Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 37.34 96 37.9 1.22 28 30.3 0.39 30 469.3 37.76 2 41.12 98 37.3 1.56 23 29.4 0.50 36 549.2 28.95 3 41.20 110 38.4 1.40 30 30.8 0.41 40 587.7 32.58 4 41.23 99 42.0 1.45 29 29.5 0.52 32 496.2 30.79 5 42.99 100 38.4 1.24 40 30.8 0.53 28 534.9 36.89 6 46.94 116 45.6 1.23 32 34.0 0.48 34 547.1 37.85 7 48.89 105 41.8 1.61 30 31.1 0.42 39 659.8 33.93 8 49.23 111 48.2 1.41 40 37.7 0.69 35 456.5 23.08 9 49.30 98 38.9 1.32 33 32.8 0.64 36 623.7 47.15 10 50.24 104 42.9 1.10 33 34.0 0.49 37 637.8 51.88 11 50.69 111 43.5 1.53 48 38.1 0.64 37 585.2 33.14 12 51.68 98 45.7 1.76 49 37.2 0.64 27 413.3 27.99 13 51.93 108 48.2 1.66 48 38.4 0.53 30 534.9 31.73 14 52.06 100 40.9 2.11 48 39.1 0.76 32 576.3 40.01 15 52.25 126 50.7 1.54 41 40.1 0.44 41 595.4 34.83 16 52.52 97 39.4 1.61 42 34.4 0.58 42 675.2 47.00 17 52.82 114 42.1 1.42 40 40.2 0.50 45 741.7 34.97 18 53.05 122 47.6 1.38 39 37.0 0.63 42 602.0 34.68 19 53.50 109 45.3 1.36 50 41.2 0.70 41 601.5 29.72 20 54.11 94 43.9 1.43 39 34.5 0.60 41 607.2 52.60 Ave 48.66 106 42.9 1.47 38 35.0 0.56 36 574.7 36.38 +/- 4.94 9 3.8 0.22 8 3.8 0.10 5 76.4 7.71 Min 37.34 94 37.3 1.10 23 29.4 0.39 27 413.3 23.08 Max 54.11 126 50.7 2.11 50 41.2 0.76 45 741.7 52.60 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 LYS+ 32 - QD1 LEU 74 5.33 9 0.11 0.45 + + + * + ++++ # peak 4 # SUP 0.75 HN LYS+ 60 - QD1 LEU 74 # SUP 0.43 HN SER 69 - QD1 LEU 74 # SUP 0.26 Upper HB3 SER 88 - HA ASN 89 4.77 6 0.09 0.42 + * ++ + + # peak 15 # SUP 3.71 Upper HB3 LYS+ 72 - QD1 LEU 74 5.34 6 0.14 0.79 + + + + + * # peak 47 # SUP 1.16 Upper QD1 LEU 74 - HB3 MET 97 4.81 7 0.09 0.48 ++ ++* + + # peak 51 # SUP 1.97 QD1 LEU 74 - HB VAL 99 # SUP 0.11 Upper QG2 VAL 47 - HE3 TRP 51 4.59 9 0.14 0.42 ++ +*+ ++ + + # peak 101 # SUP 1.43 QG1 VAL 47 - HE3 TRP 51 # SUP 0.53 Upper HE22 GLN 102 - QB ALA 103 3.93 13 0.29 0.87 ++ ++++ + +*++++ # peak 165 # SUP 1.48 HN ARG+ 84 - QB ALA 103 # SUP 0.33 Upper HZ PHE 21 - QD1 LEU 43 4.93 16 0.37 0.87 ++ ++++ ++++*++++ + # peak 169 # SUP 2.43 QD PHE 21 - QD1 LEU 43 # SUP 2.20 Upper HA ASN 89 - QB ALA 103 4.20 11 0.24 0.96 ++ +++++ + +* + # peak 173 # SUP 4.13 Upper QD1 LEU 43 - HG LEU 67 4.57 6 0.13 0.92 + + ++ *+ # peak 266 # SUP 1.05 QD1 LEU 43 - QG2 ILE 48 # SUP 0.29 Upper HA VAL 73 - HB3 GLU- 75 4.24 7 0.20 0.69 + + * + + ++ # peak 301 # SUP 4.34 HA VAL 73 - HG2 GLN 102 # SUP 0.18 HA VAL 73 - HB3 PRO 104 # SUP 0.46 HA VAL 73 - HG2 PRO 104 # SUP 0.78 Upper QG2 VAL 87 - HA ASN 89 4.80 10 0.20 0.58 + ++ + + ++*+ + # peak 372 # SUP 3.92 HA ASN 89 - QG2 VAL 105 # SUP 3.11 Upper HA ASN 89 - QG1 VAL 94 4.81 8 0.14 0.77 + + * + ++ ++ # peak 379 # SUP 2.76 Upper HG3 PRO 86 - QG2 VAL 87 3.76 10 0.20 0.96 + + +++ +++*+ # peak 391 # SUP 3.99 Upper QG2 VAL 87 - HB2 SER 88 3.61 9 0.19 0.97 + * ++ + +++ + # peak 409 # SUP 5.40 Upper HA VAL 73 - HG LEU 74 4.19 6 0.11 0.72 + + + +*+ # peak 425 # SUP 6.91 QD1 ILE 68 - HA VAL 73 # SUP 2.47 HA VAL 73 - QG2 ILE 101 # SUP 2.61 Upper HA ASN 89 - HA VAL 94 3.84 20 0.62 1.11 ++++++++++++++++*+++ # peak 526 # SUP 2.82 HA VAL 73 - HA VAL 94 # SUP 2.39 Upper HA ASN 89 - QB ALA 91 4.01 6 0.19 1.26 + + *++ + # peak 679 # SUP 3.49 HA ALA 11 - QB ALA 91 # SUP 0.75 Upper HA ASN 89 - QB ALA 103 3.77 8 0.11 0.38 ++ +*+ + + + # peak 719 # SUP 4.13 HA THR 79 - QB ALA 103 # SUP 0.19 Upper HA GLU- 75 - QG2 ILE 101 5.07 13 0.37 1.33 ++++ + ++*+ + +++ # peak 759 # SUP 2.63 HA VAL 73 - QG2 ILE 101 # SUP 2.61 Upper HB VAL 99 - QG2 ILE 100 3.94 10 0.16 0.86 ++ ++ +++ +*+ # peak 781 # SUP 0.94 HB3 MET 97 - QG2 ILE 100 # SUP 0.23 Upper HG LEU 74 - QG2 ILE 100 4.39 10 0.26 1.25 + +++ ++ ++ + * # peak 786 # SUP 3.47 HD3 LYS+ 20 - QG2 ILE 100 # SUP 0.81 Upper HB3 LEU 74 - QG2 ILE 101 4.36 14 0.43 1.51 + +++ + ++*+++++ + # peak 789 # SUP 2.59 HG LEU 74 - QG2 ILE 101 # SUP 6.64 QG2 ILE 101 - QB ALA 103 # SUP 1.03 Upper HA LEU 43 - HB ILE 68 5.26 11 0.19 0.61 + + ++ ++*+++ + # peak 941 # SUP 2.62 HA LEU 43 - HG LEU 74 # SUP 1.50 HA LEU 43 - HB2 LEU 74 # SUP 1.78 Upper QG2 ILE 48 - HB3 LEU 67 4.68 17 0.41 1.23 +++++*+++++ ++++ ++ # peak 955 # SUP 1.50 Upper HA SER 85 - HB2 PRO 86 4.09 19 0.38 0.57 ++++++++++++++++++* # peak 991 # SUP 4.41 HA SER 85 - HB3 PRO 86 # SUP 4.46 HA GLU- 56 - HA1 GLY 58 # SUP 2.49 Upper HA GLU- 75 - HE22 GLN 102 5.08 10 0.20 0.85 +++ + + + + ++* # peak 1009 # SUP 2.25 Upper HA LYS+ 44 - HA1 GLY 58 5.16 13 0.25 0.52 +++ +++++* +++ + # peak 1091 # SUP 2.96 Upper HA LYS+ 44 - HB ILE 68 5.20 9 0.18 0.66 + + ++*++ + + # peak 1094 # SUP 3.95 HA LYS+ 44 - HG3 PRO 59 # SUP 1.07 Upper QD1 ILE 48 - HA THR 61 4.92 10 0.12 0.39 ++ + +++ + + +* # peak 1132 # SUP 2.26 Upper QD1 ILE 48 - HB3 LEU 67 3.87 19 0.44 1.02 +++++++*+++ ++++++++ # peak 1153 # SUP 1.49 Upper QD1 ILE 101 - HA GLN 102 4.59 8 0.13 0.53 + + ++++ * + # peak 1262 # SUP 3.43 Upper HB3 LEU 74 - QD1 ILE 101 4.41 8 0.29 1.11 + ++ + * + ++ # peak 1273 # SUP 2.70 HG LEU 74 - QD1 ILE 101 # SUP 4.49 Upper HA ASN 89 - HD2 PRO 104 3.97 11 0.22 0.80 + ++ + + ++* +++ # peak 1321 # SUP 6.70 Upper HA ASN 89 - HD3 PRO 104 3.43 7 0.07 0.38 + + + + + +* # peak 1325 # SUP 5.23 Upper HB2 LEU 17 - HB3 GLU- 18 4.03 12 0.21 0.60 +++ + + + +++*++ # peak 1396 # SUP 4.02 HB2 LEU 17 - HB VAL 94 # SUP 1.38 Upper HN LEU 17 - HB ILE 19 5.14 15 0.28 0.68 +++ *+++++ +++ +++ # peak 1513 # SUP 1.31 HB ILE 19 - HN MET 97 # SUP 1.48 HB ILE 19 - HN PHE 21 # SUP 1.36 Upper HB ILE 19 - HE22 GLN 102 4.76 11 0.20 0.66 + ++ + + + ++ + *+ # peak 1514 # SUP 0.67 HB3 LEU 23 - HZ2 TRP 51 # SUP 0.75 HB ILE 19 - QE PHE 34 # SUP 0.43 Upper QD1 ILE 19 - HE2 LYS+ 20 5.23 7 0.10 0.53 ++ + + + * + # peak 1670 # SUP 2.23 HG12 ILE 19 - HE2 LYS+ 20 # SUP 2.75 HE2 LYS+ 20 - QG2 ILE 101 # SUP 0.41 Upper HA LEU 43 - HB ILE 68 5.50 6 0.12 0.69 + + +*++ # peak 1679 # SUP 2.62 HA LYS+ 44 - HB ILE 68 # SUP 3.95 Upper HE3 LYS+ 20 - HG LEU 74 4.30 8 0.12 0.51 ++*+ + + + + # peak 1698 # SUP 2.26 Upper HB ILE 29 - HB3 GLU- 50 4.75 9 0.14 0.44 + +++ + * + + + # peak 1723 # SUP 1.62 HB ILE 29 - HB ILE 48 # SUP 0.76 HB2 LEU 23 - HB3 GLU- 50 # SUP 0.02 Upper HB3 ASN 89 - HN VAL 105 5.14 8 0.24 0.72 + + ++ * + + + # peak 1767 # SUP 0.39 HB3 ASN 89 - HN VAL 94 # SUP 0.59 Upper HG2 GLU- 18 - HA ASN 89 5.14 8 0.11 0.52 *++ ++ +++ # peak 1818 # SUP 4.85 Upper HG3 GLU- 56 - HA1 GLY 58 3.96 15 0.27 0.80 +* ++ +++++ ++++++ # peak 1820 # SUP 2.98 Upper HB2 LYS+ 20 - HA2 GLY 30 5.13 8 0.13 0.50 + + * + + + ++ # peak 1829 # SUP 2.84 HB3 LYS+ 20 - HA2 GLY 30 # SUP 3.34 HB2 LYS+ 20 - HA PRO 31 # SUP 2.58 Upper HG3 GLU- 45 - QG2 VAL 62 4.73 10 0.22 1.02 +++ + + ++ *++ # peak 1847 # SUP 1.43 QG2 ILE 29 - HG2 GLU- 45 # SUP 1.18 QG2 ILE 29 - HG3 GLU- 45 # SUP 1.21 HG2 GLU- 45 - QG2 VAL 62 # SUP 1.76 Upper QD1 ILE 19 - HB3 LYS+ 20 4.76 6 0.08 0.40 + + ++ + * # peak 1849 # SUP 3.75 QD1 ILE 19 - HB2 LYS+ 20 # SUP 3.10 HG12 ILE 19 - HB3 LYS+ 20 # SUP 2.46 HG12 ILE 19 - HB2 LYS+ 20 # SUP 3.02 Upper HB3 PRO 31 - HA ILE 68 5.11 14 0.38 0.99 +++++++ ++ * ++++ # peak 1893 # SUP 1.99 Upper HA VAL 73 - HB3 MET 97 5.35 15 0.32 1.22 ++ + +*++ +++++ ++ + # peak 1912 # SUP 1.79 HB3 MET 97 - HA VAL 99 # SUP 1.12 Upper HB3 LYS+ 72 - HN VAL 94 4.58 19 0.73 2.11 +++++++++++++*++ +++ # peak 1924 # SUP 0.02 HN LEU 67 - HB3 LYS+ 72 # SUP 0.02 HN ALA 33 - HB3 LYS+ 72 # SUP 0.02 HB3 LYS+ 72 - HN VAL 105 # SUP 0.02 Upper HB3 LYS+ 72 - QG1 VAL 94 4.22 13 0.30 1.26 ++ + +* +++ ++ +++ # peak 1934 # SUP 3.43 HB3 LYS+ 72 - HG LEU 74 # SUP 2.42 Upper QD1 ILE 101 - HG2 GLN 102 4.95 8 0.12 0.52 ++ + + +* ++ # peak 1936 # SUP 1.97 Upper HA ASN 89 - HG3 GLN 102 5.10 12 0.19 1.05 +++ ++ + +++ ++* # peak 1940 # SUP 3.03 Upper HB VAL 87 - HB2 SER 88 4.68 8 0.23 0.98 +++ *+ ++ + # peak 2031 # SUP 2.31 HB VAL 87 - HA ASN 89 # SUP 2.30 Upper HA ASN 89 - HB2 PRO 104 5.34 6 0.08 0.39 + + * ++ + # peak 2033 # SUP 6.90 Upper HA ASN 89 - HB3 PRO 104 4.21 9 0.20 0.87 ++++ *+ + + + # peak 2066 # SUP 5.45 HA SER 88 - HB3 PRO 104 # SUP 1.01 Upper HB3 GLN 16 - HB3 GLU- 18 3.64 10 0.23 0.91 +++ + * +++ ++ # peak 2146 # SUP 0.66 HB3 GLU- 18 - HB3 GLN 102 # SUP 1.11 HB3 GLN 16 - HB VAL 94 # SUP 0.12 Upper HN ASN 89 - HB3 GLN 102 4.65 13 0.40 0.94 ++ + +*+ ++++ +++ # peak 2173 # SUP 0.75 Upper HB VAL 13 - HB2 HIS+ 14 2.40 20 0.68 0.83 ++++*+++++++++++++++ # peak 2222 # SUP 2.09 HB3 GLU- 107 - HB2 LYS+ 108 # SUP 3.14 Upper HD3 LYS+ 20 - HG LEU 74 4.76 10 0.23 0.81 + +++ ++* + + + # peak 2266 # SUP 2.57 HD3 LYS+ 20 - HG13 ILE 100 # SUP 1.21 Upper HB2 LEU 67 - HG12 ILE 68 5.04 11 0.19 0.76 ++++ ++ ++ ++ * # peak 2466 # SUP 3.11 HB2 LEU 67 - HG13 ILE 68 # SUP 3.11 HG13 ILE 68 - HB3 MET 97 # SUP 0.79 Upper HG13 ILE 68 - HG LEU 74 4.09 10 0.21 0.74 + + + + ++ + *++ # peak 2497 # SUP 1.59 HG12 ILE 68 - HG LEU 74 # SUP 2.20 QG2 THR 38 - QD1 LEU 67 # SUP 0.37 Upper QG2 VAL 94 - HB THR 96 4.38 18 0.69 1.37 +++ ++*+ +++++++++++ # peak 2501 # SUP 2.01 QD1 ILE 19 - HB THR 96 # SUP 1.06 HG12 ILE 19 - HB THR 96 # SUP 0.55 Upper HB THR 96 - HA MET 97 5.43 17 0.30 0.41 ++++++ + ++++++* +++ # peak 2508 # SUP 0.70 Upper HG3 ARG+ 84 - HA SER 85 5.05 10 0.23 0.90 +++++ + + ++* # peak 2535 # SUP 1.06 Upper HB3 GLU- 75 - HG12 ILE 101 4.76 6 0.14 0.97 +* ++ ++ # peak 2557 # SUP 2.45 Upper HG LEU 74 - HB3 GLU- 75 4.69 11 0.24 1.16 + + *+ ++ +++ + + # peak 2558 # SUP 5.62 HB3 PRO 31 - HG LEU 74 # SUP 0.96 HB3 GLU- 75 - QB ALA 103 # SUP 1.33 Upper HB3 LYS+ 72 - HG LEU 74 4.62 6 0.17 0.93 + ++ * + + # peak 2569 # SUP 2.42 HG LEU 90 - HB2 PRO 104 # SUP 0.75 HB VAL 73 - HG LEU 74 # SUP 3.36 Upper HG LEU 74 - QD1 ILE 101 4.80 10 0.35 1.23 + ++ + +* ++ ++ # peak 2585 # SUP 4.49 QD1 ILE 101 - QB ALA 103 # SUP 1.62 Upper HA LEU 43 - QD2 LEU 74 4.87 14 0.38 1.04 + + +++*+ ++ +++ ++ # peak 2672 # SUP 2.88 Upper QD2 LEU 74 - HB3 MET 97 3.76 14 0.40 1.40 ++*++++ +++ ++++ # peak 2676 # SUP 2.37 QD2 LEU 74 - HB ILE 100 # SUP 0.75 HB2 LEU 67 - QD2 LEU 74 # SUP 0.34 Upper HB2 GLN 16 - QD2 LEU 17 4.41 6 0.05 0.19 *+ ++ + + # peak 2702 # SUP 2.35 Upper QD1 ILE 19 - HG2 PRO 31 5.23 8 0.12 0.53 + ++ + ++ * + # peak 2706 # SUP 0.50 HG2 PRO 31 - HG LEU 67 # SUP 0.98 HG12 ILE 19 - HG2 PRO 31 # SUP 0.54 Upper QG1 VAL 99 - QD1 ILE 101 4.15 14 0.41 1.00 ++*+++ + +++ ++++ # peak 3024 # SUP 0.72 Upper HA PHE 21 - QG2 ILE 29 5.14 8 0.15 0.71 + +++ *++ + # peak 3121 # SUP 1.95 HA PHE 21 - HG12 ILE 29 # SUP 0.86 HA PHE 21 - HG LEU 74 # SUP 1.32 Upper HA LEU 67 - HB ILE 68 5.28 7 0.15 0.57 + ++ +* + + # peak 3173 # SUP 3.72 HA LEU 67 - HG LEU 74 # SUP 0.88 Upper HB3 GLU- 75 - QG2 ILE 101 4.15 14 0.19 0.60 +++++ ++ +++ *+++ # peak 3304 # SUP 5.94 Upper HD3 LYS+ 20 - HB2 ASP- 28 5.50 7 0.14 0.71 * + + ++ + + # peak 3327 # SUP 2.87 HB2 LYS+ 20 - HB2 ASP- 28 # SUP 2.01 HB3 LYS+ 20 - HB2 ASP- 28 # SUP 2.89 Upper HG2 LYS+ 20 - HB2 ASP- 28 5.50 7 0.10 0.46 + + + + + * + # peak 3328 # SUP 2.70 Upper HD3 LYS+ 20 - HB3 ASP- 28 5.50 6 0.13 0.87 + + *+ + + # peak 3329 # SUP 2.80 HB2 LYS+ 20 - HB3 ASP- 28 # SUP 1.99 HB3 LYS+ 20 - HB3 ASP- 28 # SUP 2.92 Upper HB2 LEU 67 - HB ILE 68 5.50 12 0.22 0.56 ++++++ + *+ + ++ # peak 3333 # SUP 0.02 HB3 LYS+ 32 - HB ILE 68 # SUP 0.02 HD3 LYS+ 32 - HB ILE 68 # SUP 0.02 HB ILE 19 - HB ILE 68 # SUP 0.02 HB ILE 68 - HB ILE 100 # SUP 0.02 HG3 LYS+ 60 - HB ILE 68 # SUP 0.02 Upper QD1 LEU 23 - HA1 GLY 58 4.83 12 0.17 0.54 + * + +++++++ ++ # peak 3374 # SUP 1.05 Upper HG LEU 17 - QD2 LEU 90 3.76 8 0.09 0.45 ++ + + +* + + # peak 3388 # SUP 2.81 HB3 LEU 17 - QD2 LEU 90 # SUP 0.99 Upper QD2 LEU 23 - HA1 GLY 58 5.50 6 0.09 0.38 *++ + + + # peak 3394 # SUP 1.07 Upper HG3 PRO 31 - HA ILE 68 5.50 8 0.18 0.60 + + + * ++ ++ # peak 3433 # SUP 1.50 Upper HA ILE 68 - QD2 LEU 74 5.39 9 0.18 0.65 * ++++ ++ ++ # peak 3437 # SUP 0.02 Upper HG13 ILE 19 - HA ASN 89 5.50 11 0.23 0.86 +++ + *++++ + + # peak 3475 # SUP 2.10 HG13 ILE 19 - HA VAL 73 # SUP 0.28 Upper HB2 GLU- 18 - HA ASN 89 5.50 8 0.20 0.93 ++ + + +*+ + # peak 3517 # SUP 5.47 Upper HA ILE 48 - HB2 GLU- 50 5.50 8 0.09 0.31 + ++ ++++ * # peak 3562 # SUP 2.15 HA LYS+ 44 - HB2 GLU- 50 # SUP 1.38 Upper HB2 LYS+ 20 - HG3 PRO 31 5.50 14 0.23 0.60 ++* +++++ + +++++ # peak 3637 # SUP 1.78 HB3 LYS+ 20 - HG3 PRO 31 # SUP 2.46 HB2 LYS+ 20 - HB ILE 29 # SUP 2.92 HB3 LYS+ 20 - HB ILE 29 # SUP 2.75 Upper HA LYS+ 44 - HG3 GLU- 45 5.47 7 0.12 0.71 + + + ++* + # peak 3645 # SUP 4.27 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.40 Upper HD3 PRO 31 - HA LEU 43 4.46 12 0.23 0.87 * + ++ +++++ ++ + # peak 3772 # SUP 1.75 HD3 PRO 31 - HA LYS+ 44 # SUP 0.76 Upper QD1 ILE 68 - HG LEU 74 3.86 13 0.18 0.54 +++ +++++ *+ ++ + # peak 3796 # SUP 4.27 Upper HB2 LEU 67 - QD1 ILE 68 3.92 11 0.43 1.53 ++ + + +++* ++ + # peak 3797 # SUP 4.18 QD1 ILE 68 - HB3 MET 97 # SUP 2.26 Upper HD3 PRO 31 - QD1 LEU 43 5.50 7 0.10 0.52 * ++ + ++ + # peak 3830 # SUP 1.86 Upper QG2 THR 38 - QD1 LEU 43 4.62 6 0.10 0.45 + * + +++ # peak 3845 # SUP 0.98 Upper HB3 LYS+ 72 - QG2 VAL 94 4.10 7 0.14 0.72 + + ++ + + * # peak 3852 # SUP 4.88 QG2 VAL 94 - HB2 PRO 104 # SUP 2.21 Upper HG13 ILE 19 - QG2 VAL 94 4.28 11 0.36 1.09 +++++ ++ ++ + * # peak 3853 # SUP 1.43 HG LEU 74 - QG2 VAL 94 # SUP 1.50 HB2 LEU 17 - QG2 VAL 94 # SUP 1.72 QB ALA 91 - QG2 VAL 94 # SUP 0.99 Upper QG2 VAL 94 - HG3 PRO 104 4.71 6 0.14 0.79 + + ++ *+ # peak 3854 # SUP 1.15 HB2 GLU- 18 - QG2 VAL 94 # SUP 2.65 Upper HN LYS+ 66 - HB2 LEU 67 4.54 12 0.31 0.97 ++ + + +++ ++++ * # peak 25 # SUP 1.69 Upper HN LEU 74 - QG2 VAL 94 4.10 7 0.19 0.96 ++ +++ +* # peak 32 # SUP 1.43 HN LEU 74 - QG2 ILE 101 # SUP 2.09 QD1 ILE 68 - HN LEU 74 # SUP 2.24 Upper HA ASN 89 - HN GLN 102 4.86 18 0.64 1.43 +++++ +++++++++++ +* # peak 45 # SUP 3.54 HA GLU- 18 - HN GLN 102 # SUP 0.51 HA VAL 73 - HN GLN 102 # SUP 0.52 Upper HA ASN 89 - HN ALA 103 4.49 9 0.16 0.56 ++ + *+ ++ + + # peak 46 # SUP 4.50 HN ALA 103 - HA PRO 104 # SUP 1.49 Upper HG LEU 74 - HN ILE 101 4.75 6 0.13 0.64 * + + ++ + # peak 54 # SUP 4.58 HB3 LEU 74 - HN ILE 101 # SUP 2.87 Upper HA VAL 73 - HN THR 95 4.71 12 0.36 1.00 + + ++ ++++ *+++ # peak 97 # SUP 3.68 HA ASN 89 - HN THR 95 # SUP 2.38 HA SER 88 - HN THR 95 # SUP 0.46 Upper HB3 LYS+ 72 - HN THR 95 5.06 7 0.21 1.02 * + + + +++ # peak 98 # SUP 3.67 HB VAL 73 - HN THR 95 # SUP 2.33 HN THR 95 - HB2 PRO 104 # SUP 1.01 HD3 LYS+ 72 - HN THR 95 # SUP 1.87 Upper HN ARG+ 22 - HG12 ILE 29 4.77 8 0.20 0.95 + + ++ *++ + # peak 135 # SUP 2.80 HN ARG+ 22 - QG2 ILE 29 # SUP 3.39 Upper HN LEU 17 - HA ASN 89 4.23 16 0.33 0.81 ++++ + *++++ +++ +++ # peak 161 # SUP 5.87 HA ASN 15 - HN LEU 17 # SUP 2.97 Upper HN LEU 17 - HA ASN 89 4.54 14 0.39 1.61 +++ *+ ++++++ +++ # peak 163 # SUP 5.87 HN LEU 17 - HA GLN 102 # SUP 0.38 Upper HN LEU 17 - HB2 GLU- 18 5.39 12 0.22 1.17 ++++ *++ + + ++ + # peak 168 # SUP 3.48 Upper HN TRP 51 - HD2 PRO 52 3.81 7 0.12 0.53 ++ ++ + + * # peak 170 # SUP 2.61 HA ILE 48 - HN TRP 51 # SUP 0.96 Upper HB2 GLN 16 - HN GLU- 18 4.56 15 0.31 0.79 +++ + * ++++++ ++++ # peak 200 # SUP 3.37 HN GLU- 18 - HB VAL 94 # SUP 1.26 Upper HN VAL 73 - HB2 GLU- 75 3.75 16 0.59 1.61 +++++++++ +++ +*+ + # peak 218 # SUP 0.86 HG3 PRO 31 - HN VAL 73 # SUP 0.02 HN VAL 73 - HG3 PRO 104 # SUP 0.46 Upper HN ALA 42 - HG LEU 43 3.58 19 0.23 0.44 ++ +++++++++*+++++++ # peak 233 # SUP 0.81 Upper HN GLU- 18 - HA ASN 89 4.86 6 0.10 0.54 *+ +++ + # peak 246 # SUP 6.95 HA GLN 16 - HN GLU- 18 # SUP 3.12 Upper HA ASN 89 - HN ALA 93 5.00 8 0.20 0.81 + + + + + ++* # peak 296 # SUP 2.20 HA ALA 11 - HN ALA 93 # SUP 0.75 Upper HN LYS+ 78 - HG3 LYS+ 78 4.43 8 0.08 0.36 + + ++ + +* + # peak 301 # SUP 4.17 Upper HN PHE 21 - HA2 GLY 30 4.17 7 0.08 0.44 * + ++ + + + # peak 312 # SUP 1.78 Upper HG LEU 74 - HN GLU- 75 4.66 6 0.08 0.54 + ++ * + + # peak 392 # SUP 5.89 Upper HA VAL 73 - HN GLU- 75 4.38 10 0.27 1.17 + + + *+ ++ + ++ # peak 407 # SUP 4.22 Upper HB3 ARG+ 53 - HN LYS+ 55 3.96 20 0.42 0.63 +++++*++++++++++++++ # peak 413 # SUP 1.93 Upper HG3 GLU- 54 - HN LYS+ 55 4.82 14 0.12 0.25 + ++++ ++++ ++ +*+ # peak 418 # SUP 3.72 Upper HN LYS+ 72 - HN THR 95 4.46 9 0.22 0.80 + *+ ++ + + ++ # peak 447 # SUP 2.32 HN SER 69 - HN LYS+ 72 # SUP 0.24 Upper HB3 LEU 17 - HN LEU 90 3.66 9 0.19 0.87 + +*+ +++++ # peak 491 # SUP 0.82 Upper HD3 LYS+ 72 - HN VAL 94 3.98 14 0.41 1.32 ++++++++ +++ + *+ # peak 510 # SUP 1.34 HB VAL 73 - HN VAL 94 # SUP 2.36 HB3 GLU- 18 - HN VAL 94 # SUP 1.18 Upper HN HIS+ 14 - HA GLN 16 4.91 11 0.16 0.94 ++ + +++++ ++* # peak 643 # SUP 0.83 Upper HN VAL 80 - HA ALA 103 4.11 10 0.16 0.45 * + + ++ + ++++ # peak 660 # SUP 0.75 Upper HN LYS+ 81 - HG3 ARG+ 84 3.72 18 0.37 0.86 ++++++ +++++++* ++++ # peak 718 # SUP 2.55 Upper HN LYS+ 81 - HA ALA 103 4.56 10 0.15 0.69 + + +++ + +++* # peak 721 # SUP 2.00 Upper HN GLU- 50 - HG3 GLU- 50 4.01 12 0.14 0.39 * ++ ++ +++ + + ++ # peak 726 # SUP 4.15 Upper HN GLU- 64 - HN VAL 65 4.04 8 0.10 0.38 + + * + + ++ + # peak 744 # SUP 4.25 Upper HN GLU- 45 - QG2 VAL 62 4.19 20 0.50 1.22 +*++++++++++++++++++ # peak 750 # SUP 1.62 QG2 ILE 29 - HN GLU- 45 # SUP 1.07 HG12 ILE 29 - HN GLU- 45 # SUP 0.71 HN GLU- 45 - HG12 ILE 68 # SUP 0.62 Upper HG LEU 43 - HN GLU- 45 4.68 18 0.42 0.80 +++*+ ++++++++++++ + # peak 752 # SUP 2.14 Upper HN SER 88 - HA ASN 89 5.10 12 0.28 0.75 ++++ +++ + +*+ + # peak 770 # SUP 4.07 Upper HN THR 39 - HG LEU 43 4.33 17 0.38 1.15 ++ ++++++ ++++* ++++ # peak 807 # SUP 0.74 Upper HA2 GLY 26 - HN ASP- 28 3.66 12 0.14 0.56 + + +++++ *+ +++ # peak 824 # SUP 1.57 HA1 GLY 26 - HN ASP- 28 # SUP 2.26 Upper HN THR 38 - QG1 VAL 40 4.76 14 0.22 0.60 +++ + *++++++ +++ # peak 864 # SUP 1.42 HN THR 38 - QD1 LEU 67 # SUP 0.37 Upper HN VAL 87 - HB2 SER 88 4.13 11 0.23 0.67 ++ ++ ++ ++ + + * # peak 871 # SUP 3.31 HN VAL 87 - HA ASN 89 # SUP 3.60 Upper HN GLU- 64 - HA VAL 65 4.74 7 0.08 0.25 ++ ++ +*+ # peak 892 # SUP 2.31 Upper HN ASP- 82 - HG3 ARG+ 84 4.26 13 0.17 0.39 ++ + +*++ + +++++ # peak 907 # SUP 3.81 HG3 LYS+ 78 - HN ASP- 82 # SUP 2.94 Upper HN SER 41 - HA ALA 42 4.61 19 0.28 0.40 ++++++++++*+++++ +++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.67 15 0.26 0.53 * +++ ++ ++++ +++++ # peak 942 # SUP 3.45 Upper HB3 LYS+ 55 - HN ASN 57 4.67 6 0.07 0.43 + ++ + * + # peak 945 # SUP 1.05 Upper HN ILE 48 - HB3 LEU 67 4.20 11 0.22 1.56 * ++ ++ +++ +++ # peak 950 # SUP 1.50 HZ2 TRP 51 - HG3 LYS+ 55 # SUP 0.75 Upper HD22 ASN 57 - HA1 GLY 58 4.47 6 0.08 0.33 + + + + + * # peak 964 # SUP 2.42 Upper HN SER 77 - HB3 LYS+ 78 5.30 7 0.08 0.35 + + *+ + + + # peak 1003 # SUP 2.91 Upper HA ASN 89 - HN GLY 92 3.71 15 0.37 1.42 +++ + ++ + ++++*+++ # peak 1017 # SUP 2.13 HA ALA 11 - HN GLY 92 # SUP 0.95 Upper HN LYS+ 60 - HN THR 61 3.78 8 0.14 0.62 + +++ + ++* # peak 1036 # SUP 3.91 Upper QD1 ILE 48 - HN THR 61 4.84 9 0.15 0.56 ++ +* + + ++ + # peak 1044 # SUP 2.47 HG13 ILE 48 - HN THR 61 # SUP 0.75 HG12 ILE 48 - HN THR 61 # SUP 1.00 Upper HB ILE 48 - HN GLY 58 5.13 10 0.13 0.40 +++ + + ++*++ # peak 1065 # SUP 0.61 Upper HN GLY 71 - QG2 VAL 94 4.23 12 0.35 1.13 +*+ ++ ++ + ++++ # peak 1074 # SUP 1.72 QD1 ILE 19 - HN GLY 71 # SUP 0.99 HG12 ILE 19 - HN GLY 71 # SUP 0.40 Upper HN ARG+ 53 - HB3 GLU- 54 4.02 20 0.53 0.78 ++++++*+++++++++++++ # peak 1099 # SUP 2.36 Upper HN ARG+ 53 - HA LYS+ 55 5.29 7 0.22 0.89 ++ ++ + + * # peak 1101 # SUP 0.67 Upper HD3 PRO 31 - HN LYS+ 32 5.13 9 0.12 0.28 +*+ +++ + + + # peak 1102 # SUP 2.91 HA1 GLY 30 - HN LYS+ 32 # SUP 2.81 Upper HN PHE 21 - HB ILE 29 5.02 6 0.40 1.76 + + *+ + + # peak 1144 # SUP 4.65 Angle PSI LEU 17 116.00 146.00 10 6.17 21.14 ++ ++ ++ + +*+ Angle PHI ILE 19 239.00 273.00 6 3.13 12.69 + + ++ + * Angle PSI ILE 19 124.00 144.00 7 4.16 17.93 +++ ++ * + Angle PHI LYS+ 20 204.00 242.00 7 4.72 19.12 + + ++ ++* Angle PHI VAL 40 282.00 302.00 9 5.60 13.92 + + ++ ++ ++ * Angle PSI VAL 40 319.00 339.00 6 3.20 12.74 + * + ++ + Angle PHI SER 41 281.00 301.00 15 8.61 20.72 ++++ +++ + +++ +* ++ Angle PHI ALA 42 282.00 302.00 9 5.96 12.14 + ++ +++* ++ Angle PSI ALA 42 314.00 334.00 12 6.23 15.30 + +++ ++ + ++ +*+ Angle PSI LEU 43 314.00 338.00 14 8.78 23.77 + +* + +++++++ ++ + Angle PHI LYS+ 44 263.00 301.00 14 8.91 19.87 + + +++++ + +++++ * Angle PHI GLU- 45 283.00 303.00 6 4.35 12.86 + + +* + + Angle PSI THR 46 307.00 333.00 8 4.65 12.61 ++ + +*+ + + Angle PHI VAL 47 286.00 306.00 12 9.15 20.88 ++ +*++ ++ +++ + Angle PSI TRP 51 110.00 138.00 20 11.21 15.95 ++++++++++++++++++*+ Angle PHI ARG+ 53 285.00 305.00 12 5.85 14.44 +++ +++ * + + + + + Angle PSI ARG+ 53 314.00 334.00 11 4.85 9.31 + +++++++ * ++ Angle PHI GLU- 54 256.00 286.00 8 5.69 23.77 +*+ + ++++ Angle PHI LYS+ 66 235.00 281.00 6 4.42 17.95 +++ * + + Angle PSI LYS+ 66 118.00 152.00 13 7.89 17.28 ++ +++ ++ ++*++ + Angle PHI LEU 67 223.00 259.00 16 11.45 25.30 *++ +++ +++++++ +++ Angle PSI LEU 67 135.00 155.00 18 16.80 29.00 +++++++++* ++++++++ Angle PHI ILE 68 227.00 253.00 18 16.30 29.85 +++++++*++ ++++++++ Angle PSI ILE 68 110.00 146.00 11 7.76 19.31 + + ++ ++ + +++ * Angle PHI SER 69 218.00 274.00 15 9.06 16.44 ++ + ++++*++ ++++ + Angle PSI SER 69 110.00 134.00 6 2.95 12.32 +++ *+ + Angle PHI LYS+ 72 235.00 261.00 6 3.68 10.56 + + + * ++ Angle PSI LYS+ 72 116.00 150.00 10 8.96 22.08 +++++ + + + *+ Angle PHI VAL 73 244.00 278.00 12 12.01 36.89 +++* + ++ +++++ Angle PSI VAL 73 107.00 137.00 6 4.80 23.08 + + + ++ * Angle PHI LYS+ 81 287.00 307.00 13 6.43 12.58 +*+++ + +++ +++ + Angle PSI ARG+ 84 118.00 162.00 7 4.30 16.08 + + + * + + + Angle PHI SER 85 256.00 276.00 6 4.03 14.02 + + * + + + Angle PSI SER 85 113.00 153.00 6 3.62 15.10 *+ + + + + Angle PHI LEU 90 254.00 298.00 11 7.22 19.74 +++ ++ + ++++* Angle PSI LEU 90 119.00 151.00 10 6.65 19.23 +* +++ +++ ++ Angle PSI GLY 92 349.00 11.00 6 3.48 14.88 + + * + + + Angle PSI ALA 93 109.00 151.00 11 9.22 34.04 + +++ + + ++ +* + Angle PHI VAL 94 245.00 279.00 6 6.37 22.85 ++* + + + Angle PSI VAL 94 119.00 147.00 12 8.61 20.65 + +*+++ ++ ++++ Angle PHI THR 95 219.00 273.00 7 4.98 25.97 + + ++*++ Angle PHI THR 96 246.00 294.00 11 7.32 33.93 + + + *++ + ++ ++ Angle PSI THR 96 116.00 146.00 19 15.16 30.40 +++++++++++++++*++ + Angle PHI MET 97 248.00 292.00 19 19.47 32.64 ++++++++ ++++++*++++ Angle PSI MET 97 120.00 166.00 19 18.06 40.01 +++++++++++++*+ ++++ Angle PHI HIS+ 98 248.00 288.00 16 14.75 30.65 +++++++++ +++*+ ++ Angle PSI HIS+ 98 121.00 149.00 20 32.46 52.60 +++++++++++++++++++* Angle PHI VAL 99 242.00 268.00 20 29.93 42.45 +++++++++*++++++++++ Angle PSI VAL 99 121.00 143.00 15 11.32 33.14 ++ + +++ +*+++++ ++ Angle PHI ILE 100 227.00 273.00 11 7.78 29.69 ++ *+ + +++ +++ Angle PSI ILE 100 113.00 143.00 18 13.36 30.41 +++++ +++* +++++++++ Angle PHI ILE 101 252.00 274.00 8 8.40 32.92 + + *++ + + + Angle PSI ILE 101 107.00 131.00 9 4.54 17.17 + + + +++ +* + Angle PHI GLN 102 231.00 287.00 8 4.69 14.06 + + + +++ *+ Angle PSI GLN 102 122.00 152.00 10 8.49 34.68 + ++ ++ ++*++ 155 violated distance constraints. 55 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 5.52 +/- 1.22 A (3.82..9.09 A) Average heavy atom RMSD to mean : 6.06 +/- 1.17 A (4.51..9.55 A)