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 Set 1.1: A 10 TYR OH : rot 17:sc= 0.907 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.0104 K(o=0.9,f=-1.5) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc=-0.00739 X(o=-0.0074,f=0) 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 180:sc= 0 USER MOD Single : B 13 HIS : no HE2:sc= 0.556 K(o=0.56,f=-2!) USER MOD Single : B 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -12.571 -4.531 -0.011 1.00 0.00 C HETATM 2 O ACE A 0 -12.629 -4.331 -1.221 1.00 0.00 O HETATM 3 CH3 ACE A 0 -11.228 -4.801 0.646 1.00 0.00 C HETATM 0 H1 ACE A 0 -11.031 -4.037 1.399 1.00 0.00 H new HETATM 0 H2 ACE A 0 -11.246 -5.782 1.120 1.00 0.00 H new HETATM 0 H3 ACE A 0 -10.442 -4.777 -0.109 1.00 0.00 H new ATOM 7 N ASP A 1 -13.638 -4.550 0.795 1.00 0.00 N ATOM 8 CA ASP A 1 -15.025 -4.492 0.349 1.00 0.00 C ATOM 9 C ASP A 1 -15.492 -3.060 0.040 1.00 0.00 C ATOM 10 O ASP A 1 -14.754 -2.104 0.265 1.00 0.00 O ATOM 11 CB ASP A 1 -15.914 -5.175 1.402 1.00 0.00 C ATOM 12 CG ASP A 1 -17.178 -5.806 0.821 1.00 0.00 C ATOM 13 OD1 ASP A 1 -17.398 -5.734 -0.407 1.00 0.00 O ATOM 14 OD2 ASP A 1 -17.936 -6.374 1.621 1.00 0.00 O ATOM 0 H ASP A 1 -13.551 -4.608 1.810 1.00 0.00 H new ATOM 0 HA ASP A 1 -15.108 -5.028 -0.597 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.334 -5.946 1.910 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -16.198 -4.441 2.156 1.00 0.00 H new ATOM 19 N ALA A 2 -16.717 -2.933 -0.493 1.00 0.00 N ATOM 20 CA ALA A 2 -17.280 -1.716 -1.067 1.00 0.00 C ATOM 21 C ALA A 2 -17.347 -0.553 -0.078 1.00 0.00 C ATOM 22 O ALA A 2 -17.015 0.571 -0.436 1.00 0.00 O ATOM 23 CB ALA A 2 -18.676 -2.034 -1.610 1.00 0.00 C ATOM 0 H ALA A 2 -17.367 -3.718 -0.534 1.00 0.00 H new ATOM 0 HA ALA A 2 -16.616 -1.388 -1.867 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -19.112 -1.134 -2.043 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -18.601 -2.806 -2.376 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -19.310 -2.389 -0.798 1.00 0.00 H new ATOM 29 N GLU A 3 -17.721 -0.842 1.168 1.00 0.00 N ATOM 30 CA GLU A 3 -17.720 0.063 2.314 1.00 0.00 C ATOM 31 C GLU A 3 -16.346 0.661 2.654 1.00 0.00 C ATOM 32 O GLU A 3 -16.277 1.604 3.434 1.00 0.00 O ATOM 33 CB GLU A 3 -18.240 -0.740 3.509 1.00 0.00 C ATOM 34 CG GLU A 3 -17.244 -1.850 3.872 1.00 0.00 C ATOM 35 CD GLU A 3 -17.879 -2.895 4.752 1.00 0.00 C ATOM 36 OE1 GLU A 3 -17.874 -2.673 5.981 1.00 0.00 O ATOM 37 OE2 GLU A 3 -18.368 -3.893 4.211 1.00 0.00 O ATOM 0 H GLU A 3 -18.053 -1.773 1.418 1.00 0.00 H new ATOM 0 HA GLU A 3 -18.348 0.919 2.068 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -18.388 -0.080 4.364 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -19.210 -1.175 3.270 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -16.871 -2.318 2.961 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.384 -1.416 4.383 1.00 0.00 H new ATOM 44 N PHE A 4 -15.258 0.115 2.107 1.00 0.00 N ATOM 45 CA PHE A 4 -13.902 0.608 2.306 1.00 0.00 C ATOM 46 C PHE A 4 -13.319 1.249 1.053 1.00 0.00 C ATOM 47 O PHE A 4 -12.310 1.931 1.172 1.00 0.00 O ATOM 48 CB PHE A 4 -13.015 -0.538 2.792 1.00 0.00 C ATOM 49 CG PHE A 4 -13.572 -1.255 4.005 1.00 0.00 C ATOM 50 CD1 PHE A 4 -13.925 -0.526 5.155 1.00 0.00 C ATOM 51 CD2 PHE A 4 -13.757 -2.647 3.979 1.00 0.00 C ATOM 52 CE1 PHE A 4 -14.437 -1.190 6.281 1.00 0.00 C ATOM 53 CE2 PHE A 4 -14.274 -3.312 5.103 1.00 0.00 C ATOM 54 CZ PHE A 4 -14.606 -2.585 6.260 1.00 0.00 C ATOM 0 H PHE A 4 -15.301 -0.703 1.499 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.940 1.394 3.061 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -12.885 -1.256 1.982 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -12.027 -0.146 3.032 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -13.802 0.547 5.172 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -13.501 -3.208 3.092 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -14.701 -0.628 7.165 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -14.417 -4.382 5.079 1.00 0.00 H new ATOM 0 HZ PHE A 4 -14.990 -3.097 7.130 1.00 0.00 H new ATOM 64 N ARG A 5 -13.953 1.106 -0.121 1.00 0.00 N ATOM 65 CA ARG A 5 -13.507 1.731 -1.367 1.00 0.00 C ATOM 66 C ARG A 5 -13.854 3.231 -1.419 1.00 0.00 C ATOM 67 O ARG A 5 -14.136 3.765 -2.489 1.00 0.00 O ATOM 68 CB ARG A 5 -14.074 0.965 -2.572 1.00 0.00 C ATOM 69 CG ARG A 5 -13.796 -0.549 -2.610 1.00 0.00 C ATOM 70 CD ARG A 5 -12.393 -0.973 -2.168 1.00 0.00 C ATOM 71 NE ARG A 5 -11.349 -0.318 -2.965 1.00 0.00 N ATOM 72 CZ ARG A 5 -10.296 -0.904 -3.549 1.00 0.00 C ATOM 73 NH1 ARG A 5 -10.108 -2.220 -3.506 1.00 0.00 N ATOM 74 NH2 ARG A 5 -9.408 -0.157 -4.198 1.00 0.00 N ATOM 0 H ARG A 5 -14.799 0.546 -0.229 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.419 1.673 -1.407 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -15.153 1.115 -2.596 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.670 1.410 -3.481 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -14.525 -1.051 -1.974 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.961 -0.906 -3.627 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -12.254 -0.728 -1.115 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.295 -2.055 -2.259 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.435 0.691 -3.087 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.777 -2.815 -3.017 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.295 -2.634 -3.962 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.532 0.854 -4.248 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.603 -0.595 -4.646 1.00 0.00 H new ATOM 88 N ARG A 6 -13.865 3.892 -0.254 1.00 0.00 N ATOM 89 CA ARG A 6 -14.266 5.266 -0.007 1.00 0.00 C ATOM 90 C ARG A 6 -13.122 6.244 -0.291 1.00 0.00 C ATOM 91 O ARG A 6 -11.951 5.871 -0.245 1.00 0.00 O ATOM 92 CB ARG A 6 -14.681 5.407 1.467 1.00 0.00 C ATOM 93 CG ARG A 6 -15.629 4.327 2.002 1.00 0.00 C ATOM 94 CD ARG A 6 -17.005 4.251 1.348 1.00 0.00 C ATOM 95 NE ARG A 6 -17.006 3.448 0.122 1.00 0.00 N ATOM 96 CZ ARG A 6 -17.374 3.843 -1.103 1.00 0.00 C ATOM 97 NH1 ARG A 6 -17.737 5.099 -1.379 1.00 0.00 N ATOM 98 NH2 ARG A 6 -17.378 2.943 -2.084 1.00 0.00 N ATOM 0 H ARG A 6 -13.567 3.432 0.606 1.00 0.00 H new ATOM 0 HA ARG A 6 -15.096 5.504 -0.672 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -13.780 5.408 2.080 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -15.157 6.379 1.599 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.142 3.358 1.889 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -15.767 4.492 3.071 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -17.716 3.826 2.056 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -17.349 5.259 1.117 1.00 0.00 H new ATOM 0 HE ARG A 6 -16.692 2.482 0.212 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -17.741 5.803 -0.641 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -18.010 5.354 -2.328 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -17.105 1.979 -1.893 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -17.654 3.217 -3.027 1.00 0.00 H new ATOM 112 N ASP A 7 -13.445 7.528 -0.464 1.00 0.00 N ATOM 113 CA ASP A 7 -12.452 8.596 -0.404 1.00 0.00 C ATOM 114 C ASP A 7 -11.885 8.770 1.015 1.00 0.00 C ATOM 115 O ASP A 7 -10.849 9.398 1.182 1.00 0.00 O ATOM 116 CB ASP A 7 -13.075 9.906 -0.890 1.00 0.00 C ATOM 117 CG ASP A 7 -13.891 10.605 0.195 1.00 0.00 C ATOM 118 OD1 ASP A 7 -15.079 10.261 0.364 1.00 0.00 O ATOM 119 OD2 ASP A 7 -13.307 11.476 0.865 1.00 0.00 O ATOM 0 H ASP A 7 -14.395 7.852 -0.648 1.00 0.00 H new ATOM 0 HA ASP A 7 -11.622 8.322 -1.055 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -12.285 10.574 -1.233 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -13.716 9.703 -1.748 1.00 0.00 H new ATOM 124 N SER A 8 -12.581 8.239 2.025 1.00 0.00 N ATOM 125 CA SER A 8 -12.326 8.391 3.453 1.00 0.00 C ATOM 126 C SER A 8 -11.015 7.764 3.964 1.00 0.00 C ATOM 127 O SER A 8 -10.853 7.630 5.173 1.00 0.00 O ATOM 128 CB SER A 8 -13.522 7.818 4.229 1.00 0.00 C ATOM 129 OG SER A 8 -14.753 8.318 3.748 1.00 0.00 O ATOM 0 H SER A 8 -13.395 7.650 1.849 1.00 0.00 H new ATOM 0 HA SER A 8 -12.202 9.460 3.625 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.517 6.731 4.152 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.419 8.063 5.286 1.00 0.00 H new ATOM 0 HG SER A 8 -15.489 7.929 4.266 1.00 0.00 H new ATOM 135 N GLY A 9 -10.075 7.376 3.095 1.00 0.00 N ATOM 136 CA GLY A 9 -8.725 7.017 3.477 1.00 0.00 C ATOM 137 C GLY A 9 -7.810 7.406 2.317 1.00 0.00 C ATOM 138 O GLY A 9 -7.772 8.574 1.948 1.00 0.00 O ATOM 0 H GLY A 9 -10.245 7.305 2.092 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.432 7.537 4.389 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.654 5.949 3.682 1.00 0.00 H new ATOM 142 N TYR A 10 -7.076 6.481 1.696 1.00 0.00 N ATOM 143 CA TYR A 10 -7.097 5.058 1.929 1.00 0.00 C ATOM 144 C TYR A 10 -5.966 4.374 1.178 1.00 0.00 C ATOM 145 O TYR A 10 -5.614 4.743 0.057 1.00 0.00 O ATOM 146 CB TYR A 10 -8.425 4.464 1.436 1.00 0.00 C ATOM 147 CG TYR A 10 -9.196 3.696 2.480 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.561 2.708 3.252 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.560 3.966 2.671 1.00 0.00 C ATOM 150 CE1 TYR A 10 -9.278 1.985 4.209 1.00 0.00 C ATOM 151 CE2 TYR A 10 -11.293 3.232 3.613 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.657 2.226 4.371 1.00 0.00 C ATOM 153 OH TYR A 10 -11.371 1.501 5.270 1.00 0.00 O ATOM 0 H TYR A 10 -6.409 6.737 0.968 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.981 4.893 3.000 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.053 5.273 1.062 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.221 3.802 0.594 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.510 2.506 3.104 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.044 4.739 2.092 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.779 1.247 4.820 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.344 3.436 3.759 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.759 1.063 5.897 1.00 0.00 H new ATOM 163 N GLU A 11 -5.516 3.277 1.773 1.00 0.00 N ATOM 164 CA GLU A 11 -4.913 2.177 1.072 1.00 0.00 C ATOM 165 C GLU A 11 -5.571 0.907 1.644 1.00 0.00 C ATOM 166 O GLU A 11 -5.139 0.370 2.662 1.00 0.00 O ATOM 167 CB GLU A 11 -3.398 2.266 1.260 1.00 0.00 C ATOM 168 CG GLU A 11 -2.680 1.563 0.107 1.00 0.00 C ATOM 169 CD GLU A 11 -1.355 0.978 0.552 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.575 1.720 1.179 1.00 0.00 O ATOM 171 OE2 GLU A 11 -1.140 -0.222 0.304 1.00 0.00 O ATOM 0 H GLU A 11 -5.567 3.135 2.782 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.071 2.178 -0.006 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.091 3.311 1.306 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.114 1.808 2.208 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.315 0.770 -0.289 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.512 2.271 -0.704 1.00 0.00 H new ATOM 178 N VAL A 12 -6.679 0.495 1.011 1.00 0.00 N ATOM 179 CA VAL A 12 -7.650 -0.513 1.452 1.00 0.00 C ATOM 180 C VAL A 12 -7.049 -1.903 1.668 1.00 0.00 C ATOM 181 O VAL A 12 -7.618 -2.703 2.407 1.00 0.00 O ATOM 182 CB VAL A 12 -8.808 -0.557 0.431 1.00 0.00 C ATOM 183 CG1 VAL A 12 -9.720 -1.784 0.556 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.686 0.674 0.642 1.00 0.00 C ATOM 0 H VAL A 12 -6.938 0.890 0.107 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.015 -0.213 2.434 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.339 -0.596 -0.552 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.505 -1.733 -0.199 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -9.133 -2.690 0.408 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -10.172 -1.802 1.548 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.510 0.660 -0.071 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.084 0.667 1.657 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -9.091 1.575 0.492 1.00 0.00 H new ATOM 194 N HIS A 13 -5.894 -2.204 1.077 1.00 0.00 N ATOM 195 CA HIS A 13 -5.225 -3.465 1.331 1.00 0.00 C ATOM 196 C HIS A 13 -4.742 -3.552 2.787 1.00 0.00 C ATOM 197 O HIS A 13 -4.521 -4.655 3.270 1.00 0.00 O ATOM 198 CB HIS A 13 -4.093 -3.661 0.313 1.00 0.00 C ATOM 199 CG HIS A 13 -4.566 -4.040 -1.077 1.00 0.00 C ATOM 200 ND1 HIS A 13 -3.783 -4.581 -2.069 1.00 0.00 N ATOM 201 CD2 HIS A 13 -5.847 -4.022 -1.565 1.00 0.00 C ATOM 202 CE1 HIS A 13 -4.566 -4.916 -3.102 1.00 0.00 C ATOM 203 NE2 HIS A 13 -5.840 -4.596 -2.839 1.00 0.00 N ATOM 0 H HIS A 13 -5.409 -1.590 0.423 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.931 -4.285 1.200 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.514 -2.740 0.249 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.420 -4.436 0.680 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.713 -3.631 -1.052 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -4.221 -5.377 -4.015 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.645 -4.742 -3.448 1.00 0.00 H new ATOM 211 N HIS A 14 -4.649 -2.428 3.511 1.00 0.00 N ATOM 212 CA HIS A 14 -4.320 -2.395 4.931 1.00 0.00 C ATOM 213 C HIS A 14 -5.538 -2.246 5.843 1.00 0.00 C ATOM 214 O HIS A 14 -5.388 -2.468 7.042 1.00 0.00 O ATOM 215 CB HIS A 14 -3.303 -1.291 5.179 1.00 0.00 C ATOM 216 CG HIS A 14 -2.050 -1.499 4.379 1.00 0.00 C ATOM 217 ND1 HIS A 14 -1.337 -2.670 4.258 1.00 0.00 N ATOM 218 CD2 HIS A 14 -1.458 -0.578 3.569 1.00 0.00 C ATOM 219 CE1 HIS A 14 -0.335 -2.454 3.396 1.00 0.00 C ATOM 220 NE2 HIS A 14 -0.371 -1.194 2.950 1.00 0.00 N ATOM 0 H HIS A 14 -4.804 -1.502 3.112 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.892 -3.363 5.190 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.743 -0.327 4.922 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.056 -1.256 6.240 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.536 -3.547 4.739 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.774 0.446 3.431 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.397 -3.192 3.103 1.00 0.00 H new ATOM 228 N GLN A 15 -6.739 -1.977 5.305 1.00 0.00 N ATOM 229 CA GLN A 15 -7.984 -2.323 5.979 1.00 0.00 C ATOM 230 C GLN A 15 -8.010 -3.830 6.228 1.00 0.00 C ATOM 231 O GLN A 15 -8.397 -4.281 7.301 1.00 0.00 O ATOM 232 CB GLN A 15 -9.167 -1.950 5.083 1.00 0.00 C ATOM 233 CG GLN A 15 -10.521 -2.191 5.748 1.00 0.00 C ATOM 234 CD GLN A 15 -10.806 -1.249 6.902 1.00 0.00 C ATOM 235 OE1 GLN A 15 -10.141 -0.239 7.073 1.00 0.00 O ATOM 236 NE2 GLN A 15 -11.798 -1.571 7.715 1.00 0.00 N ATOM 0 H GLN A 15 -6.865 -1.519 4.402 1.00 0.00 H new ATOM 0 HA GLN A 15 -8.052 -1.784 6.924 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.087 -0.899 4.805 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.114 -2.529 4.161 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.307 -2.085 5.001 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -10.561 -3.218 6.110 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.338 -2.420 7.549 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -12.023 -0.970 8.508 1.00 0.00 H new ATOM 245 N LYS A 16 -7.566 -4.581 5.217 1.00 0.00 N ATOM 246 CA LYS A 16 -7.408 -6.021 5.212 1.00 0.00 C ATOM 247 C LYS A 16 -6.134 -6.467 5.948 1.00 0.00 C ATOM 248 O LYS A 16 -5.945 -7.656 6.157 1.00 0.00 O ATOM 249 CB LYS A 16 -7.428 -6.427 3.734 1.00 0.00 C ATOM 250 CG LYS A 16 -7.464 -7.932 3.478 1.00 0.00 C ATOM 251 CD LYS A 16 -7.761 -8.139 1.995 1.00 0.00 C ATOM 252 CE LYS A 16 -7.785 -9.613 1.628 1.00 0.00 C ATOM 253 NZ LYS A 16 -8.114 -9.752 0.204 1.00 0.00 N ATOM 0 H LYS A 16 -7.292 -4.164 4.327 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.209 -6.519 5.758 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.298 -5.972 3.260 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.546 -6.012 3.247 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.511 -8.389 3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.229 -8.407 4.092 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.722 -7.687 1.750 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.006 -7.627 1.398 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.816 -10.067 1.835 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.521 -10.139 2.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.131 -10.760 -0.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.048 -9.332 0.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.396 -9.262 -0.368 1.00 0.00 H new HETATM 267 N NH2 A 17 -5.257 -5.552 6.372 1.00 0.00 N TER 270 NH2 A 17 HETATM 271 C ACE B 0 9.359 9.087 -4.107 1.00 0.00 C HETATM 272 O ACE B 0 9.169 9.383 -5.280 1.00 0.00 O HETATM 273 CH3 ACE B 0 8.213 9.235 -3.111 1.00 0.00 C HETATM 0 H1 ACE B 0 7.990 8.265 -2.666 1.00 0.00 H new HETATM 0 H2 ACE B 0 8.500 9.936 -2.327 1.00 0.00 H new HETATM 0 H3 ACE B 0 7.329 9.610 -3.627 1.00 0.00 H new ATOM 277 N ASP B 1 10.539 8.645 -3.649 1.00 0.00 N ATOM 278 CA ASP B 1 11.775 8.655 -4.435 1.00 0.00 C ATOM 279 C ASP B 1 12.033 7.364 -5.212 1.00 0.00 C ATOM 280 O ASP B 1 11.715 6.267 -4.762 1.00 0.00 O ATOM 281 CB ASP B 1 12.962 8.931 -3.516 1.00 0.00 C ATOM 282 CG ASP B 1 12.885 10.324 -2.935 1.00 0.00 C ATOM 283 OD1 ASP B 1 13.204 11.270 -3.661 1.00 0.00 O ATOM 284 OD2 ASP B 1 12.481 10.435 -1.757 1.00 0.00 O ATOM 0 H ASP B 1 10.660 8.266 -2.710 1.00 0.00 H new ATOM 0 HA ASP B 1 11.654 9.444 -5.177 1.00 0.00 H new ATOM 0 HB2 ASP B 1 12.981 8.198 -2.710 1.00 0.00 H new ATOM 0 HB3 ASP B 1 13.892 8.816 -4.073 1.00 0.00 H new ATOM 289 N ALA B 2 12.688 7.518 -6.367 1.00 0.00 N ATOM 290 CA ALA B 2 13.003 6.450 -7.305 1.00 0.00 C ATOM 291 C ALA B 2 13.906 5.372 -6.712 1.00 0.00 C ATOM 292 O ALA B 2 13.739 4.202 -7.034 1.00 0.00 O ATOM 293 CB ALA B 2 13.666 7.076 -8.529 1.00 0.00 C ATOM 0 H ALA B 2 13.024 8.428 -6.681 1.00 0.00 H new ATOM 0 HA ALA B 2 12.073 5.948 -7.570 1.00 0.00 H new ATOM 0 HB1 ALA B 2 13.912 6.295 -9.249 1.00 0.00 H new ATOM 0 HB2 ALA B 2 12.982 7.790 -8.988 1.00 0.00 H new ATOM 0 HB3 ALA B 2 14.578 7.591 -8.226 1.00 0.00 H new ATOM 299 N GLU B 3 14.814 5.753 -5.814 1.00 0.00 N ATOM 300 CA GLU B 3 15.670 4.853 -5.055 1.00 0.00 C ATOM 301 C GLU B 3 14.897 3.842 -4.209 1.00 0.00 C ATOM 302 O GLU B 3 15.429 2.777 -3.925 1.00 0.00 O ATOM 303 CB GLU B 3 16.603 5.694 -4.183 1.00 0.00 C ATOM 304 CG GLU B 3 15.800 6.470 -3.131 1.00 0.00 C ATOM 305 CD GLU B 3 16.614 7.575 -2.491 1.00 0.00 C ATOM 306 OE1 GLU B 3 16.805 8.613 -3.138 1.00 0.00 O ATOM 307 OE2 GLU B 3 17.041 7.368 -1.334 1.00 0.00 O ATOM 0 H GLU B 3 14.977 6.735 -5.590 1.00 0.00 H new ATOM 0 HA GLU B 3 16.241 4.255 -5.766 1.00 0.00 H new ATOM 0 HB2 GLU B 3 17.330 5.049 -3.691 1.00 0.00 H new ATOM 0 HB3 GLU B 3 17.165 6.390 -4.807 1.00 0.00 H new ATOM 0 HG2 GLU B 3 14.912 6.898 -3.597 1.00 0.00 H new ATOM 0 HG3 GLU B 3 15.455 5.782 -2.359 1.00 0.00 H new ATOM 314 N PHE B 4 13.656 4.143 -3.818 1.00 0.00 N ATOM 315 CA PHE B 4 12.805 3.200 -3.110 1.00 0.00 C ATOM 316 C PHE B 4 11.858 2.474 -4.045 1.00 0.00 C ATOM 317 O PHE B 4 11.354 1.430 -3.650 1.00 0.00 O ATOM 318 CB PHE B 4 12.013 3.926 -2.031 1.00 0.00 C ATOM 319 CG PHE B 4 12.885 4.746 -1.113 1.00 0.00 C ATOM 320 CD1 PHE B 4 13.956 4.145 -0.432 1.00 0.00 C ATOM 321 CD2 PHE B 4 12.662 6.124 -0.999 1.00 0.00 C ATOM 322 CE1 PHE B 4 14.791 4.928 0.385 1.00 0.00 C ATOM 323 CE2 PHE B 4 13.498 6.908 -0.187 1.00 0.00 C ATOM 324 CZ PHE B 4 14.558 6.308 0.513 1.00 0.00 C ATOM 0 H PHE B 4 13.218 5.049 -3.986 1.00 0.00 H new ATOM 0 HA PHE B 4 13.453 2.452 -2.653 1.00 0.00 H new ATOM 0 HB2 PHE B 4 11.278 4.578 -2.504 1.00 0.00 H new ATOM 0 HB3 PHE B 4 11.459 3.196 -1.441 1.00 0.00 H new ATOM 0 HD1 PHE B 4 14.138 3.085 -0.535 1.00 0.00 H new ATOM 0 HD2 PHE B 4 11.846 6.584 -1.536 1.00 0.00 H new ATOM 0 HE1 PHE B 4 15.612 4.468 0.915 1.00 0.00 H new ATOM 0 HE2 PHE B 4 13.326 7.971 -0.101 1.00 0.00 H new ATOM 0 HZ PHE B 4 15.193 6.907 1.149 1.00 0.00 H new ATOM 334 N ARG B 5 11.647 2.980 -5.270 1.00 0.00 N ATOM 335 CA ARG B 5 10.804 2.368 -6.279 1.00 0.00 C ATOM 336 C ARG B 5 11.467 1.143 -6.927 1.00 0.00 C ATOM 337 O ARG B 5 11.275 0.876 -8.107 1.00 0.00 O ATOM 338 CB ARG B 5 10.352 3.440 -7.279 1.00 0.00 C ATOM 339 CG ARG B 5 8.955 3.142 -7.848 1.00 0.00 C ATOM 340 CD ARG B 5 7.830 3.158 -6.796 1.00 0.00 C ATOM 341 NE ARG B 5 7.752 4.447 -6.112 1.00 0.00 N ATOM 342 CZ ARG B 5 7.020 5.505 -6.490 1.00 0.00 C ATOM 343 NH1 ARG B 5 6.180 5.450 -7.528 1.00 0.00 N ATOM 344 NH2 ARG B 5 7.145 6.648 -5.820 1.00 0.00 N ATOM 0 H ARG B 5 12.075 3.851 -5.583 1.00 0.00 H new ATOM 0 HA ARG B 5 9.908 1.965 -5.807 1.00 0.00 H new ATOM 0 HB2 ARG B 5 10.344 4.413 -6.789 1.00 0.00 H new ATOM 0 HB3 ARG B 5 11.071 3.501 -8.096 1.00 0.00 H new ATOM 0 HG2 ARG B 5 8.725 3.876 -8.621 1.00 0.00 H new ATOM 0 HG3 ARG B 5 8.972 2.165 -8.331 1.00 0.00 H new ATOM 0 HD2 ARG B 5 6.877 2.943 -7.279 1.00 0.00 H new ATOM 0 HD3 ARG B 5 8.003 2.368 -6.066 1.00 0.00 H new ATOM 0 HE ARG B 5 8.309 4.552 -5.264 1.00 0.00 H new ATOM 0 HH11 ARG B 5 6.081 4.585 -8.059 1.00 0.00 H new ATOM 0 HH12 ARG B 5 5.638 6.273 -7.789 1.00 0.00 H new ATOM 0 HH21 ARG B 5 7.790 6.709 -5.032 1.00 0.00 H new ATOM 0 HH22 ARG B 5 6.596 7.463 -6.094 1.00 0.00 H new ATOM 358 N ARG B 6 12.275 0.412 -6.153 1.00 0.00 N ATOM 359 CA ARG B 6 12.920 -0.830 -6.517 1.00 0.00 C ATOM 360 C ARG B 6 11.962 -1.996 -6.304 1.00 0.00 C ATOM 361 O ARG B 6 11.068 -1.913 -5.469 1.00 0.00 O ATOM 362 CB ARG B 6 14.171 -1.033 -5.648 1.00 0.00 C ATOM 363 CG ARG B 6 15.157 0.138 -5.700 1.00 0.00 C ATOM 364 CD ARG B 6 15.649 0.492 -7.107 1.00 0.00 C ATOM 365 NE ARG B 6 14.838 1.557 -7.723 1.00 0.00 N ATOM 366 CZ ARG B 6 14.391 1.576 -8.989 1.00 0.00 C ATOM 367 NH1 ARG B 6 14.643 0.576 -9.835 1.00 0.00 N ATOM 368 NH2 ARG B 6 13.670 2.609 -9.428 1.00 0.00 N ATOM 0 H ARG B 6 12.503 0.698 -5.201 1.00 0.00 H new ATOM 0 HA ARG B 6 13.206 -0.788 -7.568 1.00 0.00 H new ATOM 0 HB2 ARG B 6 13.862 -1.190 -4.614 1.00 0.00 H new ATOM 0 HB3 ARG B 6 14.682 -1.941 -5.970 1.00 0.00 H new ATOM 0 HG2 ARG B 6 14.682 1.016 -5.263 1.00 0.00 H new ATOM 0 HG3 ARG B 6 16.019 -0.101 -5.077 1.00 0.00 H new ATOM 0 HD2 ARG B 6 16.690 0.812 -7.057 1.00 0.00 H new ATOM 0 HD3 ARG B 6 15.618 -0.397 -7.736 1.00 0.00 H new ATOM 0 HE ARG B 6 14.594 2.353 -7.134 1.00 0.00 H new ATOM 0 HH11 ARG B 6 15.188 -0.229 -9.525 1.00 0.00 H new ATOM 0 HH12 ARG B 6 14.291 0.616 -10.792 1.00 0.00 H new ATOM 0 HH21 ARG B 6 13.458 3.386 -8.802 1.00 0.00 H new ATOM 0 HH22 ARG B 6 13.331 2.622 -10.390 1.00 0.00 H new ATOM 382 N ASP B 7 12.210 -3.110 -6.996 1.00 0.00 N ATOM 383 CA ASP B 7 11.583 -4.408 -6.752 1.00 0.00 C ATOM 384 C ASP B 7 11.971 -5.011 -5.392 1.00 0.00 C ATOM 385 O ASP B 7 11.405 -6.015 -4.978 1.00 0.00 O ATOM 386 CB ASP B 7 12.034 -5.362 -7.863 1.00 0.00 C ATOM 387 CG ASP B 7 13.447 -5.891 -7.637 1.00 0.00 C ATOM 388 OD1 ASP B 7 14.390 -5.082 -7.702 1.00 0.00 O ATOM 389 OD2 ASP B 7 13.565 -7.105 -7.369 1.00 0.00 O ATOM 0 H ASP B 7 12.876 -3.133 -7.768 1.00 0.00 H new ATOM 0 HA ASP B 7 10.502 -4.267 -6.744 1.00 0.00 H new ATOM 0 HB2 ASP B 7 11.340 -6.201 -7.922 1.00 0.00 H new ATOM 0 HB3 ASP B 7 11.991 -4.845 -8.822 1.00 0.00 H new ATOM 394 N SER B 8 12.989 -4.437 -4.748 1.00 0.00 N ATOM 395 CA SER B 8 13.721 -4.983 -3.618 1.00 0.00 C ATOM 396 C SER B 8 12.962 -4.840 -2.289 1.00 0.00 C ATOM 397 O SER B 8 13.436 -4.188 -1.360 1.00 0.00 O ATOM 398 CB SER B 8 15.093 -4.309 -3.571 1.00 0.00 C ATOM 399 OG SER B 8 15.714 -4.366 -4.837 1.00 0.00 O ATOM 0 H SER B 8 13.342 -3.521 -5.024 1.00 0.00 H new ATOM 0 HA SER B 8 13.840 -6.058 -3.757 1.00 0.00 H new ATOM 0 HB2 SER B 8 14.984 -3.270 -3.259 1.00 0.00 H new ATOM 0 HB3 SER B 8 15.721 -4.801 -2.828 1.00 0.00 H new ATOM 0 HG SER B 8 16.590 -3.929 -4.792 1.00 0.00 H new ATOM 405 N GLY B 9 11.768 -5.435 -2.210 1.00 0.00 N ATOM 406 CA GLY B 9 10.895 -5.424 -1.060 1.00 0.00 C ATOM 407 C GLY B 9 9.624 -6.169 -1.460 1.00 0.00 C ATOM 408 O GLY B 9 9.689 -7.354 -1.768 1.00 0.00 O ATOM 0 H GLY B 9 11.376 -5.960 -2.992 1.00 0.00 H new ATOM 0 HA2 GLY B 9 11.373 -5.907 -0.208 1.00 0.00 H new ATOM 0 HA3 GLY B 9 10.665 -4.402 -0.760 1.00 0.00 H new ATOM 412 N TYR B 10 8.456 -5.533 -1.508 1.00 0.00 N ATOM 413 CA TYR B 10 8.190 -4.145 -1.210 1.00 0.00 C ATOM 414 C TYR B 10 6.688 -3.922 -1.150 1.00 0.00 C ATOM 415 O TYR B 10 5.915 -4.587 -1.837 1.00 0.00 O ATOM 416 CB TYR B 10 8.789 -3.234 -2.301 1.00 0.00 C ATOM 417 CG TYR B 10 9.774 -2.203 -1.795 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.430 -1.328 -0.752 1.00 0.00 C ATOM 419 CD2 TYR B 10 11.039 -2.102 -2.390 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.329 -0.346 -0.314 1.00 0.00 C ATOM 421 CE2 TYR B 10 11.945 -1.116 -1.973 1.00 0.00 C ATOM 422 CZ TYR B 10 11.591 -0.224 -0.938 1.00 0.00 C ATOM 423 OH TYR B 10 12.482 0.719 -0.523 1.00 0.00 O ATOM 0 H TYR B 10 7.605 -6.025 -1.780 1.00 0.00 H new ATOM 0 HA TYR B 10 8.646 -3.900 -0.251 1.00 0.00 H new ATOM 0 HB2 TYR B 10 9.287 -3.858 -3.043 1.00 0.00 H new ATOM 0 HB3 TYR B 10 7.975 -2.719 -2.812 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.461 -1.413 -0.282 1.00 0.00 H new ATOM 0 HD2 TYR B 10 11.318 -2.789 -3.176 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.058 0.314 0.497 1.00 0.00 H new ATOM 0 HE2 TYR B 10 12.914 -1.039 -2.444 1.00 0.00 H new ATOM 0 HH TYR B 10 13.297 0.659 -1.063 1.00 0.00 H new ATOM 433 N GLU B 11 6.321 -2.869 -0.427 1.00 0.00 N ATOM 434 CA GLU B 11 5.381 -1.904 -0.938 1.00 0.00 C ATOM 435 C GLU B 11 5.974 -0.526 -0.654 1.00 0.00 C ATOM 436 O GLU B 11 6.172 -0.153 0.501 1.00 0.00 O ATOM 437 CB GLU B 11 4.038 -2.092 -0.261 1.00 0.00 C ATOM 438 CG GLU B 11 2.951 -1.317 -1.001 1.00 0.00 C ATOM 439 CD GLU B 11 1.942 -0.759 -0.023 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.567 -1.485 0.924 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.594 0.416 -0.163 1.00 0.00 O ATOM 0 H GLU B 11 6.665 -2.671 0.512 1.00 0.00 H new ATOM 0 HA GLU B 11 5.213 -2.022 -2.009 1.00 0.00 H new ATOM 0 HB2 GLU B 11 3.783 -3.151 -0.235 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.095 -1.752 0.773 1.00 0.00 H new ATOM 0 HG2 GLU B 11 3.400 -0.505 -1.573 1.00 0.00 H new ATOM 0 HG3 GLU B 11 2.451 -1.971 -1.715 1.00 0.00 H new ATOM 448 N VAL B 12 6.301 0.198 -1.724 1.00 0.00 N ATOM 449 CA VAL B 12 7.183 1.357 -1.701 1.00 0.00 C ATOM 450 C VAL B 12 6.573 2.565 -0.987 1.00 0.00 C ATOM 451 O VAL B 12 7.329 3.434 -0.555 1.00 0.00 O ATOM 452 CB VAL B 12 7.657 1.658 -3.134 1.00 0.00 C ATOM 453 CG1 VAL B 12 8.521 2.921 -3.171 1.00 0.00 C ATOM 454 CG2 VAL B 12 8.476 0.462 -3.640 1.00 0.00 C ATOM 0 H VAL B 12 5.947 -0.015 -2.657 1.00 0.00 H new ATOM 0 HA VAL B 12 8.059 1.119 -1.097 1.00 0.00 H new ATOM 0 HB VAL B 12 6.787 1.823 -3.770 1.00 0.00 H new ATOM 0 HG11 VAL B 12 8.843 3.112 -4.195 1.00 0.00 H new ATOM 0 HG12 VAL B 12 7.940 3.770 -2.809 1.00 0.00 H new ATOM 0 HG13 VAL B 12 9.396 2.782 -2.535 1.00 0.00 H new ATOM 0 HG21 VAL B 12 8.820 0.660 -4.655 1.00 0.00 H new ATOM 0 HG22 VAL B 12 9.337 0.309 -2.989 1.00 0.00 H new ATOM 0 HG23 VAL B 12 7.854 -0.433 -3.635 1.00 0.00 H new ATOM 464 N HIS B 13 5.251 2.602 -0.764 1.00 0.00 N ATOM 465 CA HIS B 13 4.659 3.640 0.065 1.00 0.00 C ATOM 466 C HIS B 13 5.147 3.554 1.519 1.00 0.00 C ATOM 467 O HIS B 13 4.954 4.515 2.258 1.00 0.00 O ATOM 468 CB HIS B 13 3.123 3.569 0.063 1.00 0.00 C ATOM 469 CG HIS B 13 2.458 3.580 -1.284 1.00 0.00 C ATOM 470 ND1 HIS B 13 1.446 2.740 -1.681 1.00 0.00 N ATOM 471 CD2 HIS B 13 2.749 4.389 -2.348 1.00 0.00 C ATOM 472 CE1 HIS B 13 1.165 3.000 -2.963 1.00 0.00 C ATOM 473 NE2 HIS B 13 1.932 4.003 -3.412 1.00 0.00 N ATOM 0 H HIS B 13 4.585 1.930 -1.145 1.00 0.00 H new ATOM 0 HA HIS B 13 4.977 4.587 -0.371 1.00 0.00 H new ATOM 0 HB2 HIS B 13 2.822 2.661 0.586 1.00 0.00 H new ATOM 0 HB3 HIS B 13 2.741 4.411 0.640 1.00 0.00 H new ATOM 0 HD1 HIS B 13 0.988 2.039 -1.099 1.00 0.00 H new ATOM 0 HD2 HIS B 13 3.480 5.184 -2.362 1.00 0.00 H new ATOM 0 HE1 HIS B 13 0.426 2.477 -3.552 1.00 0.00 H new ATOM 481 N HIS B 14 5.769 2.437 1.941 1.00 0.00 N ATOM 482 CA HIS B 14 6.214 2.235 3.313 1.00 0.00 C ATOM 483 C HIS B 14 7.582 1.554 3.380 1.00 0.00 C ATOM 484 O HIS B 14 8.543 2.194 3.794 1.00 0.00 O ATOM 485 CB HIS B 14 5.173 1.450 4.132 1.00 0.00 C ATOM 486 CG HIS B 14 3.751 1.619 3.695 1.00 0.00 C ATOM 487 ND1 HIS B 14 2.909 2.659 3.990 1.00 0.00 N ATOM 488 CD2 HIS B 14 3.075 0.758 2.884 1.00 0.00 C ATOM 489 CE1 HIS B 14 1.744 2.419 3.372 1.00 0.00 C ATOM 490 NE2 HIS B 14 1.797 1.273 2.687 1.00 0.00 N ATOM 0 H HIS B 14 5.974 1.649 1.326 1.00 0.00 H new ATOM 0 HA HIS B 14 6.320 3.225 3.757 1.00 0.00 H new ATOM 0 HB2 HIS B 14 5.425 0.390 4.088 1.00 0.00 H new ATOM 0 HB3 HIS B 14 5.253 1.754 5.176 1.00 0.00 H new ATOM 0 HD1 HIS B 14 3.128 3.467 4.573 1.00 0.00 H new ATOM 0 HD2 HIS B 14 3.462 -0.161 2.468 1.00 0.00 H new ATOM 0 HE1 HIS B 14 0.880 3.065 3.421 1.00 0.00 H new ATOM 498 N GLN B 15 7.667 0.257 3.056 1.00 0.00 N ATOM 499 CA GLN B 15 8.696 -0.633 3.576 1.00 0.00 C ATOM 500 C GLN B 15 8.889 -1.875 2.710 1.00 0.00 C ATOM 501 O GLN B 15 8.032 -2.267 1.925 1.00 0.00 O ATOM 502 CB GLN B 15 8.327 -1.082 5.000 1.00 0.00 C ATOM 503 CG GLN B 15 8.521 0.007 6.060 1.00 0.00 C ATOM 504 CD GLN B 15 8.428 -0.584 7.461 1.00 0.00 C ATOM 505 OE1 GLN B 15 7.359 -0.995 7.877 1.00 0.00 O ATOM 506 NE2 GLN B 15 9.525 -0.666 8.203 1.00 0.00 N ATOM 0 H GLN B 15 7.015 -0.201 2.420 1.00 0.00 H new ATOM 0 HA GLN B 15 9.629 -0.070 3.574 1.00 0.00 H new ATOM 0 HB2 GLN B 15 7.286 -1.406 5.011 1.00 0.00 H new ATOM 0 HB3 GLN B 15 8.933 -1.948 5.267 1.00 0.00 H new ATOM 0 HG2 GLN B 15 9.491 0.484 5.925 1.00 0.00 H new ATOM 0 HG3 GLN B 15 7.764 0.782 5.936 1.00 0.00 H new ATOM 0 HE21 GLN B 15 10.413 -0.318 7.841 1.00 0.00 H new ATOM 0 HE22 GLN B 15 9.481 -1.077 9.135 1.00 0.00 H new ATOM 515 N LYS B 16 10.038 -2.520 2.902 1.00 0.00 N ATOM 516 CA LYS B 16 10.475 -3.667 2.127 1.00 0.00 C ATOM 517 C LYS B 16 9.881 -4.978 2.626 1.00 0.00 C ATOM 518 O LYS B 16 9.662 -5.872 1.819 1.00 0.00 O ATOM 519 CB LYS B 16 11.998 -3.743 2.174 1.00 0.00 C ATOM 520 CG LYS B 16 12.582 -2.556 1.411 1.00 0.00 C ATOM 521 CD LYS B 16 14.096 -2.582 1.503 1.00 0.00 C ATOM 522 CE LYS B 16 14.644 -1.363 0.774 1.00 0.00 C ATOM 523 NZ LYS B 16 16.107 -1.405 0.750 1.00 0.00 N ATOM 0 H LYS B 16 10.706 -2.247 3.623 1.00 0.00 H new ATOM 0 HA LYS B 16 10.123 -3.529 1.105 1.00 0.00 H new ATOM 0 HB2 LYS B 16 12.343 -3.732 3.208 1.00 0.00 H new ATOM 0 HB3 LYS B 16 12.341 -4.679 1.733 1.00 0.00 H new ATOM 0 HG2 LYS B 16 12.271 -2.594 0.367 1.00 0.00 H new ATOM 0 HG3 LYS B 16 12.199 -1.623 1.824 1.00 0.00 H new ATOM 0 HD2 LYS B 16 14.413 -2.574 2.546 1.00 0.00 H new ATOM 0 HD3 LYS B 16 14.487 -3.497 1.058 1.00 0.00 H new ATOM 0 HE2 LYS B 16 14.257 -1.335 -0.245 1.00 0.00 H new ATOM 0 HE3 LYS B 16 14.307 -0.452 1.269 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 16.470 -0.568 0.250 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 16.470 -1.411 1.725 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 16.422 -2.266 0.258 1.00 0.00 H new HETATM 537 N NH2 B 17 9.607 -5.110 3.921 1.00 0.00 N TER 540 NH2 B 17 HETATM 541 ZN ZN A 101 0.517 0.080 1.591 1.00 0.00 ZN