Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 10.57 81 24.1 0.69 7 12.7 0.26 6 127.9 12.23 2 10.79 75 21.4 0.94 2 11.3 0.43 13 177.4 16.13 3 11.19 76 22.2 0.68 4 12.0 0.28 13 191.7 15.31 4 11.48 87 25.1 0.65 5 14.8 0.27 6 170.5 11.97 5 11.65 84 24.3 0.66 5 12.1 0.35 12 183.7 16.96 6 11.92 67 22.6 0.90 6 12.1 0.37 14 173.4 10.06 7 12.09 73 22.1 0.95 9 11.9 0.47 7 177.9 15.42 8 12.26 94 26.3 0.92 5 13.1 0.40 10 148.3 13.21 9 12.43 80 24.8 0.70 8 14.1 0.28 12 151.1 9.93 10 12.44 91 26.2 0.69 5 14.1 0.36 12 176.5 10.04 11 12.72 75 23.7 0.84 7 14.7 0.43 11 181.1 10.33 12 12.76 76 24.4 0.87 6 14.4 0.33 11 169.6 14.08 13 12.80 83 25.7 0.63 8 14.0 0.35 8 149.9 8.31 14 12.94 95 26.7 0.70 5 14.3 0.43 8 142.3 12.81 15 13.11 81 24.6 0.74 6 14.4 0.28 12 230.6 17.54 16 13.17 76 24.0 1.37 9 13.0 0.32 8 157.5 14.23 17 13.33 82 25.1 0.95 6 13.3 0.46 12 197.1 15.49 18 13.41 76 23.8 0.98 10 14.5 0.29 12 184.7 17.92 19 13.47 84 26.0 0.88 6 14.1 0.41 10 176.8 9.58 20 13.59 93 26.2 0.95 4 15.3 0.36 21 220.1 11.58 Ave 12.41 81 24.5 0.83 6 13.5 0.36 11 174.4 13.16 +/- 0.88 7 1.5 0.17 2 1.1 0.07 3 24.2 2.84 Min 10.57 67 21.4 0.63 2 11.3 0.26 6 127.9 8.31 Max 13.59 95 26.7 1.37 10 15.3 0.47 21 230.6 17.92 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 HB ILE 48 - QG2 VAL 62 4.32 6 0.06 0.34 + + *+ + + # peak 50 # SUP 0.75 Upper QG2 VAL 73 - HN LEU 74 3.84 6 0.08 0.31 +* + ++ + # peak 96 # SUP 4.08 Upper HG3 GLU- 45 - QG2 VAL 62 3.81 8 0.08 0.31 + + + * ++++ # peak 142 # SUP 3.35 Upper HB3 SER 49 - HG3 GLN 102 3.85 19 0.35 0.66 ++++++++++*++++ ++++ # peak 143 # SUP 1.60 HB3 SER 49 - HB2 GLU- 50 # SUP 2.41 HB3 SER 49 - HA1 GLY 58 # SUP 0.26 Upper HB3 SER 49 - HB ILE 100 4.12 7 0.14 0.56 + + + * ++ + # peak 145 # SUP 2.41 Upper QD1 LEU 67 - QD1 LEU 74 3.69 8 0.11 0.55 + + + + ++* + # peak 150 # SUP 5.74 Upper HA LEU 43 - QD1 LEU 43 3.57 9 0.11 0.55 ++* + + + ++ + # peak 196 # SUP 4.42 Upper QG2 VAL 40 - QD1 LEU 43 3.44 7 0.10 0.31 + ++* + + + # peak 260 # SUP 3.97 QD1 LEU 43 - QG1 VAL 47 # SUP 0.57 Upper HA ASN 15 - QG1 VAL 94 4.25 6 0.07 0.35 * ++ + + + # peak 294 # SUP 0.59 Upper QG2 VAL 13 - HN ASN 15 3.91 14 0.15 0.32 ++ ++ *+ + +++ + +++ # peak 520 # SUP 2.81 Upper HB2 GLU- 18 - HA VAL 94 3.99 6 0.05 0.19 *++ + + + # peak 553 # SUP 5.04 Upper HB3 GLN 16 - QB ALA 33 3.86 7 0.08 0.25 + + +++ + * # peak 570 # SUP 1.40 Upper HD3 LYS+ 20 - HA ILE 29 4.05 18 0.42 0.66 ++++ +++++*++++++++ # peak 574 # SUP 0.47 Upper HA THR 38 - QB ALA 42 4.50 9 0.10 0.22 + + +++++ *+ # peak 702 # SUP 0.75 HB THR 38 - QB ALA 42 # SUP 1.35 Upper QB ALA 42 - HB2 LEU 43 4.15 7 0.11 0.50 +* + +++ + # peak 708 # SUP 3.69 Upper QG2 ILE 101 - HN GLN 102 3.88 20 0.31 0.37 +++++++++++++*++++++ # peak 746 # SUP 4.60 Upper HB3 SER 49 - QG2 ILE 101 4.21 14 0.18 0.37 ++ ++++++++*+ ++ # peak 759 # SUP 3.89 HA SER 49 - QG2 ILE 101 # SUP 1.54 Upper QG2 ILE 68 - HA1 GLY 71 4.16 13 0.15 0.32 +++ *+ ++ + ++++ + # peak 769 # SUP 1.50 Upper HB3 ASP- 28 - QG2 ILE 29 4.12 18 0.24 0.50 ++*++ ++++ +++++++++ # peak 865 # SUP 4.18 Upper HB2 LEU 17 - QG2 ILE 29 4.10 12 0.16 0.34 +* ++ + +++ ++ + + # peak 905 # SUP 0.75 Upper HA PRO 52 - HA ARG+ 53 3.93 9 0.17 0.49 + + + + + + +*+ # peak 932 # SUP 2.31 HA LYS+ 63 - HA GLU- 64 # SUP 2.81 Upper HA GLU- 56 - HN ASN 57 3.41 7 0.07 0.20 + *+ + + ++ # peak 975 # SUP 1.70 Upper QD1 ILE 29 - HA TRP 51 3.84 12 0.13 0.36 +++ +* + ++ + + + + # peak 980 # SUP 2.61 HA2 GLY 26 - QD1 ILE 29 # SUP 0.11 Upper HA GLU- 12 - HN ASN 15 3.17 8 0.08 0.19 + + ++* ++ + # peak 1007 # SUP 2.59 Upper HB THR 39 - HA SER 85 3.91 10 0.13 0.45 +++ + + + +++* # peak 1012 # SUP 2.25 HB THR 39 - HA ARG+ 84 # SUP 1.45 Upper QD1 ILE 19 - HN MET 97 4.48 14 0.19 0.50 +++++ *+ ++ + ++++ # peak 1106 # SUP 3.18 Upper HA LEU 90 - HN GLY 92 3.75 8 0.09 0.26 + + ++ ++ * + # peak 1127 # SUP 1.00 Upper QD1 ILE 48 - HN THR 61 4.23 7 0.07 0.27 + + + * +++ # peak 1129 # SUP 2.62 Upper QG2 ILE 48 - QD1 ILE 100 2.78 15 0.24 0.67 +++ *+ + ++++++++ + # peak 1199 # SUP 0.43 QD1 ILE 100 - QG2 ILE 101 # SUP 3.71 Upper QG1 VAL 99 - QD1 ILE 101 3.50 13 0.14 0.33 + ++ +++ +++++* + # peak 1274 # SUP 1.08 Upper HA ALA 103 - HD3 PRO 104 3.52 6 0.09 0.31 + * + + + + # peak 1320 # SUP 2.21 Upper HA1 GLY 30 - HA PRO 31 4.38 8 0.08 0.12 ++ + +++* + # peak 1455 # SUP 4.90 Upper HB ILE 19 - HN MET 97 4.27 18 0.19 0.42 ++ +++++++++++++++* # peak 1513 # SUP 2.88 Upper HE2 LYS+ 20 - QG2 THR 96 4.34 6 0.14 0.64 + + + +* + # peak 1670 # SUP 1.45 Upper HE3 LYS+ 20 - QG2 THR 96 4.24 16 0.22 0.43 +++++++++ + ++++ +* # peak 1708 # SUP 1.72 Upper QD1 ILE 68 - HB2 LEU 74 4.03 6 0.11 0.43 + + * + + + # peak 1710 # SUP 3.32 HB2 LEU 43 - HG3 LYS+ 44 # SUP 2.79 Upper HE3 LYS+ 20 - HB2 PHE 21 4.37 12 0.18 0.63 + ++ ++ +*++++ + # peak 1757 # SUP 3.31 Upper HN GLU- 50 - HG3 GLU- 50 4.27 13 0.13 0.27 ++ ++ +*+ ++++ + + # peak 1828 # SUP 4.41 Upper HB3 LYS+ 60 - QG2 THR 61 3.96 14 0.20 0.54 +++++++ + ++++ *+ # peak 1919 # SUP 2.86 Upper HA LEU 23 - HB VAL 99 4.38 11 0.16 0.69 * ++ ++++ + + ++ # peak 1927 # SUP 1.49 HA ASN 15 - HG2 GLN 16 # SUP 1.64 Upper HG LEU 67 - HB3 GLU- 75 4.16 8 0.09 0.35 + + ++ * ++ + # peak 2022 # SUP 3.78 Upper HB2 LEU 74 - HB2 GLU- 75 4.40 16 0.33 0.62 ++ ++ +++ +++ ++++*+ # peak 2059 # SUP 1.81 Upper HB3 LEU 67 - HB3 GLU- 75 4.41 7 0.09 0.39 + + + + +*+ # peak 2116 # SUP 3.70 Upper HA ASN 15 - HB3 GLU- 18 4.45 8 0.09 0.22 ++ + + + + * + # peak 2121 # SUP 1.50 Upper HB3 GLU- 18 - HA VAL 94 4.20 10 0.11 0.27 ++ +++ +* + ++ # peak 2124 # SUP 3.12 Upper HB2 GLN 16 - HN ALA 33 4.40 11 0.12 0.33 + +++ ++++ ++* # peak 2138 # SUP 2.96 Upper HB3 GLU- 75 - HB3 PRO 86 3.33 15 0.15 0.31 ++ +*+ ++ +++ + ++++ # peak 2159 # SUP 1.17 Upper HB3 HIS+ 14 - HA ASN 15 3.99 20 0.17 0.31 +++++++++++*++++++++ # peak 2177 # SUP 1.46 Upper HG3 GLU- 45 - HB2 GLU- 50 4.17 6 0.07 0.19 * + ++ ++ # peak 2315 # SUP 3.04 HB2 GLU- 50 - HA1 GLY 58 # SUP 0.54 Upper HB ILE 48 - HB3 GLU- 50 3.48 19 0.33 0.67 ++++++*+++++ +++++++ # peak 2340 # SUP 1.09 Upper HA LYS+ 60 - HD3 LYS+ 60 3.86 6 0.08 0.40 + + + ++* # peak 2445 # SUP 3.91 Upper HG3 PRO 59 - HD3 LYS+ 60 3.77 6 0.06 0.25 *+ ++ + + # peak 2477 # SUP 3.52 Upper HB THR 38 - QG2 VAL 40 4.16 9 0.12 0.36 + +++++* + + # peak 2479 # SUP 1.96 HB THR 38 - QG2 VAL 87 # SUP 0.74 Upper QG2 ILE 48 - HD3 LYS+ 60 4.29 11 0.12 0.43 ++ *++ ++++++ # peak 2481 # SUP 1.50 Upper HN LEU 74 - HG LEU 74 4.31 7 0.12 0.47 * ++ + + + + # peak 2532 # SUP 5.96 Upper HA PRO 52 - HG3 ARG+ 53 4.42 18 0.29 0.49 ++ +++++++++*+ +++++ # peak 2534 # SUP 3.09 Upper HG LEU 17 - QG2 ILE 29 3.34 10 0.11 0.43 ++*+ ++ + + ++ # peak 2630 # SUP 0.74 Upper HA LEU 67 - QD1 LEU 67 3.72 6 0.07 0.29 + *+ + + + # peak 2655 # SUP 6.39 Upper QG2 VAL 40 - HG LEU 43 3.87 6 0.05 0.18 + + + * + + # peak 2682 # SUP 4.07 HG LEU 43 - QG1 VAL 47 # SUP 0.57 Upper HA1 GLY 30 - HG3 PRO 31 3.91 20 0.60 0.73 ++++++++++*+++++++++ # peak 2696 # SUP 5.59 Upper HA1 GLY 30 - HG2 PRO 31 3.78 20 0.60 0.69 +++++++++*++++++++++ # peak 2697 # SUP 5.90 Upper HB2 GLN 16 - QD2 LEU 17 3.66 8 0.11 0.48 *+ ++ ++++ # peak 2702 # SUP 1.98 Upper HG3 PRO 59 - HG3 LYS+ 60 2.88 8 0.08 0.25 * + ++ ++ + + # peak 2776 # SUP 4.26 Upper QD2 LEU 23 - HN ILE 29 4.24 16 0.21 0.43 ++ +* ++++++ +++ +++ # peak 2865 # SUP 1.27 Upper QG2 VAL 99 - HB ILE 100 4.23 7 0.09 0.43 *+ ++ + ++ # peak 2996 # SUP 2.73 HB3 ARG+ 22 - QG2 VAL 99 # SUP 5.66 Upper QD1 ILE 19 - HB THR 95 4.76 7 0.11 0.33 *+ ++ + + + # peak 3308 # SUP 1.82 Upper QD2 LEU 23 - HB VAL 99 4.94 15 0.20 0.55 +++ ++ +++ +*+++ ++ # peak 3392 # SUP 1.42 Upper HE3 LYS+ 20 - QD2 LEU 23 5.00 13 0.24 0.56 + ++ ++++++*++ + # peak 3393 # SUP 0.75 QD2 LEU 23 - HA1 GLY 58 # SUP 0.75 Upper QD2 LEU 23 - HA TRP 51 4.69 11 0.14 0.39 + +* ++ + + ++++ # peak 3398 # SUP 1.83 Upper QD2 LEU 23 - HZ2 TRP 51 4.71 14 0.22 0.63 ++ +++ + ++ * + ++++ # peak 3399 # SUP 3.68 Upper HA VAL 73 - QD2 LEU 74 5.08 9 0.17 0.92 + ++ * + +++ + # peak 3438 # SUP 3.58 Upper HA1 GLY 30 - HG2 LYS+ 32 5.03 6 0.05 0.18 +* ++ + + # peak 3457 # SUP 1.62 Upper HG LEU 17 - HN GLU- 18 4.91 9 0.10 0.36 + + ++ ++ ++* # peak 3499 # SUP 6.14 Upper HB2 HIS+ 98 - QG2 ILE 101 5.19 16 0.16 0.31 ++ +++ ++ ++++++++* # peak 3539 # SUP 1.98 Upper HB3 HIS+ 98 - QG2 ILE 101 5.50 13 0.14 0.37 +++* + + + ++ ++ ++ # peak 3543 # SUP 0.99 Upper HA SER 49 - HB2 GLU- 50 5.03 12 0.15 0.42 + + + +++ + + ++*+ # peak 3561 # SUP 2.85 HB2 GLU- 50 - HA PRO 59 # SUP 0.43 HB3 SER 49 - HB2 GLU- 50 # SUP 2.41 Upper HG3 GLN 16 - HN ALA 33 4.75 7 0.09 0.43 *+ + ++ + + # peak 3615 # SUP 1.52 Upper HB3 LYS+ 20 - HA MET 97 4.80 19 0.37 0.69 ++++++++++++++++++* # peak 3635 # SUP 1.29 HB3 LYS+ 20 - HA HIS+ 98 # SUP 0.81 Upper HB3 LYS+ 20 - HB ILE 29 4.65 20 0.56 0.85 ++++++*+++++++++++++ # peak 3637 # SUP 2.04 Upper HA2 GLY 30 - HB3 PRO 31 4.95 20 0.48 0.95 +++++++++++++++++++* # peak 3656 # SUP 2.82 Upper QE PHE 21 - HB2 LEU 43 5.47 13 0.21 0.59 +++ + +++ +++ * ++ # peak 3696 # SUP 4.43 Upper QD1 ILE 100 - HN ILE 101 4.87 16 0.21 0.53 +++++ + +++* ++++++ # peak 3786 # SUP 4.18 Upper HB3 ASP- 28 - QD1 ILE 29 4.91 13 0.23 0.67 + ++ ++*+ + ++ +++ # peak 3799 # SUP 3.59 Upper QD1 ILE 29 - HN TRP 51 5.01 12 0.13 0.31 +*+++++++ + ++ # peak 3801 # SUP 2.56 QD1 ILE 29 - HH2 TRP 51 # SUP 2.27 Upper QD1 ILE 29 - HZ3 TRP 51 5.37 9 0.15 0.44 + + +* ++ ++ + # peak 3803 # SUP 1.94 Upper QG2 ILE 19 - HB THR 95 5.13 7 0.08 0.35 + ++ + + +* # peak 3809 # SUP 3.50 Upper HA GLU- 18 - QG2 THR 96 3.84 11 0.10 0.22 * ++ +++ +++++ # peak 3824 # SUP 0.37 Upper HB2 PHE 34 - QD1 LEU 43 5.34 9 0.09 0.28 ++ + + *+++ + # peak 3831 # SUP 1.50 Upper HB3 SER 49 - HA ILE 100 4.38 18 0.27 0.54 *++++++++++ +++++++ # peak 3882 # SUP 2.74 Upper HA VAL 80 - QD TYR 83 4.66 7 0.06 0.16 + + + + + + * # peak 256 # SUP 0.75 Upper HE3 LYS+ 20 - QD PHE 21 4.70 11 0.17 0.44 ++ + ++ +++ +*+ # peak 300 # SUP 3.91 Upper QD PHE 21 - HB3 ARG+ 22 4.85 20 0.39 0.65 ++++*+++++++++++++++ # peak 302 # SUP 1.84 QD PHE 21 - HB ILE 100 # SUP 0.75 HG13 ILE 19 - QD PHE 21 # SUP 0.91 Upper HD1 TRP 51 - HG3 ARG+ 53 4.84 7 0.12 0.74 + + + + * + + # peak 342 # SUP 0.60 Upper HA TYR 83 - QE TYR 83 5.38 6 0.07 0.26 + + + + *+ # peak 547 # SUP 1.89 Upper HA SER 69 - HN LEU 74 5.27 9 0.13 0.55 * ++ ++ ++ + + # peak 37 # SUP 2.13 Upper HN MET 97 - HA HIS+ 98 4.46 20 0.47 0.57 +++++++++++++*++++++ # peak 71 # SUP 1.22 Upper HB2 GLU- 18 - HN THR 96 5.50 6 0.08 0.37 + + + *+ + # peak 168 # SUP 3.88 Upper HN TRP 51 - HA1 GLY 58 3.94 8 0.13 0.43 + * + +++ ++ # peak 171 # SUP 0.40 Upper HN THR 96 - HB3 MET 97 5.49 9 0.10 0.24 + + + *+ ++++ # peak 191 # SUP 2.97 Upper HB3 LYS+ 20 - HN THR 96 4.65 20 0.52 0.92 ++++++++++++++++*+++ # peak 212 # SUP 2.58 Upper HN LEU 67 - HB2 LEU 74 4.81 10 0.15 0.49 + + + + +*+ + ++ # peak 275 # SUP 1.86 Upper HG3 ARG+ 53 - HN LYS+ 55 4.10 10 0.22 0.95 + +*+++ + +++ # peak 413 # SUP 1.43 Upper HB3 GLU- 18 - HN VAL 94 4.13 15 0.26 0.51 + + +++++++*++ +++ # peak 510 # SUP 3.09 Upper HN LYS+ 32 - HA ALA 33 4.18 20 0.35 0.45 ++++++++++++++++++*+ # peak 526 # SUP 1.52 Upper HB2 GLU- 18 - HN VAL 94 4.27 11 0.14 0.39 + +* +++ +++ ++ # peak 554 # SUP 4.42 Upper HN HIS+ 14 - HA ASN 15 4.79 12 0.15 0.34 ++ ++ *++ +++ ++ # peak 642 # SUP 2.09 Upper HN GLU- 54 - HG3 GLU- 56 4.39 13 0.21 0.46 + +++ ++*++++ + + # peak 854 # SUP 1.23 HB3 PRO 52 - HN GLU- 54 # SUP 2.24 HN GLU- 54 - HG2 GLU- 56 # SUP 0.91 Upper HN THR 38 - QG2 VAL 40 4.93 6 0.08 0.38 + + + *++ # peak 864 # SUP 2.08 HN THR 38 - QG2 VAL 87 # SUP 0.77 Upper HN TYR 83 - HN ARG+ 84 3.96 12 0.12 0.35 ++* ++++ + + +++ # peak 876 # SUP 3.10 Upper HN SER 41 - HA ALA 42 4.78 20 0.34 0.48 +++++++++++++++++*++ # peak 934 # SUP 2.31 Upper HN LYS+ 60 - HN THR 61 3.92 6 0.11 0.47 + + * +++ # peak 1036 # SUP 4.42 Upper HB3 LEU 23 - HE1 TRP 51 4.75 6 0.09 0.51 *+ + + + + # peak 1117 # SUP 0.75 HE1 TRP 51 - HG3 ARG+ 53 # SUP 0.99 Angle PHI ARG+ 22 225.00 267.00 14 6.26 11.78 + ++ + +++++++*+ + Angle PSI ASP- 28 127.00 157.00 14 6.59 13.57 + *++ ++ +++++++ + Angle PHI ILE 29 214.00 268.00 17 7.95 16.96 ++ *+++++++++++++ + Angle PSI LEU 43 314.00 338.00 6 3.39 9.98 + ++ * + + Angle PHI LYS+ 44 263.00 301.00 7 4.09 10.33 ++ + *+ + + Angle PSI TRP 51 110.00 138.00 11 7.00 17.54 + +++ + + * ++++ Angle PHI GLU- 54 256.00 286.00 7 4.82 17.92 ++ + + + +* Angle PSI THR 95 113.00 139.00 6 3.79 11.58 ++ + + + * Angle PSI HIS+ 98 121.00 149.00 6 3.80 10.06 + * ++ + + Angle PSI VAL 99 121.00 143.00 13 5.74 10.04 ++ + +++*++ + +++ Angle PHI ILE 100 227.00 273.00 8 4.22 7.16 ++ + +++ +* Angle PSI ILE 100 113.00 143.00 20 8.90 13.21 +++++++*++++++++++++ 112 violated distance constraints. 12 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 3.45 +/- 0.71 A (2.52..4.70 A) Average heavy atom RMSD to mean : 3.97 +/- 0.63 A (3.05..5.12 A)