USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 344 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 LYS NZ :NH3+ 176:sc= 0.855 (180deg=0) USER MOD Set 1.2: A 27 SER OG : rot -134:sc= 0.747 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0.723 K(o=0.72,f=-4.4!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -160:sc= 1.76 (180deg=1.28) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 95:sc= 0.0365 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00512) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 83:sc= -0.294 USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 -4.257 -4.993 0.538 1.00 10.00 N ATOM 14 CA ILE A 2 -3.672 -5.288 -0.771 1.00 10.00 C ATOM 15 C ILE A 2 -3.982 -6.726 -1.216 1.00 10.00 C ATOM 16 O ILE A 2 -4.256 -7.616 -0.406 1.00 10.00 O ATOM 17 CB ILE A 2 -2.142 -5.026 -0.783 1.00 10.00 C ATOM 18 CG1 ILE A 2 -1.418 -5.672 0.421 1.00 10.00 C ATOM 19 CG2 ILE A 2 -1.875 -3.514 -0.874 1.00 10.00 C ATOM 20 CD1 ILE A 2 0.107 -5.727 0.267 1.00 10.00 C ATOM 0 HA ILE A 2 -4.134 -4.609 -1.488 1.00 10.00 H new ATOM 0 HB ILE A 2 -1.724 -5.508 -1.667 1.00 10.00 H new ATOM 0 HG12 ILE A 2 -1.663 -5.112 1.324 1.00 10.00 H new ATOM 0 HG13 ILE A 2 -1.797 -6.684 0.561 1.00 10.00 H new ATOM 0 HG21 ILE A 2 -0.800 -3.334 -0.882 1.00 10.00 H new ATOM 0 HG22 ILE A 2 -2.316 -3.121 -1.790 1.00 10.00 H new ATOM 0 HG23 ILE A 2 -2.320 -3.014 -0.014 1.00 10.00 H new ATOM 0 HD11 ILE A 2 0.545 -6.193 1.150 1.00 10.00 H new ATOM 0 HD12 ILE A 2 0.363 -6.312 -0.617 1.00 10.00 H new ATOM 0 HD13 ILE A 2 0.498 -4.716 0.158 1.00 10.00 H new ATOM 32 N LYS A 3 -3.854 -6.943 -2.522 1.00 10.00 N ATOM 33 CA LYS A 3 -3.880 -8.218 -3.221 1.00 10.00 C ATOM 34 C LYS A 3 -2.625 -8.262 -4.095 1.00 10.00 C ATOM 35 O LYS A 3 -1.973 -7.237 -4.323 1.00 10.00 O ATOM 36 CB LYS A 3 -5.164 -8.320 -4.071 1.00 10.00 C ATOM 37 CG LYS A 3 -6.427 -8.505 -3.211 1.00 10.00 C ATOM 38 CD LYS A 3 -7.739 -8.467 -4.012 1.00 10.00 C ATOM 39 CE LYS A 3 -7.800 -9.520 -5.131 1.00 10.00 C ATOM 40 NZ LYS A 3 -9.158 -9.632 -5.718 1.00 10.00 N ATOM 0 H LYS A 3 -3.718 -6.166 -3.169 1.00 10.00 H new ATOM 0 HA LYS A 3 -3.887 -9.061 -2.530 1.00 10.00 H new ATOM 0 HB2 LYS A 3 -5.269 -7.419 -4.675 1.00 10.00 H new ATOM 0 HB3 LYS A 3 -5.073 -9.158 -4.762 1.00 10.00 H new ATOM 0 HG2 LYS A 3 -6.361 -9.458 -2.687 1.00 10.00 H new ATOM 0 HG3 LYS A 3 -6.454 -7.724 -2.451 1.00 10.00 H new ATOM 0 HD2 LYS A 3 -8.576 -8.621 -3.332 1.00 10.00 H new ATOM 0 HD3 LYS A 3 -7.861 -7.476 -4.448 1.00 10.00 H new ATOM 0 HE2 LYS A 3 -7.088 -9.259 -5.914 1.00 10.00 H new ATOM 0 HE3 LYS A 3 -7.496 -10.489 -4.734 1.00 10.00 H new ATOM 0 HZ1 LYS A 3 -9.154 -10.353 -6.468 1.00 10.00 H new ATOM 0 HZ2 LYS A 3 -9.835 -9.907 -4.978 1.00 10.00 H new ATOM 0 HZ3 LYS A 3 -9.439 -8.715 -6.121 1.00 10.00 H new ATOM 54 N LEU A 4 -2.297 -9.448 -4.600 1.00 10.00 N ATOM 55 CA LEU A 4 -1.171 -9.679 -5.498 1.00 10.00 C ATOM 56 C LEU A 4 -1.762 -10.295 -6.760 1.00 10.00 C ATOM 57 O LEU A 4 -2.664 -11.132 -6.668 1.00 10.00 O ATOM 58 CB LEU A 4 -0.138 -10.625 -4.855 1.00 10.00 C ATOM 59 CG LEU A 4 0.486 -10.123 -3.536 1.00 10.00 C ATOM 60 CD1 LEU A 4 1.467 -11.168 -2.994 1.00 10.00 C ATOM 61 CD2 LEU A 4 1.217 -8.787 -3.700 1.00 10.00 C ATOM 0 H LEU A 4 -2.822 -10.297 -4.390 1.00 10.00 H new ATOM 0 HA LEU A 4 -0.643 -8.751 -5.719 1.00 10.00 H new ATOM 0 HB2 LEU A 4 -0.617 -11.586 -4.668 1.00 10.00 H new ATOM 0 HB3 LEU A 4 0.663 -10.802 -5.572 1.00 10.00 H new ATOM 0 HG LEU A 4 -0.335 -9.968 -2.836 1.00 10.00 H new ATOM 0 HD11 LEU A 4 1.904 -10.808 -2.063 1.00 10.00 H new ATOM 0 HD12 LEU A 4 0.937 -12.103 -2.809 1.00 10.00 H new ATOM 0 HD13 LEU A 4 2.258 -11.338 -3.724 1.00 10.00 H new ATOM 0 HD21 LEU A 4 1.636 -8.482 -2.741 1.00 10.00 H new ATOM 0 HD22 LEU A 4 2.020 -8.899 -4.428 1.00 10.00 H new ATOM 0 HD23 LEU A 4 0.515 -8.029 -4.047 1.00 10.00 H new ATOM 73 N VAL A 5 -1.283 -9.872 -7.928 1.00 10.00 N ATOM 74 CA VAL A 5 -1.897 -10.202 -9.212 1.00 10.00 C ATOM 75 C VAL A 5 -0.777 -10.470 -10.219 1.00 10.00 C ATOM 76 O VAL A 5 0.291 -9.855 -10.132 1.00 10.00 O ATOM 77 CB VAL A 5 -2.817 -9.041 -9.668 1.00 10.00 C ATOM 78 CG1 VAL A 5 -3.599 -9.416 -10.935 1.00 10.00 C ATOM 79 CG2 VAL A 5 -3.841 -8.611 -8.600 1.00 10.00 C ATOM 0 H VAL A 5 -0.452 -9.286 -8.010 1.00 10.00 H new ATOM 0 HA VAL A 5 -2.520 -11.093 -9.130 1.00 10.00 H new ATOM 0 HB VAL A 5 -2.140 -8.208 -9.857 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -4.235 -8.582 -11.230 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -2.900 -9.642 -11.740 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -4.218 -10.291 -10.735 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -4.450 -7.795 -8.988 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -4.483 -9.456 -8.350 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -3.315 -8.278 -7.705 1.00 10.00 H new ATOM 89 N GLN A 6 -1.029 -11.371 -11.174 1.00 10.00 N ATOM 90 CA GLN A 6 -0.141 -11.698 -12.282 1.00 10.00 C ATOM 91 C GLN A 6 -1.024 -11.943 -13.513 1.00 10.00 C ATOM 92 O GLN A 6 -1.819 -12.887 -13.498 1.00 10.00 O ATOM 93 CB GLN A 6 0.692 -12.958 -11.969 1.00 10.00 C ATOM 94 CG GLN A 6 1.501 -12.886 -10.665 1.00 10.00 C ATOM 95 CD GLN A 6 2.467 -14.066 -10.524 1.00 10.00 C ATOM 96 OE1 GLN A 6 2.073 -15.228 -10.580 1.00 10.00 O ATOM 97 NE2 GLN A 6 3.751 -13.802 -10.330 1.00 10.00 N ATOM 0 H GLN A 6 -1.894 -11.912 -11.192 1.00 10.00 H new ATOM 0 HA GLN A 6 0.559 -10.881 -12.457 1.00 10.00 H new ATOM 0 HB2 GLN A 6 0.022 -13.816 -11.918 1.00 10.00 H new ATOM 0 HB3 GLN A 6 1.378 -13.138 -12.797 1.00 10.00 H new ATOM 0 HG2 GLN A 6 2.063 -11.952 -10.638 1.00 10.00 H new ATOM 0 HG3 GLN A 6 0.819 -12.872 -9.815 1.00 10.00 H new ATOM 0 HE21 GLN A 6 4.072 -12.835 -10.285 1.00 10.00 H new ATOM 0 HE22 GLN A 6 4.419 -14.566 -10.226 1.00 10.00 H new ATOM 106 N SER A 7 -0.897 -11.118 -14.559 1.00 10.00 N ATOM 107 CA SER A 7 -1.684 -11.236 -15.790 1.00 10.00 C ATOM 108 C SER A 7 -0.921 -10.613 -16.962 1.00 10.00 C ATOM 109 O SER A 7 -0.195 -9.640 -16.755 1.00 10.00 O ATOM 110 CB SER A 7 -3.012 -10.475 -15.671 1.00 10.00 C ATOM 111 OG SER A 7 -3.761 -10.790 -14.519 1.00 10.00 O ATOM 0 H SER A 7 -0.237 -10.341 -14.574 1.00 10.00 H new ATOM 0 HA SER A 7 -1.868 -12.298 -15.954 1.00 10.00 H new ATOM 0 HB2 SER A 7 -2.805 -9.405 -15.674 1.00 10.00 H new ATOM 0 HB3 SER A 7 -3.618 -10.685 -16.552 1.00 10.00 H new ATOM 0 HG SER A 7 -4.589 -10.266 -14.514 1.00 10.00 H new ATOM 117 N PRO A 8 -1.101 -11.086 -18.207 1.00 10.00 N ATOM 118 CA PRO A 8 -0.410 -10.511 -19.359 1.00 10.00 C ATOM 119 C PRO A 8 -0.913 -9.102 -19.713 1.00 10.00 C ATOM 120 O PRO A 8 -0.144 -8.307 -20.256 1.00 10.00 O ATOM 121 CB PRO A 8 -0.637 -11.509 -20.501 1.00 10.00 C ATOM 122 CG PRO A 8 -1.947 -12.203 -20.128 1.00 10.00 C ATOM 123 CD PRO A 8 -1.899 -12.238 -18.602 1.00 10.00 C ATOM 0 HA PRO A 8 0.650 -10.368 -19.150 1.00 10.00 H new ATOM 0 HB2 PRO A 8 -0.713 -11.004 -21.464 1.00 10.00 H new ATOM 0 HB3 PRO A 8 0.184 -12.221 -20.578 1.00 10.00 H new ATOM 0 HG2 PRO A 8 -2.813 -11.650 -20.491 1.00 10.00 H new ATOM 0 HG3 PRO A 8 -2.007 -13.205 -20.552 1.00 10.00 H new ATOM 0 HD2 PRO A 8 -2.901 -12.184 -18.177 1.00 10.00 H new ATOM 0 HD3 PRO A 8 -1.451 -13.166 -18.245 1.00 10.00 H new ATOM 131 N ASN A 9 -2.180 -8.783 -19.416 1.00 10.00 N ATOM 132 CA ASN A 9 -2.794 -7.511 -19.823 1.00 10.00 C ATOM 133 C ASN A 9 -2.260 -6.304 -19.039 1.00 10.00 C ATOM 134 O ASN A 9 -2.220 -5.206 -19.589 1.00 10.00 O ATOM 135 CB ASN A 9 -4.334 -7.577 -19.740 1.00 10.00 C ATOM 136 CG ASN A 9 -4.861 -7.679 -18.314 1.00 10.00 C ATOM 137 OD1 ASN A 9 -4.870 -6.705 -17.570 1.00 10.00 O ATOM 138 ND2 ASN A 9 -5.280 -8.857 -17.888 1.00 10.00 N ATOM 0 H ASN A 9 -2.805 -9.394 -18.891 1.00 10.00 H new ATOM 0 HA ASN A 9 -2.507 -7.360 -20.864 1.00 10.00 H new ATOM 0 HB2 ASN A 9 -4.754 -6.689 -20.212 1.00 10.00 H new ATOM 0 HB3 ASN A 9 -4.684 -8.437 -20.311 1.00 10.00 H new ATOM 0 HD21 ASN A 9 -5.616 -8.963 -16.931 1.00 10.00 H new ATOM 0 HD22 ASN A 9 -5.268 -9.660 -18.516 1.00 10.00 H new ATOM 145 N GLY A 10 -1.833 -6.498 -17.779 1.00 10.00 N ATOM 146 CA GLY A 10 -1.272 -5.449 -16.932 1.00 10.00 C ATOM 147 C GLY A 10 -2.119 -4.177 -16.813 1.00 10.00 C ATOM 148 O GLY A 10 -1.541 -3.095 -16.680 1.00 10.00 O ATOM 0 H GLY A 10 -1.872 -7.408 -17.319 1.00 10.00 H new ATOM 0 HA2 GLY A 10 -1.117 -5.856 -15.933 1.00 10.00 H new ATOM 0 HA3 GLY A 10 -0.291 -5.177 -17.321 1.00 10.00 H new ATOM 152 N ASN A 11 -3.448 -4.279 -16.917 1.00 10.00 N ATOM 153 CA ASN A 11 -4.355 -3.138 -16.981 1.00 10.00 C ATOM 154 C ASN A 11 -4.261 -2.278 -15.717 1.00 10.00 C ATOM 155 O ASN A 11 -4.739 -2.676 -14.653 1.00 10.00 O ATOM 156 CB ASN A 11 -5.794 -3.627 -17.196 1.00 10.00 C ATOM 157 CG ASN A 11 -6.788 -2.471 -17.137 1.00 10.00 C ATOM 158 OD1 ASN A 11 -6.578 -1.424 -17.741 1.00 10.00 O ATOM 159 ND2 ASN A 11 -7.885 -2.633 -16.421 1.00 10.00 N ATOM 0 H ASN A 11 -3.929 -5.177 -16.960 1.00 10.00 H new ATOM 0 HA ASN A 11 -4.060 -2.514 -17.825 1.00 10.00 H new ATOM 0 HB2 ASN A 11 -5.870 -4.126 -18.162 1.00 10.00 H new ATOM 0 HB3 ASN A 11 -6.047 -4.366 -16.435 1.00 10.00 H new ATOM 0 HD21 ASN A 11 -8.573 -1.882 -16.364 1.00 10.00 H new ATOM 0 HD22 ASN A 11 -8.045 -3.510 -15.925 1.00 10.00 H new ATOM 166 N PHE A 12 -3.649 -1.097 -15.833 1.00 10.00 N ATOM 167 CA PHE A 12 -3.587 -0.108 -14.764 1.00 10.00 C ATOM 168 C PHE A 12 -5.004 0.404 -14.469 1.00 10.00 C ATOM 169 O PHE A 12 -5.645 0.987 -15.347 1.00 10.00 O ATOM 170 CB PHE A 12 -2.626 1.018 -15.179 1.00 10.00 C ATOM 171 CG PHE A 12 -2.677 2.270 -14.322 1.00 10.00 C ATOM 172 CD1 PHE A 12 -2.030 2.312 -13.071 1.00 10.00 C ATOM 173 CD2 PHE A 12 -3.354 3.412 -14.795 1.00 10.00 C ATOM 174 CE1 PHE A 12 -2.063 3.490 -12.301 1.00 10.00 C ATOM 175 CE2 PHE A 12 -3.375 4.590 -14.029 1.00 10.00 C ATOM 176 CZ PHE A 12 -2.730 4.630 -12.781 1.00 10.00 C ATOM 0 H PHE A 12 -3.177 -0.800 -16.687 1.00 10.00 H new ATOM 0 HA PHE A 12 -3.201 -0.547 -13.844 1.00 10.00 H new ATOM 0 HB2 PHE A 12 -1.608 0.628 -15.162 1.00 10.00 H new ATOM 0 HB3 PHE A 12 -2.843 1.296 -16.210 1.00 10.00 H new ATOM 0 HD1 PHE A 12 -1.509 1.441 -12.703 1.00 10.00 H new ATOM 0 HD2 PHE A 12 -3.858 3.382 -15.749 1.00 10.00 H new ATOM 0 HE1 PHE A 12 -1.574 3.518 -11.338 1.00 10.00 H new ATOM 0 HE2 PHE A 12 -3.887 5.465 -14.400 1.00 10.00 H new ATOM 0 HZ PHE A 12 -2.747 5.535 -12.192 1.00 10.00 H new ATOM 186 N ALA A 13 -5.492 0.183 -13.242 1.00 10.00 N ATOM 187 CA ALA A 13 -6.867 0.503 -12.843 1.00 10.00 C ATOM 188 C ALA A 13 -7.003 1.841 -12.095 1.00 10.00 C ATOM 189 O ALA A 13 -8.129 2.284 -11.871 1.00 10.00 O ATOM 190 CB ALA A 13 -7.409 -0.640 -11.976 1.00 10.00 C ATOM 0 H ALA A 13 -4.937 -0.227 -12.491 1.00 10.00 H new ATOM 0 HA ALA A 13 -7.449 0.613 -13.758 1.00 10.00 H new ATOM 0 HB1 ALA A 13 -8.431 -0.414 -11.673 1.00 10.00 H new ATOM 0 HB2 ALA A 13 -7.397 -1.568 -12.548 1.00 10.00 H new ATOM 0 HB3 ALA A 13 -6.784 -0.752 -11.090 1.00 10.00 H new ATOM 196 N ALA A 14 -5.885 2.483 -11.727 1.00 10.00 N ATOM 197 CA ALA A 14 -5.763 3.656 -10.852 1.00 10.00 C ATOM 198 C ALA A 14 -6.441 3.507 -9.479 1.00 10.00 C ATOM 199 O ALA A 14 -5.739 3.397 -8.474 1.00 10.00 O ATOM 200 CB ALA A 14 -6.208 4.934 -11.580 1.00 10.00 C ATOM 0 H ALA A 14 -4.973 2.171 -12.060 1.00 10.00 H new ATOM 0 HA ALA A 14 -4.701 3.739 -10.621 1.00 10.00 H new ATOM 0 HB1 ALA A 14 -6.108 5.788 -10.910 1.00 10.00 H new ATOM 0 HB2 ALA A 14 -5.583 5.088 -12.460 1.00 10.00 H new ATOM 0 HB3 ALA A 14 -7.249 4.834 -11.887 1.00 10.00 H new ATOM 206 N SER A 15 -7.773 3.520 -9.405 1.00 10.00 N ATOM 207 CA SER A 15 -8.537 3.427 -8.165 1.00 10.00 C ATOM 208 C SER A 15 -9.993 3.033 -8.444 1.00 10.00 C ATOM 209 O SER A 15 -10.454 3.096 -9.589 1.00 10.00 O ATOM 210 CB SER A 15 -8.452 4.758 -7.392 1.00 10.00 C ATOM 211 OG SER A 15 -8.720 5.886 -8.212 1.00 10.00 O ATOM 0 H SER A 15 -8.365 3.598 -10.232 1.00 10.00 H new ATOM 0 HA SER A 15 -8.103 2.643 -7.545 1.00 10.00 H new ATOM 0 HB2 SER A 15 -9.161 4.739 -6.565 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.457 4.858 -6.957 1.00 10.00 H new ATOM 0 HG SER A 15 -8.655 6.703 -7.675 1.00 10.00 H new ATOM 217 N PHE A 16 -10.717 2.626 -7.397 1.00 10.00 N ATOM 218 CA PHE A 16 -12.120 2.223 -7.432 1.00 10.00 C ATOM 219 C PHE A 16 -12.711 2.384 -6.023 1.00 10.00 C ATOM 220 O PHE A 16 -11.980 2.659 -5.066 1.00 10.00 O ATOM 221 CB PHE A 16 -12.200 0.759 -7.913 1.00 10.00 C ATOM 222 CG PHE A 16 -13.586 0.212 -8.208 1.00 10.00 C ATOM 223 CD1 PHE A 16 -14.408 0.839 -9.165 1.00 10.00 C ATOM 224 CD2 PHE A 16 -14.038 -0.953 -7.558 1.00 10.00 C ATOM 225 CE1 PHE A 16 -15.679 0.313 -9.457 1.00 10.00 C ATOM 226 CE2 PHE A 16 -15.307 -1.483 -7.855 1.00 10.00 C ATOM 227 CZ PHE A 16 -16.130 -0.847 -8.802 1.00 10.00 C ATOM 0 H PHE A 16 -10.319 2.567 -6.460 1.00 10.00 H new ATOM 0 HA PHE A 16 -12.693 2.844 -8.120 1.00 10.00 H new ATOM 0 HB2 PHE A 16 -11.598 0.664 -8.816 1.00 10.00 H new ATOM 0 HB3 PHE A 16 -11.739 0.126 -7.155 1.00 10.00 H new ATOM 0 HD1 PHE A 16 -14.061 1.725 -9.675 1.00 10.00 H new ATOM 0 HD2 PHE A 16 -13.408 -1.441 -6.829 1.00 10.00 H new ATOM 0 HE1 PHE A 16 -16.310 0.801 -10.185 1.00 10.00 H new ATOM 0 HE2 PHE A 16 -15.649 -2.378 -7.356 1.00 10.00 H new ATOM 0 HZ PHE A 16 -17.107 -1.249 -9.026 1.00 10.00 H new ATOM 237 N VAL A 17 -14.018 2.175 -5.870 1.00 10.00 N ATOM 238 CA VAL A 17 -14.704 2.134 -4.582 1.00 10.00 C ATOM 239 C VAL A 17 -15.672 0.950 -4.663 1.00 10.00 C ATOM 240 O VAL A 17 -16.369 0.790 -5.669 1.00 10.00 O ATOM 241 CB VAL A 17 -15.418 3.475 -4.286 1.00 10.00 C ATOM 242 CG1 VAL A 17 -16.101 3.459 -2.909 1.00 10.00 C ATOM 243 CG2 VAL A 17 -14.453 4.673 -4.314 1.00 10.00 C ATOM 0 H VAL A 17 -14.645 2.026 -6.661 1.00 10.00 H new ATOM 0 HA VAL A 17 -14.009 1.999 -3.753 1.00 10.00 H new ATOM 0 HB VAL A 17 -16.160 3.588 -5.077 1.00 10.00 H new ATOM 0 HG11 VAL A 17 -16.592 4.417 -2.735 1.00 10.00 H new ATOM 0 HG12 VAL A 17 -16.842 2.660 -2.880 1.00 10.00 H new ATOM 0 HG13 VAL A 17 -15.354 3.289 -2.134 1.00 10.00 H new ATOM 0 HG21 VAL A 17 -15.004 5.589 -4.100 1.00 10.00 H new ATOM 0 HG22 VAL A 17 -13.677 4.533 -3.562 1.00 10.00 H new ATOM 0 HG23 VAL A 17 -13.994 4.747 -5.300 1.00 10.00 H new ATOM 253 N LEU A 18 -15.698 0.113 -3.626 1.00 10.00 N ATOM 254 CA LEU A 18 -16.444 -1.140 -3.583 1.00 10.00 C ATOM 255 C LEU A 18 -16.949 -1.282 -2.151 1.00 10.00 C ATOM 256 O LEU A 18 -16.146 -1.280 -1.218 1.00 10.00 O ATOM 257 CB LEU A 18 -15.510 -2.300 -3.991 1.00 10.00 C ATOM 258 CG LEU A 18 -16.188 -3.624 -4.397 1.00 10.00 C ATOM 259 CD1 LEU A 18 -15.103 -4.598 -4.879 1.00 10.00 C ATOM 260 CD2 LEU A 18 -16.973 -4.300 -3.266 1.00 10.00 C ATOM 0 H LEU A 18 -15.182 0.297 -2.765 1.00 10.00 H new ATOM 0 HA LEU A 18 -17.286 -1.156 -4.275 1.00 10.00 H new ATOM 0 HB2 LEU A 18 -14.894 -1.964 -4.825 1.00 10.00 H new ATOM 0 HB3 LEU A 18 -14.837 -2.504 -3.158 1.00 10.00 H new ATOM 0 HG LEU A 18 -16.909 -3.378 -5.177 1.00 10.00 H new ATOM 0 HD11 LEU A 18 -15.565 -5.541 -5.171 1.00 10.00 H new ATOM 0 HD12 LEU A 18 -14.583 -4.168 -5.735 1.00 10.00 H new ATOM 0 HD13 LEU A 18 -14.390 -4.776 -4.074 1.00 10.00 H new ATOM 0 HD21 LEU A 18 -17.418 -5.224 -3.634 1.00 10.00 H new ATOM 0 HD22 LEU A 18 -16.299 -4.526 -2.440 1.00 10.00 H new ATOM 0 HD23 LEU A 18 -17.760 -3.631 -2.919 1.00 10.00 H new ATOM 272 N ASP A 19 -18.272 -1.374 -1.989 1.00 10.00 N ATOM 273 CA ASP A 19 -18.974 -1.505 -0.706 1.00 10.00 C ATOM 274 C ASP A 19 -18.484 -0.495 0.345 1.00 10.00 C ATOM 275 O ASP A 19 -18.236 -0.825 1.507 1.00 10.00 O ATOM 276 CB ASP A 19 -18.961 -2.969 -0.231 1.00 10.00 C ATOM 277 CG ASP A 19 -19.845 -3.192 1.011 1.00 10.00 C ATOM 278 OD1 ASP A 19 -20.990 -2.686 1.056 1.00 10.00 O ATOM 279 OD2 ASP A 19 -19.426 -3.934 1.930 1.00 10.00 O ATOM 0 H ASP A 19 -18.913 -1.359 -2.783 1.00 10.00 H new ATOM 0 HA ASP A 19 -20.020 -1.239 -0.860 1.00 10.00 H new ATOM 0 HB2 ASP A 19 -19.306 -3.613 -1.040 1.00 10.00 H new ATOM 0 HB3 ASP A 19 -17.937 -3.265 -0.003 1.00 10.00 H new ATOM 284 N GLY A 20 -18.295 0.757 -0.088 1.00 10.00 N ATOM 285 CA GLY A 20 -17.916 1.873 0.774 1.00 10.00 C ATOM 286 C GLY A 20 -16.440 1.868 1.186 1.00 10.00 C ATOM 287 O GLY A 20 -16.033 2.728 1.971 1.00 10.00 O ATOM 0 H GLY A 20 -18.404 1.024 -1.066 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -18.136 2.808 0.259 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -18.533 1.851 1.672 1.00 10.00 H new ATOM 291 N THR A 21 -15.631 0.941 0.668 1.00 10.00 N ATOM 292 CA THR A 21 -14.190 0.895 0.878 1.00 10.00 C ATOM 293 C THR A 21 -13.544 1.445 -0.397 1.00 10.00 C ATOM 294 O THR A 21 -13.994 1.118 -1.498 1.00 10.00 O ATOM 295 CB THR A 21 -13.789 -0.565 1.172 1.00 10.00 C ATOM 296 OG1 THR A 21 -14.553 -1.070 2.255 1.00 10.00 O ATOM 297 CG2 THR A 21 -12.308 -0.724 1.532 1.00 10.00 C ATOM 0 H THR A 21 -15.973 0.184 0.076 1.00 10.00 H new ATOM 0 HA THR A 21 -13.859 1.495 1.726 1.00 10.00 H new ATOM 0 HB THR A 21 -13.980 -1.119 0.253 1.00 10.00 H new ATOM 0 HG1 THR A 21 -14.293 -1.998 2.434 1.00 10.00 H new ATOM 0 HG21 THR A 21 -12.092 -1.774 1.727 1.00 10.00 H new ATOM 0 HG22 THR A 21 -11.693 -0.375 0.703 1.00 10.00 H new ATOM 0 HG23 THR A 21 -12.085 -0.136 2.422 1.00 10.00 H new ATOM 305 N LYS A 22 -12.519 2.295 -0.273 1.00 10.00 N ATOM 306 CA LYS A 22 -11.756 2.788 -1.422 1.00 10.00 C ATOM 307 C LYS A 22 -10.624 1.806 -1.725 1.00 10.00 C ATOM 308 O LYS A 22 -10.098 1.151 -0.821 1.00 10.00 O ATOM 309 CB LYS A 22 -11.240 4.211 -1.138 1.00 10.00 C ATOM 310 CG LYS A 22 -10.565 4.849 -2.366 1.00 10.00 C ATOM 311 CD LYS A 22 -10.274 6.338 -2.144 1.00 10.00 C ATOM 312 CE LYS A 22 -9.604 6.928 -3.394 1.00 10.00 C ATOM 313 NZ LYS A 22 -9.330 8.380 -3.252 1.00 10.00 N ATOM 0 H LYS A 22 -12.197 2.659 0.624 1.00 10.00 H new ATOM 0 HA LYS A 22 -12.392 2.851 -2.305 1.00 10.00 H new ATOM 0 HB2 LYS A 22 -12.072 4.838 -0.818 1.00 10.00 H new ATOM 0 HB3 LYS A 22 -10.529 4.178 -0.313 1.00 10.00 H new ATOM 0 HG2 LYS A 22 -9.634 4.325 -2.583 1.00 10.00 H new ATOM 0 HG3 LYS A 22 -11.208 4.730 -3.238 1.00 10.00 H new ATOM 0 HD2 LYS A 22 -11.200 6.871 -1.930 1.00 10.00 H new ATOM 0 HD3 LYS A 22 -9.625 6.466 -1.277 1.00 10.00 H new ATOM 0 HE2 LYS A 22 -8.669 6.401 -3.586 1.00 10.00 H new ATOM 0 HE3 LYS A 22 -10.246 6.764 -4.260 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 -8.878 8.734 -4.119 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 -10.224 8.888 -3.095 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 -8.696 8.536 -2.442 1.00 10.00 H new ATOM 327 N TRP A 23 -10.235 1.736 -2.993 1.00 10.00 N ATOM 328 CA TRP A 23 -9.278 0.795 -3.551 1.00 10.00 C ATOM 329 C TRP A 23 -8.375 1.613 -4.495 1.00 10.00 C ATOM 330 O TRP A 23 -8.874 2.520 -5.165 1.00 10.00 O ATOM 331 CB TRP A 23 -10.101 -0.317 -4.243 1.00 10.00 C ATOM 332 CG TRP A 23 -10.909 -1.198 -3.327 1.00 10.00 C ATOM 333 CD1 TRP A 23 -12.157 -0.917 -2.899 1.00 10.00 C ATOM 334 CD2 TRP A 23 -10.578 -2.492 -2.719 1.00 10.00 C ATOM 335 NE1 TRP A 23 -12.593 -1.888 -2.024 1.00 10.00 N ATOM 336 CE2 TRP A 23 -11.663 -2.892 -1.878 1.00 10.00 C ATOM 337 CE3 TRP A 23 -9.485 -3.385 -2.793 1.00 10.00 C ATOM 338 CZ2 TRP A 23 -11.645 -4.086 -1.136 1.00 10.00 C ATOM 339 CZ3 TRP A 23 -9.453 -4.584 -2.057 1.00 10.00 C ATOM 340 CH2 TRP A 23 -10.529 -4.935 -1.225 1.00 10.00 C ATOM 0 H TRP A 23 -10.603 2.374 -3.699 1.00 10.00 H new ATOM 0 HA TRP A 23 -8.630 0.303 -2.826 1.00 10.00 H new ATOM 0 HB2 TRP A 23 -10.778 0.150 -4.959 1.00 10.00 H new ATOM 0 HB3 TRP A 23 -9.419 -0.947 -4.814 1.00 10.00 H new ATOM 0 HD1 TRP A 23 -12.732 -0.054 -3.199 1.00 10.00 H new ATOM 0 HE1 TRP A 23 -13.493 -1.866 -1.544 1.00 10.00 H new ATOM 0 HE3 TRP A 23 -8.650 -3.140 -3.433 1.00 10.00 H new ATOM 0 HZ2 TRP A 23 -12.481 -4.348 -0.504 1.00 10.00 H new ATOM 0 HZ3 TRP A 23 -8.597 -5.238 -2.132 1.00 10.00 H new ATOM 0 HH2 TRP A 23 -10.499 -5.853 -0.657 1.00 10.00 H new ATOM 351 N ILE A 24 -7.058 1.367 -4.528 1.00 10.00 N ATOM 352 CA ILE A 24 -6.067 2.219 -5.194 1.00 10.00 C ATOM 353 C ILE A 24 -4.823 1.417 -5.635 1.00 10.00 C ATOM 354 O ILE A 24 -4.524 0.344 -5.109 1.00 10.00 O ATOM 355 CB ILE A 24 -5.733 3.414 -4.258 1.00 10.00 C ATOM 356 CG1 ILE A 24 -4.909 4.503 -4.983 1.00 10.00 C ATOM 357 CG2 ILE A 24 -5.056 2.964 -2.948 1.00 10.00 C ATOM 358 CD1 ILE A 24 -4.858 5.842 -4.236 1.00 10.00 C ATOM 0 H ILE A 24 -6.644 0.549 -4.081 1.00 10.00 H new ATOM 0 HA ILE A 24 -6.481 2.617 -6.120 1.00 10.00 H new ATOM 0 HB ILE A 24 -6.686 3.863 -3.979 1.00 10.00 H new ATOM 0 HG12 ILE A 24 -3.892 4.139 -5.127 1.00 10.00 H new ATOM 0 HG13 ILE A 24 -5.333 4.666 -5.974 1.00 10.00 H new ATOM 0 HG21 ILE A 24 -4.844 3.836 -2.330 1.00 10.00 H new ATOM 0 HG22 ILE A 24 -5.721 2.290 -2.408 1.00 10.00 H new ATOM 0 HG23 ILE A 24 -4.124 2.447 -3.179 1.00 10.00 H new ATOM 0 HD11 ILE A 24 -4.262 6.555 -4.807 1.00 10.00 H new ATOM 0 HD12 ILE A 24 -5.869 6.230 -4.115 1.00 10.00 H new ATOM 0 HD13 ILE A 24 -4.406 5.694 -3.255 1.00 10.00 H new ATOM 370 N PHE A 25 -4.097 1.931 -6.631 1.00 10.00 N ATOM 371 CA PHE A 25 -2.793 1.446 -7.085 1.00 10.00 C ATOM 372 C PHE A 25 -1.742 1.471 -5.964 1.00 10.00 C ATOM 373 O PHE A 25 -1.828 2.295 -5.049 1.00 10.00 O ATOM 374 CB PHE A 25 -2.370 2.328 -8.276 1.00 10.00 C ATOM 375 CG PHE A 25 -0.971 2.111 -8.833 1.00 10.00 C ATOM 376 CD1 PHE A 25 -0.551 0.827 -9.228 1.00 10.00 C ATOM 377 CD2 PHE A 25 -0.093 3.202 -8.990 1.00 10.00 C ATOM 378 CE1 PHE A 25 0.720 0.636 -9.787 1.00 10.00 C ATOM 379 CE2 PHE A 25 1.186 3.009 -9.544 1.00 10.00 C ATOM 380 CZ PHE A 25 1.594 1.726 -9.948 1.00 10.00 C ATOM 0 H PHE A 25 -4.419 2.736 -7.168 1.00 10.00 H new ATOM 0 HA PHE A 25 -2.869 0.402 -7.388 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -3.084 2.171 -9.084 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -2.456 3.371 -7.972 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -1.213 -0.017 -9.099 1.00 10.00 H new ATOM 0 HD2 PHE A 25 -0.403 4.190 -8.684 1.00 10.00 H new ATOM 0 HE1 PHE A 25 1.029 -0.352 -10.095 1.00 10.00 H new ATOM 0 HE2 PHE A 25 1.856 3.848 -9.659 1.00 10.00 H new ATOM 0 HZ PHE A 25 2.573 1.578 -10.380 1.00 10.00 H new ATOM 390 N LYS A 26 -0.709 0.616 -6.071 1.00 10.00 N ATOM 391 CA LYS A 26 0.490 0.701 -5.237 1.00 10.00 C ATOM 392 C LYS A 26 1.754 0.472 -6.082 1.00 10.00 C ATOM 393 O LYS A 26 2.536 1.416 -6.194 1.00 10.00 O ATOM 394 CB LYS A 26 0.333 -0.204 -3.993 1.00 10.00 C ATOM 395 CG LYS A 26 1.415 0.030 -2.924 1.00 10.00 C ATOM 396 CD LYS A 26 2.641 -0.877 -3.101 1.00 10.00 C ATOM 397 CE LYS A 26 3.885 -0.226 -2.483 1.00 10.00 C ATOM 398 NZ LYS A 26 5.135 -0.893 -2.922 1.00 10.00 N ATOM 0 H LYS A 26 -0.688 -0.153 -6.741 1.00 10.00 H new ATOM 0 HA LYS A 26 0.616 1.707 -4.837 1.00 10.00 H new ATOM 0 HB2 LYS A 26 -0.648 -0.032 -3.550 1.00 10.00 H new ATOM 0 HB3 LYS A 26 0.363 -1.248 -4.306 1.00 10.00 H new ATOM 0 HG2 LYS A 26 1.733 1.072 -2.959 1.00 10.00 H new ATOM 0 HG3 LYS A 26 0.985 -0.139 -1.937 1.00 10.00 H new ATOM 0 HD2 LYS A 26 2.457 -1.843 -2.630 1.00 10.00 H new ATOM 0 HD3 LYS A 26 2.811 -1.066 -4.161 1.00 10.00 H new ATOM 0 HE2 LYS A 26 3.919 0.828 -2.761 1.00 10.00 H new ATOM 0 HE3 LYS A 26 3.814 -0.267 -1.396 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 5.955 -0.382 -2.537 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 5.145 -1.874 -2.577 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 5.183 -0.891 -3.961 1.00 10.00 H new ATOM 412 N SER A 27 1.943 -0.692 -6.724 1.00 10.00 N ATOM 413 CA SER A 27 3.099 -0.959 -7.596 1.00 10.00 C ATOM 414 C SER A 27 2.752 -1.996 -8.673 1.00 10.00 C ATOM 415 O SER A 27 1.959 -2.905 -8.428 1.00 10.00 O ATOM 416 CB SER A 27 4.281 -1.502 -6.773 1.00 10.00 C ATOM 417 OG SER A 27 4.715 -0.600 -5.766 1.00 10.00 O ATOM 0 H SER A 27 1.296 -1.477 -6.653 1.00 10.00 H new ATOM 0 HA SER A 27 3.370 -0.015 -8.070 1.00 10.00 H new ATOM 0 HB2 SER A 27 3.991 -2.445 -6.309 1.00 10.00 H new ATOM 0 HB3 SER A 27 5.114 -1.719 -7.442 1.00 10.00 H new ATOM 0 HG SER A 27 5.693 -0.537 -5.783 1.00 10.00 H new ATOM 423 N LYS A 28 3.389 -1.915 -9.848 1.00 10.00 N ATOM 424 CA LYS A 28 3.299 -2.923 -10.911 1.00 10.00 C ATOM 425 C LYS A 28 4.606 -2.939 -11.704 1.00 10.00 C ATOM 426 O LYS A 28 5.284 -1.912 -11.775 1.00 10.00 O ATOM 427 CB LYS A 28 2.067 -2.673 -11.809 1.00 10.00 C ATOM 428 CG LYS A 28 2.115 -1.364 -12.625 1.00 10.00 C ATOM 429 CD LYS A 28 0.743 -0.949 -13.189 1.00 10.00 C ATOM 430 CE LYS A 28 0.130 -1.923 -14.209 1.00 10.00 C ATOM 431 NZ LYS A 28 0.747 -1.837 -15.560 1.00 10.00 N ATOM 0 H LYS A 28 3.994 -1.130 -10.091 1.00 10.00 H new ATOM 0 HA LYS A 28 3.159 -3.909 -10.469 1.00 10.00 H new ATOM 0 HB2 LYS A 28 1.962 -3.511 -12.498 1.00 10.00 H new ATOM 0 HB3 LYS A 28 1.175 -2.662 -11.183 1.00 10.00 H new ATOM 0 HG2 LYS A 28 2.498 -0.563 -11.992 1.00 10.00 H new ATOM 0 HG3 LYS A 28 2.818 -1.483 -13.449 1.00 10.00 H new ATOM 0 HD2 LYS A 28 0.047 -0.833 -12.358 1.00 10.00 H new ATOM 0 HD3 LYS A 28 0.843 0.029 -13.660 1.00 10.00 H new ATOM 0 HE2 LYS A 28 0.235 -2.941 -13.835 1.00 10.00 H new ATOM 0 HE3 LYS A 28 -0.938 -1.723 -14.293 1.00 10.00 H new ATOM 0 HZ1 LYS A 28 0.099 -2.244 -16.264 1.00 10.00 H new ATOM 0 HZ2 LYS A 28 0.932 -0.841 -15.794 1.00 10.00 H new ATOM 0 HZ3 LYS A 28 1.642 -2.366 -15.567 1.00 10.00 H new ATOM 445 N TYR A 29 4.954 -4.080 -12.298 1.00 10.00 N ATOM 446 CA TYR A 29 6.135 -4.255 -13.141 1.00 10.00 C ATOM 447 C TYR A 29 5.874 -5.383 -14.143 1.00 10.00 C ATOM 448 O TYR A 29 5.022 -6.242 -13.906 1.00 10.00 O ATOM 449 CB TYR A 29 7.377 -4.558 -12.282 1.00 10.00 C ATOM 450 CG TYR A 29 7.379 -5.889 -11.543 1.00 10.00 C ATOM 451 CD1 TYR A 29 6.738 -6.014 -10.294 1.00 10.00 C ATOM 452 CD2 TYR A 29 8.065 -6.995 -12.085 1.00 10.00 C ATOM 453 CE1 TYR A 29 6.783 -7.230 -9.588 1.00 10.00 C ATOM 454 CE2 TYR A 29 8.115 -8.213 -11.386 1.00 10.00 C ATOM 455 CZ TYR A 29 7.477 -8.337 -10.131 1.00 10.00 C ATOM 456 OH TYR A 29 7.552 -9.517 -9.455 1.00 10.00 O ATOM 0 H TYR A 29 4.405 -4.934 -12.203 1.00 10.00 H new ATOM 0 HA TYR A 29 6.330 -3.331 -13.686 1.00 10.00 H new ATOM 0 HB2 TYR A 29 8.255 -4.524 -12.927 1.00 10.00 H new ATOM 0 HB3 TYR A 29 7.488 -3.759 -11.548 1.00 10.00 H new ATOM 0 HD1 TYR A 29 6.209 -5.170 -9.876 1.00 10.00 H new ATOM 0 HD2 TYR A 29 8.555 -6.906 -13.043 1.00 10.00 H new ATOM 0 HE1 TYR A 29 6.288 -7.318 -8.632 1.00 10.00 H new ATOM 0 HE2 TYR A 29 8.642 -9.056 -11.809 1.00 10.00 H new ATOM 0 HH TYR A 29 8.067 -10.163 -9.982 1.00 10.00 H new ATOM 466 N TYR A 30 6.600 -5.393 -15.262 1.00 10.00 N ATOM 467 CA TYR A 30 6.547 -6.489 -16.219 1.00 10.00 C ATOM 468 C TYR A 30 7.603 -7.512 -15.807 1.00 10.00 C ATOM 469 O TYR A 30 8.788 -7.181 -15.713 1.00 10.00 O ATOM 470 CB TYR A 30 6.757 -5.973 -17.645 1.00 10.00 C ATOM 471 CG TYR A 30 6.520 -7.031 -18.707 1.00 10.00 C ATOM 472 CD1 TYR A 30 5.215 -7.500 -18.946 1.00 10.00 C ATOM 473 CD2 TYR A 30 7.592 -7.545 -19.462 1.00 10.00 C ATOM 474 CE1 TYR A 30 4.973 -8.463 -19.940 1.00 10.00 C ATOM 475 CE2 TYR A 30 7.361 -8.509 -20.459 1.00 10.00 C ATOM 476 CZ TYR A 30 6.047 -8.969 -20.706 1.00 10.00 C ATOM 477 OH TYR A 30 5.800 -9.887 -21.684 1.00 10.00 O ATOM 0 H TYR A 30 7.238 -4.642 -15.526 1.00 10.00 H new ATOM 0 HA TYR A 30 5.566 -6.965 -16.214 1.00 10.00 H new ATOM 0 HB2 TYR A 30 6.085 -5.133 -17.823 1.00 10.00 H new ATOM 0 HB3 TYR A 30 7.774 -5.594 -17.741 1.00 10.00 H new ATOM 0 HD1 TYR A 30 4.393 -7.116 -18.360 1.00 10.00 H new ATOM 0 HD2 TYR A 30 8.597 -7.197 -19.274 1.00 10.00 H new ATOM 0 HE1 TYR A 30 3.968 -8.816 -20.118 1.00 10.00 H new ATOM 0 HE2 TYR A 30 8.187 -8.898 -21.036 1.00 10.00 H new ATOM 0 HH TYR A 30 6.642 -10.135 -22.120 1.00 10.00 H new ATOM 487 N ASP A 31 7.179 -8.741 -15.521 1.00 10.00 N ATOM 488 CA ASP A 31 8.058 -9.833 -15.128 1.00 10.00 C ATOM 489 C ASP A 31 8.529 -10.546 -16.391 1.00 10.00 C ATOM 490 O ASP A 31 7.998 -11.592 -16.773 1.00 10.00 O ATOM 491 CB ASP A 31 7.359 -10.785 -14.149 1.00 10.00 C ATOM 492 CG ASP A 31 8.287 -11.921 -13.677 1.00 10.00 C ATOM 493 OD1 ASP A 31 9.524 -11.827 -13.844 1.00 10.00 O ATOM 494 OD2 ASP A 31 7.776 -12.887 -13.067 1.00 10.00 O ATOM 0 H ASP A 31 6.195 -9.008 -15.558 1.00 10.00 H new ATOM 0 HA ASP A 31 8.926 -9.442 -14.596 1.00 10.00 H new ATOM 0 HB2 ASP A 31 7.009 -10.221 -13.284 1.00 10.00 H new ATOM 0 HB3 ASP A 31 6.478 -11.213 -14.628 1.00 10.00 H new ATOM 499 N SER A 32 9.490 -9.938 -17.087 1.00 10.00 N ATOM 500 CA SER A 32 10.017 -10.404 -18.367 1.00 10.00 C ATOM 501 C SER A 32 10.466 -11.874 -18.337 1.00 10.00 C ATOM 502 O SER A 32 10.380 -12.561 -19.356 1.00 10.00 O ATOM 503 CB SER A 32 11.186 -9.498 -18.780 1.00 10.00 C ATOM 504 OG SER A 32 10.884 -8.128 -18.555 1.00 10.00 O ATOM 0 H SER A 32 9.937 -9.080 -16.764 1.00 10.00 H new ATOM 0 HA SER A 32 9.210 -10.349 -19.098 1.00 10.00 H new ATOM 0 HB2 SER A 32 12.078 -9.773 -18.217 1.00 10.00 H new ATOM 0 HB3 SER A 32 11.414 -9.654 -19.834 1.00 10.00 H new ATOM 0 HG SER A 32 11.234 -7.855 -17.681 1.00 10.00 H new ATOM 510 N SER A 33 10.903 -12.374 -17.176 1.00 10.00 N ATOM 511 CA SER A 33 11.325 -13.756 -16.979 1.00 10.00 C ATOM 512 C SER A 33 10.177 -14.765 -17.159 1.00 10.00 C ATOM 513 O SER A 33 10.446 -15.945 -17.398 1.00 10.00 O ATOM 514 CB SER A 33 11.948 -13.888 -15.583 1.00 10.00 C ATOM 515 OG SER A 33 12.901 -12.857 -15.354 1.00 10.00 O ATOM 0 H SER A 33 10.973 -11.810 -16.329 1.00 10.00 H new ATOM 0 HA SER A 33 12.060 -13.997 -17.747 1.00 10.00 H new ATOM 0 HB2 SER A 33 11.166 -13.841 -14.825 1.00 10.00 H new ATOM 0 HB3 SER A 33 12.429 -14.861 -15.485 1.00 10.00 H new ATOM 0 HG SER A 33 13.284 -12.959 -14.458 1.00 10.00 H new ATOM 521 N LYS A 34 8.913 -14.326 -17.073 1.00 10.00 N ATOM 522 CA LYS A 34 7.724 -15.171 -17.238 1.00 10.00 C ATOM 523 C LYS A 34 6.776 -14.624 -18.312 1.00 10.00 C ATOM 524 O LYS A 34 5.957 -15.385 -18.830 1.00 10.00 O ATOM 525 CB LYS A 34 6.987 -15.317 -15.897 1.00 10.00 C ATOM 526 CG LYS A 34 7.794 -15.964 -14.756 1.00 10.00 C ATOM 527 CD LYS A 34 8.141 -17.439 -15.019 1.00 10.00 C ATOM 528 CE LYS A 34 8.918 -18.071 -13.853 1.00 10.00 C ATOM 529 NZ LYS A 34 8.098 -18.238 -12.625 1.00 10.00 N ATOM 0 H LYS A 34 8.685 -13.350 -16.882 1.00 10.00 H new ATOM 0 HA LYS A 34 8.061 -16.152 -17.571 1.00 10.00 H new ATOM 0 HB2 LYS A 34 6.663 -14.328 -15.572 1.00 10.00 H new ATOM 0 HB3 LYS A 34 6.087 -15.909 -16.061 1.00 10.00 H new ATOM 0 HG2 LYS A 34 8.716 -15.402 -14.608 1.00 10.00 H new ATOM 0 HG3 LYS A 34 7.224 -15.891 -13.830 1.00 10.00 H new ATOM 0 HD2 LYS A 34 7.223 -18.002 -15.188 1.00 10.00 H new ATOM 0 HD3 LYS A 34 8.734 -17.514 -15.931 1.00 10.00 H new ATOM 0 HE2 LYS A 34 9.298 -19.044 -14.163 1.00 10.00 H new ATOM 0 HE3 LYS A 34 9.783 -17.450 -13.622 1.00 10.00 H new ATOM 0 HZ1 LYS A 34 8.668 -18.699 -11.887 1.00 10.00 H new ATOM 0 HZ2 LYS A 34 7.784 -17.306 -12.288 1.00 10.00 H new ATOM 0 HZ3 LYS A 34 7.268 -18.826 -12.839 1.00 10.00 H new ATOM 543 N GLY A 35 6.907 -13.352 -18.696 1.00 10.00 N ATOM 544 CA GLY A 35 6.218 -12.783 -19.844 1.00 10.00 C ATOM 545 C GLY A 35 4.809 -12.301 -19.500 1.00 10.00 C ATOM 546 O GLY A 35 3.898 -12.461 -20.316 1.00 10.00 O ATOM 0 H GLY A 35 7.504 -12.684 -18.208 1.00 10.00 H new ATOM 0 HA2 GLY A 35 6.799 -11.948 -20.235 1.00 10.00 H new ATOM 0 HA3 GLY A 35 6.160 -13.530 -20.636 1.00 10.00 H new ATOM 550 N TYR A 36 4.607 -11.742 -18.303 1.00 10.00 N ATOM 551 CA TYR A 36 3.348 -11.124 -17.897 1.00 10.00 C ATOM 552 C TYR A 36 3.628 -9.986 -16.914 1.00 10.00 C ATOM 553 O TYR A 36 4.721 -9.899 -16.350 1.00 10.00 O ATOM 554 CB TYR A 36 2.380 -12.173 -17.316 1.00 10.00 C ATOM 555 CG TYR A 36 2.942 -13.184 -16.327 1.00 10.00 C ATOM 556 CD1 TYR A 36 3.413 -12.770 -15.065 1.00 10.00 C ATOM 557 CD2 TYR A 36 2.931 -14.556 -16.647 1.00 10.00 C ATOM 558 CE1 TYR A 36 3.877 -13.716 -14.134 1.00 10.00 C ATOM 559 CE2 TYR A 36 3.372 -15.511 -15.713 1.00 10.00 C ATOM 560 CZ TYR A 36 3.848 -15.094 -14.448 1.00 10.00 C ATOM 561 OH TYR A 36 4.277 -16.003 -13.529 1.00 10.00 O ATOM 0 H TYR A 36 5.326 -11.707 -17.581 1.00 10.00 H new ATOM 0 HA TYR A 36 2.856 -10.699 -18.772 1.00 10.00 H new ATOM 0 HB2 TYR A 36 1.565 -11.641 -16.825 1.00 10.00 H new ATOM 0 HB3 TYR A 36 1.945 -12.725 -18.149 1.00 10.00 H new ATOM 0 HD1 TYR A 36 3.418 -11.720 -14.812 1.00 10.00 H new ATOM 0 HD2 TYR A 36 2.581 -14.877 -17.617 1.00 10.00 H new ATOM 0 HE1 TYR A 36 4.256 -13.389 -13.177 1.00 10.00 H new ATOM 0 HE2 TYR A 36 3.347 -16.562 -15.962 1.00 10.00 H new ATOM 0 HH TYR A 36 4.192 -16.907 -13.898 1.00 10.00 H new ATOM 571 N TRP A 37 2.652 -9.099 -16.703 1.00 10.00 N ATOM 572 CA TRP A 37 2.724 -8.105 -15.646 1.00 10.00 C ATOM 573 C TRP A 37 2.449 -8.762 -14.306 1.00 10.00 C ATOM 574 O TRP A 37 1.740 -9.768 -14.216 1.00 10.00 O ATOM 575 CB TRP A 37 1.730 -6.967 -15.899 1.00 10.00 C ATOM 576 CG TRP A 37 2.140 -5.988 -16.956 1.00 10.00 C ATOM 577 CD1 TRP A 37 1.923 -6.107 -18.284 1.00 10.00 C ATOM 578 CD2 TRP A 37 2.830 -4.714 -16.781 1.00 10.00 C ATOM 579 NE1 TRP A 37 2.433 -5.006 -18.940 1.00 10.00 N ATOM 580 CE2 TRP A 37 3.010 -4.113 -18.062 1.00 10.00 C ATOM 581 CE3 TRP A 37 3.317 -4.005 -15.662 1.00 10.00 C ATOM 582 CZ2 TRP A 37 3.651 -2.875 -18.222 1.00 10.00 C ATOM 583 CZ3 TRP A 37 3.984 -2.773 -15.815 1.00 10.00 C ATOM 584 CH2 TRP A 37 4.148 -2.206 -17.091 1.00 10.00 C ATOM 0 H TRP A 37 1.798 -9.055 -17.259 1.00 10.00 H new ATOM 0 HA TRP A 37 3.727 -7.678 -15.635 1.00 10.00 H new ATOM 0 HB2 TRP A 37 0.770 -7.400 -16.180 1.00 10.00 H new ATOM 0 HB3 TRP A 37 1.575 -6.426 -14.965 1.00 10.00 H new ATOM 0 HD1 TRP A 37 1.425 -6.939 -18.760 1.00 10.00 H new ATOM 0 HE1 TRP A 37 2.389 -4.869 -19.950 1.00 10.00 H new ATOM 0 HE3 TRP A 37 3.176 -4.413 -14.672 1.00 10.00 H new ATOM 0 HZ2 TRP A 37 3.761 -2.441 -19.205 1.00 10.00 H new ATOM 0 HZ3 TRP A 37 4.372 -2.261 -14.947 1.00 10.00 H new ATOM 0 HH2 TRP A 37 4.655 -1.259 -17.201 1.00 10.00 H new ATOM 595 N VAL A 38 2.977 -8.147 -13.248 1.00 10.00 N ATOM 596 CA VAL A 38 2.810 -8.519 -11.858 1.00 10.00 C ATOM 597 C VAL A 38 2.603 -7.202 -11.102 1.00 10.00 C ATOM 598 O VAL A 38 3.070 -6.151 -11.553 1.00 10.00 O ATOM 599 CB VAL A 38 4.069 -9.286 -11.382 1.00 10.00 C ATOM 600 CG1 VAL A 38 3.986 -9.687 -9.902 1.00 10.00 C ATOM 601 CG2 VAL A 38 4.317 -10.549 -12.224 1.00 10.00 C ATOM 0 H VAL A 38 3.570 -7.324 -13.354 1.00 10.00 H new ATOM 0 HA VAL A 38 1.962 -9.183 -11.688 1.00 10.00 H new ATOM 0 HB VAL A 38 4.901 -8.594 -11.511 1.00 10.00 H new ATOM 0 HG11 VAL A 38 4.893 -10.222 -9.618 1.00 10.00 H new ATOM 0 HG12 VAL A 38 3.885 -8.792 -9.288 1.00 10.00 H new ATOM 0 HG13 VAL A 38 3.121 -10.332 -9.748 1.00 10.00 H new ATOM 0 HG21 VAL A 38 5.208 -11.060 -11.860 1.00 10.00 H new ATOM 0 HG22 VAL A 38 3.458 -11.215 -12.142 1.00 10.00 H new ATOM 0 HG23 VAL A 38 4.460 -10.268 -13.267 1.00 10.00 H new ATOM 611 N GLY A 39 1.929 -7.231 -9.954 1.00 10.00 N ATOM 612 CA GLY A 39 1.817 -6.045 -9.126 1.00 10.00 C ATOM 613 C GLY A 39 1.391 -6.347 -7.701 1.00 10.00 C ATOM 614 O GLY A 39 0.916 -7.444 -7.386 1.00 10.00 O ATOM 0 H GLY A 39 1.459 -8.057 -9.584 1.00 10.00 H new ATOM 0 HA2 GLY A 39 2.777 -5.530 -9.109 1.00 10.00 H new ATOM 0 HA3 GLY A 39 1.097 -5.362 -9.577 1.00 10.00 H new ATOM 618 N ILE A 40 1.558 -5.327 -6.864 1.00 10.00 N ATOM 619 CA ILE A 40 1.085 -5.243 -5.495 1.00 10.00 C ATOM 620 C ILE A 40 0.041 -4.144 -5.599 1.00 10.00 C ATOM 621 O ILE A 40 0.370 -3.016 -5.973 1.00 10.00 O ATOM 622 CB ILE A 40 2.222 -4.860 -4.515 1.00 10.00 C ATOM 623 CG1 ILE A 40 3.448 -5.798 -4.631 1.00 10.00 C ATOM 624 CG2 ILE A 40 1.667 -4.848 -3.077 1.00 10.00 C ATOM 625 CD1 ILE A 40 4.640 -5.368 -3.767 1.00 10.00 C ATOM 0 H ILE A 40 2.060 -4.486 -7.147 1.00 10.00 H new ATOM 0 HA ILE A 40 0.700 -6.185 -5.103 1.00 10.00 H new ATOM 0 HB ILE A 40 2.578 -3.864 -4.780 1.00 10.00 H new ATOM 0 HG12 ILE A 40 3.150 -6.807 -4.346 1.00 10.00 H new ATOM 0 HG13 ILE A 40 3.764 -5.841 -5.673 1.00 10.00 H new ATOM 0 HG21 ILE A 40 2.463 -4.579 -2.382 1.00 10.00 H new ATOM 0 HG22 ILE A 40 0.860 -4.119 -3.005 1.00 10.00 H new ATOM 0 HG23 ILE A 40 1.285 -5.838 -2.826 1.00 10.00 H new ATOM 0 HD11 ILE A 40 5.460 -6.073 -3.901 1.00 10.00 H new ATOM 0 HD12 ILE A 40 4.966 -4.372 -4.066 1.00 10.00 H new ATOM 0 HD13 ILE A 40 4.343 -5.353 -2.718 1.00 10.00 H new ATOM 637 N TYR A 41 -1.219 -4.475 -5.354 1.00 10.00 N ATOM 638 CA TYR A 41 -2.318 -3.646 -5.807 1.00 10.00 C ATOM 639 C TYR A 41 -3.394 -3.677 -4.739 1.00 10.00 C ATOM 640 O TYR A 41 -3.692 -4.735 -4.196 1.00 10.00 O ATOM 641 CB TYR A 41 -2.834 -4.203 -7.150 1.00 10.00 C ATOM 642 CG TYR A 41 -2.805 -3.211 -8.295 1.00 10.00 C ATOM 643 CD1 TYR A 41 -3.605 -2.057 -8.233 1.00 10.00 C ATOM 644 CD2 TYR A 41 -2.019 -3.453 -9.439 1.00 10.00 C ATOM 645 CE1 TYR A 41 -3.648 -1.163 -9.317 1.00 10.00 C ATOM 646 CE2 TYR A 41 -2.063 -2.568 -10.531 1.00 10.00 C ATOM 647 CZ TYR A 41 -2.878 -1.417 -10.471 1.00 10.00 C ATOM 648 OH TYR A 41 -2.858 -0.507 -11.482 1.00 10.00 O ATOM 0 H TYR A 41 -1.502 -5.312 -4.844 1.00 10.00 H new ATOM 0 HA TYR A 41 -2.008 -2.613 -5.966 1.00 10.00 H new ATOM 0 HB2 TYR A 41 -2.234 -5.071 -7.423 1.00 10.00 H new ATOM 0 HB3 TYR A 41 -3.858 -4.552 -7.015 1.00 10.00 H new ATOM 0 HD1 TYR A 41 -4.190 -1.856 -7.348 1.00 10.00 H new ATOM 0 HD2 TYR A 41 -1.380 -4.322 -9.477 1.00 10.00 H new ATOM 0 HE1 TYR A 41 -4.270 -0.282 -9.266 1.00 10.00 H new ATOM 0 HE2 TYR A 41 -1.474 -2.769 -11.414 1.00 10.00 H new ATOM 0 HH TYR A 41 -2.203 0.193 -11.279 1.00 10.00 H new ATOM 658 N GLU A 42 -4.029 -2.541 -4.472 1.00 10.00 N ATOM 659 CA GLU A 42 -5.190 -2.468 -3.602 1.00 10.00 C ATOM 660 C GLU A 42 -6.394 -2.093 -4.466 1.00 10.00 C ATOM 661 O GLU A 42 -7.230 -1.329 -4.015 1.00 10.00 O ATOM 662 CB GLU A 42 -4.907 -1.514 -2.418 1.00 10.00 C ATOM 663 CG GLU A 42 -5.890 -1.708 -1.253 1.00 10.00 C ATOM 664 CD GLU A 42 -5.400 -1.062 0.053 1.00 10.00 C ATOM 665 OE1 GLU A 42 -5.135 0.161 0.088 1.00 10.00 O ATOM 666 OE2 GLU A 42 -5.322 -1.784 1.073 1.00 10.00 O ATOM 0 H GLU A 42 -3.748 -1.640 -4.858 1.00 10.00 H new ATOM 0 HA GLU A 42 -5.419 -3.425 -3.132 1.00 10.00 H new ATOM 0 HB2 GLU A 42 -3.890 -1.676 -2.061 1.00 10.00 H new ATOM 0 HB3 GLU A 42 -4.962 -0.483 -2.766 1.00 10.00 H new ATOM 0 HG2 GLU A 42 -6.856 -1.282 -1.524 1.00 10.00 H new ATOM 0 HG3 GLU A 42 -6.047 -2.774 -1.089 1.00 10.00 H new ATOM 673 N VAL A 43 -6.488 -2.586 -5.713 1.00 10.00 N ATOM 674 CA VAL A 43 -7.705 -2.488 -6.530 1.00 10.00 C ATOM 675 C VAL A 43 -7.761 -3.588 -7.597 1.00 10.00 C ATOM 676 O VAL A 43 -8.816 -4.195 -7.783 1.00 10.00 O ATOM 677 CB VAL A 43 -7.885 -1.069 -7.136 1.00 10.00 C ATOM 678 CG1 VAL A 43 -6.712 -0.537 -7.963 1.00 10.00 C ATOM 679 CG2 VAL A 43 -9.154 -0.963 -7.985 1.00 10.00 C ATOM 0 H VAL A 43 -5.719 -3.064 -6.182 1.00 10.00 H new ATOM 0 HA VAL A 43 -8.553 -2.650 -5.865 1.00 10.00 H new ATOM 0 HB VAL A 43 -7.952 -0.442 -6.247 1.00 10.00 H new ATOM 0 HG11 VAL A 43 -6.951 0.460 -8.334 1.00 10.00 H new ATOM 0 HG12 VAL A 43 -5.820 -0.487 -7.339 1.00 10.00 H new ATOM 0 HG13 VAL A 43 -6.529 -1.204 -8.806 1.00 10.00 H new ATOM 0 HG21 VAL A 43 -9.239 0.046 -8.388 1.00 10.00 H new ATOM 0 HG22 VAL A 43 -9.104 -1.679 -8.806 1.00 10.00 H new ATOM 0 HG23 VAL A 43 -10.025 -1.181 -7.367 1.00 10.00 H new ATOM 689 N TRP A 44 -6.651 -3.848 -8.299 1.00 10.00 N ATOM 690 CA TRP A 44 -6.632 -4.788 -9.414 1.00 10.00 C ATOM 691 C TRP A 44 -6.879 -6.222 -8.922 1.00 10.00 C ATOM 692 O TRP A 44 -6.690 -6.528 -7.740 1.00 10.00 O ATOM 693 CB TRP A 44 -5.300 -4.643 -10.169 1.00 10.00 C ATOM 694 CG TRP A 44 -5.214 -5.233 -11.544 1.00 10.00 C ATOM 695 CD1 TRP A 44 -6.174 -5.180 -12.496 1.00 10.00 C ATOM 696 CD2 TRP A 44 -4.074 -5.892 -12.178 1.00 10.00 C ATOM 697 NE1 TRP A 44 -5.728 -5.791 -13.647 1.00 10.00 N ATOM 698 CE2 TRP A 44 -4.439 -6.264 -13.507 1.00 10.00 C ATOM 699 CE3 TRP A 44 -2.761 -6.202 -11.765 1.00 10.00 C ATOM 700 CZ2 TRP A 44 -3.556 -6.949 -14.358 1.00 10.00 C ATOM 701 CZ3 TRP A 44 -1.863 -6.878 -12.613 1.00 10.00 C ATOM 702 CH2 TRP A 44 -2.264 -7.264 -13.903 1.00 10.00 C ATOM 0 H TRP A 44 -5.749 -3.413 -8.107 1.00 10.00 H new ATOM 0 HA TRP A 44 -7.441 -4.560 -10.108 1.00 10.00 H new ATOM 0 HB2 TRP A 44 -5.071 -3.580 -10.245 1.00 10.00 H new ATOM 0 HB3 TRP A 44 -4.518 -5.095 -9.560 1.00 10.00 H new ATOM 0 HD1 TRP A 44 -7.146 -4.726 -12.372 1.00 10.00 H new ATOM 0 HE1 TRP A 44 -6.282 -5.883 -14.498 1.00 10.00 H new ATOM 0 HE3 TRP A 44 -2.437 -5.914 -10.776 1.00 10.00 H new ATOM 0 HZ2 TRP A 44 -3.867 -7.231 -15.353 1.00 10.00 H new ATOM 0 HZ3 TRP A 44 -0.863 -7.100 -12.271 1.00 10.00 H new ATOM 0 HH2 TRP A 44 -1.581 -7.802 -14.544 1.00 10.00 H new