USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 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+ -152:sc= -0.0147 (180deg=-0.201) USER MOD Single : A 2 LYS NZ :NH3+ 160:sc= -0.503 (180deg=-1.13) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -149:sc= -0.18 (180deg=-0.714) 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 16 GLN : amide:sc= -0.0164 K(o=-0.016,f=-2.8!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0.24) USER MOD Single : A 19 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00713) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.941 7.520 12.996 1.00 0.00 N ATOM 2 CA ALA A 1 -0.391 6.881 13.158 1.00 0.00 C ATOM 3 C ALA A 1 -1.172 6.902 11.848 1.00 0.00 C ATOM 4 O ALA A 1 -1.940 5.985 11.557 1.00 0.00 O ATOM 5 CB ALA A 1 -1.181 7.580 14.254 1.00 0.00 C ATOM 0 H1 ALA A 1 1.610 7.106 13.676 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.288 7.360 12.029 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.859 8.542 13.169 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.235 5.840 13.443 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.155 7.102 14.362 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.636 7.511 15.196 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.319 8.629 13.991 1.00 0.00 H new ATOM 13 N LYS A 2 -0.970 7.954 11.061 1.00 0.00 N ATOM 14 CA LYS A 2 -1.656 8.095 9.781 1.00 0.00 C ATOM 15 C LYS A 2 -0.763 7.644 8.628 1.00 0.00 C ATOM 16 O LYS A 2 -0.930 8.088 7.492 1.00 0.00 O ATOM 17 CB LYS A 2 -2.088 9.546 9.566 1.00 0.00 C ATOM 18 CG LYS A 2 -0.929 10.531 9.561 1.00 0.00 C ATOM 19 CD LYS A 2 -0.641 11.047 8.160 1.00 0.00 C ATOM 20 CE LYS A 2 0.850 11.244 7.934 1.00 0.00 C ATOM 21 NZ LYS A 2 1.616 9.985 8.147 1.00 0.00 N ATOM 0 H LYS A 2 -0.337 8.721 11.287 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.540 7.458 9.802 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.622 9.621 8.619 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.790 9.828 10.351 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.160 11.369 10.218 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.038 10.048 9.962 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.032 10.344 7.425 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.162 11.992 8.005 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.019 11.604 6.919 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.221 12.013 8.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.539 10.055 7.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.761 9.835 9.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.084 9.184 7.752 1.00 0.00 H new ATOM 35 N LYS A 3 0.184 6.760 8.926 1.00 0.00 N ATOM 36 CA LYS A 3 1.099 6.250 7.912 1.00 0.00 C ATOM 37 C LYS A 3 0.901 4.759 7.693 1.00 0.00 C ATOM 38 O LYS A 3 1.728 4.107 7.054 1.00 0.00 O ATOM 39 CB LYS A 3 2.549 6.540 8.302 1.00 0.00 C ATOM 40 CG LYS A 3 2.943 5.966 9.653 1.00 0.00 C ATOM 41 CD LYS A 3 4.362 6.356 10.032 1.00 0.00 C ATOM 42 CE LYS A 3 4.469 7.841 10.341 1.00 0.00 C ATOM 43 NZ LYS A 3 5.855 8.231 10.719 1.00 0.00 N ATOM 0 H LYS A 3 0.337 6.382 9.861 1.00 0.00 H new ATOM 0 HA LYS A 3 0.878 6.763 6.976 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.210 6.133 7.537 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.704 7.619 8.316 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.251 6.321 10.416 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.858 4.880 9.627 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.679 5.779 10.901 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.040 6.103 9.217 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.155 8.417 9.470 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.787 8.093 11.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.886 9.251 10.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.146 7.701 11.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.503 8.014 9.935 1.00 0.00 H new ATOM 57 N VAL A 4 -0.224 4.222 8.171 1.00 0.00 N ATOM 58 CA VAL A 4 -0.526 2.814 7.951 1.00 0.00 C ATOM 59 C VAL A 4 -0.504 2.543 6.453 1.00 0.00 C ATOM 60 O VAL A 4 -0.351 1.408 6.002 1.00 0.00 O ATOM 61 CB VAL A 4 -1.900 2.424 8.528 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.120 0.924 8.421 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.023 2.887 9.973 1.00 0.00 C ATOM 0 H VAL A 4 -0.927 4.734 8.703 1.00 0.00 H new ATOM 0 HA VAL A 4 0.225 2.214 8.465 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.673 2.922 7.943 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.096 0.669 8.834 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.079 0.624 7.374 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.343 0.402 8.978 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.000 2.603 10.364 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.242 2.419 10.573 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.915 3.971 10.018 1.00 0.00 H new ATOM 73 N SER A 5 -0.628 3.633 5.699 1.00 0.00 N ATOM 74 CA SER A 5 -0.597 3.615 4.249 1.00 0.00 C ATOM 75 C SER A 5 0.484 2.679 3.735 1.00 0.00 C ATOM 76 O SER A 5 0.349 2.073 2.675 1.00 0.00 O ATOM 77 CB SER A 5 -0.334 5.034 3.750 1.00 0.00 C ATOM 78 OG SER A 5 -0.650 5.166 2.375 1.00 0.00 O ATOM 0 H SER A 5 -0.755 4.566 6.091 1.00 0.00 H new ATOM 0 HA SER A 5 -1.555 3.253 3.877 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.927 5.741 4.330 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.714 5.289 3.910 1.00 0.00 H new ATOM 0 HG SER A 5 -0.473 6.085 2.085 1.00 0.00 H new ATOM 84 N LYS A 6 1.551 2.569 4.504 1.00 0.00 N ATOM 85 CA LYS A 6 2.666 1.704 4.148 1.00 0.00 C ATOM 86 C LYS A 6 2.199 0.259 4.062 1.00 0.00 C ATOM 87 O LYS A 6 2.448 -0.425 3.069 1.00 0.00 O ATOM 88 CB LYS A 6 3.798 1.839 5.171 1.00 0.00 C ATOM 89 CG LYS A 6 5.107 2.322 4.569 1.00 0.00 C ATOM 90 CD LYS A 6 6.211 2.385 5.611 1.00 0.00 C ATOM 91 CE LYS A 6 7.549 2.741 4.984 1.00 0.00 C ATOM 92 NZ LYS A 6 7.858 1.883 3.808 1.00 0.00 N ATOM 0 H LYS A 6 1.672 3.070 5.384 1.00 0.00 H new ATOM 0 HA LYS A 6 3.047 2.009 3.173 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.489 2.533 5.953 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.962 0.873 5.649 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.406 1.654 3.761 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.964 3.309 4.129 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.955 3.125 6.369 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.290 1.423 6.118 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.539 3.787 4.677 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.338 2.634 5.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.888 1.758 3.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.405 0.955 3.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.498 2.336 2.944 1.00 0.00 H new ATOM 106 N ARG A 7 1.501 -0.195 5.098 1.00 0.00 N ATOM 107 CA ARG A 7 0.983 -1.554 5.114 1.00 0.00 C ATOM 108 C ARG A 7 -0.026 -1.725 3.990 1.00 0.00 C ATOM 109 O ARG A 7 -0.063 -2.758 3.322 1.00 0.00 O ATOM 110 CB ARG A 7 0.330 -1.870 6.459 1.00 0.00 C ATOM 111 CG ARG A 7 1.305 -2.395 7.501 1.00 0.00 C ATOM 112 CD ARG A 7 0.608 -3.285 8.518 1.00 0.00 C ATOM 113 NE ARG A 7 1.373 -4.498 8.797 1.00 0.00 N ATOM 114 CZ ARG A 7 2.470 -4.526 9.550 1.00 0.00 C ATOM 115 NH1 ARG A 7 2.931 -3.412 10.106 1.00 0.00 N ATOM 116 NH2 ARG A 7 3.109 -5.671 9.748 1.00 0.00 N ATOM 0 H ARG A 7 1.284 0.354 5.929 1.00 0.00 H new ATOM 0 HA ARG A 7 1.811 -2.247 4.968 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.148 -0.968 6.842 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.458 -2.608 6.306 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.099 -2.956 7.008 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.778 -1.557 8.013 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.458 -2.730 9.444 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.380 -3.557 8.146 1.00 0.00 H new ATOM 0 HE ARG A 7 1.047 -5.375 8.391 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.444 -2.528 9.957 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.772 -3.440 10.682 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.760 -6.530 9.323 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.950 -5.693 10.325 1.00 0.00 H new ATOM 130 N LEU A 8 -0.828 -0.687 3.771 1.00 0.00 N ATOM 131 CA LEU A 8 -1.818 -0.707 2.709 1.00 0.00 C ATOM 132 C LEU A 8 -1.113 -0.743 1.363 1.00 0.00 C ATOM 133 O LEU A 8 -1.517 -1.470 0.456 1.00 0.00 O ATOM 134 CB LEU A 8 -2.729 0.520 2.797 1.00 0.00 C ATOM 135 CG LEU A 8 -3.994 0.328 3.635 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.734 0.697 5.087 1.00 0.00 C ATOM 137 CD2 LEU A 8 -5.138 1.156 3.069 1.00 0.00 C ATOM 0 H LEU A 8 -0.809 0.175 4.316 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.437 -1.597 2.818 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.157 1.349 3.214 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.021 0.810 1.788 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.278 -0.724 3.595 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.645 0.554 5.668 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.945 0.061 5.488 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.425 1.741 5.148 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.030 1.008 3.677 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.863 2.211 3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.341 0.844 2.045 1.00 0.00 H new ATOM 149 N GLU A 9 -0.039 0.036 1.248 1.00 0.00 N ATOM 150 CA GLU A 9 0.738 0.076 0.020 1.00 0.00 C ATOM 151 C GLU A 9 1.334 -1.297 -0.269 1.00 0.00 C ATOM 152 O GLU A 9 1.572 -1.650 -1.424 1.00 0.00 O ATOM 153 CB GLU A 9 1.850 1.121 0.126 1.00 0.00 C ATOM 154 CG GLU A 9 1.449 2.490 -0.400 1.00 0.00 C ATOM 155 CD GLU A 9 2.208 2.879 -1.654 1.00 0.00 C ATOM 156 OE1 GLU A 9 3.427 2.618 -1.715 1.00 0.00 O ATOM 157 OE2 GLU A 9 1.582 3.446 -2.574 1.00 0.00 O ATOM 0 H GLU A 9 0.308 0.644 1.989 1.00 0.00 H new ATOM 0 HA GLU A 9 0.077 0.354 -0.801 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.150 1.215 1.169 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.722 0.770 -0.426 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.380 2.495 -0.611 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.625 3.238 0.373 1.00 0.00 H new ATOM 164 N LYS A 10 1.563 -2.074 0.789 1.00 0.00 N ATOM 165 CA LYS A 10 2.120 -3.412 0.642 1.00 0.00 C ATOM 166 C LYS A 10 1.101 -4.341 -0.009 1.00 0.00 C ATOM 167 O LYS A 10 1.438 -5.132 -0.890 1.00 0.00 O ATOM 168 CB LYS A 10 2.544 -3.965 2.006 1.00 0.00 C ATOM 169 CG LYS A 10 4.040 -4.211 2.123 1.00 0.00 C ATOM 170 CD LYS A 10 4.338 -5.616 2.623 1.00 0.00 C ATOM 171 CE LYS A 10 5.814 -5.953 2.489 1.00 0.00 C ATOM 172 NZ LYS A 10 6.188 -7.141 3.305 1.00 0.00 N ATOM 0 H LYS A 10 1.371 -1.799 1.752 1.00 0.00 H new ATOM 0 HA LYS A 10 2.999 -3.353 0.001 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.237 -3.266 2.784 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.015 -4.900 2.191 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.511 -4.062 1.151 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.477 -3.481 2.804 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.037 -5.703 3.667 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.746 -6.337 2.059 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.049 -6.143 1.442 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.412 -5.096 2.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.202 -7.338 3.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.987 -6.951 4.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.636 -7.965 2.992 1.00 0.00 H new ATOM 186 N LEU A 11 -0.150 -4.234 0.429 1.00 0.00 N ATOM 187 CA LEU A 11 -1.223 -5.057 -0.113 1.00 0.00 C ATOM 188 C LEU A 11 -1.553 -4.642 -1.543 1.00 0.00 C ATOM 189 O LEU A 11 -1.956 -5.466 -2.363 1.00 0.00 O ATOM 190 CB LEU A 11 -2.472 -4.949 0.764 1.00 0.00 C ATOM 191 CG LEU A 11 -3.343 -6.206 0.806 1.00 0.00 C ATOM 192 CD1 LEU A 11 -2.630 -7.323 1.552 1.00 0.00 C ATOM 193 CD2 LEU A 11 -4.685 -5.901 1.455 1.00 0.00 C ATOM 0 H LEU A 11 -0.444 -3.585 1.158 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.885 -6.093 -0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.164 -4.705 1.781 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.078 -4.117 0.406 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.523 -6.537 -0.217 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.264 -8.209 1.572 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.693 -7.558 1.046 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.421 -7.003 2.573 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.293 -6.806 1.477 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.525 -5.547 2.473 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.201 -5.132 0.880 1.00 0.00 H new ATOM 205 N PHE A 12 -1.381 -3.355 -1.834 1.00 0.00 N ATOM 206 CA PHE A 12 -1.661 -2.826 -3.164 1.00 0.00 C ATOM 207 C PHE A 12 -0.675 -3.375 -4.191 1.00 0.00 C ATOM 208 O PHE A 12 -0.994 -3.484 -5.374 1.00 0.00 O ATOM 209 CB PHE A 12 -1.601 -1.297 -3.149 1.00 0.00 C ATOM 210 CG PHE A 12 -2.641 -0.645 -4.016 1.00 0.00 C ATOM 211 CD1 PHE A 12 -2.565 -0.734 -5.397 1.00 0.00 C ATOM 212 CD2 PHE A 12 -3.695 0.054 -3.449 1.00 0.00 C ATOM 213 CE1 PHE A 12 -3.521 -0.136 -6.196 1.00 0.00 C ATOM 214 CE2 PHE A 12 -4.653 0.654 -4.244 1.00 0.00 C ATOM 215 CZ PHE A 12 -4.566 0.559 -5.619 1.00 0.00 C ATOM 0 H PHE A 12 -1.049 -2.660 -1.166 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.665 -3.142 -3.448 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.723 -0.947 -2.124 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.613 -0.977 -3.479 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.750 -1.276 -5.854 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.768 0.131 -2.374 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.451 -0.212 -7.271 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.469 1.197 -3.790 1.00 0.00 H new ATOM 0 HZ PHE A 12 -5.314 1.027 -6.242 1.00 0.00 H new ATOM 225 N SER A 13 0.525 -3.719 -3.732 1.00 0.00 N ATOM 226 CA SER A 13 1.556 -4.255 -4.613 1.00 0.00 C ATOM 227 C SER A 13 1.063 -5.508 -5.332 1.00 0.00 C ATOM 228 O SER A 13 1.454 -5.778 -6.468 1.00 0.00 O ATOM 229 CB SER A 13 2.823 -4.575 -3.817 1.00 0.00 C ATOM 230 OG SER A 13 3.715 -3.474 -3.812 1.00 0.00 O ATOM 0 H SER A 13 0.807 -3.636 -2.755 1.00 0.00 H new ATOM 0 HA SER A 13 1.787 -3.497 -5.361 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.556 -4.835 -2.793 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.317 -5.445 -4.249 1.00 0.00 H new ATOM 0 HG SER A 13 4.515 -3.704 -3.295 1.00 0.00 H new ATOM 236 N LYS A 14 0.202 -6.267 -4.663 1.00 0.00 N ATOM 237 CA LYS A 14 -0.346 -7.489 -5.240 1.00 0.00 C ATOM 238 C LYS A 14 -1.288 -7.168 -6.396 1.00 0.00 C ATOM 239 O LYS A 14 -1.410 -7.943 -7.344 1.00 0.00 O ATOM 240 CB LYS A 14 -1.086 -8.295 -4.169 1.00 0.00 C ATOM 241 CG LYS A 14 -0.327 -9.525 -3.701 1.00 0.00 C ATOM 242 CD LYS A 14 0.877 -9.147 -2.853 1.00 0.00 C ATOM 243 CE LYS A 14 1.275 -10.276 -1.916 1.00 0.00 C ATOM 244 NZ LYS A 14 2.754 -10.420 -1.818 1.00 0.00 N ATOM 0 H LYS A 14 -0.131 -6.058 -3.722 1.00 0.00 H new ATOM 0 HA LYS A 14 0.482 -8.085 -5.625 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.281 -7.651 -3.312 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.054 -8.604 -4.563 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.993 -10.167 -3.124 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.002 -10.102 -4.565 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.717 -8.898 -3.502 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.648 -8.254 -2.272 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.862 -10.088 -0.925 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.842 -11.211 -2.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.985 -11.200 -1.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.146 -10.624 -2.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.166 -9.536 -1.456 1.00 0.00 H new ATOM 258 N ILE A 15 -1.951 -6.020 -6.309 1.00 0.00 N ATOM 259 CA ILE A 15 -2.882 -5.593 -7.347 1.00 0.00 C ATOM 260 C ILE A 15 -2.146 -4.953 -8.521 1.00 0.00 C ATOM 261 O ILE A 15 -2.652 -4.932 -9.643 1.00 0.00 O ATOM 262 CB ILE A 15 -3.917 -4.592 -6.797 1.00 0.00 C ATOM 263 CG1 ILE A 15 -4.481 -5.086 -5.463 1.00 0.00 C ATOM 264 CG2 ILE A 15 -5.037 -4.381 -7.805 1.00 0.00 C ATOM 265 CD1 ILE A 15 -5.397 -4.089 -4.787 1.00 0.00 C ATOM 0 H ILE A 15 -1.861 -5.368 -5.530 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.400 -6.488 -7.692 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.420 -3.637 -6.628 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.028 -6.014 -5.630 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.654 -5.320 -4.793 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.760 -3.672 -7.402 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.622 -3.988 -8.733 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.533 -5.332 -8.003 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.759 -4.506 -3.847 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.849 -3.168 -4.588 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.244 -3.873 -5.438 1.00 0.00 H new ATOM 277 N GLN A 16 -0.949 -4.430 -8.252 1.00 0.00 N ATOM 278 CA GLN A 16 -0.130 -3.784 -9.279 1.00 0.00 C ATOM 279 C GLN A 16 -0.966 -2.860 -10.164 1.00 0.00 C ATOM 280 O GLN A 16 -0.702 -2.723 -11.359 1.00 0.00 O ATOM 281 CB GLN A 16 0.596 -4.837 -10.131 1.00 0.00 C ATOM 282 CG GLN A 16 -0.257 -5.461 -11.230 1.00 0.00 C ATOM 283 CD GLN A 16 -0.448 -6.954 -11.046 1.00 0.00 C ATOM 284 OE1 GLN A 16 -0.928 -7.407 -10.007 1.00 0.00 O ATOM 285 NE2 GLN A 16 -0.072 -7.727 -12.058 1.00 0.00 N ATOM 0 H GLN A 16 -0.523 -4.441 -7.325 1.00 0.00 H new ATOM 0 HA GLN A 16 0.615 -3.171 -8.772 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.472 -4.376 -10.587 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.958 -5.629 -9.476 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -1.232 -4.974 -11.248 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.211 -5.275 -12.197 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.321 -7.308 -12.901 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.176 -8.740 -11.993 1.00 0.00 H new ATOM 294 N ASN A 17 -1.974 -2.232 -9.570 1.00 0.00 N ATOM 295 CA ASN A 17 -2.849 -1.325 -10.303 1.00 0.00 C ATOM 296 C ASN A 17 -2.370 0.123 -10.195 1.00 0.00 C ATOM 297 O ASN A 17 -2.957 1.023 -10.795 1.00 0.00 O ATOM 298 CB ASN A 17 -4.283 -1.438 -9.780 1.00 0.00 C ATOM 299 CG ASN A 17 -5.307 -1.459 -10.898 1.00 0.00 C ATOM 300 OD1 ASN A 17 -5.415 -0.511 -11.675 1.00 0.00 O ATOM 301 ND2 ASN A 17 -6.066 -2.546 -10.983 1.00 0.00 N ATOM 0 H ASN A 17 -2.206 -2.334 -8.582 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.822 -1.613 -11.354 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.379 -2.347 -9.186 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.492 -0.599 -9.116 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.773 -2.618 -11.715 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.942 -3.308 -10.317 1.00 0.00 H new ATOM 308 N ASP A 18 -1.305 0.344 -9.427 1.00 0.00 N ATOM 309 CA ASP A 18 -0.761 1.685 -9.247 1.00 0.00 C ATOM 310 C ASP A 18 0.384 1.953 -10.221 1.00 0.00 C ATOM 311 O ASP A 18 1.295 2.725 -9.922 1.00 0.00 O ATOM 312 CB ASP A 18 -0.273 1.870 -7.809 1.00 0.00 C ATOM 313 CG ASP A 18 -0.543 3.267 -7.282 1.00 0.00 C ATOM 314 OD1 ASP A 18 -0.662 4.199 -8.105 1.00 0.00 O ATOM 315 OD2 ASP A 18 -0.635 3.428 -6.047 1.00 0.00 O ATOM 0 H ASP A 18 -0.804 -0.387 -8.922 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.559 2.399 -9.452 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.764 1.140 -7.165 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.797 1.667 -7.762 1.00 0.00 H new ATOM 320 N LYS A 19 0.332 1.316 -11.387 1.00 0.00 N ATOM 321 CA LYS A 19 1.368 1.494 -12.398 1.00 0.00 C ATOM 322 C LYS A 19 0.963 2.562 -13.410 1.00 0.00 C ATOM 323 O LYS A 19 1.102 2.375 -14.619 1.00 0.00 O ATOM 324 CB LYS A 19 1.646 0.170 -13.115 1.00 0.00 C ATOM 325 CG LYS A 19 2.717 -0.673 -12.441 1.00 0.00 C ATOM 326 CD LYS A 19 4.116 -0.203 -12.814 1.00 0.00 C ATOM 327 CE LYS A 19 5.007 -0.072 -11.589 1.00 0.00 C ATOM 328 NZ LYS A 19 4.680 1.140 -10.789 1.00 0.00 N ATOM 0 H LYS A 19 -0.414 0.674 -11.654 1.00 0.00 H new ATOM 0 HA LYS A 19 2.278 1.823 -11.896 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.722 -0.406 -13.168 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.951 0.379 -14.140 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.592 -0.624 -11.359 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.594 -1.717 -12.729 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.562 -0.908 -13.516 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.054 0.758 -13.324 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.898 -0.959 -10.965 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.050 -0.029 -11.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.332 1.210 -9.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.776 1.986 -11.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.703 1.072 -10.439 1.00 0.00 H new HETATM 342 N NH2 A 20 0.461 3.686 -12.910 1.00 0.00 N TER 345 NH2 A 20