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= 0.481 K(o=0.53,f=-5.7!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.052 USER MOD Set 2.1: A 12 CYS SG : rot 73:sc= -0.123 USER MOD Set 2.2: A 17 CYS SG : rot -110:sc= -2.1 USER MOD Set 2.3: A 30 HIS : no HE2:sc= -0.0766 K(o=-5.3,f=-9.3!) USER MOD Set 2.4: A 36 CYS SG : rot -53:sc= -3.01! USER MOD Single : A 11 LYS NZ :NH3+ 148:sc= 0.796 (180deg=0.225) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.181 USER MOD Single : A 20 SER OG : rot 93:sc= 1.29 USER MOD Single : A 26 ASN : amide:sc= 0.546 K(o=0.55,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc=-0.000706 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 -4.163 -8.899 -9.124 1.00 0.00 N ATOM 16 CA LEU A 10 -5.224 -9.591 -8.398 1.00 0.00 C ATOM 17 C LEU A 10 -4.683 -10.236 -7.129 1.00 0.00 C ATOM 18 O LEU A 10 -5.442 -10.747 -6.302 1.00 0.00 O ATOM 19 CB LEU A 10 -5.890 -10.656 -9.269 1.00 0.00 C ATOM 20 CG LEU A 10 -6.662 -10.132 -10.481 1.00 0.00 C ATOM 21 CD1 LEU A 10 -7.466 -11.254 -11.119 1.00 0.00 C ATOM 22 CD2 LEU A 10 -7.574 -8.978 -10.090 1.00 0.00 C ATOM 0 HA LEU A 10 -5.971 -8.844 -8.128 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.122 -11.345 -9.620 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.574 -11.233 -8.647 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.941 -9.759 -11.209 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -8.011 -10.867 -11.980 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.791 -12.047 -11.442 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -8.173 -11.654 -10.392 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.111 -8.624 -10.970 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -8.289 -9.317 -9.341 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.976 -8.165 -9.679 1.00 0.00 H new ATOM 34 N LYS A 11 -3.367 -10.216 -6.980 1.00 0.00 N ATOM 35 CA LYS A 11 -2.718 -10.782 -5.811 1.00 0.00 C ATOM 36 C LYS A 11 -1.377 -10.102 -5.591 1.00 0.00 C ATOM 37 O LYS A 11 -0.737 -9.667 -6.548 1.00 0.00 O ATOM 38 CB LYS A 11 -2.522 -12.292 -5.982 1.00 0.00 C ATOM 39 CG LYS A 11 -2.904 -13.104 -4.750 1.00 0.00 C ATOM 40 CD LYS A 11 -1.785 -13.134 -3.720 1.00 0.00 C ATOM 41 CE LYS A 11 -0.723 -14.162 -4.080 1.00 0.00 C ATOM 42 NZ LYS A 11 0.386 -14.187 -3.091 1.00 0.00 N ATOM 0 H LYS A 11 -2.725 -9.810 -7.661 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.353 -10.615 -4.941 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.117 -12.633 -6.829 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.478 -12.488 -6.226 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.801 -12.679 -4.299 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.150 -14.123 -5.049 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.328 -12.147 -3.649 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.199 -13.365 -2.738 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.180 -15.150 -4.138 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.322 -13.938 -5.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.766 -15.152 -3.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.140 -13.540 -3.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.029 -13.886 -2.162 1.00 0.00 H new ATOM 56 N CYS A 12 -0.966 -9.991 -4.336 1.00 0.00 N ATOM 57 CA CYS A 12 0.304 -9.367 -3.994 1.00 0.00 C ATOM 58 C CYS A 12 1.468 -10.179 -4.560 1.00 0.00 C ATOM 59 O CYS A 12 1.413 -11.412 -4.593 1.00 0.00 O ATOM 60 CB CYS A 12 0.434 -9.257 -2.474 1.00 0.00 C ATOM 61 SG CYS A 12 -1.154 -9.133 -1.615 1.00 0.00 S ATOM 0 H CYS A 12 -1.498 -10.327 -3.533 1.00 0.00 H new ATOM 0 HA CYS A 12 0.333 -8.369 -4.431 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.972 -10.128 -2.100 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.037 -8.382 -2.232 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.750 -10.288 -1.636 1.00 0.00 H new ATOM 67 N PRO A 13 2.531 -9.496 -5.026 1.00 0.00 N ATOM 68 CA PRO A 13 3.725 -10.150 -5.591 1.00 0.00 C ATOM 69 C PRO A 13 4.419 -11.061 -4.579 1.00 0.00 C ATOM 70 O PRO A 13 5.224 -11.917 -4.941 1.00 0.00 O ATOM 71 CB PRO A 13 4.636 -8.978 -5.981 1.00 0.00 C ATOM 72 CG PRO A 13 4.122 -7.807 -5.210 1.00 0.00 C ATOM 73 CD PRO A 13 2.644 -8.028 -5.059 1.00 0.00 C ATOM 0 HA PRO A 13 3.473 -10.798 -6.430 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.676 -9.188 -5.731 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.598 -8.790 -7.054 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.608 -7.737 -4.237 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.325 -6.874 -5.736 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.259 -7.573 -4.147 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.085 -7.599 -5.890 1.00 0.00 H new ATOM 81 N THR A 14 4.109 -10.859 -3.309 1.00 0.00 N ATOM 82 CA THR A 14 4.671 -11.660 -2.240 1.00 0.00 C ATOM 83 C THR A 14 3.982 -13.031 -2.211 1.00 0.00 C ATOM 84 O THR A 14 2.768 -13.117 -2.016 1.00 0.00 O ATOM 85 CB THR A 14 4.496 -10.933 -0.896 1.00 0.00 C ATOM 86 OG1 THR A 14 3.581 -9.839 -1.065 1.00 0.00 O ATOM 87 CG2 THR A 14 5.827 -10.405 -0.384 1.00 0.00 C ATOM 0 H THR A 14 3.462 -10.136 -2.993 1.00 0.00 H new ATOM 0 HA THR A 14 5.737 -11.808 -2.414 1.00 0.00 H new ATOM 0 HB THR A 14 4.104 -11.642 -0.167 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.465 -9.374 -0.210 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.675 -9.895 0.567 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.518 -11.236 -0.244 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.243 -9.705 -1.108 1.00 0.00 H new ATOM 95 N PRO A 15 4.745 -14.117 -2.420 1.00 0.00 N ATOM 96 CA PRO A 15 4.200 -15.483 -2.460 1.00 0.00 C ATOM 97 C PRO A 15 3.516 -15.906 -1.165 1.00 0.00 C ATOM 98 O PRO A 15 2.442 -16.508 -1.191 1.00 0.00 O ATOM 99 CB PRO A 15 5.431 -16.362 -2.715 1.00 0.00 C ATOM 100 CG PRO A 15 6.463 -15.442 -3.266 1.00 0.00 C ATOM 101 CD PRO A 15 6.202 -14.104 -2.639 1.00 0.00 C ATOM 0 HA PRO A 15 3.424 -15.567 -3.221 1.00 0.00 H new ATOM 0 HB2 PRO A 15 5.775 -16.833 -1.794 1.00 0.00 H new ATOM 0 HB3 PRO A 15 5.203 -17.164 -3.418 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.467 -15.795 -3.029 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.394 -15.384 -4.352 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.749 -13.983 -1.704 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.504 -13.286 -3.293 1.00 0.00 H new ATOM 109 N GLY A 16 4.123 -15.568 -0.039 1.00 0.00 N ATOM 110 CA GLY A 16 3.569 -15.953 1.245 1.00 0.00 C ATOM 111 C GLY A 16 2.540 -14.975 1.776 1.00 0.00 C ATOM 112 O GLY A 16 1.932 -15.217 2.820 1.00 0.00 O ATOM 0 H GLY A 16 4.990 -15.033 0.011 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.110 -16.937 1.154 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.379 -16.045 1.969 1.00 0.00 H new ATOM 116 N CYS A 17 2.331 -13.876 1.068 1.00 0.00 N ATOM 117 CA CYS A 17 1.368 -12.879 1.501 1.00 0.00 C ATOM 118 C CYS A 17 0.007 -13.124 0.870 1.00 0.00 C ATOM 119 O CYS A 17 -0.117 -13.242 -0.353 1.00 0.00 O ATOM 120 CB CYS A 17 1.857 -11.468 1.168 1.00 0.00 C ATOM 121 SG CYS A 17 0.937 -10.152 2.000 1.00 0.00 S ATOM 0 H CYS A 17 2.812 -13.654 0.197 1.00 0.00 H new ATOM 0 HA CYS A 17 1.266 -12.966 2.583 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.910 -11.387 1.438 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.791 -11.317 0.090 1.00 0.00 H new ATOM 0 HG CYS A 17 0.225 -9.502 1.128 1.00 0.00 H new ATOM 127 N ASP A 18 -1.004 -13.216 1.722 1.00 0.00 N ATOM 128 CA ASP A 18 -2.372 -13.433 1.283 1.00 0.00 C ATOM 129 C ASP A 18 -2.966 -12.118 0.789 1.00 0.00 C ATOM 130 O ASP A 18 -3.651 -12.080 -0.229 1.00 0.00 O ATOM 131 CB ASP A 18 -3.215 -14.019 2.426 1.00 0.00 C ATOM 132 CG ASP A 18 -3.258 -13.129 3.657 1.00 0.00 C ATOM 133 OD1 ASP A 18 -2.183 -12.663 4.105 1.00 0.00 O ATOM 134 OD2 ASP A 18 -4.367 -12.890 4.184 1.00 0.00 O ATOM 0 H ASP A 18 -0.898 -13.142 2.734 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.376 -14.150 0.462 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.232 -14.185 2.070 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.811 -14.993 2.704 1.00 0.00 H new ATOM 139 N GLY A 19 -2.693 -11.042 1.519 1.00 0.00 N ATOM 140 CA GLY A 19 -3.182 -9.735 1.130 1.00 0.00 C ATOM 141 C GLY A 19 -4.478 -9.345 1.813 1.00 0.00 C ATOM 142 O GLY A 19 -5.005 -8.257 1.573 1.00 0.00 O ATOM 0 H GLY A 19 -2.140 -11.053 2.376 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.421 -8.989 1.359 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.330 -9.718 0.050 1.00 0.00 H new ATOM 146 N SER A 20 -5.001 -10.215 2.660 1.00 0.00 N ATOM 147 CA SER A 20 -6.245 -9.933 3.361 1.00 0.00 C ATOM 148 C SER A 20 -5.968 -9.304 4.726 1.00 0.00 C ATOM 149 O SER A 20 -6.200 -9.919 5.768 1.00 0.00 O ATOM 150 CB SER A 20 -7.062 -11.218 3.514 1.00 0.00 C ATOM 151 OG SER A 20 -6.493 -12.269 2.747 1.00 0.00 O ATOM 0 H SER A 20 -4.586 -11.121 2.880 1.00 0.00 H new ATOM 0 HA SER A 20 -6.822 -9.219 2.773 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.101 -11.507 4.564 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.089 -11.042 3.194 1.00 0.00 H new ATOM 0 HG SER A 20 -5.878 -12.787 3.307 1.00 0.00 H new ATOM 157 N GLY A 21 -5.458 -8.078 4.706 1.00 0.00 N ATOM 158 CA GLY A 21 -5.151 -7.379 5.937 1.00 0.00 C ATOM 159 C GLY A 21 -4.294 -6.153 5.697 1.00 0.00 C ATOM 160 O GLY A 21 -4.196 -5.678 4.561 1.00 0.00 O ATOM 0 H GLY A 21 -5.251 -7.555 3.855 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.079 -7.082 6.426 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.634 -8.055 6.618 1.00 0.00 H new ATOM 164 N HIS A 22 -3.679 -5.643 6.758 1.00 0.00 N ATOM 165 CA HIS A 22 -2.823 -4.466 6.673 1.00 0.00 C ATOM 166 C HIS A 22 -2.024 -4.312 7.963 1.00 0.00 C ATOM 167 O HIS A 22 -2.540 -4.577 9.050 1.00 0.00 O ATOM 168 CB HIS A 22 -3.670 -3.213 6.430 1.00 0.00 C ATOM 169 CG HIS A 22 -2.880 -2.032 5.959 1.00 0.00 C ATOM 170 ND1 HIS A 22 -2.833 -0.863 6.681 1.00 0.00 N ATOM 171 CD2 HIS A 22 -2.133 -1.891 4.841 1.00 0.00 C ATOM 172 CE1 HIS A 22 -2.061 -0.043 5.986 1.00 0.00 C ATOM 173 NE2 HIS A 22 -1.615 -0.623 4.865 1.00 0.00 N ATOM 0 H HIS A 22 -3.759 -6.032 7.698 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.133 -4.591 5.838 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -4.438 -3.443 5.691 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -4.185 -2.949 7.354 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.975 -2.636 4.075 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -1.821 0.967 6.285 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -1.006 -0.202 4.163 1.00 0.00 H new ATOM 181 N ILE A 23 -0.768 -3.893 7.836 1.00 0.00 N ATOM 182 CA ILE A 23 0.107 -3.701 8.992 1.00 0.00 C ATOM 183 C ILE A 23 -0.440 -2.626 9.937 1.00 0.00 C ATOM 184 O ILE A 23 -0.498 -2.822 11.150 1.00 0.00 O ATOM 185 CB ILE A 23 1.541 -3.310 8.555 1.00 0.00 C ATOM 186 CG1 ILE A 23 2.167 -4.421 7.706 1.00 0.00 C ATOM 187 CG2 ILE A 23 2.414 -3.024 9.770 1.00 0.00 C ATOM 188 CD1 ILE A 23 2.360 -5.721 8.454 1.00 0.00 C ATOM 0 H ILE A 23 -0.330 -3.679 6.940 1.00 0.00 H new ATOM 0 HA ILE A 23 0.141 -4.654 9.520 1.00 0.00 H new ATOM 0 HB ILE A 23 1.477 -2.404 7.952 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.535 -4.602 6.837 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.132 -4.080 7.332 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.417 -2.751 9.441 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.984 -2.202 10.342 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.467 -3.914 10.397 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.807 -6.460 7.789 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.017 -5.555 9.308 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.395 -6.086 8.805 1.00 0.00 H new ATOM 200 N THR A 24 -0.836 -1.491 9.379 1.00 0.00 N ATOM 201 CA THR A 24 -1.372 -0.397 10.176 1.00 0.00 C ATOM 202 C THR A 24 -2.863 -0.585 10.448 1.00 0.00 C ATOM 203 O THR A 24 -3.411 -0.005 11.385 1.00 0.00 O ATOM 204 CB THR A 24 -1.149 0.948 9.467 1.00 0.00 C ATOM 205 OG1 THR A 24 -0.222 0.770 8.386 1.00 0.00 O ATOM 206 CG2 THR A 24 -0.615 1.994 10.436 1.00 0.00 C ATOM 0 H THR A 24 -0.796 -1.304 8.377 1.00 0.00 H new ATOM 0 HA THR A 24 -0.841 -0.398 11.128 1.00 0.00 H new ATOM 0 HB THR A 24 -2.106 1.299 9.080 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.080 1.627 7.932 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.466 2.936 9.909 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.331 2.140 11.245 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.335 1.656 10.849 1.00 0.00 H new ATOM 214 N GLY A 25 -3.518 -1.392 9.621 1.00 0.00 N ATOM 215 CA GLY A 25 -4.939 -1.640 9.798 1.00 0.00 C ATOM 216 C GLY A 25 -5.798 -0.601 9.106 1.00 0.00 C ATOM 217 O GLY A 25 -6.962 -0.402 9.460 1.00 0.00 O ATOM 0 H GLY A 25 -3.092 -1.879 8.832 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.184 -2.628 9.408 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.173 -1.651 10.862 1.00 0.00 H new ATOM 221 N ASN A 26 -5.222 0.064 8.115 1.00 0.00 N ATOM 222 CA ASN A 26 -5.934 1.094 7.363 1.00 0.00 C ATOM 223 C ASN A 26 -6.660 0.480 6.174 1.00 0.00 C ATOM 224 O ASN A 26 -7.618 1.043 5.655 1.00 0.00 O ATOM 225 CB ASN A 26 -4.954 2.170 6.882 1.00 0.00 C ATOM 226 CG ASN A 26 -5.638 3.345 6.200 1.00 0.00 C ATOM 227 OD1 ASN A 26 -6.046 4.303 6.851 1.00 0.00 O ATOM 228 ND2 ASN A 26 -5.747 3.291 4.883 1.00 0.00 N ATOM 0 H ASN A 26 -4.261 -0.090 7.810 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.671 1.555 8.021 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.381 2.537 7.734 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.243 1.720 6.189 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.181 4.062 4.375 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.397 2.479 4.375 1.00 0.00 H new ATOM 235 N TYR A 27 -6.198 -0.688 5.758 1.00 0.00 N ATOM 236 CA TYR A 27 -6.786 -1.387 4.626 1.00 0.00 C ATOM 237 C TYR A 27 -7.454 -2.675 5.063 1.00 0.00 C ATOM 238 O TYR A 27 -7.025 -3.317 6.023 1.00 0.00 O ATOM 239 CB TYR A 27 -5.720 -1.716 3.583 1.00 0.00 C ATOM 240 CG TYR A 27 -5.437 -0.597 2.616 1.00 0.00 C ATOM 241 CD1 TYR A 27 -4.832 0.576 3.039 1.00 0.00 C ATOM 242 CD2 TYR A 27 -5.760 -0.727 1.275 1.00 0.00 C ATOM 243 CE1 TYR A 27 -4.559 1.594 2.148 1.00 0.00 C ATOM 244 CE2 TYR A 27 -5.482 0.281 0.377 1.00 0.00 C ATOM 245 CZ TYR A 27 -4.884 1.441 0.820 1.00 0.00 C ATOM 246 OH TYR A 27 -4.574 2.439 -0.074 1.00 0.00 O ATOM 0 H TYR A 27 -5.413 -1.175 6.190 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.535 -0.725 4.192 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.795 -1.981 4.096 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.036 -2.595 3.022 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.571 0.695 4.080 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.237 -1.632 0.928 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.093 2.506 2.491 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.731 0.163 -0.667 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.868 2.177 -0.971 1.00 0.00 H new ATOM 256 N ALA A 28 -8.510 -3.046 4.354 1.00 0.00 N ATOM 257 CA ALA A 28 -9.227 -4.276 4.635 1.00 0.00 C ATOM 258 C ALA A 28 -8.650 -5.401 3.784 1.00 0.00 C ATOM 259 O ALA A 28 -8.570 -6.553 4.210 1.00 0.00 O ATOM 260 CB ALA A 28 -10.715 -4.098 4.366 1.00 0.00 C ATOM 0 H ALA A 28 -8.889 -2.507 3.575 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.108 -4.533 5.688 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -11.238 -5.030 4.582 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -11.108 -3.306 5.003 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.866 -3.831 3.320 1.00 0.00 H new ATOM 266 N SER A 29 -8.242 -5.042 2.573 1.00 0.00 N ATOM 267 CA SER A 29 -7.646 -5.979 1.634 1.00 0.00 C ATOM 268 C SER A 29 -6.743 -5.218 0.667 1.00 0.00 C ATOM 269 O SER A 29 -7.121 -4.162 0.159 1.00 0.00 O ATOM 270 CB SER A 29 -8.728 -6.739 0.858 1.00 0.00 C ATOM 271 OG SER A 29 -9.531 -7.533 1.721 1.00 0.00 O ATOM 0 H SER A 29 -8.316 -4.090 2.215 1.00 0.00 H new ATOM 0 HA SER A 29 -7.056 -6.708 2.190 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.359 -6.029 0.323 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.259 -7.376 0.108 1.00 0.00 H new ATOM 0 HG SER A 29 -10.211 -8.003 1.195 1.00 0.00 H new ATOM 277 N HIS A 30 -5.545 -5.739 0.432 1.00 0.00 N ATOM 278 CA HIS A 30 -4.599 -5.100 -0.474 1.00 0.00 C ATOM 279 C HIS A 30 -4.069 -6.122 -1.475 1.00 0.00 C ATOM 280 O HIS A 30 -4.129 -7.326 -1.222 1.00 0.00 O ATOM 281 CB HIS A 30 -3.440 -4.456 0.309 1.00 0.00 C ATOM 282 CG HIS A 30 -2.507 -5.434 0.968 1.00 0.00 C ATOM 283 ND1 HIS A 30 -2.600 -5.817 2.286 1.00 0.00 N ATOM 284 CD2 HIS A 30 -1.441 -6.105 0.459 1.00 0.00 C ATOM 285 CE1 HIS A 30 -1.615 -6.686 2.533 1.00 0.00 C ATOM 286 NE2 HIS A 30 -0.882 -6.897 1.456 1.00 0.00 N ATOM 0 H HIS A 30 -5.206 -6.602 0.856 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.116 -4.309 -1.017 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.865 -3.828 -0.371 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.856 -3.800 1.074 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -3.298 -5.495 2.957 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.084 -6.035 -0.558 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.441 -7.155 3.490 1.00 0.00 H new ATOM 294 N ARG A 31 -3.569 -5.649 -2.610 1.00 0.00 N ATOM 295 CA ARG A 31 -3.035 -6.543 -3.634 1.00 0.00 C ATOM 296 C ARG A 31 -1.632 -6.110 -4.063 1.00 0.00 C ATOM 297 O ARG A 31 -1.045 -6.703 -4.963 1.00 0.00 O ATOM 298 CB ARG A 31 -3.959 -6.571 -4.857 1.00 0.00 C ATOM 299 CG ARG A 31 -5.417 -6.876 -4.540 1.00 0.00 C ATOM 300 CD ARG A 31 -5.673 -8.367 -4.418 1.00 0.00 C ATOM 301 NE ARG A 31 -5.502 -8.849 -3.051 1.00 0.00 N ATOM 302 CZ ARG A 31 -5.663 -10.119 -2.681 1.00 0.00 C ATOM 303 NH1 ARG A 31 -5.918 -11.058 -3.584 1.00 0.00 N ATOM 304 NH2 ARG A 31 -5.546 -10.449 -1.403 1.00 0.00 N ATOM 0 H ARG A 31 -3.521 -4.658 -2.845 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.977 -7.543 -3.204 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.904 -5.606 -5.360 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.589 -7.318 -5.559 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.696 -6.383 -3.609 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.052 -6.462 -5.323 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.686 -8.588 -4.755 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.993 -8.905 -5.078 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.243 -8.171 -2.334 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.992 -10.810 -4.571 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.040 -12.027 -3.291 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.334 -9.733 -0.709 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.668 -11.419 -1.114 1.00 0.00 H new ATOM 318 N SER A 32 -1.103 -5.079 -3.423 1.00 0.00 N ATOM 319 CA SER A 32 0.225 -4.582 -3.753 1.00 0.00 C ATOM 320 C SER A 32 1.100 -4.534 -2.503 1.00 0.00 C ATOM 321 O SER A 32 0.670 -4.944 -1.423 1.00 0.00 O ATOM 322 CB SER A 32 0.122 -3.188 -4.378 1.00 0.00 C ATOM 323 OG SER A 32 -0.476 -2.269 -3.477 1.00 0.00 O ATOM 0 H SER A 32 -1.571 -4.570 -2.673 1.00 0.00 H new ATOM 0 HA SER A 32 0.684 -5.260 -4.473 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.115 -2.836 -4.656 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.466 -3.239 -5.294 1.00 0.00 H new ATOM 0 HG SER A 32 -0.529 -1.386 -3.898 1.00 0.00 H new ATOM 329 N LEU A 33 2.315 -4.016 -2.646 1.00 0.00 N ATOM 330 CA LEU A 33 3.246 -3.915 -1.529 1.00 0.00 C ATOM 331 C LEU A 33 2.930 -2.693 -0.667 1.00 0.00 C ATOM 332 O LEU A 33 3.769 -1.813 -0.475 1.00 0.00 O ATOM 333 CB LEU A 33 4.686 -3.840 -2.042 1.00 0.00 C ATOM 334 CG LEU A 33 5.193 -5.107 -2.736 1.00 0.00 C ATOM 335 CD1 LEU A 33 6.404 -4.791 -3.598 1.00 0.00 C ATOM 336 CD2 LEU A 33 5.535 -6.180 -1.708 1.00 0.00 C ATOM 0 H LEU A 33 2.679 -3.658 -3.529 1.00 0.00 H new ATOM 0 HA LEU A 33 3.137 -4.808 -0.913 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.764 -3.006 -2.739 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.344 -3.616 -1.202 1.00 0.00 H new ATOM 0 HG LEU A 33 4.400 -5.488 -3.380 1.00 0.00 H new ATOM 0 HD11 LEU A 33 6.752 -5.702 -4.084 1.00 0.00 H new ATOM 0 HD12 LEU A 33 6.130 -4.057 -4.356 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.200 -4.387 -2.973 1.00 0.00 H new ATOM 0 HD21 LEU A 33 5.894 -7.073 -2.220 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.311 -5.809 -1.039 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.645 -6.426 -1.129 1.00 0.00 H new ATOM 348 N SER A 34 1.709 -2.645 -0.159 1.00 0.00 N ATOM 349 CA SER A 34 1.269 -1.550 0.683 1.00 0.00 C ATOM 350 C SER A 34 0.882 -2.073 2.062 1.00 0.00 C ATOM 351 O SER A 34 -0.298 -2.260 2.356 1.00 0.00 O ATOM 352 CB SER A 34 0.080 -0.830 0.042 1.00 0.00 C ATOM 353 OG SER A 34 0.440 0.447 -0.483 1.00 0.00 O ATOM 0 H SER A 34 1.000 -3.361 -0.319 1.00 0.00 H new ATOM 0 HA SER A 34 2.090 -0.841 0.790 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.328 -1.448 -0.758 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.710 -0.706 0.783 1.00 0.00 H new ATOM 0 HG SER A 34 -0.348 0.870 -0.884 1.00 0.00 H new ATOM 359 N GLY A 35 1.885 -2.319 2.895 1.00 0.00 N ATOM 360 CA GLY A 35 1.634 -2.824 4.231 1.00 0.00 C ATOM 361 C GLY A 35 1.341 -4.311 4.240 1.00 0.00 C ATOM 362 O GLY A 35 0.343 -4.753 4.814 1.00 0.00 O ATOM 0 H GLY A 35 2.870 -2.178 2.669 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.500 -2.623 4.861 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.791 -2.288 4.667 1.00 0.00 H new ATOM 366 N CYS A 36 2.217 -5.078 3.611 1.00 0.00 N ATOM 367 CA CYS A 36 2.054 -6.524 3.538 1.00 0.00 C ATOM 368 C CYS A 36 2.506 -7.193 4.831 1.00 0.00 C ATOM 369 O CYS A 36 3.621 -6.961 5.295 1.00 0.00 O ATOM 370 CB CYS A 36 2.855 -7.086 2.365 1.00 0.00 C ATOM 371 SG CYS A 36 2.459 -6.331 0.776 1.00 0.00 S ATOM 0 H CYS A 36 3.051 -4.724 3.142 1.00 0.00 H new ATOM 0 HA CYS A 36 0.995 -6.735 3.390 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.918 -6.949 2.566 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.679 -8.160 2.299 1.00 0.00 H new ATOM 0 HG CYS A 36 1.177 -6.400 0.570 1.00 0.00 H new ATOM 377 N PRO A 37 1.637 -8.023 5.439 1.00 0.00 N ATOM 378 CA PRO A 37 1.963 -8.736 6.678 1.00 0.00 C ATOM 379 C PRO A 37 3.105 -9.730 6.477 1.00 0.00 C ATOM 380 O PRO A 37 3.880 -9.998 7.392 1.00 0.00 O ATOM 381 CB PRO A 37 0.661 -9.457 7.044 1.00 0.00 C ATOM 382 CG PRO A 37 -0.127 -9.516 5.779 1.00 0.00 C ATOM 383 CD PRO A 37 0.267 -8.305 4.981 1.00 0.00 C ATOM 0 HA PRO A 37 2.307 -8.061 7.462 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.860 -10.457 7.430 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.118 -8.918 7.820 1.00 0.00 H new ATOM 0 HG2 PRO A 37 0.089 -10.432 5.229 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.197 -9.514 5.987 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.235 -8.502 3.910 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.401 -7.465 5.171 1.00 0.00 H new ATOM 391 N ARG A 38 3.202 -10.267 5.268 1.00 0.00 N ATOM 392 CA ARG A 38 4.250 -11.218 4.935 1.00 0.00 C ATOM 393 C ARG A 38 5.174 -10.617 3.882 1.00 0.00 C ATOM 394 O ARG A 38 5.029 -10.887 2.690 1.00 0.00 O ATOM 395 CB ARG A 38 3.654 -12.535 4.422 1.00 0.00 C ATOM 396 CG ARG A 38 3.008 -13.384 5.506 1.00 0.00 C ATOM 397 CD ARG A 38 1.525 -13.072 5.672 1.00 0.00 C ATOM 398 NE ARG A 38 1.113 -13.115 7.074 1.00 0.00 N ATOM 399 CZ ARG A 38 -0.141 -12.961 7.498 1.00 0.00 C ATOM 400 NH1 ARG A 38 -1.133 -12.793 6.629 1.00 0.00 N ATOM 401 NH2 ARG A 38 -0.404 -12.986 8.797 1.00 0.00 N ATOM 0 H ARG A 38 2.564 -10.058 4.500 1.00 0.00 H new ATOM 0 HA ARG A 38 4.821 -11.433 5.838 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.910 -12.312 3.657 1.00 0.00 H new ATOM 0 HB3 ARG A 38 4.441 -13.115 3.941 1.00 0.00 H new ATOM 0 HG2 ARG A 38 3.131 -14.439 5.261 1.00 0.00 H new ATOM 0 HG3 ARG A 38 3.522 -13.215 6.452 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.313 -12.085 5.261 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.937 -13.788 5.099 1.00 0.00 H new ATOM 0 HE ARG A 38 1.835 -13.274 7.776 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.938 -12.781 5.628 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.090 -12.676 6.963 1.00 0.00 H new ATOM 0 HH21 ARG A 38 0.352 -13.123 9.468 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -1.362 -12.868 9.126 1.00 0.00 H new ATOM 415 N ALA A 39 6.101 -9.780 4.328 1.00 0.00 N ATOM 416 CA ALA A 39 7.041 -9.132 3.427 1.00 0.00 C ATOM 417 C ALA A 39 8.452 -9.662 3.649 1.00 0.00 C ATOM 418 O ALA A 39 9.104 -9.235 4.625 1.00 0.00 O ATOM 419 CB ALA A 39 7.001 -7.624 3.622 1.00 0.00 C ATOM 420 OXT ALA A 39 8.901 -10.520 2.860 1.00 0.00 O ATOM 0 H ALA A 39 6.221 -9.534 5.311 1.00 0.00 H new ATOM 0 HA ALA A 39 6.750 -9.359 2.401 1.00 0.00 H new ATOM 0 HB1 ALA A 39 7.709 -7.150 2.942 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.996 -7.257 3.413 1.00 0.00 H new ATOM 0 HB3 ALA A 39 7.269 -7.383 4.651 1.00 0.00 H new