Table I. Rotamers for all side chains Name # % alpha beta other c1 c1 c2 c2 c3 c3 c4 c4 c1 c2 c3 c4 Arginine mode comm.a mode comm. mode comm. mode comm. 1/2 Width at 1/2 Height ptp85°b 3 <1%c 0% 1% <1% 62 180 65 85 ptp180° 11 1% 0% 2% 2% 71 62 171 180 65 65 -161 -175 14 17 10 13 ptt85° 16 2% 1% 2% 2% 65 62 -178 180 -179 180 88 85 13 14 13 17 ptt180° 16 2% 1% 2% 2% 59 62 176 180 -178 180 -177 180 15 13 15 19 ptt-85° 15 2% 1% 2% 2% 66 62 -176 180 -178 180 -83 -85 15 14 12 14 ptm180° 6 1% 0% 1% 1% 62 180 -65 175 ptm-85° 5 1% 0% 0% 1% 62 180 -65 -85 tpp85° 11 1% 3% 1% <1% -178 -177 57 65 57 65 85 85 13 13 12 15 tpp180° 8 1% 1% 0% 1% -177 65 65 -175 tpt85° 20 2% 3% 2% 2% 177 -177 64 65 180 180 86 85 14 13 15 14 tpt180° 15 2% 3% 1% 1% 179 -177 60 65 178 180 163 180 13 17 14 17 ttp85° 33 4% 5% 3% 3% -179 -177 177 180 65 65 83 85 14 17 13 15 ttp180° 25 3% 5% 3% 1% -178 -177 -178 180 65 65 -162 -175 14 16 14 26 ttp-105° 9 1% 1% 1% 1% -177 180 65 -105 ttt85° 19 2% 2% 2% 2% -175 -177 176 180 179 180 83 85 14 14 13 14 ttt180° 33 4% 3% 7% 3% -179 -177 177 180 -179 180 170 180 15 13 12 27 ttt-85° 26 3% 3% 3% 2% -179 -177 179 180 180 180 -86 -85 15 14 14 15 ttm105° 10 1% 2% 1% <1% -178 -177 170 180 -66 -65 107 105 15 16 15 15 ttm180° 13 1% <1% 4% 1% 180 -177 -178 180 -67 -65 176 175 15 12 11 15 ttm-85° 28 3% 3% 3% 3% -175 -177 -178 180 -65 -65 -84 -85 14 16 15 14 mtp85° 22 2% 2% 3% 2% -69 -67 177 180 64 65 84 85 13 17 13 13 mtp180° 45 5% 4% 3% 6% -65 -67 176 180 64 65 -174 -175 12 19 13 19 mtp-105° 7 1% 0% 2% 1% -62 -67 179 180 67 65 -113 -105 11 15 13 15 mtt85° 34 4% 4% 4% 3% -67 -67 178 180 179 180 83 85 12 19 13 19 mtt180° 89 9% 9% 5% 12% -67 -67 -178 180 -177 180 174 180 14 13 13 21 mtt-85° 53 6% 4% 7% 6% -66 -67 -177 180 -179 180 -83 -85 13 13 13 13 mtm105° 15 2% 1% 1% 2% -68 -67 -179 180 -65 -65 103 105 12 13 13 15 mtm180° 48 5% 1% 4% 8% -68 -67 173 180 -64 -65 180 175 14 17 13 30 mtm-85° 54 6% 13% 2% 3% -69 -67 -167 -167 -63 -65 -86 -85 14 13 13 13 mmt85° 7 1% 1% 1% 1% -62 -68 180 85 mmt180° 18 2% 1% 3% 2% -63 -62 -66 -68 -179 180 -168 180 13 13 10 29 mmt-85° 22 2% <1% 4% 3% -60 -62 -72 -68 -178 180 -92 -85 14 13 15 13 mmm180° 11 1% <1% 2% 2% -64 -62 -74 -68 -67 -65 172 175 14 15 10 13 mmm-85° 22 2% 2% 3% 3% -62 -62 -64 -68 -61 -65 -82 -85 14 13 15 13 82% 79% 81% 84% 769/938d 234 146 389 Lysine ptpt 7 1% 0% 2% <1% 62 180 68 180 pttp 13 1% 0% 1% 2% 63 62 -170 180 -177 180 72 65 13 14 14 11 pttt 29 2% 0% 4% 3% 63 62 -178 180 178 180 -179 180 13 13 13 10 pttm 8 1% 0% 1% 1% 62 180 180 -65 ptmt 5 <1% 0% 1% <1% 62 180 -68 180 tptp 11 1% 1% 1% 1% 179 -177 59 68 163 180 60 65 13 12 10 11 tptt 32 3% 5% 1% 2% 179 -177 62 68 173 180 171 180 10 10 13 14 tptm 7 1% 1% 1% <1% -177 68 180 -65 14 9 12 10 ttpp 12 1% 1% <1% 1% -177 180 68 65 ttpt 25 2% 2% 5% 1% 180 -177 179 180 78 68 179 180 14 12 14 14 tttp 49 4% 5% 5% 3% -177 -177 180 180 171 180 63 65 14 13 12 12 tttt 162 13% 17% 19% 10% -177 -177 178 180 179 180 180 180 13 13 15 13 tttm 37 3% 4% 2% 3% -177 -177 172 180 178 180 -72 -65 12 13 15 13 ttmt 20 2% 2% 4% 1% -175 -177 -174 180 -69 -68 179 180 14 14 10 15 ttmm 5 <1% 1% 0% <1% -177 180 -68 -65 mptt 4 <1% 0% 0% 1% -90 68 180 180 mtpp 12 1% 1% 1% 1% -69 -67 -179 180 70 68 67 65 10 9 10 13 mtpt 38 3% 4% 2% 3% -69 -67 164 180 62 68 -179 180 12 13 11 9 mttp 42 3% 2% 4% 4% -67 -67 -176 180 174 180 76 65 13 13 14 14 mttt 244 20% 23% 14% 21% -67 -67 176 180 179 180 177 180 14 13 12 14 mttm 56 5% 3% 5% 6% -67 -67 -179 180 -179 180 -63 -65 13 12 13 14 mtmt 40 3% 6% 2% 3% -70 -67 -170 180 -66 -68 -175 180 12 13 14 13 mtmm 12 1% 0% 1% 1% -70 -67 -179 180 -66 -68 -64 -65 12 12 12 11 mmtp 9 1% <1% 0% 1% -62 -68 180 65 mmtt 77 6% 3% 5% 8% -58 -62 -61 -68 -177 180 -179 180 12 13 13 13 mmtm 18 1% 1% 1% 2% -59 -62 -69 -68 -176 180 -70 -65 14 12 10 15 mmmt 10 1% <1% 1% 1% -59 -62 -58 -68 -75 -68 -174 180 12 13 10 15 81% 82% 80% 82% 984/1209 261 194 529 Name # % alpha beta other c1 c1 c2 c2 c3 c3 c3 c1 c2 c3 Methionine mode comm. mode comm. mode comm. rangee 1/2 Width at 1/2 Height ptp 12 2% 1% 3% 3% 68 62 -167 180 88 75 11 17 12 ptm 17 3% 1% 6% 4% 67 62 174 180 -78 -75 9 10 9 tpp 30 5% 8% 2% 5% -177 -177 66 65 75 75 10 15 15 tpt 9 2% 1% 4% 1% 179 -177 67 65 -179 180 9 8 9 ttp 28 5% 7% 7% 2% 176 -177 178 180 73 75 10 11 11 ttt 17 3% 5% 2% 2% 180 -177 171 180 174 180 9 9 19 ttm 36 7% 3% 10% 8% -177 -177 176 180 -78 -75 10 10 13 mtp 92 17% 22% 10% 17% -68 -67 177 180 72 75 10 12 14 mtt 43 8% 9% 8% 7% -67 -67 177 180 -178 180 10 13 15 mtm 58 11% 12% 11% 9% -67 -67 -177 180 -76 -75 12 11 16 mmp 15 3% 3% 1% 4% -64 -65 -63 -65 103 103 9 10 10 mmt 10 2% 0% 2% 3% -63 -65 -64 -65 180 180 12 14 19 mmm 105 19% 21% 16% 19% -66 -65 -60 -65 -67 -70 11 13 16 86% 91% 84% 83% 472/550 175 112 185 Glutamate pt-20° 80 5% 1% 9% 7% 63 62 -175 180 -18 -20 -90 to 90 14 13 23 pm0° 32 2% 0% 0% 4% 71 70 -79 -80 5 0 -50 to 50 14 13 17 tp10° 91 6% 10% 2% 6% -177 -177 65 65 13 10 -10 to 90 14 13 17 tt 0° 350 24% 25% 42% 18% -177 -177 178 180 2 0 -90 to 90 14 14 30 tm-20° 17 1% 1% 1% 1% -177 -80 -25 -50 to 10 13 13 15 mp0° 88 6% <1% 2% 10% -65 -65 85 85 -3 0 -60 to 60 14 13 25 mt-10° 484 33% 36% 29% 32% -67 -67 177 180 -10 -10 -90 to 90 13 16 25 mm-40° 197 13% 19% 7% 12% -65 -65 -58 -65 -40 -40 -90 to 30 14 14 25 91% 92% 92% 90% 1339/1470 394 225 720 Glutamine pt 20° 37 4% 1% 5% 6% 64 62 180 180 20 20 -90 to 90 13 14 16 pm0° 15 2% 0% 1% 3% 70 -75 0 -60 to 60 tp-100° 14 2% 4% 2% <1% -177 65 -100 -150 to 0 tp60° 78 9% 13% 9% 7% -175 -177 64 65 60 60 0 to 90 14 15 24 tt 0 ° 140 16% 16% 29% 12% -174 -177 173 180 -5 0 -90 to 90 14 13 40 mp0° 24 3% <1% 1% 5% -65 85 0 -60 to 60 mt -30° 304 35% 40% 26% 36% -67 -67 177 180 -25 -25 -90 to 90 16 15 37 mm-40° 127 15% 12% 13% 17% -66 -65 -60 -65 -40 -40 -95 to 0 16 18 26 mm100° 22 3% 4% 1% 2% -65 -65 100 0 to 150 88% 89% 86% 88% 761/863 229 137 395 c2 Aspartate range p-10° 203 10% 1% 2% 13% 61 62 -4 -10 -90 to 0 9 19 p30° 194 9% 1% 5% 12% 65 62 9 30 0 to 90 8 14 t0° 438 21% 8% 44% 20% -176 -177 1 0 -50 to 50 12 30 t70° 118 6% 11% 7% 4% -179 -177 65 65 50 to 90 12 18 m -20° 1088 51% 77% 38% 47% -71 -70 -15 -15 -90 to 20 10 16 96% 97% 95% 96% 2041/2124 365 232 1444 Asparagine p-10° 103 7% 0% 1% 10% 63 62 -13 -10 -90 to 0 8 9 p30° 132 9% <1% 7% 12% 64 62 34 30 0 to 90 6 7 t-20° 177 12% 5% 21% 12% -174 -174 -20 -20 -120 to 0 5 21 t30° 228 15% 13% 18% 15% -168 -177 31 30 0 to 80 14 22 m-20° 580 39% 65% 28% 33% -71 -65 -23 -20 -60 to 10 10 20 m-80° 118 8% 8% 9% 8% -71 -65 -76 -75 -100 to -60 9 9 m120° 58 4% 3% 3% 4% -64 -65 132 120 60 to 160 9 18 94% 95% 88% 95% 1396/1490 293 179 924 Name # % alpha beta other c1 c1 c2 c2 c2 c1 c2 Isoleucine mode comm. mode comm. range 1/2 Width at 1/2 Height pp 10 1% <1% 1% <1% 62 100 pt 216 13% 4% 13% 22% 61 62 171 170 10 10 tp 36 2% 2% 1% 4% -169 -177 66 66 13 11 tt 127 8% 1% 8% 14% -174 -177 167 165 13 11 mp 19 1% 0% 2% 1% -65 100 mt 993 60% 81% 58% 41% -66 -65 169 170 10 10 mm 242 15% 10% 16% 17% -57 -57 -59 -60 10 10 99% 99% 98% 99% 1643/1667 496 629 518 Leucine pp 21 1% <1% 2% 1% 62 80 tp 750 29% 30% 36% 23% 177 -177 63 65 10 10 tt 49 2% 1% 3% 1% -172 -172 147 145 120 to 180 9 9 mp 63 2% 1% 5% 2% -85 -85 66 65 45 to 105 11 14 mt 1548 59% 62% 46% 66% -65 -65 174 175 11 11 93% 95% 93% 93% 2431/2602 836 644 951 Histidine p-80° 51 9% 0% 6% 13% 60 62 -75 -75 -120 to -50 10 12 p80° 26 4% 0% 4% 6% 61 62 78 80 50 to 120 13 10 t-160° 31 5% 5% 14% 1% -178 -177 -163 -165 150 to -120 12 20 t-80° 64 11% 17% 9% 9% -173 -177 -81 -80 -120 to -50 10 22 t60° 94 16% 24% 17% 12% -178 -177 62 60 50 to 120 13 19 m-70° 174 29% 26% 30% 30% -60 -65 -69 -70 -120 to -30 11 23 m170° 44 7% 9% 3% 9% -63 -65 165 165 120 to -160 10 16 m80° 78 13% 14% 10% 14% -66 -65 83 80 50 to 120 11 18 94% 94% 92% 95% 562/598 124 143 295 Tryptophan p-90° 67 11% 2% 13% 14% 58 62 -87 -90 -130 to -60 12 10 p90° 34 6% 1% 9% 6% 60 62 92 90 60 to 130 12 8 t-105° 100 16% 27% 10% 14% 178 -177 -105 -105 -130 to -60 16 14 t90° 109 18% 28% 14% 15% -178 -177 88 90 0 to 100 10 11 m-90° 31 5% 0% 7% 7% -70 -65 -87 -90 -130 to -60 9 12 m0° 48 8% 15% 2% 8% -66 -65 -4 -5 -40 to 20 9 20 m95° 195 32% 22% 43% 29% -69 -65 95 95 60 to 130 11 19 94% 95% 98% 92% 584/618 140 175 269 Tyrosine p90° 182 13% 1% 21% 12% 63 62 89 90 "60 to 90, -90 to-60" 13 13 t80° 486 34% 55% 25% 30% 176 -177 77 80 "20 to 90, -90 to -75" 11 14 m-85° 618 43% 26% 50% 45% -65 -65 -87 -85 "50 to 90, -90 to -50" 11 21 m -30° 124 9% 15% 4% 9% -64 -65 -42 -30 "-50 to 0, 0 to 50" 11 18 98% 97% 99% 97% 1410/1443 290 468 652 Phenylalanine p90° 202 13% 1% 24% 11% 59 62 88 90 "60 to 90, -90 to-60" 11 11 t80° 522 33% 57% 18% 29% 177 -177 80 80 "20 to 90, -90 to -75" 13 17 m-85° 697 44% 29% 51% 47% -64 -65 -83 -85 "50 to 90, -90 to -50" 12 17 m -30° 149 9% 12% 5% 11% -64 -65 -19 -30 "-50 to 0, 0 to 50" 9 20 98% 97% 99% 98% 1570/1599 389 514 667 Proline Cg endo 379 44% 23% 54% 43% 30 30 15 to 60 7 Cg exo 372 43% 68% 28% 44% -29 -30 -60 to -15 6 "cis, Cg endo" 56 6% 0% 1% 7% 31 30 15 to 60 5 93% 91% 84% 94% 807/928 20 57 730 Name # % alpha beta other c1 c1 c1 Threonine act. com. 1/2 Width at 1/2 Height p 1200 49% 25% 31% 65% 59 62 10 t 169 7% 0% 13% 6% -171 -175 6 m 1062 43% 74% 55% 29% -61 -65 7 99% 100% 99% 99% 2431/2447 395 672 1364 Valine p 169 6% 2% 8% 8% 63 63 "=""177""f" 8 t 1931 73% 90% 72% 63% 175 175 "=""-65""" 8 m 526 20% 7% 20% 28% -64 -60 "=""60""" 7 99% 100% 99% 99% 2626/2649 622 1080 924 Serine p 1201 48% 33% 36% 55% 64 62 10 t 541 22% 22% 34% 18% 178 -177 11 m 714 29% 44% 29% 25% -65 -65 9 98% 98% 100% 98% 2456/2498 350 485 1621 Cysteine p 64 23% 5% 23% 34% 55 62 14 t 74 26% 20% 45% 21% -177 -177 10 m 142 50% 75% 32% 43% -65 -65 11 99% 100% 100% 98% 280/285 85 65 130 "a ""mode"" indicates the peak of the smoothed distribution, ""comm."" indicates the common-atom value (given in bold face)." b Mode and 1/2 width at 1/2 height values are not given for minor rotamers. c <1% indicates a value between 0.5% and 0%. 0% indicates no observations. d Total number of rotameric side chains / Total number that pass all data filters. e Ranges used in determining frequencies are normally common-atom values ±30°. Exceptions (always in the terminal c value) are listed here. "f Standard conventions 28,29 result in c angles being named differently for Val than for Thr and Ile. These figures indicate the equivalent angles."