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= 0.0578 K(o=0.058,f=-1.4) USER MOD Single : A 4 ASN : amide:sc= -1.18 X(o=-1.2,f=-0.91) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -137:sc= -2.48! (180deg=-4.97!) USER MOD Single : A 14 THR OG1 : rot 160:sc= 0.319 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 156:sc= -1.77 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.937 -14.003 13.847 1.00 0.00 N ATOM 2 CA GLU A 1 -6.919 -13.276 14.585 1.00 0.00 C ATOM 3 C GLU A 1 -6.557 -11.981 13.856 1.00 0.00 C ATOM 4 O GLU A 1 -5.599 -11.945 13.084 1.00 0.00 O ATOM 5 CB GLU A 1 -5.679 -14.144 14.808 1.00 0.00 C ATOM 6 CG GLU A 1 -5.790 -14.934 16.114 1.00 0.00 C ATOM 7 CD GLU A 1 -5.165 -16.323 15.970 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.116 -16.406 15.296 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.751 -17.271 16.537 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.173 -14.880 14.354 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.789 -13.414 13.759 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.578 -14.236 12.899 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.323 -13.018 15.564 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.557 -14.832 13.972 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.790 -13.514 14.834 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.292 -14.389 16.916 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.838 -15.031 16.397 1.00 0.00 H new ATOM 16 N ASN A 2 -7.342 -10.948 14.125 1.00 0.00 N ATOM 17 CA ASN A 2 -7.117 -9.654 13.503 1.00 0.00 C ATOM 18 C ASN A 2 -5.656 -9.245 13.702 1.00 0.00 C ATOM 19 O ASN A 2 -5.127 -9.335 14.809 1.00 0.00 O ATOM 20 CB ASN A 2 -8.000 -8.577 14.138 1.00 0.00 C ATOM 21 CG ASN A 2 -7.924 -8.636 15.665 1.00 0.00 C ATOM 22 OD1 ASN A 2 -8.522 -9.482 16.310 1.00 0.00 O ATOM 23 ND2 ASN A 2 -7.157 -7.693 16.205 1.00 0.00 N ATOM 0 H ASN A 2 -8.135 -10.981 14.766 1.00 0.00 H new ATOM 0 HA ASN A 2 -7.360 -9.742 12.444 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -7.684 -7.593 13.792 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -9.033 -8.712 13.816 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.041 -7.648 17.217 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -6.684 -7.015 15.607 1.00 0.00 H new ATOM 30 N PHE A 3 -5.045 -8.805 12.611 1.00 0.00 N ATOM 31 CA PHE A 3 -3.656 -8.381 12.652 1.00 0.00 C ATOM 32 C PHE A 3 -3.224 -7.788 11.309 1.00 0.00 C ATOM 33 O PHE A 3 -3.413 -8.407 10.264 1.00 0.00 O ATOM 34 CB PHE A 3 -2.817 -9.629 12.938 1.00 0.00 C ATOM 35 CG PHE A 3 -1.394 -9.326 13.415 1.00 0.00 C ATOM 36 CD1 PHE A 3 -1.188 -8.822 14.661 1.00 0.00 C ATOM 37 CD2 PHE A 3 -0.336 -9.561 12.593 1.00 0.00 C ATOM 38 CE1 PHE A 3 0.131 -8.541 15.103 1.00 0.00 C ATOM 39 CE2 PHE A 3 0.983 -9.280 13.034 1.00 0.00 C ATOM 40 CZ PHE A 3 1.190 -8.776 14.281 1.00 0.00 C ATOM 0 H PHE A 3 -5.486 -8.733 11.694 1.00 0.00 H new ATOM 0 HA PHE A 3 -3.522 -7.616 13.417 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.323 -10.229 13.694 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.765 -10.235 12.033 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -2.028 -8.636 15.314 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -0.500 -9.962 11.604 1.00 0.00 H new ATOM 0 HE1 PHE A 3 0.295 -8.140 16.093 1.00 0.00 H new ATOM 0 HE2 PHE A 3 1.822 -9.466 12.380 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.194 -8.563 14.618 1.00 0.00 H new ATOM 50 N ASN A 4 -2.653 -6.595 11.383 1.00 0.00 N ATOM 51 CA ASN A 4 -2.193 -5.910 10.186 1.00 0.00 C ATOM 52 C ASN A 4 -1.049 -4.963 10.553 1.00 0.00 C ATOM 53 O ASN A 4 -1.038 -3.806 10.136 1.00 0.00 O ATOM 54 CB ASN A 4 -3.315 -5.077 9.563 1.00 0.00 C ATOM 55 CG ASN A 4 -2.821 -4.335 8.320 1.00 0.00 C ATOM 56 OD1 ASN A 4 -2.342 -4.923 7.364 1.00 0.00 O ATOM 57 ND2 ASN A 4 -2.963 -3.014 8.386 1.00 0.00 N ATOM 0 H ASN A 4 -2.498 -6.085 12.253 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.864 -6.664 9.471 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.149 -5.726 9.296 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -3.690 -4.360 10.294 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.663 -2.429 7.606 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.372 -2.586 9.217 1.00 0.00 H new ATOM 64 N GLY A 5 -0.113 -5.490 11.330 1.00 0.00 N ATOM 65 CA GLY A 5 1.032 -4.706 11.758 1.00 0.00 C ATOM 66 C GLY A 5 0.908 -4.312 13.231 1.00 0.00 C ATOM 67 O GLY A 5 1.898 -4.301 13.960 1.00 0.00 O ATOM 0 H GLY A 5 -0.125 -6.450 11.674 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.947 -5.279 11.607 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.113 -3.809 11.144 1.00 0.00 H new ATOM 71 N GLY A 6 -0.318 -3.998 13.625 1.00 0.00 N ATOM 72 CA GLY A 6 -0.584 -3.604 14.999 1.00 0.00 C ATOM 73 C GLY A 6 -1.492 -2.373 15.050 1.00 0.00 C ATOM 74 O GLY A 6 -1.170 -1.388 15.709 1.00 0.00 O ATOM 0 H GLY A 6 -1.137 -4.008 13.018 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.054 -4.430 15.533 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.356 -3.389 15.508 1.00 0.00 H new ATOM 78 N CYS A 7 -2.609 -2.472 14.343 1.00 0.00 N ATOM 79 CA CYS A 7 -3.565 -1.378 14.301 1.00 0.00 C ATOM 80 C CYS A 7 -4.758 -1.750 15.183 1.00 0.00 C ATOM 81 O CYS A 7 -4.763 -2.804 15.817 1.00 0.00 O ATOM 82 CB CYS A 7 -3.994 -1.059 12.867 1.00 0.00 C ATOM 83 SG CYS A 7 -2.679 -0.344 11.814 1.00 0.00 S ATOM 0 H CYS A 7 -2.873 -3.291 13.796 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.100 -0.469 14.684 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.357 -1.974 12.399 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.832 -0.363 12.900 1.00 0.00 H new ATOM 88 N LEU A 8 -5.742 -0.861 15.197 1.00 0.00 N ATOM 89 CA LEU A 8 -6.938 -1.082 15.992 1.00 0.00 C ATOM 90 C LEU A 8 -7.982 -1.812 15.143 1.00 0.00 C ATOM 91 O LEU A 8 -8.471 -2.873 15.531 1.00 0.00 O ATOM 92 CB LEU A 8 -7.440 0.236 16.582 1.00 0.00 C ATOM 93 CG LEU A 8 -8.788 0.179 17.304 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.738 -0.793 18.484 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.241 1.576 17.731 1.00 0.00 C ATOM 0 H LEU A 8 -5.735 0.013 14.671 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.715 -1.723 16.845 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.691 0.606 17.282 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.512 0.967 15.777 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.533 -0.201 16.605 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.709 -0.814 18.979 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.493 -1.792 18.123 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.976 -0.467 19.192 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.201 1.507 18.242 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.502 2.008 18.405 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.343 2.210 16.851 1.00 0.00 H new ATOM 107 N ALA A 9 -8.292 -1.215 14.002 1.00 0.00 N ATOM 108 CA ALA A 9 -9.269 -1.795 13.095 1.00 0.00 C ATOM 109 C ALA A 9 -9.747 -0.724 12.114 1.00 0.00 C ATOM 110 O ALA A 9 -10.602 0.094 12.451 1.00 0.00 O ATOM 111 CB ALA A 9 -10.418 -2.401 13.903 1.00 0.00 C ATOM 0 H ALA A 9 -7.884 -0.336 13.684 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.821 -2.599 12.511 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.151 -2.836 13.223 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.029 -3.177 14.563 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.894 -1.622 14.499 1.00 0.00 H new ATOM 117 N GLY A 10 -9.175 -0.762 10.920 1.00 0.00 N ATOM 118 CA GLY A 10 -9.532 0.196 9.888 1.00 0.00 C ATOM 119 C GLY A 10 -8.318 1.026 9.465 1.00 0.00 C ATOM 120 O GLY A 10 -8.125 1.292 8.280 1.00 0.00 O ATOM 0 H GLY A 10 -8.466 -1.442 10.644 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.936 -0.330 9.023 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.318 0.856 10.256 1.00 0.00 H new ATOM 124 N TYR A 11 -7.529 1.411 10.458 1.00 0.00 N ATOM 125 CA TYR A 11 -6.340 2.205 10.204 1.00 0.00 C ATOM 126 C TYR A 11 -5.429 1.517 9.185 1.00 0.00 C ATOM 127 O TYR A 11 -5.477 0.298 9.027 1.00 0.00 O ATOM 128 CB TYR A 11 -5.604 2.302 11.542 1.00 0.00 C ATOM 129 CG TYR A 11 -6.333 3.143 12.593 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.370 4.516 12.473 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.951 2.526 13.661 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.055 5.308 13.462 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.636 3.318 14.650 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.654 4.669 14.501 1.00 0.00 C ATOM 135 OH TYR A 11 -8.302 5.417 15.436 1.00 0.00 O ATOM 0 H TYR A 11 -7.691 1.187 11.440 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.610 3.182 9.803 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.454 1.297 11.936 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.616 2.729 11.371 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.885 4.998 11.637 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.921 1.451 13.755 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.092 6.384 13.380 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.124 2.849 15.491 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.683 4.827 16.120 1.00 0.00 H new ATOM 145 N MET A 12 -4.620 2.328 8.518 1.00 0.00 N ATOM 146 CA MET A 12 -3.701 1.814 7.519 1.00 0.00 C ATOM 147 C MET A 12 -2.257 1.869 8.021 1.00 0.00 C ATOM 148 O MET A 12 -1.943 2.632 8.933 1.00 0.00 O ATOM 149 CB MET A 12 -3.828 2.638 6.236 1.00 0.00 C ATOM 150 CG MET A 12 -3.837 4.136 6.546 1.00 0.00 C ATOM 151 SD MET A 12 -3.503 5.069 5.061 1.00 0.00 S ATOM 152 CE MET A 12 -3.461 6.721 5.735 1.00 0.00 C ATOM 0 H MET A 12 -4.583 3.339 8.651 1.00 0.00 H new ATOM 0 HA MET A 12 -3.956 0.773 7.320 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.999 2.406 5.567 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.745 2.365 5.714 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.804 4.425 6.957 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.088 4.363 7.304 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.001 7.398 5.073 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.930 6.725 6.719 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.426 7.051 5.825 1.00 0.00 H new ATOM 162 N ARG A 13 -1.417 1.051 7.404 1.00 0.00 N ATOM 163 CA ARG A 13 -0.014 0.997 7.778 1.00 0.00 C ATOM 164 C ARG A 13 0.836 1.762 6.761 1.00 0.00 C ATOM 165 O ARG A 13 1.009 1.313 5.629 1.00 0.00 O ATOM 166 CB ARG A 13 0.479 -0.449 7.860 1.00 0.00 C ATOM 167 CG ARG A 13 2.006 -0.512 7.785 1.00 0.00 C ATOM 168 CD ARG A 13 2.559 -1.563 8.750 1.00 0.00 C ATOM 169 NE ARG A 13 3.983 -1.829 8.447 1.00 0.00 N ATOM 170 CZ ARG A 13 4.870 -2.281 9.344 1.00 0.00 C ATOM 171 NH1 ARG A 13 4.486 -2.519 10.605 1.00 0.00 N ATOM 172 NH2 ARG A 13 6.142 -2.494 8.979 1.00 0.00 N ATOM 0 H ARG A 13 -1.681 0.420 6.647 1.00 0.00 H new ATOM 0 HA ARG A 13 0.085 1.459 8.760 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.138 -0.901 8.791 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.047 -1.031 7.046 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.314 -0.750 6.767 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.426 0.465 8.025 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.456 -1.215 9.778 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.983 -2.484 8.666 1.00 0.00 H new ATOM 0 HE ARG A 13 4.310 -1.658 7.496 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.518 -2.356 10.883 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.161 -2.863 11.287 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.434 -2.312 8.019 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.818 -2.838 9.661 1.00 0.00 H new ATOM 186 N THR A 14 1.343 2.905 7.202 1.00 0.00 N ATOM 187 CA THR A 14 2.171 3.735 6.343 1.00 0.00 C ATOM 188 C THR A 14 3.459 2.999 5.971 1.00 0.00 C ATOM 189 O THR A 14 3.507 1.770 5.997 1.00 0.00 O ATOM 190 CB THR A 14 2.416 5.062 7.065 1.00 0.00 C ATOM 191 OG1 THR A 14 3.290 4.718 8.137 1.00 0.00 O ATOM 192 CG2 THR A 14 1.161 5.590 7.762 1.00 0.00 C ATOM 0 H THR A 14 1.197 3.275 8.141 1.00 0.00 H new ATOM 0 HA THR A 14 1.672 3.949 5.398 1.00 0.00 H new ATOM 0 HB THR A 14 2.773 5.803 6.350 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.751 5.523 8.454 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.390 6.533 8.258 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.375 5.750 7.024 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.822 4.864 8.501 1.00 0.00 H new ATOM 200 N ALA A 15 4.474 3.781 5.632 1.00 0.00 N ATOM 201 CA ALA A 15 5.759 3.219 5.254 1.00 0.00 C ATOM 202 C ALA A 15 6.652 3.123 6.493 1.00 0.00 C ATOM 203 O ALA A 15 7.816 2.738 6.395 1.00 0.00 O ATOM 204 CB ALA A 15 6.385 4.073 4.150 1.00 0.00 C ATOM 0 H ALA A 15 4.432 4.800 5.611 1.00 0.00 H new ATOM 0 HA ALA A 15 5.636 2.212 4.857 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.349 3.651 3.866 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.725 4.086 3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.527 5.091 4.514 1.00 0.00 H new ATOM 210 N ASP A 16 6.073 3.478 7.631 1.00 0.00 N ATOM 211 CA ASP A 16 6.802 3.436 8.887 1.00 0.00 C ATOM 212 C ASP A 16 6.065 2.521 9.868 1.00 0.00 C ATOM 213 O ASP A 16 6.531 2.301 10.985 1.00 0.00 O ATOM 214 CB ASP A 16 6.895 4.827 9.516 1.00 0.00 C ATOM 215 CG ASP A 16 8.306 5.262 9.916 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.988 5.846 9.046 1.00 0.00 O ATOM 217 OD2 ASP A 16 8.671 5.001 11.083 1.00 0.00 O ATOM 0 H ASP A 16 5.107 3.796 7.709 1.00 0.00 H new ATOM 0 HA ASP A 16 7.806 3.065 8.683 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.492 5.555 8.812 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.259 4.853 10.400 1.00 0.00 H new ATOM 222 N GLY A 17 4.928 2.013 9.416 1.00 0.00 N ATOM 223 CA GLY A 17 4.123 1.129 10.240 1.00 0.00 C ATOM 224 C GLY A 17 3.074 1.917 11.028 1.00 0.00 C ATOM 225 O GLY A 17 2.163 1.333 11.613 1.00 0.00 O ATOM 0 H GLY A 17 4.545 2.197 8.489 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.629 0.389 9.610 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.767 0.583 10.930 1.00 0.00 H new ATOM 229 N ARG A 18 3.238 3.231 11.017 1.00 0.00 N ATOM 230 CA ARG A 18 2.317 4.106 11.722 1.00 0.00 C ATOM 231 C ARG A 18 0.880 3.838 11.271 1.00 0.00 C ATOM 232 O ARG A 18 0.524 4.109 10.125 1.00 0.00 O ATOM 233 CB ARG A 18 2.656 5.578 11.474 1.00 0.00 C ATOM 234 CG ARG A 18 4.076 5.900 11.943 1.00 0.00 C ATOM 235 CD ARG A 18 4.079 6.368 13.399 1.00 0.00 C ATOM 236 NE ARG A 18 5.321 5.924 14.071 1.00 0.00 N ATOM 237 CZ ARG A 18 6.545 6.375 13.762 1.00 0.00 C ATOM 238 NH1 ARG A 18 6.698 7.284 12.790 1.00 0.00 N ATOM 239 NH2 ARG A 18 7.615 5.916 14.424 1.00 0.00 N ATOM 0 H ARG A 18 3.995 3.711 10.531 1.00 0.00 H new ATOM 0 HA ARG A 18 2.412 3.898 12.788 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.560 5.803 10.412 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.943 6.213 12.000 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.706 5.017 11.840 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.506 6.674 11.307 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.002 7.454 13.441 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.210 5.966 13.920 1.00 0.00 H new ATOM 0 HE ARG A 18 5.240 5.232 14.816 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.883 7.633 12.285 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.629 7.627 12.555 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.499 5.223 15.163 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.546 6.259 14.189 1.00 0.00 H new ATOM 253 N CYS A 19 0.093 3.309 12.196 1.00 0.00 N ATOM 254 CA CYS A 19 -1.298 3.000 11.908 1.00 0.00 C ATOM 255 C CYS A 19 -2.057 4.318 11.737 1.00 0.00 C ATOM 256 O CYS A 19 -2.503 4.912 12.717 1.00 0.00 O ATOM 257 CB CYS A 19 -1.919 2.120 12.995 1.00 0.00 C ATOM 258 SG CYS A 19 -1.218 0.433 13.111 1.00 0.00 S ATOM 0 H CYS A 19 0.392 3.086 13.146 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.362 2.423 10.986 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.797 2.616 13.958 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.990 2.041 12.811 1.00 0.00 H new ATOM 263 N LYS A 20 -2.180 4.735 10.486 1.00 0.00 N ATOM 264 CA LYS A 20 -2.877 5.972 10.175 1.00 0.00 C ATOM 265 C LYS A 20 -4.350 5.667 9.899 1.00 0.00 C ATOM 266 O LYS A 20 -4.727 4.509 9.727 1.00 0.00 O ATOM 267 CB LYS A 20 -2.176 6.709 9.031 1.00 0.00 C ATOM 268 CG LYS A 20 -1.519 7.998 9.530 1.00 0.00 C ATOM 269 CD LYS A 20 -0.162 8.216 8.860 1.00 0.00 C ATOM 270 CE LYS A 20 0.405 9.594 9.206 1.00 0.00 C ATOM 271 NZ LYS A 20 1.873 9.522 9.381 1.00 0.00 N ATOM 0 H LYS A 20 -1.809 4.239 9.676 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.846 6.651 11.027 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.421 6.061 8.585 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.898 6.944 8.249 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.171 8.847 9.323 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.391 7.950 10.611 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.535 7.441 9.181 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.267 8.123 7.779 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.162 10.303 8.415 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.058 9.965 10.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.241 10.466 9.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.099 8.861 10.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.312 9.188 8.499 1.00 0.00 H new ATOM 285 N PRO A 21 -5.167 6.754 9.863 1.00 0.00 N ATOM 286 CA PRO A 21 -6.591 6.614 9.610 1.00 0.00 C ATOM 287 C PRO A 21 -6.858 6.321 8.132 1.00 0.00 C ATOM 288 O PRO A 21 -6.162 6.832 7.258 1.00 0.00 O ATOM 289 CB PRO A 21 -7.204 7.923 10.076 1.00 0.00 C ATOM 290 CG PRO A 21 -6.060 8.922 10.140 1.00 0.00 C ATOM 291 CD PRO A 21 -4.757 8.141 10.062 1.00 0.00 C ATOM 0 HA PRO A 21 -7.032 5.772 10.143 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.977 8.259 9.386 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.676 7.807 11.052 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.128 9.634 9.318 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.106 9.497 11.065 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -4.134 8.492 9.239 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.172 8.254 10.975 1.00 0.00 H new ATOM 299 N THR A 22 -7.871 5.499 7.900 1.00 0.00 N ATOM 300 CA THR A 22 -8.240 5.132 6.542 1.00 0.00 C ATOM 301 C THR A 22 -9.646 5.638 6.217 1.00 0.00 C ATOM 302 O THR A 22 -10.204 5.303 5.173 1.00 0.00 O ATOM 303 CB THR A 22 -8.094 3.615 6.407 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.695 3.386 6.548 1.00 0.00 O ATOM 305 CG2 THR A 22 -8.413 3.120 4.994 1.00 0.00 C ATOM 0 H THR A 22 -8.447 5.077 8.628 1.00 0.00 H new ATOM 0 HA THR A 22 -7.582 5.603 5.812 1.00 0.00 H new ATOM 0 HB THR A 22 -8.753 3.122 7.122 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.543 2.468 6.856 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.294 2.037 4.952 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.440 3.382 4.740 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.732 3.587 4.282 1.00 0.00 H new ATOM 313 N PHE A 23 -10.179 6.438 7.129 1.00 0.00 N ATOM 314 CA PHE A 23 -11.509 6.995 6.952 1.00 0.00 C ATOM 315 C PHE A 23 -11.438 8.424 6.413 1.00 0.00 C ATOM 316 O PHE A 23 -10.532 8.760 5.651 1.00 0.00 O ATOM 317 CB PHE A 23 -12.173 7.014 8.330 1.00 0.00 C ATOM 318 CG PHE A 23 -11.334 7.691 9.415 1.00 0.00 C ATOM 319 CD1 PHE A 23 -11.084 9.026 9.349 1.00 0.00 C ATOM 320 CD2 PHE A 23 -10.837 6.957 10.448 1.00 0.00 C ATOM 321 CE1 PHE A 23 -10.306 9.655 10.355 1.00 0.00 C ATOM 322 CE2 PHE A 23 -10.059 7.587 11.455 1.00 0.00 C ATOM 323 CZ PHE A 23 -9.809 8.922 11.387 1.00 0.00 C ATOM 0 H PHE A 23 -9.713 6.714 7.993 1.00 0.00 H new ATOM 0 HA PHE A 23 -12.072 6.394 6.238 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -13.132 7.527 8.253 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.384 5.989 8.635 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -11.478 9.608 8.529 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -11.034 5.897 10.502 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -10.109 10.715 10.301 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -9.665 7.005 12.276 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.216 9.400 12.153 1.00 0.00 H new TER 333 PHE A 23