USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=12 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 15 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 16 MET CE :methyl -139:sc= -0.19 (180deg=-1.23) USER MOD Set 2.1: A 4 THR OG1 : rot 180:sc= -0.323 USER MOD Set 2.2: A 7 GLN : amide:sc= -1.22 X(o=-1.5,f=-1.9) USER MOD Single : A 9 MET CE :methyl -173:sc= -0.156 (180deg=-0.377) USER MOD Single : A 11 SER OG : rot -81:sc= 0.997 USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.18 X(o=-0.18,f=-0.66) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.0312 X(o=-0.031,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -167:sc= -0.0192 (180deg=-0.282) USER MOD Single : A 27 THR OG1 : rot 82:sc= 0.0221 USER MOD Single : A 32 THR OG1 : rot -78:sc= 1.13 USER MOD Single : A 33 THR OG1 : rot -54:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 46 N THR A 4 -1.983 3.886 9.415 1.00 0.67 N ATOM 47 CA THR A 4 -2.098 4.844 8.335 1.00 0.68 C ATOM 48 C THR A 4 -2.040 4.161 6.979 1.00 0.53 C ATOM 49 O THR A 4 -1.418 3.115 6.799 1.00 0.47 O ATOM 50 CB THR A 4 -1.074 5.972 8.460 1.00 0.70 C ATOM 51 OG1 THR A 4 0.230 5.471 8.385 1.00 0.63 O ATOM 52 CG2 THR A 4 -1.263 6.742 9.766 1.00 0.91 C ATOM 0 HA THR A 4 -3.080 5.309 8.416 1.00 0.68 H new ATOM 0 HB THR A 4 -1.234 6.657 7.628 1.00 0.70 H new ATOM 0 HG1 THR A 4 0.869 6.209 8.466 1.00 0.63 H new ATOM 0 HG21 THR A 4 -0.522 7.539 9.829 1.00 0.91 H new ATOM 0 HG22 THR A 4 -2.263 7.174 9.792 1.00 0.91 H new ATOM 0 HG23 THR A 4 -1.139 6.063 10.610 1.00 0.91 H new ATOM 60 N CYS A 5 -2.670 4.797 5.999 1.00 0.51 N ATOM 61 CA CYS A 5 -2.430 4.477 4.612 1.00 0.42 C ATOM 62 C CYS A 5 -0.923 4.410 4.342 1.00 0.31 C ATOM 63 O CYS A 5 -0.460 3.440 3.749 1.00 0.30 O ATOM 64 CB CYS A 5 -3.139 5.495 3.720 1.00 0.42 C ATOM 65 SG CYS A 5 -2.601 5.381 2.009 1.00 0.38 S ATOM 0 H CYS A 5 -3.353 5.540 6.148 1.00 0.51 H new ATOM 0 HA CYS A 5 -2.841 3.495 4.378 1.00 0.42 H new ATOM 0 HB2 CYS A 5 -4.216 5.335 3.773 1.00 0.42 H new ATOM 0 HB3 CYS A 5 -2.947 6.501 4.094 1.00 0.42 H new ATOM 70 N GLU A 6 -0.147 5.385 4.840 1.00 0.31 N ATOM 71 CA GLU A 6 1.306 5.314 4.740 1.00 0.28 C ATOM 72 C GLU A 6 1.812 3.994 5.300 1.00 0.23 C ATOM 73 O GLU A 6 2.446 3.262 4.558 1.00 0.31 O ATOM 74 CB GLU A 6 2.011 6.472 5.449 1.00 0.48 C ATOM 75 CG GLU A 6 3.489 6.530 5.040 1.00 0.91 C ATOM 76 CD GLU A 6 4.257 7.632 5.735 1.00 1.71 C ATOM 77 OE1 GLU A 6 3.605 8.564 6.252 1.00 2.62 O ATOM 78 OE2 GLU A 6 5.500 7.533 5.759 1.00 2.97 O ATOM 0 H GLU A 6 -0.502 6.219 5.309 1.00 0.31 H new ATOM 0 HA GLU A 6 1.545 5.388 3.679 1.00 0.28 H new ATOM 0 HB2 GLU A 6 1.521 7.413 5.198 1.00 0.48 H new ATOM 0 HB3 GLU A 6 1.931 6.348 6.529 1.00 0.48 H new ATOM 0 HG2 GLU A 6 3.959 5.572 5.263 1.00 0.91 H new ATOM 0 HG3 GLU A 6 3.555 6.674 3.962 1.00 0.91 H new ATOM 85 N GLN A 7 1.550 3.691 6.575 1.00 0.26 N ATOM 86 CA GLN A 7 1.994 2.453 7.201 1.00 0.21 C ATOM 87 C GLN A 7 1.748 1.272 6.271 1.00 0.22 C ATOM 88 O GLN A 7 2.665 0.495 6.003 1.00 0.27 O ATOM 89 CB GLN A 7 1.251 2.198 8.517 1.00 0.27 C ATOM 90 CG GLN A 7 1.904 2.649 9.822 1.00 0.51 C ATOM 91 CD GLN A 7 2.073 4.148 9.982 1.00 0.89 C ATOM 92 OE1 GLN A 7 1.365 4.762 10.783 1.00 2.11 O ATOM 93 NE2 GLN A 7 2.968 4.765 9.221 1.00 0.64 N ATOM 0 H GLN A 7 1.023 4.302 7.199 1.00 0.26 H new ATOM 0 HA GLN A 7 3.060 2.556 7.405 1.00 0.21 H new ATOM 0 HB2 GLN A 7 0.278 2.684 8.448 1.00 0.27 H new ATOM 0 HB3 GLN A 7 1.067 1.126 8.591 1.00 0.27 H new ATOM 0 HG2 GLN A 7 1.307 2.277 10.655 1.00 0.51 H new ATOM 0 HG3 GLN A 7 2.885 2.180 9.899 1.00 0.51 H new ATOM 0 HE21 GLN A 7 3.539 4.228 8.568 1.00 0.64 H new ATOM 0 HE22 GLN A 7 3.085 5.776 9.289 1.00 0.64 H new ATOM 102 N ALA A 8 0.516 1.139 5.777 1.00 0.31 N ATOM 103 CA ALA A 8 0.208 0.022 4.893 1.00 0.42 C ATOM 104 C ALA A 8 1.183 -0.035 3.703 1.00 0.44 C ATOM 105 O ALA A 8 1.689 -1.104 3.364 1.00 0.60 O ATOM 106 CB ALA A 8 -1.243 0.085 4.422 1.00 0.55 C ATOM 0 H ALA A 8 -0.261 1.771 5.968 1.00 0.31 H new ATOM 0 HA ALA A 8 0.334 -0.900 5.461 1.00 0.42 H new ATOM 0 HB1 ALA A 8 -1.449 -0.759 3.764 1.00 0.55 H new ATOM 0 HB2 ALA A 8 -1.908 0.043 5.285 1.00 0.55 H new ATOM 0 HB3 ALA A 8 -1.410 1.016 3.881 1.00 0.55 H new ATOM 112 N MET A 9 1.485 1.107 3.075 1.00 0.34 N ATOM 113 CA MET A 9 2.462 1.133 1.997 1.00 0.37 C ATOM 114 C MET A 9 3.856 0.768 2.485 1.00 0.44 C ATOM 115 O MET A 9 4.574 -0.048 1.905 1.00 0.56 O ATOM 116 CB MET A 9 2.561 2.500 1.308 1.00 0.43 C ATOM 117 CG MET A 9 1.267 3.234 0.978 1.00 1.28 C ATOM 118 SD MET A 9 1.492 4.421 -0.368 1.00 1.08 S ATOM 119 CE MET A 9 -0.075 5.294 -0.347 1.00 0.75 C ATOM 0 H MET A 9 1.069 2.012 3.296 1.00 0.34 H new ATOM 0 HA MET A 9 2.101 0.394 1.282 1.00 0.37 H new ATOM 0 HB2 MET A 9 3.160 3.151 1.944 1.00 0.43 H new ATOM 0 HB3 MET A 9 3.114 2.365 0.378 1.00 0.43 H new ATOM 0 HG2 MET A 9 0.500 2.511 0.701 1.00 1.28 H new ATOM 0 HG3 MET A 9 0.908 3.755 1.866 1.00 1.28 H new ATOM 0 HE1 MET A 9 -0.127 5.969 -1.201 1.00 0.75 H new ATOM 0 HE2 MET A 9 -0.893 4.575 -0.402 1.00 0.75 H new ATOM 0 HE3 MET A 9 -0.159 5.869 0.575 1.00 0.75 H new ATOM 129 N ALA A 10 4.254 1.457 3.540 1.00 0.37 N ATOM 130 CA ALA A 10 5.583 1.540 4.085 1.00 0.39 C ATOM 131 C ALA A 10 6.028 0.179 4.593 1.00 0.36 C ATOM 132 O ALA A 10 7.227 -0.085 4.689 1.00 0.39 O ATOM 133 CB ALA A 10 5.506 2.545 5.224 1.00 0.38 C ATOM 0 H ALA A 10 3.593 2.018 4.078 1.00 0.37 H new ATOM 0 HA ALA A 10 6.309 1.852 3.334 1.00 0.39 H new ATOM 0 HB1 ALA A 10 6.490 2.653 5.681 1.00 0.38 H new ATOM 0 HB2 ALA A 10 5.178 3.510 4.837 1.00 0.38 H new ATOM 0 HB3 ALA A 10 4.795 2.194 5.972 1.00 0.38 H new ATOM 139 N SER A 11 5.069 -0.682 4.906 1.00 0.35 N ATOM 140 CA SER A 11 5.345 -2.040 5.352 1.00 0.36 C ATOM 141 C SER A 11 5.564 -3.008 4.180 1.00 0.41 C ATOM 142 O SER A 11 6.009 -4.133 4.406 1.00 0.49 O ATOM 143 CB SER A 11 4.256 -2.501 6.322 1.00 0.43 C ATOM 144 OG SER A 11 2.969 -2.284 5.780 1.00 1.76 O ATOM 0 H SER A 11 4.075 -0.457 4.857 1.00 0.35 H new ATOM 0 HA SER A 11 6.291 -2.041 5.894 1.00 0.36 H new ATOM 0 HB2 SER A 11 4.387 -3.560 6.544 1.00 0.43 H new ATOM 0 HB3 SER A 11 4.353 -1.963 7.265 1.00 0.43 H new ATOM 0 HG SER A 11 2.712 -1.348 5.912 1.00 1.76 H new ATOM 150 N CYS A 12 5.266 -2.598 2.939 1.00 0.47 N ATOM 151 CA CYS A 12 5.249 -3.444 1.741 1.00 0.52 C ATOM 152 C CYS A 12 4.038 -4.380 1.764 1.00 0.37 C ATOM 153 O CYS A 12 3.949 -5.291 0.940 1.00 0.67 O ATOM 154 CB CYS A 12 6.550 -4.223 1.455 1.00 0.86 C ATOM 155 SG CYS A 12 8.038 -3.266 1.091 1.00 1.97 S ATOM 0 H CYS A 12 5.021 -1.629 2.736 1.00 0.47 H new ATOM 0 HA CYS A 12 5.167 -2.748 0.906 1.00 0.52 H new ATOM 0 HB2 CYS A 12 6.760 -4.854 2.319 1.00 0.86 H new ATOM 0 HB3 CYS A 12 6.364 -4.888 0.612 1.00 0.86 H new ATOM 0 HG CYS A 12 9.033 -4.075 0.879 1.00 1.97 H new ATOM 160 N GLU A 13 3.086 -4.165 2.673 1.00 0.29 N ATOM 161 CA GLU A 13 2.005 -5.103 2.900 1.00 0.33 C ATOM 162 C GLU A 13 0.844 -4.827 1.954 1.00 0.27 C ATOM 163 O GLU A 13 -0.164 -4.236 2.345 1.00 0.33 O ATOM 164 CB GLU A 13 1.572 -5.029 4.363 1.00 0.51 C ATOM 165 CG GLU A 13 2.659 -5.637 5.254 1.00 1.28 C ATOM 166 CD GLU A 13 2.315 -7.066 5.606 1.00 1.68 C ATOM 167 OE1 GLU A 13 1.971 -7.837 4.690 1.00 2.45 O ATOM 168 OE2 GLU A 13 2.334 -7.363 6.820 1.00 2.58 O ATOM 0 H GLU A 13 3.049 -3.336 3.267 1.00 0.29 H new ATOM 0 HA GLU A 13 2.351 -6.115 2.692 1.00 0.33 H new ATOM 0 HB2 GLU A 13 1.393 -3.992 4.647 1.00 0.51 H new ATOM 0 HB3 GLU A 13 0.633 -5.564 4.502 1.00 0.51 H new ATOM 0 HG2 GLU A 13 3.620 -5.604 4.740 1.00 1.28 H new ATOM 0 HG3 GLU A 13 2.764 -5.047 6.164 1.00 1.28 H new ATOM 175 N HIS A 14 0.964 -5.294 0.711 1.00 0.28 N ATOM 176 CA HIS A 14 -0.102 -5.123 -0.260 1.00 0.30 C ATOM 177 C HIS A 14 -1.416 -5.634 0.290 1.00 0.28 C ATOM 178 O HIS A 14 -2.459 -5.032 0.046 1.00 0.33 O ATOM 179 CB HIS A 14 0.221 -5.736 -1.620 1.00 0.34 C ATOM 180 CG HIS A 14 -0.409 -7.071 -1.912 1.00 0.40 C ATOM 181 ND1 HIS A 14 -1.723 -7.302 -2.268 1.00 0.52 N ATOM 182 CD2 HIS A 14 0.229 -8.274 -1.884 1.00 0.47 C ATOM 183 CE1 HIS A 14 -1.866 -8.625 -2.433 1.00 0.67 C ATOM 184 NE2 HIS A 14 -0.703 -9.263 -2.211 1.00 0.62 N ATOM 0 H HIS A 14 1.784 -5.789 0.360 1.00 0.28 H new ATOM 0 HA HIS A 14 -0.199 -4.052 -0.436 1.00 0.30 H new ATOM 0 HB2 HIS A 14 -0.088 -5.034 -2.395 1.00 0.34 H new ATOM 0 HB3 HIS A 14 1.303 -5.843 -1.700 1.00 0.34 H new ATOM 0 HD2 HIS A 14 1.271 -8.435 -1.650 1.00 0.47 H new ATOM 0 HE1 HIS A 14 -2.790 -9.112 -2.707 1.00 0.67 H new ATOM 0 HE2 HIS A 14 -0.535 -10.267 -2.270 1.00 0.62 H new ATOM 192 N THR A 15 -1.382 -6.746 1.021 1.00 0.32 N ATOM 193 CA THR A 15 -2.611 -7.361 1.469 1.00 0.40 C ATOM 194 C THR A 15 -3.365 -6.454 2.447 1.00 0.41 C ATOM 195 O THR A 15 -4.553 -6.682 2.681 1.00 0.66 O ATOM 196 CB THR A 15 -2.350 -8.751 2.057 1.00 0.64 C ATOM 197 OG1 THR A 15 -1.529 -8.671 3.206 1.00 0.82 O ATOM 198 CG2 THR A 15 -1.698 -9.647 1.003 1.00 0.70 C ATOM 0 H THR A 15 -0.529 -7.226 1.307 1.00 0.32 H new ATOM 0 HA THR A 15 -3.256 -7.495 0.600 1.00 0.40 H new ATOM 0 HB THR A 15 -3.305 -9.183 2.355 1.00 0.64 H new ATOM 0 HG1 THR A 15 -1.378 -9.571 3.564 1.00 0.82 H new ATOM 0 HG21 THR A 15 -1.515 -10.634 1.427 1.00 0.70 H new ATOM 0 HG22 THR A 15 -2.361 -9.739 0.143 1.00 0.70 H new ATOM 0 HG23 THR A 15 -0.752 -9.207 0.686 1.00 0.70 H new ATOM 206 N MET A 16 -2.690 -5.452 3.030 1.00 0.36 N ATOM 207 CA MET A 16 -3.247 -4.491 3.967 1.00 0.34 C ATOM 208 C MET A 16 -3.624 -3.182 3.291 1.00 0.34 C ATOM 209 O MET A 16 -4.134 -2.284 3.963 1.00 0.49 O ATOM 210 CB MET A 16 -2.224 -4.198 5.068 1.00 0.45 C ATOM 211 CG MET A 16 -2.609 -4.807 6.414 1.00 0.61 C ATOM 212 SD MET A 16 -2.154 -6.538 6.684 1.00 1.11 S ATOM 213 CE MET A 16 -3.587 -7.342 5.964 1.00 1.49 C ATOM 0 H MET A 16 -1.700 -5.291 2.847 1.00 0.36 H new ATOM 0 HA MET A 16 -4.153 -4.931 4.384 1.00 0.34 H new ATOM 0 HB2 MET A 16 -1.251 -4.585 4.765 1.00 0.45 H new ATOM 0 HB3 MET A 16 -2.117 -3.119 5.180 1.00 0.45 H new ATOM 0 HG2 MET A 16 -2.151 -4.208 7.202 1.00 0.61 H new ATOM 0 HG3 MET A 16 -3.689 -4.717 6.532 1.00 0.61 H new ATOM 0 HE1 MET A 16 -3.883 -8.186 6.588 1.00 1.49 H new ATOM 0 HE2 MET A 16 -4.410 -6.631 5.902 1.00 1.49 H new ATOM 0 HE3 MET A 16 -3.340 -7.699 4.964 1.00 1.49 H new ATOM 223 N CYS A 17 -3.419 -3.027 1.982 1.00 0.27 N ATOM 224 CA CYS A 17 -3.617 -1.762 1.324 1.00 0.24 C ATOM 225 C CYS A 17 -5.033 -1.217 1.496 1.00 0.25 C ATOM 226 O CYS A 17 -5.254 -0.063 1.161 1.00 0.29 O ATOM 227 CB CYS A 17 -3.253 -1.912 -0.154 1.00 0.38 C ATOM 228 SG CYS A 17 -1.507 -1.713 -0.579 1.00 1.06 S ATOM 0 H CYS A 17 -3.113 -3.778 1.363 1.00 0.27 H new ATOM 0 HA CYS A 17 -2.963 -1.027 1.794 1.00 0.24 H new ATOM 0 HB2 CYS A 17 -3.575 -2.899 -0.486 1.00 0.38 H new ATOM 0 HB3 CYS A 17 -3.828 -1.181 -0.723 1.00 0.38 H new ATOM 233 N GLY A 18 -5.981 -1.979 2.052 1.00 0.32 N ATOM 234 CA GLY A 18 -7.332 -1.521 2.326 1.00 0.44 C ATOM 235 C GLY A 18 -7.387 -0.363 3.324 1.00 0.34 C ATOM 236 O GLY A 18 -8.427 0.295 3.420 1.00 0.43 O ATOM 0 H GLY A 18 -5.820 -2.948 2.326 1.00 0.32 H new ATOM 0 HA2 GLY A 18 -7.799 -1.209 1.392 1.00 0.44 H new ATOM 0 HA3 GLY A 18 -7.919 -2.354 2.713 1.00 0.44 H new ATOM 240 N TYR A 19 -6.308 -0.106 4.077 1.00 0.28 N ATOM 241 CA TYR A 19 -6.205 1.114 4.866 1.00 0.30 C ATOM 242 C TYR A 19 -6.185 2.317 3.917 1.00 0.31 C ATOM 243 O TYR A 19 -6.862 3.319 4.151 1.00 0.55 O ATOM 244 CB TYR A 19 -4.933 1.072 5.727 1.00 0.32 C ATOM 245 CG TYR A 19 -4.979 0.092 6.886 1.00 0.40 C ATOM 246 CD1 TYR A 19 -5.846 0.333 7.963 1.00 0.68 C ATOM 247 CD2 TYR A 19 -4.234 -1.099 6.853 1.00 0.70 C ATOM 248 CE1 TYR A 19 -5.950 -0.603 9.008 1.00 0.94 C ATOM 249 CE2 TYR A 19 -4.351 -2.035 7.893 1.00 0.79 C ATOM 250 CZ TYR A 19 -5.179 -1.771 8.988 1.00 0.85 C ATOM 251 OH TYR A 19 -5.287 -2.667 10.007 1.00 1.17 O ATOM 0 H TYR A 19 -5.502 -0.727 4.151 1.00 0.28 H new ATOM 0 HA TYR A 19 -7.062 1.203 5.534 1.00 0.30 H new ATOM 0 HB2 TYR A 19 -4.087 0.818 5.088 1.00 0.32 H new ATOM 0 HB3 TYR A 19 -4.745 2.071 6.122 1.00 0.32 H new ATOM 0 HD1 TYR A 19 -6.434 1.238 7.990 1.00 0.68 H new ATOM 0 HD2 TYR A 19 -3.569 -1.295 6.025 1.00 0.70 H new ATOM 0 HE1 TYR A 19 -6.627 -0.420 9.829 1.00 0.94 H new ATOM 0 HE2 TYR A 19 -3.799 -2.962 7.847 1.00 0.79 H new ATOM 0 HH TYR A 19 -4.686 -3.424 9.842 1.00 1.17 H new ATOM 261 N CYS A 20 -5.430 2.223 2.825 1.00 0.23 N ATOM 262 CA CYS A 20 -5.481 3.176 1.724 1.00 0.25 C ATOM 263 C CYS A 20 -6.734 2.870 0.907 1.00 0.36 C ATOM 264 O CYS A 20 -7.253 1.755 0.968 1.00 0.66 O ATOM 265 CB CYS A 20 -4.247 3.021 0.848 1.00 0.31 C ATOM 266 SG CYS A 20 -2.650 3.339 1.602 1.00 0.39 S ATOM 0 H CYS A 20 -4.756 1.471 2.680 1.00 0.23 H new ATOM 0 HA CYS A 20 -5.508 4.197 2.103 1.00 0.25 H new ATOM 0 HB2 CYS A 20 -4.238 2.004 0.457 1.00 0.31 H new ATOM 0 HB3 CYS A 20 -4.355 3.690 -0.006 1.00 0.31 H new ATOM 271 N GLN A 21 -7.296 3.848 0.194 1.00 0.25 N ATOM 272 CA GLN A 21 -8.587 3.671 -0.463 1.00 0.27 C ATOM 273 C GLN A 21 -8.556 4.289 -1.862 1.00 0.38 C ATOM 274 O GLN A 21 -7.694 5.117 -2.139 1.00 0.48 O ATOM 275 CB GLN A 21 -9.723 4.209 0.433 1.00 0.44 C ATOM 276 CG GLN A 21 -9.473 4.006 1.946 1.00 1.71 C ATOM 277 CD GLN A 21 -10.731 3.820 2.780 1.00 2.61 C ATOM 278 OE1 GLN A 21 -10.972 4.548 3.744 1.00 3.22 O ATOM 279 NE2 GLN A 21 -11.491 2.776 2.485 1.00 3.93 N ATOM 0 H GLN A 21 -6.876 4.768 0.059 1.00 0.25 H new ATOM 0 HA GLN A 21 -8.792 2.610 -0.604 1.00 0.27 H new ATOM 0 HB2 GLN A 21 -9.856 5.273 0.236 1.00 0.44 H new ATOM 0 HB3 GLN A 21 -10.655 3.715 0.159 1.00 0.44 H new ATOM 0 HG2 GLN A 21 -8.832 3.134 2.081 1.00 1.71 H new ATOM 0 HG3 GLN A 21 -8.924 4.867 2.328 1.00 1.71 H new ATOM 0 HE21 GLN A 21 -11.265 2.192 1.680 1.00 3.93 H new ATOM 0 HE22 GLN A 21 -12.302 2.556 3.063 1.00 3.93 H new ATOM 288 N GLY A 22 -9.425 3.831 -2.765 1.00 0.57 N ATOM 289 CA GLY A 22 -9.481 4.261 -4.162 1.00 0.82 C ATOM 290 C GLY A 22 -8.091 4.459 -4.793 1.00 0.61 C ATOM 291 O GLY A 22 -7.308 3.508 -4.845 1.00 0.68 O ATOM 0 H GLY A 22 -10.130 3.130 -2.537 1.00 0.57 H new ATOM 0 HA2 GLY A 22 -10.033 3.521 -4.741 1.00 0.82 H new ATOM 0 HA3 GLY A 22 -10.038 5.196 -4.225 1.00 0.82 H new ATOM 295 N PRO A 23 -7.739 5.673 -5.255 1.00 0.48 N ATOM 296 CA PRO A 23 -6.441 5.917 -5.862 1.00 0.38 C ATOM 297 C PRO A 23 -5.306 5.561 -4.914 1.00 0.30 C ATOM 298 O PRO A 23 -4.264 5.075 -5.346 1.00 0.42 O ATOM 299 CB PRO A 23 -6.404 7.396 -6.247 1.00 0.46 C ATOM 300 CG PRO A 23 -7.508 8.031 -5.402 1.00 0.64 C ATOM 301 CD PRO A 23 -8.513 6.900 -5.181 1.00 0.63 C ATOM 0 HA PRO A 23 -6.304 5.287 -6.741 1.00 0.38 H new ATOM 0 HB2 PRO A 23 -5.432 7.840 -6.031 1.00 0.46 H new ATOM 0 HB3 PRO A 23 -6.588 7.535 -7.312 1.00 0.46 H new ATOM 0 HG2 PRO A 23 -7.118 8.407 -4.456 1.00 0.64 H new ATOM 0 HG3 PRO A 23 -7.966 8.876 -5.916 1.00 0.64 H new ATOM 0 HD2 PRO A 23 -9.005 6.996 -4.213 1.00 0.63 H new ATOM 0 HD3 PRO A 23 -9.296 6.917 -5.939 1.00 0.63 H new ATOM 309 N LEU A 24 -5.490 5.802 -3.622 1.00 0.29 N ATOM 310 CA LEU A 24 -4.490 5.504 -2.631 1.00 0.25 C ATOM 311 C LEU A 24 -4.373 3.992 -2.433 1.00 0.26 C ATOM 312 O LEU A 24 -3.259 3.527 -2.237 1.00 0.22 O ATOM 313 CB LEU A 24 -4.794 6.267 -1.342 1.00 0.26 C ATOM 314 CG LEU A 24 -4.250 7.698 -1.410 1.00 0.33 C ATOM 315 CD1 LEU A 24 -4.552 8.373 -0.082 1.00 0.43 C ATOM 316 CD2 LEU A 24 -2.742 7.766 -1.641 1.00 0.35 C ATOM 0 H LEU A 24 -6.343 6.211 -3.241 1.00 0.29 H new ATOM 0 HA LEU A 24 -3.511 5.842 -2.971 1.00 0.25 H new ATOM 0 HB2 LEU A 24 -5.871 6.291 -1.175 1.00 0.26 H new ATOM 0 HB3 LEU A 24 -4.351 5.746 -0.493 1.00 0.26 H new ATOM 0 HG LEU A 24 -4.729 8.190 -2.257 1.00 0.33 H new ATOM 0 HD11 LEU A 24 -4.176 9.396 -0.100 1.00 0.43 H new ATOM 0 HD12 LEU A 24 -5.629 8.385 0.083 1.00 0.43 H new ATOM 0 HD13 LEU A 24 -4.068 7.822 0.724 1.00 0.43 H new ATOM 0 HD21 LEU A 24 -2.426 8.809 -1.678 1.00 0.35 H new ATOM 0 HD22 LEU A 24 -2.226 7.259 -0.826 1.00 0.35 H new ATOM 0 HD23 LEU A 24 -2.496 7.279 -2.584 1.00 0.35 H new ATOM 328 N TYR A 25 -5.466 3.219 -2.487 1.00 0.33 N ATOM 329 CA TYR A 25 -5.377 1.754 -2.535 1.00 0.31 C ATOM 330 C TYR A 25 -4.469 1.378 -3.699 1.00 0.28 C ATOM 331 O TYR A 25 -3.447 0.722 -3.527 1.00 0.26 O ATOM 332 CB TYR A 25 -6.767 1.109 -2.655 1.00 0.38 C ATOM 333 CG TYR A 25 -6.719 -0.375 -2.950 1.00 0.31 C ATOM 334 CD1 TYR A 25 -6.548 -1.298 -1.905 1.00 1.48 C ATOM 335 CD2 TYR A 25 -6.703 -0.822 -4.283 1.00 1.99 C ATOM 336 CE1 TYR A 25 -6.290 -2.647 -2.194 1.00 1.22 C ATOM 337 CE2 TYR A 25 -6.414 -2.164 -4.573 1.00 2.37 C ATOM 338 CZ TYR A 25 -6.212 -3.077 -3.528 1.00 1.01 C ATOM 339 OH TYR A 25 -6.023 -4.399 -3.801 1.00 1.40 O ATOM 0 H TYR A 25 -6.419 3.583 -2.499 1.00 0.33 H new ATOM 0 HA TYR A 25 -4.953 1.374 -1.605 1.00 0.31 H new ATOM 0 HB2 TYR A 25 -7.315 1.270 -1.727 1.00 0.38 H new ATOM 0 HB3 TYR A 25 -7.325 1.611 -3.445 1.00 0.38 H new ATOM 0 HD1 TYR A 25 -6.615 -0.969 -0.878 1.00 1.48 H new ATOM 0 HD2 TYR A 25 -6.914 -0.131 -5.086 1.00 1.99 H new ATOM 0 HE1 TYR A 25 -6.151 -3.354 -1.390 1.00 1.22 H new ATOM 0 HE2 TYR A 25 -6.347 -2.493 -5.599 1.00 2.37 H new ATOM 0 HH TYR A 25 -5.993 -4.532 -4.772 1.00 1.40 H new ATOM 349 N MET A 26 -4.813 1.835 -4.896 1.00 0.31 N ATOM 350 CA MET A 26 -4.051 1.527 -6.083 1.00 0.30 C ATOM 351 C MET A 26 -2.590 1.966 -5.935 1.00 0.25 C ATOM 352 O MET A 26 -1.681 1.291 -6.423 1.00 0.23 O ATOM 353 CB MET A 26 -4.758 2.205 -7.254 1.00 0.49 C ATOM 354 CG MET A 26 -6.087 1.510 -7.574 1.00 0.92 C ATOM 355 SD MET A 26 -5.986 -0.187 -8.210 1.00 1.74 S ATOM 356 CE MET A 26 -5.125 0.117 -9.764 1.00 2.11 C ATOM 0 H MET A 26 -5.627 2.427 -5.064 1.00 0.31 H new ATOM 0 HA MET A 26 -4.008 0.452 -6.256 1.00 0.30 H new ATOM 0 HB2 MET A 26 -4.940 3.253 -7.015 1.00 0.49 H new ATOM 0 HB3 MET A 26 -4.113 2.186 -8.133 1.00 0.49 H new ATOM 0 HG2 MET A 26 -6.692 1.498 -6.667 1.00 0.92 H new ATOM 0 HG3 MET A 26 -6.621 2.117 -8.306 1.00 0.92 H new ATOM 0 HE1 MET A 26 -5.181 -0.773 -10.391 1.00 2.11 H new ATOM 0 HE2 MET A 26 -5.592 0.955 -10.281 1.00 2.11 H new ATOM 0 HE3 MET A 26 -4.080 0.353 -9.561 1.00 2.11 H new ATOM 366 N THR A 27 -2.340 3.110 -5.302 1.00 0.25 N ATOM 367 CA THR A 27 -0.995 3.654 -5.198 1.00 0.21 C ATOM 368 C THR A 27 -0.197 2.798 -4.224 1.00 0.19 C ATOM 369 O THR A 27 0.927 2.379 -4.508 1.00 0.24 O ATOM 370 CB THR A 27 -1.069 5.130 -4.796 1.00 0.29 C ATOM 371 OG1 THR A 27 -1.299 5.917 -5.949 1.00 0.41 O ATOM 372 CG2 THR A 27 0.207 5.667 -4.142 1.00 0.32 C ATOM 0 H THR A 27 -3.058 3.678 -4.852 1.00 0.25 H new ATOM 0 HA THR A 27 -0.477 3.622 -6.157 1.00 0.21 H new ATOM 0 HB THR A 27 -1.876 5.194 -4.066 1.00 0.29 H new ATOM 0 HG1 THR A 27 -2.255 5.913 -6.162 1.00 0.41 H new ATOM 0 HG21 THR A 27 0.071 6.718 -3.888 1.00 0.32 H new ATOM 0 HG22 THR A 27 0.418 5.099 -3.236 1.00 0.32 H new ATOM 0 HG23 THR A 27 1.042 5.566 -4.836 1.00 0.32 H new ATOM 380 N CYS A 28 -0.808 2.524 -3.077 1.00 0.19 N ATOM 381 CA CYS A 28 -0.318 1.578 -2.102 1.00 0.26 C ATOM 382 C CYS A 28 0.039 0.281 -2.787 1.00 0.17 C ATOM 383 O CYS A 28 1.108 -0.246 -2.522 1.00 0.20 O ATOM 384 CB CYS A 28 -1.352 1.358 -1.004 1.00 0.47 C ATOM 385 SG CYS A 28 -0.915 0.115 0.229 1.00 1.74 S ATOM 0 H CYS A 28 -1.682 2.971 -2.799 1.00 0.19 H new ATOM 0 HA CYS A 28 0.580 1.979 -1.632 1.00 0.26 H new ATOM 0 HB2 CYS A 28 -1.524 2.306 -0.495 1.00 0.47 H new ATOM 0 HB3 CYS A 28 -2.295 1.070 -1.468 1.00 0.47 H new ATOM 390 N ILE A 29 -0.788 -0.207 -3.711 1.00 0.17 N ATOM 391 CA ILE A 29 -0.471 -1.424 -4.419 1.00 0.23 C ATOM 392 C ILE A 29 0.820 -1.221 -5.197 1.00 0.27 C ATOM 393 O ILE A 29 1.815 -1.887 -4.936 1.00 0.38 O ATOM 394 CB ILE A 29 -1.632 -1.934 -5.288 1.00 0.29 C ATOM 395 CG1 ILE A 29 -2.817 -2.457 -4.457 1.00 0.31 C ATOM 396 CG2 ILE A 29 -1.113 -3.049 -6.199 1.00 0.36 C ATOM 397 CD1 ILE A 29 -2.480 -3.661 -3.574 1.00 0.28 C ATOM 0 H ILE A 29 -1.673 0.225 -3.978 1.00 0.17 H new ATOM 0 HA ILE A 29 -0.315 -2.222 -3.693 1.00 0.23 H new ATOM 0 HB ILE A 29 -2.003 -1.091 -5.871 1.00 0.29 H new ATOM 0 HG12 ILE A 29 -3.188 -1.650 -3.825 1.00 0.31 H new ATOM 0 HG13 ILE A 29 -3.627 -2.731 -5.133 1.00 0.31 H new ATOM 0 HG21 ILE A 29 -1.928 -3.420 -6.821 1.00 0.36 H new ATOM 0 HG22 ILE A 29 -0.319 -2.659 -6.836 1.00 0.36 H new ATOM 0 HG23 ILE A 29 -0.722 -3.864 -5.590 1.00 0.36 H new ATOM 0 HD11 ILE A 29 -3.369 -3.967 -3.022 1.00 0.28 H new ATOM 0 HD12 ILE A 29 -2.139 -4.486 -4.199 1.00 0.28 H new ATOM 0 HD13 ILE A 29 -1.693 -3.388 -2.872 1.00 0.28 H new ATOM 409 N GLY A 30 0.806 -0.258 -6.114 1.00 0.26 N ATOM 410 CA GLY A 30 1.954 0.119 -6.924 1.00 0.38 C ATOM 411 C GLY A 30 3.254 0.216 -6.120 1.00 0.51 C ATOM 412 O GLY A 30 4.330 -0.024 -6.662 1.00 0.92 O ATOM 0 H GLY A 30 -0.027 0.294 -6.318 1.00 0.26 H new ATOM 0 HA2 GLY A 30 2.082 -0.611 -7.723 1.00 0.38 H new ATOM 0 HA3 GLY A 30 1.756 1.080 -7.399 1.00 0.38 H new ATOM 416 N ILE A 31 3.177 0.598 -4.846 1.00 0.35 N ATOM 417 CA ILE A 31 4.328 0.686 -3.955 1.00 0.46 C ATOM 418 C ILE A 31 4.648 -0.661 -3.303 1.00 0.52 C ATOM 419 O ILE A 31 5.789 -1.106 -3.336 1.00 0.78 O ATOM 420 CB ILE A 31 4.054 1.794 -2.925 1.00 0.49 C ATOM 421 CG1 ILE A 31 4.445 3.126 -3.585 1.00 0.52 C ATOM 422 CG2 ILE A 31 4.867 1.579 -1.644 1.00 0.59 C ATOM 423 CD1 ILE A 31 3.770 4.323 -2.920 1.00 0.57 C ATOM 0 H ILE A 31 2.298 0.859 -4.399 1.00 0.35 H new ATOM 0 HA ILE A 31 5.220 0.945 -4.525 1.00 0.46 H new ATOM 0 HB ILE A 31 3.003 1.788 -2.637 1.00 0.49 H new ATOM 0 HG12 ILE A 31 5.527 3.249 -3.537 1.00 0.52 H new ATOM 0 HG13 ILE A 31 4.174 3.099 -4.640 1.00 0.52 H new ATOM 0 HG21 ILE A 31 4.650 2.380 -0.937 1.00 0.59 H new ATOM 0 HG22 ILE A 31 4.600 0.620 -1.200 1.00 0.59 H new ATOM 0 HG23 ILE A 31 5.930 1.584 -1.883 1.00 0.59 H new ATOM 0 HD11 ILE A 31 4.078 5.240 -3.422 1.00 0.57 H new ATOM 0 HD12 ILE A 31 2.688 4.216 -2.992 1.00 0.57 H new ATOM 0 HD13 ILE A 31 4.062 4.368 -1.871 1.00 0.57 H new ATOM 435 N THR A 32 3.683 -1.278 -2.637 1.00 0.36 N ATOM 436 CA THR A 32 3.887 -2.508 -1.889 1.00 0.34 C ATOM 437 C THR A 32 4.294 -3.657 -2.802 1.00 0.45 C ATOM 438 O THR A 32 5.228 -4.397 -2.504 1.00 0.68 O ATOM 439 CB THR A 32 2.620 -2.871 -1.108 1.00 0.22 C ATOM 440 OG1 THR A 32 1.492 -2.896 -1.956 1.00 0.26 O ATOM 441 CG2 THR A 32 2.362 -1.870 0.016 1.00 0.30 C ATOM 0 H THR A 32 2.724 -0.933 -2.601 1.00 0.36 H new ATOM 0 HA THR A 32 4.702 -2.339 -1.186 1.00 0.34 H new ATOM 0 HB THR A 32 2.780 -3.862 -0.684 1.00 0.22 H new ATOM 0 HG1 THR A 32 1.195 -1.979 -2.133 1.00 0.26 H new ATOM 0 HG21 THR A 32 1.457 -2.152 0.554 1.00 0.30 H new ATOM 0 HG22 THR A 32 3.207 -1.870 0.704 1.00 0.30 H new ATOM 0 HG23 THR A 32 2.237 -0.873 -0.406 1.00 0.30 H new ATOM 449 N THR A 33 3.571 -3.815 -3.907 1.00 0.37 N ATOM 450 CA THR A 33 3.802 -4.869 -4.871 1.00 0.45 C ATOM 451 C THR A 33 4.904 -4.455 -5.857 1.00 0.54 C ATOM 452 O THR A 33 5.185 -5.199 -6.798 1.00 0.67 O ATOM 453 CB THR A 33 2.465 -5.271 -5.531 1.00 0.39 C ATOM 454 OG1 THR A 33 1.966 -4.284 -6.414 1.00 0.31 O ATOM 455 CG2 THR A 33 1.384 -5.539 -4.496 1.00 0.43 C ATOM 0 H THR A 33 2.796 -3.200 -4.155 1.00 0.37 H new ATOM 0 HA THR A 33 4.177 -5.767 -4.380 1.00 0.45 H new ATOM 0 HB THR A 33 2.694 -6.177 -6.092 1.00 0.39 H new ATOM 0 HG1 THR A 33 1.909 -3.425 -5.946 1.00 0.31 H new ATOM 0 HG21 THR A 33 0.459 -5.819 -5.000 1.00 0.43 H new ATOM 0 HG22 THR A 33 1.700 -6.351 -3.841 1.00 0.43 H new ATOM 0 HG23 THR A 33 1.217 -4.640 -3.904 1.00 0.43 H new ATOM 463 N ASP A 34 5.534 -3.287 -5.666 1.00 0.56 N ATOM 464 CA ASP A 34 6.718 -2.895 -6.421 1.00 0.70 C ATOM 465 C ASP A 34 7.762 -4.008 -6.281 1.00 0.53 C ATOM 466 O ASP A 34 8.061 -4.389 -5.144 1.00 0.49 O ATOM 467 CB ASP A 34 7.263 -1.602 -5.802 1.00 0.98 C ATOM 468 CG ASP A 34 8.511 -1.045 -6.433 1.00 1.31 C ATOM 469 OD1 ASP A 34 9.145 -1.735 -7.250 1.00 1.65 O ATOM 470 OD2 ASP A 34 8.816 0.118 -6.082 1.00 2.64 O ATOM 0 H ASP A 34 5.232 -2.593 -4.983 1.00 0.56 H new ATOM 0 HA ASP A 34 6.485 -2.737 -7.474 1.00 0.70 H new ATOM 0 HB2 ASP A 34 6.484 -0.842 -5.852 1.00 0.98 H new ATOM 0 HB3 ASP A 34 7.463 -1.784 -4.746 1.00 0.98 H new