USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 233 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ 169:sc=-0.000458 (180deg=-0.133) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 MET CE :methyl -148:sc=-0.00794 (180deg=-0.181) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 13 MET CE :methyl -157:sc= 0 (180deg=-0.772) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0365 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0782 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -22.191 -2.217 -5.463 1.00 0.00 N ATOM 2 CA SER A 1 -21.194 -2.481 -4.393 1.00 0.00 C ATOM 3 C SER A 1 -19.862 -2.936 -4.978 1.00 0.00 C ATOM 4 O SER A 1 -19.176 -3.782 -4.401 1.00 0.00 O ATOM 5 CB SER A 1 -21.756 -3.555 -3.459 1.00 0.00 C ATOM 6 OG SER A 1 -22.288 -4.643 -4.195 1.00 0.00 O ATOM 0 H1 SER A 1 -23.132 -2.092 -5.038 1.00 0.00 H new ATOM 0 H2 SER A 1 -21.926 -1.354 -5.979 1.00 0.00 H new ATOM 0 H3 SER A 1 -22.214 -3.021 -6.122 1.00 0.00 H new ATOM 0 HA SER A 1 -21.010 -1.560 -3.840 1.00 0.00 H new ATOM 0 HB2 SER A 1 -20.969 -3.912 -2.794 1.00 0.00 H new ATOM 0 HB3 SER A 1 -22.534 -3.123 -2.829 1.00 0.00 H new ATOM 0 HG SER A 1 -22.639 -5.316 -3.576 1.00 0.00 H new ATOM 14 N VAL A 2 -19.500 -2.372 -6.125 1.00 0.00 N ATOM 15 CA VAL A 2 -18.250 -2.721 -6.787 1.00 0.00 C ATOM 16 C VAL A 2 -17.093 -1.882 -6.254 1.00 0.00 C ATOM 17 O VAL A 2 -17.151 -0.653 -6.262 1.00 0.00 O ATOM 18 CB VAL A 2 -18.348 -2.526 -8.313 1.00 0.00 C ATOM 19 CG1 VAL A 2 -17.110 -3.077 -9.002 1.00 0.00 C ATOM 20 CG2 VAL A 2 -19.607 -3.187 -8.854 1.00 0.00 C ATOM 0 H VAL A 2 -20.055 -1.671 -6.615 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.063 -3.773 -6.573 1.00 0.00 H new ATOM 0 HB VAL A 2 -18.406 -1.458 -8.522 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -17.197 -2.930 -10.079 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -16.227 -2.555 -8.635 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -17.017 -4.142 -8.787 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -19.660 -3.040 -9.933 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -19.581 -4.254 -8.634 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -20.483 -2.741 -8.383 1.00 0.00 H new ATOM 30 N GLN A 3 -16.045 -2.555 -5.790 1.00 0.00 N ATOM 31 CA GLN A 3 -14.876 -1.870 -5.251 1.00 0.00 C ATOM 32 C GLN A 3 -14.091 -1.179 -6.362 1.00 0.00 C ATOM 33 O GLN A 3 -13.742 -1.797 -7.367 1.00 0.00 O ATOM 34 CB GLN A 3 -13.975 -2.862 -4.512 1.00 0.00 C ATOM 35 CG GLN A 3 -12.720 -2.229 -3.930 1.00 0.00 C ATOM 36 CD GLN A 3 -12.174 -3.001 -2.746 1.00 0.00 C ATOM 37 OE1 GLN A 3 -12.030 -2.460 -1.649 1.00 0.00 O ATOM 38 NE2 GLN A 3 -11.867 -4.275 -2.961 1.00 0.00 N ATOM 0 H GLN A 3 -15.981 -3.573 -5.776 1.00 0.00 H new ATOM 0 HA GLN A 3 -15.220 -1.111 -4.549 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -14.544 -3.327 -3.707 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -13.686 -3.658 -5.198 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -11.955 -2.169 -4.704 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -12.942 -1.207 -3.622 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -12.002 -4.683 -3.886 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -11.496 -4.845 -2.201 1.00 0.00 H new ATOM 47 N ILE A 4 -13.818 0.108 -6.171 1.00 0.00 N ATOM 48 CA ILE A 4 -13.074 0.884 -7.156 1.00 0.00 C ATOM 49 C ILE A 4 -11.679 1.236 -6.642 1.00 0.00 C ATOM 50 O ILE A 4 -10.764 1.485 -7.427 1.00 0.00 O ATOM 51 CB ILE A 4 -13.821 2.183 -7.525 1.00 0.00 C ATOM 52 CG1 ILE A 4 -13.080 2.929 -8.637 1.00 0.00 C ATOM 53 CG2 ILE A 4 -13.985 3.070 -6.301 1.00 0.00 C ATOM 54 CD1 ILE A 4 -13.973 3.825 -9.465 1.00 0.00 C ATOM 0 H ILE A 4 -14.101 0.635 -5.344 1.00 0.00 H new ATOM 0 HA ILE A 4 -12.980 0.262 -8.046 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.813 1.919 -7.891 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -12.287 3.531 -8.193 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -12.600 2.203 -9.293 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -14.514 3.981 -6.580 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -14.556 2.538 -5.540 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.003 3.328 -5.904 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -13.379 4.321 -10.233 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -14.751 3.226 -9.938 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -14.433 4.575 -8.822 1.00 0.00 H new ATOM 66 N LEU A 5 -11.525 1.258 -5.320 1.00 0.00 N ATOM 67 CA LEU A 5 -10.241 1.581 -4.708 1.00 0.00 C ATOM 68 C LEU A 5 -9.169 0.584 -5.134 1.00 0.00 C ATOM 69 O LEU A 5 -8.055 0.967 -5.491 1.00 0.00 O ATOM 70 CB LEU A 5 -10.368 1.593 -3.183 1.00 0.00 C ATOM 71 CG LEU A 5 -9.520 2.650 -2.472 1.00 0.00 C ATOM 72 CD1 LEU A 5 -8.059 2.523 -2.876 1.00 0.00 C ATOM 73 CD2 LEU A 5 -10.042 4.046 -2.781 1.00 0.00 C ATOM 0 H LEU A 5 -12.272 1.056 -4.655 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.944 2.573 -5.048 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.414 1.752 -2.922 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -10.090 0.610 -2.803 1.00 0.00 H new ATOM 0 HG LEU A 5 -9.593 2.485 -1.397 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.472 3.283 -2.360 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -7.691 1.534 -2.604 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.966 2.662 -3.953 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.428 4.786 -2.268 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.998 4.221 -3.856 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -11.074 4.132 -2.441 1.00 0.00 H new ATOM 85 N ARG A 6 -9.516 -0.697 -5.092 1.00 0.00 N ATOM 86 CA ARG A 6 -8.587 -1.755 -5.473 1.00 0.00 C ATOM 87 C ARG A 6 -7.302 -1.676 -4.653 1.00 0.00 C ATOM 88 O ARG A 6 -6.203 -1.597 -5.203 1.00 0.00 O ATOM 89 CB ARG A 6 -8.264 -1.660 -6.967 1.00 0.00 C ATOM 90 CG ARG A 6 -7.294 -2.727 -7.451 1.00 0.00 C ATOM 91 CD ARG A 6 -7.985 -3.751 -8.337 1.00 0.00 C ATOM 92 NE ARG A 6 -8.370 -3.186 -9.628 1.00 0.00 N ATOM 93 CZ ARG A 6 -8.758 -3.917 -10.671 1.00 0.00 C ATOM 94 NH1 ARG A 6 -8.816 -5.239 -10.580 1.00 0.00 N ATOM 95 NH2 ARG A 6 -9.092 -3.322 -11.809 1.00 0.00 N ATOM 0 H ARG A 6 -10.435 -1.029 -4.798 1.00 0.00 H new ATOM 0 HA ARG A 6 -9.063 -2.715 -5.270 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.190 -1.739 -7.536 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.843 -0.677 -7.177 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.481 -2.257 -8.004 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.847 -3.230 -6.593 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.320 -4.600 -8.496 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.871 -4.131 -7.829 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.340 -2.172 -9.737 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.563 -5.702 -9.707 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.114 -5.793 -11.383 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.051 -2.306 -11.884 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.389 -3.881 -12.609 1.00 0.00 H new ATOM 109 N CYS A 7 -7.449 -1.700 -3.332 1.00 0.00 N ATOM 110 CA CYS A 7 -6.301 -1.629 -2.434 1.00 0.00 C ATOM 111 C CYS A 7 -6.596 -2.342 -1.117 1.00 0.00 C ATOM 112 O CYS A 7 -6.991 -1.712 -0.136 1.00 0.00 O ATOM 113 CB CYS A 7 -5.924 -0.172 -2.166 1.00 0.00 C ATOM 114 SG CYS A 7 -5.300 0.717 -3.630 1.00 0.00 S ATOM 0 H CYS A 7 -8.351 -1.768 -2.860 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.462 -2.129 -2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.798 0.353 -1.781 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.164 -0.142 -1.385 1.00 0.00 H new ATOM 119 N PRO A 8 -6.407 -3.672 -1.077 1.00 0.00 N ATOM 120 CA PRO A 8 -6.655 -4.470 0.130 1.00 0.00 C ATOM 121 C PRO A 8 -5.928 -3.913 1.349 1.00 0.00 C ATOM 122 O PRO A 8 -5.237 -2.899 1.264 1.00 0.00 O ATOM 123 CB PRO A 8 -6.107 -5.850 -0.237 1.00 0.00 C ATOM 124 CG PRO A 8 -6.178 -5.907 -1.723 1.00 0.00 C ATOM 125 CD PRO A 8 -5.936 -4.502 -2.201 1.00 0.00 C ATOM 0 HA PRO A 8 -7.709 -4.477 0.406 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.083 -5.975 0.115 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.699 -6.644 0.218 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.429 -6.590 -2.124 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.151 -6.270 -2.054 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.882 -4.327 -2.416 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.488 -4.289 -3.117 1.00 0.00 H new ATOM 133 N ASP A 9 -6.090 -4.585 2.485 1.00 0.00 N ATOM 134 CA ASP A 9 -5.447 -4.158 3.722 1.00 0.00 C ATOM 135 C ASP A 9 -3.931 -4.135 3.570 1.00 0.00 C ATOM 136 O ASP A 9 -3.302 -5.169 3.343 1.00 0.00 O ATOM 137 CB ASP A 9 -5.841 -5.088 4.872 1.00 0.00 C ATOM 138 CG ASP A 9 -5.903 -4.366 6.204 1.00 0.00 C ATOM 139 OD1 ASP A 9 -6.939 -3.728 6.485 1.00 0.00 O ATOM 140 OD2 ASP A 9 -4.917 -4.439 6.966 1.00 0.00 O ATOM 0 H ASP A 9 -6.660 -5.426 2.574 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.786 -3.147 3.947 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.812 -5.534 4.658 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.122 -5.905 4.938 1.00 0.00 H new ATOM 145 N GLY A 10 -3.347 -2.946 3.693 1.00 0.00 N ATOM 146 CA GLY A 10 -1.907 -2.808 3.565 1.00 0.00 C ATOM 147 C GLY A 10 -1.515 -1.773 2.531 1.00 0.00 C ATOM 148 O GLY A 10 -0.453 -1.157 2.630 1.00 0.00 O ATOM 0 H GLY A 10 -3.846 -2.076 3.879 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.484 -2.531 4.531 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.475 -3.771 3.293 1.00 0.00 H new ATOM 152 N MET A 11 -2.373 -1.579 1.534 1.00 0.00 N ATOM 153 CA MET A 11 -2.111 -0.610 0.476 1.00 0.00 C ATOM 154 C MET A 11 -3.108 0.544 0.538 1.00 0.00 C ATOM 155 O MET A 11 -4.316 0.329 0.620 1.00 0.00 O ATOM 156 CB MET A 11 -2.182 -1.286 -0.894 1.00 0.00 C ATOM 157 CG MET A 11 -3.378 -2.209 -1.056 1.00 0.00 C ATOM 158 SD MET A 11 -3.043 -3.887 -0.487 1.00 0.00 S ATOM 159 CE MET A 11 -2.006 -4.496 -1.814 1.00 0.00 C ATOM 0 H MET A 11 -3.256 -2.080 1.437 1.00 0.00 H new ATOM 0 HA MET A 11 -1.108 -0.210 0.624 1.00 0.00 H new ATOM 0 HB2 MET A 11 -2.219 -0.518 -1.667 1.00 0.00 H new ATOM 0 HB3 MET A 11 -1.268 -1.858 -1.056 1.00 0.00 H new ATOM 0 HG2 MET A 11 -4.223 -1.803 -0.500 1.00 0.00 H new ATOM 0 HG3 MET A 11 -3.671 -2.237 -2.106 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.170 -5.566 -1.942 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.257 -3.977 -2.739 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.959 -4.316 -1.569 1.00 0.00 H new ATOM 169 N GLN A 12 -2.591 1.767 0.498 1.00 0.00 N ATOM 170 CA GLN A 12 -3.434 2.955 0.549 1.00 0.00 C ATOM 171 C GLN A 12 -3.155 3.872 -0.638 1.00 0.00 C ATOM 172 O GLN A 12 -2.017 3.992 -1.088 1.00 0.00 O ATOM 173 CB GLN A 12 -3.206 3.713 1.858 1.00 0.00 C ATOM 174 CG GLN A 12 -4.465 4.353 2.418 1.00 0.00 C ATOM 175 CD GLN A 12 -4.679 5.764 1.904 1.00 0.00 C ATOM 176 OE1 GLN A 12 -3.816 6.629 2.055 1.00 0.00 O ATOM 177 NE2 GLN A 12 -5.833 6.003 1.293 1.00 0.00 N ATOM 0 H GLN A 12 -1.592 1.961 0.430 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.474 2.633 0.500 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.797 3.026 2.599 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.457 4.488 1.694 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.327 3.740 2.156 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.406 4.372 3.506 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.520 5.256 1.190 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.033 6.934 0.927 1.00 0.00 H new ATOM 186 N MET A 13 -4.204 4.519 -1.139 1.00 0.00 N ATOM 187 CA MET A 13 -4.071 5.424 -2.273 1.00 0.00 C ATOM 188 C MET A 13 -3.593 6.800 -1.817 1.00 0.00 C ATOM 189 O MET A 13 -3.912 7.245 -0.715 1.00 0.00 O ATOM 190 CB MET A 13 -5.407 5.554 -3.008 1.00 0.00 C ATOM 191 CG MET A 13 -5.261 5.680 -4.516 1.00 0.00 C ATOM 192 SD MET A 13 -6.759 5.206 -5.401 1.00 0.00 S ATOM 193 CE MET A 13 -7.298 6.795 -6.029 1.00 0.00 C ATOM 0 H MET A 13 -5.154 4.432 -0.777 1.00 0.00 H new ATOM 0 HA MET A 13 -3.328 5.007 -2.954 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.023 4.683 -2.782 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.938 6.427 -2.628 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.005 6.709 -4.768 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.433 5.055 -4.850 1.00 0.00 H new ATOM 0 HE1 MET A 13 -8.368 6.762 -6.232 1.00 0.00 H new ATOM 0 HE2 MET A 13 -7.093 7.568 -5.288 1.00 0.00 H new ATOM 0 HE3 MET A 13 -6.761 7.023 -6.950 1.00 0.00 H new ATOM 203 N LEU A 14 -2.827 7.469 -2.672 1.00 0.00 N ATOM 204 CA LEU A 14 -2.305 8.794 -2.356 1.00 0.00 C ATOM 205 C LEU A 14 -3.024 9.869 -3.165 1.00 0.00 C ATOM 206 O LEU A 14 -3.912 9.570 -3.963 1.00 0.00 O ATOM 207 CB LEU A 14 -0.800 8.852 -2.628 1.00 0.00 C ATOM 208 CG LEU A 14 -0.330 8.067 -3.854 1.00 0.00 C ATOM 209 CD1 LEU A 14 0.875 8.743 -4.491 1.00 0.00 C ATOM 210 CD2 LEU A 14 0.003 6.633 -3.469 1.00 0.00 C ATOM 0 H LEU A 14 -2.554 7.116 -3.589 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.482 8.984 -1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.509 9.895 -2.751 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.274 8.475 -1.751 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.139 8.050 -4.585 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.195 8.171 -5.361 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.605 9.753 -4.800 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.690 8.791 -3.768 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.336 6.087 -4.352 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.796 6.632 -2.721 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.884 6.151 -3.058 1.00 0.00 H new ATOM 222 N ARG A 15 -2.634 11.121 -2.953 1.00 0.00 N ATOM 223 CA ARG A 15 -3.241 12.242 -3.661 1.00 0.00 C ATOM 224 C ARG A 15 -3.062 12.098 -5.169 1.00 0.00 C ATOM 225 O ARG A 15 -3.936 12.475 -5.947 1.00 0.00 O ATOM 226 CB ARG A 15 -2.632 13.563 -3.187 1.00 0.00 C ATOM 227 CG ARG A 15 -3.103 13.990 -1.807 1.00 0.00 C ATOM 228 CD ARG A 15 -1.988 14.659 -1.018 1.00 0.00 C ATOM 229 NE ARG A 15 -0.866 13.755 -0.784 1.00 0.00 N ATOM 230 CZ ARG A 15 0.061 13.951 0.153 1.00 0.00 C ATOM 231 NH1 ARG A 15 0.003 15.018 0.941 1.00 0.00 N ATOM 232 NH2 ARG A 15 1.048 13.078 0.301 1.00 0.00 N ATOM 0 H ARG A 15 -1.900 11.385 -2.296 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.308 12.242 -3.440 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.546 13.470 -3.178 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.879 14.346 -3.904 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.943 14.677 -1.905 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.465 13.120 -1.260 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.638 15.538 -1.559 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.379 15.007 -0.062 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.787 12.925 -1.372 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.754 15.693 0.831 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.715 15.163 1.657 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.097 12.257 -0.302 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.758 13.228 1.018 1.00 0.00 H new ATOM 246 N SER A 16 -1.923 11.545 -5.573 1.00 0.00 N ATOM 247 CA SER A 16 -1.628 11.352 -6.987 1.00 0.00 C ATOM 248 C SER A 16 -2.615 10.373 -7.618 1.00 0.00 C ATOM 249 O SER A 16 -2.934 10.475 -8.803 1.00 0.00 O ATOM 250 CB SER A 16 -0.198 10.839 -7.167 1.00 0.00 C ATOM 251 OG SER A 16 0.706 11.910 -7.367 1.00 0.00 O ATOM 0 H SER A 16 -1.190 11.223 -4.941 1.00 0.00 H new ATOM 0 HA SER A 16 -1.726 12.315 -7.488 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.100 10.267 -6.288 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.156 10.160 -8.019 1.00 0.00 H new ATOM 0 HG SER A 16 1.613 11.556 -7.478 1.00 0.00 H new ATOM 257 N GLY A 17 -3.096 9.428 -6.818 1.00 0.00 N ATOM 258 CA GLY A 17 -4.043 8.445 -7.316 1.00 0.00 C ATOM 259 C GLY A 17 -3.525 7.025 -7.190 1.00 0.00 C ATOM 260 O GLY A 17 -4.305 6.082 -7.058 1.00 0.00 O ATOM 0 H GLY A 17 -2.848 9.324 -5.834 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.980 8.537 -6.767 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.265 8.656 -8.362 1.00 0.00 H new ATOM 264 N GLN A 18 -2.206 6.873 -7.231 1.00 0.00 N ATOM 265 CA GLN A 18 -1.585 5.558 -7.121 1.00 0.00 C ATOM 266 C GLN A 18 -1.800 4.968 -5.731 1.00 0.00 C ATOM 267 O GLN A 18 -2.289 5.646 -4.827 1.00 0.00 O ATOM 268 CB GLN A 18 -0.087 5.651 -7.423 1.00 0.00 C ATOM 269 CG GLN A 18 0.249 5.477 -8.894 1.00 0.00 C ATOM 270 CD GLN A 18 1.447 4.575 -9.115 1.00 0.00 C ATOM 271 OE1 GLN A 18 1.312 3.454 -9.609 1.00 0.00 O ATOM 272 NE2 GLN A 18 2.629 5.060 -8.752 1.00 0.00 N ATOM 0 H GLN A 18 -1.546 7.643 -7.340 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.056 4.900 -7.851 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.283 6.619 -7.086 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.439 4.890 -6.846 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.615 5.062 -9.414 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.448 6.454 -9.336 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.694 5.994 -8.347 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.471 4.499 -8.879 1.00 0.00 H new ATOM 281 N CYS A 19 -1.427 3.702 -5.568 1.00 0.00 N ATOM 282 CA CYS A 19 -1.579 3.019 -4.288 1.00 0.00 C ATOM 283 C CYS A 19 -0.245 2.444 -3.818 1.00 0.00 C ATOM 284 O CYS A 19 0.290 1.519 -4.426 1.00 0.00 O ATOM 285 CB CYS A 19 -2.617 1.902 -4.402 1.00 0.00 C ATOM 286 SG CYS A 19 -3.678 1.720 -2.933 1.00 0.00 S ATOM 0 H CYS A 19 -1.018 3.129 -6.306 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.920 3.748 -3.553 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.247 2.094 -5.271 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.102 0.959 -4.584 1.00 0.00 H new ATOM 291 N VAL A 20 0.283 3.001 -2.733 1.00 0.00 N ATOM 292 CA VAL A 20 1.554 2.545 -2.182 1.00 0.00 C ATOM 293 C VAL A 20 1.333 1.618 -0.990 1.00 0.00 C ATOM 294 O VAL A 20 0.481 1.876 -0.140 1.00 0.00 O ATOM 295 CB VAL A 20 2.438 3.728 -1.744 1.00 0.00 C ATOM 296 CG1 VAL A 20 3.813 3.242 -1.315 1.00 0.00 C ATOM 297 CG2 VAL A 20 2.552 4.753 -2.862 1.00 0.00 C ATOM 0 H VAL A 20 -0.149 3.768 -2.218 1.00 0.00 H new ATOM 0 HA VAL A 20 2.064 1.999 -2.975 1.00 0.00 H new ATOM 0 HB VAL A 20 1.967 4.209 -0.887 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.421 4.094 -1.010 1.00 0.00 H new ATOM 0 HG12 VAL A 20 3.710 2.551 -0.478 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.295 2.732 -2.149 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.180 5.581 -2.534 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.997 4.286 -3.740 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.560 5.128 -3.114 1.00 0.00 H new ATOM 307 N ALA A 21 2.109 0.540 -0.934 1.00 0.00 N ATOM 308 CA ALA A 21 2.001 -0.424 0.153 1.00 0.00 C ATOM 309 C ALA A 21 2.873 -0.019 1.336 1.00 0.00 C ATOM 310 O ALA A 21 4.064 0.249 1.179 1.00 0.00 O ATOM 311 CB ALA A 21 2.382 -1.813 -0.333 1.00 0.00 C ATOM 0 H ALA A 21 2.820 0.313 -1.630 1.00 0.00 H new ATOM 0 HA ALA A 21 0.964 -0.440 0.488 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.297 -2.523 0.490 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.714 -2.112 -1.141 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.409 -1.802 -0.697 1.00 0.00 H new ATOM 317 N THR A 22 2.272 0.027 2.520 1.00 0.00 N ATOM 318 CA THR A 22 2.995 0.401 3.732 1.00 0.00 C ATOM 319 C THR A 22 4.062 -0.635 4.068 1.00 0.00 C ATOM 320 O THR A 22 3.763 -1.683 4.642 1.00 0.00 O ATOM 321 CB THR A 22 2.024 0.552 4.903 1.00 0.00 C ATOM 322 OG1 THR A 22 0.775 1.052 4.459 1.00 0.00 O ATOM 323 CG2 THR A 22 2.532 1.482 5.985 1.00 0.00 C ATOM 0 H THR A 22 1.286 -0.190 2.667 1.00 0.00 H new ATOM 0 HA THR A 22 3.487 1.357 3.553 1.00 0.00 H new ATOM 0 HB THR A 22 1.921 -0.448 5.324 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.167 1.140 5.223 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.796 1.545 6.786 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.471 1.097 6.384 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.696 2.474 5.564 1.00 0.00 H new ATOM 331 N THR A 23 5.306 -0.335 3.712 1.00 0.00 N ATOM 332 CA THR A 23 6.418 -1.241 3.978 1.00 0.00 C ATOM 333 C THR A 23 7.655 -0.467 4.421 1.00 0.00 C ATOM 334 O THR A 23 8.785 -0.884 4.163 1.00 0.00 O ATOM 335 CB THR A 23 6.737 -2.069 2.732 1.00 0.00 C ATOM 336 OG1 THR A 23 5.548 -2.538 2.123 1.00 0.00 O ATOM 337 CG2 THR A 23 7.610 -3.271 3.021 1.00 0.00 C ATOM 0 H THR A 23 5.570 0.529 3.238 1.00 0.00 H new ATOM 0 HA THR A 23 6.124 -1.912 4.785 1.00 0.00 H new ATOM 0 HB THR A 23 7.280 -1.396 2.069 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.773 -3.064 1.327 1.00 0.00 H new ATOM 0 HG21 THR A 23 7.798 -3.815 2.095 1.00 0.00 H new ATOM 0 HG22 THR A 23 8.557 -2.939 3.446 1.00 0.00 H new ATOM 0 HG23 THR A 23 7.104 -3.926 3.730 1.00 0.00 H new ATOM 345 N GLU A 24 7.434 0.658 5.091 1.00 0.00 N ATOM 346 CA GLU A 24 8.532 1.489 5.571 1.00 0.00 C ATOM 347 C GLU A 24 9.244 0.831 6.753 1.00 0.00 C ATOM 348 O GLU A 24 10.416 0.472 6.655 1.00 0.00 O ATOM 349 CB GLU A 24 8.017 2.875 5.969 1.00 0.00 C ATOM 350 CG GLU A 24 8.050 3.886 4.834 1.00 0.00 C ATOM 351 CD GLU A 24 8.491 5.262 5.291 1.00 0.00 C ATOM 352 OE1 GLU A 24 8.185 5.630 6.445 1.00 0.00 O ATOM 353 OE2 GLU A 24 9.144 5.971 4.498 1.00 0.00 O ATOM 0 H GLU A 24 6.505 1.016 5.314 1.00 0.00 H new ATOM 0 HA GLU A 24 9.251 1.599 4.759 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.993 2.782 6.332 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.616 3.252 6.798 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.727 3.532 4.056 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.059 3.956 4.386 1.00 0.00 H new ATOM 360 N PRO A 25 8.546 0.666 7.895 1.00 0.00 N ATOM 361 CA PRO A 25 9.117 0.054 9.094 1.00 0.00 C ATOM 362 C PRO A 25 9.962 -1.184 8.781 1.00 0.00 C ATOM 363 O PRO A 25 11.141 -1.239 9.130 1.00 0.00 O ATOM 364 CB PRO A 25 7.891 -0.329 9.942 1.00 0.00 C ATOM 365 CG PRO A 25 6.684 0.086 9.155 1.00 0.00 C ATOM 366 CD PRO A 25 7.151 1.065 8.116 1.00 0.00 C ATOM 0 HA PRO A 25 9.797 0.738 9.601 1.00 0.00 H new ATOM 0 HB2 PRO A 25 7.876 -1.401 10.140 1.00 0.00 H new ATOM 0 HB3 PRO A 25 7.916 0.174 10.909 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.214 -0.778 8.686 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.937 0.541 9.806 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.561 0.996 7.202 1.00 0.00 H new ATOM 0 HD3 PRO A 25 7.076 2.094 8.467 1.00 0.00 H new ATOM 374 N PRO A 26 9.375 -2.196 8.117 1.00 0.00 N ATOM 375 CA PRO A 26 10.093 -3.427 7.767 1.00 0.00 C ATOM 376 C PRO A 26 11.187 -3.185 6.733 1.00 0.00 C ATOM 377 O PRO A 26 11.503 -2.041 6.406 1.00 0.00 O ATOM 378 CB PRO A 26 9.001 -4.330 7.187 1.00 0.00 C ATOM 379 CG PRO A 26 7.947 -3.393 6.709 1.00 0.00 C ATOM 380 CD PRO A 26 7.974 -2.227 7.657 1.00 0.00 C ATOM 0 HA PRO A 26 10.604 -3.856 8.629 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.386 -4.942 6.371 1.00 0.00 H new ATOM 0 HB3 PRO A 26 8.611 -5.013 7.941 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.145 -3.070 5.687 1.00 0.00 H new ATOM 0 HG3 PRO A 26 6.968 -3.873 6.708 1.00 0.00 H new ATOM 0 HD2 PRO A 26 7.693 -1.298 7.160 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.281 -2.367 8.487 1.00 0.00 H new ATOM 388 N PHE A 27 11.763 -4.269 6.222 1.00 0.00 N ATOM 389 CA PHE A 27 12.821 -4.174 5.226 1.00 0.00 C ATOM 390 C PHE A 27 12.680 -5.276 4.178 1.00 0.00 C ATOM 391 O PHE A 27 11.708 -6.031 4.185 1.00 0.00 O ATOM 392 CB PHE A 27 14.193 -4.261 5.899 1.00 0.00 C ATOM 393 CG PHE A 27 14.964 -2.973 5.857 1.00 0.00 C ATOM 394 CD1 PHE A 27 15.198 -2.330 4.651 1.00 0.00 C ATOM 395 CD2 PHE A 27 15.456 -2.406 7.021 1.00 0.00 C ATOM 396 CE1 PHE A 27 15.907 -1.145 4.609 1.00 0.00 C ATOM 397 CE2 PHE A 27 16.166 -1.220 6.985 1.00 0.00 C ATOM 398 CZ PHE A 27 16.392 -0.589 5.778 1.00 0.00 C ATOM 0 H PHE A 27 11.514 -5.223 6.482 1.00 0.00 H new ATOM 0 HA PHE A 27 12.732 -3.210 4.726 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.061 -4.562 6.938 1.00 0.00 H new ATOM 0 HB3 PHE A 27 14.778 -5.042 5.413 1.00 0.00 H new ATOM 0 HD1 PHE A 27 14.822 -2.760 3.735 1.00 0.00 H new ATOM 0 HD2 PHE A 27 15.283 -2.896 7.968 1.00 0.00 H new ATOM 0 HE1 PHE A 27 16.082 -0.653 3.663 1.00 0.00 H new ATOM 0 HE2 PHE A 27 16.543 -0.788 7.900 1.00 0.00 H new ATOM 0 HZ PHE A 27 16.947 0.337 5.747 1.00 0.00 H new ATOM 408 N ASP A 28 13.657 -5.361 3.282 1.00 0.00 N ATOM 409 CA ASP A 28 13.642 -6.370 2.230 1.00 0.00 C ATOM 410 C ASP A 28 13.834 -7.770 2.811 1.00 0.00 C ATOM 411 O ASP A 28 12.953 -8.621 2.696 1.00 0.00 O ATOM 412 CB ASP A 28 14.733 -6.077 1.196 1.00 0.00 C ATOM 413 CG ASP A 28 14.230 -5.213 0.055 1.00 0.00 C ATOM 414 OD1 ASP A 28 13.188 -5.561 -0.537 1.00 0.00 O ATOM 415 OD2 ASP A 28 14.879 -4.190 -0.243 1.00 0.00 O ATOM 0 H ASP A 28 14.469 -4.744 3.263 1.00 0.00 H new ATOM 0 HA ASP A 28 12.669 -6.332 1.740 1.00 0.00 H new ATOM 0 HB2 ASP A 28 15.569 -5.577 1.685 1.00 0.00 H new ATOM 0 HB3 ASP A 28 15.113 -7.017 0.796 1.00 0.00 H new ATOM 420 N PRO A 29 14.992 -8.030 3.444 1.00 0.00 N ATOM 421 CA PRO A 29 15.286 -9.338 4.040 1.00 0.00 C ATOM 422 C PRO A 29 14.284 -9.718 5.127 1.00 0.00 C ATOM 423 O PRO A 29 13.405 -10.552 4.909 1.00 0.00 O ATOM 424 CB PRO A 29 16.692 -9.170 4.632 1.00 0.00 C ATOM 425 CG PRO A 29 16.905 -7.697 4.737 1.00 0.00 C ATOM 426 CD PRO A 29 16.101 -7.078 3.629 1.00 0.00 C ATOM 0 HA PRO A 29 15.223 -10.139 3.303 1.00 0.00 H new ATOM 0 HB2 PRO A 29 16.767 -9.648 5.609 1.00 0.00 H new ATOM 0 HB3 PRO A 29 17.445 -9.631 3.993 1.00 0.00 H new ATOM 0 HG2 PRO A 29 16.580 -7.325 5.709 1.00 0.00 H new ATOM 0 HG3 PRO A 29 17.962 -7.448 4.637 1.00 0.00 H new ATOM 0 HD2 PRO A 29 15.739 -6.086 3.900 1.00 0.00 H new ATOM 0 HD3 PRO A 29 16.690 -6.965 2.719 1.00 0.00 H new ATOM 434 N ASP A 30 14.421 -9.104 6.296 1.00 0.00 N ATOM 435 CA ASP A 30 13.527 -9.378 7.416 1.00 0.00 C ATOM 436 C ASP A 30 13.872 -8.502 8.614 1.00 0.00 C ATOM 437 O ASP A 30 13.130 -7.584 8.962 1.00 0.00 O ATOM 438 CB ASP A 30 13.604 -10.856 7.809 1.00 0.00 C ATOM 439 CG ASP A 30 12.651 -11.206 8.935 1.00 0.00 C ATOM 440 OD1 ASP A 30 11.433 -10.981 8.774 1.00 0.00 O ATOM 441 OD2 ASP A 30 13.121 -11.707 9.978 1.00 0.00 O ATOM 0 H ASP A 30 15.144 -8.412 6.494 1.00 0.00 H new ATOM 0 HA ASP A 30 12.510 -9.146 7.101 1.00 0.00 H new ATOM 0 HB2 ASP A 30 13.376 -11.473 6.939 1.00 0.00 H new ATOM 0 HB3 ASP A 30 14.623 -11.096 8.112 1.00 0.00 H new ATOM 446 N SER A 31 15.003 -8.794 9.244 1.00 0.00 N ATOM 447 CA SER A 31 15.453 -8.035 10.405 1.00 0.00 C ATOM 448 C SER A 31 16.819 -8.524 10.878 1.00 0.00 C ATOM 449 O SER A 31 17.840 -7.894 10.609 1.00 0.00 O ATOM 450 CB SER A 31 14.434 -8.150 11.540 1.00 0.00 C ATOM 451 OG SER A 31 13.871 -9.449 11.592 1.00 0.00 O ATOM 0 H SER A 31 15.627 -9.553 8.970 1.00 0.00 H new ATOM 0 HA SER A 31 15.544 -6.989 10.113 1.00 0.00 H new ATOM 0 HB2 SER A 31 14.917 -7.921 12.490 1.00 0.00 H new ATOM 0 HB3 SER A 31 13.643 -7.413 11.399 1.00 0.00 H new ATOM 0 HG SER A 31 13.224 -9.496 12.327 1.00 0.00 H new ATOM 457 N TYR A 32 16.824 -9.649 11.583 1.00 0.00 N ATOM 458 CA TYR A 32 18.063 -10.224 12.095 1.00 0.00 C ATOM 459 C TYR A 32 18.770 -11.038 11.016 1.00 0.00 C ATOM 460 O TYR A 32 18.133 -11.951 10.452 1.00 0.00 O ATOM 461 CB TYR A 32 17.775 -11.107 13.312 1.00 0.00 C ATOM 462 CG TYR A 32 18.909 -11.152 14.309 1.00 0.00 C ATOM 463 CD1 TYR A 32 20.071 -11.864 14.037 1.00 0.00 C ATOM 464 CD2 TYR A 32 18.819 -10.483 15.523 1.00 0.00 C ATOM 465 CE1 TYR A 32 21.110 -11.908 14.948 1.00 0.00 C ATOM 466 CE2 TYR A 32 19.854 -10.521 16.437 1.00 0.00 C ATOM 467 CZ TYR A 32 20.997 -11.235 16.146 1.00 0.00 C ATOM 468 OH TYR A 32 22.030 -11.276 17.053 1.00 0.00 O ATOM 469 OXT TYR A 32 19.956 -10.756 10.745 1.00 0.00 O ATOM 0 H TYR A 32 15.985 -10.181 11.813 1.00 0.00 H new ATOM 0 HA TYR A 32 18.718 -9.406 12.396 1.00 0.00 H new ATOM 0 HB2 TYR A 32 16.878 -10.741 13.811 1.00 0.00 H new ATOM 0 HB3 TYR A 32 17.560 -12.120 12.972 1.00 0.00 H new ATOM 0 HD1 TYR A 32 20.164 -12.391 13.099 1.00 0.00 H new ATOM 0 HD2 TYR A 32 17.925 -9.924 15.756 1.00 0.00 H new ATOM 0 HE1 TYR A 32 22.006 -12.467 14.722 1.00 0.00 H new ATOM 0 HE2 TYR A 32 19.768 -9.994 17.376 1.00 0.00 H new ATOM 0 HH TYR A 32 21.792 -10.749 17.844 1.00 0.00 H new TER 479 TYR A 32