USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 360 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 Set 1.1: A 7 GLN : amide:sc= -1.37 X(o=-0.44,f=-0.76) USER MOD Set 1.2: A 9 TYR OH : rot -7:sc= 1.03 USER MOD Set 1.3: A 10 TYR OH : rot 180:sc= -0.102 USER MOD Single : A 1 GLY N :NH3+ 171:sc= 0 (180deg=-0.0594) USER MOD Single : A 4 ASN : amide:sc= -0.294 X(o=-0.29,f=-0.57) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.146 USER MOD Single : A 8 LYS NZ :NH3+ 164:sc= 0.0405 (180deg=-0.14) USER MOD Single : A 19 HIS : no HE2:sc= -15.8! C(o=-16!,f=-22!) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.648 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.322 K(o=-0.32,f=-2.9!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.229 USER MOD Single : A 39 LYS NZ :NH3+ -174:sc= -4.51! (180deg=-4.8!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.508 -3.944 2.505 1.00 64.42 N ATOM 2 CA GLY A 1 -0.340 -3.731 1.667 1.00 50.24 C ATOM 3 C GLY A 1 -0.267 -4.776 0.552 1.00 62.13 C ATOM 4 O GLY A 1 0.794 -5.346 0.299 1.00 35.10 O ATOM 0 H1 GLY A 1 -1.455 -3.324 3.338 1.00 64.42 H new ATOM 0 H2 GLY A 1 -2.368 -3.724 1.964 1.00 64.42 H new ATOM 0 H3 GLY A 1 -1.537 -4.937 2.814 1.00 64.42 H new ATOM 0 HA2 GLY A 1 -0.377 -2.732 1.232 1.00 50.24 H new ATOM 0 HA3 GLY A 1 0.563 -3.780 2.276 1.00 50.24 H new ATOM 8 N ILE A 2 -1.407 -4.996 -0.085 1.00 74.14 N ATOM 9 CA ILE A 2 -1.486 -5.963 -1.167 1.00 41.24 C ATOM 10 C ILE A 2 -1.356 -5.235 -2.507 1.00 5.44 C ATOM 11 O ILE A 2 -2.213 -4.429 -2.865 1.00 41.22 O ATOM 12 CB ILE A 2 -2.760 -6.802 -1.045 1.00 4.30 C ATOM 13 CG1 ILE A 2 -2.882 -7.411 0.353 1.00 34.21 C ATOM 14 CG2 ILE A 2 -2.822 -7.866 -2.142 1.00 74.40 C ATOM 15 CD1 ILE A 2 -3.871 -6.620 1.211 1.00 14.12 C ATOM 0 H ILE A 2 -2.284 -4.521 0.127 1.00 74.14 H new ATOM 0 HA ILE A 2 -0.659 -6.670 -1.106 1.00 41.24 H new ATOM 0 HB ILE A 2 -3.618 -6.145 -1.186 1.00 4.30 H new ATOM 0 HG12 ILE A 2 -3.211 -8.447 0.275 1.00 34.21 H new ATOM 0 HG13 ILE A 2 -1.905 -7.422 0.835 1.00 34.21 H new ATOM 0 HG21 ILE A 2 -3.737 -8.448 -2.033 1.00 74.40 H new ATOM 0 HG22 ILE A 2 -2.814 -7.382 -3.119 1.00 74.40 H new ATOM 0 HG23 ILE A 2 -1.959 -8.527 -2.057 1.00 74.40 H new ATOM 0 HD11 ILE A 2 -3.939 -7.074 2.200 1.00 14.12 H new ATOM 0 HD12 ILE A 2 -3.527 -5.590 1.307 1.00 14.12 H new ATOM 0 HD13 ILE A 2 -4.853 -6.631 0.738 1.00 14.12 H new ATOM 27 N ILE A 3 -0.276 -5.544 -3.210 1.00 30.34 N ATOM 28 CA ILE A 3 -0.022 -4.929 -4.501 1.00 73.44 C ATOM 29 C ILE A 3 0.530 -5.983 -5.463 1.00 64.12 C ATOM 30 O ILE A 3 1.489 -6.682 -5.139 1.00 62.33 O ATOM 31 CB ILE A 3 0.882 -3.706 -4.344 1.00 4.32 C ATOM 32 CG1 ILE A 3 0.205 -2.629 -3.493 1.00 25.21 C ATOM 33 CG2 ILE A 3 1.319 -3.167 -5.708 1.00 22.51 C ATOM 34 CD1 ILE A 3 0.729 -2.657 -2.056 1.00 0.15 C ATOM 0 H ILE A 3 0.433 -6.213 -2.909 1.00 30.34 H new ATOM 0 HA ILE A 3 -0.950 -4.556 -4.934 1.00 73.44 H new ATOM 0 HB ILE A 3 1.784 -4.015 -3.816 1.00 4.32 H new ATOM 0 HG12 ILE A 3 0.386 -1.647 -3.931 1.00 25.21 H new ATOM 0 HG13 ILE A 3 -0.874 -2.785 -3.494 1.00 25.21 H new ATOM 0 HG21 ILE A 3 1.961 -2.297 -5.567 1.00 22.51 H new ATOM 0 HG22 ILE A 3 1.868 -3.940 -6.246 1.00 22.51 H new ATOM 0 HG23 ILE A 3 0.440 -2.879 -6.284 1.00 22.51 H new ATOM 0 HD11 ILE A 3 0.232 -1.882 -1.472 1.00 0.15 H new ATOM 0 HD12 ILE A 3 0.525 -3.632 -1.613 1.00 0.15 H new ATOM 0 HD13 ILE A 3 1.804 -2.477 -2.057 1.00 0.15 H new ATOM 46 N ASN A 4 -0.098 -6.064 -6.627 1.00 10.32 N ATOM 47 CA ASN A 4 0.319 -7.020 -7.638 1.00 31.41 C ATOM 48 C ASN A 4 1.179 -6.308 -8.684 1.00 20.23 C ATOM 49 O ASN A 4 1.074 -5.095 -8.857 1.00 3.11 O ATOM 50 CB ASN A 4 -0.889 -7.627 -8.353 1.00 75.34 C ATOM 51 CG ASN A 4 -1.223 -9.010 -7.789 1.00 55.31 C ATOM 52 OD1 ASN A 4 -1.490 -9.956 -8.512 1.00 1.13 O ATOM 53 ND2 ASN A 4 -1.194 -9.073 -6.461 1.00 74.30 N ATOM 0 H ASN A 4 -0.893 -5.483 -6.892 1.00 10.32 H new ATOM 0 HA ASN A 4 0.880 -7.812 -7.142 1.00 31.41 H new ATOM 0 HB2 ASN A 4 -1.750 -6.968 -8.243 1.00 75.34 H new ATOM 0 HB3 ASN A 4 -0.682 -7.706 -9.420 1.00 75.34 H new ATOM 0 HD21 ASN A 4 -1.403 -9.952 -5.987 1.00 74.30 H new ATOM 0 HD22 ASN A 4 -0.963 -8.242 -5.916 1.00 74.30 H new ATOM 60 N THR A 5 2.010 -7.093 -9.354 1.00 1.12 N ATOM 61 CA THR A 5 2.888 -6.552 -10.378 1.00 32.50 C ATOM 62 C THR A 5 2.908 -7.470 -11.602 1.00 35.31 C ATOM 63 O THR A 5 3.933 -7.600 -12.269 1.00 0.14 O ATOM 64 CB THR A 5 4.269 -6.342 -9.754 1.00 52.21 C ATOM 65 OG1 THR A 5 4.003 -5.607 -8.562 1.00 71.42 O ATOM 66 CG2 THR A 5 5.148 -5.403 -10.582 1.00 43.40 C ATOM 0 H THR A 5 2.094 -8.099 -9.208 1.00 1.12 H new ATOM 0 HA THR A 5 2.528 -5.588 -10.739 1.00 32.50 H new ATOM 0 HB THR A 5 4.768 -7.305 -9.644 1.00 52.21 H new ATOM 0 HG1 THR A 5 4.845 -5.428 -8.093 1.00 71.42 H new ATOM 0 HG21 THR A 5 6.117 -5.288 -10.095 1.00 43.40 H new ATOM 0 HG22 THR A 5 5.290 -5.822 -11.578 1.00 43.40 H new ATOM 0 HG23 THR A 5 4.665 -4.429 -10.663 1.00 43.40 H new ATOM 74 N LEU A 6 1.762 -8.084 -11.860 1.00 51.42 N ATOM 75 CA LEU A 6 1.635 -8.986 -12.992 1.00 54.32 C ATOM 76 C LEU A 6 0.383 -9.847 -12.814 1.00 72.11 C ATOM 77 O LEU A 6 0.163 -10.415 -11.746 1.00 31.53 O ATOM 78 CB LEU A 6 2.918 -9.797 -13.178 1.00 24.24 C ATOM 79 CG LEU A 6 2.752 -11.181 -13.809 1.00 51.23 C ATOM 80 CD1 LEU A 6 2.022 -11.087 -15.151 1.00 2.23 C ATOM 81 CD2 LEU A 6 4.101 -11.890 -13.939 1.00 62.24 C ATOM 0 H LEU A 6 0.914 -7.974 -11.305 1.00 51.42 H new ATOM 0 HA LEU A 6 1.506 -8.422 -13.916 1.00 54.32 H new ATOM 0 HB2 LEU A 6 3.604 -9.218 -13.796 1.00 24.24 H new ATOM 0 HB3 LEU A 6 3.392 -9.918 -12.204 1.00 24.24 H new ATOM 0 HG LEU A 6 2.133 -11.786 -13.147 1.00 51.23 H new ATOM 0 HD11 LEU A 6 1.917 -12.084 -15.579 1.00 2.23 H new ATOM 0 HD12 LEU A 6 1.034 -10.652 -14.998 1.00 2.23 H new ATOM 0 HD13 LEU A 6 2.594 -10.458 -15.833 1.00 2.23 H new ATOM 0 HD21 LEU A 6 3.954 -12.871 -14.390 1.00 62.24 H new ATOM 0 HD22 LEU A 6 4.765 -11.297 -14.568 1.00 62.24 H new ATOM 0 HD23 LEU A 6 4.547 -12.008 -12.951 1.00 62.24 H new ATOM 93 N GLN A 7 -0.405 -9.917 -13.877 1.00 41.42 N ATOM 94 CA GLN A 7 -1.629 -10.699 -13.852 1.00 20.23 C ATOM 95 C GLN A 7 -1.989 -11.168 -15.263 1.00 51.51 C ATOM 96 O GLN A 7 -1.700 -12.303 -15.637 1.00 20.23 O ATOM 97 CB GLN A 7 -2.777 -9.902 -13.229 1.00 43.32 C ATOM 98 CG GLN A 7 -2.568 -9.724 -11.724 1.00 21.41 C ATOM 99 CD GLN A 7 -3.737 -8.964 -11.094 1.00 61.21 C ATOM 100 OE1 GLN A 7 -3.745 -7.747 -11.008 1.00 33.20 O ATOM 101 NE2 GLN A 7 -4.720 -9.747 -10.660 1.00 74.31 N ATOM 0 H GLN A 7 -0.219 -9.444 -14.762 1.00 41.42 H new ATOM 0 HA GLN A 7 -1.462 -11.578 -13.230 1.00 20.23 H new ATOM 0 HB2 GLN A 7 -2.848 -8.925 -13.708 1.00 43.32 H new ATOM 0 HB3 GLN A 7 -3.721 -10.415 -13.410 1.00 43.32 H new ATOM 0 HG2 GLN A 7 -2.466 -10.700 -11.249 1.00 21.41 H new ATOM 0 HG3 GLN A 7 -1.639 -9.183 -11.544 1.00 21.41 H new ATOM 0 HE21 GLN A 7 -4.649 -10.759 -10.763 1.00 74.31 H new ATOM 0 HE22 GLN A 7 -5.545 -9.335 -10.224 1.00 74.31 H new ATOM 110 N LYS A 8 -2.615 -10.269 -16.009 1.00 2.33 N ATOM 111 CA LYS A 8 -3.017 -10.576 -17.371 1.00 13.33 C ATOM 112 C LYS A 8 -3.804 -9.395 -17.944 1.00 32.33 C ATOM 113 O LYS A 8 -3.260 -8.588 -18.695 1.00 4.20 O ATOM 114 CB LYS A 8 -3.777 -11.903 -17.419 1.00 15.34 C ATOM 115 CG LYS A 8 -4.748 -12.021 -16.242 1.00 33.11 C ATOM 116 CD LYS A 8 -4.555 -13.347 -15.503 1.00 74.03 C ATOM 117 CE LYS A 8 -4.646 -13.149 -13.989 1.00 31.22 C ATOM 118 NZ LYS A 8 -3.445 -13.700 -13.321 1.00 54.14 N ATOM 0 H LYS A 8 -2.853 -9.328 -15.696 1.00 2.33 H new ATOM 0 HA LYS A 8 -2.141 -10.714 -18.005 1.00 13.33 H new ATOM 0 HB2 LYS A 8 -4.326 -11.978 -18.357 1.00 15.34 H new ATOM 0 HB3 LYS A 8 -3.070 -12.732 -17.397 1.00 15.34 H new ATOM 0 HG2 LYS A 8 -4.593 -11.191 -15.553 1.00 33.11 H new ATOM 0 HG3 LYS A 8 -5.774 -11.948 -16.603 1.00 33.11 H new ATOM 0 HD2 LYS A 8 -5.312 -14.061 -15.826 1.00 74.03 H new ATOM 0 HD3 LYS A 8 -3.585 -13.773 -15.760 1.00 74.03 H new ATOM 0 HE2 LYS A 8 -4.742 -12.088 -13.760 1.00 31.22 H new ATOM 0 HE3 LYS A 8 -5.540 -13.640 -13.605 1.00 31.22 H new ATOM 0 HZ1 LYS A 8 -3.386 -13.329 -12.351 1.00 54.14 H new ATOM 0 HZ2 LYS A 8 -3.510 -14.738 -13.291 1.00 54.14 H new ATOM 0 HZ3 LYS A 8 -2.595 -13.421 -13.851 1.00 54.14 H new ATOM 132 N TYR A 9 -5.073 -9.332 -17.567 1.00 61.41 N ATOM 133 CA TYR A 9 -5.940 -8.264 -18.034 1.00 71.21 C ATOM 134 C TYR A 9 -5.212 -6.919 -18.015 1.00 0.44 C ATOM 135 O TYR A 9 -5.553 -6.013 -18.774 1.00 32.11 O ATOM 136 CB TYR A 9 -7.111 -8.211 -17.051 1.00 21.23 C ATOM 137 CG TYR A 9 -6.749 -7.629 -15.683 1.00 40.41 C ATOM 138 CD1 TYR A 9 -5.663 -8.121 -14.989 1.00 22.44 C ATOM 139 CD2 TYR A 9 -7.508 -6.610 -15.144 1.00 35.31 C ATOM 140 CE1 TYR A 9 -5.322 -7.573 -13.701 1.00 71.14 C ATOM 141 CE2 TYR A 9 -7.168 -6.062 -13.857 1.00 2.13 C ATOM 142 CZ TYR A 9 -6.091 -6.570 -13.199 1.00 74.40 C ATOM 143 OH TYR A 9 -5.770 -6.052 -11.983 1.00 64.54 O ATOM 0 H TYR A 9 -5.521 -10.003 -16.943 1.00 61.41 H new ATOM 0 HA TYR A 9 -6.262 -8.452 -19.058 1.00 71.21 H new ATOM 0 HB2 TYR A 9 -7.912 -7.615 -17.488 1.00 21.23 H new ATOM 0 HB3 TYR A 9 -7.503 -9.219 -16.914 1.00 21.23 H new ATOM 0 HD1 TYR A 9 -5.068 -8.917 -15.411 1.00 22.44 H new ATOM 0 HD2 TYR A 9 -8.357 -6.224 -15.688 1.00 35.31 H new ATOM 0 HE1 TYR A 9 -4.475 -7.950 -13.147 1.00 71.14 H new ATOM 0 HE2 TYR A 9 -7.755 -5.266 -13.424 1.00 2.13 H new ATOM 0 HH TYR A 9 -5.052 -6.584 -11.580 1.00 64.54 H new ATOM 153 N TYR A 10 -4.222 -6.830 -17.138 1.00 73.22 N ATOM 154 CA TYR A 10 -3.443 -5.610 -17.010 1.00 31.52 C ATOM 155 C TYR A 10 -1.972 -5.926 -16.734 1.00 23.32 C ATOM 156 O TYR A 10 -1.202 -5.041 -16.365 1.00 2.05 O ATOM 157 CB TYR A 10 -4.026 -4.862 -15.809 1.00 63.31 C ATOM 158 CG TYR A 10 -3.294 -5.133 -14.493 1.00 11.51 C ATOM 159 CD1 TYR A 10 -2.781 -6.387 -14.234 1.00 22.34 C ATOM 160 CD2 TYR A 10 -3.147 -4.122 -13.565 1.00 13.31 C ATOM 161 CE1 TYR A 10 -2.092 -6.642 -12.995 1.00 12.42 C ATOM 162 CE2 TYR A 10 -2.459 -4.376 -12.326 1.00 63.00 C ATOM 163 CZ TYR A 10 -1.965 -5.623 -12.102 1.00 71.41 C ATOM 164 OH TYR A 10 -1.315 -5.864 -10.932 1.00 42.41 O ATOM 0 H TYR A 10 -3.942 -7.583 -16.509 1.00 73.22 H new ATOM 0 HA TYR A 10 -3.490 -5.026 -17.929 1.00 31.52 H new ATOM 0 HB2 TYR A 10 -4.001 -3.792 -16.013 1.00 63.31 H new ATOM 0 HB3 TYR A 10 -5.074 -5.140 -15.694 1.00 63.31 H new ATOM 0 HD1 TYR A 10 -2.896 -7.178 -14.960 1.00 22.34 H new ATOM 0 HD2 TYR A 10 -3.548 -3.140 -13.768 1.00 13.31 H new ATOM 0 HE1 TYR A 10 -1.686 -7.619 -12.780 1.00 12.42 H new ATOM 0 HE2 TYR A 10 -2.338 -3.594 -11.591 1.00 63.00 H new ATOM 0 HH TYR A 10 -1.299 -5.046 -10.392 1.00 42.41 H new ATOM 174 N CYS A 11 -1.625 -7.191 -16.924 1.00 13.05 N ATOM 175 CA CYS A 11 -0.260 -7.635 -16.700 1.00 1.34 C ATOM 176 C CYS A 11 0.688 -6.555 -17.226 1.00 23.43 C ATOM 177 O CYS A 11 0.477 -6.013 -18.310 1.00 22.35 O ATOM 178 CB CYS A 11 0.007 -8.994 -17.349 1.00 34.33 C ATOM 179 SG CYS A 11 1.727 -9.249 -17.917 1.00 63.13 S ATOM 0 H CYS A 11 -2.266 -7.923 -17.231 1.00 13.05 H new ATOM 0 HA CYS A 11 -0.092 -7.777 -15.633 1.00 1.34 H new ATOM 0 HB2 CYS A 11 -0.245 -9.778 -16.634 1.00 34.33 H new ATOM 0 HB3 CYS A 11 -0.663 -9.112 -18.201 1.00 34.33 H new ATOM 184 N ARG A 12 1.713 -6.276 -16.434 1.00 12.54 N ATOM 185 CA ARG A 12 2.694 -5.271 -16.806 1.00 1.40 C ATOM 186 C ARG A 12 2.200 -3.876 -16.416 1.00 22.24 C ATOM 187 O ARG A 12 2.492 -2.896 -17.100 1.00 33.51 O ATOM 188 CB ARG A 12 2.972 -5.303 -18.310 1.00 60.21 C ATOM 189 CG ARG A 12 4.415 -4.892 -18.610 1.00 60.10 C ATOM 190 CD ARG A 12 4.978 -5.688 -19.790 1.00 12.44 C ATOM 191 NE ARG A 12 6.425 -5.927 -19.594 1.00 42.22 N ATOM 192 CZ ARG A 12 7.178 -6.681 -20.406 1.00 62.21 C ATOM 193 NH1 ARG A 12 6.626 -7.274 -21.473 1.00 71.13 N ATOM 194 NH2 ARG A 12 8.484 -6.843 -20.151 1.00 11.30 N ATOM 0 H ARG A 12 1.885 -6.728 -15.536 1.00 12.54 H new ATOM 0 HA ARG A 12 3.617 -5.496 -16.272 1.00 1.40 H new ATOM 0 HB2 ARG A 12 2.788 -6.306 -18.696 1.00 60.21 H new ATOM 0 HB3 ARG A 12 2.284 -4.632 -18.825 1.00 60.21 H new ATOM 0 HG2 ARG A 12 4.454 -3.826 -18.834 1.00 60.10 H new ATOM 0 HG3 ARG A 12 5.034 -5.055 -17.728 1.00 60.10 H new ATOM 0 HD2 ARG A 12 4.453 -6.639 -19.882 1.00 12.44 H new ATOM 0 HD3 ARG A 12 4.814 -5.142 -20.719 1.00 12.44 H new ATOM 0 HE ARG A 12 6.877 -5.491 -18.791 1.00 42.22 H new ATOM 0 HH11 ARG A 12 5.632 -7.151 -21.667 1.00 71.13 H new ATOM 0 HH12 ARG A 12 7.200 -7.848 -22.091 1.00 71.13 H new ATOM 0 HH21 ARG A 12 8.905 -6.392 -19.339 1.00 11.30 H new ATOM 0 HH22 ARG A 12 9.057 -7.417 -20.769 1.00 11.30 H new ATOM 208 N VAL A 13 1.461 -3.831 -15.317 1.00 71.10 N ATOM 209 CA VAL A 13 0.924 -2.573 -14.827 1.00 51.14 C ATOM 210 C VAL A 13 0.124 -1.897 -15.942 1.00 52.55 C ATOM 211 O VAL A 13 0.160 -2.335 -17.091 1.00 42.02 O ATOM 212 CB VAL A 13 2.055 -1.696 -14.287 1.00 2.10 C ATOM 213 CG1 VAL A 13 1.516 -0.640 -13.320 1.00 41.44 C ATOM 214 CG2 VAL A 13 3.138 -2.547 -13.621 1.00 22.00 C ATOM 0 H VAL A 13 1.222 -4.646 -14.752 1.00 71.10 H new ATOM 0 HA VAL A 13 0.241 -2.747 -13.996 1.00 51.14 H new ATOM 0 HB VAL A 13 2.509 -1.177 -15.131 1.00 2.10 H new ATOM 0 HG11 VAL A 13 2.341 -0.030 -12.951 1.00 41.44 H new ATOM 0 HG12 VAL A 13 0.798 -0.004 -13.839 1.00 41.44 H new ATOM 0 HG13 VAL A 13 1.025 -1.132 -12.481 1.00 41.44 H new ATOM 0 HG21 VAL A 13 3.930 -1.899 -13.246 1.00 22.00 H new ATOM 0 HG22 VAL A 13 2.703 -3.106 -12.792 1.00 22.00 H new ATOM 0 HG23 VAL A 13 3.553 -3.243 -14.350 1.00 22.00 H new ATOM 224 N ARG A 14 -0.580 -0.840 -15.565 1.00 11.44 N ATOM 225 CA ARG A 14 -1.388 -0.098 -16.518 1.00 62.44 C ATOM 226 C ARG A 14 -0.507 0.465 -17.635 1.00 60.45 C ATOM 227 O ARG A 14 0.714 0.519 -17.500 1.00 4.21 O ATOM 228 CB ARG A 14 -2.130 1.052 -15.835 1.00 32.30 C ATOM 229 CG ARG A 14 -1.147 2.053 -15.225 1.00 53.10 C ATOM 230 CD ARG A 14 -1.695 2.633 -13.919 1.00 63.12 C ATOM 231 NE ARG A 14 -1.562 4.107 -13.925 1.00 24.21 N ATOM 232 CZ ARG A 14 -1.610 4.870 -12.824 1.00 65.42 C ATOM 233 NH1 ARG A 14 -1.788 4.303 -11.623 1.00 64.43 N ATOM 234 NH2 ARG A 14 -1.479 6.200 -12.925 1.00 33.45 N ATOM 0 H ARG A 14 -0.608 -0.479 -14.611 1.00 11.44 H new ATOM 0 HA ARG A 14 -2.120 -0.787 -16.939 1.00 62.44 H new ATOM 0 HB2 ARG A 14 -2.768 1.559 -16.559 1.00 32.30 H new ATOM 0 HB3 ARG A 14 -2.783 0.657 -15.056 1.00 32.30 H new ATOM 0 HG2 ARG A 14 -0.192 1.562 -15.037 1.00 53.10 H new ATOM 0 HG3 ARG A 14 -0.957 2.859 -15.934 1.00 53.10 H new ATOM 0 HD2 ARG A 14 -2.742 2.355 -13.799 1.00 63.12 H new ATOM 0 HD3 ARG A 14 -1.154 2.214 -13.070 1.00 63.12 H new ATOM 0 HE ARG A 14 -1.425 4.571 -14.823 1.00 24.21 H new ATOM 0 HH11 ARG A 14 -1.887 3.291 -11.547 1.00 64.43 H new ATOM 0 HH12 ARG A 14 -1.824 4.884 -10.785 1.00 64.43 H new ATOM 0 HH21 ARG A 14 -1.343 6.631 -13.839 1.00 33.45 H new ATOM 0 HH22 ARG A 14 -1.515 6.781 -12.088 1.00 33.45 H new ATOM 248 N GLY A 15 -1.161 0.869 -18.714 1.00 51.23 N ATOM 249 CA GLY A 15 -0.453 1.426 -19.854 1.00 44.12 C ATOM 250 C GLY A 15 0.659 0.485 -20.322 1.00 24.12 C ATOM 251 O GLY A 15 1.704 0.385 -19.680 1.00 11.01 O ATOM 0 H GLY A 15 -2.174 0.822 -18.823 1.00 51.23 H new ATOM 0 HA2 GLY A 15 -1.153 1.602 -20.671 1.00 44.12 H new ATOM 0 HA3 GLY A 15 -0.027 2.393 -19.585 1.00 44.12 H new ATOM 255 N ALA A 16 0.397 -0.181 -21.436 1.00 71.55 N ATOM 256 CA ALA A 16 1.362 -1.111 -21.998 1.00 25.24 C ATOM 257 C ALA A 16 1.219 -2.468 -21.305 1.00 64.03 C ATOM 258 O ALA A 16 2.177 -3.237 -21.235 1.00 33.10 O ATOM 259 CB ALA A 16 2.771 -0.531 -21.857 1.00 42.24 C ATOM 0 H ALA A 16 -0.471 -0.095 -21.966 1.00 71.55 H new ATOM 0 HA ALA A 16 1.176 -1.262 -23.061 1.00 25.24 H new ATOM 0 HB1 ALA A 16 3.495 -1.228 -22.278 1.00 42.24 H new ATOM 0 HB2 ALA A 16 2.829 0.418 -22.390 1.00 42.24 H new ATOM 0 HB3 ALA A 16 2.994 -0.369 -20.802 1.00 42.24 H new ATOM 265 N ILE A 17 0.016 -2.721 -20.811 1.00 41.55 N ATOM 266 CA ILE A 17 -0.265 -3.971 -20.127 1.00 63.22 C ATOM 267 C ILE A 17 -0.021 -5.138 -21.086 1.00 61.22 C ATOM 268 O ILE A 17 0.088 -6.286 -20.658 1.00 31.02 O ATOM 269 CB ILE A 17 -1.673 -3.950 -19.529 1.00 60.44 C ATOM 270 CG1 ILE A 17 -2.724 -4.281 -20.591 1.00 12.31 C ATOM 271 CG2 ILE A 17 -1.956 -2.615 -18.839 1.00 3.32 C ATOM 272 CD1 ILE A 17 -2.731 -3.229 -21.702 1.00 2.20 C ATOM 0 H ILE A 17 -0.776 -2.081 -20.871 1.00 41.55 H new ATOM 0 HA ILE A 17 0.412 -4.104 -19.283 1.00 63.22 H new ATOM 0 HB ILE A 17 -1.731 -4.725 -18.765 1.00 60.44 H new ATOM 0 HG12 ILE A 17 -2.519 -5.263 -21.017 1.00 12.31 H new ATOM 0 HG13 ILE A 17 -3.710 -4.333 -20.128 1.00 12.31 H new ATOM 0 HG21 ILE A 17 -2.963 -2.627 -18.423 1.00 3.32 H new ATOM 0 HG22 ILE A 17 -1.234 -2.459 -18.037 1.00 3.32 H new ATOM 0 HG23 ILE A 17 -1.873 -1.806 -19.564 1.00 3.32 H new ATOM 0 HD11 ILE A 17 -3.487 -3.488 -22.444 1.00 2.20 H new ATOM 0 HD12 ILE A 17 -2.960 -2.252 -21.276 1.00 2.20 H new ATOM 0 HD13 ILE A 17 -1.751 -3.197 -22.178 1.00 2.20 H new ATOM 284 N CYS A 18 0.058 -4.804 -22.366 1.00 32.21 N ATOM 285 CA CYS A 18 0.287 -5.810 -23.389 1.00 72.12 C ATOM 286 C CYS A 18 0.964 -5.135 -24.583 1.00 51.15 C ATOM 287 O CYS A 18 1.003 -3.908 -24.668 1.00 20.44 O ATOM 288 CB CYS A 18 -1.011 -6.513 -23.791 1.00 71.34 C ATOM 289 SG CYS A 18 -2.482 -5.427 -23.865 1.00 2.32 S ATOM 0 H CYS A 18 -0.033 -3.851 -22.718 1.00 32.21 H new ATOM 0 HA CYS A 18 0.939 -6.590 -22.996 1.00 72.12 H new ATOM 0 HB2 CYS A 18 -0.869 -6.976 -24.768 1.00 71.34 H new ATOM 0 HB3 CYS A 18 -1.206 -7.318 -23.082 1.00 71.34 H new ATOM 294 N HIS A 19 1.480 -5.965 -25.477 1.00 65.33 N ATOM 295 CA HIS A 19 2.154 -5.464 -26.663 1.00 40.22 C ATOM 296 C HIS A 19 1.310 -4.361 -27.305 1.00 72.12 C ATOM 297 O HIS A 19 0.090 -4.487 -27.405 1.00 44.45 O ATOM 298 CB HIS A 19 2.473 -6.606 -27.630 1.00 40.54 C ATOM 299 CG HIS A 19 3.192 -6.166 -28.884 1.00 15.12 C ATOM 300 ND1 HIS A 19 2.751 -5.116 -29.671 1.00 65.21 N ATOM 301 CD2 HIS A 19 4.323 -6.644 -29.476 1.00 43.34 C ATOM 302 CE1 HIS A 19 3.588 -4.978 -30.689 1.00 74.15 C ATOM 303 NE2 HIS A 19 4.561 -5.926 -30.567 1.00 72.03 N ATOM 0 H HIS A 19 1.445 -6.982 -25.404 1.00 65.33 H new ATOM 0 HA HIS A 19 3.112 -5.025 -26.384 1.00 40.22 H new ATOM 0 HB2 HIS A 19 3.084 -7.346 -27.113 1.00 40.54 H new ATOM 0 HB3 HIS A 19 1.543 -7.101 -27.911 1.00 40.54 H new ATOM 0 HD1 HIS A 19 1.923 -4.546 -29.497 1.00 65.21 H new ATOM 0 HD2 HIS A 19 4.924 -7.467 -29.118 1.00 43.34 H new ATOM 0 HE1 HIS A 19 3.513 -4.244 -31.477 1.00 74.15 H new ATOM 312 N PRO A 20 2.011 -3.277 -27.735 1.00 35.54 N ATOM 313 CA PRO A 20 1.339 -2.153 -28.364 1.00 71.42 C ATOM 314 C PRO A 20 0.923 -2.495 -29.796 1.00 60.34 C ATOM 315 O PRO A 20 1.655 -3.176 -30.513 1.00 50.25 O ATOM 316 CB PRO A 20 2.336 -1.009 -28.292 1.00 43.35 C ATOM 317 CG PRO A 20 3.692 -1.652 -28.049 1.00 11.33 C ATOM 318 CD PRO A 20 3.455 -3.094 -27.632 1.00 64.35 C ATOM 0 HA PRO A 20 0.409 -1.885 -27.863 1.00 71.42 H new ATOM 0 HB2 PRO A 20 2.337 -0.433 -29.217 1.00 43.35 H new ATOM 0 HB3 PRO A 20 2.081 -0.319 -27.488 1.00 43.35 H new ATOM 0 HG2 PRO A 20 4.301 -1.611 -28.952 1.00 11.33 H new ATOM 0 HG3 PRO A 20 4.236 -1.114 -27.272 1.00 11.33 H new ATOM 0 HD2 PRO A 20 3.989 -3.787 -28.282 1.00 64.35 H new ATOM 0 HD3 PRO A 20 3.806 -3.275 -26.616 1.00 64.35 H new ATOM 326 N VAL A 21 -0.251 -2.007 -30.170 1.00 64.33 N ATOM 327 CA VAL A 21 -0.773 -2.252 -31.504 1.00 64.40 C ATOM 328 C VAL A 21 -1.362 -3.663 -31.565 1.00 62.10 C ATOM 329 O VAL A 21 -2.528 -3.838 -31.916 1.00 23.00 O ATOM 330 CB VAL A 21 0.323 -2.016 -32.546 1.00 74.41 C ATOM 331 CG1 VAL A 21 -0.280 -1.814 -33.938 1.00 4.31 C ATOM 332 CG2 VAL A 21 1.207 -0.831 -32.153 1.00 71.32 C ATOM 0 H VAL A 21 -0.855 -1.443 -29.572 1.00 64.33 H new ATOM 0 HA VAL A 21 -1.578 -1.554 -31.734 1.00 64.40 H new ATOM 0 HB VAL A 21 0.952 -2.905 -32.579 1.00 74.41 H new ATOM 0 HG11 VAL A 21 0.519 -1.648 -34.660 1.00 4.31 H new ATOM 0 HG12 VAL A 21 -0.847 -2.701 -34.221 1.00 4.31 H new ATOM 0 HG13 VAL A 21 -0.943 -0.949 -33.925 1.00 4.31 H new ATOM 0 HG21 VAL A 21 1.977 -0.685 -32.910 1.00 71.32 H new ATOM 0 HG22 VAL A 21 0.597 0.069 -32.078 1.00 71.32 H new ATOM 0 HG23 VAL A 21 1.678 -1.032 -31.190 1.00 71.32 H new ATOM 342 N PHE A 22 -0.529 -4.633 -31.218 1.00 20.31 N ATOM 343 CA PHE A 22 -0.953 -6.023 -31.229 1.00 22.12 C ATOM 344 C PHE A 22 0.024 -6.901 -30.444 1.00 4.40 C ATOM 345 O PHE A 22 0.743 -6.411 -29.574 1.00 43.34 O ATOM 346 CB PHE A 22 -0.965 -6.475 -32.690 1.00 72.43 C ATOM 347 CG PHE A 22 0.383 -6.997 -33.192 1.00 1.42 C ATOM 348 CD1 PHE A 22 1.538 -6.524 -32.652 1.00 4.22 C ATOM 349 CD2 PHE A 22 0.426 -7.933 -34.177 1.00 44.44 C ATOM 350 CE1 PHE A 22 2.790 -7.007 -33.117 1.00 73.42 C ATOM 351 CE2 PHE A 22 1.678 -8.416 -34.643 1.00 32.31 C ATOM 352 CZ PHE A 22 2.833 -7.943 -34.103 1.00 20.41 C ATOM 0 H PHE A 22 0.437 -4.484 -30.927 1.00 20.31 H new ATOM 0 HA PHE A 22 -1.935 -6.116 -30.766 1.00 22.12 H new ATOM 0 HB2 PHE A 22 -1.714 -7.258 -32.811 1.00 72.43 H new ATOM 0 HB3 PHE A 22 -1.275 -5.638 -33.316 1.00 72.43 H new ATOM 0 HD1 PHE A 22 1.503 -5.781 -31.869 1.00 4.22 H new ATOM 0 HD2 PHE A 22 -0.491 -8.309 -34.605 1.00 44.44 H new ATOM 0 HE1 PHE A 22 3.707 -6.631 -32.688 1.00 73.42 H new ATOM 0 HE2 PHE A 22 1.713 -9.159 -35.426 1.00 32.31 H new ATOM 0 HZ PHE A 22 3.785 -8.311 -34.457 1.00 20.41 H new ATOM 362 N CYS A 23 0.019 -8.182 -30.779 1.00 64.31 N ATOM 363 CA CYS A 23 0.896 -9.133 -30.117 1.00 5.44 C ATOM 364 C CYS A 23 1.336 -10.178 -31.144 1.00 35.02 C ATOM 365 O CYS A 23 0.503 -10.758 -31.840 1.00 2.44 O ATOM 366 CB CYS A 23 0.222 -9.774 -28.902 1.00 54.14 C ATOM 367 SG CYS A 23 1.128 -9.573 -27.325 1.00 50.34 S ATOM 0 H CYS A 23 -0.579 -8.584 -31.501 1.00 64.31 H new ATOM 0 HA CYS A 23 1.773 -8.614 -29.731 1.00 5.44 H new ATOM 0 HB2 CYS A 23 -0.774 -9.346 -28.789 1.00 54.14 H new ATOM 0 HB3 CYS A 23 0.092 -10.839 -29.096 1.00 54.14 H new ATOM 372 N PRO A 24 2.677 -10.393 -31.208 1.00 11.21 N ATOM 373 CA PRO A 24 3.237 -11.358 -32.138 1.00 74.25 C ATOM 374 C PRO A 24 2.996 -12.790 -31.655 1.00 14.44 C ATOM 375 O PRO A 24 2.042 -13.049 -30.923 1.00 15.01 O ATOM 376 CB PRO A 24 4.712 -11.004 -32.233 1.00 54.34 C ATOM 377 CG PRO A 24 5.016 -10.157 -31.009 1.00 4.35 C ATOM 378 CD PRO A 24 3.693 -9.725 -30.399 1.00 54.24 C ATOM 0 HA PRO A 24 2.767 -11.316 -33.121 1.00 74.25 H new ATOM 0 HB2 PRO A 24 5.329 -11.902 -32.250 1.00 54.34 H new ATOM 0 HB3 PRO A 24 4.924 -10.455 -33.150 1.00 54.34 H new ATOM 0 HG2 PRO A 24 5.601 -10.726 -30.287 1.00 4.35 H new ATOM 0 HG3 PRO A 24 5.611 -9.287 -31.286 1.00 4.35 H new ATOM 0 HD2 PRO A 24 3.624 -10.021 -29.352 1.00 54.24 H new ATOM 0 HD3 PRO A 24 3.576 -8.642 -30.432 1.00 54.24 H new ATOM 386 N ARG A 25 3.877 -13.681 -32.083 1.00 21.22 N ATOM 387 CA ARG A 25 3.772 -15.080 -31.702 1.00 43.33 C ATOM 388 C ARG A 25 5.138 -15.616 -31.269 1.00 1.43 C ATOM 389 O ARG A 25 6.171 -15.045 -31.615 1.00 3.44 O ATOM 390 CB ARG A 25 3.244 -15.928 -32.861 1.00 12.40 C ATOM 391 CG ARG A 25 1.745 -16.192 -32.708 1.00 34.14 C ATOM 392 CD ARG A 25 0.924 -15.170 -33.496 1.00 51.33 C ATOM 393 NE ARG A 25 0.669 -15.673 -34.865 1.00 12.44 N ATOM 394 CZ ARG A 25 -0.091 -16.740 -35.143 1.00 33.41 C ATOM 395 NH1 ARG A 25 -0.676 -17.424 -34.150 1.00 24.13 N ATOM 396 NH2 ARG A 25 -0.267 -17.125 -36.415 1.00 13.53 N ATOM 0 H ARG A 25 4.667 -13.462 -32.690 1.00 21.22 H new ATOM 0 HA ARG A 25 3.071 -15.145 -30.870 1.00 43.33 H new ATOM 0 HB2 ARG A 25 3.433 -15.417 -33.805 1.00 12.40 H new ATOM 0 HB3 ARG A 25 3.782 -16.875 -32.898 1.00 12.40 H new ATOM 0 HG2 ARG A 25 1.512 -17.198 -33.057 1.00 34.14 H new ATOM 0 HG3 ARG A 25 1.470 -16.149 -31.654 1.00 34.14 H new ATOM 0 HD2 ARG A 25 -0.021 -14.981 -32.987 1.00 51.33 H new ATOM 0 HD3 ARG A 25 1.457 -14.220 -33.542 1.00 51.33 H new ATOM 0 HE ARG A 25 1.099 -15.176 -35.645 1.00 12.44 H new ATOM 0 HH11 ARG A 25 -0.542 -17.132 -33.182 1.00 24.13 H new ATOM 0 HH12 ARG A 25 -1.255 -18.237 -34.362 1.00 24.13 H new ATOM 0 HH21 ARG A 25 0.178 -16.605 -37.171 1.00 13.53 H new ATOM 0 HH22 ARG A 25 -0.846 -17.938 -36.626 1.00 13.53 H new ATOM 410 N ARG A 26 5.099 -16.706 -30.518 1.00 30.43 N ATOM 411 CA ARG A 26 6.321 -17.326 -30.033 1.00 51.32 C ATOM 412 C ARG A 26 6.960 -16.460 -28.946 1.00 12.15 C ATOM 413 O ARG A 26 7.897 -16.890 -28.275 1.00 60.32 O ATOM 414 CB ARG A 26 7.325 -17.527 -31.170 1.00 74.03 C ATOM 415 CG ARG A 26 7.610 -19.014 -31.393 1.00 4.45 C ATOM 416 CD ARG A 26 6.504 -19.666 -32.224 1.00 22.31 C ATOM 417 NE ARG A 26 6.574 -19.189 -33.623 1.00 63.31 N ATOM 418 CZ ARG A 26 7.405 -19.691 -34.547 1.00 70.01 C ATOM 419 NH1 ARG A 26 8.241 -20.688 -34.226 1.00 11.20 N ATOM 420 NH2 ARG A 26 7.400 -19.196 -35.792 1.00 53.04 N ATOM 0 H ARG A 26 4.240 -17.177 -30.233 1.00 30.43 H new ATOM 0 HA ARG A 26 6.057 -18.299 -29.619 1.00 51.32 H new ATOM 0 HB2 ARG A 26 6.934 -17.086 -32.087 1.00 74.03 H new ATOM 0 HB3 ARG A 26 8.254 -17.006 -30.936 1.00 74.03 H new ATOM 0 HG2 ARG A 26 8.568 -19.132 -31.900 1.00 4.45 H new ATOM 0 HG3 ARG A 26 7.693 -19.520 -30.431 1.00 4.45 H new ATOM 0 HD2 ARG A 26 6.608 -20.751 -32.195 1.00 22.31 H new ATOM 0 HD3 ARG A 26 5.529 -19.428 -31.798 1.00 22.31 H new ATOM 0 HE ARG A 26 5.951 -18.431 -33.902 1.00 63.31 H new ATOM 0 HH11 ARG A 26 8.245 -21.065 -33.278 1.00 11.20 H new ATOM 0 HH12 ARG A 26 8.873 -21.070 -34.929 1.00 11.20 H new ATOM 0 HH21 ARG A 26 6.764 -18.437 -36.037 1.00 53.04 H new ATOM 0 HH22 ARG A 26 8.032 -19.578 -36.495 1.00 53.04 H new ATOM 434 N TYR A 27 6.427 -15.255 -28.804 1.00 61.01 N ATOM 435 CA TYR A 27 6.934 -14.325 -27.809 1.00 55.12 C ATOM 436 C TYR A 27 7.090 -15.008 -26.449 1.00 62.32 C ATOM 437 O TYR A 27 8.080 -15.697 -26.207 1.00 70.41 O ATOM 438 CB TYR A 27 5.883 -13.219 -27.693 1.00 0.23 C ATOM 439 CG TYR A 27 4.444 -13.705 -27.878 1.00 43.00 C ATOM 440 CD1 TYR A 27 4.115 -15.013 -27.585 1.00 53.32 C ATOM 441 CD2 TYR A 27 3.476 -12.836 -28.338 1.00 51.30 C ATOM 442 CE1 TYR A 27 2.761 -15.470 -27.760 1.00 35.43 C ATOM 443 CE2 TYR A 27 2.122 -13.293 -28.512 1.00 73.35 C ATOM 444 CZ TYR A 27 1.831 -14.588 -28.215 1.00 31.13 C ATOM 445 OH TYR A 27 0.552 -15.020 -28.379 1.00 70.35 O ATOM 0 H TYR A 27 5.649 -14.901 -29.361 1.00 61.01 H new ATOM 0 HA TYR A 27 7.912 -13.944 -28.102 1.00 55.12 H new ATOM 0 HB2 TYR A 27 5.973 -12.748 -26.714 1.00 0.23 H new ATOM 0 HB3 TYR A 27 6.095 -12.451 -28.437 1.00 0.23 H new ATOM 0 HD1 TYR A 27 4.873 -15.693 -27.225 1.00 53.32 H new ATOM 0 HD2 TYR A 27 3.734 -11.813 -28.568 1.00 51.30 H new ATOM 0 HE1 TYR A 27 2.490 -16.491 -27.535 1.00 35.43 H new ATOM 0 HE2 TYR A 27 1.355 -12.623 -28.870 1.00 73.35 H new ATOM 0 HH TYR A 27 -0.003 -14.282 -28.709 1.00 70.35 H new ATOM 455 N LYS A 28 6.099 -14.794 -25.597 1.00 53.41 N ATOM 456 CA LYS A 28 6.114 -15.380 -24.268 1.00 20.22 C ATOM 457 C LYS A 28 4.876 -14.917 -23.496 1.00 65.15 C ATOM 458 O LYS A 28 4.816 -13.777 -23.040 1.00 0.51 O ATOM 459 CB LYS A 28 7.433 -15.067 -23.559 1.00 43.11 C ATOM 460 CG LYS A 28 8.290 -16.326 -23.413 1.00 71.34 C ATOM 461 CD LYS A 28 9.780 -15.979 -23.418 1.00 61.55 C ATOM 462 CE LYS A 28 10.574 -16.985 -24.254 1.00 62.14 C ATOM 463 NZ LYS A 28 11.900 -17.233 -23.645 1.00 43.44 N ATOM 0 H LYS A 28 5.279 -14.222 -25.801 1.00 53.41 H new ATOM 0 HA LYS A 28 6.063 -16.467 -24.331 1.00 20.22 H new ATOM 0 HB2 LYS A 28 7.982 -14.312 -24.122 1.00 43.11 H new ATOM 0 HB3 LYS A 28 7.230 -14.645 -22.575 1.00 43.11 H new ATOM 0 HG2 LYS A 28 8.035 -16.838 -22.485 1.00 71.34 H new ATOM 0 HG3 LYS A 28 8.071 -17.016 -24.228 1.00 71.34 H new ATOM 0 HD2 LYS A 28 9.922 -14.975 -23.819 1.00 61.55 H new ATOM 0 HD3 LYS A 28 10.159 -15.971 -22.396 1.00 61.55 H new ATOM 0 HE2 LYS A 28 10.021 -17.921 -24.329 1.00 62.14 H new ATOM 0 HE3 LYS A 28 10.698 -16.606 -25.268 1.00 62.14 H new ATOM 0 HZ1 LYS A 28 12.426 -17.918 -24.225 1.00 43.44 H new ATOM 0 HZ2 LYS A 28 12.432 -16.341 -23.596 1.00 43.44 H new ATOM 0 HZ3 LYS A 28 11.775 -17.615 -22.686 1.00 43.44 H new ATOM 477 N GLN A 29 3.920 -15.826 -23.375 1.00 0.31 N ATOM 478 CA GLN A 29 2.687 -15.525 -22.667 1.00 5.24 C ATOM 479 C GLN A 29 2.990 -15.129 -21.220 1.00 34.32 C ATOM 480 O GLN A 29 3.504 -15.936 -20.447 1.00 5.32 O ATOM 481 CB GLN A 29 1.721 -16.709 -22.721 1.00 33.33 C ATOM 482 CG GLN A 29 0.396 -16.368 -22.035 1.00 42.12 C ATOM 483 CD GLN A 29 0.316 -17.009 -20.648 1.00 54.31 C ATOM 484 OE1 GLN A 29 1.188 -17.750 -20.227 1.00 30.40 O ATOM 485 NE2 GLN A 29 -0.777 -16.682 -19.964 1.00 11.01 N ATOM 0 H GLN A 29 3.974 -16.771 -23.755 1.00 0.31 H new ATOM 0 HA GLN A 29 2.203 -14.682 -23.160 1.00 5.24 H new ATOM 0 HB2 GLN A 29 1.537 -16.985 -23.759 1.00 33.33 H new ATOM 0 HB3 GLN A 29 2.173 -17.574 -22.236 1.00 33.33 H new ATOM 0 HG2 GLN A 29 0.296 -15.286 -21.946 1.00 42.12 H new ATOM 0 HG3 GLN A 29 -0.435 -16.715 -22.649 1.00 42.12 H new ATOM 0 HE21 GLN A 29 -1.468 -16.056 -20.376 1.00 11.01 H new ATOM 0 HE22 GLN A 29 -0.924 -17.058 -19.027 1.00 11.01 H new ATOM 494 N ILE A 30 2.657 -13.888 -20.897 1.00 75.13 N ATOM 495 CA ILE A 30 2.886 -13.376 -19.557 1.00 52.00 C ATOM 496 C ILE A 30 1.623 -12.667 -19.064 1.00 10.31 C ATOM 497 O ILE A 30 1.632 -12.038 -18.006 1.00 64.35 O ATOM 498 CB ILE A 30 4.137 -12.496 -19.526 1.00 61.05 C ATOM 499 CG1 ILE A 30 5.371 -13.282 -19.976 1.00 12.43 C ATOM 500 CG2 ILE A 30 4.330 -11.866 -18.146 1.00 3.52 C ATOM 501 CD1 ILE A 30 5.796 -14.292 -18.908 1.00 44.42 C ATOM 0 H ILE A 30 2.230 -13.222 -21.541 1.00 75.13 H new ATOM 0 HA ILE A 30 3.083 -14.195 -18.865 1.00 52.00 H new ATOM 0 HB ILE A 30 3.999 -11.680 -20.235 1.00 61.05 H new ATOM 0 HG12 ILE A 30 5.155 -13.803 -20.909 1.00 12.43 H new ATOM 0 HG13 ILE A 30 6.192 -12.594 -20.178 1.00 12.43 H new ATOM 0 HG21 ILE A 30 5.226 -11.246 -18.151 1.00 3.52 H new ATOM 0 HG22 ILE A 30 3.464 -11.250 -17.903 1.00 3.52 H new ATOM 0 HG23 ILE A 30 4.438 -12.652 -17.399 1.00 3.52 H new ATOM 0 HD11 ILE A 30 6.675 -14.837 -19.252 1.00 44.42 H new ATOM 0 HD12 ILE A 30 6.035 -13.766 -17.984 1.00 44.42 H new ATOM 0 HD13 ILE A 30 4.982 -14.994 -18.726 1.00 44.42 H new ATOM 513 N GLY A 31 0.566 -12.791 -19.853 1.00 64.14 N ATOM 514 CA GLY A 31 -0.702 -12.170 -19.510 1.00 44.24 C ATOM 515 C GLY A 31 -1.587 -12.011 -20.748 1.00 32.40 C ATOM 516 O GLY A 31 -1.182 -12.363 -21.855 1.00 30.32 O ATOM 0 H GLY A 31 0.562 -13.313 -20.729 1.00 64.14 H new ATOM 0 HA2 GLY A 31 -1.218 -12.776 -18.765 1.00 44.24 H new ATOM 0 HA3 GLY A 31 -0.523 -11.194 -19.059 1.00 44.24 H new ATOM 520 N THR A 32 -2.780 -11.482 -20.519 1.00 2.30 N ATOM 521 CA THR A 32 -3.726 -11.272 -21.602 1.00 32.54 C ATOM 522 C THR A 32 -4.659 -10.104 -21.276 1.00 45.24 C ATOM 523 O THR A 32 -5.294 -10.086 -20.223 1.00 70.44 O ATOM 524 CB THR A 32 -4.465 -12.590 -21.845 1.00 11.13 C ATOM 525 OG1 THR A 32 -4.421 -13.251 -20.583 1.00 13.40 O ATOM 526 CG2 THR A 32 -3.700 -13.526 -22.782 1.00 61.13 C ATOM 0 H THR A 32 -3.113 -11.193 -19.599 1.00 2.30 H new ATOM 0 HA THR A 32 -3.217 -10.993 -22.524 1.00 32.54 H new ATOM 0 HB THR A 32 -5.449 -12.382 -22.264 1.00 11.13 H new ATOM 0 HG1 THR A 32 -4.880 -14.115 -20.650 1.00 13.40 H new ATOM 0 HG21 THR A 32 -4.268 -14.446 -22.921 1.00 61.13 H new ATOM 0 HG22 THR A 32 -3.558 -13.039 -23.746 1.00 61.13 H new ATOM 0 HG23 THR A 32 -2.728 -13.761 -22.348 1.00 61.13 H new ATOM 534 N CYS A 33 -4.711 -9.156 -22.200 1.00 43.42 N ATOM 535 CA CYS A 33 -5.555 -7.986 -22.025 1.00 42.21 C ATOM 536 C CYS A 33 -6.649 -8.018 -23.094 1.00 62.51 C ATOM 537 O CYS A 33 -6.819 -7.057 -23.842 1.00 74.23 O ATOM 538 CB CYS A 33 -4.743 -6.690 -22.078 1.00 54.22 C ATOM 539 SG CYS A 33 -4.157 -6.220 -23.747 1.00 3.55 S ATOM 0 H CYS A 33 -4.182 -9.174 -23.072 1.00 43.42 H new ATOM 0 HA CYS A 33 -6.014 -8.010 -21.037 1.00 42.21 H new ATOM 0 HB2 CYS A 33 -5.353 -5.879 -21.681 1.00 54.22 H new ATOM 0 HB3 CYS A 33 -3.880 -6.791 -21.420 1.00 54.22 H new ATOM 544 N GLY A 34 -7.362 -9.135 -23.132 1.00 3.42 N ATOM 545 CA GLY A 34 -8.435 -9.305 -24.097 1.00 24.12 C ATOM 546 C GLY A 34 -7.883 -9.380 -25.522 1.00 53.42 C ATOM 547 O GLY A 34 -6.811 -8.848 -25.805 1.00 63.32 O ATOM 0 H GLY A 34 -7.217 -9.931 -22.510 1.00 3.42 H new ATOM 0 HA2 GLY A 34 -8.992 -10.214 -23.871 1.00 24.12 H new ATOM 0 HA3 GLY A 34 -9.136 -8.474 -24.018 1.00 24.12 H new ATOM 551 N LEU A 35 -8.642 -10.043 -26.382 1.00 31.20 N ATOM 552 CA LEU A 35 -8.243 -10.194 -27.771 1.00 21.10 C ATOM 553 C LEU A 35 -6.933 -10.981 -27.838 1.00 23.30 C ATOM 554 O LEU A 35 -6.011 -10.727 -27.064 1.00 33.01 O ATOM 555 CB LEU A 35 -8.177 -8.830 -28.461 1.00 3.14 C ATOM 556 CG LEU A 35 -9.419 -8.418 -29.252 1.00 54.43 C ATOM 557 CD1 LEU A 35 -10.577 -8.072 -28.314 1.00 75.21 C ATOM 558 CD2 LEU A 35 -9.101 -7.272 -30.215 1.00 61.24 C ATOM 0 H LEU A 35 -9.531 -10.482 -26.144 1.00 31.20 H new ATOM 0 HA LEU A 35 -8.989 -10.768 -28.321 1.00 21.10 H new ATOM 0 HB2 LEU A 35 -7.985 -8.071 -27.703 1.00 3.14 H new ATOM 0 HB3 LEU A 35 -7.323 -8.828 -29.138 1.00 3.14 H new ATOM 0 HG LEU A 35 -9.736 -9.268 -29.856 1.00 54.43 H new ATOM 0 HD11 LEU A 35 -11.448 -7.782 -28.902 1.00 75.21 H new ATOM 0 HD12 LEU A 35 -10.824 -8.941 -27.704 1.00 75.21 H new ATOM 0 HD13 LEU A 35 -10.286 -7.245 -27.666 1.00 75.21 H new ATOM 0 HD21 LEU A 35 -10.001 -6.998 -30.765 1.00 61.24 H new ATOM 0 HD22 LEU A 35 -8.745 -6.410 -29.650 1.00 61.24 H new ATOM 0 HD23 LEU A 35 -8.330 -7.590 -30.917 1.00 61.24 H new ATOM 570 N PRO A 36 -6.890 -11.946 -28.795 1.00 74.42 N ATOM 571 CA PRO A 36 -5.708 -12.772 -28.973 1.00 74.44 C ATOM 572 C PRO A 36 -4.591 -11.989 -29.665 1.00 41.20 C ATOM 573 O PRO A 36 -3.523 -12.534 -29.938 1.00 23.10 O ATOM 574 CB PRO A 36 -6.183 -13.969 -29.782 1.00 21.13 C ATOM 575 CG PRO A 36 -7.495 -13.546 -30.421 1.00 74.11 C ATOM 576 CD PRO A 36 -7.963 -12.276 -29.730 1.00 4.32 C ATOM 0 HA PRO A 36 -5.274 -13.094 -28.027 1.00 74.44 H new ATOM 0 HB2 PRO A 36 -5.450 -14.243 -30.540 1.00 21.13 H new ATOM 0 HB3 PRO A 36 -6.323 -14.841 -29.143 1.00 21.13 H new ATOM 0 HG2 PRO A 36 -7.361 -13.372 -31.489 1.00 74.11 H new ATOM 0 HG3 PRO A 36 -8.241 -14.334 -30.318 1.00 74.11 H new ATOM 0 HD2 PRO A 36 -8.125 -11.471 -30.447 1.00 4.32 H new ATOM 0 HD3 PRO A 36 -8.908 -12.433 -29.209 1.00 4.32 H new ATOM 584 N GLY A 37 -4.876 -10.722 -29.928 1.00 63.05 N ATOM 585 CA GLY A 37 -3.908 -9.858 -30.583 1.00 11.21 C ATOM 586 C GLY A 37 -3.323 -8.845 -29.597 1.00 4.21 C ATOM 587 O GLY A 37 -2.468 -8.039 -29.963 1.00 75.02 O ATOM 0 H GLY A 37 -5.763 -10.273 -29.700 1.00 63.05 H new ATOM 0 HA2 GLY A 37 -3.106 -10.461 -31.009 1.00 11.21 H new ATOM 0 HA3 GLY A 37 -4.385 -9.332 -31.410 1.00 11.21 H new ATOM 591 N THR A 38 -3.805 -8.919 -28.365 1.00 54.23 N ATOM 592 CA THR A 38 -3.341 -8.018 -27.324 1.00 24.31 C ATOM 593 C THR A 38 -3.129 -8.781 -26.015 1.00 22.22 C ATOM 594 O THR A 38 -4.012 -8.811 -25.159 1.00 53.25 O ATOM 595 CB THR A 38 -4.349 -6.874 -27.204 1.00 42.20 C ATOM 596 OG1 THR A 38 -4.802 -6.669 -28.539 1.00 42.24 O ATOM 597 CG2 THR A 38 -3.686 -5.547 -26.828 1.00 14.05 C ATOM 0 H THR A 38 -4.513 -9.589 -28.064 1.00 54.23 H new ATOM 0 HA THR A 38 -2.371 -7.590 -27.575 1.00 24.31 H new ATOM 0 HB THR A 38 -5.100 -7.129 -26.457 1.00 42.20 H new ATOM 0 HG1 THR A 38 -5.461 -5.944 -28.553 1.00 42.24 H new ATOM 0 HG21 THR A 38 -4.445 -4.768 -26.756 1.00 14.05 H new ATOM 0 HG22 THR A 38 -3.181 -5.652 -25.868 1.00 14.05 H new ATOM 0 HG23 THR A 38 -2.958 -5.274 -27.592 1.00 14.05 H new ATOM 605 N LYS A 39 -1.952 -9.379 -25.900 1.00 33.45 N ATOM 606 CA LYS A 39 -1.613 -10.140 -24.709 1.00 71.40 C ATOM 607 C LYS A 39 -0.291 -9.623 -24.138 1.00 34.12 C ATOM 608 O LYS A 39 0.370 -8.788 -24.752 1.00 50.34 O ATOM 609 CB LYS A 39 -1.606 -11.639 -25.015 1.00 70.43 C ATOM 610 CG LYS A 39 -0.755 -11.943 -26.250 1.00 53.34 C ATOM 611 CD LYS A 39 0.687 -12.268 -25.856 1.00 72.04 C ATOM 612 CE LYS A 39 0.833 -13.745 -25.483 1.00 45.45 C ATOM 613 NZ LYS A 39 0.118 -14.034 -24.221 1.00 13.33 N ATOM 0 H LYS A 39 -1.222 -9.352 -26.611 1.00 33.45 H new ATOM 0 HA LYS A 39 -2.371 -9.999 -23.938 1.00 71.40 H new ATOM 0 HB2 LYS A 39 -1.217 -12.187 -24.157 1.00 70.43 H new ATOM 0 HB3 LYS A 39 -2.627 -11.985 -25.178 1.00 70.43 H new ATOM 0 HG2 LYS A 39 -1.185 -12.784 -26.794 1.00 53.34 H new ATOM 0 HG3 LYS A 39 -0.767 -11.087 -26.924 1.00 53.34 H new ATOM 0 HD2 LYS A 39 1.356 -12.030 -26.683 1.00 72.04 H new ATOM 0 HD3 LYS A 39 0.987 -11.645 -25.013 1.00 72.04 H new ATOM 0 HE2 LYS A 39 0.436 -14.369 -26.284 1.00 45.45 H new ATOM 0 HE3 LYS A 39 1.888 -13.996 -25.376 1.00 45.45 H new ATOM 0 HZ1 LYS A 39 0.311 -15.013 -23.929 1.00 13.33 H new ATOM 0 HZ2 LYS A 39 0.444 -13.381 -23.480 1.00 13.33 H new ATOM 0 HZ3 LYS A 39 -0.905 -13.911 -24.365 1.00 13.33 H new ATOM 627 N CYS A 40 0.054 -10.141 -22.968 1.00 61.24 N ATOM 628 CA CYS A 40 1.285 -9.742 -22.307 1.00 60.23 C ATOM 629 C CYS A 40 2.425 -10.606 -22.852 1.00 15.31 C ATOM 630 O CYS A 40 2.784 -11.617 -22.251 1.00 35.12 O ATOM 631 CB CYS A 40 1.169 -9.845 -20.785 1.00 55.42 C ATOM 632 SG CYS A 40 1.768 -8.378 -19.869 1.00 65.42 S ATOM 0 H CYS A 40 -0.497 -10.833 -22.461 1.00 61.24 H new ATOM 0 HA CYS A 40 1.491 -8.693 -22.520 1.00 60.23 H new ATOM 0 HB2 CYS A 40 0.124 -10.017 -20.525 1.00 55.42 H new ATOM 0 HB3 CYS A 40 1.729 -10.718 -20.450 1.00 55.42 H new ATOM 637 N CYS A 41 2.962 -10.175 -23.984 1.00 34.20 N ATOM 638 CA CYS A 41 4.053 -10.896 -24.616 1.00 61.43 C ATOM 639 C CYS A 41 5.340 -10.094 -24.414 1.00 30.12 C ATOM 640 O CYS A 41 5.332 -8.867 -24.504 1.00 34.42 O ATOM 641 CB CYS A 41 3.773 -11.162 -26.097 1.00 11.21 C ATOM 642 SG CYS A 41 2.775 -9.875 -26.932 1.00 5.31 S ATOM 0 H CYS A 41 2.662 -9.336 -24.480 1.00 34.20 H new ATOM 0 HA CYS A 41 4.160 -11.877 -24.152 1.00 61.43 H new ATOM 0 HB2 CYS A 41 4.724 -11.261 -26.620 1.00 11.21 H new ATOM 0 HB3 CYS A 41 3.258 -12.118 -26.189 1.00 11.21 H new ATOM 647 N LYS A 42 6.415 -10.819 -24.144 1.00 64.52 N ATOM 648 CA LYS A 42 7.707 -10.191 -23.928 1.00 44.42 C ATOM 649 C LYS A 42 8.359 -9.897 -25.281 1.00 2.31 C ATOM 650 O LYS A 42 8.064 -10.560 -26.274 1.00 32.35 O ATOM 651 CB LYS A 42 8.572 -11.048 -23.002 1.00 44.20 C ATOM 652 CG LYS A 42 8.967 -10.270 -21.745 1.00 32.12 C ATOM 653 CD LYS A 42 9.103 -11.205 -20.542 1.00 24.53 C ATOM 654 CE LYS A 42 8.515 -10.568 -19.282 1.00 11.33 C ATOM 655 NZ LYS A 42 9.498 -10.603 -18.176 1.00 13.34 N ATOM 0 H LYS A 42 6.418 -11.836 -24.070 1.00 64.52 H new ATOM 0 HA LYS A 42 7.585 -9.236 -23.418 1.00 44.42 H new ATOM 0 HB2 LYS A 42 8.027 -11.949 -22.720 1.00 44.20 H new ATOM 0 HB3 LYS A 42 9.469 -11.370 -23.531 1.00 44.20 H new ATOM 0 HG2 LYS A 42 9.910 -9.751 -21.915 1.00 32.12 H new ATOM 0 HG3 LYS A 42 8.217 -9.507 -21.534 1.00 32.12 H new ATOM 0 HD2 LYS A 42 8.594 -12.146 -20.749 1.00 24.53 H new ATOM 0 HD3 LYS A 42 10.154 -11.441 -20.378 1.00 24.53 H new ATOM 0 HE2 LYS A 42 8.228 -9.537 -19.489 1.00 11.33 H new ATOM 0 HE3 LYS A 42 7.609 -11.098 -18.988 1.00 11.33 H new ATOM 0 HZ1 LYS A 42 9.083 -10.167 -17.328 1.00 13.34 H new ATOM 0 HZ2 LYS A 42 9.752 -11.590 -17.968 1.00 13.34 H new ATOM 0 HZ3 LYS A 42 10.351 -10.077 -18.453 1.00 13.34 H new ATOM 669 N LYS A 43 9.234 -8.901 -25.277 1.00 32.54 N ATOM 670 CA LYS A 43 9.930 -8.512 -26.491 1.00 11.40 C ATOM 671 C LYS A 43 10.850 -9.651 -26.935 1.00 35.03 C ATOM 672 O LYS A 43 11.233 -10.495 -26.126 1.00 75.12 O ATOM 673 CB LYS A 43 10.655 -7.179 -26.289 1.00 33.41 C ATOM 674 CG LYS A 43 9.657 -6.040 -26.073 1.00 41.41 C ATOM 675 CD LYS A 43 9.686 -5.057 -27.245 1.00 51.52 C ATOM 676 CE LYS A 43 8.987 -5.646 -28.472 1.00 51.51 C ATOM 677 NZ LYS A 43 7.840 -4.800 -28.871 1.00 12.41 N ATOM 0 H LYS A 43 9.476 -8.352 -24.452 1.00 32.54 H new ATOM 0 HA LYS A 43 9.219 -8.343 -27.300 1.00 11.40 H new ATOM 0 HB2 LYS A 43 11.322 -7.250 -25.430 1.00 33.41 H new ATOM 0 HB3 LYS A 43 11.276 -6.963 -27.158 1.00 33.41 H new ATOM 0 HG2 LYS A 43 8.653 -6.448 -25.961 1.00 41.41 H new ATOM 0 HG3 LYS A 43 9.893 -5.515 -25.147 1.00 41.41 H new ATOM 0 HD2 LYS A 43 9.198 -4.126 -26.956 1.00 51.52 H new ATOM 0 HD3 LYS A 43 10.719 -4.812 -27.493 1.00 51.52 H new ATOM 0 HE2 LYS A 43 9.694 -5.724 -29.298 1.00 51.51 H new ATOM 0 HE3 LYS A 43 8.642 -6.656 -28.251 1.00 51.51 H new ATOM 0 HZ1 LYS A 43 7.377 -5.214 -29.705 1.00 12.41 H new ATOM 0 HZ2 LYS A 43 7.158 -4.747 -28.087 1.00 12.41 H new ATOM 0 HZ3 LYS A 43 8.178 -3.844 -29.101 1.00 12.41 H new ATOM 691 N PRO A 44 11.186 -9.638 -28.252 1.00 60.13 N ATOM 692 CA PRO A 44 12.053 -10.660 -28.813 1.00 45.23 C ATOM 693 C PRO A 44 13.509 -10.428 -28.404 1.00 24.54 C ATOM 694 O PRO A 44 13.786 -9.641 -27.500 1.00 20.31 O ATOM 695 CB PRO A 44 11.839 -10.577 -30.316 1.00 12.33 C ATOM 696 CG PRO A 44 11.219 -9.213 -30.573 1.00 75.13 C ATOM 697 CD PRO A 44 10.751 -8.654 -29.239 1.00 62.14 C ATOM 0 HA PRO A 44 11.818 -11.659 -28.445 1.00 45.23 H new ATOM 0 HB2 PRO A 44 12.782 -10.685 -30.852 1.00 12.33 H new ATOM 0 HB3 PRO A 44 11.183 -11.376 -30.662 1.00 12.33 H new ATOM 0 HG2 PRO A 44 11.946 -8.544 -31.033 1.00 75.13 H new ATOM 0 HG3 PRO A 44 10.382 -9.299 -31.266 1.00 75.13 H new ATOM 0 HD2 PRO A 44 11.190 -7.676 -29.043 1.00 62.14 H new ATOM 0 HD3 PRO A 44 9.669 -8.527 -29.221 1.00 62.14 H new TER 705 PRO A 44