USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 7 THR OG1 : rot 135:sc= 1.93 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.873 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -119:sc= 0.593 (180deg=-0.0275) USER MOD Set 3.2: A 12 THR OG1 : rot 130:sc= 0.429 USER MOD Single : A 1 MET CE :methyl 163:sc= -0.0914 (180deg=-0.276) USER MOD Single : A 1 MET N :NH3+ 155:sc= 0.285 (180deg=-1.53!) USER MOD Single : A 2 GLN : amide:sc= -0.0676 X(o=-0.068,f=-0.068) USER MOD Single : A 11 LYS NZ :NH3+ 148:sc= 0.627 (180deg=-2.02!) USER MOD Single : A 14 THR OG1 : rot -68:sc= 0.808 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00392 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 27 LYS NZ :NH3+ -179:sc= 1.69 (180deg=1.64) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.361 K(o=-0.36,f=-2.5!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.181 K(o=-0.18,f=-3.3!) USER MOD Single : A 41 GLN : amide:sc= 0.17 K(o=0.17,f=-4.2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 59 TYR OH : rot 70:sc= 0.655 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0448 X(o=-0.045,f=-0.045) USER MOD Single : A 63 LYS NZ :NH3+ -166:sc= -0.077 (180deg=-0.353) USER MOD Single : A 65 SER OG : rot 110:sc= -0.377 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0233 X(o=-0.023,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.274 -4.385 -4.055 1.00 0.78 N ATOM 2 CA MET A 1 12.683 -5.030 -2.861 1.00 0.70 C ATOM 3 C MET A 1 11.273 -5.498 -2.974 1.00 0.62 C ATOM 4 O MET A 1 10.568 -5.303 -3.963 1.00 0.68 O ATOM 5 CB MET A 1 12.654 -3.970 -1.746 1.00 0.75 C ATOM 6 CG MET A 1 12.119 -2.620 -2.227 1.00 0.79 C ATOM 7 SD MET A 1 12.267 -1.193 -1.112 1.00 1.10 S ATOM 8 CE MET A 1 11.339 -1.697 0.366 1.00 0.84 C ATOM 0 H1 MET A 1 14.042 -3.749 -3.761 1.00 0.78 H new ATOM 0 H2 MET A 1 13.653 -5.115 -4.692 1.00 0.78 H new ATOM 0 H3 MET A 1 12.542 -3.838 -4.552 1.00 0.78 H new ATOM 0 HA MET A 1 13.299 -5.913 -2.689 1.00 0.70 H new ATOM 0 HB2 MET A 1 12.034 -4.330 -0.925 1.00 0.75 H new ATOM 0 HB3 MET A 1 13.661 -3.837 -1.351 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.631 -2.371 -3.157 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.064 -2.747 -2.468 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.610 -1.053 1.203 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.270 -1.609 0.172 1.00 0.84 H new ATOM 0 HE3 MET A 1 11.579 -2.731 0.611 1.00 0.84 H new ATOM 20 N GLN A 2 10.753 -6.144 -1.915 1.00 0.59 N ATOM 21 CA GLN A 2 9.436 -6.690 -1.789 1.00 0.56 C ATOM 22 C GLN A 2 8.732 -5.799 -0.824 1.00 0.50 C ATOM 23 O GLN A 2 9.423 -5.206 0.002 1.00 0.60 O ATOM 24 CB GLN A 2 9.435 -8.157 -1.331 1.00 0.71 C ATOM 25 CG GLN A 2 9.845 -9.252 -2.317 1.00 1.15 C ATOM 26 CD GLN A 2 11.296 -9.155 -2.769 1.00 1.30 C ATOM 27 OE1 GLN A 2 11.609 -8.951 -3.942 1.00 1.87 O ATOM 28 NE2 GLN A 2 12.221 -9.295 -1.783 1.00 1.72 N ATOM 0 H GLN A 2 11.306 -6.297 -1.071 1.00 0.59 H new ATOM 0 HA GLN A 2 8.932 -6.718 -2.755 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.096 -8.230 -0.467 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.429 -8.390 -0.983 1.00 0.71 H new ATOM 0 HG2 GLN A 2 9.682 -10.225 -1.854 1.00 1.15 H new ATOM 0 HG3 GLN A 2 9.197 -9.202 -3.192 1.00 1.15 H new ATOM 0 HE21 GLN A 2 11.921 -9.463 -0.823 1.00 1.72 H new ATOM 0 HE22 GLN A 2 13.215 -9.232 -2.003 1.00 1.72 H new ATOM 37 N ILE A 3 7.390 -5.855 -0.752 1.00 0.44 N ATOM 38 CA ILE A 3 6.557 -5.257 0.244 1.00 0.42 C ATOM 39 C ILE A 3 5.449 -6.223 0.490 1.00 0.40 C ATOM 40 O ILE A 3 5.268 -7.152 -0.297 1.00 0.50 O ATOM 41 CB ILE A 3 5.913 -3.932 -0.039 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.318 -4.015 -1.455 1.00 0.55 C ATOM 43 CG2 ILE A 3 6.825 -2.747 0.320 1.00 0.61 C ATOM 44 CD1 ILE A 3 4.349 -2.864 -1.718 1.00 0.72 C ATOM 0 H ILE A 3 6.844 -6.361 -1.449 1.00 0.44 H new ATOM 0 HA ILE A 3 7.235 -5.047 1.071 1.00 0.42 H new ATOM 0 HB ILE A 3 5.073 -3.712 0.620 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.121 -3.992 -2.191 1.00 0.55 H new ATOM 0 HG13 ILE A 3 4.799 -4.966 -1.579 1.00 0.55 H new ATOM 0 HG21 ILE A 3 6.312 -1.812 0.096 1.00 0.61 H new ATOM 0 HG22 ILE A 3 7.067 -2.783 1.382 1.00 0.61 H new ATOM 0 HG23 ILE A 3 7.744 -2.805 -0.263 1.00 0.61 H new ATOM 0 HD11 ILE A 3 3.946 -2.951 -2.727 1.00 0.72 H new ATOM 0 HD12 ILE A 3 3.533 -2.903 -0.996 1.00 0.72 H new ATOM 0 HD13 ILE A 3 4.876 -1.915 -1.619 1.00 0.72 H new ATOM 56 N PHE A 4 4.747 -6.035 1.621 1.00 0.37 N ATOM 57 CA PHE A 4 3.634 -6.873 1.947 1.00 0.38 C ATOM 58 C PHE A 4 2.407 -6.075 2.218 1.00 0.39 C ATOM 59 O PHE A 4 2.323 -5.361 3.217 1.00 0.60 O ATOM 60 CB PHE A 4 3.780 -7.693 3.241 1.00 0.45 C ATOM 61 CG PHE A 4 4.875 -8.703 3.175 1.00 0.51 C ATOM 62 CD1 PHE A 4 4.946 -9.711 2.244 1.00 1.16 C ATOM 63 CD2 PHE A 4 5.857 -8.699 4.138 1.00 1.30 C ATOM 64 CE1 PHE A 4 5.781 -10.800 2.341 1.00 1.23 C ATOM 65 CE2 PHE A 4 6.785 -9.710 4.219 1.00 1.40 C ATOM 66 CZ PHE A 4 6.751 -10.744 3.313 1.00 0.85 C ATOM 0 H PHE A 4 4.948 -5.307 2.307 1.00 0.37 H new ATOM 0 HA PHE A 4 3.581 -7.521 1.072 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.969 -7.015 4.074 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.838 -8.200 3.450 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.304 -9.644 1.378 1.00 1.16 H new ATOM 0 HD2 PHE A 4 5.900 -7.884 4.846 1.00 1.30 H new ATOM 0 HE1 PHE A 4 5.680 -11.654 1.688 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.539 -9.692 4.992 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.497 -11.523 3.366 1.00 0.85 H new ATOM 76 N VAL A 5 1.412 -6.146 1.316 1.00 0.35 N ATOM 77 CA VAL A 5 0.169 -5.454 1.473 1.00 0.35 C ATOM 78 C VAL A 5 -0.778 -6.405 2.119 1.00 0.35 C ATOM 79 O VAL A 5 -1.126 -7.452 1.575 1.00 0.46 O ATOM 80 CB VAL A 5 -0.399 -4.783 0.259 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.790 -4.165 0.481 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.607 -3.721 -0.216 1.00 0.56 C ATOM 0 H VAL A 5 1.472 -6.696 0.459 1.00 0.35 H new ATOM 0 HA VAL A 5 0.358 -4.583 2.101 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.551 -5.546 -0.505 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -2.133 -3.699 -0.443 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.492 -4.945 0.776 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.733 -3.413 1.268 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.215 -3.218 -1.100 1.00 0.56 H new ATOM 0 HG22 VAL A 5 0.766 -2.990 0.577 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.554 -4.201 -0.462 1.00 0.56 H new ATOM 92 N LYS A 6 -1.263 -6.046 3.322 1.00 0.36 N ATOM 93 CA LYS A 6 -2.223 -6.802 4.064 1.00 0.39 C ATOM 94 C LYS A 6 -3.560 -6.154 3.958 1.00 0.46 C ATOM 95 O LYS A 6 -3.683 -4.949 4.167 1.00 0.53 O ATOM 96 CB LYS A 6 -1.770 -6.919 5.529 1.00 0.54 C ATOM 97 CG LYS A 6 -0.589 -7.874 5.710 1.00 1.22 C ATOM 98 CD LYS A 6 -0.529 -8.253 7.191 1.00 1.37 C ATOM 99 CE LYS A 6 0.612 -9.153 7.668 1.00 1.93 C ATOM 100 NZ LYS A 6 0.571 -10.398 6.870 1.00 2.09 N ATOM 0 H LYS A 6 -0.973 -5.191 3.797 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.301 -7.809 3.653 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.493 -5.932 5.899 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.607 -7.264 6.137 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.716 -8.762 5.091 1.00 1.22 H new ATOM 0 HG3 LYS A 6 0.341 -7.398 5.398 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.486 -7.329 7.768 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.468 -8.745 7.446 1.00 1.37 H new ATOM 0 HE2 LYS A 6 1.572 -8.651 7.544 1.00 1.93 H new ATOM 0 HE3 LYS A 6 0.504 -9.376 8.729 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 0.416 -11.210 7.501 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.205 -10.343 6.180 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 1.473 -10.518 6.367 1.00 2.09 H new ATOM 114 N THR A 7 -4.635 -6.869 3.579 1.00 0.58 N ATOM 115 CA THR A 7 -5.993 -6.425 3.558 1.00 0.78 C ATOM 116 C THR A 7 -6.609 -6.608 4.902 1.00 0.94 C ATOM 117 O THR A 7 -6.265 -7.356 5.815 1.00 0.99 O ATOM 118 CB THR A 7 -6.863 -7.096 2.537 1.00 0.90 C ATOM 119 OG1 THR A 7 -7.034 -8.482 2.793 1.00 0.90 O ATOM 120 CG2 THR A 7 -6.116 -7.091 1.192 1.00 0.92 C ATOM 0 H THR A 7 -4.544 -7.834 3.262 1.00 0.58 H new ATOM 0 HA THR A 7 -5.941 -5.373 3.276 1.00 0.78 H new ATOM 0 HB THR A 7 -7.816 -6.566 2.550 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.978 -8.721 2.685 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.730 -7.575 0.433 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.912 -6.063 0.893 1.00 0.92 H new ATOM 0 HG23 THR A 7 -5.175 -7.632 1.296 1.00 0.92 H new ATOM 128 N LEU A 8 -7.773 -5.961 5.097 1.00 1.17 N ATOM 129 CA LEU A 8 -8.697 -6.179 6.165 1.00 1.39 C ATOM 130 C LEU A 8 -9.217 -7.575 6.213 1.00 1.44 C ATOM 131 O LEU A 8 -9.393 -8.180 7.268 1.00 1.60 O ATOM 132 CB LEU A 8 -9.930 -5.270 6.036 1.00 1.66 C ATOM 133 CG LEU A 8 -9.493 -3.816 6.284 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.684 -2.971 5.800 1.00 2.53 C ATOM 135 CD2 LEU A 8 -9.153 -3.458 7.741 1.00 2.43 C ATOM 0 H LEU A 8 -8.090 -5.231 4.459 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.127 -5.961 7.068 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.371 -5.369 5.044 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.694 -5.564 6.756 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.557 -3.633 5.757 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.460 -1.913 5.939 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -10.864 -3.168 4.743 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -11.573 -3.233 6.374 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -8.858 -2.410 7.799 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -10.027 -3.624 8.370 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -8.332 -4.086 8.088 1.00 2.43 H new ATOM 147 N THR A 9 -9.626 -8.085 5.037 1.00 1.41 N ATOM 148 CA THR A 9 -10.202 -9.380 4.852 1.00 1.51 C ATOM 149 C THR A 9 -9.316 -10.462 5.365 1.00 1.37 C ATOM 150 O THR A 9 -9.745 -11.504 5.858 1.00 1.62 O ATOM 151 CB THR A 9 -10.657 -9.743 3.469 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.728 -9.273 2.502 1.00 1.89 O ATOM 153 CG2 THR A 9 -12.033 -9.110 3.212 1.00 2.08 C ATOM 0 H THR A 9 -9.550 -7.562 4.165 1.00 1.41 H new ATOM 0 HA THR A 9 -11.115 -9.298 5.441 1.00 1.51 H new ATOM 0 HB THR A 9 -10.725 -10.828 3.388 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.037 -9.519 1.605 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.371 -9.369 2.209 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.748 -9.485 3.944 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.957 -8.026 3.301 1.00 2.08 H new ATOM 161 N GLY A 10 -7.993 -10.262 5.231 1.00 1.18 N ATOM 162 CA GLY A 10 -7.037 -11.170 5.785 1.00 1.22 C ATOM 163 C GLY A 10 -6.083 -11.688 4.764 1.00 0.99 C ATOM 164 O GLY A 10 -5.598 -12.803 4.948 1.00 1.31 O ATOM 0 H GLY A 10 -7.584 -9.469 4.737 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.480 -10.668 6.576 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.561 -12.007 6.246 1.00 1.22 H new ATOM 168 N LYS A 11 -5.837 -10.894 3.705 1.00 0.73 N ATOM 169 CA LYS A 11 -4.978 -11.410 2.686 1.00 0.60 C ATOM 170 C LYS A 11 -3.652 -10.734 2.746 1.00 0.51 C ATOM 171 O LYS A 11 -3.580 -9.612 3.246 1.00 0.63 O ATOM 172 CB LYS A 11 -5.574 -11.048 1.316 1.00 0.75 C ATOM 173 CG LYS A 11 -5.159 -11.932 0.137 1.00 0.87 C ATOM 174 CD LYS A 11 -5.902 -11.502 -1.129 1.00 1.04 C ATOM 175 CE LYS A 11 -5.725 -12.437 -2.327 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.573 -11.974 -3.447 1.00 1.40 N ATOM 0 H LYS A 11 -6.206 -9.954 3.557 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.877 -12.486 2.827 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.661 -11.076 1.398 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.298 -10.019 1.085 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -4.083 -11.859 -0.021 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -5.379 -12.976 0.360 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.965 -11.425 -0.901 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.563 -10.505 -1.411 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.679 -12.458 -2.634 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -5.996 -13.456 -2.049 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -6.110 -12.201 -4.350 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -7.497 -12.449 -3.402 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -6.709 -10.945 -3.377 1.00 1.40 H new ATOM 190 N THR A 12 -2.574 -11.419 2.323 1.00 0.49 N ATOM 191 CA THR A 12 -1.263 -10.860 2.208 1.00 0.48 C ATOM 192 C THR A 12 -0.774 -11.093 0.820 1.00 0.52 C ATOM 193 O THR A 12 -0.585 -12.176 0.269 1.00 0.72 O ATOM 194 CB THR A 12 -0.218 -11.231 3.219 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.747 -11.078 4.528 1.00 0.77 O ATOM 196 CG2 THR A 12 1.017 -10.322 3.109 1.00 0.78 C ATOM 0 H THR A 12 -2.618 -12.401 2.050 1.00 0.49 H new ATOM 0 HA THR A 12 -1.406 -9.805 2.443 1.00 0.48 H new ATOM 0 HB THR A 12 0.072 -12.264 3.026 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.579 -11.893 5.046 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.754 -10.618 3.855 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.451 -10.416 2.113 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.723 -9.286 3.280 1.00 0.78 H new ATOM 204 N ILE A 13 -0.532 -9.965 0.125 1.00 0.48 N ATOM 205 CA ILE A 13 0.054 -9.981 -1.179 1.00 0.55 C ATOM 206 C ILE A 13 1.456 -9.511 -0.999 1.00 0.51 C ATOM 207 O ILE A 13 1.770 -8.504 -0.365 1.00 0.56 O ATOM 208 CB ILE A 13 -0.886 -9.393 -2.189 1.00 0.69 C ATOM 209 CG1 ILE A 13 -1.409 -8.012 -1.757 1.00 1.15 C ATOM 210 CG2 ILE A 13 -2.086 -10.336 -2.383 1.00 1.13 C ATOM 211 CD1 ILE A 13 -1.928 -7.152 -2.908 1.00 1.55 C ATOM 0 H ILE A 13 -0.746 -9.031 0.474 1.00 0.48 H new ATOM 0 HA ILE A 13 0.183 -10.949 -1.663 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.332 -9.272 -3.120 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.210 -8.150 -1.031 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -0.608 -7.475 -1.249 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -2.769 -9.909 -3.117 1.00 1.13 H new ATOM 0 HG22 ILE A 13 -1.734 -11.305 -2.736 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -2.606 -10.463 -1.434 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -2.278 -6.196 -2.519 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -1.125 -6.980 -3.625 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.752 -7.666 -3.403 1.00 1.55 H new ATOM 223 N THR A 14 2.368 -10.207 -1.702 1.00 0.55 N ATOM 224 CA THR A 14 3.735 -9.790 -1.735 1.00 0.54 C ATOM 225 C THR A 14 4.037 -9.140 -3.042 1.00 0.55 C ATOM 226 O THR A 14 4.213 -9.866 -4.019 1.00 0.72 O ATOM 227 CB THR A 14 4.656 -10.970 -1.645 1.00 0.67 C ATOM 228 OG1 THR A 14 4.421 -11.671 -0.431 1.00 1.08 O ATOM 229 CG2 THR A 14 6.149 -10.629 -1.780 1.00 1.03 C ATOM 0 H THR A 14 2.162 -11.048 -2.241 1.00 0.55 H new ATOM 0 HA THR A 14 3.882 -9.110 -0.896 1.00 0.54 H new ATOM 0 HB THR A 14 4.423 -11.598 -2.505 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.705 -11.118 0.326 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.739 -11.542 -1.703 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.329 -10.161 -2.748 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.439 -9.942 -0.985 1.00 1.03 H new ATOM 237 N LEU A 15 4.212 -7.808 -3.115 1.00 0.50 N ATOM 238 CA LEU A 15 4.423 -7.026 -4.293 1.00 0.55 C ATOM 239 C LEU A 15 5.864 -6.668 -4.412 1.00 0.52 C ATOM 240 O LEU A 15 6.595 -6.521 -3.434 1.00 0.58 O ATOM 241 CB LEU A 15 3.679 -5.691 -4.463 1.00 0.69 C ATOM 242 CG LEU A 15 2.148 -5.847 -4.459 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.503 -4.456 -4.344 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.550 -6.461 -5.737 1.00 1.55 C ATOM 0 H LEU A 15 4.205 -7.230 -2.275 1.00 0.50 H new ATOM 0 HA LEU A 15 4.021 -7.698 -5.051 1.00 0.55 H new ATOM 0 HB2 LEU A 15 3.971 -5.015 -3.660 1.00 0.69 H new ATOM 0 HB3 LEU A 15 3.988 -5.226 -5.399 1.00 0.69 H new ATOM 0 HG LEU A 15 1.942 -6.516 -3.623 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.418 -4.557 -4.340 1.00 1.38 H new ATOM 0 HD12 LEU A 15 1.826 -3.981 -3.418 1.00 1.38 H new ATOM 0 HD13 LEU A 15 1.807 -3.843 -5.192 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.467 -6.529 -5.636 1.00 1.55 H new ATOM 0 HD22 LEU A 15 1.796 -5.832 -6.592 1.00 1.55 H new ATOM 0 HD23 LEU A 15 1.963 -7.458 -5.889 1.00 1.55 H new ATOM 256 N GLU A 16 6.420 -6.501 -5.625 1.00 0.59 N ATOM 257 CA GLU A 16 7.784 -6.106 -5.795 1.00 0.63 C ATOM 258 C GLU A 16 7.880 -4.667 -6.168 1.00 0.65 C ATOM 259 O GLU A 16 7.187 -4.213 -7.077 1.00 0.81 O ATOM 260 CB GLU A 16 8.483 -7.030 -6.807 1.00 0.76 C ATOM 261 CG GLU A 16 9.951 -6.686 -7.064 1.00 1.41 C ATOM 262 CD GLU A 16 10.608 -7.573 -8.113 1.00 1.52 C ATOM 263 OE1 GLU A 16 9.908 -7.941 -9.092 1.00 1.95 O ATOM 264 OE2 GLU A 16 11.799 -7.944 -7.934 1.00 1.92 O ATOM 0 H GLU A 16 5.916 -6.642 -6.500 1.00 0.59 H new ATOM 0 HA GLU A 16 8.307 -6.213 -4.845 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.420 -8.057 -6.447 1.00 0.76 H new ATOM 0 HB3 GLU A 16 7.942 -6.990 -7.752 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.022 -5.646 -7.383 1.00 1.41 H new ATOM 0 HG3 GLU A 16 10.505 -6.771 -6.129 1.00 1.41 H new ATOM 271 N VAL A 17 8.749 -3.873 -5.516 1.00 0.61 N ATOM 272 CA VAL A 17 8.757 -2.448 -5.640 1.00 0.63 C ATOM 273 C VAL A 17 10.196 -2.079 -5.744 1.00 0.65 C ATOM 274 O VAL A 17 11.060 -2.842 -5.314 1.00 0.76 O ATOM 275 CB VAL A 17 8.034 -1.731 -4.539 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.537 -1.996 -4.771 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.332 -2.150 -3.090 1.00 0.92 C ATOM 0 H VAL A 17 9.466 -4.232 -4.885 1.00 0.61 H new ATOM 0 HA VAL A 17 8.196 -2.131 -6.520 1.00 0.63 H new ATOM 0 HB VAL A 17 8.368 -0.695 -4.603 1.00 0.70 H new ATOM 0 HG11 VAL A 17 5.955 -1.497 -3.996 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.246 -1.611 -5.748 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.347 -3.069 -4.733 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.736 -1.545 -2.406 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.080 -3.202 -2.956 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.391 -2.000 -2.878 1.00 0.92 H new ATOM 287 N GLU A 18 10.535 -0.880 -6.249 1.00 0.68 N ATOM 288 CA GLU A 18 11.842 -0.307 -6.141 1.00 0.74 C ATOM 289 C GLU A 18 11.797 0.815 -5.161 1.00 0.71 C ATOM 290 O GLU A 18 10.808 1.538 -5.063 1.00 0.74 O ATOM 291 CB GLU A 18 12.244 0.197 -7.537 1.00 0.88 C ATOM 292 CG GLU A 18 12.588 -0.886 -8.563 1.00 1.16 C ATOM 293 CD GLU A 18 13.796 -1.743 -8.211 1.00 1.71 C ATOM 294 OE1 GLU A 18 14.792 -1.290 -7.585 1.00 2.35 O ATOM 295 OE2 GLU A 18 13.863 -2.870 -8.769 1.00 2.33 O ATOM 0 H GLU A 18 9.875 -0.287 -6.752 1.00 0.68 H new ATOM 0 HA GLU A 18 12.573 -1.036 -5.792 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.428 0.800 -7.934 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.105 0.857 -7.430 1.00 0.88 H new ATOM 0 HG2 GLU A 18 11.723 -1.537 -8.686 1.00 1.16 H new ATOM 0 HG3 GLU A 18 12.768 -0.409 -9.526 1.00 1.16 H new ATOM 302 N PRO A 19 12.848 1.224 -4.516 1.00 0.74 N ATOM 303 CA PRO A 19 12.809 2.100 -3.381 1.00 0.74 C ATOM 304 C PRO A 19 12.357 3.479 -3.718 1.00 0.70 C ATOM 305 O PRO A 19 11.840 4.136 -2.815 1.00 0.74 O ATOM 306 CB PRO A 19 14.194 2.054 -2.741 1.00 0.86 C ATOM 307 CG PRO A 19 15.149 1.331 -3.704 1.00 0.95 C ATOM 308 CD PRO A 19 14.143 0.563 -4.575 1.00 0.82 C ATOM 0 HA PRO A 19 12.057 1.761 -2.668 1.00 0.74 H new ATOM 0 HB2 PRO A 19 14.552 3.063 -2.538 1.00 0.86 H new ATOM 0 HB3 PRO A 19 14.153 1.532 -1.785 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.755 2.026 -4.286 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.838 0.666 -3.183 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.495 0.521 -5.606 1.00 0.82 H new ATOM 0 HD3 PRO A 19 14.055 -0.466 -4.226 1.00 0.82 H new ATOM 316 N SER A 20 12.549 3.990 -4.948 1.00 0.70 N ATOM 317 CA SER A 20 12.123 5.314 -5.281 1.00 0.74 C ATOM 318 C SER A 20 10.752 5.372 -5.860 1.00 0.71 C ATOM 319 O SER A 20 10.370 6.481 -6.233 1.00 0.80 O ATOM 320 CB SER A 20 13.096 5.975 -6.273 1.00 0.89 C ATOM 321 OG SER A 20 14.448 5.944 -5.840 1.00 1.45 O ATOM 0 H SER A 20 12.999 3.486 -5.712 1.00 0.70 H new ATOM 0 HA SER A 20 12.112 5.855 -4.335 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.019 5.472 -7.237 1.00 0.89 H new ATOM 0 HB3 SER A 20 12.796 7.011 -6.430 1.00 0.89 H new ATOM 0 HG SER A 20 15.016 6.376 -6.511 1.00 1.45 H new ATOM 327 N ASP A 21 10.010 4.254 -5.956 1.00 0.70 N ATOM 328 CA ASP A 21 8.633 4.284 -6.343 1.00 0.73 C ATOM 329 C ASP A 21 7.784 5.107 -5.436 1.00 0.64 C ATOM 330 O ASP A 21 8.045 5.175 -4.237 1.00 0.66 O ATOM 331 CB ASP A 21 8.057 2.866 -6.498 1.00 0.87 C ATOM 332 CG ASP A 21 8.605 2.100 -7.692 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.253 2.707 -8.587 1.00 1.69 O ATOM 334 OD2 ASP A 21 8.285 0.885 -7.793 1.00 1.50 O ATOM 0 H ASP A 21 10.369 3.319 -5.763 1.00 0.70 H new ATOM 0 HA ASP A 21 8.610 4.773 -7.317 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.265 2.300 -5.590 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.973 2.934 -6.590 1.00 0.87 H new ATOM 339 N THR A 22 6.776 5.747 -6.054 1.00 0.63 N ATOM 340 CA THR A 22 5.790 6.512 -5.355 1.00 0.58 C ATOM 341 C THR A 22 4.831 5.504 -4.822 1.00 0.53 C ATOM 342 O THR A 22 4.693 4.390 -5.326 1.00 0.58 O ATOM 343 CB THR A 22 5.030 7.564 -6.109 1.00 0.63 C ATOM 344 OG1 THR A 22 4.470 7.049 -7.307 1.00 0.70 O ATOM 345 CG2 THR A 22 6.112 8.625 -6.371 1.00 0.75 C ATOM 0 H THR A 22 6.643 5.733 -7.065 1.00 0.63 H new ATOM 0 HA THR A 22 6.327 7.107 -4.617 1.00 0.58 H new ATOM 0 HB THR A 22 4.170 7.959 -5.569 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.981 7.760 -7.772 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.678 9.459 -6.923 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.506 8.985 -5.421 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.920 8.184 -6.955 1.00 0.75 H new ATOM 353 N ILE A 23 4.048 5.863 -3.791 1.00 0.51 N ATOM 354 CA ILE A 23 3.035 5.050 -3.193 1.00 0.48 C ATOM 355 C ILE A 23 1.936 4.800 -4.167 1.00 0.48 C ATOM 356 O ILE A 23 1.424 3.690 -4.299 1.00 0.51 O ATOM 357 CB ILE A 23 2.523 5.524 -1.864 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.671 5.598 -0.843 1.00 0.60 C ATOM 359 CG2 ILE A 23 1.457 4.583 -1.278 1.00 0.61 C ATOM 360 CD1 ILE A 23 4.079 4.307 -0.133 1.00 0.73 C ATOM 0 H ILE A 23 4.127 6.778 -3.347 1.00 0.51 H new ATOM 0 HA ILE A 23 3.523 4.107 -2.947 1.00 0.48 H new ATOM 0 HB ILE A 23 2.083 6.505 -2.042 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.550 5.990 -1.355 1.00 0.60 H new ATOM 0 HG13 ILE A 23 3.395 6.326 -0.081 1.00 0.60 H new ATOM 0 HG21 ILE A 23 1.119 4.970 -0.317 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.611 4.521 -1.962 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.885 3.590 -1.139 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.899 4.514 0.555 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.228 3.913 0.423 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.401 3.572 -0.871 1.00 0.73 H new ATOM 372 N GLU A 24 1.542 5.769 -5.013 1.00 0.50 N ATOM 373 CA GLU A 24 0.746 5.692 -6.199 1.00 0.53 C ATOM 374 C GLU A 24 1.115 4.667 -7.215 1.00 0.50 C ATOM 375 O GLU A 24 0.233 4.008 -7.764 1.00 0.55 O ATOM 376 CB GLU A 24 0.687 7.094 -6.828 1.00 0.64 C ATOM 377 CG GLU A 24 -0.443 7.441 -7.801 1.00 0.95 C ATOM 378 CD GLU A 24 -0.337 8.884 -8.270 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.714 9.223 -8.877 1.00 1.62 O ATOM 380 OE2 GLU A 24 -1.290 9.683 -8.061 1.00 1.56 O ATOM 0 H GLU A 24 1.822 6.734 -4.837 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.230 5.339 -5.865 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.648 7.816 -6.012 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.629 7.256 -7.352 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.405 6.772 -8.661 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.406 7.283 -7.316 1.00 0.95 H new ATOM 387 N ASN A 25 2.429 4.516 -7.454 1.00 0.51 N ATOM 388 CA ASN A 25 2.882 3.480 -8.330 1.00 0.52 C ATOM 389 C ASN A 25 2.883 2.133 -7.694 1.00 0.47 C ATOM 390 O ASN A 25 3.039 1.122 -8.377 1.00 0.53 O ATOM 391 CB ASN A 25 4.281 3.894 -8.818 1.00 0.64 C ATOM 392 CG ASN A 25 3.975 4.622 -10.119 1.00 1.23 C ATOM 393 OD1 ASN A 25 3.454 5.735 -10.067 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.323 3.983 -11.267 1.00 1.57 N ATOM 0 H ASN A 25 3.165 5.097 -7.051 1.00 0.51 H new ATOM 0 HA ASN A 25 2.193 3.377 -9.168 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.786 4.541 -8.100 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.927 3.031 -8.978 1.00 0.64 H new ATOM 0 HD21 ASN A 25 4.155 4.428 -12.169 1.00 1.57 H new ATOM 0 HD22 ASN A 25 4.752 3.059 -11.226 1.00 1.57 H new ATOM 401 N VAL A 26 2.550 2.041 -6.393 1.00 0.45 N ATOM 402 CA VAL A 26 2.444 0.778 -5.731 1.00 0.44 C ATOM 403 C VAL A 26 0.992 0.444 -5.759 1.00 0.40 C ATOM 404 O VAL A 26 0.719 -0.714 -6.070 1.00 0.44 O ATOM 405 CB VAL A 26 2.909 0.756 -4.306 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.687 -0.606 -3.626 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.389 1.168 -4.246 1.00 0.62 C ATOM 0 H VAL A 26 2.353 2.846 -5.798 1.00 0.45 H new ATOM 0 HA VAL A 26 3.093 0.070 -6.246 1.00 0.44 H new ATOM 0 HB VAL A 26 2.305 1.472 -3.748 1.00 0.50 H new ATOM 0 HG11 VAL A 26 3.043 -0.561 -2.597 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.624 -0.847 -3.632 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.237 -1.376 -4.167 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.729 1.153 -3.211 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.985 0.470 -4.834 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.503 2.174 -4.651 1.00 0.62 H new ATOM 417 N LYS A 27 0.079 1.420 -5.613 1.00 0.40 N ATOM 418 CA LYS A 27 -1.338 1.256 -5.712 1.00 0.41 C ATOM 419 C LYS A 27 -1.699 0.770 -7.074 1.00 0.38 C ATOM 420 O LYS A 27 -2.552 -0.086 -7.305 1.00 0.42 O ATOM 421 CB LYS A 27 -2.205 2.509 -5.499 1.00 0.51 C ATOM 422 CG LYS A 27 -2.006 3.146 -4.121 1.00 0.76 C ATOM 423 CD LYS A 27 -2.856 4.363 -3.751 1.00 0.82 C ATOM 424 CE LYS A 27 -2.550 4.893 -2.348 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.472 5.936 -1.846 1.00 1.11 N ATOM 0 H LYS A 27 0.348 2.384 -5.413 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.551 0.562 -4.899 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.969 3.243 -6.270 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.255 2.243 -5.622 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.185 2.376 -3.371 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -0.958 3.435 -4.037 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.685 5.155 -4.480 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.911 4.096 -3.812 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -2.563 4.055 -1.651 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -1.537 5.295 -2.343 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.170 6.239 -0.898 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.458 6.751 -2.491 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.437 5.551 -1.795 1.00 1.11 H new ATOM 439 N ALA A 28 -1.002 1.274 -8.108 1.00 0.39 N ATOM 440 CA ALA A 28 -1.046 0.715 -9.424 1.00 0.39 C ATOM 441 C ALA A 28 -0.688 -0.722 -9.582 1.00 0.36 C ATOM 442 O ALA A 28 -1.239 -1.480 -10.380 1.00 0.42 O ATOM 443 CB ALA A 28 -0.092 1.543 -10.303 1.00 0.51 C ATOM 0 H ALA A 28 -0.394 2.089 -8.028 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.097 0.758 -9.710 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.097 1.147 -11.318 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.420 2.582 -10.317 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.918 1.487 -9.897 1.00 0.51 H new ATOM 449 N LYS A 29 0.286 -1.259 -8.825 1.00 0.39 N ATOM 450 CA LYS A 29 0.569 -2.660 -8.805 1.00 0.43 C ATOM 451 C LYS A 29 -0.510 -3.460 -8.160 1.00 0.44 C ATOM 452 O LYS A 29 -0.764 -4.577 -8.605 1.00 0.54 O ATOM 453 CB LYS A 29 1.881 -2.913 -8.043 1.00 0.54 C ATOM 454 CG LYS A 29 3.090 -2.289 -8.743 1.00 0.65 C ATOM 455 CD LYS A 29 4.492 -2.648 -8.246 1.00 1.08 C ATOM 456 CE LYS A 29 5.713 -1.965 -8.863 1.00 1.24 C ATOM 457 NZ LYS A 29 5.963 -2.334 -10.274 1.00 1.44 N ATOM 0 H LYS A 29 0.889 -0.708 -8.214 1.00 0.39 H new ATOM 0 HA LYS A 29 0.648 -2.977 -9.845 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.797 -2.506 -7.035 1.00 0.54 H new ATOM 0 HB3 LYS A 29 2.038 -3.987 -7.941 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.035 -2.556 -9.798 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.985 -1.206 -8.682 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.517 -2.453 -7.174 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.619 -3.723 -8.378 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.583 -0.885 -8.799 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.594 -2.216 -8.272 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.805 -1.832 -10.620 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.120 -3.360 -10.342 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.140 -2.070 -10.853 1.00 1.44 H new ATOM 471 N ILE A 30 -1.195 -2.919 -7.137 1.00 0.41 N ATOM 472 CA ILE A 30 -2.340 -3.570 -6.581 1.00 0.44 C ATOM 473 C ILE A 30 -3.498 -3.658 -7.513 1.00 0.45 C ATOM 474 O ILE A 30 -4.078 -4.744 -7.497 1.00 0.56 O ATOM 475 CB ILE A 30 -2.788 -2.858 -5.339 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.619 -2.769 -4.343 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.890 -3.684 -4.656 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.717 -1.868 -3.114 1.00 1.32 C ATOM 0 H ILE A 30 -0.956 -2.031 -6.695 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.018 -4.588 -6.363 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.144 -1.865 -5.614 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.422 -3.780 -3.986 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.740 -2.453 -4.905 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.221 -3.172 -3.752 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.733 -3.799 -5.337 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.498 -4.667 -4.394 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.796 -1.940 -2.535 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.866 -0.836 -3.431 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.559 -2.184 -2.498 1.00 1.32 H new ATOM 490 N GLN A 31 -3.781 -2.690 -8.403 1.00 0.41 N ATOM 491 CA GLN A 31 -4.846 -2.692 -9.357 1.00 0.48 C ATOM 492 C GLN A 31 -4.534 -3.751 -10.359 1.00 0.52 C ATOM 493 O GLN A 31 -5.414 -4.434 -10.881 1.00 0.66 O ATOM 494 CB GLN A 31 -4.914 -1.266 -9.929 1.00 0.52 C ATOM 495 CG GLN A 31 -5.829 -1.061 -11.139 1.00 0.70 C ATOM 496 CD GLN A 31 -5.839 0.418 -11.499 1.00 0.97 C ATOM 497 OE1 GLN A 31 -5.285 1.261 -10.794 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.530 0.687 -12.639 1.00 1.43 N ATOM 0 H GLN A 31 -3.220 -1.840 -8.458 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.829 -2.928 -8.950 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.242 -0.595 -9.135 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.905 -0.961 -10.208 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.477 -1.653 -11.984 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.839 -1.401 -10.911 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -6.960 -0.073 -13.166 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.618 1.649 -12.967 1.00 1.43 H new ATOM 507 N ASP A 32 -3.258 -3.903 -10.753 1.00 0.50 N ATOM 508 CA ASP A 32 -2.761 -4.873 -11.679 1.00 0.60 C ATOM 509 C ASP A 32 -2.983 -6.249 -11.153 1.00 0.65 C ATOM 510 O ASP A 32 -3.439 -7.172 -11.826 1.00 0.81 O ATOM 511 CB ASP A 32 -1.299 -4.514 -11.992 1.00 0.67 C ATOM 512 CG ASP A 32 -0.563 -5.554 -12.826 1.00 0.91 C ATOM 513 OD1 ASP A 32 -0.980 -5.934 -13.952 1.00 1.55 O ATOM 514 OD2 ASP A 32 0.495 -6.029 -12.334 1.00 1.51 O ATOM 0 H ASP A 32 -2.517 -3.300 -10.396 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.301 -4.859 -12.626 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.276 -3.560 -12.519 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.763 -4.372 -11.054 1.00 0.67 H new ATOM 519 N LYS A 33 -2.638 -6.476 -9.873 1.00 0.62 N ATOM 520 CA LYS A 33 -2.737 -7.752 -9.235 1.00 0.73 C ATOM 521 C LYS A 33 -4.105 -8.198 -8.846 1.00 0.69 C ATOM 522 O LYS A 33 -4.605 -9.219 -9.314 1.00 0.83 O ATOM 523 CB LYS A 33 -1.779 -7.778 -8.032 1.00 0.85 C ATOM 524 CG LYS A 33 -1.351 -9.140 -7.480 1.00 1.31 C ATOM 525 CD LYS A 33 -0.555 -10.034 -8.432 1.00 1.71 C ATOM 526 CE LYS A 33 -0.086 -11.424 -7.998 1.00 2.26 C ATOM 527 NZ LYS A 33 0.749 -11.967 -9.092 1.00 2.62 N ATOM 0 H LYS A 33 -2.277 -5.745 -9.260 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.451 -8.482 -9.992 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.877 -7.234 -8.312 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.248 -7.222 -7.220 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.752 -8.974 -6.585 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -2.245 -9.680 -7.170 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -1.161 -10.167 -9.328 1.00 1.71 H new ATOM 0 HD3 LYS A 33 0.333 -9.475 -8.728 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.485 -11.365 -7.071 1.00 2.26 H new ATOM 0 HE3 LYS A 33 -0.939 -12.075 -7.806 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 1.088 -12.915 -8.832 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 0.184 -12.028 -9.963 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.563 -11.340 -9.251 1.00 2.62 H new ATOM 541 N GLU A 34 -4.753 -7.451 -7.934 1.00 0.63 N ATOM 542 CA GLU A 34 -6.008 -7.762 -7.324 1.00 0.67 C ATOM 543 C GLU A 34 -7.205 -7.165 -7.982 1.00 0.69 C ATOM 544 O GLU A 34 -8.179 -7.883 -8.204 1.00 0.95 O ATOM 545 CB GLU A 34 -6.147 -7.261 -5.875 1.00 0.73 C ATOM 546 CG GLU A 34 -5.088 -7.924 -4.994 1.00 0.83 C ATOM 547 CD GLU A 34 -5.479 -9.335 -4.581 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.512 -9.525 -3.886 1.00 1.37 O ATOM 549 OE2 GLU A 34 -4.769 -10.244 -5.087 1.00 1.48 O ATOM 0 H GLU A 34 -4.371 -6.566 -7.600 1.00 0.63 H new ATOM 0 HA GLU A 34 -5.990 -8.849 -7.408 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.034 -6.177 -5.843 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.143 -7.489 -5.496 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.140 -7.955 -5.531 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -4.930 -7.318 -4.102 1.00 0.83 H new ATOM 556 N GLY A 35 -7.226 -5.862 -8.313 1.00 0.63 N ATOM 557 CA GLY A 35 -8.331 -5.328 -9.048 1.00 0.68 C ATOM 558 C GLY A 35 -8.904 -4.102 -8.423 1.00 0.76 C ATOM 559 O GLY A 35 -9.785 -3.372 -8.872 1.00 1.12 O ATOM 0 H GLY A 35 -6.495 -5.190 -8.078 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -8.008 -5.096 -10.063 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.109 -6.087 -9.127 1.00 0.68 H new ATOM 563 N ILE A 36 -8.328 -3.738 -7.263 1.00 0.70 N ATOM 564 CA ILE A 36 -8.779 -2.658 -6.441 1.00 0.76 C ATOM 565 C ILE A 36 -8.484 -1.343 -7.077 1.00 0.71 C ATOM 566 O ILE A 36 -7.358 -1.182 -7.545 1.00 0.73 O ATOM 567 CB ILE A 36 -8.157 -2.762 -5.081 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.262 -4.210 -4.575 1.00 0.91 C ATOM 569 CG2 ILE A 36 -8.964 -1.806 -4.187 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.454 -4.354 -3.286 1.00 1.16 C ATOM 0 H ILE A 36 -7.512 -4.217 -6.882 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.861 -2.726 -6.331 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.099 -2.499 -5.084 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.305 -4.470 -4.395 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -7.888 -4.900 -5.331 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.564 -1.830 -3.174 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.893 -0.792 -4.581 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.009 -2.117 -4.172 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -7.526 -5.380 -2.924 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.410 -4.111 -3.482 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -7.849 -3.674 -2.531 1.00 1.16 H new ATOM 582 N PRO A 37 -9.332 -0.367 -7.210 1.00 0.75 N ATOM 583 CA PRO A 37 -8.938 0.825 -7.903 1.00 0.79 C ATOM 584 C PRO A 37 -8.311 1.791 -6.958 1.00 0.75 C ATOM 585 O PRO A 37 -8.491 1.647 -5.750 1.00 0.75 O ATOM 586 CB PRO A 37 -10.272 1.347 -8.431 1.00 0.95 C ATOM 587 CG PRO A 37 -11.284 0.200 -8.292 1.00 1.02 C ATOM 588 CD PRO A 37 -10.769 -0.484 -7.015 1.00 0.85 C ATOM 0 HA PRO A 37 -8.199 0.663 -8.687 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.597 2.220 -7.865 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.181 1.658 -9.472 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.307 0.562 -8.184 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.272 -0.469 -9.153 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.107 0.021 -6.110 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.094 -1.522 -6.941 1.00 0.85 H new ATOM 596 N PRO A 38 -7.641 2.802 -7.428 1.00 0.81 N ATOM 597 CA PRO A 38 -6.899 3.685 -6.576 1.00 0.85 C ATOM 598 C PRO A 38 -7.722 4.607 -5.745 1.00 0.89 C ATOM 599 O PRO A 38 -7.188 5.154 -4.781 1.00 0.99 O ATOM 600 CB PRO A 38 -5.977 4.488 -7.491 1.00 1.01 C ATOM 601 CG PRO A 38 -6.769 4.550 -8.807 1.00 1.25 C ATOM 602 CD PRO A 38 -7.369 3.135 -8.818 1.00 0.98 C ATOM 0 HA PRO A 38 -6.364 3.077 -5.846 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.778 5.483 -7.092 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -5.012 3.998 -7.623 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -7.533 5.327 -8.798 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -6.131 4.740 -9.670 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -8.282 3.103 -9.412 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.675 2.421 -9.261 1.00 0.98 H new ATOM 610 N ASP A 39 -9.012 4.722 -6.108 1.00 0.96 N ATOM 611 CA ASP A 39 -10.093 5.392 -5.453 1.00 1.11 C ATOM 612 C ASP A 39 -10.376 4.831 -4.102 1.00 1.00 C ATOM 613 O ASP A 39 -10.825 5.579 -3.236 1.00 1.14 O ATOM 614 CB ASP A 39 -11.393 5.293 -6.267 1.00 1.39 C ATOM 615 CG ASP A 39 -11.273 6.181 -7.498 1.00 1.73 C ATOM 616 OD1 ASP A 39 -11.294 7.424 -7.295 1.00 2.25 O ATOM 617 OD2 ASP A 39 -11.142 5.696 -8.654 1.00 2.23 O ATOM 0 H ASP A 39 -9.334 4.288 -6.973 1.00 0.96 H new ATOM 0 HA ASP A 39 -9.773 6.430 -5.361 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -11.574 4.260 -6.564 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -12.243 5.604 -5.659 1.00 1.39 H new ATOM 622 N GLN A 40 -10.266 3.510 -3.871 1.00 0.87 N ATOM 623 CA GLN A 40 -10.648 2.820 -2.677 1.00 0.84 C ATOM 624 C GLN A 40 -9.437 2.429 -1.902 1.00 0.67 C ATOM 625 O GLN A 40 -9.523 1.892 -0.799 1.00 0.80 O ATOM 626 CB GLN A 40 -11.354 1.527 -3.120 1.00 0.95 C ATOM 627 CG GLN A 40 -12.685 1.712 -3.852 1.00 1.32 C ATOM 628 CD GLN A 40 -13.436 0.453 -4.260 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.362 -0.550 -3.552 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.031 0.366 -5.480 1.00 2.02 N ATOM 0 H GLN A 40 -9.881 2.878 -4.573 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.284 3.456 -2.060 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.678 0.971 -3.769 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.529 0.910 -2.238 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.341 2.305 -3.215 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.497 2.299 -4.751 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.098 1.192 -6.075 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.411 -0.525 -5.800 1.00 2.02 H new ATOM 639 N GLN A 41 -8.227 2.568 -2.473 1.00 0.56 N ATOM 640 CA GLN A 41 -6.984 2.150 -1.902 1.00 0.51 C ATOM 641 C GLN A 41 -6.445 3.147 -0.934 1.00 0.49 C ATOM 642 O GLN A 41 -5.850 4.113 -1.409 1.00 0.65 O ATOM 643 CB GLN A 41 -6.010 1.972 -3.079 1.00 0.67 C ATOM 644 CG GLN A 41 -6.165 0.542 -3.602 1.00 0.69 C ATOM 645 CD GLN A 41 -5.072 0.263 -4.625 1.00 0.56 C ATOM 646 OE1 GLN A 41 -3.898 0.306 -4.263 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.399 -0.085 -5.898 1.00 0.61 N ATOM 0 H GLN A 41 -8.110 2.999 -3.390 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.121 1.227 -1.339 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -6.228 2.693 -3.867 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -4.984 2.152 -2.757 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.099 -0.169 -2.778 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.147 0.413 -4.057 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.378 -0.116 -6.183 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.665 -0.315 -6.568 1.00 0.61 H new ATOM 656 N ARG A 42 -6.539 2.942 0.392 1.00 0.47 N ATOM 657 CA ARG A 42 -5.738 3.736 1.272 1.00 0.55 C ATOM 658 C ARG A 42 -4.795 2.781 1.918 1.00 0.46 C ATOM 659 O ARG A 42 -5.073 1.640 2.285 1.00 0.52 O ATOM 660 CB ARG A 42 -6.606 4.402 2.353 1.00 0.73 C ATOM 661 CG ARG A 42 -7.524 5.520 1.851 1.00 1.04 C ATOM 662 CD ARG A 42 -8.072 6.378 2.993 1.00 1.28 C ATOM 663 NE ARG A 42 -8.720 7.631 2.518 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.478 8.472 3.281 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.773 8.138 4.571 1.00 2.34 N ATOM 666 NH2 ARG A 42 -9.889 9.719 2.908 1.00 2.78 N ATOM 0 H ARG A 42 -7.144 2.255 0.842 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.226 4.531 0.729 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.219 3.636 2.828 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -5.951 4.809 3.123 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.974 6.154 1.155 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.355 5.084 1.297 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.795 5.795 3.564 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.259 6.631 3.673 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.586 7.883 1.539 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.427 7.262 4.963 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.339 8.764 5.143 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -9.630 10.089 1.993 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -10.455 10.281 3.544 1.00 2.78 H new ATOM 680 N LEU A 43 -3.511 3.156 2.053 1.00 0.46 N ATOM 681 CA LEU A 43 -2.525 2.427 2.789 1.00 0.42 C ATOM 682 C LEU A 43 -2.143 3.115 4.055 1.00 0.43 C ATOM 683 O LEU A 43 -2.013 4.337 4.081 1.00 0.55 O ATOM 684 CB LEU A 43 -1.231 2.221 1.984 1.00 0.55 C ATOM 685 CG LEU A 43 -1.317 1.394 0.690 1.00 0.65 C ATOM 686 CD1 LEU A 43 0.123 1.211 0.179 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.898 -0.004 0.954 1.00 1.12 C ATOM 0 H LEU A 43 -3.143 4.008 1.629 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.993 1.467 3.006 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.835 3.204 1.728 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.501 1.744 2.639 1.00 0.55 H new ATOM 0 HG LEU A 43 -1.960 1.909 -0.024 1.00 0.65 H new ATOM 0 HD11 LEU A 43 0.111 0.627 -0.742 1.00 1.17 H new ATOM 0 HD12 LEU A 43 0.567 2.187 -0.016 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.713 0.688 0.932 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.945 -0.561 0.018 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.261 -0.535 1.661 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.901 0.091 1.370 1.00 1.12 H new ATOM 699 N ILE A 44 -2.077 2.334 5.149 1.00 0.42 N ATOM 700 CA ILE A 44 -1.680 2.823 6.433 1.00 0.46 C ATOM 701 C ILE A 44 -0.421 2.118 6.802 1.00 0.42 C ATOM 702 O ILE A 44 -0.215 0.909 6.703 1.00 0.53 O ATOM 703 CB ILE A 44 -2.711 2.551 7.487 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.858 3.469 7.030 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.296 3.009 8.895 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.151 3.271 7.820 1.00 1.27 C ATOM 0 H ILE A 44 -2.305 1.340 5.141 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.550 3.904 6.376 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.921 1.485 7.571 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.540 4.508 7.123 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.057 3.290 5.973 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.093 2.778 9.602 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.385 2.490 9.193 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.116 4.084 8.890 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.915 3.951 7.443 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.493 2.242 7.707 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.969 3.479 8.874 1.00 1.27 H new ATOM 718 N PHE A 45 0.594 2.913 7.188 1.00 0.42 N ATOM 719 CA PHE A 45 1.812 2.361 7.694 1.00 0.46 C ATOM 720 C PHE A 45 2.194 3.190 8.871 1.00 0.68 C ATOM 721 O PHE A 45 1.896 4.383 8.851 1.00 1.50 O ATOM 722 CB PHE A 45 2.860 2.473 6.574 1.00 0.56 C ATOM 723 CG PHE A 45 4.302 2.339 6.919 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.993 1.153 6.844 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.108 3.426 7.170 1.00 1.19 C ATOM 726 CE1 PHE A 45 6.330 1.008 7.127 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.461 3.350 7.402 1.00 1.33 C ATOM 728 CZ PHE A 45 7.072 2.120 7.446 1.00 1.02 C ATOM 0 H PHE A 45 0.571 3.932 7.150 1.00 0.42 H new ATOM 0 HA PHE A 45 1.724 1.317 7.994 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.628 1.712 5.829 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.725 3.442 6.093 1.00 0.56 H new ATOM 0 HD1 PHE A 45 4.446 0.272 6.541 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.647 4.403 7.186 1.00 1.19 H new ATOM 0 HE1 PHE A 45 6.792 0.032 7.099 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.039 4.250 7.549 1.00 1.33 H new ATOM 0 HZ PHE A 45 8.111 2.029 7.725 1.00 1.02 H new ATOM 738 N ALA A 46 2.741 2.622 9.960 1.00 0.81 N ATOM 739 CA ALA A 46 3.107 3.244 11.195 1.00 0.96 C ATOM 740 C ALA A 46 2.025 3.928 11.958 1.00 0.97 C ATOM 741 O ALA A 46 2.286 4.745 12.838 1.00 1.21 O ATOM 742 CB ALA A 46 4.313 4.179 11.006 1.00 1.20 C ATOM 0 H ALA A 46 2.947 1.623 9.974 1.00 0.81 H new ATOM 0 HA ALA A 46 3.371 2.398 11.830 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.570 4.639 11.960 1.00 1.20 H new ATOM 0 HB2 ALA A 46 5.164 3.605 10.639 1.00 1.20 H new ATOM 0 HB3 ALA A 46 4.061 4.957 10.285 1.00 1.20 H new ATOM 748 N GLY A 47 0.753 3.679 11.600 1.00 0.99 N ATOM 749 CA GLY A 47 -0.390 4.283 12.211 1.00 1.10 C ATOM 750 C GLY A 47 -0.932 5.413 11.407 1.00 1.03 C ATOM 751 O GLY A 47 -2.096 5.801 11.503 1.00 1.30 O ATOM 0 H GLY A 47 0.511 3.029 10.852 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.167 3.531 12.345 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.120 4.643 13.204 1.00 1.10 H new ATOM 755 N LYS A 48 -0.182 5.980 10.445 1.00 0.98 N ATOM 756 CA LYS A 48 -0.590 7.082 9.629 1.00 1.05 C ATOM 757 C LYS A 48 -1.003 6.560 8.296 1.00 0.84 C ATOM 758 O LYS A 48 -0.477 5.527 7.886 1.00 0.81 O ATOM 759 CB LYS A 48 0.436 8.226 9.620 1.00 1.42 C ATOM 760 CG LYS A 48 1.864 7.906 9.177 1.00 1.61 C ATOM 761 CD LYS A 48 2.882 9.048 9.125 1.00 1.87 C ATOM 762 CE LYS A 48 4.359 8.789 8.824 1.00 2.22 C ATOM 763 NZ LYS A 48 5.122 10.055 8.910 1.00 2.55 N ATOM 0 H LYS A 48 0.759 5.652 10.225 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.466 7.570 10.057 1.00 1.05 H new ATOM 0 HB2 LYS A 48 0.053 9.013 8.970 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.484 8.640 10.627 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.256 7.141 9.848 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.812 7.462 8.183 1.00 1.61 H new ATOM 0 HD2 LYS A 48 2.526 9.756 8.377 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.839 9.555 10.089 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.761 8.064 9.531 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.466 8.357 7.829 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 6.125 9.871 8.704 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 4.746 10.735 8.219 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.032 10.450 9.868 1.00 2.55 H new ATOM 777 N GLN A 49 -1.885 7.303 7.605 1.00 0.84 N ATOM 778 CA GLN A 49 -2.218 7.040 6.239 1.00 0.80 C ATOM 779 C GLN A 49 -1.212 7.620 5.306 1.00 0.72 C ATOM 780 O GLN A 49 -0.671 8.673 5.643 1.00 0.83 O ATOM 781 CB GLN A 49 -3.604 7.468 5.729 1.00 1.03 C ATOM 782 CG GLN A 49 -4.776 7.175 6.665 1.00 1.67 C ATOM 783 CD GLN A 49 -6.062 7.825 6.176 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.171 8.549 5.187 1.00 2.24 O ATOM 785 NE2 GLN A 49 -7.068 7.600 7.064 1.00 2.48 N ATOM 0 H GLN A 49 -2.377 8.103 8.003 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.227 5.950 6.243 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.582 8.539 5.529 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.790 6.970 4.777 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -4.919 6.097 6.742 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.542 7.538 7.666 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -6.914 6.988 7.865 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -7.977 8.043 6.928 1.00 2.48 H new ATOM 794 N LEU A 50 -0.692 6.912 4.287 1.00 0.69 N ATOM 795 CA LEU A 50 0.331 7.383 3.406 1.00 0.66 C ATOM 796 C LEU A 50 -0.178 8.102 2.204 1.00 0.72 C ATOM 797 O LEU A 50 -1.190 7.700 1.631 1.00 0.90 O ATOM 798 CB LEU A 50 1.290 6.261 2.971 1.00 0.65 C ATOM 799 CG LEU A 50 1.854 5.402 4.115 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.834 4.473 3.380 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.691 6.186 5.140 1.00 0.74 C ATOM 0 H LEU A 50 -1.000 5.965 4.067 1.00 0.69 H new ATOM 0 HA LEU A 50 0.879 8.111 4.004 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.767 5.608 2.272 1.00 0.65 H new ATOM 0 HB3 LEU A 50 2.123 6.707 2.428 1.00 0.65 H new ATOM 0 HG LEU A 50 1.039 4.938 4.671 1.00 0.64 H new ATOM 0 HD11 LEU A 50 3.307 3.803 4.097 1.00 0.77 H new ATOM 0 HD12 LEU A 50 2.292 3.887 2.638 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.598 5.070 2.883 1.00 0.77 H new ATOM 0 HD21 LEU A 50 3.050 5.506 5.912 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.542 6.648 4.638 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.075 6.961 5.597 1.00 0.74 H new ATOM 813 N GLU A 51 0.510 9.185 1.800 1.00 0.70 N ATOM 814 CA GLU A 51 0.253 10.020 0.669 1.00 0.76 C ATOM 815 C GLU A 51 0.810 9.418 -0.575 1.00 0.77 C ATOM 816 O GLU A 51 1.819 8.714 -0.593 1.00 1.23 O ATOM 817 CB GLU A 51 0.758 11.465 0.811 1.00 0.88 C ATOM 818 CG GLU A 51 -0.125 12.168 1.843 1.00 1.35 C ATOM 819 CD GLU A 51 0.440 13.561 2.088 1.00 1.46 C ATOM 820 OE1 GLU A 51 0.251 14.425 1.191 1.00 1.94 O ATOM 821 OE2 GLU A 51 1.193 13.786 3.072 1.00 1.89 O ATOM 0 H GLU A 51 1.327 9.505 2.320 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.834 10.080 0.609 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.801 11.476 1.129 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.712 11.982 -0.147 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.152 12.233 1.483 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.149 11.599 2.773 1.00 1.35 H new ATOM 828 N ASP A 52 0.025 9.623 -1.648 1.00 0.66 N ATOM 829 CA ASP A 52 0.210 9.090 -2.962 1.00 0.65 C ATOM 830 C ASP A 52 1.489 9.515 -3.597 1.00 0.60 C ATOM 831 O ASP A 52 2.332 8.670 -3.896 1.00 0.62 O ATOM 832 CB ASP A 52 -0.841 9.498 -4.008 1.00 0.81 C ATOM 833 CG ASP A 52 -2.169 9.331 -3.286 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.623 8.210 -2.931 1.00 1.56 O ATOM 835 OD2 ASP A 52 -2.820 10.402 -3.152 1.00 1.44 O ATOM 0 H ASP A 52 -0.807 10.210 -1.590 1.00 0.66 H new ATOM 0 HA ASP A 52 0.157 8.023 -2.745 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -0.695 10.526 -4.340 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.787 8.866 -4.894 1.00 0.81 H new ATOM 840 N GLY A 53 1.677 10.843 -3.686 1.00 0.68 N ATOM 841 CA GLY A 53 2.878 11.425 -4.200 1.00 0.73 C ATOM 842 C GLY A 53 3.987 11.519 -3.211 1.00 0.72 C ATOM 843 O GLY A 53 4.773 12.451 -3.369 1.00 0.97 O ATOM 0 H GLY A 53 0.980 11.528 -3.395 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.217 10.837 -5.053 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.653 12.425 -4.572 1.00 0.73 H new ATOM 847 N ARG A 54 4.140 10.509 -2.336 1.00 0.64 N ATOM 848 CA ARG A 54 5.293 10.316 -1.513 1.00 0.63 C ATOM 849 C ARG A 54 5.919 9.043 -1.967 1.00 0.59 C ATOM 850 O ARG A 54 5.277 8.270 -2.678 1.00 0.62 O ATOM 851 CB ARG A 54 5.017 10.338 0.000 1.00 0.69 C ATOM 852 CG ARG A 54 4.943 11.740 0.609 1.00 0.82 C ATOM 853 CD ARG A 54 6.325 12.352 0.846 1.00 1.18 C ATOM 854 NE ARG A 54 6.057 13.786 1.149 1.00 1.50 N ATOM 855 CZ ARG A 54 7.061 14.665 1.436 1.00 2.00 C ATOM 856 NH1 ARG A 54 8.375 14.315 1.558 1.00 2.48 N ATOM 857 NH2 ARG A 54 6.804 16.002 1.335 1.00 2.49 N ATOM 0 H ARG A 54 3.426 9.794 -2.196 1.00 0.64 H new ATOM 0 HA ARG A 54 5.970 11.161 -1.637 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.077 9.821 0.193 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.800 9.775 0.508 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.371 12.390 -0.053 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.403 11.693 1.555 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.839 11.862 1.673 1.00 1.18 H new ATOM 0 HD3 ARG A 54 6.961 12.245 -0.033 1.00 1.18 H new ATOM 0 HE ARG A 54 5.094 14.121 1.142 1.00 1.50 H new ATOM 0 HH11 ARG A 54 8.658 13.343 1.433 1.00 2.48 H new ATOM 0 HH12 ARG A 54 9.074 15.026 1.774 1.00 2.48 H new ATOM 0 HH21 ARG A 54 5.879 16.323 1.051 1.00 2.49 H new ATOM 0 HH22 ARG A 54 7.537 16.679 1.544 1.00 2.49 H new ATOM 871 N THR A 55 7.180 8.723 -1.622 1.00 0.63 N ATOM 872 CA THR A 55 7.908 7.567 -2.043 1.00 0.61 C ATOM 873 C THR A 55 8.209 6.636 -0.919 1.00 0.59 C ATOM 874 O THR A 55 8.090 7.060 0.229 1.00 0.64 O ATOM 875 CB THR A 55 9.214 7.890 -2.707 1.00 0.68 C ATOM 876 OG1 THR A 55 10.191 8.697 -2.066 1.00 0.75 O ATOM 877 CG2 THR A 55 8.840 8.591 -4.023 1.00 0.76 C ATOM 0 H THR A 55 7.730 9.318 -1.002 1.00 0.63 H new ATOM 0 HA THR A 55 7.240 7.093 -2.762 1.00 0.61 H new ATOM 0 HB THR A 55 9.721 6.926 -2.752 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.971 8.794 -2.652 1.00 0.75 H new ATOM 0 HG21 THR A 55 9.748 8.857 -4.564 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.237 7.920 -4.634 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.269 9.494 -3.805 1.00 0.76 H new ATOM 885 N LEU A 56 8.654 5.390 -1.160 1.00 0.58 N ATOM 886 CA LEU A 56 9.038 4.384 -0.219 1.00 0.59 C ATOM 887 C LEU A 56 10.232 4.796 0.570 1.00 0.64 C ATOM 888 O LEU A 56 10.296 4.575 1.778 1.00 0.70 O ATOM 889 CB LEU A 56 9.279 3.034 -0.912 1.00 0.60 C ATOM 890 CG LEU A 56 7.948 2.295 -1.130 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.022 2.914 -2.190 1.00 1.05 C ATOM 892 CD2 LEU A 56 8.248 0.820 -1.448 1.00 1.03 C ATOM 0 H LEU A 56 8.754 5.054 -2.118 1.00 0.58 H new ATOM 0 HA LEU A 56 8.208 4.262 0.477 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.774 3.194 -1.870 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.947 2.422 -0.306 1.00 0.60 H new ATOM 0 HG LEU A 56 7.384 2.388 -0.202 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.111 2.320 -2.269 1.00 1.05 H new ATOM 0 HD12 LEU A 56 6.767 3.933 -1.900 1.00 1.05 H new ATOM 0 HD13 LEU A 56 7.531 2.928 -3.154 1.00 1.05 H new ATOM 0 HD21 LEU A 56 7.312 0.284 -1.605 1.00 1.03 H new ATOM 0 HD22 LEU A 56 8.857 0.759 -2.350 1.00 1.03 H new ATOM 0 HD23 LEU A 56 8.788 0.371 -0.615 1.00 1.03 H new ATOM 904 N SER A 57 11.230 5.403 -0.099 1.00 0.68 N ATOM 905 CA SER A 57 12.436 5.843 0.533 1.00 0.75 C ATOM 906 C SER A 57 12.230 7.010 1.436 1.00 0.76 C ATOM 907 O SER A 57 12.781 6.989 2.536 1.00 0.84 O ATOM 908 CB SER A 57 13.529 6.197 -0.489 1.00 0.84 C ATOM 909 OG SER A 57 13.209 7.070 -1.563 1.00 1.19 O ATOM 0 H SER A 57 11.198 5.592 -1.101 1.00 0.68 H new ATOM 0 HA SER A 57 12.761 4.994 1.134 1.00 0.75 H new ATOM 0 HB2 SER A 57 14.361 6.640 0.059 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.892 5.264 -0.920 1.00 0.84 H new ATOM 0 HG SER A 57 14.001 7.202 -2.125 1.00 1.19 H new ATOM 915 N ASP A 58 11.355 7.969 1.084 1.00 0.75 N ATOM 916 CA ASP A 58 10.961 9.083 1.888 1.00 0.78 C ATOM 917 C ASP A 58 10.252 8.745 3.155 1.00 0.77 C ATOM 918 O ASP A 58 10.592 9.237 4.230 1.00 0.86 O ATOM 919 CB ASP A 58 10.192 10.162 1.108 1.00 0.83 C ATOM 920 CG ASP A 58 10.269 11.477 1.871 1.00 1.23 C ATOM 921 OD1 ASP A 58 11.443 11.922 1.976 1.00 1.90 O ATOM 922 OD2 ASP A 58 9.262 12.048 2.368 1.00 1.86 O ATOM 0 H ASP A 58 10.892 7.964 0.175 1.00 0.75 H new ATOM 0 HA ASP A 58 11.922 9.501 2.190 1.00 0.78 H new ATOM 0 HB2 ASP A 58 10.617 10.280 0.111 1.00 0.83 H new ATOM 0 HB3 ASP A 58 9.152 9.863 0.978 1.00 0.83 H new ATOM 927 N TYR A 59 9.330 7.766 3.196 1.00 0.72 N ATOM 928 CA TYR A 59 8.593 7.273 4.318 1.00 0.73 C ATOM 929 C TYR A 59 9.519 6.435 5.131 1.00 0.76 C ATOM 930 O TYR A 59 9.199 6.105 6.272 1.00 0.89 O ATOM 931 CB TYR A 59 7.370 6.400 3.990 1.00 0.73 C ATOM 932 CG TYR A 59 6.223 7.332 3.796 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.765 8.131 4.818 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.558 7.392 2.595 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.707 8.983 4.604 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.400 8.120 2.451 1.00 0.70 C ATOM 937 CZ TYR A 59 4.026 9.030 3.411 1.00 0.74 C ATOM 938 OH TYR A 59 2.954 9.937 3.262 1.00 0.86 O ATOM 0 H TYR A 59 9.075 7.266 2.344 1.00 0.72 H new ATOM 0 HA TYR A 59 8.209 8.157 4.827 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.545 5.809 3.091 1.00 0.73 H new ATOM 0 HB3 TYR A 59 7.167 5.698 4.799 1.00 0.73 H new ATOM 0 HD1 TYR A 59 6.237 8.089 5.789 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.953 6.856 1.745 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.399 9.640 5.404 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.781 7.976 1.578 1.00 0.70 H new ATOM 0 HH TYR A 59 3.302 10.853 3.233 1.00 0.86 H new ATOM 948 N ASN A 60 10.668 6.005 4.580 1.00 0.74 N ATOM 949 CA ASN A 60 11.583 5.104 5.211 1.00 0.79 C ATOM 950 C ASN A 60 11.048 3.717 5.294 1.00 0.75 C ATOM 951 O ASN A 60 11.097 3.061 6.334 1.00 0.86 O ATOM 952 CB ASN A 60 12.139 5.564 6.569 1.00 0.95 C ATOM 953 CG ASN A 60 12.914 6.862 6.391 1.00 1.25 C ATOM 954 OD1 ASN A 60 13.965 6.998 5.766 1.00 1.84 O ATOM 955 ND2 ASN A 60 12.274 7.986 6.810 1.00 1.83 N ATOM 0 H ASN A 60 10.973 6.299 3.652 1.00 0.74 H new ATOM 0 HA ASN A 60 12.442 5.108 4.540 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.323 5.710 7.277 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.789 4.795 6.986 1.00 0.95 H new ATOM 0 HD21 ASN A 60 12.668 8.904 6.603 1.00 1.83 H new ATOM 0 HD22 ASN A 60 11.400 7.911 7.331 1.00 1.83 H new ATOM 962 N ILE A 61 10.547 3.264 4.132 1.00 0.67 N ATOM 963 CA ILE A 61 10.066 1.926 3.983 1.00 0.65 C ATOM 964 C ILE A 61 11.187 1.013 3.623 1.00 0.66 C ATOM 965 O ILE A 61 11.694 1.082 2.504 1.00 0.75 O ATOM 966 CB ILE A 61 8.889 1.766 3.067 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.647 2.370 3.743 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.668 0.373 2.453 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.630 2.739 2.664 1.00 0.82 C ATOM 0 H ILE A 61 10.475 3.831 3.287 1.00 0.67 H new ATOM 0 HA ILE A 61 9.669 1.644 4.958 1.00 0.65 H new ATOM 0 HB ILE A 61 9.120 2.330 2.163 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.213 1.655 4.442 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.923 3.253 4.320 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.786 0.393 1.812 1.00 0.72 H new ATOM 0 HG22 ILE A 61 9.540 0.094 1.862 1.00 0.72 H new ATOM 0 HG23 ILE A 61 8.521 -0.356 3.249 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.744 3.169 3.131 1.00 0.82 H new ATOM 0 HD12 ILE A 61 7.070 3.467 1.983 1.00 0.82 H new ATOM 0 HD13 ILE A 61 6.349 1.845 2.108 1.00 0.82 H new ATOM 981 N GLN A 62 11.594 0.169 4.589 1.00 0.67 N ATOM 982 CA GLN A 62 12.699 -0.738 4.559 1.00 0.70 C ATOM 983 C GLN A 62 12.285 -2.112 4.156 1.00 0.62 C ATOM 984 O GLN A 62 11.210 -2.369 3.616 1.00 0.64 O ATOM 985 CB GLN A 62 13.540 -0.804 5.845 1.00 0.85 C ATOM 986 CG GLN A 62 13.908 0.613 6.291 1.00 1.27 C ATOM 987 CD GLN A 62 14.868 1.371 5.385 1.00 1.57 C ATOM 988 OE1 GLN A 62 14.614 2.476 4.910 1.00 2.08 O ATOM 989 NE2 GLN A 62 16.060 0.773 5.113 1.00 2.16 N ATOM 0 H GLN A 62 11.097 0.119 5.479 1.00 0.67 H new ATOM 0 HA GLN A 62 13.352 -0.310 3.798 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.981 -1.310 6.632 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.444 -1.388 5.671 1.00 0.85 H new ATOM 0 HG2 GLN A 62 12.990 1.194 6.381 1.00 1.27 H new ATOM 0 HG3 GLN A 62 14.348 0.556 7.287 1.00 1.27 H new ATOM 0 HE21 GLN A 62 16.272 -0.144 5.506 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.741 1.242 4.516 1.00 2.16 H new ATOM 998 N LYS A 63 13.087 -3.152 4.445 1.00 0.64 N ATOM 999 CA LYS A 63 12.764 -4.525 4.217 1.00 0.62 C ATOM 1000 C LYS A 63 11.805 -5.043 5.233 1.00 0.59 C ATOM 1001 O LYS A 63 11.916 -4.570 6.363 1.00 0.66 O ATOM 1002 CB LYS A 63 14.100 -5.281 4.114 1.00 0.74 C ATOM 1003 CG LYS A 63 14.054 -6.721 3.598 1.00 0.89 C ATOM 1004 CD LYS A 63 15.447 -7.326 3.774 1.00 1.11 C ATOM 1005 CE LYS A 63 15.554 -8.789 3.340 1.00 1.47 C ATOM 1006 NZ LYS A 63 14.460 -9.580 3.947 1.00 2.12 N ATOM 0 H LYS A 63 14.010 -3.027 4.860 1.00 0.64 H new ATOM 0 HA LYS A 63 12.221 -4.672 3.284 1.00 0.62 H new ATOM 0 HB2 LYS A 63 14.761 -4.710 3.462 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.559 -5.292 5.103 1.00 0.74 H new ATOM 0 HG2 LYS A 63 13.314 -7.301 4.149 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.758 -6.742 2.549 1.00 0.89 H new ATOM 0 HD2 LYS A 63 16.162 -6.736 3.202 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.735 -7.248 4.822 1.00 1.11 H new ATOM 0 HE2 LYS A 63 15.504 -8.859 2.253 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.519 -9.197 3.642 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 14.668 -10.594 3.848 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 14.377 -9.341 4.956 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 13.565 -9.362 3.465 1.00 2.12 H new ATOM 1020 N GLU A 64 10.825 -5.835 4.762 1.00 0.57 N ATOM 1021 CA GLU A 64 9.896 -6.502 5.621 1.00 0.58 C ATOM 1022 C GLU A 64 8.942 -5.534 6.229 1.00 0.56 C ATOM 1023 O GLU A 64 8.967 -5.140 7.394 1.00 0.70 O ATOM 1024 CB GLU A 64 10.498 -7.524 6.600 1.00 0.72 C ATOM 1025 CG GLU A 64 9.534 -8.681 6.873 1.00 0.96 C ATOM 1026 CD GLU A 64 9.932 -9.487 8.101 1.00 1.18 C ATOM 1027 OE1 GLU A 64 9.622 -9.022 9.230 1.00 1.69 O ATOM 1028 OE2 GLU A 64 10.614 -10.544 8.011 1.00 1.71 O ATOM 0 H GLU A 64 10.675 -6.015 3.769 1.00 0.57 H new ATOM 0 HA GLU A 64 9.314 -7.159 4.975 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.430 -7.915 6.191 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.746 -7.027 7.538 1.00 0.72 H new ATOM 0 HG2 GLU A 64 8.527 -8.287 7.010 1.00 0.96 H new ATOM 0 HG3 GLU A 64 9.503 -9.338 6.004 1.00 0.96 H new ATOM 1035 N SER A 65 8.048 -4.986 5.387 1.00 0.51 N ATOM 1036 CA SER A 65 7.172 -3.965 5.871 1.00 0.51 C ATOM 1037 C SER A 65 5.764 -4.452 5.805 1.00 0.43 C ATOM 1038 O SER A 65 5.385 -5.169 4.882 1.00 0.50 O ATOM 1039 CB SER A 65 7.013 -2.806 4.872 1.00 0.65 C ATOM 1040 OG SER A 65 8.297 -2.241 4.660 1.00 1.04 O ATOM 0 H SER A 65 7.932 -5.238 4.405 1.00 0.51 H new ATOM 0 HA SER A 65 7.582 -3.694 6.844 1.00 0.51 H new ATOM 0 HB2 SER A 65 6.593 -3.166 3.932 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.325 -2.056 5.262 1.00 0.65 H new ATOM 0 HG SER A 65 8.601 -2.452 3.753 1.00 1.04 H new ATOM 1046 N THR A 66 4.919 -4.066 6.778 1.00 0.45 N ATOM 1047 CA THR A 66 3.526 -4.386 6.775 1.00 0.45 C ATOM 1048 C THR A 66 2.797 -3.148 6.380 1.00 0.43 C ATOM 1049 O THR A 66 2.822 -2.155 7.106 1.00 0.58 O ATOM 1050 CB THR A 66 2.926 -4.915 8.045 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.625 -6.074 8.476 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.515 -5.424 7.709 1.00 0.78 C ATOM 0 H THR A 66 5.212 -3.518 7.587 1.00 0.45 H new ATOM 0 HA THR A 66 3.424 -5.221 6.082 1.00 0.45 H new ATOM 0 HB THR A 66 2.952 -4.128 8.799 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.225 -6.408 9.306 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.046 -5.817 8.611 1.00 0.78 H new ATOM 0 HG22 THR A 66 0.916 -4.602 7.317 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.582 -6.214 6.961 1.00 0.78 H new ATOM 1060 N LEU A 67 2.317 -3.018 5.131 1.00 0.38 N ATOM 1061 CA LEU A 67 1.448 -1.962 4.715 1.00 0.38 C ATOM 1062 C LEU A 67 0.043 -2.421 4.901 1.00 0.37 C ATOM 1063 O LEU A 67 -0.337 -3.461 4.364 1.00 0.50 O ATOM 1064 CB LEU A 67 1.659 -1.642 3.225 1.00 0.46 C ATOM 1065 CG LEU A 67 3.088 -1.406 2.708 1.00 0.65 C ATOM 1066 CD1 LEU A 67 3.080 -1.010 1.221 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.953 -0.437 3.533 1.00 1.31 C ATOM 0 H LEU A 67 2.543 -3.673 4.382 1.00 0.38 H new ATOM 0 HA LEU A 67 1.659 -1.069 5.303 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.232 -2.463 2.649 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.074 -0.752 2.994 1.00 0.46 H new ATOM 0 HG LEU A 67 3.578 -2.372 2.832 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.103 -0.849 0.882 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.624 -1.808 0.634 1.00 1.40 H new ATOM 0 HD13 LEU A 67 2.507 -0.092 1.092 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.938 -0.348 3.075 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.476 0.543 3.561 1.00 1.31 H new ATOM 0 HD23 LEU A 67 4.058 -0.818 4.549 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.765 -1.667 5.667 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.122 -2.008 5.962 1.00 0.37 C ATOM 1081 C HIS A 68 -3.046 -1.382 4.975 1.00 0.35 C ATOM 1082 O HIS A 68 -3.197 -0.162 4.934 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.525 -1.611 7.392 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.710 -2.225 8.492 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.377 -1.929 8.689 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.989 -3.255 9.334 1.00 1.48 C ATOM 1087 CE1 HIS A 68 0.039 -2.715 9.718 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.912 -3.518 10.158 1.00 1.51 N ATOM 0 H HIS A 68 -0.464 -0.791 6.095 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.201 -3.093 5.890 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.461 -0.526 7.480 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.570 -1.882 7.544 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -2.925 -3.794 9.356 1.00 1.48 H new ATOM 0 HE1 HIS A 68 1.037 -2.685 10.130 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -0.863 -4.182 10.931 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.647 -2.201 4.092 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.544 -1.677 3.109 1.00 0.38 C ATOM 1098 C LEU A 69 -5.957 -1.660 3.582 1.00 0.41 C ATOM 1099 O LEU A 69 -6.602 -2.680 3.821 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.520 -2.531 1.831 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.485 -2.226 0.672 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.596 -0.845 0.004 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.441 -3.327 -0.399 1.00 1.14 C ATOM 0 H LEU A 69 -3.515 -3.212 4.058 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.203 -0.660 2.915 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.508 -2.481 1.429 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.693 -3.565 2.131 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.400 -2.200 1.264 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.345 -0.883 -0.787 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.890 -0.104 0.747 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.632 -0.569 -0.423 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.134 -3.080 -1.203 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.431 -3.403 -0.801 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.727 -4.280 0.047 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.492 -0.437 3.745 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.856 -0.379 4.167 1.00 0.56 C ATOM 1117 C VAL A 70 -8.658 -0.049 2.956 1.00 0.55 C ATOM 1118 O VAL A 70 -8.192 0.376 1.899 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.104 0.584 5.291 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -7.204 0.114 6.445 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.723 2.040 4.976 1.00 0.97 C ATOM 0 H VAL A 70 -6.020 0.455 3.597 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.149 -1.341 4.587 1.00 0.56 H new ATOM 0 HB VAL A 70 -9.172 0.585 5.508 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -7.335 0.775 7.301 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -7.475 -0.903 6.727 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -6.162 0.136 6.126 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.935 2.667 5.842 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.660 2.095 4.739 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -8.303 2.392 4.123 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.963 -0.353 3.069 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.947 -0.064 2.072 1.00 0.84 C ATOM 1133 C LEU A 71 -11.698 1.200 2.303 1.00 0.85 C ATOM 1134 O LEU A 71 -12.364 1.373 3.323 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.955 -1.225 2.033 1.00 1.26 C ATOM 1136 CG LEU A 71 -13.069 -1.081 0.982 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -12.522 -0.723 -0.409 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -14.005 -2.301 1.017 1.00 2.78 C ATOM 0 H LEU A 71 -10.349 -0.820 3.890 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.410 0.058 1.131 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.413 -2.151 1.842 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.414 -1.321 3.017 1.00 1.26 H new ATOM 0 HG LEU A 71 -13.688 -0.223 1.243 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -13.349 -0.633 -1.113 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.986 0.225 -0.356 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.843 -1.506 -0.745 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -14.787 -2.181 0.267 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -13.433 -3.204 0.805 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -14.459 -2.383 2.004 1.00 2.78 H new