Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 38.79 85 71.9 1.34 15 21.4 0.48 22 411.2 40.06 2 38.80 81 69.8 1.49 7 19.6 0.33 22 391.4 41.33 3 39.28 81 71.8 1.47 12 21.3 0.31 24 405.5 40.36 4 39.40 84 70.7 1.39 15 22.2 0.42 27 415.2 41.28 5 39.77 85 73.7 1.47 10 20.5 0.34 25 393.2 40.17 6 40.07 85 73.6 1.49 10 19.9 0.31 25 398.9 34.41 7 40.53 90 75.4 1.33 11 20.8 0.32 29 427.7 35.19 8 40.98 93 73.4 1.63 9 20.1 0.31 25 420.0 40.72 9 41.25 85 73.0 1.65 5 19.2 0.35 29 454.9 41.20 10 41.32 88 74.2 1.29 15 22.6 0.36 25 427.0 37.13 11 41.49 85 72.5 1.62 12 21.3 0.38 29 421.0 42.30 12 41.56 85 75.2 1.67 11 21.5 0.39 24 399.6 38.30 13 41.76 85 75.6 1.50 10 20.0 0.31 23 390.5 39.72 14 41.80 99 73.2 1.38 17 23.2 0.35 28 423.4 39.97 15 41.85 86 73.8 1.46 16 22.9 0.56 28 410.8 39.62 16 41.99 86 75.5 1.37 10 21.7 0.42 22 432.5 38.74 17 42.27 88 76.0 1.73 10 21.0 0.33 25 395.2 36.07 18 42.27 97 79.0 1.37 19 22.6 0.33 27 422.9 36.80 19 42.29 91 78.4 1.33 19 24.9 0.35 23 392.5 39.90 20 42.29 91 77.2 1.63 13 20.5 0.34 22 387.7 37.62 Ave 40.99 88 74.2 1.48 12 21.4 0.36 25 411.0 39.04 +/- 1.18 5 2.3 0.13 4 1.4 0.06 2 17.3 2.14 Min 38.79 81 69.8 1.29 5 19.2 0.31 22 387.7 34.41 Max 42.29 99 79.0 1.73 19 24.9 0.56 29 454.9 42.30 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 HA GLU- 25 - HN THR 26 3.00 20 0.63 0.64 +++++++++++++*++++++ # peak 323 # SUP 4.84 Upper HA PRO 68 - HN VAL 70 4.22 12 0.49 0.89 + *++ ++++ ++ + + # peak 430 # SUP 1.07 Upper HN VAL 83 - HN SER 85 4.10 9 0.27 0.46 + +*+ + + ++ + # peak 483 # SUP 2.60 Upper HN GLN 90 - HA ALA 91 3.77 20 0.45 0.53 ++++++++++*+++++++++ # peak 496 # SUP 3.27 Upper HN GLY 101 - HN LYS+ 102 3.53 8 0.21 0.51 + + * ++ +++ # peak 531 # SUP 2.76 Upper HN LYS+ 121 - QD1 LEU 123 4.12 9 0.23 0.41 +* + + ++ ++ + # peak 612 # SUP 2.15 Upper HB3 GLN 90 - HN ALA 91 3.81 7 0.20 0.47 + + *++ ++ # peak 744 # SUP 4.97 Upper QB ALA 47 - HN THR 77 4.27 10 0.32 0.55 ++++*++ +++ # peak 827 # SUP 0.99 Upper HA VAL 70 - HN PHE 72 4.77 20 0.75 0.81 ++++++++*+++++++++++ # peak 851 # SUP 2.50 Upper HA LEU 67 - HN ASN 69 4.63 7 0.25 0.61 + +++ + * + # peak 864 # SUP 2.31 Upper HD3 PRO 68 - HN ASN 69 4.65 8 0.16 0.43 + + + + + + +* # peak 866 # SUP 4.42 Upper HN LEU 67 - HD2 PRO 68 4.55 6 0.29 0.44 +++ * + + # peak 872 # SUP 3.71 Upper HN LEU 67 - HD3 PRO 68 4.40 18 0.35 0.44 +++++*+ ++++ +++++++ # peak 873 # SUP 4.34 Upper HB2 LEU 63 - HN LYS+ 65 4.05 20 0.60 0.72 ++++++++++++++++*+++ # peak 890 # SUP 1.89 Upper HB3 PRO 58 - HN PHE 59 3.80 9 0.24 0.54 ++ + * ++++ + # peak 925 # SUP 6.08 Upper QD1 LEU 40 - HN VAL 42 4.49 6 0.15 0.39 + * ++ + + # peak 1021 # SUP 0.88 Upper QB ALA 34 - HN LEU 40 3.72 11 0.30 0.44 + + ++ + *++++ + # peak 1038 # SUP 1.50 Upper HN GLN 30 - HG LEU 31 4.20 8 0.29 0.48 ++ +++ ++ * # peak 1080 # SUP 5.22 Upper HB3 GLN 30 - HN GLN 32 4.40 19 0.39 0.60 ++++++*++ ++++++++++ # peak 1092 # SUP 2.34 Upper HB2 GLU- 25 - HN ASN 28 4.60 20 0.63 0.75 ++++++++*+++++++++++ # peak 1127 # SUP 1.31 Upper HN CYS 21 - QD2 LEU 73 4.41 20 0.63 0.91 +++++++*++++++++++++ # peak 1169 # SUP 0.99 Upper HN ILE 119 - HN HIS 122 4.08 20 0.43 0.48 +++++++*++++++++++++ # peak 1173 # SUP 1.67 Upper HB3 LEU 115 - HE21 GLN 116 4.58 12 0.43 0.99 + +++++ ++++*+ # peak 1219 # SUP 0.02 QG LYS+ 66 - HE21 GLN 116 # SUP 0.02 HG LEU 67 - HE21 GLN 116 # SUP 0.02 HB3 LEU 67 - HE21 GLN 116 # SUP 0.02 Upper HN ASP- 78 - HB3 LEU 80 4.26 20 0.63 0.75 +*++++++++++++++++++ # peak 1243 # SUP 0.53 Upper HA PHE 59 - HN PHE 60 3.06 20 0.50 0.57 +++++++*++++++++++++ # peak 1282 # SUP 3.92 Upper HN THR 118 - HG12 ILE 119 3.55 12 0.31 0.38 + + + + +*++++++ # peak 1286 # SUP 3.98 HB2 ASP- 44 - HN PHE 60 # SUP 0.51 Upper HG3 LYS+ 33 - HN ALA 34 3.25 8 0.23 0.61 +* ++ +++ + # peak 1294 # SUP 5.06 Upper HA GLU- 25 - HG3 GLU- 25 3.13 6 0.28 0.42 ++ + + * + # peak 144 # SUP 3.69 Upper HA THR 26 - HB THR 26 2.40 20 0.50 0.56 +++++++++++++++++++* # peak 166 # SUP 2.81 Upper HA LEU 31 - QD1 LEU 31 3.29 7 0.22 0.45 * +++ ++ + # peak 228 # SUP 4.72 Upper HA ARG+ 54 - HG2 ARG+ 54 2.98 16 0.42 0.65 + +++ +++ ++++++*++ # peak 540 # SUP 4.44 Upper HB2 LEU 63 - QD1 LEU 63 2.62 8 0.20 0.49 ++ ++ + ++* # peak 664 # SUP 6.08 Upper HA LEU 63 - QD2 LEU 63 2.71 13 0.30 0.75 +++++ ++++ + ++* # peak 669 # SUP 5.51 Upper HA LEU 73 - QD2 LEU 73 2.87 12 0.31 0.55 ++ + ++ + ++*++ + # peak 831 # SUP 5.39 Upper HA LYS+ 74 - HG3 LYS+ 74 2.98 20 0.58 0.77 +++++++++++*++++++++ # peak 855 # SUP 5.27 Upper HA LYS+ 99 - HG3 LYS+ 99 3.19 16 0.38 0.55 +++++ ++++ ++++++* # peak 1160 # SUP 6.44 Upper HA LYS+ 99 - QD LYS+ 99 3.19 8 0.40 0.80 + ++*+ ++ + # peak 1161 # SUP 5.82 Upper HA LYS+ 99 - QE LYS+ 99 3.49 11 0.31 0.59 ++ + +++ +++*+ # peak 1188 # SUP 5.88 Upper HB3 LYS+ 99 - QE LYS+ 99 2.50 6 0.14 0.55 + +* ++ + # peak 1189 # SUP 4.90 Upper HB2 GLU- 100 - HG2 GLU- 100 2.65 18 0.38 0.41 + ++*++++++ ++++++++ # peak 1201 # SUP 3.25 Upper HA ILE 103 - QD1 ILE 103 2.91 16 0.35 0.53 ++ ++ +++++++++ ++* # peak 1253 # SUP 5.44 Upper HA LEU 104 - HG LEU 104 3.30 10 0.21 0.48 *++ + ++ ++++ # peak 1269 # SUP 5.70 Upper HG2 LYS+ 111 - HD2 LYS+ 111 2.59 10 0.23 0.32 ++ ++ ++ + ++* # peak 1400 # SUP 5.98 Upper HA ILE 119 - HG13 ILE 119 3.22 20 0.36 0.40 ++++++++++*+++++++++ # peak 1501 # SUP 6.31 Upper HA LEU 123 - QD1 LEU 123 2.78 9 0.26 0.60 + +++ + *+++ # peak 1580 # SUP 5.98 Upper HA LEU 123 - QD2 LEU 123 2.78 6 0.19 0.37 + + * +++ # peak 1581 # SUP 4.76 Upper HB2 LEU 123 - QD1 LEU 123 2.72 6 0.25 0.48 + + ++ * + # peak 1601 # SUP 5.89 Upper HB3 LEU 123 - QD1 LEU 123 2.66 9 0.19 0.44 ++ + + +* ++ + # peak 1602 # SUP 5.55 Upper QD PHE 45 - HB VAL 75 3.64 20 0.43 0.59 ++++++++++++++*+++++ # peak 2232 # SUP 1.27 Upper QG2 VAL 18 - HG2 LYS+ 65 2.81 12 0.35 0.84 +++ + ++ *+ + ++ + # peak 2314 # SUP 0.24 HB3 LEU 40 - QG1 VAL 41 # SUP 3.71 QG2 VAL 18 - HB2 LYS+ 74 # SUP 0.02 Upper HA SER 82 - QB ALA 84 3.48 20 0.63 0.77 ++++++*+++++++++++++ # peak 2407 # SUP 1.10 Upper HB3 TRP 27 - HN ASN 28 3.66 20 0.42 0.51 +++++++++++*++++++++ # peak 2431 # SUP 5.40 Upper HA GLU- 29 - HN GLN 30 3.08 20 0.48 0.54 +++++++++++++*++++++ # peak 2441 # SUP 5.33 Upper HG3 GLN 30 - HE21 GLN 30 3.66 10 0.24 0.50 + +++ ++ + + *+ # peak 2452 # SUP 3.59 Upper HB3 LEU 31 - HN GLN 32 3.57 9 0.29 0.39 + + ++ + + + * + # peak 2464 # SUP 5.96 HB3 LEU 31 - HN ALA 34 # SUP 0.91 Upper HE22 GLN 30 - QD2 LEU 31 3.70 7 0.24 0.52 + + + + *+ + # peak 2477 # SUP 2.92 Upper QG2 ILE 56 - QD1 ILE 56 2.69 13 0.36 0.58 +++ + ++ *+++ ++ + # peak 2492 # SUP 3.92 Upper QG2 ILE 56 - HA ALA 110 3.25 9 0.27 0.57 + +++ *++++ # peak 2494 # SUP 0.75 HA PHE 55 - QG2 ILE 56 # SUP 3.65 Upper QG2 ILE 56 - HN ALA 57 3.35 14 0.40 0.92 +++++ + ++ ++ *+++ # peak 2496 # SUP 4.66 Upper HN ILE 56 - QG2 ILE 56 2.86 14 0.42 0.69 ++* + +++++++ ++ + # peak 2497 # SUP 5.76 Upper HB2 TRP 49 - HD1 TRP 49 3.39 20 0.52 0.53 ++++++++*+++++++++++ # peak 2622 # SUP 3.84 Upper HD2 PRO 52 - HN ARG+ 54 3.57 18 0.38 0.67 + +++++++*++++++ +++ # peak 2644 # SUP 1.79 HD2 PRO 52 - HN PHE 55 # SUP 0.24 Upper HA ARG+ 54 - HG3 ARG+ 54 3.55 13 0.27 0.43 + +++ +++ ++++ *+ # peak 2663 # SUP 4.44 Upper HN ARG+ 54 - HG2 ARG+ 54 3.41 13 0.26 0.44 + ++++++* +++ ++ # peak 2673 # SUP 6.49 Upper HB3 ARG+ 54 - QB ALA 57 2.99 15 0.40 1.05 +++++* ++++ +++ + + # peak 2674 # SUP 0.75 Upper QE PHE 59 - HA LEU 115 3.71 15 0.35 0.56 +++ +++ + *++ +++++ # peak 2677 # SUP 1.50 Upper QD1 ILE 56 - HN ALA 57 3.71 20 0.58 1.23 +++++++++*++++++++++ # peak 2694 # SUP 3.41 Upper QB PHE 55 - QG1 ILE 56 3.96 8 0.24 0.54 *+ +++ + ++ # peak 2698 # SUP 3.65 Upper HA PHE 60 - QD1 LEU 63 3.14 6 0.19 0.49 + * ++ + + # peak 2736 # SUP 2.38 HA PHE 60 - QD2 LEU 63 # SUP 1.83 HA PHE 60 - QD2 LEU 115 # SUP 0.48 Upper HB2 LEU 63 - QE PHE 72 3.91 11 0.32 0.53 + ++ ++++ ++ * + # peak 2769 # SUP 2.51 Upper HN ASP- 62 - HB2 LEU 63 4.10 9 0.28 0.43 + +++ ++ *+ + # peak 2771 # SUP 4.55 Upper QD1 LEU 67 - HG2 PRO 68 3.09 11 0.35 0.59 + ++ *++ +++ + + # peak 2815 # SUP 1.57 Upper HG LEU 40 - QG2 VAL 70 3.16 14 0.35 0.62 + ++ + ++ ++*+++++ # peak 2860 # SUP 3.35 Upper QG1 VAL 70 - QD PHE 72 3.71 20 0.47 0.60 +++++++++++++++++*++ # peak 2864 # SUP 1.14 QG1 VAL 70 - HZ PHE 72 # SUP 0.89 Upper HB2 PHE 72 - QD2 LEU 73 3.58 19 0.48 0.57 +++++++ +++*++++++++ # peak 2878 # SUP 4.96 Upper HB2 GLU- 79 - HN LEU 80 3.31 14 0.33 0.39 +++ ++ +*+++ ++ ++ # peak 2910 # SUP 4.72 Upper HE3 TRP 27 - QD2 LEU 80 3.46 6 0.21 0.35 + + * + ++ # peak 2917 # SUP 4.13 Upper HB2 ASP- 86 - HE3 TRP 87 3.34 20 0.44 0.53 +++++*++++++++++++++ # peak 2946 # SUP 3.30 Upper HA ILE 89 - QD1 ILE 89 3.09 7 0.23 0.55 *++ ++ + + # peak 2957 # SUP 5.98 Upper HD1 TRP 87 - QG2 ILE 89 3.49 15 0.33 0.48 + +++ +++++++*+ + + # peak 2965 # SUP 0.75 Upper HN PHE 45 - HB THR 94 4.10 18 0.57 0.77 +++++ ++++++*+++ +++ # peak 3027 # SUP 3.30 Upper HB3 PHE 95 - QG2 VAL 107 3.82 12 0.35 0.59 + ++ ++++ ++++* # peak 3039 # SUP 0.99 Upper QD1 ILE 89 - HB2 MET 96 3.81 19 0.53 0.73 +++++++++++++++ *+++ # peak 3054 # SUP 1.50 Upper QG2 THR 94 - HG2 MET 96 3.73 19 0.44 0.57 ++++++++*+++ +++++++ # peak 3058 # SUP 1.32 Upper HA LEU 98 - HN ASP- 105 3.83 7 0.29 0.62 + * + + ++ + # peak 3077 # SUP 3.56 Upper HN VAL 41 - QB LEU 98 3.89 11 0.33 0.54 ++ + ++ + *++++ # peak 3083 # SUP 2.00 Upper HA GLU- 100 - HN GLY 101 3.21 7 0.21 0.43 + ++ + *+ + # peak 3098 # SUP 3.59 Upper HN LEU 104 - QD1 LEU 104 3.82 6 0.27 0.42 + ++ + *+ # peak 3140 # SUP 6.83 Upper HN GLU- 114 - QG GLU- 114 3.38 18 0.43 0.61 ++++++ ++++++ +++++* # peak 3237 # SUP 3.67 Upper QE PHE 95 - HB2 LEU 115 3.57 8 0.21 0.54 +++ + +++ * # peak 3249 # SUP 1.50 Upper QD1 LEU 63 - HB2 GLN 116 3.84 12 0.34 0.72 *++ ++ + ++ + +++ # peak 3265 # SUP 3.03 QD2 LEU 63 - HB2 GLN 116 # SUP 1.91 QD2 LEU 115 - HB2 GLN 116 # SUP 4.47 Upper HE21 GLN 116 - HA SER 117 3.63 13 0.36 0.58 + ++++++ ++++*+ # peak 3274 # SUP 1.96 Upper QD PHE 59 - HG13 ILE 119 3.59 10 0.33 0.53 + + ++ + + ++* + # peak 3317 # SUP 2.00 Upper QD PHE 59 - HG12 ILE 119 3.40 20 0.57 0.76 ++++++++++++++*+++++ # peak 3319 # SUP 1.95 Upper QD1 ILE 119 - HN HIS 122 3.43 20 0.65 0.71 ++++++++*+++++++++++ # peak 3326 # SUP 1.67 Upper HA THR 118 - HB3 LYS+ 121 3.57 7 0.27 0.35 + +++ + * + # peak 3333 # SUP 2.40 HA ILE 119 - HB3 LYS+ 121 # SUP 2.85 Upper QG2 ILE 119 - HB2 HIS 122 3.44 17 0.38 0.50 +++++++++ +++*+++ + # peak 3340 # SUP 0.75 Upper QD1 LEU 63 - HG3 GLN 116 3.74 10 0.34 0.72 *+ ++ + +++++ # peak 3383 # SUP 2.57 QD2 LEU 115 - HG3 GLN 116 # SUP 4.70 Upper QD PHE 45 - HB THR 94 4.28 10 0.23 0.44 *++++ + + +++ # peak 99 # SUP 2.96 Upper QD PHE 97 - HA ILE 119 3.96 20 0.57 0.78 ++++++++++++*+++++++ # peak 141 # SUP 0.75 QD PHE 97 - HA THR 118 # SUP 0.43 Upper QD PHE 59 - HN LEU 115 4.49 19 0.51 0.72 ++++++++ *++++++++++ # peak 148 # SUP 2.12 Upper HB2 PRO 58 - QD PHE 59 4.15 6 0.26 0.57 + + + + + * # peak 153 # SUP 2.70 QD PHE 59 - HB2 GLN 116 # SUP 0.97 Upper QE PHE 59 - QG2 THR 118 4.18 15 0.47 0.79 ++ +++ * +++++++++ # peak 167 # SUP 1.05 Upper QD PHE 72 - HB VAL 75 4.43 20 1.48 1.73 ++++++++++++++++*+++ # peak 186 # SUP 1.88 Upper QE PHE 72 - HB VAL 75 3.60 15 0.40 0.62 ++++ ++ +*++ +++ ++ # peak 194 # SUP 0.75 QE PHE 72 - QD1 ILE 119 # SUP 0.02 Upper HA ALA 64 - HZ PHE 72 4.45 8 0.27 0.47 + ++ * +++ + # peak 200 # SUP 2.94 Upper HA TRP 87 - HD1 TRP 87 4.40 20 0.41 0.46 ++++++++++++++++++*+ # peak 222 # SUP 3.35 Upper HB2 ASP- 86 - HD1 TRP 87 3.75 14 0.32 0.44 +++ +*+ ++ +++ +++ # peak 225 # SUP 2.88 Angle PSI ILE 19 114.00 146.00 11 5.03 10.26 ++ + +++ + +++* Angle PSI ALA 20 109.00 143.00 16 5.35 6.85 ++ +++++*++ ++++++ Angle PSI THR 39 117.00 143.00 6 4.47 6.01 + + ++ + * Angle PSI SER 48 322.00 342.00 18 6.02 7.16 +++*++++++++++++++ Angle PSI CYS 53 308.00 328.00 19 8.67 11.15 +++++++++++*+++ ++++ Angle PHI ARG+ 54 282.00 302.00 18 7.97 12.05 +++++*+++ +++++ ++++ Angle PHI PHE 59 280.00 300.00 8 4.25 11.46 +++ ++ + * + Angle PSI LEU 63 306.00 326.00 12 5.86 9.99 ++ +++ ++*+ + ++ Angle PHI ALA 64 286.00 306.00 6 2.46 9.63 ++* + ++ Angle PHI LYS+ 65 281.00 301.00 8 4.45 10.35 ++++ + + * + Angle PSI VAL 70 114.00 134.00 7 3.10 10.83 + + + * + ++ Angle PHI LEU 71 230.00 270.00 17 8.81 15.52 +++++++ ++*+ ++++++ Angle PSI LEU 71 116.00 136.00 20 11.98 15.87 +++++++++++++++*++++ Angle PSI PHE 72 123.00 143.00 12 6.53 13.14 ++ + +* +++++ + + Angle PSI LEU 73 132.00 166.00 19 7.77 13.24 +++++++++++ +*++++++ Angle PHI LYS+ 74 213.00 255.00 20 15.82 20.12 +++++++++++++++*++++ Angle PSI LYS+ 74 116.00 140.00 20 10.29 13.17 +++++++++++*++++++++ Angle PSI VAL 75 118.00 138.00 13 6.26 11.21 + ++ + *++ ++++ ++ Angle PHI ASP- 76 248.00 290.00 8 5.07 9.59 + * + +++ + + Angle PSI THR 77 321.00 349.00 8 4.05 7.70 + * ++ ++++ Angle PHI ASP- 78 280.00 304.00 9 4.18 8.37 *+ + +++ + ++ Angle PHI LYS+ 81 292.00 312.00 10 5.29 12.37 + +++ +++* + + Angle PSI VAL 83 303.00 323.00 8 4.49 6.08 *+ ++ + + + + Angle PSI ASP- 86 324.00 344.00 16 6.19 8.07 +++++ ++++++++ +*+ Angle PHI TRP 87 253.00 289.00 13 5.20 6.89 +++++ + *++ + +++ Angle PSI ALA 91 120.00 154.00 20 37.48 41.28 +++*++++++++++++++++ Angle PHI MET 92 226.00 270.00 20 38.94 42.30 ++++++++++*+++++++++ Angle PSI MET 92 103.00 165.00 17 18.91 27.31 +++++ +++++++++ *++ Angle PSI PRO 93 128.00 154.00 15 7.45 14.60 +++++++++++ + *+ + Angle PSI PHE 95 122.00 144.00 20 11.01 13.40 +++++++*++++++++++++ Angle PSI LEU 115 307.00 327.00 6 3.35 9.39 * + + + ++ Angle PHI THR 118 282.00 302.00 12 4.63 7.27 + + + + +++++*+ + Angle PSI ILE 119 310.00 330.00 7 4.02 6.46 + * + ++ + + 108 violated distance constraints. 33 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.58 +/- 0.12 A (0.44..0.88 A) Average heavy atom RMSD to mean : 0.98 +/- 0.12 A (0.78..1.28 A)