Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 29.36 99 32.8 0.95 19 24.3 0.55 35 480.2 32.36 2 30.38 90 30.9 1.13 26 22.5 0.41 37 575.5 34.25 3 34.95 106 35.6 1.26 19 28.3 0.51 34 541.0 30.54 4 37.59 104 39.5 1.12 33 31.5 0.49 32 506.4 24.16 5 39.26 89 33.2 1.64 23 25.9 0.48 32 578.7 34.30 6 41.63 111 42.4 1.52 32 30.9 0.54 37 494.9 41.39 7 42.45 98 37.3 1.38 43 38.3 0.50 41 561.2 34.68 8 47.01 103 41.1 1.09 36 35.0 0.41 42 657.3 39.59 9 48.30 105 40.8 1.30 40 35.5 0.63 42 601.3 31.22 10 49.66 109 44.5 1.23 36 30.8 0.53 29 534.1 59.75 11 51.11 108 42.1 1.70 46 36.6 0.53 47 688.4 35.91 12 51.29 105 42.8 1.70 38 35.1 0.58 44 652.5 41.82 13 52.20 122 43.7 1.39 28 29.7 0.60 33 630.2 49.72 14 54.01 120 48.0 1.76 49 41.7 0.78 47 637.5 23.83 15 55.21 104 38.0 1.58 46 42.9 0.56 47 770.0 42.00 16 55.88 98 40.9 1.52 39 33.2 0.50 47 769.4 44.59 17 55.98 114 45.2 2.10 43 42.8 0.63 43 607.9 37.83 18 56.69 106 44.5 1.74 44 38.9 0.55 43 652.7 37.48 19 57.03 114 47.9 1.70 48 43.7 0.60 48 672.6 29.54 20 57.20 110 43.4 1.57 28 32.5 0.45 40 751.1 47.68 Ave 47.36 106 40.7 1.47 36 34.0 0.54 40 618.1 37.63 +/- 8.87 8 4.7 0.28 9 6.1 0.08 6 84.5 8.46 Min 29.36 89 30.9 0.95 19 22.5 0.41 29 480.2 23.83 Max 57.20 122 48.0 2.10 49 43.7 0.78 48 770.0 59.75 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 HZ PHE 21 - QD1 LEU 43 4.99 6 0.09 0.45 + + ++ +* # peak 169 # SUP 2.07 QD PHE 21 - QD1 LEU 43 # SUP 2.90 Upper HA VAL 73 - HG2 GLN 102 4.29 19 0.54 1.25 +++++++*+++++++++++ # peak 301 # SUP 0.74 HA VAL 73 - HB3 GLU- 75 # SUP 1.92 Upper HA ASN 89 - QG2 VAL 105 4.86 18 0.30 0.77 ++++++*++++++ +++++ # peak 372 # SUP 4.76 QG2 VAL 87 - HA ASN 89 # SUP 6.30 Upper HG3 PRO 86 - HB2 SER 88 4.69 10 0.14 0.52 + + + +*++++ + # peak 390 # SUP 2.53 Upper QD1 ILE 68 - HA VAL 73 4.24 15 0.42 1.04 +++++ ++ ++++*+ + + # peak 425 # SUP 0.02 HA VAL 73 - HG LEU 74 # SUP 0.02 QG2 ILE 101 - HA LYS+ 110 # SUP 0.02 HA VAL 73 - QG2 ILE 101 # SUP 0.02 Upper HA VAL 73 - HA VAL 94 3.89 10 0.22 0.67 +++ + +* ++ ++ # peak 526 # SUP 3.33 Upper HA ASN 89 - QB ALA 103 3.81 16 0.42 1.14 ++ + +++++++ +++++* # peak 719 # SUP 6.43 Upper HA SER 88 - HA ASN 89 4.95 6 0.07 0.32 + ++ * + + # peak 756 # SUP 4.22 Upper HB3 MET 97 - QG2 ILE 100 3.99 11 0.28 1.18 ++ ++ ++ + +++* # peak 781 # SUP 0.38 HB VAL 99 - QG2 ILE 100 # SUP 0.94 HB3 ARG+ 22 - QG2 ILE 100 # SUP 0.02 Upper HB3 ASP- 28 - QG2 ILE 29 5.02 7 0.09 0.37 + +++ +* + # peak 865 # SUP 3.61 HB3 ASP- 28 - HG12 ILE 29 # SUP 4.86 Upper QG2 ILE 29 - HB ILE 48 5.00 12 0.17 0.42 +++++++ +* ++ + # peak 905 # SUP 2.31 HG12 ILE 29 - HB ILE 48 # SUP 3.22 Upper HA LEU 43 - HB ILE 68 5.32 10 0.16 0.47 + ++ ++ ++ * ++ # peak 941 # SUP 2.64 Upper HA2 GLY 26 - QG2 ILE 48 4.72 8 0.15 0.55 + + + +++ * + # peak 952 # SUP 0.75 HA1 GLY 26 - QG2 ILE 48 # SUP 1.70 Upper HA GLU- 56 - HA1 GLY 58 5.37 11 0.20 0.55 + + + ++ + ++ *+ + # peak 972 # SUP 3.30 Upper QD1 ILE 29 - HE3 TRP 51 5.28 8 0.13 0.51 + ++ + + + *+ # peak 977 # SUP 1.59 Upper HA LEU 23 - QD1 ILE 29 5.14 7 0.09 0.37 +++ + + + * # peak 988 # SUP 1.08 Upper HA SER 85 - HB2 PRO 86 4.14 14 0.23 0.38 +++++ ++ + ++ *+++ # peak 991 # SUP 3.76 HA SER 85 - HB3 PRO 86 # SUP 4.27 HA GLU- 56 - HA1 GLY 58 # SUP 3.30 Upper HA LYS+ 44 - HB ILE 68 5.26 7 0.08 0.32 ++*+ + + + # peak 1094 # SUP 4.04 HA LYS+ 44 - HB3 LYS+ 66 # SUP 0.12 Upper HA GLU- 18 - HG LEU 74 4.68 13 0.46 1.10 ++ + ++++* + + ++ + # peak 1096 # SUP 3.28 HA GLU- 18 - QD1 ILE 68 # SUP 0.21 HA GLU- 18 - QG2 ILE 101 # SUP 0.62 Upper HB2 PRO 59 - HA LYS+ 60 4.17 6 0.10 0.43 + ++ + * + # peak 1101 # SUP 2.67 HB3 PRO 59 - HA LYS+ 60 # SUP 2.46 HA LYS+ 60 - HB2 LYS+ 66 # SUP 1.95 Upper QD1 ILE 19 - HB3 MET 97 3.77 10 0.17 0.68 +++ + + +++ * + # peak 1114 # SUP 1.67 QD1 ILE 19 - HB VAL 99 # SUP 0.99 Upper QD1 ILE 48 - HN THR 61 5.16 6 0.06 0.31 + +* + ++ # peak 1129 # SUP 1.94 Upper QD1 ILE 101 - HA GLN 102 4.65 14 0.30 0.78 ++ * ++++++ + ++++ # peak 1262 # SUP 3.97 Upper HD3 PRO 86 - HA ASN 89 4.07 6 0.07 0.29 + +++ + * # peak 1283 # SUP 3.22 HD2 PRO 86 - HA ASN 89 # SUP 2.84 Upper HD3 PRO 86 - HA ASN 89 4.02 15 0.22 0.49 ++ ++++ ++ ++++++* # peak 1287 # SUP 3.22 Upper HB3 LEU 67 - HB ILE 68 4.73 18 0.29 0.52 + +++++++++ +++*++++ # peak 1365 # SUP 3.90 Upper HA2 GLY 26 - HA ILE 48 4.25 11 0.15 0.62 +*+ ++ +++ + + + # peak 1389 # SUP 2.00 HA1 GLY 26 - HA ILE 48 # SUP 2.73 Upper HB2 LEU 17 - HB3 GLU- 18 4.08 17 0.48 1.07 ++++ ++++++*+ +++++ # peak 1396 # SUP 4.04 HB2 LEU 17 - HB2 ARG+ 84 # SUP 0.35 Upper QD1 LEU 17 - HD3 ARG+ 84 5.33 7 0.13 0.63 + + +* ++ + # peak 1419 # SUP 1.61 Upper HG3 LYS+ 44 - HA1 GLY 58 5.32 12 0.23 0.60 +++++ + +*++ ++ # peak 1443 # SUP 0.68 HA1 GLY 58 - HG3 LYS+ 66 # SUP 0.28 Upper HB3 LYS+ 44 - HA2 GLY 58 5.15 16 0.33 1.00 ++++++ + + +++++*++ # peak 1470 # SUP 0.68 HB3 LYS+ 44 - HA1 GLY 58 # SUP 0.75 Upper HN LEU 17 - HB ILE 19 5.20 7 0.12 0.63 + ++ + *+ + # peak 1513 # SUP 1.41 HB ILE 19 - HN PHE 21 # SUP 1.72 HB ILE 19 - HN MET 97 # SUP 0.45 HN ARG+ 22 - HB3 LEU 23 # SUP 0.70 Upper HB ILE 29 - HB ILE 48 4.81 12 0.23 0.78 + ++++ *+ + ++ ++ # peak 1723 # SUP 2.22 HB2 LEU 23 - HB ILE 48 # SUP 0.02 Upper HG LEU 74 - HB ILE 100 5.50 7 0.14 0.70 + + *+++ + # peak 1748 # SUP 5.94 Upper HG2 GLU- 18 - HA ASN 89 5.20 14 0.19 0.58 ++*++++ + + + + +++ # peak 1818 # SUP 5.24 Upper HA ILE 48 - HG3 GLU- 56 5.25 13 0.31 0.75 + ++++++*+ ++ ++ # peak 1819 # SUP 2.13 HA LYS+ 44 - HG3 GLU- 56 # SUP 0.42 Upper HG3 GLU- 56 - HA1 GLY 58 4.00 10 0.12 0.41 + + +++ ++ + * + # peak 1820 # SUP 4.56 HG3 GLU- 45 - HG3 GLU- 56 # SUP 0.51 Upper HG3 GLU- 45 - HG3 GLU- 56 3.79 15 0.35 1.10 +*+++++ ++++ ++++ # peak 1838 # SUP 0.51 HG2 GLU- 45 - HG3 GLU- 56 # SUP 0.75 HB3 LEU 43 - HG3 GLU- 45 # SUP 0.51 HG3 GLU- 45 - HA1 GLY 58 # SUP 0.52 HB3 LEU 43 - HG2 GLU- 45 # SUP 0.90 Upper HG3 GLU- 45 - QG2 VAL 62 4.79 7 0.16 1.06 *+ + + ++ + # peak 1847 # SUP 1.18 QG2 ILE 29 - HG3 GLU- 45 # SUP 1.05 HG2 GLU- 45 - QG2 VAL 62 # SUP 1.58 QG2 ILE 29 - HG2 GLU- 45 # SUP 0.89 HG3 GLU- 45 - HG12 ILE 68 # SUP 0.62 Upper HN LYS+ 60 - HB2 LYS+ 66 5.11 8 0.13 0.54 + +* ++ ++ + # peak 1911 # SUP 1.43 Upper QG2 THR 61 - HB2 LYS+ 66 4.83 6 0.08 0.32 + ++ + +* # peak 1919 # SUP 1.68 HB3 LYS+ 72 - QG2 THR 96 # SUP 0.22 HB3 LYS+ 72 - HG LEU 74 # SUP 1.08 HB3 LYS+ 72 - QG2 THR 95 # SUP 2.05 Upper HB3 LYS+ 72 - HN VAL 94 4.63 9 0.25 0.89 ++ ++ + + + + * # peak 1924 # SUP 3.66 Upper HA ASN 89 - HG2 GLN 102 5.34 6 0.11 0.43 + ++ + +* # peak 1927 # SUP 2.88 Upper HG LEU 74 - HG2 GLN 102 4.33 10 0.16 0.57 + + +++ * ++++ # peak 1933 # SUP 4.31 Upper HB3 LYS+ 72 - HG LEU 74 4.28 8 0.41 1.26 ++*+ + + + + # peak 1934 # SUP 1.08 HB3 LYS+ 72 - QG1 VAL 94 # SUP 0.02 HB3 LYS+ 72 - QB ALA 93 # SUP 0.02 Upper HA ASN 89 - HG3 GLN 102 5.16 6 0.14 0.75 + +++ + * # peak 1940 # SUP 3.90 Upper HG2 PRO 112 - HB2 LYS+ 113 3.71 7 0.08 0.22 + * ++++ + # peak 1949 # SUP 1.93 Upper HB VAL 87 - HB2 SER 88 4.74 8 0.12 0.45 + + +* ++ + + # peak 2031 # SUP 2.77 HB VAL 87 - HA ASN 89 # SUP 3.47 Upper HA ASN 89 - HB2 PRO 104 5.40 14 0.28 0.80 + +++++ +++ ++ ++* # peak 2033 # SUP 6.46 Upper HA ASN 89 - HB3 PRO 104 4.26 17 0.42 0.90 +++++ +++*++++ ++++ # peak 2066 # SUP 7.09 HA SER 88 - HB3 PRO 104 # SUP 2.72 Upper HN ASN 89 - HB3 GLN 102 4.70 7 0.13 0.51 + + *++ ++ # peak 2173 # SUP 1.19 Upper HB3 GLU- 107 - HB2 LYS+ 108 2.40 10 0.31 0.65 +*+ ++ +++ + + # peak 2222 # SUP 1.97 HB3 GLU- 107 - HB3 GLU- 109 # SUP 0.49 Upper HG2 GLU- 45 - HB2 GLU- 50 5.08 16 0.40 0.91 +++ +++++ * ++++ +++ # peak 2315 # SUP 1.39 HG3 GLU- 45 - HB2 GLU- 50 # SUP 1.21 Upper HG12 ILE 19 - HB VAL 99 4.40 14 0.35 1.32 + + +++++++ *+++ + # peak 2495 # SUP 0.72 HG12 ILE 19 - HB3 MET 97 # SUP 1.19 Upper HG13 ILE 19 - HG13 ILE 68 3.84 11 0.19 0.76 + + +* ++ +++ ++ # peak 2498 # SUP 1.50 Upper HG3 ARG+ 84 - HA SER 85 5.11 19 0.33 1.09 +++++++++ ++*+++++++ # peak 2535 # SUP 1.06 HG3 ARG+ 84 - HA ASN 89 # SUP 1.58 Upper HA ASN 89 - HG LEU 90 5.36 6 0.10 0.83 * + ++ ++ # peak 2540 # SUP 3.39 Upper HG LEU 74 - HB VAL 99 3.69 13 0.29 0.85 ++++++ +++ ++*+ # peak 2571 # SUP 5.01 HG LEU 74 - HB3 MET 97 # SUP 3.45 Upper HG LEU 74 - HB ILE 100 4.42 13 0.28 0.93 +++ + +*++ ++ ++ + # peak 2572 # SUP 5.94 HG LEU 74 - HG12 ILE 101 # SUP 5.67 Upper HA VAL 73 - HG LEU 74 5.40 6 0.09 0.59 + + + ++ * # peak 2618 # SUP 4.07 Upper QD2 LEU 74 - HB3 MET 97 3.80 7 0.10 0.53 + ++* + + + # peak 2676 # SUP 1.68 QD2 LEU 74 - HG12 ILE 101 # SUP 1.04 QD2 LEU 74 - HB ILE 100 # SUP 1.09 Upper QG2 ILE 48 - HA VAL 62 4.69 13 0.21 0.62 +++ + ++++* ++ + + # peak 2705 # SUP 0.75 HA VAL 62 - HG3 LYS+ 66 # SUP 0.02 Upper QD1 ILE 19 - HG2 PRO 31 5.29 10 0.15 0.79 + ++ ++ +*+ + + # peak 2706 # SUP 0.69 HG12 ILE 19 - HG2 PRO 31 # SUP 1.27 Upper QG1 VAL 99 - QD1 ILE 101 4.20 13 0.18 0.66 +++ + +++++* +++ # peak 3024 # SUP 0.98 Upper HB3 GLU- 75 - QG2 ILE 101 4.20 11 0.24 0.90 +++ ++++ ++ +* # peak 3304 # SUP 2.87 QG2 ILE 101 - HB3 LYS+ 120 # SUP 0.31 Upper HG2 LYS+ 20 - HB2 ASP- 28 5.50 12 0.15 0.59 ++ ++++ + ++ * ++ # peak 3328 # SUP 2.64 Upper HD3 LYS+ 20 - HB3 ASP- 28 5.50 8 0.12 0.73 ++ + + ++ * + # peak 3329 # SUP 1.98 HB2 LYS+ 20 - HB3 ASP- 28 # SUP 2.96 HB3 LYS+ 20 - HB3 ASP- 28 # SUP 2.81 Upper HB3 LEU 17 - QD2 LEU 90 3.81 13 0.19 0.50 +++++++ + * ++++ # peak 3388 # SUP 1.27 HG LEU 17 - QD2 LEU 90 # SUP 2.56 Upper QD2 LEU 23 - HA1 GLY 58 5.50 6 0.12 0.97 *+++ + + # peak 3394 # SUP 1.34 Upper QD2 LEU 17 - HG3 ARG+ 84 4.60 11 0.20 0.79 + + +++ +* + +++ # peak 3427 # SUP 1.66 Upper HG12 ILE 19 - HB THR 95 5.50 10 0.36 1.58 ++++ + ++ *+ + # peak 3470 # SUP 0.55 HG12 ILE 19 - HA ASN 89 # SUP 1.95 Upper HG LEU 74 - HG12 ILE 100 4.76 6 0.09 0.54 + + ++ *+ # peak 3472 # SUP 5.85 QG2 VAL 99 - HG12 ILE 100 # SUP 0.83 Upper HA LYS+ 44 - HG12 ILE 68 5.50 6 0.07 0.51 + ++ + + * # peak 3487 # SUP 2.52 HA LYS+ 44 - HG13 ILE 68 # SUP 3.10 HA LYS+ 44 - QD1 LEU 67 # SUP 2.07 Upper HG3 ARG+ 22 - HB2 HIS+ 98 5.50 6 0.09 0.64 + + + ++* # peak 3538 # SUP 1.54 HG LEU 74 - HB2 HIS+ 98 # SUP 2.55 HG3 LYS+ 20 - HB2 HIS+ 98 # SUP 0.38 Upper HA ILE 48 - HB2 GLU- 50 5.50 8 0.27 1.37 + ++ + + * + + # peak 3562 # SUP 2.94 HA LYS+ 44 - HB2 GLU- 50 # SUP 0.97 Upper HG2 GLU- 18 - HG LEU 74 5.31 11 0.22 0.69 + +++*+ + ++ ++ # peak 3639 # SUP 3.48 Upper HA LYS+ 44 - HG3 GLU- 45 5.50 7 0.10 0.31 + + +++ + * # peak 3645 # SUP 0.02 HA LYS+ 44 - HG2 GLU- 45 # SUP 0.02 HG3 GLU- 45 - HA ILE 48 # SUP 0.02 HG2 GLU- 45 - HA ILE 48 # SUP 0.02 Upper HB3 PRO 31 - HA LYS+ 32 5.50 6 0.06 0.17 ++++ + * # peak 3657 # SUP 2.49 Upper HB ILE 68 - HB3 SER 69 5.50 19 0.43 0.86 +++++++++++ +++*++++ # peak 3727 # SUP 2.60 Upper HA ASN 89 - HD2 PRO 104 2.53 7 0.14 0.68 + + + *+ + + # peak 3765 # SUP 6.96 Upper QB ALA 70 - HN LYS+ 72 5.50 6 0.09 0.33 + * + + + + # peak 3812 # SUP 1.84 Upper HB2 GLU- 18 - QG1 VAL 94 4.12 9 0.19 1.04 + + + * +++++ # peak 3849 # SUP 2.10 HB3 GLU- 75 - QG1 VAL 94 # SUP 0.42 Upper HB3 LYS+ 72 - QG2 VAL 94 4.15 10 0.31 1.52 + +* + ++++ + + # peak 3852 # SUP 4.54 Upper HB2 GLU- 18 - QG2 VAL 94 4.77 12 0.30 1.13 ++++ ++ * ++ + ++ # peak 3854 # SUP 2.39 HB3 GLU- 75 - QG2 VAL 94 # SUP 1.40 Upper QE PHE 34 - QG2 THR 38 4.58 7 0.12 0.88 + + ++* ++ # peak 314 # SUP 1.51 QE PHE 34 - QB ALA 42 # SUP 0.97 Upper QD1 ILE 19 - QE PHE 34 4.54 9 0.15 0.46 + +* ++ + ++ + # peak 318 # SUP 1.35 HG12 ILE 19 - QE PHE 34 # SUP 2.10 Upper QG1 VAL 47 - HE3 TRP 51 4.11 11 0.19 1.12 ++ * ++ ++ + ++ + # peak 380 # SUP 2.34 QG2 VAL 47 - HE3 TRP 51 # SUP 1.68 Upper HB2 LYS+ 78 - QE TYR 83 4.19 7 0.07 0.36 ++*+ + + + # peak 479 # SUP 1.33 Upper HZ2 TRP 51 - HB3 LYS+ 55 5.18 17 0.25 0.57 ++++++++ +++*++ + ++ # peak 527 # SUP 2.00 Upper QD1 LEU 74 - QE TYR 83 4.97 7 0.14 0.59 + ++ + *+ + # peak 549 # SUP 1.69 Upper QD TYR 83 - HG3 ARG+ 84 4.71 16 0.28 0.86 +++++ + +*+++ +++++ # peak 551 # SUP 0.02 QD TYR 83 - HB VAL 99 # SUP 0.02 QD TYR 83 - HB3 MET 126 # SUP 0.02 Upper QD1 LEU 74 - QD TYR 83 4.93 10 0.17 0.66 +++ + + + +* + + # peak 554 # SUP 1.07 Upper QG2 ILE 19 - QD PHE 34 5.16 10 0.13 0.49 +++ + + +++ + * # peak 563 # SUP 1.81 Upper HG3 LYS+ 20 - QE PHE 21 4.86 7 0.11 0.51 + + + ++ * + # peak 570 # SUP 1.66 QE PHE 21 - HG LEU 74 # SUP 0.80 QE PHE 21 - QG2 THR 46 # SUP 0.02 Upper HA ASN 89 - HN GLN 102 4.86 16 0.47 0.85 +++++++++++++ ++* # peak 45 # SUP 3.90 HA GLU- 18 - HN GLN 102 # SUP 1.80 Upper HG LEU 74 - HN ILE 101 4.75 8 0.13 0.70 + +++ ++ + * # peak 54 # SUP 4.41 HB3 LEU 74 - HN ILE 101 # SUP 1.90 Upper HN MET 97 - HA HIS+ 98 4.30 20 0.74 1.70 ++++++++++*+++++++++ # peak 71 # SUP 0.02 Upper HA VAL 73 - HN THR 95 4.71 13 0.44 1.05 ++++ + +* ++++++ # peak 97 # SUP 5.84 Upper HN ARG+ 22 - HG12 ILE 29 4.77 8 0.14 0.69 + +*+ ++++ # peak 135 # SUP 2.47 HN ARG+ 22 - QG2 ILE 29 # SUP 1.64 HN ARG+ 22 - QG2 VAL 99 # SUP 0.32 Upper HN LEU 17 - HG LEU 74 5.43 7 0.08 0.36 ++ + + ++* # peak 165 # SUP 3.04 HN LEU 17 - QD1 LEU 90 # SUP 0.75 HN LEU 17 - QG1 VAL 80 # SUP 0.17 Upper HN TRP 51 - HD2 PRO 52 3.80 15 0.29 0.69 +++*++++++ + ++ + + # peak 170 # SUP 3.06 HA ILE 48 - HN TRP 51 # SUP 2.14 Upper QD1 ILE 19 - HN HIS+ 98 5.50 7 0.12 0.68 ++ + ++* + # peak 184 # SUP 1.54 QG2 VAL 94 - HN HIS+ 98 # SUP 0.31 HG12 ILE 19 - HN HIS+ 98 # SUP 1.38 Upper HN GLU- 56 - HA1 GLY 58 4.58 16 0.39 1.00 ++++++ + +++++++*+ # peak 228 # SUP 2.25 Upper HN ALA 42 - HG LEU 43 3.58 14 0.25 0.69 +++ +++++++++ *+ # peak 233 # SUP 0.81 Upper HN GLU- 18 - HG2 GLU- 18 4.27 6 0.11 0.69 + + + +* + # peak 243 # SUP 6.91 HN GLU- 18 - HB3 GLN 102 # SUP 2.53 Upper HN GLU- 18 - HA ASN 89 4.86 16 0.39 0.78 +++++ ++++* ++ ++++ # peak 246 # SUP 6.45 Upper HA VAL 73 - HN ALA 93 5.00 14 0.42 1.38 + ++++*++ ++++ + + # peak 296 # SUP 2.18 HA ASN 89 - HN ALA 93 # SUP 0.44 Upper HN LYS+ 78 - HG3 LYS+ 78 4.43 6 0.06 0.34 + * + +++ # peak 301 # SUP 4.17 Upper HN LYS+ 78 - HG2 LYS+ 78 4.66 9 0.10 0.34 ++ +++ + *+ + # peak 303 # SUP 4.87 Upper HB3 ARG+ 53 - HN LYS+ 55 3.96 11 0.26 1.04 + + +++ + + +* + + # peak 413 # SUP 1.86 Upper HN LYS+ 72 - HN THR 95 4.46 7 0.13 0.66 + + + +*+ + # peak 447 # SUP 2.42 HN SER 69 - HN LYS+ 72 # SUP 0.27 Upper HB3 LEU 17 - HN LEU 90 3.66 9 0.18 0.87 + + +* + +++ + # peak 491 # SUP 0.90 Upper QB ALA 91 - HN VAL 94 4.25 18 0.43 1.41 +++++*+++ + ++++++++ # peak 506 # SUP 0.75 HG13 ILE 19 - HN VAL 94 # SUP 0.61 HG LEU 74 - HN VAL 94 # SUP 1.68 Upper HA VAL 73 - HN VAL 94 3.30 11 0.68 2.00 +++ + ++ ++*+ + # peak 507 # SUP 7.05 Upper HB VAL 73 - HN VAL 94 3.98 10 0.21 0.75 +*++ + + + + ++ # peak 510 # SUP 2.81 HD3 LYS+ 72 - HN VAL 94 # SUP 1.53 Upper HN LYS+ 81 - HG3 ARG+ 84 4.43 17 0.30 0.89 ++++++ ++ *++++ ++++ # peak 707 # SUP 2.35 Upper HN GLU- 50 - HG3 GLU- 50 4.01 6 0.08 0.40 + + + + + * # peak 726 # SUP 4.15 Upper HN GLU- 45 - HB THR 46 4.56 7 0.09 0.53 ++ + *++ + # peak 734 # SUP 3.49 Upper HN GLU- 64 - HN VAL 65 4.04 9 0.09 0.23 +* + ++ ++++ # peak 744 # SUP 4.19 Upper HN GLU- 45 - QG2 VAL 62 4.19 14 0.35 0.99 ++ + *+++++++++ + # peak 750 # SUP 1.33 QG2 ILE 29 - HN GLU- 45 # SUP 0.81 HN GLU- 45 - HG12 ILE 68 # SUP 0.95 Upper HG LEU 43 - HN GLU- 45 4.68 19 0.58 0.93 + +++++++++++++*++++ # peak 752 # SUP 1.45 HN GLU- 45 - HB3 LEU 67 # SUP 1.04 Upper HN LYS+ 44 - HG3 LYS+ 44 4.39 6 0.08 0.35 + + ++ *+ # peak 775 # SUP 2.99 Upper HN LYS+ 44 - HB3 LEU 67 4.59 7 0.14 0.75 +++ + + * + # peak 780 # SUP 2.10 Upper HN THR 39 - HG LEU 43 4.32 13 0.20 0.76 ++ ++* + ++++ + ++ # peak 807 # SUP 0.75 Upper HN THR 39 - HA VAL 40 4.84 19 0.33 0.49 +++++++++++++*+++++ # peak 808 # SUP 1.05 Upper HN SER 27 - HA ILE 48 4.44 9 0.16 0.69 +++ ++ ++ + * # peak 817 # SUP 2.40 Upper HN SER 27 - HB ILE 48 5.19 11 0.14 0.51 + ++ ++ ++ + + + * # peak 818 # SUP 0.75 Upper HN THR 38 - QD1 LEU 67 4.75 9 0.16 0.54 + + *+ + + +++ # peak 864 # SUP 1.13 HN THR 38 - QG1 VAL 40 # SUP 1.34 Upper HN GLU- 64 - HG2 GLU- 64 3.87 9 0.10 0.45 +++ + * + ++ + # peak 888 # SUP 3.24 HB VAL 62 - HN GLU- 64 # SUP 4.21 Upper HN GLU- 64 - HA VAL 65 4.74 6 0.09 0.42 +++ + + * # peak 892 # SUP 2.20 HA PRO 59 - HN GLU- 64 # SUP 0.28 Upper HN ASP- 82 - HG3 ARG+ 84 4.25 10 0.11 0.36 + +++++ + + * + # peak 907 # SUP 2.87 HG3 LYS+ 78 - HN ASP- 82 # SUP 2.96 Upper HN GLY 30 - HN LYS+ 32 5.50 18 0.29 1.17 +++++++++++ ++++*++ # peak 919 # SUP 1.44 Upper HN SER 41 - HA ALA 42 4.61 20 0.34 0.61 ++++++++++++++++*+++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.67 17 0.33 0.64 +*+++++++ + +++++++ # peak 942 # SUP 4.12 Upper HB3 LYS+ 55 - HN ASN 57 4.67 6 0.09 0.33 + ++ * + + # peak 945 # SUP 1.04 Upper HZ2 TRP 51 - HG3 LYS+ 55 4.20 10 0.22 0.73 + * ++ +++++ + # peak 950 # SUP 2.00 Upper HD22 ASN 57 - HA1 GLY 58 4.47 11 0.18 0.61 *+ + ++ ++ ++++ # peak 964 # SUP 2.91 Upper HA GLU- 18 - HN GLY 92 3.71 16 0.45 1.64 + +*++++ +++++ ++++ # peak 1017 # SUP 0.75 HA VAL 73 - HN GLY 92 # SUP 1.42 HA ASN 89 - HN GLY 92 # SUP 0.24 Upper QD1 ILE 48 - HN THR 61 4.84 15 0.22 0.58 +++ ++++*++ +++ ++ # peak 1044 # SUP 1.94 HG13 ILE 48 - HN THR 61 # SUP 0.75 Upper HN GLY 71 - QG2 VAL 94 4.23 11 0.20 0.50 +++ + + ++ ++ *+ # peak 1074 # SUP 1.81 QD1 ILE 19 - HN GLY 71 # SUP 0.85 HG12 ILE 19 - HN GLY 71 # SUP 0.86 Upper HN LYS+ 20 - HA2 GLY 30 4.73 10 0.19 0.78 + + ++ ++ + *++ # peak 1163 # SUP 2.00 Upper HN VAL 47 - HA ILE 48 4.84 20 0.25 0.34 +*++++++++++++++++++ # peak 1170 # SUP 4.71 Upper HA ARG+ 22 - HN ILE 29 5.50 6 0.17 1.33 + + + ++ * # peak 1174 # SUP 1.19 Upper HG2 LYS+ 78 - HN LYS+ 81 5.50 11 0.12 0.42 + ++++ *++ + + + # peak 1182 # SUP 0.97 Upper HG LEU 74 - HN VAL 99 5.50 6 0.11 0.66 + + ++ + * # peak 1191 # SUP 3.39 HG3 ARG+ 22 - HN VAL 99 # SUP 1.50 Upper HG LEU 74 - HN VAL 99 5.50 12 0.22 0.75 ++ ++*+ ++ ++ + + # peak 1192 # SUP 3.39 Upper HG LEU 74 - HN VAL 99 5.50 10 0.16 0.72 + + *+ ++ ++ + + # peak 1196 # SUP 3.39 HD3 LYS+ 20 - HN VAL 99 # SUP 1.03 Upper HB3 GLU- 75 - HE21 GLN 102 5.50 6 0.10 0.85 + + + * + + # peak 1221 # SUP 2.00 Upper HG LEU 74 - HE22 GLN 102 5.50 6 0.07 0.32 + * + + + + # peak 1223 # SUP 5.07 Angle PSI LEU 17 116.00 146.00 7 4.64 12.91 + + *+ + + + Angle PHI ILE 19 239.00 273.00 7 4.02 14.62 * + + +++ + Angle PSI ILE 19 124.00 144.00 6 2.90 13.66 + *++ ++ Angle PHI LYS+ 20 204.00 242.00 7 4.63 19.56 + + ++* ++ Angle PSI ILE 29 109.00 149.00 6 3.07 11.92 + + * +++ Angle PHI ALA 33 246.00 278.00 7 4.45 10.72 + + + + *++ Angle PHI VAL 40 282.00 302.00 11 6.20 16.67 + + *++ ++ ++ ++ Angle PHI SER 41 281.00 301.00 13 6.59 14.95 +++ ++ ++ ++++ * + Angle PSI ALA 42 314.00 334.00 10 7.49 19.70 ++ + + + + ++ *+ Angle PHI LEU 43 283.00 303.00 10 6.63 21.89 + + + + + * + +++ Angle PSI LEU 43 314.00 338.00 7 6.90 35.93 ++ * + ++ + Angle PHI LYS+ 44 263.00 301.00 7 4.70 19.98 ++ + * + + + Angle PSI GLU- 45 311.00 337.00 8 4.40 12.01 + ++++ + * + Angle PHI THR 46 286.00 306.00 6 3.91 20.85 + + + *++ Angle PHI VAL 47 286.00 306.00 18 11.06 17.44 +++++++++ + ++++++*+ Angle PSI VAL 47 304.00 324.00 12 6.72 13.38 ++++ + + * +++++ Angle PHI TRP 51 251.00 281.00 7 3.88 9.69 + +++ +* + Angle PSI TRP 51 110.00 138.00 16 13.68 26.95 +++ +++++ ++++++ * + Angle PSI ARG+ 53 314.00 334.00 19 13.95 39.34 ++++++++ +++*+++++++ Angle PHI GLU- 54 256.00 286.00 12 8.95 33.50 + + +++++*+ ++ + Angle PSI GLU- 54 331.00 13.00 12 8.58 29.44 + ++ +++++ + +*+ Angle PHI THR 61 232.00 276.00 15 7.54 17.83 ++++ +++++++ +*+ + Angle PSI THR 61 147.00 175.00 7 5.97 26.51 * ++ ++ ++ Angle PHI VAL 62 289.00 309.00 6 4.10 15.62 * + + +++ Angle PSI VAL 65 92.00 130.00 11 8.12 19.68 ++ +++ + ++ + + * Angle PHI LYS+ 66 235.00 281.00 11 7.34 20.17 ++ +++ + ++ * + + Angle PSI LYS+ 66 118.00 152.00 11 6.18 14.06 ++ ++++ * +++ + Angle PHI LEU 67 223.00 259.00 13 7.95 20.50 ++ +++++ + *++ ++ Angle PSI LEU 67 135.00 155.00 15 8.35 15.66 ++++ +++ +*+++ + ++ Angle PHI ILE 68 227.00 253.00 8 4.39 9.97 + + + + ++ + * Angle PSI ILE 68 110.00 146.00 8 3.97 13.79 + ++ *++++ Angle PHI SER 69 218.00 274.00 6 4.59 18.27 + + + * + + Angle PHI LYS+ 72 235.00 261.00 7 3.41 8.56 + + * ++ + + Angle PSI LYS+ 72 116.00 150.00 7 5.17 22.04 + +++ + * + Angle PHI VAL 73 244.00 278.00 8 4.84 17.79 + + *++ + ++ Angle PSI VAL 73 107.00 137.00 10 6.82 30.84 +++++ + + *++ Angle PSI ARG+ 84 118.00 162.00 6 3.51 13.44 + +++ + * Angle PHI LEU 90 254.00 298.00 10 5.78 18.96 * + + +++ +++ + Angle PHI GLY 92 77.00 97.00 7 4.58 11.48 + * + ++ + + Angle PSI GLY 92 349.00 11.00 11 6.51 16.31 ++ + + ++ * ++++ Angle PHI ALA 93 251.00 297.00 16 10.95 23.07 ++++ +++ *+ +++++++ Angle PSI ALA 93 109.00 151.00 16 13.08 40.10 ++++++++ + ++++++* Angle PHI VAL 94 245.00 279.00 15 9.20 20.58 +++ + + ++*+++++++ Angle PSI VAL 94 119.00 147.00 15 9.55 24.45 ++++++ + +++ +++ +* Angle PHI THR 95 219.00 273.00 6 4.92 25.76 + + +++ * Angle PSI THR 95 113.00 139.00 19 17.09 44.59 +++++++++++++++* +++ Angle PHI THR 96 246.00 294.00 19 18.40 41.80 +++++++++++++++* +++ Angle PSI THR 96 116.00 146.00 20 29.28 59.75 +++++++++*++++++++++ Angle PHI MET 97 248.00 292.00 19 27.98 45.24 +++++++++*+++++ ++++ Angle PSI MET 97 120.00 166.00 15 12.57 31.40 ++ + +++++*+++ + ++ Angle PHI HIS+ 98 248.00 288.00 9 6.86 27.13 + + +*+ + + ++ Angle PSI HIS+ 98 121.00 149.00 18 18.62 42.00 +++++ +++ ++++*+++++ Angle PHI VAL 99 242.00 268.00 18 16.77 39.53 +++++++ ++ +++*+++++ Angle PSI VAL 99 121.00 143.00 16 11.08 23.44 ++++ +* ++++++++++ Angle PHI ILE 100 227.00 273.00 11 7.53 20.81 + +* + +++++ ++ Angle PSI ILE 100 113.00 143.00 16 14.74 38.21 ++ + +++++ +++++++* Angle PHI ILE 101 252.00 274.00 20 16.05 34.30 ++++*+++++++++++++++ Angle PSI ILE 101 107.00 131.00 13 12.01 47.68 + + ++++++ +++ +* Angle PHI GLN 102 231.00 287.00 14 9.83 31.17 +++++ ++ ++ ++++ * Angle PSI GLN 102 122.00 152.00 8 5.57 17.55 + ++ +*+ + + 149 violated distance constraints. 60 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 3.98 +/- 1.34 A (2.38..6.59 A) Average heavy atom RMSD to mean : 4.54 +/- 1.32 A (2.89..7.09 A)