Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 79.71 41 95.9 2.12 57 43.2 0.57 30 405.2 34.11 2 82.15 45 95.7 1.94 60 40.9 0.51 29 415.7 35.89 3 82.22 44 94.1 1.98 56 45.0 0.88 30 427.6 30.35 4 83.05 47 99.8 1.39 60 48.3 0.64 33 465.1 33.25 5 83.99 45 97.9 1.79 53 45.5 0.93 37 455.4 27.34 6 84.26 43 96.9 2.03 56 47.2 0.58 29 408.7 33.36 7 84.44 42 97.9 2.18 62 46.8 0.52 35 431.5 30.03 8 84.94 39 97.0 2.08 61 47.2 0.62 32 453.9 33.35 9 85.81 43 92.0 2.30 55 44.1 0.89 34 461.0 31.51 10 86.98 45 94.5 2.14 65 48.1 0.86 31 422.6 29.38 11 87.39 43 95.6 2.29 57 46.2 0.67 30 394.1 23.45 12 88.11 46 101.9 1.87 63 47.3 0.51 32 432.3 36.19 13 88.23 46 97.1 2.01 61 45.4 0.89 29 404.8 27.62 14 88.25 48 94.8 2.01 58 49.4 0.56 32 436.3 29.44 15 88.68 48 98.9 2.13 67 44.3 0.46 30 444.1 34.32 16 88.95 42 93.6 2.28 55 43.7 0.68 35 499.9 34.43 17 89.21 49 97.3 2.10 62 47.6 0.89 32 419.5 27.05 18 89.75 51 95.1 2.31 54 44.4 0.89 29 423.0 27.61 19 89.91 49 98.6 2.11 61 48.4 0.60 38 420.7 25.12 20 90.55 42 97.5 2.13 51 44.8 0.51 37 544.0 43.62 Ave 86.33 45 96.6 2.06 59 45.9 0.68 32 438.3 31.37 +/- 3.00 3 2.2 0.21 4 2.1 0.16 3 34.4 4.51 Min 79.71 39 92.0 1.39 51 40.9 0.46 29 394.1 23.45 Max 90.55 51 101.9 2.31 67 49.4 0.93 38 544.0 43.62 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HB3 SER 49 - HB2 GLU- 50 3.24 17 0.68 0.80 +++++++ ++ +++*+ +++ # peak 143 # SUP 1.66 HB3 GLU- 45 - HB3 SER 49 # SUP 0.30 Upper QG1 VAL 40 - HA ASN 76 3.23 20 1.57 2.31 +++++++++++++++++*++ # peak 1096 # SUP 2.91 Upper QD1 ILE 100 - QG2 ILE 101 2.40 20 1.24 1.76 +++++++++*++++++++++ # peak 1199 # SUP 3.96 Upper HB3 LEU 17 - HN ILE 19 3.80 8 0.56 1.12 + * + + + +++ # peak 1375 # SUP 6.16 Upper HA1 GLY 30 - HA PRO 31 3.69 20 0.66 0.70 ++++++++++*+++++++++ # peak 1455 # SUP 3.15 Upper HA GLU- 18 - HB ILE 19 3.82 20 1.78 2.18 ++++++*+++++++++++++ # peak 1522 # SUP 0.02 HA GLU- 18 - HB3 LEU 90 # SUP 0.02 HB ILE 19 - HB THR 39 # SUP 0.02 Upper HG3 LYS+ 60 - HB3 LYS+ 63 2.40 18 0.85 1.28 +++++ +*++++ +++++++ # peak 2021 # SUP 3.48 HG2 PRO 59 - HB3 LYS+ 63 # SUP 1.74 Upper HB3 GLU- 18 - QD PHE 34 3.61 12 0.67 1.15 + + *+ +++ + +++ + # peak 2120 # SUP 2.69 HB3 GLU- 18 - QE PHE 34 # SUP 2.55 HB3 GLU- 18 - HZ PHE 34 # SUP 1.73 HB3 GLU- 18 - HN ARG+ 84 # SUP 1.03 Upper QG1 VAL 80 - HB THR 95 3.77 19 1.00 1.31 +++++++++++++* +++++ # peak 2410 # SUP 1.02 QD1 LEU 67 - HB THR 95 # SUP 0.10 QG2 VAL 80 - HB THR 95 # SUP 0.02 Upper HD3 LYS+ 60 - QG1 VAL 65 3.61 15 0.71 0.98 ++ + ++ ++ +*++++++ # peak 2481 # SUP 1.29 QG2 ILE 48 - HD3 LYS+ 60 # SUP 1.90 HD3 LYS+ 60 - QG1 VAL 62 # SUP 0.78 Upper HA LYS+ 32 - HG3 PRO 86 3.49 9 0.56 1.13 ++ + *+ + + ++ # peak 2533 # SUP 1.48 HA GLN 102 - HG2 PRO 112 # SUP 1.45 HG2 PRO 116 - HA MET 118 # SUP 0.36 Upper HG2 PRO 116 - HB2 LYS+ 117 2.68 20 0.97 1.31 +*++++++++++++++++++ # peak 2570 # SUP 1.72 Upper HN LEU 43 - QD2 LEU 43 3.38 7 0.34 0.99 ++ + +* ++ # peak 2670 # SUP 6.59 Upper HG3 LYS+ 63 - QG1 VAL 65 3.65 9 0.44 1.32 + ++ ++ +*++ # peak 2706 # SUP 1.10 QG1 VAL 62 - HG3 LYS+ 63 # SUP 0.56 HG2 PRO 31 - QG2 VAL 94 # SUP 0.59 Upper HA PRO 59 - HG3 LYS+ 60 3.25 15 0.71 1.12 ++ + +*+++ +++ ++++ # peak 2718 # SUP 2.03 HG3 LYS+ 60 - HA GLU- 64 # SUP 1.74 Upper HA LEU 74 - HG2 PRO 112 4.13 10 0.61 1.06 *++++ +++ ++ # peak 3307 # SUP 1.08 HA LEU 74 - HB2 LYS+ 78 # SUP 0.02 Upper QD1 ILE 19 - HB THR 95 4.01 13 0.69 1.37 +* + ++++ + ++++ + # peak 3308 # SUP 2.90 Upper QD2 LEU 17 - HD3 ARG+ 84 4.10 13 0.64 0.91 +++ *+ + +++ ++ ++ # peak 3422 # SUP 1.20 QD2 LEU 17 - HB3 PHE 34 # SUP 1.11 Upper QD2 LEU 17 - HA ILE 29 3.85 10 0.62 0.93 ++++ +++* + + # peak 3424 # SUP 1.50 QD2 LEU 17 - HA ARG+ 84 # SUP 1.81 QD2 LEU 17 - HA VAL 94 # SUP 0.66 QD2 LEU 17 - HA SER 85 # SUP 0.94 Upper QD2 LEU 17 - HG13 ILE 19 3.18 6 0.43 1.02 + + + ++ * # peak 3427 # SUP 0.60 QD2 LEU 17 - HG3 ARG+ 84 # SUP 1.13 Upper QD1 LEU 17 - HD3 ARG+ 84 4.05 8 0.48 1.39 * + + + + ++ + # peak 3458 # SUP 1.59 QD1 LEU 17 - HB3 PHE 34 # SUP 0.56 QG2 VAL 40 - HD3 ARG+ 84 # SUP 0.47 Upper HN ILE 68 - HG13 ILE 68 3.83 6 0.29 0.74 + + + + *+ # peak 3489 # SUP 6.40 Upper HG LEU 17 - HN GLU- 18 4.13 13 0.62 1.00 ++ + ++++ +++++* # peak 3499 # SUP 7.11 HN GLU- 10 - HG LEU 17 # SUP 0.44 Upper HA ILE 101 - HB3 GLN 102 4.00 6 0.48 0.81 + ++ + * + # peak 3513 # SUP 2.95 Upper HB3 GLN 102 - HN ALA 103 3.35 8 0.54 0.78 ++ + + + + * + # peak 3532 # SUP 2.83 Upper QB ALA 11 - HD3 PRO 31 3.81 8 0.44 0.76 ++ +++ + *+ # peak 3768 # SUP 1.32 HB3 LEU 17 - HD3 PRO 31 # SUP 0.63 Upper HN VAL 99 - QD1 ILE 100 4.43 9 0.58 0.96 +++ +++ * + + # peak 3785 # SUP 3.65 Upper HB2 GLU- 18 - QG1 VAL 94 2.84 8 0.53 1.58 ++ + ++ + *+ # peak 3849 # SUP 6.05 HB2 PRO 86 - QG1 VAL 94 # SUP 1.23 Upper QG1 VAL 40 - HB2 LEU 74 3.22 6 0.32 0.88 + * + +++ # peak 3869 # SUP 3.72 QG1 VAL 40 - HB2 LEU 43 # SUP 0.75 Upper HA VAL 65 - HA GLN 102 3.69 20 1.03 1.25 +++++++++++*++++++++ # peak 3882 # SUP 0.98 HA VAL 65 - HA ILE 100 # SUP 0.24 HA LYS+ 32 - HA VAL 87 # SUP 0.79 Upper HB3 PHE 21 - HB ILE 29 4.12 7 0.51 0.84 + + + + +* + # peak 3896 # SUP 2.48 HB3 PHE 21 - HB2 LEU 23 # SUP 1.60 Upper HB2 GLN 16 - HN ILE 19 3.98 20 1.14 1.54 ++++++++++*+++++++++ # peak 4030 # SUP 0.99 Upper HB3 LEU 17 - QD1 ILE 19 3.97 10 0.56 1.02 ++++ + ++* ++ # peak 4033 # SUP 3.23 HB3 LEU 17 - HG12 ILE 19 # SUP 3.21 HB3 LEU 17 - QG2 VAL 94 # SUP 0.28 Upper HA ARG+ 84 - HN THR 95 2.98 6 0.37 0.87 + + +* + + # peak 4162 # SUP 0.75 HA SER 85 - HN THR 95 # SUP 0.20 HN VAL 62 - HA GLU- 64 # SUP 2.02 HN SER 69 - HA GLU- 75 # SUP 0.57 HN PHE 34 - HA SER 85 # SUP 0.02 Upper HA ARG+ 22 - HA ASP- 28 3.56 16 0.72 0.91 ++++ +++* + +++++++ # peak 4177 # SUP 0.75 Upper HB2 PRO 52 - HN LYS+ 55 4.53 20 1.05 1.16 +++++++++++++*++++++ # peak 4243 # SUP 2.30 Upper HA LYS+ 32 - HB3 PRO 86 2.97 11 0.60 0.98 + + ++ +*++ ++ + # peak 4272 # SUP 1.47 HB2 GLU- 64 - HA GLN 102 # SUP 0.20 Upper HA LYS+ 32 - HB2 PRO 86 3.23 6 0.54 0.78 + + + ++ * # peak 4273 # SUP 2.92 Upper QD2 LEU 17 - HD3 ARG+ 84 4.16 16 0.86 1.64 ++++++ +++ +++*+++ # peak 4309 # SUP 1.20 HD3 ARG+ 84 - QG1 VAL 94 # SUP 0.55 Upper QG2 ILE 19 - HN THR 95 4.35 8 0.44 0.94 + +++ +* + + # peak 4334 # SUP 6.14 QG2 ILE 19 - HN PHE 34 # SUP 3.02 Upper HB3 LYS+ 63 - HA GLU- 64 3.37 9 0.64 1.03 + +++ +* +++ # peak 4362 # SUP 3.51 HA PRO 59 - HB3 LYS+ 63 # SUP 1.62 HB2 LYS+ 117 - HA ASN 119 # SUP 0.52 Upper HN MET 97 - HA HIS+ 98 3.79 20 1.01 1.15 +++++++++++++*++++++ # peak 71 # SUP 1.65 Upper HG2 LYS+ 32 - HN ALA 33 4.36 6 0.49 0.91 + * + ++ + # peak 146 # SUP 3.78 Upper HN ILE 19 - QB ALA 33 4.45 15 0.65 0.86 +++ * +++ + +++++++ # peak 166 # SUP 4.12 HN ILE 19 - HG3 LYS+ 32 # SUP 0.84 HN LEU 17 - HG3 LYS+ 32 # SUP 0.41 HN LEU 17 - QB ALA 33 # SUP 1.64 Upper HN GLU- 75 - HG2 PRO 112 4.12 19 1.46 2.10 +++++*+++++++++++++ # peak 349 # SUP 1.50 HN GLU- 75 - HB2 TYR 83 # SUP 0.02 Upper HG3 ARG+ 53 - HN LYS+ 55 3.49 19 0.71 0.96 +++++++ +++++++*++++ # peak 413 # SUP 2.97 HN LYS+ 55 - HD3 PRO 59 # SUP 0.75 Upper HN LYS+ 32 - HA ALA 33 3.56 20 0.88 1.12 ++++++++++*+++++++++ # peak 526 # SUP 1.89 Upper HA2 GLY 30 - HN LYS+ 32 4.17 20 0.82 1.00 +++++*++++++++++++++ # peak 530 # SUP 3.03 HA LYS+ 20 - HN LYS+ 32 # SUP 0.63 Upper HN ILE 19 - HN PHE 34 4.10 20 1.33 1.68 +++++++*++++++++++++ # peak 691 # SUP 3.42 HN LEU 17 - HN PHE 34 # SUP 0.13 Upper HG LEU 43 - HN LYS+ 81 3.28 20 1.28 1.62 +++++++++++++*++++++ # peak 718 # SUP 1.16 HG3 LYS+ 78 - HN LYS+ 81 # SUP 2.50 Upper HN GLU- 50 - HD3 LYS+ 55 3.75 19 0.76 1.24 +++++++ ++++*+++++++ # peak 727 # SUP 0.60 HN GLU- 50 - HG2 PRO 52 # SUP 1.18 HB2 GLN 16 - HN GLU- 50 # SUP 0.02 Upper HN GLY 30 - HN LYS+ 32 5.03 20 1.08 1.35 ++++++++++*+++++++++ # peak 919 # SUP 2.09 Upper HB ILE 48 - HN GLU- 50 3.76 20 0.73 0.90 ++++++++++++*+++++++ # peak 1271 # SUP 2.08 HB2 LEU 17 - HN GLU- 50 # SUP 1.03 HN GLU- 50 - HD3 PRO 59 # SUP 0.54 Angle PHI LEU 17 229.00 273.00 12 5.66 14.04 ++ + +++++ * ++ + Angle PSI LEU 17 116.00 146.00 16 8.83 21.30 ++ + +++++++++ +++* Angle PSI ILE 19 124.00 144.00 11 7.76 20.77 ++ + + + +++++* Angle PHI LYS+ 20 204.00 242.00 17 21.60 43.62 ++ +++++ +++++++++* Angle PSI LYS+ 20 128.00 162.00 16 10.00 22.54 +++ * ++++ +++++++ + Angle PSI PHE 21 106.00 132.00 11 4.94 10.91 ++ + ++ + +++ +* Angle PHI ARG+ 22 225.00 267.00 18 7.43 15.37 ++++++*+++ ++ ++++++ Angle PSI ASP- 28 127.00 157.00 19 6.88 10.44 *+++++++++ +++++++++ Angle PSI ILE 29 109.00 149.00 18 8.94 16.31 +++++*++++++++++ ++ Angle PSI PRO 31 128.00 150.00 20 28.53 34.11 *+++++++++++++++++++ Angle PHI LYS+ 32 205.00 253.00 19 19.71 28.13 ++++++++++ ++++++++* Angle PHI PHE 34 222.00 260.00 20 12.93 20.94 +++++++++++++*++++++ Angle PHI VAL 40 282.00 302.00 10 4.70 8.88 +++ * + + ++++ Angle PHI GLU- 45 283.00 303.00 11 5.17 15.11 *+++ ++ +++ + + Angle PHI VAL 47 286.00 306.00 13 6.25 10.21 + ++ + ++ +++ +++* Angle PHI TRP 51 251.00 281.00 7 4.76 10.67 + + + +* ++ Angle PSI TRP 51 110.00 138.00 20 9.08 12.19 +*++++++++++++++++++ Angle PHI GLU- 54 256.00 286.00 20 9.37 13.93 +++++++++++++++*++++ Angle PHI THR 61 232.00 276.00 17 9.21 17.13 +++++++*++ +++++++ Angle PSI THR 61 147.00 175.00 16 7.91 12.45 + +++* +++ +++ +++++ Angle PSI VAL 62 316.00 336.00 17 9.18 14.93 +++++ ++++++ +* ++++ Angle PHI VAL 65 225.00 259.00 18 12.65 28.29 ++*++++ +++ ++++++++ Angle PSI LEU 67 135.00 155.00 7 3.41 7.84 + * + +++ + Angle PHI ILE 68 227.00 253.00 12 5.13 9.40 +++++ ++ + +*+ + Angle PSI THR 79 148.00 174.00 6 3.92 11.35 + ++ +* + Angle PHI VAL 80 284.00 304.00 12 5.33 12.25 ++*++ ++++ + ++ Angle PSI VAL 80 313.00 333.00 12 7.31 15.96 ++++ + + +++ ++ * Angle PHI ARG+ 84 239.00 303.00 16 8.57 18.09 +++++++ +++ ++*+++ Angle PHI SER 85 256.00 276.00 20 22.58 36.19 +++++++++++*++++++++ Angle PSI GLY 92 349.00 11.00 10 5.22 18.25 ++ ++ + *+ + ++ Angle PHI ALA 93 251.00 297.00 8 4.12 12.54 + + + ++ + +* Angle PSI ALA 93 109.00 151.00 8 5.20 17.39 + + +*++ + + Angle PSI VAL 94 119.00 147.00 15 10.58 22.57 ++ + +++++++++++ * Angle PHI THR 95 219.00 273.00 14 7.92 18.28 ++ + +++* ++++++ + Angle PSI THR 96 116.00 146.00 6 2.88 16.00 + + + + + * Angle PHI MET 97 248.00 292.00 18 7.83 14.78 ++++++++++*++ +++++ Angle PSI VAL 99 121.00 143.00 11 4.60 9.06 + *+ ++ +++ + ++ Angle PSI GLN 102 122.00 152.00 13 5.87 14.24 +++++++* + ++ ++ 53 violated distance constraints. 38 violated angle constraints. RMSDs for residues 16..108: Average backbone RMSD to mean : 1.58 +/- 0.45 A (1.10..2.72 A) Average heavy atom RMSD to mean : 2.01 +/- 0.40 A (1.55..2.98 A)