USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 203 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 4 THR OG1 : rot -130:sc= 1.01 USER MOD Set 1.2: A 7 GLN : amide:sc= 0.234 K(o=1.2,f=-2.4) USER MOD Single : A 9 MET CE :methyl -114:sc= -0.286 (180deg=-0.946) USER MOD Single : A 11 SER OG : rot -74:sc= 1.12 USER MOD Single : A 12 CYS SG : rot 24:sc= -0.16 USER MOD Single : A 14 HIS : no HD1:sc= -0.478 K(o=-0.48,f=-1.4!) USER MOD Single : A 15 THR OG1 : rot -80:sc= 1.2 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.0199 X(o=-0.02,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -179:sc= 0 (180deg=-0.0023) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -80:sc= 1.08 USER MOD Single : A 33 THR OG1 : rot -62:sc= 0.862 USER MOD ----------------------------------------------------------------- ATOM 46 N THR A 4 -2.154 3.372 9.305 1.00 0.39 N ATOM 47 CA THR A 4 -2.520 4.356 8.318 1.00 0.39 C ATOM 48 C THR A 4 -2.322 3.833 6.900 1.00 0.34 C ATOM 49 O THR A 4 -1.562 2.901 6.643 1.00 0.33 O ATOM 50 CB THR A 4 -1.692 5.609 8.552 1.00 0.44 C ATOM 51 OG1 THR A 4 -0.337 5.286 8.364 1.00 0.49 O ATOM 52 CG2 THR A 4 -1.905 6.187 9.956 1.00 0.55 C ATOM 0 HA THR A 4 -3.580 4.586 8.422 1.00 0.39 H new ATOM 0 HB THR A 4 -2.009 6.374 7.843 1.00 0.44 H new ATOM 0 HG1 THR A 4 0.184 5.601 9.132 1.00 0.49 H new ATOM 0 HG21 THR A 4 -1.294 7.081 10.078 1.00 0.55 H new ATOM 0 HG22 THR A 4 -2.956 6.445 10.088 1.00 0.55 H new ATOM 0 HG23 THR A 4 -1.617 5.446 10.702 1.00 0.55 H new ATOM 60 N CYS A 5 -2.958 4.502 5.946 1.00 0.37 N ATOM 61 CA CYS A 5 -2.630 4.348 4.544 1.00 0.36 C ATOM 62 C CYS A 5 -1.113 4.421 4.310 1.00 0.36 C ATOM 63 O CYS A 5 -0.566 3.574 3.609 1.00 0.40 O ATOM 64 CB CYS A 5 -3.385 5.394 3.728 1.00 0.43 C ATOM 65 SG CYS A 5 -2.843 5.474 2.014 1.00 0.49 S ATOM 0 H CYS A 5 -3.713 5.164 6.127 1.00 0.37 H new ATOM 0 HA CYS A 5 -2.944 3.358 4.212 1.00 0.36 H new ATOM 0 HB2 CYS A 5 -4.451 5.169 3.756 1.00 0.43 H new ATOM 0 HB3 CYS A 5 -3.254 6.372 4.191 1.00 0.43 H new ATOM 70 N GLU A 6 -0.420 5.388 4.928 1.00 0.34 N ATOM 71 CA GLU A 6 1.039 5.433 4.886 1.00 0.32 C ATOM 72 C GLU A 6 1.597 4.094 5.346 1.00 0.29 C ATOM 73 O GLU A 6 2.318 3.459 4.592 1.00 0.35 O ATOM 74 CB GLU A 6 1.582 6.541 5.804 1.00 0.38 C ATOM 75 CG GLU A 6 3.108 6.626 5.964 1.00 0.62 C ATOM 76 CD GLU A 6 3.452 7.461 7.181 1.00 2.21 C ATOM 77 OE1 GLU A 6 2.840 8.535 7.342 1.00 3.03 O ATOM 78 OE2 GLU A 6 4.233 6.974 8.023 1.00 3.41 O ATOM 0 H GLU A 6 -0.850 6.145 5.460 1.00 0.34 H new ATOM 0 HA GLU A 6 1.347 5.643 3.862 1.00 0.32 H new ATOM 0 HB2 GLU A 6 1.227 7.499 5.426 1.00 0.38 H new ATOM 0 HB3 GLU A 6 1.144 6.407 6.793 1.00 0.38 H new ATOM 0 HG2 GLU A 6 3.528 5.626 6.068 1.00 0.62 H new ATOM 0 HG3 GLU A 6 3.552 7.067 5.072 1.00 0.62 H new ATOM 85 N GLN A 7 1.292 3.685 6.580 1.00 0.25 N ATOM 86 CA GLN A 7 1.824 2.463 7.162 1.00 0.25 C ATOM 87 C GLN A 7 1.684 1.299 6.190 1.00 0.26 C ATOM 88 O GLN A 7 2.652 0.574 5.971 1.00 0.30 O ATOM 89 CB GLN A 7 1.152 2.145 8.500 1.00 0.33 C ATOM 90 CG GLN A 7 1.791 2.768 9.745 1.00 0.49 C ATOM 91 CD GLN A 7 2.061 4.270 9.684 1.00 0.85 C ATOM 92 OE1 GLN A 7 1.398 5.051 10.360 1.00 2.12 O ATOM 93 NE2 GLN A 7 3.026 4.708 8.893 1.00 0.62 N ATOM 0 H GLN A 7 0.666 4.198 7.201 1.00 0.25 H new ATOM 0 HA GLN A 7 2.885 2.619 7.356 1.00 0.25 H new ATOM 0 HB2 GLN A 7 0.114 2.473 8.448 1.00 0.33 H new ATOM 0 HB3 GLN A 7 1.139 1.063 8.627 1.00 0.33 H new ATOM 0 HG2 GLN A 7 1.142 2.571 10.598 1.00 0.49 H new ATOM 0 HG3 GLN A 7 2.735 2.258 9.938 1.00 0.49 H new ATOM 0 HE21 GLN A 7 3.569 4.047 8.337 1.00 0.62 H new ATOM 0 HE22 GLN A 7 3.227 5.706 8.839 1.00 0.62 H new ATOM 102 N ALA A 8 0.507 1.121 5.589 1.00 0.29 N ATOM 103 CA ALA A 8 0.341 0.039 4.623 1.00 0.34 C ATOM 104 C ALA A 8 1.409 0.127 3.515 1.00 0.37 C ATOM 105 O ALA A 8 2.074 -0.867 3.217 1.00 0.42 O ATOM 106 CB ALA A 8 -1.088 0.020 4.079 1.00 0.36 C ATOM 0 H ALA A 8 -0.322 1.694 5.748 1.00 0.29 H new ATOM 0 HA ALA A 8 0.496 -0.916 5.125 1.00 0.34 H new ATOM 0 HB1 ALA A 8 -1.193 -0.793 3.360 1.00 0.36 H new ATOM 0 HB2 ALA A 8 -1.788 -0.129 4.901 1.00 0.36 H new ATOM 0 HB3 ALA A 8 -1.303 0.969 3.587 1.00 0.36 H new ATOM 112 N MET A 9 1.630 1.316 2.938 1.00 0.35 N ATOM 113 CA MET A 9 2.680 1.493 1.944 1.00 0.35 C ATOM 114 C MET A 9 4.049 1.179 2.505 1.00 0.29 C ATOM 115 O MET A 9 4.818 0.409 1.936 1.00 0.32 O ATOM 116 CB MET A 9 2.764 2.926 1.395 1.00 0.52 C ATOM 117 CG MET A 9 1.500 3.547 0.834 1.00 1.14 C ATOM 118 SD MET A 9 1.762 5.237 0.259 1.00 1.00 S ATOM 119 CE MET A 9 0.099 5.614 -0.274 1.00 0.79 C ATOM 0 H MET A 9 1.096 2.160 3.145 1.00 0.35 H new ATOM 0 HA MET A 9 2.406 0.802 1.147 1.00 0.35 H new ATOM 0 HB2 MET A 9 3.126 3.570 2.196 1.00 0.52 H new ATOM 0 HB3 MET A 9 3.520 2.939 0.610 1.00 0.52 H new ATOM 0 HG2 MET A 9 1.135 2.937 0.008 1.00 1.14 H new ATOM 0 HG3 MET A 9 0.725 3.543 1.600 1.00 1.14 H new ATOM 0 HE1 MET A 9 0.086 5.750 -1.355 1.00 0.79 H new ATOM 0 HE2 MET A 9 -0.565 4.793 -0.003 1.00 0.79 H new ATOM 0 HE3 MET A 9 -0.240 6.530 0.211 1.00 0.79 H new ATOM 129 N ALA A 10 4.354 1.827 3.613 1.00 0.28 N ATOM 130 CA ALA A 10 5.658 1.894 4.220 1.00 0.32 C ATOM 131 C ALA A 10 6.077 0.493 4.655 1.00 0.32 C ATOM 132 O ALA A 10 7.258 0.151 4.618 1.00 0.40 O ATOM 133 CB ALA A 10 5.524 2.851 5.403 1.00 0.32 C ATOM 0 H ALA A 10 3.653 2.349 4.139 1.00 0.28 H new ATOM 0 HA ALA A 10 6.427 2.256 3.537 1.00 0.32 H new ATOM 0 HB1 ALA A 10 6.486 2.944 5.907 1.00 0.32 H new ATOM 0 HB2 ALA A 10 5.206 3.830 5.045 1.00 0.32 H new ATOM 0 HB3 ALA A 10 4.784 2.463 6.103 1.00 0.32 H new ATOM 139 N SER A 11 5.101 -0.347 5.000 1.00 0.29 N ATOM 140 CA SER A 11 5.380 -1.733 5.364 1.00 0.33 C ATOM 141 C SER A 11 5.560 -2.590 4.111 1.00 0.37 C ATOM 142 O SER A 11 6.200 -3.642 4.160 1.00 0.59 O ATOM 143 CB SER A 11 4.307 -2.292 6.300 1.00 0.41 C ATOM 144 OG SER A 11 3.004 -2.166 5.759 1.00 1.74 O ATOM 0 H SER A 11 4.114 -0.092 5.035 1.00 0.29 H new ATOM 0 HA SER A 11 6.318 -1.761 5.918 1.00 0.33 H new ATOM 0 HB2 SER A 11 4.515 -3.343 6.501 1.00 0.41 H new ATOM 0 HB3 SER A 11 4.353 -1.770 7.256 1.00 0.41 H new ATOM 0 HG SER A 11 2.716 -1.231 5.814 1.00 1.74 H new ATOM 150 N CYS A 12 5.012 -2.138 2.980 1.00 0.35 N ATOM 151 CA CYS A 12 4.972 -2.882 1.739 1.00 0.44 C ATOM 152 C CYS A 12 4.181 -4.156 1.960 1.00 0.37 C ATOM 153 O CYS A 12 4.576 -5.229 1.508 1.00 0.70 O ATOM 154 CB CYS A 12 6.343 -3.038 1.072 1.00 0.84 C ATOM 155 SG CYS A 12 6.798 -1.561 0.148 1.00 2.28 S ATOM 0 H CYS A 12 4.575 -1.219 2.911 1.00 0.35 H new ATOM 0 HA CYS A 12 4.437 -2.310 0.981 1.00 0.44 H new ATOM 0 HB2 CYS A 12 7.098 -3.240 1.832 1.00 0.84 H new ATOM 0 HB3 CYS A 12 6.327 -3.897 0.402 1.00 0.84 H new ATOM 0 HG CYS A 12 6.154 -0.536 0.623 1.00 2.28 H new ATOM 160 N GLU A 13 3.041 -4.008 2.639 1.00 0.27 N ATOM 161 CA GLU A 13 2.028 -5.032 2.771 1.00 0.34 C ATOM 162 C GLU A 13 0.859 -4.681 1.860 1.00 0.28 C ATOM 163 O GLU A 13 -0.009 -3.883 2.218 1.00 0.42 O ATOM 164 CB GLU A 13 1.580 -5.158 4.234 1.00 0.51 C ATOM 165 CG GLU A 13 2.153 -6.436 4.841 1.00 1.54 C ATOM 166 CD GLU A 13 1.510 -7.673 4.243 1.00 2.57 C ATOM 167 OE1 GLU A 13 0.775 -7.568 3.239 1.00 4.09 O ATOM 168 OE2 GLU A 13 1.725 -8.754 4.827 1.00 2.87 O ATOM 0 H GLU A 13 2.800 -3.143 3.123 1.00 0.27 H new ATOM 0 HA GLU A 13 2.433 -5.999 2.473 1.00 0.34 H new ATOM 0 HB2 GLU A 13 1.917 -4.291 4.803 1.00 0.51 H new ATOM 0 HB3 GLU A 13 0.492 -5.174 4.291 1.00 0.51 H new ATOM 0 HG2 GLU A 13 3.230 -6.468 4.675 1.00 1.54 H new ATOM 0 HG3 GLU A 13 1.997 -6.429 5.920 1.00 1.54 H new ATOM 175 N HIS A 14 0.815 -5.299 0.685 1.00 0.26 N ATOM 176 CA HIS A 14 -0.307 -5.122 -0.213 1.00 0.26 C ATOM 177 C HIS A 14 -1.558 -5.704 0.437 1.00 0.28 C ATOM 178 O HIS A 14 -2.669 -5.273 0.138 1.00 0.37 O ATOM 179 CB HIS A 14 -0.008 -5.733 -1.587 1.00 0.29 C ATOM 180 CG HIS A 14 -0.723 -7.023 -1.885 1.00 0.33 C ATOM 181 ND1 HIS A 14 -2.075 -7.181 -2.091 1.00 0.40 N ATOM 182 CD2 HIS A 14 -0.149 -8.260 -1.927 1.00 0.41 C ATOM 183 CE1 HIS A 14 -2.310 -8.493 -2.227 1.00 0.52 C ATOM 184 NE2 HIS A 14 -1.166 -9.195 -2.157 1.00 0.53 N ATOM 0 H HIS A 14 1.543 -5.924 0.338 1.00 0.26 H new ATOM 0 HA HIS A 14 -0.483 -4.061 -0.390 1.00 0.26 H new ATOM 0 HB2 HIS A 14 -0.270 -5.005 -2.355 1.00 0.29 H new ATOM 0 HB3 HIS A 14 1.066 -5.905 -1.664 1.00 0.29 H new ATOM 0 HD2 HIS A 14 0.901 -8.479 -1.805 1.00 0.41 H new ATOM 0 HE1 HIS A 14 -3.288 -8.928 -2.373 1.00 0.52 H new ATOM 0 HE2 HIS A 14 -1.060 -10.205 -2.252 1.00 0.53 H new ATOM 192 N THR A 15 -1.438 -6.709 1.304 1.00 0.31 N ATOM 193 CA THR A 15 -2.653 -7.321 1.804 1.00 0.35 C ATOM 194 C THR A 15 -3.409 -6.323 2.692 1.00 0.36 C ATOM 195 O THR A 15 -4.639 -6.383 2.762 1.00 0.54 O ATOM 196 CB THR A 15 -2.379 -8.675 2.470 1.00 0.52 C ATOM 197 OG1 THR A 15 -1.665 -8.532 3.682 1.00 0.85 O ATOM 198 CG2 THR A 15 -1.589 -9.582 1.519 1.00 0.53 C ATOM 0 H THR A 15 -0.561 -7.095 1.655 1.00 0.31 H new ATOM 0 HA THR A 15 -3.310 -7.558 0.967 1.00 0.35 H new ATOM 0 HB THR A 15 -3.345 -9.126 2.697 1.00 0.52 H new ATOM 0 HG1 THR A 15 -0.712 -8.411 3.488 1.00 0.85 H new ATOM 0 HG21 THR A 15 -1.400 -10.540 2.003 1.00 0.53 H new ATOM 0 HG22 THR A 15 -2.165 -9.743 0.607 1.00 0.53 H new ATOM 0 HG23 THR A 15 -0.639 -9.109 1.270 1.00 0.53 H new ATOM 206 N MET A 16 -2.694 -5.384 3.331 1.00 0.27 N ATOM 207 CA MET A 16 -3.250 -4.320 4.140 1.00 0.27 C ATOM 208 C MET A 16 -3.374 -3.014 3.368 1.00 0.26 C ATOM 209 O MET A 16 -3.716 -1.985 3.950 1.00 0.32 O ATOM 210 CB MET A 16 -2.364 -4.136 5.369 1.00 0.34 C ATOM 211 CG MET A 16 -3.033 -4.822 6.556 1.00 0.53 C ATOM 212 SD MET A 16 -3.281 -6.602 6.388 1.00 0.87 S ATOM 213 CE MET A 16 -4.611 -6.798 7.586 1.00 2.09 C ATOM 0 H MET A 16 -1.675 -5.355 3.288 1.00 0.27 H new ATOM 0 HA MET A 16 -4.261 -4.599 4.438 1.00 0.27 H new ATOM 0 HB2 MET A 16 -1.377 -4.563 5.192 1.00 0.34 H new ATOM 0 HB3 MET A 16 -2.220 -3.076 5.576 1.00 0.34 H new ATOM 0 HG2 MET A 16 -2.430 -4.639 7.446 1.00 0.53 H new ATOM 0 HG3 MET A 16 -4.002 -4.352 6.726 1.00 0.53 H new ATOM 0 HE1 MET A 16 -4.910 -7.845 7.630 1.00 2.09 H new ATOM 0 HE2 MET A 16 -4.265 -6.478 8.569 1.00 2.09 H new ATOM 0 HE3 MET A 16 -5.464 -6.190 7.285 1.00 2.09 H new ATOM 223 N CYS A 17 -3.200 -3.034 2.048 1.00 0.30 N ATOM 224 CA CYS A 17 -3.443 -1.840 1.260 1.00 0.32 C ATOM 225 C CYS A 17 -4.878 -1.347 1.433 1.00 0.34 C ATOM 226 O CYS A 17 -5.164 -0.205 1.099 1.00 0.36 O ATOM 227 CB CYS A 17 -3.100 -2.084 -0.208 1.00 0.45 C ATOM 228 SG CYS A 17 -1.622 -1.252 -0.776 1.00 0.85 S ATOM 0 H CYS A 17 -2.898 -3.849 1.515 1.00 0.30 H new ATOM 0 HA CYS A 17 -2.787 -1.050 1.625 1.00 0.32 H new ATOM 0 HB2 CYS A 17 -2.981 -3.156 -0.366 1.00 0.45 H new ATOM 0 HB3 CYS A 17 -3.941 -1.762 -0.822 1.00 0.45 H new ATOM 233 N GLY A 18 -5.776 -2.175 1.983 1.00 0.40 N ATOM 234 CA GLY A 18 -7.109 -1.779 2.409 1.00 0.44 C ATOM 235 C GLY A 18 -7.129 -0.515 3.274 1.00 0.39 C ATOM 236 O GLY A 18 -8.122 0.212 3.255 1.00 0.53 O ATOM 0 H GLY A 18 -5.582 -3.163 2.145 1.00 0.40 H new ATOM 0 HA2 GLY A 18 -7.729 -1.615 1.527 1.00 0.44 H new ATOM 0 HA3 GLY A 18 -7.560 -2.598 2.968 1.00 0.44 H new ATOM 240 N TYR A 19 -6.072 -0.232 4.040 1.00 0.31 N ATOM 241 CA TYR A 19 -6.018 1.006 4.801 1.00 0.33 C ATOM 242 C TYR A 19 -5.987 2.223 3.868 1.00 0.34 C ATOM 243 O TYR A 19 -6.546 3.266 4.198 1.00 0.47 O ATOM 244 CB TYR A 19 -4.857 0.972 5.803 1.00 0.33 C ATOM 245 CG TYR A 19 -5.153 0.137 7.038 1.00 0.48 C ATOM 246 CD1 TYR A 19 -6.111 0.599 7.961 1.00 0.81 C ATOM 247 CD2 TYR A 19 -4.698 -1.191 7.133 1.00 0.95 C ATOM 248 CE1 TYR A 19 -6.542 -0.217 9.018 1.00 1.19 C ATOM 249 CE2 TYR A 19 -5.100 -1.997 8.215 1.00 1.20 C ATOM 250 CZ TYR A 19 -6.042 -1.519 9.137 1.00 1.25 C ATOM 251 OH TYR A 19 -6.568 -2.364 10.063 1.00 1.69 O ATOM 0 H TYR A 19 -5.257 -0.836 4.145 1.00 0.31 H new ATOM 0 HA TYR A 19 -6.930 1.105 5.390 1.00 0.33 H new ATOM 0 HB2 TYR A 19 -3.971 0.575 5.308 1.00 0.33 H new ATOM 0 HB3 TYR A 19 -4.621 1.991 6.110 1.00 0.33 H new ATOM 0 HD1 TYR A 19 -6.519 1.593 7.854 1.00 0.81 H new ATOM 0 HD2 TYR A 19 -4.040 -1.592 6.376 1.00 0.95 H new ATOM 0 HE1 TYR A 19 -7.256 0.158 9.736 1.00 1.19 H new ATOM 0 HE2 TYR A 19 -4.682 -2.986 8.335 1.00 1.20 H new ATOM 0 HH TYR A 19 -6.110 -3.229 10.014 1.00 1.69 H new ATOM 261 N CYS A 20 -5.378 2.117 2.688 1.00 0.30 N ATOM 262 CA CYS A 20 -5.490 3.130 1.641 1.00 0.27 C ATOM 263 C CYS A 20 -6.761 2.859 0.853 1.00 0.37 C ATOM 264 O CYS A 20 -7.189 1.711 0.728 1.00 0.82 O ATOM 265 CB CYS A 20 -4.306 3.059 0.697 1.00 0.26 C ATOM 266 SG CYS A 20 -2.707 3.485 1.396 1.00 0.39 S ATOM 0 H CYS A 20 -4.791 1.323 2.431 1.00 0.30 H new ATOM 0 HA CYS A 20 -5.513 4.119 2.098 1.00 0.27 H new ATOM 0 HB2 CYS A 20 -4.246 2.046 0.298 1.00 0.26 H new ATOM 0 HB3 CYS A 20 -4.499 3.723 -0.146 1.00 0.26 H new ATOM 271 N GLN A 21 -7.399 3.908 0.335 1.00 0.28 N ATOM 272 CA GLN A 21 -8.700 3.784 -0.301 1.00 0.36 C ATOM 273 C GLN A 21 -8.825 4.799 -1.432 1.00 0.69 C ATOM 274 O GLN A 21 -8.056 5.761 -1.498 1.00 0.91 O ATOM 275 CB GLN A 21 -9.829 3.965 0.731 1.00 0.65 C ATOM 276 CG GLN A 21 -9.516 3.377 2.118 1.00 2.25 C ATOM 277 CD GLN A 21 -10.632 3.600 3.124 1.00 2.89 C ATOM 278 OE1 GLN A 21 -11.103 2.661 3.759 1.00 4.23 O ATOM 279 NE2 GLN A 21 -11.059 4.838 3.322 1.00 2.94 N ATOM 0 H GLN A 21 -7.028 4.858 0.346 1.00 0.28 H new ATOM 0 HA GLN A 21 -8.792 2.783 -0.723 1.00 0.36 H new ATOM 0 HB2 GLN A 21 -10.040 5.029 0.839 1.00 0.65 H new ATOM 0 HB3 GLN A 21 -10.736 3.498 0.347 1.00 0.65 H new ATOM 0 HG2 GLN A 21 -9.332 2.307 2.020 1.00 2.25 H new ATOM 0 HG3 GLN A 21 -8.598 3.825 2.497 1.00 2.25 H new ATOM 0 HE21 GLN A 21 -10.658 5.608 2.786 1.00 2.94 H new ATOM 0 HE22 GLN A 21 -11.789 5.022 4.010 1.00 2.94 H new ATOM 288 N GLY A 22 -9.773 4.575 -2.337 1.00 0.82 N ATOM 289 CA GLY A 22 -9.835 5.298 -3.592 1.00 0.95 C ATOM 290 C GLY A 22 -8.552 5.001 -4.378 1.00 0.71 C ATOM 291 O GLY A 22 -8.043 3.878 -4.283 1.00 0.95 O ATOM 0 H GLY A 22 -10.516 3.887 -2.216 1.00 0.82 H new ATOM 0 HA2 GLY A 22 -10.711 4.992 -4.164 1.00 0.95 H new ATOM 0 HA3 GLY A 22 -9.931 6.368 -3.410 1.00 0.95 H new ATOM 295 N PRO A 23 -7.989 5.968 -5.116 1.00 0.43 N ATOM 296 CA PRO A 23 -6.800 5.756 -5.925 1.00 0.59 C ATOM 297 C PRO A 23 -5.599 5.398 -5.056 1.00 0.45 C ATOM 298 O PRO A 23 -4.713 4.664 -5.486 1.00 0.57 O ATOM 299 CB PRO A 23 -6.584 7.060 -6.694 1.00 0.83 C ATOM 300 CG PRO A 23 -7.235 8.113 -5.804 1.00 0.70 C ATOM 301 CD PRO A 23 -8.411 7.353 -5.192 1.00 0.44 C ATOM 0 HA PRO A 23 -6.922 4.917 -6.610 1.00 0.59 H new ATOM 0 HB2 PRO A 23 -5.524 7.264 -6.847 1.00 0.83 H new ATOM 0 HB3 PRO A 23 -7.048 7.026 -7.680 1.00 0.83 H new ATOM 0 HG2 PRO A 23 -6.548 8.479 -5.041 1.00 0.70 H new ATOM 0 HG3 PRO A 23 -7.566 8.979 -6.377 1.00 0.70 H new ATOM 0 HD2 PRO A 23 -8.656 7.742 -4.204 1.00 0.44 H new ATOM 0 HD3 PRO A 23 -9.306 7.456 -5.806 1.00 0.44 H new ATOM 309 N LEU A 24 -5.566 5.877 -3.813 1.00 0.28 N ATOM 310 CA LEU A 24 -4.499 5.540 -2.900 1.00 0.24 C ATOM 311 C LEU A 24 -4.377 4.037 -2.699 1.00 0.18 C ATOM 312 O LEU A 24 -3.266 3.570 -2.465 1.00 0.19 O ATOM 313 CB LEU A 24 -4.669 6.267 -1.567 1.00 0.24 C ATOM 314 CG LEU A 24 -4.095 7.679 -1.609 1.00 0.33 C ATOM 315 CD1 LEU A 24 -4.462 8.362 -0.300 1.00 0.46 C ATOM 316 CD2 LEU A 24 -2.571 7.636 -1.689 1.00 0.30 C ATOM 0 H LEU A 24 -6.273 6.501 -3.424 1.00 0.28 H new ATOM 0 HA LEU A 24 -3.566 5.878 -3.351 1.00 0.24 H new ATOM 0 HB2 LEU A 24 -5.728 6.314 -1.312 1.00 0.24 H new ATOM 0 HB3 LEU A 24 -4.176 5.698 -0.779 1.00 0.24 H new ATOM 0 HG LEU A 24 -4.491 8.205 -2.478 1.00 0.33 H new ATOM 0 HD11 LEU A 24 -4.066 9.377 -0.296 1.00 0.46 H new ATOM 0 HD12 LEU A 24 -5.547 8.395 -0.199 1.00 0.46 H new ATOM 0 HD13 LEU A 24 -4.037 7.803 0.534 1.00 0.46 H new ATOM 0 HD21 LEU A 24 -2.179 8.653 -1.718 1.00 0.30 H new ATOM 0 HD22 LEU A 24 -2.175 7.120 -0.815 1.00 0.30 H new ATOM 0 HD23 LEU A 24 -2.269 7.105 -2.592 1.00 0.30 H new ATOM 328 N TYR A 25 -5.473 3.277 -2.790 1.00 0.18 N ATOM 329 CA TYR A 25 -5.360 1.824 -2.807 1.00 0.17 C ATOM 330 C TYR A 25 -4.422 1.428 -3.941 1.00 0.16 C ATOM 331 O TYR A 25 -3.432 0.744 -3.743 1.00 0.18 O ATOM 332 CB TYR A 25 -6.725 1.163 -3.013 1.00 0.24 C ATOM 333 CG TYR A 25 -6.653 -0.339 -3.219 1.00 0.43 C ATOM 334 CD1 TYR A 25 -6.095 -1.159 -2.226 1.00 1.30 C ATOM 335 CD2 TYR A 25 -7.042 -0.904 -4.446 1.00 2.06 C ATOM 336 CE1 TYR A 25 -5.945 -2.543 -2.443 1.00 1.16 C ATOM 337 CE2 TYR A 25 -6.879 -2.282 -4.668 1.00 2.34 C ATOM 338 CZ TYR A 25 -6.321 -3.100 -3.677 1.00 1.06 C ATOM 339 OH TYR A 25 -6.373 -4.449 -3.847 1.00 1.32 O ATOM 0 H TYR A 25 -6.425 3.637 -2.851 1.00 0.18 H new ATOM 0 HA TYR A 25 -4.968 1.486 -1.848 1.00 0.17 H new ATOM 0 HB2 TYR A 25 -7.354 1.372 -2.148 1.00 0.24 H new ATOM 0 HB3 TYR A 25 -7.211 1.616 -3.877 1.00 0.24 H new ATOM 0 HD1 TYR A 25 -5.778 -0.726 -1.289 1.00 1.30 H new ATOM 0 HD2 TYR A 25 -7.466 -0.279 -5.218 1.00 2.06 H new ATOM 0 HE1 TYR A 25 -5.543 -3.173 -1.664 1.00 1.16 H new ATOM 0 HE2 TYR A 25 -7.186 -2.713 -5.609 1.00 2.34 H new ATOM 0 HH TYR A 25 -6.654 -4.653 -4.764 1.00 1.32 H new ATOM 349 N MET A 26 -4.716 1.869 -5.154 1.00 0.19 N ATOM 350 CA MET A 26 -3.929 1.502 -6.299 1.00 0.21 C ATOM 351 C MET A 26 -2.486 1.993 -6.144 1.00 0.17 C ATOM 352 O MET A 26 -1.555 1.297 -6.556 1.00 0.19 O ATOM 353 CB MET A 26 -4.622 2.050 -7.542 1.00 0.34 C ATOM 354 CG MET A 26 -6.029 1.464 -7.755 1.00 0.82 C ATOM 355 SD MET A 26 -6.175 -0.343 -7.812 1.00 1.97 S ATOM 356 CE MET A 26 -5.027 -0.783 -9.128 1.00 1.93 C ATOM 0 H MET A 26 -5.502 2.486 -5.362 1.00 0.19 H new ATOM 0 HA MET A 26 -3.859 0.418 -6.395 1.00 0.21 H new ATOM 0 HB2 MET A 26 -4.695 3.135 -7.462 1.00 0.34 H new ATOM 0 HB3 MET A 26 -4.009 1.835 -8.417 1.00 0.34 H new ATOM 0 HG2 MET A 26 -6.672 1.830 -6.954 1.00 0.82 H new ATOM 0 HG3 MET A 26 -6.424 1.864 -8.689 1.00 0.82 H new ATOM 0 HE1 MET A 26 -5.037 -1.863 -9.274 1.00 1.93 H new ATOM 0 HE2 MET A 26 -5.327 -0.289 -10.052 1.00 1.93 H new ATOM 0 HE3 MET A 26 -4.021 -0.463 -8.855 1.00 1.93 H new ATOM 366 N THR A 27 -2.274 3.173 -5.562 1.00 0.20 N ATOM 367 CA THR A 27 -0.925 3.699 -5.421 1.00 0.22 C ATOM 368 C THR A 27 -0.143 2.864 -4.413 1.00 0.20 C ATOM 369 O THR A 27 0.929 2.348 -4.725 1.00 0.20 O ATOM 370 CB THR A 27 -0.945 5.192 -5.085 1.00 0.32 C ATOM 371 OG1 THR A 27 -1.095 5.917 -6.290 1.00 0.42 O ATOM 372 CG2 THR A 27 0.371 5.683 -4.470 1.00 0.38 C ATOM 0 H THR A 27 -3.010 3.772 -5.187 1.00 0.20 H new ATOM 0 HA THR A 27 -0.404 3.618 -6.375 1.00 0.22 H new ATOM 0 HB THR A 27 -1.757 5.343 -4.374 1.00 0.32 H new ATOM 0 HG1 THR A 27 -1.112 6.877 -6.094 1.00 0.42 H new ATOM 0 HG21 THR A 27 0.296 6.749 -4.253 1.00 0.38 H new ATOM 0 HG22 THR A 27 0.567 5.138 -3.547 1.00 0.38 H new ATOM 0 HG23 THR A 27 1.187 5.512 -5.172 1.00 0.38 H new ATOM 380 N CYS A 28 -0.678 2.718 -3.201 1.00 0.25 N ATOM 381 CA CYS A 28 -0.087 1.818 -2.227 1.00 0.27 C ATOM 382 C CYS A 28 0.109 0.438 -2.824 1.00 0.22 C ATOM 383 O CYS A 28 1.106 -0.186 -2.491 1.00 0.24 O ATOM 384 CB CYS A 28 -0.904 1.762 -0.938 1.00 0.35 C ATOM 385 SG CYS A 28 -2.333 0.684 -0.935 1.00 1.00 S ATOM 0 H CYS A 28 -1.512 3.209 -2.878 1.00 0.25 H new ATOM 0 HA CYS A 28 0.894 2.212 -1.961 1.00 0.27 H new ATOM 0 HB2 CYS A 28 -0.242 1.451 -0.130 1.00 0.35 H new ATOM 0 HB3 CYS A 28 -1.240 2.772 -0.704 1.00 0.35 H new ATOM 390 N ILE A 29 -0.767 -0.041 -3.711 1.00 0.21 N ATOM 391 CA ILE A 29 -0.543 -1.317 -4.344 1.00 0.22 C ATOM 392 C ILE A 29 0.749 -1.235 -5.131 1.00 0.23 C ATOM 393 O ILE A 29 1.673 -1.979 -4.838 1.00 0.28 O ATOM 394 CB ILE A 29 -1.738 -1.811 -5.173 1.00 0.23 C ATOM 395 CG1 ILE A 29 -2.880 -2.336 -4.287 1.00 0.25 C ATOM 396 CG2 ILE A 29 -1.277 -2.918 -6.128 1.00 0.26 C ATOM 397 CD1 ILE A 29 -2.517 -3.576 -3.471 1.00 0.26 C ATOM 0 H ILE A 29 -1.622 0.437 -3.996 1.00 0.21 H new ATOM 0 HA ILE A 29 -0.443 -2.083 -3.575 1.00 0.22 H new ATOM 0 HB ILE A 29 -2.123 -0.962 -5.737 1.00 0.23 H new ATOM 0 HG12 ILE A 29 -3.190 -1.544 -3.606 1.00 0.25 H new ATOM 0 HG13 ILE A 29 -3.738 -2.568 -4.918 1.00 0.25 H new ATOM 0 HG21 ILE A 29 -2.126 -3.268 -6.716 1.00 0.26 H new ATOM 0 HG22 ILE A 29 -0.510 -2.526 -6.796 1.00 0.26 H new ATOM 0 HG23 ILE A 29 -0.867 -3.748 -5.552 1.00 0.26 H new ATOM 0 HD11 ILE A 29 -3.376 -3.883 -2.874 1.00 0.26 H new ATOM 0 HD12 ILE A 29 -2.236 -4.385 -4.145 1.00 0.26 H new ATOM 0 HD13 ILE A 29 -1.680 -3.346 -2.812 1.00 0.26 H new ATOM 409 N GLY A 30 0.821 -0.309 -6.082 1.00 0.25 N ATOM 410 CA GLY A 30 2.008 -0.067 -6.884 1.00 0.33 C ATOM 411 C GLY A 30 3.275 -0.134 -6.033 1.00 0.38 C ATOM 412 O GLY A 30 4.230 -0.811 -6.399 1.00 0.68 O ATOM 0 H GLY A 30 0.040 0.303 -6.319 1.00 0.25 H new ATOM 0 HA2 GLY A 30 2.065 -0.805 -7.684 1.00 0.33 H new ATOM 0 HA3 GLY A 30 1.936 0.912 -7.357 1.00 0.33 H new ATOM 416 N ILE A 31 3.273 0.548 -4.890 1.00 0.32 N ATOM 417 CA ILE A 31 4.413 0.546 -3.981 1.00 0.37 C ATOM 418 C ILE A 31 4.619 -0.846 -3.371 1.00 0.37 C ATOM 419 O ILE A 31 5.693 -1.426 -3.468 1.00 0.49 O ATOM 420 CB ILE A 31 4.204 1.633 -2.907 1.00 0.39 C ATOM 421 CG1 ILE A 31 4.668 2.981 -3.478 1.00 0.47 C ATOM 422 CG2 ILE A 31 5.013 1.334 -1.635 1.00 0.43 C ATOM 423 CD1 ILE A 31 4.084 4.174 -2.719 1.00 0.50 C ATOM 0 H ILE A 31 2.486 1.113 -4.571 1.00 0.32 H new ATOM 0 HA ILE A 31 5.325 0.781 -4.529 1.00 0.37 H new ATOM 0 HB ILE A 31 3.147 1.657 -2.643 1.00 0.39 H new ATOM 0 HG12 ILE A 31 5.756 3.031 -3.443 1.00 0.47 H new ATOM 0 HG13 ILE A 31 4.379 3.046 -4.527 1.00 0.47 H new ATOM 0 HG21 ILE A 31 4.841 2.121 -0.901 1.00 0.43 H new ATOM 0 HG22 ILE A 31 4.699 0.376 -1.221 1.00 0.43 H new ATOM 0 HG23 ILE A 31 6.074 1.292 -1.880 1.00 0.43 H new ATOM 0 HD11 ILE A 31 4.445 5.101 -3.165 1.00 0.50 H new ATOM 0 HD12 ILE A 31 2.996 4.144 -2.775 1.00 0.50 H new ATOM 0 HD13 ILE A 31 4.395 4.128 -1.675 1.00 0.50 H new ATOM 435 N THR A 32 3.620 -1.363 -2.666 1.00 0.28 N ATOM 436 CA THR A 32 3.749 -2.589 -1.895 1.00 0.26 C ATOM 437 C THR A 32 4.137 -3.766 -2.785 1.00 0.32 C ATOM 438 O THR A 32 5.074 -4.503 -2.480 1.00 0.54 O ATOM 439 CB THR A 32 2.461 -2.845 -1.103 1.00 0.22 C ATOM 440 OG1 THR A 32 1.344 -2.873 -1.962 1.00 0.23 O ATOM 441 CG2 THR A 32 2.235 -1.744 -0.056 1.00 0.31 C ATOM 0 H THR A 32 2.693 -0.940 -2.614 1.00 0.28 H new ATOM 0 HA THR A 32 4.561 -2.474 -1.176 1.00 0.26 H new ATOM 0 HB THR A 32 2.572 -3.809 -0.607 1.00 0.22 H new ATOM 0 HG1 THR A 32 1.068 -1.956 -2.169 1.00 0.23 H new ATOM 0 HG21 THR A 32 1.316 -1.947 0.493 1.00 0.31 H new ATOM 0 HG22 THR A 32 3.075 -1.724 0.638 1.00 0.31 H new ATOM 0 HG23 THR A 32 2.154 -0.778 -0.555 1.00 0.31 H new ATOM 449 N THR A 33 3.425 -3.919 -3.894 1.00 0.27 N ATOM 450 CA THR A 33 3.638 -4.974 -4.855 1.00 0.31 C ATOM 451 C THR A 33 4.826 -4.643 -5.772 1.00 0.40 C ATOM 452 O THR A 33 5.119 -5.422 -6.680 1.00 0.50 O ATOM 453 CB THR A 33 2.319 -5.268 -5.597 1.00 0.28 C ATOM 454 OG1 THR A 33 1.984 -4.258 -6.529 1.00 0.29 O ATOM 455 CG2 THR A 33 1.154 -5.431 -4.623 1.00 0.26 C ATOM 0 H THR A 33 2.663 -3.290 -4.150 1.00 0.27 H new ATOM 0 HA THR A 33 3.920 -5.899 -4.351 1.00 0.31 H new ATOM 0 HB THR A 33 2.487 -6.201 -6.135 1.00 0.28 H new ATOM 0 HG1 THR A 33 1.848 -3.410 -6.057 1.00 0.29 H new ATOM 0 HG21 THR A 33 0.240 -5.637 -5.180 1.00 0.26 H new ATOM 0 HG22 THR A 33 1.360 -6.259 -3.945 1.00 0.26 H new ATOM 0 HG23 THR A 33 1.029 -4.513 -4.048 1.00 0.26 H new ATOM 463 N ASP A 34 5.534 -3.520 -5.563 1.00 0.41 N ATOM 464 CA ASP A 34 6.752 -3.230 -6.317 1.00 0.49 C ATOM 465 C ASP A 34 7.751 -4.360 -6.059 1.00 0.31 C ATOM 466 O ASP A 34 8.031 -4.649 -4.892 1.00 0.41 O ATOM 467 CB ASP A 34 7.364 -1.894 -5.859 1.00 0.88 C ATOM 468 CG ASP A 34 8.582 -1.469 -6.645 1.00 1.12 C ATOM 469 OD1 ASP A 34 9.171 -2.285 -7.371 1.00 2.07 O ATOM 470 OD2 ASP A 34 8.908 -0.264 -6.575 1.00 2.08 O ATOM 0 H ASP A 34 5.281 -2.806 -4.881 1.00 0.41 H new ATOM 0 HA ASP A 34 6.517 -3.155 -7.379 1.00 0.49 H new ATOM 0 HB2 ASP A 34 6.606 -1.115 -5.936 1.00 0.88 H new ATOM 0 HB3 ASP A 34 7.634 -1.973 -4.806 1.00 0.88 H new