USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 222 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 PHE N :NH3+ -136:sc= 0.822 (180deg=-0.0258) USER MOD Single : A 3 THR OG1 : rot 51:sc= -0.203 USER MOD Single : A 12 SER OG : rot -3:sc= 0.23 USER MOD Single : A 16 HIS : no HD1:sc=-0.00723 X(o=-0.0072,f=0) USER MOD Single : A 17 GLN : amide:sc= -0.287 X(o=-0.29,f=-0.29) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 21 LYS NZ :NH3+ 166:sc= -0.0296 (180deg=-0.244) USER MOD Single : A 24 GLN : amide:sc= -0.101 K(o=-0.1,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 24.579 1.639 -0.645 1.00 6.65 N ATOM 2 CA PHE A 1 23.265 2.280 -0.392 1.00 5.79 C ATOM 3 C PHE A 1 22.415 1.439 0.560 1.00 5.41 C ATOM 4 O PHE A 1 21.784 1.986 1.464 1.00 5.59 O ATOM 5 CB PHE A 1 22.515 2.537 -1.713 1.00 5.54 C ATOM 6 CG PHE A 1 22.373 1.334 -2.608 1.00 5.21 C ATOM 7 CD1 PHE A 1 21.247 0.532 -2.541 1.00 4.95 C ATOM 8 CD2 PHE A 1 23.362 1.015 -3.524 1.00 5.55 C ATOM 9 CE1 PHE A 1 21.112 -0.566 -3.364 1.00 5.03 C ATOM 10 CE2 PHE A 1 23.232 -0.083 -4.350 1.00 5.75 C ATOM 11 CZ PHE A 1 22.105 -0.874 -4.272 1.00 5.49 C ATOM 0 H1 PHE A 1 25.330 2.357 -0.597 1.00 6.65 H new ATOM 0 H2 PHE A 1 24.753 0.908 0.074 1.00 6.65 H new ATOM 0 H3 PHE A 1 24.576 1.203 -1.589 1.00 6.65 H new ATOM 0 HA PHE A 1 23.451 3.242 0.086 1.00 5.79 H new ATOM 0 HB2 PHE A 1 21.520 2.918 -1.481 1.00 5.54 H new ATOM 0 HB3 PHE A 1 23.036 3.321 -2.263 1.00 5.54 H new ATOM 0 HD1 PHE A 1 20.464 0.769 -1.835 1.00 4.95 H new ATOM 0 HD2 PHE A 1 24.245 1.633 -3.593 1.00 5.55 H new ATOM 0 HE1 PHE A 1 20.229 -1.185 -3.298 1.00 5.03 H new ATOM 0 HE2 PHE A 1 24.012 -0.323 -5.057 1.00 5.75 H new ATOM 0 HZ PHE A 1 22.000 -1.732 -4.919 1.00 5.49 H new ATOM 23 N GLU A 2 22.408 0.118 0.357 1.00 5.15 N ATOM 24 CA GLU A 2 21.709 -0.816 1.246 1.00 4.92 C ATOM 25 C GLU A 2 20.271 -0.376 1.520 1.00 3.96 C ATOM 26 O GLU A 2 19.889 -0.129 2.667 1.00 3.92 O ATOM 27 CB GLU A 2 22.476 -0.971 2.565 1.00 5.69 C ATOM 28 CG GLU A 2 23.882 -1.526 2.396 1.00 6.44 C ATOM 29 CD GLU A 2 23.895 -2.884 1.730 1.00 6.97 C ATOM 30 OE1 GLU A 2 23.698 -3.898 2.430 1.00 7.25 O ATOM 31 OE2 GLU A 2 24.114 -2.947 0.504 1.00 7.35 O ATOM 0 H GLU A 2 22.884 -0.333 -0.424 1.00 5.15 H new ATOM 0 HA GLU A 2 21.667 -1.780 0.739 1.00 4.92 H new ATOM 0 HB2 GLU A 2 22.535 0.000 3.056 1.00 5.69 H new ATOM 0 HB3 GLU A 2 21.913 -1.629 3.227 1.00 5.69 H new ATOM 0 HG2 GLU A 2 24.475 -0.829 1.804 1.00 6.44 H new ATOM 0 HG3 GLU A 2 24.359 -1.600 3.373 1.00 6.44 H new ATOM 38 N THR A 3 19.482 -0.277 0.466 1.00 3.60 N ATOM 39 CA THR A 3 18.095 0.129 0.591 1.00 2.99 C ATOM 40 C THR A 3 17.163 -0.965 0.083 1.00 2.65 C ATOM 41 O THR A 3 16.860 -1.036 -1.110 1.00 2.86 O ATOM 42 CB THR A 3 17.828 1.435 -0.177 1.00 3.40 C ATOM 43 OG1 THR A 3 18.396 1.358 -1.491 1.00 4.13 O ATOM 44 CG2 THR A 3 18.408 2.629 0.564 1.00 3.74 C ATOM 0 H THR A 3 19.780 -0.473 -0.490 1.00 3.60 H new ATOM 0 HA THR A 3 17.898 0.300 1.649 1.00 2.99 H new ATOM 0 HB THR A 3 16.749 1.568 -0.256 1.00 3.40 H new ATOM 0 HG1 THR A 3 18.108 0.527 -1.924 1.00 4.13 H new ATOM 0 HG21 THR A 3 18.206 3.540 0.001 1.00 3.74 H new ATOM 0 HG22 THR A 3 17.950 2.703 1.550 1.00 3.74 H new ATOM 0 HG23 THR A 3 19.485 2.501 0.673 1.00 3.74 H new ATOM 52 N LEU A 4 16.715 -1.819 0.993 1.00 2.58 N ATOM 53 CA LEU A 4 15.827 -2.913 0.637 1.00 2.45 C ATOM 54 C LEU A 4 14.406 -2.397 0.470 1.00 1.93 C ATOM 55 O LEU A 4 13.640 -2.312 1.430 1.00 2.57 O ATOM 56 CB LEU A 4 15.872 -4.012 1.703 1.00 3.42 C ATOM 57 CG LEU A 4 15.011 -5.242 1.407 1.00 3.67 C ATOM 58 CD1 LEU A 4 15.551 -5.999 0.202 1.00 3.75 C ATOM 59 CD2 LEU A 4 14.944 -6.149 2.625 1.00 4.92 C ATOM 0 H LEU A 4 16.953 -1.774 1.984 1.00 2.58 H new ATOM 0 HA LEU A 4 16.161 -3.339 -0.309 1.00 2.45 H new ATOM 0 HB2 LEU A 4 16.906 -4.333 1.827 1.00 3.42 H new ATOM 0 HB3 LEU A 4 15.554 -3.586 2.655 1.00 3.42 H new ATOM 0 HG LEU A 4 14.001 -4.906 1.172 1.00 3.67 H new ATOM 0 HD11 LEU A 4 14.925 -6.870 0.009 1.00 3.75 H new ATOM 0 HD12 LEU A 4 15.544 -5.346 -0.671 1.00 3.75 H new ATOM 0 HD13 LEU A 4 16.572 -6.324 0.404 1.00 3.75 H new ATOM 0 HD21 LEU A 4 14.328 -7.019 2.397 1.00 4.92 H new ATOM 0 HD22 LEU A 4 15.949 -6.476 2.891 1.00 4.92 H new ATOM 0 HD23 LEU A 4 14.507 -5.603 3.461 1.00 4.92 H new ATOM 71 N ARG A 5 14.059 -2.041 -0.755 1.00 1.63 N ATOM 72 CA ARG A 5 12.743 -1.488 -1.045 1.00 2.12 C ATOM 73 C ARG A 5 11.753 -2.587 -1.420 1.00 1.85 C ATOM 74 O ARG A 5 10.645 -2.310 -1.878 1.00 2.65 O ATOM 75 CB ARG A 5 12.836 -0.453 -2.164 1.00 3.00 C ATOM 76 CG ARG A 5 13.804 0.681 -1.859 1.00 3.47 C ATOM 77 CD ARG A 5 13.877 1.681 -3.000 1.00 4.50 C ATOM 78 NE ARG A 5 12.594 2.342 -3.235 1.00 5.03 N ATOM 79 CZ ARG A 5 12.347 3.153 -4.262 1.00 5.98 C ATOM 80 NH1 ARG A 5 13.296 3.413 -5.156 1.00 6.49 N ATOM 81 NH2 ARG A 5 11.148 3.701 -4.389 1.00 6.65 N ATOM 0 H ARG A 5 14.670 -2.124 -1.567 1.00 1.63 H new ATOM 0 HA ARG A 5 12.377 -0.999 -0.142 1.00 2.12 H new ATOM 0 HB2 ARG A 5 13.147 -0.949 -3.083 1.00 3.00 H new ATOM 0 HB3 ARG A 5 11.846 -0.036 -2.347 1.00 3.00 H new ATOM 0 HG2 ARG A 5 13.491 1.191 -0.948 1.00 3.47 H new ATOM 0 HG3 ARG A 5 14.796 0.271 -1.670 1.00 3.47 H new ATOM 0 HD2 ARG A 5 14.635 2.431 -2.776 1.00 4.50 H new ATOM 0 HD3 ARG A 5 14.193 1.170 -3.910 1.00 4.50 H new ATOM 0 HE ARG A 5 11.840 2.171 -2.570 1.00 5.03 H new ATOM 0 HH11 ARG A 5 14.219 2.990 -5.057 1.00 6.49 H new ATOM 0 HH12 ARG A 5 13.101 4.035 -5.941 1.00 6.49 H new ATOM 0 HH21 ARG A 5 10.421 3.501 -3.703 1.00 6.65 H new ATOM 0 HH22 ARG A 5 10.952 4.323 -5.173 1.00 6.65 H new ATOM 95 N GLY A 6 12.161 -3.831 -1.214 1.00 1.05 N ATOM 96 CA GLY A 6 11.286 -4.959 -1.476 1.00 0.87 C ATOM 97 C GLY A 6 10.047 -4.931 -0.608 1.00 0.63 C ATOM 98 O GLY A 6 8.934 -5.139 -1.093 1.00 0.67 O ATOM 0 H GLY A 6 13.087 -4.082 -0.868 1.00 1.05 H new ATOM 0 HA2 GLY A 6 10.993 -4.954 -2.526 1.00 0.87 H new ATOM 0 HA3 GLY A 6 11.830 -5.887 -1.301 1.00 0.87 H new ATOM 102 N ASP A 7 10.233 -4.665 0.678 1.00 0.54 N ATOM 103 CA ASP A 7 9.107 -4.569 1.598 1.00 0.46 C ATOM 104 C ASP A 7 8.346 -3.265 1.388 1.00 0.33 C ATOM 105 O ASP A 7 7.174 -3.152 1.753 1.00 0.31 O ATOM 106 CB ASP A 7 9.567 -4.690 3.052 1.00 0.66 C ATOM 107 CG ASP A 7 10.612 -3.661 3.432 1.00 1.43 C ATOM 108 OD1 ASP A 7 10.236 -2.559 3.881 1.00 2.28 O ATOM 109 OD2 ASP A 7 11.816 -3.955 3.290 1.00 1.54 O ATOM 0 H ASP A 7 11.146 -4.513 1.106 1.00 0.54 H new ATOM 0 HA ASP A 7 8.435 -5.401 1.386 1.00 0.46 H new ATOM 0 HB2 ASP A 7 8.704 -4.583 3.710 1.00 0.66 H new ATOM 0 HB3 ASP A 7 9.972 -5.688 3.217 1.00 0.66 H new ATOM 114 N GLU A 8 9.016 -2.288 0.788 1.00 0.31 N ATOM 115 CA GLU A 8 8.384 -1.023 0.436 1.00 0.29 C ATOM 116 C GLU A 8 7.308 -1.251 -0.621 1.00 0.19 C ATOM 117 O GLU A 8 6.288 -0.564 -0.644 1.00 0.21 O ATOM 118 CB GLU A 8 9.430 -0.038 -0.085 1.00 0.41 C ATOM 119 CG GLU A 8 8.853 1.294 -0.531 1.00 0.48 C ATOM 120 CD GLU A 8 9.899 2.205 -1.127 1.00 1.12 C ATOM 121 OE1 GLU A 8 10.832 2.605 -0.398 1.00 1.37 O ATOM 122 OE2 GLU A 8 9.787 2.537 -2.325 1.00 1.95 O ATOM 0 H GLU A 8 10.002 -2.349 0.534 1.00 0.31 H new ATOM 0 HA GLU A 8 7.919 -0.603 1.328 1.00 0.29 H new ATOM 0 HB2 GLU A 8 10.168 0.141 0.697 1.00 0.41 H new ATOM 0 HB3 GLU A 8 9.958 -0.493 -0.923 1.00 0.41 H new ATOM 0 HG2 GLU A 8 8.067 1.118 -1.266 1.00 0.48 H new ATOM 0 HG3 GLU A 8 8.388 1.789 0.322 1.00 0.48 H new ATOM 129 N ARG A 9 7.541 -2.235 -1.483 1.00 0.17 N ATOM 130 CA ARG A 9 6.577 -2.589 -2.517 1.00 0.16 C ATOM 131 C ARG A 9 5.279 -3.048 -1.877 1.00 0.10 C ATOM 132 O ARG A 9 4.191 -2.696 -2.321 1.00 0.15 O ATOM 133 CB ARG A 9 7.130 -3.697 -3.419 1.00 0.26 C ATOM 134 CG ARG A 9 8.366 -3.298 -4.210 1.00 0.35 C ATOM 135 CD ARG A 9 8.081 -2.141 -5.155 1.00 0.45 C ATOM 136 NE ARG A 9 7.012 -2.449 -6.101 1.00 0.60 N ATOM 137 CZ ARG A 9 6.484 -1.557 -6.935 1.00 0.86 C ATOM 138 NH1 ARG A 9 6.954 -0.314 -6.970 1.00 0.97 N ATOM 139 NH2 ARG A 9 5.495 -1.909 -7.743 1.00 1.19 N ATOM 0 H ARG A 9 8.389 -2.801 -1.486 1.00 0.17 H new ATOM 0 HA ARG A 9 6.388 -1.707 -3.128 1.00 0.16 H new ATOM 0 HB2 ARG A 9 7.370 -4.564 -2.804 1.00 0.26 H new ATOM 0 HB3 ARG A 9 6.351 -4.006 -4.116 1.00 0.26 H new ATOM 0 HG2 ARG A 9 9.163 -3.018 -3.522 1.00 0.35 H new ATOM 0 HG3 ARG A 9 8.724 -4.154 -4.781 1.00 0.35 H new ATOM 0 HD2 ARG A 9 7.807 -1.260 -4.575 1.00 0.45 H new ATOM 0 HD3 ARG A 9 8.989 -1.891 -5.704 1.00 0.45 H new ATOM 0 HE ARG A 9 6.650 -3.402 -6.124 1.00 0.60 H new ATOM 0 HH11 ARG A 9 7.722 -0.042 -6.356 1.00 0.97 H new ATOM 0 HH12 ARG A 9 6.547 0.367 -7.611 1.00 0.97 H new ATOM 0 HH21 ARG A 9 5.138 -2.864 -7.726 1.00 1.19 H new ATOM 0 HH22 ARG A 9 5.091 -1.225 -8.382 1.00 1.19 H new ATOM 153 N ILE A 10 5.412 -3.819 -0.808 1.00 0.09 N ATOM 154 CA ILE A 10 4.261 -4.306 -0.060 1.00 0.13 C ATOM 155 C ILE A 10 3.524 -3.134 0.572 1.00 0.12 C ATOM 156 O ILE A 10 2.298 -3.114 0.635 1.00 0.18 O ATOM 157 CB ILE A 10 4.681 -5.304 1.045 1.00 0.21 C ATOM 158 CG1 ILE A 10 5.404 -6.507 0.435 1.00 0.26 C ATOM 159 CG2 ILE A 10 3.468 -5.767 1.839 1.00 0.28 C ATOM 160 CD1 ILE A 10 5.977 -7.458 1.464 1.00 0.35 C ATOM 0 H ILE A 10 6.312 -4.123 -0.437 1.00 0.09 H new ATOM 0 HA ILE A 10 3.606 -4.827 -0.759 1.00 0.13 H new ATOM 0 HB ILE A 10 5.365 -4.793 1.723 1.00 0.21 H new ATOM 0 HG12 ILE A 10 4.709 -7.052 -0.203 1.00 0.26 H new ATOM 0 HG13 ILE A 10 6.211 -6.149 -0.205 1.00 0.26 H new ATOM 0 HG21 ILE A 10 3.785 -6.468 2.611 1.00 0.28 H new ATOM 0 HG22 ILE A 10 2.988 -4.906 2.305 1.00 0.28 H new ATOM 0 HG23 ILE A 10 2.761 -6.258 1.170 1.00 0.28 H new ATOM 0 HD11 ILE A 10 6.474 -8.285 0.958 1.00 0.35 H new ATOM 0 HD12 ILE A 10 6.697 -6.929 2.087 1.00 0.35 H new ATOM 0 HD13 ILE A 10 5.172 -7.846 2.089 1.00 0.35 H new ATOM 172 N LEU A 11 4.293 -2.149 1.011 1.00 0.09 N ATOM 173 CA LEU A 11 3.749 -0.957 1.643 1.00 0.13 C ATOM 174 C LEU A 11 2.825 -0.214 0.677 1.00 0.10 C ATOM 175 O LEU A 11 1.700 0.147 1.032 1.00 0.14 O ATOM 176 CB LEU A 11 4.912 -0.060 2.109 1.00 0.19 C ATOM 177 CG LEU A 11 4.551 1.169 2.954 1.00 0.27 C ATOM 178 CD1 LEU A 11 5.782 1.660 3.700 1.00 0.67 C ATOM 179 CD2 LEU A 11 4.004 2.294 2.089 1.00 0.54 C ATOM 0 H LEU A 11 5.310 -2.154 0.939 1.00 0.09 H new ATOM 0 HA LEU A 11 3.153 -1.239 2.511 1.00 0.13 H new ATOM 0 HB2 LEU A 11 5.604 -0.675 2.684 1.00 0.19 H new ATOM 0 HB3 LEU A 11 5.450 0.283 1.225 1.00 0.19 H new ATOM 0 HG LEU A 11 3.778 0.874 3.664 1.00 0.27 H new ATOM 0 HD11 LEU A 11 5.521 2.533 4.299 1.00 0.67 H new ATOM 0 HD12 LEU A 11 6.151 0.869 4.353 1.00 0.67 H new ATOM 0 HD13 LEU A 11 6.558 1.930 2.984 1.00 0.67 H new ATOM 0 HD21 LEU A 11 3.758 3.150 2.718 1.00 0.54 H new ATOM 0 HD22 LEU A 11 4.755 2.587 1.355 1.00 0.54 H new ATOM 0 HD23 LEU A 11 3.106 1.953 1.573 1.00 0.54 H new ATOM 191 N SER A 12 3.295 -0.002 -0.547 1.00 0.07 N ATOM 192 CA SER A 12 2.522 0.734 -1.535 1.00 0.09 C ATOM 193 C SER A 12 1.392 -0.122 -2.100 1.00 0.09 C ATOM 194 O SER A 12 0.315 0.386 -2.417 1.00 0.12 O ATOM 195 CB SER A 12 3.435 1.240 -2.651 1.00 0.12 C ATOM 196 OG SER A 12 4.155 0.177 -3.257 1.00 0.16 O ATOM 0 H SER A 12 4.204 -0.328 -0.876 1.00 0.07 H new ATOM 0 HA SER A 12 2.068 1.594 -1.043 1.00 0.09 H new ATOM 0 HB2 SER A 12 2.839 1.753 -3.405 1.00 0.12 H new ATOM 0 HB3 SER A 12 4.135 1.971 -2.246 1.00 0.12 H new ATOM 0 HG SER A 12 3.947 -0.663 -2.797 1.00 0.16 H new ATOM 202 N ILE A 13 1.627 -1.422 -2.216 1.00 0.09 N ATOM 203 CA ILE A 13 0.602 -2.331 -2.710 1.00 0.10 C ATOM 204 C ILE A 13 -0.524 -2.473 -1.691 1.00 0.09 C ATOM 205 O ILE A 13 -1.701 -2.491 -2.055 1.00 0.10 O ATOM 206 CB ILE A 13 1.186 -3.713 -3.075 1.00 0.14 C ATOM 207 CG1 ILE A 13 2.091 -3.586 -4.305 1.00 0.17 C ATOM 208 CG2 ILE A 13 0.072 -4.720 -3.333 1.00 0.18 C ATOM 209 CD1 ILE A 13 2.762 -4.880 -4.709 1.00 0.23 C ATOM 0 H ILE A 13 2.512 -1.869 -1.977 1.00 0.09 H new ATOM 0 HA ILE A 13 0.194 -1.899 -3.624 1.00 0.10 H new ATOM 0 HB ILE A 13 1.778 -4.075 -2.235 1.00 0.14 H new ATOM 0 HG12 ILE A 13 1.499 -3.218 -5.143 1.00 0.17 H new ATOM 0 HG13 ILE A 13 2.858 -2.838 -4.104 1.00 0.17 H new ATOM 0 HG21 ILE A 13 0.507 -5.686 -3.588 1.00 0.18 H new ATOM 0 HG22 ILE A 13 -0.540 -4.823 -2.437 1.00 0.18 H new ATOM 0 HG23 ILE A 13 -0.549 -4.372 -4.159 1.00 0.18 H new ATOM 0 HD11 ILE A 13 3.385 -4.708 -5.587 1.00 0.23 H new ATOM 0 HD12 ILE A 13 3.383 -5.240 -3.888 1.00 0.23 H new ATOM 0 HD13 ILE A 13 2.003 -5.626 -4.944 1.00 0.23 H new ATOM 221 N LEU A 14 -0.163 -2.544 -0.414 1.00 0.10 N ATOM 222 CA LEU A 14 -1.152 -2.547 0.657 1.00 0.11 C ATOM 223 C LEU A 14 -1.954 -1.254 0.623 1.00 0.09 C ATOM 224 O LEU A 14 -3.171 -1.254 0.806 1.00 0.10 O ATOM 225 CB LEU A 14 -0.471 -2.701 2.018 1.00 0.17 C ATOM 226 CG LEU A 14 -1.409 -2.637 3.225 1.00 0.25 C ATOM 227 CD1 LEU A 14 -2.353 -3.831 3.241 1.00 0.31 C ATOM 228 CD2 LEU A 14 -0.611 -2.568 4.517 1.00 0.34 C ATOM 0 H LEU A 14 0.805 -2.600 -0.096 1.00 0.10 H new ATOM 0 HA LEU A 14 -1.824 -3.392 0.508 1.00 0.11 H new ATOM 0 HB2 LEU A 14 0.056 -3.655 2.037 1.00 0.17 H new ATOM 0 HB3 LEU A 14 0.282 -1.919 2.121 1.00 0.17 H new ATOM 0 HG LEU A 14 -2.010 -1.731 3.142 1.00 0.25 H new ATOM 0 HD11 LEU A 14 -3.010 -3.764 4.108 1.00 0.31 H new ATOM 0 HD12 LEU A 14 -2.952 -3.833 2.331 1.00 0.31 H new ATOM 0 HD13 LEU A 14 -1.773 -4.752 3.296 1.00 0.31 H new ATOM 0 HD21 LEU A 14 -1.295 -2.523 5.365 1.00 0.34 H new ATOM 0 HD22 LEU A 14 0.018 -3.454 4.604 1.00 0.34 H new ATOM 0 HD23 LEU A 14 0.017 -1.677 4.510 1.00 0.34 H new ATOM 240 N ARG A 15 -1.258 -0.153 0.363 1.00 0.10 N ATOM 241 CA ARG A 15 -1.898 1.146 0.218 1.00 0.11 C ATOM 242 C ARG A 15 -2.903 1.116 -0.932 1.00 0.10 C ATOM 243 O ARG A 15 -3.956 1.747 -0.872 1.00 0.14 O ATOM 244 CB ARG A 15 -0.836 2.223 -0.018 1.00 0.15 C ATOM 245 CG ARG A 15 -1.381 3.641 -0.037 1.00 0.21 C ATOM 246 CD ARG A 15 -0.254 4.651 -0.185 1.00 0.27 C ATOM 247 NE ARG A 15 -0.714 6.035 -0.055 1.00 0.52 N ATOM 248 CZ ARG A 15 0.107 7.084 -0.020 1.00 0.84 C ATOM 249 NH1 ARG A 15 1.416 6.908 -0.160 1.00 1.08 N ATOM 250 NH2 ARG A 15 -0.381 8.308 0.142 1.00 1.14 N ATOM 0 H ARG A 15 -0.245 -0.136 0.248 1.00 0.10 H new ATOM 0 HA ARG A 15 -2.438 1.383 1.135 1.00 0.11 H new ATOM 0 HB2 ARG A 15 -0.078 2.147 0.762 1.00 0.15 H new ATOM 0 HB3 ARG A 15 -0.338 2.024 -0.967 1.00 0.15 H new ATOM 0 HG2 ARG A 15 -2.086 3.753 -0.860 1.00 0.21 H new ATOM 0 HG3 ARG A 15 -1.932 3.836 0.883 1.00 0.21 H new ATOM 0 HD2 ARG A 15 0.507 4.453 0.570 1.00 0.27 H new ATOM 0 HD3 ARG A 15 0.220 4.520 -1.158 1.00 0.27 H new ATOM 0 HE ARG A 15 -1.717 6.205 0.012 1.00 0.52 H new ATOM 0 HH11 ARG A 15 1.793 5.970 -0.294 1.00 1.08 H new ATOM 0 HH12 ARG A 15 2.044 7.711 -0.133 1.00 1.08 H new ATOM 0 HH21 ARG A 15 -1.387 8.447 0.240 1.00 1.14 H new ATOM 0 HH22 ARG A 15 0.250 9.109 0.168 1.00 1.14 H new ATOM 264 N HIS A 16 -2.578 0.353 -1.969 1.00 0.09 N ATOM 265 CA HIS A 16 -3.480 0.191 -3.106 1.00 0.13 C ATOM 266 C HIS A 16 -4.657 -0.699 -2.736 1.00 0.12 C ATOM 267 O HIS A 16 -5.765 -0.510 -3.231 1.00 0.23 O ATOM 268 CB HIS A 16 -2.747 -0.387 -4.323 1.00 0.19 C ATOM 269 CG HIS A 16 -1.778 0.562 -4.954 1.00 0.30 C ATOM 270 ND1 HIS A 16 -1.064 0.268 -6.096 1.00 0.62 N ATOM 271 CD2 HIS A 16 -1.409 1.813 -4.599 1.00 0.28 C ATOM 272 CE1 HIS A 16 -0.300 1.296 -6.413 1.00 0.68 C ATOM 273 NE2 HIS A 16 -0.489 2.248 -5.519 1.00 0.42 N ATOM 0 H HIS A 16 -1.701 -0.162 -2.047 1.00 0.09 H new ATOM 0 HA HIS A 16 -3.854 1.180 -3.371 1.00 0.13 H new ATOM 0 HB2 HIS A 16 -2.213 -1.287 -4.019 1.00 0.19 H new ATOM 0 HB3 HIS A 16 -3.483 -0.689 -5.068 1.00 0.19 H new ATOM 0 HD2 HIS A 16 -1.772 2.368 -3.747 1.00 0.28 H new ATOM 0 HE1 HIS A 16 0.367 1.349 -7.261 1.00 0.68 H new ATOM 0 HE2 HIS A 16 -0.027 3.157 -5.513 1.00 0.42 H new ATOM 282 N GLN A 17 -4.416 -1.663 -1.854 1.00 0.11 N ATOM 283 CA GLN A 17 -5.477 -2.547 -1.393 1.00 0.18 C ATOM 284 C GLN A 17 -6.462 -1.773 -0.531 1.00 0.22 C ATOM 285 O GLN A 17 -7.652 -2.069 -0.515 1.00 0.28 O ATOM 286 CB GLN A 17 -4.915 -3.739 -0.609 1.00 0.27 C ATOM 287 CG GLN A 17 -4.021 -4.664 -1.427 1.00 0.36 C ATOM 288 CD GLN A 17 -4.601 -4.999 -2.788 1.00 0.44 C ATOM 289 OE1 GLN A 17 -5.388 -5.933 -2.925 1.00 0.73 O ATOM 290 NE2 GLN A 17 -4.190 -4.262 -3.809 1.00 0.66 N ATOM 0 H GLN A 17 -3.500 -1.851 -1.447 1.00 0.11 H new ATOM 0 HA GLN A 17 -5.993 -2.937 -2.270 1.00 0.18 H new ATOM 0 HB2 GLN A 17 -4.347 -3.363 0.242 1.00 0.27 H new ATOM 0 HB3 GLN A 17 -5.746 -4.319 -0.207 1.00 0.27 H new ATOM 0 HG2 GLN A 17 -3.046 -4.194 -1.559 1.00 0.36 H new ATOM 0 HG3 GLN A 17 -3.857 -5.587 -0.871 1.00 0.36 H new ATOM 0 HE21 GLN A 17 -3.536 -3.495 -3.654 1.00 0.66 H new ATOM 0 HE22 GLN A 17 -4.528 -4.461 -4.751 1.00 0.66 H new ATOM 299 N ASN A 18 -5.954 -0.772 0.181 1.00 0.25 N ATOM 300 CA ASN A 18 -6.800 0.125 0.963 1.00 0.36 C ATOM 301 C ASN A 18 -7.789 0.849 0.053 1.00 0.41 C ATOM 302 O ASN A 18 -8.966 0.997 0.379 1.00 0.51 O ATOM 303 CB ASN A 18 -5.937 1.146 1.719 1.00 0.44 C ATOM 304 CG ASN A 18 -6.759 2.173 2.482 1.00 0.60 C ATOM 305 OD1 ASN A 18 -7.826 1.864 3.014 1.00 0.82 O ATOM 306 ND2 ASN A 18 -6.276 3.406 2.527 1.00 0.75 N ATOM 0 H ASN A 18 -4.957 -0.561 0.233 1.00 0.25 H new ATOM 0 HA ASN A 18 -7.358 -0.469 1.687 1.00 0.36 H new ATOM 0 HB2 ASN A 18 -5.288 0.618 2.417 1.00 0.44 H new ATOM 0 HB3 ASN A 18 -5.290 1.662 1.010 1.00 0.44 H new ATOM 0 HD21 ASN A 18 -6.792 4.138 3.015 1.00 0.75 H new ATOM 0 HD22 ASN A 18 -5.388 3.623 2.074 1.00 0.75 H new ATOM 313 N LEU A 19 -7.300 1.273 -1.103 1.00 0.39 N ATOM 314 CA LEU A 19 -8.122 1.981 -2.076 1.00 0.49 C ATOM 315 C LEU A 19 -9.083 1.024 -2.780 1.00 0.53 C ATOM 316 O LEU A 19 -10.160 1.424 -3.226 1.00 0.83 O ATOM 317 CB LEU A 19 -7.230 2.673 -3.110 1.00 0.54 C ATOM 318 CG LEU A 19 -6.249 3.705 -2.547 1.00 0.60 C ATOM 319 CD1 LEU A 19 -5.349 4.242 -3.648 1.00 0.71 C ATOM 320 CD2 LEU A 19 -7.002 4.845 -1.879 1.00 0.74 C ATOM 0 H LEU A 19 -6.331 1.138 -1.392 1.00 0.39 H new ATOM 0 HA LEU A 19 -8.709 2.730 -1.545 1.00 0.49 H new ATOM 0 HB2 LEU A 19 -6.662 1.910 -3.643 1.00 0.54 H new ATOM 0 HB3 LEU A 19 -7.868 3.166 -3.843 1.00 0.54 H new ATOM 0 HG LEU A 19 -5.626 3.214 -1.799 1.00 0.60 H new ATOM 0 HD11 LEU A 19 -4.659 4.974 -3.229 1.00 0.71 H new ATOM 0 HD12 LEU A 19 -4.784 3.421 -4.089 1.00 0.71 H new ATOM 0 HD13 LEU A 19 -5.958 4.717 -4.417 1.00 0.71 H new ATOM 0 HD21 LEU A 19 -6.290 5.570 -1.484 1.00 0.74 H new ATOM 0 HD22 LEU A 19 -7.648 5.332 -2.610 1.00 0.74 H new ATOM 0 HD23 LEU A 19 -7.609 4.452 -1.064 1.00 0.74 H new ATOM 332 N LEU A 20 -8.685 -0.238 -2.876 1.00 0.48 N ATOM 333 CA LEU A 20 -9.478 -1.247 -3.566 1.00 0.53 C ATOM 334 C LEU A 20 -10.560 -1.812 -2.649 1.00 0.61 C ATOM 335 O LEU A 20 -11.672 -2.106 -3.092 1.00 0.83 O ATOM 336 CB LEU A 20 -8.567 -2.374 -4.065 1.00 0.58 C ATOM 337 CG LEU A 20 -9.259 -3.469 -4.881 1.00 1.25 C ATOM 338 CD1 LEU A 20 -9.860 -2.894 -6.156 1.00 1.66 C ATOM 339 CD2 LEU A 20 -8.280 -4.589 -5.206 1.00 1.85 C ATOM 0 H LEU A 20 -7.812 -0.589 -2.482 1.00 0.48 H new ATOM 0 HA LEU A 20 -9.968 -0.777 -4.419 1.00 0.53 H new ATOM 0 HB2 LEU A 20 -7.777 -1.936 -4.674 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -8.086 -2.837 -3.203 1.00 0.58 H new ATOM 0 HG LEU A 20 -10.070 -3.883 -4.281 1.00 1.25 H new ATOM 0 HD11 LEU A 20 -10.346 -3.690 -6.720 1.00 1.66 H new ATOM 0 HD12 LEU A 20 -10.594 -2.130 -5.900 1.00 1.66 H new ATOM 0 HD13 LEU A 20 -9.070 -2.450 -6.762 1.00 1.66 H new ATOM 0 HD21 LEU A 20 -8.788 -5.359 -5.786 1.00 1.85 H new ATOM 0 HD22 LEU A 20 -7.448 -4.188 -5.785 1.00 1.85 H new ATOM 0 HD23 LEU A 20 -7.902 -5.022 -4.280 1.00 1.85 H new ATOM 351 N LYS A 21 -10.225 -1.960 -1.372 1.00 0.66 N ATOM 352 CA LYS A 21 -11.157 -2.490 -0.386 1.00 0.83 C ATOM 353 C LYS A 21 -12.332 -1.540 -0.199 1.00 1.04 C ATOM 354 O LYS A 21 -12.147 -0.335 -0.014 1.00 1.61 O ATOM 355 CB LYS A 21 -10.454 -2.710 0.953 1.00 0.92 C ATOM 356 CG LYS A 21 -11.357 -3.309 2.019 1.00 1.25 C ATOM 357 CD LYS A 21 -10.636 -3.440 3.347 1.00 1.61 C ATOM 358 CE LYS A 21 -11.512 -4.113 4.394 1.00 2.26 C ATOM 359 NZ LYS A 21 -11.855 -5.510 4.016 1.00 2.87 N ATOM 0 H LYS A 21 -9.309 -1.718 -0.995 1.00 0.66 H new ATOM 0 HA LYS A 21 -11.529 -3.447 -0.751 1.00 0.83 H new ATOM 0 HB2 LYS A 21 -9.598 -3.367 0.802 1.00 0.92 H new ATOM 0 HB3 LYS A 21 -10.065 -1.757 1.311 1.00 0.92 H new ATOM 0 HG2 LYS A 21 -12.240 -2.683 2.143 1.00 1.25 H new ATOM 0 HG3 LYS A 21 -11.705 -4.290 1.694 1.00 1.25 H new ATOM 0 HD2 LYS A 21 -9.722 -4.018 3.210 1.00 1.61 H new ATOM 0 HD3 LYS A 21 -10.339 -2.452 3.700 1.00 1.61 H new ATOM 0 HE2 LYS A 21 -10.995 -4.113 5.354 1.00 2.26 H new ATOM 0 HE3 LYS A 21 -12.428 -3.537 4.525 1.00 2.26 H new ATOM 0 HZ1 LYS A 21 -12.243 -6.008 4.842 1.00 2.87 H new ATOM 0 HZ2 LYS A 21 -12.563 -5.500 3.254 1.00 2.87 H new ATOM 0 HZ3 LYS A 21 -10.999 -6.001 3.687 1.00 2.87 H new ATOM 373 N GLU A 22 -13.535 -2.085 -0.237 1.00 1.41 N ATOM 374 CA GLU A 22 -14.737 -1.282 -0.104 1.00 1.72 C ATOM 375 C GLU A 22 -15.127 -1.158 1.362 1.00 2.10 C ATOM 376 O GLU A 22 -16.056 -1.818 1.831 1.00 2.86 O ATOM 377 CB GLU A 22 -15.880 -1.902 -0.904 1.00 2.66 C ATOM 378 CG GLU A 22 -15.528 -2.149 -2.362 1.00 3.38 C ATOM 379 CD GLU A 22 -16.679 -2.733 -3.146 1.00 4.16 C ATOM 380 OE1 GLU A 22 -17.205 -3.789 -2.741 1.00 4.72 O ATOM 381 OE2 GLU A 22 -17.059 -2.142 -4.180 1.00 4.59 O ATOM 0 H GLU A 22 -13.705 -3.083 -0.359 1.00 1.41 H new ATOM 0 HA GLU A 22 -14.536 -0.286 -0.498 1.00 1.72 H new ATOM 0 HB2 GLU A 22 -16.167 -2.846 -0.442 1.00 2.66 H new ATOM 0 HB3 GLU A 22 -16.748 -1.245 -0.853 1.00 2.66 H new ATOM 0 HG2 GLU A 22 -15.219 -1.210 -2.822 1.00 3.38 H new ATOM 0 HG3 GLU A 22 -14.675 -2.826 -2.417 1.00 3.38 H new ATOM 388 N LEU A 23 -14.395 -0.328 2.089 1.00 2.45 N ATOM 389 CA LEU A 23 -14.673 -0.100 3.498 1.00 3.50 C ATOM 390 C LEU A 23 -15.886 0.815 3.643 1.00 3.86 C ATOM 391 O LEU A 23 -15.755 2.032 3.775 1.00 4.60 O ATOM 392 CB LEU A 23 -13.453 0.512 4.193 1.00 4.40 C ATOM 393 CG LEU A 23 -13.567 0.667 5.711 1.00 5.38 C ATOM 394 CD1 LEU A 23 -13.673 -0.696 6.382 1.00 6.09 C ATOM 395 CD2 LEU A 23 -12.378 1.441 6.257 1.00 6.20 C ATOM 0 H LEU A 23 -13.602 0.200 1.725 1.00 2.45 H new ATOM 0 HA LEU A 23 -14.892 -1.055 3.975 1.00 3.50 H new ATOM 0 HB2 LEU A 23 -12.583 -0.107 3.973 1.00 4.40 H new ATOM 0 HB3 LEU A 23 -13.264 1.494 3.758 1.00 4.40 H new ATOM 0 HG LEU A 23 -14.474 1.229 5.933 1.00 5.38 H new ATOM 0 HD11 LEU A 23 -13.753 -0.565 7.461 1.00 6.09 H new ATOM 0 HD12 LEU A 23 -14.557 -1.216 6.013 1.00 6.09 H new ATOM 0 HD13 LEU A 23 -12.784 -1.284 6.153 1.00 6.09 H new ATOM 0 HD21 LEU A 23 -12.475 1.542 7.338 1.00 6.20 H new ATOM 0 HD22 LEU A 23 -11.457 0.906 6.024 1.00 6.20 H new ATOM 0 HD23 LEU A 23 -12.348 2.431 5.801 1.00 6.20 H new ATOM 407 N GLN A 24 -17.065 0.219 3.590 1.00 3.74 N ATOM 408 CA GLN A 24 -18.307 0.972 3.639 1.00 4.39 C ATOM 409 C GLN A 24 -19.087 0.626 4.903 1.00 5.06 C ATOM 410 O GLN A 24 -19.337 -0.548 5.182 1.00 5.27 O ATOM 411 CB GLN A 24 -19.148 0.661 2.398 1.00 4.45 C ATOM 412 CG GLN A 24 -18.411 0.903 1.088 1.00 4.37 C ATOM 413 CD GLN A 24 -19.211 0.465 -0.121 1.00 5.06 C ATOM 414 OE1 GLN A 24 -19.131 -0.683 -0.550 1.00 5.45 O ATOM 415 NE2 GLN A 24 -19.976 1.381 -0.687 1.00 5.63 N ATOM 0 H GLN A 24 -17.188 -0.791 3.513 1.00 3.74 H new ATOM 0 HA GLN A 24 -18.075 2.037 3.656 1.00 4.39 H new ATOM 0 HB2 GLN A 24 -19.469 -0.380 2.438 1.00 4.45 H new ATOM 0 HB3 GLN A 24 -20.049 1.274 2.417 1.00 4.45 H new ATOM 0 HG2 GLN A 24 -18.176 1.964 0.998 1.00 4.37 H new ATOM 0 HG3 GLN A 24 -17.462 0.367 1.105 1.00 4.37 H new ATOM 0 HE21 GLN A 24 -20.014 2.324 -0.299 1.00 5.63 H new ATOM 0 HE22 GLN A 24 -20.528 1.146 -1.512 1.00 5.63 H new ATOM 424 N ASP A 25 -19.458 1.642 5.671 1.00 5.78 N ATOM 425 CA ASP A 25 -20.204 1.434 6.905 1.00 6.68 C ATOM 426 C ASP A 25 -21.660 1.829 6.721 1.00 7.06 C ATOM 427 O ASP A 25 -22.526 0.931 6.723 1.00 7.35 O ATOM 428 CB ASP A 25 -19.590 2.233 8.055 1.00 7.54 C ATOM 429 CG ASP A 25 -20.348 2.044 9.355 1.00 8.06 C ATOM 430 OD1 ASP A 25 -20.343 0.918 9.901 1.00 8.35 O ATOM 431 OD2 ASP A 25 -20.953 3.022 9.841 1.00 8.42 O ATOM 432 OXT ASP A 25 -21.932 3.034 6.543 1.00 7.30 O ATOM 0 H ASP A 25 -19.254 2.619 5.461 1.00 5.78 H new ATOM 0 HA ASP A 25 -20.153 0.374 7.152 1.00 6.68 H new ATOM 0 HB2 ASP A 25 -18.553 1.928 8.194 1.00 7.54 H new ATOM 0 HB3 ASP A 25 -19.579 3.291 7.794 1.00 7.54 H new TER 437 ASP A 25