Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.00 75 0.0075 0.31 1 3.5 0.30 0 0.3229 2.64 2 1.10 81 0.0078 0.32 1 4.2 0.28 0 0.2416 1.64 3 1.20 84 0.0085 0.29 1 4.7 0.21 0 0.2627 1.75 4 1.24 94 0.0081 0.32 2 4.8 0.26 0 0.3008 2.10 5 1.28 92 0.0090 0.31 1 4.5 0.30 0 0.2900 1.60 6 1.31 79 0.0073 0.34 3 4.7 0.30 0 0.2441 1.66 7 1.35 82 0.0088 0.31 1 4.9 0.31 0 0.3687 3.08 8 1.41 105 0.0093 0.32 2 5.0 0.28 0 0.2988 2.09 9 1.48 97 0.0101 0.30 2 4.9 0.29 0 0.4290 2.67 10 1.48 90 0.0099 0.35 2 5.0 0.29 0 0.2494 1.14 11 1.48 81 0.0092 0.41 2 5.1 0.26 0 0.2619 1.93 12 1.49 81 0.0091 0.32 2 4.6 0.28 0 0.3042 2.50 13 1.51 83 0.0090 0.32 2 5.0 0.28 0 0.2175 1.07 14 1.51 85 0.0094 0.30 3 4.9 0.27 0 0.3977 2.80 15 1.56 94 0.0099 0.31 2 5.4 0.25 0 0.3926 2.99 16 1.58 91 0.0093 0.31 3 5.3 0.28 0 0.2842 2.13 17 1.59 95 0.0097 0.32 1 5.5 0.27 0 0.1714 0.78 18 1.61 95 0.0090 0.30 2 5.7 0.23 0 0.3456 2.57 19 1.62 82 0.0113 0.64 1 4.7 0.30 0 0.2324 1.35 20 1.64 87 0.0082 0.26 2 5.9 0.29 0 0.2713 2.04 Ave 1.42 88 0.0090 0.33 2 4.9 0.28 0 0.2943 2.03 +/- 0.18 7 0.0009 0.08 1 0.5 0.02 0 0.0642 0.64 Min 1.00 75 0.0073 0.26 1 3.5 0.21 0 0.1714 0.78 Max 1.64 105 0.0113 0.64 3 5.9 0.31 0 0.4290 3.08 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA MET 11 - QD1 LEU 12 4.41 13 0.07 0.18 + + ++++ +++ +++* peak 4265 QD1 LEU 12 - HA THR 13 Upper QE MET 11 - QD1 LEU 73 3.98 7 0.02 0.09 + +++ *+ + peak 4243 Upper H LEU 12 - HG LEU 12 4.20 6 0.03 0.17 +++ + + * peak 525 Upper HB3 LEU 12 - HA3 GLY 16 4.71 9 0.03 0.12 + + + ++ ++* + peak 4309 Upper QD1 LEU 12 - QG2 THR 13 3.62 10 0.05 0.24 +++ ++++ *+ + peak 6100 QG2 THR 13 - QD1 LEU 73 Upper QD1 LEU 12 - HD3 PRO 19 4.78 9 0.05 0.18 + +++ + * ++ + peak 4267 Upper HA THR 13 - HG LEU 73 4.38 18 0.05 0.10 +++++++++ ++++++ *++ peak 4284 Upper HB2 PRO 19 - HA ALA 72 4.87 7 0.02 0.06 * ++ ++ ++ peak 5679 Upper HG3 PRO 19 - H VAL 20 4.00 7 0.01 0.04 + + ++ + + * peak 56 Upper HA VAL 20 - HB3 LEU 23 4.63 15 0.03 0.05 +*++++ +++ +++ +++ peak 4152 Upper QG1 VAL 20 - QE MET 21 4.55 20 0.06 0.13 +++++++++++++*++++++ peak 4441 Upper QG1 VAL 20 - H LEU 23 5.39 8 0.02 0.09 + ++* + + ++ peak 4417 Upper QG1 VAL 20 - HA LYS 65 5.18 20 0.04 0.08 +++++++++++++++*++++ peak 5456 Upper QG2 VAL 20 - H ALA 72 3.81 17 0.04 0.09 +*+ +++++++++ ++ +++ peak 5669 Upper HB2 MET 21 - H GLU 22 4.00 7 0.02 0.05 ++++ ++ * peak 3842 Upper HG3 MET 21 - H GLU 22 4.81 18 0.05 0.08 ++++++++++ ++ ++*+++ peak 3845 Upper H GLU 22 - HG3 GLU 22 4.01 20 0.10 0.15 ++++++++*+++++++++++ peak 583 Upper HG2 GLU 22 - H LEU 23 3.41 20 0.05 0.08 ++++++++*+++++++++++ peak 75 Upper HA LEU 23 - HD3 LYS 26 5.12 6 0.01 0.03 +* ++ ++ peak 4525 Upper QD1 LEU 23 - H GLU 77 5.11 16 0.03 0.07 +++++++ *+++++++ + peak 5808 Upper H ASN 24 - QD2 LEU 76 5.31 6 0.01 0.04 ++ + + + * peak 5785 Upper H GLU 25 - HG3 LYS 26 5.05 6 0.01 0.03 + * + ++ + peak 4502 Upper HB3 ARG 27 - H ARG 28 3.15 9 0.03 0.09 + + + + +*+ ++ peak 109 Upper H ARG 28 - HG2 ARG 28 3.39 17 0.09 0.35 ++ +++++ * +++++++++ peak 626 H ARG 28 - HG3 ARG 28 Upper HA ARG 28 - HD2 ARG 28 4.43 11 0.02 0.04 ++ + * + +++ +++ peak 1855 Upper HA ARG 28 - HD3 ARG 28 4.31 9 0.02 0.05 +++ + + + +*+ peak 1863 Upper HG2 ARG 28 - HA2 GLY 29 5.00 13 0.07 0.30 ++ ++ + *++++++ + peak 4562 HG3 ARG 28 - HA2 GLY 29 Upper H LEU 30 - QG2 VAL 50 5.15 6 0.02 0.10 ++ + *+ + peak 4579 Upper HA LEU 30 - HA VAL 52 3.31 20 0.09 0.11 ++++*+++++++++++++++ peak 6130 Upper HG LEU 30 - H LYS 31 4.78 9 0.02 0.04 ++ + * ++ ++ + peak 129 Upper H LYS 31 - HG2 LYS 31 3.98 17 0.08 0.14 +++++ ++++ +*++ ++++ peak 643 Upper HD2 LYS 31 - HG3 GLU 33 5.04 16 0.03 0.07 +++++ +++ ++++ +*++ peak 4666 Upper H TYR 32 - QE MET 48 5.61 8 0.02 0.04 ++*+ +++ + peak 4921 Upper HA TYR 32 - QG1 VAL 50 4.93 7 0.02 0.05 ++ + ++ * + peak 4999 Upper HB3 TYR 32 - HB3 MET 48 5.10 7 0.02 0.04 + +* +++ + peak 4618 Upper H GLU 33 - HA VAL 50 4.01 11 0.02 0.04 ++ *+ + + +++ ++ peak 6062 Upper H GLU 33 - QG2 VAL 50 5.08 13 0.02 0.06 +++ +++ +++ +*++ peak 4649 Upper H GLU 33 - HG3 LYS 68 5.30 13 0.03 0.06 + ++ *++ +++++ ++ peak 4647 Upper HG3 GLU 33 - QG2 ILE 35 4.86 20 0.07 0.12 +++++++++++++++++*++ peak 4663 Upper H LEU 34 - QG2 ILE 35 5.96 20 0.06 0.15 +++++++++++++++++*++ peak 4681 Upper QG2 ILE 35 - HG2 GLU 49 4.96 17 0.05 0.08 +++++++++ *++++ + ++ peak 4977 Upper HG12 ILE 35 - H SER 36 4.39 14 0.02 0.04 +++++ * +++++++ + peak 165 Upper HG12 ILE 35 - HB VAL 47 4.03 19 0.04 0.06 ++++*+++++++++ +++++ peak 6036 Upper QD1 ILE 35 - HB2 SER 36 6.03 9 0.02 0.08 + +++ ++ + * + peak 4740 Upper QD1 ILE 35 - HE22 GLN 58 3.96 10 0.02 0.04 ++ ++ ++ * + + + peak 4721 Upper HB3 SER 36 - H VAL 47 4.85 8 0.03 0.07 + *+ + + ++ + peak 4771 Upper HB3 PHE 46 - H VAL 47 4.18 11 0.02 0.06 ++ +++* + +++ + peak 195 Upper HA VAL 47 - H ALA 60 4.84 11 0.02 0.05 ++ + +++++++ * peak 5352 Upper H MET 48 - QB ALA 60 4.56 9 0.02 0.04 + + +++ +++ * peak 5344 Upper QE MET 48 - H GLU 49 3.84 6 0.02 0.07 ++ * ++ + peak 726 Upper QE MET 48 - HG2 LYS 64 4.40 13 0.03 0.13 +++*+ + ++ +++ + + peak 4870 Upper HA GLU 49 - HE22 GLN 58 6.20 20 0.05 0.07 ++++++++++*+++++++++ peak 5301 Upper HB2 GLU 49 - HG3 GLN 58 3.92 13 0.02 0.03 +++*+ +++++++ + peak 6044 Upper HB2 GLU 49 - QB ALA 71 4.84 20 0.09 0.12 ++++++++*+++++++++++ peak 4988 Upper HB3 GLU 49 - HB3 LYS 56 4.93 6 0.02 0.03 + + ++ *+ peak 4966 Upper HB VAL 50 - QB ALA 75 5.22 14 0.03 0.06 + ++++ ++*+ + +++ + peak 6108 Upper QG1 VAL 50 - H GLU 51 3.92 16 0.05 0.08 +++++ +*+ ++++ ++++ peak 219 Upper QG1 VAL 50 - H ALA 75 3.98 7 0.01 0.03 ++ + +++ * peak 5748 Upper HB2 GLU 51 - H GLY 54 5.06 19 0.05 0.06 ++*+++++++++ +++++++ peak 5158 Upper QG1 VAL 52 - HZ PHE 80 3.88 19 0.05 0.06 ++++++++++*+++++++ + peak 4730 Upper H GLY 54 - HG3 GLN 55 6.20 19 0.04 0.08 ++ ++++++++++++++*++ peak 5194 Upper H PHE 57 - QB ALA 74 5.07 13 0.04 0.11 ++*+ +++ +++ ++ + peak 5736 Upper QD PHE 57 - H ALA 75 3.94 20 0.07 0.09 +*++++++++++++++++++ peak 5738 Upper HZ PHE 57 - HG2 LYS 78 4.09 19 0.07 0.09 +++++++++*++++++++ + peak 5826 Upper HZ PHE 57 - H LEU 79 4.57 19 0.08 0.12 *+++++++++++++++++ + peak 5853 Upper HB2 GLN 58 - H GLY 59 4.02 18 0.04 0.06 ++++++*++ +++++++ ++ peak 265 Upper HA2 GLY 59 - H TYR 70 4.25 17 0.03 0.06 + + +++*+++++++ ++++ peak 5592 Upper HA3 GLY 59 - QB ALA 71 4.13 18 0.03 0.05 ++ *+ ++++++++++++++ peak 5328 Upper HA3 GLY 61 - H ALA 67 5.00 14 0.03 0.05 + + +++++++ + ++*+ peak 5516 Upper QG2 VAL 66 - QE TYR 70 4.61 20 0.04 0.08 +++++++*++++++++++++ peak 4688 Upper H LYS 68 - HD3 LYS 68 4.32 7 0.02 0.05 + + * ++ ++ peak 836 Upper HA TYR 70 - QD2 LEU 73 4.51 19 0.06 0.11 ++++++++++++++++ *++ peak 5608 Upper QD TYR 70 - QD2 LEU 73 4.65 20 0.05 0.11 +++*++++++++++++++++ peak 5707 Upper QE TYR 70 - QD2 LEU 73 5.22 19 0.04 0.07 ++++++++ +*+++++++++ peak 5614 Upper HA ALA 71 - QB ALA 74 3.39 8 0.01 0.03 + + + + * ++ + peak 4213 Upper HA ALA 71 - H ALA 75 5.34 6 0.01 0.04 ++ + *+ + peak 4214 Upper QB ALA 71 - QB ALA 74 4.40 20 0.05 0.08 ++*+++++++++++++++++ peak 5717 Upper H LEU 73 - QD1 LEU 73 3.86 17 0.03 0.05 ++++++ ++++++ ++++* peak 859 Upper H LEU 73 - QD2 LEU 73 3.79 19 0.08 0.13 +++++++++ +++++++++* peak 860 Upper HG LEU 73 - H ALA 74 4.68 20 0.17 0.20 +++++++++++++++++*++ peak 4069 Upper QD1 LEU 73 - HG3 GLU 77 3.93 20 0.13 0.16 +++++++++*++++++++++ peak 5802 Upper HA ALA 75 - HB2 LYS 78 3.69 6 0.01 0.04 + + +* ++ peak 4237 Upper H LEU 76 - QD2 LEU 76 4.16 12 0.03 0.07 +*+ +++ +++ ++ + peak 3250 Upper HA LEU 76 - HB3 PHE 80 4.66 8 0.02 0.10 + +++ ++ +* peak 6111 Upper QD1 LEU 76 - H GLU 77 4.43 14 0.03 0.11 ++ ++++ +++ ++ ++ * peak 4080 Upper QD1 LEU 76 - HB2 PHE 80 5.14 18 0.05 0.12 +++++++++++ ++ +++*+ peak 5885 Upper QD2 LEU 76 - H GLU 77 4.77 6 0.02 0.08 + + + + *+ peak 362 Upper HG2 GLU 77 - HA LYS 78 6.20 20 0.12 0.15 ++++++++++++++++*+++ peak 5818 Upper HG3 GLU 77 - H LYS 78 5.09 20 0.05 0.07 ++++++++++++++*+++++ peak 4086 Upper H LYS 78 - HG2 LYS 78 4.67 16 0.03 0.08 ++ ++ ++++++++ +++* peak 884 Upper HA LYS 78 - HD2 LYS 78 4.28 12 0.04 0.08 +++ ++++ + * ++ + peak 3338 Upper HB2 LYS 78 - HD2 LYS 78 2.86 20 0.33 0.64 ++++++++++++++++++*+ peak 3303 Upper HB2 LYS 78 - H LEU 79 3.56 11 0.03 0.07 + + +++*++ + + + peak 371 Upper HG2 LYS 78 - QD2 LEU 79 4.09 19 0.05 0.07 +*++++++++++++++++ + peak 5814 Upper QD2 LEU 79 - H PHE 80 4.30 17 0.05 0.08 + ++++*+++++ +++ +++ peak 385 Upper H ASP 82 - HB2 ASP 82 3.64 11 0.07 0.14 ++++ +++ *+++ peak 3502 Upper HB2 ASP 82 - H THR 83 3.86 8 0.03 0.22 +++ * ++++ peak 395 Upper HB3 ASP 82 - H THR 83 4.23 15 0.10 0.17 ++++ +++++ +++*++ peak 4111 Upper H THR 83 - HB THR 83 3.65 7 0.04 0.41 + + *++ + + peak 909 Upper H THR 83 - QG2 THR 83 3.69 6 0.02 0.07 + + *+ + + peak 910 Upper QD2 LEU 85 - QB ALA 86 3.53 10 0.04 0.18 ++ + * + +++++ peak 5963 QB ALA 86 - QD2 LEU 87 Upper HA LEU 87 - H ASP 88 3.13 6 0.02 0.10 + + + + *+ peak 415 Upper HB3 LEU 87 - H ASP 88 4.02 10 0.03 0.09 + + + ++ + ++ *+ peak 417 VdW HA ASN 18 - CD PRO 19 2.60 19 0.27 0.31 ++++++*++++++++++ ++ VdW CG LYS 31 - C LYS 31 2.90 7 0.20 0.23 + ++++ +* 103 violated distance restraints. 2 violated van der Waals restraints. 0 violated angle restraints. RMSDs for residues 21..66: Average backbone RMSD to mean : 0.48 +/- 0.15 A (0.26..0.90 A; 20 structures) Average heavy atom RMSD to mean : 0.92 +/- 0.17 A (0.69..1.28 A; 20 structures)