Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 18.49 63 18.7 0.99 9 13.9 0.38 28 433.3 23.52 2 21.23 73 22.9 0.93 9 17.5 0.29 26 425.6 24.40 3 22.08 78 22.8 0.92 9 17.8 0.43 28 450.7 28.28 4 23.73 73 23.9 0.99 12 18.5 0.48 38 487.3 25.11 5 23.89 77 25.7 0.99 17 17.7 0.33 31 463.8 30.22 6 24.05 63 20.7 0.97 13 17.6 0.40 30 494.0 32.30 7 25.12 73 23.9 0.99 6 18.5 0.47 35 513.5 26.79 8 25.34 71 24.1 0.92 17 19.3 0.51 32 496.7 29.11 9 25.93 68 24.1 1.40 20 19.5 0.54 22 382.2 34.87 10 26.40 77 27.0 1.04 18 19.0 0.54 31 453.2 24.59 11 27.21 67 23.8 0.92 15 20.2 0.43 33 515.7 31.08 12 27.28 73 26.1 1.17 18 21.9 0.47 33 477.6 27.59 13 27.41 62 24.5 1.37 17 20.3 0.38 24 427.2 25.35 14 27.99 81 28.3 1.28 12 17.2 0.33 33 516.3 29.08 15 28.98 60 23.2 1.24 17 19.3 0.41 37 561.1 32.30 16 29.61 74 25.1 1.71 15 19.2 0.46 32 505.6 28.11 17 30.01 73 25.7 1.15 18 22.5 0.54 27 486.9 31.26 18 30.47 70 27.4 1.07 27 25.0 0.61 36 479.5 30.89 19 30.55 74 27.5 1.74 21 21.3 0.39 36 500.7 23.88 20 30.74 72 28.4 1.24 15 21.1 0.45 31 506.4 28.51 Ave 26.33 71 24.7 1.15 15 19.4 0.44 31 478.9 28.36 +/- 3.30 6 2.4 0.24 5 2.3 0.08 4 40.0 3.13 Min 18.49 60 18.7 0.92 6 13.9 0.29 22 382.2 23.52 Max 30.74 81 28.4 1.74 27 25.0 0.61 38 561.1 34.87 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 4.92 8 0.13 0.42 + +*+ + + ++ # peak 4 # SUP 2.00 Upper HB2 SER 49 - HD2 PRO 86 3.04 7 0.11 0.62 + +* ++ + + # peak 33 # SUP 0.87 Upper HA LEU 43 - QD1 LEU 74 4.66 13 0.35 0.93 *++ ++++++++++ # peak 119 # SUP 2.57 Upper HA PRO 112 - HB2 LYS+ 113 4.27 6 0.08 0.34 + + + * + + # peak 143 # SUP 1.00 HG3 GLU- 18 - HA PRO 104 # SUP 0.71 Upper QE PHE 21 - QD1 LEU 43 5.01 10 0.15 0.38 +++++ ++++ * # peak 168 # SUP 1.06 Upper HZ PHE 21 - QD1 LEU 43 4.55 9 0.15 0.49 + ++ *++ + + + # peak 169 # SUP 2.31 QD PHE 21 - QD1 LEU 43 # SUP 2.47 Upper QD1 LEU 43 - HB2 LEU 67 4.08 7 0.18 1.33 +++*+ + + # peak 214 # SUP 4.46 Upper QD1 LEU 43 - QD1 LEU 67 3.83 9 0.15 0.64 + ++ + ++ + *+ # peak 260 # SUP 2.33 QD1 LEU 43 - HG13 ILE 68 # SUP 1.55 Upper HA PRO 52 - HA ARG+ 53 4.36 18 0.20 0.36 ++++ ++++++++++++*+ # peak 932 # SUP 1.31 Upper HA SER 85 - HB2 PRO 86 3.77 20 0.90 0.93 ++++*+++++++++++++++ # peak 991 # SUP 4.66 HA SER 85 - HB3 PRO 86 # SUP 4.90 Upper HA SER 85 - HA PRO 86 3.43 20 0.92 0.94 ++++++++++++++*+++++ # peak 1014 # SUP 2.28 Upper QD1 ILE 19 - QE PHE 34 4.20 6 0.08 0.38 + ++* + + # peak 1108 # SUP 3.89 QD1 ILE 19 - QD PHE 34 # SUP 4.91 QD1 ILE 19 - HZ PHE 34 # SUP 2.83 Upper QD1 ILE 19 - HB3 MET 97 3.43 10 0.17 0.73 ++*+ + ++ + ++ # peak 1114 # SUP 2.33 Upper QD1 ILE 48 - HN THR 61 4.70 9 0.09 0.28 + ++*+ +++ + # peak 1129 # SUP 2.83 QD1 ILE 48 - HN GLU- 64 # SUP 0.37 Upper QD1 ILE 48 - HD2 PRO 86 4.02 19 0.46 0.89 +++++++*++++++ +++++ # peak 1145 # SUP 2.79 QD1 ILE 48 - HB2 SER 85 # SUP 2.79 QD1 ILE 48 - HD3 PRO 86 # SUP 3.33 Upper QD1 ILE 101 - HA GLN 102 4.23 12 0.18 1.24 +++ + ++ ++ + + + * # peak 1262 # SUP 3.45 Upper QD1 ILE 101 - HA LYS+ 110 4.59 16 0.23 0.49 ++++++* +++++++ ++ # peak 1268 # SUP 3.14 Upper QG1 VAL 99 - QD1 ILE 101 3.89 16 0.23 0.49 ++++ ++*+++ ++++ ++ # peak 1274 # SUP 1.06 HG13 ILE 100 - QD1 ILE 101 # SUP 1.65 Upper HB2 LEU 17 - HB3 GLU- 18 3.72 7 0.08 0.72 + + +* ++ + # peak 1396 # SUP 4.85 Upper HB3 ARG+ 53 - HD3 ARG+ 53 3.47 7 0.06 0.26 +++* + + + # peak 1442 # SUP 1.46 Upper QD1 ILE 19 - HE2 LYS+ 20 4.83 16 0.30 0.78 +++++ ++++*++++ ++ # peak 1670 # SUP 2.54 HG12 ILE 19 - HE2 LYS+ 20 # SUP 2.94 Upper HB ILE 29 - HB3 GLU- 50 4.38 10 0.12 0.42 +++++ + + + +* # peak 1723 # SUP 1.85 Upper HG3 GLU- 56 - QG2 VAL 62 4.49 8 0.08 0.47 * ++ + + + ++ # peak 1824 # SUP 0.72 Upper HB2 LYS+ 20 - HG13 ILE 100 4.14 10 0.17 0.49 + + + *++++ ++ # peak 1846 # SUP 3.48 HB3 LYS+ 20 - HG13 ILE 100 # SUP 3.07 Upper QD1 ILE 19 - HB3 LYS+ 20 4.39 14 0.31 0.92 +++++ ++ ++ * + +++ # peak 1849 # SUP 3.82 QD1 ILE 19 - HB2 LYS+ 20 # SUP 3.07 HG12 ILE 19 - HB2 LYS+ 20 # SUP 3.25 HG12 ILE 19 - HB3 LYS+ 20 # SUP 3.11 Upper HB3 LYS+ 72 - HA VAL 94 4.26 6 0.08 0.35 ++ + + +* # peak 1913 # SUP 3.20 Upper HB3 LYS+ 72 - QG2 THR 95 4.40 6 0.09 0.74 + + + +*+ # peak 1919 # SUP 1.93 HB3 LYS+ 72 - QG2 THR 96 # SUP 0.45 Upper HG13 ILE 68 - HB3 MET 97 4.88 6 0.08 0.42 +++ * ++ # peak 1921 # SUP 1.12 HB3 MET 97 - QG2 VAL 99 # SUP 1.08 Upper HB3 LYS+ 72 - QG1 VAL 94 3.90 7 0.06 0.28 +++*+ + + # peak 1934 # SUP 4.43 HB3 LYS+ 72 - QB ALA 93 # SUP 1.25 Upper HG LEU 43 - HB2 LYS+ 44 4.53 13 0.32 1.08 +++++++ ++ +++ * # peak 2020 # SUP 0.61 Upper HB2 PRO 86 - QG2 VAL 87 3.93 6 0.09 0.36 + +*+ + + # peak 2101 # SUP 5.31 Upper HB3 GLN 102 - HA ALA 103 3.96 19 0.24 0.39 +++*++++++++++ +++++ # peak 2157 # SUP 1.72 HA ILE 101 - HB3 GLN 102 # SUP 1.63 Upper HB2 TRP 51 - HD2 PRO 52 4.04 15 0.29 0.74 +++ ++++ +* ++++++ # peak 2274 # SUP 3.31 Upper HB3 GLU- 45 - HB2 GLU- 50 3.79 10 0.14 0.39 ++*+ + ++ ++ + # peak 2325 # SUP 0.75 HB2 GLU- 45 - HB2 GLU- 50 # SUP 1.26 HB2 GLU- 50 - HG3 PRO 86 # SUP 0.90 Upper HB2 LEU 67 - HG13 ILE 68 4.65 6 0.07 0.24 + + + + *+ # peak 2466 # SUP 3.04 HG13 ILE 68 - HB3 MET 97 # SUP 1.12 HG12 ILE 68 - HB3 MET 97 # SUP 1.45 HB2 LEU 67 - HG12 ILE 68 # SUP 3.24 Upper HG13 ILE 19 - HA ILE 68 4.98 10 0.17 0.61 *++ ++ +++++ # peak 2485 # SUP 2.55 Upper HG12 ILE 19 - HB3 MET 97 4.01 17 0.48 0.99 ++++* ++ +++++++ +++ # peak 2495 # SUP 2.12 Upper QG2 VAL 94 - HB THR 96 4.04 8 0.23 0.91 ++ *++ + ++ # peak 2501 # SUP 1.48 Upper HB THR 96 - HA MET 97 5.01 12 0.30 0.85 + ++ ++ +++ ++ +* # peak 2508 # SUP 0.69 Upper QD2 LEU 67 - HB ILE 68 3.80 10 0.22 0.85 + ++ + ++ + + +* # peak 2526 # SUP 3.94 Upper HB ILE 48 - HG3 PRO 86 3.54 19 0.35 0.66 ++++++++ *++++++++++ # peak 2570 # SUP 2.42 HB ILE 48 - HG2 PRO 86 # SUP 1.82 HB3 GLU- 50 - HG3 PRO 86 # SUP 0.53 HB3 GLU- 50 - HG2 PRO 86 # SUP 0.56 Upper HG LEU 17 - HA PRO 104 4.76 15 0.18 0.35 *+ ++++ +++ + +++ ++ # peak 2617 # SUP 1.50 Upper HA LEU 43 - QD2 LEU 74 4.50 12 0.34 1.07 +++ +++++++*+ # peak 2672 # SUP 2.85 Upper HB3 LEU 67 - QD2 LEU 74 4.23 6 0.10 0.57 *++ + + + # peak 2677 # SUP 4.13 Upper HA1 GLY 30 - HG3 PRO 31 4.35 11 0.21 0.94 + +++*+ + ++++ # peak 2696 # SUP 2.46 Upper QD1 ILE 19 - HG2 PRO 31 4.82 7 0.18 1.40 + ++ * ++ + # peak 2706 # SUP 0.70 HG12 ILE 19 - HG2 PRO 31 # SUP 1.16 Upper QD1 LEU 23 - QG1 VAL 99 3.83 16 0.20 0.52 +*+ +++ ++ ++++ ++++ # peak 3024 # SUP 1.30 QG1 VAL 99 - QD1 ILE 101 # SUP 1.06 Upper HD3 LYS+ 20 - HB2 ASP- 28 5.18 9 0.09 0.38 +++++ + *++ # peak 3327 # SUP 1.92 HB2 LYS+ 20 - HB2 ASP- 28 # SUP 2.73 HB3 LYS+ 20 - HB2 ASP- 28 # SUP 2.50 Upper HB2 LEU 67 - HB ILE 68 5.14 17 0.30 0.83 ++++++*+++ ++++ +++ # peak 3333 # SUP 4.95 Upper QD1 LEU 23 - QG2 VAL 99 3.79 7 0.07 0.21 + + + + + *+ # peak 3371 # SUP 2.48 QD1 LEU 23 - HG12 ILE 29 # SUP 0.51 QD1 LEU 23 - QG2 ILE 29 # SUP 0.72 Upper QD2 LEU 23 - HB VAL 99 5.49 11 0.17 0.53 + ++ ++ +++ * ++ # peak 3392 # SUP 0.65 Upper QD2 LEU 23 - HZ2 TRP 51 5.24 9 0.10 0.34 ++ + + ++ *+ + # peak 3399 # SUP 2.96 Upper HA ILE 68 - QD2 LEU 74 4.97 7 0.09 0.39 + + *++ + + # peak 3437 # SUP 1.99 Upper QG2 VAL 99 - HG12 ILE 100 4.34 12 0.25 0.58 +++++ +*++ + ++ # peak 3472 # SUP 1.53 Upper QE PHE 21 - QD2 LEU 67 5.38 10 0.28 0.90 +++ + +*++++ # peak 3484 # SUP 1.37 Upper QD1 LEU 67 - HA VAL 73 5.27 14 0.23 0.55 ++++ ++++++ ++ +* # peak 3487 # SUP 1.65 Upper HG13 ILE 19 - HN ILE 68 5.06 15 0.32 0.70 +++++ ++ *++++ ++ + # peak 3489 # SUP 2.41 Upper HE1 TRP 51 - HB3 LYS+ 55 5.36 9 0.32 1.28 + + + + *++ ++ # peak 3568 # SUP 2.60 Upper HB3 LYS+ 20 - HG3 PRO 31 5.17 13 0.19 0.51 +*+ ++ +++ + + +++ # peak 3637 # SUP 2.25 HB2 LYS+ 20 - HG3 PRO 31 # SUP 1.91 HB3 LYS+ 20 - HB ILE 29 # SUP 2.51 Upper QD1 ILE 19 - HB3 PRO 31 4.90 15 0.38 0.98 +++++ ++ ++ + ++*++ # peak 3666 # SUP 1.90 HG12 ILE 19 - HB3 PRO 31 # SUP 2.34 Upper HB ILE 48 - HD2 PRO 86 5.32 10 0.19 0.55 + *++ ++++ + + # peak 3673 # SUP 3.33 HB ILE 48 - HB2 SER 85 # SUP 3.12 HB ILE 48 - HD3 PRO 86 # SUP 4.11 Upper QD1 ILE 68 - HB3 MET 97 3.62 6 0.11 0.88 + + + ++ * # peak 3797 # SUP 3.09 HB2 LEU 67 - QD1 ILE 68 # SUP 4.05 Upper QD1 ILE 29 - HB2 GLU- 50 5.50 7 0.08 0.32 + + + ++ +* # peak 3798 # SUP 1.56 Upper QG2 ILE 48 - HB2 SER 49 5.50 10 0.11 0.32 ++ ++ *+ + ++ + # peak 3806 # SUP 3.94 Upper QB ALA 37 - HB THR 38 5.29 9 0.10 0.26 +++ + +*+++ # peak 3820 # SUP 2.59 Upper HB3 LYS+ 72 - QG1 VAL 94 3.79 10 0.17 0.64 ++ +++*+ + ++ # peak 3848 # SUP 4.43 HD3 LYS+ 72 - QG1 VAL 94 # SUP 2.00 Upper HA1 GLY 92 - QG1 VAL 94 4.43 7 0.11 0.36 + + ++ +*+ # peak 3850 # SUP 0.72 QG1 VAL 94 - HB THR 95 # SUP 1.85 Upper HB3 LYS+ 72 - QG2 VAL 94 3.78 6 0.07 0.29 + + + * ++ # peak 3852 # SUP 5.76 Upper HA LEU 90 - QG2 VAL 94 4.21 19 0.38 0.61 +++++++++++++*++ +++ # peak 3858 # SUP 1.39 HA ALA 91 - QG2 VAL 94 # SUP 1.70 Upper QD1 ILE 19 - QD PHE 34 4.93 9 0.15 0.70 + + + + ++++* # peak 291 # SUP 4.91 HG12 ILE 19 - QD PHE 34 # SUP 2.36 Upper HE3 TRP 51 - HD2 PRO 52 5.50 13 0.22 0.67 +++ ++ +++* + +++ # peak 531 # SUP 3.31 Upper QD2 LEU 74 - QD TYR 83 5.50 8 0.09 0.27 ++++ + * + + # peak 553 # SUP 2.00 Upper QD PHE 34 - QD1 LEU 43 5.50 6 0.08 0.34 + ++ * + + # peak 564 # SUP 1.65 Upper HN GLN 102 - HA LYS+ 110 5.08 8 0.13 0.47 + ++ + + * ++ # peak 45 # SUP 2.32 Upper QG2 VAL 94 - HN MET 97 4.45 11 0.32 0.98 +++ +*++ ++ + + # peak 69 # SUP 1.17 QD1 ILE 19 - HN MET 97 # SUP 1.70 HG12 ILE 19 - HN MET 97 # SUP 1.74 Upper HN TRP 51 - HD2 PRO 52 3.98 11 0.28 1.04 +++++ + *+ + + + # peak 170 # SUP 3.31 Upper HN GLU- 18 - QD1 ILE 19 4.49 13 0.30 1.08 +++++ *+ + ++ ++ + # peak 206 # SUP 4.38 HN GLU- 18 - HG12 ILE 19 # SUP 3.99 Upper HN LEU 17 - QG2 VAL 105 5.13 6 0.13 0.75 * + +++ + # peak 213 # SUP 0.20 HN ILE 19 - HG13 ILE 68 # SUP 0.61 Upper HB3 ARG+ 53 - HN LYS+ 55 4.14 10 0.12 0.45 ++ +*+++ + ++ # peak 413 # SUP 1.83 Upper HN LEU 90 - HA LYS+ 113 5.16 6 0.08 0.32 ++ ++ *+ # peak 497 # SUP 2.37 Upper QB ALA 91 - HN VAL 94 4.44 7 0.08 0.33 ++ ++++ * # peak 506 # SUP 1.50 Upper QD2 LEU 90 - HN LYS+ 110 3.99 20 0.36 0.68 +++*++++++++++++++++ # peak 564 # SUP 1.05 Upper HN ILE 19 - HN PHE 34 5.01 8 0.11 0.44 +++++ + + * # peak 691 # SUP 2.44 Upper HN THR 46 - HB2 GLU- 50 4.87 14 0.23 0.48 *++++ +++ ++++++ # peak 714 # SUP 0.88 Upper HN GLU- 50 - HG3 GLU- 50 4.19 8 0.09 0.39 + + ++ + + + * # peak 726 # SUP 4.15 Upper HN GLU- 45 - QG2 VAL 62 4.38 7 0.07 0.36 + + + * ++ + # peak 750 # SUP 1.33 Upper HN LYS+ 44 - HB3 LEU 67 4.80 16 0.65 1.74 + ++++++ ++++++++* # peak 780 # SUP 1.82 Upper HA2 GLY 26 - HN ASP- 28 3.83 13 0.21 0.48 *++++ +++++ +++ # peak 824 # SUP 2.30 HA1 GLY 26 - HN ASP- 28 # SUP 1.54 Upper HN GLU- 64 - HA VAL 65 4.96 7 0.11 0.44 * + + + +++ # peak 892 # SUP 2.21 Upper HN SER 41 - HA ALA 42 4.82 20 0.19 0.38 ++++++++++++*+++++++ # peak 934 # SUP 1.31 Upper HB3 LYS+ 55 - HN ASN 57 4.88 9 0.10 0.23 ++++ * + +++ # peak 945 # SUP 1.06 Upper HB2 PRO 59 - HN THR 61 4.55 13 0.16 0.49 + ++++ +++*+ +++ # peak 1037 # SUP 2.25 HB3 PRO 59 - HN THR 61 # SUP 2.42 Upper HN THR 61 - HG3 GLU- 64 5.41 12 0.13 0.34 + *+ + + ++ +++ ++ # peak 1042 # SUP 0.73 Upper HE1 TRP 51 - HB3 ARG+ 53 4.79 8 0.09 0.30 + * + +++ + + # peak 1117 # SUP 1.61 Upper HN LYS+ 20 - HA2 GLY 30 4.94 9 0.22 0.76 ++ +* +++ ++ # peak 1163 # SUP 1.53 Upper HA VAL 94 - HN THR 96 5.50 7 0.07 0.35 ++ *++ ++ # peak 1189 # SUP 2.06 Angle PHI LYS+ 20 204.00 242.00 8 5.43 11.83 + ++ * ++ + + Angle PHI ASP- 28 210.00 256.00 9 4.30 9.51 +*+++ + + + + Angle PSI PRO 31 128.00 150.00 20 15.50 21.73 ++++++++++++++*+++++ Angle PHI LYS+ 32 205.00 253.00 19 12.93 20.79 +++++++++++++ +++*++ Angle PSI LYS+ 32 137.00 157.00 12 6.98 14.41 + *++ ++++++ ++ Angle PHI ALA 33 246.00 278.00 17 10.14 15.27 ++++ +++ ++++*++ +++ Angle PSI LEU 43 314.00 338.00 13 7.20 16.24 ++++++ + ++++ *+ Angle PHI GLU- 45 283.00 303.00 7 4.11 13.24 + + +* ++ + Angle PSI THR 46 307.00 333.00 9 4.11 10.60 +* +++ + ++ + Angle PHI VAL 47 286.00 306.00 12 7.08 16.27 +++++++ + ++ + * Angle PSI VAL 47 304.00 324.00 8 4.45 11.26 ++ + + + * ++ Angle PHI ILE 48 291.00 311.00 9 4.76 12.49 +*+ + + + +++ Angle PSI TRP 51 110.00 138.00 8 4.90 19.59 + + * ++ +++ Angle PSI ARG+ 53 314.00 334.00 13 8.48 16.54 + ++ ++++++*+ ++ Angle PHI GLU- 54 256.00 286.00 9 4.60 10.65 +++ ++ +*+ + Angle PSI LYS+ 66 118.00 152.00 7 4.79 22.28 + + + + * ++ Angle PHI LEU 67 223.00 259.00 11 6.83 23.46 +++ ++++*+ ++ Angle PSI LEU 67 135.00 155.00 10 9.92 30.11 + + + + + ++*+ + Angle PHI ILE 68 227.00 253.00 12 9.17 23.45 + + +++ +++ ++*+ Angle PSI ILE 68 110.00 146.00 8 3.68 9.26 + + ++ * + ++ Angle PHI VAL 73 244.00 278.00 8 5.64 19.00 + ++ + * +++ Angle PSI VAL 73 107.00 137.00 6 3.06 10.42 + + + ++* Angle PSI GLY 92 349.00 11.00 20 21.54 28.83 +++++*++++++++++++++ Angle PHI ALA 93 251.00 297.00 20 17.63 22.72 +++++*++++++++++++++ Angle PSI ALA 93 109.00 151.00 20 24.21 32.30 ++++++++++++++*+++++ Angle PHI VAL 94 245.00 279.00 20 20.82 30.92 ++++++++++++++++*+++ Angle PSI VAL 94 119.00 147.00 7 3.83 13.01 + ++ +* + + Angle PHI THR 95 219.00 273.00 6 2.97 13.63 ++ +* + + Angle PSI THR 95 113.00 139.00 14 16.81 33.09 +++ +++* ++++++ + Angle PHI THR 96 246.00 294.00 17 15.39 34.87 ++++ +++* ++++ +++++ Angle PSI THR 96 116.00 146.00 13 8.91 22.68 ++++++ ++ *+++ + Angle PHI MET 97 248.00 292.00 10 8.91 31.08 ++++ +++*+ + Angle PSI MET 97 120.00 166.00 17 16.88 28.51 ++++++++ ++ ++++ ++* Angle PHI HIS+ 98 248.00 288.00 18 14.07 27.69 ++++ ++++++ +++*++++ Angle PSI HIS+ 98 121.00 149.00 8 5.11 21.16 ++ +++ + * + Angle PHI VAL 99 242.00 268.00 6 4.55 18.21 ++ +++ * Angle PSI VAL 99 121.00 143.00 14 10.55 19.79 + ++ + +++*++++++ Angle PHI ILE 100 227.00 273.00 16 9.43 15.18 + +*+ + +++++++++++ Angle PHI ILE 101 252.00 274.00 14 6.39 15.89 +++++ +++*+ + + ++ Angle PSI ILE 101 107.00 131.00 13 8.83 22.06 ++ ++ + ++ +*++ ++ Angle PHI GLN 102 231.00 287.00 15 8.89 19.71 +* ++++ +++ ++++ ++ 96 violated distance constraints. 41 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 2.70 +/- 0.47 A (1.98..3.89 A) Average heavy atom RMSD to mean : 3.28 +/- 0.51 A (2.57..4.56 A)