Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.18 80 22.1 0.87 1 9.4 0.28 2 105.1 8.62 2 8.37 93 24.4 0.87 4 13.0 0.27 1 112.8 5.44 3 8.63 94 24.9 0.88 3 12.6 0.25 2 106.5 6.50 4 8.65 99 25.3 0.94 3 10.9 0.24 4 123.7 7.14 5 8.69 81 24.6 0.95 1 11.4 0.26 3 110.3 8.64 6 8.73 87 24.6 0.86 5 11.5 0.25 3 94.8 7.15 7 8.87 100 26.5 0.91 2 10.8 0.25 2 98.0 9.75 8 8.95 91 25.1 0.97 4 11.2 0.41 2 92.9 7.74 9 9.14 99 26.5 0.81 5 11.9 0.23 4 109.9 5.74 10 9.18 94 25.7 0.90 1 11.9 0.25 7 117.8 5.98 11 9.23 83 24.7 0.86 2 11.6 0.24 6 124.1 6.96 12 9.39 101 27.2 0.88 2 12.1 0.36 5 116.4 8.13 13 9.40 99 26.5 0.93 2 11.3 0.22 6 117.6 8.40 14 9.57 89 25.4 0.99 2 11.3 0.33 4 130.6 7.29 15 9.60 96 26.6 0.89 3 12.3 0.24 6 102.8 6.60 16 9.70 84 24.8 0.87 5 12.4 0.29 3 107.5 7.81 17 9.78 94 26.5 0.92 2 11.8 0.27 7 114.5 7.31 18 9.79 94 25.3 0.91 3 12.2 0.24 3 109.2 8.59 19 9.86 80 25.4 1.02 4 11.9 0.26 5 116.4 7.90 20 10.10 104 27.1 0.95 5 12.6 0.27 4 116.7 6.76 Ave 9.14 92 25.5 0.91 3 11.7 0.27 4 111.4 7.42 +/- 0.65 7 1.2 0.05 1 0.8 0.05 2 9.5 1.07 Min 7.18 80 22.1 0.81 1 9.4 0.22 1 92.9 5.44 Max 10.10 104 27.2 1.02 5 13.0 0.41 7 130.6 9.75 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 HN VAL 4 - HN GLY 25 5.41 9 0.11 0.32 ++ + + + + *++ # peak 12 # SUP 4.62 Upper HA THR 11 - HN ALA 81 3.69 6 0.06 0.20 +*+++ + # peak 19 # SUP 3.63 Upper HB3 GLN 56 - HN LEU 57 4.31 14 0.15 0.35 *++++++ +++ + ++ + # peak 105 # SUP 7.35 Upper HG3 GLN 56 - HN LEU 57 4.32 20 0.35 0.63 +++++++++++++++++*++ # peak 108 # SUP 7.87 Upper HB ILE 48 - HN LEU 61 4.55 9 0.10 0.37 + + + + + +*+ + # peak 167 # SUP 3.40 Upper HN ASP- 30 - QD1 LEU 68 5.00 17 0.21 0.43 +++++++++*+++++ + + # peak 401 # SUP 1.62 Upper HN TYR 22 - QD1 LEU 31 4.30 6 0.06 0.13 + + + +* + # peak 428 # SUP 1.92 HN TYR 22 - QB ALA 24 # SUP 1.01 Upper HB VAL 4 - HN TYR 22 4.67 6 0.07 0.20 ++* +++ # peak 434 # SUP 3.85 HG LEU 7 - HN TYR 22 # SUP 3.00 Upper QA GLY 87 - HN GLU- 89 4.93 18 0.21 0.41 ++++++++++++* ++++ + # peak 449 # SUP 0.94 Upper HN TYR 77 - QE TYR 77 5.06 9 0.09 0.25 ++ +++ ++ + * # peak 465 # SUP 4.61 Upper HN MET 46 - HG2 MET 46 4.43 12 0.11 0.40 + +++ * + + +++++ # peak 563 # SUP 6.69 Upper HN ASP- 54 - HA ASP- 55 3.81 11 0.10 0.30 ++++++ + * +++ # peak 573 # SUP 4.09 Upper HB2 GLU- 19 - HN LYS+ 21 5.09 20 0.24 0.32 *+++++++++++++++++++ # peak 605 # SUP 3.93 Upper HN LYS+ 66 - QD LYS+ 66 4.00 7 0.07 0.20 + + * +++ + # peak 656 # SUP 6.07 Upper HB3 ASP- 63 - HN LYS+ 66 5.04 6 0.07 0.53 +*+++ + # peak 661 # SUP 3.15 Upper HB3 PHE 51 - HN ASP- 52 3.95 7 0.07 0.17 + + + ++ + * # peak 666 # SUP 5.85 Upper HN ASP- 52 - HG3 GLN 56 5.00 7 0.08 0.27 ++ + + ++* # peak 675 # SUP 1.22 Upper HN VAL 82 - HB VAL 82 3.78 8 0.06 0.17 + + ++*+++ # peak 731 # SUP 3.34 Upper HG2 ARG+ 47 - HN VAL 82 5.32 19 0.21 0.34 +++ ++++++++*+++++++ # peak 743 # SUP 2.91 Upper HG12 ILE 48 - HN VAL 82 5.46 19 0.25 0.47 ++++++++++*+++++ +++ # peak 744 # SUP 2.20 HB3 LEU 35 - HN VAL 82 # SUP 0.75 Upper HA2 GLY 53 - HN ASP- 55 5.25 6 0.06 0.20 + *+ ++ + # peak 751 # SUP 3.08 Upper HN LEU 35 - HB VAL 38 4.27 20 0.35 0.59 +++++*++++++++++++++ # peak 780 # SUP 1.87 HB2 LEU 31 - HN LEU 35 # SUP 1.85 Upper QD1 LEU 31 - HN LYS+ 32 4.57 20 0.24 0.32 ++++++++*+++++++++++ # peak 834 # SUP 8.83 Upper HN LYS+ 32 - QD1 LEU 68 4.98 7 0.07 0.21 +++ + +* + # peak 839 # SUP 0.99 Upper HN LYS+ 33 - HB2 LYS+ 34 4.97 11 0.27 0.56 +++ + + ++ *++ + # peak 853 # SUP 5.94 HN LYS+ 33 - HB2 GLU- 36 # SUP 0.67 Upper HN GLN 56 - HG2 GLN 56 4.22 9 0.08 0.21 + +++++ + + * # peak 860 # SUP 5.99 Upper HB VAL 43 - HN ASP- 44 3.89 14 0.12 0.27 ++++++++ + *+ + + + # peak 910 # SUP 5.22 Upper HG3 GLU- 36 - HN ASP- 44 5.50 15 0.19 0.37 +++++++ + + ++*++ + # peak 918 # SUP 2.58 HN ASP- 44 - HG2 MET 46 # SUP 2.89 Upper HN ASN 12 - HA VAL 82 4.64 6 0.07 0.19 + ++ *+ + # peak 930 # SUP 2.96 Upper HB2 LEU 37 - HN VAL 39 4.67 10 0.13 0.49 +++* + +++++ # peak 947 # SUP 6.02 HG LEU 37 - HN VAL 39 # SUP 6.06 Upper HN SER 45 - HG3 MET 46 5.01 12 0.13 0.46 + ++ ++ + + + +++ * # peak 1008 # SUP 4.82 Upper QG1 VAL 84 - HD21 ASN 88 4.58 7 0.07 0.21 + + + ++ *+ # peak 1106 # SUP 1.62 QG2 VAL 84 - HD21 ASN 88 # SUP 2.23 Upper HN THR 42 - QG2 THR 42 3.50 8 0.10 0.36 + + +++ *+ + # peak 1246 # SUP 3.50 Upper HB THR 41 - HN THR 42 3.80 10 0.10 0.20 * ++ + ++++ ++ # peak 1247 # SUP 3.52 Upper HN THR 11 - HN ASN 12 4.30 20 0.22 0.25 +*++++++++++++++++++ # peak 1266 # SUP 4.63 Upper HN GLY 53 - HB3 GLN 56 3.85 11 0.14 0.30 + + ++++ +*+ + + # peak 1308 # SUP 2.00 Upper HN GLY 53 - QE TYR 77 4.20 19 0.37 0.56 +++++++++++++++*+++ # peak 1310 # SUP 5.00 Upper HB3 LEU 68 - HN GLY 72 5.50 10 0.11 0.59 ++++ + ++ ++ * # peak 1332 # SUP 2.97 Upper HN GLY 72 - QG2 VAL 73 5.18 19 0.29 0.44 ++ +++++++++++*+++++ # peak 1333 # SUP 3.78 Upper HG2 LYS+ 58 - HN GLY 59 4.08 6 0.08 0.21 +++ +* + # peak 1334 # SUP 8.57 Upper HG3 LYS+ 58 - HN GLY 59 4.95 8 0.07 0.28 + ++* +++ + # peak 1347 # SUP 8.70 Upper HN LEU 31 - HG3 LYS+ 32 5.50 7 0.07 0.29 +++ +*+ + # peak 1439 # SUP 5.93 Upper HN GLU- 8 - QG2 THR 10 3.96 20 0.28 0.44 ++++++++++++*+++++++ # peak 1449 # SUP 1.44 Upper HN GLU- 19 - HN LYS+ 20 4.38 17 0.12 0.15 +++++++++++*+ ++++ # peak 1575 # SUP 9.60 Upper HA ALA 13 - HD21 ASN 88 5.50 10 0.12 0.53 *+++ +++ +++ # peak 1666 # SUP 0.75 HD21 ASN 88 - HA ASP- 90 # SUP 0.75 Upper HN GLU- 89 - HN ASP- 90 3.97 6 0.06 0.23 + +++* + # peak 1673 # SUP 4.28 Upper HD22 ASN 12 - QG GLU- 89 5.50 8 0.08 0.19 ++ + + + * + + # peak 1707 # SUP 2.71 Upper HN GLY 25 - QD LYS+ 69 5.50 7 0.09 0.41 + + +++ *+ # peak 1737 # SUP 1.03 HN GLY 25 - HB3 LYS+ 69 # SUP 0.44 Upper HN ILE 48 - QB ALA 81 5.36 7 0.08 0.22 + + + +* ++ # peak 1786 # SUP 1.43 HN ILE 48 - HB3 LEU 50 # SUP 2.12 Upper HN LEU 50 - HG2 LYS+ 58 4.80 11 0.11 0.29 + ++ * ++ ++ ++ + # peak 1794 # SUP 2.86 QG2 THR 10 - HN LEU 50 # SUP 1.23 Upper QG2 THR 10 - HN PHE 51 5.08 6 0.05 0.31 + + + +* + # peak 1809 # SUP 1.90 HN PHE 51 - HB3 LYS+ 58 # SUP 1.52 Upper QD1 LEU 50 - HN ASP- 52 5.50 9 0.11 0.51 ++ * ++++ + + # peak 1815 # SUP 3.61 Upper HB3 PHE 51 - HN ILE 79 5.50 7 0.10 0.26 ++ + * +++ # peak 1873 # SUP 2.09 Upper HA LEU 37 - QD1 LEU 37 3.74 11 0.22 0.40 *+++++ +++ ++ # peak 473 # SUP 6.36 Upper HB3 LEU 37 - HG LEU 37 2.84 11 0.11 0.19 ++++*+ +++ ++ # peak 492 # SUP 5.98 Upper HA LEU 37 - QD2 LEU 37 3.13 6 0.06 0.24 * ++ + + + # peak 502 # SUP 6.62 Upper HA LEU 71 - QD2 LEU 71 3.14 10 0.10 0.25 +*++++ ++ + + # peak 590 # SUP 5.79 Upper HG LEU 7 - QD1 LEU 50 3.04 14 0.15 0.35 +++++* ++++++ ++ # peak 660 # SUP 0.62 QD1 LEU 50 - HB3 LYS+ 58 # SUP 0.43 HB2 LEU 7 - QD1 LEU 50 # SUP 1.79 Upper HG LEU 31 - HG2 LYS+ 32 3.89 19 0.25 0.44 ++++++++++++++*+ +++ # peak 668 # SUP 3.44 HG LEU 31 - QB LYS+ 32 # SUP 2.71 HG LEU 31 - HG LEU 35 # SUP 0.63 HG LEU 31 - HB2 LEU 35 # SUP 1.13 Upper HN LEU 68 - HG LEU 68 3.95 8 0.07 0.24 + + + + ++ +* # peak 1112 # SUP 5.46 Upper HB2 LEU 50 - HG LEU 68 5.08 17 0.35 0.55 ++++++++++++++ ++* # peak 1133 # SUP 0.02 HG LEU 68 - HB2 LYS+ 69 # SUP 0.02 QB LYS+ 32 - HG LEU 68 # SUP 0.02 HG2 LYS+ 32 - HG LEU 68 # SUP 0.02 Upper HB2 TYR 5 - HN ASP- 6 4.12 17 0.18 0.29 ++++++++++ + +++++ * # peak 1197 # SUP 7.16 Upper HB3 TYR 5 - HA ASP- 6 4.22 15 0.17 0.30 ++++ +++++++ ++ +* # peak 1207 # SUP 4.07 Upper QD1 LEU 50 - QD PHE 51 4.46 10 0.14 0.40 + *+ + +++++ + # peak 1241 # SUP 5.47 QD TYR 5 - QD1 LEU 50 # SUP 0.75 Upper HN GLU- 8 - QD1 LEU 50 4.94 19 0.31 0.48 +++++++++++*+++++++ # peak 1243 # SUP 1.08 QD1 LEU 50 - HN LEU 71 # SUP 1.22 Upper HN ALA 13 - HB3 ASP- 90 3.91 14 0.19 0.55 ++ + ++++++++ +*+ # peak 1326 # SUP 0.53 HN GLU- 89 - HB3 ASP- 90 # SUP 2.80 Upper HA ARG+ 47 - QG2 ILE 48 4.07 20 0.45 0.57 +++++++++++*++++++++ # peak 1374 # SUP 4.44 Upper QD LYS+ 32 - QD1 ILE 48 3.60 6 0.07 0.22 +* + + + + # peak 1459 # SUP 0.21 QD LYS+ 21 - QD1 LEU 31 # SUP 0.69 QD1 LEU 31 - QD LYS+ 32 # SUP 2.42 Upper HA TYR 22 - HG3 PRO 23 4.48 18 0.17 0.23 +++++++*++ ++++++ ++ # peak 1490 # SUP 6.07 Upper HG3 PRO 23 - HA ALA 24 4.54 20 0.31 0.40 ++++*+++++++++++++++ # peak 1497 # SUP 4.30 HG3 PRO 23 - HA2 GLY 25 # SUP 2.24 Upper HG2 PRO 23 - QD1 LEU 31 4.94 20 0.27 0.67 ++++++++++*+++++++++ # peak 1500 # SUP 1.73 HG2 PRO 23 - QB ALA 24 # SUP 2.83 Upper HA2 GLY 25 - HA SER 67 5.43 14 0.15 0.27 ++++ ++++* +++++ # peak 1530 # SUP 3.37 Upper HA2 GLY 25 - HN LYS+ 69 5.16 14 0.19 0.36 +++++ + ++*+ + ++ + # peak 1557 # SUP 1.62 Upper HA LYS+ 32 - HG3 LYS+ 32 3.88 7 0.10 0.36 ++ *+++ + # peak 1674 # SUP 5.76 Upper HA LYS+ 32 - HE2 LYS+ 32 5.50 7 0.09 0.50 +++ ++ * + # peak 1682 # SUP 5.74 Upper HE3 LYS+ 32 - HB3 LYS+ 33 5.30 11 0.16 0.43 +++ ++ + *++++ # peak 1714 # SUP 3.30 Upper HN LYS+ 33 - QG LYS+ 33 3.90 9 0.09 0.15 + + + + ++* + + # peak 1726 # SUP 8.05 Upper QE TYR 22 - HD3 LYS+ 34 4.82 6 0.06 0.19 ++ ++ * + # peak 1731 # SUP 5.70 Upper HA LYS+ 33 - HD3 LYS+ 34 4.09 20 0.28 0.41 +++++++++++++++*++++ # peak 1732 # SUP 4.38 Upper QE TYR 22 - HD2 LYS+ 34 4.68 9 0.07 0.21 + + + + + +*+ + # peak 1773 # SUP 5.70 Upper HB3 LYS+ 34 - QD2 LEU 35 3.56 14 0.14 0.26 + ++++ + +++*++ + + # peak 1787 # SUP 4.42 HB ILE 9 - QD2 LEU 35 # SUP 0.44 Upper QD2 LEU 35 - HN VAL 39 5.04 6 0.09 0.35 ++ + + * + # peak 1805 # SUP 4.42 Upper HA GLU- 36 - QD2 LEU 37 4.25 8 0.10 0.21 ++++* + + + # peak 1812 # SUP 5.68 HA GLU- 36 - QG2 VAL 38 # SUP 3.06 Upper HB2 GLU- 36 - HA LEU 37 4.86 9 0.15 0.48 ++ ++ + + +* + # peak 1816 # SUP 5.73 Upper HG3 GLU- 36 - HB2 LEU 37 3.95 9 0.10 0.31 ++ + ++ + +* + # peak 1818 # SUP 4.41 Upper HB2 GLU- 36 - HN VAL 39 4.18 20 0.61 0.97 +++++++*++++++++++++ # peak 1829 # SUP 6.18 Upper HB3 GLU- 36 - HN VAL 39 4.19 20 0.76 1.02 ++++++++++++++++++*+ # peak 1832 # SUP 5.88 Upper HG LEU 37 - HN VAL 38 4.95 7 0.09 0.46 *++ + ++ + # peak 1841 # SUP 9.11 Upper QD2 LEU 37 - HN VAL 39 4.59 8 0.11 0.34 ++* + + ++ + # peak 1847 # SUP 7.00 Upper HA THR 41 - HN THR 42 3.30 10 0.13 0.32 + + *+ + + + +++ # peak 1905 # SUP 3.58 Upper HA MET 46 - HN VAL 82 3.79 20 0.19 0.32 ++++++*+++++++++++++ # peak 1996 # SUP 2.72 Upper HB3 PHE 51 - HA ASP- 55 4.14 7 0.10 0.29 + + + + + *+ # peak 2143 # SUP 2.96 Upper HA PHE 51 - QE TYR 77 4.70 8 0.09 0.33 ++ +* + + + + # peak 2149 # SUP 0.73 HA PHE 51 - HE22 GLN 56 # SUP 1.05 Upper HN GLN 56 - HG2 GLN 56 3.95 10 0.09 0.20 ++ + + + + + * ++ # peak 2189 # SUP 5.99 HN ASP- 55 - HG2 GLN 56 # SUP 5.21 Upper HG2 GLN 56 - HN LEU 57 4.82 11 0.18 0.55 ++ + ++ + + +++ * # peak 2190 # SUP 7.95 Upper HB2 ASP- 52 - HG3 LYS+ 58 4.58 8 0.06 0.14 + ++ + *+ ++ # peak 2251 # SUP 0.99 HB2 PHE 51 - HG3 LYS+ 58 # SUP 1.67 Upper HA LYS+ 58 - HE2 LYS+ 58 4.33 15 0.16 0.29 + +++ ++*++++ ++++ # peak 2255 # SUP 7.46 Upper HB3 GLN 49 - HG2 GLU- 60 4.58 9 0.09 0.19 +*+ ++ ++ + + # peak 2302 # SUP 2.31 Upper HB3 LEU 28 - HA1 GLY 64 4.42 7 0.07 0.30 + + + * + ++ # peak 2343 # SUP 6.50 Upper HG3 LYS+ 66 - QD LYS+ 69 2.80 19 0.22 0.35 +++++++++++++ +++++* # peak 2371 # SUP 3.55 HG2 LYS+ 66 - QD LYS+ 69 # SUP 2.90 Upper HB2 LYS+ 66 - QD LYS+ 69 3.83 17 0.23 0.44 ++++++* +++++ +++++ # peak 2384 # SUP 3.87 Upper HB2 LYS+ 66 - QD2 LEU 71 4.16 7 0.07 0.24 ++++ ++ * # peak 2386 # SUP 3.97 Upper HA SER 67 - QD2 LEU 71 4.49 11 0.13 0.29 + ++ + ++* +++ + # peak 2436 # SUP 4.21 Upper HB3 LEU 28 - HG LEU 71 3.48 10 0.14 0.45 + + ++*+ ++ ++ # peak 2454 # SUP 0.75 Upper QD1 LEU 50 - HA2 GLY 72 4.96 14 0.21 0.51 +++*+ +++++ + +++ # peak 2456 # SUP 2.13 Upper HG LEU 57 - HA GLU- 60 5.20 14 0.18 0.37 + +* ++++++++ +++ # peak 2511 # SUP 1.00 Upper QD1 ILE 48 - HA ALA 81 3.59 19 0.24 0.32 ++++++++++++++*+ +++ # peak 2624 # SUP 2.12 Upper QG1 VAL 82 - HA VAL 84 3.72 8 0.11 0.25 + + ++ ++ *+ # peak 2658 # SUP 1.74 Upper QG1 VAL 82 - HB VAL 84 4.32 14 0.14 0.33 ++++ + +*++ +++ ++ # peak 2662 # SUP 1.74 Upper QE TYR 5 - QD1 LEU 68 4.07 18 0.25 0.50 +++++ ++++++* ++++++ # peak 104 # SUP 5.60 QE TYR 5 - QD1 LEU 7 # SUP 0.78 QE TYR 5 - QD1 LEU 50 # SUP 0.42 Upper QB ASP- 15 - QD PHE 16 4.42 8 0.12 0.43 ++ ++*++ + # peak 115 # SUP 4.28 Upper QD1 LEU 7 - QE TYR 22 3.50 13 0.13 0.29 +++*+ + +++ + +++ # peak 144 # SUP 6.15 Upper HB2 ASP- 52 - QD TYR 77 4.13 19 0.22 0.41 +++++*+ ++++++++++++ # peak 176 # SUP 2.92 HE2 LYS+ 58 - QD TYR 77 # SUP 0.75 Upper HA ASN 12 - HD2 HIS 80 4.90 17 0.23 0.34 ++++ ++++ *+ +++++++ # peak 202 # SUP 0.75 HA GLN 49 - HD2 HIS 80 # SUP 2.02 HA ILE 79 - HD2 HIS 80 # SUP 5.24 Upper HE1 HIS 80 - QG1 VAL 82 4.36 18 0.21 0.31 ++++ ++++++++++ ++*+ # peak 205 # SUP 2.05 Upper QG2 THR 10 - HE1 HIS 80 4.71 20 0.22 0.29 +++*++++++++++++++++ # peak 206 # SUP 5.87 HE1 HIS 80 - QB ALA 81 # SUP 2.75 Upper HB VAL 82 - QD PHE 91 5.05 9 0.10 0.31 + ++++ + + *+ # peak 230 # SUP 2.00 Upper QD PHE 91 - HA LYS+ 92 5.28 14 0.22 0.48 ++++++++ ++ *+++ # peak 234 # SUP 1.62 HA THR 85 - QD PHE 91 # SUP 0.47 HB THR 85 - QD PHE 91 # SUP 0.74 Angle PSI ASP- 6 116.00 142.00 10 4.74 7.40 + + + +++ + +*+ Angle PSI ASN 29 308.80 328.80 6 3.81 8.14 + ++ ++ * Angle PHI THR 62 83.00 103.00 18 6.96 9.75 + ++++*+ +++++++++++ Angle PSI LEU 71 347.00 19.00 6 3.56 7.31 ++ ++ + * 118 violated distance constraints. 4 violated angle constraints. RMSDs for residues 1..95: Average backbone RMSD to mean : 0.97 +/- 0.24 A (0.66..1.67 A) Average heavy atom RMSD to mean : 1.37 +/- 0.20 A (1.12..1.97 A)