Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.50 52 13.5 0.61 10 11.3 0.29 12 175.3 12.66 2 9.01 49 15.1 0.98 5 10.5 0.33 12 143.1 10.12 3 9.13 60 15.7 1.08 8 12.0 0.28 10 127.8 13.13 4 9.44 57 15.7 0.61 12 11.3 0.48 11 154.6 15.44 5 9.60 60 15.8 0.74 8 12.0 0.42 15 179.0 13.35 6 10.09 56 16.4 0.67 11 12.7 0.36 9 147.3 13.90 7 10.13 55 16.5 0.88 11 12.0 0.46 8 122.2 11.86 8 10.22 51 15.2 0.73 15 13.7 0.58 10 149.6 12.94 9 10.23 55 16.4 0.96 6 11.1 0.57 11 122.7 13.26 10 10.55 58 18.1 0.82 9 12.3 0.39 11 122.6 13.36 11 10.63 70 18.7 0.77 15 12.7 0.30 10 149.6 17.55 12 10.69 58 17.8 0.69 9 11.8 0.42 12 134.0 13.75 13 10.82 56 17.7 1.11 5 11.6 0.33 10 133.0 12.97 14 10.92 64 19.2 0.66 8 12.2 0.40 11 140.0 14.94 15 11.31 51 16.0 1.19 9 13.5 0.37 11 141.4 17.94 16 11.32 54 17.3 0.75 9 12.8 0.42 10 156.4 15.32 17 11.40 63 18.8 0.67 10 14.1 0.32 13 158.2 14.10 18 11.43 63 19.4 0.65 14 12.8 0.35 15 162.3 12.04 19 11.48 56 16.4 0.94 14 12.9 0.69 9 135.4 15.38 20 11.55 55 17.8 0.84 10 13.6 0.43 14 149.0 12.52 Ave 10.42 57 16.9 0.82 10 12.3 0.41 11 145.2 13.83 +/- 0.89 5 1.5 0.17 3 0.9 0.10 2 15.9 1.82 Min 8.50 49 13.5 0.61 5 10.5 0.28 8 122.2 10.12 Max 11.55 70 19.4 1.19 15 14.1 0.69 15 179.0 17.94 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 HN PHE 70 - HG3 ARG+ 71 4.68 9 0.10 0.33 + + + + +* + ++ # peak 247 # SUP 3.99 Upper HN GLU- 40 - HB3 LYS+ 77 3.89 13 0.15 0.36 ++++ +++ *+ ++++ # peak 272 # SUP 1.28 HN GLU- 40 - HB2 LYS+ 80 # SUP 0.99 Upper HN GLU- 40 - HN LEU 82 4.38 16 0.37 0.67 ++++ +++ +++ ++*+++ # peak 276 # SUP 0.75 Upper HN HIS 51 - HN PHE 60 5.04 15 0.27 0.71 ++++++++ +* ++++ + # peak 324 # SUP 0.99 HN PHE 60 - HN ASN 65 # SUP 1.21 Upper HN PHE 60 - HB ILE 61 5.03 12 0.17 0.82 ++ +++*++ + + ++ # peak 325 # SUP 5.72 HG3 PRO 46 - HN PHE 60 # SUP 1.03 Upper HA HIS 51 - HN PHE 60 5.17 20 0.59 1.11 ++++++++++++*+++++++ # peak 328 # SUP 0.86 Upper HB3 TYR 59 - HN ILE 61 5.05 20 0.46 0.76 ++++++++++++++*+++++ # peak 461 # SUP 4.22 Upper HB2 CYS 53 - HN ALA 57 5.08 11 0.10 0.33 ++++++ + + + + * # peak 477 # SUP 2.13 Upper HN HIS 69 - HB3 PHE 70 4.86 8 0.09 0.32 ++ + *+ ++ + # peak 491 # SUP 4.95 Upper HB3 LYS+ 67 - HN HIS 69 5.15 6 0.08 0.25 + *+ + + + # peak 492 # SUP 5.83 Upper QD1 LEU 66 - HN HIS 69 5.50 8 0.11 0.34 + +++ +* + + # peak 494 # SUP 4.63 Upper HN HIS 69 - HZ PHE 70 5.46 10 0.16 0.49 +++++ + ++ *+ # peak 495 # SUP 3.36 Upper HN ASP- 42 - QD2 LEU 50 5.50 8 0.09 0.27 ++ ++ +* + + # peak 507 # SUP 1.81 Upper HN HIS 75 - HB3 LYS+ 76 3.84 20 0.27 0.42 +++++++++++++++*++++ # peak 519 # SUP 5.10 HN HIS 75 - HB3 LYS+ 77 # SUP 3.39 HB3 LYS+ 67 - HN HIS 75 # SUP 1.75 Upper HG3 LYS+ 67 - HN HIS 75 5.37 7 0.10 0.33 ++ *+ + + + # peak 530 # SUP 1.07 HN HIS 75 - HG2 ARG+ 78 # SUP 0.60 HN HIS 75 - HG2 LYS+ 77 # SUP 1.86 Upper HG3 ARG+ 78 - HN LYS+ 80 5.33 8 0.11 0.33 +*++ + + ++ # peak 551 # SUP 3.21 HN LYS+ 80 - HB3 GLU- 90 # SUP 0.69 Upper HN VAL 84 - HB3 GLU- 85 5.06 6 0.07 0.39 ++ + * + + # peak 561 # SUP 2.27 Upper HG2 LYS+ 77 - HN LEU 79 4.08 20 0.48 0.98 +*++++++++++++++++++ # peak 578 # SUP 2.89 Upper HG3 ARG+ 78 - HN LEU 79 4.73 14 0.23 0.58 +++ + + ++++*+ +++ # peak 582 # SUP 6.87 Upper HN LEU 50 - HB3 ARG+ 52 5.50 8 0.12 0.39 ++ + + ++ + * # peak 602 # SUP 0.57 Upper HN ASP- 42 - HN LEU 50 5.11 6 0.09 0.63 + + *++ + # peak 603 # SUP 2.02 HN GLY 48 - HN LEU 50 # SUP 2.31 Upper HN LEU 50 - HE ARG+ 52 5.50 7 0.07 0.28 +++ + + + * # peak 604 # SUP 0.57 Upper HB2 SER 72 - HN LYS+ 76 5.50 7 0.07 0.30 + + + ++ + * # peak 619 # SUP 2.71 Upper HN HIS 69 - HN SER 72 5.27 16 0.21 0.42 ++++++ + ++ ++++*++ # peak 632 # SUP 2.14 Upper HB2 CYS 56 - HN ARG+ 58 4.80 10 0.23 0.88 ++ *++ + + +++ # peak 656 # SUP 2.84 HN ARG+ 58 - HB2 PHE 60 # SUP 3.77 Upper HB3 ASP- 62 - HN SER 63 3.81 15 0.21 0.43 ++++++++ +++ +* ++ # peak 679 # SUP 2.61 HB2 PHE 60 - HN SER 63 # SUP 1.11 Upper HN GLY 48 - HA1 GLY 49 4.96 9 0.09 0.42 + ++ ++++ + * # peak 694 # SUP 3.68 Upper HN GLY 47 - HA1 GLY 49 5.14 20 0.36 0.49 ++*+++++++++++++++++ # peak 707 # SUP 1.93 Upper HN LEU 66 - HG2 LYS+ 67 5.21 8 0.12 0.49 + ++ + ++ *+ # peak 725 # SUP 4.84 Upper HN ARG+ 52 - HG LEU 66 4.43 6 0.06 0.25 +++ +* + # peak 737 # SUP 1.98 HN ARG+ 52 - QD2 LEU 82 # SUP 0.34 QD1 LEU 50 - HN ARG+ 52 # SUP 1.60 Upper HN ARG+ 52 - HG2 ARG+ 78 4.58 7 0.10 0.34 + ++ +++ * # peak 739 # SUP 0.94 HN ARG+ 52 - QB ALA 55 # SUP 1.11 Upper HN ARG+ 52 - HN CYS 53 3.95 20 0.39 0.55 +++++++++++++++*++++ # peak 741 # SUP 3.61 Upper HB2 PHE 41 - HN ARG+ 52 5.07 14 0.13 0.32 ++++ + + *++ + ++++ # peak 745 # SUP 1.71 HB3 PHE 41 - HN ARG+ 52 # SUP 0.68 HN ARG+ 52 - HB2 PHE 60 # SUP 2.09 Upper HN CYS 53 - QB ALA 55 4.49 11 0.16 0.62 ++ *+ ++ + ++++ # peak 755 # SUP 1.90 HN CYS 53 - HG2 ARG+ 78 # SUP 1.57 Upper HN LEU 45 - HD2 PRO 46 4.76 9 0.07 0.22 +++* ++ + ++ # peak 786 # SUP 3.58 Upper HA PRO 43 - HN LEU 45 5.01 7 0.14 0.63 +++ * +++ # peak 789 # SUP 1.89 Upper HG LEU 54 - HN ALA 55 4.70 7 0.12 0.59 + + + *+ + + # peak 799 # SUP 5.57 Upper HN TYR 59 - HB2 PHE 60 5.29 15 0.27 0.59 ++++++ + ++*+++ + + # peak 821 # SUP 0.02 HB3 HIS 51 - HN TYR 59 # SUP 0.02 Upper HN ASP- 44 - HG LEU 45 5.06 8 0.10 0.38 ++ ++ + + *+ # peak 844 # SUP 3.65 Upper HN GLY 49 - HB3 LEU 50 4.96 7 0.09 0.41 ++++ *++ # peak 865 # SUP 4.50 Upper HA TYR 59 - HN ASP- 62 5.23 18 0.33 0.96 + +++++*+++++++++++ # peak 887 # SUP 3.44 Upper QD PHE 60 - HN ASP- 62 5.23 9 0.11 0.44 + + + +++ *++ # peak 888 # SUP 6.18 Upper HN GLU- 85 - HA TYR 87 4.22 12 0.14 0.33 + ++++ +++*++ + # peak 902 # SUP 1.06 Upper HE ARG+ 58 - HB2 PHE 60 5.50 11 0.18 0.51 +++ + ++ ++ +*+ # peak 1171 # SUP 1.22 Upper HB3 LEU 45 - HN GLY 48 5.50 6 0.10 0.84 ++ + + +* # peak 1478 # SUP 3.26 HN GLY 48 - HB3 LEU 50 # SUP 1.86 Upper QG2 THR 64 - HA THR 68 3.36 12 0.12 0.25 ++ ++ ++* ++ ++ + # peak 19 # SUP 1.48 QG2 THR 64 - HA LYS+ 67 # SUP 1.06 HB3 SER 63 - QG2 THR 64 # SUP 0.83 Upper HA LYS+ 80 - HA VAL 84 4.37 8 0.11 0.43 + ++ * + +++ # peak 108 # SUP 0.68 HA GLN 81 - HA VAL 84 # SUP 1.12 Upper HA LYS+ 73 - HE3 LYS+ 73 4.13 6 0.05 0.17 + + + * + + # peak 186 # SUP 4.62 Upper HA LYS+ 80 - HE3 LYS+ 80 3.99 12 0.13 0.31 *++ +++ +++ + + + # peak 216 # SUP 4.64 Upper HA LEU 54 - HG3 ARG+ 78 3.21 6 0.12 0.52 ++ * + ++ # peak 238 # SUP 3.52 HA GLN 81 - HB3 GLU- 90 # SUP 0.24 Upper HA GLU- 40 - HG3 ARG+ 78 3.18 16 0.22 0.54 ++ + +++++++*++ + ++ # peak 277 # SUP 4.69 Upper QG2 VAL 84 - HA GLU- 85 3.56 7 0.08 0.34 +*++ + + + # peak 342 # SUP 2.27 Upper HG3 ARG+ 71 - HD3 ARG+ 71 2.40 9 0.11 0.30 +++ + ++ ++ * # peak 455 # SUP 4.26 Upper HD3 ARG+ 71 - HG3 LYS+ 73 2.45 11 0.12 0.44 *+++ +++ ++ + + # peak 477 # SUP 0.21 HB3 LEU 54 - HD3 ARG+ 71 # SUP 1.64 HB2 LEU 54 - HD3 ARG+ 71 # SUP 1.93 Upper HA GLU- 40 - HD3 LYS+ 80 3.33 8 0.10 0.37 *++++ + + + # peak 727 # SUP 1.59 Upper HB THR 64 - QG2 THR 68 3.85 7 0.06 0.27 + + + + + +* # peak 811 # SUP 2.74 Upper HG2 LYS+ 73 - HE3 LYS+ 73 3.45 9 0.06 0.15 +++ * + + +++ # peak 843 # SUP 4.08 Upper HA LEU 54 - QD1 LEU 54 3.59 12 0.11 0.24 +++++ + ++* +++ # peak 848 # SUP 4.82 QD1 LEU 54 - HA ALA 55 # SUP 2.61 Upper HA GLU- 40 - HG3 LYS+ 80 3.07 8 0.06 0.16 + ++ * ++++ # peak 867 # SUP 1.22 HA GLU- 40 - HG2 LYS+ 80 # SUP 1.74 Upper QD1 LEU 54 - HG3 ARG+ 71 4.46 6 0.08 0.26 + *+ + ++ # peak 877 # SUP 1.19 Upper HD3 PRO 46 - HB2 ARG+ 52 5.06 16 0.22 0.59 ++++ ++++*+ ++ ++++ # peak 955 # SUP 0.69 HD3 PRO 46 - HG LEU 50 # SUP 0.89 Upper HD2 PRO 46 - HB2 ARG+ 52 4.92 9 0.10 0.35 + + ++ + + ++ * # peak 956 # SUP 0.69 HD2 PRO 46 - HG LEU 50 # SUP 0.90 Upper HB3 LEU 54 - HG3 ARG+ 71 4.99 15 0.29 0.66 + ++*+++ + +++++++ # peak 1112 # SUP 2.24 HB2 LEU 54 - HG3 ARG+ 71 # SUP 2.80 Upper QD2 LEU 66 - HB3 LYS+ 67 5.50 6 0.11 0.53 + + *+ + + # peak 1167 # SUP 4.54 Upper HB2 ARG+ 52 - HG2 ARG+ 78 5.15 15 0.26 0.54 + + +++++ ++++ *+ ++ # peak 1201 # SUP 1.07 HB2 ARG+ 52 - QB ALA 55 # SUP 0.67 Upper HB2 TYR 87 - HB3 SER 88 4.76 7 0.06 0.19 + *+ ++ + + # peak 1281 # SUP 2.27 HB3 TYR 87 - HB3 SER 88 # SUP 2.79 Upper HB3 LYS+ 67 - HB3 PHE 70 5.50 8 0.15 0.52 + + + ++ *+ + # peak 1507 # SUP 0.02 HB3 PHE 70 - HB3 LYS+ 77 # SUP 0.02 HB3 PHE 70 - HB3 LYS+ 76 # SUP 0.02 Upper HB3 ARG+ 58 - HB2 PHE 60 5.50 9 0.17 0.56 ++ +++ + ++* # peak 1521 # SUP 5.38 HB2 CYS 56 - HB3 ARG+ 58 # SUP 0.96 Upper HA GLU- 40 - HD3 ARG+ 78 5.50 8 0.08 0.31 + +++++ * + # peak 1540 # SUP 2.03 Upper HB3 ASP- 42 - HB2 LEU 45 5.50 9 0.09 0.22 + ++++ + +* + # peak 1705 # SUP 3.87 Upper HB3 LYS+ 77 - HG2 ARG+ 78 5.50 16 0.23 0.45 + +++++ *++++ ++++ + # peak 1731 # SUP 3.23 Upper HB2 ARG+ 52 - HB2 TYR 59 5.50 8 0.12 0.54 + + + + + + *+ # peak 1767 # SUP 3.04 HG LEU 50 - HB2 TYR 59 # SUP 1.04 Upper HB2 ARG+ 52 - HB3 TYR 59 5.50 7 0.13 0.52 + +* ++ + + # peak 1768 # SUP 2.04 HG LEU 50 - HB3 TYR 59 # SUP 0.65 Upper HN ALA 55 - HB2 CYS 56 5.50 8 0.10 0.32 ++ +* + +++ # peak 1826 # SUP 3.08 Upper QD TYR 59 - HB2 PHE 60 3.76 10 0.10 0.31 ++ +++ + + *++ # peak 88 # SUP 6.25 QD TYR 59 - HB3 ASP- 62 # SUP 2.11 HD2 ARG+ 58 - QD TYR 59 # SUP 5.52 Upper HB3 TYR 59 - QD PHE 60 4.06 16 0.22 0.46 +++++*++ ++ ++++ ++ # peak 109 # SUP 7.21 QD PHE 60 - HB2 HIS 69 # SUP 1.07 Upper HB3 TYR 59 - QE PHE 60 4.77 11 0.21 0.62 *+++ + ++ + +++ # peak 154 # SUP 7.88 QE PHE 60 - HB2 HIS 69 # SUP 1.58 Upper QE PHE 60 - QD1 ILE 61 4.60 12 0.15 0.45 ++ +++ *+ + ++++ # peak 157 # SUP 4.12 QE PHE 60 - HG LEU 66 # SUP 1.44 Upper HN LEU 66 - QE PHE 70 4.34 20 0.62 1.19 ++++++++++++++*+++++ # peak 166 # SUP 3.02 Upper HB2 CYS 53 - HZ PHE 70 4.57 6 0.08 0.42 ++ ++ * + # peak 179 # SUP 0.69 HB2 PHE 60 - HZ PHE 70 # SUP 0.75 HB3 HIS 69 - HZ PHE 70 # SUP 3.27 Upper HB3 LYS+ 67 - HZ PHE 70 5.46 9 0.18 0.56 * + +++ +++ + # peak 184 # SUP 2.31 Upper QD1 LEU 50 - QE TYR 59 5.04 11 0.15 0.77 + +++ ++ ++++* # peak 227 # SUP 2.53 QE TYR 59 - QD1 ILE 61 # SUP 0.86 Angle PSI HIS 51 112.00 150.00 8 3.90 9.96 ++ + + *++ + Angle PHI PHE 60 220.00 256.00 7 4.30 8.68 ++ ++ * + + Angle PSI PHE 60 142.00 176.00 20 12.01 17.94 ++++++++++++++*+++++ Angle PSI THR 64 309.00 329.00 18 8.54 15.44 +++*+++++++++++ +++ Angle PHI ASN 65 287.00 307.00 14 7.33 12.65 ++ +++++ +++*+ ++ Angle PHI LEU 66 285.00 305.00 18 10.15 17.55 ++++++ +++* ++++++++ Angle PSI THR 68 309.00 329.00 17 7.17 10.53 ++ ++++++++++ ++*++ Angle PSI PHE 70 329.00 5.00 12 5.82 14.10 + ++++ +++ ++* + Angle PSI LYS+ 77 308.00 328.00 8 4.69 12.05 +++ + ++ * + Angle PHI ARG+ 78 287.00 307.00 7 3.15 9.82 ++ *+ ++ + Angle PSI ARG+ 78 312.00 332.00 17 6.60 10.94 ++++++++++ + *+++++ Angle PSI LEU 79 310.00 330.00 7 5.05 13.35 + * + ++ + + Angle PHI GLN 81 282.00 302.00 7 4.62 9.17 + *+ ++ + + 82 violated distance constraints. 13 violated angle constraints. RMSDs for residues 40..85: Average backbone RMSD to mean : 1.28 +/- 0.30 A (0.87..2.03 A) Average heavy atom RMSD to mean : 1.84 +/- 0.32 A (1.41..2.64 A)