Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 85.37 49 85.7 2.90 50 43.3 0.52 31 484.1 30.08 2 91.00 44 81.9 2.49 54 46.6 0.86 39 538.5 26.12 3 92.54 51 88.6 2.18 58 46.0 0.56 38 557.7 44.06 4 95.00 55 88.7 2.46 57 46.0 0.55 44 604.1 34.49 5 97.33 52 89.1 2.51 69 46.3 0.65 43 664.7 31.83 6 97.89 54 91.6 2.53 78 55.9 0.58 41 542.9 29.63 7 97.94 53 92.7 2.45 59 48.8 0.63 37 574.0 36.63 8 98.21 44 88.7 2.93 59 43.3 0.56 43 602.2 46.19 9 100.36 54 93.6 2.01 66 55.0 0.73 34 519.1 33.43 10 101.64 61 97.5 2.39 72 52.6 0.71 46 654.1 29.48 11 101.66 49 93.7 3.04 67 48.4 0.76 43 594.9 25.47 12 101.87 57 89.3 2.54 59 50.7 0.53 40 593.5 33.25 13 102.00 48 87.0 2.26 85 57.4 0.74 35 540.1 38.06 14 102.23 46 88.6 2.46 73 51.3 0.76 40 551.2 47.86 15 104.10 49 87.8 2.90 76 55.0 0.64 34 555.5 44.13 16 104.99 47 91.7 3.15 74 50.4 0.62 36 600.7 39.46 17 105.06 47 92.0 2.44 78 57.5 0.82 44 635.2 45.12 18 105.19 53 91.6 2.50 64 48.9 0.53 40 662.7 45.12 19 105.33 64 98.6 2.48 56 47.4 0.62 39 561.3 28.37 20 105.43 51 86.9 1.78 77 57.9 0.88 46 714.3 38.93 Ave 99.76 51 90.3 2.52 67 50.4 0.66 40 587.5 36.39 +/- 5.31 5 3.8 0.33 10 4.6 0.11 4 55.3 7.01 Min 85.37 44 81.9 1.78 50 43.3 0.52 31 484.1 25.47 Max 105.43 64 98.6 3.15 85 57.9 0.88 46 714.3 47.86 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 QG2 VAL 40 - QD1 LEU 43 3.24 6 0.38 0.93 + + ++ * + # peak 260 # SUP 4.10 QD1 LEU 43 - QG1 VAL 47 # SUP 1.47 Upper HA ILE 29 - HG3 PRO 31 4.14 14 0.86 1.06 ++++++ + + ++*+++ # peak 554 # SUP 0.76 HG3 PRO 104 - HA THR 106 # SUP 0.46 HA THR 106 - HB2 LYS+ 108 # SUP 1.32 HB VAL 73 - HA THR 106 # SUP 0.02 Upper HD3 LYS+ 20 - HA ILE 29 3.81 7 0.49 1.21 ++ ++ ++* # peak 574 # SUP 0.46 HA ILE 29 - HG3 LYS+ 55 # SUP 0.02 HA ILE 29 - QG2 THR 38 # SUP 0.02 Upper QB ALA 42 - HB2 LEU 43 3.90 6 0.48 0.94 + + +* + + # peak 708 # SUP 3.69 Upper QG2 VAL 40 - QB ALA 42 4.11 6 0.49 0.95 ++ + * + + # peak 712 # SUP 2.93 QB ALA 42 - QG1 VAL 47 # SUP 0.23 QD1 LEU 17 - QB ALA 42 # SUP 0.02 QB ALA 42 - QG2 VAL 62 # SUP 0.02 QB ALA 42 - QG2 VAL 80 # SUP 0.02 QB ALA 42 - HB2 ARG+ 84 # SUP 0.02 Upper HB3 ASP- 28 - QG2 ILE 29 3.87 9 0.59 1.32 + ++++ +* + + # peak 865 # SUP 4.16 QG2 ILE 29 - HB3 GLU- 50 # SUP 0.09 Upper QD1 ILE 29 - HA TRP 51 3.61 7 0.55 1.38 + *+ ++++ # peak 980 # SUP 2.68 HA SER 27 - QD1 ILE 29 # SUP 0.68 HA2 GLY 26 - QD1 ILE 29 # SUP 0.02 Upper HB3 LEU 23 - QD1 ILE 29 3.92 7 0.50 0.84 + ++++ * + # peak 995 # SUP 0.75 QG1 VAL 13 - HB2 GLN 16 # SUP 0.95 HB2 GLN 16 - QD1 ILE 29 # SUP 0.02 Upper HB THR 39 - HA SER 85 3.68 7 0.45 1.44 + + ++ * + + # peak 1012 # SUP 1.78 HB THR 39 - HA ARG+ 84 # SUP 1.31 HB THR 39 - HA GLU- 75 # SUP 0.16 Upper HB VAL 40 - HA ASN 76 3.57 13 1.06 2.44 + + ++++ + +++*+ + # peak 1092 # SUP 1.72 HA GLU- 18 - HB VAL 40 # SUP 1.22 HA1 GLY 58 - HA ASN 76 # SUP 0.14 HA GLU- 18 - HB3 PRO 35 # SUP 0.36 Upper QD1 ILE 100 - QG2 ILE 101 2.62 8 0.50 1.46 + *+++ ++ + # peak 1199 # SUP 3.68 QG2 ILE 48 - QD1 ILE 100 # SUP 0.57 Upper QG2 VAL 40 - HB2 LEU 43 3.93 6 0.34 1.02 + ++ + + * # peak 1706 # SUP 3.27 HB2 LEU 74 - QG2 ILE 100 # SUP 0.02 Upper HE3 LYS+ 20 - QG2 THR 96 3.99 7 0.53 1.42 ++ + ++ + * # peak 1708 # SUP 1.27 Upper HB3 LYS+ 60 - QG2 THR 61 3.72 7 0.46 0.89 +* + + + ++ # peak 1919 # SUP 2.94 Upper HB3 GLU- 107 - HB2 LYS+ 108 2.40 15 0.82 1.21 ++ +++++ + *++++++ # peak 1974 # SUP 2.78 Upper HB2 GLU- 75 - HB3 PRO 86 2.40 8 0.65 2.30 +*+++ + + + # peak 2048 # SUP 2.18 HB2 GLU- 75 - HB2 PRO 86 # SUP 1.43 Upper HG3 ARG+ 53 - HB3 LYS+ 55 2.77 15 0.80 1.15 ++++++++ + * +++++ # peak 2054 # SUP 1.09 HB3 LYS+ 55 - HG3 LYS+ 63 # SUP 0.02 HB2 GLU- 75 - HB3 ARG+ 84 # SUP 0.09 Upper HB2 LEU 74 - HB2 GLU- 75 4.14 11 0.65 1.41 + + + + ++++ +*+ # peak 2059 # SUP 1.80 HG3 PRO 59 - HB2 GLU- 75 # SUP 0.50 HB2 LEU 43 - HB2 GLU- 75 # SUP 0.53 Upper HB3 GLU- 18 - QD PHE 34 4.04 12 0.61 1.45 + ++++++ + ++ + * # peak 2120 # SUP 2.16 HB3 GLU- 18 - QE PHE 34 # SUP 2.93 HB3 GLU- 18 - HZ PHE 34 # SUP 1.27 Upper HA ASN 15 - HB3 GLU- 18 4.19 6 0.51 1.14 + + + +* + # peak 2121 # SUP 1.60 HB3 GLU- 18 - HB THR 39 # SUP 1.75 Upper HB3 GLN 16 - HB2 LEU 17 2.84 17 0.89 1.45 +++++++*+++++ + +++ # peak 2146 # SUP 2.63 Upper HB3 GLU- 75 - HB3 PRO 86 3.13 12 0.64 1.34 ++ ++ + +*++ +++ # peak 2159 # SUP 0.75 HA1 GLY 58 - HB3 GLU- 75 # SUP 1.03 HB3 GLU- 75 - HB2 TYR 83 # SUP 0.08 Upper HB3 HIS+ 14 - HA ASN 15 3.76 6 0.62 1.26 *+ + +++ # peak 2177 # SUP 1.46 Upper HB2 GLU- 50 - HA1 GLY 58 3.92 6 0.46 1.03 + + + + + * # peak 2315 # SUP 3.02 HG3 GLU- 45 - HB2 GLU- 50 # SUP 2.82 Upper HB ILE 48 - HB3 GLU- 50 3.27 8 0.53 0.72 + ++ + +*++ # peak 2340 # SUP 1.09 Upper HG LEU 17 - HA ILE 29 4.03 18 1.32 2.14 ++++++++ +++ +*+++++ # peak 2617 # SUP 2.21 HG LEU 17 - HA ALA 93 # SUP 0.93 HG LEU 17 - HA ASP- 36 # SUP 1.17 Upper QD1 LEU 67 - HB ILE 68 3.44 18 0.88 1.34 +++ ++++++++*+ +++++ # peak 2675 # SUP 4.42 Upper HA1 GLY 30 - HG3 PRO 31 3.68 19 0.74 1.20 ++++++++++++++ ++*++ # peak 2696 # SUP 4.78 Upper HA1 GLY 30 - HG2 PRO 31 3.55 20 0.79 1.29 ++++++++++++++++*+++ # peak 2697 # SUP 5.91 Upper HB2 GLN 16 - QD2 LEU 17 3.44 12 0.68 1.53 +++++*+ +++ + + # peak 2702 # SUP 1.99 Upper QG2 VAL 40 - QE TYR 83 3.63 10 0.63 1.87 +++++ +++ * + # peak 2844 # SUP 0.85 QG2 VAL 40 - HZ3 TRP 51 # SUP 0.02 Upper HB3 ARG+ 22 - QG2 VAL 99 3.98 6 0.40 0.88 ++ + + + * # peak 2996 # SUP 5.45 QG2 VAL 99 - HB ILE 100 # SUP 2.73 HB3 MET 97 - QG2 VAL 99 # SUP 0.20 Upper HE3 LYS+ 20 - QD1 LEU 23 4.76 6 0.43 1.32 + + + ++ * # peak 3375 # SUP 2.06 QD1 LEU 23 - HA1 GLY 58 # SUP 0.75 Upper QD2 LEU 23 - HA1 GLY 58 4.33 13 0.72 2.00 + +++ ++ *++++ ++ # peak 3394 # SUP 1.91 QD2 LEU 23 - HB2 HIS+ 98 # SUP 1.78 QD2 LEU 23 - HB3 ASN 57 # SUP 0.25 QD2 LEU 23 - HE3 LYS+ 60 # SUP 0.24 Upper QD2 LEU 17 - HB3 PHE 34 4.58 8 0.49 1.23 + + +++ *++ # peak 3422 # SUP 0.91 Upper QD2 LEU 17 - HA ILE 29 4.30 8 0.42 1.31 + + * +++ ++ # peak 3424 # SUP 1.05 QD2 LEU 17 - HA ASP- 36 # SUP 0.89 QD2 LEU 17 - HA ALA 93 # SUP 1.37 QD2 LEU 17 - HA VAL 94 # SUP 0.83 Upper HZ2 TRP 51 - HG3 ARG+ 53 4.40 6 0.67 1.79 + * +++ + # peak 3494 # SUP 1.22 Upper HB2 GLN 16 - HN PHE 34 4.90 10 0.63 1.28 +*+++ ++ + + + # peak 3533 # SUP 1.48 HB2 GLN 16 - HN THR 95 # SUP 0.02 Upper HB3 LYS+ 20 - HA MET 97 4.52 9 0.60 1.28 ++*+++ + ++ # peak 3635 # SUP 1.11 HB3 LYS+ 20 - HA HIS+ 98 # SUP 0.70 HB3 LYS+ 20 - HA ALA 33 # SUP 0.02 Upper HB3 LYS+ 20 - HB ILE 29 4.37 6 0.50 1.20 + + + *+ + # peak 3637 # SUP 1.79 HB3 LYS+ 20 - HG3 PRO 31 # SUP 0.74 HB3 LYS+ 20 - HB2 GLU- 75 # SUP 0.02 Upper HA2 GLY 30 - HB3 PRO 31 4.65 10 0.56 1.16 + + +++ +* + ++ # peak 3656 # SUP 2.90 HA LYS+ 20 - HB3 PRO 31 # SUP 0.74 HA VAL 99 - HB ILE 101 # SUP 0.53 Upper QD1 ILE 100 - HN ILE 101 4.58 6 0.38 0.94 + +*++ + # peak 3786 # SUP 4.20 Upper HN MET 97 - HA HIS+ 98 4.02 20 0.84 1.54 ++++++++++++*+++++++ # peak 71 # SUP 1.51 Upper HB ILE 19 - HN THR 96 4.39 17 1.17 1.86 ++++++++ +++ +++*++ # peak 162 # SUP 5.70 HG LEU 17 - HN THR 96 # SUP 1.63 Upper QG2 VAL 40 - HN THR 96 5.08 8 0.63 1.62 + ++ ++ + + * # peak 165 # SUP 1.08 QG2 VAL 87 - HN THR 96 # SUP 0.16 QG1 VAL 80 - HN THR 96 # SUP 0.02 Upper HN THR 96 - HB3 MET 97 4.95 8 0.49 0.84 ++ + + * + ++ # peak 191 # SUP 2.96 HG3 ARG+ 84 - HN THR 96 # SUP 0.75 Upper HN GLU- 18 - HN THR 96 5.07 18 1.23 1.91 +++++++++++* ++++++ # peak 192 # SUP 4.90 Upper HB3 LYS+ 20 - HN THR 96 4.19 11 0.63 1.05 ++ ++ +*+ + + ++ # peak 212 # SUP 4.03 HB3 LEU 17 - HN THR 96 # SUP 1.27 Upper HN LEU 67 - HB2 LEU 74 4.34 12 0.70 1.27 +++++ +++ + + *+ # peak 275 # SUP 0.94 Upper HN LYS+ 78 - HB THR 79 3.86 20 1.12 1.32 +++++++++++++++*++++ # peak 300 # SUP 2.59 Upper QB ALA 42 - HN GLU- 75 4.36 12 0.76 1.96 *+++++ ++++ + + # peak 392 # SUP 0.53 HD3 LYS+ 60 - HN GLU- 75 # SUP 0.95 HN GLU- 75 - HD3 LYS+ 81 # SUP 0.02 Upper HN LYS+ 55 - HA1 GLY 58 4.50 7 0.53 1.40 + * ++ ++ + # peak 418 # SUP 1.13 HN LYS+ 55 - HG2 GLN 102 # SUP 0.02 HN LYS+ 55 - HB3 PRO 104 # SUP 0.02 Upper HB2 LEU 23 - HN VAL 99 4.12 18 1.01 1.83 +*+ ++++++++ +++++++ # peak 479 # SUP 0.02 HB ILE 29 - HN VAL 99 # SUP 0.02 HB2 GLU- 75 - HN VAL 99 # SUP 0.02 HB3 LYS+ 55 - HN VAL 99 # SUP 0.02 HD3 LYS+ 63 - HN VAL 99 # SUP 0.02 HG3 PRO 31 - HN VAL 99 # SUP 0.02 HN VAL 99 - HB3 GLN 102 # SUP 0.02 HB2 GLU- 10 - HN VAL 99 # SUP 0.02 Upper HB3 GLU- 18 - HN VAL 94 3.72 6 0.50 1.55 * + + + ++ # peak 510 # SUP 4.29 Upper HN LYS+ 32 - HA ALA 33 3.77 12 0.63 0.84 +++ + +++++ + *+ # peak 526 # SUP 1.53 Upper HA2 GLY 30 - HN LYS+ 32 4.42 14 0.65 1.12 +++++++ *+++ + ++ # peak 530 # SUP 3.25 HA LYS+ 20 - HN LYS+ 32 # SUP 0.25 Upper HN HIS+ 14 - HA ASN 15 4.32 9 0.47 0.89 ++ + + ++ ++ * # peak 642 # SUP 2.49 Upper HA ILE 19 - HN PHE 34 3.75 20 2.38 3.15 +++++++++++++++*++++ # peak 686 # SUP 0.02 Upper HG3 LYS+ 78 - HN LYS+ 81 3.48 15 0.76 1.30 +++* +++ + +++++++ # peak 718 # SUP 2.88 Upper HN SER 41 - HA ALA 42 4.31 9 0.48 1.01 + *+ + +++++ # peak 934 # SUP 2.31 HA GLU- 18 - HN SER 41 # SUP 1.61 HN SER 41 - HA ASN 76 # SUP 1.62 Upper HN LYS+ 60 - HN THR 61 3.54 6 0.38 1.11 + + ++ + * # peak 1036 # SUP 4.00 Angle PHI LEU 17 229.00 273.00 8 5.32 17.89 + + ++++ + * Angle PSI LEU 17 116.00 146.00 16 9.24 32.68 ++ +++++ + + ++++*++ Angle PHI ILE 19 239.00 273.00 8 6.25 32.22 ++ + + ++ + * Angle PSI ILE 19 124.00 144.00 8 6.95 28.37 + + + + + +*+ Angle PHI LYS+ 20 204.00 242.00 11 7.65 24.65 + +++ ++++ + +* Angle PHI ARG+ 22 225.00 267.00 7 5.06 18.64 *+ ++ + + + Angle PSI ASP- 28 127.00 157.00 18 9.49 16.77 ++++++++++*+ + +++++ Angle PHI ILE 29 214.00 268.00 18 12.45 19.68 +++++++++++*+++ +++ Angle PSI PRO 31 128.00 150.00 20 31.73 47.86 +++++++++++++*++++++ Angle PHI LYS+ 32 205.00 253.00 14 12.79 25.28 + +++++* ++ + ++ + + Angle PSI LYS+ 32 137.00 157.00 13 14.25 45.12 ++++ + ++ +++*+ + Angle PHI ALA 33 246.00 278.00 11 7.89 21.47 +++ ++ +++ + *+ Angle PHI PHE 34 222.00 260.00 11 7.37 25.16 + ++++ +++ + * + Angle PSI PHE 34 116.00 164.00 7 9.82 45.12 + + + + +*+ Angle PSI PRO 35 119.00 149.00 9 5.57 20.33 + +++++* + + Angle PHI THR 38 261.00 293.00 10 5.05 16.39 + + ++*+ ++ + + Angle PHI VAL 40 282.00 302.00 10 8.34 31.83 + * ++ + ++ +++ Angle PSI VAL 40 319.00 339.00 10 8.03 29.37 +++*+ +++ + + Angle PHI SER 41 281.00 301.00 10 5.62 14.38 + * + + + +++ ++ Angle PSI SER 41 309.00 329.00 8 5.37 20.25 + + + *+ + + + Angle PHI ALA 42 282.00 302.00 13 8.19 18.12 ++ +++++ +++ ++* Angle PHI LEU 43 283.00 303.00 6 2.71 11.04 * ++ ++ + Angle PSI LEU 43 314.00 338.00 7 4.57 16.46 + ++ ++ *+ Angle PHI LYS+ 44 263.00 301.00 18 14.62 23.56 + ++++++++++++*++ ++ Angle PHI GLU- 45 283.00 303.00 6 3.00 10.59 + * + +++ Angle PHI ILE 48 291.00 311.00 6 2.83 12.56 ++ + + * + Angle PSI ILE 48 308.00 328.00 6 3.36 9.21 +*+ + + + Angle PHI ARG+ 53 285.00 305.00 19 9.03 16.99 ++++++++++++*++ ++++ Angle PSI ARG+ 53 314.00 334.00 16 12.72 27.11 ++ +++++++ ++ +++*+ Angle PHI GLU- 54 256.00 286.00 16 17.31 34.49 ++ *+++++++ + +++++ Angle PSI GLU- 54 331.00 13.00 8 5.91 17.04 +++ + + +* + Angle PHI THR 61 232.00 276.00 9 5.39 14.91 + ++ ++ + ++* Angle PSI VAL 62 316.00 336.00 9 4.18 9.76 + +* ++ + +++ Angle PHI LYS+ 66 235.00 281.00 8 4.31 13.59 + + +* ++ + + Angle PSI LYS+ 66 118.00 152.00 9 5.63 13.33 + ++ ++ *++ + Angle PHI LEU 67 223.00 259.00 8 5.11 15.87 * ++ +++ + + Angle PSI LEU 67 135.00 155.00 8 4.80 15.63 ++ + * + + + + Angle PHI ILE 68 227.00 253.00 8 5.37 25.56 + + + + ++ * + Angle PSI SER 69 110.00 134.00 11 5.00 11.53 + ++++ + + + *++ Angle PSI LYS+ 72 116.00 150.00 7 7.98 36.63 + +* + + ++ Angle PHI ASN 76 276.00 300.00 8 5.69 19.52 ++ * + + ++ + Angle PHI THR 79 222.00 272.00 18 16.51 30.51 +++*++++++++++ + +++ Angle PSI THR 79 148.00 174.00 11 8.22 30.30 + + *+++ + + ++ + Angle PHI VAL 80 284.00 304.00 10 6.00 18.38 + + ++ + + * ++ + Angle PSI VAL 80 313.00 333.00 18 7.73 14.66 +++*++++++ +++ +++++ Angle PSI ARG+ 84 118.00 162.00 7 3.47 14.09 +* +++ + + Angle PHI SER 85 256.00 276.00 9 4.76 19.13 +* + +++ ++ + Angle PSI SER 85 113.00 153.00 7 4.67 33.25 ++ + *+ + + Angle PSI ALA 93 109.00 151.00 6 4.20 28.30 + * + +++ Angle PSI VAL 94 119.00 147.00 9 7.59 27.92 + ++ +++++ * Angle PSI THR 95 113.00 139.00 8 6.09 37.15 * ++ ++ ++ + Angle PHI THR 96 246.00 294.00 18 16.04 33.31 + +++++++ +++++++++* Angle PHI MET 97 248.00 292.00 18 17.98 28.56 *+++++++ +++ +++++++ Angle PHI HIS+ 98 248.00 288.00 11 9.54 38.06 ++ + +++ *+ ++ + Angle PSI HIS+ 98 121.00 149.00 9 5.09 12.72 + ++ + + * + ++ Angle PSI VAL 99 121.00 143.00 10 5.46 13.32 ++ + * + + ++++ Angle PSI ILE 100 113.00 143.00 16 14.02 23.49 +++++ ++*+++ +++++ Angle PHI VAL 105 255.00 287.00 9 4.53 11.63 +*+++ + + + + Angle PSI VAL 105 109.00 151.00 10 4.65 10.56 +*++ + +++ + + 61 violated distance constraints. 59 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 4.18 +/- 1.04 A (2.97..6.71 A) Average heavy atom RMSD to mean : 4.58 +/- 0.93 A (3.54..6.89 A)