Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 28.47 79 71.2 0.87 0 0.0 0.00 5 19.0 0.30 13 216.4 13.28 2 30.17 81 73.5 0.76 0 0.0 0.00 10 19.5 0.29 13 212.8 11.60 3 30.82 89 72.8 0.78 0 0.0 0.00 10 21.3 0.34 13 209.9 11.43 4 31.26 89 74.5 0.81 0 0.2 0.14 9 18.8 0.31 11 206.6 12.05 5 31.99 89 74.7 0.80 0 0.1 0.14 9 23.7 0.39 14 215.0 10.34 6 32.01 93 76.7 0.87 0 0.0 0.00 7 19.2 0.30 14 218.6 14.55 7 32.11 101 78.3 0.70 0 0.0 0.02 5 19.7 0.30 10 205.6 10.11 8 32.41 92 76.4 0.73 0 0.0 0.02 8 20.2 0.49 12 207.5 13.43 9 32.57 95 76.8 0.80 0 0.2 0.13 9 20.8 0.43 14 232.3 10.95 10 33.15 87 77.2 0.96 0 0.2 0.16 6 19.9 0.29 14 250.5 15.15 11 33.49 90 75.7 0.94 0 0.2 0.15 11 21.1 0.34 9 209.0 9.75 12 33.71 91 78.7 0.94 0 0.0 0.00 12 20.1 0.29 9 194.3 11.85 13 33.90 88 76.3 1.05 0 0.2 0.18 6 20.3 0.30 16 230.0 9.53 14 33.95 95 79.1 0.71 0 0.2 0.19 14 20.6 0.31 16 250.4 14.17 15 34.18 84 77.5 0.83 0 0.0 0.00 16 22.7 0.35 13 189.8 13.40 16 34.22 88 78.4 0.97 0 0.0 0.00 11 22.0 0.31 16 224.6 8.26 17 34.37 85 76.2 0.97 0 0.1 0.13 18 24.4 0.34 12 216.3 12.51 18 34.64 90 77.2 1.12 0 0.0 0.00 10 18.3 0.28 13 226.4 10.06 19 34.64 88 78.2 0.99 0 0.0 0.00 7 18.8 0.38 14 234.7 15.14 20 34.70 88 76.9 1.23 0 0.0 0.02 6 21.7 0.31 14 243.8 12.29 Ave 32.84 89 76.3 0.89 0 0.1 0.06 9 20.6 0.33 13 219.7 11.99 +/- 1.65 5 2.0 0.14 0 0.1 0.07 3 1.6 0.05 2 16.4 1.92 Min 28.47 79 71.2 0.70 0 0.0 0.00 5 18.3 0.28 9 189.8 8.26 Max 34.70 101 79.1 1.23 0 0.2 0.19 18 24.4 0.49 16 250.5 15.15 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 HE3 TRP 27 - HD22 ASN 28 4.18 20 0.72 1.03 +++++++++++++++++++* # peak 421 # SUP 2.59 Upper HA THR 46 - HN THR 77 4.05 14 0.34 0.48 + ++++ ++* ++ + + ++ # peak 462 # SUP 1.22 Upper HN LYS+ 99 - HN LYS+ 102 3.26 7 0.14 0.45 + + + + *+ + # peak 523 # SUP 0.69 Upper HN ILE 103 - HN LEU 104 4.17 14 0.37 0.49 ++++ *++ ++ + ++ ++ # peak 535 # SUP 6.67 Upper HN LYS+ 111 - HN LYS+ 112 3.84 18 0.44 0.55 +++*+++++++ ++ +++++ # peak 556 # SUP 5.44 Upper HN LYS+ 121 - QD1 LEU 123 3.91 14 0.32 0.47 ++ ++ + +++++*++ + # peak 612 # SUP 2.21 Upper HG3 GLN 116 - HN SER 117 3.90 18 0.44 0.60 +++++ ++++ ++*++++++ # peak 617 # SUP 5.04 HG2 GLN 116 - HN SER 117 # SUP 5.38 Upper HN LEU 115 - HB2 GLN 116 4.02 20 0.52 0.70 +++++*++++++++++++++ # peak 628 # SUP 5.24 Upper HN ILE 103 - HG13 ILE 103 3.71 11 0.36 0.67 +*+ + +++ +++ + # peak 635 # SUP 6.24 Upper QD1 ILE 56 - HN LYS+ 111 3.60 11 0.27 0.47 * ++++++ ++ + + # peak 674 # SUP 2.30 Upper QD1 ILE 56 - HN LYS+ 112 3.74 17 0.43 0.79 ++++++ ++++++ ++ +*+ # peak 681 # SUP 1.74 Upper QG1 VAL 107 - HN GLU- 114 4.49 6 0.21 0.62 + + * + + + # peak 694 # SUP 1.07 HD3 LYS+ 112 - HN GLU- 114 # SUP 1.56 Upper HB VAL 41 - HN LEU 98 3.80 7 0.14 0.44 ++ + *+ + + # peak 708 # SUP 5.32 HN LEU 98 - HG12 ILE 103 # SUP 1.95 Upper HN TRP 87 - QB ALA 88 4.22 8 0.29 0.33 ++* ++++ + # peak 773 # SUP 2.25 Upper QD2 LEU 73 - HN LYS+ 74 3.58 17 0.36 0.50 *++++++++ + +++++ ++ # peak 837 # SUP 5.59 Upper HG LEU 63 - HN ALA 64 4.37 10 0.24 0.60 +*+ + ++ + + + + # peak 896 # SUP 6.84 Upper HN LEU 63 - HG LEU 63 3.11 9 0.35 1.04 + ++ + +*+ + + # peak 906 # SUP 7.61 Upper HN ILE 56 - QG1 ILE 56 3.74 17 0.35 0.41 ++ + ++++++*+++ ++++ # peak 937 # SUP 4.75 Upper HN ARG+ 54 - HB2 ARG+ 54 3.10 17 0.32 0.41 *++++++++++++ ++++ # peak 944 # SUP 6.66 Upper HN CYSS 50 - HN CYSS 53 4.49 14 0.35 0.48 *+ +++++ +++++ ++ # peak 973 # SUP 0.75 Upper QG1 VAL 43 - HN ASP- 44 4.01 18 0.41 0.48 ++++++++++++++++* + # peak 1008 # SUP 4.17 Upper QD1 LEU 40 - HN VAL 42 4.27 13 0.34 0.58 +++++++ + *+ ++ + # peak 1021 # SUP 0.87 Upper HG LEU 40 - HN VAL 41 3.46 8 0.24 0.71 + ++ * + + + + # peak 1027 # SUP 3.77 Upper HB3 GLN 30 - HN GLN 32 4.18 7 0.15 0.41 +*++ + ++ # peak 1092 # SUP 2.51 HN GLN 32 - QB LYS+ 33 # SUP 3.99 Upper HN LYS+ 33 - HG2 LYS+ 33 3.49 8 0.21 0.51 + +++*+ ++ # peak 1099 # SUP 4.32 Upper HE1 TRP 27 - QG2 VAL 43 3.66 8 0.26 0.45 + *+ +++ + + # peak 1140 # SUP 0.86 HE1 TRP 27 - QD2 LEU 31 # SUP 1.70 Upper HN CYS 21 - QD2 LEU 73 4.19 20 0.50 0.69 ++++++++*+++++++++++ # peak 1169 # SUP 1.38 QD1 ILE 19 - HN CYS 21 # SUP 0.84 QG2 VAL 18 - HN CYS 21 # SUP 0.13 Upper HN GLN 17 - HN VAL 18 4.02 20 0.38 0.39 ++++++++++++++++*+++ # peak 1195 # SUP 5.66 Upper HN LYS+ 81 - QB ALA 84 3.93 9 0.31 0.47 * + ++ +++++ # peak 1233 # SUP 0.75 Upper QB ALA 64 - HN PHE 72 4.33 12 0.33 0.71 +++ + ++*+++ ++ # peak 1240 # SUP 2.48 Upper QD1 LEU 73 - HN LYS+ 74 4.32 20 0.53 0.78 +++++++++*++++++++++ # peak 1242 # SUP 5.39 Upper HA PHE 59 - HN PHE 60 2.91 20 0.62 0.69 ++++++++++++++++++*+ # peak 1282 # SUP 4.00 HA ILE 56 - HN PHE 60 # SUP 1.63 Upper HG3 LYS+ 33 - HN ALA 34 3.09 8 0.26 0.74 ++++ + *++ # peak 1294 # SUP 5.76 Upper HA ASP- 78 - HN LEU 80 3.80 19 0.53 0.67 +++++ ++++++++*+++++ # peak 1304 # SUP 2.90 HA THR 23 - HN LEU 80 # SUP 1.38 HN ALA 34 - HA VAL 41 # SUP 0.75 Upper HA VAL 18 - QG2 VAL 18 2.88 6 0.13 0.32 ++ + + + * # peak 72 # SUP 4.15 Upper HB ILE 19 - QD1 ILE 19 2.64 12 0.33 0.44 ++++ +*++ +++ + # peak 94 # SUP 3.91 Upper HA VAL 24 - QG1 VAL 24 2.81 8 0.15 0.38 + + + + + +* + # peak 137 # SUP 3.40 Upper HB2 GLU- 25 - HG3 GLU- 25 2.45 19 0.34 0.37 ++++++++++++++*++ ++ # peak 161 # SUP 3.88 Upper HA THR 26 - HB THR 26 2.40 20 0.58 0.64 ++++++++++*+++++++++ # peak 168 # SUP 3.11 Upper HA GLU- 29 - HB2 GLU- 29 2.59 17 0.39 0.43 +++++*+ ++ ++++++++ # peak 193 # SUP 5.06 Upper HA LEU 31 - QD1 LEU 31 3.20 12 0.40 0.68 ++ +++++ ++ + +* # peak 228 # SUP 4.82 Upper HA LYS+ 38 - HG3 LYS+ 38 3.17 12 0.25 0.37 +++++ +* + ++ ++ # peak 351 # SUP 6.36 Upper HA LYS+ 38 - QD LYS+ 38 3.52 6 0.16 0.35 * ++ + ++ # peak 352 # SUP 5.75 Upper HA LEU 63 - QD1 LEU 63 3.68 7 0.21 0.43 ++ + +* + + # peak 663 # SUP 5.65 Upper HA LYS+ 74 - HG3 LYS+ 74 2.91 19 0.50 0.66 +++++++++*+++++++++ # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.15 Upper HA LYS+ 74 - HD2 LYS+ 74 2.89 6 0.23 1.23 ++ +++ * # peak 856 # SUP 5.57 Upper HA LYS+ 74 - QE LYS+ 74 2.68 12 0.31 0.66 + +++++ ++++ +* # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.72 11 0.29 0.33 +++ * + ++++ + + # peak 865 # SUP 5.85 Upper HB2 LYS+ 74 - HD2 LYS+ 74 2.40 13 0.37 0.72 +++++++ ++++ +* # peak 877 # SUP 5.27 Upper HB2 LYS+ 74 - QE LYS+ 74 3.03 6 0.15 0.69 ++++ + * # peak 883 # SUP 4.62 Upper HB2 GLU- 100 - HG2 GLU- 100 2.58 20 0.46 0.48 ++++++*+++++++++++++ # peak 1201 # SUP 3.25 Upper HA LEU 104 - QD1 LEU 104 3.31 10 0.30 0.52 ++ + + +++ ++ * # peak 1270 # SUP 5.31 Upper HA LEU 115 - QD1 LEU 115 3.67 13 0.26 0.42 ++ +++ ++ ++ + +*+ # peak 1460 # SUP 6.25 HA GLU- 114 - QD1 LEU 115 # SUP 4.35 Upper HA LEU 115 - HG LEU 115 3.72 7 0.17 0.42 + ++ + + +* # peak 1467 # SUP 6.38 HA GLU- 114 - HG LEU 115 # SUP 3.77 Upper HB2 GLN 116 - HG2 GLN 116 2.44 7 0.32 0.58 + * + + ++ + # peak 1489 # SUP 5.47 Upper HA ILE 119 - QD1 ILE 119 3.12 8 0.32 0.63 ++++ + * ++ # peak 1502 # SUP 5.90 Upper HA LEU 123 - HG LEU 123 3.34 15 0.29 0.42 ++ + ++ + ++*+++++ + # peak 1579 # SUP 5.42 Upper HB3 LEU 123 - QD1 LEU 123 2.59 18 0.45 0.56 ++++ +* ++++++++++++ # peak 1602 # SUP 5.83 Upper HZ PHE 45 - QG2 VAL 75 3.19 6 0.25 0.43 + + +++ * # peak 2240 # SUP 0.75 HZ3 TRP 27 - QG2 VAL 75 # SUP 0.99 Upper HB3 MET 92 - HB3 PRO 93 3.23 16 0.35 0.55 +++ *++++++++++ + + # peak 2257 # SUP 1.81 Upper HN VAL 18 - QG2 VAL 18 2.87 7 0.21 0.50 + *+++ + + # peak 2322 # SUP 5.30 Upper HB3 TRP 27 - HN ASN 28 3.56 20 0.54 0.69 ++++++++++++++*+++++ # peak 2431 # SUP 5.76 Upper HB3 ASN 28 - HD21 ASN 28 3.31 20 0.58 0.62 ++++++++++++++++++*+ # peak 2436 # SUP 3.23 Upper HB2 ASN 28 - HD21 ASN 28 3.49 20 0.59 0.62 ++++++++*+++++++++++ # peak 2440 # SUP 3.43 Upper HA GLU- 29 - HN GLN 30 3.00 20 0.57 0.60 ++++++++++*+++++++++ # peak 2441 # SUP 5.77 Upper QG2 ILE 56 - QD1 ILE 56 2.62 7 0.21 0.56 + + ++ + * + # peak 2492 # SUP 4.53 Upper HA LEU 40 - QD1 LEU 40 3.56 11 0.29 0.41 + *+ ++ + ++ + ++ # peak 2544 # SUP 4.40 QD1 LEU 40 - HA LYS+ 99 # SUP 0.87 Upper HG LEU 40 - QG2 VAL 70 3.27 8 0.16 0.47 + ++ + + + + * # peak 2556 # SUP 3.99 Upper QD2 LEU 40 - QG2 VAL 70 3.05 7 0.19 0.42 + *+ + + + + # peak 2558 # SUP 4.47 Upper QG1 VAL 41 - HN LEU 98 3.56 8 0.24 0.48 + + + * ++ + + # peak 2577 # SUP 2.73 Upper HB2 TRP 49 - HD1 TRP 49 3.31 20 0.61 0.61 +++*++++++++++++++++ # peak 2622 # SUP 3.73 Upper QB ALA 47 - QB CYSS 50 3.39 17 0.39 0.53 +++++ +++++ +* +++++ # peak 2627 # SUP 4.21 Upper HB3 CYSS 53 - HN ARG+ 54 3.91 12 0.29 0.47 *++ +++ + ++ +++ # peak 2654 # SUP 5.27 Upper QD1 ILE 56 - HN PHE 59 3.28 19 0.57 0.81 ++*++++++++++++++++ # peak 2693 # SUP 1.78 Upper HN ILE 56 - QD1 ILE 56 3.33 16 0.39 0.99 ++++++ ++++ + +++ *+ # peak 2695 # SUP 4.50 QD1 ILE 56 - QE PHE 60 # SUP 0.99 Upper HN ALA 57 - QB ALA 57 2.72 15 0.31 0.36 +++++++ +++++*+ + # peak 2703 # SUP 4.46 Upper HN ASP- 62 - HB2 LEU 63 3.99 9 0.29 0.53 + + +++ + + * + # peak 2771 # SUP 4.55 Upper HB3 LEU 63 - HZ PHE 72 3.76 8 0.22 0.72 ++ + +*+ + + # peak 2773 # SUP 3.31 Upper QG2 VAL 18 - QB ALA 64 2.78 12 0.43 0.92 + + + ++ ++++++ * # peak 2786 # SUP 2.29 QB ALA 64 - QD2 LEU 73 # SUP 3.23 Upper QB ALA 61 - QB ALA 64 3.65 9 0.25 0.41 ++ +++ + +*+ # peak 2787 # SUP 0.99 QB ALA 64 - HB3 LEU 67 # SUP 1.27 QB ALA 64 - QG LYS+ 66 # SUP 1.19 HG12 ILE 19 - QB ALA 64 # SUP 0.81 QB ALA 64 - HG LEU 67 # SUP 0.72 QB ALA 64 - HG LEU 73 # SUP 1.41 Upper QG1 VAL 70 - HZ PHE 72 3.61 16 0.39 0.58 ++++++++ *++ +++ ++ # peak 2864 # SUP 2.59 QG1 VAL 70 - QD PHE 72 # SUP 3.08 Upper HB2 PHE 72 - QD2 LEU 73 3.49 20 0.61 0.74 +++++++++++++++*++++ # peak 2878 # SUP 5.58 Upper HB3 LYS+ 74 - HN VAL 75 3.50 18 0.44 0.68 +++++++*++ ++++++++ # peak 2899 # SUP 4.27 Upper HA GLU- 79 - HN LEU 80 3.11 18 0.45 0.53 +++++ +*+++++++++++ # peak 2914 # SUP 5.48 Upper HB3 PHE 95 - QG2 VAL 107 3.73 20 0.54 0.71 ++++++++++++*+++++++ # peak 3039 # SUP 1.74 Upper QD1 LEU 63 - HB3 PHE 95 3.51 16 0.40 0.60 ++ ++++ ++ +++++*++ # peak 3040 # SUP 0.98 Upper HB2 MET 96 - HN PHE 97 3.75 6 0.27 0.42 ++ + ++ * # peak 3049 # SUP 6.07 Upper HA LYS+ 102 - HB ILE 103 3.89 19 0.42 0.62 ++++++*+++++++++++ + # peak 3132 # SUP 4.73 Upper QB LYS+ 106 - QG2 VAL 107 3.42 8 0.32 0.50 ++* + + + ++ # peak 3164 # SUP 4.39 HG13 ILE 103 - QB LYS+ 106 # SUP 0.02 QG2 THR 94 - QB LYS+ 106 # SUP 0.02 Upper QG2 VAL 107 - QD1 LEU 115 3.45 20 0.66 0.97 ++++++++++++++++*+++ # peak 3182 # SUP 1.08 Upper HN VAL 108 - HB VAL 108 3.03 8 0.27 0.74 *+ + + ++ ++ # peak 3196 # SUP 3.76 Upper HA LYS+ 106 - QG2 VAL 108 3.82 19 0.53 0.78 ++*++ ++++++++++++++ # peak 3202 # SUP 1.42 Upper QG2 VAL 107 - HB3 LYS+ 111 2.97 9 0.32 0.77 + + + + + ++ * + # peak 3204 # SUP 0.02 HB3 LYS+ 111 - HB3 LYS+ 112 # SUP 3.70 Upper QD PHE 55 - HA LYS+ 112 3.51 19 0.58 0.84 ++++++ +++++++++++*+ # peak 3213 # SUP 1.71 Upper QG1 VAL 107 - QG GLU- 114 3.05 6 0.21 0.70 + + * + ++ # peak 3239 # SUP 1.42 Upper HN LEU 115 - HB3 LEU 115 3.07 7 0.29 0.37 + + ++* ++ # peak 3247 # SUP 7.46 Upper HN LEU 115 - HG LEU 115 3.63 7 0.19 0.61 + ++ + * ++ # peak 3254 # SUP 7.54 Upper QD PHE 59 - QD1 LEU 115 3.29 6 0.17 0.59 + ++ + *+ # peak 3257 # SUP 2.94 Upper QG1 VAL 107 - HA THR 118 3.29 20 0.61 0.92 +++++++++++++++++*++ # peak 3286 # SUP 1.50 HA THR 118 - HG13 ILE 119 # SUP 4.65 Upper HA THR 118 - HB THR 118 2.69 18 0.31 0.32 + ++++++++++++ *++++ # peak 3295 # SUP 3.34 HB THR 118 - HA ILE 119 # SUP 4.98 Upper HN ILE 119 - QD1 ILE 119 3.48 16 0.32 0.40 ++++++ ++++++ *+ ++ # peak 3327 # SUP 6.95 Upper QD2 LEU 115 - HG3 GLN 116 3.64 6 0.33 0.94 + ++ * ++ # peak 3383 # SUP 6.80 Upper HD1 TRP 27 - HA ASN 28 3.91 18 0.46 0.64 +++++++*++++++++ ++ # peak 62 # SUP 3.23 HA THR 26 - HD1 TRP 27 # SUP 2.67 Upper QB ALA 47 - HZ2 TRP 49 3.87 17 0.34 0.44 +++++++*+++ ++++++ # peak 119 # SUP 2.13 Upper QD PHE 60 - QB ALA 64 3.43 9 0.24 0.49 +++ * + + + + + # peak 139 # SUP 0.86 Upper QD PHE 97 - QG1 VAL 107 3.50 18 0.37 0.55 +++++++++*++++++ ++ # peak 144 # SUP 0.99 Upper QD PHE 59 - HA ILE 119 4.04 20 0.49 0.83 ++++++++++++++*+++++ # peak 150 # SUP 1.50 QD PHE 59 - HA THR 118 # SUP 0.87 Upper QE PHE 59 - QD1 LEU 115 4.03 6 0.23 0.59 + ++ * ++ # peak 166 # SUP 2.96 QE PHE 59 - QB ALA 64 # SUP 0.60 Angle PSI ALA 20 109.00 143.00 13 5.67 8.60 +++ +++* +++++ + Angle PHI GLU- 29 284.00 304.00 18 6.10 8.26 +++++++ ++* ++++++++ Angle PSI THR 39 117.00 143.00 20 8.90 11.87 +++++++++++++++++++* Angle PHI LEU 40 256.00 292.00 20 9.19 12.29 +++++++++++++++++++* Angle PSI CYSS 53 308.00 328.00 6 3.52 6.77 + +* ++ + Angle PHI ARG+ 54 282.00 302.00 17 6.77 11.44 +++++++ ++ +++++++ * Angle PSI LEU 71 116.00 136.00 7 4.64 8.82 ++ + * ++ + Angle PSI PHE 95 122.00 144.00 9 5.14 9.07 + *+ +++ + ++ Angle PHI LYS+ 102 232.00 258.00 7 2.59 7.20 + + + + *+ + Angle PSI ASP- 105 136.00 156.00 13 5.59 8.20 + ++++ + ++ *++++ Angle PSI LYS+ 106 129.00 157.00 9 4.89 7.16 +++ + + + * + + Angle PSI VAL 107 121.00 145.00 19 10.43 15.15 +++++++++*++++++ +++ Angle PSI LYS+ 111 112.00 174.00 13 6.40 12.94 +++ + + +++ ++++* Angle PHI ASP- 113 288.00 308.00 7 3.68 13.43 + +* + + ++ Angle PSI ASP- 113 312.00 332.00 11 4.66 12.03 ++ *++ ++ +++ + 108 violated distance constraints. 15 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.51 +/- 0.07 A (0.39..0.71 A) Average heavy atom RMSD to mean : 0.95 +/- 0.08 A (0.79..1.18 A)