USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 422 hydrogens (10 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 73:sc= 0.728 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -2.35 K(o=-2.4,f=-1.1) USER MOD Single : A 25 LYS NZ :NH3+ -163:sc= -0.248 (180deg=-0.547) USER MOD Single : A 31 LYS NZ :NH3+ -159:sc= -0.0209 (180deg=-0.488) USER MOD Single : A 32 SER OG : rot 78:sc= 1.03 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.501 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -3.64! C(o=-3.6!,f=-4.1!) USER MOD Single : A 40 LYS NZ :NH3+ 147:sc= -3.39! (180deg=-4.9!) USER MOD Single : A 45 ASN : amide:sc= -8.53! C(o=-8.5!,f=-14!) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -10.890 -4.570 1.754 1.00 0.00 N HETATM 2 CN FME A 1 -10.407 -4.381 2.977 1.00 0.00 C HETATM 3 O1 FME A 1 -9.419 -3.676 3.188 1.00 0.00 O HETATM 4 CA FME A 1 -10.262 -3.946 0.598 1.00 0.00 C HETATM 5 CB FME A 1 -10.847 -4.514 -0.697 1.00 0.00 C HETATM 6 CG FME A 1 -9.990 -4.059 -1.879 1.00 0.00 C HETATM 7 SD FME A 1 -8.550 -5.145 -2.022 1.00 0.00 S HETATM 8 CE FME A 1 -7.956 -4.539 -3.621 1.00 0.00 C HETATM 9 C FME A 1 -10.476 -2.438 0.623 1.00 0.00 C HETATM 10 O FME A 1 -9.522 -1.665 0.533 1.00 0.00 O HETATM 0 HG3 FME A 1 -10.574 -4.086 -2.799 1.00 0.00 H new HETATM 0 HG2 FME A 1 -9.670 -3.027 -1.735 1.00 0.00 H new HETATM 0 HE3 FME A 1 -7.056 -5.084 -3.905 1.00 0.00 H new HETATM 0 HE2 FME A 1 -8.726 -4.691 -4.377 1.00 0.00 H new HETATM 0 HE1 FME A 1 -7.727 -3.476 -3.545 1.00 0.00 H new HETATM 0 HCN FME A 1 -10.900 -4.865 3.820 1.00 0.00 H new HETATM 0 HB3 FME A 1 -10.875 -5.603 -0.651 1.00 0.00 H new HETATM 0 HB2 FME A 1 -11.875 -4.174 -0.826 1.00 0.00 H new HETATM 0 HA FME A 1 -9.194 -4.159 0.638 1.00 0.00 H new HETATM 0 H FME A 1 -11.712 -5.160 1.623 1.00 0.00 H new ATOM 21 N ALA A 2 -11.736 -2.021 0.744 1.00 0.00 N ATOM 22 CA ALA A 2 -12.050 -0.596 0.774 1.00 0.00 C ATOM 23 C ALA A 2 -11.406 0.076 1.980 1.00 0.00 C ATOM 24 O ALA A 2 -10.882 1.183 1.877 1.00 0.00 O ATOM 25 CB ALA A 2 -13.562 -0.391 0.832 1.00 0.00 C ATOM 0 H ALA A 2 -12.543 -2.640 0.822 1.00 0.00 H new ATOM 0 HA ALA A 2 -11.654 -0.145 -0.136 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.784 0.676 0.854 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.024 -0.840 -0.047 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.959 -0.863 1.731 1.00 0.00 H new ATOM 31 N GLY A 3 -11.444 -0.601 3.122 1.00 0.00 N ATOM 32 CA GLY A 3 -10.852 -0.055 4.337 1.00 0.00 C ATOM 33 C GLY A 3 -9.344 0.161 4.141 1.00 0.00 C ATOM 34 O GLY A 3 -8.793 1.172 4.566 1.00 0.00 O ATOM 0 H GLY A 3 -11.874 -1.519 3.232 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.332 0.890 4.591 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.024 -0.735 5.171 1.00 0.00 H new ATOM 38 N LEU A 4 -8.694 -0.799 3.477 1.00 0.00 N ATOM 39 CA LEU A 4 -7.248 -0.725 3.209 1.00 0.00 C ATOM 40 C LEU A 4 -6.920 0.485 2.345 1.00 0.00 C ATOM 41 O LEU A 4 -5.961 1.222 2.613 1.00 0.00 O ATOM 42 CB LEU A 4 -6.812 -2.016 2.480 1.00 0.00 C ATOM 43 CG LEU A 4 -5.326 -1.971 2.065 1.00 0.00 C ATOM 44 CD1 LEU A 4 -5.108 -1.031 0.860 1.00 0.00 C ATOM 45 CD2 LEU A 4 -4.476 -1.522 3.261 1.00 0.00 C ATOM 0 H LEU A 4 -9.144 -1.639 3.113 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.714 -0.625 4.154 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.981 -2.874 3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.432 -2.160 1.595 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.019 -2.971 1.758 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.051 -1.021 0.592 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.694 -1.385 0.012 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.425 -0.022 1.124 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.426 -1.490 2.970 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.794 -0.530 3.582 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.603 -2.227 4.083 1.00 0.00 H new ATOM 57 N LEU A 5 -7.723 0.676 1.305 1.00 0.00 N ATOM 58 CA LEU A 5 -7.527 1.790 0.388 1.00 0.00 C ATOM 59 C LEU A 5 -7.690 3.110 1.126 1.00 0.00 C ATOM 60 O LEU A 5 -6.900 4.037 0.948 1.00 0.00 O ATOM 61 CB LEU A 5 -8.566 1.714 -0.732 1.00 0.00 C ATOM 62 CG LEU A 5 -8.300 0.488 -1.620 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.454 0.314 -2.612 1.00 0.00 C ATOM 64 CD2 LEU A 5 -6.987 0.672 -2.395 1.00 0.00 C ATOM 0 H LEU A 5 -8.514 0.074 1.077 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.522 1.732 -0.030 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.567 1.653 -0.306 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.530 2.622 -1.333 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.221 -0.396 -0.988 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.265 -0.556 -3.241 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.386 0.170 -2.065 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.534 1.204 -3.237 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.808 -0.202 -3.021 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.057 1.560 -3.023 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.163 0.789 -1.692 1.00 0.00 H new ATOM 76 N ARG A 6 -8.720 3.187 1.963 1.00 0.00 N ATOM 77 CA ARG A 6 -8.976 4.402 2.725 1.00 0.00 C ATOM 78 C ARG A 6 -7.776 4.730 3.601 1.00 0.00 C ATOM 79 O ARG A 6 -7.363 5.881 3.686 1.00 0.00 O ATOM 80 CB ARG A 6 -10.197 4.222 3.628 1.00 0.00 C ATOM 81 CG ARG A 6 -10.567 5.566 4.287 1.00 0.00 C ATOM 82 CD ARG A 6 -11.156 5.318 5.677 1.00 0.00 C ATOM 83 NE ARG A 6 -12.401 4.568 5.565 1.00 0.00 N ATOM 84 CZ ARG A 6 -13.048 4.144 6.643 1.00 0.00 C ATOM 85 NH1 ARG A 6 -14.172 3.485 6.520 1.00 0.00 N ATOM 86 NH2 ARG A 6 -12.552 4.377 7.824 1.00 0.00 N ATOM 0 H ARG A 6 -9.384 2.431 2.129 1.00 0.00 H new ATOM 0 HA ARG A 6 -9.158 5.211 2.018 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.039 3.849 3.045 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.986 3.477 4.395 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.683 6.199 4.364 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.287 6.099 3.667 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.443 4.766 6.290 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -11.338 6.268 6.178 1.00 0.00 H new ATOM 0 HE ARG A 6 -12.782 4.365 4.641 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -14.553 3.296 5.593 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -14.667 3.161 7.351 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.671 4.883 7.916 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.044 4.054 8.657 1.00 0.00 H new ATOM 100 N PHE A 7 -7.251 3.716 4.270 1.00 0.00 N ATOM 101 CA PHE A 7 -6.116 3.905 5.152 1.00 0.00 C ATOM 102 C PHE A 7 -4.918 4.450 4.386 1.00 0.00 C ATOM 103 O PHE A 7 -4.236 5.386 4.840 1.00 0.00 O ATOM 104 CB PHE A 7 -5.744 2.568 5.796 1.00 0.00 C ATOM 105 CG PHE A 7 -4.609 2.751 6.771 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.297 2.459 6.377 1.00 0.00 C ATOM 107 CD2 PHE A 7 -4.869 3.188 8.073 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.246 2.602 7.288 1.00 0.00 C ATOM 109 CE2 PHE A 7 -3.817 3.336 8.984 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.505 3.041 8.592 1.00 0.00 C ATOM 0 H PHE A 7 -7.593 2.757 4.218 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.391 4.626 5.922 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.610 2.152 6.311 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.457 1.853 5.025 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.097 2.124 5.370 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.881 3.411 8.376 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.235 2.374 6.986 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.017 3.678 9.989 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.693 3.152 9.296 1.00 0.00 H new ATOM 120 N LEU A 8 -4.650 3.857 3.231 1.00 0.00 N ATOM 121 CA LEU A 8 -3.522 4.299 2.442 1.00 0.00 C ATOM 122 C LEU A 8 -3.714 5.746 2.015 1.00 0.00 C ATOM 123 O LEU A 8 -2.768 6.525 2.060 1.00 0.00 O ATOM 124 CB LEU A 8 -3.336 3.403 1.215 1.00 0.00 C ATOM 125 CG LEU A 8 -2.580 2.122 1.604 1.00 0.00 C ATOM 126 CD1 LEU A 8 -2.576 1.157 0.402 1.00 0.00 C ATOM 127 CD2 LEU A 8 -1.118 2.461 2.022 1.00 0.00 C ATOM 0 H LEU A 8 -5.187 3.087 2.831 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.624 4.230 3.056 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.307 3.147 0.792 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.784 3.940 0.444 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.078 1.651 2.452 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.042 0.245 0.669 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.602 0.910 0.130 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.081 1.633 -0.445 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.596 1.544 2.295 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.603 2.938 1.188 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.131 3.138 2.876 1.00 0.00 H new ATOM 139 N LEU A 9 -4.925 6.087 1.602 1.00 0.00 N ATOM 140 CA LEU A 9 -5.212 7.446 1.164 1.00 0.00 C ATOM 141 C LEU A 9 -5.021 8.433 2.315 1.00 0.00 C ATOM 142 O LEU A 9 -4.429 9.497 2.145 1.00 0.00 O ATOM 143 CB LEU A 9 -6.650 7.523 0.643 1.00 0.00 C ATOM 144 CG LEU A 9 -6.794 8.683 -0.348 1.00 0.00 C ATOM 145 CD1 LEU A 9 -8.185 8.623 -0.985 1.00 0.00 C ATOM 146 CD2 LEU A 9 -6.607 10.029 0.374 1.00 0.00 C ATOM 0 H LEU A 9 -5.719 5.448 1.561 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.521 7.712 0.364 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.919 6.585 0.157 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.339 7.660 1.476 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.029 8.596 -1.120 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.297 9.445 -1.692 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.305 7.675 -1.509 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.945 8.707 -0.208 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.712 10.844 -0.342 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.362 10.132 1.154 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.614 10.066 0.823 1.00 0.00 H new ATOM 158 N SER A 10 -5.533 8.081 3.490 1.00 0.00 N ATOM 159 CA SER A 10 -5.416 8.965 4.647 1.00 0.00 C ATOM 160 C SER A 10 -3.952 9.227 4.989 1.00 0.00 C ATOM 161 O SER A 10 -3.582 10.347 5.333 1.00 0.00 O ATOM 162 CB SER A 10 -6.108 8.335 5.855 1.00 0.00 C ATOM 163 OG SER A 10 -7.477 8.103 5.544 1.00 0.00 O ATOM 0 H SER A 10 -6.025 7.205 3.666 1.00 0.00 H new ATOM 0 HA SER A 10 -5.894 9.913 4.398 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.619 7.397 6.121 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.026 8.993 6.720 1.00 0.00 H new ATOM 0 HG SER A 10 -7.548 7.348 4.923 1.00 0.00 H new ATOM 169 N LYS A 11 -3.116 8.193 4.898 1.00 0.00 N ATOM 170 CA LYS A 11 -1.697 8.368 5.212 1.00 0.00 C ATOM 171 C LYS A 11 -0.986 9.171 4.124 1.00 0.00 C ATOM 172 O LYS A 11 -0.171 10.051 4.422 1.00 0.00 O ATOM 173 CB LYS A 11 -1.013 7.007 5.385 1.00 0.00 C ATOM 174 CG LYS A 11 -1.631 6.239 6.563 1.00 0.00 C ATOM 175 CD LYS A 11 -1.375 6.986 7.878 1.00 0.00 C ATOM 176 CE LYS A 11 -1.480 6.011 9.050 1.00 0.00 C ATOM 177 NZ LYS A 11 -1.205 6.739 10.322 1.00 0.00 N ATOM 0 H LYS A 11 -3.385 7.250 4.618 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.630 8.922 6.148 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.115 6.424 4.470 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.054 7.149 5.556 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.703 6.121 6.407 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.205 5.237 6.617 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.386 7.445 7.861 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.099 7.792 7.997 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.475 5.566 9.080 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.769 5.194 8.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.276 6.079 11.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.247 7.144 10.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.900 7.503 10.442 1.00 0.00 H new ATOM 191 N GLY A 12 -1.297 8.871 2.870 1.00 0.00 N ATOM 192 CA GLY A 12 -0.688 9.576 1.746 1.00 0.00 C ATOM 193 C GLY A 12 -1.416 9.244 0.443 1.00 0.00 C ATOM 194 O GLY A 12 -2.178 8.279 0.380 1.00 0.00 O ATOM 0 H GLY A 12 -1.965 8.147 2.604 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.721 10.651 1.923 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.363 9.299 1.662 1.00 0.00 H new ATOM 198 N ARG A 13 -1.182 10.047 -0.590 1.00 0.00 N ATOM 199 CA ARG A 13 -1.827 9.830 -1.885 1.00 0.00 C ATOM 200 C ARG A 13 -0.985 8.926 -2.773 1.00 0.00 C ATOM 201 O ARG A 13 -1.513 8.180 -3.597 1.00 0.00 O ATOM 202 CB ARG A 13 -2.043 11.166 -2.594 1.00 0.00 C ATOM 203 CG ARG A 13 -2.785 10.939 -3.913 1.00 0.00 C ATOM 204 CD ARG A 13 -2.996 12.287 -4.602 1.00 0.00 C ATOM 205 NE ARG A 13 -3.849 12.136 -5.775 1.00 0.00 N ATOM 206 CZ ARG A 13 -3.924 13.094 -6.698 1.00 0.00 C ATOM 207 NH1 ARG A 13 -4.698 12.940 -7.735 1.00 0.00 N ATOM 208 NH2 ARG A 13 -3.229 14.191 -6.565 1.00 0.00 N ATOM 0 H ARG A 13 -0.554 10.850 -0.559 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.787 9.348 -1.702 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.615 11.839 -1.955 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.083 11.647 -2.784 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.212 10.272 -4.557 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.745 10.457 -3.727 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.449 12.991 -3.904 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.034 12.705 -4.897 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.397 11.283 -5.891 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.246 12.086 -7.840 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.756 13.673 -8.442 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.626 14.317 -5.752 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.289 14.922 -7.274 1.00 0.00 H new ATOM 222 N ALA A 14 0.329 9.014 -2.609 1.00 0.00 N ATOM 223 CA ALA A 14 1.247 8.211 -3.405 1.00 0.00 C ATOM 224 C ALA A 14 0.988 6.724 -3.188 1.00 0.00 C ATOM 225 O ALA A 14 0.904 5.952 -4.142 1.00 0.00 O ATOM 226 CB ALA A 14 2.692 8.530 -3.014 1.00 0.00 C ATOM 0 H ALA A 14 0.781 9.631 -1.934 1.00 0.00 H new ATOM 0 HA ALA A 14 1.087 8.451 -4.456 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.373 7.926 -3.613 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.892 9.587 -3.192 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.841 8.305 -1.958 1.00 0.00 H new ATOM 232 N LEU A 15 0.866 6.323 -1.930 1.00 0.00 N ATOM 233 CA LEU A 15 0.631 4.923 -1.609 1.00 0.00 C ATOM 234 C LEU A 15 -0.688 4.470 -2.216 1.00 0.00 C ATOM 235 O LEU A 15 -0.797 3.370 -2.750 1.00 0.00 O ATOM 236 CB LEU A 15 0.575 4.726 -0.093 1.00 0.00 C ATOM 237 CG LEU A 15 1.767 5.416 0.590 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.434 5.674 2.059 1.00 0.00 C ATOM 239 CD2 LEU A 15 3.010 4.528 0.485 1.00 0.00 C ATOM 0 H LEU A 15 0.925 6.942 -1.121 1.00 0.00 H new ATOM 0 HA LEU A 15 1.450 4.332 -2.019 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.358 5.132 0.297 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.582 3.661 0.141 1.00 0.00 H new ATOM 0 HG LEU A 15 1.967 6.366 0.095 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.279 6.163 2.543 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.556 6.316 2.126 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.229 4.727 2.557 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.852 5.022 0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.818 3.573 0.975 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.247 4.356 -0.565 1.00 0.00 H new ATOM 251 N TYR A 16 -1.689 5.331 -2.129 1.00 0.00 N ATOM 252 CA TYR A 16 -3.004 5.017 -2.674 1.00 0.00 C ATOM 253 C TYR A 16 -2.916 4.783 -4.179 1.00 0.00 C ATOM 254 O TYR A 16 -3.450 3.799 -4.701 1.00 0.00 O ATOM 255 CB TYR A 16 -3.959 6.175 -2.373 1.00 0.00 C ATOM 256 CG TYR A 16 -5.275 5.983 -3.099 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.651 6.859 -4.130 1.00 0.00 C ATOM 258 CD2 TYR A 16 -6.124 4.930 -2.736 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.874 6.678 -4.791 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.343 4.752 -3.399 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.716 5.624 -4.425 1.00 0.00 C ATOM 262 OH TYR A 16 -8.915 5.443 -5.079 1.00 0.00 O ATOM 0 H TYR A 16 -1.619 6.249 -1.689 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.379 4.104 -2.210 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.136 6.238 -1.299 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.504 7.118 -2.677 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.999 7.672 -4.414 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.837 4.255 -1.943 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.165 7.353 -5.583 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.997 3.940 -3.117 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.378 4.665 -4.703 1.00 0.00 H new ATOM 272 N ASN A 17 -2.238 5.683 -4.878 1.00 0.00 N ATOM 273 CA ASN A 17 -2.095 5.547 -6.319 1.00 0.00 C ATOM 274 C ASN A 17 -1.396 4.238 -6.648 1.00 0.00 C ATOM 275 O ASN A 17 -1.796 3.530 -7.569 1.00 0.00 O ATOM 276 CB ASN A 17 -1.288 6.717 -6.869 1.00 0.00 C ATOM 277 CG ASN A 17 -1.110 6.580 -8.377 1.00 0.00 C ATOM 278 OD1 ASN A 17 -1.981 6.046 -9.062 1.00 0.00 O ATOM 279 ND2 ASN A 17 -0.025 7.040 -8.938 1.00 0.00 N ATOM 0 H ASN A 17 -1.784 6.504 -4.477 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.084 5.547 -6.778 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.794 7.655 -6.640 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.313 6.754 -6.384 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.102 6.957 -9.947 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.696 7.482 -8.368 1.00 0.00 H new ATOM 286 N TRP A 18 -0.360 3.934 -5.884 1.00 0.00 N ATOM 287 CA TRP A 18 0.393 2.708 -6.092 1.00 0.00 C ATOM 288 C TRP A 18 -0.509 1.483 -5.935 1.00 0.00 C ATOM 289 O TRP A 18 -0.448 0.561 -6.747 1.00 0.00 O ATOM 290 CB TRP A 18 1.542 2.630 -5.079 1.00 0.00 C ATOM 291 CG TRP A 18 2.135 1.255 -5.079 1.00 0.00 C ATOM 292 CD1 TRP A 18 1.936 0.324 -4.119 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.016 0.646 -6.062 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.633 -0.822 -4.455 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.319 -0.672 -5.645 1.00 0.00 C ATOM 296 CE3 TRP A 18 3.576 1.104 -7.266 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.150 -1.504 -6.398 1.00 0.00 C ATOM 298 CZ3 TRP A 18 4.413 0.269 -8.025 1.00 0.00 C ATOM 299 CH2 TRP A 18 4.700 -1.031 -7.592 1.00 0.00 C ATOM 0 H TRP A 18 -0.022 4.516 -5.118 1.00 0.00 H new ATOM 0 HA TRP A 18 0.794 2.718 -7.105 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.308 3.365 -5.328 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.176 2.877 -4.082 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.331 0.454 -3.234 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.640 -1.673 -3.893 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.362 2.105 -7.611 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.366 -2.507 -6.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.838 0.633 -8.949 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.345 -1.667 -8.180 1.00 0.00 H new ATOM 310 N ALA A 19 -1.305 1.470 -4.872 1.00 0.00 N ATOM 311 CA ALA A 19 -2.191 0.341 -4.607 1.00 0.00 C ATOM 312 C ALA A 19 -3.187 0.169 -5.750 1.00 0.00 C ATOM 313 O ALA A 19 -3.476 -0.952 -6.171 1.00 0.00 O ATOM 314 CB ALA A 19 -2.945 0.564 -3.298 1.00 0.00 C ATOM 0 H ALA A 19 -1.356 2.222 -4.184 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.587 -0.563 -4.525 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.604 -0.284 -3.109 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.232 0.660 -2.479 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.538 1.475 -3.371 1.00 0.00 H new ATOM 320 N LYS A 20 -3.706 1.288 -6.243 1.00 0.00 N ATOM 321 CA LYS A 20 -4.667 1.255 -7.340 1.00 0.00 C ATOM 322 C LYS A 20 -4.019 0.707 -8.607 1.00 0.00 C ATOM 323 O LYS A 20 -4.600 -0.127 -9.305 1.00 0.00 O ATOM 324 CB LYS A 20 -5.199 2.665 -7.611 1.00 0.00 C ATOM 325 CG LYS A 20 -6.288 2.596 -8.687 1.00 0.00 C ATOM 326 CD LYS A 20 -6.865 3.992 -8.926 1.00 0.00 C ATOM 327 CE LYS A 20 -7.967 3.920 -9.986 1.00 0.00 C ATOM 328 NZ LYS A 20 -8.556 5.278 -10.174 1.00 0.00 N ATOM 0 H LYS A 20 -3.480 2.223 -5.904 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.491 0.601 -7.054 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.603 3.096 -6.695 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.388 3.316 -7.939 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.873 2.200 -9.614 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.079 1.914 -8.375 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.267 4.394 -7.996 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.077 4.671 -9.252 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.559 3.554 -10.928 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.739 3.215 -9.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.306 5.235 -10.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.959 5.609 -9.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.815 5.938 -10.486 1.00 0.00 H new ATOM 342 N SER A 21 -2.815 1.188 -8.898 1.00 0.00 N ATOM 343 CA SER A 21 -2.090 0.755 -10.086 1.00 0.00 C ATOM 344 C SER A 21 -1.800 -0.744 -10.052 1.00 0.00 C ATOM 345 O SER A 21 -1.944 -1.429 -11.060 1.00 0.00 O ATOM 346 CB SER A 21 -0.763 1.513 -10.189 1.00 0.00 C ATOM 347 OG SER A 21 -0.080 1.105 -11.366 1.00 0.00 O ATOM 0 H SER A 21 -2.322 1.876 -8.329 1.00 0.00 H new ATOM 0 HA SER A 21 -2.718 0.968 -10.951 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.946 2.587 -10.214 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.149 1.315 -9.311 1.00 0.00 H new ATOM 0 HG SER A 21 0.769 1.589 -11.436 1.00 0.00 H new ATOM 353 N HIS A 22 -1.379 -1.252 -8.893 1.00 0.00 N ATOM 354 CA HIS A 22 -1.053 -2.675 -8.756 1.00 0.00 C ATOM 355 C HIS A 22 -1.886 -3.306 -7.649 1.00 0.00 C ATOM 356 O HIS A 22 -1.470 -3.353 -6.494 1.00 0.00 O ATOM 357 CB HIS A 22 0.442 -2.831 -8.436 1.00 0.00 C ATOM 358 CG HIS A 22 0.954 -4.150 -8.956 1.00 0.00 C ATOM 359 ND1 HIS A 22 1.999 -4.229 -9.865 1.00 0.00 N ATOM 360 CD2 HIS A 22 0.565 -5.444 -8.718 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.199 -5.531 -10.138 1.00 0.00 C ATOM 362 NE2 HIS A 22 1.351 -6.316 -9.466 1.00 0.00 N ATOM 0 H HIS A 22 -1.256 -0.705 -8.041 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.280 -3.181 -9.694 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.004 -2.012 -8.885 1.00 0.00 H new ATOM 0 HB3 HIS A 22 0.598 -2.772 -7.359 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -0.231 -5.741 -8.051 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.954 -5.898 -10.818 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.293 -7.334 -9.495 1.00 0.00 H new ATOM 371 N VAL A 23 -3.058 -3.796 -8.015 1.00 0.00 N ATOM 372 CA VAL A 23 -3.940 -4.429 -7.054 1.00 0.00 C ATOM 373 C VAL A 23 -3.322 -5.726 -6.541 1.00 0.00 C ATOM 374 O VAL A 23 -3.663 -6.213 -5.456 1.00 0.00 O ATOM 375 CB VAL A 23 -5.300 -4.721 -7.686 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.981 -3.406 -8.081 1.00 0.00 C ATOM 377 CG2 VAL A 23 -5.094 -5.594 -8.927 1.00 0.00 C ATOM 0 H VAL A 23 -3.419 -3.767 -8.969 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.079 -3.745 -6.217 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.934 -5.244 -6.971 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.950 -3.619 -8.531 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.121 -2.788 -7.194 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.357 -2.874 -8.799 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.059 -5.808 -9.386 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.462 -5.067 -9.642 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.614 -6.529 -8.638 1.00 0.00 H new ATOM 387 N GLY A 24 -2.430 -6.302 -7.342 1.00 0.00 N ATOM 388 CA GLY A 24 -1.789 -7.550 -6.964 1.00 0.00 C ATOM 389 C GLY A 24 -0.966 -7.385 -5.687 1.00 0.00 C ATOM 390 O GLY A 24 -1.007 -8.238 -4.807 1.00 0.00 O ATOM 0 H GLY A 24 -2.140 -5.928 -8.245 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.546 -8.320 -6.815 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.144 -7.890 -7.774 1.00 0.00 H new ATOM 394 N LYS A 25 -0.221 -6.279 -5.577 1.00 0.00 N ATOM 395 CA LYS A 25 0.591 -6.050 -4.380 1.00 0.00 C ATOM 396 C LYS A 25 -0.310 -5.961 -3.155 1.00 0.00 C ATOM 397 O LYS A 25 0.037 -6.489 -2.100 1.00 0.00 O ATOM 398 CB LYS A 25 1.442 -4.756 -4.515 1.00 0.00 C ATOM 399 CG LYS A 25 2.877 -5.087 -4.960 1.00 0.00 C ATOM 400 CD LYS A 25 2.880 -5.496 -6.431 1.00 0.00 C ATOM 401 CE LYS A 25 4.296 -5.900 -6.838 1.00 0.00 C ATOM 402 NZ LYS A 25 5.194 -4.717 -6.723 1.00 0.00 N ATOM 0 H LYS A 25 -0.164 -5.546 -6.284 1.00 0.00 H new ATOM 0 HA LYS A 25 1.276 -6.890 -4.266 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.978 -4.085 -5.238 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.465 -4.230 -3.561 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.522 -4.221 -4.812 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.281 -5.893 -4.348 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.192 -6.326 -6.591 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.532 -4.670 -7.051 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.655 -6.707 -6.200 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.300 -6.277 -7.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.069 -4.892 -7.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.715 -3.878 -7.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.426 -4.554 -5.723 1.00 0.00 H new ATOM 416 N VAL A 26 -1.456 -5.296 -3.313 1.00 0.00 N ATOM 417 CA VAL A 26 -2.409 -5.141 -2.217 1.00 0.00 C ATOM 418 C VAL A 26 -2.896 -6.510 -1.752 1.00 0.00 C ATOM 419 O VAL A 26 -2.913 -6.797 -0.548 1.00 0.00 O ATOM 420 CB VAL A 26 -3.602 -4.299 -2.676 1.00 0.00 C ATOM 421 CG1 VAL A 26 -4.686 -4.311 -1.595 1.00 0.00 C ATOM 422 CG2 VAL A 26 -3.144 -2.859 -2.918 1.00 0.00 C ATOM 0 H VAL A 26 -1.745 -4.858 -4.188 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.913 -4.637 -1.388 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.005 -4.716 -3.599 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.534 -3.711 -1.924 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.013 -5.336 -1.419 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.283 -3.895 -0.671 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.992 -2.258 -3.245 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.741 -2.445 -1.994 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.372 -2.847 -3.688 1.00 0.00 H new ATOM 432 N TRP A 27 -3.264 -7.346 -2.704 1.00 0.00 N ATOM 433 CA TRP A 27 -3.733 -8.685 -2.368 1.00 0.00 C ATOM 434 C TRP A 27 -2.632 -9.496 -1.687 1.00 0.00 C ATOM 435 O TRP A 27 -2.893 -10.215 -0.724 1.00 0.00 O ATOM 436 CB TRP A 27 -4.188 -9.416 -3.629 1.00 0.00 C ATOM 437 CG TRP A 27 -5.510 -8.876 -4.084 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.730 -8.274 -5.273 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.794 -8.878 -3.384 1.00 0.00 C ATOM 440 NE1 TRP A 27 -7.059 -7.904 -5.351 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.755 -8.253 -4.213 1.00 0.00 C ATOM 442 CE3 TRP A 27 -7.214 -9.355 -2.126 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -9.082 -8.101 -3.809 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -8.552 -9.203 -1.716 1.00 0.00 C ATOM 445 CH2 TRP A 27 -9.482 -8.577 -2.559 1.00 0.00 C ATOM 0 H TRP A 27 -3.250 -7.131 -3.701 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.572 -8.582 -1.680 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.445 -9.295 -4.418 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.271 -10.485 -3.430 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.987 -8.109 -6.039 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -7.475 -7.430 -6.153 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.505 -9.840 -1.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.796 -7.618 -4.460 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.864 -9.570 -0.749 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -10.508 -8.463 -2.241 1.00 0.00 H new ATOM 456 N GLU A 28 -1.413 -9.393 -2.217 1.00 0.00 N ATOM 457 CA GLU A 28 -0.279 -10.134 -1.675 1.00 0.00 C ATOM 458 C GLU A 28 -0.040 -9.774 -0.216 1.00 0.00 C ATOM 459 O GLU A 28 0.176 -10.660 0.612 1.00 0.00 O ATOM 460 CB GLU A 28 0.990 -9.843 -2.487 1.00 0.00 C ATOM 461 CG GLU A 28 2.146 -10.730 -1.994 1.00 0.00 C ATOM 462 CD GLU A 28 1.880 -12.198 -2.330 1.00 0.00 C ATOM 463 OE1 GLU A 28 2.621 -13.039 -1.847 1.00 0.00 O ATOM 464 OE2 GLU A 28 0.950 -12.459 -3.075 1.00 0.00 O ATOM 0 H GLU A 28 -1.188 -8.805 -3.019 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.514 -11.196 -1.741 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.805 -10.028 -3.545 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.261 -8.792 -2.390 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.080 -10.409 -2.456 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.267 -10.614 -0.917 1.00 0.00 H new ATOM 471 N TRP A 29 -0.067 -8.480 0.116 1.00 0.00 N ATOM 472 CA TRP A 29 0.163 -8.100 1.498 1.00 0.00 C ATOM 473 C TRP A 29 -0.979 -8.587 2.383 1.00 0.00 C ATOM 474 O TRP A 29 -0.750 -9.014 3.509 1.00 0.00 O ATOM 475 CB TRP A 29 0.324 -6.589 1.681 1.00 0.00 C ATOM 476 CG TRP A 29 1.161 -5.971 0.596 1.00 0.00 C ATOM 477 CD1 TRP A 29 0.784 -4.902 -0.138 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.501 -6.320 0.134 1.00 0.00 C ATOM 479 NE1 TRP A 29 1.778 -4.597 -1.047 1.00 0.00 N ATOM 480 CE2 TRP A 29 2.858 -5.440 -0.921 1.00 0.00 C ATOM 481 CE3 TRP A 29 3.428 -7.307 0.503 1.00 0.00 C ATOM 482 CZ2 TRP A 29 4.084 -5.537 -1.578 1.00 0.00 C ATOM 483 CZ3 TRP A 29 4.662 -7.402 -0.154 1.00 0.00 C ATOM 484 CH2 TRP A 29 4.991 -6.522 -1.193 1.00 0.00 C ATOM 0 H TRP A 29 -0.239 -7.710 -0.530 1.00 0.00 H new ATOM 0 HA TRP A 29 1.099 -8.574 1.792 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -0.660 -6.119 1.691 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.782 -6.389 2.649 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -0.149 -4.369 -0.031 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.719 -3.840 -1.728 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.189 -7.998 1.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.328 -4.854 -2.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.368 -8.163 0.144 1.00 0.00 H new ATOM 0 HH2 TRP A 29 5.944 -6.607 -1.694 1.00 0.00 H new ATOM 495 N LEU A 30 -2.214 -8.523 1.885 1.00 0.00 N ATOM 496 CA LEU A 30 -3.344 -8.970 2.694 1.00 0.00 C ATOM 497 C LEU A 30 -3.220 -10.457 3.002 1.00 0.00 C ATOM 498 O LEU A 30 -3.455 -10.885 4.132 1.00 0.00 O ATOM 499 CB LEU A 30 -4.689 -8.672 1.992 1.00 0.00 C ATOM 500 CG LEU A 30 -5.208 -7.278 2.394 1.00 0.00 C ATOM 501 CD1 LEU A 30 -4.334 -6.174 1.790 1.00 0.00 C ATOM 502 CD2 LEU A 30 -6.648 -7.109 1.905 1.00 0.00 C ATOM 0 H LEU A 30 -2.452 -8.177 0.955 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.327 -8.415 3.632 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.561 -8.721 0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.423 -9.432 2.261 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.170 -7.196 3.480 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -4.721 -5.200 2.088 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.310 -6.283 2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.348 -6.253 0.703 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.015 -6.123 2.189 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.678 -7.208 0.820 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -7.278 -7.875 2.357 1.00 0.00 H new ATOM 514 N LYS A 31 -2.838 -11.241 2.006 1.00 0.00 N ATOM 515 CA LYS A 31 -2.682 -12.674 2.210 1.00 0.00 C ATOM 516 C LYS A 31 -1.594 -12.933 3.251 1.00 0.00 C ATOM 517 O LYS A 31 -1.753 -13.778 4.130 1.00 0.00 O ATOM 518 CB LYS A 31 -2.315 -13.362 0.889 1.00 0.00 C ATOM 519 CG LYS A 31 -2.279 -14.878 1.083 1.00 0.00 C ATOM 520 CD LYS A 31 -1.975 -15.550 -0.253 1.00 0.00 C ATOM 521 CE LYS A 31 -1.961 -17.062 -0.053 1.00 0.00 C ATOM 522 NZ LYS A 31 -0.797 -17.430 0.800 1.00 0.00 N ATOM 0 H LYS A 31 -2.633 -10.916 1.061 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.626 -13.084 2.568 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.042 -13.102 0.120 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.344 -13.008 0.542 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.520 -15.144 1.818 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.235 -15.229 1.471 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.726 -15.275 -0.993 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.012 -15.211 -0.635 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.889 -17.388 0.417 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.896 -17.568 -1.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.565 -18.434 0.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.023 -16.845 0.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.034 -17.269 1.800 1.00 0.00 H new ATOM 536 N SER A 32 -0.492 -12.193 3.150 1.00 0.00 N ATOM 537 CA SER A 32 0.617 -12.346 4.090 1.00 0.00 C ATOM 538 C SER A 32 0.162 -12.046 5.516 1.00 0.00 C ATOM 539 O SER A 32 0.566 -12.718 6.463 1.00 0.00 O ATOM 540 CB SER A 32 1.760 -11.406 3.708 1.00 0.00 C ATOM 541 OG SER A 32 2.139 -11.655 2.360 1.00 0.00 O ATOM 0 H SER A 32 -0.343 -11.485 2.431 1.00 0.00 H new ATOM 0 HA SER A 32 0.965 -13.378 4.044 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.448 -10.368 3.825 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.611 -11.560 4.372 1.00 0.00 H new ATOM 0 HG SER A 32 1.490 -11.238 1.755 1.00 0.00 H new ATOM 547 N GLY A 33 -0.679 -11.028 5.657 1.00 0.00 N ATOM 548 CA GLY A 33 -1.184 -10.642 6.972 1.00 0.00 C ATOM 549 C GLY A 33 -0.366 -9.499 7.567 1.00 0.00 C ATOM 550 O GLY A 33 -0.511 -9.164 8.743 1.00 0.00 O ATOM 0 H GLY A 33 -1.024 -10.458 4.885 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.228 -10.340 6.889 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.153 -11.501 7.642 1.00 0.00 H new ATOM 554 N ALA A 34 0.498 -8.907 6.747 1.00 0.00 N ATOM 555 CA ALA A 34 1.341 -7.802 7.200 1.00 0.00 C ATOM 556 C ALA A 34 0.498 -6.651 7.743 1.00 0.00 C ATOM 557 O ALA A 34 -0.730 -6.736 7.788 1.00 0.00 O ATOM 558 CB ALA A 34 2.200 -7.308 6.031 1.00 0.00 C ATOM 0 H ALA A 34 0.633 -9.171 5.771 1.00 0.00 H new ATOM 0 HA ALA A 34 1.980 -8.162 8.006 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.830 -6.484 6.365 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.829 -8.123 5.672 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.553 -6.966 5.223 1.00 0.00 H new ATOM 564 N THR A 35 1.161 -5.572 8.147 1.00 0.00 N ATOM 565 CA THR A 35 0.461 -4.406 8.676 1.00 0.00 C ATOM 566 C THR A 35 0.406 -3.305 7.620 1.00 0.00 C ATOM 567 O THR A 35 1.264 -3.234 6.740 1.00 0.00 O ATOM 568 CB THR A 35 1.179 -3.894 9.924 1.00 0.00 C ATOM 569 OG1 THR A 35 2.333 -3.166 9.534 1.00 0.00 O ATOM 570 CG2 THR A 35 1.586 -5.078 10.801 1.00 0.00 C ATOM 0 H THR A 35 2.176 -5.480 8.119 1.00 0.00 H new ATOM 0 HA THR A 35 -0.557 -4.693 8.941 1.00 0.00 H new ATOM 0 HB THR A 35 0.513 -3.242 10.490 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.796 -2.834 10.332 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.098 -4.712 11.691 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.697 -5.634 11.097 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.254 -5.733 10.241 1.00 0.00 H new ATOM 578 N TYR A 36 -0.608 -2.457 7.716 1.00 0.00 N ATOM 579 CA TYR A 36 -0.785 -1.368 6.760 1.00 0.00 C ATOM 580 C TYR A 36 0.429 -0.457 6.763 1.00 0.00 C ATOM 581 O TYR A 36 0.895 -0.019 5.700 1.00 0.00 O ATOM 582 CB TYR A 36 -2.030 -0.561 7.122 1.00 0.00 C ATOM 583 CG TYR A 36 -3.202 -1.496 7.333 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.576 -2.410 6.334 1.00 0.00 C ATOM 585 CD2 TYR A 36 -3.913 -1.451 8.535 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.658 -3.273 6.543 1.00 0.00 C ATOM 587 CE2 TYR A 36 -4.997 -2.313 8.743 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.368 -3.226 7.747 1.00 0.00 C ATOM 589 OH TYR A 36 -6.432 -4.081 7.953 1.00 0.00 O ATOM 0 H TYR A 36 -1.321 -2.500 8.444 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.903 -1.794 5.764 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.848 0.019 8.027 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.258 0.150 6.328 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.028 -2.447 5.404 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.626 -0.750 9.305 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.945 -3.975 5.774 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.547 -2.274 9.672 1.00 0.00 H new ATOM 0 HH TYR A 36 -6.815 -3.919 8.841 1.00 0.00 H new ATOM 599 N GLU A 37 0.917 -0.164 7.958 1.00 0.00 N ATOM 600 CA GLU A 37 2.070 0.713 8.109 1.00 0.00 C ATOM 601 C GLU A 37 3.296 0.117 7.431 1.00 0.00 C ATOM 602 O GLU A 37 3.964 0.754 6.633 1.00 0.00 O ATOM 603 CB GLU A 37 2.361 0.909 9.601 1.00 0.00 C ATOM 604 CG GLU A 37 3.503 1.914 9.768 1.00 0.00 C ATOM 605 CD GLU A 37 3.777 2.168 11.247 1.00 0.00 C ATOM 606 OE1 GLU A 37 4.814 2.738 11.546 1.00 0.00 O ATOM 607 OE2 GLU A 37 2.948 1.791 12.059 1.00 0.00 O ATOM 0 H GLU A 37 0.535 -0.518 8.835 1.00 0.00 H new ATOM 0 HA GLU A 37 1.845 1.671 7.640 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.468 1.268 10.113 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.630 -0.043 10.059 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.403 1.534 9.285 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.247 2.851 9.273 1.00 0.00 H new ATOM 614 N GLN A 38 3.600 -1.117 7.764 1.00 0.00 N ATOM 615 CA GLN A 38 4.761 -1.776 7.193 1.00 0.00 C ATOM 616 C GLN A 38 4.681 -1.806 5.672 1.00 0.00 C ATOM 617 O GLN A 38 5.681 -1.601 4.987 1.00 0.00 O ATOM 618 CB GLN A 38 4.847 -3.193 7.752 1.00 0.00 C ATOM 619 CG GLN A 38 6.016 -3.940 7.125 1.00 0.00 C ATOM 620 CD GLN A 38 6.154 -5.302 7.797 1.00 0.00 C ATOM 621 OE1 GLN A 38 6.641 -5.391 8.921 1.00 0.00 O ATOM 622 NE2 GLN A 38 5.724 -6.368 7.184 1.00 0.00 N ATOM 0 H GLN A 38 3.066 -1.684 8.422 1.00 0.00 H new ATOM 0 HA GLN A 38 5.658 -1.218 7.462 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.969 -3.157 8.835 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.917 -3.726 7.553 1.00 0.00 H new ATOM 0 HG2 GLN A 38 5.853 -4.063 6.054 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.936 -3.367 7.243 1.00 0.00 H new ATOM 0 HE21 GLN A 38 5.320 -6.291 6.251 1.00 0.00 H new ATOM 0 HE22 GLN A 38 5.791 -7.279 7.637 1.00 0.00 H new ATOM 631 N ILE A 39 3.490 -2.067 5.149 1.00 0.00 N ATOM 632 CA ILE A 39 3.309 -2.132 3.707 1.00 0.00 C ATOM 633 C ILE A 39 3.568 -0.768 3.047 1.00 0.00 C ATOM 634 O ILE A 39 4.274 -0.694 2.038 1.00 0.00 O ATOM 635 CB ILE A 39 1.897 -2.612 3.410 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.744 -4.045 3.924 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.659 -2.612 1.896 1.00 0.00 C ATOM 638 CD1 ILE A 39 0.257 -4.363 4.089 1.00 0.00 C ATOM 0 H ILE A 39 2.645 -2.235 5.695 1.00 0.00 H new ATOM 0 HA ILE A 39 4.032 -2.833 3.290 1.00 0.00 H new ATOM 0 HB ILE A 39 1.180 -1.951 3.896 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.203 -4.745 3.226 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.261 -4.160 4.877 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.646 -2.957 1.687 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.786 -1.601 1.508 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.375 -3.278 1.415 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.142 -5.383 4.455 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.186 -3.669 4.803 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.245 -4.264 3.127 1.00 0.00 H new ATOM 650 N LYS A 40 3.038 0.332 3.608 1.00 0.00 N ATOM 651 CA LYS A 40 3.324 1.619 2.981 1.00 0.00 C ATOM 652 C LYS A 40 4.779 1.932 3.141 1.00 0.00 C ATOM 653 O LYS A 40 5.321 2.581 2.279 1.00 0.00 O ATOM 654 CB LYS A 40 2.520 2.812 3.485 1.00 0.00 C ATOM 655 CG LYS A 40 2.581 2.912 5.005 1.00 0.00 C ATOM 656 CD LYS A 40 2.053 4.288 5.418 1.00 0.00 C ATOM 657 CE LYS A 40 2.151 4.454 6.930 1.00 0.00 C ATOM 658 NZ LYS A 40 0.957 3.848 7.567 1.00 0.00 N ATOM 0 H LYS A 40 2.448 0.356 4.440 1.00 0.00 H new ATOM 0 HA LYS A 40 3.026 1.487 1.941 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.907 3.729 3.041 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.482 2.717 3.165 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.983 2.123 5.462 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.605 2.778 5.353 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.626 5.070 4.920 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.017 4.400 5.098 1.00 0.00 H new ATOM 0 HE2 LYS A 40 3.058 3.977 7.302 1.00 0.00 H new ATOM 0 HE3 LYS A 40 2.218 5.511 7.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.221 3.451 8.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.226 4.576 7.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.585 3.091 6.958 1.00 0.00 H new ATOM 672 N GLU A 41 5.369 1.515 4.266 1.00 0.00 N ATOM 673 CA GLU A 41 6.767 1.783 4.520 1.00 0.00 C ATOM 674 C GLU A 41 7.593 1.212 3.391 1.00 0.00 C ATOM 675 O GLU A 41 8.431 1.904 2.838 1.00 0.00 O ATOM 676 CB GLU A 41 7.204 1.168 5.850 1.00 0.00 C ATOM 677 CG GLU A 41 8.674 1.511 6.128 1.00 0.00 C ATOM 678 CD GLU A 41 8.820 3.001 6.421 1.00 0.00 C ATOM 679 OE1 GLU A 41 9.947 3.460 6.500 1.00 0.00 O ATOM 680 OE2 GLU A 41 7.802 3.660 6.566 1.00 0.00 O ATOM 0 H GLU A 41 4.894 0.995 5.004 1.00 0.00 H new ATOM 0 HA GLU A 41 6.917 2.861 4.579 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.575 1.543 6.658 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.074 0.086 5.820 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.037 0.929 6.975 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.287 1.240 5.269 1.00 0.00 H new ATOM 687 N TRP A 42 7.341 -0.042 3.044 1.00 0.00 N ATOM 688 CA TRP A 42 8.074 -0.672 1.962 1.00 0.00 C ATOM 689 C TRP A 42 7.856 0.088 0.669 1.00 0.00 C ATOM 690 O TRP A 42 8.786 0.331 -0.097 1.00 0.00 O ATOM 691 CB TRP A 42 7.553 -2.086 1.726 1.00 0.00 C ATOM 692 CG TRP A 42 7.837 -3.026 2.867 1.00 0.00 C ATOM 693 CD1 TRP A 42 8.887 -2.974 3.731 1.00 0.00 C ATOM 694 CD2 TRP A 42 7.052 -4.187 3.254 1.00 0.00 C ATOM 695 NE1 TRP A 42 8.790 -4.042 4.611 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.673 -4.815 4.359 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.866 -4.749 2.750 1.00 0.00 C ATOM 698 CZ2 TRP A 42 7.136 -5.967 4.938 1.00 0.00 C ATOM 699 CZ3 TRP A 42 5.321 -5.905 3.330 1.00 0.00 C ATOM 700 CH2 TRP A 42 5.956 -6.512 4.422 1.00 0.00 C ATOM 0 H TRP A 42 6.642 -0.635 3.492 1.00 0.00 H new ATOM 0 HA TRP A 42 9.128 -0.681 2.241 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.477 -2.045 1.558 1.00 0.00 H new ATOM 0 HB3 TRP A 42 8.003 -2.484 0.816 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.666 -2.226 3.732 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.462 -4.233 5.354 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.370 -4.287 1.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.629 -6.434 5.778 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.410 -6.328 2.934 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.534 -7.402 4.865 1.00 0.00 H new ATOM 711 N ILE A 43 6.612 0.443 0.433 1.00 0.00 N ATOM 712 CA ILE A 43 6.257 1.137 -0.795 1.00 0.00 C ATOM 713 C ILE A 43 6.950 2.485 -0.919 1.00 0.00 C ATOM 714 O ILE A 43 7.496 2.821 -1.965 1.00 0.00 O ATOM 715 CB ILE A 43 4.740 1.349 -0.843 1.00 0.00 C ATOM 716 CG1 ILE A 43 4.042 -0.003 -0.995 1.00 0.00 C ATOM 717 CG2 ILE A 43 4.368 2.242 -2.025 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.535 0.174 -0.792 1.00 0.00 C ATOM 0 H ILE A 43 5.832 0.267 1.066 1.00 0.00 H new ATOM 0 HA ILE A 43 6.587 0.514 -1.627 1.00 0.00 H new ATOM 0 HB ILE A 43 4.422 1.830 0.082 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.240 -0.417 -1.983 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.437 -0.712 -0.267 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.288 2.385 -2.047 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.859 3.209 -1.919 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.691 1.770 -2.953 1.00 0.00 H new ATOM 0 HD11 ILE A 43 2.038 -0.790 -0.900 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.346 0.570 0.206 1.00 0.00 H new ATOM 0 HD13 ILE A 43 2.147 0.869 -1.537 1.00 0.00 H new ATOM 730 N GLU A 44 6.938 3.262 0.137 1.00 0.00 N ATOM 731 CA GLU A 44 7.546 4.563 0.079 1.00 0.00 C ATOM 732 C GLU A 44 9.066 4.441 -0.040 1.00 0.00 C ATOM 733 O GLU A 44 9.669 5.227 -0.763 1.00 0.00 O ATOM 734 CB GLU A 44 7.064 5.447 1.262 1.00 0.00 C ATOM 735 CG GLU A 44 7.597 4.950 2.627 1.00 0.00 C ATOM 736 CD GLU A 44 8.396 6.036 3.352 1.00 0.00 C ATOM 737 OE1 GLU A 44 7.791 6.792 4.092 1.00 0.00 O ATOM 738 OE2 GLU A 44 9.600 6.085 3.160 1.00 0.00 O ATOM 0 H GLU A 44 6.519 3.018 1.034 1.00 0.00 H new ATOM 0 HA GLU A 44 7.221 5.081 -0.823 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.390 6.474 1.100 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.974 5.458 1.283 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.761 4.635 3.251 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.228 4.075 2.474 1.00 0.00 H new ATOM 745 N ASN A 45 9.682 3.449 0.625 1.00 0.00 N ATOM 746 CA ASN A 45 11.120 3.272 0.520 1.00 0.00 C ATOM 747 C ASN A 45 11.519 2.954 -0.917 1.00 0.00 C ATOM 748 O ASN A 45 12.512 3.486 -1.427 1.00 0.00 O ATOM 749 CB ASN A 45 11.573 2.145 1.445 1.00 0.00 C ATOM 750 CG ASN A 45 13.075 1.941 1.309 1.00 0.00 C ATOM 751 OD1 ASN A 45 13.684 2.413 0.353 1.00 0.00 O ATOM 752 ND2 ASN A 45 13.712 1.265 2.222 1.00 0.00 N ATOM 0 H ASN A 45 9.208 2.775 1.227 1.00 0.00 H new ATOM 0 HA ASN A 45 11.606 4.201 0.818 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.321 2.386 2.478 1.00 0.00 H new ATOM 0 HB3 ASN A 45 11.047 1.223 1.195 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.720 1.126 2.144 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.203 0.874 3.015 1.00 0.00 H new ATOM 759 N ALA A 46 10.736 2.099 -1.579 1.00 0.00 N ATOM 760 CA ALA A 46 11.020 1.745 -2.961 1.00 0.00 C ATOM 761 C ALA A 46 10.857 2.977 -3.845 1.00 0.00 C ATOM 762 O ALA A 46 11.658 3.215 -4.745 1.00 0.00 O ATOM 763 CB ALA A 46 10.069 0.637 -3.427 1.00 0.00 C ATOM 0 H ALA A 46 9.912 1.647 -1.182 1.00 0.00 H new ATOM 0 HA ALA A 46 12.045 1.380 -3.035 1.00 0.00 H new ATOM 0 HB1 ALA A 46 10.290 0.380 -4.463 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.200 -0.244 -2.798 1.00 0.00 H new ATOM 0 HB3 ALA A 46 9.039 0.986 -3.352 1.00 0.00 H new ATOM 769 N LEU A 47 9.810 3.756 -3.587 1.00 0.00 N ATOM 770 CA LEU A 47 9.551 4.954 -4.371 1.00 0.00 C ATOM 771 C LEU A 47 10.730 5.923 -4.270 1.00 0.00 C ATOM 772 O LEU A 47 11.179 6.472 -5.279 1.00 0.00 O ATOM 773 CB LEU A 47 8.275 5.622 -3.852 1.00 0.00 C ATOM 774 CG LEU A 47 7.642 6.490 -4.948 1.00 0.00 C ATOM 775 CD1 LEU A 47 6.282 7.006 -4.460 1.00 0.00 C ATOM 776 CD2 LEU A 47 8.561 7.675 -5.285 1.00 0.00 C ATOM 0 H LEU A 47 9.133 3.579 -2.845 1.00 0.00 H new ATOM 0 HA LEU A 47 9.423 4.680 -5.418 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.565 4.861 -3.526 1.00 0.00 H new ATOM 0 HB3 LEU A 47 8.506 6.236 -2.981 1.00 0.00 H new ATOM 0 HG LEU A 47 7.505 5.890 -5.848 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.828 7.623 -5.235 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.630 6.161 -4.241 1.00 0.00 H new ATOM 0 HD13 LEU A 47 6.421 7.601 -3.557 1.00 0.00 H new ATOM 0 HD21 LEU A 47 8.100 8.283 -6.064 1.00 0.00 H new ATOM 0 HD22 LEU A 47 8.713 8.283 -4.393 1.00 0.00 H new ATOM 0 HD23 LEU A 47 9.522 7.301 -5.638 1.00 0.00 H new ATOM 788 N GLY A 48 11.241 6.126 -3.059 1.00 0.00 N ATOM 789 CA GLY A 48 12.372 7.023 -2.870 1.00 0.00 C ATOM 790 C GLY A 48 13.580 6.532 -3.663 1.00 0.00 C ATOM 791 O GLY A 48 14.255 7.315 -4.328 1.00 0.00 O ATOM 0 H GLY A 48 10.894 5.687 -2.206 1.00 0.00 H new ATOM 0 HA2 GLY A 48 12.103 8.030 -3.191 1.00 0.00 H new ATOM 0 HA3 GLY A 48 12.624 7.082 -1.811 1.00 0.00 H new ATOM 795 N TRP A 49 13.827 5.226 -3.604 1.00 0.00 N ATOM 796 CA TRP A 49 14.945 4.633 -4.336 1.00 0.00 C ATOM 797 C TRP A 49 14.664 3.165 -4.633 1.00 0.00 C ATOM 798 O TRP A 49 13.829 2.539 -3.984 1.00 0.00 O ATOM 799 CB TRP A 49 16.249 4.752 -3.536 1.00 0.00 C ATOM 800 CG TRP A 49 16.019 4.307 -2.130 1.00 0.00 C ATOM 801 CD1 TRP A 49 16.244 3.058 -1.665 1.00 0.00 C ATOM 802 CD2 TRP A 49 15.526 5.082 -1.001 1.00 0.00 C ATOM 803 NE1 TRP A 49 15.915 3.014 -0.321 1.00 0.00 N ATOM 804 CE2 TRP A 49 15.468 4.240 0.134 1.00 0.00 C ATOM 805 CE3 TRP A 49 15.126 6.422 -0.855 1.00 0.00 C ATOM 806 CZ2 TRP A 49 15.027 4.712 1.373 1.00 0.00 C ATOM 807 CZ3 TRP A 49 14.682 6.900 0.388 1.00 0.00 C ATOM 808 CH2 TRP A 49 14.631 6.046 1.500 1.00 0.00 C ATOM 0 H TRP A 49 13.274 4.562 -3.062 1.00 0.00 H new ATOM 0 HA TRP A 49 15.058 5.177 -5.274 1.00 0.00 H new ATOM 0 HB2 TRP A 49 17.027 4.144 -3.998 1.00 0.00 H new ATOM 0 HB3 TRP A 49 16.602 5.783 -3.548 1.00 0.00 H new ATOM 0 HD1 TRP A 49 16.619 2.229 -2.247 1.00 0.00 H new ATOM 0 HE1 TRP A 49 15.993 2.180 0.261 1.00 0.00 H new ATOM 0 HE3 TRP A 49 15.161 7.088 -1.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 14.992 4.051 2.226 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 14.378 7.931 0.489 1.00 0.00 H new ATOM 0 HH2 TRP A 49 14.286 6.419 2.453 1.00 0.00 H new ATOM 819 N ARG A 50 15.376 2.618 -5.618 1.00 0.00 N ATOM 820 CA ARG A 50 15.210 1.213 -5.997 1.00 0.00 C ATOM 821 C ARG A 50 16.533 0.468 -5.852 1.00 0.00 C ATOM 822 O ARG A 50 16.516 -0.624 -5.309 1.00 0.00 O ATOM 823 CB ARG A 50 14.714 1.115 -7.446 1.00 0.00 C ATOM 824 CG ARG A 50 14.460 -0.352 -7.805 1.00 0.00 C ATOM 825 CD ARG A 50 14.025 -0.449 -9.268 1.00 0.00 C ATOM 826 NE ARG A 50 12.733 0.208 -9.455 1.00 0.00 N ATOM 827 CZ ARG A 50 11.590 -0.436 -9.225 1.00 0.00 C ATOM 828 NH1 ARG A 50 10.448 0.182 -9.389 1.00 0.00 N ATOM 829 NH2 ARG A 50 11.612 -1.685 -8.844 1.00 0.00 N ATOM 830 OXT ARG A 50 17.544 1.006 -6.273 1.00 0.00 O ATOM 0 H ARG A 50 16.071 3.123 -6.167 1.00 0.00 H new ATOM 0 HA ARG A 50 14.473 0.757 -5.336 1.00 0.00 H new ATOM 0 HB2 ARG A 50 13.798 1.693 -7.567 1.00 0.00 H new ATOM 0 HB3 ARG A 50 15.453 1.543 -8.124 1.00 0.00 H new ATOM 0 HG2 ARG A 50 15.364 -0.939 -7.643 1.00 0.00 H new ATOM 0 HG3 ARG A 50 13.689 -0.768 -7.157 1.00 0.00 H new ATOM 0 HD2 ARG A 50 14.774 0.016 -9.909 1.00 0.00 H new ATOM 0 HD3 ARG A 50 13.956 -1.495 -9.566 1.00 0.00 H new ATOM 0 HE ARG A 50 12.706 1.179 -9.768 1.00 0.00 H new ATOM 0 HH11 ARG A 50 10.434 1.156 -9.693 1.00 0.00 H new ATOM 0 HH12 ARG A 50 9.572 -0.310 -9.213 1.00 0.00 H new ATOM 0 HH21 ARG A 50 12.503 -2.166 -8.723 1.00 0.00 H new ATOM 0 HH22 ARG A 50 10.738 -2.180 -8.667 1.00 0.00 H new TER 844 ARG A 50