USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 164 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 GLU N :NH3+ -153:sc= -0.462 (180deg=-2.13!) USER MOD Single : A 2 ASN : amide:sc=-0.00124 X(o=-0.0012,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.174 USER MOD Single : A 12 LYS NZ :NH3+ 153:sc= -0.26 (180deg=-1.1) USER MOD Single : A 14 THR OG1 : rot -120:sc= -0.865 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 90:sc= -0.339 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 7.118 11.047 11.921 1.00 0.00 N ATOM 2 CA GLU A 1 6.874 9.606 12.190 1.00 0.00 C ATOM 3 C GLU A 1 5.513 9.170 11.653 1.00 0.00 C ATOM 4 O GLU A 1 4.599 8.868 12.421 1.00 0.00 O ATOM 5 CB GLU A 1 6.948 9.372 13.701 1.00 0.00 C ATOM 6 CG GLU A 1 8.076 10.130 14.382 1.00 0.00 C ATOM 7 CD GLU A 1 7.782 10.427 15.839 1.00 0.00 C ATOM 8 OE1 GLU A 1 7.178 11.484 16.119 1.00 0.00 O ATOM 9 OE2 GLU A 1 8.152 9.602 16.700 1.00 0.00 O ATOM 0 H1 GLU A 1 8.142 11.220 11.858 1.00 0.00 H new ATOM 0 H2 GLU A 1 6.666 11.314 11.023 1.00 0.00 H new ATOM 0 H3 GLU A 1 6.717 11.617 12.693 1.00 0.00 H new ATOM 0 HA GLU A 1 7.633 9.012 11.682 1.00 0.00 H new ATOM 0 HB2 GLU A 1 6.000 9.666 14.152 1.00 0.00 H new ATOM 0 HB3 GLU A 1 7.073 8.306 13.889 1.00 0.00 H new ATOM 0 HG2 GLU A 1 8.995 9.547 14.312 1.00 0.00 H new ATOM 0 HG3 GLU A 1 8.251 11.066 13.852 1.00 0.00 H new ATOM 18 N ASN A 2 5.386 9.138 10.330 1.00 0.00 N ATOM 19 CA ASN A 2 4.136 8.741 9.692 1.00 0.00 C ATOM 20 C ASN A 2 4.371 8.323 8.243 1.00 0.00 C ATOM 21 O ASN A 2 3.529 7.662 7.635 1.00 0.00 O ATOM 22 CB ASN A 2 3.125 9.887 9.747 1.00 0.00 C ATOM 23 CG ASN A 2 1.814 9.472 10.385 1.00 0.00 C ATOM 24 OD1 ASN A 2 1.102 8.612 9.866 1.00 0.00 O ATOM 25 ND2 ASN A 2 1.488 10.083 11.518 1.00 0.00 N ATOM 0 H ASN A 2 6.133 9.382 9.680 1.00 0.00 H new ATOM 0 HA ASN A 2 3.736 7.886 10.236 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.552 10.718 10.309 1.00 0.00 H new ATOM 0 HB3 ASN A 2 2.935 10.249 8.737 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.617 9.845 11.993 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.108 10.790 11.913 1.00 0.00 H new ATOM 32 N PHE A 3 5.519 8.712 7.696 1.00 0.00 N ATOM 33 CA PHE A 3 5.860 8.376 6.318 1.00 0.00 C ATOM 34 C PHE A 3 6.956 7.316 6.268 1.00 0.00 C ATOM 35 O PHE A 3 7.586 7.110 5.231 1.00 0.00 O ATOM 36 CB PHE A 3 6.305 9.628 5.559 1.00 0.00 C ATOM 37 CG PHE A 3 5.235 10.205 4.675 1.00 0.00 C ATOM 38 CD1 PHE A 3 4.343 11.145 5.166 1.00 0.00 C ATOM 39 CD2 PHE A 3 5.123 9.806 3.353 1.00 0.00 C ATOM 40 CE1 PHE A 3 3.360 11.676 4.353 1.00 0.00 C ATOM 41 CE2 PHE A 3 4.142 10.335 2.536 1.00 0.00 C ATOM 42 CZ PHE A 3 3.259 11.271 3.037 1.00 0.00 C ATOM 0 H PHE A 3 6.227 9.259 8.185 1.00 0.00 H new ATOM 0 HA PHE A 3 4.969 7.969 5.840 1.00 0.00 H new ATOM 0 HB2 PHE A 3 6.620 10.386 6.277 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.176 9.384 4.950 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.417 11.466 6.195 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.810 9.073 2.956 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.671 12.408 4.747 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.066 10.017 1.507 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.491 11.685 2.401 1.00 0.00 H new ATOM 52 N VAL A 4 7.175 6.641 7.394 1.00 0.00 N ATOM 53 CA VAL A 4 8.190 5.596 7.474 1.00 0.00 C ATOM 54 C VAL A 4 7.571 4.222 7.248 1.00 0.00 C ATOM 55 O VAL A 4 8.265 3.260 6.917 1.00 0.00 O ATOM 56 CB VAL A 4 8.908 5.610 8.838 1.00 0.00 C ATOM 57 CG1 VAL A 4 9.670 6.912 9.029 1.00 0.00 C ATOM 58 CG2 VAL A 4 7.914 5.393 9.971 1.00 0.00 C ATOM 0 H VAL A 4 6.663 6.799 8.262 1.00 0.00 H new ATOM 0 HA VAL A 4 8.921 5.799 6.691 1.00 0.00 H new ATOM 0 HB VAL A 4 9.626 4.790 8.856 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.170 6.902 9.998 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.413 7.018 8.238 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.974 7.750 8.988 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.441 5.406 10.925 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.168 6.187 9.958 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.421 4.430 9.843 1.00 0.00 H new ATOM 68 N GLY A 5 6.256 4.142 7.429 1.00 0.00 N ATOM 69 CA GLY A 5 5.546 2.889 7.241 1.00 0.00 C ATOM 70 C GLY A 5 4.131 3.107 6.745 1.00 0.00 C ATOM 71 O GLY A 5 3.541 4.161 6.986 1.00 0.00 O ATOM 0 H GLY A 5 5.666 4.928 7.704 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.089 2.268 6.528 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.520 2.342 8.184 1.00 0.00 H new ATOM 75 N GLY A 6 3.581 2.117 6.046 1.00 0.00 N ATOM 76 CA GLY A 6 2.232 2.246 5.528 1.00 0.00 C ATOM 77 C GLY A 6 1.492 0.925 5.452 1.00 0.00 C ATOM 78 O GLY A 6 1.060 0.387 6.471 1.00 0.00 O ATOM 0 H GLY A 6 4.043 1.234 5.831 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.671 2.933 6.161 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.273 2.690 4.533 1.00 0.00 H new ATOM 82 N CYS A 7 1.331 0.411 4.236 1.00 0.00 N ATOM 83 CA CYS A 7 0.622 -0.845 4.019 1.00 0.00 C ATOM 84 C CYS A 7 1.539 -2.048 4.206 1.00 0.00 C ATOM 85 O CYS A 7 2.763 -1.918 4.217 1.00 0.00 O ATOM 86 CB CYS A 7 0.013 -0.871 2.616 1.00 0.00 C ATOM 87 SG CYS A 7 -0.115 0.769 1.830 1.00 0.00 S ATOM 0 H CYS A 7 1.683 0.847 3.384 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.172 -0.908 4.763 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.617 -1.520 1.982 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.981 -1.314 2.671 1.00 0.00 H new ATOM 92 N ALA A 8 0.929 -3.222 4.349 1.00 0.00 N ATOM 93 CA ALA A 8 1.672 -4.462 4.532 1.00 0.00 C ATOM 94 C ALA A 8 1.983 -5.118 3.194 1.00 0.00 C ATOM 95 O ALA A 8 1.655 -4.583 2.135 1.00 0.00 O ATOM 96 CB ALA A 8 0.890 -5.418 5.419 1.00 0.00 C ATOM 0 H ALA A 8 -0.084 -3.339 4.341 1.00 0.00 H new ATOM 0 HA ALA A 8 2.618 -4.221 5.018 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.456 -6.340 5.548 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.722 -4.957 6.392 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.070 -5.643 4.954 1.00 0.00 H new ATOM 102 N THR A 9 2.621 -6.279 3.257 1.00 0.00 N ATOM 103 CA THR A 9 2.989 -7.026 2.058 1.00 0.00 C ATOM 104 C THR A 9 1.793 -7.223 1.131 1.00 0.00 C ATOM 105 O THR A 9 1.831 -6.830 -0.036 1.00 0.00 O ATOM 106 CB THR A 9 3.573 -8.405 2.416 1.00 0.00 C ATOM 107 OG1 THR A 9 3.725 -8.520 3.836 1.00 0.00 O ATOM 108 CG2 THR A 9 4.919 -8.614 1.739 1.00 0.00 C ATOM 0 H THR A 9 2.897 -6.728 4.131 1.00 0.00 H new ATOM 0 HA THR A 9 3.746 -6.434 1.543 1.00 0.00 H new ATOM 0 HB THR A 9 2.882 -9.170 2.062 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.095 -9.400 4.055 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.312 -9.595 2.006 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.795 -8.555 0.658 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.615 -7.842 2.067 1.00 0.00 H new ATOM 116 N GLY A 10 0.735 -7.837 1.654 1.00 0.00 N ATOM 117 CA GLY A 10 -0.455 -8.079 0.857 1.00 0.00 C ATOM 118 C GLY A 10 -1.376 -6.876 0.798 1.00 0.00 C ATOM 119 O GLY A 10 -2.475 -6.955 0.248 1.00 0.00 O ATOM 0 H GLY A 10 0.681 -8.171 2.616 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.159 -8.355 -0.155 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.999 -8.927 1.272 1.00 0.00 H new ATOM 123 N PHE A 11 -0.930 -5.763 1.370 1.00 0.00 N ATOM 124 CA PHE A 11 -1.726 -4.542 1.384 1.00 0.00 C ATOM 125 C PHE A 11 -1.126 -3.490 0.455 1.00 0.00 C ATOM 126 O PHE A 11 0.042 -3.126 0.584 1.00 0.00 O ATOM 127 CB PHE A 11 -1.820 -3.989 2.809 1.00 0.00 C ATOM 128 CG PHE A 11 -2.840 -4.689 3.666 1.00 0.00 C ATOM 129 CD1 PHE A 11 -2.904 -6.074 3.706 1.00 0.00 C ATOM 130 CD2 PHE A 11 -3.733 -3.960 4.436 1.00 0.00 C ATOM 131 CE1 PHE A 11 -3.839 -6.716 4.494 1.00 0.00 C ATOM 132 CE2 PHE A 11 -4.669 -4.598 5.226 1.00 0.00 C ATOM 133 CZ PHE A 11 -4.724 -5.978 5.256 1.00 0.00 C ATOM 0 H PHE A 11 -0.023 -5.681 1.829 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.727 -4.785 1.028 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.843 -4.069 3.285 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.066 -2.928 2.762 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.214 -6.657 3.114 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.696 -2.881 4.418 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.878 -7.795 4.515 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.359 -4.018 5.821 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.456 -6.478 5.873 1.00 0.00 H new ATOM 143 N LYS A 12 -1.935 -3.007 -0.483 1.00 0.00 N ATOM 144 CA LYS A 12 -1.488 -1.997 -1.435 1.00 0.00 C ATOM 145 C LYS A 12 -2.273 -0.701 -1.260 1.00 0.00 C ATOM 146 O LYS A 12 -3.447 -0.720 -0.887 1.00 0.00 O ATOM 147 CB LYS A 12 -1.641 -2.513 -2.867 1.00 0.00 C ATOM 148 CG LYS A 12 -0.902 -1.676 -3.898 1.00 0.00 C ATOM 149 CD LYS A 12 -0.035 -2.539 -4.801 1.00 0.00 C ATOM 150 CE LYS A 12 -0.871 -3.295 -5.820 1.00 0.00 C ATOM 151 NZ LYS A 12 -1.911 -2.428 -6.439 1.00 0.00 N ATOM 0 H LYS A 12 -2.905 -3.300 -0.604 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.435 -1.791 -1.242 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.276 -3.539 -2.915 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.700 -2.539 -3.124 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.621 -1.124 -4.503 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.279 -0.939 -3.391 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.691 -1.911 -5.318 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.530 -3.247 -4.195 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.221 -3.694 -6.599 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.349 -4.147 -5.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.139 -2.784 -7.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.768 -2.439 -5.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.553 -1.454 -6.511 1.00 0.00 H new ATOM 165 N ARG A 13 -1.616 0.423 -1.532 1.00 0.00 N ATOM 166 CA ARG A 13 -2.250 1.732 -1.405 1.00 0.00 C ATOM 167 C ARG A 13 -3.168 2.010 -2.592 1.00 0.00 C ATOM 168 O ARG A 13 -2.832 1.701 -3.736 1.00 0.00 O ATOM 169 CB ARG A 13 -1.183 2.826 -1.295 1.00 0.00 C ATOM 170 CG ARG A 13 -1.710 4.232 -1.541 1.00 0.00 C ATOM 171 CD ARG A 13 -1.544 5.113 -0.314 1.00 0.00 C ATOM 172 NE ARG A 13 -0.598 6.202 -0.547 1.00 0.00 N ATOM 173 CZ ARG A 13 -0.961 7.425 -0.925 1.00 0.00 C ATOM 174 NH1 ARG A 13 -2.242 7.713 -1.108 1.00 0.00 N ATOM 175 NH2 ARG A 13 -0.041 8.361 -1.118 1.00 0.00 N ATOM 0 H ARG A 13 -0.645 0.454 -1.842 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.855 1.732 -0.498 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.737 2.785 -0.301 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.388 2.617 -2.011 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.181 4.677 -2.384 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.764 4.184 -1.815 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.512 5.527 -0.031 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.200 4.507 0.524 1.00 0.00 H new ATOM 0 HE ARG A 13 0.396 6.014 -0.412 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.952 6.996 -0.959 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.517 8.651 -1.398 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.945 8.143 -0.977 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.320 9.298 -1.408 1.00 0.00 H new ATOM 189 N THR A 14 -4.326 2.599 -2.311 1.00 0.00 N ATOM 190 CA THR A 14 -5.292 2.924 -3.354 1.00 0.00 C ATOM 191 C THR A 14 -5.136 4.371 -3.808 1.00 0.00 C ATOM 192 O THR A 14 -4.952 5.273 -2.990 1.00 0.00 O ATOM 193 CB THR A 14 -6.737 2.695 -2.873 1.00 0.00 C ATOM 194 OG1 THR A 14 -6.822 2.896 -1.458 1.00 0.00 O ATOM 195 CG2 THR A 14 -7.202 1.288 -3.214 1.00 0.00 C ATOM 0 H THR A 14 -4.618 2.861 -1.369 1.00 0.00 H new ATOM 0 HA THR A 14 -5.092 2.259 -4.194 1.00 0.00 H new ATOM 0 HB THR A 14 -7.382 3.411 -3.382 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.132 2.071 -1.028 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.225 1.148 -2.865 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.164 1.144 -4.294 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.551 0.562 -2.728 1.00 0.00 H new ATOM 203 N ALA A 15 -5.211 4.586 -5.117 1.00 0.00 N ATOM 204 CA ALA A 15 -5.070 5.923 -5.686 1.00 0.00 C ATOM 205 C ALA A 15 -6.249 6.822 -5.317 1.00 0.00 C ATOM 206 O ALA A 15 -6.358 7.945 -5.811 1.00 0.00 O ATOM 207 CB ALA A 15 -4.928 5.836 -7.198 1.00 0.00 C ATOM 0 H ALA A 15 -5.369 3.850 -5.806 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.170 6.370 -5.265 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.824 6.839 -7.612 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.046 5.247 -7.447 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.813 5.360 -7.620 1.00 0.00 H new ATOM 213 N ASP A 16 -7.127 6.329 -4.448 1.00 0.00 N ATOM 214 CA ASP A 16 -8.291 7.101 -4.024 1.00 0.00 C ATOM 215 C ASP A 16 -8.712 6.731 -2.605 1.00 0.00 C ATOM 216 O ASP A 16 -9.703 7.249 -2.089 1.00 0.00 O ATOM 217 CB ASP A 16 -9.457 6.876 -4.987 1.00 0.00 C ATOM 218 CG ASP A 16 -10.533 7.937 -4.852 1.00 0.00 C ATOM 219 OD1 ASP A 16 -10.186 9.100 -4.558 1.00 0.00 O ATOM 220 OD2 ASP A 16 -11.721 7.603 -5.039 1.00 0.00 O ATOM 0 H ASP A 16 -7.055 5.403 -4.026 1.00 0.00 H new ATOM 0 HA ASP A 16 -8.014 8.155 -4.035 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.083 6.870 -6.011 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.893 5.895 -4.802 1.00 0.00 H new ATOM 225 N GLY A 17 -7.961 5.830 -1.978 1.00 0.00 N ATOM 226 CA GLY A 17 -8.286 5.411 -0.627 1.00 0.00 C ATOM 227 C GLY A 17 -7.080 5.400 0.292 1.00 0.00 C ATOM 228 O GLY A 17 -6.435 6.430 0.497 1.00 0.00 O ATOM 0 H GLY A 17 -7.136 5.384 -2.380 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.043 6.079 -0.217 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.723 4.413 -0.657 1.00 0.00 H new ATOM 232 N ARG A 18 -6.779 4.232 0.848 1.00 0.00 N ATOM 233 CA ARG A 18 -5.646 4.079 1.754 1.00 0.00 C ATOM 234 C ARG A 18 -5.000 2.707 1.582 1.00 0.00 C ATOM 235 O ARG A 18 -5.115 2.086 0.525 1.00 0.00 O ATOM 236 CB ARG A 18 -6.103 4.269 3.203 1.00 0.00 C ATOM 237 CG ARG A 18 -6.354 5.720 3.578 1.00 0.00 C ATOM 238 CD ARG A 18 -6.491 5.889 5.082 1.00 0.00 C ATOM 239 NE ARG A 18 -5.193 5.997 5.742 1.00 0.00 N ATOM 240 CZ ARG A 18 -4.603 4.992 6.383 1.00 0.00 C ATOM 241 NH1 ARG A 18 -5.193 3.805 6.450 1.00 0.00 N ATOM 242 NH2 ARG A 18 -3.421 5.172 6.956 1.00 0.00 N ATOM 0 H ARG A 18 -7.306 3.374 0.687 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.905 4.841 1.512 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.017 3.698 3.364 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.347 3.856 3.871 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.533 6.338 3.214 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.261 6.073 3.087 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.081 6.781 5.294 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.037 5.040 5.494 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.711 6.895 5.710 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.102 3.661 6.009 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.738 3.036 6.942 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.963 6.082 6.906 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.970 4.400 7.447 1.00 0.00 H new ATOM 256 N CYS A 19 -4.322 2.237 2.626 1.00 0.00 N ATOM 257 CA CYS A 19 -3.660 0.938 2.587 1.00 0.00 C ATOM 258 C CYS A 19 -4.661 -0.190 2.823 1.00 0.00 C ATOM 259 O CYS A 19 -5.006 -0.498 3.964 1.00 0.00 O ATOM 260 CB CYS A 19 -2.547 0.882 3.633 1.00 0.00 C ATOM 261 SG CYS A 19 -1.089 1.890 3.212 1.00 0.00 S ATOM 0 H CYS A 19 -4.217 2.737 3.509 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.224 0.806 1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.944 1.218 4.591 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.235 -0.154 3.763 1.00 0.00 H new ATOM 266 N LYS A 20 -5.122 -0.798 1.735 1.00 0.00 N ATOM 267 CA LYS A 20 -6.086 -1.891 1.815 1.00 0.00 C ATOM 268 C LYS A 20 -5.551 -3.141 1.119 1.00 0.00 C ATOM 269 O LYS A 20 -4.690 -3.048 0.244 1.00 0.00 O ATOM 270 CB LYS A 20 -7.414 -1.468 1.184 1.00 0.00 C ATOM 271 CG LYS A 20 -7.931 -0.133 1.691 1.00 0.00 C ATOM 272 CD LYS A 20 -9.063 0.391 0.825 1.00 0.00 C ATOM 273 CE LYS A 20 -10.285 0.741 1.658 1.00 0.00 C ATOM 274 NZ LYS A 20 -11.535 0.701 0.851 1.00 0.00 N ATOM 0 H LYS A 20 -4.843 -0.552 0.785 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.249 -2.127 2.867 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.291 -1.413 0.102 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.161 -2.236 1.382 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.278 -0.243 2.718 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.117 0.592 1.705 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.727 1.274 0.281 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.331 -0.359 0.081 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.368 0.044 2.492 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.160 1.736 2.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.346 0.945 1.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.466 1.384 0.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.668 -0.255 0.464 1.00 0.00 H new ATOM 288 N PRO A 21 -6.054 -4.334 1.499 1.00 0.00 N ATOM 289 CA PRO A 21 -5.619 -5.604 0.904 1.00 0.00 C ATOM 290 C PRO A 21 -5.617 -5.564 -0.621 1.00 0.00 C ATOM 291 O PRO A 21 -6.659 -5.726 -1.258 1.00 0.00 O ATOM 292 CB PRO A 21 -6.659 -6.604 1.410 1.00 0.00 C ATOM 293 CG PRO A 21 -7.136 -6.033 2.699 1.00 0.00 C ATOM 294 CD PRO A 21 -7.086 -4.539 2.538 1.00 0.00 C ATOM 0 HA PRO A 21 -4.595 -5.853 1.181 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.478 -6.717 0.700 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.222 -7.592 1.552 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.149 -6.367 2.922 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.504 -6.357 3.526 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.051 -4.137 2.229 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.818 -4.044 3.472 1.00 0.00 H new ATOM 302 N THR A 22 -4.437 -5.352 -1.200 1.00 0.00 N ATOM 303 CA THR A 22 -4.286 -5.292 -2.650 1.00 0.00 C ATOM 304 C THR A 22 -5.288 -4.325 -3.278 1.00 0.00 C ATOM 305 O THR A 22 -6.334 -4.737 -3.777 1.00 0.00 O ATOM 306 CB THR A 22 -4.457 -6.683 -3.293 1.00 0.00 C ATOM 307 OG1 THR A 22 -4.680 -7.672 -2.280 1.00 0.00 O ATOM 308 CG2 THR A 22 -3.226 -7.057 -4.106 1.00 0.00 C ATOM 0 H THR A 22 -3.568 -5.218 -0.683 1.00 0.00 H new ATOM 0 HA THR A 22 -3.275 -4.932 -2.842 1.00 0.00 H new ATOM 0 HB THR A 22 -5.319 -6.645 -3.958 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.642 -7.756 -2.110 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.369 -8.042 -4.550 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.074 -6.321 -4.896 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.352 -7.076 -3.455 1.00 0.00 H new ATOM 316 N PHE A 23 -4.954 -3.035 -3.249 1.00 0.00 N ATOM 317 CA PHE A 23 -5.818 -2.003 -3.816 1.00 0.00 C ATOM 318 C PHE A 23 -7.222 -2.076 -3.222 1.00 0.00 C ATOM 319 O PHE A 23 -7.344 -2.458 -2.039 1.00 0.00 O ATOM 320 CB PHE A 23 -5.885 -2.142 -5.339 1.00 0.00 C ATOM 321 CG PHE A 23 -5.799 -0.831 -6.068 1.00 0.00 C ATOM 322 CD1 PHE A 23 -4.590 -0.162 -6.179 1.00 0.00 C ATOM 323 CD2 PHE A 23 -6.929 -0.268 -6.641 1.00 0.00 C ATOM 324 CE1 PHE A 23 -4.510 1.044 -6.850 1.00 0.00 C ATOM 325 CE2 PHE A 23 -6.854 0.938 -7.312 1.00 0.00 C ATOM 326 CZ PHE A 23 -5.643 1.595 -7.416 1.00 0.00 C ATOM 327 OXT PHE A 23 -8.188 -1.749 -3.943 1.00 0.00 O ATOM 0 H PHE A 23 -4.090 -2.681 -2.838 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.391 -1.032 -3.566 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.072 -2.787 -5.672 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -6.817 -2.638 -5.609 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.701 -0.587 -5.737 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -7.878 -0.777 -6.562 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.562 1.555 -6.932 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.741 1.366 -7.755 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.582 2.538 -7.939 1.00 0.00 H new TER 337 PHE A 23