USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 234 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 NoAdj-H: A 17 HIS HE2 : A 17 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD Single : A 1 ALA N :NH3+ -125:sc= 0.111 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 GLN : amide:sc= 0.97 K(o=0.97,f=-0.0099) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -0.159 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN :FLIP amide:sc= 0 F(o=-0.54,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.870 -16.580 -5.645 1.00 0.00 N ATOM 2 CA ALA A 1 -5.951 -15.811 -4.758 1.00 0.00 C ATOM 3 C ALA A 1 -6.461 -14.378 -4.581 1.00 0.00 C ATOM 4 O ALA A 1 -7.547 -14.040 -5.005 1.00 0.00 O ATOM 5 CB ALA A 1 -4.604 -15.817 -5.482 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.182 -17.443 -5.157 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.698 -15.995 -5.878 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.372 -16.838 -6.521 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.879 -16.246 -3.761 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.871 -15.269 -4.891 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.267 -16.845 -5.615 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.713 -15.342 -6.457 1.00 0.00 H new ATOM 13 N GLN A 2 -5.684 -13.534 -3.958 1.00 0.00 N ATOM 14 CA GLN A 2 -6.128 -12.126 -3.754 1.00 0.00 C ATOM 15 C GLN A 2 -5.427 -11.194 -4.748 1.00 0.00 C ATOM 16 O GLN A 2 -6.045 -10.637 -5.632 1.00 0.00 O ATOM 17 CB GLN A 2 -5.718 -11.790 -2.320 1.00 0.00 C ATOM 18 CG GLN A 2 -6.889 -12.078 -1.377 1.00 0.00 C ATOM 19 CD GLN A 2 -6.403 -12.025 0.071 1.00 0.00 C ATOM 20 OE1 GLN A 2 -5.997 -13.027 0.627 1.00 0.00 O ATOM 21 NE2 GLN A 2 -6.427 -10.888 0.713 1.00 0.00 N ATOM 0 H GLN A 2 -4.763 -13.758 -3.582 1.00 0.00 H new ATOM 0 HA GLN A 2 -7.199 -12.004 -3.914 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.849 -12.381 -2.030 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.428 -10.742 -2.249 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -7.683 -11.347 -1.532 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -7.312 -13.059 -1.594 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -6.767 -10.047 0.248 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -6.105 -10.841 1.680 1.00 0.00 H new ATOM 30 N GLN A 3 -4.141 -11.019 -4.608 1.00 0.00 N ATOM 31 CA GLN A 3 -3.406 -10.122 -5.546 1.00 0.00 C ATOM 32 C GLN A 3 -1.903 -10.398 -5.475 1.00 0.00 C ATOM 33 O GLN A 3 -1.126 -9.563 -5.054 1.00 0.00 O ATOM 34 CB GLN A 3 -3.718 -8.704 -5.064 1.00 0.00 C ATOM 35 CG GLN A 3 -3.450 -7.708 -6.193 1.00 0.00 C ATOM 36 CD GLN A 3 -2.622 -6.540 -5.657 1.00 0.00 C ATOM 37 OE1 GLN A 3 -3.027 -5.399 -5.756 1.00 0.00 O ATOM 38 NE2 GLN A 3 -1.471 -6.776 -5.088 1.00 0.00 N ATOM 0 H GLN A 3 -3.568 -11.457 -3.887 1.00 0.00 H new ATOM 0 HA GLN A 3 -3.705 -10.274 -6.583 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -4.759 -8.638 -4.746 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.104 -8.460 -4.197 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.919 -8.200 -7.008 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.392 -7.343 -6.601 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -1.130 -7.734 -5.004 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -0.912 -6.003 -4.727 1.00 0.00 H new ATOM 47 N ARG A 4 -1.485 -11.563 -5.887 1.00 0.00 N ATOM 48 CA ARG A 4 -0.030 -11.892 -5.849 1.00 0.00 C ATOM 49 C ARG A 4 0.501 -11.794 -4.415 1.00 0.00 C ATOM 50 O ARG A 4 0.468 -12.752 -3.666 1.00 0.00 O ATOM 51 CB ARG A 4 0.634 -10.843 -6.739 1.00 0.00 C ATOM 52 CG ARG A 4 0.821 -11.413 -8.147 1.00 0.00 C ATOM 53 CD ARG A 4 1.755 -10.502 -8.946 1.00 0.00 C ATOM 54 NE ARG A 4 1.110 -9.160 -8.904 1.00 0.00 N ATOM 55 CZ ARG A 4 1.675 -8.147 -9.500 1.00 0.00 C ATOM 56 NH1 ARG A 4 2.893 -7.800 -9.182 1.00 0.00 N ATOM 57 NH2 ARG A 4 1.023 -7.480 -10.414 1.00 0.00 N ATOM 0 H ARG A 4 -2.087 -12.302 -6.249 1.00 0.00 H new ATOM 0 HA ARG A 4 0.173 -12.907 -6.191 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.021 -9.943 -6.778 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.598 -10.554 -6.321 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.237 -12.419 -8.091 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -0.143 -11.494 -8.649 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.752 -10.475 -8.506 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.868 -10.854 -9.971 1.00 0.00 H new ATOM 0 HE ARG A 4 0.227 -9.033 -8.409 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.402 -8.321 -8.468 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.336 -7.008 -9.648 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.072 -7.751 -10.662 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.465 -6.688 -10.880 1.00 0.00 H new ATOM 71 N LYS A 5 0.990 -10.648 -4.023 1.00 0.00 N ATOM 72 CA LYS A 5 1.519 -10.499 -2.637 1.00 0.00 C ATOM 73 C LYS A 5 0.525 -9.720 -1.782 1.00 0.00 C ATOM 74 O LYS A 5 -0.478 -9.235 -2.265 1.00 0.00 O ATOM 75 CB LYS A 5 2.823 -9.714 -2.794 1.00 0.00 C ATOM 76 CG LYS A 5 3.945 -10.665 -3.215 1.00 0.00 C ATOM 77 CD LYS A 5 5.283 -10.145 -2.685 1.00 0.00 C ATOM 78 CE LYS A 5 5.793 -9.028 -3.596 1.00 0.00 C ATOM 79 NZ LYS A 5 6.604 -9.718 -4.638 1.00 0.00 N ATOM 0 H LYS A 5 1.046 -9.810 -4.602 1.00 0.00 H new ATOM 0 HA LYS A 5 1.679 -11.459 -2.147 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.699 -8.928 -3.539 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.080 -9.225 -1.855 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.753 -11.665 -2.827 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.979 -10.745 -4.301 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.163 -9.773 -1.668 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.010 -10.956 -2.644 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.967 -8.475 -4.042 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.395 -8.309 -3.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.988 -9.015 -5.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.387 -10.231 -4.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.004 -10.391 -5.156 1.00 0.00 H new ATOM 93 N VAL A 6 0.796 -9.588 -0.515 1.00 0.00 N ATOM 94 CA VAL A 6 -0.133 -8.832 0.360 1.00 0.00 C ATOM 95 C VAL A 6 -0.491 -7.509 -0.302 1.00 0.00 C ATOM 96 O VAL A 6 0.148 -7.082 -1.243 1.00 0.00 O ATOM 97 CB VAL A 6 0.657 -8.570 1.637 1.00 0.00 C ATOM 98 CG1 VAL A 6 0.791 -9.868 2.435 1.00 0.00 C ATOM 99 CG2 VAL A 6 2.049 -8.052 1.265 1.00 0.00 C ATOM 0 H VAL A 6 1.619 -9.971 -0.050 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.060 -9.373 0.551 1.00 0.00 H new ATOM 0 HB VAL A 6 0.137 -7.829 2.244 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.356 -9.678 3.347 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.200 -10.240 2.693 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.313 -10.613 1.834 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.621 -7.862 2.173 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.565 -8.798 0.660 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.953 -7.127 0.696 1.00 0.00 H new ATOM 109 N ILE A 7 -1.489 -6.840 0.189 1.00 0.00 N ATOM 110 CA ILE A 7 -1.847 -5.533 -0.413 1.00 0.00 C ATOM 111 C ILE A 7 -0.875 -4.477 0.122 1.00 0.00 C ATOM 112 O ILE A 7 -1.101 -3.840 1.130 1.00 0.00 O ATOM 113 CB ILE A 7 -3.296 -5.273 0.017 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.919 -4.227 -0.905 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.352 -4.772 1.460 1.00 0.00 C ATOM 116 CD1 ILE A 7 -5.417 -4.135 -0.618 1.00 0.00 C ATOM 0 H ILE A 7 -2.068 -7.138 0.974 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.775 -5.509 -1.500 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.851 -6.209 -0.050 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.446 -3.258 -0.748 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.752 -4.498 -1.948 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.389 -4.594 1.743 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.918 -5.521 2.122 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.788 -3.843 1.545 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.868 -3.390 -1.273 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.882 -5.104 -0.797 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.571 -3.845 0.421 1.00 0.00 H new ATOM 128 N ARG A 8 0.237 -4.306 -0.533 1.00 0.00 N ATOM 129 CA ARG A 8 1.231 -3.317 -0.036 1.00 0.00 C ATOM 130 C ARG A 8 0.809 -1.900 -0.410 1.00 0.00 C ATOM 131 O ARG A 8 1.581 -1.141 -0.960 1.00 0.00 O ATOM 132 CB ARG A 8 2.540 -3.696 -0.720 1.00 0.00 C ATOM 133 CG ARG A 8 3.185 -4.842 0.055 1.00 0.00 C ATOM 134 CD ARG A 8 3.924 -5.765 -0.916 1.00 0.00 C ATOM 135 NE ARG A 8 5.099 -4.972 -1.370 1.00 0.00 N ATOM 136 CZ ARG A 8 5.005 -4.219 -2.431 1.00 0.00 C ATOM 137 NH1 ARG A 8 4.457 -4.688 -3.519 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.458 -2.995 -2.402 1.00 0.00 N ATOM 0 H ARG A 8 0.500 -4.803 -1.384 1.00 0.00 H new ATOM 0 HA ARG A 8 1.322 -3.334 1.050 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.354 -3.995 -1.752 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.211 -2.838 -0.753 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.879 -4.447 0.797 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.423 -5.402 0.597 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.234 -6.688 -0.426 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.289 -6.047 -1.755 1.00 0.00 H new ATOM 0 HE ARG A 8 5.977 -5.017 -0.852 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.102 -5.644 -3.540 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.384 -4.098 -4.348 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.885 -2.629 -1.551 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.385 -2.405 -3.231 1.00 0.00 H new ATOM 152 N CYS A 9 -0.409 -1.546 -0.093 1.00 0.00 N ATOM 153 CA CYS A 9 -0.919 -0.178 -0.405 1.00 0.00 C ATOM 154 C CYS A 9 -0.279 0.358 -1.685 1.00 0.00 C ATOM 155 O CYS A 9 0.638 1.154 -1.641 1.00 0.00 O ATOM 156 CB CYS A 9 -0.513 0.677 0.796 1.00 0.00 C ATOM 157 SG CYS A 9 -1.095 2.374 0.553 1.00 0.00 S ATOM 0 H CYS A 9 -1.081 -2.155 0.375 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.996 -0.171 -0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.937 0.263 1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.571 0.666 0.914 1.00 0.00 H new ATOM 162 N TRP A 10 -0.741 -0.072 -2.826 1.00 0.00 N ATOM 163 CA TRP A 10 -0.129 0.425 -4.093 1.00 0.00 C ATOM 164 C TRP A 10 -0.006 1.953 -4.064 1.00 0.00 C ATOM 165 O TRP A 10 0.784 2.532 -4.783 1.00 0.00 O ATOM 166 CB TRP A 10 -1.053 -0.032 -5.215 1.00 0.00 C ATOM 167 CG TRP A 10 -2.356 0.663 -5.090 1.00 0.00 C ATOM 168 CD1 TRP A 10 -3.425 0.174 -4.438 1.00 0.00 C ATOM 169 CD2 TRP A 10 -2.748 1.963 -5.614 1.00 0.00 C ATOM 170 NE1 TRP A 10 -4.452 1.086 -4.523 1.00 0.00 N ATOM 171 CE2 TRP A 10 -4.087 2.209 -5.240 1.00 0.00 C ATOM 172 CE3 TRP A 10 -2.081 2.943 -6.370 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -4.744 3.385 -5.600 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -2.736 4.129 -6.736 1.00 0.00 C ATOM 175 CH2 TRP A 10 -4.067 4.349 -6.352 1.00 0.00 C ATOM 0 H TRP A 10 -1.506 -0.737 -2.938 1.00 0.00 H new ATOM 0 HA TRP A 10 0.878 0.034 -4.235 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.603 0.186 -6.184 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.197 -1.111 -5.166 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.470 -0.778 -3.931 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.373 0.949 -4.106 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.057 2.782 -6.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.768 3.550 -5.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.213 4.875 -7.316 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.568 5.262 -6.637 1.00 0.00 H new ATOM 186 N ALA A 11 -0.772 2.614 -3.237 1.00 0.00 N ATOM 187 CA ALA A 11 -0.680 4.101 -3.168 1.00 0.00 C ATOM 188 C ALA A 11 0.588 4.513 -2.411 1.00 0.00 C ATOM 189 O ALA A 11 1.023 5.645 -2.480 1.00 0.00 O ATOM 190 CB ALA A 11 -1.925 4.546 -2.401 1.00 0.00 C ATOM 0 H ALA A 11 -1.455 2.190 -2.609 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.629 4.556 -4.157 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.927 5.632 -2.310 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.817 4.225 -2.938 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.919 4.099 -1.407 1.00 0.00 H new ATOM 196 N CYS A 12 1.182 3.601 -1.690 1.00 0.00 N ATOM 197 CA CYS A 12 2.421 3.939 -0.930 1.00 0.00 C ATOM 198 C CYS A 12 3.532 2.938 -1.261 1.00 0.00 C ATOM 199 O CYS A 12 4.621 3.311 -1.648 1.00 0.00 O ATOM 200 CB CYS A 12 2.027 3.830 0.543 1.00 0.00 C ATOM 201 SG CYS A 12 0.486 4.736 0.825 1.00 0.00 S ATOM 0 H CYS A 12 0.864 2.637 -1.594 1.00 0.00 H new ATOM 0 HA CYS A 12 2.799 4.931 -1.178 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.902 2.783 0.820 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.819 4.234 1.173 1.00 0.00 H new ATOM 206 N GLY A 13 3.264 1.670 -1.110 1.00 0.00 N ATOM 207 CA GLY A 13 4.304 0.647 -1.415 1.00 0.00 C ATOM 208 C GLY A 13 4.745 -0.038 -0.120 1.00 0.00 C ATOM 209 O GLY A 13 5.899 -0.378 0.049 1.00 0.00 O ATOM 0 H GLY A 13 2.370 1.298 -0.789 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.909 -0.091 -2.113 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.160 1.117 -1.899 1.00 0.00 H new ATOM 213 N LYS A 14 3.838 -0.245 0.794 1.00 0.00 N ATOM 214 CA LYS A 14 4.211 -0.911 2.074 1.00 0.00 C ATOM 215 C LYS A 14 3.233 -2.048 2.382 1.00 0.00 C ATOM 216 O LYS A 14 2.035 -1.900 2.256 1.00 0.00 O ATOM 217 CB LYS A 14 4.112 0.185 3.138 1.00 0.00 C ATOM 218 CG LYS A 14 5.516 0.677 3.495 1.00 0.00 C ATOM 219 CD LYS A 14 5.425 2.057 4.151 1.00 0.00 C ATOM 220 CE LYS A 14 5.414 1.899 5.673 1.00 0.00 C ATOM 221 NZ LYS A 14 6.171 3.074 6.188 1.00 0.00 N ATOM 0 H LYS A 14 2.856 0.018 0.710 1.00 0.00 H new ATOM 0 HA LYS A 14 5.208 -1.350 2.035 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.508 1.013 2.767 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.613 -0.200 4.027 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.998 -0.028 4.173 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.133 0.730 2.598 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.270 2.673 3.845 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.521 2.569 3.821 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.395 1.885 6.061 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.884 0.963 5.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.207 3.036 7.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.139 3.057 5.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.697 3.950 5.890 1.00 0.00 H new ATOM 235 N GLU A 15 3.741 -3.180 2.789 1.00 0.00 N ATOM 236 CA GLU A 15 2.854 -4.337 3.110 1.00 0.00 C ATOM 237 C GLU A 15 2.221 -4.136 4.492 1.00 0.00 C ATOM 238 O GLU A 15 2.909 -4.056 5.490 1.00 0.00 O ATOM 239 CB GLU A 15 3.800 -5.547 3.101 1.00 0.00 C ATOM 240 CG GLU A 15 3.299 -6.632 4.061 1.00 0.00 C ATOM 241 CD GLU A 15 4.173 -7.879 3.920 1.00 0.00 C ATOM 242 OE1 GLU A 15 5.383 -7.743 4.005 1.00 0.00 O ATOM 243 OE2 GLU A 15 3.619 -8.948 3.727 1.00 0.00 O ATOM 0 H GLU A 15 4.738 -3.355 2.914 1.00 0.00 H new ATOM 0 HA GLU A 15 2.030 -4.459 2.407 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.871 -5.952 2.092 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.803 -5.233 3.390 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.330 -6.267 5.088 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.260 -6.876 3.841 1.00 0.00 H new ATOM 250 N GLY A 16 0.918 -4.059 4.562 1.00 0.00 N ATOM 251 CA GLY A 16 0.266 -3.865 5.889 1.00 0.00 C ATOM 252 C GLY A 16 -1.095 -3.181 5.728 1.00 0.00 C ATOM 253 O GLY A 16 -1.983 -3.368 6.535 1.00 0.00 O ATOM 0 H GLY A 16 0.283 -4.121 3.766 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.138 -4.829 6.381 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.908 -3.262 6.531 1.00 0.00 H new ATOM 257 N HIS A 17 -1.276 -2.386 4.707 1.00 0.00 N ATOM 258 CA HIS A 17 -2.594 -1.700 4.541 1.00 0.00 C ATOM 259 C HIS A 17 -2.951 -1.526 3.066 1.00 0.00 C ATOM 260 O HIS A 17 -2.164 -1.799 2.182 1.00 0.00 O ATOM 261 CB HIS A 17 -2.418 -0.332 5.204 1.00 0.00 C ATOM 262 CG HIS A 17 -1.211 0.356 4.626 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.079 -0.048 4.928 1.00 0.00 N ATOM 264 CD2 HIS A 17 -1.079 1.422 3.764 1.00 0.00 C ATOM 265 CE1 HIS A 17 0.925 0.760 4.263 1.00 0.00 C ATOM 266 NE2 HIS A 17 0.272 1.674 3.539 1.00 0.00 N ATOM 0 H HIS A 17 -0.580 -2.183 3.989 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.401 -2.281 4.987 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.308 0.278 5.045 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.301 -0.451 6.281 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.340 -0.819 5.543 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.897 1.977 3.329 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.001 0.680 4.309 1.00 0.00 H new ATOM 274 N SER A 18 -4.144 -1.070 2.807 1.00 0.00 N ATOM 275 CA SER A 18 -4.583 -0.864 1.400 1.00 0.00 C ATOM 276 C SER A 18 -4.604 0.627 1.070 1.00 0.00 C ATOM 277 O SER A 18 -4.777 1.461 1.936 1.00 0.00 O ATOM 278 CB SER A 18 -5.996 -1.439 1.343 1.00 0.00 C ATOM 279 OG SER A 18 -6.475 -1.371 0.006 1.00 0.00 O ATOM 0 H SER A 18 -4.838 -0.830 3.515 1.00 0.00 H new ATOM 0 HA SER A 18 -3.915 -1.342 0.683 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.995 -2.472 1.689 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.656 -0.881 2.007 1.00 0.00 H new ATOM 0 HG SER A 18 -7.382 -1.741 -0.036 1.00 0.00 H new ATOM 285 N ALA A 19 -4.436 0.972 -0.174 1.00 0.00 N ATOM 286 CA ALA A 19 -4.454 2.411 -0.551 1.00 0.00 C ATOM 287 C ALA A 19 -5.677 3.097 0.060 1.00 0.00 C ATOM 288 O ALA A 19 -5.626 4.248 0.445 1.00 0.00 O ATOM 289 CB ALA A 19 -4.539 2.416 -2.073 1.00 0.00 C ATOM 0 H ALA A 19 -4.287 0.321 -0.945 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.576 2.948 -0.191 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.557 3.445 -2.433 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.672 1.902 -2.488 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.449 1.905 -2.388 1.00 0.00 H new ATOM 295 N ARG A 20 -6.776 2.399 0.158 1.00 0.00 N ATOM 296 CA ARG A 20 -7.997 3.014 0.752 1.00 0.00 C ATOM 297 C ARG A 20 -7.654 3.641 2.107 1.00 0.00 C ATOM 298 O ARG A 20 -8.313 4.551 2.568 1.00 0.00 O ATOM 299 CB ARG A 20 -8.987 1.861 0.925 1.00 0.00 C ATOM 300 CG ARG A 20 -9.645 1.542 -0.420 1.00 0.00 C ATOM 301 CD ARG A 20 -11.097 1.113 -0.195 1.00 0.00 C ATOM 302 NE ARG A 20 -11.028 0.051 0.846 1.00 0.00 N ATOM 303 CZ ARG A 20 -10.814 -1.189 0.500 1.00 0.00 C ATOM 304 NH1 ARG A 20 -11.393 -1.677 -0.564 1.00 0.00 N ATOM 305 NH2 ARG A 20 -10.025 -1.939 1.218 1.00 0.00 N ATOM 0 H ARG A 20 -6.881 1.431 -0.147 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.410 3.805 0.126 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.471 0.980 1.307 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.747 2.128 1.659 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.611 2.417 -1.069 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.095 0.748 -0.926 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.709 1.952 0.137 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.544 0.736 -1.115 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.148 0.293 1.830 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.011 -1.089 -1.123 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.227 -2.646 -0.836 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.575 -1.556 2.050 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.858 -2.908 0.948 1.00 0.00 H new ATOM 319 N GLN A 21 -6.618 3.162 2.742 1.00 0.00 N ATOM 320 CA GLN A 21 -6.216 3.728 4.062 1.00 0.00 C ATOM 321 C GLN A 21 -4.795 4.289 3.974 1.00 0.00 C ATOM 322 O GLN A 21 -4.211 4.689 4.962 1.00 0.00 O ATOM 323 CB GLN A 21 -6.265 2.548 5.033 1.00 0.00 C ATOM 324 CG GLN A 21 -7.710 2.308 5.478 1.00 0.00 C ATOM 325 CD GLN A 21 -7.739 2.016 6.980 1.00 0.00 C ATOM 326 OE1 GLN A 21 -7.839 0.876 7.387 1.00 0.00 O ATOM 327 NE2 GLN A 21 -7.658 3.006 7.827 1.00 0.00 N ATOM 0 H GLN A 21 -6.031 2.400 2.402 1.00 0.00 H new ATOM 0 HA GLN A 21 -6.867 4.542 4.381 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.868 1.653 4.554 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.636 2.751 5.900 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -8.321 3.183 5.255 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.138 1.471 4.926 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.574 3.964 7.486 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.679 2.822 8.830 1.00 0.00 H new ATOM 336 N CYS A 22 -4.232 4.314 2.797 1.00 0.00 N ATOM 337 CA CYS A 22 -2.848 4.839 2.638 1.00 0.00 C ATOM 338 C CYS A 22 -2.691 6.172 3.374 1.00 0.00 C ATOM 339 O CYS A 22 -3.081 7.212 2.884 1.00 0.00 O ATOM 340 CB CYS A 22 -2.671 5.039 1.132 1.00 0.00 C ATOM 341 SG CYS A 22 -1.099 4.314 0.607 1.00 0.00 S ATOM 0 H CYS A 22 -4.674 3.992 1.936 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.104 4.160 3.054 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.496 4.573 0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.692 6.102 0.891 1.00 0.00 H new ATOM 346 N ARG A 23 -2.108 6.150 4.542 1.00 0.00 N ATOM 347 CA ARG A 23 -1.911 7.417 5.298 1.00 0.00 C ATOM 348 C ARG A 23 -0.601 8.076 4.860 1.00 0.00 C ATOM 349 O ARG A 23 -0.129 9.017 5.466 1.00 0.00 O ATOM 350 CB ARG A 23 -1.835 6.995 6.766 1.00 0.00 C ATOM 351 CG ARG A 23 -2.047 8.217 7.662 1.00 0.00 C ATOM 352 CD ARG A 23 -3.249 7.975 8.577 1.00 0.00 C ATOM 353 NE ARG A 23 -2.681 7.921 9.953 1.00 0.00 N ATOM 354 CZ ARG A 23 -3.146 8.711 10.881 1.00 0.00 C ATOM 355 NH1 ARG A 23 -2.628 9.897 11.048 1.00 0.00 N ATOM 356 NH2 ARG A 23 -4.128 8.314 11.643 1.00 0.00 N ATOM 0 H ARG A 23 -1.760 5.310 5.004 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.711 8.137 5.127 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.592 6.240 6.978 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.866 6.542 6.975 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.154 8.403 8.258 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.214 9.105 7.052 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.983 8.775 8.484 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.757 7.045 8.323 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.929 7.267 10.169 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.860 10.206 10.453 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.992 10.515 11.774 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.532 7.386 11.513 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.492 8.931 12.369 1.00 0.00 H new ATOM 370 N ALA A 24 -0.012 7.578 3.806 1.00 0.00 N ATOM 371 CA ALA A 24 1.270 8.156 3.318 1.00 0.00 C ATOM 372 C ALA A 24 1.049 8.883 1.987 1.00 0.00 C ATOM 373 O ALA A 24 0.767 8.263 0.982 1.00 0.00 O ATOM 374 CB ALA A 24 2.184 6.948 3.125 1.00 0.00 C ATOM 0 H ALA A 24 -0.367 6.792 3.261 1.00 0.00 H new ATOM 0 HA ALA A 24 1.691 8.886 4.009 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.157 7.282 2.765 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.308 6.430 4.076 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.741 6.269 2.397 1.00 0.00 H new ATOM 380 N PRO A 25 1.184 10.181 2.030 1.00 0.00 N ATOM 381 CA PRO A 25 0.996 11.007 0.812 1.00 0.00 C ATOM 382 C PRO A 25 2.191 10.853 -0.135 1.00 0.00 C ATOM 383 O PRO A 25 2.849 11.813 -0.477 1.00 0.00 O ATOM 384 CB PRO A 25 0.909 12.430 1.356 1.00 0.00 C ATOM 385 CG PRO A 25 1.635 12.398 2.662 1.00 0.00 C ATOM 386 CD PRO A 25 1.520 10.995 3.205 1.00 0.00 C ATOM 0 HA PRO A 25 0.117 10.722 0.233 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.366 13.142 0.669 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -0.128 12.737 1.490 1.00 0.00 H new ATOM 0 HG2 PRO A 25 2.681 12.673 2.527 1.00 0.00 H new ATOM 0 HG3 PRO A 25 1.204 13.116 3.359 1.00 0.00 H new ATOM 0 HD2 PRO A 25 2.453 10.667 3.663 1.00 0.00 H new ATOM 0 HD3 PRO A 25 0.748 10.926 3.971 1.00 0.00 H new ATOM 394 N ARG A 26 2.471 9.651 -0.561 1.00 0.00 N ATOM 395 CA ARG A 26 3.619 9.432 -1.490 1.00 0.00 C ATOM 396 C ARG A 26 4.889 10.089 -0.940 1.00 0.00 C ATOM 397 O ARG A 26 5.052 11.291 -0.994 1.00 0.00 O ATOM 398 CB ARG A 26 3.203 10.098 -2.803 1.00 0.00 C ATOM 399 CG ARG A 26 2.478 9.078 -3.684 1.00 0.00 C ATOM 400 CD ARG A 26 3.078 9.102 -5.094 1.00 0.00 C ATOM 401 NE ARG A 26 1.912 8.953 -6.007 1.00 0.00 N ATOM 402 CZ ARG A 26 2.101 8.777 -7.286 1.00 0.00 C ATOM 403 NH1 ARG A 26 2.573 9.750 -8.017 1.00 0.00 N ATOM 404 NH2 ARG A 26 1.816 7.629 -7.836 1.00 0.00 N ATOM 0 H ARG A 26 1.954 8.809 -0.306 1.00 0.00 H new ATOM 0 HA ARG A 26 3.841 8.373 -1.619 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.552 10.949 -2.602 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.081 10.484 -3.322 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.570 8.080 -3.255 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.414 9.309 -3.726 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.610 10.035 -5.281 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.795 8.293 -5.233 1.00 0.00 H new ATOM 0 HE ARG A 26 0.964 8.989 -5.632 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.794 10.649 -7.588 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.720 9.612 -9.017 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.445 6.869 -7.266 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.964 7.492 -8.836 1.00 0.00 H new ATOM 418 N ARG A 27 5.793 9.308 -0.416 1.00 0.00 N ATOM 419 CA ARG A 27 7.052 9.891 0.130 1.00 0.00 C ATOM 420 C ARG A 27 6.737 10.883 1.255 1.00 0.00 C ATOM 421 O ARG A 27 6.503 12.051 1.016 1.00 0.00 O ATOM 422 CB ARG A 27 7.698 10.613 -1.052 1.00 0.00 C ATOM 423 CG ARG A 27 9.221 10.528 -0.931 1.00 0.00 C ATOM 424 CD ARG A 27 9.683 9.110 -1.269 1.00 0.00 C ATOM 425 NE ARG A 27 11.140 9.240 -1.542 1.00 0.00 N ATOM 426 CZ ARG A 27 11.937 8.229 -1.324 1.00 0.00 C ATOM 427 NH1 ARG A 27 12.336 7.962 -0.109 1.00 0.00 N ATOM 428 NH2 ARG A 27 12.331 7.485 -2.320 1.00 0.00 N ATOM 0 H ARG A 27 5.715 8.294 -0.342 1.00 0.00 H new ATOM 0 HA ARG A 27 7.707 9.130 0.554 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.371 10.163 -1.989 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.382 11.656 -1.072 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.690 11.245 -1.605 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.531 10.791 0.080 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.495 8.425 -0.442 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.152 8.717 -2.136 1.00 0.00 H new ATOM 0 HE ARG A 27 11.516 10.118 -1.899 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.025 8.543 0.669 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.959 7.172 0.061 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.017 7.693 -3.268 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.954 6.695 -2.151 1.00 0.00 H new ATOM 442 N GLN A 28 6.732 10.427 2.477 1.00 0.00 N ATOM 443 CA GLN A 28 6.435 11.342 3.615 1.00 0.00 C ATOM 444 C GLN A 28 6.525 10.579 4.938 1.00 0.00 C ATOM 445 O GLN A 28 7.335 10.883 5.790 1.00 0.00 O ATOM 446 CB GLN A 28 5.004 11.828 3.376 1.00 0.00 C ATOM 447 CG GLN A 28 4.753 13.098 4.193 1.00 0.00 C ATOM 448 CD GLN A 28 5.072 14.328 3.341 1.00 0.00 C ATOM 449 OE1 GLN A 28 6.316 14.643 3.109 1.00 0.00 O flip ATOM 450 NE2 GLN A 28 4.178 15.012 2.881 1.00 0.00 N flip ATOM 0 H GLN A 28 6.921 9.459 2.737 1.00 0.00 H new ATOM 0 HA GLN A 28 7.141 12.171 3.672 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.849 12.028 2.316 1.00 0.00 H new ATOM 0 HB3 GLN A 28 4.293 11.053 3.661 1.00 0.00 H new ATOM 0 HG2 GLN A 28 3.715 13.131 4.523 1.00 0.00 H new ATOM 0 HG3 GLN A 28 5.372 13.094 5.090 1.00 0.00 H new ATOM 0 HE21 GLN A 28 3.204 14.767 3.061 1.00 0.00 H new ATOM 0 HE22 GLN A 28 4.402 15.830 2.315 1.00 0.00 H new ATOM 459 N GLY A 29 5.698 9.589 5.108 1.00 0.00 N ATOM 460 CA GLY A 29 5.725 8.797 6.369 1.00 0.00 C ATOM 461 C GLY A 29 5.902 7.314 6.036 1.00 0.00 C ATOM 462 O GLY A 29 6.063 7.005 4.867 1.00 0.00 O ATOM 463 OXT GLY A 29 5.872 6.512 6.956 1.00 0.00 O ATOM 0 H GLY A 29 5.001 9.292 4.426 1.00 0.00 H new ATOM 0 HA2 GLY A 29 6.540 9.137 7.007 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.800 8.948 6.926 1.00 0.00 H new TER 467 GLY A 29 HETATM 468 ZN ZN A 30 -0.220 3.293 2.471 1.00 0.00 ZN