USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.169) USER MOD Single : A 3 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.401) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 149:sc= -0.0116 (180deg=-0.394) 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= -0.0639 K(o=-0.064,f=-1.3!) USER MOD Single : A 17 ASN : amide:sc= -0.0183 X(o=-0.018,f=-0.16) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.805 4.157 15.949 1.00 0.00 N ATOM 2 CA ALA A 1 1.844 4.691 14.563 1.00 0.00 C ATOM 3 C ALA A 1 0.480 4.571 13.892 1.00 0.00 C ATOM 4 O ALA A 1 0.031 3.472 13.569 1.00 0.00 O ATOM 5 CB ALA A 1 2.899 3.959 13.747 1.00 0.00 C ATOM 0 H1 ALA A 1 2.745 4.250 16.384 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.111 4.693 16.508 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.532 3.154 15.927 1.00 0.00 H new ATOM 0 HA ALA A 1 2.105 5.748 14.613 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.918 4.360 12.733 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.876 4.096 14.209 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.660 2.896 13.713 1.00 0.00 H new ATOM 13 N LYS A 2 -0.174 5.709 13.686 1.00 0.00 N ATOM 14 CA LYS A 2 -1.488 5.730 13.052 1.00 0.00 C ATOM 15 C LYS A 2 -1.372 6.061 11.568 1.00 0.00 C ATOM 16 O LYS A 2 -2.282 6.644 10.979 1.00 0.00 O ATOM 17 CB LYS A 2 -2.394 6.749 13.745 1.00 0.00 C ATOM 18 CG LYS A 2 -3.864 6.360 13.739 1.00 0.00 C ATOM 19 CD LYS A 2 -4.578 6.861 14.984 1.00 0.00 C ATOM 20 CE LYS A 2 -5.595 5.849 15.489 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.542 5.432 14.419 1.00 0.00 N ATOM 0 H LYS A 2 0.183 6.628 13.948 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.927 4.737 13.150 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.064 6.874 14.776 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.281 7.716 13.255 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.346 6.770 12.852 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.954 5.275 13.678 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.847 7.065 15.766 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.080 7.803 14.763 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.074 4.973 15.875 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.153 6.279 16.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.367 4.967 14.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.854 6.269 13.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.067 4.769 13.774 1.00 0.00 H new ATOM 35 N LYS A 3 -0.246 5.687 10.968 1.00 0.00 N ATOM 36 CA LYS A 3 -0.012 5.946 9.552 1.00 0.00 C ATOM 37 C LYS A 3 0.543 4.720 8.847 1.00 0.00 C ATOM 38 O LYS A 3 1.045 4.819 7.728 1.00 0.00 O ATOM 39 CB LYS A 3 0.938 7.132 9.377 1.00 0.00 C ATOM 40 CG LYS A 3 0.492 8.115 8.307 1.00 0.00 C ATOM 41 CD LYS A 3 1.257 7.911 7.009 1.00 0.00 C ATOM 42 CE LYS A 3 2.572 8.674 7.013 1.00 0.00 C ATOM 43 NZ LYS A 3 3.722 7.797 7.364 1.00 0.00 N ATOM 0 H LYS A 3 0.518 5.204 11.440 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.972 6.189 9.096 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.028 7.658 10.327 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.930 6.758 9.124 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.576 7.995 8.124 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.642 9.134 8.663 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.452 6.849 6.863 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.646 8.241 6.169 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.739 9.115 6.030 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.512 9.497 7.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.608 8.244 7.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.750 7.656 8.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.614 6.877 6.892 1.00 0.00 H new ATOM 57 N VAL A 4 0.405 3.548 9.470 1.00 0.00 N ATOM 58 CA VAL A 4 0.853 2.315 8.834 1.00 0.00 C ATOM 59 C VAL A 4 0.156 2.186 7.486 1.00 0.00 C ATOM 60 O VAL A 4 0.603 1.467 6.592 1.00 0.00 O ATOM 61 CB VAL A 4 0.550 1.073 9.698 1.00 0.00 C ATOM 62 CG1 VAL A 4 -0.941 0.967 9.982 1.00 0.00 C ATOM 63 CG2 VAL A 4 1.063 -0.189 9.020 1.00 0.00 C ATOM 0 H VAL A 4 -0.006 3.430 10.396 1.00 0.00 H new ATOM 0 HA VAL A 4 1.935 2.364 8.709 1.00 0.00 H new ATOM 0 HB VAL A 4 1.069 1.182 10.650 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.133 0.085 10.592 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.274 1.857 10.516 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.485 0.883 9.041 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.840 -1.054 9.645 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.576 -0.305 8.052 1.00 0.00 H new ATOM 0 HG23 VAL A 4 2.141 -0.113 8.877 1.00 0.00 H new ATOM 73 N SER A 5 -0.938 2.936 7.360 1.00 0.00 N ATOM 74 CA SER A 5 -1.737 2.995 6.151 1.00 0.00 C ATOM 75 C SER A 5 -0.858 3.036 4.913 1.00 0.00 C ATOM 76 O SER A 5 -1.213 2.509 3.861 1.00 0.00 O ATOM 77 CB SER A 5 -2.612 4.246 6.207 1.00 0.00 C ATOM 78 OG SER A 5 -3.653 4.193 5.247 1.00 0.00 O ATOM 0 H SER A 5 -1.294 3.527 8.111 1.00 0.00 H new ATOM 0 HA SER A 5 -2.356 2.100 6.090 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.040 4.348 7.204 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.998 5.129 6.032 1.00 0.00 H new ATOM 0 HG SER A 5 -4.196 5.006 5.308 1.00 0.00 H new ATOM 84 N LYS A 6 0.294 3.664 5.060 1.00 0.00 N ATOM 85 CA LYS A 6 1.249 3.779 3.966 1.00 0.00 C ATOM 86 C LYS A 6 1.677 2.397 3.503 1.00 0.00 C ATOM 87 O LYS A 6 1.640 2.092 2.310 1.00 0.00 O ATOM 88 CB LYS A 6 2.469 4.594 4.398 1.00 0.00 C ATOM 89 CG LYS A 6 3.306 5.098 3.233 1.00 0.00 C ATOM 90 CD LYS A 6 2.832 6.461 2.751 1.00 0.00 C ATOM 91 CE LYS A 6 2.377 6.415 1.300 1.00 0.00 C ATOM 92 NZ LYS A 6 0.892 6.385 1.184 1.00 0.00 N ATOM 0 H LYS A 6 0.595 4.105 5.929 1.00 0.00 H new ATOM 0 HA LYS A 6 0.767 4.297 3.137 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.135 5.446 4.991 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.095 3.980 5.046 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.351 5.162 3.536 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.255 4.383 2.412 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.011 6.804 3.380 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.639 7.186 2.857 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.765 7.285 0.770 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.797 5.533 0.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.603 6.862 0.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.565 5.398 1.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.470 6.874 1.999 1.00 0.00 H new ATOM 106 N ARG A 7 2.059 1.551 4.454 1.00 0.00 N ATOM 107 CA ARG A 7 2.462 0.192 4.129 1.00 0.00 C ATOM 108 C ARG A 7 1.285 -0.547 3.513 1.00 0.00 C ATOM 109 O ARG A 7 1.445 -1.321 2.569 1.00 0.00 O ATOM 110 CB ARG A 7 2.949 -0.543 5.376 1.00 0.00 C ATOM 111 CG ARG A 7 4.452 -0.453 5.588 1.00 0.00 C ATOM 112 CD ARG A 7 5.156 -1.724 5.141 1.00 0.00 C ATOM 113 NE ARG A 7 6.588 -1.515 4.939 1.00 0.00 N ATOM 114 CZ ARG A 7 7.109 -0.950 3.852 1.00 0.00 C ATOM 115 NH1 ARG A 7 6.321 -0.535 2.868 1.00 0.00 N ATOM 116 NH2 ARG A 7 8.423 -0.800 3.749 1.00 0.00 N ATOM 0 H ARG A 7 2.097 1.782 5.447 1.00 0.00 H new ATOM 0 HA ARG A 7 3.285 0.229 3.416 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.442 -0.134 6.250 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.663 -1.592 5.304 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.848 0.398 5.033 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.661 -0.272 6.642 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.005 -2.504 5.888 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.707 -2.080 4.214 1.00 0.00 H new ATOM 0 HE ARG A 7 7.226 -1.820 5.674 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.310 -0.648 2.942 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.726 -0.103 2.038 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.033 -1.117 4.502 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.823 -0.367 2.917 1.00 0.00 H new ATOM 130 N LEU A 8 0.095 -0.279 4.043 1.00 0.00 N ATOM 131 CA LEU A 8 -1.120 -0.893 3.534 1.00 0.00 C ATOM 132 C LEU A 8 -1.361 -0.428 2.107 1.00 0.00 C ATOM 133 O LEU A 8 -1.649 -1.231 1.220 1.00 0.00 O ATOM 134 CB LEU A 8 -2.319 -0.534 4.414 1.00 0.00 C ATOM 135 CG LEU A 8 -2.651 -1.555 5.503 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.773 -1.041 6.392 1.00 0.00 C ATOM 137 CD2 LEU A 8 -3.030 -2.891 4.882 1.00 0.00 C ATOM 0 H LEU A 8 -0.050 0.360 4.825 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.001 -1.976 3.549 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.128 0.429 4.887 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.194 -0.408 3.776 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.765 -1.702 6.120 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.996 -1.781 7.161 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.465 -0.108 6.864 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.664 -0.865 5.789 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.263 -3.606 5.671 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.902 -2.760 4.242 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.196 -3.266 4.288 1.00 0.00 H new ATOM 149 N GLU A 9 -1.222 0.879 1.887 1.00 0.00 N ATOM 150 CA GLU A 9 -1.406 1.442 0.559 1.00 0.00 C ATOM 151 C GLU A 9 -0.384 0.854 -0.406 1.00 0.00 C ATOM 152 O GLU A 9 -0.644 0.732 -1.603 1.00 0.00 O ATOM 153 CB GLU A 9 -1.276 2.966 0.599 1.00 0.00 C ATOM 154 CG GLU A 9 -2.571 3.679 0.950 1.00 0.00 C ATOM 155 CD GLU A 9 -2.765 4.959 0.160 1.00 0.00 C ATOM 156 OE1 GLU A 9 -2.146 5.981 0.524 1.00 0.00 O ATOM 157 OE2 GLU A 9 -3.534 4.938 -0.823 1.00 0.00 O ATOM 0 H GLU A 9 -0.984 1.560 2.608 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.408 1.189 0.212 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.512 3.238 1.328 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.929 3.318 -0.372 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.411 3.010 0.764 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.577 3.909 2.015 1.00 0.00 H new ATOM 164 N LYS A 10 0.777 0.476 0.127 1.00 0.00 N ATOM 165 CA LYS A 10 1.828 -0.116 -0.689 1.00 0.00 C ATOM 166 C LYS A 10 1.415 -1.511 -1.140 1.00 0.00 C ATOM 167 O LYS A 10 1.740 -1.943 -2.246 1.00 0.00 O ATOM 168 CB LYS A 10 3.140 -0.184 0.095 1.00 0.00 C ATOM 169 CG LYS A 10 4.376 -0.227 -0.790 1.00 0.00 C ATOM 170 CD LYS A 10 5.235 -1.446 -0.494 1.00 0.00 C ATOM 171 CE LYS A 10 4.969 -2.568 -1.484 1.00 0.00 C ATOM 172 NZ LYS A 10 5.124 -3.910 -0.858 1.00 0.00 N ATOM 0 H LYS A 10 1.010 0.570 1.116 1.00 0.00 H new ATOM 0 HA LYS A 10 1.981 0.511 -1.568 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.205 0.682 0.754 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.128 -1.069 0.731 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.074 -0.240 -1.837 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.964 0.678 -0.639 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.288 -1.168 -0.532 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.034 -1.797 0.518 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.960 -2.468 -1.883 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.655 -2.479 -2.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.934 -4.647 -1.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.095 -4.016 -0.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.452 -4.005 -0.070 1.00 0.00 H new ATOM 186 N LEU A 11 0.687 -2.207 -0.272 1.00 0.00 N ATOM 187 CA LEU A 11 0.214 -3.552 -0.572 1.00 0.00 C ATOM 188 C LEU A 11 -0.867 -3.515 -1.647 1.00 0.00 C ATOM 189 O LEU A 11 -0.874 -4.337 -2.563 1.00 0.00 O ATOM 190 CB LEU A 11 -0.326 -4.219 0.697 1.00 0.00 C ATOM 191 CG LEU A 11 0.267 -5.597 1.006 1.00 0.00 C ATOM 192 CD1 LEU A 11 1.228 -5.513 2.182 1.00 0.00 C ATOM 193 CD2 LEU A 11 -0.837 -6.604 1.290 1.00 0.00 C ATOM 0 H LEU A 11 0.412 -1.860 0.647 1.00 0.00 H new ATOM 0 HA LEU A 11 1.054 -4.136 -0.948 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.137 -3.560 1.544 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.408 -4.318 0.605 1.00 0.00 H new ATOM 0 HG LEU A 11 0.822 -5.935 0.131 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.639 -6.501 2.387 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.039 -4.825 1.941 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.696 -5.152 3.062 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.395 -7.577 1.507 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.421 -6.271 2.148 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.487 -6.687 0.419 1.00 0.00 H new ATOM 205 N PHE A 12 -1.780 -2.553 -1.530 1.00 0.00 N ATOM 206 CA PHE A 12 -2.863 -2.412 -2.496 1.00 0.00 C ATOM 207 C PHE A 12 -2.313 -2.070 -3.877 1.00 0.00 C ATOM 208 O PHE A 12 -2.879 -2.465 -4.897 1.00 0.00 O ATOM 209 CB PHE A 12 -3.845 -1.331 -2.041 1.00 0.00 C ATOM 210 CG PHE A 12 -5.281 -1.668 -2.324 1.00 0.00 C ATOM 211 CD1 PHE A 12 -5.896 -2.732 -1.684 1.00 0.00 C ATOM 212 CD2 PHE A 12 -6.016 -0.920 -3.230 1.00 0.00 C ATOM 213 CE1 PHE A 12 -7.217 -3.044 -1.942 1.00 0.00 C ATOM 214 CE2 PHE A 12 -7.338 -1.228 -3.493 1.00 0.00 C ATOM 215 CZ PHE A 12 -7.939 -2.291 -2.847 1.00 0.00 C ATOM 0 H PHE A 12 -1.790 -1.863 -0.779 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.390 -3.364 -2.558 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.723 -1.168 -0.970 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.596 -0.393 -2.537 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.336 -3.324 -0.975 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.551 -0.087 -3.736 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -7.685 -3.876 -1.436 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -7.900 -0.638 -4.202 1.00 0.00 H new ATOM 0 HZ PHE A 12 -8.972 -2.533 -3.049 1.00 0.00 H new ATOM 225 N SER A 13 -1.205 -1.338 -3.903 1.00 0.00 N ATOM 226 CA SER A 13 -0.577 -0.947 -5.159 1.00 0.00 C ATOM 227 C SER A 13 -0.150 -2.177 -5.953 1.00 0.00 C ATOM 228 O SER A 13 -0.147 -2.165 -7.183 1.00 0.00 O ATOM 229 CB SER A 13 0.634 -0.051 -4.892 1.00 0.00 C ATOM 230 OG SER A 13 1.028 0.638 -6.066 1.00 0.00 O ATOM 0 H SER A 13 -0.723 -1.003 -3.068 1.00 0.00 H new ATOM 0 HA SER A 13 -1.307 -0.390 -5.746 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.393 0.668 -4.109 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.464 -0.655 -4.526 1.00 0.00 H new ATOM 0 HG SER A 13 1.803 1.205 -5.868 1.00 0.00 H new ATOM 236 N LYS A 14 0.207 -3.240 -5.238 1.00 0.00 N ATOM 237 CA LYS A 14 0.632 -4.480 -5.874 1.00 0.00 C ATOM 238 C LYS A 14 -0.523 -5.121 -6.635 1.00 0.00 C ATOM 239 O LYS A 14 -0.335 -5.676 -7.717 1.00 0.00 O ATOM 240 CB LYS A 14 1.173 -5.456 -4.826 1.00 0.00 C ATOM 241 CG LYS A 14 2.683 -5.395 -4.661 1.00 0.00 C ATOM 242 CD LYS A 14 3.370 -6.536 -5.394 1.00 0.00 C ATOM 243 CE LYS A 14 3.026 -7.882 -4.777 1.00 0.00 C ATOM 244 NZ LYS A 14 2.848 -8.938 -5.812 1.00 0.00 N ATOM 0 H LYS A 14 0.210 -3.266 -4.218 1.00 0.00 H new ATOM 0 HA LYS A 14 1.425 -4.244 -6.583 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.702 -5.244 -3.866 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.887 -6.470 -5.104 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.053 -4.442 -5.040 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.936 -5.437 -3.602 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.072 -6.528 -6.442 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.450 -6.388 -5.369 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.817 -8.178 -4.088 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.111 -7.790 -4.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.614 -9.840 -5.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.076 -8.668 -6.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.729 -9.044 -6.355 1.00 0.00 H new ATOM 258 N ILE A 15 -1.720 -5.038 -6.062 1.00 0.00 N ATOM 259 CA ILE A 15 -2.906 -5.606 -6.687 1.00 0.00 C ATOM 260 C ILE A 15 -3.329 -4.791 -7.905 1.00 0.00 C ATOM 261 O ILE A 15 -3.914 -5.324 -8.848 1.00 0.00 O ATOM 262 CB ILE A 15 -4.080 -5.673 -5.693 1.00 0.00 C ATOM 263 CG1 ILE A 15 -3.626 -6.320 -4.380 1.00 0.00 C ATOM 264 CG2 ILE A 15 -5.252 -6.433 -6.302 1.00 0.00 C ATOM 265 CD1 ILE A 15 -3.523 -7.830 -4.441 1.00 0.00 C ATOM 0 H ILE A 15 -1.893 -4.582 -5.166 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.648 -6.616 -7.004 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.415 -4.659 -5.475 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.655 -5.911 -4.102 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.326 -6.045 -3.591 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.073 -6.471 -5.586 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -5.584 -5.925 -7.208 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.939 -7.448 -6.549 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.196 -8.212 -3.474 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.498 -8.252 -4.687 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.801 -8.115 -5.206 1.00 0.00 H new ATOM 277 N GLN A 16 -3.029 -3.496 -7.878 1.00 0.00 N ATOM 278 CA GLN A 16 -3.378 -2.608 -8.980 1.00 0.00 C ATOM 279 C GLN A 16 -2.161 -2.323 -9.856 1.00 0.00 C ATOM 280 O GLN A 16 -2.032 -1.239 -10.423 1.00 0.00 O ATOM 281 CB GLN A 16 -3.953 -1.296 -8.441 1.00 0.00 C ATOM 282 CG GLN A 16 -5.149 -0.787 -9.228 1.00 0.00 C ATOM 283 CD GLN A 16 -5.943 0.260 -8.471 1.00 0.00 C ATOM 284 OE1 GLN A 16 -6.023 0.227 -7.243 1.00 0.00 O ATOM 285 NE2 GLN A 16 -6.534 1.197 -9.203 1.00 0.00 N ATOM 0 H GLN A 16 -2.545 -3.039 -7.105 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.133 -3.104 -9.590 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.247 -1.438 -7.401 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.172 -0.536 -8.451 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.805 -0.364 -10.172 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.801 -1.625 -9.473 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.441 1.185 -10.219 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -7.081 1.929 -8.750 1.00 0.00 H new ATOM 294 N ASN A 17 -1.271 -3.305 -9.961 1.00 0.00 N ATOM 295 CA ASN A 17 -0.066 -3.160 -10.769 1.00 0.00 C ATOM 296 C ASN A 17 -0.396 -3.232 -12.256 1.00 0.00 C ATOM 297 O ASN A 17 -0.853 -4.262 -12.752 1.00 0.00 O ATOM 298 CB ASN A 17 0.952 -4.243 -10.403 1.00 0.00 C ATOM 299 CG ASN A 17 2.301 -3.664 -10.022 1.00 0.00 C ATOM 300 OD1 ASN A 17 2.797 -2.740 -10.666 1.00 0.00 O ATOM 301 ND2 ASN A 17 2.902 -4.207 -8.969 1.00 0.00 N ATOM 0 H ASN A 17 -1.362 -4.209 -9.497 1.00 0.00 H new ATOM 0 HA ASN A 17 0.367 -2.182 -10.561 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.566 -4.835 -9.573 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.076 -4.921 -11.247 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.811 -3.859 -8.665 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.454 -4.972 -8.464 1.00 0.00 H new ATOM 308 N ASP A 18 -0.162 -2.130 -12.963 1.00 0.00 N ATOM 309 CA ASP A 18 -0.435 -2.067 -14.395 1.00 0.00 C ATOM 310 C ASP A 18 0.819 -2.375 -15.211 1.00 0.00 C ATOM 311 O ASP A 18 0.940 -1.952 -16.360 1.00 0.00 O ATOM 312 CB ASP A 18 -0.973 -0.684 -14.769 1.00 0.00 C ATOM 313 CG ASP A 18 -2.489 -0.640 -14.790 1.00 0.00 C ATOM 314 OD1 ASP A 18 -3.089 -0.343 -13.737 1.00 0.00 O ATOM 315 OD2 ASP A 18 -3.075 -0.904 -15.861 1.00 0.00 O ATOM 0 H ASP A 18 0.216 -1.269 -12.568 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.187 -2.821 -14.627 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.601 0.053 -14.057 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.590 -0.401 -15.750 1.00 0.00 H new ATOM 320 N LYS A 19 1.748 -3.115 -14.613 1.00 0.00 N ATOM 321 CA LYS A 19 2.988 -3.475 -15.291 1.00 0.00 C ATOM 322 C LYS A 19 2.872 -4.850 -15.941 1.00 0.00 C ATOM 323 O LYS A 19 3.119 -5.007 -17.137 1.00 0.00 O ATOM 324 CB LYS A 19 4.157 -3.461 -14.304 1.00 0.00 C ATOM 325 CG LYS A 19 5.484 -3.076 -14.939 1.00 0.00 C ATOM 326 CD LYS A 19 6.640 -3.858 -14.336 1.00 0.00 C ATOM 327 CE LYS A 19 7.460 -3.000 -13.385 1.00 0.00 C ATOM 328 NZ LYS A 19 8.530 -3.784 -12.710 1.00 0.00 N ATOM 0 H LYS A 19 1.666 -3.476 -13.663 1.00 0.00 H new ATOM 0 HA LYS A 19 3.173 -2.738 -16.072 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.933 -2.762 -13.498 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.253 -4.448 -13.852 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.441 -3.259 -16.013 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.657 -2.008 -14.804 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.254 -4.726 -13.802 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.281 -4.233 -15.133 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.909 -2.174 -13.937 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.803 -2.562 -12.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.065 -3.162 -12.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.101 -4.557 -12.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.173 -4.181 -13.425 1.00 0.00 H new HETATM 342 N NH2 A 20 2.495 -5.847 -15.148 1.00 0.00 N TER 345 NH2 A 20