USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 183 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+ -121:sc= 0.0775 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -3.8! C(o=-3.8!,f=-7.9!) USER MOD Single : A 15 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0611) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.086 -9.844 7.258 1.00 0.00 N ATOM 2 CA ALA A 1 -12.243 -8.758 6.256 1.00 0.00 C ATOM 3 C ALA A 1 -10.923 -8.478 5.544 1.00 0.00 C ATOM 4 O ALA A 1 -9.867 -8.949 5.965 1.00 0.00 O ATOM 5 CB ALA A 1 -12.760 -7.494 6.925 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.733 -10.625 7.028 1.00 0.00 H new ATOM 0 H2 ALA A 1 -11.106 -10.191 7.243 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.309 -9.477 8.205 1.00 0.00 H new ATOM 0 HA ALA A 1 -12.969 -9.085 5.511 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.870 -6.707 6.179 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -13.727 -7.696 7.386 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -12.054 -7.172 7.690 1.00 0.00 H new ATOM 13 N ARG A 2 -10.993 -7.710 4.463 1.00 0.00 N ATOM 14 CA ARG A 2 -9.804 -7.366 3.691 1.00 0.00 C ATOM 15 C ARG A 2 -9.717 -5.859 3.467 1.00 0.00 C ATOM 16 O ARG A 2 -9.189 -5.402 2.454 1.00 0.00 O ATOM 17 CB ARG A 2 -9.816 -8.092 2.345 1.00 0.00 C ATOM 18 CG ARG A 2 -8.472 -8.075 1.633 1.00 0.00 C ATOM 19 CD ARG A 2 -7.847 -9.460 1.584 1.00 0.00 C ATOM 20 NE ARG A 2 -7.013 -9.727 2.753 1.00 0.00 N ATOM 21 CZ ARG A 2 -6.611 -10.944 3.116 1.00 0.00 C ATOM 22 NH1 ARG A 2 -6.965 -12.006 2.403 1.00 0.00 N ATOM 23 NH2 ARG A 2 -5.855 -11.098 4.193 1.00 0.00 N ATOM 0 H ARG A 2 -11.860 -7.314 4.101 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.929 -7.682 4.259 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -10.122 -9.126 2.502 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -10.565 -7.633 1.700 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.602 -7.698 0.619 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.797 -7.389 2.145 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.635 -10.211 1.522 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.245 -9.554 0.680 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.721 -8.935 3.325 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.547 -11.892 1.573 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.655 -12.936 2.685 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.581 -10.285 4.744 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.547 -12.030 4.471 1.00 0.00 H new ATOM 37 N LEU A 3 -10.238 -5.093 4.421 1.00 0.00 N ATOM 38 CA LEU A 3 -10.217 -3.638 4.327 1.00 0.00 C ATOM 39 C LEU A 3 -8.893 -3.079 4.834 1.00 0.00 C ATOM 40 O LEU A 3 -8.229 -2.305 4.145 1.00 0.00 O ATOM 41 CB LEU A 3 -11.376 -3.038 5.125 1.00 0.00 C ATOM 42 CG LEU A 3 -12.756 -3.199 4.484 1.00 0.00 C ATOM 43 CD1 LEU A 3 -12.848 -2.380 3.206 1.00 0.00 C ATOM 44 CD2 LEU A 3 -13.043 -4.666 4.202 1.00 0.00 C ATOM 0 H LEU A 3 -10.679 -5.455 5.266 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.327 -3.365 3.277 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.395 -3.500 6.112 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.183 -1.976 5.274 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.507 -2.830 5.182 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.836 -2.506 2.763 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.685 -1.327 3.436 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.089 -2.719 2.501 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.028 -4.763 3.746 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.288 -5.060 3.522 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.018 -5.228 5.136 1.00 0.00 H new ATOM 56 N ASP A 4 -8.511 -3.480 6.043 1.00 0.00 N ATOM 57 CA ASP A 4 -7.263 -3.020 6.641 1.00 0.00 C ATOM 58 C ASP A 4 -6.073 -3.395 5.764 1.00 0.00 C ATOM 59 O ASP A 4 -5.065 -2.688 5.732 1.00 0.00 O ATOM 60 CB ASP A 4 -7.090 -3.618 8.038 1.00 0.00 C ATOM 61 CG ASP A 4 -8.080 -3.051 9.036 1.00 0.00 C ATOM 62 OD1 ASP A 4 -9.301 -3.166 8.795 1.00 0.00 O ATOM 63 OD2 ASP A 4 -7.635 -2.490 10.059 1.00 0.00 O ATOM 0 H ASP A 4 -9.047 -4.122 6.627 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.306 -1.934 6.723 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.211 -4.700 7.985 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.076 -3.428 8.389 1.00 0.00 H new ATOM 68 N VAL A 5 -6.196 -4.513 5.056 1.00 0.00 N ATOM 69 CA VAL A 5 -5.132 -4.982 4.177 1.00 0.00 C ATOM 70 C VAL A 5 -5.086 -4.169 2.890 1.00 0.00 C ATOM 71 O VAL A 5 -4.011 -3.791 2.422 1.00 0.00 O ATOM 72 CB VAL A 5 -5.309 -6.471 3.826 1.00 0.00 C ATOM 73 CG1 VAL A 5 -4.100 -6.989 3.063 1.00 0.00 C ATOM 74 CG2 VAL A 5 -5.544 -7.288 5.087 1.00 0.00 C ATOM 0 H VAL A 5 -7.022 -5.111 5.074 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.194 -4.854 4.718 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.183 -6.574 3.183 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.244 -8.043 2.824 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.981 -6.421 2.140 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.206 -6.875 3.677 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.667 -8.338 4.822 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.690 -7.180 5.755 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.444 -6.932 5.589 1.00 0.00 H new ATOM 84 N ALA A 6 -6.257 -3.896 2.323 1.00 0.00 N ATOM 85 CA ALA A 6 -6.345 -3.122 1.091 1.00 0.00 C ATOM 86 C ALA A 6 -5.720 -1.744 1.272 1.00 0.00 C ATOM 87 O ALA A 6 -5.121 -1.195 0.346 1.00 0.00 O ATOM 88 CB ALA A 6 -7.795 -2.994 0.649 1.00 0.00 C ATOM 0 H ALA A 6 -7.156 -4.199 2.697 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.789 -3.649 0.315 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.845 -2.414 -0.272 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.211 -3.986 0.476 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.369 -2.490 1.427 1.00 0.00 H new ATOM 94 N SER A 7 -5.858 -1.191 2.473 1.00 0.00 N ATOM 95 CA SER A 7 -5.301 0.120 2.778 1.00 0.00 C ATOM 96 C SER A 7 -3.806 0.016 3.051 1.00 0.00 C ATOM 97 O SER A 7 -3.033 0.897 2.677 1.00 0.00 O ATOM 98 CB SER A 7 -6.012 0.734 3.985 1.00 0.00 C ATOM 99 OG SER A 7 -7.353 1.070 3.671 1.00 0.00 O ATOM 0 H SER A 7 -6.351 -1.631 3.250 1.00 0.00 H new ATOM 0 HA SER A 7 -5.454 0.766 1.913 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.996 0.030 4.817 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.477 1.626 4.311 1.00 0.00 H new ATOM 0 HG SER A 7 -7.786 1.459 4.459 1.00 0.00 H new ATOM 105 N GLU A 8 -3.404 -1.073 3.700 1.00 0.00 N ATOM 106 CA GLU A 8 -1.999 -1.295 4.017 1.00 0.00 C ATOM 107 C GLU A 8 -1.194 -1.516 2.741 1.00 0.00 C ATOM 108 O GLU A 8 -0.069 -1.035 2.613 1.00 0.00 O ATOM 109 CB GLU A 8 -1.848 -2.500 4.948 1.00 0.00 C ATOM 110 CG GLU A 8 -0.403 -2.829 5.288 1.00 0.00 C ATOM 111 CD GLU A 8 -0.277 -4.064 6.158 1.00 0.00 C ATOM 112 OE1 GLU A 8 -0.911 -4.101 7.233 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.459 -4.993 5.765 1.00 0.00 O ATOM 0 H GLU A 8 -4.031 -1.813 4.016 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.616 -0.409 4.523 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.395 -2.306 5.871 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.310 -3.370 4.481 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.158 -2.980 4.366 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.048 -1.980 5.801 1.00 0.00 H new ATOM 120 N PHE A 9 -1.782 -2.246 1.799 1.00 0.00 N ATOM 121 CA PHE A 9 -1.125 -2.529 0.530 1.00 0.00 C ATOM 122 C PHE A 9 -0.935 -1.249 -0.277 1.00 0.00 C ATOM 123 O PHE A 9 0.015 -1.126 -1.050 1.00 0.00 O ATOM 124 CB PHE A 9 -1.940 -3.541 -0.279 1.00 0.00 C ATOM 125 CG PHE A 9 -1.539 -4.967 -0.035 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.389 -5.447 1.257 1.00 0.00 C ATOM 127 CD2 PHE A 9 -1.314 -5.829 -1.096 1.00 0.00 C ATOM 128 CE1 PHE A 9 -1.021 -6.759 1.485 1.00 0.00 C ATOM 129 CE2 PHE A 9 -0.946 -7.142 -0.875 1.00 0.00 C ATOM 130 CZ PHE A 9 -0.799 -7.608 0.417 1.00 0.00 C ATOM 0 H PHE A 9 -2.713 -2.652 1.891 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.144 -2.954 0.743 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.996 -3.422 -0.036 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.831 -3.318 -1.340 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.562 -4.788 2.095 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.428 -5.470 -2.108 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.907 -7.121 2.496 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.773 -7.803 -1.711 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.511 -8.634 0.592 1.00 0.00 H new ATOM 140 N ARG A 10 -1.844 -0.298 -0.087 1.00 0.00 N ATOM 141 CA ARG A 10 -1.773 0.975 -0.794 1.00 0.00 C ATOM 142 C ARG A 10 -0.639 1.831 -0.245 1.00 0.00 C ATOM 143 O ARG A 10 0.038 2.538 -0.992 1.00 0.00 O ATOM 144 CB ARG A 10 -3.101 1.724 -0.675 1.00 0.00 C ATOM 145 CG ARG A 10 -3.116 3.057 -1.406 1.00 0.00 C ATOM 146 CD ARG A 10 -2.983 4.225 -0.441 1.00 0.00 C ATOM 147 NE ARG A 10 -4.219 4.469 0.298 1.00 0.00 N ATOM 148 CZ ARG A 10 -4.281 5.172 1.427 1.00 0.00 C ATOM 149 NH1 ARG A 10 -3.181 5.701 1.949 1.00 0.00 N ATOM 150 NH2 ARG A 10 -5.446 5.346 2.035 1.00 0.00 N ATOM 0 H ARG A 10 -2.637 -0.385 0.549 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.576 0.771 -1.847 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.900 1.095 -1.068 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.319 1.895 0.379 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.300 3.086 -2.128 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.044 3.153 -1.969 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.174 4.024 0.262 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.709 5.123 -0.995 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.085 4.078 -0.072 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.282 5.570 1.485 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.235 6.239 2.814 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.294 4.941 1.638 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.494 5.884 2.900 1.00 0.00 H new ATOM 164 N LYS A 11 -0.434 1.759 1.066 1.00 0.00 N ATOM 165 CA LYS A 11 0.622 2.523 1.718 1.00 0.00 C ATOM 166 C LYS A 11 1.996 1.979 1.338 1.00 0.00 C ATOM 167 O LYS A 11 2.971 2.726 1.263 1.00 0.00 O ATOM 168 CB LYS A 11 0.443 2.483 3.239 1.00 0.00 C ATOM 169 CG LYS A 11 0.383 3.860 3.879 1.00 0.00 C ATOM 170 CD LYS A 11 0.512 3.779 5.391 1.00 0.00 C ATOM 171 CE LYS A 11 -0.845 3.854 6.072 1.00 0.00 C ATOM 172 NZ LYS A 11 -1.334 2.509 6.485 1.00 0.00 N ATOM 0 H LYS A 11 -0.986 1.179 1.698 1.00 0.00 H new ATOM 0 HA LYS A 11 0.555 3.557 1.380 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.473 1.941 3.475 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.267 1.922 3.679 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.182 4.484 3.478 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.559 4.342 3.619 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.007 2.847 5.665 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.144 4.592 5.747 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.777 4.500 6.947 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.567 4.310 5.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.262 2.603 6.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.424 1.900 5.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.658 2.084 7.152 1.00 0.00 H new ATOM 186 N LYS A 12 2.063 0.674 1.095 1.00 0.00 N ATOM 187 CA LYS A 12 3.316 0.030 0.719 1.00 0.00 C ATOM 188 C LYS A 12 3.675 0.346 -0.729 1.00 0.00 C ATOM 189 O LYS A 12 4.850 0.381 -1.094 1.00 0.00 O ATOM 190 CB LYS A 12 3.213 -1.484 0.915 1.00 0.00 C ATOM 191 CG LYS A 12 2.924 -1.894 2.349 1.00 0.00 C ATOM 192 CD LYS A 12 4.169 -1.805 3.215 1.00 0.00 C ATOM 193 CE LYS A 12 3.843 -2.030 4.683 1.00 0.00 C ATOM 194 NZ LYS A 12 5.058 -2.361 5.478 1.00 0.00 N ATOM 0 H LYS A 12 1.264 0.042 1.152 1.00 0.00 H new ATOM 0 HA LYS A 12 4.105 0.419 1.362 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.426 -1.873 0.269 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.146 -1.948 0.594 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.146 -1.253 2.762 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.539 -2.914 2.367 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.897 -2.546 2.885 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.632 -0.826 3.090 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.374 -1.135 5.092 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.118 -2.839 4.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.793 -2.507 6.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.491 -3.229 5.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.740 -1.578 5.413 1.00 0.00 H new ATOM 208 N TRP A 13 2.655 0.573 -1.551 1.00 0.00 N ATOM 209 CA TRP A 13 2.863 0.884 -2.960 1.00 0.00 C ATOM 210 C TRP A 13 2.911 2.392 -3.183 1.00 0.00 C ATOM 211 O TRP A 13 3.603 2.874 -4.081 1.00 0.00 O ATOM 212 CB TRP A 13 1.751 0.267 -3.809 1.00 0.00 C ATOM 213 CG TRP A 13 1.861 -1.222 -3.937 1.00 0.00 C ATOM 214 CD1 TRP A 13 0.882 -2.141 -3.689 1.00 0.00 C ATOM 215 CD2 TRP A 13 3.016 -1.965 -4.343 1.00 0.00 C ATOM 216 NE1 TRP A 13 1.357 -3.410 -3.917 1.00 0.00 N ATOM 217 CE2 TRP A 13 2.665 -3.328 -4.319 1.00 0.00 C ATOM 218 CE3 TRP A 13 4.313 -1.610 -4.726 1.00 0.00 C ATOM 219 CZ2 TRP A 13 3.564 -4.335 -4.663 1.00 0.00 C ATOM 220 CZ3 TRP A 13 5.204 -2.611 -5.067 1.00 0.00 C ATOM 221 CH2 TRP A 13 4.826 -3.959 -5.033 1.00 0.00 C ATOM 0 H TRP A 13 1.676 0.547 -1.265 1.00 0.00 H new ATOM 0 HA TRP A 13 3.820 0.459 -3.263 1.00 0.00 H new ATOM 0 HB2 TRP A 13 0.786 0.517 -3.368 1.00 0.00 H new ATOM 0 HB3 TRP A 13 1.772 0.713 -4.803 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -0.120 -1.905 -3.361 1.00 0.00 H new ATOM 0 HE1 TRP A 13 0.824 -4.272 -3.805 1.00 0.00 H new ATOM 0 HE3 TRP A 13 4.613 -0.573 -4.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 3.275 -5.375 -4.638 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.209 -2.349 -5.365 1.00 0.00 H new ATOM 0 HH2 TRP A 13 5.546 -4.717 -5.304 1.00 0.00 H new ATOM 232 N ASN A 14 2.172 3.132 -2.362 1.00 0.00 N ATOM 233 CA ASN A 14 2.132 4.586 -2.472 1.00 0.00 C ATOM 234 C ASN A 14 3.530 5.182 -2.323 1.00 0.00 C ATOM 235 O ASN A 14 3.948 6.014 -3.127 1.00 0.00 O ATOM 236 CB ASN A 14 1.200 5.175 -1.411 1.00 0.00 C ATOM 237 CG ASN A 14 1.022 6.672 -1.564 1.00 0.00 C ATOM 238 OD1 ASN A 14 1.967 7.392 -1.890 1.00 0.00 O ATOM 239 ND2 ASN A 14 -0.195 7.151 -1.329 1.00 0.00 N ATOM 0 H ASN A 14 1.594 2.749 -1.614 1.00 0.00 H new ATOM 0 HA ASN A 14 1.751 4.839 -3.461 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.227 4.688 -1.475 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.600 4.959 -0.420 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.375 8.151 -1.416 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.949 6.519 -1.061 1.00 0.00 H new ATOM 246 N LYS A 15 4.246 4.747 -1.291 1.00 0.00 N ATOM 247 CA LYS A 15 5.597 5.237 -1.037 1.00 0.00 C ATOM 248 C LYS A 15 6.504 4.973 -2.234 1.00 0.00 C ATOM 249 O LYS A 15 7.434 5.734 -2.500 1.00 0.00 O ATOM 250 CB LYS A 15 6.176 4.572 0.213 1.00 0.00 C ATOM 251 CG LYS A 15 5.542 5.054 1.507 1.00 0.00 C ATOM 252 CD LYS A 15 6.372 6.148 2.163 1.00 0.00 C ATOM 253 CE LYS A 15 6.574 5.882 3.646 1.00 0.00 C ATOM 254 NZ LYS A 15 5.280 5.817 4.380 1.00 0.00 N ATOM 0 H LYS A 15 3.914 4.057 -0.617 1.00 0.00 H new ATOM 0 HA LYS A 15 5.543 6.314 -0.875 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.045 3.493 0.134 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.249 4.761 0.251 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.539 5.430 1.304 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.435 4.215 2.195 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.341 6.216 1.669 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.878 7.110 2.029 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.113 4.943 3.776 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.195 6.668 4.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.460 5.839 5.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.689 6.631 4.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.785 4.936 4.134 1.00 0.00 H new ATOM 268 N TRP A 16 6.225 3.892 -2.954 1.00 0.00 N ATOM 269 CA TRP A 16 7.016 3.529 -4.125 1.00 0.00 C ATOM 270 C TRP A 16 6.823 4.548 -5.242 1.00 0.00 C ATOM 271 O TRP A 16 7.771 4.902 -5.944 1.00 0.00 O ATOM 272 CB TRP A 16 6.629 2.132 -4.615 1.00 0.00 C ATOM 273 CG TRP A 16 7.596 1.065 -4.196 1.00 0.00 C ATOM 274 CD1 TRP A 16 7.891 -0.083 -4.874 1.00 0.00 C ATOM 275 CD2 TRP A 16 8.391 1.045 -3.005 1.00 0.00 C ATOM 276 NE1 TRP A 16 8.823 -0.816 -4.177 1.00 0.00 N ATOM 277 CE2 TRP A 16 9.145 -0.144 -3.027 1.00 0.00 C ATOM 278 CE3 TRP A 16 8.541 1.916 -1.923 1.00 0.00 C ATOM 279 CZ2 TRP A 16 10.033 -0.482 -2.009 1.00 0.00 C ATOM 280 CZ3 TRP A 16 9.423 1.580 -0.913 1.00 0.00 C ATOM 281 CH2 TRP A 16 10.159 0.390 -0.963 1.00 0.00 C ATOM 0 H TRP A 16 5.458 3.252 -2.748 1.00 0.00 H new ATOM 0 HA TRP A 16 8.068 3.524 -3.839 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.638 1.883 -4.235 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.560 2.143 -5.703 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.456 -0.373 -5.819 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.211 -1.713 -4.468 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.977 2.836 -1.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 10.602 -1.400 -2.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 9.546 2.246 -0.072 1.00 0.00 H new ATOM 0 HH2 TRP A 16 10.841 0.156 -0.159 1.00 0.00 H new ATOM 292 N ALA A 17 5.590 5.019 -5.402 1.00 0.00 N ATOM 293 CA ALA A 17 5.276 6.000 -6.432 1.00 0.00 C ATOM 294 C ALA A 17 5.993 7.317 -6.165 1.00 0.00 C ATOM 295 O ALA A 17 6.393 8.018 -7.095 1.00 0.00 O ATOM 296 CB ALA A 17 3.772 6.221 -6.512 1.00 0.00 C ATOM 0 H ALA A 17 4.793 4.737 -4.831 1.00 0.00 H new ATOM 0 HA ALA A 17 5.624 5.612 -7.389 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.553 6.957 -7.286 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.278 5.280 -6.755 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.406 6.585 -5.552 1.00 0.00 H new ATOM 302 N LEU A 18 6.164 7.642 -4.889 1.00 0.00 N ATOM 303 CA LEU A 18 6.847 8.872 -4.503 1.00 0.00 C ATOM 304 C LEU A 18 8.333 8.757 -4.809 1.00 0.00 C ATOM 305 O LEU A 18 8.945 9.683 -5.341 1.00 0.00 O ATOM 306 CB LEU A 18 6.645 9.167 -3.012 1.00 0.00 C ATOM 307 CG LEU A 18 5.361 8.607 -2.399 1.00 0.00 C ATOM 308 CD1 LEU A 18 5.203 9.084 -0.964 1.00 0.00 C ATOM 309 CD2 LEU A 18 4.152 9.007 -3.232 1.00 0.00 C ATOM 0 H LEU A 18 5.841 7.074 -4.106 1.00 0.00 H new ATOM 0 HA LEU A 18 6.420 9.695 -5.077 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.495 8.765 -2.461 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.654 10.247 -2.869 1.00 0.00 H new ATOM 0 HG LEU A 18 5.429 7.519 -2.394 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.284 8.676 -0.544 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.054 8.746 -0.372 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.158 10.173 -0.945 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.248 8.599 -2.780 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.080 10.094 -3.270 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.261 8.615 -4.243 1.00 0.00 H new ATOM 321 N SER A 19 8.902 7.606 -4.473 1.00 0.00 N ATOM 322 CA SER A 19 10.316 7.351 -4.714 1.00 0.00 C ATOM 323 C SER A 19 10.616 7.332 -6.210 1.00 0.00 C ATOM 324 O SER A 19 11.730 7.640 -6.633 1.00 0.00 O ATOM 325 CB SER A 19 10.730 6.021 -4.081 1.00 0.00 C ATOM 326 OG SER A 19 12.007 6.121 -3.472 1.00 0.00 O ATOM 0 H SER A 19 8.404 6.833 -4.032 1.00 0.00 H new ATOM 0 HA SER A 19 10.890 8.157 -4.256 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.991 5.723 -3.337 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.747 5.242 -4.843 1.00 0.00 H new ATOM 0 HG SER A 19 12.248 5.259 -3.073 1.00 0.00 H new ATOM 332 N ARG A 20 9.614 6.969 -7.008 1.00 0.00 N ATOM 333 CA ARG A 20 9.773 6.912 -8.457 1.00 0.00 C ATOM 334 C ARG A 20 10.216 8.262 -9.011 1.00 0.00 C ATOM 335 O ARG A 20 9.640 9.301 -8.683 1.00 0.00 O ATOM 336 CB ARG A 20 8.461 6.484 -9.118 1.00 0.00 C ATOM 337 CG ARG A 20 8.584 6.247 -10.615 1.00 0.00 C ATOM 338 CD ARG A 20 8.681 4.765 -10.943 1.00 0.00 C ATOM 339 NE ARG A 20 7.365 4.161 -11.148 1.00 0.00 N ATOM 340 CZ ARG A 20 6.716 3.449 -10.227 1.00 0.00 C ATOM 341 NH1 ARG A 20 7.250 3.244 -9.028 1.00 0.00 N ATOM 342 NH2 ARG A 20 5.524 2.941 -10.506 1.00 0.00 N ATOM 0 H ARG A 20 8.685 6.711 -6.675 1.00 0.00 H new ATOM 0 HA ARG A 20 10.545 6.176 -8.683 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.105 5.571 -8.642 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.707 7.251 -8.940 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.721 6.677 -11.124 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.467 6.762 -10.994 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.285 4.631 -11.841 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.195 4.247 -10.133 1.00 0.00 H new ATOM 0 HE ARG A 20 6.915 4.293 -12.054 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.166 3.633 -8.804 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.744 2.697 -8.331 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.106 3.095 -11.423 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.025 2.396 -9.803 1.00 0.00 H new HETATM 356 N NH2 A 21 11.243 8.245 -9.852 1.00 0.00 N TER 359 NH2 A 21