USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 159 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc=-0.000433 X(o=-0.00043,f=-0.39) USER MOD Single : A 4 ASN : amide:sc= 0.0536 X(o=0.054,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -178:sc= 0 (180deg=-0.000993) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.28 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -149:sc= -3.94! USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.322 -10.596 2.870 1.00 0.00 N ATOM 2 CA GLU A 1 -6.532 -9.852 3.176 1.00 0.00 C ATOM 3 C GLU A 1 -6.196 -8.607 3.998 1.00 0.00 C ATOM 4 O GLU A 1 -6.710 -8.429 5.102 1.00 0.00 O ATOM 5 CB GLU A 1 -7.547 -10.734 3.907 1.00 0.00 C ATOM 6 CG GLU A 1 -8.461 -11.456 2.914 1.00 0.00 C ATOM 7 CD GLU A 1 -9.904 -10.962 3.037 1.00 0.00 C ATOM 8 OE1 GLU A 1 -10.069 -9.781 3.412 1.00 0.00 O ATOM 9 OE2 GLU A 1 -10.809 -11.776 2.753 1.00 0.00 O ATOM 0 H1 GLU A 1 -5.565 -11.439 2.311 1.00 0.00 H new ATOM 0 H2 GLU A 1 -4.673 -9.994 2.324 1.00 0.00 H new ATOM 0 H3 GLU A 1 -4.861 -10.888 3.755 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.986 -9.532 2.238 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.022 -11.465 4.522 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.147 -10.122 4.581 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.102 -11.291 1.898 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -8.424 -12.530 3.095 1.00 0.00 H new ATOM 16 N ASN A 2 -5.335 -7.776 3.430 1.00 0.00 N ATOM 17 CA ASN A 2 -4.922 -6.552 4.096 1.00 0.00 C ATOM 18 C ASN A 2 -4.331 -6.896 5.465 1.00 0.00 C ATOM 19 O ASN A 2 -4.424 -8.037 5.917 1.00 0.00 O ATOM 20 CB ASN A 2 -6.114 -5.618 4.319 1.00 0.00 C ATOM 21 CG ASN A 2 -6.485 -4.886 3.028 1.00 0.00 C ATOM 22 OD1 ASN A 2 -6.702 -5.482 1.985 1.00 0.00 O ATOM 23 ND2 ASN A 2 -6.545 -3.563 3.155 1.00 0.00 N ATOM 0 H ASN A 2 -4.911 -7.926 2.514 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.186 -6.055 3.463 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -6.969 -6.193 4.674 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.872 -4.893 5.096 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.784 -2.984 2.350 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -6.352 -3.128 4.057 1.00 0.00 H new ATOM 30 N PHE A 3 -3.734 -5.889 6.086 1.00 0.00 N ATOM 31 CA PHE A 3 -3.128 -6.071 7.394 1.00 0.00 C ATOM 32 C PHE A 3 -4.117 -5.731 8.510 1.00 0.00 C ATOM 33 O PHE A 3 -5.133 -5.083 8.267 1.00 0.00 O ATOM 34 CB PHE A 3 -1.938 -5.112 7.473 1.00 0.00 C ATOM 35 CG PHE A 3 -0.587 -5.809 7.645 1.00 0.00 C ATOM 36 CD1 PHE A 3 -0.248 -6.347 8.848 1.00 0.00 C ATOM 37 CD2 PHE A 3 0.276 -5.891 6.597 1.00 0.00 C ATOM 38 CE1 PHE A 3 1.006 -6.993 9.009 1.00 0.00 C ATOM 39 CE2 PHE A 3 1.529 -6.537 6.758 1.00 0.00 C ATOM 40 CZ PHE A 3 1.868 -7.074 7.960 1.00 0.00 C ATOM 0 H PHE A 3 -3.657 -4.945 5.708 1.00 0.00 H new ATOM 0 HA PHE A 3 -2.823 -7.110 7.521 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -1.911 -4.508 6.566 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.091 -4.428 8.307 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.933 -6.283 9.681 1.00 0.00 H new ATOM 0 HD2 PHE A 3 0.007 -5.464 5.642 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.275 -7.420 9.964 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.214 -6.602 5.925 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.822 -7.565 8.082 1.00 0.00 H new ATOM 50 N ASN A 4 -3.784 -6.182 9.711 1.00 0.00 N ATOM 51 CA ASN A 4 -4.631 -5.934 10.864 1.00 0.00 C ATOM 52 C ASN A 4 -4.094 -6.717 12.064 1.00 0.00 C ATOM 53 O ASN A 4 -4.865 -7.288 12.833 1.00 0.00 O ATOM 54 CB ASN A 4 -6.066 -6.393 10.604 1.00 0.00 C ATOM 55 CG ASN A 4 -7.073 -5.343 11.077 1.00 0.00 C ATOM 56 OD1 ASN A 4 -7.857 -4.808 10.309 1.00 0.00 O ATOM 57 ND2 ASN A 4 -7.008 -5.077 12.378 1.00 0.00 N ATOM 0 H ASN A 4 -2.939 -6.718 9.910 1.00 0.00 H new ATOM 0 HA ASN A 4 -4.626 -4.862 11.060 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.204 -6.580 9.539 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.249 -7.336 11.120 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.638 -4.389 12.790 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -6.328 -5.561 12.964 1.00 0.00 H new ATOM 64 N GLY A 5 -2.775 -6.718 12.187 1.00 0.00 N ATOM 65 CA GLY A 5 -2.125 -7.421 13.280 1.00 0.00 C ATOM 66 C GLY A 5 -1.387 -6.446 14.198 1.00 0.00 C ATOM 67 O GLY A 5 -0.297 -6.747 14.682 1.00 0.00 O ATOM 0 H GLY A 5 -2.138 -6.243 11.547 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.868 -7.974 13.854 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.422 -8.152 12.880 1.00 0.00 H new ATOM 71 N GLY A 6 -2.011 -5.297 14.412 1.00 0.00 N ATOM 72 CA GLY A 6 -1.427 -4.275 15.264 1.00 0.00 C ATOM 73 C GLY A 6 -2.365 -3.073 15.400 1.00 0.00 C ATOM 74 O GLY A 6 -2.661 -2.635 16.510 1.00 0.00 O ATOM 0 H GLY A 6 -2.916 -5.051 14.010 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.220 -4.693 16.249 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.473 -3.951 14.848 1.00 0.00 H new ATOM 78 N CYS A 7 -2.805 -2.574 14.254 1.00 0.00 N ATOM 79 CA CYS A 7 -3.703 -1.431 14.231 1.00 0.00 C ATOM 80 C CYS A 7 -4.909 -1.751 15.117 1.00 0.00 C ATOM 81 O CYS A 7 -4.982 -2.827 15.709 1.00 0.00 O ATOM 82 CB CYS A 7 -4.122 -1.070 12.804 1.00 0.00 C ATOM 83 SG CYS A 7 -2.772 -0.434 11.746 1.00 0.00 S ATOM 0 H CYS A 7 -2.557 -2.940 13.335 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.189 -0.553 14.622 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.549 -1.954 12.331 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.912 -0.320 12.851 1.00 0.00 H new ATOM 88 N LEU A 8 -5.825 -0.796 15.180 1.00 0.00 N ATOM 89 CA LEU A 8 -7.024 -0.962 15.984 1.00 0.00 C ATOM 90 C LEU A 8 -8.084 -1.699 15.164 1.00 0.00 C ATOM 91 O LEU A 8 -8.581 -2.744 15.583 1.00 0.00 O ATOM 92 CB LEU A 8 -7.497 0.389 16.526 1.00 0.00 C ATOM 93 CG LEU A 8 -8.840 0.385 17.258 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.787 -0.510 18.497 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.283 1.809 17.599 1.00 0.00 C ATOM 0 H LEU A 8 -5.761 0.095 14.688 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.813 -1.576 16.860 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.736 0.772 17.206 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.562 1.090 15.693 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.591 -0.035 16.589 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.755 -0.495 18.999 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.549 -1.531 18.198 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.019 -0.143 19.178 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.241 1.778 18.119 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.537 2.278 18.240 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.387 2.387 16.681 1.00 0.00 H new ATOM 107 N ALA A 9 -8.400 -1.128 14.011 1.00 0.00 N ATOM 108 CA ALA A 9 -9.391 -1.719 13.129 1.00 0.00 C ATOM 109 C ALA A 9 -9.893 -0.657 12.148 1.00 0.00 C ATOM 110 O ALA A 9 -10.781 0.127 12.477 1.00 0.00 O ATOM 111 CB ALA A 9 -10.524 -2.321 13.965 1.00 0.00 C ATOM 0 H ALA A 9 -7.986 -0.261 13.667 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.951 -2.527 12.544 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.268 -2.765 13.304 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.121 -3.089 14.625 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.991 -1.538 14.563 1.00 0.00 H new ATOM 117 N GLY A 10 -9.299 -0.667 10.963 1.00 0.00 N ATOM 118 CA GLY A 10 -9.675 0.286 9.931 1.00 0.00 C ATOM 119 C GLY A 10 -8.469 1.119 9.491 1.00 0.00 C ATOM 120 O GLY A 10 -8.367 1.501 8.326 1.00 0.00 O ATOM 0 H GLY A 10 -8.561 -1.318 10.695 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.088 -0.245 9.073 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.459 0.944 10.306 1.00 0.00 H new ATOM 124 N TYR A 11 -7.588 1.377 10.445 1.00 0.00 N ATOM 125 CA TYR A 11 -6.393 2.157 10.170 1.00 0.00 C ATOM 126 C TYR A 11 -5.462 1.415 9.209 1.00 0.00 C ATOM 127 O TYR A 11 -5.542 0.194 9.080 1.00 0.00 O ATOM 128 CB TYR A 11 -5.684 2.333 11.514 1.00 0.00 C ATOM 129 CG TYR A 11 -6.444 3.215 12.508 1.00 0.00 C ATOM 130 CD1 TYR A 11 -7.409 2.662 13.324 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.163 4.564 12.586 1.00 0.00 C ATOM 132 CE1 TYR A 11 -8.123 3.492 14.258 1.00 0.00 C ATOM 133 CE2 TYR A 11 -6.879 5.394 13.521 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.822 4.817 14.311 1.00 0.00 C ATOM 135 OH TYR A 11 -8.497 5.601 15.193 1.00 0.00 O ATOM 0 H TYR A 11 -7.677 1.060 11.410 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.655 3.109 9.708 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.527 1.352 11.961 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.699 2.766 11.340 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.629 1.606 13.262 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.407 4.997 11.947 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.881 3.072 14.902 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.671 6.451 13.592 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.177 6.524 15.121 1.00 0.00 H new ATOM 145 N MET A 12 -4.600 2.183 8.559 1.00 0.00 N ATOM 146 CA MET A 12 -3.655 1.613 7.614 1.00 0.00 C ATOM 147 C MET A 12 -2.217 1.777 8.111 1.00 0.00 C ATOM 148 O MET A 12 -1.946 2.609 8.975 1.00 0.00 O ATOM 149 CB MET A 12 -3.808 2.305 6.258 1.00 0.00 C ATOM 150 CG MET A 12 -3.722 3.825 6.405 1.00 0.00 C ATOM 151 SD MET A 12 -3.538 4.585 4.800 1.00 0.00 S ATOM 152 CE MET A 12 -2.739 6.110 5.269 1.00 0.00 C ATOM 0 H MET A 12 -4.536 3.195 8.668 1.00 0.00 H new ATOM 0 HA MET A 12 -3.867 0.548 7.515 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.030 1.957 5.579 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.765 2.033 5.813 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.620 4.203 6.894 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.877 4.090 7.041 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.582 6.726 4.383 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.369 6.648 5.978 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.778 5.889 5.733 1.00 0.00 H new ATOM 162 N ARG A 13 -1.333 0.970 7.542 1.00 0.00 N ATOM 163 CA ARG A 13 0.071 1.016 7.916 1.00 0.00 C ATOM 164 C ARG A 13 0.881 1.754 6.847 1.00 0.00 C ATOM 165 O ARG A 13 1.112 1.223 5.762 1.00 0.00 O ATOM 166 CB ARG A 13 0.639 -0.393 8.095 1.00 0.00 C ATOM 167 CG ARG A 13 1.607 -0.448 9.279 1.00 0.00 C ATOM 168 CD ARG A 13 1.002 -1.232 10.445 1.00 0.00 C ATOM 169 NE ARG A 13 1.037 -2.682 10.151 1.00 0.00 N ATOM 170 CZ ARG A 13 2.163 -3.402 10.055 1.00 0.00 C ATOM 171 NH1 ARG A 13 3.353 -2.811 10.228 1.00 0.00 N ATOM 172 NH2 ARG A 13 2.099 -4.713 9.785 1.00 0.00 N ATOM 0 H ARG A 13 -1.561 0.281 6.825 1.00 0.00 H new ATOM 0 HA ARG A 13 0.145 1.548 8.864 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.175 -1.100 8.254 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.154 -0.699 7.185 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.542 -0.915 8.968 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.849 0.564 9.603 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.556 -1.024 11.360 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.026 -0.912 10.615 1.00 0.00 H new ATOM 0 HE ARG A 13 0.148 -3.163 10.013 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.402 -1.813 10.433 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.210 -3.359 10.155 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.193 -5.163 9.653 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.956 -5.261 9.712 1.00 0.00 H new ATOM 186 N THR A 14 1.289 2.966 7.192 1.00 0.00 N ATOM 187 CA THR A 14 2.067 3.782 6.276 1.00 0.00 C ATOM 188 C THR A 14 3.362 3.064 5.891 1.00 0.00 C ATOM 189 O THR A 14 3.426 1.836 5.916 1.00 0.00 O ATOM 190 CB THR A 14 2.301 5.142 6.936 1.00 0.00 C ATOM 191 OG1 THR A 14 3.190 4.858 8.012 1.00 0.00 O ATOM 192 CG2 THR A 14 1.045 5.682 7.623 1.00 0.00 C ATOM 0 H THR A 14 1.095 3.403 8.093 1.00 0.00 H new ATOM 0 HA THR A 14 1.532 3.946 5.341 1.00 0.00 H new ATOM 0 HB THR A 14 2.640 5.856 6.186 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.396 5.686 8.493 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.265 6.649 8.075 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.249 5.798 6.887 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.725 4.984 8.397 1.00 0.00 H new ATOM 200 N ALA A 15 4.361 3.860 5.542 1.00 0.00 N ATOM 201 CA ALA A 15 5.651 3.315 5.152 1.00 0.00 C ATOM 202 C ALA A 15 6.581 3.297 6.366 1.00 0.00 C ATOM 203 O ALA A 15 7.758 2.959 6.247 1.00 0.00 O ATOM 204 CB ALA A 15 6.222 4.135 3.993 1.00 0.00 C ATOM 0 H ALA A 15 4.304 4.878 5.521 1.00 0.00 H new ATOM 0 HA ALA A 15 5.544 2.288 4.804 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.189 3.727 3.700 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.538 4.092 3.145 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.346 5.171 4.307 1.00 0.00 H new ATOM 210 N ASP A 16 6.018 3.665 7.508 1.00 0.00 N ATOM 211 CA ASP A 16 6.782 3.697 8.743 1.00 0.00 C ATOM 212 C ASP A 16 6.195 2.682 9.726 1.00 0.00 C ATOM 213 O ASP A 16 6.806 2.379 10.750 1.00 0.00 O ATOM 214 CB ASP A 16 6.718 5.079 9.395 1.00 0.00 C ATOM 215 CG ASP A 16 8.069 5.657 9.821 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.713 6.290 8.956 1.00 0.00 O ATOM 217 OD2 ASP A 16 8.428 5.453 11.000 1.00 0.00 O ATOM 0 H ASP A 16 5.041 3.944 7.603 1.00 0.00 H new ATOM 0 HA ASP A 16 7.819 3.459 8.505 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.247 5.772 8.697 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.072 5.021 10.271 1.00 0.00 H new ATOM 222 N GLY A 17 5.016 2.185 9.381 1.00 0.00 N ATOM 223 CA GLY A 17 4.341 1.211 10.220 1.00 0.00 C ATOM 224 C GLY A 17 3.320 1.890 11.136 1.00 0.00 C ATOM 225 O GLY A 17 2.592 1.218 11.865 1.00 0.00 O ATOM 0 H GLY A 17 4.512 2.439 8.532 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.839 0.473 9.595 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.074 0.674 10.822 1.00 0.00 H new ATOM 229 N ARG A 18 3.301 3.213 11.069 1.00 0.00 N ATOM 230 CA ARG A 18 2.383 3.990 11.883 1.00 0.00 C ATOM 231 C ARG A 18 0.944 3.783 11.405 1.00 0.00 C ATOM 232 O ARG A 18 0.582 4.209 10.310 1.00 0.00 O ATOM 233 CB ARG A 18 2.722 5.481 11.825 1.00 0.00 C ATOM 234 CG ARG A 18 4.192 5.722 12.173 1.00 0.00 C ATOM 235 CD ARG A 18 4.699 7.021 11.541 1.00 0.00 C ATOM 236 NE ARG A 18 4.870 8.057 12.583 1.00 0.00 N ATOM 237 CZ ARG A 18 5.965 8.181 13.347 1.00 0.00 C ATOM 238 NH1 ARG A 18 6.991 7.333 13.190 1.00 0.00 N ATOM 239 NH2 ARG A 18 6.033 9.151 14.268 1.00 0.00 N ATOM 0 H ARG A 18 3.907 3.766 10.463 1.00 0.00 H new ATOM 0 HA ARG A 18 2.481 3.646 12.913 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.513 5.867 10.827 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.085 6.030 12.519 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.310 5.770 13.256 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.795 4.884 11.823 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.648 6.843 11.035 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.994 7.367 10.785 1.00 0.00 H new ATOM 0 HE ARG A 18 4.107 8.718 12.729 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.939 6.593 12.489 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.824 7.427 13.771 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.252 9.796 14.388 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.866 9.245 14.849 1.00 0.00 H new ATOM 253 N CYS A 19 0.161 3.128 12.252 1.00 0.00 N ATOM 254 CA CYS A 19 -1.230 2.858 11.928 1.00 0.00 C ATOM 255 C CYS A 19 -1.955 4.196 11.776 1.00 0.00 C ATOM 256 O CYS A 19 -2.323 4.824 12.769 1.00 0.00 O ATOM 257 CB CYS A 19 -1.892 1.966 12.980 1.00 0.00 C ATOM 258 SG CYS A 19 -1.256 0.251 13.041 1.00 0.00 S ATOM 0 H CYS A 19 0.464 2.777 13.161 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.288 2.306 10.990 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.758 2.423 13.960 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.964 1.934 12.787 1.00 0.00 H new ATOM 263 N LYS A 20 -2.139 4.595 10.527 1.00 0.00 N ATOM 264 CA LYS A 20 -2.815 5.847 10.232 1.00 0.00 C ATOM 265 C LYS A 20 -4.280 5.563 9.894 1.00 0.00 C ATOM 266 O LYS A 20 -4.649 4.421 9.624 1.00 0.00 O ATOM 267 CB LYS A 20 -2.069 6.614 9.138 1.00 0.00 C ATOM 268 CG LYS A 20 -1.649 8.000 9.630 1.00 0.00 C ATOM 269 CD LYS A 20 -0.186 8.002 10.079 1.00 0.00 C ATOM 270 CE LYS A 20 0.495 9.325 9.722 1.00 0.00 C ATOM 271 NZ LYS A 20 0.835 10.080 10.948 1.00 0.00 N ATOM 0 H LYS A 20 -1.832 4.073 9.706 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.809 6.498 11.106 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.188 6.051 8.830 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.706 6.714 8.259 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.790 8.731 8.834 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.288 8.305 10.459 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.132 7.840 11.156 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.345 7.176 9.605 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.399 9.131 9.145 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.164 9.922 9.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.296 10.975 10.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.033 10.281 11.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.481 9.515 11.535 1.00 0.00 H new ATOM 285 N PRO A 21 -5.098 6.649 9.919 1.00 0.00 N ATOM 286 CA PRO A 21 -6.513 6.528 9.617 1.00 0.00 C ATOM 287 C PRO A 21 -6.740 6.350 8.114 1.00 0.00 C ATOM 288 O PRO A 21 -6.042 6.954 7.301 1.00 0.00 O ATOM 289 CB PRO A 21 -7.142 7.799 10.164 1.00 0.00 C ATOM 290 CG PRO A 21 -6.002 8.788 10.336 1.00 0.00 C ATOM 291 CD PRO A 21 -4.697 8.017 10.234 1.00 0.00 C ATOM 0 HA PRO A 21 -6.966 5.647 10.071 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.896 8.187 9.479 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.642 7.610 11.114 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.049 9.562 9.570 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.074 9.290 11.301 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -4.053 8.430 9.457 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.137 8.060 11.168 1.00 0.00 H new ATOM 299 N THR A 22 -7.718 5.516 7.790 1.00 0.00 N ATOM 300 CA THR A 22 -8.045 5.250 6.400 1.00 0.00 C ATOM 301 C THR A 22 -9.555 5.353 6.178 1.00 0.00 C ATOM 302 O THR A 22 -10.048 5.061 5.090 1.00 0.00 O ATOM 303 CB THR A 22 -7.469 3.880 6.032 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.224 4.182 5.411 1.00 0.00 O ATOM 305 CG2 THR A 22 -8.275 3.182 4.935 1.00 0.00 C ATOM 0 H THR A 22 -8.294 5.016 8.467 1.00 0.00 H new ATOM 0 HA THR A 22 -7.599 5.994 5.740 1.00 0.00 H new ATOM 0 HB THR A 22 -7.441 3.248 6.919 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.021 3.500 4.737 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.824 2.215 4.712 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.300 3.035 5.275 1.00 0.00 H new ATOM 0 HG23 THR A 22 -8.276 3.798 4.036 1.00 0.00 H new ATOM 313 N PHE A 23 -10.248 5.771 7.228 1.00 0.00 N ATOM 314 CA PHE A 23 -11.692 5.916 7.162 1.00 0.00 C ATOM 315 C PHE A 23 -12.080 7.317 6.684 1.00 0.00 C ATOM 316 O PHE A 23 -11.223 8.093 6.264 1.00 0.00 O ATOM 317 CB PHE A 23 -12.228 5.706 8.580 1.00 0.00 C ATOM 318 CG PHE A 23 -11.542 6.570 9.639 1.00 0.00 C ATOM 319 CD1 PHE A 23 -11.763 7.911 9.670 1.00 0.00 C ATOM 320 CD2 PHE A 23 -10.709 5.997 10.548 1.00 0.00 C ATOM 321 CE1 PHE A 23 -11.126 8.713 10.654 1.00 0.00 C ATOM 322 CE2 PHE A 23 -10.072 6.798 11.532 1.00 0.00 C ATOM 323 CZ PHE A 23 -10.294 8.140 11.564 1.00 0.00 C ATOM 0 H PHE A 23 -9.836 6.014 8.129 1.00 0.00 H new ATOM 0 HA PHE A 23 -12.108 5.193 6.460 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -13.297 5.919 8.589 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.110 4.657 8.850 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -12.423 8.366 8.946 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -10.532 4.932 10.522 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -11.303 9.778 10.679 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -9.411 6.342 12.255 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.809 8.750 12.312 1.00 0.00 H new TER 333 PHE A 23