Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 218.06 15 142.2 2.46 153 94.0 0.92 50 884.3 39.31 2 222.13 15 146.4 2.46 151 89.6 0.81 58 1098.1 57.29 3 231.81 14 149.1 2.63 159 95.7 0.88 55 1044.7 47.34 4 243.85 16 150.0 2.77 182 104.8 1.04 51 929.0 69.64 5 245.18 20 152.8 3.54 155 87.8 0.91 55 912.8 54.20 6 248.96 20 153.7 2.23 158 93.9 0.76 50 1097.5 48.86 7 253.11 12 151.5 2.74 175 109.4 1.02 55 1055.9 47.62 8 255.08 18 164.0 2.42 167 97.1 0.92 54 1087.4 51.30 9 255.89 21 158.0 2.63 153 96.1 1.11 59 1093.1 43.73 10 260.28 17 149.6 2.52 156 103.6 1.02 56 1139.9 58.22 11 260.95 21 160.0 3.12 188 106.6 1.09 54 987.2 46.39 12 261.77 19 156.7 2.95 145 86.7 0.75 49 1113.3 66.19 13 262.41 21 154.5 2.63 173 92.0 0.79 53 1026.5 56.90 14 263.00 20 163.9 2.83 150 91.8 1.05 51 1065.2 62.39 15 263.92 24 156.3 2.94 151 94.3 1.06 52 1061.9 42.47 16 268.00 22 153.9 2.87 160 90.0 0.84 52 1221.6 73.02 17 268.72 18 151.6 3.42 176 99.4 0.89 61 1193.9 83.75 18 268.99 16 143.4 2.94 208 119.4 0.90 59 1309.8 94.34 19 269.60 20 142.7 2.51 182 107.2 1.07 61 1256.3 56.91 20 272.17 20 161.2 2.92 144 89.2 1.05 51 1064.8 69.31 Ave 254.69 18 153.1 2.78 164 97.4 0.94 54 1082.2 58.46 +/- 15.18 3 6.4 0.32 16 8.4 0.11 4 106.2 13.87 Min 218.06 12 142.2 2.23 144 86.7 0.75 49 884.3 39.31 Max 272.17 24 164.0 3.54 208 119.4 1.11 61 1309.8 94.34 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 1.50 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HD3 PRO 52 - HA ARG+ 53 3.14 14 1.71 2.12 ++++ + +++++ ++ * + # peak 938 # SUP 2.64 HA ARG+ 53 - HB3 GLU- 54 # SUP 1.41 Upper HD3 PRO 52 - HA GLU- 75 3.10 6 1.12 2.17 + + +*+ + # peak 991 # SUP 2.08 HD3 PRO 52 - HA ARG+ 84 # SUP 1.71 HD3 PRO 52 - HA GLU- 56 # SUP 1.67 HD3 PRO 52 - HA LYS+ 108 # SUP 1.52 HD3 PRO 52 - HA SER 85 # SUP 0.70 HA GLU- 56 - HG3 GLU- 64 # SUP 0.31 HA GLU- 56 - HA1 GLY 58 # SUP 1.74 Upper HB3 LEU 67 - HG LEU 74 3.54 7 1.02 2.23 ++ + * ++ + # peak 1365 # SUP 4.91 HB3 LEU 67 - HB ILE 68 # SUP 2.42 HB3 LEU 67 - HD2 LYS+ 111 # SUP 0.63 Upper HN GLU- 50 - HD3 PRO 52 3.75 12 1.65 2.95 ++++ + *+ + ++++ # peak 1959 # SUP 2.78 HD3 PRO 52 - HN ASN 76 # SUP 0.75 HD3 PRO 52 - HN GLY 114 # SUP 0.47 HD3 PRO 52 - HN VAL 99 # SUP 0.74 HD3 PRO 52 - HN GLU- 109 # SUP 0.64 HD3 PRO 52 - HN LYS+ 108 # SUP 1.24 Upper HN ASP- 28 - HD3 PRO 52 3.52 15 1.86 2.71 +++ ++* + +++++++ + # peak 2173 # SUP 1.39 HN LEU 9 - HD3 PRO 52 # SUP 1.07 HD3 PRO 52 - HN ALA 91 # SUP 1.07 HN HIS+ 8 - HD3 PRO 52 # SUP 0.69 HN GLN 16 - HD3 PRO 52 # SUP 2.36 HD3 PRO 52 - HN ASN 89 # SUP 0.54 HN VAL 99 - HB3 GLN 102 # SUP 0.53 HD3 PRO 52 - HN VAL 99 # SUP 0.74 HN ASP- 28 - HB3 GLU- 109 # SUP 0.02 Upper HD3 PRO 52 - QG1 VAL 99 3.50 7 1.01 2.08 + + + + +*+ # peak 2988 # SUP 1.88 HG2 GLN 16 - QG1 VAL 99 # SUP 0.89 HG3 GLN 16 - QG1 VAL 99 # SUP 0.80 QG1 VAL 99 - HG2 GLN 102 # SUP 0.44 QG1 VAL 99 - HB3 PRO 104 # SUP 0.08 QG1 VAL 99 - HG2 PRO 104 # SUP 0.08 Upper HA LYS+ 60 - HB THR 61 2.61 19 2.09 2.34 +++++++*+++++++++ ++ # peak 3343 # SUP 1.55 HD3 PRO 52 - HB THR 61 # SUP 1.64 Upper HA ALA 33 - HN MET 97 3.62 11 1.49 2.24 ++ ++ ++++ + + * # peak 71 # SUP 1.18 HN MET 97 - HA HIS+ 98 # SUP 0.47 HN MET 97 - HA GLN 102 # SUP 0.02 Upper HD3 PRO 52 - HN VAL 73 3.16 6 1.11 2.39 + + + *+ + # peak 218 # SUP 2.42 HG3 PRO 31 - HN VAL 73 # SUP 0.55 HN VAL 73 - HG3 PRO 116 # SUP 0.33 HN VAL 73 - HB2 GLU- 75 # SUP 0.16 HB ILE 29 - HN VAL 73 # SUP 0.17 HB3 LYS+ 55 - HN VAL 73 # SUP 0.02 Upper HB3 LYS+ 20 - HN VAL 94 3.58 7 1.10 1.72 ++ + +++ * # peak 506 # SUP 1.76 HB2 LYS+ 20 - HN VAL 94 # SUP 1.41 HD3 LYS+ 20 - HN VAL 94 # SUP 1.51 HG3 LYS+ 20 - HN VAL 94 # SUP 1.53 HG13 ILE 19 - HN VAL 94 # SUP 0.57 HG LEU 74 - HN VAL 94 # SUP 0.33 QB ALA 91 - HN VAL 94 # SUP 0.19 QG2 THR 39 - HN VAL 94 # SUP 0.08 Upper HN THR 61 - HB VAL 62 4.06 11 1.16 2.22 +++ ++ +*+ ++ + # peak 1039 # SUP 1.65 HD3 PRO 52 - HN THR 61 # SUP 1.23 HN THR 61 - HB2 PRO 112 # SUP 0.25 HN THR 61 - HB3 PRO 112 # SUP 0.25 HN THR 61 - HG2 PRO 86 # SUP 0.34 HN THR 61 - HG3 PRO 86 # SUP 0.65 Upper HD3 PRO 52 - HN VAL 94 2.40 16 1.96 3.12 +++ ++ + *+++++++++ # peak 2783 # SUP 2.05 HD3 PRO 52 - HN VAL 105 # SUP 3.39 HG2 LYS+ 20 - HG LEU 74 # SUP 2.95 Upper HD3 PRO 52 - HN ILE 68 3.42 14 1.90 2.95 ++ + +++ +++++*++ # peak 1742 # SUP 1.78 HN ASP- 36 - HD3 PRO 52 # SUP 1.15 HD3 PRO 52 - HN GLN 102 # SUP 3.46 HD3 PRO 52 - HN ILE 100 # SUP 2.35 Upper HD3 PRO 52 - HN VAL 73 3.18 13 1.58 2.69 +*++ +++ ++++ ++ # peak 2713 # SUP 2.42 HN LYS+ 20 - HD3 PRO 52 # SUP 1.16 HD3 PRO 52 - HN VAL 80 # SUP 0.79 HN THR 39 - HD3 PRO 52 # SUP 0.38 HD3 PRO 52 - HG3 LYS+ 108 # SUP 1.93 HA LEU 17 - HG3 LYS+ 108 # SUP 0.21 Upper HA TRP 51 - HN THR 96 2.84 7 1.12 2.36 * + ++ ++ + # peak 549 # SUP 0.74 HA VAL 73 - HN THR 96 # SUP 0.39 HD3 PRO 52 - HN THR 96 # SUP 1.07 HA LYS+ 60 - HN THR 96 # SUP 0.08 HN LEU 17 - HD3 PRO 52 # SUP 2.07 HN LEU 17 - HA VAL 73 # SUP 0.65 HN LEU 17 - HA TRP 51 # SUP 0.63 HN THR 96 - HA LYS+ 117 # SUP 0.11 HA ASN 57 - HN THR 96 # SUP 0.02 QD1 LEU 74 - QE TYR 83 # SUP 2.31 Upper HE22 GLN 16 - HN GLU- 45 3.48 14 1.79 2.74 ++++*+++++ +++ + # peak 1812 # SUP 2.88 HE22 GLN 16 - HN ALA 33 # SUP 3.20 HE22 GLN 16 - HN SER 77 # SUP 1.44 HE22 GLN 16 - HN SER 41 # SUP 0.35 HE22 GLN 16 - HN LYS+ 120 # SUP 0.78 HE22 GLN 16 - HN ASN 119 # SUP 0.88 HE22 GLN 16 - HN LYS+ 117 # SUP 0.52 HN HIS+ 4 - HD3 PRO 52 # SUP 1.88 HN GLU- 18 - HD3 PRO 52 # SUP 1.59 HN GLU- 10 - HD3 PRO 52 # SUP 0.93 HD3 PRO 52 - HN GLY 92 # SUP 0.87 HN HIS+ 4 - HG3 GLU- 54 # SUP 0.31 Upper HA PRO 31 - HN VAL 73 3.53 6 0.98 2.50 ++ + * + + # peak 372 # SUP 1.01 HD3 PRO 52 - HN VAL 73 # SUP 2.42 HA2 GLY 30 - HN VAL 73 # SUP 0.15 HD3 PRO 52 - QG2 VAL 105 # SUP 2.35 HA VAL 73 - QG2 VAL 105 # SUP 0.81 HD3 PRO 52 - QG2 VAL 87 # SUP 0.62 Angle PHI LEU 17 229.00 273.00 11 12.06 46.80 + + + + +++ + ++ * Angle PSI LEU 17 116.00 146.00 16 15.73 45.24 ++++++ ++++* ++++ + Angle PHI ILE 19 239.00 273.00 9 5.56 15.60 ++*++ + + + + Angle PSI ILE 19 124.00 144.00 17 20.67 38.37 ++*++ ++++++ ++ ++++ Angle PHI LYS+ 20 204.00 242.00 17 17.48 35.93 +++++++ +++ +*+ ++++ Angle PSI LYS+ 20 128.00 162.00 14 15.04 56.91 + ++ +++++ ++ ++*+ Angle PHI PHE 21 237.00 261.00 13 12.70 56.16 +++ ++++ ++++ +* Angle PSI PHE 21 106.00 132.00 19 15.36 33.66 ++++ +++++++++++++*+ Angle PHI ARG+ 22 225.00 267.00 14 12.78 43.90 ++ + + + +++ +++*++ Angle PSI ARG+ 22 107.00 141.00 9 6.30 29.19 + ++ + ++ * + + Angle PSI ASP- 28 127.00 157.00 8 4.70 20.17 + + * ++ + ++ Angle PHI ILE 29 214.00 268.00 9 4.41 10.17 ++ ++ * ++ + + Angle PSI ILE 29 109.00 149.00 7 3.79 13.31 + ++* + ++ Angle PSI PRO 31 128.00 150.00 20 20.21 39.84 +++++++++++++*++++++ Angle PHI LYS+ 32 205.00 253.00 10 7.16 27.35 ++ + + + +* + ++ Angle PSI LYS+ 32 137.00 157.00 8 6.26 25.18 + + +* ++ ++ Angle PHI ALA 33 246.00 278.00 6 5.44 25.33 + + + + + * Angle PSI PHE 34 116.00 164.00 10 8.44 22.17 + + + *+ ++++ + Angle PHI SER 41 281.00 301.00 15 6.95 19.43 ++++ +++* + ++++++ Angle PSI SER 41 309.00 329.00 10 5.95 17.20 +++++ *+ +++ Angle PHI ALA 42 282.00 302.00 7 4.01 11.07 + + ++* ++ Angle PSI ALA 42 314.00 334.00 7 3.80 11.10 + + +* + ++ Angle PHI LEU 43 283.00 303.00 6 3.43 12.32 * + + + + + Angle PSI LEU 43 314.00 338.00 7 9.33 56.90 ++ +++* + Angle PHI LYS+ 44 263.00 301.00 9 7.20 46.04 ++ ++ *++ ++ Angle PSI LYS+ 44 314.00 10.00 7 3.95 27.56 + ++ * + + + Angle PHI GLU- 45 283.00 303.00 10 5.86 18.19 +++++ + *+ ++ Angle PSI GLU- 45 311.00 337.00 6 4.08 16.19 + +* + ++ Angle PHI THR 46 286.00 306.00 7 3.73 11.77 + + +* + + + Angle PSI THR 46 307.00 333.00 9 6.46 36.79 + + *+ ++ ++ + Angle PHI VAL 47 286.00 306.00 9 6.96 38.46 + + +*++ + + + Angle PSI VAL 47 304.00 324.00 9 8.61 36.71 + + +* ++ + + + Angle PHI ILE 48 291.00 311.00 14 9.04 35.93 + +++++ * ++++ + + + Angle PSI ILE 48 308.00 328.00 7 5.59 24.78 + +++ * + + Angle PHI TRP 51 251.00 281.00 17 18.03 38.32 ++++++* ++++++++++ Angle PSI TRP 51 110.00 138.00 11 12.46 60.73 ++ + + +*+ + ++ + Angle PHI ARG+ 53 285.00 305.00 13 13.75 46.54 +++ +* + ++ ++ +++ Angle PSI ARG+ 53 314.00 334.00 13 14.20 50.12 ++++++++ ++ +* + Angle PHI GLU- 54 256.00 286.00 13 13.06 36.14 + ++++ +++ +*+++ Angle PSI GLU- 54 331.00 13.00 7 5.29 25.16 ++ + + * + + Angle PHI THR 61 232.00 276.00 8 9.44 44.01 + + ++ + + +* Angle PSI THR 61 147.00 175.00 14 12.78 32.08 + ++ +++++*+++ ++ Angle PHI VAL 62 289.00 309.00 18 18.00 42.66 +++++++++++ +*++ +++ Angle PSI VAL 62 316.00 336.00 7 5.47 22.36 +* + +++ + Angle PHI VAL 65 225.00 259.00 10 6.68 19.40 +* + + ++++ ++ Angle PSI VAL 65 92.00 130.00 18 16.93 26.93 ++++ ++++++++ +*++++ Angle PHI LYS+ 66 235.00 281.00 7 6.29 40.49 + + + * +++ Angle PSI LYS+ 66 118.00 152.00 10 9.30 32.92 +*+++ + ++ + + Angle PHI LEU 67 223.00 259.00 10 8.73 35.56 +*+ + + + + + ++ Angle PSI LEU 67 135.00 155.00 16 18.26 47.34 +*++ ++++ ++++ ++++ Angle PHI ILE 68 227.00 253.00 17 32.49 94.34 ++++ ++ ++++++++*++ Angle PSI ILE 68 110.00 146.00 10 9.83 36.98 ++ + + ++++ *+ Angle PHI SER 69 218.00 274.00 9 10.63 83.75 + ++ ++++*+ Angle PSI SER 69 110.00 134.00 19 24.02 43.12 +++++++++++* +++++++ Angle PHI LYS+ 72 235.00 261.00 14 10.85 30.84 ++++ +++++ ++ +*+ Angle PSI LYS+ 72 116.00 150.00 14 14.40 43.56 ++ +++++ ++ +++* + Angle PHI VAL 73 244.00 278.00 18 20.86 47.62 ++++++*+++++ ++ ++++ Angle PSI VAL 73 107.00 137.00 14 13.73 46.39 +++ ++++ * + +++++ Angle PHI ASN 76 276.00 300.00 6 5.74 22.35 +* + + + + Angle PSI ASN 76 320.00 344.00 6 4.24 15.93 + + ++* + Angle PHI THR 79 222.00 272.00 9 5.74 13.85 +++ + + +*+ + Angle PSI THR 79 148.00 174.00 11 10.97 60.50 ++++++ + + +* + Angle PHI VAL 80 284.00 304.00 8 4.50 17.13 + ++ + +*++ Angle PHI GLY 92 77.00 97.00 7 4.07 11.65 + + + + +* + Angle PHI ALA 93 251.00 297.00 7 7.62 40.33 + + ++ + + * Angle PSI ALA 93 109.00 151.00 17 18.13 42.40 ++++++++ +++++* +++ Angle PHI VAL 94 245.00 279.00 16 25.91 62.39 ++++++ +++++ *+++ + Angle PSI VAL 94 119.00 147.00 11 11.11 47.03 + *+++ + + + +++ Angle PHI THR 95 219.00 273.00 7 7.12 31.65 + * + + ++ + Angle PSI THR 95 113.00 139.00 19 23.65 54.20 ++++* ++++++++++++++ Angle PHI THR 96 246.00 294.00 16 19.94 58.22 +++++++ +*+ + + ++++ Angle PSI THR 96 116.00 146.00 20 29.55 49.67 +++++++++++*++++++++ Angle PHI MET 97 248.00 292.00 14 21.49 44.55 +++++ + + ++ ++* ++ Angle PSI MET 97 120.00 166.00 12 12.13 48.86 +++ * + ++++ + + + Angle PHI HIS+ 98 248.00 288.00 12 11.61 37.17 + +++*+++ + +++ Angle PSI HIS+ 98 121.00 149.00 16 29.64 73.02 ++++++++++ + ++*+ + Angle PHI VAL 99 242.00 268.00 19 26.10 43.44 ++++++++++++ ++*++++ Angle PSI VAL 99 121.00 143.00 20 22.99 46.95 +++++++++++++++++*++ Angle PHI ILE 100 227.00 273.00 16 20.56 74.22 ++++++ +++ ++ +++*+ Angle PSI ILE 100 113.00 143.00 17 18.18 49.40 +++ +++ +++++++ +*++ Angle PHI ILE 101 252.00 274.00 14 11.88 52.76 +++++ ++ * + +++++ Angle PSI ILE 101 107.00 131.00 16 15.98 44.73 + ++ +* +++++++++++ Angle PHI GLN 102 231.00 287.00 12 13.82 39.31 * +++ ++++ ++++ Angle PSI GLN 102 122.00 152.00 14 11.02 30.67 ++ ++ +++*++++ ++ Angle PHI VAL 105 255.00 287.00 8 14.48 69.64 *+ + + + +++ 17 violated distance constraints. 85 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 10.58 +/- 2.00 A (7.23..15.06 A) Average heavy atom RMSD to mean : 11.03 +/- 1.91 A (7.96..15.69 A)