Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 62.05 78 59.9 1.58 50 38.9 0.54 37 540.2 28.66 2 62.72 75 58.3 1.39 47 38.1 0.59 45 641.1 34.73 3 64.12 77 61.2 1.64 48 42.5 0.47 42 607.1 32.26 4 65.58 81 61.0 1.39 55 44.7 0.64 47 624.3 40.46 5 65.58 73 60.3 1.46 45 38.3 0.59 45 622.6 26.08 6 65.34 77 60.5 1.47 48 38.9 0.72 38 585.8 32.13 7 66.01 81 61.3 1.68 68 46.8 0.55 42 541.4 35.54 8 66.20 71 59.1 1.81 46 39.8 0.54 37 615.7 33.50 9 66.81 81 64.4 1.46 49 39.3 0.62 39 567.7 32.11 10 68.04 78 61.0 1.40 60 45.8 0.55 42 617.9 28.52 11 71.05 81 61.2 1.55 50 42.8 0.62 48 682.7 37.06 12 71.49 79 64.5 1.50 56 44.1 0.54 39 633.8 45.32 13 71.52 76 62.6 1.62 52 42.1 0.54 51 709.1 36.30 14 72.20 84 63.1 1.44 71 49.7 0.68 51 668.1 23.55 15 74.50 78 62.2 1.65 55 47.3 0.70 50 741.0 39.25 16 76.96 97 71.2 1.55 61 47.4 0.56 46 635.5 38.18 17 77.04 70 59.3 1.54 54 48.3 0.72 56 804.1 30.33 18 77.19 89 67.9 1.63 61 46.2 0.58 48 691.8 46.20 19 77.92 84 66.1 1.59 74 52.0 0.67 44 654.0 37.75 20 78.25 80 66.5 1.82 52 42.9 0.71 46 711.6 50.77 Ave 70.03 80 62.6 1.56 55 43.8 0.61 45 644.8 35.43 +/- 5.33 6 3.2 0.12 8 4.0 0.07 5 64.3 6.67 Min 62.05 70 58.3 1.39 45 38.1 0.47 37 540.2 23.55 Max 78.25 97 71.2 1.82 74 52.0 0.72 56 804.1 50.77 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper QD1 LEU 74 - QD TYR 83 5.22 8 0.29 0.61 + ++* + ++ + # peak 10 # SUP 1.76 Upper QD1 LEU 74 - HA ASN 89 5.17 6 0.18 0.87 + + *++ + # peak 40 # SUP 1.47 Upper QD1 LEU 74 - HB VAL 99 4.67 17 0.70 1.50 + +++++++++* + +++++ # peak 51 # SUP 0.47 QD1 LEU 74 - HB3 MET 97 # SUP 1.55 QD1 LEU 74 - HG3 ARG+ 84 # SUP 0.57 Upper HA LYS+ 44 - QG2 VAL 62 4.37 11 0.30 0.84 +++++ + ++ ++ * # peak 116 # SUP 1.83 HA ILE 48 - QG2 VAL 62 # SUP 2.18 Upper HG3 GLU- 18 - HA PRO 104 4.50 7 0.25 0.80 +++*++ + # peak 143 # SUP 1.62 HB VAL 80 - HA PRO 104 # SUP 0.98 Upper QD1 LEU 43 - HB2 LEU 67 4.29 16 0.53 1.12 + ++++++++ ++*++++ # peak 214 # SUP 4.24 Upper HA VAL 73 - HN VAL 94 3.78 6 0.26 1.47 + *+ + + + # peak 287 # SUP 6.28 HA VAL 73 - HN VAL 105 # SUP 1.92 Upper HA VAL 73 - HB3 PRO 104 4.12 14 0.51 1.19 + + + + ++++++++ +* # peak 301 # SUP 0.75 HA VAL 73 - HB3 GLU- 75 # SUP 3.81 HA VAL 73 - HG2 GLN 102 # SUP 1.03 HA VAL 73 - HG2 PRO 104 # SUP 1.41 Upper HG3 PRO 86 - HB2 SER 88 4.50 11 0.36 0.74 + + + ++ ++++*+ # peak 390 # SUP 2.04 HA VAL 105 - HB3 GLU- 107 # SUP 0.80 Upper HA VAL 73 - HG LEU 74 4.07 9 0.34 1.25 ++ + + *+ +++ # peak 425 # SUP 6.29 HA VAL 73 - QG2 ILE 101 # SUP 0.96 Upper HA VAL 73 - HA VAL 94 3.73 14 0.48 1.11 +++ + +++ ++++*+ + # peak 526 # SUP 3.26 HA ASN 89 - HA THR 106 # SUP 2.95 Upper HA ASN 89 - QB ALA 91 3.90 6 0.26 1.36 +++ + * + # peak 679 # SUP 3.59 HA GLU- 18 - QB ALA 91 # SUP 0.18 HA VAL 73 - QB ALA 91 # SUP 0.40 Upper HA ASN 89 - QB ALA 103 3.66 14 0.42 0.98 + + +++ + +*++++ ++ # peak 719 # SUP 4.26 Upper HA GLU- 75 - QG2 ILE 101 4.93 11 0.42 0.88 +++++++ + ++* # peak 759 # SUP 2.12 HA VAL 73 - QG2 ILE 101 # SUP 0.96 HA GLU- 18 - QG2 ILE 101 # SUP 0.40 HA ASN 89 - QG2 ILE 101 # SUP 1.29 Upper HA SER 88 - QB ALA 91 5.22 11 0.41 1.45 ++ + +++ + ++ *+ # peak 818 # SUP 1.00 HG LEU 74 - HA SER 88 # SUP 0.42 Upper QG2 ILE 48 - HB3 LEU 67 4.54 19 0.56 0.91 ++++++*++++++++++ ++ # peak 955 # SUP 1.34 Upper HA GLU- 56 - HA1 GLY 58 5.16 6 0.18 0.60 * + + + + + # peak 972 # SUP 3.19 Upper HA SER 85 - HB2 PRO 86 3.97 8 0.27 0.54 + +++ ++ * + # peak 991 # SUP 4.54 HA SER 85 - HB3 PRO 86 # SUP 4.82 HA GLU- 56 - HA1 GLY 58 # SUP 3.19 Upper HA GLU- 75 - HE22 GLN 102 4.94 17 0.75 1.44 ++ +++++++++* +++++ # peak 1009 # SUP 2.10 HA ARG+ 84 - HE22 GLN 102 # SUP 0.33 HA SER 85 - HE22 GLN 102 # SUP 0.12 Upper HA LYS+ 44 - HB ILE 68 5.05 8 0.28 0.74 + *++ ++++ # peak 1094 # SUP 4.51 Upper QD1 ILE 68 - HB2 HIS+ 98 5.12 12 0.36 0.92 + + +++* + + + +++ # peak 1113 # SUP 1.40 Upper QD1 ILE 19 - HB3 MET 97 3.62 11 0.41 1.21 +++ + ++++* + + # peak 1114 # SUP 3.46 QD1 ILE 19 - HB VAL 99 # SUP 0.18 Upper QD1 ILE 101 - HA GLN 102 4.46 12 0.37 1.09 ++ ++ ++* + + +++ # peak 1262 # SUP 3.31 HA HIS+ 98 - QD1 ILE 101 # SUP 1.08 Upper HG LEU 74 - QD1 ILE 101 4.28 13 0.41 0.95 + ++++++ + + *+++ # peak 1273 # SUP 4.58 HB3 LEU 74 - QD1 ILE 101 # SUP 2.68 Upper HA ASN 89 - HD3 PRO 104 4.12 16 0.45 0.90 ++ + ++++ +*+ ++++++ # peak 1320 # SUP 5.52 HA VAL 73 - HD3 PRO 104 # SUP 3.01 Upper HA ASN 89 - HD2 PRO 104 3.86 14 0.43 0.97 + +* +++ +++ ++++ + # peak 1321 # SUP 5.51 HA VAL 73 - HD2 PRO 104 # SUP 2.47 Upper HB3 LEU 67 - HB ILE 68 4.54 8 0.28 0.64 + + ++ +*+ + # peak 1365 # SUP 3.76 Upper HB2 LEU 17 - HB3 GLU- 18 3.92 18 0.55 1.37 +++++++++ * ++++++++ # peak 1396 # SUP 4.36 HB2 LEU 17 - HB VAL 94 # SUP 0.32 Upper HB ILE 19 - HG3 MET 97 3.65 7 0.28 1.10 * + + + ++ + # peak 1488 # SUP 1.29 HB ILE 19 - HB2 HIS+ 98 # SUP 1.31 Upper HB ILE 19 - HN MET 97 5.00 7 0.25 1.03 + + ++ + + * # peak 1513 # SUP 3.08 HN LEU 17 - HB ILE 19 # SUP 0.89 HB ILE 19 - HN THR 96 # SUP 1.43 HB ILE 19 - HN PHE 21 # SUP 1.14 Upper HB ILE 29 - HB ILE 48 4.61 9 0.28 0.59 ++++ + + + *+ # peak 1723 # SUP 2.26 HB ILE 29 - HB3 GLU- 50 # SUP 0.63 HB2 LEU 23 - HB ILE 48 # SUP 0.02 Upper HG3 GLU- 56 - HA1 GLY 58 3.84 9 0.30 0.78 + + + ++ *+ + + # peak 1820 # SUP 4.56 HG3 GLU- 45 - HG3 GLU- 56 # SUP 0.50 HG2 GLU- 45 - HG3 GLU- 56 # SUP 0.63 Upper HG3 GLU- 56 - QG2 VAL 62 4.73 6 0.14 0.40 + + + ++ * # peak 1824 # SUP 1.01 HG12 ILE 29 - HG3 GLU- 56 # SUP 0.49 QG2 ILE 29 - HG3 GLU- 56 # SUP 0.10 Upper HA VAL 73 - HB3 MET 97 5.20 10 0.45 1.41 + + ++ +++ + +* # peak 1912 # SUP 2.13 HB3 MET 97 - HA VAL 99 # SUP 0.59 Upper HN VAL 99 - HG2 GLN 102 4.94 9 0.34 0.98 + + + +++* + + # peak 1923 # SUP 1.17 HG2 GLN 16 - HN ALA 91 # SUP 0.51 HG3 GLN 16 - HN ALA 91 # SUP 0.58 HN VAL 99 - HG3 GLN 102 # SUP 0.94 HN ASN 76 - HB3 LYS+ 78 # SUP 0.21 HN ASN 76 - HG2 GLN 102 # SUP 0.02 Upper HB3 LYS+ 72 - HN VAL 94 4.45 18 0.82 1.81 +++++++* ++++++++ ++ # peak 1924 # SUP 0.02 HB3 LYS+ 72 - HN VAL 105 # SUP 0.02 Upper HA ASN 89 - HG3 GLN 102 4.96 11 0.40 1.26 + +*+ ++ +++++ # peak 1940 # SUP 3.92 Upper HB VAL 87 - HB2 SER 88 4.55 7 0.24 0.72 + * + ++ + + # peak 2031 # SUP 2.71 HB VAL 87 - HA ASN 89 # SUP 2.08 Upper HB3 GLN 16 - HB3 GLU- 18 3.54 17 0.74 1.39 +*+ ++ ++ ++++++++++ # peak 2146 # SUP 0.92 HB3 GLU- 18 - HB3 GLN 102 # SUP 0.70 HB3 GLN 16 - HB VAL 94 # SUP 0.18 Upper HN ASN 89 - HB3 GLN 102 4.52 6 0.20 0.68 + + * + + + # peak 2173 # SUP 0.75 Upper HG3 GLU- 45 - HB2 GLU- 50 4.88 11 0.36 0.79 + ++ + + + + + +*+ # peak 2315 # SUP 1.61 HG2 GLU- 45 - HB2 GLU- 50 # SUP 1.18 Upper QG2 VAL 94 - HB THR 96 4.26 8 0.41 1.34 + + +++ + * + # peak 2501 # SUP 1.49 QD1 ILE 19 - HB THR 96 # SUP 1.25 QD1 ILE 68 - HB THR 96 # SUP 0.22 HG12 ILE 19 - HB THR 96 # SUP 1.19 Upper QD1 LEU 74 - HG12 ILE 100 5.17 11 0.45 1.23 ++ + + + ++ * + ++ # peak 2531 # SUP 1.29 Upper HG3 ARG+ 84 - HA ASN 89 4.91 16 0.51 0.98 +*++++ +++ + ++++++ # peak 2535 # SUP 1.94 HG3 ARG+ 84 - HA SER 85 # SUP 1.06 HG3 ARG+ 84 - HA THR 106 # SUP 0.30 Upper HA ASN 89 - HG2 PRO 104 4.71 15 0.38 0.62 ++ + ++++ +*+ ++++ + # peak 2536 # SUP 5.73 Upper HA ASN 89 - HG3 PRO 104 3.94 17 0.98 1.41 ++ +++*++ +++ ++++++ # peak 2538 # SUP 5.43 Upper HG LEU 74 - HB ILE 100 4.24 9 0.29 0.95 ++ + +++ + + * # peak 2572 # SUP 4.45 HG LEU 74 - HB3 MET 97 # SUP 2.26 HG LEU 74 - HG12 ILE 101 # SUP 5.38 HB3 LEU 17 - HG LEU 74 # SUP 3.36 Upper QD2 LEU 74 - HA ASN 89 4.30 8 0.29 1.31 + *+ + + ++ + # peak 2673 # SUP 1.50 QD2 LEU 74 - HA VAL 80 # SUP 0.02 Upper HG2 LYS+ 20 - HG13 ILE 100 2.91 7 0.26 0.84 + + + *+ + + # peak 2783 # SUP 2.66 HG2 LYS+ 20 - HG LEU 74 # SUP 1.84 Upper QD1 ILE 68 - QG1 VAL 99 3.95 11 0.31 0.72 + +* +++ + + +++ # peak 3020 # SUP 0.65 HG LEU 74 - QG1 VAL 99 # SUP 1.84 QG1 VAL 99 - QG2 ILE 101 # SUP 1.21 Upper HB3 GLU- 75 - QG2 ILE 101 4.03 7 0.21 0.56 ++++ + *+ # peak 3304 # SUP 4.78 Upper QD1 LEU 17 - HG LEU 74 2.40 6 0.27 0.93 + + + +* + # peak 3350 # SUP 3.64 QD1 LEU 90 - QG2 VAL 105 # SUP 1.01 QG2 VAL 87 - QD1 LEU 90 # SUP 0.78 QD1 LEU 17 - QG2 VAL 73 # SUP 0.78 Upper QD2 LEU 17 - HA ASN 89 5.50 9 0.36 1.15 +++ + *+ + + + # peak 3423 # SUP 5.06 QD2 LEU 17 - HA1 GLY 92 # SUP 0.33 Upper HB2 GLU- 18 - HA ASN 89 5.50 7 0.21 0.66 *++ + + ++ # peak 3517 # SUP 4.32 HA ASN 15 - HB2 GLU- 18 # SUP 1.81 Upper HA LYS+ 44 - HB2 GLU- 50 5.50 10 0.44 1.17 + +++ + + + +*+ # peak 3562 # SUP 1.33 HA ILE 48 - HB2 GLU- 50 # SUP 2.47 Upper HA LYS+ 44 - HG3 GLU- 45 5.31 13 0.37 0.72 ++ + + + ++ ++ +++* # peak 3645 # SUP 3.65 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.37 HG3 GLU- 45 - HA ILE 48 # SUP 0.57 Upper HN LEU 43 - HB ILE 68 5.50 14 0.60 1.08 ++++++++ +++*+ + # peak 3695 # SUP 4.06 HB ILE 68 - HN LYS+ 72 # SUP 0.14 Upper HD3 ARG+ 84 - HA ASN 89 5.50 7 0.33 1.01 + ++ * ++ + # peak 3730 # SUP 1.52 Upper QD1 ILE 68 - HB3 HIS+ 98 5.50 9 0.33 0.77 + +++* + + + + # peak 3791 # SUP 1.43 Upper QB ALA 70 - HN LYS+ 72 5.50 9 0.24 0.79 + + ++*+ + + + # peak 3812 # SUP 1.88 Upper QD1 LEU 43 - HA1 GLY 71 5.50 12 0.50 1.23 *++++++ + ++ + + # peak 3830 # SUP 0.69 Upper HB2 GLU- 18 - QG1 VAL 94 3.95 7 0.29 1.07 + + +* + + + # peak 3849 # SUP 1.51 QG1 VAL 94 - HG3 PRO 104 # SUP 0.57 QG1 VAL 94 - HB VAL 105 # SUP 0.15 HB2 HIS+ 14 - QG1 VAL 94 # SUP 0.15 Upper HB3 LYS+ 72 - QG2 VAL 94 3.99 9 0.36 1.21 +++ + * ++++ # peak 3852 # SUP 4.16 Upper QG1 VAL 47 - HE3 TRP 51 3.52 12 0.39 1.06 ++ ++ + +++ ++* + # peak 380 # SUP 1.28 QG2 VAL 47 - HE3 TRP 51 # SUP 0.75 Upper HA TRP 51 - HE3 TRP 51 4.20 6 0.18 0.47 + + + + * + # peak 532 # SUP 2.94 Upper QG1 VAL 80 - QD TYR 83 4.03 9 0.31 0.68 ++ ++ + + ++* # peak 552 # SUP 2.00 HG LEU 74 - QD TYR 83 # SUP 1.73 QG2 VAL 73 - QD TYR 83 # SUP 0.40 Upper HA ILE 68 - HN ALA 70 4.94 15 0.41 0.85 + ++++++++*+ ++++ # peak 3 # SUP 0.98 Upper HA ASN 89 - HN GLN 102 4.73 11 0.42 1.10 + +++ +*++ ++ + # peak 45 # SUP 3.67 HA GLU- 18 - HN GLN 102 # SUP 0.45 HA VAL 73 - HN GLN 102 # SUP 0.45 Upper HB3 GLU- 75 - HN ILE 101 4.19 8 0.25 0.89 ++ + + + + *+ # peak 51 # SUP 3.60 Upper HN MET 97 - HA HIS+ 98 4.19 20 1.06 1.82 +++++++++++++++++++* # peak 71 # SUP 1.57 Upper HN LYS+ 20 - HN MET 97 4.86 19 0.96 1.63 ++++++++++++++ ++*++ # peak 73 # SUP 0.94 Upper HA VAL 73 - HN THR 95 4.59 13 0.57 1.41 +++ + +*+ + + +++ + # peak 97 # SUP 6.08 Upper HB3 LYS+ 72 - HN THR 95 4.93 7 0.26 0.96 + + + * + + + # peak 98 # SUP 2.87 HB VAL 73 - HN THR 95 # SUP 2.63 HD3 LYS+ 72 - HN THR 95 # SUP 1.57 Upper HA ASN 15 - HN LEU 17 4.12 10 0.39 1.14 + + ++ * + + + ++ # peak 161 # SUP 3.86 HN LEU 17 - HA ASN 89 # SUP 3.05 Upper HN LEU 17 - HA ALA 33 4.42 10 0.29 0.59 +++ + * + +++ + # peak 163 # SUP 1.49 HN LEU 17 - HA ASN 89 # SUP 3.05 HN THR 96 - HA HIS+ 98 # SUP 0.63 Upper HA VAL 73 - HN THR 96 3.39 16 0.58 1.20 ++++*+ ++ ++++++++ # peak 185 # SUP 1.80 HN LEU 17 - HA ASN 89 # SUP 3.05 HN LEU 17 - HA SER 88 # SUP 0.61 HN LEU 17 - HA VAL 73 # SUP 1.41 Upper HN THR 96 - HB3 MET 97 5.16 9 0.44 1.46 ++ + +* ++ + + # peak 191 # SUP 2.74 Upper HN GLU- 56 - HA1 GLY 58 4.46 12 0.41 0.95 + + + + + + ++*+++ # peak 228 # SUP 2.17 Upper HA GLN 16 - HN GLU- 18 4.73 17 0.60 0.98 +++*+++ +++ +++++ ++ # peak 246 # SUP 2.34 HN GLU- 18 - HA ASN 89 # SUP 4.63 HA ASN 89 - HN GLU- 107 # SUP 1.33 Upper HA VAL 73 - HN ALA 93 4.87 14 0.48 1.35 +++++*++ ++++ + + # peak 296 # SUP 1.99 HA ASN 89 - HN ALA 93 # SUP 1.00 Upper HA VAL 73 - HN GLU- 75 4.27 16 0.71 1.58 *+++++++++ + + ++++ # peak 407 # SUP 3.70 HN GLU- 75 - HA ASN 89 # SUP 1.40 Upper HB3 ARG+ 53 - HN LYS+ 55 3.86 15 0.44 0.64 ++++++ * + +++ + +++ # peak 413 # SUP 1.88 Upper HG13 ILE 19 - HN ILE 68 4.70 15 0.73 1.59 + ++++++++ + ++ ++* # peak 458 # SUP 2.51 Upper HN ILE 68 - HN ALA 70 4.88 20 0.98 1.57 ++*+++++++++++++++++ # peak 460 # SUP 0.99 HN ILE 68 - HN HIS+ 98 # SUP 0.02 Upper QB ALA 91 - HN VAL 94 4.14 11 0.40 1.13 ++++ +* + + + ++ # peak 506 # SUP 1.02 HG LEU 74 - HN VAL 94 # SUP 2.10 HG13 ILE 19 - HN VAL 94 # SUP 0.35 Upper HB VAL 73 - HN VAL 94 3.88 7 0.23 0.85 + + *+ ++ + # peak 510 # SUP 2.78 HD3 LYS+ 72 - HN VAL 94 # SUP 1.16 Upper HB3 GLU- 75 - HN VAL 99 4.07 19 0.89 1.36 ++++++++++++ ++++*++ # peak 536 # SUP 0.16 HN VAL 99 - HG2 GLN 102 # SUP 1.17 Upper HN VAL 99 - QD1 ILE 101 5.19 15 0.84 1.68 + ++++*+++ + + ++++ # peak 541 # SUP 2.08 Upper HN SER 85 - HA ASN 89 4.54 14 0.48 1.31 ++++ +* +++ +++++ # peak 585 # SUP 1.80 Upper HA ASN 89 - HN THR 106 4.80 16 0.64 1.64 ++* +++ ++++++ ++++ # peak 702 # SUP 2.54 Upper HN LYS+ 81 - HG3 ARG+ 84 3.62 14 0.46 1.39 + +++ ++++*+++ ++ # peak 718 # SUP 2.53 HG3 ARG+ 84 - HN THR 106 # SUP 0.75 Upper HA ASN 89 - HN THR 106 4.45 8 0.29 0.67 *+ + +++ + + # peak 721 # SUP 2.54 HN LYS+ 81 - HA ALA 103 # SUP 0.55 HA ALA 103 - HN THR 106 # SUP 0.45 Upper HN GLU- 50 - HG3 GLU- 50 3.91 6 0.19 0.60 * + + + + + # peak 726 # SUP 4.15 Upper HN SER 88 - HA ASN 89 4.97 9 0.28 0.84 + + + + *+++ + # peak 770 # SUP 3.50 Upper HN THR 39 - HG LEU 43 4.21 8 0.28 0.78 +++ + + + * + # peak 807 # SUP 0.75 Upper HN THR 39 - HA VAL 40 4.72 16 0.45 0.85 ++ ++++*++ +++++ ++ # peak 808 # SUP 1.05 Upper HN THR 38 - QG1 VAL 40 4.63 8 0.27 0.88 + ++ ++ +* + # peak 864 # SUP 1.42 Upper HN ASP- 82 - HG3 ARG+ 84 4.15 9 0.28 0.91 + ++ +* + + ++ # peak 907 # SUP 3.75 HG3 LYS+ 78 - HN ASP- 82 # SUP 2.93 Upper HN SER 41 - HA ALA 42 4.49 17 0.41 0.95 ++++++++++ ++ +++*+ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.55 13 0.39 0.70 + * + + +++++++ ++ # peak 942 # SUP 4.00 Upper HN ILE 48 - HB3 LEU 67 4.10 7 0.21 0.71 ++ + + * + + # peak 950 # SUP 1.11 HN ILE 48 - HB3 LYS+ 60 # SUP 0.47 HZ2 TRP 51 - HG3 LYS+ 55 # SUP 0.75 Upper HB3 GLU- 75 - HE22 GLN 102 5.10 11 0.35 0.94 + * ++++ + + +++ # peak 1006 # SUP 2.99 Upper HA ASN 89 - HN GLY 92 3.62 18 0.75 1.50 ++++++++ +*++++++ ++ # peak 1017 # SUP 2.13 HA VAL 73 - HN GLY 92 # SUP 1.37 HA GLU- 18 - HN GLY 92 # SUP 0.34 Upper HN GLY 71 - QG2 VAL 94 4.12 8 0.26 0.75 + + + + *+ + + # peak 1074 # SUP 1.80 QD1 ILE 19 - HN GLY 71 # SUP 0.48 HG12 ILE 19 - HN GLY 71 # SUP 0.32 Upper HN ARG+ 53 - HB3 GLU- 54 3.92 19 0.57 0.87 ++++++*+ +++++++++++ # peak 1099 # SUP 2.00 HN ARG+ 53 - HB3 GLU- 56 # SUP 0.24 Angle PHI LEU 17 229.00 273.00 7 3.46 9.93 + ++++ + * Angle PSI LEU 17 116.00 146.00 13 8.28 19.76 + + +++ *+++++++ Angle PHI ILE 19 239.00 273.00 8 4.94 16.03 + + ++ ++ * + Angle PHI LYS+ 20 204.00 242.00 6 2.44 9.96 ++ + + + * Angle PSI PHE 34 116.00 164.00 6 2.96 11.14 + + *+ + + Angle PSI THR 38 113.00 153.00 10 5.76 10.33 ++ + + ++ ++* + Angle PHI VAL 40 282.00 302.00 12 5.59 9.58 +++++*+ + + + ++ Angle PHI SER 41 281.00 301.00 15 10.52 26.76 +++++ + ++++++ +* + Angle PHI ALA 42 282.00 302.00 7 3.93 8.18 + * +++++ Angle PSI ALA 42 314.00 334.00 10 5.15 15.79 ++ ++ ++++ * + Angle PHI LEU 43 283.00 303.00 11 6.25 16.61 ++++ * ++++ + + Angle PSI LYS+ 44 314.00 10.00 13 6.22 11.49 +++++ + +++ + *++ Angle PHI GLU- 45 283.00 303.00 9 4.50 12.46 ++ + + + ++ +* Angle PSI THR 46 307.00 333.00 6 3.89 15.87 + +++ + * Angle PHI VAL 47 286.00 306.00 15 9.31 18.00 +++++++* + +++++ + Angle PSI VAL 47 304.00 324.00 15 8.35 16.66 +++++ +++ +++*+++ Angle PSI TRP 51 110.00 138.00 7 4.95 16.27 + ++ * + ++ Angle PHI ARG+ 53 285.00 305.00 9 4.31 9.26 * ++ + +++ + + Angle PSI ARG+ 53 314.00 334.00 14 6.94 12.32 ++++ + +++++++*+ Angle PHI GLU- 54 256.00 286.00 8 4.07 11.02 + + + +++ + * Angle PSI VAL 65 92.00 130.00 17 8.90 20.78 ++++++++ ++ ++++++ * Angle PHI LYS+ 66 235.00 281.00 16 7.03 10.58 ++++++++ *+ +++++ + Angle PSI LYS+ 66 118.00 152.00 19 11.63 17.23 +++*+++++++++++++++ Angle PHI LEU 67 223.00 259.00 19 11.95 17.34 ++++++++++++++++*++ Angle PSI LEU 67 135.00 155.00 19 12.77 24.78 ++++++ +++++++++++*+ Angle PHI ILE 68 227.00 253.00 12 9.46 34.67 + ++ +++++ ++*+ Angle PSI ILE 68 110.00 146.00 11 6.60 15.53 + +++ ++ ++ * ++ Angle PHI SER 69 218.00 274.00 7 3.66 12.09 + ++ ++ *+ Angle PSI SER 69 110.00 134.00 15 9.34 15.88 ++ * ++++++ +++ +++ Angle PHI LYS+ 72 235.00 261.00 7 5.73 20.97 + + ++* + + Angle PSI LYS+ 72 116.00 150.00 14 8.98 19.82 + + + +++*+++++ ++ Angle PHI VAL 73 244.00 278.00 12 7.70 18.81 ++ +++ +++ *+ ++ Angle PSI VAL 73 107.00 137.00 10 5.33 12.72 +++ *+ + ++ + + Angle PSI THR 79 148.00 174.00 13 7.71 19.20 ++ + ++ ++*+ ++++ Angle PSI VAL 80 313.00 333.00 7 4.64 11.59 + *++ + + + Angle PHI LYS+ 81 287.00 307.00 8 3.69 7.72 + * ++ + + + + Angle PSI LYS+ 81 309.00 331.00 6 4.09 9.13 + * + + ++ Angle PSI SER 85 113.00 153.00 7 4.35 11.92 + + + * +++ Angle PHI LEU 90 254.00 298.00 15 8.03 16.66 ++++ ++ + +*++ + +++ Angle PSI LEU 90 119.00 151.00 11 5.53 18.78 + ++++ + + + +*+ Angle PSI GLY 92 349.00 11.00 16 11.63 19.05 + + + +++++++*+++++ Angle PHI ALA 93 251.00 297.00 18 14.63 24.90 +++++ +++++++++*+++ Angle PSI ALA 93 109.00 151.00 18 14.79 35.47 ++ + ++++++++++++++* Angle PHI VAL 94 245.00 279.00 10 6.46 18.00 ++ +*+ ++++ + Angle PSI VAL 94 119.00 147.00 15 15.85 38.18 +++++ + + ++++*+ ++ Angle PSI THR 95 113.00 139.00 17 24.20 45.32 + +++ ++++ *++++++++ Angle PHI THR 96 246.00 294.00 17 14.73 32.13 +++ +* ++++++++++++ Angle PSI THR 96 116.00 146.00 18 20.26 50.77 +++++++ +++++++ +++* Angle PHI MET 97 248.00 292.00 20 19.65 37.75 ++++++++++++++++++*+ Angle PSI MET 97 120.00 166.00 16 13.90 25.97 ++ + ++*++ ++++++ ++ Angle PHI HIS+ 98 248.00 288.00 19 14.62 26.77 + +++++++++++++++++* Angle PSI HIS+ 98 121.00 149.00 18 17.04 34.73 +*++++++++++ ++++++ Angle PHI VAL 99 242.00 268.00 19 15.37 28.87 ++++++++++*+++++++ + Angle PSI VAL 99 121.00 143.00 19 19.19 35.16 ++++++++++++*++++++ Angle PHI ILE 100 227.00 273.00 7 6.56 39.25 ++ + + + *+ Angle PSI ILE 100 113.00 143.00 9 4.62 12.22 *+ + ++ ++ + + Angle PHI ILE 101 252.00 274.00 10 6.17 20.89 * ++ + + + ++++ Angle PSI ILE 101 107.00 131.00 14 11.18 23.64 ++ + ++++ +* +++++ Angle PHI GLN 102 231.00 287.00 12 6.38 15.22 + ++ ++*+ + ++ + + Angle PSI GLN 102 122.00 152.00 15 12.65 35.54 +++++*+++ +++ +++ Angle PHI VAL 105 255.00 287.00 13 7.61 20.22 ++ +++ ++ +*++ ++ Angle PSI VAL 105 109.00 151.00 17 14.39 28.67 ++* +++ +++++++++++ Angle PSI THR 106 112.00 150.00 6 2.96 8.49 * + + + ++ 105 violated distance constraints. 63 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 2.31 +/- 0.58 A (1.58..3.83 A) Average heavy atom RMSD to mean : 2.84 +/- 0.54 A (2.15..4.26 A)