Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 18.26 57 18.6 0.77 4 14.6 0.35 29 435.3 28.85 2 19.48 67 21.4 1.33 7 18.1 0.38 24 371.9 30.53 3 20.74 56 18.0 1.17 4 13.8 0.28 33 506.6 34.09 4 21.55 66 21.1 0.83 16 19.3 0.41 34 463.0 31.94 5 21.63 72 21.6 0.87 9 21.1 0.42 26 434.3 34.40 6 22.11 66 20.0 1.11 11 20.1 0.39 22 439.8 34.70 7 23.22 64 20.3 0.96 8 17.9 0.28 27 512.9 39.04 8 23.75 86 26.3 1.38 13 20.6 0.35 35 475.8 29.45 9 24.14 60 21.0 0.88 16 22.4 0.31 31 514.2 27.80 10 24.83 71 24.1 1.35 11 19.5 0.33 30 491.7 28.49 11 24.93 69 21.2 1.17 14 18.8 0.45 31 500.8 35.97 12 27.02 73 24.9 1.13 8 19.6 0.30 29 502.5 34.44 13 27.60 76 27.2 1.32 13 22.9 0.39 32 483.4 34.20 14 27.79 79 25.4 1.18 19 21.4 0.58 32 510.6 37.70 15 28.11 72 25.0 1.10 9 18.1 0.29 27 491.3 38.66 16 28.25 72 25.5 1.15 14 20.6 0.38 26 468.5 34.25 17 28.64 72 24.2 1.36 16 20.5 0.38 26 458.2 38.41 18 28.82 62 21.2 0.84 25 27.0 0.57 46 598.4 40.13 19 28.85 69 24.4 1.33 18 21.8 0.64 34 522.0 35.96 20 31.38 82 28.0 1.06 16 18.9 0.37 29 508.3 44.17 Ave 25.06 70 23.0 1.11 13 19.8 0.39 30 484.5 34.66 +/- 3.56 8 2.8 0.19 5 2.8 0.10 5 44.5 4.20 Min 18.26 56 18.0 0.77 4 13.8 0.28 22 371.9 27.80 Max 31.38 86 28.0 1.38 25 27.0 0.64 46 598.4 44.17 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 SER 69 - QD1 LEU 74 5.50 7 0.13 0.91 + + ++++ * # peak 4 # SUP 1.66 Upper QG2 VAL 99 - QD1 ILE 101 4.51 9 0.12 0.58 + ++ +*+ +++ # peak 78 # SUP 2.19 QD1 LEU 23 - QG2 VAL 99 # SUP 0.29 Upper QD PHE 21 - QD1 LEU 43 5.10 15 0.23 0.57 ++++++*+++ ++ ++ + # peak 169 # SUP 2.42 HZ PHE 21 - QD1 LEU 43 # SUP 1.43 Upper QD1 LEU 43 - HB2 LEU 67 4.56 14 0.21 0.46 ++ ++++ +++ + ++ +* # peak 214 # SUP 3.53 HD3 LYS+ 32 - QD1 LEU 43 # SUP 0.54 HB3 LYS+ 32 - QD1 LEU 43 # SUP 0.52 Upper HA VAL 73 - HG LEU 74 4.33 8 0.13 0.67 + + + + +*+ + # peak 425 # SUP 3.91 HA VAL 73 - QG2 ILE 101 # SUP 2.57 Upper HA GLU- 56 - HA1 GLY 58 5.49 7 0.15 0.93 + + ++ +*+ # peak 972 # SUP 2.45 Upper HA SER 85 - HB2 PRO 86 4.22 19 0.22 0.36 + ++++++++++++++*+++ # peak 991 # SUP 3.50 HA SER 85 - HB3 PRO 86 # SUP 4.48 HA GLU- 56 - HA1 GLY 58 # SUP 2.45 Upper HA GLU- 75 - HA ILE 101 3.85 7 0.11 0.43 + * + ++ + + # peak 1014 # SUP 3.18 HA SER 85 - HA PRO 86 # SUP 1.90 Upper HA LYS+ 44 - HB ILE 68 5.37 17 0.29 0.67 +++++ ++++++*+ ++++ # peak 1094 # SUP 4.41 Upper QD1 ILE 19 - QE PHE 34 4.70 8 0.10 0.43 +++ ++* + + # peak 1108 # SUP 1.80 QD1 ILE 19 - HZ PHE 34 # SUP 1.46 QD1 ILE 19 - QD PHE 34 # SUP 1.14 Upper HA LYS+ 44 - QD1 ILE 68 5.49 9 0.11 0.35 +*++++ ++ + # peak 1112 # SUP 1.92 Upper QD1 ILE 48 - HN THR 61 5.27 7 0.08 0.29 +++ ++ *+ # peak 1129 # SUP 2.11 Upper QD1 ILE 48 - HA THR 61 5.08 10 0.15 0.53 + + + + *+++ ++ # peak 1132 # SUP 2.28 Upper QD1 ILE 101 - HA GLN 102 4.74 8 0.22 0.89 + + + ++*+ + # peak 1262 # SUP 3.53 HA HIS+ 98 - QD1 ILE 101 # SUP 1.43 Upper HG LEU 74 - QD1 ILE 101 4.55 8 0.10 0.31 + ++ +++ + * # peak 1273 # SUP 4.92 HB3 LEU 74 - QD1 ILE 101 # SUP 1.67 Upper HG3 LYS+ 44 - HA1 GLY 58 5.43 17 0.26 0.73 +++++ + ++++++*++++ # peak 1443 # SUP 0.83 Upper HB3 LYS+ 44 - HA1 GLY 58 5.26 9 0.15 0.51 + + +++ +++ * # peak 1470 # SUP 1.00 HB3 LYS+ 44 - HA2 GLY 58 # SUP 0.58 HA1 GLY 58 - HB3 LYS+ 63 # SUP 0.68 Upper HB2 LEU 43 - HB2 LEU 67 5.50 6 0.11 0.53 + + + + + * # peak 1697 # SUP 1.68 HB3 LEU 43 - HB2 LEU 67 # SUP 1.48 Upper HB ILE 29 - HB ILE 48 4.91 12 0.19 0.44 + ++ ++++*+ + + + # peak 1723 # SUP 1.83 HB2 LEU 23 - HB ILE 48 # SUP 0.02 HB ILE 29 - HB3 GLU- 50 # SUP 0.30 Upper HB VAL 62 - HG3 GLU- 64 4.35 16 0.35 0.77 ++ ++++ ++++++++*+ # peak 1805 # SUP 1.45 Upper HG3 GLU- 18 - HB3 MET 97 5.06 14 0.19 0.68 ++ +++ ++ + +*++ ++ # peak 1914 # SUP 1.28 Upper HB2 LYS+ 66 - HG LEU 74 4.93 12 0.21 0.72 ++ + +++*++ + + + # peak 1919 # SUP 0.86 HB3 LYS+ 72 - HG LEU 74 # SUP 1.49 Upper HG13 ILE 68 - HB3 MET 97 5.46 6 0.10 0.62 + ++ ++ * # peak 1921 # SUP 1.02 Upper HN LEU 67 - HB3 LYS+ 72 4.73 19 0.35 0.77 +++++++++*+++++++++ # peak 1924 # SUP 0.98 Upper HG2 GLU- 18 - HB2 LYS+ 113 3.79 6 0.08 0.56 +* + + + + # peak 1949 # SUP 3.08 HG2 PRO 112 - HB2 LYS+ 113 # SUP 1.54 Upper HB2 PRO 86 - HG3 PRO 116 3.09 8 0.11 0.44 + + + +* + + + # peak 2048 # SUP 2.81 HB3 PRO 86 - HG3 PRO 116 # SUP 2.75 Upper HA PRO 86 - HB2 PRO 116 4.76 12 0.15 0.52 + * + +++++++ ++ # peak 2064 # SUP 1.66 HB VAL 73 - HA ILE 100 # SUP 0.72 HB VAL 73 - HA ILE 101 # SUP 0.63 HB VAL 73 - HA ASN 76 # SUP 0.31 Upper HA THR 95 - HB3 PRO 104 4.35 10 0.13 0.56 + +++ + ++++* # peak 2066 # SUP 1.98 Upper HA THR 95 - HB2 PRO 104 4.75 10 0.13 0.44 + +*+ ++ +++ + # peak 2067 # SUP 4.23 Upper HB2 PRO 86 - HB2 PRO 116 3.30 8 0.10 0.31 + + + + *+ + + # peak 2089 # SUP 4.20 HB3 PRO 86 - HB2 PRO 116 # SUP 4.07 Upper HB3 GLU- 18 - HA LYS+ 113 5.50 6 0.06 0.37 + +*+ ++ # peak 2121 # SUP 3.97 Upper HG13 ILE 19 - HA ILE 68 5.50 13 0.20 0.65 + +++++*+ ++++ + # peak 2485 # SUP 1.97 Upper HG13 ILE 19 - HG13 ILE 68 3.92 6 0.08 0.67 + + + + + * # peak 2498 # SUP 1.50 Upper HG3 ARG+ 84 - HA SER 85 5.22 8 0.19 0.87 + +++++ * + # peak 2535 # SUP 1.06 Upper HG3 PRO 104 - HD2 PRO 112 4.19 19 0.28 0.46 ++*+++ +++++++++++++ # peak 2538 # SUP 1.27 Upper HB3 GLU- 75 - HG12 ILE 101 4.92 7 0.11 0.39 ++* +++ + # peak 2557 # SUP 5.08 Upper HB2 SER 69 - QD2 LEU 74 4.57 9 0.17 0.82 * ++ +++ + + + # peak 2673 # SUP 2.16 Upper QD2 LEU 74 - HB3 GLU- 75 4.72 11 0.21 1.01 + + + + + + +++ +* # peak 2674 # SUP 3.50 Upper QD2 LEU 74 - HB ILE 100 3.89 6 0.09 0.64 + + + + +* # peak 2676 # SUP 1.16 QD2 LEU 74 - HG12 ILE 101 # SUP 1.50 Upper HB3 LYS+ 32 - HB ILE 68 5.50 6 0.08 0.30 + + +* + + # peak 3333 # SUP 0.02 HB2 LEU 67 - HB ILE 68 # SUP 0.02 HD3 LYS+ 32 - HB ILE 68 # SUP 0.02 HB ILE 19 - HB ILE 68 # SUP 0.02 Upper QD2 LEU 23 - HA1 GLY 58 5.50 10 0.14 0.32 *+ + +++ + +++ # peak 3394 # SUP 0.75 Upper HB3 SER 69 - QD1 LEU 74 5.50 6 0.07 0.23 * + + + + + # peak 3412 # SUP 1.91 Upper QD2 LEU 17 - HG3 ARG+ 84 4.70 8 0.13 0.56 + * + + +++ + # peak 3427 # SUP 2.08 Upper HA ILE 68 - QD2 LEU 74 5.50 10 0.11 0.31 + ++ +*++ + ++ # peak 3437 # SUP 0.74 Upper HG LEU 74 - HG3 GLU- 75 5.28 8 0.13 0.53 + + *+ + ++ + # peak 3465 # SUP 5.01 Upper HG13 ILE 19 - HB2 HIS+ 98 5.50 8 0.12 0.60 +++++ + + * # peak 3538 # SUP 2.67 Upper HG13 ILE 19 - HB3 HIS+ 98 5.50 11 0.25 0.78 ++ ++* ++++ + + # peak 3542 # SUP 1.40 HG LEU 74 - HB3 HIS+ 98 # SUP 0.87 Upper HN SER 49 - HB2 GLU- 50 5.50 8 0.13 0.74 ++ ++ * + + + # peak 3556 # SUP 2.21 Upper HA1 GLY 58 - HB VAL 62 3.45 11 0.23 0.80 + +++ + ++++ *+ # peak 3580 # SUP 1.43 HB VAL 62 - HB VAL 65 # SUP 0.48 HB2 GLU- 45 - HB VAL 62 # SUP 0.20 Upper HG2 GLU- 18 - QG2 THR 96 5.42 6 0.09 0.45 + + + + * + # peak 3639 # SUP 0.51 Upper HG2 GLU- 18 - QD1 ILE 19 5.50 7 0.09 0.47 + *++++ + # peak 3641 # SUP 2.27 HG2 GLU- 18 - QG2 VAL 94 # SUP 0.77 HG2 GLU- 18 - HG12 ILE 19 # SUP 2.18 Upper HG13 ILE 19 - HB3 PRO 31 5.50 14 0.20 0.50 +++++++ + ++* + ++ # peak 3663 # SUP 2.41 Upper HN LEU 43 - HB ILE 68 4.29 20 0.42 0.88 +++++++++++++++++++* # peak 3695 # SUP 3.69 Upper HG13 ILE 19 - HD2 PRO 31 5.50 11 0.16 0.38 + +++ ++* + + + + # peak 3769 # SUP 1.86 HB3 LYS+ 20 - HD2 PRO 31 # SUP 1.97 Upper HB2 LEU 67 - QD1 ILE 68 4.05 6 0.07 0.29 + + ++ * + # peak 3797 # SUP 3.89 QD1 ILE 68 - HB3 MET 97 # SUP 2.90 Upper QD1 ILE 19 - QE PHE 34 4.63 18 0.20 0.35 + ++++++++++++ *++++ # peak 318 # SUP 1.80 HG12 ILE 19 - QE PHE 34 # SUP 2.09 Upper QG2 VAL 47 - HE3 TRP 51 4.19 12 0.17 0.72 ++++++ * + +++ + # peak 380 # SUP 2.04 QG1 VAL 47 - HE3 TRP 51 # SUP 2.39 Upper HA TYR 83 - QE TYR 83 5.13 7 0.15 0.53 * ++ +++ + # peak 547 # SUP 2.19 Upper QD TYR 83 - HG3 ARG+ 84 4.80 15 0.19 0.41 + ++ ++*+++++++++ # peak 551 # SUP 3.28 Upper QD2 LEU 74 - QD TYR 83 5.13 6 0.12 0.53 + + + +* + # peak 553 # SUP 2.96 Upper QD1 LEU 74 - QD TYR 83 5.02 9 0.12 0.49 + ++++ + + + * # peak 554 # SUP 2.96 Upper QG2 ILE 19 - QE PHE 34 4.95 14 0.22 0.61 ++++ + *++++ ++ ++ # peak 561 # SUP 1.80 Upper HN LYS+ 66 - HB2 LEU 67 4.81 10 0.39 1.33 + + +++ + + +*+ # peak 25 # SUP 1.69 Upper HN LEU 74 - QG2 ILE 101 4.35 9 0.23 1.07 ++++++ + + * # peak 32 # SUP 2.24 Upper HA GLU- 75 - HN GLN 102 5.15 7 0.13 0.58 * + + ++ + + # peak 45 # SUP 3.00 Upper QD1 ILE 19 - HN MET 97 4.51 9 0.14 0.50 ++ + + + + *+ + # peak 69 # SUP 3.91 HG12 ILE 19 - HN MET 97 # SUP 3.72 QG2 VAL 94 - HN MET 97 # SUP 1.55 Upper HN LYS+ 20 - HN MET 97 5.28 6 0.11 0.63 ++ + ++ * # peak 73 # SUP 2.05 Upper HN THR 95 - HA2 GLY 114 3.78 13 0.24 0.73 + +++++ +*++ +++ # peak 91 # SUP 1.25 HA SER 85 - HN THR 95 # SUP 1.27 Upper HG LEU 17 - HN THR 96 4.98 9 0.16 0.59 + +++ + ++ *+ # peak 162 # SUP 3.00 HB ILE 19 - HN THR 96 # SUP 1.06 Upper HA ILE 48 - HN TRP 51 4.03 11 0.11 0.35 +++++ + + *+ ++ # peak 170 # SUP 2.31 HN TRP 51 - HD2 PRO 52 # SUP 3.01 Upper HA LEU 17 - HN THR 96 4.77 13 0.26 0.72 +++ +* + ++++ + ++ # peak 210 # SUP 2.91 Upper HB3 LEU 17 - HN THR 96 4.92 8 0.11 0.38 + + ++ ++ * + # peak 214 # SUP 2.71 Upper HN ALA 42 - HG LEU 43 3.79 13 0.22 0.50 ++ + * +++ ++ ++++ # peak 233 # SUP 0.81 Upper HG2 PRO 104 - HN VAL 122 4.95 7 0.08 0.24 + *++ ++ + # peak 363 # SUP 0.97 HB3 PRO 104 - HN VAL 122 # SUP 1.03 HG2 PRO 104 - HN CYS 121 # SUP 0.77 HB3 PRO 104 - HN CYS 121 # SUP 0.80 Upper HG2 GLU- 18 - HN LYS+ 113 4.48 7 0.19 0.62 + + * ++ + + # peak 395 # SUP 0.02 HN GLU- 75 - HB3 GLN 102 # SUP 0.02 HN LYS+ 113 - HB3 MET 118 # SUP 0.02 HN LYS+ 113 - HG3 LYS+ 120 # SUP 0.02 Upper HN LEU 90 - HA PRO 116 5.23 9 0.15 0.70 + +++* +++ + # peak 497 # SUP 0.94 Upper HN VAL 94 - HA THR 95 3.51 20 0.96 1.38 +++++++*++++++++++++ # peak 555 # SUP 2.06 HA THR 95 - HN VAL 105 # SUP 1.88 Upper HN LYS+ 81 - HG3 ARG+ 84 4.70 8 0.09 0.33 +++ ++ + +* # peak 707 # SUP 2.37 Upper HN GLU- 45 - QG2 VAL 62 4.44 8 0.16 0.56 + ++ ++*+ + # peak 750 # SUP 1.97 Upper HN GLU- 45 - HB3 LEU 67 4.96 18 0.47 1.15 ++++++ + ++++++*++++ # peak 752 # SUP 0.75 HG LEU 43 - HN GLU- 45 # SUP 0.80 Upper HN THR 39 - HG LEU 43 4.58 14 0.15 0.40 * + +++ + ++ ++++++ # peak 807 # SUP 0.75 Upper HN THR 39 - HA VAL 40 5.13 7 0.07 0.34 + + + * ++ + # peak 808 # SUP 1.05 Upper HN SER 27 - HA ILE 48 4.71 20 0.45 0.95 ++++++++++++*+++++++ # peak 817 # SUP 1.04 Upper HA2 GLY 26 - HN ASP- 28 3.88 19 0.28 0.68 ++++++++++++++++++* # peak 824 # SUP 1.66 HA1 GLY 26 - HN ASP- 28 # SUP 2.20 Upper HN THR 38 - QG1 VAL 40 5.04 8 0.12 0.45 + ++* + + + + # peak 864 # SUP 1.42 Upper HN VAL 87 - HB2 SER 88 4.38 7 0.11 0.46 + ++ + ++ * # peak 871 # SUP 3.31 Upper HN GLU- 64 - HA VAL 65 5.03 11 0.20 0.45 + ++++ ++ +++ * # peak 892 # SUP 2.18 Upper HN SER 41 - HA ALA 42 4.89 10 0.11 0.26 + + + *++ + +++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.95 11 0.16 0.58 +++ ++++ + *+ + # peak 942 # SUP 3.85 Upper HD22 ASN 57 - HA1 GLY 58 4.74 6 0.08 0.39 + + + + * + # peak 964 # SUP 2.62 Upper HN THR 61 - HG2 GLU- 64 5.11 16 0.50 1.08 +*++ +++++++++ + ++ # peak 1039 # SUP 0.46 HN THR 61 - HB VAL 62 # SUP 2.65 Upper QD1 ILE 48 - HN THR 61 5.13 10 0.12 0.35 +++ +++ ++ *+ # peak 1044 # SUP 2.11 HG13 ILE 48 - HN THR 61 # SUP 0.75 Upper HE1 TRP 51 - HB3 ARG+ 53 4.85 6 0.07 0.25 + + + + +* # peak 1117 # SUP 1.44 Upper HE1 TRP 51 - HG3 LYS+ 55 5.50 9 0.12 0.39 + + *++ + +++ # peak 1118 # SUP 1.40 Upper HN LYS+ 20 - HA2 GLY 30 5.01 12 0.19 0.76 ++ +++ +++ +++ * # peak 1163 # SUP 1.34 Upper HG LEU 74 - HN VAL 99 5.50 8 0.16 0.66 +* + + + + ++ # peak 1191 # SUP 1.67 HG13 ILE 19 - HN VAL 99 # SUP 1.50 Angle PSI ILE 19 124.00 144.00 9 5.16 19.66 +++ *+ + + + + Angle PHI LYS+ 20 204.00 242.00 12 6.64 15.87 + +++ ++*++ ++ + Angle PSI LYS+ 32 137.00 157.00 6 3.85 11.54 +++ + * + Angle PSI ALA 42 314.00 334.00 14 7.24 12.39 + ++ +++ ++++ +*++ Angle PHI LEU 43 283.00 303.00 9 4.30 11.23 + ++++ + +*+ Angle PHI GLU- 45 283.00 303.00 7 3.47 15.43 ++ +++ * + Angle PSI GLU- 45 311.00 337.00 8 4.17 15.58 ++ + ++ + *+ Angle PSI VAL 47 304.00 324.00 6 3.43 9.34 + *+ + ++ Angle PSI ARG+ 53 314.00 334.00 18 8.23 15.56 ++++ +++++++++++ ++* Angle PHI GLU- 54 256.00 286.00 11 5.56 9.26 +++* + + ++++ + Angle PHI THR 61 232.00 276.00 14 6.38 14.40 +*++ ++++ +++ +++ Angle PSI THR 61 147.00 175.00 12 13.42 37.09 +++++ ++++ +*+ Angle PHI VAL 62 289.00 309.00 11 8.75 22.97 +++ ++*++ +++ Angle PSI VAL 62 316.00 336.00 8 3.51 8.63 + + + + +*+ + Angle PSI VAL 65 92.00 130.00 18 10.75 15.47 +*++ ++++++ ++++++++ Angle PHI LYS+ 66 235.00 281.00 17 8.85 13.06 +* + ++++++ ++++++++ Angle PSI LYS+ 66 118.00 152.00 6 2.04 7.31 + ++ + + * Angle PSI LEU 67 135.00 155.00 18 15.46 28.60 +++ ++++++++++++ ++* Angle PHI ILE 68 227.00 253.00 18 17.47 44.17 +++ ++++++++++++ ++* Angle PSI ILE 68 110.00 146.00 15 7.80 14.56 + ++++++++++*+ + + Angle PHI SER 69 218.00 274.00 16 10.82 22.95 + +++++ +++++*++ + + Angle PSI ALA 93 109.00 151.00 6 3.01 8.93 + * ++ ++ Angle PHI VAL 94 245.00 279.00 12 6.54 14.98 + ++++ * ++ ++ ++ Angle PSI THR 95 113.00 139.00 11 5.37 12.79 + + ++ + + ++* + + Angle PHI THR 96 246.00 294.00 7 4.15 15.63 + * + + ++ + Angle PSI THR 96 116.00 146.00 11 7.46 22.53 +++++ +* ++++ Angle PHI MET 97 248.00 292.00 12 8.57 23.83 ++++++ +* + +++ Angle PSI MET 97 120.00 166.00 19 20.05 38.41 +++++++ ++++++++*+++ Angle PHI HIS+ 98 248.00 288.00 20 20.52 35.50 ++++++++++++++++*+++ Angle PSI HIS+ 98 121.00 149.00 19 23.48 34.21 ++++++++++*++++ ++++ Angle PHI VAL 99 242.00 268.00 19 21.59 33.50 +++++++++++++++ *+++ Angle PSI VAL 99 121.00 143.00 18 20.82 39.04 +++ +*+++++++++++++ Angle PHI ILE 100 227.00 273.00 19 18.23 37.10 ++++++++ +++++*+++++ Angle PSI ILE 100 113.00 143.00 17 17.18 40.13 +++++++++++++ ++ *+ Angle PHI ILE 101 252.00 274.00 15 15.74 34.40 ++++*++++ + + + +++ Angle PSI ILE 101 107.00 131.00 14 11.87 34.25 + +++ + ++ ++*++++ Angle PHI GLN 102 231.00 287.00 11 8.02 28.01 + + + * +++++++ Angle PSI GLN 102 122.00 152.00 11 5.56 12.90 ++ ++ +* + + + + + 96 violated distance constraints. 38 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 4.44 +/- 0.40 A (3.83..5.39 A) Average heavy atom RMSD to mean : 5.07 +/- 0.36 A (4.43..5.91 A)