Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 10.54 280 0.0160 0.87 6 11.4 0.28 1 0.7578 5.23 2 10.55 293 0.0163 0.88 3 10.3 0.25 0 0.7849 4.90 3 10.60 293 0.0161 0.89 2 11.3 0.22 0 0.7848 3.77 4 10.85 331 0.0162 0.88 4 11.4 0.32 0 0.7653 4.46 5 10.98 315 0.0164 0.93 5 11.1 0.32 0 0.6812 4.70 6 11.02 324 0.0165 0.92 2 10.8 0.32 0 0.7156 4.27 7 11.12 311 0.0166 0.89 4 10.0 0.33 0 0.6682 3.74 8 11.25 326 0.0164 0.89 6 12.2 0.26 0 0.6056 3.27 9 11.27 324 0.0166 0.92 6 10.4 0.29 0 0.6540 3.63 10 11.33 289 0.0168 0.88 4 11.1 0.32 0 0.6553 3.49 11 11.38 302 0.0162 0.88 6 12.1 0.32 0 0.7186 3.88 12 11.48 291 0.0168 0.90 3 10.9 0.32 0 0.8383 4.52 13 11.49 304 0.0163 0.88 7 12.3 0.32 0 0.7688 4.72 14 11.51 302 0.0169 0.88 5 11.1 0.32 0 0.6676 3.57 15 11.55 324 0.0169 0.89 5 11.5 0.23 0 0.7039 4.58 16 11.58 301 0.0171 0.90 3 10.9 0.33 0 0.6817 3.04 17 11.60 300 0.0168 0.91 4 11.3 0.28 0 0.6987 3.41 18 11.61 303 0.0175 0.87 2 9.3 0.23 0 0.6270 4.54 19 11.77 305 0.0168 0.91 6 12.0 0.32 0 0.7327 3.68 20 11.81 310 0.0166 0.89 9 12.7 0.33 0 0.6169 3.71 Ave 11.26 306 0.0166 0.89 5 11.2 0.30 0 0.7063 4.06 +/- 0.38 14 0.0004 0.02 2 0.8 0.04 0 0.0611 0.60 Min 10.54 280 0.0160 0.87 2 9.3 0.22 0 0.6056 3.04 Max 11.81 331 0.0175 0.93 9 12.7 0.33 1 0.8383 5.23 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA MET 1 - QE MET 1 4.31 6 0.02 0.10 + + + + + * peak 37 Upper HA MET 1 - HG LEU 2 5.42 10 0.08 0.29 + +++ ++*+ + + peak 8008 Upper HB2 MET 1 - QD1 LEU 3 3.74 11 0.03 0.10 ++ ++ *+ ++++ + peak 10677 HG13 ILE 56 - QB ALA 67 Upper HB3 MET 1 - QD1 LEU 3 3.91 12 0.04 0.13 + ++ ++ +++ ++* + peak 10822 HA LYS 39 - QD2 LEU 70 Upper HG2 MET 1 - QD1 LEU 2 4.24 10 0.05 0.37 + +++ ++*+ + + peak 8054 QD1 LEU 2 - HB3 GLN 50 Upper HA LEU 2 - QD2 LEU 2 3.19 20 0.25 0.27 +++++++++*++++++++++ peak 77 Upper HA LEU 2 - HB2 LEU 3 5.57 6 0.01 0.06 + + * + + + peak 8081 Upper HB2 LEU 2 - QD TYR 4 4.26 13 0.07 0.23 + +*+ ++++++ ++ + peak 8357 QD TYR 4 - HB ILE 52 QD TYR 4 - HB3 LYS 53 HB2 ASN 10 - QD1 ILE 15 Upper HB2 LEU 2 - HB2 GLU 48 3.69 14 0.07 0.20 ++ ++*+ ++ ++ ++ ++ peak 12012 HB2 GLU 48 - HB ILE 52 QD1 LEU 14 - QB ALA 18 QD1 LEU 14 - HB2 LEU 57 QD1 LEU 14 - QG2 THR 84 Upper HG LEU 2 - QD TYR 4 2.75 9 0.04 0.17 + *+ + + + + ++ peak 7429 QD TYR 4 - HG LEU 6 QD TYR 4 - HG3 ARG 30 HG LEU 2 - QE TYR 4 H ALA 89 - H ARG 91 Upper QD1 LEU 2 - QD TYR 4 3.82 6 0.02 0.09 + + + + *+ peak 9456 QD1 LEU 2 - QE TYR 4 HA ASP 61 - H GLU 63 Upper QD1 LEU 2 - H GLU 48 4.22 8 0.02 0.10 + + +++* + + peak 10183 H GLU 48 - QG2 ILE 76 HG LEU 2 - HG3 GLU 48 HG3 GLU 48 - HG13 ILE 52 Upper QD2 LEU 2 - H LEU 3 3.95 10 0.14 0.41 + +++ *+++ + + peak 83 Upper QD2 LEU 2 - H SER 49 3.91 9 0.04 0.15 + + ++*+ + ++ peak 8209 H SER 49 - QG2 ILE 52 H SER 49 - QD1 ILE 76 QD TYR 4 - QD2 LEU 6 Upper H LEU 3 - QD1 LEU 3 4.10 7 0.02 0.08 +* + + + ++ peak 132 Upper HG LEU 3 - HG2 LYS 53 3.75 8 0.04 0.19 ++ + + +*+ + peak 12089 HG LEU 3 - HG3 LYS 53 HG LEU 3 - HD2 LYS 53 HA GLU 44 - HG3 LYS 47 Upper QD1 LEU 3 - H PHE 96 4.11 18 0.14 0.28 ++ ++++ *+++++++++++ peak 7142 QD1 LEU 55 - H PHE 96 HA LYS 68 - H LEU 70 Upper QD2 LEU 3 - HB3 SER 97 3.97 10 0.05 0.19 + + ++ +++ ++ * peak 9560 HA GLU 69 - HB2 GLN 72 HB2 GLN 72 - HA GLU 75 Upper HB2 TYR 4 - H LEU 55 4.00 7 0.03 0.12 ++ + *++ + peak 9804 QD1 LEU 57 - HB VAL 83 Upper HB3 TYR 4 - QD1 ILE 52 3.32 7 0.03 0.14 * + ++ + + + peak 7060 HG3 GLU 48 - QD1 ILE 52 HA GLU 62 - H LYS 66 Upper QD TYR 4 - H ILE 52 5.20 7 0.04 0.19 ++ ++ ++* peak 9661 QE TYR 4 - H ILE 52 HA ARG 46 - HB ILE 76 HB2 SER 49 - HB ILE 76 Upper QD TYR 4 - HB ILE 52 3.91 7 0.03 0.12 + ++ + + *+ peak 8772 QE TYR 4 - HB ILE 52 H ASP 36 - H LEU 38 Upper H VAL 5 - QB ALA 22 4.21 6 0.02 0.10 + + ++ *+ peak 9091 H VAL 5 - HB2 LEU 27 H VAL 5 - HG LEU 29 QD1 LEU 2 - HE22 GLN 50 Upper H VAL 5 - H VAL 54 4.69 12 0.03 0.13 + ++ ++ ++ + ++*+ peak 8846 H VAL 54 - H ASP 77 HG3 GLU 37 - HB2 LYS 40 HG3 GLU 37 - HB3 LYS 40 Upper H VAL 5 - QD1 LEU 55 4.63 7 0.02 0.13 *+++++ + peak 10976 QD1 LEU 55 - H LEU 57 QB ALA 18 - H ALA 89 Upper HA VAL 5 - H ILE 56 4.23 11 0.04 0.15 + +++ + + ++ + *+ peak 10310 HA ILE 7 - H ILE 56 HB3 GLU 17 - HG2 LYS 90 HB2 MET 21 - HG2 LYS 90 Upper HB VAL 5 - H LEU 29 3.53 8 0.03 0.11 + ++ + *+ + + peak 8952 HB2 ARG 19 - H LEU 29 HA LYS 39 - QD1 LEU 70 HA LYS 39 - QD2 LEU 70 HA LYS 39 - QD1 ILE 76 Upper QG2 VAL 5 - H ARG 30 4.25 16 0.12 0.28 +++*+++++++ +++++ peak 12320 QD2 LEU 64 - HG2 LYS 68 Upper H LEU 6 - HB3 LEU 6 3.62 7 0.04 0.13 + ++* + + + peak 6065 Upper H LEU 6 - QG2 ILE 56 4.06 6 0.02 0.10 + + ++ *+ peak 8946 HB3 LEU 6 - QG1 VAL 32 QG1 VAL 32 - HB3 LYS 40 Upper HB2 LEU 6 - HB ILE 7 4.00 6 0.01 0.05 ++* ++ + peak 8275 HB ILE 7 - QG2 THR 31 Upper HG LEU 6 - QG2 VAL 32 3.77 19 0.08 0.16 ++++ +*+++++++++++++ peak 10159 HB ILE 7 - QG2 VAL 32 QG2 VAL 32 - HG3 LYS 33 QG2 VAL 32 - HG12 ILE 56 Upper HG LEU 6 - HA LEU 55 4.10 9 0.09 0.26 ++++ * ++ ++ peak 9300 HA LEU 55 - HG2 ARG 79 HA LEU 55 - HG3 ARG 79 HA VAL 54 - H ILE 56 H ILE 56 - HA VAL 78 Upper QD1 LEU 6 - HG2 ARG 30 4.78 7 0.02 0.09 + +* ++ + + peak 8984 HG2 ARG 30 - QG1 VAL 54 QD TYR 41 - H GLU 44 Upper QD2 LEU 6 - H LEU 55 3.96 10 0.05 0.17 ++ + + + + + * ++ peak 6904 QG2 VAL 54 - H LEU 55 Upper H ILE 7 - HG12 ILE 7 3.96 11 0.07 0.16 ++ ++ + * + ++ ++ peak 6081 H ILE 7 - HG LEU 29 Upper H ILE 7 - HG12 ILE 7 4.40 18 0.14 0.24 +++++ +++++ +++++++* peak 257 Upper H ILE 7 - HG13 ILE 7 4.01 19 0.24 0.37 ++++*++++++++++++++ peak 6082 H ILE 7 - HG13 ILE 8 H ILE 7 - QG1 VAL 32 Upper H ILE 7 - H ARG 30 3.91 8 0.02 0.10 ++ ++ + + *+ peak 6475 H LEU 29 - H ARG 30 Upper HA ILE 7 - HB ILE 8 4.50 17 0.06 0.17 ++++++ +++*++ + ++++ peak 8273 Upper HB ILE 7 - HA ARG 30 4.19 18 0.07 0.14 ++++++++++++*++ ++ + peak 9361 HB ILE 7 - HA THR 31 HA LEU 57 - HB2 LEU 64 HA LEU 57 - HB VAL 83 HA LEU 57 - HB3 GLU 88 Upper HB ILE 7 - H THR 31 4.23 10 0.03 0.09 + +++ ++ +* + + peak 6496 HG3 ARG 30 - H THR 31 Upper HB ILE 7 - H LEU 57 3.55 20 0.28 0.42 +++++*++++++++++++++ peak 6939 H LEU 57 - HG LEU 57 Upper QG2 ILE 7 - HB2 SER 9 3.82 18 0.08 0.25 ++++ * +++++++++++++ peak 10565 HA ASP 36 - HG3 LYS 39 Upper QG2 ILE 7 - HB3 SER 9 3.88 17 0.07 0.12 +++++ + +++++++ ++*+ peak 9939 QB ALA 89 - H ILE 93 Upper QG2 ILE 7 - HB3 SER 9 3.95 8 0.02 0.06 + + + * ++ + + peak 9988 QD1 LEU 55 - HB2 TRP 92 HG2 ARG 81 - HB2 TRP 92 Upper QG2 ILE 7 - HG LEU 14 4.89 9 0.04 0.16 * ++ ++ ++ ++ peak 10398 HG LEU 14 - QG2 ILE 15 HG LEU 14 - QD1 LEU 57 HG LEU 14 - QD2 LEU 57 HG LEU 14 - QD1 ILE 93 Upper QG2 ILE 7 - H ILE 15 3.27 20 0.29 0.34 +++++++++++++++++*++ peak 6218 H ILE 15 - QG2 ILE 15 Upper QG2 ILE 7 - QD1 ILE 15 2.40 20 0.06 0.15 ++++++++++++*+++++++ peak 680 QG2 ILE 15 - QD1 ILE 15 Upper HG12 ILE 7 - HB2 SER 9 4.38 6 0.02 0.13 ++ + + * + peak 10163 HA ILE 8 - QG2 VAL 32 Upper HG13 ILE 7 - H SER 9 3.84 19 0.07 0.15 +++++*+++++++++ ++++ peak 6106 HG13 ILE 8 - H SER 9 Upper H ILE 8 - H LEU 57 3.23 9 0.03 0.13 +++ +++ +* + peak 10433 H LEU 57 - H ARG 81 HB3 GLU 17 - HG3 LYS 20 HB3 GLU 17 - HD2 LYS 20 HB3 GLU 17 - HD3 LYS 20 HB3 GLU 44 - HD3 LYS 47 HB2 GLU 35 - HD3 LYS 66 HB3 GLU 17 - HD3 LYS 90 Upper H ILE 8 - HB3 LEU 57 3.39 19 0.10 0.23 ++++++++++++++ *++++ peak 8732 HB ILE 7 - QG2 THR 31 Upper HB ILE 8 - H SER 9 4.24 20 0.18 0.23 +++++++++++++++*++++ peak 6103 Upper QG2 ILE 8 - H GLU 63 3.76 6 0.02 0.08 ++ + ++ * peak 10548 H TYR 4 - QD1 LEU 27 H TYR 4 - QG1 VAL 54 QD1 LEU 38 - HB3 TYR 41 Upper HG12 ILE 8 - H SER 9 4.52 19 0.12 0.24 +++++++++++++++ *+++ peak 6105 Upper HG12 ILE 8 - HA VAL 58 3.97 8 0.02 0.07 * ++ + + + + + peak 8647 QD2 LEU 27 - QD PHE 96 Upper HG13 ILE 8 - HG2 GLU 63 5.60 15 0.10 0.34 + ++*+ +++++++++ + peak 10426 HG2 GLU 63 - QD2 LEU 64 HG3 GLU 43 - QG2 ILE 76 Upper QD1 ILE 8 - H LYS 68 3.11 20 0.16 0.24 +*++++++++++++++++++ peak 7522 HG13 ILE 56 - H LYS 68 QG1 VAL 58 - H LYS 68 QD1 LEU 64 - H LYS 68 H LYS 68 - QG2 VAL 78 H LYS 94 - H PHE 96 Upper H SER 9 - QD2 LEU 14 3.94 6 0.01 0.06 + ++ + + * peak 9667 QD2 LEU 6 - H GLU 28 QD2 LEU 6 - HE ARG 30 QD2 LEU 6 - H TYR 41 QD1 LEU 42 - HG12 ILE 76 Upper HA SER 9 - HB2 ASN 10 5.07 8 0.03 0.10 + + + ++ * + + peak 8354 Upper HA SER 9 - HB3 ASN 10 5.35 12 0.14 0.39 + ++* ++ + +++ + + peak 8352 Upper HB2 SER 9 - HG LEU 14 4.73 8 0.02 0.16 + +* + +++ + peak 10919 HB3 ASP 11 - HG LEU 14 HG3 LYS 68 - H THR 80 Upper HB3 SER 9 - H SER 59 4.00 19 0.11 0.25 +++++++++ +++++++++* peak 8855 H SER 59 - HA GLU 63 QD1 ILE 8 - HA LEU 38 HA LEU 38 - QD2 LEU 42 Upper HB2 ASN 10 - H ASP 11 3.60 17 0.07 0.15 +++++++++ ++ +*+++ + peak 6138 Upper HB2 ASN 10 - HB2 ASP 11 5.00 10 0.02 0.09 ++* ++ + +++ + peak 8360 Upper HB3 ASN 10 - HA ASP 11 5.52 8 0.04 0.13 * + + ++ + + + peak 8353 Upper HB3 ASN 10 - HB2 ASP 11 5.49 10 0.03 0.08 +* ++ ++ ++ ++ peak 8358 Upper H ASP 11 - H LYS 12 3.89 20 0.23 0.31 +++++++++++*++++++++ peak 6145 Upper H ASP 11 - HB3 LEU 14 4.06 12 0.04 0.16 +++ +++ *+ ++++ peak 8370 H ALA 18 - HB2 ARG 19 Upper H LYS 13 - HA LEU 14 5.31 17 0.06 0.11 ++++++ +++*+ ++++++ peak 8389 Upper HA LYS 13 - QD2 LEU 14 4.57 11 0.05 0.22 + + ++++ ++ ++ * peak 8386 HA GLN 72 - QG1 VAL 78 HA GLN 72 - QG2 VAL 78 Upper HG2 LYS 13 - H LEU 14 4.72 13 0.05 0.25 ++++ ++ ++++ *++ peak 6191 Upper HG3 LYS 13 - HA PRO 86 3.61 11 0.04 0.13 ++++* + ++++ + peak 9413 HB2 LEU 14 - HA PRO 86 HG LEU 57 - HA PRO 86 H ASN 60 - HB2 GLU 63 Upper HD2 LYS 13 - H LEU 14 3.97 15 0.06 0.15 +++ +++++* +++ +++ peak 6194 HD3 LYS 13 - H LEU 14 H LEU 14 - HB ILE 15 H LEU 14 - HG12 ILE 15 H LEU 14 - HG2 PRO 86 Upper H LEU 14 - HG LEU 14 4.22 20 0.20 0.24 +++++++*++++++++++++ peak 6200 Upper H LEU 14 - QD2 LEU 14 4.13 14 0.06 0.21 + +++++ + *++++++ peak 626 Upper HB2 LEU 14 - H ILE 15 3.78 18 0.08 0.16 +++++++++++*+ ++ +++ peak 6211 Upper HG LEU 14 - H SER 85 3.96 10 0.04 0.16 ++ + + +++ + +* peak 10599 H SER 85 - QB ALA 89 QD2 LEU 42 - HG12 ILE 76 Upper HG LEU 14 - H ASP 87 4.12 6 0.03 0.18 ++++ + * peak 12321 H ASP 87 - QB ALA 89 HG3 LYS 68 - QG2 THR 80 Upper QD1 LEU 14 - HB VAL 83 3.91 8 0.03 0.12 * + + + + +++ peak 9070 QD2 LEU 14 - HB VAL 83 HB3 SER 49 - HG13 ILE 52 HB3 SER 49 - HG13 ILE 76 Upper QD2 LEU 14 - HD3 PRO 86 4.51 10 0.07 0.25 +++* ++ ++ ++ peak 9069 HB3 SER 49 - HB ILE 52 HB3 SER 49 - HB ILE 76 Upper H ILE 15 - H GLU 16 2.40 17 0.06 0.14 ++ ++++++*+++++ + ++ peak 6241 H GLU 16 - H GLU 17 Upper H ILE 15 - HG2 GLU 16 3.98 14 0.05 0.12 +++ +++ *+++ ++ + + peak 717 HG2 GLU 16 - H GLU 17 Upper H ILE 15 - HG3 GLU 16 4.06 14 0.05 0.13 *++ +++ ++++ ++ + + peak 6253 HG3 GLU 16 - H GLU 17 Upper H ILE 15 - QB ALA 18 4.11 13 0.05 0.14 + + *+ ++ +++++ + + peak 8460 H GLU 17 - QB ALA 18 Upper HA ILE 15 - QD1 ILE 15 3.66 15 0.06 0.12 ++*+ + ++++ +++ +++ peak 678 Upper HA ILE 15 - HA ALA 18 4.43 10 0.03 0.13 + + ++ + + ++ + * peak 8570 HA ILE 15 - HA ARG 19 H ALA 22 - QB ALA 25 Upper HG13 ILE 15 - H GLU 16 3.87 8 0.02 0.08 * +++ + +++ peak 6234 QD1 ILE 15 - H GLU 16 Upper H GLU 16 - HB2 GLU 16 3.17 17 0.36 0.43 +++++*+ ++++ ++++++ peak 6237 Upper H GLU 16 - H ARG 19 3.20 9 0.02 0.12 + ++ + *++++ peak 10570 HG2 LYS 39 - QD1 LEU 42 Upper HA GLU 16 - HG2 GLU 16 3.31 6 0.05 0.24 + + + *++ peak 712 HA LYS 66 - HG3 GLU 69 Upper HA GLU 16 - HA ARG 19 4.20 20 0.21 0.38 +*++++++++++++++++++ peak 11086 HA ARG 19 - HA LYS 20 Upper HB2 GLU 16 - H GLU 17 3.26 19 0.14 0.43 *+++++++ +++++++++++ peak 6250 Upper QB ALA 18 - HB2 ARG 19 5.37 7 0.02 0.09 + + + ++ *+ peak 10439 Upper HA ARG 19 - HG3 ARG 19 3.66 6 0.02 0.09 + * ++ + + peak 782 Upper HB2 ARG 19 - H LYS 20 3.00 7 0.06 0.30 + +* + ++ + peak 6307 H LYS 20 - HB2 LYS 20 Upper HB2 ARG 19 - H MET 21 3.66 7 0.02 0.13 + + + ++ + * peak 6324 HB2 LYS 20 - H MET 21 Upper HB3 ARG 19 - HG LEU 29 3.21 6 0.02 0.12 + * +++ + peak 9807 HB VAL 32 - HG LEU 38 HB2 ARG 46 - HG13 ILE 76 HB3 ARG 46 - HG13 ILE 76 HB3 MET 74 - HG13 ILE 76 QE MET 74 - HG13 ILE 76 QD1 LEU 14 - QG1 VAL 83 QG2 VAL 58 - QG1 VAL 83 Upper HG2 ARG 19 - H GLU 23 4.02 13 0.04 0.10 + *++ +++ ++ ++ ++ peak 8346 H GLU 23 - HG LEU 27 H GLU 23 - HB3 LEU 29 H SER 9 - H VAL 32 Upper HG3 ARG 19 - H LYS 20 4.30 8 0.03 0.12 + + *+ + ++ + peak 6303 Upper HG3 LYS 20 - H MET 21 4.00 9 0.03 0.16 +++ + * ++++ peak 6329 HD2 LYS 20 - H MET 21 HD3 LYS 20 - H MET 21 Upper H MET 21 - HB2 MET 21 3.11 8 0.12 0.40 ++++ + * + + peak 6333 Upper H MET 21 - QE MET 21 3.43 20 0.70 0.83 ++*+++++++++++++++++ peak 6337 Upper HA MET 21 - HD2 LYS 24 4.09 17 0.09 0.28 ++++++ ++ +++ +++*++ peak 11063 HA MET 21 - HD3 LYS 24 HD2 LYS 24 - HA ALA 25 HD3 LYS 24 - HA ALA 25 HA VAL 32 - HD2 LYS 33 HA VAL 32 - HD3 LYS 33 Upper HB2 MET 21 - QE MET 21 2.40 11 0.06 0.20 +++ ++ +++ + +* peak 995 QE MET 21 - HB3 LYS 94 Upper HB2 MET 21 - HB2 LYS 90 3.30 8 0.03 0.19 + + + + * + ++ peak 10396 HB2 MET 21 - HB3 LYS 90 QE MET 21 - HB2 LYS 90 QE MET 21 - HB3 LYS 90 HB3 PRO 86 - HB2 LYS 90 HD2 LYS 12 - QD1 ILE 15 HD3 LYS 12 - QD1 ILE 15 Upper HG2 MET 21 - H ALA 22 4.77 15 0.07 0.19 *+++++ ++ +++++ ++ peak 6349 Upper HG2 MET 21 - QG2 ILE 93 4.48 9 0.03 0.09 + + ++ +* + + + peak 10012 QG2 ILE 93 - HE2 LYS 94 Upper QE MET 21 - H ALA 22 3.66 16 0.15 0.38 + + ++++ *+++++ ++++ peak 6351 Upper QE MET 21 - H GLU 23 3.28 7 0.04 0.29 ++ + +* + + peak 10653 QE MET 21 - H LYS 94 HB3 LEU 42 - QG1 VAL 54 HB3 LEU 42 - QG1 VAL 78 Upper QE MET 21 - H LYS 24 2.89 11 0.05 0.14 +++ + +++*+ ++ peak 7394 HB2 GLU 23 - H LYS 24 HB VAL 83 - H GLU 88 H GLU 88 - HB3 GLU 88 Upper QE MET 21 - H LYS 90 4.05 18 0.18 0.36 ++ +++++*++++ ++++++ peak 8004 HB2 PRO 86 - H LYS 90 HB3 PRO 86 - H LYS 90 HB3 GLU 88 - H LYS 90 HA MET 1 - HA ILE 52 Upper QE MET 21 - H ARG 91 4.45 8 0.04 0.23 *+ +++ ++ + peak 9055 HB3 PRO 86 - H ARG 91 HB3 GLU 88 - H ARG 91 HA SER 49 - HG12 ILE 52 Upper QE MET 21 - H ARG 91 4.33 6 0.03 0.18 +*+ ++ + peak 10788 HB3 PRO 86 - H ARG 91 HB3 GLU 88 - H ARG 91 HG2 LYS 68 - HB THR 80 Upper H ALA 22 - HA GLU 23 5.28 20 0.08 0.18 +++++++++++++*++++++ peak 10446 Upper QB ALA 22 - HA ASN 26 4.73 7 0.02 0.09 * + ++ ++ + peak 8626 HA ASN 26 - HB2 LEU 27 Upper H GLU 23 - HB2 GLU 23 3.36 20 0.20 0.25 *+++++++++++++++++++ peak 6365 Upper H GLU 23 - HB2 GLU 23 3.43 16 0.04 0.09 ++ *++++ ++++++ +++ peak 1020 HB3 GLU 43 - H PHE 45 Upper HA GLU 23 - H LYS 24 3.48 17 0.05 0.09 +++ ++++*+++ ++++++ peak 6377 Upper HG2 GLU 23 - H LYS 24 4.60 12 0.04 0.11 ++ ++ ++++ + ++* peak 6380 Upper HG2 LYS 24 - H ALA 25 4.25 6 0.02 0.06 * + + ++ + peak 6401 H ALA 25 - HG LEU 27 Upper H ALA 25 - HA ASN 26 4.33 18 0.06 0.11 +++* +++++++++++++ + peak 12294 Upper QB ALA 25 - HD22 ASN 26 5.92 9 0.04 0.11 + + + ++ ++ * + peak 8632 Upper QB ALA 25 - H LEU 27 3.35 12 0.07 0.17 ++ + ++ ++ *+ +++ peak 6441 H LEU 27 - HB3 LEU 27 Upper QB ALA 25 - H LYS 94 4.13 11 0.05 0.14 +*++ ++ ++ ++ + peak 7515 H LYS 94 - HG2 LYS 94 Upper H ASN 26 - HB2 ASN 26 3.59 11 0.06 0.13 +++ ++ + +* + + + peak 6415 Upper H ASN 26 - HB3 ASN 26 3.71 20 0.18 0.22 ++++++++++*+++++++++ peak 6416 Upper HB2 ASN 26 - H LEU 27 4.38 9 0.09 0.27 + + + *+ ++ + + peak 6435 Upper HB3 ASN 26 - H LEU 27 4.28 15 0.07 0.16 +++ +*++ +++ ++ +++ peak 6436 Upper H LEU 27 - H GLU 28 3.58 20 0.76 0.85 +++*++++++++++++++++ peak 6445 Upper HB2 LEU 27 - H GLU 28 4.10 12 0.05 0.09 ++ + ++++ * + +++ peak 1195 Upper QD1 LEU 27 - H GLU 28 4.54 12 0.18 0.34 ++ + ++++ + * +++ peak 1227 Upper HB2 ARG 30 - QG1 VAL 32 4.42 8 0.02 0.08 ++ ++ + +* + peak 8945 QG1 VAL 32 - HG2 LYS 33 Upper HA VAL 32 - H GLU 37 4.93 20 0.14 0.28 ++++++++++*+++++++++ peak 8247 HG12 ILE 7 - H ASP 11 HG12 ILE 7 - H ALA 18 Upper QG2 VAL 32 - HG3 LYS 33 4.03 8 0.07 0.33 +++* + + + + peak 10395 QD1 LEU 70 - HG2 LYS 73 QD2 LEU 70 - HG2 LYS 73 Upper QG2 VAL 32 - HB3 TYR 41 4.34 8 0.03 0.10 ++ + + + *+ + peak 9678 QG2 VAL 32 - HB VAL 58 HA LYS 53 - HB3 ASP 77 Upper HA LYS 33 - HG2 LYS 33 3.60 20 0.09 0.15 ++*+++++++++++++++++ peak 1417 Upper HA LYS 33 - HD2 LYS 33 3.98 9 0.03 0.14 + ++ *+ ++ ++ peak 1420 HA LYS 33 - HD3 LYS 33 Upper HG2 LYS 33 - QG2 THR 34 3.82 11 0.03 0.10 ++ +++* + +++ + peak 8755 HG3 LYS 33 - QG2 THR 34 Upper HG3 LYS 33 - H THR 34 4.32 15 0.04 0.08 + ++++++ + ++*++++ peak 6535 Upper HE2 LYS 33 - QG2 THR 34 5.41 7 0.01 0.08 * ++ ++ ++ peak 8761 HE3 LYS 33 - QG2 THR 34 Upper H THR 34 - HB3 GLU 37 3.78 14 0.07 0.21 ++ + +*+++ ++ ++ ++ peak 10429 QD1 LEU 14 - HB3 GLU 17 QD2 LEU 14 - HB3 GLU 17 HB2 GLN 50 - QD1 ILE 52 Upper QG2 THR 34 - H GLU 37 4.12 15 0.05 0.15 + ++++ ++++* +++ ++ peak 8003 HA MET 1 - HA ASN 51 Upper H GLU 35 - HG2 GLU 35 3.75 8 0.06 0.27 +*+ + ++ + + peak 6553 H GLU 35 - HG3 GLU 35 Upper H GLU 35 - H GLU 37 3.65 8 0.02 0.07 + + + + *+ + + peak 8764 HA VAL 32 - H THR 34 Upper HA GLU 35 - HB2 LYS 66 3.96 7 0.02 0.13 +++ + * + + peak 10977 HA GLU 63 - HB2 LYS 66 H LYS 90 - H ILE 93 Upper HA GLU 35 - HB2 LYS 66 3.91 9 0.03 0.10 ++ + ++ +* + + peak 10490 HA GLU 63 - HB2 LYS 66 H VAL 5 - HB3 GLU 28 Upper HB2 GLU 35 - H ASP 36 3.47 12 0.12 0.32 ++++ + + ++ *+ ++ peak 6558 Upper HB3 GLU 35 - H ASP 36 3.63 13 0.05 0.11 +*++ ++++ ++++ + peak 6559 H ASP 36 - HG3 GLU 37 Upper HB3 GLU 35 - HB2 LEU 70 4.94 10 0.08 0.41 ++ ++ *++ ++ + peak 10277 HB2 GLU 69 - HB2 LEU 70 HB3 GLU 69 - HB2 LEU 70 Upper HG2 GLU 35 - HD2 LYS 39 3.52 7 0.02 0.16 + ++ * ++ + peak 10938 HG3 GLU 35 - HD2 LYS 39 HB2 LYS 40 - HG2 GLU 43 HB3 LYS 40 - HG2 GLU 43 HG2 GLU 35 - HD3 LYS 66 HG3 GLU 35 - HD3 LYS 66 HG3 GLU 35 - HB3 LEU 70 HG2 GLU 35 - HG LEU 70 HG3 GLU 35 - HG LEU 70 HA ASN 60 - HD3 LYS 82 Upper HB2 ASP 36 - HD2 LYS 39 4.42 12 0.07 0.22 ++++* ++ + ++++ peak 10475 HB2 ASP 36 - HD3 LYS 39 HB3 ASP 36 - HD2 LYS 39 HB3 ASP 36 - HD3 LYS 39 HD2 LYS 68 - HG3 GLN 72 HD3 LYS 68 - HG3 GLN 72 QB ALA 25 - HA LEU 27 Upper H GLU 37 - HG2 GLU 37 3.43 12 0.03 0.08 +++++* + ++ ++ + peak 6574 Upper HA GLU 37 - HG2 GLU 37 3.82 9 0.02 0.06 * +++ + +++ + peak 1602 Upper HA GLU 37 - HA LEU 38 3.94 20 0.44 0.59 +++++++++++++++*++++ peak 10543 HA GLU 37 - HA LYS 40 Upper HA GLU 37 - HA LYS 40 3.98 20 0.38 0.56 +++++++++++++++*++++ peak 10552 HA LEU 42 - HA GLU 43 Upper HB2 GLU 37 - QD2 LEU 38 4.14 15 0.05 0.16 +++++ +++++ +* +++ peak 8837 Upper HB3 GLU 37 - H LEU 38 3.20 18 0.12 0.19 ++++*+ ++++++++ ++++ peak 6582 HG3 GLU 37 - H LEU 38 Upper HG2 GLU 37 - H LEU 38 4.60 10 0.03 0.11 ++ ++ ++ + + + * peak 6583 Upper HG3 GLU 37 - QD TYR 41 3.70 12 0.05 0.16 ++++ + * + ++ +++ peak 10343 HB3 LEU 38 - QD TYR 41 QD TYR 41 - HB3 GLU 43 HA LEU 42 - HB2 GLU 44 HA LEU 42 - QE MET 74 Upper H LEU 38 - HA LYS 39 5.24 20 0.19 0.23 +++*++++++++++++++++ peak 10547 Upper HA LEU 38 - HB3 TYR 41 4.03 9 0.04 0.14 + +* +++ + + + peak 10723 HA SER 59 - HA LYS 82 Upper HA LEU 38 - HB3 TYR 41 3.71 6 0.03 0.17 ++* + ++ peak 10703 QG2 ILE 7 - HA VAL 58 QG2 ILE 8 - HA VAL 58 Upper HB2 LEU 38 - H LYS 40 3.90 7 0.02 0.08 ++ * ++++ peak 6634 HG LEU 38 - H LYS 40 HG3 LYS 39 - H LYS 40 H LYS 40 - HD2 LYS 40 H LYS 40 - HD3 LYS 40 Upper QD1 LEU 38 - QD TYR 41 4.52 7 0.06 0.22 + ++ ++ * + peak 9537 QD1 LEU 38 - QE TYR 41 HG LEU 64 - H GLU 69 HG2 LYS 66 - H GLU 69 H GLU 69 - HG2 LYS 73 Upper H LYS 39 - HG3 LYS 39 4.05 6 0.02 0.15 ++ + + +* peak 1713 Upper H LYS 39 - HD2 LYS 39 4.57 6 0.02 0.10 ++ ++ * + peak 1735 H LYS 39 - HD3 LYS 39 Upper H LYS 39 - QE MET 74 4.71 6 0.01 0.09 + * ++++ peak 3373 QE MET 74 - H GLU 75 Upper HB3 LYS 39 - H LYS 40 3.38 10 0.06 0.51 ++++ + ++ * ++ peak 6621 Upper HB3 LYS 39 - H TYR 41 4.40 11 0.03 0.11 ++ +++*+++ ++ peak 8882 H TYR 41 - HG LEU 42 Upper HB3 LYS 39 - H GLU 43 3.51 12 0.03 0.08 ++++ ++ + +*+++ peak 2998 H LYS 68 - HB2 LYS 68 Upper HG2 LYS 39 - H LYS 40 3.67 20 0.16 0.38 ++++*+++++++++++++++ peak 6632 H LYS 40 - HG3 LYS 40 Upper H LYS 40 - HG2 LYS 40 4.27 20 0.18 0.33 ++++++*+++++++++++++ peak 6631 Upper HA LYS 40 - H GLU 44 3.42 18 0.05 0.08 +++ ++++++*++++++ ++ peak 6705 HA GLU 43 - H GLU 44 Upper HB3 LYS 40 - H TYR 41 3.81 13 0.11 0.24 ++++ + ++++ + +* + peak 1805 Upper H TYR 41 - HB3 TYR 41 3.32 15 0.20 0.28 ++++++++++ *++ + + peak 6656 Upper HB3 TYR 41 - H LEU 42 3.70 6 0.03 0.18 +++ *+ + peak 6669 H LEU 42 - HG3 MET 74 Upper H LEU 42 - HG2 GLU 43 4.86 14 0.03 0.06 +++++++ ++ + * +++ peak 10591 Upper H LEU 42 - HG3 GLU 43 4.15 18 0.09 0.22 +++* +++++++++ +++++ peak 3123 HG3 GLU 69 - H LEU 70 Upper HB3 LEU 42 - HG13 ILE 76 4.30 11 0.08 0.23 + + ++ +++ ++ + * peak 10285 HG2 LYS 90 - HG3 ARG 91 Upper HG LEU 42 - H GLU 43 3.26 20 0.21 0.23 ++++++++++++++++++*+ peak 6693 H GLU 43 - HB2 GLU 43 Upper QD1 LEU 42 - H GLU 43 4.47 16 0.05 0.18 +++++++ + ++++* + ++ peak 6690 Upper HB2 GLU 43 - H GLU 44 3.57 9 0.03 0.20 ++ + +++ * + + peak 6706 Upper HB2 GLU 43 - HA GLU 44 3.80 12 0.06 0.25 + + ++++ ++ ++ *+ peak 2000 HA GLU 44 - HB3 LYS 47 Upper HG3 GLU 43 - H GLU 44 3.80 8 0.06 0.32 + ++ + +*++ peak 6714 H GLU 44 - HG3 GLU 44 Upper H GLU 44 - HG2 GLU 44 3.80 8 0.05 0.39 + ++ + ++*+ peak 6713 Upper HA GLU 44 - HG2 GLU 44 3.65 7 0.02 0.09 *+ + + ++ + peak 1995 Upper HA GLU 44 - HB3 LYS 47 3.43 8 0.03 0.18 + +* ++ + ++ peak 8952 HB2 LYS 94 - HB2 SER 97 HA LYS 39 - QD1 LEU 70 HA LYS 39 - QD2 LEU 70 HA LYS 39 - QD1 ILE 76 Upper HG2 GLU 44 - QD PHE 45 5.25 8 0.02 0.09 +++ + + + * + peak 8990 Upper HG3 GLU 44 - HD2 LYS 47 3.84 8 0.04 0.20 ++ + ++ + + * peak 10187 HG3 GLU 44 - HD3 LYS 47 HG2 GLU 48 - HB ILE 52 HD2 LYS 68 - HG3 GLU 69 Upper HA ARG 46 - HD2 ARG 46 4.34 13 0.10 0.31 ++++++ + +*++ ++ peak 2105 Upper HA ARG 46 - HD3 ARG 46 4.49 10 0.07 0.22 + ++ + + + +++ * peak 2114 Upper HB2 ARG 46 - H GLU 48 3.65 7 0.02 0.09 + ++ + ++ * peak 6782 HB2 LYS 47 - H GLU 48 Upper HG2 ARG 46 - H LYS 47 4.23 15 0.12 0.29 +*+++++ ++ ++++ ++ peak 6765 HG3 ARG 46 - H LYS 47 Upper H LYS 47 - HB2 LYS 47 3.49 20 0.10 0.12 +++++++++++++++*++++ peak 2134 Upper H LYS 47 - HA GLU 48 5.10 20 0.14 0.28 +++++++++++++++++*++ peak 12339 Upper HA LYS 47 - HG2 LYS 47 3.26 9 0.04 0.23 + + ++ +++* + peak 2126 HA LYS 73 - HG2 LYS 73 Upper HA LYS 47 - HD2 LYS 47 3.61 7 0.04 0.21 +++ + +* + peak 3234 HA LYS 47 - HD3 LYS 47 HA LYS 73 - HD2 LYS 73 HA LYS 73 - HD3 LYS 73 Upper HB2 LYS 47 - H GLU 48 3.64 14 0.06 0.17 +++++++ + ++++*+ peak 2144 Upper HB3 LYS 47 - H GLU 48 3.63 8 0.09 0.26 ++ + ++*+ + peak 6783 Upper H GLU 48 - HA SER 49 4.72 6 0.04 0.23 + + + *+ + peak 10189 Upper H GLU 48 - QD1 ILE 52 2.75 19 0.14 0.29 ++++++*++++++++++++ peak 7429 H ALA 89 - H ARG 91 Upper HA GLU 48 - H SER 49 3.37 7 0.07 0.20 +++ + ++ * peak 6798 Upper HB2 GLU 48 - H SER 49 4.49 6 0.02 0.14 *+ ++ + + peak 2236 Upper HB2 GLU 48 - H SER 49 4.06 8 0.02 0.07 * + ++ ++ + + peak 6799 HG2 GLU 48 - H SER 49 Upper HB3 GLU 48 - H SER 49 3.81 10 0.03 0.14 + * +++++ ++ + peak 10299 H SER 85 - HB3 GLU 88 Upper HB3 GLU 48 - QG2 ILE 52 4.06 10 0.06 0.19 + +++ +++ +* + peak 9542 HB2 GLN 50 - QG2 ILE 52 QD1 LEU 42 - H LEU 70 H LEU 70 - QG2 VAL 78 Upper H SER 49 - HG13 ILE 52 3.97 14 0.05 0.23 *+ ++++ ++ + ++++ + peak 2826 H LEU 64 - HG LEU 64 Upper HA SER 49 - HB3 GLN 50 5.19 19 0.24 0.39 ++ ++++++++++++++++* peak 9051 Upper HB2 SER 49 - QG2 ILE 52 3.45 8 0.08 0.29 +++ * +++ + peak 8197 QD1 LEU 3 - QG2 VAL 5 QG2 VAL 5 - QD1 LEU 55 Upper H GLN 50 - HA ILE 52 4.25 16 0.19 0.43 +++++++ + *+++++++ peak 10200 H ASN 51 - HA ILE 52 H VAL 58 - HA THR 80 Upper HB3 GLN 50 - H ASN 51 4.14 14 0.20 0.34 ++ +++ + +*++++++ peak 6830 Upper H ASN 51 - HB2 ASN 51 3.77 19 0.20 0.29 +++++++ +++++*++++++ peak 6835 Upper H ASN 51 - HB3 ASN 51 3.44 14 0.05 0.18 ++++++ + +*++++ + peak 6836 Upper H ASN 51 - HG13 ILE 52 5.69 10 0.05 0.21 * +++ + ++ ++ + peak 9106 H ASN 51 - HG2 LYS 53 Upper HB2 ASN 51 - H ILE 52 4.36 16 0.07 0.15 ++++++ +++*++++++ peak 6855 Upper HB3 ASN 51 - HB ILE 52 5.58 6 0.02 0.10 * ++ ++ + peak 10634 Upper H ILE 52 - HG12 ILE 52 3.82 18 0.30 0.56 ++* +++++++++++++++ peak 6862 Upper H ILE 52 - HG13 ILE 52 3.88 14 0.05 0.15 +++ ++++* + +++ ++ peak 6863 H ILE 52 - HG2 LYS 53 Upper H ILE 52 - QD1 ILE 52 4.36 6 0.03 0.14 + + *++ + peak 6864 Upper HB ILE 52 - H LYS 53 4.24 11 0.03 0.11 + +* + +++++ ++ peak 2349 Upper QG2 ILE 52 - HG2 LYS 53 3.96 20 0.13 0.26 ++++++++++++++*+++++ peak 10852 Upper HG12 ILE 52 - QG1 VAL 54 4.03 15 0.05 0.15 ++++++++ + ++ * ++ + peak 10654 QG1 VAL 54 - HB3 LEU 55 HG12 ILE 76 - QG1 VAL 78 Upper HG13 ILE 52 - H VAL 54 3.95 13 0.07 0.21 +* + + ++ +++ ++++ peak 6891 HG2 LYS 53 - H VAL 54 HG3 LYS 53 - H VAL 54 HD2 LYS 53 - H VAL 54 Upper H LYS 53 - HB3 ASP 77 4.55 10 0.03 0.11 ++ + + ++ +++ * peak 9108 H VAL 54 - HB3 ASP 77 HB3 ASP 65 - H ALA 67 HB3 SER 49 - H ASN 51 Upper H LYS 53 - HB3 ASP 77 3.67 12 0.09 0.30 ++ +++ + +*+++ + peak 7099 H VAL 54 - HB3 ASP 77 HB3 ASP 65 - H ALA 67 HA LEU 64 - H LYS 68 Upper HA LYS 53 - HD3 LYS 53 4.47 7 0.02 0.08 +++ ++ * + peak 2389 Upper HA LYS 53 - QG1 VAL 54 4.57 12 0.05 0.18 ++++ ++++ + + *+ peak 9230 HA LYS 53 - QG1 VAL 78 Upper HB2 LYS 53 - H VAL 54 3.48 7 0.02 0.12 + ++ + + *+ peak 6887 Upper HG2 LYS 53 - HD3 LYS 53 2.40 9 0.03 0.13 ++ +*++ + + + peak 2433 HG3 LYS 53 - HD3 LYS 53 Upper H VAL 54 - QG1 VAL 54 3.46 8 0.04 0.24 ++ *+ + + + + peak 6898 H VAL 54 - QG1 VAL 78 Upper HA LEU 55 - HA LEU 57 3.15 20 0.20 0.31 ++++*+++++++++++++++ peak 10657 HA LEU 57 - HA LYS 82 HA LEU 42 - QG1 VAL 54 HA LEU 42 - QG1 VAL 78 Upper HB3 LEU 55 - H ILE 56 4.27 8 0.02 0.10 + + ++ + + *+ peak 6917 H ILE 56 - HB3 ARG 81 Upper HB3 LEU 55 - HD2 ARG 79 5.69 6 0.02 0.14 ++ +* + + peak 10911 HB3 LEU 55 - HD3 ARG 79 HG LEU 55 - HD2 ARG 79 HG LEU 55 - HD3 ARG 79 HD2 ARG 79 - QG2 THR 80 HD3 ARG 79 - QG2 THR 80 Upper HG LEU 55 - H ARG 81 3.57 15 0.09 0.19 +++ ++++*++++ +++ peak 7315 H ARG 81 - HB2 ARG 81 Upper QD1 LEU 55 - QD1 LEU 57 3.08 8 0.03 0.12 + * ++++++ peak 6396 QD1 LEU 57 - HG2 ARG 81 HA GLU 23 - H ALA 25 Upper QD1 LEU 55 - QG2 THR 80 4.19 20 0.16 0.30 +++++++*++++++++++++ peak 10917 QG2 THR 80 - HG2 ARG 81 Upper QD1 LEU 55 - H LYS 82 4.74 14 0.07 0.16 ++++ ++ + ++ + +++* peak 7327 HG2 ARG 81 - H LYS 82 Upper QD1 LEU 55 - H PHE 96 4.10 11 0.08 0.32 ++ +++*++ ++ + peak 12321 QD1 LEU 55 - H SER 97 HG3 LYS 68 - QG2 THR 80 Upper QD2 LEU 55 - H ILE 56 4.87 9 0.04 0.13 + + + ++ + + +* peak 6920 Upper QD2 LEU 55 - H LYS 94 3.46 12 0.09 0.29 ++++ +++++* ++ peak 2856 HA ASP 65 - HB2 LYS 68 HA ASP 65 - HB3 LYS 68 Upper H ILE 56 - HB THR 80 4.76 14 0.07 0.33 ++*+ ++++++++ ++ peak 8011 HB2 MET 1 - QD2 LEU 3 Upper HB ILE 56 - H LEU 57 4.06 11 0.06 0.20 + *++++ + +++ + peak 6931 Upper HB ILE 56 - HB THR 80 4.29 10 0.03 0.09 *+ + +++ ++++ peak 9719 HB THR 80 - HD2 ARG 81 Upper HG12 ILE 56 - H LEU 57 4.93 11 0.12 0.34 + + +++++* + + + peak 2584 Upper HG12 ILE 56 - H THR 80 3.80 11 0.05 0.20 * ++++ ++ ++ + + peak 7302 HG2 ARG 79 - H THR 80 HG3 ARG 79 - H THR 80 Upper H LEU 57 - QD1 LEU 57 4.32 7 0.04 0.17 + * + ++++ peak 2641 Upper HB2 LEU 57 - H ARG 81 3.46 8 0.03 0.11 *+ + ++++ + peak 12013 QD2 LEU 14 - QB ALA 18 QD2 LEU 14 - HB2 LEU 57 Upper HB3 LEU 57 - H VAL 58 4.42 9 0.03 0.07 ++ + ++ +++* peak 6947 Upper HA VAL 58 - H ASN 60 3.31 13 0.08 0.24 ++++ ++++*+ ++ + peak 2856 HA ASP 65 - HB2 LYS 68 HA ASP 65 - HB3 LYS 68 Upper QG1 VAL 58 - HA ASP 61 3.87 9 0.04 0.15 ++ + * +++++ peak 6107 QG2 VAL 58 - HA ASP 61 H SER 9 - QD2 LEU 14 H SER 9 - QG1 VAL 58 Upper QG1 VAL 58 - HG2 LYS 82 3.89 18 0.13 0.31 +++*+++ +++ ++++++++ peak 10002 QD1 LEU 64 - HG2 LYS 82 HG LEU 55 - HZ3 TRP 92 QG1 VAL 83 - HZ3 TRP 92 QG2 VAL 83 - HZ3 TRP 92 Upper QG2 VAL 58 - H LYS 82 3.40 7 0.04 0.22 + + * + + ++ peak 12039 QD1 LEU 2 - HG13 ILE 52 Upper H SER 59 - HA LYS 82 3.53 20 0.24 0.34 ++++++++++++++++*+++ peak 7453 H LYS 90 - H TRP 92 Upper H ASN 60 - HA LYS 82 3.67 6 0.02 0.10 ++ ++ + * peak 8356 HA ASN 10 - QD1 ILE 15 Upper H GLU 62 - HG2 GLU 62 3.45 17 0.10 0.24 +++++++ ++ +++++++* peak 7009 H GLU 62 - HG3 GLU 62 H GLU 62 - HG2 GLU 63 Upper H GLU 62 - HA GLU 63 5.13 19 0.07 0.18 +++++ *+++++++++++++ peak 10741 Upper HB3 GLU 62 - H GLU 63 3.70 6 0.02 0.12 ++ ++ * + peak 7016 H GLU 63 - HB2 LEU 64 Upper H GLU 63 - HB2 GLU 63 3.51 20 0.08 0.09 +++++*++++++++++++++ peak 2772 Upper HB3 GLU 63 - HB3 LEU 64 4.60 13 0.04 0.13 + + + ++ + ++*++++ peak 10747 Upper HB3 GLU 63 - H ASP 65 4.74 19 0.13 0.33 ++++ +++++++++*+++++ peak 10766 H ASP 65 - HB2 LYS 66 Upper H LEU 64 - HB3 ASP 65 4.19 8 0.02 0.10 ++ + + *+ + + peak 3471 HB3 ASP 77 - H VAL 78 Upper H LEU 64 - H LYS 66 3.54 9 0.09 0.39 + + ++ *++++ peak 10854 QD1 LEU 70 - HD2 LYS 73 QD2 LEU 70 - HD2 LYS 73 QD2 LEU 70 - HD3 LYS 73 Upper HA LEU 64 - QD2 LEU 64 3.97 18 0.05 0.09 ++++++++++++*+ ++ ++ peak 2805 Upper QD1 LEU 64 - HA THR 80 3.65 7 0.03 0.11 + ++ * + ++ peak 12012 QD1 LEU 14 - QB ALA 18 QD1 LEU 14 - HB2 LEU 57 QD1 LEU 14 - QG2 THR 84 Upper QD2 LEU 64 - H ASP 65 3.84 12 0.03 0.08 +++*++++ + + ++ peak 7052 Upper QD2 LEU 64 - HA ASP 65 4.23 19 0.10 0.17 ++++ ++++++++++++*++ peak 9503 Upper H ASP 65 - HB3 LYS 66 4.37 16 0.11 0.27 ++++ *+++++ ++++++ peak 9492 H ASP 65 - HB3 LYS 68 Upper H ASP 65 - H ALA 67 3.75 15 0.06 0.15 +++ +++ + + +*+++++ peak 6107 H SER 9 - QD2 LEU 14 H SER 9 - QG1 VAL 58 Upper H ASP 65 - HB2 LYS 68 3.81 12 0.05 0.16 ++++ +* + + +++ + peak 3008 HB2 LYS 68 - H GLU 69 Upper HA ASP 65 - H LYS 68 3.16 11 0.06 0.20 +++ * + ++++++ peak 9143 QD TYR 4 - QG2 ILE 52 QE TYR 4 - QG2 ILE 52 Upper HB2 ASP 65 - H LYS 66 3.37 9 0.02 0.05 + ++ + ++ *+ + peak 7066 Upper H LYS 66 - HB2 LYS 66 3.15 20 0.41 0.46 ++++*+++++++++++++++ peak 7069 Upper H LYS 66 - HD2 LYS 66 4.82 9 0.03 0.08 + + * +++ +++ peak 7073 Upper H LYS 66 - HD3 LYS 66 3.88 9 0.02 0.12 * ++ +++ +++ peak 7074 Upper H LYS 66 - QB ALA 67 4.04 20 0.17 0.33 +*++++++++++++++++++ peak 9505 Upper HB2 LYS 66 - H ALA 67 3.65 14 0.05 0.15 +++++ +*+ ++ ++++ peak 7086 Upper HB3 LYS 66 - HE2 LYS 66 4.05 11 0.10 0.20 + ++ * + +++ +++ peak 2906 HB3 LYS 66 - HE3 LYS 66 Upper HD2 LYS 66 - H ALA 67 5.83 16 0.08 0.34 ++++ + ++*+++ +++++ peak 7090 Upper HD3 LYS 66 - H ALA 67 4.56 14 0.08 0.23 ++++ ++++*+ ++++ peak 7091 H ALA 67 - HG LEU 70 Upper HE2 LYS 66 - H ALA 67 5.95 14 0.09 0.18 ++++ *+ +++ + ++++ peak 7093 HE3 LYS 66 - H ALA 67 Upper H ALA 67 - QG2 THR 80 3.31 7 0.03 0.23 + + + + * + + peak 10433 HB3 GLU 17 - HG3 LYS 20 HB3 GLU 17 - HD2 LYS 20 HB3 GLU 17 - HD3 LYS 20 HB3 GLU 44 - HD3 LYS 47 HB2 GLU 35 - HD3 LYS 66 HB3 GLU 17 - HD3 LYS 90 Upper HA ALA 67 - H LYS 68 3.39 20 0.12 0.14 ++++++++++++*+++++++ peak 7104 Upper HA ALA 67 - HA LEU 70 4.26 20 0.31 0.40 ++*+++++++++++++++++ peak 10831 HA LEU 70 - HA ALA 71 Upper QB ALA 67 - HA LYS 68 3.29 11 0.03 0.08 ++++ * +++ ++ + peak 2991 HA LYS 68 - HG3 LYS 68 Upper H LYS 68 - HA GLU 69 4.72 20 0.42 0.50 *+++++++++++++++++++ peak 10789 Upper HA LYS 68 - HG2 LYS 68 3.49 13 0.06 0.19 ++++ +++++* ++ + peak 2993 HA LYS 68 - HD2 LYS 68 HA LYS 68 - HD3 LYS 68 Upper HA LYS 68 - HD2 LYS 68 4.24 12 0.07 0.23 + ++ ++++++ ++ * peak 3055 HA LYS 68 - HD3 LYS 68 Upper HB2 LYS 68 - H GLU 69 3.21 13 0.15 0.33 ++++ +++++* ++ + peak 7124 HB3 LYS 68 - H GLU 69 Upper HB2 LYS 68 - HA GLU 69 4.42 8 0.03 0.11 ++++ * + + + peak 10793 HB3 LYS 68 - HA GLU 69 Upper HB2 LYS 68 - QG2 THR 80 3.24 7 0.06 0.27 ++ + ++ + * peak 7453 HB3 LYS 68 - QG2 THR 80 H LYS 90 - H TRP 92 Upper HB3 LYS 68 - HG3 GLN 72 4.20 10 0.05 0.14 ++ ++++ ++ + * peak 8425 HB3 LYS 39 - HG2 MET 74 QD1 LEU 14 - HA THR 84 Upper HG2 LYS 68 - H GLU 69 3.87 7 0.07 0.33 +* + ++ + + peak 7129 HD2 LYS 68 - H GLU 69 HD3 LYS 68 - H GLU 69 Upper HG2 LYS 68 - HA GLU 69 4.46 7 0.09 0.35 ++ * ++ + + peak 10794 HD2 LYS 68 - HA GLU 69 HD3 LYS 68 - HA GLU 69 HA GLU 69 - HG LEU 70 Upper HG2 LYS 68 - H GLN 72 4.67 11 0.08 0.35 *+++ +++ ++ ++ peak 9556 H GLN 72 - HG3 LYS 73 H GLN 72 - HD2 LYS 73 Upper HG2 LYS 68 - H THR 80 3.76 7 0.05 0.48 + +++*+ + peak 7300 HD3 LYS 68 - H THR 80 HB3 ARG 79 - H THR 80 Upper HG2 LYS 68 - QG2 THR 80 3.19 12 0.06 0.17 ++++ *+++ + ++ + peak 8197 HD3 LYS 68 - QG2 THR 80 QD1 LEU 3 - QG2 VAL 5 QG2 VAL 5 - QD1 LEU 55 Upper H GLU 69 - QD1 LEU 70 4.69 15 0.09 0.26 +*++++++ ++++ + ++ peak 9535 H GLU 69 - QD2 LEU 70 Upper HA GLU 69 - HG2 GLU 69 3.37 12 0.15 0.35 *+++ ++ + ++ ++ + peak 3111 Upper HG2 GLU 69 - H LEU 70 3.88 20 0.35 0.54 ++++++++++++++++*+++ peak 3116 Upper H LEU 70 - HB2 LEU 70 3.50 9 0.03 0.09 *+++ ++ + + + peak 3133 Upper H LEU 70 - HB3 LEU 70 3.31 7 0.09 0.28 *+ + + ++ + peak 3142 Upper HA LEU 70 - HE2 LYS 73 4.27 9 0.03 0.11 + * +++ ++ ++ peak 10464 HA LEU 70 - HE3 LYS 73 HG2 ARG 19 - HG3 GLU 23 HG3 GLU 23 - HB3 LEU 29 Upper HB2 LEU 70 - H ALA 71 2.94 11 0.06 0.23 *+++ + +++ + ++ peak 7159 Upper HB2 LEU 70 - QE MET 74 4.42 12 0.05 0.17 * + +++ ++ ++++ + peak 10282 HA LEU 70 - QE MET 74 Upper HA ALA 71 - H LYS 73 3.98 10 0.05 0.21 + ++* ++ +++ + peak 8044 H LEU 2 - HA ILE 52 Upper QB ALA 71 - HB2 GLN 72 4.88 20 0.38 0.58 ++++++++*+++++++++++ peak 10846 Upper H GLN 72 - HB2 GLN 72 3.09 20 0.43 0.52 ++++++*+++++++++++++ peak 7172 Upper H GLN 72 - HG3 GLN 72 3.57 6 0.05 0.44 + + + + + * peak 7175 H GLN 72 - HG2 MET 74 Upper H GLN 72 - HB2 LYS 73 4.21 20 0.29 0.61 +++++++++++++++++++* peak 9555 Upper HB2 GLN 72 - H LYS 73 3.52 15 0.09 0.24 +++++*+ ++++ ++ ++ peak 7198 Upper HB2 GLN 72 - HG3 LYS 73 5.19 7 0.06 0.32 + + ++ + + * peak 10845 Upper HB3 GLN 72 - HB2 LYS 73 4.46 19 0.20 0.35 ++++*++++++++++++++ peak 10839 HB3 GLN 72 - HB3 LYS 73 Upper HG2 GLN 72 - H LYS 73 4.62 16 0.09 0.33 ++++ + +* ++++++++ + peak 7200 Upper H LYS 73 - HD2 LYS 73 3.98 13 0.09 0.35 ++++++++ +++*+ peak 7210 H LYS 73 - HD3 LYS 73 Upper HA LYS 73 - HA MET 74 4.46 20 0.20 0.26 ++++++++++++++*+++++ peak 10859 Upper HG2 LYS 73 - H MET 74 5.09 11 0.04 0.14 +++ + + ++* ++ + peak 7219 Upper H MET 74 - QE MET 74 4.59 16 0.13 0.29 +++++ ++ ++ *++++++ peak 3366 Upper HA MET 74 - QE MET 74 4.30 13 0.07 0.19 *++ ++ ++++ ++ ++ peak 3367 Upper H ILE 76 - QG2 ILE 76 3.64 20 0.21 0.32 +++++++++++++++++++* peak 7255 Upper HA ILE 76 - HB3 ASP 77 4.49 20 0.12 0.19 ++++++*+++++++++++++ peak 10770 Upper HA ASP 77 - HB VAL 78 5.02 16 0.27 0.69 ++ ++++ +*++++ ++ ++ peak 9682 Upper HA ASP 77 - QG2 VAL 78 4.84 13 0.23 0.57 +* ++ + + ++++ + ++ peak 8181 Upper HB2 ASP 77 - H VAL 78 4.44 6 0.02 0.05 *+ + + + + peak 7275 Upper HB3 ASP 77 - H VAL 78 4.11 20 0.26 0.37 +++++++++++*++++++++ peak 7276 Upper H VAL 78 - HB VAL 78 3.45 15 0.29 0.51 ++ ++ + ++++++ +* ++ peak 7278 Upper H ARG 79 - H THR 80 4.09 17 0.24 0.51 +++++ ++* +++++++ ++ peak 7297 Upper HA ARG 79 - HB THR 80 4.87 14 0.08 0.21 ++ + ++ +++*+++++ peak 11121 HB THR 80 - HA LYS 82 Upper HA ARG 79 - QG2 THR 80 4.43 17 0.08 0.20 +++++*+++++++++++ peak 9711 QG2 THR 80 - HA LYS 82 Upper HB2 ARG 79 - H THR 80 3.93 15 0.11 0.64 + +++* + ++ +++ ++++ peak 7299 Upper HD2 ARG 79 - H THR 80 4.82 7 0.05 0.28 +++ + *+ + peak 7304 HD3 ARG 79 - H THR 80 Upper H THR 80 - QG2 THR 80 3.70 16 0.13 0.28 +++++++++++++ +* + peak 7307 Upper HB THR 80 - H ARG 81 3.94 6 0.02 0.12 +++ *+ + peak 3568 HB THR 80 - H LYS 82 Upper HB THR 80 - H ARG 81 3.95 17 0.08 0.20 ++++++*++++ + +++++ peak 7312 Upper H ARG 81 - QG2 VAL 83 5.36 7 0.02 0.09 *+ + ++ + + peak 9787 H LYS 82 - QG2 VAL 83 Upper HB3 ARG 81 - H LYS 82 3.78 16 0.13 0.28 +++ ++++ + +++*++++ peak 7334 H LYS 82 - HG2 LYS 82 Upper H LYS 82 - HG3 LYS 82 4.29 19 0.15 0.29 +++++++ +++*++++++++ peak 7335 Upper H LYS 82 - H VAL 83 4.49 15 0.05 0.09 +++ ++ *+ ++++++++ peak 7340 Upper HD3 LYS 82 - H VAL 83 5.33 6 0.01 0.06 + +* + + + peak 7349 Upper HA VAL 83 - HB3 GLU 88 3.66 7 0.02 0.18 + ++ * ++ + peak 10532 HG2 GLU 35 - HB2 LEU 38 HG3 GLU 35 - HB2 LEU 38 HG2 GLU 35 - HG LEU 38 HG3 GLU 35 - HG LEU 38 HG3 GLU 35 - HG3 LYS 39 HG3 LYS 39 - HG2 GLU 43 HD2 LYS 40 - HG2 GLU 43 Upper HB VAL 83 - HZ3 TRP 92 5.04 11 0.03 0.12 ++ ++ + ++++ *+ peak 11072 HB3 GLU 88 - HZ3 TRP 92 HG2 GLU 88 - HZ3 TRP 92 HG2 GLU 43 - HD3 ARG 46 Upper QG1 VAL 83 - HA THR 84 5.54 13 0.04 0.11 ++ + * + + +++++++ peak 9800 Upper QG1 VAL 83 - HB2 TRP 92 3.50 14 0.06 0.20 *++++++++ + ++ ++ peak 10653 HB3 LEU 42 - QG1 VAL 54 HB3 LEU 42 - QG1 VAL 78 Upper HB THR 84 - H SER 85 4.21 14 0.05 0.16 ++++++ * +++++ ++ peak 3769 Upper HB2 SER 85 - HB3 GLU 88 4.10 14 0.07 0.18 + *+++++++++ + + + peak 10306 HB3 GLU 88 - HA ALA 89 Upper H ASP 87 - HG3 ARG 91 4.62 10 0.06 0.20 * + +++++ +++ peak 4061 HG3 ARG 91 - H TRP 92 Upper HA ASP 87 - HB2 LYS 90 3.47 12 0.06 0.19 +*+++ ++ +++ + + peak 9792 HA ASP 87 - HB3 LYS 90 H VAL 58 - QG1 VAL 83 Upper HA ASP 87 - HB2 LYS 90 3.39 19 0.19 0.45 +++++++++++++++++* + peak 9815 HA ASP 87 - HB3 LYS 90 HB3 LEU 14 - QG2 VAL 83 QG2 VAL 83 - HG3 GLU 88 Upper HA ASP 87 - HG2 LYS 90 4.05 6 0.03 0.19 ++ + + +* peak 8540 QE MET 21 - HA LYS 24 Upper HB2 ASP 87 - H ALA 89 4.09 12 0.05 0.19 ++++ + ++ +* + ++ peak 9974 HB3 ASP 87 - H ALA 89 H ALA 89 - HD2 ARG 91 HB2 GLU 88 - HE1 TRP 92 Upper HB2 ASP 87 - H ALA 89 4.34 10 0.06 0.24 ++ ++ ++ ++ +* peak 10819 HB3 ASP 87 - H ALA 89 H ALA 89 - HD2 ARG 91 HG LEU 38 - H LEU 70 H LEU 70 - HG2 LYS 73 Upper HA GLU 88 - HA ARG 91 4.49 6 0.01 0.05 ++ + + *+ peak 9956 HA LYS 90 - HA ARG 91 Upper HG3 GLU 88 - H ALA 89 4.46 11 0.04 0.26 + ++ +++ *+ ++ + peak 7405 Upper HG3 GLU 88 - HE1 TRP 92 3.24 6 0.02 0.14 + + + + * + peak 8794 HB THR 34 - H ASP 36 Upper QB ALA 89 - H ARG 91 4.04 14 0.04 0.12 + ++ *++++ + +++++ peak 8689 HA ILE 15 - QD1 LEU 29 Upper H LYS 90 - HG3 LYS 90 3.50 8 0.07 0.29 ++ + + + ++* peak 7420 Upper H LYS 90 - HD2 LYS 90 4.09 10 0.13 0.30 +*+++ + ++ + + peak 7421 Upper HA LYS 90 - HG3 LYS 90 3.86 10 0.15 0.31 +++++ * ++ + + peak 3916 HA LYS 90 - HD3 LYS 94 Upper HA LYS 90 - HD2 LYS 90 4.04 14 0.12 0.78 + + +++ + + +++++* + peak 3917 Upper HA LYS 90 - HD3 LYS 90 4.29 18 0.23 0.38 +++++++++ +++++++* + peak 3918 Upper HA LYS 90 - H TRP 92 3.97 9 0.02 0.10 ++* + + + +++ peak 8209 QD TYR 4 - QD2 LEU 6 Upper HB2 LYS 90 - H ARG 91 3.22 11 0.10 0.24 +++++ * ++ + + + peak 7433 HB3 LYS 90 - H ARG 91 Upper HG2 LYS 90 - H ARG 91 4.28 7 0.03 0.19 *+ + + + ++ peak 7435 Upper HD2 LYS 90 - H ARG 91 3.83 7 0.10 0.72 + +*+ + ++ peak 7437 Upper HB2 ARG 91 - H TRP 92 3.42 10 0.07 0.23 ++ ++++++ *+ peak 7457 HG3 ARG 91 - H TRP 92 Upper HB2 ARG 91 - H TRP 92 4.09 6 0.03 0.15 ++ * +++ peak 4033 Upper HB3 ARG 91 - H TRP 92 3.69 6 0.05 0.29 *+ ++ + + peak 7458 Upper HG2 ARG 91 - H TRP 92 4.71 12 0.07 0.24 ++++ +++*+ +++ peak 7459 Upper H ILE 93 - H SER 97 3.96 10 0.03 0.11 + + + +++ + ++* peak 10240 H GLU 95 - H SER 97 HA GLU 63 - HA LYS 66 Upper H LYS 94 - HB2 LYS 94 3.11 9 0.12 0.40 *+ + + ++ + ++ peak 7513 Upper H LYS 94 - HG3 LYS 94 4.20 10 0.06 0.20 +++ +++++ + * peak 7516 Upper H LYS 94 - HG3 GLU 95 5.73 6 0.01 0.06 + ++ *+ + peak 10035 Upper H LYS 94 - H PHE 96 2.90 8 0.07 0.20 + + * + + + + + peak 7548 H LEU 103 - H GLU 104 Upper HA LYS 94 - HA GLU 95 3.80 20 0.89 0.93 ++++*+++++++++++++++ peak 11014 Upper HA LYS 94 - HB2 SER 97 3.53 11 0.03 0.09 ++++ ++ ++ *+ + peak 9415 HA LYS 94 - HB3 SER 97 H ASN 60 - HB3 LEU 64 Upper HB2 LYS 94 - H GLU 95 3.76 16 0.19 0.38 ++++*+++++++ ++++ peak 7530 Upper HB3 LYS 94 - H GLU 95 3.40 8 0.08 0.46 ++*+ + + + + peak 7531 Upper HG3 LYS 94 - H GLU 95 4.60 6 0.03 0.12 ++ + + * + peak 7533 Upper HD2 LYS 94 - H GLU 95 4.72 7 0.02 0.10 +++ + * + + peak 7535 HD3 LYS 94 - H GLU 95 Upper H GLU 95 - HB2 GLU 95 3.22 9 0.10 0.27 * + ++ +++ + + peak 7539 Upper H GLU 95 - HB3 GLU 95 3.20 11 0.16 0.40 + ++ ++ +++ *+ + peak 7540 Upper H GLU 95 - HG2 GLU 95 3.82 10 0.04 0.13 + + +* +++ +++ peak 7541 Upper HA GLU 95 - HA GLU 98 4.39 7 0.03 0.13 * + ++ ++ + peak 11023 HB3 SER 97 - HA GLU 98 Upper HB2 GLU 95 - HG2 GLU 95 2.40 9 0.10 0.24 + + ++ +++ + * peak 4302 Upper HB2 GLU 95 - HG3 GLU 95 2.95 6 0.01 0.06 + + ++ +* peak 4309 Upper HG2 GLU 95 - H PHE 96 4.90 16 0.10 0.18 + ++++++++++++ ++ * peak 7554 Upper H PHE 96 - QD PHE 96 4.11 10 0.03 0.08 *++ + + + + + ++ peak 7559 Upper HA PHE 96 - QE PHE 96 4.33 20 0.10 0.18 +++++++++++++++++++* peak 11016 Upper QD PHE 96 - HB3 SER 97 6.00 6 0.01 0.05 + + + + + * peak 10083 Upper H LEU 103 - HB2 LEU 103 2.99 7 0.01 0.09 + + + + *+ + peak 7651 H LEU 103 - HG LEU 103 Upper H LEU 103 - HB3 LEU 103 3.69 9 0.02 0.08 + + + + + + +*+ peak 7650 Upper HA LEU 103 - H GLU 104 3.09 6 0.04 0.31 + + ++ + * peak 7657 Upper HB2 LEU 103 - H GLU 104 3.86 17 0.13 0.28 + +++ ++++++++*+ +++ peak 7660 HG LEU 103 - H GLU 104 Upper HB3 LEU 103 - H GLU 104 3.97 14 0.11 0.38 + * ++ ++++++ ++ + + peak 7659 Upper QD1 LEU 103 - H GLU 104 4.24 9 0.04 0.17 *+ ++++ + + + peak 7661 QD2 LEU 103 - H GLU 104 VdW N LEU 2 - CD1 LEU 2 3.05 10 0.11 0.24 + ++ * +++ + ++ VdW CG LYS 40 - C LYS 40 2.90 9 0.13 0.22 +*++ +++ + + VdW CG GLU 44 - C GLU 44 2.90 6 0.10 0.23 + ++ *+ + VdW CG2 ILE 52 - C ILE 52 2.90 15 0.24 0.33 ++ +++* +++++ ++ ++ VdW N VAL 78 - CG1 VAL 78 2.85 10 0.15 0.24 + + + ++++ + +* VdW CG2 VAL 78 - C VAL 78 2.90 13 0.21 0.33 ++ ++ + + ++++ + +* 396 violated distance restraints. 6 violated van der Waals restraints. 0 violated angle restraints. RMSDs for residues 2..98: Average backbone RMSD to mean : 0.44 +/- 0.06 A (0.33..0.55 A; 20 structures) Average heavy atom RMSD to mean : 0.95 +/- 0.06 A (0.84..1.12 A; 20 structures)