Residue-by-residue listing for 1abc Page 9 ---------------------------------------- M A I N C H A I N B O N D L E N G T H S A N D B O N D A N G L E S ..................................... Small molecule data ......................................... <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N --------------------------------------------------------------------------------------------------- Any - 1.231 - - - - - - - - - - ( 0.020) Pro 1.341 - - - 1.466 122.60 116.90 - - 111.80 103.00 122.00 ( 0.016) ( 0.015) ( 5.00) ( 1.50) ( 2.50) ( 1.10) ( 1.40) Except Pro 1.329 - - - - - - - - - - 123.00 ( 0.014) ( 1.60) Gly - - 1.516 - 1.451 120.60 116.40 120.80 - 112.50 - - ( 0.018) ( 0.016) ( 1.70) ( 2.10) ( 2.10) ( 2.90) Except Gly - - 1.525 - - - - 120.80 - - - - ( 0.021) ( 1.70) Ala - - - 1.521 - - - - 110.50 - 110.40 - ( 0.033) ( 1.50) ( 1.50) Ile,Thr,Val - - - 1.540 - - - - 109.10 - 111.50 - ( 0.027) ( 2.20) ( 1.70) Except Gly,Pro - - - - 1.458 121.70 116.20 - - 111.20 - - ( 0.019) ( 1.80) ( 2.00) ( 2.80) The rest - - - 1.530 - - - - 110.10 - 110.50 - ( 0.020) ( 1.90) ( 1.70) Note. The table above shows the mean values obtained from small molecule data by Engh & Huber (1991). The values shown in brackets are standard deviations ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 1A PRO 1 - 1.242 1.516 1.515 1.464 - 116.17 116.50 110.93 111.72 102.81 127.32 +** +*** +*** 2A GLN 2 1.320 1.237 1.503 1.462 1.487 117.31 115.43 122.24 125.94 100.74 112.42 122.03 * *** +* ** *8.3* +*** * *8.3* 3A ILE 3 1.300 1.225 1.543 1.551 1.485 121.53 112.50 124.70 116.35 100.85 112.29 122.80 ** * +* ** *** +*** +*** 4A THR 4 1.285 1.233 1.521 1.556 1.461 133.90 115.15 116.07 120.21 108.60 99.88 128.50 *** *6.8* +** *5.0* *6.8* *** *6.8* 5A LEU 5 1.350 1.243 1.492 1.538 1.455 117.59 115.86 112.72 120.03 119.98 104.38 131.23 +* +* ** *4.8* *5.2* *** +*** *5.1* *5.2* 6A TRP 6 1.318 1.235 1.520 1.525 1.439 121.13 116.40 113.49 112.48 104.02 119.07 130.11 **** * +** *5.0* **** *5.0* 7A GLN 7 1.326 1.237 1.534 1.485 1.490 118.29 115.65 118.98 105.39 106.27 118.29 125.15 ** +* +* * ** +* *4.6* * *4.6* 8A ARG 8 1.332 1.245 1.545 1.528 1.478 119.66 117.06 117.16 106.20 108.58 111.47 125.72 * * ** ** +* ** 9A PRO 9 1.339 1.257 1.534 1.495 1.468 123.97 118.98 124.33 108.09 113.38 102.43 116.69 * +* * ** * +*** +*** 10A LEU 10 1.314 1.200 1.531 1.503 1.470 125.59 110.48 117.71 104.80 114.25 113.30 131.42 * +* * ** +** +* +** * +* *5.3* *5.3* 11A VAL 11 1.292 1.253 1.524 1.571 1.447 128.97 110.92 127.46 117.52 114.55 96.67 121.62 +** * * **** +** +*** +*** * *8.7* *8.7* Residue-by-residue listing for 1abc Page 10 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 12A THR 12 1.317 1.252 1.535 1.573 1.464 123.18 109.96 118.25 111.35 109.25 115.96 131.77 * * *** * * +** *5.5* *5.5* 13A ILE 13 1.356 1.253 1.536 1.548 1.479 116.85 113.33 120.48 114.83 109.05 111.85 126.16 +* * * +** * +** +* +** 14A ARG 14 1.333 1.234 1.538 1.500 1.477 117.90 112.45 117.84 106.06 100.09 126.13 129.70 * * ** +* +* ** +*** * 9.2* **** * 9.2* 15A ILE 15 1.286 1.217 1.507 1.559 1.499 115.81 114.14 121.30 123.68 97.21 115.07 124.07 *** ** *** * *6.6* *5.0* ** *6.6* 16A GLY 16 1.329 1.247 1.519 - 1.454 125.34 110.85 124.74 - 124.24 - 124.40 +** +** +* **** **** 17A GLY 17 1.328 1.259 1.514 - 1.441 126.47 117.43 115.27 - 110.68 - 127.29 * *** +** +** *** 18A GLN 18 1.332 1.255 1.543 1.511 1.496 119.12 115.05 124.08 112.30 110.02 113.44 120.75 * +* * +* * +* * +* 19A LEU 19 1.313 1.219 1.589 1.474 1.457 125.14 108.96 122.91 108.57 99.88 128.67 128.12 * *** +** +* +*** * **** *10.7* *** *10.7* 20A LYS 20 1.306 1.235 1.534 1.509 1.447 124.98 113.58 122.49 113.68 104.37 110.54 123.85 +* * +* * +* ** ** 21A GLU 21 1.282 1.232 1.548 1.534 1.432 134.54 114.97 117.02 104.27 106.92 114.16 127.96 *** * * *7.1* ** *** +* ** *** *7.1* 22A ALA 22 1.337 1.255 1.542 1.521 1.462 116.88 105.96 122.71 108.07 107.44 116.46 131.28 * +** *5.1* * +* * **** *5.2* *5.2* 23A LEU 23 1.328 1.228 1.517 1.527 1.458 120.60 114.93 119.56 110.73 112.47 106.38 125.50 ** +* ** 24A LEU 24 1.302 1.219 1.544 1.530 1.459 126.00 117.71 130.50 118.88 105.24 103.19 111.77 +* ** *5.7* *4.6* ** **** *7.0* *7.0* 25A ASP 25 1.306 1.269 1.517 1.554 1.456 129.25 114.22 124.93 115.87 118.30 100.31 120.85 +* +* * **** ** *** +** *6.0* * *6.0* 26A THR 26 1.346 1.209 1.520 1.573 1.463 121.20 123.33 119.78 109.55 110.64 109.60 116.88 * * * +*** * +*** +*** 27A GLY 27 1.282 1.249 1.529 - 1.447 131.85 116.59 116.84 - 109.66 - 126.56 *** *6.6* +* ** *6.6* 28A ALA 28 1.312 1.234 1.523 1.541 1.456 126.20 116.55 120.71 107.31 109.72 118.03 122.69 * ** ** *5.1* *5.1* 29A ASP 29 1.307 1.212 1.537 1.529 1.467 122.86 117.07 122.11 103.91 112.02 111.29 120.39 +* *** +* *** 30A ASP 30 1.310 1.226 1.520 1.544 1.449 127.10 112.65 120.65 109.73 114.84 104.13 126.68 * +** +* * +*** ** +*** 31A THR 31 1.345 1.248 1.532 1.571 1.474 116.98 113.40 120.78 113.86 106.13 109.37 125.81 * * +** * ** +* * +* +** 32A VAL 32 1.331 1.223 1.525 1.505 1.475 119.94 111.52 123.45 122.02 108.90 114.32 125.00 * ** +* *5.9* +* * *5.9* 33A LEU 33 1.335 1.229 1.538 1.535 1.452 124.12 109.70 130.33 115.88 109.33 108.79 119.94 * *** *5.6* *** * +* *5.6* 34A GLU 34 1.309 1.254 1.533 1.509 1.456 125.25 116.19 116.10 101.57 100.44 112.04 127.54 * * * +* +** **** +*** +** **** 35A GLU 35 1.308 1.234 1.515 1.535 1.479 120.27 118.10 121.82 109.90 118.04 110.72 120.08 +* * ** +* ** 36A MET 36 1.313 1.256 1.543 1.498 1.464 128.24 111.66 121.10 108.75 107.95 116.86 127.24 * * +* +*** ** * +*** +** +*** 37A ASN 37 1.336 1.228 1.546 1.517 1.483 116.07 110.28 122.68 117.93 102.02 120.67 126.95 * * *** +** * **** *** *6.0* ** *6.0* 38A LEU 38 1.315 1.244 1.561 1.510 1.452 124.20 109.66 123.04 110.87 103.47 118.88 127.18 * +* * * *** * +** *4.9* +** *4.9* Residue-by-residue listing for 1abc Page 11 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 39A PRO 39 1.332 1.242 1.523 1.537 1.475 119.03 119.20 122.47 117.22 109.23 101.81 118.32 +* +*** * * +** +*** 40A GLY 40 1.316 1.243 1.526 - 1.452 128.48 112.85 130.04 - 117.64 - 117.06 *4.6* +* **** +* +*** *4.6* 41A LYS 41 1.320 1.260 1.517 1.517 1.468 128.49 121.67 119.91 113.63 102.98 106.11 118.32 * +*** +** +* +** +** +** +*** 42A TRP 42 1.305 1.261 1.538 1.514 1.475 123.99 112.48 125.58 116.67 105.91 112.68 121.94 +* * * +* +** *** +* * *** 43A LYS 43 1.318 1.219 1.516 1.491 1.473 118.71 114.49 115.72 115.71 98.60 117.43 129.68 +* +* +** +** **** **** **** **** 44A PRO 44 1.311 1.264 1.531 1.532 1.467 121.03 121.33 110.74 106.39 107.66 103.79 127.92 +* +* +** *5.9* +* +* **** *5.9* 45A LYS 45 1.287 1.238 1.526 1.548 1.467 124.68 113.00 126.39 106.07 116.20 113.46 120.54 +** +* +* *** ** +* +* +* *** 46A MET 46 1.327 1.237 1.498 1.527 1.449 125.58 115.78 121.71 109.40 123.60 103.59 122.25 * ** **** **** **** 47A ILE 47 1.320 1.240 1.559 1.579 1.499 127.75 118.29 122.00 113.59 111.03 107.60 119.68 +* * ** *** * ** ** ** *** 48A GLY 48 1.320 1.237 1.511 - 1.476 123.67 116.41 117.59 - 109.82 - 125.99 +* +* +* +* +* 49A GLY 49 1.328 1.255 1.541 - 1.513 120.90 120.40 112.49 - 107.85 - 127.08 * * +*** +* +*** +* +** +*** 50A ILE 50 1.340 1.250 1.564 1.576 1.459 117.26 122.23 113.96 103.74 106.86 128.41 123.81 +* * ** *** **** ** +* * 9.9* * 9.9* 51A GLY 51 1.307 1.252 1.507 - 1.470 121.92 120.17 120.46 - 122.37 - 119.36 +* * * +* *** ** *** 52A GLY 52 1.312 1.265 1.536 - 1.485 127.37 117.25 119.14 - 106.96 - 123.60 * +* * ** +*** +* +*** 53A PHE 53 1.329 1.206 1.522 1.549 1.484 124.68 117.19 121.73 106.02 118.52 112.10 120.96 * * +* ** +** * +** 54A ILE 54 1.319 1.226 1.546 1.579 1.436 130.67 109.33 122.23 102.39 106.47 125.81 128.40 * * *5.0* *** *** +* *8.4* *** *8.4* 55A LYS 55 1.298 1.265 1.541 1.546 1.448 123.61 114.60 116.96 107.17 107.12 115.85 128.41 ** +* * ** +* * *** *** *** 56A VAL 56 1.325 1.235 1.511 1.551 1.496 117.34 120.30 118.66 116.87 108.79 111.43 121.04 +* ** ** * +*** * +*** 57A ARG 57 1.303 1.220 1.509 1.502 1.515 119.69 120.17 118.65 120.37 97.09 109.99 120.83 +* * +** * +* * *5.4* *5.0* * *5.4* 58A GLN 58 1.275 1.237 1.522 1.562 1.416 135.11 113.19 123.54 106.67 119.78 107.35 123.02 +*** +* ** *7.4* +* +* +* *** +* *7.4* 59A TYR 59 1.323 1.204 1.512 1.517 1.444 127.22 113.43 125.37 106.19 112.33 111.99 121.08 * *** * +** ** * *** 60A ASP 60 1.296 1.223 1.527 1.537 1.452 129.15 111.46 122.73 112.94 114.08 107.28 125.59 ** **** ** * * * +* +* **** 61A GLN 61 1.318 1.231 1.542 1.532 1.438 129.93 111.06 129.09 117.52 109.64 118.59 119.74 * *4.6* +** *4.9* +*** *4.8* ** *4.9* 62A ILE 62 1.335 1.220 1.531 1.576 1.442 132.24 120.27 113.81 105.91 108.13 108.64 125.92 * *5.9* ** **** * * +* +* *5.9* 63A PRO 63 1.314 1.262 1.503 1.554 1.473 128.07 121.84 114.76 107.17 114.18 104.92 123.34 +* +* * * * *** +*** +* +* +*** 64A VAL 64 1.327 1.221 1.507 1.528 1.477 115.31 120.29 112.31 110.68 102.65 113.55 127.36 +*** ** *5.0* *** * +** *5.0* 65A GLU 65 1.303 1.242 1.522 1.519 1.489 119.86 119.30 116.24 106.87 108.02 110.12 124.42 +* +* * +* +** +* * +** Residue-by-residue listing for 1abc Page 12 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 66A ILE 66 1.313 1.245 1.530 1.566 1.444 123.26 - 117.16 103.67 114.69 112.96 - * ** ** * ** 67A GLY 68 - 1.266 1.512 - 1.432 - 118.58 114.93 - 111.13 - 126.41 +* * * +** ** +** 68A HIS 69 1.320 1.250 1.530 1.534 1.464 114.64 110.96 122.16 108.11 97.96 123.30 126.86 +*** +** * *4.7* *7.5* ** *7.5* 69A LYS 70 1.287 1.244 1.543 1.522 1.462 122.21 113.74 121.37 111.72 111.60 107.24 124.72 +** * +* * +** 70A ALA 71 1.320 1.242 1.522 1.546 1.443 129.70 128.38 113.33 109.79 109.92 102.73 118.24 **** *6.1* **** *5.1* +** *6.1* 71A ILE 72 1.291 1.237 1.544 1.581 1.438 132.56 119.80 113.95 106.52 106.56 124.12 126.22 +** +* * *6.0* +* **** * +* *7.4* ** *7.4* 72A GLY 73 1.314 1.263 1.504 - 1.446 120.50 111.40 122.72 - 118.40 - 125.88 * +* ** ** +* ** 73A THR 74 1.344 1.270 1.524 1.558 1.504 119.57 109.22 127.49 118.05 101.89 118.32 123.04 * +* ** * *** +*** **** *** **** **** 74A VAL 75 1.314 1.248 1.559 1.559 1.448 127.10 112.79 118.35 111.70 100.07 113.50 128.80 * +* *** +* * * +*** * +*** +*** 75A LEU 76 1.320 1.251 1.520 1.519 1.449 125.94 116.85 118.38 109.70 114.51 103.26 124.76 * ** * * **** * **** 76A VAL 77 1.316 1.223 1.539 1.525 1.474 119.04 110.48 117.50 109.12 108.49 116.72 132.01 * +** +* *** *5.6* *5.6* 77A GLY 78 1.328 1.247 1.535 - 1.458 122.49 114.91 118.86 - 109.41 - 126.09 * * * +* +* 78A PRO 79 1.338 1.236 1.519 1.550 1.443 125.79 119.96 117.05 109.87 117.10 106.13 122.99 +* ** ** ** +** +** 79A THR 80 1.287 1.241 1.517 1.586 1.462 124.48 118.08 121.58 116.49 108.90 111.63 120.28 +** +* +* *** +* *** 80A PRO 81 1.313 1.233 1.525 1.539 1.456 123.64 117.06 122.47 106.75 114.14 105.70 120.34 +* +* ** * ** 81A VAL 82 1.304 1.243 1.540 1.519 1.478 127.57 113.81 124.81 115.89 103.92 108.21 121.32 +* * *** * ** *** +** +* * *** 82A ASN 83 1.306 1.259 1.536 1.519 1.436 130.40 118.00 114.20 109.94 107.51 110.10 127.73 +* * * *4.8* +*** * +** *4.8* 83A ILE 84 1.324 1.274 1.514 1.567 1.496 114.56 116.62 125.93 117.87 113.87 104.81 117.31 ** ** +*** *** +*** +*** +*** +*** 84A ILE 85 1.316 1.271 1.554 1.564 1.480 124.64 119.23 120.53 111.17 102.92 110.06 120.24 +* * * +* +* +** +* +** 85A GLY 86 1.321 1.230 1.513 - 1.452 122.48 115.70 120.87 - 112.24 - 123.43 * * 86A ARG 87 1.316 1.257 1.552 1.527 1.457 127.39 118.39 115.64 105.20 111.07 116.10 125.96 * * *** * *** +** *** +* *** 87A ASN 88 1.326 1.250 1.528 1.545 1.464 122.67 116.63 120.32 111.33 113.19 112.86 122.94 * * 88A LEU 89 1.318 1.240 1.536 1.504 1.451 123.74 119.60 118.06 112.63 109.24 114.68 122.34 * * +* +* * ** ** 89A LEU 90 1.317 1.255 1.534 1.512 1.475 125.45 109.39 127.98 114.00 115.24 102.65 122.59 * ** *** **** ** * *4.6* *4.6* 90A THR 91 1.348 1.251 1.552 1.577 1.443 119.14 116.45 119.62 111.21 108.21 118.94 123.93 * * * * * * **** **** 91A GLN 92 1.312 1.251 1.528 1.519 1.473 117.13 116.66 113.70 111.29 110.09 115.28 129.40 * +** **** +** **** **** 92A ILE 93 1.321 1.246 1.527 1.564 1.486 119.14 114.12 120.11 114.84 107.79 110.48 125.72 * * * +** * +* +** Residue-by-residue listing for 1abc Page 13 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 93A GLY 94 1.319 1.264 1.532 - 1.463 128.09 - 118.11 - 114.65 - - +* **** * **** 94A THR 96 - 1.250 1.523 1.588 1.490 - 127.17 110.86 112.89 111.28 107.63 121.92 +* +* *5.5* *5.8* +* ** *5.8* 95A LEU 97 1.308 1.236 1.530 1.477 1.467 126.14 117.62 124.05 111.37 105.14 113.42 118.31 * +** ** +* ** +* +** +** 96A ASN 98 1.280 1.225 1.520 1.528 1.476 129.17 118.58 116.83 114.76 109.65 105.91 124.58 +*** **** * ** ** +** **** 97A PHE 99 1.296 1.267 1.550 1.518 1.464 128.46 - 118.72 110.55 110.33 115.96 - ** +* * +*** * *** +*** 98B PRO 1 - 1.243 1.522 1.541 1.454 - 109.51 128.88 106.57 117.51 101.50 121.60 *4.9* *4.8* +* ** * *4.9* 99B GLN 2 1.326 1.240 1.548 1.504 1.483 124.83 118.65 109.42 109.01 98.04 120.75 131.82 * * * +* * *6.7* *4.7* *6.0* *5.5* *6.7* 100B ILE 3 1.308 1.225 1.520 1.586 1.483 117.75 120.07 116.01 108.79 112.53 107.83 123.89 * +* * ** +* +** ** +** 101B THR 4 1.326 1.283 1.541 1.568 1.465 122.16 113.82 120.87 113.45 109.99 115.93 125.30 +** * * +* +** * +** 102B LEU 5 1.352 1.252 1.528 1.559 1.454 123.90 120.20 120.36 115.94 120.84 102.13 119.41 +* * * * +* *** *** *4.9* ** *4.9* 103B TRP 6 1.319 1.250 1.538 1.538 1.478 128.88 114.83 122.02 107.95 107.72 117.52 123.14 * +*** * * **** **** 104B GLN 7 1.324 1.234 1.506 1.527 1.487 116.45 120.11 119.91 119.86 107.41 110.91 119.96 +* +** +* *5.1* * +* *5.1* 105B ARG 8 1.310 1.268 1.493 1.517 1.510 118.26 120.54 117.35 113.90 108.77 103.11 122.11 * +* +* +** +* ** ** +* **** **** 106B PRO 9 1.326 1.213 1.512 1.520 1.481 119.44 120.18 116.39 119.29 115.51 102.76 123.38 ** +** *4.8* * *4.8* 107B LEU 10 1.344 1.229 1.522 1.525 1.464 127.64 117.57 117.86 106.08 112.93 117.12 124.25 * *** +* ** +*** +*** 108B VAL 11 1.299 1.250 1.528 1.565 1.471 123.39 116.66 122.01 116.62 110.47 97.43 121.29 ** *** *8.3* * *8.3* 109B THR 12 1.329 1.236 1.535 1.574 1.469 119.50 110.67 120.87 110.62 105.76 118.31 128.23 * * +** +* **** *** **** 110B ILE 13 1.292 1.240 1.538 1.575 1.435 134.52 113.70 122.06 104.07 107.89 115.37 123.96 +** * * *7.1* * ** * ** *7.1* 111B ARG 14 1.309 1.234 1.514 1.527 1.484 118.80 118.34 116.58 112.06 110.83 109.94 125.00 * * +* * ** * * ** 112B ILE 15 1.308 1.252 1.531 1.559 1.479 120.23 112.62 118.14 107.18 107.60 113.41 129.18 * * * +* +* * * +*** +*** 113B GLY 16 1.331 1.273 1.548 - 1.510 114.63 114.31 120.60 - 98.93 - 125.04 ** +* +*** +*** *4.7* * *4.7* 114B GLY 17 1.315 1.241 1.525 - 1.494 115.24 110.61 128.07 - 107.60 - 121.32 +** *** +** *** +* * *** 115B GLN 18 1.314 1.244 1.522 1.521 1.472 123.31 109.12 124.39 116.18 112.81 111.06 126.49 * +*** ** *** ** +*** 116B LEU 19 1.338 1.243 1.516 1.513 1.480 118.92 121.79 113.63 124.12 97.28 104.82 124.39 * +* +** **** *7.4* *5.0* *** *7.4* 117B LYS 20 1.303 1.257 1.527 1.550 1.484 123.31 117.18 125.33 114.10 115.00 105.88 117.37 +* * * +** ** * +** +*** +*** 118B GLU 21 1.324 1.258 1.539 1.505 1.482 122.94 114.95 119.14 106.25 105.95 121.61 125.83 * * * ** +* *6.5* +* *6.5* 119B ALA 22 1.313 1.224 1.514 1.544 1.483 118.99 121.31 116.72 114.12 109.70 109.02 121.97 * * +* +** ** ** +** Residue-by-residue listing for 1abc Page 14 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 120B LEU 23 1.290 1.240 1.509 1.522 1.465 123.46 118.76 119.91 112.10 109.31 108.27 121.32 +** * * * * +** 121B LEU 24 1.333 1.273 1.548 1.516 1.498 120.02 116.59 118.03 111.75 110.61 104.81 125.00 ** * ** +* *** * *** 122B ASP 25 1.323 1.240 1.505 1.520 1.464 116.09 108.58 127.96 113.77 122.66 101.49 123.08 *** +*** **** +* **** *5.3* *5.3* 123B THR 26 1.338 1.258 1.519 1.558 1.487 122.21 124.82 114.37 117.65 108.75 110.82 120.60 * +* **** +*** +*** * **** 124B GLY 27 1.309 1.264 1.521 - 1.449 126.61 118.66 122.31 - 113.09 - 118.93 * +* +*** * +** +*** 125B ALA 28 1.349 1.258 1.498 1.533 1.455 123.10 117.63 116.13 108.62 109.76 111.80 125.95 * * * +** * +* +** 126B ASP 29 1.306 1.249 1.528 1.525 1.475 119.27 117.33 110.56 107.50 107.87 121.48 132.11 +* * *6.0* * * *6.5* *5.7* *6.5* 127B ASP 30 1.307 1.244 1.536 1.523 1.454 121.64 109.17 118.33 108.67 109.34 114.94 132.48 +* +*** * +** *5.9* *5.9* 128B THR 31 1.368 1.245 1.529 1.558 1.481 118.21 115.27 119.64 111.71 101.32 114.06 125.03 +** * +* * +*** +* * +*** 129B VAL 32 1.283 1.238 1.520 1.538 1.444 128.96 112.90 126.66 124.36 108.68 110.27 120.39 *** **** +* *** *6.9* +* *6.9* 130B LEU 33 1.326 1.224 1.525 1.544 1.464 122.65 112.66 121.20 116.37 104.60 107.48 126.07 +* *** ** +* +* *** 131B GLU 34 1.323 1.253 1.535 1.496 1.460 115.59 113.12 119.35 103.85 106.69 118.74 127.53 * +* *** +* *** +* *4.8* +** *4.8* 132B GLU 35 1.322 1.238 1.538 1.515 1.472 118.31 107.99 131.27 113.77 108.19 115.84 120.66 +* **** *6.2* +* * *** * *6.2* 133B MET 36 1.297 1.232 1.555 1.500 1.432 134.23 106.85 128.22 114.32 106.00 114.15 124.93 ** * * * *7.0* *4.7* **** ** +* ** * *7.0* 134B ASN 37 1.331 1.228 1.518 1.560 1.485 121.49 117.19 117.62 114.96 117.46 105.51 125.19 +* * +* +** ** +** * +** 135B LEU 38 1.332 1.234 1.543 1.516 1.472 117.64 111.48 122.29 110.14 109.67 116.18 126.23 ** ** *** ** *** 136B PRO 39 1.312 1.252 1.531 1.526 1.473 120.09 116.60 121.35 111.04 103.67 103.88 121.97 +* * *** *** 137B GLY 40 1.297 1.243 1.540 - 1.466 121.26 108.68 125.02 - 106.21 - 126.26 ** * +*** ** ** ** +*** 138B LYS 41 1.308 1.252 1.540 1.516 1.448 125.20 111.95 119.74 108.72 102.99 111.92 128.31 * * +* ** +** *** *** 139B TRP 42 1.323 1.238 1.523 1.543 1.465 121.54 112.19 123.05 111.98 111.48 111.63 124.75 ** * * ** 140B LYS 43 1.321 1.234 1.543 1.521 1.461 127.35 114.35 120.30 105.66 103.52 115.45 125.31 *** ** +** +** * *** 141B PRO 44 1.304 1.220 1.529 1.533 1.466 118.38 115.24 125.74 115.04 101.33 103.73 119.02 ** * +** +** **** ** **** 142B LYS 45 1.295 1.224 1.546 1.496 1.452 131.71 106.82 125.61 113.80 103.75 122.91 127.43 ** +* *5.6* *4.7* +** +* +** *7.3* +** *7.3* 143B MET 46 1.285 1.243 1.516 1.560 1.470 127.93 110.54 120.55 118.29 107.22 106.29 128.39 *** * *** +** **** * ** *** **** 144B ILE 47 1.339 1.277 1.539 1.546 1.487 118.23 116.82 124.22 121.49 103.24 108.58 118.87 ** +* +* ** *5.6* +** +* +** *5.6* 145B GLY 48 1.292 1.257 1.531 - 1.466 124.02 111.96 124.15 - 118.42 - 123.88 +** * ** ** +* ** +** 146B GLY 49 1.343 1.242 1.522 - 1.480 120.09 122.98 110.25 - 109.25 - 126.77 +* *** *5.0* * ** *5.0* Residue-by-residue listing for 1abc Page 15 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 147B ILE 50 1.323 1.263 1.531 1.566 1.464 118.73 124.43 114.59 106.41 110.53 110.15 120.86 +* +* **** +*** * * **** 148B GLY 51 1.324 1.231 1.507 - 1.477 121.91 118.84 121.20 - 118.72 - 119.95 +* * ** +* ** 149B GLY 52 1.310 1.259 1.517 - 1.448 133.63 113.75 122.12 - 119.91 - 124.08 * * *7.7* * +** *7.7* 150B PHE 53 1.352 1.228 1.500 1.583 1.464 124.63 115.99 123.89 108.24 117.40 107.71 120.11 +* * +** +* +* ** +* +* +** 151B ILE 54 1.309 1.253 1.550 1.561 1.471 128.29 113.07 122.37 110.13 107.45 116.75 124.48 * * * +*** +* * *** +*** 152B LYS 55 1.296 1.254 1.519 1.531 1.498 118.51 108.79 122.84 118.90 108.90 110.14 128.35 ** * ** +* +*** * *4.6* *** *4.6* 153B VAL 56 1.353 1.233 1.540 1.545 1.497 115.29 109.31 117.22 109.22 107.68 116.77 133.44 +* ** +*** *** ** * *** *6.5* *6.5* 154B ARG 57 1.313 1.225 1.516 1.494 1.459 121.88 114.80 122.32 111.36 98.42 113.26 122.86 * +* *4.6* +* *4.6* 155B GLN 58 1.275 1.238 1.519 1.544 1.464 125.65 111.41 123.58 111.63 112.25 106.53 124.99 +*** ** ** +* ** * +*** 156B TYR 59 1.311 1.221 1.519 1.497 1.469 127.75 115.92 119.13 109.04 109.64 112.02 124.91 * +* *** * *** 157B ASP 60 1.309 1.234 1.510 1.535 1.491 124.11 119.15 114.75 118.77 111.08 108.77 125.82 * +* * * +*** *4.6* * +* *4.6* 158B GLN 61 1.296 1.268 1.525 1.536 1.474 124.16 112.00 127.98 111.81 119.32 107.49 119.98 ** +* * ** **** +** +* +* **** 159B ILE 62 1.339 1.227 1.517 1.580 1.447 121.38 113.57 116.21 112.37 108.68 116.01 130.20 * * +** * +** *4.5* *4.5* 160B PRO 63 1.311 1.231 1.528 1.528 1.458 124.35 111.61 124.81 110.60 108.25 107.88 123.56 +* +*** ** * **** * **** 161B VAL 64 1.287 1.260 1.526 1.546 1.454 125.59 114.61 120.00 117.04 105.36 106.05 125.36 *** * ** +*** ** *** * +*** 162B GLU 65 1.315 1.237 1.526 1.480 1.495 122.31 109.09 125.75 117.04 105.86 113.80 125.13 +** +* +*** +** +*** +* +* * +*** 163B ILE 66 1.329 1.229 1.519 1.565 1.479 123.26 - 125.64 127.48 107.53 108.73 - * +** *8.4* * +* *8.4* 164B GLY 68 - 1.244 1.491 - 1.417 - 113.60 120.92 - 123.18 - 125.48 * ** * +*** +* +*** 165B HIS 69 1.299 1.266 1.541 1.579 1.456 130.37 121.23 118.56 108.94 104.19 107.33 120.17 ** +* ** *4.8* +** * +** +* +* *4.8* 166B LYS 70 1.308 1.226 1.534 1.524 1.470 118.92 112.16 125.72 106.16 106.95 115.48 122.08 +* +* ** +** ** +* +** +** 167B ALA 71 1.318 1.238 1.525 1.511 1.488 119.16 113.99 118.00 124.02 103.15 108.48 127.99 +* * * +* * 9.0* +** * *** * 9.0* 168B ILE 72 1.309 1.276 1.523 1.568 1.480 124.01 112.87 123.74 119.25 102.98 103.13 123.39 * ** * * * +* +* *4.6* +** *4.9* *4.9* 169B GLY 73 1.341 1.209 1.509 - 1.482 117.11 116.29 113.61 - 109.53 - 130.04 * +* ** *** * **** **** 170B THR 74 1.308 1.248 1.537 1.567 1.453 125.98 110.55 123.82 108.63 109.34 114.93 125.62 +* ** +** +* ** +* +** 171B VAL 75 1.318 1.239 1.516 1.557 1.465 121.31 113.20 120.31 112.02 107.71 107.48 126.44 * * * ** ** ** 172B LEU 76 1.294 1.232 1.518 1.534 1.446 127.03 119.49 116.51 113.45 109.49 101.08 124.00 +** +** +* +** +* *5.5* *5.5* 173B VAL 77 1.318 1.253 1.513 1.540 1.499 120.52 116.74 116.79 119.58 101.39 113.03 126.39 * ** ** *4.8* +*** ** *4.8* Residue-by-residue listing for 1abc Page 16 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 174B GLY 78 1.306 1.221 1.514 - 1.479 120.12 115.71 118.61 - 107.44 - 125.66 +* +* * +* +* +* 175B PRO 79 1.323 1.250 1.522 1.523 1.475 121.09 115.72 119.61 115.11 114.86 101.82 124.66 * +** * * +* +** 176B THR 80 1.331 1.232 1.524 1.575 1.470 123.14 118.19 116.64 112.80 109.28 103.16 125.17 * ** +* *4.9* * *4.9* 177B PRO 81 1.329 1.224 1.509 1.529 1.457 124.91 120.53 116.38 106.31 118.41 107.21 123.07 ** +** +* +** +*** +*** 178B VAL 82 1.289 1.248 1.531 1.535 1.447 128.14 110.21 120.92 108.13 105.91 113.95 128.87 +** +*** +** +* * +*** +*** 179B ASN 83 1.322 1.239 1.565 1.489 1.477 116.93 114.42 115.13 108.72 102.59 122.31 130.45 +* ** * +** *** *** *6.9* *4.7* *6.9* 180B ILE 84 1.311 1.249 1.527 1.597 1.450 122.13 120.28 116.67 108.48 115.49 106.00 123.05 * ** ** ** +* *** *** 181B ILE 85 1.317 1.246 1.557 1.561 1.489 124.25 115.11 121.10 110.28 102.89 118.24 123.76 +* +* * +** +*** +*** 182B GLY 86 1.294 1.230 1.503 - 1.465 122.13 119.81 113.67 - 111.19 - 126.42 ** +* *** ** *** 183B ARG 87 1.330 1.248 1.507 1.542 1.475 121.46 115.44 119.81 103.23 111.37 111.48 124.73 +*** * +*** 184B ASN 88 1.341 1.245 1.530 1.509 1.491 114.47 112.87 125.05 120.09 108.18 112.88 121.96 * +* **** +* +** *5.3* * * *5.3* 185B LEU 89 1.283 1.261 1.513 1.522 1.458 125.31 118.75 116.35 120.77 112.54 102.17 124.73 *** +* ** * +** *5.6* *4.9* * *5.6* 186B LEU 90 1.350 1.242 1.520 1.537 1.494 116.74 112.54 116.39 113.54 110.66 114.95 131.05 +* +* +** +* +** +* +** *5.0* *5.0* 187B THR 91 1.327 1.260 1.528 1.562 1.474 121.42 115.34 111.39 108.53 111.28 117.60 133.17 * *5.5* +*** *6.4* *6.4* 188B GLN 92 1.316 1.277 1.517 1.531 1.457 120.69 119.95 117.90 114.06 116.74 107.30 122.10 ** +* +* ** +* +* ** 189B ILE 93 1.331 1.258 1.554 1.555 1.493 120.32 117.06 127.44 120.04 108.75 111.03 115.45 * * +* +*** *5.0* *4.7* *5.0* 190B GLY 94 1.315 1.261 1.500 - 1.444 128.96 - 119.80 - 112.05 - - * +* *4.9* *4.9* 191B THR 96 - 1.228 1.533 1.599 1.456 - 116.33 122.09 113.50 110.00 112.66 121.56 ** +* ** 192B LEU 97 1.332 1.229 1.569 1.511 1.473 123.44 115.04 116.98 100.42 105.10 124.06 127.87 ** ** *5.1* ** *8.0* *** *8.0* 193B ASN 98 1.294 1.254 1.518 1.550 1.477 119.71 118.28 116.92 105.78 116.35 110.50 124.71 ** * * * * ** ** +* * ** 194B PHE 99 1.311 1.251 1.532 1.502 1.471 122.34 - 114.18 113.72 104.17 116.02 - * * +*** +* +** *** +*** 195C ACE 0 - 1.251 - - - - - - - - - 107.65 * * 9.6* * 9.6* 196C SER 1 1.356 1.241 1.514 1.515 1.434 118.03 105.58 126.37 108.26 119.30 113.48 128.05 +* * ** *5.3* *** +** +* *** *5.3* 197C LEU 2 1.338 1.209 1.510 1.500 1.469 119.69 115.84 119.99 124.71 104.43 103.34 124.13 * +* * *7.7* ** **** *7.7* 198C ASN 3 1.312 1.235 1.541 1.536 1.471 127.08 108.84 123.96 111.28 109.92 112.02 127.20 * +** +*** +* +** +*** 199C PHE 4 1.328 1.460 1.535 1.541 1.466 126.66 - 104.73 117.90 113.32 104.28 - *11.5* +** * 9.5* **** +*** *11.5* 200C PRO 6 - 1.256 1.526 1.571 1.500 - 112.20 126.42 114.36 121.30 94.19 121.33 * ** ** *** *** ** +*** *8.0* *8.0* Residue-by-residue listing for 1abc Page 17 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 201C ILE 7 1.322 1.226 1.581 1.551 1.437 132.44 114.14 117.78 106.64 96.93 130.94 128.04 +** * *6.0* * +* * *5.1* *11.4* *** *11.4* 202C VAL 8 1.316 1.380 1.497 1.566 1.477 115.64 - 129.12 119.16 112.43 103.38 - *7.5* * * *** *4.9* *4.6* *4.8* *7.5* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: +*** *11.5* *** *** +*** *7.7* *6.1* * 9.5* * 9.0* *5.1* *11.4* * 9.6* *11.5* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for 1abc Page 18 ---------------------------------------- A N A L Y S I S O F M A I N C H A I N B O N D L E N G T H S A N D B O N D A N G L E S +------------------+ | BOND LENGTHS | +------------------+ ------------------------------------------------------------------------------------------------------------- (Small molecule data) Number of Min Max Mean Standard Bond X-PLOR labelling Mean St. dev values value value value deviation ------------------------------------------------------------------------------------------------------------- C-N C-NH1 (except Pro) 1.329 0.014 182 1.275 1.368 1.317 0.018 +*** +** C-N (Pro) 1.341 0.016 12 1.304 1.339 1.321 0.011 ** * C-O C-O 1.231 0.020 202 1.200 1.460 1.244 0.024 +* *11.5* CA-C CH1E-C (except Gly) 1.525 0.021 175 1.492 1.589 1.529 0.016 +* *** CH2G*-C (Gly) 1.516 0.018 26 1.491 1.548 1.520 0.014 * +* CA-CB CH1E-CH3E (Ala) 1.521 0.033 6 1.511 1.546 1.533 0.013 CH1E-CH1E (Ile,Thr,Val) 1.540 0.027 56 1.505 1.599 1.562 0.018 * ** CH1E-CH2E (the rest) 1.530 0.020 113 1.462 1.583 1.524 0.021 *** +** N-CA NH1-CH1E (except Gly,Pro)1.458 0.019 160 1.416 1.515 1.468 0.018 ** +** NH1-CH2G* (Gly) 1.451 0.016 26 1.417 1.513 1.464 0.022 ** +*** N-CH1E (Pro) 1.466 0.015 15 1.443 1.500 1.467 0.013 +* ** ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for 1abc Page 19 ---------------------------------------- +-----------------+ | BOND ANGLES | +-----------------+ ------------------------------------------------------------------------------------------------------------- (Small molecule data) Number of Min Max Mean Standard Angle X-PLOR labelling Mean St. dev values value value value deviation ------------------------------------------------------------------------------------------------------------- CA-C-N CH1E-C-NH1 (except Gly,Pro)116.2 2.0 154 105.58 128.38 115.05 4.14 *5.3* *6.1* CH2G*-C-NH1 (Gly) 116.4 2.1 24 108.68 122.98 115.74 3.51 +*** *** CH1E-C-N (Pro) 116.9 1.5 15 109.51 121.84 117.08 3.61 *4.9* *** O-C-N O-C-NH1 (except Pro) 123.0 1.6 179 107.65 133.44 124.50 3.92 * 9.6* *6.5* O-C-N (Pro) 122.0 1.4 15 116.69 127.92 122.37 2.95 +*** **** C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 158 114.47 135.11 123.03 4.76 **** *7.4* C-NH1-CH2G* (Gly) 120.6 1.7 24 114.63 133.63 123.55 4.68 +*** *7.7* +* C-N-CH1E (Pro) 122.6 5.0 12 118.38 128.07 122.48 2.93 * CA-C-O CH1E-C-O (except Gly) 120.8 1.7 175 104.73 131.27 120.21 4.54 * 9.5* *6.2* CH2G*-C-O (Gly) 120.8 2.1 26 110.25 130.04 119.71 4.61 *5.0* **** CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 6 107.31 124.02 111.99 5.81 ** * 9.0* CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 56 102.39 127.48 113.17 5.61 *** *8.4* +* CH2E-CH1E-C (the rest) 110.1 1.9 113 100.42 125.94 111.62 5.04 *5.1* *8.3* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 160 96.93 123.60 108.57 5.32 *5.1* **** NH1-CH2G*-C (Gly) 112.5 2.9 26 98.93 124.24 112.72 5.95 *4.7* **** N-CH1E-C (Pro) 111.8 2.5 15 101.33 121.30 112.55 5.39 **** +*** N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 6 102.73 118.03 111.09 5.14 *5.1* *5.1* NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 56 96.67 130.94 112.14 6.59 *8.7* *11.4* N-CH1E-CH2E (Pro) 103.0 1.1 15 94.19 107.88 103.37 3.11 *8.0* **** NH1-CH1E-CH2E (the rest) 110.5 1.7 98 100.31 128.67 111.76 6.07 *6.0* *10.7* ------------------------------------------------------------------------------------------------------------- The small molecule data used in the above analysis is from Engh & Huber (1991). The atom labelling follows that used in the X-PLOR dictionary, with some additional atoms (marked with an asterisk) as defined by Engh & Huber.