Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 714.55 49 434.4 3.41 375 203.4 1.32 68 1840.3135.36 2 763.07 54 440.3 3.47 377 196.6 1.18 85 2300.1123.59 3 770.53 52 440.3 4.10 478 236.3 1.05 74 1961.9163.51 4 775.02 52 453.5 3.67 383 204.0 1.19 81 2329.5136.75 5 777.81 48 442.4 4.02 429 217.8 0.92 83 2258.6126.83 6 780.19 48 452.4 3.74 447 236.9 1.29 76 2012.4137.12 7 783.66 49 443.4 3.43 470 238.1 0.93 90 2171.3138.85 8 789.01 55 454.5 3.96 456 234.8 1.10 84 2127.3157.22 9 809.03 47 458.0 4.07 457 234.6 1.13 82 2265.8128.13 10 809.76 53 452.7 3.49 479 252.6 0.92 82 2219.9118.58 11 814.70 51 461.0 3.27 423 231.7 1.28 93 2377.0130.79 12 815.37 53 482.2 3.18 527 261.9 1.32 73 1698.8152.51 13 817.80 55 452.0 4.54 521 267.2 1.07 86 2131.6154.00 14 819.17 56 463.5 3.21 510 268.3 1.29 91 2125.1131.71 15 819.32 60 470.4 3.65 494 265.9 1.21 95 2048.8139.11 16 821.31 58 452.5 3.89 480 245.7 1.19 89 2365.5145.09 17 824.95 62 458.5 3.84 491 253.1 1.11 84 2025.3 88.18 18 830.38 55 470.2 3.76 478 255.6 1.44 84 1972.9131.65 19 830.96 62 459.1 3.57 479 247.1 1.11 83 2171.4146.71 20 859.33 59 477.6 3.45 491 255.5 1.25 84 2393.7133.55 Ave 801.30 54 455.9 3.69 462 240.4 1.17 83 2139.8135.96 +/- 31.27 4 12.3 0.34 44 20.9 0.14 7 180.8 15.78 Min 714.55 47 434.4 3.18 375 196.6 0.92 68 1698.8 88.18 Max 859.33 62 482.2 4.54 527 268.3 1.44 95 2393.7163.51 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 1.50 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper QG GLU- 6 - HN GLN 8 3.38 8 1.19 2.41 + + + + +++* # peak 715 # SUP 2.61 HN GLN 8 - QG GLU- 77 # SUP 1.60 HN GLN 8 - HB2 GLU- 77 # SUP 1.37 HN GLN 8 - QB GLU- 68 # SUP 1.35 HN GLN 8 - HB2 PHE 84 # SUP 1.73 Upper HD3 PRO 25 - HN LEU 26 3.65 11 1.50 1.67 ++* ++ + + ++ ++ # peak 983 # SUP 4.62 HB ILE 24 - HN LEU 26 # SUP 1.10 Upper HN ALA 34 - HA PRO 37 3.09 9 1.97 4.54 + + +++ +*+ + # peak 1056 # SUP 1.52 HN ALA 34 - HA ILE 96 # SUP 0.20 HN ALA 34 - HA GLU- 77 # SUP 0.13 Upper HN VAL 40 - HA LEU 42 4.18 11 1.63 3.89 + + ++ + ++ *+++ # peak 1094 # SUP 0.89 HN VAL 40 - HA THR 91 # SUP 0.71 Upper HA LEU 42 - HN ASP- 44 3.57 20 2.56 2.82 ++++++++++*+++++++++ # peak 1139 # SUP 3.71 HN ASP- 44 - HA THR 91 # SUP 1.20 Upper HA SER 49 - HN THR 51 4.26 9 1.51 2.37 +++ + *++ ++ # peak 1168 # SUP 1.37 Upper HG13 ILE 38 - HN ARG+ 57 3.71 6 1.27 2.09 * ++ + + + # peak 1244 # SUP 0.93 HN ARG+ 57 - HB3 LYS+ 60 # SUP 1.59 HN GLY 58 - HB3 LYS+ 60 # SUP 1.21 HG13 ILE 38 - HN GLY 58 # SUP 0.40 HN GLY 58 - HB2 LEU 63 # SUP 0.75 HN ARG+ 57 - HB2 LEU 63 # SUP 0.47 Upper HB3 LYS+ 60 - HN LEU 63 3.77 17 2.58 4.10 ++* +++++ +++++++++ # peak 1304 # SUP 0.92 HG13 ILE 38 - HN LEU 63 # SUP 0.71 QB ALA 2 - HN LEU 63 # SUP 0.09 Upper HE3 TRP 67 - HN GLU- 68 4.00 14 1.61 2.41 ++++++++* + ++ + + # peak 1354 # SUP 5.06 HN GLU- 68 - HE ARG+ 90 # SUP 0.65 QE PHE 32 - HN GLU- 68 # SUP 0.08 Upper HD21 ASN 69 - HA LYS+ 72 4.23 9 1.20 2.30 *++ + + +++ + # peak 1380 # SUP 0.49 HA1 GLY 5 - HD21 ASN 69 # SUP 0.20 HA SER 15 - HD21 ASN 69 # SUP 0.02 HB2 SER 46 - HD21 ASN 69 # SUP 0.02 Upper HA LYS+ 56 - HN LEU 82 3.86 19 2.28 2.85 ++++++++*++++++++++ # peak 1544 # SUP 1.63 HA1 GLY 66 - HN LEU 82 # SUP 0.43 HA LYS+ 80 - HN LEU 82 # SUP 0.33 Upper QE TYR 93 - HN VAL 94 4.00 6 1.23 2.33 * + + + ++ # peak 1663 # SUP 4.70 HE22 GLN 8 - HN VAL 94 # SUP 1.21 Upper QB ALA 34 - HB2 PRO 37 3.98 12 1.29 1.89 ++++ ++* + ++ + + # peak 1479 # SUP 2.59 HB2 GLN 8 - QB ALA 34 # SUP 1.21 Upper QB ALA 34 - HB2 PRO 37 4.07 8 1.22 1.78 ++ + * + + + + # peak 1930 # SUP 2.59 HB2 PRO 37 - HG LEU 63 # SUP 2.81 HB2 PRO 37 - QG LYS+ 60 # SUP 2.66 HG12 ILE 14 - HB2 PRO 37 # SUP 2.09 Upper QB PHE 32 - HD2 PRO 35 3.81 7 1.00 2.97 * + ++ + + + # peak 1964 # SUP 4.44 HD2 PRO 35 - HB2 PHE 92 # SUP 1.34 HB2 PHE 9 - HD2 PRO 35 # SUP 0.73 Upper QB PHE 32 - HA ALA 34 4.24 9 1.37 2.04 +* + ++ + ++ + # peak 1995 # SUP 3.08 QB PHE 32 - HA ARG+ 53 # SUP 0.51 HA LYS+ 20 - QB PHE 32 # SUP 0.17 QB PHE 32 - HA ILE 85 # SUP 0.73 Upper HA PRO 33 - HN THR 39 4.04 6 1.26 2.83 +++ +* + # peak 2000 # SUP 2.88 HN TYR 31 - HA PRO 33 # SUP 1.73 HA PRO 33 - HN LYS+ 60 # SUP 0.80 Upper HB2 PRO 33 - HN THR 39 4.41 6 0.93 3.10 + + ++ +* # peak 2004 # SUP 4.80 HB2 PRO 33 - HN LYS+ 60 # SUP 0.94 HN TYR 31 - HB2 PRO 33 # SUP 0.72 HB2 PRO 33 - HN LEU 76 # SUP 0.20 HN GLU- 30 - HB2 PRO 33 # SUP 0.27 Upper QB SER 49 - HB3 TRP 50 3.50 10 1.53 2.08 ++ *++ ++ + ++ # peak 2330 # SUP 3.49 Upper QG1 VAL 52 - HA THR 64 3.64 6 1.26 2.43 ++ * + + + # peak 2397 # SUP 4.58 QG1 VAL 52 - HA LYS+ 55 # SUP 0.27 QG1 VAL 52 - HA ILE 85 # SUP 0.02 Upper QG1 VAL 61 - HA THR 64 4.06 17 1.92 2.88 ++++++*++ ++++++ ++ # peak 2625 # SUP 0.96 QG1 VAL 61 - HA TYR 81 # SUP 0.32 HA TRP 50 - QG1 VAL 61 # SUP 0.34 Upper HA LEU 63 - HA VAL 65 4.02 20 2.27 2.75 ++*+++++++++++++++++ # peak 2704 # SUP 1.89 HA VAL 65 - HA VAL 94 # SUP 0.64 HA PHE 9 - HA VAL 65 # SUP 0.42 Upper HA THR 64 - QG2 VAL 65 3.78 8 1.36 2.01 + + ++ ++ *+ # peak 2711 # SUP 3.39 HA LYS+ 55 - QG2 VAL 65 # SUP 0.46 QG2 VAL 65 - HA ILE 85 # SUP 0.24 Upper HA PHE 62 - QG2 VAL 65 4.40 6 1.04 2.20 ++ ++ *+ # peak 2713 # SUP 1.37 HA THR 39 - QG2 VAL 65 # SUP 0.97 HA VAL 52 - QG2 VAL 65 # SUP 0.17 QG2 VAL 65 - HA TYR 93 # SUP 0.15 QG2 VAL 65 - HA ARG+ 90 # SUP 0.11 Upper HN LEU 63 - HA VAL 65 4.06 20 2.60 3.54 +++++++*++++++++++++ # peak 2715 # SUP 2.95 HN PHE 62 - HA VAL 65 # SUP 0.59 Upper QB GLU- 68 - HA PHE 70 2.79 20 3.38 4.07 ++++++++*+++++++++++ # peak 2729 # SUP 1.44 HB2 GLN 8 - QB GLU- 68 # SUP 2.46 HB2 PRO 37 - QB GLU- 68 # SUP 0.44 QB GLU- 68 - HB3 ASP- 89 # SUP 0.74 Upper HD1 TRP 50 - HA PHE 70 4.35 6 0.89 2.81 + ++ + + * # peak 2764 # SUP 3.27 HZ2 TRP 67 - HA PHE 70 # SUP 1.93 HN PHE 32 - HA PHE 70 # SUP 0.61 Upper HN LYS+ 17 - QG2 VAL 71 3.19 10 1.53 3.76 +++++ + + + *+ # peak 2797 # SUP 2.13 HD22 ASN 69 - QG2 VAL 71 # SUP 0.57 Upper QD2 LEU 82 - HA GLN 83 3.05 9 1.37 2.73 +* + ++ + + + + # peak 2967 # SUP 4.36 HA VAL 40 - QD2 LEU 82 # SUP 0.33 HA LYS+ 11 - QD2 LEU 82 # SUP 0.81 Upper HG2 PRO 33 - QG PRO 35 2.86 9 1.44 2.60 ++ +++ * +++ # peak 3294 # SUP 5.66 QG PRO 12 - QG PRO 35 # SUP 0.61 QG PRO 35 - HG3 GLN 83 # SUP 0.43 QG PRO 35 - HB2 ARG+ 53 # SUP 1.04 QG PRO 35 - HB ILE 38 # SUP 0.46 QG PRO 35 - HG3 MET 54 # SUP 0.74 Upper HD3 PRO 33 - QG PRO 35 3.73 6 0.91 2.28 + + * + + + # peak 3295 # SUP 4.79 Upper QE TYR 93 - HN ILE 95 4.06 16 2.12 3.67 ++ ++++*+++ +++ + ++ # peak 133 # SUP 3.61 HN THR 51 - QE TYR 93 # SUP 0.74 Upper HA VAL 7 - HZ2 TRP 67 3.86 7 1.02 2.15 + *+ ++ + + # peak 246 # SUP 2.33 HZ2 TRP 67 - HA ASN 69 # SUP 1.73 HB2 SER 18 - HZ2 TRP 67 # SUP 1.44 HA LYS+ 60 - HZ2 TRP 67 # SUP 0.11 HZ2 TRP 67 - HA ASN 100 # SUP 0.12 HA MET 1 - HZ2 TRP 67 # SUP 0.11 Upper HB2 LYS+ 17 - QD PHE 36 3.49 11 1.43 2.41 ++ +++ ++ * +++ # peak 255 # SUP 2.03 QD PHE 36 - HB VAL 71 # SUP 0.94 QD PHE 36 - QG PRO 37 # SUP 2.52 QD PHE 36 - HB2 LYS+ 60 # SUP 0.99 HB3 GLU- 16 - QD PHE 36 # SUP 0.95 QD PHE 36 - HB3 GLU- 59 # SUP 1.24 QD PHE 36 - QB PHE 70 # SUP 2.00 Upper HN LEU 26 - QD PHE 28 3.61 6 1.35 2.40 ++ + + + * # peak 281 # SUP 1.29 QD PHE 28 - HD21 ASN 69 # SUP 0.50 HN SER 18 - QD PHE 28 # SUP 0.26 Upper HB2 LYS+ 11 - HB3 LEU 82 2.62 7 1.18 2.91 + ++ *+ + + # peak 2388 # SUP 0.63 HB2 LYS+ 11 - QD1 LEU 82 # SUP 1.78 HB2 LYS+ 11 - HB3 LYS+ 56 # SUP 0.32 HB2 LYS+ 11 - QG1 VAL 65 # SUP 0.38 QG2 VAL 52 - QG1 ILE 96 # SUP 1.00 QG2 VAL 52 - QG1 VAL 61 # SUP 1.73 Upper HB2 GLN 8 - HA ALA 34 3.38 6 1.04 2.69 ++ * + + + # peak 3012 # SUP 1.50 HB2 GLN 8 - HA ARG+ 53 # SUP 0.71 HB2 GLN 8 - HA LYS+ 20 # SUP 0.63 HB2 GLN 8 - HA ILE 85 # SUP 0.42 HB2 GLN 8 - HA HIS 99 # SUP 0.41 HB2 GLN 8 - HA LYS+ 55 # SUP 0.18 HB2 ASN 75 - QG2 ILE 85 # SUP 2.64 HB2 TYR 31 - QG2 ILE 85 # SUP 0.98 Upper HN LEU 22 - HB2 LYS+ 56 3.74 17 2.11 3.51 ++++* ++++++++ ++++ # peak 765 # SUP 1.98 QD LYS+ 11 - HN LEU 22 # SUP 1.48 QB PRO 12 - HN LEU 22 # SUP 1.23 HN LEU 22 - HB3 LYS+ 55 # SUP 1.08 HN LEU 22 - HB2 LEU 43 # SUP 0.20 HN LEU 82 - HN PHE 92 # SUP 0.80 HN THR 64 - HN PHE 92 # SUP 0.78 HN GLY 27 - HN PHE 92 # SUP 0.22 HN MET 10 - HN PHE 92 # SUP 0.02 HN LYS+ 56 - HN PHE 92 # SUP 0.52 Upper QG2 VAL 7 - HB2 TYR 97 3.39 9 1.44 3.45 + ++ + + ++ + * # peak 1396 # SUP 0.93 QG2 VAL 7 - HA ARG+ 88 # SUP 2.35 QG2 VAL 7 - HB3 ASN 69 # SUP 0.53 QG2 VAL 7 - QE LYS+ 72 # SUP 0.13 QG2 VAL 7 - QE LYS+ 20 # SUP 0.02 HN PHE 70 - HA TYR 86 # SUP 3.33 Upper HN VAL 7 - HN TYR 86 3.45 11 1.40 3.23 + +* + + +++ ++ + # peak 2766 # SUP 3.32 HN VAL 7 - HN ILE 85 # SUP 1.64 HN VAL 7 - HN VAL 52 # SUP 0.44 QB PHE 70 - HA TYR 86 # SUP 2.66 Upper HB2 GLU- 16 - QD1 LEU 26 3.27 14 1.79 3.54 ++* +++ +++++ + + + # peak 766 # SUP 2.67 HB2 GLU- 16 - QD2 LEU 26 # SUP 0.70 HN LEU 63 - HN PHE 92 # SUP 1.12 HN PHE 62 - HN PHE 92 # SUP 1.79 HN GLY 79 - HN PHE 92 # SUP 0.35 Upper HN VAL 7 - HD2 ARG+ 88 3.51 8 1.14 2.91 + ++ +++ + * # peak 1443 # SUP 1.50 HG3 LYS+ 17 - HN LYS+ 72 # SUP 1.83 HG3 PRO 25 - HN LYS+ 72 # SUP 0.93 HN LYS+ 72 - HG12 ILE 95 # SUP 0.54 HG2 ARG+ 48 - HN LYS+ 72 # SUP 0.33 HG2 GLU- 23 - HN LYS+ 72 # SUP 0.08 Upper HG3 PRO 33 - HN MET 101 3.19 10 1.45 3.45 *++++ ++ + ++ # peak 3024 # SUP 2.02 HB3 PRO 33 - HN MET 101 # SUP 2.47 QE MET 10 - HN MET 101 # SUP 0.27 HG2 ARG+ 53 - HN MET 101 # SUP 0.08 HD3 PRO 25 - HN MET 101 # SUP 0.02 HB3 LYS+ 11 - HN MET 101 # SUP 0.11 HB ILE 24 - HN MET 101 # SUP 0.02 HB2 TYR 31 - QD1 ILE 85 # SUP 0.83 HB2 ASN 75 - QD1 ILE 85 # SUP 1.22 HB2 PHE 28 - QD1 ILE 85 # SUP 0.63 HB2 TYR 31 - QD1 ILE 95 # SUP 0.47 HB2 PHE 28 - QD1 ILE 95 # SUP 0.76 Upper QG2 VAL 7 - QD TYR 31 3.34 8 1.25 2.94 ++ + + +++ * # peak 1439 # SUP 2.36 QG2 VAL 7 - HD1 TRP 67 # SUP 1.11 QE LYS+ 17 - HN LYS+ 72 # SUP 1.64 HD3 ARG+ 48 - HN LYS+ 72 # SUP 1.52 HB3 PHE 9 - HN LYS+ 72 # SUP 1.15 HE3 LYS+ 60 - HN LYS+ 72 # SUP 0.53 HN LYS+ 72 - HD3 ARG+ 88 # SUP 0.50 HN LYS+ 72 - HB2 ASP- 89 # SUP 0.43 QE LYS+ 55 - HN LYS+ 72 # SUP 0.17 Upper QG2 VAL 7 - QD TYR 31 3.32 10 1.37 2.93 ++ + + + *++ ++ # peak 842 # SUP 2.36 QG2 VAL 7 - HD1 TRP 67 # SUP 1.11 HN GLU- 16 - HA TYR 81 # SUP 3.27 HN GLU- 16 - HA TRP 50 # SUP 0.75 Upper HB2 PRO 33 - HN ILE 38 2.95 7 1.19 2.32 + + + + + +* # peak 2406 # SUP 4.36 HN SER 21 - HB2 PRO 33 # SUP 1.77 HN SER 19 - HB2 PRO 33 # SUP 0.74 HN GLU- 6 - HB2 PRO 33 # SUP 0.30 QG1 VAL 52 - QG1 VAL 61 # SUP 1.01 QG1 VAL 52 - QG1 ILE 96 # SUP 1.28 QD1 LEU 43 - QG1 VAL 52 # SUP 0.97 Upper QE PHE 9 - QD2 LEU 82 3.48 7 0.94 2.81 + +*++ + + # peak 3167 # SUP 1.91 QE PHE 9 - QG2 VAL 52 # SUP 1.40 QE PHE 9 - HB3 ARG+ 48 # SUP 1.21 QE PHE 9 - HG3 LYS+ 56 # SUP 1.30 QE PHE 9 - QG2 ILE 14 # SUP 0.96 QE PHE 9 - QD1 LEU 26 # SUP 0.66 HB2 GLN 83 - HB ILE 95 # SUP 2.50 HG2 GLU- 68 - HB ILE 95 # SUP 0.75 Upper HN PHE 9 - QG2 VAL 52 3.72 6 1.02 2.09 ++ + + * + # peak 1378 # SUP 3.15 HN PHE 9 - QD1 LEU 26 # SUP 0.92 HN PHE 9 - HB3 ARG+ 48 # SUP 1.30 HN PHE 9 - QD2 LEU 82 # SUP 2.07 HN PHE 9 - QG2 ILE 14 # SUP 2.09 HN PHE 9 - HG3 LYS+ 56 # SUP 1.05 HD21 ASN 69 - HA TYR 81 # SUP 0.88 HA TRP 50 - HD21 ASN 69 # SUP 0.50 Upper HN VAL 7 - HD2 HIS 99 3.53 8 1.32 2.79 + +* ++ + + + # peak 2417 # SUP 1.39 HN VAL 7 - HE3 TRP 67 # SUP 3.29 HN VAL 7 - HZ2 TRP 50 # SUP 0.65 HN VAL 7 - QE PHE 32 # SUP 0.44 HB3 ARG+ 53 - HN LEU 63 # SUP 0.99 HN GLU- 16 - HB3 ARG+ 53 # SUP 1.13 HB3 ARG+ 53 - HN PHE 62 # SUP 0.38 HB3 ARG+ 53 - HN GLY 79 # SUP 0.21 Upper HB3 ARG+ 53 - HN LEU 63 3.55 7 1.07 2.36 * + + + + + + # peak 744 # SUP 0.99 HN GLU- 16 - HB3 ARG+ 53 # SUP 1.13 HB3 ARG+ 53 - HN PHE 62 # SUP 0.38 HB3 ARG+ 53 - HN GLY 79 # SUP 0.21 HN PHE 9 - HA ARG+ 53 # SUP 2.84 HN PHE 9 - HA ALA 34 # SUP 1.56 HN PHE 9 - HA LYS+ 20 # SUP 0.65 HN PHE 9 - HA ILE 85 # SUP 1.28 HN PHE 9 - HA HIS 99 # SUP 0.42 Upper QG1 VAL 7 - HE3 TRP 67 3.41 6 0.89 3.20 + +* + + + # peak 3087 # SUP 5.54 QG1 VAL 7 - HD2 HIS 99 # SUP 1.78 HD3 PRO 35 - HB THR 91 # SUP 1.41 HG3 MET 10 - HB THR 91 # SUP 0.92 HB THR 91 - HB3 ASN 100 # SUP 0.83 HG2 MET 1 - HB THR 91 # SUP 0.35 Upper QG1 VAL 7 - QE TYR 31 2.87 7 1.27 2.73 + + *++++ # peak 1065 # SUP 1.91 QG1 VAL 7 - QE TYR 97 # SUP 0.75 HB2 PHE 9 - HN PHE 36 # SUP 1.67 HN PHE 36 - HB2 PHE 92 # SUP 0.87 QB PHE 32 - HN PHE 36 # SUP 0.97 Upper QG2 VAL 52 - QD1 LEU 82 3.00 7 1.20 2.09 ++* +++ + # peak 2969 # SUP 1.62 QG2 VAL 52 - HB3 LEU 82 # SUP 1.11 QG2 VAL 52 - HB3 LEU 63 # SUP 2.35 QE TYR 45 - HB2 LEU 82 # SUP 1.73 Upper HB3 LYS+ 17 - HN LEU 76 3.89 6 0.97 2.56 + + + + + * # peak 968 # SUP 1.97 HN LEU 76 - HG LEU 82 # SUP 0.83 HG3 ARG+ 53 - HN LEU 76 # SUP 0.28 HG LEU 42 - HN LEU 76 # SUP 0.85 HD2 LYS+ 55 - HN LEU 76 # SUP 0.21 HB2 LYS+ 55 - HN LEU 76 # SUP 0.31 HN ILE 24 - QD PHE 62 # SUP 3.78 Upper HB3 LYS+ 17 - HN LEU 76 3.41 16 2.02 3.26 +*+ ++++++ +++++ ++ # peak 2898 # SUP 1.97 HN LEU 76 - HG LEU 82 # SUP 0.83 HG3 ARG+ 53 - HN LEU 76 # SUP 0.28 HG LEU 42 - HN LEU 76 # SUP 0.85 HD2 LYS+ 55 - HN LEU 76 # SUP 0.21 HB2 LYS+ 55 - HN LEU 76 # SUP 0.31 HN PHE 32 - QD1 LEU 76 # SUP 1.65 HD1 TRP 50 - QD1 LEU 76 # SUP 0.33 QD TYR 45 - QD1 LEU 76 # SUP 0.02 Upper QD1 LEU 63 - HZ3 TRP 67 3.56 7 1.15 2.36 * ++ + ++ + # peak 1689 # SUP 1.83 HG2 PRO 33 - HN MET 101 # SUP 2.18 HB2 ARG+ 53 - HN MET 101 # SUP 0.36 HG3 MET 54 - HN MET 101 # SUP 0.09 HB VAL 52 - HN MET 101 # SUP 0.09 HB3 MET 1 - HN MET 101 # SUP 0.02 HB2 LYS+ 20 - HN MET 101 # SUP 0.02 Upper QG GLU- 6 - QG2 ILE 14 3.07 6 1.09 2.75 * +++ + + # peak 1568 # SUP 1.23 QG GLU- 6 - QG2 VAL 52 # SUP 2.55 QG GLU- 6 - HB3 ARG+ 48 # SUP 1.09 QG GLU- 6 - QD2 LEU 82 # SUP 0.66 QG GLU- 6 - HG3 LYS+ 56 # SUP 0.64 HG3 MET 10 - HA VAL 40 # SUP 0.89 HG3 MET 10 - HA LYS+ 56 # SUP 1.40 HG3 MET 10 - HA1 GLY 66 # SUP 1.52 HG3 MET 10 - HA LYS+ 80 # SUP 1.28 Upper HG2 PRO 33 - QG1 VAL 40 3.22 9 1.27 2.30 ++++ + + + * + # peak 1709 # SUP 2.44 HG2 PRO 33 - QD1 ILE 38 # SUP 0.66 HG2 PRO 33 - QG2 ILE 85 # SUP 2.64 HG2 PRO 33 - QG2 THR 64 # SUP 1.13 HN LYS+ 56 - HA THR 64 # SUP 0.57 HN LYS+ 56 - HA TYR 81 # SUP 1.03 Upper HB3 PHE 13 - HE3 TRP 67 3.14 7 1.02 3.78 +++ * + ++ # peak 670 # SUP 1.87 HB3 PHE 13 - QE PHE 32 # SUP 3.20 HB3 PHE 13 - HZ2 TRP 50 # SUP 1.11 HB3 PHE 13 - HD2 HIS 99 # SUP 0.95 HB3 PHE 13 - HE ARG+ 90 # SUP 0.42 HN THR 4 - HA TRP 50 # SUP 2.42 HN THR 4 - HA TYR 81 # SUP 1.90 Upper QG1 VAL 7 - HD1 TRP 67 3.30 7 1.09 2.81 +++ *+ ++ # peak 1623 # SUP 2.15 HB2 PHE 13 - HZ2 TRP 50 # SUP 1.97 HB2 PHE 13 - HE3 TRP 67 # SUP 1.86 HB2 PHE 13 - QE PHE 32 # SUP 2.24 HB2 PHE 13 - HD2 HIS 99 # SUP 1.00 HB2 PHE 13 - HE ARG+ 90 # SUP 0.88 Upper QG1 VAL 7 - HD1 TRP 67 3.37 11 1.32 2.54 +*+++ ++ +++ + # peak 2268 # SUP 2.15 HB3 LEU 43 - HN PHE 92 # SUP 1.07 HB3 LEU 43 - HN TRP 67 # SUP 0.42 HN LYS+ 11 - HB3 LEU 43 # SUP 0.02 Upper HB3 LYS+ 17 - HN LEU 76 3.23 19 2.54 4.02 ++++*++++++++ ++++++ # peak 2903 # SUP 1.97 HB3 LYS+ 20 - HN TYR 31 # SUP 0.51 HB3 LYS+ 20 - HN GLU- 30 # SUP 0.51 HB3 LYS+ 20 - HN THR 39 # SUP 0.21 HB3 LYS+ 17 - HN GLU- 30 # SUP 0.31 HE21 GLN 8 - HB3 LYS+ 17 # SUP 0.21 HB3 LYS+ 17 - HN TYR 31 # SUP 0.14 HB3 LYS+ 20 - HN LEU 76 # SUP 0.02 HN LYS+ 17 - QD2 LEU 76 # SUP 2.11 QE PHE 32 - QD2 LEU 76 # SUP 0.73 Upper HG2 PRO 33 - HA LYS+ 55 3.42 6 0.84 3.14 + + +++ * # peak 1216 # SUP 2.72 HG2 PRO 33 - HA ILE 85 # SUP 1.12 QG PRO 12 - HA THR 64 # SUP 0.57 HN LYS+ 55 - HA TYR 81 # SUP 1.93 HN LYS+ 55 - HA THR 64 # SUP 3.16 HA TRP 50 - HN LYS+ 55 # SUP 0.13 Upper QE PHE 32 - HN MET 54 2.95 11 1.59 3.41 *+ + + +++ +++ + # peak 1823 # SUP 2.83 QE PHE 32 - HN ARG+ 48 # SUP 0.36 HN LEU 22 - QE PHE 32 # SUP 0.51 QE PHE 32 - HN ASP- 87 # SUP 0.31 HN LYS+ 17 - QG2 ILE 24 # SUP 1.81 Angle PHI VAL 7 213.00 271.00 10 9.91 51.18 +++ ++ +++* + Angle PSI VAL 7 141.00 161.00 18 26.63 58.82 +++++ ++++* ++++++++ Angle PHI GLN 8 224.00 260.00 13 19.88 67.57 +*++++++ ++ ++ + Angle PSI GLN 8 146.00 172.00 15 31.61 103.95 ++*++++++ ++ ++ ++ Angle PHI PHE 9 190.00 234.00 19 25.97 52.58 ++++++++++++++++ ++* Angle PSI PHE 9 150.00 170.00 11 13.00 62.90 + ++ +++++* ++ Angle PHI MET 10 222.00 256.00 17 20.22 51.92 ++++++++ ++*+++++ + Angle PSI MET 10 134.00 158.00 15 27.41 88.96 + +++++ + * ++++++ + Angle PHI LYS+ 11 206.00 236.00 15 18.46 48.13 + *+ ++++ + ++++++ + Angle PSI LYS+ 11 131.00 159.00 11 13.45 42.14 + + +*++ ++ +++ Angle PSI PRO 12 134.00 146.00 16 20.44 85.80 ++ ++*+ ++++++++++ Angle PHI PHE 13 227.00 293.00 11 15.75 46.00 ++ + ++ +++* ++ Angle PSI PHE 13 119.00 139.00 17 19.37 45.95 ++++ + +*+++++++++ + Angle PHI ILE 14 232.00 270.00 7 6.65 34.20 + + + + *+ + Angle PSI ILE 14 90.00 142.00 6 5.78 28.58 + + + + *+ Angle PSI SER 15 323.00 349.00 6 3.52 11.66 + *+ + ++ Angle PHI GLU- 16 277.00 299.00 11 7.52 22.05 + +++ *+++ +++ Angle PHI LYS+ 17 250.00 290.00 13 12.60 31.43 ++ ++ ++ ++++++* Angle PHI SER 19 286.00 306.00 7 5.04 26.71 + + *+ ++ + Angle PSI SER 19 315.00 343.00 7 3.77 14.40 ++ + *+ ++ Angle PHI SER 21 200.00 268.00 11 9.24 29.23 ++++ *+ +++ ++ Angle PSI SER 21 142.00 168.00 11 11.40 55.00 ++++++ + *+++ Angle PHI LEU 22 221.00 273.00 14 16.01 61.78 + ++ +++++ ++++ +* Angle PSI LEU 22 114.00 144.00 9 11.67 56.02 * ++++ ++ + + Angle PSI GLU- 23 109.00 131.00 8 4.71 23.29 + * ++++ + + Angle PHI ILE 24 247.00 301.00 6 4.15 25.24 * ++ + ++ Angle PSI ILE 24 110.00 132.00 18 22.28 49.57 +++++ +++++++ *+++++ Angle PSI PRO 25 134.00 158.00 10 7.05 24.71 + +*+ ++++ ++ Angle PHI LEU 26 286.00 310.00 8 5.98 23.52 + + + + + + * + Angle PSI LEU 26 313.00 337.00 13 6.18 16.31 +++ ++ ++ +++++ * Angle PHI GLY 27 283.00 303.00 11 7.20 16.62 + + + +* ++++ ++ Angle PHI PHE 28 272.00 306.00 12 10.12 25.20 + *++ ++ + +++ ++ Angle PSI PHE 28 309.00 339.00 13 10.67 21.53 ++++ +++ * +++ ++ Angle PHI ASN 29 284.00 304.00 13 8.81 20.89 ++ ++ + +* +++ +++ Angle PSI ASN 29 314.00 336.00 8 5.41 21.83 + + *+ ++++ Angle PHI GLU- 30 281.00 305.00 7 5.40 19.90 + + + + + *+ Angle PSI GLU- 30 314.00 348.00 7 6.78 53.76 *+ + + ++ + Angle PHI TYR 31 253.00 291.00 7 5.55 32.37 + +++ + * + Angle PSI TYR 31 333.00 9.00 13 12.53 32.35 ++++ + ++ + * +++ + Angle PSI PRO 33 137.00 161.00 20 72.78 107.73 ++++++++++++++++++*+ Angle PHI ALA 34 211.00 263.00 15 57.86 117.56 +*++ ++++++ + + +++ Angle PSI ALA 34 132.00 160.00 20 127.62 163.51 ++*+++++++++++++++++ Angle PSI PRO 35 131.00 155.00 20 121.62 145.09 +++++++++++++++*++++ Angle PHI PHE 36 224.00 290.00 19 48.25 94.36 +++*+++++ ++++++++++ Angle PSI PHE 36 109.00 147.00 20 69.59 154.00 ++++++++++++*+++++++ Angle PSI PRO 37 137.00 159.00 10 16.19 66.32 + + +*+ ++++ + Angle PHI THR 39 206.00 248.00 16 22.75 89.72 +*+++++++ + + + ++++ Angle PSI THR 39 152.00 178.00 15 16.05 63.68 *+++ ++++++++++ + Angle PHI VAL 40 212.00 240.00 15 12.07 34.57 + +++++++++ ++ ++* Angle PSI VAL 40 140.00 162.00 13 15.24 65.64 +++* +++ ++ ++ + + Angle PHI ASP- 41 218.00 250.00 15 14.11 54.70 + *++++ ++ +++++ ++ Angle PSI ASP- 41 126.00 160.00 9 6.99 23.75 + + + ++++*+ Angle PHI LEU 42 218.00 250.00 13 12.45 30.40 +++ +*+ +++ ++ ++ Angle PHI LEU 43 234.00 258.00 14 18.64 63.36 ++ ++*++ ++++ ++ + Angle PSI LEU 43 139.00 169.00 14 16.48 39.52 ++ + ++++++* +++ + Angle PHI ASP- 44 208.00 246.00 18 31.93 64.61 +++++++++++ + +++++* Angle PSI ASP- 44 137.00 167.00 15 16.28 49.89 + +*++ ++++++++ ++ Angle PHI ARG+ 48 271.00 299.00 9 4.63 11.04 ++ + + ++*++ Angle PSI ARG+ 48 137.00 157.00 13 11.63 30.75 + + +++ ++ + +++*+ Angle PHI SER 49 204.00 246.00 7 3.98 15.61 + *++++ + Angle PSI SER 49 137.00 161.00 10 9.05 48.28 ++ +*+ + ++ ++ Angle PSI TRP 50 116.00 142.00 14 16.88 41.25 +++++*+ +++++ + + Angle PHI THR 51 246.00 274.00 19 18.85 60.32 +++++++*+++ ++++++++ Angle PSI THR 51 115.00 135.00 8 6.33 38.20 + + + ++ *++ Angle PHI VAL 52 235.00 257.00 11 5.97 29.55 ++ + +++ ++*++ Angle PSI VAL 52 119.00 155.00 12 9.10 38.43 + + +++++ +*+++ Angle PHI ARG+ 53 211.00 257.00 7 4.56 20.08 + + + ++ *+ Angle PSI ARG+ 53 121.00 153.00 10 9.60 38.22 ++ ++ + + ++ *+ Angle PHI MET 54 223.00 249.00 14 15.24 44.73 ++* ++ + ++++++++ Angle PSI LYS+ 55 126.00 160.00 7 7.43 45.75 + ++ *+ ++ Angle PHI LYS+ 56 241.00 267.00 15 19.45 45.36 ++ +++* +++++++++ Angle PSI LYS+ 56 108.00 128.00 8 4.15 15.38 + + ++ + +*+ Angle PHI ARG+ 57 213.00 287.00 8 6.23 21.52 + ++ +++ + * Angle PSI ARG+ 57 99.00 131.00 14 9.04 42.44 ++++++ *+++ ++ + + Angle PHI GLU- 59 249.00 269.00 13 10.05 47.45 + + +++ ++++++*+ Angle PSI LYS+ 60 130.00 170.00 7 5.26 21.61 * ++ ++ + + Angle PHI VAL 61 226.00 274.00 6 4.00 23.93 + +++ + * Angle PSI VAL 61 122.00 148.00 16 12.40 26.76 ++++++++*+++++ + + Angle PHI PHE 62 219.00 251.00 9 5.80 23.22 +++* ++ + + + Angle PSI PHE 62 133.00 161.00 12 11.02 33.17 + +++ + +* ++++ + Angle PHI LEU 63 258.00 278.00 20 24.15 58.62 ++++++++++++++++*+++ Angle PSI LEU 63 104.00 142.00 19 24.45 41.92 ++++++++++++++++ ++* Angle PHI VAL 65 277.00 303.00 20 34.97 59.66 +++*++++++++++++++++ Angle PSI VAL 65 123.00 143.00 17 14.06 44.86 ++++++ +*+++++ + +++ Angle PHI TRP 67 288.00 308.00 13 10.47 39.96 + ++ +* ++++ ++ ++ Angle PHI GLU- 68 287.00 307.00 8 7.54 40.04 + + *+ ++ ++ Angle PSI GLU- 68 313.00 333.00 10 7.35 33.71 ++ + + ++ + ++* Angle PHI ASN 69 283.00 303.00 17 21.28 38.37 +++++++ +++++++*+ + Angle PSI ASN 69 310.00 330.00 6 3.63 14.27 + + + ++ * Angle PHI PHE 70 287.10 307.10 17 26.92 57.82 ++++++*+ + +++++++ + Angle PSI PHE 70 307.50 327.50 7 3.37 10.80 + + + + ++ * Angle PHI VAL 71 289.00 309.00 8 6.36 24.35 + + +++ + + * Angle PSI VAL 71 306.00 326.00 7 8.12 36.62 * + + ++ ++ Angle PHI LYS+ 72 290.00 310.00 6 3.33 15.49 + * + + + + Angle PHI ASP- 73 283.00 303.00 8 5.03 21.38 ++ + + ++ *+ Angle PSI ASN 74 340.00 14.00 10 5.40 14.01 + ++ *+ +++++ Angle PHI LEU 76 50.00 70.00 16 14.04 35.57 ++* ++++++ ++++ +++ Angle PSI LEU 76 7.00 49.00 11 16.06 80.54 + + + + ++++ ++* Angle PHI GLU- 77 217.00 253.00 15 16.66 41.23 +++++++ ++ +++ * ++ Angle PSI GLU- 77 150.00 170.00 10 9.09 40.89 ++ ++ + ++*+ + Angle PHI ASP- 78 273.00 307.00 13 10.37 24.64 ++++++++ + +++* Angle PSI ASP- 78 121.00 141.00 11 9.61 28.26 + ++ ++ +++ ++* Angle PHI LYS+ 80 239.00 279.00 7 6.72 38.62 + + + + +* + Angle PSI LYS+ 80 135.00 163.00 16 14.47 42.20 +++++ +++ *++ +++++ Angle PHI TYR 81 221.00 267.00 9 9.77 47.31 + +++ + + + +* Angle PSI TYR 81 130.00 158.00 10 10.04 53.03 +++ ++++ + + * Angle PHI LEU 82 225.00 249.00 13 10.90 31.72 *+++++ ++ + ++ ++ Angle PSI LEU 82 123.00 155.00 12 10.44 44.77 +++ *+ + + ++++ + Angle PHI GLN 83 212.00 248.00 12 12.95 53.90 ++*+ ++++++ ++ Angle PSI GLN 83 125.00 145.00 14 20.12 53.24 + ++++++* + ++++ + Angle PHI PHE 84 232.00 258.00 17 25.29 62.07 ++++*++ + +++++++++ Angle PSI PHE 84 118.00 138.00 12 17.67 58.49 ++ + ++ + ++ * +++ Angle PHI ILE 85 234.00 262.00 9 9.01 43.59 + + + + ++ + *+ Angle PSI ILE 85 116.00 136.00 14 15.30 38.42 ++++++ +* +++ ++ + Angle PHI TYR 86 233.00 253.00 16 15.03 33.05 ++++++ +++++ ++*+ + Angle PSI TYR 86 125.00 157.00 11 11.75 46.34 * ++ +++++ + + + Angle PHI ARG+ 90 224.00 264.00 12 9.83 36.23 + + ++ ++++ ++*+ Angle PSI ARG+ 90 109.00 147.00 20 44.70 77.53 ++++++++++*+++++++++ Angle PHI THR 91 224.00 256.00 17 30.12 96.41 +*++++ ++ +++ ++++++ Angle PSI THR 91 118.00 140.00 10 12.00 50.40 + + + * + +++ + + Angle PHI PHE 92 232.00 254.00 12 7.94 24.42 + + ++++++*++ + Angle PSI PHE 92 123.00 155.00 13 14.48 44.38 + +++ + * +++++++ Angle PHI TYR 93 236.00 268.00 15 14.78 33.77 +++*+ + ++++++ ++ + Angle PSI TYR 93 114.00 136.00 15 16.77 64.59 + + +++ ++ ++ ++*+++ Angle PHI VAL 94 223.00 261.00 12 11.92 38.92 ++++ +++* + + + + Angle PSI VAL 94 118.00 156.00 13 13.26 47.48 + ++++ ++ *++ +++ Angle PHI ILE 95 214.00 254.00 8 8.53 45.13 + ++ * +++ + Angle PSI ILE 95 117.00 143.00 14 13.65 30.79 + ++*+++ +++++ ++ Angle PHI ILE 96 242.00 266.00 10 10.35 35.62 + +++ + + ++ * + Angle PSI ILE 96 114.00 140.00 13 14.16 35.56 ++ ++ +++++++*+ Angle PHI TYR 97 236.00 274.00 11 13.82 40.07 ++ ++ ++* ++ + + Angle PSI TYR 97 113.00 167.00 15 10.93 20.54 ++++ ++++++ ++ *++ 64 violated distance constraints. 132 violated angle constraints. RMSDs for residues 5..95: Average backbone RMSD to mean : 3.01 +/- 0.87 A (2.17..5.72 A) Average heavy atom RMSD to mean : 3.63 +/- 0.86 A (2.70..6.38 A)