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 4 THR OG1 : rot -172:sc= -0.942 USER MOD Set 1.2: A 7 GLN : amide:sc= -1.59 K(o=-2.5,f=-3.6) USER MOD Single : A 9 MET CE :methyl 178:sc= -0.307 (180deg=-0.335) USER MOD Single : A 11 SER OG : rot -101:sc= 1.16 USER MOD Single : A 12 CYS SG : rot -52:sc= -0.149 USER MOD Single : A 14 HIS : no HD1:sc= -0.777 K(o=-0.78,f=-1.8!) USER MOD Single : A 15 THR OG1 : rot 90:sc= 0.169 USER MOD Single : A 16 MET CE :methyl 176:sc=-0.00302 (180deg=-0.0265) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 161:sc=-0.00757 (180deg=-0.259) USER MOD Single : A 27 THR OG1 : rot 87:sc= 0.0783 USER MOD Single : A 32 THR OG1 : rot -74:sc= 0.749 USER MOD Single : A 33 THR OG1 : rot -65:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 46 N THR A 4 -2.114 3.499 9.242 1.00 0.41 N ATOM 47 CA THR A 4 -2.602 4.353 8.190 1.00 0.45 C ATOM 48 C THR A 4 -2.394 3.706 6.828 1.00 0.38 C ATOM 49 O THR A 4 -1.693 2.708 6.670 1.00 0.36 O ATOM 50 CB THR A 4 -1.860 5.681 8.254 1.00 0.61 C ATOM 51 OG1 THR A 4 -0.478 5.486 8.141 1.00 0.69 O ATOM 52 CG2 THR A 4 -2.224 6.495 9.496 1.00 0.82 C ATOM 0 HA THR A 4 -3.671 4.515 8.326 1.00 0.45 H new ATOM 0 HB THR A 4 -2.184 6.275 7.399 1.00 0.61 H new ATOM 0 HG1 THR A 4 -0.013 6.332 8.311 1.00 0.69 H new ATOM 0 HG21 THR A 4 -1.667 7.432 9.493 1.00 0.82 H new ATOM 0 HG22 THR A 4 -3.293 6.708 9.491 1.00 0.82 H new ATOM 0 HG23 THR A 4 -1.971 5.926 10.391 1.00 0.82 H new ATOM 60 N CYS A 5 -2.933 4.360 5.810 1.00 0.35 N ATOM 61 CA CYS A 5 -2.518 4.129 4.446 1.00 0.27 C ATOM 62 C CYS A 5 -0.997 4.257 4.300 1.00 0.24 C ATOM 63 O CYS A 5 -0.361 3.400 3.693 1.00 0.26 O ATOM 64 CB CYS A 5 -3.219 5.127 3.535 1.00 0.34 C ATOM 65 SG CYS A 5 -2.623 4.977 1.853 1.00 0.41 S ATOM 0 H CYS A 5 -3.667 5.061 5.911 1.00 0.35 H new ATOM 0 HA CYS A 5 -2.794 3.113 4.163 1.00 0.27 H new ATOM 0 HB2 CYS A 5 -4.295 4.957 3.561 1.00 0.34 H new ATOM 0 HB3 CYS A 5 -3.048 6.141 3.898 1.00 0.34 H new ATOM 70 N GLU A 6 -0.416 5.314 4.887 1.00 0.29 N ATOM 71 CA GLU A 6 1.032 5.522 4.898 1.00 0.37 C ATOM 72 C GLU A 6 1.714 4.259 5.404 1.00 0.35 C ATOM 73 O GLU A 6 2.557 3.698 4.708 1.00 0.44 O ATOM 74 CB GLU A 6 1.407 6.754 5.748 1.00 0.52 C ATOM 75 CG GLU A 6 2.769 6.702 6.457 1.00 1.06 C ATOM 76 CD GLU A 6 3.126 8.037 7.064 1.00 2.24 C ATOM 77 OE1 GLU A 6 2.697 8.288 8.209 1.00 3.69 O ATOM 78 OE2 GLU A 6 3.845 8.810 6.398 1.00 2.51 O ATOM 0 H GLU A 6 -0.940 6.046 5.366 1.00 0.29 H new ATOM 0 HA GLU A 6 1.378 5.723 3.884 1.00 0.37 H new ATOM 0 HB2 GLU A 6 1.390 7.633 5.103 1.00 0.52 H new ATOM 0 HB3 GLU A 6 0.634 6.897 6.503 1.00 0.52 H new ATOM 0 HG2 GLU A 6 2.746 5.941 7.237 1.00 1.06 H new ATOM 0 HG3 GLU A 6 3.540 6.406 5.746 1.00 1.06 H new ATOM 85 N GLN A 7 1.354 3.838 6.616 1.00 0.31 N ATOM 86 CA GLN A 7 1.883 2.641 7.232 1.00 0.31 C ATOM 87 C GLN A 7 1.788 1.457 6.272 1.00 0.32 C ATOM 88 O GLN A 7 2.767 0.736 6.102 1.00 0.35 O ATOM 89 CB GLN A 7 1.114 2.312 8.514 1.00 0.38 C ATOM 90 CG GLN A 7 1.590 2.972 9.809 1.00 0.60 C ATOM 91 CD GLN A 7 1.072 4.351 10.144 1.00 1.70 C ATOM 92 OE1 GLN A 7 0.037 4.466 10.795 1.00 3.02 O ATOM 93 NE2 GLN A 7 1.782 5.399 9.748 1.00 1.64 N ATOM 0 H GLN A 7 0.677 4.332 7.198 1.00 0.31 H new ATOM 0 HA GLN A 7 2.929 2.824 7.476 1.00 0.31 H new ATOM 0 HB2 GLN A 7 0.070 2.586 8.360 1.00 0.38 H new ATOM 0 HB3 GLN A 7 1.143 1.232 8.656 1.00 0.38 H new ATOM 0 HG2 GLN A 7 1.330 2.310 10.635 1.00 0.60 H new ATOM 0 HG3 GLN A 7 2.678 3.025 9.774 1.00 0.60 H new ATOM 0 HE21 GLN A 7 2.637 5.262 9.209 1.00 1.64 H new ATOM 0 HE22 GLN A 7 1.473 6.342 9.983 1.00 1.64 H new ATOM 102 N ALA A 8 0.614 1.226 5.679 1.00 0.31 N ATOM 103 CA ALA A 8 0.422 0.095 4.782 1.00 0.34 C ATOM 104 C ALA A 8 1.497 0.094 3.688 1.00 0.32 C ATOM 105 O ALA A 8 2.180 -0.918 3.502 1.00 0.36 O ATOM 106 CB ALA A 8 -1.005 0.083 4.223 1.00 0.37 C ATOM 0 H ALA A 8 -0.213 1.809 5.807 1.00 0.31 H new ATOM 0 HA ALA A 8 0.541 -0.833 5.340 1.00 0.34 H new ATOM 0 HB1 ALA A 8 -1.127 -0.770 3.555 1.00 0.37 H new ATOM 0 HB2 ALA A 8 -1.717 0.005 5.045 1.00 0.37 H new ATOM 0 HB3 ALA A 8 -1.187 1.005 3.671 1.00 0.37 H new ATOM 112 N MET A 9 1.706 1.236 3.016 1.00 0.29 N ATOM 113 CA MET A 9 2.742 1.314 2.005 1.00 0.27 C ATOM 114 C MET A 9 4.107 1.063 2.614 1.00 0.28 C ATOM 115 O MET A 9 4.882 0.241 2.136 1.00 0.39 O ATOM 116 CB MET A 9 2.790 2.677 1.304 1.00 0.45 C ATOM 117 CG MET A 9 1.471 3.383 1.009 1.00 1.17 C ATOM 118 SD MET A 9 1.614 4.518 -0.388 1.00 1.00 S ATOM 119 CE MET A 9 0.039 5.375 -0.297 1.00 0.70 C ATOM 0 H MET A 9 1.177 2.096 3.158 1.00 0.29 H new ATOM 0 HA MET A 9 2.493 0.548 1.270 1.00 0.27 H new ATOM 0 HB2 MET A 9 3.395 3.345 1.917 1.00 0.45 H new ATOM 0 HB3 MET A 9 3.316 2.547 0.359 1.00 0.45 H new ATOM 0 HG2 MET A 9 0.701 2.641 0.797 1.00 1.17 H new ATOM 0 HG3 MET A 9 1.148 3.933 1.893 1.00 1.17 H new ATOM 0 HE1 MET A 9 -0.007 6.135 -1.077 1.00 0.70 H new ATOM 0 HE2 MET A 9 -0.772 4.661 -0.438 1.00 0.70 H new ATOM 0 HE3 MET A 9 -0.061 5.850 0.679 1.00 0.70 H new ATOM 129 N ALA A 10 4.371 1.785 3.697 1.00 0.29 N ATOM 130 CA ALA A 10 5.680 1.892 4.302 1.00 0.33 C ATOM 131 C ALA A 10 6.109 0.519 4.811 1.00 0.35 C ATOM 132 O ALA A 10 7.297 0.227 4.915 1.00 0.45 O ATOM 133 CB ALA A 10 5.547 2.891 5.459 1.00 0.35 C ATOM 0 H ALA A 10 3.657 2.324 4.187 1.00 0.29 H new ATOM 0 HA ALA A 10 6.433 2.234 3.593 1.00 0.33 H new ATOM 0 HB1 ALA A 10 6.512 3.008 5.951 1.00 0.35 H new ATOM 0 HB2 ALA A 10 5.218 3.855 5.071 1.00 0.35 H new ATOM 0 HB3 ALA A 10 4.816 2.520 6.177 1.00 0.35 H new ATOM 139 N SER A 11 5.135 -0.320 5.142 1.00 0.34 N ATOM 140 CA SER A 11 5.352 -1.647 5.687 1.00 0.49 C ATOM 141 C SER A 11 5.439 -2.706 4.576 1.00 0.52 C ATOM 142 O SER A 11 5.689 -3.870 4.872 1.00 0.72 O ATOM 143 CB SER A 11 4.251 -1.918 6.721 1.00 0.71 C ATOM 144 OG SER A 11 4.500 -3.096 7.463 1.00 2.01 O ATOM 0 H SER A 11 4.148 -0.086 5.035 1.00 0.34 H new ATOM 0 HA SER A 11 6.316 -1.705 6.192 1.00 0.49 H new ATOM 0 HB2 SER A 11 4.176 -1.070 7.402 1.00 0.71 H new ATOM 0 HB3 SER A 11 3.290 -2.005 6.213 1.00 0.71 H new ATOM 0 HG SER A 11 3.948 -3.826 7.113 1.00 2.01 H new ATOM 150 N CYS A 12 5.252 -2.349 3.302 1.00 0.49 N ATOM 151 CA CYS A 12 5.291 -3.266 2.166 1.00 0.60 C ATOM 152 C CYS A 12 4.258 -4.389 2.248 1.00 0.56 C ATOM 153 O CYS A 12 4.521 -5.536 1.883 1.00 0.94 O ATOM 154 CB CYS A 12 6.681 -3.822 1.836 1.00 0.79 C ATOM 155 SG CYS A 12 6.645 -4.363 0.132 1.00 1.89 S ATOM 0 H CYS A 12 5.064 -1.385 3.028 1.00 0.49 H new ATOM 0 HA CYS A 12 5.014 -2.627 1.328 1.00 0.60 H new ATOM 0 HB2 CYS A 12 7.445 -3.058 1.981 1.00 0.79 H new ATOM 0 HB3 CYS A 12 6.930 -4.652 2.498 1.00 0.79 H new ATOM 0 HG CYS A 12 5.627 -5.150 -0.052 1.00 1.89 H new ATOM 160 N GLU A 13 3.050 -4.074 2.705 1.00 0.27 N ATOM 161 CA GLU A 13 1.976 -5.047 2.815 1.00 0.33 C ATOM 162 C GLU A 13 0.819 -4.615 1.923 1.00 0.28 C ATOM 163 O GLU A 13 -0.139 -3.984 2.369 1.00 0.31 O ATOM 164 CB GLU A 13 1.612 -5.316 4.282 1.00 0.54 C ATOM 165 CG GLU A 13 1.891 -4.152 5.232 1.00 1.65 C ATOM 166 CD GLU A 13 1.626 -4.588 6.652 1.00 2.50 C ATOM 167 OE1 GLU A 13 0.458 -4.541 7.072 1.00 3.43 O ATOM 168 OE2 GLU A 13 2.609 -4.984 7.316 1.00 3.08 O ATOM 0 H GLU A 13 2.791 -3.135 3.009 1.00 0.27 H new ATOM 0 HA GLU A 13 2.298 -6.021 2.446 1.00 0.33 H new ATOM 0 HB2 GLU A 13 0.553 -5.568 4.339 1.00 0.54 H new ATOM 0 HB3 GLU A 13 2.167 -6.189 4.626 1.00 0.54 H new ATOM 0 HG2 GLU A 13 2.925 -3.823 5.128 1.00 1.65 H new ATOM 0 HG3 GLU A 13 1.259 -3.301 4.977 1.00 1.65 H new ATOM 175 N HIS A 14 0.880 -5.008 0.646 1.00 0.32 N ATOM 176 CA HIS A 14 -0.252 -4.906 -0.272 1.00 0.26 C ATOM 177 C HIS A 14 -1.462 -5.574 0.362 1.00 0.24 C ATOM 178 O HIS A 14 -2.612 -5.248 0.080 1.00 0.35 O ATOM 179 CB HIS A 14 0.080 -5.528 -1.637 1.00 0.32 C ATOM 180 CG HIS A 14 -0.301 -6.977 -1.777 1.00 0.46 C ATOM 181 ND1 HIS A 14 -1.579 -7.480 -1.861 1.00 0.66 N ATOM 182 CD2 HIS A 14 0.548 -8.027 -1.606 1.00 0.76 C ATOM 183 CE1 HIS A 14 -1.495 -8.810 -1.689 1.00 1.00 C ATOM 184 NE2 HIS A 14 -0.214 -9.198 -1.530 1.00 1.07 N ATOM 0 H HIS A 14 1.718 -5.406 0.223 1.00 0.32 H new ATOM 0 HA HIS A 14 -0.476 -3.855 -0.452 1.00 0.26 H new ATOM 0 HB2 HIS A 14 -0.427 -4.956 -2.414 1.00 0.32 H new ATOM 0 HB3 HIS A 14 1.151 -5.429 -1.815 1.00 0.32 H new ATOM 0 HD2 HIS A 14 1.624 -7.967 -1.540 1.00 0.76 H new ATOM 0 HE1 HIS A 14 -2.342 -9.480 -1.679 1.00 1.00 H new ATOM 0 HE2 HIS A 14 0.129 -10.148 -1.385 1.00 1.07 H new ATOM 192 N THR A 15 -1.207 -6.571 1.196 1.00 0.35 N ATOM 193 CA THR A 15 -2.249 -7.295 1.856 1.00 0.53 C ATOM 194 C THR A 15 -3.125 -6.316 2.637 1.00 0.44 C ATOM 195 O THR A 15 -4.351 -6.364 2.562 1.00 0.56 O ATOM 196 CB THR A 15 -1.583 -8.353 2.741 1.00 0.85 C ATOM 197 OG1 THR A 15 -0.625 -7.734 3.581 1.00 1.00 O ATOM 198 CG2 THR A 15 -0.803 -9.330 1.859 1.00 1.03 C ATOM 0 H THR A 15 -0.266 -6.891 1.425 1.00 0.35 H new ATOM 0 HA THR A 15 -2.909 -7.805 1.154 1.00 0.53 H new ATOM 0 HB THR A 15 -2.357 -8.857 3.319 1.00 0.85 H new ATOM 0 HG1 THR A 15 -1.054 -7.456 4.417 1.00 1.00 H new ATOM 0 HG21 THR A 15 -0.327 -10.085 2.485 1.00 1.03 H new ATOM 0 HG22 THR A 15 -1.486 -9.815 1.161 1.00 1.03 H new ATOM 0 HG23 THR A 15 -0.040 -8.787 1.302 1.00 1.03 H new ATOM 206 N MET A 16 -2.491 -5.377 3.340 1.00 0.35 N ATOM 207 CA MET A 16 -3.130 -4.386 4.167 1.00 0.30 C ATOM 208 C MET A 16 -3.321 -3.067 3.412 1.00 0.28 C ATOM 209 O MET A 16 -3.605 -2.036 4.023 1.00 0.36 O ATOM 210 CB MET A 16 -2.263 -4.214 5.410 1.00 0.36 C ATOM 211 CG MET A 16 -2.727 -5.065 6.598 1.00 0.56 C ATOM 212 SD MET A 16 -2.476 -6.861 6.496 1.00 0.90 S ATOM 213 CE MET A 16 -4.123 -7.423 6.017 1.00 1.52 C ATOM 0 H MET A 16 -1.474 -5.294 3.340 1.00 0.35 H new ATOM 0 HA MET A 16 -4.132 -4.709 4.452 1.00 0.30 H new ATOM 0 HB2 MET A 16 -1.234 -4.476 5.165 1.00 0.36 H new ATOM 0 HB3 MET A 16 -2.264 -3.164 5.702 1.00 0.36 H new ATOM 0 HG2 MET A 16 -2.214 -4.704 7.490 1.00 0.56 H new ATOM 0 HG3 MET A 16 -3.791 -4.883 6.746 1.00 0.56 H new ATOM 0 HE1 MET A 16 -4.105 -8.500 5.847 1.00 1.52 H new ATOM 0 HE2 MET A 16 -4.832 -7.193 6.813 1.00 1.52 H new ATOM 0 HE3 MET A 16 -4.428 -6.916 5.101 1.00 1.52 H new ATOM 223 N CYS A 17 -3.275 -3.080 2.076 1.00 0.27 N ATOM 224 CA CYS A 17 -3.593 -1.888 1.303 1.00 0.27 C ATOM 225 C CYS A 17 -5.008 -1.393 1.606 1.00 0.28 C ATOM 226 O CYS A 17 -5.343 -0.265 1.263 1.00 0.32 O ATOM 227 CB CYS A 17 -3.472 -2.170 -0.196 1.00 0.37 C ATOM 228 SG CYS A 17 -2.057 -1.457 -1.041 1.00 0.70 S ATOM 0 H CYS A 17 -3.023 -3.896 1.518 1.00 0.27 H new ATOM 0 HA CYS A 17 -2.879 -1.115 1.588 1.00 0.27 H new ATOM 0 HB2 CYS A 17 -3.443 -3.250 -0.337 1.00 0.37 H new ATOM 0 HB3 CYS A 17 -4.377 -1.808 -0.684 1.00 0.37 H new ATOM 233 N GLY A 18 -5.852 -2.217 2.234 1.00 0.34 N ATOM 234 CA GLY A 18 -7.212 -1.867 2.584 1.00 0.44 C ATOM 235 C GLY A 18 -7.316 -0.612 3.444 1.00 0.36 C ATOM 236 O GLY A 18 -8.369 0.023 3.452 1.00 0.47 O ATOM 0 H GLY A 18 -5.594 -3.163 2.515 1.00 0.34 H new ATOM 0 HA2 GLY A 18 -7.787 -1.720 1.670 1.00 0.44 H new ATOM 0 HA3 GLY A 18 -7.668 -2.702 3.117 1.00 0.44 H new ATOM 240 N TYR A 19 -6.261 -0.248 4.181 1.00 0.30 N ATOM 241 CA TYR A 19 -6.248 1.009 4.913 1.00 0.35 C ATOM 242 C TYR A 19 -6.310 2.177 3.922 1.00 0.42 C ATOM 243 O TYR A 19 -6.966 3.184 4.177 1.00 0.64 O ATOM 244 CB TYR A 19 -5.001 1.085 5.807 1.00 0.34 C ATOM 245 CG TYR A 19 -5.086 0.225 7.057 1.00 0.46 C ATOM 246 CD1 TYR A 19 -5.957 0.603 8.095 1.00 0.82 C ATOM 247 CD2 TYR A 19 -4.457 -1.032 7.108 1.00 0.75 C ATOM 248 CE1 TYR A 19 -6.126 -0.226 9.217 1.00 1.16 C ATOM 249 CE2 TYR A 19 -4.661 -1.881 8.212 1.00 0.91 C ATOM 250 CZ TYR A 19 -5.457 -1.456 9.286 1.00 1.05 C ATOM 251 OH TYR A 19 -5.559 -2.223 10.407 1.00 1.45 O ATOM 0 H TYR A 19 -5.413 -0.806 4.282 1.00 0.30 H new ATOM 0 HA TYR A 19 -7.121 1.069 5.563 1.00 0.35 H new ATOM 0 HB2 TYR A 19 -4.131 0.780 5.226 1.00 0.34 H new ATOM 0 HB3 TYR A 19 -4.840 2.122 6.102 1.00 0.34 H new ATOM 0 HD1 TYR A 19 -6.499 1.535 8.029 1.00 0.82 H new ATOM 0 HD2 TYR A 19 -3.816 -1.347 6.298 1.00 0.75 H new ATOM 0 HE1 TYR A 19 -6.771 0.084 10.026 1.00 1.16 H new ATOM 0 HE2 TYR A 19 -4.205 -2.860 8.232 1.00 0.91 H new ATOM 0 HH TYR A 19 -5.036 -3.044 10.291 1.00 1.45 H new ATOM 261 N CYS A 20 -5.629 2.053 2.785 1.00 0.31 N ATOM 262 CA CYS A 20 -5.711 3.009 1.692 1.00 0.30 C ATOM 263 C CYS A 20 -7.028 2.801 0.944 1.00 0.33 C ATOM 264 O CYS A 20 -7.732 1.815 1.161 1.00 0.56 O ATOM 265 CB CYS A 20 -4.530 2.820 0.743 1.00 0.30 C ATOM 266 SG CYS A 20 -2.879 2.959 1.437 1.00 0.37 S ATOM 0 H CYS A 20 -4.997 1.274 2.598 1.00 0.31 H new ATOM 0 HA CYS A 20 -5.676 4.023 2.089 1.00 0.30 H new ATOM 0 HB2 CYS A 20 -4.621 1.835 0.285 1.00 0.30 H new ATOM 0 HB3 CYS A 20 -4.621 3.554 -0.058 1.00 0.30 H new ATOM 271 N GLN A 21 -7.387 3.723 0.050 1.00 0.30 N ATOM 272 CA GLN A 21 -8.629 3.646 -0.707 1.00 0.30 C ATOM 273 C GLN A 21 -8.454 4.337 -2.057 1.00 0.43 C ATOM 274 O GLN A 21 -7.569 5.177 -2.198 1.00 0.49 O ATOM 275 CB GLN A 21 -9.782 4.268 0.098 1.00 0.46 C ATOM 276 CG GLN A 21 -9.356 5.572 0.788 1.00 1.24 C ATOM 277 CD GLN A 21 -10.553 6.394 1.236 1.00 2.11 C ATOM 278 OE1 GLN A 21 -10.897 7.392 0.607 1.00 3.41 O ATOM 279 NE2 GLN A 21 -11.261 5.966 2.269 1.00 2.69 N ATOM 0 H GLN A 21 -6.822 4.544 -0.167 1.00 0.30 H new ATOM 0 HA GLN A 21 -8.879 2.601 -0.890 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -10.624 4.466 -0.566 1.00 0.46 H new ATOM 0 HB3 GLN A 21 -10.128 3.556 0.848 1.00 0.46 H new ATOM 0 HG2 GLN A 21 -8.732 5.339 1.651 1.00 1.24 H new ATOM 0 HG3 GLN A 21 -8.746 6.162 0.104 1.00 1.24 H new ATOM 0 HE21 GLN A 21 -10.964 5.136 2.782 1.00 2.69 H new ATOM 0 HE22 GLN A 21 -12.104 6.466 2.552 1.00 2.69 H new ATOM 288 N GLY A 22 -9.276 3.979 -3.043 1.00 0.59 N ATOM 289 CA GLY A 22 -9.255 4.515 -4.399 1.00 0.80 C ATOM 290 C GLY A 22 -7.843 4.799 -4.923 1.00 0.60 C ATOM 291 O GLY A 22 -7.065 3.862 -5.105 1.00 0.78 O ATOM 0 H GLY A 22 -10.005 3.278 -2.911 1.00 0.59 H new ATOM 0 HA2 GLY A 22 -9.747 3.809 -5.068 1.00 0.80 H new ATOM 0 HA3 GLY A 22 -9.836 5.437 -4.426 1.00 0.80 H new ATOM 295 N PRO A 23 -7.476 6.070 -5.145 1.00 0.43 N ATOM 296 CA PRO A 23 -6.193 6.421 -5.724 1.00 0.57 C ATOM 297 C PRO A 23 -5.067 5.982 -4.798 1.00 0.57 C ATOM 298 O PRO A 23 -4.021 5.521 -5.249 1.00 0.81 O ATOM 299 CB PRO A 23 -6.230 7.936 -5.928 1.00 0.69 C ATOM 300 CG PRO A 23 -7.213 8.422 -4.862 1.00 0.72 C ATOM 301 CD PRO A 23 -8.200 7.259 -4.734 1.00 0.51 C ATOM 0 HA PRO A 23 -6.009 5.920 -6.675 1.00 0.57 H new ATOM 0 HB2 PRO A 23 -5.244 8.382 -5.796 1.00 0.69 H new ATOM 0 HB3 PRO A 23 -6.566 8.197 -6.931 1.00 0.69 H new ATOM 0 HG2 PRO A 23 -6.711 8.629 -3.917 1.00 0.72 H new ATOM 0 HG3 PRO A 23 -7.713 9.342 -5.166 1.00 0.72 H new ATOM 0 HD2 PRO A 23 -8.558 7.163 -3.709 1.00 0.51 H new ATOM 0 HD3 PRO A 23 -9.075 7.419 -5.363 1.00 0.51 H new ATOM 309 N LEU A 24 -5.293 6.090 -3.491 1.00 0.37 N ATOM 310 CA LEU A 24 -4.341 5.647 -2.506 1.00 0.34 C ATOM 311 C LEU A 24 -4.264 4.124 -2.471 1.00 0.23 C ATOM 312 O LEU A 24 -3.187 3.601 -2.219 1.00 0.24 O ATOM 313 CB LEU A 24 -4.671 6.235 -1.136 1.00 0.37 C ATOM 314 CG LEU A 24 -4.112 7.647 -0.959 1.00 0.55 C ATOM 315 CD1 LEU A 24 -4.339 8.056 0.490 1.00 0.77 C ATOM 316 CD2 LEU A 24 -2.611 7.734 -1.219 1.00 0.43 C ATOM 0 H LEU A 24 -6.145 6.489 -3.097 1.00 0.37 H new ATOM 0 HA LEU A 24 -3.353 6.012 -2.788 1.00 0.34 H new ATOM 0 HB2 LEU A 24 -5.753 6.256 -1.003 1.00 0.37 H new ATOM 0 HB3 LEU A 24 -4.267 5.587 -0.358 1.00 0.37 H new ATOM 0 HG LEU A 24 -4.618 8.292 -1.677 1.00 0.55 H new ATOM 0 HD11 LEU A 24 -3.950 9.062 0.649 1.00 0.77 H new ATOM 0 HD12 LEU A 24 -5.407 8.041 0.709 1.00 0.77 H new ATOM 0 HD13 LEU A 24 -3.823 7.359 1.150 1.00 0.77 H new ATOM 0 HD21 LEU A 24 -2.276 8.761 -1.077 1.00 0.43 H new ATOM 0 HD22 LEU A 24 -2.083 7.081 -0.524 1.00 0.43 H new ATOM 0 HD23 LEU A 24 -2.400 7.422 -2.242 1.00 0.43 H new ATOM 328 N TYR A 25 -5.371 3.405 -2.679 1.00 0.20 N ATOM 329 CA TYR A 25 -5.331 1.947 -2.767 1.00 0.18 C ATOM 330 C TYR A 25 -4.431 1.569 -3.932 1.00 0.20 C ATOM 331 O TYR A 25 -3.465 0.831 -3.791 1.00 0.20 O ATOM 332 CB TYR A 25 -6.727 1.342 -2.940 1.00 0.21 C ATOM 333 CG TYR A 25 -6.720 -0.171 -2.898 1.00 0.28 C ATOM 334 CD1 TYR A 25 -6.470 -0.908 -4.069 1.00 1.59 C ATOM 335 CD2 TYR A 25 -6.824 -0.839 -1.664 1.00 1.98 C ATOM 336 CE1 TYR A 25 -6.307 -2.300 -4.003 1.00 1.49 C ATOM 337 CE2 TYR A 25 -6.660 -2.233 -1.600 1.00 2.17 C ATOM 338 CZ TYR A 25 -6.345 -2.955 -2.763 1.00 0.76 C ATOM 339 OH TYR A 25 -6.012 -4.275 -2.689 1.00 1.12 O ATOM 0 H TYR A 25 -6.301 3.809 -2.789 1.00 0.20 H new ATOM 0 HA TYR A 25 -4.936 1.544 -1.834 1.00 0.18 H new ATOM 0 HB2 TYR A 25 -7.382 1.720 -2.154 1.00 0.21 H new ATOM 0 HB3 TYR A 25 -7.146 1.673 -3.890 1.00 0.21 H new ATOM 0 HD1 TYR A 25 -6.403 -0.402 -5.021 1.00 1.59 H new ATOM 0 HD2 TYR A 25 -7.030 -0.279 -0.764 1.00 1.98 H new ATOM 0 HE1 TYR A 25 -6.152 -2.868 -4.908 1.00 1.49 H new ATOM 0 HE2 TYR A 25 -6.776 -2.749 -0.658 1.00 2.17 H new ATOM 0 HH TYR A 25 -6.088 -4.580 -1.761 1.00 1.12 H new ATOM 349 N MET A 26 -4.726 2.107 -5.105 1.00 0.29 N ATOM 350 CA MET A 26 -3.923 1.834 -6.263 1.00 0.39 C ATOM 351 C MET A 26 -2.472 2.237 -5.998 1.00 0.32 C ATOM 352 O MET A 26 -1.556 1.496 -6.350 1.00 0.33 O ATOM 353 CB MET A 26 -4.581 2.538 -7.446 1.00 0.63 C ATOM 354 CG MET A 26 -5.949 1.897 -7.748 1.00 1.07 C ATOM 355 SD MET A 26 -6.364 1.714 -9.500 1.00 2.13 S ATOM 356 CE MET A 26 -5.133 0.471 -9.951 1.00 2.32 C ATOM 0 H MET A 26 -5.515 2.732 -5.270 1.00 0.29 H new ATOM 0 HA MET A 26 -3.875 0.771 -6.501 1.00 0.39 H new ATOM 0 HB2 MET A 26 -4.708 3.598 -7.224 1.00 0.63 H new ATOM 0 HB3 MET A 26 -3.937 2.471 -8.323 1.00 0.63 H new ATOM 0 HG2 MET A 26 -5.978 0.912 -7.282 1.00 1.07 H new ATOM 0 HG3 MET A 26 -6.724 2.498 -7.271 1.00 1.07 H new ATOM 0 HE1 MET A 26 -5.431 -0.017 -10.879 1.00 2.32 H new ATOM 0 HE2 MET A 26 -4.164 0.951 -10.089 1.00 2.32 H new ATOM 0 HE3 MET A 26 -5.059 -0.273 -9.158 1.00 2.32 H new ATOM 366 N THR A 27 -2.250 3.362 -5.325 1.00 0.33 N ATOM 367 CA THR A 27 -0.902 3.850 -5.119 1.00 0.33 C ATOM 368 C THR A 27 -0.141 2.900 -4.202 1.00 0.24 C ATOM 369 O THR A 27 0.952 2.444 -4.552 1.00 0.25 O ATOM 370 CB THR A 27 -0.929 5.296 -4.618 1.00 0.43 C ATOM 371 OG1 THR A 27 -1.069 6.176 -5.713 1.00 0.59 O ATOM 372 CG2 THR A 27 0.374 5.726 -3.939 1.00 0.44 C ATOM 0 H THR A 27 -2.982 3.944 -4.919 1.00 0.33 H new ATOM 0 HA THR A 27 -0.362 3.869 -6.066 1.00 0.33 H new ATOM 0 HB THR A 27 -1.756 5.340 -3.909 1.00 0.43 H new ATOM 0 HG1 THR A 27 -2.020 6.294 -5.918 1.00 0.59 H new ATOM 0 HG21 THR A 27 0.287 6.761 -3.608 1.00 0.44 H new ATOM 0 HG22 THR A 27 0.565 5.084 -3.079 1.00 0.44 H new ATOM 0 HG23 THR A 27 1.199 5.639 -4.646 1.00 0.44 H new ATOM 380 N CYS A 28 -0.709 2.588 -3.039 1.00 0.20 N ATOM 381 CA CYS A 28 -0.097 1.631 -2.142 1.00 0.20 C ATOM 382 C CYS A 28 0.120 0.318 -2.855 1.00 0.17 C ATOM 383 O CYS A 28 1.154 -0.301 -2.628 1.00 0.20 O ATOM 384 CB CYS A 28 -0.912 1.449 -0.863 1.00 0.27 C ATOM 385 SG CYS A 28 -2.469 0.569 -0.980 1.00 1.04 S ATOM 0 H CYS A 28 -1.587 2.985 -2.704 1.00 0.20 H new ATOM 0 HA CYS A 28 0.874 2.022 -1.838 1.00 0.20 H new ATOM 0 HB2 CYS A 28 -0.286 0.927 -0.139 1.00 0.27 H new ATOM 0 HB3 CYS A 28 -1.117 2.438 -0.453 1.00 0.27 H new ATOM 390 N ILE A 29 -0.778 -0.116 -3.741 1.00 0.17 N ATOM 391 CA ILE A 29 -0.586 -1.381 -4.402 1.00 0.17 C ATOM 392 C ILE A 29 0.657 -1.290 -5.265 1.00 0.19 C ATOM 393 O ILE A 29 1.561 -2.120 -5.175 1.00 0.29 O ATOM 394 CB ILE A 29 -1.821 -1.806 -5.208 1.00 0.21 C ATOM 395 CG1 ILE A 29 -2.963 -2.330 -4.329 1.00 0.22 C ATOM 396 CG2 ILE A 29 -1.421 -2.894 -6.202 1.00 0.25 C ATOM 397 CD1 ILE A 29 -2.605 -3.584 -3.530 1.00 0.22 C ATOM 0 H ILE A 29 -1.625 0.387 -4.005 1.00 0.17 H new ATOM 0 HA ILE A 29 -0.447 -2.161 -3.653 1.00 0.17 H new ATOM 0 HB ILE A 29 -2.189 -0.917 -5.720 1.00 0.21 H new ATOM 0 HG12 ILE A 29 -3.265 -1.544 -3.637 1.00 0.22 H new ATOM 0 HG13 ILE A 29 -3.824 -2.547 -4.961 1.00 0.22 H new ATOM 0 HG21 ILE A 29 -2.295 -3.200 -6.778 1.00 0.25 H new ATOM 0 HG22 ILE A 29 -0.659 -2.507 -6.878 1.00 0.25 H new ATOM 0 HG23 ILE A 29 -1.024 -3.753 -5.661 1.00 0.25 H new ATOM 0 HD11 ILE A 29 -3.464 -3.893 -2.934 1.00 0.22 H new ATOM 0 HD12 ILE A 29 -2.332 -4.386 -4.215 1.00 0.22 H new ATOM 0 HD13 ILE A 29 -1.764 -3.368 -2.871 1.00 0.22 H new ATOM 409 N GLY A 30 0.658 -0.250 -6.085 1.00 0.24 N ATOM 410 CA GLY A 30 1.727 0.113 -6.979 1.00 0.36 C ATOM 411 C GLY A 30 3.096 -0.032 -6.326 1.00 0.34 C ATOM 412 O GLY A 30 4.036 -0.473 -6.975 1.00 0.67 O ATOM 0 H GLY A 30 -0.133 0.392 -6.141 1.00 0.24 H new ATOM 0 HA2 GLY A 30 1.683 -0.514 -7.870 1.00 0.36 H new ATOM 0 HA3 GLY A 30 1.590 1.143 -7.307 1.00 0.36 H new ATOM 416 N ILE A 31 3.199 0.338 -5.050 1.00 0.22 N ATOM 417 CA ILE A 31 4.428 0.212 -4.280 1.00 0.33 C ATOM 418 C ILE A 31 4.550 -1.222 -3.760 1.00 0.39 C ATOM 419 O ILE A 31 5.519 -1.924 -4.025 1.00 0.55 O ATOM 420 CB ILE A 31 4.366 1.233 -3.129 1.00 0.42 C ATOM 421 CG1 ILE A 31 4.821 2.596 -3.659 1.00 0.47 C ATOM 422 CG2 ILE A 31 5.300 0.873 -1.963 1.00 0.54 C ATOM 423 CD1 ILE A 31 4.110 3.725 -2.918 1.00 0.49 C ATOM 0 H ILE A 31 2.423 0.736 -4.521 1.00 0.22 H new ATOM 0 HA ILE A 31 5.308 0.417 -4.890 1.00 0.33 H new ATOM 0 HB ILE A 31 3.339 1.241 -2.765 1.00 0.42 H new ATOM 0 HG12 ILE A 31 5.900 2.697 -3.539 1.00 0.47 H new ATOM 0 HG13 ILE A 31 4.611 2.666 -4.726 1.00 0.47 H new ATOM 0 HG21 ILE A 31 5.214 1.628 -1.181 1.00 0.54 H new ATOM 0 HG22 ILE A 31 5.020 -0.100 -1.560 1.00 0.54 H new ATOM 0 HG23 ILE A 31 6.329 0.836 -2.320 1.00 0.54 H new ATOM 0 HD11 ILE A 31 4.447 4.685 -3.309 1.00 0.49 H new ATOM 0 HD12 ILE A 31 3.033 3.632 -3.061 1.00 0.49 H new ATOM 0 HD13 ILE A 31 4.342 3.665 -1.855 1.00 0.49 H new ATOM 435 N THR A 32 3.583 -1.658 -2.961 1.00 0.30 N ATOM 436 CA THR A 32 3.759 -2.837 -2.130 1.00 0.28 C ATOM 437 C THR A 32 3.833 -4.139 -2.920 1.00 0.40 C ATOM 438 O THR A 32 4.384 -5.132 -2.442 1.00 0.71 O ATOM 439 CB THR A 32 2.715 -2.847 -1.018 1.00 0.31 C ATOM 440 OG1 THR A 32 1.398 -2.770 -1.519 1.00 0.51 O ATOM 441 CG2 THR A 32 2.960 -1.639 -0.114 1.00 0.65 C ATOM 0 H THR A 32 2.670 -1.211 -2.873 1.00 0.30 H new ATOM 0 HA THR A 32 4.741 -2.773 -1.662 1.00 0.28 H new ATOM 0 HB THR A 32 2.813 -3.787 -0.474 1.00 0.31 H new ATOM 0 HG1 THR A 32 1.219 -1.858 -1.830 1.00 0.51 H new ATOM 0 HG21 THR A 32 2.222 -1.629 0.688 1.00 0.65 H new ATOM 0 HG22 THR A 32 3.960 -1.702 0.314 1.00 0.65 H new ATOM 0 HG23 THR A 32 2.872 -0.723 -0.699 1.00 0.65 H new ATOM 449 N THR A 33 3.271 -4.154 -4.125 1.00 0.30 N ATOM 450 CA THR A 33 3.386 -5.298 -5.006 1.00 0.35 C ATOM 451 C THR A 33 4.621 -5.171 -5.907 1.00 0.46 C ATOM 452 O THR A 33 4.958 -6.134 -6.594 1.00 0.63 O ATOM 453 CB THR A 33 2.072 -5.502 -5.772 1.00 0.30 C ATOM 454 OG1 THR A 33 1.843 -4.444 -6.681 1.00 0.27 O ATOM 455 CG2 THR A 33 0.889 -5.589 -4.811 1.00 0.33 C ATOM 0 H THR A 33 2.730 -3.380 -4.510 1.00 0.30 H new ATOM 0 HA THR A 33 3.546 -6.203 -4.421 1.00 0.35 H new ATOM 0 HB THR A 33 2.164 -6.438 -6.323 1.00 0.30 H new ATOM 0 HG1 THR A 33 1.705 -3.610 -6.185 1.00 0.27 H new ATOM 0 HG21 THR A 33 -0.031 -5.734 -5.378 1.00 0.33 H new ATOM 0 HG22 THR A 33 1.033 -6.430 -4.132 1.00 0.33 H new ATOM 0 HG23 THR A 33 0.819 -4.666 -4.236 1.00 0.33 H new ATOM 463 N ASP A 34 5.283 -4.005 -5.952 1.00 0.50 N ATOM 464 CA ASP A 34 6.424 -3.815 -6.849 1.00 0.64 C ATOM 465 C ASP A 34 7.612 -4.624 -6.315 1.00 0.53 C ATOM 466 O ASP A 34 7.743 -4.784 -5.101 1.00 0.59 O ATOM 467 CB ASP A 34 6.789 -2.317 -6.972 1.00 0.86 C ATOM 468 CG ASP A 34 6.858 -1.760 -8.384 1.00 1.98 C ATOM 469 OD1 ASP A 34 6.646 -2.509 -9.365 1.00 3.22 O ATOM 470 OD2 ASP A 34 7.187 -0.564 -8.519 1.00 2.61 O ATOM 0 H ASP A 34 5.049 -3.191 -5.384 1.00 0.50 H new ATOM 0 HA ASP A 34 6.162 -4.167 -7.847 1.00 0.64 H new ATOM 0 HB2 ASP A 34 6.056 -1.738 -6.410 1.00 0.86 H new ATOM 0 HB3 ASP A 34 7.755 -2.159 -6.493 1.00 0.86 H new