USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 208 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 Single : A 1 VAL N :NH3+ -170:sc= -0.675 (180deg=-1.36!) USER MOD Single : A 3 HIS : no HD1:sc= -2.58 K(o=-2.6,f=-3.3!) USER MOD Single : A 6 MET CE :methyl -164:sc= -3.88! (180deg=-4.62!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 180:sc= -0.0296 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.0363 USER MOD Single : A 31 GLN : amide:sc= 0.499 X(o=0.5,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -6.993 10.222 -0.676 1.00 0.00 N ATOM 2 CA VAL A 1 -6.684 8.807 -0.314 1.00 0.00 C ATOM 3 C VAL A 1 -5.744 8.777 0.896 1.00 0.00 C ATOM 4 O VAL A 1 -5.622 9.744 1.621 1.00 0.00 O ATOM 5 CB VAL A 1 -5.994 8.198 -1.544 1.00 0.00 C ATOM 6 CG1 VAL A 1 -6.275 6.695 -1.590 1.00 0.00 C ATOM 7 CG2 VAL A 1 -6.527 8.845 -2.828 1.00 0.00 C ATOM 0 H1 VAL A 1 -7.757 10.241 -1.382 1.00 0.00 H new ATOM 0 H2 VAL A 1 -7.294 10.740 0.174 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.144 10.672 -1.073 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.582 8.249 -0.048 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.921 8.378 -1.471 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -5.787 6.260 -2.462 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -5.889 6.225 -0.686 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.350 6.528 -1.655 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -6.029 8.404 -3.691 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -7.601 8.675 -2.902 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -6.330 9.917 -2.804 1.00 0.00 H new ATOM 17 N VAL A 2 -5.076 7.679 1.120 1.00 0.00 N ATOM 18 CA VAL A 2 -4.145 7.598 2.281 1.00 0.00 C ATOM 19 C VAL A 2 -2.699 7.501 1.790 1.00 0.00 C ATOM 20 O VAL A 2 -2.120 6.434 1.739 1.00 0.00 O ATOM 21 CB VAL A 2 -4.545 6.327 3.029 1.00 0.00 C ATOM 22 CG1 VAL A 2 -6.016 6.413 3.439 1.00 0.00 C ATOM 23 CG2 VAL A 2 -4.341 5.115 2.116 1.00 0.00 C ATOM 0 H VAL A 2 -5.134 6.835 0.550 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.206 8.479 2.920 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.927 6.222 3.921 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.299 5.505 3.972 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.163 7.276 4.088 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.636 6.519 2.549 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -4.626 4.207 2.648 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.959 5.223 1.225 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.293 5.051 1.825 1.00 0.00 H new ATOM 33 N HIS A 3 -2.113 8.608 1.426 1.00 0.00 N ATOM 34 CA HIS A 3 -0.705 8.582 0.937 1.00 0.00 C ATOM 35 C HIS A 3 0.145 7.661 1.815 1.00 0.00 C ATOM 36 O HIS A 3 0.199 7.814 3.019 1.00 0.00 O ATOM 37 CB HIS A 3 -0.220 10.026 1.057 1.00 0.00 C ATOM 38 CG HIS A 3 -0.202 10.667 -0.302 1.00 0.00 C ATOM 39 ND1 HIS A 3 0.385 10.058 -1.400 1.00 0.00 N ATOM 40 CD2 HIS A 3 -0.692 11.867 -0.757 1.00 0.00 C ATOM 41 CE1 HIS A 3 0.236 10.885 -2.450 1.00 0.00 C ATOM 42 NE2 HIS A 3 -0.413 12.002 -2.114 1.00 0.00 N ATOM 0 H HIS A 3 -2.548 9.530 1.446 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.630 8.207 -0.084 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -0.874 10.586 1.725 1.00 0.00 H new ATOM 0 HB3 HIS A 3 0.778 10.050 1.495 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -1.214 12.595 -0.154 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.598 10.671 -3.445 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -0.653 12.786 -2.721 1.00 0.00 H new ATOM 50 N CYS A 4 0.812 6.710 1.223 1.00 0.00 N ATOM 51 CA CYS A 4 1.662 5.788 2.027 1.00 0.00 C ATOM 52 C CYS A 4 3.133 6.191 1.906 1.00 0.00 C ATOM 53 O CYS A 4 3.875 6.163 2.867 1.00 0.00 O ATOM 54 CB CYS A 4 1.428 4.404 1.424 1.00 0.00 C ATOM 55 SG CYS A 4 0.926 3.256 2.731 1.00 0.00 S ATOM 0 H CYS A 4 0.806 6.531 0.219 1.00 0.00 H new ATOM 0 HA CYS A 4 1.413 5.813 3.088 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.658 4.456 0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.338 4.047 0.941 1.00 0.00 H new ATOM 60 N ASP A 5 3.557 6.572 0.733 1.00 0.00 N ATOM 61 CA ASP A 5 4.978 6.985 0.552 1.00 0.00 C ATOM 62 C ASP A 5 5.069 8.111 -0.482 1.00 0.00 C ATOM 63 O ASP A 5 4.078 8.708 -0.853 1.00 0.00 O ATOM 64 CB ASP A 5 5.697 5.732 0.049 1.00 0.00 C ATOM 65 CG ASP A 5 5.445 4.573 1.015 1.00 0.00 C ATOM 66 OD1 ASP A 5 5.837 4.690 2.165 1.00 0.00 O ATOM 67 OD2 ASP A 5 4.865 3.587 0.589 1.00 0.00 O ATOM 0 H ASP A 5 2.982 6.615 -0.108 1.00 0.00 H new ATOM 0 HA ASP A 5 5.421 7.362 1.474 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.341 5.472 -0.948 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.767 5.923 -0.034 1.00 0.00 H new ATOM 72 N MET A 6 6.250 8.408 -0.949 1.00 0.00 N ATOM 73 CA MET A 6 6.401 9.496 -1.957 1.00 0.00 C ATOM 74 C MET A 6 5.616 9.155 -3.226 1.00 0.00 C ATOM 75 O MET A 6 4.851 9.954 -3.729 1.00 0.00 O ATOM 76 CB MET A 6 7.899 9.553 -2.254 1.00 0.00 C ATOM 77 CG MET A 6 8.212 10.810 -3.068 1.00 0.00 C ATOM 78 SD MET A 6 8.649 10.340 -4.760 1.00 0.00 S ATOM 79 CE MET A 6 10.026 9.242 -4.345 1.00 0.00 C ATOM 0 H MET A 6 7.117 7.945 -0.677 1.00 0.00 H new ATOM 0 HA MET A 6 6.019 10.451 -1.595 1.00 0.00 H new ATOM 0 HB2 MET A 6 8.465 9.560 -1.322 1.00 0.00 H new ATOM 0 HB3 MET A 6 8.205 8.664 -2.806 1.00 0.00 H new ATOM 0 HG2 MET A 6 7.349 11.476 -3.076 1.00 0.00 H new ATOM 0 HG3 MET A 6 9.034 11.359 -2.608 1.00 0.00 H new ATOM 0 HE1 MET A 6 10.626 9.058 -5.236 1.00 0.00 H new ATOM 0 HE2 MET A 6 10.646 9.709 -3.580 1.00 0.00 H new ATOM 0 HE3 MET A 6 9.636 8.296 -3.969 1.00 0.00 H new ATOM 89 N GLU A 7 5.805 7.973 -3.750 1.00 0.00 N ATOM 90 CA GLU A 7 5.073 7.581 -4.989 1.00 0.00 C ATOM 91 C GLU A 7 4.329 6.260 -4.771 1.00 0.00 C ATOM 92 O GLU A 7 4.582 5.277 -5.438 1.00 0.00 O ATOM 93 CB GLU A 7 6.163 7.418 -6.052 1.00 0.00 C ATOM 94 CG GLU A 7 7.037 6.210 -5.706 1.00 0.00 C ATOM 95 CD GLU A 7 8.488 6.664 -5.526 1.00 0.00 C ATOM 96 OE1 GLU A 7 8.879 7.610 -6.191 1.00 0.00 O ATOM 97 OE2 GLU A 7 9.182 6.059 -4.726 1.00 0.00 O ATOM 0 H GLU A 7 6.434 7.263 -3.374 1.00 0.00 H new ATOM 0 HA GLU A 7 4.325 8.318 -5.280 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.710 7.283 -7.034 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.774 8.319 -6.103 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.677 5.737 -4.792 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.974 5.463 -6.498 1.00 0.00 H new ATOM 104 N VAL A 8 3.412 6.231 -3.842 1.00 0.00 N ATOM 105 CA VAL A 8 2.652 4.974 -3.580 1.00 0.00 C ATOM 106 C VAL A 8 1.438 5.279 -2.687 1.00 0.00 C ATOM 107 O VAL A 8 1.575 5.754 -1.577 1.00 0.00 O ATOM 108 CB VAL A 8 3.672 4.048 -2.888 1.00 0.00 C ATOM 109 CG1 VAL A 8 3.067 3.382 -1.646 1.00 0.00 C ATOM 110 CG2 VAL A 8 4.110 2.962 -3.873 1.00 0.00 C ATOM 0 H VAL A 8 3.156 7.023 -3.253 1.00 0.00 H new ATOM 0 HA VAL A 8 2.250 4.510 -4.481 1.00 0.00 H new ATOM 0 HB VAL A 8 4.525 4.650 -2.575 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.811 2.736 -1.181 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.758 4.149 -0.936 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.201 2.787 -1.937 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.832 2.303 -3.391 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.241 2.382 -4.185 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.569 3.426 -4.746 1.00 0.00 H new ATOM 120 N ILE A 9 0.252 5.014 -3.168 1.00 0.00 N ATOM 121 CA ILE A 9 -0.966 5.295 -2.351 1.00 0.00 C ATOM 122 C ILE A 9 -1.905 4.083 -2.345 1.00 0.00 C ATOM 123 O ILE A 9 -1.812 3.206 -3.181 1.00 0.00 O ATOM 124 CB ILE A 9 -1.638 6.479 -3.042 1.00 0.00 C ATOM 125 CG1 ILE A 9 -0.722 7.702 -2.971 1.00 0.00 C ATOM 126 CG2 ILE A 9 -2.962 6.793 -2.343 1.00 0.00 C ATOM 127 CD1 ILE A 9 -0.491 8.245 -4.383 1.00 0.00 C ATOM 0 H ILE A 9 0.074 4.616 -4.090 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.718 5.507 -1.311 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.827 6.229 -4.086 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.171 8.471 -2.343 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.229 7.432 -2.513 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.442 7.638 -2.836 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.616 5.923 -2.395 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.772 7.042 -1.299 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.162 9.117 -4.335 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.024 7.475 -4.997 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.446 8.530 -4.824 1.00 0.00 H new ATOM 139 N CYS A 10 -2.818 4.036 -1.411 1.00 0.00 N ATOM 140 CA CYS A 10 -3.775 2.892 -1.348 1.00 0.00 C ATOM 141 C CYS A 10 -5.190 3.420 -1.080 1.00 0.00 C ATOM 142 O CYS A 10 -5.378 4.294 -0.256 1.00 0.00 O ATOM 143 CB CYS A 10 -3.286 2.029 -0.183 1.00 0.00 C ATOM 144 SG CYS A 10 -3.239 0.293 -0.697 1.00 0.00 S ATOM 0 H CYS A 10 -2.943 4.743 -0.687 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.815 2.324 -2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.294 2.353 0.133 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.948 2.148 0.675 1.00 0.00 H new ATOM 149 N PRO A 11 -6.141 2.881 -1.797 1.00 0.00 N ATOM 150 CA PRO A 11 -7.553 3.317 -1.646 1.00 0.00 C ATOM 151 C PRO A 11 -8.152 2.846 -0.313 1.00 0.00 C ATOM 152 O PRO A 11 -9.203 2.239 -0.274 1.00 0.00 O ATOM 153 CB PRO A 11 -8.257 2.674 -2.837 1.00 0.00 C ATOM 154 CG PRO A 11 -7.411 1.499 -3.202 1.00 0.00 C ATOM 155 CD PRO A 11 -5.994 1.827 -2.807 1.00 0.00 C ATOM 0 HA PRO A 11 -7.658 4.402 -1.631 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.269 2.365 -2.577 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.341 3.373 -3.669 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.756 0.602 -2.687 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.475 1.297 -4.271 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.481 0.955 -2.402 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.411 2.171 -3.661 1.00 0.00 H new ATOM 163 N ASP A 12 -7.499 3.156 0.777 1.00 0.00 N ATOM 164 CA ASP A 12 -8.020 2.768 2.126 1.00 0.00 C ATOM 165 C ASP A 12 -8.301 1.263 2.217 1.00 0.00 C ATOM 166 O ASP A 12 -7.542 0.517 2.806 1.00 0.00 O ATOM 167 CB ASP A 12 -9.316 3.562 2.286 1.00 0.00 C ATOM 168 CG ASP A 12 -10.084 3.049 3.506 1.00 0.00 C ATOM 169 OD1 ASP A 12 -9.495 2.326 4.292 1.00 0.00 O ATOM 170 OD2 ASP A 12 -11.249 3.388 3.633 1.00 0.00 O ATOM 0 H ASP A 12 -6.617 3.667 0.792 1.00 0.00 H new ATOM 0 HA ASP A 12 -7.294 2.983 2.910 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -9.093 4.622 2.404 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -9.928 3.463 1.390 1.00 0.00 H new ATOM 175 N GLY A 13 -9.395 0.821 1.658 1.00 0.00 N ATOM 176 CA GLY A 13 -9.753 -0.629 1.717 1.00 0.00 C ATOM 177 C GLY A 13 -8.499 -1.499 1.597 1.00 0.00 C ATOM 178 O GLY A 13 -8.448 -2.600 2.110 1.00 0.00 O ATOM 0 H GLY A 13 -10.064 1.407 1.158 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.264 -0.845 2.655 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.448 -0.871 0.913 1.00 0.00 H new ATOM 182 N TYR A 14 -7.491 -1.023 0.923 1.00 0.00 N ATOM 183 CA TYR A 14 -6.249 -1.835 0.773 1.00 0.00 C ATOM 184 C TYR A 14 -5.254 -1.510 1.888 1.00 0.00 C ATOM 185 O TYR A 14 -5.349 -0.491 2.543 1.00 0.00 O ATOM 186 CB TYR A 14 -5.681 -1.432 -0.586 1.00 0.00 C ATOM 187 CG TYR A 14 -6.557 -1.997 -1.674 1.00 0.00 C ATOM 188 CD1 TYR A 14 -7.847 -1.492 -1.860 1.00 0.00 C ATOM 189 CD2 TYR A 14 -6.081 -3.026 -2.492 1.00 0.00 C ATOM 190 CE1 TYR A 14 -8.665 -2.017 -2.867 1.00 0.00 C ATOM 191 CE2 TYR A 14 -6.899 -3.554 -3.498 1.00 0.00 C ATOM 192 CZ TYR A 14 -8.191 -3.050 -3.685 1.00 0.00 C ATOM 193 OH TYR A 14 -8.998 -3.569 -4.677 1.00 0.00 O ATOM 0 H TYR A 14 -7.471 -0.109 0.470 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.448 -2.905 0.836 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.634 -0.346 -0.667 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.662 -1.804 -0.693 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.212 -0.697 -1.227 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.083 -3.413 -2.348 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.661 -1.626 -3.013 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.533 -4.350 -4.130 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.517 -4.278 -5.153 1.00 0.00 H new ATOM 203 N THR A 15 -4.300 -2.371 2.107 1.00 0.00 N ATOM 204 CA THR A 15 -3.294 -2.116 3.177 1.00 0.00 C ATOM 205 C THR A 15 -1.889 -2.048 2.571 1.00 0.00 C ATOM 206 O THR A 15 -1.577 -2.743 1.623 1.00 0.00 O ATOM 207 CB THR A 15 -3.416 -3.307 4.132 1.00 0.00 C ATOM 208 OG1 THR A 15 -2.265 -3.361 4.965 1.00 0.00 O ATOM 209 CG2 THR A 15 -3.529 -4.604 3.329 1.00 0.00 C ATOM 0 H THR A 15 -4.173 -3.242 1.591 1.00 0.00 H new ATOM 0 HA THR A 15 -3.464 -1.169 3.690 1.00 0.00 H new ATOM 0 HB THR A 15 -4.308 -3.189 4.747 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.341 -4.121 5.579 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.616 -5.449 4.012 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.412 -4.561 2.691 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.640 -4.728 2.710 1.00 0.00 H new ATOM 217 N CYS A 16 -1.042 -1.212 3.108 1.00 0.00 N ATOM 218 CA CYS A 16 0.341 -1.095 2.560 1.00 0.00 C ATOM 219 C CYS A 16 1.219 -2.234 3.083 1.00 0.00 C ATOM 220 O CYS A 16 1.136 -2.619 4.232 1.00 0.00 O ATOM 221 CB CYS A 16 0.854 0.252 3.068 1.00 0.00 C ATOM 222 SG CYS A 16 0.657 1.499 1.772 1.00 0.00 S ATOM 0 H CYS A 16 -1.247 -0.605 3.902 1.00 0.00 H new ATOM 0 HA CYS A 16 0.359 -1.156 1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.304 0.550 3.961 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.903 0.170 3.352 1.00 0.00 H new ATOM 227 N CYS A 17 2.064 -2.774 2.247 1.00 0.00 N ATOM 228 CA CYS A 17 2.952 -3.884 2.697 1.00 0.00 C ATOM 229 C CYS A 17 4.281 -3.836 1.938 1.00 0.00 C ATOM 230 O CYS A 17 4.323 -3.985 0.734 1.00 0.00 O ATOM 231 CB CYS A 17 2.187 -5.165 2.359 1.00 0.00 C ATOM 232 SG CYS A 17 1.797 -6.056 3.884 1.00 0.00 S ATOM 0 H CYS A 17 2.178 -2.495 1.273 1.00 0.00 H new ATOM 0 HA CYS A 17 3.189 -3.820 3.759 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.270 -4.922 1.822 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.785 -5.795 1.700 1.00 0.00 H new ATOM 0 HG CYS A 17 1.145 -7.143 3.597 1.00 0.00 H new ATOM 238 N ARG A 18 5.367 -3.631 2.630 1.00 0.00 N ATOM 239 CA ARG A 18 6.690 -3.575 1.943 1.00 0.00 C ATOM 240 C ARG A 18 7.101 -4.978 1.483 1.00 0.00 C ATOM 241 O ARG A 18 6.752 -5.968 2.095 1.00 0.00 O ATOM 242 CB ARG A 18 7.661 -3.044 2.996 1.00 0.00 C ATOM 243 CG ARG A 18 7.919 -1.555 2.749 1.00 0.00 C ATOM 244 CD ARG A 18 9.425 -1.312 2.613 1.00 0.00 C ATOM 245 NE ARG A 18 9.578 0.169 2.619 1.00 0.00 N ATOM 246 CZ ARG A 18 10.185 0.767 1.630 1.00 0.00 C ATOM 247 NH1 ARG A 18 9.964 0.385 0.401 1.00 0.00 N ATOM 248 NH2 ARG A 18 11.012 1.748 1.869 1.00 0.00 N ATOM 0 H ARG A 18 5.397 -3.500 3.641 1.00 0.00 H new ATOM 0 HA ARG A 18 6.672 -2.943 1.055 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.248 -3.192 3.994 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.599 -3.598 2.954 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.405 -1.231 1.844 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.518 -0.964 3.572 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.974 -1.769 3.436 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.813 -1.745 1.691 1.00 0.00 H new ATOM 0 HE ARG A 18 9.208 0.717 3.396 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.317 -0.381 0.214 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.438 0.852 -0.371 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.184 2.048 2.829 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.486 2.215 1.096 1.00 0.00 H new ATOM 262 N LEU A 19 7.834 -5.072 0.406 1.00 0.00 N ATOM 263 CA LEU A 19 8.256 -6.413 -0.092 1.00 0.00 C ATOM 264 C LEU A 19 9.588 -6.828 0.542 1.00 0.00 C ATOM 265 O LEU A 19 10.239 -6.036 1.195 1.00 0.00 O ATOM 266 CB LEU A 19 8.414 -6.239 -1.602 1.00 0.00 C ATOM 267 CG LEU A 19 7.303 -7.005 -2.321 1.00 0.00 C ATOM 268 CD1 LEU A 19 6.225 -6.025 -2.783 1.00 0.00 C ATOM 269 CD2 LEU A 19 7.888 -7.725 -3.538 1.00 0.00 C ATOM 0 H LEU A 19 8.158 -4.280 -0.149 1.00 0.00 H new ATOM 0 HA LEU A 19 7.534 -7.190 0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.370 -5.182 -1.864 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.389 -6.606 -1.921 1.00 0.00 H new ATOM 0 HG LEU A 19 6.865 -7.734 -1.640 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.433 -6.571 -3.296 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.809 -5.508 -1.918 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.664 -5.297 -3.465 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.097 -8.272 -4.052 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.325 -6.994 -4.218 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.659 -8.423 -3.212 1.00 0.00 H new ATOM 281 N PRO A 20 9.946 -8.065 0.324 1.00 0.00 N ATOM 282 CA PRO A 20 11.214 -8.603 0.877 1.00 0.00 C ATOM 283 C PRO A 20 12.411 -8.032 0.112 1.00 0.00 C ATOM 284 O PRO A 20 13.551 -8.287 0.443 1.00 0.00 O ATOM 285 CB PRO A 20 11.095 -10.107 0.652 1.00 0.00 C ATOM 286 CG PRO A 20 10.147 -10.253 -0.496 1.00 0.00 C ATOM 287 CD PRO A 20 9.212 -9.071 -0.452 1.00 0.00 C ATOM 0 HA PRO A 20 11.369 -8.346 1.925 1.00 0.00 H new ATOM 0 HB2 PRO A 20 12.064 -10.550 0.422 1.00 0.00 H new ATOM 0 HB3 PRO A 20 10.718 -10.611 1.542 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.689 -10.281 -1.442 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.591 -11.187 -0.420 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.978 -8.710 -1.453 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.265 -9.329 0.023 1.00 0.00 H new ATOM 295 N SER A 21 12.158 -7.258 -0.909 1.00 0.00 N ATOM 296 CA SER A 21 13.280 -6.668 -1.693 1.00 0.00 C ATOM 297 C SER A 21 13.365 -5.163 -1.435 1.00 0.00 C ATOM 298 O SER A 21 13.853 -4.407 -2.252 1.00 0.00 O ATOM 299 CB SER A 21 12.935 -6.948 -3.154 1.00 0.00 C ATOM 300 OG SER A 21 13.287 -8.289 -3.472 1.00 0.00 O ATOM 0 H SER A 21 11.224 -7.009 -1.233 1.00 0.00 H new ATOM 0 HA SER A 21 14.246 -7.092 -1.419 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.870 -6.789 -3.325 1.00 0.00 H new ATOM 0 HB3 SER A 21 13.469 -6.256 -3.805 1.00 0.00 H new ATOM 0 HG SER A 21 13.065 -8.472 -4.409 1.00 0.00 H new ATOM 306 N GLY A 22 12.894 -4.727 -0.302 1.00 0.00 N ATOM 307 CA GLY A 22 12.944 -3.272 0.021 1.00 0.00 C ATOM 308 C GLY A 22 12.029 -2.497 -0.930 1.00 0.00 C ATOM 309 O GLY A 22 12.435 -1.531 -1.544 1.00 0.00 O ATOM 0 H GLY A 22 12.475 -5.316 0.418 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.633 -3.109 1.053 1.00 0.00 H new ATOM 0 HA3 GLY A 22 13.967 -2.906 -0.066 1.00 0.00 H new ATOM 313 N ALA A 23 10.796 -2.909 -1.056 1.00 0.00 N ATOM 314 CA ALA A 23 9.860 -2.188 -1.966 1.00 0.00 C ATOM 315 C ALA A 23 8.493 -2.023 -1.297 1.00 0.00 C ATOM 316 O ALA A 23 8.317 -2.339 -0.136 1.00 0.00 O ATOM 317 CB ALA A 23 9.744 -3.077 -3.205 1.00 0.00 C ATOM 0 H ALA A 23 10.397 -3.712 -0.569 1.00 0.00 H new ATOM 0 HA ALA A 23 10.216 -1.188 -2.214 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.069 -2.613 -3.924 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.728 -3.201 -3.658 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.352 -4.053 -2.917 1.00 0.00 H new ATOM 323 N TRP A 24 7.523 -1.531 -2.019 1.00 0.00 N ATOM 324 CA TRP A 24 6.168 -1.348 -1.423 1.00 0.00 C ATOM 325 C TRP A 24 5.127 -2.151 -2.206 1.00 0.00 C ATOM 326 O TRP A 24 5.244 -2.339 -3.401 1.00 0.00 O ATOM 327 CB TRP A 24 5.880 0.147 -1.543 1.00 0.00 C ATOM 328 CG TRP A 24 6.255 0.834 -0.270 1.00 0.00 C ATOM 329 CD1 TRP A 24 7.124 1.867 -0.171 1.00 0.00 C ATOM 330 CD2 TRP A 24 5.788 0.561 1.083 1.00 0.00 C ATOM 331 NE1 TRP A 24 7.221 2.245 1.155 1.00 0.00 N ATOM 332 CE2 TRP A 24 6.417 1.469 1.968 1.00 0.00 C ATOM 333 CE3 TRP A 24 4.892 -0.378 1.622 1.00 0.00 C ATOM 334 CZ2 TRP A 24 6.163 1.447 3.340 1.00 0.00 C ATOM 335 CZ3 TRP A 24 4.633 -0.402 3.003 1.00 0.00 C ATOM 336 CH2 TRP A 24 5.268 0.508 3.859 1.00 0.00 C ATOM 0 H TRP A 24 7.610 -1.248 -2.995 1.00 0.00 H new ATOM 0 HA TRP A 24 6.127 -1.694 -0.390 1.00 0.00 H new ATOM 0 HB2 TRP A 24 6.442 0.570 -2.376 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.823 0.308 -1.757 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.655 2.322 -0.994 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.813 3.004 1.492 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.400 -1.085 0.971 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.655 2.150 3.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 3.941 -1.126 3.407 1.00 0.00 H new ATOM 0 HH2 TRP A 24 5.066 0.483 4.920 1.00 0.00 H new ATOM 347 N GLY A 25 4.108 -2.623 -1.542 1.00 0.00 N ATOM 348 CA GLY A 25 3.057 -3.410 -2.246 1.00 0.00 C ATOM 349 C GLY A 25 1.727 -3.266 -1.500 1.00 0.00 C ATOM 350 O GLY A 25 1.637 -3.527 -0.317 1.00 0.00 O ATOM 0 H GLY A 25 3.958 -2.497 -0.541 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.951 -3.059 -3.272 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.346 -4.460 -2.297 1.00 0.00 H new ATOM 354 N CYS A 26 0.694 -2.855 -2.184 1.00 0.00 N ATOM 355 CA CYS A 26 -0.630 -2.698 -1.513 1.00 0.00 C ATOM 356 C CYS A 26 -1.483 -3.945 -1.756 1.00 0.00 C ATOM 357 O CYS A 26 -1.627 -4.403 -2.872 1.00 0.00 O ATOM 358 CB CYS A 26 -1.268 -1.471 -2.167 1.00 0.00 C ATOM 359 SG CYS A 26 -1.277 -0.094 -0.991 1.00 0.00 S ATOM 0 H CYS A 26 0.708 -2.621 -3.177 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.539 -2.575 -0.434 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.713 -1.194 -3.063 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.286 -1.701 -2.481 1.00 0.00 H new ATOM 364 N CYS A 27 -2.047 -4.503 -0.719 1.00 0.00 N ATOM 365 CA CYS A 27 -2.883 -5.727 -0.899 1.00 0.00 C ATOM 366 C CYS A 27 -4.265 -5.532 -0.269 1.00 0.00 C ATOM 367 O CYS A 27 -4.424 -4.768 0.662 1.00 0.00 O ATOM 368 CB CYS A 27 -2.117 -6.836 -0.178 1.00 0.00 C ATOM 369 SG CYS A 27 -0.596 -7.206 -1.088 1.00 0.00 S ATOM 0 H CYS A 27 -1.966 -4.167 0.241 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.049 -5.959 -1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.879 -6.526 0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.735 -7.730 -0.102 1.00 0.00 H new ATOM 0 HG CYS A 27 0.058 -8.148 -0.475 1.00 0.00 H new ATOM 375 N PRO A 28 -5.221 -6.243 -0.805 1.00 0.00 N ATOM 376 CA PRO A 28 -6.613 -6.161 -0.298 1.00 0.00 C ATOM 377 C PRO A 28 -6.727 -6.868 1.056 1.00 0.00 C ATOM 378 O PRO A 28 -5.992 -7.788 1.350 1.00 0.00 O ATOM 379 CB PRO A 28 -7.426 -6.893 -1.363 1.00 0.00 C ATOM 380 CG PRO A 28 -6.456 -7.824 -2.018 1.00 0.00 C ATOM 381 CD PRO A 28 -5.096 -7.181 -1.925 1.00 0.00 C ATOM 0 HA PRO A 28 -6.953 -5.138 -0.139 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.258 -7.439 -0.918 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.851 -6.195 -2.084 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.458 -8.795 -1.522 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -6.730 -7.997 -3.059 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -4.317 -7.921 -1.741 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -4.834 -6.666 -2.849 1.00 0.00 H new ATOM 389 N PHE A 29 -7.644 -6.444 1.881 1.00 0.00 N ATOM 390 CA PHE A 29 -7.799 -7.094 3.214 1.00 0.00 C ATOM 391 C PHE A 29 -9.214 -7.660 3.372 1.00 0.00 C ATOM 392 O PHE A 29 -10.167 -7.139 2.828 1.00 0.00 O ATOM 393 CB PHE A 29 -7.548 -5.980 4.230 1.00 0.00 C ATOM 394 CG PHE A 29 -6.764 -6.534 5.393 1.00 0.00 C ATOM 395 CD1 PHE A 29 -5.596 -7.271 5.161 1.00 0.00 C ATOM 396 CD2 PHE A 29 -7.201 -6.312 6.704 1.00 0.00 C ATOM 397 CE1 PHE A 29 -4.867 -7.786 6.238 1.00 0.00 C ATOM 398 CE2 PHE A 29 -6.472 -6.827 7.782 1.00 0.00 C ATOM 399 CZ PHE A 29 -5.305 -7.565 7.549 1.00 0.00 C ATOM 0 H PHE A 29 -8.291 -5.678 1.691 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.111 -7.929 3.346 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -6.999 -5.163 3.763 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -8.496 -5.569 4.578 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.258 -7.442 4.150 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -8.101 -5.743 6.884 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -3.966 -8.354 6.058 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -6.809 -6.655 8.793 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.743 -7.964 8.381 1.00 0.00 H new ATOM 409 N THR A 30 -9.353 -8.725 4.114 1.00 0.00 N ATOM 410 CA THR A 30 -10.703 -9.330 4.311 1.00 0.00 C ATOM 411 C THR A 30 -10.896 -9.715 5.781 1.00 0.00 C ATOM 412 O THR A 30 -10.713 -10.854 6.162 1.00 0.00 O ATOM 413 CB THR A 30 -10.710 -10.575 3.422 1.00 0.00 C ATOM 414 OG1 THR A 30 -9.710 -10.446 2.421 1.00 0.00 O ATOM 415 CG2 THR A 30 -12.081 -10.724 2.758 1.00 0.00 C ATOM 0 H THR A 30 -8.590 -9.203 4.593 1.00 0.00 H new ATOM 0 HA THR A 30 -11.509 -8.643 4.054 1.00 0.00 H new ATOM 0 HB THR A 30 -10.506 -11.456 4.030 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.712 -11.244 1.852 1.00 0.00 H new ATOM 0 HG21 THR A 30 -12.084 -11.611 2.125 1.00 0.00 H new ATOM 0 HG22 THR A 30 -12.848 -10.823 3.526 1.00 0.00 H new ATOM 0 HG23 THR A 30 -12.288 -9.844 2.150 1.00 0.00 H new ATOM 423 N GLN A 31 -11.260 -8.774 6.608 1.00 0.00 N ATOM 424 CA GLN A 31 -11.460 -9.087 8.052 1.00 0.00 C ATOM 425 C GLN A 31 -12.749 -8.437 8.562 1.00 0.00 C ATOM 426 O GLN A 31 -13.795 -9.054 8.599 1.00 0.00 O ATOM 427 CB GLN A 31 -10.243 -8.487 8.756 1.00 0.00 C ATOM 428 CG GLN A 31 -9.603 -9.541 9.661 1.00 0.00 C ATOM 429 CD GLN A 31 -8.666 -10.422 8.832 1.00 0.00 C ATOM 430 OE1 GLN A 31 -8.918 -11.599 8.656 1.00 0.00 O ATOM 431 NE2 GLN A 31 -7.590 -9.901 8.311 1.00 0.00 N ATOM 0 H GLN A 31 -11.428 -7.802 6.347 1.00 0.00 H new ATOM 0 HA GLN A 31 -11.552 -10.158 8.234 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -9.520 -8.138 8.019 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -10.542 -7.620 9.345 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.048 -9.057 10.465 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.375 -10.152 10.129 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -7.378 -8.914 8.458 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -6.960 -10.480 7.756 1.00 0.00 H new TER 440 GLN A 31