USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 320 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 Single : A 5 GLN : amide:sc= -0.272 K(o=-0.27,f=-2!) USER MOD Single : A 7 GLN : amide:sc= -2.17! C(o=-2.2!,f=-7.9!) USER MOD Single : A 10 ASN : amide:sc= -0.493 K(o=-0.49,f=-3.9!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 140:sc= -4.13! USER MOD Single : A 32 TYR OH : rot 105:sc= 0.0341 USER MOD Single : A 36 SER OG : rot 50:sc= -0.202! USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.0429 X(o=-0.043,f=-0.29) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 9.816 -9.964 -2.182 1.00 0.00 N ATOM 36 CA ARG A 3 9.124 -9.670 -0.896 1.00 0.00 C ATOM 37 C ARG A 3 8.603 -8.232 -0.917 1.00 0.00 C ATOM 38 O ARG A 3 9.290 -7.319 -1.328 1.00 0.00 O ATOM 39 CB ARG A 3 10.106 -9.843 0.264 1.00 0.00 C ATOM 40 CG ARG A 3 9.693 -11.050 1.108 1.00 0.00 C ATOM 41 CD ARG A 3 9.806 -12.323 0.266 1.00 0.00 C ATOM 42 NE ARG A 3 8.483 -13.007 0.218 1.00 0.00 N ATOM 43 CZ ARG A 3 8.237 -14.009 1.015 1.00 0.00 C ATOM 44 NH1 ARG A 3 8.718 -15.191 0.747 1.00 0.00 N ATOM 45 NH2 ARG A 3 7.509 -13.829 2.083 1.00 0.00 N ATOM 0 HA ARG A 3 8.288 -10.357 -0.766 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.117 -9.983 -0.119 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.120 -8.943 0.879 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.330 -11.126 1.989 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.670 -10.926 1.464 1.00 0.00 H new ATOM 0 HD2 ARG A 3 10.136 -12.076 -0.743 1.00 0.00 H new ATOM 0 HD3 ARG A 3 10.556 -12.989 0.693 1.00 0.00 H new ATOM 0 HE ARG A 3 7.769 -12.691 -0.439 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.288 -15.333 -0.087 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.525 -15.974 1.372 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.133 -12.905 2.294 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.316 -14.613 2.707 1.00 0.00 H new ATOM 59 N CYS A 4 7.391 -8.024 -0.481 1.00 0.00 N ATOM 60 CA CYS A 4 6.825 -6.647 -0.482 1.00 0.00 C ATOM 61 C CYS A 4 6.314 -6.302 0.918 1.00 0.00 C ATOM 62 O CYS A 4 6.497 -7.051 1.857 1.00 0.00 O ATOM 63 CB CYS A 4 5.666 -6.576 -1.478 1.00 0.00 C ATOM 64 SG CYS A 4 4.495 -7.912 -1.129 1.00 0.00 S ATOM 0 H CYS A 4 6.768 -8.749 -0.124 1.00 0.00 H new ATOM 0 HA CYS A 4 7.599 -5.936 -0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.166 -5.610 -1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.042 -6.663 -2.498 1.00 0.00 H new ATOM 69 N GLN A 5 5.677 -5.174 1.067 1.00 0.00 N ATOM 70 CA GLN A 5 5.152 -4.785 2.406 1.00 0.00 C ATOM 71 C GLN A 5 4.284 -5.916 2.956 1.00 0.00 C ATOM 72 O GLN A 5 4.215 -6.991 2.393 1.00 0.00 O ATOM 73 CB GLN A 5 4.311 -3.513 2.277 1.00 0.00 C ATOM 74 CG GLN A 5 5.225 -2.332 1.933 1.00 0.00 C ATOM 75 CD GLN A 5 5.364 -1.421 3.153 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.122 -1.838 4.268 1.00 0.00 O ATOM 77 NE2 GLN A 5 5.746 -0.184 2.990 1.00 0.00 N ATOM 0 H GLN A 5 5.497 -4.504 0.319 1.00 0.00 H new ATOM 0 HA GLN A 5 5.985 -4.600 3.084 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.555 -3.640 1.502 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.781 -3.318 3.209 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.205 -2.695 1.624 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.813 -1.772 1.093 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.950 0.168 2.055 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.841 0.431 3.798 1.00 0.00 H new ATOM 86 N LEU A 6 3.616 -5.685 4.054 1.00 0.00 N ATOM 87 CA LEU A 6 2.753 -6.749 4.639 1.00 0.00 C ATOM 88 C LEU A 6 1.346 -6.652 4.047 1.00 0.00 C ATOM 89 O LEU A 6 0.687 -5.637 4.155 1.00 0.00 O ATOM 90 CB LEU A 6 2.681 -6.565 6.156 1.00 0.00 C ATOM 91 CG LEU A 6 2.830 -7.924 6.842 1.00 0.00 C ATOM 92 CD1 LEU A 6 4.313 -8.285 6.950 1.00 0.00 C ATOM 93 CD2 LEU A 6 2.222 -7.853 8.246 1.00 0.00 C ATOM 0 H LEU A 6 3.631 -4.806 4.570 1.00 0.00 H new ATOM 0 HA LEU A 6 3.175 -7.727 4.408 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.469 -5.889 6.489 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.731 -6.108 6.433 1.00 0.00 H new ATOM 0 HG LEU A 6 2.314 -8.684 6.256 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.417 -9.254 7.439 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.749 -8.334 5.952 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.831 -7.525 7.536 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.327 -8.820 8.737 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.741 -7.092 8.829 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.165 -7.596 8.172 1.00 0.00 H new ATOM 105 N GLN A 7 0.881 -7.699 3.424 1.00 0.00 N ATOM 106 CA GLN A 7 -0.484 -7.665 2.830 1.00 0.00 C ATOM 107 C GLN A 7 -1.513 -7.416 3.934 1.00 0.00 C ATOM 108 O GLN A 7 -1.325 -7.810 5.068 1.00 0.00 O ATOM 109 CB GLN A 7 -0.781 -9.003 2.147 1.00 0.00 C ATOM 110 CG GLN A 7 -2.258 -9.059 1.752 1.00 0.00 C ATOM 111 CD GLN A 7 -3.026 -9.897 2.774 1.00 0.00 C ATOM 112 OE1 GLN A 7 -3.050 -9.576 3.947 1.00 0.00 O ATOM 113 NE2 GLN A 7 -3.660 -10.968 2.378 1.00 0.00 N ATOM 0 H GLN A 7 1.387 -8.576 3.301 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.539 -6.864 2.093 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.153 -9.120 1.264 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.542 -9.827 2.819 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.672 -8.052 1.707 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.364 -9.492 0.757 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.640 -11.238 1.395 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.175 -11.534 3.052 1.00 0.00 H new ATOM 122 N GLY A 8 -2.598 -6.763 3.616 1.00 0.00 N ATOM 123 CA GLY A 8 -3.633 -6.490 4.653 1.00 0.00 C ATOM 124 C GLY A 8 -3.021 -5.639 5.766 1.00 0.00 C ATOM 125 O GLY A 8 -2.931 -6.057 6.904 1.00 0.00 O ATOM 0 H GLY A 8 -2.812 -6.407 2.684 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.482 -5.971 4.208 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.011 -7.427 5.062 1.00 0.00 H new ATOM 129 N PHE A 9 -2.596 -4.446 5.447 1.00 0.00 N ATOM 130 CA PHE A 9 -1.985 -3.568 6.486 1.00 0.00 C ATOM 131 C PHE A 9 -2.152 -2.103 6.074 1.00 0.00 C ATOM 132 O PHE A 9 -3.081 -1.746 5.379 1.00 0.00 O ATOM 133 CB PHE A 9 -0.497 -3.900 6.615 1.00 0.00 C ATOM 134 CG PHE A 9 -0.144 -4.074 8.072 1.00 0.00 C ATOM 135 CD1 PHE A 9 -0.694 -5.131 8.806 1.00 0.00 C ATOM 136 CD2 PHE A 9 0.738 -3.178 8.690 1.00 0.00 C ATOM 137 CE1 PHE A 9 -0.365 -5.294 10.156 1.00 0.00 C ATOM 138 CE2 PHE A 9 1.067 -3.340 10.041 1.00 0.00 C ATOM 139 CZ PHE A 9 0.516 -4.398 10.774 1.00 0.00 C ATOM 0 H PHE A 9 -2.646 -4.042 4.512 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.478 -3.732 7.444 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.268 -4.812 6.063 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.104 -3.103 6.177 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.374 -5.822 8.329 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.164 -2.363 8.124 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.790 -6.110 10.721 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.746 -2.649 10.518 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.770 -4.523 11.816 1.00 0.00 H new ATOM 149 N ASN A 10 -1.257 -1.250 6.497 1.00 0.00 N ATOM 150 CA ASN A 10 -1.368 0.190 6.126 1.00 0.00 C ATOM 151 C ASN A 10 -0.798 0.397 4.723 1.00 0.00 C ATOM 152 O ASN A 10 0.224 -0.156 4.369 1.00 0.00 O ATOM 153 CB ASN A 10 -0.582 1.039 7.128 1.00 0.00 C ATOM 154 CG ASN A 10 -1.474 2.164 7.654 1.00 0.00 C ATOM 155 OD1 ASN A 10 -2.618 2.283 7.258 1.00 0.00 O ATOM 156 ND2 ASN A 10 -0.998 3.003 8.533 1.00 0.00 N ATOM 0 H ASN A 10 -0.456 -1.488 7.082 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.416 0.490 6.142 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.236 0.418 7.954 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.304 1.457 6.650 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.585 3.758 8.888 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.039 2.904 8.865 1.00 0.00 H new ATOM 163 N CYS A 11 -1.451 1.191 3.919 1.00 0.00 N ATOM 164 CA CYS A 11 -0.947 1.432 2.538 1.00 0.00 C ATOM 165 C CYS A 11 -0.488 2.885 2.405 1.00 0.00 C ATOM 166 O CYS A 11 -0.885 3.744 3.167 1.00 0.00 O ATOM 167 CB CYS A 11 -2.066 1.155 1.533 1.00 0.00 C ATOM 168 SG CYS A 11 -1.428 1.348 -0.150 1.00 0.00 S ATOM 0 H CYS A 11 -2.312 1.683 4.159 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.106 0.769 2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.453 0.146 1.673 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.897 1.841 1.699 1.00 0.00 H new ATOM 173 N VAL A 12 0.345 3.167 1.440 1.00 0.00 N ATOM 174 CA VAL A 12 0.828 4.565 1.259 1.00 0.00 C ATOM 175 C VAL A 12 0.394 5.081 -0.114 1.00 0.00 C ATOM 176 O VAL A 12 0.632 4.454 -1.128 1.00 0.00 O ATOM 177 CB VAL A 12 2.355 4.594 1.353 1.00 0.00 C ATOM 178 CG1 VAL A 12 2.952 3.836 0.165 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.838 6.045 1.326 1.00 0.00 C ATOM 0 H VAL A 12 0.711 2.490 0.770 1.00 0.00 H new ATOM 0 HA VAL A 12 0.403 5.199 2.037 1.00 0.00 H new ATOM 0 HB VAL A 12 2.672 4.122 2.283 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.040 3.856 0.230 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.606 2.802 0.182 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.636 4.309 -0.765 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.926 6.068 1.393 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.522 6.516 0.396 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.411 6.586 2.170 1.00 0.00 H new ATOM 189 N VAL A 13 -0.238 6.221 -0.155 1.00 0.00 N ATOM 190 CA VAL A 13 -0.684 6.782 -1.462 1.00 0.00 C ATOM 191 C VAL A 13 0.029 8.111 -1.716 1.00 0.00 C ATOM 192 O VAL A 13 -0.140 8.731 -2.748 1.00 0.00 O ATOM 193 CB VAL A 13 -2.197 7.008 -1.430 1.00 0.00 C ATOM 194 CG1 VAL A 13 -2.890 5.763 -0.874 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.515 8.206 -0.533 1.00 0.00 C ATOM 0 H VAL A 13 -0.465 6.789 0.661 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.440 6.082 -2.261 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.554 7.203 -2.441 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.968 5.926 -0.852 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.665 4.907 -1.510 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.532 5.568 0.137 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.593 8.367 -0.510 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.156 8.010 0.477 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.023 9.096 -0.926 1.00 0.00 H new ATOM 205 N ARG A 14 0.828 8.555 -0.782 1.00 0.00 N ATOM 206 CA ARG A 14 1.552 9.843 -0.970 1.00 0.00 C ATOM 207 C ARG A 14 2.898 9.577 -1.648 1.00 0.00 C ATOM 208 O ARG A 14 3.940 9.963 -1.155 1.00 0.00 O ATOM 209 CB ARG A 14 1.787 10.494 0.395 1.00 0.00 C ATOM 210 CG ARG A 14 2.160 11.965 0.203 1.00 0.00 C ATOM 211 CD ARG A 14 0.895 12.823 0.274 1.00 0.00 C ATOM 212 NE ARG A 14 1.276 14.264 0.290 1.00 0.00 N ATOM 213 CZ ARG A 14 0.859 15.038 1.255 1.00 0.00 C ATOM 214 NH1 ARG A 14 -0.411 15.315 1.366 1.00 0.00 N ATOM 215 NH2 ARG A 14 1.714 15.534 2.108 1.00 0.00 N ATOM 0 H ARG A 14 1.010 8.080 0.102 1.00 0.00 H new ATOM 0 HA ARG A 14 0.958 10.509 -1.595 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.889 10.413 1.008 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.583 9.972 0.926 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.867 12.276 0.972 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.654 12.104 -0.759 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.252 12.615 -0.581 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.324 12.576 1.169 1.00 0.00 H new ATOM 0 HE ARG A 14 1.862 14.645 -0.453 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.078 14.927 0.699 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.737 15.920 2.120 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.707 15.317 2.020 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.389 16.139 2.862 1.00 0.00 H new ATOM 229 N SER A 15 2.885 8.917 -2.774 1.00 0.00 N ATOM 230 CA SER A 15 4.164 8.626 -3.479 1.00 0.00 C ATOM 231 C SER A 15 4.197 9.384 -4.809 1.00 0.00 C ATOM 232 O SER A 15 3.318 9.243 -5.636 1.00 0.00 O ATOM 233 CB SER A 15 4.268 7.124 -3.745 1.00 0.00 C ATOM 234 OG SER A 15 5.478 6.852 -4.441 1.00 0.00 O ATOM 0 H SER A 15 2.045 8.567 -3.235 1.00 0.00 H new ATOM 0 HA SER A 15 5.002 8.944 -2.859 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.245 6.574 -2.804 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.414 6.787 -4.332 1.00 0.00 H new ATOM 0 HG SER A 15 5.548 5.889 -4.611 1.00 0.00 H new ATOM 240 N TYR A 16 5.204 10.186 -5.019 1.00 0.00 N ATOM 241 CA TYR A 16 5.294 10.953 -6.293 1.00 0.00 C ATOM 242 C TYR A 16 6.683 10.756 -6.905 1.00 0.00 C ATOM 243 O TYR A 16 7.618 11.460 -6.581 1.00 0.00 O ATOM 244 CB TYR A 16 5.065 12.439 -6.012 1.00 0.00 C ATOM 245 CG TYR A 16 5.789 12.833 -4.748 1.00 0.00 C ATOM 246 CD1 TYR A 16 5.277 12.455 -3.499 1.00 0.00 C ATOM 247 CD2 TYR A 16 6.972 13.577 -4.822 1.00 0.00 C ATOM 248 CE1 TYR A 16 5.949 12.822 -2.327 1.00 0.00 C ATOM 249 CE2 TYR A 16 7.643 13.944 -3.649 1.00 0.00 C ATOM 250 CZ TYR A 16 7.132 13.565 -2.403 1.00 0.00 C ATOM 251 OH TYR A 16 7.792 13.928 -1.247 1.00 0.00 O ATOM 0 H TYR A 16 5.969 10.343 -4.363 1.00 0.00 H new ATOM 0 HA TYR A 16 4.535 10.596 -6.989 1.00 0.00 H new ATOM 0 HB2 TYR A 16 5.423 13.037 -6.850 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.999 12.640 -5.910 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.364 11.881 -3.441 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.367 13.868 -5.784 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.554 12.532 -1.365 1.00 0.00 H new ATOM 0 HE2 TYR A 16 8.555 14.520 -3.706 1.00 0.00 H new ATOM 0 HH TYR A 16 8.596 14.439 -1.476 1.00 0.00 H new ATOM 261 N GLY A 17 6.823 9.804 -7.786 1.00 0.00 N ATOM 262 CA GLY A 17 8.153 9.563 -8.414 1.00 0.00 C ATOM 263 C GLY A 17 9.083 8.900 -7.398 1.00 0.00 C ATOM 264 O GLY A 17 10.286 8.880 -7.562 1.00 0.00 O ATOM 0 H GLY A 17 6.076 9.184 -8.098 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.043 8.926 -9.292 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.582 10.505 -8.755 1.00 0.00 H new ATOM 268 N LEU A 18 8.533 8.353 -6.349 1.00 0.00 N ATOM 269 CA LEU A 18 9.385 7.691 -5.321 1.00 0.00 C ATOM 270 C LEU A 18 9.248 6.172 -5.444 1.00 0.00 C ATOM 271 O LEU A 18 8.331 5.682 -6.077 1.00 0.00 O ATOM 272 CB LEU A 18 8.936 8.131 -3.925 1.00 0.00 C ATOM 273 CG LEU A 18 9.844 9.257 -3.429 1.00 0.00 C ATOM 274 CD1 LEU A 18 9.342 10.596 -3.971 1.00 0.00 C ATOM 275 CD2 LEU A 18 9.826 9.290 -1.900 1.00 0.00 C ATOM 0 H LEU A 18 7.531 8.336 -6.159 1.00 0.00 H new ATOM 0 HA LEU A 18 10.426 7.976 -5.475 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.901 8.471 -3.954 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.975 7.287 -3.236 1.00 0.00 H new ATOM 0 HG LEU A 18 10.861 9.082 -3.779 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.990 11.398 -3.617 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.353 10.575 -5.061 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.324 10.771 -3.622 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.473 10.092 -1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.808 9.464 -1.552 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.184 8.337 -1.511 1.00 0.00 H new ATOM 287 N PRO A 19 10.168 5.470 -4.834 1.00 0.00 N ATOM 288 CA PRO A 19 10.184 3.996 -4.850 1.00 0.00 C ATOM 289 C PRO A 19 9.156 3.439 -3.862 1.00 0.00 C ATOM 290 O PRO A 19 8.045 3.109 -4.228 1.00 0.00 O ATOM 291 CB PRO A 19 11.610 3.652 -4.408 1.00 0.00 C ATOM 292 CG PRO A 19 12.135 4.881 -3.631 1.00 0.00 C ATOM 293 CD PRO A 19 11.273 6.080 -4.067 1.00 0.00 C ATOM 0 HA PRO A 19 9.929 3.573 -5.822 1.00 0.00 H new ATOM 0 HB2 PRO A 19 11.617 2.762 -3.778 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.243 3.438 -5.269 1.00 0.00 H new ATOM 0 HG2 PRO A 19 12.059 4.720 -2.556 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.187 5.059 -3.853 1.00 0.00 H new ATOM 0 HD2 PRO A 19 10.901 6.637 -3.207 1.00 0.00 H new ATOM 0 HD3 PRO A 19 11.843 6.780 -4.678 1.00 0.00 H new ATOM 301 N THR A 20 9.515 3.336 -2.613 1.00 0.00 N ATOM 302 CA THR A 20 8.556 2.803 -1.603 1.00 0.00 C ATOM 303 C THR A 20 7.924 1.514 -2.131 1.00 0.00 C ATOM 304 O THR A 20 6.753 1.475 -2.457 1.00 0.00 O ATOM 305 CB THR A 20 7.461 3.838 -1.341 1.00 0.00 C ATOM 306 OG1 THR A 20 8.057 5.113 -1.142 1.00 0.00 O ATOM 307 CG2 THR A 20 6.668 3.443 -0.094 1.00 0.00 C ATOM 0 H THR A 20 10.430 3.597 -2.247 1.00 0.00 H new ATOM 0 HA THR A 20 9.087 2.594 -0.674 1.00 0.00 H new ATOM 0 HB THR A 20 6.787 3.879 -2.197 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.357 5.779 -0.976 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.888 4.182 0.091 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.212 2.465 -0.248 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.338 3.400 0.765 1.00 0.00 H new ATOM 315 N ILE A 21 8.686 0.459 -2.218 1.00 0.00 N ATOM 316 CA ILE A 21 8.127 -0.826 -2.725 1.00 0.00 C ATOM 317 C ILE A 21 6.770 -1.087 -2.057 1.00 0.00 C ATOM 318 O ILE A 21 6.710 -1.378 -0.879 1.00 0.00 O ATOM 319 CB ILE A 21 9.089 -1.964 -2.378 1.00 0.00 C ATOM 320 CG1 ILE A 21 10.382 -1.797 -3.181 1.00 0.00 C ATOM 321 CG2 ILE A 21 8.442 -3.306 -2.727 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.044 -1.559 -4.653 1.00 0.00 C ATOM 0 H ILE A 21 9.672 0.431 -1.960 1.00 0.00 H new ATOM 0 HA ILE A 21 7.998 -0.770 -3.806 1.00 0.00 H new ATOM 0 HB ILE A 21 9.315 -1.938 -1.312 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.959 -0.959 -2.790 1.00 0.00 H new ATOM 0 HG13 ILE A 21 11.003 -2.687 -3.079 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.128 -4.116 -2.479 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.520 -3.424 -2.158 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.216 -3.335 -3.793 1.00 0.00 H new ATOM 0 HD11 ILE A 21 10.965 -1.440 -5.223 1.00 0.00 H new ATOM 0 HD12 ILE A 21 9.485 -2.411 -5.040 1.00 0.00 H new ATOM 0 HD13 ILE A 21 9.441 -0.656 -4.746 1.00 0.00 H new ATOM 334 N PRO A 22 5.716 -0.972 -2.829 1.00 0.00 N ATOM 335 CA PRO A 22 4.345 -1.188 -2.334 1.00 0.00 C ATOM 336 C PRO A 22 4.049 -2.687 -2.204 1.00 0.00 C ATOM 337 O PRO A 22 4.901 -3.520 -2.442 1.00 0.00 O ATOM 338 CB PRO A 22 3.467 -0.548 -3.410 1.00 0.00 C ATOM 339 CG PRO A 22 4.317 -0.513 -4.703 1.00 0.00 C ATOM 340 CD PRO A 22 5.790 -0.619 -4.262 1.00 0.00 C ATOM 0 HA PRO A 22 4.176 -0.761 -1.345 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.554 -1.125 -3.561 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.164 0.457 -3.117 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.050 -1.337 -5.365 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.143 0.410 -5.256 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.323 -1.380 -4.832 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.320 0.322 -4.413 1.00 0.00 H new ATOM 348 N CYS A 23 2.848 -3.032 -1.827 1.00 0.00 N ATOM 349 CA CYS A 23 2.495 -4.472 -1.681 1.00 0.00 C ATOM 350 C CYS A 23 2.952 -5.241 -2.922 1.00 0.00 C ATOM 351 O CYS A 23 3.456 -4.670 -3.869 1.00 0.00 O ATOM 352 CB CYS A 23 0.980 -4.609 -1.523 1.00 0.00 C ATOM 353 SG CYS A 23 0.459 -3.795 0.007 1.00 0.00 S ATOM 0 H CYS A 23 2.095 -2.378 -1.614 1.00 0.00 H new ATOM 0 HA CYS A 23 2.992 -4.881 -0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.472 -4.161 -2.377 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.699 -5.662 -1.501 1.00 0.00 H new ATOM 358 N CYS A 24 2.781 -6.535 -2.924 1.00 0.00 N ATOM 359 CA CYS A 24 3.209 -7.344 -4.100 1.00 0.00 C ATOM 360 C CYS A 24 2.226 -7.128 -5.253 1.00 0.00 C ATOM 361 O CYS A 24 1.218 -6.464 -5.109 1.00 0.00 O ATOM 362 CB CYS A 24 3.229 -8.825 -3.720 1.00 0.00 C ATOM 363 SG CYS A 24 4.687 -9.164 -2.703 1.00 0.00 S ATOM 0 H CYS A 24 2.363 -7.067 -2.161 1.00 0.00 H new ATOM 0 HA CYS A 24 4.207 -7.034 -4.410 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.322 -9.084 -3.173 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.247 -9.442 -4.618 1.00 0.00 H new ATOM 368 N ARG A 25 2.514 -7.684 -6.400 1.00 0.00 N ATOM 369 CA ARG A 25 1.598 -7.513 -7.562 1.00 0.00 C ATOM 370 C ARG A 25 0.285 -8.251 -7.290 1.00 0.00 C ATOM 371 O ARG A 25 0.278 -9.359 -6.791 1.00 0.00 O ATOM 372 CB ARG A 25 2.254 -8.087 -8.818 1.00 0.00 C ATOM 373 CG ARG A 25 1.359 -7.820 -10.029 1.00 0.00 C ATOM 374 CD ARG A 25 1.360 -9.043 -10.947 1.00 0.00 C ATOM 375 NE ARG A 25 2.348 -8.839 -12.042 1.00 0.00 N ATOM 376 CZ ARG A 25 3.476 -9.496 -12.033 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.393 -9.203 -11.154 1.00 0.00 N ATOM 378 NH2 ARG A 25 3.683 -10.445 -12.906 1.00 0.00 N ATOM 0 H ARG A 25 3.344 -8.249 -6.581 1.00 0.00 H new ATOM 0 HA ARG A 25 1.395 -6.452 -7.711 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.233 -7.633 -8.969 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.414 -9.159 -8.700 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.343 -7.599 -9.701 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.716 -6.945 -10.572 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.611 -9.938 -10.378 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.365 -9.199 -11.364 1.00 0.00 H new ATOM 0 HE ARG A 25 2.144 -8.186 -12.799 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.229 -8.461 -10.474 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.275 -9.716 -11.146 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.964 -10.672 -13.593 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.564 -10.960 -12.901 1.00 0.00 H new ATOM 392 N GLY A 26 -0.824 -7.645 -7.611 1.00 0.00 N ATOM 393 CA GLY A 26 -2.134 -8.312 -7.369 1.00 0.00 C ATOM 394 C GLY A 26 -2.870 -7.595 -6.238 1.00 0.00 C ATOM 395 O GLY A 26 -4.063 -7.752 -6.059 1.00 0.00 O ATOM 0 H GLY A 26 -0.880 -6.717 -8.030 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.736 -8.295 -8.277 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.978 -9.359 -7.110 1.00 0.00 H new ATOM 399 N LEU A 27 -2.169 -6.805 -5.472 1.00 0.00 N ATOM 400 CA LEU A 27 -2.829 -6.074 -4.351 1.00 0.00 C ATOM 401 C LEU A 27 -3.247 -4.681 -4.827 1.00 0.00 C ATOM 402 O LEU A 27 -2.847 -4.229 -5.882 1.00 0.00 O ATOM 403 CB LEU A 27 -1.850 -5.944 -3.182 1.00 0.00 C ATOM 404 CG LEU A 27 -1.599 -7.324 -2.572 1.00 0.00 C ATOM 405 CD1 LEU A 27 -0.176 -7.778 -2.901 1.00 0.00 C ATOM 406 CD2 LEU A 27 -1.772 -7.249 -1.053 1.00 0.00 C ATOM 0 H LEU A 27 -1.169 -6.633 -5.573 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.711 -6.625 -4.026 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.911 -5.510 -3.526 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.255 -5.269 -2.428 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.312 -8.038 -2.985 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.002 -8.761 -2.466 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.052 -7.832 -3.983 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.538 -7.065 -2.489 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.593 -8.232 -0.617 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.060 -6.534 -0.641 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.786 -6.927 -0.818 1.00 0.00 H new ATOM 418 N THR A 28 -4.050 -3.996 -4.059 1.00 0.00 N ATOM 419 CA THR A 28 -4.492 -2.634 -4.471 1.00 0.00 C ATOM 420 C THR A 28 -4.386 -1.681 -3.278 1.00 0.00 C ATOM 421 O THR A 28 -4.202 -2.096 -2.152 1.00 0.00 O ATOM 422 CB THR A 28 -5.944 -2.692 -4.950 1.00 0.00 C ATOM 423 OG1 THR A 28 -6.438 -4.016 -4.794 1.00 0.00 O ATOM 424 CG2 THR A 28 -6.012 -2.291 -6.424 1.00 0.00 C ATOM 0 H THR A 28 -4.419 -4.321 -3.165 1.00 0.00 H new ATOM 0 HA THR A 28 -3.857 -2.275 -5.281 1.00 0.00 H new ATOM 0 HB THR A 28 -6.551 -2.005 -4.361 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.369 -4.056 -5.098 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.046 -2.332 -6.765 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.631 -1.277 -6.543 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.407 -2.978 -7.016 1.00 0.00 H new ATOM 432 N CYS A 29 -4.499 -0.402 -3.519 1.00 0.00 N ATOM 433 CA CYS A 29 -4.405 0.578 -2.399 1.00 0.00 C ATOM 434 C CYS A 29 -5.670 1.441 -2.368 1.00 0.00 C ATOM 435 O CYS A 29 -6.073 2.006 -3.365 1.00 0.00 O ATOM 436 CB CYS A 29 -3.181 1.471 -2.612 1.00 0.00 C ATOM 437 SG CYS A 29 -2.855 2.415 -1.101 1.00 0.00 S ATOM 0 H CYS A 29 -4.652 0.006 -4.441 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.308 0.045 -1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.314 0.863 -2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.353 2.149 -3.448 1.00 0.00 H new ATOM 442 N ARG A 30 -6.297 1.548 -1.227 1.00 0.00 N ATOM 443 CA ARG A 30 -7.534 2.374 -1.131 1.00 0.00 C ATOM 444 C ARG A 30 -7.360 3.429 -0.038 1.00 0.00 C ATOM 445 O ARG A 30 -7.308 3.118 1.136 1.00 0.00 O ATOM 446 CB ARG A 30 -8.722 1.475 -0.784 1.00 0.00 C ATOM 447 CG ARG A 30 -9.862 1.727 -1.774 1.00 0.00 C ATOM 448 CD ARG A 30 -11.204 1.544 -1.063 1.00 0.00 C ATOM 449 NE ARG A 30 -11.422 2.674 -0.116 1.00 0.00 N ATOM 450 CZ ARG A 30 -12.428 2.644 0.713 1.00 0.00 C ATOM 451 NH1 ARG A 30 -13.617 2.322 0.286 1.00 0.00 N ATOM 452 NH2 ARG A 30 -12.246 2.939 1.972 1.00 0.00 N ATOM 0 H ARG A 30 -6.006 1.099 -0.358 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.716 2.866 -2.086 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.421 0.428 -0.819 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.059 1.676 0.233 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.788 2.736 -2.181 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.787 1.038 -2.615 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.012 1.506 -1.793 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.216 0.596 -0.524 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.785 3.470 -0.116 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.761 2.093 -0.698 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.403 2.299 0.935 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.317 3.193 2.307 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.033 2.915 2.620 1.00 0.00 H new ATOM 466 N SER A 31 -7.267 4.677 -0.410 1.00 0.00 N ATOM 467 CA SER A 31 -7.093 5.748 0.611 1.00 0.00 C ATOM 468 C SER A 31 -8.370 5.869 1.445 1.00 0.00 C ATOM 469 O SER A 31 -9.425 5.407 1.055 1.00 0.00 O ATOM 470 CB SER A 31 -6.811 7.079 -0.087 1.00 0.00 C ATOM 471 OG SER A 31 -5.457 7.106 -0.516 1.00 0.00 O ATOM 0 H SER A 31 -7.304 5.001 -1.377 1.00 0.00 H new ATOM 0 HA SER A 31 -6.256 5.496 1.262 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.478 7.204 -0.940 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.006 7.908 0.593 1.00 0.00 H new ATOM 0 HG SER A 31 -5.403 7.520 -1.403 1.00 0.00 H new ATOM 477 N TYR A 32 -8.286 6.489 2.590 1.00 0.00 N ATOM 478 CA TYR A 32 -9.494 6.641 3.448 1.00 0.00 C ATOM 479 C TYR A 32 -10.398 7.730 2.870 1.00 0.00 C ATOM 480 O TYR A 32 -11.459 7.457 2.341 1.00 0.00 O ATOM 481 CB TYR A 32 -9.068 7.037 4.863 1.00 0.00 C ATOM 482 CG TYR A 32 -8.372 5.874 5.529 1.00 0.00 C ATOM 483 CD1 TYR A 32 -8.980 4.613 5.549 1.00 0.00 C ATOM 484 CD2 TYR A 32 -7.122 6.060 6.131 1.00 0.00 C ATOM 485 CE1 TYR A 32 -8.335 3.537 6.170 1.00 0.00 C ATOM 486 CE2 TYR A 32 -6.477 4.983 6.751 1.00 0.00 C ATOM 487 CZ TYR A 32 -7.083 3.722 6.771 1.00 0.00 C ATOM 488 OH TYR A 32 -6.448 2.660 7.383 1.00 0.00 O ATOM 0 H TYR A 32 -7.431 6.897 2.969 1.00 0.00 H new ATOM 0 HA TYR A 32 -10.036 5.696 3.480 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -8.402 7.899 4.825 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -9.940 7.334 5.446 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.945 4.471 5.086 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.655 7.034 6.117 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -8.803 2.564 6.186 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.512 5.126 7.214 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.716 2.344 6.813 1.00 0.00 H new ATOM 498 N PHE A 33 -9.986 8.964 2.971 1.00 0.00 N ATOM 499 CA PHE A 33 -10.816 10.079 2.434 1.00 0.00 C ATOM 500 C PHE A 33 -10.314 11.410 3.004 1.00 0.00 C ATOM 501 O PHE A 33 -10.030 12.329 2.262 1.00 0.00 O ATOM 502 CB PHE A 33 -12.280 9.869 2.834 1.00 0.00 C ATOM 503 CG PHE A 33 -13.126 9.680 1.597 1.00 0.00 C ATOM 504 CD1 PHE A 33 -12.600 9.022 0.478 1.00 0.00 C ATOM 505 CD2 PHE A 33 -14.440 10.165 1.569 1.00 0.00 C ATOM 506 CE1 PHE A 33 -13.388 8.848 -0.666 1.00 0.00 C ATOM 507 CE2 PHE A 33 -15.227 9.992 0.426 1.00 0.00 C ATOM 508 CZ PHE A 33 -14.701 9.332 -0.693 1.00 0.00 C ATOM 0 H PHE A 33 -9.107 9.249 3.404 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.738 10.097 1.347 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -12.368 8.997 3.483 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -12.638 10.727 3.403 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -11.587 8.649 0.498 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -14.846 10.673 2.431 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -12.982 8.340 -1.528 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -16.240 10.367 0.406 1.00 0.00 H new ATOM 0 HZ PHE A 33 -15.309 9.197 -1.576 1.00 0.00 H new ATOM 518 N PRO A 34 -10.213 11.473 4.310 1.00 0.00 N ATOM 519 CA PRO A 34 -9.742 12.682 5.010 1.00 0.00 C ATOM 520 C PRO A 34 -8.215 12.780 4.938 1.00 0.00 C ATOM 521 O PRO A 34 -7.508 12.127 5.680 1.00 0.00 O ATOM 522 CB PRO A 34 -10.207 12.465 6.451 1.00 0.00 C ATOM 523 CG PRO A 34 -10.401 10.939 6.624 1.00 0.00 C ATOM 524 CD PRO A 34 -10.562 10.352 5.209 1.00 0.00 C ATOM 0 HA PRO A 34 -10.126 13.606 4.578 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.470 12.845 7.158 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -11.138 12.999 6.643 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -9.545 10.495 7.132 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -11.279 10.727 7.234 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -9.903 9.498 5.055 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.580 10.004 5.035 1.00 0.00 H new ATOM 532 N GLY A 35 -7.701 13.587 4.051 1.00 0.00 N ATOM 533 CA GLY A 35 -6.221 13.723 3.937 1.00 0.00 C ATOM 534 C GLY A 35 -5.708 12.801 2.831 1.00 0.00 C ATOM 535 O GLY A 35 -4.756 13.107 2.142 1.00 0.00 O ATOM 0 H GLY A 35 -8.241 14.158 3.401 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.956 14.757 3.715 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.748 13.469 4.885 1.00 0.00 H new ATOM 539 N SER A 36 -6.334 11.671 2.659 1.00 0.00 N ATOM 540 CA SER A 36 -5.888 10.723 1.596 1.00 0.00 C ATOM 541 C SER A 36 -4.372 10.527 1.688 1.00 0.00 C ATOM 542 O SER A 36 -3.626 10.990 0.847 1.00 0.00 O ATOM 543 CB SER A 36 -6.246 11.294 0.223 1.00 0.00 C ATOM 544 OG SER A 36 -6.050 12.702 0.234 1.00 0.00 O ATOM 0 H SER A 36 -7.136 11.361 3.208 1.00 0.00 H new ATOM 0 HA SER A 36 -6.386 9.763 1.733 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.626 10.835 -0.547 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.283 11.061 -0.021 1.00 0.00 H new ATOM 0 HG SER A 36 -5.159 12.905 0.587 1.00 0.00 H new ATOM 550 N THR A 37 -3.912 9.846 2.700 1.00 0.00 N ATOM 551 CA THR A 37 -2.445 9.619 2.839 1.00 0.00 C ATOM 552 C THR A 37 -2.176 8.126 3.037 1.00 0.00 C ATOM 553 O THR A 37 -1.729 7.444 2.139 1.00 0.00 O ATOM 554 CB THR A 37 -1.918 10.407 4.044 1.00 0.00 C ATOM 555 OG1 THR A 37 -2.433 11.730 4.002 1.00 0.00 O ATOM 556 CG2 THR A 37 -0.390 10.451 3.996 1.00 0.00 C ATOM 0 H THR A 37 -4.487 9.437 3.437 1.00 0.00 H new ATOM 0 HA THR A 37 -1.936 9.959 1.937 1.00 0.00 H new ATOM 0 HB THR A 37 -2.237 9.921 4.966 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.099 12.236 4.772 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.015 11.011 4.853 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.004 9.435 4.026 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.069 10.938 3.075 1.00 0.00 H new ATOM 564 N TYR A 38 -2.454 7.613 4.203 1.00 0.00 N ATOM 565 CA TYR A 38 -2.220 6.164 4.454 1.00 0.00 C ATOM 566 C TYR A 38 -3.568 5.450 4.566 1.00 0.00 C ATOM 567 O TYR A 38 -4.362 5.737 5.440 1.00 0.00 O ATOM 568 CB TYR A 38 -1.439 5.989 5.760 1.00 0.00 C ATOM 569 CG TYR A 38 0.031 5.830 5.453 1.00 0.00 C ATOM 570 CD1 TYR A 38 0.745 6.890 4.884 1.00 0.00 C ATOM 571 CD2 TYR A 38 0.679 4.622 5.738 1.00 0.00 C ATOM 572 CE1 TYR A 38 2.109 6.744 4.600 1.00 0.00 C ATOM 573 CE2 TYR A 38 2.042 4.476 5.453 1.00 0.00 C ATOM 574 CZ TYR A 38 2.758 5.538 4.885 1.00 0.00 C ATOM 575 OH TYR A 38 4.101 5.394 4.606 1.00 0.00 O ATOM 0 H TYR A 38 -2.833 8.135 4.993 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.646 5.738 3.631 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.595 6.852 6.407 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.805 5.116 6.300 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.244 7.821 4.664 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.128 3.804 6.177 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.660 7.563 4.161 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.542 3.544 5.671 1.00 0.00 H new ATOM 0 HH TYR A 38 4.395 4.496 4.866 1.00 0.00 H new ATOM 585 N GLY A 39 -3.837 4.525 3.685 1.00 0.00 N ATOM 586 CA GLY A 39 -5.137 3.801 3.742 1.00 0.00 C ATOM 587 C GLY A 39 -4.895 2.336 4.110 1.00 0.00 C ATOM 588 O GLY A 39 -4.234 2.032 5.083 1.00 0.00 O ATOM 0 H GLY A 39 -3.213 4.240 2.930 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.792 4.267 4.478 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.643 3.865 2.779 1.00 0.00 H new ATOM 592 N ARG A 40 -5.429 1.427 3.340 1.00 0.00 N ATOM 593 CA ARG A 40 -5.231 -0.016 3.649 1.00 0.00 C ATOM 594 C ARG A 40 -4.837 -0.762 2.372 1.00 0.00 C ATOM 595 O ARG A 40 -5.304 -0.456 1.293 1.00 0.00 O ATOM 596 CB ARG A 40 -6.532 -0.602 4.197 1.00 0.00 C ATOM 597 CG ARG A 40 -6.240 -1.391 5.477 1.00 0.00 C ATOM 598 CD ARG A 40 -7.499 -2.145 5.909 1.00 0.00 C ATOM 599 NE ARG A 40 -7.114 -3.317 6.743 1.00 0.00 N ATOM 600 CZ ARG A 40 -7.883 -3.701 7.725 1.00 0.00 C ATOM 601 NH1 ARG A 40 -8.225 -2.854 8.657 1.00 0.00 N ATOM 602 NH2 ARG A 40 -8.311 -4.934 7.776 1.00 0.00 N ATOM 0 H ARG A 40 -5.992 1.622 2.512 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.441 -0.123 4.392 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -7.244 0.197 4.404 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.991 -1.253 3.453 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.423 -2.093 5.306 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.919 -0.714 6.269 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.156 -1.484 6.474 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.056 -2.476 5.033 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.249 -3.820 6.547 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.891 -1.891 8.618 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.826 -3.155 9.424 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -8.044 -5.597 7.048 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.912 -5.234 8.544 1.00 0.00 H new ATOM 616 N CYS A 41 -3.985 -1.742 2.487 1.00 0.00 N ATOM 617 CA CYS A 41 -3.565 -2.511 1.282 1.00 0.00 C ATOM 618 C CYS A 41 -4.223 -3.891 1.311 1.00 0.00 C ATOM 619 O CYS A 41 -4.041 -4.656 2.237 1.00 0.00 O ATOM 620 CB CYS A 41 -2.043 -2.672 1.283 1.00 0.00 C ATOM 621 SG CYS A 41 -1.524 -3.498 -0.241 1.00 0.00 S ATOM 0 H CYS A 41 -3.561 -2.044 3.364 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.871 -1.977 0.382 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.563 -1.696 1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.728 -3.253 2.150 1.00 0.00 H new ATOM 626 N GLN A 42 -4.995 -4.214 0.309 1.00 0.00 N ATOM 627 CA GLN A 42 -5.667 -5.542 0.288 1.00 0.00 C ATOM 628 C GLN A 42 -5.131 -6.374 -0.878 1.00 0.00 C ATOM 629 O GLN A 42 -4.349 -5.904 -1.682 1.00 0.00 O ATOM 630 CB GLN A 42 -7.174 -5.349 0.124 1.00 0.00 C ATOM 631 CG GLN A 42 -7.917 -6.283 1.081 1.00 0.00 C ATOM 632 CD GLN A 42 -9.000 -5.501 1.822 1.00 0.00 C ATOM 633 OE1 GLN A 42 -8.732 -4.463 2.394 1.00 0.00 O ATOM 634 NE2 GLN A 42 -10.224 -5.957 1.835 1.00 0.00 N ATOM 0 H GLN A 42 -5.188 -3.616 -0.494 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.465 -6.061 1.225 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.443 -4.313 0.329 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.468 -5.557 -0.905 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -8.365 -7.107 0.526 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.218 -6.721 1.794 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -10.449 -6.828 1.355 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -10.955 -5.442 2.325 1.00 0.00 H new ATOM 643 N ARG A 43 -5.550 -7.605 -0.980 1.00 0.00 N ATOM 644 CA ARG A 43 -5.069 -8.467 -2.094 1.00 0.00 C ATOM 645 C ARG A 43 -6.256 -8.879 -2.965 1.00 0.00 C ATOM 646 O ARG A 43 -6.638 -10.032 -3.008 1.00 0.00 O ATOM 647 CB ARG A 43 -4.398 -9.717 -1.518 1.00 0.00 C ATOM 648 CG ARG A 43 -3.549 -10.386 -2.600 1.00 0.00 C ATOM 649 CD ARG A 43 -4.267 -11.633 -3.118 1.00 0.00 C ATOM 650 NE ARG A 43 -3.549 -12.853 -2.652 1.00 0.00 N ATOM 651 CZ ARG A 43 -2.541 -13.322 -3.337 1.00 0.00 C ATOM 652 NH1 ARG A 43 -2.731 -13.777 -4.545 1.00 0.00 N ATOM 653 NH2 ARG A 43 -1.346 -13.334 -2.816 1.00 0.00 N ATOM 0 H ARG A 43 -6.206 -8.051 -0.339 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.349 -7.915 -2.698 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.774 -9.448 -0.666 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.154 -10.412 -1.152 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.372 -9.690 -3.419 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.574 -10.657 -2.195 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.297 -11.646 -2.761 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.307 -11.616 -4.207 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.845 -13.323 -1.796 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.666 -13.766 -4.953 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.945 -14.144 -5.081 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.198 -12.977 -1.872 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -0.560 -13.701 -3.352 1.00 0.00 H new ATOM 667 N TYR A 44 -6.847 -7.946 -3.660 1.00 0.00 N ATOM 668 CA TYR A 44 -8.012 -8.283 -4.524 1.00 0.00 C ATOM 669 C TYR A 44 -7.565 -8.323 -5.988 1.00 0.00 C ATOM 670 O TYR A 44 -6.599 -7.651 -6.310 1.00 0.00 O ATOM 671 CB TYR A 44 -9.099 -7.222 -4.350 1.00 0.00 C ATOM 672 CG TYR A 44 -10.403 -7.893 -3.994 1.00 0.00 C ATOM 673 CD1 TYR A 44 -10.605 -8.388 -2.699 1.00 0.00 C ATOM 674 CD2 TYR A 44 -11.411 -8.023 -4.957 1.00 0.00 C ATOM 675 CE1 TYR A 44 -11.815 -9.011 -2.370 1.00 0.00 C ATOM 676 CE2 TYR A 44 -12.619 -8.646 -4.627 1.00 0.00 C ATOM 677 CZ TYR A 44 -12.821 -9.139 -3.332 1.00 0.00 C ATOM 678 OH TYR A 44 -14.013 -9.754 -3.007 1.00 0.00 O ATOM 679 OXT TYR A 44 -8.198 -9.022 -6.762 1.00 0.00 O ATOM 0 H TYR A 44 -6.572 -6.964 -3.666 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.408 -9.258 -4.238 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -8.814 -6.519 -3.568 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -9.212 -6.647 -5.269 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -9.828 -8.289 -1.955 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -11.256 -7.642 -5.956 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -11.971 -9.393 -1.372 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -13.396 -8.747 -5.371 1.00 0.00 H new ATOM 0 HH TYR A 44 -14.603 -9.759 -3.790 1.00 0.00 H new