USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=13 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= -0.385 K(o=-0.33,f=-7.6!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.059 USER MOD Set 2.1: A 12 CYS SG : rot -60:sc= -1.58 USER MOD Set 2.2: A 17 CYS SG : rot -120:sc= -0.612 USER MOD Set 2.3: A 30 HIS : no HE2:sc= -0.675 K(o=-5,f=-6.7!) USER MOD Set 2.4: A 36 CYS SG : rot -43:sc= -2.14! USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= 2.33 (180deg=2.22) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.124 USER MOD Single : A 20 SER OG : rot 92:sc= 1.32 USER MOD Single : A 26 ASN :FLIP amide:sc= 0.699 F(o=-0.068,f=0.7) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0303 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 -3.834 -7.838 -8.962 1.00 0.00 N ATOM 16 CA LEU A 10 -4.698 -8.849 -8.364 1.00 0.00 C ATOM 17 C LEU A 10 -4.021 -9.529 -7.184 1.00 0.00 C ATOM 18 O LEU A 10 -4.625 -10.363 -6.513 1.00 0.00 O ATOM 19 CB LEU A 10 -5.097 -9.894 -9.405 1.00 0.00 C ATOM 20 CG LEU A 10 -6.290 -9.511 -10.282 1.00 0.00 C ATOM 21 CD1 LEU A 10 -6.416 -10.463 -11.458 1.00 0.00 C ATOM 22 CD2 LEU A 10 -7.574 -9.511 -9.464 1.00 0.00 C ATOM 0 HA LEU A 10 -5.593 -8.345 -8.000 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.240 -10.089 -10.049 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.328 -10.827 -8.891 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.122 -8.505 -10.667 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.270 -10.174 -12.070 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.508 -10.421 -12.059 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.560 -11.479 -11.090 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.413 -9.236 -10.104 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.743 -10.506 -9.052 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.487 -8.791 -8.650 1.00 0.00 H new ATOM 34 N LYS A 11 -2.776 -9.157 -6.922 1.00 0.00 N ATOM 35 CA LYS A 11 -2.020 -9.730 -5.815 1.00 0.00 C ATOM 36 C LYS A 11 -0.725 -8.953 -5.628 1.00 0.00 C ATOM 37 O LYS A 11 -0.167 -8.440 -6.597 1.00 0.00 O ATOM 38 CB LYS A 11 -1.712 -11.214 -6.081 1.00 0.00 C ATOM 39 CG LYS A 11 -1.790 -12.095 -4.837 1.00 0.00 C ATOM 40 CD LYS A 11 -0.503 -12.048 -4.029 1.00 0.00 C ATOM 41 CE LYS A 11 0.589 -12.891 -4.666 1.00 0.00 C ATOM 42 NZ LYS A 11 1.908 -12.668 -4.024 1.00 0.00 N ATOM 0 H LYS A 11 -2.266 -8.459 -7.462 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.618 -9.662 -4.906 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.412 -11.592 -6.826 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.714 -11.296 -6.510 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.623 -11.770 -4.213 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.996 -13.124 -5.133 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.164 -11.016 -3.944 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.695 -12.405 -3.017 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.323 -13.945 -4.592 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.658 -12.654 -5.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.586 -13.377 -4.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.253 -11.716 -4.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.811 -12.754 -2.992 1.00 0.00 H new ATOM 56 N CYS A 12 -0.270 -8.851 -4.387 1.00 0.00 N ATOM 57 CA CYS A 12 0.965 -8.148 -4.076 1.00 0.00 C ATOM 58 C CYS A 12 2.133 -8.779 -4.829 1.00 0.00 C ATOM 59 O CYS A 12 2.256 -10.009 -4.874 1.00 0.00 O ATOM 60 CB CYS A 12 1.218 -8.198 -2.570 1.00 0.00 C ATOM 61 SG CYS A 12 -0.296 -8.190 -1.585 1.00 0.00 S ATOM 0 H CYS A 12 -0.742 -9.249 -3.575 1.00 0.00 H new ATOM 0 HA CYS A 12 0.873 -7.108 -4.388 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.790 -9.096 -2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.833 -7.344 -2.284 1.00 0.00 H new ATOM 0 HG CYS A 12 -0.967 -7.104 -1.830 1.00 0.00 H new ATOM 67 N PRO A 13 2.994 -7.949 -5.444 1.00 0.00 N ATOM 68 CA PRO A 13 4.153 -8.426 -6.210 1.00 0.00 C ATOM 69 C PRO A 13 5.056 -9.345 -5.393 1.00 0.00 C ATOM 70 O PRO A 13 5.694 -10.247 -5.941 1.00 0.00 O ATOM 71 CB PRO A 13 4.898 -7.141 -6.597 1.00 0.00 C ATOM 72 CG PRO A 13 4.317 -6.067 -5.738 1.00 0.00 C ATOM 73 CD PRO A 13 2.906 -6.481 -5.449 1.00 0.00 C ATOM 0 HA PRO A 13 3.846 -9.023 -7.069 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.970 -7.243 -6.427 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.764 -6.913 -7.654 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.887 -5.955 -4.815 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.344 -5.104 -6.248 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.558 -6.093 -4.492 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.214 -6.119 -6.210 1.00 0.00 H new ATOM 81 N THR A 14 5.086 -9.117 -4.086 1.00 0.00 N ATOM 82 CA THR A 14 5.893 -9.910 -3.177 1.00 0.00 C ATOM 83 C THR A 14 5.416 -11.360 -3.140 1.00 0.00 C ATOM 84 O THR A 14 4.284 -11.639 -2.729 1.00 0.00 O ATOM 85 CB THR A 14 5.829 -9.318 -1.762 1.00 0.00 C ATOM 86 OG1 THR A 14 4.721 -8.407 -1.672 1.00 0.00 O ATOM 87 CG2 THR A 14 7.119 -8.590 -1.422 1.00 0.00 C ATOM 0 H THR A 14 4.551 -8.378 -3.630 1.00 0.00 H new ATOM 0 HA THR A 14 6.921 -9.890 -3.538 1.00 0.00 H new ATOM 0 HB THR A 14 5.695 -10.133 -1.050 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.680 -8.031 -0.768 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.050 -8.179 -0.415 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.955 -9.288 -1.473 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.278 -7.780 -2.134 1.00 0.00 H new ATOM 95 N PRO A 15 6.266 -12.302 -3.580 1.00 0.00 N ATOM 96 CA PRO A 15 5.928 -13.731 -3.598 1.00 0.00 C ATOM 97 C PRO A 15 5.676 -14.288 -2.201 1.00 0.00 C ATOM 98 O PRO A 15 4.950 -15.268 -2.030 1.00 0.00 O ATOM 99 CB PRO A 15 7.161 -14.394 -4.224 1.00 0.00 C ATOM 100 CG PRO A 15 7.901 -13.292 -4.905 1.00 0.00 C ATOM 101 CD PRO A 15 7.615 -12.049 -4.116 1.00 0.00 C ATOM 0 HA PRO A 15 5.006 -13.917 -4.150 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.779 -14.871 -3.463 1.00 0.00 H new ATOM 0 HB3 PRO A 15 6.872 -15.170 -4.933 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.971 -13.499 -4.931 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.572 -13.182 -5.938 1.00 0.00 H new ATOM 0 HD2 PRO A 15 8.344 -11.899 -3.320 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.640 -11.158 -4.743 1.00 0.00 H new ATOM 109 N GLY A 16 6.269 -13.648 -1.204 1.00 0.00 N ATOM 110 CA GLY A 16 6.106 -14.093 0.163 1.00 0.00 C ATOM 111 C GLY A 16 4.838 -13.565 0.806 1.00 0.00 C ATOM 112 O GLY A 16 4.433 -14.045 1.865 1.00 0.00 O ATOM 0 H GLY A 16 6.862 -12.826 -1.319 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.093 -15.183 0.186 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.966 -13.772 0.750 1.00 0.00 H new ATOM 116 N CYS A 17 4.195 -12.598 0.167 1.00 0.00 N ATOM 117 CA CYS A 17 2.975 -12.015 0.710 1.00 0.00 C ATOM 118 C CYS A 17 1.747 -12.554 -0.014 1.00 0.00 C ATOM 119 O CYS A 17 1.775 -12.775 -1.229 1.00 0.00 O ATOM 120 CB CYS A 17 3.014 -10.486 0.608 1.00 0.00 C ATOM 121 SG CYS A 17 1.753 -9.639 1.594 1.00 0.00 S ATOM 0 H CYS A 17 4.495 -12.202 -0.724 1.00 0.00 H new ATOM 0 HA CYS A 17 2.909 -12.295 1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.998 -10.138 0.922 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.893 -10.200 -0.437 1.00 0.00 H new ATOM 0 HG CYS A 17 0.993 -8.931 0.812 1.00 0.00 H new ATOM 127 N ASP A 18 0.677 -12.765 0.739 1.00 0.00 N ATOM 128 CA ASP A 18 -0.568 -13.279 0.185 1.00 0.00 C ATOM 129 C ASP A 18 -1.513 -12.137 -0.180 1.00 0.00 C ATOM 130 O ASP A 18 -2.241 -12.212 -1.171 1.00 0.00 O ATOM 131 CB ASP A 18 -1.232 -14.237 1.181 1.00 0.00 C ATOM 132 CG ASP A 18 -1.756 -13.543 2.425 1.00 0.00 C ATOM 133 OD1 ASP A 18 -1.076 -12.633 2.950 1.00 0.00 O ATOM 134 OD2 ASP A 18 -2.854 -13.916 2.890 1.00 0.00 O ATOM 0 H ASP A 18 0.646 -12.587 1.743 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.340 -13.829 -0.728 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.056 -14.751 0.686 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.512 -15.000 1.476 1.00 0.00 H new ATOM 139 N GLY A 19 -1.506 -11.084 0.629 1.00 0.00 N ATOM 140 CA GLY A 19 -2.350 -9.933 0.357 1.00 0.00 C ATOM 141 C GLY A 19 -3.531 -9.807 1.301 1.00 0.00 C ATOM 142 O GLY A 19 -4.576 -9.266 0.923 1.00 0.00 O ATOM 0 H GLY A 19 -0.932 -11.006 1.468 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.746 -9.028 0.421 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.719 -9.998 -0.666 1.00 0.00 H new ATOM 146 N SER A 20 -3.387 -10.302 2.516 1.00 0.00 N ATOM 147 CA SER A 20 -4.460 -10.212 3.493 1.00 0.00 C ATOM 148 C SER A 20 -4.014 -9.385 4.690 1.00 0.00 C ATOM 149 O SER A 20 -2.841 -9.406 5.062 1.00 0.00 O ATOM 150 CB SER A 20 -4.883 -11.605 3.947 1.00 0.00 C ATOM 151 OG SER A 20 -5.021 -12.479 2.841 1.00 0.00 O ATOM 0 H SER A 20 -2.544 -10.768 2.850 1.00 0.00 H new ATOM 0 HA SER A 20 -5.314 -9.722 3.026 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.144 -12.005 4.641 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.828 -11.544 4.487 1.00 0.00 H new ATOM 0 HG SER A 20 -4.175 -12.949 2.688 1.00 0.00 H new ATOM 157 N GLY A 21 -4.949 -8.647 5.271 1.00 0.00 N ATOM 158 CA GLY A 21 -4.645 -7.830 6.427 1.00 0.00 C ATOM 159 C GLY A 21 -3.953 -6.532 6.065 1.00 0.00 C ATOM 160 O GLY A 21 -4.080 -6.039 4.939 1.00 0.00 O ATOM 0 H GLY A 21 -5.919 -8.600 4.959 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.569 -7.607 6.961 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.011 -8.396 7.109 1.00 0.00 H new ATOM 164 N HIS A 22 -3.212 -5.992 7.024 1.00 0.00 N ATOM 165 CA HIS A 22 -2.484 -4.739 6.851 1.00 0.00 C ATOM 166 C HIS A 22 -1.616 -4.492 8.081 1.00 0.00 C ATOM 167 O HIS A 22 -1.905 -5.010 9.160 1.00 0.00 O ATOM 168 CB HIS A 22 -3.464 -3.570 6.657 1.00 0.00 C ATOM 169 CG HIS A 22 -2.810 -2.282 6.256 1.00 0.00 C ATOM 170 ND1 HIS A 22 -2.860 -1.166 7.060 1.00 0.00 N ATOM 171 CD2 HIS A 22 -2.117 -1.987 5.132 1.00 0.00 C ATOM 172 CE1 HIS A 22 -2.196 -0.223 6.404 1.00 0.00 C ATOM 173 NE2 HIS A 22 -1.728 -0.677 5.232 1.00 0.00 N ATOM 0 H HIS A 22 -3.098 -6.411 7.947 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.854 -4.810 5.964 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -4.195 -3.846 5.897 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -4.013 -3.412 7.585 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.910 -2.657 4.311 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -2.051 0.783 6.768 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -1.187 -0.149 4.547 1.00 0.00 H new ATOM 181 N ILE A 23 -0.551 -3.714 7.917 1.00 0.00 N ATOM 182 CA ILE A 23 0.338 -3.402 9.030 1.00 0.00 C ATOM 183 C ILE A 23 -0.398 -2.601 10.096 1.00 0.00 C ATOM 184 O ILE A 23 -0.500 -3.024 11.251 1.00 0.00 O ATOM 185 CB ILE A 23 1.577 -2.602 8.577 1.00 0.00 C ATOM 186 CG1 ILE A 23 2.314 -3.337 7.458 1.00 0.00 C ATOM 187 CG2 ILE A 23 2.505 -2.359 9.758 1.00 0.00 C ATOM 188 CD1 ILE A 23 2.922 -4.654 7.890 1.00 0.00 C ATOM 0 H ILE A 23 -0.284 -3.290 7.029 1.00 0.00 H new ATOM 0 HA ILE A 23 0.671 -4.356 9.440 1.00 0.00 H new ATOM 0 HB ILE A 23 1.245 -1.639 8.190 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.620 -3.519 6.637 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.103 -2.693 7.071 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.376 -1.794 9.426 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.976 -1.794 10.526 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.828 -3.315 10.169 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.428 -5.117 7.042 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.641 -4.478 8.690 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.135 -5.317 8.249 1.00 0.00 H new ATOM 200 N THR A 24 -0.922 -1.450 9.697 1.00 0.00 N ATOM 201 CA THR A 24 -1.645 -0.584 10.609 1.00 0.00 C ATOM 202 C THR A 24 -3.044 -1.129 10.885 1.00 0.00 C ATOM 203 O THR A 24 -3.615 -0.893 11.949 1.00 0.00 O ATOM 204 CB THR A 24 -1.741 0.835 10.027 1.00 0.00 C ATOM 205 OG1 THR A 24 -0.681 1.030 9.076 1.00 0.00 O ATOM 206 CG2 THR A 24 -1.652 1.884 11.126 1.00 0.00 C ATOM 0 H THR A 24 -0.858 -1.096 8.743 1.00 0.00 H new ATOM 0 HA THR A 24 -1.097 -0.549 11.551 1.00 0.00 H new ATOM 0 HB THR A 24 -2.706 0.946 9.533 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.740 1.934 8.701 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.723 2.879 10.686 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.469 1.741 11.833 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.700 1.785 11.648 1.00 0.00 H new ATOM 214 N GLY A 25 -3.591 -1.859 9.920 1.00 0.00 N ATOM 215 CA GLY A 25 -4.909 -2.439 10.086 1.00 0.00 C ATOM 216 C GLY A 25 -6.001 -1.618 9.430 1.00 0.00 C ATOM 217 O GLY A 25 -7.173 -1.738 9.781 1.00 0.00 O ATOM 0 H GLY A 25 -3.144 -2.059 9.025 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.914 -3.444 9.664 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.125 -2.539 11.150 1.00 0.00 H new ATOM 221 N ASN A 26 -5.618 -0.796 8.460 1.00 0.00 N ATOM 222 CA ASN A 26 -6.576 0.053 7.758 1.00 0.00 C ATOM 223 C ASN A 26 -7.292 -0.737 6.660 1.00 0.00 C ATOM 224 O ASN A 26 -8.250 -0.259 6.054 1.00 0.00 O ATOM 225 CB ASN A 26 -5.863 1.278 7.157 1.00 0.00 C ATOM 226 CG ASN A 26 -6.783 2.483 6.991 1.00 0.00 C ATOM 227 OD1 ASN A 26 -6.222 3.682 7.072 1.00 0.00 O flip ATOM 228 ND2 ASN A 26 -7.986 2.343 6.791 1.00 0.00 N flip ATOM 0 H ASN A 26 -4.654 -0.699 8.142 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.321 0.398 8.475 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.025 1.554 7.797 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.447 1.009 6.186 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.388 1.407 6.734 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.584 3.162 6.682 1.00 0.00 H new ATOM 235 N TYR A 27 -6.830 -1.961 6.410 1.00 0.00 N ATOM 236 CA TYR A 27 -7.429 -2.801 5.379 1.00 0.00 C ATOM 237 C TYR A 27 -7.558 -4.240 5.843 1.00 0.00 C ATOM 238 O TYR A 27 -6.931 -4.651 6.821 1.00 0.00 O ATOM 239 CB TYR A 27 -6.589 -2.778 4.099 1.00 0.00 C ATOM 240 CG TYR A 27 -6.244 -1.398 3.615 1.00 0.00 C ATOM 241 CD1 TYR A 27 -7.132 -0.676 2.838 1.00 0.00 C ATOM 242 CD2 TYR A 27 -5.031 -0.818 3.939 1.00 0.00 C ATOM 243 CE1 TYR A 27 -6.818 0.588 2.397 1.00 0.00 C ATOM 244 CE2 TYR A 27 -4.710 0.447 3.504 1.00 0.00 C ATOM 245 CZ TYR A 27 -5.608 1.147 2.733 1.00 0.00 C ATOM 246 OH TYR A 27 -5.290 2.407 2.286 1.00 0.00 O ATOM 0 H TYR A 27 -6.048 -2.389 6.905 1.00 0.00 H new ATOM 0 HA TYR A 27 -8.421 -2.396 5.179 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.666 -3.331 4.273 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.131 -3.302 3.312 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.085 -1.111 2.574 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.324 -1.367 4.543 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -7.520 1.140 1.789 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.759 0.887 3.766 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.400 2.655 2.613 1.00 0.00 H new ATOM 256 N ALA A 28 -8.388 -4.986 5.130 1.00 0.00 N ATOM 257 CA ALA A 28 -8.598 -6.397 5.407 1.00 0.00 C ATOM 258 C ALA A 28 -7.998 -7.219 4.273 1.00 0.00 C ATOM 259 O ALA A 28 -7.575 -8.361 4.460 1.00 0.00 O ATOM 260 CB ALA A 28 -10.082 -6.700 5.565 1.00 0.00 C ATOM 0 H ALA A 28 -8.933 -4.630 4.345 1.00 0.00 H new ATOM 0 HA ALA A 28 -8.106 -6.659 6.344 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.217 -7.762 5.772 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.487 -6.115 6.391 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.606 -6.440 4.645 1.00 0.00 H new ATOM 266 N SER A 29 -7.960 -6.616 3.094 1.00 0.00 N ATOM 267 CA SER A 29 -7.408 -7.254 1.913 1.00 0.00 C ATOM 268 C SER A 29 -6.721 -6.212 1.034 1.00 0.00 C ATOM 269 O SER A 29 -7.269 -5.136 0.794 1.00 0.00 O ATOM 270 CB SER A 29 -8.519 -7.950 1.121 1.00 0.00 C ATOM 271 OG SER A 29 -9.485 -8.521 1.988 1.00 0.00 O ATOM 0 H SER A 29 -8.311 -5.672 2.931 1.00 0.00 H new ATOM 0 HA SER A 29 -6.676 -7.999 2.225 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.001 -7.232 0.457 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.088 -8.727 0.490 1.00 0.00 H new ATOM 0 HG SER A 29 -10.184 -8.958 1.457 1.00 0.00 H new ATOM 277 N HIS A 30 -5.514 -6.520 0.579 1.00 0.00 N ATOM 278 CA HIS A 30 -4.766 -5.611 -0.277 1.00 0.00 C ATOM 279 C HIS A 30 -4.093 -6.399 -1.394 1.00 0.00 C ATOM 280 O HIS A 30 -3.864 -7.596 -1.257 1.00 0.00 O ATOM 281 CB HIS A 30 -3.730 -4.811 0.533 1.00 0.00 C ATOM 282 CG HIS A 30 -2.663 -5.650 1.171 1.00 0.00 C ATOM 283 ND1 HIS A 30 -2.759 -6.189 2.435 1.00 0.00 N ATOM 284 CD2 HIS A 30 -1.464 -6.054 0.685 1.00 0.00 C ATOM 285 CE1 HIS A 30 -1.647 -6.887 2.670 1.00 0.00 C ATOM 286 NE2 HIS A 30 -0.823 -6.838 1.639 1.00 0.00 N ATOM 0 H HIS A 30 -5.032 -7.394 0.789 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.459 -4.894 -0.717 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.257 -4.081 -0.124 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.249 -4.251 1.311 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -3.542 -6.074 3.078 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.069 -5.806 -0.289 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.446 -7.423 3.586 1.00 0.00 H new ATOM 294 N ARG A 31 -3.792 -5.739 -2.504 1.00 0.00 N ATOM 295 CA ARG A 31 -3.161 -6.409 -3.638 1.00 0.00 C ATOM 296 C ARG A 31 -1.928 -5.639 -4.099 1.00 0.00 C ATOM 297 O ARG A 31 -1.503 -5.761 -5.243 1.00 0.00 O ATOM 298 CB ARG A 31 -4.152 -6.540 -4.806 1.00 0.00 C ATOM 299 CG ARG A 31 -5.550 -6.992 -4.403 1.00 0.00 C ATOM 300 CD ARG A 31 -5.672 -8.506 -4.362 1.00 0.00 C ATOM 301 NE ARG A 31 -5.357 -9.057 -3.048 1.00 0.00 N ATOM 302 CZ ARG A 31 -5.354 -10.360 -2.772 1.00 0.00 C ATOM 303 NH1 ARG A 31 -5.531 -11.252 -3.742 1.00 0.00 N ATOM 304 NH2 ARG A 31 -5.144 -10.773 -1.529 1.00 0.00 N ATOM 0 H ARG A 31 -3.973 -4.745 -2.645 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.857 -7.404 -3.314 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.227 -5.577 -5.311 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.749 -7.249 -5.529 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.794 -6.582 -3.423 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.278 -6.589 -5.107 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.686 -8.793 -4.639 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.003 -8.941 -5.105 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.126 -8.406 -2.297 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.670 -10.940 -4.703 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.528 -12.249 -3.525 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.985 -10.093 -0.786 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.142 -11.771 -1.317 1.00 0.00 H new ATOM 318 N SER A 32 -1.361 -4.844 -3.207 1.00 0.00 N ATOM 319 CA SER A 32 -0.190 -4.052 -3.536 1.00 0.00 C ATOM 320 C SER A 32 0.774 -4.005 -2.359 1.00 0.00 C ATOM 321 O SER A 32 0.523 -4.628 -1.327 1.00 0.00 O ATOM 322 CB SER A 32 -0.613 -2.636 -3.927 1.00 0.00 C ATOM 323 OG SER A 32 -1.616 -2.140 -3.049 1.00 0.00 O ATOM 0 H SER A 32 -1.693 -4.731 -2.249 1.00 0.00 H new ATOM 0 HA SER A 32 0.320 -4.518 -4.379 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.253 -1.975 -3.904 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.988 -2.635 -4.950 1.00 0.00 H new ATOM 0 HG SER A 32 -1.868 -1.232 -3.320 1.00 0.00 H new ATOM 329 N LEU A 33 1.858 -3.252 -2.507 1.00 0.00 N ATOM 330 CA LEU A 33 2.857 -3.119 -1.450 1.00 0.00 C ATOM 331 C LEU A 33 2.442 -2.063 -0.426 1.00 0.00 C ATOM 332 O LEU A 33 3.285 -1.479 0.252 1.00 0.00 O ATOM 333 CB LEU A 33 4.218 -2.751 -2.044 1.00 0.00 C ATOM 334 CG LEU A 33 4.898 -3.859 -2.845 1.00 0.00 C ATOM 335 CD1 LEU A 33 6.238 -3.383 -3.380 1.00 0.00 C ATOM 336 CD2 LEU A 33 5.078 -5.105 -1.991 1.00 0.00 C ATOM 0 H LEU A 33 2.069 -2.722 -3.352 1.00 0.00 H new ATOM 0 HA LEU A 33 2.933 -4.081 -0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.092 -1.882 -2.690 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.882 -2.451 -1.233 1.00 0.00 H new ATOM 0 HG LEU A 33 4.259 -4.112 -3.691 1.00 0.00 H new ATOM 0 HD11 LEU A 33 6.709 -4.185 -3.948 1.00 0.00 H new ATOM 0 HD12 LEU A 33 6.085 -2.520 -4.028 1.00 0.00 H new ATOM 0 HD13 LEU A 33 6.883 -3.101 -2.548 1.00 0.00 H new ATOM 0 HD21 LEU A 33 5.564 -5.883 -2.580 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.695 -4.866 -1.125 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.104 -5.460 -1.655 1.00 0.00 H new ATOM 348 N SER A 34 1.145 -1.819 -0.323 1.00 0.00 N ATOM 349 CA SER A 34 0.620 -0.845 0.614 1.00 0.00 C ATOM 350 C SER A 34 0.418 -1.474 1.990 1.00 0.00 C ATOM 351 O SER A 34 -0.703 -1.799 2.379 1.00 0.00 O ATOM 352 CB SER A 34 -0.696 -0.261 0.090 1.00 0.00 C ATOM 353 OG SER A 34 -0.514 1.056 -0.420 1.00 0.00 O ATOM 0 H SER A 34 0.433 -2.288 -0.883 1.00 0.00 H new ATOM 0 HA SER A 34 1.344 -0.036 0.714 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.095 -0.905 -0.694 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.433 -0.243 0.893 1.00 0.00 H new ATOM 0 HG SER A 34 -1.371 1.401 -0.748 1.00 0.00 H new ATOM 359 N GLY A 35 1.520 -1.663 2.709 1.00 0.00 N ATOM 360 CA GLY A 35 1.454 -2.237 4.040 1.00 0.00 C ATOM 361 C GLY A 35 1.305 -3.747 4.037 1.00 0.00 C ATOM 362 O GLY A 35 0.309 -4.282 4.527 1.00 0.00 O ATOM 0 H GLY A 35 2.460 -1.428 2.392 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.357 -1.969 4.589 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.613 -1.797 4.576 1.00 0.00 H new ATOM 366 N CYS A 36 2.303 -4.434 3.504 1.00 0.00 N ATOM 367 CA CYS A 36 2.288 -5.890 3.448 1.00 0.00 C ATOM 368 C CYS A 36 2.788 -6.490 4.762 1.00 0.00 C ATOM 369 O CYS A 36 3.939 -6.282 5.144 1.00 0.00 O ATOM 370 CB CYS A 36 3.158 -6.394 2.294 1.00 0.00 C ATOM 371 SG CYS A 36 2.537 -5.977 0.650 1.00 0.00 S ATOM 0 H CYS A 36 3.137 -4.006 3.102 1.00 0.00 H new ATOM 0 HA CYS A 36 1.258 -6.206 3.284 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.161 -5.982 2.405 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.248 -7.478 2.370 1.00 0.00 H new ATOM 0 HG CYS A 36 1.253 -6.175 0.608 1.00 0.00 H new ATOM 377 N PRO A 37 1.922 -7.239 5.475 1.00 0.00 N ATOM 378 CA PRO A 37 2.285 -7.869 6.750 1.00 0.00 C ATOM 379 C PRO A 37 3.308 -8.985 6.562 1.00 0.00 C ATOM 380 O PRO A 37 4.117 -9.259 7.446 1.00 0.00 O ATOM 381 CB PRO A 37 0.958 -8.424 7.277 1.00 0.00 C ATOM 382 CG PRO A 37 0.095 -8.578 6.072 1.00 0.00 C ATOM 383 CD PRO A 37 0.521 -7.510 5.101 1.00 0.00 C ATOM 0 HA PRO A 37 2.755 -7.165 7.437 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.103 -9.379 7.782 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.507 -7.745 8.001 1.00 0.00 H new ATOM 0 HG2 PRO A 37 0.213 -9.569 5.635 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -0.958 -8.468 6.332 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.441 -7.851 4.069 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.098 -6.617 5.190 1.00 0.00 H new ATOM 391 N ARG A 38 3.271 -9.616 5.398 1.00 0.00 N ATOM 392 CA ARG A 38 4.203 -10.685 5.077 1.00 0.00 C ATOM 393 C ARG A 38 5.326 -10.135 4.212 1.00 0.00 C ATOM 394 O ARG A 38 5.338 -10.320 2.995 1.00 0.00 O ATOM 395 CB ARG A 38 3.498 -11.836 4.352 1.00 0.00 C ATOM 396 CG ARG A 38 2.622 -12.686 5.258 1.00 0.00 C ATOM 397 CD ARG A 38 1.159 -12.308 5.114 1.00 0.00 C ATOM 398 NE ARG A 38 0.525 -12.072 6.405 1.00 0.00 N ATOM 399 CZ ARG A 38 -0.792 -12.093 6.601 1.00 0.00 C ATOM 400 NH1 ARG A 38 -1.621 -12.362 5.598 1.00 0.00 N ATOM 401 NH2 ARG A 38 -1.282 -11.841 7.806 1.00 0.00 N ATOM 0 H ARG A 38 2.602 -9.405 4.657 1.00 0.00 H new ATOM 0 HA ARG A 38 4.614 -11.077 6.008 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.885 -11.426 3.549 1.00 0.00 H new ATOM 0 HB3 ARG A 38 4.249 -12.474 3.886 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.754 -13.740 5.013 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.934 -12.558 6.295 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.075 -11.411 4.500 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.629 -13.104 4.590 1.00 0.00 H new ATOM 0 HE ARG A 38 1.126 -11.879 7.206 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.250 -12.555 4.668 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.628 -12.376 5.759 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.651 -11.632 8.580 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.290 -11.856 7.960 1.00 0.00 H new ATOM 415 N ALA A 39 6.248 -9.431 4.844 1.00 0.00 N ATOM 416 CA ALA A 39 7.370 -8.836 4.141 1.00 0.00 C ATOM 417 C ALA A 39 8.685 -9.377 4.674 1.00 0.00 C ATOM 418 O ALA A 39 8.807 -9.537 5.904 1.00 0.00 O ATOM 419 CB ALA A 39 7.327 -7.321 4.267 1.00 0.00 C ATOM 420 OXT ALA A 39 9.595 -9.646 3.866 1.00 0.00 O ATOM 0 H ALA A 39 6.241 -9.257 5.849 1.00 0.00 H new ATOM 0 HA ALA A 39 7.296 -9.100 3.086 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.174 -6.887 3.735 1.00 0.00 H new ATOM 0 HB2 ALA A 39 6.398 -6.946 3.837 1.00 0.00 H new ATOM 0 HB3 ALA A 39 7.378 -7.042 5.319 1.00 0.00 H new