Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 28.15 78 30.1 1.24 13 19.6 0.45 25 432.2 37.95 2 30.19 99 33.5 1.25 25 24.9 0.40 30 502.7 24.89 3 30.84 98 32.3 1.00 25 25.6 0.43 28 460.1 27.60 4 31.20 96 34.6 1.29 18 25.8 0.55 28 437.8 27.87 5 33.58 107 33.4 1.28 23 27.2 0.60 31 517.6 34.37 6 37.31 112 41.4 1.37 25 26.1 0.50 33 462.3 24.82 7 37.48 115 38.0 1.60 24 26.4 0.50 34 512.6 36.13 8 38.58 109 40.2 1.08 31 28.3 0.45 28 475.3 42.09 9 39.08 102 38.5 1.32 23 28.0 0.52 37 555.0 34.24 10 39.87 108 38.3 1.07 18 25.2 0.43 46 682.8 32.29 11 40.35 102 37.9 1.17 31 29.3 0.48 33 544.2 42.76 12 41.74 112 40.0 1.30 26 31.8 0.39 40 628.0 32.08 13 43.95 114 39.6 1.22 35 33.9 0.64 41 688.2 34.90 14 44.30 113 42.2 1.38 32 32.0 0.58 37 572.0 39.31 15 47.28 101 36.0 1.26 46 35.2 0.58 33 608.1 45.09 16 48.36 102 39.2 1.46 28 30.9 0.49 38 689.1 45.84 17 50.03 97 37.1 1.20 24 26.8 0.53 32 595.4 71.84 18 54.51 103 41.1 1.24 29 31.4 0.43 43 774.2 43.25 19 56.27 119 47.2 1.38 45 38.7 0.75 37 631.2 49.85 20 56.36 115 50.9 1.45 38 36.7 0.58 46 670.9 42.55 Ave 41.47 105 38.6 1.28 28 29.2 0.51 35 572.0 38.48 +/- 8.42 9 4.7 0.14 8 4.5 0.09 6 95.5 10.36 Min 28.15 78 30.1 1.00 13 19.6 0.39 25 432.2 24.82 Max 56.36 119 50.9 1.60 46 38.7 0.75 46 774.2 71.84 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN LEU 74 - HA PRO 104 4.15 9 0.24 1.32 +++ + + + + +* # peak 95 # SUP 1.84 HN GLU- 18 - HA PRO 104 # SUP 1.04 Upper QD1 LEU 74 - QG2 VAL 94 4.98 6 0.11 0.84 +*++ + + # peak 155 # SUP 2.56 Upper HZ PHE 21 - QD1 LEU 43 4.78 11 0.12 0.44 + + + ++++ ++ +* # peak 169 # SUP 2.03 QD PHE 21 - QD1 LEU 43 # SUP 2.29 Upper HA VAL 73 - HB3 PRO 104 4.11 11 0.20 0.71 + ++++ ++ + *++ # peak 301 # SUP 1.43 HA VAL 73 - HG2 PRO 104 # SUP 1.99 HA VAL 73 - HB3 GLU- 75 # SUP 2.51 Upper HG3 PRO 86 - QG2 VAL 87 3.64 11 0.17 0.50 * + ++++ ++ + ++ # peak 391 # SUP 5.26 Upper HA VAL 73 - HG LEU 74 4.06 6 0.10 0.57 ++ + * + + # peak 425 # SUP 4.32 HA VAL 73 - QG2 ILE 101 # SUP 2.35 Upper HA VAL 73 - HA VAL 94 3.72 18 0.43 1.38 ++ +++++++++++++ +*+ # peak 526 # SUP 3.02 HA ASN 89 - HA THR 106 # SUP 2.31 Upper HA ASN 89 - QB ALA 91 3.89 17 0.39 1.32 +++ + ++*++++++ ++++ # peak 679 # SUP 2.25 HA GLU- 18 - QB ALA 91 # SUP 0.41 Upper HG3 PRO 86 - HB3 SER 88 4.84 8 0.10 0.40 + + + * + + ++ # peak 726 # SUP 2.80 Upper HA SER 88 - HA ASN 89 4.74 18 0.52 0.61 *+++++++++ +++ +++++ # peak 756 # SUP 4.81 Upper HB3 ARG+ 22 - QG2 ILE 100 3.82 13 0.15 0.63 + +++++++ + + + +* # peak 781 # SUP 0.38 HB VAL 99 - QG2 ILE 100 # SUP 0.94 HB3 MET 97 - QG2 ILE 100 # SUP 0.26 Upper HA PRO 52 - HA ARG+ 53 4.59 6 0.05 0.16 + +++ + * # peak 932 # SUP 1.31 Upper HA LEU 43 - HB ILE 68 5.09 11 0.17 0.86 +++++ + ++++ * # peak 941 # SUP 2.61 Upper HA SER 85 - HB2 PRO 86 3.96 20 0.59 0.64 +++++++++++*++++++++ # peak 991 # SUP 3.76 HA SER 85 - HB3 PRO 86 # SUP 4.30 HA GLU- 56 - HA1 GLY 58 # SUP 3.35 Upper HA SER 85 - HA ASN 89 3.61 9 0.10 0.33 + + +++ +* + + # peak 1014 # SUP 2.34 HA SER 85 - HA PRO 86 # SUP 1.92 HA GLU- 18 - HA ASN 89 # SUP 2.99 HA VAL 73 - HA GLU- 75 # SUP 2.18 HA GLU- 18 - HA VAL 73 # SUP 2.15 HA GLU- 75 - HA VAL 99 # SUP 0.26 HA GLU- 18 - HA ILE 101 # SUP 2.62 Upper HA LYS+ 44 - HB ILE 68 5.04 6 0.12 0.72 + + + + +* # peak 1094 # SUP 4.14 HA LYS+ 44 - HB3 LYS+ 66 # SUP 0.21 Upper HA LYS+ 44 - QD1 ILE 68 5.14 8 0.13 0.71 + +++++ * + # peak 1112 # SUP 1.92 Upper QD1 ILE 68 - HB2 HIS+ 98 5.10 14 0.30 0.67 +++ *+ ++ +++++++ # peak 1113 # SUP 1.18 Upper HB3 LEU 17 - HA LEU 90 3.82 20 0.41 0.72 +++++++*++++++++++++ # peak 1152 # SUP 3.91 HG LEU 17 - HA LEU 90 # SUP 3.71 Upper HN GLU- 10 - HA ALA 11 4.40 20 0.47 0.47 ++++*+++++++++++++++ # peak 1231 # SUP 1.50 Upper QD1 ILE 101 - HA GLN 102 4.45 20 0.64 1.07 +++++++++*++++++++++ # peak 1262 # SUP 3.31 HA HIS+ 98 - QD1 ILE 101 # SUP 1.05 Upper HB3 GLU- 75 - QD1 ILE 101 4.84 8 0.10 0.41 + + + + * ++ + # peak 1271 # SUP 2.20 Upper HD3 PRO 86 - HA ASN 89 3.85 8 0.11 0.42 *+ + + + ++ + # peak 1287 # SUP 2.78 Upper HA ASN 89 - HD3 PRO 104 3.32 15 0.29 0.73 ++ ++++*+ + ++++ ++ # peak 1325 # SUP 5.32 Upper HB3 LEU 67 - HB ILE 68 4.53 19 0.50 0.89 +++++++++++++++++*+ # peak 1365 # SUP 4.52 Upper HB2 LEU 17 - HB3 GLU- 18 3.91 9 0.11 0.35 + *+ + + + + ++ # peak 1396 # SUP 4.12 Upper HB ILE 19 - QE PHE 34 4.61 15 0.26 0.79 ++++ +++++++ + ++* # peak 1514 # SUP 2.86 HB ILE 19 - QD PHE 34 # SUP 2.75 HB ILE 19 - HZ PHE 34 # SUP 1.16 HB3 LEU 23 - HZ2 TRP 51 # SUP 1.49 Upper HE2 LYS+ 20 - HG13 ILE 100 4.99 10 0.12 0.34 * + + + +++ + ++ # peak 1665 # SUP 2.30 Upper HG12 ILE 19 - HE2 LYS+ 20 5.07 8 0.13 0.86 ++ ++ +++* # peak 1670 # SUP 3.09 QD1 ILE 19 - HE2 LYS+ 20 # SUP 2.77 Upper HB2 LEU 43 - HB2 LEU 67 5.24 12 0.19 0.69 + + ++ + + ++++ +* # peak 1697 # SUP 2.14 HB3 LEU 43 - HB2 LEU 67 # SUP 2.80 Upper HB ILE 29 - HB ILE 48 4.60 12 0.23 0.73 + ++ + +++ ++ +*+ # peak 1723 # SUP 2.27 HB ILE 29 - HB3 GLU- 50 # SUP 0.63 Upper HG2 GLU- 18 - HA ASN 89 4.98 8 0.17 0.70 + +++ + + + * # peak 1818 # SUP 2.29 Upper HG3 GLU- 56 - HA1 GLY 58 3.83 10 0.20 1.06 + + + * ++++++ # peak 1820 # SUP 3.98 Upper HB3 PRO 31 - HA ILE 68 4.95 12 0.22 0.68 + + ++++++* + ++ # peak 1893 # SUP 1.50 Upper HN VAL 99 - HG2 GLN 102 4.93 9 0.15 0.67 + + ++ ++ ++ * # peak 1923 # SUP 1.24 HN ASN 76 - HB3 LYS+ 78 # SUP 0.23 Upper HB3 LYS+ 72 - HN VAL 94 4.44 10 0.23 1.04 +* +++++ ++ + # peak 1924 # SUP 5.14 Upper HB3 LYS+ 72 - QG1 VAL 94 4.09 7 0.18 0.96 * + + + + ++ # peak 1934 # SUP 4.78 HB3 LYS+ 72 - QB ALA 93 # SUP 1.16 Upper QD1 ILE 101 - HG2 GLN 102 4.80 11 0.17 0.57 + + + +*++ ++++ # peak 1936 # SUP 1.81 Upper HA ASN 89 - HG3 GLN 102 4.94 13 0.34 1.07 ++++ *+++++ +++ # peak 1940 # SUP 0.02 HA GLN 16 - HG3 GLN 102 # SUP 0.02 HA TYR 83 - HG3 GLN 102 # SUP 0.02 HG3 GLN 102 - HA ASN 119 # SUP 0.02 Upper HG2 PRO 112 - HB2 LYS+ 113 3.55 8 0.13 0.31 + + + + +++ * # peak 1949 # SUP 1.19 Upper HB VAL 87 - HB2 SER 88 4.54 16 0.32 0.79 *+ +++++++ ++ +++++ # peak 2031 # SUP 2.81 HB VAL 87 - HA ASN 89 # SUP 3.60 Upper HA ASN 89 - HB3 PRO 104 4.08 6 0.09 0.34 + * + + ++ # peak 2066 # SUP 5.77 HA VAL 73 - HB3 PRO 104 # SUP 1.43 Upper HB3 GLU- 18 - HA ASN 89 5.20 12 0.20 0.74 + +++ +*++ + +++ # peak 2121 # SUP 2.87 Upper HB VAL 47 - QG2 ILE 48 5.07 8 0.12 0.45 + ++ + + *+ + # peak 2170 # SUP 4.47 QD1 LEU 9 - HB VAL 47 # SUP 0.16 Upper HN ASN 89 - HB3 GLN 102 4.50 20 0.99 1.46 +++++++++++++++*++++ # peak 2173 # SUP 0.75 Upper HA ASN 89 - HB3 GLN 102 3.81 12 0.27 0.71 + ++*+ + +++++ + # peak 2181 # SUP 3.88 HA GLU- 18 - HB3 GLN 102 # SUP 2.05 Upper HB2 LEU 67 - HG13 ILE 68 4.88 9 0.12 0.34 *+ ++ +++ + + # peak 2466 # SUP 4.15 HB2 LEU 67 - HG12 ILE 68 # SUP 3.94 HG13 ILE 68 - HB3 MET 97 # SUP 1.25 HG12 ILE 68 - HB3 MET 97 # SUP 1.21 Upper HG12 ILE 19 - HB3 MET 97 4.21 8 0.15 0.62 + + + + + + +* # peak 2495 # SUP 1.88 HG12 ILE 19 - HB VAL 99 # SUP 0.60 Upper QG2 VAL 94 - HB THR 96 4.24 11 0.43 1.37 ++++ * ++++ + + # peak 2501 # SUP 1.85 QD1 ILE 19 - HB THR 96 # SUP 1.25 Upper HB THR 96 - HA MET 97 5.26 13 0.30 0.59 ++ ++ *+ +++ ++ ++ # peak 2508 # SUP 0.71 Upper QD2 LEU 67 - HB ILE 68 4.00 16 0.24 0.46 ++++ +++*+++ ++ ++ + # peak 2526 # SUP 5.34 HG LEU 74 - HG12 ILE 100 # SUP 2.77 Upper HA ASN 89 - HG2 PRO 104 4.70 16 0.28 0.85 ++ +++++++++++*+ + # peak 2536 # SUP 5.53 Upper HA ASN 89 - HG3 PRO 104 3.93 13 0.24 0.96 ++ ++++++* +++ + # peak 2538 # SUP 5.33 HG2 PRO 86 - HA ASN 89 # SUP 3.53 Upper HB3 GLU- 75 - HG12 ILE 101 4.62 8 0.14 0.65 + + + + *++ + # peak 2557 # SUP 2.60 Upper HG LEU 74 - QD1 ILE 101 4.65 6 0.06 0.32 ++ +* + + # peak 2585 # SUP 4.55 HG LEU 74 - HG13 ILE 101 # SUP 2.65 Upper HA ASN 89 - QD1 LEU 90 4.40 9 0.10 0.32 + + + + + +* ++ # peak 2720 # SUP 5.40 QD1 LEU 17 - HA ASN 89 # SUP 3.79 Upper HG2 LYS+ 20 - HG13 ILE 100 2.90 10 0.15 0.66 + + ++ ++ ++ +* # peak 2783 # SUP 3.18 Upper HA ASN 89 - QD2 LEU 90 5.33 9 0.11 0.49 + + ++ + +* + + # peak 2867 # SUP 4.82 Upper HB2 SER 85 - HN ASN 89 5.13 11 0.12 0.34 +++ ++ +*+++ + # peak 2969 # SUP 1.44 Upper QG1 VAL 99 - HG2 GLN 102 4.48 7 0.12 0.73 + * + + +++ # peak 2988 # SUP 1.30 HB3 GLU- 75 - QG1 VAL 99 # SUP 0.29 Upper QD1 ILE 68 - QG1 VAL 99 3.94 16 0.33 0.93 ++++* ++++ +++++ ++ # peak 3020 # SUP 0.61 QG1 VAL 99 - QG2 ILE 101 # SUP 1.26 HG LEU 74 - QG1 VAL 99 # SUP 0.57 HG3 LYS+ 66 - QG1 VAL 99 # SUP 0.27 Upper HG12 ILE 48 - HB3 LYS+ 60 4.34 6 0.12 1.10 ++ + ++ * # peak 3346 # SUP 0.74 HG13 ILE 48 - HB3 LYS+ 60 # SUP 1.58 Upper QD1 LEU 23 - QG2 ILE 29 3.99 8 0.07 0.23 + ++ * ++ ++ # peak 3371 # SUP 1.27 QD1 LEU 23 - HG12 ILE 29 # SUP 0.80 Upper HG2 PRO 31 - HA ILE 68 5.50 17 0.28 0.57 ++++ ++++++*+++++ + # peak 3432 # SUP 1.50 Upper HG3 PRO 31 - HA ILE 68 5.50 13 0.19 0.72 +++ +++ ++++++* # peak 3433 # SUP 1.50 Upper HA1 GLY 30 - HG3 LYS+ 32 5.50 9 0.11 0.27 + + ++++ + +* # peak 3456 # SUP 0.68 HD3 PRO 31 - HG3 LYS+ 32 # SUP 3.37 Upper HA1 GLY 30 - HG2 LYS+ 32 5.50 9 0.12 0.30 + + ++++ + +* # peak 3457 # SUP 0.66 HD3 PRO 31 - HG2 LYS+ 32 # SUP 3.50 Upper HG LEU 74 - HG3 GLU- 75 4.95 6 0.07 0.37 +++ ++ * # peak 3465 # SUP 4.85 HG3 GLU- 18 - HG LEU 74 # SUP 2.15 Upper QG2 VAL 99 - HG12 ILE 100 4.56 10 0.14 0.47 ++ + +* ++ + ++ # peak 3472 # SUP 1.15 HG LEU 74 - HG12 ILE 100 # SUP 2.77 Upper QE PHE 21 - QD2 LEU 67 5.50 6 0.07 0.36 + + + +* + # peak 3484 # SUP 1.04 Upper HG13 ILE 19 - HN ILE 68 5.32 17 0.37 0.93 + +++++ ++*+++++++ + # peak 3489 # SUP 3.47 Upper HG3 ARG+ 22 - HB2 HIS+ 98 5.50 8 0.07 0.39 + + + ++ + +* # peak 3538 # SUP 1.72 HG3 LYS+ 20 - HB2 HIS+ 98 # SUP 0.40 HB3 LYS+ 20 - HB2 HIS+ 98 # SUP 0.28 Upper HB3 ARG+ 22 - HB3 HIS+ 98 5.50 6 0.08 0.52 ++ +++ * # peak 3541 # SUP 1.81 HB3 MET 97 - HB3 HIS+ 98 # SUP 2.81 HB2 LEU 67 - HB3 HIS+ 98 # SUP 0.86 Upper HN SER 49 - HB2 GLU- 50 5.42 6 0.07 0.41 * + + + + + # peak 3556 # SUP 2.25 Upper HA LYS+ 44 - HB2 GLU- 45 5.11 16 0.21 0.35 +*+++++++ ++ ++ + ++ # peak 3560 # SUP 3.98 HA LYS+ 44 - HB3 GLU- 45 # SUP 4.44 Upper HE1 TRP 51 - HB3 LYS+ 55 5.50 6 0.09 0.72 + ++++ * # peak 3568 # SUP 1.33 Upper HB2 GLU- 45 - HB VAL 62 3.23 17 0.28 0.60 +++ +++++ +++++*+ ++ # peak 3580 # SUP 0.97 HB2 LEU 43 - HB VAL 62 # SUP 0.23 Upper HA LYS+ 44 - HG3 GLU- 45 5.30 9 0.15 0.51 + * + +++ ++ + # peak 3645 # SUP 3.59 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.27 Upper HG3 GLU- 18 - HA GLN 102 5.34 6 0.10 0.45 + +*+ + + # peak 3650 # SUP 2.50 HG3 GLU- 18 - HA ASN 89 # SUP 2.84 HG3 GLU- 18 - HA ALA 33 # SUP 0.29 Upper HB ILE 68 - HB3 SER 69 5.50 18 0.41 0.94 +++++++++ ++++++*++ # peak 3727 # SUP 2.78 Upper HD2 PRO 52 - HD2 ARG+ 53 5.50 6 0.09 0.50 + + ++ + * # peak 3730 # SUP 0.24 HD3 ARG+ 84 - HA ASN 89 # SUP 0.46 HA ILE 48 - HD2 ARG+ 53 # SUP 0.02 HB2 HIS+ 4 - HD2 ARG+ 53 # SUP 0.02 Upper HA ASN 89 - HD2 PRO 104 2.42 10 0.20 0.71 + ++*+ + ++ ++ # peak 3765 # SUP 5.34 Upper QD1 ILE 68 - HB3 HIS+ 98 5.50 17 0.29 0.59 +++ ++ ++++++++++*+ # peak 3791 # SUP 1.16 Upper QD1 ILE 19 - HB3 PHE 34 5.50 18 0.31 0.85 ++++++++ ++++++ +++* # peak 3792 # SUP 1.72 Upper QD1 ILE 19 - HE2 LYS+ 20 5.50 11 0.19 0.55 + + +++ ++ *+ ++ # peak 3793 # SUP 2.77 QD1 ILE 19 - HB2 PHE 34 # SUP 2.16 Upper HG13 ILE 19 - QD1 ILE 68 3.74 9 0.13 0.41 * +++ + ++ ++ # peak 3796 # SUP 2.59 Upper QG2 ILE 29 - HN ILE 48 5.50 6 0.11 0.73 + + *+ + + # peak 3815 # SUP 0.75 HG12 ILE 29 - HN ILE 48 # SUP 1.45 Upper HG3 GLU- 18 - QB ALA 103 4.60 8 0.12 0.91 + + + ++ +*+ # peak 3846 # SUP 3.90 Upper HB2 GLU- 18 - QG1 VAL 94 3.94 9 0.45 1.60 + +*++ ++ ++ # peak 3849 # SUP 2.08 QG1 VAL 94 - HG3 PRO 104 # SUP 0.44 Upper HG LEU 74 - QG2 VAL 94 4.15 11 0.29 0.99 + * ++++++ + ++ # peak 3853 # SUP 3.90 QB ALA 91 - QG2 VAL 94 # SUP 0.84 HG13 ILE 19 - QG2 VAL 94 # SUP 0.31 Upper HA VAL 73 - QG2 VAL 94 4.42 7 0.12 0.74 + + + ++*+ # peak 3858 # SUP 6.51 Upper HB THR 61 - QG2 VAL 62 5.11 6 0.07 0.51 + *+ + ++ # peak 3876 # SUP 3.87 Upper QD1 ILE 19 - QE PHE 34 4.56 7 0.16 0.68 ++ * ++ + + # peak 318 # SUP 3.47 HG12 ILE 19 - QE PHE 34 # SUP 2.07 Upper QG1 VAL 47 - HE3 TRP 51 4.12 9 0.10 0.41 * ++ + + ++ + + # peak 380 # SUP 2.16 QG2 VAL 47 - HE3 TRP 51 # SUP 1.68 Upper QG2 ILE 19 - QE PHE 34 4.87 6 0.09 0.52 + + + + +* # peak 561 # SUP 3.09 Upper HA ASN 89 - HN ALA 103 4.20 7 0.12 0.71 + ++* + + + # peak 46 # SUP 4.41 Upper HG LEU 74 - HN ILE 101 4.44 14 0.38 1.17 +++ + ++ +* ++ ++++ # peak 54 # SUP 2.19 HB3 LEU 74 - HN ILE 101 # SUP 2.26 Upper QD1 ILE 19 - HN MET 97 3.98 10 0.17 0.65 +++ * + ++++ + # peak 69 # SUP 2.29 QG2 VAL 94 - HN MET 97 # SUP 1.01 HG12 ILE 19 - HN MET 97 # SUP 2.29 Upper HN ARG+ 22 - HG12 ILE 29 4.46 11 0.16 0.64 + ++ ++ +++ * ++ # peak 135 # SUP 2.87 HN ARG+ 22 - QG2 ILE 29 # SUP 3.50 HN ARG+ 22 - QG2 VAL 99 # SUP 0.71 Upper HB3 LEU 90 - HN ALA 91 4.04 8 0.11 0.42 + + + ++ *+ + # peak 155 # SUP 3.19 HG LEU 17 - HN ALA 91 # SUP 1.94 Upper HN LEU 17 - HB2 GLU- 18 5.04 8 0.14 0.61 + ++ ++++ * # peak 168 # SUP 3.45 Upper HA ILE 48 - HN TRP 51 3.56 15 0.25 0.98 +++++++ + +++++*+ # peak 170 # SUP 2.25 HN TRP 51 - HD2 PRO 52 # SUP 2.81 Upper QD1 ILE 19 - HN HIS+ 98 5.40 9 0.27 0.79 + + + + +++* + # peak 184 # SUP 1.03 HG12 ILE 19 - HN HIS+ 98 # SUP 1.74 QG2 VAL 94 - HN HIS+ 98 # SUP 0.21 Upper QG2 THR 95 - HN THR 96 3.98 6 0.08 0.36 + + + *+ + # peak 188 # SUP 4.83 Upper HN THR 96 - HB3 MET 97 4.95 14 0.64 1.45 + ++++ ++++++++* # peak 191 # SUP 2.83 Upper HB3 GLN 16 - HN LEU 17 4.28 6 0.06 0.24 + + + *+ + # peak 211 # SUP 3.65 HN LEU 17 - HG2 GLU- 18 # SUP 3.62 Upper HB3 LYS+ 55 - HN GLU- 56 3.95 7 0.11 0.56 + ++ ++ + * # peak 227 # SUP 4.14 Upper HN GLU- 56 - HA1 GLY 58 4.28 9 0.14 0.62 + + +++ * + + + # peak 228 # SUP 1.85 Upper HN ALA 42 - HG LEU 43 3.35 9 0.10 0.32 + +++ + +++ * # peak 233 # SUP 0.81 Upper HA GLN 16 - HN GLU- 18 4.54 17 0.37 0.62 +++++ +*+++++++ ++ + # peak 246 # SUP 3.30 HN GLU- 18 - HA ASN 89 # SUP 3.48 HA ASN 89 - HN GLU- 107 # SUP 1.42 Upper HN LYS+ 78 - HG3 LYS+ 78 4.15 9 0.09 0.26 +++ + + *++ + # peak 301 # SUP 4.17 Upper HN LYS+ 78 - HG2 LYS+ 78 4.35 7 0.09 0.34 *+ + +++ + # peak 303 # SUP 4.87 Upper HG2 PRO 104 - HN CYS 121 4.37 6 0.09 0.51 + ++ + + * # peak 363 # SUP 0.86 HB3 PRO 104 - HN CYS 121 # SUP 0.83 HB3 GLU- 75 - HN CYS 121 # SUP 1.38 HB3 PRO 104 - HN VAL 122 # SUP 0.66 HB3 GLU- 75 - HN VAL 122 # SUP 1.30 HG2 PRO 104 - HN VAL 122 # SUP 1.01 Upper HB2 LEU 74 - HN CYS 121 4.42 7 0.13 1.08 ++++ + *+ # peak 366 # SUP 2.01 HG LEU 74 - HN CYS 121 # SUP 2.45 HB2 LEU 74 - HN VAL 122 # SUP 1.85 HG LEU 74 - HN VAL 122 # SUP 2.53 Upper HB3 ARG+ 53 - HN LYS+ 55 3.70 13 0.26 1.18 +++++++ ++ + +* + # peak 413 # SUP 1.83 Upper HN LYS+ 72 - HN THR 95 4.17 11 0.28 1.17 ++ + +++ ++ +* + # peak 447 # SUP 2.10 HN SER 69 - HN LYS+ 72 # SUP 0.25 Upper HB3 LEU 17 - HN LEU 90 3.42 8 0.14 1.02 ++ + ++ + + * # peak 491 # SUP 0.78 Upper HB VAL 73 - HN VAL 94 3.72 11 0.26 0.96 + +* +++ + + + ++ # peak 510 # SUP 2.69 HD3 LYS+ 72 - HN VAL 94 # SUP 2.36 Upper QB ALA 91 - HN VAL 94 4.24 9 0.18 0.72 +*+ + + ++ ++ # peak 517 # SUP 1.01 HG LEU 74 - HN VAL 105 # SUP 2.56 HG LEU 74 - HN VAL 94 # SUP 2.13 Upper HN VAL 99 - QD1 ILE 101 4.98 9 0.19 0.68 +* ++ ++ + ++ # peak 541 # SUP 1.83 Upper HA VAL 73 - HN VAL 105 3.10 13 0.29 0.81 ++ +++++ ++* ++ + # peak 555 # SUP 3.71 HA ASN 89 - HN VAL 105 # SUP 4.49 HA VAL 73 - HN VAL 94 # SUP 5.49 Upper HA ASN 89 - HN THR 106 4.61 9 0.14 1.27 + ++ ++ ++ +* # peak 702 # SUP 3.39 Upper HN LYS+ 81 - HG3 ARG+ 84 3.47 17 0.36 0.66 +++++ ++++++++++ +* # peak 718 # SUP 2.52 Upper HA ASN 89 - HN THR 106 4.27 20 0.33 0.62 ++++++++++++++++++*+ # peak 721 # SUP 3.39 HA ALA 103 - HN THR 106 # SUP 0.58 Upper HN GLU- 50 - HG3 GLU- 50 3.75 6 0.06 0.33 + * + ++ + # peak 726 # SUP 4.15 Upper HG2 GLU- 64 - HN VAL 65 3.59 7 0.08 0.34 ++ + +*++ # peak 743 # SUP 3.35 Upper HN GLU- 64 - HN VAL 65 3.78 8 0.12 0.36 * ++++ + + + # peak 744 # SUP 4.25 Upper HN SER 88 - HA ASN 89 4.77 8 0.12 0.38 + ++++ + + * # peak 770 # SUP 4.52 Upper HN LYS+ 44 - QD1 LEU 67 4.53 6 0.07 0.30 + + + * ++ # peak 781 # SUP 0.84 HN LYS+ 44 - QG1 VAL 47 # SUP 0.75 HN LYS+ 44 - QG2 VAL 47 # SUP 1.33 HN LYS+ 44 - HG13 ILE 68 # SUP 0.87 Upper HN THR 39 - HA VAL 40 4.53 20 0.60 1.00 +++++++++++++++++*++ # peak 808 # SUP 1.05 Upper HA2 GLY 26 - HN ASP- 28 3.42 20 0.40 0.67 +++++++++*++++++++++ # peak 824 # SUP 1.56 HA1 GLY 26 - HN ASP- 28 # SUP 2.29 Upper HN ASP- 36 - HN ALA 37 4.40 12 0.15 0.27 ++ ++ ++ + ++ *+ + # peak 838 # SUP 3.75 Upper HG3 ARG+ 53 - HN GLU- 54 3.96 6 0.10 0.38 + * ++ ++ # peak 855 # SUP 3.41 Upper HN GLU- 64 - HA VAL 65 4.44 11 0.19 0.44 + *+++ + + +++ + # peak 892 # SUP 2.31 Upper HN ASP- 82 - HG3 ARG+ 84 3.98 8 0.09 0.27 + *+ + + + + + # peak 907 # SUP 3.66 HG3 LYS+ 78 - HN ASP- 82 # SUP 2.96 Upper HB ILE 48 - HN SER 49 3.91 6 0.06 0.34 ++ + * + + # peak 923 # SUP 6.32 Upper HN SER 41 - HA ALA 42 4.31 20 0.58 0.63 +*++++++++++++++++++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.36 14 0.22 0.69 ++++ +* ++ ++++ ++ # peak 942 # SUP 3.78 Upper HB3 LYS+ 55 - HN ASN 57 4.36 7 0.10 0.43 + ++ +++* # peak 945 # SUP 1.05 Upper HN ILE 48 - HB3 LYS+ 60 3.93 12 0.17 0.44 + +* + ++ ++++++ # peak 950 # SUP 0.62 HZ2 TRP 51 - HG3 LYS+ 55 # SUP 0.75 Upper HD22 ASN 57 - HA1 GLY 58 4.18 15 0.16 0.35 ++++ +*+++++ ++++ # peak 964 # SUP 2.72 Upper HN SER 77 - HB2 LYS+ 78 4.81 8 0.11 0.42 + * ++ + ++ + # peak 1002 # SUP 2.89 Upper HA ASN 89 - HN GLY 92 5.25 12 0.33 0.84 + + ++++ ++++ * + # peak 1023 # SUP 1.26 Upper HN LYS+ 60 - HN THR 61 3.54 6 0.10 0.89 + + + + +* # peak 1036 # SUP 4.81 Upper HB2 PRO 59 - HN THR 61 4.07 11 0.16 0.47 +++ + + * + ++++ # peak 1037 # SUP 2.77 HB3 PRO 59 - HN THR 61 # SUP 2.93 HN THR 61 - HB2 LYS+ 66 # SUP 0.85 Upper HE1 TRP 51 - HN GLY 58 4.68 13 0.23 0.54 ++++ + ++ ++ *+++ # peak 1066 # SUP 1.19 Upper HN GLY 71 - QG2 VAL 94 3.95 7 0.14 0.85 ++ + ++ * + # peak 1074 # SUP 1.78 QD1 ILE 19 - HN GLY 71 # SUP 0.98 Upper HA SER 69 - HN GLY 71 5.47 10 0.23 0.78 + + ++ + + + *+ + # peak 1078 # SUP 1.84 Upper HD3 PRO 31 - HN LYS+ 32 4.80 20 0.42 0.43 +++++++++++++++++*++ # peak 1102 # SUP 2.90 HA1 GLY 30 - HN LYS+ 32 # SUP 2.31 Upper HE1 TRP 51 - HB3 ARG+ 53 4.28 10 0.15 0.44 +++ + +++ +*+ # peak 1117 # SUP 1.41 Angle PHI LYS+ 20 204.00 242.00 9 4.79 19.92 ++ +++ ++ +* Angle PHI ASP- 28 210.00 256.00 16 8.14 15.67 + ++++ ++*+++ + ++++ Angle PSI ILE 29 109.00 149.00 7 4.60 18.50 ++ + + + +* Angle PSI PRO 31 128.00 150.00 15 6.65 11.43 +++ ++++++* + ++++ Angle PHI LYS+ 32 205.00 253.00 16 6.78 9.74 ++++ ++++++++ +++* Angle PSI LYS+ 32 137.00 157.00 11 6.16 14.97 ++++++ ++ +* + Angle PHI ALA 33 246.00 278.00 14 6.96 15.00 ++++++++ + +* ++ + Angle PHI VAL 40 282.00 302.00 6 3.98 6.87 + +++ * + Angle PHI SER 41 281.00 301.00 12 6.31 14.39 + + ++ +*+++ ++ + Angle PSI ALA 42 314.00 334.00 7 3.30 9.48 + + +* + + + Angle PSI LYS+ 44 314.00 10.00 8 6.60 32.48 ++ + + ++* + Angle PSI TRP 51 110.00 138.00 14 8.21 19.85 +++ ++++ ++*+ + ++ Angle PSI ARG+ 53 314.00 334.00 19 21.34 45.84 +++++++++ +++++*++++ Angle PHI GLU- 54 256.00 286.00 18 14.70 30.44 + ++++*++++++++++++ Angle PSI GLU- 54 331.00 13.00 8 6.36 17.67 + + ++ *+ ++ Angle PSI VAL 65 92.00 130.00 8 5.08 9.33 + +++++* + Angle PHI LYS+ 66 235.00 281.00 10 4.94 9.71 + +* ++++ + + + Angle PSI LYS+ 66 118.00 152.00 7 3.46 11.65 + ++ + + +* Angle PSI LEU 67 135.00 155.00 14 6.72 19.06 +++ ++++ +++ ++ +* Angle PHI SER 69 218.00 274.00 8 4.90 17.09 ++ + *++ + + Angle PHI LYS+ 72 235.00 261.00 7 4.26 20.32 +++ +* ++ Angle PSI LYS+ 72 116.00 150.00 7 7.12 29.08 + ++++* + Angle PHI VAL 73 244.00 278.00 9 6.66 26.51 ++++ + +* + + Angle PSI GLY 92 349.00 11.00 13 10.00 28.44 +++ + ++ +*+ + +++ Angle PHI ALA 93 251.00 297.00 13 8.89 23.90 ++ + ++ *++++ +++ Angle PSI ALA 93 109.00 151.00 8 5.94 20.98 ++ + +* + ++ Angle PHI VAL 94 245.00 279.00 10 8.31 34.90 + ++ + + +* + ++ Angle PSI VAL 94 119.00 147.00 11 8.38 24.97 + + * +++++++ + Angle PHI THR 95 219.00 273.00 7 4.98 22.42 ++++ +* + Angle PSI THR 95 113.00 139.00 15 15.92 39.31 ++ +++ ++ ++*+ ++++ Angle PHI THR 96 246.00 294.00 17 15.96 36.13 +++++*+ +++++++ +++ Angle PSI THR 96 116.00 146.00 20 28.10 51.12 ++++++++++++++++*+++ Angle PHI MET 97 248.00 292.00 17 21.60 71.84 ++++++ ++++++ ++*++ Angle PSI MET 97 120.00 166.00 16 17.35 61.43 +++ +++ + +++++*+++ Angle PHI HIS+ 98 248.00 288.00 15 14.09 39.00 ++ +++ ++++++ *+++ Angle PSI HIS+ 98 121.00 149.00 18 18.18 37.80 ++++++++++*+++++ + + Angle PHI VAL 99 242.00 268.00 19 17.73 32.70 *+++++++++++++++++ + Angle PSI VAL 99 121.00 143.00 19 13.11 22.95 +++++++++*+++++++ ++ Angle PHI ILE 100 227.00 273.00 16 9.08 17.84 ++++++++++++*+ + + Angle PSI ILE 100 113.00 143.00 10 6.01 19.71 + + ++ +++ ++ * Angle PHI ILE 101 252.00 274.00 15 9.68 24.04 + ++++ +++++++++* Angle PSI ILE 101 107.00 131.00 16 12.09 27.60 +*+++ ++++++ ++++ + Angle PHI GLN 102 231.00 287.00 18 14.12 26.07 +*+++++++++++++++ + Angle PSI GLN 102 122.00 152.00 15 11.24 49.85 + +++ +++++ +++++* Angle PHI VAL 105 255.00 287.00 7 5.14 22.72 + + + ++ *+ Angle PHI THR 106 251.00 289.00 9 5.18 14.83 ++ ++ + +* + + 150 violated distance constraints. 46 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 3.65 +/- 1.03 A (2.28..5.64 A) Average heavy atom RMSD to mean : 4.31 +/- 1.10 A (2.89..6.46 A)