USER MOD reduce.3.24.130724 H: found=0, std=0, add=406, rem=0, adj=12 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 87:sc= 0.97 USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= 1.08 USER MOD Set 2.1: A 14 TYR OH : rot -144:sc= 0.39 USER MOD Set 2.2: A 16 THR OG1 : rot -121:sc= 1.65 USER MOD Single : A 3 TYR OH : rot 180:sc= -0.925 USER MOD Single : A 7 ASN : amide:sc= -7.02! C(o=-7!,f=-16!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.257 X(o=-0.26,f=-0.17) USER MOD Single : A 11 ASN : amide:sc= -0.0545 K(o=-0.055,f=-0.96) 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= -0.564 USER MOD Single : A 28 ASN : amide:sc= -0.163 X(o=-0.16,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.305 K(o=-0.3,f=-1.7!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -153:sc= -1.66 (180deg=-3.59!) USER MOD Single : A 40 GLN : amide:sc= -0.0415 K(o=-0.042,f=-1.5!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 18:sc= 0.101 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.31 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 41 N TYR A 3 9.123 3.917 0.412 1.00 0.00 N ATOM 42 CA TYR A 3 8.462 2.923 -0.424 1.00 0.00 C ATOM 43 C TYR A 3 7.167 3.484 -0.983 1.00 0.00 C ATOM 44 O TYR A 3 6.531 4.332 -0.358 1.00 0.00 O ATOM 45 CB TYR A 3 8.179 1.650 0.370 1.00 0.00 C ATOM 46 CG TYR A 3 9.423 0.892 0.782 1.00 0.00 C ATOM 47 CD1 TYR A 3 10.457 1.521 1.465 1.00 0.00 C ATOM 48 CD2 TYR A 3 9.561 -0.456 0.486 1.00 0.00 C ATOM 49 CE1 TYR A 3 11.593 0.827 1.836 1.00 0.00 C ATOM 50 CE2 TYR A 3 10.694 -1.157 0.853 1.00 0.00 C ATOM 51 CZ TYR A 3 11.708 -0.511 1.528 1.00 0.00 C ATOM 52 OH TYR A 3 12.839 -1.205 1.892 1.00 0.00 O ATOM 0 HA TYR A 3 9.128 2.675 -1.250 1.00 0.00 H new ATOM 0 HB2 TYR A 3 7.612 1.910 1.264 1.00 0.00 H new ATOM 0 HB3 TYR A 3 7.547 0.994 -0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 3 10.371 2.569 1.710 1.00 0.00 H new ATOM 0 HD2 TYR A 3 8.769 -0.967 -0.041 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.388 1.332 2.365 1.00 0.00 H new ATOM 0 HE2 TYR A 3 10.785 -2.206 0.612 1.00 0.00 H new ATOM 0 HH TYR A 3 12.759 -2.137 1.600 1.00 0.00 H new ATOM 62 N LEU A 4 6.769 3.007 -2.156 1.00 0.00 N ATOM 63 CA LEU A 4 5.538 3.472 -2.779 1.00 0.00 C ATOM 64 C LEU A 4 4.571 2.316 -2.933 1.00 0.00 C ATOM 65 O LEU A 4 4.978 1.202 -3.261 1.00 0.00 O ATOM 66 CB LEU A 4 5.819 4.116 -4.146 1.00 0.00 C ATOM 67 CG LEU A 4 7.163 4.852 -4.284 1.00 0.00 C ATOM 68 CD1 LEU A 4 7.500 5.621 -3.015 1.00 0.00 C ATOM 69 CD2 LEU A 4 8.276 3.875 -4.630 1.00 0.00 C ATOM 0 H LEU A 4 7.277 2.303 -2.691 1.00 0.00 H new ATOM 0 HA LEU A 4 5.092 4.230 -2.135 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.774 3.338 -4.908 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.017 4.822 -4.364 1.00 0.00 H new ATOM 0 HG LEU A 4 7.070 5.571 -5.098 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.455 6.131 -3.141 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.720 6.356 -2.817 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.567 4.928 -2.177 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.218 4.415 -4.723 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.363 3.128 -3.841 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.046 3.381 -5.574 1.00 0.00 H new ATOM 81 N VAL A 5 3.291 2.565 -2.687 1.00 0.00 N ATOM 82 CA VAL A 5 2.307 1.495 -2.803 1.00 0.00 C ATOM 83 C VAL A 5 1.121 1.880 -3.681 1.00 0.00 C ATOM 84 O VAL A 5 0.679 3.026 -3.678 1.00 0.00 O ATOM 85 CB VAL A 5 1.778 1.030 -1.430 1.00 0.00 C ATOM 86 CG1 VAL A 5 0.736 1.970 -0.875 1.00 0.00 C ATOM 87 CG2 VAL A 5 1.187 -0.350 -1.558 1.00 0.00 C ATOM 0 H VAL A 5 2.916 3.473 -2.413 1.00 0.00 H new ATOM 0 HA VAL A 5 2.843 0.672 -3.276 1.00 0.00 H new ATOM 0 HB VAL A 5 2.621 1.021 -0.739 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.393 1.603 0.092 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.170 2.963 -0.753 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.108 2.025 -1.563 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.814 -0.677 -0.588 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.366 -0.329 -2.274 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.953 -1.043 -1.905 1.00 0.00 H new ATOM 97 N VAL A 6 0.613 0.896 -4.421 1.00 0.00 N ATOM 98 CA VAL A 6 -0.527 1.088 -5.301 1.00 0.00 C ATOM 99 C VAL A 6 -1.543 -0.049 -5.142 1.00 0.00 C ATOM 100 O VAL A 6 -1.259 -1.203 -5.454 1.00 0.00 O ATOM 101 CB VAL A 6 -0.069 1.170 -6.773 1.00 0.00 C ATOM 102 CG1 VAL A 6 1.057 2.179 -6.926 1.00 0.00 C ATOM 103 CG2 VAL A 6 0.384 -0.195 -7.263 1.00 0.00 C ATOM 0 H VAL A 6 0.983 -0.054 -4.424 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.006 2.027 -5.022 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.915 1.498 -7.377 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.367 2.223 -7.970 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.710 3.162 -6.609 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.903 1.876 -6.309 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.704 -0.121 -8.302 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.216 -0.543 -6.651 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.443 -0.901 -7.187 1.00 0.00 H new ATOM 113 N ASN A 7 -2.725 0.294 -4.653 1.00 0.00 N ATOM 114 CA ASN A 7 -3.787 -0.686 -4.445 1.00 0.00 C ATOM 115 C ASN A 7 -4.572 -0.928 -5.732 1.00 0.00 C ATOM 116 O ASN A 7 -5.037 0.016 -6.369 1.00 0.00 O ATOM 117 CB ASN A 7 -4.727 -0.208 -3.322 1.00 0.00 C ATOM 118 CG ASN A 7 -6.090 -0.893 -3.316 1.00 0.00 C ATOM 119 OD1 ASN A 7 -6.376 -1.760 -4.139 1.00 0.00 O ATOM 120 ND2 ASN A 7 -6.939 -0.498 -2.374 1.00 0.00 N ATOM 0 H ASN A 7 -2.976 1.247 -4.391 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.331 -1.631 -4.150 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.243 -0.378 -2.361 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.874 0.868 -3.419 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.867 -0.918 -2.315 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.663 0.225 -1.709 1.00 0.00 H new ATOM 127 N LYS A 8 -4.732 -2.199 -6.095 1.00 0.00 N ATOM 128 CA LYS A 8 -5.485 -2.549 -7.296 1.00 0.00 C ATOM 129 C LYS A 8 -6.435 -3.715 -7.026 1.00 0.00 C ATOM 130 O LYS A 8 -6.002 -4.833 -6.762 1.00 0.00 O ATOM 131 CB LYS A 8 -4.529 -2.913 -8.435 1.00 0.00 C ATOM 132 CG LYS A 8 -3.385 -1.926 -8.614 1.00 0.00 C ATOM 133 CD LYS A 8 -3.766 -0.788 -9.544 1.00 0.00 C ATOM 134 CE LYS A 8 -2.780 -0.649 -10.693 1.00 0.00 C ATOM 135 NZ LYS A 8 -3.424 -0.089 -11.914 1.00 0.00 N ATOM 0 H LYS A 8 -4.355 -2.995 -5.581 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.076 -1.681 -7.587 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.116 -3.904 -8.248 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.093 -2.974 -9.366 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.098 -1.522 -7.643 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.514 -2.446 -9.013 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.766 -0.962 -9.941 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.804 0.145 -8.982 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.957 -0.003 -10.388 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.352 -1.624 -10.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.718 -0.010 -12.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.194 -0.718 -12.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.811 0.853 -11.702 1.00 0.00 H new ATOM 149 N GLY A 9 -7.730 -3.448 -7.109 1.00 0.00 N ATOM 150 CA GLY A 9 -8.721 -4.483 -6.884 1.00 0.00 C ATOM 151 C GLY A 9 -9.697 -4.606 -8.025 1.00 0.00 C ATOM 152 O GLY A 9 -9.304 -4.771 -9.182 1.00 0.00 O ATOM 0 H GLY A 9 -8.115 -2.529 -7.329 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.217 -5.438 -6.737 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.266 -4.266 -5.966 1.00 0.00 H new ATOM 156 N GLN A 10 -10.987 -4.521 -7.711 1.00 0.00 N ATOM 157 CA GLN A 10 -12.030 -4.621 -8.729 1.00 0.00 C ATOM 158 C GLN A 10 -12.834 -3.326 -8.830 1.00 0.00 C ATOM 159 O GLN A 10 -13.343 -2.982 -9.896 1.00 0.00 O ATOM 160 CB GLN A 10 -12.962 -5.790 -8.413 1.00 0.00 C ATOM 161 CG GLN A 10 -12.294 -7.148 -8.509 1.00 0.00 C ATOM 162 CD GLN A 10 -11.658 -7.395 -9.862 1.00 0.00 C ATOM 163 OE1 GLN A 10 -10.490 -7.774 -9.955 1.00 0.00 O ATOM 164 NE2 GLN A 10 -12.432 -7.179 -10.925 1.00 0.00 N ATOM 0 H GLN A 10 -11.335 -4.383 -6.762 1.00 0.00 H new ATOM 0 HA GLN A 10 -11.546 -4.794 -9.690 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -13.362 -5.662 -7.407 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -13.809 -5.763 -9.098 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -11.532 -7.228 -7.734 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -13.032 -7.926 -8.312 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -13.394 -6.865 -10.800 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -12.062 -7.327 -11.864 1.00 0.00 H new ATOM 173 N ASN A 11 -12.949 -2.615 -7.711 1.00 0.00 N ATOM 174 CA ASN A 11 -13.694 -1.366 -7.677 1.00 0.00 C ATOM 175 C ASN A 11 -13.077 -0.377 -6.698 1.00 0.00 C ATOM 176 O ASN A 11 -13.785 0.290 -5.942 1.00 0.00 O ATOM 177 CB ASN A 11 -15.145 -1.642 -7.288 1.00 0.00 C ATOM 178 CG ASN A 11 -16.093 -0.568 -7.788 1.00 0.00 C ATOM 179 OD1 ASN A 11 -15.917 -0.025 -8.881 1.00 0.00 O ATOM 180 ND2 ASN A 11 -17.110 -0.252 -6.993 1.00 0.00 N ATOM 0 H ASN A 11 -12.535 -2.885 -6.819 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.657 -0.923 -8.672 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.449 -2.608 -7.692 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.220 -1.712 -6.203 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -17.779 0.463 -7.280 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -17.222 -0.724 -6.096 1.00 0.00 H new ATOM 187 N ALA A 12 -11.751 -0.287 -6.707 1.00 0.00 N ATOM 188 CA ALA A 12 -11.046 0.621 -5.808 1.00 0.00 C ATOM 189 C ALA A 12 -9.549 0.660 -6.110 1.00 0.00 C ATOM 190 O ALA A 12 -8.885 -0.376 -6.169 1.00 0.00 O ATOM 191 CB ALA A 12 -11.281 0.214 -4.363 1.00 0.00 C ATOM 0 H ALA A 12 -11.145 -0.829 -7.323 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.443 1.624 -5.967 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.750 0.898 -3.701 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.348 0.251 -4.143 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -10.914 -0.800 -4.206 1.00 0.00 H new ATOM 197 N PHE A 13 -9.026 1.868 -6.295 1.00 0.00 N ATOM 198 CA PHE A 13 -7.605 2.052 -6.582 1.00 0.00 C ATOM 199 C PHE A 13 -7.022 3.171 -5.723 1.00 0.00 C ATOM 200 O PHE A 13 -7.409 4.333 -5.850 1.00 0.00 O ATOM 201 CB PHE A 13 -7.403 2.370 -8.064 1.00 0.00 C ATOM 202 CG PHE A 13 -7.823 1.255 -8.983 1.00 0.00 C ATOM 203 CD1 PHE A 13 -6.930 0.239 -9.301 1.00 0.00 C ATOM 204 CD2 PHE A 13 -9.096 1.216 -9.517 1.00 0.00 C ATOM 205 CE1 PHE A 13 -7.309 -0.790 -10.144 1.00 0.00 C ATOM 206 CE2 PHE A 13 -9.477 0.188 -10.356 1.00 0.00 C ATOM 207 CZ PHE A 13 -8.582 -0.816 -10.670 1.00 0.00 C ATOM 0 H PHE A 13 -9.563 2.734 -6.252 1.00 0.00 H new ATOM 0 HA PHE A 13 -7.084 1.125 -6.343 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.968 3.268 -8.314 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.351 2.596 -8.238 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.933 0.253 -8.887 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.801 1.998 -9.276 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.607 -1.573 -10.390 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.476 0.169 -10.767 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.880 -1.620 -11.327 1.00 0.00 H new ATOM 217 N TYR A 14 -6.095 2.811 -4.852 1.00 0.00 N ATOM 218 CA TYR A 14 -5.453 3.774 -3.965 1.00 0.00 C ATOM 219 C TYR A 14 -3.951 3.496 -3.876 1.00 0.00 C ATOM 220 O TYR A 14 -3.540 2.368 -3.634 1.00 0.00 O ATOM 221 CB TYR A 14 -6.106 3.709 -2.577 1.00 0.00 C ATOM 222 CG TYR A 14 -5.179 4.059 -1.437 1.00 0.00 C ATOM 223 CD1 TYR A 14 -4.265 3.131 -0.953 1.00 0.00 C ATOM 224 CD2 TYR A 14 -5.214 5.315 -0.848 1.00 0.00 C ATOM 225 CE1 TYR A 14 -3.414 3.448 0.082 1.00 0.00 C ATOM 226 CE2 TYR A 14 -4.364 5.638 0.190 1.00 0.00 C ATOM 227 CZ TYR A 14 -3.465 4.702 0.652 1.00 0.00 C ATOM 228 OH TYR A 14 -2.619 5.016 1.689 1.00 0.00 O ATOM 0 H TYR A 14 -5.766 1.852 -4.738 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.585 4.779 -4.367 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.959 4.387 -2.558 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.495 2.703 -2.418 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.221 2.147 -1.395 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.918 6.051 -1.208 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.708 2.716 0.446 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.403 6.620 0.638 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.083 5.599 2.325 1.00 0.00 H new ATOM 238 N GLU A 15 -3.133 4.522 -4.072 1.00 0.00 N ATOM 239 CA GLU A 15 -1.687 4.353 -4.015 1.00 0.00 C ATOM 240 C GLU A 15 -1.031 5.494 -3.259 1.00 0.00 C ATOM 241 O GLU A 15 -1.235 6.665 -3.577 1.00 0.00 O ATOM 242 CB GLU A 15 -1.103 4.253 -5.426 1.00 0.00 C ATOM 243 CG GLU A 15 -2.107 3.774 -6.461 1.00 0.00 C ATOM 244 CD GLU A 15 -1.570 3.844 -7.877 1.00 0.00 C ATOM 245 OE1 GLU A 15 -0.743 4.737 -8.156 1.00 0.00 O ATOM 246 OE2 GLU A 15 -1.976 3.002 -8.708 1.00 0.00 O ATOM 0 H GLU A 15 -3.443 5.473 -4.270 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.481 3.426 -3.480 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.723 5.230 -5.724 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.253 3.571 -5.412 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.392 2.746 -6.236 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.011 4.378 -6.390 1.00 0.00 H new ATOM 253 N THR A 16 -0.245 5.140 -2.256 1.00 0.00 N ATOM 254 CA THR A 16 0.443 6.125 -1.447 1.00 0.00 C ATOM 255 C THR A 16 1.872 5.698 -1.142 1.00 0.00 C ATOM 256 O THR A 16 2.167 4.516 -0.962 1.00 0.00 O ATOM 257 CB THR A 16 -0.315 6.366 -0.142 1.00 0.00 C ATOM 258 OG1 THR A 16 -0.425 5.167 0.602 1.00 0.00 O ATOM 259 CG2 THR A 16 -1.709 6.908 -0.360 1.00 0.00 C ATOM 0 H THR A 16 -0.069 4.173 -1.984 1.00 0.00 H new ATOM 0 HA THR A 16 0.480 7.052 -2.019 1.00 0.00 H new ATOM 0 HB THR A 16 0.266 7.111 0.402 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.371 4.956 0.745 1.00 0.00 H new ATOM 0 HG21 THR A 16 -2.196 7.058 0.604 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.651 7.859 -0.889 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.287 6.198 -0.952 1.00 0.00 H new ATOM 267 N LEU A 17 2.738 6.690 -1.084 1.00 0.00 N ATOM 268 CA LEU A 17 4.152 6.499 -0.792 1.00 0.00 C ATOM 269 C LEU A 17 4.534 7.256 0.484 1.00 0.00 C ATOM 270 O LEU A 17 4.371 8.472 0.567 1.00 0.00 O ATOM 271 CB LEU A 17 5.015 6.965 -1.977 1.00 0.00 C ATOM 272 CG LEU A 17 4.481 8.151 -2.795 1.00 0.00 C ATOM 273 CD1 LEU A 17 3.226 7.764 -3.564 1.00 0.00 C ATOM 274 CD2 LEU A 17 4.220 9.355 -1.905 1.00 0.00 C ATOM 0 H LEU A 17 2.480 7.665 -1.240 1.00 0.00 H new ATOM 0 HA LEU A 17 4.336 5.436 -0.634 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.001 7.231 -1.596 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.151 6.120 -2.652 1.00 0.00 H new ATOM 0 HG LEU A 17 5.248 8.427 -3.519 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.870 8.622 -4.134 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.455 6.945 -4.246 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.453 7.447 -2.864 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.843 10.180 -2.510 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.482 9.094 -1.147 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.148 9.656 -1.419 1.00 0.00 H new ATOM 286 N THR A 18 5.016 6.531 1.493 1.00 0.00 N ATOM 287 CA THR A 18 5.384 7.151 2.766 1.00 0.00 C ATOM 288 C THR A 18 6.686 6.583 3.332 1.00 0.00 C ATOM 289 O THR A 18 7.035 5.428 3.085 1.00 0.00 O ATOM 290 CB THR A 18 4.241 6.982 3.781 1.00 0.00 C ATOM 291 OG1 THR A 18 4.051 8.176 4.518 1.00 0.00 O ATOM 292 CG2 THR A 18 4.453 5.859 4.782 1.00 0.00 C ATOM 0 H THR A 18 5.160 5.522 1.455 1.00 0.00 H new ATOM 0 HA THR A 18 5.552 8.212 2.579 1.00 0.00 H new ATOM 0 HB THR A 18 3.369 6.733 3.176 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.319 8.052 5.158 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.601 5.810 5.460 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.550 4.912 4.251 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.361 6.048 5.354 1.00 0.00 H new ATOM 300 N LYS A 19 7.387 7.403 4.120 1.00 0.00 N ATOM 301 CA LYS A 19 8.632 6.982 4.755 1.00 0.00 C ATOM 302 C LYS A 19 8.377 5.744 5.610 1.00 0.00 C ATOM 303 O LYS A 19 7.424 5.712 6.390 1.00 0.00 O ATOM 304 CB LYS A 19 9.192 8.112 5.623 1.00 0.00 C ATOM 305 CG LYS A 19 10.707 8.099 5.744 1.00 0.00 C ATOM 306 CD LYS A 19 11.352 9.050 4.750 1.00 0.00 C ATOM 307 CE LYS A 19 12.870 8.970 4.807 1.00 0.00 C ATOM 308 NZ LYS A 19 13.505 10.249 4.404 1.00 0.00 N ATOM 0 H LYS A 19 7.111 8.362 4.331 1.00 0.00 H new ATOM 0 HA LYS A 19 9.362 6.742 3.982 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.878 9.068 5.205 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.757 8.042 6.620 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.995 8.380 6.757 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.078 7.088 5.576 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.012 8.811 3.743 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.032 10.070 4.961 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.183 8.712 5.819 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.217 8.170 4.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.539 10.155 4.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.227 10.483 3.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.194 11.008 5.044 1.00 0.00 H new ATOM 322 N ALA A 20 9.200 4.716 5.442 1.00 0.00 N ATOM 323 CA ALA A 20 9.012 3.477 6.188 1.00 0.00 C ATOM 324 C ALA A 20 10.208 3.106 7.056 1.00 0.00 C ATOM 325 O ALA A 20 10.271 1.998 7.581 1.00 0.00 O ATOM 326 CB ALA A 20 8.713 2.348 5.229 1.00 0.00 C ATOM 0 H ALA A 20 9.995 4.714 4.804 1.00 0.00 H new ATOM 0 HA ALA A 20 8.173 3.642 6.864 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.573 1.423 5.788 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.805 2.576 4.671 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.545 2.230 4.535 1.00 0.00 H new ATOM 332 N VAL A 21 11.143 4.022 7.208 1.00 0.00 N ATOM 333 CA VAL A 21 12.332 3.769 8.021 1.00 0.00 C ATOM 334 C VAL A 21 13.192 2.644 7.438 1.00 0.00 C ATOM 335 O VAL A 21 14.321 2.876 7.007 1.00 0.00 O ATOM 336 CB VAL A 21 11.952 3.407 9.469 1.00 0.00 C ATOM 337 CG1 VAL A 21 13.191 3.349 10.349 1.00 0.00 C ATOM 338 CG2 VAL A 21 10.942 4.401 10.021 1.00 0.00 C ATOM 0 H VAL A 21 11.110 4.949 6.783 1.00 0.00 H new ATOM 0 HA VAL A 21 12.910 4.693 8.017 1.00 0.00 H new ATOM 0 HB VAL A 21 11.491 2.419 9.467 1.00 0.00 H new ATOM 0 HG11 VAL A 21 12.902 3.092 11.368 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.875 2.593 9.964 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.685 4.321 10.346 1.00 0.00 H new ATOM 0 HG21 VAL A 21 10.686 4.129 11.045 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.373 5.402 10.009 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.043 4.386 9.406 1.00 0.00 H new ATOM 348 N ASP A 22 12.655 1.420 7.431 1.00 0.00 N ATOM 349 CA ASP A 22 13.373 0.267 6.909 1.00 0.00 C ATOM 350 C ASP A 22 12.553 -0.453 5.837 1.00 0.00 C ATOM 351 O ASP A 22 11.635 0.121 5.249 1.00 0.00 O ATOM 352 CB ASP A 22 13.715 -0.694 8.052 1.00 0.00 C ATOM 353 CG ASP A 22 15.107 -1.279 7.919 1.00 0.00 C ATOM 354 OD1 ASP A 22 15.300 -2.168 7.064 1.00 0.00 O ATOM 355 OD2 ASP A 22 16.006 -0.845 8.670 1.00 0.00 O ATOM 0 H ASP A 22 11.722 1.208 7.784 1.00 0.00 H new ATOM 0 HA ASP A 22 14.296 0.617 6.446 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.635 -0.167 9.003 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.985 -1.503 8.074 1.00 0.00 H new ATOM 360 N ALA A 23 12.897 -1.712 5.587 1.00 0.00 N ATOM 361 CA ALA A 23 12.207 -2.519 4.581 1.00 0.00 C ATOM 362 C ALA A 23 10.974 -3.205 5.161 1.00 0.00 C ATOM 363 O ALA A 23 9.844 -2.819 4.865 1.00 0.00 O ATOM 364 CB ALA A 23 13.156 -3.551 3.994 1.00 0.00 C ATOM 0 H ALA A 23 13.653 -2.199 6.068 1.00 0.00 H new ATOM 0 HA ALA A 23 11.873 -1.849 3.789 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.630 -4.145 3.247 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.000 -3.044 3.527 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.519 -4.204 4.787 1.00 0.00 H new ATOM 370 N GLU A 24 11.195 -4.218 5.998 1.00 0.00 N ATOM 371 CA GLU A 24 10.088 -4.941 6.622 1.00 0.00 C ATOM 372 C GLU A 24 9.217 -3.979 7.417 1.00 0.00 C ATOM 373 O GLU A 24 8.044 -4.243 7.673 1.00 0.00 O ATOM 374 CB GLU A 24 10.601 -6.049 7.536 1.00 0.00 C ATOM 375 CG GLU A 24 11.578 -6.998 6.858 1.00 0.00 C ATOM 376 CD GLU A 24 10.880 -8.056 6.028 1.00 0.00 C ATOM 377 OE1 GLU A 24 10.558 -7.773 4.855 1.00 0.00 O ATOM 378 OE2 GLU A 24 10.659 -9.170 6.549 1.00 0.00 O ATOM 0 H GLU A 24 12.122 -4.554 6.258 1.00 0.00 H new ATOM 0 HA GLU A 24 9.494 -5.397 5.830 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.087 -5.598 8.401 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.752 -6.622 7.910 1.00 0.00 H new ATOM 0 HG2 GLU A 24 12.251 -6.426 6.219 1.00 0.00 H new ATOM 0 HG3 GLU A 24 12.193 -7.483 7.616 1.00 0.00 H new ATOM 385 N THR A 25 9.798 -2.838 7.759 1.00 0.00 N ATOM 386 CA THR A 25 9.094 -1.793 8.470 1.00 0.00 C ATOM 387 C THR A 25 8.122 -1.167 7.498 1.00 0.00 C ATOM 388 O THR A 25 6.987 -0.863 7.838 1.00 0.00 O ATOM 389 CB THR A 25 10.070 -0.747 9.010 1.00 0.00 C ATOM 390 OG1 THR A 25 11.209 -1.370 9.577 1.00 0.00 O ATOM 391 CG2 THR A 25 9.463 0.148 10.068 1.00 0.00 C ATOM 0 H THR A 25 10.771 -2.615 7.549 1.00 0.00 H new ATOM 0 HA THR A 25 8.565 -2.206 9.329 1.00 0.00 H new ATOM 0 HB THR A 25 10.341 -0.134 8.150 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.744 -0.702 10.055 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.209 0.867 10.408 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.610 0.681 9.648 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.132 -0.458 10.911 1.00 0.00 H new ATOM 399 N ALA A 26 8.565 -1.051 6.251 1.00 0.00 N ATOM 400 CA ALA A 26 7.710 -0.546 5.202 1.00 0.00 C ATOM 401 C ALA A 26 6.678 -1.616 4.904 1.00 0.00 C ATOM 402 O ALA A 26 5.591 -1.341 4.403 1.00 0.00 O ATOM 403 CB ALA A 26 8.519 -0.221 3.954 1.00 0.00 C ATOM 0 H ALA A 26 9.507 -1.300 5.950 1.00 0.00 H new ATOM 0 HA ALA A 26 7.225 0.377 5.520 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.854 0.158 3.178 1.00 0.00 H new ATOM 0 HB2 ALA A 26 9.267 0.536 4.192 1.00 0.00 H new ATOM 0 HB3 ALA A 26 9.016 -1.123 3.598 1.00 0.00 H new ATOM 409 N ARG A 27 7.042 -2.850 5.246 1.00 0.00 N ATOM 410 CA ARG A 27 6.172 -3.992 5.049 1.00 0.00 C ATOM 411 C ARG A 27 5.126 -4.059 6.145 1.00 0.00 C ATOM 412 O ARG A 27 3.961 -4.316 5.873 1.00 0.00 O ATOM 413 CB ARG A 27 6.993 -5.286 5.020 1.00 0.00 C ATOM 414 CG ARG A 27 6.266 -6.455 4.375 1.00 0.00 C ATOM 415 CD ARG A 27 6.428 -6.444 2.862 1.00 0.00 C ATOM 416 NE ARG A 27 6.725 -7.774 2.332 1.00 0.00 N ATOM 417 CZ ARG A 27 5.802 -8.704 2.102 1.00 0.00 C ATOM 418 NH1 ARG A 27 4.522 -8.460 2.357 1.00 0.00 N ATOM 419 NH2 ARG A 27 6.160 -9.885 1.616 1.00 0.00 N ATOM 0 H ARG A 27 7.944 -3.079 5.664 1.00 0.00 H new ATOM 0 HA ARG A 27 5.663 -3.878 4.092 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.922 -5.105 4.480 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.265 -5.557 6.040 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.652 -7.392 4.777 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.207 -6.412 4.629 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.514 -6.067 2.403 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.229 -5.758 2.588 1.00 0.00 H new ATOM 0 HE ARG A 27 7.698 -8.002 2.126 1.00 0.00 H new ATOM 0 HH11 ARG A 27 4.240 -7.554 2.732 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.820 -9.178 2.178 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.142 -10.079 1.419 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.453 -10.599 1.439 1.00 0.00 H new ATOM 433 N ASN A 28 5.551 -3.828 7.382 1.00 0.00 N ATOM 434 CA ASN A 28 4.638 -3.876 8.523 1.00 0.00 C ATOM 435 C ASN A 28 4.054 -2.503 8.850 1.00 0.00 C ATOM 436 O ASN A 28 2.853 -2.368 9.060 1.00 0.00 O ATOM 437 CB ASN A 28 5.360 -4.435 9.750 1.00 0.00 C ATOM 438 CG ASN A 28 4.408 -4.742 10.889 1.00 0.00 C ATOM 439 OD1 ASN A 28 4.604 -4.290 12.017 1.00 0.00 O ATOM 440 ND2 ASN A 28 3.369 -5.519 10.600 1.00 0.00 N ATOM 0 H ASN A 28 6.517 -3.606 7.622 1.00 0.00 H new ATOM 0 HA ASN A 28 3.811 -4.532 8.250 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.894 -5.343 9.472 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.107 -3.717 10.088 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.696 -5.762 11.327 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.245 -5.872 9.651 1.00 0.00 H new ATOM 447 N ALA A 29 4.911 -1.493 8.912 1.00 0.00 N ATOM 448 CA ALA A 29 4.476 -0.137 9.238 1.00 0.00 C ATOM 449 C ALA A 29 3.605 0.472 8.143 1.00 0.00 C ATOM 450 O ALA A 29 2.533 1.011 8.422 1.00 0.00 O ATOM 451 CB ALA A 29 5.684 0.753 9.490 1.00 0.00 C ATOM 0 H ALA A 29 5.912 -1.585 8.741 1.00 0.00 H new ATOM 0 HA ALA A 29 3.869 -0.202 10.141 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.349 1.761 9.732 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.263 0.353 10.323 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.307 0.783 8.596 1.00 0.00 H new ATOM 457 N PHE A 30 4.075 0.408 6.904 1.00 0.00 N ATOM 458 CA PHE A 30 3.340 0.978 5.784 1.00 0.00 C ATOM 459 C PHE A 30 2.055 0.210 5.500 1.00 0.00 C ATOM 460 O PHE A 30 0.996 0.809 5.340 1.00 0.00 O ATOM 461 CB PHE A 30 4.225 1.009 4.537 1.00 0.00 C ATOM 462 CG PHE A 30 3.885 2.080 3.536 1.00 0.00 C ATOM 463 CD1 PHE A 30 3.133 3.195 3.883 1.00 0.00 C ATOM 464 CD2 PHE A 30 4.333 1.962 2.234 1.00 0.00 C ATOM 465 CE1 PHE A 30 2.844 4.167 2.945 1.00 0.00 C ATOM 466 CE2 PHE A 30 4.047 2.928 1.293 1.00 0.00 C ATOM 467 CZ PHE A 30 3.301 4.033 1.649 1.00 0.00 C ATOM 0 H PHE A 30 4.960 -0.032 6.650 1.00 0.00 H new ATOM 0 HA PHE A 30 3.061 1.996 6.054 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.261 1.142 4.849 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.163 0.039 4.043 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.771 3.303 4.895 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.917 1.099 1.949 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.261 5.032 3.225 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.406 2.820 0.280 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.075 4.792 0.915 1.00 0.00 H new ATOM 477 N ILE A 31 2.146 -1.117 5.420 1.00 0.00 N ATOM 478 CA ILE A 31 0.988 -1.935 5.136 1.00 0.00 C ATOM 479 C ILE A 31 -0.218 -1.573 5.998 1.00 0.00 C ATOM 480 O ILE A 31 -1.354 -1.650 5.541 1.00 0.00 O ATOM 481 CB ILE A 31 1.334 -3.410 5.315 1.00 0.00 C ATOM 482 CG1 ILE A 31 0.274 -4.287 4.687 1.00 0.00 C ATOM 483 CG2 ILE A 31 1.537 -3.765 6.768 1.00 0.00 C ATOM 484 CD1 ILE A 31 0.876 -5.418 3.903 1.00 0.00 C ATOM 0 H ILE A 31 3.012 -1.639 5.549 1.00 0.00 H new ATOM 0 HA ILE A 31 0.708 -1.742 4.100 1.00 0.00 H new ATOM 0 HB ILE A 31 2.279 -3.591 4.803 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.373 -4.689 5.466 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.354 -3.684 4.031 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.782 -4.824 6.853 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.353 -3.170 7.177 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.623 -3.558 7.324 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.081 -6.024 3.469 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.502 -5.016 3.107 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.483 -6.037 4.564 1.00 0.00 H new ATOM 496 N GLN A 32 0.027 -1.175 7.240 1.00 0.00 N ATOM 497 CA GLN A 32 -1.062 -0.806 8.142 1.00 0.00 C ATOM 498 C GLN A 32 -1.701 0.504 7.706 1.00 0.00 C ATOM 499 O GLN A 32 -2.925 0.634 7.680 1.00 0.00 O ATOM 500 CB GLN A 32 -0.561 -0.678 9.581 1.00 0.00 C ATOM 501 CG GLN A 32 0.421 -1.762 9.985 1.00 0.00 C ATOM 502 CD GLN A 32 -0.091 -2.621 11.124 1.00 0.00 C ATOM 503 OE1 GLN A 32 -1.296 -2.701 11.366 1.00 0.00 O ATOM 504 NE2 GLN A 32 0.825 -3.271 11.834 1.00 0.00 N ATOM 0 H GLN A 32 0.960 -1.099 7.645 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.809 -1.598 8.099 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.086 0.295 9.705 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.415 -0.704 10.257 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.631 -2.396 9.123 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.364 -1.301 10.279 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.813 -3.177 11.600 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.540 -3.864 12.613 1.00 0.00 H new ATOM 513 N SER A 33 -0.862 1.473 7.369 1.00 0.00 N ATOM 514 CA SER A 33 -1.334 2.780 6.938 1.00 0.00 C ATOM 515 C SER A 33 -1.866 2.717 5.515 1.00 0.00 C ATOM 516 O SER A 33 -2.916 3.281 5.211 1.00 0.00 O ATOM 517 CB SER A 33 -0.214 3.815 7.038 1.00 0.00 C ATOM 518 OG SER A 33 -0.634 5.072 6.535 1.00 0.00 O ATOM 0 H SER A 33 0.153 1.377 7.386 1.00 0.00 H new ATOM 0 HA SER A 33 -2.147 3.082 7.598 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.096 3.921 8.078 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.656 3.469 6.480 1.00 0.00 H new ATOM 0 HG SER A 33 0.100 5.717 6.612 1.00 0.00 H new ATOM 524 N LEU A 34 -1.147 2.017 4.648 1.00 0.00 N ATOM 525 CA LEU A 34 -1.574 1.879 3.267 1.00 0.00 C ATOM 526 C LEU A 34 -2.905 1.157 3.229 1.00 0.00 C ATOM 527 O LEU A 34 -3.788 1.491 2.440 1.00 0.00 O ATOM 528 CB LEU A 34 -0.493 1.160 2.442 1.00 0.00 C ATOM 529 CG LEU A 34 -0.921 -0.015 1.544 1.00 0.00 C ATOM 530 CD1 LEU A 34 -1.340 -1.223 2.362 1.00 0.00 C ATOM 531 CD2 LEU A 34 -2.034 0.383 0.615 1.00 0.00 C ATOM 0 H LEU A 34 -0.274 1.541 4.875 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.711 2.862 2.816 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.009 1.903 1.809 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.263 0.791 3.135 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.050 -0.289 0.949 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.635 -2.031 1.693 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.505 -1.551 2.981 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.182 -0.956 3.001 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.313 -0.469 -0.005 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.897 0.705 1.198 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.701 1.202 -0.022 1.00 0.00 H new ATOM 543 N LYS A 35 -3.058 0.199 4.127 1.00 0.00 N ATOM 544 CA LYS A 35 -4.299 -0.536 4.231 1.00 0.00 C ATOM 545 C LYS A 35 -5.305 0.319 4.971 1.00 0.00 C ATOM 546 O LYS A 35 -6.508 0.245 4.728 1.00 0.00 O ATOM 547 CB LYS A 35 -4.085 -1.851 4.958 1.00 0.00 C ATOM 548 CG LYS A 35 -3.504 -2.937 4.068 1.00 0.00 C ATOM 549 CD LYS A 35 -4.144 -4.288 4.345 1.00 0.00 C ATOM 550 CE LYS A 35 -3.123 -5.412 4.282 1.00 0.00 C ATOM 551 NZ LYS A 35 -2.424 -5.456 2.968 1.00 0.00 N ATOM 0 H LYS A 35 -2.338 -0.085 4.791 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.672 -0.766 3.233 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.417 -1.687 5.804 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.037 -2.193 5.365 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.654 -2.670 3.022 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.428 -3.003 4.229 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.612 -4.275 5.329 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.935 -4.473 3.618 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.390 -5.282 5.078 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.621 -6.365 4.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.106 -6.428 2.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.076 -5.150 2.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.601 -4.821 2.991 1.00 0.00 H new ATOM 565 N ASP A 36 -4.798 1.168 5.860 1.00 0.00 N ATOM 566 CA ASP A 36 -5.663 2.071 6.602 1.00 0.00 C ATOM 567 C ASP A 36 -6.562 2.820 5.623 1.00 0.00 C ATOM 568 O ASP A 36 -7.680 3.211 5.957 1.00 0.00 O ATOM 569 CB ASP A 36 -4.837 3.062 7.423 1.00 0.00 C ATOM 570 CG ASP A 36 -5.662 3.759 8.485 1.00 0.00 C ATOM 571 OD1 ASP A 36 -6.644 3.154 8.967 1.00 0.00 O ATOM 572 OD2 ASP A 36 -5.329 4.910 8.837 1.00 0.00 O ATOM 0 H ASP A 36 -3.805 1.248 6.080 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.275 1.490 7.292 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.009 2.536 7.897 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.402 3.807 6.757 1.00 0.00 H new ATOM 577 N ASP A 37 -6.060 2.996 4.396 1.00 0.00 N ATOM 578 CA ASP A 37 -6.815 3.677 3.352 1.00 0.00 C ATOM 579 C ASP A 37 -7.588 2.672 2.499 1.00 0.00 C ATOM 580 O ASP A 37 -8.785 2.836 2.260 1.00 0.00 O ATOM 581 CB ASP A 37 -5.874 4.499 2.471 1.00 0.00 C ATOM 582 CG ASP A 37 -5.929 5.981 2.794 1.00 0.00 C ATOM 583 OD1 ASP A 37 -7.045 6.500 3.004 1.00 0.00 O ATOM 584 OD2 ASP A 37 -4.857 6.620 2.835 1.00 0.00 O ATOM 0 H ASP A 37 -5.136 2.675 4.107 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.531 4.347 3.829 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.853 4.139 2.599 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.136 4.348 1.424 1.00 0.00 H new ATOM 589 N GLY A 38 -6.893 1.631 2.042 1.00 0.00 N ATOM 590 CA GLY A 38 -7.525 0.612 1.219 1.00 0.00 C ATOM 591 C GLY A 38 -7.192 -0.795 1.685 1.00 0.00 C ATOM 592 O GLY A 38 -6.723 -1.623 0.902 1.00 0.00 O ATOM 0 H GLY A 38 -5.902 1.475 2.228 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.606 0.752 1.238 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.206 0.735 0.184 1.00 0.00 H new ATOM 596 N VAL A 39 -7.430 -1.058 2.964 1.00 0.00 N ATOM 597 CA VAL A 39 -7.153 -2.365 3.560 1.00 0.00 C ATOM 598 C VAL A 39 -7.765 -3.501 2.745 1.00 0.00 C ATOM 599 O VAL A 39 -7.145 -4.552 2.574 1.00 0.00 O ATOM 600 CB VAL A 39 -7.683 -2.450 5.013 1.00 0.00 C ATOM 601 CG1 VAL A 39 -8.988 -1.679 5.168 1.00 0.00 C ATOM 602 CG2 VAL A 39 -7.869 -3.900 5.431 1.00 0.00 C ATOM 0 H VAL A 39 -7.818 -0.377 3.617 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.069 -2.475 3.564 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.941 -1.992 5.667 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.336 -1.756 6.198 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.823 -0.631 4.919 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -9.740 -2.097 4.499 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.242 -3.939 6.455 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.585 -4.381 4.765 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.913 -4.421 5.373 1.00 0.00 H new ATOM 612 N GLN A 40 -8.992 -3.287 2.283 1.00 0.00 N ATOM 613 CA GLN A 40 -9.744 -4.284 1.501 1.00 0.00 C ATOM 614 C GLN A 40 -8.836 -5.164 0.644 1.00 0.00 C ATOM 615 O GLN A 40 -9.152 -6.323 0.377 1.00 0.00 O ATOM 616 CB GLN A 40 -10.762 -3.593 0.593 1.00 0.00 C ATOM 617 CG GLN A 40 -11.370 -2.334 1.188 1.00 0.00 C ATOM 618 CD GLN A 40 -12.578 -1.849 0.420 1.00 0.00 C ATOM 619 OE1 GLN A 40 -13.106 -2.555 -0.439 1.00 0.00 O ATOM 620 NE2 GLN A 40 -13.027 -0.634 0.722 1.00 0.00 N ATOM 0 H GLN A 40 -9.502 -2.417 2.436 1.00 0.00 H new ATOM 0 HA GLN A 40 -10.252 -4.923 2.223 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.278 -3.339 -0.350 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.562 -4.296 0.362 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -11.656 -2.527 2.222 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -10.617 -1.546 1.207 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -12.560 -0.082 1.441 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -13.839 -0.255 0.235 1.00 0.00 H new ATOM 629 N GLY A 41 -7.717 -4.604 0.211 1.00 0.00 N ATOM 630 CA GLY A 41 -6.790 -5.352 -0.619 1.00 0.00 C ATOM 631 C GLY A 41 -5.501 -5.705 0.097 1.00 0.00 C ATOM 632 O GLY A 41 -5.150 -5.094 1.107 1.00 0.00 O ATOM 0 H GLY A 41 -7.432 -3.647 0.418 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.273 -6.269 -0.957 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.556 -4.768 -1.509 1.00 0.00 H new ATOM 636 N VAL A 42 -4.785 -6.678 -0.452 1.00 0.00 N ATOM 637 CA VAL A 42 -3.508 -7.112 0.106 1.00 0.00 C ATOM 638 C VAL A 42 -2.406 -6.837 -0.904 1.00 0.00 C ATOM 639 O VAL A 42 -2.596 -7.072 -2.099 1.00 0.00 O ATOM 640 CB VAL A 42 -3.518 -8.611 0.466 1.00 0.00 C ATOM 641 CG1 VAL A 42 -3.675 -9.463 -0.782 1.00 0.00 C ATOM 642 CG2 VAL A 42 -2.254 -8.988 1.224 1.00 0.00 C ATOM 0 H VAL A 42 -5.069 -7.186 -1.290 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.331 -6.554 1.025 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.373 -8.802 1.115 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.679 -10.517 -0.505 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.614 -9.214 -1.277 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.845 -9.270 -1.461 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.280 -10.050 1.469 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.382 -8.780 0.604 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.193 -8.405 2.143 1.00 0.00 H new ATOM 652 N TRP A 43 -1.276 -6.297 -0.459 1.00 0.00 N ATOM 653 CA TRP A 43 -0.221 -5.971 -1.407 1.00 0.00 C ATOM 654 C TRP A 43 0.841 -7.041 -1.584 1.00 0.00 C ATOM 655 O TRP A 43 1.070 -7.892 -0.724 1.00 0.00 O ATOM 656 CB TRP A 43 0.444 -4.632 -1.068 1.00 0.00 C ATOM 657 CG TRP A 43 1.412 -4.637 0.091 1.00 0.00 C ATOM 658 CD1 TRP A 43 2.161 -5.674 0.586 1.00 0.00 C ATOM 659 CD2 TRP A 43 1.749 -3.502 0.884 1.00 0.00 C ATOM 660 NE1 TRP A 43 2.934 -5.238 1.634 1.00 0.00 N ATOM 661 CE2 TRP A 43 2.696 -3.906 1.833 1.00 0.00 C ATOM 662 CE3 TRP A 43 1.332 -2.178 0.872 1.00 0.00 C ATOM 663 CZ2 TRP A 43 3.235 -3.025 2.763 1.00 0.00 C ATOM 664 CZ3 TRP A 43 1.863 -1.302 1.794 1.00 0.00 C ATOM 665 CH2 TRP A 43 2.803 -1.722 2.727 1.00 0.00 C ATOM 0 H TRP A 43 -1.072 -6.082 0.517 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.738 -5.901 -2.364 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.973 -4.280 -1.953 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.340 -3.905 -0.855 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.145 -6.685 0.207 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.580 -5.813 2.175 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.603 -1.840 0.151 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.966 -3.353 3.487 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.543 -0.271 1.791 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.201 -1.011 3.436 1.00 0.00 H new ATOM 676 N THR A 44 1.508 -6.929 -2.725 1.00 0.00 N ATOM 677 CA THR A 44 2.609 -7.790 -3.106 1.00 0.00 C ATOM 678 C THR A 44 3.752 -6.895 -3.554 1.00 0.00 C ATOM 679 O THR A 44 3.758 -6.400 -4.681 1.00 0.00 O ATOM 680 CB THR A 44 2.196 -8.745 -4.222 1.00 0.00 C ATOM 681 OG1 THR A 44 1.056 -8.258 -4.908 1.00 0.00 O ATOM 682 CG2 THR A 44 1.871 -10.123 -3.703 1.00 0.00 C ATOM 0 H THR A 44 1.290 -6.219 -3.424 1.00 0.00 H new ATOM 0 HA THR A 44 2.917 -8.407 -2.262 1.00 0.00 H new ATOM 0 HB THR A 44 3.050 -8.809 -4.896 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.810 -8.885 -5.620 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.583 -10.766 -4.534 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.747 -10.541 -3.208 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.048 -10.059 -2.991 1.00 0.00 H new ATOM 690 N TYR A 45 4.683 -6.633 -2.650 1.00 0.00 N ATOM 691 CA TYR A 45 5.788 -5.733 -2.951 1.00 0.00 C ATOM 692 C TYR A 45 7.032 -6.462 -3.439 1.00 0.00 C ATOM 693 O TYR A 45 7.327 -7.580 -3.019 1.00 0.00 O ATOM 694 CB TYR A 45 6.103 -4.861 -1.727 1.00 0.00 C ATOM 695 CG TYR A 45 7.568 -4.590 -1.464 1.00 0.00 C ATOM 696 CD1 TYR A 45 8.453 -5.609 -1.124 1.00 0.00 C ATOM 697 CD2 TYR A 45 8.059 -3.293 -1.547 1.00 0.00 C ATOM 698 CE1 TYR A 45 9.783 -5.341 -0.877 1.00 0.00 C ATOM 699 CE2 TYR A 45 9.389 -3.021 -1.303 1.00 0.00 C ATOM 700 CZ TYR A 45 10.247 -4.048 -0.969 1.00 0.00 C ATOM 701 OH TYR A 45 11.575 -3.778 -0.726 1.00 0.00 O ATOM 0 H TYR A 45 4.697 -7.026 -1.709 1.00 0.00 H new ATOM 0 HA TYR A 45 5.470 -5.095 -3.775 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.593 -3.905 -1.846 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.679 -5.341 -0.845 1.00 0.00 H new ATOM 0 HD1 TYR A 45 8.093 -6.625 -1.053 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.390 -2.486 -1.806 1.00 0.00 H new ATOM 0 HE1 TYR A 45 10.458 -6.142 -0.613 1.00 0.00 H new ATOM 0 HE2 TYR A 45 9.757 -2.008 -1.373 1.00 0.00 H new ATOM 0 HH TYR A 45 12.094 -4.607 -0.785 1.00 0.00 H new ATOM 711 N ASP A 46 7.761 -5.788 -4.319 1.00 0.00 N ATOM 712 CA ASP A 46 8.993 -6.314 -4.875 1.00 0.00 C ATOM 713 C ASP A 46 10.189 -5.618 -4.239 1.00 0.00 C ATOM 714 O ASP A 46 10.054 -4.532 -3.670 1.00 0.00 O ATOM 715 CB ASP A 46 9.014 -6.107 -6.387 1.00 0.00 C ATOM 716 CG ASP A 46 9.391 -7.365 -7.135 1.00 0.00 C ATOM 717 OD1 ASP A 46 8.522 -8.250 -7.291 1.00 0.00 O ATOM 718 OD2 ASP A 46 10.559 -7.472 -7.573 1.00 0.00 O ATOM 0 H ASP A 46 7.512 -4.861 -4.665 1.00 0.00 H new ATOM 0 HA ASP A 46 9.049 -7.382 -4.663 1.00 0.00 H new ATOM 0 HB2 ASP A 46 8.032 -5.771 -6.719 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.722 -5.315 -6.633 1.00 0.00 H new ATOM 723 N ASP A 47 11.354 -6.233 -4.360 1.00 0.00 N ATOM 724 CA ASP A 47 12.576 -5.668 -3.818 1.00 0.00 C ATOM 725 C ASP A 47 13.297 -4.914 -4.917 1.00 0.00 C ATOM 726 O ASP A 47 13.920 -3.879 -4.692 1.00 0.00 O ATOM 727 CB ASP A 47 13.463 -6.784 -3.278 1.00 0.00 C ATOM 728 CG ASP A 47 13.774 -6.619 -1.803 1.00 0.00 C ATOM 729 OD1 ASP A 47 12.820 -6.550 -0.999 1.00 0.00 O ATOM 730 OD2 ASP A 47 14.971 -6.560 -1.451 1.00 0.00 O ATOM 0 H ASP A 47 11.478 -7.129 -4.832 1.00 0.00 H new ATOM 0 HA ASP A 47 12.340 -4.985 -3.002 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.971 -7.743 -3.437 1.00 0.00 H new ATOM 0 HB3 ASP A 47 14.396 -6.807 -3.842 1.00 0.00 H new ATOM 735 N ALA A 48 13.172 -5.454 -6.111 1.00 0.00 N ATOM 736 CA ALA A 48 13.768 -4.873 -7.295 1.00 0.00 C ATOM 737 C ALA A 48 13.225 -3.470 -7.529 1.00 0.00 C ATOM 738 O ALA A 48 13.942 -2.574 -7.975 1.00 0.00 O ATOM 739 CB ALA A 48 13.455 -5.761 -8.477 1.00 0.00 C ATOM 0 H ALA A 48 12.651 -6.313 -6.288 1.00 0.00 H new ATOM 0 HA ALA A 48 14.848 -4.798 -7.165 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.898 -5.337 -9.378 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.867 -6.755 -8.304 1.00 0.00 H new ATOM 0 HB3 ALA A 48 12.375 -5.832 -8.602 1.00 0.00 H new ATOM 745 N THR A 49 11.943 -3.307 -7.236 1.00 0.00 N ATOM 746 CA THR A 49 11.269 -2.033 -7.420 1.00 0.00 C ATOM 747 C THR A 49 11.142 -1.287 -6.097 1.00 0.00 C ATOM 748 O THR A 49 11.275 -0.065 -6.049 1.00 0.00 O ATOM 749 CB THR A 49 9.882 -2.260 -8.022 1.00 0.00 C ATOM 750 OG1 THR A 49 8.977 -2.719 -7.035 1.00 0.00 O ATOM 751 CG2 THR A 49 9.877 -3.266 -9.148 1.00 0.00 C ATOM 0 H THR A 49 11.346 -4.048 -6.867 1.00 0.00 H new ATOM 0 HA THR A 49 11.866 -1.426 -8.101 1.00 0.00 H new ATOM 0 HB THR A 49 9.578 -1.292 -8.419 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.580 -1.951 -6.573 1.00 0.00 H new ATOM 0 HG21 THR A 49 8.862 -3.380 -9.530 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.529 -2.919 -9.949 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.236 -4.227 -8.779 1.00 0.00 H new ATOM 759 N LYS A 50 10.872 -2.035 -5.026 1.00 0.00 N ATOM 760 CA LYS A 50 10.713 -1.458 -3.692 1.00 0.00 C ATOM 761 C LYS A 50 9.325 -0.855 -3.549 1.00 0.00 C ATOM 762 O LYS A 50 9.139 0.202 -2.937 1.00 0.00 O ATOM 763 CB LYS A 50 11.768 -0.392 -3.427 1.00 0.00 C ATOM 764 CG LYS A 50 13.165 -0.789 -3.881 1.00 0.00 C ATOM 765 CD LYS A 50 13.859 0.349 -4.614 1.00 0.00 C ATOM 766 CE LYS A 50 14.679 -0.168 -5.782 1.00 0.00 C ATOM 767 NZ LYS A 50 15.813 -1.023 -5.335 1.00 0.00 N ATOM 0 H LYS A 50 10.758 -3.048 -5.058 1.00 0.00 H new ATOM 0 HA LYS A 50 10.840 -2.256 -2.960 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.478 0.528 -3.935 1.00 0.00 H new ATOM 0 HB3 LYS A 50 11.791 -0.173 -2.359 1.00 0.00 H new ATOM 0 HG2 LYS A 50 13.760 -1.082 -3.016 1.00 0.00 H new ATOM 0 HG3 LYS A 50 13.103 -1.659 -4.534 1.00 0.00 H new ATOM 0 HD2 LYS A 50 13.115 1.059 -4.975 1.00 0.00 H new ATOM 0 HD3 LYS A 50 14.506 0.889 -3.923 1.00 0.00 H new ATOM 0 HE2 LYS A 50 14.036 -0.740 -6.451 1.00 0.00 H new ATOM 0 HE3 LYS A 50 15.065 0.675 -6.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 16.346 -1.354 -6.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 16.442 -0.471 -4.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 15.445 -1.842 -4.811 1.00 0.00 H new ATOM 781 N THR A 51 8.356 -1.527 -4.143 1.00 0.00 N ATOM 782 CA THR A 51 6.979 -1.066 -4.117 1.00 0.00 C ATOM 783 C THR A 51 6.008 -2.209 -3.868 1.00 0.00 C ATOM 784 O THR A 51 6.266 -3.346 -4.260 1.00 0.00 O ATOM 785 CB THR A 51 6.645 -0.382 -5.439 1.00 0.00 C ATOM 786 OG1 THR A 51 7.557 -0.768 -6.452 1.00 0.00 O ATOM 787 CG2 THR A 51 6.674 1.122 -5.348 1.00 0.00 C ATOM 0 H THR A 51 8.498 -2.399 -4.652 1.00 0.00 H new ATOM 0 HA THR A 51 6.876 -0.358 -3.295 1.00 0.00 H new ATOM 0 HB THR A 51 5.631 -0.700 -5.683 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.323 -0.319 -7.291 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.428 1.550 -6.320 1.00 0.00 H new ATOM 0 HG22 THR A 51 5.945 1.456 -4.610 1.00 0.00 H new ATOM 0 HG23 THR A 51 7.670 1.449 -5.049 1.00 0.00 H new ATOM 795 N PHE A 52 4.878 -1.894 -3.239 1.00 0.00 N ATOM 796 CA PHE A 52 3.850 -2.889 -2.964 1.00 0.00 C ATOM 797 C PHE A 52 2.548 -2.497 -3.643 1.00 0.00 C ATOM 798 O PHE A 52 2.287 -1.318 -3.866 1.00 0.00 O ATOM 799 CB PHE A 52 3.617 -3.074 -1.452 1.00 0.00 C ATOM 800 CG PHE A 52 4.557 -2.301 -0.561 1.00 0.00 C ATOM 801 CD1 PHE A 52 4.639 -0.923 -0.640 1.00 0.00 C ATOM 802 CD2 PHE A 52 5.369 -2.964 0.351 1.00 0.00 C ATOM 803 CE1 PHE A 52 5.512 -0.223 0.165 1.00 0.00 C ATOM 804 CE2 PHE A 52 6.238 -2.268 1.156 1.00 0.00 C ATOM 805 CZ PHE A 52 6.313 -0.898 1.064 1.00 0.00 C ATOM 0 H PHE A 52 4.653 -0.955 -2.910 1.00 0.00 H new ATOM 0 HA PHE A 52 4.200 -3.840 -3.365 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.594 -2.778 -1.219 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.704 -4.134 -1.214 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.013 -0.390 -1.340 1.00 0.00 H new ATOM 0 HD2 PHE A 52 5.316 -4.040 0.428 1.00 0.00 H new ATOM 0 HE1 PHE A 52 5.569 0.853 0.092 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.862 -2.797 1.861 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.998 -0.351 1.695 1.00 0.00 H new ATOM 815 N THR A 53 1.735 -3.488 -3.976 1.00 0.00 N ATOM 816 CA THR A 53 0.462 -3.233 -4.627 1.00 0.00 C ATOM 817 C THR A 53 -0.669 -3.889 -3.837 1.00 0.00 C ATOM 818 O THR A 53 -0.871 -5.097 -3.933 1.00 0.00 O ATOM 819 CB THR A 53 0.501 -3.767 -6.065 1.00 0.00 C ATOM 820 OG1 THR A 53 1.166 -2.856 -6.920 1.00 0.00 O ATOM 821 CG2 THR A 53 -0.867 -4.032 -6.654 1.00 0.00 C ATOM 0 H THR A 53 1.935 -4.474 -3.806 1.00 0.00 H new ATOM 0 HA THR A 53 0.280 -2.159 -4.659 1.00 0.00 H new ATOM 0 HB THR A 53 1.035 -4.715 -6.000 1.00 0.00 H new ATOM 0 HG1 THR A 53 1.182 -3.215 -7.832 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.759 -4.407 -7.672 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.387 -4.773 -6.047 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.443 -3.106 -6.668 1.00 0.00 H new ATOM 829 N VAL A 54 -1.410 -3.094 -3.059 1.00 0.00 N ATOM 830 CA VAL A 54 -2.506 -3.635 -2.258 1.00 0.00 C ATOM 831 C VAL A 54 -3.701 -3.956 -3.144 1.00 0.00 C ATOM 832 O VAL A 54 -4.520 -3.098 -3.458 1.00 0.00 O ATOM 833 CB VAL A 54 -2.919 -2.668 -1.113 1.00 0.00 C ATOM 834 CG1 VAL A 54 -4.421 -2.682 -0.853 1.00 0.00 C ATOM 835 CG2 VAL A 54 -2.175 -3.022 0.161 1.00 0.00 C ATOM 0 H VAL A 54 -1.272 -2.087 -2.969 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.152 -4.555 -1.794 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.652 -1.661 -1.432 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.657 -1.990 -0.045 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.950 -2.378 -1.757 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.732 -3.688 -0.572 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.471 -2.339 0.957 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.417 -4.044 0.451 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.102 -2.937 -0.009 1.00 0.00 H new ATOM 845 N GLN A 55 -3.776 -5.208 -3.559 1.00 0.00 N ATOM 846 CA GLN A 55 -4.839 -5.664 -4.425 1.00 0.00 C ATOM 847 C GLN A 55 -5.841 -6.532 -3.668 1.00 0.00 C ATOM 848 O GLN A 55 -5.464 -7.449 -2.940 1.00 0.00 O ATOM 849 CB GLN A 55 -4.224 -6.430 -5.595 1.00 0.00 C ATOM 850 CG GLN A 55 -5.129 -7.494 -6.194 1.00 0.00 C ATOM 851 CD GLN A 55 -4.873 -7.719 -7.670 1.00 0.00 C ATOM 852 OE1 GLN A 55 -3.743 -7.592 -8.143 1.00 0.00 O ATOM 853 NE2 GLN A 55 -5.922 -8.057 -8.409 1.00 0.00 N ATOM 0 H GLN A 55 -3.103 -5.931 -3.305 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.390 -4.802 -4.801 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -3.953 -5.720 -6.376 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.301 -6.903 -5.259 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -4.984 -8.432 -5.658 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -6.169 -7.202 -6.051 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.841 -8.151 -7.977 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -5.809 -8.222 -9.409 1.00 0.00 H new ATOM 862 N ALA A 56 -7.119 -6.230 -3.857 1.00 0.00 N ATOM 863 CA ALA A 56 -8.190 -6.977 -3.205 1.00 0.00 C ATOM 864 C ALA A 56 -8.777 -8.024 -4.146 1.00 0.00 C ATOM 865 O ALA A 56 -9.345 -7.632 -5.186 1.00 0.00 O ATOM 866 CB ALA A 56 -9.277 -6.029 -2.724 1.00 0.00 C ATOM 867 OXT ALA A 56 -8.663 -9.228 -3.834 1.00 0.00 O ATOM 0 H ALA A 56 -7.441 -5.471 -4.458 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.768 -7.494 -2.343 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -10.069 -6.600 -2.240 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.853 -5.321 -2.012 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.689 -5.486 -3.575 1.00 0.00 H new