Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 853.35 57 431.1 4.08 523 269.1 1.03 83 2315.0115.73 2 896.37 68 455.4 3.43 630 306.1 1.10 93 2277.4110.18 3 943.16 78 475.3 4.19 529 265.7 1.03 93 2690.1113.88 4 991.58 54 457.3 4.86 675 352.4 1.28 92 2533.7110.07 5 998.35 63 472.2 4.08 623 316.7 1.12 95 2831.9122.06 6 1011.92 68 471.5 3.88 632 327.8 1.55 87 2554.1111.97 7 1012.22 71 483.0 3.58 613 326.9 1.34 90 2711.2126.59 8 1019.62 64 483.3 3.68 676 347.7 1.15 85 2430.2123.10 9 1020.76 74 462.3 4.03 614 312.9 1.87 94 2720.9114.27 10 1035.88 68 484.8 3.71 628 320.8 1.31 98 3099.7119.26 11 1038.41 65 479.5 3.86 707 357.9 1.16 95 2663.7119.23 12 1042.31 78 476.6 3.92 651 335.2 1.43 95 2874.2148.00 13 1051.82 68 475.5 3.61 640 337.5 1.53 92 2798.6134.07 14 1055.82 68 491.3 4.25 707 360.8 1.24 108 3038.1154.15 15 1058.27 75 482.1 4.16 570 306.7 1.42 107 3287.4124.51 16 1065.43 64 487.2 4.00 629 330.8 1.38 93 2964.0145.61 17 1074.84 68 487.6 3.77 678 350.8 1.45 98 2950.1130.21 18 1077.72 76 493.4 5.19 671 355.0 1.32 96 2695.5116.49 19 1079.09 79 486.3 4.18 712 364.6 1.45 92 2795.2140.00 20 1081.39 85 507.5 3.83 676 348.9 1.30 99 2695.1147.01 Ave 1020.42 70 477.2 4.01 639 329.7 1.32 94 2746.3126.32 +/- 59.53 7 16.0 0.41 52 27.2 0.20 6 247.5 13.56 Min 853.35 54 431.1 3.43 523 265.7 1.03 83 2277.4110.07 Max 1081.39 85 507.5 5.19 712 364.6 1.87 108 3287.4154.15 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 1.50 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN GLY 5 - QG GLN 8 4.64 7 1.28 3.18 ++ + * + + + # peak 680 # SUP 1.56 HN GLY 5 - HB2 LEU 82 # SUP 0.79 HN GLY 5 - HB2 GLU- 59 # SUP 0.56 Upper HN PHE 9 - QE MET 10 4.21 7 0.93 2.44 + +++ ++ * # peak 748 # SUP 2.60 HN PHE 9 - HG3 PRO 33 # SUP 1.65 HN PHE 9 - HB3 PRO 33 # SUP 1.52 HN PHE 9 - HB3 ARG+ 90 # SUP 0.73 HN PHE 9 - HD3 PRO 25 # SUP 0.60 HN PHE 9 - QB LYS+ 72 # SUP 1.00 HN PHE 9 - QB MET 54 # SUP 0.79 HN PHE 9 - HB3 LYS+ 11 # SUP 0.38 Upper HN GLU- 16 - HN SER 19 4.40 7 1.34 2.30 + + + + +*+ # peak 836 # SUP 3.43 HN GLU- 16 - HN ILE 96 # SUP 0.58 HN ASP- 3 - HN GLU- 16 # SUP 0.88 Upper HN LYS+ 20 - HA LEU 22 3.99 7 1.28 2.99 + + * + + + + # peak 909 # SUP 2.06 HA LYS+ 17 - HN LYS+ 20 # SUP 0.29 Upper HN PHE 36 - HB3 PRO 37 3.47 20 1.84 2.30 +++++++++++++++++*++ # peak 1068 # SUP 3.73 HB2 LYS+ 11 - HN PHE 36 # SUP 0.53 HN PHE 36 - QB ARG+ 88 # SUP 0.48 QG PRO 12 - HN PHE 36 # SUP 0.12 HN PHE 36 - HG3 GLN 83 # SUP 0.02 Upper HN VAL 40 - HA LEU 42 4.24 11 1.74 3.37 +* ++ ++ ++ ++ + # peak 1094 # SUP 0.79 HN VAL 40 - HA THR 91 # SUP 0.73 Upper HN LEU 43 - HA GLN 83 3.75 15 2.45 3.80 +++ +++++ +++ + ++ * # peak 1124 # SUP 1.16 HN LEU 43 - HA LYS+ 56 # SUP 0.45 HA VAL 40 - HN LEU 43 # SUP 0.02 Upper HA LEU 42 - HN ASP- 44 3.69 19 2.57 2.96 ++++++++ +++++*+++++ # peak 1139 # SUP 2.82 HN ASP- 44 - HA THR 91 # SUP 0.56 Upper HN ARG+ 48 - HN TRP 50 3.92 18 1.77 2.28 +*++++++ +++++ +++++ # peak 1161 # SUP 2.43 Upper HN LYS+ 55 - HN THR 64 3.90 6 0.89 2.68 + + ++* + # peak 1211 # SUP 6.15 HN ARG+ 53 - HN LYS+ 55 # SUP 2.48 Upper HN GLY 58 - HA LYS+ 60 3.63 8 1.03 2.42 + + * ++ + ++ # peak 1242 # SUP 1.37 HN ARG+ 57 - HA LYS+ 60 # SUP 0.92 HA MET 1 - HN ARG+ 57 # SUP 0.09 HA VAL 7 - HN ARG+ 57 # SUP 0.02 Upper HN GLY 66 - HA VAL 94 4.10 12 1.87 3.75 + +* +++ ++++ + + # peak 1287 # SUP 1.34 HA PHE 9 - HN GLY 66 # SUP 0.63 HA LEU 63 - HN GLY 66 # SUP 0.50 HN GLY 66 - HA LYS+ 80 # SUP 0.59 Upper HN TRP 67 - HN PHE 70 4.28 7 1.34 2.39 + ++++ *+ # peak 1288 # SUP 1.78 HN TRP 67 - HE ARG+ 90 # SUP 0.44 Upper HB2 SER 18 - HE1 TRP 67 3.92 6 1.18 3.04 * + + + + + # peak 1343 # SUP 2.51 HA VAL 7 - HE1 TRP 67 # SUP 1.12 HA LEU 22 - HE1 TRP 67 # SUP 2.90 HA LYS+ 60 - HE1 TRP 67 # SUP 0.39 HA MET 1 - HE1 TRP 67 # SUP 0.10 HE1 TRP 67 - HA ASN 69 # SUP 0.16 Upper HN ASN 69 - HA LYS+ 72 4.26 12 1.72 2.34 ++ +*+ ++ ++ ++ + # peak 1368 # SUP 2.05 HB2 SER 15 - HN ASN 69 # SUP 0.44 Upper HB3 SER 15 - HN ASP- 78 4.26 6 0.85 2.69 * + + + + + # peak 1515 # SUP 2.34 HA LEU 76 - HN ASP- 78 # SUP 1.51 QB SER 49 - HN ASP- 78 # SUP 0.66 HA GLU- 23 - HN ASP- 78 # SUP 0.11 Upper HN PHE 84 - HB ILE 85 3.49 7 1.16 2.43 + + + + + +* # peak 1566 # SUP 2.91 QB MET 10 - HN PHE 84 # SUP 0.90 HG2 MET 54 - HN PHE 84 # SUP 0.64 HB2 ASN 74 - HN PHE 84 # SUP 0.20 HB3 PRO 37 - HN PHE 84 # SUP 0.24 HB2 MET 1 - HN PHE 84 # SUP 0.08 Upper QB ALA 34 - HB3 PRO 37 3.50 6 1.43 2.12 +++* + + # peak 1480 # SUP 2.19 QB ALA 34 - QB ARG+ 88 # SUP 0.20 QB ALA 34 - HG3 GLN 83 # SUP 0.31 Upper HB3 SER 15 - HN LYS+ 17 3.77 9 1.36 1.95 +++ +++ + + * # peak 1684 # SUP 6.94 Upper HN ILE 14 - HB3 SER 15 3.69 12 1.60 2.92 ++ * + + ++++++ + # peak 1685 # SUP 2.57 HB3 SER 15 - HN SER 49 # SUP 0.26 Upper HB2 SER 15 - HN LYS+ 17 3.59 11 1.50 2.41 ++ ++ +++ +* + + # peak 1689 # SUP 5.30 Upper QE LYS+ 11 - QD1 LEU 22 3.71 7 0.97 2.80 * + + + ++ + # peak 1744 # SUP 3.43 QD1 LEU 22 - QE LYS+ 72 # SUP 2.16 QD1 LEU 22 - HB2 TYR 97 # SUP 0.95 QE LYS+ 20 - QD1 LEU 22 # SUP 0.36 QD1 LEU 22 - HD3 ARG+ 88 # SUP 1.03 Upper HN LYS+ 17 - HA PRO 25 4.35 7 1.52 2.29 ++ + * + ++ # peak 1842 # SUP 3.83 HN LYS+ 17 - HA SER 19 # SUP 2.60 Upper QB PHE 32 - HD2 PRO 35 3.83 16 1.88 2.88 ++++*++ ++ ++ +++++ # peak 1964 # SUP 2.69 HD2 PRO 35 - HB2 PHE 92 # SUP 0.70 HB2 PHE 9 - HD2 PRO 35 # SUP 0.15 Upper HD2 PRO 33 - HD3 PRO 35 4.31 8 1.39 2.40 + +++ + * ++ # peak 1975 # SUP 3.07 HD2 PRO 33 - HB3 ASN 100 # SUP 0.21 Upper QB PHE 32 - HN LYS+ 80 4.09 13 1.83 3.64 ++ ++ ++ ++ +*+++ # peak 1994 # SUP 1.77 HN ASN 29 - QB PHE 32 # SUP 0.02 Upper HG2 PRO 33 - HD2 PRO 35 3.91 7 1.45 3.03 + ++*+ + + # peak 2020 # SUP 3.23 HG2 PRO 33 - HA2 GLY 79 # SUP 0.93 Upper QB SER 49 - HB3 TRP 50 3.51 11 1.52 2.00 +++ + + + * + +++ # peak 2330 # SUP 3.17 Upper HN ARG+ 48 - QB SER 49 4.17 6 1.38 1.77 + * + ++ + # peak 2332 # SUP 4.90 Upper HN ARG+ 48 - HB3 TRP 50 4.52 10 1.40 2.51 + +++ ++* ++ + # peak 2341 # SUP 2.43 Upper QG2 THR 51 - HA VAL 52 3.50 7 1.08 1.93 + ++ + + +* # peak 2351 # SUP 3.16 HA THR 39 - QG2 THR 51 # SUP 0.21 Upper HN TRP 50 - QG2 THR 51 3.09 13 1.58 2.29 ++ ++++ *+++ + ++ # peak 2361 # SUP 1.97 Upper QG1 VAL 52 - HA THR 64 3.79 10 1.30 3.34 ++ ++++ + +* + # peak 2397 # SUP 3.30 QG1 VAL 52 - HA ILE 85 # SUP 0.09 QG1 VAL 52 - HA LYS+ 55 # SUP 0.29 Upper HA ILE 24 - QG1 VAL 52 3.58 8 1.24 2.85 +++ *++ + + # peak 2400 # SUP 2.59 QG1 VAL 52 - HB2 TRP 67 # SUP 3.91 HB2 TRP 50 - QG1 VAL 52 # SUP 1.97 Upper QG1 VAL 61 - HA THR 64 4.07 14 2.02 4.19 ++* + + +++++ +++ + # peak 2625 # SUP 0.96 QG1 VAL 61 - HA TYR 81 # SUP 0.80 HA TRP 50 - QG1 VAL 61 # SUP 0.22 Upper HA LEU 63 - HA VAL 65 4.04 9 1.27 2.76 ++ + + + + *++ # peak 2704 # SUP 1.70 HA VAL 65 - HA VAL 94 # SUP 1.22 HA PHE 9 - HA VAL 65 # SUP 0.80 Upper HN LEU 63 - HA VAL 65 4.08 18 2.34 4.17 ++*+ +++++++++ +++++ # peak 2715 # SUP 2.29 HN GLU- 16 - HA VAL 65 # SUP 1.28 HN PHE 62 - HA VAL 65 # SUP 0.68 Upper HB2 GLN 8 - QB GLU- 68 2.81 18 3.02 4.03 ++++++++*++++ ++++ + # peak 2729 # SUP 2.27 QB GLU- 68 - HA PHE 70 # SUP 0.75 HB2 PRO 37 - QB GLU- 68 # SUP 0.46 QB GLU- 68 - HB3 ASP- 89 # SUP 0.87 Upper HB2 LYS+ 56 - QG2 THR 91 3.26 10 1.34 3.21 *++ + ++++++ # peak 3090 # SUP 2.48 HG LEU 43 - QG2 THR 91 # SUP 2.53 QG2 THR 91 - HB VAL 94 # SUP 0.14 Upper HN SER 49 - HN LYS+ 60 3.71 15 2.21 4.18 ++++++ + + +++ ++*+ # peak 830 # SUP 3.10 HN ILE 14 - HN LYS+ 60 # SUP 2.97 HN SER 15 - QG1 VAL 52 # SUP 2.31 HN SER 15 - HG2 LYS+ 56 # SUP 1.02 HN SER 15 - HG13 ILE 85 # SUP 0.35 Upper HG LEU 43 - QB SER 49 2.98 6 1.08 2.50 ++ *+ ++ # peak 2610 # SUP 2.69 HA GLU- 23 - HG LEU 43 # SUP 0.86 HG LEU 43 - HA LEU 76 # SUP 0.60 HB3 SER 15 - HG LEU 43 # SUP 0.32 QG1 VAL 52 - QG1 VAL 61 # SUP 1.06 Upper HN ILE 14 - HA LYS+ 60 3.34 10 1.77 5.19 +++ + ++ + +*+ # peak 1590 # SUP 3.81 HN ILE 14 - HA VAL 61 # SUP 2.01 HA VAL 7 - HN ILE 14 # SUP 1.84 HN ILE 14 - HA ASN 100 # SUP 0.33 QE MET 10 - HN ASN 74 # SUP 2.94 Upper HB3 LEU 43 - HN VAL 94 3.56 7 1.09 2.33 + * + + + + + # peak 2641 # SUP 4.57 QG2 VAL 65 - HN VAL 94 # SUP 0.71 HD3 LYS+ 56 - HN VAL 94 # SUP 0.30 QG1 VAL 61 - HN GLY 66 # SUP 1.86 QG1 VAL 61 - HN GLU- 68 # SUP 0.12 QG1 VAL 61 - HN TYR 97 # SUP 0.02 Upper QD1 LEU 42 - QD1 LEU 76 2.99 11 1.85 3.87 +++* ++++ ++ + # peak 1393 # SUP 2.04 QD1 LEU 42 - QD2 LEU 76 # SUP 1.06 HN ASN 74 - HA TYR 86 # SUP 1.50 HD22 ASN 75 - HA TYR 86 # SUP 0.94 Upper QD2 LEU 42 - QD1 LEU 76 3.16 8 1.47 3.78 + + ++* + + + # peak 1605 # SUP 1.85 QD2 LEU 42 - QD2 LEU 76 # SUP 1.08 QE LYS+ 11 - HN GLU- 23 # SUP 2.32 HN GLU- 23 - QE LYS+ 72 # SUP 1.78 HN SER 46 - QE LYS+ 72 # SUP 0.19 QE LYS+ 11 - HN SER 46 # SUP 0.02 Upper HB2 PRO 33 - HG13 ILE 38 3.82 6 0.92 2.41 ++ *+ + + # peak 2194 # SUP 3.70 HB2 PRO 33 - HB3 PHE 84 # SUP 0.61 HB2 PRO 33 - HB2 LEU 63 # SUP 0.09 HB2 PRO 33 - HB3 ASN 74 # SUP 0.02 HB2 LEU 42 - HN TYR 86 # SUP 2.26 HB2 LEU 42 - HN ILE 85 # SUP 1.61 Upper HN LEU 22 - HA THR 64 2.45 9 1.63 4.86 + *++ + ++ + + # peak 1913 # SUP 5.43 HN LEU 22 - HA LYS+ 55 # SUP 2.65 HN LEU 22 - HA ILE 85 # SUP 0.59 HG2 LYS+ 17 - QB GLU- 30 # SUP 1.06 QB ALA 2 - QB GLU- 30 # SUP 1.16 QB GLU- 30 - HB3 LYS+ 60 # SUP 1.10 HG2 LYS+ 17 - HD3 LYS+ 55 # SUP 0.62 QB GLU- 30 - HG2 ARG+ 88 # SUP 0.38 Upper QG1 VAL 61 - HN LYS+ 80 3.94 6 1.02 2.03 + + + * ++ # peak 896 # SUP 3.52 HN ASN 29 - QG1 VAL 61 # SUP 0.73 HB2 SER 15 - HN SER 19 # SUP 1.43 HN SER 19 - HA LYS+ 72 # SUP 1.41 Upper QG2 VAL 61 - HN LYS+ 80 3.42 8 1.24 2.92 + + +++ +* + # peak 1549 # SUP 3.16 HN ASN 29 - QG2 VAL 61 # SUP 1.89 HN THR 64 - HN TYR 81 # SUP 2.59 HN GLY 27 - HN TYR 81 # SUP 1.60 HN MET 10 - HN TYR 81 # SUP 1.19 HN PHE 13 - HN TYR 81 # SUP 0.85 HN ARG+ 53 - HN TYR 81 # SUP 0.74 Upper QD1 LEU 43 - HE2 LYS+ 56 3.07 10 1.67 3.25 ++ + * + ++ ++ + # peak 750 # SUP 2.93 QD1 LEU 43 - HB3 TYR 81 # SUP 1.97 HB3 PHE 13 - QD1 LEU 43 # SUP 0.71 HN PHE 9 - QD1 LEU 26 # SUP 0.75 HN PHE 9 - QD2 LEU 26 # SUP 1.24 Upper QG1 VAL 52 - HA TRP 67 3.32 6 1.00 2.36 * + + + + + # peak 3107 # SUP 3.68 QG1 VAL 52 - HB THR 64 # SUP 2.71 HA GLU- 6 - QG1 VAL 52 # SUP 1.14 QG1 VAL 52 - HA1 GLY 98 # SUP 0.09 HN PHE 32 - HB3 PHE 92 # SUP 1.31 Upper HN SER 49 - QD LYS+ 60 3.28 13 1.80 4.52 +++*++ ++++ + ++ # peak 3012 # SUP 2.17 HG LEU 26 - HN SER 49 # SUP 1.91 HB2 GLU- 23 - HN SER 49 # SUP 1.07 HG2 PRO 25 - HN SER 49 # SUP 0.55 QB GLU- 30 - HN SER 49 # SUP 0.31 HN SER 49 - HD3 LYS+ 55 # SUP 0.18 HB2 ASN 75 - QG2 ILE 85 # SUP 1.52 HB2 TYR 31 - QG2 ILE 85 # SUP 0.97 QG2 ILE 14 - HB2 ASN 75 # SUP 0.66 Upper HB2 LYS+ 55 - QB PHE 62 3.66 7 0.71 2.54 + + +++ + * # peak 2903 # SUP 1.31 HB2 LYS+ 55 - HB2 ARG+ 90 # SUP 1.00 HB2 LYS+ 55 - HG2 GLU- 68 # SUP 0.38 HN LYS+ 17 - QD2 LEU 76 # SUP 2.15 Upper HD22 ASN 29 - HB3 LEU 76 3.89 15 2.01 2.96 +++ ++ ++++++ ++ *+ # peak 1420 # SUP 2.93 HN LYS+ 17 - HN LEU 76 # SUP 2.44 Upper HD22 ASN 29 - HB2 LEU 76 3.49 9 1.51 3.32 + + + + + +*++ # peak 2897 # SUP 3.68 HN LYS+ 17 - QD1 LEU 76 # SUP 1.50 Upper HD22 ASN 29 - HA LEU 76 2.95 8 1.35 3.41 + + + +* + ++ # peak 2437 # SUP 3.67 QG GLU- 16 - QE MET 54 # SUP 1.53 QE MET 54 - QG GLU- 59 # SUP 0.48 HB VAL 40 - QE MET 54 # SUP 0.79 Upper HB2 LYS+ 56 - QG2 VAL 71 2.97 8 1.33 4.08 * + ++ +++ + # peak 2901 # SUP 3.79 QD1 LEU 43 - HB2 LYS+ 56 # SUP 1.87 HD22 ASN 29 - QD2 LEU 76 # SUP 2.93 Upper HD22 ASN 29 - QD1 LEU 76 3.21 9 1.44 3.18 + + ++ +*++ + # peak 2394 # SUP 2.93 HA1 GLY 5 - QG2 VAL 52 # SUP 1.76 HB2 SER 15 - QG2 VAL 52 # SUP 2.13 QG2 VAL 52 - HA LYS+ 72 # SUP 1.11 Upper HN LEU 22 - HB2 LYS+ 56 2.88 6 1.14 2.67 + * + ++ + # peak 1814 # SUP 2.70 HN LEU 22 - HG LEU 43 # SUP 1.77 QD LYS+ 11 - HN LEU 22 # SUP 1.54 QB PRO 12 - HN LEU 22 # SUP 1.04 HN LEU 22 - HB2 LEU 43 # SUP 0.72 HN LEU 22 - HB VAL 94 # SUP 0.33 HN LEU 22 - HB ILE 96 # SUP 0.30 HG13 ILE 24 - QG1 VAL 52 # SUP 2.10 Upper HD22 ASN 29 - HG LEU 76 2.88 13 2.17 3.86 + +++ + ++++++ *+ # peak 1814 # SUP 2.93 HG13 ILE 24 - QG1 VAL 52 # SUP 2.10 Upper HB3 ARG+ 53 - HN LEU 63 3.22 9 1.26 2.86 + + + + + ++ + * # peak 2066 # SUP 0.97 HB3 ARG+ 53 - HN VAL 65 # SUP 1.24 HN GLU- 16 - HB3 ARG+ 53 # SUP 0.52 HN ASP- 41 - HB3 ARG+ 53 # SUP 0.38 QG2 ILE 38 - HA THR 64 # SUP 2.07 QG2 ILE 38 - HA LYS+ 55 # SUP 0.45 QG2 ILE 38 - HA ILE 85 # SUP 0.20 Upper HE2 LYS+ 56 - HN LEU 76 3.45 7 1.29 2.78 + + + +*+ + # peak 1497 # SUP 1.70 HN LEU 76 - HB3 TYR 81 # SUP 0.22 HB3 PHE 13 - HN LEU 76 # SUP 0.09 HB3 ASP- 41 - HN LEU 76 # SUP 0.22 HN ILE 14 - HN ASP- 78 # SUP 1.69 HN SER 49 - HN ASP- 78 # SUP 0.27 Upper HN SER 21 - HA TYR 81 3.52 10 1.72 4.25 + + +++* + +++ # peak 1395 # SUP 1.88 HN SER 21 - HA TRP 50 # SUP 2.00 HN SER 21 - HA THR 64 # SUP 2.43 HN VAL 71 - HA TYR 86 # SUP 3.45 Upper HN LYS+ 60 - QG1 VAL 71 2.51 6 1.17 2.12 +++* + + # peak 2388 # SUP 1.46 QG1 VAL 71 - HN LEU 76 # SUP 2.75 HN THR 39 - QG1 VAL 71 # SUP 0.36 HN TYR 31 - QG1 VAL 71 # SUP 0.08 QG2 VAL 52 - QG1 ILE 96 # SUP 1.04 QG2 VAL 52 - QG1 VAL 61 # SUP 1.78 Upper HA THR 4 - HA TYR 81 3.40 8 1.25 2.98 ++ *+ ++++ # peak 2973 # SUP 2.21 HA THR 4 - HA TRP 50 # SUP 1.96 HA THR 4 - HA THR 64 # SUP 1.22 HN LEU 43 - HB3 LEU 82 # SUP 2.73 Upper HG3 MET 10 - HA VAL 40 3.51 9 1.26 2.55 + + +* +++ + + # peak 1472 # SUP 0.95 HG3 MET 10 - HA LYS+ 56 # SUP 1.40 HG3 MET 10 - HA1 GLY 66 # SUP 1.53 HG3 MET 10 - HA LYS+ 80 # SUP 1.25 HN ASN 75 - QD2 LEU 82 # SUP 1.87 HG3 LYS+ 56 - HN ASN 75 # SUP 1.27 QG2 ILE 14 - HN ASN 75 # SUP 0.65 HN ASN 75 - QG2 ILE 85 # SUP 0.83 QG2 VAL 52 - HN ASN 75 # SUP 0.14 Upper HB2 GLU- 23 - HG2 GLU- 68 3.17 8 1.39 3.77 + + +++ + +* # peak 1598 # SUP 1.75 HD3 LYS+ 55 - HG2 GLU- 68 # SUP 1.35 HG LEU 26 - HG2 GLU- 68 # SUP 0.88 QD LYS+ 60 - HG2 GLU- 68 # SUP 0.75 QB GLU- 30 - HG2 GLU- 68 # SUP 0.59 HG2 PRO 25 - HG2 GLU- 68 # SUP 0.48 HB3 LYS+ 55 - HG2 GLU- 68 # SUP 0.82 HN LEU 43 - HA LEU 82 # SUP 2.29 HA LYS+ 11 - HN LEU 43 # SUP 0.75 Upper HA PRO 33 - HN ILE 38 3.24 10 1.22 2.25 + +++++ + + * + # peak 1116 # SUP 2.51 HN SER 19 - HA PRO 33 # SUP 1.58 HN GLU- 6 - HA PRO 33 # SUP 0.78 HN SER 21 - HA PRO 33 # SUP 0.87 HG13 ILE 24 - HN LEU 42 # SUP 1.06 HN LEU 42 - QG2 VAL 61 # SUP 0.55 HN LEU 42 - HB2 LEU 76 # SUP 0.40 QD1 ILE 14 - HN LEU 42 # SUP 0.29 Upper HA PRO 33 - HN ILE 38 3.24 6 0.84 2.24 * ++ ++ + # peak 1184 # SUP 2.51 HN SER 19 - HA PRO 33 # SUP 1.58 HN GLU- 6 - HA PRO 33 # SUP 0.78 HN SER 21 - HA PRO 33 # SUP 0.87 HN VAL 40 - HN VAL 52 # SUP 2.91 Upper HG13 ILE 24 - HN LEU 42 3.63 6 0.94 2.77 + *+ + ++ # peak 1184 # SUP 1.06 HN LEU 42 - QG2 VAL 61 # SUP 0.55 HN LEU 42 - HB2 LEU 76 # SUP 0.40 QD1 ILE 14 - HN LEU 42 # SUP 0.29 HN VAL 40 - HN VAL 52 # SUP 2.91 Upper HE21 GLN 8 - HE2 LYS+ 56 3.70 6 1.18 3.65 + + * + + + # peak 1629 # SUP 1.06 HE21 GLN 8 - HB3 PHE 13 # SUP 0.10 HG3 MET 1 - HE21 GLN 8 # SUP 0.02 HE21 GLN 8 - HB3 TYR 81 # SUP 0.02 HA ILE 14 - HA ASP- 78 # SUP 0.21 HA ILE 14 - HA TYR 97 # SUP 0.11 Upper HA VAL 71 - HB3 LEU 76 3.36 8 1.20 2.80 + + ++ + ++* # peak 3250 # SUP 2.22 HN ASP- 3 - HB ILE 96 # SUP 2.66 Upper HG LEU 42 - HN TYR 93 3.48 8 1.26 2.63 + ++++ + * + # peak 3255 # SUP 2.94 QE MET 10 - HN TYR 93 # SUP 2.09 HG2 ARG+ 53 - HN TYR 93 # SUP 0.85 HB ILE 24 - HN TYR 93 # SUP 0.27 HD3 PRO 25 - HN TYR 93 # SUP 0.33 HN ASP- 3 - QD1 ILE 96 # SUP 3.82 Upper HB2 GLU- 23 - HG3 GLU- 68 3.56 7 1.05 2.47 + + +* + ++ # peak 1556 # SUP 2.02 QD LYS+ 60 - HG3 GLU- 68 # SUP 0.89 HG LEU 26 - HG3 GLU- 68 # SUP 0.66 HD3 LYS+ 55 - HG3 GLU- 68 # SUP 0.68 QB GLU- 30 - HG3 GLU- 68 # SUP 0.56 HN GLN 83 - HN ILE 95 # SUP 0.75 HN THR 51 - HN GLN 83 # SUP 0.29 Upper HN PHE 28 - HB3 ASN 69 3.23 8 1.28 3.44 + ++* + + ++ # peak 1712 # SUP 0.75 HN PHE 28 - HB2 TYR 97 # SUP 0.17 HN PHE 28 - QE LYS+ 72 # SUP 0.02 QE LYS+ 11 - HN PHE 28 # SUP 0.02 QE LYS+ 20 - HN PHE 28 # SUP 0.02 HB3 LYS+ 20 - HN THR 39 # SUP 0.55 HB3 LYS+ 17 - HN LEU 76 # SUP 1.31 HB3 LYS+ 17 - HN GLU- 30 # SUP 0.54 HB3 LYS+ 20 - HN GLU- 30 # SUP 0.08 HB3 LYS+ 20 - HN TYR 31 # SUP 0.02 HB3 LYS+ 20 - HN LYS+ 60 # SUP 0.02 HB3 LYS+ 20 - HN LEU 76 # SUP 0.02 Upper HB2 PHE 28 - HD22 ASN 69 3.41 11 1.50 3.38 ++ + *++ + ++ ++ # peak 2230 # SUP 2.48 HB3 LEU 43 - HA TYR 93 # SUP 2.05 HB3 LEU 43 - HA PHE 62 # SUP 0.69 HB3 LEU 43 - HA VAL 52 # SUP 0.15 Upper HB3 PHE 28 - HD22 ASN 69 3.50 10 1.42 2.53 + +++ + + +*++ # peak 1269 # SUP 3.14 HN VAL 61 - QG2 VAL 65 # SUP 0.62 QG2 ILE 38 - HN VAL 61 # SUP 0.99 HB3 LEU 43 - HN VAL 61 # SUP 0.20 HG3 ARG+ 48 - HN VAL 61 # SUP 0.02 HN VAL 61 - HG3 ARG+ 88 # SUP 0.02 Upper HA THR 4 - HN MET 54 3.31 6 0.94 1.85 + ++ ++ * # peak 1539 # SUP 1.37 HB THR 4 - HN MET 54 # SUP 1.56 HA ILE 38 - HN MET 54 # SUP 0.59 HA1 GLY 47 - HN MET 54 # SUP 0.91 HA ILE 14 - HN MET 54 # SUP 0.32 HA PRO 33 - HN MET 54 # SUP 0.24 QG2 VAL 7 - HE ARG+ 90 # SUP 3.10 Upper HN ILE 85 - QG2 VAL 94 3.79 6 0.89 2.59 ++ +* + + # peak 3238 # SUP 2.51 QD1 LEU 22 - HN ILE 85 # SUP 0.60 HA ASN 74 - QD1 ILE 96 # SUP 1.50 HA VAL 61 - QD1 ILE 96 # SUP 1.28 HA LYS+ 60 - QD1 ILE 96 # SUP 1.28 HA TYR 31 - QD1 ILE 96 # SUP 0.75 HA VAL 7 - QD1 ILE 96 # SUP 0.36 Angle PHI VAL 7 213.00 271.00 7 9.38 39.15 * + + + + ++ Angle PSI VAL 7 141.00 161.00 17 24.68 60.37 +++ * +++++++++++++ Angle PHI GLN 8 224.00 260.00 13 9.93 33.27 + ++* ++ ++++ +++ Angle PSI GLN 8 146.00 172.00 13 16.69 59.76 * ++++++++++ + + Angle PHI PHE 9 190.00 234.00 7 7.59 39.68 + + + * + ++ Angle PSI PHE 9 150.00 170.00 16 35.24 114.93 +++++ +++++ +*+ +++ Angle PHI MET 10 222.00 256.00 16 22.30 66.40 + + +++ +++++*++ +++ Angle PSI MET 10 134.00 158.00 17 35.25 69.21 + + + ++++++++*+++++ Angle PHI LYS+ 11 206.00 236.00 15 19.80 50.55 +++ + *++ +++++ + ++ Angle PSI LYS+ 11 131.00 159.00 13 17.97 52.53 +++ ++ +++*+ + ++ Angle PSI PRO 12 134.00 146.00 17 17.88 43.39 +++++* +++++ ++++++ Angle PHI PHE 13 227.00 293.00 15 21.46 77.76 ++++ ++ *+ +++++++ Angle PSI PHE 13 119.00 139.00 15 22.23 50.16 +++++ ++ +* ++ ++++ Angle PHI ILE 14 232.00 270.00 14 26.74 94.43 ++++ +* +++ ++ +++ Angle PSI ILE 14 90.00 142.00 16 18.41 55.63 +++++ ++ ++++++* ++ Angle PHI SER 15 286.00 306.00 8 8.12 41.56 + + + ++* + + Angle PSI SER 15 323.00 349.00 7 5.82 31.86 ++ +++ * + Angle PHI GLU- 16 277.00 299.00 16 20.84 74.60 ++ ++++++ +++*+++ + Angle PSI GLU- 16 316.00 342.00 6 4.94 29.88 + ++ + +* Angle PHI LYS+ 17 250.00 290.00 12 17.88 54.27 +*++ + ++ +++ ++ Angle PSI LYS+ 17 320.00 0.00 6 4.14 21.01 * ++ + ++ Angle PHI SER 19 286.00 306.00 19 19.59 50.34 +++*+++++++++ ++++++ Angle PSI SER 19 315.00 343.00 12 13.03 42.57 ++ + + *++ +++ ++ Angle PHI SER 21 200.00 268.00 11 11.32 28.54 + ++++ +*+ ++ + Angle PSI SER 21 142.00 168.00 19 42.51 86.01 ++++++ +*+++++++++++ Angle PHI LEU 22 221.00 273.00 14 20.88 81.23 ++ ++++ *++ ++ +++ Angle PSI LEU 22 114.00 144.00 12 23.37 85.13 ++*+ +++ +++ + + Angle PHI GLU- 23 242.00 288.00 11 18.96 99.93 + +* + ++ ++ ++ + Angle PSI GLU- 23 109.00 131.00 15 15.89 58.57 ++++ +++++++*++ + Angle PHI ILE 24 247.00 301.00 13 23.00 80.54 ++ +* ++ ++++ +++ Angle PSI ILE 24 110.00 132.00 16 24.95 65.63 ++ ++++ ++ ++++*+++ Angle PSI PRO 25 134.00 158.00 12 10.31 31.54 + +++ +++ *+ +++ Angle PHI LEU 26 286.00 310.00 11 8.36 17.75 * +++ + ++++++ Angle PSI LEU 26 313.00 337.00 7 5.08 29.72 + + + * ++ + Angle PHI GLY 27 283.00 303.00 8 4.63 17.08 ++ ++ + *+ + Angle PHI PHE 28 272.00 306.00 12 9.88 31.98 +++++ + + + + +*+ Angle PHI ASN 29 284.00 304.00 14 8.70 20.87 +++ + ++++ +*+ +++ Angle PSI ASN 29 314.00 336.00 10 9.50 38.36 ++ + + + *+ ++ + Angle PHI GLU- 30 281.00 305.00 13 8.72 22.51 ++ ++ ++ ++*+ +++ Angle PSI GLU- 30 314.00 348.00 9 8.92 64.81 + + + + ++ * ++ Angle PHI TYR 31 253.00 291.00 7 7.38 54.72 ++ + + + * + Angle PSI TYR 31 333.00 9.00 8 9.06 41.38 + + + +++ * + Angle PSI PRO 33 137.00 161.00 19 66.78 111.65 +++++++ +++++++++*++ Angle PHI ALA 34 211.00 263.00 20 37.92 112.54 ++++++++++++++*+++++ Angle PSI ALA 34 132.00 160.00 20 120.97 154.15 +++++++++++++*++++++ Angle PSI PRO 35 131.00 155.00 20 110.22 147.94 +++++++++++++*++++++ Angle PSI PHE 36 109.00 147.00 20 87.59 100.35 +++++++++++*++++++++ Angle PSI PRO 37 137.00 159.00 19 53.32 70.43 ++++++++++++++ +*+++ Angle PHI THR 39 206.00 248.00 10 12.80 41.23 + ++++ +++ * + Angle PSI THR 39 152.00 178.00 18 28.00 126.59 ++++++*++++ ++++++ + Angle PHI VAL 40 212.00 240.00 10 12.77 51.11 + + + +++++* + Angle PSI VAL 40 140.00 162.00 17 25.09 67.66 ++++++ ++++++*++ ++ Angle PHI ASP- 41 218.00 250.00 13 22.68 85.73 ++++ +++ + + ++* + Angle PSI ASP- 41 126.00 160.00 11 15.63 79.17 + ++ + + ++* +++ Angle PHI LEU 42 218.00 250.00 13 16.54 60.04 +++++ *+ + ++++ + Angle PSI LEU 42 121.00 157.00 14 18.09 58.02 +++++ ++ + + *+++ + Angle PHI LEU 43 234.00 258.00 13 22.72 72.00 ++++++ ++ +++ *+ Angle PSI LEU 43 139.00 169.00 10 8.15 30.46 +++ ++* + + ++ Angle PHI ASP- 44 208.00 246.00 9 5.48 19.22 ++ + +*++ ++ Angle PSI ASP- 44 137.00 167.00 12 5.31 11.79 ++ + ++ ++ ++ + +* Angle PHI ARG+ 48 271.00 299.00 19 33.37 66.80 ++++++++ ++*++++++++ Angle PSI ARG+ 48 137.00 157.00 17 32.51 75.11 + ++ ++++ +++++*++++ Angle PHI SER 49 204.00 246.00 16 19.20 47.34 +++++++++ *++++++ Angle PSI SER 49 137.00 161.00 20 24.85 65.85 ++++++++*+++++++++++ Angle PHI TRP 50 209.00 259.00 13 11.75 49.57 + + + * +++++++ ++ Angle PSI TRP 50 116.00 142.00 19 25.28 47.70 +++ +++*++++++++++++ Angle PHI THR 51 246.00 274.00 15 20.31 62.32 + +++++ ++ ++++*++ Angle PSI THR 51 115.00 135.00 10 9.18 36.57 ++ * ++ + ++ ++ Angle PHI VAL 52 235.00 257.00 14 14.06 35.82 +++ + ++++*++ + ++ Angle PSI VAL 52 119.00 155.00 9 9.80 44.90 + +* ++++ + + Angle PHI ARG+ 53 211.00 257.00 12 17.66 63.54 +++ +++ + ++ ++* Angle PSI ARG+ 53 121.00 153.00 18 27.78 69.77 +++++++++++++*++++ Angle PHI MET 54 223.00 249.00 18 27.15 58.37 ++++++++* +++++++++ Angle PSI MET 54 122.00 158.00 16 30.08 119.26 +++ +++++* ++ +++++ Angle PHI LYS+ 55 208.00 238.00 15 17.98 54.19 + +*++++ +++++ +++ Angle PSI LYS+ 55 126.00 160.00 12 17.08 50.06 + ++ + *++++ + + + Angle PHI LYS+ 56 241.00 267.00 12 12.22 43.64 ++++ ++*+++ + + Angle PSI LYS+ 56 108.00 128.00 16 22.32 58.31 ++++++ + +*+ ++++ ++ Angle PHI ARG+ 57 213.00 287.00 9 9.95 48.93 *+ + + + ++++ Angle PSI ARG+ 57 99.00 131.00 14 20.42 47.45 + ++ ++++++*++++ Angle PHI GLU- 59 249.00 269.00 13 13.10 51.08 ++ +++++ *+++ + + Angle PSI GLU- 59 320.00 2.00 11 6.86 22.87 ++ ++++ + + +*+ Angle PSI LYS+ 60 130.00 170.00 10 9.43 33.62 ++ +++ +* ++ + Angle PHI VAL 61 226.00 274.00 8 8.45 40.75 + *+++ ++ + Angle PSI VAL 61 122.00 148.00 12 10.81 50.76 + ++ + ++++*+ + + Angle PHI PHE 62 219.00 251.00 10 11.95 36.68 + ++ + ++ +++* Angle PSI PHE 62 133.00 161.00 16 37.37 116.93 ++ +++++++*++++++ Angle PHI LEU 63 258.00 278.00 15 24.18 56.90 ++ ++++*+ ++ + ++++ Angle PSI LEU 63 104.00 142.00 17 36.37 145.61 +++ ++ + ++++++*++++ Angle PHI VAL 65 277.00 303.00 19 32.77 90.78 +++++++ +++++++*++++ Angle PSI VAL 65 123.00 143.00 13 15.62 58.37 ++++ + * + ++++ ++ Angle PHI TRP 67 288.00 308.00 12 12.26 39.54 + + ++ +++++* ++ Angle PSI TRP 67 312.00 342.00 13 18.58 61.83 ++ ++++ ++ ++ * ++ Angle PHI GLU- 68 287.00 307.00 18 29.99 94.27 ++ +++++ *++++++++++ Angle PHI ASN 69 283.00 303.00 18 23.07 47.51 +++++++++++++++ +*+ Angle PHI PHE 70 287.10 307.10 11 14.07 104.77 + ++ *++ +++ ++ Angle PHI VAL 71 289.00 309.00 15 13.28 47.15 + ++++* +++++++++ Angle PSI VAL 71 306.00 326.00 10 5.75 26.26 ++ + +*+ + + ++ Angle PHI LYS+ 72 290.00 310.00 17 18.93 86.13 +++++ +++++ ++++ *++ Angle PSI LYS+ 72 312.00 332.00 11 11.96 43.44 +++ + ++ +*+++ Angle PHI ASP- 73 283.00 303.00 12 15.17 41.59 +++++ +++ *+ ++ Angle PSI ASP- 73 321.00 341.00 15 18.95 43.25 +++ ++ + ++++++++* Angle PHI ASN 74 255.00 275.00 12 7.85 17.91 + *+ ++++ + + + ++ Angle PSI ASN 74 340.00 14.00 13 12.24 41.49 + ++ + ++++ + +++ * Angle PHI LEU 76 50.00 70.00 17 27.96 57.82 ++ ++ *++++++++++++ Angle PSI LEU 76 7.00 49.00 18 29.17 81.15 +++++++*++++ ++ ++++ Angle PHI GLU- 77 217.00 253.00 16 24.01 71.17 +++ ++*++++ + +++ ++ Angle PSI GLU- 77 150.00 170.00 11 13.09 40.76 +*+ ++++ ++ + + Angle PHI ASP- 78 273.00 307.00 16 19.11 61.64 + ++++ ++++*++++++ Angle PSI ASP- 78 121.00 141.00 12 15.38 52.64 + ++ ++++*++++ Angle PHI LYS+ 80 239.00 279.00 8 8.87 36.77 * + + + ++++ Angle PSI LYS+ 80 135.00 163.00 11 12.33 39.17 ++ +++ +++ * ++ Angle PHI TYR 81 221.00 267.00 11 9.92 40.08 + * +++++ + + + + Angle PSI TYR 81 130.00 158.00 15 18.33 70.47 +++++ +++ *++++ + + Angle PHI LEU 82 225.00 249.00 13 14.38 66.52 ++++ ++ *+ ++++ + Angle PSI LEU 82 123.00 155.00 11 14.78 75.06 ++ *+ + +++ + ++ Angle PHI GLN 83 212.00 248.00 9 7.45 40.42 ++ + + + +++ * Angle PSI GLN 83 125.00 145.00 16 26.99 86.77 +++++ ++ ++++* ++++ Angle PHI PHE 84 232.00 258.00 18 27.87 58.76 +*+++ +++++ ++++++++ Angle PSI PHE 84 118.00 138.00 19 22.39 52.22 +++ +++++*++++++++++ Angle PHI ILE 85 234.00 262.00 13 16.28 49.34 ++ ++++++++ + * + Angle PSI ILE 85 116.00 136.00 10 13.42 60.11 +++++ *+ ++ + Angle PHI TYR 86 233.00 253.00 15 14.77 47.15 ++ + ++ +++++*++ + + Angle PSI TYR 86 125.00 157.00 18 16.85 47.16 +++++++++++ ++ +++*+ Angle PHI ARG+ 90 224.00 264.00 7 5.01 28.98 * + + + + ++ Angle PSI ARG+ 90 109.00 147.00 20 31.53 48.08 +++++*++++++++++++++ Angle PHI THR 91 224.00 256.00 18 19.29 45.84 *++++++++++ +++ ++++ Angle PSI THR 91 118.00 140.00 18 23.58 42.95 +++ ++ ++++++++++*++ Angle PHI PHE 92 232.00 254.00 11 15.61 63.71 ++*+ ++++ + ++ Angle PSI PHE 92 123.00 155.00 15 24.09 77.72 ++++* +++++ + ++++ Angle PHI TYR 93 236.00 268.00 9 12.33 79.70 + + ++ + + +*+ Angle PSI TYR 93 114.00 136.00 15 24.84 69.86 ++ +++ + ++++ *++++ Angle PHI VAL 94 223.00 261.00 11 13.41 70.14 +++*++ + + + + + Angle PSI VAL 94 118.00 156.00 12 13.66 37.88 ++ *++++++++ + Angle PHI ILE 95 214.00 254.00 12 8.77 29.20 +++ ++ + +++++* Angle PSI ILE 95 117.00 143.00 11 9.75 43.61 + +++ *+ + ++++ Angle PHI ILE 96 242.00 266.00 10 6.44 29.44 + + + ++++ +*+ Angle PSI ILE 96 114.00 140.00 6 5.28 27.00 ++ ++ * + 79 violated distance constraints. 138 violated angle constraints. RMSDs for residues 1..102: Average backbone RMSD to mean : 6.32 +/- 0.75 A (5.13..8.05 A) Average heavy atom RMSD to mean : 7.04 +/- 0.74 A (5.88..8.80 A)