USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=10 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 16 SER OG : rot -130:sc= -0.0681 USER MOD Set 1.2: A 18 THR OG1 : rot 180:sc= 0.00941 USER MOD Single : A 7 GLN : amide:sc= -0.217 K(o=-0.22,f=-3!) USER MOD Single : A 8 THR OG1 : rot 85:sc= 1.33 USER MOD Single : A 12 THR OG1 : rot 79:sc= 0.366 USER MOD Single : A 17 MET CE :methyl 157:sc= -0.198 (180deg=-0.81) USER MOD Single : A 21 SER OG : rot 89:sc= -0.0952 USER MOD Single : B 1 ARG N :NH3+ -122:sc= -0.348 (180deg=-2.32) USER MOD Single : B 5 TYR OH : rot 64:sc= -1.2! USER MOD Single : B 21 THR OG1 : rot 77:sc= 1.03 USER MOD Single : B 25 SER OG : rot 180:sc= -0.0332 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 1.609 -4.948 -8.071 1.00 0.00 N ATOM 2 CA ARG B 1 2.118 -5.909 -7.075 1.00 0.00 C ATOM 3 C ARG B 1 3.442 -6.491 -7.546 1.00 0.00 C ATOM 4 O ARG B 1 3.538 -6.992 -8.664 1.00 0.00 O ATOM 5 CB ARG B 1 1.076 -7.020 -6.896 1.00 0.00 C ATOM 6 CG ARG B 1 1.486 -8.076 -5.885 1.00 0.00 C ATOM 7 CD ARG B 1 0.468 -9.200 -5.785 1.00 0.00 C ATOM 8 NE ARG B 1 -0.832 -8.740 -5.296 1.00 0.00 N ATOM 9 CZ ARG B 1 -1.840 -9.558 -4.981 1.00 0.00 C ATOM 10 NH1 ARG B 1 -1.678 -10.875 -5.031 1.00 0.00 N ATOM 11 NH2 ARG B 1 -2.999 -9.062 -4.584 1.00 0.00 N ATOM 0 H1 ARG B 1 1.480 -4.019 -7.622 1.00 0.00 H new ATOM 0 H2 ARG B 1 2.290 -4.864 -8.852 1.00 0.00 H new ATOM 0 H3 ARG B 1 0.697 -5.283 -8.442 1.00 0.00 H new ATOM 0 HA ARG B 1 2.287 -5.409 -6.121 1.00 0.00 H new ATOM 0 HB2 ARG B 1 0.132 -6.575 -6.582 1.00 0.00 H new ATOM 0 HB3 ARG B 1 0.898 -7.499 -7.859 1.00 0.00 H new ATOM 0 HG2 ARG B 1 2.455 -8.489 -6.166 1.00 0.00 H new ATOM 0 HG3 ARG B 1 1.609 -7.612 -4.907 1.00 0.00 H new ATOM 0 HD2 ARG B 1 0.342 -9.659 -6.766 1.00 0.00 H new ATOM 0 HD3 ARG B 1 0.850 -9.973 -5.118 1.00 0.00 H new ATOM 0 HE ARG B 1 -0.977 -7.736 -5.189 1.00 0.00 H new ATOM 0 HH11 ARG B 1 -0.779 -11.268 -5.311 1.00 0.00 H new ATOM 0 HH12 ARG B 1 -2.452 -11.494 -4.789 1.00 0.00 H new ATOM 0 HH21 ARG B 1 -3.126 -8.052 -4.517 1.00 0.00 H new ATOM 0 HH22 ARG B 1 -3.767 -9.689 -4.344 1.00 0.00 H new ATOM 27 N ALA B 2 4.459 -6.422 -6.698 1.00 0.00 N ATOM 28 CA ALA B 2 5.771 -6.951 -7.036 1.00 0.00 C ATOM 29 C ALA B 2 6.005 -8.264 -6.305 1.00 0.00 C ATOM 30 O ALA B 2 6.360 -9.274 -6.908 1.00 0.00 O ATOM 31 CB ALA B 2 6.859 -5.941 -6.693 1.00 0.00 C ATOM 0 H ALA B 2 4.399 -6.004 -5.770 1.00 0.00 H new ATOM 0 HA ALA B 2 5.810 -7.138 -8.109 1.00 0.00 H new ATOM 0 HB1 ALA B 2 7.834 -6.354 -6.953 1.00 0.00 H new ATOM 0 HB2 ALA B 2 6.693 -5.022 -7.255 1.00 0.00 H new ATOM 0 HB3 ALA B 2 6.830 -5.723 -5.625 1.00 0.00 H new ATOM 37 N ALA B 3 5.776 -8.242 -5.001 1.00 0.00 N ATOM 38 CA ALA B 3 5.932 -9.432 -4.180 1.00 0.00 C ATOM 39 C ALA B 3 4.598 -10.168 -4.095 1.00 0.00 C ATOM 40 O ALA B 3 3.547 -9.543 -4.220 1.00 0.00 O ATOM 41 CB ALA B 3 6.450 -9.068 -2.797 1.00 0.00 C ATOM 0 H ALA B 3 5.481 -7.411 -4.488 1.00 0.00 H new ATOM 0 HA ALA B 3 6.668 -10.092 -4.639 1.00 0.00 H new ATOM 0 HB1 ALA B 3 6.559 -9.973 -2.200 1.00 0.00 H new ATOM 0 HB2 ALA B 3 7.418 -8.575 -2.889 1.00 0.00 H new ATOM 0 HB3 ALA B 3 5.745 -8.395 -2.310 1.00 0.00 H new ATOM 47 N PRO B 4 4.623 -11.506 -3.907 1.00 0.00 N ATOM 48 CA PRO B 4 3.423 -12.346 -3.834 1.00 0.00 C ATOM 49 C PRO B 4 2.224 -11.707 -3.160 1.00 0.00 C ATOM 50 O PRO B 4 1.171 -11.542 -3.782 1.00 0.00 O ATOM 51 CB PRO B 4 3.909 -13.502 -2.979 1.00 0.00 C ATOM 52 CG PRO B 4 5.311 -13.708 -3.430 1.00 0.00 C ATOM 53 CD PRO B 4 5.844 -12.332 -3.779 1.00 0.00 C ATOM 0 HA PRO B 4 3.060 -12.588 -4.833 1.00 0.00 H new ATOM 0 HB2 PRO B 4 3.861 -13.262 -1.917 1.00 0.00 H new ATOM 0 HB3 PRO B 4 3.304 -14.395 -3.132 1.00 0.00 H new ATOM 0 HG2 PRO B 4 5.909 -14.171 -2.645 1.00 0.00 H new ATOM 0 HG3 PRO B 4 5.350 -14.372 -4.294 1.00 0.00 H new ATOM 0 HD2 PRO B 4 6.506 -11.950 -3.002 1.00 0.00 H new ATOM 0 HD3 PRO B 4 6.416 -12.347 -4.707 1.00 0.00 H new ATOM 61 N TYR B 5 2.375 -11.378 -1.885 1.00 0.00 N ATOM 62 CA TYR B 5 1.289 -10.798 -1.124 1.00 0.00 C ATOM 63 C TYR B 5 1.757 -10.412 0.275 1.00 0.00 C ATOM 64 O TYR B 5 2.657 -11.041 0.829 1.00 0.00 O ATOM 65 CB TYR B 5 0.147 -11.815 -1.038 1.00 0.00 C ATOM 66 CG TYR B 5 -1.093 -11.291 -0.378 1.00 0.00 C ATOM 67 CD1 TYR B 5 -1.464 -9.966 -0.517 1.00 0.00 C ATOM 68 CD2 TYR B 5 -1.890 -12.124 0.388 1.00 0.00 C ATOM 69 CE1 TYR B 5 -2.594 -9.480 0.087 1.00 0.00 C ATOM 70 CE2 TYR B 5 -3.025 -11.649 0.997 1.00 0.00 C ATOM 71 CZ TYR B 5 -3.378 -10.323 0.846 1.00 0.00 C ATOM 72 OH TYR B 5 -4.518 -9.840 1.444 1.00 0.00 O ATOM 0 H TYR B 5 3.240 -11.505 -1.360 1.00 0.00 H new ATOM 0 HA TYR B 5 0.942 -9.893 -1.623 1.00 0.00 H new ATOM 0 HB2 TYR B 5 -0.104 -12.149 -2.045 1.00 0.00 H new ATOM 0 HB3 TYR B 5 0.495 -12.690 -0.489 1.00 0.00 H new ATOM 0 HD1 TYR B 5 -0.853 -9.303 -1.112 1.00 0.00 H new ATOM 0 HD2 TYR B 5 -1.615 -13.162 0.508 1.00 0.00 H new ATOM 0 HE1 TYR B 5 -2.869 -8.442 -0.031 1.00 0.00 H new ATOM 0 HE2 TYR B 5 -3.639 -12.310 1.591 1.00 0.00 H new ATOM 0 HH TYR B 5 -5.158 -9.564 0.754 1.00 0.00 H new ATOM 82 N GLY B 6 1.140 -9.379 0.835 1.00 0.00 N ATOM 83 CA GLY B 6 1.490 -8.927 2.161 1.00 0.00 C ATOM 84 C GLY B 6 0.270 -8.741 3.045 1.00 0.00 C ATOM 85 O GLY B 6 0.170 -9.361 4.101 1.00 0.00 O ATOM 0 H GLY B 6 0.397 -8.844 0.386 1.00 0.00 H new ATOM 0 HA2 GLY B 6 2.164 -9.648 2.623 1.00 0.00 H new ATOM 0 HA3 GLY B 6 2.032 -7.984 2.090 1.00 0.00 H new ATOM 89 N VAL B 7 -0.660 -7.881 2.622 1.00 0.00 N ATOM 90 CA VAL B 7 -1.868 -7.620 3.407 1.00 0.00 C ATOM 91 C VAL B 7 -2.849 -6.714 2.646 1.00 0.00 C ATOM 92 O VAL B 7 -2.450 -5.964 1.751 1.00 0.00 O ATOM 93 CB VAL B 7 -1.496 -6.973 4.769 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.881 -5.595 4.574 1.00 0.00 C ATOM 95 CG2 VAL B 7 -2.700 -6.905 5.702 1.00 0.00 C ATOM 0 H VAL B 7 -0.601 -7.358 1.748 1.00 0.00 H new ATOM 0 HA VAL B 7 -2.360 -8.576 3.585 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.748 -7.611 5.239 1.00 0.00 H new ATOM 0 HG11 VAL B 7 -0.631 -5.167 5.545 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.024 -5.682 3.972 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.594 -4.947 4.065 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -2.404 -6.447 6.646 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -3.486 -6.307 5.239 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -3.073 -7.912 5.889 1.00 0.00 H new ATOM 105 N ARG B 8 -4.129 -6.785 3.021 1.00 0.00 N ATOM 106 CA ARG B 8 -5.167 -5.953 2.413 1.00 0.00 C ATOM 107 C ARG B 8 -5.176 -4.595 3.094 1.00 0.00 C ATOM 108 O ARG B 8 -5.196 -4.520 4.321 1.00 0.00 O ATOM 109 CB ARG B 8 -6.553 -6.594 2.550 1.00 0.00 C ATOM 110 CG ARG B 8 -6.855 -7.657 1.513 1.00 0.00 C ATOM 111 CD ARG B 8 -8.267 -8.208 1.667 1.00 0.00 C ATOM 112 NE ARG B 8 -8.698 -8.973 0.492 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.202 -10.162 0.129 1.00 0.00 C ATOM 114 NH1 ARG B 8 -7.307 -10.788 0.887 1.00 0.00 N ATOM 115 NH2 ARG B 8 -8.614 -10.725 -1.001 1.00 0.00 N ATOM 0 H ARG B 8 -4.471 -7.414 3.747 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.944 -5.849 1.351 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.639 -7.037 3.542 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.310 -5.812 2.483 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.735 -7.236 0.515 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -6.135 -8.470 1.605 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.311 -8.846 2.549 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -8.960 -7.384 1.835 1.00 0.00 H new ATOM 0 HE ARG B 8 -9.430 -8.569 -0.092 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -6.990 -10.363 1.758 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -6.938 -11.694 0.598 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.303 -10.251 -1.585 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -8.241 -11.631 -1.285 1.00 0.00 H new ATOM 129 N LEU B 9 -5.160 -3.531 2.310 1.00 0.00 N ATOM 130 CA LEU B 9 -5.156 -2.183 2.861 1.00 0.00 C ATOM 131 C LEU B 9 -6.121 -1.293 2.087 1.00 0.00 C ATOM 132 O LEU B 9 -6.177 -1.350 0.860 1.00 0.00 O ATOM 133 CB LEU B 9 -3.739 -1.603 2.805 1.00 0.00 C ATOM 134 CG LEU B 9 -2.651 -2.464 3.453 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.275 -1.902 3.151 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.860 -2.564 4.957 1.00 0.00 C ATOM 0 H LEU B 9 -5.150 -3.572 1.291 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.481 -2.225 3.900 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.474 -1.437 1.761 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.744 -0.628 3.291 1.00 0.00 H new ATOM 0 HG LEU B 9 -2.720 -3.466 3.030 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.516 -2.528 3.620 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.117 -1.886 2.073 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.202 -0.888 3.543 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -2.074 -3.181 5.393 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.825 -1.567 5.396 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -3.831 -3.016 5.160 1.00 0.00 H new ATOM 148 N CYS B 10 -6.891 -0.483 2.806 1.00 0.00 N ATOM 149 CA CYS B 10 -7.865 0.397 2.172 1.00 0.00 C ATOM 150 C CYS B 10 -7.889 1.776 2.831 1.00 0.00 C ATOM 151 O CYS B 10 -7.317 1.979 3.905 1.00 0.00 O ATOM 152 CB CYS B 10 -9.266 -0.224 2.248 1.00 0.00 C ATOM 153 SG CYS B 10 -9.410 -1.877 1.493 1.00 0.00 S ATOM 0 H CYS B 10 -6.860 -0.418 3.823 1.00 0.00 H new ATOM 0 HA CYS B 10 -7.568 0.518 1.130 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.562 -0.291 3.295 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -9.973 0.446 1.759 1.00 0.00 H new ATOM 158 N GLY B 11 -8.567 2.711 2.170 1.00 0.00 N ATOM 159 CA GLY B 11 -8.699 4.069 2.673 1.00 0.00 C ATOM 160 C GLY B 11 -7.382 4.727 3.033 1.00 0.00 C ATOM 161 O GLY B 11 -6.348 4.473 2.406 1.00 0.00 O ATOM 0 H GLY B 11 -9.035 2.548 1.279 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -9.202 4.676 1.921 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.340 4.058 3.555 1.00 0.00 H new ATOM 165 N ARG B 12 -7.422 5.572 4.057 1.00 0.00 N ATOM 166 CA ARG B 12 -6.234 6.274 4.512 1.00 0.00 C ATOM 167 C ARG B 12 -5.264 5.322 5.199 1.00 0.00 C ATOM 168 O ARG B 12 -4.101 5.665 5.408 1.00 0.00 O ATOM 169 CB ARG B 12 -6.576 7.471 5.422 1.00 0.00 C ATOM 170 CG ARG B 12 -7.417 7.152 6.656 1.00 0.00 C ATOM 171 CD ARG B 12 -8.901 7.064 6.331 1.00 0.00 C ATOM 172 NE ARG B 12 -9.375 5.685 6.344 1.00 0.00 N ATOM 173 CZ ARG B 12 -10.579 5.285 5.949 1.00 0.00 C ATOM 174 NH1 ARG B 12 -11.474 6.169 5.510 1.00 0.00 N ATOM 175 NH2 ARG B 12 -10.884 3.997 5.998 1.00 0.00 N ATOM 0 H ARG B 12 -8.267 5.786 4.587 1.00 0.00 H new ATOM 0 HA ARG B 12 -5.744 6.678 3.626 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -5.644 7.931 5.750 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -7.106 8.215 4.827 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -7.084 6.208 7.087 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -7.257 7.921 7.412 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -9.467 7.650 7.055 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -9.086 7.503 5.351 1.00 0.00 H new ATOM 0 HE ARG B 12 -8.731 4.971 6.683 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -11.237 7.160 5.475 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -12.396 5.854 5.208 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -10.197 3.323 6.337 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -11.805 3.679 5.697 1.00 0.00 H new ATOM 189 N GLU B 13 -5.729 4.112 5.512 1.00 0.00 N ATOM 190 CA GLU B 13 -4.874 3.113 6.133 1.00 0.00 C ATOM 191 C GLU B 13 -3.837 2.686 5.114 1.00 0.00 C ATOM 192 O GLU B 13 -2.642 2.626 5.401 1.00 0.00 O ATOM 193 CB GLU B 13 -5.679 1.892 6.587 1.00 0.00 C ATOM 194 CG GLU B 13 -6.662 2.164 7.718 1.00 0.00 C ATOM 195 CD GLU B 13 -7.788 3.093 7.316 1.00 0.00 C ATOM 196 OE1 GLU B 13 -8.600 2.719 6.442 1.00 0.00 O ATOM 197 OE2 GLU B 13 -7.853 4.214 7.845 1.00 0.00 O ATOM 0 H GLU B 13 -6.688 3.806 5.345 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.402 3.544 7.016 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.229 1.498 5.732 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -4.985 1.114 6.906 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -7.083 1.219 8.060 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.125 2.598 8.562 1.00 0.00 H new ATOM 204 N PHE B 14 -4.319 2.429 3.902 1.00 0.00 N ATOM 205 CA PHE B 14 -3.463 2.044 2.798 1.00 0.00 C ATOM 206 C PHE B 14 -2.480 3.163 2.507 1.00 0.00 C ATOM 207 O PHE B 14 -1.278 2.932 2.386 1.00 0.00 O ATOM 208 CB PHE B 14 -4.302 1.751 1.551 1.00 0.00 C ATOM 209 CG PHE B 14 -3.483 1.475 0.322 1.00 0.00 C ATOM 210 CD1 PHE B 14 -2.542 0.461 0.308 1.00 0.00 C ATOM 211 CD2 PHE B 14 -3.652 2.241 -0.818 1.00 0.00 C ATOM 212 CE1 PHE B 14 -1.785 0.216 -0.821 1.00 0.00 C ATOM 213 CE2 PHE B 14 -2.901 2.000 -1.950 1.00 0.00 C ATOM 214 CZ PHE B 14 -1.965 0.986 -1.951 1.00 0.00 C ATOM 0 H PHE B 14 -5.309 2.483 3.664 1.00 0.00 H new ATOM 0 HA PHE B 14 -2.917 1.141 3.070 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -4.944 0.892 1.749 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -4.957 2.600 1.357 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.398 -0.146 1.190 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.381 3.038 -0.822 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.053 -0.578 -0.819 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -3.045 2.604 -2.834 1.00 0.00 H new ATOM 0 HZ PHE B 14 -1.374 0.796 -2.835 1.00 0.00 H new ATOM 224 N ILE B 15 -3.004 4.380 2.413 1.00 0.00 N ATOM 225 CA ILE B 15 -2.175 5.548 2.148 1.00 0.00 C ATOM 226 C ILE B 15 -1.100 5.707 3.223 1.00 0.00 C ATOM 227 O ILE B 15 0.068 5.906 2.907 1.00 0.00 O ATOM 228 CB ILE B 15 -3.021 6.849 2.041 1.00 0.00 C ATOM 229 CG1 ILE B 15 -3.621 6.998 0.636 1.00 0.00 C ATOM 230 CG2 ILE B 15 -2.191 8.083 2.380 1.00 0.00 C ATOM 231 CD1 ILE B 15 -4.660 5.957 0.288 1.00 0.00 C ATOM 0 H ILE B 15 -3.998 4.582 2.516 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.692 5.385 1.185 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.831 6.768 2.766 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -4.072 7.987 0.549 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.816 6.949 -0.097 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.813 8.974 2.295 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -1.814 7.999 3.399 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -1.352 8.159 1.688 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -5.031 6.136 -0.721 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -4.212 4.965 0.339 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -5.487 6.018 0.995 1.00 0.00 H new ATOM 243 N ARG B 16 -1.489 5.603 4.490 1.00 0.00 N ATOM 244 CA ARG B 16 -0.530 5.740 5.583 1.00 0.00 C ATOM 245 C ARG B 16 0.510 4.629 5.522 1.00 0.00 C ATOM 246 O ARG B 16 1.692 4.862 5.765 1.00 0.00 O ATOM 247 CB ARG B 16 -1.237 5.709 6.937 1.00 0.00 C ATOM 248 CG ARG B 16 -0.447 6.374 8.060 1.00 0.00 C ATOM 249 CD ARG B 16 -0.819 7.846 8.221 1.00 0.00 C ATOM 250 NE ARG B 16 -0.362 8.691 7.110 1.00 0.00 N ATOM 251 CZ ARG B 16 0.862 9.233 7.019 1.00 0.00 C ATOM 252 NH1 ARG B 16 1.779 8.999 7.952 1.00 0.00 N ATOM 253 NH2 ARG B 16 1.166 10.018 5.997 1.00 0.00 N ATOM 0 H ARG B 16 -2.450 5.426 4.784 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.032 6.703 5.471 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.204 6.204 6.843 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -1.435 4.672 7.209 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -0.633 5.848 8.996 1.00 0.00 H new ATOM 0 HG3 ARG B 16 0.620 6.289 7.853 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -1.902 7.931 8.310 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -0.392 8.221 9.151 1.00 0.00 H new ATOM 0 HE ARG B 16 -1.021 8.879 6.355 1.00 0.00 H new ATOM 0 HH11 ARG B 16 1.556 8.402 8.748 1.00 0.00 H new ATOM 0 HH12 ARG B 16 2.706 9.417 7.872 1.00 0.00 H new ATOM 0 HH21 ARG B 16 0.469 10.211 5.278 1.00 0.00 H new ATOM 0 HH22 ARG B 16 2.097 10.429 5.929 1.00 0.00 H new ATOM 267 N ALA B 17 0.063 3.424 5.189 1.00 0.00 N ATOM 268 CA ALA B 17 0.954 2.273 5.080 1.00 0.00 C ATOM 269 C ALA B 17 1.996 2.497 3.988 1.00 0.00 C ATOM 270 O ALA B 17 3.142 2.065 4.116 1.00 0.00 O ATOM 271 CB ALA B 17 0.157 1.005 4.820 1.00 0.00 C ATOM 0 H ALA B 17 -0.916 3.217 4.989 1.00 0.00 H new ATOM 0 HA ALA B 17 1.481 2.155 6.027 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.838 0.157 4.742 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.538 0.837 5.642 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.400 1.110 3.889 1.00 0.00 H new ATOM 277 N VAL B 18 1.603 3.208 2.931 1.00 0.00 N ATOM 278 CA VAL B 18 2.514 3.529 1.839 1.00 0.00 C ATOM 279 C VAL B 18 3.627 4.396 2.390 1.00 0.00 C ATOM 280 O VAL B 18 4.809 4.196 2.103 1.00 0.00 O ATOM 281 CB VAL B 18 1.792 4.288 0.696 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.788 4.805 -0.331 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.753 3.403 0.028 1.00 0.00 C ATOM 0 H VAL B 18 0.658 3.572 2.810 1.00 0.00 H new ATOM 0 HA VAL B 18 2.906 2.600 1.425 1.00 0.00 H new ATOM 0 HB VAL B 18 1.281 5.144 1.137 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.255 5.333 -1.121 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.488 5.486 0.152 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.336 3.966 -0.761 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.261 3.959 -0.770 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.240 2.522 -0.390 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.012 3.093 0.764 1.00 0.00 H new ATOM 293 N ILE B 19 3.222 5.342 3.219 1.00 0.00 N ATOM 294 CA ILE B 19 4.143 6.249 3.876 1.00 0.00 C ATOM 295 C ILE B 19 5.039 5.464 4.834 1.00 0.00 C ATOM 296 O ILE B 19 6.258 5.642 4.852 1.00 0.00 O ATOM 297 CB ILE B 19 3.383 7.351 4.653 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.945 8.494 3.730 1.00 0.00 C ATOM 299 CG2 ILE B 19 4.244 7.902 5.771 1.00 0.00 C ATOM 300 CD1 ILE B 19 1.978 8.098 2.639 1.00 0.00 C ATOM 0 H ILE B 19 2.243 5.502 3.455 1.00 0.00 H new ATOM 0 HA ILE B 19 4.753 6.732 3.113 1.00 0.00 H new ATOM 0 HB ILE B 19 2.489 6.892 5.076 1.00 0.00 H new ATOM 0 HG12 ILE B 19 2.486 9.275 4.336 1.00 0.00 H new ATOM 0 HG13 ILE B 19 3.832 8.929 3.269 1.00 0.00 H new ATOM 0 HG21 ILE B 19 3.694 8.676 6.307 1.00 0.00 H new ATOM 0 HG22 ILE B 19 4.504 7.098 6.460 1.00 0.00 H new ATOM 0 HG23 ILE B 19 5.155 8.329 5.352 1.00 0.00 H new ATOM 0 HD11 ILE B 19 1.728 8.973 2.039 1.00 0.00 H new ATOM 0 HD12 ILE B 19 2.437 7.342 2.003 1.00 0.00 H new ATOM 0 HD13 ILE B 19 1.070 7.693 3.087 1.00 0.00 H new ATOM 312 N PHE B 20 4.408 4.586 5.608 1.00 0.00 N ATOM 313 CA PHE B 20 5.099 3.736 6.575 1.00 0.00 C ATOM 314 C PHE B 20 6.189 2.917 5.904 1.00 0.00 C ATOM 315 O PHE B 20 7.335 2.907 6.345 1.00 0.00 O ATOM 316 CB PHE B 20 4.098 2.785 7.234 1.00 0.00 C ATOM 317 CG PHE B 20 3.506 3.294 8.514 1.00 0.00 C ATOM 318 CD1 PHE B 20 3.174 4.629 8.670 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.276 2.423 9.563 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.624 5.086 9.852 1.00 0.00 C ATOM 321 CE2 PHE B 20 2.728 2.870 10.744 1.00 0.00 C ATOM 322 CZ PHE B 20 2.401 4.204 10.892 1.00 0.00 C ATOM 0 H PHE B 20 3.398 4.443 5.583 1.00 0.00 H new ATOM 0 HA PHE B 20 5.556 4.381 7.325 1.00 0.00 H new ATOM 0 HB2 PHE B 20 3.291 2.583 6.530 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.594 1.835 7.431 1.00 0.00 H new ATOM 0 HD1 PHE B 20 3.347 5.321 7.859 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.530 1.379 9.454 1.00 0.00 H new ATOM 0 HE1 PHE B 20 2.369 6.130 9.963 1.00 0.00 H new ATOM 0 HE2 PHE B 20 2.554 2.178 11.555 1.00 0.00 H new ATOM 0 HZ PHE B 20 1.972 4.557 11.818 1.00 0.00 H new ATOM 332 N THR B 21 5.810 2.233 4.838 1.00 0.00 N ATOM 333 CA THR B 21 6.730 1.397 4.089 1.00 0.00 C ATOM 334 C THR B 21 7.821 2.238 3.429 1.00 0.00 C ATOM 335 O THR B 21 8.956 1.790 3.257 1.00 0.00 O ATOM 336 CB THR B 21 5.972 0.587 3.020 1.00 0.00 C ATOM 337 OG1 THR B 21 4.859 -0.088 3.626 1.00 0.00 O ATOM 338 CG2 THR B 21 6.890 -0.433 2.364 1.00 0.00 C ATOM 0 H THR B 21 4.859 2.242 4.469 1.00 0.00 H new ATOM 0 HA THR B 21 7.202 0.708 4.789 1.00 0.00 H new ATOM 0 HB THR B 21 5.614 1.275 2.254 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.134 0.552 3.783 1.00 0.00 H new ATOM 0 HG21 THR B 21 6.333 -0.993 1.613 1.00 0.00 H new ATOM 0 HG22 THR B 21 7.725 0.082 1.888 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.271 -1.119 3.120 1.00 0.00 H new ATOM 346 N CYS B 22 7.467 3.459 3.060 1.00 0.00 N ATOM 347 CA CYS B 22 8.399 4.373 2.419 1.00 0.00 C ATOM 348 C CYS B 22 9.467 4.842 3.406 1.00 0.00 C ATOM 349 O CYS B 22 10.642 4.940 3.060 1.00 0.00 O ATOM 350 CB CYS B 22 7.645 5.573 1.852 1.00 0.00 C ATOM 351 SG CYS B 22 8.642 6.651 0.778 1.00 0.00 S ATOM 0 H CYS B 22 6.532 3.843 3.195 1.00 0.00 H new ATOM 0 HA CYS B 22 8.895 3.844 1.605 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.786 5.212 1.287 1.00 0.00 H new ATOM 0 HB3 CYS B 22 7.256 6.166 2.680 1.00 0.00 H new ATOM 356 N GLY B 23 9.053 5.135 4.635 1.00 0.00 N ATOM 357 CA GLY B 23 9.995 5.587 5.637 1.00 0.00 C ATOM 358 C GLY B 23 9.319 6.263 6.811 1.00 0.00 C ATOM 359 O GLY B 23 9.747 6.109 7.952 1.00 0.00 O ATOM 0 H GLY B 23 8.086 5.067 4.952 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.573 4.736 5.997 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.700 6.281 5.180 1.00 0.00 H new ATOM 363 N GLY B 24 8.263 7.021 6.532 1.00 0.00 N ATOM 364 CA GLY B 24 7.552 7.718 7.589 1.00 0.00 C ATOM 365 C GLY B 24 8.362 8.872 8.147 1.00 0.00 C ATOM 366 O GLY B 24 8.640 8.929 9.343 1.00 0.00 O ATOM 0 H GLY B 24 7.887 7.165 5.595 1.00 0.00 H new ATOM 0 HA2 GLY B 24 6.604 8.093 7.203 1.00 0.00 H new ATOM 0 HA3 GLY B 24 7.316 7.018 8.391 1.00 0.00 H new ATOM 370 N SER B 25 8.754 9.788 7.272 1.00 0.00 N ATOM 371 CA SER B 25 9.547 10.945 7.674 1.00 0.00 C ATOM 372 C SER B 25 9.259 12.135 6.765 1.00 0.00 C ATOM 373 O SER B 25 9.025 13.246 7.234 1.00 0.00 O ATOM 374 CB SER B 25 11.038 10.605 7.622 1.00 0.00 C ATOM 375 OG SER B 25 11.333 9.460 8.406 1.00 0.00 O ATOM 0 H SER B 25 8.536 9.753 6.276 1.00 0.00 H new ATOM 0 HA SER B 25 9.274 11.210 8.695 1.00 0.00 H new ATOM 0 HB2 SER B 25 11.337 10.428 6.589 1.00 0.00 H new ATOM 0 HB3 SER B 25 11.620 11.454 7.981 1.00 0.00 H new ATOM 0 HG SER B 25 12.292 9.265 8.353 1.00 0.00 H new ATOM 381 N ARG B 26 9.273 11.890 5.456 1.00 0.00 N ATOM 382 CA ARG B 26 9.002 12.937 4.474 1.00 0.00 C ATOM 383 C ARG B 26 7.526 13.315 4.519 1.00 0.00 C ATOM 384 O ARG B 26 7.138 14.420 4.144 1.00 0.00 O ATOM 385 CB ARG B 26 9.371 12.455 3.067 1.00 0.00 C ATOM 386 CG ARG B 26 9.300 13.545 2.006 1.00 0.00 C ATOM 387 CD ARG B 26 9.417 12.969 0.602 1.00 0.00 C ATOM 388 NE ARG B 26 8.229 12.199 0.226 1.00 0.00 N ATOM 389 CZ ARG B 26 8.110 11.512 -0.915 1.00 0.00 C ATOM 390 NH1 ARG B 26 9.117 11.467 -1.781 1.00 0.00 N ATOM 391 NH2 ARG B 26 6.983 10.867 -1.183 1.00 0.00 N ATOM 0 H ARG B 26 9.469 10.975 5.051 1.00 0.00 H new ATOM 0 HA ARG B 26 9.607 13.811 4.716 1.00 0.00 H new ATOM 0 HB2 ARG B 26 10.381 12.045 3.087 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.702 11.642 2.785 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.358 14.085 2.101 1.00 0.00 H new ATOM 0 HG3 ARG B 26 10.100 14.267 2.171 1.00 0.00 H new ATOM 0 HD2 ARG B 26 9.565 13.780 -0.112 1.00 0.00 H new ATOM 0 HD3 ARG B 26 10.297 12.329 0.545 1.00 0.00 H new ATOM 0 HE ARG B 26 7.443 12.186 0.876 1.00 0.00 H new ATOM 0 HH11 ARG B 26 9.987 11.958 -1.577 1.00 0.00 H new ATOM 0 HH12 ARG B 26 9.020 10.941 -2.650 1.00 0.00 H new ATOM 0 HH21 ARG B 26 6.209 10.895 -0.519 1.00 0.00 H new ATOM 0 HH22 ARG B 26 6.890 10.342 -2.053 1.00 0.00 H new ATOM 405 N TRP B 27 6.726 12.367 4.977 1.00 0.00 N ATOM 406 CA TRP B 27 5.290 12.520 5.098 1.00 0.00 C ATOM 407 C TRP B 27 4.752 11.320 5.859 1.00 0.00 C ATOM 408 O TRP B 27 3.515 11.185 5.999 1.00 0.00 O ATOM 409 CB TRP B 27 4.616 12.637 3.717 1.00 0.00 C ATOM 410 CG TRP B 27 4.886 11.495 2.766 1.00 0.00 C ATOM 411 CD1 TRP B 27 5.913 10.589 2.809 1.00 0.00 C ATOM 412 CD2 TRP B 27 4.092 11.141 1.628 1.00 0.00 C ATOM 413 NE1 TRP B 27 5.808 9.708 1.760 1.00 0.00 N ATOM 414 CE2 TRP B 27 4.696 10.021 1.026 1.00 0.00 C ATOM 415 CE3 TRP B 27 2.927 11.663 1.062 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.171 9.418 -0.115 1.00 0.00 C ATOM 417 CZ3 TRP B 27 2.408 11.064 -0.068 1.00 0.00 C ATOM 418 CH2 TRP B 27 3.029 9.950 -0.646 1.00 0.00 C ATOM 419 OXT TRP B 27 5.590 10.505 6.304 1.00 0.00 O ATOM 0 H TRP B 27 7.065 11.454 5.280 1.00 0.00 H new ATOM 0 HA TRP B 27 5.066 13.441 5.636 1.00 0.00 H new ATOM 0 HB2 TRP B 27 3.539 12.719 3.863 1.00 0.00 H new ATOM 0 HB3 TRP B 27 4.946 13.564 3.248 1.00 0.00 H new ATOM 0 HD1 TRP B 27 6.691 10.570 3.558 1.00 0.00 H new ATOM 0 HE1 TRP B 27 6.454 8.944 1.561 1.00 0.00 H new ATOM 0 HE3 TRP B 27 2.440 12.521 1.501 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.649 8.560 -0.564 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 1.508 11.461 -0.514 1.00 0.00 H new ATOM 0 HH2 TRP B 27 2.597 9.502 -1.529 1.00 0.00 H new TER 430 TRP B 27 HETATM 431 N PCA A 4 -5.849 1.381 -9.070 1.00 0.00 N HETATM 432 CA PCA A 4 -5.357 0.375 -10.003 1.00 0.00 C HETATM 433 CB PCA A 4 -4.315 1.140 -10.817 1.00 0.00 C HETATM 434 CG PCA A 4 -4.289 2.550 -10.270 1.00 0.00 C HETATM 435 CD PCA A 4 -5.268 2.574 -9.117 1.00 0.00 C HETATM 436 OE PCA A 4 -5.464 3.526 -8.371 1.00 0.00 O HETATM 437 C PCA A 4 -4.739 -0.809 -9.266 1.00 0.00 C HETATM 438 O PCA A 4 -5.199 -1.191 -8.198 1.00 0.00 O HETATM 0 HA PCA A 4 -6.142 -0.060 -10.621 1.00 0.00 H new HETATM 0 HB2 PCA A 4 -3.335 0.672 -10.729 1.00 0.00 H new HETATM 0 HB3 PCA A 4 -4.574 1.140 -11.876 1.00 0.00 H new HETATM 0 HG2 PCA A 4 -3.287 2.819 -9.936 1.00 0.00 H new HETATM 0 HG3 PCA A 4 -4.573 3.270 -11.037 1.00 0.00 H new ATOM 445 N ASP A 5 -3.683 -1.362 -9.836 1.00 0.00 N ATOM 446 CA ASP A 5 -2.961 -2.488 -9.246 1.00 0.00 C ATOM 447 C ASP A 5 -2.552 -2.190 -7.799 1.00 0.00 C ATOM 448 O ASP A 5 -2.431 -3.091 -6.974 1.00 0.00 O ATOM 449 CB ASP A 5 -1.748 -2.772 -10.118 1.00 0.00 C ATOM 450 CG ASP A 5 -0.636 -3.520 -9.407 1.00 0.00 C ATOM 451 OD1 ASP A 5 -0.830 -4.698 -9.035 1.00 0.00 O ATOM 452 OD2 ASP A 5 0.449 -2.931 -9.226 1.00 0.00 O ATOM 0 H ASP A 5 -3.296 -1.045 -10.725 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.605 -3.366 -9.209 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.065 -3.352 -10.985 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.354 -1.827 -10.493 1.00 0.00 H new ATOM 457 N LEU A 6 -2.373 -0.917 -7.489 1.00 0.00 N ATOM 458 CA LEU A 6 -2.021 -0.516 -6.139 1.00 0.00 C ATOM 459 C LEU A 6 -3.283 -0.222 -5.322 1.00 0.00 C ATOM 460 O LEU A 6 -3.851 -1.117 -4.709 1.00 0.00 O ATOM 461 CB LEU A 6 -1.088 0.698 -6.155 1.00 0.00 C ATOM 462 CG LEU A 6 0.391 0.389 -5.890 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.573 -0.196 -4.498 1.00 0.00 C ATOM 464 CD2 LEU A 6 0.945 -0.561 -6.939 1.00 0.00 C ATOM 0 H LEU A 6 -2.465 -0.147 -8.151 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.489 -1.341 -5.665 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.172 1.188 -7.125 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.433 1.411 -5.407 1.00 0.00 H new ATOM 0 HG LEU A 6 0.947 1.325 -5.951 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.628 -0.409 -4.328 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.223 0.519 -3.754 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.001 -1.118 -4.413 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.995 -0.764 -6.728 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.384 -1.495 -6.917 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.854 -0.107 -7.926 1.00 0.00 H new ATOM 476 N GLN A 7 -3.707 1.040 -5.320 1.00 0.00 N ATOM 477 CA GLN A 7 -4.887 1.490 -4.568 1.00 0.00 C ATOM 478 C GLN A 7 -6.080 0.533 -4.673 1.00 0.00 C ATOM 479 O GLN A 7 -6.681 0.155 -3.665 1.00 0.00 O ATOM 480 CB GLN A 7 -5.311 2.869 -5.076 1.00 0.00 C ATOM 481 CG GLN A 7 -6.476 3.477 -4.309 1.00 0.00 C ATOM 482 CD GLN A 7 -6.138 3.750 -2.858 1.00 0.00 C ATOM 483 OE1 GLN A 7 -5.276 4.567 -2.554 1.00 0.00 O ATOM 484 NE2 GLN A 7 -6.808 3.056 -1.951 1.00 0.00 N ATOM 0 H GLN A 7 -3.244 1.785 -5.840 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.596 1.523 -3.518 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.458 3.545 -5.018 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.583 2.790 -6.128 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.777 4.408 -4.790 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.331 2.802 -4.359 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.518 2.385 -2.244 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.614 3.192 -0.959 1.00 0.00 H new ATOM 493 N THR A 8 -6.429 0.179 -5.893 1.00 0.00 N ATOM 494 CA THR A 8 -7.564 -0.698 -6.156 1.00 0.00 C ATOM 495 C THR A 8 -7.326 -2.147 -5.709 1.00 0.00 C ATOM 496 O THR A 8 -8.075 -2.685 -4.889 1.00 0.00 O ATOM 497 CB THR A 8 -7.892 -0.676 -7.663 1.00 0.00 C ATOM 498 OG1 THR A 8 -8.334 0.633 -8.042 1.00 0.00 O ATOM 499 CG2 THR A 8 -8.943 -1.709 -8.035 1.00 0.00 C ATOM 0 H THR A 8 -5.938 0.488 -6.732 1.00 0.00 H new ATOM 0 HA THR A 8 -8.400 -0.317 -5.570 1.00 0.00 H new ATOM 0 HB THR A 8 -6.981 -0.930 -8.204 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.557 1.196 -8.241 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.142 -1.657 -9.105 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.580 -2.705 -7.782 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.862 -1.507 -7.485 1.00 0.00 H new ATOM 507 N LEU A 9 -6.312 -2.778 -6.280 1.00 0.00 N ATOM 508 CA LEU A 9 -6.004 -4.174 -5.993 1.00 0.00 C ATOM 509 C LEU A 9 -5.661 -4.422 -4.531 1.00 0.00 C ATOM 510 O LEU A 9 -6.101 -5.415 -3.955 1.00 0.00 O ATOM 511 CB LEU A 9 -4.871 -4.650 -6.896 1.00 0.00 C ATOM 512 CG LEU A 9 -4.610 -6.154 -6.899 1.00 0.00 C ATOM 513 CD1 LEU A 9 -5.822 -6.902 -7.430 1.00 0.00 C ATOM 514 CD2 LEU A 9 -3.378 -6.464 -7.733 1.00 0.00 C ATOM 0 H LEU A 9 -5.681 -2.341 -6.952 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.907 -4.749 -6.198 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.089 -4.336 -7.917 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.955 -4.142 -6.596 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.430 -6.484 -5.876 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.619 -7.973 -7.426 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.684 -6.693 -6.797 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.033 -6.577 -8.449 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.198 -7.539 -7.730 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.537 -6.125 -8.757 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.514 -5.951 -7.311 1.00 0.00 H new ATOM 526 N CYS A 10 -4.882 -3.532 -3.941 1.00 0.00 N ATOM 527 CA CYS A 10 -4.475 -3.668 -2.540 1.00 0.00 C ATOM 528 C CYS A 10 -5.676 -3.685 -1.596 1.00 0.00 C ATOM 529 O CYS A 10 -5.604 -4.246 -0.501 1.00 0.00 O ATOM 530 CB CYS A 10 -3.508 -2.556 -2.133 1.00 0.00 C ATOM 531 SG CYS A 10 -1.917 -2.580 -3.024 1.00 0.00 S ATOM 0 H CYS A 10 -4.514 -2.702 -4.406 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.964 -4.627 -2.455 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.990 -1.593 -2.300 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.313 -2.634 -1.063 1.00 0.00 H new ATOM 536 N CYS A 11 -6.772 -3.078 -2.013 1.00 0.00 N ATOM 537 CA CYS A 11 -7.968 -3.045 -1.188 1.00 0.00 C ATOM 538 C CYS A 11 -8.821 -4.293 -1.427 1.00 0.00 C ATOM 539 O CYS A 11 -9.310 -4.912 -0.483 1.00 0.00 O ATOM 540 CB CYS A 11 -8.775 -1.776 -1.475 1.00 0.00 C ATOM 541 SG CYS A 11 -10.185 -1.514 -0.351 1.00 0.00 S ATOM 0 H CYS A 11 -6.860 -2.604 -2.912 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.667 -3.034 -0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.110 -0.915 -1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.145 -1.819 -2.499 1.00 0.00 H new ATOM 546 N THR A 12 -9.000 -4.655 -2.695 1.00 0.00 N ATOM 547 CA THR A 12 -9.805 -5.816 -3.056 1.00 0.00 C ATOM 548 C THR A 12 -9.149 -7.131 -2.620 1.00 0.00 C ATOM 549 O THR A 12 -9.761 -7.935 -1.910 1.00 0.00 O ATOM 550 CB THR A 12 -10.048 -5.857 -4.573 1.00 0.00 C ATOM 551 OG1 THR A 12 -10.450 -4.560 -5.032 1.00 0.00 O ATOM 552 CG2 THR A 12 -11.120 -6.877 -4.929 1.00 0.00 C ATOM 0 H THR A 12 -8.597 -4.159 -3.490 1.00 0.00 H new ATOM 0 HA THR A 12 -10.754 -5.714 -2.530 1.00 0.00 H new ATOM 0 HB THR A 12 -9.118 -6.151 -5.060 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.663 -3.982 -5.109 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.271 -6.884 -6.008 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.804 -7.867 -4.600 1.00 0.00 H new ATOM 0 HG23 THR A 12 -12.054 -6.611 -4.434 1.00 0.00 H new ATOM 560 N ASP A 13 -7.913 -7.351 -3.048 1.00 0.00 N ATOM 561 CA ASP A 13 -7.195 -8.575 -2.701 1.00 0.00 C ATOM 562 C ASP A 13 -5.997 -8.270 -1.816 1.00 0.00 C ATOM 563 O ASP A 13 -5.652 -9.039 -0.921 1.00 0.00 O ATOM 564 CB ASP A 13 -6.740 -9.322 -3.953 1.00 0.00 C ATOM 565 CG ASP A 13 -6.035 -10.621 -3.613 1.00 0.00 C ATOM 566 OD1 ASP A 13 -6.662 -11.486 -2.963 1.00 0.00 O ATOM 567 OD2 ASP A 13 -4.851 -10.770 -3.989 1.00 0.00 O ATOM 0 H ASP A 13 -7.387 -6.702 -3.634 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.885 -9.213 -2.149 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -7.604 -9.532 -4.584 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -6.070 -8.686 -4.531 1.00 0.00 H new ATOM 572 N GLY A 14 -5.366 -7.145 -2.064 1.00 0.00 N ATOM 573 CA GLY A 14 -4.221 -6.758 -1.281 1.00 0.00 C ATOM 574 C GLY A 14 -2.968 -6.685 -2.111 1.00 0.00 C ATOM 575 O GLY A 14 -3.024 -6.694 -3.342 1.00 0.00 O ATOM 0 H GLY A 14 -5.626 -6.487 -2.798 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.408 -5.788 -0.821 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.078 -7.473 -0.471 1.00 0.00 H new ATOM 579 N CYS A 15 -1.841 -6.609 -1.436 1.00 0.00 N ATOM 580 CA CYS A 15 -0.549 -6.527 -2.089 1.00 0.00 C ATOM 581 C CYS A 15 0.533 -6.611 -1.033 1.00 0.00 C ATOM 582 O CYS A 15 0.229 -6.619 0.162 1.00 0.00 O ATOM 583 CB CYS A 15 -0.426 -5.213 -2.868 1.00 0.00 C ATOM 584 SG CYS A 15 -0.714 -3.724 -1.860 1.00 0.00 S ATOM 0 H CYS A 15 -1.793 -6.602 -0.417 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.443 -7.350 -2.795 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.570 -5.155 -3.307 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.138 -5.224 -3.693 1.00 0.00 H new ATOM 589 N SER A 16 1.781 -6.655 -1.454 1.00 0.00 N ATOM 590 CA SER A 16 2.876 -6.700 -0.514 1.00 0.00 C ATOM 591 C SER A 16 3.129 -5.293 -0.019 1.00 0.00 C ATOM 592 O SER A 16 2.896 -4.335 -0.749 1.00 0.00 O ATOM 593 CB SER A 16 4.135 -7.272 -1.161 1.00 0.00 C ATOM 594 OG SER A 16 5.250 -7.188 -0.286 1.00 0.00 O ATOM 0 H SER A 16 2.058 -6.660 -2.436 1.00 0.00 H new ATOM 0 HA SER A 16 2.616 -7.353 0.319 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.964 -8.313 -1.436 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.351 -6.730 -2.082 1.00 0.00 H new ATOM 0 HG SER A 16 6.007 -6.784 -0.759 1.00 0.00 H new ATOM 600 N MET A 17 3.589 -5.165 1.211 1.00 0.00 N ATOM 601 CA MET A 17 3.855 -3.850 1.771 1.00 0.00 C ATOM 602 C MET A 17 4.869 -3.113 0.896 1.00 0.00 C ATOM 603 O MET A 17 4.782 -1.904 0.707 1.00 0.00 O ATOM 604 CB MET A 17 4.368 -3.944 3.217 1.00 0.00 C ATOM 605 CG MET A 17 3.414 -4.649 4.172 1.00 0.00 C ATOM 606 SD MET A 17 3.336 -6.434 3.907 1.00 0.00 S ATOM 607 CE MET A 17 5.009 -6.919 4.327 1.00 0.00 C ATOM 0 H MET A 17 3.785 -5.946 1.838 1.00 0.00 H new ATOM 0 HA MET A 17 2.918 -3.293 1.790 1.00 0.00 H new ATOM 0 HB2 MET A 17 5.322 -4.471 3.219 1.00 0.00 H new ATOM 0 HB3 MET A 17 4.559 -2.938 3.589 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.726 -4.453 5.198 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.416 -4.227 4.056 1.00 0.00 H new ATOM 0 HE1 MET A 17 5.023 -7.972 4.610 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.659 -6.766 3.466 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.364 -6.315 5.162 1.00 0.00 H new ATOM 617 N THR A 18 5.818 -3.872 0.350 1.00 0.00 N ATOM 618 CA THR A 18 6.854 -3.330 -0.524 1.00 0.00 C ATOM 619 C THR A 18 6.252 -2.699 -1.786 1.00 0.00 C ATOM 620 O THR A 18 6.797 -1.743 -2.335 1.00 0.00 O ATOM 621 CB THR A 18 7.840 -4.440 -0.932 1.00 0.00 C ATOM 622 OG1 THR A 18 8.150 -5.251 0.209 1.00 0.00 O ATOM 623 CG2 THR A 18 9.122 -3.851 -1.502 1.00 0.00 C ATOM 0 H THR A 18 5.889 -4.878 0.501 1.00 0.00 H new ATOM 0 HA THR A 18 7.380 -2.555 0.033 1.00 0.00 H new ATOM 0 HB THR A 18 7.370 -5.050 -1.703 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.776 -5.958 -0.053 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.800 -4.657 -1.782 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.887 -3.252 -2.382 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.598 -3.221 -0.751 1.00 0.00 H new ATOM 631 N ASP A 19 5.124 -3.244 -2.233 1.00 0.00 N ATOM 632 CA ASP A 19 4.435 -2.748 -3.424 1.00 0.00 C ATOM 633 C ASP A 19 4.037 -1.287 -3.237 1.00 0.00 C ATOM 634 O ASP A 19 4.041 -0.496 -4.182 1.00 0.00 O ATOM 635 CB ASP A 19 3.173 -3.581 -3.703 1.00 0.00 C ATOM 636 CG ASP A 19 3.453 -5.052 -3.967 1.00 0.00 C ATOM 637 OD1 ASP A 19 4.628 -5.430 -4.154 1.00 0.00 O ATOM 638 OD2 ASP A 19 2.486 -5.841 -4.010 1.00 0.00 O ATOM 0 H ASP A 19 4.663 -4.036 -1.785 1.00 0.00 H new ATOM 0 HA ASP A 19 5.118 -2.834 -4.269 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.498 -3.497 -2.851 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.654 -3.160 -4.564 1.00 0.00 H new ATOM 643 N LEU A 20 3.680 -0.952 -2.004 1.00 0.00 N ATOM 644 CA LEU A 20 3.253 0.396 -1.638 1.00 0.00 C ATOM 645 C LEU A 20 4.347 1.436 -1.867 1.00 0.00 C ATOM 646 O LEU A 20 4.050 2.594 -2.164 1.00 0.00 O ATOM 647 CB LEU A 20 2.819 0.435 -0.170 1.00 0.00 C ATOM 648 CG LEU A 20 1.444 -0.165 0.143 1.00 0.00 C ATOM 649 CD1 LEU A 20 1.414 -1.660 -0.124 1.00 0.00 C ATOM 650 CD2 LEU A 20 1.072 0.112 1.584 1.00 0.00 C ATOM 0 H LEU A 20 3.678 -1.610 -1.224 1.00 0.00 H new ATOM 0 HA LEU A 20 2.412 0.647 -2.285 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.566 -0.092 0.423 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.824 1.473 0.162 1.00 0.00 H new ATOM 0 HG LEU A 20 0.716 0.307 -0.516 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.424 -2.051 0.109 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.640 -1.847 -1.174 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.156 -2.156 0.501 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.093 -0.318 1.796 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.816 -0.334 2.244 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.039 1.189 1.751 1.00 0.00 H new ATOM 662 N SER A 21 5.603 1.030 -1.713 1.00 0.00 N ATOM 663 CA SER A 21 6.741 1.932 -1.884 1.00 0.00 C ATOM 664 C SER A 21 6.699 2.662 -3.229 1.00 0.00 C ATOM 665 O SER A 21 7.151 3.803 -3.333 1.00 0.00 O ATOM 666 CB SER A 21 8.050 1.152 -1.750 1.00 0.00 C ATOM 667 OG SER A 21 8.095 0.451 -0.518 1.00 0.00 O ATOM 0 H SER A 21 5.862 0.074 -1.468 1.00 0.00 H new ATOM 0 HA SER A 21 6.683 2.688 -1.101 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.146 0.449 -2.577 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.895 1.837 -1.815 1.00 0.00 H new ATOM 0 HG SER A 21 7.691 -0.435 -0.631 1.00 0.00 H new ATOM 673 N ALA A 22 6.154 2.003 -4.248 1.00 0.00 N ATOM 674 CA ALA A 22 6.054 2.586 -5.584 1.00 0.00 C ATOM 675 C ALA A 22 5.215 3.866 -5.587 1.00 0.00 C ATOM 676 O ALA A 22 5.529 4.818 -6.301 1.00 0.00 O ATOM 677 CB ALA A 22 5.471 1.571 -6.555 1.00 0.00 C ATOM 0 H ALA A 22 5.773 1.060 -4.174 1.00 0.00 H new ATOM 0 HA ALA A 22 7.061 2.854 -5.904 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.401 2.016 -7.548 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.117 0.694 -6.595 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.477 1.275 -6.219 1.00 0.00 H new ATOM 683 N LEU A 23 4.149 3.880 -4.795 1.00 0.00 N ATOM 684 CA LEU A 23 3.261 5.041 -4.717 1.00 0.00 C ATOM 685 C LEU A 23 3.949 6.235 -4.060 1.00 0.00 C ATOM 686 O LEU A 23 3.638 7.384 -4.368 1.00 0.00 O ATOM 687 CB LEU A 23 1.982 4.695 -3.952 1.00 0.00 C ATOM 688 CG LEU A 23 1.022 3.745 -4.671 1.00 0.00 C ATOM 689 CD1 LEU A 23 -0.228 3.523 -3.836 1.00 0.00 C ATOM 690 CD2 LEU A 23 0.650 4.288 -6.045 1.00 0.00 C ATOM 0 H LEU A 23 3.876 3.101 -4.196 1.00 0.00 H new ATOM 0 HA LEU A 23 3.003 5.317 -5.739 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.260 4.249 -2.997 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.451 5.620 -3.729 1.00 0.00 H new ATOM 0 HG LEU A 23 1.527 2.789 -4.806 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.901 2.845 -4.361 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.049 3.088 -2.876 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.730 4.477 -3.671 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.033 3.596 -6.537 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.166 5.258 -5.934 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.551 4.399 -6.648 1.00 0.00 H new ATOM 702 N CYS A 24 4.875 5.958 -3.151 1.00 0.00 N ATOM 703 CA CYS A 24 5.602 7.015 -2.450 1.00 0.00 C ATOM 704 C CYS A 24 6.465 7.824 -3.421 1.00 0.00 C ATOM 705 O CYS A 24 6.739 9.007 -3.193 1.00 0.00 O ATOM 706 CB CYS A 24 6.483 6.428 -1.348 1.00 0.00 C ATOM 707 SG CYS A 24 7.248 7.684 -0.267 1.00 0.00 S ATOM 0 H CYS A 24 5.142 5.012 -2.880 1.00 0.00 H new ATOM 0 HA CYS A 24 4.864 7.679 -1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.883 5.754 -0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.270 5.829 -1.806 1.00 0.00 H new HETATM 712 N NH2 A 25 6.892 7.188 -4.505 1.00 0.00 N TER 715 NH2 A 25