Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 19.82 65 19.9 1.13 9 15.0 0.38 27 446.8 23.73 2 21.18 68 21.7 0.78 16 19.7 0.39 34 471.8 21.34 3 22.23 76 22.9 1.07 14 21.5 0.27 31 485.7 23.66 4 22.63 67 22.4 1.17 19 18.5 0.33 27 445.0 22.74 5 23.39 73 23.8 1.33 13 18.5 0.31 32 469.9 24.66 6 23.44 79 25.3 0.85 14 18.6 0.42 37 489.5 23.39 7 23.55 67 22.1 1.05 15 20.8 0.60 33 469.1 25.72 8 23.66 75 24.2 0.83 18 20.0 0.39 31 469.8 23.47 9 24.27 76 24.4 0.95 12 21.2 0.34 37 494.0 25.39 10 24.50 59 20.0 0.89 14 18.3 0.39 34 523.2 24.35 11 24.81 64 21.7 1.33 15 22.8 0.49 35 485.6 20.43 12 25.00 73 24.3 1.11 17 20.4 0.46 29 508.8 24.69 13 25.13 72 23.5 0.83 18 22.9 0.42 42 588.2 23.64 14 25.36 62 21.5 1.13 21 20.5 0.43 39 537.7 27.61 15 25.38 69 22.2 0.98 21 20.3 0.37 33 518.0 26.87 16 25.51 63 23.9 1.24 13 20.5 0.46 34 469.4 20.62 17 25.64 75 25.9 0.82 14 18.3 0.32 39 544.4 26.20 18 25.98 71 25.2 0.87 16 22.6 0.38 38 515.0 24.67 19 26.79 84 29.1 1.25 19 23.8 0.46 28 445.9 21.08 20 27.08 75 23.7 0.96 22 24.6 0.42 32 504.4 28.26 Ave 24.27 71 23.4 1.03 16 20.4 0.40 34 494.1 24.13 +/- 1.78 6 2.1 0.17 3 2.2 0.07 4 35.7 2.15 Min 19.82 59 19.9 0.78 9 15.0 0.27 27 445.0 20.43 Max 27.08 84 29.1 1.33 22 24.6 0.60 42 588.2 28.26 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 HB3 LEU 67 - QD1 LEU 74 5.03 12 0.15 0.43 ++ +++ * + +++ + + # peak 57 # SUP 3.02 Upper QG2 VAL 94 - HA THR 106 4.49 11 0.17 0.43 + + + + +*+++ ++ # peak 110 # SUP 1.50 HA ALA 91 - QG2 VAL 94 # SUP 0.84 Upper QE PHE 21 - QD1 LEU 43 5.20 6 0.08 0.43 + + * ++ + # peak 168 # SUP 3.13 Upper HZ PHE 21 - QD1 LEU 43 4.73 14 0.20 0.49 ++ ++++ +++ ++*++ # peak 169 # SUP 1.84 QD PHE 21 - QD1 LEU 43 # SUP 2.95 Upper QD1 LEU 43 - HB2 LEU 67 4.23 12 0.14 0.40 ++ + + +++ +++ +* # peak 214 # SUP 4.46 Upper QD1 LEU 43 - HG LEU 67 4.38 6 0.09 0.50 ++ + ++ * # peak 266 # SUP 1.71 Upper QD1 ILE 29 - HE3 TRP 51 5.00 7 0.09 0.56 +++ * ++ + # peak 977 # SUP 2.49 Upper HA SER 85 - HB2 PRO 86 3.92 20 0.75 0.77 ++++++++++++*+++++++ # peak 991 # SUP 4.80 HA SER 85 - HB3 PRO 86 # SUP 4.66 Upper HA SER 85 - HA PRO 86 3.57 20 0.54 0.76 ++++++++++++++++*+++ # peak 1014 # SUP 2.32 HA GLU- 109 - HA LYS+ 111 # SUP 0.33 Upper QD1 ILE 19 - HB3 MET 97 3.57 17 0.56 1.05 ++++++*++ +++++ +++ # peak 1114 # SUP 2.81 Upper HA LEU 90 - HG2 LYS+ 110 3.78 15 0.16 0.31 +++ ++++++ ++++ + * # peak 1152 # SUP 2.07 HA LEU 90 - HG3 LYS+ 110 # SUP 1.14 Upper QD1 ILE 101 - HA GLN 102 3.46 20 0.50 1.13 *+++++++++++++++++++ # peak 1262 # SUP 3.50 Upper QG1 VAL 99 - QD1 ILE 101 4.05 17 0.33 0.78 +++++++ + ++++ +*+++ # peak 1274 # SUP 0.31 HG13 ILE 100 - QD1 ILE 101 # SUP 1.56 Upper HB3 LEU 67 - HB ILE 68 4.48 19 0.41 0.69 ++++++++++++++++++* # peak 1365 # SUP 4.22 Upper HE2 LYS+ 20 - HG13 ILE 100 4.94 6 0.07 0.33 + + +*++ # peak 1665 # SUP 1.49 Upper QD1 ILE 19 - HE2 LYS+ 20 5.01 12 0.13 0.41 +++++ + +++*++ # peak 1670 # SUP 2.04 HG12 ILE 19 - HE2 LYS+ 20 # SUP 3.06 Upper HB3 PRO 31 - HA ILE 68 4.90 20 0.46 0.99 +++++++++++++++*++++ # peak 1893 # SUP 1.50 Upper QG2 THR 95 - HB3 MET 97 5.08 7 0.09 0.31 +++ ++ + * # peak 1920 # SUP 1.27 QG2 THR 96 - HB3 MET 97 # SUP 1.56 Upper HG13 ILE 68 - HB3 MET 97 5.07 7 0.09 0.42 + + + + *+ + # peak 1921 # SUP 1.70 QG2 VAL 87 - HB3 MET 97 # SUP 1.06 Upper HB3 LYS+ 72 - QG1 VAL 94 4.05 15 0.20 0.50 +++ + +++*+++ ++++ # peak 1934 # SUP 4.16 HB3 LYS+ 72 - QB ALA 93 # SUP 1.42 Upper HB2 PRO 86 - HG3 PRO 116 2.86 7 0.06 0.23 + + + ++ + * # peak 2048 # SUP 1.86 Upper QG2 THR 24 - HB2 PRO 116 4.31 18 0.33 0.85 + ++++ ++*++++++++++ # peak 2055 # SUP 0.55 HB3 LEU 23 - HB2 PRO 116 # SUP 0.22 Upper HA PRO 86 - HB2 PRO 116 4.41 7 0.07 0.30 ++ + + *++ # peak 2064 # SUP 1.58 Upper HB2 PRO 104 - HD2 PRO 112 5.17 7 0.08 0.23 *+ + + + + + # peak 2071 # SUP 0.75 Upper HB3 GLU- 18 - HB3 GLN 102 3.49 11 0.10 0.27 ++++ *++ +++ + # peak 2146 # SUP 1.50 Upper HB3 GLN 102 - HA ALA 103 4.12 9 0.11 0.31 + ++ +++ ++ * # peak 2157 # SUP 1.72 HA ILE 101 - HB3 GLN 102 # SUP 1.63 Upper HB VAL 47 - QG2 ILE 48 5.01 13 0.17 0.41 + + +++++ +* ++++ # peak 2170 # SUP 4.40 HB VAL 47 - HG LEU 74 # SUP 0.33 Upper HB2 TRP 51 - HD2 PRO 52 4.19 6 0.08 0.36 + * ++ + + # peak 2274 # SUP 3.44 Upper HG13 ILE 68 - HB3 MET 97 4.83 10 0.13 0.48 +++ ++ ++ * + + # peak 2466 # SUP 1.70 HB2 LEU 67 - HG12 ILE 68 # SUP 3.46 HB2 LEU 67 - HG13 ILE 68 # SUP 3.70 HG12 ILE 68 - HB3 MET 97 # SUP 1.38 Upper HG13 ILE 19 - HA ILE 68 5.17 15 0.28 0.65 ++++++++++ + + * ++ # peak 2485 # SUP 2.44 Upper HG3 PRO 104 - HD2 PRO 112 3.89 16 0.15 0.28 +++++++ +++++ + +*+ # peak 2538 # SUP 0.75 Upper HA LEU 43 - QD2 LEU 74 4.67 16 0.61 1.13 ++ +++++++ ++*++ + + # peak 2672 # SUP 0.78 Upper HB2 SER 69 - QD2 LEU 74 4.24 9 0.10 0.34 ++ +*++ + + + # peak 2673 # SUP 1.64 Upper HB2 LEU 67 - QD2 LEU 74 3.60 17 0.52 1.33 ++++++++++*++ ++ ++ # peak 2676 # SUP 2.18 Upper HB3 LEU 67 - QD2 LEU 74 4.39 11 0.15 0.38 ++ ++++ ++*+ + # peak 2677 # SUP 3.78 Upper QG1 VAL 99 - QD1 ILE 101 3.98 14 0.39 1.33 + ++*++ + ++++++ + # peak 3024 # SUP 0.31 QD1 LEU 23 - QG1 VAL 99 # SUP 1.64 Upper HD3 LYS+ 20 - HB2 ASP- 28 5.38 10 0.13 0.38 + + + ++ + +*+ + # peak 3327 # SUP 0.75 HB2 LYS+ 20 - HB2 ASP- 28 # SUP 2.05 HB3 LYS+ 20 - HB2 ASP- 28 # SUP 2.01 Upper HD3 LYS+ 20 - HB3 ASP- 28 5.50 14 0.18 0.39 ++*+++ ++ + +++ ++ # peak 3329 # SUP 0.75 HB2 LYS+ 20 - HB3 ASP- 28 # SUP 1.88 HB3 LYS+ 20 - HB3 ASP- 28 # SUP 1.92 Upper QD1 LEU 23 - QG2 VAL 99 3.94 9 0.10 0.24 + + ++ *++ + + # peak 3371 # SUP 2.34 QD1 LEU 23 - HG12 ILE 29 # SUP 0.80 QD1 LEU 23 - QG2 ILE 29 # SUP 0.14 Upper QD1 LEU 23 - HE3 TRP 51 5.50 9 0.11 0.53 + + +*+ + ++ + # peak 3381 # SUP 1.84 Upper QD2 LEU 23 - HB VAL 99 5.50 10 0.12 0.31 + +++ + *+ ++ + # peak 3392 # SUP 1.13 Upper QD2 LEU 17 - HA PRO 104 5.28 11 0.13 0.36 +++* + + + + +++ # peak 3424 # SUP 1.58 Upper HG2 PRO 31 - HA ILE 68 5.50 9 0.15 0.57 ++ ++ + +++ * # peak 3432 # SUP 1.50 Upper HA1 GLY 30 - HG2 LYS+ 32 5.50 9 0.11 0.44 *+ ++ + + +++ # peak 3457 # SUP 1.38 HD3 PRO 31 - HG2 LYS+ 32 # SUP 2.34 Upper HG12 ILE 19 - HB THR 95 5.50 11 0.12 0.37 ++ *++++++ + + # peak 3470 # SUP 0.71 Upper QG2 VAL 94 - HB THR 96 4.21 13 0.17 0.47 +++ ++* ++ ++ +++ # peak 3564 # SUP 2.13 QD1 ILE 19 - HB THR 96 # SUP 0.95 Upper HB2 LYS+ 20 - HG3 PRO 31 5.37 6 0.08 0.43 + + * + + + # peak 3637 # SUP 2.43 HB3 LYS+ 20 - HG3 PRO 31 # SUP 1.41 HB3 LYS+ 20 - HB ILE 29 # SUP 2.89 HB2 LYS+ 20 - HB ILE 29 # SUP 2.87 Upper HG3 GLU- 45 - HD2 PRO 86 5.24 16 0.22 0.63 +++ + +++ ++++ +++*+ # peak 3645 # SUP 1.30 HG3 GLU- 45 - HB2 SER 85 # SUP 0.63 HG2 GLU- 45 - HD2 PRO 86 # SUP 0.68 HG2 GLU- 45 - HD3 PRO 86 # SUP 1.24 HG2 GLU- 45 - HB2 SER 85 # SUP 0.80 Upper HG3 GLU- 18 - HA ALA 103 4.82 9 0.10 0.30 + +++ + + + *+ # peak 3651 # SUP 2.41 Upper HG2 GLU- 18 - HA GLN 102 5.39 6 0.13 0.76 + +* + + + # peak 3652 # SUP 1.36 HG2 GLU- 18 - HA ALA 33 # SUP 0.75 Upper HB ILE 48 - HD2 PRO 86 5.50 18 0.29 0.46 + ++++++++ ++++++*++ # peak 3673 # SUP 2.72 HB ILE 48 - HD3 PRO 86 # SUP 3.31 HB ILE 48 - HB2 SER 85 # SUP 1.82 Upper HN LEU 43 - HB ILE 68 5.42 6 0.06 0.41 ++ + + + * # peak 3695 # SUP 2.76 HB ILE 68 - HN LYS+ 72 # SUP 1.01 Upper QE PHE 21 - HB3 LEU 43 5.50 10 0.11 0.34 ++ +++ *+ ++ + # peak 3699 # SUP 2.50 QE PHE 21 - HB2 LEU 43 # SUP 2.30 Upper QD PHE 21 - HB3 LEU 43 5.50 6 0.08 0.34 + ++ *+ + # peak 3700 # SUP 1.86 HZ PHE 21 - HB3 LEU 43 # SUP 2.51 QD PHE 21 - HB2 LEU 43 # SUP 1.89 HZ PHE 21 - HB2 LEU 43 # SUP 2.19 Upper QD1 ILE 68 - HB3 MET 97 3.76 16 0.30 0.66 +++ ++ ++++++++++ * # peak 3797 # SUP 1.48 HB2 LEU 67 - QD1 ILE 68 # SUP 4.37 Upper HB3 ASP- 28 - QD1 ILE 29 5.50 12 0.16 0.44 ++++ *++ +++ + + # peak 3799 # SUP 3.85 Upper HB3 LYS+ 72 - QG1 VAL 94 3.94 9 0.09 0.24 ++ + + +* +++ # peak 3848 # SUP 4.16 HD3 LYS+ 72 - QG1 VAL 94 # SUP 2.00 QG1 VAL 94 - HG3 PRO 112 # SUP 1.45 Upper QG1 VAL 94 - HB3 PRO 112 3.90 9 0.11 0.37 + ++++ + * ++ # peak 3849 # SUP 3.07 Upper QG1 VAL 94 - HB THR 95 4.60 9 0.14 0.52 +++ +++ + +* # peak 3850 # SUP 1.81 HA1 GLY 92 - QG1 VAL 94 # SUP 0.42 Upper HB3 LYS+ 72 - QG2 VAL 94 3.93 19 0.32 0.80 +++++++++*+++++ ++++ # peak 3852 # SUP 5.40 Upper QB ALA 91 - QG2 VAL 94 4.10 13 0.18 0.51 *++++++ +++ + ++ # peak 3853 # SUP 2.08 Upper QG2 VAL 94 - HA THR 106 4.38 6 0.06 0.18 + + + * ++ # peak 3858 # SUP 1.50 HA ALA 91 - QG2 VAL 94 # SUP 0.84 HA LEU 90 - QG2 VAL 94 # SUP 0.39 Upper QD1 ILE 19 - QD PHE 34 4.05 18 0.63 1.24 +++ ++ ++++++++*++++ # peak 291 # SUP 2.76 HG12 ILE 19 - QD PHE 34 # SUP 1.80 Upper HD1 TRP 51 - HD2 PRO 52 4.74 14 0.29 0.70 +++++ + ++++ ++*+ # peak 525 # SUP 3.07 Upper HA LEU 74 - QE TYR 83 4.79 6 0.10 0.66 + + + + * + # peak 546 # SUP 1.86 Upper HA TYR 83 - QE TYR 83 4.98 13 0.33 0.75 ++++ * + +++ ++ ++ # peak 547 # SUP 2.16 Upper QD TYR 83 - HG3 ARG+ 84 4.66 16 0.20 0.35 +++++++*+ ++++++ + # peak 551 # SUP 2.79 HB3 LYS+ 81 - QD TYR 83 # SUP 0.75 Upper QG2 ILE 19 - QE PHE 34 4.80 11 0.14 0.44 + + + +++++ * + + # peak 561 # SUP 2.74 Upper QE PHE 34 - QD1 LEU 43 4.97 8 0.11 0.34 ++ +++ + + * # peak 562 # SUP 1.12 Upper QG2 ILE 19 - QD PHE 34 5.10 14 0.34 0.70 + ++ *++ +++++ +++ # peak 563 # SUP 2.40 Upper HB2 LEU 17 - QE PHE 34 4.33 10 0.29 0.91 + +++++ +*++ # peak 569 # SUP 2.22 HG3 LYS+ 20 - QE PHE 34 # SUP 1.07 Upper HA GLU- 18 - HN GLN 102 5.33 14 0.20 0.50 + +++++ +++++ + *+ # peak 45 # SUP 0.75 Upper QG2 VAL 94 - HN MET 97 4.68 8 0.07 0.26 + *+ + + + + + # peak 69 # SUP 1.34 QD1 ILE 19 - HN MET 97 # SUP 3.47 HG12 ILE 19 - HN MET 97 # SUP 2.86 Upper HN MET 97 - HA HIS+ 98 4.72 19 0.30 0.43 ++*++++++++++++ ++++ # peak 71 # SUP 1.57 Upper HN TRP 51 - HD2 PRO 52 4.18 16 0.25 0.48 + ++++++ +++++++ +* # peak 170 # SUP 3.06 Upper HN LEU 17 - HG2 GLU- 18 5.03 14 0.15 0.31 + ++ + ++ +++ +*+ ++ # peak 211 # SUP 4.83 Upper HB3 ARG+ 53 - HN LYS+ 55 4.35 14 0.15 0.62 ++++ * +++++++ ++ # peak 413 # SUP 1.87 Upper HN LYS+ 72 - QG2 VAL 94 4.72 14 0.26 0.65 + +++ ++++*++ + ++ # peak 445 # SUP 3.17 QD1 ILE 19 - HN LYS+ 72 # SUP 1.89 HG12 ILE 19 - HN LYS+ 72 # SUP 1.68 Upper HN LEU 90 - HG2 LYS+ 110 4.02 13 0.21 0.54 +*++++ ++ +++ + + # peak 491 # SUP 1.67 HN LEU 90 - HG3 LYS+ 110 # SUP 0.71 Upper HN LEU 90 - HA LYS+ 113 5.42 11 0.13 0.39 +++ + +++ * ++ + # peak 497 # SUP 1.59 Upper HN LEU 17 - HN LYS+ 32 5.05 15 0.23 0.61 ++++++++ +++++ *+ # peak 531 # SUP 0.97 Upper QD2 LEU 90 - HN LYS+ 110 4.20 10 0.10 0.44 + ++ ++*+ + ++ # peak 564 # SUP 1.06 Upper HN LEU 17 - HN PHE 34 5.27 11 0.20 0.58 + +++ ++ + ++ + * # peak 691 # SUP 2.44 Upper HN THR 46 - HB2 SER 85 5.50 9 0.11 0.36 ++ + + *+ ++ + # peak 716 # SUP 0.68 HN THR 46 - HD3 PRO 86 # SUP 1.06 Upper HG LEU 43 - HN GLU- 45 5.14 7 0.08 0.49 + + + + * + + # peak 752 # SUP 0.83 HN GLU- 45 - HB3 LEU 67 # SUP 0.75 Upper HN LYS+ 44 - HB3 LEU 67 5.04 17 0.22 0.44 + +++*+++++++++++ + # peak 780 # SUP 1.96 Upper HA1 GLY 26 - HN ASP- 28 4.02 15 0.31 0.84 ++ ++ +++ ++ ++++* + # peak 824 # SUP 2.26 HA2 GLY 26 - HN ASP- 28 # SUP 1.56 Upper HN GLU- 64 - HA VAL 65 5.21 7 0.08 0.30 +* + ++ + + # peak 892 # SUP 2.20 Upper HN SER 41 - HA ALA 42 5.06 14 0.16 0.30 ++ ++++++ + +++ + * # peak 934 # SUP 1.31 Upper HN THR 24 - HA ASP- 115 4.61 15 0.21 0.77 + ++++++*++ ++ +++ # peak 1091 # SUP 1.96 Upper HN LYS+ 20 - HA2 GLY 30 5.20 11 0.21 0.71 + + + *+ ++ + + ++ # peak 1163 # SUP 1.67 Angle PSI LEU 17 116.00 146.00 7 4.11 9.09 + + + * +++ Angle PHI LYS+ 20 204.00 242.00 7 3.10 10.73 ++ + * ++ + Angle PSI LYS+ 20 128.00 162.00 6 3.23 10.87 + *+ ++ + Angle PSI PHE 21 106.00 132.00 16 7.92 15.74 +++ ++* ++++++++++ Angle PHI ARG+ 22 225.00 267.00 12 5.25 12.28 ++ + + +++++* ++ Angle PHI ASP- 28 210.00 256.00 6 4.34 11.13 + + * +++ Angle PSI ASP- 28 127.00 157.00 15 8.89 17.64 + + ++++ +++*+++++ Angle PHI ILE 29 214.00 268.00 15 7.77 16.40 +++ +++++ +++*++ + Angle PSI ILE 29 109.00 149.00 6 3.13 9.66 + * + ++ + Angle PSI PRO 31 128.00 150.00 15 9.14 17.21 ++*+++ +++++ ++++ Angle PSI LYS+ 32 137.00 157.00 19 10.82 18.59 ++++++++ *++++++++++ Angle PHI ALA 33 246.00 278.00 10 8.03 18.91 ++ * ++ ++ ++ + Angle PSI ALA 33 120.00 148.00 10 9.03 28.26 + +++ +++ ++ * Angle PHI PHE 34 222.00 260.00 10 6.01 16.01 + +++ +*+ ++ + Angle PSI LEU 67 135.00 155.00 20 14.27 22.73 +++++++++++++++++++* Angle PHI ILE 68 227.00 253.00 20 12.99 21.63 ++++++++++++++++*+++ Angle PHI VAL 73 244.00 278.00 7 3.88 8.77 ++ +* + + + Angle PSI GLY 92 349.00 11.00 20 17.34 21.34 +*++++++++++++++++++ Angle PHI ALA 93 251.00 297.00 20 13.39 15.51 +++*++++++++++++++++ Angle PSI ALA 93 109.00 151.00 20 23.09 27.61 +++++++++++++*++++++ Angle PHI VAL 94 245.00 279.00 20 19.62 26.87 ++++++++++++++*+++++ Angle PSI VAL 94 119.00 147.00 19 9.67 13.96 ++*+++++++++++++++ + Angle PHI THR 95 219.00 273.00 18 7.50 12.26 +++++++++++++*+++ + Angle PSI THR 95 113.00 139.00 18 9.14 14.69 +++ ++++*++++++ ++++ Angle PSI THR 96 116.00 146.00 20 14.74 22.63 ++++++++++++++*+++++ Angle PHI MET 97 248.00 292.00 20 17.69 24.18 +++++++++++++*++++++ Angle PSI MET 97 120.00 166.00 8 4.63 12.74 +* +++ + + + Angle PHI HIS+ 98 248.00 288.00 12 5.01 10.60 ++ +++++ *++ ++ Angle PSI HIS+ 98 121.00 149.00 19 14.00 24.21 ++ ++++++++++*++++++ Angle PHI VAL 99 242.00 268.00 19 13.52 19.60 ++++++ *++++++++++++ Angle PSI VAL 99 121.00 143.00 20 16.24 21.47 ++++++++++++++++*+++ Angle PHI ILE 100 227.00 273.00 20 13.47 19.65 ++++++++++++*+++++++ Angle PSI ILE 100 113.00 143.00 19 11.41 23.57 +++ +++++++++++++++* Angle PHI ILE 101 252.00 274.00 20 12.31 17.82 ++++++++++++++++++*+ Angle PSI ILE 101 107.00 131.00 20 20.53 24.67 +++++++++++++++++*++ Angle PHI GLN 102 231.00 287.00 20 12.36 17.77 +++++++++++++*++++++ Angle PSI GLN 102 122.00 152.00 20 13.30 17.18 +++*++++++++++++++++ 91 violated distance constraints. 37 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 2.00 +/- 0.67 A (1.32..3.97 A) Average heavy atom RMSD to mean : 2.55 +/- 0.64 A (1.93..4.33 A)