Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 37.68 71 33.3 1.23 30 26.7 0.50 35 471.4 35.24 2 40.07 91 37.2 1.55 25 26.2 0.57 40 559.8 28.85 3 41.28 97 38.2 1.14 33 28.2 0.49 40 582.5 27.93 4 41.64 96 43.9 1.65 29 26.1 0.42 25 402.3 26.98 5 41.96 89 38.4 1.41 34 27.4 0.62 38 532.1 31.70 6 42.02 108 42.5 1.21 33 27.4 0.47 29 446.3 28.98 7 42.47 87 37.3 1.54 34 27.1 0.50 24 457.6 37.67 8 43.91 99 43.8 1.47 39 28.8 0.62 21 344.6 27.79 9 44.91 96 42.0 1.20 31 27.5 0.47 39 538.9 31.68 10 45.36 89 40.2 1.34 30 28.3 0.61 37 566.8 35.57 11 45.37 89 40.7 1.36 46 32.7 0.50 33 484.5 25.61 12 45.57 77 38.9 1.43 42 30.9 0.56 25 435.2 31.26 13 46.31 85 39.8 1.29 38 30.9 0.65 30 488.5 29.02 14 46.84 90 40.5 1.68 40 31.5 0.53 27 435.2 38.79 15 46.91 84 39.9 1.28 35 27.9 0.51 27 481.3 35.80 16 47.43 106 40.2 1.43 24 25.7 0.43 34 578.4 56.01 17 47.64 86 38.6 1.33 38 32.8 0.55 33 526.9 33.39 18 48.47 79 40.5 1.59 43 30.5 0.51 34 502.6 30.62 19 48.48 89 40.7 1.81 36 31.7 0.66 24 404.0 31.06 20 48.94 99 44.1 1.30 33 31.6 0.62 37 552.9 34.50 Ave 44.66 90 40.0 1.41 35 29.0 0.54 32 489.6 32.92 +/- 3.07 9 2.5 0.17 6 2.3 0.07 6 64.2 6.39 Min 37.68 71 33.3 1.14 24 25.7 0.42 21 344.6 25.61 Max 48.94 108 44.1 1.81 46 32.8 0.66 40 582.5 56.01 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 HG2 LYS+ 78 - HN ASP- 82 4.37 11 0.21 0.82 + +++ ++ +*+ ++ # peak 101 # SUP 0.87 QG1 VAL 47 - HE3 TRP 51 # SUP 0.63 QG2 VAL 47 - HE3 TRP 51 # SUP 1.14 Upper HA LYS+ 78 - QG2 THR 79 3.91 6 0.13 0.73 + +++ + * # peak 108 # SUP 1.31 HA ASN 76 - QG2 THR 79 # SUP 0.75 Upper HA ILE 48 - QG2 VAL 62 4.28 9 0.16 0.54 ++ ++* + +++ # peak 116 # SUP 1.98 Upper HE21 GLN 16 - QB ALA 103 4.80 8 0.30 1.68 + + + ++*++ # peak 167 # SUP 1.03 Upper HD3 PRO 52 - QG2 THR 96 4.02 18 0.56 1.29 + +++++++++++*+++++ # peak 172 # SUP 2.55 HD3 PRO 52 - QG2 THR 95 # SUP 3.70 Upper HA LEU 17 - QB ALA 103 4.00 7 0.14 0.87 ++ * + + + + # peak 173 # SUP 1.89 HD3 PRO 52 - QB ALA 103 # SUP 2.15 HA VAL 73 - QB ALA 103 # SUP 0.85 Upper HD3 PRO 52 - QB ALA 103 4.10 12 0.33 1.18 ++ ++*++++++ + # peak 187 # SUP 2.15 QB ALA 103 - HA VAL 105 # SUP 0.67 HA ARG+ 53 - QB ALA 103 # SUP 0.93 Upper HA VAL 73 - HN VAL 94 3.70 12 0.30 1.23 *+ + +++ +++ + ++ # peak 287 # SUP 4.54 Upper HD3 PRO 52 - HA VAL 73 4.04 16 0.42 1.05 +++++ *+++ ++ +++++ # peak 301 # SUP 4.20 HA VAL 73 - HB3 GLU- 75 # SUP 1.61 HA VAL 73 - HG2 PRO 104 # SUP 1.15 HG2 GLN 16 - HA VAL 73 # SUP 1.69 HA VAL 73 - HB3 PRO 104 # SUP 1.40 Upper HD2 PRO 86 - HB2 SER 88 4.51 7 0.09 0.39 + +++ + + * # peak 380 # SUP 2.75 HB2 SER 85 - HB2 SER 88 # SUP 1.02 Upper HD3 PRO 52 - HA VAL 73 5.05 11 0.32 0.97 + + + +++*+ +++ # peak 384 # SUP 4.20 HD2 PRO 52 - HA VAL 73 # SUP 0.75 Upper HD3 PRO 52 - HA VAL 94 3.65 16 0.54 1.24 +++ +++++++++++ + * # peak 526 # SUP 3.17 HA VAL 73 - HA VAL 94 # SUP 2.54 Upper HA VAL 73 - QB ALA 103 3.75 8 0.19 0.79 + ++ + + + +* # peak 587 # SUP 0.85 HD3 PRO 52 - QB ALA 103 # SUP 2.15 HA GLU- 18 - QB ALA 103 # SUP 0.28 HA PRO 52 - QB ALA 103 # SUP 1.27 Upper HE22 GLN 16 - QG2 ILE 101 4.59 6 0.11 0.83 ++ + + * + # peak 751 # SUP 1.80 Upper HD3 PRO 52 - QG2 ILE 101 4.83 8 0.14 0.55 + +++ ++*+ # peak 759 # SUP 2.62 HA GLU- 75 - QG2 ILE 101 # SUP 0.54 HA VAL 73 - QG2 ILE 101 # SUP 0.54 Upper HD3 PRO 52 - QG2 ILE 101 4.61 16 0.45 1.13 + ++ +++++++ +++*++ # peak 760 # SUP 2.62 Upper HB VAL 99 - QG2 ILE 100 3.75 11 0.26 0.94 +* ++ + ++++ ++ # peak 781 # SUP 0.96 Upper HD3 PRO 52 - HA ARG+ 53 3.94 20 0.67 1.21 +++++*++++++++++++++ # peak 938 # SUP 3.99 HA ARG+ 53 - HB3 GLU- 54 # SUP 1.68 Upper QG2 ILE 48 - HB3 LEU 67 4.45 8 0.13 0.40 * + + + + +++ # peak 955 # SUP 3.01 Upper QG1 VAL 13 - HE21 GLN 16 4.97 15 0.24 0.54 +++*+ +++ ++++++ + # peak 977 # SUP 0.64 Upper HA2 GLY 26 - QD1 ILE 29 4.40 8 0.17 0.65 +*+++ + ++ # peak 980 # SUP 1.06 HA1 GLY 26 - QD1 ILE 29 # SUP 0.15 Upper HA SER 85 - HB2 PRO 86 3.89 20 0.57 0.77 +++++++++++++*++++++ # peak 991 # SUP 2.94 HA SER 85 - HB3 PRO 86 # SUP 4.32 HA GLU- 56 - HA1 GLY 58 # SUP 2.03 Upper HE21 GLN 16 - HA GLU- 18 4.84 11 0.18 0.68 + ++ *++ + +++ + # peak 1009 # SUP 0.71 HA GLU- 18 - QE PHE 34 # SUP 1.37 HE21 GLN 16 - HA GLU- 75 # SUP 1.06 HA GLU- 18 - HZ PHE 34 # SUP 0.82 Upper HA SER 85 - HA PRO 86 3.54 20 0.76 0.82 ++++*+++++++++++++++ # peak 1014 # SUP 2.22 HA VAL 73 - HA GLU- 75 # SUP 2.23 HD3 PRO 52 - HA GLU- 75 # SUP 1.83 Upper HB2 PRO 59 - HA LYS+ 60 3.92 7 0.10 0.35 ++ + +*+ + # peak 1101 # SUP 2.47 HB3 PRO 59 - HA LYS+ 60 # SUP 2.42 HA LYS+ 60 - HB2 LYS+ 66 # SUP 1.04 Upper HD3 PRO 52 - QD1 ILE 68 5.01 8 0.22 1.08 + ++ + ++*+ # peak 1113 # SUP 2.77 Upper HB3 GLU- 18 - QD1 ILE 19 3.54 8 0.13 0.74 ++ * + ++ + + # peak 1114 # SUP 2.40 HB2 GLU- 18 - QD1 ILE 19 # SUP 2.94 Upper QD1 ILE 48 - HN THR 61 4.85 7 0.09 0.41 + + + + + + * # peak 1129 # SUP 1.17 QD1 ILE 48 - HN GLU- 64 # SUP 0.02 Upper QD1 ILE 48 - HB3 LEU 67 3.69 8 0.10 0.35 + +++ + + +* # peak 1153 # SUP 2.82 Upper HN GLU- 10 - HA ALA 11 4.32 20 0.54 0.57 +++++++*++++++++++++ # peak 1231 # SUP 1.84 Upper HZ3 TRP 51 - QD1 ILE 101 5.14 7 0.16 0.84 + ++ *++ + # peak 1261 # SUP 1.65 Upper QD1 ILE 101 - HA GLN 102 4.37 11 0.24 0.90 + ++ ++ ++ *+++ # peak 1262 # SUP 2.30 HA HIS+ 98 - QD1 ILE 101 # SUP 1.08 Upper HD3 PRO 52 - QD1 ILE 101 4.73 6 0.10 0.74 + + +*++ # peak 1268 # SUP 3.65 HA VAL 73 - QD1 ILE 101 # SUP 0.86 Upper HB3 LEU 74 - QD1 ILE 101 4.19 12 0.25 0.84 ++++ ++++ + + *+ # peak 1273 # SUP 1.54 HG LEU 74 - QD1 ILE 101 # SUP 1.46 Upper HA LEU 17 - HD3 PRO 104 4.03 18 0.66 1.65 +++*+++++ ++++ +++++ # peak 1320 # SUP 0.75 HA VAL 73 - HD3 PRO 104 # SUP 1.40 HD3 PRO 52 - HD3 PRO 104 # SUP 1.26 Upper HB3 LEU 67 - HB ILE 68 4.45 19 0.63 1.17 ++++++++++++*+++ +++ # peak 1365 # SUP 3.95 HB3 LEU 67 - HG LEU 74 # SUP 2.75 Upper HB2 LEU 17 - HD3 PRO 52 3.84 8 0.15 0.60 + ++ *++ + + # peak 1396 # SUP 4.40 HB2 LEU 17 - HB VAL 94 # SUP 0.29 HB2 LEU 17 - HB3 GLU- 50 # SUP 0.36 HB2 LEU 17 - HB3 ARG+ 53 # SUP 0.64 Upper HD3 PRO 52 - HB ILE 68 4.44 10 0.33 1.39 ++ ++ + ++ + *+ # peak 1694 # SUP 4.12 Upper HB ILE 68 - HG LEU 74 4.79 17 0.36 0.71 +++++++ +++ +*++ +++ # peak 1706 # SUP 3.93 Upper HD3 PRO 52 - HN VAL 94 5.11 7 0.14 0.73 ++ + ++ +* # peak 1765 # SUP 2.72 HD3 PRO 52 - HN LEU 67 # SUP 1.71 Upper QD1 ILE 19 - HB2 LYS+ 20 4.53 9 0.12 0.48 ++ *++++ ++ # peak 1849 # SUP 2.09 QD1 ILE 19 - HB3 LYS+ 20 # SUP 2.70 HG12 ILE 19 - HB2 LYS+ 20 # SUP 1.78 HG12 ILE 19 - HB3 LYS+ 20 # SUP 1.75 Upper HD3 PRO 52 - HN THR 95 4.78 18 0.58 1.44 +++* +++++++++++++ + # peak 1852 # SUP 5.32 HD3 PRO 52 - HN ILE 101 # SUP 1.75 Upper HD3 PRO 52 - HA ILE 68 4.86 17 0.63 1.55 +*+++ ++++++++++++ # peak 1893 # SUP 3.10 Upper HN GLU- 50 - HD3 PRO 52 4.84 15 0.46 1.23 +++ + ++*++++++ + + # peak 1923 # SUP 2.31 HG3 GLN 16 - HN VAL 99 # SUP 0.58 HG2 GLN 16 - HN VAL 99 # SUP 0.19 Upper HD3 PRO 52 - HN VAL 94 5.04 8 0.23 0.92 ++ + ++++* # peak 2138 # SUP 2.72 Upper HD3 PRO 52 - HN THR 95 4.53 19 0.50 1.04 ++++++++++*+++++++ + # peak 2155 # SUP 5.32 HD3 PRO 52 - HN SER 69 # SUP 3.11 Upper HN GLN 16 - HD3 PRO 52 4.42 13 0.26 1.05 +++ ++ +++ *+ + + + # peak 2173 # SUP 2.83 HN GLN 16 - HB3 GLN 102 # SUP 0.02 HN ASP- 28 - HB3 GLN 102 # SUP 0.02 HN ASN 89 - HB3 GLU- 109 # SUP 0.02 HN HIS+ 8 - HB3 GLU- 109 # SUP 0.02 HB3 GLU- 56 - HN ALA 91 # SUP 0.02 HN LEU 9 - HB3 GLN 102 # SUP 0.02 Upper HD3 PRO 52 - HN GLU- 54 4.97 8 0.19 1.05 + +*+ + +++ # peak 2244 # SUP 4.11 Upper HD3 PRO 52 - HG LEU 74 2.40 16 0.50 1.37 ++++ *+ +++++ +++++ # peak 2391 # SUP 7.00 Upper HG13 ILE 68 - HG LEU 74 3.90 10 0.19 0.77 ++* + + + + + + + # peak 2497 # SUP 2.05 HG12 ILE 68 - HG LEU 74 # SUP 1.72 Upper QG2 VAL 94 - HB THR 96 4.17 8 0.12 0.49 + + + + +++* # peak 2501 # SUP 1.32 QD1 ILE 19 - HB THR 96 # SUP 0.19 Upper HB THR 96 - HA MET 97 5.17 8 0.22 0.87 ++ *+ + + ++ # peak 2508 # SUP 0.84 Upper QD2 LEU 67 - HB ILE 68 3.92 6 0.08 0.51 ++ + + +* # peak 2526 # SUP 3.22 QD2 LEU 67 - HG LEU 74 # SUP 2.74 Upper QD2 LEU 67 - QD1 LEU 74 5.06 13 0.40 1.27 ++ ++++ +* +++ ++ # peak 2531 # SUP 2.03 Upper HB2 SER 77 - HG2 PRO 104 4.61 8 0.32 1.54 + *++ + + ++ # peak 2536 # SUP 0.93 HD3 PRO 52 - HG2 PRO 104 # SUP 0.85 HB3 SER 77 - HG2 PRO 104 # SUP 0.85 Upper HG3 ARG+ 53 - HG12 ILE 101 4.53 12 0.26 0.77 +*+ +++++ ++++ # peak 2557 # SUP 2.67 HD3 PRO 52 - HG12 ILE 101 # SUP 2.10 HB3 GLU- 75 - HG12 ILE 101 # SUP 0.59 Upper HD3 PRO 52 - HG3 ARG+ 53 3.65 11 0.30 0.89 + ++ +*++ +++ + # peak 2570 # SUP 4.49 HB2 GLN 16 - HG3 ARG+ 53 # SUP 1.39 Upper HG3 PRO 52 - HG3 ARG+ 53 4.10 10 0.29 1.01 +++ ++++ + + * # peak 2574 # SUP 1.31 HG3 ARG+ 53 - HG LEU 74 # SUP 1.37 Upper HG LEU 17 - HD3 PRO 52 4.91 7 0.14 1.01 +++ + + *+ # peak 2617 # SUP 4.34 HG LEU 17 - HA VAL 73 # SUP 3.37 Upper HG LEU 17 - HG LEU 74 3.83 8 0.23 0.94 + ++++ +* + # peak 2630 # SUP 4.23 Upper HA ILE 68 - QD2 LEU 74 5.15 13 0.37 1.28 + ++ +++++* ++++ # peak 2671 # SUP 0.77 Upper QD1 LEU 17 - HN VAL 73 4.39 9 0.25 1.12 + + ++ * +++ + # peak 2693 # SUP 1.48 Upper QD1 LEU 17 - HD3 PRO 52 4.23 13 0.35 0.97 + *++++++ + ++++ # peak 2698 # SUP 3.69 Upper HB2 GLN 16 - QD2 LEU 17 4.20 10 0.22 0.72 +*+ ++ ++ + + + # peak 2702 # SUP 2.48 QD2 LEU 17 - HD3 PRO 52 # SUP 3.88 QD2 LEU 17 - HB3 GLU- 50 # SUP 0.50 Upper QG2 ILE 48 - HA VAL 62 4.41 6 0.07 0.26 + ++ * + + # peak 2705 # SUP 0.75 HA VAL 62 - HG3 LYS+ 66 # SUP 0.02 Upper HD3 PRO 52 - QB ALA 103 4.72 16 0.45 1.34 ++++++ ++*++ + ++++ # peak 2722 # SUP 2.15 Upper HG3 GLN 16 - QG1 VAL 99 4.40 8 0.18 1.02 + +++ ++ * + # peak 2988 # SUP 1.05 HG2 GLN 16 - QG1 VAL 99 # SUP 0.69 Upper HG LEU 17 - QG1 VAL 99 4.96 19 0.61 1.17 +++++++++++++ +++*++ # peak 3002 # SUP 1.03 HB3 LEU 17 - QG1 VAL 99 # SUP 0.93 HD3 PRO 52 - QG1 VAL 99 # SUP 0.19 Upper HG3 ARG+ 53 - QG2 ILE 101 3.95 8 0.19 0.80 +++ +++* + # peak 3304 # SUP 2.41 HD3 PRO 52 - QG2 ILE 101 # SUP 2.62 HB3 GLU- 75 - QG2 ILE 101 # SUP 1.18 Upper HG12 ILE 48 - HB3 LEU 67 4.26 8 0.09 0.22 + + + + ++*+ # peak 3346 # SUP 2.26 HG13 ILE 48 - HB3 LEU 67 # SUP 2.96 Upper QD1 LEU 17 - HG LEU 74 2.40 9 0.17 0.96 + + + * + +++ + # peak 3350 # SUP 4.68 QD1 LEU 17 - QG2 VAL 73 # SUP 2.79 Upper HA VAL 80 - QD TYR 83 4.41 7 0.08 0.38 + +++* ++ # peak 256 # SUP 0.59 HB THR 79 - QD TYR 83 # SUP 0.51 Upper QE PHE 21 - QG2 ILE 29 4.48 10 0.17 0.59 +++*++ ++ + + # peak 322 # SUP 1.11 QE PHE 21 - HG12 ILE 29 # SUP 2.12 Upper HA TYR 83 - QE TYR 83 5.08 6 0.14 0.63 + * ++ + + # peak 547 # SUP 1.63 Upper QD TYR 83 - HG3 ARG+ 84 4.76 9 0.16 0.60 + + * ++++ ++ # peak 551 # SUP 3.06 Upper HH2 TRP 51 - HG12 ILE 101 4.74 10 0.22 1.06 ++ + + +*+ + + + # peak 557 # SUP 1.24 HH2 TRP 51 - HB ILE 100 # SUP 0.97 HH2 TRP 51 - HD3 PRO 52 # SUP 3.52 Upper QD PHE 34 - QD1 LEU 43 4.88 7 0.10 0.30 + ++ ++ + * # peak 564 # SUP 1.46 Upper HG3 LYS+ 20 - QE PHE 21 4.91 14 0.26 0.79 *++ + +++ + + +++++ # peak 570 # SUP 1.60 Upper QE PHE 21 - HG LEU 23 4.97 11 0.38 1.81 + ++++ ++ + +*+ # peak 571 # SUP 0.23 QE PHE 21 - HB3 ARG+ 22 # SUP 1.06 Upper QG2 ILE 19 - QE PHE 21 4.93 8 0.13 0.75 ++ + + * + ++ # peak 575 # SUP 0.63 Upper HG13 ILE 101 - HN GLN 102 4.37 6 0.07 0.26 + + + + +* # peak 43 # SUP 4.28 QD1 ILE 101 - HN GLN 102 # SUP 4.62 Upper HN ALA 103 - HA PRO 104 4.23 20 0.37 0.76 *+++++++++++++++++++ # peak 46 # SUP 1.16 HA VAL 73 - HN ALA 103 # SUP 1.10 Upper HB3 GLN 102 - HN ALA 103 4.04 8 0.11 0.47 ++ + + + +* + # peak 59 # SUP 2.67 Upper HA VAL 73 - HN THR 95 4.44 13 0.31 0.93 *++ +++ +++++ + + # peak 97 # SUP 3.21 HD3 PRO 52 - HN THR 95 # SUP 5.32 HA TRP 51 - HN THR 95 # SUP 1.12 Upper HD3 PRO 52 - HN THR 95 4.77 12 0.23 0.73 *++ ++ + ++ + ++ + # peak 98 # SUP 5.32 HB VAL 73 - HN THR 95 # SUP 0.99 HB3 LYS+ 72 - HN THR 95 # SUP 1.15 Upper HN LYS+ 20 - HG2 LYS+ 20 4.55 6 0.07 0.34 ++ + + * + # peak 129 # SUP 4.38 Upper HN ARG+ 22 - QG2 ILE 29 4.50 10 0.17 0.64 + + ++ ++++*+ # peak 135 # SUP 2.07 HN ARG+ 22 - HG12 ILE 29 # SUP 2.55 Upper HA ASN 15 - HN LEU 17 3.99 16 0.63 1.16 + ++++ ++ ++ ++++++* # peak 161 # SUP 1.40 HN LEU 17 - HD3 PRO 52 # SUP 3.91 HD3 PRO 52 - HN THR 96 # SUP 1.83 Upper HN LEU 17 - HD3 PRO 52 5.08 8 0.16 0.72 + +++ +* ++ # peak 168 # SUP 3.91 HD3 PRO 52 - HN THR 96 # SUP 1.83 Upper HN TRP 51 - HD2 PRO 52 3.59 10 0.25 0.71 + + +++ *++ ++ # peak 170 # SUP 3.06 HN TRP 51 - HD3 PRO 52 # SUP 5.39 HA ILE 48 - HN TRP 51 # SUP 0.48 Upper QG2 THR 95 - HN THR 96 4.01 10 0.11 0.33 + + ++ ++ *+ ++ # peak 188 # SUP 3.08 Upper HB2 GLN 16 - HN GLU- 18 4.30 15 0.35 0.86 ++++++ ++++++ * ++ # peak 200 # SUP 3.32 HN GLU- 18 - HB3 GLU- 50 # SUP 0.34 HN GLU- 18 - HD3 PRO 52 # SUP 2.45 HN GLU- 18 - HB VAL 94 # SUP 0.25 Upper HN LEU 17 - HG LEU 74 4.63 8 0.16 0.98 + + ++ *++ + # peak 213 # SUP 2.85 HN LEU 17 - QG2 VAL 73 # SUP 0.75 Upper HD3 PRO 52 - HN VAL 73 3.54 13 0.27 0.96 ++ +++++ +++*+ + # peak 218 # SUP 3.28 HN VAL 73 - HG3 PRO 104 # SUP 0.40 HN VAL 73 - HB2 GLU- 75 # SUP 0.02 Upper HN THR 39 - HN ALA 42 4.98 7 0.07 0.30 +++ * + + + # peak 240 # SUP 0.75 Upper HE22 GLN 16 - HN GLU- 18 4.67 18 0.54 1.43 +++++ +++++*+ ++++++ # peak 248 # SUP 5.27 Upper HD3 PRO 52 - HN LEU 67 5.41 9 0.17 0.68 + ++* + + +++ # peak 281 # SUP 1.71 HB VAL 62 - HN LEU 67 # SUP 0.50 Upper HN ALA 93 - HN VAL 94 4.39 15 0.16 0.27 +++++++++++++ *+ # peak 295 # SUP 2.72 Upper HE21 GLN 16 - HD3 PRO 52 3.88 11 0.21 0.91 +++ + + +++ *+ + # peak 299 # SUP 8.53 Upper HN PHE 21 - HN ILE 29 4.52 8 0.15 0.77 *+++ ++ + + # peak 314 # SUP 2.16 HN PHE 21 - HN LEU 23 # SUP 0.56 Upper HN GLU- 75 - HG3 GLU- 75 4.35 7 0.07 0.21 +* ++ + + + # peak 391 # SUP 2.51 Upper HG LEU 74 - HN GLU- 75 5.18 6 0.10 0.51 *++ + + + # peak 394 # SUP 3.59 Upper HE22 GLN 16 - HD3 PRO 52 4.00 10 0.11 0.44 ++ + *++ + ++ + # peak 423 # SUP 5.78 HE22 GLN 16 - HA LEU 74 # SUP 2.20 Upper HE22 GLN 16 - HN THR 95 4.21 15 0.37 1.30 +++ ++ ++++ +++ ++* # peak 447 # SUP 1.55 HN SER 69 - HN LYS+ 72 # SUP 0.11 HN LYS+ 72 - HN THR 95 # SUP 0.25 Upper HB2 LEU 67 - HN ILE 68 4.14 6 0.09 0.37 ++ + + * + # peak 457 # SUP 3.84 Upper HB2 PHE 21 - HN ILE 29 4.66 13 0.30 1.17 ++++*++++ +++ + # peak 505 # SUP 0.87 Upper HG LEU 74 - HN VAL 94 4.00 12 0.36 0.97 ++++ ++++ ++* + # peak 506 # SUP 0.89 QB ALA 91 - HN VAL 94 # SUP 0.70 Upper HD3 PRO 52 - HN VAL 94 3.75 10 0.17 0.63 + +++ ++*+ + + # peak 510 # SUP 2.72 HB VAL 73 - HN VAL 94 # SUP 1.72 HD3 LYS+ 72 - HN VAL 94 # SUP 1.19 Upper HN VAL 99 - QD1 ILE 101 5.02 7 0.17 0.81 ++ + ++ +* # peak 541 # SUP 0.76 Upper HA VAL 73 - HN VAL 94 3.12 17 0.48 1.10 + +++++++++++*++ ++ # peak 555 # SUP 4.54 HD3 PRO 52 - HN VAL 94 # SUP 2.72 HA VAL 73 - HN VAL 105 # SUP 0.46 Upper HN HIS+ 14 - HA ASN 15 4.35 8 0.10 0.29 * + + + +++ + # peak 642 # SUP 2.84 Upper HA ASN 76 - HN VAL 80 3.88 7 0.16 0.84 * + ++ ++ + # peak 660 # SUP 1.23 Upper HD3 PRO 52 - HN SER 69 4.41 17 0.66 1.41 ++ *++++++++++++++ # peak 667 # SUP 3.11 HD2 PRO 52 - HN SER 69 # SUP 0.75 Upper HN LYS+ 81 - HG3 ARG+ 84 3.50 14 0.30 0.81 + + +++* +++ ++ +++ # peak 718 # SUP 1.46 Upper HA ASN 76 - HN LYS+ 81 4.30 17 0.49 0.98 + ++++ + +++++*+++++ # peak 721 # SUP 0.75 Upper HN GLU- 50 - HD3 PRO 52 4.49 6 0.11 0.65 +*+ + ++ # peak 730 # SUP 2.31 HA ILE 48 - HN GLU- 50 # SUP 0.63 Upper HG LEU 43 - HN GLU- 45 4.41 18 0.19 0.30 ++++++++*++++++ +++ # peak 752 # SUP 2.00 Upper HN THR 39 - HA VAL 40 4.57 9 0.16 0.67 +++ ++ * + + + # peak 808 # SUP 1.05 Upper HE22 GLN 16 - HD3 PRO 52 4.19 7 0.11 0.52 + + ++ + +* # peak 817 # SUP 5.78 Upper HA1 GLY 26 - HN ASP- 28 3.45 12 0.18 0.77 +* ++ ++ ++++ + + # peak 824 # SUP 2.41 HA2 GLY 26 - HN ASP- 28 # SUP 1.45 Upper HG3 ARG+ 53 - HN GLU- 54 3.99 10 0.20 0.72 + +* ++++ + ++ # peak 855 # SUP 4.26 HD3 PRO 52 - HN GLU- 54 # SUP 4.11 Upper HN GLY 30 - HN LYS+ 32 5.37 20 0.40 0.92 ++++++++++++++++++*+ # peak 919 # SUP 1.18 Upper HN SER 41 - HA ALA 42 4.35 20 0.58 0.67 ++++*+++++++++++++++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.40 12 0.11 0.25 *+ ++++ + + ++ ++ # peak 942 # SUP 1.74 Upper HE21 GLN 16 - HG LEU 74 3.96 7 0.15 0.94 + ++ + * ++ # peak 950 # SUP 4.30 HN ILE 48 - HB3 LEU 67 # SUP 2.88 Upper HN SER 77 - HN LYS+ 78 3.84 11 0.16 0.49 +++ ++ + +* + + + # peak 996 # SUP 2.75 Upper HN SER 77 - HB3 LYS+ 78 5.00 8 0.13 0.56 + ++ +* ++ + # peak 1003 # SUP 1.89 HN SER 77 - HG2 PRO 104 # SUP 0.76 HN SER 77 - HB3 PRO 104 # SUP 0.51 Upper HB3 PRO 52 - HE ARG+ 53 4.71 6 0.10 0.57 ++ *+ + + # peak 1005 # SUP 1.71 HD3 PRO 52 - HE ARG+ 53 # SUP 2.86 HE ARG+ 53 - HG3 GLU- 54 # SUP 0.56 Upper HD3 PRO 52 - HE ARG+ 53 5.50 7 0.12 0.97 +* + + +++ # peak 1008 # SUP 2.86 HB2 GLN 16 - HE ARG+ 53 # SUP 0.32 Upper HN LYS+ 60 - HN THR 61 3.56 6 0.06 0.38 * + ++ ++ # peak 1036 # SUP 4.71 Upper HB2 PRO 59 - HN THR 61 4.10 8 0.08 0.22 + +++ + * ++ # peak 1037 # SUP 2.49 HB3 PRO 59 - HN THR 61 # SUP 2.60 HN THR 61 - HB2 LYS+ 66 # SUP 0.75 Upper HN THR 61 - HG2 GLU- 64 4.54 7 0.21 1.22 ++ + + * + + # peak 1039 # SUP 0.46 HN THR 61 - HB VAL 62 # SUP 2.15 Upper HA1 GLY 58 - HN THR 61 4.88 7 0.08 0.35 + ++ * + + + # peak 1042 # SUP 1.41 HN THR 61 - HG3 GLU- 64 # SUP 0.64 Upper HA SER 69 - HN GLY 71 5.50 7 0.08 0.40 ++ * ++ + + # peak 1078 # SUP 1.72 Upper HE1 TRP 51 - HG LEU 74 4.95 10 0.27 0.94 ++*+ +++ + + + # peak 1118 # SUP 1.05 HE1 TRP 51 - HG3 LYS+ 55 # SUP 0.22 Upper HN PHE 21 - HB ILE 29 4.73 9 0.23 1.16 *+ ++ ++ + ++ # peak 1144 # SUP 2.00 Angle PHI LEU 17 229.00 273.00 11 6.06 21.88 +++ +++ + +* + + Angle PSI LEU 17 116.00 146.00 9 5.97 23.30 + + + ++++ * + Angle PHI PHE 21 237.00 261.00 9 5.48 19.65 *+ + +++ +++ Angle PSI PHE 21 106.00 132.00 8 6.72 27.93 ++*++ + + + Angle PHI ARG+ 22 225.00 267.00 7 5.29 17.52 ++*++ + + Angle PSI ILE 29 109.00 149.00 6 4.24 13.17 ++ + + + * Angle PSI PRO 31 128.00 150.00 18 8.98 21.22 +++ +++++++ ++++++*+ Angle PHI SER 41 281.00 301.00 11 4.99 10.11 + + ++ *+ + + +++ Angle PHI LYS+ 44 263.00 301.00 6 3.07 7.07 *++ + + + Angle PHI TRP 51 251.00 281.00 8 5.88 20.24 + ++ + + *+ + Angle PSI TRP 51 110.00 138.00 10 6.27 19.97 ++ ++ + + ++* + Angle PHI ARG+ 53 285.00 305.00 6 4.65 26.43 + + +* ++ Angle PSI ARG+ 53 314.00 334.00 8 4.62 16.00 + + ++ + +* + Angle PSI THR 61 147.00 175.00 7 4.22 12.02 + + +++ + * Angle PSI VAL 65 92.00 130.00 8 5.47 19.78 + ++ ++ + + * Angle PHI LYS+ 66 235.00 281.00 7 4.69 18.07 + ++ ++ * + Angle PHI LEU 67 223.00 259.00 6 3.98 17.38 + *+ ++ + Angle PSI LEU 67 135.00 155.00 20 19.44 37.67 ++++++*+++++++++++++ Angle PHI ILE 68 227.00 253.00 18 21.85 37.25 +++++++ +++++++*++ + Angle PSI ILE 68 110.00 146.00 9 5.67 18.07 +++ + * ++ + + Angle PHI SER 69 218.00 274.00 8 3.34 11.61 + + + + + * + + Angle PSI LYS+ 72 116.00 150.00 7 5.11 15.01 ++ + + +* + Angle PHI VAL 73 244.00 278.00 11 7.35 31.78 ++ ++ +++* +++ Angle PSI VAL 73 107.00 137.00 6 4.63 20.97 + + +*+ + Angle PHI THR 79 222.00 272.00 11 4.49 11.85 + +++ + +*++ ++ Angle PSI THR 79 148.00 174.00 13 8.62 25.11 ++*++ + + + + ++++ Angle PHI VAL 80 284.00 304.00 9 5.26 17.54 ++* +++ + + + Angle PSI VAL 80 313.00 333.00 10 4.92 16.47 + + + +++ + *++ Angle PHI LYS+ 81 287.00 307.00 6 3.62 12.15 + ++ * + + Angle PHI VAL 94 245.00 279.00 15 11.03 27.44 ++ +*+ ++ +++++++ + Angle PSI VAL 94 119.00 147.00 13 8.56 26.78 ++ ++ ++ + + *+++ + Angle PHI THR 95 219.00 273.00 9 5.72 17.04 + + ++ + +++* Angle PSI THR 95 113.00 139.00 16 13.56 28.98 ++++ *+ ++++++ ++++ Angle PHI THR 96 246.00 294.00 15 16.68 38.79 ++++ ++ +++++* ++ + Angle PSI THR 96 116.00 146.00 20 16.41 26.22 ++++++++++++++++++*+ Angle PHI MET 97 248.00 292.00 19 14.14 25.56 +++++++++++ ++++++*+ Angle PSI MET 97 120.00 166.00 12 6.93 15.19 +++ + +++++* + + Angle PHI HIS+ 98 248.00 288.00 13 8.72 16.90 +*++ ++++++++ + Angle PSI HIS+ 98 121.00 149.00 20 25.66 56.01 +++++++++++++++*++++ Angle PHI VAL 99 242.00 268.00 20 20.90 38.23 +++++++++++++++*++++ Angle PSI VAL 99 121.00 143.00 13 8.95 24.67 +++ ++ + +++* ++ + Angle PHI ILE 100 227.00 273.00 12 8.16 20.81 *+ ++ +++ ++++ + Angle PSI ILE 100 113.00 143.00 18 16.64 30.33 +++++++*+++ +++++++ Angle PHI ILE 101 252.00 274.00 14 11.80 25.99 ++ + + *++ +++++++ Angle PSI ILE 101 107.00 131.00 12 6.20 12.26 *++ +++ + +++++ Angle PSI GLN 102 122.00 152.00 12 6.82 17.31 + ++++++++++* 136 violated distance constraints. 46 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 10.88 +/- 1.96 A (8.52..15.56 A) Average heavy atom RMSD to mean : 11.27 +/- 1.90 A (8.92..15.87 A)