USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 167 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 18 LYS NZ :NH3+ -158:sc= -0.0804 (180deg=-0.521) USER MOD Single : A 22 GLN :FLIP amide:sc= -3.08 F(o=-5!,f=-3.1) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.043 X(o=-0.043,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 16 -12.444 -2.546 -0.134 1.00 0.00 N ATOM 2 CA GLY A 16 -12.700 -1.430 -1.087 1.00 0.00 C ATOM 3 C GLY A 16 -11.474 -1.220 -1.968 1.00 0.00 C ATOM 4 O GLY A 16 -10.431 -1.838 -1.756 1.00 0.00 O ATOM 0 HA2 GLY A 16 -13.569 -1.657 -1.704 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.928 -0.516 -0.539 1.00 0.00 H new ATOM 7 N PHE A 17 -11.606 -0.340 -2.957 1.00 0.00 N ATOM 8 CA PHE A 17 -10.502 -0.053 -3.865 1.00 0.00 C ATOM 9 C PHE A 17 -9.476 0.844 -3.185 1.00 0.00 C ATOM 10 O PHE A 17 -8.290 0.812 -3.515 1.00 0.00 O ATOM 11 CB PHE A 17 -11.027 0.635 -5.124 1.00 0.00 C ATOM 12 CG PHE A 17 -9.873 0.933 -6.050 1.00 0.00 C ATOM 13 CD1 PHE A 17 -9.425 -0.045 -6.947 1.00 0.00 C ATOM 14 CD2 PHE A 17 -9.251 2.186 -6.013 1.00 0.00 C ATOM 15 CE1 PHE A 17 -8.354 0.232 -7.805 1.00 0.00 C ATOM 16 CE2 PHE A 17 -8.181 2.462 -6.871 1.00 0.00 C ATOM 17 CZ PHE A 17 -7.732 1.486 -7.767 1.00 0.00 C ATOM 0 H PHE A 17 -12.461 0.183 -3.148 1.00 0.00 H new ATOM 0 HA PHE A 17 -10.025 -0.994 -4.139 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.754 -0.004 -5.625 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.543 1.558 -4.859 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.905 -1.012 -6.977 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -9.597 2.940 -5.322 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.007 -0.522 -8.496 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -7.701 3.429 -6.842 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.906 1.700 -8.429 1.00 0.00 H new ATOM 27 N LYS A 18 -9.940 1.638 -2.227 1.00 0.00 N ATOM 28 CA LYS A 18 -9.055 2.536 -1.496 1.00 0.00 C ATOM 29 C LYS A 18 -8.218 1.731 -0.512 1.00 0.00 C ATOM 30 O LYS A 18 -7.040 2.016 -0.294 1.00 0.00 O ATOM 31 CB LYS A 18 -9.876 3.599 -0.747 1.00 0.00 C ATOM 32 CG LYS A 18 -11.352 3.489 -1.140 1.00 0.00 C ATOM 33 CD LYS A 18 -12.128 4.668 -0.551 1.00 0.00 C ATOM 34 CE LYS A 18 -13.556 4.665 -1.101 1.00 0.00 C ATOM 35 NZ LYS A 18 -13.530 4.994 -2.554 1.00 0.00 N ATOM 0 H LYS A 18 -10.918 1.678 -1.940 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.396 3.042 -2.201 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.766 3.465 0.329 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.501 4.595 -0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.450 3.482 -2.226 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.767 2.549 -0.776 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.146 4.598 0.537 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.632 5.606 -0.802 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.014 3.688 -0.947 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -14.165 5.392 -0.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.461 5.355 -2.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.806 5.719 -2.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.304 4.138 -3.100 1.00 0.00 H new ATOM 49 N ARG A 19 -8.838 0.711 0.067 1.00 0.00 N ATOM 50 CA ARG A 19 -8.149 -0.147 1.013 1.00 0.00 C ATOM 51 C ARG A 19 -6.976 -0.834 0.324 1.00 0.00 C ATOM 52 O ARG A 19 -5.927 -1.049 0.926 1.00 0.00 O ATOM 53 CB ARG A 19 -9.112 -1.196 1.575 1.00 0.00 C ATOM 54 CG ARG A 19 -10.026 -0.549 2.624 1.00 0.00 C ATOM 55 CD ARG A 19 -9.209 -0.153 3.863 1.00 0.00 C ATOM 56 NE ARG A 19 -9.927 -0.500 5.090 1.00 0.00 N ATOM 57 CZ ARG A 19 -11.231 -0.271 5.234 1.00 0.00 C ATOM 58 NH1 ARG A 19 -11.900 0.348 4.300 1.00 0.00 N ATOM 59 NH2 ARG A 19 -11.840 -0.646 6.326 1.00 0.00 N ATOM 0 H ARG A 19 -9.812 0.461 -0.103 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.776 0.462 1.836 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.711 -1.622 0.770 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.551 -2.016 2.023 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.511 0.331 2.202 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.817 -1.244 2.907 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.244 -0.659 3.845 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.007 0.918 3.844 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.413 -0.931 5.859 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.424 0.660 3.453 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.899 0.520 4.417 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.317 -1.113 7.067 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.839 -0.472 6.439 1.00 0.00 H new ATOM 73 N ILE A 20 -7.166 -1.170 -0.946 1.00 0.00 N ATOM 74 CA ILE A 20 -6.134 -1.824 -1.726 1.00 0.00 C ATOM 75 C ILE A 20 -4.972 -0.863 -1.981 1.00 0.00 C ATOM 76 O ILE A 20 -3.805 -1.258 -1.956 1.00 0.00 O ATOM 77 CB ILE A 20 -6.754 -2.279 -3.052 1.00 0.00 C ATOM 78 CG1 ILE A 20 -7.404 -3.660 -2.877 1.00 0.00 C ATOM 79 CG2 ILE A 20 -5.681 -2.349 -4.132 1.00 0.00 C ATOM 80 CD1 ILE A 20 -8.540 -3.825 -3.892 1.00 0.00 C ATOM 0 H ILE A 20 -8.032 -0.997 -1.456 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.742 -2.684 -1.183 1.00 0.00 H new ATOM 0 HB ILE A 20 -7.515 -1.559 -3.352 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.660 -4.444 -3.018 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.790 -3.766 -1.863 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -6.130 -2.673 -5.071 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.234 -1.364 -4.265 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.911 -3.060 -3.834 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.000 -4.805 -3.767 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.288 -3.049 -3.730 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.141 -3.738 -4.902 1.00 0.00 H new ATOM 92 N VAL A 21 -5.303 0.400 -2.231 1.00 0.00 N ATOM 93 CA VAL A 21 -4.285 1.411 -2.496 1.00 0.00 C ATOM 94 C VAL A 21 -3.270 1.476 -1.356 1.00 0.00 C ATOM 95 O VAL A 21 -2.083 1.712 -1.585 1.00 0.00 O ATOM 96 CB VAL A 21 -4.945 2.781 -2.678 1.00 0.00 C ATOM 97 CG1 VAL A 21 -3.870 3.870 -2.728 1.00 0.00 C ATOM 98 CG2 VAL A 21 -5.740 2.791 -3.987 1.00 0.00 C ATOM 0 H VAL A 21 -6.262 0.746 -2.256 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.760 1.135 -3.411 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.615 2.974 -1.840 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.344 4.843 -2.858 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.302 3.864 -1.798 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.198 3.679 -3.565 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.211 3.765 -4.119 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.068 2.597 -4.823 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.508 2.018 -3.952 1.00 0.00 H new ATOM 108 N GLN A 22 -3.740 1.277 -0.128 1.00 0.00 N ATOM 109 CA GLN A 22 -2.855 1.329 1.033 1.00 0.00 C ATOM 110 C GLN A 22 -1.863 0.165 1.020 1.00 0.00 C ATOM 111 O GLN A 22 -0.758 0.275 1.551 1.00 0.00 O ATOM 112 CB GLN A 22 -3.686 1.321 2.330 1.00 0.00 C ATOM 113 CG GLN A 22 -3.964 -0.118 2.798 1.00 0.00 C ATOM 114 CD GLN A 22 -2.879 -0.578 3.763 1.00 0.00 C ATOM 115 OE1 GLN A 22 -1.706 -0.012 3.725 1.00 0.00 O flip ATOM 116 NE2 GLN A 22 -3.106 -1.477 4.572 1.00 0.00 N flip ATOM 0 H GLN A 22 -4.717 1.080 0.089 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.281 2.255 0.988 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.154 1.865 3.111 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.629 1.842 2.165 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.938 -0.168 3.285 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.003 -0.786 1.938 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.025 -1.918 4.599 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.375 -1.781 5.215 1.00 0.00 H new ATOM 125 N ARG A 23 -2.263 -0.949 0.416 1.00 0.00 N ATOM 126 CA ARG A 23 -1.397 -2.123 0.348 1.00 0.00 C ATOM 127 C ARG A 23 -0.135 -1.822 -0.442 1.00 0.00 C ATOM 128 O ARG A 23 0.927 -2.373 -0.154 1.00 0.00 O ATOM 129 CB ARG A 23 -2.144 -3.297 -0.290 1.00 0.00 C ATOM 130 CG ARG A 23 -3.386 -3.625 0.541 1.00 0.00 C ATOM 131 CD ARG A 23 -4.068 -4.869 -0.028 1.00 0.00 C ATOM 132 NE ARG A 23 -5.241 -5.210 0.768 1.00 0.00 N ATOM 133 CZ ARG A 23 -6.166 -6.046 0.307 1.00 0.00 C ATOM 134 NH1 ARG A 23 -6.031 -6.578 -0.876 1.00 0.00 N ATOM 135 NH2 ARG A 23 -7.208 -6.335 1.037 1.00 0.00 N ATOM 0 H ARG A 23 -3.173 -1.065 -0.030 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.111 -2.392 1.365 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.432 -3.046 -1.311 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.492 -4.168 -0.348 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.106 -3.794 1.581 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.077 -2.782 0.530 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.361 -4.691 -1.063 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.369 -5.705 -0.035 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.354 -4.800 1.695 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.216 -6.353 -1.447 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.740 -7.220 -1.231 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.313 -5.919 1.962 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.917 -6.977 0.682 1.00 0.00 H new ATOM 149 N ILE A 24 -0.237 -0.937 -1.425 1.00 0.00 N ATOM 150 CA ILE A 24 0.930 -0.589 -2.206 1.00 0.00 C ATOM 151 C ILE A 24 1.858 0.255 -1.356 1.00 0.00 C ATOM 152 O ILE A 24 3.074 0.102 -1.401 1.00 0.00 O ATOM 153 CB ILE A 24 0.547 0.191 -3.460 1.00 0.00 C ATOM 154 CG1 ILE A 24 -0.325 -0.683 -4.367 1.00 0.00 C ATOM 155 CG2 ILE A 24 1.827 0.578 -4.197 1.00 0.00 C ATOM 156 CD1 ILE A 24 -1.667 -0.963 -3.686 1.00 0.00 C ATOM 0 H ILE A 24 -1.098 -0.459 -1.692 1.00 0.00 H new ATOM 0 HA ILE A 24 1.425 -1.509 -2.516 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.014 1.085 -3.187 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.489 -0.182 -5.321 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.186 -1.621 -4.583 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.573 1.137 -5.098 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.447 1.197 -3.548 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.375 -0.323 -4.472 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.282 -1.585 -4.336 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.495 -1.483 -2.743 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.180 -0.021 -3.493 1.00 0.00 H new ATOM 168 N LYS A 25 1.273 1.136 -0.557 1.00 0.00 N ATOM 169 CA LYS A 25 2.069 1.981 0.315 1.00 0.00 C ATOM 170 C LYS A 25 3.075 1.111 1.049 1.00 0.00 C ATOM 171 O LYS A 25 4.190 1.530 1.351 1.00 0.00 O ATOM 172 CB LYS A 25 1.168 2.718 1.311 1.00 0.00 C ATOM 173 CG LYS A 25 1.254 4.224 1.061 1.00 0.00 C ATOM 174 CD LYS A 25 0.172 4.931 1.872 1.00 0.00 C ATOM 175 CE LYS A 25 0.293 6.447 1.679 1.00 0.00 C ATOM 176 NZ LYS A 25 -0.146 7.141 2.922 1.00 0.00 N ATOM 0 H LYS A 25 0.265 1.282 -0.496 1.00 0.00 H new ATOM 0 HA LYS A 25 2.596 2.729 -0.277 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.137 2.379 1.204 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.474 2.490 2.332 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.239 4.596 1.344 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.126 4.436 -0.001 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.814 4.591 1.555 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.272 4.679 2.928 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.324 6.714 1.445 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.318 6.767 0.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.064 8.170 2.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.136 6.895 3.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.455 6.843 3.717 1.00 0.00 H new ATOM 190 N ASP A 26 2.662 -0.116 1.315 1.00 0.00 N ATOM 191 CA ASP A 26 3.516 -1.074 1.989 1.00 0.00 C ATOM 192 C ASP A 26 4.643 -1.503 1.058 1.00 0.00 C ATOM 193 O ASP A 26 5.725 -1.885 1.506 1.00 0.00 O ATOM 194 CB ASP A 26 2.692 -2.294 2.386 1.00 0.00 C ATOM 195 CG ASP A 26 3.459 -3.141 3.397 1.00 0.00 C ATOM 196 OD1 ASP A 26 4.588 -2.790 3.697 1.00 0.00 O ATOM 197 OD2 ASP A 26 2.906 -4.127 3.855 1.00 0.00 O ATOM 0 H ASP A 26 1.737 -0.472 1.073 1.00 0.00 H new ATOM 0 HA ASP A 26 3.942 -0.614 2.881 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.741 -1.976 2.814 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.461 -2.889 1.503 1.00 0.00 H new ATOM 202 N PHE A 27 4.381 -1.431 -0.247 1.00 0.00 N ATOM 203 CA PHE A 27 5.384 -1.813 -1.230 1.00 0.00 C ATOM 204 C PHE A 27 6.470 -0.751 -1.302 1.00 0.00 C ATOM 205 O PHE A 27 7.652 -1.066 -1.222 1.00 0.00 O ATOM 206 CB PHE A 27 4.731 -2.020 -2.611 1.00 0.00 C ATOM 207 CG PHE A 27 5.348 -1.097 -3.645 1.00 0.00 C ATOM 208 CD1 PHE A 27 4.970 0.249 -3.700 1.00 0.00 C ATOM 209 CD2 PHE A 27 6.289 -1.592 -4.555 1.00 0.00 C ATOM 210 CE1 PHE A 27 5.527 1.101 -4.655 1.00 0.00 C ATOM 211 CE2 PHE A 27 6.848 -0.739 -5.514 1.00 0.00 C ATOM 212 CZ PHE A 27 6.468 0.608 -5.565 1.00 0.00 C ATOM 0 H PHE A 27 3.494 -1.116 -0.640 1.00 0.00 H new ATOM 0 HA PHE A 27 5.838 -2.755 -0.925 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.853 -3.057 -2.924 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.659 -1.832 -2.543 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.243 0.631 -2.999 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.583 -2.630 -4.517 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.232 2.139 -4.691 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.574 -1.121 -6.216 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.901 1.265 -6.305 1.00 0.00 H new ATOM 222 N LEU A 28 6.066 0.507 -1.450 1.00 0.00 N ATOM 223 CA LEU A 28 7.034 1.588 -1.531 1.00 0.00 C ATOM 224 C LEU A 28 7.847 1.647 -0.249 1.00 0.00 C ATOM 225 O LEU A 28 9.023 2.011 -0.264 1.00 0.00 O ATOM 226 CB LEU A 28 6.336 2.930 -1.812 1.00 0.00 C ATOM 227 CG LEU A 28 5.840 3.557 -0.502 1.00 0.00 C ATOM 228 CD1 LEU A 28 6.991 4.283 0.218 1.00 0.00 C ATOM 229 CD2 LEU A 28 4.711 4.556 -0.799 1.00 0.00 C ATOM 0 H LEU A 28 5.090 0.797 -1.515 1.00 0.00 H new ATOM 0 HA LEU A 28 7.712 1.394 -2.362 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.027 3.610 -2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.497 2.776 -2.490 1.00 0.00 H new ATOM 0 HG LEU A 28 5.466 2.762 0.143 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.621 4.722 1.145 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.785 3.571 0.445 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.383 5.071 -0.425 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.362 4.999 0.134 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.084 5.342 -1.456 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.885 4.037 -1.286 1.00 0.00 H new ATOM 241 N ARG A 29 7.228 1.249 0.857 1.00 0.00 N ATOM 242 CA ARG A 29 7.923 1.225 2.128 1.00 0.00 C ATOM 243 C ARG A 29 9.002 0.158 2.036 1.00 0.00 C ATOM 244 O ARG A 29 10.100 0.306 2.573 1.00 0.00 O ATOM 245 CB ARG A 29 6.921 0.933 3.265 1.00 0.00 C ATOM 246 CG ARG A 29 7.247 -0.390 3.974 1.00 0.00 C ATOM 247 CD ARG A 29 8.558 -0.257 4.760 1.00 0.00 C ATOM 248 NE ARG A 29 8.304 -0.424 6.183 1.00 0.00 N ATOM 249 CZ ARG A 29 9.293 -0.668 7.035 1.00 0.00 C ATOM 250 NH1 ARG A 29 10.520 -0.765 6.600 1.00 0.00 N ATOM 251 NH2 ARG A 29 9.039 -0.814 8.307 1.00 0.00 N ATOM 0 H ARG A 29 6.256 0.942 0.895 1.00 0.00 H new ATOM 0 HA ARG A 29 8.384 2.187 2.349 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.940 1.749 3.987 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.910 0.891 2.859 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.435 -0.660 4.649 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.333 -1.193 3.242 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.273 -1.006 4.420 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.006 0.719 4.574 1.00 0.00 H new ATOM 0 HE ARG A 29 7.348 -0.352 6.533 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.719 -0.653 5.606 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.280 -0.952 7.254 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.080 -0.741 8.647 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.799 -1.001 8.961 1.00 0.00 H new ATOM 265 N ASN A 30 8.671 -0.910 1.315 1.00 0.00 N ATOM 266 CA ASN A 30 9.600 -2.007 1.104 1.00 0.00 C ATOM 267 C ASN A 30 10.460 -1.714 -0.124 1.00 0.00 C ATOM 268 O ASN A 30 11.639 -2.066 -0.172 1.00 0.00 O ATOM 269 CB ASN A 30 8.822 -3.312 0.905 1.00 0.00 C ATOM 270 CG ASN A 30 9.701 -4.363 0.236 1.00 0.00 C ATOM 271 OD1 ASN A 30 10.508 -5.015 0.900 1.00 0.00 O ATOM 272 ND2 ASN A 30 9.591 -4.569 -1.048 1.00 0.00 N ATOM 0 H ASN A 30 7.763 -1.035 0.868 1.00 0.00 H new ATOM 0 HA ASN A 30 10.246 -2.112 1.976 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.471 -3.683 1.868 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.939 -3.126 0.294 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.174 -5.271 -1.504 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.922 -4.028 -1.596 1.00 0.00 H new ATOM 279 N LEU A 31 9.854 -1.054 -1.109 1.00 0.00 N ATOM 280 CA LEU A 31 10.547 -0.696 -2.332 1.00 0.00 C ATOM 281 C LEU A 31 11.607 0.352 -2.024 1.00 0.00 C ATOM 282 O LEU A 31 12.801 0.118 -2.204 1.00 0.00 O ATOM 283 CB LEU A 31 9.533 -0.132 -3.338 1.00 0.00 C ATOM 284 CG LEU A 31 9.996 -0.386 -4.768 1.00 0.00 C ATOM 285 CD1 LEU A 31 11.421 0.128 -4.918 1.00 0.00 C ATOM 286 CD2 LEU A 31 9.935 -1.889 -5.087 1.00 0.00 C ATOM 0 H LEU A 31 8.879 -0.758 -1.077 1.00 0.00 H new ATOM 0 HA LEU A 31 11.028 -1.577 -2.757 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.559 -0.594 -3.178 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.408 0.939 -3.175 1.00 0.00 H new ATOM 0 HG LEU A 31 9.342 0.136 -5.466 1.00 0.00 H new ATOM 0 HD11 LEU A 31 11.766 -0.047 -5.937 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.447 1.197 -4.705 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.073 -0.397 -4.219 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.268 -2.057 -6.111 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.583 -2.433 -4.400 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.910 -2.243 -4.976 1.00 0.00 H new ATOM 298 N VAL A 32 11.157 1.503 -1.532 1.00 0.00 N ATOM 299 CA VAL A 32 12.076 2.571 -1.173 1.00 0.00 C ATOM 300 C VAL A 32 13.153 2.005 -0.267 1.00 0.00 C ATOM 301 O VAL A 32 14.281 2.497 -0.240 1.00 0.00 O ATOM 302 CB VAL A 32 11.317 3.688 -0.446 1.00 0.00 C ATOM 303 CG1 VAL A 32 11.093 3.299 1.022 1.00 0.00 C ATOM 304 CG2 VAL A 32 12.128 4.985 -0.511 1.00 0.00 C ATOM 0 H VAL A 32 10.172 1.716 -1.375 1.00 0.00 H new ATOM 0 HA VAL A 32 12.531 2.985 -2.073 1.00 0.00 H new ATOM 0 HB VAL A 32 10.351 3.836 -0.929 1.00 0.00 H new ATOM 0 HG11 VAL A 32 10.553 4.097 1.532 1.00 0.00 H new ATOM 0 HG12 VAL A 32 10.510 2.379 1.070 1.00 0.00 H new ATOM 0 HG13 VAL A 32 12.056 3.144 1.508 1.00 0.00 H new ATOM 0 HG21 VAL A 32 11.588 5.778 0.006 1.00 0.00 H new ATOM 0 HG22 VAL A 32 13.096 4.833 -0.033 1.00 0.00 H new ATOM 0 HG23 VAL A 32 12.279 5.268 -1.553 1.00 0.00 H new HETATM 314 N NH2 A 33 12.855 0.975 0.472 1.00 0.00 N TER 317 NH2 A 33