Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 13.68 45 12.7 0.78 2 12.0 0.27 21 385.5 35.36 2 15.79 46 13.6 0.90 3 14.7 0.30 17 362.8 34.96 3 16.74 53 15.8 0.77 10 16.4 0.36 21 388.4 33.11 4 17.34 53 16.5 1.34 6 12.9 0.27 15 310.8 47.45 5 18.80 50 17.5 1.23 6 15.4 0.30 23 395.2 24.58 6 19.10 59 17.4 0.84 8 16.8 0.30 28 449.9 35.39 7 20.12 62 18.6 0.81 15 18.2 0.33 29 453.0 31.18 8 21.06 56 19.2 1.29 12 16.2 0.71 26 420.8 27.91 9 22.00 69 20.6 0.90 10 17.5 0.39 31 481.9 31.43 10 23.41 68 22.2 0.97 17 21.1 0.41 28 446.4 30.07 11 23.56 72 23.2 0.87 15 19.0 0.58 33 472.7 32.35 12 23.63 54 17.6 0.88 13 17.5 0.42 34 543.6 30.18 13 23.68 61 19.7 1.05 17 19.2 0.39 29 514.4 37.11 14 24.42 60 20.5 1.54 11 21.0 0.49 28 432.2 31.65 15 24.55 65 23.3 1.25 17 19.3 0.29 29 456.6 32.93 16 24.68 69 22.5 0.98 16 21.0 0.52 35 514.5 29.71 17 24.89 53 18.5 0.90 18 20.6 0.46 34 493.4 41.87 18 24.94 72 22.9 1.20 12 18.3 0.59 26 445.3 48.14 19 25.42 69 20.8 1.72 6 15.8 0.43 26 497.6 31.91 20 25.43 48 17.0 0.89 13 18.2 0.33 34 550.7 34.55 Ave 21.66 59 19.0 1.05 11 17.6 0.41 27 450.8 34.09 +/- 3.52 9 3.0 0.26 5 2.5 0.12 6 60.0 5.75 Min 13.68 45 12.7 0.77 2 12.0 0.27 15 310.8 24.58 Max 25.43 72 23.3 1.72 18 21.1 0.71 35 550.7 48.14 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 QG2 VAL 99 - QD1 ILE 101 4.46 9 0.15 0.63 + ++ + + ++ *+ # peak 78 # SUP 1.62 Upper HN VAL 94 - HA THR 95 3.98 20 0.81 0.97 +++++++++*++++++++++ # peak 287 # SUP 2.06 Upper HA VAL 73 - HG LEU 74 4.29 11 0.31 1.72 ++ ++++ ++ +*+ # peak 425 # SUP 3.91 Upper HG LEU 74 - QG2 ILE 100 4.49 8 0.16 0.74 ++ + + ++ +* # peak 786 # SUP 3.72 Upper QG2 ILE 29 - HB ILE 48 5.06 13 0.23 0.61 ++++++ ++*++ + + # peak 905 # SUP 1.25 Upper HA LEU 43 - HB ILE 68 5.37 10 0.16 0.65 ++ ++++ ++ * + # peak 941 # SUP 3.37 Upper HA GLU- 56 - HA1 GLY 58 5.43 8 0.09 0.37 + + * ++ ++ + # peak 972 # SUP 2.48 Upper QD1 ILE 29 - HB ILE 48 5.13 10 0.12 0.39 + + + * + +++ ++ # peak 995 # SUP 0.55 Upper HA GLU- 75 - HA ILE 101 3.81 13 0.32 1.20 +++ ++ ++++ ++ *+ # peak 1014 # SUP 3.10 Upper QD1 ILE 101 - HA GLN 102 4.69 9 0.25 0.93 + +++ + +*++ # peak 1262 # SUP 3.02 Upper HG LEU 74 - QD1 ILE 101 4.32 12 0.24 0.90 +++++ + +++ * ++ # peak 1274 # SUP 4.87 Upper HA1 GLY 26 - HA ILE 48 4.29 14 0.19 0.39 + *+++++++++ ++ + # peak 1389 # SUP 2.70 Upper HB2 LEU 17 - HB VAL 94 4.12 7 0.09 0.59 ++ + + + + * # peak 1396 # SUP 1.23 Upper HB VAL 62 - HG3 GLU- 64 4.31 10 0.16 0.79 + + + + +* + +++ # peak 1805 # SUP 0.23 Upper HB3 PRO 31 - HB2 LEU 43 3.51 9 0.14 1.34 + ++++ + +*+ # peak 1894 # SUP 0.43 Upper HN LEU 67 - HB3 LYS+ 72 4.68 20 0.40 0.80 +++++++++++++*++++++ # peak 1924 # SUP 0.98 Upper HB VAL 87 - HB2 SER 88 4.79 7 0.10 0.65 * ++ + + ++ # peak 2031 # SUP 2.31 Upper HB3 LEU 90 - HB2 PRO 116 4.60 6 0.08 0.39 + + * + + + # peak 2055 # SUP 0.90 Upper QB ALA 91 - HB2 PRO 116 4.89 7 0.07 0.20 +++ * + + + # peak 2058 # SUP 1.58 Upper HA PRO 86 - HB2 PRO 116 4.71 8 0.13 0.41 ++ +++ + *+ # peak 2064 # SUP 1.06 Upper HA THR 95 - HB3 PRO 104 4.31 14 0.17 0.39 + ++++++++ ++ *++ # peak 2066 # SUP 1.93 Upper HA THR 95 - HB2 PRO 104 4.70 10 0.18 0.85 + + + + * ++ ++ + # peak 2067 # SUP 2.01 Upper HB3 PRO 86 - HB2 PRO 116 3.27 7 0.07 0.37 + +*+ +++ # peak 2089 # SUP 3.12 Upper HB2 PRO 86 - QG2 VAL 87 4.36 6 0.08 0.32 + + *+ ++ # peak 2101 # SUP 1.71 Upper HG13 ILE 19 - HG13 ILE 68 3.88 8 0.10 0.42 *+ + + + + + + # peak 2498 # SUP 0.75 Upper QD2 LEU 67 - HB ILE 68 4.22 10 0.12 0.34 + + ++ ++ ++ +* # peak 2526 # SUP 4.31 Upper HG3 ARG+ 84 - HA SER 85 5.17 12 0.19 0.44 + ++ +++ +++ + * + # peak 2535 # SUP 1.06 Upper HG3 PRO 104 - HD2 PRO 112 4.15 19 0.33 0.84 +++++*++++++++++ +++ # peak 2538 # SUP 1.27 Upper HB3 GLU- 75 - HG12 ILE 101 4.87 10 0.13 0.65 + ++ + + + * ++ + # peak 2557 # SUP 5.16 Upper HG LEU 74 - HB ILE 100 4.46 8 0.11 0.66 + ++ ++ + * + # peak 2572 # SUP 5.74 Upper HB2 SER 69 - QD2 LEU 74 4.53 12 0.22 0.83 + +++ + + ++ +*++ # peak 2673 # SUP 0.51 Upper QD2 LEU 74 - HB3 GLU- 75 4.67 8 0.16 0.63 + * + + +++ + # peak 2674 # SUP 2.83 Upper QD2 LEU 74 - HB ILE 100 3.84 8 0.11 0.51 + + *+ + + + + # peak 2676 # SUP 1.84 Upper HB2 SER 69 - QB ALA 70 5.07 6 0.05 0.26 + + * +++ # peak 2847 # SUP 0.91 Upper HD3 LYS+ 20 - HB2 ASP- 28 5.50 6 0.12 0.75 +* + + ++ # peak 3327 # SUP 0.75 Upper HD3 LYS+ 20 - HB3 ASP- 28 5.50 8 0.10 0.42 +++ * + + ++ # peak 3329 # SUP 0.75 Upper QD1 LEU 23 - HE3 TRP 51 5.50 8 0.08 0.29 ++ ++ * ++ + # peak 3381 # SUP 1.84 Upper QD2 LEU 17 - HG3 ARG+ 84 4.65 12 0.17 0.64 + + ++* +++ ++++ # peak 3427 # SUP 1.39 Upper HG LEU 74 - HG3 GLU- 75 5.22 10 0.15 0.55 + +++++ *+ + + # peak 3465 # SUP 4.51 Upper HG LEU 74 - HG12 ILE 100 4.81 6 0.13 0.86 + + + * ++ # peak 3472 # SUP 3.06 Upper HA1 GLY 58 - HB VAL 62 3.41 18 0.29 0.74 ++++++++*+ + +++++++ # peak 3580 # SUP 0.97 Upper QG1 VAL 94 - HG3 PRO 112 4.20 9 0.11 0.31 +++ * + + ++ + # peak 3848 # SUP 1.95 Upper QD1 ILE 19 - QE PHE 34 4.63 16 0.19 0.59 +++ +*+++++++++ + + # peak 318 # SUP 1.21 Upper HG LEU 74 - QE TYR 83 4.06 13 0.30 0.91 + +++++ + *+++++ # peak 480 # SUP 2.08 Upper HD1 TRP 51 - HD2 PRO 52 4.88 15 0.29 0.63 ++*+ ++++ +++++ ++ # peak 525 # SUP 2.93 Upper HA TYR 83 - QE TYR 83 5.13 7 0.16 0.56 + ++ + + *+ # peak 547 # SUP 2.22 Upper QD TYR 83 - HG3 ARG+ 84 4.80 15 0.24 0.53 +++* ++ + +++++ +++ # peak 551 # SUP 3.12 Upper QD2 LEU 74 - QD TYR 83 5.12 9 0.12 0.40 + ++ + + ++* + # peak 553 # SUP 2.00 Upper QD1 LEU 74 - QD TYR 83 5.02 8 0.16 0.63 + + + + ++ +* # peak 554 # SUP 2.00 Upper QG2 ILE 19 - QE PHE 34 4.95 14 0.19 0.51 * +++++++ ++++++ # peak 561 # SUP 1.21 Upper QE PHE 21 - HB2 LEU 67 5.01 12 0.15 0.47 + ++*+ ++ +++ ++ # peak 571 # SUP 1.19 Upper HN LYS+ 66 - HB2 LEU 67 4.88 6 0.23 1.05 + ++* ++ # peak 25 # SUP 1.69 Upper HN LEU 74 - QG2 ILE 101 4.41 9 0.29 1.54 ++ + + +*++ + # peak 32 # SUP 1.89 Upper QD1 ILE 19 - HN MET 97 4.57 14 0.21 0.75 ++ +*++ ++ +++ +++ # peak 69 # SUP 3.71 Upper HN LYS+ 20 - HN MET 97 5.35 6 0.09 0.76 *++++ + # peak 73 # SUP 1.58 Upper HN ARG+ 22 - QG2 ILE 29 5.13 7 0.15 1.29 + *+ + +++ # peak 135 # SUP 1.65 Upper HG LEU 17 - HN THR 96 5.05 7 0.09 0.66 ++++ + *+ # peak 162 # SUP 3.00 Upper HN TRP 51 - HD2 PRO 52 4.09 19 0.36 0.65 +++++ +++++++++*++++ # peak 170 # SUP 3.04 Upper HA LEU 17 - HN THR 96 4.83 10 0.14 0.55 + ++ *+++ ++ + # peak 210 # SUP 2.94 Upper HN ALA 42 - HG LEU 43 3.85 8 0.09 0.33 + + + + + ++* # peak 233 # SUP 0.81 Upper QB ALA 91 - HN ALA 93 3.86 6 0.10 0.61 ++* + ++ # peak 290 # SUP 2.52 Upper HG2 GLU- 18 - HN LYS+ 113 4.54 10 0.16 0.56 + * ++ + ++ + + + # peak 395 # SUP 1.81 Upper HB3 ARG+ 53 - HN LYS+ 55 4.25 10 0.15 0.79 + ++++* + +++ # peak 413 # SUP 1.72 Upper HN LYS+ 81 - HG3 ARG+ 84 4.76 9 0.08 0.24 + + * ++++ + + # peak 707 # SUP 2.24 Upper HN THR 106 - HG2 LYS+ 110 3.99 7 0.08 0.28 ++ + ++* + # peak 718 # SUP 0.54 Upper HN GLU- 45 - QG2 VAL 62 4.50 14 0.19 0.55 + +++ + *++ ++++++ # peak 750 # SUP 2.19 Upper HN LYS+ 44 - HB3 LEU 67 4.93 9 0.18 0.78 ++ + ++++ *+ # peak 780 # SUP 0.89 Upper HN THR 39 - HG LEU 43 4.64 8 0.12 0.69 + +++* +++ # peak 807 # SUP 0.75 Upper HN SER 27 - HA ILE 48 4.77 13 0.20 0.46 ++ + ++ +++* + +++ # peak 817 # SUP 1.06 Upper HA2 GLY 26 - HN ASP- 28 3.93 16 0.21 0.45 +++++++ + ++ *++ +++ # peak 824 # SUP 1.60 Upper HN THR 38 - QG1 VAL 40 5.11 6 0.11 0.61 + + *++ + # peak 864 # SUP 1.42 Upper HN ASP- 82 - HG3 ARG+ 84 4.57 8 0.09 0.27 +++++ ++* # peak 907 # SUP 2.58 Upper HN ASN 57 - HA1 GLY 58 5.01 13 0.21 0.67 ++++ ++++ + ++* + # peak 942 # SUP 3.88 Upper QD1 ILE 48 - HN THR 61 5.20 16 0.19 0.48 +++++++++++ +* +++ # peak 1044 # SUP 1.77 Upper HB ILE 48 - HN GLY 58 5.50 14 0.14 0.39 +++++ +++*++ + + + # peak 1065 # SUP 0.69 Upper HE1 TRP 51 - HN GLY 58 5.37 8 0.13 0.44 ++ + + ++ + * # peak 1066 # SUP 0.63 Upper HE1 TRP 51 - HB3 ARG+ 53 4.92 7 0.09 0.42 + + + * +++ # peak 1117 # SUP 1.47 Upper HN LYS+ 20 - HA2 GLY 30 5.08 7 0.09 0.44 ++ + ++ * + # peak 1163 # SUP 1.43 Upper HN VAL 47 - HA ILE 48 5.19 15 0.17 0.27 ++ +++++ ++*+++ ++ # peak 1170 # SUP 4.24 Angle PSI ILE 19 124.00 144.00 7 5.05 16.02 + * ++ + + + Angle PHI LYS+ 20 204.00 242.00 12 6.36 15.28 ++* ++ + ++ +++ + Angle PSI PHE 21 106.00 132.00 6 4.42 12.64 + ++ *+ + Angle PSI LYS+ 32 137.00 157.00 7 3.36 7.99 + + ++ ++ * Angle PHI GLU- 45 283.00 303.00 8 5.00 15.02 + + +++++ * Angle PSI ARG+ 53 314.00 334.00 11 7.45 17.24 +++ ++++ *++ + Angle PSI THR 61 147.00 175.00 6 5.63 30.18 + ++* ++ Angle PHI VAL 62 289.00 309.00 6 4.73 23.66 + + +* + + Angle PSI VAL 65 92.00 130.00 8 4.46 11.91 + + ++*+ ++ Angle PSI LEU 67 135.00 155.00 20 11.83 19.57 +*++++++++++++++++++ Angle PHI ILE 68 227.00 253.00 16 12.01 19.72 ++++++*+ ++++++++ Angle PSI ILE 68 110.00 146.00 12 9.95 34.55 +++++ +++ +++* Angle PHI SER 69 218.00 274.00 16 15.08 34.11 ++ +++++ +++++ +++* Angle PHI ARG+ 84 239.00 303.00 6 3.67 10.89 + + * + ++ Angle PSI ALA 93 109.00 151.00 6 3.39 11.99 *++++ + Angle PHI VAL 94 245.00 279.00 19 10.27 16.34 +++ ++*+++++++++++++ Angle PSI THR 95 113.00 139.00 7 3.94 8.09 +++*+ ++ Angle PHI THR 96 246.00 294.00 7 3.80 15.28 ++ + + +*+ Angle PSI THR 96 116.00 146.00 16 11.59 25.41 ++++++ +++ +++ ++ +* Angle PHI MET 97 248.00 292.00 15 12.29 26.90 ++++++ + + +++ ++ *+ Angle PSI MET 97 120.00 166.00 19 15.35 32.93 ++++++++++++++*+++ + Angle PHI HIS+ 98 248.00 288.00 20 15.64 29.31 ++++++++++++++*+++++ Angle PSI HIS+ 98 121.00 149.00 20 22.17 31.18 ++++++*+++++++++++++ Angle PHI VAL 99 242.00 268.00 20 19.72 33.11 ++*+++++++++++++++++ Angle PSI VAL 99 121.00 143.00 18 19.41 48.14 +++++++++ +++++++* + Angle PHI ILE 100 227.00 273.00 14 14.49 41.87 + ++++ + ++++++*+ Angle PSI ILE 100 113.00 143.00 18 20.82 35.39 +++++*++ + +++++++++ Angle PHI ILE 101 252.00 274.00 18 19.94 47.45 +++*++++ + +++++++++ Angle PSI ILE 101 107.00 131.00 16 9.48 20.87 +++ ++ +++++ +++*++ Angle PHI GLN 102 231.00 287.00 6 3.92 14.70 + *++ + + Angle PSI GLN 102 122.00 152.00 11 5.95 12.52 * + ++++++ ++ + 79 violated distance constraints. 31 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 4.21 +/- 0.56 A (3.19..5.15 A) Average heavy atom RMSD to mean : 4.84 +/- 0.52 A (4.01..5.65 A)