USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 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+ 180:sc= 0 (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 11 SER OG : rot -48:sc= 1.23 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -174:sc= -0.124 (180deg=-0.205) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.933 6.423 9.911 1.00 0.00 N ATOM 2 CA ALA A 1 -10.522 6.784 9.621 1.00 0.00 C ATOM 3 C ALA A 1 -10.223 6.675 8.130 1.00 0.00 C ATOM 4 O ALA A 1 -10.461 5.636 7.514 1.00 0.00 O ATOM 5 CB ALA A 1 -9.576 5.894 10.414 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.110 6.506 10.933 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.569 7.066 9.397 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.110 5.444 9.607 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.369 7.820 9.922 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -8.545 6.170 10.192 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.764 6.022 11.480 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.740 4.852 10.139 1.00 0.00 H new ATOM 13 N LYS A 2 -9.700 7.753 7.555 1.00 0.00 N ATOM 14 CA LYS A 2 -9.368 7.778 6.136 1.00 0.00 C ATOM 15 C LYS A 2 -7.880 7.520 5.921 1.00 0.00 C ATOM 16 O LYS A 2 -7.285 8.019 4.966 1.00 0.00 O ATOM 17 CB LYS A 2 -9.758 9.125 5.523 1.00 0.00 C ATOM 18 CG LYS A 2 -9.835 9.103 4.005 1.00 0.00 C ATOM 19 CD LYS A 2 -11.126 9.730 3.501 1.00 0.00 C ATOM 20 CE LYS A 2 -11.621 9.047 2.235 1.00 0.00 C ATOM 21 NZ LYS A 2 -13.092 8.821 2.265 1.00 0.00 N ATOM 0 H LYS A 2 -9.497 8.621 8.051 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.931 6.986 5.643 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.725 9.431 5.923 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.033 9.878 5.831 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.982 9.640 3.589 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.767 8.074 3.651 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.891 9.662 4.275 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.964 10.790 3.304 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.365 9.658 1.369 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.109 8.092 2.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.389 8.354 1.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -13.334 8.217 3.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.582 9.734 2.355 1.00 0.00 H new ATOM 35 N LYS A 3 -7.285 6.739 6.817 1.00 0.00 N ATOM 36 CA LYS A 3 -5.865 6.415 6.727 1.00 0.00 C ATOM 37 C LYS A 3 -5.652 4.955 6.362 1.00 0.00 C ATOM 38 O LYS A 3 -4.547 4.432 6.509 1.00 0.00 O ATOM 39 CB LYS A 3 -5.158 6.737 8.044 1.00 0.00 C ATOM 40 CG LYS A 3 -5.914 6.257 9.273 1.00 0.00 C ATOM 41 CD LYS A 3 -6.627 7.403 9.972 1.00 0.00 C ATOM 42 CE LYS A 3 -6.693 7.184 11.475 1.00 0.00 C ATOM 43 NZ LYS A 3 -7.503 8.233 12.154 1.00 0.00 N ATOM 0 H LYS A 3 -7.764 6.319 7.614 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.435 7.028 5.935 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.168 6.282 8.036 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.013 7.815 8.115 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.641 5.499 8.981 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.219 5.782 9.966 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.108 8.338 9.762 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.636 7.502 9.573 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.123 6.204 11.680 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.684 7.182 11.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.523 8.048 13.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.079 9.166 11.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.473 8.218 11.780 1.00 0.00 H new ATOM 57 N VAL A 4 -6.689 4.305 5.832 1.00 0.00 N ATOM 58 CA VAL A 4 -6.551 2.921 5.396 1.00 0.00 C ATOM 59 C VAL A 4 -5.408 2.841 4.394 1.00 0.00 C ATOM 60 O VAL A 4 -4.827 1.782 4.157 1.00 0.00 O ATOM 61 CB VAL A 4 -7.844 2.386 4.749 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.740 0.888 4.507 1.00 0.00 C ATOM 63 CG2 VAL A 4 -9.049 2.711 5.618 1.00 0.00 C ATOM 0 H VAL A 4 -7.616 4.708 5.697 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.346 2.304 6.271 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.977 2.877 3.785 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.662 0.528 4.050 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.901 0.684 3.841 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.582 0.376 5.456 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.953 2.326 5.146 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.926 2.249 6.598 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.133 3.792 5.734 1.00 0.00 H new ATOM 73 N PHE A 5 -5.083 4.008 3.841 1.00 0.00 N ATOM 74 CA PHE A 5 -4.001 4.172 2.889 1.00 0.00 C ATOM 75 C PHE A 5 -2.778 3.374 3.308 1.00 0.00 C ATOM 76 O PHE A 5 -2.017 2.889 2.473 1.00 0.00 O ATOM 77 CB PHE A 5 -3.649 5.656 2.805 1.00 0.00 C ATOM 78 CG PHE A 5 -2.821 6.019 1.606 1.00 0.00 C ATOM 79 CD1 PHE A 5 -1.444 5.872 1.628 1.00 0.00 C ATOM 80 CD2 PHE A 5 -3.421 6.508 0.456 1.00 0.00 C ATOM 81 CE1 PHE A 5 -0.679 6.206 0.526 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.662 6.843 -0.649 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.290 6.692 -0.614 1.00 0.00 C ATOM 0 H PHE A 5 -5.576 4.876 4.049 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.322 3.802 1.915 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.571 6.237 2.787 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.109 5.943 3.707 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.962 5.492 2.517 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.494 6.628 0.423 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.394 6.087 0.556 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.141 7.223 -1.539 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.695 6.953 -1.477 1.00 0.00 H new ATOM 93 N LYS A 6 -2.608 3.245 4.611 1.00 0.00 N ATOM 94 CA LYS A 6 -1.487 2.502 5.169 1.00 0.00 C ATOM 95 C LYS A 6 -1.535 1.055 4.703 1.00 0.00 C ATOM 96 O LYS A 6 -0.536 0.510 4.235 1.00 0.00 O ATOM 97 CB LYS A 6 -1.506 2.571 6.698 1.00 0.00 C ATOM 98 CG LYS A 6 -0.299 3.282 7.289 1.00 0.00 C ATOM 99 CD LYS A 6 -0.566 4.766 7.481 1.00 0.00 C ATOM 100 CE LYS A 6 0.728 5.562 7.542 1.00 0.00 C ATOM 101 NZ LYS A 6 1.368 5.480 8.884 1.00 0.00 N ATOM 0 H LYS A 6 -3.235 3.647 5.308 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.560 2.953 4.817 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.413 3.084 7.019 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.553 1.558 7.099 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.042 2.830 8.247 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.561 3.148 6.633 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.183 5.135 6.661 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.132 4.919 8.400 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.420 5.189 6.787 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.524 6.605 7.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.247 6.036 8.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.718 5.859 9.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.586 4.487 9.105 1.00 0.00 H new ATOM 115 N ARG A 7 -2.709 0.441 4.814 1.00 0.00 N ATOM 116 CA ARG A 7 -2.879 -0.937 4.378 1.00 0.00 C ATOM 117 C ARG A 7 -2.628 -1.031 2.882 1.00 0.00 C ATOM 118 O ARG A 7 -1.990 -1.968 2.403 1.00 0.00 O ATOM 119 CB ARG A 7 -4.282 -1.442 4.709 1.00 0.00 C ATOM 120 CG ARG A 7 -4.411 -2.006 6.115 1.00 0.00 C ATOM 121 CD ARG A 7 -5.352 -3.200 6.153 1.00 0.00 C ATOM 122 NE ARG A 7 -5.804 -3.497 7.510 1.00 0.00 N ATOM 123 CZ ARG A 7 -6.329 -4.663 7.879 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.468 -5.645 6.996 1.00 0.00 N ATOM 125 NH2 ARG A 7 -6.715 -4.849 9.133 1.00 0.00 N ATOM 0 H ARG A 7 -3.549 0.873 5.199 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.160 -1.563 4.907 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.991 -0.623 4.589 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.560 -2.213 3.991 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.428 -2.304 6.480 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.779 -1.230 6.787 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.216 -3.001 5.518 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.847 -4.073 5.740 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.712 -2.767 8.217 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.172 -5.508 6.030 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.871 -6.537 7.284 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.610 -4.098 9.816 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.117 -5.743 9.416 1.00 0.00 H new ATOM 139 N LEU A 8 -3.118 -0.035 2.151 1.00 0.00 N ATOM 140 CA LEU A 8 -2.926 0.014 0.711 1.00 0.00 C ATOM 141 C LEU A 8 -1.449 0.193 0.404 1.00 0.00 C ATOM 142 O LEU A 8 -0.901 -0.468 -0.478 1.00 0.00 O ATOM 143 CB LEU A 8 -3.736 1.157 0.097 1.00 0.00 C ATOM 144 CG LEU A 8 -5.213 0.847 -0.147 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.039 1.179 1.086 1.00 0.00 C ATOM 146 CD2 LEU A 8 -5.724 1.615 -1.356 1.00 0.00 C ATOM 0 H LEU A 8 -3.650 0.747 2.534 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.276 -0.922 0.275 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.666 2.024 0.753 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.278 1.438 -0.852 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.313 -0.219 -0.349 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.088 0.952 0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.688 0.585 1.930 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.934 2.239 1.320 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.777 1.383 -1.516 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.610 2.685 -1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.151 1.328 -2.238 1.00 0.00 H new ATOM 158 N GLU A 9 -0.801 1.081 1.155 1.00 0.00 N ATOM 159 CA GLU A 9 0.620 1.327 0.975 1.00 0.00 C ATOM 160 C GLU A 9 1.413 0.061 1.278 1.00 0.00 C ATOM 161 O GLU A 9 2.503 -0.144 0.743 1.00 0.00 O ATOM 162 CB GLU A 9 1.086 2.469 1.882 1.00 0.00 C ATOM 163 CG GLU A 9 2.240 3.271 1.305 1.00 0.00 C ATOM 164 CD GLU A 9 2.431 4.603 2.004 1.00 0.00 C ATOM 165 OE1 GLU A 9 2.209 4.666 3.231 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.803 5.582 1.324 1.00 0.00 O ATOM 0 H GLU A 9 -1.238 1.638 1.889 1.00 0.00 H new ATOM 0 HA GLU A 9 0.794 1.615 -0.062 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.247 3.139 2.069 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.386 2.057 2.846 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.158 2.688 1.384 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.063 3.444 0.244 1.00 0.00 H new ATOM 173 N LYS A 10 0.852 -0.794 2.132 1.00 0.00 N ATOM 174 CA LYS A 10 1.504 -2.045 2.492 1.00 0.00 C ATOM 175 C LYS A 10 1.497 -3.005 1.308 1.00 0.00 C ATOM 176 O LYS A 10 2.488 -3.682 1.037 1.00 0.00 O ATOM 177 CB LYS A 10 0.803 -2.686 3.691 1.00 0.00 C ATOM 178 CG LYS A 10 1.636 -3.750 4.387 1.00 0.00 C ATOM 179 CD LYS A 10 1.138 -5.151 4.066 1.00 0.00 C ATOM 180 CE LYS A 10 1.118 -6.033 5.304 1.00 0.00 C ATOM 181 NZ LYS A 10 0.584 -7.392 5.009 1.00 0.00 N ATOM 0 H LYS A 10 -0.049 -0.641 2.584 1.00 0.00 H new ATOM 0 HA LYS A 10 2.537 -1.830 2.765 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.548 -1.908 4.411 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.134 -3.131 3.358 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.678 -3.655 4.081 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.604 -3.590 5.465 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.135 -5.094 3.643 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.779 -5.601 3.308 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.128 -6.119 5.705 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.508 -5.563 6.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.587 -7.962 5.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.389 -7.312 4.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.181 -7.851 4.292 1.00 0.00 H new ATOM 195 N SER A 11 0.371 -3.050 0.601 1.00 0.00 N ATOM 196 CA SER A 11 0.232 -3.919 -0.561 1.00 0.00 C ATOM 197 C SER A 11 1.089 -3.415 -1.717 1.00 0.00 C ATOM 198 O SER A 11 1.633 -4.204 -2.490 1.00 0.00 O ATOM 199 CB SER A 11 -1.233 -3.998 -0.993 1.00 0.00 C ATOM 200 OG SER A 11 -1.666 -2.773 -1.557 1.00 0.00 O ATOM 0 H SER A 11 -0.458 -2.494 0.813 1.00 0.00 H new ATOM 0 HA SER A 11 0.574 -4.916 -0.284 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.358 -4.801 -1.720 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.856 -4.246 -0.134 1.00 0.00 H new ATOM 0 HG SER A 11 -1.405 -2.032 -0.971 1.00 0.00 H new ATOM 206 N PHE A 12 1.206 -2.095 -1.828 1.00 0.00 N ATOM 207 CA PHE A 12 1.998 -1.484 -2.890 1.00 0.00 C ATOM 208 C PHE A 12 3.461 -1.908 -2.796 1.00 0.00 C ATOM 209 O PHE A 12 4.191 -1.873 -3.787 1.00 0.00 O ATOM 210 CB PHE A 12 1.888 0.041 -2.821 1.00 0.00 C ATOM 211 CG PHE A 12 1.614 0.683 -4.151 1.00 0.00 C ATOM 212 CD1 PHE A 12 2.640 0.897 -5.057 1.00 0.00 C ATOM 213 CD2 PHE A 12 0.329 1.072 -4.495 1.00 0.00 C ATOM 214 CE1 PHE A 12 2.390 1.487 -6.281 1.00 0.00 C ATOM 215 CE2 PHE A 12 0.073 1.663 -5.718 1.00 0.00 C ATOM 216 CZ PHE A 12 1.105 1.871 -6.612 1.00 0.00 C ATOM 0 H PHE A 12 0.763 -1.429 -1.196 1.00 0.00 H new ATOM 0 HA PHE A 12 1.604 -1.828 -3.846 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.092 0.309 -2.126 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.815 0.446 -2.415 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.647 0.599 -4.804 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.482 0.912 -3.800 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.199 1.648 -6.979 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.933 1.962 -5.974 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.908 2.333 -7.568 1.00 0.00 H new ATOM 226 N SER A 13 3.886 -2.308 -1.600 1.00 0.00 N ATOM 227 CA SER A 13 5.263 -2.738 -1.380 1.00 0.00 C ATOM 228 C SER A 13 5.653 -3.847 -2.353 1.00 0.00 C ATOM 229 O SER A 13 6.735 -3.819 -2.939 1.00 0.00 O ATOM 230 CB SER A 13 5.444 -3.220 0.061 1.00 0.00 C ATOM 231 OG SER A 13 6.696 -2.810 0.583 1.00 0.00 O ATOM 0 H SER A 13 3.296 -2.343 -0.769 1.00 0.00 H new ATOM 0 HA SER A 13 5.915 -1.883 -1.556 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.641 -2.826 0.683 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.370 -4.307 0.096 1.00 0.00 H new ATOM 0 HG SER A 13 6.786 -3.129 1.505 1.00 0.00 H new ATOM 237 N LYS A 14 4.764 -4.821 -2.520 1.00 0.00 N ATOM 238 CA LYS A 14 5.016 -5.938 -3.422 1.00 0.00 C ATOM 239 C LYS A 14 5.171 -5.450 -4.859 1.00 0.00 C ATOM 240 O LYS A 14 5.910 -6.039 -5.649 1.00 0.00 O ATOM 241 CB LYS A 14 3.877 -6.956 -3.337 1.00 0.00 C ATOM 242 CG LYS A 14 3.540 -7.375 -1.916 1.00 0.00 C ATOM 243 CD LYS A 14 2.509 -8.492 -1.894 1.00 0.00 C ATOM 244 CE LYS A 14 3.162 -9.850 -1.689 1.00 0.00 C ATOM 245 NZ LYS A 14 4.092 -10.192 -2.801 1.00 0.00 N ATOM 0 H LYS A 14 3.863 -4.859 -2.043 1.00 0.00 H new ATOM 0 HA LYS A 14 5.946 -6.418 -3.117 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.987 -6.533 -3.803 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.148 -7.841 -3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.446 -7.705 -1.408 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.159 -6.516 -1.363 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.790 -8.309 -1.096 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.952 -8.493 -2.831 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.708 -9.852 -0.746 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.390 -10.616 -1.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.438 -11.165 -2.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.590 -10.116 -3.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.898 -9.534 -2.795 1.00 0.00 H new ATOM 259 N ILE A 15 4.469 -4.371 -5.191 1.00 0.00 N ATOM 260 CA ILE A 15 4.528 -3.803 -6.532 1.00 0.00 C ATOM 261 C ILE A 15 5.716 -2.857 -6.680 1.00 0.00 C ATOM 262 O ILE A 15 6.235 -2.664 -7.779 1.00 0.00 O ATOM 263 CB ILE A 15 3.234 -3.040 -6.877 1.00 0.00 C ATOM 264 CG1 ILE A 15 2.008 -3.879 -6.514 1.00 0.00 C ATOM 265 CG2 ILE A 15 3.212 -2.671 -8.353 1.00 0.00 C ATOM 266 CD1 ILE A 15 0.694 -3.176 -6.778 1.00 0.00 C ATOM 0 H ILE A 15 3.853 -3.873 -4.549 1.00 0.00 H new ATOM 0 HA ILE A 15 4.645 -4.638 -7.222 1.00 0.00 H new ATOM 0 HB ILE A 15 3.207 -2.120 -6.293 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.033 -4.809 -7.082 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.061 -4.148 -5.459 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.292 -2.133 -8.580 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.069 -2.037 -8.582 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.260 -3.578 -8.956 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.131 -3.830 -6.497 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.647 -2.260 -6.190 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.619 -2.931 -7.837 1.00 0.00 H new ATOM 278 N GLN A 16 6.143 -2.269 -5.565 1.00 0.00 N ATOM 279 CA GLN A 16 7.270 -1.342 -5.571 1.00 0.00 C ATOM 280 C GLN A 16 8.507 -1.988 -6.189 1.00 0.00 C ATOM 281 O GLN A 16 9.341 -1.308 -6.788 1.00 0.00 O ATOM 282 CB GLN A 16 7.581 -0.877 -4.147 1.00 0.00 C ATOM 283 CG GLN A 16 8.688 0.164 -4.075 1.00 0.00 C ATOM 284 CD GLN A 16 8.283 1.393 -3.285 1.00 0.00 C ATOM 285 OE1 GLN A 16 8.240 1.369 -2.055 1.00 0.00 O ATOM 286 NE2 GLN A 16 7.984 2.478 -3.991 1.00 0.00 N ATOM 0 H GLN A 16 5.725 -2.418 -4.647 1.00 0.00 H new ATOM 0 HA GLN A 16 6.994 -0.479 -6.177 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.676 -0.464 -3.703 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.866 -1.740 -3.546 1.00 0.00 H new ATOM 0 HG2 GLN A 16 9.572 -0.282 -3.618 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.967 0.462 -5.086 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.033 2.453 -5.010 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.705 3.336 -3.515 1.00 0.00 H new ATOM 295 N ASN A 17 8.620 -3.304 -6.039 1.00 0.00 N ATOM 296 CA ASN A 17 9.755 -4.040 -6.583 1.00 0.00 C ATOM 297 C ASN A 17 9.606 -4.235 -8.089 1.00 0.00 C ATOM 298 O ASN A 17 10.596 -4.290 -8.818 1.00 0.00 O ATOM 299 CB ASN A 17 9.887 -5.399 -5.891 1.00 0.00 C ATOM 300 CG ASN A 17 11.327 -5.746 -5.570 1.00 0.00 C ATOM 301 OD1 ASN A 17 12.237 -5.447 -6.343 1.00 0.00 O ATOM 302 ND2 ASN A 17 11.541 -6.382 -4.424 1.00 0.00 N ATOM 0 H ASN A 17 7.940 -3.882 -5.546 1.00 0.00 H new ATOM 0 HA ASN A 17 10.657 -3.457 -6.398 1.00 0.00 H new ATOM 0 HB2 ASN A 17 9.304 -5.393 -4.970 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.464 -6.173 -6.532 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.490 -6.642 -4.155 1.00 0.00 H new ATOM 0 HD22 ASN A 17 10.757 -6.610 -3.813 1.00 0.00 H new ATOM 309 N ASP A 18 8.363 -4.338 -8.547 1.00 0.00 N ATOM 310 CA ASP A 18 8.084 -4.527 -9.966 1.00 0.00 C ATOM 311 C ASP A 18 8.579 -3.336 -10.781 1.00 0.00 C ATOM 312 O ASP A 18 8.520 -2.193 -10.327 1.00 0.00 O ATOM 313 CB ASP A 18 6.584 -4.725 -10.191 1.00 0.00 C ATOM 314 CG ASP A 18 6.156 -6.166 -9.997 1.00 0.00 C ATOM 315 OD1 ASP A 18 6.813 -7.063 -10.566 1.00 0.00 O ATOM 316 OD2 ASP A 18 5.163 -6.398 -9.275 1.00 0.00 O ATOM 0 H ASP A 18 7.533 -4.294 -7.956 1.00 0.00 H new ATOM 0 HA ASP A 18 8.615 -5.419 -10.299 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.029 -4.088 -9.502 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.325 -4.405 -11.200 1.00 0.00 H new ATOM 321 N LYS A 19 9.067 -3.612 -11.986 1.00 0.00 N ATOM 322 CA LYS A 19 9.571 -2.563 -12.864 1.00 0.00 C ATOM 323 C LYS A 19 8.491 -2.102 -13.838 1.00 0.00 C ATOM 324 O LYS A 19 7.618 -2.878 -14.226 1.00 0.00 O ATOM 325 CB LYS A 19 10.793 -3.061 -13.638 1.00 0.00 C ATOM 326 CG LYS A 19 10.490 -4.218 -14.576 1.00 0.00 C ATOM 327 CD LYS A 19 11.662 -5.181 -14.670 1.00 0.00 C ATOM 328 CE LYS A 19 11.537 -6.097 -15.877 1.00 0.00 C ATOM 329 NZ LYS A 19 11.041 -7.449 -15.500 1.00 0.00 N ATOM 0 H LYS A 19 9.124 -4.553 -12.376 1.00 0.00 H new ATOM 0 HA LYS A 19 9.862 -1.714 -12.245 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.208 -2.235 -14.216 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.560 -3.371 -12.929 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.607 -4.751 -14.224 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.255 -3.832 -15.568 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.593 -4.617 -14.735 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.715 -5.781 -13.761 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.857 -5.650 -16.603 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.508 -6.189 -16.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.970 -8.042 -16.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.703 -7.886 -14.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.103 -7.364 -15.058 1.00 0.00 H new HETATM 343 N NH2 A 20 8.554 -0.835 -14.230 1.00 0.00 N TER 346 NH2 A 20