Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 14.37 200 0.0401 0.95 7 9.7 0.38 0 0.3520 2.55 2 14.44 183 0.0403 0.99 5 9.9 0.38 0 0.5204 3.06 3 14.61 185 0.0408 0.93 6 8.9 0.37 0 0.4177 3.38 4 14.64 192 0.0405 0.93 7 9.6 0.38 0 0.3844 2.41 5 14.83 196 0.0404 1.04 8 11.2 0.38 0 0.3009 2.19 6 14.93 190 0.0411 0.91 7 9.8 0.38 0 0.4696 3.58 7 14.93 189 0.0408 1.06 7 9.8 0.37 0 0.2769 1.84 8 15.01 195 0.0407 0.94 7 10.3 0.37 0 0.3722 2.73 9 15.08 189 0.0412 1.03 7 10.4 0.37 0 0.3972 2.85 10 15.08 203 0.0408 0.96 8 10.5 0.38 0 0.3188 2.33 11 15.15 182 0.0413 1.02 5 9.5 0.32 1 0.9971 8.67 12 15.19 197 0.0413 0.96 8 9.2 0.37 1 0.8238 7.06 13 15.19 191 0.0409 0.93 10 9.9 0.36 0 0.4859 2.62 14 15.25 193 0.0402 0.92 8 11.6 0.37 1 1.1545 10.01 15 15.33 195 0.0412 0.96 7 10.7 0.38 0 0.3719 2.12 16 15.34 180 0.0415 1.01 7 9.5 0.29 1 0.8967 7.59 17 15.37 186 0.0408 0.98 7 11.3 0.37 0 0.3882 2.15 18 15.38 196 0.0414 1.03 6 9.7 0.34 1 0.9786 8.30 19 15.52 184 0.0413 1.00 10 10.9 0.37 0 0.4130 2.51 20 15.52 193 0.0415 1.03 7 10.8 0.37 0 0.3702 2.01 Ave 15.06 191 0.0409 0.98 7 10.2 0.36 0 0.5345 4.00 +/- 0.33 6 0.0004 0.04 1 0.7 0.02 0 0.2635 2.58 Min 14.37 180 0.0401 0.91 5 8.9 0.29 0 0.2769 1.84 Max 15.52 203 0.0415 1.06 10 11.6 0.38 1 1.1545 10.01 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 LYS 13 - HD2 PRO 14 4.66 6 0.07 0.24 * + +++ + peak 4813 Upper HA ARG 23 - H ARG 26 4.00 9 0.02 0.13 + ++ + + + + + * peak 5345 Upper H ASP 24 - HB2 ASP 24 3.50 12 0.04 0.10 *++ ++ + + ++ ++ + peak 517 Upper HA ASP 24 - H ARG 26 4.76 7 0.02 0.08 ++ ++ ++* peak 4169 Upper HA ASP 24 - H ALA 28 5.02 6 0.02 0.14 + * + + + + peak 6057 Upper HB2 ASP 24 - QD1 ILE 68 4.11 6 0.01 0.04 + + + *+ + peak 4760 Upper HA GLU 25 - HG2 GLU 25 3.60 8 0.02 0.06 + ++ + * ++ + peak 1332 Upper HG2 GLU 25 - H ARG 26 4.53 18 0.12 0.20 ++++ +++++++++++++* peak 58 Upper HG2 GLU 25 - QD2 LEU 29 4.63 17 0.05 0.15 +*++ +++++ ++++++++ peak 4165 Upper HA ARG 26 - HB2 LEU 29 3.93 20 0.37 0.44 +++++++++*++++++++++ peak 5348 Upper HA ARG 26 - HB2 LEU 29 3.83 8 0.13 0.41 +++ * + + + + peak 5395 HG2 ARG 70 - HA ARG 71 Upper HA ARG 26 - HB3 LEU 29 3.90 20 0.52 0.56 *+++++++++++++++++++ peak 5394 Upper HA ARG 27 - QB ALA 30 2.85 16 0.03 0.04 ++++ + ++++*++++++ peak 5388 Upper HA ALA 28 - HG3 MET 31 4.71 7 0.02 0.06 + ++ + * + + peak 4202 HG3 MET 31 - HA GLN 61 Upper QB ALA 28 - QD1 ILE 33 3.70 20 0.19 0.27 +++++++++++++++++++* peak 5196 Upper H LEU 29 - HB2 LEU 29 2.89 20 0.63 0.65 +++++++++*++++++++++ peak 546 Upper H LEU 29 - H ALA 30 2.53 20 0.26 0.30 +++++++++++++++++++* peak 908 Upper HA LEU 29 - HG LEU 29 3.35 20 0.27 0.27 ++++++++++++++++*+++ peak 1480 Upper HA LEU 29 - QD1 LEU 29 3.43 20 0.64 0.66 +++++*++++++++++++++ peak 1481 Upper HA LEU 29 - QD1 LEU 29 3.55 10 0.03 0.09 ++ ++*+ + + ++ peak 1505 QD1 LEU 29 - HA ALA 30 Upper HA LEU 29 - QD2 LEU 29 3.19 20 0.28 0.45 +++++++++*++++++++++ peak 1482 Upper HB2 LEU 29 - HG LEU 29 2.40 20 0.34 0.41 +++++++++*++++++++++ peak 1499 Upper HB2 LEU 29 - QB ALA 30 4.36 20 0.13 0.19 +++++++++*++++++++++ peak 4843 Upper HB3 LEU 29 - HG LEU 29 2.62 20 0.31 0.32 +++++*++++++++++++++ peak 1500 Upper HB3 LEU 29 - H ALA 30 3.69 20 0.34 0.40 *+++++++++++++++++++ peak 82 Upper QD2 LEU 29 - HA ALA 30 5.33 20 0.29 0.35 +++++*++++++++++++++ peak 4188 Upper QD2 LEU 29 - QG2 THR 37 4.46 15 0.06 0.12 +++++++++* + + + ++ peak 4840 Upper HA MET 31 - HG2 MET 31 3.73 6 0.02 0.08 + ++ ++ * peak 1543 Upper HA MET 31 - H ILE 33 5.16 8 0.02 0.07 + + +++ +* + peak 5556 Upper HB2 MET 31 - HE21 GLN 61 5.69 6 0.02 0.07 + + +* + + peak 5932 Upper HG2 MET 31 - H LYS 32 4.86 18 0.19 0.42 ++++++++ ++++*+++++ peak 3774 Upper QE MET 31 - H LYS 32 5.12 19 0.14 0.36 ++++*++++++++++++ ++ peak 5087 Upper QE MET 31 - QD1 LEU 64 4.04 13 0.08 0.21 ++++ + +++* + +++ peak 5073 Upper H LYS 32 - HG3 LYS 32 3.68 15 0.05 0.10 + + +++ ++++++*+++ peak 565 Upper HA LYS 32 - HG3 LYS 32 3.68 8 0.03 0.09 + + *++ ++ + peak 1559 Upper HA LYS 32 - HE21 GLN 61 4.88 6 0.02 0.11 + ++ * ++ peak 4064 HA GLN 61 - HE21 GLN 61 Upper HA LYS 32 - HE22 GLN 61 5.04 7 0.03 0.11 + ++ ++ + * peak 4072 HA GLN 61 - HE22 GLN 61 Upper HG2 LYS 32 - H ILE 33 4.28 20 0.40 0.46 ++++++++++++++++*+++ peak 99 Upper HA ILE 33 - QD PHE 35 4.19 19 0.19 0.25 +++++++*+++++ ++++++ peak 4599 QD PHE 35 - HD2 PRO 36 Upper HG13 ILE 33 - H PHE 35 4.77 20 0.28 0.42 +*++++++++++++++++++ peak 4249 Upper QD1 ILE 33 - H GLN 61 4.60 20 0.17 0.29 ++++++++++*+++++++++ peak 4659 QD2 LEU 57 - H GLN 61 Upper HA PRO 34 - QE PHE 35 5.45 20 0.37 0.44 +++++++*++++++++++++ peak 5935 Upper HG3 PRO 34 - QE TYR 55 4.40 20 0.12 0.21 +++++++++++*++++++++ peak 4664 Upper HA PHE 35 - HG2 PRO 36 4.02 20 0.05 0.06 +++++++++++++++*++++ peak 5573 HA PHE 35 - HG3 PRO 36 Upper HA PHE 35 - QD1 LEU 51 4.83 19 0.12 0.36 +++++++++++++++ *+++ peak 5682 Upper HB3 PHE 35 - HD2 PRO 36 3.92 19 0.11 0.17 +++++++++++*+ ++++++ peak 5577 Upper QD PHE 35 - HZ PHE 35 3.66 20 0.14 0.14 ++*++*++++++++++++++ peak 4534 Upper QD PHE 35 - HG LEU 51 4.09 6 0.03 0.12 + +* ++ + peak 4564 Upper QD PHE 35 - HB3 TYR 55 4.29 19 0.11 0.16 ++++*++++++++ ++++++ peak 5716 Upper QE PHE 35 - H TYR 55 4.96 15 0.05 0.14 ++ ++ +* + ++++++++ peak 4974 Upper HZ PHE 35 - HG12 ILE 40 4.59 20 0.54 0.67 +++++++++++++*++++++ peak 4588 Upper HZ PHE 35 - HA VAL 65 4.27 9 0.03 0.08 + + ++ + ++ + * peak 4586 HZ PHE 48 - HA VAL 65 HZ PHE 48 - HA ARG 69 Upper HA PRO 36 - H ASP 38 4.38 14 0.03 0.08 ++++++++++ * + ++ peak 4290 Upper HB2 PRO 36 - HG3 LYS 39 5.81 19 0.51 0.60 ++++++++*++++ ++++++ peak 4876 Upper HB3 PRO 36 - H ASP 38 4.19 20 0.26 0.32 ++++*+++++++++++++++ peak 4291 Upper HG2 PRO 36 - H THR 37 4.20 20 0.33 0.39 ++++++++++++*+++++++ peak 115 Upper HG2 PRO 36 - QG2 THR 37 4.74 20 0.68 1.03 +++++++++++++++++*++ peak 4274 Upper HG2 PRO 36 - HE2 LYS 39 4.16 13 0.04 0.11 + + ++ *+++++ ++ + peak 5114 HG2 PRO 36 - HE3 LYS 39 Upper HA THR 37 - QG2 ILE 40 4.13 19 0.27 0.37 +++++++++++*+ ++++++ peak 4310 Upper HB THR 37 - H ASP 38 3.68 20 0.24 0.36 +++++++++++++*++++++ peak 121 Upper QG2 THR 37 - HG12 ILE 40 4.60 20 0.46 0.54 ++++++++*+++++++++++ peak 4277 Upper QG2 THR 37 - QG2 VAL 41 4.13 11 0.04 0.15 +++++ +++ ++ * peak 4885 QG2 THR 37 - HG12 ILE 68 Upper QG2 THR 37 - QG2 ILE 68 3.35 6 0.03 0.13 ++ + + * + peak 4284 QG2 THR 37 - QD1 ILE 68 Upper HA ASP 38 - QG1 VAL 41 4.65 20 0.23 0.32 +++++++++++++*++++++ peak 4334 Upper H LYS 39 - HG2 LYS 39 3.91 19 0.27 0.41 +++++++++++++ +*++++ peak 595 Upper H LYS 39 - HG3 LYS 39 3.99 19 0.52 0.61 +++++++++++++ +++*++ peak 596 Upper H LYS 39 - HD3 LYS 39 3.92 19 0.58 0.69 ++*++++++++++ ++++++ peak 598 Upper HA LYS 39 - HD2 LYS 39 3.79 20 0.31 0.49 +++++++++++++*++++++ peak 1839 HA LYS 39 - HD3 LYS 39 Upper HA LYS 39 - QD1 LEU 43 4.29 9 0.02 0.06 +* + + + ++ ++ peak 5357 Upper HB3 LYS 39 - QD1 LEU 43 4.23 6 0.01 0.05 + + ++ *+ peak 5109 Upper HB3 LYS 39 - QD2 LEU 51 4.84 20 0.18 0.25 +++++++++++++*++++++ peak 5205 Upper HB3 LYS 39 - QD2 LEU 51 4.49 20 0.10 0.16 +++++++*++++++++++++ peak 4515 QD2 LEU 51 - HB2 ARG 54 Upper HG2 LYS 39 - HD2 LYS 39 2.47 10 0.02 0.05 + ++ +++ *+ + + peak 1886 HG2 LYS 39 - HD3 LYS 39 Upper HG2 LYS 39 - QG2 ILE 40 4.72 20 0.29 0.40 ++++++++++++++*+++++ peak 5119 Upper HD2 LYS 39 - QD2 LEU 43 4.13 10 0.10 0.31 ++ + + + *++ ++ peak 5213 Upper HE3 LYS 39 - QD2 LEU 43 4.18 9 0.03 0.08 + + ++ +*+ + + peak 5116 Upper HB ILE 40 - QG1 VAL 41 4.97 20 0.29 0.49 +++++++++++++*++++++ peak 4350 Upper HB ILE 40 - QD PHE 48 5.07 9 0.03 0.13 + +* + +++++ peak 5613 Upper QG2 ILE 40 - QG2 VAL 65 3.65 6 0.02 0.12 ++ * + + + peak 4724 QD2 LEU 62 - QG2 VAL 65 QD1 LEU 64 - QG2 VAL 65 Upper QG2 ILE 40 - H ILE 68 3.45 13 0.05 0.14 + ++ ++++ ++ + + +* peak 755 H ILE 68 - HG12 ILE 68 Upper QD1 ILE 40 - QD1 LEU 51 4.52 6 0.03 0.16 + * + + ++ peak 5177 QD1 LEU 51 - QD1 LEU 57 Upper H VAL 41 - H LEU 43 4.21 10 0.03 0.09 ++ + ++ + ++ *+ peak 5631 Upper HB VAL 41 - HA3 GLY 72 5.49 8 0.02 0.11 ++ +++++ * peak 4799 Upper QG1 VAL 41 - HB2 ASN 42 4.95 20 0.22 0.35 +*++++++++++++++++++ peak 4351 Upper QG1 VAL 41 - HG2 ARG 69 4.41 14 0.10 0.17 ++++++++* + + + ++ peak 4903 Upper QG1 VAL 41 - HA3 GLY 72 3.94 6 0.02 0.10 + ++ + + * peak 4338 Upper QG2 VAL 41 - HD22 ASN 42 4.77 20 0.19 0.24 +++++++++++++++*++++ peak 4366 Upper QG2 VAL 41 - HA LYS 73 3.99 14 0.05 0.13 +++++ ++++ + *+ ++ peak 5402 Upper HA ASN 42 - H LEU 43 3.22 20 0.30 0.35 +++++++++++++*++++++ peak 3824 Upper H LEU 43 - QD1 LEU 43 3.71 20 0.17 0.33 +++++++++*++++++++++ peak 624 Upper H LEU 43 - QD2 LEU 43 3.68 6 0.04 0.18 + * + + ++ peak 625 Upper H LEU 43 - HD2 PRO 44 4.35 20 0.42 0.47 ++++++++++++*+++++++ peak 5640 Upper HB2 LEU 43 - HB2 ASP 47 5.18 8 0.05 0.16 +* + + +++ + peak 6129 Upper HB2 LEU 43 - HB3 ASP 47 4.96 12 0.08 0.18 + ++*++ +++ + ++ peak 4381 Upper QD1 LEU 43 - HD2 PRO 44 5.25 20 0.08 0.11 +++++*++++++++++++++ peak 4402 Upper QD1 LEU 43 - H ASP 47 4.96 20 0.31 0.34 +++++++++++++*++++++ peak 4933 Upper QD2 LEU 43 - HB3 PRO 44 4.45 13 0.07 0.35 ++ ++ ++ + +++++* peak 5216 HB3 MET 31 - QD1 LEU 64 Upper QD2 LEU 43 - QD PHE 48 5.07 20 0.34 0.40 ++++*+++++++++++++++ peak 4919 Upper QD2 LEU 43 - QD2 LEU 51 4.39 6 0.01 0.06 + + + + *+ peak 4916 Upper HA PRO 44 - QG1 VAL 45 4.94 20 0.07 0.11 *+++++++++++++++++++ peak 5654 Upper HA PRO 44 - QG2 VAL 45 4.76 20 0.37 0.40 +++++++++*++++++++++ peak 5650 Upper H VAL 45 - HA ASP 46 4.54 20 0.09 0.13 ++++++++++++++++*+++ peak 5814 H ARG 66 - HA ASP 67 Upper HA VAL 45 - HA PHE 48 5.22 20 0.35 0.44 +++++++++++++*++++++ peak 5665 Upper QG2 VAL 45 - H ASP 46 4.07 20 0.18 0.19 +++++++++++++*++++++ peak 165 Upper QG2 VAL 45 - H ASP 47 5.76 20 0.17 0.23 ++++++++++++++++++*+ peak 5653 Upper HA ASP 46 - H ASN 49 3.93 6 0.02 0.07 + + + *++ peak 4489 Upper HA ASP 46 - HB3 ASN 49 4.27 20 0.24 0.28 ++++++++++++++++++*+ peak 5360 Upper HA ASP 46 - HD21 ASN 49 4.58 20 0.14 0.18 ++++++++++++++++++*+ peak 4496 Upper HA ASP 46 - H GLU 50 4.55 19 0.07 0.16 +++++++*+++++ ++++++ peak 4507 Upper H ASP 47 - HB2 ASP 47 3.30 12 0.05 0.12 + +++*+ +++ + ++ peak 637 Upper H ASP 47 - HB3 ASP 47 3.18 6 0.02 0.12 + + * ++ + peak 638 Upper H ASP 47 - HB3 PHE 48 4.50 16 0.04 0.07 ++++++++++ + + *+++ peak 4429 H ASP 47 - HB2 ASN 49 Upper H ASP 47 - H GLU 50 4.91 12 0.03 0.08 + + ++ *++++ + + + peak 6130 Upper HA PHE 48 - QD1 LEU 51 4.51 13 0.09 0.16 + + *+ +++ ++ +++ + peak 4522 Upper QD PHE 48 - HZ PHE 48 3.11 20 0.69 0.69 ++++++++++++*++++++* peak 4546 Upper QD PHE 48 - QD1 LEU 51 5.19 10 0.03 0.08 + +++ ++++ * + peak 5686 Upper QE PHE 48 - H ASN 49 5.01 20 0.26 0.31 +++++++++++++++*++++ peak 5667 Upper QE PHE 48 - HG2 ARG 69 5.78 9 0.02 0.07 *+++ ++ + ++ peak 5981 Upper H ASN 49 - HB3 ASN 49 3.49 10 0.02 0.05 + + +++* ++++ peak 648 Upper H ASN 49 - HB2 GLU 50 4.39 20 0.34 0.41 +++++++++*++++++++++ peak 4480 Upper HA ASN 49 - H LEU 52 3.91 10 0.02 0.05 ++ + ++ ++ *++ peak 4542 Upper HA ASN 49 - HB3 LEU 52 3.83 19 0.09 0.16 +++++++ *+++++++++++ peak 4483 Upper HA ASN 49 - QD2 LEU 52 4.57 20 0.12 0.15 ++++++++++*+++++++++ peak 4548 Upper H GLU 50 - HG2 GLU 50 3.91 6 0.06 0.22 ++ ++ +* peak 655 Upper H GLU 50 - QB ALA 53 4.83 20 0.19 0.24 ++++++++*+++++++++++ peak 4501 Upper HB2 GLU 50 - QD1 LEU 51 5.48 6 0.08 0.38 ++ +* ++ peak 4949 HB3 GLU 50 - QD1 LEU 51 Upper HB3 GLU 50 - QB ALA 53 4.04 20 0.11 0.16 ++++++++++*+++++++++ peak 5699 Upper HG3 GLU 50 - H LEU 51 4.64 14 0.07 0.13 ++++++ +++ ++* ++ peak 192 Upper H LEU 51 - HG LEU 51 4.14 20 0.26 0.35 ++++++*+++++++++++++ peak 661 Upper HB2 LEU 51 - H LEU 52 3.31 6 0.02 0.05 + +* ++ + peak 666 H LEU 52 - HB2 LEU 52 Upper HB2 LEU 51 - QD TYR 55 4.32 19 0.08 0.14 + ++*+++++++++++++++ peak 4663 HG2 ARG 54 - QD TYR 55 Upper HB2 LEU 51 - QE TYR 55 4.08 20 0.27 0.51 +++++++*++++++++++++ peak 4645 Upper HB3 LEU 51 - H ALA 53 4.46 7 0.03 0.14 + + +* +++ peak 4964 H ALA 53 - HG3 ARG 54 Upper HG LEU 51 - QE TYR 55 3.84 13 0.14 0.37 + + +* +++ ++ +++ + peak 4646 Upper QD2 LEU 51 - QD TYR 55 4.50 6 0.03 0.11 * ++ ++ + peak 4665 Upper QD2 LEU 51 - QE TYR 55 3.90 20 0.29 0.42 ++++++++++++++*+++++ peak 4648 Upper H LEU 52 - HA ALA 53 5.20 20 0.09 0.15 +++++++++++++*++++++ peak 5702 Upper HA LEU 52 - QD2 LEU 62 5.06 8 0.02 0.07 * ++ + + + + + peak 5957 Upper HG LEU 52 - QD2 LEU 62 3.76 20 0.10 0.18 +++++++++++++++*++++ peak 5002 QD2 LEU 62 - QG1 VAL 65 QD2 LEU 62 - QG2 VAL 65 Upper QD1 LEU 52 - H ALA 53 4.51 20 0.08 0.14 +++*++++++++++++++++ peak 3866 Upper QD1 LEU 52 - QG2 VAL 65 4.78 8 0.02 0.05 + + + +++ +* peak 5315 Upper QD2 LEU 52 - H ALA 53 4.66 10 0.02 0.05 *++ ++ ++ + + + peak 3867 Upper HA ARG 54 - QD TYR 55 4.54 20 0.22 0.29 +++++*++++++++++++++ peak 4662 Upper HB3 ARG 54 - H TYR 55 3.85 14 0.07 0.18 + ++* ++++ + +++ ++ peak 213 Upper HG3 ARG 54 - QD TYR 55 5.45 11 0.04 0.10 + ++ *+ + + ++ ++ peak 5950 Upper H TYR 55 - HB3 TYR 55 3.56 20 0.31 0.39 +++++++++++++++++++* peak 685 Upper H TYR 55 - HD2 PRO 56 4.03 20 0.59 0.79 +++++++++++++++++*++ peak 4580 Upper HA TYR 55 - QE TYR 55 4.46 20 0.31 0.36 +++++++++++++*++++++ peak 4639 Upper HB3 TYR 55 - QD1 LEU 57 4.60 12 0.04 0.09 ++++++ +++ + * + peak 5149 Upper QD TYR 55 - QD2 LEU 57 4.09 20 0.13 0.21 +++++++++++++++*++++ peak 4636 Upper HB2 PRO 56 - H LEU 57 3.87 20 0.27 0.34 +++++++++++++*++++++ peak 219 HG3 PRO 56 - H LEU 57 Upper HB3 PRO 56 - H LEU 57 3.74 20 0.41 0.46 +++++++*++++++++++++ peak 220 HG2 PRO 56 - H LEU 57 Upper H LEU 57 - QD1 LEU 57 3.69 13 0.04 0.10 +++ * ++ ++++ +++ peak 694 Upper H LEU 57 - H THR 58 4.50 14 0.04 0.10 + ++++++ + + *+ +++ peak 928 Upper H LEU 57 - QD2 LEU 62 5.79 8 0.03 0.17 ++ + + + + *+ peak 5962 Upper HB3 LEU 57 - QD2 LEU 62 4.69 12 0.09 0.19 + ++ +* + + +++ ++ peak 4599 Upper QD1 LEU 57 - H THR 58 4.97 10 0.03 0.08 ++ ++ + + + +*+ peak 231 Upper H THR 58 - HA GLN 61 5.20 17 0.05 0.12 ++++++++ +++++++*+ peak 5757 Upper HA THR 58 - HB2 GLU 59 4.40 14 0.04 0.10 ++++ + +++*+ + ++ + peak 4628 Upper QG2 THR 58 - HB2 GLU 59 4.71 19 0.08 0.15 ++*++++++++++++ ++++ peak 4626 Upper QG2 THR 58 - HE21 GLN 61 5.36 18 0.07 0.13 ++++++++++++++ +*++ peak 5755 Upper HA GLU 59 - HB3 LEU 62 3.79 15 0.05 0.15 ++++ +++++ +* + ++ + peak 4638 Upper HA GLU 59 - QD2 LEU 62 3.95 18 0.08 0.15 *+++++++++++ ++++ ++ peak 5364 Upper HG2 GLU 59 - QD1 LEU 62 5.55 6 0.03 0.12 * ++ + + + peak 4642 Upper HA SER 60 - H ALA 63 3.80 20 0.13 0.20 ++++++++++++++++*+++ peak 4690 Upper H GLN 61 - HB3 LEU 62 5.44 20 0.17 0.24 ++++++++++++++++*+++ peak 5778 Upper HA GLN 61 - HE22 GLN 61 5.54 10 0.04 0.15 + + ++ ++ + *++ peak 6133 Upper HA GLN 61 - QD1 LEU 64 5.29 11 0.03 0.09 + ++ ++++ + + + * peak 4505 Upper H LEU 62 - HB3 LEU 62 3.10 20 0.05 0.07 ++++++++++++++++*+++ peak 721 H LEU 62 - HG LEU 62 Upper H LEU 62 - QD2 LEU 62 4.21 20 0.17 0.22 ++++++++++++++++++*+ peak 722 Upper HA LEU 62 - QD2 LEU 62 3.37 15 0.05 0.13 *+++++++ + ++ ++++ peak 2593 Upper HA LEU 62 - HA ALA 63 4.19 20 0.69 0.71 +++++++++++++++++*++ peak 4677 Upper HA LEU 62 - QG1 VAL 65 3.84 20 0.26 0.34 +++++++++*++++++++++ peak 4723 Upper HG LEU 62 - H ALA 63 4.73 20 0.18 0.21 +++++++++++++++++++* peak 3909 Upper QD1 LEU 62 - QG2 VAL 65 3.93 20 0.15 0.21 +++++++++*++++++++++ peak 5006 Upper QD1 LEU 62 - HG2 ARG 66 5.39 17 0.07 0.15 +++ +++ ++++*+++++ + peak 5373 Upper QD2 LEU 62 - H VAL 65 4.20 20 0.22 0.28 +++++++++*++++++++++ peak 270 QD1 LEU 64 - H VAL 65 Upper HA ALA 63 - HB2 ARG 66 4.36 20 0.19 0.28 ++++++++++*+++++++++ peak 5369 Upper HA ALA 63 - HG3 ARG 66 4.81 9 0.02 0.06 ++ + ++ ++ + * peak 4683 Upper QB ALA 63 - QD2 LEU 64 4.90 20 0.46 0.57 +++++++++*++++++++++ peak 4681 Upper H LEU 64 - HG LEU 64 3.99 20 0.36 0.42 +++++++++*++++++++++ peak 731 Upper H LEU 64 - QD1 LEU 64 4.07 20 0.22 0.29 ++++++++++++*+++++++ peak 2647 Upper H LEU 64 - HB VAL 65 5.19 13 0.06 0.14 + +++++++ + ++ *+ peak 4698 Upper HA LEU 64 - QD2 LEU 64 3.96 14 0.03 0.07 + +++ +++ +* +++ ++ peak 2617 Upper HB2 LEU 64 - QD1 ILE 68 3.91 20 0.11 0.18 +++++++++++++++++++* peak 5252 Upper HB3 LEU 64 - H VAL 65 3.84 19 0.06 0.11 +++++ ++++++++++++*+ peak 267 H VAL 65 - HG3 ARG 66 Upper QD1 LEU 64 - H VAL 65 4.66 6 0.02 0.08 + + * + + + peak 3919 Upper QD1 LEU 64 - HB2 ASP 67 4.39 18 0.05 0.09 ++++++ ++++++++++* + peak 4744 Upper QD1 LEU 64 - HB3 ASP 67 4.15 14 0.04 0.09 +++ ++++ + *++ +++ peak 5020 Upper H VAL 65 - QG1 VAL 65 3.65 20 0.08 0.09 ++++++++++*+++++++++ peak 2664 Upper QG1 VAL 65 - H ARG 69 3.80 17 0.08 0.20 ++ ++++++* +++++ +++ peak 762 H ARG 69 - HG2 ARG 69 Upper QG2 VAL 65 - HA ARG 66 4.53 20 0.73 0.81 ++++++++++*+++++++++ peak 5244 Upper H ARG 66 - HB2 ARG 66 3.54 20 0.06 0.08 +++++++++++++++++++* peak 741 Upper H ARG 66 - HB3 ASP 67 5.60 6 0.01 0.08 + + +* ++ peak 5813 Upper HA ARG 66 - H ARG 69 3.90 9 0.02 0.07 + + +++ ++ +* peak 5379 Upper HB3 ARG 66 - HA ASP 67 3.46 11 0.06 0.21 +++++ +*+ ++ + peak 4742 HA ASP 67 - HB2 ARG 70 HA ASP 67 - HB3 ARG 70 Upper HG2 ARG 66 - H ASP 67 4.42 16 0.04 0.10 ++*+++ + ++++++++ + peak 280 Upper HA ILE 68 - HB2 ARG 69 4.62 20 0.97 1.06 ++++++*+++++++++++++ peak 4748 Upper QD1 ILE 68 - H ARG 69 4.75 8 0.02 0.08 ++ ++ + * ++ peak 3939 Upper H ARG 69 - H ARG 70 2.71 7 0.04 0.17 ++ + * ++ + peak 940 Upper HB3 ARG 69 - H GLY 72 5.27 7 0.03 0.15 ++ ++ ++* peak 5839 HG3 ARG 69 - H GLY 72 Upper HG3 ARG 69 - H LYS 73 3.99 16 0.10 0.32 ++++ ++++ +++++++ * peak 790 H LYS 73 - HG3 LYS 73 Upper H ARG 70 - HG2 ARG 70 3.98 7 0.04 0.20 * + + ++ ++ peak 770 Upper HB2 ARG 70 - H GLY 72 4.60 8 0.05 0.22 + + +* ++ + + peak 5842 HB3 ARG 70 - H GLY 72 Upper HA ARG 71 - HG3 ARG 71 4.11 6 0.03 0.11 ++ + + * + peak 2929 Upper HA2 GLY 72 - HB2 LYS 73 4.62 20 0.13 0.72 ++++++++++++++++++*+ peak 5844 Upper H LYS 73 - HB3 LYS 73 3.13 18 0.10 0.28 ++++ ++++*++++++ +++ peak 788 Upper H LYS 73 - HD2 LYS 73 4.41 7 0.04 0.19 + + + + +*+ peak 792 H LYS 73 - HD3 LYS 73 Upper HA ASN 74 - QB ALA 77 3.44 16 0.05 0.23 +++ ++++++ *++++ + + peak 16040 Upper HB3 ASN 74 - QG1 VAL 76 5.94 19 0.26 0.48 ++++++++++++++++++ * peak 5990 HB3 ASN 74 - QG2 VAL 76 Upper HB3 ASN 74 - QB ALA 77 4.81 15 0.07 0.19 +++* +++++++++ ++ peak 5879 QB ALA 78 - HB3 ASN 80 Upper HD22 ASN 74 - QB ALA 77 5.14 6 0.02 0.18 + + + + +* peak 6021 QB ALA 78 - HD22 ASN 80 Upper H LYS 75 - HA VAL 76 5.13 18 0.14 0.23 + ++++++++++++++++ * peak 5851 Upper HA LYS 75 - H VAL 76 3.08 20 0.32 0.38 +++++++++++++*++++++ peak 339 Upper HB3 LYS 75 - H VAL 76 3.78 17 0.07 0.18 ++++ ++ +++++++ +++* peak 341 Upper HA VAL 76 - HB2 GLN 79 4.82 8 0.05 0.18 +* ++ ++ + + peak 16011 Upper HB VAL 76 - H ALA 77 3.72 17 0.53 0.93 ++ ++++++*++++++++ peak 350 Upper QG2 VAL 76 - HA ALA 78 3.96 20 0.39 0.56 +++*++++++++++++++++ peak 5430 Upper HA ALA 77 - HB3 ASN 80 4.57 12 0.08 0.36 +* ++ + + ++++ + + peak 15875 Upper HA ALA 78 - HB2 ASN 80 4.76 20 0.09 0.27 ++++++++++++++++++*+ peak 5869 Upper HA ALA 78 - HB2 TYR 81 4.50 10 0.06 0.27 *+ + +++ + +++ peak 5862 Upper QB ALA 78 - HB2 ASN 80 5.54 14 0.05 0.16 ++ +*+++ ++ ++++ + peak 5874 Upper QB ALA 78 - HD21 ASN 80 5.10 14 0.05 0.18 +*+ +++ +++ ++ +++ peak 6019 Upper QB ALA 78 - QE TYR 81 4.57 16 0.05 0.23 +++ ++++ ++++ *++++ peak 4686 Upper HA GLN 79 - QD TYR 81 4.89 8 0.02 0.09 + + *++ + + + peak 5868 QD TYR 81 - HA ARG 82 Upper HB2 TYR 81 - HB3 ARG 82 4.81 7 0.02 0.10 + + ++* ++ peak 5887 Upper H ILE 89 - HB ILE 89 3.51 6 0.03 0.10 * ++ + + + peak 877 VdW HA ARG 26 - CG LEU 29 2.60 20 0.26 0.29 +++*++++++++++++++++ VdW HA ILE 33 - CD PRO 34 2.60 20 0.28 0.31 +*++++++++++++++++++ VdW C ILE 33 - H PHE 35 2.45 20 0.36 0.38 +++++++++*++++++++++ VdW HA LEU 43 - CD PRO 44 2.60 20 0.28 0.30 +++++++++++++*++++++ VdW CG1 VAL 45 - C VAL 45 2.90 20 0.28 0.29 +++++++++++++*++++++ VdW CG GLU 50 - C GLU 50 2.90 6 0.06 0.22 ++ ++ +* VdW HA TYR 55 - CD PRO 56 2.60 12 0.23 0.30 + ++ +* + + +++ ++ 227 violated distance restraints. 7 violated van der Waals restraints. 0 violated angle restraints. RMSDs for residues 21..66: Average backbone RMSD to mean : 0.48 +/- 0.17 A (0.28..0.89 A; 20 structures) Average heavy atom RMSD to mean : 0.90 +/- 0.10 A (0.73..1.12 A; 20 structures)