USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 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+ -98:sc= -1.9! (180deg=-2.85!) USER MOD Single : A 3 HIS : no HD1:sc= -0.346 X(o=-0.35,f=-0.36) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -68:sc= 0.963 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=-0.00465 USER MOD Single : A 30 THR OG1 : rot -60:sc= 1.19 USER MOD Single : A 31 GLN : amide:sc= -0.257 K(o=-0.26,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -6.932 9.348 1.180 1.00 0.00 N ATOM 2 CA VAL A 1 -6.300 8.056 0.782 1.00 0.00 C ATOM 3 C VAL A 1 -5.199 7.675 1.774 1.00 0.00 C ATOM 4 O VAL A 1 -4.945 8.376 2.733 1.00 0.00 O ATOM 5 CB VAL A 1 -5.706 8.317 -0.602 1.00 0.00 C ATOM 6 CG1 VAL A 1 -6.831 8.608 -1.595 1.00 0.00 C ATOM 7 CG2 VAL A 1 -4.768 9.523 -0.532 1.00 0.00 C ATOM 0 H1 VAL A 1 -7.812 9.158 1.701 1.00 0.00 H new ATOM 0 H2 VAL A 1 -6.278 9.881 1.788 1.00 0.00 H new ATOM 0 H3 VAL A 1 -7.147 9.906 0.329 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.015 7.233 0.772 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.150 7.439 -0.930 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -6.406 8.794 -2.582 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.503 7.751 -1.645 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.387 9.487 -1.268 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -4.343 9.711 -1.518 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.326 10.400 -0.204 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -3.965 9.319 0.176 1.00 0.00 H new ATOM 17 N VAL A 2 -4.541 6.570 1.550 1.00 0.00 N ATOM 18 CA VAL A 2 -3.457 6.149 2.484 1.00 0.00 C ATOM 19 C VAL A 2 -2.089 6.332 1.820 1.00 0.00 C ATOM 20 O VAL A 2 -1.662 5.525 1.020 1.00 0.00 O ATOM 21 CB VAL A 2 -3.726 4.669 2.765 1.00 0.00 C ATOM 22 CG1 VAL A 2 -2.799 4.185 3.878 1.00 0.00 C ATOM 23 CG2 VAL A 2 -5.181 4.491 3.201 1.00 0.00 C ATOM 0 H VAL A 2 -4.706 5.942 0.763 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.447 6.740 3.400 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.542 4.088 1.861 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.990 3.131 4.078 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.762 4.313 3.569 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.982 4.765 4.782 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.374 3.437 3.402 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.364 5.072 4.105 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.844 4.837 2.408 1.00 0.00 H new ATOM 33 N HIS A 3 -1.396 7.390 2.150 1.00 0.00 N ATOM 34 CA HIS A 3 -0.054 7.624 1.539 1.00 0.00 C ATOM 35 C HIS A 3 1.008 6.799 2.270 1.00 0.00 C ATOM 36 O HIS A 3 1.607 7.250 3.226 1.00 0.00 O ATOM 37 CB HIS A 3 0.214 9.117 1.723 1.00 0.00 C ATOM 38 CG HIS A 3 -0.345 9.879 0.553 1.00 0.00 C ATOM 39 ND1 HIS A 3 0.356 10.033 -0.634 1.00 0.00 N ATOM 40 CD2 HIS A 3 -1.535 10.539 0.375 1.00 0.00 C ATOM 41 CE1 HIS A 3 -0.413 10.761 -1.465 1.00 0.00 C ATOM 42 NE2 HIS A 3 -1.576 11.095 -0.900 1.00 0.00 N ATOM 0 H HIS A 3 -1.700 8.101 2.815 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.023 7.331 0.490 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -0.242 9.467 2.649 1.00 0.00 H new ATOM 0 HB3 HIS A 3 1.286 9.296 1.808 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -2.320 10.615 1.112 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.124 11.041 -2.467 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -2.332 11.640 -1.314 1.00 0.00 H new ATOM 50 N CYS A 4 1.246 5.593 1.830 1.00 0.00 N ATOM 51 CA CYS A 4 2.267 4.742 2.506 1.00 0.00 C ATOM 52 C CYS A 4 3.666 5.052 1.961 1.00 0.00 C ATOM 53 O CYS A 4 4.635 4.415 2.319 1.00 0.00 O ATOM 54 CB CYS A 4 1.863 3.305 2.175 1.00 0.00 C ATOM 55 SG CYS A 4 0.456 2.824 3.209 1.00 0.00 S ATOM 0 H CYS A 4 0.779 5.161 1.033 1.00 0.00 H new ATOM 0 HA CYS A 4 2.305 4.917 3.581 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.599 3.223 1.121 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.702 2.631 2.346 1.00 0.00 H new ATOM 60 N ASP A 5 3.778 6.026 1.099 1.00 0.00 N ATOM 61 CA ASP A 5 5.117 6.371 0.541 1.00 0.00 C ATOM 62 C ASP A 5 5.051 7.696 -0.220 1.00 0.00 C ATOM 63 O ASP A 5 4.096 8.441 -0.110 1.00 0.00 O ATOM 64 CB ASP A 5 5.456 5.224 -0.408 1.00 0.00 C ATOM 65 CG ASP A 5 6.944 4.889 -0.297 1.00 0.00 C ATOM 66 OD1 ASP A 5 7.529 5.215 0.723 1.00 0.00 O ATOM 67 OD2 ASP A 5 7.474 4.314 -1.232 1.00 0.00 O ATOM 0 H ASP A 5 3.004 6.596 0.758 1.00 0.00 H new ATOM 0 HA ASP A 5 5.869 6.493 1.320 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.856 4.347 -0.164 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.211 5.502 -1.433 1.00 0.00 H new ATOM 72 N MET A 6 6.061 7.999 -0.989 1.00 0.00 N ATOM 73 CA MET A 6 6.061 9.279 -1.752 1.00 0.00 C ATOM 74 C MET A 6 5.582 9.050 -3.189 1.00 0.00 C ATOM 75 O MET A 6 5.053 9.942 -3.823 1.00 0.00 O ATOM 76 CB MET A 6 7.520 9.739 -1.747 1.00 0.00 C ATOM 77 CG MET A 6 8.017 9.861 -0.305 1.00 0.00 C ATOM 78 SD MET A 6 9.679 10.576 -0.298 1.00 0.00 S ATOM 79 CE MET A 6 10.573 9.066 0.145 1.00 0.00 C ATOM 0 H MET A 6 6.887 7.415 -1.122 1.00 0.00 H new ATOM 0 HA MET A 6 5.392 10.018 -1.311 1.00 0.00 H new ATOM 0 HB2 MET A 6 8.138 9.028 -2.296 1.00 0.00 H new ATOM 0 HB3 MET A 6 7.611 10.699 -2.256 1.00 0.00 H new ATOM 0 HG2 MET A 6 7.338 10.487 0.273 1.00 0.00 H new ATOM 0 HG3 MET A 6 8.029 8.880 0.171 1.00 0.00 H new ATOM 0 HE1 MET A 6 11.640 9.280 0.206 1.00 0.00 H new ATOM 0 HE2 MET A 6 10.219 8.704 1.110 1.00 0.00 H new ATOM 0 HE3 MET A 6 10.399 8.304 -0.615 1.00 0.00 H new ATOM 89 N GLU A 7 5.767 7.868 -3.713 1.00 0.00 N ATOM 90 CA GLU A 7 5.325 7.598 -5.113 1.00 0.00 C ATOM 91 C GLU A 7 4.098 6.680 -5.128 1.00 0.00 C ATOM 92 O GLU A 7 3.127 6.942 -5.809 1.00 0.00 O ATOM 93 CB GLU A 7 6.517 6.907 -5.778 1.00 0.00 C ATOM 94 CG GLU A 7 7.620 7.934 -6.047 1.00 0.00 C ATOM 95 CD GLU A 7 7.767 8.143 -7.555 1.00 0.00 C ATOM 96 OE1 GLU A 7 6.877 8.737 -8.141 1.00 0.00 O ATOM 97 OE2 GLU A 7 8.769 7.707 -8.098 1.00 0.00 O ATOM 0 H GLU A 7 6.203 7.080 -3.235 1.00 0.00 H new ATOM 0 HA GLU A 7 5.036 8.512 -5.632 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.895 6.112 -5.135 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.205 6.440 -6.712 1.00 0.00 H new ATOM 0 HG2 GLU A 7 7.378 8.879 -5.560 1.00 0.00 H new ATOM 0 HG3 GLU A 7 8.563 7.589 -5.623 1.00 0.00 H new ATOM 104 N VAL A 8 4.133 5.604 -4.389 1.00 0.00 N ATOM 105 CA VAL A 8 2.963 4.677 -4.374 1.00 0.00 C ATOM 106 C VAL A 8 1.977 5.082 -3.267 1.00 0.00 C ATOM 107 O VAL A 8 2.366 5.420 -2.167 1.00 0.00 O ATOM 108 CB VAL A 8 3.570 3.282 -4.125 1.00 0.00 C ATOM 109 CG1 VAL A 8 3.514 2.918 -2.638 1.00 0.00 C ATOM 110 CG2 VAL A 8 2.793 2.237 -4.929 1.00 0.00 C ATOM 0 H VAL A 8 4.917 5.327 -3.798 1.00 0.00 H new ATOM 0 HA VAL A 8 2.392 4.699 -5.302 1.00 0.00 H new ATOM 0 HB VAL A 8 4.613 3.299 -4.441 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.948 1.929 -2.489 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.077 3.652 -2.062 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.477 2.913 -2.303 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.222 1.250 -4.753 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.749 2.240 -4.616 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.854 2.475 -5.991 1.00 0.00 H new ATOM 120 N ILE A 9 0.703 5.049 -3.555 1.00 0.00 N ATOM 121 CA ILE A 9 -0.310 5.429 -2.523 1.00 0.00 C ATOM 122 C ILE A 9 -1.623 4.681 -2.774 1.00 0.00 C ATOM 123 O ILE A 9 -2.132 4.654 -3.877 1.00 0.00 O ATOM 124 CB ILE A 9 -0.510 6.937 -2.690 1.00 0.00 C ATOM 125 CG1 ILE A 9 -1.356 7.208 -3.938 1.00 0.00 C ATOM 126 CG2 ILE A 9 0.850 7.620 -2.839 1.00 0.00 C ATOM 127 CD1 ILE A 9 -1.317 8.701 -4.269 1.00 0.00 C ATOM 0 H ILE A 9 0.319 4.776 -4.459 1.00 0.00 H new ATOM 0 HA ILE A 9 0.015 5.175 -1.514 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.021 7.332 -1.812 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.977 6.628 -4.780 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.385 6.889 -3.769 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.707 8.694 -2.958 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.452 7.430 -1.950 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.362 7.223 -3.715 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.919 8.893 -5.157 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.717 9.270 -3.430 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.287 9.005 -4.456 1.00 0.00 H new ATOM 139 N CYS A 10 -2.176 4.078 -1.759 1.00 0.00 N ATOM 140 CA CYS A 10 -3.457 3.334 -1.938 1.00 0.00 C ATOM 141 C CYS A 10 -4.521 3.889 -0.987 1.00 0.00 C ATOM 142 O CYS A 10 -4.201 4.569 -0.033 1.00 0.00 O ATOM 143 CB CYS A 10 -3.123 1.885 -1.584 1.00 0.00 C ATOM 144 SG CYS A 10 -2.326 1.091 -3.002 1.00 0.00 S ATOM 0 H CYS A 10 -1.797 4.067 -0.812 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.854 3.424 -2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.463 1.853 -0.717 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.031 1.346 -1.314 1.00 0.00 H new ATOM 149 N PRO A 11 -5.756 3.581 -1.276 1.00 0.00 N ATOM 150 CA PRO A 11 -6.870 4.054 -0.431 1.00 0.00 C ATOM 151 C PRO A 11 -7.055 3.133 0.782 1.00 0.00 C ATOM 152 O PRO A 11 -6.413 2.108 0.901 1.00 0.00 O ATOM 153 CB PRO A 11 -8.072 4.003 -1.365 1.00 0.00 C ATOM 154 CG PRO A 11 -7.730 2.992 -2.420 1.00 0.00 C ATOM 155 CD PRO A 11 -6.230 2.779 -2.405 1.00 0.00 C ATOM 0 HA PRO A 11 -6.708 5.050 -0.019 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.974 3.715 -0.825 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.264 4.980 -1.808 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.249 2.053 -2.229 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.054 3.341 -3.400 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.980 1.726 -2.276 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.774 3.103 -3.341 1.00 0.00 H new ATOM 163 N ASP A 12 -7.918 3.502 1.690 1.00 0.00 N ATOM 164 CA ASP A 12 -8.136 2.665 2.908 1.00 0.00 C ATOM 165 C ASP A 12 -8.708 1.292 2.542 1.00 0.00 C ATOM 166 O ASP A 12 -8.638 0.356 3.313 1.00 0.00 O ATOM 167 CB ASP A 12 -9.144 3.450 3.749 1.00 0.00 C ATOM 168 CG ASP A 12 -8.763 3.354 5.227 1.00 0.00 C ATOM 169 OD1 ASP A 12 -7.643 2.960 5.507 1.00 0.00 O ATOM 170 OD2 ASP A 12 -9.599 3.678 6.056 1.00 0.00 O ATOM 0 H ASP A 12 -8.484 4.349 1.642 1.00 0.00 H new ATOM 0 HA ASP A 12 -7.203 2.478 3.439 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -9.161 4.493 3.434 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -10.148 3.054 3.595 1.00 0.00 H new ATOM 175 N GLY A 13 -9.275 1.160 1.375 1.00 0.00 N ATOM 176 CA GLY A 13 -9.853 -0.155 0.975 1.00 0.00 C ATOM 177 C GLY A 13 -8.732 -1.180 0.775 1.00 0.00 C ATOM 178 O GLY A 13 -8.986 -2.342 0.529 1.00 0.00 O ATOM 0 H GLY A 13 -9.363 1.903 0.682 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.545 -0.505 1.741 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.425 -0.045 0.054 1.00 0.00 H new ATOM 182 N TYR A 14 -7.497 -0.767 0.873 1.00 0.00 N ATOM 183 CA TYR A 14 -6.377 -1.732 0.679 1.00 0.00 C ATOM 184 C TYR A 14 -5.342 -1.600 1.796 1.00 0.00 C ATOM 185 O TYR A 14 -5.423 -0.731 2.640 1.00 0.00 O ATOM 186 CB TYR A 14 -5.749 -1.347 -0.658 1.00 0.00 C ATOM 187 CG TYR A 14 -6.726 -1.618 -1.771 1.00 0.00 C ATOM 188 CD1 TYR A 14 -7.630 -0.627 -2.157 1.00 0.00 C ATOM 189 CD2 TYR A 14 -6.723 -2.859 -2.419 1.00 0.00 C ATOM 190 CE1 TYR A 14 -8.537 -0.874 -3.196 1.00 0.00 C ATOM 191 CE2 TYR A 14 -7.627 -3.107 -3.457 1.00 0.00 C ATOM 192 CZ TYR A 14 -8.535 -2.114 -3.846 1.00 0.00 C ATOM 193 OH TYR A 14 -9.427 -2.358 -4.870 1.00 0.00 O ATOM 0 H TYR A 14 -7.216 0.192 1.078 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.730 -2.763 0.695 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.473 -0.293 -0.651 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.833 -1.915 -0.818 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.630 0.329 -1.655 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.023 -3.624 -2.118 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.237 -0.108 -3.495 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.625 -4.064 -3.958 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.291 -3.266 -5.213 1.00 0.00 H new ATOM 203 N THR A 15 -4.361 -2.459 1.791 1.00 0.00 N ATOM 204 CA THR A 15 -3.299 -2.396 2.832 1.00 0.00 C ATOM 205 C THR A 15 -1.927 -2.392 2.156 1.00 0.00 C ATOM 206 O THR A 15 -1.570 -3.314 1.447 1.00 0.00 O ATOM 207 CB THR A 15 -3.484 -3.659 3.679 1.00 0.00 C ATOM 208 OG1 THR A 15 -2.919 -4.772 3.001 1.00 0.00 O ATOM 209 CG2 THR A 15 -4.976 -3.906 3.917 1.00 0.00 C ATOM 0 H THR A 15 -4.249 -3.206 1.106 1.00 0.00 H new ATOM 0 HA THR A 15 -3.364 -1.497 3.444 1.00 0.00 H new ATOM 0 HB THR A 15 -2.984 -3.527 4.638 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.446 -4.968 2.198 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.104 -4.805 4.520 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.407 -3.053 4.441 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.481 -4.036 2.960 1.00 0.00 H new ATOM 217 N CYS A 16 -1.161 -1.355 2.354 1.00 0.00 N ATOM 218 CA CYS A 16 0.182 -1.285 1.709 1.00 0.00 C ATOM 219 C CYS A 16 1.212 -2.074 2.520 1.00 0.00 C ATOM 220 O CYS A 16 1.423 -1.824 3.690 1.00 0.00 O ATOM 221 CB CYS A 16 0.538 0.203 1.694 1.00 0.00 C ATOM 222 SG CYS A 16 0.630 0.820 3.395 1.00 0.00 S ATOM 0 H CYS A 16 -1.406 -0.553 2.934 1.00 0.00 H new ATOM 0 HA CYS A 16 0.176 -1.716 0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.492 0.354 1.189 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.212 0.761 1.133 1.00 0.00 H new ATOM 227 N CYS A 17 1.862 -3.020 1.899 1.00 0.00 N ATOM 228 CA CYS A 17 2.886 -3.823 2.623 1.00 0.00 C ATOM 229 C CYS A 17 4.257 -3.621 1.973 1.00 0.00 C ATOM 230 O CYS A 17 4.416 -3.780 0.779 1.00 0.00 O ATOM 231 CB CYS A 17 2.431 -5.276 2.480 1.00 0.00 C ATOM 232 SG CYS A 17 1.509 -5.767 3.960 1.00 0.00 S ATOM 0 H CYS A 17 1.727 -3.271 0.920 1.00 0.00 H new ATOM 0 HA CYS A 17 2.979 -3.532 3.669 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.805 -5.387 1.595 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.294 -5.927 2.343 1.00 0.00 H new ATOM 0 HG CYS A 17 1.119 -7.001 3.839 1.00 0.00 H new ATOM 238 N ARG A 18 5.247 -3.267 2.745 1.00 0.00 N ATOM 239 CA ARG A 18 6.603 -3.052 2.163 1.00 0.00 C ATOM 240 C ARG A 18 7.333 -4.388 2.008 1.00 0.00 C ATOM 241 O ARG A 18 7.521 -5.120 2.960 1.00 0.00 O ATOM 242 CB ARG A 18 7.326 -2.157 3.169 1.00 0.00 C ATOM 243 CG ARG A 18 8.082 -1.058 2.422 1.00 0.00 C ATOM 244 CD ARG A 18 9.542 -1.040 2.882 1.00 0.00 C ATOM 245 NE ARG A 18 9.929 0.398 2.882 1.00 0.00 N ATOM 246 CZ ARG A 18 11.042 0.775 2.315 1.00 0.00 C ATOM 247 NH1 ARG A 18 12.152 0.793 3.003 1.00 0.00 N ATOM 248 NH2 ARG A 18 11.045 1.133 1.060 1.00 0.00 N ATOM 0 H ARG A 18 5.177 -3.117 3.752 1.00 0.00 H new ATOM 0 HA ARG A 18 6.560 -2.600 1.172 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.608 -1.714 3.860 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.020 -2.749 3.766 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.030 -1.232 1.347 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.618 -0.090 2.611 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.648 -1.477 3.875 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.175 -1.619 2.209 1.00 0.00 H new ATOM 0 HE ARG A 18 9.324 1.089 3.326 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.149 0.512 3.984 1.00 0.00 H new ATOM 0 HH12 ARG A 18 13.022 1.088 2.560 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.178 1.118 0.523 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.915 1.428 0.616 1.00 0.00 H new ATOM 262 N LEU A 19 7.746 -4.711 0.812 1.00 0.00 N ATOM 263 CA LEU A 19 8.465 -6.000 0.592 1.00 0.00 C ATOM 264 C LEU A 19 9.831 -5.967 1.282 1.00 0.00 C ATOM 265 O LEU A 19 10.266 -4.934 1.750 1.00 0.00 O ATOM 266 CB LEU A 19 8.631 -6.098 -0.924 1.00 0.00 C ATOM 267 CG LEU A 19 7.930 -7.354 -1.440 1.00 0.00 C ATOM 268 CD1 LEU A 19 6.517 -6.994 -1.903 1.00 0.00 C ATOM 269 CD2 LEU A 19 8.718 -7.931 -2.617 1.00 0.00 C ATOM 0 H LEU A 19 7.617 -4.139 -0.022 1.00 0.00 H new ATOM 0 HA LEU A 19 7.925 -6.854 1.001 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.212 -5.213 -1.403 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.690 -6.129 -1.182 1.00 0.00 H new ATOM 0 HG LEU A 19 7.875 -8.094 -0.641 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.016 -7.889 -2.271 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.954 -6.581 -1.066 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.573 -6.255 -2.702 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.218 -8.827 -2.985 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.772 -7.191 -3.416 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.726 -8.186 -2.290 1.00 0.00 H new ATOM 281 N PRO A 20 10.461 -7.109 1.321 1.00 0.00 N ATOM 282 CA PRO A 20 11.795 -7.224 1.961 1.00 0.00 C ATOM 283 C PRO A 20 12.871 -6.567 1.090 1.00 0.00 C ATOM 284 O PRO A 20 13.939 -6.228 1.558 1.00 0.00 O ATOM 285 CB PRO A 20 12.018 -8.731 2.051 1.00 0.00 C ATOM 286 CG PRO A 20 11.171 -9.313 0.964 1.00 0.00 C ATOM 287 CD PRO A 20 9.996 -8.387 0.775 1.00 0.00 C ATOM 0 HA PRO A 20 11.847 -6.728 2.930 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.069 -8.984 1.910 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.726 -9.116 3.028 1.00 0.00 H new ATOM 0 HG2 PRO A 20 11.741 -9.406 0.040 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.833 -10.314 1.233 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.724 -8.297 -0.277 1.00 0.00 H new ATOM 0 HD3 PRO A 20 9.113 -8.749 1.302 1.00 0.00 H new ATOM 295 N SER A 21 12.599 -6.386 -0.175 1.00 0.00 N ATOM 296 CA SER A 21 13.612 -5.751 -1.068 1.00 0.00 C ATOM 297 C SER A 21 13.287 -4.269 -1.260 1.00 0.00 C ATOM 298 O SER A 21 13.557 -3.692 -2.295 1.00 0.00 O ATOM 299 CB SER A 21 13.502 -6.499 -2.396 1.00 0.00 C ATOM 300 OG SER A 21 13.303 -7.884 -2.142 1.00 0.00 O ATOM 0 H SER A 21 11.723 -6.649 -0.627 1.00 0.00 H new ATOM 0 HA SER A 21 14.619 -5.807 -0.654 1.00 0.00 H new ATOM 0 HB2 SER A 21 12.673 -6.102 -2.982 1.00 0.00 H new ATOM 0 HB3 SER A 21 14.407 -6.352 -2.985 1.00 0.00 H new ATOM 0 HG SER A 21 13.230 -8.365 -2.993 1.00 0.00 H new ATOM 306 N GLY A 22 12.711 -3.646 -0.269 1.00 0.00 N ATOM 307 CA GLY A 22 12.370 -2.200 -0.394 1.00 0.00 C ATOM 308 C GLY A 22 11.282 -2.020 -1.454 1.00 0.00 C ATOM 309 O GLY A 22 11.328 -1.108 -2.254 1.00 0.00 O ATOM 0 H GLY A 22 12.462 -4.075 0.622 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.025 -1.813 0.565 1.00 0.00 H new ATOM 0 HA3 GLY A 22 13.257 -1.629 -0.668 1.00 0.00 H new ATOM 313 N ALA A 23 10.304 -2.884 -1.470 1.00 0.00 N ATOM 314 CA ALA A 23 9.216 -2.758 -2.483 1.00 0.00 C ATOM 315 C ALA A 23 7.882 -2.454 -1.796 1.00 0.00 C ATOM 316 O ALA A 23 7.824 -2.217 -0.606 1.00 0.00 O ATOM 317 CB ALA A 23 9.165 -4.117 -3.179 1.00 0.00 C ATOM 0 H ALA A 23 10.211 -3.670 -0.827 1.00 0.00 H new ATOM 0 HA ALA A 23 9.400 -1.946 -3.187 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.386 -4.106 -3.942 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.128 -4.323 -3.646 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.944 -4.893 -2.446 1.00 0.00 H new ATOM 323 N TRP A 24 6.808 -2.459 -2.538 1.00 0.00 N ATOM 324 CA TRP A 24 5.479 -2.169 -1.930 1.00 0.00 C ATOM 325 C TRP A 24 4.414 -3.092 -2.522 1.00 0.00 C ATOM 326 O TRP A 24 4.481 -3.479 -3.671 1.00 0.00 O ATOM 327 CB TRP A 24 5.184 -0.716 -2.298 1.00 0.00 C ATOM 328 CG TRP A 24 5.699 0.188 -1.226 1.00 0.00 C ATOM 329 CD1 TRP A 24 6.651 1.132 -1.399 1.00 0.00 C ATOM 330 CD2 TRP A 24 5.308 0.252 0.177 1.00 0.00 C ATOM 331 NE1 TRP A 24 6.872 1.772 -0.193 1.00 0.00 N ATOM 332 CE2 TRP A 24 6.068 1.265 0.809 1.00 0.00 C ATOM 333 CE3 TRP A 24 4.378 -0.463 0.953 1.00 0.00 C ATOM 334 CZ2 TRP A 24 5.911 1.557 2.164 1.00 0.00 C ATOM 335 CZ3 TRP A 24 4.217 -0.169 2.318 1.00 0.00 C ATOM 336 CH2 TRP A 24 4.983 0.838 2.922 1.00 0.00 C ATOM 0 H TRP A 24 6.794 -2.652 -3.540 1.00 0.00 H new ATOM 0 HA TRP A 24 5.477 -2.328 -0.852 1.00 0.00 H new ATOM 0 HB2 TRP A 24 5.652 -0.470 -3.251 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.111 -0.573 -2.424 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.157 1.351 -2.328 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.546 2.526 -0.060 1.00 0.00 H new ATOM 0 HE3 TRP A 24 3.785 -1.242 0.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.503 2.334 2.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 3.499 -0.722 2.905 1.00 0.00 H new ATOM 0 HH2 TRP A 24 4.856 1.058 3.972 1.00 0.00 H new ATOM 347 N GLY A 25 3.427 -3.445 -1.747 1.00 0.00 N ATOM 348 CA GLY A 25 2.357 -4.340 -2.268 1.00 0.00 C ATOM 349 C GLY A 25 1.010 -3.912 -1.685 1.00 0.00 C ATOM 350 O GLY A 25 0.779 -4.014 -0.496 1.00 0.00 O ATOM 0 H GLY A 25 3.315 -3.153 -0.776 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.326 -4.293 -3.357 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.570 -5.375 -1.999 1.00 0.00 H new ATOM 354 N CYS A 26 0.119 -3.434 -2.508 1.00 0.00 N ATOM 355 CA CYS A 26 -1.211 -3.004 -1.992 1.00 0.00 C ATOM 356 C CYS A 26 -2.207 -4.159 -2.088 1.00 0.00 C ATOM 357 O CYS A 26 -2.666 -4.509 -3.157 1.00 0.00 O ATOM 358 CB CYS A 26 -1.637 -1.851 -2.900 1.00 0.00 C ATOM 359 SG CYS A 26 -1.095 -0.282 -2.178 1.00 0.00 S ATOM 0 H CYS A 26 0.253 -3.323 -3.513 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.171 -2.702 -0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.203 -1.976 -3.892 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.720 -1.852 -3.023 1.00 0.00 H new ATOM 364 N CYS A 27 -2.545 -4.755 -0.980 1.00 0.00 N ATOM 365 CA CYS A 27 -3.511 -5.888 -1.013 1.00 0.00 C ATOM 366 C CYS A 27 -4.753 -5.549 -0.185 1.00 0.00 C ATOM 367 O CYS A 27 -4.651 -4.968 0.876 1.00 0.00 O ATOM 368 CB CYS A 27 -2.757 -7.067 -0.396 1.00 0.00 C ATOM 369 SG CYS A 27 -1.286 -7.427 -1.389 1.00 0.00 S ATOM 0 H CYS A 27 -2.195 -4.508 -0.054 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.856 -6.109 -2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.469 -6.832 0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.403 -7.944 -0.353 1.00 0.00 H new ATOM 0 HG CYS A 27 -0.643 -8.428 -0.865 1.00 0.00 H new ATOM 375 N PRO A 28 -5.889 -5.923 -0.706 1.00 0.00 N ATOM 376 CA PRO A 28 -7.171 -5.655 -0.009 1.00 0.00 C ATOM 377 C PRO A 28 -7.323 -6.567 1.211 1.00 0.00 C ATOM 378 O PRO A 28 -6.855 -7.688 1.222 1.00 0.00 O ATOM 379 CB PRO A 28 -8.226 -5.976 -1.064 1.00 0.00 C ATOM 380 CG PRO A 28 -7.563 -6.937 -1.998 1.00 0.00 C ATOM 381 CD PRO A 28 -6.088 -6.625 -1.981 1.00 0.00 C ATOM 0 HA PRO A 28 -7.247 -4.635 0.367 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.115 -6.416 -0.612 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -8.547 -5.075 -1.587 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.743 -7.965 -1.684 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -7.967 -6.836 -3.005 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -5.487 -7.533 -2.035 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -5.802 -6.002 -2.829 1.00 0.00 H new ATOM 389 N PHE A 29 -7.979 -6.094 2.235 1.00 0.00 N ATOM 390 CA PHE A 29 -8.166 -6.932 3.454 1.00 0.00 C ATOM 391 C PHE A 29 -9.182 -8.041 3.172 1.00 0.00 C ATOM 392 O PHE A 29 -10.358 -7.789 2.996 1.00 0.00 O ATOM 393 CB PHE A 29 -8.700 -5.972 4.516 1.00 0.00 C ATOM 394 CG PHE A 29 -8.274 -6.446 5.885 1.00 0.00 C ATOM 395 CD1 PHE A 29 -6.919 -6.433 6.241 1.00 0.00 C ATOM 396 CD2 PHE A 29 -9.233 -6.898 6.800 1.00 0.00 C ATOM 397 CE1 PHE A 29 -6.524 -6.871 7.511 1.00 0.00 C ATOM 398 CE2 PHE A 29 -8.837 -7.337 8.069 1.00 0.00 C ATOM 399 CZ PHE A 29 -7.484 -7.323 8.425 1.00 0.00 C ATOM 0 H PHE A 29 -8.394 -5.163 2.281 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.243 -7.416 3.773 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.322 -4.966 4.334 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -9.787 -5.919 4.460 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -6.179 -6.085 5.536 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -10.278 -6.908 6.527 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.480 -6.860 7.786 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -9.577 -7.687 8.774 1.00 0.00 H new ATOM 0 HZ PHE A 29 -7.180 -7.661 9.405 1.00 0.00 H new ATOM 409 N THR A 30 -8.737 -9.267 3.124 1.00 0.00 N ATOM 410 CA THR A 30 -9.679 -10.390 2.849 1.00 0.00 C ATOM 411 C THR A 30 -9.426 -11.541 3.824 1.00 0.00 C ATOM 412 O THR A 30 -9.054 -12.630 3.433 1.00 0.00 O ATOM 413 CB THR A 30 -9.369 -10.822 1.416 1.00 0.00 C ATOM 414 OG1 THR A 30 -10.009 -12.061 1.148 1.00 0.00 O ATOM 415 CG2 THR A 30 -7.857 -10.979 1.246 1.00 0.00 C ATOM 0 H THR A 30 -7.764 -9.540 3.263 1.00 0.00 H new ATOM 0 HA THR A 30 -10.722 -10.096 2.970 1.00 0.00 H new ATOM 0 HB THR A 30 -9.734 -10.067 0.720 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.675 -12.742 1.768 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.636 -11.287 0.224 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.367 -10.027 1.452 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.489 -11.734 1.940 1.00 0.00 H new ATOM 423 N GLN A 31 -9.622 -11.309 5.092 1.00 0.00 N ATOM 424 CA GLN A 31 -9.391 -12.390 6.091 1.00 0.00 C ATOM 425 C GLN A 31 -10.727 -12.960 6.574 1.00 0.00 C ATOM 426 O GLN A 31 -10.869 -14.152 6.767 1.00 0.00 O ATOM 427 CB GLN A 31 -8.649 -11.709 7.242 1.00 0.00 C ATOM 428 CG GLN A 31 -7.141 -11.893 7.059 1.00 0.00 C ATOM 429 CD GLN A 31 -6.568 -10.695 6.302 1.00 0.00 C ATOM 430 OE1 GLN A 31 -7.301 -9.827 5.867 1.00 0.00 O ATOM 431 NE2 GLN A 31 -5.278 -10.608 6.126 1.00 0.00 N ATOM 0 H GLN A 31 -9.932 -10.418 5.480 1.00 0.00 H new ATOM 0 HA GLN A 31 -8.824 -13.224 5.676 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.896 -10.648 7.270 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.965 -12.135 8.194 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -6.655 -11.989 8.030 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -6.940 -12.813 6.510 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -4.663 -11.336 6.491 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -4.884 -9.812 5.624 1.00 0.00 H new TER 440 GLN A 31