USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 197 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 ALA N :NH3+ -112:sc= 0.0592 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0.343 X(o=0.34,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.554 16.929 3.352 1.00 0.00 N ATOM 2 CA ALA A 1 -2.551 16.434 4.331 1.00 0.00 C ATOM 3 C ALA A 1 -1.487 15.586 3.643 1.00 0.00 C ATOM 4 O ALA A 1 -1.720 15.031 2.569 1.00 0.00 O ATOM 5 CB ALA A 1 -3.237 15.633 5.428 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.464 17.961 3.255 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.390 16.479 2.429 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.510 16.695 3.686 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.059 17.297 4.779 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.491 15.276 6.138 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.957 16.267 5.945 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.755 14.781 4.987 1.00 0.00 H new ATOM 13 N LYS A 2 -0.319 15.490 4.269 1.00 0.00 N ATOM 14 CA LYS A 2 0.781 14.709 3.715 1.00 0.00 C ATOM 15 C LYS A 2 0.868 13.341 4.384 1.00 0.00 C ATOM 16 O LYS A 2 1.946 12.901 4.786 1.00 0.00 O ATOM 17 CB LYS A 2 2.103 15.460 3.885 1.00 0.00 C ATOM 18 CG LYS A 2 3.219 14.934 2.997 1.00 0.00 C ATOM 19 CD LYS A 2 4.197 16.034 2.620 1.00 0.00 C ATOM 20 CE LYS A 2 5.128 15.593 1.502 1.00 0.00 C ATOM 21 NZ LYS A 2 6.360 14.943 2.029 1.00 0.00 N ATOM 0 H LYS A 2 -0.110 15.942 5.159 1.00 0.00 H new ATOM 0 HA LYS A 2 0.590 14.561 2.652 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.943 16.516 3.666 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.417 15.395 4.927 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.750 14.135 3.514 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.792 14.500 2.093 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.646 16.921 2.307 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.784 16.315 3.494 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.604 14.899 0.846 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.404 16.457 0.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.968 14.657 1.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.874 15.614 2.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.099 14.104 2.585 1.00 0.00 H new ATOM 35 N LYS A 3 -0.274 12.670 4.498 1.00 0.00 N ATOM 36 CA LYS A 3 -0.326 11.350 5.115 1.00 0.00 C ATOM 37 C LYS A 3 -0.852 10.315 4.144 1.00 0.00 C ATOM 38 O LYS A 3 -1.536 9.368 4.532 1.00 0.00 O ATOM 39 CB LYS A 3 -1.184 11.376 6.381 1.00 0.00 C ATOM 40 CG LYS A 3 -0.646 10.498 7.499 1.00 0.00 C ATOM 41 CD LYS A 3 -1.734 10.133 8.495 1.00 0.00 C ATOM 42 CE LYS A 3 -1.709 11.049 9.708 1.00 0.00 C ATOM 43 NZ LYS A 3 -0.859 10.501 10.801 1.00 0.00 N ATOM 0 H LYS A 3 -1.175 13.019 4.171 1.00 0.00 H new ATOM 0 HA LYS A 3 0.691 11.072 5.391 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.256 12.403 6.740 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.195 11.053 6.131 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.220 9.589 7.075 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.161 11.018 8.015 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.708 10.196 8.010 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.603 9.099 8.816 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.335 12.030 9.414 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.725 11.192 10.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.869 11.155 11.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.230 9.576 11.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.117 10.388 10.459 1.00 0.00 H new ATOM 57 N VAL A 4 -0.468 10.466 2.885 1.00 0.00 N ATOM 58 CA VAL A 4 -0.842 9.498 1.866 1.00 0.00 C ATOM 59 C VAL A 4 -0.142 8.183 2.191 1.00 0.00 C ATOM 60 O VAL A 4 -0.461 7.127 1.648 1.00 0.00 O ATOM 61 CB VAL A 4 -0.440 9.962 0.454 1.00 0.00 C ATOM 62 CG1 VAL A 4 -0.925 8.972 -0.594 1.00 0.00 C ATOM 63 CG2 VAL A 4 -0.984 11.355 0.174 1.00 0.00 C ATOM 0 H VAL A 4 0.098 11.244 2.547 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.926 9.382 1.870 1.00 0.00 H new ATOM 0 HB VAL A 4 0.648 10.005 0.403 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.631 9.318 -1.585 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.481 7.995 -0.404 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.011 8.893 -0.545 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.690 11.666 -0.828 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.072 11.342 0.245 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.581 12.057 0.904 1.00 0.00 H new ATOM 73 N PHE A 5 0.818 8.289 3.113 1.00 0.00 N ATOM 74 CA PHE A 5 1.607 7.172 3.595 1.00 0.00 C ATOM 75 C PHE A 5 0.749 5.947 3.869 1.00 0.00 C ATOM 76 O PHE A 5 1.209 4.810 3.766 1.00 0.00 O ATOM 77 CB PHE A 5 2.332 7.615 4.868 1.00 0.00 C ATOM 78 CG PHE A 5 3.323 6.612 5.387 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.631 6.611 4.930 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.947 5.673 6.334 1.00 0.00 C ATOM 81 CE1 PHE A 5 5.545 5.691 5.408 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.856 4.751 6.815 1.00 0.00 C ATOM 83 CZ PHE A 5 5.157 4.760 6.351 1.00 0.00 C ATOM 0 H PHE A 5 1.067 9.177 3.549 1.00 0.00 H new ATOM 0 HA PHE A 5 2.325 6.885 2.827 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.850 8.554 4.671 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.593 7.815 5.644 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.940 7.337 4.192 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.931 5.662 6.700 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.562 5.700 5.044 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.550 4.024 7.553 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.870 4.040 6.725 1.00 0.00 H new ATOM 93 N LYS A 6 -0.498 6.195 4.206 1.00 0.00 N ATOM 94 CA LYS A 6 -1.442 5.123 4.489 1.00 0.00 C ATOM 95 C LYS A 6 -1.755 4.353 3.215 1.00 0.00 C ATOM 96 O LYS A 6 -1.824 3.123 3.221 1.00 0.00 O ATOM 97 CB LYS A 6 -2.728 5.686 5.099 1.00 0.00 C ATOM 98 CG LYS A 6 -3.234 4.891 6.291 1.00 0.00 C ATOM 99 CD LYS A 6 -4.712 5.144 6.544 1.00 0.00 C ATOM 100 CE LYS A 6 -5.132 4.662 7.923 1.00 0.00 C ATOM 101 NZ LYS A 6 -5.764 3.315 7.873 1.00 0.00 N ATOM 0 H LYS A 6 -0.888 7.133 4.292 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.989 4.442 5.210 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.553 6.717 5.408 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.503 5.710 4.333 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.071 3.828 6.116 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.661 5.160 7.178 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.921 6.210 6.451 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.305 4.635 5.784 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.261 4.630 8.577 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.832 5.375 8.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.036 3.023 8.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.610 3.351 7.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.088 2.629 7.481 1.00 0.00 H new ATOM 115 N ARG A 7 -1.927 5.083 2.119 1.00 0.00 N ATOM 116 CA ARG A 7 -2.210 4.465 0.834 1.00 0.00 C ATOM 117 C ARG A 7 -1.049 3.572 0.419 1.00 0.00 C ATOM 118 O ARG A 7 -1.239 2.555 -0.247 1.00 0.00 O ATOM 119 CB ARG A 7 -2.459 5.531 -0.233 1.00 0.00 C ATOM 120 CG ARG A 7 -3.706 6.365 0.019 1.00 0.00 C ATOM 121 CD ARG A 7 -4.515 6.558 -1.253 1.00 0.00 C ATOM 122 NE ARG A 7 -5.093 7.897 -1.336 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.804 8.335 -2.373 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.027 7.543 -3.415 1.00 0.00 N ATOM 125 NH2 ARG A 7 -6.294 9.567 -2.368 1.00 0.00 N ATOM 0 H ARG A 7 -1.875 6.101 2.097 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.110 3.858 0.932 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.594 6.192 -0.283 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.546 5.046 -1.205 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.324 5.878 0.774 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.420 7.337 0.420 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.876 6.385 -2.119 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.312 5.816 -1.292 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.943 8.534 -0.553 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.653 6.594 -3.424 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.572 7.883 -4.207 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.126 10.179 -1.570 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.839 9.902 -3.162 1.00 0.00 H new ATOM 139 N LEU A 8 0.159 3.957 0.828 1.00 0.00 N ATOM 140 CA LEU A 8 1.351 3.186 0.509 1.00 0.00 C ATOM 141 C LEU A 8 1.284 1.815 1.169 1.00 0.00 C ATOM 142 O LEU A 8 1.682 0.811 0.578 1.00 0.00 O ATOM 143 CB LEU A 8 2.608 3.933 0.964 1.00 0.00 C ATOM 144 CG LEU A 8 3.527 4.401 -0.165 1.00 0.00 C ATOM 145 CD1 LEU A 8 4.219 5.701 0.214 1.00 0.00 C ATOM 146 CD2 LEU A 8 4.551 3.326 -0.497 1.00 0.00 C ATOM 0 H LEU A 8 0.334 4.797 1.380 1.00 0.00 H new ATOM 0 HA LEU A 8 1.399 3.052 -0.572 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.304 4.802 1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.177 3.284 1.630 1.00 0.00 H new ATOM 0 HG LEU A 8 2.920 4.583 -1.052 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.869 6.018 -0.602 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.470 6.470 0.402 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.815 5.547 1.114 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.197 3.675 -1.302 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.154 3.113 0.386 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.036 2.418 -0.812 1.00 0.00 H new ATOM 158 N GLU A 9 0.765 1.777 2.393 1.00 0.00 N ATOM 159 CA GLU A 9 0.636 0.522 3.120 1.00 0.00 C ATOM 160 C GLU A 9 -0.385 -0.378 2.437 1.00 0.00 C ATOM 161 O GLU A 9 -0.262 -1.602 2.457 1.00 0.00 O ATOM 162 CB GLU A 9 0.223 0.782 4.570 1.00 0.00 C ATOM 163 CG GLU A 9 1.389 1.124 5.483 1.00 0.00 C ATOM 164 CD GLU A 9 0.970 1.961 6.676 1.00 0.00 C ATOM 165 OE1 GLU A 9 0.240 1.435 7.542 1.00 0.00 O ATOM 166 OE2 GLU A 9 1.372 3.141 6.743 1.00 0.00 O ATOM 0 H GLU A 9 0.429 2.597 2.898 1.00 0.00 H new ATOM 0 HA GLU A 9 1.604 0.021 3.120 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.497 1.600 4.593 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.285 -0.101 4.958 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.852 0.202 5.835 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.146 1.663 4.913 1.00 0.00 H new ATOM 173 N LYS A 10 -1.387 0.240 1.820 1.00 0.00 N ATOM 174 CA LYS A 10 -2.420 -0.504 1.116 1.00 0.00 C ATOM 175 C LYS A 10 -1.840 -1.143 -0.138 1.00 0.00 C ATOM 176 O LYS A 10 -2.196 -2.265 -0.499 1.00 0.00 O ATOM 177 CB LYS A 10 -3.587 0.415 0.748 1.00 0.00 C ATOM 178 CG LYS A 10 -4.742 0.357 1.735 1.00 0.00 C ATOM 179 CD LYS A 10 -6.011 0.947 1.141 1.00 0.00 C ATOM 180 CE LYS A 10 -5.848 2.427 0.833 1.00 0.00 C ATOM 181 NZ LYS A 10 -6.420 2.784 -0.494 1.00 0.00 N ATOM 0 H LYS A 10 -1.504 1.253 1.794 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.793 -1.289 1.774 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.225 1.441 0.685 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.953 0.145 -0.243 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.922 -0.678 2.026 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.476 0.901 2.641 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.270 0.411 0.228 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.838 0.808 1.837 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.337 3.015 1.609 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.790 2.688 0.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.289 3.801 -0.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.936 2.242 -1.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.435 2.559 -0.506 1.00 0.00 H new ATOM 195 N LEU A 11 -0.932 -0.425 -0.792 1.00 0.00 N ATOM 196 CA LEU A 11 -0.291 -0.929 -1.998 1.00 0.00 C ATOM 197 C LEU A 11 0.599 -2.118 -1.665 1.00 0.00 C ATOM 198 O LEU A 11 0.701 -3.067 -2.442 1.00 0.00 O ATOM 199 CB LEU A 11 0.531 0.174 -2.670 1.00 0.00 C ATOM 200 CG LEU A 11 -0.290 1.277 -3.339 1.00 0.00 C ATOM 201 CD1 LEU A 11 0.586 2.482 -3.647 1.00 0.00 C ATOM 202 CD2 LEU A 11 -0.947 0.755 -4.608 1.00 0.00 C ATOM 0 H LEU A 11 -0.625 0.505 -0.507 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.067 -1.254 -2.691 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.181 0.629 -1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.178 -0.282 -3.420 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.074 1.590 -2.649 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.015 3.257 -4.123 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.010 2.870 -2.721 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.391 2.184 -4.318 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.527 1.553 -5.072 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.179 0.415 -5.302 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.606 -0.077 -4.361 1.00 0.00 H new ATOM 214 N PHE A 12 1.232 -2.068 -0.496 1.00 0.00 N ATOM 215 CA PHE A 12 2.099 -3.153 -0.059 1.00 0.00 C ATOM 216 C PHE A 12 1.267 -4.387 0.263 1.00 0.00 C ATOM 217 O PHE A 12 1.715 -5.518 0.076 1.00 0.00 O ATOM 218 CB PHE A 12 2.917 -2.728 1.164 1.00 0.00 C ATOM 219 CG PHE A 12 4.401 -2.853 0.965 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.997 -2.401 -0.202 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.199 -3.422 1.944 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.361 -2.514 -0.388 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.564 -3.538 1.764 1.00 0.00 C ATOM 224 CZ PHE A 12 7.146 -3.083 0.596 1.00 0.00 C ATOM 0 H PHE A 12 1.160 -1.291 0.161 1.00 0.00 H new ATOM 0 HA PHE A 12 2.790 -3.394 -0.866 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.677 -1.694 1.410 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.620 -3.336 2.019 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.388 -1.955 -0.975 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.749 -3.779 2.859 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.813 -2.158 -1.302 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.175 -3.984 2.535 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.213 -3.172 0.453 1.00 0.00 H new ATOM 234 N SER A 13 0.044 -4.159 0.733 1.00 0.00 N ATOM 235 CA SER A 13 -0.858 -5.251 1.063 1.00 0.00 C ATOM 236 C SER A 13 -1.296 -5.969 -0.207 1.00 0.00 C ATOM 237 O SER A 13 -1.541 -7.175 -0.198 1.00 0.00 O ATOM 238 CB SER A 13 -2.080 -4.726 1.819 1.00 0.00 C ATOM 239 OG SER A 13 -3.053 -5.743 1.987 1.00 0.00 O ATOM 0 H SER A 13 -0.342 -3.229 0.893 1.00 0.00 H new ATOM 0 HA SER A 13 -0.330 -5.956 1.705 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.773 -4.348 2.794 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.516 -3.888 1.275 1.00 0.00 H new ATOM 0 HG SER A 13 -3.823 -5.382 2.474 1.00 0.00 H new ATOM 245 N LYS A 14 -1.380 -5.219 -1.303 1.00 0.00 N ATOM 246 CA LYS A 14 -1.775 -5.788 -2.584 1.00 0.00 C ATOM 247 C LYS A 14 -0.705 -6.750 -3.085 1.00 0.00 C ATOM 248 O LYS A 14 -1.011 -7.754 -3.727 1.00 0.00 O ATOM 249 CB LYS A 14 -2.011 -4.678 -3.611 1.00 0.00 C ATOM 250 CG LYS A 14 -3.483 -4.388 -3.864 1.00 0.00 C ATOM 251 CD LYS A 14 -3.885 -4.734 -5.290 1.00 0.00 C ATOM 252 CE LYS A 14 -3.705 -6.216 -5.578 1.00 0.00 C ATOM 253 NZ LYS A 14 -2.786 -6.452 -6.726 1.00 0.00 N ATOM 0 H LYS A 14 -1.180 -4.219 -1.328 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.706 -6.338 -2.447 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.523 -3.766 -3.267 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.537 -4.958 -4.552 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.093 -4.960 -3.165 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.685 -3.334 -3.674 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.926 -4.455 -5.453 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.285 -4.151 -5.989 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.312 -6.713 -4.691 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.675 -6.665 -5.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.690 -7.475 -6.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.173 -6.000 -7.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.852 -6.047 -6.512 1.00 0.00 H new ATOM 267 N ILE A 15 0.552 -6.442 -2.776 1.00 0.00 N ATOM 268 CA ILE A 15 1.662 -7.289 -3.187 1.00 0.00 C ATOM 269 C ILE A 15 1.607 -8.627 -2.463 1.00 0.00 C ATOM 270 O ILE A 15 1.987 -9.660 -3.013 1.00 0.00 O ATOM 271 CB ILE A 15 3.021 -6.618 -2.911 1.00 0.00 C ATOM 272 CG1 ILE A 15 3.043 -5.202 -3.491 1.00 0.00 C ATOM 273 CG2 ILE A 15 4.153 -7.452 -3.493 1.00 0.00 C ATOM 274 CD1 ILE A 15 4.348 -4.473 -3.256 1.00 0.00 C ATOM 0 H ILE A 15 0.824 -5.615 -2.244 1.00 0.00 H new ATOM 0 HA ILE A 15 1.566 -7.448 -4.261 1.00 0.00 H new ATOM 0 HB ILE A 15 3.163 -6.551 -1.832 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.853 -5.254 -4.563 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.230 -4.625 -3.051 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.106 -6.964 -3.289 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.147 -8.442 -3.037 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.017 -7.548 -4.570 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.292 -3.476 -3.694 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.530 -4.389 -2.185 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.163 -5.028 -3.720 1.00 0.00 H new ATOM 286 N TRP A 16 1.119 -8.602 -1.226 1.00 0.00 N ATOM 287 CA TRP A 16 1.001 -9.815 -0.431 1.00 0.00 C ATOM 288 C TRP A 16 -0.065 -10.731 -1.021 1.00 0.00 C ATOM 289 O TRP A 16 0.035 -11.955 -0.935 1.00 0.00 O ATOM 290 CB TRP A 16 0.658 -9.470 1.021 1.00 0.00 C ATOM 291 CG TRP A 16 1.785 -9.727 1.974 1.00 0.00 C ATOM 292 CD1 TRP A 16 3.022 -9.149 1.956 1.00 0.00 C ATOM 293 CD2 TRP A 16 1.779 -10.630 3.086 1.00 0.00 C ATOM 294 NE1 TRP A 16 3.785 -9.637 2.989 1.00 0.00 N ATOM 295 CE2 TRP A 16 3.045 -10.547 3.697 1.00 0.00 C ATOM 296 CE3 TRP A 16 0.826 -11.499 3.625 1.00 0.00 C ATOM 297 CZ2 TRP A 16 3.380 -11.301 4.819 1.00 0.00 C ATOM 298 CZ3 TRP A 16 1.161 -12.247 4.738 1.00 0.00 C ATOM 299 CH2 TRP A 16 2.429 -12.143 5.325 1.00 0.00 C ATOM 0 H TRP A 16 0.800 -7.755 -0.755 1.00 0.00 H new ATOM 0 HA TRP A 16 1.958 -10.336 -0.448 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.374 -8.419 1.080 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -0.210 -10.053 1.330 1.00 0.00 H new ATOM 0 HD1 TRP A 16 3.352 -8.416 1.235 1.00 0.00 H new ATOM 0 HE1 TRP A 16 4.746 -9.366 3.195 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -0.154 -11.584 3.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 4.357 -11.223 5.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 0.433 -12.923 5.162 1.00 0.00 H new ATOM 0 HH2 TRP A 16 2.660 -12.740 6.195 1.00 0.00 H new ATOM 310 N ASN A 17 -1.083 -10.127 -1.628 1.00 0.00 N ATOM 311 CA ASN A 17 -2.163 -10.887 -2.242 1.00 0.00 C ATOM 312 C ASN A 17 -1.670 -11.600 -3.496 1.00 0.00 C ATOM 313 O ASN A 17 -2.166 -12.670 -3.850 1.00 0.00 O ATOM 314 CB ASN A 17 -3.332 -9.964 -2.591 1.00 0.00 C ATOM 315 CG ASN A 17 -4.231 -9.692 -1.401 1.00 0.00 C ATOM 316 OD1 ASN A 17 -5.413 -10.033 -1.410 1.00 0.00 O ATOM 317 ND2 ASN A 17 -3.672 -9.073 -0.367 1.00 0.00 N ATOM 0 H ASN A 17 -1.181 -9.115 -1.707 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.505 -11.635 -1.527 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.944 -9.020 -2.973 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.920 -10.414 -3.391 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.227 -8.863 0.462 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.688 -8.808 -0.402 1.00 0.00 H new ATOM 324 N TRP A 18 -0.687 -11.002 -4.163 1.00 0.00 N ATOM 325 CA TRP A 18 -0.123 -11.581 -5.376 1.00 0.00 C ATOM 326 C TRP A 18 0.862 -12.695 -5.037 1.00 0.00 C ATOM 327 O TRP A 18 0.929 -13.710 -5.732 1.00 0.00 O ATOM 328 CB TRP A 18 0.574 -10.502 -6.206 1.00 0.00 C ATOM 329 CG TRP A 18 0.645 -10.829 -7.666 1.00 0.00 C ATOM 330 CD1 TRP A 18 1.708 -11.363 -8.336 1.00 0.00 C ATOM 331 CD2 TRP A 18 -0.390 -10.643 -8.638 1.00 0.00 C ATOM 332 NE1 TRP A 18 1.397 -11.520 -9.665 1.00 0.00 N ATOM 333 CE2 TRP A 18 0.115 -11.086 -9.876 1.00 0.00 C ATOM 334 CE3 TRP A 18 -1.695 -10.146 -8.582 1.00 0.00 C ATOM 335 CZ2 TRP A 18 -0.640 -11.046 -11.045 1.00 0.00 C ATOM 336 CZ3 TRP A 18 -2.443 -10.107 -9.744 1.00 0.00 C ATOM 337 CH2 TRP A 18 -1.914 -10.555 -10.961 1.00 0.00 C ATOM 0 H TRP A 18 -0.265 -10.117 -3.883 1.00 0.00 H new ATOM 0 HA TRP A 18 -0.939 -12.006 -5.960 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.045 -9.557 -6.078 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.584 -10.356 -5.824 1.00 0.00 H new ATOM 0 HD1 TRP A 18 2.655 -11.624 -7.887 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.020 -11.898 -10.379 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -2.112 -9.799 -7.648 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -0.234 -11.390 -11.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.453 -9.725 -9.713 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -2.524 -10.512 -11.851 1.00 0.00 H new ATOM 348 N LYS A 19 1.625 -12.500 -3.966 1.00 0.00 N ATOM 349 CA LYS A 19 2.606 -13.490 -3.537 1.00 0.00 C ATOM 350 C LYS A 19 1.957 -14.554 -2.656 1.00 0.00 C ATOM 351 O LYS A 19 2.133 -14.560 -1.438 1.00 0.00 O ATOM 352 CB LYS A 19 3.750 -12.812 -2.780 1.00 0.00 C ATOM 353 CG LYS A 19 5.082 -13.531 -2.920 1.00 0.00 C ATOM 354 CD LYS A 19 5.920 -13.403 -1.659 1.00 0.00 C ATOM 355 CE LYS A 19 6.669 -12.080 -1.616 1.00 0.00 C ATOM 356 NZ LYS A 19 6.103 -11.153 -0.598 1.00 0.00 N ATOM 0 H LYS A 19 1.583 -11.666 -3.380 1.00 0.00 H new ATOM 0 HA LYS A 19 3.007 -13.976 -4.427 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.859 -11.790 -3.142 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.489 -12.750 -1.723 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.907 -14.585 -3.136 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.632 -13.119 -3.767 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.276 -13.486 -0.784 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.632 -14.227 -1.610 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.720 -12.265 -1.394 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.629 -11.609 -2.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.642 -10.263 -0.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.107 -10.955 -0.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.164 -11.592 0.343 1.00 0.00 H new HETATM 370 N NH2 A 20 1.205 -15.454 -3.278 1.00 0.00 N TER 373 NH2 A 20