Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 433.34 28 259.4 2.67 287 159.6 0.96 64 1478.2 75.41 2 439.12 45 247.6 3.02 253 135.6 1.21 63 1374.3 64.29 3 459.81 35 250.9 2.96 285 162.0 1.29 64 1501.1 90.72 4 462.91 31 238.2 2.71 338 175.8 1.08 61 1550.0110.02 5 464.30 44 259.6 2.73 290 157.1 0.82 69 1493.8 70.19 6 473.17 40 260.6 3.71 293 154.1 0.83 59 1430.4 75.53 7 476.36 37 270.6 3.63 299 163.3 1.08 78 1409.6 72.36 8 480.88 41 262.2 3.33 307 173.3 1.07 70 1429.5 73.13 9 482.19 37 253.3 3.31 330 176.3 1.54 60 1409.9 74.49 10 487.15 40 266.0 2.99 352 190.9 1.44 63 1353.8 55.78 11 492.45 30 252.8 3.21 329 185.4 1.19 58 1342.3133.90 12 494.01 36 257.0 2.85 319 175.7 1.21 67 1677.1 87.91 13 494.66 41 265.3 3.48 321 171.5 1.06 72 1498.0 70.54 14 495.40 40 267.4 3.39 354 190.6 1.29 59 1288.5 55.37 15 500.61 32 253.5 3.05 355 191.5 1.57 73 1755.8 75.57 16 501.13 44 278.4 3.27 318 172.1 1.09 66 1510.2 59.98 17 501.21 42 254.6 3.71 362 190.1 1.21 68 1507.2 84.45 18 505.93 40 251.2 2.95 362 191.4 1.01 60 1452.1104.40 19 507.27 29 260.3 3.18 378 198.5 1.40 73 1697.6 94.11 20 510.20 37 275.8 2.71 328 183.3 1.07 71 1852.4 83.86 Ave 483.10 37 259.2 3.14 323 174.9 1.17 66 1500.6 80.60 +/- 21.41 5 9.4 0.32 31 15.6 0.20 6 141.1 18.75 Min 433.34 28 238.2 2.67 253 135.6 0.82 58 1288.5 55.37 Max 510.20 45 278.4 3.71 378 198.5 1.57 78 1852.4133.90 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 HA VAL 73 - HB3 PRO 104 2.98 7 1.15 2.38 + + * + ++ + # peak 301 # SUP 1.31 HD3 PRO 52 - HA VAL 73 # SUP 3.29 HA VAL 73 - HB3 GLU- 75 # SUP 0.58 HA VAL 73 - HB2 ASP- 82 # SUP 0.18 HG2 GLN 16 - HA VAL 73 # SUP 0.82 HA VAL 73 - HG3 GLU- 109 # SUP 0.26 HA VAL 73 - HG3 GLU- 107 # SUP 0.43 HA VAL 73 - HG2 PRO 104 # SUP 1.39 Upper HD3 PRO 52 - HA THR 106 3.67 8 1.37 3.09 + + ++ +* ++ # peak 529 # SUP 1.97 HA SER 49 - HD3 PRO 52 # SUP 2.12 HB2 PRO 104 - HA THR 106 # SUP 0.24 Upper HD3 PRO 52 - HA ARG+ 53 2.90 18 1.86 2.52 +++++++ ++++++ ++*++ # peak 938 # SUP 2.86 HA ARG+ 53 - HB3 GLU- 54 # SUP 1.41 Upper QG2 ILE 48 - HD3 PRO 52 3.28 6 1.08 1.77 * ++++ + # peak 952 # SUP 3.57 QG2 ILE 48 - HA VAL 73 # SUP 0.52 QG2 ILE 48 - HA TRP 51 # SUP 0.61 Upper HD3 PRO 52 - HA ARG+ 84 2.87 9 1.14 2.20 + + +++*+ ++ # peak 991 # SUP 2.70 HD3 PRO 52 - HA GLU- 75 # SUP 2.52 HD3 PRO 52 - HA GLU- 56 # SUP 1.93 HD3 PRO 52 - HA SER 85 # SUP 1.20 HD3 PRO 52 - HA LYS+ 108 # SUP 1.61 HA GLU- 56 - HG3 GLU- 64 # SUP 0.28 HA GLU- 56 - HA1 GLY 58 # SUP 1.68 Upper HG LEU 74 - HA GLU- 75 3.21 7 1.05 2.86 * + + ++ ++ # peak 997 # SUP 1.77 HG LEU 74 - HA ARG+ 84 # SUP 0.49 HG2 LYS+ 78 - HA ARG+ 84 # SUP 0.20 HG LEU 74 - HA SER 85 # SUP 0.09 QG1 VAL 47 - HA ARG+ 84 # SUP 0.09 HA SER 85 - QG2 VAL 99 # SUP 0.02 QG2 VAL 73 - HA SER 85 # SUP 0.02 HA SER 85 - HD3 LYS+ 120 # SUP 0.02 QD1 LEU 17 - HA SER 85 # SUP 0.02 HA ARG+ 84 - QG2 VAL 99 # SUP 0.02 HA SER 85 - QG1 VAL 105 # SUP 0.02 HA ARG+ 84 - HD3 LYS+ 120 # SUP 0.02 QG2 VAL 73 - HA ARG+ 84 # SUP 0.02 Upper HD3 PRO 52 - HA GLU- 75 2.61 16 1.52 1.85 +++++++++ + +*++++ # peak 1014 # SUP 2.52 HD3 PRO 52 - HA LYS+ 108 # SUP 1.61 HD3 PRO 52 - HA ARG+ 84 # SUP 2.70 HD3 PRO 52 - HA GLU- 56 # SUP 1.93 HA GLU- 18 - HD3 PRO 52 # SUP 4.22 HA GLU- 12 - HD3 PRO 52 # SUP 1.16 HD3 PRO 52 - HA SER 85 # SUP 1.20 HA SER 85 - HA PRO 86 # SUP 1.00 HA VAL 73 - HA LYS+ 108 # SUP 0.83 HD3 PRO 52 - HA GLU- 109 # SUP 0.76 HA VAL 73 - HA GLU- 109 # SUP 0.26 Upper HB3 LEU 67 - HG LEU 74 3.28 8 1.24 2.55 + ++ * +++ + # peak 1365 # SUP 4.56 HB3 LEU 67 - HB ILE 68 # SUP 2.52 HB3 LEU 67 - HD2 LYS+ 111 # SUP 0.69 Upper HG12 ILE 19 - HB3 LYS+ 20 3.34 6 1.06 2.34 ++ + + * + # peak 1849 # SUP 2.68 QD1 ILE 19 - HB3 LYS+ 20 # SUP 2.56 HB2 LYS+ 20 - QG2 VAL 94 # SUP 2.61 HB3 LYS+ 20 - QG2 VAL 94 # SUP 2.17 HG12 ILE 19 - HB2 LYS+ 20 # SUP 2.42 QD1 ILE 19 - HB2 LYS+ 20 # SUP 2.30 Upper HN GLU- 50 - HD3 PRO 52 3.47 19 1.95 2.71 +++++++++++ +++++++* # peak 1959 # SUP 2.74 HD3 PRO 52 - HN ASN 76 # SUP 0.95 HD3 PRO 52 - HN VAL 99 # SUP 1.44 HD3 PRO 52 - HN GLY 114 # SUP 0.56 HD3 PRO 52 - HN GLU- 109 # SUP 0.39 HD3 PRO 52 - HN LYS+ 108 # SUP 0.96 Upper HD3 PRO 52 - HN ALA 91 3.26 8 1.55 3.48 + + + + * ++ + # peak 2173 # SUP 1.91 HN ASP- 28 - HD3 PRO 52 # SUP 1.35 HN LEU 9 - HD3 PRO 52 # SUP 1.41 HN HIS+ 8 - HD3 PRO 52 # SUP 0.92 HN GLN 16 - HD3 PRO 52 # SUP 3.51 HD3 PRO 52 - HN ASN 89 # SUP 0.73 HD3 PRO 52 - HN VAL 99 # SUP 1.44 HN VAL 99 - HB3 GLN 102 # SUP 0.52 Upper HD3 PRO 52 - HG3 ARG+ 53 3.34 6 1.22 3.27 ++++* + # peak 2547 # SUP 1.94 HD3 PRO 52 - HG3 PRO 86 # SUP 0.52 Upper HD3 PRO 52 - HG3 ARG+ 53 2.69 9 1.38 2.25 ++++ + + + *+ # peak 2570 # SUP 1.94 HB2 GLN 16 - HG3 ARG+ 53 # SUP 0.23 HD3 PRO 52 - HG3 PRO 86 # SUP 0.52 HD3 PRO 52 - HG2 PRO 86 # SUP 0.52 HB2 ARG+ 84 - HG3 PRO 86 # SUP 0.20 HB3 GLU- 50 - HG3 ARG+ 53 # SUP 0.02 HG3 PRO 86 - HB VAL 94 # SUP 0.09 HB3 GLU- 50 - HG3 PRO 86 # SUP 0.02 HB ILE 48 - HG3 ARG+ 53 # SUP 0.02 HB ILE 48 - HG3 PRO 86 # SUP 0.02 HB2 GLN 16 - HG3 PRO 86 # SUP 0.02 HG2 PRO 86 - HB VAL 94 # SUP 0.09 HB3 GLU- 50 - HG2 PRO 86 # SUP 0.02 Upper HA LYS+ 60 - HB THR 61 2.42 20 2.18 2.51 ++++++++*+++++++++++ # peak 3343 # SUP 1.55 HD3 PRO 52 - HB THR 61 # SUP 2.20 Upper HG3 PRO 31 - HA ILE 68 4.37 12 1.60 2.52 ++++ +++ + + ++ * # peak 3433 # SUP 0.75 HG3 PRO 31 - HA PHE 34 # SUP 0.43 Upper HD3 PRO 52 - HG3 LYS+ 108 3.86 6 1.22 3.02 + ++ *+ + # peak 3464 # SUP 1.56 HD3 PRO 52 - HG3 LYS+ 55 # SUP 1.23 HA LYS+ 44 - HG3 LYS+ 108 # SUP 0.02 HA ARG+ 53 - HG3 LYS+ 108 # SUP 0.26 Upper HD3 PRO 52 - HN GLU- 54 3.84 8 1.26 2.64 + + *+++ ++ # peak 3501 # SUP 3.37 HD3 PRO 52 - HN LYS+ 66 # SUP 1.49 Upper HN MET 97 - HA HIS+ 98 3.59 7 1.35 2.31 + + + +* + + # peak 71 # SUP 1.26 HA ALA 33 - HN MET 97 # SUP 1.00 Upper HN LEU 17 - HA ALA 33 3.79 6 1.02 3.21 + + + ++ * # peak 163 # SUP 2.33 HN THR 96 - HA HIS+ 98 # SUP 0.47 HA ALA 33 - HN THR 96 # SUP 0.55 HN LEU 17 - HA HIS+ 98 # SUP 0.09 HN LEU 17 - HA GLN 102 # SUP 0.10 Upper HD3 PRO 52 - HN VAL 73 3.13 8 1.24 2.52 + *+++ ++ + # peak 218 # SUP 2.84 HG3 PRO 31 - HN VAL 73 # SUP 0.54 HN VAL 73 - HB2 GLU- 75 # SUP 0.16 HN VAL 73 - HG3 PRO 104 # SUP 0.52 HB ILE 29 - HN VAL 73 # SUP 0.17 HB3 LYS+ 55 - HN VAL 73 # SUP 0.02 Upper HN ILE 68 - HN HIS+ 98 4.18 6 1.03 2.22 + + * + + + # peak 460 # SUP 0.91 HN ILE 68 - HN ALA 70 # SUP 0.99 Upper HB3 LYS+ 20 - HN VAL 94 3.54 6 1.02 1.85 + +++ +* # peak 506 # SUP 2.22 HB2 LYS+ 20 - HN VAL 94 # SUP 1.84 HG3 LYS+ 20 - HN VAL 94 # SUP 2.08 HD3 LYS+ 20 - HN VAL 94 # SUP 1.55 HG13 ILE 19 - HN VAL 94 # SUP 1.00 HG LEU 74 - HN VAL 94 # SUP 0.43 QB ALA 91 - HN VAL 94 # SUP 0.17 QG2 THR 39 - HN VAL 94 # SUP 0.09 Upper HN HIS+ 14 - HE22 GLN 16 4.75 6 0.82 1.95 +* + +++ # peak 635 # SUP 1.13 HN HIS+ 14 - HN SER 27 # SUP 0.33 HN HIS+ 14 - HN LYS+ 111 # SUP 0.30 HN HIS+ 14 - HN ILE 19 # SUP 0.02 Upper HB2 LEU 67 - HN THR 106 3.10 12 1.32 2.30 ++ * + +++++++ + # peak 718 # SUP 0.78 HD3 PRO 52 - HN THR 106 # SUP 2.31 HN LYS+ 81 - HD2 LYS+ 120 # SUP 0.56 HD3 PRO 52 - HN LYS+ 81 # SUP 1.68 HG3 LYS+ 78 - HN LYS+ 81 # SUP 0.93 HD3 LYS+ 66 - HN THR 106 # SUP 0.58 HG2 LYS+ 66 - HN THR 106 # SUP 0.27 HD3 LYS+ 66 - HN LYS+ 81 # SUP 0.09 Upper HD3 PRO 52 - HN THR 61 4.10 8 1.26 2.49 + +++ *+ + + # peak 1039 # SUP 2.12 HN THR 61 - HB VAL 62 # SUP 1.62 HN THR 61 - HB3 PRO 112 # SUP 0.24 HN THR 61 - HG2 PRO 86 # SUP 0.28 HN THR 61 - HG3 PRO 86 # SUP 0.58 HN THR 61 - HB3 GLU- 75 # SUP 0.09 Upper HN GLU- 50 - HD3 PRO 52 4.32 7 1.24 2.03 *++ + ++ + # peak 1182 # SUP 2.74 HN GLU- 50 - HA1 GLY 58 # SUP 0.14 Upper HB3 GLN 16 - HN PHE 34 4.13 10 1.28 2.05 + + ++ + ++*+ + # peak 1190 # SUP 2.33 HN PHE 34 - HD3 PRO 52 # SUP 3.23 HN PHE 34 - HB3 PRO 35 # SUP 1.31 HN PHE 34 - HB3 MET 118 # SUP 0.29 HN PHE 34 - HB3 GLU- 54 # SUP 0.08 Upper HN PHE 34 - HD3 PRO 52 2.95 6 1.17 3.63 + *+ + ++ # peak 116 # SUP 3.23 HD3 PRO 52 - HN ILE 101 # SUP 2.58 HD3 PRO 52 - HN VAL 62 # SUP 1.70 HD3 PRO 52 - HN GLU- 56 # SUP 1.14 HD3 PRO 52 - HN THR 95 # SUP 3.65 HD3 PRO 52 - QG2 VAL 62 # SUP 1.33 HA LYS+ 44 - QG2 VAL 62 # SUP 0.24 Upper HG12 ILE 19 - HD3 PRO 52 3.53 6 1.18 3.71 + * + + + + # peak 1150 # SUP 4.75 HG12 ILE 19 - HB THR 95 # SUP 0.53 HD3 PRO 52 - HA LEU 90 # SUP 1.06 HB2 GLU- 75 - HA LEU 90 # SUP 0.61 HA LEU 90 - HG3 PRO 116 # SUP 0.21 HA LEU 90 - HB2 PRO 116 # SUP 0.21 Upper HN LYS+ 20 - HD3 PRO 52 3.00 12 1.54 2.71 + *++ ++ + +++++ # peak 3331 # SUP 5.56 HD3 PRO 52 - HN VAL 73 # SUP 2.84 HD3 PRO 52 - HN VAL 80 # SUP 1.19 HN THR 39 - HD3 PRO 52 # SUP 1.19 HG12 ILE 19 - HA1 GLY 71 # SUP 1.97 QG1 VAL 62 - HA1 GLY 71 # SUP 1.16 HA1 GLY 71 - QG2 VAL 94 # SUP 0.87 QD1 ILE 19 - HA1 GLY 71 # SUP 0.83 Upper HD3 PRO 52 - HA PRO 104 3.16 7 1.29 2.93 * + + + ++ + # peak 3611 # SUP 5.14 HD3 PRO 52 - HA PRO 112 # SUP 1.38 HB3 PRO 52 - HA PRO 104 # SUP 0.92 HA PRO 104 - HG3 MET 118 # SUP 0.09 HD3 PRO 52 - QE TYR 83 # SUP 1.70 Upper HD3 PRO 52 - HN ILE 68 3.32 14 1.79 3.39 + + ++++++++*+ ++ # peak 467 # SUP 3.21 HN ASP- 36 - HD3 PRO 52 # SUP 1.59 HD3 PRO 52 - HN GLN 102 # SUP 2.57 HN HIS+ 4 - HA PRO 116 # SUP 1.04 HN HIS+ 4 - HA ASP- 115 # SUP 0.53 HN HIS+ 4 - HD3 PRO 52 # SUP 1.64 HN HIS+ 4 - HA ASN 15 # SUP 0.02 HN HIS+ 4 - HA LYS+ 113 # SUP 0.02 Upper HB2 GLN 16 - HN ALA 33 2.74 8 1.16 2.68 +* + ++ +++ # peak 2630 # SUP 2.15 HB2 GLN 16 - HN ASN 119 # SUP 0.81 HB2 GLN 16 - HN GLU- 45 # SUP 1.17 HB2 GLN 16 - HN LYS+ 120 # SUP 0.52 HN ALA 33 - HD3 PRO 52 # SUP 3.59 HB2 GLN 16 - HN SER 41 # SUP 0.67 HD3 PRO 52 - HN ASN 119 # SUP 1.16 HD3 PRO 52 - HN VAL 105 # SUP 3.85 HN GLU- 45 - HD3 PRO 52 # SUP 2.19 HD3 PRO 52 - HN LYS+ 120 # SUP 1.43 HG LEU 17 - QG2 ILE 29 # SUP 1.85 HG LEU 17 - HG12 ILE 29 # SUP 1.90 HG LEU 17 - HG LEU 74 # SUP 1.73 Upper HD3 PRO 52 - HB ILE 68 3.16 6 1.14 2.57 ++ * ++ + # peak 702 # SUP 3.92 HB3 LEU 43 - HB ILE 68 # SUP 0.38 HB2 LEU 43 - HB ILE 68 # SUP 0.38 HN THR 106 - HA ASP- 115 # SUP 0.68 HD3 PRO 52 - HN THR 106 # SUP 2.31 HD3 PRO 52 - HN LYS+ 81 # SUP 1.68 HA ASN 15 - HN LYS+ 81 # SUP 0.31 HA ASN 15 - HN THR 106 # SUP 0.08 HA VAL 40 - HN THR 106 # SUP 0.02 HA HIS+ 5 - HN THR 106 # SUP 0.02 Upper HN LYS+ 20 - HD3 PRO 52 3.51 8 1.36 3.02 +* + ++ + ++ # peak 3337 # SUP 5.56 HN LYS+ 20 - HA PRO 116 # SUP 0.38 HN LYS+ 20 - HA ASP- 115 # SUP 0.39 HN LYS+ 20 - HA LYS+ 113 # SUP 0.02 HA ASN 15 - HN LYS+ 20 # SUP 0.02 HA PHE 21 - HD3 PRO 52 # SUP 2.92 Upper HN GLN 16 - HD3 PRO 52 3.72 10 1.54 2.83 +++ + + + + * ++ # peak 222 # SUP 3.51 HN ASP- 28 - HD3 PRO 52 # SUP 1.35 HD3 PRO 52 - HN THR 106 # SUP 2.31 HD3 PRO 52 - HN ASN 89 # SUP 0.73 HN HIS+ 8 - HD3 PRO 52 # SUP 0.92 HN LEU 9 - HD3 PRO 52 # SUP 1.41 HD3 PRO 52 - HN ALA 91 # SUP 1.91 HD3 PRO 52 - HN ASP- 115 # SUP 0.68 HN GLN 16 - HB2 PRO 86 # SUP 0.29 HN HIS+ 7 - HD3 PRO 52 # SUP 0.11 HA PRO 31 - HN VAL 73 # SUP 1.01 HD3 PRO 52 - HN VAL 73 # SUP 2.84 HA2 GLY 30 - HN VAL 73 # SUP 0.15 Upper HD3 PRO 52 - HN VAL 94 2.93 8 1.25 2.09 *+ + + +++ + # peak 1389 # SUP 2.03 HD3 PRO 52 - HN VAL 105 # SUP 3.85 HA2 GLY 26 - HD3 PRO 52 # SUP 2.04 HA1 GLY 26 - HD3 PRO 52 # SUP 1.47 HA2 GLY 26 - HA ILE 48 # SUP 0.63 HA1 GLY 26 - HA ILE 48 # SUP 0.64 Upper HN GLU- 18 - HD3 PRO 52 3.28 11 1.41 2.62 + ++++*+ + ++ + # peak 1807 # SUP 4.69 HN HIS+ 4 - HD3 PRO 52 # SUP 1.64 HN GLU- 10 - HD3 PRO 52 # SUP 1.23 HG13 ILE 48 - HD3 PRO 52 # SUP 2.68 Upper HA GLU- 18 - HD3 PRO 52 3.30 6 0.89 2.24 * + ++ ++ # peak 721 # SUP 4.22 HA HIS+ 4 - HD3 PRO 52 # SUP 0.75 HA LYS+ 44 - HD3 PRO 52 # SUP 1.40 HA HIS+ 4 - HA1 GLY 58 # SUP 0.31 HA ASN 76 - HN LYS+ 81 # SUP 0.74 HA VAL 73 - HN THR 106 # SUP 1.40 HA VAL 73 - HN LYS+ 81 # SUP 1.53 HA SER 77 - HN LYS+ 81 # SUP 0.80 HD3 PRO 52 - HN THR 106 # SUP 2.31 HD3 PRO 52 - HN LYS+ 81 # SUP 1.68 HN LYS+ 81 - HA CYS 123 # SUP 0.33 HA LYS+ 55 - HN LYS+ 81 # SUP 0.36 HN LYS+ 81 - HA ALA 103 # SUP 0.47 HB THR 46 - HN LYS+ 81 # SUP 0.17 HA ASN 76 - HN THR 106 # SUP 0.08 HA LYS+ 32 - HN LYS+ 81 # SUP 0.26 Upper HN PHE 21 - HD3 PRO 52 3.41 13 1.67 2.44 + +++*++ ++ + +++ # peak 3650 # SUP 2.64 HN ARG+ 22 - HD3 PRO 52 # SUP 2.25 HD3 PRO 52 - HN THR 96 # SUP 1.77 HD3 PRO 52 - HN GLN 102 # SUP 2.57 HD3 PRO 52 - HN MET 97 # SUP 1.37 HA ALA 33 - HD3 PRO 52 # SUP 3.66 HD3 PRO 52 - HA GLN 102 # SUP 2.33 HD3 PRO 52 - HA HIS+ 98 # SUP 1.87 Upper HD3 PRO 52 - QD2 LEU 67 3.33 12 1.70 3.18 + ++++ +++ + + *+ # peak 769 # SUP 2.55 HD3 PRO 52 - HG12 ILE 100 # SUP 2.08 HD3 PRO 52 - QG2 ILE 101 # SUP 2.19 Upper HN ALA 33 - HD3 PRO 52 2.95 6 0.89 3.71 + + + ++ * # peak 140 # SUP 3.59 HD3 PRO 52 - HN LYS+ 120 # SUP 1.43 HD3 PRO 52 - HN ASN 119 # SUP 1.16 HN GLU- 45 - HD3 PRO 52 # SUP 2.19 HN SER 41 - HD3 PRO 52 # SUP 0.94 HD3 PRO 52 - HN LYS+ 117 # SUP 0.52 HN ALA 11 - HD3 PRO 52 # SUP 0.73 QD1 LEU 9 - HD3 PRO 52 # SUP 2.21 QD1 LEU 9 - HB VAL 40 # SUP 1.50 QD1 LEU 9 - HA1 GLY 58 # SUP 0.72 Upper HD3 PRO 52 - HG12 ILE 101 3.22 9 1.27 3.21 ++ + + +* +++ # peak 3681 # SUP 2.43 HD3 PRO 52 - HG3 ARG+ 84 # SUP 2.16 HG12 ILE 101 - HB3 LYS+ 110 # SUP 0.02 HB3 GLU- 75 - HG12 ILE 101 # SUP 0.31 QD PHE 21 - HD3 PRO 52 # SUP 2.72 HD22 ASN 15 - HD3 PRO 52 # SUP 2.15 HD3 PRO 52 - HD21 ASN 119 # SUP 1.45 Upper HD3 PRO 52 - HN ALA 103 3.51 7 1.11 3.00 +*+++ + + # peak 51 # SUP 3.42 HA ASN 15 - HN ALA 103 # SUP 0.50 HN ALA 103 - HA ASP- 115 # SUP 0.32 HN ALA 103 - HA PRO 116 # SUP 0.34 HA VAL 40 - HN ALA 103 # SUP 0.02 HA HIS+ 5 - HN ALA 103 # SUP 0.02 HN ALA 103 - HA MET 118 # SUP 0.02 HD3 PRO 52 - HN ILE 101 # SUP 2.58 HG3 ARG+ 53 - HN ILE 101 # SUP 0.60 HB3 GLU- 75 - HN ILE 101 # SUP 0.43 HB3 GLU- 10 - HN ILE 101 # SUP 0.15 HN ILE 101 - HB2 LYS+ 110 # SUP 0.45 HN ILE 101 - HB3 LYS+ 110 # SUP 0.25 HN ILE 101 - HD3 LYS+ 110 # SUP 0.10 Upper HD3 PRO 52 - HB2 LYS+ 120 3.67 10 1.52 3.31 +++++ +*+ + + # peak 3409 # SUP 2.25 HG13 ILE 19 - HD3 PRO 52 # SUP 4.51 HD3 PRO 52 - HB3 SER 69 # SUP 1.76 Upper HD3 PRO 52 - QG2 VAL 62 3.30 11 1.58 2.78 + ++*++ + + ++ + # peak 3633 # SUP 1.33 HD3 PRO 52 - QG2 VAL 73 # SUP 2.89 HD3 PRO 52 - QG2 VAL 99 # SUP 1.85 HD3 PRO 52 - HN LYS+ 60 # SUP 2.24 HD3 PRO 52 - HN ASN 57 # SUP 1.75 HN LYS+ 32 - HD3 PRO 52 # SUP 1.32 Upper HA ILE 29 - HD3 PRO 52 2.64 6 0.95 2.57 + + + + + * # peak 2867 # SUP 3.48 HD3 PRO 52 - HA THR 106 # SUP 1.97 HD3 PRO 52 - HA VAL 94 # SUP 3.27 QD2 LEU 90 - HA PRO 116 # SUP 0.59 QD2 LEU 90 - HA LYS+ 113 # SUP 0.40 HD3 PRO 52 - QD2 LEU 90 # SUP 0.57 HA ASN 15 - QD2 LEU 90 # SUP 0.02 QD2 LEU 90 - HA ASP- 115 # SUP 0.02 Angle PHI LEU 17 229.00 273.00 11 12.99 44.21 ++ +++ + ++*+ + Angle PSI LEU 17 116.00 146.00 18 29.29 133.90 ++++ +++++*++ ++++++ Angle PHI ILE 19 239.00 273.00 12 14.86 50.46 + *+ + +++++++ + Angle PSI ILE 19 124.00 144.00 20 44.46 87.91 +++++++++++*++++++++ Angle PHI LYS+ 20 204.00 242.00 18 21.55 48.36 +*++ ++++++++++ ++++ Angle PSI LYS+ 20 128.00 162.00 18 34.87 70.12 + ++++++++++*++++ ++ Angle PHI PHE 21 237.00 261.00 17 26.28 75.57 + +++ ++++++++*+++ + Angle PSI PHE 21 106.00 132.00 15 18.68 53.49 + ++ +++ *++++ ++++ Angle PHI ARG+ 22 225.00 267.00 17 24.08 56.85 +++++*+++++ ++ + +++ Angle PSI ARG+ 22 107.00 141.00 17 18.43 51.37 ++++++ ++++ ++++*++ Angle PHI THR 24 276.00 298.00 11 7.25 26.02 *+ ++ ++++++ + Angle PSI THR 24 313.00 345.00 6 5.88 39.06 +++ + * + Angle PHI ASP- 25 248.00 276.00 7 5.09 31.25 + + + * + + + Angle PSI ASP- 25 359.00 25.00 8 4.93 25.32 +* + + + +++ Angle PHI ASP- 28 210.00 256.00 8 5.93 35.28 + ++ + ++* + Angle PSI ASP- 28 127.00 157.00 7 6.65 36.47 * +++ ++ + Angle PHI ILE 29 214.00 268.00 11 10.60 41.52 ++* + +++ ++ + + Angle PSI ILE 29 109.00 149.00 9 6.56 24.10 + + +* + ++ ++ Angle PSI PRO 31 128.00 150.00 20 27.35 40.37 ++++++++++++*+++++++ Angle PHI LYS+ 32 205.00 253.00 17 21.95 42.29 ++++++ +++++ ++*+++ Angle PSI LYS+ 32 137.00 157.00 16 19.70 43.10 ++*+ + ++++ +++++++ Angle PHI ALA 33 246.00 278.00 16 27.90 60.30 + +++++ +++*+ ++++ + Angle PSI ALA 33 120.00 148.00 12 11.76 58.45 + ++ ++ ++++ + +* Angle PHI PHE 34 222.00 260.00 12 12.30 39.74 + + ++ +*++ + + ++ Angle PSI PHE 34 116.00 164.00 14 15.37 39.07 +++++ +*++ +++++ Angle PSI PRO 35 119.00 149.00 7 4.70 15.74 * + + + + ++ Angle PHI THR 38 261.00 293.00 7 3.68 16.01 * ++++ + + Angle PSI THR 38 113.00 153.00 8 3.70 16.19 + +++ +++ * Angle PHI SER 41 281.00 301.00 11 5.98 21.07 ++ *+ +++++ + + Angle PSI SER 41 309.00 329.00 15 8.13 26.16 ++++ ++++++ +++ +* Angle PHI ALA 42 282.00 302.00 14 7.17 15.07 ++ + +++++++++ *+ Angle PSI ALA 42 314.00 334.00 9 5.10 20.21 + ++ + + *+++ Angle PHI LEU 43 283.00 303.00 10 5.22 20.88 ++ + + + + + *+ + Angle PSI LYS+ 44 314.00 10.00 6 5.50 28.40 + + + + * + Angle PSI GLU- 45 311.00 337.00 9 5.53 21.06 +*++ + + + + + Angle PHI THR 46 286.00 306.00 8 5.17 17.58 *+ + + + + + + Angle PSI THR 46 307.00 333.00 9 4.66 14.31 ++ ++ ++ + +* Angle PHI VAL 47 286.00 306.00 8 5.46 18.19 ++ + + ++ *+ Angle PSI VAL 47 304.00 324.00 13 10.72 41.79 +* + + ++++ +++ ++ Angle PHI ILE 48 291.00 311.00 10 9.48 31.66 ++ + ++ + + *+ + Angle PSI ILE 48 308.00 328.00 13 12.28 43.79 + +++ +* +++++ ++ Angle PHI TRP 51 251.00 281.00 11 19.18 73.13 + +*+ +++++ ++ Angle PSI TRP 51 110.00 138.00 16 17.47 67.85 +++ ++++++ *+ +++++ Angle PHI ARG+ 53 285.00 305.00 16 23.90 104.40 + +++ + +++++++ +*++ Angle PSI ARG+ 53 314.00 334.00 11 11.26 32.07 + ++ + + +++*+ + Angle PHI GLU- 54 256.00 286.00 13 14.38 47.54 + ++++++++ *++ + Angle PSI GLU- 54 331.00 13.00 8 6.75 22.46 + + ++ + + *+ Angle PHI THR 61 232.00 276.00 19 24.20 54.48 +++++++++++++ +++*++ Angle PSI THR 61 147.00 175.00 12 11.28 35.59 + ++++ +++*++ + Angle PHI VAL 62 289.00 309.00 17 15.81 36.20 ++++++++++ ++ * ++++ Angle PHI VAL 65 225.00 259.00 10 6.00 16.30 + ++ ++ ++ +*+ Angle PSI VAL 65 92.00 130.00 19 18.35 36.93 ++++*++++++ ++++++++ Angle PHI LYS+ 66 235.00 281.00 8 5.41 22.92 *+ + +++ + + Angle PSI LYS+ 66 118.00 152.00 11 6.48 15.82 ++ + ++ *++ +++ Angle PHI LEU 67 223.00 259.00 8 7.70 34.74 + +* + ++++ Angle PSI LEU 67 135.00 155.00 13 14.58 43.42 + + +++ + *++++ ++ Angle PHI ILE 68 227.00 253.00 18 39.41 75.53 ++ ++*++++++++ +++++ Angle PSI ILE 68 110.00 146.00 9 10.82 47.26 * + + + + + ++ + Angle PHI SER 69 218.00 274.00 12 15.28 41.48 ++++ + + + ++ + +* Angle PSI SER 69 110.00 134.00 20 32.53 49.46 ++++*+++++++++++++++ Angle PHI LYS+ 72 235.00 261.00 11 9.39 35.32 + + *++ + + ++++ Angle PSI LYS+ 72 116.00 150.00 16 20.66 62.52 ++++++ ++ *+++ ++++ Angle PHI VAL 73 244.00 278.00 16 17.95 42.66 +++++++ ++ +++ ++*+ Angle PSI VAL 73 107.00 137.00 9 11.54 51.97 + *+ + + +++ + Angle PHI ASN 76 276.00 300.00 12 6.13 14.02 +++ ++ ++++ +*+ Angle PHI THR 79 222.00 272.00 18 15.00 29.23 ++ ++++++++++++++*+ Angle PSI THR 79 148.00 174.00 16 14.44 41.90 ++ +++++ + +++++ ++* Angle PSI VAL 80 313.00 333.00 15 11.45 28.27 ++ +++ + +++++++ *+ Angle PSI ARG+ 84 118.00 162.00 14 9.22 19.98 +++++++ +++++ * + Angle PHI SER 85 256.00 276.00 8 5.52 18.05 + * +++++ + Angle PSI SER 85 113.00 153.00 7 5.48 35.84 ++ + + * ++ Angle PHI GLY 92 77.00 97.00 9 4.02 15.34 + *+ +++ +++ Angle PSI GLY 92 349.00 11.00 12 11.13 30.20 +++ ++ + + ++* ++ Angle PHI ALA 93 251.00 297.00 11 9.31 41.35 + + + ++ ++*+ ++ Angle PSI ALA 93 109.00 151.00 13 13.34 44.96 + ++ ++ ++++ ++*+ Angle PHI VAL 94 245.00 279.00 15 28.77 123.61 ++++++ +++* +++++ Angle PSI VAL 94 119.00 147.00 15 17.98 44.17 + ++++*++ +++++ ++ Angle PHI THR 95 219.00 273.00 13 21.19 64.29 * ++ ++ ++ ++++++ Angle PSI THR 95 113.00 139.00 14 18.51 50.57 +++ ++ * +++ + ++++ Angle PHI THR 96 246.00 294.00 10 14.23 66.96 ++ + + + + + *++ Angle PSI THR 96 116.00 146.00 18 30.95 67.31 +++++++ ++++++++*++ Angle PHI MET 97 248.00 292.00 16 20.27 47.58 ++++ +++ +*+++++ ++ Angle PSI MET 97 120.00 166.00 9 8.43 31.81 + + + + + + +*+ Angle PHI HIS+ 98 248.00 288.00 8 5.69 22.64 + + + +* + ++ Angle PSI HIS+ 98 121.00 149.00 17 20.96 47.13 +*+ ++++++++++++ ++ Angle PHI VAL 99 242.00 268.00 19 23.02 55.97 +++++++++ ++++++*+++ Angle PSI VAL 99 121.00 143.00 20 27.57 46.16 ++++++++++++++*+++++ Angle PHI ILE 100 227.00 273.00 18 22.82 48.59 ++++++++++++ *+++++ Angle PSI ILE 100 113.00 143.00 19 53.97 110.02 +++*+++++++++++ ++++ Angle PHI ILE 101 252.00 274.00 20 43.31 65.40 ++++++++++++++++++*+ Angle PSI ILE 101 107.00 131.00 11 13.73 45.91 + *+ +++ +++ + + Angle PHI GLN 102 231.00 287.00 10 10.23 45.06 + +++ + ++++ * Angle PSI GLN 102 122.00 152.00 12 11.96 45.28 + + ++++++ +*+ + Angle PHI VAL 105 255.00 287.00 14 15.06 47.24 +++ *++++ + +++++ Angle PSI VAL 105 109.00 151.00 12 13.77 68.30 ++++ *+ ++++++ Angle PHI THR 106 251.00 289.00 14 14.60 59.98 + + ++++ + + +*++++ Angle PSI THR 106 112.00 150.00 11 6.00 19.21 + ++ ++++ *+ ++ 47 violated distance constraints. 97 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 10.09 +/- 1.62 A (7.16..14.42 A) Average heavy atom RMSD to mean : 10.52 +/- 1.55 A (7.67..14.44 A)