USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 324 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 1 TYR N :NH3+ -167:sc= -0.0289 (180deg=-0.222) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 30:sc= -0.368 USER MOD Single : A 32 SER OG : rot 110:sc= -0.0532 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.087 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN :FLIP amide:sc= -1.64 F(o=-2.7,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 17.174 -7.460 5.000 1.00 0.00 N ATOM 2 CA TYR A 1 18.007 -6.531 4.192 1.00 0.00 C ATOM 3 C TYR A 1 17.476 -6.413 2.766 1.00 0.00 C ATOM 4 O TYR A 1 17.624 -5.375 2.122 1.00 0.00 O ATOM 5 CB TYR A 1 19.447 -7.053 4.181 1.00 0.00 C ATOM 6 CG TYR A 1 20.397 -6.223 5.017 1.00 0.00 C ATOM 7 CD1 TYR A 1 20.265 -6.162 6.397 1.00 0.00 C ATOM 8 CD2 TYR A 1 21.425 -5.503 4.422 1.00 0.00 C ATOM 9 CE1 TYR A 1 21.132 -5.406 7.164 1.00 0.00 C ATOM 10 CE2 TYR A 1 22.295 -4.744 5.181 1.00 0.00 C ATOM 11 CZ TYR A 1 22.144 -4.699 6.551 1.00 0.00 C ATOM 12 OH TYR A 1 23.009 -3.944 7.311 1.00 0.00 O ATOM 0 H1 TYR A 1 17.415 -7.356 6.006 1.00 0.00 H new ATOM 0 H2 TYR A 1 16.168 -7.236 4.860 1.00 0.00 H new ATOM 0 H3 TYR A 1 17.355 -8.439 4.700 1.00 0.00 H new ATOM 0 HA TYR A 1 17.971 -5.537 4.637 1.00 0.00 H new ATOM 0 HB2 TYR A 1 19.456 -8.080 4.547 1.00 0.00 H new ATOM 0 HB3 TYR A 1 19.808 -7.078 3.153 1.00 0.00 H new ATOM 0 HD1 TYR A 1 19.472 -6.714 6.880 1.00 0.00 H new ATOM 0 HD2 TYR A 1 21.546 -5.537 3.349 1.00 0.00 H new ATOM 0 HE1 TYR A 1 21.017 -5.370 8.237 1.00 0.00 H new ATOM 0 HE2 TYR A 1 23.089 -4.189 4.704 1.00 0.00 H new ATOM 0 HH TYR A 1 23.664 -3.510 6.726 1.00 0.00 H new ATOM 24 N ILE A 2 16.855 -7.483 2.280 1.00 0.00 N ATOM 25 CA ILE A 2 16.301 -7.499 0.932 1.00 0.00 C ATOM 26 C ILE A 2 14.887 -8.073 0.927 1.00 0.00 C ATOM 27 O ILE A 2 14.519 -8.839 0.036 1.00 0.00 O ATOM 28 CB ILE A 2 17.183 -8.317 -0.031 1.00 0.00 C ATOM 29 CG1 ILE A 2 17.355 -9.745 0.489 1.00 0.00 C ATOM 30 CG2 ILE A 2 18.536 -7.645 -0.209 1.00 0.00 C ATOM 31 CD1 ILE A 2 17.611 -10.759 -0.605 1.00 0.00 C ATOM 0 H ILE A 2 16.723 -8.350 2.800 1.00 0.00 H new ATOM 0 HA ILE A 2 16.271 -6.465 0.590 1.00 0.00 H new ATOM 0 HB ILE A 2 16.691 -8.362 -1.003 1.00 0.00 H new ATOM 0 HG12 ILE A 2 18.184 -9.768 1.196 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.459 -10.034 1.039 1.00 0.00 H new ATOM 0 HG21 ILE A 2 19.148 -8.234 -0.892 1.00 0.00 H new ATOM 0 HG22 ILE A 2 18.394 -6.645 -0.619 1.00 0.00 H new ATOM 0 HG23 ILE A 2 19.036 -7.573 0.757 1.00 0.00 H new ATOM 0 HD11 ILE A 2 17.723 -11.750 -0.164 1.00 0.00 H new ATOM 0 HD12 ILE A 2 16.771 -10.764 -1.300 1.00 0.00 H new ATOM 0 HD13 ILE A 2 18.523 -10.495 -1.140 1.00 0.00 H new ATOM 43 N THR A 3 14.099 -7.698 1.929 1.00 0.00 N ATOM 44 CA THR A 3 12.725 -8.175 2.042 1.00 0.00 C ATOM 45 C THR A 3 11.742 -7.132 1.522 1.00 0.00 C ATOM 46 O THR A 3 11.998 -5.929 1.600 1.00 0.00 O ATOM 47 CB THR A 3 12.401 -8.515 3.497 1.00 0.00 C ATOM 48 OG1 THR A 3 11.082 -9.017 3.613 1.00 0.00 O ATOM 49 CG2 THR A 3 12.525 -7.331 4.431 1.00 0.00 C ATOM 0 H THR A 3 14.388 -7.065 2.675 1.00 0.00 H new ATOM 0 HA THR A 3 12.628 -9.074 1.434 1.00 0.00 H new ATOM 0 HB THR A 3 13.136 -9.265 3.788 1.00 0.00 H new ATOM 0 HG1 THR A 3 10.894 -9.230 4.551 1.00 0.00 H new ATOM 0 HG21 THR A 3 12.281 -7.642 5.447 1.00 0.00 H new ATOM 0 HG22 THR A 3 13.546 -6.951 4.403 1.00 0.00 H new ATOM 0 HG23 THR A 3 11.837 -6.546 4.117 1.00 0.00 H new ATOM 57 N CYS A 4 10.617 -7.598 0.990 1.00 0.00 N ATOM 58 CA CYS A 4 9.595 -6.704 0.457 1.00 0.00 C ATOM 59 C CYS A 4 8.488 -6.471 1.479 1.00 0.00 C ATOM 60 O CYS A 4 8.311 -7.260 2.408 1.00 0.00 O ATOM 61 CB CYS A 4 9.003 -7.282 -0.831 1.00 0.00 C ATOM 62 SG CYS A 4 8.371 -8.983 -0.662 1.00 0.00 S ATOM 0 H CYS A 4 10.390 -8.590 0.916 1.00 0.00 H new ATOM 0 HA CYS A 4 10.066 -5.747 0.235 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.192 -6.636 -1.167 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.767 -7.265 -1.609 1.00 0.00 H new ATOM 67 N LEU A 5 7.744 -5.384 1.300 1.00 0.00 N ATOM 68 CA LEU A 5 6.652 -5.047 2.205 1.00 0.00 C ATOM 69 C LEU A 5 5.571 -6.123 2.176 1.00 0.00 C ATOM 70 O LEU A 5 5.012 -6.426 1.122 1.00 0.00 O ATOM 71 CB LEU A 5 6.047 -3.694 1.828 1.00 0.00 C ATOM 72 CG LEU A 5 6.797 -2.475 2.368 1.00 0.00 C ATOM 73 CD1 LEU A 5 6.377 -1.218 1.621 1.00 0.00 C ATOM 74 CD2 LEU A 5 6.549 -2.317 3.861 1.00 0.00 C ATOM 0 H LEU A 5 7.878 -4.722 0.536 1.00 0.00 H new ATOM 0 HA LEU A 5 7.057 -4.988 3.215 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.004 -3.623 0.741 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.020 -3.659 2.191 1.00 0.00 H new ATOM 0 HG LEU A 5 7.865 -2.628 2.210 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.920 -0.360 2.018 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.603 -1.332 0.561 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.306 -1.060 1.748 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.090 -1.445 4.229 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.482 -2.185 4.041 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.897 -3.208 4.384 1.00 0.00 H new ATOM 86 N PHE A 6 5.280 -6.694 3.340 1.00 0.00 N ATOM 87 CA PHE A 6 4.266 -7.735 3.446 1.00 0.00 C ATOM 88 C PHE A 6 2.933 -7.148 3.899 1.00 0.00 C ATOM 89 O PHE A 6 2.891 -6.082 4.515 1.00 0.00 O ATOM 90 CB PHE A 6 4.717 -8.821 4.423 1.00 0.00 C ATOM 91 CG PHE A 6 3.792 -10.004 4.476 1.00 0.00 C ATOM 92 CD1 PHE A 6 3.586 -10.789 3.353 1.00 0.00 C ATOM 93 CD2 PHE A 6 3.128 -10.328 5.648 1.00 0.00 C ATOM 94 CE1 PHE A 6 2.735 -11.878 3.399 1.00 0.00 C ATOM 95 CE2 PHE A 6 2.276 -11.415 5.700 1.00 0.00 C ATOM 96 CZ PHE A 6 2.079 -12.191 4.574 1.00 0.00 C ATOM 0 H PHE A 6 5.732 -6.453 4.222 1.00 0.00 H new ATOM 0 HA PHE A 6 4.132 -8.179 2.460 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.713 -9.162 4.140 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.799 -8.389 5.421 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.096 -10.548 2.432 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.278 -9.724 6.531 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.583 -12.483 2.517 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.765 -11.658 6.620 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.413 -13.041 4.612 1.00 0.00 H new ATOM 106 N ARG A 7 1.847 -7.849 3.592 1.00 0.00 N ATOM 107 CA ARG A 7 0.511 -7.399 3.970 1.00 0.00 C ATOM 108 C ARG A 7 0.434 -7.097 5.464 1.00 0.00 C ATOM 109 O ARG A 7 0.929 -7.863 6.289 1.00 0.00 O ATOM 110 CB ARG A 7 -0.537 -8.451 3.594 1.00 0.00 C ATOM 111 CG ARG A 7 -0.086 -9.882 3.849 1.00 0.00 C ATOM 112 CD ARG A 7 -1.091 -10.647 4.696 1.00 0.00 C ATOM 113 NE ARG A 7 -0.657 -10.765 6.087 1.00 0.00 N ATOM 114 CZ ARG A 7 -1.058 -11.732 6.911 1.00 0.00 C ATOM 115 NH1 ARG A 7 -1.907 -12.663 6.494 1.00 0.00 N ATOM 116 NH2 ARG A 7 -0.609 -11.765 8.159 1.00 0.00 N ATOM 0 H ARG A 7 1.865 -8.732 3.082 1.00 0.00 H new ATOM 0 HA ARG A 7 0.303 -6.480 3.423 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.449 -8.261 4.160 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.787 -8.341 2.539 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.053 -10.395 2.897 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.882 -9.874 4.351 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.056 -10.141 4.659 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.236 -11.642 4.276 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.009 -10.065 6.448 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.257 -12.642 5.536 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.209 -13.400 7.131 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.042 -11.051 8.486 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.915 -12.504 8.792 1.00 0.00 H new ATOM 130 N GLY A 8 -0.189 -5.972 5.802 1.00 0.00 N ATOM 131 CA GLY A 8 -0.316 -5.583 7.195 1.00 0.00 C ATOM 132 C GLY A 8 0.535 -4.377 7.541 1.00 0.00 C ATOM 133 O GLY A 8 0.270 -3.686 8.525 1.00 0.00 O ATOM 0 H GLY A 8 -0.608 -5.323 5.136 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.361 -5.361 7.413 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.029 -6.421 7.830 1.00 0.00 H new ATOM 137 N ALA A 9 1.559 -4.123 6.732 1.00 0.00 N ATOM 138 CA ALA A 9 2.450 -2.993 6.960 1.00 0.00 C ATOM 139 C ALA A 9 1.946 -1.745 6.241 1.00 0.00 C ATOM 140 O ALA A 9 0.999 -1.808 5.457 1.00 0.00 O ATOM 141 CB ALA A 9 3.861 -3.332 6.503 1.00 0.00 C ATOM 0 H ALA A 9 1.791 -4.685 5.913 1.00 0.00 H new ATOM 0 HA ALA A 9 2.467 -2.785 8.030 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.516 -2.478 6.679 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.228 -4.192 7.063 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.852 -3.568 5.439 1.00 0.00 H new ATOM 147 N ARG A 10 2.584 -0.612 6.515 1.00 0.00 N ATOM 148 CA ARG A 10 2.199 0.650 5.895 1.00 0.00 C ATOM 149 C ARG A 10 3.207 1.066 4.829 1.00 0.00 C ATOM 150 O ARG A 10 4.390 0.734 4.913 1.00 0.00 O ATOM 151 CB ARG A 10 2.076 1.747 6.954 1.00 0.00 C ATOM 152 CG ARG A 10 0.711 1.797 7.619 1.00 0.00 C ATOM 153 CD ARG A 10 0.658 2.856 8.709 1.00 0.00 C ATOM 154 NE ARG A 10 0.865 4.201 8.175 1.00 0.00 N ATOM 155 CZ ARG A 10 0.454 5.313 8.784 1.00 0.00 C ATOM 156 NH1 ARG A 10 -0.181 5.247 9.948 1.00 0.00 N ATOM 157 NH2 ARG A 10 0.682 6.494 8.228 1.00 0.00 N ATOM 0 H ARG A 10 3.369 -0.542 7.162 1.00 0.00 H new ATOM 0 HA ARG A 10 1.231 0.508 5.415 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.838 1.591 7.718 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.282 2.712 6.491 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.052 2.007 6.869 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.478 0.822 8.047 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.308 2.810 9.212 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.419 2.643 9.459 1.00 0.00 H new ATOM 0 HE ARG A 10 1.353 4.294 7.284 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.357 4.341 10.382 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.493 6.102 10.408 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.172 6.551 7.335 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.368 7.346 8.693 1.00 0.00 H new ATOM 171 N CYS A 11 2.730 1.794 3.824 1.00 0.00 N ATOM 172 CA CYS A 11 3.586 2.258 2.739 1.00 0.00 C ATOM 173 C CYS A 11 3.152 3.640 2.263 1.00 0.00 C ATOM 174 O CYS A 11 1.960 3.941 2.207 1.00 0.00 O ATOM 175 CB CYS A 11 3.547 1.269 1.572 1.00 0.00 C ATOM 176 SG CYS A 11 1.873 0.926 0.943 1.00 0.00 S ATOM 0 H CYS A 11 1.753 2.075 3.739 1.00 0.00 H new ATOM 0 HA CYS A 11 4.607 2.324 3.115 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.156 1.661 0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.003 0.331 1.889 1.00 0.00 H new ATOM 181 N ARG A 12 4.125 4.477 1.919 1.00 0.00 N ATOM 182 CA ARG A 12 3.834 5.826 1.448 1.00 0.00 C ATOM 183 C ARG A 12 3.928 5.907 -0.072 1.00 0.00 C ATOM 184 O ARG A 12 4.406 4.980 -0.725 1.00 0.00 O ATOM 185 CB ARG A 12 4.783 6.842 2.091 1.00 0.00 C ATOM 186 CG ARG A 12 6.224 6.363 2.202 1.00 0.00 C ATOM 187 CD ARG A 12 6.541 5.864 3.604 1.00 0.00 C ATOM 188 NE ARG A 12 6.689 4.411 3.648 1.00 0.00 N ATOM 189 CZ ARG A 12 7.790 3.764 3.271 1.00 0.00 C ATOM 190 NH1 ARG A 12 8.840 4.436 2.818 1.00 0.00 N ATOM 191 NH2 ARG A 12 7.840 2.441 3.348 1.00 0.00 N ATOM 0 H ARG A 12 5.118 4.246 1.957 1.00 0.00 H new ATOM 0 HA ARG A 12 2.813 6.068 1.742 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.761 7.763 1.508 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.415 7.087 3.087 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.399 5.563 1.482 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.900 7.178 1.944 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.460 6.333 3.956 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.746 6.168 4.285 1.00 0.00 H new ATOM 0 HE ARG A 12 5.901 3.859 3.988 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.807 5.454 2.757 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.681 3.935 2.531 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.035 1.920 3.696 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.683 1.945 3.059 1.00 0.00 H new ATOM 205 N VAL A 13 3.457 7.018 -0.631 1.00 0.00 N ATOM 206 CA VAL A 13 3.480 7.218 -2.075 1.00 0.00 C ATOM 207 C VAL A 13 4.907 7.253 -2.613 1.00 0.00 C ATOM 208 O VAL A 13 5.218 6.619 -3.621 1.00 0.00 O ATOM 209 CB VAL A 13 2.772 8.529 -2.476 1.00 0.00 C ATOM 210 CG1 VAL A 13 1.283 8.451 -2.188 1.00 0.00 C ATOM 211 CG2 VAL A 13 3.390 9.717 -1.758 1.00 0.00 C ATOM 0 H VAL A 13 3.055 7.794 -0.105 1.00 0.00 H new ATOM 0 HA VAL A 13 2.949 6.371 -2.510 1.00 0.00 H new ATOM 0 HB VAL A 13 2.906 8.668 -3.549 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.807 9.387 -2.479 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.845 7.629 -2.755 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.127 8.281 -1.123 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.875 10.630 -2.056 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.294 9.581 -0.681 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.445 9.793 -2.021 1.00 0.00 H new ATOM 221 N TYR A 14 5.765 8.014 -1.942 1.00 0.00 N ATOM 222 CA TYR A 14 7.156 8.157 -2.357 1.00 0.00 C ATOM 223 C TYR A 14 8.056 7.110 -1.700 1.00 0.00 C ATOM 224 O TYR A 14 9.270 7.294 -1.614 1.00 0.00 O ATOM 225 CB TYR A 14 7.646 9.566 -2.021 1.00 0.00 C ATOM 226 CG TYR A 14 6.602 10.629 -2.282 1.00 0.00 C ATOM 227 CD1 TYR A 14 6.176 10.908 -3.574 1.00 0.00 C ATOM 228 CD2 TYR A 14 6.026 11.337 -1.233 1.00 0.00 C ATOM 229 CE1 TYR A 14 5.209 11.867 -3.815 1.00 0.00 C ATOM 230 CE2 TYR A 14 5.057 12.293 -1.466 1.00 0.00 C ATOM 231 CZ TYR A 14 4.652 12.554 -2.758 1.00 0.00 C ATOM 232 OH TYR A 14 3.688 13.507 -2.994 1.00 0.00 O ATOM 0 H TYR A 14 5.520 8.543 -1.105 1.00 0.00 H new ATOM 0 HA TYR A 14 7.207 7.997 -3.434 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.940 9.603 -0.972 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.536 9.786 -2.610 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.607 10.367 -4.404 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.341 11.136 -0.220 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.892 12.076 -4.826 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.619 12.834 -0.640 1.00 0.00 H new ATOM 0 HH TYR A 14 3.398 13.897 -2.143 1.00 0.00 H new ATOM 242 N SER A 15 7.460 6.013 -1.239 1.00 0.00 N ATOM 243 CA SER A 15 8.221 4.947 -0.595 1.00 0.00 C ATOM 244 C SER A 15 9.256 4.364 -1.553 1.00 0.00 C ATOM 245 O SER A 15 9.235 4.646 -2.751 1.00 0.00 O ATOM 246 CB SER A 15 7.281 3.841 -0.104 1.00 0.00 C ATOM 247 OG SER A 15 7.125 2.826 -1.082 1.00 0.00 O ATOM 0 H SER A 15 6.457 5.840 -1.299 1.00 0.00 H new ATOM 0 HA SER A 15 8.743 5.374 0.261 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.676 3.407 0.814 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.308 4.269 0.138 1.00 0.00 H new ATOM 0 HG SER A 15 6.522 2.133 -0.741 1.00 0.00 H new ATOM 253 N GLY A 16 10.156 3.546 -1.018 1.00 0.00 N ATOM 254 CA GLY A 16 11.181 2.932 -1.842 1.00 0.00 C ATOM 255 C GLY A 16 10.607 1.901 -2.793 1.00 0.00 C ATOM 256 O GLY A 16 9.713 2.205 -3.582 1.00 0.00 O ATOM 0 H GLY A 16 10.194 3.297 -0.030 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.697 3.704 -2.413 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.925 2.459 -1.201 1.00 0.00 H new ATOM 260 N ARG A 17 11.119 0.680 -2.716 1.00 0.00 N ATOM 261 CA ARG A 17 10.645 -0.400 -3.575 1.00 0.00 C ATOM 262 C ARG A 17 9.162 -0.666 -3.338 1.00 0.00 C ATOM 263 O ARG A 17 8.628 -0.352 -2.273 1.00 0.00 O ATOM 264 CB ARG A 17 11.455 -1.674 -3.321 1.00 0.00 C ATOM 265 CG ARG A 17 12.534 -1.926 -4.361 1.00 0.00 C ATOM 266 CD ARG A 17 12.838 -3.409 -4.499 1.00 0.00 C ATOM 267 NE ARG A 17 13.197 -4.015 -3.219 1.00 0.00 N ATOM 268 CZ ARG A 17 14.358 -3.811 -2.601 1.00 0.00 C ATOM 269 NH1 ARG A 17 15.276 -3.020 -3.142 1.00 0.00 N ATOM 270 NH2 ARG A 17 14.602 -4.402 -1.439 1.00 0.00 N ATOM 0 H ARG A 17 11.861 0.412 -2.070 1.00 0.00 H new ATOM 0 HA ARG A 17 10.780 -0.096 -4.613 1.00 0.00 H new ATOM 0 HB2 ARG A 17 11.919 -1.610 -2.337 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.777 -2.527 -3.299 1.00 0.00 H new ATOM 0 HG2 ARG A 17 12.213 -1.528 -5.324 1.00 0.00 H new ATOM 0 HG3 ARG A 17 13.442 -1.392 -4.082 1.00 0.00 H new ATOM 0 HD2 ARG A 17 11.968 -3.921 -4.911 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.655 -3.547 -5.208 1.00 0.00 H new ATOM 0 HE ARG A 17 12.518 -4.631 -2.772 1.00 0.00 H new ATOM 0 HH11 ARG A 17 15.094 -2.564 -4.036 1.00 0.00 H new ATOM 0 HH12 ARG A 17 16.164 -2.868 -2.664 1.00 0.00 H new ATOM 0 HH21 ARG A 17 13.900 -5.012 -1.020 1.00 0.00 H new ATOM 0 HH22 ARG A 17 15.491 -4.246 -0.965 1.00 0.00 H new ATOM 284 N SER A 18 8.501 -1.242 -4.335 1.00 0.00 N ATOM 285 CA SER A 18 7.079 -1.548 -4.230 1.00 0.00 C ATOM 286 C SER A 18 6.838 -2.679 -3.237 1.00 0.00 C ATOM 287 O SER A 18 7.780 -3.233 -2.671 1.00 0.00 O ATOM 288 CB SER A 18 6.515 -1.927 -5.600 1.00 0.00 C ATOM 289 OG SER A 18 6.723 -0.891 -6.544 1.00 0.00 O ATOM 0 H SER A 18 8.926 -1.506 -5.224 1.00 0.00 H new ATOM 0 HA SER A 18 6.567 -0.656 -3.868 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.990 -2.843 -5.951 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.448 -2.134 -5.513 1.00 0.00 H new ATOM 0 HG SER A 18 6.355 -1.160 -7.411 1.00 0.00 H new ATOM 295 N CYS A 19 5.569 -3.018 -3.030 1.00 0.00 N ATOM 296 CA CYS A 19 5.206 -4.086 -2.106 1.00 0.00 C ATOM 297 C CYS A 19 5.620 -5.445 -2.659 1.00 0.00 C ATOM 298 O CYS A 19 6.188 -5.536 -3.748 1.00 0.00 O ATOM 299 CB CYS A 19 3.700 -4.069 -1.838 1.00 0.00 C ATOM 300 SG CYS A 19 3.204 -3.034 -0.423 1.00 0.00 S ATOM 0 H CYS A 19 4.776 -2.569 -3.489 1.00 0.00 H new ATOM 0 HA CYS A 19 5.736 -3.917 -1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.187 -3.713 -2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.362 -5.090 -1.663 1.00 0.00 H new ATOM 305 N CYS A 20 5.333 -6.500 -1.903 1.00 0.00 N ATOM 306 CA CYS A 20 5.674 -7.854 -2.321 1.00 0.00 C ATOM 307 C CYS A 20 4.899 -8.247 -3.573 1.00 0.00 C ATOM 308 O CYS A 20 3.932 -7.586 -3.950 1.00 0.00 O ATOM 309 CB CYS A 20 5.387 -8.846 -1.193 1.00 0.00 C ATOM 310 SG CYS A 20 6.551 -8.741 0.205 1.00 0.00 S ATOM 0 H CYS A 20 4.865 -6.443 -0.998 1.00 0.00 H new ATOM 0 HA CYS A 20 6.739 -7.880 -2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.376 -8.676 -0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.413 -9.858 -1.598 1.00 0.00 H new ATOM 315 N PHE A 21 5.330 -9.329 -4.215 1.00 0.00 N ATOM 316 CA PHE A 21 4.675 -9.810 -5.426 1.00 0.00 C ATOM 317 C PHE A 21 3.210 -10.140 -5.159 1.00 0.00 C ATOM 318 O PHE A 21 2.896 -10.956 -4.293 1.00 0.00 O ATOM 319 CB PHE A 21 5.398 -11.045 -5.965 1.00 0.00 C ATOM 320 CG PHE A 21 5.223 -11.247 -7.443 1.00 0.00 C ATOM 321 CD1 PHE A 21 4.127 -11.934 -7.937 1.00 0.00 C ATOM 322 CD2 PHE A 21 6.156 -10.749 -8.339 1.00 0.00 C ATOM 323 CE1 PHE A 21 3.963 -12.121 -9.297 1.00 0.00 C ATOM 324 CE2 PHE A 21 5.999 -10.933 -9.699 1.00 0.00 C ATOM 325 CZ PHE A 21 4.901 -11.620 -10.179 1.00 0.00 C ATOM 0 H PHE A 21 6.129 -9.888 -3.917 1.00 0.00 H new ATOM 0 HA PHE A 21 4.719 -9.017 -6.172 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.461 -10.959 -5.742 1.00 0.00 H new ATOM 0 HB3 PHE A 21 5.032 -11.928 -5.440 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.391 -12.329 -7.252 1.00 0.00 H new ATOM 0 HD2 PHE A 21 7.016 -10.211 -7.969 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.103 -12.658 -9.669 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.734 -10.540 -10.386 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.776 -11.765 -11.242 1.00 0.00 H new ATOM 335 N GLY A 22 2.319 -9.500 -5.908 1.00 0.00 N ATOM 336 CA GLY A 22 0.898 -9.739 -5.736 1.00 0.00 C ATOM 337 C GLY A 22 0.224 -8.673 -4.893 1.00 0.00 C ATOM 338 O GLY A 22 -1.000 -8.545 -4.909 1.00 0.00 O ATOM 0 H GLY A 22 2.555 -8.820 -6.631 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.419 -9.779 -6.714 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.751 -10.713 -5.269 1.00 0.00 H new ATOM 342 N TYR A 23 1.022 -7.906 -4.155 1.00 0.00 N ATOM 343 CA TYR A 23 0.490 -6.848 -3.305 1.00 0.00 C ATOM 344 C TYR A 23 1.026 -5.485 -3.734 1.00 0.00 C ATOM 345 O TYR A 23 2.180 -5.362 -4.142 1.00 0.00 O ATOM 346 CB TYR A 23 0.850 -7.113 -1.842 1.00 0.00 C ATOM 347 CG TYR A 23 0.079 -8.261 -1.228 1.00 0.00 C ATOM 348 CD1 TYR A 23 0.277 -9.565 -1.661 1.00 0.00 C ATOM 349 CD2 TYR A 23 -0.846 -8.038 -0.217 1.00 0.00 C ATOM 350 CE1 TYR A 23 -0.426 -10.616 -1.103 1.00 0.00 C ATOM 351 CE2 TYR A 23 -1.552 -9.082 0.347 1.00 0.00 C ATOM 352 CZ TYR A 23 -1.339 -10.369 -0.100 1.00 0.00 C ATOM 353 OH TYR A 23 -2.042 -11.412 0.459 1.00 0.00 O ATOM 0 H TYR A 23 2.038 -7.998 -4.129 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.595 -6.841 -3.410 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.917 -7.324 -1.771 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.664 -6.209 -1.261 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.992 -9.761 -2.446 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.016 -7.031 0.134 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -0.261 -11.625 -1.451 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -2.267 -8.892 1.134 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.643 -11.067 1.152 1.00 0.00 H new ATOM 363 N TYR A 24 0.180 -4.464 -3.638 1.00 0.00 N ATOM 364 CA TYR A 24 0.570 -3.111 -4.017 1.00 0.00 C ATOM 365 C TYR A 24 0.254 -2.121 -2.901 1.00 0.00 C ATOM 366 O TYR A 24 -0.363 -2.476 -1.898 1.00 0.00 O ATOM 367 CB TYR A 24 -0.142 -2.694 -5.307 1.00 0.00 C ATOM 368 CG TYR A 24 -1.639 -2.539 -5.154 1.00 0.00 C ATOM 369 CD1 TYR A 24 -2.454 -3.645 -4.948 1.00 0.00 C ATOM 370 CD2 TYR A 24 -2.235 -1.286 -5.219 1.00 0.00 C ATOM 371 CE1 TYR A 24 -3.822 -3.506 -4.811 1.00 0.00 C ATOM 372 CE2 TYR A 24 -3.603 -1.139 -5.082 1.00 0.00 C ATOM 373 CZ TYR A 24 -4.392 -2.251 -4.878 1.00 0.00 C ATOM 374 OH TYR A 24 -5.753 -2.109 -4.741 1.00 0.00 O ATOM 0 H TYR A 24 -0.779 -4.548 -3.301 1.00 0.00 H new ATOM 0 HA TYR A 24 1.646 -3.104 -4.188 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.278 -1.750 -5.654 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.060 -3.436 -6.079 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.012 -4.629 -4.894 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.620 -0.413 -5.379 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.442 -4.376 -4.652 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.051 -0.158 -5.135 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.099 -2.820 -4.162 1.00 0.00 H new ATOM 384 N CYS A 25 0.685 -0.876 -3.083 1.00 0.00 N ATOM 385 CA CYS A 25 0.448 0.167 -2.091 1.00 0.00 C ATOM 386 C CYS A 25 -0.856 0.905 -2.377 1.00 0.00 C ATOM 387 O CYS A 25 -1.298 0.983 -3.523 1.00 0.00 O ATOM 388 CB CYS A 25 1.616 1.155 -2.072 1.00 0.00 C ATOM 389 SG CYS A 25 1.659 2.229 -0.600 1.00 0.00 S ATOM 0 H CYS A 25 1.199 -0.566 -3.907 1.00 0.00 H new ATOM 0 HA CYS A 25 0.367 -0.307 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.551 0.597 -2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.563 1.780 -2.963 1.00 0.00 H new ATOM 394 N ARG A 26 -1.466 1.445 -1.327 1.00 0.00 N ATOM 395 CA ARG A 26 -2.720 2.178 -1.465 1.00 0.00 C ATOM 396 C ARG A 26 -2.725 3.420 -0.581 1.00 0.00 C ATOM 397 O ARG A 26 -2.266 3.384 0.561 1.00 0.00 O ATOM 398 CB ARG A 26 -3.902 1.276 -1.102 1.00 0.00 C ATOM 399 CG ARG A 26 -4.255 0.269 -2.184 1.00 0.00 C ATOM 400 CD ARG A 26 -5.476 0.708 -2.978 1.00 0.00 C ATOM 401 NE ARG A 26 -5.127 1.633 -4.053 1.00 0.00 N ATOM 402 CZ ARG A 26 -5.917 1.895 -5.092 1.00 0.00 C ATOM 403 NH1 ARG A 26 -7.101 1.305 -5.199 1.00 0.00 N ATOM 404 NH2 ARG A 26 -5.522 2.750 -6.026 1.00 0.00 N ATOM 0 H ARG A 26 -1.113 1.389 -0.372 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.816 2.494 -2.504 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.670 0.741 -0.181 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.774 1.898 -0.898 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.407 0.145 -2.858 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.446 -0.703 -1.729 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.968 -0.168 -3.400 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.192 1.184 -2.308 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.225 2.106 -4.005 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.410 0.647 -4.483 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.702 1.509 -5.997 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.613 3.206 -5.948 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.127 2.951 -6.822 1.00 0.00 H new ATOM 418 N ARG A 27 -3.245 4.520 -1.117 1.00 0.00 N ATOM 419 CA ARG A 27 -3.310 5.774 -0.376 1.00 0.00 C ATOM 420 C ARG A 27 -4.551 5.819 0.510 1.00 0.00 C ATOM 421 O ARG A 27 -5.478 5.027 0.339 1.00 0.00 O ATOM 422 CB ARG A 27 -3.314 6.961 -1.339 1.00 0.00 C ATOM 423 CG ARG A 27 -1.929 7.341 -1.841 1.00 0.00 C ATOM 424 CD ARG A 27 -1.930 7.633 -3.334 1.00 0.00 C ATOM 425 NE ARG A 27 -0.932 6.838 -4.046 1.00 0.00 N ATOM 426 CZ ARG A 27 -0.921 6.674 -5.367 1.00 0.00 C ATOM 427 NH1 ARG A 27 -1.849 7.246 -6.123 1.00 0.00 N ATOM 428 NH2 ARG A 27 0.023 5.935 -5.934 1.00 0.00 N ATOM 0 H ARG A 27 -3.627 4.568 -2.061 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.428 5.836 0.261 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.949 6.724 -2.193 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.760 7.822 -0.840 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.574 8.218 -1.299 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.231 6.531 -1.629 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.919 7.426 -3.744 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.733 8.693 -3.497 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.201 6.382 -3.499 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.577 7.816 -5.693 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.834 7.116 -7.135 1.00 0.00 H new ATOM 0 HH21 ARG A 27 0.739 5.493 -5.358 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.033 5.809 -6.946 1.00 0.00 H new ATOM 442 N ASP A 28 -4.561 6.751 1.458 1.00 0.00 N ATOM 443 CA ASP A 28 -5.687 6.900 2.373 1.00 0.00 C ATOM 444 C ASP A 28 -6.847 7.624 1.699 1.00 0.00 C ATOM 445 O ASP A 28 -7.975 7.131 1.683 1.00 0.00 O ATOM 446 CB ASP A 28 -5.255 7.664 3.626 1.00 0.00 C ATOM 447 CG ASP A 28 -4.530 6.780 4.621 1.00 0.00 C ATOM 448 OD1 ASP A 28 -4.776 5.555 4.616 1.00 0.00 O ATOM 449 OD2 ASP A 28 -3.717 7.311 5.407 1.00 0.00 O ATOM 0 H ASP A 28 -3.802 7.414 1.612 1.00 0.00 H new ATOM 0 HA ASP A 28 -6.022 5.903 2.659 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.606 8.491 3.338 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.133 8.099 4.103 1.00 0.00 H new ATOM 454 N PHE A 29 -6.564 8.797 1.145 1.00 0.00 N ATOM 455 CA PHE A 29 -7.584 9.592 0.471 1.00 0.00 C ATOM 456 C PHE A 29 -6.952 10.534 -0.551 1.00 0.00 C ATOM 457 O PHE A 29 -5.757 10.822 -0.486 1.00 0.00 O ATOM 458 CB PHE A 29 -8.393 10.398 1.493 1.00 0.00 C ATOM 459 CG PHE A 29 -7.562 10.957 2.612 1.00 0.00 C ATOM 460 CD1 PHE A 29 -6.983 12.212 2.501 1.00 0.00 C ATOM 461 CD2 PHE A 29 -7.358 10.230 3.773 1.00 0.00 C ATOM 462 CE1 PHE A 29 -6.218 12.730 3.528 1.00 0.00 C ATOM 463 CE2 PHE A 29 -6.593 10.743 4.803 1.00 0.00 C ATOM 464 CZ PHE A 29 -6.022 11.994 4.681 1.00 0.00 C ATOM 0 H PHE A 29 -5.636 9.219 1.149 1.00 0.00 H new ATOM 0 HA PHE A 29 -8.252 8.910 -0.054 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.896 11.218 0.980 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -9.171 9.760 1.913 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.132 12.791 1.602 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -7.802 9.251 3.874 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.773 13.709 3.430 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -6.442 10.166 5.703 1.00 0.00 H new ATOM 0 HZ PHE A 29 -5.423 12.397 5.485 1.00 0.00 H new ATOM 474 N PRO A 30 -7.751 11.031 -1.512 1.00 0.00 N ATOM 475 CA PRO A 30 -7.267 11.947 -2.549 1.00 0.00 C ATOM 476 C PRO A 30 -6.521 13.140 -1.961 1.00 0.00 C ATOM 477 O PRO A 30 -7.134 14.106 -1.508 1.00 0.00 O ATOM 478 CB PRO A 30 -8.548 12.410 -3.263 1.00 0.00 C ATOM 479 CG PRO A 30 -9.679 11.958 -2.397 1.00 0.00 C ATOM 480 CD PRO A 30 -9.182 10.747 -1.665 1.00 0.00 C ATOM 0 HA PRO A 30 -6.553 11.462 -3.215 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.558 13.493 -3.386 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.620 11.975 -4.260 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -9.973 12.742 -1.699 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.557 11.718 -2.996 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.676 10.625 -0.701 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.355 9.832 -2.231 1.00 0.00 H new ATOM 488 N GLY A 31 -5.194 13.063 -1.972 1.00 0.00 N ATOM 489 CA GLY A 31 -4.382 14.140 -1.436 1.00 0.00 C ATOM 490 C GLY A 31 -3.585 13.718 -0.216 1.00 0.00 C ATOM 491 O GLY A 31 -3.205 14.553 0.604 1.00 0.00 O ATOM 0 H GLY A 31 -4.666 12.273 -2.343 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.698 14.493 -2.208 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.026 14.979 -1.172 1.00 0.00 H new ATOM 495 N SER A 32 -3.330 12.418 -0.097 1.00 0.00 N ATOM 496 CA SER A 32 -2.573 11.888 1.031 1.00 0.00 C ATOM 497 C SER A 32 -1.137 11.580 0.623 1.00 0.00 C ATOM 498 O SER A 32 -0.826 11.478 -0.564 1.00 0.00 O ATOM 499 CB SER A 32 -3.244 10.623 1.572 1.00 0.00 C ATOM 500 OG SER A 32 -2.892 9.488 0.799 1.00 0.00 O ATOM 0 H SER A 32 -3.637 11.713 -0.768 1.00 0.00 H new ATOM 0 HA SER A 32 -2.555 12.646 1.815 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.948 10.466 2.609 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.327 10.750 1.565 1.00 0.00 H new ATOM 0 HG SER A 32 -2.306 8.904 1.324 1.00 0.00 H new ATOM 506 N ILE A 33 -0.263 11.432 1.613 1.00 0.00 N ATOM 507 CA ILE A 33 1.139 11.136 1.355 1.00 0.00 C ATOM 508 C ILE A 33 1.479 9.699 1.751 1.00 0.00 C ATOM 509 O ILE A 33 2.152 8.985 1.007 1.00 0.00 O ATOM 510 CB ILE A 33 2.069 12.117 2.101 1.00 0.00 C ATOM 511 CG1 ILE A 33 3.532 11.854 1.736 1.00 0.00 C ATOM 512 CG2 ILE A 33 1.859 12.020 3.605 1.00 0.00 C ATOM 513 CD1 ILE A 33 4.469 12.964 2.159 1.00 0.00 C ATOM 0 H ILE A 33 -0.502 11.512 2.601 1.00 0.00 H new ATOM 0 HA ILE A 33 1.300 11.254 0.283 1.00 0.00 H new ATOM 0 HB ILE A 33 1.818 13.131 1.790 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.852 10.922 2.202 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.610 11.715 0.658 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.524 12.720 4.111 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.824 12.265 3.844 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.078 11.006 3.938 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.488 12.710 1.868 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.174 13.894 1.673 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.420 13.089 3.241 1.00 0.00 H new ATOM 525 N PHE A 34 1.002 9.278 2.920 1.00 0.00 N ATOM 526 CA PHE A 34 1.248 7.922 3.403 1.00 0.00 C ATOM 527 C PHE A 34 -0.003 7.060 3.278 1.00 0.00 C ATOM 528 O PHE A 34 -1.124 7.568 3.287 1.00 0.00 O ATOM 529 CB PHE A 34 1.723 7.942 4.861 1.00 0.00 C ATOM 530 CG PHE A 34 3.187 8.251 5.024 1.00 0.00 C ATOM 531 CD1 PHE A 34 3.824 9.149 4.184 1.00 0.00 C ATOM 532 CD2 PHE A 34 3.926 7.634 6.021 1.00 0.00 C ATOM 533 CE1 PHE A 34 5.170 9.427 4.334 1.00 0.00 C ATOM 534 CE2 PHE A 34 5.272 7.907 6.176 1.00 0.00 C ATOM 535 CZ PHE A 34 5.895 8.805 5.332 1.00 0.00 C ATOM 0 H PHE A 34 0.444 9.855 3.549 1.00 0.00 H new ATOM 0 HA PHE A 34 2.032 7.488 2.782 1.00 0.00 H new ATOM 0 HB2 PHE A 34 1.142 8.682 5.411 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.514 6.973 5.314 1.00 0.00 H new ATOM 0 HD1 PHE A 34 3.262 9.638 3.402 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.444 6.931 6.685 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.654 10.130 3.672 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.836 7.418 6.957 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.946 9.021 5.452 1.00 0.00 H new ATOM 545 N GLY A 35 0.198 5.750 3.160 1.00 0.00 N ATOM 546 CA GLY A 35 -0.922 4.836 3.033 1.00 0.00 C ATOM 547 C GLY A 35 -0.625 3.470 3.621 1.00 0.00 C ATOM 548 O GLY A 35 0.080 3.359 4.624 1.00 0.00 O ATOM 0 H GLY A 35 1.116 5.306 3.150 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.793 5.262 3.532 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.180 4.727 1.980 1.00 0.00 H new ATOM 552 N THR A 36 -1.164 2.428 2.995 1.00 0.00 N ATOM 553 CA THR A 36 -0.954 1.063 3.464 1.00 0.00 C ATOM 554 C THR A 36 -0.893 0.089 2.292 1.00 0.00 C ATOM 555 O THR A 36 -1.402 0.373 1.208 1.00 0.00 O ATOM 556 CB THR A 36 -2.071 0.654 4.425 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.524 1.771 5.170 1.00 0.00 O ATOM 558 CG2 THR A 36 -1.652 -0.415 5.410 1.00 0.00 C ATOM 0 H THR A 36 -1.749 2.503 2.163 1.00 0.00 H new ATOM 0 HA THR A 36 -0.001 1.029 3.991 1.00 0.00 H new ATOM 0 HB THR A 36 -2.863 0.252 3.793 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.239 1.490 5.778 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.491 -0.658 6.062 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.343 -1.308 4.868 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.820 -0.049 6.011 1.00 0.00 H new ATOM 566 N CYS A 37 -0.265 -1.062 2.518 1.00 0.00 N ATOM 567 CA CYS A 37 -0.137 -2.079 1.480 1.00 0.00 C ATOM 568 C CYS A 37 -1.393 -2.941 1.402 1.00 0.00 C ATOM 569 O CYS A 37 -1.932 -3.365 2.424 1.00 0.00 O ATOM 570 CB CYS A 37 1.083 -2.962 1.748 1.00 0.00 C ATOM 571 SG CYS A 37 1.581 -3.992 0.330 1.00 0.00 S ATOM 0 H CYS A 37 0.162 -1.313 3.410 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.007 -1.570 0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.922 -2.327 2.035 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.869 -3.611 2.597 1.00 0.00 H new ATOM 576 N SER A 38 -1.852 -3.198 0.181 1.00 0.00 N ATOM 577 CA SER A 38 -3.042 -4.013 -0.033 1.00 0.00 C ATOM 578 C SER A 38 -2.772 -5.105 -1.063 1.00 0.00 C ATOM 579 O SER A 38 -1.802 -5.032 -1.818 1.00 0.00 O ATOM 580 CB SER A 38 -4.209 -3.138 -0.493 1.00 0.00 C ATOM 581 OG SER A 38 -4.526 -2.157 0.479 1.00 0.00 O ATOM 0 H SER A 38 -1.418 -2.853 -0.675 1.00 0.00 H new ATOM 0 HA SER A 38 -3.304 -4.487 0.913 1.00 0.00 H new ATOM 0 HB2 SER A 38 -3.954 -2.652 -1.435 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.082 -3.762 -0.683 1.00 0.00 H new ATOM 0 HG SER A 38 -5.274 -1.610 0.160 1.00 0.00 H new ATOM 587 N ARG A 39 -3.634 -6.116 -1.090 1.00 0.00 N ATOM 588 CA ARG A 39 -3.483 -7.221 -2.029 1.00 0.00 C ATOM 589 C ARG A 39 -3.997 -6.833 -3.413 1.00 0.00 C ATOM 590 O ARG A 39 -5.051 -6.211 -3.543 1.00 0.00 O ATOM 591 CB ARG A 39 -4.227 -8.458 -1.523 1.00 0.00 C ATOM 592 CG ARG A 39 -5.722 -8.242 -1.349 1.00 0.00 C ATOM 593 CD ARG A 39 -6.081 -7.965 0.101 1.00 0.00 C ATOM 594 NE ARG A 39 -7.157 -6.985 0.221 1.00 0.00 N ATOM 595 CZ ARG A 39 -7.902 -6.832 1.313 1.00 0.00 C ATOM 596 NH1 ARG A 39 -7.691 -7.591 2.381 1.00 0.00 N ATOM 597 NH2 ARG A 39 -8.862 -5.918 1.338 1.00 0.00 N ATOM 0 H ARG A 39 -4.443 -6.193 -0.474 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.421 -7.454 -2.107 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.066 -9.279 -2.222 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.799 -8.763 -0.568 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -6.044 -7.407 -1.970 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -6.261 -9.124 -1.696 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.382 -8.895 0.584 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.200 -7.602 0.630 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.349 -6.382 -0.579 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -6.954 -8.296 2.368 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.265 -7.469 3.215 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.030 -5.332 0.520 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.433 -5.801 2.175 1.00 0.00 H new ATOM 611 N ARG A 40 -3.246 -7.208 -4.443 1.00 0.00 N ATOM 612 CA ARG A 40 -3.625 -6.901 -5.818 1.00 0.00 C ATOM 613 C ARG A 40 -4.821 -7.743 -6.251 1.00 0.00 C ATOM 614 O ARG A 40 -5.876 -7.209 -6.594 1.00 0.00 O ATOM 615 CB ARG A 40 -2.445 -7.146 -6.761 1.00 0.00 C ATOM 616 CG ARG A 40 -2.588 -6.460 -8.109 1.00 0.00 C ATOM 617 CD ARG A 40 -1.725 -7.125 -9.167 1.00 0.00 C ATOM 618 NE ARG A 40 -0.299 -6.963 -8.893 1.00 0.00 N ATOM 619 CZ ARG A 40 0.383 -5.850 -9.152 1.00 0.00 C ATOM 620 NH1 ARG A 40 -0.226 -4.798 -9.685 1.00 0.00 N ATOM 621 NH2 ARG A 40 1.679 -5.788 -8.876 1.00 0.00 N ATOM 0 H ARG A 40 -2.371 -7.725 -4.352 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.906 -5.849 -5.866 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.530 -6.798 -6.282 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.334 -8.219 -6.919 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.632 -6.484 -8.422 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.307 -5.411 -8.016 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.966 -8.187 -9.216 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.957 -6.700 -10.143 1.00 0.00 H new ATOM 0 HE ARG A 40 0.203 -7.749 -8.479 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.223 -4.840 -9.899 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.303 -3.948 -9.881 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.152 -6.593 -8.466 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.202 -4.935 -9.074 1.00 0.00 H new ATOM 635 N ASN A 41 -4.649 -9.061 -6.231 1.00 0.00 N ATOM 636 CA ASN A 41 -5.714 -9.977 -6.621 1.00 0.00 C ATOM 637 C ASN A 41 -5.446 -11.380 -6.084 1.00 0.00 C ATOM 638 O ASN A 41 -4.379 -11.949 -6.313 1.00 0.00 O ATOM 639 CB ASN A 41 -5.848 -10.018 -8.144 1.00 0.00 C ATOM 640 CG ASN A 41 -6.617 -8.830 -8.689 1.00 0.00 C ATOM 641 OD1 ASN A 41 -5.893 -7.813 -9.142 1.00 0.00 O flip ATOM 642 ND2 ASN A 41 -7.847 -8.825 -8.701 1.00 0.00 N flip ATOM 0 H ASN A 41 -3.782 -9.518 -5.949 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.648 -9.614 -6.192 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.855 -10.041 -8.593 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -6.352 -10.939 -8.437 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -8.364 -9.628 -8.343 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -8.350 -8.018 -9.069 1.00 0.00 H new ATOM 649 N PHE A 42 -6.421 -11.931 -5.368 1.00 0.00 N ATOM 650 CA PHE A 42 -6.289 -13.266 -4.799 1.00 0.00 C ATOM 651 C PHE A 42 -6.557 -14.338 -5.851 1.00 0.00 C ATOM 652 O PHE A 42 -6.403 -14.036 -7.053 1.00 0.00 O ATOM 653 CB PHE A 42 -7.251 -13.439 -3.622 1.00 0.00 C ATOM 654 CG PHE A 42 -8.685 -13.161 -3.974 1.00 0.00 C ATOM 655 CD1 PHE A 42 -9.465 -14.136 -4.575 1.00 0.00 C ATOM 656 CD2 PHE A 42 -9.251 -11.927 -3.705 1.00 0.00 C ATOM 657 CE1 PHE A 42 -10.785 -13.885 -4.899 1.00 0.00 C ATOM 658 CE2 PHE A 42 -10.570 -11.669 -4.028 1.00 0.00 C ATOM 659 CZ PHE A 42 -11.337 -12.649 -4.626 1.00 0.00 C ATOM 660 OXT PHE A 42 -6.918 -15.469 -5.464 1.00 0.00 O ATOM 0 H PHE A 42 -7.310 -11.473 -5.169 1.00 0.00 H new ATOM 0 HA PHE A 42 -5.265 -13.381 -4.444 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -7.169 -14.458 -3.243 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -6.948 -12.773 -2.814 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -9.037 -15.103 -4.793 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -8.655 -11.157 -3.237 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -11.383 -14.654 -5.365 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -11.000 -10.702 -3.813 1.00 0.00 H new ATOM 0 HZ PHE A 42 -12.368 -12.449 -4.880 1.00 0.00 H new TER 670 PHE A 42