Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 31.52 67 55.5 1.12 17 22.8 0.40 18 259.7 22.54 2 32.03 65 55.6 0.91 23 26.7 0.39 20 293.3 24.84 3 33.89 73 56.9 0.84 24 27.7 0.45 26 366.9 27.30 4 34.45 71 59.9 1.20 31 27.4 0.54 23 305.9 22.21 5 34.97 81 60.9 1.64 17 26.4 0.56 18 271.3 23.43 6 35.12 71 61.8 1.02 25 27.1 0.44 29 361.6 28.28 7 35.25 75 64.9 1.27 17 25.3 0.50 16 250.2 20.22 8 35.32 71 60.8 1.39 30 28.6 0.48 18 263.3 16.60 9 35.39 75 61.7 1.05 22 28.2 0.51 18 284.9 23.29 10 35.41 70 59.9 0.83 33 30.4 0.51 26 294.1 18.62 11 35.82 73 61.3 1.00 24 26.2 0.44 26 343.7 26.76 12 36.10 72 59.7 1.30 31 28.9 0.40 29 360.4 26.45 13 36.12 78 60.6 1.12 30 30.3 0.48 17 286.1 23.52 14 36.14 71 61.4 0.97 23 27.4 0.36 23 289.4 22.83 15 36.20 79 62.3 1.14 25 28.4 0.39 21 294.0 20.59 16 36.21 82 63.5 1.11 22 27.8 0.41 20 260.9 18.52 17 36.24 79 63.4 1.09 26 26.5 0.42 27 340.8 23.67 18 36.26 78 63.4 1.04 26 28.7 0.39 20 307.2 24.72 19 36.28 79 62.1 0.90 25 30.2 0.47 21 296.8 27.52 20 36.41 76 58.6 1.24 31 31.2 0.50 26 344.3 27.77 Ave 35.26 74 60.7 1.11 25 27.8 0.45 22 303.7 23.48 +/- 1.34 5 2.5 0.19 5 1.9 0.06 4 35.9 3.26 Min 31.52 65 55.5 0.83 17 22.8 0.36 16 250.2 16.60 Max 36.41 82 64.9 1.64 33 31.2 0.56 29 366.9 28.28 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN THR 79 - QG2 THR 79 3.44 9 0.32 0.47 +++ * +++ ++ # peak 3 # SUP 4.43 Upper QD1 LEU 74 - QD TYR 83 3.63 10 0.28 0.60 + + ++*+ + + ++ # peak 10 # SUP 1.57 Upper QG2 THR 39 - HB THR 79 3.60 6 0.22 0.37 + + + + * + # peak 19 # SUP 1.74 HG2 LYS+ 78 - HB THR 79 # SUP 1.88 Upper HB3 LYS+ 72 - QD1 LEU 74 3.62 6 0.26 0.36 + * + + + + # peak 47 # SUP 0.67 QD1 LEU 74 - HB3 ARG+ 84 # SUP 0.47 Upper QG2 VAL 73 - HN LEU 74 3.14 20 0.49 0.66 ++++*+++++++++++++++ # peak 96 # SUP 4.58 Upper QG2 VAL 62 - HN LYS+ 63 3.26 11 0.35 0.75 + +* ++ +++ ++ + # peak 100 # SUP 4.81 Upper HA LYS+ 72 - QG2 VAL 73 3.57 20 0.38 0.49 +++++++++*++++++++++ # peak 106 # SUP 2.85 Upper QG1 VAL 94 - HN THR 95 3.55 8 0.25 0.51 *+ + ++ ++ + # peak 284 # SUP 5.23 Upper HA VAL 13 - HN ASN 15 3.35 18 0.39 0.60 ++++ ++++++++++ ++*+ # peak 366 # SUP 2.00 Upper HA PRO 59 - HB3 GLU- 64 3.34 6 0.25 0.59 + + + ++ * # peak 553 # SUP 1.29 HB2 GLU- 18 - HA VAL 94 # SUP 0.68 HA PRO 59 - HG3 GLU- 64 # SUP 0.49 HA THR 106 - HB3 GLU- 107 # SUP 3.50 Upper HB3 GLU- 18 - QB ALA 33 3.50 10 0.36 0.99 *+ + ++ ++ ++ + # peak 572 # SUP 2.14 Upper QB ALA 42 - QG2 VAL 80 3.57 14 0.39 0.61 ++++++++ + ++++* # peak 712 # SUP 1.53 QG2 VAL 40 - QB ALA 42 # SUP 2.16 Upper HN ALA 103 - QB ALA 103 2.64 15 0.28 0.39 ++ ++ + ++++*++++ + # peak 716 # SUP 3.24 Upper QB ALA 103 - HD3 PRO 104 3.30 16 0.39 0.80 ++*++ + +++++++++ + # peak 723 # SUP 3.39 Upper QB ALA 103 - HD2 PRO 104 3.02 12 0.28 0.84 ++* + + ++++ ++ + # peak 725 # SUP 2.93 Upper HB2 LEU 17 - QG2 ILE 29 3.35 8 0.28 0.55 +* ++ + + + + # peak 905 # SUP 0.75 Upper HN ILE 68 - QD1 ILE 68 3.58 14 0.45 0.90 +++ ++ ++ ++ +*++ + # peak 1107 # SUP 6.44 Upper HA ILE 68 - QD1 ILE 68 3.43 9 0.22 0.43 +++ + + +* + + # peak 1110 # SUP 5.05 QD1 ILE 68 - HA SER 69 # SUP 2.66 QD1 ILE 68 - HA MET 97 # SUP 1.71 Upper HA LEU 90 - HN GLY 92 3.06 13 0.42 0.81 + + ++++++ + +* ++ # peak 1127 # SUP 1.00 Upper HA ALA 11 - HN GLU- 12 2.74 6 0.17 0.74 + +++ + * # peak 1239 # SUP 1.31 Upper HZ3 TRP 51 - QD1 ILE 101 3.66 9 0.29 0.61 + + + + ++ *++ # peak 1261 # SUP 0.75 Upper HB2 LEU 17 - HN ILE 19 3.70 9 0.40 1.11 +++ + + + + * + # peak 1374 # SUP 4.50 Upper HA GLU- 18 - HG2 GLU- 18 3.48 9 0.32 0.76 ++++ +*+ ++ # peak 1818 # SUP 5.84 Upper HN LYS+ 32 - HB3 LYS+ 32 3.61 8 0.24 0.38 + + * ++ + ++ # peak 1850 # SUP 3.03 Upper HB VAL 40 - HB3 GLU- 75 2.79 10 0.35 0.73 +++ ++ + ++*+ # peak 2035 # SUP 2.00 Upper HG3 LYS+ 60 - HB3 LYS+ 63 2.75 18 0.66 1.27 ++++++*++ +++++ ++++ # peak 2057 # SUP 2.79 Upper HN VAL 73 - HB VAL 73 2.99 11 0.27 0.49 +*+ +++ +++ + + # peak 2102 # SUP 3.31 Upper HB3 PRO 52 - HB3 ARG+ 53 3.63 18 0.48 0.63 +*++++++++++++++ + + # peak 2113 # SUP 3.69 Upper HB3 GLU- 18 - HA SER 85 3.43 9 0.26 0.61 * ++ ++++ + + # peak 2124 # SUP 2.36 HB3 GLU- 18 - HA VAL 94 # SUP 1.61 HB3 GLU- 18 - HA ARG+ 84 # SUP 1.15 Upper HB3 GLU- 18 - HG3 PRO 86 2.76 15 0.53 1.30 ++ +++ +++* ++++ ++ # peak 2130 # SUP 1.00 HB3 GLU- 18 - HB3 PRO 31 # SUP 1.25 Upper QD2 LEU 17 - HB3 GLU- 18 3.66 11 0.30 0.67 ++ + * + + + ++++ # peak 2135 # SUP 4.00 HB3 GLU- 18 - QG1 VAL 94 # SUP 1.06 Upper HA LYS+ 60 - HD3 LYS+ 60 3.15 17 0.44 0.65 +++++++++ ++ ++ +*++ # peak 2445 # SUP 3.66 HD3 LYS+ 60 - HB THR 61 # SUP 2.91 Upper QD2 LEU 67 - QD1 LEU 74 3.61 17 0.42 0.66 ++++++++ ++++* ++++ # peak 2531 # SUP 2.00 Upper HN LEU 74 - HG LEU 74 3.52 8 0.21 0.60 + + * + ++ ++ # peak 2532 # SUP 5.87 Upper HA ARG+ 53 - HG3 ARG+ 53 3.21 9 0.16 0.40 +++ + +++*+ # peak 2590 # SUP 3.97 Upper HG LEU 17 - HA ILE 29 3.50 19 0.56 0.84 +++ *+++++++++++++++ # peak 2617 # SUP 5.91 Upper QG1 VAL 62 - HG3 LYS+ 63 3.54 7 0.26 0.92 + ++ +* + + # peak 2706 # SUP 0.02 HG3 LYS+ 63 - QG1 VAL 65 # SUP 0.02 HG2 PRO 31 - QG2 VAL 94 # SUP 0.02 HG3 LYS+ 63 - QG2 ILE 101 # SUP 0.02 QG2 ILE 48 - HG3 LYS+ 63 # SUP 0.02 Upper HA LEU 17 - QD1 LEU 17 2.94 20 0.50 0.71 +++++++++++++++*++++ # peak 2827 # SUP 5.85 Upper HG3 LYS+ 44 - HB3 GLU- 75 3.09 11 0.36 0.67 ++ + + *+++ ++ + # peak 2991 # SUP 1.88 HB3 GLU- 64 - QG2 VAL 65 # SUP 3.61 HG3 GLU- 64 - QG2 VAL 65 # SUP 3.14 Upper HA ARG+ 22 - HA ASP- 28 3.65 19 0.46 0.57 +++++++++++*+++ ++++ # peak 3149 # SUP 0.75 Upper QD2 LEU 23 - HB2 TRP 51 4.25 7 0.27 0.44 + * ++ + ++ # peak 3396 # SUP 2.17 Upper QD1 LEU 67 - HN ILE 100 3.76 11 0.32 0.53 + ++ + + + + +*++ # peak 3451 # SUP 2.44 Upper HA LEU 17 - HG LEU 17 3.80 20 0.44 0.46 ++++*+++++++++++++++ # peak 3480 # SUP 5.59 Upper HN LEU 67 - QD2 LEU 67 4.21 8 0.24 0.42 ++ + + *+ + + # peak 3486 # SUP 4.66 Upper HN ILE 68 - HG13 ILE 68 3.72 6 0.22 0.80 * + + + + + # peak 3489 # SUP 6.30 Upper HG3 ARG+ 53 - HN GLU- 54 3.93 7 0.19 0.42 * +++++ + # peak 3492 # SUP 5.26 Upper HG LEU 17 - HN ILE 19 4.05 17 0.41 0.56 + +*++++++ ++++ ++++ # peak 3500 # SUP 3.13 Upper HA ILE 101 - HB3 GLN 102 3.87 20 0.57 0.91 ++++++++++*+++++++++ # peak 3513 # SUP 3.03 Upper HB3 GLN 102 - HN ALA 103 3.25 20 0.65 0.82 +++++++++++*++++++++ # peak 3532 # SUP 2.90 Upper HG13 ILE 68 - HB2 HIS+ 98 4.46 6 0.27 1.02 + + + * + + # peak 3538 # SUP 4.87 Upper QD1 ILE 101 - HN GLN 102 3.65 13 0.39 0.97 ++ ++ +*+ ++ ++ ++ # peak 3778 # SUP 4.46 Upper HA ASN 57 - HN GLY 58 3.17 6 0.15 0.48 + +* + ++ # peak 3781 # SUP 2.86 Upper HA GLU- 45 - QG2 ILE 48 4.07 6 0.17 0.50 ++ + ++ * # peak 3805 # SUP 2.59 Upper HB2 GLU- 18 - QG2 VAL 94 3.19 19 0.70 1.14 ++++++++++++++*++ ++ # peak 3854 # SUP 3.53 HB2 PRO 86 - QG2 VAL 94 # SUP 0.67 Upper QG2 THR 39 - HN SER 41 3.80 14 0.33 0.46 +++*++ +++ ++++ + # peak 3862 # SUP 3.48 Upper HB3 PHE 21 - HB ILE 29 4.00 10 0.33 0.72 +++ * ++++ + + # peak 3896 # SUP 2.25 HB3 PHE 21 - HB2 LEU 23 # SUP 1.04 Upper HB3 GLU- 64 - HG12 ILE 101 3.23 11 0.27 0.62 +++++ + *++ + + # peak 3972 # SUP 2.27 HG3 GLU- 64 - HG12 ILE 101 # SUP 1.85 Upper HB3 GLU- 64 - HG13 ILE 101 3.22 6 0.16 0.70 *+ + ++ + # peak 3974 # SUP 1.22 HG3 GLU- 64 - HG13 ILE 101 # SUP 1.44 Upper QG2 ILE 29 - QD1 ILE 29 2.40 11 0.35 0.74 *+ ++++ + + + ++ # peak 3996 # SUP 5.19 Upper QD1 LEU 67 - HB ILE 68 3.08 9 0.30 0.83 *++ + + + ++ + # peak 4020 # SUP 4.66 QD1 LEU 67 - HB3 MET 97 # SUP 1.77 HB3 LYS+ 66 - QD1 LEU 67 # SUP 3.85 HG LEU 43 - QD1 LEU 67 # SUP 0.29 QD1 LEU 67 - HB ILE 100 # SUP 1.69 Upper HB2 LEU 17 - QD1 ILE 19 3.70 18 0.50 0.75 ++++++++++ ++++++*+ # peak 4034 # SUP 1.90 HB2 LEU 17 - QG2 VAL 94 # SUP 1.86 HB2 LEU 17 - HG12 ILE 19 # SUP 1.49 Upper HG3 GLU- 18 - QB ALA 33 3.54 12 0.35 0.73 ++++ + * ++++++ # peak 4048 # SUP 2.95 HG3 GLU- 18 - HG3 LYS+ 32 # SUP 0.57 Upper HN GLN 16 - HB2 GLN 16 3.59 6 0.18 0.55 + ++ + * + # peak 4049 # SUP 5.38 Upper HA VAL 73 - QD1 LEU 74 4.00 7 0.26 0.42 + + *+ + ++ # peak 4095 # SUP 4.69 Upper HG3 GLU- 18 - QB ALA 33 3.79 6 0.22 0.64 * + + +++ # peak 4099 # SUP 2.95 Upper HN VAL 62 - HB3 LYS+ 63 4.37 20 0.45 0.79 +++++++++++++*++++++ # peak 4124 # SUP 4.10 Upper QD1 ILE 29 - HB2 TRP 51 4.47 8 0.28 0.67 + +++ ++ +* # peak 4169 # SUP 4.86 Upper HA LYS+ 32 - HB2 PRO 86 3.13 20 0.97 1.64 ++++*+++++++++++++++ # peak 4273 # SUP 0.75 Upper HA LYS+ 81 - HB3 ARG+ 84 4.34 7 0.20 0.48 + + +++ +* # peak 4300 # SUP 2.83 HB3 SER 69 - HB3 ARG+ 84 # SUP 1.08 Upper HA LYS+ 81 - HG2 ARG+ 84 4.15 7 0.20 0.52 + + ++ + + * # peak 4303 # SUP 2.90 HB3 SER 69 - HG2 ARG+ 84 # SUP 0.75 Upper QD1 LEU 17 - HA ILE 29 3.39 20 0.56 0.67 +++++++++++*++++++++ # peak 4312 # SUP 3.38 Upper QD1 ILE 19 - HN LYS+ 20 4.29 13 0.35 0.63 * ++++ + +++ + ++ + # peak 4331 # SUP 5.99 QD1 ILE 19 - HN VAL 80 # SUP 0.75 Upper QG2 ILE 19 - HN THR 95 4.21 9 0.24 0.63 + ++* + + + ++ # peak 4334 # SUP 5.69 QG2 ILE 19 - HN PHE 34 # SUP 2.46 Upper HB3 GLU- 18 - HN LYS+ 32 4.24 13 0.44 0.82 ++++ +++ + + +++* # peak 4335 # SUP 2.73 Upper HN ALA 103 - HG2 PRO 104 4.51 15 0.32 0.48 ++ *+ + +++++++++ + # peak 62 # SUP 0.34 HN ALA 103 - HB VAL 105 # SUP 0.21 HN ALA 103 - HG2 PRO 112 # SUP 0.02 Upper HG2 LYS+ 32 - HN ALA 33 4.29 16 0.44 0.83 +++++++++*+ ++++ + # peak 146 # SUP 3.37 Upper HN THR 96 - HB3 MET 97 4.60 20 0.54 0.76 +++++++++++++++*++++ # peak 191 # SUP 2.88 HG3 ARG+ 84 - HN THR 96 # SUP 0.75 Upper HG LEU 17 - HN GLU- 18 4.16 8 0.20 0.57 + ++ ++ ++* # peak 204 # SUP 6.89 HN GLU- 18 - HB ILE 19 # SUP 3.60 HN GLU- 10 - HG LEU 17 # SUP 1.58 Upper HN ILE 19 - QG1 VAL 80 4.26 12 0.40 0.90 ++++++ + + ++*+ # peak 213 # SUP 0.46 QD1 LEU 67 - HN THR 96 # SUP 0.41 Upper HN ALA 93 - HN VAL 94 4.05 12 0.33 0.61 + * + ++ +++ ++++ # peak 295 # SUP 3.59 Upper HG12 ILE 68 - HN SER 69 4.03 15 0.37 0.57 + ++++ ++ ++ ++*+++ # peak 668 # SUP 4.77 QD1 LEU 67 - HN SER 69 # SUP 1.66 Upper HN LYS+ 63 - HG3 GLU- 64 3.78 9 0.32 0.84 + ++ + +*+ ++ # peak 680 # SUP 2.90 HN LYS+ 63 - HB3 GLU- 64 # SUP 3.59 Upper HG3 LYS+ 60 - HN LYS+ 63 4.02 14 0.38 0.54 + ++++ ++++ + +* ++ # peak 681 # SUP 2.01 Upper HB3 GLU- 64 - HN VAL 65 3.34 8 0.32 1.06 + ++ + + + * + # peak 743 # SUP 5.40 Upper QG2 VAL 40 - HN LYS+ 44 4.22 7 0.24 0.59 ++* + ++ + # peak 781 # SUP 1.83 HN LYS+ 44 - QD1 LEU 67 # SUP 0.68 HN LYS+ 44 - QG2 VAL 80 # SUP 0.94 HN LYS+ 44 - QG1 VAL 80 # SUP 1.36 Upper HN ALA 37 - HA THR 38 4.87 10 0.28 0.40 + + +++ ++ ++ * # peak 841 # SUP 1.47 Upper HB2 PRO 52 - HN GLU- 54 3.68 13 0.31 0.39 + ++ + ++++++++* # peak 854 # SUP 3.10 Upper HN TYR 83 - QD TYR 83 3.69 6 0.16 0.38 + +* + ++ # peak 879 # SUP 4.17 Upper HD3 PRO 31 - HN LYS+ 32 4.46 20 0.41 0.52 *+++++++++++++++++++ # peak 1102 # SUP 2.56 HA1 GLY 30 - HN LYS+ 32 # SUP 1.82 Upper HN THR 95 - HN THR 96 3.77 19 0.42 0.53 ++++*++++++++++ ++++ # peak 1210 # SUP 3.54 HN ILE 19 - HN PHE 34 # SUP 1.96 HN ILE 19 - HN THR 95 # SUP 3.66 Upper HN ILE 19 - HN LYS+ 32 3.88 12 0.35 0.60 ++ + + + ++ + ++*+ # peak 1255 # SUP 1.02 HN LEU 17 - HN LYS+ 32 # SUP 1.40 Upper HN LEU 67 - HB2 LEU 74 4.04 9 0.27 0.55 + ++* + ++ ++ # peak 1290 # SUP 1.26 Upper HG12 ILE 19 - HN LYS+ 20 3.71 6 0.15 0.66 + + +* ++ # peak 1345 # SUP 5.41 HN LYS+ 20 - QG2 VAL 94 # SUP 1.94 QD1 ILE 19 - HN LYS+ 20 # SUP 5.99 Angle PSI ILE 19 124.00 144.00 11 5.13 9.92 + ++* + ++ ++ + + Angle PHI LYS+ 20 204.00 242.00 20 19.86 28.28 +++++*++++++++++++++ Angle PSI LYS+ 20 128.00 162.00 12 5.83 10.52 ++ + +++ ++ * +++ Angle PSI PHE 21 106.00 132.00 6 3.29 7.58 *+ ++ ++ Angle PHI ARG+ 22 225.00 267.00 17 7.48 11.92 +*+++++ + ++++++++ + Angle PSI ASP- 28 127.00 157.00 13 5.47 8.00 +++ + ++ + ++ *+++ Angle PSI ILE 29 109.00 149.00 18 10.28 17.64 ++ ++++++++ +*++++++ Angle PSI PRO 31 128.00 150.00 19 12.00 19.66 +++++++*+++++++++++ Angle PHI LYS+ 32 205.00 253.00 20 17.09 27.52 ++++++++++++++++++*+ Angle PSI PHE 34 116.00 164.00 6 4.01 12.97 + + +* + + Angle PHI LYS+ 44 263.00 301.00 8 4.77 7.78 +* + + ++++ Angle PHI GLU- 45 283.00 303.00 10 4.70 9.40 + + ++ +++ + *+ Angle PHI TRP 51 251.00 281.00 8 4.05 12.32 ++ * ++ + + + Angle PSI ARG+ 53 314.00 334.00 10 5.83 12.29 + ++ ++ * + + + + Angle PHI GLU- 54 256.00 286.00 15 7.11 15.48 + +++++ +*++ ++++ + Angle PHI THR 61 232.00 276.00 6 3.74 21.29 ++ + ++ * Angle PSI THR 61 147.00 175.00 16 7.44 12.03 ++ ++++ ++* +++++++ Angle PSI VAL 62 316.00 336.00 19 7.95 14.67 + +*++++++++++++++++ Angle PHI VAL 65 225.00 259.00 12 6.24 18.48 ++++++ + + ++ * + Angle PHI ILE 68 227.00 253.00 8 4.35 9.34 ++ + + + * + + Angle PHI SER 85 256.00 276.00 20 15.76 22.33 +++++++++++++++++*++ Angle PSI SER 85 113.00 153.00 14 11.60 23.11 ++ + + + +*+++ +++ + Angle PSI ALA 93 109.00 151.00 11 5.51 11.57 ++++ + ++ + + +* Angle PSI VAL 94 119.00 147.00 14 7.13 12.23 ++ + + +++++ +++*+ Angle PHI THR 95 219.00 273.00 6 3.19 10.67 + + * ++ + Angle PSI THR 96 116.00 146.00 11 5.07 7.97 ++ + + * ++ +++ + Angle PHI MET 97 248.00 292.00 6 3.59 8.36 + *++ + + Angle PSI GLN 102 122.00 152.00 18 7.43 9.69 +++ *+++++ +++++++++ 93 violated distance constraints. 28 violated angle constraints. RMSDs for residues 16..108: Average backbone RMSD to mean : 1.67 +/- 0.60 A (0.98..2.99 A) Average heavy atom RMSD to mean : 2.12 +/- 0.58 A (1.37..3.30 A)