USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 479 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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0363 USER MOD Single : A 7 TYR OH : rot 180:sc= 0.236 USER MOD Single : A 13 SER OG : rot 109:sc= 1.24 USER MOD Single : A 14 CYS SG : rot 180:sc= 0.0185 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.0666 X(o=-0.067,f=-0.057) USER MOD Single : A 17 CYS SG : rot 177:sc= 0.187 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.309 X(o=-0.31,f=-0.3) USER MOD Single : A 26 LYS NZ :NH3+ -174:sc= 1.1 (180deg=0.939) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.117 K(o=-0.12,f=-1.7!) USER MOD Single : A 41 SER OG : rot 34:sc= 0.108 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 83:sc= 0.0467 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.158 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc=-0.00106 X(o=-0.0011,f=-0.0071) USER MOD Single : A 53 GLN : amide:sc= -1.47 K(o=-1.5,f=-3.4!) USER MOD Single : A 56 GLN : amide:sc= -0.394 K(o=-0.39,f=-5.6!) USER MOD Single : A 62 HIS : no HE2:sc= -0.206 K(o=-0.21,f=-2.3) USER MOD Single : A 64 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.00321) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 -10.688 -5.613 -7.089 1.00 0.61 N ATOM 46 CA LYS A 4 -9.828 -4.495 -6.755 1.00 0.50 C ATOM 47 C LYS A 4 -10.401 -3.746 -5.561 1.00 0.44 C ATOM 48 O LYS A 4 -11.617 -3.644 -5.395 1.00 0.65 O ATOM 49 CB LYS A 4 -9.708 -3.571 -7.974 1.00 0.80 C ATOM 50 CG LYS A 4 -11.049 -3.063 -8.536 1.00 1.09 C ATOM 51 CD LYS A 4 -10.843 -2.574 -9.976 1.00 2.02 C ATOM 52 CE LYS A 4 -12.189 -2.281 -10.653 1.00 2.65 C ATOM 53 NZ LYS A 4 -12.041 -2.088 -12.111 1.00 4.23 N ATOM 0 HA LYS A 4 -8.835 -4.855 -6.487 1.00 0.50 H new ATOM 0 HB2 LYS A 4 -9.096 -2.711 -7.701 1.00 0.80 H new ATOM 0 HB3 LYS A 4 -9.177 -4.103 -8.764 1.00 0.80 H new ATOM 0 HG2 LYS A 4 -11.791 -3.861 -8.513 1.00 1.09 H new ATOM 0 HG3 LYS A 4 -11.433 -2.253 -7.916 1.00 1.09 H new ATOM 0 HD2 LYS A 4 -10.229 -1.674 -9.974 1.00 2.02 H new ATOM 0 HD3 LYS A 4 -10.301 -3.328 -10.546 1.00 2.02 H new ATOM 0 HE2 LYS A 4 -12.878 -3.104 -10.464 1.00 2.65 H new ATOM 0 HE3 LYS A 4 -12.631 -1.388 -10.211 1.00 2.65 H new ATOM 0 HZ1 LYS A 4 -12.972 -1.892 -12.532 1.00 4.23 H new ATOM 0 HZ2 LYS A 4 -11.404 -1.286 -12.292 1.00 4.23 H new ATOM 0 HZ3 LYS A 4 -11.643 -2.949 -12.537 1.00 4.23 H new ATOM 67 N THR A 5 -9.525 -3.239 -4.697 1.00 0.35 N ATOM 68 CA THR A 5 -9.949 -2.516 -3.508 1.00 0.37 C ATOM 69 C THR A 5 -8.939 -1.449 -3.217 1.00 0.31 C ATOM 70 O THR A 5 -7.744 -1.664 -3.409 1.00 0.46 O ATOM 71 CB THR A 5 -10.099 -3.469 -2.315 1.00 0.50 C ATOM 72 OG1 THR A 5 -11.145 -4.322 -2.669 1.00 0.74 O ATOM 73 CG2 THR A 5 -10.508 -2.771 -1.012 1.00 0.60 C ATOM 0 H THR A 5 -8.513 -3.318 -4.802 1.00 0.35 H new ATOM 0 HA THR A 5 -10.924 -2.060 -3.682 1.00 0.37 H new ATOM 0 HB THR A 5 -9.141 -3.954 -2.126 1.00 0.50 H new ATOM 0 HG1 THR A 5 -11.299 -4.967 -1.948 1.00 0.74 H new ATOM 0 HG21 THR A 5 -10.594 -3.510 -0.215 1.00 0.60 H new ATOM 0 HG22 THR A 5 -9.753 -2.032 -0.742 1.00 0.60 H new ATOM 0 HG23 THR A 5 -11.468 -2.274 -1.151 1.00 0.60 H new ATOM 81 N VAL A 6 -9.441 -0.311 -2.741 1.00 0.48 N ATOM 82 CA VAL A 6 -8.622 0.726 -2.193 1.00 0.41 C ATOM 83 C VAL A 6 -8.936 0.930 -0.720 1.00 0.40 C ATOM 84 O VAL A 6 -10.096 0.929 -0.315 1.00 0.61 O ATOM 85 CB VAL A 6 -8.685 1.980 -3.077 1.00 0.50 C ATOM 86 CG1 VAL A 6 -10.083 2.343 -3.576 1.00 0.69 C ATOM 87 CG2 VAL A 6 -8.037 3.211 -2.433 1.00 0.43 C ATOM 0 H VAL A 6 -10.438 -0.098 -2.733 1.00 0.48 H new ATOM 0 HA VAL A 6 -7.571 0.436 -2.206 1.00 0.41 H new ATOM 0 HB VAL A 6 -8.098 1.689 -3.948 1.00 0.50 H new ATOM 0 HG11 VAL A 6 -10.028 3.241 -4.191 1.00 0.69 H new ATOM 0 HG12 VAL A 6 -10.483 1.521 -4.169 1.00 0.69 H new ATOM 0 HG13 VAL A 6 -10.737 2.527 -2.724 1.00 0.69 H new ATOM 0 HG21 VAL A 6 -8.117 4.061 -3.111 1.00 0.43 H new ATOM 0 HG22 VAL A 6 -8.547 3.444 -1.498 1.00 0.43 H new ATOM 0 HG23 VAL A 6 -6.986 3.005 -2.231 1.00 0.43 H new ATOM 97 N TYR A 7 -7.869 1.033 0.068 1.00 0.24 N ATOM 98 CA TYR A 7 -7.891 1.178 1.511 1.00 0.27 C ATOM 99 C TYR A 7 -7.283 2.542 1.821 1.00 0.30 C ATOM 100 O TYR A 7 -6.625 3.119 0.951 1.00 0.47 O ATOM 101 CB TYR A 7 -7.064 0.054 2.149 1.00 0.26 C ATOM 102 CG TYR A 7 -7.410 -1.365 1.724 1.00 0.31 C ATOM 103 CD1 TYR A 7 -7.038 -1.844 0.450 1.00 1.72 C ATOM 104 CD2 TYR A 7 -7.929 -2.265 2.673 1.00 2.01 C ATOM 105 CE1 TYR A 7 -7.224 -3.197 0.119 1.00 1.66 C ATOM 106 CE2 TYR A 7 -8.116 -3.617 2.340 1.00 2.08 C ATOM 107 CZ TYR A 7 -7.756 -4.084 1.067 1.00 0.47 C ATOM 108 OH TYR A 7 -7.707 -5.427 0.845 1.00 0.59 O ATOM 0 H TYR A 7 -6.921 1.016 -0.307 1.00 0.24 H new ATOM 0 HA TYR A 7 -8.903 1.112 1.910 1.00 0.27 H new ATOM 0 HB2 TYR A 7 -6.013 0.232 1.922 1.00 0.26 H new ATOM 0 HB3 TYR A 7 -7.172 0.122 3.231 1.00 0.26 H new ATOM 0 HD1 TYR A 7 -6.608 -1.168 -0.274 1.00 1.72 H new ATOM 0 HD2 TYR A 7 -8.185 -1.915 3.662 1.00 2.01 H new ATOM 0 HE1 TYR A 7 -6.958 -3.554 -0.865 1.00 1.66 H new ATOM 0 HE2 TYR A 7 -8.537 -4.298 3.065 1.00 2.08 H new ATOM 0 HH TYR A 7 -8.118 -5.899 1.600 1.00 0.59 H new ATOM 118 N ARG A 8 -7.491 3.065 3.033 1.00 0.23 N ATOM 119 CA ARG A 8 -6.973 4.373 3.417 1.00 0.27 C ATOM 120 C ARG A 8 -5.800 4.219 4.366 1.00 0.20 C ATOM 121 O ARG A 8 -5.915 3.461 5.325 1.00 0.28 O ATOM 122 CB ARG A 8 -8.075 5.220 4.044 1.00 0.49 C ATOM 123 CG ARG A 8 -9.098 5.538 2.952 1.00 1.17 C ATOM 124 CD ARG A 8 -10.146 6.533 3.429 1.00 1.51 C ATOM 125 NE ARG A 8 -9.565 7.832 3.791 1.00 1.75 N ATOM 126 CZ ARG A 8 -10.266 8.818 4.372 1.00 2.44 C ATOM 127 NH1 ARG A 8 -11.583 8.684 4.553 1.00 2.86 N ATOM 128 NH2 ARG A 8 -9.642 9.933 4.768 1.00 3.84 N ATOM 0 H ARG A 8 -8.020 2.595 3.768 1.00 0.23 H new ATOM 0 HA ARG A 8 -6.621 4.886 2.522 1.00 0.27 H new ATOM 0 HB2 ARG A 8 -8.548 4.683 4.866 1.00 0.49 H new ATOM 0 HB3 ARG A 8 -7.661 6.139 4.459 1.00 0.49 H new ATOM 0 HG2 ARG A 8 -8.584 5.942 2.080 1.00 1.17 H new ATOM 0 HG3 ARG A 8 -9.589 4.618 2.635 1.00 1.17 H new ATOM 0 HD2 ARG A 8 -10.889 6.677 2.645 1.00 1.51 H new ATOM 0 HD3 ARG A 8 -10.669 6.120 4.291 1.00 1.51 H new ATOM 0 HE ARG A 8 -8.578 7.993 3.591 1.00 1.75 H new ATOM 0 HH11 ARG A 8 -12.055 7.832 4.250 1.00 2.86 H new ATOM 0 HH12 ARG A 8 -12.116 9.433 4.995 1.00 2.86 H new ATOM 0 HH21 ARG A 8 -8.636 10.032 4.628 1.00 3.84 H new ATOM 0 HH22 ARG A 8 -10.172 10.684 5.210 1.00 3.84 H new ATOM 142 N VAL A 9 -4.691 4.918 4.100 1.00 0.26 N ATOM 143 CA VAL A 9 -3.449 4.773 4.862 1.00 0.25 C ATOM 144 C VAL A 9 -3.147 6.098 5.542 1.00 0.32 C ATOM 145 O VAL A 9 -3.406 7.136 4.941 1.00 0.42 O ATOM 146 CB VAL A 9 -2.301 4.295 3.947 1.00 0.30 C ATOM 147 CG1 VAL A 9 -2.261 5.042 2.604 1.00 0.32 C ATOM 148 CG2 VAL A 9 -0.941 4.404 4.650 1.00 0.42 C ATOM 0 H VAL A 9 -4.631 5.603 3.346 1.00 0.26 H new ATOM 0 HA VAL A 9 -3.558 4.009 5.631 1.00 0.25 H new ATOM 0 HB VAL A 9 -2.505 3.246 3.733 1.00 0.30 H new ATOM 0 HG11 VAL A 9 -1.434 4.665 2.002 1.00 0.32 H new ATOM 0 HG12 VAL A 9 -3.199 4.884 2.072 1.00 0.32 H new ATOM 0 HG13 VAL A 9 -2.121 6.108 2.785 1.00 0.32 H new ATOM 0 HG21 VAL A 9 -0.155 4.059 3.978 1.00 0.42 H new ATOM 0 HG22 VAL A 9 -0.755 5.443 4.923 1.00 0.42 H new ATOM 0 HG23 VAL A 9 -0.946 3.787 5.549 1.00 0.42 H new ATOM 158 N ASP A 10 -2.621 6.085 6.772 1.00 0.34 N ATOM 159 CA ASP A 10 -2.222 7.321 7.435 1.00 0.37 C ATOM 160 C ASP A 10 -0.948 7.087 8.249 1.00 0.38 C ATOM 161 O ASP A 10 -0.559 5.938 8.474 1.00 0.44 O ATOM 162 CB ASP A 10 -3.394 7.863 8.276 1.00 0.50 C ATOM 163 CG ASP A 10 -3.366 9.377 8.445 1.00 1.32 C ATOM 164 OD1 ASP A 10 -2.252 9.941 8.404 1.00 2.90 O ATOM 165 OD2 ASP A 10 -4.468 9.933 8.637 1.00 1.75 O ATOM 0 H ASP A 10 -2.465 5.239 7.320 1.00 0.34 H new ATOM 0 HA ASP A 10 -1.984 8.088 6.698 1.00 0.37 H new ATOM 0 HB2 ASP A 10 -4.334 7.574 7.805 1.00 0.50 H new ATOM 0 HB3 ASP A 10 -3.373 7.394 9.260 1.00 0.50 H new ATOM 170 N GLY A 11 -0.312 8.175 8.684 1.00 0.50 N ATOM 171 CA GLY A 11 0.892 8.179 9.500 1.00 0.54 C ATOM 172 C GLY A 11 2.065 7.483 8.810 1.00 1.30 C ATOM 173 O GLY A 11 2.535 6.456 9.291 1.00 3.12 O ATOM 0 H GLY A 11 -0.640 9.116 8.465 1.00 0.50 H new ATOM 0 HA2 GLY A 11 1.168 9.208 9.731 1.00 0.54 H new ATOM 0 HA3 GLY A 11 0.686 7.684 10.449 1.00 0.54 H new ATOM 177 N LEU A 12 2.550 8.060 7.706 1.00 0.63 N ATOM 178 CA LEU A 12 3.718 7.615 6.954 1.00 1.12 C ATOM 179 C LEU A 12 4.667 8.795 6.728 1.00 1.90 C ATOM 180 O LEU A 12 4.267 9.935 6.952 1.00 2.43 O ATOM 181 CB LEU A 12 3.260 6.960 5.640 1.00 1.15 C ATOM 182 CG LEU A 12 2.574 7.828 4.570 1.00 1.33 C ATOM 183 CD1 LEU A 12 1.336 8.595 5.035 1.00 2.29 C ATOM 184 CD2 LEU A 12 3.542 8.738 3.808 1.00 2.68 C ATOM 0 H LEU A 12 2.116 8.888 7.297 1.00 0.63 H new ATOM 0 HA LEU A 12 4.272 6.863 7.517 1.00 1.12 H new ATOM 0 HB2 LEU A 12 4.135 6.501 5.179 1.00 1.15 H new ATOM 0 HB3 LEU A 12 2.574 6.152 5.897 1.00 1.15 H new ATOM 0 HG LEU A 12 2.199 7.084 3.868 1.00 1.33 H new ATOM 0 HD11 LEU A 12 0.933 9.173 4.204 1.00 2.29 H new ATOM 0 HD12 LEU A 12 0.582 7.890 5.387 1.00 2.29 H new ATOM 0 HD13 LEU A 12 1.609 9.269 5.847 1.00 2.29 H new ATOM 0 HD21 LEU A 12 2.990 9.320 3.070 1.00 2.68 H new ATOM 0 HD22 LEU A 12 4.035 9.413 4.508 1.00 2.68 H new ATOM 0 HD23 LEU A 12 4.292 8.129 3.302 1.00 2.68 H new ATOM 196 N SER A 13 5.901 8.535 6.274 1.00 2.57 N ATOM 197 CA SER A 13 6.873 9.591 5.997 1.00 3.52 C ATOM 198 C SER A 13 6.423 10.512 4.853 1.00 1.96 C ATOM 199 O SER A 13 5.922 11.601 5.111 1.00 1.97 O ATOM 200 CB SER A 13 8.268 9.001 5.745 1.00 5.61 C ATOM 201 OG SER A 13 8.881 8.673 6.971 1.00 6.73 O ATOM 0 H SER A 13 6.247 7.593 6.091 1.00 2.57 H new ATOM 0 HA SER A 13 6.934 10.218 6.887 1.00 3.52 H new ATOM 0 HB2 SER A 13 8.188 8.112 5.119 1.00 5.61 H new ATOM 0 HB3 SER A 13 8.883 9.719 5.202 1.00 5.61 H new ATOM 0 HG SER A 13 8.916 7.699 7.069 1.00 6.73 H new ATOM 207 N CYS A 14 6.642 10.126 3.586 1.00 1.38 N ATOM 208 CA CYS A 14 6.324 10.980 2.439 1.00 1.12 C ATOM 209 C CYS A 14 6.516 10.196 1.135 1.00 0.90 C ATOM 210 O CYS A 14 6.693 8.976 1.169 1.00 0.75 O ATOM 211 CB CYS A 14 7.177 12.269 2.461 1.00 2.10 C ATOM 212 SG CYS A 14 6.165 13.708 2.010 1.00 4.39 S ATOM 0 H CYS A 14 7.041 9.222 3.333 1.00 1.38 H new ATOM 0 HA CYS A 14 5.279 11.284 2.501 1.00 1.12 H new ATOM 0 HB2 CYS A 14 7.603 12.413 3.454 1.00 2.10 H new ATOM 0 HB3 CYS A 14 8.012 12.172 1.767 1.00 2.10 H new ATOM 0 HG CYS A 14 6.899 14.780 2.037 1.00 4.39 H new ATOM 218 N THR A 15 6.518 10.889 -0.012 1.00 1.10 N ATOM 219 CA THR A 15 6.613 10.311 -1.350 1.00 1.01 C ATOM 220 C THR A 15 7.739 9.278 -1.477 1.00 0.83 C ATOM 221 O THR A 15 7.580 8.272 -2.162 1.00 0.65 O ATOM 222 CB THR A 15 6.700 11.419 -2.414 1.00 1.27 C ATOM 223 OG1 THR A 15 6.414 10.895 -3.692 1.00 2.35 O ATOM 224 CG2 THR A 15 8.054 12.136 -2.446 1.00 2.15 C ATOM 0 H THR A 15 6.451 11.907 -0.029 1.00 1.10 H new ATOM 0 HA THR A 15 5.695 9.752 -1.529 1.00 1.01 H new ATOM 0 HB THR A 15 5.955 12.163 -2.133 1.00 1.27 H new ATOM 0 HG1 THR A 15 6.471 11.610 -4.359 1.00 2.35 H new ATOM 0 HG21 THR A 15 8.041 12.903 -3.220 1.00 2.15 H new ATOM 0 HG22 THR A 15 8.243 12.600 -1.478 1.00 2.15 H new ATOM 0 HG23 THR A 15 8.842 11.415 -2.663 1.00 2.15 H new ATOM 232 N ASN A 16 8.871 9.508 -0.809 1.00 0.97 N ATOM 233 CA ASN A 16 9.983 8.570 -0.776 1.00 0.96 C ATOM 234 C ASN A 16 9.497 7.181 -0.350 1.00 0.66 C ATOM 235 O ASN A 16 9.753 6.173 -1.006 1.00 0.60 O ATOM 236 CB ASN A 16 11.073 9.082 0.179 1.00 1.30 C ATOM 237 CG ASN A 16 11.605 10.445 -0.252 1.00 2.33 C ATOM 238 OD1 ASN A 16 12.383 10.544 -1.192 1.00 2.73 O ATOM 239 ND2 ASN A 16 11.170 11.515 0.412 1.00 3.68 N ATOM 0 H ASN A 16 9.038 10.359 -0.273 1.00 0.97 H new ATOM 0 HA ASN A 16 10.408 8.489 -1.777 1.00 0.96 H new ATOM 0 HB2 ASN A 16 10.669 9.152 1.189 1.00 1.30 H new ATOM 0 HB3 ASN A 16 11.893 8.365 0.213 1.00 1.30 H new ATOM 0 HD21 ASN A 16 11.485 12.446 0.141 1.00 3.68 H new ATOM 0 HD22 ASN A 16 10.522 11.403 1.191 1.00 3.68 H new ATOM 246 N CYS A 17 8.764 7.137 0.764 1.00 0.61 N ATOM 247 CA CYS A 17 8.158 5.909 1.253 1.00 0.45 C ATOM 248 C CYS A 17 6.992 5.492 0.373 1.00 0.42 C ATOM 249 O CYS A 17 6.752 4.299 0.226 1.00 0.41 O ATOM 250 CB CYS A 17 7.691 6.073 2.693 1.00 0.64 C ATOM 251 SG CYS A 17 9.086 5.793 3.802 1.00 1.00 S ATOM 0 H CYS A 17 8.577 7.953 1.347 1.00 0.61 H new ATOM 0 HA CYS A 17 8.917 5.127 1.218 1.00 0.45 H new ATOM 0 HB2 CYS A 17 7.285 7.073 2.845 1.00 0.64 H new ATOM 0 HB3 CYS A 17 6.890 5.367 2.911 1.00 0.64 H new ATOM 0 HG CYS A 17 8.714 6.004 5.030 1.00 1.00 H new ATOM 257 N ALA A 18 6.258 6.445 -0.210 1.00 0.48 N ATOM 258 CA ALA A 18 5.186 6.106 -1.143 1.00 0.52 C ATOM 259 C ALA A 18 5.727 5.222 -2.262 1.00 0.50 C ATOM 260 O ALA A 18 5.144 4.190 -2.589 1.00 0.49 O ATOM 261 CB ALA A 18 4.545 7.353 -1.749 1.00 0.59 C ATOM 0 H ALA A 18 6.386 7.445 -0.053 1.00 0.48 H new ATOM 0 HA ALA A 18 4.421 5.570 -0.581 1.00 0.52 H new ATOM 0 HB1 ALA A 18 3.753 7.057 -2.437 1.00 0.59 H new ATOM 0 HB2 ALA A 18 4.124 7.969 -0.954 1.00 0.59 H new ATOM 0 HB3 ALA A 18 5.300 7.924 -2.289 1.00 0.59 H new ATOM 267 N ALA A 19 6.868 5.634 -2.819 1.00 0.51 N ATOM 268 CA ALA A 19 7.542 4.910 -3.885 1.00 0.52 C ATOM 269 C ALA A 19 7.908 3.516 -3.387 1.00 0.48 C ATOM 270 O ALA A 19 7.597 2.512 -4.028 1.00 0.48 O ATOM 271 CB ALA A 19 8.784 5.679 -4.345 1.00 0.58 C ATOM 0 H ALA A 19 7.350 6.488 -2.536 1.00 0.51 H new ATOM 0 HA ALA A 19 6.878 4.813 -4.744 1.00 0.52 H new ATOM 0 HB1 ALA A 19 9.279 5.126 -5.143 1.00 0.58 H new ATOM 0 HB2 ALA A 19 8.488 6.661 -4.713 1.00 0.58 H new ATOM 0 HB3 ALA A 19 9.470 5.798 -3.506 1.00 0.58 H new ATOM 277 N LYS A 20 8.545 3.452 -2.214 1.00 0.46 N ATOM 278 CA LYS A 20 8.866 2.179 -1.589 1.00 0.45 C ATOM 279 C LYS A 20 7.613 1.311 -1.456 1.00 0.42 C ATOM 280 O LYS A 20 7.673 0.121 -1.736 1.00 0.42 O ATOM 281 CB LYS A 20 9.571 2.406 -0.247 1.00 0.46 C ATOM 282 CG LYS A 20 10.153 1.101 0.315 1.00 0.58 C ATOM 283 CD LYS A 20 11.432 1.412 1.100 1.00 1.14 C ATOM 284 CE LYS A 20 11.977 0.146 1.773 1.00 1.68 C ATOM 285 NZ LYS A 20 13.338 0.355 2.310 1.00 2.33 N ATOM 0 H LYS A 20 8.846 4.270 -1.684 1.00 0.46 H new ATOM 0 HA LYS A 20 9.560 1.632 -2.227 1.00 0.45 H new ATOM 0 HB2 LYS A 20 10.370 3.136 -0.374 1.00 0.46 H new ATOM 0 HB3 LYS A 20 8.865 2.828 0.468 1.00 0.46 H new ATOM 0 HG2 LYS A 20 9.424 0.614 0.963 1.00 0.58 H new ATOM 0 HG3 LYS A 20 10.371 0.407 -0.497 1.00 0.58 H new ATOM 0 HD2 LYS A 20 12.185 1.826 0.429 1.00 1.14 H new ATOM 0 HD3 LYS A 20 11.226 2.171 1.855 1.00 1.14 H new ATOM 0 HE2 LYS A 20 11.309 -0.153 2.581 1.00 1.68 H new ATOM 0 HE3 LYS A 20 11.992 -0.672 1.052 1.00 1.68 H new ATOM 0 HZ1 LYS A 20 13.673 -0.522 2.757 1.00 2.33 H new ATOM 0 HZ2 LYS A 20 13.981 0.616 1.535 1.00 2.33 H new ATOM 0 HZ3 LYS A 20 13.319 1.118 3.016 1.00 2.33 H new ATOM 299 N PHE A 21 6.480 1.901 -1.068 1.00 0.42 N ATOM 300 CA PHE A 21 5.220 1.193 -0.922 1.00 0.41 C ATOM 301 C PHE A 21 4.751 0.651 -2.269 1.00 0.44 C ATOM 302 O PHE A 21 4.559 -0.554 -2.397 1.00 0.47 O ATOM 303 CB PHE A 21 4.162 2.088 -0.255 1.00 0.42 C ATOM 304 CG PHE A 21 3.133 1.365 0.598 1.00 0.95 C ATOM 305 CD1 PHE A 21 3.561 0.581 1.687 1.00 1.67 C ATOM 306 CD2 PHE A 21 1.775 1.727 0.516 1.00 2.53 C ATOM 307 CE1 PHE A 21 2.692 0.337 2.758 1.00 1.77 C ATOM 308 CE2 PHE A 21 0.941 1.573 1.638 1.00 2.82 C ATOM 309 CZ PHE A 21 1.451 0.983 2.803 1.00 1.61 C ATOM 0 H PHE A 21 6.418 2.895 -0.846 1.00 0.42 H new ATOM 0 HA PHE A 21 5.373 0.338 -0.264 1.00 0.41 H new ATOM 0 HB2 PHE A 21 4.673 2.821 0.368 1.00 0.42 H new ATOM 0 HB3 PHE A 21 3.637 2.642 -1.034 1.00 0.42 H new ATOM 0 HD1 PHE A 21 4.559 0.168 1.696 1.00 1.67 H new ATOM 0 HD2 PHE A 21 1.375 2.122 -0.406 1.00 2.53 H new ATOM 0 HE1 PHE A 21 2.978 -0.346 3.545 1.00 1.77 H new ATOM 0 HE2 PHE A 21 -0.085 1.907 1.602 1.00 2.82 H new ATOM 0 HZ PHE A 21 0.892 1.026 3.726 1.00 1.61 H new ATOM 319 N GLU A 22 4.575 1.511 -3.280 1.00 0.42 N ATOM 320 CA GLU A 22 4.075 1.058 -4.575 1.00 0.44 C ATOM 321 C GLU A 22 4.964 -0.066 -5.103 1.00 0.40 C ATOM 322 O GLU A 22 4.467 -1.089 -5.572 1.00 0.40 O ATOM 323 CB GLU A 22 3.917 2.213 -5.583 1.00 0.50 C ATOM 324 CG GLU A 22 5.139 2.544 -6.443 1.00 0.50 C ATOM 325 CD GLU A 22 4.804 3.569 -7.510 1.00 1.26 C ATOM 326 OE1 GLU A 22 4.199 3.125 -8.513 1.00 1.86 O ATOM 327 OE2 GLU A 22 5.169 4.745 -7.323 1.00 2.53 O ATOM 0 H GLU A 22 4.770 2.511 -3.224 1.00 0.42 H new ATOM 0 HA GLU A 22 3.069 0.662 -4.437 1.00 0.44 H new ATOM 0 HB2 GLU A 22 3.087 1.974 -6.248 1.00 0.50 H new ATOM 0 HB3 GLU A 22 3.635 3.110 -5.032 1.00 0.50 H new ATOM 0 HG2 GLU A 22 5.940 2.925 -5.809 1.00 0.50 H new ATOM 0 HG3 GLU A 22 5.511 1.634 -6.914 1.00 0.50 H new ATOM 334 N ARG A 23 6.282 0.131 -5.008 1.00 0.40 N ATOM 335 CA ARG A 23 7.267 -0.834 -5.453 1.00 0.42 C ATOM 336 C ARG A 23 7.095 -2.134 -4.671 1.00 0.39 C ATOM 337 O ARG A 23 6.937 -3.188 -5.274 1.00 0.42 O ATOM 338 CB ARG A 23 8.672 -0.246 -5.261 1.00 0.49 C ATOM 339 CG ARG A 23 9.717 -1.002 -6.086 1.00 0.67 C ATOM 340 CD ARG A 23 9.860 -0.372 -7.475 1.00 1.84 C ATOM 341 NE ARG A 23 10.811 -1.138 -8.290 1.00 2.05 N ATOM 342 CZ ARG A 23 11.345 -0.716 -9.447 1.00 2.88 C ATOM 343 NH1 ARG A 23 11.009 0.485 -9.936 1.00 3.71 N ATOM 344 NH2 ARG A 23 12.212 -1.492 -10.106 1.00 3.30 N ATOM 0 H ARG A 23 6.691 0.978 -4.614 1.00 0.40 H new ATOM 0 HA ARG A 23 7.129 -1.055 -6.511 1.00 0.42 H new ATOM 0 HB2 ARG A 23 8.670 0.805 -5.550 1.00 0.49 H new ATOM 0 HB3 ARG A 23 8.943 -0.286 -4.206 1.00 0.49 H new ATOM 0 HG2 ARG A 23 10.678 -0.985 -5.571 1.00 0.67 H new ATOM 0 HG3 ARG A 23 9.426 -2.048 -6.183 1.00 0.67 H new ATOM 0 HD2 ARG A 23 8.889 -0.343 -7.969 1.00 1.84 H new ATOM 0 HD3 ARG A 23 10.201 0.659 -7.380 1.00 1.84 H new ATOM 0 HE ARG A 23 11.087 -2.060 -7.952 1.00 2.05 H new ATOM 0 HH11 ARG A 23 10.349 1.076 -9.429 1.00 3.71 H new ATOM 0 HH12 ARG A 23 11.413 0.809 -10.815 1.00 3.71 H new ATOM 0 HH21 ARG A 23 12.468 -2.405 -9.730 1.00 3.30 H new ATOM 0 HH22 ARG A 23 12.618 -1.171 -10.985 1.00 3.30 H new ATOM 358 N ASN A 24 7.070 -2.056 -3.337 1.00 0.38 N ATOM 359 CA ASN A 24 6.832 -3.203 -2.473 1.00 0.39 C ATOM 360 C ASN A 24 5.609 -3.971 -2.954 1.00 0.37 C ATOM 361 O ASN A 24 5.670 -5.184 -3.107 1.00 0.39 O ATOM 362 CB ASN A 24 6.615 -2.781 -1.011 1.00 0.46 C ATOM 363 CG ASN A 24 7.844 -2.978 -0.128 1.00 0.57 C ATOM 364 OD1 ASN A 24 8.431 -2.026 0.377 1.00 2.01 O ATOM 365 ND2 ASN A 24 8.197 -4.233 0.135 1.00 1.63 N ATOM 0 H ASN A 24 7.216 -1.185 -2.828 1.00 0.38 H new ATOM 0 HA ASN A 24 7.718 -3.836 -2.520 1.00 0.39 H new ATOM 0 HB2 ASN A 24 6.324 -1.731 -0.984 1.00 0.46 H new ATOM 0 HB3 ASN A 24 5.785 -3.353 -0.596 1.00 0.46 H new ATOM 0 HD21 ASN A 24 8.972 -4.422 0.770 1.00 1.63 H new ATOM 0 HD22 ASN A 24 7.692 -5.006 -0.298 1.00 1.63 H new ATOM 372 N VAL A 25 4.491 -3.278 -3.190 1.00 0.36 N ATOM 373 CA VAL A 25 3.293 -3.953 -3.658 1.00 0.32 C ATOM 374 C VAL A 25 3.561 -4.612 -5.017 1.00 0.33 C ATOM 375 O VAL A 25 3.320 -5.804 -5.177 1.00 0.35 O ATOM 376 CB VAL A 25 2.065 -3.028 -3.628 1.00 0.37 C ATOM 377 CG1 VAL A 25 0.809 -3.820 -4.003 1.00 0.39 C ATOM 378 CG2 VAL A 25 1.832 -2.481 -2.215 1.00 0.43 C ATOM 0 H VAL A 25 4.397 -2.270 -3.066 1.00 0.36 H new ATOM 0 HA VAL A 25 3.039 -4.759 -2.969 1.00 0.32 H new ATOM 0 HB VAL A 25 2.250 -2.215 -4.330 1.00 0.37 H new ATOM 0 HG11 VAL A 25 -0.058 -3.160 -3.980 1.00 0.39 H new ATOM 0 HG12 VAL A 25 0.925 -4.232 -5.005 1.00 0.39 H new ATOM 0 HG13 VAL A 25 0.665 -4.633 -3.291 1.00 0.39 H new ATOM 0 HG21 VAL A 25 0.958 -1.829 -2.217 1.00 0.43 H new ATOM 0 HG22 VAL A 25 1.665 -3.310 -1.527 1.00 0.43 H new ATOM 0 HG23 VAL A 25 2.707 -1.915 -1.895 1.00 0.43 H new ATOM 388 N LYS A 26 4.107 -3.863 -5.979 1.00 0.38 N ATOM 389 CA LYS A 26 4.535 -4.378 -7.276 1.00 0.40 C ATOM 390 C LYS A 26 5.437 -5.622 -7.165 1.00 0.44 C ATOM 391 O LYS A 26 5.367 -6.496 -8.025 1.00 0.54 O ATOM 392 CB LYS A 26 5.199 -3.229 -8.051 1.00 0.45 C ATOM 393 CG LYS A 26 4.132 -2.362 -8.727 1.00 0.50 C ATOM 394 CD LYS A 26 4.607 -0.926 -8.972 1.00 0.64 C ATOM 395 CE LYS A 26 3.681 -0.242 -9.992 1.00 0.69 C ATOM 396 NZ LYS A 26 3.975 1.196 -10.165 1.00 1.52 N ATOM 0 H LYS A 26 4.266 -2.861 -5.872 1.00 0.38 H new ATOM 0 HA LYS A 26 3.662 -4.731 -7.826 1.00 0.40 H new ATOM 0 HB2 LYS A 26 5.797 -2.620 -7.372 1.00 0.45 H new ATOM 0 HB3 LYS A 26 5.880 -3.632 -8.801 1.00 0.45 H new ATOM 0 HG2 LYS A 26 3.850 -2.815 -9.678 1.00 0.50 H new ATOM 0 HG3 LYS A 26 3.237 -2.343 -8.105 1.00 0.50 H new ATOM 0 HD2 LYS A 26 4.608 -0.368 -8.036 1.00 0.64 H new ATOM 0 HD3 LYS A 26 5.632 -0.930 -9.342 1.00 0.64 H new ATOM 0 HE2 LYS A 26 3.775 -0.745 -10.954 1.00 0.69 H new ATOM 0 HE3 LYS A 26 2.646 -0.360 -9.671 1.00 0.69 H new ATOM 0 HZ1 LYS A 26 3.258 1.625 -10.784 1.00 1.52 H new ATOM 0 HZ2 LYS A 26 3.959 1.668 -9.238 1.00 1.52 H new ATOM 0 HZ3 LYS A 26 4.916 1.309 -10.594 1.00 1.52 H new ATOM 410 N GLU A 27 6.273 -5.717 -6.129 1.00 0.42 N ATOM 411 CA GLU A 27 7.130 -6.874 -5.890 1.00 0.50 C ATOM 412 C GLU A 27 6.335 -8.122 -5.467 1.00 0.51 C ATOM 413 O GLU A 27 6.840 -9.233 -5.615 1.00 0.66 O ATOM 414 CB GLU A 27 8.207 -6.516 -4.852 1.00 0.57 C ATOM 415 CG GLU A 27 9.214 -5.479 -5.384 1.00 0.76 C ATOM 416 CD GLU A 27 9.938 -4.721 -4.273 1.00 1.88 C ATOM 417 OE1 GLU A 27 9.920 -5.208 -3.123 1.00 2.54 O ATOM 418 OE2 GLU A 27 10.504 -3.654 -4.601 1.00 2.74 O ATOM 0 H GLU A 27 6.373 -4.984 -5.427 1.00 0.42 H new ATOM 0 HA GLU A 27 7.614 -7.131 -6.832 1.00 0.50 H new ATOM 0 HB2 GLU A 27 7.727 -6.125 -3.955 1.00 0.57 H new ATOM 0 HB3 GLU A 27 8.741 -7.420 -4.560 1.00 0.57 H new ATOM 0 HG2 GLU A 27 9.950 -5.984 -6.010 1.00 0.76 H new ATOM 0 HG3 GLU A 27 8.690 -4.766 -6.020 1.00 0.76 H new ATOM 425 N ILE A 28 5.117 -7.981 -4.927 1.00 0.43 N ATOM 426 CA ILE A 28 4.314 -9.132 -4.520 1.00 0.48 C ATOM 427 C ILE A 28 3.698 -9.783 -5.766 1.00 0.47 C ATOM 428 O ILE A 28 3.201 -9.091 -6.650 1.00 0.72 O ATOM 429 CB ILE A 28 3.200 -8.726 -3.531 1.00 0.50 C ATOM 430 CG1 ILE A 28 3.674 -7.889 -2.332 1.00 0.52 C ATOM 431 CG2 ILE A 28 2.459 -9.965 -3.008 1.00 0.71 C ATOM 432 CD1 ILE A 28 2.499 -7.132 -1.697 1.00 1.20 C ATOM 0 H ILE A 28 4.670 -7.079 -4.764 1.00 0.43 H new ATOM 0 HA ILE A 28 4.964 -9.843 -4.010 1.00 0.48 H new ATOM 0 HB ILE A 28 2.536 -8.088 -4.114 1.00 0.50 H new ATOM 0 HG12 ILE A 28 4.138 -8.539 -1.590 1.00 0.52 H new ATOM 0 HG13 ILE A 28 4.436 -7.181 -2.656 1.00 0.52 H new ATOM 0 HG21 ILE A 28 1.679 -9.656 -2.313 1.00 0.71 H new ATOM 0 HG22 ILE A 28 2.009 -10.500 -3.844 1.00 0.71 H new ATOM 0 HG23 ILE A 28 3.163 -10.620 -2.495 1.00 0.71 H new ATOM 0 HD11 ILE A 28 2.858 -6.547 -0.851 1.00 1.20 H new ATOM 0 HD12 ILE A 28 2.053 -6.466 -2.436 1.00 1.20 H new ATOM 0 HD13 ILE A 28 1.750 -7.845 -1.353 1.00 1.20 H new ATOM 444 N GLU A 29 3.677 -11.117 -5.824 1.00 0.41 N ATOM 445 CA GLU A 29 3.106 -11.881 -6.921 1.00 0.51 C ATOM 446 C GLU A 29 1.586 -12.053 -6.817 1.00 0.65 C ATOM 447 O GLU A 29 0.918 -12.347 -7.803 1.00 1.80 O ATOM 448 CB GLU A 29 3.819 -13.235 -6.949 1.00 0.69 C ATOM 449 CG GLU A 29 5.204 -13.129 -7.597 1.00 0.85 C ATOM 450 CD GLU A 29 5.890 -14.488 -7.636 1.00 1.37 C ATOM 451 OE1 GLU A 29 6.188 -14.997 -6.535 1.00 2.36 O ATOM 452 OE2 GLU A 29 6.084 -14.999 -8.759 1.00 2.15 O ATOM 0 H GLU A 29 4.068 -11.705 -5.088 1.00 0.41 H new ATOM 0 HA GLU A 29 3.260 -11.335 -7.852 1.00 0.51 H new ATOM 0 HB2 GLU A 29 3.920 -13.615 -5.932 1.00 0.69 H new ATOM 0 HB3 GLU A 29 3.213 -13.955 -7.499 1.00 0.69 H new ATOM 0 HG2 GLU A 29 5.107 -12.737 -8.609 1.00 0.85 H new ATOM 0 HG3 GLU A 29 5.818 -12.423 -7.039 1.00 0.85 H new ATOM 459 N GLY A 30 1.045 -11.901 -5.610 1.00 0.82 N ATOM 460 CA GLY A 30 -0.380 -12.066 -5.330 1.00 0.92 C ATOM 461 C GLY A 30 -1.233 -10.960 -5.959 1.00 0.81 C ATOM 462 O GLY A 30 -2.401 -11.161 -6.289 1.00 1.00 O ATOM 0 H GLY A 30 1.593 -11.656 -4.786 1.00 0.82 H new ATOM 0 HA2 GLY A 30 -0.711 -13.034 -5.706 1.00 0.92 H new ATOM 0 HA3 GLY A 30 -0.537 -12.072 -4.251 1.00 0.92 H new ATOM 466 N VAL A 31 -0.661 -9.763 -6.077 1.00 0.62 N ATOM 467 CA VAL A 31 -1.295 -8.597 -6.653 1.00 0.55 C ATOM 468 C VAL A 31 -0.907 -8.491 -8.137 1.00 0.55 C ATOM 469 O VAL A 31 -0.219 -9.354 -8.679 1.00 0.70 O ATOM 470 CB VAL A 31 -0.881 -7.409 -5.770 1.00 0.58 C ATOM 471 CG1 VAL A 31 0.580 -7.019 -5.957 1.00 0.69 C ATOM 472 CG2 VAL A 31 -1.749 -6.172 -5.944 1.00 0.61 C ATOM 0 H VAL A 31 0.291 -9.581 -5.760 1.00 0.62 H new ATOM 0 HA VAL A 31 -2.384 -8.638 -6.661 1.00 0.55 H new ATOM 0 HB VAL A 31 -1.030 -7.779 -4.756 1.00 0.58 H new ATOM 0 HG11 VAL A 31 0.817 -6.175 -5.309 1.00 0.69 H new ATOM 0 HG12 VAL A 31 1.218 -7.864 -5.700 1.00 0.69 H new ATOM 0 HG13 VAL A 31 0.751 -6.738 -6.996 1.00 0.69 H new ATOM 0 HG21 VAL A 31 -1.390 -5.380 -5.286 1.00 0.61 H new ATOM 0 HG22 VAL A 31 -1.698 -5.834 -6.979 1.00 0.61 H new ATOM 0 HG23 VAL A 31 -2.782 -6.414 -5.692 1.00 0.61 H new ATOM 482 N THR A 32 -1.384 -7.460 -8.828 1.00 0.68 N ATOM 483 CA THR A 32 -1.103 -7.213 -10.234 1.00 0.69 C ATOM 484 C THR A 32 -0.936 -5.716 -10.452 1.00 0.52 C ATOM 485 O THR A 32 0.126 -5.287 -10.899 1.00 0.55 O ATOM 486 CB THR A 32 -2.219 -7.810 -11.100 1.00 0.78 C ATOM 487 OG1 THR A 32 -2.326 -9.192 -10.818 1.00 0.98 O ATOM 488 CG2 THR A 32 -1.964 -7.608 -12.596 1.00 0.82 C ATOM 0 H THR A 32 -1.993 -6.755 -8.412 1.00 0.68 H new ATOM 0 HA THR A 32 -0.174 -7.699 -10.530 1.00 0.69 H new ATOM 0 HB THR A 32 -3.148 -7.293 -10.858 1.00 0.78 H new ATOM 0 HG1 THR A 32 -3.038 -9.583 -11.366 1.00 0.98 H new ATOM 0 HG21 THR A 32 -2.782 -8.048 -13.167 1.00 0.82 H new ATOM 0 HG22 THR A 32 -1.902 -6.542 -12.814 1.00 0.82 H new ATOM 0 HG23 THR A 32 -1.027 -8.090 -12.874 1.00 0.82 H new ATOM 496 N GLU A 33 -1.959 -4.924 -10.110 1.00 0.42 N ATOM 497 CA GLU A 33 -1.833 -3.472 -10.131 1.00 0.41 C ATOM 498 C GLU A 33 -1.931 -2.914 -8.716 1.00 0.40 C ATOM 499 O GLU A 33 -2.605 -3.477 -7.855 1.00 0.65 O ATOM 500 CB GLU A 33 -2.856 -2.831 -11.078 1.00 0.57 C ATOM 501 CG GLU A 33 -2.431 -2.942 -12.549 1.00 0.67 C ATOM 502 CD GLU A 33 -2.780 -1.663 -13.299 1.00 1.21 C ATOM 503 OE1 GLU A 33 -2.121 -0.644 -12.998 1.00 1.59 O ATOM 504 OE2 GLU A 33 -3.712 -1.721 -14.129 1.00 2.56 O ATOM 0 H GLU A 33 -2.875 -5.266 -9.818 1.00 0.42 H new ATOM 0 HA GLU A 33 -0.849 -3.216 -10.523 1.00 0.41 H new ATOM 0 HB2 GLU A 33 -3.825 -3.312 -10.944 1.00 0.57 H new ATOM 0 HB3 GLU A 33 -2.983 -1.781 -10.816 1.00 0.57 H new ATOM 0 HG2 GLU A 33 -1.359 -3.127 -12.612 1.00 0.67 H new ATOM 0 HG3 GLU A 33 -2.929 -3.792 -13.015 1.00 0.67 H new ATOM 511 N ALA A 34 -1.240 -1.802 -8.468 1.00 0.33 N ATOM 512 CA ALA A 34 -1.225 -1.142 -7.178 1.00 0.44 C ATOM 513 C ALA A 34 -1.093 0.352 -7.424 1.00 0.34 C ATOM 514 O ALA A 34 -0.159 0.750 -8.121 1.00 0.38 O ATOM 515 CB ALA A 34 -0.044 -1.664 -6.366 1.00 0.83 C ATOM 0 H ALA A 34 -0.669 -1.334 -9.172 1.00 0.33 H new ATOM 0 HA ALA A 34 -2.140 -1.341 -6.619 1.00 0.44 H new ATOM 0 HB1 ALA A 34 -0.025 -1.172 -5.393 1.00 0.83 H new ATOM 0 HB2 ALA A 34 -0.146 -2.740 -6.227 1.00 0.83 H new ATOM 0 HB3 ALA A 34 0.884 -1.453 -6.897 1.00 0.83 H new ATOM 521 N ILE A 35 -2.022 1.165 -6.907 1.00 0.35 N ATOM 522 CA ILE A 35 -1.989 2.606 -7.155 1.00 0.39 C ATOM 523 C ILE A 35 -2.082 3.311 -5.803 1.00 0.40 C ATOM 524 O ILE A 35 -3.164 3.425 -5.230 1.00 0.48 O ATOM 525 CB ILE A 35 -3.073 3.031 -8.174 1.00 0.49 C ATOM 526 CG1 ILE A 35 -2.962 2.207 -9.476 1.00 0.59 C ATOM 527 CG2 ILE A 35 -2.934 4.529 -8.482 1.00 0.59 C ATOM 528 CD1 ILE A 35 -4.134 2.421 -10.437 1.00 1.33 C ATOM 0 H ILE A 35 -2.796 0.852 -6.321 1.00 0.35 H new ATOM 0 HA ILE A 35 -1.053 2.903 -7.628 1.00 0.39 H new ATOM 0 HB ILE A 35 -4.053 2.841 -7.737 1.00 0.49 H new ATOM 0 HG12 ILE A 35 -2.034 2.469 -9.984 1.00 0.59 H new ATOM 0 HG13 ILE A 35 -2.899 1.149 -9.222 1.00 0.59 H new ATOM 0 HG21 ILE A 35 -3.699 4.825 -9.200 1.00 0.59 H new ATOM 0 HG22 ILE A 35 -3.057 5.102 -7.563 1.00 0.59 H new ATOM 0 HG23 ILE A 35 -1.947 4.724 -8.902 1.00 0.59 H new ATOM 0 HD11 ILE A 35 -3.989 1.811 -11.329 1.00 1.33 H new ATOM 0 HD12 ILE A 35 -5.064 2.132 -9.947 1.00 1.33 H new ATOM 0 HD13 ILE A 35 -4.185 3.472 -10.720 1.00 1.33 H new ATOM 540 N VAL A 36 -0.940 3.745 -5.261 1.00 0.44 N ATOM 541 CA VAL A 36 -0.887 4.445 -3.984 1.00 0.57 C ATOM 542 C VAL A 36 -0.861 5.956 -4.202 1.00 0.65 C ATOM 543 O VAL A 36 -0.139 6.434 -5.070 1.00 0.80 O ATOM 544 CB VAL A 36 0.302 3.936 -3.152 1.00 0.68 C ATOM 545 CG1 VAL A 36 1.655 4.227 -3.800 1.00 2.08 C ATOM 546 CG2 VAL A 36 0.298 4.551 -1.751 1.00 2.17 C ATOM 0 H VAL A 36 -0.028 3.618 -5.700 1.00 0.44 H new ATOM 0 HA VAL A 36 -1.790 4.232 -3.412 1.00 0.57 H new ATOM 0 HB VAL A 36 0.174 2.855 -3.094 1.00 0.68 H new ATOM 0 HG11 VAL A 36 2.453 3.843 -3.164 1.00 2.08 H new ATOM 0 HG12 VAL A 36 1.703 3.742 -4.775 1.00 2.08 H new ATOM 0 HG13 VAL A 36 1.775 5.303 -3.923 1.00 2.08 H new ATOM 0 HG21 VAL A 36 1.150 4.173 -1.185 1.00 2.17 H new ATOM 0 HG22 VAL A 36 0.367 5.636 -1.830 1.00 2.17 H new ATOM 0 HG23 VAL A 36 -0.626 4.283 -1.238 1.00 2.17 H new ATOM 556 N ASN A 37 -1.615 6.705 -3.387 1.00 0.66 N ATOM 557 CA ASN A 37 -1.482 8.153 -3.279 1.00 0.69 C ATOM 558 C ASN A 37 -1.376 8.507 -1.796 1.00 1.01 C ATOM 559 O ASN A 37 -2.277 9.098 -1.198 1.00 2.11 O ATOM 560 CB ASN A 37 -2.622 8.899 -3.998 1.00 1.12 C ATOM 561 CG ASN A 37 -2.390 9.102 -5.496 1.00 1.67 C ATOM 562 OD1 ASN A 37 -1.265 9.094 -5.980 1.00 2.43 O ATOM 563 ND2 ASN A 37 -3.459 9.338 -6.253 1.00 2.45 N ATOM 0 H ASN A 37 -2.338 6.315 -2.782 1.00 0.66 H new ATOM 0 HA ASN A 37 -0.577 8.482 -3.789 1.00 0.69 H new ATOM 0 HB2 ASN A 37 -3.550 8.345 -3.857 1.00 1.12 H new ATOM 0 HB3 ASN A 37 -2.758 9.873 -3.527 1.00 1.12 H new ATOM 0 HD21 ASN A 37 -3.348 9.516 -7.251 1.00 2.45 H new ATOM 0 HD22 ASN A 37 -4.389 9.341 -5.835 1.00 2.45 H new ATOM 607 N SER A 41 -4.283 9.739 1.633 1.00 0.66 N ATOM 608 CA SER A 41 -4.478 8.642 2.546 1.00 1.86 C ATOM 609 C SER A 41 -5.203 7.547 1.778 1.00 0.87 C ATOM 610 O SER A 41 -6.336 7.229 2.131 1.00 0.77 O ATOM 611 CB SER A 41 -5.330 9.120 3.736 1.00 4.08 C ATOM 612 OG SER A 41 -4.760 10.240 4.374 1.00 4.89 O ATOM 0 HA SER A 41 -3.530 8.269 2.934 1.00 1.86 H new ATOM 0 HB2 SER A 41 -6.332 9.371 3.388 1.00 4.08 H new ATOM 0 HB3 SER A 41 -5.437 8.308 4.455 1.00 4.08 H new ATOM 0 HG SER A 41 -4.302 10.797 3.710 1.00 4.89 H new ATOM 618 N LYS A 42 -4.612 7.023 0.698 1.00 0.68 N ATOM 619 CA LYS A 42 -5.267 6.017 -0.129 1.00 0.36 C ATOM 620 C LYS A 42 -4.252 5.116 -0.824 1.00 0.29 C ATOM 621 O LYS A 42 -3.206 5.583 -1.279 1.00 0.54 O ATOM 622 CB LYS A 42 -6.244 6.655 -1.123 1.00 1.23 C ATOM 623 CG LYS A 42 -5.546 7.639 -2.071 1.00 1.90 C ATOM 624 CD LYS A 42 -6.515 8.551 -2.838 1.00 2.51 C ATOM 625 CE LYS A 42 -7.311 9.467 -1.893 1.00 3.46 C ATOM 626 NZ LYS A 42 -7.651 10.765 -2.515 1.00 4.77 N ATOM 0 H LYS A 42 -3.678 7.283 0.380 1.00 0.68 H new ATOM 0 HA LYS A 42 -5.856 5.382 0.533 1.00 0.36 H new ATOM 0 HB2 LYS A 42 -6.729 5.872 -1.707 1.00 1.23 H new ATOM 0 HB3 LYS A 42 -7.029 7.176 -0.575 1.00 1.23 H new ATOM 0 HG2 LYS A 42 -4.858 8.258 -1.495 1.00 1.90 H new ATOM 0 HG3 LYS A 42 -4.947 7.077 -2.787 1.00 1.90 H new ATOM 0 HD2 LYS A 42 -5.955 9.160 -3.548 1.00 2.51 H new ATOM 0 HD3 LYS A 42 -7.206 7.940 -3.418 1.00 2.51 H new ATOM 0 HE2 LYS A 42 -8.228 8.962 -1.590 1.00 3.46 H new ATOM 0 HE3 LYS A 42 -6.730 9.643 -0.988 1.00 3.46 H new ATOM 0 HZ1 LYS A 42 -8.187 11.345 -1.838 1.00 4.77 H new ATOM 0 HZ2 LYS A 42 -6.777 11.262 -2.781 1.00 4.77 H new ATOM 0 HZ3 LYS A 42 -8.229 10.602 -3.364 1.00 4.77 H new ATOM 640 N ILE A 43 -4.594 3.830 -0.888 1.00 0.31 N ATOM 641 CA ILE A 43 -3.773 2.771 -1.452 1.00 0.19 C ATOM 642 C ILE A 43 -4.677 1.756 -2.160 1.00 0.19 C ATOM 643 O ILE A 43 -5.407 1.008 -1.509 1.00 0.22 O ATOM 644 CB ILE A 43 -2.834 2.204 -0.364 1.00 0.27 C ATOM 645 CG1 ILE A 43 -1.781 1.198 -0.863 1.00 0.38 C ATOM 646 CG2 ILE A 43 -3.558 1.684 0.884 1.00 0.34 C ATOM 647 CD1 ILE A 43 -2.315 -0.118 -1.420 1.00 0.72 C ATOM 0 H ILE A 43 -5.487 3.489 -0.533 1.00 0.31 H new ATOM 0 HA ILE A 43 -3.101 3.141 -2.226 1.00 0.19 H new ATOM 0 HB ILE A 43 -2.274 3.089 -0.060 1.00 0.27 H new ATOM 0 HG12 ILE A 43 -1.186 1.681 -1.638 1.00 0.38 H new ATOM 0 HG13 ILE A 43 -1.106 0.972 -0.038 1.00 0.38 H new ATOM 0 HG21 ILE A 43 -2.826 1.304 1.597 1.00 0.34 H new ATOM 0 HG22 ILE A 43 -4.123 2.496 1.342 1.00 0.34 H new ATOM 0 HG23 ILE A 43 -4.240 0.882 0.601 1.00 0.34 H new ATOM 0 HD11 ILE A 43 -1.481 -0.743 -1.739 1.00 0.72 H new ATOM 0 HD12 ILE A 43 -2.882 -0.637 -0.647 1.00 0.72 H new ATOM 0 HD13 ILE A 43 -2.964 0.084 -2.272 1.00 0.72 H new ATOM 659 N THR A 44 -4.654 1.765 -3.498 1.00 0.21 N ATOM 660 CA THR A 44 -5.343 0.801 -4.345 1.00 0.28 C ATOM 661 C THR A 44 -4.483 -0.438 -4.515 1.00 0.28 C ATOM 662 O THR A 44 -3.300 -0.322 -4.835 1.00 0.31 O ATOM 663 CB THR A 44 -5.601 1.394 -5.732 1.00 0.51 C ATOM 664 OG1 THR A 44 -6.149 2.678 -5.633 1.00 0.79 O ATOM 665 CG2 THR A 44 -6.499 0.508 -6.605 1.00 0.50 C ATOM 0 H THR A 44 -4.139 2.466 -4.031 1.00 0.21 H new ATOM 0 HA THR A 44 -6.291 0.548 -3.870 1.00 0.28 H new ATOM 0 HB THR A 44 -4.629 1.451 -6.222 1.00 0.51 H new ATOM 0 HG1 THR A 44 -5.431 3.330 -5.493 1.00 0.79 H new ATOM 0 HG21 THR A 44 -6.645 0.982 -7.576 1.00 0.50 H new ATOM 0 HG22 THR A 44 -6.026 -0.464 -6.744 1.00 0.50 H new ATOM 0 HG23 THR A 44 -7.465 0.376 -6.117 1.00 0.50 H new ATOM 673 N VAL A 45 -5.105 -1.603 -4.367 1.00 0.33 N ATOM 674 CA VAL A 45 -4.554 -2.912 -4.654 1.00 0.40 C ATOM 675 C VAL A 45 -5.490 -3.569 -5.665 1.00 0.46 C ATOM 676 O VAL A 45 -6.716 -3.435 -5.582 1.00 0.47 O ATOM 677 CB VAL A 45 -4.470 -3.699 -3.332 1.00 0.45 C ATOM 678 CG1 VAL A 45 -4.594 -5.223 -3.468 1.00 0.56 C ATOM 679 CG2 VAL A 45 -3.152 -3.389 -2.624 1.00 0.68 C ATOM 0 H VAL A 45 -6.064 -1.656 -4.023 1.00 0.33 H new ATOM 0 HA VAL A 45 -3.549 -2.872 -5.075 1.00 0.40 H new ATOM 0 HB VAL A 45 -5.335 -3.367 -2.757 1.00 0.45 H new ATOM 0 HG11 VAL A 45 -4.522 -5.683 -2.483 1.00 0.56 H new ATOM 0 HG12 VAL A 45 -5.557 -5.471 -3.915 1.00 0.56 H new ATOM 0 HG13 VAL A 45 -3.791 -5.598 -4.103 1.00 0.56 H new ATOM 0 HG21 VAL A 45 -3.100 -3.949 -1.690 1.00 0.68 H new ATOM 0 HG22 VAL A 45 -2.318 -3.675 -3.265 1.00 0.68 H new ATOM 0 HG23 VAL A 45 -3.096 -2.322 -2.410 1.00 0.68 H new ATOM 689 N THR A 46 -4.927 -4.254 -6.657 1.00 0.53 N ATOM 690 CA THR A 46 -5.672 -4.947 -7.683 1.00 0.61 C ATOM 691 C THR A 46 -4.853 -6.142 -8.092 1.00 0.65 C ATOM 692 O THR A 46 -3.650 -6.041 -8.274 1.00 0.94 O ATOM 693 CB THR A 46 -5.883 -4.004 -8.869 1.00 0.66 C ATOM 694 OG1 THR A 46 -6.751 -3.020 -8.397 1.00 0.63 O ATOM 695 CG2 THR A 46 -6.499 -4.674 -10.099 1.00 0.79 C ATOM 0 H THR A 46 -3.916 -4.339 -6.765 1.00 0.53 H new ATOM 0 HA THR A 46 -6.650 -5.268 -7.325 1.00 0.61 H new ATOM 0 HB THR A 46 -4.918 -3.625 -9.206 1.00 0.66 H new ATOM 0 HG1 THR A 46 -6.931 -2.373 -9.111 1.00 0.63 H new ATOM 0 HG21 THR A 46 -6.615 -3.938 -10.894 1.00 0.79 H new ATOM 0 HG22 THR A 46 -5.846 -5.477 -10.441 1.00 0.79 H new ATOM 0 HG23 THR A 46 -7.475 -5.085 -9.839 1.00 0.79 H new ATOM 703 N GLY A 47 -5.506 -7.275 -8.248 1.00 0.54 N ATOM 704 CA GLY A 47 -4.862 -8.459 -8.762 1.00 0.53 C ATOM 705 C GLY A 47 -5.624 -9.640 -8.185 1.00 0.51 C ATOM 706 O GLY A 47 -6.679 -9.986 -8.707 1.00 0.63 O ATOM 0 H GLY A 47 -6.493 -7.398 -8.022 1.00 0.54 H new ATOM 0 HA2 GLY A 47 -4.887 -8.474 -9.852 1.00 0.53 H new ATOM 0 HA3 GLY A 47 -3.813 -8.491 -8.467 1.00 0.53 H new ATOM 710 N GLU A 48 -5.140 -10.177 -7.059 1.00 0.44 N ATOM 711 CA GLU A 48 -5.866 -11.159 -6.266 1.00 0.37 C ATOM 712 C GLU A 48 -5.309 -11.207 -4.830 1.00 0.44 C ATOM 713 O GLU A 48 -5.022 -12.279 -4.300 1.00 0.66 O ATOM 714 CB GLU A 48 -5.853 -12.525 -6.991 1.00 0.42 C ATOM 715 CG GLU A 48 -7.178 -13.281 -6.814 1.00 0.59 C ATOM 716 CD GLU A 48 -7.299 -14.487 -7.737 1.00 1.49 C ATOM 717 OE1 GLU A 48 -6.245 -15.045 -8.106 1.00 2.18 O ATOM 718 OE2 GLU A 48 -8.459 -14.823 -8.063 1.00 2.37 O ATOM 0 H GLU A 48 -4.226 -9.936 -6.675 1.00 0.44 H new ATOM 0 HA GLU A 48 -6.912 -10.870 -6.168 1.00 0.37 H new ATOM 0 HB2 GLU A 48 -5.663 -12.370 -8.053 1.00 0.42 H new ATOM 0 HB3 GLU A 48 -5.034 -13.133 -6.606 1.00 0.42 H new ATOM 0 HG2 GLU A 48 -7.267 -13.611 -5.779 1.00 0.59 H new ATOM 0 HG3 GLU A 48 -8.008 -12.600 -7.004 1.00 0.59 H new ATOM 725 N ALA A 49 -5.153 -10.041 -4.184 1.00 0.39 N ATOM 726 CA ALA A 49 -4.628 -9.944 -2.822 1.00 0.45 C ATOM 727 C ALA A 49 -5.279 -8.802 -2.035 1.00 0.34 C ATOM 728 O ALA A 49 -6.025 -8.004 -2.600 1.00 0.32 O ATOM 729 CB ALA A 49 -3.112 -9.761 -2.878 1.00 0.59 C ATOM 0 H ALA A 49 -5.390 -9.139 -4.597 1.00 0.39 H new ATOM 0 HA ALA A 49 -4.869 -10.868 -2.297 1.00 0.45 H new ATOM 0 HB1 ALA A 49 -2.717 -9.688 -1.865 1.00 0.59 H new ATOM 0 HB2 ALA A 49 -2.661 -10.615 -3.383 1.00 0.59 H new ATOM 0 HB3 ALA A 49 -2.876 -8.849 -3.426 1.00 0.59 H new ATOM 735 N SER A 50 -4.968 -8.729 -0.732 1.00 0.36 N ATOM 736 CA SER A 50 -5.543 -7.797 0.231 1.00 0.35 C ATOM 737 C SER A 50 -4.454 -7.033 0.983 1.00 0.31 C ATOM 738 O SER A 50 -3.294 -7.454 0.999 1.00 0.37 O ATOM 739 CB SER A 50 -6.378 -8.582 1.246 1.00 0.43 C ATOM 740 OG SER A 50 -7.488 -9.171 0.598 1.00 0.58 O ATOM 0 H SER A 50 -4.277 -9.349 -0.309 1.00 0.36 H new ATOM 0 HA SER A 50 -6.160 -7.081 -0.312 1.00 0.35 H new ATOM 0 HB2 SER A 50 -5.767 -9.354 1.715 1.00 0.43 H new ATOM 0 HB3 SER A 50 -6.719 -7.919 2.041 1.00 0.43 H new ATOM 0 HG SER A 50 -8.019 -9.674 1.251 1.00 0.58 H new ATOM 746 N ILE A 51 -4.842 -5.940 1.660 1.00 0.30 N ATOM 747 CA ILE A 51 -3.903 -5.060 2.335 1.00 0.30 C ATOM 748 C ILE A 51 -2.986 -5.791 3.304 1.00 0.36 C ATOM 749 O ILE A 51 -1.874 -5.330 3.493 1.00 0.50 O ATOM 750 CB ILE A 51 -4.601 -3.867 3.015 1.00 0.33 C ATOM 751 CG1 ILE A 51 -3.684 -2.654 3.023 1.00 0.43 C ATOM 752 CG2 ILE A 51 -5.051 -4.169 4.452 1.00 0.36 C ATOM 753 CD1 ILE A 51 -3.541 -1.976 1.653 1.00 1.80 C ATOM 0 H ILE A 51 -5.816 -5.651 1.749 1.00 0.30 H new ATOM 0 HA ILE A 51 -3.265 -4.660 1.547 1.00 0.30 H new ATOM 0 HB ILE A 51 -5.497 -3.663 2.429 1.00 0.33 H new ATOM 0 HG12 ILE A 51 -4.065 -1.927 3.740 1.00 0.43 H new ATOM 0 HG13 ILE A 51 -2.697 -2.958 3.372 1.00 0.43 H new ATOM 0 HG21 ILE A 51 -5.535 -3.288 4.874 1.00 0.36 H new ATOM 0 HG22 ILE A 51 -5.754 -5.002 4.446 1.00 0.36 H new ATOM 0 HG23 ILE A 51 -4.183 -4.431 5.057 1.00 0.36 H new ATOM 0 HD11 ILE A 51 -2.872 -1.120 1.739 1.00 1.80 H new ATOM 0 HD12 ILE A 51 -3.130 -2.687 0.936 1.00 1.80 H new ATOM 0 HD13 ILE A 51 -4.519 -1.639 1.310 1.00 1.80 H new ATOM 765 N GLN A 52 -3.416 -6.911 3.892 1.00 0.36 N ATOM 766 CA GLN A 52 -2.578 -7.799 4.699 1.00 0.41 C ATOM 767 C GLN A 52 -1.125 -7.823 4.200 1.00 0.38 C ATOM 768 O GLN A 52 -0.182 -7.613 4.963 1.00 0.43 O ATOM 769 CB GLN A 52 -3.161 -9.219 4.642 1.00 0.45 C ATOM 770 CG GLN A 52 -4.502 -9.369 5.373 1.00 0.61 C ATOM 771 CD GLN A 52 -4.332 -9.343 6.890 1.00 1.43 C ATOM 772 OE1 GLN A 52 -3.669 -10.205 7.454 1.00 2.04 O ATOM 773 NE2 GLN A 52 -4.932 -8.370 7.568 1.00 2.20 N ATOM 0 H GLN A 52 -4.381 -7.232 3.817 1.00 0.36 H new ATOM 0 HA GLN A 52 -2.571 -7.425 5.723 1.00 0.41 H new ATOM 0 HB2 GLN A 52 -3.293 -9.506 3.599 1.00 0.45 H new ATOM 0 HB3 GLN A 52 -2.442 -9.914 5.075 1.00 0.45 H new ATOM 0 HG2 GLN A 52 -5.172 -8.565 5.069 1.00 0.61 H new ATOM 0 HG3 GLN A 52 -4.974 -10.306 5.077 1.00 0.61 H new ATOM 0 HE21 GLN A 52 -5.478 -7.665 7.073 1.00 2.20 H new ATOM 0 HE22 GLN A 52 -4.846 -8.328 8.584 1.00 2.20 H new ATOM 782 N GLN A 53 -0.946 -8.055 2.897 1.00 0.34 N ATOM 783 CA GLN A 53 0.397 -8.147 2.333 1.00 0.37 C ATOM 784 C GLN A 53 1.110 -6.786 2.345 1.00 0.36 C ATOM 785 O GLN A 53 2.300 -6.687 2.649 1.00 0.36 O ATOM 786 CB GLN A 53 0.333 -8.726 0.918 1.00 0.39 C ATOM 787 CG GLN A 53 -0.418 -10.062 0.858 1.00 0.56 C ATOM 788 CD GLN A 53 -0.260 -10.725 -0.508 1.00 1.00 C ATOM 789 OE1 GLN A 53 -0.312 -10.061 -1.537 1.00 2.50 O ATOM 790 NE2 GLN A 53 -0.059 -12.038 -0.540 1.00 0.93 N ATOM 0 H GLN A 53 -1.703 -8.180 2.225 1.00 0.34 H new ATOM 0 HA GLN A 53 0.984 -8.820 2.958 1.00 0.37 H new ATOM 0 HB2 GLN A 53 -0.156 -8.009 0.258 1.00 0.39 H new ATOM 0 HB3 GLN A 53 1.346 -8.866 0.541 1.00 0.39 H new ATOM 0 HG2 GLN A 53 -0.042 -10.729 1.634 1.00 0.56 H new ATOM 0 HG3 GLN A 53 -1.475 -9.897 1.065 1.00 0.56 H new ATOM 0 HE21 GLN A 53 -0.020 -12.569 0.330 1.00 0.93 H new ATOM 0 HE22 GLN A 53 0.056 -12.515 -1.434 1.00 0.93 H new ATOM 799 N VAL A 54 0.373 -5.729 2.000 1.00 0.38 N ATOM 800 CA VAL A 54 0.892 -4.372 1.929 1.00 0.34 C ATOM 801 C VAL A 54 1.263 -3.873 3.329 1.00 0.32 C ATOM 802 O VAL A 54 2.249 -3.163 3.489 1.00 0.32 O ATOM 803 CB VAL A 54 -0.136 -3.445 1.258 1.00 0.34 C ATOM 804 CG1 VAL A 54 0.451 -2.043 1.051 1.00 0.33 C ATOM 805 CG2 VAL A 54 -0.619 -4.035 -0.073 1.00 0.38 C ATOM 0 H VAL A 54 -0.616 -5.798 1.759 1.00 0.38 H new ATOM 0 HA VAL A 54 1.796 -4.367 1.321 1.00 0.34 H new ATOM 0 HB VAL A 54 -0.997 -3.359 1.921 1.00 0.34 H new ATOM 0 HG11 VAL A 54 -0.293 -1.404 0.575 1.00 0.33 H new ATOM 0 HG12 VAL A 54 0.730 -1.619 2.016 1.00 0.33 H new ATOM 0 HG13 VAL A 54 1.334 -2.108 0.415 1.00 0.33 H new ATOM 0 HG21 VAL A 54 -1.345 -3.361 -0.528 1.00 0.38 H new ATOM 0 HG22 VAL A 54 0.230 -4.160 -0.745 1.00 0.38 H new ATOM 0 HG23 VAL A 54 -1.086 -5.003 0.106 1.00 0.38 H new ATOM 815 N GLU A 55 0.473 -4.243 4.338 1.00 0.37 N ATOM 816 CA GLU A 55 0.723 -3.984 5.739 1.00 0.39 C ATOM 817 C GLU A 55 2.080 -4.590 6.098 1.00 0.28 C ATOM 818 O GLU A 55 2.977 -3.877 6.543 1.00 0.24 O ATOM 819 CB GLU A 55 -0.444 -4.569 6.550 1.00 0.53 C ATOM 820 CG GLU A 55 -0.484 -4.045 7.989 1.00 0.73 C ATOM 821 CD GLU A 55 0.607 -4.630 8.881 1.00 2.25 C ATOM 822 OE1 GLU A 55 0.929 -5.820 8.679 1.00 3.12 O ATOM 823 OE2 GLU A 55 1.089 -3.878 9.755 1.00 3.16 O ATOM 0 H GLU A 55 -0.396 -4.754 4.184 1.00 0.37 H new ATOM 0 HA GLU A 55 0.773 -2.920 5.968 1.00 0.39 H new ATOM 0 HB2 GLU A 55 -1.384 -4.327 6.053 1.00 0.53 H new ATOM 0 HB3 GLU A 55 -0.362 -5.656 6.565 1.00 0.53 H new ATOM 0 HG2 GLU A 55 -0.387 -2.959 7.975 1.00 0.73 H new ATOM 0 HG3 GLU A 55 -1.458 -4.272 8.423 1.00 0.73 H new ATOM 830 N GLN A 56 2.249 -5.890 5.816 1.00 0.31 N ATOM 831 CA GLN A 56 3.497 -6.589 6.090 1.00 0.33 C ATOM 832 C GLN A 56 4.668 -5.846 5.444 1.00 0.31 C ATOM 833 O GLN A 56 5.608 -5.469 6.141 1.00 0.32 O ATOM 834 CB GLN A 56 3.387 -8.061 5.666 1.00 0.42 C ATOM 835 CG GLN A 56 4.512 -8.942 6.239 1.00 0.49 C ATOM 836 CD GLN A 56 5.683 -9.145 5.278 1.00 1.83 C ATOM 837 OE1 GLN A 56 6.132 -8.221 4.610 1.00 3.08 O ATOM 838 NE2 GLN A 56 6.195 -10.369 5.186 1.00 2.76 N ATOM 0 H GLN A 56 1.527 -6.475 5.396 1.00 0.31 H new ATOM 0 HA GLN A 56 3.694 -6.598 7.162 1.00 0.33 H new ATOM 0 HB2 GLN A 56 2.424 -8.455 5.991 1.00 0.42 H new ATOM 0 HB3 GLN A 56 3.405 -8.121 4.578 1.00 0.42 H new ATOM 0 HG2 GLN A 56 4.883 -8.490 7.159 1.00 0.49 H new ATOM 0 HG3 GLN A 56 4.099 -9.915 6.506 1.00 0.49 H new ATOM 0 HE21 GLN A 56 5.809 -11.127 5.749 1.00 2.76 H new ATOM 0 HE22 GLN A 56 6.973 -10.550 4.552 1.00 2.76 H new ATOM 847 N ALA A 57 4.599 -5.569 4.137 1.00 0.37 N ATOM 848 CA ALA A 57 5.605 -4.751 3.470 1.00 0.44 C ATOM 849 C ALA A 57 5.826 -3.428 4.215 1.00 0.42 C ATOM 850 O ALA A 57 6.960 -3.042 4.507 1.00 0.49 O ATOM 851 CB ALA A 57 5.170 -4.487 2.029 1.00 0.51 C ATOM 0 H ALA A 57 3.855 -5.902 3.524 1.00 0.37 H new ATOM 0 HA ALA A 57 6.552 -5.291 3.470 1.00 0.44 H new ATOM 0 HB1 ALA A 57 5.921 -3.876 1.529 1.00 0.51 H new ATOM 0 HB2 ALA A 57 5.064 -5.435 1.502 1.00 0.51 H new ATOM 0 HB3 ALA A 57 4.215 -3.962 2.028 1.00 0.51 H new ATOM 857 N GLY A 58 4.727 -2.752 4.555 1.00 0.37 N ATOM 858 CA GLY A 58 4.679 -1.513 5.295 1.00 0.38 C ATOM 859 C GLY A 58 5.456 -1.564 6.598 1.00 0.44 C ATOM 860 O GLY A 58 5.809 -0.503 7.105 1.00 0.50 O ATOM 0 H GLY A 58 3.797 -3.084 4.301 1.00 0.37 H new ATOM 0 HA2 GLY A 58 5.077 -0.711 4.674 1.00 0.38 H new ATOM 0 HA3 GLY A 58 3.639 -1.265 5.509 1.00 0.38 H new ATOM 864 N ALA A 59 5.776 -2.750 7.130 1.00 0.48 N ATOM 865 CA ALA A 59 6.669 -2.895 8.268 1.00 0.56 C ATOM 866 C ALA A 59 7.951 -2.068 8.127 1.00 0.62 C ATOM 867 O ALA A 59 8.529 -1.717 9.149 1.00 0.74 O ATOM 868 CB ALA A 59 7.011 -4.366 8.506 1.00 0.61 C ATOM 0 H ALA A 59 5.417 -3.636 6.775 1.00 0.48 H new ATOM 0 HA ALA A 59 6.132 -2.507 9.133 1.00 0.56 H new ATOM 0 HB1 ALA A 59 7.680 -4.450 9.362 1.00 0.61 H new ATOM 0 HB2 ALA A 59 6.096 -4.925 8.704 1.00 0.61 H new ATOM 0 HB3 ALA A 59 7.501 -4.773 7.621 1.00 0.61 H new ATOM 874 N PHE A 60 8.392 -1.720 6.907 1.00 0.58 N ATOM 875 CA PHE A 60 9.518 -0.802 6.751 1.00 0.64 C ATOM 876 C PHE A 60 9.330 0.528 7.504 1.00 0.63 C ATOM 877 O PHE A 60 10.320 1.088 7.969 1.00 0.74 O ATOM 878 CB PHE A 60 9.894 -0.604 5.271 1.00 0.66 C ATOM 879 CG PHE A 60 8.886 0.116 4.389 1.00 0.61 C ATOM 880 CD1 PHE A 60 8.729 1.510 4.490 1.00 1.67 C ATOM 881 CD2 PHE A 60 8.216 -0.575 3.363 1.00 2.19 C ATOM 882 CE1 PHE A 60 7.777 2.174 3.697 1.00 1.66 C ATOM 883 CE2 PHE A 60 7.290 0.094 2.543 1.00 2.24 C ATOM 884 CZ PHE A 60 7.054 1.467 2.724 1.00 0.77 C ATOM 0 H PHE A 60 7.990 -2.057 6.032 1.00 0.58 H new ATOM 0 HA PHE A 60 10.371 -1.281 7.232 1.00 0.64 H new ATOM 0 HB2 PHE A 60 10.833 -0.051 5.232 1.00 0.66 H new ATOM 0 HB3 PHE A 60 10.083 -1.585 4.836 1.00 0.66 H new ATOM 0 HD1 PHE A 60 9.342 2.072 5.179 1.00 1.67 H new ATOM 0 HD2 PHE A 60 8.414 -1.625 3.204 1.00 2.19 H new ATOM 0 HE1 PHE A 60 7.602 3.230 3.837 1.00 1.66 H new ATOM 0 HE2 PHE A 60 6.760 -0.448 1.774 1.00 2.24 H new ATOM 0 HZ PHE A 60 6.320 1.976 2.117 1.00 0.77 H new ATOM 894 N GLU A 61 8.094 1.040 7.596 1.00 0.54 N ATOM 895 CA GLU A 61 7.742 2.293 8.279 1.00 0.54 C ATOM 896 C GLU A 61 6.719 2.076 9.417 1.00 0.54 C ATOM 897 O GLU A 61 6.589 2.913 10.304 1.00 0.76 O ATOM 898 CB GLU A 61 7.238 3.290 7.220 1.00 0.56 C ATOM 899 CG GLU A 61 7.010 4.726 7.716 1.00 1.28 C ATOM 900 CD GLU A 61 8.320 5.434 8.021 1.00 1.20 C ATOM 901 OE1 GLU A 61 8.847 6.045 7.067 1.00 1.80 O ATOM 902 OE2 GLU A 61 8.766 5.369 9.183 1.00 2.67 O ATOM 0 H GLU A 61 7.284 0.577 7.183 1.00 0.54 H new ATOM 0 HA GLU A 61 8.626 2.700 8.770 1.00 0.54 H new ATOM 0 HB2 GLU A 61 7.957 3.317 6.401 1.00 0.56 H new ATOM 0 HB3 GLU A 61 6.301 2.914 6.809 1.00 0.56 H new ATOM 0 HG2 GLU A 61 6.461 5.288 6.961 1.00 1.28 H new ATOM 0 HG3 GLU A 61 6.390 4.707 8.613 1.00 1.28 H new ATOM 909 N HIS A 62 5.993 0.952 9.406 1.00 0.49 N ATOM 910 CA HIS A 62 4.944 0.588 10.355 1.00 0.51 C ATOM 911 C HIS A 62 3.671 1.412 10.106 1.00 0.44 C ATOM 912 O HIS A 62 3.173 2.074 11.015 1.00 0.48 O ATOM 913 CB HIS A 62 5.422 0.697 11.820 1.00 0.60 C ATOM 914 CG HIS A 62 6.835 0.248 12.117 1.00 0.68 C ATOM 915 ND1 HIS A 62 7.556 -0.738 11.482 1.00 0.71 N ATOM 916 CD2 HIS A 62 7.653 0.794 13.072 1.00 0.88 C ATOM 917 CE1 HIS A 62 8.770 -0.790 12.054 1.00 0.91 C ATOM 918 NE2 HIS A 62 8.877 0.120 13.034 1.00 1.04 N ATOM 0 H HIS A 62 6.132 0.235 8.694 1.00 0.49 H new ATOM 0 HA HIS A 62 4.700 -0.461 10.188 1.00 0.51 H new ATOM 0 HB2 HIS A 62 5.325 1.737 12.131 1.00 0.60 H new ATOM 0 HB3 HIS A 62 4.743 0.113 12.442 1.00 0.60 H new ATOM 0 HD1 HIS A 62 7.227 -1.324 10.715 1.00 0.71 H new ATOM 0 HD2 HIS A 62 7.396 1.604 13.738 1.00 0.88 H new ATOM 0 HE1 HIS A 62 9.555 -1.473 11.764 1.00 0.91 H new ATOM 926 N LEU A 63 3.125 1.389 8.882 1.00 0.40 N ATOM 927 CA LEU A 63 1.952 2.217 8.590 1.00 0.38 C ATOM 928 C LEU A 63 0.693 1.632 9.230 1.00 0.38 C ATOM 929 O LEU A 63 0.676 0.469 9.626 1.00 0.51 O ATOM 930 CB LEU A 63 1.727 2.391 7.079 1.00 0.37 C ATOM 931 CG LEU A 63 2.888 3.008 6.283 1.00 0.55 C ATOM 932 CD1 LEU A 63 3.686 4.028 7.093 1.00 1.37 C ATOM 933 CD2 LEU A 63 3.842 1.944 5.739 1.00 1.39 C ATOM 0 H LEU A 63 3.464 0.825 8.103 1.00 0.40 H new ATOM 0 HA LEU A 63 2.151 3.199 9.019 1.00 0.38 H new ATOM 0 HB2 LEU A 63 1.501 1.414 6.652 1.00 0.37 H new ATOM 0 HB3 LEU A 63 0.844 3.014 6.934 1.00 0.37 H new ATOM 0 HG LEU A 63 2.417 3.526 5.448 1.00 0.55 H new ATOM 0 HD11 LEU A 63 4.492 4.430 6.479 1.00 1.37 H new ATOM 0 HD12 LEU A 63 3.029 4.840 7.405 1.00 1.37 H new ATOM 0 HD13 LEU A 63 4.107 3.544 7.974 1.00 1.37 H new ATOM 0 HD21 LEU A 63 4.646 2.426 5.184 1.00 1.39 H new ATOM 0 HD22 LEU A 63 4.264 1.375 6.568 1.00 1.39 H new ATOM 0 HD23 LEU A 63 3.297 1.271 5.077 1.00 1.39 H new ATOM 945 N LYS A 64 -0.384 2.427 9.279 1.00 0.43 N ATOM 946 CA LYS A 64 -1.710 1.963 9.658 1.00 0.41 C ATOM 947 C LYS A 64 -2.647 2.234 8.482 1.00 0.56 C ATOM 948 O LYS A 64 -2.771 3.381 8.045 1.00 1.19 O ATOM 949 CB LYS A 64 -2.164 2.559 11.008 1.00 0.36 C ATOM 950 CG LYS A 64 -1.846 4.041 11.273 1.00 0.47 C ATOM 951 CD LYS A 64 -2.940 5.018 10.811 1.00 1.64 C ATOM 952 CE LYS A 64 -3.700 5.684 11.970 1.00 2.61 C ATOM 953 NZ LYS A 64 -4.696 4.785 12.586 1.00 4.16 N ATOM 0 H LYS A 64 -0.351 3.421 9.052 1.00 0.43 H new ATOM 0 HA LYS A 64 -1.715 0.890 9.848 1.00 0.41 H new ATOM 0 HB2 LYS A 64 -3.243 2.427 11.088 1.00 0.36 H new ATOM 0 HB3 LYS A 64 -1.711 1.970 11.805 1.00 0.36 H new ATOM 0 HG2 LYS A 64 -1.680 4.179 12.341 1.00 0.47 H new ATOM 0 HG3 LYS A 64 -0.913 4.295 10.770 1.00 0.47 H new ATOM 0 HD2 LYS A 64 -2.486 5.792 10.193 1.00 1.64 H new ATOM 0 HD3 LYS A 64 -3.651 4.483 10.181 1.00 1.64 H new ATOM 0 HE2 LYS A 64 -2.988 6.006 12.730 1.00 2.61 H new ATOM 0 HE3 LYS A 64 -4.202 6.580 11.604 1.00 2.61 H new ATOM 0 HZ1 LYS A 64 -5.478 5.349 12.977 1.00 4.16 H new ATOM 0 HZ2 LYS A 64 -5.066 4.132 11.866 1.00 4.16 H new ATOM 0 HZ3 LYS A 64 -4.247 4.240 13.350 1.00 4.16 H new ATOM 967 N ILE A 65 -3.251 1.165 7.948 1.00 0.30 N ATOM 968 CA ILE A 65 -4.176 1.203 6.825 1.00 0.30 C ATOM 969 C ILE A 65 -5.510 0.630 7.292 1.00 0.39 C ATOM 970 O ILE A 65 -5.520 -0.338 8.051 1.00 0.64 O ATOM 971 CB ILE A 65 -3.644 0.426 5.602 1.00 0.33 C ATOM 972 CG1 ILE A 65 -2.109 0.416 5.535 1.00 0.36 C ATOM 973 CG2 ILE A 65 -4.325 0.937 4.328 1.00 0.33 C ATOM 974 CD1 ILE A 65 -1.519 -0.087 4.224 1.00 0.58 C ATOM 0 H ILE A 65 -3.099 0.221 8.303 1.00 0.30 H new ATOM 0 HA ILE A 65 -4.296 2.236 6.499 1.00 0.30 H new ATOM 0 HB ILE A 65 -3.910 -0.626 5.707 1.00 0.33 H new ATOM 0 HG12 ILE A 65 -1.747 1.429 5.713 1.00 0.36 H new ATOM 0 HG13 ILE A 65 -1.730 -0.205 6.347 1.00 0.36 H new ATOM 0 HG21 ILE A 65 -3.947 0.386 3.467 1.00 0.33 H new ATOM 0 HG22 ILE A 65 -5.402 0.791 4.408 1.00 0.33 H new ATOM 0 HG23 ILE A 65 -4.111 1.998 4.202 1.00 0.33 H new ATOM 0 HD11 ILE A 65 -0.431 -0.054 4.279 1.00 0.58 H new ATOM 0 HD12 ILE A 65 -1.843 -1.113 4.049 1.00 0.58 H new ATOM 0 HD13 ILE A 65 -1.860 0.546 3.405 1.00 0.58 H new ATOM 986 N ILE A 66 -6.623 1.227 6.859 1.00 0.30 N ATOM 987 CA ILE A 66 -7.968 0.826 7.238 1.00 0.35 C ATOM 988 C ILE A 66 -8.790 0.596 5.959 1.00 0.35 C ATOM 989 O ILE A 66 -8.764 1.444 5.061 1.00 0.32 O ATOM 990 CB ILE A 66 -8.605 1.899 8.148 1.00 0.41 C ATOM 991 CG1 ILE A 66 -7.748 2.167 9.403 1.00 0.52 C ATOM 992 CG2 ILE A 66 -10.004 1.452 8.604 1.00 0.47 C ATOM 993 CD1 ILE A 66 -6.811 3.369 9.243 1.00 1.59 C ATOM 0 H ILE A 66 -6.607 2.022 6.220 1.00 0.30 H new ATOM 0 HA ILE A 66 -7.943 -0.103 7.807 1.00 0.35 H new ATOM 0 HB ILE A 66 -8.671 2.815 7.561 1.00 0.41 H new ATOM 0 HG12 ILE A 66 -8.405 2.337 10.256 1.00 0.52 H new ATOM 0 HG13 ILE A 66 -7.156 1.280 9.628 1.00 0.52 H new ATOM 0 HG21 ILE A 66 -10.440 2.219 9.245 1.00 0.47 H new ATOM 0 HG22 ILE A 66 -10.641 1.303 7.732 1.00 0.47 H new ATOM 0 HG23 ILE A 66 -9.924 0.517 9.159 1.00 0.47 H new ATOM 0 HD11 ILE A 66 -6.235 3.506 10.158 1.00 1.59 H new ATOM 0 HD12 ILE A 66 -6.131 3.192 8.410 1.00 1.59 H new ATOM 0 HD13 ILE A 66 -7.399 4.265 9.047 1.00 1.59 H new ATOM 1005 N PRO A 67 -9.516 -0.532 5.848 1.00 0.43 N ATOM 1006 CA PRO A 67 -10.476 -0.742 4.778 1.00 0.53 C ATOM 1007 C PRO A 67 -11.686 0.166 5.009 1.00 0.60 C ATOM 1008 O PRO A 67 -12.574 -0.191 5.778 1.00 0.76 O ATOM 1009 CB PRO A 67 -10.857 -2.228 4.856 1.00 0.65 C ATOM 1010 CG PRO A 67 -10.652 -2.582 6.329 1.00 0.61 C ATOM 1011 CD PRO A 67 -9.506 -1.670 6.761 1.00 0.50 C ATOM 0 HA PRO A 67 -10.079 -0.501 3.792 1.00 0.53 H new ATOM 0 HB2 PRO A 67 -11.889 -2.393 4.545 1.00 0.65 H new ATOM 0 HB3 PRO A 67 -10.227 -2.837 4.207 1.00 0.65 H new ATOM 0 HG2 PRO A 67 -11.553 -2.399 6.915 1.00 0.61 H new ATOM 0 HG3 PRO A 67 -10.397 -3.634 6.457 1.00 0.61 H new ATOM 0 HD2 PRO A 67 -9.639 -1.342 7.792 1.00 0.50 H new ATOM 0 HD3 PRO A 67 -8.553 -2.196 6.715 1.00 0.50 H new ATOM 1019 N GLU A 68 -11.726 1.329 4.347 1.00 0.62 N ATOM 1020 CA GLU A 68 -12.842 2.254 4.409 1.00 0.77 C ATOM 1021 C GLU A 68 -14.174 1.526 4.203 1.00 1.13 C ATOM 1022 O GLU A 68 -15.117 1.706 4.970 1.00 2.72 O ATOM 1023 CB GLU A 68 -12.635 3.357 3.356 1.00 1.01 C ATOM 1024 CG GLU A 68 -13.428 4.589 3.786 1.00 2.41 C ATOM 1025 CD GLU A 68 -13.334 5.751 2.810 1.00 2.73 C ATOM 1026 OE1 GLU A 68 -13.453 5.500 1.593 1.00 3.10 O ATOM 1027 OE2 GLU A 68 -13.083 6.872 3.309 1.00 3.32 O ATOM 0 H GLU A 68 -10.967 1.650 3.746 1.00 0.62 H new ATOM 0 HA GLU A 68 -12.881 2.709 5.399 1.00 0.77 H new ATOM 0 HB2 GLU A 68 -11.576 3.600 3.265 1.00 1.01 H new ATOM 0 HB3 GLU A 68 -12.969 3.014 2.377 1.00 1.01 H new ATOM 0 HG2 GLU A 68 -14.475 4.312 3.906 1.00 2.41 H new ATOM 0 HG3 GLU A 68 -13.071 4.917 4.762 1.00 2.41 H new