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+ -110:sc= 0.084 (180deg=0) USER MOD Single : A 7 SER OG : rot 69:sc= 0.32 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= -0.152 K(o=-0.15,f=-1.4!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.805 -10.169 8.140 1.00 0.00 N ATOM 2 CA ALA A 1 -11.995 -9.073 7.154 1.00 0.00 C ATOM 3 C ALA A 1 -10.755 -8.900 6.283 1.00 0.00 C ATOM 4 O ALA A 1 -9.743 -9.570 6.486 1.00 0.00 O ATOM 5 CB ALA A 1 -12.322 -7.772 7.871 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.410 -10.975 7.884 1.00 0.00 H new ATOM 0 H2 ALA A 1 -10.809 -10.469 8.138 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.062 -9.831 9.089 1.00 0.00 H new ATOM 0 HA ALA A 1 -12.830 -9.339 6.506 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.459 -6.977 7.138 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -13.238 -7.895 8.448 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.503 -7.510 8.541 1.00 0.00 H new ATOM 13 N ARG A 2 -10.842 -7.996 5.312 1.00 0.00 N ATOM 14 CA ARG A 2 -9.728 -7.735 4.409 1.00 0.00 C ATOM 15 C ARG A 2 -9.708 -6.271 3.978 1.00 0.00 C ATOM 16 O ARG A 2 -9.277 -5.946 2.871 1.00 0.00 O ATOM 17 CB ARG A 2 -9.818 -8.639 3.179 1.00 0.00 C ATOM 18 CG ARG A 2 -9.772 -10.122 3.509 1.00 0.00 C ATOM 19 CD ARG A 2 -9.463 -10.961 2.280 1.00 0.00 C ATOM 20 NE ARG A 2 -8.310 -11.835 2.489 1.00 0.00 N ATOM 21 CZ ARG A 2 -8.046 -12.907 1.745 1.00 0.00 C ATOM 22 NH1 ARG A 2 -8.848 -13.241 0.741 1.00 0.00 N ATOM 23 NH2 ARG A 2 -6.976 -13.645 2.003 1.00 0.00 N ATOM 0 H ARG A 2 -11.673 -7.432 5.131 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.803 -7.951 4.943 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -10.744 -8.422 2.646 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.998 -8.400 2.502 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.015 -10.302 4.272 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.729 -10.431 3.930 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.334 -11.565 2.025 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -9.271 -10.304 1.432 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.670 -11.610 3.250 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.672 -12.675 0.536 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.641 -14.063 0.174 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.355 -13.392 2.771 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.774 -14.466 1.433 1.00 0.00 H new ATOM 37 N LEU A 3 -10.176 -5.393 4.859 1.00 0.00 N ATOM 38 CA LEU A 3 -10.210 -3.964 4.569 1.00 0.00 C ATOM 39 C LEU A 3 -8.878 -3.308 4.918 1.00 0.00 C ATOM 40 O LEU A 3 -8.316 -2.558 4.118 1.00 0.00 O ATOM 41 CB LEU A 3 -11.344 -3.290 5.344 1.00 0.00 C ATOM 42 CG LEU A 3 -12.751 -3.751 4.963 1.00 0.00 C ATOM 43 CD1 LEU A 3 -12.984 -3.572 3.472 1.00 0.00 C ATOM 44 CD2 LEU A 3 -12.963 -5.201 5.368 1.00 0.00 C ATOM 0 H LEU A 3 -10.537 -5.646 5.779 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.388 -3.839 3.501 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.194 -3.472 6.408 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.277 -2.213 5.192 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.474 -3.136 5.499 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.990 -3.905 3.218 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.873 -2.520 3.210 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.256 -4.163 2.916 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.970 -5.513 5.090 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.234 -5.831 4.859 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.838 -5.300 6.446 1.00 0.00 H new ATOM 56 N ASP A 4 -8.378 -3.597 6.114 1.00 0.00 N ATOM 57 CA ASP A 4 -7.110 -3.037 6.567 1.00 0.00 C ATOM 58 C ASP A 4 -5.984 -3.408 5.606 1.00 0.00 C ATOM 59 O ASP A 4 -5.045 -2.638 5.406 1.00 0.00 O ATOM 60 CB ASP A 4 -6.780 -3.537 7.974 1.00 0.00 C ATOM 61 CG ASP A 4 -7.399 -2.672 9.054 1.00 0.00 C ATOM 62 OD1 ASP A 4 -6.753 -1.687 9.470 1.00 0.00 O ATOM 63 OD2 ASP A 4 -8.531 -2.978 9.484 1.00 0.00 O ATOM 0 H ASP A 4 -8.831 -4.215 6.787 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.206 -1.951 6.590 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.135 -4.562 8.085 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.698 -3.558 8.105 1.00 0.00 H new ATOM 68 N VAL A 5 -6.091 -4.592 5.013 1.00 0.00 N ATOM 69 CA VAL A 5 -5.086 -5.068 4.071 1.00 0.00 C ATOM 70 C VAL A 5 -5.117 -4.253 2.783 1.00 0.00 C ATOM 71 O VAL A 5 -4.075 -3.852 2.265 1.00 0.00 O ATOM 72 CB VAL A 5 -5.295 -6.556 3.733 1.00 0.00 C ATOM 73 CG1 VAL A 5 -4.152 -7.076 2.872 1.00 0.00 C ATOM 74 CG2 VAL A 5 -5.427 -7.374 5.007 1.00 0.00 C ATOM 0 H VAL A 5 -6.864 -5.239 5.168 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.115 -4.947 4.551 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.219 -6.656 3.164 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.318 -8.129 2.644 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.107 -6.506 1.944 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.211 -6.966 3.411 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.574 -8.423 4.752 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.520 -7.269 5.602 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.282 -7.017 5.582 1.00 0.00 H new ATOM 84 N ALA A 6 -6.320 -4.009 2.272 1.00 0.00 N ATOM 85 CA ALA A 6 -6.484 -3.235 1.047 1.00 0.00 C ATOM 86 C ALA A 6 -5.894 -1.840 1.206 1.00 0.00 C ATOM 87 O ALA A 6 -5.381 -1.258 0.251 1.00 0.00 O ATOM 88 CB ALA A 6 -7.954 -3.151 0.667 1.00 0.00 C ATOM 0 H ALA A 6 -7.193 -4.335 2.686 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.946 -3.743 0.246 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.060 -2.570 -0.249 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.347 -4.155 0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.510 -2.667 1.470 1.00 0.00 H new ATOM 94 N SER A 7 -5.964 -1.313 2.424 1.00 0.00 N ATOM 95 CA SER A 7 -5.429 0.011 2.715 1.00 0.00 C ATOM 96 C SER A 7 -3.914 -0.045 2.863 1.00 0.00 C ATOM 97 O SER A 7 -3.205 0.876 2.455 1.00 0.00 O ATOM 98 CB SER A 7 -6.059 0.572 3.992 1.00 0.00 C ATOM 99 OG SER A 7 -7.427 0.213 4.085 1.00 0.00 O ATOM 0 H SER A 7 -6.386 -1.783 3.225 1.00 0.00 H new ATOM 0 HA SER A 7 -5.675 0.670 1.882 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.521 0.196 4.862 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.963 1.658 4.002 1.00 0.00 H new ATOM 0 HG SER A 7 -7.502 -0.752 4.239 1.00 0.00 H new ATOM 105 N GLU A 8 -3.421 -1.136 3.443 1.00 0.00 N ATOM 106 CA GLU A 8 -1.988 -1.314 3.636 1.00 0.00 C ATOM 107 C GLU A 8 -1.282 -1.442 2.291 1.00 0.00 C ATOM 108 O GLU A 8 -0.176 -0.933 2.107 1.00 0.00 O ATOM 109 CB GLU A 8 -1.716 -2.553 4.491 1.00 0.00 C ATOM 110 CG GLU A 8 -0.237 -2.830 4.709 1.00 0.00 C ATOM 111 CD GLU A 8 0.103 -3.082 6.165 1.00 0.00 C ATOM 112 OE1 GLU A 8 0.079 -2.115 6.956 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.391 -4.246 6.515 1.00 0.00 O ATOM 0 H GLU A 8 -3.993 -1.908 3.786 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.599 -0.437 4.154 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.200 -2.429 5.460 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.173 -3.420 4.015 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.057 -3.696 4.116 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.345 -1.983 4.346 1.00 0.00 H new ATOM 120 N PHE A 9 -1.933 -2.123 1.353 1.00 0.00 N ATOM 121 CA PHE A 9 -1.373 -2.315 0.021 1.00 0.00 C ATOM 122 C PHE A 9 -1.229 -0.977 -0.698 1.00 0.00 C ATOM 123 O PHE A 9 -0.336 -0.799 -1.526 1.00 0.00 O ATOM 124 CB PHE A 9 -2.258 -3.257 -0.797 1.00 0.00 C ATOM 125 CG PHE A 9 -1.900 -4.707 -0.634 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.797 -5.271 0.627 1.00 0.00 C ATOM 127 CD2 PHE A 9 -1.668 -5.506 -1.742 1.00 0.00 C ATOM 128 CE1 PHE A 9 -1.468 -6.605 0.781 1.00 0.00 C ATOM 129 CE2 PHE A 9 -1.339 -6.840 -1.595 1.00 0.00 C ATOM 130 CZ PHE A 9 -1.239 -7.390 -0.332 1.00 0.00 C ATOM 0 H PHE A 9 -2.849 -2.551 1.491 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.384 -2.762 0.126 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.298 -3.112 -0.504 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.184 -2.989 -1.851 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.976 -4.661 1.500 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.745 -5.081 -2.732 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.390 -7.032 1.770 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.160 -7.452 -2.467 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.982 -8.432 -0.215 1.00 0.00 H new ATOM 140 N ARG A 10 -2.112 -0.039 -0.372 1.00 0.00 N ATOM 141 CA ARG A 10 -2.079 1.285 -0.982 1.00 0.00 C ATOM 142 C ARG A 10 -0.851 2.058 -0.516 1.00 0.00 C ATOM 143 O ARG A 10 -0.217 2.766 -1.297 1.00 0.00 O ATOM 144 CB ARG A 10 -3.350 2.062 -0.637 1.00 0.00 C ATOM 145 CG ARG A 10 -4.549 1.673 -1.487 1.00 0.00 C ATOM 146 CD ARG A 10 -5.778 2.493 -1.124 1.00 0.00 C ATOM 147 NE ARG A 10 -6.943 2.111 -1.919 1.00 0.00 N ATOM 148 CZ ARG A 10 -8.029 2.869 -2.054 1.00 0.00 C ATOM 149 NH1 ARG A 10 -8.103 4.048 -1.451 1.00 0.00 N ATOM 150 NH2 ARG A 10 -9.043 2.446 -2.796 1.00 0.00 N ATOM 0 H ARG A 10 -2.858 -0.171 0.310 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.024 1.163 -2.064 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.592 1.900 0.413 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.159 3.128 -0.759 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.312 1.818 -2.541 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.764 0.613 -1.351 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.002 2.362 -0.065 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.566 3.551 -1.276 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.923 1.211 -2.399 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.325 4.379 -0.880 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.938 4.624 -1.558 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.991 1.541 -3.263 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.876 3.026 -2.900 1.00 0.00 H new ATOM 164 N LYS A 11 -0.520 1.912 0.764 1.00 0.00 N ATOM 165 CA LYS A 11 0.636 2.591 1.334 1.00 0.00 C ATOM 166 C LYS A 11 1.922 2.096 0.681 1.00 0.00 C ATOM 167 O LYS A 11 2.870 2.859 0.494 1.00 0.00 O ATOM 168 CB LYS A 11 0.692 2.369 2.847 1.00 0.00 C ATOM 169 CG LYS A 11 0.466 3.635 3.657 1.00 0.00 C ATOM 170 CD LYS A 11 0.108 3.318 5.100 1.00 0.00 C ATOM 171 CE LYS A 11 -1.390 3.427 5.339 1.00 0.00 C ATOM 172 NZ LYS A 11 -1.763 4.738 5.938 1.00 0.00 N ATOM 0 H LYS A 11 -1.036 1.330 1.424 1.00 0.00 H new ATOM 0 HA LYS A 11 0.537 3.659 1.141 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.060 1.631 3.125 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.663 1.949 3.108 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.366 4.250 3.631 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.334 4.221 3.203 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.445 2.311 5.347 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.635 4.002 5.765 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.919 3.296 4.395 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.712 2.622 5.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.792 4.772 6.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.279 4.853 6.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.479 5.506 5.297 1.00 0.00 H new ATOM 186 N LYS A 12 1.944 0.814 0.331 1.00 0.00 N ATOM 187 CA LYS A 12 3.110 0.216 -0.308 1.00 0.00 C ATOM 188 C LYS A 12 3.293 0.771 -1.716 1.00 0.00 C ATOM 189 O LYS A 12 4.417 0.897 -2.204 1.00 0.00 O ATOM 190 CB LYS A 12 2.964 -1.306 -0.360 1.00 0.00 C ATOM 191 CG LYS A 12 3.072 -1.975 1.000 1.00 0.00 C ATOM 192 CD LYS A 12 2.695 -3.446 0.928 1.00 0.00 C ATOM 193 CE LYS A 12 3.522 -4.280 1.894 1.00 0.00 C ATOM 194 NZ LYS A 12 4.691 -4.912 1.223 1.00 0.00 N ATOM 0 H LYS A 12 1.167 0.169 0.479 1.00 0.00 H new ATOM 0 HA LYS A 12 3.991 0.467 0.282 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.999 -1.555 -0.802 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.731 -1.714 -1.018 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.091 -1.877 1.375 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.421 -1.466 1.710 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.636 -3.563 1.159 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.842 -3.811 -0.088 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.870 -3.649 2.712 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.894 -5.054 2.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.228 -5.471 1.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.358 -5.534 0.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.304 -4.172 0.825 1.00 0.00 H new ATOM 208 N TRP A 13 2.181 1.104 -2.362 1.00 0.00 N ATOM 209 CA TRP A 13 2.215 1.649 -3.714 1.00 0.00 C ATOM 210 C TRP A 13 2.496 3.148 -3.683 1.00 0.00 C ATOM 211 O TRP A 13 3.290 3.657 -4.473 1.00 0.00 O ATOM 212 CB TRP A 13 0.891 1.376 -4.431 1.00 0.00 C ATOM 213 CG TRP A 13 1.059 0.661 -5.737 1.00 0.00 C ATOM 214 CD1 TRP A 13 2.115 0.761 -6.596 1.00 0.00 C ATOM 215 CD2 TRP A 13 0.142 -0.264 -6.333 1.00 0.00 C ATOM 216 NE1 TRP A 13 1.912 -0.046 -7.689 1.00 0.00 N ATOM 217 CE2 TRP A 13 0.708 -0.685 -7.552 1.00 0.00 C ATOM 218 CE3 TRP A 13 -1.101 -0.778 -5.955 1.00 0.00 C ATOM 219 CZ2 TRP A 13 0.072 -1.594 -8.393 1.00 0.00 C ATOM 220 CZ3 TRP A 13 -1.731 -1.680 -6.792 1.00 0.00 C ATOM 221 CH2 TRP A 13 -1.144 -2.081 -7.998 1.00 0.00 C ATOM 0 H TRP A 13 1.244 1.006 -1.971 1.00 0.00 H new ATOM 0 HA TRP A 13 3.019 1.157 -4.261 1.00 0.00 H new ATOM 0 HB2 TRP A 13 0.249 0.782 -3.780 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.379 2.322 -4.606 1.00 0.00 H new ATOM 0 HD1 TRP A 13 2.983 1.384 -6.439 1.00 0.00 H new ATOM 0 HE1 TRP A 13 2.553 -0.152 -8.475 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -1.561 -0.476 -5.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 0.523 -1.904 -9.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.693 -2.082 -6.511 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.661 -2.789 -8.629 1.00 0.00 H new ATOM 232 N ASN A 14 1.842 3.849 -2.762 1.00 0.00 N ATOM 233 CA ASN A 14 2.027 5.289 -2.626 1.00 0.00 C ATOM 234 C ASN A 14 3.491 5.618 -2.355 1.00 0.00 C ATOM 235 O ASN A 14 4.080 6.470 -3.021 1.00 0.00 O ATOM 236 CB ASN A 14 1.152 5.834 -1.496 1.00 0.00 C ATOM 237 CG ASN A 14 -0.266 6.123 -1.950 1.00 0.00 C ATOM 238 OD1 ASN A 14 -0.499 6.484 -3.104 1.00 0.00 O ATOM 239 ND2 ASN A 14 -1.222 5.965 -1.043 1.00 0.00 N ATOM 0 H ASN A 14 1.180 3.444 -2.100 1.00 0.00 H new ATOM 0 HA ASN A 14 1.730 5.761 -3.562 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.129 5.114 -0.678 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.598 6.748 -1.103 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.195 6.144 -1.291 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.984 5.664 -0.098 1.00 0.00 H new ATOM 246 N LYS A 15 4.074 4.930 -1.379 1.00 0.00 N ATOM 247 CA LYS A 15 5.473 5.140 -1.025 1.00 0.00 C ATOM 248 C LYS A 15 6.375 4.873 -2.226 1.00 0.00 C ATOM 249 O LYS A 15 7.397 5.534 -2.408 1.00 0.00 O ATOM 250 CB LYS A 15 5.867 4.231 0.141 1.00 0.00 C ATOM 251 CG LYS A 15 6.436 4.982 1.334 1.00 0.00 C ATOM 252 CD LYS A 15 5.334 5.537 2.224 1.00 0.00 C ATOM 253 CE LYS A 15 5.573 5.198 3.687 1.00 0.00 C ATOM 254 NZ LYS A 15 4.297 4.949 4.414 1.00 0.00 N ATOM 0 H LYS A 15 3.599 4.222 -0.819 1.00 0.00 H new ATOM 0 HA LYS A 15 5.599 6.179 -0.720 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.992 3.666 0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.604 3.507 -0.207 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.072 4.314 1.915 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.067 5.799 0.983 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.279 6.619 2.105 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.372 5.133 1.908 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.209 4.315 3.756 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.110 6.016 4.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.502 4.721 5.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.701 5.800 4.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.796 4.152 3.973 1.00 0.00 H new ATOM 268 N TRP A 16 5.983 3.902 -3.045 1.00 0.00 N ATOM 269 CA TRP A 16 6.748 3.547 -4.232 1.00 0.00 C ATOM 270 C TRP A 16 6.760 4.700 -5.229 1.00 0.00 C ATOM 271 O TRP A 16 7.752 4.925 -5.923 1.00 0.00 O ATOM 272 CB TRP A 16 6.158 2.294 -4.885 1.00 0.00 C ATOM 273 CG TRP A 16 7.154 1.188 -5.059 1.00 0.00 C ATOM 274 CD1 TRP A 16 7.481 0.556 -6.224 1.00 0.00 C ATOM 275 CD2 TRP A 16 7.951 0.582 -4.035 1.00 0.00 C ATOM 276 NE1 TRP A 16 8.433 -0.406 -5.988 1.00 0.00 N ATOM 277 CE2 TRP A 16 8.738 -0.410 -4.652 1.00 0.00 C ATOM 278 CE3 TRP A 16 8.076 0.781 -2.657 1.00 0.00 C ATOM 279 CZ2 TRP A 16 9.636 -1.197 -3.937 1.00 0.00 C ATOM 280 CZ3 TRP A 16 8.968 -0.002 -1.949 1.00 0.00 C ATOM 281 CH2 TRP A 16 9.739 -0.980 -2.590 1.00 0.00 C ATOM 0 H TRP A 16 5.138 3.347 -2.907 1.00 0.00 H new ATOM 0 HA TRP A 16 7.775 3.340 -3.930 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.328 1.933 -4.277 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.748 2.560 -5.859 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.054 0.780 -7.190 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.846 -1.018 -6.692 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.486 1.533 -2.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 10.231 -1.953 -4.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 9.072 0.143 -0.884 1.00 0.00 H new ATOM 0 HH2 TRP A 16 10.429 -1.575 -2.009 1.00 0.00 H new ATOM 292 N ALA A 17 5.650 5.428 -5.295 1.00 0.00 N ATOM 293 CA ALA A 17 5.529 6.559 -6.207 1.00 0.00 C ATOM 294 C ALA A 17 6.421 7.715 -5.769 1.00 0.00 C ATOM 295 O ALA A 17 6.891 8.499 -6.594 1.00 0.00 O ATOM 296 CB ALA A 17 4.080 7.013 -6.292 1.00 0.00 C ATOM 0 H ALA A 17 4.821 5.254 -4.727 1.00 0.00 H new ATOM 0 HA ALA A 17 5.857 6.235 -7.195 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.003 7.858 -6.976 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.463 6.193 -6.658 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.734 7.314 -5.303 1.00 0.00 H new ATOM 302 N LEU A 18 6.658 7.811 -4.467 1.00 0.00 N ATOM 303 CA LEU A 18 7.504 8.866 -3.921 1.00 0.00 C ATOM 304 C LEU A 18 8.971 8.505 -4.108 1.00 0.00 C ATOM 305 O LEU A 18 9.809 9.368 -4.370 1.00 0.00 O ATOM 306 CB LEU A 18 7.207 9.084 -2.433 1.00 0.00 C ATOM 307 CG LEU A 18 5.815 8.651 -1.971 1.00 0.00 C ATOM 308 CD1 LEU A 18 5.595 9.028 -0.514 1.00 0.00 C ATOM 309 CD2 LEU A 18 4.742 9.268 -2.854 1.00 0.00 C ATOM 0 H LEU A 18 6.277 7.172 -3.769 1.00 0.00 H new ATOM 0 HA LEU A 18 7.289 9.791 -4.456 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.950 8.542 -1.848 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.334 10.143 -2.206 1.00 0.00 H new ATOM 0 HG LEU A 18 5.746 7.567 -2.058 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.599 8.712 -0.203 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.343 8.534 0.107 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.685 10.108 -0.400 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.759 8.948 -2.509 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.809 10.355 -2.802 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.888 8.944 -3.884 1.00 0.00 H new ATOM 321 N SER A 19 9.268 7.218 -3.971 1.00 0.00 N ATOM 322 CA SER A 19 10.631 6.726 -4.124 1.00 0.00 C ATOM 323 C SER A 19 11.002 6.584 -5.598 1.00 0.00 C ATOM 324 O SER A 19 12.172 6.693 -5.964 1.00 0.00 O ATOM 325 CB SER A 19 10.790 5.379 -3.416 1.00 0.00 C ATOM 326 OG SER A 19 10.976 5.554 -2.022 1.00 0.00 O ATOM 0 H SER A 19 8.582 6.496 -3.754 1.00 0.00 H new ATOM 0 HA SER A 19 11.304 7.453 -3.669 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.907 4.765 -3.594 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.641 4.843 -3.835 1.00 0.00 H new ATOM 0 HG SER A 19 11.073 4.679 -1.593 1.00 0.00 H new ATOM 332 N ARG A 20 10.002 6.338 -6.442 1.00 0.00 N ATOM 333 CA ARG A 20 10.238 6.182 -7.873 1.00 0.00 C ATOM 334 C ARG A 20 10.408 7.540 -8.549 1.00 0.00 C ATOM 335 O ARG A 20 9.687 8.492 -8.248 1.00 0.00 O ATOM 336 CB ARG A 20 9.087 5.407 -8.524 1.00 0.00 C ATOM 337 CG ARG A 20 7.803 6.209 -8.658 1.00 0.00 C ATOM 338 CD ARG A 20 7.788 7.040 -9.931 1.00 0.00 C ATOM 339 NE ARG A 20 7.393 8.423 -9.676 1.00 0.00 N ATOM 340 CZ ARG A 20 6.937 9.250 -10.614 1.00 0.00 C ATOM 341 NH1 ARG A 20 6.820 8.840 -11.871 1.00 0.00 N ATOM 342 NH2 ARG A 20 6.597 10.491 -10.294 1.00 0.00 N ATOM 0 H ARG A 20 9.026 6.243 -6.160 1.00 0.00 H new ATOM 0 HA ARG A 20 11.161 5.617 -8.004 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.400 5.073 -9.513 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.885 4.512 -7.935 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.949 5.532 -8.656 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.692 6.865 -7.794 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.778 7.024 -10.386 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.100 6.593 -10.648 1.00 0.00 H new ATOM 0 HE ARG A 20 7.471 8.776 -8.722 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.080 7.886 -12.123 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.470 9.479 -12.585 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.685 10.811 -9.330 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.248 11.125 -11.012 1.00 0.00 H new HETATM 356 N NH2 A 21 11.367 7.627 -9.463 1.00 0.00 N TER 359 NH2 A 21