USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 138 hydrogens (2 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+ 178:sc= -0.535 (180deg=-0.549) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.058 2.970 4.311 1.00 0.00 N ATOM 2 CA VAL A 1 -9.627 3.680 3.079 1.00 0.00 C ATOM 3 C VAL A 1 -9.033 2.709 2.062 1.00 0.00 C ATOM 4 O VAL A 1 -7.994 2.981 1.457 1.00 0.00 O ATOM 5 CB VAL A 1 -8.594 4.780 3.403 1.00 0.00 C ATOM 6 CG1 VAL A 1 -9.216 5.845 4.294 1.00 0.00 C ATOM 7 CG2 VAL A 1 -7.358 4.184 4.062 1.00 0.00 C ATOM 0 H1 VAL A 1 -10.426 3.659 4.998 1.00 0.00 H new ATOM 0 H2 VAL A 1 -10.804 2.285 4.074 1.00 0.00 H new ATOM 0 H3 VAL A 1 -9.246 2.469 4.725 1.00 0.00 H new ATOM 0 HA VAL A 1 -10.515 4.144 2.648 1.00 0.00 H new ATOM 0 HB VAL A 1 -8.286 5.248 2.468 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -8.475 6.614 4.514 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -10.066 6.296 3.783 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -9.553 5.389 5.225 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -6.644 4.978 4.281 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -7.644 3.687 4.989 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -6.900 3.460 3.388 1.00 0.00 H new ATOM 19 N ARG A 2 -9.702 1.575 1.875 1.00 0.00 N ATOM 20 CA ARG A 2 -9.243 0.562 0.930 1.00 0.00 C ATOM 21 C ARG A 2 -9.124 1.139 -0.476 1.00 0.00 C ATOM 22 O ARG A 2 -10.056 1.766 -0.981 1.00 0.00 O ATOM 23 CB ARG A 2 -10.200 -0.632 0.922 1.00 0.00 C ATOM 24 CG ARG A 2 -10.275 -1.370 2.250 1.00 0.00 C ATOM 25 CD ARG A 2 -8.933 -1.978 2.632 1.00 0.00 C ATOM 26 NE ARG A 2 -9.017 -2.767 3.859 1.00 0.00 N ATOM 27 CZ ARG A 2 -9.738 -3.880 3.977 1.00 0.00 C ATOM 28 NH1 ARG A 2 -10.417 -4.350 2.939 1.00 0.00 N ATOM 29 NH2 ARG A 2 -9.775 -4.529 5.133 1.00 0.00 N ATOM 0 H ARG A 2 -10.564 1.335 2.365 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.256 0.227 1.251 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.198 -0.284 0.654 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -9.887 -1.331 0.146 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.598 -0.682 3.031 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -11.027 -2.157 2.187 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.577 -2.610 1.819 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.199 -1.183 2.762 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.492 -2.446 4.673 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.388 -3.858 2.046 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -10.968 -5.203 3.034 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.251 -4.176 5.933 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.328 -5.382 5.222 1.00 0.00 H new ATOM 43 N ARG A 3 -7.971 0.915 -1.102 1.00 0.00 N ATOM 44 CA ARG A 3 -7.708 1.400 -2.448 1.00 0.00 C ATOM 45 C ARG A 3 -6.314 0.998 -2.822 1.00 0.00 C ATOM 46 O ARG A 3 -5.647 1.635 -3.639 1.00 0.00 O ATOM 47 CB ARG A 3 -7.868 2.916 -2.524 1.00 0.00 C ATOM 48 CG ARG A 3 -6.995 3.654 -1.529 1.00 0.00 C ATOM 49 CD ARG A 3 -7.365 5.123 -1.451 1.00 0.00 C ATOM 50 NE ARG A 3 -7.160 5.810 -2.723 1.00 0.00 N ATOM 51 CZ ARG A 3 -7.442 7.095 -2.921 1.00 0.00 C ATOM 52 NH1 ARG A 3 -7.954 7.825 -1.939 1.00 0.00 N ATOM 53 NH2 ARG A 3 -7.213 7.649 -4.103 1.00 0.00 N ATOM 0 H ARG A 3 -7.197 0.394 -0.689 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.425 0.965 -3.144 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.624 3.252 -3.532 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.912 3.175 -2.346 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.098 3.198 -0.544 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.949 3.556 -1.818 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.409 5.218 -1.153 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.767 5.606 -0.678 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.779 5.275 -3.503 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.133 7.401 -1.028 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.169 8.810 -2.094 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.821 7.090 -4.861 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.429 8.634 -4.255 1.00 0.00 H new ATOM 67 N PHE A 4 -5.888 -0.078 -2.196 1.00 0.00 N ATOM 68 CA PHE A 4 -4.583 -0.613 -2.417 1.00 0.00 C ATOM 69 C PHE A 4 -4.441 -1.971 -1.764 1.00 0.00 C ATOM 70 O PHE A 4 -5.235 -2.362 -0.908 1.00 0.00 O ATOM 71 CB PHE A 4 -3.514 0.307 -1.849 1.00 0.00 C ATOM 72 CG PHE A 4 -3.563 0.464 -0.357 1.00 0.00 C ATOM 73 CD1 PHE A 4 -4.543 1.235 0.242 1.00 0.00 C ATOM 74 CD2 PHE A 4 -2.630 -0.180 0.448 1.00 0.00 C ATOM 75 CE1 PHE A 4 -4.593 1.371 1.617 1.00 0.00 C ATOM 76 CE2 PHE A 4 -2.678 -0.049 1.823 1.00 0.00 C ATOM 77 CZ PHE A 4 -3.660 0.728 2.408 1.00 0.00 C ATOM 0 H PHE A 4 -6.446 -0.600 -1.520 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.451 -0.706 -3.495 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.534 -0.078 -2.130 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.615 1.290 -2.310 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.277 1.736 -0.371 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.861 -0.788 -0.005 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.361 1.979 2.072 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.949 -0.553 2.440 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.698 0.833 3.482 1.00 0.00 H new ATOM 87 N PRO A 5 -3.394 -2.683 -2.152 1.00 0.00 N ATOM 88 CA PRO A 5 -3.069 -4.000 -1.610 1.00 0.00 C ATOM 89 C PRO A 5 -2.767 -3.945 -0.111 1.00 0.00 C ATOM 90 O PRO A 5 -3.578 -4.373 0.712 1.00 0.00 O ATOM 91 CB PRO A 5 -1.800 -4.376 -2.386 1.00 0.00 C ATOM 92 CG PRO A 5 -1.793 -3.501 -3.582 1.00 0.00 C ATOM 93 CD PRO A 5 -2.406 -2.237 -3.137 1.00 0.00 C ATOM 0 HA PRO A 5 -3.890 -4.709 -1.715 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.908 -4.219 -1.779 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.811 -5.428 -2.670 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.779 -3.340 -3.947 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.359 -3.947 -4.400 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.670 -1.564 -2.696 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.873 -1.701 -3.964 1.00 0.00 H new ATOM 101 N TRP A 6 -1.589 -3.396 0.208 1.00 0.00 N ATOM 102 CA TRP A 6 -1.092 -3.232 1.585 1.00 0.00 C ATOM 103 C TRP A 6 0.430 -3.190 1.572 1.00 0.00 C ATOM 104 O TRP A 6 1.063 -2.459 2.334 1.00 0.00 O ATOM 105 CB TRP A 6 -1.560 -4.344 2.515 1.00 0.00 C ATOM 106 CG TRP A 6 -0.962 -5.664 2.194 1.00 0.00 C ATOM 107 CD1 TRP A 6 -1.543 -6.657 1.483 1.00 0.00 C ATOM 108 CD2 TRP A 6 0.330 -6.140 2.582 1.00 0.00 C ATOM 109 NE1 TRP A 6 -0.693 -7.718 1.385 1.00 0.00 N ATOM 110 CE2 TRP A 6 0.466 -7.433 2.058 1.00 0.00 C ATOM 111 CE3 TRP A 6 1.386 -5.593 3.317 1.00 0.00 C ATOM 112 CZ2 TRP A 6 1.615 -8.197 2.246 1.00 0.00 C ATOM 113 CZ3 TRP A 6 2.528 -6.349 3.504 1.00 0.00 C ATOM 114 CH2 TRP A 6 2.634 -7.640 2.971 1.00 0.00 C ATOM 0 H TRP A 6 -0.939 -3.045 -0.496 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.500 -2.296 1.968 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.310 -4.079 3.542 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.646 -4.421 2.461 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.534 -6.615 1.056 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.889 -8.587 0.889 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.311 -4.598 3.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.699 -9.192 1.835 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.351 -5.938 4.070 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.538 -8.208 3.135 1.00 0.00 H new ATOM 125 N TRP A 7 0.994 -3.996 0.682 1.00 0.00 N ATOM 126 CA TRP A 7 2.436 -4.104 0.490 1.00 0.00 C ATOM 127 C TRP A 7 2.895 -3.048 -0.473 1.00 0.00 C ATOM 128 O TRP A 7 4.087 -2.820 -0.666 1.00 0.00 O ATOM 129 CB TRP A 7 2.756 -5.442 -0.152 1.00 0.00 C ATOM 130 CG TRP A 7 1.887 -5.656 -1.346 1.00 0.00 C ATOM 131 CD1 TRP A 7 0.767 -6.396 -1.366 1.00 0.00 C ATOM 132 CD2 TRP A 7 2.000 -5.069 -2.659 1.00 0.00 C ATOM 133 NE1 TRP A 7 0.185 -6.346 -2.594 1.00 0.00 N ATOM 134 CE2 TRP A 7 0.917 -5.545 -3.409 1.00 0.00 C ATOM 135 CE3 TRP A 7 2.900 -4.204 -3.280 1.00 0.00 C ATOM 136 CZ2 TRP A 7 0.698 -5.189 -4.735 1.00 0.00 C ATOM 137 CZ3 TRP A 7 2.667 -3.838 -4.590 1.00 0.00 C ATOM 138 CH2 TRP A 7 1.580 -4.327 -5.303 1.00 0.00 C ATOM 0 H TRP A 7 0.455 -4.602 0.064 1.00 0.00 H new ATOM 0 HA TRP A 7 2.926 -3.996 1.458 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.805 -5.472 -0.446 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.603 -6.246 0.568 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.382 -6.953 -0.525 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.669 -6.835 -2.861 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.761 -3.828 -2.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.140 -5.582 -5.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.348 -3.153 -5.074 1.00 0.00 H new ATOM 0 HH2 TRP A 7 1.434 -4.016 -6.327 1.00 0.00 H new ATOM 149 N TRP A 8 1.923 -2.488 -1.161 1.00 0.00 N ATOM 150 CA TRP A 8 2.188 -1.541 -2.200 1.00 0.00 C ATOM 151 C TRP A 8 2.538 -0.117 -1.695 1.00 0.00 C ATOM 152 O TRP A 8 3.308 0.592 -2.342 1.00 0.00 O ATOM 153 CB TRP A 8 1.010 -1.534 -3.136 1.00 0.00 C ATOM 154 CG TRP A 8 0.291 -0.319 -2.943 1.00 0.00 C ATOM 155 CD1 TRP A 8 -0.519 -0.055 -1.948 1.00 0.00 C ATOM 156 CD2 TRP A 8 0.429 0.819 -3.706 1.00 0.00 C ATOM 157 NE1 TRP A 8 -0.954 1.230 -2.045 1.00 0.00 N ATOM 158 CE2 TRP A 8 -0.366 1.798 -3.150 1.00 0.00 C ATOM 159 CE3 TRP A 8 1.156 1.062 -4.820 1.00 0.00 C ATOM 160 CZ2 TRP A 8 -0.440 3.063 -3.699 1.00 0.00 C ATOM 161 CZ3 TRP A 8 1.104 2.306 -5.392 1.00 0.00 C ATOM 162 CH2 TRP A 8 0.308 3.303 -4.825 1.00 0.00 C ATOM 0 H TRP A 8 0.933 -2.682 -1.010 1.00 0.00 H new ATOM 0 HA TRP A 8 3.091 -1.858 -2.722 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.346 -1.616 -4.170 1.00 0.00 H new ATOM 0 HB3 TRP A 8 0.366 -2.391 -2.941 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.798 -0.751 -1.170 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.604 1.692 -1.408 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.769 0.286 -5.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.060 3.831 -3.261 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.679 2.515 -6.282 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.280 4.282 -5.281 1.00 0.00 H new ATOM 173 N PRO A 9 2.012 0.320 -0.531 1.00 0.00 N ATOM 174 CA PRO A 9 2.326 1.631 0.017 1.00 0.00 C ATOM 175 C PRO A 9 3.651 1.516 0.708 1.00 0.00 C ATOM 176 O PRO A 9 4.347 2.487 1.001 1.00 0.00 O ATOM 177 CB PRO A 9 1.196 1.887 1.010 1.00 0.00 C ATOM 178 CG PRO A 9 0.751 0.531 1.452 1.00 0.00 C ATOM 179 CD PRO A 9 1.144 -0.446 0.367 1.00 0.00 C ATOM 0 HA PRO A 9 2.398 2.436 -0.714 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.541 2.483 1.855 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.379 2.438 0.544 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.219 0.263 2.399 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.327 0.514 1.613 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.666 -1.308 0.782 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.268 -0.826 -0.159 1.00 0.00 H new ATOM 187 N PHE A 10 3.968 0.260 0.925 1.00 0.00 N ATOM 188 CA PHE A 10 5.179 -0.174 1.540 1.00 0.00 C ATOM 189 C PHE A 10 6.354 0.170 0.628 1.00 0.00 C ATOM 190 O PHE A 10 7.435 0.522 1.100 1.00 0.00 O ATOM 191 CB PHE A 10 5.016 -1.670 1.769 1.00 0.00 C ATOM 192 CG PHE A 10 6.123 -2.337 2.533 1.00 0.00 C ATOM 193 CD1 PHE A 10 6.889 -1.634 3.451 1.00 0.00 C ATOM 194 CD2 PHE A 10 6.377 -3.685 2.348 1.00 0.00 C ATOM 195 CE1 PHE A 10 7.889 -2.266 4.166 1.00 0.00 C ATOM 196 CE2 PHE A 10 7.375 -4.321 3.057 1.00 0.00 C ATOM 197 CZ PHE A 10 8.132 -3.612 3.968 1.00 0.00 C ATOM 0 H PHE A 10 3.355 -0.512 0.662 1.00 0.00 H new ATOM 0 HA PHE A 10 5.381 0.317 2.492 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.080 -1.837 2.302 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.923 -2.159 0.799 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.702 -0.582 3.609 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.786 -4.246 1.639 1.00 0.00 H new ATOM 0 HE1 PHE A 10 8.479 -1.709 4.878 1.00 0.00 H new ATOM 0 HE2 PHE A 10 7.564 -5.373 2.899 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.913 -4.108 4.525 1.00 0.00 H new ATOM 207 N LEU A 11 6.114 0.117 -0.691 1.00 0.00 N ATOM 208 CA LEU A 11 7.144 0.484 -1.665 1.00 0.00 C ATOM 209 C LEU A 11 7.448 1.967 -1.519 1.00 0.00 C ATOM 210 O LEU A 11 8.602 2.392 -1.581 1.00 0.00 O ATOM 211 CB LEU A 11 6.699 0.231 -3.119 1.00 0.00 C ATOM 212 CG LEU A 11 6.421 -1.212 -3.528 1.00 0.00 C ATOM 213 CD1 LEU A 11 7.341 -2.190 -2.810 1.00 0.00 C ATOM 214 CD2 LEU A 11 4.968 -1.528 -3.281 1.00 0.00 C ATOM 0 H LEU A 11 5.226 -0.173 -1.101 1.00 0.00 H new ATOM 0 HA LEU A 11 8.019 -0.135 -1.464 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.795 0.812 -3.300 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.470 0.626 -3.781 1.00 0.00 H new ATOM 0 HG LEU A 11 6.630 -1.323 -4.592 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.111 -3.207 -3.129 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.378 -1.959 -3.053 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.193 -2.105 -1.733 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.765 -2.559 -3.572 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.742 -1.399 -2.222 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.344 -0.855 -3.870 1.00 0.00 H new ATOM 226 N ARG A 12 6.382 2.744 -1.334 1.00 0.00 N ATOM 227 CA ARG A 12 6.487 4.188 -1.183 1.00 0.00 C ATOM 228 C ARG A 12 7.521 4.540 -0.120 1.00 0.00 C ATOM 229 O ARG A 12 8.485 5.258 -0.387 1.00 0.00 O ATOM 230 CB ARG A 12 5.124 4.773 -0.795 1.00 0.00 C ATOM 231 CG ARG A 12 3.973 4.308 -1.681 1.00 0.00 C ATOM 232 CD ARG A 12 2.676 5.010 -1.309 1.00 0.00 C ATOM 233 NE ARG A 12 2.304 4.766 0.082 1.00 0.00 N ATOM 234 CZ ARG A 12 1.205 5.253 0.651 1.00 0.00 C ATOM 235 NH1 ARG A 12 0.370 6.009 -0.048 1.00 0.00 N ATOM 236 NH2 ARG A 12 0.940 4.983 1.922 1.00 0.00 N ATOM 0 H ARG A 12 5.427 2.389 -1.285 1.00 0.00 H new ATOM 0 HA ARG A 12 6.805 4.614 -2.134 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.905 4.503 0.238 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.183 5.861 -0.835 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.211 4.507 -2.726 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.847 3.230 -1.583 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.784 6.082 -1.473 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.876 4.666 -1.964 1.00 0.00 H new ATOM 0 HE ARG A 12 2.923 4.188 0.650 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.569 6.219 -1.026 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.472 6.381 0.392 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.579 4.402 2.464 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.097 5.357 2.358 1.00 0.00 H new ATOM 250 N ARG A 13 7.317 4.016 1.084 1.00 0.00 N ATOM 251 CA ARG A 13 8.233 4.256 2.190 1.00 0.00 C ATOM 252 C ARG A 13 9.428 3.316 2.106 1.00 0.00 C ATOM 253 O ARG A 13 10.551 3.762 2.423 1.00 0.00 O ATOM 254 CB ARG A 13 7.514 4.069 3.525 1.00 0.00 C ATOM 255 CG ARG A 13 6.330 5.001 3.712 1.00 0.00 C ATOM 256 CD ARG A 13 6.758 6.461 3.706 1.00 0.00 C ATOM 257 NE ARG A 13 5.628 7.369 3.893 1.00 0.00 N ATOM 258 CZ ARG A 13 4.615 7.480 3.037 1.00 0.00 C ATOM 259 NH1 ARG A 13 4.597 6.757 1.924 1.00 0.00 N ATOM 260 NH2 ARG A 13 3.621 8.319 3.291 1.00 0.00 N ATOM 0 H ARG A 13 6.522 3.421 1.318 1.00 0.00 H new ATOM 0 HA ARG A 13 8.591 5.283 2.123 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.170 3.038 3.602 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.224 4.229 4.336 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.604 4.831 2.917 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.831 4.772 4.654 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.489 6.627 4.497 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.252 6.689 2.762 1.00 0.00 H new ATOM 0 HE ARG A 13 5.615 7.952 4.730 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.362 6.113 1.722 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.818 6.845 1.271 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.632 8.880 4.143 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.845 8.404 2.635 1.00 0.00 H new HETATM 274 N NH2 A 14 9.413 2.352 1.194 1.00 0.00 N TER 277 NH2 A 14