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= 0.533 K(o=0.69,f=-9.7!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.154 USER MOD Set 2.1: A 12 CYS SG : rot -97:sc= 0.466 USER MOD Set 2.2: A 14 THR OG1 : rot 171:sc= 0.155 USER MOD Set 2.3: A 17 CYS SG : rot 179:sc= 0.877 USER MOD Set 2.4: A 36 CYS SG : rot 46:sc= -1.63! USER MOD Single : A 11 LYS NZ :NH3+ 179:sc= 1.87 (180deg=1.84) USER MOD Single : A 20 SER OG : rot 95:sc= 0.303 USER MOD Single : A 26 ASN : amide:sc= 0.392 X(o=0.39,f=-0.066) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 2:sc= 0.498 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -1.73 F(o=-2.9,f=-1.7) USER MOD Single : A 32 SER OG : rot 180:sc= -0.126 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N LEU A 10 -4.042 -7.566 -9.273 1.00 0.00 N ATOM 16 CA LEU A 10 -5.011 -8.521 -8.744 1.00 0.00 C ATOM 17 C LEU A 10 -4.531 -9.127 -7.431 1.00 0.00 C ATOM 18 O LEU A 10 -5.275 -9.854 -6.768 1.00 0.00 O ATOM 19 CB LEU A 10 -5.264 -9.637 -9.760 1.00 0.00 C ATOM 20 CG LEU A 10 -6.039 -9.221 -11.011 1.00 0.00 C ATOM 21 CD1 LEU A 10 -6.129 -10.380 -11.990 1.00 0.00 C ATOM 22 CD2 LEU A 10 -7.432 -8.733 -10.642 1.00 0.00 C ATOM 0 HA LEU A 10 -5.939 -7.982 -8.556 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.303 -10.049 -10.069 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.811 -10.439 -9.265 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.502 -8.402 -11.489 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.684 -10.067 -12.875 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.125 -10.689 -12.282 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.643 -11.217 -11.517 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.967 -8.442 -11.546 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.977 -9.533 -10.140 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.352 -7.874 -9.975 1.00 0.00 H new ATOM 34 N LYS A 11 -3.287 -8.830 -7.063 1.00 0.00 N ATOM 35 CA LYS A 11 -2.699 -9.344 -5.828 1.00 0.00 C ATOM 36 C LYS A 11 -1.331 -8.709 -5.600 1.00 0.00 C ATOM 37 O LYS A 11 -0.721 -8.183 -6.533 1.00 0.00 O ATOM 38 CB LYS A 11 -2.563 -10.873 -5.896 1.00 0.00 C ATOM 39 CG LYS A 11 -2.726 -11.581 -4.553 1.00 0.00 C ATOM 40 CD LYS A 11 -1.394 -11.770 -3.838 1.00 0.00 C ATOM 41 CE LYS A 11 -0.525 -12.812 -4.527 1.00 0.00 C ATOM 42 NZ LYS A 11 0.841 -12.876 -3.940 1.00 0.00 N ATOM 0 H LYS A 11 -2.663 -8.233 -7.606 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.355 -9.089 -4.996 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.308 -11.261 -6.590 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.584 -11.121 -6.307 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.398 -11.003 -3.919 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.193 -12.553 -4.711 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.862 -10.819 -3.803 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.575 -12.072 -2.807 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.000 -13.790 -4.447 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.452 -12.578 -5.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.394 -13.610 -4.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.311 -11.955 -4.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.774 -13.108 -2.928 1.00 0.00 H new ATOM 56 N CYS A 12 -0.871 -8.734 -4.356 1.00 0.00 N ATOM 57 CA CYS A 12 0.429 -8.186 -4.001 1.00 0.00 C ATOM 58 C CYS A 12 1.541 -8.954 -4.707 1.00 0.00 C ATOM 59 O CYS A 12 1.471 -10.182 -4.835 1.00 0.00 O ATOM 60 CB CYS A 12 0.628 -8.256 -2.487 1.00 0.00 C ATOM 61 SG CYS A 12 -0.823 -7.752 -1.539 1.00 0.00 S ATOM 0 H CYS A 12 -1.385 -9.132 -3.570 1.00 0.00 H new ATOM 0 HA CYS A 12 0.467 -7.144 -4.320 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.894 -9.276 -2.211 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.470 -7.621 -2.211 1.00 0.00 H new ATOM 0 HG CYS A 12 -0.693 -6.511 -1.174 1.00 0.00 H new ATOM 67 N PRO A 13 2.584 -8.247 -5.169 1.00 0.00 N ATOM 68 CA PRO A 13 3.711 -8.863 -5.880 1.00 0.00 C ATOM 69 C PRO A 13 4.516 -9.814 -5.000 1.00 0.00 C ATOM 70 O PRO A 13 5.173 -10.727 -5.501 1.00 0.00 O ATOM 71 CB PRO A 13 4.576 -7.668 -6.294 1.00 0.00 C ATOM 72 CG PRO A 13 4.199 -6.573 -5.356 1.00 0.00 C ATOM 73 CD PRO A 13 2.749 -6.787 -5.031 1.00 0.00 C ATOM 0 HA PRO A 13 3.368 -9.472 -6.716 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.637 -7.904 -6.218 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.386 -7.384 -7.329 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.810 -6.605 -4.454 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.356 -5.596 -5.813 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.508 -6.448 -4.023 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.098 -6.242 -5.715 1.00 0.00 H new ATOM 81 N THR A 14 4.455 -9.601 -3.691 1.00 0.00 N ATOM 82 CA THR A 14 5.175 -10.431 -2.739 1.00 0.00 C ATOM 83 C THR A 14 4.651 -11.870 -2.744 1.00 0.00 C ATOM 84 O THR A 14 3.485 -12.111 -2.421 1.00 0.00 O ATOM 85 CB THR A 14 5.050 -9.846 -1.324 1.00 0.00 C ATOM 86 OG1 THR A 14 4.084 -8.779 -1.328 1.00 0.00 O ATOM 87 CG2 THR A 14 6.391 -9.321 -0.840 1.00 0.00 C ATOM 0 H THR A 14 3.909 -8.853 -3.264 1.00 0.00 H new ATOM 0 HA THR A 14 6.223 -10.445 -3.039 1.00 0.00 H new ATOM 0 HB THR A 14 4.723 -10.635 -0.647 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.900 -8.501 -0.406 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.280 -8.911 0.164 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.115 -10.135 -0.822 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.741 -8.539 -1.515 1.00 0.00 H new ATOM 95 N PRO A 15 5.502 -12.843 -3.116 1.00 0.00 N ATOM 96 CA PRO A 15 5.126 -14.259 -3.163 1.00 0.00 C ATOM 97 C PRO A 15 4.682 -14.794 -1.801 1.00 0.00 C ATOM 98 O PRO A 15 3.799 -15.647 -1.719 1.00 0.00 O ATOM 99 CB PRO A 15 6.411 -14.965 -3.619 1.00 0.00 C ATOM 100 CG PRO A 15 7.224 -13.901 -4.271 1.00 0.00 C ATOM 101 CD PRO A 15 6.895 -12.633 -3.539 1.00 0.00 C ATOM 0 HA PRO A 15 4.276 -14.424 -3.825 1.00 0.00 H new ATOM 0 HB2 PRO A 15 6.941 -15.405 -2.774 1.00 0.00 H new ATOM 0 HB3 PRO A 15 6.191 -15.775 -4.314 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.288 -14.126 -4.205 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.981 -13.816 -5.330 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.556 -12.477 -2.686 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.993 -11.759 -4.183 1.00 0.00 H new ATOM 109 N GLY A 16 5.288 -14.281 -0.738 1.00 0.00 N ATOM 110 CA GLY A 16 4.937 -14.719 0.601 1.00 0.00 C ATOM 111 C GLY A 16 3.765 -13.949 1.181 1.00 0.00 C ATOM 112 O GLY A 16 3.464 -14.072 2.365 1.00 0.00 O ATOM 0 H GLY A 16 6.017 -13.569 -0.778 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.693 -15.781 0.579 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.801 -14.604 1.255 1.00 0.00 H new ATOM 116 N CYS A 17 3.097 -13.159 0.350 1.00 0.00 N ATOM 117 CA CYS A 17 1.962 -12.377 0.807 1.00 0.00 C ATOM 118 C CYS A 17 0.697 -12.805 0.077 1.00 0.00 C ATOM 119 O CYS A 17 0.667 -12.877 -1.154 1.00 0.00 O ATOM 120 CB CYS A 17 2.209 -10.879 0.595 1.00 0.00 C ATOM 121 SG CYS A 17 1.065 -9.805 1.498 1.00 0.00 S ATOM 0 H CYS A 17 3.322 -13.045 -0.638 1.00 0.00 H new ATOM 0 HA CYS A 17 1.834 -12.557 1.874 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.229 -10.643 0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.135 -10.657 -0.470 1.00 0.00 H new ATOM 0 HG CYS A 17 1.363 -8.561 1.266 1.00 0.00 H new ATOM 127 N ASP A 18 -0.338 -13.104 0.847 1.00 0.00 N ATOM 128 CA ASP A 18 -1.619 -13.518 0.294 1.00 0.00 C ATOM 129 C ASP A 18 -2.435 -12.296 -0.110 1.00 0.00 C ATOM 130 O ASP A 18 -3.238 -12.349 -1.044 1.00 0.00 O ATOM 131 CB ASP A 18 -2.391 -14.369 1.308 1.00 0.00 C ATOM 132 CG ASP A 18 -2.893 -13.567 2.495 1.00 0.00 C ATOM 133 OD1 ASP A 18 -2.150 -12.691 2.997 1.00 0.00 O ATOM 134 OD2 ASP A 18 -4.033 -13.812 2.933 1.00 0.00 O ATOM 0 H ASP A 18 -0.315 -13.067 1.866 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.437 -14.125 -0.593 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.239 -14.839 0.809 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.747 -15.172 1.666 1.00 0.00 H new ATOM 139 N GLY A 19 -2.230 -11.198 0.606 1.00 0.00 N ATOM 140 CA GLY A 19 -2.930 -9.968 0.302 1.00 0.00 C ATOM 141 C GLY A 19 -4.175 -9.760 1.140 1.00 0.00 C ATOM 142 O GLY A 19 -4.983 -8.880 0.841 1.00 0.00 O ATOM 0 H GLY A 19 -1.587 -11.139 1.396 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.254 -9.127 0.455 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.207 -9.967 -0.752 1.00 0.00 H new ATOM 146 N SER A 20 -4.346 -10.559 2.181 1.00 0.00 N ATOM 147 CA SER A 20 -5.511 -10.424 3.042 1.00 0.00 C ATOM 148 C SER A 20 -5.103 -9.950 4.432 1.00 0.00 C ATOM 149 O SER A 20 -4.958 -10.747 5.360 1.00 0.00 O ATOM 150 CB SER A 20 -6.274 -11.748 3.128 1.00 0.00 C ATOM 151 OG SER A 20 -6.333 -12.382 1.860 1.00 0.00 O ATOM 0 H SER A 20 -3.700 -11.301 2.449 1.00 0.00 H new ATOM 0 HA SER A 20 -6.171 -9.674 2.606 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.786 -12.407 3.846 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.284 -11.567 3.496 1.00 0.00 H new ATOM 0 HG SER A 20 -5.604 -13.033 1.786 1.00 0.00 H new ATOM 157 N GLY A 21 -4.883 -8.651 4.561 1.00 0.00 N ATOM 158 CA GLY A 21 -4.503 -8.086 5.836 1.00 0.00 C ATOM 159 C GLY A 21 -3.865 -6.725 5.679 1.00 0.00 C ATOM 160 O GLY A 21 -3.834 -6.175 4.577 1.00 0.00 O ATOM 0 H GLY A 21 -4.962 -7.976 3.801 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.383 -8.003 6.474 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.807 -8.758 6.338 1.00 0.00 H new ATOM 164 N HIS A 22 -3.359 -6.188 6.779 1.00 0.00 N ATOM 165 CA HIS A 22 -2.707 -4.887 6.777 1.00 0.00 C ATOM 166 C HIS A 22 -1.926 -4.710 8.071 1.00 0.00 C ATOM 167 O HIS A 22 -2.265 -5.310 9.091 1.00 0.00 O ATOM 168 CB HIS A 22 -3.741 -3.768 6.628 1.00 0.00 C ATOM 169 CG HIS A 22 -3.169 -2.481 6.123 1.00 0.00 C ATOM 170 ND1 HIS A 22 -3.264 -1.319 6.850 1.00 0.00 N ATOM 171 CD2 HIS A 22 -2.507 -2.227 4.970 1.00 0.00 C ATOM 172 CE1 HIS A 22 -2.659 -0.389 6.128 1.00 0.00 C ATOM 173 NE2 HIS A 22 -2.185 -0.894 4.980 1.00 0.00 N ATOM 0 H HIS A 22 -3.388 -6.639 7.694 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.022 -4.835 5.931 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -4.525 -4.099 5.947 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -4.213 -3.591 7.595 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -2.276 -2.938 4.191 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -2.560 0.644 6.426 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -1.682 -0.385 4.254 1.00 0.00 H new ATOM 181 N ILE A 23 -0.878 -3.899 8.024 1.00 0.00 N ATOM 182 CA ILE A 23 -0.058 -3.641 9.200 1.00 0.00 C ATOM 183 C ILE A 23 -0.772 -2.681 10.154 1.00 0.00 C ATOM 184 O ILE A 23 -1.033 -3.023 11.306 1.00 0.00 O ATOM 185 CB ILE A 23 1.323 -3.063 8.810 1.00 0.00 C ATOM 186 CG1 ILE A 23 2.137 -4.099 8.021 1.00 0.00 C ATOM 187 CG2 ILE A 23 2.096 -2.605 10.047 1.00 0.00 C ATOM 188 CD1 ILE A 23 2.594 -5.280 8.853 1.00 0.00 C ATOM 0 H ILE A 23 -0.575 -3.408 7.183 1.00 0.00 H new ATOM 0 HA ILE A 23 0.100 -4.594 9.704 1.00 0.00 H new ATOM 0 HB ILE A 23 1.157 -2.193 8.174 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.534 -4.464 7.189 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.011 -3.610 7.591 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.063 -2.203 9.744 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.528 -1.832 10.565 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.249 -3.453 10.715 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.162 -5.968 8.227 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.224 -4.928 9.670 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.725 -5.795 9.262 1.00 0.00 H new ATOM 200 N THR A 24 -1.094 -1.485 9.664 1.00 0.00 N ATOM 201 CA THR A 24 -1.783 -0.486 10.474 1.00 0.00 C ATOM 202 C THR A 24 -3.222 -0.915 10.748 1.00 0.00 C ATOM 203 O THR A 24 -3.765 -0.671 11.827 1.00 0.00 O ATOM 204 CB THR A 24 -1.783 0.883 9.773 1.00 0.00 C ATOM 205 OG1 THR A 24 -0.949 0.826 8.607 1.00 0.00 O ATOM 206 CG2 THR A 24 -1.287 1.975 10.711 1.00 0.00 C ATOM 0 H THR A 24 -0.888 -1.186 8.711 1.00 0.00 H new ATOM 0 HA THR A 24 -1.248 -0.400 11.420 1.00 0.00 H new ATOM 0 HB THR A 24 -2.805 1.123 9.481 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.951 1.698 8.160 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.297 2.933 10.191 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.938 2.029 11.583 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.270 1.746 11.031 1.00 0.00 H new ATOM 214 N GLY A 25 -3.831 -1.553 9.758 1.00 0.00 N ATOM 215 CA GLY A 25 -5.190 -2.021 9.903 1.00 0.00 C ATOM 216 C GLY A 25 -6.202 -1.111 9.234 1.00 0.00 C ATOM 217 O GLY A 25 -7.285 -0.876 9.772 1.00 0.00 O ATOM 0 H GLY A 25 -3.404 -1.754 8.854 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.272 -3.021 9.478 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.429 -2.105 10.963 1.00 0.00 H new ATOM 221 N ASN A 26 -5.854 -0.587 8.064 1.00 0.00 N ATOM 222 CA ASN A 26 -6.763 0.291 7.332 1.00 0.00 C ATOM 223 C ASN A 26 -7.629 -0.536 6.382 1.00 0.00 C ATOM 224 O ASN A 26 -8.741 -0.139 6.036 1.00 0.00 O ATOM 225 CB ASN A 26 -5.980 1.359 6.549 1.00 0.00 C ATOM 226 CG ASN A 26 -6.787 2.634 6.302 1.00 0.00 C ATOM 227 OD1 ASN A 26 -6.233 3.734 6.255 1.00 0.00 O ATOM 228 ND2 ASN A 26 -8.095 2.503 6.137 1.00 0.00 N ATOM 0 H ASN A 26 -4.958 -0.752 7.605 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.406 0.801 8.049 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.073 1.611 7.098 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.668 0.943 5.591 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.672 3.326 5.966 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.525 1.579 6.181 1.00 0.00 H new ATOM 235 N TYR A 27 -7.116 -1.690 5.971 1.00 0.00 N ATOM 236 CA TYR A 27 -7.843 -2.567 5.062 1.00 0.00 C ATOM 237 C TYR A 27 -7.796 -4.003 5.556 1.00 0.00 C ATOM 238 O TYR A 27 -6.888 -4.382 6.298 1.00 0.00 O ATOM 239 CB TYR A 27 -7.248 -2.535 3.650 1.00 0.00 C ATOM 240 CG TYR A 27 -6.660 -1.207 3.233 1.00 0.00 C ATOM 241 CD1 TYR A 27 -7.476 -0.168 2.817 1.00 0.00 C ATOM 242 CD2 TYR A 27 -5.285 -0.998 3.248 1.00 0.00 C ATOM 243 CE1 TYR A 27 -6.943 1.040 2.429 1.00 0.00 C ATOM 244 CE2 TYR A 27 -4.745 0.212 2.862 1.00 0.00 C ATOM 245 CZ TYR A 27 -5.579 1.230 2.451 1.00 0.00 C ATOM 246 OH TYR A 27 -5.044 2.441 2.054 1.00 0.00 O ATOM 0 H TYR A 27 -6.200 -2.040 6.253 1.00 0.00 H new ATOM 0 HA TYR A 27 -8.871 -2.206 5.031 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.471 -3.296 3.583 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.026 -2.810 2.938 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.547 -0.308 2.797 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.630 -1.795 3.567 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -7.594 1.839 2.107 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.675 0.361 2.882 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.068 2.408 2.131 1.00 0.00 H new ATOM 256 N ALA A 28 -8.769 -4.796 5.143 1.00 0.00 N ATOM 257 CA ALA A 28 -8.807 -6.202 5.512 1.00 0.00 C ATOM 258 C ALA A 28 -8.161 -7.027 4.409 1.00 0.00 C ATOM 259 O ALA A 28 -7.826 -8.197 4.596 1.00 0.00 O ATOM 260 CB ALA A 28 -10.237 -6.662 5.758 1.00 0.00 C ATOM 0 H ALA A 28 -9.543 -4.492 4.553 1.00 0.00 H new ATOM 0 HA ALA A 28 -8.252 -6.341 6.440 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.238 -7.717 6.032 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.674 -6.076 6.567 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.825 -6.523 4.851 1.00 0.00 H new ATOM 266 N SER A 29 -8.000 -6.395 3.251 1.00 0.00 N ATOM 267 CA SER A 29 -7.386 -7.019 2.089 1.00 0.00 C ATOM 268 C SER A 29 -6.881 -5.945 1.129 1.00 0.00 C ATOM 269 O SER A 29 -7.485 -4.878 1.001 1.00 0.00 O ATOM 270 CB SER A 29 -8.387 -7.929 1.368 1.00 0.00 C ATOM 271 OG SER A 29 -8.806 -9.000 2.198 1.00 0.00 O ATOM 0 H SER A 29 -8.294 -5.431 3.094 1.00 0.00 H new ATOM 0 HA SER A 29 -6.547 -7.627 2.428 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.254 -7.345 1.059 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.931 -8.327 0.461 1.00 0.00 H new ATOM 0 HG SER A 29 -8.391 -8.911 3.081 1.00 0.00 H new ATOM 277 N HIS A 30 -5.765 -6.226 0.473 1.00 0.00 N ATOM 278 CA HIS A 30 -5.176 -5.297 -0.482 1.00 0.00 C ATOM 279 C HIS A 30 -4.485 -6.077 -1.591 1.00 0.00 C ATOM 280 O HIS A 30 -4.321 -7.292 -1.488 1.00 0.00 O ATOM 281 CB HIS A 30 -4.193 -4.331 0.204 1.00 0.00 C ATOM 282 CG HIS A 30 -3.091 -4.989 0.985 1.00 0.00 C ATOM 283 ND1 HIS A 30 -2.629 -6.266 0.956 1.00 0.00 N flip ATOM 284 CD2 HIS A 30 -2.318 -4.331 1.914 1.00 0.00 C flip ATOM 285 CE1 HIS A 30 -1.578 -6.393 1.855 1.00 0.00 C flip ATOM 286 NE2 HIS A 30 -1.434 -5.204 2.403 1.00 0.00 N flip ATOM 0 H HIS A 30 -5.245 -7.096 0.585 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.973 -4.691 -0.913 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.746 -3.692 -0.557 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.755 -3.682 0.875 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.996 -7.014 0.367 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.410 -3.293 2.197 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.000 -7.281 2.062 1.00 0.00 H new ATOM 294 N ARG A 31 -4.094 -5.397 -2.656 1.00 0.00 N ATOM 295 CA ARG A 31 -3.430 -6.064 -3.773 1.00 0.00 C ATOM 296 C ARG A 31 -2.120 -5.358 -4.121 1.00 0.00 C ATOM 297 O ARG A 31 -1.703 -5.345 -5.275 1.00 0.00 O ATOM 298 CB ARG A 31 -4.348 -6.094 -5.006 1.00 0.00 C ATOM 299 CG ARG A 31 -5.820 -6.331 -4.690 1.00 0.00 C ATOM 300 CD ARG A 31 -6.175 -7.812 -4.659 1.00 0.00 C ATOM 301 NE ARG A 31 -5.857 -8.445 -3.377 1.00 0.00 N ATOM 302 CZ ARG A 31 -6.196 -9.693 -3.059 1.00 0.00 C ATOM 303 NH1 ARG A 31 -6.833 -10.451 -3.940 1.00 0.00 N ATOM 304 NH2 ARG A 31 -5.896 -10.183 -1.862 1.00 0.00 N ATOM 0 H ARG A 31 -4.222 -4.392 -2.774 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.209 -7.088 -3.471 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.251 -5.148 -5.539 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.003 -6.877 -5.681 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.059 -5.882 -3.726 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.435 -5.828 -5.436 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.239 -7.930 -4.863 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.638 -8.326 -5.456 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.345 -7.897 -2.686 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.063 -10.078 -4.861 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.093 -11.407 -3.697 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.404 -9.603 -1.182 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.157 -11.139 -1.622 1.00 0.00 H new ATOM 318 N SER A 32 -1.476 -4.778 -3.118 1.00 0.00 N ATOM 319 CA SER A 32 -0.221 -4.068 -3.327 1.00 0.00 C ATOM 320 C SER A 32 0.663 -4.168 -2.093 1.00 0.00 C ATOM 321 O SER A 32 0.292 -4.814 -1.108 1.00 0.00 O ATOM 322 CB SER A 32 -0.505 -2.601 -3.659 1.00 0.00 C ATOM 323 OG SER A 32 -1.503 -2.076 -2.800 1.00 0.00 O ATOM 0 H SER A 32 -1.801 -4.785 -2.151 1.00 0.00 H new ATOM 0 HA SER A 32 0.307 -4.527 -4.163 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.410 -2.017 -3.561 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.829 -2.514 -4.696 1.00 0.00 H new ATOM 0 HG SER A 32 -1.669 -1.137 -3.027 1.00 0.00 H new ATOM 329 N LEU A 33 1.826 -3.528 -2.150 1.00 0.00 N ATOM 330 CA LEU A 33 2.769 -3.526 -1.036 1.00 0.00 C ATOM 331 C LEU A 33 2.345 -2.514 0.022 1.00 0.00 C ATOM 332 O LEU A 33 3.040 -2.314 1.017 1.00 0.00 O ATOM 333 CB LEU A 33 4.177 -3.190 -1.533 1.00 0.00 C ATOM 334 CG LEU A 33 4.832 -4.251 -2.424 1.00 0.00 C ATOM 335 CD1 LEU A 33 6.095 -3.702 -3.070 1.00 0.00 C ATOM 336 CD2 LEU A 33 5.150 -5.501 -1.622 1.00 0.00 C ATOM 0 H LEU A 33 2.141 -2.999 -2.964 1.00 0.00 H new ATOM 0 HA LEU A 33 2.774 -4.521 -0.592 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.134 -2.252 -2.086 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.818 -3.021 -0.668 1.00 0.00 H new ATOM 0 HG LEU A 33 4.127 -4.516 -3.212 1.00 0.00 H new ATOM 0 HD11 LEU A 33 6.546 -4.470 -3.699 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.844 -2.835 -3.681 1.00 0.00 H new ATOM 0 HD13 LEU A 33 6.802 -3.407 -2.294 1.00 0.00 H new ATOM 0 HD21 LEU A 33 5.614 -6.242 -2.272 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.835 -5.249 -0.812 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.230 -5.910 -1.205 1.00 0.00 H new ATOM 348 N SER A 34 1.207 -1.881 -0.213 1.00 0.00 N ATOM 349 CA SER A 34 0.663 -0.885 0.696 1.00 0.00 C ATOM 350 C SER A 34 0.277 -1.499 2.047 1.00 0.00 C ATOM 351 O SER A 34 -0.872 -1.885 2.265 1.00 0.00 O ATOM 352 CB SER A 34 -0.552 -0.215 0.049 1.00 0.00 C ATOM 353 OG SER A 34 -0.242 1.080 -0.453 1.00 0.00 O ATOM 0 H SER A 34 0.634 -2.044 -1.041 1.00 0.00 H new ATOM 0 HA SER A 34 1.435 -0.140 0.888 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.921 -0.840 -0.764 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.356 -0.137 0.781 1.00 0.00 H new ATOM 0 HG SER A 34 -1.042 1.474 -0.859 1.00 0.00 H new ATOM 359 N GLY A 35 1.254 -1.595 2.941 1.00 0.00 N ATOM 360 CA GLY A 35 1.017 -2.142 4.260 1.00 0.00 C ATOM 361 C GLY A 35 0.972 -3.657 4.270 1.00 0.00 C ATOM 362 O GLY A 35 0.200 -4.247 5.028 1.00 0.00 O ATOM 0 H GLY A 35 2.215 -1.300 2.771 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.802 -1.802 4.935 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.075 -1.753 4.645 1.00 0.00 H new ATOM 366 N CYS A 36 1.795 -4.283 3.430 1.00 0.00 N ATOM 367 CA CYS A 36 1.853 -5.739 3.338 1.00 0.00 C ATOM 368 C CYS A 36 2.223 -6.366 4.682 1.00 0.00 C ATOM 369 O CYS A 36 3.310 -6.137 5.205 1.00 0.00 O ATOM 370 CB CYS A 36 2.865 -6.163 2.274 1.00 0.00 C ATOM 371 SG CYS A 36 2.150 -6.476 0.644 1.00 0.00 S ATOM 0 H CYS A 36 2.435 -3.799 2.800 1.00 0.00 H new ATOM 0 HA CYS A 36 0.862 -6.094 3.056 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.623 -5.385 2.181 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.374 -7.065 2.613 1.00 0.00 H new ATOM 0 HG CYS A 36 1.326 -5.518 0.340 1.00 0.00 H new ATOM 377 N PRO A 37 1.316 -7.169 5.255 1.00 0.00 N ATOM 378 CA PRO A 37 1.550 -7.825 6.542 1.00 0.00 C ATOM 379 C PRO A 37 2.450 -9.051 6.418 1.00 0.00 C ATOM 380 O PRO A 37 2.934 -9.582 7.416 1.00 0.00 O ATOM 381 CB PRO A 37 0.141 -8.223 6.981 1.00 0.00 C ATOM 382 CG PRO A 37 -0.608 -8.435 5.711 1.00 0.00 C ATOM 383 CD PRO A 37 -0.016 -7.487 4.701 1.00 0.00 C ATOM 0 HA PRO A 37 2.067 -7.178 7.250 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.157 -9.129 7.587 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.320 -7.443 7.586 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.516 -9.468 5.374 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.671 -8.239 5.850 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.060 -7.948 3.716 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.626 -6.591 4.587 1.00 0.00 H new ATOM 391 N ARG A 38 2.673 -9.492 5.188 1.00 0.00 N ATOM 392 CA ARG A 38 3.510 -10.655 4.929 1.00 0.00 C ATOM 393 C ARG A 38 4.531 -10.340 3.839 1.00 0.00 C ATOM 394 O ARG A 38 4.521 -10.940 2.763 1.00 0.00 O ATOM 395 CB ARG A 38 2.647 -11.859 4.522 1.00 0.00 C ATOM 396 CG ARG A 38 1.775 -12.399 5.647 1.00 0.00 C ATOM 397 CD ARG A 38 0.295 -12.194 5.365 1.00 0.00 C ATOM 398 NE ARG A 38 -0.475 -12.041 6.602 1.00 0.00 N ATOM 399 CZ ARG A 38 -1.808 -11.965 6.662 1.00 0.00 C ATOM 400 NH1 ARG A 38 -2.548 -12.091 5.566 1.00 0.00 N ATOM 401 NH2 ARG A 38 -2.404 -11.781 7.834 1.00 0.00 N ATOM 0 H ARG A 38 2.284 -9.060 4.350 1.00 0.00 H new ATOM 0 HA ARG A 38 4.044 -10.908 5.845 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.009 -11.571 3.687 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.298 -12.657 4.165 1.00 0.00 H new ATOM 0 HG2 ARG A 38 1.975 -13.462 5.783 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.039 -11.903 6.581 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.162 -11.310 4.742 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.089 -13.043 4.800 1.00 0.00 H new ATOM 0 HE ARG A 38 0.043 -11.989 7.479 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -2.100 -12.248 4.663 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.564 -12.031 5.627 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.845 -11.698 8.683 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.421 -11.722 7.885 1.00 0.00 H new ATOM 415 N ALA A 39 5.405 -9.386 4.117 1.00 0.00 N ATOM 416 CA ALA A 39 6.427 -8.987 3.159 1.00 0.00 C ATOM 417 C ALA A 39 7.823 -9.250 3.716 1.00 0.00 C ATOM 418 O ALA A 39 8.279 -8.476 4.590 1.00 0.00 O ATOM 419 CB ALA A 39 6.266 -7.521 2.785 1.00 0.00 C ATOM 420 OXT ALA A 39 8.455 -10.233 3.284 1.00 0.00 O ATOM 0 H ALA A 39 5.428 -8.873 4.998 1.00 0.00 H new ATOM 0 HA ALA A 39 6.302 -9.587 2.258 1.00 0.00 H new ATOM 0 HB1 ALA A 39 7.038 -7.241 2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.284 -7.365 2.339 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.360 -6.905 3.679 1.00 0.00 H new