USER MOD reduce.3.24.130724 H: found=0, std=0, add=520, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 520 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 6 TYR OH : rot 60:sc= -0.583 USER MOD Set 1.2: A 48 SER OG : rot -127:sc= 0.0534 USER MOD Set 1.3: A 52 LYS NZ :NH3+ -166:sc= -0.0674 (180deg=-0.325) USER MOD Single : A 7 GLN : amide:sc= -0.33 X(o=-0.33,f=-0.33) USER MOD Single : A 9 GLN : amide:sc=-0.00384 X(o=-0.0038,f=0) USER MOD Single : A 11 GLN : amide:sc= -1.35 K(o=-1.4,f=-2.4) USER MOD Single : A 15 LYS NZ :NH3+ 158:sc= -0.0581 (180deg=-0.363) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 81:sc= 0.226 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.867 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 32 SER OG : rot -87:sc= 0.22 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 170:sc= -0.0205 USER MOD Single : A 39 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0244) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -163:sc= -0.0348 (180deg=-0.296) USER MOD Single : A 54 LYS NZ :NH3+ 178:sc= 0.275 (180deg=0.274) USER MOD Single : A 56 GLN : amide:sc= -0.0486 X(o=-0.049,f=-0.34) USER MOD Single : A 57 LYS NZ :NH3+ -145:sc= -0.0606 (180deg=-0.355) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.555 USER MOD Single : A 66 LYS NZ :NH3+ -163:sc= 0.18 (180deg=0.101) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 6 3.590 0.865 1.114 1.00 63.00 N ATOM 2 CA TYR A 6 4.104 0.823 -0.250 1.00 74.31 C ATOM 3 C TYR A 6 3.374 -0.234 -1.074 1.00 42.02 C ATOM 4 O TYR A 6 2.503 -0.940 -0.566 1.00 43.33 O ATOM 5 CB TYR A 6 5.605 0.533 -0.244 1.00 5.25 C ATOM 6 CG TYR A 6 6.369 1.321 0.797 1.00 65.04 C ATOM 7 CD1 TYR A 6 6.445 2.707 0.730 1.00 22.42 C ATOM 8 CD2 TYR A 6 7.015 0.679 1.847 1.00 52.34 C ATOM 9 CE1 TYR A 6 7.143 3.430 1.678 1.00 52.11 C ATOM 10 CE2 TYR A 6 7.713 1.395 2.800 1.00 65.22 C ATOM 11 CZ TYR A 6 7.775 2.770 2.711 1.00 70.22 C ATOM 12 OH TYR A 6 8.470 3.487 3.658 1.00 54.13 O ATOM 0 HA TYR A 6 3.932 1.798 -0.706 1.00 74.31 H new ATOM 0 HB2 TYR A 6 5.760 -0.531 -0.068 1.00 5.25 H new ATOM 0 HB3 TYR A 6 6.014 0.756 -1.229 1.00 5.25 H new ATOM 0 HD1 TYR A 6 5.950 3.228 -0.077 1.00 22.42 H new ATOM 0 HD2 TYR A 6 6.970 -0.398 1.919 1.00 52.34 H new ATOM 0 HE1 TYR A 6 7.193 4.507 1.611 1.00 52.11 H new ATOM 0 HE2 TYR A 6 8.208 0.881 3.611 1.00 65.22 H new ATOM 0 HH TYR A 6 7.862 4.109 4.109 1.00 54.13 H new ATOM 22 N GLN A 7 3.738 -0.336 -2.348 1.00 72.05 N ATOM 23 CA GLN A 7 3.118 -1.306 -3.244 1.00 24.23 C ATOM 24 C GLN A 7 2.989 -2.667 -2.567 1.00 12.55 C ATOM 25 O GLN A 7 3.366 -2.832 -1.406 1.00 53.32 O ATOM 26 CB GLN A 7 3.936 -1.439 -4.530 1.00 33.22 C ATOM 27 CG GLN A 7 3.691 -0.317 -5.525 1.00 53.23 C ATOM 28 CD GLN A 7 2.223 -0.152 -5.869 1.00 45.13 C ATOM 29 OE1 GLN A 7 1.575 0.801 -5.435 1.00 64.20 O ATOM 30 NE2 GLN A 7 1.691 -1.082 -6.654 1.00 10.52 N ATOM 0 H GLN A 7 4.458 0.240 -2.783 1.00 72.05 H new ATOM 0 HA GLN A 7 2.119 -0.947 -3.492 1.00 24.23 H new ATOM 0 HB2 GLN A 7 4.996 -1.463 -4.276 1.00 33.22 H new ATOM 0 HB3 GLN A 7 3.700 -2.392 -5.004 1.00 33.22 H new ATOM 0 HG2 GLN A 7 4.071 0.618 -5.113 1.00 53.23 H new ATOM 0 HG3 GLN A 7 4.254 -0.516 -6.437 1.00 53.23 H new ATOM 0 HE21 GLN A 7 2.265 -1.855 -6.991 1.00 10.52 H new ATOM 0 HE22 GLN A 7 0.708 -1.023 -6.920 1.00 10.52 H new ATOM 39 N ASP A 8 2.453 -3.637 -3.298 1.00 64.33 N ATOM 40 CA ASP A 8 2.275 -4.984 -2.769 1.00 34.25 C ATOM 41 C ASP A 8 3.404 -5.345 -1.808 1.00 15.31 C ATOM 42 O ASP A 8 3.184 -6.023 -0.805 1.00 20.01 O ATOM 43 CB ASP A 8 2.215 -6.001 -3.910 1.00 4.50 C ATOM 44 CG ASP A 8 0.989 -5.820 -4.783 1.00 32.45 C ATOM 45 OD1 ASP A 8 0.023 -5.177 -4.322 1.00 33.52 O ATOM 46 OD2 ASP A 8 0.995 -6.323 -5.926 1.00 34.21 O ATOM 0 H ASP A 8 2.134 -3.516 -4.259 1.00 64.33 H new ATOM 0 HA ASP A 8 1.333 -5.010 -2.221 1.00 34.25 H new ATOM 0 HB2 ASP A 8 3.111 -5.908 -4.523 1.00 4.50 H new ATOM 0 HB3 ASP A 8 2.216 -7.009 -3.495 1.00 4.50 H new ATOM 51 N GLN A 9 4.611 -4.887 -2.123 1.00 52.03 N ATOM 52 CA GLN A 9 5.774 -5.163 -1.289 1.00 20.24 C ATOM 53 C GLN A 9 5.453 -4.934 0.185 1.00 65.42 C ATOM 54 O GLN A 9 5.772 -5.765 1.035 1.00 72.34 O ATOM 55 CB GLN A 9 6.951 -4.282 -1.710 1.00 1.34 C ATOM 56 CG GLN A 9 7.441 -4.555 -3.122 1.00 63.23 C ATOM 57 CD GLN A 9 8.522 -3.588 -3.563 1.00 3.35 C ATOM 58 OE1 GLN A 9 8.384 -2.905 -4.578 1.00 3.32 O ATOM 59 NE2 GLN A 9 9.607 -3.524 -2.799 1.00 12.01 N ATOM 0 H GLN A 9 4.809 -4.323 -2.950 1.00 52.03 H new ATOM 0 HA GLN A 9 6.047 -6.210 -1.424 1.00 20.24 H new ATOM 0 HB2 GLN A 9 6.656 -3.235 -1.633 1.00 1.34 H new ATOM 0 HB3 GLN A 9 7.775 -4.434 -1.013 1.00 1.34 H new ATOM 0 HG2 GLN A 9 7.825 -5.573 -3.178 1.00 63.23 H new ATOM 0 HG3 GLN A 9 6.600 -4.493 -3.813 1.00 63.23 H new ATOM 0 HE21 GLN A 9 9.679 -4.108 -1.966 1.00 12.01 H new ATOM 0 HE22 GLN A 9 10.367 -2.890 -3.045 1.00 12.01 H new ATOM 68 N GLU A 10 4.822 -3.802 0.479 1.00 20.21 N ATOM 69 CA GLU A 10 4.460 -3.465 1.851 1.00 40.43 C ATOM 70 C GLU A 10 3.214 -4.229 2.288 1.00 12.23 C ATOM 71 O GLU A 10 3.102 -4.645 3.441 1.00 11.52 O ATOM 72 CB GLU A 10 4.221 -1.959 1.983 1.00 70.02 C ATOM 73 CG GLU A 10 4.027 -1.497 3.417 1.00 20.02 C ATOM 74 CD GLU A 10 2.811 -0.607 3.584 1.00 11.30 C ATOM 75 OE1 GLU A 10 1.773 -0.897 2.953 1.00 32.33 O ATOM 76 OE2 GLU A 10 2.897 0.380 4.344 1.00 30.14 O ATOM 0 H GLU A 10 4.551 -3.103 -0.213 1.00 20.21 H new ATOM 0 HA GLU A 10 5.287 -3.753 2.500 1.00 40.43 H new ATOM 0 HB2 GLU A 10 5.067 -1.426 1.550 1.00 70.02 H new ATOM 0 HB3 GLU A 10 3.341 -1.687 1.400 1.00 70.02 H new ATOM 0 HG2 GLU A 10 3.927 -2.368 4.065 1.00 20.02 H new ATOM 0 HG3 GLU A 10 4.915 -0.957 3.744 1.00 20.02 H new ATOM 83 N GLN A 11 2.281 -4.409 1.359 1.00 15.33 N ATOM 84 CA GLN A 11 1.042 -5.121 1.649 1.00 30.53 C ATOM 85 C GLN A 11 1.327 -6.561 2.064 1.00 73.45 C ATOM 86 O GLN A 11 0.591 -7.146 2.859 1.00 53.13 O ATOM 87 CB GLN A 11 0.120 -5.102 0.429 1.00 71.20 C ATOM 88 CG GLN A 11 0.050 -6.433 -0.301 1.00 75.55 C ATOM 89 CD GLN A 11 -0.689 -6.336 -1.622 1.00 32.42 C ATOM 90 OE1 GLN A 11 -1.330 -5.327 -1.915 1.00 41.40 O ATOM 91 NE2 GLN A 11 -0.603 -7.389 -2.427 1.00 55.42 N ATOM 0 H GLN A 11 2.359 -4.072 0.400 1.00 15.33 H new ATOM 0 HA GLN A 11 0.546 -4.614 2.477 1.00 30.53 H new ATOM 0 HB2 GLN A 11 -0.883 -4.818 0.747 1.00 71.20 H new ATOM 0 HB3 GLN A 11 0.464 -4.334 -0.264 1.00 71.20 H new ATOM 0 HG2 GLN A 11 1.061 -6.798 -0.481 1.00 75.55 H new ATOM 0 HG3 GLN A 11 -0.445 -7.166 0.335 1.00 75.55 H new ATOM 0 HE21 GLN A 11 -0.060 -8.205 -2.143 1.00 55.42 H new ATOM 0 HE22 GLN A 11 -1.080 -7.382 -3.329 1.00 55.42 H new ATOM 100 N ARG A 12 2.399 -7.128 1.519 1.00 53.41 N ATOM 101 CA ARG A 12 2.780 -8.500 1.831 1.00 54.12 C ATOM 102 C ARG A 12 3.436 -8.583 3.206 1.00 43.33 C ATOM 103 O ARG A 12 2.994 -9.339 4.071 1.00 14.42 O ATOM 104 CB ARG A 12 3.733 -9.042 0.765 1.00 45.23 C ATOM 105 CG ARG A 12 3.030 -9.524 -0.494 1.00 1.25 C ATOM 106 CD ARG A 12 4.012 -9.731 -1.636 1.00 22.31 C ATOM 107 NE ARG A 12 3.345 -10.169 -2.859 1.00 34.22 N ATOM 108 CZ ARG A 12 3.982 -10.711 -3.891 1.00 2.14 C ATOM 109 NH1 ARG A 12 5.296 -10.881 -3.847 1.00 4.11 N ATOM 110 NH2 ARG A 12 3.305 -11.084 -4.969 1.00 30.42 N ATOM 0 H ARG A 12 3.019 -6.658 0.859 1.00 53.41 H new ATOM 0 HA ARG A 12 1.875 -9.108 1.842 1.00 54.12 H new ATOM 0 HB2 ARG A 12 4.446 -8.262 0.497 1.00 45.23 H new ATOM 0 HB3 ARG A 12 4.307 -9.866 1.188 1.00 45.23 H new ATOM 0 HG2 ARG A 12 2.510 -10.459 -0.286 1.00 1.25 H new ATOM 0 HG3 ARG A 12 2.274 -8.797 -0.790 1.00 1.25 H new ATOM 0 HD2 ARG A 12 4.546 -8.800 -1.828 1.00 22.31 H new ATOM 0 HD3 ARG A 12 4.757 -10.472 -1.344 1.00 22.31 H new ATOM 0 HE ARG A 12 2.334 -10.052 -2.924 1.00 34.22 H new ATOM 0 HH11 ARG A 12 5.820 -10.595 -3.020 1.00 4.11 H new ATOM 0 HH12 ARG A 12 5.783 -11.297 -4.640 1.00 4.11 H new ATOM 0 HH21 ARG A 12 2.294 -10.955 -5.006 1.00 30.42 H new ATOM 0 HH22 ARG A 12 3.796 -11.500 -5.761 1.00 30.42 H new ATOM 124 N ILE A 13 4.494 -7.802 3.399 1.00 53.44 N ATOM 125 CA ILE A 13 5.210 -7.787 4.668 1.00 44.43 C ATOM 126 C ILE A 13 4.296 -7.357 5.810 1.00 3.21 C ATOM 127 O ILE A 13 4.546 -7.675 6.973 1.00 24.25 O ATOM 128 CB ILE A 13 6.427 -6.844 4.616 1.00 10.31 C ATOM 129 CG1 ILE A 13 5.968 -5.384 4.588 1.00 31.41 C ATOM 130 CG2 ILE A 13 7.289 -7.157 3.402 1.00 13.01 C ATOM 131 CD1 ILE A 13 7.104 -4.396 4.444 1.00 20.21 C ATOM 0 H ILE A 13 4.874 -7.172 2.693 1.00 53.44 H new ATOM 0 HA ILE A 13 5.556 -8.805 4.847 1.00 44.43 H new ATOM 0 HB ILE A 13 7.027 -7.000 5.513 1.00 10.31 H new ATOM 0 HG12 ILE A 13 5.271 -5.247 3.761 1.00 31.41 H new ATOM 0 HG13 ILE A 13 5.422 -5.166 5.506 1.00 31.41 H new ATOM 0 HG21 ILE A 13 8.145 -6.482 3.380 1.00 13.01 H new ATOM 0 HG22 ILE A 13 7.641 -8.187 3.461 1.00 13.01 H new ATOM 0 HG23 ILE A 13 6.700 -7.026 2.494 1.00 13.01 H new ATOM 0 HD11 ILE A 13 6.705 -3.382 4.431 1.00 20.21 H new ATOM 0 HD12 ILE A 13 7.790 -4.506 5.284 1.00 20.21 H new ATOM 0 HD13 ILE A 13 7.637 -4.588 3.513 1.00 20.21 H new ATOM 143 N LEU A 14 3.235 -6.633 5.471 1.00 21.40 N ATOM 144 CA LEU A 14 2.281 -6.161 6.468 1.00 11.22 C ATOM 145 C LEU A 14 1.335 -7.280 6.890 1.00 31.42 C ATOM 146 O LEU A 14 1.043 -7.448 8.075 1.00 61.35 O ATOM 147 CB LEU A 14 1.479 -4.981 5.916 1.00 11.14 C ATOM 148 CG LEU A 14 2.093 -3.596 6.125 1.00 15.01 C ATOM 149 CD1 LEU A 14 1.226 -2.526 5.480 1.00 43.54 C ATOM 150 CD2 LEU A 14 2.277 -3.312 7.609 1.00 71.42 C ATOM 0 H LEU A 14 3.014 -6.360 4.513 1.00 21.40 H new ATOM 0 HA LEU A 14 2.841 -5.834 7.344 1.00 11.22 H new ATOM 0 HB2 LEU A 14 1.334 -5.135 4.847 1.00 11.14 H new ATOM 0 HB3 LEU A 14 0.491 -4.992 6.376 1.00 11.14 H new ATOM 0 HG LEU A 14 3.073 -3.578 5.648 1.00 15.01 H new ATOM 0 HD11 LEU A 14 1.678 -1.547 5.639 1.00 43.54 H new ATOM 0 HD12 LEU A 14 1.145 -2.719 4.410 1.00 43.54 H new ATOM 0 HD13 LEU A 14 0.233 -2.544 5.928 1.00 43.54 H new ATOM 0 HD21 LEU A 14 2.715 -2.322 7.738 1.00 71.42 H new ATOM 0 HD22 LEU A 14 1.309 -3.349 8.109 1.00 71.42 H new ATOM 0 HD23 LEU A 14 2.939 -4.061 8.044 1.00 71.42 H new ATOM 162 N LYS A 15 0.860 -8.046 5.914 1.00 72.03 N ATOM 163 CA LYS A 15 -0.051 -9.153 6.183 1.00 44.24 C ATOM 164 C LYS A 15 0.717 -10.393 6.629 1.00 4.21 C ATOM 165 O LYS A 15 0.133 -11.342 7.153 1.00 43.24 O ATOM 166 CB LYS A 15 -0.878 -9.474 4.936 1.00 12.20 C ATOM 167 CG LYS A 15 -0.184 -10.421 3.972 1.00 11.43 C ATOM 168 CD LYS A 15 -0.691 -10.241 2.551 1.00 11.53 C ATOM 169 CE LYS A 15 -0.459 -11.489 1.714 1.00 4.11 C ATOM 170 NZ LYS A 15 -1.317 -12.622 2.158 1.00 23.20 N ATOM 0 H LYS A 15 1.091 -7.921 4.928 1.00 72.03 H new ATOM 0 HA LYS A 15 -0.721 -8.852 6.989 1.00 44.24 H new ATOM 0 HB2 LYS A 15 -1.827 -9.913 5.243 1.00 12.20 H new ATOM 0 HB3 LYS A 15 -1.110 -8.545 4.415 1.00 12.20 H new ATOM 0 HG2 LYS A 15 0.892 -10.247 4.000 1.00 11.43 H new ATOM 0 HG3 LYS A 15 -0.348 -11.450 4.290 1.00 11.43 H new ATOM 0 HD2 LYS A 15 -1.755 -10.007 2.570 1.00 11.53 H new ATOM 0 HD3 LYS A 15 -0.187 -9.393 2.088 1.00 11.53 H new ATOM 0 HE2 LYS A 15 -0.664 -11.267 0.667 1.00 4.11 H new ATOM 0 HE3 LYS A 15 0.589 -11.780 1.779 1.00 4.11 H new ATOM 0 HZ1 LYS A 15 -1.420 -13.305 1.380 1.00 23.20 H new ATOM 0 HZ2 LYS A 15 -0.877 -13.091 2.975 1.00 23.20 H new ATOM 0 HZ3 LYS A 15 -2.254 -12.262 2.429 1.00 23.20 H new ATOM 184 N PHE A 16 2.030 -10.378 6.420 1.00 14.41 N ATOM 185 CA PHE A 16 2.878 -11.501 6.802 1.00 54.13 C ATOM 186 C PHE A 16 3.232 -11.436 8.285 1.00 74.04 C ATOM 187 O PHE A 16 2.872 -12.323 9.060 1.00 53.10 O ATOM 188 CB PHE A 16 4.156 -11.511 5.961 1.00 72.33 C ATOM 189 CG PHE A 16 4.904 -12.812 6.023 1.00 30.23 C ATOM 190 CD1 PHE A 16 4.354 -13.969 5.495 1.00 33.15 C ATOM 191 CD2 PHE A 16 6.158 -12.878 6.609 1.00 13.04 C ATOM 192 CE1 PHE A 16 5.040 -15.167 5.553 1.00 71.54 C ATOM 193 CE2 PHE A 16 6.849 -14.074 6.669 1.00 12.40 C ATOM 194 CZ PHE A 16 6.289 -15.220 6.139 1.00 44.41 C ATOM 0 H PHE A 16 2.529 -9.600 5.988 1.00 14.41 H new ATOM 0 HA PHE A 16 2.323 -12.421 6.619 1.00 54.13 H new ATOM 0 HB2 PHE A 16 3.900 -11.297 4.923 1.00 72.33 H new ATOM 0 HB3 PHE A 16 4.811 -10.708 6.300 1.00 72.33 H new ATOM 0 HD1 PHE A 16 3.378 -13.934 5.033 1.00 33.15 H new ATOM 0 HD2 PHE A 16 6.601 -11.985 7.024 1.00 13.04 H new ATOM 0 HE1 PHE A 16 4.599 -16.062 5.140 1.00 71.54 H new ATOM 0 HE2 PHE A 16 7.825 -14.112 7.130 1.00 12.40 H new ATOM 0 HZ PHE A 16 6.827 -16.155 6.183 1.00 44.41 H new ATOM 204 N LEU A 17 3.939 -10.381 8.672 1.00 43.31 N ATOM 205 CA LEU A 17 4.343 -10.199 10.062 1.00 45.33 C ATOM 206 C LEU A 17 3.126 -10.130 10.978 1.00 21.03 C ATOM 207 O LEU A 17 3.216 -10.429 12.168 1.00 23.43 O ATOM 208 CB LEU A 17 5.179 -8.926 10.208 1.00 12.31 C ATOM 209 CG LEU A 17 4.408 -7.654 10.563 1.00 55.12 C ATOM 210 CD1 LEU A 17 3.287 -7.413 9.564 1.00 75.23 C ATOM 211 CD2 LEU A 17 3.854 -7.743 11.977 1.00 34.13 C ATOM 0 H LEU A 17 4.245 -9.638 8.043 1.00 43.31 H new ATOM 0 HA LEU A 17 4.947 -11.058 10.355 1.00 45.33 H new ATOM 0 HB2 LEU A 17 5.933 -9.096 10.977 1.00 12.31 H new ATOM 0 HB3 LEU A 17 5.711 -8.755 9.272 1.00 12.31 H new ATOM 0 HG LEU A 17 5.096 -6.810 10.516 1.00 55.12 H new ATOM 0 HD11 LEU A 17 2.749 -6.504 9.833 1.00 75.23 H new ATOM 0 HD12 LEU A 17 3.708 -7.304 8.564 1.00 75.23 H new ATOM 0 HD13 LEU A 17 2.599 -8.259 9.578 1.00 75.23 H new ATOM 0 HD21 LEU A 17 3.308 -6.829 12.212 1.00 34.13 H new ATOM 0 HD22 LEU A 17 3.181 -8.597 12.051 1.00 34.13 H new ATOM 0 HD23 LEU A 17 4.676 -7.867 12.683 1.00 34.13 H new ATOM 223 N GLU A 18 1.989 -9.736 10.414 1.00 13.34 N ATOM 224 CA GLU A 18 0.753 -9.630 11.182 1.00 42.54 C ATOM 225 C GLU A 18 0.038 -10.976 11.251 1.00 42.14 C ATOM 226 O GLU A 18 -0.635 -11.282 12.234 1.00 73.33 O ATOM 227 CB GLU A 18 -0.171 -8.580 10.560 1.00 62.31 C ATOM 228 CG GLU A 18 -1.120 -9.146 9.517 1.00 64.32 C ATOM 229 CD GLU A 18 -1.996 -8.082 8.887 1.00 53.54 C ATOM 230 OE1 GLU A 18 -1.726 -6.883 9.110 1.00 12.24 O ATOM 231 OE2 GLU A 18 -2.952 -8.446 8.170 1.00 22.34 O ATOM 0 H GLU A 18 1.897 -9.485 9.430 1.00 13.34 H new ATOM 0 HA GLU A 18 1.010 -9.323 12.196 1.00 42.54 H new ATOM 0 HB2 GLU A 18 -0.754 -8.107 11.350 1.00 62.31 H new ATOM 0 HB3 GLU A 18 0.436 -7.800 10.101 1.00 62.31 H new ATOM 0 HG2 GLU A 18 -0.543 -9.644 8.738 1.00 64.32 H new ATOM 0 HG3 GLU A 18 -1.752 -9.904 9.980 1.00 64.32 H new ATOM 238 N GLU A 19 0.190 -11.775 10.199 1.00 42.32 N ATOM 239 CA GLU A 19 -0.442 -13.087 10.140 1.00 71.34 C ATOM 240 C GLU A 19 -0.134 -13.897 11.396 1.00 14.52 C ATOM 241 O GLU A 19 -0.993 -14.612 11.914 1.00 55.41 O ATOM 242 CB GLU A 19 0.030 -13.850 8.900 1.00 22.11 C ATOM 243 CG GLU A 19 -0.360 -15.318 8.904 1.00 73.54 C ATOM 244 CD GLU A 19 -1.858 -15.524 9.022 1.00 11.53 C ATOM 245 OE1 GLU A 19 -2.611 -14.571 8.732 1.00 55.35 O ATOM 246 OE2 GLU A 19 -2.277 -16.636 9.406 1.00 43.42 O ATOM 0 H GLU A 19 0.745 -11.536 9.377 1.00 42.32 H new ATOM 0 HA GLU A 19 -1.520 -12.939 10.079 1.00 71.34 H new ATOM 0 HB2 GLU A 19 -0.385 -13.375 8.011 1.00 22.11 H new ATOM 0 HB3 GLU A 19 1.115 -13.771 8.826 1.00 22.11 H new ATOM 0 HG2 GLU A 19 -0.004 -15.787 7.987 1.00 73.54 H new ATOM 0 HG3 GLU A 19 0.138 -15.820 9.733 1.00 73.54 H new ATOM 253 N LEU A 20 1.097 -13.779 11.881 1.00 34.25 N ATOM 254 CA LEU A 20 1.520 -14.500 13.077 1.00 15.34 C ATOM 255 C LEU A 20 0.941 -13.857 14.334 1.00 50.43 C ATOM 256 O LEU A 20 0.706 -14.530 15.336 1.00 14.00 O ATOM 257 CB LEU A 20 3.046 -14.532 13.164 1.00 4.10 C ATOM 258 CG LEU A 20 3.714 -13.275 13.724 1.00 34.21 C ATOM 259 CD1 LEU A 20 3.937 -13.412 15.222 1.00 24.11 C ATOM 260 CD2 LEU A 20 5.029 -13.006 13.009 1.00 65.02 C ATOM 0 H LEU A 20 1.820 -13.191 11.465 1.00 34.25 H new ATOM 0 HA LEU A 20 1.145 -15.521 13.007 1.00 15.34 H new ATOM 0 HB2 LEU A 20 3.337 -15.380 13.784 1.00 4.10 H new ATOM 0 HB3 LEU A 20 3.443 -14.716 12.166 1.00 4.10 H new ATOM 0 HG LEU A 20 3.051 -12.427 13.552 1.00 34.21 H new ATOM 0 HD11 LEU A 20 4.413 -12.509 15.603 1.00 24.11 H new ATOM 0 HD12 LEU A 20 2.979 -13.555 15.721 1.00 24.11 H new ATOM 0 HD13 LEU A 20 4.579 -14.271 15.417 1.00 24.11 H new ATOM 0 HD21 LEU A 20 5.490 -12.108 13.421 1.00 65.02 H new ATOM 0 HD22 LEU A 20 5.699 -13.854 13.148 1.00 65.02 H new ATOM 0 HD23 LEU A 20 4.842 -12.863 11.945 1.00 65.02 H new ATOM 272 N GLY A 21 0.712 -12.548 14.271 1.00 31.31 N ATOM 273 CA GLY A 21 0.161 -11.836 15.409 1.00 34.42 C ATOM 274 C GLY A 21 -0.206 -10.404 15.075 1.00 73.21 C ATOM 275 O GLY A 21 0.637 -9.510 15.138 1.00 32.34 O ATOM 0 H GLY A 21 0.898 -11.969 13.452 1.00 31.31 H new ATOM 0 HA2 GLY A 21 -0.725 -12.361 15.768 1.00 34.42 H new ATOM 0 HA3 GLY A 21 0.886 -11.842 16.223 1.00 34.42 H new ATOM 279 N GLU A 22 -1.468 -10.186 14.716 1.00 22.33 N ATOM 280 CA GLU A 22 -1.943 -8.852 14.368 1.00 23.32 C ATOM 281 C GLU A 22 -1.646 -7.860 15.489 1.00 51.44 C ATOM 282 O GLU A 22 -2.199 -7.958 16.583 1.00 75.41 O ATOM 283 CB GLU A 22 -3.445 -8.881 14.081 1.00 15.55 C ATOM 284 CG GLU A 22 -4.034 -7.512 13.784 1.00 12.42 C ATOM 285 CD GLU A 22 -5.411 -7.593 13.153 1.00 24.02 C ATOM 286 OE1 GLU A 22 -5.493 -7.906 11.947 1.00 14.32 O ATOM 287 OE2 GLU A 22 -6.405 -7.344 13.866 1.00 32.14 O ATOM 0 H GLU A 22 -2.179 -10.915 14.659 1.00 22.33 H new ATOM 0 HA GLU A 22 -1.416 -8.528 13.471 1.00 23.32 H new ATOM 0 HB2 GLU A 22 -3.632 -9.539 13.233 1.00 15.55 H new ATOM 0 HB3 GLU A 22 -3.962 -9.312 14.939 1.00 15.55 H new ATOM 0 HG2 GLU A 22 -4.096 -6.939 14.709 1.00 12.42 H new ATOM 0 HG3 GLU A 22 -3.364 -6.969 13.117 1.00 12.42 H new ATOM 294 N GLY A 23 -0.767 -6.902 15.206 1.00 34.52 N ATOM 295 CA GLY A 23 -0.411 -5.906 16.199 1.00 12.12 C ATOM 296 C GLY A 23 0.606 -6.421 17.198 1.00 2.51 C ATOM 297 O GLY A 23 0.706 -5.910 18.314 1.00 51.32 O ATOM 0 H GLY A 23 -0.296 -6.799 14.307 1.00 34.52 H new ATOM 0 HA2 GLY A 23 -0.010 -5.025 15.698 1.00 12.12 H new ATOM 0 HA3 GLY A 23 -1.309 -5.589 16.730 1.00 12.12 H new ATOM 301 N LYS A 24 1.364 -7.437 16.799 1.00 54.54 N ATOM 302 CA LYS A 24 2.379 -8.022 17.666 1.00 33.11 C ATOM 303 C LYS A 24 3.777 -7.593 17.234 1.00 62.13 C ATOM 304 O LYS A 24 3.934 -6.796 16.310 1.00 51.42 O ATOM 305 CB LYS A 24 2.274 -9.549 17.649 1.00 2.25 C ATOM 306 CG LYS A 24 0.931 -10.072 18.129 1.00 3.24 C ATOM 307 CD LYS A 24 0.632 -9.619 19.549 1.00 73.52 C ATOM 308 CE LYS A 24 1.675 -10.133 20.529 1.00 11.03 C ATOM 309 NZ LYS A 24 1.219 -10.006 21.941 1.00 1.23 N ATOM 0 H LYS A 24 1.294 -7.873 15.879 1.00 54.54 H new ATOM 0 HA LYS A 24 2.206 -7.663 18.680 1.00 33.11 H new ATOM 0 HB2 LYS A 24 2.452 -9.906 16.634 1.00 2.25 H new ATOM 0 HB3 LYS A 24 3.062 -9.966 18.276 1.00 2.25 H new ATOM 0 HG2 LYS A 24 0.144 -9.723 17.461 1.00 3.24 H new ATOM 0 HG3 LYS A 24 0.927 -11.161 18.085 1.00 3.24 H new ATOM 0 HD2 LYS A 24 0.602 -8.530 19.586 1.00 73.52 H new ATOM 0 HD3 LYS A 24 -0.354 -9.975 19.846 1.00 73.52 H new ATOM 0 HE2 LYS A 24 1.895 -11.178 20.311 1.00 11.03 H new ATOM 0 HE3 LYS A 24 2.603 -9.578 20.396 1.00 11.03 H new ATOM 0 HZ1 LYS A 24 1.958 -10.367 22.578 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 1.034 -9.006 22.157 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 0.347 -10.557 22.075 1.00 1.23 H new ATOM 323 N ALA A 25 4.790 -8.129 17.907 1.00 1.40 N ATOM 324 CA ALA A 25 6.175 -7.804 17.590 1.00 41.43 C ATOM 325 C ALA A 25 6.937 -9.040 17.126 1.00 72.54 C ATOM 326 O ALA A 25 6.639 -10.160 17.545 1.00 45.33 O ATOM 327 CB ALA A 25 6.861 -7.181 18.797 1.00 40.03 C ATOM 0 H ALA A 25 4.677 -8.790 18.675 1.00 1.40 H new ATOM 0 HA ALA A 25 6.174 -7.082 16.773 1.00 41.43 H new ATOM 0 HB1 ALA A 25 7.895 -6.943 18.546 1.00 40.03 H new ATOM 0 HB2 ALA A 25 6.338 -6.268 19.082 1.00 40.03 H new ATOM 0 HB3 ALA A 25 6.843 -7.885 19.629 1.00 40.03 H new ATOM 333 N THR A 26 7.921 -8.832 16.257 1.00 63.33 N ATOM 334 CA THR A 26 8.724 -9.930 15.734 1.00 24.51 C ATOM 335 C THR A 26 10.172 -9.502 15.525 1.00 4.14 C ATOM 336 O THR A 26 10.525 -8.342 15.741 1.00 41.33 O ATOM 337 CB THR A 26 8.159 -10.455 14.401 1.00 70.12 C ATOM 338 OG1 THR A 26 8.811 -11.678 14.040 1.00 53.14 O ATOM 339 CG2 THR A 26 8.345 -9.429 13.293 1.00 32.11 C ATOM 0 H THR A 26 8.181 -7.912 15.900 1.00 63.33 H new ATOM 0 HA THR A 26 8.687 -10.728 16.475 1.00 24.51 H new ATOM 0 HB THR A 26 7.092 -10.637 14.531 1.00 70.12 H new ATOM 0 HG1 THR A 26 8.411 -12.421 14.538 1.00 53.14 H new ATOM 0 HG21 THR A 26 7.938 -9.822 12.361 1.00 32.11 H new ATOM 0 HG22 THR A 26 7.823 -8.509 13.557 1.00 32.11 H new ATOM 0 HG23 THR A 26 9.407 -9.220 13.166 1.00 32.11 H new ATOM 347 N THR A 27 11.009 -10.445 15.104 1.00 61.10 N ATOM 348 CA THR A 27 12.420 -10.165 14.866 1.00 35.14 C ATOM 349 C THR A 27 12.733 -10.150 13.375 1.00 44.22 C ATOM 350 O THR A 27 12.103 -10.859 12.591 1.00 40.20 O ATOM 351 CB THR A 27 13.323 -11.203 15.559 1.00 73.01 C ATOM 352 OG1 THR A 27 12.659 -12.471 15.615 1.00 51.43 O ATOM 353 CG2 THR A 27 13.685 -10.752 16.966 1.00 71.20 C ATOM 0 H THR A 27 10.734 -11.410 14.921 1.00 61.10 H new ATOM 0 HA THR A 27 12.623 -9.180 15.287 1.00 35.14 H new ATOM 0 HB THR A 27 14.240 -11.299 14.978 1.00 73.01 H new ATOM 0 HG1 THR A 27 13.240 -13.126 16.055 1.00 51.43 H new ATOM 0 HG21 THR A 27 14.323 -11.501 17.435 1.00 71.20 H new ATOM 0 HG22 THR A 27 14.216 -9.801 16.918 1.00 71.20 H new ATOM 0 HG23 THR A 27 12.776 -10.630 17.554 1.00 71.20 H new ATOM 361 N ALA A 28 13.712 -9.338 12.989 1.00 1.41 N ATOM 362 CA ALA A 28 14.111 -9.233 11.591 1.00 3.41 C ATOM 363 C ALA A 28 14.397 -10.608 10.997 1.00 1.40 C ATOM 364 O ALA A 28 13.993 -10.905 9.872 1.00 20.45 O ATOM 365 CB ALA A 28 15.331 -8.333 11.457 1.00 64.52 C ATOM 0 H ALA A 28 14.243 -8.743 13.625 1.00 1.41 H new ATOM 0 HA ALA A 28 13.284 -8.791 11.035 1.00 3.41 H new ATOM 0 HB1 ALA A 28 15.618 -8.263 10.408 1.00 64.52 H new ATOM 0 HB2 ALA A 28 15.093 -7.339 11.835 1.00 64.52 H new ATOM 0 HB3 ALA A 28 16.157 -8.752 12.032 1.00 64.52 H new ATOM 371 N HIS A 29 15.097 -11.443 11.759 1.00 53.42 N ATOM 372 CA HIS A 29 15.437 -12.787 11.307 1.00 72.11 C ATOM 373 C HIS A 29 14.195 -13.672 11.252 1.00 22.11 C ATOM 374 O HIS A 29 14.154 -14.655 10.512 1.00 52.12 O ATOM 375 CB HIS A 29 16.481 -13.410 12.233 1.00 22.43 C ATOM 376 CG HIS A 29 17.092 -14.665 11.689 1.00 34.33 C ATOM 377 ND1 HIS A 29 16.530 -15.912 11.864 1.00 72.51 N ATOM 378 CD2 HIS A 29 18.221 -14.860 10.969 1.00 21.54 C ATOM 379 CE1 HIS A 29 17.288 -16.821 11.276 1.00 3.34 C ATOM 380 NE2 HIS A 29 18.321 -16.208 10.726 1.00 71.23 N ATOM 0 H HIS A 29 15.439 -11.212 12.692 1.00 53.42 H new ATOM 0 HA HIS A 29 15.853 -12.712 10.302 1.00 72.11 H new ATOM 0 HB2 HIS A 29 17.271 -12.682 12.418 1.00 22.43 H new ATOM 0 HB3 HIS A 29 16.017 -13.629 13.195 1.00 22.43 H new ATOM 0 HD2 HIS A 29 18.914 -14.098 10.646 1.00 21.54 H new ATOM 0 HE1 HIS A 29 17.096 -17.883 11.250 1.00 3.34 H new ATOM 0 HE2 HIS A 29 19.071 -16.662 10.205 1.00 71.23 H new ATOM 388 N ASP A 30 13.187 -13.317 12.040 1.00 34.35 N ATOM 389 CA ASP A 30 11.944 -14.079 12.082 1.00 72.14 C ATOM 390 C ASP A 30 11.024 -13.681 10.932 1.00 50.33 C ATOM 391 O ASP A 30 10.373 -14.529 10.321 1.00 71.34 O ATOM 392 CB ASP A 30 11.232 -13.863 13.418 1.00 24.33 C ATOM 393 CG ASP A 30 9.972 -14.696 13.544 1.00 12.03 C ATOM 394 OD1 ASP A 30 9.869 -15.727 12.847 1.00 24.43 O ATOM 395 OD2 ASP A 30 9.088 -14.317 14.340 1.00 11.34 O ATOM 0 H ASP A 30 13.206 -12.506 12.659 1.00 34.35 H new ATOM 0 HA ASP A 30 12.191 -15.135 11.978 1.00 72.14 H new ATOM 0 HB2 ASP A 30 11.912 -14.112 14.233 1.00 24.33 H new ATOM 0 HB3 ASP A 30 10.979 -12.808 13.525 1.00 24.33 H new ATOM 400 N LEU A 31 10.974 -12.385 10.642 1.00 22.14 N ATOM 401 CA LEU A 31 10.133 -11.873 9.566 1.00 30.21 C ATOM 402 C LEU A 31 10.806 -12.065 8.211 1.00 71.42 C ATOM 403 O LEU A 31 10.182 -12.532 7.257 1.00 2.54 O ATOM 404 CB LEU A 31 9.828 -10.391 9.791 1.00 21.33 C ATOM 405 CG LEU A 31 11.039 -9.481 10.001 1.00 71.23 C ATOM 406 CD1 LEU A 31 11.420 -8.792 8.700 1.00 61.24 C ATOM 407 CD2 LEU A 31 10.753 -8.454 11.086 1.00 15.13 C ATOM 0 H LEU A 31 11.506 -11.670 11.137 1.00 22.14 H new ATOM 0 HA LEU A 31 9.199 -12.434 9.570 1.00 30.21 H new ATOM 0 HB2 LEU A 31 9.266 -10.022 8.933 1.00 21.33 H new ATOM 0 HB3 LEU A 31 9.177 -10.303 10.661 1.00 21.33 H new ATOM 0 HG LEU A 31 11.880 -10.096 10.323 1.00 71.23 H new ATOM 0 HD11 LEU A 31 12.284 -8.149 8.868 1.00 61.24 H new ATOM 0 HD12 LEU A 31 11.668 -9.543 7.950 1.00 61.24 H new ATOM 0 HD13 LEU A 31 10.582 -8.190 8.348 1.00 61.24 H new ATOM 0 HD21 LEU A 31 11.626 -7.815 11.222 1.00 15.13 H new ATOM 0 HD22 LEU A 31 9.899 -7.844 10.793 1.00 15.13 H new ATOM 0 HD23 LEU A 31 10.529 -8.966 12.022 1.00 15.13 H new ATOM 419 N SER A 32 12.083 -11.705 8.133 1.00 10.05 N ATOM 420 CA SER A 32 12.841 -11.836 6.894 1.00 34.25 C ATOM 421 C SER A 32 13.125 -13.303 6.584 1.00 15.21 C ATOM 422 O SER A 32 13.285 -13.684 5.425 1.00 34.14 O ATOM 423 CB SER A 32 14.155 -11.060 6.991 1.00 3.12 C ATOM 424 OG SER A 32 15.207 -11.893 7.448 1.00 40.31 O ATOM 0 H SER A 32 12.615 -11.320 8.914 1.00 10.05 H new ATOM 0 HA SER A 32 12.241 -11.421 6.084 1.00 34.25 H new ATOM 0 HB2 SER A 32 14.411 -10.648 6.015 1.00 3.12 H new ATOM 0 HB3 SER A 32 14.033 -10.216 7.671 1.00 3.12 H new ATOM 0 HG SER A 32 15.222 -11.894 8.428 1.00 40.31 H new ATOM 430 N GLY A 33 13.186 -14.122 7.630 1.00 53.40 N ATOM 431 CA GLY A 33 13.450 -15.537 7.449 1.00 24.05 C ATOM 432 C GLY A 33 12.212 -16.311 7.043 1.00 63.14 C ATOM 433 O GLY A 33 12.292 -17.258 6.260 1.00 70.22 O ATOM 0 H GLY A 33 13.057 -13.830 8.599 1.00 53.40 H new ATOM 0 HA2 GLY A 33 14.220 -15.665 6.689 1.00 24.05 H new ATOM 0 HA3 GLY A 33 13.846 -15.951 8.376 1.00 24.05 H new ATOM 437 N LYS A 34 11.064 -15.910 7.576 1.00 55.51 N ATOM 438 CA LYS A 34 9.802 -16.572 7.265 1.00 42.41 C ATOM 439 C LYS A 34 9.305 -16.172 5.879 1.00 23.21 C ATOM 440 O LYS A 34 8.719 -16.983 5.161 1.00 32.32 O ATOM 441 CB LYS A 34 8.747 -16.223 8.317 1.00 73.12 C ATOM 442 CG LYS A 34 8.924 -16.971 9.627 1.00 53.20 C ATOM 443 CD LYS A 34 8.332 -18.369 9.556 1.00 44.34 C ATOM 444 CE LYS A 34 8.375 -19.062 10.909 1.00 50.32 C ATOM 445 NZ LYS A 34 7.753 -20.414 10.859 1.00 1.14 N ATOM 0 H LYS A 34 10.981 -15.129 8.226 1.00 55.51 H new ATOM 0 HA LYS A 34 9.973 -17.648 7.274 1.00 42.41 H new ATOM 0 HB2 LYS A 34 8.782 -15.151 8.513 1.00 73.12 H new ATOM 0 HB3 LYS A 34 7.758 -16.442 7.914 1.00 73.12 H new ATOM 0 HG2 LYS A 34 9.985 -17.036 9.869 1.00 53.20 H new ATOM 0 HG3 LYS A 34 8.447 -16.413 10.433 1.00 53.20 H new ATOM 0 HD2 LYS A 34 7.301 -18.311 9.208 1.00 44.34 H new ATOM 0 HD3 LYS A 34 8.882 -18.961 8.825 1.00 44.34 H new ATOM 0 HE2 LYS A 34 9.410 -19.150 11.239 1.00 50.32 H new ATOM 0 HE3 LYS A 34 7.856 -18.450 11.647 1.00 50.32 H new ATOM 0 HZ1 LYS A 34 7.802 -20.854 11.800 1.00 1.14 H new ATOM 0 HZ2 LYS A 34 6.758 -20.328 10.568 1.00 1.14 H new ATOM 0 HZ3 LYS A 34 8.264 -21.006 10.173 1.00 1.14 H new ATOM 459 N LEU A 35 9.545 -14.919 5.508 1.00 34.34 N ATOM 460 CA LEU A 35 9.123 -14.413 4.207 1.00 14.40 C ATOM 461 C LEU A 35 10.114 -14.813 3.119 1.00 2.23 C ATOM 462 O LEU A 35 9.774 -14.848 1.937 1.00 2.15 O ATOM 463 CB LEU A 35 8.984 -12.890 4.251 1.00 14.12 C ATOM 464 CG LEU A 35 8.054 -12.270 3.208 1.00 74.35 C ATOM 465 CD1 LEU A 35 6.648 -12.835 3.342 1.00 22.53 C ATOM 466 CD2 LEU A 35 8.036 -10.755 3.342 1.00 40.43 C ATOM 0 H LEU A 35 10.029 -14.235 6.090 1.00 34.34 H new ATOM 0 HA LEU A 35 8.155 -14.854 3.970 1.00 14.40 H new ATOM 0 HB2 LEU A 35 8.627 -12.606 5.241 1.00 14.12 H new ATOM 0 HB3 LEU A 35 9.975 -12.451 4.132 1.00 14.12 H new ATOM 0 HG LEU A 35 8.432 -12.523 2.217 1.00 74.35 H new ATOM 0 HD11 LEU A 35 6.001 -12.382 2.591 1.00 22.53 H new ATOM 0 HD12 LEU A 35 6.674 -13.915 3.194 1.00 22.53 H new ATOM 0 HD13 LEU A 35 6.260 -12.614 4.336 1.00 22.53 H new ATOM 0 HD21 LEU A 35 7.369 -10.331 2.591 1.00 40.43 H new ATOM 0 HD22 LEU A 35 7.683 -10.482 4.337 1.00 40.43 H new ATOM 0 HD23 LEU A 35 9.043 -10.365 3.194 1.00 40.43 H new ATOM 478 N GLY A 36 11.343 -15.116 3.528 1.00 73.12 N ATOM 479 CA GLY A 36 12.364 -15.512 2.576 1.00 23.02 C ATOM 480 C GLY A 36 13.017 -14.324 1.899 1.00 43.34 C ATOM 481 O GLY A 36 13.567 -14.448 0.804 1.00 41.34 O ATOM 0 H GLY A 36 11.649 -15.094 4.501 1.00 73.12 H new ATOM 0 HA2 GLY A 36 13.126 -16.099 3.089 1.00 23.02 H new ATOM 0 HA3 GLY A 36 11.920 -16.159 1.819 1.00 23.02 H new ATOM 485 N THR A 37 12.957 -13.166 2.550 1.00 73.14 N ATOM 486 CA THR A 37 13.544 -11.950 2.002 1.00 10.33 C ATOM 487 C THR A 37 14.849 -11.603 2.710 1.00 41.05 C ATOM 488 O THR A 37 15.111 -12.040 3.830 1.00 10.14 O ATOM 489 CB THR A 37 12.577 -10.757 2.120 1.00 12.31 C ATOM 490 OG1 THR A 37 11.753 -10.907 3.281 1.00 12.25 O ATOM 491 CG2 THR A 37 11.701 -10.646 0.881 1.00 12.04 C ATOM 0 H THR A 37 12.508 -13.045 3.458 1.00 73.14 H new ATOM 0 HA THR A 37 13.745 -12.143 0.948 1.00 10.33 H new ATOM 0 HB THR A 37 13.168 -9.846 2.210 1.00 12.31 H new ATOM 0 HG1 THR A 37 11.258 -10.077 3.440 1.00 12.25 H new ATOM 0 HG21 THR A 37 11.026 -9.796 0.987 1.00 12.04 H new ATOM 0 HG22 THR A 37 12.330 -10.502 0.002 1.00 12.04 H new ATOM 0 HG23 THR A 37 11.118 -11.560 0.764 1.00 12.04 H new ATOM 499 N PRO A 38 15.689 -10.798 2.042 1.00 60.01 N ATOM 500 CA PRO A 38 16.981 -10.374 2.589 1.00 42.31 C ATOM 501 C PRO A 38 16.827 -9.406 3.757 1.00 14.01 C ATOM 502 O PRO A 38 15.871 -8.631 3.813 1.00 64.11 O ATOM 503 CB PRO A 38 17.657 -9.678 1.404 1.00 34.23 C ATOM 504 CG PRO A 38 16.531 -9.215 0.545 1.00 62.31 C ATOM 505 CD PRO A 38 15.442 -10.240 0.702 1.00 53.30 C ATOM 0 HA PRO A 38 17.549 -11.214 2.989 1.00 42.31 H new ATOM 0 HB2 PRO A 38 18.273 -8.842 1.735 1.00 34.23 H new ATOM 0 HB3 PRO A 38 18.312 -10.362 0.864 1.00 34.23 H new ATOM 0 HG2 PRO A 38 16.185 -8.228 0.853 1.00 62.31 H new ATOM 0 HG3 PRO A 38 16.843 -9.133 -0.496 1.00 62.31 H new ATOM 0 HD2 PRO A 38 14.452 -9.789 0.631 1.00 53.30 H new ATOM 0 HD3 PRO A 38 15.499 -11.008 -0.070 1.00 53.30 H new ATOM 513 N LYS A 39 17.772 -9.455 4.689 1.00 22.23 N ATOM 514 CA LYS A 39 17.743 -8.582 5.856 1.00 12.15 C ATOM 515 C LYS A 39 17.855 -7.118 5.444 1.00 41.24 C ATOM 516 O LYS A 39 17.410 -6.223 6.163 1.00 71.13 O ATOM 517 CB LYS A 39 18.880 -8.941 6.816 1.00 15.23 C ATOM 518 CG LYS A 39 18.580 -8.603 8.267 1.00 63.43 C ATOM 519 CD LYS A 39 17.902 -9.761 8.980 1.00 61.00 C ATOM 520 CE LYS A 39 18.204 -9.751 10.471 1.00 52.23 C ATOM 521 NZ LYS A 39 19.580 -10.238 10.761 1.00 25.54 N ATOM 0 H LYS A 39 18.569 -10.091 4.659 1.00 22.23 H new ATOM 0 HA LYS A 39 16.789 -8.726 6.362 1.00 12.15 H new ATOM 0 HB2 LYS A 39 19.089 -10.008 6.736 1.00 15.23 H new ATOM 0 HB3 LYS A 39 19.784 -8.415 6.508 1.00 15.23 H new ATOM 0 HG2 LYS A 39 19.507 -8.350 8.782 1.00 63.43 H new ATOM 0 HG3 LYS A 39 17.940 -7.722 8.312 1.00 63.43 H new ATOM 0 HD2 LYS A 39 16.825 -9.704 8.826 1.00 61.00 H new ATOM 0 HD3 LYS A 39 18.237 -10.703 8.546 1.00 61.00 H new ATOM 0 HE2 LYS A 39 18.088 -8.739 10.858 1.00 52.23 H new ATOM 0 HE3 LYS A 39 17.480 -10.377 10.992 1.00 52.23 H new ATOM 0 HZ1 LYS A 39 19.696 -10.361 11.787 1.00 25.54 H new ATOM 0 HZ2 LYS A 39 19.734 -11.149 10.284 1.00 25.54 H new ATOM 0 HZ3 LYS A 39 20.274 -9.545 10.415 1.00 25.54 H new ATOM 535 N LYS A 40 18.452 -6.880 4.280 1.00 34.03 N ATOM 536 CA LYS A 40 18.620 -5.525 3.769 1.00 2.13 C ATOM 537 C LYS A 40 17.282 -4.937 3.334 1.00 73.11 C ATOM 538 O LYS A 40 17.053 -3.734 3.457 1.00 71.41 O ATOM 539 CB LYS A 40 19.599 -5.520 2.593 1.00 54.54 C ATOM 540 CG LYS A 40 19.602 -4.218 1.810 1.00 10.43 C ATOM 541 CD LYS A 40 20.584 -4.266 0.652 1.00 4.41 C ATOM 542 CE LYS A 40 20.255 -5.395 -0.312 1.00 23.55 C ATOM 543 NZ LYS A 40 20.800 -5.139 -1.674 1.00 22.35 N ATOM 0 H LYS A 40 18.827 -7.609 3.673 1.00 34.03 H new ATOM 0 HA LYS A 40 19.023 -4.908 4.572 1.00 2.13 H new ATOM 0 HB2 LYS A 40 20.605 -5.711 2.967 1.00 54.54 H new ATOM 0 HB3 LYS A 40 19.348 -6.339 1.919 1.00 54.54 H new ATOM 0 HG2 LYS A 40 18.600 -4.018 1.430 1.00 10.43 H new ATOM 0 HG3 LYS A 40 19.861 -3.394 2.474 1.00 10.43 H new ATOM 0 HD2 LYS A 40 20.567 -3.315 0.120 1.00 4.41 H new ATOM 0 HD3 LYS A 40 21.595 -4.398 1.037 1.00 4.41 H new ATOM 0 HE2 LYS A 40 20.662 -6.330 0.072 1.00 23.55 H new ATOM 0 HE3 LYS A 40 19.174 -5.518 -0.371 1.00 23.55 H new ATOM 0 HZ1 LYS A 40 20.554 -5.932 -2.301 1.00 22.35 H new ATOM 0 HZ2 LYS A 40 20.392 -4.260 -2.051 1.00 22.35 H new ATOM 0 HZ3 LYS A 40 21.835 -5.047 -1.622 1.00 22.35 H new ATOM 557 N GLU A 41 16.401 -5.794 2.826 1.00 2.01 N ATOM 558 CA GLU A 41 15.085 -5.358 2.374 1.00 45.15 C ATOM 559 C GLU A 41 14.184 -5.028 3.560 1.00 40.43 C ATOM 560 O GLU A 41 13.690 -3.906 3.684 1.00 25.32 O ATOM 561 CB GLU A 41 14.434 -6.440 1.510 1.00 42.13 C ATOM 562 CG GLU A 41 13.042 -6.074 1.022 1.00 3.15 C ATOM 563 CD GLU A 41 13.059 -4.968 -0.015 1.00 4.35 C ATOM 564 OE1 GLU A 41 13.171 -3.788 0.380 1.00 54.35 O ATOM 565 OE2 GLU A 41 12.961 -5.281 -1.219 1.00 63.31 O ATOM 0 H GLU A 41 16.575 -6.793 2.717 1.00 2.01 H new ATOM 0 HA GLU A 41 15.215 -4.455 1.777 1.00 45.15 H new ATOM 0 HB2 GLU A 41 15.072 -6.637 0.648 1.00 42.13 H new ATOM 0 HB3 GLU A 41 14.377 -7.365 2.083 1.00 42.13 H new ATOM 0 HG2 GLU A 41 12.566 -6.958 0.597 1.00 3.15 H new ATOM 0 HG3 GLU A 41 12.434 -5.761 1.871 1.00 3.15 H new ATOM 572 N ILE A 42 13.974 -6.012 4.427 1.00 12.44 N ATOM 573 CA ILE A 42 13.133 -5.826 5.603 1.00 13.23 C ATOM 574 C ILE A 42 13.590 -4.624 6.422 1.00 3.51 C ATOM 575 O ILE A 42 12.781 -3.947 7.056 1.00 30.32 O ATOM 576 CB ILE A 42 13.137 -7.076 6.502 1.00 23.50 C ATOM 577 CG1 ILE A 42 14.560 -7.390 6.969 1.00 21.23 C ATOM 578 CG2 ILE A 42 12.544 -8.264 5.760 1.00 72.44 C ATOM 579 CD1 ILE A 42 14.916 -6.751 8.293 1.00 1.41 C ATOM 0 H ILE A 42 14.374 -6.946 4.338 1.00 12.44 H new ATOM 0 HA ILE A 42 12.120 -5.652 5.241 1.00 13.23 H new ATOM 0 HB ILE A 42 12.522 -6.876 7.379 1.00 23.50 H new ATOM 0 HG12 ILE A 42 14.676 -8.471 7.053 1.00 21.23 H new ATOM 0 HG13 ILE A 42 15.266 -7.052 6.210 1.00 21.23 H new ATOM 0 HG21 ILE A 42 12.554 -9.140 6.409 1.00 72.44 H new ATOM 0 HG22 ILE A 42 11.518 -8.037 5.472 1.00 72.44 H new ATOM 0 HG23 ILE A 42 13.135 -8.467 4.867 1.00 72.44 H new ATOM 0 HD11 ILE A 42 15.938 -7.016 8.562 1.00 1.41 H new ATOM 0 HD12 ILE A 42 14.833 -5.668 8.208 1.00 1.41 H new ATOM 0 HD13 ILE A 42 14.234 -7.108 9.064 1.00 1.41 H new ATOM 591 N ALA A 43 14.893 -4.362 6.402 1.00 62.11 N ATOM 592 CA ALA A 43 15.458 -3.239 7.139 1.00 4.12 C ATOM 593 C ALA A 43 15.175 -1.919 6.430 1.00 5.22 C ATOM 594 O ALA A 43 15.047 -0.875 7.070 1.00 11.11 O ATOM 595 CB ALA A 43 16.956 -3.430 7.325 1.00 4.10 C ATOM 0 H ALA A 43 15.577 -4.913 5.883 1.00 62.11 H new ATOM 0 HA ALA A 43 14.983 -3.204 8.119 1.00 4.12 H new ATOM 0 HB1 ALA A 43 17.365 -2.584 7.877 1.00 4.10 H new ATOM 0 HB2 ALA A 43 17.139 -4.349 7.882 1.00 4.10 H new ATOM 0 HB3 ALA A 43 17.438 -3.494 6.350 1.00 4.10 H new ATOM 601 N ARG A 44 15.080 -1.972 5.106 1.00 64.33 N ATOM 602 CA ARG A 44 14.815 -0.780 4.310 1.00 14.11 C ATOM 603 C ARG A 44 13.411 -0.247 4.582 1.00 40.40 C ATOM 604 O ARG A 44 13.237 0.918 4.942 1.00 32.45 O ATOM 605 CB ARG A 44 14.975 -1.089 2.820 1.00 13.34 C ATOM 606 CG ARG A 44 16.370 -0.810 2.287 1.00 4.11 C ATOM 607 CD ARG A 44 16.526 0.643 1.867 1.00 4.43 C ATOM 608 NE ARG A 44 17.602 0.820 0.896 1.00 63.03 N ATOM 609 CZ ARG A 44 18.158 1.995 0.620 1.00 22.41 C ATOM 610 NH1 ARG A 44 17.742 3.090 1.240 1.00 41.32 N ATOM 611 NH2 ARG A 44 19.133 2.075 -0.277 1.00 31.44 N ATOM 0 H ARG A 44 15.183 -2.828 4.561 1.00 64.33 H new ATOM 0 HA ARG A 44 15.538 -0.015 4.595 1.00 14.11 H new ATOM 0 HB2 ARG A 44 14.732 -2.137 2.647 1.00 13.34 H new ATOM 0 HB3 ARG A 44 14.254 -0.497 2.255 1.00 13.34 H new ATOM 0 HG2 ARG A 44 17.108 -1.050 3.053 1.00 4.11 H new ATOM 0 HG3 ARG A 44 16.572 -1.460 1.435 1.00 4.11 H new ATOM 0 HD2 ARG A 44 15.589 0.999 1.439 1.00 4.43 H new ATOM 0 HD3 ARG A 44 16.727 1.255 2.746 1.00 4.43 H new ATOM 0 HE ARG A 44 17.946 -0.004 0.402 1.00 63.03 H new ATOM 0 HH11 ARG A 44 16.994 3.032 1.931 1.00 41.32 H new ATOM 0 HH12 ARG A 44 18.170 3.991 1.027 1.00 41.32 H new ATOM 0 HH21 ARG A 44 19.456 1.234 -0.755 1.00 31.44 H new ATOM 0 HH22 ARG A 44 19.559 2.977 -0.488 1.00 31.44 H new ATOM 625 N VAL A 45 12.412 -1.106 4.406 1.00 25.20 N ATOM 626 CA VAL A 45 11.024 -0.722 4.633 1.00 63.42 C ATOM 627 C VAL A 45 10.778 -0.395 6.101 1.00 14.41 C ATOM 628 O VAL A 45 9.989 0.494 6.426 1.00 5.43 O ATOM 629 CB VAL A 45 10.055 -1.838 4.197 1.00 3.51 C ATOM 630 CG1 VAL A 45 10.163 -2.084 2.700 1.00 11.10 C ATOM 631 CG2 VAL A 45 10.328 -3.115 4.977 1.00 4.20 C ATOM 0 H VAL A 45 12.538 -2.073 4.107 1.00 25.20 H new ATOM 0 HA VAL A 45 10.838 0.167 4.030 1.00 63.42 H new ATOM 0 HB VAL A 45 9.036 -1.517 4.415 1.00 3.51 H new ATOM 0 HG11 VAL A 45 9.471 -2.875 2.410 1.00 11.10 H new ATOM 0 HG12 VAL A 45 9.914 -1.169 2.162 1.00 11.10 H new ATOM 0 HG13 VAL A 45 11.181 -2.384 2.453 1.00 11.10 H new ATOM 0 HG21 VAL A 45 9.635 -3.892 4.656 1.00 4.20 H new ATOM 0 HG22 VAL A 45 11.351 -3.443 4.792 1.00 4.20 H new ATOM 0 HG23 VAL A 45 10.194 -2.926 6.042 1.00 4.20 H new ATOM 641 N LEU A 46 11.456 -1.118 6.985 1.00 43.41 N ATOM 642 CA LEU A 46 11.312 -0.904 8.421 1.00 52.23 C ATOM 643 C LEU A 46 11.961 0.410 8.844 1.00 41.03 C ATOM 644 O LEU A 46 11.409 1.154 9.654 1.00 42.03 O ATOM 645 CB LEU A 46 11.935 -2.066 9.195 1.00 65.52 C ATOM 646 CG LEU A 46 11.079 -3.327 9.318 1.00 13.01 C ATOM 647 CD1 LEU A 46 11.897 -4.475 9.888 1.00 21.02 C ATOM 648 CD2 LEU A 46 9.857 -3.059 10.185 1.00 51.33 C ATOM 0 H LEU A 46 12.111 -1.858 6.733 1.00 43.41 H new ATOM 0 HA LEU A 46 10.248 -0.852 8.650 1.00 52.23 H new ATOM 0 HB2 LEU A 46 12.875 -2.335 8.713 1.00 65.52 H new ATOM 0 HB3 LEU A 46 12.180 -1.718 10.199 1.00 65.52 H new ATOM 0 HG LEU A 46 10.739 -3.610 8.322 1.00 13.01 H new ATOM 0 HD11 LEU A 46 11.271 -5.363 9.968 1.00 21.02 H new ATOM 0 HD12 LEU A 46 12.740 -4.683 9.229 1.00 21.02 H new ATOM 0 HD13 LEU A 46 12.268 -4.202 10.876 1.00 21.02 H new ATOM 0 HD21 LEU A 46 9.259 -3.967 10.262 1.00 51.33 H new ATOM 0 HD22 LEU A 46 10.177 -2.750 11.180 1.00 51.33 H new ATOM 0 HD23 LEU A 46 9.258 -2.267 9.735 1.00 51.33 H new ATOM 660 N ALA A 47 13.136 0.690 8.288 1.00 75.51 N ATOM 661 CA ALA A 47 13.858 1.915 8.604 1.00 11.42 C ATOM 662 C ALA A 47 13.080 3.145 8.146 1.00 22.40 C ATOM 663 O ALA A 47 13.189 4.217 8.741 1.00 71.23 O ATOM 664 CB ALA A 47 15.239 1.894 7.966 1.00 72.02 C ATOM 0 H ALA A 47 13.607 0.084 7.616 1.00 75.51 H new ATOM 0 HA ALA A 47 13.971 1.971 9.687 1.00 11.42 H new ATOM 0 HB1 ALA A 47 15.767 2.816 8.211 1.00 72.02 H new ATOM 0 HB2 ALA A 47 15.802 1.041 8.346 1.00 72.02 H new ATOM 0 HB3 ALA A 47 15.139 1.810 6.884 1.00 72.02 H new ATOM 670 N SER A 48 12.296 2.982 7.085 1.00 64.30 N ATOM 671 CA SER A 48 11.504 4.080 6.544 1.00 31.23 C ATOM 672 C SER A 48 10.191 4.229 7.307 1.00 2.52 C ATOM 673 O SER A 48 9.780 5.340 7.648 1.00 64.33 O ATOM 674 CB SER A 48 11.220 3.849 5.059 1.00 60.32 C ATOM 675 OG SER A 48 10.980 5.074 4.389 1.00 50.22 O ATOM 0 H SER A 48 12.192 2.100 6.583 1.00 64.30 H new ATOM 0 HA SER A 48 12.078 5.000 6.658 1.00 31.23 H new ATOM 0 HB2 SER A 48 12.066 3.339 4.599 1.00 60.32 H new ATOM 0 HB3 SER A 48 10.355 3.195 4.948 1.00 60.32 H new ATOM 0 HG SER A 48 10.128 5.022 3.907 1.00 50.22 H new ATOM 681 N LEU A 49 9.537 3.104 7.573 1.00 40.15 N ATOM 682 CA LEU A 49 8.270 3.108 8.296 1.00 70.04 C ATOM 683 C LEU A 49 8.470 3.547 9.743 1.00 61.14 C ATOM 684 O LEU A 49 7.743 4.401 10.249 1.00 75.42 O ATOM 685 CB LEU A 49 7.633 1.718 8.256 1.00 63.42 C ATOM 686 CG LEU A 49 6.490 1.531 7.257 1.00 2.25 C ATOM 687 CD1 LEU A 49 6.905 2.012 5.875 1.00 32.34 C ATOM 688 CD2 LEU A 49 6.057 0.073 7.209 1.00 14.34 C ATOM 0 H LEU A 49 9.863 2.177 7.299 1.00 40.15 H new ATOM 0 HA LEU A 49 7.604 3.820 7.809 1.00 70.04 H new ATOM 0 HB2 LEU A 49 8.411 0.990 8.027 1.00 63.42 H new ATOM 0 HB3 LEU A 49 7.260 1.483 9.253 1.00 63.42 H new ATOM 0 HG LEU A 49 5.642 2.130 7.588 1.00 2.25 H new ATOM 0 HD11 LEU A 49 6.079 1.871 5.178 1.00 32.34 H new ATOM 0 HD12 LEU A 49 7.165 3.070 5.921 1.00 32.34 H new ATOM 0 HD13 LEU A 49 7.769 1.440 5.535 1.00 32.34 H new ATOM 0 HD21 LEU A 49 5.243 -0.041 6.493 1.00 14.34 H new ATOM 0 HD22 LEU A 49 6.900 -0.547 6.903 1.00 14.34 H new ATOM 0 HD23 LEU A 49 5.718 -0.239 8.197 1.00 14.34 H new ATOM 700 N ALA A 50 9.463 2.959 10.402 1.00 33.31 N ATOM 701 CA ALA A 50 9.761 3.292 11.789 1.00 4.13 C ATOM 702 C ALA A 50 9.931 4.797 11.968 1.00 63.12 C ATOM 703 O ALA A 50 9.493 5.368 12.967 1.00 62.31 O ATOM 704 CB ALA A 50 11.012 2.559 12.251 1.00 44.24 C ATOM 0 H ALA A 50 10.074 2.250 9.998 1.00 33.31 H new ATOM 0 HA ALA A 50 8.919 2.972 12.402 1.00 4.13 H new ATOM 0 HB1 ALA A 50 11.223 2.817 13.289 1.00 44.24 H new ATOM 0 HB2 ALA A 50 10.855 1.484 12.169 1.00 44.24 H new ATOM 0 HB3 ALA A 50 11.856 2.850 11.626 1.00 44.24 H new ATOM 710 N LYS A 51 10.571 5.435 10.994 1.00 51.14 N ATOM 711 CA LYS A 51 10.799 6.874 11.042 1.00 40.40 C ATOM 712 C LYS A 51 9.576 7.636 10.543 1.00 55.23 C ATOM 713 O LYS A 51 9.432 8.833 10.793 1.00 54.10 O ATOM 714 CB LYS A 51 12.023 7.246 10.201 1.00 14.23 C ATOM 715 CG LYS A 51 12.690 8.539 10.638 1.00 64.34 C ATOM 716 CD LYS A 51 13.542 9.129 9.527 1.00 65.24 C ATOM 717 CE LYS A 51 13.998 10.541 9.863 1.00 33.52 C ATOM 718 NZ LYS A 51 12.859 11.500 9.886 1.00 71.14 N ATOM 0 H LYS A 51 10.941 4.977 10.161 1.00 51.14 H new ATOM 0 HA LYS A 51 10.980 7.153 12.080 1.00 40.40 H new ATOM 0 HB2 LYS A 51 12.750 6.436 10.254 1.00 14.23 H new ATOM 0 HB3 LYS A 51 11.723 7.337 9.157 1.00 14.23 H new ATOM 0 HG2 LYS A 51 11.929 9.260 10.936 1.00 64.34 H new ATOM 0 HG3 LYS A 51 13.311 8.351 11.514 1.00 64.34 H new ATOM 0 HD2 LYS A 51 14.412 8.495 9.359 1.00 65.24 H new ATOM 0 HD3 LYS A 51 12.972 9.141 8.598 1.00 65.24 H new ATOM 0 HE2 LYS A 51 14.493 10.542 10.834 1.00 33.52 H new ATOM 0 HE3 LYS A 51 14.735 10.869 9.130 1.00 33.52 H new ATOM 0 HZ1 LYS A 51 13.223 12.473 9.830 1.00 71.14 H new ATOM 0 HZ2 LYS A 51 12.234 11.317 9.075 1.00 71.14 H new ATOM 0 HZ3 LYS A 51 12.323 11.381 10.769 1.00 71.14 H new ATOM 732 N LYS A 52 8.695 6.935 9.836 1.00 2.05 N ATOM 733 CA LYS A 52 7.482 7.544 9.304 1.00 31.21 C ATOM 734 C LYS A 52 6.391 7.605 10.369 1.00 64.32 C ATOM 735 O LYS A 52 5.441 8.377 10.254 1.00 74.01 O ATOM 736 CB LYS A 52 6.982 6.756 8.091 1.00 54.31 C ATOM 737 CG LYS A 52 5.874 7.459 7.325 1.00 62.45 C ATOM 738 CD LYS A 52 4.693 6.534 7.079 1.00 2.52 C ATOM 739 CE LYS A 52 5.095 5.324 6.250 1.00 3.31 C ATOM 740 NZ LYS A 52 5.719 5.720 4.957 1.00 12.20 N ATOM 0 H LYS A 52 8.799 5.944 9.618 1.00 2.05 H new ATOM 0 HA LYS A 52 7.721 8.562 8.996 1.00 31.21 H new ATOM 0 HB2 LYS A 52 7.819 6.573 7.417 1.00 54.31 H new ATOM 0 HB3 LYS A 52 6.622 5.783 8.424 1.00 54.31 H new ATOM 0 HG2 LYS A 52 5.542 8.334 7.884 1.00 62.45 H new ATOM 0 HG3 LYS A 52 6.261 7.818 6.371 1.00 62.45 H new ATOM 0 HD2 LYS A 52 4.284 6.203 8.034 1.00 2.52 H new ATOM 0 HD3 LYS A 52 3.902 7.081 6.566 1.00 2.52 H new ATOM 0 HE2 LYS A 52 5.795 4.711 6.818 1.00 3.31 H new ATOM 0 HE3 LYS A 52 4.216 4.709 6.056 1.00 3.31 H new ATOM 0 HZ1 LYS A 52 5.762 4.895 4.325 1.00 12.20 H new ATOM 0 HZ2 LYS A 52 5.150 6.468 4.512 1.00 12.20 H new ATOM 0 HZ3 LYS A 52 6.682 6.074 5.130 1.00 12.20 H new ATOM 754 N GLY A 53 6.537 6.786 11.406 1.00 34.42 N ATOM 755 CA GLY A 53 5.557 6.764 12.477 1.00 62.32 C ATOM 756 C GLY A 53 4.575 5.617 12.340 1.00 13.53 C ATOM 757 O GLY A 53 3.467 5.672 12.874 1.00 14.32 O ATOM 0 H GLY A 53 7.316 6.138 11.524 1.00 34.42 H new ATOM 0 HA2 GLY A 53 6.072 6.685 13.435 1.00 62.32 H new ATOM 0 HA3 GLY A 53 5.011 7.707 12.485 1.00 62.32 H new ATOM 761 N LYS A 54 4.979 4.576 11.622 1.00 65.32 N ATOM 762 CA LYS A 54 4.128 3.411 11.415 1.00 35.43 C ATOM 763 C LYS A 54 4.736 2.170 12.062 1.00 14.44 C ATOM 764 O LYS A 54 4.037 1.192 12.330 1.00 22.34 O ATOM 765 CB LYS A 54 3.916 3.167 9.919 1.00 31.44 C ATOM 766 CG LYS A 54 2.822 2.157 9.617 1.00 40.24 C ATOM 767 CD LYS A 54 2.548 2.062 8.125 1.00 43.31 C ATOM 768 CE LYS A 54 1.229 1.360 7.844 1.00 13.00 C ATOM 769 NZ LYS A 54 0.816 1.503 6.420 1.00 25.22 N ATOM 0 H LYS A 54 5.893 4.515 11.173 1.00 65.32 H new ATOM 0 HA LYS A 54 3.165 3.609 11.885 1.00 35.43 H new ATOM 0 HB2 LYS A 54 3.669 4.113 9.436 1.00 31.44 H new ATOM 0 HB3 LYS A 54 4.851 2.820 9.480 1.00 31.44 H new ATOM 0 HG2 LYS A 54 3.114 1.178 9.997 1.00 40.24 H new ATOM 0 HG3 LYS A 54 1.908 2.442 10.138 1.00 40.24 H new ATOM 0 HD2 LYS A 54 2.528 3.063 7.693 1.00 43.31 H new ATOM 0 HD3 LYS A 54 3.360 1.521 7.639 1.00 43.31 H new ATOM 0 HE2 LYS A 54 1.321 0.302 8.091 1.00 13.00 H new ATOM 0 HE3 LYS A 54 0.454 1.772 8.490 1.00 13.00 H new ATOM 0 HZ1 LYS A 54 -0.070 0.982 6.262 1.00 25.22 H new ATOM 0 HZ2 LYS A 54 0.671 2.509 6.200 1.00 25.22 H new ATOM 0 HZ3 LYS A 54 1.559 1.118 5.803 1.00 25.22 H new ATOM 783 N LEU A 55 6.039 2.218 12.312 1.00 4.24 N ATOM 784 CA LEU A 55 6.741 1.099 12.930 1.00 25.42 C ATOM 785 C LEU A 55 7.532 1.558 14.151 1.00 42.41 C ATOM 786 O LEU A 55 7.653 2.756 14.408 1.00 21.21 O ATOM 787 CB LEU A 55 7.681 0.439 11.919 1.00 53.33 C ATOM 788 CG LEU A 55 7.096 -0.727 11.121 1.00 23.35 C ATOM 789 CD1 LEU A 55 6.939 -1.953 12.007 1.00 32.43 C ATOM 790 CD2 LEU A 55 5.761 -0.337 10.506 1.00 54.31 C ATOM 0 H LEU A 55 6.631 3.020 12.096 1.00 4.24 H new ATOM 0 HA LEU A 55 5.997 0.372 13.254 1.00 25.42 H new ATOM 0 HB2 LEU A 55 8.019 1.201 11.216 1.00 53.33 H new ATOM 0 HB3 LEU A 55 8.563 0.083 12.452 1.00 53.33 H new ATOM 0 HG LEU A 55 7.786 -0.972 10.314 1.00 23.35 H new ATOM 0 HD11 LEU A 55 6.521 -2.773 11.423 1.00 32.43 H new ATOM 0 HD12 LEU A 55 7.913 -2.246 12.399 1.00 32.43 H new ATOM 0 HD13 LEU A 55 6.270 -1.720 12.835 1.00 32.43 H new ATOM 0 HD21 LEU A 55 5.360 -1.179 9.942 1.00 54.31 H new ATOM 0 HD22 LEU A 55 5.062 -0.064 11.297 1.00 54.31 H new ATOM 0 HD23 LEU A 55 5.903 0.512 9.838 1.00 54.31 H new ATOM 802 N GLN A 56 8.070 0.599 14.897 1.00 32.01 N ATOM 803 CA GLN A 56 8.850 0.906 16.090 1.00 44.43 C ATOM 804 C GLN A 56 9.976 -0.105 16.279 1.00 3.30 C ATOM 805 O GLN A 56 9.744 -1.236 16.705 1.00 60.41 O ATOM 806 CB GLN A 56 7.949 0.921 17.325 1.00 32.14 C ATOM 807 CG GLN A 56 7.386 2.295 17.652 1.00 61.11 C ATOM 808 CD GLN A 56 8.432 3.234 18.219 1.00 42.21 C ATOM 809 OE1 GLN A 56 9.207 2.860 19.099 1.00 24.13 O ATOM 810 NE2 GLN A 56 8.460 4.463 17.716 1.00 71.11 N ATOM 0 H GLN A 56 7.980 -0.397 14.696 1.00 32.01 H new ATOM 0 HA GLN A 56 9.292 1.894 15.960 1.00 44.43 H new ATOM 0 HB2 GLN A 56 7.123 0.227 17.170 1.00 32.14 H new ATOM 0 HB3 GLN A 56 8.515 0.556 18.182 1.00 32.14 H new ATOM 0 HG2 GLN A 56 6.961 2.733 16.749 1.00 61.11 H new ATOM 0 HG3 GLN A 56 6.572 2.189 18.369 1.00 61.11 H new ATOM 0 HE21 GLN A 56 7.799 4.731 16.987 1.00 71.11 H new ATOM 0 HE22 GLN A 56 9.143 5.139 18.059 1.00 71.11 H new ATOM 819 N LYS A 57 11.197 0.310 15.959 1.00 4.25 N ATOM 820 CA LYS A 57 12.361 -0.558 16.095 1.00 71.02 C ATOM 821 C LYS A 57 12.925 -0.495 17.510 1.00 5.44 C ATOM 822 O LYS A 57 13.616 0.458 17.870 1.00 2.01 O ATOM 823 CB LYS A 57 13.440 -0.160 15.086 1.00 42.24 C ATOM 824 CG LYS A 57 13.796 1.316 15.126 1.00 12.30 C ATOM 825 CD LYS A 57 15.277 1.526 15.392 1.00 62.04 C ATOM 826 CE LYS A 57 15.625 3.004 15.472 1.00 2.51 C ATOM 827 NZ LYS A 57 15.152 3.752 14.274 1.00 61.30 N ATOM 0 H LYS A 57 11.406 1.243 15.603 1.00 4.25 H new ATOM 0 HA LYS A 57 12.045 -1.582 15.895 1.00 71.02 H new ATOM 0 HB2 LYS A 57 14.338 -0.747 15.277 1.00 42.24 H new ATOM 0 HB3 LYS A 57 13.099 -0.416 14.083 1.00 42.24 H new ATOM 0 HG2 LYS A 57 13.526 1.782 14.178 1.00 12.30 H new ATOM 0 HG3 LYS A 57 13.212 1.811 15.902 1.00 12.30 H new ATOM 0 HD2 LYS A 57 15.553 1.035 16.325 1.00 62.04 H new ATOM 0 HD3 LYS A 57 15.860 1.056 14.600 1.00 62.04 H new ATOM 0 HE2 LYS A 57 15.178 3.434 16.368 1.00 2.51 H new ATOM 0 HE3 LYS A 57 16.705 3.118 15.568 1.00 2.51 H new ATOM 0 HZ1 LYS A 57 15.832 4.504 14.043 1.00 61.30 H new ATOM 0 HZ2 LYS A 57 15.070 3.100 13.468 1.00 61.30 H new ATOM 0 HZ3 LYS A 57 14.223 4.175 14.473 1.00 61.30 H new ATOM 841 N GLU A 58 12.628 -1.516 18.308 1.00 53.22 N ATOM 842 CA GLU A 58 13.107 -1.575 19.684 1.00 50.33 C ATOM 843 C GLU A 58 14.617 -1.790 19.725 1.00 61.40 C ATOM 844 O GLU A 58 15.090 -2.921 19.833 1.00 24.22 O ATOM 845 CB GLU A 58 12.399 -2.697 20.446 1.00 4.11 C ATOM 846 CG GLU A 58 11.875 -2.271 21.807 1.00 32.41 C ATOM 847 CD GLU A 58 10.950 -3.303 22.425 1.00 45.34 C ATOM 848 OE1 GLU A 58 10.716 -4.349 21.784 1.00 14.34 O ATOM 849 OE2 GLU A 58 10.462 -3.063 23.549 1.00 61.21 O ATOM 0 H GLU A 58 12.058 -2.313 18.025 1.00 53.22 H new ATOM 0 HA GLU A 58 12.880 -0.622 20.162 1.00 50.33 H new ATOM 0 HB2 GLU A 58 11.568 -3.065 19.845 1.00 4.11 H new ATOM 0 HB3 GLU A 58 13.091 -3.529 20.576 1.00 4.11 H new ATOM 0 HG2 GLU A 58 12.716 -2.095 22.477 1.00 32.41 H new ATOM 0 HG3 GLU A 58 11.343 -1.325 21.708 1.00 32.41 H new ATOM 856 N ALA A 59 15.368 -0.697 19.637 1.00 33.22 N ATOM 857 CA ALA A 59 16.823 -0.766 19.666 1.00 44.31 C ATOM 858 C ALA A 59 17.358 -0.489 21.067 1.00 65.02 C ATOM 859 O ALA A 59 17.885 0.589 21.339 1.00 15.13 O ATOM 860 CB ALA A 59 17.418 0.217 18.668 1.00 13.32 C ATOM 0 H ALA A 59 14.992 0.247 19.545 1.00 33.22 H new ATOM 0 HA ALA A 59 17.120 -1.777 19.385 1.00 44.31 H new ATOM 0 HB1 ALA A 59 18.506 0.155 18.700 1.00 13.32 H new ATOM 0 HB2 ALA A 59 17.070 -0.028 17.664 1.00 13.32 H new ATOM 0 HB3 ALA A 59 17.105 1.229 18.923 1.00 13.32 H new ATOM 866 N GLY A 60 17.220 -1.471 21.953 1.00 13.41 N ATOM 867 CA GLY A 60 17.693 -1.312 23.316 1.00 64.24 C ATOM 868 C GLY A 60 17.996 -2.640 23.982 1.00 10.42 C ATOM 869 O GLY A 60 18.625 -3.514 23.385 1.00 35.43 O ATOM 0 H GLY A 60 16.789 -2.373 21.751 1.00 13.41 H new ATOM 0 HA2 GLY A 60 18.592 -0.695 23.316 1.00 64.24 H new ATOM 0 HA3 GLY A 60 16.941 -0.780 23.899 1.00 64.24 H new ATOM 873 N THR A 61 17.549 -2.791 25.225 1.00 24.42 N ATOM 874 CA THR A 61 17.778 -4.020 25.975 1.00 63.12 C ATOM 875 C THR A 61 17.178 -5.223 25.256 1.00 50.32 C ATOM 876 O THR A 61 17.884 -6.134 24.824 1.00 30.42 O ATOM 877 CB THR A 61 17.181 -3.933 27.392 1.00 1.00 C ATOM 878 OG1 THR A 61 16.433 -2.720 27.535 1.00 64.21 O ATOM 879 CG2 THR A 61 18.277 -3.986 28.445 1.00 4.04 C ATOM 0 H THR A 61 17.026 -2.078 25.733 1.00 24.42 H new ATOM 0 HA THR A 61 18.858 -4.147 26.051 1.00 63.12 H new ATOM 0 HB THR A 61 16.519 -4.787 27.536 1.00 1.00 H new ATOM 0 HG1 THR A 61 16.055 -2.673 28.438 1.00 64.21 H new ATOM 0 HG21 THR A 61 17.831 -3.923 29.438 1.00 4.04 H new ATOM 0 HG22 THR A 61 18.825 -4.923 28.352 1.00 4.04 H new ATOM 0 HG23 THR A 61 18.961 -3.150 28.301 1.00 4.04 H new ATOM 887 N PRO A 62 15.843 -5.228 25.122 1.00 44.41 N ATOM 888 CA PRO A 62 15.119 -6.313 24.454 1.00 52.33 C ATOM 889 C PRO A 62 15.368 -6.336 22.949 1.00 11.25 C ATOM 890 O PRO A 62 14.900 -5.474 22.205 1.00 34.21 O ATOM 891 CB PRO A 62 13.651 -5.993 24.748 1.00 40.22 C ATOM 892 CG PRO A 62 13.622 -4.521 24.974 1.00 2.33 C ATOM 893 CD PRO A 62 14.939 -4.174 25.612 1.00 0.10 C ATOM 0 HA PRO A 62 15.436 -7.294 24.809 1.00 52.33 H new ATOM 0 HB2 PRO A 62 13.009 -6.278 23.915 1.00 40.22 H new ATOM 0 HB3 PRO A 62 13.295 -6.535 25.624 1.00 40.22 H new ATOM 0 HG2 PRO A 62 13.490 -3.984 24.034 1.00 2.33 H new ATOM 0 HG3 PRO A 62 12.790 -4.242 25.620 1.00 2.33 H new ATOM 0 HD2 PRO A 62 15.280 -3.182 25.316 1.00 0.10 H new ATOM 0 HD3 PRO A 62 14.872 -4.176 26.700 1.00 0.10 H new ATOM 901 N PRO A 63 16.122 -7.345 22.489 1.00 4.22 N ATOM 902 CA PRO A 63 16.450 -7.505 21.069 1.00 13.33 C ATOM 903 C PRO A 63 15.236 -7.902 20.236 1.00 61.21 C ATOM 904 O PRO A 63 14.945 -9.088 20.070 1.00 3.43 O ATOM 905 CB PRO A 63 17.490 -8.628 21.069 1.00 14.13 C ATOM 906 CG PRO A 63 17.208 -9.405 22.309 1.00 72.03 C ATOM 907 CD PRO A 63 16.714 -8.408 23.320 1.00 54.55 C ATOM 0 HA PRO A 63 16.807 -6.576 20.626 1.00 13.33 H new ATOM 0 HB2 PRO A 63 17.398 -9.253 20.181 1.00 14.13 H new ATOM 0 HB3 PRO A 63 18.504 -8.229 21.074 1.00 14.13 H new ATOM 0 HG2 PRO A 63 16.460 -10.176 22.124 1.00 72.03 H new ATOM 0 HG3 PRO A 63 18.106 -9.910 22.666 1.00 72.03 H new ATOM 0 HD2 PRO A 63 15.978 -8.849 23.993 1.00 54.55 H new ATOM 0 HD3 PRO A 63 17.526 -8.028 23.940 1.00 54.55 H new ATOM 915 N LEU A 64 14.531 -6.905 19.713 1.00 63.12 N ATOM 916 CA LEU A 64 13.348 -7.151 18.895 1.00 4.02 C ATOM 917 C LEU A 64 12.784 -5.844 18.348 1.00 74.12 C ATOM 918 O LEU A 64 13.269 -4.761 18.676 1.00 34.30 O ATOM 919 CB LEU A 64 12.280 -7.878 19.714 1.00 23.00 C ATOM 920 CG LEU A 64 11.317 -8.764 18.924 1.00 33.31 C ATOM 921 CD1 LEU A 64 11.260 -10.160 19.525 1.00 24.04 C ATOM 922 CD2 LEU A 64 9.929 -8.142 18.886 1.00 13.51 C ATOM 0 H LEU A 64 14.758 -5.919 19.841 1.00 63.12 H new ATOM 0 HA LEU A 64 13.642 -7.779 18.054 1.00 4.02 H new ATOM 0 HB2 LEU A 64 12.780 -8.495 20.460 1.00 23.00 H new ATOM 0 HB3 LEU A 64 11.696 -7.133 20.255 1.00 23.00 H new ATOM 0 HG LEU A 64 11.686 -8.845 17.901 1.00 33.31 H new ATOM 0 HD11 LEU A 64 10.569 -10.776 18.949 1.00 24.04 H new ATOM 0 HD12 LEU A 64 12.253 -10.608 19.500 1.00 24.04 H new ATOM 0 HD13 LEU A 64 10.916 -10.098 20.558 1.00 24.04 H new ATOM 0 HD21 LEU A 64 9.257 -8.786 18.319 1.00 13.51 H new ATOM 0 HD22 LEU A 64 9.553 -8.030 19.903 1.00 13.51 H new ATOM 0 HD23 LEU A 64 9.982 -7.164 18.408 1.00 13.51 H new ATOM 934 N TRP A 65 11.756 -5.953 17.514 1.00 33.41 N ATOM 935 CA TRP A 65 11.123 -4.780 16.923 1.00 42.41 C ATOM 936 C TRP A 65 9.606 -4.930 16.904 1.00 21.21 C ATOM 937 O TRP A 65 9.083 -6.035 16.757 1.00 23.23 O ATOM 938 CB TRP A 65 11.644 -4.556 15.502 1.00 15.31 C ATOM 939 CG TRP A 65 13.008 -5.132 15.272 1.00 52.35 C ATOM 940 CD1 TRP A 65 13.303 -6.335 14.698 1.00 60.41 C ATOM 941 CD2 TRP A 65 14.261 -4.529 15.611 1.00 2.14 C ATOM 942 NE1 TRP A 65 14.665 -6.517 14.661 1.00 75.23 N ATOM 943 CE2 TRP A 65 15.275 -5.423 15.214 1.00 12.12 C ATOM 944 CE3 TRP A 65 14.626 -3.320 16.210 1.00 21.35 C ATOM 945 CZ2 TRP A 65 16.626 -5.145 15.399 1.00 45.21 C ATOM 946 CZ3 TRP A 65 15.968 -3.046 16.393 1.00 1.03 C ATOM 947 CH2 TRP A 65 16.955 -3.954 15.988 1.00 21.31 C ATOM 0 H TRP A 65 11.343 -6.842 17.232 1.00 33.41 H new ATOM 0 HA TRP A 65 11.375 -3.915 17.536 1.00 42.41 H new ATOM 0 HB2 TRP A 65 10.946 -5.000 14.792 1.00 15.31 H new ATOM 0 HB3 TRP A 65 11.670 -3.486 15.297 1.00 15.31 H new ATOM 0 HD1 TRP A 65 12.574 -7.040 14.327 1.00 60.41 H new ATOM 0 HE1 TRP A 65 15.144 -7.335 14.283 1.00 75.23 H new ATOM 0 HE3 TRP A 65 13.873 -2.613 16.524 1.00 21.35 H new ATOM 0 HZ2 TRP A 65 17.388 -5.844 15.089 1.00 45.21 H new ATOM 0 HZ3 TRP A 65 16.261 -2.116 16.856 1.00 1.03 H new ATOM 0 HH2 TRP A 65 17.995 -3.710 16.143 1.00 21.31 H new ATOM 958 N LYS A 66 8.903 -3.813 17.053 1.00 10.43 N ATOM 959 CA LYS A 66 7.445 -3.819 17.052 1.00 71.50 C ATOM 960 C LYS A 66 6.897 -2.841 16.018 1.00 2.11 C ATOM 961 O LYS A 66 7.643 -2.045 15.447 1.00 3.33 O ATOM 962 CB LYS A 66 6.911 -3.462 18.441 1.00 5.11 C ATOM 963 CG LYS A 66 7.235 -2.041 18.870 1.00 62.13 C ATOM 964 CD LYS A 66 6.944 -1.824 20.345 1.00 13.31 C ATOM 965 CE LYS A 66 8.011 -2.459 21.224 1.00 52.44 C ATOM 966 NZ LYS A 66 7.513 -2.715 22.603 1.00 34.52 N ATOM 0 H LYS A 66 9.320 -2.890 17.176 1.00 10.43 H new ATOM 0 HA LYS A 66 7.112 -4.823 16.789 1.00 71.50 H new ATOM 0 HB2 LYS A 66 5.830 -3.598 18.451 1.00 5.11 H new ATOM 0 HB3 LYS A 66 7.327 -4.157 19.171 1.00 5.11 H new ATOM 0 HG2 LYS A 66 8.286 -1.830 18.671 1.00 62.13 H new ATOM 0 HG3 LYS A 66 6.651 -1.338 18.276 1.00 62.13 H new ATOM 0 HD2 LYS A 66 6.889 -0.755 20.553 1.00 13.31 H new ATOM 0 HD3 LYS A 66 5.970 -2.247 20.591 1.00 13.31 H new ATOM 0 HE2 LYS A 66 8.339 -3.397 20.776 1.00 52.44 H new ATOM 0 HE3 LYS A 66 8.882 -1.805 21.268 1.00 52.44 H new ATOM 0 HZ1 LYS A 66 8.320 -2.871 23.240 1.00 34.52 H new ATOM 0 HZ2 LYS A 66 6.966 -1.894 22.932 1.00 34.52 H new ATOM 0 HZ3 LYS A 66 6.905 -3.559 22.601 1.00 34.52 H new ATOM 980 N ILE A 67 5.591 -2.905 15.783 1.00 20.12 N ATOM 981 CA ILE A 67 4.944 -2.023 14.820 1.00 3.30 C ATOM 982 C ILE A 67 4.091 -0.973 15.523 1.00 13.32 C ATOM 983 O ILE A 67 3.874 -1.043 16.732 1.00 14.14 O ATOM 984 CB ILE A 67 4.060 -2.813 13.838 1.00 71.13 C ATOM 985 CG1 ILE A 67 2.669 -3.035 14.435 1.00 53.42 C ATOM 986 CG2 ILE A 67 4.711 -4.143 13.491 1.00 25.52 C ATOM 987 CD1 ILE A 67 2.687 -3.791 15.744 1.00 33.34 C ATOM 0 H ILE A 67 4.960 -3.559 16.247 1.00 20.12 H new ATOM 0 HA ILE A 67 5.739 -1.528 14.262 1.00 3.30 H new ATOM 0 HB ILE A 67 3.953 -2.233 12.921 1.00 71.13 H new ATOM 0 HG12 ILE A 67 2.190 -2.068 14.590 1.00 53.42 H new ATOM 0 HG13 ILE A 67 2.058 -3.582 13.717 1.00 53.42 H new ATOM 0 HG21 ILE A 67 4.074 -4.690 12.796 1.00 25.52 H new ATOM 0 HG22 ILE A 67 5.682 -3.963 13.029 1.00 25.52 H new ATOM 0 HG23 ILE A 67 4.845 -4.731 14.399 1.00 25.52 H new ATOM 0 HD11 ILE A 67 1.667 -3.912 16.109 1.00 33.34 H new ATOM 0 HD12 ILE A 67 3.136 -4.772 15.591 1.00 33.34 H new ATOM 0 HD13 ILE A 67 3.271 -3.235 16.477 1.00 33.34 H new ATOM 999 N ALA A 68 3.608 -0.001 14.757 1.00 54.45 N ATOM 1000 CA ALA A 68 2.774 1.062 15.305 1.00 42.00 C ATOM 1001 C ALA A 68 1.480 1.210 14.512 1.00 63.34 C ATOM 1002 O ALA A 68 0.650 2.068 14.814 1.00 20.20 O ATOM 1003 CB ALA A 68 3.539 2.377 15.321 1.00 52.41 C ATOM 0 H ALA A 68 3.780 0.073 13.754 1.00 54.45 H new ATOM 0 HA ALA A 68 2.512 0.793 16.329 1.00 42.00 H new ATOM 0 HB1 ALA A 68 2.905 3.162 15.732 1.00 52.41 H new ATOM 0 HB2 ALA A 68 4.432 2.271 15.938 1.00 52.41 H new ATOM 0 HB3 ALA A 68 3.830 2.641 14.304 1.00 52.41 H new