USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=11 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 :FLIP amide:sc= -1.16 F(o=-3.7!,f=-1.2) USER MOD Single : A 7 GLN : amide:sc= -0.422 K(o=-0.42,f=-2.6!) USER MOD Single : A 10 ASN : amide:sc= -0.311 X(o=-0.31,f=-0.5!) 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 170:sc= -0.179 USER MOD Single : A 28 THR OG1 : rot 140:sc= -1.04 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00242 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 49:sc= 0.12 USER MOD Single : A 37 THR OG1 : rot -11:sc= 0.796 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc=-0.00397 X(o=-0.004,f=-0.07) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 10.922 -6.753 -1.690 1.00 0.00 N ATOM 36 CA ARG A 3 10.443 -5.951 -0.530 1.00 0.00 C ATOM 37 C ARG A 3 8.975 -5.570 -0.744 1.00 0.00 C ATOM 38 O ARG A 3 8.664 -4.645 -1.467 1.00 0.00 O ATOM 39 CB ARG A 3 11.286 -4.681 -0.402 1.00 0.00 C ATOM 40 CG ARG A 3 12.412 -4.918 0.606 1.00 0.00 C ATOM 41 CD ARG A 3 13.765 -4.739 -0.087 1.00 0.00 C ATOM 42 NE ARG A 3 14.202 -3.321 0.030 1.00 0.00 N ATOM 43 CZ ARG A 3 14.941 -2.949 1.040 1.00 0.00 C ATOM 44 NH1 ARG A 3 14.822 -3.548 2.193 1.00 0.00 N ATOM 45 NH2 ARG A 3 15.800 -1.977 0.895 1.00 0.00 N ATOM 0 HA ARG A 3 10.537 -6.541 0.382 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.703 -4.409 -1.372 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.662 -3.848 -0.078 1.00 0.00 H new ATOM 0 HG2 ARG A 3 12.323 -4.219 1.438 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.335 -5.922 1.023 1.00 0.00 H new ATOM 0 HD2 ARG A 3 14.507 -5.397 0.366 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.687 -5.021 -1.137 1.00 0.00 H new ATOM 0 HE ARG A 3 13.925 -2.641 -0.678 1.00 0.00 H new ATOM 0 HH11 ARG A 3 14.151 -4.308 2.306 1.00 0.00 H new ATOM 0 HH12 ARG A 3 15.400 -3.256 2.981 1.00 0.00 H new ATOM 0 HH21 ARG A 3 15.893 -1.509 -0.007 1.00 0.00 H new ATOM 0 HH22 ARG A 3 16.378 -1.685 1.683 1.00 0.00 H new ATOM 59 N CYS A 4 8.073 -6.277 -0.121 1.00 0.00 N ATOM 60 CA CYS A 4 6.628 -5.956 -0.288 1.00 0.00 C ATOM 61 C CYS A 4 5.908 -6.123 1.052 1.00 0.00 C ATOM 62 O CYS A 4 6.208 -7.015 1.821 1.00 0.00 O ATOM 63 CB CYS A 4 6.011 -6.903 -1.320 1.00 0.00 C ATOM 64 SG CYS A 4 6.383 -6.304 -2.987 1.00 0.00 S ATOM 0 H CYS A 4 8.274 -7.063 0.497 1.00 0.00 H new ATOM 0 HA CYS A 4 6.523 -4.926 -0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.406 -7.910 -1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.932 -6.962 -1.176 1.00 0.00 H new ATOM 69 N GLN A 5 4.960 -5.273 1.337 1.00 0.00 N ATOM 70 CA GLN A 5 4.223 -5.385 2.628 1.00 0.00 C ATOM 71 C GLN A 5 3.406 -6.679 2.635 1.00 0.00 C ATOM 72 O GLN A 5 3.583 -7.541 1.797 1.00 0.00 O ATOM 73 CB GLN A 5 3.286 -4.187 2.785 1.00 0.00 C ATOM 74 CG GLN A 5 3.996 -3.082 3.569 1.00 0.00 C ATOM 75 CD GLN A 5 3.591 -1.717 3.011 1.00 0.00 C ATOM 76 OE1 GLN A 5 2.456 -1.595 2.381 1.00 0.00 O flip ATOM 77 NE2 GLN A 5 4.317 -0.752 3.150 1.00 0.00 N flip ATOM 0 H GLN A 5 4.664 -4.506 0.733 1.00 0.00 H new ATOM 0 HA GLN A 5 4.934 -5.399 3.454 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.985 -3.816 1.805 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.377 -4.489 3.304 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.735 -3.146 4.625 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.076 -3.209 3.499 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.205 -0.848 3.643 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.038 0.154 2.774 1.00 0.00 H new ATOM 86 N LEU A 6 2.512 -6.823 3.574 1.00 0.00 N ATOM 87 CA LEU A 6 1.687 -8.062 3.632 1.00 0.00 C ATOM 88 C LEU A 6 0.235 -7.727 3.283 1.00 0.00 C ATOM 89 O LEU A 6 -0.136 -6.576 3.163 1.00 0.00 O ATOM 90 CB LEU A 6 1.748 -8.649 5.044 1.00 0.00 C ATOM 91 CG LEU A 6 2.599 -9.918 5.032 1.00 0.00 C ATOM 92 CD1 LEU A 6 4.062 -9.550 4.779 1.00 0.00 C ATOM 93 CD2 LEU A 6 2.479 -10.622 6.386 1.00 0.00 C ATOM 0 H LEU A 6 2.317 -6.137 4.303 1.00 0.00 H new ATOM 0 HA LEU A 6 2.074 -8.789 2.918 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.173 -7.920 5.734 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.743 -8.876 5.399 1.00 0.00 H new ATOM 0 HG LEU A 6 2.250 -10.583 4.242 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.669 -10.455 4.771 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.149 -9.046 3.817 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.412 -8.886 5.569 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.085 -11.528 6.380 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.829 -9.956 7.175 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.437 -10.884 6.569 1.00 0.00 H new ATOM 105 N GLN A 7 -0.591 -8.725 3.123 1.00 0.00 N ATOM 106 CA GLN A 7 -2.017 -8.464 2.785 1.00 0.00 C ATOM 107 C GLN A 7 -2.703 -7.789 3.974 1.00 0.00 C ATOM 108 O GLN A 7 -2.383 -8.048 5.117 1.00 0.00 O ATOM 109 CB GLN A 7 -2.719 -9.789 2.476 1.00 0.00 C ATOM 110 CG GLN A 7 -4.182 -9.521 2.113 1.00 0.00 C ATOM 111 CD GLN A 7 -5.084 -9.975 3.260 1.00 0.00 C ATOM 112 OE1 GLN A 7 -4.707 -10.823 4.046 1.00 0.00 O ATOM 113 NE2 GLN A 7 -6.268 -9.442 3.395 1.00 0.00 N ATOM 0 H GLN A 7 -0.339 -9.709 3.212 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.072 -7.812 1.913 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.216 -10.295 1.652 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.663 -10.452 3.339 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.331 -8.459 1.918 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.444 -10.053 1.198 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.585 -8.731 2.736 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.876 -9.737 4.159 1.00 0.00 H new ATOM 122 N GLY A 8 -3.644 -6.923 3.716 1.00 0.00 N ATOM 123 CA GLY A 8 -4.345 -6.232 4.837 1.00 0.00 C ATOM 124 C GLY A 8 -3.315 -5.540 5.730 1.00 0.00 C ATOM 125 O GLY A 8 -3.098 -5.928 6.860 1.00 0.00 O ATOM 0 H GLY A 8 -3.958 -6.664 2.781 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.051 -5.501 4.443 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.922 -6.951 5.418 1.00 0.00 H new ATOM 129 N PHE A 9 -2.679 -4.515 5.231 1.00 0.00 N ATOM 130 CA PHE A 9 -1.662 -3.797 6.054 1.00 0.00 C ATOM 131 C PHE A 9 -1.678 -2.308 5.701 1.00 0.00 C ATOM 132 O PHE A 9 -2.593 -1.822 5.066 1.00 0.00 O ATOM 133 CB PHE A 9 -0.275 -4.373 5.767 1.00 0.00 C ATOM 134 CG PHE A 9 0.140 -5.281 6.898 1.00 0.00 C ATOM 135 CD1 PHE A 9 -0.222 -6.634 6.880 1.00 0.00 C ATOM 136 CD2 PHE A 9 0.888 -4.771 7.966 1.00 0.00 C ATOM 137 CE1 PHE A 9 0.163 -7.476 7.932 1.00 0.00 C ATOM 138 CE2 PHE A 9 1.273 -5.613 9.016 1.00 0.00 C ATOM 139 CZ PHE A 9 0.910 -6.965 8.999 1.00 0.00 C ATOM 0 H PHE A 9 -2.819 -4.144 4.291 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.897 -3.923 7.111 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.287 -4.927 4.828 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.448 -3.566 5.651 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.798 -7.028 6.056 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.168 -3.728 7.980 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.117 -8.519 7.919 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.850 -5.219 9.840 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.207 -7.614 9.810 1.00 0.00 H new ATOM 149 N ASN A 10 -0.674 -1.580 6.107 1.00 0.00 N ATOM 150 CA ASN A 10 -0.633 -0.125 5.796 1.00 0.00 C ATOM 151 C ASN A 10 0.073 0.096 4.455 1.00 0.00 C ATOM 152 O ASN A 10 1.043 -0.566 4.137 1.00 0.00 O ATOM 153 CB ASN A 10 0.129 0.612 6.899 1.00 0.00 C ATOM 154 CG ASN A 10 -0.864 1.275 7.853 1.00 0.00 C ATOM 155 OD1 ASN A 10 -1.916 1.721 7.441 1.00 0.00 O ATOM 156 ND2 ASN A 10 -0.574 1.359 9.123 1.00 0.00 N ATOM 0 H ASN A 10 0.120 -1.932 6.641 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.651 0.259 5.737 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.763 -0.086 7.446 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.786 1.364 6.461 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.230 1.799 9.768 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.309 0.985 9.470 1.00 0.00 H new ATOM 163 N CYS A 11 -0.406 1.019 3.666 1.00 0.00 N ATOM 164 CA CYS A 11 0.239 1.283 2.349 1.00 0.00 C ATOM 165 C CYS A 11 0.192 2.783 2.052 1.00 0.00 C ATOM 166 O CYS A 11 -0.621 3.506 2.593 1.00 0.00 O ATOM 167 CB CYS A 11 -0.510 0.524 1.250 1.00 0.00 C ATOM 168 SG CYS A 11 0.109 1.045 -0.370 1.00 0.00 S ATOM 0 H CYS A 11 -1.216 1.602 3.877 1.00 0.00 H new ATOM 0 HA CYS A 11 1.276 0.948 2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.372 -0.550 1.376 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.580 0.719 1.323 1.00 0.00 H new ATOM 173 N VAL A 12 1.058 3.256 1.200 1.00 0.00 N ATOM 174 CA VAL A 12 1.059 4.710 0.869 1.00 0.00 C ATOM 175 C VAL A 12 0.322 4.934 -0.453 1.00 0.00 C ATOM 176 O VAL A 12 0.384 4.121 -1.355 1.00 0.00 O ATOM 177 CB VAL A 12 2.502 5.202 0.742 1.00 0.00 C ATOM 178 CG1 VAL A 12 3.205 4.442 -0.383 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.503 6.699 0.427 1.00 0.00 C ATOM 0 H VAL A 12 1.765 2.700 0.718 1.00 0.00 H new ATOM 0 HA VAL A 12 0.555 5.264 1.661 1.00 0.00 H new ATOM 0 HB VAL A 12 3.029 5.027 1.680 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.233 4.793 -0.473 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.204 3.376 -0.157 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.680 4.614 -1.322 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.531 7.051 0.336 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.975 6.874 -0.511 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.004 7.240 1.231 1.00 0.00 H new ATOM 189 N VAL A 13 -0.372 6.031 -0.578 1.00 0.00 N ATOM 190 CA VAL A 13 -1.112 6.307 -1.840 1.00 0.00 C ATOM 191 C VAL A 13 -0.605 7.613 -2.457 1.00 0.00 C ATOM 192 O VAL A 13 -0.754 7.852 -3.638 1.00 0.00 O ATOM 193 CB VAL A 13 -2.607 6.433 -1.539 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.109 5.138 -0.898 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.833 7.599 -0.575 1.00 0.00 C ATOM 0 H VAL A 13 -0.458 6.749 0.141 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.950 5.488 -2.540 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.152 6.614 -2.466 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.174 5.227 -0.683 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.945 4.306 -1.583 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.566 4.957 0.030 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.897 7.691 -0.359 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.289 7.416 0.352 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.474 8.522 -1.030 1.00 0.00 H new ATOM 205 N ARG A 14 -0.004 8.459 -1.665 1.00 0.00 N ATOM 206 CA ARG A 14 0.512 9.748 -2.207 1.00 0.00 C ATOM 207 C ARG A 14 1.962 9.948 -1.756 1.00 0.00 C ATOM 208 O ARG A 14 2.314 10.968 -1.200 1.00 0.00 O ATOM 209 CB ARG A 14 -0.347 10.902 -1.687 1.00 0.00 C ATOM 210 CG ARG A 14 -1.062 11.575 -2.859 1.00 0.00 C ATOM 211 CD ARG A 14 -2.479 11.010 -2.987 1.00 0.00 C ATOM 212 NE ARG A 14 -2.626 10.328 -4.304 1.00 0.00 N ATOM 213 CZ ARG A 14 -3.048 10.999 -5.341 1.00 0.00 C ATOM 214 NH1 ARG A 14 -2.322 11.964 -5.834 1.00 0.00 N ATOM 215 NH2 ARG A 14 -4.196 10.702 -5.885 1.00 0.00 N ATOM 0 H ARG A 14 0.152 8.313 -0.668 1.00 0.00 H new ATOM 0 HA ARG A 14 0.469 9.726 -3.296 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -1.076 10.531 -0.967 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.277 11.626 -1.164 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.102 12.653 -2.703 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.507 11.406 -3.782 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.676 10.307 -2.178 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.211 11.812 -2.897 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.397 9.338 -4.395 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.424 12.195 -5.409 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.652 12.488 -6.644 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.763 9.946 -5.500 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.527 11.226 -6.695 1.00 0.00 H new ATOM 229 N SER A 15 2.804 8.977 -1.987 1.00 0.00 N ATOM 230 CA SER A 15 4.227 9.110 -1.570 1.00 0.00 C ATOM 231 C SER A 15 4.747 10.496 -1.959 1.00 0.00 C ATOM 232 O SER A 15 4.572 10.946 -3.074 1.00 0.00 O ATOM 233 CB SER A 15 5.065 8.038 -2.269 1.00 0.00 C ATOM 234 OG SER A 15 6.444 8.356 -2.132 1.00 0.00 O ATOM 0 H SER A 15 2.567 8.098 -2.447 1.00 0.00 H new ATOM 0 HA SER A 15 4.301 8.984 -0.490 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.861 7.060 -1.834 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.796 7.980 -3.324 1.00 0.00 H new ATOM 0 HG SER A 15 6.984 7.670 -2.578 1.00 0.00 H new ATOM 240 N TYR A 16 5.388 11.175 -1.047 1.00 0.00 N ATOM 241 CA TYR A 16 5.920 12.532 -1.362 1.00 0.00 C ATOM 242 C TYR A 16 7.449 12.494 -1.338 1.00 0.00 C ATOM 243 O TYR A 16 8.071 12.786 -0.336 1.00 0.00 O ATOM 244 CB TYR A 16 5.420 13.532 -0.318 1.00 0.00 C ATOM 245 CG TYR A 16 3.929 13.714 -0.465 1.00 0.00 C ATOM 246 CD1 TYR A 16 3.379 13.995 -1.722 1.00 0.00 C ATOM 247 CD2 TYR A 16 3.097 13.603 0.655 1.00 0.00 C ATOM 248 CE1 TYR A 16 1.995 14.164 -1.857 1.00 0.00 C ATOM 249 CE2 TYR A 16 1.714 13.772 0.518 1.00 0.00 C ATOM 250 CZ TYR A 16 1.163 14.054 -0.737 1.00 0.00 C ATOM 251 OH TYR A 16 -0.200 14.221 -0.871 1.00 0.00 O ATOM 0 H TYR A 16 5.566 10.849 -0.097 1.00 0.00 H new ATOM 0 HA TYR A 16 5.577 12.838 -2.350 1.00 0.00 H new ATOM 0 HB2 TYR A 16 5.656 13.175 0.685 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.927 14.488 -0.443 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.021 14.081 -2.586 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.522 13.387 1.624 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.570 14.379 -2.826 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.072 13.685 1.382 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.630 14.111 0.002 1.00 0.00 H new ATOM 261 N GLY A 17 8.064 12.131 -2.432 1.00 0.00 N ATOM 262 CA GLY A 17 9.553 12.072 -2.466 1.00 0.00 C ATOM 263 C GLY A 17 10.054 11.255 -1.275 1.00 0.00 C ATOM 264 O GLY A 17 10.996 11.626 -0.606 1.00 0.00 O ATOM 0 H GLY A 17 7.599 11.873 -3.303 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.889 11.620 -3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.969 13.079 -2.432 1.00 0.00 H new ATOM 268 N LEU A 18 9.429 10.140 -1.005 1.00 0.00 N ATOM 269 CA LEU A 18 9.868 9.298 0.143 1.00 0.00 C ATOM 270 C LEU A 18 10.187 7.884 -0.348 1.00 0.00 C ATOM 271 O LEU A 18 9.579 7.403 -1.284 1.00 0.00 O ATOM 272 CB LEU A 18 8.746 9.230 1.183 1.00 0.00 C ATOM 273 CG LEU A 18 8.951 10.324 2.232 1.00 0.00 C ATOM 274 CD1 LEU A 18 7.677 11.163 2.350 1.00 0.00 C ATOM 275 CD2 LEU A 18 9.260 9.676 3.584 1.00 0.00 C ATOM 0 H LEU A 18 8.634 9.777 -1.530 1.00 0.00 H new ATOM 0 HA LEU A 18 10.759 9.737 0.592 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.778 9.355 0.697 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.739 8.251 1.661 1.00 0.00 H new ATOM 0 HG LEU A 18 9.781 10.965 1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.823 11.943 3.098 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.453 11.621 1.387 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.847 10.524 2.650 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.407 10.453 4.335 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.428 9.038 3.880 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.166 9.076 3.501 1.00 0.00 H new ATOM 287 N PRO A 19 11.131 7.257 0.308 1.00 0.00 N ATOM 288 CA PRO A 19 11.556 5.888 -0.029 1.00 0.00 C ATOM 289 C PRO A 19 10.553 4.875 0.531 1.00 0.00 C ATOM 290 O PRO A 19 10.664 4.440 1.659 1.00 0.00 O ATOM 291 CB PRO A 19 12.915 5.754 0.665 1.00 0.00 C ATOM 292 CG PRO A 19 12.930 6.806 1.800 1.00 0.00 C ATOM 293 CD PRO A 19 11.862 7.858 1.443 1.00 0.00 C ATOM 0 HA PRO A 19 11.614 5.703 -1.102 1.00 0.00 H new ATOM 0 HB2 PRO A 19 13.050 4.749 1.065 1.00 0.00 H new ATOM 0 HB3 PRO A 19 13.729 5.929 -0.038 1.00 0.00 H new ATOM 0 HG2 PRO A 19 12.710 6.341 2.761 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.914 7.267 1.887 1.00 0.00 H new ATOM 0 HD2 PRO A 19 11.199 8.055 2.285 1.00 0.00 H new ATOM 0 HD3 PRO A 19 12.316 8.809 1.166 1.00 0.00 H new ATOM 301 N THR A 20 9.573 4.502 -0.247 1.00 0.00 N ATOM 302 CA THR A 20 8.566 3.524 0.250 1.00 0.00 C ATOM 303 C THR A 20 8.317 2.453 -0.814 1.00 0.00 C ATOM 304 O THR A 20 8.618 2.632 -1.976 1.00 0.00 O ATOM 305 CB THR A 20 7.253 4.256 0.546 1.00 0.00 C ATOM 306 OG1 THR A 20 6.211 3.305 0.720 1.00 0.00 O ATOM 307 CG2 THR A 20 6.910 5.185 -0.618 1.00 0.00 C ATOM 0 H THR A 20 9.427 4.831 -1.201 1.00 0.00 H new ATOM 0 HA THR A 20 8.939 3.052 1.159 1.00 0.00 H new ATOM 0 HB THR A 20 7.363 4.845 1.456 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.412 3.755 1.066 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.976 5.705 -0.406 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.709 5.914 -0.749 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.800 4.599 -1.531 1.00 0.00 H new ATOM 315 N ILE A 21 7.764 1.337 -0.420 1.00 0.00 N ATOM 316 CA ILE A 21 7.488 0.252 -1.401 1.00 0.00 C ATOM 317 C ILE A 21 6.016 -0.166 -1.286 1.00 0.00 C ATOM 318 O ILE A 21 5.543 -0.450 -0.202 1.00 0.00 O ATOM 319 CB ILE A 21 8.386 -0.949 -1.093 1.00 0.00 C ATOM 320 CG1 ILE A 21 9.841 -0.584 -1.392 1.00 0.00 C ATOM 321 CG2 ILE A 21 7.972 -2.136 -1.966 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.034 -0.435 -2.901 1.00 0.00 C ATOM 0 H ILE A 21 7.492 1.131 0.541 1.00 0.00 H new ATOM 0 HA ILE A 21 7.690 0.606 -2.412 1.00 0.00 H new ATOM 0 HB ILE A 21 8.284 -1.218 -0.042 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.104 0.346 -0.888 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.507 -1.355 -1.005 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.612 -2.990 -1.746 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.934 -2.397 -1.757 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.074 -1.868 -3.017 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.071 -0.175 -3.111 1.00 0.00 H new ATOM 0 HD12 ILE A 21 9.789 -1.376 -3.394 1.00 0.00 H new ATOM 0 HD13 ILE A 21 9.380 0.352 -3.276 1.00 0.00 H new ATOM 334 N PRO A 22 5.328 -0.184 -2.402 1.00 0.00 N ATOM 335 CA PRO A 22 3.902 -0.558 -2.445 1.00 0.00 C ATOM 336 C PRO A 22 3.740 -2.078 -2.354 1.00 0.00 C ATOM 337 O PRO A 22 4.688 -2.823 -2.495 1.00 0.00 O ATOM 338 CB PRO A 22 3.435 -0.037 -3.805 1.00 0.00 C ATOM 339 CG PRO A 22 4.703 0.088 -4.683 1.00 0.00 C ATOM 340 CD PRO A 22 5.902 0.161 -3.720 1.00 0.00 C ATOM 0 HA PRO A 22 3.327 -0.146 -1.616 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.716 -0.720 -4.257 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.937 0.927 -3.702 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.796 -0.767 -5.353 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.654 0.979 -5.309 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.687 -0.538 -4.008 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.347 1.156 -3.713 1.00 0.00 H new ATOM 348 N CYS A 23 2.542 -2.540 -2.119 1.00 0.00 N ATOM 349 CA CYS A 23 2.314 -4.009 -2.020 1.00 0.00 C ATOM 350 C CYS A 23 2.700 -4.676 -3.342 1.00 0.00 C ATOM 351 O CYS A 23 2.547 -4.104 -4.404 1.00 0.00 O ATOM 352 CB CYS A 23 0.838 -4.278 -1.722 1.00 0.00 C ATOM 353 SG CYS A 23 0.418 -3.613 -0.092 1.00 0.00 S ATOM 0 H CYS A 23 1.711 -1.963 -1.991 1.00 0.00 H new ATOM 0 HA CYS A 23 2.926 -4.418 -1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.212 -3.817 -2.486 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.640 -5.349 -1.751 1.00 0.00 H new ATOM 358 N CYS A 24 3.199 -5.880 -3.289 1.00 0.00 N ATOM 359 CA CYS A 24 3.594 -6.581 -4.544 1.00 0.00 C ATOM 360 C CYS A 24 2.368 -6.745 -5.445 1.00 0.00 C ATOM 361 O CYS A 24 1.243 -6.588 -5.016 1.00 0.00 O ATOM 362 CB CYS A 24 4.162 -7.959 -4.200 1.00 0.00 C ATOM 363 SG CYS A 24 5.970 -7.879 -4.183 1.00 0.00 S ATOM 0 H CYS A 24 3.351 -6.409 -2.430 1.00 0.00 H new ATOM 0 HA CYS A 24 4.351 -5.995 -5.065 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.793 -8.284 -3.227 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.827 -8.695 -4.931 1.00 0.00 H new ATOM 368 N ARG A 25 2.578 -7.063 -6.694 1.00 0.00 N ATOM 369 CA ARG A 25 1.427 -7.238 -7.623 1.00 0.00 C ATOM 370 C ARG A 25 0.351 -8.091 -6.947 1.00 0.00 C ATOM 371 O ARG A 25 0.640 -8.922 -6.110 1.00 0.00 O ATOM 372 CB ARG A 25 1.903 -7.936 -8.899 1.00 0.00 C ATOM 373 CG ARG A 25 0.694 -8.391 -9.718 1.00 0.00 C ATOM 374 CD ARG A 25 1.165 -8.931 -11.070 1.00 0.00 C ATOM 375 NE ARG A 25 0.957 -7.893 -12.120 1.00 0.00 N ATOM 376 CZ ARG A 25 1.677 -7.912 -13.207 1.00 0.00 C ATOM 377 NH1 ARG A 25 1.620 -8.937 -14.012 1.00 0.00 N ATOM 378 NH2 ARG A 25 2.459 -6.905 -13.491 1.00 0.00 N ATOM 0 H ARG A 25 3.498 -7.209 -7.110 1.00 0.00 H new ATOM 0 HA ARG A 25 1.012 -6.262 -7.875 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.519 -7.257 -9.488 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.526 -8.793 -8.645 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.145 -9.163 -9.178 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.008 -7.557 -9.867 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.219 -9.204 -11.017 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.614 -9.836 -11.324 1.00 0.00 H new ATOM 0 HE ARG A 25 0.252 -7.168 -11.988 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.011 -9.725 -13.792 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.184 -8.950 -14.862 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.507 -6.103 -12.862 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.022 -6.920 -14.341 1.00 0.00 H new ATOM 392 N GLY A 26 -0.888 -7.892 -7.307 1.00 0.00 N ATOM 393 CA GLY A 26 -1.981 -8.693 -6.686 1.00 0.00 C ATOM 394 C GLY A 26 -2.526 -7.954 -5.462 1.00 0.00 C ATOM 395 O GLY A 26 -3.500 -8.365 -4.859 1.00 0.00 O ATOM 0 H GLY A 26 -1.190 -7.210 -8.003 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.780 -8.859 -7.409 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.606 -9.674 -6.394 1.00 0.00 H new ATOM 399 N LEU A 27 -1.909 -6.866 -5.085 1.00 0.00 N ATOM 400 CA LEU A 27 -2.394 -6.109 -3.898 1.00 0.00 C ATOM 401 C LEU A 27 -2.651 -4.652 -4.291 1.00 0.00 C ATOM 402 O LEU A 27 -1.782 -3.974 -4.804 1.00 0.00 O ATOM 403 CB LEU A 27 -1.335 -6.157 -2.795 1.00 0.00 C ATOM 404 CG LEU A 27 -1.452 -7.480 -2.035 1.00 0.00 C ATOM 405 CD1 LEU A 27 -0.127 -8.239 -2.126 1.00 0.00 C ATOM 406 CD2 LEU A 27 -1.773 -7.196 -0.566 1.00 0.00 C ATOM 0 H LEU A 27 -1.091 -6.470 -5.548 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.319 -6.557 -3.536 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.339 -6.060 -3.227 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.468 -5.319 -2.111 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.248 -8.082 -2.474 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.210 -9.182 -1.585 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.106 -8.440 -3.172 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.668 -7.637 -1.686 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.857 -8.138 -0.023 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.976 -6.595 -0.129 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.716 -6.653 -0.498 1.00 0.00 H new ATOM 418 N THR A 28 -3.837 -4.163 -4.054 1.00 0.00 N ATOM 419 CA THR A 28 -4.147 -2.750 -4.414 1.00 0.00 C ATOM 420 C THR A 28 -4.113 -1.886 -3.153 1.00 0.00 C ATOM 421 O THR A 28 -4.442 -2.332 -2.072 1.00 0.00 O ATOM 422 CB THR A 28 -5.539 -2.676 -5.044 1.00 0.00 C ATOM 423 OG1 THR A 28 -6.172 -3.944 -4.937 1.00 0.00 O ATOM 424 CG2 THR A 28 -5.412 -2.290 -6.518 1.00 0.00 C ATOM 0 H THR A 28 -4.605 -4.681 -3.627 1.00 0.00 H new ATOM 0 HA THR A 28 -3.407 -2.386 -5.127 1.00 0.00 H new ATOM 0 HB THR A 28 -6.136 -1.926 -4.524 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.118 -3.820 -4.714 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.404 -2.237 -6.967 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.925 -1.318 -6.599 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.817 -3.039 -7.040 1.00 0.00 H new ATOM 432 N CYS A 29 -3.718 -0.647 -3.281 1.00 0.00 N ATOM 433 CA CYS A 29 -3.664 0.244 -2.088 1.00 0.00 C ATOM 434 C CYS A 29 -4.859 1.198 -2.112 1.00 0.00 C ATOM 435 O CYS A 29 -5.168 1.795 -3.125 1.00 0.00 O ATOM 436 CB CYS A 29 -2.365 1.051 -2.111 1.00 0.00 C ATOM 437 SG CYS A 29 -0.977 -0.032 -1.687 1.00 0.00 S ATOM 0 H CYS A 29 -3.431 -0.215 -4.159 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.699 -0.360 -1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.212 1.487 -3.098 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.425 1.878 -1.403 1.00 0.00 H new ATOM 442 N ARG A 30 -5.534 1.345 -1.006 1.00 0.00 N ATOM 443 CA ARG A 30 -6.710 2.260 -0.968 1.00 0.00 C ATOM 444 C ARG A 30 -6.489 3.334 0.099 1.00 0.00 C ATOM 445 O ARG A 30 -5.695 3.169 1.006 1.00 0.00 O ATOM 446 CB ARG A 30 -7.967 1.458 -0.630 1.00 0.00 C ATOM 447 CG ARG A 30 -8.868 1.380 -1.862 1.00 0.00 C ATOM 448 CD ARG A 30 -9.563 2.726 -2.074 1.00 0.00 C ATOM 449 NE ARG A 30 -10.076 3.230 -0.769 1.00 0.00 N ATOM 450 CZ ARG A 30 -11.188 2.758 -0.280 1.00 0.00 C ATOM 451 NH1 ARG A 30 -12.315 2.961 -0.903 1.00 0.00 N ATOM 452 NH2 ARG A 30 -11.173 2.078 0.836 1.00 0.00 N ATOM 0 H ARG A 30 -5.323 0.872 -0.127 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.831 2.736 -1.941 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.694 0.455 -0.302 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.501 1.929 0.195 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.278 1.121 -2.741 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.610 0.592 -1.733 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.865 3.444 -2.505 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.384 2.616 -2.782 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.557 3.944 -0.258 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.328 3.490 -1.775 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.184 2.591 -0.519 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.292 1.917 1.323 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.043 1.708 1.220 1.00 0.00 H new ATOM 466 N SER A 31 -7.184 4.433 -0.001 1.00 0.00 N ATOM 467 CA SER A 31 -7.016 5.517 1.007 1.00 0.00 C ATOM 468 C SER A 31 -8.312 5.675 1.805 1.00 0.00 C ATOM 469 O SER A 31 -9.386 5.361 1.332 1.00 0.00 O ATOM 470 CB SER A 31 -6.694 6.829 0.294 1.00 0.00 C ATOM 471 OG SER A 31 -6.949 6.686 -1.098 1.00 0.00 O ATOM 0 H SER A 31 -7.862 4.627 -0.738 1.00 0.00 H new ATOM 0 HA SER A 31 -6.201 5.262 1.684 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.300 7.637 0.705 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.651 7.098 0.458 1.00 0.00 H new ATOM 0 HG SER A 31 -6.744 7.528 -1.556 1.00 0.00 H new ATOM 477 N TYR A 32 -8.220 6.160 3.012 1.00 0.00 N ATOM 478 CA TYR A 32 -9.448 6.334 3.842 1.00 0.00 C ATOM 479 C TYR A 32 -10.429 7.254 3.113 1.00 0.00 C ATOM 480 O TYR A 32 -11.444 6.819 2.606 1.00 0.00 O ATOM 481 CB TYR A 32 -9.068 6.955 5.188 1.00 0.00 C ATOM 482 CG TYR A 32 -8.207 5.985 5.963 1.00 0.00 C ATOM 483 CD1 TYR A 32 -8.654 4.677 6.184 1.00 0.00 C ATOM 484 CD2 TYR A 32 -6.962 6.393 6.458 1.00 0.00 C ATOM 485 CE1 TYR A 32 -7.857 3.778 6.900 1.00 0.00 C ATOM 486 CE2 TYR A 32 -6.166 5.493 7.173 1.00 0.00 C ATOM 487 CZ TYR A 32 -6.612 4.185 7.396 1.00 0.00 C ATOM 488 OH TYR A 32 -5.827 3.299 8.102 1.00 0.00 O ATOM 0 H TYR A 32 -7.349 6.444 3.461 1.00 0.00 H new ATOM 0 HA TYR A 32 -9.916 5.364 4.009 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -8.530 7.890 5.031 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -9.966 7.196 5.757 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.614 4.362 5.802 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.617 7.402 6.288 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -8.202 2.769 7.071 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.206 5.807 7.554 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.996 3.742 8.373 1.00 0.00 H new ATOM 498 N PHE A 33 -10.136 8.525 3.056 1.00 0.00 N ATOM 499 CA PHE A 33 -11.054 9.469 2.360 1.00 0.00 C ATOM 500 C PHE A 33 -10.639 10.911 2.672 1.00 0.00 C ATOM 501 O PHE A 33 -10.407 11.694 1.771 1.00 0.00 O ATOM 502 CB PHE A 33 -12.492 9.231 2.828 1.00 0.00 C ATOM 503 CG PHE A 33 -13.321 8.730 1.672 1.00 0.00 C ATOM 504 CD1 PHE A 33 -13.470 9.519 0.525 1.00 0.00 C ATOM 505 CD2 PHE A 33 -13.944 7.478 1.746 1.00 0.00 C ATOM 506 CE1 PHE A 33 -14.242 9.057 -0.548 1.00 0.00 C ATOM 507 CE2 PHE A 33 -14.714 7.015 0.673 1.00 0.00 C ATOM 508 CZ PHE A 33 -14.863 7.803 -0.475 1.00 0.00 C ATOM 0 H PHE A 33 -9.302 8.949 3.461 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.996 9.302 1.284 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -12.506 8.505 3.641 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -12.916 10.156 3.220 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.989 10.484 0.468 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -13.830 6.870 2.631 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -14.359 9.667 -1.432 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -15.194 6.049 0.730 1.00 0.00 H new ATOM 0 HZ PHE A 33 -15.456 7.445 -1.303 1.00 0.00 H new ATOM 518 N PRO A 34 -10.555 11.223 3.940 1.00 0.00 N ATOM 519 CA PRO A 34 -10.164 12.567 4.399 1.00 0.00 C ATOM 520 C PRO A 34 -8.649 12.749 4.283 1.00 0.00 C ATOM 521 O PRO A 34 -7.884 12.140 5.004 1.00 0.00 O ATOM 522 CB PRO A 34 -10.608 12.592 5.864 1.00 0.00 C ATOM 523 CG PRO A 34 -10.699 11.114 6.317 1.00 0.00 C ATOM 524 CD PRO A 34 -10.839 10.270 5.036 1.00 0.00 C ATOM 0 HA PRO A 34 -10.612 13.368 3.812 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.895 13.143 6.477 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -11.571 13.091 5.970 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -9.809 10.825 6.877 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -11.554 10.963 6.976 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -10.137 9.436 5.030 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.839 9.846 4.946 1.00 0.00 H new ATOM 532 N GLY A 35 -8.210 13.583 3.378 1.00 0.00 N ATOM 533 CA GLY A 35 -6.743 13.800 3.216 1.00 0.00 C ATOM 534 C GLY A 35 -6.086 12.513 2.714 1.00 0.00 C ATOM 535 O GLY A 35 -5.261 11.924 3.383 1.00 0.00 O ATOM 0 H GLY A 35 -8.802 14.122 2.746 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.561 14.612 2.512 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.302 14.098 4.167 1.00 0.00 H new ATOM 539 N SER A 36 -6.449 12.070 1.540 1.00 0.00 N ATOM 540 CA SER A 36 -5.851 10.821 0.995 1.00 0.00 C ATOM 541 C SER A 36 -4.342 10.821 1.251 1.00 0.00 C ATOM 542 O SER A 36 -3.626 11.694 0.802 1.00 0.00 O ATOM 543 CB SER A 36 -6.109 10.749 -0.511 1.00 0.00 C ATOM 544 OG SER A 36 -5.858 12.021 -1.092 1.00 0.00 O ATOM 0 H SER A 36 -7.135 12.521 0.935 1.00 0.00 H new ATOM 0 HA SER A 36 -6.303 9.959 1.486 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.466 9.995 -0.966 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.139 10.446 -0.701 1.00 0.00 H new ATOM 0 HG SER A 36 -4.988 12.354 -0.788 1.00 0.00 H new ATOM 550 N THR A 37 -3.854 9.847 1.970 1.00 0.00 N ATOM 551 CA THR A 37 -2.392 9.792 2.253 1.00 0.00 C ATOM 552 C THR A 37 -2.006 8.369 2.661 1.00 0.00 C ATOM 553 O THR A 37 -1.518 7.594 1.863 1.00 0.00 O ATOM 554 CB THR A 37 -2.056 10.760 3.389 1.00 0.00 C ATOM 555 OG1 THR A 37 -2.365 12.087 2.985 1.00 0.00 O ATOM 556 CG2 THR A 37 -0.566 10.661 3.722 1.00 0.00 C ATOM 0 H THR A 37 -4.404 9.088 2.373 1.00 0.00 H new ATOM 0 HA THR A 37 -1.837 10.076 1.359 1.00 0.00 H new ATOM 0 HB THR A 37 -2.641 10.502 4.272 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.545 12.102 2.022 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.327 11.351 4.531 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.329 9.643 4.031 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.022 10.918 2.841 1.00 0.00 H new ATOM 564 N TYR A 38 -2.221 8.022 3.900 1.00 0.00 N ATOM 565 CA TYR A 38 -1.867 6.650 4.363 1.00 0.00 C ATOM 566 C TYR A 38 -3.147 5.833 4.556 1.00 0.00 C ATOM 567 O TYR A 38 -4.021 6.204 5.313 1.00 0.00 O ATOM 568 CB TYR A 38 -1.114 6.740 5.692 1.00 0.00 C ATOM 569 CG TYR A 38 0.266 6.148 5.531 1.00 0.00 C ATOM 570 CD1 TYR A 38 1.249 6.846 4.818 1.00 0.00 C ATOM 571 CD2 TYR A 38 0.561 4.900 6.094 1.00 0.00 C ATOM 572 CE1 TYR A 38 2.528 6.297 4.670 1.00 0.00 C ATOM 573 CE2 TYR A 38 1.840 4.352 5.945 1.00 0.00 C ATOM 574 CZ TYR A 38 2.825 5.050 5.234 1.00 0.00 C ATOM 575 OH TYR A 38 4.085 4.507 5.087 1.00 0.00 O ATOM 0 H TYR A 38 -2.627 8.629 4.612 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.235 6.166 3.619 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.040 7.780 6.010 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.662 6.207 6.469 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.020 7.807 4.383 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.198 4.361 6.642 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.286 6.835 4.121 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.068 3.390 6.379 1.00 0.00 H new ATOM 0 HH TYR A 38 4.122 3.639 5.540 1.00 0.00 H new ATOM 585 N GLY A 39 -3.262 4.725 3.878 1.00 0.00 N ATOM 586 CA GLY A 39 -4.485 3.886 4.023 1.00 0.00 C ATOM 587 C GLY A 39 -4.084 2.438 4.305 1.00 0.00 C ATOM 588 O GLY A 39 -3.098 2.172 4.965 1.00 0.00 O ATOM 0 H GLY A 39 -2.562 4.364 3.230 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.105 4.267 4.835 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.083 3.938 3.113 1.00 0.00 H new ATOM 592 N ARG A 40 -4.840 1.496 3.811 1.00 0.00 N ATOM 593 CA ARG A 40 -4.501 0.065 4.050 1.00 0.00 C ATOM 594 C ARG A 40 -4.137 -0.603 2.721 1.00 0.00 C ATOM 595 O ARG A 40 -4.036 0.045 1.699 1.00 0.00 O ATOM 596 CB ARG A 40 -5.708 -0.648 4.665 1.00 0.00 C ATOM 597 CG ARG A 40 -5.547 -0.702 6.187 1.00 0.00 C ATOM 598 CD ARG A 40 -5.719 -2.143 6.667 1.00 0.00 C ATOM 599 NE ARG A 40 -5.572 -2.192 8.151 1.00 0.00 N ATOM 600 CZ ARG A 40 -5.461 -3.340 8.759 1.00 0.00 C ATOM 601 NH1 ARG A 40 -4.386 -4.063 8.597 1.00 0.00 N ATOM 602 NH2 ARG A 40 -6.426 -3.770 9.525 1.00 0.00 N ATOM 0 H ARG A 40 -5.678 1.656 3.252 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.653 0.001 4.732 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.626 -0.122 4.404 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.793 -1.657 4.261 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.564 -0.327 6.473 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.285 -0.058 6.665 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.699 -2.521 6.375 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.976 -2.786 6.195 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.558 -1.326 8.690 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -3.633 -3.730 7.995 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -4.299 -4.961 9.073 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.268 -3.208 9.648 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.338 -4.668 10.000 1.00 0.00 H new ATOM 616 N CYS A 41 -3.943 -1.893 2.728 1.00 0.00 N ATOM 617 CA CYS A 41 -3.586 -2.602 1.466 1.00 0.00 C ATOM 618 C CYS A 41 -4.361 -3.917 1.385 1.00 0.00 C ATOM 619 O CYS A 41 -4.336 -4.721 2.296 1.00 0.00 O ATOM 620 CB CYS A 41 -2.083 -2.894 1.450 1.00 0.00 C ATOM 621 SG CYS A 41 -1.520 -3.070 -0.260 1.00 0.00 S ATOM 0 H CYS A 41 -4.016 -2.488 3.554 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.842 -1.975 0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.540 -2.087 1.942 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.873 -3.806 2.009 1.00 0.00 H new ATOM 626 N GLN A 42 -5.055 -4.143 0.300 1.00 0.00 N ATOM 627 CA GLN A 42 -5.830 -5.409 0.165 1.00 0.00 C ATOM 628 C GLN A 42 -5.192 -6.285 -0.914 1.00 0.00 C ATOM 629 O GLN A 42 -4.184 -5.937 -1.495 1.00 0.00 O ATOM 630 CB GLN A 42 -7.271 -5.080 -0.231 1.00 0.00 C ATOM 631 CG GLN A 42 -7.823 -4.001 0.702 1.00 0.00 C ATOM 632 CD GLN A 42 -9.031 -4.549 1.464 1.00 0.00 C ATOM 633 OE1 GLN A 42 -9.976 -5.024 0.867 1.00 0.00 O ATOM 634 NE2 GLN A 42 -9.038 -4.507 2.768 1.00 0.00 N ATOM 0 H GLN A 42 -5.118 -3.507 -0.495 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.825 -5.943 1.115 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.306 -4.735 -1.264 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.889 -5.976 -0.174 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -7.052 -3.683 1.404 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -8.112 -3.122 0.126 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -8.244 -4.108 3.270 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -9.837 -4.873 3.286 1.00 0.00 H new ATOM 643 N ARG A 43 -5.769 -7.424 -1.186 1.00 0.00 N ATOM 644 CA ARG A 43 -5.193 -8.321 -2.227 1.00 0.00 C ATOM 645 C ARG A 43 -6.030 -8.229 -3.504 1.00 0.00 C ATOM 646 O ARG A 43 -6.387 -9.227 -4.097 1.00 0.00 O ATOM 647 CB ARG A 43 -5.201 -9.764 -1.716 1.00 0.00 C ATOM 648 CG ARG A 43 -3.861 -10.429 -2.045 1.00 0.00 C ATOM 649 CD ARG A 43 -3.885 -11.885 -1.574 1.00 0.00 C ATOM 650 NE ARG A 43 -4.160 -12.778 -2.735 1.00 0.00 N ATOM 651 CZ ARG A 43 -4.878 -13.855 -2.574 1.00 0.00 C ATOM 652 NH1 ARG A 43 -6.155 -13.755 -2.322 1.00 0.00 N ATOM 653 NH2 ARG A 43 -4.321 -15.031 -2.664 1.00 0.00 N ATOM 0 H ARG A 43 -6.614 -7.772 -0.732 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.169 -8.015 -2.442 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.372 -9.779 -0.640 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -6.018 -10.320 -2.176 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.675 -10.386 -3.118 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.047 -9.892 -1.559 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.930 -12.147 -1.118 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.650 -12.019 -0.809 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.787 -12.547 -3.656 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.590 -12.835 -2.251 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.717 -14.597 -2.196 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.323 -15.109 -2.860 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.883 -15.873 -2.538 1.00 0.00 H new ATOM 667 N TYR A 44 -6.346 -7.038 -3.935 1.00 0.00 N ATOM 668 CA TYR A 44 -7.156 -6.885 -5.174 1.00 0.00 C ATOM 669 C TYR A 44 -8.555 -7.461 -4.943 1.00 0.00 C ATOM 670 O TYR A 44 -8.832 -7.862 -3.824 1.00 0.00 O ATOM 671 CB TYR A 44 -6.480 -7.639 -6.322 1.00 0.00 C ATOM 672 CG TYR A 44 -7.060 -7.176 -7.638 1.00 0.00 C ATOM 673 CD1 TYR A 44 -8.181 -7.822 -8.173 1.00 0.00 C ATOM 674 CD2 TYR A 44 -6.476 -6.104 -8.323 1.00 0.00 C ATOM 675 CE1 TYR A 44 -8.718 -7.397 -9.391 1.00 0.00 C ATOM 676 CE2 TYR A 44 -7.015 -5.679 -9.541 1.00 0.00 C ATOM 677 CZ TYR A 44 -8.136 -6.321 -10.077 1.00 0.00 C ATOM 678 OH TYR A 44 -8.666 -5.902 -11.279 1.00 0.00 O ATOM 679 OXT TYR A 44 -9.326 -7.491 -5.889 1.00 0.00 O ATOM 0 H TYR A 44 -6.077 -6.165 -3.481 1.00 0.00 H new ATOM 0 HA TYR A 44 -7.234 -5.828 -5.428 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.405 -7.462 -6.304 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.629 -8.712 -6.204 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -8.631 -8.649 -7.644 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.611 -5.606 -7.911 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -9.581 -7.897 -9.804 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -6.564 -4.852 -10.070 1.00 0.00 H new ATOM 0 HH TYR A 44 -8.145 -5.146 -11.620 1.00 0.00 H new