Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 50.60 128 49.6 1.23 39 37.5 0.64 42 631.2 29.47 2 59.93 115 48.4 1.71 43 39.3 0.51 39 661.2 54.88 3 61.28 124 51.0 1.69 56 49.0 0.57 49 720.9 32.19 4 62.60 130 53.7 1.68 47 43.3 0.71 40 634.3 48.67 5 64.85 124 51.8 1.69 73 52.9 0.75 46 639.4 35.80 6 69.36 128 54.3 1.77 57 45.9 0.83 50 726.7 38.08 7 70.02 108 48.5 1.55 73 49.7 0.92 41 745.7 40.14 8 70.13 119 53.6 1.43 71 53.0 0.64 39 634.9 32.88 9 70.86 134 54.7 1.22 65 46.7 0.59 53 821.4 47.48 10 70.99 132 55.2 2.39 55 45.1 0.59 47 725.3 49.94 11 71.38 110 50.4 1.94 50 40.6 0.47 47 827.9 50.68 12 71.40 137 58.2 1.52 61 47.2 0.82 45 689.9 36.80 13 71.47 123 54.6 1.54 65 52.2 0.74 44 728.8 37.78 14 72.07 142 59.0 1.46 59 43.9 0.55 51 823.5 36.23 15 72.62 132 59.6 1.75 47 42.0 0.66 47 756.8 52.87 16 72.94 134 60.0 1.67 60 44.7 0.78 46 728.4 38.83 17 73.20 130 59.1 1.48 76 53.3 0.51 42 702.2 42.00 18 73.72 129 58.6 1.18 70 52.7 0.62 51 761.4 45.75 19 73.98 143 61.8 1.26 58 45.4 0.60 40 726.1 47.53 20 74.00 129 59.7 1.50 67 53.4 0.74 43 650.3 31.51 Ave 68.87 128 55.1 1.58 60 46.9 0.66 45 716.8 41.48 +/- 5.89 9 4.1 0.27 10 4.9 0.12 4 61.2 7.51 Min 50.60 108 48.4 1.18 39 37.5 0.47 39 631.2 29.47 Max 74.00 143 61.8 2.39 76 53.4 0.92 53 827.9 54.88 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 QD1 LEU 74 - HA ASN 89 5.02 11 0.37 1.27 +* +++++++ ++ # peak 40 # SUP 1.60 Upper QD1 LEU 74 - HB2 PRO 104 5.04 8 0.18 1.14 ++ + ++ +*+ # peak 47 # SUP 1.53 HB3 LYS+ 72 - QD1 LEU 74 # SUP 1.54 Upper QG1 VAL 47 - HE3 TRP 51 4.33 12 0.40 1.38 + ++ +* + + ++ +++ # peak 101 # SUP 1.78 QG2 VAL 47 - HE3 TRP 51 # SUP 1.66 Upper HA LYS+ 44 - QG2 VAL 62 4.25 8 0.10 0.61 + ++ ++ +* + # peak 116 # SUP 2.19 HA ILE 48 - QG2 VAL 62 # SUP 1.15 Upper QD1 LEU 74 - HA ASN 89 4.77 8 0.13 0.57 +* ++ + ++ + # peak 119 # SUP 1.60 QD1 LEU 74 - HD3 PRO 104 # SUP 2.08 Upper HG3 GLU- 45 - QG2 VAL 62 4.33 10 0.16 0.58 +++ *+ ++ ++ + # peak 142 # SUP 2.04 HA1 GLY 58 - QG2 VAL 62 # SUP 0.27 Upper HA PRO 112 - HB2 LYS+ 113 4.37 18 0.22 0.43 ++++++++ +++++ ++++* # peak 143 # SUP 1.92 HG3 GLU- 18 - HA PRO 104 # SUP 0.21 Upper HE22 GLN 102 - QB ALA 103 3.71 14 0.25 0.88 + + + +++++++* +++ # peak 165 # SUP 1.18 HN ARG+ 84 - QB ALA 103 # SUP 0.56 Upper QE PHE 21 - QD1 LEU 43 5.13 7 0.12 0.46 ++ +++ + * # peak 168 # SUP 3.10 Upper HZ PHE 21 - QD1 LEU 43 4.66 14 0.31 0.80 ++ ++ ++++ *+ ++ ++ # peak 169 # SUP 1.81 QD PHE 21 - QD1 LEU 43 # SUP 2.99 Upper HA ASN 89 - QB ALA 103 3.97 15 0.38 0.89 ++++++ +++ *+++++ # peak 173 # SUP 4.56 Upper HA ASN 89 - QB ALA 103 4.06 14 0.22 0.59 ++++++ ++ *+++++ # peak 187 # SUP 4.56 QB ALA 103 - HA VAL 105 # SUP 1.33 Upper HA VAL 73 - HB3 PRO 104 4.00 17 0.77 2.39 + ++++ +*++++++++++ # peak 301 # SUP 1.00 HA VAL 73 - HG2 GLN 102 # SUP 0.68 HA VAL 73 - HG2 PRO 104 # SUP 1.22 HA VAL 73 - HB3 GLU- 75 # SUP 1.38 Upper HA ASN 89 - QG2 VAL 105 4.53 12 0.27 0.94 +++ ++++ + + *++ # peak 372 # SUP 2.26 QG2 VAL 87 - HA ASN 89 # SUP 5.33 HA VAL 73 - QG2 VAL 105 # SUP 0.47 Upper HG3 PRO 86 - QG2 VAL 87 3.54 12 0.19 0.45 + + ++ ++ +++ + *+ # peak 391 # SUP 4.84 Upper QD1 ILE 68 - HA VAL 73 3.96 16 0.53 1.09 +++ +++ ++*++++++ + # peak 425 # SUP 0.02 HA VAL 73 - HG LEU 74 # SUP 0.02 HA VAL 73 - QG2 ILE 101 # SUP 0.02 QG2 ILE 101 - HA LYS+ 110 # SUP 0.02 Upper QG2 VAL 87 - HA ASN 89 4.43 10 0.14 0.63 ++* +++++ + + # peak 440 # SUP 5.33 HA ASN 89 - QG2 VAL 105 # SUP 2.26 QG2 VAL 105 - HA GLU- 107 # SUP 0.53 QG2 VAL 87 - HA PRO 116 # SUP 0.55 QG2 VAL 87 - HA ASP- 115 # SUP 0.70 Upper HA THR 106 - HA LYS+ 110 3.62 13 0.29 1.03 *++ +++ +++ +++ + # peak 526 # SUP 0.70 HA VAL 73 - HA VAL 94 # SUP 2.57 HA THR 106 - HA GLU- 109 # SUP 0.33 Upper HA ASN 89 - QB ALA 91 3.78 8 0.14 0.51 ++ *++ + + + # peak 679 # SUP 1.79 HA GLU- 18 - QB ALA 91 # SUP 1.38 HA VAL 73 - QB ALA 91 # SUP 0.75 Upper HG3 PRO 86 - HB3 SER 88 4.72 6 0.13 0.51 *+ + + + + # peak 726 # SUP 2.80 Upper HA SER 88 - HA ASN 89 4.62 11 0.21 0.65 +++ ++ + +++* + # peak 756 # SUP 4.21 HA LEU 17 - HA SER 88 # SUP 0.72 Upper HA GLU- 75 - QG2 ILE 101 4.79 7 0.13 0.64 + *+ + + + + # peak 759 # SUP 2.34 HA ASN 89 - QG2 ILE 101 # SUP 1.65 HA VAL 73 - QG2 ILE 101 # SUP 1.06 Upper HG LEU 74 - QG2 ILE 101 4.12 8 0.20 1.14 ++ + + * ++ + # peak 789 # SUP 4.25 HB3 LEU 74 - QG2 ILE 101 # SUP 2.51 QG2 ILE 101 - QB ALA 103 # SUP 0.65 Upper QG2 ILE 29 - HB ILE 48 4.67 9 0.13 0.61 + ++ + + + + * + # peak 905 # SUP 1.23 HG12 ILE 29 - HB ILE 48 # SUP 2.34 Upper HA PRO 52 - HA ARG+ 53 4.47 11 0.16 0.30 ++*+ + + + + + + + # peak 932 # SUP 1.31 Upper HA LEU 43 - HB ILE 68 4.96 14 0.46 1.40 + ++ ++ + *+++ ++++ # peak 941 # SUP 2.46 HA LEU 43 - HB3 LYS+ 66 # SUP 0.14 Upper QD1 ILE 29 - HE3 TRP 51 4.93 7 0.12 0.50 ++ +++ + * # peak 977 # SUP 2.16 Upper HA LEU 23 - QD1 ILE 29 4.80 10 0.17 0.57 + +++ *++ + + + # peak 988 # SUP 1.43 Upper HA SER 85 - HB2 PRO 86 3.86 20 0.69 0.79 ++++++++*+++++++++++ # peak 991 # SUP 3.76 HA SER 85 - HB3 PRO 86 # SUP 4.28 HA GLU- 56 - HA1 GLY 58 # SUP 3.35 Upper HA SER 85 - HA ASN 89 3.51 12 0.19 0.52 ++ + +*+++++++ # peak 1014 # SUP 2.75 HA GLU- 18 - HA ASN 89 # SUP 5.67 HA GLU- 75 - HA ILE 101 # SUP 0.86 HA SER 85 - HA PRO 86 # SUP 1.89 HA GLU- 75 - HA VAL 99 # SUP 0.51 HA VAL 73 - HA GLU- 75 # SUP 1.09 Upper HA GLU- 18 - HG LEU 74 4.37 12 0.39 1.04 ++++ *+++ + ++ + # peak 1096 # SUP 3.93 HA GLU- 18 - QD1 ILE 68 # SUP 0.24 Upper HB2 PRO 59 - HA LYS+ 60 3.89 11 0.19 0.58 + + ++ ++*++ + + # peak 1101 # SUP 2.87 HB3 PRO 59 - HA LYS+ 60 # SUP 2.63 Upper QD1 ILE 19 - QE PHE 34 4.30 11 0.14 0.77 + +++ ++ +++ +* # peak 1108 # SUP 1.62 QD1 ILE 19 - HZ PHE 34 # SUP 1.90 QD1 ILE 19 - QD PHE 34 # SUP 2.90 Upper HA LYS+ 44 - QD1 ILE 68 5.01 13 0.34 1.12 +++ ++++* ++ + + + # peak 1112 # SUP 0.62 QD1 ILE 68 - HA VAL 73 # SUP 0.02 Upper QD1 ILE 48 - HN VAL 62 4.88 9 0.19 0.73 *+ +++ ++ + + # peak 1126 # SUP 3.54 Upper QD1 ILE 48 - HN THR 61 4.81 9 0.14 0.44 ++ + +++* + + # peak 1129 # SUP 1.96 Upper QD1 ILE 48 - HA THR 61 4.64 9 0.23 1.00 +* + + + + + ++ # peak 1132 # SUP 2.24 Upper HB3 LEU 17 - HA LEU 90 3.72 6 0.09 0.73 +*++ + + # peak 1152 # SUP 3.49 HG LEU 17 - HA LEU 90 # SUP 3.37 Upper HG LEU 74 - QD1 ILE 101 4.16 6 0.11 0.53 + ++ ++* # peak 1273 # SUP 5.27 HB3 LEU 74 - QD1 ILE 101 # SUP 2.41 Upper HD3 PRO 86 - HA ASN 89 3.80 11 0.17 0.53 + ++++ *+ ++++ # peak 1283 # SUP 3.39 HD2 PRO 86 - HA ASN 89 # SUP 2.86 Upper HD3 PRO 86 - HA ASN 89 3.75 17 0.33 0.72 ++++ +++++ +*+ +++++ # peak 1287 # SUP 3.39 Upper HA ASN 89 - HD3 PRO 104 3.24 10 0.41 1.16 +++ +++* + + + # peak 1325 # SUP 5.15 Upper HB3 LEU 67 - HB ILE 68 4.41 20 0.48 0.98 +*++++++++++++++++++ # peak 1365 # SUP 4.31 Upper HA2 GLY 26 - HA ILE 48 3.96 17 0.40 1.02 ++++ +++*+++ + +++++ # peak 1389 # SUP 2.00 HA1 GLY 26 - HA ILE 48 # SUP 2.74 Upper HB2 LEU 17 - HB3 GLU- 18 3.81 15 0.44 0.93 ++ + + +++++*+++++ # peak 1396 # SUP 3.74 Upper HG3 LYS+ 44 - HA1 GLY 58 4.96 15 0.33 1.18 + ++ +++*+ + ++++++ # peak 1443 # SUP 0.57 Upper HB3 LYS+ 44 - HA1 GLY 58 4.81 17 0.44 1.02 +++ ++++++ +++ ++++* # peak 1470 # SUP 0.75 HB3 LYS+ 44 - HA2 GLY 58 # SUP 0.57 HA1 GLY 58 - HB3 LYS+ 63 # SUP 0.30 Upper HB ILE 19 - QE PHE 34 4.49 10 0.16 0.50 + * + + +++ +++ # peak 1514 # SUP 1.79 HB ILE 19 - HZ PHE 34 # SUP 1.62 HB ILE 19 - QD PHE 34 # SUP 2.73 HB3 LEU 23 - HZ2 TRP 51 # SUP 1.49 Upper HA ASN 89 - HB3 LEU 90 5.16 6 0.11 0.52 + + + +* + # peak 1522 # SUP 4.94 HB ILE 19 - HA ASN 89 # SUP 2.14 HB ILE 19 - HA MET 97 # SUP 0.26 Upper QD1 ILE 19 - HE2 LYS+ 20 4.94 7 0.10 0.50 +* + + +++ # peak 1670 # SUP 2.18 HG12 ILE 19 - HE2 LYS+ 20 # SUP 2.99 HE2 LYS+ 20 - QG2 VAL 94 # SUP 0.40 Upper HA LEU 43 - HB ILE 68 5.25 11 0.26 1.05 ++ + + *+ + ++++ # peak 1679 # SUP 2.46 HA LYS+ 44 - HB ILE 68 # SUP 2.54 Upper HG LEU 74 - HB ILE 100 5.14 7 0.19 1.26 + +++ *++ # peak 1748 # SUP 4.28 Upper HB VAL 62 - HG3 GLU- 64 3.97 15 0.45 1.09 + + +++++ ++*++++ + # peak 1805 # SUP 0.02 HB2 LYS+ 44 - HG3 GLU- 64 # SUP 0.02 HB2 GLU- 45 - HG3 GLU- 64 # SUP 0.02 Upper HN GLU- 18 - HG3 GLU- 18 5.16 8 0.08 0.22 ++*+ + ++ + # peak 1812 # SUP 5.98 Upper HG2 GLU- 18 - HA ASN 89 4.85 10 0.24 1.07 ++ ++ ++ ++ *+ # peak 1818 # SUP 5.30 Upper HG3 GLU- 56 - HA1 GLY 58 3.73 7 0.15 1.29 + * + + ++ + # peak 1820 # SUP 4.04 Upper QD1 ILE 19 - HB3 LYS+ 20 4.49 7 0.12 0.87 + + + +* + + # peak 1849 # SUP 3.67 QD1 ILE 19 - HB2 LYS+ 20 # SUP 2.93 HG12 ILE 19 - HB3 LYS+ 20 # SUP 3.08 HG12 ILE 19 - HB2 LYS+ 20 # SUP 3.35 Upper HB3 PRO 31 - HA ILE 68 4.82 12 0.26 0.82 +++* +++ + ++ + + # peak 1893 # SUP 2.09 Upper HB3 LYS+ 72 - HA VAL 73 4.35 7 0.09 0.39 + +*++ + + # peak 1913 # SUP 3.57 HA LYS+ 60 - HB2 LYS+ 66 # SUP 0.55 HB3 LYS+ 72 - HA VAL 94 # SUP 4.15 Upper HB3 MET 97 - QG2 VAL 99 4.99 7 0.20 1.18 ++ + + ++* # peak 1921 # SUP 1.44 HG13 ILE 68 - HB3 MET 97 # SUP 0.71 Upper HB3 LYS+ 72 - HN VAL 94 4.32 7 0.07 0.43 + + *+ ++ + # peak 1924 # SUP 4.92 Upper HA ASN 89 - HG2 GLN 102 4.98 7 0.15 0.85 + + + + + + * # peak 1927 # SUP 2.79 Upper HG LEU 74 - HG2 GLN 102 4.04 6 0.07 0.36 + * ++ + + # peak 1933 # SUP 2.26 Upper HB3 LYS+ 72 - QG1 VAL 94 3.99 14 0.40 1.68 +++*++ + ++ ++ +++ # peak 1934 # SUP 4.40 Upper QD1 ILE 101 - HG2 GLN 102 4.67 14 0.34 1.03 +* +++++ ++++ ++ + # peak 1936 # SUP 1.16 Upper HG2 PRO 112 - HB2 LYS+ 113 3.46 19 0.39 0.50 ++* ++++++++++++++++ # peak 1949 # SUP 2.00 Upper HB VAL 87 - HB2 SER 88 4.42 14 0.43 0.76 + + ++ ++++*+++ ++ # peak 2031 # SUP 2.76 HB VAL 87 - HA ASN 89 # SUP 3.48 Upper HA ASN 89 - HB2 PRO 104 5.04 8 0.17 0.59 + +++ ++*+ # peak 2033 # SUP 6.49 Upper HA ASN 89 - HB3 PRO 104 3.98 10 0.36 1.29 ++ ++ ++* ++ + # peak 2066 # SUP 5.27 HA SER 88 - HB3 PRO 104 # SUP 0.75 HA VAL 73 - HB3 PRO 104 # SUP 1.00 Upper HB3 GLU- 18 - HB3 GLN 102 3.44 13 0.32 0.89 + ++ ++ *+++++++ # peak 2146 # SUP 0.75 Upper HN ASN 89 - HB3 GLN 102 4.39 6 0.10 0.39 * + ++ + + # peak 2173 # SUP 0.75 Upper HG2 GLU- 45 - HB2 GLU- 50 4.74 11 0.27 0.84 + ++ ++ +++*++ # peak 2315 # SUP 2.88 HG3 GLU- 45 - HB2 GLU- 50 # SUP 2.76 Upper HB2 GLU- 45 - HB2 GLU- 50 3.87 13 0.36 1.18 + +++ ++++++ *++ # peak 2325 # SUP 3.02 HB3 GLU- 45 - HB2 GLU- 50 # SUP 3.57 Upper HB2 LEU 67 - HG13 ILE 68 4.75 12 0.33 1.54 ++ ++++ *+++ ++ # peak 2466 # SUP 3.39 HB2 LEU 67 - HG12 ILE 68 # SUP 3.23 HG13 ILE 68 - HB3 MET 97 # SUP 0.71 HG12 ILE 68 - HB3 MET 97 # SUP 0.75 Upper HG13 ILE 19 - HA ILE 68 5.09 6 0.14 1.03 +*+ ++ + # peak 2485 # SUP 2.77 Upper QD2 LEU 67 - HB ILE 68 3.89 9 0.11 0.57 + ++ +* + ++ + # peak 2526 # SUP 5.23 HG LEU 74 - HG12 ILE 100 # SUP 4.04 Upper QD1 LEU 74 - HG12 ILE 100 5.02 7 0.13 0.67 + * + + ++ + # peak 2531 # SUP 0.75 Upper HA ASN 89 - HG LEU 90 5.00 9 0.15 0.65 + +++ ++ * ++ # peak 2540 # SUP 3.41 HG LEU 74 - HA ASN 89 # SUP 1.58 Upper HB VAL 73 - HG LEU 74 4.36 15 0.32 1.05 +++++++ + + ++ *+++ # peak 2569 # SUP 3.17 HG LEU 74 - HB2 PRO 104 # SUP 1.67 HG LEU 90 - HB2 PRO 104 # SUP 0.75 HB3 LYS+ 72 - HG LEU 74 # SUP 2.26 Upper HG LEU 74 - HB ILE 100 4.12 11 0.26 0.96 + +++ + +++ + * + # peak 2572 # SUP 4.28 HG LEU 74 - HG12 ILE 101 # SUP 5.00 Upper HG LEU 74 - QD1 ILE 101 4.53 14 0.44 1.08 +*++++ +++ ++ + ++ # peak 2585 # SUP 5.27 Upper HG LEU 17 - HA ASN 89 4.87 7 0.11 0.72 *+ + ++ + + # peak 2617 # SUP 6.89 HG LEU 17 - HA LEU 90 # SUP 3.37 Upper QD2 LEU 74 - HA ASN 89 4.18 13 0.32 1.01 +++*+++++ ++ ++ # peak 2673 # SUP 1.58 Upper QD2 LEU 74 - HB3 GLU- 75 4.31 7 0.15 1.02 + ++ +*+ + # peak 2674 # SUP 3.13 Upper QD2 LEU 74 - HG12 ILE 101 3.55 9 0.19 0.86 + +++ *+ ++ + # peak 2676 # SUP 1.42 QD2 LEU 74 - HB ILE 100 # SUP 1.21 Upper HA1 GLY 30 - HG3 PRO 31 4.45 9 0.24 1.14 + * + ++ ++++ # peak 2696 # SUP 2.28 Upper QD1 LEU 17 - HA ASN 89 4.29 6 0.09 0.53 + ++++ * # peak 2720 # SUP 6.28 HA ASN 89 - QD1 LEU 90 # SUP 5.03 Upper HG2 LYS+ 20 - HG13 ILE 100 2.83 15 0.39 1.17 ++ ++++*++++++++ # peak 2783 # SUP 2.97 HG2 LYS+ 20 - HG LEU 74 # SUP 1.89 Upper QD2 LEU 23 - HN ILE 29 4.82 6 0.11 0.59 + + ++ * + # peak 2865 # SUP 2.99 Upper HB2 SER 85 - HN ASN 89 4.99 9 0.10 0.50 + + + +*++ + + # peak 2969 # SUP 0.75 Upper HB3 GLU- 75 - QG2 ILE 101 3.92 6 0.18 0.98 + + *++ + # peak 3304 # SUP 4.72 Upper HD3 LYS+ 20 - HB2 ASP- 28 5.30 7 0.19 0.90 + ++ ++*+ # peak 3327 # SUP 1.79 HB2 LYS+ 20 - HB2 ASP- 28 # SUP 3.03 HB3 LYS+ 20 - HB2 ASP- 28 # SUP 2.99 Upper HG2 LYS+ 20 - HB2 ASP- 28 5.50 15 0.32 1.22 +++++ ++*++++ ++ + # peak 3328 # SUP 2.70 HB2 ASP- 28 - QG1 VAL 99 # SUP 0.35 Upper HB2 LYS+ 20 - HB3 ASP- 28 5.50 12 0.25 1.12 + + +++ ++ + +++* # peak 3329 # SUP 2.99 HD3 LYS+ 20 - HB3 ASP- 28 # SUP 1.78 HB3 LYS+ 20 - HB3 ASP- 28 # SUP 2.99 Upper HA1 GLY 71 - QG2 VAL 94 5.40 15 0.28 0.87 ++ + +*+++++ + + +++ # peak 3331 # SUP 1.83 Upper HB2 LEU 67 - HB ILE 68 5.26 9 0.13 0.52 +++ + + * + ++ # peak 3333 # SUP 5.83 HB3 LYS+ 32 - HB ILE 68 # SUP 0.43 HD3 LYS+ 32 - HB ILE 68 # SUP 0.10 Upper QD1 LEU 23 - HA1 GLY 58 4.55 9 0.28 1.35 +++ + * + + + + # peak 3374 # SUP 0.75 Upper HG LEU 17 - QD2 LEU 90 3.55 7 0.16 0.71 + + + * ++ + # peak 3388 # SUP 2.31 HB3 LEU 17 - QD2 LEU 90 # SUP 0.99 Upper QD2 LEU 23 - HA1 GLY 58 5.24 9 0.15 0.68 + + + + +*+ ++ # peak 3394 # SUP 0.75 QD2 LEU 23 - HB2 HIS+ 98 # SUP 0.41 Upper QD2 LEU 17 - HA ASN 89 5.50 9 0.10 0.48 *+ + +++ ++ + # peak 3423 # SUP 5.25 Upper HG3 PRO 31 - HA ILE 68 5.50 6 0.22 1.03 + * ++ ++ # peak 3433 # SUP 1.50 Upper HN LYS+ 44 - HA VAL 62 5.50 13 0.33 1.71 * ++++++ + ++++ + # peak 3442 # SUP 0.93 Upper HG LEU 74 - HG12 ILE 100 4.44 6 0.10 0.48 + + + * ++ # peak 3472 # SUP 4.04 QG2 VAL 99 - HG12 ILE 100 # SUP 1.16 Upper HG13 ILE 19 - HN ILE 68 5.18 14 0.29 0.73 ++++++++* ++ ++ + # peak 3489 # SUP 2.55 Upper HB3 ARG+ 22 - HB2 HIS+ 98 5.30 6 0.09 0.59 +++* + + # peak 3537 # SUP 2.04 HB3 MET 97 - HB2 HIS+ 98 # SUP 3.32 Upper HB3 ARG+ 22 - HB3 HIS+ 98 5.50 6 0.11 0.47 ++* + ++ # peak 3541 # SUP 1.83 HB3 MET 97 - HB3 HIS+ 98 # SUP 3.29 Upper HA LYS+ 44 - HB2 GLU- 45 4.97 18 0.38 0.64 +++*++ + +++++++++++ # peak 3560 # SUP 4.34 HA LYS+ 44 - HB3 GLU- 45 # SUP 4.78 Upper HA ILE 48 - HB2 GLU- 50 5.50 12 0.30 1.12 + +*++ +++ + + + + # peak 3562 # SUP 2.97 HA LYS+ 44 - HB2 GLU- 50 # SUP 2.63 Upper HE1 TRP 51 - HB3 LYS+ 55 5.48 7 0.12 0.60 * + + + +++ # peak 3568 # SUP 2.61 Upper HB3 LYS+ 20 - HG3 PRO 31 5.29 11 0.37 1.41 + +++ +++++ + * # peak 3637 # SUP 2.40 HB3 LYS+ 20 - HB ILE 29 # SUP 2.75 HB2 LYS+ 20 - HB ILE 29 # SUP 3.09 HB2 LYS+ 20 - HG3 PRO 31 # SUP 2.03 Upper HG2 GLU- 18 - HG LEU 74 4.96 7 0.12 0.82 + + ++ + * + # peak 3639 # SUP 4.17 Upper HG2 GLU- 18 - QD1 ILE 19 5.50 7 0.13 0.79 + ++*++ + # peak 3641 # SUP 2.84 HG2 GLU- 18 - QG2 VAL 94 # SUP 1.95 HG2 GLU- 18 - HG12 ILE 19 # SUP 2.39 Upper HA LYS+ 44 - HG3 GLU- 45 5.16 10 0.21 0.60 + ++ ++ +++ * + # peak 3645 # SUP 3.80 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.33 Upper HG3 GLU- 18 - HA ASN 89 4.75 6 0.08 0.47 ++ + + + * # peak 3651 # SUP 5.07 HG3 GLU- 18 - HA VAL 73 # SUP 1.50 HG3 GLU- 18 - HA ILE 101 # SUP 0.62 Upper HD3 PRO 31 - HB2 LEU 43 5.50 9 0.21 1.03 ++ ++* +++ + # peak 3726 # SUP 0.75 HD3 PRO 31 - HB3 LEU 43 # SUP 0.62 HA1 GLY 30 - HB2 LEU 43 # SUP 0.86 HB3 LEU 43 - HB3 SER 69 # SUP 0.57 Upper HA ASN 89 - HD2 PRO 104 2.40 13 0.32 0.90 +++ ++ +++ + +*++ # peak 3765 # SUP 6.51 Upper HG13 ILE 19 - QD1 ILE 68 3.64 8 0.14 0.72 +++ ++ + * + # peak 3796 # SUP 3.17 Upper QD1 ILE 68 - HB3 MET 97 3.70 16 0.36 1.18 ++ ++++++ +++++ *++ # peak 3797 # SUP 0.02 HB2 LEU 67 - QD1 ILE 68 # SUP 0.02 HD3 LYS+ 32 - QD1 ILE 68 # SUP 0.02 Upper QD1 ILE 29 - HB2 GLU- 50 5.50 7 0.15 1.02 * + +++ + + # peak 3798 # SUP 1.13 QD1 ILE 29 - HA1 GLY 58 # SUP 0.02 Upper HB3 ASP- 28 - QD1 ILE 29 5.50 7 0.12 0.55 + + + + + *+ # peak 3799 # SUP 3.83 Upper HB2 PHE 34 - QD1 LEU 43 5.50 6 0.07 0.26 *+ +++ + # peak 3831 # SUP 1.50 Upper HB2 GLU- 18 - QG1 VAL 94 3.84 12 0.37 1.67 +++++ +++*++ + # peak 3849 # SUP 1.82 QG1 VAL 94 - HG3 PRO 104 # SUP 0.26 Upper HG LEU 74 - QG2 VAL 94 4.04 7 0.12 0.56 ++ +*+ + + # peak 3853 # SUP 3.81 HG13 ILE 19 - QG2 VAL 94 # SUP 1.28 QB ALA 91 - QG2 VAL 94 # SUP 0.99 Upper HB2 GLU- 18 - QG2 VAL 94 4.45 10 0.17 0.50 ++ +++ + +++* # peak 3854 # SUP 2.20 QG2 VAL 94 - HG3 PRO 104 # SUP 0.25 HB3 GLU- 75 - QG2 VAL 94 # SUP 0.82 Upper HB THR 61 - QG2 VAL 62 4.97 7 0.10 0.43 * ++ ++ ++ # peak 3876 # SUP 3.89 Upper HA VAL 73 - HG3 PRO 104 4.86 10 0.16 0.65 +++ + ++ * +++ # peak 3884 # SUP 0.78 HB2 GLU- 18 - HA VAL 73 # SUP 1.13 HA VAL 73 - HB3 GLU- 75 # SUP 1.38 Upper QD PHE 21 - HB3 MET 97 4.46 9 0.42 1.58 ++ * ++ ++++ # peak 302 # SUP 0.75 QD PHE 21 - HB3 ARG+ 22 # SUP 1.82 Upper QD1 ILE 19 - QE PHE 34 4.46 12 0.17 0.55 + +++ + +*+ + + ++ # peak 318 # SUP 1.62 HG12 ILE 19 - QE PHE 34 # SUP 2.07 Upper HB2 LYS+ 78 - QE TYR 83 4.12 6 0.07 0.32 *++ + + + # peak 479 # SUP 1.26 Upper HD1 TRP 51 - HD2 PRO 52 4.71 9 0.14 0.40 + + + + +++ +* # peak 525 # SUP 2.77 HA ILE 48 - HD1 TRP 51 # SUP 1.28 Upper HZ2 TRP 51 - HB3 LYS+ 55 5.08 9 0.11 0.39 *+++ + + + + + # peak 527 # SUP 2.00 Upper HA TYR 83 - QE TYR 83 4.94 9 0.25 0.75 + +* + ++ +++ # peak 547 # SUP 2.17 Upper QD1 LEU 74 - QD TYR 83 4.84 13 0.34 0.96 +++ ++++++ +* ++ # peak 554 # SUP 2.25 Upper HG LEU 23 - HH2 TRP 51 4.61 7 0.14 0.64 + *+ ++ + + # peak 557 # SUP 1.50 Upper QG2 ILE 19 - QE PHE 34 4.77 6 0.08 0.61 + + + *++ # peak 561 # SUP 3.10 Upper QG2 ILE 19 - QD PHE 34 5.07 15 0.35 0.85 ++ +++* ++ + +++ +++ # peak 563 # SUP 1.88 Upper HG3 LYS+ 20 - QE PHE 21 4.77 9 0.25 1.40 + ++ + ++ * + + # peak 570 # SUP 1.57 QE PHE 21 - HG LEU 74 # SUP 0.67 QE PHE 21 - QG2 THR 46 # SUP 0.02 Upper QE PHE 21 - HB3 MET 97 4.84 8 0.18 0.84 + +* ++ +++ # peak 571 # SUP 0.75 QE PHE 21 - HB2 LEU 67 # SUP 1.07 QE PHE 21 - HB3 ARG+ 22 # SUP 1.56 Upper QG2 ILE 19 - QE PHE 21 4.79 6 0.08 0.50 * + +++ + # peak 575 # SUP 0.56 Upper HN LYS+ 66 - HB2 LEU 67 4.54 9 0.49 1.75 + + ++ + ++* + # peak 25 # SUP 1.69 Upper HA ASN 89 - HN GLN 102 4.85 11 0.25 0.81 + +++ ++* +++ + # peak 45 # SUP 3.70 HA GLU- 75 - HN GLN 102 # SUP 1.79 Upper HB3 GLU- 75 - HN ILE 101 4.30 15 0.41 1.07 ++++++++++ + ++ * + # peak 51 # SUP 3.01 Upper HB3 LYS+ 72 - HN THR 95 5.05 7 0.16 0.68 ++*+ + + + # peak 98 # SUP 3.35 HD3 LYS+ 72 - HN THR 95 # SUP 1.84 HB VAL 73 - HN THR 95 # SUP 1.67 Upper HN ARG+ 22 - HN ASP- 28 5.17 11 0.26 1.18 ++ ++ + + + + +*+ # peak 138 # SUP 0.55 HN ARG+ 22 - HN VAL 99 # SUP 0.50 Upper HN LEU 17 - HB2 GLU- 18 5.38 6 0.13 0.73 + + + ++* # peak 168 # SUP 4.08 Upper HA ILE 48 - HN TRP 51 3.80 17 0.40 0.76 +++++ *++++++++ +++ # peak 170 # SUP 2.32 HN TRP 51 - HD2 PRO 52 # SUP 3.06 Upper HN THR 96 - HB3 MET 97 5.29 12 0.33 1.30 ++ +++*+ +++++ # peak 191 # SUP 2.77 Upper HN LEU 17 - HA ASN 89 3.98 12 0.37 1.16 + ++*++ + ++ ++ + # peak 207 # SUP 6.84 Upper HN LEU 17 - HG2 GLU- 18 4.58 8 0.18 0.74 * + ++ ++ ++ # peak 211 # SUP 4.36 HN LEU 17 - HB3 GLN 102 # SUP 0.98 Upper HN LEU 17 - HG LEU 74 4.90 6 0.11 0.64 + ++ ++ * # peak 213 # SUP 3.16 HN LEU 17 - QG2 VAL 73 # SUP 0.25 HG13 ILE 68 - HN THR 96 # SUP 0.75 Upper HN GLU- 56 - HA1 GLY 58 4.57 11 0.29 0.99 + +*+++ ++++ + # peak 228 # SUP 1.88 Upper HN GLU- 18 - HG2 GLU- 18 4.27 10 0.14 0.68 ++*+ + ++ ++ + # peak 243 # SUP 6.97 Upper HN GLU- 18 - HA ASN 89 4.85 19 0.67 1.45 ++++ ++++*++++++++++ # peak 246 # SUP 6.61 Upper HA VAL 73 - HN ALA 93 4.09 13 0.32 0.82 +++++++++ + +*+ # peak 291 # SUP 2.30 HA LEU 90 - HN ALA 93 # SUP 1.27 Upper HN LYS+ 78 - HG3 LYS+ 78 4.43 10 0.12 0.43 +* + + +++ + ++ # peak 301 # SUP 4.17 Upper HN LYS+ 78 - HG2 LYS+ 78 4.65 9 0.14 0.75 * ++ + + ++ + + # peak 303 # SUP 4.87 Upper HN PHE 21 - HA2 GLY 30 4.16 8 0.13 0.55 +++ + + + * + # peak 312 # SUP 2.80 Upper HN LYS+ 72 - HN THR 95 4.46 9 0.23 0.97 ++ *+ ++++ + # peak 447 # SUP 2.11 HN SER 69 - HN LYS+ 72 # SUP 0.25 Upper HB3 LEU 17 - HN LEU 90 3.65 8 0.19 0.90 + +*++ ++ + # peak 491 # SUP 0.89 Upper QB ALA 91 - HN VAL 94 4.24 19 0.47 0.82 +++++++++++*+ ++++++ # peak 506 # SUP 1.07 HG LEU 74 - HN VAL 94 # SUP 1.85 HG13 ILE 19 - HN VAL 94 # SUP 0.51 Upper HA VAL 73 - HN VAL 94 3.29 11 0.31 1.55 + *+++ ++++++ # peak 507 # SUP 6.16 Upper HD3 LYS+ 72 - HN VAL 94 3.98 11 0.19 0.82 + + + + *++ ++ + + # peak 510 # SUP 2.55 HB VAL 73 - HN VAL 94 # SUP 3.03 Upper HN VAL 99 - QD1 ILE 101 5.32 8 0.19 0.74 ++*++ ++ + # peak 541 # SUP 0.68 Upper HA VAL 73 - HN VAL 94 3.31 10 0.23 1.22 *+++ ++++++ # peak 555 # SUP 6.16 HA ASN 89 - HN VAL 105 # SUP 3.65 Upper HN SER 85 - HA ASN 89 5.34 14 0.24 0.60 + ++++ + +++* ++++ # peak 589 # SUP 2.23 HA TYR 83 - HN SER 85 # SUP 1.29 Upper HN LYS+ 81 - HG3 ARG+ 84 4.43 16 0.38 0.61 ++++++++ +*++ + +++ # peak 707 # SUP 2.20 Upper HN THR 46 - HB2 GLU- 50 4.65 6 0.19 1.50 ++ + + +* # peak 714 # SUP 1.80 Upper HG3 LYS+ 78 - HN LYS+ 81 3.71 17 0.27 0.95 ++++++ ++++* ++++++ # peak 718 # SUP 3.75 HN THR 106 - HG2 LYS+ 110 # SUP 0.71 HN THR 106 - HG3 LYS+ 110 # SUP 0.58 Upper HN GLU- 50 - HG3 GLU- 50 4.01 11 0.22 0.53 ++* + ++ + +++ + # peak 726 # SUP 4.15 Upper HN GLU- 64 - HN VAL 65 4.04 7 0.10 0.46 + + ++ + + * # peak 744 # SUP 3.97 Upper HG LEU 43 - HN GLU- 45 4.67 13 0.31 1.26 ++ ++*++ ++++ + + # peak 752 # SUP 1.52 HN GLU- 45 - HB3 LEU 67 # SUP 0.75 Upper HN LYS+ 44 - HB3 LEU 67 4.59 17 0.51 1.00 ++++++ +*+++ +++ +++ # peak 780 # SUP 1.55 Upper HN LYS+ 44 - QG1 VAL 47 4.84 6 0.13 0.80 + ++ * + + # peak 781 # SUP 0.75 HN LYS+ 44 - QD1 LEU 67 # SUP 1.24 HN LYS+ 44 - QG2 VAL 47 # SUP 1.25 Upper HN THR 39 - HG LEU 43 4.32 13 0.21 1.10 + +++ ++ +++++*+ # peak 807 # SUP 0.75 Upper HN THR 39 - HA VAL 40 4.84 14 0.18 0.47 + + +++ + ++++*+ ++ # peak 808 # SUP 1.05 Upper HN SER 27 - HA ILE 48 4.44 17 0.62 1.46 ++ ++++ + +++*++++++ # peak 817 # SUP 1.06 Upper HA2 GLY 26 - HN ASP- 28 3.66 15 0.47 1.69 ++*++ + ++ +++++++ # peak 824 # SUP 1.58 HA1 GLY 26 - HN ASP- 28 # SUP 2.29 Upper HN THR 38 - QD1 LEU 67 4.75 10 0.14 0.69 + * +++ +++ + + # peak 864 # SUP 0.75 HN THR 38 - QG1 VAL 40 # SUP 1.21 Upper HN GLU- 64 - HA VAL 65 4.74 6 0.12 0.71 + + + + + * # peak 892 # SUP 2.12 Upper HN SER 41 - HA ALA 42 4.61 20 0.33 0.85 +++++++++++++++++*++ # peak 934 # SUP 1.31 Upper HB3 LYS+ 55 - HN ASN 57 4.66 9 0.14 0.67 * ++++ + + + + # peak 945 # SUP 1.04 Upper HZ2 TRP 51 - HG3 LYS+ 55 4.20 12 0.29 0.95 *++ + +++ + ++++ # peak 950 # SUP 1.99 Upper HD22 ASN 57 - HA1 GLY 58 4.47 14 0.23 0.54 ++ ++ ++*+ ++++++ # peak 964 # SUP 2.74 Upper HA VAL 73 - HN GLY 92 3.71 10 0.11 0.33 +*++++ + + ++ # peak 1017 # SUP 2.08 HA ASN 89 - HN GLY 92 # SUP 1.21 HA GLU- 18 - HN GLY 92 # SUP 0.70 Upper HB2 PRO 59 - HN THR 61 4.35 13 0.27 0.58 ++ + +++ *+++ ++ + # peak 1037 # SUP 3.11 HB3 PRO 59 - HN THR 61 # SUP 2.99 HN THR 61 - HB2 LYS+ 66 # SUP 1.03 Upper HN THR 61 - HG2 GLU- 64 4.81 7 0.20 1.18 ++ + +* ++ # peak 1039 # SUP 0.62 HN THR 61 - HB VAL 62 # SUP 2.68 HB2 LYS+ 44 - HN THR 61 # SUP 0.16 Upper QD1 ILE 48 - HN THR 61 4.84 7 0.10 0.36 ++ + + * + + # peak 1044 # SUP 1.96 HG13 ILE 48 - HN THR 61 # SUP 0.75 Upper HB ILE 48 - HN GLY 58 5.12 9 0.13 0.47 ++++* + + + + # peak 1065 # SUP 0.96 Upper HN GLY 71 - QG2 VAL 94 4.22 14 0.30 0.73 ++ ++ + +++*++ +++ # peak 1074 # SUP 1.83 QD1 ILE 19 - HN GLY 71 # SUP 0.34 Upper HA SER 69 - HN GLY 71 5.50 8 0.10 0.42 +++++ + + * # peak 1078 # SUP 1.42 Upper HN PHE 21 - HB ILE 29 5.02 10 0.40 1.48 + + +++ + +* ++ # peak 1144 # SUP 4.90 Upper HN LYS+ 20 - HA2 GLY 30 4.73 13 0.38 1.11 ++*+ ++++ ++++ + # peak 1163 # SUP 1.96 Upper HN VAL 47 - HA ILE 48 4.83 12 0.21 0.61 *+ ++ ++ + ++ +++ # peak 1170 # SUP 4.64 Upper HN ILE 19 - HA2 GLY 30 5.50 7 0.20 0.98 *++ + +++ # peak 1175 # SUP 0.57 HN ILE 19 - HA ASN 89 # SUP 1.83 HN ILE 19 - HA PRO 31 # SUP 0.58 Upper HG2 LYS+ 78 - HN LYS+ 81 5.50 8 0.09 0.49 ++ ++ *++ + # peak 1182 # SUP 1.55 Upper HN GLU- 45 - QG2 THR 46 5.50 8 0.10 0.46 + + + *+ + + + # peak 1183 # SUP 3.87 Angle PSI LEU 17 116.00 146.00 17 13.51 30.37 + ++++++++* ++ +++++ Angle PHI LYS+ 20 204.00 242.00 6 3.97 15.21 + + ++ + * Angle PSI LYS+ 20 128.00 162.00 8 4.96 19.59 + + + ++* + + Angle PHI PHE 21 237.00 261.00 7 5.04 15.76 + + ++ ++ * Angle PSI PHE 21 106.00 132.00 10 8.50 27.33 + + + + +++* + + Angle PHI ARG+ 22 225.00 267.00 7 4.85 21.80 + *+ + + ++ Angle PHI THR 24 276.00 298.00 6 3.84 17.40 + + +*+ + Angle PHI ASP- 28 210.00 256.00 15 8.34 32.19 ++* ++ + +++++++++ Angle PHI ILE 29 214.00 268.00 8 6.94 25.46 + * ++ ++ + + Angle PSI PRO 31 128.00 150.00 12 6.71 17.88 +*+ +++ + + ++++ Angle PHI LYS+ 32 205.00 253.00 8 4.09 13.21 +++ + + + * + Angle PSI LYS+ 32 137.00 157.00 16 11.11 48.67 +++*+ ++++ +++++++ Angle PHI ALA 33 246.00 278.00 15 11.44 41.43 +++*+ ++++ ++++++ Angle PHI VAL 40 282.00 302.00 8 3.53 9.75 + ++ + +*+ + Angle PHI SER 41 281.00 301.00 9 6.45 29.69 + + ++ +++ +* Angle PSI LEU 43 314.00 338.00 7 4.55 15.01 + +++ + * + Angle PSI LYS+ 44 314.00 10.00 6 3.94 18.28 + ++ + * + Angle PHI GLU- 45 283.00 303.00 7 3.95 14.68 ++ * + + + + Angle PSI GLU- 45 311.00 337.00 14 9.15 19.79 ++ ++*++++++++ + Angle PHI THR 46 286.00 306.00 9 5.45 17.95 * ++ ++ ++ ++ Angle PSI THR 46 307.00 333.00 7 4.12 16.94 + ++ * + ++ Angle PHI VAL 47 286.00 306.00 15 18.29 39.68 + +++ ++*++++++++ Angle PSI VAL 47 304.00 324.00 14 12.92 47.48 +++ ++*++ ++++ + + Angle PHI ILE 48 291.00 311.00 14 10.03 40.97 +++ +++*++++++ + Angle PSI ILE 48 308.00 328.00 16 8.89 21.56 +++++ + ++++++*+++ Angle PHI TRP 51 251.00 281.00 6 2.75 6.06 *+ + + ++ Angle PSI TRP 51 110.00 138.00 18 16.42 28.04 + *+++++ +++++++++++ Angle PSI ARG+ 53 314.00 334.00 20 20.42 54.88 +*++++++++++++++++++ Angle PHI GLU- 54 256.00 286.00 16 14.01 35.73 +++++*+ +++++ + +++ Angle PSI GLU- 54 331.00 13.00 6 4.60 16.76 + *++ + + Angle PHI THR 61 232.00 276.00 16 10.01 19.94 ++++++*+++ +++ ++ + Angle PSI THR 61 147.00 175.00 6 5.02 39.90 + *+ +++ Angle PHI VAL 62 289.00 309.00 9 5.25 16.45 + ++ + *++++ Angle PSI VAL 65 92.00 130.00 16 14.37 34.91 ++++++++ +++*++++ Angle PHI LYS+ 66 235.00 281.00 12 10.91 36.25 ++ ++++ + +*+ ++ Angle PSI LYS+ 66 118.00 152.00 6 4.10 12.49 ++ ++ + * Angle PSI LEU 67 135.00 155.00 18 12.91 24.97 + ++++++++ ++++++++* Angle PHI ILE 68 227.00 253.00 14 11.71 50.68 + ++++ +++*+ ++ + + Angle PHI SER 69 218.00 274.00 10 4.34 15.12 + ++ * + + + + ++ Angle PSI LYS+ 72 116.00 150.00 10 6.43 35.56 ++ + * + +++ ++ Angle PHI VAL 73 244.00 278.00 9 6.05 21.27 + + *+ +++ ++ Angle PSI VAL 73 107.00 137.00 11 6.37 16.55 ++ + *+ +++ +++ Angle PHI LEU 90 254.00 298.00 13 10.37 25.01 * + ++++ ++ +++ ++ Angle PHI GLY 92 77.00 97.00 8 5.46 22.16 ++ + +* ++ + Angle PSI GLY 92 349.00 11.00 10 5.82 16.30 ++ + + +*++ + + Angle PHI ALA 93 251.00 297.00 19 12.95 31.69 ++++++*+++++++++++ + Angle PSI ALA 93 109.00 151.00 18 16.07 25.89 ++ + +++*+++++++++++ Angle PHI VAL 94 245.00 279.00 16 12.12 23.84 ++++ + *++++++++ ++ Angle PSI VAL 94 119.00 147.00 14 6.77 16.61 + +++++++ *++ +++ Angle PHI THR 95 219.00 273.00 9 4.03 12.42 + + ++ ++* + + Angle PSI THR 95 113.00 139.00 15 12.68 38.83 +++ ++++ + ++ *++++ Angle PHI THR 96 246.00 294.00 12 10.87 31.11 +++ ++ + + + * +++ Angle PSI THR 96 116.00 146.00 20 24.97 40.16 +++++++++*++++++++++ Angle PHI MET 97 248.00 292.00 20 22.99 38.52 ++++++++++++++++++*+ Angle PSI MET 97 120.00 166.00 13 13.23 35.80 +++*+ ++ ++ + +++ Angle PHI HIS+ 98 248.00 288.00 12 10.80 28.38 +++*+ ++ ++ + ++ Angle PSI HIS+ 98 121.00 149.00 20 27.21 52.87 ++++++++++++++*+++++ Angle PHI VAL 99 242.00 268.00 20 23.11 41.65 ++++++++++++++*+++++ Angle PSI VAL 99 121.00 143.00 9 6.54 25.53 * ++ +++ ++ + Angle PHI ILE 100 227.00 273.00 7 5.15 20.55 + +++ + + * Angle PSI ILE 100 113.00 143.00 11 8.78 24.07 ++ + + + + *+ ++ + Angle PHI ILE 101 252.00 274.00 8 7.44 22.53 + ++*++++ Angle PSI ILE 101 107.00 131.00 12 7.11 23.91 + ++ +++ +*+++ + Angle PHI GLN 102 231.00 287.00 7 4.81 19.52 +++ *+ ++ Angle PSI GLN 102 122.00 152.00 13 14.57 40.14 +++ ++*+ +++ + + + 196 violated distance constraints. 65 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 4.87 +/- 0.88 A (3.61..6.86 A) Average heavy atom RMSD to mean : 5.48 +/- 0.91 A (4.21..7.44 A)