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= 0.0147 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0279 X(o=-0.028,f=-0.32) USER MOD Single : A 15 GLN : amide:sc= -0.194 K(o=-0.19,f=-1.3) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 10 TYR OH : rot 164:sc= 0.231 USER MOD Single : B 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 15 GLN : amide:sc= 0.664 K(o=0.66,f=-5.1!) USER MOD Single : B 16 LYS NZ :NH3+ 177:sc= 0.803 (180deg=0.786) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -13.041 -4.159 -1.071 1.00 0.00 C HETATM 2 O ACE A 0 -13.421 -3.901 -2.208 1.00 0.00 O HETATM 3 CH3 ACE A 0 -11.581 -4.491 -0.826 1.00 0.00 C HETATM 0 H1 ACE A 0 -11.156 -3.769 -0.129 1.00 0.00 H new HETATM 0 H2 ACE A 0 -11.502 -5.493 -0.404 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.035 -4.450 -1.769 1.00 0.00 H new ATOM 7 N ASP A 1 -13.861 -4.176 -0.016 1.00 0.00 N ATOM 8 CA ASP A 1 -15.293 -3.902 -0.100 1.00 0.00 C ATOM 9 C ASP A 1 -15.555 -2.399 -0.189 1.00 0.00 C ATOM 10 O ASP A 1 -14.777 -1.601 0.332 1.00 0.00 O ATOM 11 CB ASP A 1 -16.029 -4.506 1.100 1.00 0.00 C ATOM 12 CG ASP A 1 -15.755 -5.994 1.236 1.00 0.00 C ATOM 13 OD1 ASP A 1 -16.468 -6.771 0.597 1.00 0.00 O ATOM 14 OD2 ASP A 1 -14.810 -6.351 1.981 1.00 0.00 O ATOM 0 H ASP A 1 -13.542 -4.383 0.930 1.00 0.00 H new ATOM 0 HA ASP A 1 -15.674 -4.368 -1.008 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.720 -3.994 2.012 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -17.101 -4.342 0.990 1.00 0.00 H new ATOM 19 N ALA A 2 -16.673 -2.037 -0.835 1.00 0.00 N ATOM 20 CA ALA A 2 -17.077 -0.665 -1.122 1.00 0.00 C ATOM 21 C ALA A 2 -17.163 0.182 0.137 1.00 0.00 C ATOM 22 O ALA A 2 -16.709 1.317 0.123 1.00 0.00 O ATOM 23 CB ALA A 2 -18.428 -0.671 -1.842 1.00 0.00 C ATOM 0 H ALA A 2 -17.342 -2.724 -1.183 1.00 0.00 H new ATOM 0 HA ALA A 2 -16.315 -0.219 -1.761 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -18.730 0.354 -2.057 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -18.340 -1.227 -2.776 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -19.177 -1.145 -1.207 1.00 0.00 H new ATOM 29 N GLU A 3 -17.680 -0.383 1.229 1.00 0.00 N ATOM 30 CA GLU A 3 -17.792 0.266 2.525 1.00 0.00 C ATOM 31 C GLU A 3 -16.462 0.783 3.070 1.00 0.00 C ATOM 32 O GLU A 3 -16.516 1.670 3.907 1.00 0.00 O ATOM 33 CB GLU A 3 -18.435 -0.696 3.525 1.00 0.00 C ATOM 34 CG GLU A 3 -17.579 -1.948 3.729 1.00 0.00 C ATOM 35 CD GLU A 3 -18.245 -2.982 4.612 1.00 0.00 C ATOM 36 OE1 GLU A 3 -18.812 -2.578 5.651 1.00 0.00 O ATOM 37 OE2 GLU A 3 -18.188 -4.167 4.272 1.00 0.00 O ATOM 0 H GLU A 3 -18.043 -1.336 1.230 1.00 0.00 H new ATOM 0 HA GLU A 3 -18.421 1.145 2.383 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -18.575 -0.190 4.480 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -19.424 -0.984 3.170 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.360 -2.394 2.759 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.625 -1.661 4.171 1.00 0.00 H new ATOM 44 N PHE A 4 -15.311 0.268 2.607 1.00 0.00 N ATOM 45 CA PHE A 4 -13.970 0.718 2.987 1.00 0.00 C ATOM 46 C PHE A 4 -13.308 1.603 1.941 1.00 0.00 C ATOM 47 O PHE A 4 -12.319 2.247 2.275 1.00 0.00 O ATOM 48 CB PHE A 4 -13.068 -0.488 3.252 1.00 0.00 C ATOM 49 CG PHE A 4 -13.654 -1.408 4.286 1.00 0.00 C ATOM 50 CD1 PHE A 4 -13.822 -0.954 5.602 1.00 0.00 C ATOM 51 CD2 PHE A 4 -14.139 -2.665 3.903 1.00 0.00 C ATOM 52 CE1 PHE A 4 -14.486 -1.759 6.539 1.00 0.00 C ATOM 53 CE2 PHE A 4 -14.818 -3.467 4.835 1.00 0.00 C ATOM 54 CZ PHE A 4 -15.000 -3.009 6.151 1.00 0.00 C ATOM 0 H PHE A 4 -15.293 -0.499 1.935 1.00 0.00 H new ATOM 0 HA PHE A 4 -14.097 1.317 3.888 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -12.913 -1.037 2.323 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -12.089 -0.143 3.585 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -13.441 0.014 5.893 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -13.991 -3.017 2.893 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -14.602 -1.419 7.558 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -15.199 -4.434 4.541 1.00 0.00 H new ATOM 0 HZ PHE A 4 -15.535 -3.618 6.865 1.00 0.00 H new ATOM 64 N ARG A 5 -13.843 1.675 0.714 1.00 0.00 N ATOM 65 CA ARG A 5 -13.382 2.571 -0.343 1.00 0.00 C ATOM 66 C ARG A 5 -13.815 4.027 -0.059 1.00 0.00 C ATOM 67 O ARG A 5 -14.295 4.726 -0.946 1.00 0.00 O ATOM 68 CB ARG A 5 -13.876 2.058 -1.709 1.00 0.00 C ATOM 69 CG ARG A 5 -13.497 0.607 -2.061 1.00 0.00 C ATOM 70 CD ARG A 5 -12.027 0.221 -1.844 1.00 0.00 C ATOM 71 NE ARG A 5 -11.100 1.142 -2.516 1.00 0.00 N ATOM 72 CZ ARG A 5 -10.883 1.198 -3.837 1.00 0.00 C ATOM 73 NH1 ARG A 5 -11.479 0.366 -4.689 1.00 0.00 N ATOM 74 NH2 ARG A 5 -10.057 2.116 -4.329 1.00 0.00 N ATOM 0 H ARG A 5 -14.630 1.093 0.427 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.292 2.576 -0.368 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.962 2.146 -1.737 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.483 2.714 -2.485 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -14.119 -0.063 -1.468 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.747 0.431 -3.107 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.812 0.209 -0.776 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.862 -0.791 -2.214 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.579 1.792 -1.928 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.125 -0.343 -4.342 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.290 0.438 -5.689 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.592 2.773 -3.702 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.888 2.164 -5.334 1.00 0.00 H new ATOM 88 N ARG A 6 -13.675 4.472 1.196 1.00 0.00 N ATOM 89 CA ARG A 6 -14.128 5.748 1.721 1.00 0.00 C ATOM 90 C ARG A 6 -13.057 6.829 1.603 1.00 0.00 C ATOM 91 O ARG A 6 -11.863 6.548 1.693 1.00 0.00 O ATOM 92 CB ARG A 6 -14.506 5.582 3.198 1.00 0.00 C ATOM 93 CG ARG A 6 -15.547 4.493 3.473 1.00 0.00 C ATOM 94 CD ARG A 6 -16.917 4.670 2.805 1.00 0.00 C ATOM 95 NE ARG A 6 -16.991 4.025 1.484 1.00 0.00 N ATOM 96 CZ ARG A 6 -17.263 4.610 0.306 1.00 0.00 C ATOM 97 NH1 ARG A 6 -17.374 5.929 0.161 1.00 0.00 N ATOM 98 NH2 ARG A 6 -17.434 3.855 -0.775 1.00 0.00 N ATOM 0 H ARG A 6 -13.212 3.909 1.909 1.00 0.00 H new ATOM 0 HA ARG A 6 -14.990 6.061 1.132 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -13.604 5.355 3.767 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -14.887 6.533 3.571 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.133 3.537 3.153 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -15.699 4.430 4.551 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -17.689 4.254 3.452 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -17.130 5.734 2.698 1.00 0.00 H new ATOM 0 HE ARG A 6 -16.816 3.020 1.461 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -17.251 6.543 0.966 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -17.582 6.326 -0.755 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -17.358 2.840 -0.705 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -17.641 4.291 -1.674 1.00 0.00 H new ATOM 112 N ASP A 7 -13.490 8.090 1.507 1.00 0.00 N ATOM 113 CA ASP A 7 -12.597 9.248 1.507 1.00 0.00 C ATOM 114 C ASP A 7 -11.804 9.399 2.812 1.00 0.00 C ATOM 115 O ASP A 7 -10.812 10.114 2.861 1.00 0.00 O ATOM 116 CB ASP A 7 -13.376 10.510 1.148 1.00 0.00 C ATOM 117 CG ASP A 7 -14.309 11.000 2.248 1.00 0.00 C ATOM 118 OD1 ASP A 7 -15.308 10.305 2.505 1.00 0.00 O ATOM 119 OD2 ASP A 7 -14.036 12.072 2.815 1.00 0.00 O ATOM 0 H ASP A 7 -14.477 8.335 1.427 1.00 0.00 H new ATOM 0 HA ASP A 7 -11.842 9.081 0.739 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -12.669 11.304 0.906 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -13.961 10.319 0.248 1.00 0.00 H new ATOM 124 N SER A 8 -12.211 8.664 3.845 1.00 0.00 N ATOM 125 CA SER A 8 -11.555 8.518 5.133 1.00 0.00 C ATOM 126 C SER A 8 -10.090 8.071 5.075 1.00 0.00 C ATOM 127 O SER A 8 -9.436 8.147 6.107 1.00 0.00 O ATOM 128 CB SER A 8 -12.302 7.451 5.933 1.00 0.00 C ATOM 129 OG SER A 8 -13.684 7.708 5.962 1.00 0.00 O ATOM 0 H SER A 8 -13.071 8.117 3.795 1.00 0.00 H new ATOM 0 HA SER A 8 -11.572 9.511 5.581 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.122 6.470 5.492 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.914 7.419 6.951 1.00 0.00 H new ATOM 0 HG SER A 8 -14.136 7.009 6.479 1.00 0.00 H new ATOM 135 N GLY A 9 -9.573 7.575 3.940 1.00 0.00 N ATOM 136 CA GLY A 9 -8.206 7.121 3.805 1.00 0.00 C ATOM 137 C GLY A 9 -7.761 7.370 2.362 1.00 0.00 C ATOM 138 O GLY A 9 -7.949 8.465 1.849 1.00 0.00 O ATOM 0 H GLY A 9 -10.115 7.482 3.081 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.558 7.654 4.500 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.131 6.061 4.049 1.00 0.00 H new ATOM 142 N TYR A 10 -7.192 6.397 1.649 1.00 0.00 N ATOM 143 CA TYR A 10 -7.140 4.999 2.001 1.00 0.00 C ATOM 144 C TYR A 10 -6.206 4.226 1.079 1.00 0.00 C ATOM 145 O TYR A 10 -6.072 4.557 -0.094 1.00 0.00 O ATOM 146 CB TYR A 10 -8.550 4.410 1.871 1.00 0.00 C ATOM 147 CG TYR A 10 -9.022 3.684 3.104 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.215 2.704 3.705 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.290 3.967 3.631 1.00 0.00 C ATOM 150 CE1 TYR A 10 -8.688 1.968 4.789 1.00 0.00 C ATOM 151 CE2 TYR A 10 -10.773 3.233 4.724 1.00 0.00 C ATOM 152 CZ TYR A 10 -9.975 2.213 5.295 1.00 0.00 C ATOM 153 OH TYR A 10 -10.417 1.461 6.335 1.00 0.00 O ATOM 0 H TYR A 10 -6.731 6.587 0.759 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.766 4.914 3.021 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.250 5.214 1.644 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.570 3.722 1.026 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.221 2.520 3.324 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.894 4.749 3.196 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.065 1.209 5.240 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.751 3.446 5.129 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.323 1.742 6.580 1.00 0.00 H new ATOM 163 N GLU A 11 -5.658 3.134 1.611 1.00 0.00 N ATOM 164 CA GLU A 11 -5.067 2.045 0.867 1.00 0.00 C ATOM 165 C GLU A 11 -5.589 0.721 1.472 1.00 0.00 C ATOM 166 O GLU A 11 -4.872 0.002 2.166 1.00 0.00 O ATOM 167 CB GLU A 11 -3.552 2.210 0.931 1.00 0.00 C ATOM 168 CG GLU A 11 -2.868 1.318 -0.105 1.00 0.00 C ATOM 169 CD GLU A 11 -1.434 0.999 0.283 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.850 1.726 1.114 1.00 0.00 O ATOM 171 OE2 GLU A 11 -0.933 -0.024 -0.199 1.00 0.00 O ATOM 0 H GLU A 11 -5.617 2.987 2.620 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.342 2.039 -0.188 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.287 3.252 0.753 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.195 1.956 1.929 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.430 0.390 -0.214 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.880 1.813 -1.076 1.00 0.00 H new ATOM 178 N VAL A 12 -6.878 0.447 1.229 1.00 0.00 N ATOM 179 CA VAL A 12 -7.763 -0.531 1.869 1.00 0.00 C ATOM 180 C VAL A 12 -7.213 -1.951 1.947 1.00 0.00 C ATOM 181 O VAL A 12 -7.634 -2.693 2.828 1.00 0.00 O ATOM 182 CB VAL A 12 -9.118 -0.520 1.122 1.00 0.00 C ATOM 183 CG1 VAL A 12 -10.055 -1.688 1.467 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.860 0.766 1.466 1.00 0.00 C ATOM 0 H VAL A 12 -7.377 0.960 0.502 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.869 -0.223 2.909 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.868 -0.607 0.065 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.978 -1.595 0.895 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -9.568 -2.631 1.218 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -10.284 -1.668 2.532 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.817 0.784 0.945 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.032 0.810 2.541 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -9.263 1.624 1.158 1.00 0.00 H new ATOM 194 N HIS A 13 -6.297 -2.345 1.061 1.00 0.00 N ATOM 195 CA HIS A 13 -5.778 -3.700 1.024 1.00 0.00 C ATOM 196 C HIS A 13 -4.817 -3.988 2.183 1.00 0.00 C ATOM 197 O HIS A 13 -4.450 -5.139 2.357 1.00 0.00 O ATOM 198 CB HIS A 13 -5.196 -3.963 -0.374 1.00 0.00 C ATOM 199 CG HIS A 13 -4.717 -5.365 -0.654 1.00 0.00 C ATOM 200 ND1 HIS A 13 -3.496 -5.896 -0.311 1.00 0.00 N ATOM 201 CD2 HIS A 13 -5.353 -6.304 -1.419 1.00 0.00 C ATOM 202 CE1 HIS A 13 -3.401 -7.120 -0.845 1.00 0.00 C ATOM 203 NE2 HIS A 13 -4.514 -7.416 -1.526 1.00 0.00 N ATOM 0 H HIS A 13 -5.899 -1.729 0.352 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.585 -4.415 1.183 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -5.956 -3.709 -1.113 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.360 -3.280 -0.529 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.332 -6.203 -1.863 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -2.548 -7.775 -0.741 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -4.711 -8.283 -2.025 1.00 0.00 H new ATOM 211 N HIS A 14 -4.465 -3.010 3.031 1.00 0.00 N ATOM 212 CA HIS A 14 -3.850 -3.281 4.332 1.00 0.00 C ATOM 213 C HIS A 14 -4.872 -3.462 5.469 1.00 0.00 C ATOM 214 O HIS A 14 -4.469 -3.689 6.605 1.00 0.00 O ATOM 215 CB HIS A 14 -2.886 -2.153 4.693 1.00 0.00 C ATOM 216 CG HIS A 14 -1.705 -2.020 3.780 1.00 0.00 C ATOM 217 ND1 HIS A 14 -0.707 -2.948 3.595 1.00 0.00 N ATOM 218 CD2 HIS A 14 -1.345 -0.896 3.094 1.00 0.00 C ATOM 219 CE1 HIS A 14 0.224 -2.388 2.809 1.00 0.00 C ATOM 220 NE2 HIS A 14 -0.114 -1.136 2.485 1.00 0.00 N ATOM 0 H HIS A 14 -4.599 -2.018 2.834 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.319 -4.227 4.230 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.435 -1.211 4.694 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.526 -2.313 5.709 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -0.680 -3.890 3.985 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.915 0.020 3.034 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.127 -2.883 2.481 1.00 0.00 H new ATOM 228 N GLN A 15 -6.173 -3.333 5.199 1.00 0.00 N ATOM 229 CA GLN A 15 -7.233 -3.226 6.191 1.00 0.00 C ATOM 230 C GLN A 15 -8.377 -4.184 5.877 1.00 0.00 C ATOM 231 O GLN A 15 -8.491 -4.688 4.768 1.00 0.00 O ATOM 232 CB GLN A 15 -7.740 -1.773 6.234 1.00 0.00 C ATOM 233 CG GLN A 15 -6.734 -0.805 6.888 1.00 0.00 C ATOM 234 CD GLN A 15 -6.445 -1.150 8.346 1.00 0.00 C ATOM 235 OE1 GLN A 15 -7.232 -1.821 8.991 1.00 0.00 O ATOM 236 NE2 GLN A 15 -5.324 -0.704 8.897 1.00 0.00 N ATOM 0 H GLN A 15 -6.526 -3.299 4.243 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.834 -3.501 7.167 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.952 -1.437 5.219 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.680 -1.738 6.784 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.802 -0.821 6.324 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.124 0.211 6.830 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.673 -0.143 8.347 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.113 -0.922 9.871 1.00 0.00 H new ATOM 245 N LYS A 16 -9.228 -4.431 6.875 1.00 0.00 N ATOM 246 CA LYS A 16 -10.320 -5.397 6.810 1.00 0.00 C ATOM 247 C LYS A 16 -11.527 -4.839 6.060 1.00 0.00 C ATOM 248 O LYS A 16 -12.193 -5.590 5.363 1.00 0.00 O ATOM 249 CB LYS A 16 -10.715 -5.795 8.238 1.00 0.00 C ATOM 250 CG LYS A 16 -9.575 -6.569 8.902 1.00 0.00 C ATOM 251 CD LYS A 16 -9.902 -6.900 10.353 1.00 0.00 C ATOM 252 CE LYS A 16 -8.696 -7.622 10.940 1.00 0.00 C ATOM 253 NZ LYS A 16 -8.905 -7.924 12.358 1.00 0.00 N ATOM 0 H LYS A 16 -9.173 -3.951 7.773 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.978 -6.273 6.258 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.948 -4.904 8.821 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.617 -6.407 8.217 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.388 -7.490 8.350 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.659 -5.980 8.859 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.116 -5.991 10.915 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.791 -7.528 10.412 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.517 -8.546 10.390 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.805 -7.004 10.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.070 -8.416 12.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.052 -7.039 12.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.742 -8.532 12.464 1.00 0.00 H new HETATM 267 N NH2 A 17 -11.805 -3.541 6.162 1.00 0.00 N TER 270 NH2 A 17 HETATM 271 C ACE B 0 12.736 4.844 4.258 1.00 0.00 C HETATM 272 O ACE B 0 13.921 4.957 3.965 1.00 0.00 O HETATM 273 CH3 ACE B 0 11.674 5.197 3.227 1.00 0.00 C HETATM 0 H1 ACE B 0 11.059 4.320 3.023 1.00 0.00 H new HETATM 0 H2 ACE B 0 11.045 5.999 3.613 1.00 0.00 H new HETATM 0 H3 ACE B 0 12.156 5.525 2.306 1.00 0.00 H new ATOM 277 N ASP B 1 12.318 4.434 5.460 1.00 0.00 N ATOM 278 CA ASP B 1 13.214 4.142 6.572 1.00 0.00 C ATOM 279 C ASP B 1 13.854 2.757 6.432 1.00 0.00 C ATOM 280 O ASP B 1 13.256 1.873 5.825 1.00 0.00 O ATOM 281 CB ASP B 1 12.444 4.261 7.886 1.00 0.00 C ATOM 282 CG ASP B 1 13.429 4.403 9.029 1.00 0.00 C ATOM 283 OD1 ASP B 1 13.865 5.544 9.263 1.00 0.00 O ATOM 284 OD2 ASP B 1 13.779 3.376 9.633 1.00 0.00 O ATOM 0 H ASP B 1 11.333 4.295 5.686 1.00 0.00 H new ATOM 0 HA ASP B 1 14.027 4.868 6.565 1.00 0.00 H new ATOM 0 HB2 ASP B 1 11.778 5.123 7.854 1.00 0.00 H new ATOM 0 HB3 ASP B 1 11.819 3.381 8.036 1.00 0.00 H new ATOM 289 N ALA B 2 15.053 2.585 7.010 1.00 0.00 N ATOM 290 CA ALA B 2 15.976 1.477 6.766 1.00 0.00 C ATOM 291 C ALA B 2 15.339 0.086 6.800 1.00 0.00 C ATOM 292 O ALA B 2 15.660 -0.726 5.944 1.00 0.00 O ATOM 293 CB ALA B 2 17.122 1.556 7.775 1.00 0.00 C ATOM 0 H ALA B 2 15.418 3.249 7.692 1.00 0.00 H new ATOM 0 HA ALA B 2 16.335 1.597 5.744 1.00 0.00 H new ATOM 0 HB1 ALA B 2 17.816 0.734 7.602 1.00 0.00 H new ATOM 0 HB2 ALA B 2 17.646 2.505 7.657 1.00 0.00 H new ATOM 0 HB3 ALA B 2 16.722 1.486 8.786 1.00 0.00 H new ATOM 299 N GLU B 3 14.433 -0.188 7.743 1.00 0.00 N ATOM 300 CA GLU B 3 13.821 -1.503 7.939 1.00 0.00 C ATOM 301 C GLU B 3 12.973 -1.996 6.760 1.00 0.00 C ATOM 302 O GLU B 3 12.837 -3.202 6.577 1.00 0.00 O ATOM 303 CB GLU B 3 12.965 -1.471 9.205 1.00 0.00 C ATOM 304 CG GLU B 3 11.859 -0.412 9.111 1.00 0.00 C ATOM 305 CD GLU B 3 11.029 -0.410 10.372 1.00 0.00 C ATOM 306 OE1 GLU B 3 10.265 -1.355 10.569 1.00 0.00 O ATOM 307 OE2 GLU B 3 11.168 0.550 11.157 1.00 0.00 O ATOM 0 H GLU B 3 14.099 0.513 8.404 1.00 0.00 H new ATOM 0 HA GLU B 3 14.644 -2.212 8.027 1.00 0.00 H new ATOM 0 HB2 GLU B 3 12.518 -2.452 9.368 1.00 0.00 H new ATOM 0 HB3 GLU B 3 13.598 -1.262 10.068 1.00 0.00 H new ATOM 0 HG2 GLU B 3 12.301 0.572 8.956 1.00 0.00 H new ATOM 0 HG3 GLU B 3 11.223 -0.615 8.249 1.00 0.00 H new ATOM 314 N PHE B 4 12.402 -1.090 5.963 1.00 0.00 N ATOM 315 CA PHE B 4 11.643 -1.442 4.772 1.00 0.00 C ATOM 316 C PHE B 4 12.291 -0.894 3.507 1.00 0.00 C ATOM 317 O PHE B 4 11.938 -1.337 2.423 1.00 0.00 O ATOM 318 CB PHE B 4 10.200 -0.986 4.932 1.00 0.00 C ATOM 319 CG PHE B 4 9.953 0.490 4.757 1.00 0.00 C ATOM 320 CD1 PHE B 4 9.671 0.999 3.477 1.00 0.00 C ATOM 321 CD2 PHE B 4 9.970 1.346 5.871 1.00 0.00 C ATOM 322 CE1 PHE B 4 9.355 2.356 3.317 1.00 0.00 C ATOM 323 CE2 PHE B 4 9.642 2.702 5.711 1.00 0.00 C ATOM 324 CZ PHE B 4 9.313 3.199 4.439 1.00 0.00 C ATOM 0 H PHE B 4 12.457 -0.086 6.132 1.00 0.00 H new ATOM 0 HA PHE B 4 11.645 -2.526 4.660 1.00 0.00 H new ATOM 0 HB2 PHE B 4 9.587 -1.525 4.210 1.00 0.00 H new ATOM 0 HB3 PHE B 4 9.855 -1.277 5.924 1.00 0.00 H new ATOM 0 HD1 PHE B 4 9.698 0.345 2.618 1.00 0.00 H new ATOM 0 HD2 PHE B 4 10.234 0.963 6.846 1.00 0.00 H new ATOM 0 HE1 PHE B 4 9.145 2.751 2.334 1.00 0.00 H new ATOM 0 HE2 PHE B 4 9.643 3.362 6.566 1.00 0.00 H new ATOM 0 HZ PHE B 4 9.027 4.234 4.324 1.00 0.00 H new ATOM 334 N ARG B 5 13.281 -0.005 3.644 1.00 0.00 N ATOM 335 CA ARG B 5 14.169 0.421 2.591 1.00 0.00 C ATOM 336 C ARG B 5 15.211 -0.685 2.401 1.00 0.00 C ATOM 337 O ARG B 5 16.298 -0.646 2.962 1.00 0.00 O ATOM 338 CB ARG B 5 14.728 1.786 2.992 1.00 0.00 C ATOM 339 CG ARG B 5 15.574 2.461 1.919 1.00 0.00 C ATOM 340 CD ARG B 5 14.830 2.641 0.597 1.00 0.00 C ATOM 341 NE ARG B 5 15.105 1.566 -0.351 1.00 0.00 N ATOM 342 CZ ARG B 5 14.698 1.549 -1.624 1.00 0.00 C ATOM 343 NH1 ARG B 5 13.936 2.522 -2.119 1.00 0.00 N ATOM 344 NH2 ARG B 5 15.052 0.537 -2.413 1.00 0.00 N ATOM 0 H ARG B 5 13.482 0.448 4.535 1.00 0.00 H new ATOM 0 HA ARG B 5 13.689 0.560 1.622 1.00 0.00 H new ATOM 0 HB2 ARG B 5 13.898 2.443 3.249 1.00 0.00 H new ATOM 0 HB3 ARG B 5 15.332 1.668 3.892 1.00 0.00 H new ATOM 0 HG2 ARG B 5 15.900 3.436 2.281 1.00 0.00 H new ATOM 0 HG3 ARG B 5 16.472 1.868 1.746 1.00 0.00 H new ATOM 0 HD2 ARG B 5 13.758 2.685 0.790 1.00 0.00 H new ATOM 0 HD3 ARG B 5 15.113 3.595 0.152 1.00 0.00 H new ATOM 0 HE ARG B 5 15.648 0.769 -0.018 1.00 0.00 H new ATOM 0 HH11 ARG B 5 13.652 3.300 -1.524 1.00 0.00 H new ATOM 0 HH12 ARG B 5 13.636 2.489 -3.093 1.00 0.00 H new ATOM 0 HH21 ARG B 5 15.630 -0.219 -2.045 1.00 0.00 H new ATOM 0 HH22 ARG B 5 14.745 0.517 -3.386 1.00 0.00 H new ATOM 358 N ARG B 6 14.811 -1.717 1.660 1.00 0.00 N ATOM 359 CA ARG B 6 15.472 -3.000 1.501 1.00 0.00 C ATOM 360 C ARG B 6 15.883 -3.202 0.042 1.00 0.00 C ATOM 361 O ARG B 6 15.557 -2.384 -0.814 1.00 0.00 O ATOM 362 CB ARG B 6 14.463 -4.079 1.915 1.00 0.00 C ATOM 363 CG ARG B 6 14.024 -4.058 3.386 1.00 0.00 C ATOM 364 CD ARG B 6 15.080 -4.450 4.423 1.00 0.00 C ATOM 365 NE ARG B 6 15.976 -3.338 4.760 1.00 0.00 N ATOM 366 CZ ARG B 6 17.307 -3.284 4.602 1.00 0.00 C ATOM 367 NH1 ARG B 6 18.008 -4.254 4.012 1.00 0.00 N ATOM 368 NH2 ARG B 6 17.961 -2.215 5.047 1.00 0.00 N ATOM 0 H ARG B 6 13.950 -1.668 1.116 1.00 0.00 H new ATOM 0 HA ARG B 6 16.372 -3.051 2.114 1.00 0.00 H new ATOM 0 HB2 ARG B 6 13.576 -3.978 1.290 1.00 0.00 H new ATOM 0 HB3 ARG B 6 14.896 -5.056 1.699 1.00 0.00 H new ATOM 0 HG2 ARG B 6 13.671 -3.054 3.622 1.00 0.00 H new ATOM 0 HG3 ARG B 6 13.172 -4.729 3.497 1.00 0.00 H new ATOM 0 HD2 ARG B 6 14.584 -4.800 5.328 1.00 0.00 H new ATOM 0 HD3 ARG B 6 15.669 -5.284 4.040 1.00 0.00 H new ATOM 0 HE ARG B 6 15.536 -2.510 5.161 1.00 0.00 H new ATOM 0 HH11 ARG B 6 17.532 -5.084 3.657 1.00 0.00 H new ATOM 0 HH12 ARG B 6 19.020 -4.166 3.916 1.00 0.00 H new ATOM 0 HH21 ARG B 6 17.450 -1.456 5.498 1.00 0.00 H new ATOM 0 HH22 ARG B 6 18.973 -2.154 4.937 1.00 0.00 H new ATOM 382 N ASP B 7 16.551 -4.327 -0.249 1.00 0.00 N ATOM 383 CA ASP B 7 16.795 -4.774 -1.619 1.00 0.00 C ATOM 384 C ASP B 7 15.480 -5.084 -2.350 1.00 0.00 C ATOM 385 O ASP B 7 15.365 -4.773 -3.526 1.00 0.00 O ATOM 386 CB ASP B 7 17.729 -5.992 -1.631 1.00 0.00 C ATOM 387 CG ASP B 7 17.048 -7.279 -1.195 1.00 0.00 C ATOM 388 OD1 ASP B 7 16.371 -7.270 -0.162 1.00 0.00 O ATOM 389 OD2 ASP B 7 17.207 -8.285 -1.923 1.00 0.00 O ATOM 0 H ASP B 7 16.935 -4.949 0.462 1.00 0.00 H new ATOM 0 HA ASP B 7 17.284 -3.960 -2.154 1.00 0.00 H new ATOM 0 HB2 ASP B 7 18.129 -6.124 -2.636 1.00 0.00 H new ATOM 0 HB3 ASP B 7 18.576 -5.797 -0.974 1.00 0.00 H new ATOM 394 N SER B 8 14.502 -5.673 -1.651 1.00 0.00 N ATOM 395 CA SER B 8 13.245 -6.206 -2.165 1.00 0.00 C ATOM 396 C SER B 8 12.145 -6.125 -1.101 1.00 0.00 C ATOM 397 O SER B 8 12.421 -5.793 0.050 1.00 0.00 O ATOM 398 CB SER B 8 13.462 -7.667 -2.571 1.00 0.00 C ATOM 399 OG SER B 8 14.190 -7.727 -3.774 1.00 0.00 O ATOM 0 H SER B 8 14.579 -5.796 -0.641 1.00 0.00 H new ATOM 0 HA SER B 8 12.930 -5.616 -3.026 1.00 0.00 H new ATOM 0 HB2 SER B 8 13.999 -8.196 -1.784 1.00 0.00 H new ATOM 0 HB3 SER B 8 12.501 -8.166 -2.692 1.00 0.00 H new ATOM 0 HG SER B 8 14.327 -8.664 -4.027 1.00 0.00 H new ATOM 405 N GLY B 9 10.893 -6.436 -1.468 1.00 0.00 N ATOM 406 CA GLY B 9 9.775 -6.353 -0.550 1.00 0.00 C ATOM 407 C GLY B 9 8.466 -6.740 -1.250 1.00 0.00 C ATOM 408 O GLY B 9 8.203 -7.924 -1.430 1.00 0.00 O ATOM 0 H GLY B 9 10.640 -6.749 -2.405 1.00 0.00 H new ATOM 0 HA2 GLY B 9 9.947 -7.013 0.300 1.00 0.00 H new ATOM 0 HA3 GLY B 9 9.696 -5.340 -0.156 1.00 0.00 H new ATOM 412 N TYR B 10 7.621 -5.787 -1.659 1.00 0.00 N ATOM 413 CA TYR B 10 7.790 -4.364 -1.476 1.00 0.00 C ATOM 414 C TYR B 10 6.504 -3.602 -1.728 1.00 0.00 C ATOM 415 O TYR B 10 5.760 -3.884 -2.664 1.00 0.00 O ATOM 416 CB TYR B 10 8.853 -3.831 -2.442 1.00 0.00 C ATOM 417 CG TYR B 10 9.964 -3.046 -1.808 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.705 -2.147 -0.761 1.00 0.00 C ATOM 419 CD2 TYR B 10 11.264 -3.192 -2.313 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.730 -1.348 -0.261 1.00 0.00 C ATOM 421 CE2 TYR B 10 12.308 -2.422 -1.787 1.00 0.00 C ATOM 422 CZ TYR B 10 12.029 -1.465 -0.792 1.00 0.00 C ATOM 423 OH TYR B 10 13.000 -0.624 -0.372 1.00 0.00 O ATOM 0 H TYR B 10 6.757 -6.013 -2.152 1.00 0.00 H new ATOM 0 HA TYR B 10 8.094 -4.213 -0.440 1.00 0.00 H new ATOM 0 HB2 TYR B 10 9.287 -4.674 -2.979 1.00 0.00 H new ATOM 0 HB3 TYR B 10 8.362 -3.200 -3.183 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.711 -2.075 -0.344 1.00 0.00 H new ATOM 0 HD2 TYR B 10 11.460 -3.898 -3.107 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.530 -0.641 0.531 1.00 0.00 H new ATOM 0 HE2 TYR B 10 13.319 -2.561 -2.141 1.00 0.00 H new ATOM 0 HH TYR B 10 13.876 -0.982 -0.627 1.00 0.00 H new ATOM 433 N GLU B 11 6.354 -2.527 -0.966 1.00 0.00 N ATOM 434 CA GLU B 11 5.624 -1.367 -1.394 1.00 0.00 C ATOM 435 C GLU B 11 6.497 -0.154 -1.064 1.00 0.00 C ATOM 436 O GLU B 11 6.271 0.503 -0.054 1.00 0.00 O ATOM 437 CB GLU B 11 4.279 -1.372 -0.685 1.00 0.00 C ATOM 438 CG GLU B 11 3.327 -0.385 -1.351 1.00 0.00 C ATOM 439 CD GLU B 11 2.117 -0.136 -0.474 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.715 -1.067 0.268 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.617 0.994 -0.510 1.00 0.00 O ATOM 0 H GLU B 11 6.744 -2.446 -0.027 1.00 0.00 H new ATOM 0 HA GLU B 11 5.412 -1.347 -2.463 1.00 0.00 H new ATOM 0 HB2 GLU B 11 3.851 -2.374 -0.710 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.412 -1.108 0.364 1.00 0.00 H new ATOM 0 HG2 GLU B 11 3.844 0.555 -1.542 1.00 0.00 H new ATOM 0 HG3 GLU B 11 3.008 -0.775 -2.318 1.00 0.00 H new ATOM 448 N VAL B 12 7.518 0.098 -1.901 1.00 0.00 N ATOM 449 CA VAL B 12 8.578 1.102 -1.753 1.00 0.00 C ATOM 450 C VAL B 12 8.074 2.416 -1.167 1.00 0.00 C ATOM 451 O VAL B 12 8.759 2.990 -0.325 1.00 0.00 O ATOM 452 CB VAL B 12 9.255 1.353 -3.121 1.00 0.00 C ATOM 453 CG1 VAL B 12 10.253 2.524 -3.093 1.00 0.00 C ATOM 454 CG2 VAL B 12 10.026 0.116 -3.591 1.00 0.00 C ATOM 0 H VAL B 12 7.629 -0.437 -2.762 1.00 0.00 H new ATOM 0 HA VAL B 12 9.303 0.701 -1.045 1.00 0.00 H new ATOM 0 HB VAL B 12 8.438 1.592 -3.802 1.00 0.00 H new ATOM 0 HG11 VAL B 12 10.694 2.650 -4.082 1.00 0.00 H new ATOM 0 HG12 VAL B 12 9.733 3.439 -2.809 1.00 0.00 H new ATOM 0 HG13 VAL B 12 11.040 2.314 -2.368 1.00 0.00 H new ATOM 0 HG21 VAL B 12 10.491 0.322 -4.555 1.00 0.00 H new ATOM 0 HG22 VAL B 12 10.797 -0.131 -2.861 1.00 0.00 H new ATOM 0 HG23 VAL B 12 9.339 -0.724 -3.692 1.00 0.00 H new ATOM 464 N HIS B 13 6.882 2.864 -1.581 1.00 0.00 N ATOM 465 CA HIS B 13 6.317 4.131 -1.170 1.00 0.00 C ATOM 466 C HIS B 13 6.178 4.285 0.341 1.00 0.00 C ATOM 467 O HIS B 13 6.250 5.421 0.794 1.00 0.00 O ATOM 468 CB HIS B 13 4.963 4.386 -1.843 1.00 0.00 C ATOM 469 CG HIS B 13 5.006 4.669 -3.325 1.00 0.00 C ATOM 470 ND1 HIS B 13 3.910 4.953 -4.103 1.00 0.00 N ATOM 471 CD2 HIS B 13 6.094 4.693 -4.156 1.00 0.00 C ATOM 472 CE1 HIS B 13 4.317 5.108 -5.369 1.00 0.00 C ATOM 473 NE2 HIS B 13 5.646 4.961 -5.450 1.00 0.00 N ATOM 0 H HIS B 13 6.284 2.340 -2.220 1.00 0.00 H new ATOM 0 HA HIS B 13 7.036 4.881 -1.500 1.00 0.00 H new ATOM 0 HB2 HIS B 13 4.327 3.516 -1.677 1.00 0.00 H new ATOM 0 HB3 HIS B 13 4.485 5.230 -1.345 1.00 0.00 H new ATOM 0 HD2 HIS B 13 7.120 4.532 -3.861 1.00 0.00 H new ATOM 0 HE1 HIS B 13 3.667 5.321 -6.205 1.00 0.00 H new ATOM 0 HE2 HIS B 13 6.218 5.031 -6.292 1.00 0.00 H new ATOM 481 N HIS B 14 6.017 3.208 1.127 1.00 0.00 N ATOM 482 CA HIS B 14 5.874 3.341 2.576 1.00 0.00 C ATOM 483 C HIS B 14 6.044 2.048 3.387 1.00 0.00 C ATOM 484 O HIS B 14 5.943 2.126 4.604 1.00 0.00 O ATOM 485 CB HIS B 14 4.526 4.018 2.913 1.00 0.00 C ATOM 486 CG HIS B 14 3.349 3.083 2.942 1.00 0.00 C ATOM 487 ND1 HIS B 14 2.703 2.640 4.068 1.00 0.00 N ATOM 488 CD2 HIS B 14 2.745 2.489 1.872 1.00 0.00 C ATOM 489 CE1 HIS B 14 1.742 1.787 3.686 1.00 0.00 C ATOM 490 NE2 HIS B 14 1.725 1.665 2.353 1.00 0.00 N ATOM 0 H HIS B 14 5.984 2.248 0.783 1.00 0.00 H new ATOM 0 HA HIS B 14 6.712 3.966 2.885 1.00 0.00 H new ATOM 0 HB2 HIS B 14 4.611 4.505 3.884 1.00 0.00 H new ATOM 0 HB3 HIS B 14 4.334 4.801 2.180 1.00 0.00 H new ATOM 0 HD1 HIS B 14 2.916 2.912 5.028 1.00 0.00 H new ATOM 0 HD2 HIS B 14 3.010 2.631 0.835 1.00 0.00 H new ATOM 0 HE1 HIS B 14 1.075 1.270 4.360 1.00 0.00 H new ATOM 498 N GLN B 15 6.251 0.866 2.795 1.00 0.00 N ATOM 499 CA GLN B 15 6.062 -0.388 3.507 1.00 0.00 C ATOM 500 C GLN B 15 6.870 -1.541 2.895 1.00 0.00 C ATOM 501 O GLN B 15 7.338 -1.477 1.762 1.00 0.00 O ATOM 502 CB GLN B 15 4.546 -0.627 3.574 1.00 0.00 C ATOM 503 CG GLN B 15 4.060 -1.889 4.270 1.00 0.00 C ATOM 504 CD GLN B 15 4.398 -1.921 5.760 1.00 0.00 C ATOM 505 OE1 GLN B 15 5.503 -2.276 6.152 1.00 0.00 O ATOM 506 NE2 GLN B 15 3.448 -1.554 6.612 1.00 0.00 N ATOM 0 H GLN B 15 6.549 0.759 1.825 1.00 0.00 H new ATOM 0 HA GLN B 15 6.459 -0.335 4.521 1.00 0.00 H new ATOM 0 HB2 GLN B 15 4.093 0.228 4.076 1.00 0.00 H new ATOM 0 HB3 GLN B 15 4.163 -0.638 2.554 1.00 0.00 H new ATOM 0 HG2 GLN B 15 2.980 -1.972 4.147 1.00 0.00 H new ATOM 0 HG3 GLN B 15 4.504 -2.758 3.784 1.00 0.00 H new ATOM 0 HE21 GLN B 15 2.535 -1.262 6.263 1.00 0.00 H new ATOM 0 HE22 GLN B 15 3.631 -1.564 7.615 1.00 0.00 H new ATOM 515 N LYS B 16 7.035 -2.599 3.695 1.00 0.00 N ATOM 516 CA LYS B 16 7.802 -3.801 3.391 1.00 0.00 C ATOM 517 C LYS B 16 7.212 -4.620 2.244 1.00 0.00 C ATOM 518 O LYS B 16 7.923 -5.430 1.666 1.00 0.00 O ATOM 519 CB LYS B 16 7.896 -4.676 4.652 1.00 0.00 C ATOM 520 CG LYS B 16 8.770 -4.017 5.722 1.00 0.00 C ATOM 521 CD LYS B 16 8.966 -4.924 6.940 1.00 0.00 C ATOM 522 CE LYS B 16 9.807 -4.231 8.015 1.00 0.00 C ATOM 523 NZ LYS B 16 9.082 -3.116 8.637 1.00 0.00 N ATOM 0 H LYS B 16 6.612 -2.637 4.622 1.00 0.00 H new ATOM 0 HA LYS B 16 8.791 -3.475 3.068 1.00 0.00 H new ATOM 0 HB2 LYS B 16 6.897 -4.850 5.052 1.00 0.00 H new ATOM 0 HB3 LYS B 16 8.309 -5.650 4.391 1.00 0.00 H new ATOM 0 HG2 LYS B 16 9.741 -3.769 5.294 1.00 0.00 H new ATOM 0 HG3 LYS B 16 8.312 -3.080 6.038 1.00 0.00 H new ATOM 0 HD2 LYS B 16 7.995 -5.197 7.354 1.00 0.00 H new ATOM 0 HD3 LYS B 16 9.454 -5.849 6.633 1.00 0.00 H new ATOM 0 HE2 LYS B 16 10.087 -4.955 8.780 1.00 0.00 H new ATOM 0 HE3 LYS B 16 10.732 -3.862 7.572 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 9.663 -2.703 9.394 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 8.881 -2.390 7.920 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 8.188 -3.464 9.038 1.00 0.00 H new HETATM 537 N NH2 B 17 5.945 -4.433 1.883 1.00 0.00 N TER 540 NH2 B 17 HETATM 541 ZN ZN A 101 0.609 0.333 1.216 1.00 0.00 ZN