Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 14.32 107 30.8 1.16 8 14.9 0.34 14 196.4 21.02 2 14.35 115 32.0 0.81 10 16.1 0.37 11 175.7 14.84 3 14.51 118 31.7 0.91 13 15.6 0.38 11 174.6 16.75 4 14.72 110 31.3 0.89 11 16.0 0.38 11 179.5 13.77 5 14.89 119 34.2 0.79 9 14.8 0.29 17 204.7 15.61 6 14.89 112 32.0 0.88 8 16.0 0.37 8 177.1 17.01 7 14.93 126 34.1 0.78 10 16.6 0.40 12 203.8 13.74 8 15.33 120 35.0 0.71 9 16.1 0.35 11 181.3 17.56 9 15.40 110 33.6 1.01 10 14.9 0.30 7 154.0 16.49 10 15.50 112 32.8 0.76 14 16.9 0.47 8 159.9 18.67 11 15.66 104 29.5 0.85 18 16.5 0.51 15 203.5 15.45 12 15.90 123 35.0 0.78 8 16.7 0.38 19 221.8 13.96 13 15.94 124 34.4 0.67 10 17.2 0.36 17 220.6 15.02 14 15.99 119 35.3 0.71 11 16.6 0.34 13 195.8 15.06 15 16.02 119 34.3 0.87 11 16.1 0.29 14 205.1 12.10 16 16.16 127 35.4 0.73 13 17.7 0.29 17 191.6 17.51 17 16.19 119 33.3 0.68 12 19.2 0.39 11 176.7 13.76 18 16.22 118 31.2 0.84 15 17.8 0.46 16 222.2 15.88 19 16.34 121 35.2 0.78 11 16.1 0.38 14 201.1 16.16 20 16.37 120 34.1 0.83 13 17.4 0.43 12 193.4 14.72 Ave 15.48 117 33.3 0.82 11 16.5 0.37 13 191.9 15.75 +/- 0.68 6 1.7 0.11 3 1.0 0.06 3 18.9 1.97 Min 14.32 104 29.5 0.67 8 14.8 0.29 7 154.0 12.10 Max 16.37 127 35.4 1.16 18 19.2 0.51 19 222.2 21.02 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN THR 79 - QG2 THR 79 3.51 20 0.32 0.41 ++++*+++++++++++++++ # peak 3 # SUP 4.56 Upper QD1 LEU 74 - QD TYR 83 3.71 12 0.11 0.22 +++ ++ +*+ +++ + # peak 10 # SUP 0.75 Upper QG2 THR 39 - HB THR 79 3.68 17 0.18 0.45 +++++++++* ++ +++++ # peak 19 # SUP 1.86 Upper HB3 LYS+ 72 - QD1 LEU 74 3.70 18 0.16 0.26 ++++++ ++++*+++++++ # peak 47 # SUP 0.71 Upper QB ALA 70 - QD1 LEU 74 3.63 10 0.09 0.21 + +++* ++ ++ + # peak 57 # SUP 1.78 HB3 LEU 67 - QD1 LEU 74 # SUP 3.13 HB2 LYS+ 72 - QD1 LEU 74 # SUP 1.43 Upper QG2 VAL 73 - HN LEU 74 3.21 20 0.40 0.54 +++++++++++++++++++* # peak 96 # SUP 4.58 Upper QG2 VAL 62 - HN LYS+ 63 3.34 20 0.41 0.67 ++++++++++++++*+++++ # peak 100 # SUP 4.76 Upper HN VAL 47 - QG1 VAL 47 3.39 6 0.07 0.23 +++* + + # peak 102 # SUP 5.50 QG1 VAL 47 - HZ2 TRP 51 # SUP 1.22 Upper HA LYS+ 72 - QG2 VAL 73 3.65 20 0.31 0.42 +++++++++++++++++++* # peak 106 # SUP 2.85 Upper QG1 VAL 94 - HN THR 95 3.63 11 0.15 0.46 + ++++ + ++ + +* # peak 284 # SUP 5.23 Upper HA VAL 13 - HN ASN 15 3.43 19 0.31 0.59 ++ ++++++++++++++++* # peak 366 # SUP 2.05 Upper QG2 VAL 13 - HN ASN 15 3.29 11 0.13 0.37 *+++ ++ + ++++ # peak 520 # SUP 2.45 Upper HA LYS+ 32 - QB ALA 33 3.63 20 0.14 0.18 +++++++++++++++*++++ # peak 565 # SUP 2.60 Upper HB3 GLU- 18 - QB ALA 33 3.58 20 0.32 0.54 +++++++++*++++++++++ # peak 572 # SUP 1.50 HB2 LEU 17 - QB ALA 33 # SUP 1.43 Upper QB ALA 42 - QG2 VAL 80 3.65 17 0.27 0.54 +++++ +*+++++++++ + # peak 712 # SUP 0.66 QG2 VAL 40 - QB ALA 42 # SUP 2.39 Upper HN ALA 103 - QB ALA 103 2.70 17 0.26 0.32 +++ + ++++++++ *++++ # peak 716 # SUP 3.13 Upper QB ALA 103 - HD3 PRO 104 3.37 17 0.32 0.40 +++ + ++++++++ +++*+ # peak 723 # SUP 3.39 Upper QB ALA 103 - HD2 PRO 104 3.09 17 0.19 0.27 +++ + ++++++++ +++*+ # peak 725 # SUP 2.93 Upper QG2 VAL 87 - HA SER 88 3.54 14 0.16 0.40 *++++ ++ +++++++ # peak 824 # SUP 2.70 Upper HB2 LEU 17 - QG2 ILE 29 3.43 7 0.14 0.64 + + +*+ + + # peak 905 # SUP 0.75 Upper HN ILE 48 - QG2 ILE 48 3.48 10 0.10 0.17 ++ ++ *+++ ++ # peak 951 # SUP 7.31 HN VAL 47 - QG2 ILE 48 # SUP 4.85 Upper HA GLU- 56 - HN ASN 57 2.85 13 0.16 0.43 ++++ +++ ++ *+ + + # peak 975 # SUP 4.23 Upper QD1 ILE 29 - HB3 TRP 51 3.34 10 0.10 0.23 +++ + + + +++* # peak 989 # SUP 4.81 QD1 ILE 29 - HA VAL 47 # SUP 0.02 Upper HA GLU- 12 - HN ASN 15 2.65 16 0.13 0.18 ++ + + +++++*++++++ # peak 1007 # SUP 1.41 HA LYS+ 108 - HN LYS+ 110 # SUP 2.09 HA ASN 119 - HN CYS 121 # SUP 0.24 Upper HN ILE 68 - QD1 ILE 68 3.66 16 0.38 0.62 +++++* +++++++++ + # peak 1107 # SUP 6.53 Upper HA ILE 68 - QD1 ILE 68 3.51 16 0.23 0.36 ++*+++ +++++++++ + # peak 1110 # SUP 5.02 QD1 ILE 68 - HA SER 69 # SUP 2.69 Upper QD1 ILE 68 - HA VAL 73 3.68 13 0.13 0.28 ++++ +++ + +*++ + # peak 1112 # SUP 2.68 Upper QG2 ILE 19 - QD1 ILE 19 2.81 6 0.07 0.20 + ++*+ + # peak 1125 # SUP 6.37 Upper HA LEU 90 - HN GLY 92 3.13 18 0.22 0.38 ++ *+++++++++++++++ # peak 1127 # SUP 1.00 Upper HZ3 TRP 51 - QD1 ILE 101 3.74 11 0.12 0.44 + +++ + ++*+++ # peak 1261 # SUP 0.75 Upper HB2 LEU 17 - HN ILE 19 3.78 9 0.14 0.56 + ++ * +++++ # peak 1374 # SUP 4.23 Upper HB ILE 19 - QE PHE 34 3.30 10 0.10 0.20 + + *+ + ++++ + # peak 1514 # SUP 3.20 HB ILE 19 - HZ PHE 34 # SUP 3.00 Upper HN GLU- 64 - HG3 GLU- 64 3.62 7 0.12 0.46 *++ + ++ + # peak 1801 # SUP 6.41 HN THR 61 - HG3 GLU- 64 # SUP 1.53 Upper HN LYS+ 32 - HB3 LYS+ 32 3.70 13 0.11 0.18 * + +++ ++ ++ + +++ # peak 1850 # SUP 2.97 Upper HN LYS+ 60 - HB3 LYS+ 60 3.50 14 0.16 0.27 ++ +*+++ + +++ +++ # peak 1911 # SUP 5.26 Upper HA GLN 16 - HG2 GLN 16 3.53 8 0.08 0.35 * + + ++ ++ + # peak 1940 # SUP 3.93 Upper HA LYS+ 63 - HB3 LYS+ 63 2.88 12 0.09 0.15 ++++ ++ +*+ + ++ # peak 2032 # SUP 4.03 Upper HB VAL 40 - HB3 GLU- 75 2.85 10 0.17 0.47 + +++++ + +*+ # peak 2035 # SUP 2.00 Upper HD3 LYS+ 111 - HB2 PRO 112 3.68 12 0.14 0.38 ++ + +++ + * ++++ # peak 2059 # SUP 0.71 HB2 LEU 74 - HB2 GLU- 75 # SUP 2.98 Upper HN VAL 73 - HB VAL 73 3.06 10 0.21 0.50 + +++++ + + +* # peak 2102 # SUP 3.29 Upper HB3 PRO 52 - HB3 ARG+ 53 3.71 20 0.41 0.64 ++++++++++++++*+++++ # peak 2113 # SUP 3.69 Upper HB3 GLU- 18 - HA SER 85 3.51 13 0.12 0.24 ++++++ + + +++* + # peak 2124 # SUP 0.70 HB3 GLU- 18 - HA ARG+ 84 # SUP 0.63 HB3 GLU- 18 - HA VAL 94 # SUP 0.40 Upper QD2 LEU 17 - HB3 GLU- 18 3.74 10 0.11 0.41 + ++ + + ++++ * # peak 2135 # SUP 4.09 HB3 GLU- 18 - QG1 VAL 94 # SUP 0.72 Upper HN GLN 102 - HB3 GLN 102 3.20 9 0.08 0.21 + ++ * +++++ # peak 2153 # SUP 3.99 Upper HD3 LYS+ 60 - HB THR 61 3.22 18 0.25 0.38 +++++++++ +++*+ ++++ # peak 2445 # SUP 2.34 HA LYS+ 60 - HD3 LYS+ 60 # SUP 3.76 Upper HN LEU 23 - HG LEU 23 3.66 7 0.09 0.46 +++* + ++ # peak 2483 # SUP 6.69 Upper QD2 LEU 67 - QD1 LEU 74 3.69 19 0.28 0.44 ++*+++++ +++++++++++ # peak 2531 # SUP 1.98 Upper HN LEU 74 - HG LEU 74 3.60 7 0.09 0.46 + + + *+ + + # peak 2532 # SUP 5.86 Upper QD1 ILE 29 - HG3 PRO 52 2.77 13 0.15 0.31 ++*++ + +++ ++++ # peak 2581 # SUP 3.56 Upper HN ARG+ 53 - HG3 ARG+ 53 3.38 8 0.07 0.33 + + + + +*+ + # peak 2588 # SUP 5.31 Upper HA ARG+ 53 - HG3 ARG+ 53 3.28 8 0.12 0.35 + + * + +++ + # peak 2590 # SUP 4.12 Upper HG LEU 17 - HA ILE 29 3.58 20 0.73 1.00 ++++++++*+++++++++++ # peak 2617 # SUP 4.75 Upper HG2 ARG+ 22 - HB2 HIS+ 98 3.71 14 0.14 0.35 +++ + +* ++++ ++++ # peak 2636 # SUP 2.72 Upper HN LEU 74 - QD2 LEU 74 3.41 9 0.11 0.55 + ++ ++ + + *+ # peak 2668 # SUP 5.92 Upper HN LEU 43 - HG LEU 43 3.63 10 0.16 0.40 ++ + *++ + + + + # peak 2669 # SUP 6.61 Upper QG1 VAL 62 - HG3 LYS+ 63 3.62 8 0.14 0.67 + + + + ++ * + # peak 2706 # SUP 0.60 HG3 LYS+ 63 - QG1 VAL 65 # SUP 1.05 HG3 LYS+ 63 - QG2 ILE 101 # SUP 0.58 Upper HA LYS+ 60 - HG3 LYS+ 60 3.28 18 0.18 0.33 ++++++++* +++++ ++++ # peak 2715 # SUP 3.97 HG3 LYS+ 60 - HB THR 61 # SUP 3.56 Upper HN GLU- 10 - QD1 LEU 17 3.38 6 0.10 0.43 ++ +++ * # peak 2824 # SUP 2.23 QD1 LEU 17 - HN GLU- 18 # SUP 6.33 Upper HA LEU 17 - QD1 LEU 17 3.00 19 0.30 0.64 +++++++*+++++++++++ # peak 2827 # SUP 5.55 Upper HA LEU 23 - QD2 LEU 23 3.71 9 0.09 0.18 +*++ + ++ ++ # peak 2866 # SUP 5.62 Upper HA THR 24 - QG2 THR 24 3.04 6 0.06 0.21 ++ *+ ++ # peak 2981 # SUP 3.31 Upper HG2 ARG+ 22 - QG2 VAL 99 3.53 16 0.16 0.38 ++++++++++ ++ ++ +* # peak 2996 # SUP 4.70 QG2 VAL 99 - HB ILE 100 # SUP 2.73 HB3 MET 97 - QG2 VAL 99 # SUP 0.09 Upper HA ARG+ 22 - HA ASP- 28 3.74 20 0.31 0.46 ++++++++++++*+++++++ # peak 3149 # SUP 0.75 Upper HN GLU- 75 - HB2 GLU- 75 3.81 7 0.05 0.25 + ++ ++ * + # peak 3341 # SUP 3.08 Upper HN VAL 47 - QG2 VAL 65 4.46 8 0.10 0.41 + + +++ *+ + # peak 3384 # SUP 1.65 HG3 LYS+ 44 - HN VAL 47 # SUP 0.75 Upper QD2 LEU 23 - HB2 TRP 51 4.35 15 0.15 0.30 + ++++++*+ +++ +++ # peak 3396 # SUP 2.17 Upper HB2 SER 69 - HB3 MET 97 4.12 11 0.10 0.24 + + ++ + +*+ ++ + # peak 3410 # SUP 2.60 Upper QD2 LEU 17 - HG13 ILE 19 3.15 18 0.21 0.36 ++++++++ ++++++++ *+ # peak 3427 # SUP 0.45 Upper HA VAL 40 - HG LEU 43 3.83 6 0.07 0.27 + ++ + * + # peak 3436 # SUP 4.94 HG LEU 43 - HA VAL 80 # SUP 1.71 Upper HA LEU 74 - QD2 LEU 74 3.83 10 0.07 0.15 * + + ++ ++ ++ + # peak 3439 # SUP 5.69 Upper QD1 LEU 67 - HN ILE 100 3.84 16 0.17 0.31 +++ +++ +++*+++++ + # peak 3451 # SUP 2.44 Upper HA1 GLY 30 - HG2 LYS+ 32 4.20 13 0.14 0.26 + ++ +++ *+++++ + # peak 3457 # SUP 0.86 Upper HN LYS+ 20 - HG3 LYS+ 20 4.20 7 0.07 0.25 ++ + +* + + # peak 3460 # SUP 3.85 Upper HG12 ILE 19 - HB THR 95 4.21 10 0.10 0.38 + + + +++++ + * # peak 3470 # SUP 0.75 Upper HG13 ILE 68 - HA VAL 73 4.15 7 0.09 0.19 + + * + + ++ # peak 3475 # SUP 3.15 Upper HA ILE 100 - HG13 ILE 100 3.76 6 0.06 0.19 ++++ * + # peak 3476 # SUP 5.76 Upper HA LEU 17 - HG LEU 17 3.89 18 0.30 0.36 +++++++ +++++*+++++ # peak 3480 # SUP 5.60 Upper HA LYS+ 44 - QD2 LEU 67 4.06 16 0.16 0.32 ++++++*+ ++ +++++ + # peak 3482 # SUP 0.92 Upper HN LEU 67 - QD2 LEU 67 4.30 9 0.09 0.17 + ++* ++ ++ + # peak 3486 # SUP 4.65 Upper HG3 ARG+ 53 - HN GLU- 54 4.02 12 0.14 0.32 + + + +++ * ++ +++ # peak 3492 # SUP 5.24 Upper HG LEU 17 - HN GLU- 18 4.10 14 0.24 0.68 +++ *+++ ++ ++ + + + # peak 3499 # SUP 6.65 HN GLU- 10 - HG LEU 17 # SUP 1.89 Upper HG LEU 17 - HN ILE 19 4.14 20 0.54 0.64 +++++*++++++++++++++ # peak 3500 # SUP 3.31 Upper HG13 ILE 68 - HB2 HIS+ 98 4.57 15 0.16 0.30 + + ++++ ++++++ +* + # peak 3538 # SUP 4.70 Upper HB THR 38 - HN THR 39 4.00 18 0.23 0.48 ++++++++ ++++++*+++ # peak 3563 # SUP 3.65 Upper HE1 TRP 51 - HB3 LYS+ 55 4.03 8 0.07 0.18 +++ * ++ + + # peak 3568 # SUP 1.95 Upper HB3 LYS+ 63 - HN GLU- 64 3.78 13 0.21 0.58 ++ + ++ ++*+ + +++ # peak 3570 # SUP 5.48 HN THR 61 - HB3 LYS+ 63 # SUP 1.64 Upper QG2 ILE 19 - HG3 MET 97 3.99 10 0.12 0.36 *+ + ++ ++ +++ # peak 3623 # SUP 1.12 Upper HG2 GLU- 18 - HA LYS+ 32 4.93 10 0.11 0.30 + +++++*+ + + # peak 3653 # SUP 0.99 Upper HB2 LEU 67 - HN ILE 68 4.34 8 0.08 0.16 + + + *+ +++ # peak 3761 # SUP 5.40 Upper QD1 ILE 101 - HN GLN 102 3.73 20 0.27 0.53 +++++++++++++++*++++ # peak 3778 # SUP 4.25 Upper QG2 THR 95 - HB3 MET 97 3.00 7 0.06 0.14 * + + ++ + + # peak 3847 # SUP 1.19 HG13 ILE 19 - QG2 THR 95 # SUP 1.34 Upper QG1 VAL 94 - HB THR 95 3.33 16 0.16 0.34 + ++++++ ++ +++++ +* # peak 3850 # SUP 4.12 HA1 GLY 92 - QG1 VAL 94 # SUP 0.34 Upper QG2 THR 39 - HN SER 41 3.89 19 0.24 0.40 *+++++++ +++++++++++ # peak 3862 # SUP 3.46 Upper HA SER 69 - QD1 LEU 74 3.94 8 0.10 0.32 + + + *+ + + + # peak 3865 # SUP 4.12 Upper HN ILE 101 - HG13 ILE 101 4.22 8 0.09 0.23 + + * ++ ++ + # peak 3967 # SUP 5.99 Upper HB3 GLU- 64 - HG12 ILE 101 3.30 15 0.24 0.53 ++ ++ + ++++++ *+++ # peak 3972 # SUP 2.91 HG3 GLU- 64 - HG12 ILE 101 # SUP 2.28 Upper HG LEU 17 - HN GLY 30 4.10 16 0.21 0.45 *++ ++++ +++ ++++++ # peak 3988 # SUP 2.02 Upper QD1 LEU 67 - HB ILE 68 3.15 17 0.24 0.78 + ++++++++++++++ *+ # peak 4020 # SUP 4.76 QD1 LEU 67 - HB3 MET 97 # SUP 1.23 HB3 LYS+ 66 - QD1 LEU 67 # SUP 3.89 HG LEU 43 - QD1 LEU 67 # SUP 0.81 QD1 LEU 67 - HB ILE 100 # SUP 2.18 Upper HB3 LYS+ 66 - HA LEU 67 4.00 12 0.12 0.28 ++ + ++*++++ + + # peak 4022 # SUP 4.14 HA LEU 67 - HB ILE 68 # SUP 5.90 HA LEU 67 - HB ILE 100 # SUP 1.40 HA LEU 67 - HB3 MET 97 # SUP 1.34 Upper HB2 LEU 17 - QG2 VAL 94 3.79 15 0.25 0.57 ++*++++ ++++++++ # peak 4034 # SUP 1.52 HB2 LEU 17 - QD1 ILE 19 # SUP 1.58 HB2 LEU 17 - HG12 ILE 19 # SUP 1.36 Upper QG2 ILE 19 - HB VAL 80 3.64 19 0.22 0.36 ++++++++*++ ++++++++ # peak 4044 # SUP 0.75 Upper HN GLN 16 - HB2 GLN 16 3.67 6 0.09 0.42 + * +++ + # peak 4049 # SUP 5.18 Upper HA VAL 73 - QD1 LEU 74 4.09 16 0.15 0.26 + + + +*+++++++++++ # peak 4095 # SUP 4.68 Upper HN VAL 62 - HB3 LYS+ 63 4.47 11 0.11 0.30 ++ + *+ + ++ + ++ # peak 4124 # SUP 4.00 Upper QD1 ILE 29 - HB2 TRP 51 4.58 12 0.18 0.43 + + ++ + ++ +*+++ # peak 4169 # SUP 4.85 Upper QD1 LEU 17 - HA ILE 29 3.46 20 0.66 1.16 *+++++++++++++++++++ # peak 4312 # SUP 2.31 Upper QD1 ILE 19 - HN LYS+ 20 4.38 15 0.20 0.35 +++++ + + ++++*+++ # peak 4331 # SUP 5.86 QD1 ILE 19 - HN VAL 80 # SUP 0.75 Upper HD2 PRO 59 - QD1 ILE 101 4.23 7 0.07 0.20 * + + + + + + # peak 4361 # SUP 1.04 Upper HG3 ARG+ 22 - HN LEU 23 4.87 12 0.10 0.19 + +++* +++ ++++ # peak 20 # SUP 6.50 Upper HG12 ILE 68 - HN LEU 74 3.53 8 0.08 0.23 + + +*+ + + + # peak 31 # SUP 1.27 QG2 VAL 40 - HN LEU 74 # SUP 4.54 QD1 LEU 67 - HN LEU 74 # SUP 0.92 Upper HN ILE 101 - HG12 ILE 101 4.04 12 0.14 0.28 + + ++ ++ +*++ ++ # peak 53 # SUP 5.99 Upper HN ALA 103 - HG2 PRO 104 4.64 17 0.26 0.34 +++ + +*++++++ +++++ # peak 62 # SUP 0.34 HN ALA 103 - HB VAL 105 # SUP 0.23 Upper HN ARG+ 22 - QG2 THR 96 4.16 16 0.18 0.30 ++++++++ +++ ++*+ + # peak 136 # SUP 1.50 Upper HG2 LYS+ 32 - HN ALA 33 4.41 20 0.33 0.54 +++*++++++++++++++++ # peak 146 # SUP 3.69 Upper HG3 GLU- 50 - HN TRP 51 4.57 11 0.13 0.35 +++ ++ + * +++ + # peak 174 # SUP 3.39 Upper HN THR 96 - HB3 MET 97 4.73 20 0.53 0.74 +++++++++++++++++*++ # peak 191 # SUP 3.21 Upper HN ILE 19 - QG1 VAL 80 4.38 14 0.26 0.57 +++ + * +++++++ ++ # peak 213 # SUP 0.52 Upper QG2 THR 39 - HN ALA 42 4.19 10 0.13 0.34 *+++ +++ + + + # peak 238 # SUP 2.31 Upper HN ALA 93 - HN VAL 94 4.17 17 0.14 0.20 ++*+ + +++++++++++ + # peak 295 # SUP 3.46 Upper HN LYS+ 78 - QE TYR 83 4.62 15 0.19 0.62 +++++++ ++ ++ *+++ # peak 304 # SUP 0.75 Upper HB3 PRO 52 - HN LYS+ 55 4.21 13 0.11 0.20 + ++++ + + ++++* + # peak 420 # SUP 0.75 Upper HB THR 79 - HN VAL 80 3.68 14 0.17 0.35 ++++* + + +++++++ # peak 660 # SUP 4.73 Upper HG12 ILE 68 - HN SER 69 4.15 16 0.21 0.39 +++++*+ +++++++ ++ # peak 668 # SUP 4.76 QD1 LEU 67 - HN SER 69 # SUP 1.70 Upper HN LYS+ 63 - HG3 GLU- 64 3.89 7 0.07 0.23 ++ * + + + + # peak 680 # SUP 2.88 HN LYS+ 63 - HB3 GLU- 64 # SUP 3.53 Upper HG3 LYS+ 60 - HN LYS+ 63 4.13 20 0.67 0.79 +++*++++++++++++++++ # peak 681 # SUP 1.03 HG2 PRO 59 - HN LYS+ 63 # SUP 0.69 Upper HB3 GLU- 64 - HN VAL 65 3.43 9 0.10 0.34 + + + +*+++ + # peak 743 # SUP 4.77 Upper QG2 VAL 40 - HN LYS+ 44 4.34 14 0.18 0.48 ++ + + +*+++ ++++ + # peak 781 # SUP 2.16 HN LYS+ 44 - QD1 LEU 67 # SUP 0.60 HN LYS+ 44 - QG1 VAL 80 # SUP 1.39 HN LYS+ 44 - QG1 VAL 47 # SUP 0.50 Upper HN ALA 37 - HA THR 38 5.01 15 0.17 0.34 ++ +++ +++++*++++ # peak 841 # SUP 1.48 Upper HB2 PRO 52 - HN GLU- 54 3.79 19 0.19 0.24 ++++++++++++++ +*+++ # peak 854 # SUP 3.10 Upper HN THR 38 - HN THR 39 4.48 9 0.09 0.16 +++ ++++* + # peak 866 # SUP 3.71 Upper HB2 GLU- 56 - HN ASN 57 3.99 8 0.09 0.26 + ++ ++ *+ + # peak 941 # SUP 3.89 Upper HN SER 77 - HB3 LYS+ 78 4.74 10 0.10 0.29 + ++++++ + + * # peak 1003 # SUP 2.61 Upper HN GLY 26 - HN SER 27 3.83 8 0.06 0.14 ++ +++ ++ * # peak 1031 # SUP 2.61 Upper HB2 LYS+ 78 - HN THR 79 4.16 7 0.08 0.17 + ++ +++ * # peak 1053 # SUP 5.32 Upper HD3 PRO 31 - HN LYS+ 32 4.59 20 0.24 0.29 ++++++++++++++*+++++ # peak 1102 # SUP 2.59 HA1 GLY 30 - HN LYS+ 32 # SUP 1.81 Upper HB2 LEU 23 - HE1 TRP 51 4.24 10 0.10 0.29 + ++ ++ ++* ++ # peak 1116 # SUP 0.44 Upper HN VAL 99 - HG13 ILE 100 4.94 6 0.07 0.25 + + +* + + # peak 1196 # SUP 4.14 HG13 ILE 68 - HN VAL 99 # SUP 1.50 Upper HA GLU- 12 - HN ASN 15 4.01 8 0.09 0.29 * + + + ++ ++ # peak 1199 # SUP 1.41 Upper HN THR 95 - HN THR 96 3.87 19 0.22 0.31 ++++++++++*++++++++ # peak 1210 # SUP 3.53 HN ILE 19 - HN THR 95 # SUP 2.79 HN ILE 19 - HN PHE 34 # SUP 1.76 Upper HB ILE 101 - HE22 GLN 102 4.33 11 0.13 0.31 * + ++ + ++++++ # peak 1219 # SUP 3.71 Upper HB ILE 101 - HE21 GLN 102 4.58 9 0.11 0.34 ++* ++ +++ + # peak 1221 # SUP 3.71 Upper HN ILE 19 - HN LYS+ 32 3.99 15 0.32 0.63 +++++++ ++*+++ ++ # peak 1255 # SUP 0.37 HN LEU 17 - HN LYS+ 32 # SUP 1.02 Upper HN LEU 90 - HN ALA 91 4.15 13 0.16 0.38 ++++++ +* + + +++ # peak 1308 # SUP 3.35 HD22 ASN 89 - HN ALA 91 # SUP 1.50 Upper HN TRP 51 - HG2 PRO 52 4.53 8 0.17 0.77 +++ +++ *+ # peak 1319 # SUP 4.25 HN TRP 51 - HD3 LYS+ 55 # SUP 0.02 Upper HN GLN 16 - QD1 LEU 17 4.46 12 0.24 1.01 +++ + +*+ + +++ + # peak 1333 # SUP 3.97 Angle PHI LEU 17 229.00 273.00 14 6.73 13.71 +++ ++++ +*+ ++ ++ Angle PSI ILE 19 124.00 144.00 12 6.19 10.86 + + +* + ++++ ++ + Angle PHI LYS+ 20 204.00 242.00 16 7.85 16.49 ++++ ++ *++++++++ + Angle PSI LYS+ 20 128.00 162.00 15 6.28 9.90 +++ ++++ +++ ++ ++* Angle PSI ASP- 28 127.00 157.00 9 5.15 8.67 + + + *++ +++ Angle PSI PRO 31 128.00 150.00 20 15.36 18.67 +++++++++*++++++++++ Angle PHI LYS+ 32 205.00 253.00 17 10.37 21.02 *++++++++ ++++ ++++ Angle PSI ARG+ 53 314.00 334.00 15 6.42 11.24 +++ ++++++++*+ + + Angle PHI GLU- 54 256.00 286.00 11 5.71 12.10 +++ + + + ++*+ + Angle PHI THR 61 232.00 276.00 10 5.52 11.28 + + + +++* +++ Angle PSI THR 61 147.00 175.00 7 4.61 10.68 + ++ ++ +* Angle PSI VAL 62 316.00 336.00 19 8.57 11.19 +++++*++++++++ +++++ Angle PHI VAL 65 225.00 259.00 8 4.86 10.02 + + ++ +++ * Angle PSI ALA 93 109.00 151.00 15 6.29 9.93 + ++ + ++++++++++* Angle PSI THR 96 116.00 146.00 13 5.42 7.71 + * ++ +++++++++ Angle PHI MET 97 248.00 292.00 13 5.49 7.18 + ++ *+ ++++ ++ ++ 145 violated distance constraints. 16 violated angle constraints. RMSDs for residues 16..108: Average backbone RMSD to mean : 1.12 +/- 0.48 A (0.60..2.46 A) Average heavy atom RMSD to mean : 1.66 +/- 0.42 A (1.21..2.84 A)