USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 321 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 ASP N :NH3+ -141:sc= 0.52 (180deg=0.0849) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot -32:sc= 1.21 USER MOD Single : A 7 HIS : no HD1:sc= -0.233 X(o=-0.23,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0499 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 12 LYS NZ :NH3+ 160:sc= 1.18 (180deg=1.04) USER MOD Single : A 15 HIS : no HE2:sc= -5.73! C(o=-5.7!,f=-10!) USER MOD Single : A 18 SER OG : rot 180:sc= -0.187 USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= -0.0105 (180deg=-0.13) USER MOD Single : A 27 GLN : amide:sc= -1.58! C(o=-1.6!,f=-3.3!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -167:sc= 2.44 (180deg=2.18) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 15.785 -6.215 -3.053 1.00 0.00 N ATOM 2 CA ASP A 1 16.727 -5.158 -2.618 1.00 0.00 C ATOM 3 C ASP A 1 17.705 -5.707 -1.588 1.00 0.00 C ATOM 4 O ASP A 1 17.306 -6.308 -0.591 1.00 0.00 O ATOM 5 CB ASP A 1 15.964 -3.958 -2.035 1.00 0.00 C ATOM 6 CG ASP A 1 15.103 -4.316 -0.834 1.00 0.00 C ATOM 7 OD1 ASP A 1 14.150 -5.107 -0.996 1.00 0.00 O ATOM 8 OD2 ASP A 1 15.359 -3.789 0.273 1.00 0.00 O ATOM 0 H1 ASP A 1 15.611 -6.126 -4.074 1.00 0.00 H new ATOM 0 H2 ASP A 1 16.195 -7.149 -2.852 1.00 0.00 H new ATOM 0 H3 ASP A 1 14.887 -6.113 -2.538 1.00 0.00 H new ATOM 0 HA ASP A 1 17.288 -4.822 -3.490 1.00 0.00 H new ATOM 0 HB2 ASP A 1 16.679 -3.189 -1.744 1.00 0.00 H new ATOM 0 HB3 ASP A 1 15.331 -3.527 -2.811 1.00 0.00 H new ATOM 15 N THR A 2 18.993 -5.521 -1.852 1.00 0.00 N ATOM 16 CA THR A 2 20.031 -5.947 -0.927 1.00 0.00 C ATOM 17 C THR A 2 20.125 -4.950 0.218 1.00 0.00 C ATOM 18 O THR A 2 20.440 -5.297 1.355 1.00 0.00 O ATOM 19 CB THR A 2 21.394 -6.058 -1.637 1.00 0.00 C ATOM 20 OG1 THR A 2 21.239 -6.786 -2.864 1.00 0.00 O ATOM 21 CG2 THR A 2 22.415 -6.762 -0.757 1.00 0.00 C ATOM 0 H THR A 2 19.342 -5.077 -2.701 1.00 0.00 H new ATOM 0 HA THR A 2 19.770 -6.932 -0.540 1.00 0.00 H new ATOM 0 HB THR A 2 21.754 -5.050 -1.844 1.00 0.00 H new ATOM 0 HG1 THR A 2 22.106 -6.854 -3.316 1.00 0.00 H new ATOM 0 HG21 THR A 2 23.367 -6.826 -1.284 1.00 0.00 H new ATOM 0 HG22 THR A 2 22.549 -6.199 0.167 1.00 0.00 H new ATOM 0 HG23 THR A 2 22.062 -7.766 -0.522 1.00 0.00 H new ATOM 29 N THR A 3 19.833 -3.713 -0.114 1.00 0.00 N ATOM 30 CA THR A 3 19.750 -2.643 0.854 1.00 0.00 C ATOM 31 C THR A 3 18.563 -1.763 0.505 1.00 0.00 C ATOM 32 O THR A 3 18.330 -1.454 -0.667 1.00 0.00 O ATOM 33 CB THR A 3 21.045 -1.801 0.899 1.00 0.00 C ATOM 34 OG1 THR A 3 20.884 -0.695 1.794 1.00 0.00 O ATOM 35 CG2 THR A 3 21.416 -1.286 -0.483 1.00 0.00 C ATOM 0 H THR A 3 19.645 -3.419 -1.072 1.00 0.00 H new ATOM 0 HA THR A 3 19.621 -3.080 1.844 1.00 0.00 H new ATOM 0 HB THR A 3 21.849 -2.445 1.255 1.00 0.00 H new ATOM 0 HG1 THR A 3 21.711 -0.169 1.816 1.00 0.00 H new ATOM 0 HG21 THR A 3 22.331 -0.697 -0.418 1.00 0.00 H new ATOM 0 HG22 THR A 3 21.574 -2.129 -1.155 1.00 0.00 H new ATOM 0 HG23 THR A 3 20.609 -0.662 -0.867 1.00 0.00 H new ATOM 43 N SER A 4 17.791 -1.390 1.503 1.00 0.00 N ATOM 44 CA SER A 4 16.611 -0.600 1.262 1.00 0.00 C ATOM 45 C SER A 4 16.970 0.875 1.151 1.00 0.00 C ATOM 46 O SER A 4 17.139 1.569 2.154 1.00 0.00 O ATOM 47 CB SER A 4 15.589 -0.835 2.370 1.00 0.00 C ATOM 48 OG SER A 4 15.309 -2.220 2.499 1.00 0.00 O ATOM 0 H SER A 4 17.961 -1.621 2.482 1.00 0.00 H new ATOM 0 HA SER A 4 16.167 -0.907 0.315 1.00 0.00 H new ATOM 0 HB2 SER A 4 15.970 -0.445 3.314 1.00 0.00 H new ATOM 0 HB3 SER A 4 14.671 -0.291 2.148 1.00 0.00 H new ATOM 0 HG SER A 4 15.379 -2.651 1.622 1.00 0.00 H new ATOM 54 N ASP A 5 17.103 1.329 -0.085 1.00 0.00 N ATOM 55 CA ASP A 5 17.365 2.727 -0.377 1.00 0.00 C ATOM 56 C ASP A 5 16.621 3.105 -1.645 1.00 0.00 C ATOM 57 O ASP A 5 17.088 2.842 -2.755 1.00 0.00 O ATOM 58 CB ASP A 5 18.870 2.960 -0.549 1.00 0.00 C ATOM 59 CG ASP A 5 19.215 4.417 -0.780 1.00 0.00 C ATOM 60 OD1 ASP A 5 19.445 4.803 -1.944 1.00 0.00 O ATOM 61 OD2 ASP A 5 19.266 5.181 0.209 1.00 0.00 O ATOM 0 H ASP A 5 17.032 0.738 -0.913 1.00 0.00 H new ATOM 0 HA ASP A 5 17.020 3.349 0.449 1.00 0.00 H new ATOM 0 HB2 ASP A 5 19.392 2.604 0.339 1.00 0.00 H new ATOM 0 HB3 ASP A 5 19.231 2.368 -1.390 1.00 0.00 H new ATOM 66 N PHE A 6 15.453 3.703 -1.468 1.00 0.00 N ATOM 67 CA PHE A 6 14.528 3.957 -2.563 1.00 0.00 C ATOM 68 C PHE A 6 13.293 4.678 -2.041 1.00 0.00 C ATOM 69 O PHE A 6 13.241 5.058 -0.869 1.00 0.00 O ATOM 70 CB PHE A 6 14.116 2.635 -3.234 1.00 0.00 C ATOM 71 CG PHE A 6 13.930 1.480 -2.278 1.00 0.00 C ATOM 72 CD1 PHE A 6 13.195 1.624 -1.108 1.00 0.00 C ATOM 73 CD2 PHE A 6 14.493 0.246 -2.559 1.00 0.00 C ATOM 74 CE1 PHE A 6 13.033 0.560 -0.241 1.00 0.00 C ATOM 75 CE2 PHE A 6 14.333 -0.818 -1.695 1.00 0.00 C ATOM 76 CZ PHE A 6 13.600 -0.662 -0.537 1.00 0.00 C ATOM 0 H PHE A 6 15.119 4.026 -0.560 1.00 0.00 H new ATOM 0 HA PHE A 6 15.025 4.585 -3.302 1.00 0.00 H new ATOM 0 HB2 PHE A 6 13.185 2.793 -3.779 1.00 0.00 H new ATOM 0 HB3 PHE A 6 14.874 2.364 -3.969 1.00 0.00 H new ATOM 0 HD1 PHE A 6 12.745 2.578 -0.873 1.00 0.00 H new ATOM 0 HD2 PHE A 6 15.065 0.115 -3.466 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.463 0.685 0.668 1.00 0.00 H new ATOM 0 HE2 PHE A 6 14.782 -1.773 -1.925 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.470 -1.496 0.137 1.00 0.00 H new ATOM 86 N HIS A 7 12.303 4.859 -2.901 1.00 0.00 N ATOM 87 CA HIS A 7 11.053 5.482 -2.496 1.00 0.00 C ATOM 88 C HIS A 7 10.116 4.450 -1.897 1.00 0.00 C ATOM 89 O HIS A 7 9.454 3.704 -2.616 1.00 0.00 O ATOM 90 CB HIS A 7 10.378 6.180 -3.676 1.00 0.00 C ATOM 91 CG HIS A 7 11.045 7.457 -4.076 1.00 0.00 C ATOM 92 ND1 HIS A 7 11.478 7.718 -5.356 1.00 0.00 N ATOM 93 CD2 HIS A 7 11.337 8.558 -3.351 1.00 0.00 C ATOM 94 CE1 HIS A 7 12.009 8.924 -5.402 1.00 0.00 C ATOM 95 NE2 HIS A 7 11.937 9.457 -4.197 1.00 0.00 N ATOM 0 H HIS A 7 12.341 4.584 -3.882 1.00 0.00 H new ATOM 0 HA HIS A 7 11.283 6.233 -1.740 1.00 0.00 H new ATOM 0 HB2 HIS A 7 10.366 5.503 -4.530 1.00 0.00 H new ATOM 0 HB3 HIS A 7 9.339 6.387 -3.419 1.00 0.00 H new ATOM 0 HD2 HIS A 7 11.136 8.704 -2.300 1.00 0.00 H new ATOM 0 HE1 HIS A 7 12.431 9.395 -6.277 1.00 0.00 H new ATOM 0 HE2 HIS A 7 12.272 10.385 -3.937 1.00 0.00 H new ATOM 104 N THR A 8 10.072 4.416 -0.576 1.00 0.00 N ATOM 105 CA THR A 8 9.237 3.476 0.148 1.00 0.00 C ATOM 106 C THR A 8 7.749 3.786 -0.018 1.00 0.00 C ATOM 107 O THR A 8 7.366 4.681 -0.773 1.00 0.00 O ATOM 108 CB THR A 8 9.601 3.468 1.644 1.00 0.00 C ATOM 109 OG1 THR A 8 9.838 4.812 2.092 1.00 0.00 O ATOM 110 CG2 THR A 8 10.835 2.619 1.900 1.00 0.00 C ATOM 0 H THR A 8 10.614 5.039 0.023 1.00 0.00 H new ATOM 0 HA THR A 8 9.425 2.490 -0.277 1.00 0.00 H new ATOM 0 HB THR A 8 8.767 3.037 2.198 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.068 4.804 3.045 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.070 2.631 2.964 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.644 1.594 1.582 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.677 3.022 1.338 1.00 0.00 H new ATOM 118 N CYS A 9 6.914 3.058 0.701 1.00 0.00 N ATOM 119 CA CYS A 9 5.478 3.215 0.577 1.00 0.00 C ATOM 120 C CYS A 9 4.967 4.198 1.612 1.00 0.00 C ATOM 121 O CYS A 9 4.590 5.330 1.275 1.00 0.00 O ATOM 122 CB CYS A 9 4.778 1.868 0.758 1.00 0.00 C ATOM 123 SG CYS A 9 5.157 0.652 -0.542 1.00 0.00 S ATOM 0 H CYS A 9 7.207 2.352 1.377 1.00 0.00 H new ATOM 0 HA CYS A 9 5.258 3.598 -0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.061 1.451 1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.701 2.031 0.785 1.00 0.00 H new ATOM 128 N GLN A 10 4.979 3.786 2.871 1.00 0.00 N ATOM 129 CA GLN A 10 4.507 4.652 3.933 1.00 0.00 C ATOM 130 C GLN A 10 5.599 5.643 4.275 1.00 0.00 C ATOM 131 O GLN A 10 6.554 5.315 4.982 1.00 0.00 O ATOM 132 CB GLN A 10 4.107 3.822 5.156 1.00 0.00 C ATOM 133 CG GLN A 10 5.088 2.709 5.481 1.00 0.00 C ATOM 134 CD GLN A 10 4.531 1.704 6.461 1.00 0.00 C ATOM 135 OE1 GLN A 10 3.718 2.037 7.325 1.00 0.00 O ATOM 136 NE2 GLN A 10 4.959 0.462 6.326 1.00 0.00 N ATOM 0 H GLN A 10 5.306 2.870 3.176 1.00 0.00 H new ATOM 0 HA GLN A 10 3.623 5.198 3.604 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.019 4.481 6.019 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.122 3.388 4.984 1.00 0.00 H new ATOM 0 HG2 GLN A 10 5.366 2.196 4.560 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.000 3.143 5.892 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.633 0.231 5.596 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.615 -0.267 6.952 1.00 0.00 H new ATOM 145 N ASP A 11 5.409 6.862 3.788 1.00 0.00 N ATOM 146 CA ASP A 11 6.402 7.930 3.870 1.00 0.00 C ATOM 147 C ASP A 11 6.089 8.948 2.782 1.00 0.00 C ATOM 148 O ASP A 11 5.985 10.148 3.041 1.00 0.00 O ATOM 149 CB ASP A 11 7.831 7.395 3.674 1.00 0.00 C ATOM 150 CG ASP A 11 8.889 8.429 3.986 1.00 0.00 C ATOM 151 OD1 ASP A 11 9.470 8.375 5.089 1.00 0.00 O ATOM 152 OD2 ASP A 11 9.147 9.299 3.135 1.00 0.00 O ATOM 0 H ASP A 11 4.549 7.143 3.318 1.00 0.00 H new ATOM 0 HA ASP A 11 6.354 8.383 4.860 1.00 0.00 H new ATOM 0 HB2 ASP A 11 7.980 6.525 4.313 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.950 7.058 2.644 1.00 0.00 H new ATOM 157 N LYS A 12 5.932 8.453 1.554 1.00 0.00 N ATOM 158 CA LYS A 12 5.578 9.300 0.426 1.00 0.00 C ATOM 159 C LYS A 12 4.079 9.252 0.162 1.00 0.00 C ATOM 160 O LYS A 12 3.468 10.256 -0.201 1.00 0.00 O ATOM 161 CB LYS A 12 6.294 8.815 -0.843 1.00 0.00 C ATOM 162 CG LYS A 12 7.815 8.833 -0.785 1.00 0.00 C ATOM 163 CD LYS A 12 8.377 7.804 0.174 1.00 0.00 C ATOM 164 CE LYS A 12 9.892 7.863 0.244 1.00 0.00 C ATOM 165 NZ LYS A 12 10.379 9.136 0.837 1.00 0.00 N ATOM 0 H LYS A 12 6.046 7.467 1.320 1.00 0.00 H new ATOM 0 HA LYS A 12 5.879 10.318 0.671 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.968 7.797 -1.056 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.972 9.435 -1.680 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.214 8.650 -1.783 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.151 9.825 -0.484 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.961 7.969 1.168 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.067 6.807 -0.140 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.259 7.025 0.836 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.305 7.750 -0.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.354 9.010 1.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.357 9.886 0.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.767 9.404 1.634 1.00 0.00 H new ATOM 179 N GLY A 13 3.496 8.082 0.366 1.00 0.00 N ATOM 180 CA GLY A 13 2.095 7.890 0.058 1.00 0.00 C ATOM 181 C GLY A 13 1.289 7.382 1.226 1.00 0.00 C ATOM 182 O GLY A 13 0.721 8.154 1.996 1.00 0.00 O ATOM 0 H GLY A 13 3.969 7.260 0.740 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.672 8.836 -0.282 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.006 7.186 -0.769 1.00 0.00 H new ATOM 186 N GLY A 14 1.241 6.067 1.340 1.00 0.00 N ATOM 187 CA GLY A 14 0.446 5.425 2.361 1.00 0.00 C ATOM 188 C GLY A 14 1.015 4.081 2.753 1.00 0.00 C ATOM 189 O GLY A 14 2.115 3.729 2.338 1.00 0.00 O ATOM 0 H GLY A 14 1.748 5.423 0.732 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.395 6.068 3.240 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.574 5.296 2.000 1.00 0.00 H new ATOM 193 N HIS A 15 0.245 3.300 3.493 1.00 0.00 N ATOM 194 CA HIS A 15 0.752 2.077 4.100 1.00 0.00 C ATOM 195 C HIS A 15 0.601 0.897 3.149 1.00 0.00 C ATOM 196 O HIS A 15 -0.188 0.938 2.205 1.00 0.00 O ATOM 197 CB HIS A 15 -0.007 1.788 5.403 1.00 0.00 C ATOM 198 CG HIS A 15 -1.388 1.262 5.196 1.00 0.00 C ATOM 199 ND1 HIS A 15 -1.832 0.086 5.747 1.00 0.00 N ATOM 200 CD2 HIS A 15 -2.427 1.763 4.489 1.00 0.00 C ATOM 201 CE1 HIS A 15 -3.080 -0.116 5.391 1.00 0.00 C ATOM 202 NE2 HIS A 15 -3.466 0.888 4.628 1.00 0.00 N ATOM 0 H HIS A 15 -0.738 3.491 3.689 1.00 0.00 H new ATOM 0 HA HIS A 15 1.811 2.216 4.317 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.561 1.067 5.990 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -0.062 2.705 5.990 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -1.280 -0.534 6.340 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.433 2.682 3.922 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.688 -0.962 5.675 1.00 0.00 H new ATOM 211 N CYS A 16 1.357 -0.153 3.413 1.00 0.00 N ATOM 212 CA CYS A 16 1.327 -1.344 2.584 1.00 0.00 C ATOM 213 C CYS A 16 0.110 -2.191 2.916 1.00 0.00 C ATOM 214 O CYS A 16 -0.177 -2.456 4.086 1.00 0.00 O ATOM 215 CB CYS A 16 2.607 -2.153 2.781 1.00 0.00 C ATOM 216 SG CYS A 16 4.120 -1.239 2.334 1.00 0.00 S ATOM 0 H CYS A 16 2.003 -0.205 4.200 1.00 0.00 H new ATOM 0 HA CYS A 16 1.261 -1.041 1.539 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.674 -2.464 3.824 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.550 -3.061 2.181 1.00 0.00 H new ATOM 221 N VAL A 17 -0.612 -2.598 1.886 1.00 0.00 N ATOM 222 CA VAL A 17 -1.803 -3.404 2.064 1.00 0.00 C ATOM 223 C VAL A 17 -1.673 -4.716 1.323 1.00 0.00 C ATOM 224 O VAL A 17 -1.157 -4.775 0.204 1.00 0.00 O ATOM 225 CB VAL A 17 -3.084 -2.671 1.598 1.00 0.00 C ATOM 226 CG1 VAL A 17 -3.287 -1.387 2.380 1.00 0.00 C ATOM 227 CG2 VAL A 17 -3.051 -2.385 0.103 1.00 0.00 C ATOM 0 H VAL A 17 -0.391 -2.381 0.914 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.897 -3.594 3.133 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.928 -3.332 1.793 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.193 -0.890 2.034 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.382 -1.618 3.441 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.432 -0.729 2.227 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.966 -1.870 -0.189 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.191 -1.757 -0.128 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.972 -3.324 -0.445 1.00 0.00 H new ATOM 237 N SER A 18 -2.119 -5.765 1.978 1.00 0.00 N ATOM 238 CA SER A 18 -2.089 -7.090 1.416 1.00 0.00 C ATOM 239 C SER A 18 -3.112 -7.194 0.288 1.00 0.00 C ATOM 240 O SER A 18 -4.111 -6.477 0.303 1.00 0.00 O ATOM 241 CB SER A 18 -2.352 -8.105 2.527 1.00 0.00 C ATOM 242 OG SER A 18 -3.590 -7.864 3.179 1.00 0.00 O ATOM 0 H SER A 18 -2.513 -5.719 2.918 1.00 0.00 H new ATOM 0 HA SER A 18 -1.110 -7.303 0.987 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.352 -9.111 2.108 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.543 -8.063 3.256 1.00 0.00 H new ATOM 0 HG SER A 18 -3.725 -8.533 3.882 1.00 0.00 H new ATOM 248 N PRO A 19 -2.851 -8.052 -0.719 1.00 0.00 N ATOM 249 CA PRO A 19 -3.692 -8.195 -1.917 1.00 0.00 C ATOM 250 C PRO A 19 -5.202 -8.050 -1.671 1.00 0.00 C ATOM 251 O PRO A 19 -5.903 -7.396 -2.443 1.00 0.00 O ATOM 252 CB PRO A 19 -3.366 -9.612 -2.367 1.00 0.00 C ATOM 253 CG PRO A 19 -1.927 -9.774 -2.035 1.00 0.00 C ATOM 254 CD PRO A 19 -1.686 -8.963 -0.785 1.00 0.00 C ATOM 0 HA PRO A 19 -3.483 -7.407 -2.641 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.981 -10.347 -1.847 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -3.546 -9.743 -3.434 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.682 -10.823 -1.871 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.298 -9.424 -2.853 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.626 -9.599 0.098 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.749 -8.409 -0.843 1.00 0.00 H new ATOM 262 N LYS A 20 -5.695 -8.646 -0.592 1.00 0.00 N ATOM 263 CA LYS A 20 -7.129 -8.669 -0.323 1.00 0.00 C ATOM 264 C LYS A 20 -7.547 -7.529 0.615 1.00 0.00 C ATOM 265 O LYS A 20 -8.297 -7.733 1.569 1.00 0.00 O ATOM 266 CB LYS A 20 -7.524 -10.024 0.276 1.00 0.00 C ATOM 267 CG LYS A 20 -9.023 -10.294 0.268 1.00 0.00 C ATOM 268 CD LYS A 20 -9.586 -10.298 -1.144 1.00 0.00 C ATOM 269 CE LYS A 20 -11.079 -10.579 -1.150 1.00 0.00 C ATOM 270 NZ LYS A 20 -11.856 -9.503 -0.476 1.00 0.00 N ATOM 0 H LYS A 20 -5.125 -9.119 0.110 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.652 -8.525 -1.268 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.020 -10.815 -0.279 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.162 -10.075 1.303 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.222 -11.255 0.742 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.533 -9.535 0.861 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.395 -9.334 -1.615 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.071 -11.052 -1.740 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.423 -10.683 -2.179 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.270 -11.529 -0.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.871 -9.647 -0.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.672 -9.531 0.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.568 -8.578 -0.854 1.00 0.00 H new ATOM 284 N ILE A 21 -7.044 -6.332 0.356 1.00 0.00 N ATOM 285 CA ILE A 21 -7.446 -5.153 1.114 1.00 0.00 C ATOM 286 C ILE A 21 -8.091 -4.127 0.190 1.00 0.00 C ATOM 287 O ILE A 21 -7.639 -3.928 -0.939 1.00 0.00 O ATOM 288 CB ILE A 21 -6.239 -4.507 1.833 1.00 0.00 C ATOM 289 CG1 ILE A 21 -5.607 -5.495 2.815 1.00 0.00 C ATOM 290 CG2 ILE A 21 -6.651 -3.231 2.559 1.00 0.00 C ATOM 291 CD1 ILE A 21 -6.525 -5.929 3.941 1.00 0.00 C ATOM 0 H ILE A 21 -6.356 -6.149 -0.374 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.166 -5.474 1.866 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.500 -4.244 1.076 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.283 -6.379 2.265 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.714 -5.041 3.244 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.782 -2.798 3.056 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.051 -2.516 1.840 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.414 -3.465 3.301 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.999 -6.629 4.590 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.830 -5.056 4.519 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.407 -6.414 3.524 1.00 0.00 H new ATOM 303 N ARG A 22 -9.161 -3.502 0.661 1.00 0.00 N ATOM 304 CA ARG A 22 -9.836 -2.466 -0.091 1.00 0.00 C ATOM 305 C ARG A 22 -8.992 -1.196 -0.101 1.00 0.00 C ATOM 306 O ARG A 22 -8.717 -0.614 0.949 1.00 0.00 O ATOM 307 CB ARG A 22 -11.209 -2.205 0.525 1.00 0.00 C ATOM 308 CG ARG A 22 -12.002 -1.116 -0.165 1.00 0.00 C ATOM 309 CD ARG A 22 -11.886 0.208 0.571 1.00 0.00 C ATOM 310 NE ARG A 22 -12.345 0.097 1.953 1.00 0.00 N ATOM 311 CZ ARG A 22 -13.044 1.033 2.588 1.00 0.00 C ATOM 312 NH1 ARG A 22 -13.409 2.142 1.958 1.00 0.00 N ATOM 313 NH2 ARG A 22 -13.388 0.851 3.855 1.00 0.00 N ATOM 0 H ARG A 22 -9.580 -3.701 1.570 1.00 0.00 H new ATOM 0 HA ARG A 22 -9.972 -2.790 -1.123 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.786 -3.129 0.502 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -11.079 -1.936 1.573 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -11.645 -0.997 -1.188 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -13.050 -1.410 -0.225 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -10.849 0.543 0.557 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -12.473 0.966 0.052 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.114 -0.755 2.465 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.154 2.281 0.980 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -13.945 2.856 2.451 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.116 -0.005 4.339 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -13.924 1.567 4.346 1.00 0.00 H new ATOM 327 N CYS A 23 -8.577 -0.779 -1.284 1.00 0.00 N ATOM 328 CA CYS A 23 -7.720 0.385 -1.418 1.00 0.00 C ATOM 329 C CYS A 23 -8.517 1.593 -1.889 1.00 0.00 C ATOM 330 O CYS A 23 -9.404 1.474 -2.738 1.00 0.00 O ATOM 331 CB CYS A 23 -6.594 0.099 -2.409 1.00 0.00 C ATOM 332 SG CYS A 23 -5.211 1.281 -2.300 1.00 0.00 S ATOM 0 H CYS A 23 -8.820 -1.230 -2.166 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.294 0.606 -0.439 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.215 -0.908 -2.235 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.998 0.117 -3.421 1.00 0.00 H new ATOM 337 N LEU A 24 -8.197 2.752 -1.328 1.00 0.00 N ATOM 338 CA LEU A 24 -8.833 4.000 -1.723 1.00 0.00 C ATOM 339 C LEU A 24 -8.056 4.666 -2.851 1.00 0.00 C ATOM 340 O LEU A 24 -8.609 4.953 -3.913 1.00 0.00 O ATOM 341 CB LEU A 24 -8.952 4.950 -0.531 1.00 0.00 C ATOM 342 CG LEU A 24 -10.231 4.800 0.299 1.00 0.00 C ATOM 343 CD1 LEU A 24 -10.356 3.395 0.867 1.00 0.00 C ATOM 344 CD2 LEU A 24 -10.255 5.832 1.413 1.00 0.00 C ATOM 0 H LEU A 24 -7.496 2.853 -0.594 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.836 3.768 -2.081 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.094 4.796 0.123 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.894 5.975 -0.897 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.085 4.970 -0.356 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.273 3.319 1.451 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.385 2.674 0.050 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.500 3.184 1.507 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.168 5.716 1.997 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -9.390 5.689 2.061 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.224 6.833 0.982 1.00 0.00 H new ATOM 356 N GLU A 25 -6.776 4.911 -2.620 1.00 0.00 N ATOM 357 CA GLU A 25 -5.921 5.479 -3.647 1.00 0.00 C ATOM 358 C GLU A 25 -4.618 4.699 -3.717 1.00 0.00 C ATOM 359 O GLU A 25 -3.792 4.771 -2.807 1.00 0.00 O ATOM 360 CB GLU A 25 -5.646 6.956 -3.356 1.00 0.00 C ATOM 361 CG GLU A 25 -4.862 7.663 -4.453 1.00 0.00 C ATOM 362 CD GLU A 25 -5.652 7.813 -5.739 1.00 0.00 C ATOM 363 OE1 GLU A 25 -6.356 8.834 -5.886 1.00 0.00 O ATOM 364 OE2 GLU A 25 -5.567 6.919 -6.609 1.00 0.00 O ATOM 0 H GLU A 25 -6.308 4.726 -1.733 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.428 5.410 -4.610 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.596 7.471 -3.211 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.094 7.036 -2.419 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.561 8.649 -4.100 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -3.948 7.105 -4.657 1.00 0.00 H new ATOM 371 N GLU A 26 -4.442 3.936 -4.784 1.00 0.00 N ATOM 372 CA GLU A 26 -3.239 3.141 -4.940 1.00 0.00 C ATOM 373 C GLU A 26 -2.031 4.030 -5.182 1.00 0.00 C ATOM 374 O GLU A 26 -2.073 4.969 -5.978 1.00 0.00 O ATOM 375 CB GLU A 26 -3.376 2.138 -6.078 1.00 0.00 C ATOM 376 CG GLU A 26 -4.470 1.108 -5.863 1.00 0.00 C ATOM 377 CD GLU A 26 -4.538 0.096 -6.987 1.00 0.00 C ATOM 378 OE1 GLU A 26 -3.576 -0.682 -7.153 1.00 0.00 O ATOM 379 OE2 GLU A 26 -5.560 0.068 -7.707 1.00 0.00 O ATOM 0 H GLU A 26 -5.112 3.852 -5.548 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.095 2.589 -4.011 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.576 2.678 -7.003 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.425 1.621 -6.210 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.297 0.589 -4.920 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.431 1.615 -5.776 1.00 0.00 H new ATOM 386 N GLN A 27 -0.964 3.722 -4.486 1.00 0.00 N ATOM 387 CA GLN A 27 0.261 4.485 -4.557 1.00 0.00 C ATOM 388 C GLN A 27 1.411 3.539 -4.883 1.00 0.00 C ATOM 389 O GLN A 27 1.347 2.339 -4.579 1.00 0.00 O ATOM 390 CB GLN A 27 0.495 5.185 -3.214 1.00 0.00 C ATOM 391 CG GLN A 27 0.981 6.622 -3.323 1.00 0.00 C ATOM 392 CD GLN A 27 2.418 6.729 -3.787 1.00 0.00 C ATOM 393 OE1 GLN A 27 2.692 6.834 -4.984 1.00 0.00 O ATOM 394 NE2 GLN A 27 3.346 6.690 -2.842 1.00 0.00 N ATOM 0 H GLN A 27 -0.920 2.927 -3.848 1.00 0.00 H new ATOM 0 HA GLN A 27 0.196 5.243 -5.337 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.435 5.172 -2.646 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.225 4.611 -2.643 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.340 7.164 -4.018 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.882 7.108 -2.352 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.074 6.602 -1.863 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.333 6.748 -3.094 1.00 0.00 H new ATOM 403 N LEU A 28 2.444 4.068 -5.511 1.00 0.00 N ATOM 404 CA LEU A 28 3.600 3.271 -5.874 1.00 0.00 C ATOM 405 C LEU A 28 4.738 3.489 -4.883 1.00 0.00 C ATOM 406 O LEU A 28 5.032 4.617 -4.483 1.00 0.00 O ATOM 407 CB LEU A 28 4.036 3.565 -7.320 1.00 0.00 C ATOM 408 CG LEU A 28 3.929 5.025 -7.782 1.00 0.00 C ATOM 409 CD1 LEU A 28 5.039 5.877 -7.192 1.00 0.00 C ATOM 410 CD2 LEU A 28 3.953 5.099 -9.300 1.00 0.00 C ATOM 0 H LEU A 28 2.506 5.050 -5.781 1.00 0.00 H new ATOM 0 HA LEU A 28 3.323 2.218 -5.827 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.071 3.245 -7.436 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.435 2.950 -7.990 1.00 0.00 H new ATOM 0 HG LEU A 28 2.980 5.422 -7.422 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.933 6.905 -7.540 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.976 5.854 -6.104 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.006 5.485 -7.508 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.876 6.140 -9.615 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.887 4.676 -9.670 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.113 4.535 -9.705 1.00 0.00 H new ATOM 422 N GLY A 29 5.350 2.398 -4.464 1.00 0.00 N ATOM 423 CA GLY A 29 6.405 2.468 -3.482 1.00 0.00 C ATOM 424 C GLY A 29 7.092 1.132 -3.320 1.00 0.00 C ATOM 425 O GLY A 29 6.857 0.212 -4.106 1.00 0.00 O ATOM 0 H GLY A 29 5.133 1.456 -4.790 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.134 3.221 -3.781 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.993 2.786 -2.524 1.00 0.00 H new ATOM 429 N LEU A 30 7.923 1.016 -2.302 1.00 0.00 N ATOM 430 CA LEU A 30 8.627 -0.227 -2.037 1.00 0.00 C ATOM 431 C LEU A 30 8.065 -0.929 -0.809 1.00 0.00 C ATOM 432 O LEU A 30 8.383 -0.578 0.328 1.00 0.00 O ATOM 433 CB LEU A 30 10.125 0.023 -1.845 1.00 0.00 C ATOM 434 CG LEU A 30 10.972 0.063 -3.122 1.00 0.00 C ATOM 435 CD1 LEU A 30 10.890 -1.258 -3.868 1.00 0.00 C ATOM 436 CD2 LEU A 30 10.550 1.215 -4.015 1.00 0.00 C ATOM 0 H LEU A 30 8.128 1.767 -1.643 1.00 0.00 H new ATOM 0 HA LEU A 30 8.483 -0.872 -2.904 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.250 0.970 -1.321 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.522 -0.756 -1.194 1.00 0.00 H new ATOM 0 HG LEU A 30 12.011 0.223 -2.833 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.499 -1.205 -4.770 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.258 -2.060 -3.229 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.854 -1.458 -4.141 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.165 1.222 -4.915 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.503 1.095 -4.293 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.678 2.156 -3.480 1.00 0.00 H new ATOM 448 N CYS A 31 7.216 -1.911 -1.050 1.00 0.00 N ATOM 449 CA CYS A 31 6.725 -2.776 0.006 1.00 0.00 C ATOM 450 C CYS A 31 7.416 -4.120 -0.102 1.00 0.00 C ATOM 451 O CYS A 31 7.405 -4.731 -1.174 1.00 0.00 O ATOM 452 CB CYS A 31 5.216 -2.979 -0.106 1.00 0.00 C ATOM 453 SG CYS A 31 4.245 -1.449 0.085 1.00 0.00 S ATOM 0 H CYS A 31 6.850 -2.130 -1.976 1.00 0.00 H new ATOM 0 HA CYS A 31 6.939 -2.309 0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.990 -3.421 -1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.899 -3.695 0.652 1.00 0.00 H new ATOM 458 N PRO A 32 8.036 -4.611 0.972 1.00 0.00 N ATOM 459 CA PRO A 32 8.715 -5.882 0.925 1.00 0.00 C ATOM 460 C PRO A 32 7.829 -6.995 1.457 1.00 0.00 C ATOM 461 O PRO A 32 7.785 -7.223 2.662 1.00 0.00 O ATOM 462 CB PRO A 32 9.881 -5.625 1.874 1.00 0.00 C ATOM 463 CG PRO A 32 9.319 -4.706 2.924 1.00 0.00 C ATOM 464 CD PRO A 32 8.128 -3.999 2.304 1.00 0.00 C ATOM 0 HA PRO A 32 9.004 -6.198 -0.077 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.246 -6.553 2.314 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.722 -5.166 1.354 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.016 -5.269 3.807 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.070 -3.985 3.247 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.219 -4.156 2.884 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.285 -2.922 2.243 1.00 0.00 H new ATOM 472 N LEU A 33 7.214 -7.723 0.533 1.00 0.00 N ATOM 473 CA LEU A 33 6.303 -8.831 0.821 1.00 0.00 C ATOM 474 C LEU A 33 5.825 -9.395 -0.518 1.00 0.00 C ATOM 475 O LEU A 33 6.549 -9.304 -1.510 1.00 0.00 O ATOM 476 CB LEU A 33 5.100 -8.383 1.684 1.00 0.00 C ATOM 477 CG LEU A 33 5.379 -8.200 3.186 1.00 0.00 C ATOM 478 CD1 LEU A 33 4.116 -7.857 3.947 1.00 0.00 C ATOM 479 CD2 LEU A 33 6.031 -9.442 3.771 1.00 0.00 C ATOM 0 H LEU A 33 7.337 -7.557 -0.466 1.00 0.00 H new ATOM 0 HA LEU A 33 6.828 -9.592 1.398 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.724 -7.440 1.287 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.303 -9.117 1.570 1.00 0.00 H new ATOM 0 HG LEU A 33 6.070 -7.364 3.290 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.350 -7.735 5.005 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.698 -6.928 3.558 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.389 -8.660 3.827 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.218 -9.288 4.834 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.368 -10.297 3.639 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.975 -9.632 3.260 1.00 0.00 H new ATOM 491 N LYS A 34 4.628 -9.973 -0.563 1.00 0.00 N ATOM 492 CA LYS A 34 4.092 -10.515 -1.808 1.00 0.00 C ATOM 493 C LYS A 34 3.548 -9.413 -2.727 1.00 0.00 C ATOM 494 O LYS A 34 4.229 -8.426 -3.009 1.00 0.00 O ATOM 495 CB LYS A 34 2.988 -11.531 -1.515 1.00 0.00 C ATOM 496 CG LYS A 34 3.465 -12.764 -0.760 1.00 0.00 C ATOM 497 CD LYS A 34 2.345 -13.778 -0.571 1.00 0.00 C ATOM 498 CE LYS A 34 1.196 -13.206 0.246 1.00 0.00 C ATOM 499 NZ LYS A 34 0.106 -14.194 0.446 1.00 0.00 N ATOM 0 H LYS A 34 4.013 -10.078 0.244 1.00 0.00 H new ATOM 0 HA LYS A 34 4.915 -11.008 -2.325 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.204 -11.043 -0.935 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.539 -11.846 -2.457 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.288 -13.228 -1.304 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.854 -12.466 0.214 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.975 -14.096 -1.546 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.738 -14.665 -0.074 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.570 -12.878 1.216 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.798 -12.325 -0.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.655 -13.762 1.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.269 -14.489 -0.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.478 -15.025 0.949 1.00 0.00 H new ATOM 513 N ARG A 35 2.311 -9.585 -3.176 1.00 0.00 N ATOM 514 CA ARG A 35 1.668 -8.669 -4.114 1.00 0.00 C ATOM 515 C ARG A 35 1.108 -7.434 -3.412 1.00 0.00 C ATOM 516 O ARG A 35 0.061 -6.912 -3.791 1.00 0.00 O ATOM 517 CB ARG A 35 0.562 -9.395 -4.882 1.00 0.00 C ATOM 518 CG ARG A 35 1.082 -10.462 -5.831 1.00 0.00 C ATOM 519 CD ARG A 35 1.480 -9.884 -7.184 1.00 0.00 C ATOM 520 NE ARG A 35 2.443 -8.785 -7.073 1.00 0.00 N ATOM 521 CZ ARG A 35 3.707 -8.850 -7.497 1.00 0.00 C ATOM 522 NH1 ARG A 35 4.174 -9.968 -8.036 1.00 0.00 N ATOM 523 NH2 ARG A 35 4.503 -7.793 -7.384 1.00 0.00 N ATOM 0 H ARG A 35 1.720 -10.369 -2.899 1.00 0.00 H new ATOM 0 HA ARG A 35 2.428 -8.326 -4.816 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.122 -9.856 -4.169 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.014 -8.665 -5.450 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.943 -10.957 -5.382 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.315 -11.223 -5.974 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.908 -10.675 -7.800 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.587 -9.528 -7.698 1.00 0.00 H new ATOM 0 HE ARG A 35 2.127 -7.915 -6.644 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.567 -10.782 -8.128 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.141 -10.014 -8.359 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.149 -6.929 -6.973 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.469 -7.845 -7.709 1.00 0.00 H new ATOM 537 N TRP A 36 1.808 -6.977 -2.390 1.00 0.00 N ATOM 538 CA TRP A 36 1.312 -5.912 -1.532 1.00 0.00 C ATOM 539 C TRP A 36 1.337 -4.557 -2.229 1.00 0.00 C ATOM 540 O TRP A 36 2.339 -4.156 -2.822 1.00 0.00 O ATOM 541 CB TRP A 36 2.137 -5.859 -0.250 1.00 0.00 C ATOM 542 CG TRP A 36 1.765 -6.927 0.727 1.00 0.00 C ATOM 543 CD1 TRP A 36 1.745 -8.274 0.511 1.00 0.00 C ATOM 544 CD2 TRP A 36 1.348 -6.730 2.076 1.00 0.00 C ATOM 545 NE1 TRP A 36 1.339 -8.925 1.648 1.00 0.00 N ATOM 546 CE2 TRP A 36 1.088 -7.998 2.625 1.00 0.00 C ATOM 547 CE3 TRP A 36 1.168 -5.603 2.877 1.00 0.00 C ATOM 548 CZ2 TRP A 36 0.657 -8.166 3.939 1.00 0.00 C ATOM 549 CZ3 TRP A 36 0.741 -5.772 4.171 1.00 0.00 C ATOM 550 CH2 TRP A 36 0.488 -7.041 4.693 1.00 0.00 C ATOM 0 H TRP A 36 2.730 -7.329 -2.131 1.00 0.00 H new ATOM 0 HA TRP A 36 0.272 -6.134 -1.293 1.00 0.00 H new ATOM 0 HB2 TRP A 36 3.194 -5.955 -0.500 1.00 0.00 H new ATOM 0 HB3 TRP A 36 2.007 -4.884 0.219 1.00 0.00 H new ATOM 0 HD1 TRP A 36 2.010 -8.757 -0.418 1.00 0.00 H new ATOM 0 HE1 TRP A 36 1.240 -9.935 1.750 1.00 0.00 H new ATOM 0 HE3 TRP A 36 1.361 -4.615 2.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 0.464 -9.148 4.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.598 -4.904 4.798 1.00 0.00 H new ATOM 0 HH2 TRP A 36 0.151 -7.135 5.715 1.00 0.00 H new ATOM 561 N THR A 37 0.209 -3.872 -2.144 1.00 0.00 N ATOM 562 CA THR A 37 0.018 -2.570 -2.761 1.00 0.00 C ATOM 563 C THR A 37 0.311 -1.459 -1.751 1.00 0.00 C ATOM 564 O THR A 37 0.098 -1.640 -0.552 1.00 0.00 O ATOM 565 CB THR A 37 -1.442 -2.447 -3.262 1.00 0.00 C ATOM 566 OG1 THR A 37 -1.720 -3.472 -4.228 1.00 0.00 O ATOM 567 CG2 THR A 37 -1.722 -1.082 -3.871 1.00 0.00 C ATOM 0 H THR A 37 -0.610 -4.209 -1.638 1.00 0.00 H new ATOM 0 HA THR A 37 0.703 -2.470 -3.603 1.00 0.00 H new ATOM 0 HB THR A 37 -2.094 -2.567 -2.397 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.646 -3.387 -4.538 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.757 -1.040 -4.209 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.553 -0.308 -3.122 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.057 -0.918 -4.719 1.00 0.00 H new ATOM 575 N CYS A 38 0.806 -0.321 -2.218 1.00 0.00 N ATOM 576 CA CYS A 38 1.010 0.811 -1.339 1.00 0.00 C ATOM 577 C CYS A 38 -0.252 1.653 -1.351 1.00 0.00 C ATOM 578 O CYS A 38 -0.540 2.328 -2.327 1.00 0.00 O ATOM 579 CB CYS A 38 2.209 1.634 -1.802 1.00 0.00 C ATOM 580 SG CYS A 38 3.701 0.638 -2.120 1.00 0.00 S ATOM 0 H CYS A 38 1.070 -0.162 -3.190 1.00 0.00 H new ATOM 0 HA CYS A 38 1.216 0.466 -0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.941 2.171 -2.712 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.438 2.384 -1.045 1.00 0.00 H new ATOM 585 N CYS A 39 -1.027 1.592 -0.290 1.00 0.00 N ATOM 586 CA CYS A 39 -2.323 2.237 -0.292 1.00 0.00 C ATOM 587 C CYS A 39 -2.265 3.582 0.383 1.00 0.00 C ATOM 588 O CYS A 39 -1.905 3.681 1.556 1.00 0.00 O ATOM 589 CB CYS A 39 -3.354 1.388 0.424 1.00 0.00 C ATOM 590 SG CYS A 39 -5.055 1.679 -0.145 1.00 0.00 S ATOM 0 H CYS A 39 -0.787 1.109 0.576 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.610 2.365 -1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.107 0.336 0.283 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.298 1.588 1.494 1.00 0.00 H new ATOM 595 N LYS A 40 -2.623 4.610 -0.350 1.00 0.00 N ATOM 596 CA LYS A 40 -2.764 5.921 0.236 1.00 0.00 C ATOM 597 C LYS A 40 -4.124 5.992 0.931 1.00 0.00 C ATOM 598 O LYS A 40 -5.156 6.268 0.304 1.00 0.00 O ATOM 599 CB LYS A 40 -2.592 7.024 -0.818 1.00 0.00 C ATOM 600 CG LYS A 40 -2.052 8.331 -0.247 1.00 0.00 C ATOM 601 CD LYS A 40 -3.067 9.010 0.652 1.00 0.00 C ATOM 602 CE LYS A 40 -2.434 10.067 1.549 1.00 0.00 C ATOM 603 NZ LYS A 40 -1.593 9.463 2.621 1.00 0.00 N ATOM 0 H LYS A 40 -2.821 4.564 -1.350 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.979 6.087 0.973 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.916 6.670 -1.596 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.554 7.214 -1.294 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.141 8.133 0.317 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.782 9.001 -1.063 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.839 9.474 0.038 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.559 8.260 1.271 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.823 10.737 0.944 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.218 10.673 2.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.364 10.187 3.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.114 8.686 3.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.714 9.094 2.206 1.00 0.00 H new ATOM 617 N GLU A 41 -4.084 5.676 2.227 1.00 0.00 N ATOM 618 CA GLU A 41 -5.239 5.652 3.123 1.00 0.00 C ATOM 619 C GLU A 41 -6.189 4.493 2.826 1.00 0.00 C ATOM 620 O GLU A 41 -6.190 3.921 1.737 1.00 0.00 O ATOM 621 CB GLU A 41 -6.014 6.972 3.124 1.00 0.00 C ATOM 622 CG GLU A 41 -5.182 8.194 3.484 1.00 0.00 C ATOM 623 CD GLU A 41 -4.168 7.924 4.575 1.00 0.00 C ATOM 624 OE1 GLU A 41 -4.554 7.898 5.761 1.00 0.00 O ATOM 625 OE2 GLU A 41 -2.972 7.751 4.250 1.00 0.00 O ATOM 0 H GLU A 41 -3.215 5.421 2.697 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.822 5.504 4.119 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -6.450 7.123 2.136 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.842 6.892 3.829 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.662 8.547 2.593 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.846 8.996 3.805 1.00 0.00 H new ATOM 632 N ILE A 42 -6.994 4.160 3.827 1.00 0.00 N ATOM 633 CA ILE A 42 -7.924 3.041 3.757 1.00 0.00 C ATOM 634 C ILE A 42 -9.236 3.399 4.444 1.00 0.00 C ATOM 635 O ILE A 42 -10.284 2.824 4.083 1.00 0.00 O ATOM 636 CB ILE A 42 -7.343 1.778 4.424 1.00 0.00 C ATOM 637 CG1 ILE A 42 -6.681 2.152 5.760 1.00 0.00 C ATOM 638 CG2 ILE A 42 -6.372 1.078 3.484 1.00 0.00 C ATOM 639 CD1 ILE A 42 -6.018 0.999 6.482 1.00 0.00 C ATOM 640 OXT ILE A 42 -9.214 4.267 5.342 1.00 0.00 O ATOM 0 H ILE A 42 -7.020 4.662 4.715 1.00 0.00 H new ATOM 0 HA ILE A 42 -8.099 2.832 2.701 1.00 0.00 H new ATOM 0 HB ILE A 42 -8.149 1.076 4.635 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.935 2.925 5.576 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.436 2.587 6.415 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -5.971 0.189 3.971 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -6.894 0.788 2.572 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -5.555 1.755 3.235 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.579 1.357 7.413 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -6.761 0.232 6.703 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.236 0.576 5.851 1.00 0.00 H new TER 652 ILE A 42