Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 14.30 110 31.4 0.89 5 15.5 0.70 8 169.4 7.74 2 14.51 104 31.4 1.00 5 14.8 0.46 6 148.8 7.00 3 14.59 101 30.8 0.77 7 15.4 0.35 10 197.9 15.37 4 14.59 108 31.3 1.09 8 15.2 0.41 11 168.5 8.41 5 14.88 110 33.6 0.79 11 16.4 0.34 9 177.9 8.51 6 14.89 106 32.0 0.78 11 16.2 0.40 10 144.3 8.85 7 15.05 106 32.6 0.67 10 14.5 0.57 9 175.6 11.32 8 15.28 106 33.3 0.78 8 16.2 0.34 8 163.7 13.81 9 15.65 116 33.9 0.81 12 17.1 0.52 8 159.7 9.44 10 16.23 122 36.1 0.69 8 16.6 0.44 10 167.1 9.11 11 16.24 113 34.0 0.87 12 17.3 0.45 9 173.8 18.39 12 16.30 110 33.8 0.77 6 16.3 0.40 12 191.8 15.63 13 16.27 118 34.7 0.72 9 16.0 0.47 10 154.1 7.43 14 16.74 105 32.8 1.02 13 16.4 0.42 5 151.7 17.09 15 17.03 110 33.6 0.94 12 17.9 0.64 10 162.6 9.49 16 17.06 121 34.7 0.99 11 17.5 0.51 6 124.7 8.44 17 17.08 118 34.6 0.69 13 18.9 0.42 15 176.5 14.07 18 17.08 100 32.6 0.87 10 18.2 0.46 12 191.1 11.69 19 17.26 115 34.7 0.91 10 15.1 0.54 15 212.5 13.05 20 17.29 110 32.6 1.05 14 19.6 0.52 9 164.5 13.00 Ave 15.92 110 33.2 0.86 10 16.5 0.47 10 168.8 11.39 +/- 1.04 6 1.4 0.12 3 1.3 0.09 3 19.5 3.37 Min 14.30 100 30.8 0.67 5 14.5 0.34 5 124.7 7.00 Max 17.29 122 36.1 1.09 14 19.6 0.70 15 212.5 18.39 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 HN LEU 74 - QD1 LEU 74 3.69 6 0.10 0.43 + +++ + * # peak 6 # SUP 5.82 Upper HG2 LYS+ 78 - HB THR 79 3.83 14 0.17 0.41 + ++++++ ++ *++++ # peak 19 # SUP 2.58 Upper HA LEU 74 - QD1 LEU 74 3.20 6 0.10 0.51 + +*+ + + # peak 30 # SUP 4.97 Upper HB ILE 48 - QG2 VAL 62 3.75 9 0.12 0.33 *++ + ++++ + # peak 50 # SUP 1.30 Upper HG3 LYS+ 44 - QG2 VAL 47 3.27 6 0.08 0.39 + ++ * + + # peak 74 # SUP 2.10 QG2 VAL 47 - QG2 ILE 48 # SUP 5.50 Upper QG2 VAL 73 - HN LEU 74 3.33 20 0.25 0.42 +++++++++++*++++++++ # peak 96 # SUP 4.11 QG2 VAL 73 - HN LYS+ 113 # SUP 1.50 Upper HN GLU- 45 - QG2 VAL 62 3.80 7 0.08 0.27 + ++ + ++* # peak 99 # SUP 2.87 HN SER 49 - QG2 VAL 62 # SUP 1.50 Upper QG2 VAL 62 - HN LYS+ 63 3.47 19 0.30 0.44 ++++*++++++++++ ++++ # peak 100 # SUP 4.66 Upper QG1 VAL 47 - HE3 TRP 51 3.31 8 0.09 0.25 ++ + +++ + * # peak 101 # SUP 2.12 Upper HA LYS+ 72 - QG2 VAL 73 3.79 12 0.11 0.26 + +++ +++++ ++ * # peak 106 # SUP 2.71 Upper HA VAL 73 - QG2 VAL 73 2.96 7 0.08 0.26 ++ +* + + + # peak 112 # SUP 3.63 Upper QD1 LEU 67 - QD1 LEU 74 3.20 17 0.28 0.59 +++*++++++ +++++ ++ # peak 150 # SUP 5.60 Upper QG2 VAL 94 - HN THR 95 3.40 20 0.37 0.62 ++*+++++++++++++++++ # peak 159 # SUP 4.40 Upper HN LEU 43 - QD1 LEU 43 3.88 7 0.11 0.55 * ++++++ # peak 162 # SUP 6.78 Upper QG2 THR 46 - HN VAL 47 2.83 16 0.23 0.59 ++++++++++ ++++ * + # peak 165 # SUP 5.32 Upper HZ PHE 21 - QD1 LEU 43 3.55 8 0.12 0.41 +++*+ + + + # peak 169 # SUP 2.77 QD PHE 21 - QD1 LEU 43 # SUP 3.72 Upper HA LEU 43 - QD1 LEU 43 3.10 16 0.36 1.02 ++ ++++++++++* +++ # peak 196 # SUP 4.49 Upper QG2 VAL 40 - QD1 LEU 43 2.99 9 0.16 0.62 + + + + *++ ++ # peak 260 # SUP 3.24 Upper HN VAL 94 - QG1 VAL 94 3.31 20 0.39 0.42 +++++++++++++*++++++ # peak 289 # SUP 4.42 Upper HA VAL 13 - HN ASN 15 3.56 19 0.38 0.68 +*+++++++++++ ++++++ # peak 366 # SUP 2.60 Upper QG2 VAL 13 - HN ASN 15 3.39 9 0.12 0.53 ++++*++ + + # peak 520 # SUP 2.18 Upper HA PRO 59 - HN LYS+ 60 2.98 10 0.25 0.56 + + + + ++++ *+ # peak 546 # SUP 2.97 Upper HA LYS+ 32 - QB ALA 33 3.78 10 0.10 0.19 *+++ + + + + ++ # peak 565 # SUP 2.66 Upper HA LYS+ 44 - HB VAL 47 3.83 12 0.16 0.41 + ++ + ++ + +*++ + # peak 569 # SUP 2.33 HA LYS+ 44 - HG2 GLU- 45 # SUP 2.41 Upper HB2 GLN 16 - QB ALA 33 3.71 15 0.16 0.28 ++++ ++*++ ++++ ++ # peak 572 # SUP 2.35 Upper QB ALA 42 - HB2 LEU 43 3.60 20 0.45 1.02 +++++++++++++++++++* # peak 708 # SUP 0.02 HG3 LYS+ 32 - QB ALA 42 # SUP 0.02 QB ALA 33 - QB ALA 42 # SUP 0.02 Upper HB3 ASP- 28 - QG2 ILE 29 3.57 20 0.57 1.09 +++*++++++++++++++++ # peak 865 # SUP 0.02 QG2 ILE 29 - HB3 GLU- 50 # SUP 0.02 Upper HA PRO 52 - HA ARG+ 53 3.41 20 0.58 0.70 ++++++++++*+++++++++ # peak 932 # SUP 1.60 HA LYS+ 63 - HA GLU- 64 # SUP 2.80 Upper QG2 ILE 19 - HB3 MET 97 3.08 10 0.10 0.25 + *+ ++ ++ ++ + # peak 940 # SUP 0.75 Upper QG2 ILE 48 - HB THR 61 3.36 7 0.10 0.30 * + ++++ + # peak 952 # SUP 0.28 QG2 ILE 48 - HA LYS+ 60 # SUP 0.71 Upper HA GLU- 56 - HN ASN 57 2.96 6 0.07 0.45 +++ * + + # peak 975 # SUP 1.70 Upper QD1 ILE 29 - HA TRP 51 3.33 7 0.09 0.33 + + + + * + + # peak 980 # SUP 1.97 Upper HA LYS+ 108 - HN LYS+ 110 2.75 8 0.13 0.36 +* ++ + + + + # peak 1007 # SUP 1.35 HA GLU- 12 - HN ASN 15 # SUP 1.10 Upper QD1 LEU 67 - HA GLU- 75 3.45 6 0.09 0.50 + + + *++ # peak 1054 # SUP 1.61 QD1 LEU 67 - HA ASN 76 # SUP 0.23 Upper QG2 ILE 19 - QD1 ILE 19 2.92 11 0.09 0.22 * ++++++ + + + + # peak 1125 # SUP 6.14 Upper HA LEU 90 - HN GLY 92 3.25 6 0.09 0.38 + + * +++ # peak 1127 # SUP 1.00 Upper QD1 ILE 48 - HN THR 61 3.67 10 0.15 0.46 + +++ *++ ++ + # peak 1129 # SUP 3.95 QD1 ILE 48 - HN GLU- 64 # SUP 0.50 Upper HN ILE 48 - QD1 ILE 48 3.48 12 0.17 0.56 + ++++ ++ + *++ + # peak 1130 # SUP 6.58 HN VAL 47 - QD1 ILE 48 # SUP 3.75 Upper HA GLU- 45 - QD1 ILE 48 3.14 7 0.12 0.44 + + ++*+ + # peak 1145 # SUP 5.09 Upper QD1 ILE 48 - QG2 THR 61 3.86 13 0.17 0.67 +++ + +++ + + *+++ # peak 1154 # SUP 2.99 Upper QG1 VAL 99 - QD1 ILE 101 3.04 9 0.10 0.31 + +++ +++*+ # peak 1274 # SUP 0.82 Upper HE3 LYS+ 20 - QG2 ILE 29 3.32 17 0.41 0.78 ++++++ *+++ + ++++++ # peak 1668 # SUP 3.64 HE3 LYS+ 20 - QG2 VAL 99 # SUP 2.67 Upper HE2 LYS+ 20 - QG2 VAL 94 3.77 6 0.10 0.36 +* + ++ + # peak 1670 # SUP 0.77 QD1 ILE 19 - HE2 LYS+ 20 # SUP 2.60 HG12 ILE 19 - HE2 LYS+ 20 # SUP 2.47 HE2 LYS+ 20 - QG2 THR 96 # SUP 0.02 Upper HB3 LYS+ 81 - HB3 ASP- 82 3.80 20 0.26 0.50 ++++++*+++++++++++++ # peak 1740 # SUP 3.43 Upper HN GLU- 18 - HG3 GLU- 18 3.93 16 0.17 0.35 * + +++++++++ ++++ + # peak 1812 # SUP 6.13 Upper HN GLU- 50 - HG3 GLU- 50 3.70 6 0.06 0.25 ++ + ++ * # peak 1828 # SUP 4.41 Upper HN LYS+ 60 - HB3 LYS+ 60 3.64 11 0.14 0.42 +++* + + + ++ + + # peak 1911 # SUP 5.17 Upper HB3 LYS+ 60 - QG2 THR 61 3.43 15 0.36 0.89 *+++++ +++ ++ + +++ # peak 1919 # SUP 3.10 Upper HB3 LYS+ 66 - QD1 LEU 67 3.80 12 0.14 0.43 ++ +++++ ++ +* + # peak 1921 # SUP 2.80 QG2 VAL 87 - HB3 MET 97 # SUP 0.75 HB3 LYS+ 66 - HG12 ILE 68 # SUP 0.52 Upper HA LEU 23 - HB VAL 99 3.80 8 0.11 0.35 + * + + + ++ + # peak 1927 # SUP 1.27 HA ASN 15 - HG3 GLN 16 # SUP 2.84 HA ASN 15 - HG2 GLN 16 # SUP 1.57 Upper HN VAL 73 - HB VAL 73 3.18 14 0.20 0.47 ++ * ++++ ++++++ + # peak 2102 # SUP 3.30 Upper HB3 GLU- 18 - QE PHE 34 3.72 7 0.07 0.15 +++ ++ * + # peak 2120 # SUP 2.29 HB3 GLU- 18 - QD PHE 34 # SUP 1.03 HB3 GLU- 18 - HZ PHE 34 # SUP 1.00 Upper HB3 GLU- 18 - HA VAL 94 3.64 10 0.11 0.33 + ++ + ++ *+++ # peak 2124 # SUP 3.55 Upper HB3 GLN 16 - HB2 LEU 17 2.62 20 0.44 0.72 ++++++++++++*+++++++ # peak 2146 # SUP 3.64 Upper QD1 ILE 68 - HB3 GLU- 75 3.76 6 0.06 0.37 + + + + * + # peak 2170 # SUP 1.41 HB VAL 47 - QG2 ILE 48 # SUP 4.82 HG3 LYS+ 66 - HB3 GLU- 75 # SUP 0.76 HG3 LYS+ 44 - HB VAL 47 # SUP 1.96 HG LEU 74 - HB3 GLU- 75 # SUP 3.16 Upper HA VAL 47 - HB3 TRP 51 2.83 8 0.11 0.48 + ++ + * ++ + # peak 2435 # SUP 0.02 Upper HA LYS+ 60 - HD3 LYS+ 60 3.35 9 0.09 0.38 + + + +*++ ++ # peak 2445 # SUP 4.03 Upper HG3 PRO 59 - HD3 LYS+ 60 3.27 12 0.14 0.41 + +++ + + +++ + *+ # peak 2477 # SUP 3.24 Upper HB THR 38 - QG2 VAL 40 3.61 17 0.17 0.31 + +++++ ++++++++++* # peak 2479 # SUP 2.09 Upper HN LEU 23 - HG LEU 23 3.80 9 0.14 0.40 ++ + *+ ++ ++ # peak 2483 # SUP 4.43 HG LEU 23 - HN ILE 29 # SUP 1.48 Upper QD2 LEU 67 - HB ILE 68 3.55 13 0.20 0.46 ++ + +++* ++++++ # peak 2522 # SUP 3.19 HB3 LYS+ 66 - QD2 LEU 67 # SUP 3.03 QD2 LEU 67 - HG3 ARG+ 84 # SUP 0.74 Upper HN ARG+ 53 - HG3 ARG+ 53 3.51 14 0.17 0.37 +++++ + + + ++++* + # peak 2588 # SUP 4.47 Upper HA ARG+ 53 - HG3 ARG+ 53 3.41 15 0.17 0.42 ++ +++ ++* +++ +++ + # peak 2590 # SUP 4.11 Upper HG LEU 17 - HA ASP- 36 3.71 19 0.24 0.45 ++++++++++++*+++ +++ # peak 2617 # SUP 1.39 Upper HA LEU 67 - QD1 LEU 67 3.22 18 0.18 0.39 +++++++ +++++++ ++*+ # peak 2655 # SUP 6.33 Upper HA VAL 40 - QD2 LEU 43 3.19 8 0.12 0.46 ++* + + + + + # peak 2673 # SUP 3.33 Upper QG2 VAL 40 - HG LEU 43 3.36 10 0.15 0.60 + +++ + +* + + + # peak 2682 # SUP 3.09 Upper HA LYS+ 60 - HG3 LYS+ 60 3.38 6 0.06 0.17 + + +* + + # peak 2715 # SUP 4.96 Upper HD3 PRO 59 - HG3 LYS+ 60 3.35 9 0.10 0.35 * + + ++++ ++ # peak 2718 # SUP 2.46 HA PRO 59 - HG3 LYS+ 60 # SUP 3.30 HA GLU- 75 - HG3 LYS+ 113 # SUP 1.15 Upper HG3 PRO 59 - HG3 LYS+ 60 2.50 18 0.22 0.40 +++*++++++ +++++++ + # peak 2776 # SUP 3.81 Upper QG2 VAL 40 - QE TYR 83 3.35 8 0.08 0.22 + + *++ ++ + # peak 2844 # SUP 0.75 Upper QD2 LEU 23 - HN ILE 29 3.67 18 0.20 0.43 ++++ +++++++++++*++ # peak 2865 # SUP 2.67 Upper HA LEU 23 - QD2 LEU 23 3.86 7 0.07 0.22 * ++ + ++ + # peak 2866 # SUP 5.59 Upper HB3 LEU 67 - QD2 LEU 74 4.19 10 0.12 0.36 ++ ++++ + + * + # peak 3323 # SUP 3.94 Upper HG3 LYS+ 20 - HB2 ASP- 28 4.34 16 0.16 0.38 ++++ +++ ++*++++++ # peak 3328 # SUP 2.00 Upper HG3 LYS+ 20 - HB3 ASP- 28 4.59 10 0.11 0.29 + +++ *+ + +++ # peak 3330 # SUP 2.00 Upper HB2 GLU- 75 - HN VAL 122 3.98 6 0.08 0.26 +++* + + # peak 3341 # SUP 1.59 HB VAL 73 - HN VAL 122 # SUP 1.37 HB VAL 73 - HN CYS 121 # SUP 1.08 HB2 GLU- 75 - HN CYS 121 # SUP 1.11 Upper QG2 VAL 47 - HE3 TRP 51 4.29 11 0.21 0.48 + + + ++ + +++* + # peak 3369 # SUP 0.75 Upper HE3 LYS+ 20 - QD1 LEU 23 4.39 6 0.07 0.43 + + + * + + # peak 3375 # SUP 2.20 QD1 LEU 23 - HA1 GLY 58 # SUP 0.35 Upper QD1 LEU 23 - HZ2 TRP 51 4.73 7 0.14 0.62 + + + * ++ + # peak 3380 # SUP 3.25 Upper QD2 LEU 23 - HZ2 TRP 51 4.09 18 0.39 0.66 ++ ++++*++ +++++++++ # peak 3399 # SUP 3.48 Upper QD2 LEU 23 - HH2 TRP 51 4.05 8 0.11 0.49 +++ + +* + + # peak 3400 # SUP 4.56 Upper QG2 VAL 40 - HN SER 41 4.19 17 0.16 0.25 +++++++ + ++++++*++ # peak 3419 # SUP 4.75 Upper QD2 LEU 74 - HG3 GLU- 75 4.16 6 0.08 0.44 + + + *+ + # peak 3440 # SUP 3.14 QD2 LEU 43 - HB2 LYS+ 44 # SUP 2.23 QD2 LEU 74 - HG2 PRO 112 # SUP 2.20 QD2 LEU 74 - HB3 PRO 112 # SUP 0.69 Upper HA1 GLY 30 - HG3 LYS+ 32 4.60 14 0.17 0.36 +++ ++ *++ + ++++ + # peak 3456 # SUP 0.89 Upper HA1 GLY 30 - HG2 LYS+ 32 4.36 9 0.11 0.31 +++ + +* + ++ # peak 3457 # SUP 0.89 Upper HN LYS+ 20 - HG3 LYS+ 20 4.36 11 0.10 0.39 + + +++ +++*++ # peak 3460 # SUP 3.69 Upper HG13 ILE 68 - HA VAL 73 4.31 8 0.07 0.24 ++ + +++ +* # peak 3475 # SUP 2.93 Upper HN ILE 68 - HG12 ILE 68 4.09 11 0.12 0.29 ++ +++ ++ +*+ + # peak 3488 # SUP 7.10 Upper HN ILE 68 - HG13 ILE 68 3.95 14 0.19 0.38 + + +++++*+++ ++ + # peak 3489 # SUP 6.62 Upper HG LEU 17 - HN GLU- 18 4.26 15 0.22 0.51 ++++++++++++ + +* # peak 3499 # SUP 7.03 Upper HN LEU 17 - HG LEU 17 4.22 9 0.19 0.46 ++++ *+++ + # peak 3500 # SUP 6.80 HG LEU 17 - HN ILE 19 # SUP 1.30 Upper HA ILE 101 - HB3 GLN 102 4.12 20 0.39 0.63 ++*+++++++++++++++++ # peak 3513 # SUP 2.95 Upper HA ASN 15 - HB2 GLU- 18 4.21 20 0.33 0.47 *+++++++++++++++++++ # peak 3517 # SUP 1.73 Upper HB3 GLN 102 - HN ALA 103 3.45 20 0.42 0.51 +*++++++++++++++++++ # peak 3532 # SUP 2.80 Upper HB3 SER 49 - HB2 GLU- 50 4.36 14 0.16 0.48 +++++ ++ +++*+++ # peak 3561 # SUP 2.31 HA SER 49 - HB2 GLU- 50 # SUP 3.05 Upper HA GLU- 45 - HB2 GLU- 50 4.54 18 0.56 0.94 +++++++ ++++++*++ ++ # peak 3562 # SUP 1.68 Upper HB2 PRO 104 - HN VAL 105 4.19 8 0.07 0.16 * + + + +++ + # peak 3572 # SUP 3.24 HN GLY 58 - HB2 PRO 59 # SUP 1.39 HB2 PRO 104 - HN THR 106 # SUP 1.05 Upper HG3 LYS+ 66 - HB3 GLU- 75 4.07 6 0.06 0.30 +++ ++ * # peak 3582 # SUP 0.76 QD1 ILE 68 - HB3 GLU- 75 # SUP 1.41 QG2 ILE 48 - HB VAL 62 # SUP 1.25 Upper HG2 GLU- 18 - QG1 VAL 94 4.45 7 0.08 0.32 +++ * + + + # peak 3640 # SUP 2.65 QD2 LEU 17 - HG2 GLU- 18 # SUP 1.99 Upper HG2 GLU- 18 - QG2 VAL 94 4.60 10 0.08 0.17 ++++ + + ++ + * # peak 3641 # SUP 2.48 HG2 GLU- 18 - QD1 ILE 19 # SUP 2.79 HG2 GLU- 18 - HG12 ILE 19 # SUP 2.87 Upper QE PHE 21 - HB2 LEU 43 4.75 6 0.09 0.50 + + + +*+ # peak 3696 # SUP 4.65 Upper HA LYS+ 78 - HB3 ASP- 82 4.18 20 0.28 0.46 +++++++++++++++++*++ # peak 3722 # SUP 1.50 Upper HE3 LYS+ 20 - QD2 LEU 23 4.01 14 0.28 0.59 ++ ++*++++++ ++ + # peak 3738 # SUP 0.75 Upper HB3 LYS+ 20 - HD3 PRO 31 3.93 20 0.34 0.50 ++++++++++++++*+++++ # peak 3768 # SUP 1.49 Upper HN GLU- 54 - QD1 ILE 101 4.08 19 0.30 0.47 ++++++++++* ++++++++ # peak 3779 # SUP 0.75 Upper HA ASN 57 - HN GLY 58 3.37 8 0.08 0.28 + + + ++ +*+ # peak 3781 # SUP 2.29 Upper QD1 ILE 19 - HB3 PRO 35 4.55 14 0.17 0.52 ++ +*+ +++++ +++ + # peak 3794 # SUP 1.03 QD1 ILE 68 - HG3 GLU- 75 # SUP 0.56 Upper QD1 ILE 29 - HB3 GLU- 50 4.25 9 0.12 0.63 + +* + +++ ++ # peak 3799 # SUP 0.02 HB3 ASP- 28 - QD1 ILE 29 # SUP 0.02 QD1 ILE 29 - HA1 GLY 58 # SUP 0.02 QG1 VAL 13 - HB3 PRO 35 # SUP 0.02 Upper HE3 LYS+ 20 - QD1 ILE 29 4.26 6 0.09 0.59 + + + ++ * # peak 3800 # SUP 2.13 Upper QD1 ILE 29 - HN TRP 51 4.34 10 0.14 0.46 +* ++ ++++ + + # peak 3801 # SUP 2.48 QD1 ILE 29 - HH2 TRP 51 # SUP 2.17 Upper HB2 PHE 34 - QD1 LEU 43 4.63 12 0.15 0.51 + + + ++ +++++ +* # peak 3831 # SUP 1.60 HE2 LYS+ 20 - QD1 LEU 43 # SUP 0.88 Upper QG2 THR 46 - HN GLU- 50 4.04 20 0.43 1.05 +++++++++++++++++++* # peak 3839 # SUP 0.94 Upper QG2 THR 46 - HB2 GLU- 50 3.42 9 0.10 0.26 * + + ++++ ++ # peak 3846 # SUP 3.08 Upper QG1 VAL 94 - HB THR 95 3.46 8 0.11 0.30 ++ ++ * + + + # peak 3850 # SUP 3.19 Upper HB2 GLU- 18 - QG2 VAL 94 3.39 13 0.16 0.28 * ++++ + + ++ ++++ # peak 3854 # SUP 4.67 Upper HA SER 69 - QD1 LEU 74 4.24 13 0.16 0.38 ++ ++ +++* ++ +++ # peak 3865 # SUP 4.29 Upper HE3 LYS+ 20 - QD PHE 21 4.03 9 0.15 0.39 + ++ ++ *+ + + # peak 300 # SUP 3.95 Upper HD1 TRP 51 - HG3 ARG+ 53 4.16 7 0.09 0.37 + + + + * ++ # peak 342 # SUP 1.41 Upper HA LEU 74 - QE TYR 83 4.44 14 0.16 0.36 ++ + +* + ++++ ++ ++ # peak 546 # SUP 1.50 Upper QD TYR 83 - HG3 ARG+ 84 4.32 7 0.05 0.22 ++ + + + *+ # peak 551 # SUP 3.14 HB3 LYS+ 81 - QD TYR 83 # SUP 1.19 Upper QE PHE 21 - HG LEU 43 4.51 6 0.06 0.32 * + ++ + + # peak 571 # SUP 2.25 Upper HG2 LYS+ 32 - HN ALA 33 4.83 8 0.07 0.19 + ++ + ++ + * # peak 146 # SUP 3.51 Upper HB3 LEU 17 - HN ALA 91 3.59 16 0.15 0.29 *++ +++++++ + + ++++ # peak 154 # SUP 0.73 Upper HA ASN 15 - HN LEU 17 4.15 19 0.21 0.31 ++++++++++++++++* ++ # peak 161 # SUP 2.80 HA ASN 15 - HN ILE 19 # SUP 1.16 Upper HN TRP 51 - HE3 TRP 51 4.88 12 0.16 0.47 + ++++++ * ++ + + # peak 175 # SUP 3.48 Upper HN THR 96 - HB3 MET 97 5.18 20 0.28 0.39 +++++++++++++++++++* # peak 191 # SUP 2.84 Upper HB2 LEU 17 - HN GLU- 18 4.47 11 0.10 0.19 ++*++ + ++ +++ # peak 200 # SUP 6.99 Upper HN ILE 19 - HB3 LYS+ 32 4.55 18 0.18 0.30 ++++++++*+++++++++ # peak 214 # SUP 0.84 HN ILE 19 - HD3 LYS+ 32 # SUP 0.96 Upper HN GLU- 56 - HA1 GLY 58 4.49 17 0.34 0.67 ++++++*++++ + ++ +++ # peak 228 # SUP 1.12 Upper HN LEU 67 - HB2 LEU 74 4.55 9 0.12 0.33 + + ++* ++ ++ # peak 275 # SUP 1.16 Upper HN LYS+ 78 - HG3 LYS+ 78 4.34 15 0.13 0.27 + ++++ ++++ *+ ++++ # peak 301 # SUP 3.34 Upper HB2 LEU 74 - HN VAL 122 4.63 6 0.09 0.32 +++ + +* # peak 366 # SUP 2.37 HB2 LEU 74 - HN CYS 121 # SUP 2.54 Upper HN VAL 122 - QG2 VAL 125 4.61 20 0.21 0.30 +++++++++*++++++++++ # peak 372 # SUP 0.39 HN CYS 121 - QG2 VAL 125 # SUP 0.67 Upper HG3 ARG+ 53 - HN LYS+ 55 3.88 19 0.39 0.52 +++++++++ ++++++*+++ # peak 413 # SUP 1.43 Upper HB3 GLU- 18 - HN VAL 94 5.17 6 0.04 0.19 + + ++ + * # peak 524 # SUP 3.06 HG2 PRO 31 - HN VAL 94 # SUP 0.69 Upper HA LYS+ 20 - HN LYS+ 32 4.63 16 0.17 0.33 +++++ ++*+ +++++ ++ # peak 530 # SUP 1.19 HA2 GLY 30 - HN LYS+ 32 # SUP 1.74 Upper HN VAL 99 - HA ILE 100 4.41 20 0.38 0.47 *+++++++++++++++++++ # peak 552 # SUP 3.86 Upper HB3 LYS+ 20 - HN VAL 94 4.96 20 0.39 0.69 +++++++*++++++++++++ # peak 559 # SUP 0.75 HD3 LYS+ 20 - HN VAL 94 # SUP 0.69 HB3 LEU 17 - HN VAL 94 # SUP 0.77 Upper HN HIS+ 14 - HA ASN 15 4.52 17 0.27 0.68 +++ +*++++++ ++++ ++ # peak 642 # SUP 1.22 Upper QG2 VAL 40 - HN LYS+ 44 4.75 15 0.22 0.45 +++++*+ +++ + +++ + # peak 781 # SUP 1.88 Upper HN LYS+ 60 - HN THR 61 3.77 18 0.50 0.78 +++++*+++++ +++++ ++ # peak 786 # SUP 4.00 Upper HB3 PRO 52 - HN GLU- 54 4.15 14 0.21 0.59 ++++++ ++ ++ +*+ + # peak 854 # SUP 2.24 HN GLU- 54 - HA1 GLY 58 # SUP 0.75 Upper HN THR 38 - QG2 VAL 40 4.66 9 0.09 0.24 *+++ + +++ + # peak 864 # SUP 2.03 Upper HN SER 41 - HA ALA 42 4.52 20 0.57 0.77 ++*+++++++++++++++++ # peak 934 # SUP 2.31 Upper HB3 LYS+ 55 - HN ASN 57 4.57 6 0.10 0.47 + + + +* + # peak 945 # SUP 0.76 Upper HN GLY 26 - HN SER 27 4.19 11 0.12 0.30 +*+ + ++ + ++ ++ # peak 1031 # SUP 2.61 Upper HE1 TRP 51 - HN GLY 58 4.90 8 0.10 0.34 ++ ++ * +++ # peak 1066 # SUP 1.31 Upper HD3 PRO 31 - HN LYS+ 32 5.02 14 0.12 0.17 ++ +*++ ++++ ++ ++ # peak 1102 # SUP 1.84 HA1 GLY 30 - HN LYS+ 32 # SUP 1.90 Angle PHI ILE 19 239.00 273.00 13 5.93 11.69 ++++ + + ++ ++ +*+ Angle PHI ARG+ 22 225.00 267.00 9 5.24 13.81 ++ +*+ + ++ + Angle PHI VAL 40 282.00 302.00 7 4.65 9.34 * + +++ + + Angle PHI ALA 42 282.00 302.00 7 4.41 12.63 + + + + *++ Angle PSI VAL 47 304.00 324.00 12 5.71 13.00 + ++++ ++ ++++* Angle PHI ILE 48 291.00 311.00 12 5.44 13.05 ++++ +++++++ * Angle PHI ARG+ 53 285.00 305.00 8 5.26 17.09 ++ + ++ * + + Angle PSI ARG+ 53 314.00 334.00 9 4.26 9.65 ++ * + ++ + ++ Angle PSI THR 61 147.00 175.00 9 3.76 8.06 + ++++ ++ *+ Angle PSI GLN 102 122.00 152.00 7 4.49 7.20 + + ++ ++ * Angle PHI CYS 123 246.00 304.00 7 4.74 7.75 ++ +* + ++ Angle PSI CYS 123 92.00 140.00 7 4.88 7.83 ++ + + * ++ Angle PHI SER 124 248.00 298.00 20 6.97 9.11 +++++++++*++++++++++ 149 violated distance constraints. 13 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 1.44 +/- 0.32 A (0.97..2.25 A) Average heavy atom RMSD to mean : 2.02 +/- 0.35 A (1.46..2.91 A)