USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 324 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 24 LYS NZ :NH3+ 169:sc= 0.636 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 165:sc= -0.192 USER MOD Set 2.1: A 13 LYS NZ :NH3+ -163:sc=-0.00486 (180deg=-0.0974) USER MOD Set 2.2: A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -160:sc= -0.0812 (180deg=-0.583) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.293 X(o=-0.29,f=-0.31) USER MOD Single : A 8 THR OG1 : rot 180:sc= -1.01 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 102:sc= 1.28 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0642 X(o=-0.064,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -1.01 K(o=-1,f=-3.7) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 7.084 -0.311 -0.334 1.00 52.10 N ATOM 2 CA MET A 1 5.884 0.478 -0.081 1.00 54.13 C ATOM 3 C MET A 1 5.779 1.639 -1.066 1.00 33.44 C ATOM 4 O MET A 1 6.748 2.363 -1.294 1.00 21.53 O ATOM 5 CB MET A 1 5.890 1.010 1.353 1.00 34.32 C ATOM 6 CG MET A 1 5.991 -0.082 2.406 1.00 72.43 C ATOM 7 SD MET A 1 4.505 -1.101 2.495 1.00 5.41 S ATOM 8 CE MET A 1 3.870 -0.632 4.103 1.00 51.13 C ATOM 0 H1 MET A 1 6.976 -1.254 0.092 1.00 52.10 H new ATOM 0 H2 MET A 1 7.226 -0.408 -1.360 1.00 52.10 H new ATOM 0 H3 MET A 1 7.908 0.166 0.085 1.00 52.10 H new ATOM 0 HA MET A 1 5.018 -0.170 -0.217 1.00 54.13 H new ATOM 0 HB2 MET A 1 6.727 1.698 1.473 1.00 34.32 H new ATOM 0 HB3 MET A 1 4.979 1.584 1.523 1.00 34.32 H new ATOM 0 HG2 MET A 1 6.849 -0.716 2.185 1.00 72.43 H new ATOM 0 HG3 MET A 1 6.174 0.373 3.379 1.00 72.43 H new ATOM 0 HE1 MET A 1 2.949 -1.179 4.304 1.00 51.13 H new ATOM 0 HE2 MET A 1 4.608 -0.869 4.869 1.00 51.13 H new ATOM 0 HE3 MET A 1 3.666 0.439 4.115 1.00 51.13 H new ATOM 18 N LYS A 2 4.596 1.810 -1.647 1.00 3.40 N ATOM 19 CA LYS A 2 4.364 2.883 -2.606 1.00 55.44 C ATOM 20 C LYS A 2 5.330 2.781 -3.782 1.00 75.34 C ATOM 21 O LYS A 2 6.235 3.603 -3.929 1.00 34.53 O ATOM 22 CB LYS A 2 4.515 4.246 -1.926 1.00 32.32 C ATOM 23 CG LYS A 2 3.622 4.420 -0.709 1.00 43.32 C ATOM 24 CD LYS A 2 4.146 5.507 0.215 1.00 33.10 C ATOM 25 CE LYS A 2 4.625 4.930 1.538 1.00 25.11 C ATOM 26 NZ LYS A 2 3.492 4.627 2.455 1.00 74.34 N ATOM 0 H LYS A 2 3.784 1.219 -1.470 1.00 3.40 H new ATOM 0 HA LYS A 2 3.347 2.783 -2.984 1.00 55.44 H new ATOM 0 HB2 LYS A 2 5.554 4.380 -1.626 1.00 32.32 H new ATOM 0 HB3 LYS A 2 4.288 5.030 -2.648 1.00 32.32 H new ATOM 0 HG2 LYS A 2 2.611 4.671 -1.031 1.00 43.32 H new ATOM 0 HG3 LYS A 2 3.559 3.478 -0.165 1.00 43.32 H new ATOM 0 HD2 LYS A 2 4.966 6.035 -0.271 1.00 33.10 H new ATOM 0 HD3 LYS A 2 3.360 6.239 0.399 1.00 33.10 H new ATOM 0 HE2 LYS A 2 5.195 4.020 1.352 1.00 25.11 H new ATOM 0 HE3 LYS A 2 5.302 5.637 2.018 1.00 25.11 H new ATOM 0 HZ1 LYS A 2 3.861 4.236 3.345 1.00 74.34 H new ATOM 0 HZ2 LYS A 2 2.963 5.500 2.654 1.00 74.34 H new ATOM 0 HZ3 LYS A 2 2.859 3.933 2.008 1.00 74.34 H new ATOM 40 N PHE A 3 5.130 1.768 -4.619 1.00 65.31 N ATOM 41 CA PHE A 3 5.984 1.558 -5.783 1.00 11.32 C ATOM 42 C PHE A 3 5.953 2.773 -6.705 1.00 44.43 C ATOM 43 O PHE A 3 5.114 3.662 -6.554 1.00 24.30 O ATOM 44 CB PHE A 3 5.540 0.311 -6.549 1.00 61.44 C ATOM 45 CG PHE A 3 6.084 -0.968 -5.979 1.00 72.22 C ATOM 46 CD1 PHE A 3 6.825 -1.834 -6.768 1.00 13.25 C ATOM 47 CD2 PHE A 3 5.854 -1.305 -4.655 1.00 55.20 C ATOM 48 CE1 PHE A 3 7.327 -3.011 -6.246 1.00 31.31 C ATOM 49 CE2 PHE A 3 6.353 -2.481 -4.128 1.00 4.52 C ATOM 50 CZ PHE A 3 7.090 -3.335 -4.924 1.00 71.45 C ATOM 0 H PHE A 3 4.384 1.080 -4.513 1.00 65.31 H new ATOM 0 HA PHE A 3 7.006 1.415 -5.432 1.00 11.32 H new ATOM 0 HB2 PHE A 3 4.451 0.264 -6.551 1.00 61.44 H new ATOM 0 HB3 PHE A 3 5.857 0.400 -7.588 1.00 61.44 H new ATOM 0 HD1 PHE A 3 7.012 -1.586 -7.802 1.00 13.25 H new ATOM 0 HD2 PHE A 3 5.278 -0.641 -4.028 1.00 55.20 H new ATOM 0 HE1 PHE A 3 7.904 -3.677 -6.871 1.00 31.31 H new ATOM 0 HE2 PHE A 3 6.167 -2.732 -3.094 1.00 4.52 H new ATOM 0 HZ PHE A 3 7.481 -4.255 -4.514 1.00 71.45 H new ATOM 60 N LYS A 4 6.875 2.806 -7.662 1.00 21.22 N ATOM 61 CA LYS A 4 6.955 3.910 -8.610 1.00 45.15 C ATOM 62 C LYS A 4 6.655 3.433 -10.028 1.00 22.23 C ATOM 63 O LYS A 4 6.179 4.200 -10.864 1.00 54.41 O ATOM 64 CB LYS A 4 8.344 4.552 -8.561 1.00 13.33 C ATOM 65 CG LYS A 4 8.809 4.887 -7.154 1.00 52.31 C ATOM 66 CD LYS A 4 9.754 3.828 -6.612 1.00 42.23 C ATOM 67 CE LYS A 4 10.348 4.243 -5.275 1.00 31.33 C ATOM 68 NZ LYS A 4 11.243 3.192 -4.716 1.00 11.13 N ATOM 0 H LYS A 4 7.578 2.080 -7.801 1.00 21.22 H new ATOM 0 HA LYS A 4 6.208 4.652 -8.329 1.00 45.15 H new ATOM 0 HB2 LYS A 4 9.064 3.876 -9.022 1.00 13.33 H new ATOM 0 HB3 LYS A 4 8.335 5.464 -9.159 1.00 13.33 H new ATOM 0 HG2 LYS A 4 9.309 5.855 -7.156 1.00 52.31 H new ATOM 0 HG3 LYS A 4 7.945 4.976 -6.496 1.00 52.31 H new ATOM 0 HD2 LYS A 4 9.218 2.886 -6.497 1.00 42.23 H new ATOM 0 HD3 LYS A 4 10.556 3.653 -7.329 1.00 42.23 H new ATOM 0 HE2 LYS A 4 10.909 5.170 -5.399 1.00 31.33 H new ATOM 0 HE3 LYS A 4 9.544 4.449 -4.568 1.00 31.33 H new ATOM 0 HZ1 LYS A 4 11.628 3.513 -3.805 1.00 11.13 H new ATOM 0 HZ2 LYS A 4 10.702 2.315 -4.574 1.00 11.13 H new ATOM 0 HZ3 LYS A 4 12.025 3.013 -5.378 1.00 11.13 H new ATOM 82 N PHE A 5 6.935 2.161 -10.291 1.00 25.44 N ATOM 83 CA PHE A 5 6.695 1.581 -11.607 1.00 33.01 C ATOM 84 C PHE A 5 5.289 0.993 -11.694 1.00 1.54 C ATOM 85 O PHE A 5 4.660 1.016 -12.750 1.00 55.32 O ATOM 86 CB PHE A 5 7.732 0.497 -11.908 1.00 1.31 C ATOM 87 CG PHE A 5 9.139 1.019 -11.985 1.00 35.31 C ATOM 88 CD1 PHE A 5 10.022 0.824 -10.935 1.00 40.35 C ATOM 89 CD2 PHE A 5 9.577 1.704 -13.107 1.00 30.33 C ATOM 90 CE1 PHE A 5 11.317 1.302 -11.003 1.00 41.52 C ATOM 91 CE2 PHE A 5 10.871 2.184 -13.180 1.00 71.33 C ATOM 92 CZ PHE A 5 11.742 1.984 -12.127 1.00 13.01 C ATOM 0 H PHE A 5 7.329 1.512 -9.610 1.00 25.44 H new ATOM 0 HA PHE A 5 6.785 2.375 -12.348 1.00 33.01 H new ATOM 0 HB2 PHE A 5 7.679 -0.270 -11.135 1.00 1.31 H new ATOM 0 HB3 PHE A 5 7.479 0.016 -12.853 1.00 1.31 H new ATOM 0 HD1 PHE A 5 9.695 0.293 -10.054 1.00 40.35 H new ATOM 0 HD2 PHE A 5 8.900 1.865 -13.933 1.00 30.33 H new ATOM 0 HE1 PHE A 5 11.996 1.143 -10.178 1.00 41.52 H new ATOM 0 HE2 PHE A 5 11.201 2.715 -14.060 1.00 71.33 H new ATOM 0 HZ PHE A 5 12.753 2.360 -12.182 1.00 13.01 H new ATOM 102 N ASN A 6 4.804 0.467 -10.574 1.00 2.04 N ATOM 103 CA ASN A 6 3.474 -0.128 -10.522 1.00 73.04 C ATOM 104 C ASN A 6 2.426 0.835 -11.072 1.00 34.12 C ATOM 105 O ASN A 6 2.642 2.044 -11.158 1.00 33.04 O ATOM 106 CB ASN A 6 3.121 -0.517 -9.085 1.00 64.22 C ATOM 107 CG ASN A 6 3.349 -1.992 -8.813 1.00 41.42 C ATOM 108 OD1 ASN A 6 2.420 -2.721 -8.466 1.00 51.04 O ATOM 109 ND2 ASN A 6 4.590 -2.437 -8.969 1.00 63.24 N ATOM 0 H ASN A 6 5.312 0.441 -9.690 1.00 2.04 H new ATOM 0 HA ASN A 6 3.480 -1.024 -11.142 1.00 73.04 H new ATOM 0 HB2 ASN A 6 3.721 0.074 -8.393 1.00 64.22 H new ATOM 0 HB3 ASN A 6 2.077 -0.272 -8.891 1.00 64.22 H new ATOM 0 HD21 ASN A 6 4.804 -3.420 -8.800 1.00 63.24 H new ATOM 0 HD22 ASN A 6 5.329 -1.796 -9.258 1.00 63.24 H new ATOM 116 N PRO A 7 1.262 0.288 -11.453 1.00 14.13 N ATOM 117 CA PRO A 7 0.156 1.080 -11.999 1.00 40.52 C ATOM 118 C PRO A 7 -0.495 1.971 -10.946 1.00 44.45 C ATOM 119 O PRO A 7 -0.965 3.068 -11.250 1.00 51.13 O ATOM 120 CB PRO A 7 -0.833 0.019 -12.487 1.00 55.54 C ATOM 121 CG PRO A 7 -0.543 -1.181 -11.655 1.00 21.14 C ATOM 122 CD PRO A 7 0.935 -1.146 -11.379 1.00 11.24 C ATOM 0 HA PRO A 7 0.491 1.762 -12.780 1.00 40.52 H new ATOM 0 HB2 PRO A 7 -1.864 0.350 -12.359 1.00 55.54 H new ATOM 0 HB3 PRO A 7 -0.696 -0.192 -13.548 1.00 55.54 H new ATOM 0 HG2 PRO A 7 -1.114 -1.160 -10.727 1.00 21.14 H new ATOM 0 HG3 PRO A 7 -0.821 -2.096 -12.179 1.00 21.14 H new ATOM 0 HD2 PRO A 7 1.171 -1.562 -10.399 1.00 11.24 H new ATOM 0 HD3 PRO A 7 1.495 -1.724 -12.114 1.00 11.24 H new ATOM 130 N THR A 8 -0.518 1.494 -9.706 1.00 20.30 N ATOM 131 CA THR A 8 -1.111 2.246 -8.608 1.00 54.42 C ATOM 132 C THR A 8 -0.431 3.600 -8.438 1.00 62.24 C ATOM 133 O THR A 8 -0.987 4.514 -7.831 1.00 32.51 O ATOM 134 CB THR A 8 -1.022 1.469 -7.281 1.00 42.42 C ATOM 135 OG1 THR A 8 -1.926 2.030 -6.323 1.00 54.21 O ATOM 136 CG2 THR A 8 0.395 1.503 -6.729 1.00 1.42 C ATOM 0 H THR A 8 -0.132 0.589 -9.437 1.00 20.30 H new ATOM 0 HA THR A 8 -2.160 2.399 -8.861 1.00 54.42 H new ATOM 0 HB THR A 8 -1.296 0.432 -7.474 1.00 42.42 H new ATOM 0 HG1 THR A 8 -1.864 1.529 -5.483 1.00 54.21 H new ATOM 0 HG21 THR A 8 0.434 0.948 -5.792 1.00 1.42 H new ATOM 0 HG22 THR A 8 1.077 1.049 -7.448 1.00 1.42 H new ATOM 0 HG23 THR A 8 0.691 2.537 -6.551 1.00 1.42 H new ATOM 144 N GLY A 9 0.777 3.722 -8.980 1.00 63.12 N ATOM 145 CA GLY A 9 1.514 4.968 -8.878 1.00 13.21 C ATOM 146 C GLY A 9 0.697 6.163 -9.330 1.00 23.25 C ATOM 147 O GLY A 9 0.736 7.224 -8.705 1.00 64.33 O ATOM 0 H GLY A 9 1.258 2.980 -9.488 1.00 63.12 H new ATOM 0 HA2 GLY A 9 1.829 5.117 -7.845 1.00 13.21 H new ATOM 0 HA3 GLY A 9 2.419 4.902 -9.481 1.00 13.21 H new ATOM 151 N THR A 10 -0.045 5.993 -10.420 1.00 24.24 N ATOM 152 CA THR A 10 -0.872 7.066 -10.956 1.00 44.13 C ATOM 153 C THR A 10 -2.129 7.264 -10.117 1.00 62.42 C ATOM 154 O THR A 10 -2.440 8.380 -9.702 1.00 52.33 O ATOM 155 CB THR A 10 -1.280 6.785 -12.415 1.00 33.24 C ATOM 156 OG1 THR A 10 -0.114 6.569 -13.217 1.00 73.51 O ATOM 157 CG2 THR A 10 -2.086 7.943 -12.984 1.00 33.33 C ATOM 0 H THR A 10 -0.090 5.122 -10.949 1.00 24.24 H new ATOM 0 HA THR A 10 -0.271 7.975 -10.923 1.00 44.13 H new ATOM 0 HB THR A 10 -1.901 5.889 -12.429 1.00 33.24 H new ATOM 0 HG1 THR A 10 -0.382 6.389 -14.142 1.00 73.51 H new ATOM 0 HG21 THR A 10 -2.363 7.722 -14.015 1.00 33.33 H new ATOM 0 HG22 THR A 10 -2.988 8.086 -12.389 1.00 33.33 H new ATOM 0 HG23 THR A 10 -1.486 8.852 -12.957 1.00 33.33 H new ATOM 165 N ILE A 11 -2.847 6.173 -9.870 1.00 50.34 N ATOM 166 CA ILE A 11 -4.070 6.228 -9.079 1.00 23.43 C ATOM 167 C ILE A 11 -3.818 6.877 -7.722 1.00 40.54 C ATOM 168 O ILE A 11 -4.481 7.847 -7.354 1.00 3.40 O ATOM 169 CB ILE A 11 -4.662 4.823 -8.860 1.00 63.32 C ATOM 170 CG1 ILE A 11 -5.008 4.177 -10.203 1.00 54.03 C ATOM 171 CG2 ILE A 11 -5.893 4.899 -7.970 1.00 1.43 C ATOM 172 CD1 ILE A 11 -4.004 3.139 -10.652 1.00 21.22 C ATOM 0 H ILE A 11 -2.603 5.241 -10.206 1.00 50.34 H new ATOM 0 HA ILE A 11 -4.783 6.831 -9.642 1.00 23.43 H new ATOM 0 HB ILE A 11 -3.916 4.204 -8.362 1.00 63.32 H new ATOM 0 HG12 ILE A 11 -5.991 3.712 -10.130 1.00 54.03 H new ATOM 0 HG13 ILE A 11 -5.079 4.955 -10.963 1.00 54.03 H new ATOM 0 HG21 ILE A 11 -6.299 3.898 -7.825 1.00 1.43 H new ATOM 0 HG22 ILE A 11 -5.618 5.323 -7.004 1.00 1.43 H new ATOM 0 HG23 ILE A 11 -6.645 5.531 -8.442 1.00 1.43 H new ATOM 0 HD11 ILE A 11 -4.314 2.724 -11.611 1.00 21.22 H new ATOM 0 HD12 ILE A 11 -3.023 3.603 -10.757 1.00 21.22 H new ATOM 0 HD13 ILE A 11 -3.950 2.341 -9.912 1.00 21.22 H new ATOM 184 N VAL A 12 -2.854 6.337 -6.983 1.00 51.42 N ATOM 185 CA VAL A 12 -2.512 6.866 -5.668 1.00 42.23 C ATOM 186 C VAL A 12 -2.208 8.358 -5.738 1.00 42.52 C ATOM 187 O VAL A 12 -2.448 9.098 -4.783 1.00 61.15 O ATOM 188 CB VAL A 12 -1.297 6.134 -5.067 1.00 75.45 C ATOM 189 CG1 VAL A 12 -0.882 6.777 -3.754 1.00 2.45 C ATOM 190 CG2 VAL A 12 -1.609 4.658 -4.872 1.00 72.54 C ATOM 0 H VAL A 12 -2.296 5.534 -7.273 1.00 51.42 H new ATOM 0 HA VAL A 12 -3.378 6.704 -5.027 1.00 42.23 H new ATOM 0 HB VAL A 12 -0.463 6.217 -5.764 1.00 75.45 H new ATOM 0 HG11 VAL A 12 -0.022 6.246 -3.345 1.00 2.45 H new ATOM 0 HG12 VAL A 12 -0.616 7.820 -3.928 1.00 2.45 H new ATOM 0 HG13 VAL A 12 -1.710 6.727 -3.047 1.00 2.45 H new ATOM 0 HG21 VAL A 12 -0.740 4.156 -4.447 1.00 72.54 H new ATOM 0 HG22 VAL A 12 -2.457 4.552 -4.195 1.00 72.54 H new ATOM 0 HG23 VAL A 12 -1.854 4.208 -5.834 1.00 72.54 H new ATOM 200 N LYS A 13 -1.678 8.796 -6.875 1.00 52.15 N ATOM 201 CA LYS A 13 -1.342 10.201 -7.073 1.00 11.12 C ATOM 202 C LYS A 13 -2.595 11.027 -7.347 1.00 61.22 C ATOM 203 O LYS A 13 -2.687 12.187 -6.946 1.00 44.31 O ATOM 204 CB LYS A 13 -0.355 10.353 -8.232 1.00 25.41 C ATOM 205 CG LYS A 13 -0.932 11.085 -9.431 1.00 4.11 C ATOM 206 CD LYS A 13 0.085 11.204 -10.554 1.00 71.31 C ATOM 207 CE LYS A 13 0.776 12.558 -10.540 1.00 0.54 C ATOM 208 NZ LYS A 13 -0.130 13.648 -10.996 1.00 51.44 N ATOM 0 H LYS A 13 -1.472 8.197 -7.674 1.00 52.15 H new ATOM 0 HA LYS A 13 -0.878 10.569 -6.158 1.00 11.12 H new ATOM 0 HB2 LYS A 13 0.526 10.889 -7.880 1.00 25.41 H new ATOM 0 HB3 LYS A 13 -0.022 9.364 -8.547 1.00 25.41 H new ATOM 0 HG2 LYS A 13 -1.814 10.555 -9.792 1.00 4.11 H new ATOM 0 HG3 LYS A 13 -1.259 12.080 -9.128 1.00 4.11 H new ATOM 0 HD2 LYS A 13 0.829 10.414 -10.457 1.00 71.31 H new ATOM 0 HD3 LYS A 13 -0.412 11.058 -11.513 1.00 71.31 H new ATOM 0 HE2 LYS A 13 1.127 12.776 -9.531 1.00 0.54 H new ATOM 0 HE3 LYS A 13 1.655 12.524 -11.183 1.00 0.54 H new ATOM 0 HZ1 LYS A 13 0.433 14.485 -11.248 1.00 51.44 H new ATOM 0 HZ2 LYS A 13 -0.666 13.328 -11.828 1.00 51.44 H new ATOM 0 HZ3 LYS A 13 -0.791 13.893 -10.231 1.00 51.44 H new ATOM 222 N LYS A 14 -3.559 10.421 -8.032 1.00 50.01 N ATOM 223 CA LYS A 14 -4.808 11.099 -8.358 1.00 73.51 C ATOM 224 C LYS A 14 -5.731 11.151 -7.145 1.00 35.00 C ATOM 225 O LYS A 14 -6.267 12.207 -6.804 1.00 63.15 O ATOM 226 CB LYS A 14 -5.511 10.387 -9.517 1.00 1.14 C ATOM 227 CG LYS A 14 -4.742 10.450 -10.825 1.00 52.10 C ATOM 228 CD LYS A 14 -4.423 11.883 -11.216 1.00 11.42 C ATOM 229 CE LYS A 14 -3.747 11.953 -12.576 1.00 64.23 C ATOM 230 NZ LYS A 14 -3.308 13.337 -12.908 1.00 21.33 N ATOM 0 H LYS A 14 -3.499 9.461 -8.372 1.00 50.01 H new ATOM 0 HA LYS A 14 -4.571 12.120 -8.657 1.00 73.51 H new ATOM 0 HB2 LYS A 14 -5.670 9.343 -9.248 1.00 1.14 H new ATOM 0 HB3 LYS A 14 -6.495 10.832 -9.662 1.00 1.14 H new ATOM 0 HG2 LYS A 14 -3.816 9.883 -10.731 1.00 52.10 H new ATOM 0 HG3 LYS A 14 -5.326 9.978 -11.615 1.00 52.10 H new ATOM 0 HD2 LYS A 14 -5.342 12.469 -11.235 1.00 11.42 H new ATOM 0 HD3 LYS A 14 -3.775 12.331 -10.463 1.00 11.42 H new ATOM 0 HE2 LYS A 14 -2.885 11.286 -12.587 1.00 64.23 H new ATOM 0 HE3 LYS A 14 -4.436 11.597 -13.342 1.00 64.23 H new ATOM 0 HZ1 LYS A 14 -2.852 13.342 -13.843 1.00 21.33 H new ATOM 0 HZ2 LYS A 14 -4.134 13.969 -12.922 1.00 21.33 H new ATOM 0 HZ3 LYS A 14 -2.631 13.668 -12.191 1.00 21.33 H new ATOM 244 N LEU A 15 -5.913 10.006 -6.496 1.00 1.45 N ATOM 245 CA LEU A 15 -6.770 9.922 -5.318 1.00 55.34 C ATOM 246 C LEU A 15 -6.316 10.903 -4.242 1.00 50.23 C ATOM 247 O LEU A 15 -7.130 11.430 -3.483 1.00 23.25 O ATOM 248 CB LEU A 15 -6.766 8.498 -4.761 1.00 33.12 C ATOM 249 CG LEU A 15 -7.744 7.519 -5.412 1.00 51.20 C ATOM 250 CD1 LEU A 15 -9.148 7.723 -4.863 1.00 62.34 C ATOM 251 CD2 LEU A 15 -7.732 7.681 -6.925 1.00 73.11 C ATOM 0 H LEU A 15 -5.479 9.123 -6.765 1.00 1.45 H new ATOM 0 HA LEU A 15 -7.784 10.185 -5.618 1.00 55.34 H new ATOM 0 HB2 LEU A 15 -5.759 8.094 -4.860 1.00 33.12 H new ATOM 0 HB3 LEU A 15 -6.987 8.546 -3.695 1.00 33.12 H new ATOM 0 HG LEU A 15 -7.427 6.504 -5.173 1.00 51.20 H new ATOM 0 HD11 LEU A 15 -9.830 7.018 -5.338 1.00 62.34 H new ATOM 0 HD12 LEU A 15 -9.145 7.556 -3.786 1.00 62.34 H new ATOM 0 HD13 LEU A 15 -9.476 8.741 -5.072 1.00 62.34 H new ATOM 0 HD21 LEU A 15 -8.434 6.977 -7.372 1.00 73.11 H new ATOM 0 HD22 LEU A 15 -8.025 8.698 -7.184 1.00 73.11 H new ATOM 0 HD23 LEU A 15 -6.729 7.484 -7.304 1.00 73.11 H new ATOM 263 N THR A 16 -5.010 11.147 -4.184 1.00 33.41 N ATOM 264 CA THR A 16 -4.447 12.065 -3.202 1.00 72.12 C ATOM 265 C THR A 16 -4.741 13.514 -3.573 1.00 14.02 C ATOM 266 O THR A 16 -4.850 14.376 -2.702 1.00 2.53 O ATOM 267 CB THR A 16 -2.924 11.880 -3.069 1.00 42.11 C ATOM 268 OG1 THR A 16 -2.628 10.546 -2.641 1.00 43.10 O ATOM 269 CG2 THR A 16 -2.342 12.877 -2.078 1.00 73.00 C ATOM 0 H THR A 16 -4.323 10.721 -4.806 1.00 33.41 H new ATOM 0 HA THR A 16 -4.918 11.834 -2.247 1.00 72.12 H new ATOM 0 HB THR A 16 -2.472 12.056 -4.045 1.00 42.11 H new ATOM 0 HG1 THR A 16 -2.334 10.014 -3.409 1.00 43.10 H new ATOM 0 HG21 THR A 16 -1.265 12.727 -2.001 1.00 73.00 H new ATOM 0 HG22 THR A 16 -2.543 13.892 -2.422 1.00 73.00 H new ATOM 0 HG23 THR A 16 -2.800 12.728 -1.100 1.00 73.00 H new ATOM 277 N GLN A 17 -4.870 13.774 -4.870 1.00 30.12 N ATOM 278 CA GLN A 17 -5.152 15.120 -5.354 1.00 60.15 C ATOM 279 C GLN A 17 -6.407 15.683 -4.697 1.00 14.41 C ATOM 280 O GLN A 17 -6.567 16.899 -4.580 1.00 70.43 O ATOM 281 CB GLN A 17 -5.318 15.113 -6.875 1.00 63.11 C ATOM 282 CG GLN A 17 -4.973 16.441 -7.531 1.00 33.53 C ATOM 283 CD GLN A 17 -4.049 16.281 -8.722 1.00 32.21 C ATOM 284 OE1 GLN A 17 -2.826 16.309 -8.582 1.00 12.24 O ATOM 285 NE2 GLN A 17 -4.630 16.112 -9.904 1.00 34.52 N ATOM 0 H GLN A 17 -4.784 13.071 -5.604 1.00 30.12 H new ATOM 0 HA GLN A 17 -4.309 15.758 -5.090 1.00 60.15 H new ATOM 0 HB2 GLN A 17 -4.685 14.333 -7.298 1.00 63.11 H new ATOM 0 HB3 GLN A 17 -6.348 14.854 -7.119 1.00 63.11 H new ATOM 0 HG2 GLN A 17 -5.891 16.933 -7.852 1.00 33.53 H new ATOM 0 HG3 GLN A 17 -4.502 17.094 -6.796 1.00 33.53 H new ATOM 0 HE21 GLN A 17 -5.647 16.095 -9.974 1.00 34.52 H new ATOM 0 HE22 GLN A 17 -4.059 15.999 -10.742 1.00 34.52 H new ATOM 294 N TYR A 18 -7.296 14.793 -4.269 1.00 45.03 N ATOM 295 CA TYR A 18 -8.538 15.202 -3.626 1.00 35.31 C ATOM 296 C TYR A 18 -8.397 15.185 -2.107 1.00 22.21 C ATOM 297 O TYR A 18 -9.071 15.935 -1.402 1.00 3.00 O ATOM 298 CB TYR A 18 -9.684 14.283 -4.053 1.00 33.34 C ATOM 299 CG TYR A 18 -9.954 14.302 -5.540 1.00 61.23 C ATOM 300 CD1 TYR A 18 -9.107 13.649 -6.428 1.00 10.31 C ATOM 301 CD2 TYR A 18 -11.055 14.973 -6.058 1.00 64.24 C ATOM 302 CE1 TYR A 18 -9.349 13.665 -7.788 1.00 22.50 C ATOM 303 CE2 TYR A 18 -11.305 14.992 -7.417 1.00 0.12 C ATOM 304 CZ TYR A 18 -10.449 14.337 -8.277 1.00 73.24 C ATOM 305 OH TYR A 18 -10.694 14.355 -9.631 1.00 75.14 O ATOM 0 H TYR A 18 -7.179 13.784 -4.356 1.00 45.03 H new ATOM 0 HA TYR A 18 -8.761 16.221 -3.940 1.00 35.31 H new ATOM 0 HB2 TYR A 18 -9.453 13.263 -3.747 1.00 33.34 H new ATOM 0 HB3 TYR A 18 -10.591 14.577 -3.524 1.00 33.34 H new ATOM 0 HD1 TYR A 18 -8.245 13.120 -6.048 1.00 10.31 H new ATOM 0 HD2 TYR A 18 -11.727 15.488 -5.387 1.00 64.24 H new ATOM 0 HE1 TYR A 18 -8.680 13.154 -8.465 1.00 22.50 H new ATOM 0 HE2 TYR A 18 -12.166 15.517 -7.803 1.00 0.12 H new ATOM 0 HH TYR A 18 -11.508 14.870 -9.809 1.00 75.14 H new ATOM 315 N GLU A 19 -7.514 14.323 -1.611 1.00 13.10 N ATOM 316 CA GLU A 19 -7.284 14.208 -0.176 1.00 23.22 C ATOM 317 C GLU A 19 -6.505 15.411 0.349 1.00 71.05 C ATOM 318 O GLU A 19 -6.758 15.894 1.453 1.00 62.41 O ATOM 319 CB GLU A 19 -6.523 12.918 0.139 1.00 34.12 C ATOM 320 CG GLU A 19 -7.266 11.658 -0.272 1.00 33.33 C ATOM 321 CD GLU A 19 -8.428 11.339 0.649 1.00 12.11 C ATOM 322 OE1 GLU A 19 -9.578 11.663 0.286 1.00 53.31 O ATOM 323 OE2 GLU A 19 -8.188 10.766 1.732 1.00 2.22 O ATOM 0 H GLU A 19 -6.947 13.695 -2.181 1.00 13.10 H new ATOM 0 HA GLU A 19 -8.254 14.180 0.320 1.00 23.22 H new ATOM 0 HB2 GLU A 19 -5.558 12.942 -0.367 1.00 34.12 H new ATOM 0 HB3 GLU A 19 -6.320 12.878 1.209 1.00 34.12 H new ATOM 0 HG2 GLU A 19 -7.636 11.775 -1.291 1.00 33.33 H new ATOM 0 HG3 GLU A 19 -6.572 10.818 -0.280 1.00 33.33 H new ATOM 330 N ILE A 20 -5.558 15.889 -0.451 1.00 3.20 N ATOM 331 CA ILE A 20 -4.743 17.035 -0.068 1.00 43.44 C ATOM 332 C ILE A 20 -5.615 18.222 0.328 1.00 24.14 C ATOM 333 O ILE A 20 -5.243 19.017 1.191 1.00 52.10 O ATOM 334 CB ILE A 20 -3.802 17.463 -1.210 1.00 43.30 C ATOM 335 CG1 ILE A 20 -2.891 16.301 -1.612 1.00 51.42 C ATOM 336 CG2 ILE A 20 -2.976 18.670 -0.791 1.00 43.33 C ATOM 337 CD1 ILE A 20 -2.651 16.210 -3.103 1.00 22.11 C ATOM 0 H ILE A 20 -5.336 15.501 -1.368 1.00 3.20 H new ATOM 0 HA ILE A 20 -4.145 16.725 0.789 1.00 43.44 H new ATOM 0 HB ILE A 20 -4.406 17.742 -2.073 1.00 43.30 H new ATOM 0 HG12 ILE A 20 -1.933 16.408 -1.104 1.00 51.42 H new ATOM 0 HG13 ILE A 20 -3.333 15.367 -1.265 1.00 51.42 H new ATOM 0 HG21 ILE A 20 -2.316 18.961 -1.608 1.00 43.33 H new ATOM 0 HG22 ILE A 20 -3.641 19.499 -0.549 1.00 43.33 H new ATOM 0 HG23 ILE A 20 -2.379 18.416 0.085 1.00 43.33 H new ATOM 0 HD11 ILE A 20 -1.997 15.364 -3.315 1.00 22.11 H new ATOM 0 HD12 ILE A 20 -3.602 16.071 -3.617 1.00 22.11 H new ATOM 0 HD13 ILE A 20 -2.180 17.129 -3.453 1.00 22.11 H new ATOM 349 N ALA A 21 -6.777 18.334 -0.306 1.00 61.53 N ATOM 350 CA ALA A 21 -7.704 19.420 -0.017 1.00 41.50 C ATOM 351 C ALA A 21 -7.974 19.528 1.480 1.00 41.01 C ATOM 352 O ALA A 21 -7.965 20.622 2.045 1.00 72.14 O ATOM 353 CB ALA A 21 -9.007 19.219 -0.777 1.00 44.51 C ATOM 0 H ALA A 21 -7.099 17.685 -1.024 1.00 61.53 H new ATOM 0 HA ALA A 21 -7.245 20.353 -0.345 1.00 41.50 H new ATOM 0 HB1 ALA A 21 -9.690 20.038 -0.551 1.00 44.51 H new ATOM 0 HB2 ALA A 21 -8.804 19.200 -1.848 1.00 44.51 H new ATOM 0 HB3 ALA A 21 -9.461 18.275 -0.477 1.00 44.51 H new ATOM 359 N TRP A 22 -8.214 18.387 2.116 1.00 1.42 N ATOM 360 CA TRP A 22 -8.487 18.354 3.549 1.00 53.35 C ATOM 361 C TRP A 22 -7.408 19.099 4.326 1.00 24.42 C ATOM 362 O TRP A 22 -7.706 19.870 5.238 1.00 50.30 O ATOM 363 CB TRP A 22 -8.580 16.908 4.038 1.00 70.04 C ATOM 364 CG TRP A 22 -8.749 16.793 5.522 1.00 31.33 C ATOM 365 CD1 TRP A 22 -7.761 16.827 6.465 1.00 73.22 C ATOM 366 CD2 TRP A 22 -9.980 16.623 6.234 1.00 23.21 C ATOM 367 NE1 TRP A 22 -8.304 16.688 7.720 1.00 42.24 N ATOM 368 CE2 TRP A 22 -9.663 16.562 7.605 1.00 0.43 C ATOM 369 CE3 TRP A 22 -11.318 16.518 5.847 1.00 53.01 C ATOM 370 CZ2 TRP A 22 -10.637 16.401 8.587 1.00 24.34 C ATOM 371 CZ3 TRP A 22 -12.283 16.357 6.823 1.00 53.22 C ATOM 372 CH2 TRP A 22 -11.939 16.301 8.180 1.00 70.41 C ATOM 0 H TRP A 22 -8.225 17.473 1.663 1.00 1.42 H new ATOM 0 HA TRP A 22 -9.441 18.851 3.724 1.00 53.35 H new ATOM 0 HB2 TRP A 22 -9.420 16.419 3.545 1.00 70.04 H new ATOM 0 HB3 TRP A 22 -7.679 16.372 3.740 1.00 70.04 H new ATOM 0 HD1 TRP A 22 -6.708 16.946 6.255 1.00 73.22 H new ATOM 0 HE1 TRP A 22 -7.780 16.680 8.595 1.00 42.24 H new ATOM 0 HE3 TRP A 22 -11.593 16.562 4.804 1.00 53.01 H new ATOM 0 HZ2 TRP A 22 -10.374 16.357 9.633 1.00 24.34 H new ATOM 0 HZ3 TRP A 22 -13.320 16.273 6.535 1.00 53.22 H new ATOM 0 HH2 TRP A 22 -12.717 16.176 8.919 1.00 70.41 H new ATOM 383 N PHE A 23 -6.152 18.863 3.960 1.00 20.24 N ATOM 384 CA PHE A 23 -5.027 19.511 4.625 1.00 14.00 C ATOM 385 C PHE A 23 -4.890 20.961 4.171 1.00 44.24 C ATOM 386 O PHE A 23 -4.421 21.818 4.921 1.00 35.42 O ATOM 387 CB PHE A 23 -3.731 18.750 4.340 1.00 72.14 C ATOM 388 CG PHE A 23 -2.492 19.561 4.589 1.00 11.33 C ATOM 389 CD1 PHE A 23 -1.999 19.719 5.874 1.00 25.13 C ATOM 390 CD2 PHE A 23 -1.821 20.167 3.539 1.00 74.10 C ATOM 391 CE1 PHE A 23 -0.858 20.465 6.108 1.00 73.34 C ATOM 392 CE2 PHE A 23 -0.681 20.913 3.766 1.00 4.41 C ATOM 393 CZ PHE A 23 -0.199 21.064 5.052 1.00 72.50 C ATOM 0 H PHE A 23 -5.888 18.228 3.207 1.00 20.24 H new ATOM 0 HA PHE A 23 -5.216 19.501 5.698 1.00 14.00 H new ATOM 0 HB2 PHE A 23 -3.701 17.855 4.961 1.00 72.14 H new ATOM 0 HB3 PHE A 23 -3.735 18.417 3.302 1.00 72.14 H new ATOM 0 HD1 PHE A 23 -2.512 19.254 6.703 1.00 25.13 H new ATOM 0 HD2 PHE A 23 -2.194 20.055 2.532 1.00 74.10 H new ATOM 0 HE1 PHE A 23 -0.483 20.579 7.114 1.00 73.34 H new ATOM 0 HE2 PHE A 23 -0.166 21.378 2.938 1.00 4.41 H new ATOM 0 HZ PHE A 23 0.691 21.649 5.231 1.00 72.50 H new ATOM 403 N LYS A 24 -5.300 21.229 2.936 1.00 51.43 N ATOM 404 CA LYS A 24 -5.224 22.575 2.379 1.00 71.21 C ATOM 405 C LYS A 24 -6.078 23.547 3.186 1.00 33.15 C ATOM 406 O LYS A 24 -5.774 24.736 3.266 1.00 11.23 O ATOM 407 CB LYS A 24 -5.680 22.571 0.918 1.00 20.11 C ATOM 408 CG LYS A 24 -5.615 23.937 0.257 1.00 60.10 C ATOM 409 CD LYS A 24 -4.272 24.167 -0.416 1.00 53.30 C ATOM 410 CE LYS A 24 -4.065 25.635 -0.759 1.00 74.54 C ATOM 411 NZ LYS A 24 -4.933 26.067 -1.890 1.00 45.20 N ATOM 0 H LYS A 24 -5.689 20.532 2.301 1.00 51.43 H new ATOM 0 HA LYS A 24 -4.186 22.903 2.429 1.00 71.21 H new ATOM 0 HB2 LYS A 24 -5.060 21.874 0.354 1.00 20.11 H new ATOM 0 HB3 LYS A 24 -6.704 22.200 0.867 1.00 20.11 H new ATOM 0 HG2 LYS A 24 -6.412 24.023 -0.481 1.00 60.10 H new ATOM 0 HG3 LYS A 24 -5.786 24.712 1.004 1.00 60.10 H new ATOM 0 HD2 LYS A 24 -3.471 23.830 0.242 1.00 53.30 H new ATOM 0 HD3 LYS A 24 -4.212 23.568 -1.325 1.00 53.30 H new ATOM 0 HE2 LYS A 24 -4.279 26.247 0.117 1.00 74.54 H new ATOM 0 HE3 LYS A 24 -3.020 25.804 -1.018 1.00 74.54 H new ATOM 0 HZ1 LYS A 24 -4.904 27.103 -1.974 1.00 45.20 H new ATOM 0 HZ2 LYS A 24 -4.591 25.639 -2.774 1.00 45.20 H new ATOM 0 HZ3 LYS A 24 -5.911 25.761 -1.713 1.00 45.20 H new ATOM 425 N ASN A 25 -7.148 23.032 3.785 1.00 64.24 N ATOM 426 CA ASN A 25 -8.045 23.855 4.587 1.00 32.11 C ATOM 427 C ASN A 25 -7.462 24.102 5.975 1.00 21.41 C ATOM 428 O ASN A 25 -7.958 24.938 6.730 1.00 53.11 O ATOM 429 CB ASN A 25 -9.414 23.183 4.709 1.00 14.20 C ATOM 430 CG ASN A 25 -10.128 23.078 3.375 1.00 64.32 C ATOM 431 OD1 ASN A 25 -10.430 24.087 2.739 1.00 52.33 O ATOM 432 ND2 ASN A 25 -10.400 21.851 2.945 1.00 43.10 N ATOM 0 H ASN A 25 -7.414 22.049 3.730 1.00 64.24 H new ATOM 0 HA ASN A 25 -8.162 24.816 4.086 1.00 32.11 H new ATOM 0 HB2 ASN A 25 -9.290 22.186 5.131 1.00 14.20 H new ATOM 0 HB3 ASN A 25 -10.033 23.749 5.405 1.00 14.20 H new ATOM 0 HD21 ASN A 25 -10.878 21.717 2.054 1.00 43.10 H new ATOM 0 HD22 ASN A 25 -10.131 21.043 3.506 1.00 43.10 H new ATOM 439 N LYS A 26 -6.404 23.368 6.305 1.00 14.13 N ATOM 440 CA LYS A 26 -5.751 23.507 7.601 1.00 4.12 C ATOM 441 C LYS A 26 -4.589 24.493 7.522 1.00 73.12 C ATOM 442 O LYS A 26 -4.276 25.178 8.496 1.00 42.02 O ATOM 443 CB LYS A 26 -5.247 22.147 8.090 1.00 44.32 C ATOM 444 CG LYS A 26 -6.256 21.026 7.914 1.00 23.33 C ATOM 445 CD LYS A 26 -7.478 21.233 8.793 1.00 52.14 C ATOM 446 CE LYS A 26 -8.579 20.238 8.459 1.00 13.03 C ATOM 447 NZ LYS A 26 -9.914 20.714 8.917 1.00 20.45 N ATOM 0 H LYS A 26 -5.981 22.671 5.692 1.00 14.13 H new ATOM 0 HA LYS A 26 -6.484 23.892 8.310 1.00 4.12 H new ATOM 0 HB2 LYS A 26 -4.335 21.892 7.551 1.00 44.32 H new ATOM 0 HB3 LYS A 26 -4.983 22.225 9.145 1.00 44.32 H new ATOM 0 HG2 LYS A 26 -6.563 20.972 6.869 1.00 23.33 H new ATOM 0 HG3 LYS A 26 -5.788 20.072 8.158 1.00 23.33 H new ATOM 0 HD2 LYS A 26 -7.196 21.127 9.841 1.00 52.14 H new ATOM 0 HD3 LYS A 26 -7.852 22.249 8.664 1.00 52.14 H new ATOM 0 HE2 LYS A 26 -8.603 20.071 7.382 1.00 13.03 H new ATOM 0 HE3 LYS A 26 -8.356 19.279 8.926 1.00 13.03 H new ATOM 0 HZ1 LYS A 26 -10.637 20.008 8.671 1.00 20.45 H new ATOM 0 HZ2 LYS A 26 -9.899 20.850 9.948 1.00 20.45 H new ATOM 0 HZ3 LYS A 26 -10.139 21.617 8.452 1.00 20.45 H new ATOM 461 N HIS A 27 -3.955 24.561 6.355 1.00 32.34 N ATOM 462 CA HIS A 27 -2.830 25.465 6.149 1.00 65.03 C ATOM 463 C HIS A 27 -2.895 26.106 4.766 1.00 43.41 C ATOM 464 O HIS A 27 -2.724 27.316 4.623 1.00 13.43 O ATOM 465 CB HIS A 27 -1.508 24.714 6.314 1.00 41.04 C ATOM 466 CG HIS A 27 -1.387 23.994 7.621 1.00 11.25 C ATOM 467 ND1 HIS A 27 -1.948 22.756 7.854 1.00 51.22 N ATOM 468 CD2 HIS A 27 -0.763 24.345 8.770 1.00 34.45 C ATOM 469 CE1 HIS A 27 -1.676 22.377 9.090 1.00 71.14 C ATOM 470 NE2 HIS A 27 -0.958 23.323 9.667 1.00 22.03 N ATOM 0 H HIS A 27 -4.201 24.001 5.539 1.00 32.34 H new ATOM 0 HA HIS A 27 -2.887 26.254 6.899 1.00 65.03 H new ATOM 0 HB2 HIS A 27 -1.404 23.995 5.502 1.00 41.04 H new ATOM 0 HB3 HIS A 27 -0.684 25.421 6.221 1.00 41.04 H new ATOM 0 HD2 HIS A 27 -0.214 25.258 8.948 1.00 34.45 H new ATOM 0 HE1 HIS A 27 -1.988 21.451 9.550 1.00 71.14 H new ATOM 0 HE2 HIS A 27 -0.605 23.299 10.624 1.00 22.03 H new ATOM 478 N GLY A 28 -3.142 25.286 3.749 1.00 20.01 N ATOM 479 CA GLY A 28 -3.224 25.791 2.391 1.00 12.43 C ATOM 480 C GLY A 28 -1.940 25.579 1.615 1.00 42.12 C ATOM 481 O GLY A 28 -1.629 26.338 0.697 1.00 45.23 O ATOM 0 H GLY A 28 -3.287 24.281 3.841 1.00 20.01 H new ATOM 0 HA2 GLY A 28 -4.045 25.296 1.872 1.00 12.43 H new ATOM 0 HA3 GLY A 28 -3.458 26.855 2.416 1.00 12.43 H new ATOM 485 N TYR A 29 -1.191 24.546 1.984 1.00 32.11 N ATOM 486 CA TYR A 29 0.069 24.238 1.318 1.00 1.54 C ATOM 487 C TYR A 29 0.087 22.795 0.826 1.00 60.41 C ATOM 488 O TYR A 29 -0.922 22.092 0.891 1.00 22.21 O ATOM 489 CB TYR A 29 1.244 24.480 2.268 1.00 72.30 C ATOM 490 CG TYR A 29 1.592 25.941 2.442 1.00 73.13 C ATOM 491 CD1 TYR A 29 0.740 26.802 3.123 1.00 31.41 C ATOM 492 CD2 TYR A 29 2.771 26.461 1.924 1.00 64.12 C ATOM 493 CE1 TYR A 29 1.053 28.138 3.284 1.00 62.52 C ATOM 494 CE2 TYR A 29 3.093 27.795 2.081 1.00 65.00 C ATOM 495 CZ TYR A 29 2.231 28.629 2.761 1.00 2.34 C ATOM 496 OH TYR A 29 2.548 29.959 2.919 1.00 52.22 O ATOM 0 H TYR A 29 -1.435 23.907 2.741 1.00 32.11 H new ATOM 0 HA TYR A 29 0.166 24.897 0.455 1.00 1.54 H new ATOM 0 HB2 TYR A 29 1.006 24.053 3.242 1.00 72.30 H new ATOM 0 HB3 TYR A 29 2.119 23.949 1.893 1.00 72.30 H new ATOM 0 HD1 TYR A 29 -0.183 26.420 3.534 1.00 31.41 H new ATOM 0 HD2 TYR A 29 3.448 25.811 1.389 1.00 64.12 H new ATOM 0 HE1 TYR A 29 0.380 28.794 3.816 1.00 62.52 H new ATOM 0 HE2 TYR A 29 4.015 28.183 1.673 1.00 65.00 H new ATOM 0 HH TYR A 29 3.411 30.142 2.493 1.00 52.22 H new ATOM 506 N TYR A 30 1.241 22.359 0.334 1.00 62.14 N ATOM 507 CA TYR A 30 1.392 21.000 -0.172 1.00 61.31 C ATOM 508 C TYR A 30 2.803 20.478 0.080 1.00 23.03 C ATOM 509 O TYR A 30 3.007 19.459 0.741 1.00 45.31 O ATOM 510 CB TYR A 30 1.079 20.952 -1.669 1.00 12.24 C ATOM 511 CG TYR A 30 -0.034 21.888 -2.084 1.00 63.13 C ATOM 512 CD1 TYR A 30 0.218 23.232 -2.331 1.00 4.14 C ATOM 513 CD2 TYR A 30 -1.337 21.429 -2.230 1.00 22.50 C ATOM 514 CE1 TYR A 30 -0.795 24.091 -2.710 1.00 40.00 C ATOM 515 CE2 TYR A 30 -2.356 22.280 -2.610 1.00 60.24 C ATOM 516 CZ TYR A 30 -2.080 23.610 -2.849 1.00 52.10 C ATOM 517 OH TYR A 30 -3.093 24.462 -3.227 1.00 30.42 O ATOM 0 H TYR A 30 2.086 22.927 0.275 1.00 62.14 H new ATOM 0 HA TYR A 30 0.687 20.362 0.361 1.00 61.31 H new ATOM 0 HB2 TYR A 30 1.980 21.202 -2.229 1.00 12.24 H new ATOM 0 HB3 TYR A 30 0.806 19.933 -1.942 1.00 12.24 H new ATOM 0 HD1 TYR A 30 1.224 23.612 -2.225 1.00 4.14 H new ATOM 0 HD2 TYR A 30 -1.557 20.388 -2.043 1.00 22.50 H new ATOM 0 HE1 TYR A 30 -0.582 25.133 -2.896 1.00 40.00 H new ATOM 0 HE2 TYR A 30 -3.363 21.906 -2.719 1.00 60.24 H new ATOM 0 HH TYR A 30 -3.872 23.939 -3.510 1.00 30.42 H new ATOM 527 N PRO A 31 3.802 21.193 -0.458 1.00 4.22 N ATOM 528 CA PRO A 31 5.213 20.823 -0.304 1.00 55.42 C ATOM 529 C PRO A 31 5.711 21.019 1.124 1.00 72.44 C ATOM 530 O PRO A 31 4.919 21.218 2.045 1.00 24.12 O ATOM 531 CB PRO A 31 5.935 21.778 -1.258 1.00 24.10 C ATOM 532 CG PRO A 31 5.032 22.957 -1.371 1.00 75.32 C ATOM 533 CD PRO A 31 3.632 22.418 -1.257 1.00 42.20 C ATOM 0 HA PRO A 31 5.385 19.769 -0.522 1.00 55.42 H new ATOM 0 HB2 PRO A 31 6.912 22.064 -0.868 1.00 24.10 H new ATOM 0 HB3 PRO A 31 6.103 21.314 -2.230 1.00 24.10 H new ATOM 0 HG2 PRO A 31 5.236 23.682 -0.583 1.00 75.32 H new ATOM 0 HG3 PRO A 31 5.177 23.470 -2.322 1.00 75.32 H new ATOM 0 HD2 PRO A 31 2.967 23.128 -0.767 1.00 42.20 H new ATOM 0 HD3 PRO A 31 3.203 22.203 -2.236 1.00 42.20 H new ATOM 541 N TRP A 32 7.026 20.960 1.299 1.00 11.32 N ATOM 542 CA TRP A 32 7.629 21.131 2.616 1.00 3.31 C ATOM 543 C TRP A 32 7.771 22.609 2.962 1.00 44.41 C ATOM 544 O TRP A 32 8.321 22.961 4.005 1.00 43.11 O ATOM 545 CB TRP A 32 8.998 20.449 2.665 1.00 14.52 C ATOM 546 CG TRP A 32 10.101 21.292 2.101 1.00 64.54 C ATOM 547 CD1 TRP A 32 10.968 22.082 2.799 1.00 4.34 C ATOM 548 CD2 TRP A 32 10.455 21.428 0.720 1.00 71.31 C ATOM 549 NE1 TRP A 32 11.839 22.702 1.936 1.00 25.01 N ATOM 550 CE2 TRP A 32 11.546 22.316 0.655 1.00 40.31 C ATOM 551 CE3 TRP A 32 9.957 20.884 -0.467 1.00 45.24 C ATOM 552 CZ2 TRP A 32 12.145 22.672 -0.551 1.00 13.55 C ATOM 553 CZ3 TRP A 32 10.553 21.239 -1.663 1.00 74.11 C ATOM 554 CH2 TRP A 32 11.637 22.125 -1.698 1.00 2.44 C ATOM 0 H TRP A 32 7.695 20.795 0.547 1.00 11.32 H new ATOM 0 HA TRP A 32 6.973 20.666 3.352 1.00 3.31 H new ATOM 0 HB2 TRP A 32 9.234 20.198 3.699 1.00 14.52 H new ATOM 0 HB3 TRP A 32 8.949 19.511 2.113 1.00 14.52 H new ATOM 0 HD1 TRP A 32 10.969 22.202 3.872 1.00 4.34 H new ATOM 0 HE1 TRP A 32 12.583 23.345 2.206 1.00 25.01 H new ATOM 0 HE3 TRP A 32 9.122 20.199 -0.450 1.00 45.24 H new ATOM 0 HZ2 TRP A 32 12.981 23.355 -0.580 1.00 13.55 H new ATOM 0 HZ3 TRP A 32 10.176 20.826 -2.587 1.00 74.11 H new ATOM 0 HH2 TRP A 32 12.081 22.382 -2.649 1.00 2.44 H new ATOM 565 N GLU A 33 7.272 23.470 2.080 1.00 31.12 N ATOM 566 CA GLU A 33 7.345 24.910 2.294 1.00 11.51 C ATOM 567 C GLU A 33 6.157 25.399 3.117 1.00 14.15 C ATOM 568 O GLU A 33 5.517 26.393 2.773 1.00 15.12 O ATOM 569 CB GLU A 33 7.387 25.646 0.953 1.00 2.11 C ATOM 570 CG GLU A 33 8.373 25.049 -0.038 1.00 14.34 C ATOM 571 CD GLU A 33 8.279 25.688 -1.410 1.00 22.12 C ATOM 572 OE1 GLU A 33 8.939 26.726 -1.626 1.00 54.24 O ATOM 573 OE2 GLU A 33 7.547 25.150 -2.267 1.00 2.15 O ATOM 0 H GLU A 33 6.813 23.195 1.211 1.00 31.12 H new ATOM 0 HA GLU A 33 8.260 25.123 2.846 1.00 11.51 H new ATOM 0 HB2 GLU A 33 6.390 25.637 0.512 1.00 2.11 H new ATOM 0 HB3 GLU A 33 7.648 26.690 1.129 1.00 2.11 H new ATOM 0 HG2 GLU A 33 9.386 25.169 0.346 1.00 14.34 H new ATOM 0 HG3 GLU A 33 8.190 23.978 -0.127 1.00 14.34 H new ATOM 580 N ILE A 34 5.868 24.693 4.205 1.00 10.14 N ATOM 581 CA ILE A 34 4.758 25.055 5.078 1.00 73.31 C ATOM 582 C ILE A 34 5.235 25.902 6.253 1.00 61.43 C ATOM 583 O ILE A 34 6.226 25.589 6.913 1.00 1.41 O ATOM 584 CB ILE A 34 4.037 23.806 5.619 1.00 22.22 C ATOM 585 CG1 ILE A 34 3.537 22.938 4.463 1.00 71.41 C ATOM 586 CG2 ILE A 34 2.882 24.211 6.523 1.00 62.31 C ATOM 587 CD1 ILE A 34 3.511 21.460 4.784 1.00 31.32 C ATOM 0 H ILE A 34 6.387 23.867 4.503 1.00 10.14 H new ATOM 0 HA ILE A 34 4.060 25.636 4.475 1.00 73.31 H new ATOM 0 HB ILE A 34 4.745 23.222 6.207 1.00 22.22 H new ATOM 0 HG12 ILE A 34 2.533 23.259 4.186 1.00 71.41 H new ATOM 0 HG13 ILE A 34 4.175 23.102 3.594 1.00 71.41 H new ATOM 0 HG21 ILE A 34 2.382 23.318 6.897 1.00 62.31 H new ATOM 0 HG22 ILE A 34 3.264 24.792 7.363 1.00 62.31 H new ATOM 0 HG23 ILE A 34 2.171 24.814 5.958 1.00 62.31 H new ATOM 0 HD11 ILE A 34 3.146 20.906 3.919 1.00 31.32 H new ATOM 0 HD12 ILE A 34 4.518 21.124 5.032 1.00 31.32 H new ATOM 0 HD13 ILE A 34 2.850 21.284 5.633 1.00 31.32 H new ATOM 599 N PRO A 35 4.513 27.000 6.523 1.00 63.55 N ATOM 600 CA PRO A 35 4.843 27.913 7.620 1.00 14.34 C ATOM 601 C PRO A 35 4.588 27.291 8.989 1.00 63.41 C ATOM 602 O PRO A 35 4.301 26.098 9.095 1.00 5.11 O ATOM 603 CB PRO A 35 3.902 29.099 7.389 1.00 23.23 C ATOM 604 CG PRO A 35 2.751 28.528 6.636 1.00 34.34 C ATOM 605 CD PRO A 35 3.320 27.433 5.777 1.00 52.12 C ATOM 0 HA PRO A 35 5.899 28.182 7.622 1.00 14.34 H new ATOM 0 HB2 PRO A 35 3.579 29.538 8.333 1.00 23.23 H new ATOM 0 HB3 PRO A 35 4.393 29.890 6.822 1.00 23.23 H new ATOM 0 HG2 PRO A 35 1.995 28.137 7.317 1.00 34.34 H new ATOM 0 HG3 PRO A 35 2.267 29.291 6.026 1.00 34.34 H new ATOM 0 HD2 PRO A 35 2.610 26.616 5.645 1.00 52.12 H new ATOM 0 HD3 PRO A 35 3.578 27.796 4.782 1.00 52.12 H new ATOM 613 N ARG A 36 4.695 28.105 10.034 1.00 51.24 N ATOM 614 CA ARG A 36 4.477 27.633 11.396 1.00 40.33 C ATOM 615 C ARG A 36 4.054 28.781 12.308 1.00 41.33 C ATOM 616 O ARG A 36 4.085 29.947 11.910 1.00 21.43 O ATOM 617 CB ARG A 36 5.747 26.977 11.940 1.00 61.20 C ATOM 618 CG ARG A 36 6.999 27.817 11.744 1.00 33.34 C ATOM 619 CD ARG A 36 7.963 27.161 10.768 1.00 31.34 C ATOM 620 NE ARG A 36 8.523 25.922 11.302 1.00 43.02 N ATOM 621 CZ ARG A 36 9.373 25.152 10.632 1.00 23.31 C ATOM 622 NH1 ARG A 36 9.759 25.491 9.410 1.00 42.31 N ATOM 623 NH2 ARG A 36 9.840 24.039 11.185 1.00 14.31 N ATOM 0 H ARG A 36 4.931 29.095 9.963 1.00 51.24 H new ATOM 0 HA ARG A 36 3.675 26.895 11.374 1.00 40.33 H new ATOM 0 HB2 ARG A 36 5.616 26.778 13.004 1.00 61.20 H new ATOM 0 HB3 ARG A 36 5.886 26.013 11.450 1.00 61.20 H new ATOM 0 HG2 ARG A 36 6.722 28.804 11.375 1.00 33.34 H new ATOM 0 HG3 ARG A 36 7.494 27.963 12.704 1.00 33.34 H new ATOM 0 HD2 ARG A 36 7.445 26.951 9.832 1.00 31.34 H new ATOM 0 HD3 ARG A 36 8.772 27.854 10.536 1.00 31.34 H new ATOM 0 HE ARG A 36 8.246 25.632 12.240 1.00 43.02 H new ATOM 0 HH11 ARG A 36 9.403 26.345 8.981 1.00 42.31 H new ATOM 0 HH12 ARG A 36 10.412 24.897 8.898 1.00 42.31 H new ATOM 0 HH21 ARG A 36 9.546 23.774 12.125 1.00 14.31 H new ATOM 0 HH22 ARG A 36 10.493 23.448 10.670 1.00 14.31 H new ATOM 637 N CYS A 37 3.659 28.444 13.530 1.00 23.23 N ATOM 638 CA CYS A 37 3.229 29.446 14.499 1.00 54.15 C ATOM 639 C CYS A 37 4.301 29.673 15.559 1.00 14.05 C ATOM 640 O CYS A 37 4.057 30.329 16.571 1.00 1.44 O ATOM 641 CB CYS A 37 1.920 29.015 15.162 1.00 21.14 C ATOM 642 SG CYS A 37 0.434 29.536 14.273 1.00 65.21 S ATOM 0 H CYS A 37 3.627 27.484 13.874 1.00 23.23 H new ATOM 0 HA CYS A 37 3.067 30.384 13.968 1.00 54.15 H new ATOM 0 HB2 CYS A 37 1.913 27.929 15.254 1.00 21.14 H new ATOM 0 HB3 CYS A 37 1.887 29.421 16.173 1.00 21.14 H new ATOM 0 HG CYS A 37 -0.621 29.122 14.911 1.00 65.21 H new TER 648 CYS A 37