USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 252 hydrogens (10 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 NoAdj-H: A 14 HIS HE2 : A 14 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: B 14 HIS HE2 : B 14 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0151 X(o=-0.015,f=-0.015) USER MOD Single : A 15 GLN : amide:sc= -0.697 K(o=-0.7,f=-3.6!) USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= -0.0274 (180deg=-0.215) USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 10 TYR OH : rot 165:sc= 0 USER MOD Single : B 13 HIS : no HD1:sc= -0.186 X(o=-0.19,f=-0.19) USER MOD Single : B 15 GLN : amide:sc= -0.146 K(o=-0.15,f=-3.2!) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -14.283 -4.680 -2.977 1.00 0.00 C HETATM 2 O ACE A 0 -14.874 -4.994 -4.008 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.762 -4.746 -2.925 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.362 -3.755 -2.709 1.00 0.00 H new HETATM 0 H2 ACE A 0 -12.454 -5.440 -2.143 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.380 -5.090 -3.886 1.00 0.00 H new ATOM 7 N ASP A 1 -14.906 -4.285 -1.864 1.00 0.00 N ATOM 8 CA ASP A 1 -16.351 -4.208 -1.716 1.00 0.00 C ATOM 9 C ASP A 1 -16.719 -2.918 -0.991 1.00 0.00 C ATOM 10 O ASP A 1 -15.943 -2.392 -0.193 1.00 0.00 O ATOM 11 CB ASP A 1 -16.873 -5.445 -0.976 1.00 0.00 C ATOM 12 CG ASP A 1 -18.305 -5.759 -1.387 1.00 0.00 C ATOM 13 OD1 ASP A 1 -19.217 -5.170 -0.773 1.00 0.00 O ATOM 14 OD2 ASP A 1 -18.455 -6.569 -2.327 1.00 0.00 O ATOM 0 H ASP A 1 -14.402 -4.004 -1.023 1.00 0.00 H new ATOM 0 HA ASP A 1 -16.823 -4.192 -2.698 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -16.233 -6.300 -1.192 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -16.828 -5.276 0.100 1.00 0.00 H new ATOM 19 N ALA A 2 -17.903 -2.400 -1.323 1.00 0.00 N ATOM 20 CA ALA A 2 -18.246 -0.997 -1.186 1.00 0.00 C ATOM 21 C ALA A 2 -18.118 -0.452 0.234 1.00 0.00 C ATOM 22 O ALA A 2 -17.630 0.659 0.403 1.00 0.00 O ATOM 23 CB ALA A 2 -19.660 -0.832 -1.710 1.00 0.00 C ATOM 0 H ALA A 2 -18.663 -2.964 -1.703 1.00 0.00 H new ATOM 0 HA ALA A 2 -17.529 -0.410 -1.760 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -19.960 0.213 -1.625 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -19.698 -1.137 -2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -20.339 -1.453 -1.126 1.00 0.00 H new ATOM 29 N GLU A 3 -18.505 -1.241 1.239 1.00 0.00 N ATOM 30 CA GLU A 3 -18.531 -0.859 2.648 1.00 0.00 C ATOM 31 C GLU A 3 -17.178 -0.464 3.240 1.00 0.00 C ATOM 32 O GLU A 3 -17.154 0.327 4.179 1.00 0.00 O ATOM 33 CB GLU A 3 -19.158 -1.997 3.454 1.00 0.00 C ATOM 34 CG GLU A 3 -18.354 -3.295 3.344 1.00 0.00 C ATOM 35 CD GLU A 3 -19.102 -4.441 4.010 1.00 0.00 C ATOM 36 OE1 GLU A 3 -20.056 -4.941 3.376 1.00 0.00 O ATOM 37 OE2 GLU A 3 -18.729 -4.784 5.147 1.00 0.00 O ATOM 0 H GLU A 3 -18.820 -2.199 1.085 1.00 0.00 H new ATOM 0 HA GLU A 3 -19.130 0.050 2.710 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -19.228 -1.703 4.501 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -20.175 -2.171 3.103 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -18.174 -3.531 2.295 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -17.379 -3.167 3.814 1.00 0.00 H new ATOM 44 N PHE A 4 -16.075 -0.987 2.694 1.00 0.00 N ATOM 45 CA PHE A 4 -14.717 -0.642 3.087 1.00 0.00 C ATOM 46 C PHE A 4 -13.907 0.017 1.975 1.00 0.00 C ATOM 47 O PHE A 4 -12.852 0.586 2.257 1.00 0.00 O ATOM 48 CB PHE A 4 -14.030 -1.896 3.581 1.00 0.00 C ATOM 49 CG PHE A 4 -13.727 -2.896 2.513 1.00 0.00 C ATOM 50 CD1 PHE A 4 -12.573 -2.743 1.738 1.00 0.00 C ATOM 51 CD2 PHE A 4 -14.615 -3.952 2.291 1.00 0.00 C ATOM 52 CE1 PHE A 4 -12.280 -3.689 0.748 1.00 0.00 C ATOM 53 CE2 PHE A 4 -14.289 -4.932 1.346 1.00 0.00 C ATOM 54 CZ PHE A 4 -13.108 -4.816 0.595 1.00 0.00 C ATOM 0 H PHE A 4 -16.110 -1.680 1.947 1.00 0.00 H new ATOM 0 HA PHE A 4 -14.778 0.105 3.879 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.099 -1.615 4.074 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -14.660 -2.368 4.335 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -11.914 -1.903 1.902 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -15.542 -4.011 2.842 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -11.423 -3.554 0.105 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -14.945 -5.776 1.195 1.00 0.00 H new ATOM 0 HZ PHE A 4 -12.835 -5.594 -0.102 1.00 0.00 H new ATOM 64 N ARG A 5 -14.418 -0.021 0.739 1.00 0.00 N ATOM 65 CA ARG A 5 -14.031 0.874 -0.335 1.00 0.00 C ATOM 66 C ARG A 5 -14.638 2.245 -0.066 1.00 0.00 C ATOM 67 O ARG A 5 -15.573 2.697 -0.725 1.00 0.00 O ATOM 68 CB ARG A 5 -14.471 0.286 -1.674 1.00 0.00 C ATOM 69 CG ARG A 5 -13.621 -0.917 -2.106 1.00 0.00 C ATOM 70 CD ARG A 5 -12.136 -0.590 -2.209 1.00 0.00 C ATOM 71 NE ARG A 5 -11.873 0.616 -3.015 1.00 0.00 N ATOM 72 CZ ARG A 5 -11.396 0.632 -4.266 1.00 0.00 C ATOM 73 NH1 ARG A 5 -11.128 -0.505 -4.906 1.00 0.00 N ATOM 74 NH2 ARG A 5 -11.180 1.795 -4.887 1.00 0.00 N ATOM 0 H ARG A 5 -15.130 -0.696 0.460 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.948 0.990 -0.381 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -15.515 -0.019 -1.606 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -14.414 1.059 -2.441 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.760 -1.728 -1.392 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.976 -1.278 -3.071 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.729 -0.449 -1.208 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.611 -1.438 -2.649 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.072 1.518 -2.582 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.286 -1.400 -4.443 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.765 -0.481 -5.859 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.378 2.673 -4.408 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.817 1.804 -5.840 1.00 0.00 H new ATOM 88 N ARG A 6 -14.075 2.878 0.961 1.00 0.00 N ATOM 89 CA ARG A 6 -14.432 4.153 1.498 1.00 0.00 C ATOM 90 C ARG A 6 -13.363 5.158 1.064 1.00 0.00 C ATOM 91 O ARG A 6 -12.187 4.832 0.902 1.00 0.00 O ATOM 92 CB ARG A 6 -14.546 4.027 3.024 1.00 0.00 C ATOM 93 CG ARG A 6 -15.609 3.030 3.514 1.00 0.00 C ATOM 94 CD ARG A 6 -17.073 3.425 3.338 1.00 0.00 C ATOM 95 NE ARG A 6 -17.579 3.043 2.026 1.00 0.00 N ATOM 96 CZ ARG A 6 -18.183 3.853 1.157 1.00 0.00 C ATOM 97 NH1 ARG A 6 -18.439 5.130 1.434 1.00 0.00 N ATOM 98 NH2 ARG A 6 -18.531 3.374 -0.028 1.00 0.00 N ATOM 0 H ARG A 6 -13.294 2.462 1.468 1.00 0.00 H new ATOM 0 HA ARG A 6 -15.396 4.503 1.129 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -13.577 3.727 3.423 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -14.771 5.009 3.439 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.450 2.085 2.995 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -15.435 2.845 4.574 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -17.674 2.949 4.113 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -17.178 4.502 3.469 1.00 0.00 H new ATOM 0 HE ARG A 6 -17.460 2.069 1.748 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -18.171 5.520 2.338 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -18.903 5.719 0.742 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -18.336 2.401 -0.262 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -18.994 3.979 -0.706 1.00 0.00 H new ATOM 112 N ASP A 7 -13.809 6.393 0.875 1.00 0.00 N ATOM 113 CA ASP A 7 -13.007 7.556 0.525 1.00 0.00 C ATOM 114 C ASP A 7 -12.260 8.110 1.738 1.00 0.00 C ATOM 115 O ASP A 7 -11.295 8.856 1.594 1.00 0.00 O ATOM 116 CB ASP A 7 -13.972 8.632 0.017 1.00 0.00 C ATOM 117 CG ASP A 7 -14.639 8.262 -1.318 1.00 0.00 C ATOM 118 OD1 ASP A 7 -13.941 7.691 -2.187 1.00 0.00 O ATOM 119 OD2 ASP A 7 -15.852 8.535 -1.441 1.00 0.00 O ATOM 0 H ASP A 7 -14.799 6.622 0.968 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.268 7.272 -0.225 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -14.744 8.803 0.767 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -13.430 9.570 -0.102 1.00 0.00 H new ATOM 124 N SER A 8 -12.735 7.768 2.935 1.00 0.00 N ATOM 125 CA SER A 8 -12.373 8.396 4.179 1.00 0.00 C ATOM 126 C SER A 8 -11.085 7.848 4.796 1.00 0.00 C ATOM 127 O SER A 8 -10.837 8.135 5.963 1.00 0.00 O ATOM 128 CB SER A 8 -13.561 8.243 5.125 1.00 0.00 C ATOM 129 OG SER A 8 -14.633 8.999 4.608 1.00 0.00 O ATOM 0 H SER A 8 -13.410 7.013 3.056 1.00 0.00 H new ATOM 0 HA SER A 8 -12.152 9.447 3.992 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.843 7.194 5.215 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.298 8.589 6.125 1.00 0.00 H new ATOM 0 HG SER A 8 -15.409 8.914 5.200 1.00 0.00 H new ATOM 135 N GLY A 9 -10.285 7.067 4.051 1.00 0.00 N ATOM 136 CA GLY A 9 -8.982 6.602 4.471 1.00 0.00 C ATOM 137 C GLY A 9 -8.010 7.235 3.483 1.00 0.00 C ATOM 138 O GLY A 9 -8.031 8.447 3.324 1.00 0.00 O ATOM 0 H GLY A 9 -10.546 6.742 3.120 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.763 6.908 5.494 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.922 5.514 4.444 1.00 0.00 H new ATOM 142 N TYR A 10 -7.192 6.478 2.753 1.00 0.00 N ATOM 143 CA TYR A 10 -7.015 5.057 2.818 1.00 0.00 C ATOM 144 C TYR A 10 -5.776 4.663 2.020 1.00 0.00 C ATOM 145 O TYR A 10 -5.423 5.306 1.034 1.00 0.00 O ATOM 146 CB TYR A 10 -8.246 4.397 2.179 1.00 0.00 C ATOM 147 CG TYR A 10 -8.888 3.347 3.046 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.120 2.344 3.656 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.273 3.380 3.248 1.00 0.00 C ATOM 150 CE1 TYR A 10 -8.735 1.343 4.410 1.00 0.00 C ATOM 151 CE2 TYR A 10 -10.899 2.374 3.989 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.139 1.324 4.544 1.00 0.00 C ATOM 153 OH TYR A 10 -10.755 0.335 5.250 1.00 0.00 O ATOM 0 H TYR A 10 -6.590 6.896 2.043 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.896 4.738 3.853 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.983 5.167 1.951 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.954 3.944 1.231 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.046 2.346 3.542 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.859 4.185 2.830 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.136 0.584 4.890 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.968 2.401 4.137 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.724 0.480 5.239 1.00 0.00 H new ATOM 163 N GLU A 11 -5.220 3.506 2.368 1.00 0.00 N ATOM 164 CA GLU A 11 -4.778 2.548 1.388 1.00 0.00 C ATOM 165 C GLU A 11 -5.428 1.208 1.744 1.00 0.00 C ATOM 166 O GLU A 11 -5.005 0.531 2.684 1.00 0.00 O ATOM 167 CB GLU A 11 -3.271 2.487 1.462 1.00 0.00 C ATOM 168 CG GLU A 11 -2.685 1.577 0.391 1.00 0.00 C ATOM 169 CD GLU A 11 -1.341 1.035 0.806 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.532 1.916 1.423 1.00 0.00 O ATOM 171 OE2 GLU A 11 -1.041 -0.050 0.590 1.00 0.00 O ATOM 0 H GLU A 11 -5.069 3.217 3.335 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.060 2.813 0.369 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.861 3.491 1.349 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.970 2.129 2.447 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.369 0.750 0.199 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.584 2.130 -0.543 1.00 0.00 H new ATOM 178 N VAL A 12 -6.478 0.853 0.995 1.00 0.00 N ATOM 179 CA VAL A 12 -7.341 -0.299 1.239 1.00 0.00 C ATOM 180 C VAL A 12 -6.591 -1.620 1.218 1.00 0.00 C ATOM 181 O VAL A 12 -7.091 -2.600 1.763 1.00 0.00 O ATOM 182 CB VAL A 12 -8.524 -0.294 0.252 1.00 0.00 C ATOM 183 CG1 VAL A 12 -9.335 -1.596 0.275 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.484 0.828 0.645 1.00 0.00 C ATOM 0 H VAL A 12 -6.758 1.384 0.170 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.732 -0.204 2.252 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.100 -0.166 -0.744 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.153 -1.528 -0.442 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.688 -2.432 0.009 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.741 -1.754 1.274 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.327 0.844 -0.045 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.848 0.657 1.658 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -8.963 1.784 0.603 1.00 0.00 H new ATOM 194 N HIS A 13 -5.389 -1.652 0.645 1.00 0.00 N ATOM 195 CA HIS A 13 -4.613 -2.863 0.577 1.00 0.00 C ATOM 196 C HIS A 13 -4.248 -3.448 1.954 1.00 0.00 C ATOM 197 O HIS A 13 -3.931 -4.633 2.051 1.00 0.00 O ATOM 198 CB HIS A 13 -3.373 -2.557 -0.251 1.00 0.00 C ATOM 199 CG HIS A 13 -2.481 -3.738 -0.467 1.00 0.00 C ATOM 200 ND1 HIS A 13 -2.739 -4.798 -1.299 1.00 0.00 N ATOM 201 CD2 HIS A 13 -1.292 -3.983 0.162 1.00 0.00 C ATOM 202 CE1 HIS A 13 -1.728 -5.665 -1.162 1.00 0.00 C ATOM 203 NE2 HIS A 13 -0.804 -5.202 -0.305 1.00 0.00 N ATOM 0 H HIS A 13 -4.939 -0.840 0.222 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.216 -3.642 0.110 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.683 -2.166 -1.220 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.804 -1.770 0.243 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -0.815 -3.345 0.891 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.664 -6.614 -1.674 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.075 -5.651 -0.048 1.00 0.00 H new ATOM 211 N HIS A 14 -4.322 -2.624 3.007 1.00 0.00 N ATOM 212 CA HIS A 14 -4.057 -3.013 4.387 1.00 0.00 C ATOM 213 C HIS A 14 -5.331 -3.204 5.227 1.00 0.00 C ATOM 214 O HIS A 14 -5.230 -3.470 6.424 1.00 0.00 O ATOM 215 CB HIS A 14 -3.145 -1.956 5.007 1.00 0.00 C ATOM 216 CG HIS A 14 -1.799 -1.893 4.341 1.00 0.00 C ATOM 217 ND1 HIS A 14 -0.785 -2.825 4.387 1.00 0.00 N ATOM 218 CD2 HIS A 14 -1.410 -0.911 3.484 1.00 0.00 C ATOM 219 CE1 HIS A 14 0.181 -2.401 3.553 1.00 0.00 C ATOM 220 NE2 HIS A 14 -0.141 -1.237 2.991 1.00 0.00 N ATOM 0 H HIS A 14 -4.576 -1.641 2.913 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.573 -3.990 4.380 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.626 -0.980 4.939 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.012 -2.172 6.067 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -0.770 -3.677 4.948 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.982 -0.031 3.228 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.100 -2.936 3.363 1.00 0.00 H new ATOM 228 N GLN A 15 -6.520 -3.089 4.621 1.00 0.00 N ATOM 229 CA GLN A 15 -7.788 -3.490 5.184 1.00 0.00 C ATOM 230 C GLN A 15 -8.508 -4.510 4.304 1.00 0.00 C ATOM 231 O GLN A 15 -8.085 -4.808 3.190 1.00 0.00 O ATOM 232 CB GLN A 15 -8.650 -2.259 5.475 1.00 0.00 C ATOM 233 CG GLN A 15 -8.315 -1.633 6.838 1.00 0.00 C ATOM 234 CD GLN A 15 -8.734 -2.507 8.029 1.00 0.00 C ATOM 235 OE1 GLN A 15 -9.038 -3.691 7.908 1.00 0.00 O ATOM 236 NE2 GLN A 15 -8.763 -1.920 9.216 1.00 0.00 N ATOM 0 H GLN A 15 -6.614 -2.695 3.685 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.597 -3.995 6.131 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.502 -1.518 4.689 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.703 -2.540 5.454 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.242 -1.449 6.891 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.809 -0.664 6.916 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.509 -0.936 9.305 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -9.040 -2.452 10.041 1.00 0.00 H new ATOM 245 N LYS A 16 -9.578 -5.092 4.857 1.00 0.00 N ATOM 246 CA LYS A 16 -10.199 -6.300 4.318 1.00 0.00 C ATOM 247 C LYS A 16 -11.630 -6.049 3.831 1.00 0.00 C ATOM 248 O LYS A 16 -12.047 -6.613 2.825 1.00 0.00 O ATOM 249 CB LYS A 16 -10.168 -7.410 5.383 1.00 0.00 C ATOM 250 CG LYS A 16 -8.740 -7.746 5.831 1.00 0.00 C ATOM 251 CD LYS A 16 -8.706 -9.014 6.696 1.00 0.00 C ATOM 252 CE LYS A 16 -7.270 -9.343 7.103 1.00 0.00 C ATOM 253 NZ LYS A 16 -6.693 -8.297 7.958 1.00 0.00 N ATOM 0 H LYS A 16 -10.037 -4.734 5.695 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.626 -6.616 3.446 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.754 -7.098 6.248 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.642 -8.307 4.984 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.106 -7.884 4.955 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.328 -6.909 6.394 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.319 -8.871 7.586 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.135 -9.850 6.144 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.251 -10.296 7.631 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.657 -9.462 6.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.815 -8.648 8.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.484 -7.455 7.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.371 -8.046 8.705 1.00 0.00 H new HETATM 267 N NH2 A 17 -12.397 -5.202 4.513 1.00 0.00 N TER 270 NH2 A 17 HETATM 271 C ACE B 0 11.846 5.890 -5.893 1.00 0.00 C HETATM 272 O ACE B 0 11.481 5.952 -7.066 1.00 0.00 O HETATM 273 CH3 ACE B 0 10.796 5.852 -4.787 1.00 0.00 C HETATM 0 H1 ACE B 0 10.905 4.932 -4.213 1.00 0.00 H new HETATM 0 H2 ACE B 0 10.931 6.709 -4.127 1.00 0.00 H new HETATM 0 H3 ACE B 0 9.800 5.888 -5.229 1.00 0.00 H new ATOM 277 N ASP B 1 13.133 5.830 -5.518 1.00 0.00 N ATOM 278 CA ASP B 1 14.262 5.770 -6.445 1.00 0.00 C ATOM 279 C ASP B 1 14.705 4.327 -6.696 1.00 0.00 C ATOM 280 O ASP B 1 14.427 3.453 -5.882 1.00 0.00 O ATOM 281 CB ASP B 1 15.447 6.561 -5.880 1.00 0.00 C ATOM 282 CG ASP B 1 16.532 6.777 -6.924 1.00 0.00 C ATOM 283 OD1 ASP B 1 16.202 6.989 -8.092 1.00 0.00 O ATOM 284 OD2 ASP B 1 17.718 6.675 -6.494 1.00 0.00 O ATOM 0 H ASP B 1 13.419 5.822 -4.539 1.00 0.00 H new ATOM 0 HA ASP B 1 13.935 6.205 -7.390 1.00 0.00 H new ATOM 0 HB2 ASP B 1 15.098 7.526 -5.514 1.00 0.00 H new ATOM 0 HB3 ASP B 1 15.865 6.028 -5.026 1.00 0.00 H new ATOM 289 N ALA B 2 15.423 4.105 -7.807 1.00 0.00 N ATOM 290 CA ALA B 2 15.742 2.801 -8.383 1.00 0.00 C ATOM 291 C ALA B 2 16.379 1.816 -7.419 1.00 0.00 C ATOM 292 O ALA B 2 16.134 0.622 -7.531 1.00 0.00 O ATOM 293 CB ALA B 2 16.687 3.016 -9.557 1.00 0.00 C ATOM 0 H ALA B 2 15.814 4.873 -8.352 1.00 0.00 H new ATOM 0 HA ALA B 2 14.793 2.356 -8.681 1.00 0.00 H new ATOM 0 HB1 ALA B 2 16.939 2.054 -10.003 1.00 0.00 H new ATOM 0 HB2 ALA B 2 16.203 3.646 -10.303 1.00 0.00 H new ATOM 0 HB3 ALA B 2 17.597 3.503 -9.207 1.00 0.00 H new ATOM 299 N GLU B 3 17.183 2.312 -6.484 1.00 0.00 N ATOM 300 CA GLU B 3 18.001 1.505 -5.594 1.00 0.00 C ATOM 301 C GLU B 3 17.146 0.710 -4.612 1.00 0.00 C ATOM 302 O GLU B 3 17.514 -0.404 -4.250 1.00 0.00 O ATOM 303 CB GLU B 3 18.912 2.442 -4.809 1.00 0.00 C ATOM 304 CG GLU B 3 19.581 3.489 -5.692 1.00 0.00 C ATOM 305 CD GLU B 3 20.676 4.222 -4.928 1.00 0.00 C ATOM 306 OE1 GLU B 3 20.308 4.962 -3.984 1.00 0.00 O ATOM 307 OE2 GLU B 3 21.852 3.998 -5.267 1.00 0.00 O ATOM 0 H GLU B 3 17.284 3.314 -6.322 1.00 0.00 H new ATOM 0 HA GLU B 3 18.575 0.796 -6.191 1.00 0.00 H new ATOM 0 HB2 GLU B 3 18.331 2.943 -4.035 1.00 0.00 H new ATOM 0 HB3 GLU B 3 19.679 1.856 -4.302 1.00 0.00 H new ATOM 0 HG2 GLU B 3 20.005 3.010 -6.574 1.00 0.00 H new ATOM 0 HG3 GLU B 3 18.837 4.203 -6.044 1.00 0.00 H new ATOM 314 N PHE B 4 16.017 1.302 -4.201 1.00 0.00 N ATOM 315 CA PHE B 4 15.050 0.726 -3.274 1.00 0.00 C ATOM 316 C PHE B 4 13.643 0.533 -3.854 1.00 0.00 C ATOM 317 O PHE B 4 12.799 -0.068 -3.193 1.00 0.00 O ATOM 318 CB PHE B 4 15.067 1.546 -1.995 1.00 0.00 C ATOM 319 CG PHE B 4 14.536 2.941 -2.141 1.00 0.00 C ATOM 320 CD1 PHE B 4 13.174 3.179 -1.937 1.00 0.00 C ATOM 321 CD2 PHE B 4 15.405 3.987 -2.471 1.00 0.00 C ATOM 322 CE1 PHE B 4 12.673 4.488 -2.020 1.00 0.00 C ATOM 323 CE2 PHE B 4 14.908 5.297 -2.564 1.00 0.00 C ATOM 324 CZ PHE B 4 13.545 5.549 -2.328 1.00 0.00 C ATOM 0 H PHE B 4 15.747 2.232 -4.521 1.00 0.00 H new ATOM 0 HA PHE B 4 15.357 -0.297 -3.056 1.00 0.00 H new ATOM 0 HB2 PHE B 4 14.481 1.026 -1.237 1.00 0.00 H new ATOM 0 HB3 PHE B 4 16.091 1.598 -1.626 1.00 0.00 H new ATOM 0 HD1 PHE B 4 12.508 2.358 -1.716 1.00 0.00 H new ATOM 0 HD2 PHE B 4 16.451 3.788 -2.653 1.00 0.00 H new ATOM 0 HE1 PHE B 4 11.624 4.680 -1.848 1.00 0.00 H new ATOM 0 HE2 PHE B 4 15.572 6.110 -2.817 1.00 0.00 H new ATOM 0 HZ PHE B 4 13.166 6.559 -2.383 1.00 0.00 H new ATOM 334 N ARG B 5 13.421 0.946 -5.107 1.00 0.00 N ATOM 335 CA ARG B 5 12.406 0.402 -5.998 1.00 0.00 C ATOM 336 C ARG B 5 12.876 -0.971 -6.477 1.00 0.00 C ATOM 337 O ARG B 5 13.382 -1.136 -7.586 1.00 0.00 O ATOM 338 CB ARG B 5 12.142 1.378 -7.146 1.00 0.00 C ATOM 339 CG ARG B 5 11.258 2.571 -6.725 1.00 0.00 C ATOM 340 CD ARG B 5 9.850 2.213 -6.232 1.00 0.00 C ATOM 341 NE ARG B 5 9.231 1.171 -7.045 1.00 0.00 N ATOM 342 CZ ARG B 5 8.730 1.339 -8.266 1.00 0.00 C ATOM 343 NH1 ARG B 5 8.595 2.539 -8.825 1.00 0.00 N ATOM 344 NH2 ARG B 5 8.377 0.260 -8.943 1.00 0.00 N ATOM 0 H ARG B 5 13.965 1.694 -5.537 1.00 0.00 H new ATOM 0 HA ARG B 5 11.455 0.273 -5.481 1.00 0.00 H new ATOM 0 HB2 ARG B 5 13.093 1.752 -7.525 1.00 0.00 H new ATOM 0 HB3 ARG B 5 11.660 0.846 -7.966 1.00 0.00 H new ATOM 0 HG2 ARG B 5 11.771 3.119 -5.935 1.00 0.00 H new ATOM 0 HG3 ARG B 5 11.165 3.248 -7.574 1.00 0.00 H new ATOM 0 HD2 ARG B 5 9.903 1.880 -5.196 1.00 0.00 H new ATOM 0 HD3 ARG B 5 9.223 3.105 -6.248 1.00 0.00 H new ATOM 0 HE ARG B 5 9.178 0.235 -6.643 1.00 0.00 H new ATOM 0 HH11 ARG B 5 8.881 3.375 -8.314 1.00 0.00 H new ATOM 0 HH12 ARG B 5 8.206 2.623 -9.764 1.00 0.00 H new ATOM 0 HH21 ARG B 5 8.492 -0.664 -8.526 1.00 0.00 H new ATOM 0 HH22 ARG B 5 7.989 0.351 -9.882 1.00 0.00 H new ATOM 358 N ARG B 6 12.726 -1.936 -5.568 1.00 0.00 N ATOM 359 CA ARG B 6 13.181 -3.300 -5.637 1.00 0.00 C ATOM 360 C ARG B 6 11.988 -4.242 -5.459 1.00 0.00 C ATOM 361 O ARG B 6 11.032 -3.920 -4.753 1.00 0.00 O ATOM 362 CB ARG B 6 14.191 -3.525 -4.501 1.00 0.00 C ATOM 363 CG ARG B 6 15.453 -2.663 -4.586 1.00 0.00 C ATOM 364 CD ARG B 6 16.431 -3.023 -5.712 1.00 0.00 C ATOM 365 NE ARG B 6 16.254 -2.193 -6.907 1.00 0.00 N ATOM 366 CZ ARG B 6 16.229 -2.631 -8.176 1.00 0.00 C ATOM 367 NH1 ARG B 6 16.341 -3.925 -8.473 1.00 0.00 N ATOM 368 NH2 ARG B 6 16.097 -1.758 -9.176 1.00 0.00 N ATOM 0 H ARG B 6 12.237 -1.752 -4.692 1.00 0.00 H new ATOM 0 HA ARG B 6 13.649 -3.498 -6.601 1.00 0.00 H new ATOM 0 HB2 ARG B 6 13.697 -3.328 -3.550 1.00 0.00 H new ATOM 0 HB3 ARG B 6 14.484 -4.575 -4.497 1.00 0.00 H new ATOM 0 HG2 ARG B 6 15.152 -1.623 -4.710 1.00 0.00 H new ATOM 0 HG3 ARG B 6 15.982 -2.731 -3.635 1.00 0.00 H new ATOM 0 HD2 ARG B 6 17.453 -2.914 -5.348 1.00 0.00 H new ATOM 0 HD3 ARG B 6 16.298 -4.071 -5.981 1.00 0.00 H new ATOM 0 HE ARG B 6 16.139 -1.190 -6.761 1.00 0.00 H new ATOM 0 HH11 ARG B 6 16.449 -4.612 -7.727 1.00 0.00 H new ATOM 0 HH12 ARG B 6 16.319 -4.229 -9.447 1.00 0.00 H new ATOM 0 HH21 ARG B 6 16.015 -0.761 -8.975 1.00 0.00 H new ATOM 0 HH22 ARG B 6 16.078 -2.087 -10.141 1.00 0.00 H new ATOM 382 N ASP B 7 12.093 -5.438 -6.045 1.00 0.00 N ATOM 383 CA ASP B 7 11.198 -6.561 -5.763 1.00 0.00 C ATOM 384 C ASP B 7 11.515 -7.259 -4.432 1.00 0.00 C ATOM 385 O ASP B 7 10.784 -8.156 -4.014 1.00 0.00 O ATOM 386 CB ASP B 7 11.318 -7.580 -6.886 1.00 0.00 C ATOM 387 CG ASP B 7 10.727 -7.032 -8.176 1.00 0.00 C ATOM 388 OD1 ASP B 7 11.486 -6.344 -8.884 1.00 0.00 O ATOM 389 OD2 ASP B 7 9.531 -7.310 -8.430 1.00 0.00 O ATOM 0 H ASP B 7 12.811 -5.655 -6.737 1.00 0.00 H new ATOM 0 HA ASP B 7 10.188 -6.159 -5.690 1.00 0.00 H new ATOM 0 HB2 ASP B 7 12.366 -7.836 -7.041 1.00 0.00 H new ATOM 0 HB3 ASP B 7 10.803 -8.499 -6.606 1.00 0.00 H new ATOM 394 N SER B 8 12.629 -6.881 -3.797 1.00 0.00 N ATOM 395 CA SER B 8 13.176 -7.498 -2.603 1.00 0.00 C ATOM 396 C SER B 8 12.432 -7.131 -1.309 1.00 0.00 C ATOM 397 O SER B 8 12.977 -7.349 -0.230 1.00 0.00 O ATOM 398 CB SER B 8 14.668 -7.168 -2.498 1.00 0.00 C ATOM 399 OG SER B 8 15.337 -7.533 -3.684 1.00 0.00 O ATOM 0 H SER B 8 13.195 -6.098 -4.124 1.00 0.00 H new ATOM 0 HA SER B 8 13.038 -8.574 -2.710 1.00 0.00 H new ATOM 0 HB2 SER B 8 14.799 -6.102 -2.313 1.00 0.00 H new ATOM 0 HB3 SER B 8 15.105 -7.695 -1.650 1.00 0.00 H new ATOM 0 HG SER B 8 16.289 -7.315 -3.603 1.00 0.00 H new ATOM 405 N GLY B 9 11.219 -6.568 -1.406 1.00 0.00 N ATOM 406 CA GLY B 9 10.303 -6.327 -0.309 1.00 0.00 C ATOM 407 C GLY B 9 8.942 -6.823 -0.806 1.00 0.00 C ATOM 408 O GLY B 9 8.767 -8.023 -0.986 1.00 0.00 O ATOM 0 H GLY B 9 10.842 -6.257 -2.301 1.00 0.00 H new ATOM 0 HA2 GLY B 9 10.614 -6.862 0.588 1.00 0.00 H new ATOM 0 HA3 GLY B 9 10.266 -5.268 -0.052 1.00 0.00 H new ATOM 412 N TYR B 10 7.977 -5.948 -1.104 1.00 0.00 N ATOM 413 CA TYR B 10 7.987 -4.528 -0.934 1.00 0.00 C ATOM 414 C TYR B 10 6.620 -3.960 -1.291 1.00 0.00 C ATOM 415 O TYR B 10 5.926 -4.450 -2.183 1.00 0.00 O ATOM 416 CB TYR B 10 9.021 -3.899 -1.871 1.00 0.00 C ATOM 417 CG TYR B 10 10.027 -3.024 -1.173 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.623 -2.128 -0.171 1.00 0.00 C ATOM 419 CD2 TYR B 10 11.375 -3.101 -1.545 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.545 -1.241 0.392 1.00 0.00 C ATOM 421 CE2 TYR B 10 12.304 -2.215 -0.987 1.00 0.00 C ATOM 422 CZ TYR B 10 11.886 -1.247 -0.046 1.00 0.00 C ATOM 423 OH TYR B 10 12.776 -0.346 0.459 1.00 0.00 O ATOM 0 H TYR B 10 7.095 -6.266 -1.507 1.00 0.00 H new ATOM 0 HA TYR B 10 8.233 -4.303 0.104 1.00 0.00 H new ATOM 0 HB2 TYR B 10 9.549 -4.693 -2.398 1.00 0.00 H new ATOM 0 HB3 TYR B 10 8.501 -3.307 -2.625 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.597 -2.124 0.166 1.00 0.00 H new ATOM 0 HD2 TYR B 10 11.697 -3.843 -2.261 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.231 -0.552 1.162 1.00 0.00 H new ATOM 0 HE2 TYR B 10 13.343 -2.271 -1.276 1.00 0.00 H new ATOM 0 HH TYR B 10 13.688 -0.631 0.243 1.00 0.00 H new ATOM 433 N GLU B 11 6.330 -2.824 -0.666 1.00 0.00 N ATOM 434 CA GLU B 11 5.425 -1.827 -1.156 1.00 0.00 C ATOM 435 C GLU B 11 6.052 -0.468 -0.817 1.00 0.00 C ATOM 436 O GLU B 11 5.758 0.139 0.213 1.00 0.00 O ATOM 437 CB GLU B 11 4.085 -2.057 -0.477 1.00 0.00 C ATOM 438 CG GLU B 11 2.992 -1.256 -1.186 1.00 0.00 C ATOM 439 CD GLU B 11 2.004 -0.808 -0.131 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.502 -1.511 0.610 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.772 0.531 -0.168 1.00 0.00 O ATOM 0 H GLU B 11 6.744 -2.576 0.233 1.00 0.00 H new ATOM 0 HA GLU B 11 5.256 -1.868 -2.232 1.00 0.00 H new ATOM 0 HB2 GLU B 11 3.838 -3.118 -0.494 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.143 -1.760 0.570 1.00 0.00 H new ATOM 0 HG2 GLU B 11 3.419 -0.396 -1.702 1.00 0.00 H new ATOM 0 HG3 GLU B 11 2.497 -1.867 -1.941 1.00 0.00 H new ATOM 448 N VAL B 12 6.974 -0.039 -1.685 1.00 0.00 N ATOM 449 CA VAL B 12 7.987 0.991 -1.474 1.00 0.00 C ATOM 450 C VAL B 12 7.391 2.318 -1.042 1.00 0.00 C ATOM 451 O VAL B 12 8.066 3.115 -0.391 1.00 0.00 O ATOM 452 CB VAL B 12 8.836 1.170 -2.752 1.00 0.00 C ATOM 453 CG1 VAL B 12 9.897 2.270 -2.586 1.00 0.00 C ATOM 454 CG2 VAL B 12 9.594 -0.120 -3.060 1.00 0.00 C ATOM 0 H VAL B 12 7.033 -0.435 -2.623 1.00 0.00 H new ATOM 0 HA VAL B 12 8.625 0.653 -0.658 1.00 0.00 H new ATOM 0 HB VAL B 12 8.143 1.436 -3.550 1.00 0.00 H new ATOM 0 HG11 VAL B 12 10.472 2.363 -3.507 1.00 0.00 H new ATOM 0 HG12 VAL B 12 9.407 3.218 -2.367 1.00 0.00 H new ATOM 0 HG13 VAL B 12 10.566 2.009 -1.766 1.00 0.00 H new ATOM 0 HG21 VAL B 12 10.190 0.015 -3.963 1.00 0.00 H new ATOM 0 HG22 VAL B 12 10.250 -0.365 -2.225 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.883 -0.932 -3.213 1.00 0.00 H new ATOM 464 N HIS B 13 6.128 2.544 -1.408 1.00 0.00 N ATOM 465 CA HIS B 13 5.505 3.838 -1.320 1.00 0.00 C ATOM 466 C HIS B 13 5.401 4.342 0.118 1.00 0.00 C ATOM 467 O HIS B 13 5.312 5.543 0.337 1.00 0.00 O ATOM 468 CB HIS B 13 4.141 3.807 -1.999 1.00 0.00 C ATOM 469 CG HIS B 13 4.128 2.994 -3.266 1.00 0.00 C ATOM 470 ND1 HIS B 13 5.000 3.120 -4.324 1.00 0.00 N ATOM 471 CD2 HIS B 13 3.368 1.883 -3.499 1.00 0.00 C ATOM 472 CE1 HIS B 13 4.766 2.109 -5.172 1.00 0.00 C ATOM 473 NE2 HIS B 13 3.781 1.327 -4.711 1.00 0.00 N ATOM 0 H HIS B 13 5.514 1.817 -1.776 1.00 0.00 H new ATOM 0 HA HIS B 13 6.144 4.549 -1.844 1.00 0.00 H new ATOM 0 HB2 HIS B 13 3.406 3.399 -1.305 1.00 0.00 H new ATOM 0 HB3 HIS B 13 3.832 4.827 -2.226 1.00 0.00 H new ATOM 0 HD2 HIS B 13 2.586 1.502 -2.859 1.00 0.00 H new ATOM 0 HE1 HIS B 13 5.298 1.947 -6.098 1.00 0.00 H new ATOM 0 HE2 HIS B 13 3.406 0.490 -5.158 1.00 0.00 H new ATOM 481 N HIS B 14 5.485 3.436 1.096 1.00 0.00 N ATOM 482 CA HIS B 14 5.625 3.815 2.496 1.00 0.00 C ATOM 483 C HIS B 14 6.387 2.783 3.329 1.00 0.00 C ATOM 484 O HIS B 14 6.416 2.884 4.555 1.00 0.00 O ATOM 485 CB HIS B 14 4.249 4.122 3.073 1.00 0.00 C ATOM 486 CG HIS B 14 3.377 2.905 3.149 1.00 0.00 C ATOM 487 ND1 HIS B 14 3.252 2.062 4.228 1.00 0.00 N ATOM 488 CD2 HIS B 14 2.581 2.424 2.151 1.00 0.00 C ATOM 489 CE1 HIS B 14 2.378 1.104 3.885 1.00 0.00 C ATOM 490 NE2 HIS B 14 1.954 1.275 2.633 1.00 0.00 N ATOM 0 H HIS B 14 5.458 2.429 0.937 1.00 0.00 H new ATOM 0 HA HIS B 14 6.240 4.714 2.542 1.00 0.00 H new ATOM 0 HB2 HIS B 14 4.363 4.547 4.070 1.00 0.00 H new ATOM 0 HB3 HIS B 14 3.761 4.878 2.458 1.00 0.00 H new ATOM 0 HD1 HIS B 14 3.734 2.149 5.123 1.00 0.00 H new ATOM 0 HD2 HIS B 14 2.459 2.854 1.168 1.00 0.00 H new ATOM 0 HE1 HIS B 14 2.061 0.302 4.535 1.00 0.00 H new ATOM 498 N GLN B 15 7.006 1.801 2.668 1.00 0.00 N ATOM 499 CA GLN B 15 7.954 0.891 3.250 1.00 0.00 C ATOM 500 C GLN B 15 9.376 1.311 2.907 1.00 0.00 C ATOM 501 O GLN B 15 9.625 2.037 1.942 1.00 0.00 O ATOM 502 CB GLN B 15 7.722 -0.518 2.725 1.00 0.00 C ATOM 503 CG GLN B 15 6.361 -1.093 3.116 1.00 0.00 C ATOM 504 CD GLN B 15 6.198 -2.524 2.609 1.00 0.00 C ATOM 505 OE1 GLN B 15 7.142 -3.157 2.148 1.00 0.00 O ATOM 506 NE2 GLN B 15 4.983 -3.046 2.673 1.00 0.00 N ATOM 0 H GLN B 15 6.844 1.625 1.677 1.00 0.00 H new ATOM 0 HA GLN B 15 7.818 0.910 4.331 1.00 0.00 H new ATOM 0 HB2 GLN B 15 7.807 -0.512 1.638 1.00 0.00 H new ATOM 0 HB3 GLN B 15 8.507 -1.173 3.103 1.00 0.00 H new ATOM 0 HG2 GLN B 15 6.254 -1.075 4.201 1.00 0.00 H new ATOM 0 HG3 GLN B 15 5.568 -0.467 2.707 1.00 0.00 H new ATOM 0 HE21 GLN B 15 4.213 -2.500 3.061 1.00 0.00 H new ATOM 0 HE22 GLN B 15 4.817 -3.994 2.335 1.00 0.00 H new ATOM 515 N LYS B 16 10.310 0.776 3.694 1.00 0.00 N ATOM 516 CA LYS B 16 11.739 1.003 3.556 1.00 0.00 C ATOM 517 C LYS B 16 12.521 -0.289 3.802 1.00 0.00 C ATOM 518 O LYS B 16 12.005 -1.277 4.321 1.00 0.00 O ATOM 519 CB LYS B 16 12.184 2.112 4.521 1.00 0.00 C ATOM 520 CG LYS B 16 11.510 3.446 4.177 1.00 0.00 C ATOM 521 CD LYS B 16 12.139 4.599 4.949 1.00 0.00 C ATOM 522 CE LYS B 16 11.513 5.889 4.460 1.00 0.00 C ATOM 523 NZ LYS B 16 12.115 7.046 5.120 1.00 0.00 N ATOM 0 H LYS B 16 10.080 0.153 4.468 1.00 0.00 H new ATOM 0 HA LYS B 16 11.949 1.324 2.536 1.00 0.00 H new ATOM 0 HB2 LYS B 16 11.936 1.829 5.544 1.00 0.00 H new ATOM 0 HB3 LYS B 16 13.267 2.226 4.475 1.00 0.00 H new ATOM 0 HG2 LYS B 16 11.595 3.633 3.107 1.00 0.00 H new ATOM 0 HG3 LYS B 16 10.446 3.389 4.408 1.00 0.00 H new ATOM 0 HD2 LYS B 16 11.972 4.477 6.019 1.00 0.00 H new ATOM 0 HD3 LYS B 16 13.218 4.617 4.795 1.00 0.00 H new ATOM 0 HE2 LYS B 16 11.642 5.974 3.381 1.00 0.00 H new ATOM 0 HE3 LYS B 16 10.440 5.873 4.653 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 11.669 7.917 4.768 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 11.970 6.974 6.147 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 13.134 7.071 4.915 1.00 0.00 H new HETATM 537 N NH2 B 17 13.797 -0.271 3.434 1.00 0.00 N TER 540 NH2 B 17 HETATM 541 ZN ZN A 101 0.635 0.115 1.636 1.00 0.00 ZN