USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 hydrogens (8 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 18 THR OG1 : rot 151:sc= 0.447 USER MOD Set 1.3: B 5 TYR OH : rot 30:sc= 0.413 USER MOD Set 2.1: A 7 GLN : amide:sc= -0.292 K(o=0.69,f=-1.8) USER MOD Set 2.2: A 8 THR OG1 : rot 33:sc= 0.979 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -73:sc= 0.875 USER MOD Single : A 21 SER OG : rot 39:sc= 0.406 USER MOD Single : B 1 ARG N :NH3+ 180:sc= 1.72 (180deg=1.72) USER MOD Single : B 21 THR OG1 : rot 89:sc= -0.927! USER MOD Single : B 25 SER OG : rot -127:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 0.649 -5.582 -6.829 1.00 0.00 N ATOM 2 CA ARG B 1 0.551 -7.006 -6.431 1.00 0.00 C ATOM 3 C ARG B 1 1.710 -7.810 -7.018 1.00 0.00 C ATOM 4 O ARG B 1 1.509 -8.890 -7.574 1.00 0.00 O ATOM 5 CB ARG B 1 -0.781 -7.561 -6.933 1.00 0.00 C ATOM 6 CG ARG B 1 -1.551 -8.367 -5.895 1.00 0.00 C ATOM 7 CD ARG B 1 -0.704 -9.473 -5.288 1.00 0.00 C ATOM 8 NE ARG B 1 -1.489 -10.334 -4.409 1.00 0.00 N ATOM 9 CZ ARG B 1 -0.978 -11.271 -3.623 1.00 0.00 C ATOM 10 NH1 ARG B 1 0.336 -11.439 -3.545 1.00 0.00 N ATOM 11 NH2 ARG B 1 -1.791 -12.030 -2.902 1.00 0.00 N ATOM 0 H1 ARG B 1 -0.147 -5.052 -6.421 1.00 0.00 H new ATOM 0 H2 ARG B 1 1.545 -5.185 -6.480 1.00 0.00 H new ATOM 0 H3 ARG B 1 0.618 -5.508 -7.866 1.00 0.00 H new ATOM 0 HA ARG B 1 0.603 -7.085 -5.345 1.00 0.00 H new ATOM 0 HB2 ARG B 1 -1.404 -6.732 -7.269 1.00 0.00 H new ATOM 0 HB3 ARG B 1 -0.595 -8.192 -7.802 1.00 0.00 H new ATOM 0 HG2 ARG B 1 -1.899 -7.702 -5.105 1.00 0.00 H new ATOM 0 HG3 ARG B 1 -2.437 -8.802 -6.358 1.00 0.00 H new ATOM 0 HD2 ARG B 1 -0.263 -10.072 -6.085 1.00 0.00 H new ATOM 0 HD3 ARG B 1 0.120 -9.033 -4.726 1.00 0.00 H new ATOM 0 HE ARG B 1 -2.501 -10.206 -4.399 1.00 0.00 H new ATOM 0 HH11 ARG B 1 0.959 -10.845 -4.092 1.00 0.00 H new ATOM 0 HH12 ARG B 1 0.723 -12.162 -2.938 1.00 0.00 H new ATOM 0 HH21 ARG B 1 -2.800 -11.890 -2.955 1.00 0.00 H new ATOM 0 HH22 ARG B 1 -1.408 -12.754 -2.294 1.00 0.00 H new ATOM 27 N ALA B 2 2.918 -7.281 -6.894 1.00 0.00 N ATOM 28 CA ALA B 2 4.103 -7.947 -7.413 1.00 0.00 C ATOM 29 C ALA B 2 4.632 -8.975 -6.421 1.00 0.00 C ATOM 30 O ALA B 2 5.011 -10.082 -6.801 1.00 0.00 O ATOM 31 CB ALA B 2 5.181 -6.926 -7.743 1.00 0.00 C ATOM 0 H ALA B 2 3.104 -6.389 -6.436 1.00 0.00 H new ATOM 0 HA ALA B 2 3.824 -8.472 -8.327 1.00 0.00 H new ATOM 0 HB1 ALA B 2 6.061 -7.439 -8.130 1.00 0.00 H new ATOM 0 HB2 ALA B 2 4.806 -6.231 -8.494 1.00 0.00 H new ATOM 0 HB3 ALA B 2 5.449 -6.375 -6.841 1.00 0.00 H new ATOM 37 N ALA B 3 4.663 -8.600 -5.150 1.00 0.00 N ATOM 38 CA ALA B 3 5.155 -9.486 -4.105 1.00 0.00 C ATOM 39 C ALA B 3 4.149 -10.591 -3.788 1.00 0.00 C ATOM 40 O ALA B 3 2.936 -10.361 -3.799 1.00 0.00 O ATOM 41 CB ALA B 3 5.482 -8.692 -2.851 1.00 0.00 C ATOM 0 H ALA B 3 4.353 -7.687 -4.817 1.00 0.00 H new ATOM 0 HA ALA B 3 6.065 -9.961 -4.472 1.00 0.00 H new ATOM 0 HB1 ALA B 3 5.849 -9.367 -2.078 1.00 0.00 H new ATOM 0 HB2 ALA B 3 6.248 -7.951 -3.079 1.00 0.00 H new ATOM 0 HB3 ALA B 3 4.584 -8.187 -2.495 1.00 0.00 H new ATOM 47 N PRO B 4 4.647 -11.811 -3.508 1.00 0.00 N ATOM 48 CA PRO B 4 3.804 -12.971 -3.186 1.00 0.00 C ATOM 49 C PRO B 4 2.938 -12.722 -1.955 1.00 0.00 C ATOM 50 O PRO B 4 1.748 -13.039 -1.939 1.00 0.00 O ATOM 51 CB PRO B 4 4.815 -14.084 -2.900 1.00 0.00 C ATOM 52 CG PRO B 4 6.068 -13.653 -3.581 1.00 0.00 C ATOM 53 CD PRO B 4 6.079 -12.155 -3.494 1.00 0.00 C ATOM 0 HA PRO B 4 3.110 -13.206 -3.993 1.00 0.00 H new ATOM 0 HB2 PRO B 4 4.971 -14.209 -1.829 1.00 0.00 H new ATOM 0 HB3 PRO B 4 4.466 -15.042 -3.285 1.00 0.00 H new ATOM 0 HG2 PRO B 4 6.945 -14.080 -3.095 1.00 0.00 H new ATOM 0 HG3 PRO B 4 6.085 -13.986 -4.619 1.00 0.00 H new ATOM 0 HD2 PRO B 4 6.569 -11.807 -2.584 1.00 0.00 H new ATOM 0 HD3 PRO B 4 6.610 -11.706 -4.333 1.00 0.00 H new ATOM 61 N TYR B 5 3.546 -12.142 -0.935 1.00 0.00 N ATOM 62 CA TYR B 5 2.843 -11.827 0.300 1.00 0.00 C ATOM 63 C TYR B 5 2.103 -10.499 0.151 1.00 0.00 C ATOM 64 O TYR B 5 2.595 -9.581 -0.503 1.00 0.00 O ATOM 65 CB TYR B 5 3.822 -11.791 1.484 1.00 0.00 C ATOM 66 CG TYR B 5 4.999 -10.852 1.306 1.00 0.00 C ATOM 67 CD1 TYR B 5 6.183 -11.292 0.721 1.00 0.00 C ATOM 68 CD2 TYR B 5 4.929 -9.528 1.722 1.00 0.00 C ATOM 69 CE1 TYR B 5 7.258 -10.438 0.556 1.00 0.00 C ATOM 70 CE2 TYR B 5 6.002 -8.671 1.560 1.00 0.00 C ATOM 71 CZ TYR B 5 7.162 -9.130 0.977 1.00 0.00 C ATOM 72 OH TYR B 5 8.231 -8.277 0.816 1.00 0.00 O ATOM 0 H TYR B 5 4.531 -11.878 -0.937 1.00 0.00 H new ATOM 0 HA TYR B 5 2.110 -12.607 0.503 1.00 0.00 H new ATOM 0 HB2 TYR B 5 3.275 -11.500 2.381 1.00 0.00 H new ATOM 0 HB3 TYR B 5 4.201 -12.799 1.655 1.00 0.00 H new ATOM 0 HD1 TYR B 5 6.263 -12.317 0.391 1.00 0.00 H new ATOM 0 HD2 TYR B 5 4.022 -9.162 2.179 1.00 0.00 H new ATOM 0 HE1 TYR B 5 8.169 -10.795 0.099 1.00 0.00 H new ATOM 0 HE2 TYR B 5 5.931 -7.645 1.890 1.00 0.00 H new ATOM 0 HH TYR B 5 8.747 -8.544 0.027 1.00 0.00 H new ATOM 82 N GLY B 6 0.919 -10.408 0.736 1.00 0.00 N ATOM 83 CA GLY B 6 0.138 -9.193 0.631 1.00 0.00 C ATOM 84 C GLY B 6 -0.908 -9.082 1.718 1.00 0.00 C ATOM 85 O GLY B 6 -1.331 -10.089 2.283 1.00 0.00 O ATOM 0 H GLY B 6 0.485 -11.153 1.281 1.00 0.00 H new ATOM 0 HA2 GLY B 6 0.804 -8.331 0.682 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -0.350 -9.161 -0.343 1.00 0.00 H new ATOM 89 N VAL B 7 -1.312 -7.856 2.017 1.00 0.00 N ATOM 90 CA VAL B 7 -2.307 -7.597 3.046 1.00 0.00 C ATOM 91 C VAL B 7 -3.353 -6.609 2.532 1.00 0.00 C ATOM 92 O VAL B 7 -3.055 -5.766 1.681 1.00 0.00 O ATOM 93 CB VAL B 7 -1.640 -7.063 4.340 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.873 -5.776 4.072 1.00 0.00 C ATOM 95 CG2 VAL B 7 -2.665 -6.860 5.450 1.00 0.00 C ATOM 0 H VAL B 7 -0.961 -7.017 1.555 1.00 0.00 H new ATOM 0 HA VAL B 7 -2.804 -8.537 3.288 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.928 -7.817 4.676 1.00 0.00 H new ATOM 0 HG11 VAL B 7 -0.416 -5.425 4.997 1.00 0.00 H new ATOM 0 HG12 VAL B 7 -0.095 -5.963 3.332 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.558 -5.016 3.695 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -2.165 -6.485 6.343 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -3.415 -6.139 5.125 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -3.149 -7.810 5.677 1.00 0.00 H new ATOM 105 N ARG B 8 -4.578 -6.727 3.038 1.00 0.00 N ATOM 106 CA ARG B 8 -5.668 -5.849 2.629 1.00 0.00 C ATOM 107 C ARG B 8 -5.422 -4.428 3.116 1.00 0.00 C ATOM 108 O ARG B 8 -5.305 -4.186 4.316 1.00 0.00 O ATOM 109 CB ARG B 8 -7.006 -6.355 3.177 1.00 0.00 C ATOM 110 CG ARG B 8 -7.548 -7.570 2.449 1.00 0.00 C ATOM 111 CD ARG B 8 -7.934 -7.229 1.018 1.00 0.00 C ATOM 112 NE ARG B 8 -8.449 -8.388 0.289 1.00 0.00 N ATOM 113 CZ ARG B 8 -9.641 -8.948 0.495 1.00 0.00 C ATOM 114 NH1 ARG B 8 -10.488 -8.422 1.376 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.994 -10.023 -0.199 1.00 0.00 N ATOM 0 H ARG B 8 -4.840 -7.425 3.734 1.00 0.00 H new ATOM 0 HA ARG B 8 -5.709 -5.850 1.540 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.886 -6.600 4.232 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.739 -5.551 3.117 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.797 -8.360 2.447 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.417 -7.957 2.980 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.689 -6.443 1.026 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -7.065 -6.831 0.495 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.852 -8.798 -0.430 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -10.227 -7.586 1.898 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -11.399 -8.855 1.529 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.354 -10.418 -0.888 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.905 -10.454 -0.044 1.00 0.00 H new ATOM 129 N LEU B 9 -5.350 -3.498 2.179 1.00 0.00 N ATOM 130 CA LEU B 9 -5.120 -2.096 2.494 1.00 0.00 C ATOM 131 C LEU B 9 -6.090 -1.246 1.689 1.00 0.00 C ATOM 132 O LEU B 9 -6.233 -1.452 0.486 1.00 0.00 O ATOM 133 CB LEU B 9 -3.673 -1.715 2.164 1.00 0.00 C ATOM 134 CG LEU B 9 -2.605 -2.631 2.771 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.235 -2.309 2.203 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.588 -2.513 4.288 1.00 0.00 C ATOM 0 H LEU B 9 -5.449 -3.691 1.182 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.284 -1.924 3.558 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.553 -1.711 1.081 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.494 -0.696 2.508 1.00 0.00 H new ATOM 0 HG LEU B 9 -2.856 -3.659 2.509 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.492 -2.971 2.648 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.247 -2.451 1.122 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.981 -1.274 2.431 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.822 -3.173 4.696 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.368 -1.483 4.570 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -3.562 -2.798 4.686 1.00 0.00 H new ATOM 148 N CYS B 10 -6.776 -0.319 2.347 1.00 0.00 N ATOM 149 CA CYS B 10 -7.755 0.514 1.658 1.00 0.00 C ATOM 150 C CYS B 10 -7.750 1.961 2.146 1.00 0.00 C ATOM 151 O CYS B 10 -7.638 2.234 3.346 1.00 0.00 O ATOM 152 CB CYS B 10 -9.158 -0.070 1.837 1.00 0.00 C ATOM 153 SG CYS B 10 -9.391 -1.701 1.063 1.00 0.00 S ATOM 0 H CYS B 10 -6.675 -0.126 3.344 1.00 0.00 H new ATOM 0 HA CYS B 10 -7.474 0.520 0.605 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.372 -0.152 2.903 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -9.885 0.626 1.418 1.00 0.00 H new ATOM 158 N GLY B 11 -7.907 2.874 1.187 1.00 0.00 N ATOM 159 CA GLY B 11 -7.970 4.298 1.463 1.00 0.00 C ATOM 160 C GLY B 11 -6.889 4.816 2.390 1.00 0.00 C ATOM 161 O GLY B 11 -5.699 4.668 2.124 1.00 0.00 O ATOM 0 H GLY B 11 -7.994 2.640 0.198 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -7.909 4.839 0.519 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -8.943 4.526 1.899 1.00 0.00 H new ATOM 165 N ARG B 12 -7.335 5.446 3.468 1.00 0.00 N ATOM 166 CA ARG B 12 -6.457 6.041 4.473 1.00 0.00 C ATOM 167 C ARG B 12 -5.407 5.055 4.986 1.00 0.00 C ATOM 168 O ARG B 12 -4.238 5.415 5.126 1.00 0.00 O ATOM 169 CB ARG B 12 -7.313 6.548 5.637 1.00 0.00 C ATOM 170 CG ARG B 12 -6.529 7.210 6.760 1.00 0.00 C ATOM 171 CD ARG B 12 -7.400 7.370 7.997 1.00 0.00 C ATOM 172 NE ARG B 12 -7.897 6.077 8.456 1.00 0.00 N ATOM 173 CZ ARG B 12 -8.841 5.900 9.376 1.00 0.00 C ATOM 174 NH1 ARG B 12 -9.394 6.948 9.982 1.00 0.00 N ATOM 175 NH2 ARG B 12 -9.228 4.669 9.686 1.00 0.00 N ATOM 0 H ARG B 12 -8.327 5.561 3.674 1.00 0.00 H new ATOM 0 HA ARG B 12 -5.916 6.865 4.007 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -8.041 7.261 5.251 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -7.875 5.710 6.049 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -5.651 6.610 7.001 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -6.168 8.185 6.434 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -6.826 7.846 8.792 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -8.240 8.028 7.773 1.00 0.00 H new ATOM 0 HE ARG B 12 -7.487 5.242 8.038 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -9.094 7.893 9.742 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -10.118 6.806 10.687 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -8.802 3.868 9.220 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -9.951 4.524 10.390 1.00 0.00 H new ATOM 189 N GLU B 13 -5.824 3.825 5.263 1.00 0.00 N ATOM 190 CA GLU B 13 -4.912 2.803 5.770 1.00 0.00 C ATOM 191 C GLU B 13 -3.882 2.453 4.715 1.00 0.00 C ATOM 192 O GLU B 13 -2.694 2.310 5.005 1.00 0.00 O ATOM 193 CB GLU B 13 -5.689 1.558 6.195 1.00 0.00 C ATOM 194 CG GLU B 13 -6.214 1.602 7.630 1.00 0.00 C ATOM 195 CD GLU B 13 -7.076 2.817 7.932 1.00 0.00 C ATOM 196 OE1 GLU B 13 -6.550 3.948 7.910 1.00 0.00 O ATOM 197 OE2 GLU B 13 -8.283 2.651 8.199 1.00 0.00 O ATOM 0 H GLU B 13 -6.787 3.510 5.146 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.394 3.198 6.644 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.531 1.421 5.517 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.044 0.686 6.083 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -6.795 0.700 7.822 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.368 1.589 8.317 1.00 0.00 H new ATOM 204 N PHE B 14 -4.351 2.352 3.484 1.00 0.00 N ATOM 205 CA PHE B 14 -3.498 2.059 2.349 1.00 0.00 C ATOM 206 C PHE B 14 -2.423 3.136 2.216 1.00 0.00 C ATOM 207 O PHE B 14 -1.234 2.839 2.111 1.00 0.00 O ATOM 208 CB PHE B 14 -4.368 1.979 1.088 1.00 0.00 C ATOM 209 CG PHE B 14 -3.667 2.317 -0.196 1.00 0.00 C ATOM 210 CD1 PHE B 14 -2.552 1.611 -0.614 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.131 3.361 -0.979 1.00 0.00 C ATOM 212 CE1 PHE B 14 -1.914 1.944 -1.792 1.00 0.00 C ATOM 213 CE2 PHE B 14 -3.499 3.695 -2.156 1.00 0.00 C ATOM 214 CZ PHE B 14 -2.391 2.988 -2.564 1.00 0.00 C ATOM 0 H PHE B 14 -5.335 2.471 3.244 1.00 0.00 H new ATOM 0 HA PHE B 14 -2.993 1.103 2.490 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -4.771 0.970 1.008 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -5.216 2.653 1.208 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.179 0.794 -0.014 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.999 3.920 -0.663 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.043 1.390 -2.111 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -3.872 4.510 -2.758 1.00 0.00 H new ATOM 0 HZ PHE B 14 -1.894 3.248 -3.487 1.00 0.00 H new ATOM 224 N ILE B 15 -2.857 4.386 2.241 1.00 0.00 N ATOM 225 CA ILE B 15 -1.952 5.519 2.133 1.00 0.00 C ATOM 226 C ILE B 15 -0.997 5.574 3.324 1.00 0.00 C ATOM 227 O ILE B 15 0.188 5.868 3.164 1.00 0.00 O ATOM 228 CB ILE B 15 -2.738 6.843 2.031 1.00 0.00 C ATOM 229 CG1 ILE B 15 -3.746 6.763 0.882 1.00 0.00 C ATOM 230 CG2 ILE B 15 -1.789 8.015 1.822 1.00 0.00 C ATOM 231 CD1 ILE B 15 -4.738 7.904 0.863 1.00 0.00 C ATOM 0 H ILE B 15 -3.840 4.643 2.336 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.367 5.386 1.223 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.277 7.003 2.965 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -3.205 6.748 -0.064 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -4.290 5.821 0.953 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.362 8.939 1.753 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -1.099 8.079 2.663 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -1.226 7.867 0.901 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -5.420 7.779 0.022 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -5.306 7.908 1.793 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -4.204 8.849 0.761 1.00 0.00 H new ATOM 243 N ARG B 16 -1.507 5.279 4.519 1.00 0.00 N ATOM 244 CA ARG B 16 -0.669 5.295 5.713 1.00 0.00 C ATOM 245 C ARG B 16 0.400 4.214 5.634 1.00 0.00 C ATOM 246 O ARG B 16 1.540 4.435 6.033 1.00 0.00 O ATOM 247 CB ARG B 16 -1.498 5.130 6.989 1.00 0.00 C ATOM 248 CG ARG B 16 -2.309 6.365 7.366 1.00 0.00 C ATOM 249 CD ARG B 16 -1.470 7.636 7.309 1.00 0.00 C ATOM 250 NE ARG B 16 -1.486 8.244 5.975 1.00 0.00 N ATOM 251 CZ ARG B 16 -0.720 9.277 5.608 1.00 0.00 C ATOM 252 NH1 ARG B 16 0.194 9.767 6.434 1.00 0.00 N ATOM 253 NH2 ARG B 16 -0.857 9.809 4.402 1.00 0.00 N ATOM 0 H ARG B 16 -2.482 5.030 4.684 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.182 6.269 5.756 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.177 4.287 6.862 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -0.831 4.881 7.814 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -3.159 6.461 6.691 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -2.713 6.241 8.371 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -1.847 8.353 8.039 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -0.442 7.405 7.590 1.00 0.00 H new ATOM 0 HE ARG B 16 -2.123 7.853 5.281 1.00 0.00 H new ATOM 0 HH11 ARG B 16 0.318 9.356 7.359 1.00 0.00 H new ATOM 0 HH12 ARG B 16 0.773 10.555 6.144 1.00 0.00 H new ATOM 0 HH21 ARG B 16 -1.547 9.431 3.753 1.00 0.00 H new ATOM 0 HH22 ARG B 16 -0.272 10.597 4.123 1.00 0.00 H new ATOM 267 N ALA B 17 0.030 3.055 5.103 1.00 0.00 N ATOM 268 CA ALA B 17 0.963 1.946 4.957 1.00 0.00 C ATOM 269 C ALA B 17 2.102 2.324 4.014 1.00 0.00 C ATOM 270 O ALA B 17 3.246 1.918 4.216 1.00 0.00 O ATOM 271 CB ALA B 17 0.241 0.702 4.461 1.00 0.00 C ATOM 0 H ALA B 17 -0.912 2.859 4.766 1.00 0.00 H new ATOM 0 HA ALA B 17 1.390 1.724 5.935 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.954 -0.116 4.358 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.533 0.421 5.176 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.217 0.908 3.493 1.00 0.00 H new ATOM 277 N VAL B 18 1.784 3.128 3.001 1.00 0.00 N ATOM 278 CA VAL B 18 2.780 3.589 2.041 1.00 0.00 C ATOM 279 C VAL B 18 3.803 4.453 2.753 1.00 0.00 C ATOM 280 O VAL B 18 5.009 4.324 2.549 1.00 0.00 O ATOM 281 CB VAL B 18 2.134 4.423 0.906 1.00 0.00 C ATOM 282 CG1 VAL B 18 3.190 4.960 -0.047 1.00 0.00 C ATOM 283 CG2 VAL B 18 1.104 3.610 0.144 1.00 0.00 C ATOM 0 H VAL B 18 0.841 3.474 2.825 1.00 0.00 H new ATOM 0 HA VAL B 18 3.252 2.710 1.602 1.00 0.00 H new ATOM 0 HB VAL B 18 1.627 5.268 1.371 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.709 5.541 -0.833 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.885 5.596 0.501 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.735 4.128 -0.493 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.669 4.223 -0.646 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.584 2.736 -0.297 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.318 3.286 0.827 1.00 0.00 H new ATOM 293 N ILE B 19 3.297 5.335 3.596 1.00 0.00 N ATOM 294 CA ILE B 19 4.140 6.244 4.358 1.00 0.00 C ATOM 295 C ILE B 19 4.929 5.491 5.422 1.00 0.00 C ATOM 296 O ILE B 19 6.115 5.755 5.629 1.00 0.00 O ATOM 297 CB ILE B 19 3.309 7.369 4.996 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.565 8.145 3.906 1.00 0.00 C ATOM 299 CG2 ILE B 19 4.191 8.304 5.809 1.00 0.00 C ATOM 300 CD1 ILE B 19 3.406 8.445 2.686 1.00 0.00 C ATOM 0 H ILE B 19 2.298 5.443 3.772 1.00 0.00 H new ATOM 0 HA ILE B 19 4.848 6.699 3.665 1.00 0.00 H new ATOM 0 HB ILE B 19 2.582 6.922 5.675 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.689 7.573 3.600 1.00 0.00 H new ATOM 0 HG13 ILE B 19 2.202 9.084 4.325 1.00 0.00 H new ATOM 0 HG21 ILE B 19 3.578 9.091 6.249 1.00 0.00 H new ATOM 0 HG22 ILE B 19 4.684 7.741 6.602 1.00 0.00 H new ATOM 0 HG23 ILE B 19 4.943 8.751 5.159 1.00 0.00 H new ATOM 0 HD11 ILE B 19 2.809 8.996 1.959 1.00 0.00 H new ATOM 0 HD12 ILE B 19 4.269 9.045 2.977 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.747 7.511 2.241 1.00 0.00 H new ATOM 312 N PHE B 20 4.271 4.538 6.070 1.00 0.00 N ATOM 313 CA PHE B 20 4.909 3.717 7.090 1.00 0.00 C ATOM 314 C PHE B 20 6.106 2.997 6.489 1.00 0.00 C ATOM 315 O PHE B 20 7.182 2.945 7.078 1.00 0.00 O ATOM 316 CB PHE B 20 3.917 2.694 7.643 1.00 0.00 C ATOM 317 CG PHE B 20 3.538 2.928 9.075 1.00 0.00 C ATOM 318 CD1 PHE B 20 3.129 4.179 9.506 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.589 1.890 9.991 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.779 4.390 10.825 1.00 0.00 C ATOM 321 CE2 PHE B 20 3.242 2.094 11.310 1.00 0.00 C ATOM 322 CZ PHE B 20 2.835 3.346 11.729 1.00 0.00 C ATOM 0 H PHE B 20 3.290 4.314 5.905 1.00 0.00 H new ATOM 0 HA PHE B 20 5.242 4.360 7.905 1.00 0.00 H new ATOM 0 HB2 PHE B 20 3.015 2.710 7.031 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.348 1.697 7.550 1.00 0.00 H new ATOM 0 HD1 PHE B 20 3.083 4.998 8.803 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.904 0.909 9.668 1.00 0.00 H new ATOM 0 HE1 PHE B 20 2.462 5.370 11.150 1.00 0.00 H new ATOM 0 HE2 PHE B 20 3.288 1.276 12.014 1.00 0.00 H new ATOM 0 HZ PHE B 20 2.561 3.509 12.761 1.00 0.00 H new ATOM 332 N THR B 21 5.898 2.465 5.293 1.00 0.00 N ATOM 333 CA THR B 21 6.941 1.760 4.571 1.00 0.00 C ATOM 334 C THR B 21 8.002 2.742 4.072 1.00 0.00 C ATOM 335 O THR B 21 9.185 2.413 3.997 1.00 0.00 O ATOM 336 CB THR B 21 6.348 0.983 3.381 1.00 0.00 C ATOM 337 OG1 THR B 21 5.247 0.181 3.827 1.00 0.00 O ATOM 338 CG2 THR B 21 7.399 0.090 2.742 1.00 0.00 C ATOM 0 H THR B 21 5.006 2.511 4.800 1.00 0.00 H new ATOM 0 HA THR B 21 7.407 1.051 5.255 1.00 0.00 H new ATOM 0 HB THR B 21 6.003 1.702 2.638 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.420 0.705 3.779 1.00 0.00 H new ATOM 0 HG21 THR B 21 6.958 -0.449 1.904 1.00 0.00 H new ATOM 0 HG22 THR B 21 8.227 0.702 2.384 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.767 -0.624 3.479 1.00 0.00 H new ATOM 346 N CYS B 22 7.558 3.951 3.736 1.00 0.00 N ATOM 347 CA CYS B 22 8.447 4.997 3.245 1.00 0.00 C ATOM 348 C CYS B 22 9.497 5.342 4.302 1.00 0.00 C ATOM 349 O CYS B 22 10.662 5.576 3.985 1.00 0.00 O ATOM 350 CB CYS B 22 7.647 6.257 2.889 1.00 0.00 C ATOM 351 SG CYS B 22 8.427 7.293 1.607 1.00 0.00 S ATOM 0 H CYS B 22 6.579 4.230 3.796 1.00 0.00 H new ATOM 0 HA CYS B 22 8.947 4.627 2.350 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.655 5.961 2.548 1.00 0.00 H new ATOM 0 HB3 CYS B 22 7.509 6.854 3.790 1.00 0.00 H new ATOM 356 N GLY B 23 9.071 5.367 5.559 1.00 0.00 N ATOM 357 CA GLY B 23 9.978 5.676 6.644 1.00 0.00 C ATOM 358 C GLY B 23 9.436 6.761 7.549 1.00 0.00 C ATOM 359 O GLY B 23 9.458 6.629 8.771 1.00 0.00 O ATOM 0 H GLY B 23 8.110 5.178 5.845 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.162 4.775 7.229 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.938 5.992 6.235 1.00 0.00 H new ATOM 363 N GLY B 24 8.951 7.836 6.947 1.00 0.00 N ATOM 364 CA GLY B 24 8.410 8.935 7.720 1.00 0.00 C ATOM 365 C GLY B 24 8.088 10.133 6.855 1.00 0.00 C ATOM 366 O GLY B 24 8.578 11.241 7.099 1.00 0.00 O ATOM 0 H GLY B 24 8.922 7.968 5.936 1.00 0.00 H new ATOM 0 HA2 GLY B 24 7.507 8.606 8.234 1.00 0.00 H new ATOM 0 HA3 GLY B 24 9.127 9.225 8.488 1.00 0.00 H new ATOM 370 N SER B 25 7.271 9.903 5.837 1.00 0.00 N ATOM 371 CA SER B 25 6.870 10.947 4.909 1.00 0.00 C ATOM 372 C SER B 25 6.050 12.022 5.616 1.00 0.00 C ATOM 373 O SER B 25 5.411 11.762 6.634 1.00 0.00 O ATOM 374 CB SER B 25 6.069 10.329 3.775 1.00 0.00 C ATOM 375 OG SER B 25 6.639 9.091 3.397 1.00 0.00 O ATOM 0 H SER B 25 6.869 8.988 5.633 1.00 0.00 H new ATOM 0 HA SER B 25 7.764 11.423 4.506 1.00 0.00 H new ATOM 0 HB2 SER B 25 5.035 10.182 4.087 1.00 0.00 H new ATOM 0 HB3 SER B 25 6.051 11.006 2.921 1.00 0.00 H new ATOM 0 HG SER B 25 6.805 9.089 2.431 1.00 0.00 H new ATOM 381 N ARG B 26 6.096 13.233 5.085 1.00 0.00 N ATOM 382 CA ARG B 26 5.378 14.355 5.675 1.00 0.00 C ATOM 383 C ARG B 26 4.064 14.609 4.950 1.00 0.00 C ATOM 384 O ARG B 26 3.778 15.732 4.539 1.00 0.00 O ATOM 385 CB ARG B 26 6.260 15.602 5.641 1.00 0.00 C ATOM 386 CG ARG B 26 7.646 15.359 6.217 1.00 0.00 C ATOM 387 CD ARG B 26 7.568 14.587 7.526 1.00 0.00 C ATOM 388 NE ARG B 26 8.842 13.957 7.884 1.00 0.00 N ATOM 389 CZ ARG B 26 9.930 14.619 8.284 1.00 0.00 C ATOM 390 NH1 ARG B 26 9.901 15.941 8.432 1.00 0.00 N ATOM 391 NH2 ARG B 26 11.047 13.948 8.548 1.00 0.00 N ATOM 0 H ARG B 26 6.624 13.466 4.244 1.00 0.00 H new ATOM 0 HA ARG B 26 5.141 14.111 6.711 1.00 0.00 H new ATOM 0 HB2 ARG B 26 6.355 15.947 4.611 1.00 0.00 H new ATOM 0 HB3 ARG B 26 5.774 16.401 6.201 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.249 14.803 5.499 1.00 0.00 H new ATOM 0 HG3 ARG B 26 8.146 16.313 6.383 1.00 0.00 H new ATOM 0 HD2 ARG B 26 7.264 15.263 8.325 1.00 0.00 H new ATOM 0 HD3 ARG B 26 6.797 13.820 7.446 1.00 0.00 H new ATOM 0 HE ARG B 26 8.902 12.941 7.823 1.00 0.00 H new ATOM 0 HH11 ARG B 26 9.043 16.457 8.239 1.00 0.00 H new ATOM 0 HH12 ARG B 26 10.737 16.438 8.738 1.00 0.00 H new ATOM 0 HH21 ARG B 26 11.069 12.934 8.444 1.00 0.00 H new ATOM 0 HH22 ARG B 26 11.882 14.448 8.854 1.00 0.00 H new ATOM 405 N TRP B 27 3.281 13.552 4.800 1.00 0.00 N ATOM 406 CA TRP B 27 1.992 13.618 4.128 1.00 0.00 C ATOM 407 C TRP B 27 1.257 12.301 4.331 1.00 0.00 C ATOM 408 O TRP B 27 1.732 11.490 5.158 1.00 0.00 O ATOM 409 CB TRP B 27 2.172 13.919 2.631 1.00 0.00 C ATOM 410 CG TRP B 27 3.071 12.951 1.918 1.00 0.00 C ATOM 411 CD1 TRP B 27 4.435 12.933 1.946 1.00 0.00 C ATOM 412 CD2 TRP B 27 2.674 11.882 1.050 1.00 0.00 C ATOM 413 NE1 TRP B 27 4.910 11.901 1.177 1.00 0.00 N ATOM 414 CE2 TRP B 27 3.849 11.246 0.609 1.00 0.00 C ATOM 415 CE3 TRP B 27 1.439 11.397 0.609 1.00 0.00 C ATOM 416 CZ2 TRP B 27 3.823 10.148 -0.252 1.00 0.00 C ATOM 417 CZ3 TRP B 27 1.416 10.311 -0.244 1.00 0.00 C ATOM 418 CH2 TRP B 27 2.601 9.697 -0.667 1.00 0.00 C ATOM 419 OXT TRP B 27 0.218 12.079 3.682 1.00 0.00 O ATOM 0 H TRP B 27 3.522 12.622 5.142 1.00 0.00 H new ATOM 0 HA TRP B 27 1.403 14.428 4.557 1.00 0.00 H new ATOM 0 HB2 TRP B 27 1.194 13.913 2.149 1.00 0.00 H new ATOM 0 HB3 TRP B 27 2.577 14.925 2.519 1.00 0.00 H new ATOM 0 HD1 TRP B 27 5.051 13.630 2.494 1.00 0.00 H new ATOM 0 HE1 TRP B 27 5.893 11.660 1.049 1.00 0.00 H new ATOM 0 HE3 TRP B 27 0.519 11.863 0.930 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.736 9.672 -0.579 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 0.467 9.929 -0.591 1.00 0.00 H new ATOM 0 HH2 TRP B 27 2.549 8.850 -1.335 1.00 0.00 H new TER 430 TRP B 27 HETATM 431 N PCA A 4 -5.445 1.254 -9.338 1.00 0.00 N HETATM 432 CA PCA A 4 -5.833 0.029 -10.034 1.00 0.00 C HETATM 433 CB PCA A 4 -5.147 0.165 -11.381 1.00 0.00 C HETATM 434 CG PCA A 4 -4.354 1.455 -11.339 1.00 0.00 C HETATM 435 CD PCA A 4 -4.597 2.055 -9.971 1.00 0.00 C HETATM 436 OE PCA A 4 -4.082 3.079 -9.538 1.00 0.00 O HETATM 437 C PCA A 4 -5.324 -1.195 -9.297 1.00 0.00 C HETATM 438 O PCA A 4 -6.076 -2.073 -8.905 1.00 0.00 O HETATM 0 HA PCA A 4 -6.913 -0.095 -10.111 1.00 0.00 H new HETATM 0 HB2 PCA A 4 -4.492 -0.686 -11.569 1.00 0.00 H new HETATM 0 HB3 PCA A 4 -5.880 0.188 -12.188 1.00 0.00 H new HETATM 0 HG2 PCA A 4 -3.293 1.265 -11.498 1.00 0.00 H new HETATM 0 HG3 PCA A 4 -4.677 2.136 -12.126 1.00 0.00 H new ATOM 445 N ASP A 5 -4.031 -1.225 -9.103 1.00 0.00 N ATOM 446 CA ASP A 5 -3.387 -2.319 -8.396 1.00 0.00 C ATOM 447 C ASP A 5 -3.257 -1.945 -6.925 1.00 0.00 C ATOM 448 O ASP A 5 -3.872 -2.558 -6.057 1.00 0.00 O ATOM 449 CB ASP A 5 -2.019 -2.585 -9.020 1.00 0.00 C ATOM 450 CG ASP A 5 -1.218 -3.693 -8.344 1.00 0.00 C ATOM 451 OD1 ASP A 5 -1.700 -4.296 -7.363 1.00 0.00 O ATOM 452 OD2 ASP A 5 -0.088 -3.966 -8.799 1.00 0.00 O ATOM 0 H ASP A 5 -3.391 -0.499 -9.426 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.981 -3.229 -8.474 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.157 -2.843 -10.070 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.436 -1.664 -8.992 1.00 0.00 H new ATOM 457 N LEU A 6 -2.474 -0.911 -6.661 1.00 0.00 N ATOM 458 CA LEU A 6 -2.267 -0.431 -5.300 1.00 0.00 C ATOM 459 C LEU A 6 -3.539 0.198 -4.735 1.00 0.00 C ATOM 460 O LEU A 6 -3.796 0.150 -3.538 1.00 0.00 O ATOM 461 CB LEU A 6 -1.117 0.584 -5.249 1.00 0.00 C ATOM 462 CG LEU A 6 0.295 0.009 -5.424 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.485 -1.219 -4.549 1.00 0.00 C ATOM 464 CD2 LEU A 6 0.581 -0.318 -6.882 1.00 0.00 C ATOM 0 H LEU A 6 -1.968 -0.385 -7.374 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.006 -1.293 -4.686 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.283 1.331 -6.026 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.160 1.104 -4.292 1.00 0.00 H new ATOM 0 HG LEU A 6 1.008 0.771 -5.108 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.492 -1.612 -4.687 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.342 -0.946 -3.503 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.243 -1.981 -4.828 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.589 -0.723 -6.973 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.140 -1.054 -7.238 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.499 0.589 -7.481 1.00 0.00 H new ATOM 476 N GLN A 7 -4.322 0.809 -5.598 1.00 0.00 N ATOM 477 CA GLN A 7 -5.547 1.460 -5.168 1.00 0.00 C ATOM 478 C GLN A 7 -6.716 0.477 -5.123 1.00 0.00 C ATOM 479 O GLN A 7 -7.458 0.416 -4.144 1.00 0.00 O ATOM 480 CB GLN A 7 -5.857 2.623 -6.122 1.00 0.00 C ATOM 481 CG GLN A 7 -6.991 3.542 -5.672 1.00 0.00 C ATOM 482 CD GLN A 7 -8.369 2.940 -5.881 1.00 0.00 C ATOM 483 OE1 GLN A 7 -8.703 2.497 -6.976 1.00 0.00 O ATOM 484 NE2 GLN A 7 -9.172 2.916 -4.830 1.00 0.00 N ATOM 0 H GLN A 7 -4.136 0.870 -6.599 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.406 1.841 -4.156 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.954 3.220 -6.248 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.108 2.214 -7.101 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.861 3.778 -4.616 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.926 4.483 -6.219 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.855 3.295 -3.937 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.108 2.519 -4.912 1.00 0.00 H new ATOM 493 N THR A 8 -6.903 -0.245 -6.213 1.00 0.00 N ATOM 494 CA THR A 8 -8.014 -1.177 -6.347 1.00 0.00 C ATOM 495 C THR A 8 -7.706 -2.614 -5.878 1.00 0.00 C ATOM 496 O THR A 8 -8.381 -3.138 -4.986 1.00 0.00 O ATOM 497 CB THR A 8 -8.465 -1.186 -7.823 1.00 0.00 C ATOM 498 OG1 THR A 8 -9.178 0.018 -8.134 1.00 0.00 O ATOM 499 CG2 THR A 8 -9.316 -2.396 -8.164 1.00 0.00 C ATOM 0 H THR A 8 -6.293 -0.204 -7.029 1.00 0.00 H new ATOM 0 HA THR A 8 -8.806 -0.826 -5.685 1.00 0.00 H new ATOM 0 HB THR A 8 -7.562 -1.243 -8.430 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.816 0.759 -7.604 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.606 -2.353 -9.214 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.744 -3.306 -7.983 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.210 -2.399 -7.540 1.00 0.00 H new ATOM 507 N LEU A 9 -6.736 -3.260 -6.520 1.00 0.00 N ATOM 508 CA LEU A 9 -6.388 -4.656 -6.230 1.00 0.00 C ATOM 509 C LEU A 9 -6.047 -4.915 -4.764 1.00 0.00 C ATOM 510 O LEU A 9 -6.316 -6.000 -4.251 1.00 0.00 O ATOM 511 CB LEU A 9 -5.249 -5.118 -7.142 1.00 0.00 C ATOM 512 CG LEU A 9 -5.017 -6.630 -7.188 1.00 0.00 C ATOM 513 CD1 LEU A 9 -6.312 -7.365 -7.499 1.00 0.00 C ATOM 514 CD2 LEU A 9 -3.960 -6.965 -8.228 1.00 0.00 C ATOM 0 H LEU A 9 -6.169 -2.836 -7.254 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.283 -5.244 -6.434 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.452 -4.768 -8.154 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.327 -4.636 -6.816 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.666 -6.955 -6.208 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.124 -8.438 -7.527 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.049 -7.146 -6.727 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.692 -7.038 -8.467 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.803 -8.043 -8.253 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.293 -6.625 -9.208 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.025 -6.468 -7.970 1.00 0.00 H new ATOM 526 N CYS A 10 -5.465 -3.940 -4.094 1.00 0.00 N ATOM 527 CA CYS A 10 -5.102 -4.095 -2.683 1.00 0.00 C ATOM 528 C CYS A 10 -6.333 -4.396 -1.831 1.00 0.00 C ATOM 529 O CYS A 10 -6.261 -5.153 -0.861 1.00 0.00 O ATOM 530 CB CYS A 10 -4.391 -2.848 -2.166 1.00 0.00 C ATOM 531 SG CYS A 10 -2.808 -2.517 -2.997 1.00 0.00 S ATOM 0 H CYS A 10 -5.230 -3.032 -4.495 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.418 -4.940 -2.606 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.046 -1.987 -2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.214 -2.958 -1.096 1.00 0.00 H new ATOM 536 N CYS A 11 -7.464 -3.818 -2.209 1.00 0.00 N ATOM 537 CA CYS A 11 -8.712 -4.043 -1.497 1.00 0.00 C ATOM 538 C CYS A 11 -9.356 -5.344 -1.962 1.00 0.00 C ATOM 539 O CYS A 11 -10.025 -6.032 -1.192 1.00 0.00 O ATOM 540 CB CYS A 11 -9.674 -2.873 -1.711 1.00 0.00 C ATOM 541 SG CYS A 11 -9.144 -1.326 -0.916 1.00 0.00 S ATOM 0 H CYS A 11 -7.542 -3.188 -3.007 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.492 -4.118 -0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.787 -2.700 -2.781 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.656 -3.149 -1.328 1.00 0.00 H new ATOM 546 N THR A 12 -9.151 -5.669 -3.232 1.00 0.00 N ATOM 547 CA THR A 12 -9.709 -6.878 -3.821 1.00 0.00 C ATOM 548 C THR A 12 -9.011 -8.135 -3.298 1.00 0.00 C ATOM 549 O THR A 12 -9.665 -9.098 -2.897 1.00 0.00 O ATOM 550 CB THR A 12 -9.580 -6.841 -5.351 1.00 0.00 C ATOM 551 OG1 THR A 12 -9.933 -5.540 -5.836 1.00 0.00 O ATOM 552 CG2 THR A 12 -10.473 -7.888 -6.004 1.00 0.00 C ATOM 0 H THR A 12 -8.597 -5.106 -3.878 1.00 0.00 H new ATOM 0 HA THR A 12 -10.761 -6.915 -3.537 1.00 0.00 H new ATOM 0 HB THR A 12 -8.545 -7.063 -5.610 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.848 -5.520 -6.812 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.360 -7.838 -7.087 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.186 -8.880 -5.655 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.513 -7.696 -5.738 1.00 0.00 H new ATOM 560 N ASP A 13 -7.686 -8.125 -3.318 1.00 0.00 N ATOM 561 CA ASP A 13 -6.909 -9.272 -2.862 1.00 0.00 C ATOM 562 C ASP A 13 -5.924 -8.877 -1.768 1.00 0.00 C ATOM 563 O ASP A 13 -6.063 -9.299 -0.621 1.00 0.00 O ATOM 564 CB ASP A 13 -6.167 -9.899 -4.041 1.00 0.00 C ATOM 565 CG ASP A 13 -5.221 -11.001 -3.613 1.00 0.00 C ATOM 566 OD1 ASP A 13 -5.683 -11.995 -3.023 1.00 0.00 O ATOM 567 OD2 ASP A 13 -4.009 -10.867 -3.870 1.00 0.00 O ATOM 0 H ASP A 13 -7.126 -7.337 -3.644 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.599 -10.003 -2.440 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.891 -10.302 -4.749 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.605 -9.126 -4.565 1.00 0.00 H new ATOM 572 N GLY A 14 -4.935 -8.065 -2.113 1.00 0.00 N ATOM 573 CA GLY A 14 -3.959 -7.642 -1.128 1.00 0.00 C ATOM 574 C GLY A 14 -2.640 -7.245 -1.755 1.00 0.00 C ATOM 575 O GLY A 14 -2.291 -7.721 -2.832 1.00 0.00 O ATOM 0 H GLY A 14 -4.791 -7.693 -3.052 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.358 -6.799 -0.564 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.791 -8.451 -0.417 1.00 0.00 H new ATOM 579 N CYS A 15 -1.906 -6.371 -1.082 1.00 0.00 N ATOM 580 CA CYS A 15 -0.616 -5.913 -1.582 1.00 0.00 C ATOM 581 C CYS A 15 0.395 -5.856 -0.452 1.00 0.00 C ATOM 582 O CYS A 15 0.027 -5.668 0.707 1.00 0.00 O ATOM 583 CB CYS A 15 -0.734 -4.527 -2.206 1.00 0.00 C ATOM 584 SG CYS A 15 -2.069 -4.354 -3.424 1.00 0.00 S ATOM 0 H CYS A 15 -2.181 -5.964 -0.188 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.284 -6.621 -2.342 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.889 -3.798 -1.411 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.212 -4.278 -2.687 1.00 0.00 H new ATOM 589 N SER A 16 1.663 -6.015 -0.786 1.00 0.00 N ATOM 590 CA SER A 16 2.715 -5.966 0.210 1.00 0.00 C ATOM 591 C SER A 16 3.136 -4.527 0.443 1.00 0.00 C ATOM 592 O SER A 16 2.878 -3.653 -0.390 1.00 0.00 O ATOM 593 CB SER A 16 3.934 -6.760 -0.250 1.00 0.00 C ATOM 594 OG SER A 16 4.641 -6.067 -1.264 1.00 0.00 O ATOM 0 H SER A 16 1.988 -6.179 -1.739 1.00 0.00 H new ATOM 0 HA SER A 16 2.328 -6.401 1.131 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.594 -6.943 0.598 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.618 -7.734 -0.623 1.00 0.00 H new ATOM 0 HG SER A 16 4.130 -6.099 -2.099 1.00 0.00 H new ATOM 600 N MET A 17 3.830 -4.291 1.545 1.00 0.00 N ATOM 601 CA MET A 17 4.332 -2.965 1.835 1.00 0.00 C ATOM 602 C MET A 17 5.392 -2.615 0.791 1.00 0.00 C ATOM 603 O MET A 17 5.651 -1.446 0.513 1.00 0.00 O ATOM 604 CB MET A 17 4.904 -2.883 3.260 1.00 0.00 C ATOM 605 CG MET A 17 6.173 -3.693 3.493 1.00 0.00 C ATOM 606 SD MET A 17 5.915 -5.474 3.345 1.00 0.00 S ATOM 607 CE MET A 17 7.564 -6.081 3.694 1.00 0.00 C ATOM 0 H MET A 17 4.055 -4.997 2.246 1.00 0.00 H new ATOM 0 HA MET A 17 3.515 -2.245 1.786 1.00 0.00 H new ATOM 0 HB2 MET A 17 5.110 -1.838 3.493 1.00 0.00 H new ATOM 0 HB3 MET A 17 4.141 -3.221 3.961 1.00 0.00 H new ATOM 0 HG2 MET A 17 6.932 -3.381 2.776 1.00 0.00 H new ATOM 0 HG3 MET A 17 6.562 -3.470 4.486 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.570 -7.170 3.641 1.00 0.00 H new ATOM 0 HE2 MET A 17 8.263 -5.678 2.961 1.00 0.00 H new ATOM 0 HE3 MET A 17 7.864 -5.765 4.693 1.00 0.00 H new ATOM 617 N THR A 18 5.968 -3.660 0.192 1.00 0.00 N ATOM 618 CA THR A 18 6.971 -3.506 -0.850 1.00 0.00 C ATOM 619 C THR A 18 6.344 -2.866 -2.088 1.00 0.00 C ATOM 620 O THR A 18 6.929 -1.976 -2.705 1.00 0.00 O ATOM 621 CB THR A 18 7.583 -4.870 -1.223 1.00 0.00 C ATOM 622 OG1 THR A 18 7.949 -5.580 -0.028 1.00 0.00 O ATOM 623 CG2 THR A 18 8.808 -4.698 -2.109 1.00 0.00 C ATOM 0 H THR A 18 5.750 -4.630 0.418 1.00 0.00 H new ATOM 0 HA THR A 18 7.764 -2.861 -0.471 1.00 0.00 H new ATOM 0 HB THR A 18 6.836 -5.439 -1.777 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.892 -6.545 -0.190 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.219 -5.677 -2.356 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.524 -4.181 -3.026 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.560 -4.112 -1.580 1.00 0.00 H new ATOM 631 N ASP A 19 5.136 -3.310 -2.425 1.00 0.00 N ATOM 632 CA ASP A 19 4.407 -2.769 -3.570 1.00 0.00 C ATOM 633 C ASP A 19 4.133 -1.288 -3.358 1.00 0.00 C ATOM 634 O ASP A 19 4.300 -0.466 -4.258 1.00 0.00 O ATOM 635 CB ASP A 19 3.064 -3.487 -3.763 1.00 0.00 C ATOM 636 CG ASP A 19 3.188 -4.889 -4.322 1.00 0.00 C ATOM 637 OD1 ASP A 19 3.602 -5.805 -3.583 1.00 0.00 O ATOM 638 OD2 ASP A 19 2.848 -5.082 -5.505 1.00 0.00 O ATOM 0 H ASP A 19 4.640 -4.045 -1.921 1.00 0.00 H new ATOM 0 HA ASP A 19 5.025 -2.920 -4.455 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.548 -3.534 -2.804 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.440 -2.894 -4.432 1.00 0.00 H new ATOM 643 N LEU A 20 3.697 -0.969 -2.148 1.00 0.00 N ATOM 644 CA LEU A 20 3.366 0.400 -1.770 1.00 0.00 C ATOM 645 C LEU A 20 4.595 1.308 -1.732 1.00 0.00 C ATOM 646 O LEU A 20 4.470 2.527 -1.841 1.00 0.00 O ATOM 647 CB LEU A 20 2.669 0.415 -0.408 1.00 0.00 C ATOM 648 CG LEU A 20 1.164 0.117 -0.426 1.00 0.00 C ATOM 649 CD1 LEU A 20 0.876 -1.286 -0.934 1.00 0.00 C ATOM 650 CD2 LEU A 20 0.581 0.300 0.963 1.00 0.00 C ATOM 0 H LEU A 20 3.562 -1.650 -1.400 1.00 0.00 H new ATOM 0 HA LEU A 20 2.695 0.791 -2.535 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.157 -0.315 0.237 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.821 1.394 0.046 1.00 0.00 H new ATOM 0 HG LEU A 20 0.693 0.821 -1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.200 -1.460 -0.932 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.259 -1.391 -1.949 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.362 -2.015 -0.286 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.488 0.086 0.940 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.073 -0.382 1.657 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.739 1.327 1.291 1.00 0.00 H new ATOM 662 N SER A 21 5.775 0.717 -1.564 1.00 0.00 N ATOM 663 CA SER A 21 7.021 1.482 -1.497 1.00 0.00 C ATOM 664 C SER A 21 7.212 2.358 -2.738 1.00 0.00 C ATOM 665 O SER A 21 7.686 3.487 -2.642 1.00 0.00 O ATOM 666 CB SER A 21 8.215 0.537 -1.353 1.00 0.00 C ATOM 667 OG SER A 21 8.034 -0.362 -0.272 1.00 0.00 O ATOM 0 H SER A 21 5.897 -0.291 -1.471 1.00 0.00 H new ATOM 0 HA SER A 21 6.959 2.133 -0.625 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.350 -0.025 -2.277 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.124 1.118 -1.197 1.00 0.00 H new ATOM 0 HG SER A 21 7.098 -0.649 -0.239 1.00 0.00 H new ATOM 673 N ALA A 22 6.849 1.818 -3.897 1.00 0.00 N ATOM 674 CA ALA A 22 6.990 2.528 -5.166 1.00 0.00 C ATOM 675 C ALA A 22 6.142 3.800 -5.225 1.00 0.00 C ATOM 676 O ALA A 22 6.479 4.742 -5.940 1.00 0.00 O ATOM 677 CB ALA A 22 6.631 1.605 -6.319 1.00 0.00 C ATOM 0 H ALA A 22 6.451 0.883 -3.985 1.00 0.00 H new ATOM 0 HA ALA A 22 8.032 2.836 -5.250 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.739 2.142 -7.262 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.297 0.742 -6.315 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.600 1.269 -6.209 1.00 0.00 H new ATOM 683 N LEU A 23 5.034 3.815 -4.495 1.00 0.00 N ATOM 684 CA LEU A 23 4.136 4.967 -4.492 1.00 0.00 C ATOM 685 C LEU A 23 4.758 6.180 -3.801 1.00 0.00 C ATOM 686 O LEU A 23 4.581 7.312 -4.250 1.00 0.00 O ATOM 687 CB LEU A 23 2.810 4.604 -3.824 1.00 0.00 C ATOM 688 CG LEU A 23 2.011 3.502 -4.523 1.00 0.00 C ATOM 689 CD1 LEU A 23 0.755 3.185 -3.737 1.00 0.00 C ATOM 690 CD2 LEU A 23 1.657 3.910 -5.945 1.00 0.00 C ATOM 0 H LEU A 23 4.734 3.045 -3.898 1.00 0.00 H new ATOM 0 HA LEU A 23 3.955 5.240 -5.532 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.011 4.291 -2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.192 5.500 -3.768 1.00 0.00 H new ATOM 0 HG LEU A 23 2.631 2.607 -4.570 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.196 2.399 -4.246 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.027 2.847 -2.737 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.137 4.080 -3.662 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.089 3.111 -6.422 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.056 4.819 -5.924 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.571 4.092 -6.510 1.00 0.00 H new ATOM 702 N CYS A 24 5.482 5.948 -2.713 1.00 0.00 N ATOM 703 CA CYS A 24 6.117 7.041 -1.982 1.00 0.00 C ATOM 704 C CYS A 24 7.430 7.439 -2.653 1.00 0.00 C ATOM 705 O CYS A 24 8.513 7.134 -2.160 1.00 0.00 O ATOM 706 CB CYS A 24 6.361 6.649 -0.522 1.00 0.00 C ATOM 707 SG CYS A 24 6.859 8.036 0.554 1.00 0.00 S ATOM 0 H CYS A 24 5.644 5.021 -2.319 1.00 0.00 H new ATOM 0 HA CYS A 24 5.444 7.898 -1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.451 6.202 -0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.135 5.882 -0.488 1.00 0.00 H new HETATM 712 N NH2 A 25 7.331 8.116 -3.789 1.00 0.00 N TER 715 NH2 A 25