USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 472 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 40 HIS : no HD1:sc= -0.113 X(o=-5.7,f=-5.9) USER MOD Set 1.2: A 41 HIS : no HE2:sc= -5.63 X(o=-5.7,f=-5.9!) USER MOD Set 2.1: A 34 ASN : amide:sc= -1.26 K(o=-1.3,f=-1.9) USER MOD Set 2.2: A 50 ASN : amide:sc= 0 X(o=-1.3,f=-1.3) USER MOD Single : A 1 LYS N :NH3+ 142:sc= 0.00544 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -0.0183 X(o=-0.018,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 157:sc= -0.0853 (180deg=-0.509) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.957 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -0.165 K(o=-0.17,f=-0.69) USER MOD Single : A 29 LYS NZ :NH3+ 172:sc= -1.51! (180deg=-1.8!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 1 4.113 -7.182 -7.034 1.00 0.00 N ATOM 21 CA LYS A 1 2.966 -7.530 -6.203 1.00 0.00 C ATOM 22 C LYS A 1 1.951 -6.394 -6.173 1.00 0.00 C ATOM 23 O LYS A 1 2.316 -5.224 -6.052 1.00 0.00 O ATOM 24 CB LYS A 1 3.422 -7.862 -4.781 1.00 0.00 C ATOM 25 CG LYS A 1 4.057 -9.237 -4.653 1.00 0.00 C ATOM 26 CD LYS A 1 5.290 -9.204 -3.764 1.00 0.00 C ATOM 27 CE LYS A 1 6.123 -10.466 -3.922 1.00 0.00 C ATOM 28 NZ LYS A 1 7.186 -10.306 -4.952 1.00 0.00 N ATOM 0 H1 LYS A 1 4.982 -7.551 -6.598 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.996 -7.599 -7.980 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.180 -6.148 -7.118 1.00 0.00 H new ATOM 0 HA LYS A 1 2.487 -8.408 -6.637 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.137 -7.108 -4.452 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.565 -7.802 -4.110 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.330 -9.937 -4.242 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.330 -9.606 -5.642 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.896 -8.333 -4.013 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.987 -9.095 -2.723 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.580 -10.721 -2.966 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.474 -11.297 -4.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.731 -11.189 -5.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.749 -10.088 -5.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.821 -9.530 -4.678 1.00 0.00 H new ATOM 42 N ALA A 2 0.674 -6.746 -6.285 1.00 0.00 N ATOM 43 CA ALA A 2 -0.396 -5.758 -6.272 1.00 0.00 C ATOM 44 C ALA A 2 -1.260 -5.903 -5.024 1.00 0.00 C ATOM 45 O ALA A 2 -1.377 -6.991 -4.461 1.00 0.00 O ATOM 46 CB ALA A 2 -1.250 -5.889 -7.524 1.00 0.00 C ATOM 0 H ALA A 2 0.356 -7.710 -6.386 1.00 0.00 H new ATOM 0 HA ALA A 2 0.058 -4.767 -6.256 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.046 -5.145 -7.501 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.630 -5.730 -8.406 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.687 -6.887 -7.563 1.00 0.00 H new ATOM 52 N ALA A 3 -1.864 -4.799 -4.598 1.00 0.00 N ATOM 53 CA ALA A 3 -2.718 -4.804 -3.417 1.00 0.00 C ATOM 54 C ALA A 3 -3.823 -3.760 -3.535 1.00 0.00 C ATOM 55 O ALA A 3 -3.568 -2.609 -3.891 1.00 0.00 O ATOM 56 CB ALA A 3 -1.889 -4.561 -2.165 1.00 0.00 C ATOM 0 H ALA A 3 -1.778 -3.890 -5.053 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.188 -5.785 -3.342 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.540 -4.567 -1.291 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.141 -5.347 -2.066 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.392 -3.594 -2.240 1.00 0.00 H new ATOM 62 N ARG A 4 -5.051 -4.168 -3.233 1.00 0.00 N ATOM 63 CA ARG A 4 -6.195 -3.267 -3.305 1.00 0.00 C ATOM 64 C ARG A 4 -6.587 -2.775 -1.916 1.00 0.00 C ATOM 65 O ARG A 4 -6.838 -3.573 -1.012 1.00 0.00 O ATOM 66 CB ARG A 4 -7.383 -3.968 -3.965 1.00 0.00 C ATOM 67 CG ARG A 4 -8.547 -3.037 -4.269 1.00 0.00 C ATOM 68 CD ARG A 4 -9.789 -3.413 -3.475 1.00 0.00 C ATOM 69 NE ARG A 4 -10.152 -4.816 -3.660 1.00 0.00 N ATOM 70 CZ ARG A 4 -11.278 -5.358 -3.200 1.00 0.00 C ATOM 71 NH1 ARG A 4 -12.152 -4.619 -2.527 1.00 0.00 N ATOM 72 NH2 ARG A 4 -11.531 -6.642 -3.413 1.00 0.00 N ATOM 0 H ARG A 4 -5.279 -5.117 -2.936 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.910 -2.406 -3.909 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.050 -4.434 -4.892 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.730 -4.769 -3.312 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.263 -2.011 -4.036 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.772 -3.071 -5.335 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.615 -3.220 -2.416 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.621 -2.780 -3.782 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.505 -5.416 -4.172 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.963 -3.631 -2.360 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.013 -5.040 -2.177 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.863 -7.215 -3.929 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.393 -7.057 -3.061 1.00 0.00 H new ATOM 86 N LEU A 5 -6.635 -1.457 -1.753 1.00 0.00 N ATOM 87 CA LEU A 5 -6.995 -0.858 -0.473 1.00 0.00 C ATOM 88 C LEU A 5 -8.418 -1.235 -0.074 1.00 0.00 C ATOM 89 O LEU A 5 -9.319 -1.277 -0.913 1.00 0.00 O ATOM 90 CB LEU A 5 -6.861 0.664 -0.543 1.00 0.00 C ATOM 91 CG LEU A 5 -6.887 1.378 0.810 1.00 0.00 C ATOM 92 CD1 LEU A 5 -5.545 1.240 1.513 1.00 0.00 C ATOM 93 CD2 LEU A 5 -7.250 2.845 0.630 1.00 0.00 C ATOM 0 H LEU A 5 -6.429 -0.784 -2.491 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.311 -1.243 0.283 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.927 0.909 -1.048 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.669 1.057 -1.160 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.649 0.909 1.433 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.583 1.754 2.473 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.326 0.185 1.675 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.763 1.682 0.895 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.264 3.338 1.602 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.511 3.327 -0.011 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.235 2.922 0.170 1.00 0.00 H new ATOM 105 N LYS A 6 -8.613 -1.507 1.212 1.00 0.00 N ATOM 106 CA LYS A 6 -9.927 -1.879 1.725 1.00 0.00 C ATOM 107 C LYS A 6 -10.478 -0.808 2.665 1.00 0.00 C ATOM 108 O LYS A 6 -11.674 -0.784 2.957 1.00 0.00 O ATOM 109 CB LYS A 6 -9.851 -3.225 2.451 1.00 0.00 C ATOM 110 CG LYS A 6 -10.708 -4.308 1.813 1.00 0.00 C ATOM 111 CD LYS A 6 -11.424 -5.144 2.862 1.00 0.00 C ATOM 112 CE LYS A 6 -12.025 -6.403 2.257 1.00 0.00 C ATOM 113 NZ LYS A 6 -13.082 -6.090 1.256 1.00 0.00 N ATOM 0 H LYS A 6 -7.878 -1.477 1.918 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.605 -1.968 0.876 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.814 -3.559 2.472 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.163 -3.089 3.486 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.441 -3.849 1.150 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.081 -4.954 1.198 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.724 -5.417 3.651 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.212 -4.550 3.326 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.238 -6.989 1.782 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.448 -7.020 3.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.466 -6.975 0.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.846 -5.553 1.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.674 -5.523 0.486 1.00 0.00 H new ATOM 127 N PHE A 7 -9.603 0.077 3.139 1.00 0.00 N ATOM 128 CA PHE A 7 -10.012 1.144 4.045 1.00 0.00 C ATOM 129 C PHE A 7 -9.216 2.418 3.782 1.00 0.00 C ATOM 130 O PHE A 7 -7.992 2.436 3.915 1.00 0.00 O ATOM 131 CB PHE A 7 -9.826 0.705 5.499 1.00 0.00 C ATOM 132 CG PHE A 7 -10.335 -0.680 5.779 1.00 0.00 C ATOM 133 CD1 PHE A 7 -11.661 -0.888 6.122 1.00 0.00 C ATOM 134 CD2 PHE A 7 -9.487 -1.773 5.700 1.00 0.00 C ATOM 135 CE1 PHE A 7 -12.132 -2.161 6.382 1.00 0.00 C ATOM 136 CE2 PHE A 7 -9.952 -3.049 5.959 1.00 0.00 C ATOM 137 CZ PHE A 7 -11.277 -3.243 6.300 1.00 0.00 C ATOM 0 H PHE A 7 -8.609 0.075 2.910 1.00 0.00 H new ATOM 0 HA PHE A 7 -11.067 1.353 3.866 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.767 0.751 5.751 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -10.340 1.411 6.151 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -12.334 -0.046 6.187 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.451 -1.626 5.433 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -13.168 -2.310 6.649 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.281 -3.893 5.895 1.00 0.00 H new ATOM 0 HZ PHE A 7 -11.643 -4.239 6.502 1.00 0.00 H new ATOM 147 N ASP A 8 -9.918 3.484 3.409 1.00 0.00 N ATOM 148 CA ASP A 8 -9.277 4.764 3.129 1.00 0.00 C ATOM 149 C ASP A 8 -8.496 5.258 4.343 1.00 0.00 C ATOM 150 O ASP A 8 -9.011 5.273 5.461 1.00 0.00 O ATOM 151 CB ASP A 8 -10.322 5.804 2.724 1.00 0.00 C ATOM 152 CG ASP A 8 -11.330 6.071 3.825 1.00 0.00 C ATOM 153 OD1 ASP A 8 -12.030 5.120 4.232 1.00 0.00 O ATOM 154 OD2 ASP A 8 -11.420 7.231 4.279 1.00 0.00 O ATOM 0 H ASP A 8 -10.931 3.486 3.294 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.579 4.620 2.304 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.821 6.735 2.461 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.845 5.461 1.832 1.00 0.00 H new ATOM 159 N PHE A 9 -7.250 5.662 4.115 1.00 0.00 N ATOM 160 CA PHE A 9 -6.400 6.157 5.191 1.00 0.00 C ATOM 161 C PHE A 9 -5.744 7.478 4.802 1.00 0.00 C ATOM 162 O PHE A 9 -5.293 7.649 3.669 1.00 0.00 O ATOM 163 CB PHE A 9 -5.326 5.124 5.537 1.00 0.00 C ATOM 164 CG PHE A 9 -4.991 5.072 7.000 1.00 0.00 C ATOM 165 CD1 PHE A 9 -4.392 6.154 7.626 1.00 0.00 C ATOM 166 CD2 PHE A 9 -5.275 3.942 7.749 1.00 0.00 C ATOM 167 CE1 PHE A 9 -4.082 6.109 8.972 1.00 0.00 C ATOM 168 CE2 PHE A 9 -4.967 3.891 9.096 1.00 0.00 C ATOM 169 CZ PHE A 9 -4.370 4.976 9.708 1.00 0.00 C ATOM 0 H PHE A 9 -6.808 5.656 3.196 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.027 6.327 6.066 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.664 4.139 5.215 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.421 5.350 4.973 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.165 7.042 7.055 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.742 3.091 7.276 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.615 6.959 9.448 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.193 3.004 9.669 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.129 4.939 10.760 1.00 0.00 H new ATOM 179 N GLN A 10 -5.692 8.409 5.749 1.00 0.00 N ATOM 180 CA GLN A 10 -5.090 9.715 5.506 1.00 0.00 C ATOM 181 C GLN A 10 -3.631 9.731 5.949 1.00 0.00 C ATOM 182 O GLN A 10 -3.333 9.697 7.142 1.00 0.00 O ATOM 183 CB GLN A 10 -5.871 10.807 6.240 1.00 0.00 C ATOM 184 CG GLN A 10 -6.183 10.465 7.688 1.00 0.00 C ATOM 185 CD GLN A 10 -6.744 11.645 8.458 1.00 0.00 C ATOM 186 OE1 GLN A 10 -7.691 12.296 8.016 1.00 0.00 O ATOM 187 NE2 GLN A 10 -6.161 11.927 9.617 1.00 0.00 N ATOM 0 H GLN A 10 -6.060 8.283 6.692 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.128 9.911 4.434 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.298 11.734 6.210 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.805 10.992 5.710 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.899 9.643 7.717 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.275 10.114 8.178 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.379 11.361 9.945 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.495 12.710 10.179 1.00 0.00 H new ATOM 196 N ALA A 11 -2.724 9.783 4.978 1.00 0.00 N ATOM 197 CA ALA A 11 -1.296 9.803 5.268 1.00 0.00 C ATOM 198 C ALA A 11 -0.925 11.009 6.124 1.00 0.00 C ATOM 199 O ALA A 11 -1.167 12.153 5.739 1.00 0.00 O ATOM 200 CB ALA A 11 -0.495 9.806 3.975 1.00 0.00 C ATOM 0 H ALA A 11 -2.953 9.812 3.985 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.053 8.902 5.832 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.570 9.821 4.207 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.729 8.910 3.400 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.752 10.689 3.390 1.00 0.00 H new ATOM 206 N GLN A 12 -0.337 10.745 7.285 1.00 0.00 N ATOM 207 CA GLN A 12 0.068 11.806 8.196 1.00 0.00 C ATOM 208 C GLN A 12 1.493 12.264 7.901 1.00 0.00 C ATOM 209 O GLN A 12 1.805 13.452 7.989 1.00 0.00 O ATOM 210 CB GLN A 12 -0.037 11.332 9.648 1.00 0.00 C ATOM 211 CG GLN A 12 0.413 9.896 9.865 1.00 0.00 C ATOM 212 CD GLN A 12 1.089 9.692 11.207 1.00 0.00 C ATOM 213 OE1 GLN A 12 2.149 9.072 11.293 1.00 0.00 O ATOM 214 NE2 GLN A 12 0.478 10.216 12.263 1.00 0.00 N ATOM 0 H GLN A 12 -0.130 9.803 7.617 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.604 12.651 8.048 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.563 11.989 10.278 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.071 11.431 9.978 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.450 9.234 9.793 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.101 9.611 9.069 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.400 10.722 12.145 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.886 10.112 13.192 1.00 0.00 H new ATOM 223 N SER A 13 2.353 11.314 7.551 1.00 0.00 N ATOM 224 CA SER A 13 3.746 11.620 7.243 1.00 0.00 C ATOM 225 C SER A 13 3.904 12.026 5.779 1.00 0.00 C ATOM 226 O SER A 13 3.237 11.479 4.901 1.00 0.00 O ATOM 227 CB SER A 13 4.634 10.412 7.548 1.00 0.00 C ATOM 228 OG SER A 13 4.720 10.181 8.943 1.00 0.00 O ATOM 0 H SER A 13 2.111 10.326 7.473 1.00 0.00 H new ATOM 0 HA SER A 13 4.055 12.457 7.869 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.232 9.527 7.054 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.632 10.578 7.142 1.00 0.00 H new ATOM 0 HG SER A 13 5.292 9.403 9.111 1.00 0.00 H new ATOM 234 N PRO A 14 4.794 12.994 5.494 1.00 0.00 N ATOM 235 CA PRO A 14 5.033 13.468 4.126 1.00 0.00 C ATOM 236 C PRO A 14 5.415 12.335 3.179 1.00 0.00 C ATOM 237 O PRO A 14 5.163 12.406 1.977 1.00 0.00 O ATOM 238 CB PRO A 14 6.200 14.448 4.280 1.00 0.00 C ATOM 239 CG PRO A 14 6.150 14.882 5.704 1.00 0.00 C ATOM 240 CD PRO A 14 5.634 13.702 6.478 1.00 0.00 C ATOM 0 HA PRO A 14 4.139 13.916 3.692 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.151 13.970 4.046 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.095 15.297 3.604 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.138 15.178 6.057 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.496 15.745 5.826 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.446 13.072 6.841 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.058 14.013 7.349 1.00 0.00 H new ATOM 248 N LYS A 15 6.027 11.291 3.729 1.00 0.00 N ATOM 249 CA LYS A 15 6.445 10.143 2.931 1.00 0.00 C ATOM 250 C LYS A 15 5.264 9.226 2.630 1.00 0.00 C ATOM 251 O LYS A 15 5.240 8.546 1.605 1.00 0.00 O ATOM 252 CB LYS A 15 7.540 9.362 3.660 1.00 0.00 C ATOM 253 CG LYS A 15 7.103 8.821 5.012 1.00 0.00 C ATOM 254 CD LYS A 15 7.752 7.479 5.310 1.00 0.00 C ATOM 255 CE LYS A 15 9.189 7.646 5.776 1.00 0.00 C ATOM 256 NZ LYS A 15 9.273 8.380 7.069 1.00 0.00 N ATOM 0 H LYS A 15 6.244 11.216 4.723 1.00 0.00 H new ATOM 0 HA LYS A 15 6.840 10.515 1.986 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.862 8.531 3.032 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.405 10.010 3.799 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.365 9.535 5.793 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.018 8.714 5.029 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.178 6.958 6.077 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.728 6.856 4.416 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.651 6.665 5.885 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.757 8.183 5.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.169 8.147 7.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.232 9.404 6.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.477 8.103 7.678 1.00 0.00 H new ATOM 270 N GLU A 16 4.284 9.213 3.529 1.00 0.00 N ATOM 271 CA GLU A 16 3.100 8.380 3.356 1.00 0.00 C ATOM 272 C GLU A 16 2.198 8.941 2.263 1.00 0.00 C ATOM 273 O GLU A 16 2.321 10.104 1.879 1.00 0.00 O ATOM 274 CB GLU A 16 2.326 8.278 4.672 1.00 0.00 C ATOM 275 CG GLU A 16 2.811 7.158 5.578 1.00 0.00 C ATOM 276 CD GLU A 16 1.683 6.501 6.348 1.00 0.00 C ATOM 277 OE1 GLU A 16 0.790 5.910 5.705 1.00 0.00 O ATOM 278 OE2 GLU A 16 1.692 6.576 7.595 1.00 0.00 O ATOM 0 H GLU A 16 4.287 9.770 4.384 1.00 0.00 H new ATOM 0 HA GLU A 16 3.426 7.384 3.057 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.406 9.225 5.205 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.270 8.124 4.452 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.322 6.406 4.977 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.543 7.556 6.281 1.00 0.00 H new ATOM 285 N LEU A 17 1.293 8.107 1.762 1.00 0.00 N ATOM 286 CA LEU A 17 0.373 8.523 0.709 1.00 0.00 C ATOM 287 C LEU A 17 -1.069 8.188 1.077 1.00 0.00 C ATOM 288 O LEU A 17 -1.360 7.093 1.559 1.00 0.00 O ATOM 289 CB LEU A 17 0.743 7.851 -0.615 1.00 0.00 C ATOM 290 CG LEU A 17 -0.137 8.239 -1.807 1.00 0.00 C ATOM 291 CD1 LEU A 17 0.621 9.155 -2.756 1.00 0.00 C ATOM 292 CD2 LEU A 17 -0.624 6.997 -2.540 1.00 0.00 C ATOM 0 H LEU A 17 1.177 7.141 2.067 1.00 0.00 H new ATOM 0 HA LEU A 17 0.456 9.604 0.597 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.778 8.096 -0.852 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.693 6.770 -0.483 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.006 8.778 -1.430 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.021 9.420 -3.596 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.919 10.061 -2.227 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.509 8.642 -3.125 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.248 7.293 -3.383 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.233 6.430 -2.904 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.206 6.377 -1.858 1.00 0.00 H new ATOM 304 N THR A 18 -1.968 9.138 0.843 1.00 0.00 N ATOM 305 CA THR A 18 -3.382 8.947 1.146 1.00 0.00 C ATOM 306 C THR A 18 -4.107 8.312 -0.036 1.00 0.00 C ATOM 307 O THR A 18 -3.968 8.760 -1.174 1.00 0.00 O ATOM 308 CB THR A 18 -4.032 10.285 1.500 1.00 0.00 C ATOM 309 OG1 THR A 18 -3.376 10.886 2.602 1.00 0.00 O ATOM 310 CG2 THR A 18 -5.500 10.165 1.851 1.00 0.00 C ATOM 0 H THR A 18 -1.742 10.049 0.444 1.00 0.00 H new ATOM 0 HA THR A 18 -3.460 8.276 2.001 1.00 0.00 H new ATOM 0 HB THR A 18 -3.938 10.896 0.602 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.806 11.742 2.812 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.898 11.151 2.092 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.044 9.751 1.002 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.616 9.507 2.712 1.00 0.00 H new ATOM 318 N LEU A 19 -4.879 7.265 0.239 1.00 0.00 N ATOM 319 CA LEU A 19 -5.622 6.571 -0.806 1.00 0.00 C ATOM 320 C LEU A 19 -6.951 6.044 -0.275 1.00 0.00 C ATOM 321 O LEU A 19 -7.044 5.605 0.872 1.00 0.00 O ATOM 322 CB LEU A 19 -4.791 5.417 -1.371 1.00 0.00 C ATOM 323 CG LEU A 19 -4.364 4.363 -0.348 1.00 0.00 C ATOM 324 CD1 LEU A 19 -4.070 3.040 -1.039 1.00 0.00 C ATOM 325 CD2 LEU A 19 -3.149 4.840 0.436 1.00 0.00 C ATOM 0 H LEU A 19 -5.006 6.880 1.175 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.830 7.285 -1.603 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.366 4.926 -2.157 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.897 5.829 -1.840 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.185 4.210 0.353 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.768 2.301 -0.297 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.965 2.692 -1.554 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.266 3.178 -1.762 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.860 4.077 1.159 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.322 5.022 -0.250 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.394 5.763 0.961 1.00 0.00 H new ATOM 337 N GLN A 20 -7.976 6.089 -1.118 1.00 0.00 N ATOM 338 CA GLN A 20 -9.302 5.616 -0.738 1.00 0.00 C ATOM 339 C GLN A 20 -9.476 4.144 -1.099 1.00 0.00 C ATOM 340 O GLN A 20 -8.696 3.588 -1.872 1.00 0.00 O ATOM 341 CB GLN A 20 -10.381 6.454 -1.428 1.00 0.00 C ATOM 342 CG GLN A 20 -11.785 6.178 -0.916 1.00 0.00 C ATOM 343 CD GLN A 20 -12.702 7.377 -1.056 1.00 0.00 C ATOM 344 OE1 GLN A 20 -12.833 7.951 -2.137 1.00 0.00 O ATOM 345 NE2 GLN A 20 -13.343 7.763 0.041 1.00 0.00 N ATOM 0 H GLN A 20 -7.914 6.449 -2.070 1.00 0.00 H new ATOM 0 HA GLN A 20 -9.405 5.722 0.342 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.153 7.511 -1.288 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.350 6.260 -2.500 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -12.208 5.336 -1.463 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.734 5.884 0.132 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -13.205 7.258 0.917 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.973 8.564 0.008 1.00 0.00 H new ATOM 354 N LYS A 21 -10.505 3.519 -0.535 1.00 0.00 N ATOM 355 CA LYS A 21 -10.784 2.111 -0.795 1.00 0.00 C ATOM 356 C LYS A 21 -10.874 1.838 -2.294 1.00 0.00 C ATOM 357 O LYS A 21 -11.464 2.616 -3.043 1.00 0.00 O ATOM 358 CB LYS A 21 -12.088 1.696 -0.111 1.00 0.00 C ATOM 359 CG LYS A 21 -12.148 0.218 0.236 1.00 0.00 C ATOM 360 CD LYS A 21 -12.849 -0.581 -0.850 1.00 0.00 C ATOM 361 CE LYS A 21 -14.358 -0.423 -0.772 1.00 0.00 C ATOM 362 NZ LYS A 21 -15.069 -1.593 -1.356 1.00 0.00 N ATOM 0 H LYS A 21 -11.160 3.966 0.106 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.962 1.523 -0.388 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.212 2.280 0.801 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.925 1.942 -0.764 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.137 -0.165 0.376 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.673 0.086 1.182 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.498 -0.253 -1.828 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.587 -1.635 -0.754 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.657 -0.299 0.269 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.656 0.483 -1.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.096 -1.447 -1.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.804 -1.697 -2.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.805 -2.454 -0.837 1.00 0.00 H new ATOM 376 N GLY A 22 -10.284 0.727 -2.724 1.00 0.00 N ATOM 377 CA GLY A 22 -10.309 0.371 -4.131 1.00 0.00 C ATOM 378 C GLY A 22 -9.028 0.745 -4.855 1.00 0.00 C ATOM 379 O GLY A 22 -8.803 0.319 -5.987 1.00 0.00 O ATOM 0 H GLY A 22 -9.789 0.067 -2.124 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.475 -0.702 -4.227 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.151 0.868 -4.612 1.00 0.00 H new ATOM 383 N ASP A 23 -8.186 1.545 -4.205 1.00 0.00 N ATOM 384 CA ASP A 23 -6.925 1.972 -4.803 1.00 0.00 C ATOM 385 C ASP A 23 -5.933 0.815 -4.870 1.00 0.00 C ATOM 386 O ASP A 23 -5.735 0.097 -3.890 1.00 0.00 O ATOM 387 CB ASP A 23 -6.323 3.130 -4.005 1.00 0.00 C ATOM 388 CG ASP A 23 -5.642 4.153 -4.894 1.00 0.00 C ATOM 389 OD1 ASP A 23 -5.085 3.754 -5.939 1.00 0.00 O ATOM 390 OD2 ASP A 23 -5.665 5.352 -4.545 1.00 0.00 O ATOM 0 H ASP A 23 -8.354 1.909 -3.267 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.131 2.309 -5.819 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.109 3.619 -3.430 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.601 2.737 -3.289 1.00 0.00 H new ATOM 395 N ILE A 24 -5.311 0.642 -6.032 1.00 0.00 N ATOM 396 CA ILE A 24 -4.338 -0.427 -6.226 1.00 0.00 C ATOM 397 C ILE A 24 -2.943 0.140 -6.475 1.00 0.00 C ATOM 398 O ILE A 24 -2.770 1.065 -7.269 1.00 0.00 O ATOM 399 CB ILE A 24 -4.732 -1.338 -7.407 1.00 0.00 C ATOM 400 CG1 ILE A 24 -3.755 -2.513 -7.528 1.00 0.00 C ATOM 401 CG2 ILE A 24 -4.777 -0.541 -8.703 1.00 0.00 C ATOM 402 CD1 ILE A 24 -4.391 -3.857 -7.249 1.00 0.00 C ATOM 0 H ILE A 24 -5.463 1.228 -6.853 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.328 -1.018 -5.310 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.728 -1.739 -7.217 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.332 -2.522 -8.532 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.928 -2.360 -6.835 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.057 -1.199 -9.526 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.512 0.259 -8.613 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.795 -0.111 -8.900 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.642 -4.642 -7.353 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.790 -3.867 -6.235 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.200 -4.031 -7.958 1.00 0.00 H new ATOM 414 N VAL A 25 -1.951 -0.420 -5.791 1.00 0.00 N ATOM 415 CA VAL A 25 -0.572 0.029 -5.938 1.00 0.00 C ATOM 416 C VAL A 25 0.388 -1.153 -6.022 1.00 0.00 C ATOM 417 O VAL A 25 0.186 -2.177 -5.370 1.00 0.00 O ATOM 418 CB VAL A 25 -0.150 0.936 -4.766 1.00 0.00 C ATOM 419 CG1 VAL A 25 -0.972 2.215 -4.760 1.00 0.00 C ATOM 420 CG2 VAL A 25 -0.288 0.199 -3.442 1.00 0.00 C ATOM 0 H VAL A 25 -2.077 -1.186 -5.129 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.523 0.598 -6.866 1.00 0.00 H new ATOM 0 HB VAL A 25 0.898 1.204 -4.897 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.661 2.844 -3.926 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.817 2.751 -5.696 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.028 1.968 -4.654 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.015 0.856 -2.627 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.326 -0.102 -3.299 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.348 -0.686 -3.450 1.00 0.00 H new ATOM 430 N TYR A 26 1.435 -1.003 -6.828 1.00 0.00 N ATOM 431 CA TYR A 26 2.428 -2.057 -6.996 1.00 0.00 C ATOM 432 C TYR A 26 3.432 -2.038 -5.849 1.00 0.00 C ATOM 433 O TYR A 26 4.250 -1.124 -5.741 1.00 0.00 O ATOM 434 CB TYR A 26 3.156 -1.893 -8.331 1.00 0.00 C ATOM 435 CG TYR A 26 2.224 -1.769 -9.515 1.00 0.00 C ATOM 436 CD1 TYR A 26 1.763 -0.527 -9.932 1.00 0.00 C ATOM 437 CD2 TYR A 26 1.804 -2.893 -10.214 1.00 0.00 C ATOM 438 CE1 TYR A 26 0.909 -0.408 -11.012 1.00 0.00 C ATOM 439 CE2 TYR A 26 0.951 -2.783 -11.295 1.00 0.00 C ATOM 440 CZ TYR A 26 0.506 -1.539 -11.690 1.00 0.00 C ATOM 441 OH TYR A 26 -0.344 -1.425 -12.766 1.00 0.00 O ATOM 0 H TYR A 26 1.617 -0.161 -7.375 1.00 0.00 H new ATOM 0 HA TYR A 26 1.912 -3.017 -6.990 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.790 -1.008 -8.284 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.814 -2.748 -8.485 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.077 0.361 -9.403 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.150 -3.869 -9.907 1.00 0.00 H new ATOM 0 HE1 TYR A 26 0.559 0.565 -11.323 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.634 -3.667 -11.828 1.00 0.00 H new ATOM 0 HH TYR A 26 -0.529 -2.315 -13.132 1.00 0.00 H new ATOM 451 N ILE A 27 3.361 -3.049 -4.992 1.00 0.00 N ATOM 452 CA ILE A 27 4.261 -3.146 -3.849 1.00 0.00 C ATOM 453 C ILE A 27 5.610 -3.732 -4.252 1.00 0.00 C ATOM 454 O ILE A 27 5.677 -4.799 -4.862 1.00 0.00 O ATOM 455 CB ILE A 27 3.655 -4.010 -2.724 1.00 0.00 C ATOM 456 CG1 ILE A 27 2.163 -3.708 -2.552 1.00 0.00 C ATOM 457 CG2 ILE A 27 4.402 -3.777 -1.420 1.00 0.00 C ATOM 458 CD1 ILE A 27 1.853 -2.233 -2.407 1.00 0.00 C ATOM 0 H ILE A 27 2.690 -3.813 -5.067 1.00 0.00 H new ATOM 0 HA ILE A 27 4.406 -2.131 -3.480 1.00 0.00 H new ATOM 0 HB ILE A 27 3.759 -5.059 -3.001 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.620 -4.101 -3.412 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.794 -4.236 -1.673 1.00 0.00 H new ATOM 0 HG21 ILE A 27 3.964 -4.393 -0.635 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.451 -4.045 -1.549 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.328 -2.726 -1.141 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.778 -2.097 -2.289 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.367 -1.838 -1.531 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.191 -1.701 -3.296 1.00 0.00 H new ATOM 470 N HIS A 28 6.682 -3.029 -3.901 1.00 0.00 N ATOM 471 CA HIS A 28 8.032 -3.481 -4.220 1.00 0.00 C ATOM 472 C HIS A 28 8.542 -4.442 -3.151 1.00 0.00 C ATOM 473 O HIS A 28 8.754 -5.625 -3.414 1.00 0.00 O ATOM 474 CB HIS A 28 8.979 -2.286 -4.343 1.00 0.00 C ATOM 475 CG HIS A 28 10.234 -2.590 -5.101 1.00 0.00 C ATOM 476 ND1 HIS A 28 11.102 -3.602 -4.746 1.00 0.00 N ATOM 477 CD2 HIS A 28 10.768 -2.010 -6.203 1.00 0.00 C ATOM 478 CE1 HIS A 28 12.114 -3.630 -5.595 1.00 0.00 C ATOM 479 NE2 HIS A 28 11.935 -2.675 -6.488 1.00 0.00 N ATOM 0 H HIS A 28 6.642 -2.144 -3.396 1.00 0.00 H new ATOM 0 HA HIS A 28 8.000 -4.006 -5.175 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.455 -1.468 -4.837 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.243 -1.938 -3.344 1.00 0.00 H new ATOM 0 HD2 HIS A 28 10.353 -1.179 -6.754 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.946 -4.318 -5.564 1.00 0.00 H new ATOM 0 HE2 HIS A 28 12.562 -2.465 -7.264 1.00 0.00 H new ATOM 488 N LYS A 29 8.730 -3.923 -1.942 1.00 0.00 N ATOM 489 CA LYS A 29 9.207 -4.733 -0.826 1.00 0.00 C ATOM 490 C LYS A 29 8.098 -4.930 0.202 1.00 0.00 C ATOM 491 O LYS A 29 7.263 -4.048 0.403 1.00 0.00 O ATOM 492 CB LYS A 29 10.420 -4.072 -0.168 1.00 0.00 C ATOM 493 CG LYS A 29 10.153 -2.655 0.310 1.00 0.00 C ATOM 494 CD LYS A 29 10.845 -2.372 1.634 1.00 0.00 C ATOM 495 CE LYS A 29 10.046 -1.398 2.483 1.00 0.00 C ATOM 496 NZ LYS A 29 10.388 0.018 2.174 1.00 0.00 N ATOM 0 H LYS A 29 8.559 -2.945 -1.710 1.00 0.00 H new ATOM 0 HA LYS A 29 9.504 -5.708 -1.212 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.739 -4.679 0.679 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.246 -4.058 -0.879 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.499 -1.945 -0.441 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.079 -2.504 0.420 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.982 -3.305 2.181 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.838 -1.963 1.447 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.981 -1.559 2.315 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.236 -1.595 3.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.730 0.651 2.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.361 0.216 2.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.312 0.178 1.149 1.00 0.00 H new ATOM 510 N GLU A 30 8.089 -6.091 0.848 1.00 0.00 N ATOM 511 CA GLU A 30 7.073 -6.395 1.848 1.00 0.00 C ATOM 512 C GLU A 30 7.681 -6.542 3.233 1.00 0.00 C ATOM 513 O GLU A 30 8.257 -7.577 3.567 1.00 0.00 O ATOM 514 CB GLU A 30 6.319 -7.672 1.474 1.00 0.00 C ATOM 515 CG GLU A 30 5.779 -7.665 0.052 1.00 0.00 C ATOM 516 CD GLU A 30 4.272 -7.822 -0.001 1.00 0.00 C ATOM 517 OE1 GLU A 30 3.602 -7.453 0.986 1.00 0.00 O ATOM 518 OE2 GLU A 30 3.762 -8.313 -1.030 1.00 0.00 O ATOM 0 H GLU A 30 8.771 -6.834 0.698 1.00 0.00 H new ATOM 0 HA GLU A 30 6.374 -5.559 1.870 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.985 -8.526 1.597 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.490 -7.811 2.168 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.060 -6.731 -0.435 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.245 -8.472 -0.513 1.00 0.00 H new ATOM 525 N VAL A 31 7.527 -5.502 4.044 1.00 0.00 N ATOM 526 CA VAL A 31 8.039 -5.520 5.404 1.00 0.00 C ATOM 527 C VAL A 31 6.949 -5.980 6.358 1.00 0.00 C ATOM 528 O VAL A 31 6.113 -5.193 6.802 1.00 0.00 O ATOM 529 CB VAL A 31 8.552 -4.146 5.869 1.00 0.00 C ATOM 530 CG1 VAL A 31 9.823 -4.303 6.690 1.00 0.00 C ATOM 531 CG2 VAL A 31 8.787 -3.210 4.690 1.00 0.00 C ATOM 0 H VAL A 31 7.052 -4.638 3.782 1.00 0.00 H new ATOM 0 HA VAL A 31 8.882 -6.211 5.411 1.00 0.00 H new ATOM 0 HB VAL A 31 7.782 -3.698 6.498 1.00 0.00 H new ATOM 0 HG11 VAL A 31 10.172 -3.322 7.011 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.617 -4.919 7.565 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.592 -4.781 6.083 1.00 0.00 H new ATOM 0 HG21 VAL A 31 9.149 -2.249 5.055 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.529 -3.647 4.021 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.852 -3.064 4.149 1.00 0.00 H new ATOM 541 N ASP A 32 6.963 -7.265 6.648 1.00 0.00 N ATOM 542 CA ASP A 32 5.976 -7.872 7.533 1.00 0.00 C ATOM 543 C ASP A 32 6.050 -7.296 8.946 1.00 0.00 C ATOM 544 O ASP A 32 5.129 -7.478 9.742 1.00 0.00 O ATOM 545 CB ASP A 32 6.175 -9.387 7.582 1.00 0.00 C ATOM 546 CG ASP A 32 7.613 -9.772 7.870 1.00 0.00 C ATOM 547 OD1 ASP A 32 7.986 -9.827 9.060 1.00 0.00 O ATOM 548 OD2 ASP A 32 8.366 -10.019 6.904 1.00 0.00 O ATOM 0 H ASP A 32 7.654 -7.920 6.281 1.00 0.00 H new ATOM 0 HA ASP A 32 4.989 -7.644 7.129 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.528 -9.811 8.349 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.869 -9.822 6.631 1.00 0.00 H new ATOM 553 N LYS A 33 7.141 -6.598 9.259 1.00 0.00 N ATOM 554 CA LYS A 33 7.305 -6.003 10.583 1.00 0.00 C ATOM 555 C LYS A 33 6.057 -5.217 10.977 1.00 0.00 C ATOM 556 O LYS A 33 5.483 -5.442 12.043 1.00 0.00 O ATOM 557 CB LYS A 33 8.532 -5.089 10.609 1.00 0.00 C ATOM 558 CG LYS A 33 9.771 -5.752 11.190 1.00 0.00 C ATOM 559 CD LYS A 33 10.403 -6.721 10.202 1.00 0.00 C ATOM 560 CE LYS A 33 10.334 -8.155 10.704 1.00 0.00 C ATOM 561 NZ LYS A 33 11.578 -8.912 10.397 1.00 0.00 N ATOM 0 H LYS A 33 7.918 -6.432 8.619 1.00 0.00 H new ATOM 0 HA LYS A 33 7.451 -6.808 11.304 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.750 -4.757 9.594 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.299 -4.198 11.192 1.00 0.00 H new ATOM 0 HG2 LYS A 33 10.497 -4.988 11.466 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.505 -6.284 12.103 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.894 -6.646 9.241 1.00 0.00 H new ATOM 0 HD3 LYS A 33 11.443 -6.443 10.034 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.166 -8.155 11.781 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.481 -8.658 10.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.490 -9.884 10.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.726 -8.935 9.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.389 -8.447 10.853 1.00 0.00 H new ATOM 575 N ASN A 34 5.635 -4.307 10.098 1.00 0.00 N ATOM 576 CA ASN A 34 4.439 -3.489 10.336 1.00 0.00 C ATOM 577 C ASN A 34 4.380 -2.269 9.410 1.00 0.00 C ATOM 578 O ASN A 34 3.762 -1.261 9.753 1.00 0.00 O ATOM 579 CB ASN A 34 4.383 -3.022 11.796 1.00 0.00 C ATOM 580 CG ASN A 34 3.373 -3.804 12.613 1.00 0.00 C ATOM 581 OD1 ASN A 34 2.295 -4.148 12.127 1.00 0.00 O ATOM 582 ND2 ASN A 34 3.717 -4.090 13.864 1.00 0.00 N ATOM 0 H ASN A 34 6.103 -4.116 9.212 1.00 0.00 H new ATOM 0 HA ASN A 34 3.578 -4.122 10.120 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.370 -3.126 12.246 1.00 0.00 H new ATOM 0 HB3 ASN A 34 4.129 -1.962 11.827 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.078 -4.614 14.462 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.620 -3.786 14.227 1.00 0.00 H new ATOM 589 N TRP A 35 5.010 -2.354 8.240 1.00 0.00 N ATOM 590 CA TRP A 35 4.998 -1.242 7.296 1.00 0.00 C ATOM 591 C TRP A 35 5.325 -1.712 5.882 1.00 0.00 C ATOM 592 O TRP A 35 6.432 -2.175 5.615 1.00 0.00 O ATOM 593 CB TRP A 35 5.998 -0.169 7.734 1.00 0.00 C ATOM 594 CG TRP A 35 5.380 1.183 7.914 1.00 0.00 C ATOM 595 CD1 TRP A 35 4.324 1.702 7.222 1.00 0.00 C ATOM 596 CD2 TRP A 35 5.784 2.192 8.847 1.00 0.00 C ATOM 597 NE1 TRP A 35 4.045 2.971 7.668 1.00 0.00 N ATOM 598 CE2 TRP A 35 4.928 3.295 8.665 1.00 0.00 C ATOM 599 CE3 TRP A 35 6.785 2.269 9.819 1.00 0.00 C ATOM 600 CZ2 TRP A 35 5.044 4.460 9.420 1.00 0.00 C ATOM 601 CZ3 TRP A 35 6.900 3.426 10.567 1.00 0.00 C ATOM 602 CH2 TRP A 35 6.033 4.507 10.364 1.00 0.00 C ATOM 0 H TRP A 35 5.530 -3.173 7.926 1.00 0.00 H new ATOM 0 HA TRP A 35 3.994 -0.818 7.289 1.00 0.00 H new ATOM 0 HB2 TRP A 35 6.461 -0.476 8.672 1.00 0.00 H new ATOM 0 HB3 TRP A 35 6.794 -0.101 6.992 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.786 1.190 6.438 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.302 3.574 7.315 1.00 0.00 H new ATOM 0 HE3 TRP A 35 7.457 1.439 9.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 4.377 5.296 9.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 7.671 3.497 11.320 1.00 0.00 H new ATOM 0 HH2 TRP A 35 6.148 5.397 10.966 1.00 0.00 H new ATOM 613 N LEU A 36 4.358 -1.585 4.978 1.00 0.00 N ATOM 614 CA LEU A 36 4.540 -1.988 3.600 1.00 0.00 C ATOM 615 C LEU A 36 4.916 -0.796 2.726 1.00 0.00 C ATOM 616 O LEU A 36 4.452 0.319 2.955 1.00 0.00 O ATOM 617 CB LEU A 36 3.249 -2.602 3.094 1.00 0.00 C ATOM 618 CG LEU A 36 3.335 -3.209 1.708 1.00 0.00 C ATOM 619 CD1 LEU A 36 3.779 -4.657 1.811 1.00 0.00 C ATOM 620 CD2 LEU A 36 1.992 -3.091 1.010 1.00 0.00 C ATOM 0 H LEU A 36 3.435 -1.202 5.184 1.00 0.00 H new ATOM 0 HA LEU A 36 5.351 -2.715 3.550 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.931 -3.374 3.795 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.474 -1.835 3.092 1.00 0.00 H new ATOM 0 HG LEU A 36 4.072 -2.669 1.114 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.840 -5.091 0.813 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.758 -4.704 2.288 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.058 -5.217 2.407 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.060 -3.529 0.014 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.234 -3.619 1.588 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.717 -2.040 0.926 1.00 0.00 H new ATOM 632 N GLU A 37 5.749 -1.038 1.719 1.00 0.00 N ATOM 633 CA GLU A 37 6.175 0.021 0.810 1.00 0.00 C ATOM 634 C GLU A 37 5.553 -0.164 -0.570 1.00 0.00 C ATOM 635 O GLU A 37 5.505 -1.276 -1.096 1.00 0.00 O ATOM 636 CB GLU A 37 7.699 0.044 0.696 1.00 0.00 C ATOM 637 CG GLU A 37 8.230 1.203 -0.131 1.00 0.00 C ATOM 638 CD GLU A 37 8.896 0.748 -1.416 1.00 0.00 C ATOM 639 OE1 GLU A 37 8.250 0.012 -2.191 1.00 0.00 O ATOM 640 OE2 GLU A 37 10.064 1.127 -1.646 1.00 0.00 O ATOM 0 H GLU A 37 6.142 -1.956 1.512 1.00 0.00 H new ATOM 0 HA GLU A 37 5.835 0.973 1.218 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.129 0.095 1.696 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.036 -0.893 0.252 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.409 1.879 -0.371 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.946 1.770 0.464 1.00 0.00 H new ATOM 647 N GLY A 38 5.077 0.933 -1.153 1.00 0.00 N ATOM 648 CA GLY A 38 4.464 0.867 -2.467 1.00 0.00 C ATOM 649 C GLY A 38 4.529 2.190 -3.206 1.00 0.00 C ATOM 650 O GLY A 38 5.000 3.189 -2.663 1.00 0.00 O ATOM 0 H GLY A 38 5.105 1.865 -0.739 1.00 0.00 H new ATOM 0 HA2 GLY A 38 4.963 0.099 -3.059 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.422 0.563 -2.363 1.00 0.00 H new ATOM 654 N GLU A 39 4.056 2.194 -4.447 1.00 0.00 N ATOM 655 CA GLU A 39 4.062 3.402 -5.264 1.00 0.00 C ATOM 656 C GLU A 39 2.832 3.458 -6.164 1.00 0.00 C ATOM 657 O GLU A 39 2.140 2.457 -6.349 1.00 0.00 O ATOM 658 CB GLU A 39 5.333 3.467 -6.116 1.00 0.00 C ATOM 659 CG GLU A 39 5.760 2.123 -6.685 1.00 0.00 C ATOM 660 CD GLU A 39 4.911 1.692 -7.864 1.00 0.00 C ATOM 661 OE1 GLU A 39 3.811 1.147 -7.637 1.00 0.00 O ATOM 662 OE2 GLU A 39 5.347 1.898 -9.016 1.00 0.00 O ATOM 0 H GLU A 39 3.663 1.374 -4.910 1.00 0.00 H new ATOM 0 HA GLU A 39 4.040 4.260 -4.592 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.173 4.165 -6.938 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.145 3.869 -5.510 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.804 2.179 -6.995 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.700 1.366 -5.903 1.00 0.00 H new ATOM 669 N HIS A 40 2.566 4.635 -6.719 1.00 0.00 N ATOM 670 CA HIS A 40 1.420 4.823 -7.600 1.00 0.00 C ATOM 671 C HIS A 40 1.740 5.833 -8.698 1.00 0.00 C ATOM 672 O HIS A 40 2.151 6.958 -8.418 1.00 0.00 O ATOM 673 CB HIS A 40 0.205 5.293 -6.798 1.00 0.00 C ATOM 674 CG HIS A 40 -1.101 5.028 -7.480 1.00 0.00 C ATOM 675 ND1 HIS A 40 -2.162 5.908 -7.442 1.00 0.00 N ATOM 676 CD2 HIS A 40 -1.515 3.974 -8.223 1.00 0.00 C ATOM 677 CE1 HIS A 40 -3.172 5.406 -8.130 1.00 0.00 C ATOM 678 NE2 HIS A 40 -2.805 4.235 -8.615 1.00 0.00 N ATOM 0 H HIS A 40 3.129 5.473 -6.574 1.00 0.00 H new ATOM 0 HA HIS A 40 1.190 3.865 -8.066 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.206 4.796 -5.828 1.00 0.00 H new ATOM 0 HB3 HIS A 40 0.296 6.363 -6.609 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -0.938 3.093 -8.462 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.135 5.875 -8.271 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.385 3.623 -9.188 1.00 0.00 H new ATOM 687 N HIS A 41 1.549 5.418 -9.948 1.00 0.00 N ATOM 688 CA HIS A 41 1.812 6.278 -11.101 1.00 0.00 C ATOM 689 C HIS A 41 3.167 6.973 -10.982 1.00 0.00 C ATOM 690 O HIS A 41 3.297 8.159 -11.289 1.00 0.00 O ATOM 691 CB HIS A 41 0.694 7.313 -11.266 1.00 0.00 C ATOM 692 CG HIS A 41 0.630 8.321 -10.160 1.00 0.00 C ATOM 693 ND1 HIS A 41 1.390 9.472 -10.144 1.00 0.00 N ATOM 694 CD2 HIS A 41 -0.113 8.349 -9.028 1.00 0.00 C ATOM 695 CE1 HIS A 41 1.118 10.163 -9.051 1.00 0.00 C ATOM 696 NE2 HIS A 41 0.209 9.503 -8.358 1.00 0.00 N ATOM 0 H HIS A 41 1.211 4.486 -10.190 1.00 0.00 H new ATOM 0 HA HIS A 41 1.838 5.644 -11.988 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.833 7.835 -12.212 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -0.262 6.793 -11.326 1.00 0.00 H new ATOM 0 HD1 HIS A 41 2.058 9.747 -10.864 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -0.826 7.602 -8.711 1.00 0.00 H new ATOM 0 HE1 HIS A 41 1.563 11.107 -8.772 1.00 0.00 H new ATOM 705 N GLY A 42 4.175 6.226 -10.543 1.00 0.00 N ATOM 706 CA GLY A 42 5.508 6.784 -10.399 1.00 0.00 C ATOM 707 C GLY A 42 5.731 7.467 -9.061 1.00 0.00 C ATOM 708 O GLY A 42 6.863 7.804 -8.716 1.00 0.00 O ATOM 0 H GLY A 42 4.093 5.243 -10.284 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.243 5.988 -10.520 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.682 7.503 -11.200 1.00 0.00 H new ATOM 712 N ARG A 43 4.657 7.672 -8.303 1.00 0.00 N ATOM 713 CA ARG A 43 4.761 8.315 -6.998 1.00 0.00 C ATOM 714 C ARG A 43 4.957 7.277 -5.899 1.00 0.00 C ATOM 715 O ARG A 43 4.579 6.116 -6.056 1.00 0.00 O ATOM 716 CB ARG A 43 3.512 9.151 -6.711 1.00 0.00 C ATOM 717 CG ARG A 43 3.807 10.467 -6.007 1.00 0.00 C ATOM 718 CD ARG A 43 3.991 10.272 -4.509 1.00 0.00 C ATOM 719 NE ARG A 43 3.285 11.289 -3.733 1.00 0.00 N ATOM 720 CZ ARG A 43 3.768 12.507 -3.492 1.00 0.00 C ATOM 721 NH1 ARG A 43 4.953 12.866 -3.969 1.00 0.00 N ATOM 722 NH2 ARG A 43 3.062 13.369 -2.773 1.00 0.00 N ATOM 0 H ARG A 43 3.710 7.403 -8.569 1.00 0.00 H new ATOM 0 HA ARG A 43 5.629 8.973 -7.014 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.000 9.358 -7.651 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.827 8.566 -6.097 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.707 10.913 -6.430 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.991 11.167 -6.186 1.00 0.00 H new ATOM 0 HD2 ARG A 43 3.629 9.284 -4.225 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.053 10.304 -4.267 1.00 0.00 H new ATOM 0 HE ARG A 43 2.368 11.052 -3.353 1.00 0.00 H new ATOM 0 HH11 ARG A 43 5.500 12.208 -4.524 1.00 0.00 H new ATOM 0 HH12 ARG A 43 5.317 13.800 -3.781 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.150 13.099 -2.405 1.00 0.00 H new ATOM 0 HH22 ARG A 43 3.431 14.302 -2.588 1.00 0.00 H new ATOM 736 N LEU A 44 5.552 7.698 -4.789 1.00 0.00 N ATOM 737 CA LEU A 44 5.799 6.798 -3.670 1.00 0.00 C ATOM 738 C LEU A 44 4.714 6.935 -2.607 1.00 0.00 C ATOM 739 O LEU A 44 4.410 8.036 -2.149 1.00 0.00 O ATOM 740 CB LEU A 44 7.172 7.080 -3.056 1.00 0.00 C ATOM 741 CG LEU A 44 8.278 6.116 -3.486 1.00 0.00 C ATOM 742 CD1 LEU A 44 9.557 6.875 -3.805 1.00 0.00 C ATOM 743 CD2 LEU A 44 8.528 5.075 -2.405 1.00 0.00 C ATOM 0 H LEU A 44 5.872 8.655 -4.640 1.00 0.00 H new ATOM 0 HA LEU A 44 5.780 5.776 -4.049 1.00 0.00 H new ATOM 0 HB2 LEU A 44 7.471 8.094 -3.320 1.00 0.00 H new ATOM 0 HB3 LEU A 44 7.082 7.047 -1.970 1.00 0.00 H new ATOM 0 HG LEU A 44 7.952 5.601 -4.390 1.00 0.00 H new ATOM 0 HD11 LEU A 44 10.332 6.171 -4.109 1.00 0.00 H new ATOM 0 HD12 LEU A 44 9.369 7.580 -4.615 1.00 0.00 H new ATOM 0 HD13 LEU A 44 9.888 7.419 -2.920 1.00 0.00 H new ATOM 0 HD21 LEU A 44 9.318 4.397 -2.728 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.831 5.573 -1.484 1.00 0.00 H new ATOM 0 HD23 LEU A 44 7.614 4.508 -2.227 1.00 0.00 H new ATOM 755 N GLY A 45 4.137 5.803 -2.219 1.00 0.00 N ATOM 756 CA GLY A 45 3.094 5.805 -1.211 1.00 0.00 C ATOM 757 C GLY A 45 3.200 4.616 -0.280 1.00 0.00 C ATOM 758 O GLY A 45 3.019 3.473 -0.699 1.00 0.00 O ATOM 0 H GLY A 45 4.374 4.881 -2.586 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.153 6.726 -0.631 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.119 5.797 -1.699 1.00 0.00 H new ATOM 762 N ILE A 46 3.509 4.882 0.983 1.00 0.00 N ATOM 763 CA ILE A 46 3.655 3.822 1.968 1.00 0.00 C ATOM 764 C ILE A 46 2.595 3.925 3.062 1.00 0.00 C ATOM 765 O ILE A 46 2.165 5.018 3.430 1.00 0.00 O ATOM 766 CB ILE A 46 5.064 3.879 2.591 1.00 0.00 C ATOM 767 CG1 ILE A 46 6.111 3.790 1.480 1.00 0.00 C ATOM 768 CG2 ILE A 46 5.268 2.771 3.619 1.00 0.00 C ATOM 769 CD1 ILE A 46 7.528 3.682 1.988 1.00 0.00 C ATOM 0 H ILE A 46 3.663 5.822 1.347 1.00 0.00 H new ATOM 0 HA ILE A 46 3.518 2.867 1.460 1.00 0.00 H new ATOM 0 HB ILE A 46 5.174 4.827 3.118 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.892 2.924 0.855 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.029 4.671 0.844 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.272 2.843 4.037 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.534 2.876 4.418 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.144 1.801 3.138 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.214 3.623 1.143 1.00 0.00 H new ATOM 0 HD12 ILE A 46 7.767 4.560 2.589 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.628 2.785 2.600 1.00 0.00 H new ATOM 781 N PHE A 47 2.184 2.770 3.577 1.00 0.00 N ATOM 782 CA PHE A 47 1.179 2.704 4.631 1.00 0.00 C ATOM 783 C PHE A 47 1.249 1.356 5.346 1.00 0.00 C ATOM 784 O PHE A 47 1.650 0.354 4.754 1.00 0.00 O ATOM 785 CB PHE A 47 -0.221 2.917 4.051 1.00 0.00 C ATOM 786 CG PHE A 47 -0.438 2.228 2.732 1.00 0.00 C ATOM 787 CD1 PHE A 47 -0.526 0.847 2.663 1.00 0.00 C ATOM 788 CD2 PHE A 47 -0.553 2.963 1.563 1.00 0.00 C ATOM 789 CE1 PHE A 47 -0.724 0.211 1.451 1.00 0.00 C ATOM 790 CE2 PHE A 47 -0.752 2.333 0.349 1.00 0.00 C ATOM 791 CZ PHE A 47 -0.837 0.955 0.293 1.00 0.00 C ATOM 0 H PHE A 47 2.535 1.860 3.278 1.00 0.00 H new ATOM 0 HA PHE A 47 1.383 3.497 5.351 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -0.960 2.556 4.766 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -0.395 3.986 3.926 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -0.439 0.261 3.566 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.486 4.040 1.601 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -0.790 -0.866 1.410 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.841 2.917 -0.555 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.992 0.461 -0.655 1.00 0.00 H new ATOM 801 N PRO A 48 0.860 1.308 6.631 1.00 0.00 N ATOM 802 CA PRO A 48 0.887 0.067 7.411 1.00 0.00 C ATOM 803 C PRO A 48 0.135 -1.065 6.718 1.00 0.00 C ATOM 804 O PRO A 48 -0.980 -0.877 6.231 1.00 0.00 O ATOM 805 CB PRO A 48 0.193 0.450 8.721 1.00 0.00 C ATOM 806 CG PRO A 48 0.373 1.925 8.831 1.00 0.00 C ATOM 807 CD PRO A 48 0.368 2.451 7.422 1.00 0.00 C ATOM 0 HA PRO A 48 1.902 -0.306 7.549 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -0.863 0.181 8.702 1.00 0.00 H new ATOM 0 HB3 PRO A 48 0.639 -0.067 9.571 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -0.429 2.373 9.417 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.309 2.167 9.334 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.631 2.756 7.110 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.015 3.322 7.316 1.00 0.00 H new ATOM 815 N ALA A 49 0.755 -2.240 6.675 1.00 0.00 N ATOM 816 CA ALA A 49 0.149 -3.404 6.040 1.00 0.00 C ATOM 817 C ALA A 49 -1.081 -3.882 6.808 1.00 0.00 C ATOM 818 O ALA A 49 -1.941 -4.568 6.254 1.00 0.00 O ATOM 819 CB ALA A 49 1.168 -4.527 5.923 1.00 0.00 C ATOM 0 H ALA A 49 1.678 -2.411 7.073 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.176 -3.111 5.042 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.704 -5.391 5.447 1.00 0.00 H new ATOM 0 HB2 ALA A 49 2.012 -4.191 5.321 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.519 -4.805 6.917 1.00 0.00 H new ATOM 825 N ASN A 50 -1.157 -3.521 8.085 1.00 0.00 N ATOM 826 CA ASN A 50 -2.280 -3.919 8.928 1.00 0.00 C ATOM 827 C ASN A 50 -3.591 -3.297 8.447 1.00 0.00 C ATOM 828 O ASN A 50 -4.672 -3.725 8.853 1.00 0.00 O ATOM 829 CB ASN A 50 -2.015 -3.519 10.382 1.00 0.00 C ATOM 830 CG ASN A 50 -1.609 -4.699 11.242 1.00 0.00 C ATOM 831 OD1 ASN A 50 -0.429 -5.035 11.339 1.00 0.00 O ATOM 832 ND2 ASN A 50 -2.588 -5.337 11.873 1.00 0.00 N ATOM 0 H ASN A 50 -0.454 -2.954 8.559 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.378 -5.003 8.862 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.229 -2.765 10.411 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -2.912 -3.061 10.799 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -2.375 -6.139 12.466 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -3.553 -5.025 11.765 1.00 0.00 H new ATOM 839 N TYR A 51 -3.495 -2.286 7.588 1.00 0.00 N ATOM 840 CA TYR A 51 -4.682 -1.614 7.069 1.00 0.00 C ATOM 841 C TYR A 51 -4.891 -1.914 5.586 1.00 0.00 C ATOM 842 O TYR A 51 -5.504 -1.124 4.868 1.00 0.00 O ATOM 843 CB TYR A 51 -4.573 -0.104 7.286 1.00 0.00 C ATOM 844 CG TYR A 51 -5.268 0.379 8.540 1.00 0.00 C ATOM 845 CD1 TYR A 51 -4.604 0.401 9.760 1.00 0.00 C ATOM 846 CD2 TYR A 51 -6.587 0.811 8.503 1.00 0.00 C ATOM 847 CE1 TYR A 51 -5.236 0.841 10.908 1.00 0.00 C ATOM 848 CE2 TYR A 51 -7.226 1.252 9.647 1.00 0.00 C ATOM 849 CZ TYR A 51 -6.546 1.265 10.846 1.00 0.00 C ATOM 850 OH TYR A 51 -7.179 1.703 11.987 1.00 0.00 O ATOM 0 H TYR A 51 -2.612 -1.915 7.238 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.545 -1.995 7.615 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.520 0.173 7.335 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -4.998 0.410 6.424 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -3.578 0.069 9.812 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -7.123 0.802 7.565 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.706 0.852 11.849 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.253 1.585 9.601 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.098 1.967 11.771 1.00 0.00 H new ATOM 860 N VAL A 52 -4.384 -3.056 5.132 1.00 0.00 N ATOM 861 CA VAL A 52 -4.528 -3.448 3.732 1.00 0.00 C ATOM 862 C VAL A 52 -4.438 -4.961 3.573 1.00 0.00 C ATOM 863 O VAL A 52 -4.021 -5.670 4.490 1.00 0.00 O ATOM 864 CB VAL A 52 -3.458 -2.791 2.826 1.00 0.00 C ATOM 865 CG1 VAL A 52 -4.107 -2.157 1.602 1.00 0.00 C ATOM 866 CG2 VAL A 52 -2.639 -1.764 3.594 1.00 0.00 C ATOM 0 H VAL A 52 -3.872 -3.724 5.709 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.513 -3.100 3.420 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.778 -3.574 2.490 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.339 -1.701 0.978 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.631 -2.923 1.030 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -4.816 -1.393 1.921 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.897 -1.321 2.930 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.298 -0.983 3.974 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.135 -2.251 4.429 1.00 0.00 H new ATOM 876 N GLU A 53 -4.822 -5.447 2.398 1.00 0.00 N ATOM 877 CA GLU A 53 -4.775 -6.873 2.107 1.00 0.00 C ATOM 878 C GLU A 53 -3.782 -7.152 0.985 1.00 0.00 C ATOM 879 O GLU A 53 -3.921 -6.632 -0.123 1.00 0.00 O ATOM 880 CB GLU A 53 -6.164 -7.384 1.717 1.00 0.00 C ATOM 881 CG GLU A 53 -7.017 -7.792 2.907 1.00 0.00 C ATOM 882 CD GLU A 53 -6.998 -9.288 3.151 1.00 0.00 C ATOM 883 OE1 GLU A 53 -6.012 -9.781 3.738 1.00 0.00 O ATOM 884 OE2 GLU A 53 -7.969 -9.966 2.755 1.00 0.00 O ATOM 0 H GLU A 53 -5.170 -4.872 1.631 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.448 -7.398 3.005 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.684 -6.607 1.157 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.054 -8.238 1.049 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -6.660 -7.277 3.799 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.044 -7.467 2.742 1.00 0.00 H new ATOM 891 N VAL A 54 -2.778 -7.969 1.278 1.00 0.00 N ATOM 892 CA VAL A 54 -1.761 -8.308 0.292 1.00 0.00 C ATOM 893 C VAL A 54 -2.189 -9.502 -0.554 1.00 0.00 C ATOM 894 O VAL A 54 -2.337 -10.614 -0.045 1.00 0.00 O ATOM 895 CB VAL A 54 -0.412 -8.628 0.964 1.00 0.00 C ATOM 896 CG1 VAL A 54 0.684 -8.779 -0.081 1.00 0.00 C ATOM 897 CG2 VAL A 54 -0.050 -7.552 1.976 1.00 0.00 C ATOM 0 H VAL A 54 -2.647 -8.408 2.189 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.642 -7.436 -0.350 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.508 -9.575 1.495 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.629 -9.005 0.413 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.428 -9.590 -0.762 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.781 -7.850 -0.643 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.906 -7.796 2.440 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.027 -6.589 1.471 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.823 -7.499 2.743 1.00 0.00 H new ATOM 907 N LEU A 55 -2.385 -9.268 -1.848 1.00 0.00 N ATOM 908 CA LEU A 55 -2.795 -10.328 -2.762 1.00 0.00 C ATOM 909 C LEU A 55 -2.738 -9.855 -4.212 1.00 0.00 C ATOM 910 O LEU A 55 -3.731 -9.369 -4.754 1.00 0.00 O ATOM 911 CB LEU A 55 -4.209 -10.806 -2.423 1.00 0.00 C ATOM 912 CG LEU A 55 -5.234 -9.692 -2.200 1.00 0.00 C ATOM 913 CD1 LEU A 55 -6.124 -9.530 -3.423 1.00 0.00 C ATOM 914 CD2 LEU A 55 -6.074 -9.979 -0.963 1.00 0.00 C ATOM 0 H LEU A 55 -2.267 -8.355 -2.287 1.00 0.00 H new ATOM 0 HA LEU A 55 -2.100 -11.160 -2.645 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.562 -11.448 -3.230 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.162 -11.421 -1.524 1.00 0.00 H new ATOM 0 HG LEU A 55 -4.695 -8.758 -2.042 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -6.846 -8.733 -3.245 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -5.511 -9.277 -4.288 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.654 -10.463 -3.614 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.797 -9.176 -0.820 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.602 -10.924 -1.093 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.425 -10.043 -0.089 1.00 0.00 H new ATOM 926 N PRO A 56 -1.570 -9.993 -4.863 1.00 0.00 N ATOM 927 CA PRO A 56 -1.390 -9.578 -6.258 1.00 0.00 C ATOM 928 C PRO A 56 -2.455 -10.166 -7.178 1.00 0.00 C ATOM 929 O PRO A 56 -3.014 -11.226 -6.898 1.00 0.00 O ATOM 930 CB PRO A 56 -0.009 -10.132 -6.619 1.00 0.00 C ATOM 931 CG PRO A 56 0.711 -10.232 -5.320 1.00 0.00 C ATOM 932 CD PRO A 56 -0.335 -10.564 -4.291 1.00 0.00 C ATOM 0 HA PRO A 56 -1.475 -8.498 -6.376 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.087 -11.105 -7.104 1.00 0.00 H new ATOM 0 HB3 PRO A 56 0.514 -9.472 -7.311 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.480 -11.004 -5.358 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.212 -9.295 -5.079 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -0.422 -11.640 -4.139 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -0.100 -10.124 -3.322 1.00 0.00 H new ATOM 940 N LEU A 57 -2.732 -9.470 -8.276 1.00 0.00 N ATOM 941 CA LEU A 57 -3.731 -9.925 -9.237 1.00 0.00 C ATOM 942 C LEU A 57 -3.065 -10.496 -10.485 1.00 0.00 C ATOM 943 O LEU A 57 -3.020 -9.846 -11.530 1.00 0.00 O ATOM 944 CB LEU A 57 -4.659 -8.772 -9.624 1.00 0.00 C ATOM 945 CG LEU A 57 -5.431 -8.143 -8.462 1.00 0.00 C ATOM 946 CD1 LEU A 57 -4.683 -6.936 -7.917 1.00 0.00 C ATOM 947 CD2 LEU A 57 -6.832 -7.749 -8.904 1.00 0.00 C ATOM 0 H LEU A 57 -2.279 -8.590 -8.522 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.318 -10.714 -8.767 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.066 -7.996 -10.109 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.375 -9.134 -10.362 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.518 -8.882 -7.665 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.246 -6.501 -7.091 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.700 -7.247 -7.562 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.565 -6.194 -8.707 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -7.366 -7.303 -8.065 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -6.767 -7.027 -9.718 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.368 -8.634 -9.247 1.00 0.00 H new