USER MOD reduce.3.24.130724 H: found=0, std=0, add=406, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 407 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 49 THR OG1 : rot 92:sc= 0.936 USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= 1.14 USER MOD Set 2.1: A 3 TYR OH : rot 165:sc= 0.00534 USER MOD Set 2.2: A 45 TYR OH : rot -152:sc= 1.95 USER MOD Set 3.1: A 14 TYR OH : rot -59:sc= -0.86! USER MOD Set 3.2: A 16 THR OG1 : rot -90:sc= 1.22! USER MOD Single : A 7 ASN : amide:sc= -0.28 K(o=-0.28,f=-3.7!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.137 X(o=-0.14,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.0511 K(o=-0.051,f=-1.6!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -170:sc= -0.613 USER MOD Single : A 28 ASN : amide:sc= -0.202 K(o=-0.2,f=-2.4!) USER MOD Single : A 32 GLN : amide:sc= -0.309 K(o=-0.31,f=-2!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.212) USER MOD Single : A 40 GLN : amide:sc= -0.0247 K(o=-0.025,f=-1.6!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0534) USER MOD Single : A 53 THR OG1 : rot 180:sc= -2.4! USER MOD Single : A 55 GLN : amide:sc= -4.13! C(o=-4.1!,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 41 N TYR A 3 9.050 3.871 0.145 1.00 0.00 N ATOM 42 CA TYR A 3 8.470 2.937 -0.805 1.00 0.00 C ATOM 43 C TYR A 3 7.107 3.439 -1.258 1.00 0.00 C ATOM 44 O TYR A 3 6.405 4.108 -0.505 1.00 0.00 O ATOM 45 CB TYR A 3 8.349 1.551 -0.168 1.00 0.00 C ATOM 46 CG TYR A 3 9.673 0.834 0.020 1.00 0.00 C ATOM 47 CD1 TYR A 3 10.876 1.407 -0.382 1.00 0.00 C ATOM 48 CD2 TYR A 3 9.716 -0.423 0.611 1.00 0.00 C ATOM 49 CE1 TYR A 3 12.078 0.750 -0.202 1.00 0.00 C ATOM 50 CE2 TYR A 3 10.913 -1.087 0.793 1.00 0.00 C ATOM 51 CZ TYR A 3 12.091 -0.496 0.386 1.00 0.00 C ATOM 52 OH TYR A 3 13.286 -1.155 0.570 1.00 0.00 O ATOM 0 HA TYR A 3 9.120 2.861 -1.677 1.00 0.00 H new ATOM 0 HB2 TYR A 3 7.862 1.651 0.802 1.00 0.00 H new ATOM 0 HB3 TYR A 3 7.700 0.934 -0.789 1.00 0.00 H new ATOM 0 HD1 TYR A 3 10.870 2.384 -0.843 1.00 0.00 H new ATOM 0 HD2 TYR A 3 8.797 -0.889 0.934 1.00 0.00 H new ATOM 0 HE1 TYR A 3 13.002 1.210 -0.520 1.00 0.00 H new ATOM 0 HE2 TYR A 3 10.927 -2.065 1.252 1.00 0.00 H new ATOM 0 HH TYR A 3 13.158 -1.895 1.200 1.00 0.00 H new ATOM 62 N LEU A 4 6.732 3.116 -2.488 1.00 0.00 N ATOM 63 CA LEU A 4 5.451 3.551 -3.023 1.00 0.00 C ATOM 64 C LEU A 4 4.513 2.370 -3.148 1.00 0.00 C ATOM 65 O LEU A 4 4.915 1.299 -3.604 1.00 0.00 O ATOM 66 CB LEU A 4 5.648 4.232 -4.385 1.00 0.00 C ATOM 67 CG LEU A 4 4.370 4.688 -5.106 1.00 0.00 C ATOM 68 CD1 LEU A 4 3.767 3.541 -5.905 1.00 0.00 C ATOM 69 CD2 LEU A 4 3.353 5.248 -4.122 1.00 0.00 C ATOM 0 H LEU A 4 7.294 2.557 -3.131 1.00 0.00 H new ATOM 0 HA LEU A 4 5.008 4.274 -2.338 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.291 5.101 -4.244 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.183 3.543 -5.039 1.00 0.00 H new ATOM 0 HG LEU A 4 4.642 5.486 -5.797 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.863 3.884 -6.408 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.487 3.197 -6.647 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.519 2.720 -5.232 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.460 5.562 -4.662 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.087 4.479 -3.397 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.783 6.104 -3.602 1.00 0.00 H new ATOM 81 N VAL A 5 3.262 2.551 -2.741 1.00 0.00 N ATOM 82 CA VAL A 5 2.305 1.467 -2.824 1.00 0.00 C ATOM 83 C VAL A 5 1.166 1.797 -3.771 1.00 0.00 C ATOM 84 O VAL A 5 0.765 2.950 -3.889 1.00 0.00 O ATOM 85 CB VAL A 5 1.721 1.081 -1.445 1.00 0.00 C ATOM 86 CG1 VAL A 5 0.586 1.985 -1.020 1.00 0.00 C ATOM 87 CG2 VAL A 5 1.232 -0.339 -1.492 1.00 0.00 C ATOM 0 H VAL A 5 2.896 3.423 -2.358 1.00 0.00 H new ATOM 0 HA VAL A 5 2.862 0.614 -3.211 1.00 0.00 H new ATOM 0 HB VAL A 5 2.519 1.193 -0.711 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.214 1.668 -0.046 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.944 3.013 -0.956 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.219 1.927 -1.752 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.820 -0.614 -0.521 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.459 -0.432 -2.254 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.063 -1.002 -1.735 1.00 0.00 H new ATOM 97 N VAL A 6 0.644 0.772 -4.429 1.00 0.00 N ATOM 98 CA VAL A 6 -0.462 0.936 -5.345 1.00 0.00 C ATOM 99 C VAL A 6 -1.479 -0.183 -5.154 1.00 0.00 C ATOM 100 O VAL A 6 -1.206 -1.352 -5.413 1.00 0.00 O ATOM 101 CB VAL A 6 0.033 0.968 -6.809 1.00 0.00 C ATOM 102 CG1 VAL A 6 1.220 1.908 -6.950 1.00 0.00 C ATOM 103 CG2 VAL A 6 0.414 -0.425 -7.278 1.00 0.00 C ATOM 0 H VAL A 6 0.976 -0.188 -4.340 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.944 1.889 -5.128 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.782 1.334 -7.434 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.555 1.918 -7.987 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.924 2.915 -6.655 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.033 1.566 -6.309 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.760 -0.379 -8.311 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.211 -0.817 -6.646 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.455 -1.080 -7.215 1.00 0.00 H new ATOM 113 N ASN A 7 -2.652 0.195 -4.685 1.00 0.00 N ATOM 114 CA ASN A 7 -3.724 -0.762 -4.434 1.00 0.00 C ATOM 115 C ASN A 7 -4.587 -0.974 -5.677 1.00 0.00 C ATOM 116 O ASN A 7 -5.075 -0.010 -6.267 1.00 0.00 O ATOM 117 CB ASN A 7 -4.579 -0.277 -3.250 1.00 0.00 C ATOM 118 CG ASN A 7 -6.075 -0.460 -3.459 1.00 0.00 C ATOM 119 OD1 ASN A 7 -6.824 0.513 -3.531 1.00 0.00 O ATOM 120 ND2 ASN A 7 -6.516 -1.709 -3.555 1.00 0.00 N ATOM 0 H ASN A 7 -2.892 1.162 -4.468 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.278 -1.725 -4.184 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.278 -0.816 -2.352 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.373 0.778 -3.073 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.510 -1.890 -3.694 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.860 -2.488 -3.490 1.00 0.00 H new ATOM 127 N LYS A 8 -4.795 -2.235 -6.071 1.00 0.00 N ATOM 128 CA LYS A 8 -5.626 -2.513 -7.239 1.00 0.00 C ATOM 129 C LYS A 8 -6.553 -3.703 -6.989 1.00 0.00 C ATOM 130 O LYS A 8 -6.104 -4.833 -6.811 1.00 0.00 O ATOM 131 CB LYS A 8 -4.749 -2.762 -8.470 1.00 0.00 C ATOM 132 CG LYS A 8 -5.532 -3.133 -9.721 1.00 0.00 C ATOM 133 CD LYS A 8 -6.090 -1.903 -10.409 1.00 0.00 C ATOM 134 CE LYS A 8 -5.734 -1.871 -11.893 1.00 0.00 C ATOM 135 NZ LYS A 8 -5.072 -0.594 -12.273 1.00 0.00 N ATOM 0 H LYS A 8 -4.409 -3.058 -5.609 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.250 -1.639 -7.425 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.162 -1.866 -8.673 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.043 -3.561 -8.245 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.884 -3.675 -10.410 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.348 -3.805 -9.455 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.174 -1.883 -10.295 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.702 -1.008 -9.923 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.074 -2.707 -12.127 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.638 -2.003 -12.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.845 -0.609 -13.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.711 0.201 -12.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.196 -0.480 -11.724 1.00 0.00 H new ATOM 149 N GLY A 9 -7.850 -3.438 -6.979 1.00 0.00 N ATOM 150 CA GLY A 9 -8.823 -4.490 -6.753 1.00 0.00 C ATOM 151 C GLY A 9 -9.884 -4.541 -7.839 1.00 0.00 C ATOM 152 O GLY A 9 -9.568 -4.735 -9.014 1.00 0.00 O ATOM 0 H GLY A 9 -8.249 -2.511 -7.124 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.310 -5.451 -6.704 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.303 -4.336 -5.787 1.00 0.00 H new ATOM 156 N GLN A 10 -11.137 -4.377 -7.442 1.00 0.00 N ATOM 157 CA GLN A 10 -12.248 -4.410 -8.396 1.00 0.00 C ATOM 158 C GLN A 10 -13.025 -3.094 -8.403 1.00 0.00 C ATOM 159 O GLN A 10 -13.585 -2.705 -9.420 1.00 0.00 O ATOM 160 CB GLN A 10 -13.189 -5.572 -8.067 1.00 0.00 C ATOM 161 CG GLN A 10 -13.274 -6.617 -9.167 1.00 0.00 C ATOM 162 CD GLN A 10 -14.031 -7.857 -8.736 1.00 0.00 C ATOM 163 OE1 GLN A 10 -15.001 -8.259 -9.375 1.00 0.00 O ATOM 164 NE2 GLN A 10 -13.592 -8.471 -7.643 1.00 0.00 N ATOM 0 H GLN A 10 -11.414 -4.220 -6.473 1.00 0.00 H new ATOM 0 HA GLN A 10 -11.827 -4.554 -9.391 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -12.853 -6.051 -7.147 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -14.187 -5.177 -7.875 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.763 -6.182 -10.039 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.267 -6.899 -9.474 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -12.783 -8.104 -7.142 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -14.064 -9.310 -7.305 1.00 0.00 H new ATOM 173 N ASN A 11 -13.054 -2.416 -7.256 1.00 0.00 N ATOM 174 CA ASN A 11 -13.775 -1.151 -7.146 1.00 0.00 C ATOM 175 C ASN A 11 -13.069 -0.196 -6.191 1.00 0.00 C ATOM 176 O ASN A 11 -13.702 0.450 -5.357 1.00 0.00 O ATOM 177 CB ASN A 11 -15.201 -1.409 -6.663 1.00 0.00 C ATOM 178 CG ASN A 11 -16.160 -0.306 -7.070 1.00 0.00 C ATOM 179 OD1 ASN A 11 -15.765 0.664 -7.714 1.00 0.00 O ATOM 180 ND2 ASN A 11 -17.423 -0.452 -6.690 1.00 0.00 N ATOM 0 H ASN A 11 -12.591 -2.718 -6.399 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.802 -0.687 -8.132 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.552 -2.359 -7.067 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.202 -1.505 -5.577 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -18.114 0.259 -6.931 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -17.703 -1.275 -6.157 1.00 0.00 H new ATOM 187 N ALA A 12 -11.742 -0.114 -6.303 1.00 0.00 N ATOM 188 CA ALA A 12 -10.961 0.766 -5.442 1.00 0.00 C ATOM 189 C ALA A 12 -9.477 0.728 -5.801 1.00 0.00 C ATOM 190 O ALA A 12 -8.855 -0.335 -5.807 1.00 0.00 O ATOM 191 CB ALA A 12 -11.159 0.378 -3.985 1.00 0.00 C ATOM 0 H ALA A 12 -11.191 -0.644 -6.978 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.314 1.786 -5.595 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.572 1.041 -3.349 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.214 0.466 -3.725 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -10.833 -0.651 -3.835 1.00 0.00 H new ATOM 197 N PHE A 13 -8.916 1.898 -6.100 1.00 0.00 N ATOM 198 CA PHE A 13 -7.504 1.996 -6.453 1.00 0.00 C ATOM 199 C PHE A 13 -6.858 3.191 -5.763 1.00 0.00 C ATOM 200 O PHE A 13 -7.205 4.339 -6.023 1.00 0.00 O ATOM 201 CB PHE A 13 -7.341 2.121 -7.971 1.00 0.00 C ATOM 202 CG PHE A 13 -8.328 1.300 -8.753 1.00 0.00 C ATOM 203 CD1 PHE A 13 -8.452 -0.060 -8.531 1.00 0.00 C ATOM 204 CD2 PHE A 13 -9.134 1.895 -9.713 1.00 0.00 C ATOM 205 CE1 PHE A 13 -9.364 -0.813 -9.251 1.00 0.00 C ATOM 206 CE2 PHE A 13 -10.045 1.147 -10.434 1.00 0.00 C ATOM 207 CZ PHE A 13 -10.161 -0.210 -10.203 1.00 0.00 C ATOM 0 H PHE A 13 -9.416 2.787 -6.105 1.00 0.00 H new ATOM 0 HA PHE A 13 -7.006 1.087 -6.116 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.447 3.168 -8.254 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.331 1.818 -8.246 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.831 -0.539 -7.789 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.048 2.955 -9.899 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.452 -1.874 -9.067 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.666 1.623 -11.178 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.872 -0.797 -10.765 1.00 0.00 H new ATOM 217 N TYR A 14 -5.910 2.907 -4.875 1.00 0.00 N ATOM 218 CA TYR A 14 -5.210 3.952 -4.139 1.00 0.00 C ATOM 219 C TYR A 14 -3.715 3.631 -4.050 1.00 0.00 C ATOM 220 O TYR A 14 -3.338 2.493 -3.779 1.00 0.00 O ATOM 221 CB TYR A 14 -5.836 4.100 -2.744 1.00 0.00 C ATOM 222 CG TYR A 14 -4.840 4.188 -1.612 1.00 0.00 C ATOM 223 CD1 TYR A 14 -4.279 5.405 -1.251 1.00 0.00 C ATOM 224 CD2 TYR A 14 -4.458 3.054 -0.905 1.00 0.00 C ATOM 225 CE1 TYR A 14 -3.371 5.491 -0.216 1.00 0.00 C ATOM 226 CE2 TYR A 14 -3.551 3.136 0.125 1.00 0.00 C ATOM 227 CZ TYR A 14 -3.009 4.352 0.468 1.00 0.00 C ATOM 228 OH TYR A 14 -2.110 4.432 1.505 1.00 0.00 O ATOM 0 H TYR A 14 -5.609 1.959 -4.648 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.311 4.901 -4.666 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.458 4.995 -2.733 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.496 3.251 -2.565 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.558 6.299 -1.789 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.879 2.095 -1.168 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.947 6.446 0.056 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.264 2.245 0.665 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.265 4.805 1.177 1.00 0.00 H new ATOM 238 N GLU A 15 -2.865 4.629 -4.280 1.00 0.00 N ATOM 239 CA GLU A 15 -1.425 4.415 -4.223 1.00 0.00 C ATOM 240 C GLU A 15 -0.709 5.569 -3.517 1.00 0.00 C ATOM 241 O GLU A 15 -0.848 6.730 -3.902 1.00 0.00 O ATOM 242 CB GLU A 15 -0.867 4.207 -5.641 1.00 0.00 C ATOM 243 CG GLU A 15 0.226 5.180 -6.041 1.00 0.00 C ATOM 244 CD GLU A 15 0.450 5.234 -7.540 1.00 0.00 C ATOM 245 OE1 GLU A 15 -0.493 4.913 -8.293 1.00 0.00 O ATOM 246 OE2 GLU A 15 1.570 5.593 -7.960 1.00 0.00 O ATOM 0 H GLU A 15 -3.146 5.583 -4.505 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.240 3.516 -3.636 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.477 3.192 -5.718 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.687 4.289 -6.355 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.032 6.176 -5.681 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.156 4.895 -5.550 1.00 0.00 H new ATOM 253 N THR A 16 0.064 5.237 -2.489 1.00 0.00 N ATOM 254 CA THR A 16 0.811 6.233 -1.745 1.00 0.00 C ATOM 255 C THR A 16 2.208 5.744 -1.373 1.00 0.00 C ATOM 256 O THR A 16 2.443 4.550 -1.185 1.00 0.00 O ATOM 257 CB THR A 16 0.052 6.645 -0.492 1.00 0.00 C ATOM 258 OG1 THR A 16 -0.649 5.547 0.051 1.00 0.00 O ATOM 259 CG2 THR A 16 -0.939 7.750 -0.756 1.00 0.00 C ATOM 0 H THR A 16 0.187 4.281 -2.154 1.00 0.00 H new ATOM 0 HA THR A 16 0.927 7.099 -2.397 1.00 0.00 H new ATOM 0 HB THR A 16 0.802 7.007 0.211 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.548 5.509 -0.337 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.453 8.006 0.170 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.414 8.627 -1.134 1.00 0.00 H new ATOM 0 HG23 THR A 16 -1.667 7.417 -1.495 1.00 0.00 H new ATOM 267 N LEU A 17 3.113 6.699 -1.252 1.00 0.00 N ATOM 268 CA LEU A 17 4.503 6.452 -0.876 1.00 0.00 C ATOM 269 C LEU A 17 4.813 7.181 0.437 1.00 0.00 C ATOM 270 O LEU A 17 4.595 8.387 0.552 1.00 0.00 O ATOM 271 CB LEU A 17 5.439 6.908 -2.019 1.00 0.00 C ATOM 272 CG LEU A 17 6.742 7.632 -1.631 1.00 0.00 C ATOM 273 CD1 LEU A 17 6.451 9.044 -1.157 1.00 0.00 C ATOM 274 CD2 LEU A 17 7.514 6.852 -0.572 1.00 0.00 C ATOM 0 H LEU A 17 2.905 7.684 -1.414 1.00 0.00 H new ATOM 0 HA LEU A 17 4.666 5.386 -0.717 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.706 6.029 -2.605 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.871 7.568 -2.675 1.00 0.00 H new ATOM 0 HG LEU A 17 7.369 7.692 -2.521 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.385 9.537 -0.888 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.963 9.602 -1.956 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.796 9.008 -0.286 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.428 7.389 -0.319 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.898 6.744 0.321 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.768 5.865 -0.960 1.00 0.00 H new ATOM 286 N THR A 18 5.300 6.441 1.434 1.00 0.00 N ATOM 287 CA THR A 18 5.617 7.032 2.735 1.00 0.00 C ATOM 288 C THR A 18 6.930 6.490 3.301 1.00 0.00 C ATOM 289 O THR A 18 7.326 5.359 3.011 1.00 0.00 O ATOM 290 CB THR A 18 4.466 6.786 3.722 1.00 0.00 C ATOM 291 OG1 THR A 18 4.368 7.854 4.649 1.00 0.00 O ATOM 292 CG2 THR A 18 4.600 5.503 4.520 1.00 0.00 C ATOM 0 H THR A 18 5.482 5.440 1.367 1.00 0.00 H new ATOM 0 HA THR A 18 5.742 8.105 2.590 1.00 0.00 H new ATOM 0 HB THR A 18 3.575 6.708 3.099 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.629 7.682 5.269 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.749 5.403 5.193 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.626 4.652 3.839 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.521 5.531 5.102 1.00 0.00 H new ATOM 300 N LYS A 19 7.592 7.302 4.127 1.00 0.00 N ATOM 301 CA LYS A 19 8.848 6.902 4.755 1.00 0.00 C ATOM 302 C LYS A 19 8.583 5.881 5.853 1.00 0.00 C ATOM 303 O LYS A 19 7.842 6.149 6.800 1.00 0.00 O ATOM 304 CB LYS A 19 9.573 8.121 5.334 1.00 0.00 C ATOM 305 CG LYS A 19 10.847 7.774 6.091 1.00 0.00 C ATOM 306 CD LYS A 19 11.970 7.389 5.141 1.00 0.00 C ATOM 307 CE LYS A 19 12.840 8.585 4.796 1.00 0.00 C ATOM 308 NZ LYS A 19 13.940 8.771 5.781 1.00 0.00 N ATOM 0 H LYS A 19 7.278 8.240 4.375 1.00 0.00 H new ATOM 0 HA LYS A 19 9.485 6.449 3.995 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.819 8.806 4.522 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.896 8.651 6.004 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.156 8.627 6.696 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.651 6.951 6.778 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.583 6.611 5.596 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.548 6.969 4.228 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.263 8.452 3.800 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.225 9.484 4.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.512 9.597 5.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.537 8.923 6.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.542 7.923 5.794 1.00 0.00 H new ATOM 322 N ALA A 20 9.175 4.703 5.709 1.00 0.00 N ATOM 323 CA ALA A 20 8.982 3.635 6.678 1.00 0.00 C ATOM 324 C ALA A 20 10.290 3.186 7.321 1.00 0.00 C ATOM 325 O ALA A 20 10.352 2.134 7.952 1.00 0.00 O ATOM 326 CB ALA A 20 8.301 2.471 6.001 1.00 0.00 C ATOM 0 H ALA A 20 9.791 4.464 4.932 1.00 0.00 H new ATOM 0 HA ALA A 20 8.356 4.020 7.483 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.153 1.667 6.722 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.335 2.791 5.611 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.923 2.113 5.180 1.00 0.00 H new ATOM 332 N VAL A 21 11.326 3.991 7.161 1.00 0.00 N ATOM 333 CA VAL A 21 12.633 3.684 7.738 1.00 0.00 C ATOM 334 C VAL A 21 13.296 2.474 7.078 1.00 0.00 C ATOM 335 O VAL A 21 14.302 2.617 6.383 1.00 0.00 O ATOM 336 CB VAL A 21 12.527 3.429 9.254 1.00 0.00 C ATOM 337 CG1 VAL A 21 13.912 3.324 9.877 1.00 0.00 C ATOM 338 CG2 VAL A 21 11.716 4.527 9.925 1.00 0.00 C ATOM 0 H VAL A 21 11.292 4.865 6.636 1.00 0.00 H new ATOM 0 HA VAL A 21 13.255 4.560 7.553 1.00 0.00 H new ATOM 0 HB VAL A 21 12.011 2.481 9.408 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.817 3.144 10.948 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.456 2.499 9.417 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.456 4.254 9.713 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.652 4.330 10.995 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.201 5.489 9.762 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.713 4.550 9.500 1.00 0.00 H new ATOM 348 N ASP A 22 12.748 1.280 7.312 1.00 0.00 N ATOM 349 CA ASP A 22 13.315 0.060 6.753 1.00 0.00 C ATOM 350 C ASP A 22 12.342 -0.630 5.799 1.00 0.00 C ATOM 351 O ASP A 22 11.389 -0.024 5.311 1.00 0.00 O ATOM 352 CB ASP A 22 13.714 -0.891 7.883 1.00 0.00 C ATOM 353 CG ASP A 22 15.057 -1.552 7.636 1.00 0.00 C ATOM 354 OD1 ASP A 22 16.093 -0.890 7.855 1.00 0.00 O ATOM 355 OD2 ASP A 22 15.071 -2.731 7.223 1.00 0.00 O ATOM 0 H ASP A 22 11.915 1.136 7.883 1.00 0.00 H new ATOM 0 HA ASP A 22 14.200 0.333 6.178 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.751 -0.339 8.822 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.949 -1.659 7.995 1.00 0.00 H new ATOM 360 N ALA A 23 12.601 -1.906 5.537 1.00 0.00 N ATOM 361 CA ALA A 23 11.770 -2.699 4.637 1.00 0.00 C ATOM 362 C ALA A 23 10.572 -3.304 5.360 1.00 0.00 C ATOM 363 O ALA A 23 9.439 -2.871 5.162 1.00 0.00 O ATOM 364 CB ALA A 23 12.601 -3.795 3.986 1.00 0.00 C ATOM 0 H ALA A 23 13.387 -2.417 5.939 1.00 0.00 H new ATOM 0 HA ALA A 23 11.386 -2.032 3.865 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.971 -4.380 3.317 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.415 -3.345 3.417 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.014 -4.445 4.757 1.00 0.00 H new ATOM 370 N GLU A 24 10.826 -4.303 6.203 1.00 0.00 N ATOM 371 CA GLU A 24 9.752 -4.953 6.953 1.00 0.00 C ATOM 372 C GLU A 24 8.993 -3.931 7.790 1.00 0.00 C ATOM 373 O GLU A 24 7.834 -4.136 8.144 1.00 0.00 O ATOM 374 CB GLU A 24 10.297 -6.057 7.851 1.00 0.00 C ATOM 375 CG GLU A 24 11.182 -7.058 7.126 1.00 0.00 C ATOM 376 CD GLU A 24 12.053 -7.861 8.076 1.00 0.00 C ATOM 377 OE1 GLU A 24 12.401 -7.332 9.150 1.00 0.00 O ATOM 378 OE2 GLU A 24 12.386 -9.017 7.740 1.00 0.00 O ATOM 0 H GLU A 24 11.757 -4.678 6.383 1.00 0.00 H new ATOM 0 HA GLU A 24 9.069 -5.403 6.233 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.866 -5.604 8.663 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.461 -6.588 8.306 1.00 0.00 H new ATOM 0 HG2 GLU A 24 10.557 -7.739 6.548 1.00 0.00 H new ATOM 0 HG3 GLU A 24 11.817 -6.529 6.416 1.00 0.00 H new ATOM 385 N THR A 25 9.652 -2.814 8.060 1.00 0.00 N ATOM 386 CA THR A 25 9.050 -1.726 8.804 1.00 0.00 C ATOM 387 C THR A 25 8.051 -1.057 7.889 1.00 0.00 C ATOM 388 O THR A 25 6.957 -0.682 8.300 1.00 0.00 O ATOM 389 CB THR A 25 10.111 -0.726 9.265 1.00 0.00 C ATOM 390 OG1 THR A 25 11.311 -1.395 9.612 1.00 0.00 O ATOM 391 CG2 THR A 25 9.681 0.095 10.462 1.00 0.00 C ATOM 0 H THR A 25 10.614 -2.640 7.770 1.00 0.00 H new ATOM 0 HA THR A 25 8.559 -2.105 9.700 1.00 0.00 H new ATOM 0 HB THR A 25 10.262 -0.054 8.420 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.921 -0.766 10.051 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.480 0.784 10.737 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.784 0.661 10.212 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.469 -0.568 11.301 1.00 0.00 H new ATOM 399 N ALA A 26 8.421 -0.981 6.616 1.00 0.00 N ATOM 400 CA ALA A 26 7.545 -0.439 5.605 1.00 0.00 C ATOM 401 C ALA A 26 6.543 -1.514 5.236 1.00 0.00 C ATOM 402 O ALA A 26 5.457 -1.240 4.738 1.00 0.00 O ATOM 403 CB ALA A 26 8.340 0.002 4.385 1.00 0.00 C ATOM 0 H ALA A 26 9.328 -1.292 6.266 1.00 0.00 H new ATOM 0 HA ALA A 26 7.027 0.441 5.987 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.661 0.407 3.635 1.00 0.00 H new ATOM 0 HB2 ALA A 26 9.058 0.768 4.676 1.00 0.00 H new ATOM 0 HB3 ALA A 26 8.872 -0.854 3.968 1.00 0.00 H new ATOM 409 N ARG A 27 6.920 -2.758 5.515 1.00 0.00 N ATOM 410 CA ARG A 27 6.059 -3.890 5.248 1.00 0.00 C ATOM 411 C ARG A 27 4.978 -3.968 6.305 1.00 0.00 C ATOM 412 O ARG A 27 3.820 -4.215 5.991 1.00 0.00 O ATOM 413 CB ARG A 27 6.875 -5.186 5.228 1.00 0.00 C ATOM 414 CG ARG A 27 6.162 -6.340 4.543 1.00 0.00 C ATOM 415 CD ARG A 27 6.382 -6.312 3.038 1.00 0.00 C ATOM 416 NE ARG A 27 6.493 -7.655 2.474 1.00 0.00 N ATOM 417 CZ ARG A 27 7.602 -8.390 2.523 1.00 0.00 C ATOM 418 NH1 ARG A 27 8.695 -7.918 3.107 1.00 0.00 N ATOM 419 NH2 ARG A 27 7.616 -9.602 1.984 1.00 0.00 N ATOM 0 H ARG A 27 7.821 -3.001 5.927 1.00 0.00 H new ATOM 0 HA ARG A 27 5.594 -3.760 4.271 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.822 -5.002 4.721 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.112 -5.473 6.253 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.524 -7.285 4.948 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.095 -6.289 4.757 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.555 -5.786 2.561 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.289 -5.749 2.815 1.00 0.00 H new ATOM 0 HE ARG A 27 5.673 -8.053 2.016 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.690 -6.986 3.522 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.541 -8.487 3.141 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.778 -9.969 1.533 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.465 -10.167 2.021 1.00 0.00 H new ATOM 433 N ASN A 28 5.367 -3.750 7.557 1.00 0.00 N ATOM 434 CA ASN A 28 4.426 -3.805 8.673 1.00 0.00 C ATOM 435 C ASN A 28 3.827 -2.436 8.991 1.00 0.00 C ATOM 436 O ASN A 28 2.619 -2.316 9.177 1.00 0.00 O ATOM 437 CB ASN A 28 5.118 -4.367 9.915 1.00 0.00 C ATOM 438 CG ASN A 28 4.207 -5.263 10.730 1.00 0.00 C ATOM 439 OD1 ASN A 28 3.194 -5.756 10.232 1.00 0.00 O ATOM 440 ND2 ASN A 28 4.561 -5.478 11.991 1.00 0.00 N ATOM 0 H ASN A 28 6.327 -3.534 7.826 1.00 0.00 H new ATOM 0 HA ASN A 28 3.609 -4.462 8.375 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.000 -4.930 9.612 1.00 0.00 H new ATOM 0 HB3 ASN A 28 5.465 -3.543 10.538 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.985 -6.072 12.588 1.00 0.00 H new ATOM 0 HD22 ASN A 28 5.409 -5.050 12.363 1.00 0.00 H new ATOM 447 N ALA A 29 4.670 -1.414 9.078 1.00 0.00 N ATOM 448 CA ALA A 29 4.202 -0.066 9.404 1.00 0.00 C ATOM 449 C ALA A 29 3.397 0.556 8.267 1.00 0.00 C ATOM 450 O ALA A 29 2.302 1.077 8.488 1.00 0.00 O ATOM 451 CB ALA A 29 5.378 0.830 9.760 1.00 0.00 C ATOM 0 H ALA A 29 5.676 -1.489 8.929 1.00 0.00 H new ATOM 0 HA ALA A 29 3.539 -0.155 10.265 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.015 1.829 10.000 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.902 0.417 10.622 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.062 0.886 8.913 1.00 0.00 H new ATOM 457 N PHE A 30 3.943 0.518 7.057 1.00 0.00 N ATOM 458 CA PHE A 30 3.267 1.100 5.902 1.00 0.00 C ATOM 459 C PHE A 30 1.974 0.357 5.582 1.00 0.00 C ATOM 460 O PHE A 30 0.930 0.979 5.398 1.00 0.00 O ATOM 461 CB PHE A 30 4.194 1.092 4.682 1.00 0.00 C ATOM 462 CG PHE A 30 3.874 2.115 3.622 1.00 0.00 C ATOM 463 CD1 PHE A 30 2.927 3.109 3.823 1.00 0.00 C ATOM 464 CD2 PHE A 30 4.539 2.068 2.408 1.00 0.00 C ATOM 465 CE1 PHE A 30 2.655 4.034 2.830 1.00 0.00 C ATOM 466 CE2 PHE A 30 4.272 2.986 1.415 1.00 0.00 C ATOM 467 CZ PHE A 30 3.329 3.971 1.626 1.00 0.00 C ATOM 0 H PHE A 30 4.847 0.093 6.850 1.00 0.00 H new ATOM 0 HA PHE A 30 3.012 2.130 6.150 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.217 1.254 5.023 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.162 0.101 4.229 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.397 3.161 4.763 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.279 1.300 2.237 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.916 4.804 2.996 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.800 2.934 0.474 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.118 4.692 0.850 1.00 0.00 H new ATOM 477 N ILE A 31 2.043 -0.971 5.507 1.00 0.00 N ATOM 478 CA ILE A 31 0.877 -1.770 5.199 1.00 0.00 C ATOM 479 C ILE A 31 -0.334 -1.396 6.050 1.00 0.00 C ATOM 480 O ILE A 31 -1.466 -1.448 5.575 1.00 0.00 O ATOM 481 CB ILE A 31 1.203 -3.252 5.371 1.00 0.00 C ATOM 482 CG1 ILE A 31 0.146 -4.111 4.717 1.00 0.00 C ATOM 483 CG2 ILE A 31 1.375 -3.620 6.825 1.00 0.00 C ATOM 484 CD1 ILE A 31 0.749 -5.246 3.936 1.00 0.00 C ATOM 0 H ILE A 31 2.897 -1.508 5.657 1.00 0.00 H new ATOM 0 HA ILE A 31 0.611 -1.567 4.162 1.00 0.00 H new ATOM 0 HB ILE A 31 2.155 -3.440 4.874 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.521 -4.510 5.481 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.462 -3.496 4.053 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.606 -4.682 6.907 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.190 -3.037 7.254 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.453 -3.407 7.366 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.046 -5.838 3.482 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.395 -4.847 3.154 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.335 -5.877 4.604 1.00 0.00 H new ATOM 496 N GLN A 32 -0.098 -1.015 7.300 1.00 0.00 N ATOM 497 CA GLN A 32 -1.192 -0.634 8.192 1.00 0.00 C ATOM 498 C GLN A 32 -1.881 0.624 7.689 1.00 0.00 C ATOM 499 O GLN A 32 -3.106 0.671 7.570 1.00 0.00 O ATOM 500 CB GLN A 32 -0.682 -0.398 9.614 1.00 0.00 C ATOM 501 CG GLN A 32 0.284 -1.460 10.099 1.00 0.00 C ATOM 502 CD GLN A 32 -0.191 -2.152 11.362 1.00 0.00 C ATOM 503 OE1 GLN A 32 -1.040 -1.633 12.086 1.00 0.00 O ATOM 504 NE2 GLN A 32 0.356 -3.332 11.633 1.00 0.00 N ATOM 0 H GLN A 32 0.831 -0.961 7.718 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.908 -1.456 8.205 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.191 0.574 9.658 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.533 -0.356 10.294 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.425 -2.203 9.314 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.256 -1.003 10.284 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.057 -3.726 11.005 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.075 -3.844 12.469 1.00 0.00 H new ATOM 513 N SER A 33 -1.084 1.638 7.392 1.00 0.00 N ATOM 514 CA SER A 33 -1.608 2.900 6.896 1.00 0.00 C ATOM 515 C SER A 33 -2.085 2.746 5.464 1.00 0.00 C ATOM 516 O SER A 33 -3.141 3.255 5.093 1.00 0.00 O ATOM 517 CB SER A 33 -0.544 3.997 6.984 1.00 0.00 C ATOM 518 OG SER A 33 -0.892 5.110 6.179 1.00 0.00 O ATOM 0 H SER A 33 -0.069 1.611 7.486 1.00 0.00 H new ATOM 0 HA SER A 33 -2.455 3.189 7.519 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.430 4.315 8.020 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.420 3.600 6.664 1.00 0.00 H new ATOM 0 HG SER A 33 -0.198 5.797 6.253 1.00 0.00 H new ATOM 524 N LEU A 34 -1.312 2.022 4.667 1.00 0.00 N ATOM 525 CA LEU A 34 -1.680 1.786 3.283 1.00 0.00 C ATOM 526 C LEU A 34 -2.991 1.023 3.249 1.00 0.00 C ATOM 527 O LEU A 34 -3.870 1.304 2.438 1.00 0.00 O ATOM 528 CB LEU A 34 -0.546 1.044 2.553 1.00 0.00 C ATOM 529 CG LEU A 34 -0.926 -0.074 1.569 1.00 0.00 C ATOM 530 CD1 LEU A 34 -1.412 -1.311 2.298 1.00 0.00 C ATOM 531 CD2 LEU A 34 -1.965 0.389 0.588 1.00 0.00 C ATOM 0 H LEU A 34 -0.433 1.592 4.954 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.825 2.730 2.758 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.039 1.784 2.007 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.111 0.613 3.309 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.023 -0.333 1.017 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.672 -2.082 1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.623 -1.681 2.953 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.290 -1.061 2.893 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.211 -0.426 -0.093 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.862 0.696 1.126 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.577 1.233 0.018 1.00 0.00 H new ATOM 543 N LYS A 35 -3.137 0.094 4.178 1.00 0.00 N ATOM 544 CA LYS A 35 -4.365 -0.666 4.283 1.00 0.00 C ATOM 545 C LYS A 35 -5.414 0.193 4.959 1.00 0.00 C ATOM 546 O LYS A 35 -6.607 0.068 4.695 1.00 0.00 O ATOM 547 CB LYS A 35 -4.140 -1.953 5.057 1.00 0.00 C ATOM 548 CG LYS A 35 -3.475 -3.030 4.216 1.00 0.00 C ATOM 549 CD LYS A 35 -4.063 -4.404 4.499 1.00 0.00 C ATOM 550 CE LYS A 35 -3.799 -4.841 5.933 1.00 0.00 C ATOM 551 NZ LYS A 35 -2.933 -6.051 5.994 1.00 0.00 N ATOM 0 H LYS A 35 -2.424 -0.149 4.865 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.708 -0.942 3.286 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.521 -1.745 5.930 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.097 -2.323 5.425 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.595 -2.793 3.159 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.404 -3.043 4.420 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.137 -4.386 4.315 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.634 -5.133 3.811 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.324 -4.026 6.479 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.747 -5.047 6.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.556 -6.160 6.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.493 -6.891 5.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.145 -5.948 5.323 1.00 0.00 H new ATOM 565 N ASP A 36 -4.952 1.102 5.810 1.00 0.00 N ATOM 566 CA ASP A 36 -5.859 2.014 6.485 1.00 0.00 C ATOM 567 C ASP A 36 -6.720 2.727 5.443 1.00 0.00 C ATOM 568 O ASP A 36 -7.847 3.136 5.723 1.00 0.00 O ATOM 569 CB ASP A 36 -5.082 3.036 7.317 1.00 0.00 C ATOM 570 CG ASP A 36 -5.963 3.756 8.317 1.00 0.00 C ATOM 571 OD1 ASP A 36 -6.901 3.123 8.847 1.00 0.00 O ATOM 572 OD2 ASP A 36 -5.716 4.954 8.572 1.00 0.00 O ATOM 0 H ASP A 36 -3.967 1.224 6.045 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.497 1.445 7.161 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.274 2.531 7.846 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.620 3.766 6.652 1.00 0.00 H new ATOM 577 N ASP A 37 -6.175 2.855 4.228 1.00 0.00 N ATOM 578 CA ASP A 37 -6.889 3.499 3.131 1.00 0.00 C ATOM 579 C ASP A 37 -7.639 2.464 2.293 1.00 0.00 C ATOM 580 O ASP A 37 -8.824 2.623 2.006 1.00 0.00 O ATOM 581 CB ASP A 37 -5.912 4.278 2.248 1.00 0.00 C ATOM 582 CG ASP A 37 -5.862 5.752 2.605 1.00 0.00 C ATOM 583 OD1 ASP A 37 -5.979 6.076 3.806 1.00 0.00 O ATOM 584 OD2 ASP A 37 -5.706 6.580 1.684 1.00 0.00 O ATOM 0 H ASP A 37 -5.243 2.520 3.984 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.614 4.193 3.556 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.915 3.849 2.347 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.204 4.169 1.203 1.00 0.00 H new ATOM 589 N GLY A 38 -6.934 1.402 1.902 1.00 0.00 N ATOM 590 CA GLY A 38 -7.544 0.354 1.100 1.00 0.00 C ATOM 591 C GLY A 38 -7.193 -1.036 1.602 1.00 0.00 C ATOM 592 O GLY A 38 -6.694 -1.872 0.847 1.00 0.00 O ATOM 0 H GLY A 38 -5.951 1.250 2.127 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.627 0.478 1.108 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.219 0.457 0.065 1.00 0.00 H new ATOM 596 N VAL A 39 -7.450 -1.275 2.884 1.00 0.00 N ATOM 597 CA VAL A 39 -7.158 -2.563 3.513 1.00 0.00 C ATOM 598 C VAL A 39 -7.724 -3.731 2.709 1.00 0.00 C ATOM 599 O VAL A 39 -7.066 -4.759 2.551 1.00 0.00 O ATOM 600 CB VAL A 39 -7.717 -2.630 4.956 1.00 0.00 C ATOM 601 CG1 VAL A 39 -9.044 -1.890 5.070 1.00 0.00 C ATOM 602 CG2 VAL A 39 -7.873 -4.076 5.403 1.00 0.00 C ATOM 0 H VAL A 39 -7.864 -0.588 3.514 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.072 -2.647 3.542 1.00 0.00 H new ATOM 0 HB VAL A 39 -7.001 -2.137 5.614 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.410 -1.955 6.095 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.901 -0.843 4.802 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -9.771 -2.341 4.395 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.267 -4.102 6.419 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.562 -4.592 4.733 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.902 -4.572 5.377 1.00 0.00 H new ATOM 612 N GLN A 40 -8.958 -3.570 2.239 1.00 0.00 N ATOM 613 CA GLN A 40 -9.665 -4.605 1.468 1.00 0.00 C ATOM 614 C GLN A 40 -8.722 -5.446 0.612 1.00 0.00 C ATOM 615 O GLN A 40 -8.986 -6.620 0.352 1.00 0.00 O ATOM 616 CB GLN A 40 -10.719 -3.966 0.559 1.00 0.00 C ATOM 617 CG GLN A 40 -11.382 -2.733 1.148 1.00 0.00 C ATOM 618 CD GLN A 40 -12.620 -2.311 0.382 1.00 0.00 C ATOM 619 OE1 GLN A 40 -13.172 -3.089 -0.388 1.00 0.00 O ATOM 620 NE2 GLN A 40 -13.055 -1.076 0.596 1.00 0.00 N ATOM 0 H GLN A 40 -9.502 -2.719 2.379 1.00 0.00 H new ATOM 0 HA GLN A 40 -10.139 -5.263 2.196 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.251 -3.696 -0.388 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.487 -4.706 0.335 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -11.652 -2.931 2.185 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -10.667 -1.910 1.156 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -12.560 -0.467 1.247 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -13.884 -0.736 0.109 1.00 0.00 H new ATOM 629 N GLY A 41 -7.632 -4.837 0.173 1.00 0.00 N ATOM 630 CA GLY A 41 -6.674 -5.542 -0.656 1.00 0.00 C ATOM 631 C GLY A 41 -5.390 -5.886 0.072 1.00 0.00 C ATOM 632 O GLY A 41 -5.072 -5.300 1.108 1.00 0.00 O ATOM 0 H GLY A 41 -7.392 -3.866 0.375 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.131 -6.460 -1.026 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.437 -4.930 -1.526 1.00 0.00 H new ATOM 636 N VAL A 42 -4.641 -6.826 -0.494 1.00 0.00 N ATOM 637 CA VAL A 42 -3.364 -7.246 0.074 1.00 0.00 C ATOM 638 C VAL A 42 -2.252 -6.909 -0.906 1.00 0.00 C ATOM 639 O VAL A 42 -2.419 -7.095 -2.111 1.00 0.00 O ATOM 640 CB VAL A 42 -3.344 -8.757 0.383 1.00 0.00 C ATOM 641 CG1 VAL A 42 -3.451 -9.570 -0.899 1.00 0.00 C ATOM 642 CG2 VAL A 42 -2.086 -9.127 1.154 1.00 0.00 C ATOM 0 H VAL A 42 -4.898 -7.315 -1.352 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.217 -6.715 1.015 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.208 -8.992 1.005 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.435 -10.633 -0.658 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.384 -9.327 -1.407 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.610 -9.333 -1.551 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.089 -10.197 1.363 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.208 -8.876 0.559 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.059 -8.574 2.093 1.00 0.00 H new ATOM 652 N TRP A 43 -1.138 -6.369 -0.421 1.00 0.00 N ATOM 653 CA TRP A 43 -0.072 -5.984 -1.336 1.00 0.00 C ATOM 654 C TRP A 43 1.041 -7.003 -1.491 1.00 0.00 C ATOM 655 O TRP A 43 1.295 -7.839 -0.624 1.00 0.00 O ATOM 656 CB TRP A 43 0.521 -4.621 -0.967 1.00 0.00 C ATOM 657 CG TRP A 43 1.474 -4.592 0.205 1.00 0.00 C ATOM 658 CD1 TRP A 43 2.226 -5.607 0.738 1.00 0.00 C ATOM 659 CD2 TRP A 43 1.785 -3.433 0.974 1.00 0.00 C ATOM 660 NE1 TRP A 43 2.979 -5.134 1.786 1.00 0.00 N ATOM 661 CE2 TRP A 43 2.722 -3.800 1.948 1.00 0.00 C ATOM 662 CE3 TRP A 43 1.353 -2.119 0.923 1.00 0.00 C ATOM 663 CZ2 TRP A 43 3.235 -2.886 2.863 1.00 0.00 C ATOM 664 CZ3 TRP A 43 1.857 -1.211 1.829 1.00 0.00 C ATOM 665 CH2 TRP A 43 2.788 -1.592 2.785 1.00 0.00 C ATOM 0 H TRP A 43 -0.953 -6.193 0.567 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.564 -5.926 -2.307 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.043 -4.229 -1.840 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.301 -3.938 -0.754 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.227 -6.628 0.386 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.624 -5.687 2.351 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.630 -1.809 0.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.958 -3.185 3.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.522 -0.185 1.794 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.167 -0.857 3.479 1.00 0.00 H new ATOM 676 N THR A 44 1.718 -6.866 -2.622 1.00 0.00 N ATOM 677 CA THR A 44 2.862 -7.682 -2.977 1.00 0.00 C ATOM 678 C THR A 44 3.979 -6.750 -3.419 1.00 0.00 C ATOM 679 O THR A 44 3.979 -6.264 -4.550 1.00 0.00 O ATOM 680 CB THR A 44 2.507 -8.666 -4.087 1.00 0.00 C ATOM 681 OG1 THR A 44 1.358 -8.236 -4.797 1.00 0.00 O ATOM 682 CG2 THR A 44 2.232 -10.051 -3.558 1.00 0.00 C ATOM 0 H THR A 44 1.480 -6.171 -3.329 1.00 0.00 H new ATOM 0 HA THR A 44 3.181 -8.272 -2.118 1.00 0.00 H new ATOM 0 HB THR A 44 3.374 -8.700 -4.746 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.150 -8.881 -5.505 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.984 -10.714 -4.387 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.117 -10.427 -3.045 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.396 -10.014 -2.860 1.00 0.00 H new ATOM 690 N TYR A 45 4.900 -6.457 -2.511 1.00 0.00 N ATOM 691 CA TYR A 45 5.984 -5.530 -2.818 1.00 0.00 C ATOM 692 C TYR A 45 7.233 -6.243 -3.313 1.00 0.00 C ATOM 693 O TYR A 45 7.580 -7.328 -2.849 1.00 0.00 O ATOM 694 CB TYR A 45 6.297 -4.646 -1.600 1.00 0.00 C ATOM 695 CG TYR A 45 7.761 -4.330 -1.377 1.00 0.00 C ATOM 696 CD1 TYR A 45 8.684 -5.319 -1.035 1.00 0.00 C ATOM 697 CD2 TYR A 45 8.217 -3.027 -1.509 1.00 0.00 C ATOM 698 CE1 TYR A 45 10.014 -5.009 -0.831 1.00 0.00 C ATOM 699 CE2 TYR A 45 9.546 -2.713 -1.306 1.00 0.00 C ATOM 700 CZ TYR A 45 10.440 -3.706 -0.967 1.00 0.00 C ATOM 701 OH TYR A 45 11.765 -3.394 -0.764 1.00 0.00 O ATOM 0 H TYR A 45 4.920 -6.842 -1.567 1.00 0.00 H new ATOM 0 HA TYR A 45 5.644 -4.892 -3.634 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.754 -3.707 -1.706 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.911 -5.139 -0.708 1.00 0.00 H new ATOM 0 HD1 TYR A 45 8.353 -6.342 -0.928 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.521 -2.245 -1.775 1.00 0.00 H new ATOM 0 HE1 TYR A 45 10.717 -5.785 -0.566 1.00 0.00 H new ATOM 0 HE2 TYR A 45 9.884 -1.693 -1.412 1.00 0.00 H new ATOM 0 HH TYR A 45 11.839 -2.468 -0.451 1.00 0.00 H new ATOM 711 N ASP A 46 7.908 -5.595 -4.254 1.00 0.00 N ATOM 712 CA ASP A 46 9.134 -6.118 -4.826 1.00 0.00 C ATOM 713 C ASP A 46 10.332 -5.359 -4.275 1.00 0.00 C ATOM 714 O ASP A 46 10.193 -4.242 -3.771 1.00 0.00 O ATOM 715 CB ASP A 46 9.097 -5.996 -6.348 1.00 0.00 C ATOM 716 CG ASP A 46 9.523 -7.275 -7.039 1.00 0.00 C ATOM 717 OD1 ASP A 46 10.612 -7.789 -6.715 1.00 0.00 O ATOM 718 OD2 ASP A 46 8.767 -7.761 -7.907 1.00 0.00 O ATOM 0 H ASP A 46 7.619 -4.695 -4.639 1.00 0.00 H new ATOM 0 HA ASP A 46 9.226 -7.170 -4.557 1.00 0.00 H new ATOM 0 HB2 ASP A 46 8.087 -5.734 -6.665 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.751 -5.182 -6.661 1.00 0.00 H new ATOM 723 N ASP A 47 11.505 -5.961 -4.396 1.00 0.00 N ATOM 724 CA ASP A 47 12.736 -5.344 -3.934 1.00 0.00 C ATOM 725 C ASP A 47 13.388 -4.626 -5.096 1.00 0.00 C ATOM 726 O ASP A 47 13.983 -3.559 -4.949 1.00 0.00 O ATOM 727 CB ASP A 47 13.672 -6.414 -3.384 1.00 0.00 C ATOM 728 CG ASP A 47 14.055 -6.168 -1.938 1.00 0.00 C ATOM 729 OD1 ASP A 47 14.456 -5.031 -1.615 1.00 0.00 O ATOM 730 OD2 ASP A 47 13.952 -7.115 -1.129 1.00 0.00 O ATOM 0 H ASP A 47 11.629 -6.883 -4.814 1.00 0.00 H new ATOM 0 HA ASP A 47 12.520 -4.629 -3.140 1.00 0.00 H new ATOM 0 HB2 ASP A 47 13.192 -7.389 -3.468 1.00 0.00 H new ATOM 0 HB3 ASP A 47 14.575 -6.450 -3.994 1.00 0.00 H new ATOM 735 N ALA A 48 13.234 -5.227 -6.254 1.00 0.00 N ATOM 736 CA ALA A 48 13.767 -4.695 -7.495 1.00 0.00 C ATOM 737 C ALA A 48 13.175 -3.316 -7.759 1.00 0.00 C ATOM 738 O ALA A 48 13.845 -2.419 -8.270 1.00 0.00 O ATOM 739 CB ALA A 48 13.416 -5.637 -8.619 1.00 0.00 C ATOM 0 H ALA A 48 12.731 -6.107 -6.366 1.00 0.00 H new ATOM 0 HA ALA A 48 14.851 -4.601 -7.425 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.811 -5.247 -9.557 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.850 -6.617 -8.421 1.00 0.00 H new ATOM 0 HB3 ALA A 48 12.332 -5.728 -8.692 1.00 0.00 H new ATOM 745 N THR A 49 11.906 -3.174 -7.413 1.00 0.00 N ATOM 746 CA THR A 49 11.191 -1.924 -7.612 1.00 0.00 C ATOM 747 C THR A 49 11.075 -1.152 -6.303 1.00 0.00 C ATOM 748 O THR A 49 11.203 0.071 -6.279 1.00 0.00 O ATOM 749 CB THR A 49 9.798 -2.205 -8.178 1.00 0.00 C ATOM 750 OG1 THR A 49 8.927 -2.660 -7.159 1.00 0.00 O ATOM 751 CG2 THR A 49 9.801 -3.244 -9.274 1.00 0.00 C ATOM 0 H THR A 49 11.347 -3.915 -6.990 1.00 0.00 H new ATOM 0 HA THR A 49 11.752 -1.315 -8.321 1.00 0.00 H new ATOM 0 HB THR A 49 9.457 -1.258 -8.596 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.460 -1.895 -6.763 1.00 0.00 H new ATOM 0 HG21 THR A 49 8.783 -3.397 -9.633 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.428 -2.903 -10.097 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.194 -4.183 -8.884 1.00 0.00 H new ATOM 759 N LYS A 50 10.819 -1.880 -5.215 1.00 0.00 N ATOM 760 CA LYS A 50 10.671 -1.278 -3.891 1.00 0.00 C ATOM 761 C LYS A 50 9.290 -0.666 -3.757 1.00 0.00 C ATOM 762 O LYS A 50 9.114 0.411 -3.180 1.00 0.00 O ATOM 763 CB LYS A 50 11.733 -0.210 -3.654 1.00 0.00 C ATOM 764 CG LYS A 50 13.119 -0.610 -4.137 1.00 0.00 C ATOM 765 CD LYS A 50 13.718 0.446 -5.052 1.00 0.00 C ATOM 766 CE LYS A 50 15.184 0.690 -4.735 1.00 0.00 C ATOM 767 NZ LYS A 50 15.993 -0.554 -4.855 1.00 0.00 N ATOM 0 H LYS A 50 10.709 -2.894 -5.227 1.00 0.00 H new ATOM 0 HA LYS A 50 10.799 -2.060 -3.143 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.432 0.708 -4.160 1.00 0.00 H new ATOM 0 HB3 LYS A 50 11.780 0.014 -2.588 1.00 0.00 H new ATOM 0 HG2 LYS A 50 13.774 -0.763 -3.279 1.00 0.00 H new ATOM 0 HG3 LYS A 50 13.060 -1.561 -4.667 1.00 0.00 H new ATOM 0 HD2 LYS A 50 13.617 0.129 -6.090 1.00 0.00 H new ATOM 0 HD3 LYS A 50 13.162 1.378 -4.947 1.00 0.00 H new ATOM 0 HE2 LYS A 50 15.580 1.447 -5.411 1.00 0.00 H new ATOM 0 HE3 LYS A 50 15.276 1.086 -3.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 17.004 -0.317 -4.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 15.746 -1.205 -4.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 15.795 -1.010 -5.768 1.00 0.00 H new ATOM 781 N THR A 51 8.317 -1.353 -4.324 1.00 0.00 N ATOM 782 CA THR A 51 6.940 -0.886 -4.307 1.00 0.00 C ATOM 783 C THR A 51 5.969 -2.024 -4.018 1.00 0.00 C ATOM 784 O THR A 51 6.116 -3.119 -4.557 1.00 0.00 O ATOM 785 CB THR A 51 6.606 -0.252 -5.655 1.00 0.00 C ATOM 786 OG1 THR A 51 7.441 -0.773 -6.674 1.00 0.00 O ATOM 787 CG2 THR A 51 6.761 1.251 -5.666 1.00 0.00 C ATOM 0 H THR A 51 8.454 -2.242 -4.805 1.00 0.00 H new ATOM 0 HA THR A 51 6.837 -0.149 -3.511 1.00 0.00 H new ATOM 0 HB THR A 51 5.559 -0.495 -5.835 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.211 -0.356 -7.530 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.508 1.636 -6.654 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.095 1.691 -4.924 1.00 0.00 H new ATOM 0 HG23 THR A 51 7.792 1.512 -5.428 1.00 0.00 H new ATOM 795 N PHE A 52 4.956 -1.753 -3.195 1.00 0.00 N ATOM 796 CA PHE A 52 3.950 -2.763 -2.881 1.00 0.00 C ATOM 797 C PHE A 52 2.644 -2.434 -3.589 1.00 0.00 C ATOM 798 O PHE A 52 2.369 -1.275 -3.887 1.00 0.00 O ATOM 799 CB PHE A 52 3.712 -2.911 -1.364 1.00 0.00 C ATOM 800 CG PHE A 52 4.627 -2.103 -0.478 1.00 0.00 C ATOM 801 CD1 PHE A 52 4.690 -0.722 -0.577 1.00 0.00 C ATOM 802 CD2 PHE A 52 5.431 -2.738 0.459 1.00 0.00 C ATOM 803 CE1 PHE A 52 5.536 0.005 0.235 1.00 0.00 C ATOM 804 CE2 PHE A 52 6.278 -2.017 1.270 1.00 0.00 C ATOM 805 CZ PHE A 52 6.333 -0.646 1.159 1.00 0.00 C ATOM 0 H PHE A 52 4.812 -0.852 -2.739 1.00 0.00 H new ATOM 0 HA PHE A 52 4.331 -3.720 -3.238 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.682 -2.628 -1.147 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.816 -3.963 -1.099 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.070 -0.209 -1.298 1.00 0.00 H new ATOM 0 HD2 PHE A 52 5.391 -3.813 0.553 1.00 0.00 H new ATOM 0 HE1 PHE A 52 5.576 1.081 0.149 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.899 -2.526 1.992 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.998 -0.079 1.793 1.00 0.00 H new ATOM 815 N THR A 53 1.852 -3.455 -3.881 1.00 0.00 N ATOM 816 CA THR A 53 0.592 -3.251 -4.572 1.00 0.00 C ATOM 817 C THR A 53 -0.557 -3.933 -3.823 1.00 0.00 C ATOM 818 O THR A 53 -0.725 -5.147 -3.926 1.00 0.00 O ATOM 819 CB THR A 53 0.705 -3.804 -5.997 1.00 0.00 C ATOM 820 OG1 THR A 53 1.447 -2.925 -6.824 1.00 0.00 O ATOM 821 CG2 THR A 53 -0.628 -4.042 -6.660 1.00 0.00 C ATOM 0 H THR A 53 2.060 -4.427 -3.651 1.00 0.00 H new ATOM 0 HA THR A 53 0.376 -2.183 -4.612 1.00 0.00 H new ATOM 0 HB THR A 53 1.211 -4.763 -5.888 1.00 0.00 H new ATOM 0 HG1 THR A 53 1.507 -3.299 -7.728 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.470 -4.433 -7.665 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.201 -4.762 -6.076 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.178 -3.103 -6.719 1.00 0.00 H new ATOM 829 N VAL A 54 -1.355 -3.155 -3.085 1.00 0.00 N ATOM 830 CA VAL A 54 -2.481 -3.722 -2.340 1.00 0.00 C ATOM 831 C VAL A 54 -3.628 -4.053 -3.281 1.00 0.00 C ATOM 832 O VAL A 54 -4.449 -3.205 -3.617 1.00 0.00 O ATOM 833 CB VAL A 54 -2.973 -2.774 -1.212 1.00 0.00 C ATOM 834 CG1 VAL A 54 -4.477 -2.889 -0.979 1.00 0.00 C ATOM 835 CG2 VAL A 54 -2.231 -3.072 0.075 1.00 0.00 C ATOM 0 H VAL A 54 -1.244 -2.146 -2.988 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.126 -4.638 -1.868 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.766 -1.753 -1.531 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.775 -2.208 -0.182 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -5.008 -2.630 -1.895 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.724 -3.912 -0.694 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.582 -2.403 0.861 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.414 -4.105 0.370 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.162 -2.922 -0.078 1.00 0.00 H new ATOM 845 N GLN A 55 -3.672 -5.299 -3.707 1.00 0.00 N ATOM 846 CA GLN A 55 -4.713 -5.745 -4.616 1.00 0.00 C ATOM 847 C GLN A 55 -5.725 -6.636 -3.906 1.00 0.00 C ATOM 848 O GLN A 55 -5.380 -7.693 -3.380 1.00 0.00 O ATOM 849 CB GLN A 55 -4.096 -6.492 -5.796 1.00 0.00 C ATOM 850 CG GLN A 55 -3.557 -5.592 -6.893 1.00 0.00 C ATOM 851 CD GLN A 55 -4.099 -5.956 -8.262 1.00 0.00 C ATOM 852 OE1 GLN A 55 -5.171 -6.550 -8.379 1.00 0.00 O ATOM 853 NE2 GLN A 55 -3.360 -5.601 -9.305 1.00 0.00 N ATOM 0 H GLN A 55 -3.002 -6.020 -3.440 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.238 -4.863 -4.983 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -3.286 -7.122 -5.428 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -4.847 -7.156 -6.223 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -3.813 -4.557 -6.668 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.469 -5.655 -6.908 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -2.478 -5.110 -9.161 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.674 -5.819 -10.251 1.00 0.00 H new ATOM 862 N ALA A 56 -6.980 -6.201 -3.903 1.00 0.00 N ATOM 863 CA ALA A 56 -8.051 -6.956 -3.267 1.00 0.00 C ATOM 864 C ALA A 56 -8.750 -7.867 -4.270 1.00 0.00 C ATOM 865 O ALA A 56 -8.477 -9.087 -4.252 1.00 0.00 O ATOM 866 CB ALA A 56 -9.055 -6.011 -2.624 1.00 0.00 C ATOM 867 OXT ALA A 56 -9.565 -7.356 -5.066 1.00 0.00 O ATOM 0 H ALA A 56 -7.280 -5.327 -4.335 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.609 -7.582 -2.492 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -9.849 -6.590 -2.153 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.553 -5.404 -1.871 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.483 -5.361 -3.387 1.00 0.00 H new