Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 94.27 43 72.0 1.95 60 51.9 0.50 52 829.3 48.11 2 104.85 40 73.3 2.39 93 66.8 0.70 54 920.5 49.20 3 105.85 41 71.5 2.21 83 63.0 0.58 59 958.6 53.74 4 108.38 42 72.8 2.52 100 70.2 0.70 52 833.0 56.45 5 109.19 46 81.6 1.91 83 63.9 0.64 55 867.5 52.63 6 109.47 49 80.7 1.94 93 64.3 0.73 55 849.9 41.80 7 114.31 44 76.8 2.57 100 65.1 0.66 54 847.0 49.06 8 115.02 44 78.6 2.07 82 60.7 0.69 54 941.4 53.03 9 116.27 53 84.6 2.01 90 65.6 0.72 56 895.5 48.45 10 118.51 44 78.5 2.53 111 73.3 0.68 51 975.9 51.55 11 119.29 50 86.0 1.57 102 68.2 0.83 65 1047.9 46.99 12 121.12 47 79.1 2.01 100 66.9 0.66 55 941.1 61.61 13 125.34 56 89.7 1.92 102 65.7 0.68 55 963.5 52.94 14 125.41 41 77.1 2.30 90 62.6 0.80 52 1008.8 56.58 15 126.78 59 87.5 1.97 110 73.0 0.78 58 943.9 41.64 16 127.74 53 86.6 1.68 132 80.9 0.74 57 974.6 44.68 17 129.25 49 78.8 1.75 116 71.3 0.62 53 1037.3 61.07 18 129.47 45 76.1 2.22 107 70.1 0.62 59 1090.6 56.39 19 130.63 49 86.9 1.80 113 74.5 0.78 56 972.5 46.80 20 131.60 50 83.7 3.13 126 77.6 0.74 53 877.8 45.25 Ave 118.14 47 80.1 2.12 100 67.8 0.69 55 938.8 50.90 +/- 10.12 5 5.4 0.36 16 6.3 0.08 3 72.4 5.58 Min 94.27 40 71.5 1.57 60 51.9 0.50 51 829.3 41.64 Max 131.60 59 89.7 3.13 132 80.9 0.83 65 1090.6 61.61 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN LEU 74 - HA PRO 104 4.62 6 0.40 1.37 ++ + ++ * # peak 95 # SUP 1.40 HN GLU- 75 - HA PRO 104 # SUP 1.97 HN GLU- 18 - HA PRO 104 # SUP 1.51 Upper HG3 PRO 86 - HB2 SER 88 5.00 11 0.62 1.15 *+++ +++ ++ ++ # peak 390 # SUP 3.45 HB2 SER 88 - HB3 LYS+ 110 # SUP 0.91 Upper HA VAL 73 - HG LEU 74 4.52 7 0.38 1.30 ++* +++ + # peak 425 # SUP 5.60 HA VAL 73 - QG2 ILE 101 # SUP 2.66 QD1 ILE 68 - HA VAL 73 # SUP 0.02 Upper QB ALA 33 - HN THR 96 5.50 10 0.78 2.52 * +++ + ++ +++ # peak 561 # SUP 1.15 QB ALA 33 - HN MET 97 # SUP 0.23 Upper HA ASN 89 - QB ALA 91 4.32 6 0.49 1.35 + ++ *++ # peak 679 # SUP 5.63 Upper HA ASN 89 - QB ALA 103 4.06 10 0.61 1.12 +++++* + ++ + # peak 719 # SUP 6.24 HA LEU 17 - QB ALA 103 # SUP 0.19 Upper HA ARG+ 53 - HB3 GLU- 54 4.46 17 0.67 0.82 +++++++++ ++++++*+ # peak 938 # SUP 1.88 Upper QG2 ILE 48 - HB3 LEU 67 5.04 16 0.88 1.74 ++++*++ +++ ++ ++++ # peak 955 # SUP 1.53 Upper HA GLU- 75 - HE22 GLN 102 5.48 7 0.36 1.18 +* + + ++ + # peak 1009 # SUP 1.79 HA SER 85 - HE22 GLN 102 # SUP 0.38 HA ARG+ 84 - HE22 GLN 102 # SUP 0.41 Upper QD1 ILE 68 - HB2 HIS+ 98 5.50 6 0.46 1.28 + +++ +* # peak 1113 # SUP 1.16 HA1 GLY 58 - QD1 ILE 68 # SUP 0.02 Upper HA1 GLY 30 - HA ILE 68 5.50 12 0.78 1.32 +++++ + +++* ++ # peak 1455 # SUP 1.98 Upper HB VAL 62 - HG3 GLU- 64 4.54 11 0.56 1.03 +++* + +++ ++ + # peak 1805 # SUP 1.42 Upper HG3 GLU- 45 - HA1 GLY 58 4.04 6 0.49 1.22 + +* + + + # peak 1838 # SUP 0.46 HB3 LEU 43 - HG3 GLU- 45 # SUP 1.24 HG3 GLU- 45 - HG3 GLU- 56 # SUP 0.28 HB3 LEU 43 - HG2 GLU- 45 # SUP 1.48 HG2 GLU- 45 - HG3 GLU- 56 # SUP 0.31 HG2 GLU- 45 - HA1 GLY 58 # SUP 1.03 Upper HA VAL 73 - HB3 MET 97 5.50 7 0.69 2.57 ++ +* + + + # peak 1912 # SUP 2.96 HB3 MET 97 - HA VAL 99 # SUP 0.99 HA ASN 89 - HB3 MET 97 # SUP 1.04 HB3 MET 97 - HA ILE 100 # SUP 0.56 Upper HB3 LYS+ 72 - HN VAL 94 4.94 7 0.42 1.85 + +* ++ + + # peak 1924 # SUP 4.57 Upper HA ASN 89 - HB2 PRO 104 5.50 6 0.32 1.06 ++ * + ++ # peak 2033 # SUP 6.64 Upper HG12 ILE 19 - HB3 MET 97 4.69 7 0.43 1.37 + ++ ++ + * # peak 2495 # SUP 3.05 HG12 ILE 19 - HB VAL 99 # SUP 0.14 HG12 ILE 19 - HD3 LYS+ 55 # SUP 0.02 Upper HG3 ARG+ 84 - HA SER 85 5.45 6 0.41 0.76 * ++++ + # peak 2535 # SUP 1.06 HG3 ARG+ 84 - HA ASN 89 # SUP 1.55 HA VAL 73 - HG3 ARG+ 84 # SUP 0.42 HG3 ARG+ 84 - HA PRO 112 # SUP 0.02 HG3 ARG+ 84 - HA PRO 104 # SUP 0.02 Upper QD2 LEU 74 - HA VAL 80 4.77 6 0.35 1.10 ++ +* + + # peak 2673 # SUP 0.73 QD2 LEU 74 - HA ASN 89 # SUP 1.41 QD2 LEU 74 - HB THR 79 # SUP 0.38 HD3 PRO 31 - QD2 LEU 74 # SUP 0.02 Upper HG2 LYS+ 20 - HG13 ILE 100 3.23 7 0.43 1.10 + + + * + ++ # peak 2783 # SUP 2.58 HG2 LYS+ 20 - HG LEU 74 # SUP 2.41 Upper HA LYS+ 60 - HB THR 61 3.72 11 0.67 1.17 ++ ++ + + + ++ * + # peak 3343 # SUP 2.56 HA ASN 57 - HB THR 61 # SUP 0.51 Upper HG3 LYS+ 32 - HN LEU 67 5.50 13 0.61 1.46 *++ + + +++ +++++ # peak 3417 # SUP 0.75 HG3 LYS+ 32 - HN SER 49 # SUP 1.05 HG3 LYS+ 32 - HN VAL 94 # SUP 0.28 HG3 LYS+ 32 - HN GLU- 45 # SUP 0.32 Upper HG13 ILE 19 - HA ASN 89 5.50 18 1.11 1.97 ++++++++ +++++*++++ # peak 3475 # SUP 4.42 HG13 ILE 19 - HB2 SER 88 # SUP 0.55 Upper HG13 ILE 19 - HN ILE 68 5.50 12 0.88 1.91 ++* + + +++++ + + # peak 3489 # SUP 2.27 Upper HB3 LYS+ 20 - HG3 PRO 31 5.50 6 0.39 1.58 + * + ++ + # peak 3637 # SUP 1.94 HB3 LYS+ 20 - HB ILE 29 # SUP 2.82 HB2 LYS+ 20 - HB ILE 29 # SUP 2.86 HB2 LYS+ 20 - HG3 PRO 31 # SUP 0.67 Upper HN LEU 43 - HB ILE 68 5.50 16 0.95 2.07 ++++ ++*+ + +++++++ # peak 3695 # SUP 3.22 HB ILE 68 - HN LYS+ 72 # SUP 0.32 Upper QD PHE 21 - HB3 ARG+ 22 4.99 7 0.39 1.19 * + + + + + + # peak 302 # SUP 1.90 QD PHE 21 - HB3 MET 97 # SUP 0.36 Upper HN MET 97 - HA HIS+ 98 4.27 14 0.74 1.43 +++*+++++ ++ +++ # peak 71 # SUP 1.75 HA ALA 33 - HN MET 97 # SUP 0.18 Upper HN LYS+ 20 - HN MET 97 4.95 14 0.93 2.21 *+++ ++ ++ ++++++ # peak 73 # SUP 1.49 Upper HA VAL 73 - HN THR 95 3.54 10 0.61 1.67 + ++ + + ++ +* + # peak 91 # SUP 6.25 HA ASN 89 - HN THR 95 # SUP 3.39 Upper HB ILE 19 - HN THR 96 4.67 6 0.39 1.38 ++ + ++ * # peak 162 # SUP 4.44 HG LEU 17 - HN THR 96 # SUP 1.82 HB3 LYS+ 32 - HN THR 96 # SUP 0.71 HB3 LEU 90 - HN THR 96 # SUP 0.31 Upper HA VAL 73 - HN THR 96 4.47 6 0.51 2.53 +* + ++ + # peak 210 # SUP 4.45 HA LEU 17 - HN THR 96 # SUP 1.77 HA LYS+ 72 - HN THR 96 # SUP 1.04 HA ASN 89 - HN THR 96 # SUP 1.29 Upper HG2 GLU- 18 - HN THR 96 4.55 8 0.50 1.63 ++ +*+ ++ + # peak 211 # SUP 4.05 Upper HN VAL 73 - HB2 GLU- 75 3.73 14 1.06 3.13 ++ +++ ++ + +++ ++* # peak 218 # SUP 0.65 HN VAL 73 - HG3 PRO 104 # SUP 0.62 HG3 PRO 31 - HN VAL 73 # SUP 0.02 Upper HA ASN 89 - HN ALA 93 4.06 6 0.36 1.25 + * + + ++ # peak 291 # SUP 2.08 HA LEU 90 - HN ALA 93 # SUP 1.68 HA VAL 73 - HN ALA 93 # SUP 1.49 Upper HN SER 69 - HN LYS+ 72 4.43 7 0.49 1.80 * + + +++ + # peak 447 # SUP 0.24 HN LYS+ 72 - HN THR 95 # SUP 2.56 Upper HN LEU 90 - HG3 LYS+ 110 3.63 6 0.36 0.72 * ++ + + + # peak 491 # SUP 0.82 HD3 LYS+ 32 - HN LEU 90 # SUP 0.66 HN LEU 90 - HG2 LYS+ 110 # SUP 0.11 HB3 LEU 17 - HN LEU 90 # SUP 0.08 Upper QB ALA 91 - HN VAL 94 4.22 8 0.52 1.16 + +* + + ++ + # peak 506 # SUP 1.00 HG LEU 74 - HN VAL 94 # SUP 1.68 HG13 ILE 19 - HN VAL 94 # SUP 0.57 Upper HA VAL 73 - HN VAL 94 3.28 10 0.60 1.89 +*+++ ++ ++ + # peak 507 # SUP 6.59 HA ASN 89 - HN VAL 94 # SUP 4.30 HA LEU 90 - HN VAL 94 # SUP 1.20 Upper HB3 GLU- 75 - HN VAL 99 4.15 9 0.50 1.95 *+ ++ ++ ++ + # peak 536 # SUP 0.25 HB2 ASP- 28 - HN VAL 99 # SUP 0.27 HN VAL 99 - HG2 GLN 102 # SUP 1.15 HN VAL 99 - HG3 GLN 102 # SUP 0.82 HB2 ASP- 82 - HN VAL 99 # SUP 0.02 Upper HN VAL 99 - QD1 ILE 101 5.29 14 0.90 1.63 +++++ + + +++ +*++ # peak 541 # SUP 1.88 QD1 LEU 23 - HN VAL 99 # SUP 0.08 Upper HA VAL 73 - HN VAL 94 3.29 9 0.47 0.94 ++ ++ ++ ++ * # peak 555 # SUP 6.59 HA ASN 89 - HN VAL 105 # SUP 5.19 HA ASN 89 - HN VAL 94 # SUP 4.30 HA SER 88 - HN VAL 105 # SUP 1.13 HA SER 88 - HN VAL 94 # SUP 1.24 HA VAL 73 - HN VAL 105 # SUP 1.60 Upper HN SER 85 - HA ASN 89 4.63 17 1.02 1.94 ++++*++ ++ ++++++++ # peak 585 # SUP 2.28 Upper HG3 LYS+ 78 - HN LYS+ 81 3.69 13 0.70 1.14 *+++ + + +++ +++ + # peak 718 # SUP 3.64 Upper QG2 ILE 48 - HN VAL 65 3.94 7 0.51 1.57 + * + ++ + + # peak 742 # SUP 0.83 HG2 PRO 59 - HN VAL 65 # SUP 0.41 HN VAL 65 - HG LEU 67 # SUP 0.02 QG2 VAL 40 - HN VAL 65 # SUP 0.02 Upper HG LEU 43 - HN GLU- 45 4.64 7 0.46 0.93 ++ + + *+ + # peak 752 # SUP 1.18 HN GLU- 45 - HB3 LEU 67 # SUP 0.75 Upper HN SER 27 - HA ILE 48 4.41 10 0.58 1.11 + ++ +++++ * + # peak 817 # SUP 2.40 Upper HA2 GLY 26 - HN ASP- 28 3.64 7 0.54 1.60 ++ ++ + + * # peak 824 # SUP 2.27 HA1 GLY 26 - HN ASP- 28 # SUP 1.57 Upper HN VAL 87 - HB2 SER 88 4.10 6 0.47 1.34 *+ + + + + # peak 871 # SUP 3.83 HN VAL 87 - HA ASN 89 # SUP 4.74 Upper HN GLY 30 - HN LYS+ 32 5.50 12 0.74 1.71 + + *++++ ++++ + # peak 919 # SUP 1.22 Upper HA ASN 89 - HN GLY 92 3.69 17 1.21 2.01 + ++++++*+ ++++ ++++ # peak 1017 # SUP 2.97 HA VAL 73 - HN GLY 92 # SUP 0.53 Upper HN ILE 19 - HA ASN 89 5.00 6 0.37 1.36 + * ++ ++ # peak 1176 # SUP 2.80 HN ILE 19 - HB3 SER 88 # SUP 0.75 Upper HD3 PRO 31 - HN LYS+ 44 5.50 9 0.58 1.14 +*+ + ++ + + + # peak 1177 # SUP 1.88 HA1 GLY 30 - HN LYS+ 44 # SUP 0.63 HN LYS+ 44 - HA ILE 48 # SUP 0.50 HN LYS+ 44 - HB3 SER 69 # SUP 0.08 Angle PSI LEU 17 116.00 146.00 6 3.81 16.03 + + + +* + Angle PHI ILE 19 239.00 273.00 9 7.85 30.90 ++ +++ + + +* Angle PSI ILE 19 124.00 144.00 16 12.16 42.31 +++++++++++ ++ * + + Angle PHI LYS+ 20 204.00 242.00 15 9.68 42.56 ++ ++++++*++ ++++ Angle PSI LYS+ 20 128.00 162.00 6 3.08 16.04 + + + +* + Angle PHI PHE 21 237.00 261.00 9 4.91 18.21 + + ++++ + +* Angle PSI PHE 21 106.00 132.00 13 9.68 29.41 +++ ++ + + + ++*++ Angle PHI ARG+ 22 225.00 267.00 7 4.40 15.14 ++ * +++ + Angle PHI THR 24 276.00 298.00 7 4.07 16.65 ++* + + ++ Angle PHI ASP- 25 248.00 276.00 7 4.08 18.07 + ++ *+ ++ Angle PHI ASP- 28 210.00 256.00 10 5.01 14.96 ++ ++ + ++*++ Angle PSI ASP- 28 127.00 157.00 9 5.06 17.08 ++ + + * +++ + Angle PSI ILE 29 109.00 149.00 7 5.30 25.05 + * ++ + ++ Angle PSI PRO 31 128.00 150.00 8 6.80 30.04 + + ++ +* + + Angle PHI LYS+ 32 205.00 253.00 13 11.77 30.20 +++ ++ + + * +++ ++ Angle PSI LYS+ 32 137.00 157.00 17 14.14 29.49 ++++++++++++ +++ +* Angle PHI ALA 33 246.00 278.00 13 11.04 26.92 + + +*+++++ +++ + Angle PSI ALA 33 120.00 148.00 7 4.23 12.51 + ++ + * + + Angle PHI THR 38 261.00 293.00 6 2.90 9.63 + + + *++ Angle PHI VAL 40 282.00 302.00 7 4.39 12.36 + ++ ++ + * Angle PHI SER 41 281.00 301.00 15 7.56 24.86 + + +++++ +*++ ++++ Angle PSI SER 41 309.00 329.00 8 4.23 17.09 +* + + + + ++ Angle PHI ALA 42 282.00 302.00 7 3.98 11.24 * + + + ++ + Angle PSI ALA 42 314.00 334.00 10 5.70 19.79 + + + + * ++ +++ Angle PHI LEU 43 283.00 303.00 8 5.45 20.78 ++ + + ++* + Angle PSI LEU 43 314.00 338.00 13 8.19 21.39 ++++ + +*+ +++ + + Angle PHI LYS+ 44 263.00 301.00 11 5.73 16.60 ++ + +* ++ ++ + + Angle PSI LYS+ 44 314.00 10.00 6 3.76 21.78 + * + ++ + Angle PHI GLU- 45 283.00 303.00 15 11.99 32.76 ++++++ + +++*+ + ++ Angle PSI GLU- 45 311.00 337.00 14 7.68 16.11 *+ ++++++ + ++ +++ Angle PHI THR 46 286.00 306.00 11 5.35 18.02 + +*+ ++ +++++ Angle PSI THR 46 307.00 333.00 9 6.68 23.62 + + ++ +* + ++ Angle PHI VAL 47 286.00 306.00 16 24.38 48.11 * + +++++++++++++ + Angle PSI VAL 47 304.00 324.00 14 11.23 26.30 +*++ +++ + +++ +++ Angle PHI ILE 48 291.00 311.00 11 6.98 23.97 + ++++++ +*+ + Angle PSI ILE 48 308.00 328.00 17 12.12 26.70 +++++++++++ ++ +++* Angle PSI TRP 51 110.00 138.00 18 12.17 31.14 ++ ++++++++++*+++++ Angle PSI ARG+ 53 314.00 334.00 20 16.21 24.90 +++++++++++*++++++++ Angle PHI GLU- 54 256.00 286.00 20 18.62 28.47 *+++++++++++++++++++ Angle PHI THR 61 232.00 276.00 19 13.92 31.46 +++ +++++++++*++++++ Angle PHI VAL 62 289.00 309.00 15 8.25 20.35 ++*+ +++++ ++ + +++ Angle PSI VAL 65 92.00 130.00 19 14.85 37.82 ++++ ++++++++*++++++ Angle PHI LYS+ 66 235.00 281.00 13 9.81 35.60 ++++ ++++ + * + ++ Angle PSI LYS+ 66 118.00 152.00 14 12.79 27.82 +++ ++ +++++*+ + + Angle PHI LEU 67 223.00 259.00 13 11.48 22.64 +*++++ ++++ ++ + Angle PSI LEU 67 135.00 155.00 17 16.44 49.11 +++ ++*+++++++++++ Angle PHI ILE 68 227.00 253.00 18 18.39 52.11 ++++++ +++++*++++ ++ Angle PSI ILE 68 110.00 146.00 6 4.28 18.10 + + ++* + Angle PHI LYS+ 72 235.00 261.00 7 4.52 23.64 + ++ * ++ + Angle PSI LYS+ 72 116.00 150.00 11 7.70 30.50 ++ + + + ++++ +* Angle PHI VAL 73 244.00 278.00 15 20.77 40.41 +* +++++ +++ + ++++ Angle PSI VAL 73 107.00 137.00 11 7.41 22.74 +++ + ++ + *++ + Angle PSI ASN 76 320.00 344.00 7 3.55 9.77 + + + * ++ + Angle PHI THR 79 222.00 272.00 11 5.51 14.16 +++ ++ + + +*+ + Angle PSI VAL 80 313.00 333.00 18 9.43 17.72 *++++++++++++ +++++ Angle PSI ARG+ 84 118.00 162.00 6 4.97 28.58 + + + * ++ Angle PHI SER 85 256.00 276.00 8 4.84 18.64 + + ++ ++ * + Angle PSI SER 85 113.00 153.00 17 14.75 43.64 +++ ++++ + ++++*++++ Angle PHI LEU 90 254.00 298.00 13 9.33 30.52 +++++ + +++ *+ ++ Angle PSI LEU 90 119.00 151.00 14 9.54 33.66 ++++++ + ++ +*+++ Angle PHI GLY 92 77.00 97.00 13 10.62 24.67 +++ +++ + ++++ +* Angle PSI GLY 92 349.00 11.00 8 5.47 23.78 +++ + ++ *+ Angle PHI ALA 93 251.00 297.00 8 5.86 21.28 + + +++ +*+ Angle PSI ALA 93 109.00 151.00 18 19.81 53.03 ++++++*++++++ +++++ Angle PHI VAL 94 245.00 279.00 15 16.89 50.33 + + +++ +*++++++++ Angle PSI VAL 94 119.00 147.00 16 15.68 33.50 ++ +++++++++++ * ++ Angle PSI THR 95 113.00 139.00 13 13.69 45.74 +++ ++ + +++*+++ Angle PHI THR 96 246.00 294.00 17 22.83 51.91 ++ +++++++++++*+++ Angle PSI THR 96 116.00 146.00 10 14.21 46.80 ++ + ++ + ++*+ Angle PHI MET 97 248.00 292.00 16 25.23 61.07 ++ +++ ++++++ ++* ++ Angle PSI MET 97 120.00 166.00 19 27.64 56.58 +++++++++++++*+ ++++ Angle PHI HIS+ 98 248.00 288.00 18 21.34 56.45 +++*++++++++++ + +++ Angle PSI HIS+ 98 121.00 149.00 20 33.67 61.61 +++++++++++*++++++++ Angle PHI VAL 99 242.00 268.00 19 28.42 52.63 ++++*+++++++ +++++++ Angle PSI VAL 99 121.00 143.00 17 18.20 49.06 ++ +++*++ ++ +++++++ Angle PHI ILE 100 227.00 273.00 16 11.35 32.88 +++++ ++ + ++++*+++ Angle PSI ILE 100 113.00 143.00 18 20.11 44.36 +++++++*++++++++++ Angle PHI ILE 101 252.00 274.00 12 9.65 46.13 +++ + *+++ ++ ++ Angle PSI ILE 101 107.00 131.00 10 6.58 24.69 ++ ++ ++++* + Angle PHI GLN 102 231.00 287.00 7 4.17 19.47 ++ ++ + *+ Angle PSI GLN 102 122.00 152.00 13 9.76 49.20 +*++++++ ++ + + + Angle PHI VAL 105 255.00 287.00 6 4.00 17.47 * + + + + + 53 violated distance constraints. 82 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 4.30 +/- 0.75 A (2.80..6.17 A) Average heavy atom RMSD to mean : 4.88 +/- 0.81 A (3.21..6.93 A)