00 0.70 C ATOM 937 CZ TYR A 59 3.342 9.612 3.338 1.00 0.74 C ATOM 938 OH TYR A 59 2.168 10.357 3.094 1.00 0.86 O ATOM 0 H TYR A 59 8.348 8.078 2.458 1.00 0.72 H new ATOM 0 HA TYR A 59 7.743 8.862 5.091 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.998 6.638 3.181 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.526 6.488 4.862 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.370 8.688 5.873 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.603 7.715 1.747 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.428 10.099 5.400 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.694 9.173 1.281 1.00 0.70 H new ATOM 0 HH TYR A 59 2.393 11.308 3.020 1.00 0.86 H new ATOM 948 N ASN A 60 9.938 6.554 4.909 1.00 0.74 N ATOM 949 CA ASN A 60 10.946 5.707 5.469 1.00 0.79 C ATOM 950 C ASN A 60 10.465 4.308 5.648 1.00 0.75 C ATOM 951 O ASN A 60 10.486 3.803 6.770 1.00 0.86 O ATOM 952 CB ASN A 60 11.561 6.287 6.753 1.00 0.95 C ATOM 953 CG ASN A 60 12.977 5.772 6.974 1.00 1.25 C ATOM 954 OD1 ASN A 60 13.925 6.529 6.771 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.122 4.488 7.397 1.00 1.83 N ATOM 0 H ASN A 60 10.086 6.625 3.902 1.00 0.74 H new ATOM 0 HA ASN A 60 11.756 5.668 4.741 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.574 7.375 6.693 1.00 0.95 H new ATOM 0 HB3 ASN A 60 10.939 6.022 7.608 1.00 0.95 H new ATOM 0 HD21 ASN A 60 14.054 4.108 7.562 1.00 1.83 H new ATOM 0 HD22 ASN A 60 12.299 3.905 7.549 1.00 1.83 H new ATOM 962 N ILE A 61 9.909 3.715 4.576 1.00 0.67 N ATOM 963 CA ILE A 61 9.384 2.386 4.636 1.00 0.65 C ATOM 964 C ILE A 61 10.506 1.428 4.428 1.00 0.66 C ATOM 965 O ILE A 61 11.143 1.394 3.376 1.00 0.75 O ATOM 966 CB ILE A 61 8.300 2.152 3.626 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.172 3.162 3.897 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.819 0.691 3.635 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.982 3.096 2.941 1.00 0.82 C ATOM 0 H ILE A 61 9.823 4.160 3.662 1.00 0.67 H new ATOM 0 HA ILE A 61 8.929 2.237 5.615 1.00 0.65 H new ATOM 0 HB ILE A 61 8.681 2.314 2.618 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.808 3.009 4.913 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.592 4.167 3.857 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.034 0.562 2.890 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.654 0.031 3.400 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.427 0.443 4.622 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.247 3.850 3.223 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.322 3.284 1.923 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.527 2.107 2.995 1.00 0.82 H new ATOM 981 N GLN A 62 10.816 0.636 5.469 1.00 0.67 N ATOM 982 CA GLN A 62 11.959 -0.219 5.571 1.00 0.70 C ATOM 983 C GLN A 62 11.701 -1.631 5.170 1.00 0.62 C ATOM 984 O GLN A 62 10.545 -2.039 5.264 1.00 0.64 O ATOM 985 CB GLN A 62 12.443 -0.266 7.030 1.00 0.85 C ATOM 986 CG GLN A 62 12.937 1.111 7.476 1.00 1.27 C ATOM 987 CD GLN A 62 13.536 0.962 8.867 1.00 1.57 C ATOM 988 OE1 GLN A 62 14.623 0.386 8.891 1.00 2.08 O ATOM 989 NE2 GLN A 62 12.933 1.535 9.943 1.00 2.16 N ATOM 0 H GLN A 62 10.225 0.590 6.299 1.00 0.67 H new ATOM 0 HA GLN A 62 12.695 0.207 4.889 1.00 0.70 H new ATOM 0 HB2 GLN A 62 11.631 -0.595 7.678 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.246 -0.997 7.130 1.00 0.85 H new ATOM 0 HG2 GLN A 62 13.682 1.494 6.778 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.115 1.826 7.489 1.00 1.27 H new ATOM 0 HE21 GLN A 62 12.028 1.994 9.836 1.00 2.16 H new ATOM 0 HE22 GLN A 62 13.385 1.506 10.857 1.00 2.16 H new ATOM 998 N LYS A 63 12.787 -2.354 4.844 1.00 0.64 N ATOM 999 CA LYS A 63 12.846 -3.745 4.518 1.00 0.62 C ATOM 1000 C LYS A 63 11.632 -4.599 4.651 1.00 0.59 C ATOM 1001 O LYS A 63 10.835 -4.752 3.727 1.00 0.66 O ATOM 1002 CB LYS A 63 14.155 -4.362 5.037 1.00 0.74 C ATOM 1003 CG LYS A 63 14.591 -5.642 4.319 1.00 0.89 C ATOM 1004 CD LYS A 63 14.145 -6.874 5.108 1.00 1.11 C ATOM 1005 CE LYS A 63 14.811 -8.188 4.693 1.00 1.47 C ATOM 1006 NZ LYS A 63 14.160 -8.674 3.455 1.00 2.12 N ATOM 0 H LYS A 63 13.710 -1.922 4.806 1.00 0.64 H new ATOM 0 HA LYS A 63 12.853 -3.742 3.428 1.00 0.62 H new ATOM 0 HB2 LYS A 63 14.950 -3.622 4.945 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.042 -4.579 6.099 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.162 -5.669 3.317 1.00 0.89 H new ATOM 0 HG3 LYS A 63 15.675 -5.650 4.202 1.00 0.89 H new ATOM 0 HD2 LYS A 63 14.346 -6.701 6.165 1.00 1.11 H new ATOM 0 HD3 LYS A 63 13.066 -6.983 5.002 1.00 1.11 H new ATOM 0 HE2 LYS A 63 15.877 -8.036 4.526 1.00 1.47 H new ATOM 0 HE3 LYS A 63 14.715 -8.929 5.487 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 14.601 -9.568 3.159 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 13.147 -8.830 3.634 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 14.273 -7.966 2.702 1.00 2.12 H new ATOM 1020 N GLU A 64 11.342 -5.053 5.884 1.00 0.57 N ATOM 1021 CA GLU A 64 10.271 -5.962 6.151 1.00 0.58 C ATOM 1022 C GLU A 64 9.125 -5.261 6.795 1.00 0.56 C ATOM 1023 O GLU A 64 8.793 -5.388 7.973 1.00 0.70 O ATOM 1024 CB GLU A 64 10.679 -7.228 6.925 1.00 0.72 C ATOM 1025 CG GLU A 64 9.613 -8.324 6.975 1.00 0.96 C ATOM 1026 CD GLU A 64 10.115 -9.498 7.806 1.00 1.18 C ATOM 1027 OE1 GLU A 64 11.293 -9.570 8.245 1.00 1.69 O ATOM 1028 OE2 GLU A 64 9.206 -10.267 8.219 1.00 1.71 O ATOM 0 H GLU A 64 11.866 -4.781 6.716 1.00 0.57 H new ATOM 0 HA GLU A 64 9.952 -6.331 5.176 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.581 -7.639 6.471 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.937 -6.945 7.946 1.00 0.72 H new ATOM 0 HG2 GLU A 64 8.693 -7.929 7.406 1.00 0.96 H new ATOM 0 HG3 GLU A 64 9.374 -8.658 5.965 1.00 0.96 H new ATOM 1035 N SER A 65 8.455 -4.436 5.973 1.00 0.51 N ATOM 1036 CA SER A 65 7.365 -3.660 6.479 1.00 0.51 C ATOM 1037 C SER A 65 6.111 -4.255 5.937 1.00 0.43 C ATOM 1038 O SER A 65 5.949 -4.584 4.763 1.00 0.50 O ATOM 1039 CB SER A 65 7.252 -2.224 5.941 1.00 0.65 C ATOM 1040 OG SER A 65 8.237 -1.413 6.566 1.00 1.04 O ATOM 0 H SER A 65 8.659 -4.306 4.982 1.00 0.51 H new ATOM 0 HA SER A 65 7.520 -3.652 7.558 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.390 -2.216 4.860 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.257 -1.826 6.139 1.00 0.65 H new ATOM 0 HG SER A 65 9.109 -1.580 6.152 1.00 1.04 H new ATOM 1046 N THR A 66 5.070 -4.283 6.788 1.00 0.45 N ATOM 1047 CA THR A 66 3.756 -4.707 6.415 1.00 0.45 C ATOM 1048 C THR A 66 2.903 -3.490 6.303 1.00 0.43 C ATOM 1049 O THR A 66 2.800 -2.673 7.216 1.00 0.58 O ATOM 1050 CB THR A 66 3.123 -5.735 7.305 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.841 -6.960 7.282 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.674 -6.114 6.955 1.00 0.78 C ATOM 0 H THR A 66 5.145 -4.002 7.766 1.00 0.45 H new ATOM 0 HA THR A 66 3.848 -5.230 5.463 1.00 0.45 H new ATOM 0 HB THR A 66 3.140 -5.243 8.277 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.403 -7.607 7.874 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.313 -6.863 7.660 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.042 -5.228 7.013 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.638 -6.520 5.944 1.00 0.78 H new ATOM 1060 N LEU A 67 2.344 -3.217 5.110 1.00 0.38 N ATOM 1061 CA LEU A 67 1.410 -2.179 4.803 1.00 0.38 C ATOM 1062 C LEU A 67 0.045 -2.772 4.858 1.00 0.37 C ATOM 1063 O LEU A 67 -0.106 -3.965 4.597 1.00 0.50 O ATOM 1064 CB LEU A 67 1.723 -1.544 3.437 1.00 0.46 C ATOM 1065 CG LEU A 67 2.659 -0.326 3.517 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.056 -0.549 4.120 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.863 0.256 2.108 1.00 1.31 C ATOM 0 H LEU A 67 2.568 -3.776 4.287 1.00 0.38 H new ATOM 0 HA LEU A 67 1.478 -1.368 5.528 1.00 0.38 H new ATOM 0 HB2 LEU A 67 2.177 -2.297 2.792 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.788 -1.241 2.965 1.00 0.46 H new ATOM 0 HG LEU A 67 2.142 0.342 4.206 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.609 0.390 4.115 1.00 1.40 H new ATOM 0 HD12 LEU A 67 3.957 -0.906 5.145 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.594 -1.289 3.528 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.526 1.119 2.163 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.307 -0.502 1.462 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.901 0.563 1.698 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.990 -1.998 5.233 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.264 -2.629 5.388 1.00 0.37 C ATOM 1081 C HIS A 68 -3.215 -1.856 4.541 1.00 0.35 C ATOM 1082 O HIS A 68 -3.307 -0.634 4.651 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.638 -2.480 6.872 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.801 -3.361 7.753 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -2.016 -4.658 8.102 1.00 1.35 N flip ATOM 1086 CD2 HIS A 68 -0.567 -3.056 8.290 1.00 1.48 C flip ATOM 1087 CE1 HIS A 68 -0.944 -5.139 8.826 1.00 1.41 C flip ATOM 1088 NE2 HIS A 68 -0.108 -4.130 8.987 1.00 1.51 N flip ATOM 0 H HIS A 68 -0.955 -0.996 5.419 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.273 -3.681 5.101 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.513 -1.440 7.175 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.691 -2.727 7.007 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -0.049 -2.115 8.175 1.00 1.48 H new ATOM 0 HE1 HIS A 68 -0.814 -6.147 9.191 1.00 1.41 H new ATOM 0 HE2 HIS A 68 0.746 -4.152 9.545 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.863 -2.559 3.595 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.738 -1.909 2.670 1.00 0.38 C ATOM 1098 C LEU A 69 -6.050 -1.737 3.355 1.00 0.41 C ATOM 1099 O LEU A 69 -6.558 -2.552 4.124 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.810 -2.713 1.360 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.860 -2.296 0.315 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.605 -0.865 -0.187 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.784 -3.239 -0.896 1.00 1.14 C ATOM 0 H LEU A 69 -3.782 -3.568 3.471 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.377 -0.923 2.378 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.830 -2.667 0.886 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.991 -3.756 1.618 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.840 -2.346 0.790 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.362 -0.598 -0.924 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.654 -0.171 0.652 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.617 -0.811 -0.645 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.528 -2.943 -1.635 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.790 -3.183 -1.339 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.980 -4.262 -0.574 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.629 -0.533 3.205 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.878 -0.167 3.796 1.00 0.56 C ATOM 1117 C VAL A 70 -8.515 0.497 2.623 1.00 0.55 C ATOM 1118 O VAL A 70 -7.889 1.046 1.719 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.618 0.731 4.969 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -8.964 1.316 5.430 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -6.902 -0.023 6.102 1.00 0.97 C ATOM 0 H VAL A 70 -6.211 0.214 2.651 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.500 -0.958 4.216 1.00 0.56 H new ATOM 0 HB VAL A 70 -6.951 1.542 4.678 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.802 1.974 6.284 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.412 1.884 4.615 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.633 0.506 5.719 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -6.728 0.655 6.937 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.522 -0.856 6.434 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -5.947 -0.404 5.739 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.850 0.488 2.468 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.448 1.070 1.307 1.00 0.84 C ATOM 1133 C LEU A 71 -11.191 2.287 1.740 1.00 0.85 C ATOM 1134 O LEU A 71 -11.732 2.397 2.838 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.423 0.133 0.574 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.707 -1.116 0.031 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.695 -2.118 -0.590 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.605 -0.652 -0.936 1.00 2.78 C ATOM 0 H LEU A 71 -10.508 0.084 3.135 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.646 1.294 0.604 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.219 -0.170 1.255 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.895 0.670 -0.249 1.00 1.26 H new ATOM 0 HG LEU A 71 -10.239 -1.669 0.845 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -11.149 -2.985 -0.961 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -12.413 -2.437 0.166 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -12.225 -1.642 -1.415 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -9.082 -1.521 -1.335 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.053 -0.090 -1.756 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.898 -0.016 -0.404 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.156 3.226 0.776 1.00 0.92 N ATOM 1151 CA ARG A 72 -11.723 4.538 0.769 1.00 1.10 C ATOM 1152 C ARG A 72 -13.054 4.480 0.101 1.00 1.35 C ATOM 1153 O ARG A 72 -13.203 3.938 -0.994 1.00 1.56 O ATOM 1154 CB ARG A 72 -10.816 5.550 0.047 1.00 1.34 C ATOM 1155 CG ARG A 72 -11.341 6.987 -0.006 1.00 1.65 C ATOM 1156 CD ARG A 72 -10.189 7.963 -0.252 1.00 1.99 C ATOM 1157 NE ARG A 72 -10.799 9.317 -0.125 1.00 2.54 N ATOM 1158 CZ ARG A 72 -10.087 10.469 -0.291 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -8.735 10.426 -0.467 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -10.635 11.713 -0.170 1.00 3.75 N ATOM 0 H ARG A 72 -10.671 3.038 -0.101 1.00 0.92 H new ATOM 0 HA ARG A 72 -11.828 4.876 1.800 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -9.844 5.555 0.539 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -10.655 5.203 -0.974 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -12.083 7.082 -0.799 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -11.842 7.233 0.930 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -9.389 7.821 0.474 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -9.752 7.818 -1.240 1.00 1.99 H new ATOM 0 HE ARG A 72 -11.792 9.385 0.096 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -8.250 9.529 -0.475 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -8.209 11.291 -0.591 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -11.625 11.815 0.055 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -10.055 12.541 -0.305 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.140 5.033 0.670 1.00 1.54 N ATOM 1175 CA LEU A 73 -15.374 5.217 -0.028 1.00 1.93 C ATOM 1176 C LEU A 73 -15.611 6.673 -0.237 1.00 2.13 C ATOM 1177 O LEU A 73 -14.971 7.489 0.424 1.00 2.57 O ATOM 1178 CB LEU A 73 -16.392 4.732 1.018 1.00 2.23 C ATOM 1179 CG LEU A 73 -16.407 3.202 1.169 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -17.141 2.929 2.492 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -17.169 2.520 0.021 1.00 3.14 C ATOM 0 H LEU A 73 -14.161 5.359 1.636 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.414 4.715 -0.995 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -16.160 5.186 1.982 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.388 5.075 0.736 1.00 2.23 H new ATOM 0 HG LEU A 73 -15.391 2.808 1.153 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -17.190 1.854 2.666 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -16.603 3.405 3.312 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -18.152 3.334 2.438 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -17.155 1.440 0.166 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -18.201 2.872 0.010 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -16.692 2.764 -0.928 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.581 7.045 -1.091 1.00 2.32 N ATOM 1194 CA ARG A 74 -17.053 8.390 -1.206 1.00 2.55 C ATOM 1195 C ARG A 74 -17.626 8.846 0.092 1.00 2.58 C ATOM 1196 O ARG A 74 -17.158 9.859 0.609 1.00 3.08 O ATOM 1197 CB ARG A 74 -17.995 8.671 -2.388 1.00 3.29 C ATOM 1198 CG ARG A 74 -17.408 8.463 -3.785 1.00 4.01 C ATOM 1199 CD ARG A 74 -16.496 9.594 -4.264 1.00 4.67 C ATOM 1200 NE ARG A 74 -16.363 9.366 -5.731 1.00 5.36 N ATOM 1201 CZ ARG A 74 -15.871 10.340 -6.550 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -15.624 11.617 -6.136 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -15.513 10.005 -7.824 1.00 6.80 N ATOM 0 H ARG A 74 -17.050 6.392 -1.719 1.00 2.32 H new ATOM 0 HA ARG A 74 -16.173 8.986 -1.447 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -18.872 8.032 -2.286 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -18.341 9.702 -2.312 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -16.844 7.530 -3.793 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -18.226 8.347 -4.496 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -16.929 10.571 -4.051 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -15.526 9.560 -3.767 1.00 4.67 H new ATOM 0 HE ARG A 74 -16.644 8.469 -6.128 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -15.808 11.884 -5.169 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -15.256 12.304 -6.794 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -15.616 9.043 -8.146 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -15.143 10.717 -8.454 1.00 6.80 H new ATOM 1217 N GLY A 75 -18.639 8.222 0.719 1.00 2.73 N ATOM 1218 CA GLY A 75 -19.368 8.740 1.835 1.00 3.22 C ATOM 1219 C GLY A 75 -18.669 8.417 3.110 1.00 3.16 C ATOM 1220 O GLY A 75 -19.102 7.568 3.888 1.00 3.57 O ATOM 0 H GLY A 75 -18.968 7.301 0.429 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -19.476 9.820 1.736 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -20.373 8.319 1.848 1.00 3.22 H new ATOM 1224 N GLY A 76 -17.420 8.896 3.252 1.00 3.14 N ATOM 1225 CA GLY A 76 -16.639 8.658 4.426 1.00 3.37 C ATOM 1226 C GLY A 76 -15.261 9.305 4.388 1.00 3.48 C ATOM 1227 O GLY A 76 -14.953 10.094 3.456 1.00 3.87 O ATOM 1228 OXT GLY A 76 -14.411 8.765 5.145 1.00 3.70 O ATOM 0 H GLY A 76 -16.946 9.456 2.543 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -17.182 9.032 5.294 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -16.522 7.583 4.562 1.00 3.37 H new TER 1232 GLY A 76