USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 166 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 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.0049) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0861 X(o=-0.086,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 2.390 14.200 5.278 1.00 0.00 N ATOM 2 CA TYR A 1 2.981 12.934 4.848 1.00 0.00 C ATOM 3 C TYR A 1 3.533 12.173 6.030 1.00 0.00 C ATOM 4 O TYR A 1 3.990 12.750 7.023 1.00 0.00 O ATOM 5 CB TYR A 1 4.142 13.179 3.843 1.00 0.00 C ATOM 6 CG TYR A 1 4.380 12.153 2.729 1.00 0.00 C ATOM 7 CD1 TYR A 1 3.514 11.068 2.558 1.00 0.00 C ATOM 8 CD2 TYR A 1 5.472 12.303 1.862 1.00 0.00 C ATOM 9 CE1 TYR A 1 3.720 10.161 1.522 1.00 0.00 C ATOM 10 CE2 TYR A 1 5.675 11.392 0.829 1.00 0.00 C ATOM 11 CZ TYR A 1 4.799 10.324 0.657 1.00 0.00 C ATOM 12 OH TYR A 1 5.003 9.435 -0.358 1.00 0.00 O ATOM 0 H1 TYR A 1 2.017 14.708 4.451 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.616 14.012 5.947 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.116 14.782 5.742 1.00 0.00 H new ATOM 0 HA TYR A 1 2.192 12.355 4.368 1.00 0.00 H new ATOM 0 HB2 TYR A 1 3.972 14.146 3.371 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.064 13.263 4.418 1.00 0.00 H new ATOM 0 HD1 TYR A 1 2.682 10.933 3.233 1.00 0.00 H new ATOM 0 HD2 TYR A 1 6.157 13.127 1.996 1.00 0.00 H new ATOM 0 HE1 TYR A 1 3.043 9.330 1.389 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.514 11.514 0.160 1.00 0.00 H new ATOM 0 HH TYR A 1 5.799 9.696 -0.867 1.00 0.00 H new ATOM 24 N SER A 2 3.495 10.856 5.945 1.00 0.00 N ATOM 25 CA SER A 2 3.978 9.994 7.020 1.00 0.00 C ATOM 26 C SER A 2 4.423 8.656 6.477 1.00 0.00 C ATOM 27 O SER A 2 3.631 7.867 5.955 1.00 0.00 O ATOM 28 CB SER A 2 2.903 9.836 8.125 1.00 0.00 C ATOM 29 OG SER A 2 3.409 9.216 9.312 1.00 0.00 O ATOM 0 H SER A 2 3.132 10.351 5.136 1.00 0.00 H new ATOM 0 HA SER A 2 4.848 10.467 7.476 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.502 10.818 8.377 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.075 9.243 7.737 1.00 0.00 H new ATOM 0 HG SER A 2 2.691 9.143 9.975 1.00 0.00 H new ATOM 35 N ASP A 3 5.711 8.395 6.561 1.00 0.00 N ATOM 36 CA ASP A 3 6.330 7.119 6.199 1.00 0.00 C ATOM 37 C ASP A 3 5.436 5.910 6.330 1.00 0.00 C ATOM 38 O ASP A 3 5.149 5.179 5.361 1.00 0.00 O ATOM 39 CB ASP A 3 7.633 6.933 7.039 1.00 0.00 C ATOM 40 CG ASP A 3 8.903 6.574 6.256 1.00 0.00 C ATOM 41 OD1 ASP A 3 9.011 5.234 6.002 1.00 0.00 O ATOM 42 OD2 ASP A 3 9.722 7.406 5.893 1.00 0.00 O ATOM 0 H ASP A 3 6.386 9.083 6.894 1.00 0.00 H new ATOM 0 HA ASP A 3 6.551 7.178 5.133 1.00 0.00 H new ATOM 0 HB2 ASP A 3 7.820 7.855 7.589 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.455 6.152 7.778 1.00 0.00 H new ATOM 47 N GLU A 4 4.968 5.638 7.533 1.00 0.00 N ATOM 48 CA GLU A 4 4.245 4.405 7.842 1.00 0.00 C ATOM 49 C GLU A 4 2.908 4.326 7.144 1.00 0.00 C ATOM 50 O GLU A 4 2.481 3.264 6.676 1.00 0.00 O ATOM 51 CB GLU A 4 4.064 4.318 9.388 1.00 0.00 C ATOM 52 CG GLU A 4 2.919 5.190 10.008 1.00 0.00 C ATOM 53 CD GLU A 4 2.669 5.112 11.514 1.00 0.00 C ATOM 54 OE1 GLU A 4 1.915 4.294 12.024 1.00 0.00 O ATOM 55 OE2 GLU A 4 3.362 6.039 12.234 1.00 0.00 O ATOM 0 H GLU A 4 5.075 6.264 8.331 1.00 0.00 H new ATOM 0 HA GLU A 4 4.828 3.560 7.476 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.881 3.276 9.652 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.004 4.605 9.858 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.126 6.231 9.761 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.990 4.922 9.505 1.00 0.00 H new ATOM 62 N LEU A 5 2.214 5.446 7.077 1.00 0.00 N ATOM 63 CA LEU A 5 0.850 5.479 6.556 1.00 0.00 C ATOM 64 C LEU A 5 0.816 5.187 5.072 1.00 0.00 C ATOM 65 O LEU A 5 -0.089 4.525 4.555 1.00 0.00 O ATOM 66 CB LEU A 5 0.185 6.848 6.889 1.00 0.00 C ATOM 67 CG LEU A 5 -0.136 7.795 5.699 1.00 0.00 C ATOM 68 CD1 LEU A 5 -1.578 7.576 5.222 1.00 0.00 C ATOM 69 CD2 LEU A 5 0.086 9.278 6.034 1.00 0.00 C ATOM 0 H LEU A 5 2.570 6.353 7.378 1.00 0.00 H new ATOM 0 HA LEU A 5 0.275 4.692 7.043 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.745 6.650 7.422 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.840 7.382 7.577 1.00 0.00 H new ATOM 0 HG LEU A 5 0.562 7.542 4.901 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.791 8.245 4.388 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.701 6.542 4.899 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.267 7.785 6.040 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.155 9.888 5.163 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.557 9.563 6.866 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.128 9.436 6.310 1.00 0.00 H new ATOM 81 N ARG A 6 1.811 5.683 4.363 1.00 0.00 N ATOM 82 CA ARG A 6 1.874 5.561 2.909 1.00 0.00 C ATOM 83 C ARG A 6 2.284 4.166 2.504 1.00 0.00 C ATOM 84 O ARG A 6 1.829 3.609 1.501 1.00 0.00 O ATOM 85 CB ARG A 6 2.873 6.625 2.369 1.00 0.00 C ATOM 86 CG ARG A 6 2.814 6.870 0.839 1.00 0.00 C ATOM 87 CD ARG A 6 3.938 6.149 0.083 1.00 0.00 C ATOM 88 NE ARG A 6 3.611 6.162 -1.365 1.00 0.00 N ATOM 89 CZ ARG A 6 4.250 5.479 -2.305 1.00 0.00 C ATOM 90 NH1 ARG A 6 5.261 4.692 -2.081 1.00 0.00 N ATOM 91 NH2 ARG A 6 3.838 5.607 -3.516 1.00 0.00 N ATOM 0 H ARG A 6 2.601 6.182 4.772 1.00 0.00 H new ATOM 0 HA ARG A 6 0.889 5.739 2.479 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.684 7.569 2.879 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.885 6.317 2.633 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.850 6.533 0.458 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.878 7.940 0.643 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.893 6.644 0.261 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.039 5.124 0.440 1.00 0.00 H new ATOM 0 HE ARG A 6 2.829 6.746 -1.662 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.611 4.569 -1.131 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.704 4.198 -2.855 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.047 6.217 -3.724 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.302 5.099 -4.269 1.00 0.00 H new ATOM 105 N GLN A 7 3.176 3.582 3.284 1.00 0.00 N ATOM 106 CA GLN A 7 3.611 2.204 3.078 1.00 0.00 C ATOM 107 C GLN A 7 2.481 1.231 3.314 1.00 0.00 C ATOM 108 O GLN A 7 2.410 0.154 2.710 1.00 0.00 O ATOM 109 CB GLN A 7 4.796 1.913 4.028 1.00 0.00 C ATOM 110 CG GLN A 7 6.165 2.563 3.638 1.00 0.00 C ATOM 111 CD GLN A 7 7.422 2.197 4.437 1.00 0.00 C ATOM 112 OE1 GLN A 7 7.362 1.955 5.632 1.00 0.00 O ATOM 113 NE2 GLN A 7 8.585 2.147 3.838 1.00 0.00 N ATOM 0 H GLN A 7 3.621 4.044 4.077 1.00 0.00 H new ATOM 0 HA GLN A 7 3.929 2.078 2.043 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.526 2.254 5.028 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.933 0.833 4.086 1.00 0.00 H new ATOM 0 HG2 GLN A 7 6.358 2.319 2.593 1.00 0.00 H new ATOM 0 HG3 GLN A 7 6.043 3.645 3.696 1.00 0.00 H new ATOM 0 HE21 GLN A 7 8.654 2.346 2.840 1.00 0.00 H new ATOM 0 HE22 GLN A 7 9.422 1.909 4.369 1.00 0.00 H new ATOM 122 N ARG A 8 1.567 1.600 4.191 1.00 0.00 N ATOM 123 CA ARG A 8 0.379 0.792 4.457 1.00 0.00 C ATOM 124 C ARG A 8 -0.507 0.727 3.235 1.00 0.00 C ATOM 125 O ARG A 8 -1.054 -0.318 2.869 1.00 0.00 O ATOM 126 CB ARG A 8 -0.378 1.409 5.667 1.00 0.00 C ATOM 127 CG ARG A 8 -1.618 0.611 6.144 1.00 0.00 C ATOM 128 CD ARG A 8 -2.150 1.097 7.499 1.00 0.00 C ATOM 129 NE ARG A 8 -3.209 2.108 7.250 1.00 0.00 N ATOM 130 CZ ARG A 8 -4.243 2.350 8.044 1.00 0.00 C ATOM 131 NH1 ARG A 8 -4.475 1.724 9.160 1.00 0.00 N ATOM 132 NH2 ARG A 8 -5.068 3.267 7.680 1.00 0.00 N ATOM 0 H ARG A 8 1.620 2.459 4.738 1.00 0.00 H new ATOM 0 HA ARG A 8 0.672 -0.230 4.697 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.317 1.502 6.501 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.695 2.418 5.401 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.408 0.694 5.397 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.359 -0.445 6.218 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.551 0.261 8.071 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.343 1.530 8.090 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.135 2.662 6.397 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.839 0.992 9.476 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.293 1.965 9.720 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.913 3.776 6.810 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.877 3.485 8.262 1.00 0.00 H new ATOM 146 N LEU A 9 -0.658 1.863 2.577 1.00 0.00 N ATOM 147 CA LEU A 9 -1.427 1.948 1.339 1.00 0.00 C ATOM 148 C LEU A 9 -0.782 1.144 0.236 1.00 0.00 C ATOM 149 O LEU A 9 -1.446 0.649 -0.682 1.00 0.00 O ATOM 150 CB LEU A 9 -1.604 3.434 0.910 1.00 0.00 C ATOM 151 CG LEU A 9 -2.720 4.265 1.599 1.00 0.00 C ATOM 152 CD1 LEU A 9 -2.985 5.605 0.894 1.00 0.00 C ATOM 153 CD2 LEU A 9 -4.019 3.450 1.668 1.00 0.00 C ATOM 0 H LEU A 9 -0.255 2.750 2.880 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.413 1.521 1.525 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.656 3.945 1.078 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.790 3.451 -0.164 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.368 4.493 2.605 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.774 6.143 1.419 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.074 6.204 0.897 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.295 5.420 -0.135 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.795 4.042 2.153 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.339 3.189 0.659 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.847 2.539 2.241 1.00 0.00 H new ATOM 165 N ALA A 10 0.530 1.014 0.295 1.00 0.00 N ATOM 166 CA ALA A 10 1.284 0.283 -0.721 1.00 0.00 C ATOM 167 C ALA A 10 1.050 -1.205 -0.610 1.00 0.00 C ATOM 168 O ALA A 10 1.047 -1.942 -1.601 1.00 0.00 O ATOM 169 CB ALA A 10 2.768 0.662 -0.569 1.00 0.00 C ATOM 0 H ALA A 10 1.105 1.407 1.040 1.00 0.00 H new ATOM 0 HA ALA A 10 0.946 0.558 -1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.358 0.130 -1.316 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.886 1.736 -0.711 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.113 0.388 0.428 1.00 0.00 H new ATOM 175 N ALA A 11 0.867 -1.673 0.610 1.00 0.00 N ATOM 176 CA ALA A 11 0.632 -3.091 0.873 1.00 0.00 C ATOM 177 C ALA A 11 -0.704 -3.533 0.325 1.00 0.00 C ATOM 178 O ALA A 11 -0.891 -4.682 -0.090 1.00 0.00 O ATOM 179 CB ALA A 11 0.753 -3.314 2.392 1.00 0.00 C ATOM 0 H ALA A 11 0.876 -1.089 1.447 1.00 0.00 H new ATOM 0 HA ALA A 11 1.375 -3.704 0.363 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.582 -4.366 2.620 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.751 -3.028 2.723 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.011 -2.706 2.909 1.00 0.00 H new ATOM 185 N ARG A 12 -1.663 -2.628 0.331 1.00 0.00 N ATOM 186 CA ARG A 12 -3.008 -2.914 -0.165 1.00 0.00 C ATOM 187 C ARG A 12 -3.005 -3.048 -1.669 1.00 0.00 C ATOM 188 O ARG A 12 -3.537 -3.998 -2.251 1.00 0.00 O ATOM 189 CB ARG A 12 -3.954 -1.771 0.297 1.00 0.00 C ATOM 190 CG ARG A 12 -5.451 -1.957 -0.060 1.00 0.00 C ATOM 191 CD ARG A 12 -6.149 -2.986 0.838 1.00 0.00 C ATOM 192 NE ARG A 12 -7.549 -2.538 1.057 1.00 0.00 N ATOM 193 CZ ARG A 12 -7.929 -1.546 1.851 1.00 0.00 C ATOM 194 NH1 ARG A 12 -7.122 -0.867 2.612 1.00 0.00 N ATOM 195 NH2 ARG A 12 -9.178 -1.242 1.865 1.00 0.00 N ATOM 0 H ARG A 12 -1.540 -1.676 0.677 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.361 -3.863 0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.867 -1.666 1.378 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.607 -0.836 -0.143 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.963 -0.999 0.026 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.536 -2.271 -1.100 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.134 -3.971 0.371 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.626 -3.077 1.790 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.282 -3.037 0.553 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.126 -1.086 2.623 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.485 -0.115 3.198 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.835 -1.758 1.279 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.512 -0.485 2.462 1.00 0.00 H new ATOM 209 N LEU A 13 -2.404 -2.073 -2.327 1.00 0.00 N ATOM 210 CA LEU A 13 -2.219 -2.110 -3.775 1.00 0.00 C ATOM 211 C LEU A 13 -1.521 -3.378 -4.208 1.00 0.00 C ATOM 212 O LEU A 13 -1.743 -3.902 -5.305 1.00 0.00 O ATOM 213 CB LEU A 13 -1.431 -0.857 -4.255 1.00 0.00 C ATOM 214 CG LEU A 13 -0.674 -0.945 -5.607 1.00 0.00 C ATOM 215 CD1 LEU A 13 -1.670 -1.143 -6.758 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.198 0.291 -5.883 1.00 0.00 C ATOM 0 H LEU A 13 -2.031 -1.236 -1.880 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.205 -2.100 -4.240 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.133 -0.026 -4.319 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.706 -0.603 -3.482 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.006 -1.803 -5.539 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.128 -1.203 -7.702 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.229 -2.065 -6.601 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.361 -0.301 -6.790 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.703 0.173 -6.842 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.431 1.181 -5.911 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.941 0.396 -5.092 1.00 0.00 H new ATOM 228 N GLU A 14 -0.647 -3.881 -3.357 1.00 0.00 N ATOM 229 CA GLU A 14 0.135 -5.077 -3.659 1.00 0.00 C ATOM 230 C GLU A 14 -0.748 -6.303 -3.679 1.00 0.00 C ATOM 231 O GLU A 14 -0.660 -7.168 -4.554 1.00 0.00 O ATOM 232 CB GLU A 14 1.263 -5.216 -2.595 1.00 0.00 C ATOM 233 CG GLU A 14 2.343 -6.323 -2.822 1.00 0.00 C ATOM 234 CD GLU A 14 3.314 -6.637 -1.680 1.00 0.00 C ATOM 235 OE1 GLU A 14 3.142 -6.244 -0.533 1.00 0.00 O ATOM 236 OE2 GLU A 14 4.381 -7.392 -2.060 1.00 0.00 O ATOM 0 H GLU A 14 -0.456 -3.478 -2.440 1.00 0.00 H new ATOM 0 HA GLU A 14 0.581 -4.985 -4.649 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.776 -4.257 -2.523 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.792 -5.400 -1.629 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.824 -7.246 -3.080 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.934 -6.037 -3.692 1.00 0.00 H new ATOM 243 N ALA A 15 -1.621 -6.391 -2.691 1.00 0.00 N ATOM 244 CA ALA A 15 -2.486 -7.555 -2.521 1.00 0.00 C ATOM 245 C ALA A 15 -3.427 -7.700 -3.693 1.00 0.00 C ATOM 246 O ALA A 15 -3.761 -8.804 -4.136 1.00 0.00 O ATOM 247 CB ALA A 15 -3.228 -7.402 -1.180 1.00 0.00 C ATOM 0 H ALA A 15 -1.753 -5.666 -1.986 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.898 -8.473 -2.496 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.883 -8.260 -1.027 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.504 -7.349 -0.367 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.823 -6.489 -1.196 1.00 0.00 H new ATOM 253 N LEU A 16 -3.864 -6.572 -4.223 1.00 0.00 N ATOM 254 CA LEU A 16 -4.863 -6.552 -5.288 1.00 0.00 C ATOM 255 C LEU A 16 -4.239 -6.862 -6.628 1.00 0.00 C ATOM 256 O LEU A 16 -4.831 -7.524 -7.487 1.00 0.00 O ATOM 257 CB LEU A 16 -5.596 -5.180 -5.323 1.00 0.00 C ATOM 258 CG LEU A 16 -6.366 -4.731 -4.051 1.00 0.00 C ATOM 259 CD1 LEU A 16 -6.250 -3.220 -3.790 1.00 0.00 C ATOM 260 CD2 LEU A 16 -7.845 -5.125 -4.164 1.00 0.00 C ATOM 0 H LEU A 16 -3.543 -5.648 -3.934 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.597 -7.329 -5.076 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.857 -4.413 -5.554 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.304 -5.201 -6.152 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.907 -5.242 -3.205 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.807 -2.963 -2.889 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.202 -2.953 -3.657 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.659 -2.672 -4.639 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.376 -4.806 -3.267 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.284 -4.643 -5.037 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.926 -6.207 -4.268 1.00 0.00 H new ATOM 272 N LYS A 17 -3.021 -6.394 -6.824 1.00 0.00 N ATOM 273 CA LYS A 17 -2.340 -6.518 -8.111 1.00 0.00 C ATOM 274 C LYS A 17 -1.744 -7.889 -8.337 1.00 0.00 C ATOM 275 O LYS A 17 -1.044 -8.120 -9.337 1.00 0.00 O ATOM 276 CB LYS A 17 -1.234 -5.425 -8.202 1.00 0.00 C ATOM 277 CG LYS A 17 0.104 -5.847 -7.548 1.00 0.00 C ATOM 278 CD LYS A 17 1.220 -4.801 -7.632 1.00 0.00 C ATOM 279 CE LYS A 17 2.349 -5.186 -6.667 1.00 0.00 C ATOM 280 NZ LYS A 17 3.439 -5.830 -7.422 1.00 0.00 N ATOM 0 H LYS A 17 -2.474 -5.920 -6.105 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.084 -6.378 -8.895 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.057 -5.184 -9.250 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.593 -4.515 -7.722 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.078 -6.079 -6.499 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.450 -6.765 -8.022 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.602 -4.741 -8.651 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.830 -3.815 -7.379 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.722 -4.300 -6.153 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.972 -5.864 -5.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.206 -6.092 -6.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.078 -6.684 -7.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.804 -5.169 -8.137 1.00 0.00 H new ATOM 294 N GLU A 18 -1.974 -8.816 -7.428 1.00 0.00 N ATOM 295 CA GLU A 18 -1.551 -10.205 -7.604 1.00 0.00 C ATOM 296 C GLU A 18 -1.907 -10.724 -8.976 1.00 0.00 C ATOM 297 O GLU A 18 -1.074 -10.756 -9.894 1.00 0.00 O ATOM 298 CB GLU A 18 -2.205 -11.060 -6.478 1.00 0.00 C ATOM 299 CG GLU A 18 -2.020 -12.610 -6.548 1.00 0.00 C ATOM 300 CD GLU A 18 -3.225 -13.502 -6.236 1.00 0.00 C ATOM 301 OE1 GLU A 18 -4.078 -13.782 -7.067 1.00 0.00 O ATOM 302 OE2 GLU A 18 -3.256 -13.951 -4.951 1.00 0.00 O ATOM 0 H GLU A 18 -2.457 -8.636 -6.548 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.466 -10.270 -7.528 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -1.809 -10.717 -5.522 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.274 -10.849 -6.474 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.674 -12.858 -7.552 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.220 -12.880 -5.859 1.00 0.00 H new ATOM 309 N ASN A 19 -3.141 -11.159 -9.148 1.00 0.00 N ATOM 310 CA ASN A 19 -3.636 -11.581 -10.456 1.00 0.00 C ATOM 311 C ASN A 19 -3.388 -10.515 -11.496 1.00 0.00 C ATOM 312 O ASN A 19 -2.663 -10.713 -12.476 1.00 0.00 O ATOM 313 CB ASN A 19 -5.154 -11.913 -10.359 1.00 0.00 C ATOM 314 CG ASN A 19 -5.527 -13.339 -9.940 1.00 0.00 C ATOM 315 OD1 ASN A 19 -6.365 -13.569 -9.080 1.00 0.00 O ATOM 316 ND2 ASN A 19 -4.927 -14.342 -10.521 1.00 0.00 N ATOM 0 H ASN A 19 -3.827 -11.232 -8.397 1.00 0.00 H new ATOM 0 HA ASN A 19 -3.096 -12.476 -10.764 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -5.608 -11.221 -9.649 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.607 -11.716 -11.330 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -5.160 -15.299 -10.255 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.225 -14.169 -11.241 1.00 0.00 H new ATOM 323 N GLY A 20 -3.995 -9.359 -11.298 1.00 0.00 N ATOM 324 CA GLY A 20 -3.774 -8.210 -12.170 1.00 0.00 C ATOM 325 C GLY A 20 -4.982 -7.950 -13.039 1.00 0.00 C ATOM 326 O GLY A 20 -6.148 -8.322 -12.700 1.00 0.00 O ATOM 327 OXT GLY A 20 -4.761 -7.338 -14.130 1.00 0.00 O ATOM 0 H GLY A 20 -4.651 -9.186 -10.536 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.558 -7.328 -11.567 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.901 -8.388 -12.798 1.00 0.00 H new TER 331 GLY A 20