Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 22.37 329 0.0375 1.03 10 11.9 0.30 2 1.4099 10.61 2 22.44 340 0.0373 1.03 10 12.6 0.35 1 1.5011 12.29 3 22.68 338 0.0375 1.04 10 12.4 0.30 1 1.5896 11.91 4 23.85 330 0.0385 1.04 8 13.8 0.30 3 1.7223 12.64 5 24.41 330 0.0388 1.13 12 13.6 0.35 2 1.2281 8.01 6 24.79 339 0.0387 1.03 12 15.6 0.36 1 1.4945 11.57 7 24.83 360 0.0391 1.03 12 14.5 0.27 3 1.7068 11.51 8 24.84 348 0.0392 1.03 12 14.3 0.27 1 1.3323 10.22 9 24.95 334 0.0399 1.14 9 11.9 0.30 1 1.4915 11.84 10 24.96 336 0.0394 1.03 10 14.3 0.28 2 1.2408 7.93 11 25.27 348 0.0396 1.04 11 14.3 0.30 3 1.6756 12.40 12 25.29 331 0.0399 1.04 11 12.0 0.36 2 1.9419 15.65 13 25.39 348 0.0387 1.04 15 16.0 0.42 4 2.1392 12.06 14 25.45 337 0.0401 1.14 9 14.1 0.25 2 1.1784 7.48 15 25.49 358 0.0393 1.04 15 14.7 0.35 1 1.4607 11.27 16 25.62 327 0.0404 1.14 10 12.1 0.30 2 1.2550 7.95 17 25.63 348 0.0406 1.04 6 11.4 0.26 2 1.5761 11.95 18 25.77 352 0.0399 1.04 13 14.0 0.34 2 1.3848 8.29 19 26.28 352 0.0403 1.04 14 13.6 0.34 2 1.2318 6.43 20 26.33 348 0.0397 1.03 15 15.7 0.39 1 1.4827 11.52 Ave 24.83 342 0.0392 1.05 11 13.6 0.32 2 1.5022 10.68 +/- 1.13 10 0.0009 0.04 2 1.3 0.04 1 0.2417 2.23 Min 22.37 327 0.0373 1.03 6 11.4 0.25 1 1.1784 6.43 Max 26.33 360 0.0406 1.14 15 16.0 0.42 4 2.1392 15.65 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 11 0.06 0.20 + ++ +*+ + ++ ++ peak 4265 QD1 LEU 12 - HA THR 13 Upper H LEU 12 - HG LEU 12 3.74 9 0.10 0.38 + + +++ * + ++ peak 525 Upper H LEU 12 - QG2 THR 13 4.98 14 0.09 0.35 ++ +++ *+ ++ ++ +++ peak 4287 H LYS 65 - QG1 VAL 66 Upper QD1 LEU 12 - HA THR 13 3.82 13 0.09 0.38 +++++++ + *++++ peak 6152 HA THR 13 - QD1 LEU 73 Upper HA THR 13 - QG2 THR 13 3.06 7 0.04 0.14 + + *++ + + peak 1204 Upper HB2 LYS 17 - H ASN 18 3.53 7 0.03 0.17 + + + + + *+ peak 45 HB3 LYS 17 - H ASN 18 Upper HD22 ASN 18 - HB2 MET 21 3.50 17 0.07 0.13 ++ ++ ++++++++++*++ peak 1513 H MET 21 - HB2 MET 21 Upper HD22 ASN 18 - HG3 MET 21 3.88 12 0.08 0.25 ++ *+ + +++ + +++ peak 5668 QD2 LEU 23 - H ALA 72 Upper HB2 PRO 19 - QE TYR 32 3.60 14 0.09 0.29 ++++ +++ +++ + *++ peak 4164 HG2 PRO 19 - QE TYR 32 HB VAL 20 - QE TYR 32 QE TYR 32 - HE3 LYS 68 HA GLU 22 - HB2 GLU 25 Upper HG3 PRO 19 - H VAL 20 3.76 13 0.07 0.19 + +++* + ++ ++ +++ peak 56 Upper HA VAL 20 - H GLU 22 3.44 8 0.07 0.71 + ++ + ++ +* peak 6151 HA THR 13 - QD2 LEU 73 Upper HA VAL 20 - H ASN 24 4.30 6 0.04 0.25 + * ++ + + peak 4303 HB2 LEU 12 - HA2 GLY 16 Upper QG1 VAL 20 - QE MET 21 4.29 17 0.10 0.21 +++ + ++++++ ++*++++ peak 4441 QG2 VAL 20 - QE MET 21 Upper QG1 VAL 20 - H GLU 22 4.01 19 0.19 0.33 *+++++++++++++++ +++ peak 5158 QG2 VAL 20 - H GLU 22 H GLU 22 - QD2 LEU 76 HB2 GLU 51 - H GLY 54 Upper QG1 VAL 20 - H LEU 23 4.48 9 0.03 0.10 + + + ++ +* + + peak 4921 QG1 VAL 20 - H ALA 72 H TYR 32 - QE MET 48 Upper QG1 VAL 20 - H LYS 68 3.93 17 0.09 0.31 +++++++ +++++*++++ peak 5727 QG2 VAL 20 - H LYS 68 HG3 LYS 64 - H LYS 68 HA ALA 71 - HA ALA 74 Upper QG2 VAL 20 - H ALA 72 3.49 10 0.06 0.17 + + *++ + + + + + peak 5622 QB ALA 71 - H LEU 73 Upper H MET 21 - HB2 MET 21 3.19 11 0.06 0.20 +* + + + + +++++ peak 577 H MET 21 - QE MET 21 Upper H MET 21 - H LEU 23 3.32 6 0.02 0.11 + ++ +* + peak 4898 HB3 MET 48 - QB ALA 71 Upper HA MET 21 - H GLU 25 4.18 8 0.05 0.23 ++ + +* ++ + peak 4453 QG2 THR 13 - HB3 GLU 22 Upper HA MET 21 - H GLU 25 3.89 8 0.04 0.18 ++++++ + * peak 4619 HB2 LEU 30 - QE TYR 32 Upper HB2 MET 21 - H GLU 22 3.27 6 0.04 0.32 ++ ++ + * peak 241 HB2 GLN 55 - H LYS 56 HG3 GLN 55 - H LYS 56 Upper HB2 MET 21 - H GLU 22 3.21 11 0.06 0.37 ++ ++++ + *+++ peak 582 QE MET 21 - H GLU 22 H GLU 22 - HG2 GLU 22 Upper HB3 MET 21 - QE MET 21 2.72 11 0.03 0.09 ++ + ++ *+ ++ ++ peak 1544 Upper HG3 MET 21 - H GLU 22 4.53 15 0.11 0.30 +++ ++++++++*+++ peak 3845 Upper H GLU 22 - HB2 GLU 22 3.34 17 0.13 0.23 ++++++ + *+++++++++ peak 580 Upper HA GLU 22 - HG3 GLU 22 3.68 20 0.10 0.14 +++++++++++*++++++++ peak 1573 Upper HA GLU 22 - H LEU 23 3.51 19 0.05 0.06 +++++++++*++++++ +++ peak 72 Upper HA GLU 22 - HG2 GLU 25 3.29 16 0.12 0.21 + * +++ +++++++++++ peak 3276 HA GLU 77 - HG2 GLU 77 Upper HB2 GLU 22 - H LEU 23 3.46 19 0.40 0.63 +++++++++++ ++++*+++ peak 73 Upper HB3 GLU 22 - HG2 GLU 22 2.94 19 0.06 0.07 ++++++++*++ ++++++++ peak 1569 Upper HB3 GLU 22 - H LEU 23 3.38 14 0.09 0.31 ++ +++ + * +++++++ peak 74 Upper HB3 GLU 22 - HG2 LYS 26 4.22 7 0.05 0.22 + * + + + + + peak 4308 HB3 GLU 22 - QD2 LEU 76 HB2 LEU 12 - HA3 GLY 16 Upper H LEU 23 - HG LEU 23 4.23 20 0.20 0.36 +++++++++++*++++++++ peak 588 Upper H LEU 23 - QD1 LEU 23 3.69 18 0.22 0.36 ++++*++ +++ ++++++++ peak 590 H LEU 23 - QD1 LEU 30 Upper H LEU 23 - QD2 LEU 23 3.42 19 0.53 0.71 ++++++++++* ++++++++ peak 589 H LEU 23 - HD3 LYS 26 Upper H LEU 23 - QD1 LEU 30 3.40 19 0.12 0.21 ++++++++++++++*+ +++ peak 4157 H ARG 28 - QD1 LEU 30 QD1 LEU 30 - H ALA 72 HA MET 21 - HB2 ASN 24 Upper HA LEU 23 - QD2 LEU 23 3.33 19 0.19 0.47 ++++++++++* ++++++++ peak 1583 HA LEU 23 - HD3 LYS 26 Upper HA LEU 23 - HB2 LYS 26 3.87 19 0.17 0.31 ++++*++++++ ++++++++ peak 4977 QG2 ILE 35 - HG2 GLU 49 QG1 VAL 47 - HG2 GLU 49 Upper HA LEU 23 - HB2 PHE 80 4.17 14 0.06 0.16 +*+ + +++ +++++++ peak 4701 HA LEU 76 - HB2 PHE 80 H ILE 35 - H MET 48 Upper HB2 LEU 23 - H GLU 25 3.22 20 0.29 0.32 ++++++++++++++*+++++ peak 599 H GLU 25 - HB2 GLU 25 Upper HB2 LEU 23 - H LYS 26 3.82 14 0.17 0.32 + ++ +++ +++ + +++* peak 92 HB2 GLU 25 - H LYS 26 Upper HB2 LEU 23 - QE TYR 32 3.25 18 0.12 0.19 ++++ ++++++++++ ++*+ peak 4586 QE TYR 32 - HE3 LYS 68 QD2 LEU 30 - QG2 VAL 50 Upper HB3 LEU 23 - H ASN 24 3.95 10 0.05 0.18 +++ + + +*+++ peak 80 Upper HB3 LEU 23 - QE TYR 32 4.32 9 0.05 0.23 + *+++ +++ + peak 4659 QE TYR 32 - HD2 LYS 68 QE TYR 32 - HD3 LYS 68 HG3 LYS 31 - HG2 GLU 33 Upper QD1 LEU 23 - HD2 ARG 27 4.96 11 0.04 0.17 + +++++ ++ *++ peak 4551 HG2 LYS 26 - HD2 ARG 27 HD2 ARG 27 - QD1 LEU 30 Upper QD1 LEU 23 - H PHE 80 4.04 13 0.07 0.23 ++++* ++ +++++ + peak 385 QD2 LEU 79 - H PHE 80 Upper QD2 LEU 23 - H ASN 24 4.10 14 0.09 0.23 + ++ ++++++ ++ ++* peak 82 H ASN 24 - HD3 LYS 26 Upper QD2 LEU 23 - H VAL 50 4.57 11 0.06 0.23 +++ + *+ +++ ++ peak 5789 H VAL 50 - QG2 VAL 52 HA LEU 76 - HA PHE 80 Upper QD2 LEU 23 - H GLU 51 3.91 11 0.06 0.21 ++ +++ ++++ +* peak 5050 HB3 LEU 30 - H GLU 51 H GLU 51 - QG2 VAL 52 Upper H ASN 24 - HB2 ASN 24 3.09 13 0.04 0.14 +++ + ++ *+ + ++++ peak 593 Upper H ASN 24 - HD22 ASN 24 5.28 20 0.12 0.24 ++++++++++++++*+++++ peak 452 Upper HB2 ASN 24 - HD22 ASN 24 3.68 20 0.09 0.18 +++++*++++++++++++++ peak 454 Upper HB3 ASN 24 - HD22 ASN 24 3.91 8 0.07 0.18 +++ + *+ + + peak 455 Upper H GLU 25 - HB2 GLU 25 3.56 16 0.04 0.08 +++++++ * +++++ +++ peak 1644 Upper H GLU 25 - HG2 GLU 25 3.44 13 0.20 0.42 + + +++ +++ + *+++ peak 601 Upper HA GLU 25 - HG2 GLU 25 3.26 16 0.16 0.29 +++ ++++++++ + *+++ peak 1642 Upper HA GLU 25 - HG3 GLU 25 3.66 14 0.15 0.26 + ++ *++ +++ + ++++ peak 1643 Upper HB2 GLU 25 - HE2 LYS 26 5.39 17 0.22 0.44 ++++++++ +++ ++++*+ peak 4529 HB2 GLU 25 - HE3 LYS 26 Upper HB3 GLU 25 - H LYS 26 3.70 7 0.01 0.04 ++ + * + ++ peak 93 Upper HG2 GLU 25 - HG2 LYS 26 4.67 9 0.04 0.40 ++ * ++ + +++ peak 6104 QD1 LEU 73 - HG2 GLU 77 Upper HG3 GLU 25 - HG2 LYS 26 3.93 15 0.15 0.48 ++++ +++ ++* + ++++ peak 5802 QD1 LEU 73 - HG3 GLU 77 Upper H LYS 26 - HB2 LYS 26 3.54 20 0.04 0.06 ++++++++++*+++++++++ peak 605 Upper H LYS 26 - HG2 LYS 26 3.36 15 0.08 0.43 +++ +++++ +*+++++ peak 607 H LYS 26 - QD1 LEU 30 Upper H LYS 26 - HB2 ARG 27 4.79 20 0.11 0.24 +++++++++++++++++++* peak 4527 Upper HA LYS 26 - HG2 LYS 26 3.78 14 0.03 0.07 +++ *+++ + ++++++ peak 1672 Upper HA LYS 26 - HD3 LYS 26 3.46 12 0.16 0.70 + + +++ + * + ++++ peak 1675 Upper HB2 LYS 26 - H ARG 27 3.75 19 0.16 0.32 +++++++++++ +++++*++ peak 98 Upper HG2 LYS 26 - HB3 PHE 80 2.91 7 0.02 0.10 + ++ + + +* peak 4864 QD2 LEU 76 - HB3 PHE 80 QE MET 48 - HB3 LYS 64 QE MET 48 - HD2 LYS 64 Upper HD3 LYS 26 - QD PHE 80 2.96 10 0.04 0.21 + + +* ++++ ++ peak 4864 QD2 LEU 30 - QD PHE 80 QB ALA 75 - QD PHE 80 QD1 LEU 76 - QD PHE 80 QE MET 48 - HB3 LYS 64 QE MET 48 - HD2 LYS 64 Upper HE2 LYS 26 - HB2 PHE 80 4.20 10 0.06 0.20 +++ ++ ++ + * + peak 4618 HE3 LYS 26 - HB2 PHE 80 HB3 TYR 32 - HB3 MET 48 Upper H ARG 27 - HB3 ARG 27 3.64 11 0.05 0.22 + + + ++ +++ ++* peak 616 Upper H ARG 27 - HG3 ARG 27 4.48 18 0.10 0.20 +*+++ +++++++++++++ peak 1790 Upper H ARG 27 - HD3 ARG 27 4.93 12 0.03 0.11 + + ++++ + +++* + peak 620 Upper H ARG 27 - H ARG 28 3.94 20 0.39 0.46 ++++++++++++++++*+++ peak 106 Upper H ARG 27 - HA ARG 28 4.47 20 0.25 0.37 +++++*++++++++++++++ peak 4556 Upper HB2 ARG 27 - H ARG 28 2.74 8 0.03 0.13 +++* ++ ++ peak 624 H ARG 28 - HB2 ARG 28 H ARG 28 - HB3 ARG 28 Upper HB3 ARG 27 - H ARG 28 2.97 18 0.15 0.39 +++++ +++++++++++ +* peak 109 Upper HG3 ARG 27 - H ARG 28 4.24 18 0.13 0.19 +++++ +++++++*+++++ peak 111 H ARG 28 - HG LEU 30 Upper HD2 ARG 27 - HA ARG 28 4.14 16 0.07 0.18 + ++ +++++++*+++++ peak 1821 HA ARG 28 - HD3 ARG 28 Upper H ARG 28 - HG2 ARG 28 3.01 7 0.20 0.62 + ++ +* ++ peak 626 H ARG 28 - HG3 ARG 28 Upper H ARG 28 - H GLY 29 4.33 18 0.18 0.24 +++++ +++++++++++ *+ peak 966 Upper HA ARG 28 - HG2 ARG 28 3.37 8 0.02 0.06 ++*+ + ++ + peak 1819 HA ARG 28 - HG3 ARG 28 Upper HA ARG 28 - HD2 ARG 28 4.17 11 0.10 0.34 ++ ++++ +* +++ peak 1855 Upper HA ARG 28 - HD3 ARG 28 4.31 8 0.04 0.16 + ++ +* +++ peak 1863 Upper HA ARG 28 - HA2 GLY 29 4.24 20 0.24 0.39 ++++++++++*+++++++++ peak 4559 Upper HA ARG 28 - HA3 GLY 29 4.50 10 0.03 0.22 ++ + + + ++ ++ * peak 4577 Upper HG2 ARG 28 - H GLY 29 3.85 6 0.02 0.18 ++ ++ + * peak 118 HG3 ARG 28 - H GLY 29 Upper HG2 ARG 28 - HA2 GLY 29 4.70 8 0.06 0.17 * ++ ++ +++ peak 4562 HG3 ARG 28 - HA2 GLY 29 Upper HG2 ARG 28 - HA3 GLY 29 4.65 7 0.09 0.32 + ++ ++ +* peak 4573 HG3 ARG 28 - HA3 GLY 29 HA3 GLY 29 - HB2 LEU 30 Upper HD2 ARG 28 - H GLY 29 5.58 7 0.02 0.08 + + + +* + + peak 3887 Upper H LEU 30 - HB2 LEU 30 3.12 12 0.26 0.53 +++++++ ++ ++* peak 634 Upper H LEU 30 - QD1 LEU 30 3.54 20 0.11 0.36 +++++++++++++++++++* peak 637 Upper H LEU 30 - H LYS 31 4.28 20 0.20 0.24 +++++++++++*++++++++ peak 968 Upper HA LEU 30 - QD1 LEU 30 3.83 12 0.03 0.08 +++*+++ ++ +++ peak 1881 Upper HA LEU 30 - H LYS 31 2.65 20 0.06 0.08 ++++*+++++++++++++++ peak 126 Upper HA LEU 30 - HB2 LYS 31 4.65 19 0.10 0.15 ++++++*++++++++++ ++ peak 4599 Upper HB2 LEU 30 - H VAL 52 3.95 20 0.31 0.61 +++++++++++++*++++++ peak 224 HB3 GLU 51 - H VAL 52 Upper HB3 LEU 30 - HB2 LYS 31 4.76 20 0.32 0.52 +++++++++++++++++++* peak 4603 QD2 LEU 30 - HB2 LYS 31 Upper HG LEU 30 - H LYS 31 4.50 20 0.16 0.21 ++++++++++++++++++*+ peak 129 Upper HG LEU 30 - QG2 VAL 50 4.24 20 0.31 0.45 ++++++++++*+++++++++ peak 4661 HB3 LYS 31 - HG2 GLU 33 Upper QD2 LEU 30 - H LYS 31 3.47 20 0.50 0.61 +++++++++++++++++++* peak 3896 Upper H LYS 31 - HB2 LYS 31 3.32 20 0.49 0.52 ++++++*+++++++++++++ peak 641 Upper H LYS 31 - HG2 LYS 31 3.98 20 0.44 0.53 +++++++++*++++++++++ peak 643 Upper H LYS 31 - HG3 LYS 31 4.22 20 0.30 0.42 +++++++++++++++++*++ peak 1958 Upper H LYS 31 - HD2 LYS 31 4.90 20 0.31 0.33 +++*++++++++++++++++ peak 1978 H LYS 31 - HD3 LYS 31 Upper HB2 LYS 31 - H TYR 32 3.60 20 0.34 0.43 +++++++++++++++++*++ peak 134 Upper HB2 LYS 31 - QD TYR 32 4.05 8 0.04 0.23 ++ + *+ ++ + peak 4606 QD TYR 32 - HB2 MET 48 Upper HB3 LYS 31 - H TYR 32 4.20 20 0.17 0.24 +++*++++++++++++++++ peak 3899 Upper HB3 LYS 31 - H TYR 32 3.64 20 0.19 0.28 +++++++++++++++*++++ peak 139 HD2 LYS 31 - H TYR 32 HD3 LYS 31 - H TYR 32 Upper HG2 LYS 31 - HG3 GLU 33 5.05 13 0.05 0.13 ++ ++*+ + +++++ + peak 4665 HG3 GLU 33 - HB3 LEU 34 Upper HG3 LYS 31 - H GLU 51 3.70 17 0.14 0.22 +++++ +*+++ +++++ ++ peak 218 HB VAL 50 - H GLU 51 Upper H TYR 32 - HB3 TYR 32 3.13 20 0.55 0.58 +++++++*++++++++++++ peak 652 Upper H TYR 32 - QE TYR 32 4.17 20 0.29 0.41 +++++++++++++*++++++ peak 653 Upper H TYR 32 - H GLU 33 4.27 20 0.24 0.29 +*++++++++++++++++++ peak 970 Upper H TYR 32 - HB2 GLU 33 4.81 20 0.21 0.36 +++++++++++++*++++++ peak 4607 H TYR 32 - QE MET 48 Upper HA TYR 32 - HB3 GLU 33 4.24 6 0.04 0.27 + + + + *+ peak 4611 HA TYR 32 - HB2 MET 48 Upper HA TYR 32 - HG3 GLU 33 4.94 7 0.04 0.15 + + * ++ ++ peak 4643 Upper HA TYR 32 - QG1 VAL 50 3.88 7 0.03 0.13 ++ * + +++ peak 4677 QD1 LEU 34 - HG3 LYS 64 Upper HB2 TYR 32 - H GLU 33 3.94 17 0.10 0.26 ++++ ++++* +++++ +++ peak 144 Upper HB2 TYR 32 - H GLU 49 4.57 17 0.10 0.29 +++++ +++ ++++++*++ peak 207 HG2 MET 48 - H GLU 49 Upper QD TYR 32 - H GLU 33 4.30 6 0.02 0.09 + ++ * + + peak 147 Upper QD TYR 32 - QG1 VAL 50 3.89 10 0.04 0.20 ++ + + +++ +*+ peak 4558 H ARG 28 - QD1 LEU 30 Upper QD TYR 32 - H TYR 70 4.09 9 0.09 0.39 ++ +++ ++ *+ peak 5800 QD TYR 32 - H ALA 72 HG LEU 73 - HG3 GLU 77 HG3 GLU 77 - HB3 LEU 85 HG3 GLU 77 - HG LEU 85 Upper QD TYR 32 - H ALA 72 4.43 16 0.08 0.22 +*+++++++ ++++++ + peak 4992 H VAL 50 - HG3 GLN 58 Upper QE TYR 32 - QE MET 48 4.52 20 0.29 0.44 +++++++++++++++++*++ peak 4781 QD1 LEU 34 - H THR 38 Upper QE TYR 32 - HB2 LYS 68 3.57 19 0.07 0.11 ++++++++++++*+++ +++ peak 5638 QE TYR 32 - QB ALA 71 Upper H GLU 33 - HB2 GLU 33 3.54 12 0.15 0.32 +* ++++ + ++++ + peak 2044 HB2 GLU 33 - H GLU 49 Upper H GLU 33 - HG2 GLU 33 4.00 7 0.05 0.16 ++ ++ + *+ peak 2056 HG2 GLU 33 - H GLU 49 Upper H GLU 33 - HG3 GLU 33 3.75 7 0.05 0.18 *+ ++ + ++ peak 660 Upper H GLU 33 - HG13 ILE 35 2.39 20 0.33 0.51 +++++++++++++++++*++ peak 6131 HG13 ILE 35 - H GLU 49 HA LEU 30 - HA VAL 52 Upper H GLU 33 - QG2 VAL 50 3.83 15 0.05 0.12 + + *++++ +++ +++++ peak 5216 HG2 GLU 51 - HG2 LYS 56 HG3 GLU 51 - HG2 LYS 56 Upper H GLU 33 - QG2 VAL 50 3.99 6 0.05 0.40 + + +* ++ peak 4274 QD2 LEU 12 - HB2 ASN 18 QD2 LEU 12 - HB3 ASN 18 Upper HA GLU 33 - HG2 GLU 33 3.87 6 0.02 0.09 + *+ + + + peak 2057 Upper HA GLU 33 - HB3 LEU 34 4.24 20 0.21 0.29 +++++++++++++++++*++ peak 4650 Upper HB2 GLU 33 - HG3 GLU 33 2.86 10 0.03 0.13 + +++ + + + * ++ peak 2049 Upper HB3 GLU 33 - H GLU 49 3.40 7 0.03 0.11 ++ + ++ +* peak 205 HB2 MET 48 - H GLU 49 Upper HG2 GLU 33 - H LEU 34 4.13 14 0.28 0.49 + ++ + *+++++ ++++ peak 152 Upper HG3 GLU 33 - H LEU 34 3.81 6 0.02 0.17 ++* ++ + peak 153 Upper H LEU 34 - HG LEU 34 3.87 20 0.47 0.61 +++++*++++++++++++++ peak 665 Upper H LEU 34 - QD1 LEU 34 4.06 20 0.26 0.37 +++++++++++*++++++++ peak 667 Upper H LEU 34 - QD2 LEU 34 3.91 20 0.40 0.51 ++++++++*+++++++++++ peak 666 Upper H LEU 34 - QG2 ILE 35 5.02 20 0.56 0.65 ++++++++++++++++*+++ peak 4681 Upper H LEU 34 - HB3 GLU 49 4.21 15 0.07 0.20 +++++ ++++ ++*++ + peak 4219 HB3 GLU 49 - H PHE 57 HA ALA 72 - H LEU 76 Upper HA LEU 34 - HB ILE 35 4.87 20 0.35 0.51 ++++*+++++++++++++++ peak 4706 Upper HA LEU 34 - QG2 ILE 35 4.50 20 0.58 0.66 ++++++++++++++++*+++ peak 4707 Upper QD1 LEU 34 - HB VAL 47 3.15 11 0.04 0.19 + ++ + +++ +* + + peak 6098 QD1 LEU 34 - QE MET 48 HB2 ASN 63 - QG1 VAL 66 HB3 ASN 63 - QG1 VAL 66 Upper QD1 LEU 34 - H MET 48 3.28 7 0.02 0.10 + ++ * + + + peak 4672 HG13 ILE 35 - H MET 48 QD1 LEU 34 - HB2 PHE 46 QD1 LEU 34 - HB3 PHE 46 Upper QD1 LEU 34 - H GLU 49 3.95 13 0.06 0.13 +++ ++ + + +++* + + peak 5629 HG13 ILE 35 - H GLU 49 QD PHE 57 - HA ALA 71 Upper QD1 LEU 34 - HA LYS 64 3.93 7 0.02 0.11 + * +++ + + peak 5804 HA LYS 64 - HD2 LYS 68 HA LYS 64 - HD3 LYS 68 QD1 LEU 73 - HG2 GLU 77 Upper QD1 LEU 34 - HE2 LYS 64 3.60 8 0.03 0.12 + ++ + +*++ peak 5393 QD1 LEU 34 - HE3 LYS 64 H ASN 63 - QB ALA 67 Upper QD2 LEU 34 - H SER 36 4.10 17 0.08 0.22 ++ ++++++++++++* ++ peak 4802 H THR 38 - HD2 LYS 44 Upper QD2 LEU 34 - HA SER 36 3.85 7 0.03 0.11 ++ + + ++* peak 4548 HA SER 36 - QG2 THR 38 QD1 LEU 23 - HG2 ARG 27 HG2 ARG 27 - QD1 LEU 30 Upper QD2 LEU 34 - HA GLU 37 4.23 7 0.03 0.16 +++ ++ +* peak 5122 HA LEU 23 - QG1 VAL 52 HA LEU 23 - QG2 VAL 52 QG2 VAL 52 - HA ALA 72 Upper QD2 LEU 34 - HA GLU 37 3.41 6 0.02 0.11 ++ +* + + peak 6035 HB3 LEU 34 - QE MET 48 Upper QD2 LEU 34 - HB3 PHE 46 4.31 6 0.02 0.12 +*+ + + + peak 5410 QD2 LEU 34 - HG2 MET 48 HB3 ASN 63 - H LYS 65 Upper QD2 LEU 34 - QE MET 48 3.68 20 0.43 0.58 ++++*+++++++++++++++ peak 5246 H GLU 51 - H PHE 57 Upper QD2 LEU 34 - QB ALA 67 4.38 20 0.20 0.35 ++++++*+++++++++++++ peak 5507 QG2 VAL 66 - QB ALA 67 Upper H ILE 35 - QG2 ILE 35 3.31 15 0.06 0.14 ++* ++++ ++ ++++++ peak 671 H ILE 35 - QG1 VAL 47 Upper H ILE 35 - QG2 ILE 35 3.73 19 0.07 0.17 ++++ *++++++++++++++ peak 2124 Upper HB ILE 35 - HE21 GLN 58 3.96 9 0.04 0.16 + *+++ +++ + peak 501 HB3 GLN 58 - HE21 GLN 58 Upper QG2 ILE 35 - H SER 36 3.08 15 0.06 0.24 ++++ *+++ + +++++ + peak 164 H SER 36 - QG1 VAL 47 H SER 36 - QG2 VAL 47 Upper QG2 ILE 35 - H SER 36 4.00 20 0.16 0.24 +++*++++++++++++++++ peak 3924 Upper QG2 ILE 35 - HA SER 36 3.99 7 0.02 0.12 + + + * + + + peak 4767 HA SER 36 - QG1 VAL 47 HA SER 36 - QG2 VAL 47 Upper QG2 ILE 35 - HB2 SER 36 4.32 20 0.42 0.68 ++++*+++++++++++++++ peak 4738 Upper QG2 ILE 35 - HB3 SER 36 4.20 20 0.28 0.49 +++++++++*++++++++++ peak 4739 Upper QG2 ILE 35 - HB3 SER 36 3.15 15 0.07 0.16 ++++* ++ +++ + ++++ peak 4765 HB3 SER 36 - QG1 VAL 47 HB3 SER 36 - QG2 VAL 47 Upper QG2 ILE 35 - H VAL 47 4.75 18 0.09 0.26 ++++*+++++++++++ ++ peak 4896 QG2 ILE 35 - H GLN 58 HG3 MET 48 - HB2 LYS 68 Upper QG2 ILE 35 - HG3 GLU 49 4.59 7 0.02 0.08 ++ * ++++ peak 5600 QG1 VAL 47 - HG3 GLU 49 QG1 VAL 66 - HB3 TYR 70 Upper QG2 ILE 35 - HG3 GLU 49 4.49 16 0.14 0.31 + ++ +++++++++ +*++ peak 5789 QG1 VAL 47 - HG3 GLU 49 HA LEU 76 - HA PHE 80 Upper QD1 ILE 35 - HB2 SER 36 5.24 19 0.53 0.83 +++++ +++*++++++++++ peak 4760 Upper QD1 ILE 35 - HB3 SER 36 5.45 19 0.58 0.68 +++++ ++++++*+++++++ peak 4741 Upper HB2 SER 36 - H GLU 37 3.89 9 0.03 0.10 + ++ +++ + *+ peak 3929 Upper HB2 SER 36 - HB2 GLU 37 5.02 20 0.25 0.56 +++++++++*++++++++++ peak 4756 HB2 SER 36 - HB3 GLU 37 Upper HB2 SER 36 - H VAL 47 3.92 14 0.10 0.35 ++++ + ++*+ ++ + ++ peak 4758 QD2 LEU 34 - HB2 SER 36 HB2 SER 36 - QG2 THR 38 Upper HB3 SER 36 - HB2 GLU 37 4.90 20 0.66 0.75 +++++++++++++++++++* peak 4762 HB3 SER 36 - HB3 GLU 37 Upper HB3 SER 36 - H VAL 47 3.93 16 0.12 0.40 + + ++*++++++ +++++ peak 4644 HD3 LYS 44 - HZ PHE 46 Upper H GLU 37 - H THR 38 3.88 15 0.14 0.48 ++* + ++ +++ ++++++ peak 172 Upper HB2 GLU 37 - QD PHE 46 3.29 6 0.02 0.09 +* + + ++ peak 4157 HB2 LYS 44 - QD PHE 46 QD PHE 46 - HB VAL 66 HA MET 21 - HB2 ASN 24 Upper HB3 GLU 37 - H THR 38 4.07 10 0.04 0.21 ++ ++* +++ ++ peak 175 Upper H THR 38 - H GLY 39 4.07 20 0.23 0.36 ++++++*+++++++++++++ peak 976 Upper HA THR 38 - QG2 THR 38 3.09 10 0.05 0.12 ++++++ ++ +* peak 2197 Upper HB THR 38 - HA2 GLY 39 5.56 8 0.05 0.17 +++ + ++ +* peak 4786 Upper QG2 THR 38 - H GLY 39 3.80 8 0.02 0.09 ++ * + + +++ peak 3938 Upper HA3 GLY 39 - H GLY 40 3.45 9 0.03 0.08 ++ + + ++* ++ peak 184 Upper H LYS 44 - HB3 LYS 44 3.45 17 0.12 0.54 +++++++ + +++ ++++*+ peak 702 Upper H LYS 44 - HD3 LYS 44 4.51 9 0.02 0.08 * +++ ++ ++ + peak 706 Upper HG2 LYS 44 - HD2 LYS 44 2.72 9 0.03 0.20 + +++ + + ++ * peak 2300 Upper HB3 PHE 46 - HZ PHE 46 4.75 20 1.03 1.04 ++++++++++++*+++++++ peak 4641 Upper HB3 PHE 46 - H VAL 47 3.72 14 0.10 0.50 ++ +++++ + + +*+ ++ peak 195 Upper HB3 PHE 46 - HA ALA 60 4.35 10 0.05 0.15 + + + ++ ++ ++* peak 5158 HG2 MET 48 - HA ALA 60 HB2 GLU 51 - H GLY 54 Upper QD PHE 46 - HG3 LYS 64 3.08 8 0.06 0.41 +++* + ++ + peak 1084 H LEU 73 - H ALA 75 Upper QD PHE 46 - HD2 LYS 64 4.23 6 0.02 0.17 + + + + + * peak 4663 HG3 GLU 33 - QG2 ILE 35 Upper QE PHE 46 - QG2 VAL 66 4.04 6 0.07 0.58 + + + + * + peak 4241 QG2 VAL 66 - QD TYR 70 QE MET 11 - HA VAL 66 Upper HA VAL 47 - H ALA 60 3.99 14 0.07 0.21 ++ *++ ++++++++ + peak 5314 HB3 GLU 49 - HE22 GLN 58 HG2 GLU 49 - HE22 GLN 58 Upper HA VAL 47 - QB ALA 60 3.51 11 0.08 0.30 + + + + *+ ++ +++ peak 4594 QD2 LEU 30 - QE PHE 80 Upper HB VAL 47 - H MET 48 3.84 20 0.19 0.26 *+++++++++++++++++++ peak 720 H MET 48 - QE MET 48 Upper QG1 VAL 47 - HA2 GLY 59 4.23 6 0.03 0.16 + ++ * + + peak 5304 QG2 VAL 47 - HA2 GLY 59 HB3 LYS 56 - HE21 GLN 58 Upper QG1 VAL 47 - H ALA 60 3.80 11 0.11 0.26 + + + + +++ + *++ peak 6138 QG2 VAL 47 - H ALA 60 HG3 PRO 19 - HB3 LEU 73 Upper QG1 VAL 47 - H ALA 71 3.34 13 0.06 0.27 +++ +*+ + ++ ++++ peak 5198 HG3 LYS 68 - H ALA 71 H ALA 71 - QD1 LEU 73 H VAL 52 - H GLN 55 Upper H MET 48 - HB2 MET 48 3.40 12 0.21 0.41 ++* +++ ++ +++ + peak 716 Upper H MET 48 - HB3 MET 48 3.31 8 0.16 0.42 ++ + ++ ++ * peak 717 Upper H MET 48 - HA GLN 58 4.24 15 0.10 0.26 ++++++ + ++ + +++*+ peak 5528 QE TYR 32 - HG3 LYS 68 Upper H MET 48 - HA ALA 60 3.41 8 0.03 0.15 + * ++ + ++ + peak 5439 QE MET 48 - HD3 LYS 64 Upper H MET 48 - QB ALA 60 4.09 12 0.08 0.27 + + * ++ ++++ +++ peak 5199 HA GLN 55 - QE PHE 57 Upper H MET 48 - QB ALA 60 3.94 18 0.08 0.18 +++++ +++++++*+++++ peak 5679 HB2 PRO 19 - HA ALA 72 HB3 PRO 19 - HA ALA 72 Upper H MET 48 - H GLY 61 4.69 10 0.03 0.15 ++++ + + + +* + peak 4887 QE MET 48 - HA LYS 65 Upper HB2 MET 48 - QG1 VAL 50 3.99 19 0.12 0.26 + ++++++++++++++*+++ peak 5303 QG1 VAL 50 - QB ALA 74 HB2 LYS 56 - HE21 GLN 58 Upper HB3 MET 48 - QE MET 48 3.09 12 0.09 0.24 +++ +++ ++ +++ * peak 2447 Upper HG2 MET 48 - H ASN 63 3.18 10 0.03 0.16 ++* +++++ ++ peak 6038 HG2 MET 48 - H ALA 69 QD2 LEU 30 - QG2 VAL 50 QG2 VAL 50 - QB ALA 75 Upper HG3 MET 48 - H GLU 49 4.69 19 0.10 0.20 ++++++++++ +++++*+++ peak 208 Upper QE MET 48 - HG2 LYS 64 3.50 12 0.08 0.23 ++ ++++ ++ +*+ + peak 5738 QD PHE 57 - H ALA 75 H ALA 75 - H LYS 78 Upper QE MET 48 - HG3 LYS 64 3.39 10 0.04 0.10 ++ ++ ++ +++ * peak 4801 H THR 38 - HD3 LYS 44 H THR 38 - HG3 ARG 45 Upper QE MET 48 - H LYS 68 4.10 18 0.10 0.21 ++++++ ++++++*+ ++++ peak 5235 H VAL 52 - HG2 LYS 56 Upper H GLU 49 - HB3 LYS 56 3.53 11 0.06 0.17 +++ ++ ++ + + * + peak 4677 H GLU 49 - QB ALA 67 H GLU 49 - HG2 LYS 68 HB3 ARG 27 - HZ PHE 80 HZ PHE 57 - HG2 LYS 78 Upper HA GLU 49 - H PHE 57 3.46 9 0.02 0.07 +* ++++ +++ peak 5638 QE TYR 32 - QB ALA 71 Upper HB2 GLU 49 - H VAL 50 3.76 20 0.20 0.41 ++++++++++*+++++++++ peak 212 Upper HG2 GLU 49 - H LYS 56 4.02 6 0.03 0.13 * + + + + + peak 5926 HG2 GLU 49 - HE21 GLN 58 HB3 PRO 81 - H THR 83 Upper H VAL 50 - HB3 PHE 57 3.07 20 0.12 0.27 +++++*++++++++++++++ peak 1084 H LEU 73 - H ALA 75 Upper QG1 VAL 50 - H GLU 51 3.92 17 0.11 0.22 +++++*++ +++++++ ++ peak 219 Upper QG2 VAL 50 - HB2 GLU 51 4.79 6 0.02 0.07 + + + + + * peak 5021 QG2 VAL 50 - HE3 LYS 68 Upper H GLU 51 - HB2 GLU 51 3.11 9 0.03 0.10 ++++ + + * + + peak 734 Upper H GLU 51 - HG2 GLU 51 3.43 20 0.45 0.63 ++++*+++++++++++++++ peak 737 H GLU 51 - HG3 GLU 51 Upper H GLU 51 - H VAL 52 3.50 20 0.67 0.94 ++++++++++++*+++++++ peak 221 Upper HA GLU 51 - HG3 LYS 56 3.90 6 0.03 0.15 * + + + ++ peak 5328 HA3 GLY 59 - QB ALA 71 Upper HA GLU 51 - HD3 LYS 56 3.60 18 0.23 0.47 ++++++++*+ +++++ +++ peak 4224 HA LEU 73 - HB3 LEU 76 Upper HB2 GLU 51 - H VAL 52 4.04 20 0.31 0.51 ++++*+++++++++++++++ peak 223 Upper HB2 GLU 51 - HG3 LYS 56 3.78 6 0.06 0.33 ++ + ++* peak 5764 HA ALA 75 - QD1 LEU 79 Upper HB3 GLU 51 - HG2 LYS 56 3.71 6 0.04 0.17 + * + + + + peak 6172 QD1 LEU 23 - HB2 LEU 76 QD1 LEU 73 - HB2 LEU 76 Upper HB3 GLU 51 - HG3 LYS 56 3.52 10 0.06 0.17 ++++ +*+ +++ peak 4677 HB3 ARG 27 - HZ PHE 80 HZ PHE 57 - HG2 LYS 78 Upper H VAL 52 - H ASP 53 4.25 20 0.14 0.20 +++++++++++++++++*++ peak 227 Upper HA VAL 52 - H GLN 55 3.42 10 0.03 0.11 ++ +++ ++*++ peak 4747 HA ASP 53 - H GLN 55 QG2 ILE 35 - HB3 GLU 49 Upper QG1 VAL 52 - H GLN 55 3.52 10 0.04 0.15 + ++*+ + + + + + peak 4497 QG2 VAL 52 - H GLN 55 QG1 VAL 20 - HD22 ASN 24 HD22 ASN 24 - QD1 LEU 30 Upper QG1 VAL 52 - H GLN 55 3.98 10 0.06 0.22 ++++ ++ *+ ++ peak 5368 QG2 VAL 52 - H GLN 55 HB3 GLN 58 - QB ALA 60 Upper HA ASP 53 - H GLY 54 3.00 12 0.03 0.06 +++++*+ + ++ + + peak 233 Upper HB3 ASP 53 - QD2 LEU 79 3.86 6 0.03 0.22 + * ++ ++ peak 4988 HB2 GLU 49 - HB2 LYS 56 HB2 GLU 49 - QB ALA 71 Upper H GLN 55 - HB3 GLN 55 3.27 14 0.21 0.38 +++ ++++ ++* +++ + peak 753 Upper H GLN 55 - HG3 GLN 55 4.00 6 0.02 0.13 + + +* ++ peak 2601 Upper H GLN 55 - H LYS 56 3.96 20 0.48 0.58 ++++++++++++++++++*+ peak 987 Upper H GLN 55 - HB2 LYS 56 5.15 11 0.15 0.48 + + +++* ++ + ++ peak 5167 H GLN 55 - HD2 LYS 56 Upper HA GLN 55 - HB2 LYS 56 4.52 10 0.11 0.42 + * +++ +++ ++ peak 5173 Upper HA GLN 55 - HB3 LYS 56 5.15 20 0.52 0.54 +*++++++++++++++++++ peak 5224 Upper HB2 GLN 55 - H LYS 56 4.27 9 0.06 0.17 +++ +*+ + ++ peak 3987 Upper HB3 GLN 55 - HE21 GLN 55 4.71 6 0.02 0.11 ++ +* + + peak 485 Upper HB3 GLN 55 - H LYS 56 3.25 19 0.23 0.37 +++++*+++++++++++++ peak 242 Upper HG2 GLN 55 - HE21 GLN 55 3.38 20 0.12 0.24 +++++++++++*++++++++ peak 486 Upper HG2 GLN 55 - H LYS 56 4.66 19 0.24 0.50 ++++++ ++*++++++++++ peak 3989 HB VAL 52 - H LEU 79 Upper HG3 GLN 55 - H LYS 56 4.72 9 0.14 0.53 * +++ ++ +++ peak 3990 Upper H LYS 56 - HG2 LYS 56 3.64 14 0.28 0.55 + +++ + +*++ +++++ peak 762 Upper H LYS 56 - HG3 LYS 56 3.36 17 0.29 0.57 +++*++++ +++++++++ peak 763 Upper H LYS 56 - H PHE 57 4.27 20 0.27 0.34 ++++++++++*+++++++++ peak 988 Upper HB2 LYS 56 - HD2 LYS 56 3.04 8 0.11 0.30 + +++ + + * + peak 2625 Upper HB2 LYS 56 - HD3 LYS 56 2.60 11 0.12 0.49 + + +++* ++ + ++ peak 2671 Upper HB2 LYS 56 - HE2 LYS 56 3.20 15 0.06 0.18 ++++* + + ++++++++ peak 2681 HB2 LYS 56 - HE3 LYS 56 HB3 PHE 57 - QB ALA 71 Upper HB2 LYS 56 - HG2 GLN 58 4.07 10 0.05 0.21 +++++* +++ + peak 6123 HG2 GLN 58 - QB ALA 71 HB2 LYS 17 - QE MET 21 HB3 LYS 17 - QE MET 21 Upper HB3 LYS 56 - HD2 LYS 56 3.17 20 0.43 0.58 +++++++++++*++++++++ peak 2635 Upper HG2 LYS 56 - H PHE 57 4.60 9 0.08 0.28 + +++ ++ * ++ peak 251 Upper H PHE 57 - HB2 PHE 57 3.77 17 0.07 0.15 +++++ ++*+++++ ++++ peak 770 Upper H PHE 57 - H GLN 58 4.30 6 0.02 0.09 + * + +++ peak 989 Upper HB2 PHE 57 - QB ALA 75 3.54 6 0.02 0.14 + * + ++ + peak 4164 HA GLU 22 - HB2 GLU 25 Upper HB3 PHE 57 - HA ALA 75 4.04 11 0.07 0.24 ++ +*+ + +++ + + peak 5431 QE MET 48 - HB3 LYS 64 Upper QD PHE 57 - HZ PHE 57 3.25 20 0.55 0.55 +++++++++++++++*++++ peak 4574 Upper QD PHE 57 - H GLN 58 4.39 9 0.04 0.14 + ++ + + ++ +* peak 262 Upper QE PHE 57 - HD2 LYS 78 3.93 13 0.07 0.20 +++ ++++ + + +++ * peak 3337 H LYS 78 - HD2 LYS 78 Upper QE PHE 57 - HD3 LYS 78 3.86 10 0.06 0.39 ++++ ++ + + * + peak 3347 H LYS 78 - HD3 LYS 78 Upper QE PHE 57 - HA LEU 79 4.33 8 0.03 0.14 +* ++ + + + + peak 5859 H LYS 78 - HA LEU 79 HA LEU 79 - QD PHE 80 Upper QE PHE 57 - QD1 LEU 79 3.27 8 0.02 0.22 +++ ++ *+ + peak 5866 QD1 LEU 79 - QD PHE 80 Upper H GLN 58 - H GLY 59 4.26 20 0.25 0.27 ++++++*+++++++++++++ peak 263 Upper HA GLN 58 - HE22 GLN 58 5.78 19 0.08 0.12 + +++++++++++*++++++ peak 507 Upper HB2 GLN 58 - HE21 GLN 58 3.99 16 0.05 0.14 +++++*+++++++++ + peak 500 Upper HB2 GLN 58 - HE22 GLN 58 4.48 7 0.03 0.13 +* + +++ + peak 508 Upper HB2 GLN 58 - H GLY 59 3.57 20 0.13 0.20 ++++++*+++++++++++++ peak 265 Upper HG2 GLN 58 - H GLY 59 4.37 8 0.02 0.17 + + * ++ +++ peak 267 Upper HG3 GLN 58 - HE22 GLN 58 3.72 18 0.06 0.10 + + +++++++++++++++* peak 511 Upper HG3 GLN 58 - QB ALA 71 4.12 8 0.03 0.10 + + ++ + * ++ peak 6108 HB VAL 50 - QB ALA 75 Upper H GLY 59 - QB ALA 71 3.12 6 0.02 0.10 + +++ +* peak 5980 H ILE 35 - H VAL 47 Upper HA2 GLY 59 - QB ALA 60 4.59 8 0.06 0.19 + ++ * + ++ + peak 5323 Upper HA3 GLY 59 - HB2 TYR 70 3.77 10 0.04 0.14 * + + + ++ ++ + + peak 5310 HG12 ILE 35 - HE22 GLN 58 Upper HA3 GLY 59 - H ALA 71 3.55 16 0.09 0.32 + ++++++ ++*++++ ++ peak 5085 HA GLU 51 - QD PHE 57 Upper HA3 GLY 59 - HA ALA 71 4.09 7 0.02 0.10 + + + + ++ * peak 5444 QE PHE 46 - HD2 LYS 64 Upper H ALA 60 - H GLY 61 4.29 12 0.07 0.22 + ++ *++ ++ ++ ++ peak 992 Upper H ASN 63 - QG1 VAL 66 3.40 15 0.08 0.23 +++ ++*+ ++++ ++++ peak 4701 H ILE 35 - H MET 48 Upper HA ASN 63 - HD22 ASN 63 4.98 14 0.11 0.26 ++++++ *++++ +++ peak 465 Upper HB2 ASN 63 - HD22 ASN 63 3.67 17 0.26 0.40 +*++++ +++++++++++ peak 466 Upper H LYS 64 - HG2 LYS 64 4.36 7 0.04 0.26 + ++ +* ++ peak 805 Upper HA LYS 64 - H ALA 67 3.75 14 0.06 0.16 + ++ ++ ++++ + ++*+ peak 5806 HG LEU 73 - HG2 GLU 77 HG2 GLU 77 - HG LEU 85 Upper HB3 LYS 64 - H VAL 66 4.17 18 0.15 0.34 ++++++++++++ + +++*+ peak 304 HG2 LYS 65 - H VAL 66 Upper H LYS 65 - HB3 LYS 65 2.92 20 0.62 0.67 +++++++++++++++++*++ peak 814 Upper H LYS 65 - HD2 LYS 65 3.81 12 0.05 0.33 ++ ++ + + ++* ++ + peak 818 H LYS 65 - HD3 LYS 65 H LYS 65 - HB2 LYS 68 Upper H LYS 65 - QG2 VAL 66 4.18 15 0.06 0.16 ++++ +++ +++ ++*++ peak 5453 Upper HA LYS 65 - HG3 LYS 65 3.25 6 0.03 0.14 + + +* ++ peak 2912 HA LYS 65 - HB3 LYS 68 Upper HA LYS 65 - HB3 LYS 68 3.49 11 0.03 0.10 ++++ +*+ +++ + peak 4837 QD1 ILE 35 - QG1 VAL 47 Upper HA LYS 65 - HG2 LYS 68 4.50 6 0.02 0.11 ++ + + *+ peak 4658 HG2 GLU 33 - QD1 ILE 35 Upper HA LYS 65 - H ALA 69 3.91 19 0.11 0.25 ++++*++++++++++++++ peak 4702 H ILE 35 - H GLU 49 Upper HB3 LYS 65 - H VAL 66 3.22 17 0.13 0.61 +++++++++ ++++*+ + + peak 303 Upper HG3 LYS 65 - H VAL 66 4.27 10 0.06 0.46 +++++ + ++ *+ peak 305 Upper H VAL 66 - QG1 VAL 66 3.51 20 0.24 0.26 ++++++*+++++++++++++ peak 825 Upper HA VAL 66 - H LYS 68 4.30 9 0.03 0.15 + +* +++ +++ peak 4657 HG2 GLU 33 - QG2 ILE 35 Upper QG2 VAL 66 - HA ALA 67 5.15 20 0.17 0.21 +++++++++++++++*++++ peak 5461 Upper QG2 VAL 66 - QB ALA 67 3.78 20 0.17 0.29 ++++++++++++++++++*+ peak 5465 QG2 VAL 66 - QB ALA 69 Upper QG2 VAL 66 - QE TYR 70 3.75 20 0.17 0.29 +*++++++++++++++++++ peak 4697 QG2 VAL 66 - QD TYR 70 Upper QG2 VAL 66 - QE TYR 70 3.58 14 0.07 0.22 +*++ + + + ++ +++ ++ peak 5403 QD PHE 46 - H ASN 63 Upper H ALA 67 - H ALA 69 3.77 6 0.04 0.20 + + + +*+ peak 6042 HB3 GLU 51 - HE2 LYS 56 HB3 GLU 51 - HE3 LYS 56 Upper H ALA 67 - H ALA 69 3.71 12 0.10 0.27 + + * ++++++ ++ + peak 4309 HB3 LEU 12 - HA3 GLY 16 Upper HA ALA 67 - H ALA 69 3.70 12 0.06 0.14 + ++ ++ +++ + *++ peak 4694 QD TYR 70 - HB3 LEU 73 QD TYR 70 - HG LEU 73 Upper HA ALA 67 - H ALA 69 3.87 14 0.09 0.24 +++* + +++ ++ +++ + peak 5356 H ALA 60 - QB ALA 71 Upper HA ALA 67 - HB3 TYR 70 3.82 9 0.04 0.15 * ++ + + + +++ peak 4271 QD2 LEU 12 - HD3 PRO 19 Upper HA ALA 67 - QE TYR 70 4.74 9 0.03 0.20 + ++ +++ ++ * peak 4313 H THR 13 - H LYS 17 Upper QB ALA 67 - QE TYR 70 4.46 9 0.04 0.24 + *+ + + +++ + peak 4686 QB ALA 69 - QE TYR 70 Upper H LYS 68 - HB3 LYS 68 3.18 20 0.25 0.34 ++++*+++++++++++++++ peak 832 Upper H LYS 68 - HG2 LYS 68 4.08 13 0.09 0.37 +++ + + ++ + ++++* peak 3053 Upper H LYS 68 - HD2 LYS 68 3.84 20 0.11 0.28 ++++++++++++++++*+++ peak 836 H LYS 68 - HD3 LYS 68 Upper H LYS 68 - H TYR 70 4.09 19 0.12 0.21 +++++++++*++++++++ + peak 5901 HB2 ARG 27 - QD PHE 80 Upper HG2 LYS 68 - H ALA 69 4.91 19 0.16 0.30 +++*+++ ++++++++++++ peak 4049 Upper HG3 LYS 68 - H ALA 69 4.52 16 0.14 0.37 +++++ +++ +++* + +++ peak 323 H ALA 69 - QD1 LEU 73 Upper QB ALA 69 - H LEU 73 2.73 16 0.25 0.41 ++++ ++++*+ +++ + ++ peak 4236 HA ALA 75 - HB2 LYS 78 Upper H TYR 70 - HB3 TYR 70 3.28 20 0.23 0.26 +*++++++++++++++++++ peak 845 Upper H TYR 70 - QB ALA 71 3.99 12 0.04 0.12 ++++ + ++++ + * + peak 5588 H TYR 70 - QB ALA 72 Upper H TYR 70 - HB2 LEU 73 5.46 19 0.17 0.31 ++++++++++++++++ +*+ peak 5700 H ALA 72 - HB2 LEU 73 Upper H TYR 70 - HG LEU 73 4.00 6 0.04 0.23 + +++ + * peak 3592 H LEU 85 - HG LEU 85 Upper HA TYR 70 - HB2 LEU 73 2.99 12 0.07 0.56 ++++ + +++ *+++ peak 6206 QG2 THR 13 - QD1 LEU 76 Upper QD TYR 70 - QD2 LEU 73 3.67 16 0.10 0.31 ++++ +++ +++* + ++++ peak 5560 HA LYS 65 - HE3 LYS 68 Upper QE TYR 70 - QD2 LEU 73 3.75 7 0.05 0.31 +++ *+ + + peak 6120 HD2 LYS 17 - HB3 GLU 22 HD3 LYS 17 - HB3 GLU 22 HB3 GLU 22 - QB ALA 72 Upper H ALA 71 - H LEU 73 3.43 20 0.23 0.36 ++++++++++*+++++++++ peak 4224 HA LEU 73 - HB3 LEU 76 Upper HA ALA 71 - H ALA 74 3.42 19 0.13 0.24 +*++++++++++ +++++++ peak 5303 HA ALA 72 - H ALA 74 HB2 LYS 56 - HE21 GLN 58 Upper HA ALA 71 - H ALA 74 2.38 20 0.31 0.48 +++++++++++++++++*++ peak 6131 HA LEU 30 - HA VAL 52 Upper HA ALA 71 - H ALA 75 3.35 7 0.03 0.20 * + ++ ++ + peak 5316 HA ALA 72 - H ALA 75 H GLY 59 - QB ALA 67 Upper HA ALA 71 - H ALA 75 4.47 6 0.02 0.14 + ++ * ++ peak 5927 HB2 PRO 81 - H THR 83 Upper QB ALA 71 - H ALA 74 3.87 17 0.10 0.16 +++++*++++++ + ++++ peak 5692 QB ALA 72 - H ALA 74 QB ALA 72 - H ALA 74 Upper H ALA 72 - HB2 LEU 73 4.39 20 0.27 0.45 ++++++++++++++++*+++ peak 5666 H ALA 72 - QB ALA 74 Upper H ALA 72 - HB3 LEU 73 4.40 19 0.20 0.32 +++*++++++++ +++++++ peak 5665 Upper H ALA 72 - H ALA 75 4.71 7 0.02 0.12 + ++ + * + + peak 5207 HE22 GLN 55 - HE2 LYS 78 HE22 GLN 55 - HE3 LYS 78 Upper H ALA 72 - QB ALA 75 4.56 10 0.06 0.19 + + + * +++ +++ peak 5456 QG1 VAL 20 - HA LYS 65 Upper HA ALA 72 - H ALA 74 4.36 11 0.05 0.16 + + +++ + + * +++ peak 5806 HG LEU 73 - HG2 GLU 77 HG2 GLU 77 - HG LEU 85 Upper H LEU 73 - HB2 LEU 73 3.19 20 0.20 0.23 ++++++++++*+++++++++ peak 856 H LEU 73 - QB ALA 74 Upper HA LEU 73 - H ALA 75 3.77 20 0.14 0.30 +++++++++++++++++++* peak 1083 H ALA 75 - HA LEU 76 Upper HB3 LEU 73 - HG LEU 73 2.50 17 0.08 0.15 + ++++ *++++ +++++++ peak 3185 Upper HG LEU 73 - H ALA 74 3.76 16 0.46 0.85 ++++ +++ ++++ + *+++ peak 347 Upper QD2 LEU 73 - H ALA 74 4.01 8 0.02 0.08 + + + + + +*+ peak 349 H ALA 74 - QB ALA 75 Upper QD2 LEU 73 - HA ALA 74 4.55 9 0.02 0.06 + ++ + + + *++ peak 5716 HA ALA 74 - QB ALA 75 HA ALA 74 - QD1 LEU 76 Upper HA ALA 74 - HA ALA 75 3.75 20 0.42 0.64 +*++++++++++++++++++ peak 4231 HA ALA 74 - HB3 GLU 77 Upper HA ALA 74 - HB2 LEU 76 3.73 19 0.17 0.30 + ++++++++++++++++*+ peak 5589 HA ALA 74 - HB2 GLU 77 H TYR 70 - HB3 LEU 73 H TYR 70 - HG LEU 73 Upper HA ALA 74 - HB2 GLU 77 3.90 20 0.41 0.56 ++++++++++++*+++++++ peak 5094 H VAL 52 - HZ PHE 57 Upper HA ALA 74 - HB2 GLU 77 3.87 20 0.24 0.35 +++++++++++++++*++++ peak 4449 HA GLU 22 - HG2 LYS 26 HA GLU 22 - QD2 LEU 76 Upper HA ALA 74 - HB3 GLU 77 3.68 18 0.17 0.26 +++++ ++++ +++*+++++ peak 4986 HG12 ILE 35 - HB2 GLU 49 Upper HA ALA 74 - HB3 GLU 77 3.73 19 0.19 0.41 ++++++++ +++*+++++++ peak 5169 H GLN 55 - QD1 LEU 79 Upper HA ALA 74 - H LYS 78 3.44 18 0.09 0.15 +*++ ++++++++++++ ++ peak 4747 QG2 ILE 35 - HB3 GLU 49 Upper QB ALA 74 - H LYS 78 4.11 20 0.31 0.41 ++++++++*+++++++++++ peak 887 H LYS 78 - HD3 LYS 78 Upper H ALA 75 - HB3 LEU 76 5.70 20 0.31 0.39 +++++++++++*++++++++ peak 5777 Upper QB ALA 75 - HB2 LEU 76 4.49 9 0.03 0.15 +++ ++ * + + + peak 5760 QB ALA 75 - HD2 LYS 78 Upper QB ALA 75 - H GLU 77 3.95 16 0.07 0.15 +++++ +++++ +++ *++ peak 361 QD1 LEU 76 - H GLU 77 Upper QB ALA 75 - H LYS 78 3.84 6 0.03 0.23 +*+ ++ + peak 5439 QD1 LEU 76 - H LYS 78 QE MET 48 - HD3 LYS 64 Upper H LEU 76 - QD2 LEU 76 3.74 10 0.04 0.17 + ++ + *++ + ++ peak 873 Upper H LEU 76 - H LEU 79 3.81 20 0.17 0.33 +++++++++++*++++++++ peak 5668 QD2 LEU 23 - H ALA 72 Upper H LEU 76 - QD PHE 80 3.11 8 0.03 0.11 ++ ++ * ++ + peak 4690 QD PHE 80 - H ASP 82 QD1 LEU 34 - QD PHE 46 Upper HA LEU 76 - HB3 PHE 80 3.84 6 0.09 0.33 + +* + ++ peak 4932 HA GLU 33 - H GLU 49 Upper HA LEU 76 - QE PHE 80 2.72 14 0.07 0.27 ++ + ++++++ +++ *+ peak 4236 HA ALA 75 - HB2 LYS 78 Upper HB2 LEU 76 - H LYS 78 3.19 19 0.30 0.44 + +++++++++++++*++++ peak 365 HB2 GLU 77 - H LYS 78 Upper HB2 LEU 76 - H LYS 78 3.40 20 0.75 0.89 +++++++++*++++++++++ peak 886 H LYS 78 - HD2 LYS 78 Upper HB2 LEU 76 - QD PHE 80 3.90 16 0.11 0.27 ++++++++ +++ +++ +* peak 5889 HE2 LYS 26 - HB3 PHE 80 HE3 LYS 26 - HB3 PHE 80 Upper HB3 LEU 76 - HG3 GLU 77 5.11 17 0.10 0.26 + ++ +++++++*+++++ + peak 5803 Upper HG LEU 76 - H GLU 77 4.24 19 0.22 0.35 ++++++++*+ +++++++++ peak 360 Upper QD1 LEU 76 - H GLU 77 4.43 6 0.01 0.05 + *+ + + + peak 4080 Upper QD2 LEU 76 - H GLU 77 4.49 20 0.20 0.28 +++++*++++++++++++++ peak 362 Upper QD2 LEU 76 - H PHE 80 3.85 20 0.22 0.34 +++++++++++*++++++++ peak 384 QD1 LEU 79 - H PHE 80 Upper QD2 LEU 76 - HB2 PHE 80 3.86 11 0.07 0.30 ++ + ++ ++*++ + peak 5444 QE PHE 46 - HD2 LYS 64 Upper H GLU 77 - HB2 GLU 77 3.37 19 0.14 0.17 + +++++++++++++++++* peak 3263 Upper HA GLU 77 - HG2 GLU 77 3.45 20 0.13 0.28 +*++++++++++++++++++ peak 3261 Upper HB3 GLU 77 - H LYS 78 4.03 20 0.20 0.30 +++++++++++++++*++++ peak 4084 Upper H LYS 78 - HG2 LYS 78 4.15 18 0.12 0.45 ++++ ++++++++*+++ ++ peak 884 Upper HA LYS 78 - HD3 LYS 78 3.56 17 0.12 0.48 ++++++++++++ * ++++ peak 3348 Upper HB2 LYS 78 - HD2 LYS 78 2.86 20 0.67 0.79 *+++++++++++++++++++ peak 3303 Upper HB2 LYS 78 - HD3 LYS 78 3.91 7 0.04 0.18 + + + *+ ++ peak 3349 Upper HB3 LYS 78 - HD2 LYS 78 2.50 15 0.27 0.50 *+++++++ + + ++++ + peak 3340 Upper HB3 LYS 78 - HD3 LYS 78 2.96 9 0.12 0.76 + + + + ++* ++ peak 3350 Upper HB3 LYS 78 - HE2 LYS 78 3.93 14 0.10 0.17 +*++++++ + + + ++ + peak 3370 HB3 LYS 78 - HE3 LYS 78 Upper HB3 LYS 78 - H PHE 80 4.33 19 0.16 0.61 +++ +++++++++++++*++ peak 5877 H PHE 80 - HG2 PRO 81 Upper HG2 LYS 78 - H LEU 79 4.33 16 0.30 0.45 ++++ ++++++ +++ + *+ peak 373 Upper HG2 LYS 78 - HA LEU 79 5.51 16 0.24 0.48 ++++ ++++++ +++ + *+ peak 5821 Upper HG2 LYS 78 - QD1 LEU 79 4.09 12 0.05 0.26 +++ ++++ + * + + + peak 5814 HG2 LYS 78 - QD2 LEU 79 Upper HG3 LYS 78 - HA LEU 79 3.40 15 0.11 0.28 ++++ +++++* + + + ++ peak 3381 HA LEU 79 - HG LEU 79 Upper HG3 LYS 78 - HA LEU 79 5.10 16 0.27 0.48 ++++ +++*++ +++ + ++ peak 5822 Upper H LEU 79 - HB3 LEU 79 3.48 20 0.11 0.12 ++++++++++++++++++*+ peak 893 Upper H LEU 79 - QD1 LEU 79 3.34 20 0.44 0.58 ++++++++++++++++++*+ peak 895 Upper H LEU 79 - HA PHE 80 5.09 20 0.12 0.19 ++++++++++*+++++++++ peak 5837 Upper H LEU 79 - HD2 PRO 81 3.66 17 0.11 0.20 +++++ ++++++++++*+ peak 4707 QD2 LEU 23 - QD PHE 80 QB ALA 75 - QD PHE 80 QD1 LEU 76 - QD PHE 80 Upper HA LEU 79 - QD1 LEU 79 2.98 19 0.69 0.88 ++++++++++ ++*++++++ peak 3382 Upper H PHE 80 - HB3 PHE 80 3.51 6 0.08 0.26 + +* + ++ peak 900 Upper H PHE 80 - HD2 PRO 81 3.75 17 0.20 0.33 +++++ ++++*+++++++ peak 5879 Upper HB2 PHE 80 - H ASP 82 4.95 8 0.07 0.19 + ++ + * + + + peak 392 HD3 PRO 81 - H ASP 82 Upper QD PHE 80 - HZ PHE 80 3.62 20 0.18 0.18 +++++++++++++++*++++ peak 4589 Upper HA PRO 81 - H ASP 82 2.73 20 0.45 0.78 +++++*++++++++++++++ peak 386 Upper HA PRO 81 - HB3 ASP 82 5.11 11 0.19 0.40 + + ++ + *+ + +++ peak 5920 Upper HB2 PRO 81 - H ASP 82 3.83 11 0.23 0.52 + + ++ + ++ + *++ peak 387 Upper HG2 PRO 81 - H ASP 82 4.14 8 0.07 0.26 +* + ++ ++ + peak 389 Upper HG3 PRO 81 - H ASP 82 3.80 12 0.19 0.56 +++ ++*+ + + + ++ peak 390 Upper HD2 PRO 81 - H ASP 82 4.91 9 0.12 0.32 + ++ + + + + +* peak 391 Upper H ASP 82 - HB2 ASP 82 3.38 9 0.12 0.50 + + +++ ++ *+ peak 905 Upper H ASP 82 - HB3 ASP 82 3.08 6 0.04 0.34 + + + + +* peak 906 Upper HA ASP 82 - H THR 83 2.91 19 0.41 0.59 ++++++++*++++++++++ peak 394 Upper HB2 ASP 82 - H THR 83 3.64 8 0.05 0.21 + ++ + + + + * peak 395 Upper HB3 ASP 82 - H THR 83 3.84 9 0.15 0.49 + ++ * + + + ++ peak 396 Upper H THR 83 - HA THR 83 2.89 13 0.03 0.06 +++* + + +++ ++++ peak 908 Upper H THR 83 - HB THR 83 3.25 19 0.22 0.71 ++++++++ ++++++++++* peak 909 Upper H THR 83 - HD2 PRO 84 4.71 19 0.20 0.31 *++++++++++++++++++ peak 5929 Upper H THR 83 - HD3 PRO 84 4.79 16 0.04 0.21 ++++ +++ +++ +++++* peak 5928 Upper HA THR 83 - HG3 PRO 84 4.09 20 0.30 0.38 ++++++++++++++++++*+ peak 5937 Upper HB THR 83 - HD2 PRO 84 3.91 18 0.14 0.41 +++++++++*++++++++ peak 5953 Upper HD3 PRO 84 - H LEU 85 5.12 20 0.17 0.21 ++++++++++++++++++*+ peak 403 Upper H LEU 85 - HB2 LEU 85 3.65 13 0.09 0.32 ++++*+ ++ +++ + + peak 913 Upper H LEU 85 - HB3 LEU 85 3.17 7 0.06 0.22 + + ++ + + * peak 915 H LEU 85 - HG LEU 85 Upper H LEU 85 - QD2 LEU 85 4.21 7 0.03 0.14 + +*+ + + + peak 3606 Upper H LEU 85 - H ALA 86 4.00 17 0.24 0.39 + ++*+ ++ ++++++++++ peak 1013 Upper QD2 LEU 85 - QB ALA 86 3.53 6 0.02 0.13 ++ + + * + peak 5963 QB ALA 86 - QD2 LEU 87 Upper H ALA 86 - H LEU 87 2.56 8 0.02 0.07 + + + ++ +*+ peak 1015 H LEU 87 - H ASP 88 Upper HA ALA 86 - H LEU 87 2.80 7 0.04 0.17 + + +++ * + peak 412 Upper QB ALA 86 - H LEU 87 3.56 11 0.06 0.16 + + ++++++ *+ + peak 413 Upper HA LEU 87 - H ASP 88 2.95 12 0.11 0.34 ++ +++ + ++ + +*+ peak 415 Upper HB3 LEU 87 - H ASP 88 3.79 17 0.10 0.38 ++ +++++ +++++*+ +++ peak 417 VdW HA ASN 18 - CD PRO 19 2.60 13 0.21 0.30 + * +++ ++++ + +++ VdW CG1 VAL 20 - C VAL 20 2.90 7 0.16 0.27 + * ++ +++ VdW CG GLU 22 - N LEU 23 3.05 16 0.26 0.32 +++++++ + + ++*+ +++ VdW O GLU 22 - HG2 GLU 25 2.30 9 0.13 0.27 + + + + + + ++* VdW O GLU 22 - HG2 LYS 26 2.30 6 0.17 0.28 + + ++ * + VdW HG3 GLU 25 - C GLU 25 2.50 7 0.14 0.32 * + ++ + ++ VdW CA LYS 26 - HD2 LYS 26 2.60 10 0.16 0.28 + + +++ * + +++ VdW O LYS 31 - HA VAL 50 2.30 10 0.20 0.34 +++++ + + ++* VdW N ILE 35 - CG1 ILE 35 2.85 20 0.23 0.24 ++++++++++*+++++++++ VdW N ILE 35 - CD1 ILE 35 3.05 19 0.24 0.35 ++++* ++++++++++++++ VdW N LYS 56 - CD LYS 56 3.05 8 0.11 0.30 + +++ + + * + VdW H GLU 77 - CG GLU 77 2.55 18 0.24 0.35 +*++++++++++ ++++++ VdW HD3 LYS 78 - C LYS 78 2.50 10 0.14 0.35 + + ++ + + + * + + VdW HA THR 83 - CD PRO 84 2.60 10 0.20 0.25 * ++ ++++ +++ Angle PSI GLU 33 110.80 167.90 10 4.20 6.77 + + * + +++ +++ Angle PSI LYS 78 -53.20 9.00 20 10.68 15.65 +++++++++++*++++++++ 419 violated distance restraints. 14 violated van der Waals restraints. 2 violated angle restraints. RMSDs for residues 21..66: Average backbone RMSD to mean : 0.78 +/- 0.30 A (0.41..1.48 A; 20 structures) Average heavy atom RMSD to mean : 1.25 +/- 0.33 A (0.94..2.12 A; 20 structures)