USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 182 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 ASN : amide:sc= -0.0838 K(o=-0.084,f=-1.1!) USER MOD Single : A 1 ASN N :NH3+ -109:sc= 0.0264 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0.0103 USER MOD Single : A 10 HIS : no HE2:sc= 0.127 K(o=0.13,f=-0.76) USER MOD Single : A 11 THR OG1 : rot -65:sc= -0.053 USER MOD Single : A 14 GLN : amide:sc= -0.0306 X(o=-0.031,f=-0.026) USER MOD Single : A 17 LYS NZ :NH3+ -160:sc= -0.0692 (180deg=-0.517) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 6.065 8.045 2.634 1.00 0.00 N ATOM 2 CA ASN A 1 6.777 6.808 2.331 1.00 0.00 C ATOM 3 C ASN A 1 7.226 6.791 0.874 1.00 0.00 C ATOM 4 O ASN A 1 6.533 7.302 -0.006 1.00 0.00 O ATOM 5 CB ASN A 1 5.872 5.605 2.597 1.00 0.00 C ATOM 6 CG ASN A 1 6.717 4.348 2.775 1.00 0.00 C ATOM 7 OD1 ASN A 1 7.786 4.397 3.384 1.00 0.00 O ATOM 8 ND2 ASN A 1 6.301 3.218 2.270 1.00 0.00 N ATOM 0 H1 ASN A 1 6.654 8.643 3.249 1.00 0.00 H new ATOM 0 H2 ASN A 1 5.860 8.553 1.750 1.00 0.00 H new ATOM 0 H3 ASN A 1 5.173 7.822 3.120 1.00 0.00 H new ATOM 0 HA ASN A 1 7.656 6.752 2.973 1.00 0.00 H new ATOM 0 HB2 ASN A 1 5.273 5.780 3.491 1.00 0.00 H new ATOM 0 HB3 ASN A 1 5.177 5.472 1.768 1.00 0.00 H new ATOM 0 HD21 ASN A 1 6.862 2.373 2.380 1.00 0.00 H new ATOM 0 HD22 ASN A 1 5.415 3.180 1.766 1.00 0.00 H new ATOM 15 N LEU A 2 8.389 6.200 0.627 1.00 0.00 N ATOM 16 CA LEU A 2 8.924 6.123 -0.728 1.00 0.00 C ATOM 17 C LEU A 2 8.005 5.299 -1.623 1.00 0.00 C ATOM 18 O LEU A 2 7.778 5.645 -2.783 1.00 0.00 O ATOM 19 CB LEU A 2 10.319 5.494 -0.703 1.00 0.00 C ATOM 20 CG LEU A 2 11.357 6.544 -0.281 1.00 0.00 C ATOM 21 CD1 LEU A 2 11.515 7.618 -1.369 1.00 0.00 C ATOM 22 CD2 LEU A 2 10.899 7.210 1.020 1.00 0.00 C ATOM 0 H LEU A 2 8.977 5.770 1.341 1.00 0.00 H new ATOM 0 HA LEU A 2 8.989 7.134 -1.131 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.336 4.653 -0.009 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.567 5.099 -1.688 1.00 0.00 H new ATOM 0 HG LEU A 2 12.317 6.049 -0.134 1.00 0.00 H new ATOM 0 HD11 LEU A 2 12.255 8.352 -1.051 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.844 7.150 -2.297 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.558 8.114 -1.532 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.633 7.957 1.324 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.934 7.692 0.862 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.804 6.456 1.801 1.00 0.00 H new ATOM 34 N CYS A 3 7.479 4.211 -1.078 1.00 0.00 N ATOM 35 CA CYS A 3 6.585 3.346 -1.834 1.00 0.00 C ATOM 36 C CYS A 3 7.175 3.039 -3.208 1.00 0.00 C ATOM 37 O CYS A 3 6.443 2.781 -4.164 1.00 0.00 O ATOM 38 CB CYS A 3 5.225 4.027 -2.000 1.00 0.00 C ATOM 39 SG CYS A 3 3.918 2.776 -2.034 1.00 0.00 S ATOM 0 H CYS A 3 7.655 3.908 -0.120 1.00 0.00 H new ATOM 0 HA CYS A 3 6.460 2.411 -1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.054 4.724 -1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.209 4.609 -2.921 1.00 0.00 H new ATOM 44 N ALA A 4 8.499 3.064 -3.296 1.00 0.00 N ATOM 45 CA ALA A 4 9.181 2.783 -4.554 1.00 0.00 C ATOM 46 C ALA A 4 8.904 1.353 -5.008 1.00 0.00 C ATOM 47 O ALA A 4 8.725 1.093 -6.197 1.00 0.00 O ATOM 48 CB ALA A 4 10.689 2.988 -4.396 1.00 0.00 C ATOM 0 H ALA A 4 9.120 3.275 -2.515 1.00 0.00 H new ATOM 0 HA ALA A 4 8.801 3.472 -5.308 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.186 2.775 -5.342 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.888 4.020 -4.106 1.00 0.00 H new ATOM 0 HB3 ALA A 4 11.069 2.315 -3.627 1.00 0.00 H new ATOM 54 N SER A 5 8.878 0.428 -4.052 1.00 0.00 N ATOM 55 CA SER A 5 8.634 -0.976 -4.365 1.00 0.00 C ATOM 56 C SER A 5 7.138 -1.272 -4.387 1.00 0.00 C ATOM 57 O SER A 5 6.399 -0.849 -3.498 1.00 0.00 O ATOM 58 CB SER A 5 9.317 -1.866 -3.329 1.00 0.00 C ATOM 59 OG SER A 5 9.026 -3.228 -3.615 1.00 0.00 O ATOM 0 H SER A 5 9.022 0.624 -3.061 1.00 0.00 H new ATOM 0 HA SER A 5 9.046 -1.184 -5.352 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.394 -1.701 -3.345 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.970 -1.610 -2.328 1.00 0.00 H new ATOM 0 HG SER A 5 9.464 -3.802 -2.953 1.00 0.00 H new ATOM 65 N LEU A 6 6.700 -2.003 -5.406 1.00 0.00 N ATOM 66 CA LEU A 6 5.289 -2.352 -5.532 1.00 0.00 C ATOM 67 C LEU A 6 4.811 -3.110 -4.299 1.00 0.00 C ATOM 68 O LEU A 6 3.616 -3.134 -3.997 1.00 0.00 O ATOM 69 CB LEU A 6 5.072 -3.216 -6.776 1.00 0.00 C ATOM 70 CG LEU A 6 5.937 -4.468 -6.684 1.00 0.00 C ATOM 71 CD1 LEU A 6 5.049 -5.684 -6.447 1.00 0.00 C ATOM 72 CD2 LEU A 6 6.706 -4.649 -7.994 1.00 0.00 C ATOM 0 H LEU A 6 7.296 -2.363 -6.151 1.00 0.00 H new ATOM 0 HA LEU A 6 4.715 -1.430 -5.624 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.021 -3.493 -6.861 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.326 -2.651 -7.673 1.00 0.00 H new ATOM 0 HG LEU A 6 6.640 -4.365 -5.857 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.668 -6.579 -6.381 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.497 -5.555 -5.516 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.347 -5.788 -7.274 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.326 -5.544 -7.932 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.001 -4.753 -8.819 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.340 -3.780 -8.167 1.00 0.00 H new ATOM 84 N ARG A 7 5.753 -3.724 -3.591 1.00 0.00 N ATOM 85 CA ARG A 7 5.427 -4.486 -2.389 1.00 0.00 C ATOM 86 C ARG A 7 4.744 -3.593 -1.360 1.00 0.00 C ATOM 87 O ARG A 7 3.937 -4.063 -0.558 1.00 0.00 O ATOM 88 CB ARG A 7 6.695 -5.090 -1.785 1.00 0.00 C ATOM 89 CG ARG A 7 6.314 -6.068 -0.670 1.00 0.00 C ATOM 90 CD ARG A 7 7.583 -6.633 -0.031 1.00 0.00 C ATOM 91 NE ARG A 7 8.295 -5.582 0.686 1.00 0.00 N ATOM 92 CZ ARG A 7 9.512 -5.791 1.182 1.00 0.00 C ATOM 93 NH1 ARG A 7 10.088 -6.952 1.030 1.00 0.00 N ATOM 94 NH2 ARG A 7 10.127 -4.834 1.820 1.00 0.00 N ATOM 0 H ARG A 7 6.745 -3.710 -3.827 1.00 0.00 H new ATOM 0 HA ARG A 7 4.745 -5.290 -2.667 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.268 -5.606 -2.556 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.333 -4.301 -1.388 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.710 -5.561 0.082 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.706 -6.878 -1.074 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.326 -7.441 0.654 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.227 -7.060 -0.800 1.00 0.00 H new ATOM 0 HE ARG A 7 7.853 -4.671 0.810 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.605 -7.699 0.531 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.021 -7.112 1.410 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.675 -3.927 1.938 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.060 -4.992 2.201 1.00 0.00 H new ATOM 108 N ALA A 8 5.070 -2.306 -1.390 1.00 0.00 N ATOM 109 CA ALA A 8 4.481 -1.351 -0.454 1.00 0.00 C ATOM 110 C ALA A 8 2.959 -1.320 -0.614 1.00 0.00 C ATOM 111 O ALA A 8 2.208 -1.296 0.358 1.00 0.00 O ATOM 112 CB ALA A 8 5.061 0.040 -0.732 1.00 0.00 C ATOM 0 H ALA A 8 5.735 -1.900 -2.048 1.00 0.00 H new ATOM 0 HA ALA A 8 4.715 -1.653 0.567 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.627 0.760 -0.038 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.143 0.016 -0.601 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.826 0.335 -1.755 1.00 0.00 H new ATOM 118 N ARG A 9 2.501 -1.345 -1.846 1.00 0.00 N ATOM 119 CA ARG A 9 1.069 -1.318 -2.094 1.00 0.00 C ATOM 120 C ARG A 9 0.384 -2.508 -1.427 1.00 0.00 C ATOM 121 O ARG A 9 -0.836 -2.521 -1.267 1.00 0.00 O ATOM 122 CB ARG A 9 0.794 -1.344 -3.597 1.00 0.00 C ATOM 123 CG ARG A 9 1.232 -0.017 -4.218 1.00 0.00 C ATOM 124 CD ARG A 9 1.010 -0.063 -5.731 1.00 0.00 C ATOM 125 NE ARG A 9 -0.409 -0.211 -6.028 1.00 0.00 N ATOM 126 CZ ARG A 9 -1.226 0.839 -6.023 1.00 0.00 C ATOM 127 NH1 ARG A 9 -0.758 2.026 -5.749 1.00 0.00 N ATOM 128 NH2 ARG A 9 -2.493 0.683 -6.291 1.00 0.00 N ATOM 0 H ARG A 9 3.084 -1.383 -2.682 1.00 0.00 H new ATOM 0 HA ARG A 9 0.667 -0.398 -1.670 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.332 -2.170 -4.062 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.267 -1.511 -3.781 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.665 0.805 -3.782 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.284 0.169 -4.000 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.392 0.849 -6.190 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.568 -0.894 -6.162 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.782 -1.135 -6.243 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.233 2.148 -5.539 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.383 2.832 -5.745 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.859 -0.245 -6.505 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.118 1.489 -6.287 1.00 0.00 H new ATOM 142 N HIS A 10 1.174 -3.503 -1.039 1.00 0.00 N ATOM 143 CA HIS A 10 0.627 -4.688 -0.388 1.00 0.00 C ATOM 144 C HIS A 10 0.895 -4.655 1.114 1.00 0.00 C ATOM 145 O HIS A 10 -0.036 -4.603 1.920 1.00 0.00 O ATOM 146 CB HIS A 10 1.267 -5.939 -0.982 1.00 0.00 C ATOM 147 CG HIS A 10 0.849 -6.078 -2.421 1.00 0.00 C ATOM 148 ND1 HIS A 10 1.493 -5.405 -3.448 1.00 0.00 N ATOM 149 CD2 HIS A 10 -0.151 -6.806 -3.021 1.00 0.00 C ATOM 150 CE1 HIS A 10 0.880 -5.737 -4.598 1.00 0.00 C ATOM 151 NE2 HIS A 10 -0.128 -6.588 -4.395 1.00 0.00 N ATOM 0 H HIS A 10 2.186 -3.514 -1.162 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.450 -4.704 -0.553 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.353 -5.874 -0.912 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.963 -6.820 -0.417 1.00 0.00 H new ATOM 0 HD1 HIS A 10 2.287 -4.773 -3.349 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.848 -7.449 -2.505 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.168 -5.361 -5.568 1.00 0.00 H new ATOM 160 N THR A 11 2.171 -4.687 1.481 1.00 0.00 N ATOM 161 CA THR A 11 2.552 -4.663 2.889 1.00 0.00 C ATOM 162 C THR A 11 2.366 -3.269 3.475 1.00 0.00 C ATOM 163 O THR A 11 2.362 -3.093 4.693 1.00 0.00 O ATOM 164 CB THR A 11 4.012 -5.083 3.044 1.00 0.00 C ATOM 165 OG1 THR A 11 4.841 -4.177 2.329 1.00 0.00 O ATOM 166 CG2 THR A 11 4.203 -6.499 2.499 1.00 0.00 C ATOM 0 H THR A 11 2.954 -4.729 0.829 1.00 0.00 H new ATOM 0 HA THR A 11 1.910 -5.362 3.426 1.00 0.00 H new ATOM 0 HB THR A 11 4.284 -5.068 4.099 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.649 -4.244 1.370 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.246 -6.795 2.612 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.568 -7.191 3.053 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.931 -6.522 1.444 1.00 0.00 H new ATOM 174 N ILE A 12 2.223 -2.280 2.601 1.00 0.00 N ATOM 175 CA ILE A 12 2.054 -0.901 3.043 1.00 0.00 C ATOM 176 C ILE A 12 0.802 -0.321 2.399 1.00 0.00 C ATOM 177 O ILE A 12 0.879 0.514 1.495 1.00 0.00 O ATOM 178 CB ILE A 12 3.276 -0.062 2.638 1.00 0.00 C ATOM 179 CG1 ILE A 12 4.576 -0.776 3.018 1.00 0.00 C ATOM 180 CG2 ILE A 12 3.250 1.287 3.346 1.00 0.00 C ATOM 181 CD1 ILE A 12 4.888 -0.594 4.511 1.00 0.00 C ATOM 0 H ILE A 12 2.221 -2.405 1.589 1.00 0.00 H new ATOM 0 HA ILE A 12 1.956 -0.880 4.128 1.00 0.00 H new ATOM 0 HB ILE A 12 3.235 0.079 1.558 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.493 -1.838 2.787 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.399 -0.383 2.420 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.122 1.870 3.049 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.343 1.825 3.071 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.267 1.132 4.425 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.816 -1.111 4.754 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.995 0.468 4.734 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.075 -1.009 5.106 1.00 0.00 H new ATOM 193 N PRO A 13 -0.350 -0.761 2.841 1.00 0.00 N ATOM 194 CA PRO A 13 -1.656 -0.287 2.293 1.00 0.00 C ATOM 195 C PRO A 13 -1.842 1.217 2.454 1.00 0.00 C ATOM 196 O PRO A 13 -2.518 1.850 1.644 1.00 0.00 O ATOM 197 CB PRO A 13 -2.703 -1.061 3.114 1.00 0.00 C ATOM 198 CG PRO A 13 -1.986 -1.546 4.328 1.00 0.00 C ATOM 199 CD PRO A 13 -0.550 -1.771 3.903 1.00 0.00 C ATOM 0 HA PRO A 13 -1.733 -0.465 1.220 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.541 -0.419 3.385 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.112 -1.894 2.542 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -2.044 -0.814 5.134 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.431 -2.468 4.702 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.143 -1.626 4.732 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.394 -2.783 3.530 1.00 0.00 H new ATOM 207 N GLN A 14 -1.231 1.784 3.481 1.00 0.00 N ATOM 208 CA GLN A 14 -1.334 3.218 3.709 1.00 0.00 C ATOM 209 C GLN A 14 -0.803 3.982 2.499 1.00 0.00 C ATOM 210 O GLN A 14 -1.112 5.157 2.309 1.00 0.00 O ATOM 211 CB GLN A 14 -0.553 3.599 4.970 1.00 0.00 C ATOM 212 CG GLN A 14 0.902 3.175 4.799 1.00 0.00 C ATOM 213 CD GLN A 14 1.697 3.501 6.060 1.00 0.00 C ATOM 214 OE1 GLN A 14 1.694 4.642 6.519 1.00 0.00 O ATOM 215 NE2 GLN A 14 2.384 2.560 6.647 1.00 0.00 N ATOM 0 H GLN A 14 -0.664 1.281 4.164 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.381 3.484 3.851 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.615 4.674 5.141 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.987 3.112 5.843 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.955 2.106 4.593 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.339 3.687 3.942 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.385 1.615 6.264 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.920 2.770 7.489 1.00 0.00 H new ATOM 224 N CYS A 15 -0.013 3.298 1.671 1.00 0.00 N ATOM 225 CA CYS A 15 0.536 3.915 0.476 1.00 0.00 C ATOM 226 C CYS A 15 -0.578 4.344 -0.470 1.00 0.00 C ATOM 227 O CYS A 15 -0.413 5.279 -1.254 1.00 0.00 O ATOM 228 CB CYS A 15 1.478 2.951 -0.246 1.00 0.00 C ATOM 229 SG CYS A 15 2.231 3.814 -1.648 1.00 0.00 S ATOM 0 H CYS A 15 0.256 2.324 1.809 1.00 0.00 H new ATOM 0 HA CYS A 15 1.098 4.797 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.249 2.595 0.437 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.929 2.075 -0.592 1.00 0.00 H new ATOM 234 N ARG A 16 -1.704 3.639 -0.402 1.00 0.00 N ATOM 235 CA ARG A 16 -2.839 3.935 -1.271 1.00 0.00 C ATOM 236 C ARG A 16 -3.218 5.411 -1.188 1.00 0.00 C ATOM 237 O ARG A 16 -3.831 5.958 -2.105 1.00 0.00 O ATOM 238 CB ARG A 16 -4.038 3.079 -0.860 1.00 0.00 C ATOM 239 CG ARG A 16 -4.590 3.577 0.477 1.00 0.00 C ATOM 240 CD ARG A 16 -5.552 2.533 1.047 1.00 0.00 C ATOM 241 NE ARG A 16 -6.106 2.992 2.315 1.00 0.00 N ATOM 242 CZ ARG A 16 -7.198 3.750 2.358 1.00 0.00 C ATOM 243 NH1 ARG A 16 -7.799 4.097 1.254 1.00 0.00 N ATOM 244 NH2 ARG A 16 -7.667 4.150 3.508 1.00 0.00 N ATOM 0 H ARG A 16 -1.855 2.863 0.242 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.554 3.706 -2.298 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.812 3.128 -1.626 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.740 2.034 -0.775 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.774 3.756 1.177 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.106 4.527 0.339 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.358 2.346 0.337 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.029 1.588 1.192 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.647 2.727 3.186 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.432 3.787 0.354 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.636 4.678 1.290 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.196 3.881 4.372 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.504 4.731 3.543 1.00 0.00 H new ATOM 258 N LYS A 17 -2.850 6.047 -0.082 1.00 0.00 N ATOM 259 CA LYS A 17 -3.151 7.460 0.117 1.00 0.00 C ATOM 260 C LYS A 17 -2.486 8.298 -0.969 1.00 0.00 C ATOM 261 O LYS A 17 -3.062 9.268 -1.460 1.00 0.00 O ATOM 262 CB LYS A 17 -2.654 7.911 1.492 1.00 0.00 C ATOM 263 CG LYS A 17 -3.519 7.274 2.581 1.00 0.00 C ATOM 264 CD LYS A 17 -3.006 7.705 3.957 1.00 0.00 C ATOM 265 CE LYS A 17 -3.863 7.062 5.048 1.00 0.00 C ATOM 266 NZ LYS A 17 -5.264 7.556 4.930 1.00 0.00 N ATOM 0 H LYS A 17 -2.345 5.609 0.688 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.231 7.599 0.061 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.611 7.623 1.626 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.697 8.998 1.568 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.559 7.576 2.458 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.490 6.188 2.494 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.964 7.409 4.077 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.041 8.791 4.046 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.839 5.976 4.953 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.461 7.305 6.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.761 7.408 5.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.256 8.571 4.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.753 7.035 4.175 1.00 0.00 H new ATOM 280 N PHE A 18 -1.272 7.910 -1.343 1.00 0.00 N ATOM 281 CA PHE A 18 -0.536 8.630 -2.378 1.00 0.00 C ATOM 282 C PHE A 18 -1.257 8.535 -3.721 1.00 0.00 C ATOM 283 O PHE A 18 -1.320 9.507 -4.473 1.00 0.00 O ATOM 284 CB PHE A 18 0.875 8.060 -2.520 1.00 0.00 C ATOM 285 CG PHE A 18 1.741 8.592 -1.407 1.00 0.00 C ATOM 286 CD1 PHE A 18 1.818 7.906 -0.191 1.00 0.00 C ATOM 287 CD2 PHE A 18 2.467 9.775 -1.594 1.00 0.00 C ATOM 288 CE1 PHE A 18 2.622 8.403 0.840 1.00 0.00 C ATOM 289 CE2 PHE A 18 3.271 10.270 -0.563 1.00 0.00 C ATOM 290 CZ PHE A 18 3.348 9.586 0.654 1.00 0.00 C ATOM 0 H PHE A 18 -0.779 7.108 -0.950 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.476 9.677 -2.081 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.845 6.971 -2.484 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.295 8.336 -3.487 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.258 6.994 -0.048 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.406 10.304 -2.533 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.683 7.874 1.780 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.833 11.181 -0.707 1.00 0.00 H new ATOM 0 HZ PHE A 18 3.968 9.970 1.451 1.00 0.00 H new ATOM 300 N GLY A 19 -1.798 7.356 -4.016 1.00 0.00 N ATOM 301 CA GLY A 19 -2.509 7.145 -5.272 1.00 0.00 C ATOM 302 C GLY A 19 -1.536 6.974 -6.435 1.00 0.00 C ATOM 303 O GLY A 19 -1.904 7.145 -7.596 1.00 0.00 O ATOM 0 H GLY A 19 -1.758 6.538 -3.407 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.142 6.261 -5.191 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.168 7.991 -5.467 1.00 0.00 H new ATOM 307 N ARG A 20 -0.290 6.638 -6.113 1.00 0.00 N ATOM 308 CA ARG A 20 0.727 6.447 -7.141 1.00 0.00 C ATOM 309 C ARG A 20 0.426 5.203 -7.970 1.00 0.00 C ATOM 310 O ARG A 20 0.154 4.131 -7.426 1.00 0.00 O ATOM 311 CB ARG A 20 2.107 6.307 -6.491 1.00 0.00 C ATOM 312 CG ARG A 20 3.176 6.180 -7.578 1.00 0.00 C ATOM 313 CD ARG A 20 4.563 6.180 -6.934 1.00 0.00 C ATOM 314 NE ARG A 20 4.840 7.477 -6.328 1.00 0.00 N ATOM 315 CZ ARG A 20 5.959 7.690 -5.644 1.00 0.00 C ATOM 316 NH1 ARG A 20 6.832 6.730 -5.507 1.00 0.00 N ATOM 317 NH2 ARG A 20 6.185 8.858 -5.110 1.00 0.00 N ATOM 0 H ARG A 20 0.037 6.494 -5.158 1.00 0.00 H new ATOM 0 HA ARG A 20 0.720 7.317 -7.797 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.314 7.174 -5.863 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.128 5.431 -5.843 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.026 5.261 -8.144 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.091 7.006 -8.284 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.620 5.398 -6.177 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.320 5.953 -7.685 1.00 0.00 H new ATOM 0 HE ARG A 20 4.163 8.233 -6.431 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.655 5.816 -5.925 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.691 6.893 -4.982 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.503 9.608 -5.217 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.044 9.021 -4.585 1.00 0.00 H new ATOM 331 N ARG A 21 0.481 5.351 -9.289 1.00 0.00 N ATOM 332 CA ARG A 21 0.216 4.234 -10.188 1.00 0.00 C ATOM 333 C ARG A 21 0.591 4.600 -11.621 1.00 0.00 C ATOM 334 O ARG A 21 0.399 5.738 -12.052 1.00 0.00 O ATOM 335 CB ARG A 21 -1.265 3.846 -10.119 1.00 0.00 C ATOM 336 CG ARG A 21 -1.584 2.811 -11.202 1.00 0.00 C ATOM 337 CD ARG A 21 -2.965 2.210 -10.945 1.00 0.00 C ATOM 338 NE ARG A 21 -2.925 1.335 -9.778 1.00 0.00 N ATOM 339 CZ ARG A 21 -4.024 0.743 -9.325 1.00 0.00 C ATOM 340 NH1 ARG A 21 -5.167 0.945 -9.923 1.00 0.00 N ATOM 341 NH2 ARG A 21 -3.961 -0.043 -8.286 1.00 0.00 N ATOM 0 H ARG A 21 0.705 6.229 -9.758 1.00 0.00 H new ATOM 0 HA ARG A 21 0.824 3.385 -9.875 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.498 3.439 -9.135 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.888 4.730 -10.254 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.557 3.279 -12.186 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.829 2.025 -11.202 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.692 3.006 -10.787 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.293 1.648 -11.819 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.037 1.175 -9.302 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.215 1.557 -10.737 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.012 0.491 -9.576 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.067 -0.203 -7.821 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.805 -0.497 -7.938 1.00 0.00 H new TER 355 ARG A 21