USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 200 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 HIS : no HD1:sc= -1.33 K(o=-1.2,f=-4.1!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.144 USER MOD Set 2.1: A 12 CYS SG : rot 163:sc= 0.347 USER MOD Set 2.2: A 14 THR OG1 : rot 150:sc= 0.197 USER MOD Set 2.3: A 17 CYS SG : rot 177:sc= 0.5 USER MOD Set 2.4: A 30 HIS :FLIP no HE2:sc= -0.905 F(o=-3.4,f=-2.5) USER MOD Set 2.5: A 36 CYS SG : rot -7:sc= -2.64! USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= 1.43 (180deg=1.27) USER MOD Single : A 20 SER OG : rot 83:sc= 1.27 USER MOD Single : A 26 ASN : amide:sc= -0.0729 K(o=-0.073,f=-1.2) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N LEU A 10 -3.311 -7.905 -9.431 1.00 0.00 N ATOM 16 CA LEU A 10 -4.374 -8.705 -8.842 1.00 0.00 C ATOM 17 C LEU A 10 -3.969 -9.205 -7.459 1.00 0.00 C ATOM 18 O LEU A 10 -4.810 -9.660 -6.684 1.00 0.00 O ATOM 19 CB LEU A 10 -4.709 -9.896 -9.743 1.00 0.00 C ATOM 20 CG LEU A 10 -5.139 -9.538 -11.167 1.00 0.00 C ATOM 21 CD1 LEU A 10 -5.324 -10.800 -11.999 1.00 0.00 C ATOM 22 CD2 LEU A 10 -6.423 -8.723 -11.143 1.00 0.00 C ATOM 0 HA LEU A 10 -5.257 -8.073 -8.743 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.836 -10.546 -9.797 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.507 -10.472 -9.274 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.355 -8.935 -11.625 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.630 -10.528 -13.009 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.384 -11.350 -12.040 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.091 -11.427 -11.544 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.716 -8.476 -12.163 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.214 -9.304 -10.669 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.260 -7.804 -10.580 1.00 0.00 H new ATOM 34 N LYS A 11 -2.680 -9.115 -7.161 1.00 0.00 N ATOM 35 CA LYS A 11 -2.150 -9.551 -5.879 1.00 0.00 C ATOM 36 C LYS A 11 -0.805 -8.882 -5.628 1.00 0.00 C ATOM 37 O LYS A 11 -0.150 -8.427 -6.562 1.00 0.00 O ATOM 38 CB LYS A 11 -1.999 -11.081 -5.858 1.00 0.00 C ATOM 39 CG LYS A 11 -2.219 -11.713 -4.487 1.00 0.00 C ATOM 40 CD LYS A 11 -0.920 -11.855 -3.704 1.00 0.00 C ATOM 41 CE LYS A 11 -0.043 -12.972 -4.255 1.00 0.00 C ATOM 42 NZ LYS A 11 1.261 -13.058 -3.543 1.00 0.00 N ATOM 0 H LYS A 11 -1.977 -8.740 -7.798 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.843 -9.263 -5.089 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.708 -11.514 -6.563 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.001 -11.341 -6.209 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.920 -11.104 -3.916 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.676 -12.695 -4.610 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.372 -10.913 -3.737 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.147 -12.055 -2.657 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.568 -13.923 -4.166 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.134 -12.804 -5.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.740 -13.944 -3.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.858 -12.250 -3.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.098 -13.040 -2.516 1.00 0.00 H new ATOM 56 N CYS A 12 -0.414 -8.792 -4.368 1.00 0.00 N ATOM 57 CA CYS A 12 0.861 -8.193 -4.011 1.00 0.00 C ATOM 58 C CYS A 12 2.002 -9.028 -4.589 1.00 0.00 C ATOM 59 O CYS A 12 1.970 -10.258 -4.507 1.00 0.00 O ATOM 60 CB CYS A 12 0.988 -8.103 -2.489 1.00 0.00 C ATOM 61 SG CYS A 12 -0.579 -7.793 -1.644 1.00 0.00 S ATOM 0 H CYS A 12 -0.961 -9.126 -3.575 1.00 0.00 H new ATOM 0 HA CYS A 12 0.914 -7.186 -4.426 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.415 -9.033 -2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.689 -7.307 -2.239 1.00 0.00 H new ATOM 0 HG CYS A 12 -0.456 -8.082 -0.383 1.00 0.00 H new ATOM 67 N PRO A 13 3.011 -8.375 -5.196 1.00 0.00 N ATOM 68 CA PRO A 13 4.163 -9.061 -5.797 1.00 0.00 C ATOM 69 C PRO A 13 4.875 -9.982 -4.809 1.00 0.00 C ATOM 70 O PRO A 13 5.490 -10.973 -5.203 1.00 0.00 O ATOM 71 CB PRO A 13 5.090 -7.920 -6.242 1.00 0.00 C ATOM 72 CG PRO A 13 4.570 -6.690 -5.576 1.00 0.00 C ATOM 73 CD PRO A 13 3.106 -6.918 -5.354 1.00 0.00 C ATOM 0 HA PRO A 13 3.857 -9.710 -6.617 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.121 -8.117 -5.949 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.082 -7.810 -7.326 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.083 -6.513 -4.631 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.736 -5.811 -6.199 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.747 -6.393 -4.469 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.512 -6.565 -6.197 1.00 0.00 H new ATOM 81 N THR A 14 4.779 -9.649 -3.526 1.00 0.00 N ATOM 82 CA THR A 14 5.392 -10.440 -2.472 1.00 0.00 C ATOM 83 C THR A 14 4.778 -11.841 -2.422 1.00 0.00 C ATOM 84 O THR A 14 3.582 -11.993 -2.159 1.00 0.00 O ATOM 85 CB THR A 14 5.206 -9.743 -1.115 1.00 0.00 C ATOM 86 OG1 THR A 14 4.257 -8.675 -1.251 1.00 0.00 O ATOM 87 CG2 THR A 14 6.524 -9.183 -0.612 1.00 0.00 C ATOM 0 H THR A 14 4.276 -8.827 -3.192 1.00 0.00 H new ATOM 0 HA THR A 14 6.457 -10.533 -2.687 1.00 0.00 H new ATOM 0 HB THR A 14 4.841 -10.477 -0.396 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.781 -8.550 -0.403 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.368 -8.694 0.350 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.243 -9.994 -0.495 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.909 -8.458 -1.329 1.00 0.00 H new ATOM 95 N PRO A 15 5.583 -12.880 -2.692 1.00 0.00 N ATOM 96 CA PRO A 15 5.115 -14.272 -2.700 1.00 0.00 C ATOM 97 C PRO A 15 4.502 -14.703 -1.369 1.00 0.00 C ATOM 98 O PRO A 15 3.511 -15.431 -1.340 1.00 0.00 O ATOM 99 CB PRO A 15 6.385 -15.081 -2.986 1.00 0.00 C ATOM 100 CG PRO A 15 7.328 -14.118 -3.621 1.00 0.00 C ATOM 101 CD PRO A 15 7.016 -12.779 -3.023 1.00 0.00 C ATOM 0 HA PRO A 15 4.322 -14.419 -3.434 1.00 0.00 H new ATOM 0 HB2 PRO A 15 6.803 -15.494 -2.068 1.00 0.00 H new ATOM 0 HB3 PRO A 15 6.176 -15.921 -3.648 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.363 -14.400 -3.428 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.199 -14.102 -4.703 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.620 -12.583 -2.137 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.210 -11.969 -3.726 1.00 0.00 H new ATOM 109 N GLY A 16 5.076 -14.228 -0.273 1.00 0.00 N ATOM 110 CA GLY A 16 4.578 -14.598 1.037 1.00 0.00 C ATOM 111 C GLY A 16 3.388 -13.770 1.481 1.00 0.00 C ATOM 112 O GLY A 16 2.811 -14.024 2.539 1.00 0.00 O ATOM 0 H GLY A 16 5.876 -13.595 -0.267 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.296 -15.651 1.027 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.380 -14.490 1.767 1.00 0.00 H new ATOM 116 N CYS A 17 3.006 -12.789 0.674 1.00 0.00 N ATOM 117 CA CYS A 17 1.886 -11.927 1.012 1.00 0.00 C ATOM 118 C CYS A 17 0.602 -12.415 0.365 1.00 0.00 C ATOM 119 O CYS A 17 0.582 -12.775 -0.815 1.00 0.00 O ATOM 120 CB CYS A 17 2.172 -10.486 0.586 1.00 0.00 C ATOM 121 SG CYS A 17 1.028 -9.269 1.281 1.00 0.00 S ATOM 0 H CYS A 17 3.455 -12.572 -0.216 1.00 0.00 H new ATOM 0 HA CYS A 17 1.757 -11.959 2.094 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.188 -10.225 0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.133 -10.426 -0.502 1.00 0.00 H new ATOM 0 HG CYS A 17 1.388 -8.075 0.912 1.00 0.00 H new ATOM 127 N ASP A 18 -0.462 -12.433 1.157 1.00 0.00 N ATOM 128 CA ASP A 18 -1.770 -12.857 0.686 1.00 0.00 C ATOM 129 C ASP A 18 -2.609 -11.643 0.301 1.00 0.00 C ATOM 130 O ASP A 18 -3.545 -11.742 -0.493 1.00 0.00 O ATOM 131 CB ASP A 18 -2.481 -13.683 1.762 1.00 0.00 C ATOM 132 CG ASP A 18 -2.888 -12.865 2.976 1.00 0.00 C ATOM 133 OD1 ASP A 18 -2.065 -12.057 3.467 1.00 0.00 O ATOM 134 OD2 ASP A 18 -4.032 -13.033 3.449 1.00 0.00 O ATOM 0 H ASP A 18 -0.441 -12.155 2.138 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.639 -13.483 -0.197 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.369 -14.144 1.329 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.825 -14.493 2.081 1.00 0.00 H new ATOM 139 N GLY A 19 -2.270 -10.498 0.880 1.00 0.00 N ATOM 140 CA GLY A 19 -2.974 -9.268 0.573 1.00 0.00 C ATOM 141 C GLY A 19 -4.136 -8.978 1.505 1.00 0.00 C ATOM 142 O GLY A 19 -4.988 -8.142 1.190 1.00 0.00 O ATOM 0 H GLY A 19 -1.516 -10.399 1.560 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.270 -8.437 0.616 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.345 -9.319 -0.451 1.00 0.00 H new ATOM 146 N SER A 20 -4.195 -9.659 2.638 1.00 0.00 N ATOM 147 CA SER A 20 -5.272 -9.433 3.590 1.00 0.00 C ATOM 148 C SER A 20 -4.716 -8.867 4.888 1.00 0.00 C ATOM 149 O SER A 20 -3.908 -9.506 5.559 1.00 0.00 O ATOM 150 CB SER A 20 -6.034 -10.726 3.865 1.00 0.00 C ATOM 151 OG SER A 20 -6.061 -11.556 2.713 1.00 0.00 O ATOM 0 H SER A 20 -3.517 -10.367 2.920 1.00 0.00 H new ATOM 0 HA SER A 20 -5.965 -8.712 3.156 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.565 -11.260 4.691 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.053 -10.493 4.174 1.00 0.00 H new ATOM 0 HG SER A 20 -5.227 -12.068 2.659 1.00 0.00 H new ATOM 157 N GLY A 21 -5.142 -7.664 5.227 1.00 0.00 N ATOM 158 CA GLY A 21 -4.675 -7.031 6.439 1.00 0.00 C ATOM 159 C GLY A 21 -3.860 -5.793 6.151 1.00 0.00 C ATOM 160 O GLY A 21 -3.940 -5.238 5.053 1.00 0.00 O ATOM 0 H GLY A 21 -5.805 -7.112 4.683 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.529 -6.766 7.062 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.072 -7.738 7.008 1.00 0.00 H new ATOM 164 N HIS A 22 -3.068 -5.367 7.127 1.00 0.00 N ATOM 165 CA HIS A 22 -2.235 -4.181 6.980 1.00 0.00 C ATOM 166 C HIS A 22 -1.269 -4.068 8.150 1.00 0.00 C ATOM 167 O HIS A 22 -1.466 -4.712 9.181 1.00 0.00 O ATOM 168 CB HIS A 22 -3.107 -2.926 6.912 1.00 0.00 C ATOM 169 CG HIS A 22 -2.472 -1.793 6.172 1.00 0.00 C ATOM 170 ND1 HIS A 22 -2.369 -0.540 6.726 1.00 0.00 N ATOM 171 CD2 HIS A 22 -1.937 -1.775 4.929 1.00 0.00 C ATOM 172 CE1 HIS A 22 -1.778 0.209 5.808 1.00 0.00 C ATOM 173 NE2 HIS A 22 -1.498 -0.498 4.705 1.00 0.00 N ATOM 0 H HIS A 22 -2.985 -5.828 8.033 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.667 -4.271 6.054 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -4.053 -3.177 6.432 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -3.340 -2.601 7.926 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.869 -2.608 4.245 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.550 1.257 5.933 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -1.044 -0.151 3.860 1.00 0.00 H new ATOM 181 N ILE A 23 -0.234 -3.252 7.994 1.00 0.00 N ATOM 182 CA ILE A 23 0.745 -3.057 9.055 1.00 0.00 C ATOM 183 C ILE A 23 0.221 -2.067 10.092 1.00 0.00 C ATOM 184 O ILE A 23 0.163 -2.370 11.284 1.00 0.00 O ATOM 185 CB ILE A 23 2.094 -2.545 8.505 1.00 0.00 C ATOM 186 CG1 ILE A 23 2.612 -3.475 7.402 1.00 0.00 C ATOM 187 CG2 ILE A 23 3.121 -2.435 9.628 1.00 0.00 C ATOM 188 CD1 ILE A 23 3.072 -4.824 7.910 1.00 0.00 C ATOM 0 H ILE A 23 -0.051 -2.716 7.146 1.00 0.00 H new ATOM 0 HA ILE A 23 0.908 -4.029 9.520 1.00 0.00 H new ATOM 0 HB ILE A 23 1.937 -1.554 8.079 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.823 -3.624 6.665 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.441 -2.988 6.888 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.066 -2.073 9.223 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.760 -1.738 10.384 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.272 -3.415 10.080 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.425 -5.427 7.073 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.883 -4.686 8.625 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.240 -5.332 8.398 1.00 0.00 H new ATOM 200 N THR A 24 -0.174 -0.889 9.626 1.00 0.00 N ATOM 201 CA THR A 24 -0.694 0.150 10.503 1.00 0.00 C ATOM 202 C THR A 24 -2.111 -0.181 10.964 1.00 0.00 C ATOM 203 O THR A 24 -2.554 0.271 12.021 1.00 0.00 O ATOM 204 CB THR A 24 -0.698 1.508 9.785 1.00 0.00 C ATOM 205 OG1 THR A 24 -0.273 1.335 8.427 1.00 0.00 O ATOM 206 CG2 THR A 24 0.215 2.506 10.482 1.00 0.00 C ATOM 0 H THR A 24 -0.143 -0.629 8.640 1.00 0.00 H new ATOM 0 HA THR A 24 -0.042 0.203 11.375 1.00 0.00 H new ATOM 0 HB THR A 24 -1.714 1.902 9.810 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.278 2.202 7.970 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.189 3.456 9.949 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.124 2.656 11.507 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.235 2.122 10.490 1.00 0.00 H new ATOM 214 N GLY A 25 -2.816 -0.975 10.164 1.00 0.00 N ATOM 215 CA GLY A 25 -4.173 -1.357 10.504 1.00 0.00 C ATOM 216 C GLY A 25 -5.189 -0.407 9.908 1.00 0.00 C ATOM 217 O GLY A 25 -6.187 -0.069 10.543 1.00 0.00 O ATOM 0 H GLY A 25 -2.470 -1.361 9.285 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.367 -2.368 10.146 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.285 -1.376 11.588 1.00 0.00 H new ATOM 221 N ASN A 26 -4.929 0.027 8.680 1.00 0.00 N ATOM 222 CA ASN A 26 -5.817 0.957 7.987 1.00 0.00 C ATOM 223 C ASN A 26 -6.406 0.307 6.741 1.00 0.00 C ATOM 224 O ASN A 26 -7.076 0.961 5.942 1.00 0.00 O ATOM 225 CB ASN A 26 -5.044 2.227 7.596 1.00 0.00 C ATOM 226 CG ASN A 26 -5.947 3.414 7.301 1.00 0.00 C ATOM 227 OD1 ASN A 26 -7.049 3.533 7.845 1.00 0.00 O ATOM 228 ND2 ASN A 26 -5.480 4.308 6.435 1.00 0.00 N ATOM 0 H ASN A 26 -4.108 -0.250 8.141 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.632 1.224 8.660 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.361 2.491 8.403 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.434 2.017 6.718 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.038 5.129 6.199 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.564 4.173 6.007 1.00 0.00 H new ATOM 235 N TYR A 27 -6.168 -0.990 6.585 1.00 0.00 N ATOM 236 CA TYR A 27 -6.658 -1.718 5.419 1.00 0.00 C ATOM 237 C TYR A 27 -7.161 -3.101 5.790 1.00 0.00 C ATOM 238 O TYR A 27 -6.670 -3.727 6.732 1.00 0.00 O ATOM 239 CB TYR A 27 -5.556 -1.867 4.369 1.00 0.00 C ATOM 240 CG TYR A 27 -5.467 -0.703 3.418 1.00 0.00 C ATOM 241 CD1 TYR A 27 -4.748 0.433 3.751 1.00 0.00 C ATOM 242 CD2 TYR A 27 -6.107 -0.741 2.187 1.00 0.00 C ATOM 243 CE1 TYR A 27 -4.665 1.501 2.885 1.00 0.00 C ATOM 244 CE2 TYR A 27 -6.027 0.324 1.315 1.00 0.00 C ATOM 245 CZ TYR A 27 -5.306 1.441 1.669 1.00 0.00 C ATOM 246 OH TYR A 27 -5.224 2.502 0.800 1.00 0.00 O ATOM 0 H TYR A 27 -5.641 -1.558 7.248 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.485 -1.136 5.012 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.598 -1.986 4.875 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.731 -2.779 3.798 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.244 0.482 4.705 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.675 -1.616 1.909 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.100 2.380 3.159 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -6.528 0.282 0.359 1.00 0.00 H new ATOM 0 HH TYR A 27 -5.731 2.299 -0.013 1.00 0.00 H new ATOM 256 N ALA A 28 -8.156 -3.560 5.044 1.00 0.00 N ATOM 257 CA ALA A 28 -8.721 -4.882 5.241 1.00 0.00 C ATOM 258 C ALA A 28 -8.200 -5.819 4.155 1.00 0.00 C ATOM 259 O ALA A 28 -7.948 -7.000 4.395 1.00 0.00 O ATOM 260 CB ALA A 28 -10.239 -4.818 5.213 1.00 0.00 C ATOM 0 H ALA A 28 -8.590 -3.028 4.290 1.00 0.00 H new ATOM 0 HA ALA A 28 -8.419 -5.264 6.216 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.648 -5.817 5.362 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.590 -4.160 6.008 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.569 -4.431 4.249 1.00 0.00 H new ATOM 266 N SER A 29 -8.026 -5.272 2.956 1.00 0.00 N ATOM 267 CA SER A 29 -7.526 -6.030 1.822 1.00 0.00 C ATOM 268 C SER A 29 -6.818 -5.107 0.837 1.00 0.00 C ATOM 269 O SER A 29 -7.269 -3.988 0.594 1.00 0.00 O ATOM 270 CB SER A 29 -8.675 -6.759 1.118 1.00 0.00 C ATOM 271 OG SER A 29 -9.267 -7.729 1.965 1.00 0.00 O ATOM 0 H SER A 29 -8.228 -4.294 2.747 1.00 0.00 H new ATOM 0 HA SER A 29 -6.813 -6.768 2.190 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.429 -6.037 0.806 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.303 -7.241 0.214 1.00 0.00 H new ATOM 0 HG SER A 29 -9.998 -8.176 1.489 1.00 0.00 H new ATOM 277 N HIS A 30 -5.701 -5.573 0.301 1.00 0.00 N ATOM 278 CA HIS A 30 -4.926 -4.816 -0.672 1.00 0.00 C ATOM 279 C HIS A 30 -4.238 -5.790 -1.625 1.00 0.00 C ATOM 280 O HIS A 30 -4.002 -6.941 -1.264 1.00 0.00 O ATOM 281 CB HIS A 30 -3.891 -3.919 0.025 1.00 0.00 C ATOM 282 CG HIS A 30 -2.868 -4.671 0.825 1.00 0.00 C ATOM 283 ND1 HIS A 30 -1.689 -5.221 0.439 1.00 0.00 N flip ATOM 284 CD2 HIS A 30 -2.993 -4.952 2.165 1.00 0.00 C flip ATOM 285 CE1 HIS A 30 -1.092 -5.842 1.530 1.00 0.00 C flip ATOM 286 NE2 HIS A 30 -1.918 -5.648 2.542 1.00 0.00 N flip ATOM 0 H HIS A 30 -5.306 -6.486 0.527 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.596 -4.166 -1.235 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.379 -3.320 -0.728 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.413 -3.225 0.684 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.302 -5.184 -0.504 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.816 -4.661 2.801 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.151 -6.372 1.547 1.00 0.00 H new ATOM 294 N ARG A 31 -3.929 -5.346 -2.832 1.00 0.00 N ATOM 295 CA ARG A 31 -3.280 -6.212 -3.810 1.00 0.00 C ATOM 296 C ARG A 31 -2.005 -5.563 -4.354 1.00 0.00 C ATOM 297 O ARG A 31 -1.754 -5.577 -5.557 1.00 0.00 O ATOM 298 CB ARG A 31 -4.243 -6.522 -4.956 1.00 0.00 C ATOM 299 CG ARG A 31 -5.597 -7.051 -4.502 1.00 0.00 C ATOM 300 CD ARG A 31 -5.514 -8.486 -4.000 1.00 0.00 C ATOM 301 NE ARG A 31 -5.718 -8.586 -2.554 1.00 0.00 N ATOM 302 CZ ARG A 31 -6.675 -9.316 -1.976 1.00 0.00 C ATOM 303 NH1 ARG A 31 -7.508 -10.041 -2.715 1.00 0.00 N ATOM 304 NH2 ARG A 31 -6.788 -9.335 -0.653 1.00 0.00 N ATOM 0 H ARG A 31 -4.114 -4.398 -3.159 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.004 -7.142 -3.314 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.397 -5.616 -5.543 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.781 -7.255 -5.617 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.988 -6.413 -3.710 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.303 -6.998 -5.331 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.263 -9.091 -4.512 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.539 -8.901 -4.256 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.087 -8.063 -1.947 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.419 -10.042 -3.731 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.237 -10.596 -2.266 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.144 -8.792 -0.078 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.519 -9.893 -0.212 1.00 0.00 H new ATOM 318 N SER A 32 -1.210 -4.994 -3.455 1.00 0.00 N ATOM 319 CA SER A 32 0.034 -4.330 -3.827 1.00 0.00 C ATOM 320 C SER A 32 0.968 -4.251 -2.622 1.00 0.00 C ATOM 321 O SER A 32 0.662 -4.798 -1.563 1.00 0.00 O ATOM 322 CB SER A 32 -0.257 -2.923 -4.358 1.00 0.00 C ATOM 323 OG SER A 32 -1.205 -2.257 -3.539 1.00 0.00 O ATOM 0 H SER A 32 -1.407 -4.980 -2.454 1.00 0.00 H new ATOM 0 HA SER A 32 0.519 -4.910 -4.612 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.667 -2.346 -4.394 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.634 -2.986 -5.379 1.00 0.00 H new ATOM 0 HG SER A 32 -1.374 -1.360 -3.897 1.00 0.00 H new ATOM 329 N LEU A 33 2.090 -3.557 -2.778 1.00 0.00 N ATOM 330 CA LEU A 33 3.060 -3.405 -1.696 1.00 0.00 C ATOM 331 C LEU A 33 2.669 -2.271 -0.753 1.00 0.00 C ATOM 332 O LEU A 33 3.517 -1.699 -0.069 1.00 0.00 O ATOM 333 CB LEU A 33 4.459 -3.143 -2.261 1.00 0.00 C ATOM 334 CG LEU A 33 5.109 -4.329 -2.975 1.00 0.00 C ATOM 335 CD1 LEU A 33 6.452 -3.922 -3.563 1.00 0.00 C ATOM 336 CD2 LEU A 33 5.277 -5.502 -2.021 1.00 0.00 C ATOM 0 H LEU A 33 2.352 -3.089 -3.646 1.00 0.00 H new ATOM 0 HA LEU A 33 3.068 -4.337 -1.131 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.400 -2.308 -2.959 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.110 -2.831 -1.444 1.00 0.00 H new ATOM 0 HG LEU A 33 4.455 -4.642 -3.789 1.00 0.00 H new ATOM 0 HD11 LEU A 33 6.902 -4.777 -4.068 1.00 0.00 H new ATOM 0 HD12 LEU A 33 6.306 -3.113 -4.279 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.112 -3.584 -2.764 1.00 0.00 H new ATOM 0 HD21 LEU A 33 5.741 -6.336 -2.548 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.910 -5.203 -1.185 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.301 -5.808 -1.646 1.00 0.00 H new ATOM 348 N SER A 34 1.386 -1.957 -0.709 1.00 0.00 N ATOM 349 CA SER A 34 0.892 -0.898 0.151 1.00 0.00 C ATOM 350 C SER A 34 0.625 -1.415 1.565 1.00 0.00 C ATOM 351 O SER A 34 -0.525 -1.582 1.972 1.00 0.00 O ATOM 352 CB SER A 34 -0.376 -0.281 -0.445 1.00 0.00 C ATOM 353 OG SER A 34 -0.112 0.990 -1.033 1.00 0.00 O ATOM 0 H SER A 34 0.666 -2.423 -1.261 1.00 0.00 H new ATOM 0 HA SER A 34 1.660 -0.127 0.217 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.789 -0.952 -1.198 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.130 -0.173 0.334 1.00 0.00 H new ATOM 0 HG SER A 34 -0.941 1.356 -1.406 1.00 0.00 H new ATOM 359 N GLY A 35 1.704 -1.682 2.302 1.00 0.00 N ATOM 360 CA GLY A 35 1.583 -2.163 3.668 1.00 0.00 C ATOM 361 C GLY A 35 1.320 -3.657 3.748 1.00 0.00 C ATOM 362 O GLY A 35 0.313 -4.083 4.314 1.00 0.00 O ATOM 0 H GLY A 35 2.663 -1.572 1.974 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.499 -1.931 4.212 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.773 -1.630 4.165 1.00 0.00 H new ATOM 366 N CYS A 36 2.237 -4.452 3.207 1.00 0.00 N ATOM 367 CA CYS A 36 2.096 -5.902 3.217 1.00 0.00 C ATOM 368 C CYS A 36 2.420 -6.487 4.593 1.00 0.00 C ATOM 369 O CYS A 36 3.557 -6.392 5.060 1.00 0.00 O ATOM 370 CB CYS A 36 3.020 -6.522 2.170 1.00 0.00 C ATOM 371 SG CYS A 36 2.592 -6.102 0.467 1.00 0.00 S ATOM 0 H CYS A 36 3.087 -4.115 2.755 1.00 0.00 H new ATOM 0 HA CYS A 36 1.058 -6.137 2.981 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.042 -6.199 2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.001 -7.606 2.281 1.00 0.00 H new ATOM 0 HG CYS A 36 1.461 -5.462 0.449 1.00 0.00 H new ATOM 377 N PRO A 37 1.424 -7.098 5.262 1.00 0.00 N ATOM 378 CA PRO A 37 1.611 -7.703 6.586 1.00 0.00 C ATOM 379 C PRO A 37 2.587 -8.875 6.551 1.00 0.00 C ATOM 380 O PRO A 37 3.214 -9.204 7.555 1.00 0.00 O ATOM 381 CB PRO A 37 0.204 -8.181 6.972 1.00 0.00 C ATOM 382 CG PRO A 37 -0.541 -8.279 5.687 1.00 0.00 C ATOM 383 CD PRO A 37 0.036 -7.223 4.794 1.00 0.00 C ATOM 0 HA PRO A 37 2.038 -6.997 7.298 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.241 -9.145 7.480 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.277 -7.479 7.654 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.428 -9.269 5.245 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.608 -8.119 5.841 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.009 -7.516 3.745 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.505 -6.281 4.885 1.00 0.00 H new ATOM 391 N ARG A 38 2.711 -9.493 5.385 1.00 0.00 N ATOM 392 CA ARG A 38 3.608 -10.623 5.206 1.00 0.00 C ATOM 393 C ARG A 38 4.550 -10.354 4.041 1.00 0.00 C ATOM 394 O ARG A 38 4.199 -10.573 2.886 1.00 0.00 O ATOM 395 CB ARG A 38 2.820 -11.914 4.954 1.00 0.00 C ATOM 396 CG ARG A 38 1.956 -12.349 6.128 1.00 0.00 C ATOM 397 CD ARG A 38 0.499 -11.969 5.919 1.00 0.00 C ATOM 398 NE ARG A 38 -0.223 -11.845 7.184 1.00 0.00 N ATOM 399 CZ ARG A 38 -1.549 -11.774 7.283 1.00 0.00 C ATOM 400 NH1 ARG A 38 -2.306 -11.820 6.192 1.00 0.00 N ATOM 401 NH2 ARG A 38 -2.119 -11.662 8.481 1.00 0.00 N ATOM 0 H ARG A 38 2.198 -9.228 4.545 1.00 0.00 H new ATOM 0 HA ARG A 38 4.188 -10.750 6.120 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.184 -11.775 4.080 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.520 -12.714 4.715 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.036 -13.428 6.260 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.326 -11.888 7.044 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.445 -11.025 5.377 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.014 -12.722 5.297 1.00 0.00 H new ATOM 0 HE ARG A 38 0.323 -11.811 8.045 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.872 -11.910 5.273 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.321 -11.765 6.273 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.540 -11.631 9.320 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.135 -11.607 8.560 1.00 0.00 H new ATOM 415 N ALA A 39 5.734 -9.851 4.344 1.00 0.00 N ATOM 416 CA ALA A 39 6.713 -9.548 3.314 1.00 0.00 C ATOM 417 C ALA A 39 8.051 -10.194 3.641 1.00 0.00 C ATOM 418 O ALA A 39 8.730 -9.713 4.572 1.00 0.00 O ATOM 419 CB ALA A 39 6.862 -8.044 3.157 1.00 0.00 C ATOM 420 OXT ALA A 39 8.413 -11.187 2.974 1.00 0.00 O ATOM 0 H ALA A 39 6.041 -9.644 5.294 1.00 0.00 H new ATOM 0 HA ALA A 39 6.363 -9.959 2.367 1.00 0.00 H new ATOM 0 HB1 ALA A 39 7.598 -7.830 2.382 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.902 -7.611 2.875 1.00 0.00 H new ATOM 0 HB3 ALA A 39 7.192 -7.611 4.101 1.00 0.00 H new