Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.46 157 0.0192 0.96 2 6.1 0.32 0 0.5502 2.60 2 6.49 151 0.0192 1.03 1 5.9 0.33 0 0.5934 2.44 3 6.69 166 0.0196 1.01 1 5.8 0.33 0 0.6309 3.15 4 6.71 156 0.0194 0.88 4 6.3 0.32 0 0.5690 2.54 5 6.81 162 0.0197 0.96 2 6.1 0.32 0 0.7897 3.69 6 6.92 161 0.0196 1.00 3 6.4 0.32 0 0.5125 3.21 7 6.95 184 0.0196 0.88 2 7.7 0.32 0 0.6362 2.70 8 6.95 173 0.0197 0.93 2 7.0 0.33 0 0.6208 3.01 9 7.00 170 0.0199 1.01 1 6.8 0.32 0 0.6224 2.74 10 7.01 150 0.0194 1.01 4 7.2 0.32 0 0.6195 3.27 11 7.04 162 0.0196 1.00 3 7.3 0.33 0 0.5501 3.01 12 7.13 172 0.0201 1.00 2 7.0 0.33 0 0.7607 3.02 13 7.15 172 0.0202 1.00 1 6.8 0.32 0 0.5462 2.93 14 7.15 167 0.0200 0.97 1 7.8 0.33 0 0.6496 2.92 15 7.20 166 0.0201 0.95 1 7.0 0.33 0 0.7578 4.12 16 7.22 168 0.0199 1.01 3 7.6 0.32 0 0.5806 2.67 17 7.35 166 0.0208 1.01 1 6.2 0.21 0 0.5008 2.89 18 7.39 164 0.0202 1.00 3 7.7 0.33 0 0.6824 3.52 19 7.42 164 0.0205 0.95 2 6.6 0.32 0 0.7219 2.89 20 7.48 155 0.0201 0.95 1 8.1 0.32 0 0.7817 4.90 Ave 7.03 164 0.0199 0.98 2 6.9 0.32 0 0.6338 3.11 +/- 0.28 8 0.0004 0.04 1 0.7 0.02 0 0.0870 0.57 Min 6.46 150 0.0192 0.88 1 5.8 0.21 0 0.5008 2.44 Max 7.48 184 0.0208 1.03 4 8.1 0.33 0 0.7897 4.90 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLU 14 - HG2 GLU 14 3.51 6 0.05 0.20 +* + + + + peak 165 H GLU 14 - HG3 GLU 14 Upper HA ALA 15 - H ILE 19 4.59 6 0.01 0.06 + * ++ ++ peak 8549 HG3 GLU 64 - HG2 ARG 66 HG3 GLU 64 - HG3 ARG 66 Upper QB ALA 15 - H LEU 17 3.68 20 0.13 0.28 +++++++*++++++++++++ peak 6114 H LEU 17 - HG LEU 17 Upper HB2 ARG 16 - H LEU 17 3.62 16 0.12 0.23 +++ *++ + ++++++ +++ peak 6105 Upper HB2 ARG 16 - HA3 GLY 47 3.46 13 0.04 0.10 ++* +++ + + +++++ peak 8317 HA3 GLY 47 - HB VAL 50 HG2 GLU 56 - QB ALA 77 Upper HB3 ARG 16 - H LEU 17 3.44 13 0.05 0.16 +* +++++++ + ++ + peak 6106 H LEU 17 - QB ALA 39 Upper HA LEU 17 - HB3 LEU 35 3.53 15 0.08 0.22 *++++++ ++++ + +++ peak 1186 HA LYS 37 - HD2 LYS 37 HA LYS 37 - HD3 LYS 37 Upper QD1 LEU 17 - H LEU 20 3.57 6 0.02 0.16 + + * + ++ peak 6169 H LEU 20 - QD2 LEU 20 H LEU 20 - QD1 ILE 22 Upper QD1 LEU 17 - H GLU 40 3.99 13 0.04 0.13 +++ + + + ++++ +*+ peak 9029 QD1 LEU 20 - H GLU 40 QB ALA 61 - H VAL 67 Upper QD2 LEU 17 - H LYS 37 3.89 19 0.11 0.18 ++++*++++++++++++ ++ peak 8508 H GLU 64 - H ARG 66 Upper H ASP 18 - QG2 ILE 19 4.83 7 0.02 0.09 +* + + ++ + peak 7375 QG2 ILE 19 - H VAL 50 Upper H ASP 18 - HB3 LEU 20 3.57 9 0.05 0.17 + +++ ++++ * peak 8689 QB ALA 48 - H VAL 50 HB2 LYS 37 - HE22 GLN 71 HB3 LYS 37 - HE22 GLN 71 Upper HA ASP 18 - HA LYS 21 3.29 6 0.01 0.04 + + + * ++ peak 8797 HA LYS 21 - HB2 SER 24 QE MET 76 - HB2 LYS 80 Upper H ILE 19 - HG13 ILE 19 3.54 9 0.04 0.13 +++ ++++ * + peak 6149 Upper H ILE 19 - H LYS 21 4.15 11 0.04 0.13 ++ +++ ++* +++ peak 7247 HD2 PRO 11 - HA SER 46 Upper H ILE 19 - QG2 ILE 22 4.55 7 0.02 0.09 + ++ + * ++ peak 7477 QG2 ILE 22 - HE1 HIS 23 Upper HA ILE 19 - QD1 ILE 19 3.68 19 0.12 0.21 +++++++++++++++++* + peak 330 Upper HA ILE 19 - QG2 ILE 22 3.76 12 0.04 0.14 + *+++ ++++ + ++ peak 7927 HA LEU 17 - HA ALA 39 HA LYS 37 - HA ALA 39 Upper HA ILE 19 - QG2 ILE 22 3.11 6 0.02 0.09 + + * + + + peak 7565 QE MET 27 - QD PHE 74 QE MET 27 - HZ PHE 74 Upper HG12 ILE 19 - H LEU 20 5.03 7 0.02 0.13 + + + ++ + * peak 358 Upper QD1 ILE 19 - QD1 LEU 20 3.56 20 0.13 0.22 ++++++++++++++++++*+ peak 7440 QD1 LEU 20 - QD1 LEU 41 QD1 LEU 20 - QG1 VAL 78 Upper HA LEU 20 - QD1 LEU 20 3.33 20 0.19 0.44 ++++++++++++++++++*+ peak 381 Upper HA LEU 20 - QD2 LEU 20 3.07 16 0.09 0.20 +++++*+++ ++++ ++ + peak 380 Upper QD1 LEU 20 - HG3 LYS 21 3.49 17 0.06 0.13 +++ ++++++ +++++*+ + peak 8970 QD1 LEU 20 - HB3 LEU 35 Upper QD2 LEU 20 - HB VAL 50 4.96 6 0.03 0.16 ++ + * + + peak 8175 HB VAL 50 - HG2 LYS 51 HB VAL 50 - HG3 LYS 51 Upper QD2 LEU 20 - QG2 VAL 50 3.94 14 0.03 0.09 ++* ++++++ +++++ peak 8176 QG2 ILE 38 - QG2 VAL 50 QG2 VAL 50 - HG2 LYS 51 Upper QD2 LEU 20 - H VAL 53 4.33 8 0.04 0.14 + + + +*+ + + peak 8295 QG2 ILE 38 - H VAL 53 HG2 LYS 51 - H VAL 53 HG3 LYS 51 - H VAL 53 QG2 THR 55 - QB ALA 77 Upper QD2 LEU 20 - H THR 55 3.83 7 0.02 0.09 +*+ + + + + peak 8095 QG2 ILE 38 - H THR 55 HG2 LYS 51 - H THR 55 HG3 LYS 51 - H THR 55 QD1 ILE 19 - HA3 GLY 47 Upper H LYS 21 - HB3 LYS 21 3.44 10 0.03 0.07 + ++ + +++ *+ + peak 6187 H MET 76 - QE MET 76 Upper HA LYS 21 - HD2 LYS 21 3.84 20 0.16 0.24 ++++++++++++*+++++++ peak 435 HA LYS 21 - HD3 LYS 21 Upper HA LYS 21 - H ARG 25 3.24 10 0.02 0.08 +*+ + +++ ++ + peak 6760 HA ILE 22 - H ARG 25 HA GLU 56 - H GLY 58 Upper HD2 LYS 21 - H ILE 22 3.74 20 0.11 0.22 ++++++++++++*+++++++ peak 6208 HD3 LYS 21 - H ILE 22 Upper HA ILE 22 - HB2 ARG 25 4.06 6 0.03 0.17 ++ * ++ + peak 7862 HG3 LYS 37 - QD1 LEU 41 HG3 LYS 37 - QD2 LEU 41 Upper HB ILE 22 - HG12 ILE 22 2.40 19 0.09 0.14 ++++++++++++++++*++ peak 562 Upper QG2 ILE 22 - HD2 HIS 23 4.08 8 0.02 0.08 + + +++ * + + peak 7480 QG2 ILE 22 - H ARG 25 Upper QD1 ILE 22 - HD2 HIS 23 5.34 15 0.04 0.10 ++ +++++++ *+++++ peak 7482 QD1 ILE 22 - H ARG 25 Upper H SER 24 - HB2 SER 24 3.67 10 0.02 0.06 + +* ++ + ++ + + peak 6250 Upper H SER 24 - HB3 SER 24 3.61 6 0.02 0.10 ++ + + * + peak 6251 Upper H SER 24 - HG SER 24 3.29 11 0.02 0.08 + + +++++ + + +* peak 7512 Upper H SER 24 - HA ARG 25 4.28 20 0.26 0.30 ++++++++++++++*+++++ peak 7516 Upper H SER 24 - QE MET 27 3.58 20 0.13 0.26 +++++++++++++++*++++ peak 7979 QE MET 27 - H THR 30 HG2 LYS 37 - QD2 LEU 41 QD2 LEU 41 - QG2 VAL 78 Upper H ARG 25 - HB2 ARG 25 3.20 20 0.35 0.39 ++*+++++++++++++++++ peak 6264 Upper HA ARG 25 - HD2 ARG 25 4.08 7 0.05 0.18 * ++ + ++ + peak 684 HA ARG 25 - HD3 ARG 25 Upper HG2 ARG 25 - HG2 LYS 26 4.49 7 0.04 0.27 + + + + + * + peak 7540 HG3 ARG 25 - HG2 LYS 26 HG2 ARG 25 - HG3 LYS 26 HG3 ARG 25 - HG3 LYS 26 Upper HD2 ARG 25 - HG2 LYS 26 5.42 6 0.02 0.11 + + + +*+ peak 7541 HD3 ARG 25 - HG2 LYS 26 HD2 ARG 25 - HG3 LYS 26 HD3 ARG 25 - HG3 LYS 26 Upper H MET 27 - QE MET 27 3.49 20 0.13 0.23 ++++++++++*+++++++++ peak 6310 Upper HA MET 27 - QE MET 27 4.01 19 0.21 0.26 ++++++++*+ +++++++++ peak 799 Upper HA MET 27 - HB2 ASN 28 5.18 10 0.04 0.16 * + + +++ + + ++ peak 7602 HB2 ASN 28 - HA VAL 69 Upper QE MET 27 - H ASN 28 3.93 14 0.04 0.11 *++++++ +++ +++ + peak 6319 Upper QE MET 27 - HB3 CYS 54 3.56 9 0.04 0.15 + +++*+ +++ peak 8689 HB2 LYS 37 - HE22 GLN 71 HB3 LYS 37 - HE22 GLN 71 Upper H ASN 28 - HB2 ASN 28 3.35 9 0.05 0.17 +++ + + + + + * peak 6321 Upper H ASN 28 - HD22 ASN 28 4.91 6 0.02 0.10 + ++ + + * peak 6333 Upper HA ASN 28 - QD1 LEU 29 4.08 20 0.13 0.18 +++++++++++++++++*++ peak 7586 HA ASN 28 - QG2 VAL 69 Upper HB3 ASN 28 - H LEU 29 4.39 15 0.08 0.22 + + ++ +++++++*+++ peak 6342 Upper HB3 ASN 28 - H VAL 69 3.22 18 0.07 0.23 ++++ +++++++++*+ +++ peak 8021 QE MET 42 - QG1 VAL 81 QE MET 42 - QG2 VAL 81 Upper HD21 ASN 28 - QG1 VAL 67 3.49 7 0.02 0.08 + + +* + + + peak 8981 HG LEU 17 - QD1 LEU 35 Upper HD21 ASN 28 - QG2 VAL 67 4.06 7 0.02 0.08 + + + * ++ + peak 8028 QD2 LEU 20 - HG3 MET 42 QG2 ILE 38 - HG3 MET 42 Upper H LEU 29 - HB3 LEU 29 3.61 12 0.05 0.15 ++ + +* +++++ ++ peak 6347 Upper H LEU 29 - QD1 LEU 29 3.52 18 0.09 0.20 ++*+ ++++++++++++ ++ peak 6349 H LEU 29 - QG2 VAL 69 Upper H LEU 29 - QD2 LEU 29 3.74 20 0.08 0.20 ++++++++*+++++++++++ peak 6350 Upper QD1 LEU 29 - H THR 30 3.87 20 0.11 0.28 +++++++++++++++++++* peak 6358 H THR 30 - QG2 VAL 69 Upper QD2 LEU 29 - QG2 THR 30 3.87 19 0.09 0.14 ++++++++*+++++++ +++ peak 7644 Upper HA THR 30 - HB2 ARG 31 4.33 15 0.08 0.21 ++++ +++*++ +++++ peak 7659 HA THR 30 - HB3 ARG 31 Upper QG2 THR 30 - HB2 ARG 31 4.32 8 0.03 0.11 ++ * + + + ++ peak 7662 QG2 THR 30 - HB3 ARG 31 HB2 ARG 66 - QG2 THR 70 Upper QG2 THR 30 - HD3 ARG 31 4.39 7 0.01 0.05 + ++ + ++ * peak 8656 HD2 ARG 66 - QG2 THR 70 Upper H ARG 31 - HG2 ARG 31 3.90 6 0.01 0.05 ++ * + + + peak 6372 Upper H ARG 31 - HG3 ARG 31 3.98 9 0.03 0.12 + + + +++ + *+ peak 6373 Upper HA ARG 31 - HG2 ARG 31 3.28 7 0.10 0.31 + +++ + + * peak 929 Upper H ILE 33 - QG2 ILE 33 3.19 20 0.22 0.53 ++++++++++++++++*+++ peak 6395 Upper H ILE 33 - HG12 ILE 33 3.88 20 0.33 0.43 +++++++++++*++++++++ peak 6396 Upper H ILE 33 - HG12 ILE 33 4.11 9 0.02 0.08 + +++ ++*+ + peak 1020 HG12 ILE 33 - QE PHE 74 Upper H ILE 33 - QD1 ILE 33 3.99 17 0.07 0.24 ++++ +++ +*+++++ +++ peak 6398 Upper H ILE 33 - H ASN 34 4.40 19 0.20 0.23 ++++++++++*+++++ +++ peak 6399 Upper HA ILE 33 - QD1 ILE 33 3.59 18 0.09 0.11 ++++++++*+ +++++ +++ peak 1002 Upper HA ILE 33 - HB3 ASN 34 4.81 20 0.14 0.17 ++*+++++++++++++++++ peak 7719 Upper HG12 ILE 33 - QD2 LEU 35 3.99 8 0.02 0.07 + +* + ++ ++ peak 6239 HA LEU 20 - H SER 24 Upper HG13 ILE 33 - H ASN 34 4.21 14 0.05 0.12 + +++*+ ++ ++ ++ ++ peak 6406 Upper H ASN 34 - HD21 ASN 34 5.83 9 0.03 0.07 +++ * ++ + + + peak 6411 Upper HA ASN 34 - HD22 ASN 34 3.50 9 0.04 0.12 ++ ++ ++++ * peak 1049 Upper HB2 ASN 34 - HD21 ASN 34 3.95 10 0.07 0.15 +++ + +*++ + + peak 6417 Upper HB2 ASN 34 - HD22 ASN 34 4.05 10 0.02 0.05 ++ ++ ++++ + * peak 6423 Upper H LEU 35 - HB3 LEU 35 3.48 20 0.10 0.14 +++++++++++++*++++++ peak 6435 Upper HA LEU 35 - H ALA 39 3.40 7 0.02 0.07 + * +++ + + peak 7350 HA ARG 36 - H ALA 39 HA LEU 17 - H LYS 21 Upper HB3 LEU 35 - H ARG 36 3.60 19 0.09 0.20 +++++++++++++++++*+ peak 6445 Upper QD2 LEU 35 - H ILE 38 4.13 10 0.02 0.08 + + +* +++ + ++ peak 8982 HG LEU 17 - QD2 LEU 35 HG13 ILE 33 - QD2 LEU 35 Upper H ARG 36 - HG2 ARG 36 3.63 19 0.13 0.23 +++++++++++ +*++++++ peak 6453 H ARG 36 - HG3 ARG 36 Upper HG2 ARG 36 - H LYS 37 4.00 17 0.08 0.15 ++++++++++ *++++++ peak 6466 HG3 ARG 36 - H LYS 37 Upper H LYS 37 - HG2 LYS 37 4.25 11 0.22 0.42 *+++++ +++ + + peak 6472 Upper H LYS 37 - HG3 LYS 37 3.98 13 0.23 0.45 ++++++ *++ + + ++ peak 6473 Upper H LYS 37 - HD2 LYS 37 3.53 16 0.14 0.54 ++++++++++++*+ ++ peak 6474 H LYS 37 - HD3 LYS 37 Upper H LYS 37 - H GLU 40 4.10 15 0.04 0.15 +++*+ +++ + ++++++ peak 8968 HA GLU 14 - QD1 LEU 17 QD1 LEU 17 - HA LEU 20 Upper HA LYS 37 - HG2 LYS 37 4.16 6 0.02 0.08 ++ +*+ + peak 1184 Upper HB2 LYS 37 - HE3 LYS 37 3.34 6 0.04 0.31 * + ++ ++ peak 1274 HB3 LYS 37 - HE3 LYS 37 Upper HB2 LYS 37 - H ILE 38 3.07 7 0.12 0.42 +++ +*+ + peak 6487 HB3 LYS 37 - H ILE 38 Upper HB2 LYS 37 - HE21 GLN 71 3.50 6 0.03 0.18 +* +++ + peak 8225 HB3 LYS 37 - HE21 GLN 71 QG1 VAL 53 - HB2 PHE 74 Upper HD2 LYS 37 - QD2 LEU 41 3.04 7 0.01 0.06 + ++ *++ + peak 8022 HD3 LYS 37 - QD2 LEU 41 QD2 LEU 20 - QE MET 42 QG2 ILE 38 - QE MET 42 Upper H ILE 38 - HG13 ILE 38 3.53 7 0.02 0.08 + ++ ++ + * peak 6498 Upper H ILE 38 - QB ALA 39 4.33 15 0.05 0.13 ++++++++ +*+ + +++ peak 7875 Upper QG2 ILE 38 - H LEU 41 3.36 19 0.12 0.23 ++++++ +++++++++++*+ peak 9013 QG2 ILE 38 - H PHE 74 H THR 30 - HA THR 70 Upper HG13 ILE 38 - HE22 GLN 71 3.48 10 0.03 0.13 ++ +* + +++ + + peak 8317 HG2 GLU 56 - QB ALA 77 Upper QD1 ILE 38 - H ALA 39 4.51 17 0.06 0.16 + +++++++++++* + +++ peak 1333 Upper QB ALA 39 - H MET 42 3.83 11 0.09 0.24 +++++ ++ + + *+ peak 8522 H MET 42 - QB ALA 45 HB2 GLU 64 - HE ARG 66 Upper H LEU 41 - HB3 LEU 41 3.47 20 0.12 0.15 +++++++++++++++++++* peak 6545 Upper HB3 LEU 41 - HA ALA 79 4.65 19 0.11 0.23 +++ +++++++++*++++++ peak 8866 HA ALA 48 - HB3 GLU 49 Upper H MET 42 - HD2 PRO 43 4.05 8 0.02 0.08 ++ + + + + * + peak 8012 Upper HG3 PRO 43 - H GLY 44 4.87 13 0.03 0.06 + ++++ + + ++ ++ *+ peak 6569 Upper HD3 PRO 43 - QB ALA 45 3.87 6 0.01 0.08 ++ ++* + peak 8786 QB ALA 45 - HA VAL 50 QB ALA 45 - HA VAL 78 QD1 LEU 41 - HG2 GLU 75 Upper QB ALA 45 - HA GLU 49 3.81 15 0.03 0.07 ++*++++ +++++ +++ peak 8378 QG2 THR 55 - QE MET 59 Upper QB ALA 45 - HA GLU 49 4.10 8 0.02 0.06 ++ + *+ ++ + peak 7071 HA ASP 73 - H ALA 77 Upper H SER 46 - H VAL 50 3.51 13 0.04 0.16 + +++ ++ + +*++++ peak 6824 H TYR 60 - H LEU 62 Upper HA SER 46 - HA3 GLY 47 4.53 20 0.11 0.17 +++++++++++++*++++++ peak 8102 Upper HA3 GLY 47 - H GLU 49 3.92 8 0.04 0.19 ++ ++++ +* peak 7767 HB2 ASN 34 - HB2 LYS 37 HB2 ASN 34 - HB3 LYS 37 Upper HA3 GLY 47 - H LYS 51 3.87 7 0.02 0.14 ++* + ++ + peak 7653 HB THR 30 - QD1 ILE 33 Upper QB ALA 48 - QG1 VAL 81 4.57 13 0.03 0.09 +++ ++ * ++++++ + peak 8899 HG2 LYS 80 - QG1 VAL 81 Upper H GLU 49 - HB2 GLU 49 3.47 14 0.09 0.16 + ++ +++++ +*+++ + peak 6615 Upper HA GLU 49 - HG2 GLU 49 3.49 8 0.05 0.13 + *++ + + ++ peak 1609 Upper HG3 GLU 49 - H VAL 50 4.36 10 0.02 0.07 + ++ + +++ * + + peak 6631 Upper HA VAL 50 - H CYS 54 3.10 10 0.03 0.09 ++ + + +* ++ + + peak 8022 H CYS 54 - HA VAL 78 QD2 LEU 20 - QE MET 42 QG2 ILE 38 - QE MET 42 Upper H LYS 51 - HG2 LYS 51 3.74 13 0.08 0.21 +++ + + ++*++ + ++ peak 6653 H LYS 51 - HG3 LYS 51 Upper HA3 GLY 52 - H THR 55 4.27 6 0.02 0.08 + + * + + + peak 8014 QE MET 42 - HG3 MET 82 Upper HA THR 55 - H ALA 57 4.35 15 0.03 0.08 + +++++ +++*+ ++++ peak 6745 H ALA 57 - HA3 GLY 58 Upper HA THR 55 - H MET 59 3.35 19 0.04 0.08 ++++++++++++++ +*+++ peak 6775 HA3 GLY 58 - H MET 59 Upper QG2 THR 55 - HB2 GLU 56 3.87 17 0.04 0.08 +++++++ *+++++++++ peak 8293 QG2 THR 55 - HB2 MET 59 QG2 THR 55 - QE MET 59 Upper H GLU 56 - HB2 GLU 56 3.34 20 0.15 0.22 ++++++++++++++*+++++ peak 6735 Upper HA GLU 56 - HB2 MET 59 3.97 19 0.07 0.14 ++*+++ +++++++++++++ peak 8245 QG2 VAL 53 - H THR 55 QG2 VAL 53 - H ALA 77 Upper HA GLU 56 - H TYR 60 3.57 13 0.03 0.08 + + ++ + ++ ++ +*++ peak 6084 H GLU 14 - H ARG 16 H ARG 16 - H ASP 18 Upper HB2 GLU 56 - H MET 59 3.55 20 0.18 0.30 +++*++++++++++++++++ peak 6781 H MET 59 - QE MET 59 Upper HB2 GLU 56 - HB3 MET 59 2.96 20 0.27 0.29 ++++++++++++++++*+++ peak 1922 HB3 MET 59 - QE MET 59 Upper HB2 GLU 56 - H TYR 60 3.99 20 0.30 0.34 +++++++++++*++++++++ peak 6796 QE MET 59 - H TYR 60 Upper HG2 GLU 56 - HA ALA 77 4.47 14 0.06 0.19 ++ + + ++*++ + + +++ peak 8804 HA ALA 77 - HB VAL 78 Upper HG3 GLU 56 - H ALA 57 4.88 17 0.04 0.06 ++*+ ++ ++++++ +++++ peak 6751 Upper HA ALA 57 - H MET 59 3.50 7 0.11 0.35 + + ++ * + + peak 310 HA ASP 18 - HB2 LYS 21 Upper HA ALA 57 - H MET 59 3.90 14 0.05 0.13 *+ +++++ + +++ + ++ peak 8594 HB2 ARG 66 - H HIS 68 Upper HA ALA 57 - HB2 TYR 60 3.45 15 0.06 0.14 + ++ +++ ++++++++* peak 7559 QE MET 27 - HA2 GLY 58 Upper H GLY 58 - H TYR 60 4.31 8 0.02 0.09 +++ * ++ + + peak 8188 QG2 ILE 19 - HE2 LYS 51 QG2 ILE 19 - HE3 LYS 51 Upper HA2 GLY 58 - H TYR 60 4.11 19 0.22 0.42 ++++++++++++++ ++*++ peak 8229 QB ALA 39 - QG1 VAL 53 Upper HA2 GLY 58 - QG1 VAL 69 3.44 7 0.03 0.19 + ++ + * + + peak 8923 HA2 GLY 58 - QG2 VAL 69 HA MET 42 - QE MET 82 Upper HA3 GLY 58 - H TYR 60 4.13 15 0.06 0.34 ++++++ +++++ *++ + peak 8600 HB3 ARG 66 - HA HIS 68 Upper H MET 59 - H ALA 61 3.55 12 0.04 0.11 + + ++ ++ + +*+ ++ peak 8979 HA SER 24 - HG3 MET 27 Upper HA MET 59 - H LEU 62 3.11 20 0.09 0.16 ++++++++++++*+++++++ peak 7558 QE MET 27 - HA THR 55 QE MET 27 - HA3 GLY 58 Upper HA MET 59 - H LEU 62 3.55 15 0.05 0.22 +++++*+++ +++ ++ + peak 7811 HG SER 24 - QD2 LEU 35 Upper H TYR 60 - HB3 TYR 60 3.47 20 0.08 0.09 ++++++++++++++*+++++ peak 6799 Upper HA TYR 60 - QE TYR 60 4.83 20 0.15 0.18 ++++++++++*+++++++++ peak 1953 Upper HB3 TYR 60 - H ALA 61 3.64 20 0.15 0.17 +++*++++++++++++++++ peak 6813 Upper QD TYR 60 - H ALA 61 2.40 20 0.60 0.71 ++++++++++++++++*+++ peak 6814 Upper QD TYR 60 - H ALA 77 4.36 7 0.04 0.16 ++ +++ +* peak 7766 QD PHE 74 - H ALA 77 H ASN 34 - HB2 LYS 37 H ASN 34 - HB3 LYS 37 Upper H ALA 61 - HB2 LEU 62 4.37 20 0.34 0.38 ++++++++++*+++++++++ peak 8447 Upper H ALA 61 - H ARG 63 3.45 10 0.04 0.09 *+ + + +++++ + peak 8654 H THR 70 - HB2 ASP 73 Upper H ALA 61 - QG1 VAL 69 3.93 7 0.01 0.05 + + + * + ++ peak 7538 H ALA 61 - QG2 VAL 69 HA ARG 25 - QD1 LEU 29 Upper HA ALA 61 - QG1 VAL 69 4.38 8 0.03 0.09 * + +++ +++ peak 8566 HA ALA 61 - QG2 VAL 69 HB3 PRO 11 - HG3 ARG 16 HB3 PRO 11 - HG13 ILE 19 Upper QB ALA 61 - HB2 ARG 66 3.68 6 0.05 0.23 + + +* + + peak 7714 HB THR 30 - HB ILE 33 HA ARG 31 - HB ILE 33 Upper QB ALA 61 - HG2 ARG 66 4.23 12 0.04 0.12 + ++ +++++ +++* peak 8425 QB ALA 61 - HG3 ARG 66 QB ALA 61 - H ARG 65 Upper HB2 LEU 62 - H ARG 65 4.18 18 0.08 0.21 ++ +*+++++ +++++++++ peak 9012 HB3 LEU 62 - H ARG 65 HG3 GLU 56 - QG1 VAL 81 Upper HG LEU 62 - H ARG 63 4.21 19 0.37 0.43 ++++++++*+++++++++ + peak 6846 Upper HA ARG 63 - HG2 ARG 63 3.84 6 0.01 0.07 ++ ++ * + peak 2041 Upper HA ARG 63 - HG3 ARG 63 3.66 8 0.02 0.07 * +++++ + + peak 2042 Upper HB2 ARG 63 - H GLU 64 3.51 20 0.23 0.27 +++++++++++++++++++* peak 6865 HB3 ARG 63 - H GLU 64 Upper HB2 ARG 63 - HG3 GLU 64 4.23 11 0.02 0.04 +++ +++ + + ++* peak 8503 HB3 ARG 63 - HG3 GLU 64 Upper H GLU 64 - HB2 GLU 64 3.51 20 0.15 0.18 ++++++*+++++++++++++ peak 6871 Upper H GLU 64 - HG2 GLU 64 3.83 16 0.04 0.12 +++ +++++++ + ++++* peak 6873 Upper H GLU 64 - HA ARG 65 4.19 20 0.23 0.32 +++++++++++++++++*++ peak 8498 Upper HA GLU 64 - HD3 ARG 65 4.97 6 0.01 0.03 ++* +++ peak 8535 HA GLU 64 - HD2 ARG 66 HD2 ARG 66 - HA VAL 69 Upper HB3 GLU 64 - H ARG 66 3.90 8 0.05 0.18 ++ ++*+ ++ peak 7767 HB2 ASN 34 - HB2 LYS 37 HB2 ASN 34 - HB3 LYS 37 Upper HB3 GLU 64 - H ARG 66 3.54 20 0.15 0.28 *+++++++++++++++++++ peak 6902 H ARG 66 - HB3 ARG 66 Upper H ARG 65 - H ARG 66 3.17 6 0.01 0.08 *+ ++ + + peak 6890 Upper HB2 ARG 65 - HD2 ARG 65 3.61 9 0.02 0.04 ++ + + ++*+ + peak 2186 Upper HB2 ARG 65 - HD3 ARG 65 3.70 10 0.02 0.05 ++ + +* +++++ peak 2195 Upper HB2 ARG 65 - H ARG 66 4.23 16 0.14 0.20 +++++ ++ ++ ++++++* peak 6894 Upper HG2 ARG 65 - H ARG 66 4.62 16 0.13 0.21 +++++ + +*++ ++++++ peak 6897 HG3 ARG 65 - H ARG 66 Upper H ARG 66 - HB2 ARG 66 3.30 6 0.11 0.38 + + ++ + * peak 6901 Upper H ARG 66 - HG2 ARG 66 3.56 13 0.07 0.16 +* ++ +++++ +++ + peak 6904 H ARG 66 - HG3 ARG 66 Upper H ARG 66 - H VAL 67 2.42 20 0.83 1.00 +++++++++++++++++*++ peak 6907 Upper HA ARG 66 - HB VAL 67 4.64 15 0.04 0.08 +++ +*++ +++ +++++ peak 8569 Upper HA ARG 66 - QG1 VAL 67 5.10 20 0.43 0.45 +*++++++++++++++++++ peak 8570 Upper HB2 ARG 66 - H VAL 67 4.00 20 0.56 0.59 ++*+++++++++++++++++ peak 2219 Upper HB3 ARG 66 - H VAL 67 3.13 20 0.97 1.03 +*++++++++++++++++++ peak 6912 Upper HG2 ARG 66 - H VAL 67 3.97 20 0.35 0.43 +++*++++++++++++++++ peak 6914 HG3 ARG 66 - H VAL 67 Upper H VAL 67 - QG1 VAL 67 3.67 20 0.09 0.10 ++++*+++++++++++++++ peak 6919 Upper QG2 VAL 67 - H HIS 68 3.73 19 0.09 0.16 +++++++++++++*+++++ peak 6927 Upper HB2 HIS 68 - H VAL 69 3.46 12 0.05 0.14 +++ +*++ +++++ peak 6938 HB3 HIS 68 - H VAL 69 Upper H GLN 71 - HG2 GLN 71 4.07 17 0.11 0.25 ++ ++++ +*+++++++++ peak 6964 Upper H GLN 71 - HG3 GLN 71 4.19 17 0.21 0.37 ++ +*++ +++++++++++ peak 6965 Upper HA GLN 71 - H GLU 75 3.35 9 0.03 0.15 * ++++ ++ + + peak 9013 H THR 30 - HA THR 70 Upper HB3 GLN 71 - H GLU 72 3.85 15 0.06 0.09 ++ + ++ ++ ++++*+++ peak 6990 Upper HG2 GLN 71 - HE21 GLN 71 3.98 11 0.03 0.10 + + + ++++ +++* peak 6975 Upper HA GLU 72 - HA ASP 73 4.34 20 0.39 0.39 ++++++*+++++++++++++ peak 8716 Upper H ASP 73 - HB2 ASP 73 3.40 10 0.10 0.21 ++ + * +++++ + peak 7012 Upper HB3 ASP 73 - HB2 PHE 74 3.88 20 0.17 0.27 ++++*+++++++++++++++ peak 8948 Upper H MET 76 - HB2 MET 76 3.28 6 0.02 0.12 + * ++ + + peak 7063 Upper H MET 76 - HG2 MET 76 3.99 8 0.02 0.08 + + + ++*++ peak 2548 Upper HA MET 76 - HG2 MET 76 3.49 7 0.03 0.10 + ++ *+ ++ peak 2524 Upper H LYS 80 - HG2 LYS 80 4.15 20 0.14 0.30 ++++++++++++++*+++++ peak 7125 Upper HB2 LYS 80 - QG2 VAL 81 4.53 18 0.12 0.22 ++++ ++++++*++++++ + peak 8877 Upper H VAL 81 - H MET 82 2.60 11 0.03 0.07 +* + + + ++++ ++ peak 7158 Upper QG1 VAL 81 - HB2 MET 82 4.61 7 0.02 0.14 + ++ + + *+ peak 8895 QG1 VAL 81 - HB3 MET 82 Upper QG1 VAL 81 - QE MET 82 4.31 13 0.04 0.08 +++ +++++ ++*+ + peak 8916 Upper H MET 82 - HB2 MET 82 3.38 17 0.15 0.22 +++*++++++ + + +++++ peak 7164 Upper HB2 MET 82 - H GLN 83 3.65 10 0.08 0.38 +++ + + *+ + + + peak 7173 Upper HB3 MET 82 - QE MET 82 3.35 6 0.02 0.08 *+ + + ++ peak 2794 Upper H LYS 84 - H ASP 85 4.41 8 0.02 0.08 * + + + + + ++ peak 7220 Upper HA LYS 84 - HA ASP 85 4.02 20 0.30 0.37 +++++++++++++*++++++ peak 8939 Upper HB3 LYS 84 - H ASP 85 3.82 7 0.03 0.14 ++*+++ + peak 7225 VdW CG2 ILE 33 - C ILE 33 2.90 19 0.31 0.33 ++++++++++*+++++ +++ 202 violated distance restraints. 1 violated van der Waals restraint. 0 violated angle restraints. RMSDs for residues 12..82: Average backbone RMSD to mean : 0.44 +/- 0.08 A (0.32..0.69 A; 20 structures) Average heavy atom RMSD to mean : 0.99 +/- 0.08 A (0.84..1.15 A; 20 structures)