Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 24.11 69 22.5 0.84 24 26.0 0.64 32 433.7 25.86 2 24.62 77 23.2 0.84 26 26.6 0.53 29 451.3 22.92 3 28.38 79 27.3 1.09 21 21.7 0.57 37 488.3 21.82 4 29.77 72 25.1 1.35 26 30.5 0.56 31 488.8 29.21 5 33.50 89 31.7 1.33 34 32.2 0.63 40 512.5 22.95 6 33.88 79 27.2 1.40 32 24.9 0.60 33 550.1 35.97 7 36.57 74 30.1 1.26 24 26.0 0.53 32 504.5 43.65 8 36.73 86 29.3 0.89 30 34.8 0.53 46 631.1 43.24 9 37.43 85 33.0 1.01 28 27.9 0.42 47 624.9 31.91 10 37.57 80 31.6 1.15 31 27.8 0.59 44 575.6 36.56 11 38.71 86 34.0 1.16 25 25.9 0.51 31 555.8 31.63 12 39.10 79 29.7 1.32 38 29.3 0.60 35 589.2 36.70 13 39.16 86 32.1 1.02 28 30.9 0.53 43 601.0 33.36 14 39.18 81 32.0 1.06 36 30.4 0.52 42 577.5 42.78 15 39.22 72 27.9 1.31 28 29.7 0.54 37 603.6 53.07 16 39.23 101 37.8 1.55 25 25.2 0.57 36 525.4 27.49 17 39.39 92 34.0 1.71 33 34.2 0.64 35 529.5 27.16 18 39.50 81 33.3 1.38 26 30.7 0.66 41 583.2 25.69 19 40.58 86 32.7 1.25 34 32.4 0.51 38 592.2 40.37 20 40.90 85 34.0 1.04 26 27.3 0.50 41 629.9 30.98 Ave 35.88 82 30.4 1.20 29 28.7 0.56 38 552.4 33.17 +/- 5.05 7 3.8 0.22 4 3.3 0.06 5 57.1 8.13 Min 24.11 69 22.5 0.84 21 21.7 0.42 29 433.7 21.82 Max 40.90 101 37.8 1.71 38 34.8 0.66 47 631.1 53.07 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 - HB2 PRO 104 5.38 6 0.15 0.84 + + + * + + # peak 47 # SUP 1.59 HB3 LYS+ 72 - QD1 LEU 74 # SUP 1.23 Upper HA LYS+ 44 - QG2 VAL 62 4.52 12 0.11 0.23 +++ ++*++ ++++ # peak 116 # SUP 2.02 HA ILE 48 - QG2 VAL 62 # SUP 1.20 Upper HN ARG+ 84 - QB ALA 103 3.95 6 0.10 0.55 ++ + *+ + # peak 165 # SUP 0.53 HE22 GLN 102 - QB ALA 103 # SUP 1.28 Upper HZ PHE 21 - QD1 LEU 43 4.96 8 0.13 0.59 ++ ++ + * + + # peak 169 # SUP 1.79 QD PHE 21 - QD1 LEU 43 # SUP 3.10 Upper HA VAL 73 - HB3 PRO 104 4.27 14 0.36 1.04 ++++++ + +++ +++ * # peak 301 # SUP 0.84 HA VAL 73 - HG2 PRO 104 # SUP 1.44 HA VAL 73 - HG2 GLN 102 # SUP 0.75 HA VAL 73 - HB3 GLU- 75 # SUP 1.33 Upper HA ASN 89 - QG2 VAL 105 4.83 14 0.32 0.73 +++++++ ++ ++*+ + # peak 372 # SUP 3.40 QG2 VAL 87 - HA ASN 89 # SUP 5.73 HA VAL 73 - QG2 VAL 105 # SUP 0.55 Upper HG3 PRO 86 - QG2 VAL 87 3.78 9 0.12 0.44 + +*+++++ + # peak 391 # SUP 5.31 Upper HA VAL 73 - HG LEU 74 4.22 16 0.50 1.30 + +++++++++ ++++*+ # peak 425 # SUP 4.55 HA VAL 73 - QG2 ILE 101 # SUP 1.16 Upper HA ASN 89 - QG2 VAL 105 4.72 11 0.23 0.62 +++++ +++++* # peak 440 # SUP 3.40 QG2 VAL 87 - HA ASN 89 # SUP 5.73 QG2 VAL 105 - HA GLU- 107 # SUP 0.52 Upper HA VAL 73 - HA VAL 94 3.86 6 0.14 1.01 +*+ ++ + # peak 526 # SUP 2.57 HA THR 106 - HA LYS+ 110 # SUP 0.48 HA THR 106 - HA GLU- 109 # SUP 0.28 Upper HA ASN 89 - QB ALA 91 4.03 13 0.25 1.02 ++++ + ++++++ + * # peak 679 # SUP 2.27 HA VAL 73 - QB ALA 91 # SUP 0.75 HA GLU- 18 - QB ALA 91 # SUP 0.39 Upper HA ASN 89 - QB ALA 103 3.79 11 0.30 0.96 +++ ++* + + + ++ # peak 719 # SUP 6.16 Upper QG2 ILE 29 - HB ILE 48 4.97 8 0.08 0.42 ++ + ++++ * # peak 905 # SUP 1.26 HG12 ILE 29 - HB ILE 48 # SUP 2.51 Upper HA2 GLY 26 - QG2 ILE 48 4.70 6 0.07 0.30 + +* + + + # peak 952 # SUP 1.69 HA1 GLY 26 - QG2 ILE 48 # SUP 0.75 QG2 ILE 48 - HA ASN 57 # SUP 0.43 Upper HA SER 85 - HB2 PRO 86 4.11 15 0.33 0.52 ++++++++ + +++++* # peak 991 # SUP 4.19 HA SER 85 - HB3 PRO 86 # SUP 4.45 HA GLU- 56 - HA1 GLY 58 # SUP 3.35 Upper HA SER 85 - HA ASN 89 3.74 9 0.11 0.37 +++ ++ *+ ++ # peak 1014 # SUP 2.26 HA GLU- 18 - HA ASN 89 # SUP 5.65 HA SER 85 - HA PRO 86 # SUP 2.08 HA GLU- 75 - HA ILE 101 # SUP 0.65 HA VAL 73 - HA GLU- 75 # SUP 1.46 HA GLU- 75 - HA VAL 99 # SUP 0.40 Upper HA GLU- 18 - HG LEU 74 4.65 10 0.15 0.63 ++ +++ * ++ ++ # peak 1096 # SUP 4.04 Upper HB2 PRO 59 - HA LYS+ 60 4.15 10 0.10 0.43 + +* +++ + + + + # peak 1101 # SUP 2.89 HB3 PRO 59 - HA LYS+ 60 # SUP 2.52 Upper HN LEU 17 - QD1 ILE 19 5.42 6 0.06 0.29 + + + +*+ # peak 1106 # SUP 1.79 QD1 ILE 19 - HN PHE 21 # SUP 2.77 Upper QD1 ILE 48 - HN THR 61 5.13 8 0.09 0.40 + +* + ++++ # peak 1129 # SUP 2.00 Upper HB3 LEU 17 - HA LEU 90 3.97 6 0.11 0.65 + * + + + + # peak 1152 # SUP 3.97 HG LEU 17 - HA LEU 90 # SUP 4.06 Upper QD1 ILE 101 - HA GLN 102 4.60 8 0.20 0.85 ++ + + + + * + # peak 1262 # SUP 3.98 Upper HB3 GLU- 75 - QD1 ILE 101 5.03 8 0.11 0.40 ++ + +* ++ + # peak 1271 # SUP 3.77 Upper HG LEU 74 - QD1 ILE 101 4.43 10 0.16 0.46 +*+++ + ++++ # peak 1273 # SUP 4.12 HB3 LEU 74 - QD1 ILE 101 # SUP 2.31 Upper HD3 PRO 86 - HA ASN 89 4.05 10 0.18 0.88 + + * ++++++ + # peak 1283 # SUP 3.09 HD2 PRO 86 - HA ASN 89 # SUP 2.76 Upper HD3 PRO 86 - HA ASN 89 4.00 19 0.36 1.09 +++ +++++*++++++++++ # peak 1287 # SUP 3.09 Upper HB3 LEU 67 - HB ILE 68 4.70 15 0.27 0.94 ++ ++* + +++++++ ++ # peak 1365 # SUP 4.02 Upper HA2 GLY 26 - HA ILE 48 4.22 14 0.27 0.64 +++ +++ +++++++* # peak 1389 # SUP 2.71 HA1 GLY 26 - HA ILE 48 # SUP 2.00 Upper HB2 LEU 17 - HB3 GLU- 18 4.06 10 0.21 0.84 +* +++ + + +++ # peak 1396 # SUP 3.82 Upper HB ILE 19 - QE PHE 34 4.79 12 0.24 1.25 ++ + + +++ +++ +* # peak 1514 # SUP 2.05 HB ILE 19 - HZ PHE 34 # SUP 1.34 HB ILE 19 - QD PHE 34 # SUP 2.68 Upper QD1 ILE 19 - HE2 LYS+ 20 5.26 7 0.08 0.33 * + + + + + + # peak 1670 # SUP 2.28 HG12 ILE 19 - HE2 LYS+ 20 # SUP 3.00 Upper HB3 LEU 43 - HB ILE 68 4.69 7 0.13 0.59 + + * + +++ # peak 1694 # SUP 3.32 HB2 LEU 43 - HB ILE 68 # SUP 3.49 Upper HB VAL 62 - HG3 GLU- 64 4.24 16 0.39 0.93 +++ +++ ++++++ *+ ++ # peak 1805 # SUP 1.55 Upper HG2 GLU- 18 - HA ASN 89 5.17 11 0.24 0.75 + ++ ++ +++ * + + # peak 1818 # SUP 5.58 Upper HG3 GLU- 56 - HA1 GLY 58 3.98 7 0.11 0.46 + + + + ++ * # peak 1820 # SUP 3.62 Upper QD1 ILE 19 - HB3 LYS+ 20 4.79 6 0.12 0.75 + + * ++ + # peak 1849 # SUP 4.15 QD1 ILE 19 - HB2 LYS+ 20 # SUP 2.97 HG12 ILE 19 - HB3 LYS+ 20 # SUP 3.29 HG12 ILE 19 - HB2 LYS+ 20 # SUP 3.22 Upper HB3 MET 97 - QG2 VAL 99 5.32 7 0.11 0.60 +++ +* ++ # peak 1921 # SUP 0.81 HG13 ILE 68 - HB3 MET 97 # SUP 0.02 Upper HB3 LYS+ 72 - HN VAL 94 4.60 6 0.20 1.55 + +++ + * # peak 1924 # SUP 4.99 Upper HA ASN 89 - HG2 GLN 102 5.31 6 0.09 0.56 + + +* ++ # peak 1927 # SUP 2.87 Upper HG LEU 74 - HG2 GLN 102 4.31 6 0.12 1.15 + * + + ++ # peak 1933 # SUP 2.14 Upper HB3 LYS+ 72 - QG1 VAL 94 4.25 14 0.22 0.60 ++++++ + +++ +++* # peak 1934 # SUP 4.51 Upper HG2 PRO 112 - HB2 LYS+ 113 3.69 18 0.16 0.25 +++*+ +++++++++ ++++ # peak 1949 # SUP 1.96 Upper HB VAL 87 - HB2 SER 88 4.71 14 0.25 0.90 + ++ +*++++ +++++ # peak 2031 # SUP 2.79 HB VAL 87 - HA ASN 89 # SUP 3.45 Upper HA ASN 89 - HB2 PRO 104 5.37 9 0.18 0.72 + ++ + ++++ * # peak 2033 # SUP 6.39 Upper HA ASN 89 - HB3 PRO 104 4.24 13 0.33 1.10 ++ +++ ++* ++ +++ # peak 2066 # SUP 5.41 HA VAL 73 - HB3 PRO 104 # SUP 0.84 HA SER 88 - HB3 PRO 104 # SUP 0.75 Upper HN ASN 89 - HB3 GLN 102 4.68 6 0.09 0.53 +++ * + + # peak 2173 # SUP 0.99 Upper HG2 GLU- 45 - HB2 GLU- 50 5.05 9 0.13 0.46 + + + + * ++ ++ # peak 2315 # SUP 2.74 HG3 GLU- 45 - HB2 GLU- 50 # SUP 2.44 Upper HB3 GLU- 45 - HB2 GLU- 50 4.13 16 0.31 0.59 *++ + ++++++++ ++++ # peak 2325 # SUP 3.34 HB2 GLU- 45 - HB2 GLU- 50 # SUP 2.90 Upper QD2 LEU 67 - HB ILE 68 4.15 6 0.08 0.28 + + + ++ * # peak 2526 # SUP 5.09 HG LEU 74 - HG12 ILE 100 # SUP 3.79 Upper HG LEU 74 - HB2 PRO 104 4.65 8 0.16 1.21 + *+ ++ + ++ # peak 2569 # SUP 2.22 HB VAL 73 - HG LEU 74 # SUP 3.18 HB3 LYS+ 72 - HG LEU 74 # SUP 2.41 HG LEU 90 - HB2 PRO 104 # SUP 0.75 Upper HG LEU 74 - HB ILE 100 4.39 7 0.13 0.63 ++ + *+ + + # peak 2572 # SUP 3.93 HG LEU 74 - HG12 ILE 101 # SUP 4.93 Upper HG LEU 74 - QD1 ILE 101 4.82 15 0.57 1.40 +++++*+ +++ ++++ + # peak 2585 # SUP 4.12 Upper QD2 LEU 74 - HA ASN 89 4.45 13 0.23 0.82 +++++ + *+++ +++ # peak 2673 # SUP 1.59 Upper QD2 LEU 74 - HB3 GLU- 75 4.60 6 0.18 0.92 + + *+ + + # peak 2674 # SUP 3.10 Upper QD2 LEU 74 - HB ILE 100 3.78 6 0.13 0.77 + + * + ++ # peak 2676 # SUP 1.19 QD2 LEU 74 - HG12 ILE 101 # SUP 1.41 Upper HA ASN 89 - QD1 LEU 90 4.57 8 0.11 0.63 + + ++ +++ * # peak 2720 # SUP 5.02 QD1 LEU 17 - HA ASN 89 # SUP 5.71 Upper QD2 LEU 23 - HN ILE 29 5.13 8 0.10 0.34 + + *+++ + + # peak 2865 # SUP 1.98 Upper HB2 SER 85 - HN ASN 89 5.32 6 0.10 1.00 ++ + +* + # peak 2969 # SUP 0.75 Upper QG1 VAL 99 - QD1 ILE 101 4.18 10 0.15 0.42 ++ *+ +++ + + + # peak 3024 # SUP 1.19 Upper HB3 GLU- 75 - QG2 ILE 101 4.18 6 0.11 0.47 * ++ + + + # peak 3304 # SUP 4.59 Upper HB2 LEU 67 - HB ILE 68 4.73 17 0.49 1.19 +++++++ ++ +++++ *++ # peak 3333 # SUP 6.72 HB3 LYS+ 32 - HB ILE 68 # SUP 0.56 Upper QD2 LEU 23 - HA1 GLY 58 5.50 7 0.09 0.33 ++* + + + + # peak 3392 # SUP 0.75 Upper QD2 LEU 17 - HA ASN 89 4.67 6 0.07 0.33 * ++ + + + # peak 3423 # SUP 5.24 Upper HG3 PRO 31 - HA ILE 68 5.50 9 0.25 1.16 ++ +* ++ + ++ # peak 3433 # SUP 1.50 Upper HG13 ILE 19 - HN ILE 68 5.50 10 0.16 0.56 ++ *++ ++ + + + # peak 3489 # SUP 2.59 Upper HB2 GLU- 18 - HA ASN 89 5.50 8 0.15 0.76 +* +++ + + + # peak 3517 # SUP 5.26 Upper HA LYS+ 44 - HB2 GLU- 45 5.30 8 0.09 0.29 + + + + ++ * + # peak 3560 # SUP 4.35 HA LYS+ 44 - HB3 GLU- 45 # SUP 4.82 Upper HA LYS+ 44 - HG3 GLU- 45 5.50 6 0.10 0.38 * + + + + + # peak 3645 # SUP 3.77 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.44 Upper HG3 GLU- 18 - HA ASN 89 5.06 9 0.13 0.58 + ++ +*++ ++ # peak 3651 # SUP 5.02 Upper HA ASN 89 - HD2 PRO 104 2.51 6 0.09 0.41 + + + + * + # peak 3765 # SUP 6.61 Upper HG13 ILE 19 - QD1 ILE 68 3.88 6 0.07 0.51 + * ++ + + # peak 3796 # SUP 2.77 Upper HB2 LEU 67 - QD1 ILE 68 3.94 15 0.24 0.53 ++ +*+++++++ + +++ # peak 3797 # SUP 4.46 QD1 ILE 68 - HB3 MET 97 # SUP 0.75 Upper HB2 GLU- 18 - QG1 VAL 94 4.09 6 0.15 1.13 + + + * + + # peak 3849 # SUP 1.16 QG1 VAL 94 - HG3 PRO 104 # SUP 0.28 HB3 GLU- 75 - QG1 VAL 94 # SUP 0.38 Upper HB2 GLU- 18 - QG2 VAL 94 4.74 7 0.16 0.79 + + * + + ++ # peak 3854 # SUP 2.03 HB3 GLU- 75 - QG2 VAL 94 # SUP 1.45 QG2 VAL 94 - HG3 PRO 104 # SUP 0.29 Upper QD PHE 21 - HB3 ARG+ 22 4.77 12 0.27 0.79 +++ +++++ +*+ + # peak 302 # SUP 2.07 QD PHE 21 - HB3 MET 97 # SUP 0.64 Upper QD1 ILE 19 - QE PHE 34 4.78 6 0.06 0.24 + +*+ ++ # peak 318 # SUP 1.90 HG12 ILE 19 - QE PHE 34 # SUP 2.27 Upper HD1 TRP 51 - HB3 ARG+ 53 4.77 6 0.24 1.06 + + ++ * + # peak 342 # SUP 1.27 Upper QG2 VAL 47 - HE3 TRP 51 4.32 14 0.28 1.32 ++ +*+++++++ + ++ # peak 380 # SUP 2.10 QG1 VAL 47 - HE3 TRP 51 # SUP 2.27 Upper HA TYR 83 - QE TYR 83 5.29 8 0.17 0.45 +++ + ++* + # peak 547 # SUP 2.12 Upper QD2 LEU 74 - QD TYR 83 5.29 7 0.13 0.57 + ++* ++ + # peak 553 # SUP 2.14 Upper QD1 LEU 74 - QD TYR 83 5.18 9 0.18 0.64 +++ + +++ *+ # peak 554 # SUP 2.14 Upper QG2 ILE 19 - QE PHE 34 5.11 6 0.06 0.30 + ++ +* + # peak 561 # SUP 3.45 Upper QG2 ILE 19 - QD PHE 34 5.42 11 0.20 0.68 ++ + + +++ +++ * # peak 563 # SUP 1.34 Upper QE PHE 21 - QG2 THR 46 5.11 6 0.07 0.37 +* ++ ++ # peak 570 # SUP 0.51 HG3 LYS+ 20 - QE PHE 21 # SUP 1.67 Upper QE PHE 21 - HB2 LEU 67 5.18 6 0.15 0.82 + + +*++ # peak 571 # SUP 1.12 QE PHE 21 - HB3 MET 97 # SUP 0.52 QE PHE 21 - HB3 ARG+ 22 # SUP 1.63 Upper HN LYS+ 66 - HB2 LEU 67 5.12 6 0.23 1.06 ++ + * ++ # peak 25 # SUP 1.69 Upper HA ASN 89 - HN GLN 102 4.64 20 0.83 1.35 +++*++++++++++++++++ # peak 45 # SUP 3.70 Upper HB3 GLU- 75 - HN ILE 101 4.84 9 0.12 0.44 + + + ++* + ++ # peak 51 # SUP 2.99 Upper QG2 VAL 94 - HN MET 97 4.80 8 0.21 0.87 +++ *++ + + # peak 69 # SUP 0.62 Upper HN MET 97 - HA HIS+ 98 4.84 17 0.46 0.99 +++++++++ *++ ++++ + # peak 71 # SUP 1.57 Upper HB3 LYS+ 72 - HN THR 95 5.39 7 0.11 0.57 ++++ * ++ # peak 98 # SUP 4.04 Upper HN LEU 17 - HB2 GLU- 18 5.50 6 0.09 0.43 *+ + +++ # peak 168 # SUP 3.76 Upper HN TRP 51 - HD2 PRO 52 4.29 8 0.09 0.25 +++ ++ + * + # peak 170 # SUP 3.07 HA ILE 48 - HN TRP 51 # SUP 1.50 Upper HN LEU 17 - HA ASN 89 4.49 14 0.27 0.71 ++++ ++++ ++++ *+ # peak 207 # SUP 5.88 Upper HN LEU 17 - HG2 GLU- 18 5.16 6 0.12 0.77 + + ++ +* # peak 211 # SUP 4.24 HN LEU 17 - HB3 GLN 102 # SUP 1.09 Upper HN LEU 17 - HG LEU 74 5.50 11 0.24 1.01 + * ++++ +++++ # peak 213 # SUP 4.07 HN LEU 17 - QG2 VAL 73 # SUP 1.47 Upper HN GLU- 56 - HA1 GLY 58 5.16 10 0.19 0.82 ++ + + *++ ++ + # peak 228 # SUP 1.56 Upper HN GLU- 18 - HA ASN 89 5.24 19 0.54 0.97 ++++++++++++++ *++++ # peak 246 # SUP 6.82 Upper HA VAL 73 - HN ALA 93 4.61 10 0.14 0.51 *++++ + + + + + # peak 291 # SUP 2.32 Upper HN LYS+ 72 - HN THR 95 5.02 13 0.28 0.75 ++ + ++*+++ + + ++ # peak 447 # SUP 2.00 HN SER 69 - HN LYS+ 72 # SUP 0.24 Upper HB3 LEU 17 - HN LEU 90 4.12 6 0.10 0.52 + + + +* + # peak 491 # SUP 0.82 Upper QB ALA 91 - HN VAL 94 4.78 11 0.24 0.88 ++ +++ +++* + + # peak 506 # SUP 1.10 HG LEU 74 - HN VAL 94 # SUP 2.01 Upper HA VAL 73 - HN VAL 94 3.71 9 0.18 1.19 ++ + * ++ + ++ # peak 507 # SUP 6.53 Upper HA VAL 73 - HN VAL 94 3.73 6 0.12 0.80 + * + + ++ # peak 555 # SUP 6.53 HA ASN 89 - HN VAL 105 # SUP 3.64 HA VAL 73 - HN VAL 105 # SUP 2.50 Upper HN LYS+ 81 - HG3 ARG+ 84 5.00 8 0.11 0.43 + ++ ++ + +* # peak 707 # SUP 2.21 Upper HG2 GLU- 64 - HN VAL 65 4.32 7 0.09 0.40 * + + + ++ + # peak 743 # SUP 3.08 Upper HG LEU 43 - HN GLU- 45 5.27 8 0.10 0.39 + + ++ +* + + # peak 752 # SUP 1.72 HN GLU- 45 - HB3 LEU 67 # SUP 0.75 Upper HN LYS+ 44 - HB3 LEU 67 5.17 18 0.29 0.61 +++++ +++++++++++*+ # peak 780 # SUP 1.62 Upper HN THR 39 - HG LEU 43 4.87 7 0.10 0.34 + ++ + ++ * # peak 807 # SUP 0.85 Upper HN SER 27 - HA ILE 48 5.00 10 0.14 0.59 +++ ++ ++ +*+ # peak 817 # SUP 1.06 Upper HA1 GLY 26 - HN ASP- 28 4.12 6 0.11 0.56 ++ + * + + # peak 824 # SUP 2.21 HA2 GLY 26 - HN ASP- 28 # SUP 1.63 Upper HZ2 TRP 51 - HG3 LYS+ 55 4.73 12 0.24 0.75 ++ + +++++*+ + + # peak 950 # SUP 2.00 Upper HD22 ASN 57 - HA1 GLY 58 5.04 9 0.13 0.45 ++* +++ + + + # peak 964 # SUP 2.61 Upper HG3 GLU- 18 - HE22 GLN 102 5.50 6 0.05 0.23 + + +* + + # peak 1005 # SUP 0.40 Upper HN THR 61 - HG2 GLU- 64 5.43 11 0.20 0.73 + +*+ ++++ ++ + # peak 1039 # SUP 0.67 HN THR 61 - HB VAL 62 # SUP 2.75 Upper HN THR 61 - HG3 GLU- 64 5.50 6 0.10 0.58 +++ + * + # peak 1042 # SUP 1.32 HA1 GLY 58 - HN THR 61 # SUP 1.13 Upper HN GLY 71 - QG2 VAL 94 4.76 9 0.16 0.60 + + + ++ + +*+ # peak 1074 # SUP 1.82 QD1 ILE 19 - HN GLY 71 # SUP 0.38 Upper HN PHE 21 - HB ILE 29 5.50 6 0.18 0.85 + + + +* + # peak 1144 # SUP 4.18 Upper HN LYS+ 20 - HA2 GLY 30 5.33 14 0.25 0.61 +*+++++++ ++ +++ # peak 1163 # SUP 1.93 Upper HA ARG+ 22 - HN ILE 29 5.50 9 0.24 1.38 ++ + +++ +* + # peak 1174 # SUP 1.37 Upper HN ILE 19 - HA2 GLY 30 5.50 18 0.35 0.95 +++++++++++ ++ +++*+ # peak 1175 # SUP 0.57 HN ILE 19 - HA PRO 31 # SUP 0.56 HN ILE 19 - HA ASN 89 # SUP 1.85 Upper HG3 ARG+ 22 - HN VAL 99 5.50 11 0.10 0.39 +++ ++ + + + + +* # peak 1191 # SUP 2.23 HG3 LYS+ 20 - HN VAL 99 # SUP 2.10 HB3 LYS+ 20 - HN VAL 99 # SUP 3.12 Angle PSI LEU 17 116.00 146.00 16 10.49 23.85 + ++ +++++ +*++++ ++ Angle PHI ILE 19 239.00 273.00 6 3.30 12.10 ++ *+ ++ Angle PHI PHE 21 237.00 261.00 6 2.91 13.72 ++ + ++ * Angle PHI ASP- 25 248.00 276.00 7 3.83 11.41 + +++ * + + Angle PSI PRO 31 128.00 150.00 10 6.06 15.36 + + +++ + ++ + * Angle PHI LYS+ 32 205.00 253.00 7 3.08 12.30 + + + + + + * Angle PSI LYS+ 32 137.00 157.00 12 6.13 13.62 + ++ + +*+ +++ + + Angle PHI ALA 33 246.00 278.00 12 5.22 17.42 + + + +++++ + ++* Angle PSI ALA 42 314.00 334.00 6 2.93 8.28 ++ *+ + + Angle PHI GLU- 45 283.00 303.00 11 6.87 17.29 + + + ++++ + ++* Angle PHI THR 46 286.00 306.00 13 7.61 28.94 ++++ + ++++ +* ++ Angle PHI VAL 47 286.00 306.00 16 9.83 36.17 + + ++++++++++* + ++ Angle PSI VAL 47 304.00 324.00 15 10.33 29.21 + +*+++ ++++++++ + Angle PHI ILE 48 291.00 311.00 11 6.27 17.91 ++++++ ++ * ++ Angle PSI ILE 48 308.00 328.00 12 5.41 12.30 +++ ++*++ + ++ + Angle PSI TRP 51 110.00 138.00 12 8.83 18.54 + ++++*++ + ++ + Angle PHI ARG+ 53 285.00 305.00 8 7.23 20.80 + + + + *+ + + Angle PSI ARG+ 53 314.00 334.00 17 13.52 27.14 +++ + +++++++++++ +* Angle PHI GLU- 54 256.00 286.00 17 8.88 15.11 ++++ +++++ ++*+++++ Angle PSI GLU- 54 331.00 13.00 9 5.16 18.44 * +++ +++ + + Angle PHI THR 61 232.00 276.00 6 3.25 9.90 + +* +++ Angle PSI VAL 62 316.00 336.00 7 3.74 11.88 + ++* +++ Angle PSI VAL 65 92.00 130.00 11 5.75 13.79 + +++ + ++ ++ +* Angle PHI LYS+ 66 235.00 281.00 11 5.45 18.44 + +* ++++++ ++ Angle PSI LYS+ 66 118.00 152.00 9 4.49 15.31 + ++ * ++ + + + Angle PHI LEU 67 223.00 259.00 8 4.48 17.90 + ++ * ++ + + Angle PSI LEU 67 135.00 155.00 16 10.18 17.22 + ++++++++ +++ +* ++ Angle PHI ILE 68 227.00 253.00 16 10.47 35.97 + ++*+++ +++++++++ Angle PSI LYS+ 72 116.00 150.00 10 5.65 23.19 ++ ++ + ++ +* + Angle PHI VAL 73 244.00 278.00 8 4.05 11.30 + ++* ++ ++ Angle PSI VAL 73 107.00 137.00 9 4.83 17.97 + +*+++ + + + Angle PSI SER 85 113.00 153.00 6 4.23 15.80 + +++ *+ Angle PHI LEU 90 254.00 298.00 11 6.00 18.67 + + ++ + + *+ ++ + Angle PHI GLY 92 77.00 97.00 10 4.31 12.01 * ++++ ++ + ++ Angle PSI GLY 92 349.00 11.00 11 6.72 18.55 + ++ ++ + ++++* Angle PHI ALA 93 251.00 297.00 15 10.19 21.53 + ++ *++++++ + ++++ Angle PSI ALA 93 109.00 151.00 17 13.80 31.91 ++++ ++*+++++++ +++ Angle PHI VAL 94 245.00 279.00 15 12.61 28.55 ++ ++ +*++++++ +++ Angle PSI VAL 94 119.00 147.00 10 6.11 15.07 + + + *+ + + ++ + Angle PHI THR 95 219.00 273.00 8 3.92 15.33 +++ * + + ++ Angle PSI THR 95 113.00 139.00 20 21.70 43.65 ++++++*+++++++++++++ Angle PHI THR 96 246.00 294.00 19 20.40 36.96 ++++++*+++++++++++ + Angle PSI THR 96 116.00 146.00 17 18.75 28.33 +++++* ++++ +++ ++++ Angle PHI MET 97 248.00 292.00 17 16.72 26.05 +++++*++ ++ +++++++ Angle PSI MET 97 120.00 166.00 17 16.97 29.75 +++++++++ +*+ ++++ + Angle PHI HIS+ 98 248.00 288.00 17 13.23 26.24 +++++++*+ +++ ++++ + Angle PSI HIS+ 98 121.00 149.00 18 19.10 42.78 ++++++ ++++ +*++++++ Angle PHI VAL 99 242.00 268.00 18 18.62 40.04 ++++++ ++++ +*++++++ Angle PSI VAL 99 121.00 143.00 7 6.31 21.69 + + *+ + ++ Angle PHI ILE 100 227.00 273.00 6 4.19 17.69 + *++ + + Angle PSI ILE 100 113.00 143.00 15 11.17 27.22 + +++ +++++*+++ ++ Angle PHI ILE 101 252.00 274.00 13 8.86 24.14 + + + +++ ++++ ++* Angle PSI ILE 101 107.00 131.00 12 6.90 27.84 ++ +++ + ++++ +* Angle PHI GLN 102 231.00 287.00 7 4.99 22.06 + + + + + +* Angle PSI GLN 102 122.00 152.00 17 12.98 27.16 + ++++ +++++++++*++ Angle PHI VAL 105 255.00 287.00 6 2.95 10.49 + * + + ++ 122 violated distance constraints. 56 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 5.06 +/- 1.01 A (3.71..7.01 A) Average heavy atom RMSD to mean : 5.68 +/- 1.07 A (4.20..7.95 A)