USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=11 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 -121:sc= 1.25 USER MOD Set 1.2: A 18 THR OG1 : rot 78:sc= 1.31 USER MOD Single : A 7 GLN :FLIP amide:sc= 0 F(o=-0.87!,f=0) USER MOD Single : A 8 THR OG1 : rot 105:sc= 1.33 USER MOD Single : A 12 THR OG1 : rot 92:sc= 0.7 USER MOD Single : A 17 MET CE :methyl -154:sc= -0.21 (180deg=-0.938) USER MOD Single : A 21 SER OG : rot 93:sc= 1.1 USER MOD Single : B 1 ARG N :NH3+ -135:sc= 1.24 (180deg=-0.919) USER MOD Single : B 5 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 THR OG1 : rot 74:sc= 0.042 USER MOD Single : B 25 SER OG : rot -151:sc= 1.42 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 2.360 -3.119 -9.122 1.00 0.00 N ATOM 2 CA ARG B 1 2.527 -4.310 -8.260 1.00 0.00 C ATOM 3 C ARG B 1 3.628 -5.199 -8.813 1.00 0.00 C ATOM 4 O ARG B 1 3.853 -5.228 -10.020 1.00 0.00 O ATOM 5 CB ARG B 1 1.196 -5.061 -8.211 1.00 0.00 C ATOM 6 CG ARG B 1 1.177 -6.245 -7.260 1.00 0.00 C ATOM 7 CD ARG B 1 -0.226 -6.797 -7.126 1.00 0.00 C ATOM 8 NE ARG B 1 -0.311 -7.900 -6.174 1.00 0.00 N ATOM 9 CZ ARG B 1 -1.466 -8.437 -5.789 1.00 0.00 C ATOM 10 NH1 ARG B 1 -2.603 -7.946 -6.258 1.00 0.00 N ATOM 11 NH2 ARG B 1 -1.495 -9.453 -4.940 1.00 0.00 N ATOM 0 H1 ARG B 1 2.282 -2.269 -8.528 1.00 0.00 H new ATOM 0 H2 ARG B 1 3.183 -3.028 -9.751 1.00 0.00 H new ATOM 0 H3 ARG B 1 1.497 -3.222 -9.693 1.00 0.00 H new ATOM 0 HA ARG B 1 2.812 -4.011 -7.251 1.00 0.00 H new ATOM 0 HB2 ARG B 1 0.410 -4.364 -7.919 1.00 0.00 H new ATOM 0 HB3 ARG B 1 0.954 -5.413 -9.214 1.00 0.00 H new ATOM 0 HG2 ARG B 1 1.847 -7.023 -7.626 1.00 0.00 H new ATOM 0 HG3 ARG B 1 1.548 -5.939 -6.282 1.00 0.00 H new ATOM 0 HD2 ARG B 1 -0.897 -5.998 -6.811 1.00 0.00 H new ATOM 0 HD3 ARG B 1 -0.572 -7.138 -8.102 1.00 0.00 H new ATOM 0 HE ARG B 1 0.554 -8.276 -5.786 1.00 0.00 H new ATOM 0 HH11 ARG B 1 -2.589 -7.162 -6.910 1.00 0.00 H new ATOM 0 HH12 ARG B 1 -3.492 -8.352 -5.968 1.00 0.00 H new ATOM 0 HH21 ARG B 1 -0.624 -9.835 -4.572 1.00 0.00 H new ATOM 0 HH22 ARG B 1 -2.388 -9.854 -4.654 1.00 0.00 H new ATOM 27 N ALA B 2 4.312 -5.905 -7.929 1.00 0.00 N ATOM 28 CA ALA B 2 5.394 -6.789 -8.328 1.00 0.00 C ATOM 29 C ALA B 2 5.357 -8.073 -7.514 1.00 0.00 C ATOM 30 O ALA B 2 5.472 -9.170 -8.060 1.00 0.00 O ATOM 31 CB ALA B 2 6.736 -6.090 -8.164 1.00 0.00 C ATOM 0 H ALA B 2 4.136 -5.883 -6.925 1.00 0.00 H new ATOM 0 HA ALA B 2 5.265 -7.045 -9.380 1.00 0.00 H new ATOM 0 HB1 ALA B 2 7.537 -6.764 -8.467 1.00 0.00 H new ATOM 0 HB2 ALA B 2 6.759 -5.196 -8.787 1.00 0.00 H new ATOM 0 HB3 ALA B 2 6.874 -5.808 -7.120 1.00 0.00 H new ATOM 37 N ALA B 3 5.191 -7.934 -6.207 1.00 0.00 N ATOM 38 CA ALA B 3 5.135 -9.090 -5.328 1.00 0.00 C ATOM 39 C ALA B 3 3.723 -9.671 -5.274 1.00 0.00 C ATOM 40 O ALA B 3 2.736 -8.935 -5.172 1.00 0.00 O ATOM 41 CB ALA B 3 5.622 -8.723 -3.937 1.00 0.00 C ATOM 0 H ALA B 3 5.093 -7.036 -5.734 1.00 0.00 H new ATOM 0 HA ALA B 3 5.795 -9.857 -5.733 1.00 0.00 H new ATOM 0 HB1 ALA B 3 5.574 -9.600 -3.291 1.00 0.00 H new ATOM 0 HB2 ALA B 3 6.652 -8.370 -3.993 1.00 0.00 H new ATOM 0 HB3 ALA B 3 4.991 -7.935 -3.527 1.00 0.00 H new ATOM 47 N PRO B 4 3.610 -11.006 -5.359 1.00 0.00 N ATOM 48 CA PRO B 4 2.317 -11.699 -5.332 1.00 0.00 C ATOM 49 C PRO B 4 1.600 -11.549 -3.992 1.00 0.00 C ATOM 50 O PRO B 4 0.418 -11.210 -3.943 1.00 0.00 O ATOM 51 CB PRO B 4 2.688 -13.166 -5.570 1.00 0.00 C ATOM 52 CG PRO B 4 4.125 -13.274 -5.190 1.00 0.00 C ATOM 53 CD PRO B 4 4.738 -11.941 -5.508 1.00 0.00 C ATOM 0 HA PRO B 4 1.629 -11.292 -6.073 1.00 0.00 H new ATOM 0 HB2 PRO B 4 2.070 -13.831 -4.966 1.00 0.00 H new ATOM 0 HB3 PRO B 4 2.534 -13.447 -6.612 1.00 0.00 H new ATOM 0 HG2 PRO B 4 4.232 -13.510 -4.131 1.00 0.00 H new ATOM 0 HG3 PRO B 4 4.617 -14.072 -5.746 1.00 0.00 H new ATOM 0 HD2 PRO B 4 5.553 -11.700 -4.826 1.00 0.00 H new ATOM 0 HD3 PRO B 4 5.149 -11.918 -6.517 1.00 0.00 H new ATOM 61 N TYR B 5 2.330 -11.809 -2.916 1.00 0.00 N ATOM 62 CA TYR B 5 1.786 -11.711 -1.566 1.00 0.00 C ATOM 63 C TYR B 5 1.381 -10.275 -1.249 1.00 0.00 C ATOM 64 O TYR B 5 1.993 -9.327 -1.742 1.00 0.00 O ATOM 65 CB TYR B 5 2.808 -12.225 -0.537 1.00 0.00 C ATOM 66 CG TYR B 5 4.061 -11.378 -0.418 1.00 0.00 C ATOM 67 CD1 TYR B 5 4.098 -10.265 0.417 1.00 0.00 C ATOM 68 CD2 TYR B 5 5.210 -11.698 -1.132 1.00 0.00 C ATOM 69 CE1 TYR B 5 5.238 -9.495 0.532 1.00 0.00 C ATOM 70 CE2 TYR B 5 6.355 -10.932 -1.021 1.00 0.00 C ATOM 71 CZ TYR B 5 6.363 -9.832 -0.188 1.00 0.00 C ATOM 72 OH TYR B 5 7.499 -9.065 -0.079 1.00 0.00 O ATOM 0 H TYR B 5 3.309 -12.092 -2.952 1.00 0.00 H new ATOM 0 HA TYR B 5 0.894 -12.335 -1.510 1.00 0.00 H new ATOM 0 HB2 TYR B 5 2.326 -12.278 0.439 1.00 0.00 H new ATOM 0 HB3 TYR B 5 3.096 -13.241 -0.806 1.00 0.00 H new ATOM 0 HD1 TYR B 5 3.219 -9.999 0.985 1.00 0.00 H new ATOM 0 HD2 TYR B 5 5.208 -12.559 -1.784 1.00 0.00 H new ATOM 0 HE1 TYR B 5 5.248 -8.633 1.183 1.00 0.00 H new ATOM 0 HE2 TYR B 5 7.239 -11.193 -1.584 1.00 0.00 H new ATOM 0 HH TYR B 5 8.202 -9.439 -0.651 1.00 0.00 H new ATOM 82 N GLY B 6 0.348 -10.113 -0.437 1.00 0.00 N ATOM 83 CA GLY B 6 -0.105 -8.787 -0.094 1.00 0.00 C ATOM 84 C GLY B 6 -1.104 -8.781 1.042 1.00 0.00 C ATOM 85 O GLY B 6 -1.924 -9.689 1.165 1.00 0.00 O ATOM 0 H GLY B 6 -0.181 -10.874 -0.012 1.00 0.00 H new ATOM 0 HA2 GLY B 6 0.754 -8.175 0.181 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -0.558 -8.325 -0.971 1.00 0.00 H new ATOM 89 N VAL B 7 -1.036 -7.745 1.863 1.00 0.00 N ATOM 90 CA VAL B 7 -1.942 -7.587 2.990 1.00 0.00 C ATOM 91 C VAL B 7 -3.127 -6.719 2.574 1.00 0.00 C ATOM 92 O VAL B 7 -2.984 -5.850 1.721 1.00 0.00 O ATOM 93 CB VAL B 7 -1.212 -6.974 4.212 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.549 -5.654 3.846 1.00 0.00 C ATOM 95 CG2 VAL B 7 -2.157 -6.793 5.392 1.00 0.00 C ATOM 0 H VAL B 7 -0.354 -6.993 1.768 1.00 0.00 H new ATOM 0 HA VAL B 7 -2.307 -8.570 3.287 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.434 -7.675 4.513 1.00 0.00 H new ATOM 0 HG11 VAL B 7 -0.044 -5.245 4.721 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.179 -5.820 3.052 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.306 -4.949 3.502 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -1.612 -6.361 6.232 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -2.972 -6.127 5.107 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -2.565 -7.761 5.683 1.00 0.00 H new ATOM 105 N ARG B 8 -4.291 -6.970 3.158 1.00 0.00 N ATOM 106 CA ARG B 8 -5.494 -6.205 2.827 1.00 0.00 C ATOM 107 C ARG B 8 -5.382 -4.782 3.366 1.00 0.00 C ATOM 108 O ARG B 8 -5.358 -4.574 4.578 1.00 0.00 O ATOM 109 CB ARG B 8 -6.737 -6.879 3.419 1.00 0.00 C ATOM 110 CG ARG B 8 -6.872 -8.351 3.060 1.00 0.00 C ATOM 111 CD ARG B 8 -7.133 -8.557 1.575 1.00 0.00 C ATOM 112 NE ARG B 8 -8.480 -8.142 1.173 1.00 0.00 N ATOM 113 CZ ARG B 8 -9.605 -8.752 1.555 1.00 0.00 C ATOM 114 NH1 ARG B 8 -9.557 -9.841 2.318 1.00 0.00 N ATOM 115 NH2 ARG B 8 -10.777 -8.280 1.149 1.00 0.00 N ATOM 0 H ARG B 8 -4.432 -7.695 3.862 1.00 0.00 H new ATOM 0 HA ARG B 8 -5.589 -6.172 1.742 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.709 -6.781 4.504 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.625 -6.348 3.074 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -5.961 -8.878 3.344 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -7.687 -8.791 3.635 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.398 -7.995 1.000 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -6.993 -9.610 1.329 1.00 0.00 H new ATOM 0 HE ARG B 8 -8.564 -7.332 0.559 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -8.656 -10.216 2.616 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -10.421 -10.301 2.605 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -10.815 -7.456 0.549 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -11.640 -8.741 1.437 1.00 0.00 H new ATOM 129 N LEU B 9 -5.316 -3.813 2.463 1.00 0.00 N ATOM 130 CA LEU B 9 -5.206 -2.408 2.843 1.00 0.00 C ATOM 131 C LEU B 9 -6.177 -1.578 2.014 1.00 0.00 C ATOM 132 O LEU B 9 -6.346 -1.831 0.820 1.00 0.00 O ATOM 133 CB LEU B 9 -3.778 -1.898 2.619 1.00 0.00 C ATOM 134 CG LEU B 9 -2.664 -2.725 3.264 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.305 -2.197 2.840 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.786 -2.711 4.780 1.00 0.00 C ATOM 0 H LEU B 9 -5.337 -3.974 1.456 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.449 -2.314 3.901 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.594 -1.851 1.546 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.713 -0.878 2.999 1.00 0.00 H new ATOM 0 HG LEU B 9 -2.764 -3.756 2.924 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.521 -2.794 3.306 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.213 -2.259 1.756 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.204 -1.158 3.154 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.983 -3.306 5.215 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.715 -1.685 5.141 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -3.748 -3.132 5.071 1.00 0.00 H new ATOM 148 N CYS B 10 -6.818 -0.600 2.641 1.00 0.00 N ATOM 149 CA CYS B 10 -7.780 0.245 1.943 1.00 0.00 C ATOM 150 C CYS B 10 -7.743 1.685 2.447 1.00 0.00 C ATOM 151 O CYS B 10 -7.263 1.960 3.547 1.00 0.00 O ATOM 152 CB CYS B 10 -9.199 -0.309 2.116 1.00 0.00 C ATOM 153 SG CYS B 10 -9.483 -1.925 1.321 1.00 0.00 S ATOM 0 H CYS B 10 -6.691 -0.372 3.627 1.00 0.00 H new ATOM 0 HA CYS B 10 -7.504 0.242 0.889 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.412 -0.400 3.181 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -9.909 0.411 1.709 1.00 0.00 H new ATOM 158 N GLY B 11 -8.272 2.584 1.618 1.00 0.00 N ATOM 159 CA GLY B 11 -8.355 4.000 1.942 1.00 0.00 C ATOM 160 C GLY B 11 -7.130 4.592 2.617 1.00 0.00 C ATOM 161 O GLY B 11 -6.010 4.513 2.107 1.00 0.00 O ATOM 0 H GLY B 11 -8.654 2.347 0.703 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.544 4.554 1.023 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.216 4.156 2.591 1.00 0.00 H new ATOM 165 N ARG B 12 -7.372 5.210 3.767 1.00 0.00 N ATOM 166 CA ARG B 12 -6.329 5.860 4.548 1.00 0.00 C ATOM 167 C ARG B 12 -5.376 4.848 5.163 1.00 0.00 C ATOM 168 O ARG B 12 -4.183 5.124 5.318 1.00 0.00 O ATOM 169 CB ARG B 12 -6.958 6.716 5.650 1.00 0.00 C ATOM 170 CG ARG B 12 -7.971 7.726 5.135 1.00 0.00 C ATOM 171 CD ARG B 12 -7.325 8.741 4.201 1.00 0.00 C ATOM 172 NE ARG B 12 -8.306 9.656 3.603 1.00 0.00 N ATOM 173 CZ ARG B 12 -9.001 10.577 4.283 1.00 0.00 C ATOM 174 NH1 ARG B 12 -8.814 10.735 5.592 1.00 0.00 N ATOM 175 NH2 ARG B 12 -9.877 11.347 3.647 1.00 0.00 N ATOM 0 H ARG B 12 -8.300 5.274 4.185 1.00 0.00 H new ATOM 0 HA ARG B 12 -5.755 6.495 3.873 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -7.446 6.062 6.373 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -6.168 7.246 6.182 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -8.771 7.204 4.609 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -8.429 8.245 5.977 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -6.583 9.318 4.753 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -6.793 8.214 3.408 1.00 0.00 H new ATOM 0 HE ARG B 12 -8.470 9.585 2.599 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -8.137 10.152 6.084 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -9.348 11.439 6.102 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -10.019 11.236 2.643 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -10.408 12.049 4.163 1.00 0.00 H new ATOM 189 N GLU B 13 -5.905 3.686 5.515 1.00 0.00 N ATOM 190 CA GLU B 13 -5.113 2.627 6.121 1.00 0.00 C ATOM 191 C GLU B 13 -4.048 2.172 5.139 1.00 0.00 C ATOM 192 O GLU B 13 -2.883 1.987 5.495 1.00 0.00 O ATOM 193 CB GLU B 13 -6.008 1.447 6.520 1.00 0.00 C ATOM 194 CG GLU B 13 -7.282 1.858 7.255 1.00 0.00 C ATOM 195 CD GLU B 13 -8.383 2.315 6.311 1.00 0.00 C ATOM 196 OE1 GLU B 13 -9.039 1.448 5.699 1.00 0.00 O ATOM 197 OE2 GLU B 13 -8.557 3.545 6.147 1.00 0.00 O ATOM 0 H GLU B 13 -6.890 3.451 5.390 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.634 3.010 7.022 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.281 0.891 5.623 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.437 0.769 7.154 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -7.643 1.017 7.847 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -7.050 2.663 7.953 1.00 0.00 H new ATOM 204 N PHE B 14 -4.465 2.030 3.892 1.00 0.00 N ATOM 205 CA PHE B 14 -3.580 1.629 2.813 1.00 0.00 C ATOM 206 C PHE B 14 -2.460 2.648 2.634 1.00 0.00 C ATOM 207 O PHE B 14 -1.281 2.296 2.624 1.00 0.00 O ATOM 208 CB PHE B 14 -4.382 1.501 1.517 1.00 0.00 C ATOM 209 CG PHE B 14 -3.543 1.554 0.275 1.00 0.00 C ATOM 210 CD1 PHE B 14 -2.694 0.511 -0.060 1.00 0.00 C ATOM 211 CD2 PHE B 14 -3.604 2.660 -0.554 1.00 0.00 C ATOM 212 CE1 PHE B 14 -1.922 0.576 -1.204 1.00 0.00 C ATOM 213 CE2 PHE B 14 -2.835 2.730 -1.692 1.00 0.00 C ATOM 214 CZ PHE B 14 -1.994 1.688 -2.018 1.00 0.00 C ATOM 0 H PHE B 14 -5.429 2.190 3.599 1.00 0.00 H new ATOM 0 HA PHE B 14 -3.133 0.666 3.061 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -4.931 0.560 1.533 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -5.122 2.301 1.478 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.635 -0.359 0.578 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.263 3.478 -0.304 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.264 -0.241 -1.460 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -2.890 3.600 -2.329 1.00 0.00 H new ATOM 0 HZ PHE B 14 -1.390 1.742 -2.912 1.00 0.00 H new ATOM 224 N ILE B 15 -2.841 3.909 2.486 1.00 0.00 N ATOM 225 CA ILE B 15 -1.877 4.983 2.289 1.00 0.00 C ATOM 226 C ILE B 15 -0.937 5.111 3.483 1.00 0.00 C ATOM 227 O ILE B 15 0.254 5.378 3.317 1.00 0.00 O ATOM 228 CB ILE B 15 -2.581 6.326 2.007 1.00 0.00 C ATOM 229 CG1 ILE B 15 -3.489 6.167 0.781 1.00 0.00 C ATOM 230 CG2 ILE B 15 -1.556 7.434 1.783 1.00 0.00 C ATOM 231 CD1 ILE B 15 -4.134 7.451 0.310 1.00 0.00 C ATOM 0 H ILE B 15 -3.814 4.214 2.499 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.280 4.724 1.414 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.187 6.606 2.869 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -2.904 5.747 -0.037 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -4.272 5.446 1.015 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.073 8.373 1.586 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -0.936 7.541 2.673 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -0.926 7.180 0.930 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -4.758 7.247 -0.560 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -4.749 7.864 1.109 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -3.360 8.170 0.041 1.00 0.00 H new ATOM 243 N ARG B 16 -1.456 4.891 4.683 1.00 0.00 N ATOM 244 CA ARG B 16 -0.625 4.966 5.875 1.00 0.00 C ATOM 245 C ARG B 16 0.429 3.868 5.845 1.00 0.00 C ATOM 246 O ARG B 16 1.573 4.095 6.232 1.00 0.00 O ATOM 247 CB ARG B 16 -1.469 4.896 7.149 1.00 0.00 C ATOM 248 CG ARG B 16 -1.531 6.229 7.884 1.00 0.00 C ATOM 249 CD ARG B 16 -1.933 7.361 6.948 1.00 0.00 C ATOM 250 NE ARG B 16 -1.818 8.685 7.570 1.00 0.00 N ATOM 251 CZ ARG B 16 -0.658 9.284 7.883 1.00 0.00 C ATOM 252 NH1 ARG B 16 0.503 8.687 7.643 1.00 0.00 N ATOM 253 NH2 ARG B 16 -0.656 10.491 8.433 1.00 0.00 N ATOM 0 H ARG B 16 -2.435 4.662 4.856 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.118 5.931 5.882 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.480 4.579 6.894 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -1.055 4.138 7.814 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.246 6.161 8.704 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -0.559 6.448 8.326 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -1.306 7.328 6.057 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -2.961 7.207 6.621 1.00 0.00 H new ATOM 0 HE ARG B 16 -2.681 9.186 7.780 1.00 0.00 H new ATOM 0 HH11 ARG B 16 0.522 7.761 7.215 1.00 0.00 H new ATOM 0 HH12 ARG B 16 1.377 9.154 7.886 1.00 0.00 H new ATOM 0 HH21 ARG B 16 -1.538 10.968 8.620 1.00 0.00 H new ATOM 0 HH22 ARG B 16 0.228 10.942 8.669 1.00 0.00 H new ATOM 267 N ALA B 17 0.053 2.696 5.342 1.00 0.00 N ATOM 268 CA ALA B 17 0.984 1.582 5.216 1.00 0.00 C ATOM 269 C ALA B 17 2.055 1.919 4.181 1.00 0.00 C ATOM 270 O ALA B 17 3.218 1.540 4.320 1.00 0.00 O ATOM 271 CB ALA B 17 0.248 0.307 4.841 1.00 0.00 C ATOM 0 H ALA B 17 -0.892 2.494 5.015 1.00 0.00 H new ATOM 0 HA ALA B 17 1.468 1.415 6.178 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.961 -0.512 4.752 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.484 0.069 5.613 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.263 0.448 3.888 1.00 0.00 H new ATOM 277 N VAL B 18 1.654 2.677 3.159 1.00 0.00 N ATOM 278 CA VAL B 18 2.570 3.119 2.117 1.00 0.00 C ATOM 279 C VAL B 18 3.616 4.017 2.747 1.00 0.00 C ATOM 280 O VAL B 18 4.811 3.916 2.471 1.00 0.00 O ATOM 281 CB VAL B 18 1.831 3.912 1.011 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.809 4.471 -0.009 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.785 3.049 0.326 1.00 0.00 C ATOM 0 H VAL B 18 0.694 2.997 3.034 1.00 0.00 H new ATOM 0 HA VAL B 18 3.026 2.241 1.660 1.00 0.00 H new ATOM 0 HB VAL B 18 1.323 4.749 1.490 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.262 5.023 -0.773 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.511 5.140 0.489 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.357 3.652 -0.475 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.282 3.631 -0.446 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.268 2.184 -0.129 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.054 2.712 1.061 1.00 0.00 H new ATOM 293 N ILE B 19 3.140 4.885 3.620 1.00 0.00 N ATOM 294 CA ILE B 19 4.000 5.810 4.330 1.00 0.00 C ATOM 295 C ILE B 19 4.853 5.062 5.341 1.00 0.00 C ATOM 296 O ILE B 19 6.011 5.408 5.561 1.00 0.00 O ATOM 297 CB ILE B 19 3.185 6.917 5.010 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.417 7.709 3.946 1.00 0.00 C ATOM 299 CG2 ILE B 19 4.090 7.833 5.824 1.00 0.00 C ATOM 300 CD1 ILE B 19 3.230 8.004 2.699 1.00 0.00 C ATOM 0 H ILE B 19 2.151 4.968 3.855 1.00 0.00 H new ATOM 0 HA ILE B 19 4.660 6.288 3.606 1.00 0.00 H new ATOM 0 HB ILE B 19 2.472 6.464 5.699 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.525 7.150 3.663 1.00 0.00 H new ATOM 0 HG13 ILE B 19 2.079 8.650 4.380 1.00 0.00 H new ATOM 0 HG21 ILE B 19 3.490 8.610 6.297 1.00 0.00 H new ATOM 0 HG22 ILE B 19 4.601 7.251 6.591 1.00 0.00 H new ATOM 0 HG23 ILE B 19 4.828 8.294 5.167 1.00 0.00 H new ATOM 0 HD11 ILE B 19 2.621 8.567 1.992 1.00 0.00 H new ATOM 0 HD12 ILE B 19 4.109 8.590 2.968 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.546 7.067 2.240 1.00 0.00 H new ATOM 312 N PHE B 20 4.282 4.007 5.911 1.00 0.00 N ATOM 313 CA PHE B 20 5.000 3.159 6.853 1.00 0.00 C ATOM 314 C PHE B 20 6.231 2.610 6.154 1.00 0.00 C ATOM 315 O PHE B 20 7.337 2.627 6.690 1.00 0.00 O ATOM 316 CB PHE B 20 4.109 2.000 7.309 1.00 0.00 C ATOM 317 CG PHE B 20 3.533 2.162 8.684 1.00 0.00 C ATOM 318 CD1 PHE B 20 3.054 3.385 9.121 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.469 1.076 9.539 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.524 3.522 10.389 1.00 0.00 C ATOM 321 CE2 PHE B 20 2.941 1.203 10.805 1.00 0.00 C ATOM 322 CZ PHE B 20 2.466 2.429 11.233 1.00 0.00 C ATOM 0 H PHE B 20 3.320 3.718 5.736 1.00 0.00 H new ATOM 0 HA PHE B 20 5.286 3.740 7.730 1.00 0.00 H new ATOM 0 HB2 PHE B 20 3.291 1.885 6.597 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.690 1.078 7.278 1.00 0.00 H new ATOM 0 HD1 PHE B 20 3.095 4.241 8.464 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.838 0.116 9.209 1.00 0.00 H new ATOM 0 HE1 PHE B 20 2.156 4.482 10.720 1.00 0.00 H new ATOM 0 HE2 PHE B 20 2.898 0.347 11.462 1.00 0.00 H new ATOM 0 HZ PHE B 20 2.051 2.532 12.225 1.00 0.00 H new ATOM 332 N THR B 21 6.011 2.165 4.925 1.00 0.00 N ATOM 333 CA THR B 21 7.066 1.636 4.082 1.00 0.00 C ATOM 334 C THR B 21 8.029 2.759 3.693 1.00 0.00 C ATOM 335 O THR B 21 9.238 2.561 3.587 1.00 0.00 O ATOM 336 CB THR B 21 6.461 1.008 2.812 1.00 0.00 C ATOM 337 OG1 THR B 21 5.402 0.108 3.174 1.00 0.00 O ATOM 338 CG2 THR B 21 7.521 0.262 2.015 1.00 0.00 C ATOM 0 H THR B 21 5.091 2.162 4.486 1.00 0.00 H new ATOM 0 HA THR B 21 7.610 0.869 4.634 1.00 0.00 H new ATOM 0 HB THR B 21 6.064 1.809 2.188 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.614 0.623 3.447 1.00 0.00 H new ATOM 0 HG21 THR B 21 7.068 -0.172 1.124 1.00 0.00 H new ATOM 0 HG22 THR B 21 8.310 0.955 1.721 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.946 -0.532 2.629 1.00 0.00 H new ATOM 346 N CYS B 22 7.464 3.945 3.490 1.00 0.00 N ATOM 347 CA CYS B 22 8.228 5.130 3.118 1.00 0.00 C ATOM 348 C CYS B 22 9.038 5.657 4.306 1.00 0.00 C ATOM 349 O CYS B 22 9.817 6.599 4.167 1.00 0.00 O ATOM 350 CB CYS B 22 7.275 6.223 2.620 1.00 0.00 C ATOM 351 SG CYS B 22 7.978 7.308 1.335 1.00 0.00 S ATOM 0 H CYS B 22 6.462 4.111 3.579 1.00 0.00 H new ATOM 0 HA CYS B 22 8.922 4.855 2.324 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.374 5.751 2.227 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.970 6.836 3.468 1.00 0.00 H new ATOM 356 N GLY B 23 8.839 5.045 5.471 1.00 0.00 N ATOM 357 CA GLY B 23 9.546 5.448 6.673 1.00 0.00 C ATOM 358 C GLY B 23 9.094 6.797 7.208 1.00 0.00 C ATOM 359 O GLY B 23 9.886 7.518 7.810 1.00 0.00 O ATOM 0 H GLY B 23 8.192 4.268 5.603 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.400 4.691 7.444 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.615 5.487 6.463 1.00 0.00 H new ATOM 363 N GLY B 24 7.817 7.124 7.002 1.00 0.00 N ATOM 364 CA GLY B 24 7.278 8.390 7.488 1.00 0.00 C ATOM 365 C GLY B 24 8.045 9.587 6.959 1.00 0.00 C ATOM 366 O GLY B 24 8.454 10.458 7.721 1.00 0.00 O ATOM 0 H GLY B 24 7.146 6.536 6.508 1.00 0.00 H new ATOM 0 HA2 GLY B 24 6.232 8.473 7.193 1.00 0.00 H new ATOM 0 HA3 GLY B 24 7.304 8.398 8.578 1.00 0.00 H new ATOM 370 N SER B 25 8.261 9.608 5.653 1.00 0.00 N ATOM 371 CA SER B 25 9.010 10.676 5.008 1.00 0.00 C ATOM 372 C SER B 25 8.321 12.041 5.113 1.00 0.00 C ATOM 373 O SER B 25 8.995 13.064 5.217 1.00 0.00 O ATOM 374 CB SER B 25 9.249 10.322 3.542 1.00 0.00 C ATOM 375 OG SER B 25 8.041 9.931 2.907 1.00 0.00 O ATOM 0 H SER B 25 7.924 8.889 5.013 1.00 0.00 H new ATOM 0 HA SER B 25 9.960 10.764 5.535 1.00 0.00 H new ATOM 0 HB2 SER B 25 9.675 11.180 3.022 1.00 0.00 H new ATOM 0 HB3 SER B 25 9.977 9.514 3.474 1.00 0.00 H new ATOM 0 HG SER B 25 8.241 9.305 2.180 1.00 0.00 H new ATOM 381 N ARG B 26 6.989 12.065 5.060 1.00 0.00 N ATOM 382 CA ARG B 26 6.261 13.333 5.128 1.00 0.00 C ATOM 383 C ARG B 26 4.766 13.134 5.365 1.00 0.00 C ATOM 384 O ARG B 26 3.936 13.789 4.733 1.00 0.00 O ATOM 385 CB ARG B 26 6.472 14.120 3.833 1.00 0.00 C ATOM 386 CG ARG B 26 6.115 13.339 2.573 1.00 0.00 C ATOM 387 CD ARG B 26 6.592 14.055 1.319 1.00 0.00 C ATOM 388 NE ARG B 26 6.164 13.385 0.082 1.00 0.00 N ATOM 389 CZ ARG B 26 6.571 12.170 -0.312 1.00 0.00 C ATOM 390 NH1 ARG B 26 7.404 11.455 0.438 1.00 0.00 N ATOM 391 NH2 ARG B 26 6.137 11.669 -1.465 1.00 0.00 N ATOM 0 H ARG B 26 6.400 11.237 4.972 1.00 0.00 H new ATOM 0 HA ARG B 26 6.657 13.889 5.978 1.00 0.00 H new ATOM 0 HB2 ARG B 26 5.871 15.028 3.869 1.00 0.00 H new ATOM 0 HB3 ARG B 26 7.515 14.431 3.773 1.00 0.00 H new ATOM 0 HG2 ARG B 26 6.564 12.347 2.619 1.00 0.00 H new ATOM 0 HG3 ARG B 26 5.035 13.199 2.525 1.00 0.00 H new ATOM 0 HD2 ARG B 26 6.213 15.077 1.323 1.00 0.00 H new ATOM 0 HD3 ARG B 26 7.680 14.119 1.334 1.00 0.00 H new ATOM 0 HE ARG B 26 5.509 13.882 -0.521 1.00 0.00 H new ATOM 0 HH11 ARG B 26 7.741 11.830 1.325 1.00 0.00 H new ATOM 0 HH12 ARG B 26 7.706 10.532 0.127 1.00 0.00 H new ATOM 0 HH21 ARG B 26 5.496 12.209 -2.047 1.00 0.00 H new ATOM 0 HH22 ARG B 26 6.445 10.745 -1.768 1.00 0.00 H new ATOM 405 N TRP B 27 4.433 12.252 6.289 1.00 0.00 N ATOM 406 CA TRP B 27 3.041 11.973 6.635 1.00 0.00 C ATOM 407 C TRP B 27 2.942 11.649 8.116 1.00 0.00 C ATOM 408 O TRP B 27 1.833 11.292 8.575 1.00 0.00 O ATOM 409 CB TRP B 27 2.478 10.787 5.848 1.00 0.00 C ATOM 410 CG TRP B 27 2.196 11.034 4.395 1.00 0.00 C ATOM 411 CD1 TRP B 27 3.103 11.262 3.398 1.00 0.00 C ATOM 412 CD2 TRP B 27 0.908 11.046 3.773 1.00 0.00 C ATOM 413 NE1 TRP B 27 2.457 11.406 2.196 1.00 0.00 N ATOM 414 CE2 TRP B 27 1.107 11.282 2.401 1.00 0.00 C ATOM 415 CE3 TRP B 27 -0.398 10.879 4.244 1.00 0.00 C ATOM 416 CZ2 TRP B 27 0.053 11.353 1.498 1.00 0.00 C ATOM 417 CZ3 TRP B 27 -1.445 10.951 3.347 1.00 0.00 C ATOM 418 CH2 TRP B 27 -1.214 11.185 1.986 1.00 0.00 C ATOM 419 OXT TRP B 27 3.981 11.712 8.798 1.00 0.00 O ATOM 0 H TRP B 27 5.112 11.708 6.822 1.00 0.00 H new ATOM 0 HA TRP B 27 2.462 12.862 6.385 1.00 0.00 H new ATOM 0 HB2 TRP B 27 3.182 9.959 5.925 1.00 0.00 H new ATOM 0 HB3 TRP B 27 1.553 10.465 6.327 1.00 0.00 H new ATOM 0 HD1 TRP B 27 4.173 11.320 3.536 1.00 0.00 H new ATOM 0 HE1 TRP B 27 2.907 11.577 1.297 1.00 0.00 H new ATOM 0 HE3 TRP B 27 -0.585 10.697 5.292 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 0.228 11.534 0.448 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 -2.458 10.825 3.700 1.00 0.00 H new ATOM 0 HH2 TRP B 27 -2.053 11.234 1.308 1.00 0.00 H new TER 430 TRP B 27 HETATM 431 N PCA A 4 -5.839 1.305 -7.961 1.00 0.00 N HETATM 432 CA PCA A 4 -5.397 0.513 -9.100 1.00 0.00 C HETATM 433 CB PCA A 4 -4.234 1.325 -9.655 1.00 0.00 C HETATM 434 CG PCA A 4 -4.036 2.494 -8.708 1.00 0.00 C HETATM 435 CD PCA A 4 -5.108 2.367 -7.650 1.00 0.00 C HETATM 436 OE PCA A 4 -5.248 3.112 -6.686 1.00 0.00 O HETATM 437 C PCA A 4 -4.955 -0.880 -8.667 1.00 0.00 C HETATM 438 O PCA A 4 -5.461 -1.426 -7.695 1.00 0.00 O HETATM 0 HA PCA A 4 -6.183 0.342 -9.836 1.00 0.00 H new HETATM 0 HB2 PCA A 4 -3.331 0.718 -9.716 1.00 0.00 H new HETATM 0 HB3 PCA A 4 -4.452 1.675 -10.664 1.00 0.00 H new HETATM 0 HG2 PCA A 4 -3.043 2.468 -8.260 1.00 0.00 H new HETATM 0 HG3 PCA A 4 -4.122 3.443 -9.238 1.00 0.00 H new ATOM 445 N ASP A 5 -3.993 -1.444 -9.365 1.00 0.00 N ATOM 446 CA ASP A 5 -3.480 -2.764 -9.025 1.00 0.00 C ATOM 447 C ASP A 5 -2.835 -2.753 -7.642 1.00 0.00 C ATOM 448 O ASP A 5 -2.721 -3.787 -6.989 1.00 0.00 O ATOM 449 CB ASP A 5 -2.471 -3.227 -10.069 1.00 0.00 C ATOM 450 CG ASP A 5 -1.191 -2.410 -10.046 1.00 0.00 C ATOM 451 OD1 ASP A 5 -1.272 -1.172 -10.171 1.00 0.00 O ATOM 452 OD2 ASP A 5 -0.103 -3.005 -9.896 1.00 0.00 O ATOM 0 H ASP A 5 -3.546 -1.012 -10.174 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.318 -3.461 -9.011 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.231 -4.276 -9.897 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.922 -3.161 -11.059 1.00 0.00 H new ATOM 457 N LEU A 6 -2.410 -1.577 -7.206 1.00 0.00 N ATOM 458 CA LEU A 6 -1.776 -1.442 -5.909 1.00 0.00 C ATOM 459 C LEU A 6 -2.806 -1.229 -4.794 1.00 0.00 C ATOM 460 O LEU A 6 -2.765 -1.912 -3.782 1.00 0.00 O ATOM 461 CB LEU A 6 -0.764 -0.293 -5.928 1.00 0.00 C ATOM 462 CG LEU A 6 0.138 -0.209 -4.697 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.820 -1.544 -4.445 1.00 0.00 C ATOM 464 CD2 LEU A 6 1.175 0.886 -4.874 1.00 0.00 C ATOM 0 H LEU A 6 -2.493 -0.707 -7.731 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.251 -2.374 -5.699 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.137 -0.395 -6.814 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.306 0.647 -6.028 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.481 0.033 -3.833 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.458 -1.466 -3.565 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.065 -2.313 -4.279 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.426 -1.812 -5.310 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.809 0.933 -3.989 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.788 0.669 -5.749 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.673 1.844 -5.012 1.00 0.00 H new ATOM 476 N GLN A 7 -3.718 -0.276 -4.974 1.00 0.00 N ATOM 477 CA GLN A 7 -4.732 0.011 -3.952 1.00 0.00 C ATOM 478 C GLN A 7 -5.998 -0.819 -4.151 1.00 0.00 C ATOM 479 O GLN A 7 -6.430 -1.542 -3.257 1.00 0.00 O ATOM 480 CB GLN A 7 -5.099 1.495 -3.967 1.00 0.00 C ATOM 481 CG GLN A 7 -6.114 1.881 -2.900 1.00 0.00 C ATOM 482 CD GLN A 7 -6.528 3.341 -2.963 1.00 0.00 C ATOM 483 OE1 GLN A 7 -6.129 4.036 -4.018 1.00 0.00 O flip ATOM 484 NE2 GLN A 7 -7.222 3.834 -2.075 1.00 0.00 N flip ATOM 0 H GLN A 7 -3.779 0.308 -5.808 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.296 -0.256 -2.989 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.194 2.086 -3.827 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.499 1.752 -4.948 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.000 1.255 -3.008 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.694 1.672 -1.916 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.509 3.266 -1.278 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -7.510 4.811 -2.136 1.00 0.00 H new ATOM 493 N THR A 8 -6.585 -0.684 -5.327 1.00 0.00 N ATOM 494 CA THR A 8 -7.812 -1.383 -5.689 1.00 0.00 C ATOM 495 C THR A 8 -7.699 -2.893 -5.466 1.00 0.00 C ATOM 496 O THR A 8 -8.551 -3.496 -4.812 1.00 0.00 O ATOM 497 CB THR A 8 -8.143 -1.089 -7.164 1.00 0.00 C ATOM 498 OG1 THR A 8 -8.346 0.320 -7.335 1.00 0.00 O ATOM 499 CG2 THR A 8 -9.364 -1.843 -7.644 1.00 0.00 C ATOM 0 H THR A 8 -6.223 -0.082 -6.066 1.00 0.00 H new ATOM 0 HA THR A 8 -8.613 -1.021 -5.044 1.00 0.00 H new ATOM 0 HB THR A 8 -7.298 -1.427 -7.764 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.568 0.710 -7.786 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.554 -1.600 -8.690 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.192 -2.915 -7.546 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.227 -1.558 -7.043 1.00 0.00 H new ATOM 507 N LEU A 9 -6.644 -3.491 -6.002 1.00 0.00 N ATOM 508 CA LEU A 9 -6.421 -4.927 -5.858 1.00 0.00 C ATOM 509 C LEU A 9 -6.039 -5.290 -4.427 1.00 0.00 C ATOM 510 O LEU A 9 -6.210 -6.423 -3.994 1.00 0.00 O ATOM 511 CB LEU A 9 -5.354 -5.409 -6.845 1.00 0.00 C ATOM 512 CG LEU A 9 -5.874 -5.831 -8.224 1.00 0.00 C ATOM 513 CD1 LEU A 9 -6.508 -4.657 -8.955 1.00 0.00 C ATOM 514 CD2 LEU A 9 -4.750 -6.432 -9.053 1.00 0.00 C ATOM 0 H LEU A 9 -5.927 -3.005 -6.541 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.358 -5.435 -6.088 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.622 -4.612 -6.980 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.827 -6.253 -6.400 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.644 -6.589 -8.077 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.868 -4.987 -9.930 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.344 -4.273 -8.371 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.767 -3.869 -9.089 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.135 -6.727 -10.029 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.959 -5.694 -9.183 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.349 -7.307 -8.542 1.00 0.00 H new ATOM 526 N CYS A 10 -5.534 -4.323 -3.689 1.00 0.00 N ATOM 527 CA CYS A 10 -5.147 -4.558 -2.304 1.00 0.00 C ATOM 528 C CYS A 10 -6.386 -4.805 -1.450 1.00 0.00 C ATOM 529 O CYS A 10 -6.373 -5.624 -0.529 1.00 0.00 O ATOM 530 CB CYS A 10 -4.360 -3.367 -1.759 1.00 0.00 C ATOM 531 SG CYS A 10 -3.456 -3.714 -0.224 1.00 0.00 S ATOM 0 H CYS A 10 -5.381 -3.370 -4.018 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.509 -5.441 -2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.651 -3.036 -2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.048 -2.540 -1.583 1.00 0.00 H new ATOM 536 N CYS A 11 -7.458 -4.095 -1.771 1.00 0.00 N ATOM 537 CA CYS A 11 -8.710 -4.240 -1.049 1.00 0.00 C ATOM 538 C CYS A 11 -9.331 -5.609 -1.307 1.00 0.00 C ATOM 539 O CYS A 11 -9.943 -6.200 -0.415 1.00 0.00 O ATOM 540 CB CYS A 11 -9.691 -3.133 -1.439 1.00 0.00 C ATOM 541 SG CYS A 11 -9.335 -1.525 -0.665 1.00 0.00 S ATOM 0 H CYS A 11 -7.484 -3.412 -2.528 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.494 -4.154 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.678 -3.014 -2.522 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.700 -3.442 -1.165 1.00 0.00 H new ATOM 546 N THR A 12 -9.170 -6.113 -2.524 1.00 0.00 N ATOM 547 CA THR A 12 -9.718 -7.408 -2.883 1.00 0.00 C ATOM 548 C THR A 12 -8.831 -8.554 -2.402 1.00 0.00 C ATOM 549 O THR A 12 -9.276 -9.417 -1.642 1.00 0.00 O ATOM 550 CB THR A 12 -9.914 -7.525 -4.404 1.00 0.00 C ATOM 551 OG1 THR A 12 -8.797 -6.938 -5.090 1.00 0.00 O ATOM 552 CG2 THR A 12 -11.199 -6.840 -4.841 1.00 0.00 C ATOM 0 H THR A 12 -8.665 -5.643 -3.275 1.00 0.00 H new ATOM 0 HA THR A 12 -10.685 -7.484 -2.387 1.00 0.00 H new ATOM 0 HB THR A 12 -9.982 -8.583 -4.657 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.126 -7.628 -5.273 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.314 -6.937 -5.921 1.00 0.00 H new ATOM 0 HG22 THR A 12 -12.048 -7.307 -4.342 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.157 -5.784 -4.574 1.00 0.00 H new ATOM 560 N ASP A 13 -7.587 -8.567 -2.856 1.00 0.00 N ATOM 561 CA ASP A 13 -6.648 -9.619 -2.494 1.00 0.00 C ATOM 562 C ASP A 13 -5.544 -9.114 -1.573 1.00 0.00 C ATOM 563 O ASP A 13 -5.338 -9.669 -0.495 1.00 0.00 O ATOM 564 CB ASP A 13 -6.036 -10.269 -3.742 1.00 0.00 C ATOM 565 CG ASP A 13 -5.811 -9.308 -4.894 1.00 0.00 C ATOM 566 OD1 ASP A 13 -6.800 -8.765 -5.437 1.00 0.00 O ATOM 567 OD2 ASP A 13 -4.638 -9.101 -5.262 1.00 0.00 O ATOM 0 H ASP A 13 -7.202 -7.857 -3.479 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.218 -10.371 -1.948 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.083 -10.724 -3.471 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -6.690 -11.074 -4.077 1.00 0.00 H new ATOM 572 N GLY A 14 -4.828 -8.078 -1.983 1.00 0.00 N ATOM 573 CA GLY A 14 -3.765 -7.564 -1.143 1.00 0.00 C ATOM 574 C GLY A 14 -2.634 -6.933 -1.928 1.00 0.00 C ATOM 575 O GLY A 14 -2.461 -7.205 -3.113 1.00 0.00 O ATOM 0 H GLY A 14 -4.960 -7.590 -2.869 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.179 -6.825 -0.457 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.367 -8.376 -0.535 1.00 0.00 H new ATOM 579 N CYS A 15 -1.865 -6.088 -1.262 1.00 0.00 N ATOM 580 CA CYS A 15 -0.741 -5.411 -1.887 1.00 0.00 C ATOM 581 C CYS A 15 0.510 -5.573 -1.032 1.00 0.00 C ATOM 582 O CYS A 15 0.445 -5.523 0.199 1.00 0.00 O ATOM 583 CB CYS A 15 -1.064 -3.931 -2.101 1.00 0.00 C ATOM 584 SG CYS A 15 -1.581 -3.036 -0.598 1.00 0.00 S ATOM 0 H CYS A 15 -2.001 -5.853 -0.279 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.554 -5.863 -2.861 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.185 -3.438 -2.516 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.856 -3.850 -2.845 1.00 0.00 H new ATOM 589 N SER A 16 1.642 -5.798 -1.683 1.00 0.00 N ATOM 590 CA SER A 16 2.898 -5.988 -0.975 1.00 0.00 C ATOM 591 C SER A 16 3.454 -4.666 -0.475 1.00 0.00 C ATOM 592 O SER A 16 3.342 -3.637 -1.139 1.00 0.00 O ATOM 593 CB SER A 16 3.924 -6.671 -1.875 1.00 0.00 C ATOM 594 OG SER A 16 5.183 -6.783 -1.229 1.00 0.00 O ATOM 0 H SER A 16 1.716 -5.853 -2.699 1.00 0.00 H new ATOM 0 HA SER A 16 2.697 -6.626 -0.114 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.565 -7.662 -2.152 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.036 -6.103 -2.799 1.00 0.00 H new ATOM 0 HG SER A 16 5.865 -6.318 -1.758 1.00 0.00 H new ATOM 600 N MET A 17 4.074 -4.723 0.697 1.00 0.00 N ATOM 601 CA MET A 17 4.684 -3.554 1.323 1.00 0.00 C ATOM 602 C MET A 17 5.694 -2.910 0.377 1.00 0.00 C ATOM 603 O MET A 17 5.742 -1.692 0.232 1.00 0.00 O ATOM 604 CB MET A 17 5.376 -3.978 2.624 1.00 0.00 C ATOM 605 CG MET A 17 6.151 -2.870 3.315 1.00 0.00 C ATOM 606 SD MET A 17 7.127 -3.479 4.703 1.00 0.00 S ATOM 607 CE MET A 17 5.884 -4.403 5.599 1.00 0.00 C ATOM 0 H MET A 17 4.169 -5.580 1.241 1.00 0.00 H new ATOM 0 HA MET A 17 3.908 -2.822 1.547 1.00 0.00 H new ATOM 0 HB2 MET A 17 4.623 -4.362 3.313 1.00 0.00 H new ATOM 0 HB3 MET A 17 6.058 -4.800 2.407 1.00 0.00 H new ATOM 0 HG2 MET A 17 6.811 -2.387 2.594 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.455 -2.110 3.669 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.155 -4.450 6.654 1.00 0.00 H new ATOM 0 HE2 MET A 17 4.918 -3.909 5.494 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.821 -5.414 5.196 1.00 0.00 H new ATOM 617 N THR A 18 6.487 -3.752 -0.272 1.00 0.00 N ATOM 618 CA THR A 18 7.499 -3.298 -1.220 1.00 0.00 C ATOM 619 C THR A 18 6.885 -2.481 -2.355 1.00 0.00 C ATOM 620 O THR A 18 7.433 -1.459 -2.771 1.00 0.00 O ATOM 621 CB THR A 18 8.246 -4.503 -1.824 1.00 0.00 C ATOM 622 OG1 THR A 18 7.299 -5.468 -2.318 1.00 0.00 O ATOM 623 CG2 THR A 18 9.148 -5.158 -0.788 1.00 0.00 C ATOM 0 H THR A 18 6.448 -4.765 -0.158 1.00 0.00 H new ATOM 0 HA THR A 18 8.193 -2.664 -0.669 1.00 0.00 H new ATOM 0 HB THR A 18 8.865 -4.144 -2.646 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.938 -5.162 -3.176 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.664 -6.006 -1.239 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.881 -4.433 -0.434 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.546 -5.505 0.052 1.00 0.00 H new ATOM 631 N ASP A 19 5.757 -2.961 -2.854 1.00 0.00 N ATOM 632 CA ASP A 19 5.046 -2.329 -3.959 1.00 0.00 C ATOM 633 C ASP A 19 4.520 -0.948 -3.576 1.00 0.00 C ATOM 634 O ASP A 19 4.475 -0.038 -4.405 1.00 0.00 O ATOM 635 CB ASP A 19 3.881 -3.219 -4.411 1.00 0.00 C ATOM 636 CG ASP A 19 4.319 -4.593 -4.891 1.00 0.00 C ATOM 637 OD1 ASP A 19 5.491 -4.970 -4.687 1.00 0.00 O ATOM 638 OD2 ASP A 19 3.480 -5.310 -5.466 1.00 0.00 O ATOM 0 H ASP A 19 5.305 -3.805 -2.503 1.00 0.00 H new ATOM 0 HA ASP A 19 5.753 -2.204 -4.779 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.182 -3.338 -3.583 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.341 -2.717 -5.214 1.00 0.00 H new ATOM 643 N LEU A 20 4.111 -0.809 -2.320 1.00 0.00 N ATOM 644 CA LEU A 20 3.564 0.446 -1.797 1.00 0.00 C ATOM 645 C LEU A 20 4.524 1.621 -1.985 1.00 0.00 C ATOM 646 O LEU A 20 4.090 2.754 -2.203 1.00 0.00 O ATOM 647 CB LEU A 20 3.230 0.288 -0.310 1.00 0.00 C ATOM 648 CG LEU A 20 1.799 -0.157 0.011 1.00 0.00 C ATOM 649 CD1 LEU A 20 1.377 -1.328 -0.858 1.00 0.00 C ATOM 650 CD2 LEU A 20 1.682 -0.526 1.478 1.00 0.00 C ATOM 0 H LEU A 20 4.148 -1.561 -1.632 1.00 0.00 H new ATOM 0 HA LEU A 20 2.659 0.667 -2.364 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.921 -0.436 0.123 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.414 1.241 0.187 1.00 0.00 H new ATOM 0 HG LEU A 20 1.132 0.678 -0.202 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.357 -1.620 -0.606 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.422 -1.037 -1.907 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.048 -2.169 -0.686 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.661 -0.840 1.694 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.368 -1.342 1.704 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.933 0.339 2.092 1.00 0.00 H new ATOM 662 N SER A 21 5.820 1.345 -1.886 1.00 0.00 N ATOM 663 CA SER A 21 6.863 2.363 -2.021 1.00 0.00 C ATOM 664 C SER A 21 6.694 3.223 -3.280 1.00 0.00 C ATOM 665 O SER A 21 7.079 4.392 -3.290 1.00 0.00 O ATOM 666 CB SER A 21 8.232 1.684 -2.057 1.00 0.00 C ATOM 667 OG SER A 21 8.290 0.620 -1.125 1.00 0.00 O ATOM 0 H SER A 21 6.181 0.407 -1.709 1.00 0.00 H new ATOM 0 HA SER A 21 6.780 3.026 -1.160 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.429 1.306 -3.060 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.011 2.413 -1.832 1.00 0.00 H new ATOM 0 HG SER A 21 8.039 -0.217 -1.568 1.00 0.00 H new ATOM 673 N ALA A 22 6.140 2.633 -4.336 1.00 0.00 N ATOM 674 CA ALA A 22 5.945 3.331 -5.605 1.00 0.00 C ATOM 675 C ALA A 22 5.077 4.586 -5.474 1.00 0.00 C ATOM 676 O ALA A 22 5.359 5.604 -6.102 1.00 0.00 O ATOM 677 CB ALA A 22 5.338 2.383 -6.629 1.00 0.00 C ATOM 0 H ALA A 22 5.816 1.666 -4.338 1.00 0.00 H new ATOM 0 HA ALA A 22 6.929 3.663 -5.937 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.195 2.910 -7.573 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.008 1.537 -6.783 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.376 2.022 -6.266 1.00 0.00 H new ATOM 683 N LEU A 23 4.014 4.507 -4.678 1.00 0.00 N ATOM 684 CA LEU A 23 3.108 5.644 -4.504 1.00 0.00 C ATOM 685 C LEU A 23 3.769 6.800 -3.756 1.00 0.00 C ATOM 686 O LEU A 23 3.568 7.964 -4.100 1.00 0.00 O ATOM 687 CB LEU A 23 1.835 5.221 -3.770 1.00 0.00 C ATOM 688 CG LEU A 23 0.897 4.297 -4.548 1.00 0.00 C ATOM 689 CD1 LEU A 23 -0.341 4.000 -3.725 1.00 0.00 C ATOM 690 CD2 LEU A 23 0.500 4.910 -5.884 1.00 0.00 C ATOM 0 H LEU A 23 3.758 3.675 -4.146 1.00 0.00 H new ATOM 0 HA LEU A 23 2.851 5.992 -5.504 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.120 4.722 -2.844 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.283 6.119 -3.492 1.00 0.00 H new ATOM 0 HG LEU A 23 1.429 3.367 -4.748 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.003 3.341 -4.288 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.051 3.513 -2.794 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.861 4.931 -3.501 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.167 4.229 -6.413 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.011 5.857 -5.712 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.393 5.083 -6.485 1.00 0.00 H new ATOM 702 N CYS A 24 4.546 6.485 -2.730 1.00 0.00 N ATOM 703 CA CYS A 24 5.214 7.520 -1.947 1.00 0.00 C ATOM 704 C CYS A 24 6.420 8.078 -2.697 1.00 0.00 C ATOM 705 O CYS A 24 6.884 9.188 -2.415 1.00 0.00 O ATOM 706 CB CYS A 24 5.639 6.973 -0.580 1.00 0.00 C ATOM 707 SG CYS A 24 6.352 8.227 0.541 1.00 0.00 S ATOM 0 H CYS A 24 4.730 5.531 -2.420 1.00 0.00 H new ATOM 0 HA CYS A 24 4.506 8.333 -1.789 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.773 6.521 -0.097 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.370 6.179 -0.731 1.00 0.00 H new HETATM 712 N NH2 A 25 6.922 7.317 -3.659 1.00 0.00 N TER 715 NH2 A 25