Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 46.44 77 59.9 1.17 46 39.2 0.47 28 388.5 37.70 2 47.31 87 65.4 1.18 41 35.3 0.52 27 338.6 19.12 3 47.82 90 66.7 1.11 44 38.8 0.55 29 316.6 15.74 4 50.15 94 68.5 1.03 35 36.7 0.53 31 440.4 29.17 5 53.44 81 63.3 1.09 57 44.4 0.65 37 446.6 22.09 6 53.79 90 70.5 1.31 40 35.6 0.53 36 452.0 22.40 7 54.32 95 71.0 1.28 33 33.8 0.47 33 444.4 29.89 8 54.79 91 69.4 1.45 39 38.6 0.49 33 421.6 21.24 9 54.92 94 70.6 1.16 52 39.5 0.64 30 355.7 18.80 10 55.19 99 70.7 1.22 35 37.4 0.63 29 392.7 32.93 11 55.30 94 71.8 1.19 51 42.3 0.70 22 299.0 20.05 12 56.20 85 65.6 1.37 52 40.2 0.58 29 414.5 29.80 13 57.51 89 68.3 1.14 51 44.3 0.50 43 528.8 24.17 14 57.64 88 63.4 1.46 41 41.1 0.57 24 440.7 41.93 15 57.79 94 66.8 1.32 55 44.8 0.72 25 412.1 39.18 16 57.99 86 67.2 1.08 61 41.5 0.56 36 483.7 42.57 17 58.12 84 69.6 1.56 47 43.0 0.56 28 367.9 20.88 18 58.45 91 71.1 1.14 39 39.3 0.65 26 366.3 23.69 19 59.81 96 68.0 1.97 49 44.0 0.53 31 470.6 41.35 20 59.94 98 71.3 1.28 64 49.4 0.60 26 355.0 26.04 Ave 54.85 90 68.0 1.28 47 40.5 0.57 30 406.8 27.94 +/- 3.95 6 3.1 0.21 9 3.7 0.07 5 57.4 8.41 Min 46.44 77 59.9 1.03 33 33.8 0.47 22 299.0 15.74 Max 59.94 99 71.8 1.97 64 49.4 0.72 43 528.8 42.57 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper QD1 LEU 74 - QD TYR 83 3.97 18 0.65 1.03 ++++++ +++++++++ *++ # peak 10 # SUP 2.00 Upper QD PHE 21 - QG2 VAL 47 3.85 9 0.32 1.11 +* + ++++++ # peak 12 # SUP 3.39 Upper HG2 LYS+ 78 - HB THR 79 3.93 7 0.25 0.53 + + ++ + + * # peak 19 # SUP 2.58 HA LEU 17 - QG2 THR 39 # SUP 0.22 HA SER 77 - HG2 LYS+ 78 # SUP 1.26 Upper QD1 LEU 23 - HB VAL 99 3.31 7 0.22 0.66 + ++ +* + + # peak 44 # SUP 3.41 Upper HB ILE 48 - QG2 VAL 62 3.85 11 0.38 0.82 +++++ *+ + ++ + # peak 50 # SUP 0.75 QG2 VAL 73 - HB3 LYS+ 113 # SUP 1.47 QG2 VAL 62 - HB3 LYS+ 113 # SUP 0.10 Upper QD1 LEU 74 - HB3 LYS+ 113 3.55 10 0.41 1.13 + +*++++ + + + # peak 51 # SUP 3.23 HB3 LYS+ 66 - QD1 LEU 74 # SUP 1.11 QD1 LEU 74 - HG3 ARG+ 84 # SUP 1.09 Upper HG3 LYS+ 44 - QG2 VAL 47 3.35 14 0.49 0.95 +++++ ++++++ ++ * # peak 74 # SUP 1.27 QG2 VAL 47 - QG2 ILE 48 # SUP 5.37 Upper QG2 VAL 73 - HN LEU 74 3.42 10 0.32 0.57 ++++ +*+ + ++ # peak 96 # SUP 4.06 QG2 VAL 73 - HN LYS+ 113 # SUP 1.09 Upper HG3 GLU- 45 - QG2 VAL 62 3.39 13 0.40 0.92 ++++ *+ + +++ +++ # peak 142 # SUP 3.03 Upper HB3 LYS+ 113 - HA VAL 122 3.42 7 0.20 0.53 + ++ * + + + # peak 143 # SUP 5.68 HG2 PRO 112 - HA VAL 122 # SUP 2.92 Upper QG2 THR 46 - HN VAL 47 2.90 18 0.52 1.04 ++++++*++++++++ +++ # peak 165 # SUP 5.34 Upper HZ PHE 21 - QD1 LEU 43 3.64 6 0.24 1.01 + * + ++ + # peak 169 # SUP 2.85 QD PHE 21 - QD1 LEU 43 # SUP 3.77 Upper HA LEU 43 - QD1 LEU 43 3.18 6 0.21 0.94 *++ + ++ # peak 196 # SUP 4.58 Upper QD1 LEU 43 - HD3 LYS+ 44 3.38 7 0.30 1.05 + ++ + *++ # peak 224 # SUP 3.36 QG2 THR 38 - QD1 LEU 43 # SUP 0.94 Upper QG1 VAL 94 - HN THR 95 3.87 8 0.28 0.64 + + + + *+ + + # peak 284 # SUP 5.24 Upper HA ILE 68 - HA VAL 73 3.70 8 0.26 1.00 +++ *+ ++ + # peak 293 # SUP 4.36 HA SER 69 - HA VAL 73 # SUP 2.90 Upper HA PRO 104 - QG2 VAL 105 3.25 13 0.32 0.59 ++ ++ ++ ++++ ++ * # peak 328 # SUP 1.83 HA PRO 104 - QG1 VAL 105 # SUP 2.44 QD1 LEU 17 - HA THR 95 # SUP 0.39 Upper HA VAL 13 - HN ASN 15 3.66 12 0.26 0.40 +++*+ + ++ + +++ # peak 366 # SUP 2.86 Upper HA PRO 59 - HN LYS+ 60 3.06 10 0.20 0.48 + +++++++ * + # peak 546 # SUP 2.71 Upper HB2 GLU- 18 - HA VAL 94 3.55 6 0.19 0.51 + +++ + * # peak 553 # SUP 5.25 HA THR 106 - HB3 GLU- 107 # SUP 3.37 HA PRO 59 - HB3 LYS+ 113 # SUP 1.90 Upper HN THR 39 - QB ALA 42 3.75 6 0.16 0.60 + + + + * + # peak 698 # SUP 2.37 Upper QB ALA 42 - HB2 LEU 43 3.69 15 0.50 0.93 +++ +++++*++++++ # peak 708 # SUP 3.69 Upper QG2 ILE 101 - HN GLN 102 3.45 20 0.73 0.92 +++++++*++++++++++++ # peak 746 # SUP 4.56 Upper QG2 ILE 100 - HN ILE 101 3.50 16 0.41 0.55 +++++* +++++++ ++ + # peak 748 # SUP 4.64 Upper HB3 SER 49 - QG2 ILE 101 3.75 17 0.45 0.81 +++++ * +++ ++++++++ # peak 759 # SUP 2.69 HA SER 49 - QG2 ILE 101 # SUP 1.94 QG2 ILE 101 - HA GLU- 109 # SUP 0.61 QG2 ILE 101 - HA LYS+ 108 # SUP 0.61 Upper HA PRO 52 - HA ARG+ 53 3.49 20 0.65 0.88 ++++*+++++++++++++++ # peak 932 # SUP 2.28 HA LYS+ 63 - HA GLU- 64 # SUP 2.87 Upper QD1 ILE 29 - HA TRP 51 3.41 12 0.35 0.67 * + ++ + +++ ++++ # peak 980 # SUP 2.57 HA SER 27 - QD1 ILE 29 # SUP 0.73 Upper QG1 VAL 13 - HB2 GLN 16 3.71 6 0.22 0.53 ++ +*++ # peak 995 # SUP 1.03 HB3 LEU 23 - QD1 ILE 29 # SUP 0.75 Upper HA GLU- 18 - QG2 THR 39 3.33 9 0.28 0.79 ++++ +* + + + # peak 1053 # SUP 0.34 HG13 ILE 68 - HA ASN 76 # SUP 1.27 HA GLU- 18 - QG2 THR 38 # SUP 0.22 HA GLU- 10 - QB ALA 93 # SUP 0.02 HA GLU- 18 - QB ALA 93 # SUP 0.02 HG2 LYS+ 78 - HA ASP- 82 # SUP 0.02 Upper QD1 ILE 19 - HN MET 97 3.98 10 0.27 0.85 ++* +++++ + + # peak 1106 # SUP 3.24 QD1 ILE 19 - HN THR 96 # SUP 6.40 QD1 ILE 19 - HN PHE 21 # SUP 1.84 Upper HN ILE 68 - QD1 ILE 68 3.90 10 0.25 0.59 ++ + ++ *+ + ++ # peak 1107 # SUP 6.17 Upper QD1 ILE 48 - HN THR 61 3.77 6 0.17 0.61 + + + ++ * # peak 1129 # SUP 3.43 QD1 ILE 48 - HN GLU- 64 # SUP 0.75 Upper QG2 ILE 48 - QD1 ILE 100 2.47 10 0.32 1.20 ++ + *++++ + + # peak 1199 # SUP 0.48 QD1 ILE 100 - QG2 ILE 101 # SUP 3.71 Upper QG1 VAL 99 - QD1 ILE 101 3.12 14 0.37 0.64 ++++ +*+++ ++ + + + # peak 1274 # SUP 1.08 Upper HA1 GLY 30 - HA PRO 31 3.90 20 0.65 0.82 ++++++++++++++++*+++ # peak 1455 # SUP 3.47 Upper QD1 ILE 19 - HE2 LYS+ 20 3.86 16 0.51 1.16 ++++++++*++ ++ + + + # peak 1670 # SUP 2.21 HE2 LYS+ 20 - QG2 THR 96 # SUP 0.51 HG12 ILE 19 - HE2 LYS+ 20 # SUP 3.24 Upper QG2 VAL 40 - HB2 LEU 43 3.72 19 0.69 1.18 +*+++ ++++++++++++++ # peak 1706 # SUP 0.02 HB2 LEU 43 - QD1 LEU 90 # SUP 0.02 HB2 LEU 43 - QG2 ILE 100 # SUP 0.02 HB2 LEU 74 - QG2 ILE 100 # SUP 0.02 HB2 LEU 74 - QG2 VAL 125 # SUP 0.02 HB2 LEU 74 - QG1 VAL 80 # SUP 0.02 Upper HB3 LYS+ 81 - HB3 ASP- 82 3.90 8 0.30 0.62 ++* ++ ++ + # peak 1740 # SUP 3.56 Upper HE3 LYS+ 20 - HB2 PHE 21 3.89 6 0.19 0.51 + + * ++ + # peak 1757 # SUP 3.27 Upper HG3 GLU- 18 - HB THR 39 3.92 6 0.19 0.75 + + + + + * # peak 1817 # SUP 2.25 Upper HN GLU- 50 - HG3 GLU- 50 3.80 17 0.46 0.59 ++*++++++ +++++++ + # peak 1828 # SUP 4.41 Upper HB3 LYS+ 60 - QG2 THR 61 3.52 14 0.49 1.02 +++++ + +*+ ++++ + # peak 1919 # SUP 2.96 Upper HB3 LYS+ 113 - HB2 PRO 116 2.63 12 0.45 1.12 + + +++* ++++ ++ # peak 2054 # SUP 2.39 HG3 ARG+ 53 - HB3 LYS+ 55 # SUP 1.09 Upper HG13 ILE 68 - HB2 GLU- 75 3.53 7 0.22 0.75 + + + + * + + # peak 2058 # SUP 0.65 HB2 GLU- 75 - HG2 LYS+ 78 # SUP 0.08 Upper HB3 LEU 67 - HB3 GLU- 75 3.93 13 0.40 1.08 +++ + *+ ++ ++ +++ # peak 2116 # SUP 2.82 Upper HB3 HIS+ 14 - HA ASN 15 3.55 20 0.62 0.68 ++++++++++++++++*+++ # peak 2177 # SUP 1.46 Upper HB2 GLU- 50 - HA1 GLY 58 3.71 8 0.28 0.86 + +++++ +* # peak 2315 # SUP 0.48 HG3 GLU- 45 - HB2 GLU- 50 # SUP 2.93 Upper HB2 GLU- 45 - HB2 GLU- 50 3.03 6 0.21 0.74 * ++ + ++ # peak 2325 # SUP 2.70 HB3 GLU- 45 - HB2 GLU- 50 # SUP 3.07 HB2 GLU- 50 - HA1 GLY 58 # SUP 0.48 Upper HB ILE 48 - HB3 GLU- 50 3.10 18 0.50 0.90 ++ +++++++++++++*++ # peak 2340 # SUP 1.09 Upper HG12 ILE 19 - HB THR 95 3.68 7 0.24 0.82 * + ++ ++ + # peak 2414 # SUP 1.96 QD1 ILE 19 - HB THR 95 # SUP 1.82 QG2 VAL 94 - HB THR 95 # SUP 4.19 Upper HA LYS+ 60 - HD3 LYS+ 60 3.43 6 0.23 0.90 + + *+ + + # peak 2445 # SUP 3.76 HD3 LYS+ 60 - HB THR 61 # SUP 2.18 Upper HG3 PRO 59 - HD3 LYS+ 60 3.35 6 0.22 0.44 ++ + + * + # peak 2477 # SUP 2.80 Upper HN LEU 43 - QD2 LEU 43 3.58 6 0.20 0.72 * + +++ + # peak 2670 # SUP 6.03 Upper QD1 LEU 67 - HB ILE 68 3.25 9 0.38 1.22 +++ ++ *+ ++ # peak 2675 # SUP 0.02 QD1 LEU 67 - HB VAL 122 # SUP 0.02 Upper HB3 LEU 67 - QD2 LEU 74 3.38 6 0.22 0.87 ++ + + *+ # peak 2677 # SUP 0.02 QD2 LEU 74 - HG3 LYS+ 113 # SUP 0.02 Upper QG2 VAL 40 - HG LEU 43 3.45 8 0.24 0.69 ++ + + +++ * # peak 2682 # SUP 2.25 HG LEU 43 - QG1 VAL 47 # SUP 0.86 Upper HG3 PRO 59 - HG3 LYS+ 60 2.57 8 0.28 0.77 + + ++ +*+ + # peak 2776 # SUP 2.95 Upper HB3 ARG+ 22 - QG2 VAL 99 3.77 14 0.52 1.28 + +++*++ + +++ +++ # peak 2996 # SUP 5.55 QG2 VAL 99 - HB ILE 100 # SUP 2.73 HB3 MET 97 - QG2 VAL 99 # SUP 0.19 Upper QD1 LEU 67 - HA LEU 74 4.25 16 0.52 0.88 +++++++ +++++++ +* # peak 3306 # SUP 2.73 HG12 ILE 68 - HA LEU 74 # SUP 2.02 Upper QD1 ILE 19 - HB THR 95 4.24 10 0.33 0.94 +++ ++*++ + + # peak 3308 # SUP 1.82 QD1 ILE 19 - HA THR 38 # SUP 1.00 Upper HB2 HIS+ 98 - QD1 ILE 100 4.13 9 0.31 1.45 + ++ *+++ + + # peak 3310 # SUP 1.29 HE3 LYS+ 60 - QD1 ILE 100 # SUP 0.02 HA1 GLY 58 - QD1 ILE 100 # SUP 0.02 Upper HG3 LYS+ 20 - HB2 ASP- 28 4.45 7 0.23 0.50 +* + + + + + # peak 3328 # SUP 2.00 Upper QD1 LEU 23 - HB2 HIS+ 98 4.75 11 0.32 0.74 + *+ ++++ +++ + # peak 3379 # SUP 3.69 Upper QD2 LEU 23 - HZ2 TRP 51 4.19 7 0.22 0.82 ++ + ++*+ # peak 3399 # SUP 3.61 Upper HB2 SER 69 - QD2 LEU 74 4.14 7 0.16 0.55 + +++ * + + # peak 3411 # SUP 4.13 Upper HA VAL 73 - QD2 LEU 74 4.52 14 0.41 1.11 ++ + + ++* +++++ ++ # peak 3438 # SUP 3.56 QD2 LEU 74 - HA ASP- 82 # SUP 0.47 Upper HG12 ILE 19 - HB THR 95 4.49 6 0.21 0.83 + + ++ + * # peak 3470 # SUP 1.96 HG12 ILE 19 - HA THR 38 # SUP 0.93 Upper HA ASP- 115 - HG2 PRO 116 4.28 16 0.42 0.63 +++++ ++++++++ * ++ # peak 3481 # SUP 2.94 Upper HZ2 TRP 51 - HG3 ARG+ 53 4.17 10 0.35 1.31 + + *+ + +++++ # peak 3494 # SUP 1.22 Upper HB3 GLN 102 - HN ALA 103 3.54 8 0.28 0.45 + *++ + + + + # peak 3532 # SUP 2.84 Upper HB2 HIS+ 98 - QG2 ILE 101 4.62 15 0.43 0.81 ++ +++ + ++ ++++++* # peak 3539 # SUP 2.26 Upper HB3 HIS+ 98 - QG2 ILE 101 5.00 17 0.53 0.94 +++++++*+++++++ + + # peak 3543 # SUP 1.62 Upper HA SER 49 - HB2 GLU- 50 4.47 15 0.46 0.85 ++++ + + ++++*++++ # peak 3561 # SUP 2.63 HB3 SER 49 - HB2 GLU- 50 # SUP 2.51 HB2 GLU- 50 - HA PRO 59 # SUP 0.54 HB2 GLU- 50 - HD3 PRO 59 # SUP 0.54 Upper HB3 LYS+ 20 - HD3 PRO 31 4.47 10 0.27 0.62 ++* + ++ + +++ # peak 3636 # SUP 2.15 HB3 LYS+ 20 - HA1 GLY 30 # SUP 2.02 Upper HA LYS+ 78 - HB3 ASP- 82 4.29 8 0.26 0.64 + ++ *+ ++ + # peak 3722 # SUP 1.50 Upper HE3 LYS+ 20 - QD2 LEU 23 4.11 6 0.23 0.75 + + * + ++ # peak 3738 # SUP 0.75 HB3 ASP- 115 - QG1 VAL 122 # SUP 0.25 Upper QD1 ILE 68 - HE3 LYS+ 72 4.45 8 0.27 0.61 ++ + + + + *+ # peak 3791 # SUP 0.31 QD1 ILE 68 - HD3 ARG+ 84 # SUP 0.02 Upper QD1 ILE 19 - HE2 LYS+ 20 4.40 8 0.32 0.90 + + +++* + + # peak 3793 # SUP 2.21 QD1 ILE 19 - HB2 PHE 34 # SUP 2.42 Upper HE3 LYS+ 20 - QD1 ILE 29 4.37 7 0.19 0.51 + + + + * + + # peak 3800 # SUP 2.04 Upper HA GLU- 45 - QG2 ILE 48 4.44 7 0.20 0.68 ++ ++ + * + # peak 3805 # SUP 2.25 Upper QG2 ILE 19 - HB THR 95 4.56 12 0.37 0.80 + + + +*++ ++ ++ + # peak 3809 # SUP 3.32 QG2 ILE 19 - HA THR 38 # SUP 1.26 Upper HN LEU 43 - HD3 LYS+ 44 4.15 7 0.20 0.87 + *+ ++ + + # peak 3836 # SUP 3.85 QG2 THR 38 - HN LEU 43 # SUP 1.49 Upper QG2 THR 46 - HB2 GLU- 50 3.51 6 0.16 0.54 ++ ++ * + # peak 3846 # SUP 3.90 Upper QG1 VAL 94 - HB THR 95 3.55 8 0.25 0.74 +++* ++ ++ # peak 3850 # SUP 3.67 HA1 GLY 92 - QG1 VAL 94 # SUP 0.34 HA THR 38 - QG1 VAL 94 # SUP 0.12 Upper QG2 THR 39 - HN SER 41 4.15 7 0.24 0.94 + + ++++ * # peak 3862 # SUP 2.51 Upper HB2 LEU 43 - QG2 VAL 47 3.90 10 0.33 0.89 + + + ++ + + * ++ # peak 3866 # SUP 0.80 Upper HE3 LYS+ 20 - QD PHE 21 3.96 6 0.26 0.67 * +++ + + # peak 300 # SUP 3.93 Upper QD PHE 21 - HB3 ARG+ 22 4.08 11 0.40 0.86 + ++ * ++++ ++ + # peak 302 # SUP 1.83 HG13 ILE 19 - QD PHE 21 # SUP 0.93 QD PHE 21 - HB ILE 100 # SUP 0.44 QD PHE 21 - HB3 MET 97 # SUP 0.02 Upper HA TRP 51 - HE3 TRP 51 4.42 8 0.30 0.56 + + ++ + *+ + # peak 532 # SUP 4.26 Upper QD2 LEU 74 - QE TYR 83 4.58 7 0.22 0.65 * + ++ + ++ # peak 548 # SUP 2.13 Upper QD2 LEU 74 - QD TYR 83 4.53 11 0.33 0.76 + +++ +*++ +++ # peak 553 # SUP 2.00 Upper QE PHE 34 - QD1 LEU 43 4.53 6 0.19 0.86 + + ++ + * # peak 562 # SUP 0.75 Upper QD PHE 34 - QD1 LEU 43 4.35 18 0.61 1.17 *+++++++++++ ++++ ++ # peak 564 # SUP 0.75 Upper HN GLN 102 - HG2 PRO 104 4.45 16 0.49 0.83 +++++ +++++ +++++ * # peak 44 # SUP 0.93 HN GLN 102 - HB VAL 105 # SUP 0.60 Upper HB3 SER 49 - HN GLN 102 4.50 16 0.49 1.14 ++++ ++++++*++ +++ # peak 45 # SUP 1.50 HA SER 49 - HN GLN 102 # SUP 1.95 HN GLN 102 - HA GLU- 109 # SUP 0.78 HN GLN 102 - HA LYS+ 108 # SUP 0.55 Upper QG2 THR 96 - HN HIS+ 98 5.35 12 0.39 0.85 ++ +*++++ + +++ # peak 184 # SUP 0.82 HN HIS+ 98 - QG2 ILE 101 # SUP 1.73 QD1 ILE 19 - HN HIS+ 98 # SUP 0.23 HG12 ILE 19 - HN HIS+ 98 # SUP 0.11 Upper HN THR 96 - HB3 MET 97 4.90 17 0.64 1.10 ++++ ++++++++ ++*++ # peak 191 # SUP 2.94 Upper HN GLU- 18 - HN THR 96 5.02 13 0.43 1.06 + ++ *+ +++++ +++ # peak 192 # SUP 5.96 Upper HB3 LEU 17 - HN THR 96 4.15 15 0.54 1.19 ++++ ++++++++ +*+ # peak 212 # SUP 3.03 HB3 LYS+ 20 - HN THR 96 # SUP 3.56 Upper HN GLU- 56 - HA1 GLY 58 4.24 9 0.24 0.92 +*++ + +++ + # peak 228 # SUP 1.10 HN GLU- 56 - HG2 PRO 112 # SUP 0.91 Upper HN GLU- 18 - HB THR 39 4.35 18 0.89 1.56 +++++++++++++ ++*+ + # peak 244 # SUP 2.25 Upper HN LEU 67 - HB2 LEU 74 4.30 9 0.24 0.78 + ++++ + + +* # peak 275 # SUP 0.90 Upper HN LYS+ 78 - HG3 LYS+ 78 4.10 7 0.27 0.55 ++ *+ + ++ # peak 301 # SUP 3.34 Upper HN LYS+ 113 - HA VAL 122 4.06 7 0.18 0.63 ++ * + + ++ # peak 407 # SUP 2.05 HN LYS+ 113 - HA CYS 121 # SUP 0.51 HN LYS+ 113 - HB3 CYS 121 # SUP 1.28 HD3 PRO 59 - HN LYS+ 113 # SUP 1.28 Upper HG3 ARG+ 53 - HN LYS+ 55 3.66 11 0.37 0.87 + *++ +++ ++ ++ # peak 413 # SUP 1.42 Upper HB THR 39 - HN VAL 94 4.21 11 0.37 0.98 ++ + *++ ++ ++ + # peak 470 # SUP 1.83 HA ASN 15 - HN VAL 94 # SUP 0.75 Upper HB3 GLU- 18 - HN VAL 94 4.88 6 0.16 0.90 +++ +* + # peak 524 # SUP 3.10 Upper HA2 GLY 30 - HN LYS+ 32 4.37 11 0.35 0.77 +++ ++* ++ + + + # peak 530 # SUP 2.05 HA LYS+ 20 - HN LYS+ 32 # SUP 0.53 Upper HB2 GLU- 18 - HN VAL 94 3.81 11 0.40 0.91 *+++++++ ++ + # peak 554 # SUP 4.43 HN VAL 105 - HB3 GLU- 107 # SUP 0.19 Upper HN HIS+ 14 - HA ASN 15 4.28 7 0.38 0.78 + * + ++++ # peak 642 # SUP 2.09 Upper QG2 VAL 40 - HN LYS+ 44 4.49 8 0.22 0.74 *+ + + ++++ # peak 781 # SUP 1.44 HN LYS+ 44 - QG1 VAL 47 # SUP 0.32 Upper HN LYS+ 60 - HD3 LYS+ 113 4.13 11 0.46 1.37 ++++++ *+ +++ # peak 788 # SUP 0.70 HN LYS+ 60 - HG3 LYS+ 113 # SUP 0.02 HN LYS+ 60 - HG13 ILE 100 # SUP 0.02 HN LYS+ 60 - HG LEU 67 # SUP 0.02 Upper HB3 PRO 52 - HN GLU- 54 3.92 10 0.32 0.85 + + + ++*++ + + # peak 854 # SUP 2.23 HN GLU- 54 - HA1 GLY 58 # SUP 0.75 HN GLU- 54 - HG2 PRO 112 # SUP 0.56 HN GLU- 54 - HG3 GLU- 56 # SUP 0.34 HN GLU- 54 - HG2 GLU- 56 # SUP 0.34 Upper HN THR 38 - QG2 VAL 40 4.40 12 0.37 0.81 ++ + +++ + + +++* # peak 864 # SUP 1.83 Upper HN SER 41 - HA ALA 42 4.27 20 0.85 1.09 +++++++++++++++++*++ # peak 934 # SUP 2.31 Upper HE1 TRP 51 - HG2 PRO 59 4.86 13 0.37 0.67 ++ + +++++ + +*+ + # peak 1118 # SUP 0.81 HE1 TRP 51 - HG3 LYS+ 55 # SUP 0.02 HE1 TRP 51 - HD3 LYS+ 113 # SUP 0.11 HE1 TRP 51 - HG3 LYS+ 60 # SUP 0.20 HE1 TRP 51 - HG3 LYS+ 113 # SUP 0.11 Upper HN ILE 68 - HA SER 69 4.53 12 0.39 0.94 + ++++ ++ ++* ++ # peak 1157 # SUP 2.82 Upper HN VAL 99 - HG12 ILE 100 5.50 16 0.51 0.80 ++++++ +++++++ *+ + # peak 1192 # SUP 3.00 Upper HG13 ILE 19 - HN THR 96 5.50 9 0.29 1.04 +++ +*+ + + + # peak 1213 # SUP 5.88 HB2 GLN 16 - HN THR 96 # SUP 0.93 Angle PHI ILE 19 239.00 273.00 14 7.85 23.84 ++ ++++ + ++* ++++ Angle PSI ILE 19 124.00 144.00 9 7.79 41.35 +++ + + + + *+ Angle PSI LYS+ 20 128.00 162.00 10 6.02 22.45 +++ +++++ * + Angle PHI ARG+ 22 225.00 267.00 7 3.52 14.00 + + + + + * + Angle PSI ILE 29 109.00 149.00 11 5.32 14.10 ++ + +++ + ++ +* Angle PSI PRO 31 128.00 150.00 16 10.21 29.89 ++++++*++++++ + + + Angle PSI LYS+ 32 137.00 157.00 17 8.67 15.06 + *++++++++++ +++ ++ Angle PHI ALA 33 246.00 278.00 11 6.53 15.54 + * ++ +++++ + + Angle PSI PRO 35 119.00 149.00 6 3.99 11.03 + + + *+ + Angle PHI THR 38 261.00 293.00 11 7.73 21.24 ++++ +* +++ + + Angle PSI THR 38 113.00 153.00 9 6.63 25.55 + + +++ *+ + + Angle PHI VAL 40 282.00 302.00 13 13.84 41.93 ++ +++ ++*+++ ++ Angle PSI VAL 40 319.00 339.00 6 3.58 19.11 +* + + + + Angle PHI SER 41 281.00 301.00 6 4.77 20.82 + + * + + + Angle PSI SER 41 309.00 329.00 9 5.01 13.92 + ++ + + *++ + Angle PHI ALA 42 282.00 302.00 6 3.64 13.51 + ++ + *+ Angle PHI LEU 43 283.00 303.00 9 4.55 12.19 + *+ + ++++ + Angle PHI LYS+ 44 263.00 301.00 7 5.19 16.83 ++ + + + * + Angle PSI LYS+ 44 314.00 10.00 7 3.85 13.51 +++ + + + * Angle PHI GLU- 45 283.00 303.00 9 6.27 24.17 ++ ++ + * +++ Angle PHI VAL 47 286.00 306.00 18 8.01 13.54 +++ +++ ++++++*+++++ Angle PSI ILE 48 308.00 328.00 8 5.64 18.68 +++++ *+ + Angle PSI ARG+ 53 314.00 334.00 6 3.11 11.65 + ++ *+ + Angle PHI GLU- 54 256.00 286.00 8 4.12 14.28 *+ ++ ++ + + Angle PSI GLU- 54 331.00 13.00 9 5.53 13.37 ++* +++ + + + Angle PHI THR 61 232.00 276.00 6 3.61 14.64 + + +* + + Angle PSI LYS+ 66 118.00 152.00 7 3.96 15.34 + * + + + ++ Angle PHI LEU 67 223.00 259.00 11 5.13 16.03 + +++ *+ +++ + + Angle PSI LEU 67 135.00 155.00 9 3.91 11.81 + + ++ ++ * ++ Angle PHI ILE 68 227.00 253.00 9 9.89 42.57 + +++ + *+++ Angle PHI ASN 76 276.00 300.00 6 3.50 11.39 + +* + + + Angle PSI ASN 76 320.00 344.00 7 3.42 12.46 +++ + * + + Angle PSI ALA 93 109.00 151.00 10 5.07 10.63 +++ + + +*+ ++ Angle PHI VAL 94 245.00 279.00 6 3.76 8.48 *+ ++ + + Angle PSI VAL 94 119.00 147.00 10 7.72 20.54 ++++*+ ++ ++ Angle PHI THR 95 219.00 273.00 14 11.03 39.18 ++++++++ ++ *++ + Angle PHI THR 96 246.00 294.00 16 11.30 38.93 ++++++++ ++*++++ + Angle PSI THR 96 116.00 146.00 14 8.09 24.35 ++++++ ++ + * ++ ++ Angle PHI MET 97 248.00 292.00 13 7.99 33.87 ++++++++ ++* ++ Angle PSI HIS+ 98 121.00 149.00 12 5.76 12.33 + + ++++++*+ ++ Angle PSI VAL 99 121.00 143.00 9 5.57 21.80 + +*++ ++ + + Angle PHI ILE 100 227.00 273.00 18 9.23 17.93 ++ +++*++++++++++++ Angle PSI ILE 100 113.00 143.00 18 17.17 26.04 +++++ +++++ +++++++* Angle PHI ILE 101 252.00 274.00 15 7.90 14.83 +++++ +++++ ++* ++ Angle PSI ILE 101 107.00 131.00 7 4.05 13.27 + +* ++ + + Angle PSI GLN 102 122.00 152.00 15 10.07 17.07 +++++ + +++ ++++* + Angle PHI VAL 122 258.00 290.00 6 3.31 15.14 + * ++ ++ 119 violated distance constraints. 47 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 3.96 +/- 1.43 A (2.11..7.40 A) Average heavy atom RMSD to mean : 4.38 +/- 1.40 A (2.53..8.01 A)