Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 51.71 65 51.6 1.36 42 37.8 0.48 35 559.4 25.53 2 52.52 66 50.4 1.34 43 37.4 0.54 40 576.6 38.26 3 59.18 62 50.7 1.49 63 42.8 0.51 40 618.1 34.94 4 59.37 72 53.5 2.05 41 40.6 0.55 43 623.3 41.07 5 62.40 81 58.1 1.39 50 43.5 0.42 40 612.2 33.80 6 64.05 68 54.8 1.41 41 37.7 0.45 47 681.9 41.81 7 64.22 66 51.9 1.37 55 41.6 0.42 43 726.9 47.37 8 64.27 73 57.7 1.76 39 38.6 0.60 43 608.2 27.23 9 65.02 68 54.1 1.46 55 45.6 0.69 51 658.7 44.09 10 65.34 71 59.5 1.77 57 44.0 0.55 45 595.1 31.31 11 65.57 75 61.5 1.65 51 42.4 0.54 41 566.9 29.63 12 65.63 67 52.7 1.55 49 40.4 0.67 42 733.2 46.43 13 66.80 72 56.3 1.55 60 47.4 0.69 36 618.3 37.91 14 67.93 72 53.9 1.36 48 38.0 0.54 41 731.1 52.35 15 69.93 77 56.5 1.32 56 42.8 0.49 56 843.8 37.44 16 71.33 68 54.8 1.38 38 38.1 0.48 34 709.9 44.56 17 71.40 71 54.5 1.50 71 54.1 0.74 44 679.0 38.89 18 72.22 69 56.8 1.72 51 42.8 0.50 38 659.2 46.55 19 74.04 81 64.9 1.71 67 47.4 0.58 48 699.8 33.71 20 75.62 88 64.7 1.43 61 49.9 0.72 40 613.1 33.56 Ave 65.43 72 55.9 1.53 52 42.6 0.56 42 655.7 38.32 +/- 6.20 6 4.1 0.19 9 4.4 0.10 5 69.0 7.04 Min 51.71 62 50.4 1.32 38 37.4 0.42 34 559.4 25.53 Max 75.62 88 64.9 2.05 71 54.1 0.74 56 843.8 52.35 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 - HB3 MET 97 4.76 6 0.21 0.86 + ++ + *+ # peak 51 # SUP 1.83 QD1 LEU 74 - HB VAL 99 # SUP 0.13 Upper QG1 VAL 47 - HE3 TRP 51 4.54 8 0.33 0.91 + +* ++ ++ + # peak 101 # SUP 0.69 QG2 VAL 47 - HE3 TRP 51 # SUP 1.29 Upper HA ILE 48 - QD1 LEU 74 5.00 15 0.56 1.49 *+++ ++++++++ + ++ # peak 119 # SUP 0.51 HA LEU 43 - QD1 LEU 74 # SUP 0.75 QD1 LEU 74 - HA ASN 89 # SUP 0.02 Upper HA1 GLY 58 - QG2 VAL 62 4.54 6 0.17 0.63 * + + + + + # peak 142 # SUP 1.07 HG3 GLU- 45 - QG2 VAL 62 # SUP 1.85 Upper HE22 GLN 102 - QB ALA 103 3.88 13 0.49 1.55 ++ + + ++ +*+++ ++ # peak 165 # SUP 1.55 HN ARG+ 84 - QB ALA 103 # SUP 0.08 Upper HZ PHE 21 - QD1 LEU 43 4.88 9 0.31 1.01 + + * ++ + ++ + # peak 169 # SUP 2.05 QD PHE 21 - QD1 LEU 43 # SUP 2.28 Upper HA VAL 73 - HB3 GLU- 75 4.20 9 0.28 0.99 +++ ++ + * + + # peak 301 # SUP 3.22 HA VAL 73 - HB3 PRO 104 # SUP 0.70 HA VAL 73 - HG2 GLN 102 # SUP 0.29 HA VAL 73 - HG2 PRO 104 # SUP 1.00 Upper QG2 VAL 87 - HA ASN 89 4.75 8 0.35 1.24 + + +*+ + ++ # peak 372 # SUP 6.30 HA ASN 89 - QG2 VAL 105 # SUP 3.02 Upper HA ASN 89 - HA VAL 94 3.80 9 0.39 1.50 + + + ++ + + * + # peak 526 # SUP 3.16 HA VAL 73 - HA VAL 94 # SUP 2.67 HA ASN 89 - HA THR 106 # SUP 1.04 Upper QB ALA 33 - QG2 VAL 40 5.07 6 0.17 0.58 * + + + + + # peak 582 # SUP 0.73 QB ALA 33 - QD1 ILE 68 # SUP 0.02 Upper HA ASN 89 - QB ALA 91 3.97 8 0.28 1.13 ++ ++ + +* + # peak 679 # SUP 3.71 HA ALA 11 - QB ALA 91 # SUP 0.73 HA GLU- 12 - QB ALA 91 # SUP 0.21 Upper HA ASN 89 - QB ALA 103 3.73 8 0.26 0.94 ++ + + + + *+ # peak 719 # SUP 3.94 HA THR 79 - QB ALA 103 # SUP 0.16 HA LEU 17 - QB ALA 103 # SUP 0.17 Upper HB3 MET 97 - QG2 ILE 100 3.90 12 0.38 1.14 ++ *++++ ++ +++ # peak 781 # SUP 0.64 HB VAL 99 - QG2 ILE 100 # SUP 0.94 Upper HG LEU 74 - QG2 ILE 100 4.34 6 0.24 1.29 + + + + +* # peak 786 # SUP 3.04 HD3 LYS+ 20 - QG2 ILE 100 # SUP 0.98 Upper HG LEU 74 - QG2 ILE 101 4.32 9 0.44 1.52 ++ +++ ++ * + # peak 789 # SUP 3.15 QG2 ILE 101 - QB ALA 103 # SUP 2.03 HB3 LEU 74 - QG2 ILE 101 # SUP 2.20 Upper QG2 ILE 48 - HG LEU 74 4.63 13 0.54 1.32 +++ +++ ++ *++ ++ # peak 955 # SUP 0.75 QG2 ILE 48 - HB3 LEU 67 # SUP 1.50 Upper HA SER 85 - HB2 PRO 86 4.04 16 0.38 0.57 +++ +++ + +++ +++*++ # peak 991 # SUP 3.76 HA SER 85 - HB3 PRO 86 # SUP 4.61 HA GLU- 56 - HA1 GLY 58 # SUP 3.08 Upper HA GLU- 75 - HE22 GLN 102 5.03 8 0.23 0.69 ++* + ++ ++ # peak 1009 # SUP 1.95 Upper HA LYS+ 44 - HA1 GLY 58 5.10 9 0.38 1.21 + + + ++*++ + # peak 1091 # SUP 4.06 Upper QD1 ILE 19 - QE PHE 34 4.50 8 0.31 1.27 * ++ + + ++ + # peak 1108 # SUP 1.57 QD1 ILE 19 - QD PHE 34 # SUP 0.86 QD1 ILE 19 - HE22 GLN 102 # SUP 0.39 QD1 ILE 19 - HZ PHE 34 # SUP 0.25 Upper HA1 GLY 58 - QD1 ILE 68 5.21 8 0.24 0.63 ++ ++ ++ *+ # peak 1113 # SUP 0.55 QD1 ILE 68 - HB2 HIS+ 98 # SUP 0.85 Upper QD1 ILE 48 - HB3 LEU 67 3.83 16 0.59 1.36 +++ +++++++++ + ++ * # peak 1153 # SUP 1.35 QD1 ILE 48 - HG LEU 74 # SUP 0.61 Upper QD1 ILE 101 - HA GLN 102 4.54 8 0.28 0.95 + + + + + + +* # peak 1262 # SUP 3.41 HA HIS+ 98 - QD1 ILE 101 # SUP 0.32 Upper HG LEU 74 - QD1 ILE 101 4.36 10 0.44 1.24 + *+ + +++++ + # peak 1273 # SUP 2.73 HB3 LEU 74 - QD1 ILE 101 # SUP 2.53 Upper HA ASN 89 - HD2 PRO 104 3.93 7 0.20 0.74 + + + + * + + # peak 1321 # SUP 4.99 Upper HB2 LEU 17 - HB3 GLU- 18 3.99 13 0.45 1.41 ++ ++ + +++++ + *+ # peak 1396 # SUP 4.14 HB2 LEU 17 - HB VAL 94 # SUP 0.64 Upper HN LEU 17 - HB ILE 19 5.09 11 0.32 0.76 + +++ ++++ *+ + # peak 1513 # SUP 1.33 HB ILE 19 - HN MET 97 # SUP 1.72 HB ILE 19 - HN PHE 21 # SUP 0.96 HB ILE 19 - HN THR 96 # SUP 1.61 Upper HA ASN 89 - HB3 LEU 90 5.41 6 0.17 0.59 +* + + ++ # peak 1522 # SUP 4.56 HB ILE 19 - HA MET 97 # SUP 0.59 HB ILE 19 - HA ASN 89 # SUP 3.17 Upper HB ILE 29 - HB3 GLU- 50 4.70 7 0.20 1.11 + + + ++ +* # peak 1723 # SUP 1.57 HB2 LEU 23 - HB3 GLU- 50 # SUP 0.19 HB ILE 29 - HB ILE 48 # SUP 0.79 Upper HB3 ASN 89 - HN VAL 94 5.08 6 0.19 1.21 + + + ++ * # peak 1767 # SUP 0.67 HB3 ASN 89 - HN VAL 105 # SUP 0.02 Upper HG3 GLU- 56 - HA1 GLY 58 3.91 6 0.19 0.60 + +* + + + # peak 1820 # SUP 4.49 HG3 GLU- 45 - HG3 GLU- 56 # SUP 0.71 HG2 GLU- 45 - HG3 GLU- 56 # SUP 0.78 Upper HB2 LYS+ 20 - HG LEU 74 4.44 11 0.46 1.50 +++ + +++++ + * # peak 1846 # SUP 2.43 HB3 LYS+ 20 - HG LEU 74 # SUP 1.82 HB2 LYS+ 20 - HG13 ILE 100 # SUP 1.79 HB3 LYS+ 20 - HG13 ILE 100 # SUP 1.02 Upper HB3 PRO 31 - HA ILE 68 5.06 7 0.21 0.82 ++ + + ++ * # peak 1893 # SUP 1.50 Upper HG3 GLU- 75 - HB3 MET 97 4.85 10 0.38 1.09 ++ ++ +* + ++ + # peak 1914 # SUP 0.97 HG3 GLU- 75 - HB VAL 99 # SUP 0.11 HA1 GLY 58 - HB VAL 99 # SUP 0.11 HG3 GLU- 18 - HB3 MET 97 # SUP 0.02 Upper HB3 LYS+ 72 - HN VAL 94 4.53 11 0.48 1.16 * +++ +++ +++ + # peak 1924 # SUP 0.02 HN LEU 67 - HB3 LYS+ 72 # SUP 0.02 HN ALA 33 - HB3 LYS+ 72 # SUP 0.02 HB3 LYS+ 72 - HN VAL 105 # SUP 0.02 Upper QD1 ILE 101 - HG2 GLN 102 4.90 7 0.30 1.16 + + + *+ ++ # peak 1936 # SUP 1.92 Upper HB VAL 87 - HB2 SER 88 4.63 10 0.37 1.03 + ++ + ++* + ++ # peak 2031 # SUP 2.48 HB VAL 87 - HA ASN 89 # SUP 3.21 Upper HB3 GLN 16 - HB3 GLU- 18 3.60 6 0.29 0.89 + * + + + + # peak 2146 # SUP 0.74 HB3 GLU- 18 - HB3 GLN 102 # SUP 1.29 Upper HN ASN 89 - HB3 GLN 102 4.60 9 0.33 1.19 +++ + +++ + * # peak 2173 # SUP 0.75 Upper HB VAL 13 - HB2 HIS+ 14 2.40 20 0.65 0.86 +*++++++++++++++++++ # peak 2222 # SUP 2.09 HB3 GLU- 107 - HB2 LYS+ 108 # SUP 2.73 Upper HD3 LYS+ 20 - HG LEU 74 4.71 6 0.19 0.93 + *+ + ++ # peak 2266 # SUP 3.57 HD3 LYS+ 20 - HG13 ILE 100 # SUP 1.77 Upper HG2 GLU- 45 - HB2 GLU- 50 4.97 12 0.37 0.79 ++ + +* +++ + +++ # peak 2315 # SUP 1.29 HG3 GLU- 45 - HB2 GLU- 50 # SUP 0.96 HB2 GLU- 50 - HA1 GLY 58 # SUP 0.02 Upper HB2 LEU 67 - HG13 ILE 68 4.99 6 0.18 0.93 + ++ ++ * # peak 2466 # SUP 4.18 HB2 LEU 67 - HG12 ILE 68 # SUP 4.14 HG13 ILE 68 - HB3 MET 97 # SUP 0.36 Upper QG2 VAL 94 - HB THR 96 4.33 12 0.47 1.39 ++ ++*+++ + ++ + # peak 2501 # SUP 1.48 QD1 ILE 19 - HB THR 96 # SUP 1.46 HG12 ILE 19 - HB THR 96 # SUP 1.44 Upper HB THR 96 - HA MET 97 5.37 13 0.28 0.55 ++ + +++++ * ++ ++ # peak 2508 # SUP 0.67 HA ASN 89 - HB THR 96 # SUP 0.64 Upper HG LEU 74 - HB ILE 100 4.32 6 0.24 1.15 + + ++ *+ # peak 2572 # SUP 4.29 HG LEU 74 - HB3 MET 97 # SUP 5.21 HB2 LEU 67 - HG LEU 74 # SUP 5.27 Upper HN LYS+ 32 - QD2 LEU 74 5.29 7 0.26 1.41 +++ ++ * + # peak 2667 # SUP 1.73 HN LYS+ 60 - QD2 LEU 74 # SUP 0.64 Upper HA LEU 43 - QD2 LEU 74 4.82 15 0.57 1.12 +++++ +++ + *+ ++++ # peak 2672 # SUP 1.95 HA ILE 48 - QD2 LEU 74 # SUP 0.75 Upper QD2 LEU 74 - HB3 MET 97 3.72 6 0.28 1.71 ++ + + *+ # peak 2676 # SUP 2.27 HB2 LEU 67 - QD2 LEU 74 # SUP 1.49 QD2 LEU 74 - HB ILE 100 # SUP 0.75 QD2 LEU 74 - HG12 ILE 101 # SUP 0.70 Upper HA1 GLY 30 - HG3 PRO 31 4.67 11 0.36 0.98 ++++ + *+ ++ ++ # peak 2696 # SUP 2.92 Upper QG1 VAL 99 - QD1 ILE 101 4.11 10 0.34 1.00 + ++ ++++ + * + # peak 3024 # SUP 1.02 Upper HB2 LEU 67 - HB ILE 68 5.50 10 0.34 0.70 *+ +++ ++ + + + # peak 3333 # SUP 5.75 Upper HA LYS+ 60 - HB THR 61 3.41 20 0.77 1.38 +++++++++++++++*++++ # peak 3343 # SUP 0.02 HA ASN 57 - HB THR 61 # SUP 0.02 Upper HA ILE 68 - QD2 LEU 74 5.33 6 0.19 1.00 ++ +* ++ # peak 3437 # SUP 1.11 Upper HG LEU 74 - HG3 GLU- 75 5.05 7 0.23 0.88 + + * + ++ + # peak 3465 # SUP 3.81 HG3 GLU- 18 - HG LEU 74 # SUP 1.35 HG3 GLU- 18 - HG LEU 90 # SUP 0.75 Upper HG LEU 74 - HB2 HIS+ 98 5.50 9 0.42 1.35 + + +++ + +* + # peak 3538 # SUP 1.46 HB2 LYS+ 20 - HB2 HIS+ 98 # SUP 0.82 HG3 ARG+ 22 - HB2 HIS+ 98 # SUP 0.35 HG3 LYS+ 20 - HB2 HIS+ 98 # SUP 0.26 Upper HB3 LYS+ 20 - HG3 PRO 31 5.50 7 0.27 1.03 + * + + +++ # peak 3637 # SUP 2.32 HB2 LYS+ 20 - HG3 PRO 31 # SUP 2.03 HB3 LYS+ 20 - HB ILE 29 # SUP 2.46 HB2 LYS+ 20 - HB ILE 29 # SUP 2.65 Upper HA LYS+ 44 - HG2 GLU- 45 5.41 8 0.27 0.99 *+ + +++ + + # peak 3645 # SUP 4.38 HA LYS+ 44 - HG3 GLU- 45 # SUP 3.73 Upper HB3 PRO 31 - HG LEU 74 5.50 6 0.23 1.00 + + + *+ + # peak 3663 # SUP 0.96 HG13 ILE 19 - HB3 PRO 31 # SUP 1.22 HB3 LYS+ 20 - HB3 PRO 31 # SUP 3.40 HG3 LYS+ 20 - HB3 PRO 31 # SUP 2.05 HB2 LYS+ 20 - HB3 PRO 31 # SUP 3.41 Upper HD3 PRO 31 - HA LEU 43 4.41 8 0.29 0.82 + + + ++ * ++ # peak 3772 # SUP 1.75 HD3 PRO 31 - HA LYS+ 44 # SUP 0.76 HD3 PRO 31 - HA ILE 48 # SUP 0.02 Upper QD1 ILE 68 - HG LEU 74 3.82 9 0.27 1.22 * +++ + ++ ++ # peak 3796 # SUP 6.13 HD3 LYS+ 20 - QD1 ILE 68 # SUP 0.75 Upper HB2 LEU 67 - QD1 ILE 68 3.88 6 0.28 0.91 ++ *+ + + # peak 3797 # SUP 5.07 QD1 ILE 68 - HB3 MET 97 # SUP 2.24 Upper QD1 LEU 43 - HA1 GLY 58 5.50 8 0.34 1.00 + +++ + + + * # peak 3831 # SUP 0.90 HB2 PHE 34 - QD1 LEU 43 # SUP 0.65 HE2 LYS+ 20 - QD1 LEU 43 # SUP 0.56 Upper HN LYS+ 66 - HB2 LEU 67 4.40 11 0.47 1.36 ++ + + ++ * + +++ # peak 25 # SUP 0.02 HN LYS+ 66 - HB3 MET 97 # SUP 0.02 Upper HA GLU- 18 - HN GLN 102 4.70 10 0.48 1.55 + + + ++++*+ + # peak 45 # SUP 0.02 HA ASN 89 - HN GLN 102 # SUP 0.02 HA VAL 73 - HN GLN 102 # SUP 0.02 HA ASP- 82 - HN GLN 102 # SUP 0.02 HB3 HIS+ 14 - HN GLN 102 # SUP 0.02 Upper HB3 GLU- 75 - HN ILE 101 4.17 10 0.27 0.71 ++++ + +++ + * # peak 51 # SUP 3.36 Upper HG LEU 74 - HN ILE 101 4.60 8 0.29 1.09 ++ + +* + + + # peak 54 # SUP 4.32 HB3 LEU 74 - HN ILE 101 # SUP 2.33 Upper HA VAL 73 - HN THR 95 4.56 8 0.26 0.90 + + ++++ +* # peak 97 # SUP 4.25 HA ASN 89 - HN THR 95 # SUP 3.20 HA SER 88 - HN THR 95 # SUP 0.56 Upper HN ARG+ 22 - HG12 ILE 29 4.62 6 0.21 0.74 * + + + + + # peak 135 # SUP 3.43 HN ARG+ 22 - QG2 ILE 29 # SUP 2.84 Upper HA ASN 15 - HN LEU 17 4.10 11 0.39 1.34 ++++ * + ++ +++ # peak 161 # SUP 2.97 HN LEU 17 - HA ASN 89 # SUP 4.98 HA ASN 89 - HN THR 96 # SUP 1.03 Upper HN LEU 17 - HA ASN 89 4.39 8 0.34 1.50 + *+ ++ ++ + # peak 163 # SUP 4.98 HN THR 96 - HA HIS+ 98 # SUP 0.24 HA ASN 89 - HN THR 96 # SUP 1.03 HN LEU 17 - HA GLN 102 # SUP 0.39 Upper HN LEU 17 - HB2 GLU- 18 5.22 7 0.16 0.52 + ++ +* + + # peak 168 # SUP 3.16 HB2 GLU- 18 - HN THR 96 # SUP 0.73 HB2 HIS+ 14 - HN LEU 17 # SUP 0.50 Upper HN THR 96 - HB3 MET 97 5.13 19 0.77 1.44 ++++ ++++++*++++++++ # peak 191 # SUP 2.88 Upper HB2 GLN 16 - HN GLU- 18 4.42 6 0.31 1.38 + *+ ++ + # peak 200 # SUP 3.44 HN GLU- 18 - HB VAL 94 # SUP 0.33 Upper HN VAL 73 - HG3 PRO 104 3.64 11 0.50 1.34 + * + ++++++++ # peak 218 # SUP 0.70 HN VAL 73 - HB2 GLU- 75 # SUP 0.78 HG3 PRO 31 - HN VAL 73 # SUP 0.02 Upper HN GLU- 18 - HA ASN 89 4.71 6 0.16 0.76 + + + + *+ # peak 246 # SUP 6.43 HA GLN 16 - HN GLU- 18 # SUP 3.04 Upper HA ASN 89 - HN ALA 93 3.96 17 0.75 1.33 ++ *+ +++++++++++ ++ # peak 291 # SUP 2.31 HA LEU 90 - HN ALA 93 # SUP 1.71 HA VAL 73 - HN ALA 93 # SUP 1.22 Upper HN PHE 21 - HA2 GLY 30 4.04 6 0.21 1.12 + + ++ + * # peak 312 # SUP 1.78 HN PHE 21 - HA PRO 31 # SUP 0.74 Upper HB3 ARG+ 53 - HN LYS+ 55 3.83 18 0.48 0.78 +++++++++++++++*+ + # peak 413 # SUP 1.81 Upper HN SER 69 - HN LYS+ 72 4.32 10 0.24 0.73 ++ + +++ + *++ # peak 447 # SUP 0.26 HN LYS+ 72 - HN THR 95 # SUP 2.42 Upper HB3 LEU 17 - HN LEU 90 3.54 6 0.24 0.83 + *+ + ++ # peak 491 # SUP 0.67 Upper HG13 ILE 19 - HN VAL 94 4.11 16 0.93 1.77 +++++++++* +++++ + # peak 506 # SUP 0.95 QB ALA 91 - HN VAL 94 # SUP 0.75 HG LEU 74 - HN VAL 94 # SUP 1.50 HB2 LYS+ 20 - HN VAL 94 # SUP 1.10 HD3 LYS+ 20 - HN VAL 94 # SUP 0.59 HB3 LYS+ 20 - HN VAL 94 # SUP 0.84 HG3 LYS+ 20 - HN VAL 94 # SUP 1.38 Upper HB VAL 73 - HN VAL 94 3.86 12 0.47 1.33 ++ *+ ++++ + +++ # peak 510 # SUP 2.67 HD3 LYS+ 72 - HN VAL 94 # SUP 0.92 HB3 GLU- 18 - HN VAL 94 # SUP 1.34 Upper HN VAL 80 - HA ALA 103 3.98 9 0.27 0.75 + ++ ++ + *++ # peak 660 # SUP 0.75 HA ASN 76 - HN VAL 80 # SUP 1.25 HA SER 77 - HN VAL 80 # SUP 0.79 Upper HN GLU- 50 - HG3 GLU- 50 3.89 7 0.21 0.57 ++ *+++ + # peak 726 # SUP 4.14 Upper HN GLU- 45 - QG2 VAL 62 4.06 16 0.56 1.26 + + ++++*++ +++++++ # peak 750 # SUP 2.23 QG2 ILE 29 - HN GLU- 45 # SUP 0.90 HN GLU- 45 - HG12 ILE 68 # SUP 0.25 HG12 ILE 29 - HN GLU- 45 # SUP 0.52 Upper HG LEU 43 - HN GLU- 45 4.53 14 0.47 1.33 ++++ + +++++ * +++ # peak 752 # SUP 2.13 Upper HN THR 39 - HG LEU 43 4.19 15 0.52 1.05 ++++++++ + + ++++* # peak 807 # SUP 0.75 Upper HA2 GLY 26 - HN ASP- 28 3.55 6 0.24 0.95 +++ ++ * # peak 824 # SUP 2.24 HA1 GLY 26 - HN ASP- 28 # SUP 1.56 Upper HN VAL 87 - HB2 SER 88 4.00 8 0.25 1.13 + + * ++ + + + # peak 871 # SUP 3.65 HN VAL 87 - HA ASN 89 # SUP 4.08 Upper HN SER 41 - HA ALA 42 4.47 18 0.44 0.57 ++++++ +++*+++++++ + # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.52 9 0.31 1.00 + + ++ ++ + +* # peak 942 # SUP 3.93 Upper HA ASN 89 - HN GLY 92 3.60 12 0.45 1.33 + +++++ + + ++ +* # peak 1017 # SUP 2.01 HA ALA 11 - HN GLY 92 # SUP 0.75 Upper HN LYS+ 60 - HN THR 61 3.66 6 0.19 0.92 + *++ ++ # peak 1036 # SUP 4.08 Upper QD1 ILE 48 - HN THR 61 4.69 7 0.18 0.82 + + + ++ *+ # peak 1044 # SUP 2.38 HG13 ILE 48 - HN THR 61 # SUP 0.75 HG12 ILE 48 - HN THR 61 # SUP 1.01 Upper HB ILE 48 - HN GLY 58 4.96 9 0.24 0.67 ++ +++ +* + + # peak 1065 # SUP 1.13 Upper HN GLY 71 - QG2 VAL 94 4.09 15 0.60 1.48 + ++ +++++++ ++ +*+ # peak 1074 # SUP 1.70 QD1 ILE 19 - HN GLY 71 # SUP 1.09 HG12 ILE 19 - HN GLY 71 # SUP 0.40 Upper HN ARG+ 53 - HB3 GLU- 54 3.90 16 0.54 0.78 +*++ ++++ +++ + ++++ # peak 1099 # SUP 2.00 HN ARG+ 53 - HB3 GLU- 56 # SUP 0.24 Upper HN ARG+ 53 - HA LYS+ 55 5.13 6 0.23 1.35 + ++ + + * # peak 1101 # SUP 0.64 Upper HD3 PRO 31 - HN LYS+ 32 4.97 8 0.27 0.46 + +*++ + + + # peak 1102 # SUP 2.90 HA1 GLY 30 - HN LYS+ 32 # SUP 2.79 Angle PSI LEU 17 116.00 146.00 11 6.95 18.21 ++ ++ + + ++++* Angle PSI ILE 19 124.00 144.00 9 6.18 24.04 ++ ++ + * +++ Angle PHI LYS+ 20 204.00 242.00 11 6.85 20.26 ++++++ * + ++ + Angle PSI PHE 21 106.00 132.00 7 4.70 15.40 + + ++ * + + Angle PHI ASP- 28 210.00 256.00 6 4.18 15.24 +++ ++ * Angle PSI ILE 29 109.00 149.00 7 3.21 12.83 ++ + + + +* Angle PSI PRO 31 128.00 150.00 7 4.37 21.17 +++++* + Angle PSI LYS+ 32 137.00 157.00 6 3.67 12.89 + ++* + + Angle PHI VAL 40 282.00 302.00 11 6.07 13.65 *+++ + ++++ + + Angle PHI SER 41 281.00 301.00 14 8.34 21.47 + ++ +* ++ ++ +++++ Angle PHI ALA 42 282.00 302.00 8 4.08 12.02 ++ +++ * ++ Angle PSI ALA 42 314.00 334.00 9 5.19 12.03 + + ++ +*+ + + Angle PSI LEU 43 314.00 338.00 11 8.02 23.68 ++ + + ++*+ + ++ Angle PHI LYS+ 44 263.00 301.00 13 8.52 24.91 +++ +*++ ++ ++++ Angle PSI LYS+ 44 314.00 10.00 9 6.50 20.34 + + ++ + *++ + Angle PHI GLU- 45 283.00 303.00 13 8.52 26.79 + +++ + ++ ++ +++* Angle PSI GLU- 45 311.00 337.00 7 3.50 10.13 *+ ++ + ++ Angle PSI THR 46 307.00 333.00 8 5.63 33.03 *++ + + ++ + Angle PHI VAL 47 286.00 306.00 14 10.16 21.09 ++ +++ ++ +*+++++ Angle PSI VAL 47 304.00 324.00 10 6.06 17.07 + + ++ +*+++ + Angle PSI ILE 48 308.00 328.00 6 3.14 13.87 + +*++ + Angle PSI TRP 51 110.00 138.00 18 11.85 16.96 ++++ ++++++++ +++*++ Angle PHI ARG+ 53 285.00 305.00 15 7.16 18.56 +++++++++++ +*+ + Angle PSI ARG+ 53 314.00 334.00 18 7.98 14.78 ++++++++++++*+ ++++ Angle PHI GLU- 54 256.00 286.00 6 3.47 13.65 + ++ + + * Angle PHI THR 61 232.00 276.00 15 11.24 26.76 +++++ +++ ++*+++ + Angle PHI LYS+ 66 235.00 281.00 11 7.06 20.58 ++ +++ +* + +++ Angle PSI LYS+ 66 118.00 152.00 15 12.14 33.93 +++++ +++ + ++*+++ Angle PHI LEU 67 223.00 259.00 17 14.67 38.94 ++++++ +++ + ++*++++ Angle PSI LEU 67 135.00 155.00 18 16.52 38.89 +++ ++++++++++++*++ Angle PHI ILE 68 227.00 253.00 19 16.96 31.67 ++++++++ ++++++++++* Angle PSI ILE 68 110.00 146.00 11 5.57 14.02 + +++ + ++ ++ +* Angle PHI SER 69 218.00 274.00 8 4.39 11.02 + + ++ +*+ + Angle PHI LYS+ 72 235.00 261.00 7 4.97 20.22 +++ + * ++ Angle PSI LYS+ 72 116.00 150.00 13 9.44 23.43 ++*+ + ++++ ++ ++ Angle PHI VAL 73 244.00 278.00 13 9.24 24.20 ++*+ + ++ ++ + + ++ Angle PSI VAL 73 107.00 137.00 9 6.72 26.20 ++ + *+ +++ + Angle PHI ASN 76 276.00 300.00 6 2.95 7.42 *+ ++ + + Angle PHI VAL 80 284.00 304.00 6 3.40 10.85 + + + * ++ Angle PHI LYS+ 81 287.00 307.00 6 3.87 11.36 + + + + +* Angle PHI SER 85 256.00 276.00 7 3.55 12.05 + * + + + + + Angle PSI SER 85 113.00 153.00 8 3.90 15.28 ++ +* + +++ Angle PHI LEU 90 254.00 298.00 14 6.99 18.97 + + ++*++++ +++++ Angle PSI LEU 90 119.00 151.00 11 6.45 15.57 + +++ +++ +*+ + Angle PHI GLY 92 77.00 97.00 6 3.97 17.20 + * + ++ + Angle PHI ALA 93 251.00 297.00 13 7.44 17.36 + + ++ +++++ +*++ Angle PSI ALA 93 109.00 151.00 15 9.69 33.00 + +++*++++ ++++ ++ Angle PHI VAL 94 245.00 279.00 9 6.79 23.78 + +*++ + ++ + Angle PSI VAL 94 119.00 147.00 11 6.02 13.11 ++ + +* ++ + ++ + Angle PHI THR 95 219.00 273.00 8 4.13 13.59 +* + ++ + + + Angle PSI THR 95 113.00 139.00 11 9.89 30.84 ++++ + +* + +++ Angle PHI THR 96 246.00 294.00 14 11.59 34.38 + + +++++ ++++ *++ Angle PSI THR 96 116.00 146.00 18 15.39 33.57 +++++++++++ *+++ +++ Angle PHI MET 97 248.00 292.00 20 22.01 34.94 ++*+++++++++++++++++ Angle PSI MET 97 120.00 166.00 18 16.71 40.40 +++ +* +++++++++++++ Angle PHI HIS+ 98 248.00 288.00 15 14.46 36.14 + + ++++*++++++ + + Angle PSI HIS+ 98 121.00 149.00 19 29.29 52.35 ++++++++++++ *++++++ Angle PHI VAL 99 242.00 268.00 20 30.44 47.37 ++++++*+++++++++++++ Angle PSI VAL 99 121.00 143.00 15 14.55 41.07 +++*+++ ++++ + + ++ Angle PHI ILE 100 227.00 273.00 15 12.96 32.66 ++++++ ++ +++ +*++ Angle PSI ILE 100 113.00 143.00 14 16.34 39.79 ++ ++++++*++ + ++ Angle PHI ILE 101 252.00 274.00 11 13.42 46.55 + + + ++ ++++*+ Angle PSI ILE 101 107.00 131.00 9 6.51 36.17 + + + + +* ++ + Angle PSI GLN 102 122.00 152.00 9 6.63 20.42 ++ + + +*++ + 100 violated distance constraints. 64 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 5.44 +/- 1.06 A (4.55..8.62 A) Average heavy atom RMSD to mean : 6.00 +/- 1.11 A (5.07..9.62 A)