USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=15 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 118:sc= 0.336 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.462 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -159:sc= 1.2 (180deg=0.974) USER MOD Single : A 2 GLN : amide:sc= -0.0718 X(o=-0.072,f=-0.47) USER MOD Single : A 6 LYS NZ :NH3+ 169:sc= -0.173 (180deg=-0.317) USER MOD Single : A 7 THR OG1 : rot -111:sc= 0.163 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.011 USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= 1.05 (180deg=0.455) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -41:sc= 0.0108 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 1.11 K(o=1.1,f=-0.63) USER MOD Single : A 27 LYS NZ :NH3+ 139:sc= 1.04 (180deg=0.327) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.901 X(o=-0.9,f=-0.55) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.385 K(o=-0.38,f=-0.99) USER MOD Single : A 41 GLN : amide:sc= 0.117 K(o=0.12,f=-2.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc=-0.00193 K(o=-0.0019,f=-0.84) USER MOD Single : A 59 TYR OH : rot -78:sc= 0.429 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 56:sc= 0.0206 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.237 X(o=-0.24,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.102 3.476 -3.625 1.00 9.67 N ATOM 2 CA MET A 1 -11.827 4.234 -2.384 1.00 10.38 C ATOM 3 C MET A 1 -10.527 4.956 -2.300 1.00 9.62 C ATOM 4 O MET A 1 -9.620 4.428 -2.942 1.00 9.62 O ATOM 5 CB MET A 1 -12.250 3.395 -1.166 1.00 13.77 C ATOM 6 CG MET A 1 -11.221 2.410 -0.608 1.00 16.29 C ATOM 7 SD MET A 1 -11.672 1.070 0.535 1.00 17.17 S ATOM 8 CE MET A 1 -10.024 0.326 0.697 1.00 16.11 C ATOM 0 H1 MET A 1 -13.127 3.326 -3.720 1.00 9.67 H new ATOM 0 H2 MET A 1 -11.753 4.013 -4.444 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.619 2.556 -3.584 1.00 9.67 H new ATOM 0 HA MET A 1 -12.463 5.119 -2.399 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.533 4.079 -0.366 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.144 2.833 -1.436 1.00 13.77 H new ATOM 0 HG2 MET A 1 -10.742 1.940 -1.467 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.459 3.006 -0.105 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.076 -0.531 1.369 1.00 16.11 H new ATOM 0 HE2 MET A 1 -9.675 -0.002 -0.282 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.330 1.063 1.102 1.00 16.11 H new ATOM 20 N GLN A 2 -10.304 6.047 -1.545 1.00 9.27 N ATOM 21 CA GLN A 2 -9.095 6.688 -1.130 1.00 9.07 C ATOM 22 C GLN A 2 -8.371 5.959 -0.051 1.00 8.72 C ATOM 23 O GLN A 2 -8.977 5.573 0.947 1.00 8.22 O ATOM 24 CB GLN A 2 -9.512 8.089 -0.654 1.00 14.46 C ATOM 25 CG GLN A 2 -9.972 8.983 -1.807 1.00 17.01 C ATOM 26 CD GLN A 2 -9.890 10.419 -1.310 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.178 11.190 -1.953 1.00 21.89 O ATOM 28 NE2 GLN A 2 -10.627 10.646 -0.190 1.00 19.49 N ATOM 0 H GLN A 2 -11.105 6.555 -1.170 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.390 6.717 -1.961 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.317 7.997 0.075 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -8.672 8.561 -0.144 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.339 8.840 -2.683 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -10.990 8.735 -2.106 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -11.170 9.889 0.225 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.637 11.573 0.235 1.00 19.49 H new ATOM 37 N ILE A 3 -7.084 5.620 -0.247 1.00 5.87 N ATOM 38 CA ILE A 3 -6.290 5.338 0.909 1.00 5.07 C ATOM 39 C ILE A 3 -5.196 6.345 0.829 1.00 4.01 C ATOM 40 O ILE A 3 -4.924 6.939 -0.214 1.00 4.61 O ATOM 41 CB ILE A 3 -5.651 3.981 0.950 1.00 6.55 C ATOM 42 CG1 ILE A 3 -4.929 3.705 -0.379 1.00 4.72 C ATOM 43 CG2 ILE A 3 -6.784 2.974 1.210 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.373 2.288 -0.512 1.00 10.83 C ATOM 0 H ILE A 3 -6.614 5.544 -1.149 1.00 5.87 H new ATOM 0 HA ILE A 3 -6.930 5.371 1.791 1.00 5.07 H new ATOM 0 HB ILE A 3 -4.898 3.905 1.735 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.622 3.889 -1.200 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.110 4.416 -0.488 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -6.372 1.965 1.249 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.267 3.206 2.159 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -7.517 3.035 0.406 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -3.880 2.180 -1.478 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.653 2.103 0.285 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.189 1.569 -0.438 1.00 10.83 H new ATOM 56 N PHE A 4 -4.494 6.586 1.951 1.00 4.55 N ATOM 57 CA PHE A 4 -3.447 7.559 1.903 1.00 4.68 C ATOM 58 C PHE A 4 -2.180 6.812 2.142 1.00 5.30 C ATOM 59 O PHE A 4 -2.003 6.064 3.102 1.00 5.58 O ATOM 60 CB PHE A 4 -3.669 8.544 3.063 1.00 4.83 C ATOM 61 CG PHE A 4 -4.964 9.259 2.883 1.00 7.97 C ATOM 62 CD1 PHE A 4 -5.184 9.973 1.729 1.00 8.34 C ATOM 63 CD2 PHE A 4 -5.920 9.214 3.870 1.00 6.69 C ATOM 64 CE1 PHE A 4 -6.415 10.568 1.582 1.00 10.61 C ATOM 65 CE2 PHE A 4 -7.024 10.027 3.764 1.00 9.10 C ATOM 66 CZ PHE A 4 -7.308 10.727 2.615 1.00 8.90 C ATOM 0 H PHE A 4 -4.640 6.131 2.852 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.421 8.099 0.957 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.669 8.007 4.012 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.850 9.262 3.103 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.422 10.063 0.969 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -5.806 8.551 4.715 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -6.695 10.929 0.604 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -7.689 10.119 4.610 1.00 9.10 H new ATOM 0 HZ PHE A 4 -8.178 11.362 2.530 1.00 8.90 H new ATOM 76 N VAL A 5 -1.065 7.009 1.416 1.00 4.44 N ATOM 77 CA VAL A 5 0.200 6.357 1.561 1.00 3.87 C ATOM 78 C VAL A 5 1.268 7.323 1.944 1.00 4.93 C ATOM 79 O VAL A 5 1.658 8.216 1.194 1.00 6.84 O ATOM 80 CB VAL A 5 0.605 5.567 0.352 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.961 4.865 0.532 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.430 4.479 0.021 1.00 9.13 C ATOM 0 H VAL A 5 -1.050 7.689 0.656 1.00 4.44 H new ATOM 0 HA VAL A 5 0.073 5.638 2.371 1.00 3.87 H new ATOM 0 HB VAL A 5 0.675 6.295 -0.456 1.00 2.99 H new ATOM 0 HG11 VAL A 5 2.205 4.308 -0.373 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.734 5.610 0.719 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.906 4.179 1.377 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.106 3.925 -0.860 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.523 3.796 0.865 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.396 4.944 -0.177 1.00 9.13 H new ATOM 92 N LYS A 6 1.706 7.278 3.215 1.00 6.04 N ATOM 93 CA LYS A 6 2.713 8.089 3.825 1.00 6.12 C ATOM 94 C LYS A 6 4.092 7.571 3.599 1.00 6.57 C ATOM 95 O LYS A 6 4.421 6.386 3.611 1.00 5.76 O ATOM 96 CB LYS A 6 2.435 8.127 5.337 1.00 7.45 C ATOM 97 CG LYS A 6 3.245 9.122 6.170 1.00 11.12 C ATOM 98 CD LYS A 6 2.749 9.167 7.616 1.00 14.54 C ATOM 99 CE LYS A 6 3.450 10.199 8.501 1.00 18.84 C ATOM 100 NZ LYS A 6 3.892 11.374 7.718 1.00 20.55 N ATOM 0 H LYS A 6 1.315 6.608 3.877 1.00 6.04 H new ATOM 0 HA LYS A 6 2.668 9.080 3.374 1.00 6.12 H new ATOM 0 HB2 LYS A 6 1.377 8.348 5.481 1.00 7.45 H new ATOM 0 HB3 LYS A 6 2.610 7.129 5.738 1.00 7.45 H new ATOM 0 HG2 LYS A 6 4.298 8.842 6.153 1.00 11.12 H new ATOM 0 HG3 LYS A 6 3.172 10.115 5.727 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.680 9.378 7.612 1.00 14.54 H new ATOM 0 HD3 LYS A 6 2.878 8.180 8.061 1.00 14.54 H new ATOM 0 HE2 LYS A 6 2.773 10.521 9.292 1.00 18.84 H new ATOM 0 HE3 LYS A 6 4.311 9.739 8.986 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 4.192 12.130 8.366 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 4.690 11.104 7.107 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 3.105 11.715 7.129 1.00 20.55 H new ATOM 114 N THR A 7 5.016 8.508 3.322 1.00 7.41 N ATOM 115 CA THR A 7 6.375 8.164 3.043 1.00 7.48 C ATOM 116 C THR A 7 7.175 8.560 4.236 1.00 8.75 C ATOM 117 O THR A 7 6.679 9.105 5.221 1.00 8.58 O ATOM 118 CB THR A 7 6.968 8.765 1.803 1.00 9.61 C ATOM 119 OG1 THR A 7 7.010 10.184 1.772 1.00 11.78 O ATOM 120 CG2 THR A 7 6.114 8.331 0.600 1.00 9.17 C ATOM 0 H THR A 7 4.820 9.509 3.291 1.00 7.41 H new ATOM 0 HA THR A 7 6.397 7.093 2.843 1.00 7.48 H new ATOM 0 HB THR A 7 7.999 8.411 1.778 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.380 10.515 1.098 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.528 8.758 -0.313 1.00 9.17 H new ATOM 0 HG22 THR A 7 6.116 7.244 0.526 1.00 9.17 H new ATOM 0 HG23 THR A 7 5.091 8.684 0.734 1.00 9.17 H new ATOM 128 N LEU A 8 8.474 8.213 4.204 1.00 9.84 N ATOM 129 CA LEU A 8 9.412 8.275 5.281 1.00 14.15 C ATOM 130 C LEU A 8 9.782 9.702 5.495 1.00 17.37 C ATOM 131 O LEU A 8 9.619 10.196 6.610 1.00 17.01 O ATOM 132 CB LEU A 8 10.702 7.453 5.117 1.00 16.63 C ATOM 133 CG LEU A 8 11.505 7.215 6.407 1.00 18.88 C ATOM 134 CD1 LEU A 8 10.993 5.900 7.017 1.00 18.59 C ATOM 135 CD2 LEU A 8 13.011 7.177 6.097 1.00 19.31 C ATOM 0 H LEU A 8 8.903 7.859 3.349 1.00 9.84 H new ATOM 0 HA LEU A 8 8.901 7.824 6.131 1.00 14.15 H new ATOM 0 HB2 LEU A 8 10.443 6.485 4.687 1.00 16.63 H new ATOM 0 HB3 LEU A 8 11.346 7.959 4.398 1.00 16.63 H new ATOM 0 HG LEU A 8 11.367 8.024 7.125 1.00 18.88 H new ATOM 0 HD11 LEU A 8 11.537 5.690 7.938 1.00 18.59 H new ATOM 0 HD12 LEU A 8 9.929 5.991 7.236 1.00 18.59 H new ATOM 0 HD13 LEU A 8 11.150 5.086 6.310 1.00 18.59 H new ATOM 0 HD21 LEU A 8 13.568 7.008 7.019 1.00 19.31 H new ATOM 0 HD22 LEU A 8 13.218 6.369 5.395 1.00 19.31 H new ATOM 0 HD23 LEU A 8 13.316 8.127 5.658 1.00 19.31 H new ATOM 147 N THR A 9 10.159 10.409 4.415 1.00 18.33 N ATOM 148 CA THR A 9 10.479 11.803 4.427 1.00 19.24 C ATOM 149 C THR A 9 9.333 12.738 4.611 1.00 19.48 C ATOM 150 O THR A 9 9.144 13.364 5.653 1.00 23.14 O ATOM 151 CB THR A 9 11.248 12.328 3.251 1.00 18.97 C ATOM 152 OG1 THR A 9 10.578 12.028 2.035 1.00 20.24 O ATOM 153 CG2 THR A 9 12.603 11.603 3.198 1.00 19.70 C ATOM 0 H THR A 9 10.245 9.989 3.490 1.00 18.33 H new ATOM 0 HA THR A 9 11.114 11.799 5.313 1.00 19.24 H new ATOM 0 HB THR A 9 11.356 13.407 3.362 1.00 18.97 H new ATOM 0 HG1 THR A 9 11.095 12.381 1.281 1.00 20.24 H new ATOM 0 HG21 THR A 9 13.179 11.970 2.349 1.00 19.70 H new ATOM 0 HG22 THR A 9 13.154 11.793 4.119 1.00 19.70 H new ATOM 0 HG23 THR A 9 12.438 10.531 3.088 1.00 19.70 H new ATOM 161 N GLY A 10 8.409 13.014 3.674 1.00 19.43 N ATOM 162 CA GLY A 10 7.203 13.725 3.968 1.00 18.74 C ATOM 163 C GLY A 10 6.360 14.082 2.793 1.00 17.62 C ATOM 164 O GLY A 10 6.153 15.229 2.402 1.00 19.74 O ATOM 0 H GLY A 10 8.500 12.739 2.696 1.00 19.43 H new ATOM 0 HA2 GLY A 10 6.605 13.122 4.651 1.00 18.74 H new ATOM 0 HA3 GLY A 10 7.463 14.642 4.497 1.00 18.74 H new ATOM 168 N LYS A 11 5.774 13.035 2.184 1.00 13.56 N ATOM 169 CA LYS A 11 4.677 13.207 1.282 1.00 11.91 C ATOM 170 C LYS A 11 3.605 12.231 1.626 1.00 10.18 C ATOM 171 O LYS A 11 3.864 11.148 2.148 1.00 9.10 O ATOM 172 CB LYS A 11 5.255 13.035 -0.133 1.00 13.43 C ATOM 173 CG LYS A 11 4.325 13.403 -1.290 1.00 16.69 C ATOM 174 CD LYS A 11 4.952 13.175 -2.667 1.00 17.92 C ATOM 175 CE LYS A 11 4.105 13.490 -3.901 1.00 20.81 C ATOM 176 NZ LYS A 11 4.889 13.153 -5.110 1.00 21.93 N ATOM 0 H LYS A 11 6.061 12.065 2.317 1.00 13.56 H new ATOM 0 HA LYS A 11 4.209 14.189 1.347 1.00 11.91 H new ATOM 0 HB2 LYS A 11 6.157 13.642 -0.211 1.00 13.43 H new ATOM 0 HB3 LYS A 11 5.559 11.996 -0.255 1.00 13.43 H new ATOM 0 HG2 LYS A 11 3.411 12.815 -1.213 1.00 16.69 H new ATOM 0 HG3 LYS A 11 4.039 14.451 -1.198 1.00 16.69 H new ATOM 0 HD2 LYS A 11 5.861 13.774 -2.724 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.255 12.130 -2.727 1.00 17.92 H new ATOM 0 HE2 LYS A 11 3.178 12.917 -3.880 1.00 20.81 H new ATOM 0 HE3 LYS A 11 3.828 14.544 -3.911 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 4.620 13.790 -5.887 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 5.903 13.263 -4.908 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 4.696 12.169 -5.386 1.00 21.93 H new ATOM 190 N THR A 12 2.328 12.614 1.447 1.00 9.63 N ATOM 191 CA THR A 12 1.326 11.595 1.490 1.00 9.85 C ATOM 192 C THR A 12 0.631 11.578 0.173 1.00 11.66 C ATOM 193 O THR A 12 0.280 12.600 -0.415 1.00 12.33 O ATOM 194 CB THR A 12 0.325 11.792 2.590 1.00 10.85 C ATOM 195 OG1 THR A 12 0.962 11.699 3.856 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.734 10.677 2.626 1.00 9.63 C ATOM 0 H THR A 12 2.002 13.566 1.282 1.00 9.63 H new ATOM 0 HA THR A 12 1.820 10.646 1.697 1.00 9.85 H new ATOM 0 HB THR A 12 -0.126 12.765 2.398 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.300 11.831 4.566 1.00 10.91 H new ATOM 0 HG21 THR A 12 -1.434 10.866 3.440 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.274 10.657 1.679 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.245 9.716 2.785 1.00 9.63 H new ATOM 204 N ILE A 13 0.562 10.350 -0.372 1.00 10.42 N ATOM 205 CA ILE A 13 0.005 10.037 -1.651 1.00 11.84 C ATOM 206 C ILE A 13 -1.386 9.553 -1.421 1.00 10.55 C ATOM 207 O ILE A 13 -1.653 8.698 -0.579 1.00 11.92 O ATOM 208 CB ILE A 13 0.883 9.072 -2.391 1.00 14.86 C ATOM 209 CG1 ILE A 13 2.169 9.831 -2.760 1.00 14.87 C ATOM 210 CG2 ILE A 13 0.260 8.592 -3.713 1.00 17.08 C ATOM 211 CD1 ILE A 13 3.378 9.700 -1.835 1.00 16.46 C ATOM 0 H ILE A 13 0.918 9.525 0.111 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.044 10.912 -2.300 1.00 11.84 H new ATOM 0 HB ILE A 13 1.046 8.203 -1.753 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.474 9.504 -3.754 1.00 14.87 H new ATOM 0 HG13 ILE A 13 1.920 10.890 -2.834 1.00 14.87 H new ATOM 0 HG21 ILE A 13 0.940 7.896 -4.204 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.686 8.091 -3.509 1.00 17.08 H new ATOM 0 HG23 ILE A 13 0.084 9.448 -4.364 1.00 17.08 H new ATOM 0 HD11 ILE A 13 4.204 10.292 -2.230 1.00 16.46 H new ATOM 0 HD12 ILE A 13 3.116 10.060 -0.840 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.678 8.654 -1.774 1.00 16.46 H new ATOM 223 N THR A 14 -2.346 10.162 -2.140 1.00 9.39 N ATOM 224 CA THR A 14 -3.696 9.700 -2.234 1.00 9.63 C ATOM 225 C THR A 14 -3.643 8.718 -3.354 1.00 11.20 C ATOM 226 O THR A 14 -3.139 9.013 -4.437 1.00 11.63 O ATOM 227 CB THR A 14 -4.670 10.766 -2.642 1.00 10.38 C ATOM 228 OG1 THR A 14 -4.713 11.810 -1.681 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.134 10.298 -2.695 1.00 11.66 C ATOM 0 H THR A 14 -2.174 11.011 -2.678 1.00 9.39 H new ATOM 0 HA THR A 14 -4.030 9.322 -1.268 1.00 9.63 H new ATOM 0 HB THR A 14 -4.311 11.067 -3.626 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.353 12.494 -1.969 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.771 11.129 -2.998 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.230 9.486 -3.415 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.440 9.947 -1.709 1.00 11.66 H new ATOM 237 N LEU A 15 -4.181 7.522 -3.060 1.00 8.29 N ATOM 238 CA LEU A 15 -4.330 6.532 -4.081 1.00 9.03 C ATOM 239 C LEU A 15 -5.721 6.002 -4.135 1.00 8.59 C ATOM 240 O LEU A 15 -6.370 5.747 -3.122 1.00 7.79 O ATOM 241 CB LEU A 15 -3.319 5.426 -3.736 1.00 11.08 C ATOM 242 CG LEU A 15 -2.772 4.708 -4.982 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.704 5.626 -5.600 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.225 3.303 -4.684 1.00 15.88 C ATOM 0 H LEU A 15 -4.507 7.243 -2.135 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.141 6.951 -5.069 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -2.489 5.860 -3.179 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.795 4.696 -3.081 1.00 11.08 H new ATOM 0 HG LEU A 15 -3.585 4.533 -5.686 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.288 5.153 -6.490 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.157 6.579 -5.874 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -0.908 5.798 -4.875 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.855 2.853 -5.606 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.410 3.375 -3.963 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -3.021 2.683 -4.271 1.00 15.88 H new ATOM 256 N GLU A 16 -6.249 5.796 -5.355 1.00 11.04 N ATOM 257 CA GLU A 16 -7.501 5.128 -5.533 1.00 11.50 C ATOM 258 C GLU A 16 -7.389 3.645 -5.612 1.00 10.13 C ATOM 259 O GLU A 16 -6.827 3.110 -6.567 1.00 9.83 O ATOM 260 CB GLU A 16 -8.123 5.783 -6.778 1.00 17.22 C ATOM 261 CG GLU A 16 -8.737 7.166 -6.547 1.00 23.33 C ATOM 262 CD GLU A 16 -9.534 7.674 -7.740 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.586 7.051 -8.045 1.00 28.86 O ATOM 264 OE2 GLU A 16 -9.224 8.752 -8.313 1.00 28.90 O ATOM 0 H GLU A 16 -5.805 6.094 -6.224 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.145 5.249 -4.662 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.355 5.868 -7.547 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.895 5.121 -7.170 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.388 7.126 -5.674 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -7.942 7.876 -6.320 1.00 23.33 H new ATOM 271 N VAL A 17 -8.008 2.895 -4.683 1.00 8.99 N ATOM 272 CA VAL A 17 -8.105 1.468 -4.705 1.00 8.85 C ATOM 273 C VAL A 17 -9.472 0.903 -4.529 1.00 8.04 C ATOM 274 O VAL A 17 -10.349 1.555 -3.965 1.00 8.99 O ATOM 275 CB VAL A 17 -7.211 0.774 -3.720 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.767 1.009 -4.196 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.436 1.391 -2.330 1.00 10.54 C ATOM 0 H VAL A 17 -8.467 3.308 -3.871 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.777 1.267 -5.725 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.417 -0.294 -3.655 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.074 0.522 -3.510 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.641 0.593 -5.195 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.562 2.079 -4.220 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -6.792 0.896 -1.603 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.198 2.454 -2.361 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.478 1.261 -2.039 1.00 10.54 H new ATOM 287 N GLU A 18 -9.719 -0.336 -4.992 1.00 7.29 N ATOM 288 CA GLU A 18 -10.911 -1.090 -4.756 1.00 7.08 C ATOM 289 C GLU A 18 -10.606 -2.124 -3.728 1.00 6.45 C ATOM 290 O GLU A 18 -9.572 -2.782 -3.835 1.00 5.28 O ATOM 291 CB GLU A 18 -11.421 -1.800 -6.022 1.00 10.28 C ATOM 292 CG GLU A 18 -11.301 -1.003 -7.322 1.00 12.65 C ATOM 293 CD GLU A 18 -11.947 -1.719 -8.500 1.00 14.15 C ATOM 294 OE1 GLU A 18 -13.132 -2.131 -8.386 1.00 18.17 O ATOM 295 OE2 GLU A 18 -11.329 -1.976 -9.567 1.00 14.33 O ATOM 0 H GLU A 18 -9.044 -0.841 -5.566 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.688 -0.399 -4.429 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.873 -2.735 -6.138 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.469 -2.062 -5.873 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.769 -0.027 -7.192 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -10.248 -0.825 -7.541 1.00 12.65 H new ATOM 302 N PRO A 19 -11.442 -2.432 -2.782 1.00 7.24 N ATOM 303 CA PRO A 19 -11.049 -3.277 -1.692 1.00 7.07 C ATOM 304 C PRO A 19 -10.845 -4.687 -2.128 1.00 6.65 C ATOM 305 O PRO A 19 -10.199 -5.417 -1.378 1.00 6.37 O ATOM 306 CB PRO A 19 -12.214 -3.198 -0.708 1.00 7.61 C ATOM 307 CG PRO A 19 -13.446 -2.706 -1.484 1.00 8.16 C ATOM 308 CD PRO A 19 -12.695 -1.772 -2.448 1.00 7.49 C ATOM 0 HA PRO A 19 -10.101 -2.955 -1.262 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.406 -4.174 -0.263 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -11.979 -2.516 0.109 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -13.983 -3.507 -1.992 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.170 -2.185 -0.857 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.285 -1.587 -3.345 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.510 -0.804 -1.983 1.00 7.49 H new ATOM 316 N SER A 20 -11.376 -5.093 -3.296 1.00 6.80 N ATOM 317 CA SER A 20 -11.270 -6.382 -3.905 1.00 6.28 C ATOM 318 C SER A 20 -9.978 -6.680 -4.584 1.00 8.45 C ATOM 319 O SER A 20 -9.705 -7.851 -4.844 1.00 7.26 O ATOM 320 CB SER A 20 -12.411 -6.436 -4.936 1.00 8.57 C ATOM 321 OG SER A 20 -12.771 -7.810 -4.968 1.00 11.13 O ATOM 0 H SER A 20 -11.932 -4.455 -3.866 1.00 6.80 H new ATOM 0 HA SER A 20 -11.328 -7.133 -3.117 1.00 6.28 H new ATOM 0 HB2 SER A 20 -13.251 -5.809 -4.637 1.00 8.57 H new ATOM 0 HB3 SER A 20 -12.083 -6.085 -5.915 1.00 8.57 H new ATOM 0 HG SER A 20 -11.961 -8.361 -4.944 1.00 11.13 H new ATOM 327 N ASP A 21 -9.000 -5.784 -4.805 1.00 7.50 N ATOM 328 CA ASP A 21 -7.681 -6.036 -5.296 1.00 7.70 C ATOM 329 C ASP A 21 -6.840 -6.730 -4.280 1.00 7.08 C ATOM 330 O ASP A 21 -7.032 -6.644 -3.068 1.00 8.11 O ATOM 331 CB ASP A 21 -7.018 -4.763 -5.849 1.00 11.00 C ATOM 332 CG ASP A 21 -7.618 -4.490 -7.221 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.334 -5.231 -8.200 1.00 18.03 O ATOM 334 OD2 ASP A 21 -8.435 -3.536 -7.319 1.00 14.36 O ATOM 0 H ASP A 21 -9.149 -4.792 -4.622 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.773 -6.719 -6.141 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.192 -3.920 -5.181 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -5.938 -4.895 -5.923 1.00 11.00 H new ATOM 339 N THR A 22 -5.705 -7.306 -4.713 1.00 5.37 N ATOM 340 CA THR A 22 -4.561 -7.587 -3.902 1.00 6.01 C ATOM 341 C THR A 22 -3.660 -6.431 -3.635 1.00 8.01 C ATOM 342 O THR A 22 -3.817 -5.352 -4.205 1.00 8.11 O ATOM 343 CB THR A 22 -3.788 -8.759 -4.432 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.250 -8.555 -5.730 1.00 10.22 O ATOM 345 CG2 THR A 22 -4.684 -10.008 -4.469 1.00 9.65 C ATOM 0 H THR A 22 -5.579 -7.592 -5.684 1.00 5.37 H new ATOM 0 HA THR A 22 -4.981 -7.839 -2.928 1.00 6.01 H new ATOM 0 HB THR A 22 -2.949 -8.890 -3.749 1.00 8.92 H new ATOM 0 HG1 THR A 22 -2.759 -9.356 -6.010 1.00 10.22 H new ATOM 0 HG21 THR A 22 -4.114 -10.853 -4.855 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.033 -10.235 -3.462 1.00 9.65 H new ATOM 0 HG23 THR A 22 -5.541 -9.822 -5.117 1.00 9.65 H new ATOM 353 N ILE A 23 -2.700 -6.648 -2.719 1.00 8.32 N ATOM 354 CA ILE A 23 -1.653 -5.747 -2.348 1.00 9.92 C ATOM 355 C ILE A 23 -0.604 -5.669 -3.404 1.00 10.01 C ATOM 356 O ILE A 23 -0.032 -4.625 -3.710 1.00 8.71 O ATOM 357 CB ILE A 23 -0.979 -6.152 -1.071 1.00 10.78 C ATOM 358 CG1 ILE A 23 -1.829 -5.918 0.190 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.397 -5.499 -0.856 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.082 -4.464 0.586 1.00 12.30 C ATOM 0 H ILE A 23 -2.653 -7.523 -2.197 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.134 -4.778 -2.215 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.843 -7.225 -1.208 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -2.794 -6.404 0.045 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -1.342 -6.419 1.027 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.819 -5.842 0.089 1.00 10.90 H new ATOM 0 HG22 ILE A 23 1.063 -5.776 -1.673 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.285 -4.415 -0.831 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -2.692 -4.434 1.489 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -1.130 -3.967 0.774 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -2.605 -3.952 -0.222 1.00 12.30 H new ATOM 372 N GLU A 24 -0.426 -6.717 -4.228 1.00 9.54 N ATOM 373 CA GLU A 24 0.349 -6.627 -5.426 1.00 11.81 C ATOM 374 C GLU A 24 -0.127 -5.592 -6.386 1.00 11.14 C ATOM 375 O GLU A 24 0.587 -4.687 -6.814 1.00 10.62 O ATOM 376 CB GLU A 24 0.319 -8.029 -6.059 1.00 19.24 C ATOM 377 CG GLU A 24 1.288 -8.317 -7.206 1.00 27.76 C ATOM 378 CD GLU A 24 1.336 -9.787 -7.598 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.687 -10.692 -7.008 1.00 34.80 O ATOM 380 OE2 GLU A 24 2.025 -9.958 -8.639 1.00 36.51 O ATOM 0 H GLU A 24 -0.826 -7.640 -4.060 1.00 9.54 H new ATOM 0 HA GLU A 24 1.360 -6.306 -5.176 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.509 -8.756 -5.270 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.693 -8.210 -6.422 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.998 -7.726 -8.075 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.288 -7.992 -6.918 1.00 27.76 H new ATOM 387 N ASN A 25 -1.455 -5.441 -6.537 1.00 9.43 N ATOM 388 CA ASN A 25 -2.085 -4.568 -7.478 1.00 10.96 C ATOM 389 C ASN A 25 -2.030 -3.143 -7.043 1.00 9.68 C ATOM 390 O ASN A 25 -1.867 -2.275 -7.899 1.00 9.33 O ATOM 391 CB ASN A 25 -3.578 -4.926 -7.581 1.00 16.78 C ATOM 392 CG ASN A 25 -3.750 -6.167 -8.444 1.00 22.31 C ATOM 393 OD1 ASN A 25 -2.856 -6.822 -8.978 1.00 25.66 O ATOM 394 ND2 ASN A 25 -4.997 -6.685 -8.610 1.00 24.70 N ATOM 0 H ASN A 25 -2.127 -5.958 -5.970 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.557 -4.689 -8.424 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.989 -5.103 -6.587 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.133 -4.092 -8.011 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -5.125 -7.546 -9.141 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -5.804 -6.212 -8.203 1.00 24.70 H new ATOM 401 N VAL A 26 -2.041 -2.874 -5.726 1.00 6.52 N ATOM 402 CA VAL A 26 -1.840 -1.593 -5.123 1.00 5.53 C ATOM 403 C VAL A 26 -0.459 -1.080 -5.346 1.00 4.42 C ATOM 404 O VAL A 26 -0.322 0.086 -5.713 1.00 3.40 O ATOM 405 CB VAL A 26 -2.095 -1.615 -3.645 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.882 -0.235 -3.001 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.549 -1.984 -3.304 1.00 8.12 C ATOM 0 H VAL A 26 -2.202 -3.605 -5.033 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.559 -0.932 -5.606 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.393 -2.357 -3.265 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.078 -0.299 -1.931 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.853 0.087 -3.163 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.564 0.486 -3.452 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.680 -1.986 -2.222 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.224 -1.254 -3.750 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.775 -2.975 -3.698 1.00 8.12 H new ATOM 417 N LYS A 27 0.581 -1.924 -5.230 1.00 2.64 N ATOM 418 CA LYS A 27 1.952 -1.667 -5.546 1.00 4.14 C ATOM 419 C LYS A 27 2.362 -1.493 -6.968 1.00 5.58 C ATOM 420 O LYS A 27 3.263 -0.703 -7.246 1.00 4.11 O ATOM 421 CB LYS A 27 2.711 -2.910 -5.052 1.00 3.97 C ATOM 422 CG LYS A 27 2.716 -3.136 -3.539 1.00 7.45 C ATOM 423 CD LYS A 27 3.389 -4.454 -3.150 1.00 9.02 C ATOM 424 CE LYS A 27 4.853 -4.604 -3.567 1.00 12.90 C ATOM 425 NZ LYS A 27 5.469 -5.890 -3.168 1.00 15.47 N ATOM 0 H LYS A 27 0.448 -2.874 -4.883 1.00 2.64 H new ATOM 0 HA LYS A 27 2.163 -0.700 -5.089 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.278 -3.789 -5.529 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.744 -2.839 -5.392 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.233 -2.309 -3.052 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.690 -3.132 -3.170 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.326 -4.566 -2.068 1.00 9.02 H new ATOM 0 HD3 LYS A 27 2.820 -5.274 -3.589 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.923 -4.501 -4.650 1.00 12.90 H new ATOM 0 HE3 LYS A 27 5.429 -3.787 -3.131 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 6.066 -6.244 -3.943 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 6.052 -5.747 -2.319 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 4.722 -6.584 -2.962 1.00 15.47 H new ATOM 439 N ALA A 28 1.589 -2.042 -7.921 1.00 6.61 N ATOM 440 CA ALA A 28 1.527 -1.694 -9.307 1.00 7.74 C ATOM 441 C ALA A 28 1.034 -0.327 -9.638 1.00 9.17 C ATOM 442 O ALA A 28 1.490 0.222 -10.639 1.00 11.45 O ATOM 443 CB ALA A 28 0.670 -2.728 -10.056 1.00 7.68 C ATOM 0 H ALA A 28 0.947 -2.802 -7.698 1.00 6.61 H new ATOM 0 HA ALA A 28 2.569 -1.696 -9.627 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.622 -2.464 -11.112 1.00 7.68 H new ATOM 0 HB2 ALA A 28 1.116 -3.717 -9.949 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.337 -2.737 -9.638 1.00 7.68 H new ATOM 449 N LYS A 29 0.253 0.292 -8.734 1.00 8.96 N ATOM 450 CA LYS A 29 -0.178 1.640 -8.937 1.00 7.90 C ATOM 451 C LYS A 29 0.731 2.606 -8.259 1.00 6.92 C ATOM 452 O LYS A 29 0.844 3.783 -8.598 1.00 6.87 O ATOM 453 CB LYS A 29 -1.617 1.768 -8.408 1.00 10.28 C ATOM 454 CG LYS A 29 -2.168 3.129 -8.838 1.00 14.94 C ATOM 455 CD LYS A 29 -3.658 3.220 -8.502 1.00 19.69 C ATOM 456 CE LYS A 29 -4.472 4.400 -9.037 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.757 4.249 -10.481 1.00 24.98 N ATOM 0 H LYS A 29 -0.078 -0.137 -7.870 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.151 1.879 -10.000 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -2.239 0.965 -8.802 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -1.632 1.679 -7.322 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.624 3.927 -8.333 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.019 3.269 -9.909 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -4.132 2.306 -8.859 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -3.750 3.223 -7.416 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -5.409 4.477 -8.486 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -3.925 5.328 -8.868 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.310 5.065 -10.813 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -3.862 4.200 -11.008 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -5.300 3.376 -10.638 1.00 24.98 H new ATOM 471 N ILE A 30 1.502 2.084 -7.288 1.00 4.57 N ATOM 472 CA ILE A 30 2.458 2.948 -6.666 1.00 5.58 C ATOM 473 C ILE A 30 3.579 3.104 -7.635 1.00 7.26 C ATOM 474 O ILE A 30 4.073 4.227 -7.721 1.00 9.46 O ATOM 475 CB ILE A 30 2.923 2.348 -5.372 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.750 2.425 -4.381 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.209 2.993 -4.827 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.209 1.946 -3.005 1.00 2.00 C ATOM 0 H ILE A 30 1.471 1.123 -6.948 1.00 4.57 H new ATOM 0 HA ILE A 30 2.031 3.922 -6.425 1.00 5.58 H new ATOM 0 HB ILE A 30 3.206 1.308 -5.535 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.382 3.449 -4.317 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.922 1.810 -4.734 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.489 2.512 -3.890 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.013 2.870 -5.552 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.037 4.055 -4.652 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.376 2.001 -2.304 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.556 0.915 -3.076 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.023 2.579 -2.652 1.00 2.00 H new ATOM 490 N GLN A 31 3.917 2.057 -8.409 1.00 7.06 N ATOM 491 CA GLN A 31 4.906 2.143 -9.438 1.00 8.67 C ATOM 492 C GLN A 31 4.464 3.014 -10.564 1.00 10.90 C ATOM 493 O GLN A 31 5.209 3.793 -11.155 1.00 9.63 O ATOM 494 CB GLN A 31 5.205 0.769 -10.061 1.00 9.12 C ATOM 495 CG GLN A 31 6.306 0.719 -11.123 1.00 10.76 C ATOM 496 CD GLN A 31 6.503 -0.680 -11.689 1.00 13.78 C ATOM 497 OE1 GLN A 31 7.638 -1.146 -11.769 1.00 14.48 O ATOM 498 NE2 GLN A 31 5.353 -1.394 -11.824 1.00 14.76 N ATOM 0 H GLN A 31 3.495 1.133 -8.318 1.00 7.06 H new ATOM 0 HA GLN A 31 5.789 2.554 -8.948 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.476 0.083 -9.258 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.285 0.390 -10.507 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.057 1.404 -11.933 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.243 1.067 -10.688 1.00 10.76 H new ATOM 0 HE21 GLN A 31 4.450 -0.927 -11.743 1.00 14.76 H new ATOM 0 HE22 GLN A 31 5.394 -2.397 -12.006 1.00 14.76 H new ATOM 507 N ASP A 32 3.140 3.085 -10.794 1.00 10.93 N ATOM 508 CA ASP A 32 2.696 4.034 -11.767 1.00 14.01 C ATOM 509 C ASP A 32 2.780 5.465 -11.362 1.00 14.04 C ATOM 510 O ASP A 32 3.293 6.353 -12.042 1.00 13.39 O ATOM 511 CB ASP A 32 1.231 3.750 -12.136 1.00 18.01 C ATOM 512 CG ASP A 32 0.692 4.545 -13.316 1.00 24.33 C ATOM 513 OD1 ASP A 32 1.175 4.366 -14.466 1.00 26.29 O ATOM 514 OD2 ASP A 32 -0.208 5.397 -13.087 1.00 25.17 O ATOM 0 H ASP A 32 2.418 2.526 -10.340 1.00 10.93 H new ATOM 0 HA ASP A 32 3.383 3.902 -12.603 1.00 14.01 H new ATOM 0 HB2 ASP A 32 1.129 2.688 -12.358 1.00 18.01 H new ATOM 0 HB3 ASP A 32 0.608 3.955 -11.266 1.00 18.01 H new ATOM 519 N LYS A 33 2.276 5.718 -10.140 1.00 14.22 N ATOM 520 CA LYS A 33 2.206 7.033 -9.583 1.00 14.00 C ATOM 521 C LYS A 33 3.471 7.579 -9.017 1.00 12.37 C ATOM 522 O LYS A 33 3.906 8.628 -9.492 1.00 12.17 O ATOM 523 CB LYS A 33 1.224 6.993 -8.400 1.00 18.62 C ATOM 524 CG LYS A 33 0.923 8.300 -7.665 1.00 24.00 C ATOM 525 CD LYS A 33 0.239 9.343 -8.551 1.00 27.61 C ATOM 526 CE LYS A 33 -0.710 10.366 -7.923 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.166 11.311 -8.966 1.00 30.06 N ATOM 0 H LYS A 33 1.909 4.991 -9.525 1.00 14.22 H new ATOM 0 HA LYS A 33 1.920 7.671 -10.419 1.00 14.00 H new ATOM 0 HB2 LYS A 33 0.279 6.592 -8.766 1.00 18.62 H new ATOM 0 HB3 LYS A 33 1.611 6.282 -7.670 1.00 18.62 H new ATOM 0 HG2 LYS A 33 0.287 8.088 -6.806 1.00 24.00 H new ATOM 0 HG3 LYS A 33 1.854 8.715 -7.278 1.00 24.00 H new ATOM 0 HD2 LYS A 33 1.023 9.899 -9.065 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -0.322 8.804 -9.315 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.565 9.860 -7.475 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.204 10.906 -7.122 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -1.812 12.009 -8.544 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.344 11.802 -9.373 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.663 10.788 -9.715 1.00 30.06 H new ATOM 541 N GLU A 34 4.265 6.888 -8.180 1.00 10.11 N ATOM 542 CA GLU A 34 5.482 7.316 -7.562 1.00 10.07 C ATOM 543 C GLU A 34 6.746 6.757 -8.119 1.00 9.32 C ATOM 544 O GLU A 34 7.808 7.340 -7.903 1.00 11.61 O ATOM 545 CB GLU A 34 5.455 7.090 -6.041 1.00 14.77 C ATOM 546 CG GLU A 34 4.591 8.073 -5.248 1.00 18.75 C ATOM 547 CD GLU A 34 5.094 9.495 -5.455 1.00 22.28 C ATOM 548 OE1 GLU A 34 6.322 9.741 -5.322 1.00 21.95 O ATOM 549 OE2 GLU A 34 4.307 10.420 -5.789 1.00 25.19 O ATOM 0 H GLU A 34 4.028 5.933 -7.910 1.00 10.11 H new ATOM 0 HA GLU A 34 5.508 8.380 -7.799 1.00 10.07 H new ATOM 0 HB2 GLU A 34 5.097 6.079 -5.847 1.00 14.77 H new ATOM 0 HB3 GLU A 34 6.476 7.144 -5.664 1.00 14.77 H new ATOM 0 HG2 GLU A 34 3.552 7.996 -5.568 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.618 7.820 -4.188 1.00 18.75 H new ATOM 556 N GLY A 35 6.733 5.660 -8.896 1.00 7.22 N ATOM 557 CA GLY A 35 7.837 5.095 -9.609 1.00 6.29 C ATOM 558 C GLY A 35 8.872 4.543 -8.691 1.00 6.93 C ATOM 559 O GLY A 35 10.011 5.000 -8.772 1.00 7.41 O ATOM 0 H GLY A 35 5.877 5.124 -9.037 1.00 7.22 H new ATOM 0 HA2 GLY A 35 7.477 4.304 -10.267 1.00 6.29 H new ATOM 0 HA3 GLY A 35 8.286 5.858 -10.245 1.00 6.29 H new ATOM 563 N ILE A 36 8.566 3.541 -7.848 1.00 5.86 N ATOM 564 CA ILE A 36 9.574 2.861 -7.096 1.00 6.07 C ATOM 565 C ILE A 36 9.355 1.462 -7.562 1.00 6.36 C ATOM 566 O ILE A 36 8.193 1.171 -7.840 1.00 6.18 O ATOM 567 CB ILE A 36 9.415 2.882 -5.605 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.313 4.331 -5.099 1.00 8.52 C ATOM 569 CG2 ILE A 36 10.562 2.115 -4.925 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.483 4.524 -3.831 1.00 9.49 C ATOM 0 H ILE A 36 7.618 3.201 -7.687 1.00 5.86 H new ATOM 0 HA ILE A 36 10.551 3.319 -7.255 1.00 6.07 H new ATOM 0 HB ILE A 36 8.487 2.375 -5.341 1.00 7.47 H new ATOM 0 HG12 ILE A 36 10.320 4.706 -4.915 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.884 4.945 -5.891 1.00 8.52 H new ATOM 0 HG21 ILE A 36 10.427 2.143 -3.844 1.00 7.36 H new ATOM 0 HG22 ILE A 36 10.559 1.079 -5.265 1.00 7.36 H new ATOM 0 HG23 ILE A 36 11.514 2.579 -5.184 1.00 7.36 H new ATOM 0 HD11 ILE A 36 8.474 5.579 -3.559 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.462 4.187 -4.010 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.920 3.943 -3.018 1.00 9.49 H new ATOM 582 N PRO A 37 10.300 0.596 -7.783 1.00 8.65 N ATOM 583 CA PRO A 37 10.006 -0.715 -8.284 1.00 9.18 C ATOM 584 C PRO A 37 9.220 -1.492 -7.285 1.00 9.85 C ATOM 585 O PRO A 37 9.361 -1.096 -6.129 1.00 8.51 O ATOM 586 CB PRO A 37 11.345 -1.394 -8.561 1.00 11.42 C ATOM 587 CG PRO A 37 12.000 -0.138 -9.158 1.00 9.27 C ATOM 588 CD PRO A 37 11.651 0.979 -8.161 1.00 8.33 C ATOM 0 HA PRO A 37 9.406 -0.659 -9.192 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.843 -1.766 -7.665 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.278 -2.229 -9.259 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.079 -0.260 -9.258 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.611 0.080 -10.153 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.329 0.998 -7.308 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.687 1.968 -8.619 1.00 8.33 H new ATOM 596 N PRO A 38 8.476 -2.506 -7.615 1.00 8.71 N ATOM 597 CA PRO A 38 7.692 -3.260 -6.680 1.00 9.08 C ATOM 598 C PRO A 38 8.484 -3.997 -5.655 1.00 9.28 C ATOM 599 O PRO A 38 8.038 -4.238 -4.535 1.00 6.50 O ATOM 600 CB PRO A 38 6.810 -4.209 -7.488 1.00 10.31 C ATOM 601 CG PRO A 38 7.331 -4.084 -8.929 1.00 10.81 C ATOM 602 CD PRO A 38 8.114 -2.763 -9.000 1.00 12.00 C ATOM 0 HA PRO A 38 7.098 -2.559 -6.094 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.891 -5.233 -7.124 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.759 -3.929 -7.420 1.00 10.31 H new ATOM 0 HG2 PRO A 38 7.972 -4.928 -9.184 1.00 10.81 H new ATOM 0 HG3 PRO A 38 6.506 -4.084 -9.641 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.995 -2.853 -9.635 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.506 -1.958 -9.412 1.00 12.00 H new ATOM 610 N ASP A 39 9.745 -4.405 -5.887 1.00 11.20 N ATOM 611 CA ASP A 39 10.548 -5.182 -4.994 1.00 14.96 C ATOM 612 C ASP A 39 10.967 -4.320 -3.854 1.00 13.99 C ATOM 613 O ASP A 39 11.192 -4.739 -2.720 1.00 13.75 O ATOM 614 CB ASP A 39 11.729 -5.880 -5.690 1.00 24.16 C ATOM 615 CG ASP A 39 12.937 -5.007 -5.999 1.00 31.06 C ATOM 616 OD1 ASP A 39 12.714 -3.938 -6.628 1.00 34.22 O ATOM 617 OD2 ASP A 39 14.062 -5.400 -5.591 1.00 35.55 O ATOM 0 H ASP A 39 10.234 -4.177 -6.753 1.00 11.20 H new ATOM 0 HA ASP A 39 9.947 -6.006 -4.610 1.00 14.96 H new ATOM 0 HB2 ASP A 39 12.056 -6.708 -5.062 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.370 -6.311 -6.624 1.00 24.16 H new ATOM 622 N GLN A 40 11.153 -3.010 -4.094 1.00 11.60 N ATOM 623 CA GLN A 40 11.559 -2.103 -3.065 1.00 10.76 C ATOM 624 C GLN A 40 10.438 -1.632 -2.204 1.00 8.01 C ATOM 625 O GLN A 40 10.718 -1.342 -1.041 1.00 8.96 O ATOM 626 CB GLN A 40 12.069 -0.848 -3.793 1.00 11.14 C ATOM 627 CG GLN A 40 13.498 -0.992 -4.322 1.00 14.85 C ATOM 628 CD GLN A 40 14.077 0.312 -4.851 1.00 16.11 C ATOM 629 OE1 GLN A 40 14.206 1.266 -4.085 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.456 0.297 -6.157 1.00 18.16 N ATOM 0 H GLN A 40 11.021 -2.576 -5.008 1.00 11.60 H new ATOM 0 HA GLN A 40 12.284 -2.615 -2.433 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.402 -0.623 -4.625 1.00 11.14 H new ATOM 0 HB3 GLN A 40 12.025 0.002 -3.111 1.00 11.14 H new ATOM 0 HG2 GLN A 40 14.138 -1.368 -3.524 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.510 -1.737 -5.118 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.311 -0.541 -6.721 1.00 18.16 H new ATOM 0 HE22 GLN A 40 14.886 1.123 -6.573 1.00 18.16 H new ATOM 639 N GLN A 41 9.171 -1.653 -2.654 1.00 6.52 N ATOM 640 CA GLN A 41 7.979 -1.404 -1.905 1.00 3.87 C ATOM 641 C GLN A 41 7.651 -2.492 -0.942 1.00 4.79 C ATOM 642 O GLN A 41 7.445 -3.634 -1.350 1.00 6.34 O ATOM 643 CB GLN A 41 6.763 -1.078 -2.789 1.00 4.20 C ATOM 644 CG GLN A 41 6.842 0.148 -3.701 1.00 3.20 C ATOM 645 CD GLN A 41 5.777 -0.035 -4.772 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.628 -0.295 -4.417 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.180 0.020 -6.069 1.00 7.13 N ATOM 0 H GLN A 41 8.965 -1.863 -3.630 1.00 6.52 H new ATOM 0 HA GLN A 41 8.207 -0.511 -1.322 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.564 -1.947 -3.416 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.900 -0.952 -2.135 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.669 1.063 -3.135 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.832 0.233 -4.150 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.150 0.242 -6.293 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.512 -0.161 -6.819 1.00 7.13 H new ATOM 656 N ARG A 42 7.582 -2.161 0.360 1.00 5.73 N ATOM 657 CA ARG A 42 6.886 -2.949 1.328 1.00 6.97 C ATOM 658 C ARG A 42 5.840 -2.101 1.968 1.00 7.15 C ATOM 659 O ARG A 42 6.199 -1.074 2.542 1.00 7.33 O ATOM 660 CB ARG A 42 7.801 -3.604 2.377 1.00 13.23 C ATOM 661 CG ARG A 42 7.077 -4.604 3.280 1.00 21.27 C ATOM 662 CD ARG A 42 8.132 -5.343 4.106 1.00 26.14 C ATOM 663 NE ARG A 42 7.648 -6.716 4.422 1.00 32.26 N ATOM 664 CZ ARG A 42 8.464 -7.747 4.791 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.812 -7.593 4.942 1.00 35.30 N ATOM 666 NH2 ARG A 42 7.893 -8.979 4.936 1.00 36.39 N ATOM 0 H ARG A 42 8.020 -1.326 0.748 1.00 5.73 H new ATOM 0 HA ARG A 42 6.427 -3.787 0.804 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.619 -4.113 1.867 1.00 13.23 H new ATOM 0 HB3 ARG A 42 8.247 -2.825 2.995 1.00 13.23 H new ATOM 0 HG2 ARG A 42 6.374 -4.088 3.934 1.00 21.27 H new ATOM 0 HG3 ARG A 42 6.499 -5.308 2.682 1.00 21.27 H new ATOM 0 HD2 ARG A 42 9.070 -5.395 3.553 1.00 26.14 H new ATOM 0 HD3 ARG A 42 8.335 -4.797 5.027 1.00 26.14 H new ATOM 0 HE ARG A 42 6.646 -6.897 4.359 1.00 32.26 H new ATOM 0 HH11 ARG A 42 10.243 -6.683 4.778 1.00 35.30 H new ATOM 0 HH12 ARG A 42 10.388 -8.388 5.219 1.00 35.30 H new ATOM 0 HH21 ARG A 42 6.894 -9.101 4.770 1.00 36.39 H new ATOM 0 HH22 ARG A 42 8.466 -9.777 5.210 1.00 36.39 H new ATOM 680 N LEU A 43 4.561 -2.515 1.994 1.00 4.65 N ATOM 681 CA LEU A 43 3.583 -1.665 2.599 1.00 3.51 C ATOM 682 C LEU A 43 3.232 -2.223 3.935 1.00 5.56 C ATOM 683 O LEU A 43 3.184 -3.417 4.225 1.00 4.19 O ATOM 684 CB LEU A 43 2.274 -1.722 1.793 1.00 3.74 C ATOM 685 CG LEU A 43 2.339 -1.193 0.351 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.141 -1.410 -0.589 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.575 0.325 0.426 1.00 9.55 C ATOM 0 H LEU A 43 4.214 -3.396 1.615 1.00 4.65 H new ATOM 0 HA LEU A 43 3.988 -0.654 2.649 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.936 -2.758 1.763 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.515 -1.154 2.332 1.00 3.74 H new ATOM 0 HG LEU A 43 3.134 -1.790 -0.096 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.359 -0.973 -1.564 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.957 -2.478 -0.703 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.257 -0.932 -0.167 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.627 0.735 -0.582 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.754 0.795 0.967 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.512 0.522 0.947 1.00 9.55 H new ATOM 699 N ILE A 44 3.137 -1.315 4.923 1.00 4.58 N ATOM 700 CA ILE A 44 2.853 -1.596 6.296 1.00 5.55 C ATOM 701 C ILE A 44 1.602 -0.850 6.612 1.00 5.46 C ATOM 702 O ILE A 44 1.454 0.274 6.136 1.00 6.04 O ATOM 703 CB ILE A 44 3.938 -1.049 7.175 1.00 6.80 C ATOM 704 CG1 ILE A 44 5.364 -1.408 6.724 1.00 10.31 C ATOM 705 CG2 ILE A 44 3.795 -1.296 8.686 1.00 7.39 C ATOM 706 CD1 ILE A 44 5.601 -2.917 6.742 1.00 13.90 C ATOM 0 H ILE A 44 3.268 -0.318 4.750 1.00 4.58 H new ATOM 0 HA ILE A 44 2.769 -2.670 6.460 1.00 5.55 H new ATOM 0 HB ILE A 44 3.782 0.020 7.029 1.00 6.80 H new ATOM 0 HG12 ILE A 44 5.534 -1.025 5.718 1.00 10.31 H new ATOM 0 HG13 ILE A 44 6.086 -0.919 7.378 1.00 10.31 H new ATOM 0 HG21 ILE A 44 4.642 -0.852 9.209 1.00 7.39 H new ATOM 0 HG22 ILE A 44 2.870 -0.843 9.043 1.00 7.39 H new ATOM 0 HG23 ILE A 44 3.772 -2.369 8.879 1.00 7.39 H new ATOM 0 HD11 ILE A 44 6.620 -3.129 6.417 1.00 13.90 H new ATOM 0 HD12 ILE A 44 5.457 -3.296 7.754 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.896 -3.404 6.068 1.00 13.90 H new ATOM 718 N PHE A 45 0.699 -1.325 7.487 1.00 6.75 N ATOM 719 CA PHE A 45 -0.343 -0.534 8.066 1.00 4.70 C ATOM 720 C PHE A 45 -0.113 -0.803 9.514 1.00 6.34 C ATOM 721 O PHE A 45 -0.063 -1.928 10.010 1.00 5.45 O ATOM 722 CB PHE A 45 -1.728 -1.081 7.680 1.00 5.51 C ATOM 723 CG PHE A 45 -2.809 -0.297 8.340 1.00 5.98 C ATOM 724 CD1 PHE A 45 -3.097 1.010 8.024 1.00 6.86 C ATOM 725 CD2 PHE A 45 -3.522 -0.958 9.312 1.00 5.87 C ATOM 726 CE1 PHE A 45 -4.079 1.618 8.769 1.00 6.68 C ATOM 727 CE2 PHE A 45 -4.549 -0.375 10.018 1.00 6.64 C ATOM 728 CZ PHE A 45 -4.830 0.931 9.694 1.00 6.84 C ATOM 0 H PHE A 45 0.693 -2.295 7.803 1.00 6.75 H new ATOM 0 HA PHE A 45 -0.326 0.513 7.762 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -1.852 -1.040 6.598 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -1.804 -2.129 7.970 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -2.579 1.531 7.232 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -3.264 -1.983 9.532 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -4.267 2.671 8.623 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -5.099 -0.909 10.778 1.00 6.64 H new ATOM 0 HZ PHE A 45 -5.658 1.428 10.176 1.00 6.84 H new ATOM 738 N ALA A 46 0.008 0.297 10.277 1.00 6.53 N ATOM 739 CA ALA A 46 0.374 0.309 11.660 1.00 7.15 C ATOM 740 C ALA A 46 1.677 -0.257 12.109 1.00 9.00 C ATOM 741 O ALA A 46 2.680 0.455 12.110 1.00 11.15 O ATOM 742 CB ALA A 46 -0.880 0.092 12.523 1.00 8.99 C ATOM 0 H ALA A 46 -0.159 1.233 9.907 1.00 6.53 H new ATOM 0 HA ALA A 46 0.747 1.314 11.858 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -0.602 0.101 13.577 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -1.597 0.890 12.330 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -1.331 -0.869 12.275 1.00 8.99 H new ATOM 748 N GLY A 47 1.693 -1.568 12.410 1.00 9.35 N ATOM 749 CA GLY A 47 2.863 -2.384 12.312 1.00 11.68 C ATOM 750 C GLY A 47 2.536 -3.786 11.927 1.00 11.14 C ATOM 751 O GLY A 47 3.345 -4.691 12.127 1.00 13.93 O ATOM 0 H GLY A 47 0.868 -2.075 12.731 1.00 9.35 H new ATOM 0 HA2 GLY A 47 3.543 -1.955 11.576 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.386 -2.383 13.268 1.00 11.68 H new ATOM 755 N LYS A 48 1.342 -4.007 11.350 1.00 10.47 N ATOM 756 CA LYS A 48 1.122 -5.202 10.595 1.00 8.82 C ATOM 757 C LYS A 48 1.742 -5.130 9.242 1.00 7.68 C ATOM 758 O LYS A 48 1.557 -4.170 8.496 1.00 6.47 O ATOM 759 CB LYS A 48 -0.367 -5.500 10.348 1.00 9.74 C ATOM 760 CG LYS A 48 -0.446 -6.968 9.926 1.00 14.14 C ATOM 761 CD LYS A 48 -0.353 -8.089 10.964 1.00 16.32 C ATOM 762 CE LYS A 48 -0.087 -9.431 10.279 1.00 20.04 C ATOM 763 NZ LYS A 48 0.067 -10.422 11.367 1.00 23.92 N ATOM 0 H LYS A 48 0.544 -3.374 11.403 1.00 10.47 H new ATOM 0 HA LYS A 48 1.573 -5.983 11.207 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -0.954 -5.322 11.249 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -0.770 -4.850 9.572 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -1.390 -7.099 9.398 1.00 14.14 H new ATOM 0 HG3 LYS A 48 0.351 -7.136 9.201 1.00 14.14 H new ATOM 0 HD2 LYS A 48 0.446 -7.871 11.673 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -1.280 -8.142 11.535 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -0.911 -9.702 9.619 1.00 20.04 H new ATOM 0 HE3 LYS A 48 0.812 -9.384 9.664 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 0.251 -11.360 10.958 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 0.864 -10.147 11.976 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -0.805 -10.456 11.932 1.00 23.92 H new ATOM 777 N GLN A 49 2.482 -6.143 8.757 1.00 8.89 N ATOM 778 CA GLN A 49 3.035 -6.277 7.444 1.00 7.18 C ATOM 779 C GLN A 49 2.046 -6.724 6.423 1.00 8.23 C ATOM 780 O GLN A 49 1.252 -7.642 6.621 1.00 9.70 O ATOM 781 CB GLN A 49 4.232 -7.242 7.452 1.00 11.67 C ATOM 782 CG GLN A 49 5.531 -6.516 7.807 1.00 15.82 C ATOM 783 CD GLN A 49 6.580 -7.595 8.035 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.414 -8.812 7.979 1.00 23.23 O ATOM 785 NE2 GLN A 49 7.785 -7.083 8.403 1.00 20.67 N ATOM 0 H GLN A 49 2.715 -6.945 9.343 1.00 8.89 H new ATOM 0 HA GLN A 49 3.361 -5.277 7.159 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.052 -8.042 8.171 1.00 11.67 H new ATOM 0 HB3 GLN A 49 4.331 -7.710 6.473 1.00 11.67 H new ATOM 0 HG2 GLN A 49 5.833 -5.845 7.003 1.00 15.82 H new ATOM 0 HG3 GLN A 49 5.402 -5.905 8.700 1.00 15.82 H new ATOM 0 HE21 GLN A 49 7.918 -6.073 8.448 1.00 20.67 H new ATOM 0 HE22 GLN A 49 8.556 -7.709 8.634 1.00 20.67 H new ATOM 794 N LEU A 50 1.887 -5.944 5.338 1.00 6.51 N ATOM 795 CA LEU A 50 0.924 -6.348 4.361 1.00 7.41 C ATOM 796 C LEU A 50 1.652 -7.021 3.248 1.00 8.27 C ATOM 797 O LEU A 50 2.543 -6.379 2.695 1.00 8.34 O ATOM 798 CB LEU A 50 0.261 -5.121 3.711 1.00 7.13 C ATOM 799 CG LEU A 50 -0.321 -4.153 4.755 1.00 7.53 C ATOM 800 CD1 LEU A 50 -0.868 -2.819 4.221 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.372 -4.814 5.664 1.00 8.14 C ATOM 0 H LEU A 50 2.394 -5.081 5.142 1.00 6.51 H new ATOM 0 HA LEU A 50 0.186 -6.983 4.852 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.994 -4.595 3.100 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.533 -5.451 3.042 1.00 7.13 H new ATOM 0 HG LEU A 50 0.564 -3.897 5.338 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.250 -2.224 5.051 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.069 -2.272 3.720 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.674 -3.013 3.513 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -1.746 -4.082 6.380 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.198 -5.183 5.056 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -0.917 -5.646 6.201 1.00 8.14 H new ATOM 813 N GLU A 51 1.289 -8.293 3.004 1.00 9.43 N ATOM 814 CA GLU A 51 1.940 -9.060 1.988 1.00 11.90 C ATOM 815 C GLU A 51 1.083 -9.145 0.771 1.00 11.49 C ATOM 816 O GLU A 51 -0.145 -9.120 0.836 1.00 9.88 O ATOM 817 CB GLU A 51 2.232 -10.486 2.485 1.00 16.56 C ATOM 818 CG GLU A 51 3.176 -10.677 3.674 1.00 26.06 C ATOM 819 CD GLU A 51 4.634 -10.395 3.341 1.00 29.86 C ATOM 820 OE1 GLU A 51 5.090 -10.887 2.274 1.00 33.44 O ATOM 821 OE2 GLU A 51 5.308 -9.673 4.123 1.00 32.13 O ATOM 0 H GLU A 51 0.551 -8.787 3.506 1.00 9.43 H new ATOM 0 HA GLU A 51 2.878 -8.560 1.745 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.278 -10.946 2.744 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.640 -11.050 1.646 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.863 -10.020 4.486 1.00 26.06 H new ATOM 0 HG3 GLU A 51 3.086 -11.700 4.039 1.00 26.06 H new ATOM 828 N ASP A 52 1.730 -9.318 -0.395 1.00 12.71 N ATOM 829 CA ASP A 52 1.219 -9.174 -1.723 1.00 16.56 C ATOM 830 C ASP A 52 -0.054 -9.807 -2.168 1.00 15.83 C ATOM 831 O ASP A 52 -0.917 -9.128 -2.723 1.00 17.21 O ATOM 832 CB ASP A 52 2.273 -9.605 -2.756 1.00 21.05 C ATOM 833 CG ASP A 52 3.628 -8.948 -2.533 1.00 25.12 C ATOM 834 OD1 ASP A 52 4.373 -9.450 -1.649 1.00 28.37 O ATOM 835 OD2 ASP A 52 3.940 -7.926 -3.201 1.00 25.82 O ATOM 0 H ASP A 52 2.714 -9.587 -0.406 1.00 12.71 H new ATOM 0 HA ASP A 52 0.971 -8.114 -1.668 1.00 16.56 H new ATOM 0 HB2 ASP A 52 2.390 -10.688 -2.717 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.916 -9.358 -3.756 1.00 21.05 H new ATOM 840 N GLY A 53 -0.153 -11.125 -1.918 1.00 15.00 N ATOM 841 CA GLY A 53 -1.256 -11.940 -2.322 1.00 11.77 C ATOM 842 C GLY A 53 -2.480 -11.802 -1.483 1.00 11.10 C ATOM 843 O GLY A 53 -3.530 -12.340 -1.832 1.00 11.25 O ATOM 0 H GLY A 53 0.566 -11.644 -1.413 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -1.511 -11.695 -3.353 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -0.941 -12.983 -2.310 1.00 11.77 H new ATOM 847 N ARG A 54 -2.414 -11.027 -0.386 1.00 8.53 N ATOM 848 CA ARG A 54 -3.559 -10.612 0.364 1.00 9.05 C ATOM 849 C ARG A 54 -4.244 -9.483 -0.325 1.00 8.96 C ATOM 850 O ARG A 54 -3.633 -8.648 -0.990 1.00 11.60 O ATOM 851 CB ARG A 54 -3.221 -10.164 1.796 1.00 7.97 C ATOM 852 CG ARG A 54 -2.530 -11.218 2.663 1.00 9.62 C ATOM 853 CD ARG A 54 -3.191 -12.597 2.708 1.00 12.20 C ATOM 854 NE ARG A 54 -2.366 -13.497 3.563 1.00 18.23 N ATOM 855 CZ ARG A 54 -2.239 -14.848 3.418 1.00 22.08 C ATOM 856 NH1 ARG A 54 -3.195 -15.539 2.731 1.00 23.38 N ATOM 857 NH2 ARG A 54 -1.252 -15.551 4.046 1.00 25.50 N ATOM 0 H ARG A 54 -1.534 -10.677 -0.008 1.00 8.53 H new ATOM 0 HA ARG A 54 -4.205 -11.487 0.428 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -2.580 -9.284 1.742 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -4.143 -9.857 2.291 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -1.508 -11.340 2.304 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -2.467 -10.835 3.682 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -4.202 -12.518 3.108 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -3.278 -13.007 1.702 1.00 12.20 H new ATOM 0 HE ARG A 54 -1.848 -13.063 4.327 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -3.994 -15.045 2.332 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -3.111 -16.549 2.616 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -0.583 -15.067 4.644 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -1.184 -16.561 3.917 1.00 25.50 H new ATOM 871 N THR A 55 -5.570 -9.451 -0.099 1.00 9.05 N ATOM 872 CA THR A 55 -6.402 -8.345 -0.460 1.00 9.03 C ATOM 873 C THR A 55 -6.486 -7.307 0.605 1.00 8.15 C ATOM 874 O THR A 55 -5.810 -7.422 1.627 1.00 5.91 O ATOM 875 CB THR A 55 -7.782 -8.784 -0.852 1.00 11.15 C ATOM 876 OG1 THR A 55 -8.493 -9.365 0.232 1.00 11.95 O ATOM 877 CG2 THR A 55 -7.825 -9.867 -1.943 1.00 11.71 C ATOM 0 H THR A 55 -6.077 -10.215 0.347 1.00 9.05 H new ATOM 0 HA THR A 55 -5.918 -7.893 -1.326 1.00 9.03 H new ATOM 0 HB THR A 55 -8.225 -7.854 -1.209 1.00 11.15 H new ATOM 0 HG1 THR A 55 -9.290 -8.828 0.426 1.00 11.95 H new ATOM 0 HG21 THR A 55 -8.862 -10.122 -2.162 1.00 11.71 H new ATOM 0 HG22 THR A 55 -7.345 -9.492 -2.847 1.00 11.71 H new ATOM 0 HG23 THR A 55 -7.299 -10.756 -1.594 1.00 11.71 H new ATOM 885 N LEU A 56 -7.232 -6.219 0.346 1.00 6.91 N ATOM 886 CA LEU A 56 -7.305 -5.100 1.233 1.00 8.29 C ATOM 887 C LEU A 56 -8.192 -5.498 2.362 1.00 8.05 C ATOM 888 O LEU A 56 -7.893 -5.267 3.533 1.00 10.17 O ATOM 889 CB LEU A 56 -7.823 -3.824 0.549 1.00 6.60 C ATOM 890 CG LEU A 56 -6.786 -3.366 -0.490 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.274 -2.153 -1.300 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.556 -2.941 0.330 1.00 9.85 C ATOM 0 H LEU A 56 -7.796 -6.114 -0.497 1.00 6.91 H new ATOM 0 HA LEU A 56 -6.303 -4.850 1.583 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.782 -4.016 0.067 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -7.989 -3.040 1.288 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.586 -4.167 -1.202 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.509 -1.865 -2.021 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.191 -2.414 -1.829 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.469 -1.319 -0.625 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -4.770 -2.600 -0.344 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -5.831 -2.131 1.006 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.194 -3.790 0.910 1.00 9.85 H new ATOM 904 N SER A 57 -9.350 -6.133 2.107 1.00 8.92 N ATOM 905 CA SER A 57 -10.305 -6.666 3.029 1.00 9.00 C ATOM 906 C SER A 57 -9.722 -7.550 4.077 1.00 9.44 C ATOM 907 O SER A 57 -10.097 -7.518 5.248 1.00 10.91 O ATOM 908 CB SER A 57 -11.485 -7.334 2.303 1.00 10.32 C ATOM 909 OG SER A 57 -11.002 -8.154 1.248 1.00 13.59 O ATOM 0 H SER A 57 -9.648 -6.289 1.144 1.00 8.92 H new ATOM 0 HA SER A 57 -10.689 -5.803 3.573 1.00 9.00 H new ATOM 0 HB2 SER A 57 -12.063 -7.934 3.006 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.157 -6.573 1.906 1.00 10.32 H new ATOM 0 HG SER A 57 -11.758 -8.578 0.791 1.00 13.59 H new ATOM 915 N ASP A 58 -8.774 -8.410 3.661 1.00 9.11 N ATOM 916 CA ASP A 58 -8.154 -9.429 4.449 1.00 7.91 C ATOM 917 C ASP A 58 -7.381 -8.839 5.578 1.00 9.12 C ATOM 918 O ASP A 58 -7.495 -9.354 6.690 1.00 8.61 O ATOM 919 CB ASP A 58 -7.270 -10.151 3.418 1.00 8.41 C ATOM 920 CG ASP A 58 -7.187 -11.593 3.897 1.00 11.50 C ATOM 921 OD1 ASP A 58 -6.568 -11.737 4.984 1.00 10.05 O ATOM 922 OD2 ASP A 58 -7.448 -12.571 3.146 1.00 11.70 O ATOM 0 H ASP A 58 -8.417 -8.390 2.706 1.00 9.11 H new ATOM 0 HA ASP A 58 -8.853 -10.106 4.940 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -7.703 -10.093 2.420 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -6.280 -9.698 3.363 1.00 8.41 H new ATOM 927 N TYR A 59 -6.645 -7.714 5.542 1.00 7.97 N ATOM 928 CA TYR A 59 -6.123 -7.126 6.736 1.00 8.45 C ATOM 929 C TYR A 59 -7.003 -6.038 7.247 1.00 10.98 C ATOM 930 O TYR A 59 -6.522 -5.196 8.003 1.00 12.95 O ATOM 931 CB TYR A 59 -4.738 -6.554 6.390 1.00 7.94 C ATOM 932 CG TYR A 59 -3.782 -7.558 5.844 1.00 6.91 C ATOM 933 CD1 TYR A 59 -3.319 -8.418 6.812 1.00 6.98 C ATOM 934 CD2 TYR A 59 -3.162 -7.424 4.624 1.00 4.59 C ATOM 935 CE1 TYR A 59 -2.166 -9.140 6.608 1.00 6.52 C ATOM 936 CE2 TYR A 59 -2.080 -8.232 4.366 1.00 5.39 C ATOM 937 CZ TYR A 59 -1.595 -9.046 5.361 1.00 6.76 C ATOM 938 OH TYR A 59 -0.398 -9.765 5.158 1.00 7.63 O ATOM 0 H TYR A 59 -6.411 -7.211 4.686 1.00 7.97 H new ATOM 0 HA TYR A 59 -6.063 -7.881 7.520 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -4.860 -5.752 5.662 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -4.307 -6.108 7.286 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -3.864 -8.527 7.738 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -3.513 -6.709 3.894 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -1.732 -9.749 7.387 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -1.616 -8.227 3.391 1.00 5.39 H new ATOM 0 HH TYR A 59 0.348 -9.282 5.571 1.00 7.63 H new ATOM 948 N ASN A 60 -8.267 -5.976 6.791 1.00 12.38 N ATOM 949 CA ASN A 60 -9.225 -4.942 7.031 1.00 13.94 C ATOM 950 C ASN A 60 -8.806 -3.522 6.858 1.00 14.16 C ATOM 951 O ASN A 60 -9.066 -2.567 7.588 1.00 14.26 O ATOM 952 CB ASN A 60 -9.846 -5.118 8.426 1.00 19.23 C ATOM 953 CG ASN A 60 -10.728 -6.356 8.353 1.00 22.65 C ATOM 954 OD1 ASN A 60 -11.781 -6.378 7.716 1.00 25.45 O ATOM 955 ND2 ASN A 60 -10.216 -7.457 8.966 1.00 24.09 N ATOM 0 H ASN A 60 -8.650 -6.716 6.203 1.00 12.38 H new ATOM 0 HA ASN A 60 -9.937 -5.092 6.219 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -9.071 -5.238 9.183 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -10.431 -4.241 8.704 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -10.709 -8.348 8.908 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -9.339 -7.391 9.483 1.00 24.09 H new ATOM 962 N ILE A 61 -8.301 -3.312 5.629 1.00 11.08 N ATOM 963 CA ILE A 61 -8.015 -1.973 5.217 1.00 11.78 C ATOM 964 C ILE A 61 -9.203 -1.233 4.708 1.00 13.74 C ATOM 965 O ILE A 61 -9.863 -1.673 3.768 1.00 14.60 O ATOM 966 CB ILE A 61 -6.917 -2.017 4.196 1.00 11.80 C ATOM 967 CG1 ILE A 61 -5.775 -2.898 4.730 1.00 11.56 C ATOM 968 CG2 ILE A 61 -6.517 -0.603 3.745 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.131 -2.375 6.013 1.00 11.42 C ATOM 0 H ILE A 61 -8.097 -4.039 4.943 1.00 11.08 H new ATOM 0 HA ILE A 61 -7.697 -1.412 6.096 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.257 -2.489 3.274 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.160 -3.902 4.912 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -5.008 -2.985 3.961 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -5.719 -0.669 3.005 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.380 -0.104 3.304 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -6.168 -0.032 4.605 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.336 -3.053 6.323 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -4.714 -1.384 5.833 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.883 -2.315 6.799 1.00 11.42 H new ATOM 981 N GLN A 62 -9.469 -0.126 5.426 1.00 13.97 N ATOM 982 CA GLN A 62 -10.589 0.741 5.229 1.00 15.52 C ATOM 983 C GLN A 62 -10.189 1.920 4.410 1.00 13.94 C ATOM 984 O GLN A 62 -8.991 2.114 4.209 1.00 12.15 O ATOM 985 CB GLN A 62 -11.214 1.172 6.566 1.00 19.53 C ATOM 986 CG GLN A 62 -11.292 0.125 7.678 1.00 26.38 C ATOM 987 CD GLN A 62 -12.277 -1.030 7.570 1.00 30.61 C ATOM 988 OE1 GLN A 62 -13.209 -1.183 6.781 1.00 33.23 O ATOM 989 NE2 GLN A 62 -12.040 -2.076 8.406 1.00 32.71 N ATOM 0 H GLN A 62 -8.866 0.181 6.189 1.00 13.97 H new ATOM 0 HA GLN A 62 -11.355 0.188 4.685 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -10.647 2.023 6.944 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -12.225 1.527 6.366 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -10.297 -0.307 7.786 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -11.513 0.653 8.605 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -11.283 -2.023 9.088 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -12.619 -2.914 8.351 1.00 32.71 H new ATOM 998 N LYS A 63 -11.144 2.749 3.952 1.00 11.73 N ATOM 999 CA LYS A 63 -10.900 3.907 3.149 1.00 11.97 C ATOM 1000 C LYS A 63 -10.376 4.983 4.037 1.00 10.41 C ATOM 1001 O LYS A 63 -10.606 4.842 5.237 1.00 9.59 O ATOM 1002 CB LYS A 63 -12.217 4.486 2.604 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.281 4.820 3.651 1.00 16.98 C ATOM 1004 CD LYS A 63 -14.697 5.062 3.126 1.00 20.19 C ATOM 1005 CE LYS A 63 -15.761 5.151 4.222 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.118 4.682 3.864 1.00 25.97 N ATOM 0 H LYS A 63 -12.134 2.605 4.151 1.00 11.73 H new ATOM 0 HA LYS A 63 -10.224 3.618 2.345 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -11.989 5.392 2.043 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -12.641 3.772 1.898 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -13.319 4.004 4.373 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -12.960 5.710 4.193 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.706 5.987 2.549 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -14.962 4.256 2.441 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -15.416 4.574 5.080 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -15.833 6.190 4.544 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.750 4.791 4.683 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -17.481 5.245 3.069 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -17.078 3.680 3.588 1.00 25.97 H new ATOM 1020 N GLU A 64 -9.624 5.963 3.505 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.076 7.090 4.195 1.00 10.94 C ATOM 1022 C GLU A 64 -8.175 6.782 5.341 1.00 9.74 C ATOM 1023 O GLU A 64 -8.249 7.381 6.412 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.160 8.163 4.396 1.00 18.31 C ATOM 1025 CG GLU A 64 -10.763 8.698 3.096 1.00 24.16 C ATOM 1026 CD GLU A 64 -11.704 9.855 3.398 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -11.254 10.831 4.056 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -12.815 9.860 2.804 1.00 31.72 O ATOM 0 H GLU A 64 -9.381 5.966 2.514 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.328 7.550 3.549 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -10.959 7.746 5.009 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.732 8.996 4.954 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -9.969 9.029 2.426 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.303 7.903 2.582 1.00 24.16 H new ATOM 1035 N SER A 65 -7.332 5.745 5.185 1.00 6.85 N ATOM 1036 CA SER A 65 -6.523 5.275 6.266 1.00 6.90 C ATOM 1037 C SER A 65 -5.117 5.325 5.776 1.00 4.72 C ATOM 1038 O SER A 65 -4.822 5.060 4.612 1.00 3.91 O ATOM 1039 CB SER A 65 -6.868 3.846 6.717 1.00 7.28 C ATOM 1040 OG SER A 65 -8.192 3.817 7.229 1.00 10.56 O ATOM 0 H SER A 65 -7.211 5.233 4.311 1.00 6.85 H new ATOM 0 HA SER A 65 -6.693 5.902 7.141 1.00 6.90 H new ATOM 0 HB2 SER A 65 -6.776 3.156 5.878 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.164 3.514 7.480 1.00 7.28 H new ATOM 0 HG SER A 65 -8.812 4.160 6.552 1.00 10.56 H new ATOM 1046 N THR A 66 -4.195 5.815 6.624 1.00 4.48 N ATOM 1047 CA THR A 66 -2.845 6.080 6.234 1.00 3.80 C ATOM 1048 C THR A 66 -2.036 4.834 6.347 1.00 4.60 C ATOM 1049 O THR A 66 -1.998 4.317 7.462 1.00 5.33 O ATOM 1050 CB THR A 66 -2.222 7.192 7.025 1.00 2.85 C ATOM 1051 OG1 THR A 66 -3.122 8.277 6.857 1.00 2.15 O ATOM 1052 CG2 THR A 66 -0.903 7.621 6.359 1.00 3.40 C ATOM 0 H THR A 66 -4.392 6.032 7.601 1.00 4.48 H new ATOM 0 HA THR A 66 -2.862 6.412 5.196 1.00 3.80 H new ATOM 0 HB THR A 66 -2.038 6.902 8.060 1.00 2.85 H new ATOM 0 HG1 THR A 66 -2.790 9.057 7.349 1.00 2.15 H new ATOM 0 HG21 THR A 66 -0.451 8.429 6.934 1.00 3.40 H new ATOM 0 HG22 THR A 66 -0.219 6.773 6.326 1.00 3.40 H new ATOM 0 HG23 THR A 66 -1.103 7.966 5.344 1.00 3.40 H new ATOM 1060 N LEU A 67 -1.399 4.326 5.277 1.00 4.17 N ATOM 1061 CA LEU A 67 -0.496 3.219 5.224 1.00 3.85 C ATOM 1062 C LEU A 67 0.902 3.734 5.275 1.00 3.80 C ATOM 1063 O LEU A 67 1.129 4.858 4.833 1.00 5.54 O ATOM 1064 CB LEU A 67 -0.507 2.460 3.886 1.00 7.18 C ATOM 1065 CG LEU A 67 -1.763 1.655 3.511 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.068 2.450 3.335 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -1.450 0.924 2.195 1.00 8.12 C ATOM 0 H LEU A 67 -1.533 4.737 4.353 1.00 4.17 H new ATOM 0 HA LEU A 67 -0.804 2.574 6.047 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -0.328 3.185 3.092 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.339 1.773 3.887 1.00 7.18 H new ATOM 0 HG LEU A 67 -1.963 0.997 4.357 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -3.877 1.768 3.072 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.312 2.960 4.267 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -2.941 3.186 2.541 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -2.317 0.338 1.889 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -1.214 1.654 1.421 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -0.597 0.262 2.341 1.00 8.12 H new ATOM 1079 N HIS A 68 1.904 2.926 5.666 1.00 2.94 N ATOM 1080 CA HIS A 68 3.260 3.374 5.741 1.00 4.17 C ATOM 1081 C HIS A 68 4.083 2.699 4.698 1.00 5.32 C ATOM 1082 O HIS A 68 4.367 1.506 4.785 1.00 7.70 O ATOM 1083 CB HIS A 68 3.720 3.093 7.181 1.00 5.57 C ATOM 1084 CG HIS A 68 2.812 3.712 8.202 1.00 9.95 C ATOM 1085 ND1 HIS A 68 2.729 3.395 9.543 1.00 13.74 N ATOM 1086 CD2 HIS A 68 2.150 4.893 8.068 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.964 4.361 10.119 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.647 5.327 9.277 1.00 16.30 N ATOM 0 H HIS A 68 1.772 1.951 5.933 1.00 2.94 H new ATOM 0 HA HIS A 68 3.369 4.439 5.534 1.00 4.17 H new ATOM 0 HB2 HIS A 68 3.763 2.016 7.342 1.00 5.57 H new ATOM 0 HB3 HIS A 68 4.731 3.476 7.318 1.00 5.57 H new ATOM 0 HD2 HIS A 68 2.033 5.423 7.134 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.650 4.340 11.152 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.146 6.193 9.475 1.00 16.30 H new ATOM 1096 N LEU A 69 4.573 3.471 3.712 1.00 5.29 N ATOM 1097 CA LEU A 69 5.487 2.947 2.745 1.00 3.97 C ATOM 1098 C LEU A 69 6.877 2.921 3.281 1.00 5.07 C ATOM 1099 O LEU A 69 7.408 4.000 3.537 1.00 4.34 O ATOM 1100 CB LEU A 69 5.428 3.823 1.482 1.00 6.08 C ATOM 1101 CG LEU A 69 6.233 3.303 0.280 1.00 7.37 C ATOM 1102 CD1 LEU A 69 6.032 1.858 -0.208 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.096 4.300 -0.883 1.00 6.87 C ATOM 0 H LEU A 69 4.337 4.455 3.584 1.00 5.29 H new ATOM 0 HA LEU A 69 5.202 1.923 2.505 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.385 3.928 1.181 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.788 4.820 1.735 1.00 6.08 H new ATOM 0 HG LEU A 69 7.246 3.239 0.677 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.682 1.669 -1.063 1.00 9.96 H new ATOM 0 HD12 LEU A 69 6.279 1.165 0.596 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.993 1.715 -0.504 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.664 3.939 -1.740 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.046 4.396 -1.158 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.481 5.272 -0.576 1.00 6.87 H new ATOM 1115 N VAL A 70 7.490 1.728 3.374 1.00 4.29 N ATOM 1116 CA VAL A 70 8.870 1.691 3.747 1.00 6.26 C ATOM 1117 C VAL A 70 9.691 1.038 2.689 1.00 9.22 C ATOM 1118 O VAL A 70 9.149 0.497 1.726 1.00 9.36 O ATOM 1119 CB VAL A 70 9.014 0.920 5.025 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.211 1.607 6.142 1.00 9.76 C ATOM 1121 CG2 VAL A 70 8.665 -0.568 4.848 1.00 8.54 C ATOM 0 H VAL A 70 7.053 0.823 3.199 1.00 4.29 H new ATOM 0 HA VAL A 70 9.221 2.715 3.878 1.00 6.26 H new ATOM 0 HB VAL A 70 10.062 0.928 5.324 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.319 1.042 7.068 1.00 9.76 H new ATOM 0 HG12 VAL A 70 8.585 2.620 6.289 1.00 9.76 H new ATOM 0 HG13 VAL A 70 7.158 1.646 5.862 1.00 9.76 H new ATOM 0 HG21 VAL A 70 8.784 -1.085 5.800 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.633 -0.662 4.510 1.00 8.54 H new ATOM 0 HG23 VAL A 70 9.331 -1.012 4.108 1.00 8.54 H new ATOM 1131 N LEU A 71 11.033 1.130 2.705 1.00 12.71 N ATOM 1132 CA LEU A 71 11.970 0.515 1.817 1.00 16.06 C ATOM 1133 C LEU A 71 12.293 -0.869 2.265 1.00 18.09 C ATOM 1134 O LEU A 71 12.790 -1.076 3.371 1.00 19.26 O ATOM 1135 CB LEU A 71 13.222 1.395 1.672 1.00 17.10 C ATOM 1136 CG LEU A 71 14.338 0.871 0.752 1.00 19.37 C ATOM 1137 CD1 LEU A 71 14.028 1.054 -0.743 1.00 19.57 C ATOM 1138 CD2 LEU A 71 15.596 1.631 1.203 1.00 17.51 C ATOM 0 H LEU A 71 11.506 1.692 3.412 1.00 12.71 H new ATOM 0 HA LEU A 71 11.521 0.427 0.828 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.909 2.372 1.303 1.00 17.10 H new ATOM 0 HB3 LEU A 71 13.645 1.549 2.665 1.00 17.10 H new ATOM 0 HG LEU A 71 14.461 -0.208 0.843 1.00 19.37 H new ATOM 0 HD11 LEU A 71 14.855 0.664 -1.336 1.00 19.57 H new ATOM 0 HD12 LEU A 71 13.115 0.514 -0.994 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.894 2.114 -0.960 1.00 19.57 H new ATOM 0 HD21 LEU A 71 16.447 1.318 0.597 1.00 17.51 H new ATOM 0 HD22 LEU A 71 15.437 2.702 1.080 1.00 17.51 H new ATOM 0 HD23 LEU A 71 15.797 1.412 2.252 1.00 17.51 H new ATOM 1150 N ARG A 72 11.996 -1.838 1.381 1.00 21.47 N ATOM 1151 CA ARG A 72 12.457 -3.189 1.481 1.00 25.83 C ATOM 1152 C ARG A 72 13.660 -3.421 0.634 1.00 27.74 C ATOM 1153 O ARG A 72 13.786 -2.865 -0.456 1.00 30.65 O ATOM 1154 CB ARG A 72 11.330 -4.129 1.020 1.00 28.49 C ATOM 1155 CG ARG A 72 11.826 -5.477 0.494 1.00 31.79 C ATOM 1156 CD ARG A 72 10.736 -6.549 0.417 1.00 34.05 C ATOM 1157 NE ARG A 72 9.853 -6.044 -0.672 1.00 35.08 N ATOM 1158 CZ ARG A 72 9.012 -6.887 -1.338 1.00 34.67 C ATOM 1159 NH1 ARG A 72 8.762 -8.150 -0.884 1.00 35.02 N ATOM 1160 NH2 ARG A 72 8.447 -6.572 -2.540 1.00 34.97 N ATOM 0 H ARG A 72 11.410 -1.674 0.562 1.00 21.47 H new ATOM 0 HA ARG A 72 12.730 -3.385 2.518 1.00 25.83 H new ATOM 0 HB2 ARG A 72 10.651 -4.303 1.855 1.00 28.49 H new ATOM 0 HB3 ARG A 72 10.754 -3.634 0.238 1.00 28.49 H new ATOM 0 HG2 ARG A 72 12.253 -5.334 -0.499 1.00 31.79 H new ATOM 0 HG3 ARG A 72 12.629 -5.835 1.138 1.00 31.79 H new ATOM 0 HD2 ARG A 72 11.149 -7.530 0.181 1.00 34.05 H new ATOM 0 HD3 ARG A 72 10.199 -6.648 1.360 1.00 34.05 H new ATOM 0 HE ARG A 72 9.878 -5.056 -0.923 1.00 35.08 H new ATOM 0 HH11 ARG A 72 9.208 -8.482 -0.029 1.00 35.02 H new ATOM 0 HH12 ARG A 72 8.129 -8.761 -1.400 1.00 35.02 H new ATOM 0 HH21 ARG A 72 8.648 -5.673 -2.978 1.00 34.97 H new ATOM 0 HH22 ARG A 72 7.824 -7.236 -3.000 1.00 34.97 H new ATOM 1174 N LEU A 73 14.684 -4.095 1.186 1.00 28.93 N ATOM 1175 CA LEU A 73 15.811 -4.512 0.409 1.00 30.76 C ATOM 1176 C LEU A 73 15.652 -5.911 -0.076 1.00 32.18 C ATOM 1177 O LEU A 73 14.718 -6.610 0.315 1.00 32.31 O ATOM 1178 CB LEU A 73 16.981 -4.144 1.338 1.00 30.53 C ATOM 1179 CG LEU A 73 17.302 -2.672 1.646 1.00 30.16 C ATOM 1180 CD1 LEU A 73 18.389 -2.534 2.725 1.00 29.11 C ATOM 1181 CD2 LEU A 73 17.748 -1.869 0.413 1.00 29.57 C ATOM 0 H LEU A 73 14.732 -4.352 2.172 1.00 28.93 H new ATOM 0 HA LEU A 73 15.968 -4.031 -0.556 1.00 30.76 H new ATOM 0 HB2 LEU A 73 16.802 -4.640 2.292 1.00 30.53 H new ATOM 0 HB3 LEU A 73 17.881 -4.587 0.912 1.00 30.53 H new ATOM 0 HG LEU A 73 16.359 -2.259 2.005 1.00 30.16 H new ATOM 0 HD11 LEU A 73 18.585 -1.478 2.911 1.00 29.11 H new ATOM 0 HD12 LEU A 73 18.050 -3.008 3.646 1.00 29.11 H new ATOM 0 HD13 LEU A 73 19.304 -3.018 2.383 1.00 29.11 H new ATOM 0 HD21 LEU A 73 17.957 -0.840 0.705 1.00 29.57 H new ATOM 0 HD22 LEU A 73 18.648 -2.317 -0.007 1.00 29.57 H new ATOM 0 HD23 LEU A 73 16.955 -1.880 -0.334 1.00 29.57 H new ATOM 1193 N ARG A 74 16.542 -6.470 -0.915 1.00 33.82 N ATOM 1194 CA ARG A 74 16.545 -7.881 -1.149 1.00 35.33 C ATOM 1195 C ARG A 74 17.108 -8.642 0.002 1.00 36.22 C ATOM 1196 O ARG A 74 17.840 -8.151 0.860 1.00 36.70 O ATOM 1197 CB ARG A 74 17.318 -8.233 -2.431 1.00 36.91 C ATOM 1198 CG ARG A 74 16.464 -7.724 -3.593 1.00 38.62 C ATOM 1199 CD ARG A 74 15.363 -8.608 -4.182 1.00 39.75 C ATOM 1200 NE ARG A 74 14.802 -7.989 -5.416 1.00 41.13 N ATOM 1201 CZ ARG A 74 14.067 -8.866 -6.161 1.00 41.91 C ATOM 1202 NH1 ARG A 74 13.841 -10.179 -5.863 1.00 42.75 N ATOM 1203 NH2 ARG A 74 13.393 -8.374 -7.241 1.00 41.93 N ATOM 0 H ARG A 74 17.254 -5.950 -1.428 1.00 33.82 H new ATOM 0 HA ARG A 74 15.502 -8.174 -1.270 1.00 35.33 H new ATOM 0 HB2 ARG A 74 18.301 -7.763 -2.435 1.00 36.91 H new ATOM 0 HB3 ARG A 74 17.478 -9.308 -2.507 1.00 36.91 H new ATOM 0 HG2 ARG A 74 15.994 -6.796 -3.267 1.00 38.62 H new ATOM 0 HG3 ARG A 74 17.143 -7.469 -4.406 1.00 38.62 H new ATOM 0 HD2 ARG A 74 15.765 -9.594 -4.413 1.00 39.75 H new ATOM 0 HD3 ARG A 74 14.571 -8.751 -3.447 1.00 39.75 H new ATOM 0 HE ARG A 74 14.951 -7.014 -5.676 1.00 41.13 H new ATOM 0 HH11 ARG A 74 14.238 -10.585 -5.016 1.00 42.75 H new ATOM 0 HH12 ARG A 74 13.275 -10.754 -6.487 1.00 42.75 H new ATOM 0 HH21 ARG A 74 13.449 -7.381 -7.468 1.00 41.93 H new ATOM 0 HH22 ARG A 74 12.834 -8.999 -7.821 1.00 41.93 H new ATOM 1217 N GLY A 75 16.793 -9.943 0.127 1.00 36.31 N ATOM 1218 CA GLY A 75 17.255 -10.919 1.065 1.00 36.07 C ATOM 1219 C GLY A 75 16.285 -12.034 1.256 1.00 36.16 C ATOM 1220 O GLY A 75 16.515 -13.104 0.695 1.00 36.26 O ATOM 0 H GLY A 75 16.124 -10.362 -0.519 1.00 36.31 H new ATOM 0 HA2 GLY A 75 18.207 -11.325 0.722 1.00 36.07 H new ATOM 0 HA3 GLY A 75 17.441 -10.436 2.024 1.00 36.07 H new ATOM 1224 N GLY A 76 15.274 -11.843 2.123 1.00 36.05 N ATOM 1225 CA GLY A 76 14.226 -12.786 2.360 1.00 36.19 C ATOM 1226 C GLY A 76 12.905 -12.052 2.541 1.00 36.20 C ATOM 1227 O GLY A 76 12.086 -12.071 1.584 1.00 36.13 O ATOM 1228 OXT GLY A 76 12.719 -11.445 3.629 1.00 36.27 O ATOM 0 H GLY A 76 15.184 -10.995 2.682 1.00 36.05 H new ATOM 0 HA2 GLY A 76 14.155 -13.482 1.524 1.00 36.19 H new ATOM 0 HA3 GLY A 76 14.449 -13.377 3.249 1.00 36.19 H new TER 1232 GLY A 76