USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 341 hydrogens (2 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 HIS : no HD1:sc= 0.158 K(o=0.16,f=-1.1) USER MOD Single : A 1 HIS N :NH3+ -172:sc= 1.21 (180deg=1.14) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.0706 K(o=-0.071,f=-1.9!) USER MOD Single : A 17 MET CE :methyl 173:sc= 0 (180deg=-0.0419) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0109) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.0303 X(o=-0.03,f=-0.03) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 19.527 -9.049 -6.008 1.00 0.00 N ATOM 2 CA HIS A 1 19.520 -7.904 -5.063 1.00 0.00 C ATOM 3 C HIS A 1 20.354 -6.755 -5.620 1.00 0.00 C ATOM 4 O HIS A 1 21.510 -6.959 -5.995 1.00 0.00 O ATOM 5 CB HIS A 1 20.018 -8.310 -3.666 1.00 0.00 C ATOM 6 CG HIS A 1 19.179 -9.374 -2.995 1.00 0.00 C ATOM 7 ND1 HIS A 1 17.989 -9.916 -3.494 1.00 0.00 N ATOM 8 CD2 HIS A 1 19.472 -9.978 -1.807 1.00 0.00 C ATOM 9 CE1 HIS A 1 17.590 -10.831 -2.591 1.00 0.00 C ATOM 10 NE2 HIS A 1 18.464 -10.888 -1.570 1.00 0.00 N ATOM 0 H1 HIS A 1 18.850 -9.770 -5.685 1.00 0.00 H new ATOM 0 H2 HIS A 1 19.255 -8.719 -6.956 1.00 0.00 H new ATOM 0 H3 HIS A 1 20.481 -9.462 -6.046 1.00 0.00 H new ATOM 0 HA HIS A 1 18.488 -7.572 -4.953 1.00 0.00 H new ATOM 0 HB2 HIS A 1 21.044 -8.670 -3.748 1.00 0.00 H new ATOM 0 HB3 HIS A 1 20.041 -7.426 -3.029 1.00 0.00 H new ATOM 0 HD2 HIS A 1 20.326 -9.782 -1.176 1.00 0.00 H new ATOM 0 HE1 HIS A 1 16.697 -11.433 -2.674 1.00 0.00 H new ATOM 0 HE2 HIS A 1 18.393 -11.501 -0.758 1.00 0.00 H new ATOM 20 N SER A 2 19.771 -5.551 -5.697 1.00 0.00 N ATOM 21 CA SER A 2 20.357 -4.320 -6.281 1.00 0.00 C ATOM 22 C SER A 2 20.863 -4.433 -7.738 1.00 0.00 C ATOM 23 O SER A 2 21.562 -3.545 -8.232 1.00 0.00 O ATOM 24 CB SER A 2 21.445 -3.750 -5.353 1.00 0.00 C ATOM 25 OG SER A 2 20.939 -3.551 -4.040 1.00 0.00 O ATOM 0 H SER A 2 18.830 -5.393 -5.337 1.00 0.00 H new ATOM 0 HA SER A 2 19.522 -3.623 -6.352 1.00 0.00 H new ATOM 0 HB2 SER A 2 22.294 -4.432 -5.320 1.00 0.00 H new ATOM 0 HB3 SER A 2 21.811 -2.804 -5.753 1.00 0.00 H new ATOM 0 HG SER A 2 21.648 -3.190 -3.467 1.00 0.00 H new ATOM 31 N ASP A 3 20.520 -5.515 -8.441 1.00 0.00 N ATOM 32 CA ASP A 3 20.942 -5.828 -9.814 1.00 0.00 C ATOM 33 C ASP A 3 20.160 -5.046 -10.885 1.00 0.00 C ATOM 34 O ASP A 3 20.736 -4.579 -11.872 1.00 0.00 O ATOM 35 CB ASP A 3 20.776 -7.341 -10.026 1.00 0.00 C ATOM 36 CG ASP A 3 19.342 -7.833 -9.778 1.00 0.00 C ATOM 37 OD1 ASP A 3 18.963 -7.967 -8.588 1.00 0.00 O ATOM 38 OD2 ASP A 3 18.592 -8.037 -10.760 1.00 0.00 O ATOM 0 H ASP A 3 19.910 -6.234 -8.051 1.00 0.00 H new ATOM 0 HA ASP A 3 21.982 -5.524 -9.930 1.00 0.00 H new ATOM 0 HB2 ASP A 3 21.068 -7.593 -11.045 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.456 -7.872 -9.359 1.00 0.00 H new ATOM 43 N GLY A 4 18.852 -4.882 -10.671 1.00 0.00 N ATOM 44 CA GLY A 4 17.955 -4.078 -11.508 1.00 0.00 C ATOM 45 C GLY A 4 16.485 -4.469 -11.392 1.00 0.00 C ATOM 46 O GLY A 4 15.628 -3.616 -11.156 1.00 0.00 O ATOM 0 H GLY A 4 18.372 -5.319 -9.885 1.00 0.00 H new ATOM 0 HA2 GLY A 4 18.064 -3.028 -11.236 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.265 -4.171 -12.549 1.00 0.00 H new ATOM 50 N ILE A 5 16.199 -5.771 -11.461 1.00 0.00 N ATOM 51 CA ILE A 5 14.886 -6.364 -11.199 1.00 0.00 C ATOM 52 C ILE A 5 14.370 -5.994 -9.804 1.00 0.00 C ATOM 53 O ILE A 5 13.184 -5.743 -9.596 1.00 0.00 O ATOM 54 CB ILE A 5 15.016 -7.881 -11.379 1.00 0.00 C ATOM 55 CG1 ILE A 5 15.186 -8.245 -12.867 1.00 0.00 C ATOM 56 CG2 ILE A 5 13.881 -8.660 -10.710 1.00 0.00 C ATOM 57 CD1 ILE A 5 13.926 -8.120 -13.731 1.00 0.00 C ATOM 0 H ILE A 5 16.902 -6.467 -11.710 1.00 0.00 H new ATOM 0 HA ILE A 5 14.149 -5.972 -11.900 1.00 0.00 H new ATOM 0 HB ILE A 5 15.923 -8.190 -10.859 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.960 -7.606 -13.292 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.548 -9.271 -12.932 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.028 -9.728 -10.872 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.878 -8.452 -9.640 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.927 -8.356 -11.141 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.160 -8.400 -14.758 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.151 -8.781 -13.342 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.570 -7.090 -13.708 1.00 0.00 H new ATOM 69 N PHE A 6 15.305 -5.899 -8.862 1.00 0.00 N ATOM 70 CA PHE A 6 15.091 -5.486 -7.471 1.00 0.00 C ATOM 71 C PHE A 6 14.385 -4.121 -7.358 1.00 0.00 C ATOM 72 O PHE A 6 13.592 -3.893 -6.442 1.00 0.00 O ATOM 73 CB PHE A 6 16.471 -5.465 -6.800 1.00 0.00 C ATOM 74 CG PHE A 6 16.467 -5.218 -5.305 1.00 0.00 C ATOM 75 CD1 PHE A 6 16.213 -6.281 -4.417 1.00 0.00 C ATOM 76 CD2 PHE A 6 16.769 -3.939 -4.797 1.00 0.00 C ATOM 77 CE1 PHE A 6 16.270 -6.069 -3.029 1.00 0.00 C ATOM 78 CE2 PHE A 6 16.822 -3.728 -3.407 1.00 0.00 C ATOM 79 CZ PHE A 6 16.574 -4.793 -2.523 1.00 0.00 C ATOM 0 H PHE A 6 16.282 -6.118 -9.054 1.00 0.00 H new ATOM 0 HA PHE A 6 14.423 -6.189 -6.973 1.00 0.00 H new ATOM 0 HB2 PHE A 6 16.963 -6.419 -6.992 1.00 0.00 H new ATOM 0 HB3 PHE A 6 17.075 -4.693 -7.276 1.00 0.00 H new ATOM 0 HD1 PHE A 6 15.974 -7.261 -4.803 1.00 0.00 H new ATOM 0 HD2 PHE A 6 16.960 -3.120 -5.475 1.00 0.00 H new ATOM 0 HE1 PHE A 6 16.080 -6.887 -2.350 1.00 0.00 H new ATOM 0 HE2 PHE A 6 17.053 -2.747 -3.019 1.00 0.00 H new ATOM 0 HZ PHE A 6 16.617 -4.631 -1.456 1.00 0.00 H new ATOM 89 N THR A 7 14.629 -3.235 -8.326 1.00 0.00 N ATOM 90 CA THR A 7 14.047 -1.878 -8.394 1.00 0.00 C ATOM 91 C THR A 7 12.614 -1.871 -8.917 1.00 0.00 C ATOM 92 O THR A 7 11.814 -1.008 -8.552 1.00 0.00 O ATOM 93 CB THR A 7 14.936 -0.942 -9.238 1.00 0.00 C ATOM 94 OG1 THR A 7 16.286 -1.049 -8.830 1.00 0.00 O ATOM 95 CG2 THR A 7 14.569 0.537 -9.099 1.00 0.00 C ATOM 0 H THR A 7 15.252 -3.439 -9.108 1.00 0.00 H new ATOM 0 HA THR A 7 14.010 -1.506 -7.370 1.00 0.00 H new ATOM 0 HB THR A 7 14.782 -1.258 -10.270 1.00 0.00 H new ATOM 0 HG1 THR A 7 16.841 -0.452 -9.374 1.00 0.00 H new ATOM 0 HG21 THR A 7 15.235 1.137 -9.720 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.539 0.688 -9.421 1.00 0.00 H new ATOM 0 HG23 THR A 7 14.672 0.841 -8.057 1.00 0.00 H new ATOM 103 N ASP A 8 12.247 -2.879 -9.704 1.00 0.00 N ATOM 104 CA ASP A 8 10.858 -3.112 -10.105 1.00 0.00 C ATOM 105 C ASP A 8 10.056 -3.836 -9.031 1.00 0.00 C ATOM 106 O ASP A 8 8.923 -3.454 -8.743 1.00 0.00 O ATOM 107 CB ASP A 8 10.785 -3.886 -11.423 1.00 0.00 C ATOM 108 CG ASP A 8 11.280 -3.063 -12.622 1.00 0.00 C ATOM 109 OD1 ASP A 8 10.687 -1.995 -12.910 1.00 0.00 O ATOM 110 OD2 ASP A 8 12.239 -3.497 -13.306 1.00 0.00 O ATOM 0 H ASP A 8 12.904 -3.560 -10.084 1.00 0.00 H new ATOM 0 HA ASP A 8 10.410 -2.128 -10.246 1.00 0.00 H new ATOM 0 HB2 ASP A 8 11.382 -4.794 -11.340 1.00 0.00 H new ATOM 0 HB3 ASP A 8 9.755 -4.196 -11.601 1.00 0.00 H new ATOM 115 N SER A 9 10.659 -4.822 -8.374 1.00 0.00 N ATOM 116 CA SER A 9 10.038 -5.522 -7.243 1.00 0.00 C ATOM 117 C SER A 9 9.695 -4.578 -6.082 1.00 0.00 C ATOM 118 O SER A 9 8.710 -4.791 -5.371 1.00 0.00 O ATOM 119 CB SER A 9 10.939 -6.657 -6.743 1.00 0.00 C ATOM 120 OG SER A 9 11.093 -7.650 -7.745 1.00 0.00 O ATOM 0 H SER A 9 11.592 -5.162 -8.607 1.00 0.00 H new ATOM 0 HA SER A 9 9.102 -5.940 -7.614 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.915 -6.259 -6.465 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.509 -7.102 -5.846 1.00 0.00 H new ATOM 0 HG SER A 9 11.672 -8.366 -7.410 1.00 0.00 H new ATOM 126 N TYR A 10 10.461 -3.494 -5.929 1.00 0.00 N ATOM 127 CA TYR A 10 10.170 -2.394 -5.005 1.00 0.00 C ATOM 128 C TYR A 10 8.915 -1.610 -5.420 1.00 0.00 C ATOM 129 O TYR A 10 8.028 -1.368 -4.600 1.00 0.00 O ATOM 130 CB TYR A 10 11.404 -1.479 -4.955 1.00 0.00 C ATOM 131 CG TYR A 10 11.355 -0.300 -3.995 1.00 0.00 C ATOM 132 CD1 TYR A 10 10.880 -0.457 -2.677 1.00 0.00 C ATOM 133 CD2 TYR A 10 11.855 0.951 -4.412 1.00 0.00 C ATOM 134 CE1 TYR A 10 10.902 0.631 -1.782 1.00 0.00 C ATOM 135 CE2 TYR A 10 11.880 2.041 -3.520 1.00 0.00 C ATOM 136 CZ TYR A 10 11.409 1.881 -2.198 1.00 0.00 C ATOM 137 OH TYR A 10 11.431 2.926 -1.327 1.00 0.00 O ATOM 0 H TYR A 10 11.322 -3.354 -6.457 1.00 0.00 H new ATOM 0 HA TYR A 10 9.959 -2.799 -4.015 1.00 0.00 H new ATOM 0 HB2 TYR A 10 12.268 -2.091 -4.695 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.578 -1.091 -5.959 1.00 0.00 H new ATOM 0 HD1 TYR A 10 10.498 -1.414 -2.352 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.221 1.074 -5.421 1.00 0.00 H new ATOM 0 HE1 TYR A 10 10.530 0.508 -0.775 1.00 0.00 H new ATOM 0 HE2 TYR A 10 12.259 2.998 -3.847 1.00 0.00 H new ATOM 0 HH TYR A 10 11.811 3.713 -1.770 1.00 0.00 H new ATOM 147 N SER A 11 8.795 -1.274 -6.707 1.00 0.00 N ATOM 148 CA SER A 11 7.604 -0.628 -7.285 1.00 0.00 C ATOM 149 C SER A 11 6.337 -1.497 -7.157 1.00 0.00 C ATOM 150 O SER A 11 5.272 -0.997 -6.778 1.00 0.00 O ATOM 151 CB SER A 11 7.873 -0.273 -8.752 1.00 0.00 C ATOM 152 OG SER A 11 6.837 0.546 -9.267 1.00 0.00 O ATOM 0 H SER A 11 9.532 -1.444 -7.391 1.00 0.00 H new ATOM 0 HA SER A 11 7.413 0.282 -6.716 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.829 0.244 -8.837 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.951 -1.185 -9.344 1.00 0.00 H new ATOM 0 HG SER A 11 7.027 0.763 -10.204 1.00 0.00 H new ATOM 158 N ARG A 12 6.450 -2.816 -7.383 1.00 0.00 N ATOM 159 CA ARG A 12 5.364 -3.799 -7.190 1.00 0.00 C ATOM 160 C ARG A 12 4.899 -3.933 -5.734 1.00 0.00 C ATOM 161 O ARG A 12 3.748 -4.306 -5.506 1.00 0.00 O ATOM 162 CB ARG A 12 5.795 -5.170 -7.744 1.00 0.00 C ATOM 163 CG ARG A 12 5.494 -5.370 -9.234 1.00 0.00 C ATOM 164 CD ARG A 12 6.421 -4.582 -10.156 1.00 0.00 C ATOM 165 NE ARG A 12 6.090 -4.790 -11.580 1.00 0.00 N ATOM 166 CZ ARG A 12 5.246 -4.090 -12.319 1.00 0.00 C ATOM 167 NH1 ARG A 12 4.563 -3.086 -11.843 1.00 0.00 N ATOM 168 NH2 ARG A 12 5.067 -4.393 -13.572 1.00 0.00 N ATOM 0 H ARG A 12 7.317 -3.241 -7.712 1.00 0.00 H new ATOM 0 HA ARG A 12 4.504 -3.422 -7.744 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.866 -5.294 -7.581 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.293 -5.953 -7.175 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.573 -6.431 -9.473 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.463 -5.075 -9.431 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.352 -3.520 -9.919 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.453 -4.882 -9.976 1.00 0.00 H new ATOM 0 HE ARG A 12 6.567 -5.562 -12.047 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.670 -2.814 -10.866 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.922 -2.572 -12.448 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.578 -5.172 -13.986 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.415 -3.851 -14.140 1.00 0.00 H new ATOM 182 N TYR A 13 5.743 -3.597 -4.756 1.00 0.00 N ATOM 183 CA TYR A 13 5.343 -3.498 -3.347 1.00 0.00 C ATOM 184 C TYR A 13 4.762 -2.116 -2.999 1.00 0.00 C ATOM 185 O TYR A 13 3.742 -2.029 -2.315 1.00 0.00 O ATOM 186 CB TYR A 13 6.539 -3.846 -2.450 1.00 0.00 C ATOM 187 CG TYR A 13 6.199 -3.885 -0.969 1.00 0.00 C ATOM 188 CD1 TYR A 13 5.282 -4.838 -0.484 1.00 0.00 C ATOM 189 CD2 TYR A 13 6.783 -2.959 -0.082 1.00 0.00 C ATOM 190 CE1 TYR A 13 4.938 -4.858 0.882 1.00 0.00 C ATOM 191 CE2 TYR A 13 6.450 -2.983 1.286 1.00 0.00 C ATOM 192 CZ TYR A 13 5.519 -3.929 1.771 1.00 0.00 C ATOM 193 OH TYR A 13 5.184 -3.952 3.088 1.00 0.00 O ATOM 0 H TYR A 13 6.727 -3.385 -4.918 1.00 0.00 H new ATOM 0 HA TYR A 13 4.542 -4.216 -3.170 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.936 -4.816 -2.749 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.330 -3.114 -2.613 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.842 -5.555 -1.161 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.488 -2.229 -0.452 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.229 -5.585 1.249 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.906 -2.278 1.965 1.00 0.00 H new ATOM 0 HH TYR A 13 5.674 -3.248 3.562 1.00 0.00 H new ATOM 203 N ARG A 14 5.333 -1.024 -3.522 1.00 0.00 N ATOM 204 CA ARG A 14 4.872 0.363 -3.291 1.00 0.00 C ATOM 205 C ARG A 14 3.403 0.614 -3.659 1.00 0.00 C ATOM 206 O ARG A 14 2.734 1.394 -2.980 1.00 0.00 O ATOM 207 CB ARG A 14 5.796 1.337 -4.022 1.00 0.00 C ATOM 208 CG ARG A 14 7.029 1.606 -3.148 1.00 0.00 C ATOM 209 CD ARG A 14 8.215 2.070 -3.979 1.00 0.00 C ATOM 210 NE ARG A 14 7.937 3.293 -4.758 1.00 0.00 N ATOM 211 CZ ARG A 14 8.675 3.772 -5.743 1.00 0.00 C ATOM 212 NH1 ARG A 14 9.789 3.206 -6.112 1.00 0.00 N ATOM 213 NH2 ARG A 14 8.303 4.843 -6.384 1.00 0.00 N ATOM 0 H ARG A 14 6.148 -1.075 -4.133 1.00 0.00 H new ATOM 0 HA ARG A 14 4.922 0.531 -2.215 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.099 0.920 -4.982 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.271 2.269 -4.230 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.788 2.363 -2.402 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.296 0.699 -2.606 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.063 2.252 -3.319 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.507 1.271 -4.661 1.00 0.00 H new ATOM 0 HE ARG A 14 7.097 3.817 -4.513 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.116 2.365 -5.636 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.334 3.603 -6.877 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.437 5.317 -6.126 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.877 5.208 -7.144 1.00 0.00 H new ATOM 227 N LYS A 15 2.872 -0.074 -4.676 1.00 0.00 N ATOM 228 CA LYS A 15 1.444 0.000 -5.051 1.00 0.00 C ATOM 229 C LYS A 15 0.513 -0.654 -4.020 1.00 0.00 C ATOM 230 O LYS A 15 -0.621 -0.210 -3.852 1.00 0.00 O ATOM 231 CB LYS A 15 1.213 -0.551 -6.471 1.00 0.00 C ATOM 232 CG LYS A 15 1.597 -2.031 -6.644 1.00 0.00 C ATOM 233 CD LYS A 15 1.323 -2.571 -8.054 1.00 0.00 C ATOM 234 CE LYS A 15 -0.180 -2.646 -8.358 1.00 0.00 C ATOM 235 NZ LYS A 15 -0.440 -3.243 -9.693 1.00 0.00 N ATOM 0 H LYS A 15 3.417 -0.701 -5.268 1.00 0.00 H new ATOM 0 HA LYS A 15 1.178 1.057 -5.055 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.161 -0.428 -6.730 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.788 0.047 -7.178 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.656 -2.153 -6.416 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.044 -2.629 -5.920 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.810 -1.930 -8.789 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.763 -3.563 -8.154 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.678 -3.239 -7.591 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.610 -1.645 -8.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.465 -3.278 -9.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.014 -2.663 -10.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.051 -4.207 -9.724 1.00 0.00 H new ATOM 249 N GLN A 16 1.004 -1.656 -3.291 1.00 0.00 N ATOM 250 CA GLN A 16 0.303 -2.278 -2.165 1.00 0.00 C ATOM 251 C GLN A 16 0.405 -1.420 -0.893 1.00 0.00 C ATOM 252 O GLN A 16 -0.575 -1.312 -0.158 1.00 0.00 O ATOM 253 CB GLN A 16 0.882 -3.678 -1.916 1.00 0.00 C ATOM 254 CG GLN A 16 0.858 -4.622 -3.131 1.00 0.00 C ATOM 255 CD GLN A 16 -0.533 -5.082 -3.560 1.00 0.00 C ATOM 256 OE1 GLN A 16 -1.449 -4.306 -3.798 1.00 0.00 O ATOM 257 NE2 GLN A 16 -0.741 -6.370 -3.711 1.00 0.00 N ATOM 0 H GLN A 16 1.920 -2.068 -3.470 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.754 -2.359 -2.418 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.913 -3.573 -1.578 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.326 -4.144 -1.103 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.334 -4.119 -3.973 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.461 -5.501 -2.902 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.009 -7.034 -3.518 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.653 -6.706 -4.021 1.00 0.00 H new ATOM 266 N MET A 17 1.535 -0.739 -0.655 1.00 0.00 N ATOM 267 CA MET A 17 1.701 0.207 0.459 1.00 0.00 C ATOM 268 C MET A 17 0.675 1.342 0.406 1.00 0.00 C ATOM 269 O MET A 17 0.055 1.685 1.414 1.00 0.00 O ATOM 270 CB MET A 17 3.113 0.806 0.437 1.00 0.00 C ATOM 271 CG MET A 17 4.217 -0.227 0.658 1.00 0.00 C ATOM 272 SD MET A 17 5.899 0.462 0.663 1.00 0.00 S ATOM 273 CE MET A 17 5.905 1.321 2.262 1.00 0.00 C ATOM 0 H MET A 17 2.368 -0.830 -1.236 1.00 0.00 H new ATOM 0 HA MET A 17 1.544 -0.352 1.381 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.275 1.300 -0.521 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.185 1.574 1.207 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.041 -0.731 1.608 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.150 -0.985 -0.122 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.908 1.692 2.472 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.208 2.159 2.228 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.602 0.629 3.048 1.00 0.00 H new ATOM 283 N ALA A 18 0.449 1.871 -0.798 1.00 0.00 N ATOM 284 CA ALA A 18 -0.584 2.868 -1.090 1.00 0.00 C ATOM 285 C ALA A 18 -2.009 2.395 -0.727 1.00 0.00 C ATOM 286 O ALA A 18 -2.847 3.208 -0.335 1.00 0.00 O ATOM 287 CB ALA A 18 -0.476 3.260 -2.568 1.00 0.00 C ATOM 0 H ALA A 18 0.994 1.611 -1.620 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.409 3.739 -0.459 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.238 4.002 -2.804 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.511 3.679 -2.762 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.624 2.377 -3.190 1.00 0.00 H new ATOM 293 N VAL A 19 -2.276 1.086 -0.814 1.00 0.00 N ATOM 294 CA VAL A 19 -3.552 0.456 -0.429 1.00 0.00 C ATOM 295 C VAL A 19 -3.648 0.230 1.085 1.00 0.00 C ATOM 296 O VAL A 19 -4.704 0.495 1.659 1.00 0.00 O ATOM 297 CB VAL A 19 -3.764 -0.852 -1.224 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.954 -1.688 -0.740 1.00 0.00 C ATOM 299 CG2 VAL A 19 -4.003 -0.527 -2.704 1.00 0.00 C ATOM 0 H VAL A 19 -1.593 0.414 -1.164 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.359 1.143 -0.685 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.857 -1.437 -1.071 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.037 -2.589 -1.348 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.803 -1.966 0.303 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.870 -1.104 -0.831 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.152 -1.452 -3.260 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.889 0.101 -2.800 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.138 0.002 -3.105 1.00 0.00 H new ATOM 309 N LYS A 20 -2.564 -0.173 1.773 1.00 0.00 N ATOM 310 CA LYS A 20 -2.574 -0.436 3.238 1.00 0.00 C ATOM 311 C LYS A 20 -2.998 0.785 4.040 1.00 0.00 C ATOM 312 O LYS A 20 -3.667 0.674 5.066 1.00 0.00 O ATOM 313 CB LYS A 20 -1.206 -0.904 3.767 1.00 0.00 C ATOM 314 CG LYS A 20 -0.536 -2.074 3.042 1.00 0.00 C ATOM 315 CD LYS A 20 -1.480 -3.114 2.458 1.00 0.00 C ATOM 316 CE LYS A 20 -2.076 -3.918 3.604 1.00 0.00 C ATOM 317 NZ LYS A 20 -2.964 -5.007 3.122 1.00 0.00 N ATOM 0 H LYS A 20 -1.655 -0.327 1.337 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.303 -1.235 3.372 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.524 -0.054 3.738 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.326 -1.180 4.815 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.079 -1.674 2.236 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.138 -2.572 3.739 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.270 -2.630 1.884 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.944 -3.770 1.773 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.272 -4.345 4.203 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.641 -3.253 4.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.348 -5.528 3.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.747 -4.599 2.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.420 -5.657 2.520 1.00 0.00 H new ATOM 331 N LYS A 21 -2.629 1.950 3.516 1.00 0.00 N ATOM 332 CA LYS A 21 -2.970 3.282 4.050 1.00 0.00 C ATOM 333 C LYS A 21 -4.479 3.564 4.059 1.00 0.00 C ATOM 334 O LYS A 21 -4.963 4.237 4.969 1.00 0.00 O ATOM 335 CB LYS A 21 -2.207 4.350 3.253 1.00 0.00 C ATOM 336 CG LYS A 21 -0.702 4.305 3.574 1.00 0.00 C ATOM 337 CD LYS A 21 0.147 5.038 2.533 1.00 0.00 C ATOM 338 CE LYS A 21 -0.215 6.518 2.374 1.00 0.00 C ATOM 339 NZ LYS A 21 0.157 7.325 3.567 1.00 0.00 N ATOM 0 H LYS A 21 -2.060 2.003 2.671 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.665 3.311 5.096 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.360 4.191 2.186 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.604 5.338 3.488 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.531 4.749 4.554 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.379 3.266 3.634 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.198 4.958 2.813 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.035 4.540 1.570 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.289 6.920 1.495 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.287 6.610 2.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.108 8.318 3.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.344 6.961 4.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.183 7.261 3.723 1.00 0.00 H new ATOM 353 N TYR A 22 -5.233 3.016 3.105 1.00 0.00 N ATOM 354 CA TYR A 22 -6.698 3.090 3.094 1.00 0.00 C ATOM 355 C TYR A 22 -7.345 2.110 4.083 1.00 0.00 C ATOM 356 O TYR A 22 -8.285 2.502 4.774 1.00 0.00 O ATOM 357 CB TYR A 22 -7.229 2.867 1.673 1.00 0.00 C ATOM 358 CG TYR A 22 -7.049 4.070 0.764 1.00 0.00 C ATOM 359 CD1 TYR A 22 -7.866 5.206 0.938 1.00 0.00 C ATOM 360 CD2 TYR A 22 -6.067 4.062 -0.245 1.00 0.00 C ATOM 361 CE1 TYR A 22 -7.696 6.332 0.108 1.00 0.00 C ATOM 362 CE2 TYR A 22 -5.893 5.185 -1.077 1.00 0.00 C ATOM 363 CZ TYR A 22 -6.709 6.325 -0.901 1.00 0.00 C ATOM 364 OH TYR A 22 -6.548 7.417 -1.699 1.00 0.00 O ATOM 0 H TYR A 22 -4.844 2.505 2.313 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.975 4.091 3.424 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.719 2.010 1.233 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.288 2.616 1.725 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.623 5.213 1.708 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.444 3.190 -0.382 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.322 7.202 0.244 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.137 5.175 -1.848 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.827 7.250 -2.341 1.00 0.00 H new ATOM 374 N LEU A 23 -6.834 0.880 4.235 1.00 0.00 N ATOM 375 CA LEU A 23 -7.262 -0.031 5.308 1.00 0.00 C ATOM 376 C LEU A 23 -7.029 0.572 6.702 1.00 0.00 C ATOM 377 O LEU A 23 -7.910 0.534 7.563 1.00 0.00 O ATOM 378 CB LEU A 23 -6.575 -1.410 5.176 1.00 0.00 C ATOM 379 CG LEU A 23 -7.060 -2.334 4.040 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.582 -2.381 3.916 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.508 -1.940 2.674 1.00 0.00 C ATOM 0 H LEU A 23 -6.117 0.490 3.623 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.336 -0.176 5.196 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.506 -1.243 5.043 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.700 -1.941 6.120 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.680 -3.315 4.325 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.860 -3.048 3.100 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.012 -2.749 4.848 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.962 -1.380 3.712 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.885 -2.628 1.917 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.824 -0.925 2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.419 -1.985 2.695 1.00 0.00 H new ATOM 393 N ALA A 24 -5.875 1.205 6.900 1.00 0.00 N ATOM 394 CA ALA A 24 -5.543 1.936 8.122 1.00 0.00 C ATOM 395 C ALA A 24 -6.478 3.133 8.387 1.00 0.00 C ATOM 396 O ALA A 24 -6.784 3.432 9.544 1.00 0.00 O ATOM 397 CB ALA A 24 -4.081 2.384 8.041 1.00 0.00 C ATOM 0 H ALA A 24 -5.130 1.225 6.203 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.686 1.264 8.968 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.817 2.931 8.946 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.437 1.510 7.945 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.946 3.030 7.174 1.00 0.00 H new ATOM 403 N ALA A 25 -6.975 3.794 7.339 1.00 0.00 N ATOM 404 CA ALA A 25 -7.959 4.868 7.465 1.00 0.00 C ATOM 405 C ALA A 25 -9.321 4.390 8.004 1.00 0.00 C ATOM 406 O ALA A 25 -9.952 5.120 8.773 1.00 0.00 O ATOM 407 CB ALA A 25 -8.115 5.575 6.112 1.00 0.00 C ATOM 0 H ALA A 25 -6.704 3.597 6.376 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.583 5.571 8.209 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.848 6.376 6.203 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.156 5.993 5.807 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.452 4.858 5.363 1.00 0.00 H new ATOM 413 N VAL A 26 -9.768 3.171 7.665 1.00 0.00 N ATOM 414 CA VAL A 26 -11.040 2.610 8.190 1.00 0.00 C ATOM 415 C VAL A 26 -10.894 2.229 9.661 1.00 0.00 C ATOM 416 O VAL A 26 -11.778 2.511 10.471 1.00 0.00 O ATOM 417 CB VAL A 26 -11.646 1.450 7.355 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.134 1.440 5.916 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.438 0.022 7.887 1.00 0.00 C ATOM 0 H VAL A 26 -9.272 2.547 7.029 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.769 3.415 8.096 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.709 1.682 7.427 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.588 0.610 5.374 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.398 2.379 5.429 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.050 1.324 5.916 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -11.910 -0.691 7.211 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.371 -0.191 7.951 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.885 -0.066 8.877 1.00 0.00 H new ATOM 429 N LEU A 27 -9.738 1.667 10.024 1.00 0.00 N ATOM 430 CA LEU A 27 -9.343 1.439 11.418 1.00 0.00 C ATOM 431 C LEU A 27 -9.283 2.765 12.202 1.00 0.00 C ATOM 432 O LEU A 27 -9.688 2.822 13.363 1.00 0.00 O ATOM 433 CB LEU A 27 -7.986 0.716 11.411 1.00 0.00 C ATOM 434 CG LEU A 27 -8.047 -0.825 11.389 1.00 0.00 C ATOM 435 CD1 LEU A 27 -9.045 -1.436 10.403 1.00 0.00 C ATOM 436 CD2 LEU A 27 -6.663 -1.343 11.005 1.00 0.00 C ATOM 0 H LEU A 27 -9.040 1.353 9.349 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.083 0.820 11.925 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.422 1.051 10.541 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -7.426 1.026 12.293 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.379 -1.119 12.385 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.005 -2.523 10.471 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.051 -1.094 10.645 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.791 -1.126 9.389 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.676 -2.433 10.981 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.392 -0.962 10.020 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.931 -1.005 11.739 1.00 0.00 H new ATOM 448 N GLY A 28 -8.864 3.850 11.545 1.00 0.00 N ATOM 449 CA GLY A 28 -8.914 5.220 12.056 1.00 0.00 C ATOM 450 C GLY A 28 -10.322 5.726 12.387 1.00 0.00 C ATOM 451 O GLY A 28 -10.493 6.418 13.392 1.00 0.00 O ATOM 0 H GLY A 28 -8.466 3.795 10.608 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.300 5.282 12.954 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.467 5.886 11.318 1.00 0.00 H new ATOM 455 N LYS A 29 -11.350 5.351 11.608 1.00 0.00 N ATOM 456 CA LYS A 29 -12.755 5.673 11.933 1.00 0.00 C ATOM 457 C LYS A 29 -13.199 4.964 13.213 1.00 0.00 C ATOM 458 O LYS A 29 -13.881 5.560 14.048 1.00 0.00 O ATOM 459 CB LYS A 29 -13.715 5.303 10.782 1.00 0.00 C ATOM 460 CG LYS A 29 -13.355 5.846 9.389 1.00 0.00 C ATOM 461 CD LYS A 29 -13.106 7.361 9.347 1.00 0.00 C ATOM 462 CE LYS A 29 -12.754 7.846 7.932 1.00 0.00 C ATOM 463 NZ LYS A 29 -13.914 7.780 7.003 1.00 0.00 N ATOM 0 H LYS A 29 -11.236 4.822 10.744 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.800 6.752 12.083 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.772 4.216 10.721 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.712 5.660 11.041 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.462 5.333 9.031 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -14.162 5.603 8.697 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.995 7.885 9.699 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.295 7.614 10.030 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.391 8.873 7.983 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.940 7.239 7.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.644 8.180 6.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.203 6.789 6.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.707 8.325 7.398 1.00 0.00 H new ATOM 477 N ARG A 30 -12.773 3.711 13.402 1.00 0.00 N ATOM 478 CA ARG A 30 -13.105 2.902 14.592 1.00 0.00 C ATOM 479 C ARG A 30 -12.357 3.354 15.845 1.00 0.00 C ATOM 480 O ARG A 30 -12.934 3.348 16.930 1.00 0.00 O ATOM 481 CB ARG A 30 -12.859 1.405 14.320 1.00 0.00 C ATOM 482 CG ARG A 30 -13.664 0.822 13.143 1.00 0.00 C ATOM 483 CD ARG A 30 -15.183 0.954 13.326 1.00 0.00 C ATOM 484 NE ARG A 30 -15.922 0.336 12.207 1.00 0.00 N ATOM 485 CZ ARG A 30 -16.272 -0.933 12.078 1.00 0.00 C ATOM 486 NH1 ARG A 30 -15.974 -1.839 12.967 1.00 0.00 N ATOM 487 NH2 ARG A 30 -16.939 -1.325 11.029 1.00 0.00 N ATOM 0 H ARG A 30 -12.182 3.220 12.731 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.166 3.057 14.789 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.797 1.255 14.125 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.100 0.842 15.221 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.370 1.328 12.224 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -13.409 -0.231 13.023 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -15.479 0.482 14.263 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -15.451 2.008 13.401 1.00 0.00 H new ATOM 0 HE ARG A 30 -16.194 0.959 11.446 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.450 -1.580 13.803 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -16.265 -2.807 12.826 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.192 -0.653 10.305 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -17.208 -2.304 10.932 1.00 0.00 H new ATOM 501 N TYR A 31 -11.120 3.825 15.700 1.00 0.00 N ATOM 502 CA TYR A 31 -10.322 4.397 16.790 1.00 0.00 C ATOM 503 C TYR A 31 -11.001 5.607 17.458 1.00 0.00 C ATOM 504 O TYR A 31 -10.872 5.804 18.669 1.00 0.00 O ATOM 505 CB TYR A 31 -8.931 4.759 16.249 1.00 0.00 C ATOM 506 CG TYR A 31 -7.962 5.260 17.304 1.00 0.00 C ATOM 507 CD1 TYR A 31 -7.338 4.346 18.175 1.00 0.00 C ATOM 508 CD2 TYR A 31 -7.692 6.640 17.420 1.00 0.00 C ATOM 509 CE1 TYR A 31 -6.445 4.808 19.163 1.00 0.00 C ATOM 510 CE2 TYR A 31 -6.799 7.105 18.406 1.00 0.00 C ATOM 511 CZ TYR A 31 -6.174 6.188 19.281 1.00 0.00 C ATOM 512 OH TYR A 31 -5.311 6.628 20.236 1.00 0.00 O ATOM 0 H TYR A 31 -10.632 3.821 14.804 1.00 0.00 H new ATOM 0 HA TYR A 31 -10.228 3.647 17.575 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -8.502 3.881 15.766 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.041 5.524 15.480 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.544 3.290 18.086 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.170 7.341 16.752 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.968 4.105 19.830 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.592 8.161 18.493 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.234 7.603 20.183 1.00 0.00 H new ATOM 522 N LYS A 32 -11.783 6.380 16.691 1.00 0.00 N ATOM 523 CA LYS A 32 -12.602 7.497 17.194 1.00 0.00 C ATOM 524 C LYS A 32 -13.770 6.986 18.019 1.00 0.00 C ATOM 525 O LYS A 32 -13.944 7.349 19.178 1.00 0.00 O ATOM 526 CB LYS A 32 -13.133 8.331 16.028 1.00 0.00 C ATOM 527 CG LYS A 32 -11.971 8.994 15.301 1.00 0.00 C ATOM 528 CD LYS A 32 -12.485 9.625 14.017 1.00 0.00 C ATOM 529 CE LYS A 32 -11.270 10.275 13.361 1.00 0.00 C ATOM 530 NZ LYS A 32 -11.630 11.018 12.127 1.00 0.00 N ATOM 0 H LYS A 32 -11.867 6.245 15.683 1.00 0.00 H new ATOM 0 HA LYS A 32 -11.968 8.117 17.828 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -13.691 7.697 15.339 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -13.825 9.089 16.396 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -11.513 9.752 15.936 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -11.199 8.258 15.076 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -12.929 8.875 13.362 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -13.259 10.364 14.226 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.798 10.956 14.069 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.535 9.507 13.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.775 11.443 11.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.057 10.364 11.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.311 11.768 12.360 1.00 0.00 H new ATOM 544 N GLN A 33 -14.538 6.096 17.404 1.00 0.00 N ATOM 545 CA GLN A 33 -15.727 5.462 18.000 1.00 0.00 C ATOM 546 C GLN A 33 -15.442 4.786 19.349 1.00 0.00 C ATOM 547 O GLN A 33 -16.162 5.019 20.321 1.00 0.00 O ATOM 548 CB GLN A 33 -16.322 4.439 17.037 1.00 0.00 C ATOM 549 CG GLN A 33 -16.946 5.140 15.826 1.00 0.00 C ATOM 550 CD GLN A 33 -17.973 4.255 15.148 1.00 0.00 C ATOM 551 OE1 GLN A 33 -17.671 3.403 14.322 1.00 0.00 O ATOM 552 NE2 GLN A 33 -19.229 4.415 15.495 1.00 0.00 N ATOM 0 H GLN A 33 -14.354 5.781 16.452 1.00 0.00 H new ATOM 0 HA GLN A 33 -16.439 6.266 18.186 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -15.546 3.749 16.705 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -17.078 3.845 17.550 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -17.417 6.070 16.144 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -16.165 5.406 15.114 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -19.482 5.124 16.183 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -19.952 3.830 15.077 1.00 0.00 H new ATOM 561 N ARG A 34 -14.358 4.004 19.435 1.00 0.00 N ATOM 562 CA ARG A 34 -13.867 3.347 20.664 1.00 0.00 C ATOM 563 C ARG A 34 -13.496 4.296 21.812 1.00 0.00 C ATOM 564 O ARG A 34 -13.339 3.840 22.946 1.00 0.00 O ATOM 565 CB ARG A 34 -12.694 2.425 20.297 1.00 0.00 C ATOM 566 CG ARG A 34 -13.106 1.218 19.433 1.00 0.00 C ATOM 567 CD ARG A 34 -13.931 0.165 20.190 1.00 0.00 C ATOM 568 NE ARG A 34 -15.371 0.497 20.234 1.00 0.00 N ATOM 569 CZ ARG A 34 -16.263 0.067 21.110 1.00 0.00 C ATOM 570 NH1 ARG A 34 -15.955 -0.754 22.075 1.00 0.00 N ATOM 571 NH2 ARG A 34 -17.501 0.462 21.033 1.00 0.00 N ATOM 0 H ARG A 34 -13.774 3.801 18.624 1.00 0.00 H new ATOM 0 HA ARG A 34 -14.702 2.772 21.065 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -11.941 3.004 19.762 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -12.227 2.063 21.213 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -13.684 1.574 18.580 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -12.208 0.745 19.035 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -13.800 -0.806 19.713 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -13.551 0.074 21.208 1.00 0.00 H new ATOM 0 HE ARG A 34 -15.714 1.127 19.509 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -14.996 -1.088 22.174 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -16.673 -1.062 22.731 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -17.786 1.106 20.295 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -18.186 0.128 21.711 1.00 0.00 H new ATOM 585 N VAL A 35 -13.400 5.597 21.542 1.00 0.00 N ATOM 586 CA VAL A 35 -13.155 6.659 22.543 1.00 0.00 C ATOM 587 C VAL A 35 -14.417 7.497 22.780 1.00 0.00 C ATOM 588 O VAL A 35 -14.765 7.766 23.932 1.00 0.00 O ATOM 589 CB VAL A 35 -11.951 7.532 22.137 1.00 0.00 C ATOM 590 CG1 VAL A 35 -11.703 8.689 23.114 1.00 0.00 C ATOM 591 CG2 VAL A 35 -10.662 6.697 22.083 1.00 0.00 C ATOM 0 H VAL A 35 -13.492 5.962 20.594 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.904 6.182 23.491 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.200 7.936 21.156 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -10.844 9.270 22.779 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -12.584 9.330 23.149 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.505 8.289 24.109 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -9.827 7.335 21.794 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -10.467 6.266 23.065 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -10.777 5.897 21.352 1.00 0.00 H new ATOM 601 N LYS A 36 -15.171 7.836 21.724 1.00 0.00 N ATOM 602 CA LYS A 36 -16.477 8.524 21.800 1.00 0.00 C ATOM 603 C LYS A 36 -17.544 7.744 22.579 1.00 0.00 C ATOM 604 O LYS A 36 -18.415 8.344 23.209 1.00 0.00 O ATOM 605 CB LYS A 36 -16.965 8.862 20.379 1.00 0.00 C ATOM 606 CG LYS A 36 -16.114 9.964 19.727 1.00 0.00 C ATOM 607 CD LYS A 36 -16.543 10.208 18.273 1.00 0.00 C ATOM 608 CE LYS A 36 -15.683 11.276 17.583 1.00 0.00 C ATOM 609 NZ LYS A 36 -15.920 12.637 18.134 1.00 0.00 N ATOM 0 H LYS A 36 -14.885 7.636 20.766 1.00 0.00 H new ATOM 0 HA LYS A 36 -16.320 9.442 22.367 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -16.932 7.965 19.761 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -18.006 9.183 20.420 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -16.211 10.888 20.298 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -15.062 9.680 19.756 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -16.475 9.274 17.715 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -17.588 10.517 18.252 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -14.630 11.019 17.696 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -15.898 11.277 16.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -15.317 13.323 17.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -16.919 12.895 18.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -15.690 12.646 19.148 1.00 0.00 H new ATOM 623 N ASN A 37 -17.421 6.419 22.609 1.00 0.00 N ATOM 624 CA ASN A 37 -18.218 5.496 23.430 1.00 0.00 C ATOM 625 C ASN A 37 -18.007 5.656 24.957 1.00 0.00 C ATOM 626 O ASN A 37 -18.787 5.124 25.752 1.00 0.00 O ATOM 627 CB ASN A 37 -17.901 4.062 22.955 1.00 0.00 C ATOM 628 CG ASN A 37 -18.800 3.009 23.589 1.00 0.00 C ATOM 629 OD1 ASN A 37 -20.018 3.051 23.483 1.00 0.00 O ATOM 630 ND2 ASN A 37 -18.233 2.020 24.245 1.00 0.00 N ATOM 0 H ASN A 37 -16.732 5.932 22.036 1.00 0.00 H new ATOM 0 HA ASN A 37 -19.273 5.732 23.288 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -18.004 4.014 21.871 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -16.861 3.831 23.187 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -18.809 1.290 24.664 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -17.218 1.983 24.334 1.00 0.00 H new ATOM 637 N LYS A 38 -16.969 6.395 25.372 1.00 0.00 N ATOM 638 CA LYS A 38 -16.525 6.581 26.769 1.00 0.00 C ATOM 639 C LYS A 38 -16.337 8.061 27.160 1.00 0.00 C ATOM 640 O LYS A 38 -15.876 8.365 28.260 1.00 0.00 O ATOM 641 CB LYS A 38 -15.229 5.775 26.994 1.00 0.00 C ATOM 642 CG LYS A 38 -15.410 4.261 26.771 1.00 0.00 C ATOM 643 CD LYS A 38 -14.172 3.446 27.173 1.00 0.00 C ATOM 644 CE LYS A 38 -12.953 3.776 26.302 1.00 0.00 C ATOM 645 NZ LYS A 38 -11.779 2.943 26.670 1.00 0.00 N ATOM 0 H LYS A 38 -16.383 6.907 24.712 1.00 0.00 H new ATOM 0 HA LYS A 38 -17.315 6.209 27.421 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.457 6.145 26.320 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.874 5.946 28.010 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -16.269 3.914 27.345 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -15.634 4.078 25.720 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.933 3.643 28.218 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -14.397 2.383 27.092 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -13.200 3.615 25.253 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.701 4.831 26.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.973 3.192 26.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -11.529 3.116 27.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -12.013 1.938 26.541 1.00 0.00 H new HETATM 659 N NH2 A 39 -16.692 9.002 26.297 1.00 0.00 N TER 662 NH2 A 39