USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 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 Set 1.1: A 19 ASN : amide:sc= 0.0756 K(o=1.8,f=-2.6!) USER MOD Set 1.2: A 22 GLN : amide:sc= 1.75 K(o=1.8,f=-5.5!) USER MOD Set 2.1: A 7 TYR OH : rot -23:sc= 2.11 USER MOD Set 2.2: A 11 GLN : amide:sc= 0.966 X(o=3.9,f=4) USER MOD Set 2.3: A 14 GLN : amide:sc= 0.815 X(o=3.9,f=4.2) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -156:sc= 0.12 (180deg=-0.225) USER MOD Single : A 20 LYS NZ :NH3+ -121:sc= 0.339 (180deg=-0.225) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.676 7.346 -1.157 1.00 10.00 N ATOM 2 CA PHE A 1 1.280 7.486 0.180 1.00 10.00 C ATOM 3 C PHE A 1 0.305 6.983 1.244 1.00 10.00 C ATOM 4 O PHE A 1 -0.699 7.634 1.525 1.00 10.00 O ATOM 5 CB PHE A 1 1.690 8.941 0.434 1.00 10.00 C ATOM 6 CG PHE A 1 2.528 9.159 1.680 1.00 10.00 C ATOM 7 CD1 PHE A 1 1.912 9.275 2.941 1.00 10.00 C ATOM 8 CD2 PHE A 1 3.919 9.343 1.565 1.00 10.00 C ATOM 9 CE1 PHE A 1 2.680 9.582 4.076 1.00 10.00 C ATOM 10 CE2 PHE A 1 4.682 9.672 2.696 1.00 10.00 C ATOM 11 CZ PHE A 1 4.062 9.804 3.950 1.00 10.00 C ATOM 0 H1 PHE A 1 1.343 7.690 -1.877 1.00 10.00 H new ATOM 0 H2 PHE A 1 0.458 6.345 -1.336 1.00 10.00 H new ATOM 0 H3 PHE A 1 -0.200 7.905 -1.202 1.00 10.00 H new ATOM 0 HA PHE A 1 2.183 6.878 0.232 1.00 10.00 H new ATOM 0 HB2 PHE A 1 2.248 9.302 -0.430 1.00 10.00 H new ATOM 0 HB3 PHE A 1 0.789 9.550 0.508 1.00 10.00 H new ATOM 0 HD1 PHE A 1 0.846 9.128 3.036 1.00 10.00 H new ATOM 0 HD2 PHE A 1 4.400 9.231 0.605 1.00 10.00 H new ATOM 0 HE1 PHE A 1 2.209 9.647 5.046 1.00 10.00 H new ATOM 0 HE2 PHE A 1 5.747 9.824 2.602 1.00 10.00 H new ATOM 0 HZ PHE A 1 4.647 10.076 4.816 1.00 10.00 H new ATOM 23 N VAL A 2 0.579 5.806 1.804 1.00 10.00 N ATOM 24 CA VAL A 2 -0.337 5.112 2.699 1.00 10.00 C ATOM 25 C VAL A 2 0.099 5.322 4.158 1.00 10.00 C ATOM 26 O VAL A 2 1.270 5.104 4.487 1.00 10.00 O ATOM 27 CB VAL A 2 -0.381 3.618 2.325 1.00 10.00 C ATOM 28 CG1 VAL A 2 -1.450 2.882 3.142 1.00 10.00 C ATOM 29 CG2 VAL A 2 -0.697 3.422 0.835 1.00 10.00 C ATOM 0 H VAL A 2 1.453 5.305 1.646 1.00 10.00 H new ATOM 0 HA VAL A 2 -1.343 5.518 2.594 1.00 10.00 H new ATOM 0 HB VAL A 2 0.605 3.209 2.545 1.00 10.00 H new ATOM 0 HG11 VAL A 2 -1.462 1.829 2.860 1.00 10.00 H new ATOM 0 HG12 VAL A 2 -1.222 2.971 4.204 1.00 10.00 H new ATOM 0 HG13 VAL A 2 -2.427 3.322 2.943 1.00 10.00 H new ATOM 0 HG21 VAL A 2 -0.720 2.357 0.605 1.00 10.00 H new ATOM 0 HG22 VAL A 2 -1.667 3.864 0.608 1.00 10.00 H new ATOM 0 HG23 VAL A 2 0.072 3.906 0.233 1.00 10.00 H new ATOM 39 N PRO A 3 -0.808 5.705 5.070 1.00 10.00 N ATOM 40 CA PRO A 3 -0.501 5.805 6.488 1.00 10.00 C ATOM 41 C PRO A 3 -0.513 4.413 7.133 1.00 10.00 C ATOM 42 O PRO A 3 -1.290 4.151 8.046 1.00 10.00 O ATOM 43 CB PRO A 3 -1.574 6.744 7.048 1.00 10.00 C ATOM 44 CG PRO A 3 -2.792 6.404 6.190 1.00 10.00 C ATOM 45 CD PRO A 3 -2.180 6.119 4.816 1.00 10.00 C ATOM 0 HA PRO A 3 0.495 6.198 6.693 1.00 10.00 H new ATOM 0 HB2 PRO A 3 -1.760 6.562 8.107 1.00 10.00 H new ATOM 0 HB3 PRO A 3 -1.288 7.791 6.950 1.00 10.00 H new ATOM 0 HG2 PRO A 3 -3.330 5.540 6.579 1.00 10.00 H new ATOM 0 HG3 PRO A 3 -3.502 7.231 6.152 1.00 10.00 H new ATOM 0 HD2 PRO A 3 -2.734 5.338 4.296 1.00 10.00 H new ATOM 0 HD3 PRO A 3 -2.210 7.006 4.183 1.00 10.00 H new ATOM 53 N ILE A 4 0.372 3.525 6.669 1.00 10.00 N ATOM 54 CA ILE A 4 0.604 2.227 7.303 1.00 10.00 C ATOM 55 C ILE A 4 1.416 2.453 8.577 1.00 10.00 C ATOM 56 O ILE A 4 0.884 2.472 9.682 1.00 10.00 O ATOM 57 CB ILE A 4 1.287 1.230 6.336 1.00 10.00 C ATOM 58 CG1 ILE A 4 2.165 1.906 5.260 1.00 10.00 C ATOM 59 CG2 ILE A 4 0.222 0.353 5.666 1.00 10.00 C ATOM 60 CD1 ILE A 4 3.261 0.974 4.744 1.00 10.00 C ATOM 0 H ILE A 4 0.947 3.688 5.843 1.00 10.00 H new ATOM 0 HA ILE A 4 -0.350 1.769 7.565 1.00 10.00 H new ATOM 0 HB ILE A 4 1.961 0.624 6.941 1.00 10.00 H new ATOM 0 HG12 ILE A 4 1.537 2.223 4.427 1.00 10.00 H new ATOM 0 HG13 ILE A 4 2.620 2.805 5.676 1.00 10.00 H new ATOM 0 HG21 ILE A 4 0.704 -0.349 4.985 1.00 10.00 H new ATOM 0 HG22 ILE A 4 -0.326 -0.200 6.429 1.00 10.00 H new ATOM 0 HG23 ILE A 4 -0.470 0.983 5.107 1.00 10.00 H new ATOM 0 HD11 ILE A 4 3.853 1.492 3.989 1.00 10.00 H new ATOM 0 HD12 ILE A 4 3.906 0.678 5.571 1.00 10.00 H new ATOM 0 HD13 ILE A 4 2.806 0.087 4.303 1.00 10.00 H new ATOM 72 N PHE A 5 2.714 2.676 8.393 1.00 10.00 N ATOM 73 CA PHE A 5 3.639 3.148 9.411 1.00 10.00 C ATOM 74 C PHE A 5 4.116 4.524 8.946 1.00 10.00 C ATOM 75 O PHE A 5 5.226 4.934 9.273 1.00 10.00 O ATOM 76 CB PHE A 5 4.824 2.172 9.523 1.00 10.00 C ATOM 77 CG PHE A 5 4.488 0.707 9.298 1.00 10.00 C ATOM 78 CD1 PHE A 5 3.430 0.104 10.004 1.00 10.00 C ATOM 79 CD2 PHE A 5 5.163 -0.020 8.296 1.00 10.00 C ATOM 80 CE1 PHE A 5 3.024 -1.203 9.684 1.00 10.00 C ATOM 81 CE2 PHE A 5 4.760 -1.328 7.982 1.00 10.00 C ATOM 82 CZ PHE A 5 3.684 -1.917 8.667 1.00 10.00 C ATOM 0 H PHE A 5 3.166 2.525 7.491 1.00 10.00 H new ATOM 0 HA PHE A 5 3.169 3.210 10.393 1.00 10.00 H new ATOM 0 HB2 PHE A 5 5.585 2.467 8.801 1.00 10.00 H new ATOM 0 HB3 PHE A 5 5.267 2.277 10.513 1.00 10.00 H new ATOM 0 HD1 PHE A 5 2.930 0.646 10.793 1.00 10.00 H new ATOM 0 HD2 PHE A 5 5.991 0.430 7.769 1.00 10.00 H new ATOM 0 HE1 PHE A 5 2.205 -1.660 10.219 1.00 10.00 H new ATOM 0 HE2 PHE A 5 5.278 -1.882 7.213 1.00 10.00 H new ATOM 0 HZ PHE A 5 3.364 -2.917 8.413 1.00 10.00 H new ATOM 92 N THR A 6 3.278 5.208 8.152 1.00 10.00 N ATOM 93 CA THR A 6 3.631 6.389 7.378 1.00 10.00 C ATOM 94 C THR A 6 4.552 5.933 6.241 1.00 10.00 C ATOM 95 O THR A 6 5.734 5.703 6.468 1.00 10.00 O ATOM 96 CB THR A 6 4.260 7.491 8.249 1.00 10.00 C ATOM 97 OG1 THR A 6 3.450 7.706 9.384 1.00 10.00 O ATOM 98 CG2 THR A 6 4.368 8.806 7.477 1.00 10.00 C ATOM 0 H THR A 6 2.302 4.937 8.033 1.00 10.00 H new ATOM 0 HA THR A 6 2.734 6.848 6.962 1.00 10.00 H new ATOM 0 HB THR A 6 5.259 7.166 8.541 1.00 10.00 H new ATOM 0 HG1 THR A 6 3.848 8.406 9.942 1.00 10.00 H new ATOM 0 HG21 THR A 6 4.816 9.567 8.116 1.00 10.00 H new ATOM 0 HG22 THR A 6 4.992 8.660 6.595 1.00 10.00 H new ATOM 0 HG23 THR A 6 3.374 9.130 7.169 1.00 10.00 H new ATOM 106 N TYR A 7 4.024 5.778 5.019 1.00 10.00 N ATOM 107 CA TYR A 7 4.783 5.275 3.871 1.00 10.00 C ATOM 108 C TYR A 7 6.147 5.961 3.674 1.00 10.00 C ATOM 109 O TYR A 7 7.088 5.334 3.188 1.00 10.00 O ATOM 110 CB TYR A 7 3.916 5.355 2.608 1.00 10.00 C ATOM 111 CG TYR A 7 4.599 4.838 1.358 1.00 10.00 C ATOM 112 CD1 TYR A 7 5.012 3.495 1.301 1.00 10.00 C ATOM 113 CD2 TYR A 7 4.948 5.718 0.318 1.00 10.00 C ATOM 114 CE1 TYR A 7 5.872 3.064 0.278 1.00 10.00 C ATOM 115 CE2 TYR A 7 5.742 5.264 -0.747 1.00 10.00 C ATOM 116 CZ TYR A 7 6.271 3.962 -0.723 1.00 10.00 C ATOM 117 OH TYR A 7 7.287 3.632 -1.571 1.00 10.00 O ATOM 0 H TYR A 7 3.053 6.000 4.800 1.00 10.00 H new ATOM 0 HA TYR A 7 5.027 4.233 4.079 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.001 4.786 2.771 1.00 10.00 H new ATOM 0 HB3 TYR A 7 3.622 6.392 2.447 1.00 10.00 H new ATOM 0 HD1 TYR A 7 4.667 2.793 2.046 1.00 10.00 H new ATOM 0 HD2 TYR A 7 4.606 6.742 0.339 1.00 10.00 H new ATOM 0 HE1 TYR A 7 6.225 2.044 0.262 1.00 10.00 H new ATOM 0 HE2 TYR A 7 5.946 5.915 -1.584 1.00 10.00 H new ATOM 0 HH TYR A 7 7.856 2.953 -1.151 1.00 10.00 H new ATOM 127 N GLY A 8 6.276 7.226 4.087 1.00 10.00 N ATOM 128 CA GLY A 8 7.547 7.938 4.164 1.00 10.00 C ATOM 129 C GLY A 8 8.673 7.090 4.774 1.00 10.00 C ATOM 130 O GLY A 8 9.806 7.121 4.298 1.00 10.00 O ATOM 0 H GLY A 8 5.480 7.792 4.382 1.00 10.00 H new ATOM 0 HA2 GLY A 8 7.840 8.256 3.164 1.00 10.00 H new ATOM 0 HA3 GLY A 8 7.416 8.841 4.760 1.00 10.00 H new ATOM 134 N GLU A 9 8.361 6.306 5.809 1.00 10.00 N ATOM 135 CA GLU A 9 9.281 5.355 6.415 1.00 10.00 C ATOM 136 C GLU A 9 9.825 4.396 5.350 1.00 10.00 C ATOM 137 O GLU A 9 11.032 4.184 5.248 1.00 10.00 O ATOM 138 CB GLU A 9 8.538 4.590 7.521 1.00 10.00 C ATOM 139 CG GLU A 9 9.463 3.661 8.318 1.00 10.00 C ATOM 140 CD GLU A 9 8.666 2.829 9.315 1.00 10.00 C ATOM 141 OE1 GLU A 9 8.099 1.808 8.868 1.00 10.00 O ATOM 142 OE2 GLU A 9 8.628 3.233 10.497 1.00 10.00 O ATOM 0 H GLU A 9 7.443 6.319 6.254 1.00 10.00 H new ATOM 0 HA GLU A 9 10.131 5.880 6.852 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.072 5.303 8.201 1.00 10.00 H new ATOM 0 HB3 GLU A 9 7.735 4.003 7.075 1.00 10.00 H new ATOM 0 HG2 GLU A 9 10.000 3.003 7.635 1.00 10.00 H new ATOM 0 HG3 GLU A 9 10.211 4.252 8.846 1.00 10.00 H new ATOM 149 N LEU A 10 8.928 3.810 4.555 1.00 10.00 N ATOM 150 CA LEU A 10 9.314 2.856 3.531 1.00 10.00 C ATOM 151 C LEU A 10 10.058 3.563 2.403 1.00 10.00 C ATOM 152 O LEU A 10 11.024 3.011 1.891 1.00 10.00 O ATOM 153 CB LEU A 10 8.114 2.054 3.020 1.00 10.00 C ATOM 154 CG LEU A 10 7.351 1.279 4.110 1.00 10.00 C ATOM 155 CD1 LEU A 10 6.427 0.262 3.431 1.00 10.00 C ATOM 156 CD2 LEU A 10 8.273 0.523 5.077 1.00 10.00 C ATOM 0 H LEU A 10 7.925 3.985 4.607 1.00 10.00 H new ATOM 0 HA LEU A 10 9.995 2.132 3.977 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.422 2.736 2.525 1.00 10.00 H new ATOM 0 HB3 LEU A 10 8.460 1.348 2.265 1.00 10.00 H new ATOM 0 HG LEU A 10 6.797 2.012 4.696 1.00 10.00 H new ATOM 0 HD11 LEU A 10 5.879 -0.296 4.191 1.00 10.00 H new ATOM 0 HD12 LEU A 10 5.722 0.785 2.786 1.00 10.00 H new ATOM 0 HD13 LEU A 10 7.022 -0.428 2.833 1.00 10.00 H new ATOM 0 HD21 LEU A 10 7.671 -0.001 5.819 1.00 10.00 H new ATOM 0 HD22 LEU A 10 8.871 -0.198 4.520 1.00 10.00 H new ATOM 0 HD23 LEU A 10 8.932 1.231 5.579 1.00 10.00 H new ATOM 168 N GLN A 11 9.673 4.790 2.034 1.00 10.00 N ATOM 169 CA GLN A 11 10.493 5.591 1.124 1.00 10.00 C ATOM 170 C GLN A 11 11.921 5.704 1.668 1.00 10.00 C ATOM 171 O GLN A 11 12.883 5.410 0.960 1.00 10.00 O ATOM 172 CB GLN A 11 9.883 6.981 0.905 1.00 10.00 C ATOM 173 CG GLN A 11 8.722 6.936 -0.094 1.00 10.00 C ATOM 174 CD GLN A 11 9.212 6.870 -1.542 1.00 10.00 C ATOM 175 OE1 GLN A 11 10.018 7.689 -1.966 1.00 10.00 O ATOM 176 NE2 GLN A 11 8.729 5.914 -2.330 1.00 10.00 N ATOM 0 H GLN A 11 8.814 5.242 2.346 1.00 10.00 H new ATOM 0 HA GLN A 11 10.523 5.089 0.157 1.00 10.00 H new ATOM 0 HB2 GLN A 11 9.530 7.378 1.857 1.00 10.00 H new ATOM 0 HB3 GLN A 11 10.651 7.663 0.541 1.00 10.00 H new ATOM 0 HG2 GLN A 11 8.096 6.069 0.117 1.00 10.00 H new ATOM 0 HG3 GLN A 11 8.097 7.819 0.037 1.00 10.00 H new ATOM 0 HE21 GLN A 11 8.058 5.240 -1.961 1.00 10.00 H new ATOM 0 HE22 GLN A 11 9.029 5.855 -3.303 1.00 10.00 H new ATOM 185 N ARG A 12 12.071 6.096 2.935 1.00 10.00 N ATOM 186 CA ARG A 12 13.389 6.215 3.539 1.00 10.00 C ATOM 187 C ARG A 12 14.139 4.884 3.459 1.00 10.00 C ATOM 188 O ARG A 12 15.307 4.857 3.062 1.00 10.00 O ATOM 189 CB ARG A 12 13.283 6.754 4.973 1.00 10.00 C ATOM 190 CG ARG A 12 14.651 7.210 5.498 1.00 10.00 C ATOM 191 CD ARG A 12 15.449 6.097 6.196 1.00 10.00 C ATOM 192 NE ARG A 12 16.852 6.491 6.378 1.00 10.00 N ATOM 193 CZ ARG A 12 17.765 6.559 5.398 1.00 10.00 C ATOM 194 NH1 ARG A 12 17.455 6.218 4.141 1.00 10.00 N ATOM 195 NH2 ARG A 12 19.003 6.974 5.686 1.00 10.00 N ATOM 0 H ARG A 12 11.297 6.334 3.555 1.00 10.00 H new ATOM 0 HA ARG A 12 13.975 6.941 2.975 1.00 10.00 H new ATOM 0 HB2 ARG A 12 12.584 7.590 4.999 1.00 10.00 H new ATOM 0 HB3 ARG A 12 12.880 5.980 5.626 1.00 10.00 H new ATOM 0 HG2 ARG A 12 15.238 7.598 4.666 1.00 10.00 H new ATOM 0 HG3 ARG A 12 14.506 8.033 6.197 1.00 10.00 H new ATOM 0 HD2 ARG A 12 15.001 5.876 7.165 1.00 10.00 H new ATOM 0 HD3 ARG A 12 15.398 5.182 5.605 1.00 10.00 H new ATOM 0 HE ARG A 12 17.155 6.731 7.322 1.00 10.00 H new ATOM 0 HH11 ARG A 12 16.512 5.900 3.917 1.00 10.00 H new ATOM 0 HH12 ARG A 12 18.162 6.276 3.408 1.00 10.00 H new ATOM 0 HH21 ARG A 12 19.244 7.234 6.642 1.00 10.00 H new ATOM 0 HH22 ARG A 12 19.706 7.030 4.949 1.00 10.00 H new ATOM 209 N MET A 13 13.482 3.784 3.840 1.00 10.00 N ATOM 210 CA MET A 13 14.067 2.453 3.758 1.00 10.00 C ATOM 211 C MET A 13 14.538 2.166 2.329 1.00 10.00 C ATOM 212 O MET A 13 15.675 1.751 2.119 1.00 10.00 O ATOM 213 CB MET A 13 13.066 1.399 4.256 1.00 10.00 C ATOM 214 CG MET A 13 13.678 -0.008 4.298 1.00 10.00 C ATOM 215 SD MET A 13 15.103 -0.214 5.400 1.00 10.00 S ATOM 216 CE MET A 13 15.523 -1.934 5.050 1.00 10.00 C ATOM 0 H MET A 13 12.532 3.797 4.212 1.00 10.00 H new ATOM 0 HA MET A 13 14.942 2.405 4.406 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.719 1.672 5.253 1.00 10.00 H new ATOM 0 HB3 MET A 13 12.192 1.394 3.604 1.00 10.00 H new ATOM 0 HG2 MET A 13 12.903 -0.712 4.601 1.00 10.00 H new ATOM 0 HG3 MET A 13 13.981 -0.283 3.288 1.00 10.00 H new ATOM 0 HE1 MET A 13 16.386 -2.227 5.649 1.00 10.00 H new ATOM 0 HE2 MET A 13 14.675 -2.573 5.298 1.00 10.00 H new ATOM 0 HE3 MET A 13 15.762 -2.042 3.992 1.00 10.00 H new ATOM 226 N GLN A 14 13.672 2.405 1.345 1.00 10.00 N ATOM 227 CA GLN A 14 13.986 2.244 -0.066 1.00 10.00 C ATOM 228 C GLN A 14 15.233 3.058 -0.422 1.00 10.00 C ATOM 229 O GLN A 14 16.114 2.535 -1.096 1.00 10.00 O ATOM 230 CB GLN A 14 12.784 2.641 -0.934 1.00 10.00 C ATOM 231 CG GLN A 14 11.615 1.647 -0.818 1.00 10.00 C ATOM 232 CD GLN A 14 10.273 2.281 -1.191 1.00 10.00 C ATOM 233 OE1 GLN A 14 9.239 1.999 -0.590 1.00 10.00 O ATOM 234 NE2 GLN A 14 10.260 3.155 -2.194 1.00 10.00 N ATOM 0 H GLN A 14 12.717 2.721 1.514 1.00 10.00 H new ATOM 0 HA GLN A 14 14.201 1.194 -0.266 1.00 10.00 H new ATOM 0 HB2 GLN A 14 12.442 3.634 -0.642 1.00 10.00 H new ATOM 0 HB3 GLN A 14 13.099 2.706 -1.976 1.00 10.00 H new ATOM 0 HG2 GLN A 14 11.803 0.792 -1.467 1.00 10.00 H new ATOM 0 HG3 GLN A 14 11.564 1.268 0.203 1.00 10.00 H new ATOM 0 HE21 GLN A 14 11.125 3.381 -2.685 1.00 10.00 H new ATOM 0 HE22 GLN A 14 9.385 3.599 -2.472 1.00 10.00 H new ATOM 243 N GLU A 15 15.339 4.310 0.037 1.00 10.00 N ATOM 244 CA GLU A 15 16.515 5.129 -0.235 1.00 10.00 C ATOM 245 C GLU A 15 17.791 4.465 0.300 1.00 10.00 C ATOM 246 O GLU A 15 18.755 4.293 -0.451 1.00 10.00 O ATOM 247 CB GLU A 15 16.331 6.546 0.321 1.00 10.00 C ATOM 248 CG GLU A 15 15.263 7.322 -0.463 1.00 10.00 C ATOM 249 CD GLU A 15 14.936 8.647 0.216 1.00 10.00 C ATOM 250 OE1 GLU A 15 15.735 9.589 0.028 1.00 10.00 O ATOM 251 OE2 GLU A 15 13.906 8.688 0.923 1.00 10.00 O ATOM 0 H GLU A 15 14.624 4.773 0.597 1.00 10.00 H new ATOM 0 HA GLU A 15 16.629 5.213 -1.316 1.00 10.00 H new ATOM 0 HB2 GLU A 15 16.045 6.492 1.372 1.00 10.00 H new ATOM 0 HB3 GLU A 15 17.279 7.082 0.276 1.00 10.00 H new ATOM 0 HG2 GLU A 15 15.616 7.507 -1.478 1.00 10.00 H new ATOM 0 HG3 GLU A 15 14.359 6.719 -0.545 1.00 10.00 H new ATOM 258 N LYS A 16 17.821 4.081 1.584 1.00 10.00 N ATOM 259 CA LYS A 16 19.020 3.422 2.109 1.00 10.00 C ATOM 260 C LYS A 16 19.285 2.092 1.396 1.00 10.00 C ATOM 261 O LYS A 16 20.438 1.768 1.128 1.00 10.00 O ATOM 262 CB LYS A 16 19.040 3.279 3.640 1.00 10.00 C ATOM 263 CG LYS A 16 17.783 2.648 4.242 1.00 10.00 C ATOM 264 CD LYS A 16 17.859 2.532 5.771 1.00 10.00 C ATOM 265 CE LYS A 16 18.915 1.534 6.265 1.00 10.00 C ATOM 266 NZ LYS A 16 18.715 0.191 5.692 1.00 10.00 N ATOM 0 H LYS A 16 17.062 4.209 2.253 1.00 10.00 H new ATOM 0 HA LYS A 16 19.849 4.093 1.883 1.00 10.00 H new ATOM 0 HB2 LYS A 16 19.903 2.677 3.923 1.00 10.00 H new ATOM 0 HB3 LYS A 16 19.181 4.266 4.081 1.00 10.00 H new ATOM 0 HG2 LYS A 16 16.914 3.246 3.969 1.00 10.00 H new ATOM 0 HG3 LYS A 16 17.636 1.657 3.812 1.00 10.00 H new ATOM 0 HD2 LYS A 16 18.077 3.514 6.190 1.00 10.00 H new ATOM 0 HD3 LYS A 16 16.883 2.232 6.152 1.00 10.00 H new ATOM 0 HE2 LYS A 16 19.908 1.897 6.001 1.00 10.00 H new ATOM 0 HE3 LYS A 16 18.876 1.474 7.353 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 19.146 -0.520 6.316 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 17.697 0.000 5.602 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 19.161 0.144 4.753 1.00 10.00 H new ATOM 280 N GLU A 17 18.237 1.332 1.067 1.00 10.00 N ATOM 281 CA GLU A 17 18.375 0.081 0.333 1.00 10.00 C ATOM 282 C GLU A 17 19.030 0.339 -1.029 1.00 10.00 C ATOM 283 O GLU A 17 19.977 -0.346 -1.410 1.00 10.00 O ATOM 284 CB GLU A 17 16.998 -0.589 0.199 1.00 10.00 C ATOM 285 CG GLU A 17 17.094 -2.040 -0.294 1.00 10.00 C ATOM 286 CD GLU A 17 17.805 -2.942 0.711 1.00 10.00 C ATOM 287 OE1 GLU A 17 17.265 -3.080 1.830 1.00 10.00 O ATOM 288 OE2 GLU A 17 18.880 -3.466 0.348 1.00 10.00 O ATOM 0 H GLU A 17 17.274 1.570 1.303 1.00 10.00 H new ATOM 0 HA GLU A 17 19.026 -0.602 0.878 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.493 -0.570 1.165 1.00 10.00 H new ATOM 0 HB3 GLU A 17 16.384 -0.014 -0.494 1.00 10.00 H new ATOM 0 HG2 GLU A 17 16.092 -2.426 -0.481 1.00 10.00 H new ATOM 0 HG3 GLU A 17 17.628 -2.065 -1.244 1.00 10.00 H new ATOM 295 N ARG A 18 18.540 1.346 -1.754 1.00 10.00 N ATOM 296 CA ARG A 18 19.099 1.778 -3.028 1.00 10.00 C ATOM 297 C ARG A 18 20.585 2.088 -2.832 1.00 10.00 C ATOM 298 O ARG A 18 21.432 1.543 -3.534 1.00 10.00 O ATOM 299 CB ARG A 18 18.298 2.985 -3.551 1.00 10.00 C ATOM 300 CG ARG A 18 18.388 3.221 -5.067 1.00 10.00 C ATOM 301 CD ARG A 18 19.798 3.477 -5.606 1.00 10.00 C ATOM 302 NE ARG A 18 20.493 4.532 -4.854 1.00 10.00 N ATOM 303 CZ ARG A 18 21.782 4.848 -5.041 1.00 10.00 C ATOM 304 NH1 ARG A 18 22.488 4.269 -6.015 1.00 10.00 N ATOM 305 NH2 ARG A 18 22.384 5.738 -4.248 1.00 10.00 N ATOM 0 H ARG A 18 17.729 1.892 -1.463 1.00 10.00 H new ATOM 0 HA ARG A 18 19.023 0.994 -3.782 1.00 10.00 H new ATOM 0 HB2 ARG A 18 17.250 2.850 -3.282 1.00 10.00 H new ATOM 0 HB3 ARG A 18 18.646 3.882 -3.038 1.00 10.00 H new ATOM 0 HG2 ARG A 18 17.973 2.353 -5.579 1.00 10.00 H new ATOM 0 HG3 ARG A 18 17.758 4.073 -5.324 1.00 10.00 H new ATOM 0 HD2 ARG A 18 20.378 2.555 -5.557 1.00 10.00 H new ATOM 0 HD3 ARG A 18 19.738 3.760 -6.657 1.00 10.00 H new ATOM 0 HE ARG A 18 19.966 5.051 -4.152 1.00 10.00 H new ATOM 0 HH11 ARG A 18 22.047 3.580 -6.624 1.00 10.00 H new ATOM 0 HH12 ARG A 18 23.468 4.516 -6.150 1.00 10.00 H new ATOM 0 HH21 ARG A 18 21.862 6.183 -3.493 1.00 10.00 H new ATOM 0 HH22 ARG A 18 23.365 5.973 -4.397 1.00 10.00 H new ATOM 319 N ASN A 19 20.912 2.918 -1.835 1.00 10.00 N ATOM 320 CA ASN A 19 22.300 3.256 -1.543 1.00 10.00 C ATOM 321 C ASN A 19 23.141 2.017 -1.211 1.00 10.00 C ATOM 322 O ASN A 19 24.291 1.916 -1.635 1.00 10.00 O ATOM 323 CB ASN A 19 22.377 4.303 -0.430 1.00 10.00 C ATOM 324 CG ASN A 19 23.823 4.733 -0.205 1.00 10.00 C ATOM 325 OD1 ASN A 19 24.343 5.585 -0.921 1.00 10.00 O ATOM 326 ND2 ASN A 19 24.493 4.147 0.782 1.00 10.00 N ATOM 0 H ASN A 19 20.232 3.365 -1.220 1.00 10.00 H new ATOM 0 HA ASN A 19 22.729 3.688 -2.447 1.00 10.00 H new ATOM 0 HB2 ASN A 19 21.770 5.169 -0.694 1.00 10.00 H new ATOM 0 HB3 ASN A 19 21.965 3.894 0.492 1.00 10.00 H new ATOM 0 HD21 ASN A 19 25.464 4.402 0.961 1.00 10.00 H new ATOM 0 HD22 ASN A 19 24.036 3.443 1.361 1.00 10.00 H new ATOM 333 N LYS A 20 22.592 1.070 -0.450 1.00 10.00 N ATOM 334 CA LYS A 20 23.255 -0.198 -0.181 1.00 10.00 C ATOM 335 C LYS A 20 23.501 -0.953 -1.493 1.00 10.00 C ATOM 336 O LYS A 20 24.566 -1.540 -1.683 1.00 10.00 O ATOM 337 CB LYS A 20 22.445 -1.005 0.849 1.00 10.00 C ATOM 338 CG LYS A 20 23.075 -2.372 1.153 1.00 10.00 C ATOM 339 CD LYS A 20 22.443 -3.483 0.298 1.00 10.00 C ATOM 340 CE LYS A 20 23.344 -4.720 0.215 1.00 10.00 C ATOM 341 NZ LYS A 20 24.551 -4.460 -0.592 1.00 10.00 N ATOM 0 H LYS A 20 21.678 1.163 -0.006 1.00 10.00 H new ATOM 0 HA LYS A 20 24.236 -0.024 0.262 1.00 10.00 H new ATOM 0 HB2 LYS A 20 22.365 -0.432 1.773 1.00 10.00 H new ATOM 0 HB3 LYS A 20 21.431 -1.151 0.476 1.00 10.00 H new ATOM 0 HG2 LYS A 20 24.148 -2.330 0.963 1.00 10.00 H new ATOM 0 HG3 LYS A 20 22.947 -2.607 2.210 1.00 10.00 H new ATOM 0 HD2 LYS A 20 21.479 -3.764 0.722 1.00 10.00 H new ATOM 0 HD3 LYS A 20 22.252 -3.105 -0.706 1.00 10.00 H new ATOM 0 HE2 LYS A 20 23.636 -5.026 1.220 1.00 10.00 H new ATOM 0 HE3 LYS A 20 22.786 -5.549 -0.221 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 24.583 -5.123 -1.393 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 24.525 -3.484 -0.951 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 25.398 -4.589 -0.002 1.00 10.00 H new ATOM 355 N GLY A 21 22.531 -0.932 -2.410 1.00 10.00 N ATOM 356 CA GLY A 21 22.645 -1.526 -3.734 1.00 10.00 C ATOM 357 C GLY A 21 23.555 -0.709 -4.656 1.00 10.00 C ATOM 358 O GLY A 21 23.132 -0.281 -5.727 1.00 10.00 O ATOM 0 H GLY A 21 21.627 -0.491 -2.244 1.00 10.00 H new ATOM 0 HA2 GLY A 21 23.037 -2.539 -3.644 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.654 -1.606 -4.181 1.00 10.00 H new ATOM 362 N GLN A 22 24.817 -0.525 -4.256 1.00 10.00 N ATOM 363 CA GLN A 22 25.866 0.119 -5.036 1.00 10.00 C ATOM 364 C GLN A 22 27.141 -0.719 -4.937 1.00 10.00 C ATOM 365 O GLN A 22 27.880 -0.758 -5.945 1.00 10.00 O ATOM 366 CB GLN A 22 26.114 1.544 -4.519 1.00 10.00 C ATOM 367 CG GLN A 22 24.913 2.457 -4.800 1.00 10.00 C ATOM 368 CD GLN A 22 25.119 3.876 -4.279 1.00 10.00 C ATOM 369 OE1 GLN A 22 25.007 4.845 -5.028 1.00 10.00 O ATOM 370 NE2 GLN A 22 25.362 4.015 -2.983 1.00 10.00 N ATOM 371 OXT GLN A 22 27.357 -1.304 -3.852 1.00 10.00 O ATOM 0 H GLN A 22 25.144 -0.835 -3.341 1.00 10.00 H new ATOM 0 HA GLN A 22 25.559 0.188 -6.080 1.00 10.00 H new ATOM 0 HB2 GLN A 22 26.308 1.515 -3.447 1.00 10.00 H new ATOM 0 HB3 GLN A 22 27.005 1.955 -4.994 1.00 10.00 H new ATOM 0 HG2 GLN A 22 24.731 2.491 -5.874 1.00 10.00 H new ATOM 0 HG3 GLN A 22 24.022 2.031 -4.339 1.00 10.00 H new ATOM 0 HE21 GLN A 22 25.449 3.190 -2.389 1.00 10.00 H new ATOM 0 HE22 GLN A 22 25.462 4.947 -2.580 1.00 10.00 H new TER 380 GLN A 22