USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 370 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 21 SER OG : rot 180:sc= -0.138 USER MOD Set 1.2: A 22 HIS : no HD1:sc= -0.139 K(o=-0.28,f=1.1) USER MOD Single : A 10 SER OG : rot -22:sc= 0.759 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=-0.85) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -162:sc=-0.00651 (180deg=-0.334) USER MOD Single : A 32 SER OG : rot 78:sc= 0.481 USER MOD Single : A 35 THR OG1 : rot 144:sc= -0.0626 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -4.82! C(o=-4.8!,f=-5.1!) USER MOD Single : A 40 LYS NZ :NH3+ 159:sc= -1.55 (180deg=-2.71!) USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 21 N ALA A 2 -11.975 -1.478 0.658 1.00 0.00 N ATOM 22 CA ALA A 2 -12.187 -0.042 0.663 1.00 0.00 C ATOM 23 C ALA A 2 -11.503 0.597 1.873 1.00 0.00 C ATOM 24 O ALA A 2 -10.876 1.646 1.763 1.00 0.00 O ATOM 25 CB ALA A 2 -13.687 0.252 0.701 1.00 0.00 C ATOM 0 HA ALA A 2 -11.754 0.381 -0.243 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.846 1.330 0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.165 -0.182 -0.177 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -14.120 -0.182 1.602 1.00 0.00 H new ATOM 31 N GLY A 3 -11.611 -0.049 3.032 1.00 0.00 N ATOM 32 CA GLY A 3 -10.978 0.477 4.234 1.00 0.00 C ATOM 33 C GLY A 3 -9.466 0.549 4.044 1.00 0.00 C ATOM 34 O GLY A 3 -8.843 1.542 4.409 1.00 0.00 O ATOM 0 H GLY A 3 -12.122 -0.922 3.162 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.372 1.469 4.457 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.215 -0.159 5.087 1.00 0.00 H new ATOM 38 N LEU A 4 -8.911 -0.506 3.460 1.00 0.00 N ATOM 39 CA LEU A 4 -7.479 -0.585 3.206 1.00 0.00 C ATOM 40 C LEU A 4 -7.054 0.578 2.303 1.00 0.00 C ATOM 41 O LEU A 4 -6.054 1.259 2.564 1.00 0.00 O ATOM 42 CB LEU A 4 -7.218 -1.958 2.540 1.00 0.00 C ATOM 43 CG LEU A 4 -5.725 -2.261 2.263 1.00 0.00 C ATOM 44 CD1 LEU A 4 -5.337 -1.789 0.860 1.00 0.00 C ATOM 45 CD2 LEU A 4 -4.803 -1.609 3.295 1.00 0.00 C ATOM 0 H LEU A 4 -9.436 -1.324 3.152 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.896 -0.505 4.123 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.622 -2.742 3.181 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.766 -2.002 1.599 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.600 -3.341 2.337 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.285 -2.009 0.680 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.947 -2.307 0.120 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.502 -0.715 0.779 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.766 -1.849 3.060 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.939 -0.528 3.273 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.046 -1.985 4.289 1.00 0.00 H new ATOM 57 N LEU A 5 -7.831 0.821 1.252 1.00 0.00 N ATOM 58 CA LEU A 5 -7.529 1.909 0.328 1.00 0.00 C ATOM 59 C LEU A 5 -7.610 3.263 1.040 1.00 0.00 C ATOM 60 O LEU A 5 -6.758 4.127 0.849 1.00 0.00 O ATOM 61 CB LEU A 5 -8.514 1.893 -0.841 1.00 0.00 C ATOM 62 CG LEU A 5 -8.286 0.650 -1.708 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.447 0.534 -2.691 1.00 0.00 C ATOM 64 CD2 LEU A 5 -6.963 0.768 -2.482 1.00 0.00 C ATOM 0 H LEU A 5 -8.667 0.285 1.020 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.515 1.766 -0.046 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.537 1.900 -0.464 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.390 2.793 -1.443 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.232 -0.235 -1.074 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.305 -0.345 -3.319 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.382 0.439 -2.140 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.484 1.425 -3.317 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.818 -0.123 -3.092 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.995 1.647 -3.126 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.137 0.864 -1.778 1.00 0.00 H new ATOM 76 N ARG A 6 -8.644 3.450 1.856 1.00 0.00 N ATOM 77 CA ARG A 6 -8.815 4.705 2.576 1.00 0.00 C ATOM 78 C ARG A 6 -7.625 4.966 3.491 1.00 0.00 C ATOM 79 O ARG A 6 -7.121 6.086 3.567 1.00 0.00 O ATOM 80 CB ARG A 6 -10.104 4.655 3.399 1.00 0.00 C ATOM 81 CG ARG A 6 -10.352 6.006 4.104 1.00 0.00 C ATOM 82 CD ARG A 6 -9.906 5.945 5.567 1.00 0.00 C ATOM 83 NE ARG A 6 -10.755 5.033 6.322 1.00 0.00 N ATOM 84 CZ ARG A 6 -10.536 4.805 7.610 1.00 0.00 C ATOM 85 NH1 ARG A 6 -11.321 4.003 8.276 1.00 0.00 N ATOM 86 NH2 ARG A 6 -9.528 5.381 8.206 1.00 0.00 N ATOM 0 H ARG A 6 -9.369 2.755 2.033 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.878 5.517 1.852 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.947 4.417 2.750 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -10.038 3.859 4.140 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.809 6.797 3.586 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.411 6.260 4.052 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.868 5.616 5.624 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.949 6.941 6.008 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.529 4.563 5.853 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.105 3.550 7.806 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.151 3.829 9.267 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.913 6.003 7.681 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.355 5.209 9.196 1.00 0.00 H new ATOM 100 N PHE A 7 -7.183 3.929 4.186 1.00 0.00 N ATOM 101 CA PHE A 7 -6.055 4.054 5.089 1.00 0.00 C ATOM 102 C PHE A 7 -4.804 4.470 4.321 1.00 0.00 C ATOM 103 O PHE A 7 -4.065 5.362 4.741 1.00 0.00 O ATOM 104 CB PHE A 7 -5.822 2.709 5.788 1.00 0.00 C ATOM 105 CG PHE A 7 -4.639 2.798 6.726 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.392 2.279 6.346 1.00 0.00 C ATOM 107 CD2 PHE A 7 -4.794 3.390 7.985 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.305 2.352 7.230 1.00 0.00 C ATOM 109 CE2 PHE A 7 -3.709 3.465 8.865 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.467 2.947 8.489 1.00 0.00 C ATOM 0 H PHE A 7 -7.589 2.994 4.141 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.271 4.821 5.833 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.714 2.422 6.345 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.647 1.932 5.044 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.269 1.824 5.374 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.754 3.790 8.278 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.345 1.950 6.941 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.831 3.923 9.835 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.630 3.005 9.169 1.00 0.00 H new ATOM 120 N LEU A 8 -4.563 3.822 3.196 1.00 0.00 N ATOM 121 CA LEU A 8 -3.384 4.152 2.416 1.00 0.00 C ATOM 122 C LEU A 8 -3.446 5.599 1.941 1.00 0.00 C ATOM 123 O LEU A 8 -2.437 6.300 1.954 1.00 0.00 O ATOM 124 CB LEU A 8 -3.237 3.208 1.223 1.00 0.00 C ATOM 125 CG LEU A 8 -2.639 1.867 1.676 1.00 0.00 C ATOM 126 CD1 LEU A 8 -3.033 0.777 0.677 1.00 0.00 C ATOM 127 CD2 LEU A 8 -1.109 1.962 1.726 1.00 0.00 C ATOM 0 H LEU A 8 -5.150 3.083 2.809 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.510 4.032 3.057 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.209 3.042 0.759 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.597 3.663 0.467 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.020 1.626 2.669 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.611 -0.177 0.994 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.119 0.697 0.635 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.650 1.033 -0.311 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.695 1.006 2.048 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.727 2.207 0.735 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.816 2.740 2.430 1.00 0.00 H new ATOM 139 N LEU A 9 -4.630 6.045 1.524 1.00 0.00 N ATOM 140 CA LEU A 9 -4.805 7.421 1.056 1.00 0.00 C ATOM 141 C LEU A 9 -4.548 8.415 2.182 1.00 0.00 C ATOM 142 O LEU A 9 -3.883 9.433 1.987 1.00 0.00 O ATOM 143 CB LEU A 9 -6.236 7.618 0.552 1.00 0.00 C ATOM 144 CG LEU A 9 -6.416 9.027 -0.044 1.00 0.00 C ATOM 145 CD1 LEU A 9 -5.468 9.228 -1.233 1.00 0.00 C ATOM 146 CD2 LEU A 9 -7.863 9.188 -0.523 1.00 0.00 C ATOM 0 H LEU A 9 -5.478 5.479 1.500 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.091 7.596 0.251 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.467 6.866 -0.203 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.939 7.473 1.372 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.187 9.768 0.722 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.607 10.228 -1.644 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.437 9.112 -0.900 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.686 8.487 -2.002 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.998 10.183 -0.946 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.080 8.438 -1.284 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.542 9.057 0.320 1.00 0.00 H new ATOM 158 N SER A 10 -5.094 8.129 3.361 1.00 0.00 N ATOM 159 CA SER A 10 -4.925 9.024 4.491 1.00 0.00 C ATOM 160 C SER A 10 -3.453 9.162 4.834 1.00 0.00 C ATOM 161 O SER A 10 -2.989 10.245 5.193 1.00 0.00 O ATOM 162 CB SER A 10 -5.678 8.483 5.700 1.00 0.00 C ATOM 163 OG SER A 10 -5.173 7.196 6.024 1.00 0.00 O ATOM 0 H SER A 10 -5.649 7.295 3.553 1.00 0.00 H new ATOM 0 HA SER A 10 -5.324 10.002 4.223 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.561 9.157 6.548 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.745 8.425 5.484 1.00 0.00 H new ATOM 0 HG SER A 10 -4.735 6.809 5.237 1.00 0.00 H new ATOM 169 N LYS A 11 -2.715 8.066 4.734 1.00 0.00 N ATOM 170 CA LYS A 11 -1.292 8.116 5.055 1.00 0.00 C ATOM 171 C LYS A 11 -0.508 8.865 3.964 1.00 0.00 C ATOM 172 O LYS A 11 0.341 9.701 4.265 1.00 0.00 O ATOM 173 CB LYS A 11 -0.734 6.698 5.224 1.00 0.00 C ATOM 174 CG LYS A 11 -1.353 6.011 6.459 1.00 0.00 C ATOM 175 CD LYS A 11 -0.854 6.681 7.750 1.00 0.00 C ATOM 176 CE LYS A 11 -0.994 5.702 8.921 1.00 0.00 C ATOM 177 NZ LYS A 11 -0.531 6.343 10.192 1.00 0.00 N ATOM 0 H LYS A 11 -3.063 7.153 4.441 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.176 8.657 5.994 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.945 6.110 4.331 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.350 6.739 5.330 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.440 6.068 6.408 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.090 4.953 6.465 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.187 6.983 7.637 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.428 7.586 7.948 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.034 5.390 9.021 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.409 4.803 8.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.631 5.669 10.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.467 6.619 10.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.107 7.187 10.385 1.00 0.00 H new ATOM 191 N GLY A 12 -0.812 8.576 2.704 1.00 0.00 N ATOM 192 CA GLY A 12 -0.134 9.240 1.591 1.00 0.00 C ATOM 193 C GLY A 12 -0.878 9.004 0.283 1.00 0.00 C ATOM 194 O GLY A 12 -1.637 8.048 0.151 1.00 0.00 O ATOM 0 H GLY A 12 -1.517 7.893 2.426 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.066 10.310 1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.886 8.866 1.506 1.00 0.00 H new ATOM 198 N ARG A 13 -0.643 9.877 -0.684 1.00 0.00 N ATOM 199 CA ARG A 13 -1.281 9.747 -1.980 1.00 0.00 C ATOM 200 C ARG A 13 -0.500 8.774 -2.842 1.00 0.00 C ATOM 201 O ARG A 13 -1.063 8.050 -3.661 1.00 0.00 O ATOM 202 CB ARG A 13 -1.339 11.103 -2.668 1.00 0.00 C ATOM 203 CG ARG A 13 -2.314 12.011 -1.916 1.00 0.00 C ATOM 204 CD ARG A 13 -2.354 13.383 -2.586 1.00 0.00 C ATOM 205 NE ARG A 13 -3.288 14.257 -1.886 1.00 0.00 N ATOM 206 CZ ARG A 13 -4.573 14.303 -2.226 1.00 0.00 C ATOM 207 NH1 ARG A 13 -5.392 15.086 -1.583 1.00 0.00 N ATOM 208 NH2 ARG A 13 -5.020 13.562 -3.200 1.00 0.00 N ATOM 0 H ARG A 13 -0.018 10.678 -0.595 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.295 9.372 -1.840 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.347 11.555 -2.691 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.659 10.985 -3.703 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.310 11.568 -1.911 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.005 12.112 -0.876 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.358 13.826 -2.584 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.654 13.278 -3.629 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.950 14.843 -1.123 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.048 15.665 -0.817 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.377 15.120 -1.845 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.384 12.944 -3.704 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.006 13.600 -3.458 1.00 0.00 H new ATOM 222 N ALA A 14 0.816 8.771 -2.656 1.00 0.00 N ATOM 223 CA ALA A 14 1.677 7.891 -3.426 1.00 0.00 C ATOM 224 C ALA A 14 1.339 6.434 -3.134 1.00 0.00 C ATOM 225 O ALA A 14 1.295 5.600 -4.031 1.00 0.00 O ATOM 226 CB ALA A 14 3.138 8.161 -3.075 1.00 0.00 C ATOM 0 H ALA A 14 1.303 9.364 -1.984 1.00 0.00 H new ATOM 0 HA ALA A 14 1.518 8.084 -4.487 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.780 7.498 -3.655 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.382 9.198 -3.307 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.296 7.980 -2.012 1.00 0.00 H new ATOM 232 N LEU A 15 1.087 6.142 -1.870 1.00 0.00 N ATOM 233 CA LEU A 15 0.742 4.793 -1.462 1.00 0.00 C ATOM 234 C LEU A 15 -0.547 4.358 -2.147 1.00 0.00 C ATOM 235 O LEU A 15 -0.670 3.227 -2.623 1.00 0.00 O ATOM 236 CB LEU A 15 0.530 4.774 0.044 1.00 0.00 C ATOM 237 CG LEU A 15 1.724 5.418 0.746 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.397 5.600 2.228 1.00 0.00 C ATOM 239 CD2 LEU A 15 2.958 4.521 0.595 1.00 0.00 C ATOM 0 H LEU A 15 1.115 6.821 -1.109 1.00 0.00 H new ATOM 0 HA LEU A 15 1.547 4.113 -1.741 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.385 5.310 0.298 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.404 3.748 0.389 1.00 0.00 H new ATOM 0 HG LEU A 15 1.932 6.389 0.296 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.246 6.059 2.734 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.522 6.242 2.331 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.189 4.629 2.677 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.808 4.984 1.097 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.758 3.548 1.043 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.187 4.393 -0.463 1.00 0.00 H new ATOM 251 N TYR A 16 -1.512 5.276 -2.198 1.00 0.00 N ATOM 252 CA TYR A 16 -2.795 4.990 -2.830 1.00 0.00 C ATOM 253 C TYR A 16 -2.607 4.689 -4.305 1.00 0.00 C ATOM 254 O TYR A 16 -3.189 3.736 -4.835 1.00 0.00 O ATOM 255 CB TYR A 16 -3.748 6.176 -2.671 1.00 0.00 C ATOM 256 CG TYR A 16 -5.015 5.909 -3.443 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.212 6.491 -4.700 1.00 0.00 C ATOM 258 CD2 TYR A 16 -6.001 5.089 -2.889 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.400 6.254 -5.402 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.185 4.847 -3.591 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.386 5.433 -4.847 1.00 0.00 C ATOM 262 OH TYR A 16 -8.560 5.209 -5.536 1.00 0.00 O ATOM 0 H TYR A 16 -1.429 6.216 -1.812 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.225 4.117 -2.339 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.978 6.333 -1.617 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.274 7.088 -3.033 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.448 7.123 -5.129 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.848 4.642 -1.918 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.554 6.705 -6.371 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.945 4.208 -3.165 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.138 4.616 -5.013 1.00 0.00 H new ATOM 272 N ASN A 17 -1.799 5.511 -4.963 1.00 0.00 N ATOM 273 CA ASN A 17 -1.548 5.327 -6.383 1.00 0.00 C ATOM 274 C ASN A 17 -0.900 3.967 -6.635 1.00 0.00 C ATOM 275 O ASN A 17 -1.275 3.261 -7.571 1.00 0.00 O ATOM 276 CB ASN A 17 -0.625 6.428 -6.894 1.00 0.00 C ATOM 277 CG ASN A 17 -0.381 6.239 -8.384 1.00 0.00 C ATOM 278 OD1 ASN A 17 -1.278 5.810 -9.111 1.00 0.00 O ATOM 279 ND2 ASN A 17 0.785 6.529 -8.884 1.00 0.00 N ATOM 0 H ASN A 17 -1.312 6.302 -4.541 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.500 5.373 -6.912 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.071 7.405 -6.709 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.322 6.403 -6.354 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.958 6.401 -9.881 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.525 6.884 -8.279 1.00 0.00 H new ATOM 286 N TRP A 18 0.070 3.603 -5.800 1.00 0.00 N ATOM 287 CA TRP A 18 0.755 2.325 -5.945 1.00 0.00 C ATOM 288 C TRP A 18 -0.224 1.161 -5.817 1.00 0.00 C ATOM 289 O TRP A 18 -0.158 0.205 -6.590 1.00 0.00 O ATOM 290 CB TRP A 18 1.827 2.196 -4.865 1.00 0.00 C ATOM 291 CG TRP A 18 2.387 0.815 -4.882 1.00 0.00 C ATOM 292 CD1 TRP A 18 2.003 -0.179 -4.057 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.415 0.258 -5.751 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.735 -1.313 -4.355 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.619 -1.094 -5.392 1.00 0.00 C ATOM 296 CE3 TRP A 18 4.183 0.790 -6.801 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.552 -1.893 -6.050 1.00 0.00 C ATOM 298 CZ3 TRP A 18 5.123 -0.010 -7.470 1.00 0.00 C ATOM 299 CH2 TRP A 18 5.308 -1.347 -7.094 1.00 0.00 C ATOM 0 H TRP A 18 0.397 4.173 -5.020 1.00 0.00 H new ATOM 0 HA TRP A 18 1.210 2.292 -6.935 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.620 2.924 -5.037 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.400 2.415 -3.886 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.247 -0.102 -3.289 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.634 -2.203 -3.868 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.049 1.821 -7.095 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.690 -2.923 -5.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.706 0.407 -8.278 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.035 -1.957 -7.610 1.00 0.00 H new ATOM 310 N ALA A 19 -1.113 1.238 -4.830 1.00 0.00 N ATOM 311 CA ALA A 19 -2.081 0.169 -4.608 1.00 0.00 C ATOM 312 C ALA A 19 -3.008 0.026 -5.806 1.00 0.00 C ATOM 313 O ALA A 19 -3.321 -1.084 -6.234 1.00 0.00 O ATOM 314 CB ALA A 19 -2.912 0.460 -3.359 1.00 0.00 C ATOM 0 H ALA A 19 -1.183 2.020 -4.179 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.531 -0.762 -4.471 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.630 -0.345 -3.204 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.254 0.531 -2.493 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.445 1.402 -3.488 1.00 0.00 H new ATOM 320 N LYS A 20 -3.438 1.161 -6.343 1.00 0.00 N ATOM 321 CA LYS A 20 -4.330 1.160 -7.498 1.00 0.00 C ATOM 322 C LYS A 20 -3.635 0.547 -8.712 1.00 0.00 C ATOM 323 O LYS A 20 -4.221 -0.257 -9.440 1.00 0.00 O ATOM 324 CB LYS A 20 -4.755 2.593 -7.822 1.00 0.00 C ATOM 325 CG LYS A 20 -5.783 2.571 -8.952 1.00 0.00 C ATOM 326 CD LYS A 20 -6.268 3.995 -9.240 1.00 0.00 C ATOM 327 CE LYS A 20 -7.308 3.949 -10.363 1.00 0.00 C ATOM 328 NZ LYS A 20 -7.803 5.324 -10.656 1.00 0.00 N ATOM 0 H LYS A 20 -3.186 2.088 -6.001 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.209 0.562 -7.258 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.180 3.067 -6.937 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.888 3.184 -8.115 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.341 2.139 -9.850 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.627 1.938 -8.676 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.703 4.434 -8.342 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.429 4.627 -9.530 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.868 3.513 -11.260 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.141 3.308 -10.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.508 5.284 -11.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.240 5.725 -9.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.007 5.924 -10.952 1.00 0.00 H new ATOM 342 N SER A 21 -2.384 0.940 -8.927 1.00 0.00 N ATOM 343 CA SER A 21 -1.615 0.440 -10.058 1.00 0.00 C ATOM 344 C SER A 21 -1.426 -1.076 -9.982 1.00 0.00 C ATOM 345 O SER A 21 -1.538 -1.766 -10.996 1.00 0.00 O ATOM 346 CB SER A 21 -0.244 1.123 -10.090 1.00 0.00 C ATOM 347 OG SER A 21 0.492 0.661 -11.217 1.00 0.00 O ATOM 0 H SER A 21 -1.883 1.602 -8.334 1.00 0.00 H new ATOM 0 HA SER A 21 -2.169 0.668 -10.968 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.366 2.205 -10.141 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.303 0.907 -9.172 1.00 0.00 H new ATOM 0 HG SER A 21 1.368 1.099 -11.237 1.00 0.00 H new ATOM 353 N HIS A 22 -1.128 -1.595 -8.782 1.00 0.00 N ATOM 354 CA HIS A 22 -0.910 -3.030 -8.607 1.00 0.00 C ATOM 355 C HIS A 22 -1.814 -3.587 -7.517 1.00 0.00 C ATOM 356 O HIS A 22 -1.425 -3.673 -6.350 1.00 0.00 O ATOM 357 CB HIS A 22 0.551 -3.283 -8.234 1.00 0.00 C ATOM 358 CG HIS A 22 1.453 -2.596 -9.224 1.00 0.00 C ATOM 359 ND1 HIS A 22 1.918 -1.303 -9.035 1.00 0.00 N ATOM 360 CD2 HIS A 22 1.999 -3.019 -10.412 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.708 -0.997 -10.083 1.00 0.00 C ATOM 362 NE2 HIS A 22 2.792 -2.009 -10.951 1.00 0.00 N ATOM 0 H HIS A 22 -1.034 -1.045 -7.928 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.147 -3.532 -9.545 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.749 -2.912 -7.228 1.00 0.00 H new ATOM 0 HB3 HIS A 22 0.754 -4.354 -8.225 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.838 -3.988 -10.860 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.212 -0.050 -10.206 1.00 0.00 H new ATOM 0 HE2 HIS A 22 3.323 -2.036 -11.822 1.00 0.00 H new ATOM 371 N VAL A 23 -3.013 -3.978 -7.910 1.00 0.00 N ATOM 372 CA VAL A 23 -3.959 -4.540 -6.965 1.00 0.00 C ATOM 373 C VAL A 23 -3.419 -5.864 -6.451 1.00 0.00 C ATOM 374 O VAL A 23 -3.755 -6.328 -5.352 1.00 0.00 O ATOM 375 CB VAL A 23 -5.329 -4.745 -7.622 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.928 -3.384 -8.017 1.00 0.00 C ATOM 377 CG2 VAL A 23 -5.172 -5.628 -8.867 1.00 0.00 C ATOM 0 H VAL A 23 -3.352 -3.917 -8.870 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.087 -3.847 -6.133 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.999 -5.234 -6.915 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.901 -3.536 -8.483 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.045 -2.766 -7.127 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.263 -2.884 -8.721 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.146 -5.774 -9.335 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.499 -5.143 -9.574 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.760 -6.595 -8.578 1.00 0.00 H new ATOM 387 N GLY A 24 -2.579 -6.482 -7.262 1.00 0.00 N ATOM 388 CA GLY A 24 -1.990 -7.751 -6.891 1.00 0.00 C ATOM 389 C GLY A 24 -1.155 -7.594 -5.624 1.00 0.00 C ATOM 390 O GLY A 24 -1.187 -8.443 -4.738 1.00 0.00 O ATOM 0 H GLY A 24 -2.293 -6.127 -8.174 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.774 -8.491 -6.729 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.365 -8.122 -7.704 1.00 0.00 H new ATOM 394 N LYS A 25 -0.398 -6.512 -5.549 1.00 0.00 N ATOM 395 CA LYS A 25 0.448 -6.279 -4.388 1.00 0.00 C ATOM 396 C LYS A 25 -0.411 -6.173 -3.133 1.00 0.00 C ATOM 397 O LYS A 25 -0.040 -6.699 -2.083 1.00 0.00 O ATOM 398 CB LYS A 25 1.245 -4.980 -4.564 1.00 0.00 C ATOM 399 CG LYS A 25 2.162 -5.077 -5.786 1.00 0.00 C ATOM 400 CD LYS A 25 3.448 -5.831 -5.432 1.00 0.00 C ATOM 401 CE LYS A 25 4.342 -5.904 -6.670 1.00 0.00 C ATOM 402 NZ LYS A 25 5.607 -6.620 -6.334 1.00 0.00 N ATOM 0 H LYS A 25 -0.351 -5.789 -6.267 1.00 0.00 H new ATOM 0 HA LYS A 25 1.140 -7.116 -4.289 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.561 -4.139 -4.681 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.839 -4.786 -3.671 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.644 -5.589 -6.597 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.406 -4.077 -6.145 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.970 -5.324 -4.621 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.211 -6.835 -5.080 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.822 -6.422 -7.476 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.566 -4.899 -7.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.213 -6.668 -7.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.105 -6.108 -5.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.385 -7.584 -6.011 1.00 0.00 H new ATOM 416 N VAL A 26 -1.550 -5.501 -3.266 1.00 0.00 N ATOM 417 CA VAL A 26 -2.473 -5.324 -2.151 1.00 0.00 C ATOM 418 C VAL A 26 -2.956 -6.673 -1.667 1.00 0.00 C ATOM 419 O VAL A 26 -2.968 -6.957 -0.467 1.00 0.00 O ATOM 420 CB VAL A 26 -3.667 -4.478 -2.609 1.00 0.00 C ATOM 421 CG1 VAL A 26 -4.774 -4.491 -1.546 1.00 0.00 C ATOM 422 CG2 VAL A 26 -3.197 -3.041 -2.857 1.00 0.00 C ATOM 0 H VAL A 26 -1.856 -5.069 -4.138 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.961 -4.816 -1.333 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.071 -4.897 -3.530 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.614 -3.886 -1.888 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.108 -5.515 -1.381 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.387 -4.081 -0.613 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.041 -2.433 -3.183 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.787 -2.628 -1.935 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.428 -3.038 -3.629 1.00 0.00 H new ATOM 432 N TRP A 27 -3.340 -7.506 -2.618 1.00 0.00 N ATOM 433 CA TRP A 27 -3.821 -8.841 -2.289 1.00 0.00 C ATOM 434 C TRP A 27 -2.722 -9.658 -1.612 1.00 0.00 C ATOM 435 O TRP A 27 -2.976 -10.354 -0.635 1.00 0.00 O ATOM 436 CB TRP A 27 -4.300 -9.561 -3.548 1.00 0.00 C ATOM 437 CG TRP A 27 -5.603 -8.984 -4.000 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.799 -8.333 -5.169 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.891 -9.000 -3.315 1.00 0.00 C ATOM 440 NE1 TRP A 27 -7.130 -7.960 -5.256 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.844 -8.346 -4.134 1.00 0.00 C ATOM 442 CE3 TRP A 27 -7.325 -9.516 -2.075 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -9.179 -8.214 -3.738 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -8.667 -9.382 -1.675 1.00 0.00 C ATOM 445 CH2 TRP A 27 -9.592 -8.733 -2.505 1.00 0.00 C ATOM 0 H TRP A 27 -3.330 -7.288 -3.614 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.658 -8.739 -1.599 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.556 -9.464 -4.338 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.414 -10.626 -3.347 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -5.041 -8.136 -5.913 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -7.535 -7.462 -6.049 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.621 -10.018 -1.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.888 -7.714 -4.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.986 -9.781 -0.724 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -10.621 -8.634 -2.194 1.00 0.00 H new ATOM 456 N GLU A 28 -1.514 -9.583 -2.158 1.00 0.00 N ATOM 457 CA GLU A 28 -0.376 -10.326 -1.618 1.00 0.00 C ATOM 458 C GLU A 28 -0.120 -9.956 -0.161 1.00 0.00 C ATOM 459 O GLU A 28 0.091 -10.839 0.671 1.00 0.00 O ATOM 460 CB GLU A 28 0.885 -10.029 -2.435 1.00 0.00 C ATOM 461 CG GLU A 28 2.046 -10.876 -1.905 1.00 0.00 C ATOM 462 CD GLU A 28 3.307 -10.614 -2.720 1.00 0.00 C ATOM 463 OE1 GLU A 28 4.250 -11.371 -2.569 1.00 0.00 O ATOM 464 OE2 GLU A 28 3.312 -9.659 -3.480 1.00 0.00 O ATOM 0 H GLU A 28 -1.295 -9.015 -2.976 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.615 -11.388 -1.677 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.710 -10.250 -3.488 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.133 -8.970 -2.369 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.227 -10.641 -0.856 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.786 -11.933 -1.954 1.00 0.00 H new ATOM 471 N TRP A 29 -0.128 -8.657 0.162 1.00 0.00 N ATOM 472 CA TRP A 29 0.119 -8.259 1.543 1.00 0.00 C ATOM 473 C TRP A 29 -1.014 -8.730 2.453 1.00 0.00 C ATOM 474 O TRP A 29 -0.771 -9.157 3.582 1.00 0.00 O ATOM 475 CB TRP A 29 0.263 -6.740 1.723 1.00 0.00 C ATOM 476 CG TRP A 29 1.079 -6.088 0.639 1.00 0.00 C ATOM 477 CD1 TRP A 29 0.679 -5.000 -0.056 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.416 -6.410 0.142 1.00 0.00 C ATOM 479 NE1 TRP A 29 1.655 -4.658 -0.970 1.00 0.00 N ATOM 480 CE2 TRP A 29 2.744 -5.493 -0.891 1.00 0.00 C ATOM 481 CE3 TRP A 29 3.360 -7.398 0.461 1.00 0.00 C ATOM 482 CZ2 TRP A 29 3.958 -5.556 -1.575 1.00 0.00 C ATOM 483 CZ3 TRP A 29 4.583 -7.461 -0.224 1.00 0.00 C ATOM 484 CH2 TRP A 29 4.881 -6.545 -1.242 1.00 0.00 C ATOM 0 H TRP A 29 -0.297 -7.892 -0.491 1.00 0.00 H new ATOM 0 HA TRP A 29 1.064 -8.730 1.814 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -0.729 -6.288 1.744 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.726 -6.538 2.689 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -0.257 -4.480 0.082 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.578 -3.880 -1.625 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.144 -8.115 1.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.181 -4.844 -2.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.302 -8.223 0.036 1.00 0.00 H new ATOM 0 HH2 TRP A 29 5.823 -6.606 -1.767 1.00 0.00 H new ATOM 495 N LEU A 30 -2.253 -8.648 1.973 1.00 0.00 N ATOM 496 CA LEU A 30 -3.383 -9.072 2.795 1.00 0.00 C ATOM 497 C LEU A 30 -3.285 -10.559 3.104 1.00 0.00 C ATOM 498 O LEU A 30 -3.533 -10.982 4.234 1.00 0.00 O ATOM 499 CB LEU A 30 -4.704 -8.749 2.100 1.00 0.00 C ATOM 500 CG LEU A 30 -4.923 -7.228 2.108 1.00 0.00 C ATOM 501 CD1 LEU A 30 -6.133 -6.889 1.234 1.00 0.00 C ATOM 502 CD2 LEU A 30 -5.167 -6.737 3.549 1.00 0.00 C ATOM 0 H LEU A 30 -2.496 -8.302 1.045 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.352 -8.523 3.736 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.690 -9.121 1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.528 -9.249 2.609 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.036 -6.733 1.714 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.293 -5.811 1.236 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.951 -7.227 0.214 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.018 -7.388 1.629 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.321 -5.658 3.545 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.051 -7.228 3.956 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.302 -6.977 4.167 1.00 0.00 H new ATOM 514 N LYS A 31 -2.916 -11.351 2.103 1.00 0.00 N ATOM 515 CA LYS A 31 -2.778 -12.787 2.301 1.00 0.00 C ATOM 516 C LYS A 31 -1.700 -13.063 3.345 1.00 0.00 C ATOM 517 O LYS A 31 -1.876 -13.900 4.227 1.00 0.00 O ATOM 518 CB LYS A 31 -2.394 -13.463 0.981 1.00 0.00 C ATOM 519 CG LYS A 31 -2.381 -14.980 1.166 1.00 0.00 C ATOM 520 CD LYS A 31 -2.064 -15.649 -0.170 1.00 0.00 C ATOM 521 CE LYS A 31 -2.097 -17.166 0.005 1.00 0.00 C ATOM 522 NZ LYS A 31 -0.959 -17.590 0.869 1.00 0.00 N ATOM 0 H LYS A 31 -2.710 -11.027 1.158 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.730 -13.189 2.647 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.103 -13.188 0.200 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.412 -13.118 0.656 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.637 -15.261 1.912 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.348 -15.321 1.536 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.789 -15.343 -0.924 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.083 -15.333 -0.524 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.042 -17.471 0.454 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.033 -17.657 -0.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.792 -18.609 0.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.103 -17.064 0.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.187 -17.393 1.864 1.00 0.00 H new ATOM 536 N SER A 32 -0.585 -12.344 3.238 1.00 0.00 N ATOM 537 CA SER A 32 0.522 -12.509 4.174 1.00 0.00 C ATOM 538 C SER A 32 0.074 -12.174 5.593 1.00 0.00 C ATOM 539 O SER A 32 0.481 -12.827 6.557 1.00 0.00 O ATOM 540 CB SER A 32 1.680 -11.598 3.763 1.00 0.00 C ATOM 541 OG SER A 32 2.160 -11.998 2.485 1.00 0.00 O ATOM 0 H SER A 32 -0.425 -11.643 2.514 1.00 0.00 H new ATOM 0 HA SER A 32 0.852 -13.547 4.152 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.348 -10.560 3.731 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.482 -11.654 4.500 1.00 0.00 H new ATOM 0 HG SER A 32 1.551 -11.671 1.790 1.00 0.00 H new ATOM 547 N GLY A 33 -0.771 -11.157 5.710 1.00 0.00 N ATOM 548 CA GLY A 33 -1.281 -10.743 7.010 1.00 0.00 C ATOM 549 C GLY A 33 -0.467 -9.591 7.589 1.00 0.00 C ATOM 550 O GLY A 33 -0.675 -9.185 8.733 1.00 0.00 O ATOM 0 H GLY A 33 -1.116 -10.606 4.924 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.324 -10.440 6.913 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.257 -11.588 7.697 1.00 0.00 H new ATOM 554 N ALA A 34 0.461 -9.070 6.799 1.00 0.00 N ATOM 555 CA ALA A 34 1.297 -7.966 7.252 1.00 0.00 C ATOM 556 C ALA A 34 0.439 -6.839 7.819 1.00 0.00 C ATOM 557 O ALA A 34 -0.778 -6.964 7.934 1.00 0.00 O ATOM 558 CB ALA A 34 2.121 -7.430 6.085 1.00 0.00 C ATOM 0 H ALA A 34 0.654 -9.390 5.850 1.00 0.00 H new ATOM 0 HA ALA A 34 1.960 -8.335 8.035 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.744 -6.605 6.429 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.755 -8.225 5.692 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.453 -7.077 5.299 1.00 0.00 H new ATOM 564 N THR A 35 1.087 -5.733 8.174 1.00 0.00 N ATOM 565 CA THR A 35 0.382 -4.582 8.728 1.00 0.00 C ATOM 566 C THR A 35 0.324 -3.456 7.705 1.00 0.00 C ATOM 567 O THR A 35 1.197 -3.347 6.848 1.00 0.00 O ATOM 568 CB THR A 35 1.105 -4.097 9.979 1.00 0.00 C ATOM 569 OG1 THR A 35 2.376 -3.583 9.607 1.00 0.00 O ATOM 570 CG2 THR A 35 1.281 -5.266 10.949 1.00 0.00 C ATOM 0 H THR A 35 2.096 -5.610 8.088 1.00 0.00 H new ATOM 0 HA THR A 35 -0.635 -4.879 8.983 1.00 0.00 H new ATOM 0 HB THR A 35 0.524 -3.314 10.466 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.595 -2.812 10.171 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.798 -4.921 11.844 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.303 -5.661 11.224 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.868 -6.050 10.471 1.00 0.00 H new ATOM 578 N TYR A 36 -0.720 -2.645 7.786 1.00 0.00 N ATOM 579 CA TYR A 36 -0.900 -1.545 6.848 1.00 0.00 C ATOM 580 C TYR A 36 0.298 -0.604 6.887 1.00 0.00 C ATOM 581 O TYR A 36 0.770 -0.143 5.842 1.00 0.00 O ATOM 582 CB TYR A 36 -2.176 -0.784 7.201 1.00 0.00 C ATOM 583 CG TYR A 36 -3.322 -1.767 7.338 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.694 -2.580 6.257 1.00 0.00 C ATOM 585 CD2 TYR A 36 -4.009 -1.873 8.555 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.749 -3.495 6.392 1.00 0.00 C ATOM 587 CE2 TYR A 36 -5.065 -2.788 8.688 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.433 -3.597 7.607 1.00 0.00 C ATOM 589 OH TYR A 36 -6.467 -4.501 7.743 1.00 0.00 O ATOM 0 H TYR A 36 -1.454 -2.727 8.489 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.983 -1.949 5.839 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.040 -0.234 8.132 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.401 -0.050 6.427 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.167 -2.501 5.318 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.726 -1.250 9.391 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.032 -4.120 5.558 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.594 -2.868 9.626 1.00 0.00 H new ATOM 0 HH TYR A 36 -6.834 -4.445 8.650 1.00 0.00 H new ATOM 599 N GLU A 37 0.784 -0.326 8.098 1.00 0.00 N ATOM 600 CA GLU A 37 1.927 0.555 8.272 1.00 0.00 C ATOM 601 C GLU A 37 3.167 -0.033 7.602 1.00 0.00 C ATOM 602 O GLU A 37 3.841 0.630 6.827 1.00 0.00 O ATOM 603 CB GLU A 37 2.193 0.739 9.764 1.00 0.00 C ATOM 604 CG GLU A 37 3.341 1.728 9.975 1.00 0.00 C ATOM 605 CD GLU A 37 3.548 1.968 11.470 1.00 0.00 C ATOM 606 OE1 GLU A 37 2.677 1.584 12.237 1.00 0.00 O ATOM 607 OE2 GLU A 37 4.566 2.535 11.826 1.00 0.00 O ATOM 0 H GLU A 37 0.401 -0.700 8.967 1.00 0.00 H new ATOM 0 HA GLU A 37 1.706 1.517 7.809 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.293 1.103 10.260 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.441 -0.220 10.218 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.256 1.338 9.530 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.119 2.670 9.473 1.00 0.00 H new ATOM 614 N GLN A 38 3.462 -1.286 7.898 1.00 0.00 N ATOM 615 CA GLN A 38 4.630 -1.930 7.313 1.00 0.00 C ATOM 616 C GLN A 38 4.554 -1.928 5.792 1.00 0.00 C ATOM 617 O GLN A 38 5.569 -1.721 5.115 1.00 0.00 O ATOM 618 CB GLN A 38 4.716 -3.363 7.826 1.00 0.00 C ATOM 619 CG GLN A 38 5.872 -4.104 7.159 1.00 0.00 C ATOM 620 CD GLN A 38 6.013 -5.481 7.798 1.00 0.00 C ATOM 621 OE1 GLN A 38 6.600 -5.608 8.871 1.00 0.00 O ATOM 622 NE2 GLN A 38 5.484 -6.521 7.215 1.00 0.00 N ATOM 0 H GLN A 38 2.919 -1.873 8.531 1.00 0.00 H new ATOM 0 HA GLN A 38 5.521 -1.374 7.605 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.854 -3.360 8.907 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.779 -3.884 7.626 1.00 0.00 H new ATOM 0 HG2 GLN A 38 5.689 -4.202 6.089 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.797 -3.539 7.273 1.00 0.00 H new ATOM 0 HE21 GLN A 38 4.997 -6.414 6.325 1.00 0.00 H new ATOM 0 HE22 GLN A 38 5.557 -7.441 7.649 1.00 0.00 H new ATOM 631 N ILE A 39 3.363 -2.192 5.264 1.00 0.00 N ATOM 632 CA ILE A 39 3.182 -2.250 3.820 1.00 0.00 C ATOM 633 C ILE A 39 3.443 -0.884 3.172 1.00 0.00 C ATOM 634 O ILE A 39 4.146 -0.791 2.158 1.00 0.00 O ATOM 635 CB ILE A 39 1.768 -2.754 3.492 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.629 -4.202 3.981 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.552 -2.743 1.970 1.00 0.00 C ATOM 638 CD1 ILE A 39 0.141 -4.553 4.117 1.00 0.00 C ATOM 0 H ILE A 39 2.518 -2.367 5.808 1.00 0.00 H new ATOM 0 HA ILE A 39 3.909 -2.949 3.407 1.00 0.00 H new ATOM 0 HB ILE A 39 1.037 -2.108 3.978 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.112 -4.882 3.280 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.132 -4.323 4.940 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.548 -3.101 1.742 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.669 -1.727 1.593 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.286 -3.393 1.494 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.040 -5.581 4.464 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.327 -3.880 4.835 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.348 -4.448 3.148 1.00 0.00 H new ATOM 650 N LYS A 40 2.919 0.215 3.751 1.00 0.00 N ATOM 651 CA LYS A 40 3.217 1.508 3.137 1.00 0.00 C ATOM 652 C LYS A 40 4.674 1.814 3.292 1.00 0.00 C ATOM 653 O LYS A 40 5.214 2.473 2.422 1.00 0.00 O ATOM 654 CB LYS A 40 2.436 2.708 3.660 1.00 0.00 C ATOM 655 CG LYS A 40 2.585 2.846 5.172 1.00 0.00 C ATOM 656 CD LYS A 40 1.978 4.187 5.622 1.00 0.00 C ATOM 657 CE LYS A 40 2.143 4.364 7.136 1.00 0.00 C ATOM 658 NZ LYS A 40 3.516 3.945 7.538 1.00 0.00 N ATOM 0 H LYS A 40 2.330 0.233 4.583 1.00 0.00 H new ATOM 0 HA LYS A 40 2.909 1.380 2.099 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.790 3.616 3.173 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.382 2.599 3.404 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.084 2.019 5.675 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.638 2.798 5.451 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.465 5.009 5.098 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.921 4.223 5.358 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.973 5.405 7.412 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.400 3.768 7.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 3.758 4.378 8.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 3.551 2.909 7.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.199 4.255 6.817 1.00 0.00 H new ATOM 672 N GLU A 41 5.275 1.397 4.414 1.00 0.00 N ATOM 673 CA GLU A 41 6.680 1.666 4.650 1.00 0.00 C ATOM 674 C GLU A 41 7.490 1.093 3.502 1.00 0.00 C ATOM 675 O GLU A 41 8.303 1.792 2.927 1.00 0.00 O ATOM 676 CB GLU A 41 7.138 1.041 5.968 1.00 0.00 C ATOM 677 CG GLU A 41 8.603 1.391 6.210 1.00 0.00 C ATOM 678 CD GLU A 41 9.057 0.835 7.554 1.00 0.00 C ATOM 679 OE1 GLU A 41 10.255 0.790 7.779 1.00 0.00 O ATOM 680 OE2 GLU A 41 8.200 0.467 8.343 1.00 0.00 O ATOM 0 H GLU A 41 4.808 0.879 5.158 1.00 0.00 H new ATOM 0 HA GLU A 41 6.830 2.744 4.714 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.524 1.408 6.790 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.012 -0.041 5.934 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.220 0.981 5.410 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.735 2.473 6.192 1.00 0.00 H new ATOM 687 N TRP A 42 7.243 -0.166 3.157 1.00 0.00 N ATOM 688 CA TRP A 42 7.966 -0.785 2.052 1.00 0.00 C ATOM 689 C TRP A 42 7.746 0.003 0.770 1.00 0.00 C ATOM 690 O TRP A 42 8.677 0.240 0.001 1.00 0.00 O ATOM 691 CB TRP A 42 7.453 -2.211 1.798 1.00 0.00 C ATOM 692 CG TRP A 42 7.748 -3.158 2.935 1.00 0.00 C ATOM 693 CD1 TRP A 42 8.809 -3.106 3.787 1.00 0.00 C ATOM 694 CD2 TRP A 42 6.962 -4.321 3.340 1.00 0.00 C ATOM 695 NE1 TRP A 42 8.714 -4.161 4.681 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.590 -4.937 4.448 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.773 -4.893 2.850 1.00 0.00 C ATOM 698 CZ2 TRP A 42 7.051 -6.080 5.052 1.00 0.00 C ATOM 699 CZ3 TRP A 42 5.229 -6.039 3.451 1.00 0.00 C ATOM 700 CH2 TRP A 42 5.866 -6.630 4.551 1.00 0.00 C ATOM 0 H TRP A 42 6.561 -0.769 3.617 1.00 0.00 H new ATOM 0 HA TRP A 42 9.022 -0.801 2.323 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.377 -2.179 1.630 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.907 -2.597 0.885 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.595 -2.365 3.769 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.391 -4.344 5.422 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.274 -4.446 2.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.546 -6.533 5.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.316 -6.467 3.064 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.442 -7.510 5.012 1.00 0.00 H new ATOM 711 N ILE A 43 6.501 0.379 0.541 1.00 0.00 N ATOM 712 CA ILE A 43 6.154 1.097 -0.679 1.00 0.00 C ATOM 713 C ILE A 43 6.847 2.435 -0.786 1.00 0.00 C ATOM 714 O ILE A 43 7.398 2.768 -1.836 1.00 0.00 O ATOM 715 CB ILE A 43 4.641 1.310 -0.727 1.00 0.00 C ATOM 716 CG1 ILE A 43 3.962 -0.049 -0.890 1.00 0.00 C ATOM 717 CG2 ILE A 43 4.265 2.223 -1.906 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.453 0.099 -0.684 1.00 0.00 C ATOM 0 H ILE A 43 5.720 0.204 1.173 1.00 0.00 H new ATOM 0 HA ILE A 43 6.489 0.488 -1.519 1.00 0.00 H new ATOM 0 HB ILE A 43 4.311 1.787 0.196 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.165 -0.451 -1.883 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.369 -0.758 -0.169 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.184 2.365 -1.926 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.756 3.189 -1.789 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.588 1.763 -2.840 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.973 -0.872 -0.801 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.258 0.482 0.318 1.00 0.00 H new ATOM 0 HD13 ILE A 43 2.051 0.794 -1.422 1.00 0.00 H new ATOM 730 N GLU A 44 6.831 3.197 0.285 1.00 0.00 N ATOM 731 CA GLU A 44 7.444 4.494 0.244 1.00 0.00 C ATOM 732 C GLU A 44 8.963 4.371 0.131 1.00 0.00 C ATOM 733 O GLU A 44 9.588 5.160 -0.573 1.00 0.00 O ATOM 734 CB GLU A 44 6.963 5.366 1.429 1.00 0.00 C ATOM 735 CG GLU A 44 7.502 4.860 2.787 1.00 0.00 C ATOM 736 CD GLU A 44 8.272 5.958 3.528 1.00 0.00 C ATOM 737 OE1 GLU A 44 9.454 6.105 3.263 1.00 0.00 O ATOM 738 OE2 GLU A 44 7.667 6.630 4.346 1.00 0.00 O ATOM 0 H GLU A 44 6.407 2.942 1.177 1.00 0.00 H new ATOM 0 HA GLU A 44 7.124 5.020 -0.656 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.285 6.396 1.274 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.873 5.373 1.453 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.672 4.516 3.404 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.155 4.002 2.624 1.00 0.00 H new ATOM 745 N ASN A 45 9.559 3.359 0.773 1.00 0.00 N ATOM 746 CA ASN A 45 10.995 3.159 0.667 1.00 0.00 C ATOM 747 C ASN A 45 11.392 2.846 -0.781 1.00 0.00 C ATOM 748 O ASN A 45 12.390 3.367 -1.279 1.00 0.00 O ATOM 749 CB ASN A 45 11.421 2.004 1.575 1.00 0.00 C ATOM 750 CG ASN A 45 12.924 1.789 1.461 1.00 0.00 C ATOM 751 OD1 ASN A 45 13.679 2.748 1.309 1.00 0.00 O ATOM 752 ND2 ASN A 45 13.404 0.578 1.524 1.00 0.00 N ATOM 0 H ASN A 45 9.073 2.681 1.360 1.00 0.00 H new ATOM 0 HA ASN A 45 11.497 4.075 0.977 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.153 2.223 2.608 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.891 1.094 1.294 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.409 0.423 1.447 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.774 -0.214 1.650 1.00 0.00 H new