Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 28.65 62 28.1 1.35 20 18.4 0.41 21 358.7 29.02 2 29.63 73 28.9 1.10 26 27.7 0.59 26 350.1 18.37 3 31.71 60 25.9 1.79 27 21.5 0.38 23 382.0 33.40 4 31.82 71 32.0 1.56 14 19.1 0.43 30 382.4 23.43 5 32.35 77 31.3 1.35 24 24.5 0.66 28 379.2 23.92 6 33.78 72 31.8 1.44 35 28.8 0.57 25 349.3 20.49 7 33.78 65 30.4 1.41 34 26.1 0.65 30 335.7 19.11 8 34.54 77 31.8 1.46 17 19.9 0.49 23 388.5 42.94 9 34.55 51 28.3 1.61 31 24.4 0.59 24 342.9 19.41 10 34.81 73 32.2 1.50 23 24.4 0.62 26 377.4 29.81 11 35.23 71 30.3 1.28 22 22.9 0.59 27 443.6 27.76 12 35.35 69 31.4 1.43 38 29.2 0.54 22 327.1 30.65 13 36.04 70 31.8 1.76 24 23.5 0.60 36 437.9 22.22 14 36.06 71 31.2 2.20 35 26.6 0.86 22 378.5 22.50 15 36.34 71 32.4 1.82 20 20.6 0.44 27 397.4 35.12 16 36.81 75 30.5 1.56 27 28.2 0.47 34 461.9 25.43 17 36.96 70 33.0 1.59 29 26.0 0.50 19 367.1 23.84 18 37.35 67 31.4 1.48 27 22.1 0.77 29 400.3 37.03 19 37.57 69 32.5 1.55 29 27.6 0.62 27 345.1 21.78 20 37.62 83 35.0 1.63 30 26.3 0.55 31 435.8 23.20 Ave 34.55 70 31.0 1.54 27 24.4 0.57 27 382.0 26.47 +/- 2.52 7 2.0 0.23 6 3.2 0.12 4 37.2 6.47 Min 28.65 51 25.9 1.10 14 18.4 0.38 19 327.1 18.37 Max 37.62 83 35.0 2.20 38 29.2 0.86 36 461.9 42.94 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 HA LYS+ 72 - QG2 VAL 73 5.29 8 0.08 0.19 + +* + + + ++ # peak 106 # SUP 1.94 Upper QG2 VAL 94 - HN THR 96 4.41 7 0.09 0.50 * + + + + + + # peak 157 # SUP 3.07 Upper HA VAL 73 - HN VAL 94 3.91 15 0.17 0.51 +++++ *+++++++ + + # peak 287 # SUP 5.10 Upper HA VAL 73 - HB3 GLU- 75 4.26 16 0.26 0.58 +++ +++++* + ++++++ # peak 301 # SUP 3.08 HA VAL 73 - HB3 PRO 104 # SUP 0.91 Upper HA VAL 73 - HG LEU 74 4.21 11 0.44 1.18 ++ ++ + ++ ++ +* # peak 425 # SUP 4.70 QD1 ILE 68 - HA VAL 73 # SUP 0.51 Upper HA VAL 73 - HA VAL 94 3.85 8 0.20 0.82 +++ + +* + + # peak 526 # SUP 2.99 Upper HD3 PRO 52 - QB ALA 103 3.78 8 0.11 0.53 +*++ + + + + # peak 719 # SUP 5.64 HA LEU 17 - QB ALA 103 # SUP 0.78 Upper HD3 PRO 52 - QG2 ILE 101 4.86 6 0.08 0.30 *+ + + + + # peak 760 # SUP 3.34 Upper HB VAL 99 - QG2 ILE 100 3.96 8 0.12 0.80 + * + + ++ + + # peak 781 # SUP 1.29 Upper HD3 PRO 52 - HA ARG+ 53 4.15 20 0.62 1.10 ++++++*+++++++++++++ # peak 938 # SUP 4.78 HA ARG+ 53 - HB3 GLU- 54 # SUP 1.70 Upper QG2 ILE 48 - HA TRP 51 4.69 12 0.21 0.62 + ++*+ ++++ + ++ # peak 952 # SUP 0.75 QG2 ILE 48 - HD3 PRO 52 # SUP 1.79 Upper QG2 ILE 48 - HB3 LEU 67 4.70 7 0.17 1.15 ++ + + ++ * # peak 955 # SUP 2.09 QG2 ILE 48 - QB ALA 70 # SUP 1.74 QG2 ILE 48 - HG3 PRO 52 # SUP 0.91 Upper HA LEU 23 - QD1 ILE 29 5.10 6 0.11 0.50 + ++ * + + # peak 988 # SUP 1.51 QG1 VAL 13 - HD3 PRO 52 # SUP 1.06 Upper HA SER 85 - HB2 PRO 86 4.10 17 0.32 0.52 ++++++++++++*+++ + # peak 991 # SUP 3.16 HA SER 85 - HB3 PRO 86 # SUP 4.42 HA GLU- 56 - HA1 GLY 58 # SUP 1.93 Upper HA VAL 73 - HA GLU- 75 3.74 20 0.52 0.59 +++++++++++++++*++++ # peak 1014 # SUP 3.26 HA SER 85 - HA PRO 86 # SUP 1.91 Upper HN LEU 17 - QD1 ILE 19 5.41 14 0.25 0.53 +*+ ++++++++ + + + # peak 1106 # SUP 1.47 QD1 ILE 19 - HN PHE 21 # SUP 2.36 Upper HD3 PRO 52 - QD1 ILE 68 5.29 14 0.39 1.31 ++ ++ *+++ +++ +++ # peak 1113 # SUP 4.98 Upper HB3 GLU- 18 - QD1 ILE 19 3.74 10 0.11 0.30 ++ +*++ ++ ++ # peak 1114 # SUP 2.41 HB2 GLU- 18 - QD1 ILE 19 # SUP 2.71 Upper QD1 ILE 48 - HD3 PRO 52 4.94 11 0.23 0.91 + + *++++++++ # peak 1132 # SUP 2.68 Upper HN GLU- 10 - HA ALA 11 4.55 20 0.34 0.37 ++++++++++++*+++++++ # peak 1231 # SUP 1.90 Upper HD3 PRO 52 - QD1 ILE 101 4.99 10 0.12 0.44 + +++ + +* + ++ # peak 1268 # SUP 5.11 HA GLU- 54 - QD1 ILE 101 # SUP 0.58 Upper HD3 PRO 52 - HD3 PRO 104 3.44 16 0.45 1.01 *+ + +++++++++++ ++ # peak 1325 # SUP 4.86 Upper HB3 LEU 67 - HG LEU 74 4.69 12 0.43 1.08 + +*++ ++ +++++ # peak 1365 # SUP 6.93 Upper HB2 LEU 17 - HD3 PRO 52 4.05 17 0.53 1.24 +++ ++++ +++*++++ ++ # peak 1396 # SUP 5.34 Upper HD3 PRO 52 - HB ILE 68 4.68 18 0.52 1.28 + ++++++++*+ +++++++ # peak 1694 # SUP 6.65 Upper HD3 PRO 52 - QG2 ILE 101 4.25 13 0.24 0.66 + ++ +++ +++* +++ # peak 1711 # SUP 3.34 HD3 PRO 52 - HG LEU 67 # SUP 4.12 QG2 ILE 48 - HD3 PRO 52 # SUP 1.79 Upper HG13 ILE 48 - HD3 PRO 52 5.28 16 0.28 0.73 ++++++ +++*++ ++ ++ # peak 1807 # SUP 1.79 Upper HD3 PRO 52 - HN GLU- 54 5.24 13 0.37 0.86 + ++++ + ++ +++* + # peak 2244 # SUP 4.02 Upper HD3 PRO 52 - HG LEU 74 2.40 20 1.18 1.63 +++++++++++++++++++* # peak 2391 # SUP 4.43 HD3 PRO 52 - HB3 LEU 67 # SUP 4.61 Upper HD3 PRO 52 - HG13 ILE 68 5.06 8 0.20 0.69 + + ++ + * + + # peak 2466 # SUP 5.14 HB2 LEU 67 - HG13 ILE 68 # SUP 2.58 HB3 LEU 17 - HG13 ILE 68 # SUP 2.43 HD3 PRO 52 - HG12 ILE 68 # SUP 4.97 HB2 LEU 67 - HG12 ILE 68 # SUP 2.34 Upper HG13 ILE 68 - HG LEU 74 4.11 12 0.21 0.68 +++++++ + * +++ # peak 2497 # SUP 5.22 HG12 ILE 68 - HG LEU 74 # SUP 4.07 QD1 LEU 67 - HG LEU 74 # SUP 6.91 Upper QG2 VAL 94 - HB THR 96 4.40 9 0.13 0.51 *++ + + + ++ + # peak 2501 # SUP 1.32 Upper HB THR 96 - HA MET 97 5.45 10 0.15 0.43 + ++* + + + +++ # peak 2508 # SUP 0.71 Upper QD2 LEU 67 - HG LEU 74 4.14 8 0.13 0.67 + *+ + ++ ++ # peak 2526 # SUP 7.28 QD2 LEU 67 - HB ILE 68 # SUP 2.97 Upper HG3 ARG+ 84 - HA SER 85 5.07 8 0.13 0.45 ++ * + + + ++ # peak 2535 # SUP 1.05 Upper HD3 PRO 52 - HG12 ILE 101 4.78 16 0.46 1.00 * ++++ ++ +++++++ ++ # peak 2557 # SUP 1.93 HG3 ARG+ 53 - HG12 ILE 101 # SUP 2.82 Upper HD3 PRO 52 - HG3 ARG+ 53 3.85 15 0.32 0.78 +++++ ++ + ++ ++*++ # peak 2570 # SUP 4.22 Upper HG2 LYS+ 66 - HG LEU 74 3.66 6 0.05 0.20 + + * + + + # peak 2571 # SUP 5.52 HD3 PRO 52 - HG LEU 74 # SUP 4.43 HD3 LYS+ 66 - HG LEU 74 # SUP 5.02 Upper HG3 PRO 52 - HG3 ARG+ 53 4.32 11 0.37 1.12 +++++ +++ + +* # peak 2574 # SUP 1.31 HG3 ARG+ 53 - HG LEU 74 # SUP 1.48 Upper HG LEU 17 - HG LEU 74 4.04 16 0.62 1.47 ++++ +++*++++ ++ ++ # peak 2630 # SUP 3.09 Upper QD1 LEU 17 - HD3 PRO 52 4.46 8 0.10 0.72 * + + + + + ++ # peak 2698 # SUP 6.91 Upper QD2 LEU 23 - HN ILE 29 5.12 6 0.09 0.39 ++ + +* + # peak 2865 # SUP 1.78 Upper HA ASN 15 - QD2 LEU 23 5.38 9 0.13 0.41 + * + ++ ++++ # peak 2866 # SUP 2.45 QD2 LEU 23 - HD3 PRO 52 # SUP 2.82 Upper QG1 VAL 99 - QD1 ILE 101 4.17 8 0.11 0.41 * ++ ++++ + # peak 3024 # SUP 1.06 Upper HG3 ARG+ 53 - QG2 ILE 101 4.17 14 0.28 0.81 ++++ ++ + +*++ +++ # peak 3304 # SUP 2.45 HD3 PRO 52 - QG2 ILE 101 # SUP 3.34 Upper HG12 ILE 48 - HB3 LEU 67 4.50 12 0.20 0.59 ++ ++++ *+ + +++ # peak 3346 # SUP 1.37 HG13 ILE 48 - HB3 LEU 67 # SUP 1.79 HG12 ILE 48 - QB ALA 70 # SUP 1.58 HG13 ILE 48 - QB ALA 70 # SUP 1.69 Upper HG2 GLN 16 - QD1 LEU 23 4.84 16 0.35 0.98 +++ + ++*+++++++ + + # peak 3374 # SUP 2.52 HG3 GLN 16 - QD1 LEU 23 # SUP 3.18 QD1 LEU 23 - HD3 PRO 52 # SUP 3.44 Upper HA ASN 15 - QD1 LEU 23 4.76 10 0.22 0.76 + ++ + ++ ++*+ # peak 3376 # SUP 2.56 QD1 LEU 23 - HD3 PRO 52 # SUP 3.44 Upper HG2 GLN 16 - QD2 LEU 23 5.50 9 0.12 0.39 + + *+++ + + + # peak 3392 # SUP 2.78 HG3 GLN 16 - QD2 LEU 23 # SUP 2.16 QD2 LEU 23 - HD3 PRO 52 # SUP 2.82 Upper HD3 PRO 52 - HB3 SER 69 4.08 16 0.43 1.43 ++++ ++++ +*+ ++++ + # peak 3410 # SUP 3.80 Upper HB3 SER 69 - QD1 LEU 74 5.50 6 0.16 0.65 + ++ + + * # peak 3412 # SUP 2.82 Upper HE21 GLN 16 - QD2 LEU 67 5.50 7 0.13 0.74 +*++ ++ + # peak 3484 # SUP 3.70 Upper HE22 GLN 16 - QD2 LEU 67 5.50 6 0.11 0.56 + ++ + *+ # peak 3485 # SUP 3.43 Upper HD3 PRO 52 - HG13 ILE 68 5.50 9 0.22 0.90 + *++ + ++ + + # peak 3487 # SUP 5.14 HD3 PRO 52 - HG12 ILE 68 # SUP 4.97 HD3 PRO 52 - QD1 LEU 67 # SUP 5.00 Upper HD3 PRO 52 - HN ALA 103 5.50 11 0.23 0.74 + + +++ ++* +++ # peak 3505 # SUP 2.99 HN GLU- 50 - HD3 PRO 52 # SUP 2.52 Upper HN GLN 16 - HD3 PRO 52 3.85 20 1.11 2.20 +++++++++++++*++++++ # peak 3577 # SUP 4.15 Upper HD3 PRO 52 - HD2 PRO 104 2.51 18 0.61 1.12 +++ ++*++++ ++++++++ # peak 3765 # SUP 4.86 Upper HB3 ASP- 28 - QD1 ILE 29 4.12 8 0.13 0.54 ++ +* + ++ + # peak 3799 # SUP 3.82 Upper QG1 VAL 13 - HH2 TRP 51 5.50 6 0.06 0.23 +*++ ++ # peak 3801 # SUP 1.35 QG1 VAL 13 - HE21 GLN 16 # SUP 2.11 QG1 VAL 13 - HN TRP 51 # SUP 1.60 Upper HB VAL 73 - QG1 VAL 94 4.13 7 0.10 0.40 + ++ + ++ * # peak 3848 # SUP 3.01 HB3 LYS+ 72 - QG1 VAL 94 # SUP 2.52 Upper QG1 VAL 94 - HB THR 95 4.82 7 0.21 0.87 + *+ + + + + # peak 3850 # SUP 1.79 Upper HB3 LYS+ 72 - QG2 VAL 94 4.12 18 0.44 0.74 ++++++++++ +++ *++++ # peak 3852 # SUP 3.51 QG2 VAL 94 - HB2 PRO 104 # SUP 0.55 Upper HG LEU 74 - QG2 VAL 94 4.30 17 0.46 1.18 +++*+ +++++++++ ++ + # peak 3853 # SUP 3.70 QB ALA 91 - QG2 VAL 94 # SUP 0.98 Upper HB3 GLU- 75 - QG2 VAL 94 4.73 9 0.11 0.48 + ++ + + + + +* # peak 3854 # SUP 2.37 QG2 VAL 94 - HG3 PRO 104 # SUP 0.48 Upper HB2 PRO 31 - QE PHE 34 4.34 8 0.11 0.54 + + + ++ ++ * # peak 313 # SUP 3.50 Upper HA ILE 68 - HN ALA 70 5.22 17 0.28 0.49 ++++++++ +++++ *+++ # peak 3 # SUP 2.31 Upper HN LEU 74 - HG LEU 74 4.48 6 0.10 0.50 + + + * + + # peak 34 # SUP 6.94 Upper HA VAL 73 - HN THR 95 3.67 17 0.64 1.24 ++++++ ++ +++ +++++* # peak 91 # SUP 4.59 Upper HN TRP 51 - HD2 PRO 52 3.99 12 0.18 0.34 * + ++++++++++ # peak 170 # SUP 3.12 HN TRP 51 - HD3 PRO 52 # SUP 5.69 Upper HN GLU- 50 - HN TRP 51 4.23 6 0.06 0.26 + * + + + + # peak 172 # SUP 5.73 Upper HN LEU 17 - HD3 PRO 52 3.58 14 0.30 0.64 + + + + ++++ ++++* + # peak 185 # SUP 6.88 HN LEU 17 - HA TRP 51 # SUP 1.96 HA VAL 73 - HN THR 96 # SUP 0.34 Upper HN LEU 17 - HG LEU 74 5.05 6 0.14 1.09 ++ + *+ + # peak 213 # SUP 3.20 HN LEU 17 - HG13 ILE 68 # SUP 1.64 HN LEU 17 - QD1 LEU 67 # SUP 1.38 Upper HA GLN 16 - HN GLU- 18 5.34 14 0.31 0.84 + *+++++++++ + ++ # peak 246 # SUP 2.40 HN GLU- 18 - HD3 PRO 52 # SUP 3.63 Upper HN LEU 67 - HG LEU 74 5.50 9 0.19 0.74 * + + + ++ +++ # peak 279 # SUP 4.95 Upper HN PHE 21 - HA2 GLY 30 4.29 10 0.25 0.95 +++ ++++ + + * # peak 312 # SUP 1.28 HN PHE 21 - HA PRO 31 # SUP 1.66 Upper HN ILE 68 - HN ALA 70 5.15 10 0.21 1.24 + ++ +++ +* + + # peak 460 # SUP 0.99 Upper HB2 PHE 21 - HN ILE 29 5.27 8 0.19 1.18 + +*+++ + + # peak 505 # SUP 1.22 Upper QB ALA 91 - HN VAL 94 4.37 20 0.60 0.97 +++++++++++++++*++++ # peak 506 # SUP 1.14 HG LEU 74 - HN VAL 94 # SUP 2.13 Upper HD3 PRO 52 - HN VAL 105 3.29 20 1.34 1.79 ++*+++++++++++++++++ # peak 523 # SUP 3.25 Upper HA VAL 73 - HN VAL 94 3.41 19 0.38 0.57 +++++++++*++++++++ + # peak 555 # SUP 5.10 HA VAL 73 - HN VAL 105 # SUP 1.81 HD3 PRO 52 - HN VAL 105 # SUP 3.25 Upper HN LYS+ 81 - HG3 ARG+ 84 3.82 15 0.24 0.52 ++ +++ + +++++ + +*+ # peak 718 # SUP 1.96 HG3 LYS+ 78 - HN LYS+ 81 # SUP 1.92 Upper HE21 GLN 16 - HG LEU 67 4.14 11 0.23 0.88 + + +++ ++ ++ *+ # peak 742 # SUP 3.70 HE21 GLN 16 - QD1 ILE 68 # SUP 3.05 Upper HA2 GLY 26 - HN ASP- 28 3.77 7 0.16 0.69 + ++ + * + + # peak 824 # SUP 2.23 HA1 GLY 26 - HN ASP- 28 # SUP 1.57 Upper HN SER 41 - HA ALA 42 4.86 8 0.10 0.23 + + + + + + + * # peak 934 # SUP 1.31 Upper HN THR 61 - HB VAL 62 5.06 6 0.12 0.86 + + +* + + # peak 1039 # SUP 2.23 HN THR 61 - HG2 GLU- 64 # SUP 0.02 Upper HN GLY 71 - QG2 VAL 94 4.48 9 0.23 0.89 + + +*++ +++ # peak 1074 # SUP 1.80 Upper HE1 TRP 51 - HG LEU 74 5.50 12 0.30 1.12 + ++++ +*+ + + ++ # peak 1118 # SUP 1.06 HE1 TRP 51 - HG3 LYS+ 55 # SUP 0.13 Angle PHI LEU 17 229.00 273.00 7 4.49 14.61 * +++ + + + Angle PSI ILE 19 124.00 144.00 15 10.80 36.84 ++++++++ +++ ++* + Angle PHI LYS+ 20 204.00 242.00 16 12.32 37.03 +++++++++ +++ ++* + Angle PSI LYS+ 20 128.00 162.00 17 9.77 18.51 +++ + ++ +++++++*+++ Angle PHI PHE 21 237.00 261.00 17 11.55 20.49 +++ +* ++++ ++++++++ Angle PSI PHE 21 106.00 132.00 18 12.21 23.64 +++++++++*+ +++++ ++ Angle PHI ARG+ 22 225.00 267.00 11 10.35 23.91 + +++ +* ++++ + Angle PHI ARG+ 53 285.00 305.00 7 4.26 14.18 +++ +* ++ Angle PSI ARG+ 53 314.00 334.00 14 7.23 18.59 +++*+ ++ + ++ ++ ++ Angle PHI ILE 68 227.00 253.00 14 9.23 17.20 +*++++ ++ ++++++ Angle PSI ILE 68 110.00 146.00 13 6.85 35.12 + + ++++++ *+ +++ Angle PSI SER 69 110.00 134.00 19 11.07 23.65 +++++++++++++++* +++ Angle PSI LYS+ 72 116.00 150.00 13 8.07 25.31 ++++ ++*+ ++++ + Angle PHI VAL 73 244.00 278.00 12 8.10 27.76 ++ +++ +*+++++ Angle PSI GLY 92 349.00 11.00 12 6.93 14.11 ++++ ++ ++* + + + Angle PHI ALA 93 251.00 297.00 19 8.43 12.93 +++++++++++ +++++++* Angle PSI ALA 93 109.00 151.00 14 6.20 12.67 + ++ +++*+ +++ ++ + Angle PHI VAL 94 245.00 279.00 6 3.30 9.75 ++ + + + * Angle PSI VAL 94 119.00 147.00 13 7.47 16.75 ++* + + +++ ++++ + Angle PHI THR 95 219.00 273.00 6 2.81 9.32 + *++ ++ Angle PSI THR 95 113.00 139.00 10 5.48 14.53 + +++ + +++ + * Angle PHI THR 96 246.00 294.00 13 6.64 16.20 + ++++ + + *+++ + + Angle PSI THR 96 116.00 146.00 12 8.48 20.06 + +++ + *+ +++++ Angle PHI MET 97 248.00 292.00 11 7.50 18.69 + ++* + ++ + +++ Angle PHI HIS+ 98 248.00 288.00 7 4.57 22.00 *++ + + ++ Angle PSI HIS+ 98 121.00 149.00 20 19.51 42.94 +++++++*++++++++++++ Angle PHI VAL 99 242.00 268.00 20 17.92 35.53 +++++++*++++++++++++ Angle PSI VAL 99 121.00 143.00 9 6.73 20.40 + + * +++ ++ + Angle PHI ILE 100 227.00 273.00 6 3.95 15.02 + * ++ + + Angle PSI ILE 100 113.00 143.00 15 10.34 22.50 +++ +++ + +++* + +++ Angle PHI ILE 101 252.00 274.00 9 7.79 25.43 ++ + + + ++ * + Angle PSI GLN 102 122.00 152.00 18 11.09 29.02 * ++++ +++++++++++++ Angle PHI VAL 105 255.00 287.00 9 4.07 13.21 + +++ + + * ++ 87 violated distance constraints. 33 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 10.57 +/- 1.83 A (7.14..13.98 A) Average heavy atom RMSD to mean : 10.95 +/- 1.76 A (7.61..14.13 A)