USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 148:sc= 0.459 (180deg=0.0863) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -160:sc=0.000538 USER MOD Single : A 23 LYS NZ :NH3+ -162:sc= 0.914 (180deg=0.69) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -156:sc= -0.862 (180deg=-2.39!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.944 X(o=-0.94,f=-0.94) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.136 F(o=-1.4,f=-0.14) USER MOD Single : A 40 TYR OH : rot -157:sc= 0.597 USER MOD Single : A 41 SER OG : rot 180:sc= -0.119 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -15.419 -3.472 8.081 1.00 0.00 N ATOM 2 CA MET A 1 -16.755 -3.761 7.566 1.00 0.00 C ATOM 3 C MET A 1 -17.815 -3.171 8.472 1.00 0.00 C ATOM 4 O MET A 1 -18.686 -3.865 9.010 1.00 0.00 O ATOM 5 CB MET A 1 -16.932 -5.295 7.395 1.00 0.00 C ATOM 6 CG MET A 1 -16.202 -5.917 6.184 1.00 0.00 C ATOM 7 SD MET A 1 -15.666 -7.591 6.575 1.00 0.00 S ATOM 8 CE MET A 1 -14.523 -7.827 5.206 1.00 0.00 C ATOM 0 H1 MET A 1 -14.706 -3.884 7.447 1.00 0.00 H new ATOM 0 H2 MET A 1 -15.282 -2.442 8.133 1.00 0.00 H new ATOM 0 H3 MET A 1 -15.317 -3.883 9.031 1.00 0.00 H new ATOM 0 HA MET A 1 -16.872 -3.296 6.587 1.00 0.00 H new ATOM 0 HB2 MET A 1 -16.580 -5.787 8.302 1.00 0.00 H new ATOM 0 HB3 MET A 1 -17.996 -5.513 7.307 1.00 0.00 H new ATOM 0 HG2 MET A 1 -16.865 -5.932 5.319 1.00 0.00 H new ATOM 0 HG3 MET A 1 -15.341 -5.305 5.915 1.00 0.00 H new ATOM 0 HE1 MET A 1 -14.079 -8.820 5.270 1.00 0.00 H new ATOM 0 HE2 MET A 1 -15.060 -7.730 4.263 1.00 0.00 H new ATOM 0 HE3 MET A 1 -13.736 -7.074 5.255 1.00 0.00 H new ATOM 20 N LYS A 2 -17.779 -1.862 8.622 1.00 0.00 N ATOM 21 CA LYS A 2 -18.588 -1.114 9.582 1.00 0.00 C ATOM 22 C LYS A 2 -17.921 0.219 9.878 1.00 0.00 C ATOM 23 O LYS A 2 -18.556 1.256 10.102 1.00 0.00 O ATOM 24 CB LYS A 2 -18.797 -1.918 10.894 1.00 0.00 C ATOM 25 CG LYS A 2 -20.239 -2.464 11.057 1.00 0.00 C ATOM 26 CD LYS A 2 -20.490 -3.252 12.345 1.00 0.00 C ATOM 27 CE LYS A 2 -21.390 -2.429 13.276 1.00 0.00 C ATOM 28 NZ LYS A 2 -21.161 -2.842 14.672 1.00 0.00 N ATOM 0 H LYS A 2 -17.169 -1.264 8.064 1.00 0.00 H new ATOM 0 HA LYS A 2 -19.571 -0.939 9.144 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -18.096 -2.752 10.916 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -18.560 -1.279 11.745 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -20.935 -1.626 11.020 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -20.467 -3.106 10.206 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -20.962 -4.207 12.114 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -19.544 -3.475 12.839 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -21.176 -1.366 13.160 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -22.437 -2.574 13.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -21.771 -2.284 15.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -21.386 -3.852 14.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -20.164 -2.681 14.923 1.00 0.00 H new ATOM 42 N LEU A 3 -16.600 0.202 9.848 1.00 0.00 N ATOM 43 CA LEU A 3 -15.787 1.416 9.915 1.00 0.00 C ATOM 44 C LEU A 3 -15.557 1.961 8.522 1.00 0.00 C ATOM 45 O LEU A 3 -16.424 1.841 7.637 1.00 0.00 O ATOM 46 CB LEU A 3 -14.453 1.122 10.659 1.00 0.00 C ATOM 47 CG LEU A 3 -14.452 0.008 11.742 1.00 0.00 C ATOM 48 CD1 LEU A 3 -13.023 -0.502 11.978 1.00 0.00 C ATOM 49 CD2 LEU A 3 -15.061 0.476 13.074 1.00 0.00 C ATOM 0 H LEU A 3 -16.053 -0.656 9.776 1.00 0.00 H new ATOM 0 HA LEU A 3 -16.315 2.182 10.483 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -13.704 0.861 9.911 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -14.123 2.047 11.131 1.00 0.00 H new ATOM 0 HG LEU A 3 -15.078 -0.800 11.363 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.036 -1.282 12.739 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.624 -0.908 11.049 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.393 0.322 12.314 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.034 -0.342 13.794 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.487 1.318 13.461 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -16.094 0.784 12.913 1.00 0.00 H new ATOM 61 N LEU A 4 -14.421 2.591 8.295 1.00 0.00 N ATOM 62 CA LEU A 4 -14.023 2.998 6.950 1.00 0.00 C ATOM 63 C LEU A 4 -13.080 1.986 6.338 1.00 0.00 C ATOM 64 O LEU A 4 -11.943 1.801 6.790 1.00 0.00 O ATOM 65 CB LEU A 4 -13.383 4.415 6.965 1.00 0.00 C ATOM 66 CG LEU A 4 -13.655 5.348 5.754 1.00 0.00 C ATOM 67 CD1 LEU A 4 -12.982 4.786 4.495 1.00 0.00 C ATOM 68 CD2 LEU A 4 -15.156 5.556 5.492 1.00 0.00 C ATOM 0 H LEU A 4 -13.751 2.836 9.024 1.00 0.00 H new ATOM 0 HA LEU A 4 -14.920 3.041 6.332 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -13.725 4.927 7.865 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.304 4.294 7.058 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.231 6.321 6.001 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -13.179 5.447 3.651 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.907 4.716 4.658 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -13.382 3.795 4.280 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -15.288 6.216 4.635 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -15.626 4.595 5.285 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -15.620 6.005 6.370 1.00 0.00 H new ATOM 80 N SER A 5 -13.533 1.327 5.289 1.00 0.00 N ATOM 81 CA SER A 5 -12.719 0.344 4.578 1.00 0.00 C ATOM 82 C SER A 5 -12.792 0.562 3.085 1.00 0.00 C ATOM 83 O SER A 5 -11.815 0.964 2.438 1.00 0.00 O ATOM 84 CB SER A 5 -13.131 -1.099 4.962 1.00 0.00 C ATOM 85 OG SER A 5 -12.301 -2.094 4.354 1.00 0.00 O ATOM 0 H SER A 5 -14.469 1.452 4.903 1.00 0.00 H new ATOM 0 HA SER A 5 -11.681 0.480 4.880 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.087 -1.208 6.046 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.167 -1.267 4.667 1.00 0.00 H new ATOM 0 HG SER A 5 -12.602 -2.985 4.630 1.00 0.00 H new ATOM 91 N SER A 6 -13.944 0.274 2.507 1.00 0.00 N ATOM 92 CA SER A 6 -14.159 0.476 1.075 1.00 0.00 C ATOM 93 C SER A 6 -13.382 -0.541 0.272 1.00 0.00 C ATOM 94 O SER A 6 -13.096 -1.654 0.743 1.00 0.00 O ATOM 95 CB SER A 6 -13.813 1.933 0.675 1.00 0.00 C ATOM 96 OG SER A 6 -14.973 2.755 0.504 1.00 0.00 O ATOM 0 H SER A 6 -14.751 -0.102 3.004 1.00 0.00 H new ATOM 0 HA SER A 6 -15.214 0.322 0.848 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.173 2.372 1.440 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.241 1.923 -0.253 1.00 0.00 H new ATOM 0 HG SER A 6 -14.697 3.662 0.254 1.00 0.00 H new ATOM 102 N ILE A 7 -13.036 -0.202 -0.954 1.00 0.00 N ATOM 103 CA ILE A 7 -12.145 -1.033 -1.767 1.00 0.00 C ATOM 104 C ILE A 7 -10.966 -0.208 -2.233 1.00 0.00 C ATOM 105 O ILE A 7 -11.002 0.403 -3.319 1.00 0.00 O ATOM 106 CB ILE A 7 -12.921 -1.733 -2.966 1.00 0.00 C ATOM 107 CG1 ILE A 7 -13.473 -3.161 -2.638 1.00 0.00 C ATOM 108 CG2 ILE A 7 -12.089 -1.848 -4.282 1.00 0.00 C ATOM 109 CD1 ILE A 7 -12.569 -4.340 -3.052 1.00 0.00 C ATOM 0 H ILE A 7 -13.356 0.647 -1.419 1.00 0.00 H new ATOM 0 HA ILE A 7 -11.761 -1.848 -1.153 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.757 -1.050 -3.117 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -13.651 -3.224 -1.564 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -14.439 -3.278 -3.129 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.689 -2.336 -5.050 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.806 -0.852 -4.622 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.191 -2.436 -4.094 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -13.048 -5.280 -2.778 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.409 -4.315 -4.130 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.609 -4.260 -2.541 1.00 0.00 H new ATOM 121 N GLU A 8 -9.928 -0.107 -1.421 1.00 0.00 N ATOM 122 CA GLU A 8 -8.684 0.534 -1.855 1.00 0.00 C ATOM 123 C GLU A 8 -7.595 0.479 -0.812 1.00 0.00 C ATOM 124 O GLU A 8 -7.015 1.515 -0.427 1.00 0.00 O ATOM 125 CB GLU A 8 -9.021 2.009 -2.233 1.00 0.00 C ATOM 126 CG GLU A 8 -8.800 2.453 -3.716 1.00 0.00 C ATOM 127 CD GLU A 8 -7.701 3.476 -4.014 1.00 0.00 C ATOM 128 OE1 GLU A 8 -6.645 3.368 -3.640 1.00 0.00 O ATOM 129 OE2 GLU A 8 -8.122 4.527 -4.772 1.00 0.00 O ATOM 0 H GLU A 8 -9.914 -0.456 -0.463 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.288 -0.009 -2.713 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.067 2.188 -1.983 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.425 2.662 -1.596 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.589 1.559 -4.302 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.741 2.861 -4.084 1.00 0.00 H new ATOM 136 N GLN A 9 -7.300 -0.702 -0.306 1.00 0.00 N ATOM 137 CA GLN A 9 -6.114 -0.894 0.531 1.00 0.00 C ATOM 138 C GLN A 9 -4.872 -0.633 -0.295 1.00 0.00 C ATOM 139 O GLN A 9 -4.640 -1.267 -1.333 1.00 0.00 O ATOM 140 CB GLN A 9 -6.080 -2.318 1.123 1.00 0.00 C ATOM 141 CG GLN A 9 -4.745 -3.119 0.924 1.00 0.00 C ATOM 142 CD GLN A 9 -4.624 -4.532 1.508 1.00 0.00 C ATOM 143 OE1 GLN A 9 -4.853 -5.520 0.829 1.00 0.00 O ATOM 144 NE2 GLN A 9 -4.295 -4.692 2.765 1.00 0.00 N ATOM 0 H GLN A 9 -7.857 -1.544 -0.454 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.151 -0.191 1.363 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.283 -2.250 2.192 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.894 -2.893 0.680 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.563 -3.191 -0.148 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.938 -2.520 1.345 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.100 -3.879 3.349 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.234 -5.630 3.161 1.00 0.00 H new ATOM 153 N ALA A 10 -4.078 0.318 0.148 1.00 0.00 N ATOM 154 CA ALA A 10 -2.934 0.790 -0.630 1.00 0.00 C ATOM 155 C ALA A 10 -1.854 1.282 0.308 1.00 0.00 C ATOM 156 O ALA A 10 -2.124 1.697 1.445 1.00 0.00 O ATOM 157 CB ALA A 10 -3.416 1.881 -1.601 1.00 0.00 C ATOM 0 H ALA A 10 -4.198 0.786 1.046 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.501 -0.017 -1.221 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.573 2.243 -2.189 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.172 1.466 -2.268 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.846 2.708 -1.035 1.00 0.00 H new ATOM 163 N CYS A 11 -0.617 1.216 -0.135 1.00 0.00 N ATOM 164 CA CYS A 11 0.537 1.494 0.717 1.00 0.00 C ATOM 165 C CYS A 11 0.649 2.970 1.018 1.00 0.00 C ATOM 166 O CYS A 11 -0.180 3.784 0.577 1.00 0.00 O ATOM 167 CB CYS A 11 1.776 0.895 0.011 1.00 0.00 C ATOM 168 SG CYS A 11 2.072 1.709 -1.571 1.00 0.00 S ATOM 0 H CYS A 11 -0.375 0.969 -1.094 1.00 0.00 H new ATOM 0 HA CYS A 11 0.437 1.028 1.697 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.652 1.004 0.650 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.628 -0.173 -0.147 1.00 0.00 H new ATOM 173 N ASP A 12 1.637 3.352 1.804 1.00 0.00 N ATOM 174 CA ASP A 12 1.846 4.755 2.158 1.00 0.00 C ATOM 175 C ASP A 12 2.124 5.588 0.926 1.00 0.00 C ATOM 176 O ASP A 12 1.756 6.766 0.844 1.00 0.00 O ATOM 177 CB ASP A 12 2.977 4.889 3.210 1.00 0.00 C ATOM 178 CG ASP A 12 3.461 6.315 3.517 1.00 0.00 C ATOM 179 OD1 ASP A 12 2.719 7.286 3.504 1.00 0.00 O ATOM 180 OD2 ASP A 12 4.694 6.372 3.759 1.00 0.00 O ATOM 0 H ASP A 12 2.315 2.711 2.215 1.00 0.00 H new ATOM 0 HA ASP A 12 0.930 5.139 2.607 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.633 4.438 4.141 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.831 4.304 2.869 1.00 0.00 H new ATOM 185 N ILE A 13 2.817 5.002 -0.030 1.00 0.00 N ATOM 186 CA ILE A 13 3.276 5.715 -1.218 1.00 0.00 C ATOM 187 C ILE A 13 2.188 5.971 -2.233 1.00 0.00 C ATOM 188 O ILE A 13 2.314 6.865 -3.083 1.00 0.00 O ATOM 189 CB ILE A 13 4.466 4.920 -1.913 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.846 5.083 -1.203 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.645 5.279 -3.420 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.280 6.548 -1.000 1.00 0.00 C ATOM 0 H ILE A 13 3.081 4.017 -0.010 1.00 0.00 H new ATOM 0 HA ILE A 13 3.618 6.689 -0.867 1.00 0.00 H new ATOM 0 HB ILE A 13 4.153 3.880 -1.820 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.803 4.590 -0.232 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.607 4.568 -1.789 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.472 4.703 -3.835 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.729 5.042 -3.962 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.859 6.343 -3.518 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.248 6.575 -0.500 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.358 7.042 -1.969 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.541 7.065 -0.387 1.00 0.00 H new ATOM 204 N CYS A 14 1.181 5.120 -2.277 1.00 0.00 N ATOM 205 CA CYS A 14 0.072 5.275 -3.213 1.00 0.00 C ATOM 206 C CYS A 14 -0.907 6.308 -2.695 1.00 0.00 C ATOM 207 O CYS A 14 -1.539 7.066 -3.442 1.00 0.00 O ATOM 208 CB CYS A 14 -0.550 3.893 -3.487 1.00 0.00 C ATOM 209 SG CYS A 14 0.446 3.024 -4.746 1.00 0.00 S ATOM 0 H CYS A 14 1.104 4.304 -1.670 1.00 0.00 H new ATOM 0 HA CYS A 14 0.418 5.658 -4.173 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.586 3.309 -2.568 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.577 4.006 -3.833 1.00 0.00 H new ATOM 214 N ARG A 15 -1.085 6.337 -1.387 1.00 0.00 N ATOM 215 CA ARG A 15 -1.812 7.426 -0.736 1.00 0.00 C ATOM 216 C ARG A 15 -1.244 8.770 -1.125 1.00 0.00 C ATOM 217 O ARG A 15 -1.900 9.616 -1.759 1.00 0.00 O ATOM 218 CB ARG A 15 -1.786 7.198 0.802 1.00 0.00 C ATOM 219 CG ARG A 15 -1.004 8.241 1.640 1.00 0.00 C ATOM 220 CD ARG A 15 -0.806 7.793 3.097 1.00 0.00 C ATOM 221 NE ARG A 15 -2.066 8.040 3.842 1.00 0.00 N ATOM 222 CZ ARG A 15 -2.765 7.124 4.499 1.00 0.00 C ATOM 223 NH1 ARG A 15 -2.436 5.869 4.581 1.00 0.00 N ATOM 224 NH2 ARG A 15 -3.838 7.510 5.095 1.00 0.00 N ATOM 0 H ARG A 15 -0.738 5.621 -0.749 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.850 7.428 -1.070 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.815 7.173 1.161 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.357 6.214 0.994 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.031 8.416 1.181 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.539 9.191 1.624 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.544 6.736 3.136 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.018 8.342 3.553 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.425 8.995 3.849 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.590 5.532 4.121 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.024 5.221 5.105 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.122 8.489 5.051 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.405 6.837 5.611 1.00 0.00 H new ATOM 238 N LEU A 16 0.021 8.991 -0.823 1.00 0.00 N ATOM 239 CA LEU A 16 0.677 10.294 -0.915 1.00 0.00 C ATOM 240 C LEU A 16 0.702 10.774 -2.349 1.00 0.00 C ATOM 241 O LEU A 16 0.275 11.883 -2.690 1.00 0.00 O ATOM 242 CB LEU A 16 2.117 10.219 -0.331 1.00 0.00 C ATOM 243 CG LEU A 16 3.067 9.057 -0.767 1.00 0.00 C ATOM 244 CD1 LEU A 16 3.892 9.480 -1.987 1.00 0.00 C ATOM 245 CD2 LEU A 16 4.016 8.648 0.382 1.00 0.00 C ATOM 0 H LEU A 16 0.644 8.252 -0.497 1.00 0.00 H new ATOM 0 HA LEU A 16 0.107 11.013 -0.326 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.617 11.157 -0.573 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.027 10.177 0.754 1.00 0.00 H new ATOM 0 HG LEU A 16 2.447 8.198 -1.024 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.550 8.663 -2.282 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.223 9.723 -2.812 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.491 10.355 -1.736 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.664 7.838 0.048 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.625 9.504 0.673 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.429 8.314 1.237 1.00 0.00 H new ATOM 257 N LYS A 17 1.197 9.916 -3.223 1.00 0.00 N ATOM 258 CA LYS A 17 1.400 10.257 -4.628 1.00 0.00 C ATOM 259 C LYS A 17 0.105 10.232 -5.410 1.00 0.00 C ATOM 260 O LYS A 17 -0.033 10.853 -6.471 1.00 0.00 O ATOM 261 CB LYS A 17 2.429 9.270 -5.251 1.00 0.00 C ATOM 262 CG LYS A 17 3.896 9.572 -4.860 1.00 0.00 C ATOM 263 CD LYS A 17 4.629 10.538 -5.795 1.00 0.00 C ATOM 264 CE LYS A 17 5.882 9.851 -6.354 1.00 0.00 C ATOM 265 NZ LYS A 17 6.964 9.922 -5.356 1.00 0.00 N ATOM 0 H LYS A 17 1.471 8.963 -2.984 1.00 0.00 H new ATOM 0 HA LYS A 17 1.784 11.276 -4.680 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.181 8.255 -4.939 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.338 9.301 -6.337 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.910 9.985 -3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.448 8.633 -4.827 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.972 10.841 -6.610 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.907 11.444 -5.256 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.663 8.811 -6.596 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.193 10.335 -7.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.567 9.078 -5.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.536 10.774 -5.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.554 9.964 -4.401 1.00 0.00 H new ATOM 279 N LYS A 18 -0.868 9.514 -4.886 1.00 0.00 N ATOM 280 CA LYS A 18 -2.098 9.222 -5.617 1.00 0.00 C ATOM 281 C LYS A 18 -1.759 8.477 -6.902 1.00 0.00 C ATOM 282 O LYS A 18 -1.798 8.972 -8.033 1.00 0.00 O ATOM 283 CB LYS A 18 -2.932 10.505 -5.873 1.00 0.00 C ATOM 284 CG LYS A 18 -3.551 11.076 -4.570 1.00 0.00 C ATOM 285 CD LYS A 18 -4.687 12.087 -4.733 1.00 0.00 C ATOM 286 CE LYS A 18 -4.507 13.218 -3.710 1.00 0.00 C ATOM 287 NZ LYS A 18 -4.985 14.486 -4.290 1.00 0.00 N ATOM 0 H LYS A 18 -0.835 9.116 -3.948 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.731 8.577 -5.008 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.297 11.262 -6.333 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.728 10.282 -6.583 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.922 10.241 -3.975 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.755 11.549 -3.994 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.687 12.492 -5.745 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.650 11.597 -4.586 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.061 12.991 -2.799 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.457 13.306 -3.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.863 15.252 -3.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.438 14.704 -5.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.992 14.398 -4.535 1.00 0.00 H new ATOM 301 N LEU A 19 -1.378 7.226 -6.703 1.00 0.00 N ATOM 302 CA LEU A 19 -0.864 6.345 -7.743 1.00 0.00 C ATOM 303 C LEU A 19 -1.740 5.112 -7.869 1.00 0.00 C ATOM 304 O LEU A 19 -2.734 4.929 -7.154 1.00 0.00 O ATOM 305 CB LEU A 19 0.599 5.923 -7.425 1.00 0.00 C ATOM 306 CG LEU A 19 1.819 6.728 -7.949 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.418 8.169 -8.290 1.00 0.00 C ATOM 308 CD2 LEU A 19 2.988 6.745 -6.948 1.00 0.00 C ATOM 0 H LEU A 19 -1.418 6.781 -5.786 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.876 6.887 -8.689 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.688 5.889 -6.339 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.717 4.902 -7.787 1.00 0.00 H new ATOM 0 HG LEU A 19 2.158 6.219 -8.851 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.290 8.713 -8.655 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.647 8.160 -9.061 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.032 8.660 -7.397 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.815 7.321 -7.364 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.661 7.202 -6.014 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.318 5.724 -6.756 1.00 0.00 H new ATOM 320 N LYS A 20 -1.366 4.234 -8.781 1.00 0.00 N ATOM 321 CA LYS A 20 -1.987 2.919 -8.906 1.00 0.00 C ATOM 322 C LYS A 20 -1.289 1.905 -8.031 1.00 0.00 C ATOM 323 O LYS A 20 -0.049 1.894 -7.926 1.00 0.00 O ATOM 324 CB LYS A 20 -1.954 2.481 -10.399 1.00 0.00 C ATOM 325 CG LYS A 20 -1.749 3.669 -11.375 1.00 0.00 C ATOM 326 CD LYS A 20 -1.457 3.291 -12.830 1.00 0.00 C ATOM 327 CE LYS A 20 -0.374 2.205 -12.872 1.00 0.00 C ATOM 328 NZ LYS A 20 -0.795 1.132 -13.791 1.00 0.00 N ATOM 0 H LYS A 20 -0.623 4.408 -9.458 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.022 2.978 -8.571 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.151 1.758 -10.542 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.887 1.974 -10.644 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.643 4.292 -11.353 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.926 4.281 -11.006 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.366 2.931 -13.312 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.128 4.169 -13.385 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.573 2.632 -13.203 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.210 1.800 -11.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.063 0.394 -13.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.689 0.719 -13.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.931 1.525 -14.744 1.00 0.00 H new ATOM 342 N CYS A 21 -2.044 1.013 -7.409 1.00 0.00 N ATOM 343 CA CYS A 21 -1.481 0.095 -6.417 1.00 0.00 C ATOM 344 C CYS A 21 -1.989 -1.320 -6.563 1.00 0.00 C ATOM 345 O CYS A 21 -2.884 -1.769 -5.825 1.00 0.00 O ATOM 346 CB CYS A 21 -1.777 0.669 -5.013 1.00 0.00 C ATOM 347 SG CYS A 21 -0.819 -0.177 -3.728 1.00 0.00 S ATOM 0 H CYS A 21 -3.045 0.901 -7.569 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.405 0.022 -6.575 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.545 1.734 -4.999 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.841 0.572 -4.797 1.00 0.00 H new ATOM 352 N SER A 22 -1.437 -2.072 -7.495 1.00 0.00 N ATOM 353 CA SER A 22 -1.634 -3.516 -7.591 1.00 0.00 C ATOM 354 C SER A 22 -1.597 -4.235 -6.256 1.00 0.00 C ATOM 355 O SER A 22 -2.130 -5.355 -6.128 1.00 0.00 O ATOM 356 CB SER A 22 -0.597 -4.126 -8.572 1.00 0.00 C ATOM 357 OG SER A 22 0.679 -3.480 -8.513 1.00 0.00 O ATOM 0 H SER A 22 -0.828 -1.696 -8.222 1.00 0.00 H new ATOM 0 HA SER A 22 -2.644 -3.665 -7.974 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.472 -5.185 -8.347 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.985 -4.060 -9.589 1.00 0.00 H new ATOM 0 HG SER A 22 1.179 -3.669 -9.334 1.00 0.00 H new ATOM 363 N LYS A 23 -0.966 -3.672 -5.242 1.00 0.00 N ATOM 364 CA LYS A 23 -0.947 -4.206 -3.881 1.00 0.00 C ATOM 365 C LYS A 23 -0.009 -5.374 -3.678 1.00 0.00 C ATOM 366 O LYS A 23 0.005 -5.978 -2.584 1.00 0.00 O ATOM 367 CB LYS A 23 -2.399 -4.604 -3.481 1.00 0.00 C ATOM 368 CG LYS A 23 -3.354 -3.389 -3.371 1.00 0.00 C ATOM 369 CD LYS A 23 -4.761 -3.623 -3.929 1.00 0.00 C ATOM 370 CE LYS A 23 -5.604 -2.359 -3.717 1.00 0.00 C ATOM 371 NZ LYS A 23 -5.643 -1.579 -4.966 1.00 0.00 N ATOM 0 H LYS A 23 -0.436 -2.806 -5.339 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.560 -3.416 -3.238 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.794 -5.303 -4.218 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.376 -5.128 -2.525 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.437 -3.105 -2.322 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.907 -2.545 -3.896 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.709 -3.866 -4.990 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.226 -4.473 -3.430 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.615 -2.630 -3.413 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.180 -1.757 -2.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.939 -0.604 -4.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.697 -1.569 -5.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.320 -2.013 -5.625 1.00 0.00 H new ATOM 385 N GLU A 24 0.757 -5.759 -4.678 1.00 0.00 N ATOM 386 CA GLU A 24 1.834 -6.727 -4.498 1.00 0.00 C ATOM 387 C GLU A 24 2.660 -6.385 -3.276 1.00 0.00 C ATOM 388 O GLU A 24 2.781 -5.231 -2.852 1.00 0.00 O ATOM 389 CB GLU A 24 2.709 -6.785 -5.780 1.00 0.00 C ATOM 390 CG GLU A 24 2.816 -5.485 -6.646 1.00 0.00 C ATOM 391 CD GLU A 24 2.844 -5.641 -8.168 1.00 0.00 C ATOM 392 OE1 GLU A 24 1.860 -6.454 -8.651 1.00 0.00 O ATOM 393 OE2 GLU A 24 3.605 -5.139 -8.829 1.00 0.00 O ATOM 0 H GLU A 24 0.657 -5.416 -5.634 1.00 0.00 H new ATOM 0 HA GLU A 24 1.404 -7.715 -4.334 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.717 -7.076 -5.485 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.321 -7.581 -6.416 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.973 -4.842 -6.391 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.721 -4.957 -6.347 1.00 0.00 H new ATOM 400 N LYS A 25 3.288 -7.404 -2.715 1.00 0.00 N ATOM 401 CA LYS A 25 3.896 -7.307 -1.392 1.00 0.00 C ATOM 402 C LYS A 25 5.270 -7.934 -1.346 1.00 0.00 C ATOM 403 O LYS A 25 5.602 -8.842 -2.123 1.00 0.00 O ATOM 404 CB LYS A 25 2.954 -7.988 -0.356 1.00 0.00 C ATOM 405 CG LYS A 25 1.604 -7.252 -0.166 1.00 0.00 C ATOM 406 CD LYS A 25 0.773 -7.723 1.031 1.00 0.00 C ATOM 407 CE LYS A 25 -0.261 -6.647 1.384 1.00 0.00 C ATOM 408 NZ LYS A 25 -1.076 -7.101 2.525 1.00 0.00 N ATOM 0 H LYS A 25 3.392 -8.317 -3.157 1.00 0.00 H new ATOM 0 HA LYS A 25 4.025 -6.252 -1.150 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.758 -9.012 -0.674 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.465 -8.045 0.605 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.801 -6.186 -0.055 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.010 -7.374 -1.072 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.272 -8.662 0.794 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.422 -7.915 1.886 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.242 -5.712 1.632 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.900 -6.446 0.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.777 -6.371 2.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.567 -7.982 2.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.460 -7.271 3.346 1.00 0.00 H new ATOM 422 N PRO A 26 6.090 -7.462 -0.428 1.00 0.00 N ATOM 423 CA PRO A 26 5.816 -6.309 0.542 1.00 0.00 C ATOM 424 C PRO A 26 5.629 -4.950 -0.098 1.00 0.00 C ATOM 425 O PRO A 26 4.768 -4.156 0.323 1.00 0.00 O ATOM 426 CB PRO A 26 7.025 -6.233 1.465 1.00 0.00 C ATOM 427 CG PRO A 26 8.139 -6.742 0.530 1.00 0.00 C ATOM 428 CD PRO A 26 7.465 -7.949 -0.142 1.00 0.00 C ATOM 0 HA PRO A 26 4.872 -6.526 1.042 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.213 -5.218 1.816 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.909 -6.860 2.349 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.440 -5.986 -0.196 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.035 -7.029 1.081 1.00 0.00 H new ATOM 0 HD2 PRO A 26 7.985 -8.243 -1.054 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.454 -8.820 0.514 1.00 0.00 H new ATOM 436 N LYS A 27 6.429 -4.623 -1.093 1.00 0.00 N ATOM 437 CA LYS A 27 6.266 -3.397 -1.870 1.00 0.00 C ATOM 438 C LYS A 27 5.644 -3.703 -3.211 1.00 0.00 C ATOM 439 O LYS A 27 5.955 -4.734 -3.836 1.00 0.00 O ATOM 440 CB LYS A 27 7.648 -2.706 -2.037 1.00 0.00 C ATOM 441 CG LYS A 27 8.833 -3.579 -1.556 1.00 0.00 C ATOM 442 CD LYS A 27 10.219 -2.965 -1.773 1.00 0.00 C ATOM 443 CE LYS A 27 10.876 -2.708 -0.410 1.00 0.00 C ATOM 444 NZ LYS A 27 11.433 -3.967 0.112 1.00 0.00 N ATOM 0 H LYS A 27 7.216 -5.199 -1.392 1.00 0.00 H new ATOM 0 HA LYS A 27 5.596 -2.718 -1.343 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.795 -2.453 -3.087 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.647 -1.769 -1.480 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.705 -3.784 -0.493 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.792 -4.538 -2.073 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.838 -3.636 -2.368 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.134 -2.032 -2.331 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.665 -1.963 -0.509 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.143 -2.305 0.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.878 -3.793 1.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.670 -4.665 0.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.145 -4.333 -0.552 1.00 0.00 H new ATOM 458 N CYS A 28 4.744 -2.850 -3.664 1.00 0.00 N ATOM 459 CA CYS A 28 4.211 -2.968 -5.016 1.00 0.00 C ATOM 460 C CYS A 28 5.337 -2.939 -6.027 1.00 0.00 C ATOM 461 O CYS A 28 6.529 -2.871 -5.698 1.00 0.00 O ATOM 462 CB CYS A 28 3.175 -1.850 -5.302 1.00 0.00 C ATOM 463 SG CYS A 28 3.535 -0.204 -4.629 1.00 0.00 S ATOM 0 H CYS A 28 4.366 -2.072 -3.123 1.00 0.00 H new ATOM 0 HA CYS A 28 3.696 -3.925 -5.103 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.065 -1.758 -6.383 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.211 -2.173 -4.910 1.00 0.00 H new ATOM 468 N ALA A 29 4.970 -2.951 -7.296 1.00 0.00 N ATOM 469 CA ALA A 29 5.917 -2.717 -8.382 1.00 0.00 C ATOM 470 C ALA A 29 6.494 -1.317 -8.265 1.00 0.00 C ATOM 471 O ALA A 29 7.673 -1.046 -8.516 1.00 0.00 O ATOM 472 CB ALA A 29 5.158 -2.903 -9.706 1.00 0.00 C ATOM 0 H ALA A 29 4.013 -3.122 -7.606 1.00 0.00 H new ATOM 0 HA ALA A 29 6.751 -3.418 -8.338 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.837 -2.735 -10.542 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.762 -3.917 -9.759 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.336 -2.189 -9.758 1.00 0.00 H new ATOM 478 N LYS A 30 5.624 -0.381 -7.920 1.00 0.00 N ATOM 479 CA LYS A 30 5.981 1.012 -7.672 1.00 0.00 C ATOM 480 C LYS A 30 7.207 1.195 -6.802 1.00 0.00 C ATOM 481 O LYS A 30 8.259 1.661 -7.252 1.00 0.00 O ATOM 482 CB LYS A 30 4.778 1.714 -6.962 1.00 0.00 C ATOM 483 CG LYS A 30 4.532 3.180 -7.390 1.00 0.00 C ATOM 484 CD LYS A 30 5.428 3.704 -8.513 1.00 0.00 C ATOM 485 CE LYS A 30 4.673 4.752 -9.339 1.00 0.00 C ATOM 486 NZ LYS A 30 5.176 6.096 -9.000 1.00 0.00 N ATOM 0 H LYS A 30 4.629 -0.570 -7.801 1.00 0.00 H new ATOM 0 HA LYS A 30 6.213 1.448 -8.644 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.874 1.138 -7.157 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.946 1.689 -5.885 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.493 3.278 -7.704 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.663 3.820 -6.518 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.333 4.143 -8.093 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.741 2.880 -9.154 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.808 4.559 -10.403 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.604 4.690 -9.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.446 6.805 -9.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.408 6.135 -7.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.030 6.298 -9.558 1.00 0.00 H new ATOM 500 N CYS A 31 7.046 0.908 -5.520 1.00 0.00 N ATOM 501 CA CYS A 31 8.088 1.211 -4.539 1.00 0.00 C ATOM 502 C CYS A 31 9.376 0.509 -4.907 1.00 0.00 C ATOM 503 O CYS A 31 10.464 1.099 -4.891 1.00 0.00 O ATOM 504 CB CYS A 31 7.566 0.874 -3.126 1.00 0.00 C ATOM 505 SG CYS A 31 6.083 1.840 -2.757 1.00 0.00 S ATOM 0 H CYS A 31 6.211 0.469 -5.132 1.00 0.00 H new ATOM 0 HA CYS A 31 8.326 2.275 -4.541 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.341 -0.190 -3.059 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.338 1.084 -2.386 1.00 0.00 H new ATOM 510 N LEU A 32 9.258 -0.740 -5.314 1.00 0.00 N ATOM 511 CA LEU A 32 10.445 -1.543 -5.619 1.00 0.00 C ATOM 512 C LEU A 32 11.250 -0.881 -6.720 1.00 0.00 C ATOM 513 O LEU A 32 12.487 -0.902 -6.733 1.00 0.00 O ATOM 514 CB LEU A 32 10.029 -2.996 -5.977 1.00 0.00 C ATOM 515 CG LEU A 32 11.127 -4.002 -6.415 1.00 0.00 C ATOM 516 CD1 LEU A 32 11.258 -4.016 -7.944 1.00 0.00 C ATOM 517 CD2 LEU A 32 12.496 -3.698 -5.781 1.00 0.00 C ATOM 0 H LEU A 32 8.369 -1.223 -5.442 1.00 0.00 H new ATOM 0 HA LEU A 32 11.087 -1.601 -4.740 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.523 -3.418 -5.109 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.293 -2.940 -6.779 1.00 0.00 H new ATOM 0 HG LEU A 32 10.813 -4.984 -6.060 1.00 0.00 H new ATOM 0 HD11 LEU A 32 12.032 -4.726 -8.236 1.00 0.00 H new ATOM 0 HD12 LEU A 32 10.307 -4.312 -8.388 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.528 -3.020 -8.295 1.00 0.00 H new ATOM 0 HD21 LEU A 32 13.226 -4.432 -6.122 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.820 -2.700 -6.076 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.413 -3.746 -4.695 1.00 0.00 H new ATOM 529 N LYS A 33 10.549 -0.236 -7.633 1.00 0.00 N ATOM 530 CA LYS A 33 11.187 0.356 -8.812 1.00 0.00 C ATOM 531 C LYS A 33 11.888 1.658 -8.481 1.00 0.00 C ATOM 532 O LYS A 33 12.900 2.036 -9.086 1.00 0.00 O ATOM 533 CB LYS A 33 10.138 0.571 -9.937 1.00 0.00 C ATOM 534 CG LYS A 33 9.781 -0.750 -10.672 1.00 0.00 C ATOM 535 CD LYS A 33 11.000 -1.596 -11.061 1.00 0.00 C ATOM 536 CE LYS A 33 10.622 -2.573 -12.182 1.00 0.00 C ATOM 537 NZ LYS A 33 11.563 -3.708 -12.179 1.00 0.00 N ATOM 0 H LYS A 33 9.539 -0.104 -7.589 1.00 0.00 H new ATOM 0 HA LYS A 33 11.948 -0.341 -9.163 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.233 1.002 -9.509 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.524 1.292 -10.658 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.128 -1.344 -10.033 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.215 -0.511 -11.572 1.00 0.00 H new ATOM 0 HD2 LYS A 33 11.813 -0.948 -11.390 1.00 0.00 H new ATOM 0 HD3 LYS A 33 11.363 -2.147 -10.193 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.602 -2.931 -12.039 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.650 -2.066 -13.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.309 -4.372 -12.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.530 -3.358 -12.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.515 -4.196 -11.262 1.00 0.00 H new ATOM 551 N ASN A 34 11.370 2.353 -7.489 1.00 0.00 N ATOM 552 CA ASN A 34 11.928 3.620 -7.025 1.00 0.00 C ATOM 553 C ASN A 34 12.661 3.470 -5.714 1.00 0.00 C ATOM 554 O ASN A 34 13.139 4.461 -5.133 1.00 0.00 O ATOM 555 CB ASN A 34 10.761 4.647 -6.877 1.00 0.00 C ATOM 556 CG ASN A 34 10.242 5.298 -8.162 1.00 0.00 C ATOM 557 OD1 ASN A 34 10.710 6.338 -8.603 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.249 4.733 -8.795 1.00 0.00 N ATOM 0 H ASN A 34 10.542 2.057 -6.973 1.00 0.00 H new ATOM 0 HA ASN A 34 12.657 3.970 -7.756 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.926 4.143 -6.391 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.090 5.439 -6.205 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.876 5.160 -9.643 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.846 3.865 -8.441 1.00 0.00 H new ATOM 565 N ASN A 35 12.794 2.254 -5.220 1.00 0.00 N ATOM 566 CA ASN A 35 13.319 2.018 -3.877 1.00 0.00 C ATOM 567 C ASN A 35 12.628 2.903 -2.866 1.00 0.00 C ATOM 568 O ASN A 35 13.119 3.973 -2.479 1.00 0.00 O ATOM 569 CB ASN A 35 14.854 2.271 -3.873 1.00 0.00 C ATOM 570 CG ASN A 35 15.604 2.105 -2.547 1.00 0.00 C ATOM 571 OD1 ASN A 35 14.953 1.645 -1.514 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.781 2.409 -2.421 1.00 0.00 N flip ATOM 0 H ASN A 35 12.545 1.405 -5.728 1.00 0.00 H new ATOM 0 HA ASN A 35 13.126 0.983 -3.596 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.306 1.596 -4.600 1.00 0.00 H new ATOM 0 HB3 ASN A 35 15.027 3.286 -4.230 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.303 2.770 -3.220 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.241 2.302 -1.517 1.00 0.00 H new ATOM 579 N TRP A 36 11.452 2.487 -2.440 1.00 0.00 N ATOM 580 CA TRP A 36 10.599 3.266 -1.542 1.00 0.00 C ATOM 581 C TRP A 36 10.225 2.448 -0.329 1.00 0.00 C ATOM 582 O TRP A 36 10.511 1.240 -0.242 1.00 0.00 O ATOM 583 CB TRP A 36 9.318 3.676 -2.325 1.00 0.00 C ATOM 584 CG TRP A 36 9.498 4.846 -3.298 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.555 5.780 -3.271 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.689 5.220 -4.350 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.414 6.751 -4.280 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.248 6.384 -4.935 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.516 4.634 -4.891 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.607 7.000 -6.032 1.00 0.00 C ATOM 591 CZ3 TRP A 36 6.933 5.229 -6.010 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.459 6.407 -6.562 1.00 0.00 C ATOM 0 H TRP A 36 11.050 1.588 -2.707 1.00 0.00 H new ATOM 0 HA TRP A 36 11.132 4.153 -1.199 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.960 2.811 -2.883 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.540 3.937 -1.607 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.371 5.753 -2.564 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.027 7.541 -4.482 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.085 3.749 -4.447 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 8.998 7.914 -6.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.062 4.775 -6.459 1.00 0.00 H new ATOM 0 HH2 TRP A 36 6.969 6.862 -7.410 1.00 0.00 H new ATOM 603 N GLU A 37 9.552 3.067 0.622 1.00 0.00 N ATOM 604 CA GLU A 37 9.201 2.404 1.876 1.00 0.00 C ATOM 605 C GLU A 37 7.735 2.042 1.902 1.00 0.00 C ATOM 606 O GLU A 37 6.950 2.558 2.708 1.00 0.00 O ATOM 607 CB GLU A 37 9.575 3.349 3.051 1.00 0.00 C ATOM 608 CG GLU A 37 9.834 2.691 4.447 1.00 0.00 C ATOM 609 CD GLU A 37 10.370 1.258 4.494 1.00 0.00 C ATOM 610 OE1 GLU A 37 11.411 0.981 4.165 1.00 0.00 O ATOM 611 OE2 GLU A 37 9.472 0.351 4.970 1.00 0.00 O ATOM 0 H GLU A 37 9.233 4.034 0.555 1.00 0.00 H new ATOM 0 HA GLU A 37 9.757 1.471 1.972 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.471 3.902 2.767 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.773 4.078 3.166 1.00 0.00 H new ATOM 0 HG2 GLU A 37 10.537 3.325 4.986 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.896 2.712 5.002 1.00 0.00 H new ATOM 618 N CYS A 38 7.340 1.173 0.990 1.00 0.00 N ATOM 619 CA CYS A 38 6.000 0.600 0.986 1.00 0.00 C ATOM 620 C CYS A 38 5.598 0.141 2.367 1.00 0.00 C ATOM 621 O CYS A 38 5.957 -0.952 2.823 1.00 0.00 O ATOM 622 CB CYS A 38 5.953 -0.560 -0.028 1.00 0.00 C ATOM 623 SG CYS A 38 4.226 -0.933 -0.433 1.00 0.00 S ATOM 0 H CYS A 38 7.936 0.843 0.231 1.00 0.00 H new ATOM 0 HA CYS A 38 5.283 1.364 0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.500 -0.291 -0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.439 -1.442 0.388 1.00 0.00 H new ATOM 628 N ARG A 39 4.833 0.973 3.054 1.00 0.00 N ATOM 629 CA ARG A 39 4.236 0.593 4.333 1.00 0.00 C ATOM 630 C ARG A 39 2.733 0.756 4.373 1.00 0.00 C ATOM 631 O ARG A 39 2.180 1.862 4.369 1.00 0.00 O ATOM 632 CB ARG A 39 4.913 1.431 5.459 1.00 0.00 C ATOM 633 CG ARG A 39 6.015 0.667 6.245 1.00 0.00 C ATOM 634 CD ARG A 39 5.743 0.620 7.754 1.00 0.00 C ATOM 635 NE ARG A 39 6.441 -0.563 8.320 1.00 0.00 N ATOM 636 CZ ARG A 39 5.891 -1.746 8.555 1.00 0.00 C ATOM 637 NH1 ARG A 39 4.648 -2.040 8.310 1.00 0.00 N ATOM 638 NH2 ARG A 39 6.642 -2.661 9.059 1.00 0.00 N ATOM 0 H ARG A 39 4.607 1.920 2.750 1.00 0.00 H new ATOM 0 HA ARG A 39 4.414 -0.472 4.481 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.351 2.326 5.017 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.147 1.764 6.159 1.00 0.00 H new ATOM 0 HG2 ARG A 39 6.089 -0.351 5.862 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.979 1.145 6.069 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.097 1.534 8.232 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.672 0.555 7.944 1.00 0.00 H new ATOM 0 HE ARG A 39 7.429 -0.456 8.548 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.027 -1.337 7.910 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.294 -2.974 8.518 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.622 -2.462 9.262 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.258 -3.585 9.255 1.00 0.00 H new ATOM 652 N TYR A 40 2.032 -0.360 4.529 1.00 0.00 N ATOM 653 CA TYR A 40 0.571 -0.386 4.505 1.00 0.00 C ATOM 654 C TYR A 40 0.031 -0.304 5.918 1.00 0.00 C ATOM 655 O TYR A 40 -1.098 0.136 6.164 1.00 0.00 O ATOM 656 CB TYR A 40 0.033 -1.678 3.826 1.00 0.00 C ATOM 657 CG TYR A 40 0.552 -2.041 2.425 1.00 0.00 C ATOM 658 CD1 TYR A 40 -0.118 -1.570 1.289 1.00 0.00 C ATOM 659 CD2 TYR A 40 1.503 -3.059 2.287 1.00 0.00 C ATOM 660 CE1 TYR A 40 0.156 -2.114 0.037 1.00 0.00 C ATOM 661 CE2 TYR A 40 1.773 -3.602 1.031 1.00 0.00 C ATOM 662 CZ TYR A 40 1.183 -3.051 -0.106 1.00 0.00 C ATOM 663 OH TYR A 40 1.606 -3.413 -1.351 1.00 0.00 O ATOM 0 H TYR A 40 2.459 -1.275 4.676 1.00 0.00 H new ATOM 0 HA TYR A 40 0.234 0.473 3.925 1.00 0.00 H new ATOM 0 HB2 TYR A 40 0.252 -2.516 4.488 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.052 -1.594 3.766 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.850 -0.782 1.384 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.029 -3.425 3.156 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.424 -1.812 -0.822 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.438 -4.448 0.939 1.00 0.00 H new ATOM 0 HH TYR A 40 2.039 -4.291 -1.307 1.00 0.00 H new ATOM 673 N SER A 41 0.849 -0.692 6.877 1.00 0.00 N ATOM 674 CA SER A 41 0.649 -0.448 8.302 1.00 0.00 C ATOM 675 C SER A 41 -0.777 -0.613 8.779 1.00 0.00 C ATOM 676 O SER A 41 -1.578 0.322 8.756 1.00 0.00 O ATOM 677 CB SER A 41 1.181 0.971 8.669 1.00 0.00 C ATOM 678 OG SER A 41 1.366 1.802 7.518 1.00 0.00 O ATOM 0 H SER A 41 1.708 -1.207 6.682 1.00 0.00 H new ATOM 0 HA SER A 41 1.216 -1.221 8.821 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.481 1.452 9.352 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.128 0.874 9.199 1.00 0.00 H new ATOM 0 HG SER A 41 1.699 2.680 7.799 1.00 0.00 H new ATOM 684 N PRO A 42 -1.101 -1.806 9.241 1.00 0.00 N ATOM 685 CA PRO A 42 -2.447 -2.196 9.853 1.00 0.00 C ATOM 686 C PRO A 42 -3.016 -1.182 10.822 1.00 0.00 C ATOM 687 O PRO A 42 -4.234 -0.981 10.918 1.00 0.00 O ATOM 688 CB PRO A 42 -2.200 -3.497 10.605 1.00 0.00 C ATOM 689 CG PRO A 42 -1.162 -4.163 9.685 1.00 0.00 C ATOM 690 CD PRO A 42 -0.238 -3.010 9.276 1.00 0.00 C ATOM 0 HA PRO A 42 -3.178 -2.274 9.048 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -1.814 -3.327 11.610 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -3.106 -4.094 10.708 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -0.614 -4.949 10.204 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.634 -4.624 8.817 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.577 -2.888 9.989 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.215 -3.197 8.302 1.00 0.00 H new ATOM 698 N LYS A 43 -2.140 -0.503 11.542 1.00 0.00 N ATOM 699 CA LYS A 43 -2.521 0.619 12.394 1.00 0.00 C ATOM 700 C LYS A 43 -1.419 1.650 12.452 1.00 0.00 C ATOM 701 O LYS A 43 -1.404 2.664 11.686 1.00 0.00 O ATOM 702 CB LYS A 43 -2.869 0.101 13.817 1.00 0.00 C ATOM 703 CG LYS A 43 -3.024 1.234 14.862 1.00 0.00 C ATOM 704 CD LYS A 43 -3.998 0.928 16.003 1.00 0.00 C ATOM 705 CE LYS A 43 -3.340 -0.053 16.982 1.00 0.00 C ATOM 706 NZ LYS A 43 -4.353 -0.563 17.921 1.00 0.00 N ATOM 707 OXT LYS A 43 -0.508 1.446 13.313 1.00 0.00 O ATOM 0 H LYS A 43 -1.142 -0.712 11.555 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.401 1.101 11.969 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.796 -0.471 13.771 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.088 -0.584 14.148 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.045 1.452 15.288 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.358 2.137 14.351 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.271 1.848 16.520 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.919 0.501 15.606 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -2.886 -0.880 16.435 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -2.539 0.445 17.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -3.907 -1.228 18.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.766 0.231 18.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.102 -1.053 17.391 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.395 0.865 -3.762 1.00 0.00 CD HETATM 723 CD CD A 45 4.048 0.533 -2.385 1.00 0.00 CD