USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 182 hydrogens (0 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 ASN : amide:sc= -0.0724 K(o=-0.072,f=-1.9!) USER MOD Single : A 1 ASN N :NH3+ -130:sc= 0.0986 (180deg=-0.00502) USER MOD Single : A 5 SER OG : rot 17:sc= 0.237 USER MOD Single : A 10 HIS : no HD1:sc= -0.289 K(o=-0.29,f=-0.91) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 163:sc= -0.0452 (180deg=-0.428) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 9.681 9.259 1.445 1.00 0.00 N ATOM 2 CA ASN A 1 9.754 7.820 1.665 1.00 0.00 C ATOM 3 C ASN A 1 9.837 7.078 0.336 1.00 0.00 C ATOM 4 O ASN A 1 9.751 7.686 -0.732 1.00 0.00 O ATOM 5 CB ASN A 1 8.524 7.344 2.437 1.00 0.00 C ATOM 6 CG ASN A 1 8.605 7.818 3.883 1.00 0.00 C ATOM 7 OD1 ASN A 1 9.688 8.131 4.376 1.00 0.00 O ATOM 8 ND2 ASN A 1 7.515 7.893 4.595 1.00 0.00 N ATOM 0 H1 ASN A 1 10.388 9.737 2.039 1.00 0.00 H new ATOM 0 H2 ASN A 1 9.871 9.467 0.444 1.00 0.00 H new ATOM 0 H3 ASN A 1 8.731 9.601 1.695 1.00 0.00 H new ATOM 0 HA ASN A 1 10.652 7.608 2.246 1.00 0.00 H new ATOM 0 HB2 ASN A 1 7.618 7.729 1.969 1.00 0.00 H new ATOM 0 HB3 ASN A 1 8.462 6.256 2.404 1.00 0.00 H new ATOM 0 HD21 ASN A 1 7.559 8.212 5.563 1.00 0.00 H new ATOM 0 HD22 ASN A 1 6.618 7.633 4.184 1.00 0.00 H new ATOM 15 N LEU A 2 10.007 5.760 0.410 1.00 0.00 N ATOM 16 CA LEU A 2 10.102 4.941 -0.794 1.00 0.00 C ATOM 17 C LEU A 2 8.835 4.113 -0.982 1.00 0.00 C ATOM 18 O LEU A 2 8.446 3.341 -0.104 1.00 0.00 O ATOM 19 CB LEU A 2 11.316 4.011 -0.700 1.00 0.00 C ATOM 20 CG LEU A 2 12.487 4.587 -1.507 1.00 0.00 C ATOM 21 CD1 LEU A 2 12.163 4.562 -3.005 1.00 0.00 C ATOM 22 CD2 LEU A 2 12.749 6.027 -1.066 1.00 0.00 C ATOM 0 H LEU A 2 10.081 5.240 1.284 1.00 0.00 H new ATOM 0 HA LEU A 2 10.218 5.603 -1.652 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.609 3.887 0.343 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.056 3.022 -1.077 1.00 0.00 H new ATOM 0 HG LEU A 2 13.374 3.979 -1.327 1.00 0.00 H new ATOM 0 HD11 LEU A 2 13.002 4.973 -3.566 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.984 3.534 -3.321 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.272 5.160 -3.195 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.581 6.437 -1.639 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.857 6.629 -1.240 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.996 6.043 -0.005 1.00 0.00 H new ATOM 34 N CYS A 3 8.203 4.276 -2.140 1.00 0.00 N ATOM 35 CA CYS A 3 6.983 3.541 -2.456 1.00 0.00 C ATOM 36 C CYS A 3 7.093 2.875 -3.823 1.00 0.00 C ATOM 37 O CYS A 3 6.128 2.300 -4.325 1.00 0.00 O ATOM 38 CB CYS A 3 5.784 4.491 -2.443 1.00 0.00 C ATOM 39 SG CYS A 3 4.805 4.217 -0.945 1.00 0.00 S ATOM 0 H CYS A 3 8.515 4.910 -2.875 1.00 0.00 H new ATOM 0 HA CYS A 3 6.843 2.767 -1.701 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.127 5.525 -2.481 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.168 4.327 -3.327 1.00 0.00 H new ATOM 44 N ALA A 4 8.276 2.956 -4.421 1.00 0.00 N ATOM 45 CA ALA A 4 8.497 2.355 -5.731 1.00 0.00 C ATOM 46 C ALA A 4 8.282 0.846 -5.668 1.00 0.00 C ATOM 47 O ALA A 4 7.718 0.252 -6.586 1.00 0.00 O ATOM 48 CB ALA A 4 9.917 2.651 -6.213 1.00 0.00 C ATOM 0 H ALA A 4 9.089 3.427 -4.025 1.00 0.00 H new ATOM 0 HA ALA A 4 7.782 2.786 -6.432 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.071 2.197 -7.192 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.059 3.729 -6.286 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.635 2.238 -5.505 1.00 0.00 H new ATOM 54 N SER A 5 8.737 0.231 -4.580 1.00 0.00 N ATOM 55 CA SER A 5 8.585 -1.209 -4.422 1.00 0.00 C ATOM 56 C SER A 5 7.111 -1.575 -4.261 1.00 0.00 C ATOM 57 O SER A 5 6.386 -0.953 -3.483 1.00 0.00 O ATOM 58 CB SER A 5 9.364 -1.679 -3.194 1.00 0.00 C ATOM 59 OG SER A 5 8.795 -1.097 -2.029 1.00 0.00 O ATOM 0 H SER A 5 9.207 0.700 -3.806 1.00 0.00 H new ATOM 0 HA SER A 5 8.976 -1.700 -5.313 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.334 -2.766 -3.124 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.412 -1.394 -3.283 1.00 0.00 H new ATOM 0 HG SER A 5 7.898 -0.761 -2.236 1.00 0.00 H new ATOM 65 N LEU A 6 6.683 -2.597 -4.994 1.00 0.00 N ATOM 66 CA LEU A 6 5.298 -3.046 -4.932 1.00 0.00 C ATOM 67 C LEU A 6 4.974 -3.583 -3.546 1.00 0.00 C ATOM 68 O LEU A 6 3.809 -3.717 -3.176 1.00 0.00 O ATOM 69 CB LEU A 6 5.055 -4.142 -5.974 1.00 0.00 C ATOM 70 CG LEU A 6 5.998 -5.321 -5.712 1.00 0.00 C ATOM 71 CD1 LEU A 6 5.237 -6.456 -5.020 1.00 0.00 C ATOM 72 CD2 LEU A 6 6.557 -5.825 -7.044 1.00 0.00 C ATOM 0 H LEU A 6 7.273 -3.128 -5.635 1.00 0.00 H new ATOM 0 HA LEU A 6 4.650 -2.195 -5.143 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.018 -4.476 -5.930 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.220 -3.747 -6.977 1.00 0.00 H new ATOM 0 HG LEU A 6 6.814 -4.992 -5.068 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.915 -7.290 -4.837 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.836 -6.100 -4.071 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.418 -6.787 -5.658 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.229 -6.664 -6.863 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.736 -6.149 -7.684 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.105 -5.021 -7.536 1.00 0.00 H new ATOM 84 N ARG A 7 6.014 -3.892 -2.784 1.00 0.00 N ATOM 85 CA ARG A 7 5.825 -4.416 -1.441 1.00 0.00 C ATOM 86 C ARG A 7 5.073 -3.401 -0.584 1.00 0.00 C ATOM 87 O ARG A 7 4.201 -3.773 0.204 1.00 0.00 O ATOM 88 CB ARG A 7 7.185 -4.726 -0.802 1.00 0.00 C ATOM 89 CG ARG A 7 6.994 -5.535 0.489 1.00 0.00 C ATOM 90 CD ARG A 7 6.944 -7.030 0.161 1.00 0.00 C ATOM 91 NE ARG A 7 8.201 -7.448 -0.447 1.00 0.00 N ATOM 92 CZ ARG A 7 9.262 -7.740 0.298 1.00 0.00 C ATOM 93 NH1 ARG A 7 9.187 -7.659 1.599 1.00 0.00 N ATOM 94 NH2 ARG A 7 10.379 -8.105 -0.269 1.00 0.00 N ATOM 0 H ARG A 7 6.988 -3.790 -3.070 1.00 0.00 H new ATOM 0 HA ARG A 7 5.241 -5.334 -1.501 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.804 -5.286 -1.502 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.712 -3.797 -0.583 1.00 0.00 H new ATOM 0 HG2 ARG A 7 7.812 -5.332 1.181 1.00 0.00 H new ATOM 0 HG3 ARG A 7 6.073 -5.231 0.987 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.761 -7.604 1.069 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.116 -7.235 -0.518 1.00 0.00 H new ATOM 0 HE ARG A 7 8.267 -7.518 -1.462 1.00 0.00 H new ATOM 0 HH11 ARG A 7 8.315 -7.372 2.043 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.001 -7.883 2.172 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.439 -8.167 -1.285 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.193 -8.329 0.304 1.00 0.00 H new ATOM 108 N ALA A 8 5.414 -2.122 -0.743 1.00 0.00 N ATOM 109 CA ALA A 8 4.756 -1.069 0.026 1.00 0.00 C ATOM 110 C ALA A 8 3.265 -1.030 -0.282 1.00 0.00 C ATOM 111 O ALA A 8 2.431 -0.975 0.609 1.00 0.00 O ATOM 112 CB ALA A 8 5.381 0.282 -0.320 1.00 0.00 C ATOM 0 H ALA A 8 6.132 -1.794 -1.389 1.00 0.00 H new ATOM 0 HA ALA A 8 4.889 -1.279 1.087 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.890 1.068 0.254 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.443 0.265 -0.076 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.256 0.479 -1.385 1.00 0.00 H new ATOM 118 N ARG A 9 2.930 -1.080 -1.551 1.00 0.00 N ATOM 119 CA ARG A 9 1.532 -1.038 -1.948 1.00 0.00 C ATOM 120 C ARG A 9 0.764 -2.213 -1.351 1.00 0.00 C ATOM 121 O ARG A 9 -0.384 -2.064 -0.934 1.00 0.00 O ATOM 122 CB ARG A 9 1.420 -1.072 -3.472 1.00 0.00 C ATOM 123 CG ARG A 9 1.936 0.250 -4.045 1.00 0.00 C ATOM 124 CD ARG A 9 1.866 0.205 -5.572 1.00 0.00 C ATOM 125 NE ARG A 9 2.335 1.463 -6.137 1.00 0.00 N ATOM 126 CZ ARG A 9 2.388 1.651 -7.452 1.00 0.00 C ATOM 127 NH1 ARG A 9 2.024 0.695 -8.262 1.00 0.00 N ATOM 128 NH2 ARG A 9 2.801 2.792 -7.933 1.00 0.00 N ATOM 0 H ARG A 9 3.594 -1.149 -2.322 1.00 0.00 H new ATOM 0 HA ARG A 9 1.098 -0.111 -1.573 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.997 -1.905 -3.872 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.383 -1.231 -3.769 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.339 1.080 -3.667 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.963 0.423 -3.722 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.474 -0.619 -5.947 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.841 0.015 -5.890 1.00 0.00 H new ATOM 0 HE ARG A 9 2.628 2.214 -5.512 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.699 -0.196 -7.886 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.064 0.839 -9.271 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.083 3.540 -7.300 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.841 2.935 -8.942 1.00 0.00 H new ATOM 142 N HIS A 10 1.396 -3.380 -1.320 1.00 0.00 N ATOM 143 CA HIS A 10 0.748 -4.570 -0.777 1.00 0.00 C ATOM 144 C HIS A 10 0.732 -4.549 0.751 1.00 0.00 C ATOM 145 O HIS A 10 -0.329 -4.504 1.373 1.00 0.00 O ATOM 146 CB HIS A 10 1.501 -5.810 -1.242 1.00 0.00 C ATOM 147 CG HIS A 10 0.732 -7.041 -0.848 1.00 0.00 C ATOM 148 ND1 HIS A 10 0.810 -7.583 0.424 1.00 0.00 N ATOM 149 CD2 HIS A 10 -0.132 -7.847 -1.548 1.00 0.00 C ATOM 150 CE1 HIS A 10 0.013 -8.666 0.453 1.00 0.00 C ATOM 151 NE2 HIS A 10 -0.585 -8.873 -0.722 1.00 0.00 N ATOM 0 H HIS A 10 2.346 -3.529 -1.660 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.281 -4.587 -1.135 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.635 -5.783 -2.323 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.496 -5.832 -0.798 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.417 -7.707 -2.580 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.126 -9.292 1.322 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.234 -9.622 -0.963 1.00 0.00 H new ATOM 160 N THR A 11 1.920 -4.590 1.342 1.00 0.00 N ATOM 161 CA THR A 11 2.053 -4.582 2.793 1.00 0.00 C ATOM 162 C THR A 11 1.628 -3.242 3.373 1.00 0.00 C ATOM 163 O THR A 11 1.026 -3.184 4.443 1.00 0.00 O ATOM 164 CB THR A 11 3.502 -4.871 3.198 1.00 0.00 C ATOM 165 OG1 THR A 11 3.882 -6.150 2.710 1.00 0.00 O ATOM 166 CG2 THR A 11 3.620 -4.850 4.725 1.00 0.00 C ATOM 0 H THR A 11 2.806 -4.629 0.838 1.00 0.00 H new ATOM 0 HA THR A 11 1.401 -5.361 3.190 1.00 0.00 H new ATOM 0 HB THR A 11 4.157 -4.110 2.774 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.809 -6.336 2.967 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.651 -5.056 5.013 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.327 -3.869 5.099 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.966 -5.611 5.151 1.00 0.00 H new ATOM 174 N ILE A 12 1.979 -2.167 2.676 1.00 0.00 N ATOM 175 CA ILE A 12 1.664 -0.828 3.151 1.00 0.00 C ATOM 176 C ILE A 12 0.574 -0.202 2.283 1.00 0.00 C ATOM 177 O ILE A 12 0.864 0.603 1.399 1.00 0.00 O ATOM 178 CB ILE A 12 2.930 0.054 3.111 1.00 0.00 C ATOM 179 CG1 ILE A 12 4.159 -0.750 3.571 1.00 0.00 C ATOM 180 CG2 ILE A 12 2.762 1.262 4.028 1.00 0.00 C ATOM 181 CD1 ILE A 12 4.155 -0.926 5.094 1.00 0.00 C ATOM 0 H ILE A 12 2.478 -2.197 1.787 1.00 0.00 H new ATOM 0 HA ILE A 12 1.304 -0.896 4.177 1.00 0.00 H new ATOM 0 HB ILE A 12 3.076 0.389 2.084 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.162 -1.727 3.087 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.070 -0.238 3.262 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.662 1.875 3.990 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.907 1.852 3.699 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.597 0.922 5.051 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.033 -1.497 5.397 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.176 0.053 5.573 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.253 -1.459 5.396 1.00 0.00 H new ATOM 193 N PRO A 13 -0.670 -0.554 2.512 1.00 0.00 N ATOM 194 CA PRO A 13 -1.813 -0.004 1.719 1.00 0.00 C ATOM 195 C PRO A 13 -1.931 1.506 1.876 1.00 0.00 C ATOM 196 O PRO A 13 -2.547 2.183 1.061 1.00 0.00 O ATOM 197 CB PRO A 13 -3.043 -0.725 2.287 1.00 0.00 C ATOM 198 CG PRO A 13 -2.631 -1.219 3.632 1.00 0.00 C ATOM 199 CD PRO A 13 -1.138 -1.515 3.538 1.00 0.00 C ATOM 0 HA PRO A 13 -1.690 -0.169 0.648 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.894 -0.049 2.362 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.347 -1.550 1.642 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -2.832 -0.472 4.399 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.189 -2.115 3.905 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.636 -1.362 4.493 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.949 -2.546 3.240 1.00 0.00 H new ATOM 207 N GLN A 14 -1.328 2.038 2.921 1.00 0.00 N ATOM 208 CA GLN A 14 -1.385 3.469 3.154 1.00 0.00 C ATOM 209 C GLN A 14 -0.755 4.214 1.982 1.00 0.00 C ATOM 210 O GLN A 14 -1.139 5.339 1.666 1.00 0.00 O ATOM 211 CB GLN A 14 -0.641 3.812 4.444 1.00 0.00 C ATOM 212 CG GLN A 14 -1.412 3.252 5.639 1.00 0.00 C ATOM 213 CD GLN A 14 -0.579 3.401 6.908 1.00 0.00 C ATOM 214 OE1 GLN A 14 -0.590 4.458 7.539 1.00 0.00 O ATOM 215 NE2 GLN A 14 0.163 2.404 7.308 1.00 0.00 N ATOM 0 H GLN A 14 -0.799 1.510 3.615 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.428 3.772 3.248 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.365 3.394 4.418 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.535 4.893 4.539 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.360 3.779 5.751 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.649 2.202 5.470 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.169 1.530 6.782 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.736 2.499 8.146 1.00 0.00 H new ATOM 224 N CYS A 15 0.210 3.572 1.339 1.00 0.00 N ATOM 225 CA CYS A 15 0.883 4.171 0.199 1.00 0.00 C ATOM 226 C CYS A 15 -0.110 4.429 -0.924 1.00 0.00 C ATOM 227 O CYS A 15 -0.053 5.460 -1.594 1.00 0.00 O ATOM 228 CB CYS A 15 1.997 3.248 -0.302 1.00 0.00 C ATOM 229 SG CYS A 15 2.908 4.085 -1.627 1.00 0.00 S ATOM 0 H CYS A 15 0.542 2.640 1.587 1.00 0.00 H new ATOM 0 HA CYS A 15 1.319 5.119 0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.671 2.994 0.516 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.574 2.313 -0.669 1.00 0.00 H new ATOM 234 N ARG A 16 -1.014 3.474 -1.139 1.00 0.00 N ATOM 235 CA ARG A 16 -1.996 3.611 -2.203 1.00 0.00 C ATOM 236 C ARG A 16 -2.910 4.802 -1.929 1.00 0.00 C ATOM 237 O ARG A 16 -3.302 5.519 -2.850 1.00 0.00 O ATOM 238 CB ARG A 16 -2.829 2.327 -2.332 1.00 0.00 C ATOM 239 CG ARG A 16 -4.124 2.428 -1.513 1.00 0.00 C ATOM 240 CD ARG A 16 -4.752 1.042 -1.371 1.00 0.00 C ATOM 241 NE ARG A 16 -5.185 0.558 -2.671 1.00 0.00 N ATOM 242 CZ ARG A 16 -5.688 -0.659 -2.810 1.00 0.00 C ATOM 243 NH1 ARG A 16 -5.800 -1.438 -1.769 1.00 0.00 N ATOM 244 NH2 ARG A 16 -6.069 -1.075 -3.985 1.00 0.00 N ATOM 0 H ARG A 16 -1.084 2.612 -0.598 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.467 3.781 -3.141 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.070 2.149 -3.380 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.244 1.473 -1.990 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.912 2.844 -0.528 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.823 3.106 -2.002 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.031 0.349 -0.938 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.601 1.086 -0.689 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.100 1.164 -3.487 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.500 -1.109 -0.851 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.187 -2.376 -1.873 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.980 -0.463 -4.796 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.457 -2.012 -4.093 1.00 0.00 H new ATOM 258 N LYS A 17 -3.250 4.999 -0.658 1.00 0.00 N ATOM 259 CA LYS A 17 -4.130 6.100 -0.281 1.00 0.00 C ATOM 260 C LYS A 17 -3.488 7.443 -0.614 1.00 0.00 C ATOM 261 O LYS A 17 -4.151 8.349 -1.119 1.00 0.00 O ATOM 262 CB LYS A 17 -4.441 6.036 1.216 1.00 0.00 C ATOM 263 CG LYS A 17 -5.346 4.835 1.501 1.00 0.00 C ATOM 264 CD LYS A 17 -5.666 4.780 2.997 1.00 0.00 C ATOM 265 CE LYS A 17 -6.627 3.620 3.272 1.00 0.00 C ATOM 266 NZ LYS A 17 -5.963 2.330 2.922 1.00 0.00 N ATOM 0 H LYS A 17 -2.934 4.419 0.119 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.057 6.005 -0.847 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.516 5.951 1.787 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.929 6.956 1.536 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.267 4.915 0.924 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.854 3.914 1.189 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.749 4.650 3.571 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.113 5.721 3.319 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.920 3.617 4.322 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.539 3.742 2.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.479 1.543 3.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.964 2.208 1.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.982 2.339 3.268 1.00 0.00 H new ATOM 280 N PHE A 18 -2.196 7.560 -0.338 1.00 0.00 N ATOM 281 CA PHE A 18 -1.475 8.792 -0.626 1.00 0.00 C ATOM 282 C PHE A 18 -1.325 8.988 -2.132 1.00 0.00 C ATOM 283 O PHE A 18 -1.406 10.111 -2.633 1.00 0.00 O ATOM 284 CB PHE A 18 -0.095 8.762 0.029 1.00 0.00 C ATOM 285 CG PHE A 18 -0.229 9.126 1.487 1.00 0.00 C ATOM 286 CD1 PHE A 18 -0.004 8.165 2.480 1.00 0.00 C ATOM 287 CD2 PHE A 18 -0.583 10.433 1.843 1.00 0.00 C ATOM 288 CE1 PHE A 18 -0.135 8.513 3.830 1.00 0.00 C ATOM 289 CE2 PHE A 18 -0.712 10.781 3.190 1.00 0.00 C ATOM 290 CZ PHE A 18 -0.488 9.821 4.184 1.00 0.00 C ATOM 0 H PHE A 18 -1.630 6.823 0.082 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.047 9.625 -0.219 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.347 7.771 -0.071 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.574 9.461 -0.473 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.270 7.157 2.205 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.757 11.173 1.076 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.036 7.773 4.598 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.984 11.790 3.464 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.588 10.090 5.225 1.00 0.00 H new ATOM 300 N GLY A 19 -1.098 7.889 -2.845 1.00 0.00 N ATOM 301 CA GLY A 19 -0.928 7.947 -4.294 1.00 0.00 C ATOM 302 C GLY A 19 -2.177 8.497 -4.974 1.00 0.00 C ATOM 303 O GLY A 19 -2.083 9.286 -5.914 1.00 0.00 O ATOM 0 H GLY A 19 -1.028 6.953 -2.447 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.071 8.576 -4.537 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.711 6.950 -4.678 1.00 0.00 H new ATOM 307 N ARG A 20 -3.342 8.072 -4.492 1.00 0.00 N ATOM 308 CA ARG A 20 -4.608 8.525 -5.059 1.00 0.00 C ATOM 309 C ARG A 20 -5.402 9.314 -4.023 1.00 0.00 C ATOM 310 O ARG A 20 -5.635 8.839 -2.911 1.00 0.00 O ATOM 311 CB ARG A 20 -5.428 7.319 -5.522 1.00 0.00 C ATOM 312 CG ARG A 20 -4.728 6.651 -6.708 1.00 0.00 C ATOM 313 CD ARG A 20 -5.468 5.367 -7.080 1.00 0.00 C ATOM 314 NE ARG A 20 -4.839 4.739 -8.236 1.00 0.00 N ATOM 315 CZ ARG A 20 -5.245 3.554 -8.681 1.00 0.00 C ATOM 316 NH1 ARG A 20 -6.220 2.929 -8.078 1.00 0.00 N ATOM 317 NH2 ARG A 20 -4.669 3.015 -9.721 1.00 0.00 N ATOM 0 H ARG A 20 -3.435 7.418 -3.715 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.398 9.172 -5.911 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.541 6.607 -4.704 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.431 7.636 -5.809 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.706 7.330 -7.560 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.693 6.426 -6.453 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.463 4.678 -6.235 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.511 5.591 -7.302 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.074 5.217 -8.712 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.670 3.350 -7.265 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.531 2.020 -8.420 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.907 3.503 -10.192 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.981 2.106 -10.062 1.00 0.00 H new ATOM 331 N ARG A 21 -5.817 10.520 -4.401 1.00 0.00 N ATOM 332 CA ARG A 21 -6.589 11.378 -3.507 1.00 0.00 C ATOM 333 C ARG A 21 -6.082 11.264 -2.071 1.00 0.00 C ATOM 334 O ARG A 21 -4.953 11.647 -1.769 1.00 0.00 O ATOM 335 CB ARG A 21 -8.068 10.994 -3.563 1.00 0.00 C ATOM 336 CG ARG A 21 -8.871 11.925 -2.652 1.00 0.00 C ATOM 337 CD ARG A 21 -10.366 11.690 -2.874 1.00 0.00 C ATOM 338 NE ARG A 21 -10.727 10.328 -2.499 1.00 0.00 N ATOM 339 CZ ARG A 21 -11.940 9.847 -2.751 1.00 0.00 C ATOM 340 NH1 ARG A 21 -12.831 10.599 -3.340 1.00 0.00 N ATOM 341 NH2 ARG A 21 -12.243 8.626 -2.408 1.00 0.00 N ATOM 0 H ARG A 21 -5.632 10.925 -5.319 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.469 12.410 -3.836 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -8.435 11.065 -4.587 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.198 9.959 -3.248 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.614 11.741 -1.609 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.620 12.964 -2.864 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.944 12.402 -2.285 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.617 11.865 -3.920 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.038 9.735 -2.036 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.596 11.555 -3.606 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -13.762 10.230 -3.534 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.549 8.039 -1.946 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.174 8.258 -2.602 1.00 0.00 H new TER 355 ARG A 21