Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 29.09 72 27.4 1.58 20 24.4 0.39 34 462.6 21.63 2 30.64 65 24.9 0.80 26 28.1 0.69 43 557.9 31.85 3 32.34 90 32.4 0.89 23 26.1 0.42 42 565.6 23.37 4 37.33 82 31.7 1.38 26 27.6 0.53 39 549.4 33.21 5 37.61 94 34.0 1.38 37 34.8 0.44 31 488.0 31.84 6 38.42 69 30.2 1.48 36 33.7 0.53 33 497.2 25.42 7 41.32 93 35.4 1.12 37 35.7 0.51 41 564.9 25.06 8 41.57 88 33.9 1.35 34 33.8 0.42 33 538.5 35.48 9 41.65 92 35.3 1.59 44 35.7 0.39 38 558.1 25.69 10 43.24 111 41.4 1.24 46 36.4 0.50 42 588.5 33.11 11 44.85 85 36.8 1.60 45 37.6 0.57 45 590.8 23.49 12 47.02 91 37.3 1.62 40 29.0 0.67 39 605.5 37.41 13 47.63 91 36.1 1.51 44 35.0 0.55 44 631.2 42.89 14 48.11 102 37.7 1.17 42 36.4 0.44 45 713.8 45.19 15 48.82 91 36.7 1.26 56 44.4 0.59 37 580.2 41.61 16 49.75 79 36.1 1.74 44 34.1 0.48 43 659.4 38.95 17 50.11 92 37.8 1.69 41 39.4 0.57 41 647.6 38.65 18 50.11 86 36.3 1.62 28 29.9 0.48 38 672.2 42.53 19 50.56 98 40.9 1.59 42 36.0 0.58 38 606.3 44.00 20 51.01 106 43.7 1.00 54 44.2 0.60 50 684.3 25.53 Ave 43.06 89 35.3 1.38 38 34.1 0.52 40 588.1 33.35 +/- 6.77 11 4.4 0.27 9 5.2 0.08 5 64.9 7.64 Min 29.09 65 24.9 0.80 20 24.4 0.39 31 462.6 21.63 Max 51.01 111 43.7 1.74 56 44.4 0.69 50 713.8 45.19 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 - HB VAL 99 4.87 9 0.31 1.17 + +* + ++ + ++ # peak 51 # SUP 1.27 QD1 LEU 74 - HB3 MET 97 # SUP 1.41 Upper QD1 LEU 74 - HA ASN 89 5.12 12 0.29 1.48 +++ +*+ +++ ++ + # peak 119 # SUP 1.41 Upper HA1 GLY 58 - QG2 VAL 62 5.19 12 0.19 0.48 ++ +++ +++ + ++* # peak 139 # SUP 0.94 Upper HZ PHE 21 - QD1 LEU 43 5.00 13 0.32 0.69 ++*+ + + ++ +++++ # peak 169 # SUP 2.07 QD PHE 21 - QD1 LEU 43 # SUP 2.39 Upper HA LEU 74 - QG2 VAL 94 4.37 7 0.17 1.04 +++ ++ *+ # peak 190 # SUP 2.41 QG2 VAL 94 - HA THR 96 # SUP 2.05 Upper QD1 ILE 19 - QD1 LEU 43 4.63 8 0.12 0.48 ++ ++ +* + + # peak 266 # SUP 0.30 QD1 LEU 43 - HG LEU 67 # SUP 1.23 Upper HG3 PRO 86 - QG2 VAL 87 3.80 6 0.10 0.43 + ++ ++ * # peak 391 # SUP 5.34 Upper QG2 VAL 87 - HB2 SER 88 3.66 8 0.11 0.45 +++ + *+ + + # peak 409 # SUP 6.23 QD1 LEU 17 - HB2 SER 88 # SUP 1.74 Upper HA VAL 73 - HG LEU 74 4.25 6 0.15 0.85 + + + *+ + # peak 425 # SUP 3.92 HA VAL 73 - QG2 ILE 101 # SUP 0.92 Upper HA VAL 73 - HA VAL 94 3.89 14 0.48 0.96 +++ ++++ + +*++ ++ # peak 526 # SUP 3.32 Upper HA ASN 89 - QB ALA 103 3.82 13 0.50 1.24 + +++++++*+ + ++ # peak 719 # SUP 6.40 Upper HG3 PRO 86 - HB3 SER 88 5.06 15 0.25 0.84 +++ ++++ ++++ + * ++ # peak 726 # SUP 1.93 Upper HA ASN 89 - QG2 ILE 101 4.91 18 0.81 1.74 +++++++++++++ +*+++ # peak 760 # SUP 2.26 Upper HA LEU 43 - HB ILE 68 5.33 8 0.08 0.40 + ++ + + ++ * # peak 941 # SUP 3.44 Upper HA2 GLY 26 - QG2 ILE 48 4.73 15 0.38 0.75 +++++++* + ++ ++ + + # peak 952 # SUP 0.75 HA1 GLY 26 - QG2 ILE 48 # SUP 1.66 Upper QG2 ILE 48 - HB3 LEU 67 4.74 18 0.47 0.94 ++ + +*+++++++++++++ # peak 955 # SUP 0.75 Upper HA SER 85 - HB2 PRO 86 4.14 17 0.37 0.54 ++ ++ ++ +++*+++++++ # peak 991 # SUP 3.76 HA SER 85 - HB3 PRO 86 # SUP 4.29 HA GLU- 56 - HA1 GLY 58 # SUP 3.35 Upper HA GLU- 18 - HA VAL 73 3.77 13 0.18 0.46 ++* + ++++++ + + + # peak 1014 # SUP 3.23 HA GLU- 18 - HA ASN 89 # SUP 5.58 HA SER 85 - HA PRO 86 # SUP 1.95 HA VAL 73 - HA GLU- 75 # SUP 1.96 Upper HA LYS+ 44 - HB ILE 68 5.27 9 0.14 0.55 + +++ * + +++ # peak 1094 # SUP 4.65 Upper QD1 ILE 19 - QE PHE 34 4.61 12 0.14 0.39 ++ +++ +++ ++ +* # peak 1108 # SUP 1.23 QD1 ILE 19 - HZ PHE 34 # SUP 1.52 QD1 ILE 19 - QD PHE 34 # SUP 1.24 Upper QD1 ILE 19 - HB3 MET 97 3.77 17 0.50 1.18 ++++++ ++ ++++*++++ # peak 1114 # SUP 1.76 Upper QD1 ILE 48 - HA THR 61 4.98 8 0.10 0.29 + +*+ +++ + # peak 1132 # SUP 2.28 Upper QD1 ILE 101 - HA GLN 102 4.65 6 0.11 0.70 + *+ +++ # peak 1262 # SUP 3.97 Upper HA ASN 89 - QD1 ILE 101 5.04 10 0.26 0.85 + *+ +++ ++ ++ # peak 1268 # SUP 2.90 HA GLU- 18 - QD1 ILE 101 # SUP 0.62 QD1 ILE 101 - HA LYS+ 110 # SUP 0.28 Upper HG LEU 74 - QD1 ILE 101 4.28 15 0.29 0.72 +++ + +++++ ++++*+ # peak 1274 # SUP 4.08 QG1 VAL 99 - QD1 ILE 101 # SUP 0.29 Upper HA ASN 89 - HD3 PRO 104 3.47 9 0.32 1.17 + * ++ ++ + ++ # peak 1325 # SUP 4.77 Upper HB3 LEU 67 - HB ILE 68 4.73 17 0.26 0.59 ++++++*+ +++ ++ ++++ # peak 1365 # SUP 4.55 Upper HA2 GLY 26 - HA ILE 48 4.25 6 0.13 0.99 + + + * ++ # peak 1389 # SUP 2.00 HA1 GLY 26 - HA ILE 48 # SUP 2.75 Upper HA1 GLY 30 - HA ILE 68 5.34 7 0.15 0.69 + *+ + + + + # peak 1455 # SUP 1.93 Upper HB ILE 19 - QE PHE 34 4.82 8 0.19 0.75 + ++ + *++ + # peak 1514 # SUP 1.50 HB ILE 19 - HZ PHE 34 # SUP 1.29 HB3 LEU 23 - HZ2 TRP 51 # SUP 1.48 Upper HE3 LYS+ 20 - HG LEU 74 4.36 15 0.34 0.64 +++ ++ ++++*++++ + # peak 1698 # SUP 1.83 Upper HB ILE 29 - HB ILE 48 4.81 13 0.21 0.67 +++++ * + + +++++ # peak 1723 # SUP 2.08 Upper HG2 GLU- 18 - HA ASN 89 5.21 8 0.17 0.93 ++ + + ++ + * # peak 1818 # SUP 5.12 Upper HG3 GLU- 56 - HA1 GLY 58 4.01 8 0.12 0.50 +* + + + +++ # peak 1820 # SUP 3.94 Upper HG3 GLU- 45 - QG2 VAL 62 4.79 6 0.13 0.68 + +*+ + + # peak 1847 # SUP 1.69 HG2 GLU- 45 - QG2 VAL 62 # SUP 1.79 QG2 ILE 29 - HG3 GLU- 45 # SUP 1.10 QG2 ILE 29 - HG2 GLU- 45 # SUP 1.20 Upper HA VAL 73 - HB3 MET 97 5.42 19 0.47 0.89 +++++++++++++ +*++++ # peak 1912 # SUP 1.30 HB3 MET 97 - HA VAL 99 # SUP 0.80 Upper HG LEU 74 - HB3 MET 97 5.35 11 0.22 0.82 + +++ +*+ ++ ++ # peak 1921 # SUP 1.93 QG2 VAL 73 - HB3 MET 97 # SUP 1.15 HB3 MET 97 - QG2 VAL 99 # SUP 0.93 Upper HA ASN 89 - HG2 GLN 102 5.35 8 0.14 0.60 ++ + +++ + * # peak 1927 # SUP 3.76 Upper HB3 LYS+ 72 - QG1 VAL 94 4.28 13 0.29 0.77 +*+ + +++ + ++ ++ + # peak 1934 # SUP 3.98 Upper HB VAL 87 - HB2 SER 88 4.74 15 0.32 1.03 + +++++++* ++++++ # peak 2031 # SUP 2.77 Upper HA ASN 89 - HB3 PRO 104 4.17 15 0.48 1.05 ++ + ++++++ +++* ++ # peak 2066 # SUP 4.77 HA SER 88 - HB3 PRO 104 # SUP 1.69 Upper HA ASN 89 - HB2 PRO 104 4.03 14 0.56 1.58 * + ++ +++++ +++ + + # peak 2071 # SUP 7.12 Upper HB3 GLU- 18 - HA ASN 89 5.44 6 0.19 1.10 ++ + * + + # peak 2121 # SUP 4.99 HB2 ARG+ 84 - HA LYS+ 113 # SUP 0.36 Upper HN ASN 89 - HB3 GLN 102 4.71 9 0.20 0.78 + + + + ++++ * # peak 2173 # SUP 1.14 Upper HA ASN 89 - HB3 GLN 102 3.98 6 0.12 0.65 ++ + + + * # peak 2181 # SUP 6.28 Upper HB3 GLU- 107 - HB2 LYS+ 108 2.40 15 0.43 0.69 + +++++ +++ +* +++ + # peak 2222 # SUP 1.98 HB3 GLU- 107 - HB3 GLU- 109 # SUP 0.49 Upper HG3 GLU- 45 - HB2 GLU- 50 5.09 10 0.11 0.33 + +* + ++ ++ + + # peak 2315 # SUP 2.31 HG2 GLU- 45 - HB2 GLU- 50 # SUP 2.93 Upper HB2 GLU- 45 - HB2 GLU- 50 4.16 10 0.14 0.68 * + ++ ++ + ++ + # peak 2325 # SUP 3.34 HB3 GLU- 45 - HB2 GLU- 50 # SUP 3.98 Upper HG13 ILE 19 - HG13 ILE 68 3.84 10 0.16 0.53 + +++++ + *++ # peak 2498 # SUP 1.50 Upper HG3 ARG+ 84 - HA SER 85 5.12 13 0.24 0.65 +++ ++++ +++ ++ * # peak 2535 # SUP 1.06 HG3 ARG+ 84 - HA PRO 112 # SUP 0.02 Upper HG LEU 90 - HB2 PRO 104 4.68 7 0.14 0.72 + + +* + + + # peak 2569 # SUP 0.75 HB VAL 73 - HG LEU 74 # SUP 2.99 Upper HG LEU 74 - HB ILE 100 4.42 10 0.15 0.68 + +++ ++ * ++ + # peak 2572 # SUP 4.92 HG LEU 74 - HG12 ILE 101 # SUP 5.57 Upper HG LEU 74 - QD1 ILE 101 4.86 11 0.16 0.93 + + * + ++ +++++ # peak 2585 # SUP 4.08 Upper HG LEU 17 - HA ASN 89 5.23 8 0.15 0.79 *+ ++ +++ + # peak 2617 # SUP 4.24 Upper QG2 ILE 48 - HA VAL 62 4.70 6 0.09 0.59 * ++ + + + # peak 2705 # SUP 0.75 Upper QD1 LEU 17 - HA ASN 89 4.77 11 0.19 0.87 ++++ + + * + +++ # peak 2717 # SUP 5.26 QD1 LEU 17 - HA LEU 90 # SUP 0.89 Upper QD1 LEU 17 - HA ASN 89 4.60 8 0.13 0.60 ++++ +* + + # peak 2720 # SUP 5.26 HA ASN 89 - QD1 LEU 90 # SUP 4.97 Upper QD2 LEU 23 - HN ILE 29 5.17 7 0.15 0.98 + *+ +++ + # peak 2865 # SUP 1.97 Upper HB3 GLU- 75 - QG2 ILE 101 4.21 8 0.13 0.51 + ++ ++ ++ * # peak 3304 # SUP 4.90 Upper HB2 LYS+ 20 - HB2 ASP- 28 5.50 7 0.10 0.47 + + ++ + *+ # peak 3327 # SUP 1.99 HD3 LYS+ 20 - HB2 ASP- 28 # SUP 2.83 HB3 LYS+ 20 - HB2 ASP- 28 # SUP 2.70 Upper HG2 LYS+ 20 - HB2 ASP- 28 5.50 9 0.13 0.55 + ++ ++ ++ +* # peak 3328 # SUP 2.66 Upper HB2 LYS+ 20 - HB3 ASP- 28 5.50 6 0.08 0.52 + +* + ++ # peak 3329 # SUP 1.99 HD3 LYS+ 20 - HB3 ASP- 28 # SUP 2.81 HB3 LYS+ 20 - HB3 ASP- 28 # SUP 2.69 Upper HG2 LYS+ 20 - HB3 ASP- 28 5.50 8 0.13 0.69 +++ *+ ++ + # peak 3330 # SUP 2.66 Upper HB2 LEU 67 - HB ILE 68 5.50 11 0.17 0.44 +++ + + +++ * + + # peak 3333 # SUP 6.79 HD3 LYS+ 32 - HB ILE 68 # SUP 1.38 Upper QD1 LEU 23 - HE3 TRP 51 5.50 6 0.08 0.34 + ++ + * + # peak 3381 # SUP 1.84 Upper QD2 LEU 23 - HA1 GLY 58 5.50 12 0.22 0.57 ++ * +++++++ + + # peak 3394 # SUP 1.34 Upper QD2 LEU 17 - HA ASN 89 3.69 9 0.20 0.79 + + ++ + + * ++ # peak 3423 # SUP 4.70 Upper HG3 PRO 31 - HA ILE 68 5.50 6 0.15 0.66 + + + * + + # peak 3433 # SUP 1.49 Upper HB2 GLU- 18 - HA ASN 89 5.50 8 0.17 0.89 * + + + ++++ # peak 3517 # SUP 5.13 Upper HB3 LYS+ 20 - HD3 PRO 31 5.50 6 0.11 0.69 + * + + ++ # peak 3636 # SUP 2.07 HB2 LYS+ 20 - HA1 GLY 30 # SUP 1.69 HB3 LYS+ 20 - HA1 GLY 30 # SUP 1.62 HB2 LYS+ 20 - HD3 PRO 31 # SUP 0.95 Upper HA LYS+ 44 - HG3 GLU- 45 5.50 14 0.16 0.35 + +++ + +++*++++ + # peak 3645 # SUP 3.63 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.39 Upper HA ASN 89 - HD2 PRO 104 2.53 8 0.09 0.41 + * + + ++ + + # peak 3765 # SUP 6.49 Upper HG13 ILE 19 - QD1 ILE 68 3.91 15 0.27 0.76 + *+ + ++++++++ +++ # peak 3796 # SUP 1.93 Upper HB2 LEU 67 - QD1 ILE 68 3.97 9 0.15 0.64 + + ++ * ++ + + # peak 3797 # SUP 3.90 HD3 LYS+ 32 - QD1 ILE 68 # SUP 1.25 Upper HB3 LYS+ 72 - QG2 VAL 94 4.16 6 0.11 0.70 + ++ +*+ # peak 3852 # SUP 5.29 Upper HB THR 61 - QG2 VAL 62 5.34 6 0.08 0.36 + + * + ++ # peak 3876 # SUP 3.92 Upper HB2 GLU- 18 - HA VAL 73 5.22 7 0.14 0.90 * + + ++ ++ # peak 3884 # SUP 2.82 Upper QD PHE 21 - HB3 ARG+ 22 4.78 8 0.13 0.41 + + +*++ ++ # peak 302 # SUP 1.70 QD PHE 21 - HB3 MET 97 # SUP 0.56 Upper QD1 ILE 19 - QE PHE 34 4.79 19 0.44 0.69 ++++++++ +++++++++*+ # peak 318 # SUP 1.23 HG12 ILE 19 - QE PHE 34 # SUP 1.98 Upper HD1 TRP 51 - HB3 ARG+ 53 4.78 13 0.23 0.62 +++ + ++++ ++ * ++ # peak 342 # SUP 1.26 Upper QG2 VAL 47 - HE3 TRP 51 4.34 6 0.17 1.17 ++ + *+ + # peak 380 # SUP 2.32 QG1 VAL 47 - HE3 TRP 51 # SUP 2.03 Upper QG1 VAL 80 - QE TYR 83 4.21 9 0.14 0.59 * + ++ + + +++ # peak 480 # SUP 0.75 QG2 VAL 73 - QE TYR 83 # SUP 1.83 HG LEU 74 - QE TYR 83 # SUP 2.28 Upper HA TYR 83 - QE TYR 83 5.31 8 0.11 0.41 + + ++ + +* + # peak 547 # SUP 0.02 QE TYR 83 - HA ASN 89 # SUP 0.02 Upper QD TYR 83 - HG3 ARG+ 84 4.97 6 0.12 0.76 + ++ +*+ # peak 551 # SUP 3.24 QD TYR 83 - HB VAL 99 # SUP 0.24 Upper QD1 LEU 74 - QD TYR 83 5.20 8 0.13 0.57 + + + ++ *++ # peak 554 # SUP 2.17 Upper QG2 ILE 19 - QE PHE 34 5.12 8 0.12 0.52 + ++ + * + + + # peak 561 # SUP 1.23 Upper HN LYS+ 66 - HB2 LEU 67 5.01 9 0.24 0.86 + + + + + +++* # peak 25 # SUP 1.68 Upper HA ASN 89 - HN GLN 102 5.36 6 0.13 0.86 + ++ * ++ # peak 45 # SUP 4.73 HA GLU- 18 - HN GLN 102 # SUP 1.33 Upper HB3 GLU- 75 - HN ILE 101 4.75 13 0.32 0.86 + +++++*++ +++ + # peak 51 # SUP 3.62 Upper HG LEU 74 - HN ILE 101 5.24 11 0.18 0.80 ++ +*++ ++ + ++ # peak 54 # SUP 4.62 HB3 LEU 74 - HN ILE 101 # SUP 2.52 Upper HN MET 97 - HA HIS+ 98 4.74 20 0.43 0.63 +++++++++++*++++++++ # peak 71 # SUP 1.57 Upper HA VAL 73 - HN THR 95 5.20 15 0.37 0.89 +++ ++++++* +++ ++ # peak 97 # SUP 5.07 Upper HB3 LYS+ 72 - HN THR 95 5.50 6 0.07 0.33 +* + + + + # peak 98 # SUP 4.28 HB VAL 73 - HN THR 95 # SUP 2.75 Upper HN LYS+ 20 - HA MET 97 4.38 14 0.25 0.82 ++ + +*++++ + + +++ # peak 128 # SUP 1.07 Upper HN ARG+ 22 - HG12 ILE 29 5.27 7 0.10 0.61 + + * ++++ # peak 135 # SUP 2.77 HN ARG+ 22 - QG2 ILE 29 # SUP 2.98 Upper HN TRP 51 - HD2 PRO 52 4.20 10 0.17 0.44 + * + +++ + ++ + # peak 170 # SUP 3.17 HA ILE 48 - HN TRP 51 # SUP 1.11 Upper HN LEU 17 - HG2 GLU- 18 5.06 6 0.11 0.69 +++ * ++ # peak 211 # SUP 3.83 Upper HN LEU 17 - HG LEU 74 5.42 8 0.13 0.69 ++ ++ +++* # peak 213 # SUP 3.58 HN LEU 17 - QG2 VAL 73 # SUP 0.94 Upper HN GLU- 56 - HA1 GLY 58 5.05 12 0.20 0.59 +++ ++ *+++ ++ + # peak 228 # SUP 1.82 Upper HN ALA 42 - HG LEU 43 3.95 14 0.21 0.48 +++ + +++ + *+++++ # peak 233 # SUP 0.81 Upper HN GLU- 18 - HA ASN 89 5.36 18 0.50 1.12 +++++ *++++++ ++++++ # peak 246 # SUP 5.79 Upper HA VAL 73 - HN ALA 93 4.52 17 0.47 0.86 ++++++++++* +++ ++ + # peak 291 # SUP 2.38 HA LEU 90 - HN ALA 93 # SUP 1.27 Upper HG2 GLU- 18 - HN GLU- 75 4.66 9 0.18 0.78 * ++++ ++ ++ # peak 395 # SUP 0.75 HB3 ARG+ 84 - HN LYS+ 113 # SUP 0.33 Upper HB3 ARG+ 53 - HN LYS+ 55 4.37 11 0.25 0.78 +*+ ++++ ++ + + # peak 413 # SUP 1.84 Upper HN LYS+ 72 - HN THR 95 4.92 11 0.17 0.61 +++*++ + + +++ # peak 447 # SUP 2.41 Upper HA VAL 73 - HN VAL 94 3.64 8 0.45 1.69 +++ + + *+ + # peak 507 # SUP 7.34 Upper HB VAL 73 - HN VAL 94 4.39 8 0.16 0.60 + + +* ++++ # peak 510 # SUP 2.95 HD3 LYS+ 72 - HN VAL 94 # SUP 1.55 Upper HN LYS+ 81 - HG3 ARG+ 84 4.90 13 0.19 0.48 +++++ ++ + ++++ * # peak 707 # SUP 2.30 Upper HN GLU- 45 - QG2 VAL 62 4.63 11 0.22 1.10 ++ +++* ++ ++ + # peak 750 # SUP 1.83 QG2 ILE 29 - HN GLU- 45 # SUP 1.00 Upper HN SER 88 - HA ASN 89 5.50 7 0.10 0.44 ++ ++ * + + # peak 772 # SUP 3.30 Upper HN LYS+ 44 - HB3 LEU 67 5.07 7 0.12 0.64 + + + ++* + # peak 780 # SUP 2.69 Upper HN THR 39 - HG LEU 43 4.77 7 0.08 0.31 + +++ + * + # peak 807 # SUP 0.75 Upper HN SER 27 - HA ILE 48 4.90 6 0.10 0.74 + *+ + + + # peak 817 # SUP 2.39 Upper HN SER 27 - HB ILE 48 5.50 9 0.14 0.42 + ++*+ ++ ++ # peak 818 # SUP 0.75 Upper HN THR 38 - QG1 VAL 40 5.25 11 0.17 0.65 ++ ++ ++ ++*+ + # peak 864 # SUP 1.42 Upper HN GLU- 64 - HA VAL 65 5.24 6 0.06 0.30 + + + + + * # peak 892 # SUP 2.20 Upper HN ILE 48 - HB3 LEU 67 4.64 15 0.29 1.14 +++++*+ +++++++ + # peak 950 # SUP 0.75 HZ2 TRP 51 - HG3 LYS+ 55 # SUP 0.75 Upper HA VAL 73 - HN GLY 92 4.10 14 0.35 1.26 ++++ ++ ++++*+++ # peak 1017 # SUP 1.92 HA ASN 89 - HN GLY 92 # SUP 1.05 HA GLU- 18 - HN GLY 92 # SUP 0.75 Upper HN THR 61 - HG2 GLU- 64 5.32 8 0.13 0.74 + ++* ++ + + # peak 1039 # SUP 0.68 HN THR 61 - HB VAL 62 # SUP 2.71 Upper HN THR 61 - HG3 GLU- 64 5.50 6 0.08 0.47 + *+++ + # peak 1042 # SUP 0.69 HA1 GLY 58 - HN THR 61 # SUP 1.39 Upper HN GLY 71 - QG2 VAL 94 4.67 8 0.18 0.82 *++ + ++ + + # peak 1074 # SUP 1.08 Upper HN PHE 21 - HG3 MET 97 5.23 6 0.15 0.75 + + + * + + # peak 1143 # SUP 0.62 Upper HN PHE 21 - HB ILE 29 5.50 8 0.41 1.60 + +++* + ++ # peak 1144 # SUP 4.05 Upper HN LYS+ 20 - HB THR 95 5.50 13 0.22 0.91 +++ ++++* +++ ++ # peak 1162 # SUP 1.49 Upper HN LYS+ 20 - HA2 GLY 30 5.22 7 0.14 0.75 + + + + + *+ # peak 1163 # SUP 1.93 Upper HN ILE 19 - HA2 GLY 30 5.50 9 0.28 0.88 ++ ++ + + +*+ # peak 1175 # SUP 0.61 HN ILE 19 - HA ASN 89 # SUP 1.72 HN ILE 19 - HA PRO 31 # SUP 0.62 Upper HN GLU- 45 - QG2 THR 46 5.50 8 0.12 0.42 + ++ + ++* + # peak 1183 # SUP 3.93 Upper HB3 GLU- 75 - HE22 GLN 102 5.50 12 0.30 1.30 + ++ + +++ +*+++ # peak 1219 # SUP 2.94 Angle PSI LEU 17 116.00 146.00 10 6.49 22.06 ++ + ++ +++ +* Angle PHI LYS+ 20 204.00 242.00 6 4.31 17.60 + ++ *++ Angle PSI LYS+ 20 128.00 162.00 8 4.42 16.53 + + + +* + + + Angle PHI PHE 21 237.00 261.00 7 4.05 13.29 + + + +* ++ Angle PSI PRO 31 128.00 150.00 6 5.03 20.46 + + + * + + Angle PSI LYS+ 32 137.00 157.00 16 8.10 19.82 +++ +++ +++++++ +*+ Angle PHI ALA 33 246.00 278.00 14 8.54 21.58 +++ ++ + +++++ +*+ Angle PSI ALA 33 120.00 148.00 11 5.48 10.92 + + ++ +++ + +*+ Angle PHI VAL 40 282.00 302.00 6 4.38 22.32 + + *++ + Angle PSI ALA 42 314.00 334.00 9 6.07 18.27 ++*+ + + + ++ Angle PHI LEU 43 283.00 303.00 7 4.08 13.60 +++ * +++ Angle PSI LEU 43 314.00 338.00 7 4.50 21.07 + *+ ++ ++ Angle PHI LYS+ 44 263.00 301.00 7 4.07 13.91 ++ ++* + + Angle PSI LYS+ 44 314.00 10.00 7 3.74 20.35 + * ++ + + + Angle PHI GLU- 45 283.00 303.00 10 6.43 23.03 *+ + + ++ + +++ Angle PSI GLU- 45 311.00 337.00 11 5.57 20.81 + +++++ *+ +++ Angle PHI THR 46 286.00 306.00 8 4.77 27.18 + + + +* ++ + Angle PHI VAL 47 286.00 306.00 18 13.41 45.19 ++++++++ ++++*++ +++ Angle PSI VAL 47 304.00 324.00 13 8.08 22.38 + ++ + ++++++*+ + Angle PHI ILE 48 291.00 311.00 6 4.13 26.55 + + *+++ Angle PSI ILE 48 308.00 328.00 6 2.68 7.43 + + + + * + Angle PSI TRP 51 110.00 138.00 7 5.54 21.96 + * + ++ ++ Angle PSI ARG+ 53 314.00 334.00 15 10.81 42.53 +++++++ ++++ ++* + Angle PHI GLU- 54 256.00 286.00 10 6.35 27.17 ++ ++ + + ++* + Angle PHI THR 61 232.00 276.00 6 4.17 13.55 + *+ + + + Angle PSI THR 61 147.00 175.00 8 5.64 19.51 + ++++ * + + Angle PHI VAL 62 289.00 309.00 9 5.37 18.86 ++++ * +++ + Angle PSI VAL 65 92.00 130.00 13 7.03 14.08 ++ + + * +++ +++++ Angle PHI LYS+ 66 235.00 281.00 7 5.24 17.83 + + + + +* + Angle PHI LEU 67 223.00 259.00 7 4.12 15.61 + + ++ +* + Angle PSI LEU 67 135.00 155.00 20 16.50 28.24 +++++++++++++*++++++ Angle PHI ILE 68 227.00 253.00 20 18.12 41.61 ++++++++++++++*+++++ Angle PHI VAL 73 244.00 278.00 10 7.47 23.70 ++ +++ + +*+ + Angle PSI VAL 73 107.00 137.00 11 7.05 21.32 + ++ + + ++ +*++ Angle PHI ARG+ 84 239.00 303.00 7 3.23 13.03 ++++ + + * Angle PSI ARG+ 84 118.00 162.00 7 3.62 9.82 + + *+ ++ + Angle PHI SER 85 256.00 276.00 6 4.39 14.46 + + +* + + Angle PSI SER 85 113.00 153.00 6 3.55 16.37 + + + +* + Angle PHI LEU 90 254.00 298.00 10 5.91 16.02 ++ + + ++ * + ++ Angle PHI GLY 92 77.00 97.00 7 4.48 16.47 + + + ++ + * Angle PSI GLY 92 349.00 11.00 17 9.76 20.80 ++++ *+++ ++++++ +++ Angle PHI ALA 93 251.00 297.00 19 12.03 22.13 +++++*+++++ ++++++++ Angle PSI ALA 93 109.00 151.00 16 15.86 39.05 ++++ +++ ++*+++++ + Angle PHI VAL 94 245.00 279.00 15 11.25 25.69 ++++ ++* ++++++++ Angle PSI VAL 94 119.00 147.00 20 15.61 44.00 ++++++++++++++++++*+ Angle PHI THR 95 219.00 273.00 9 9.56 30.81 ++ + *+ ++ ++ Angle PSI THR 95 113.00 139.00 19 16.00 27.18 +++++++++*++++++++ + Angle PHI THR 96 246.00 294.00 16 12.97 25.51 ++++++ +++++*++ + + Angle PSI THR 96 116.00 146.00 19 17.06 33.11 +++++++++*+++++++ ++ Angle PHI MET 97 248.00 292.00 20 16.71 26.01 +++++++++*++++++++++ Angle PSI MET 97 120.00 166.00 19 15.07 37.41 +++++++++++* +++++++ Angle PHI HIS+ 98 248.00 288.00 19 13.02 26.79 +++++++++++* +++++++ Angle PSI HIS+ 98 121.00 149.00 18 15.45 36.04 +++++ ++++++*++++++ Angle PHI VAL 99 242.00 268.00 19 16.80 26.86 +++++ ++++++*+++++++ Angle PSI VAL 99 121.00 143.00 14 9.62 21.67 +++ +++++++ +++ * Angle PHI ILE 100 227.00 273.00 16 10.32 21.07 +++ ++++++++++++ * Angle PSI ILE 100 113.00 143.00 12 16.30 42.89 +++ + ++* +++++ Angle PHI ILE 101 252.00 274.00 9 9.86 28.47 *+ + ++ ++++ Angle PSI ILE 101 107.00 131.00 14 6.73 15.21 +++ ++ ++ ++++ *++ Angle PHI GLN 102 231.00 287.00 7 3.54 13.49 + *+ + + + + Angle PSI GLN 102 122.00 152.00 7 4.57 31.85 * + +++ + + 128 violated distance constraints. 61 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 4.71 +/- 0.87 A (3.36..6.19 A) Average heavy atom RMSD to mean : 5.38 +/- 0.93 A (3.91..6.92 A)