Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 118.67 50 77.7 2.12 98 66.5 0.83 59 924.7 53.57 2 122.73 47 80.2 2.60 103 68.0 0.65 49 860.5 63.53 3 126.11 52 80.9 1.97 86 65.1 0.70 53 1022.0 43.42 4 129.00 57 86.4 2.18 106 72.4 0.72 45 796.3 43.05 5 129.66 51 84.5 2.12 82 62.0 0.87 52 1049.0 69.10 6 130.22 50 79.4 1.69 120 79.5 0.71 54 1001.1 44.05 7 132.69 48 79.6 1.83 104 67.8 0.64 54 1074.9 62.97 8 134.21 49 84.0 2.24 105 67.1 0.70 55 1017.2 52.64 9 134.23 60 91.5 2.33 103 64.4 0.68 57 1070.7 35.81 10 134.44 53 83.7 2.62 122 77.5 0.81 62 992.1 35.17 11 137.61 52 83.0 1.89 122 73.8 0.72 62 1138.8 57.17 12 138.24 56 88.9 2.14 131 78.3 0.68 57 903.6 38.63 13 139.05 56 85.1 2.39 138 84.4 0.85 58 882.3 42.17 14 139.56 58 88.4 2.12 112 77.1 0.71 60 966.0 53.89 15 140.07 57 89.1 2.10 118 75.5 0.84 56 933.2 52.68 16 142.76 53 80.2 2.50 133 79.7 0.80 49 1009.8 59.94 17 142.95 60 87.3 1.77 115 74.9 0.79 61 1057.4 63.50 18 142.98 60 88.5 1.63 121 78.2 0.75 52 964.0 70.29 19 143.16 44 74.1 2.08 107 69.0 0.85 55 1056.9 62.06 20 143.63 44 77.0 2.64 105 73.9 0.71 53 1058.2 81.16 Ave 135.10 53 83.5 2.15 112 72.7 0.75 55 988.9 54.24 +/- 7.07 5 4.6 0.29 14 6.0 0.07 4 82.9 12.24 Min 118.67 44 74.1 1.63 82 62.0 0.64 45 796.3 35.17 Max 143.63 60 91.5 2.64 138 84.4 0.87 62 1138.8 81.16 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 HA ILE 48 - QD1 LEU 74 5.50 11 0.72 1.75 ++ * + +++++ ++ # peak 40 # SUP 1.34 Upper HN VAL 94 - HA THR 95 4.32 12 0.66 1.28 ++ + +* + +++++ + # peak 287 # SUP 2.07 HA THR 95 - HN VAL 105 # SUP 1.48 Upper HA THR 95 - HB3 PRO 104 4.71 13 0.92 2.62 ++ + ++*+++++++ # peak 301 # SUP 0.75 HA THR 95 - HG3 MET 97 # SUP 0.42 HA THR 95 - HB VAL 99 # SUP 0.02 HA THR 95 - HG2 PRO 104 # SUP 1.34 Upper HA VAL 73 - QD1 ILE 101 5.50 7 0.40 1.35 + ++ + * ++ # peak 427 # SUP 2.53 HA VAL 73 - HG13 ILE 101 # SUP 2.23 Upper HA GLU- 18 - QD1 ILE 68 5.14 13 0.99 2.50 +++ +++ ++++ *+ + # peak 1096 # SUP 0.87 HA GLU- 18 - QG2 ILE 101 # SUP 0.38 Upper HA ILE 48 - HD2 PRO 104 2.64 17 0.97 1.49 ++++++++++++ ++ ++* # peak 1301 # SUP 3.34 Upper HA ILE 48 - HD3 PRO 104 3.81 11 0.69 1.88 ++ + + +++ *+ + + # peak 1325 # SUP 3.34 Upper HA1 GLY 26 - HA ILE 48 4.66 15 1.14 2.41 +*+ + + +++++++++ + # peak 1389 # SUP 2.70 HA2 GLY 26 - HA ILE 48 # SUP 1.96 Upper HA LEU 43 - HB ILE 68 5.50 8 0.47 1.66 *+ + ++ +++ # peak 1679 # SUP 2.84 HA LYS+ 44 - HB ILE 68 # SUP 1.25 Upper HB3 LYS+ 72 - HN VAL 94 5.08 6 0.37 1.70 + ++ ++* # peak 1924 # SUP 4.86 Upper HB3 ARG+ 53 - HB3 LYS+ 55 3.95 11 0.67 1.44 +++ ++ + +++ *+ # peak 2054 # SUP 0.99 HB3 LYS+ 55 - HB3 LYS+ 63 # SUP 0.98 HB3 LYS+ 55 - HB3 LYS+ 108 # SUP 0.02 Upper HA LYS+ 60 - HB2 PRO 104 5.11 7 0.47 1.22 ++ + + * ++ # peak 2067 # SUP 0.97 HA THR 95 - HB2 PRO 104 # SUP 0.75 HA TRP 51 - HB2 PRO 104 # SUP 1.26 HA ASN 57 - HB2 PRO 104 # SUP 1.53 Upper HB2 GLU- 45 - HB2 GLU- 50 4.56 11 0.82 2.12 * +++ +++ + +++ # peak 2325 # SUP 2.84 HB3 GLU- 45 - HB2 GLU- 50 # SUP 3.55 HB2 GLU- 50 - HB3 GLU- 107 # SUP 0.02 HB2 LYS+ 44 - HB2 GLU- 50 # SUP 1.01 Upper HG LEU 17 - QG2 ILE 29 4.47 13 0.93 2.38 + + ++++++*++ ++ # peak 2630 # SUP 1.21 HG LEU 17 - HG12 ILE 29 # SUP 1.51 HG LEU 17 - QG2 VAL 99 # SUP 0.75 Upper HN LEU 43 - QD2 LEU 74 5.38 13 0.88 1.77 ++ + ++ ++ + * ++++ # peak 2670 # SUP 1.15 Upper HA LYS+ 60 - HB THR 61 3.83 15 0.74 1.07 ++ ++ ++++++ + ++* + # peak 3343 # SUP 2.32 Upper QD1 LEU 23 - HB VAL 99 5.36 11 0.60 1.30 ++ + +++ ++++* # peak 3374 # SUP 2.01 HG2 GLN 16 - QD1 LEU 23 # SUP 1.06 HG3 GLN 16 - QD1 LEU 23 # SUP 1.03 QD1 LEU 23 - HG2 GLN 102 # SUP 0.29 QD1 LEU 23 - HA1 GLY 58 # SUP 0.41 Upper HB3 SER 69 - QD1 LEU 74 5.50 7 0.49 1.39 + + * ++++ # peak 3412 # SUP 2.20 Upper QD2 LEU 17 - HG3 ARG+ 84 5.05 6 0.37 0.99 + + * + + + # peak 3427 # SUP 0.75 QD2 LEU 17 - HD3 LYS+ 55 # SUP 0.02 Upper HG3 PRO 31 - HA MET 97 5.50 11 0.72 1.89 + +++ * ++++ ++ # peak 3433 # SUP 1.46 HG3 PRO 31 - HA ILE 68 # SUP 0.80 Upper QD PHE 21 - HA VAL 47 5.50 6 0.38 1.66 ++ * + + + # peak 3446 # SUP 0.71 HZ PHE 21 - HA VAL 47 # SUP 0.02 Upper HG13 ILE 19 - HN ILE 68 5.50 8 0.57 1.62 + +++ +* ++ # peak 3489 # SUP 1.89 Upper HB3 LYS+ 20 - HA MET 97 5.50 8 0.55 2.06 + ++ ++ ++ * # peak 3635 # SUP 1.03 Upper HB3 LEU 43 - HB3 SER 69 5.50 6 0.30 1.16 ++ + + +* # peak 3726 # SUP 1.45 HD3 PRO 31 - HB3 LEU 43 # SUP 1.12 HD3 PRO 31 - HB2 LEU 43 # SUP 1.10 HB3 LEU 43 - HA1 GLY 71 # SUP 0.82 HB2 LEU 43 - HA1 GLY 71 # SUP 1.14 HB2 LEU 43 - HB3 SER 69 # SUP 1.38 HB2 LEU 43 - HA ILE 48 # SUP 0.40 HB3 LEU 43 - HA ILE 48 # SUP 0.24 HA1 GLY 30 - HB3 LEU 43 # SUP 0.30 HA1 GLY 30 - HB2 LEU 43 # SUP 0.33 Upper HA1 GLY 58 - HD2 PRO 104 5.50 7 0.51 2.08 + +++ + + * # peak 3767 # SUP 1.82 Upper QD1 LEU 43 - HA1 GLY 71 5.50 8 0.57 1.68 + +++ * ++ + # peak 3830 # SUP 0.78 HD3 PRO 31 - QD1 LEU 43 # SUP 0.82 QD1 LEU 43 - HA ILE 48 # SUP 0.57 HA1 GLY 30 - QD1 LEU 43 # SUP 0.49 Upper QG2 VAL 47 - HE3 TRP 51 4.33 9 0.56 1.74 ++ +++ * + + + # peak 380 # SUP 1.91 QG1 VAL 47 - HE3 TRP 51 # SUP 1.81 Upper HE3 TRP 51 - HD2 PRO 52 5.03 6 0.38 1.30 * + + + + + # peak 531 # SUP 3.94 HA ILE 48 - HE3 TRP 51 # SUP 2.84 Upper HN LEU 23 - HB3 GLU- 50 5.50 7 0.45 1.64 + * +++ + + # peak 21 # SUP 0.93 HN LEU 23 - HB ILE 48 # SUP 0.47 Upper HA GLU- 64 - HN LYS+ 66 4.20 16 0.93 1.79 ++++ ++ + ++++++++* # peak 23 # SUP 0.86 HN LYS+ 66 - HA VAL 73 # SUP 0.35 Upper HN MET 97 - HA HIS+ 98 4.65 11 0.75 1.44 + ++ *++++++ + # peak 71 # SUP 2.05 Upper HN LYS+ 20 - HN MET 97 5.39 10 0.85 2.64 ++ +++ + +++ * # peak 73 # SUP 1.86 Upper HA ARG+ 84 - HN THR 95 3.86 15 0.82 1.71 ++++++ +++ *+++ ++ # peak 91 # SUP 1.48 HA SER 85 - HN THR 95 # SUP 1.10 HA LEU 90 - HN THR 95 # SUP 0.59 Upper HN TRP 51 - HD2 PRO 52 4.11 7 0.42 0.88 + + * + + + + # peak 170 # SUP 3.63 HA ILE 48 - HN TRP 51 # SUP 1.85 Upper HB3 LEU 17 - HN THR 96 5.02 7 0.56 1.77 + ++ + + + * # peak 214 # SUP 3.04 HD3 LYS+ 32 - HN THR 96 # SUP 0.34 HB3 LYS+ 32 - HN THR 96 # SUP 0.34 HB2 LEU 67 - HN THR 96 # SUP 0.95 Upper HN GLU- 56 - HA1 GLY 58 4.95 11 0.59 1.10 ++ ++*+ ++ + + + # peak 228 # SUP 2.21 Upper HN GLU- 75 - HA PRO 104 4.74 9 0.76 2.24 ++ ++ *+ + + + # peak 407 # SUP 1.91 Upper HB2 PHE 21 - HN ILE 29 5.35 9 0.44 1.22 ++ +++ + ++ * # peak 505 # SUP 2.51 Upper QB ALA 91 - HN VAL 94 4.59 15 0.73 1.32 + +++++ +++++ *+++ # peak 506 # SUP 1.35 HG13 ILE 19 - HN VAL 94 # SUP 0.94 HD3 LYS+ 20 - HN VAL 94 # SUP 0.48 HB3 LYS+ 20 - HN VAL 94 # SUP 0.63 Upper HA ARG+ 84 - HN VAL 94 3.57 11 0.63 1.04 + ++ +* +++ +++ # peak 507 # SUP 1.70 HA LEU 90 - HN VAL 94 # SUP 2.27 HA SER 85 - HN VAL 94 # SUP 0.93 HA ALA 91 - HN VAL 94 # SUP 2.14 Upper HA MET 97 - HN VAL 99 4.62 9 0.68 1.96 + + + ++ + + +* # peak 542 # SUP 3.05 Upper HA TRP 51 - HN VAL 105 3.58 8 0.60 1.24 + + +++ * + + # peak 555 # SUP 0.94 HN VAL 94 - HA THR 95 # SUP 2.07 HA LYS+ 60 - HN VAL 105 # SUP 1.49 HA ASN 57 - HN VAL 105 # SUP 0.77 HA THR 95 - HN VAL 105 # SUP 1.48 Upper HN VAL 65 - QG2 ILE 101 4.28 8 0.53 1.30 + + *++ + ++ # peak 742 # SUP 1.59 HG2 PRO 59 - HN VAL 65 # SUP 0.57 HN VAL 65 - HG LEU 67 # SUP 0.02 Upper HG LEU 43 - HN GLU- 45 5.06 8 0.36 1.01 ++ + +* + ++ # peak 752 # SUP 1.12 HN GLU- 45 - HG LEU 74 # SUP 2.82 HN GLU- 45 - HB3 LEU 67 # SUP 1.05 HN GLU- 45 - QB ALA 70 # SUP 0.36 Upper HN LYS+ 44 - HA1 GLY 58 4.65 15 0.92 2.18 + *+ + +++++ ++++++ # peak 776 # SUP 3.47 Upper HN LYS+ 44 - HB3 LEU 67 4.97 7 0.44 1.32 +++ + ++ * # peak 780 # SUP 1.62 HN LYS+ 44 - HG LEU 74 # SUP 2.79 HN LYS+ 44 - QB ALA 70 # SUP 0.19 Upper HN SER 27 - HA ILE 48 5.33 14 0.88 2.12 + + +++ ++++*+ +++ # peak 816 # SUP 2.40 HN SER 27 - HA1 GLY 30 # SUP 0.20 HN SER 27 - HB3 SER 69 # SUP 0.02 Upper HN SER 27 - HB ILE 48 5.50 6 0.39 1.37 +++ + * + # peak 818 # SUP 0.75 HB2 GLN 16 - HN SER 27 # SUP 0.02 HN SER 27 - HB3 GLU- 50 # SUP 0.02 Upper HA2 GLY 26 - HN ASP- 28 3.96 9 0.57 1.73 + +++ + + *++ # peak 824 # SUP 2.33 HA1 GLY 26 - HN ASP- 28 # SUP 1.51 Upper HN GLY 30 - HN LYS+ 32 5.50 11 0.70 1.51 + + ++ +*+++++ # peak 919 # SUP 1.26 Upper HN THR 61 - HG2 GLU- 64 5.21 7 0.42 1.08 ++ ++ ++ * # peak 1039 # SUP 0.65 HN THR 61 - HB VAL 62 # SUP 2.72 HB2 LYS+ 44 - HN THR 61 # SUP 0.02 Upper HN THR 24 - HB3 GLU- 50 4.80 9 0.60 2.33 + +++ * + +++ # peak 1093 # SUP 1.56 HN THR 24 - HB ILE 48 # SUP 0.79 HB2 GLN 16 - HN THR 24 # SUP 0.29 Upper HN ARG+ 53 - HB3 GLU- 54 4.35 7 0.42 1.08 ++* + + + + # peak 1099 # SUP 2.61 HN ARG+ 53 - HB3 GLU- 56 # SUP 0.24 Upper HN THR 46 - HA ILE 48 5.50 16 0.83 1.30 ++ ++ + +++++++ ++*+ # peak 1171 # SUP 1.28 Upper HA GLN 16 - HN THR 96 5.50 10 0.66 1.93 + + ++ +++ + *+ # peak 1211 # SUP 1.48 HN THR 96 - HA VAL 99 # SUP 1.56 HA TYR 83 - HN THR 96 # SUP 0.53 HA2 GLY 30 - HN THR 96 # SUP 0.57 Upper QG2 ILE 19 - HN THR 96 5.50 8 0.47 1.39 + + *+ + + + + # peak 1229 # SUP 4.55 Angle PHI LEU 17 229.00 273.00 8 4.61 16.50 + + + + +* + + Angle PSI LEU 17 116.00 146.00 11 6.71 24.55 + + ++ *++++++ Angle PHI ILE 19 239.00 273.00 10 9.56 40.11 + ++* +++ + + + Angle PSI ILE 19 124.00 144.00 16 13.40 48.33 + +++++ + ++++++*++ Angle PHI LYS+ 20 204.00 242.00 9 9.32 32.24 + + ++* ++ + + Angle PSI LYS+ 20 128.00 162.00 11 11.15 44.11 + + + ++ ++ +++ * Angle PHI PHE 21 237.00 261.00 12 10.41 45.83 + + + +++++ + ++ * Angle PSI PHE 21 106.00 132.00 14 14.01 31.56 + +++++ +++ ++ *++ Angle PHI ARG+ 22 225.00 267.00 10 6.51 25.35 + + + +* ++ + ++ Angle PSI ARG+ 22 107.00 141.00 10 8.41 34.02 + ++ +*+ + + ++ Angle PHI THR 24 276.00 298.00 13 8.57 26.88 + + + ++ +++++*++ Angle PSI THR 24 313.00 345.00 8 4.56 14.49 ++ + + * ++ + Angle PHI ASP- 25 248.00 276.00 8 4.76 18.56 + +* + ++ + + Angle PHI ASP- 28 210.00 256.00 11 8.27 21.04 ++++* + +++ ++ Angle PSI ASP- 28 127.00 157.00 9 8.85 42.50 + ++ + + ++ + * Angle PHI ILE 29 214.00 268.00 10 8.50 35.11 ++ +* ++ ++ + + Angle PSI ILE 29 109.00 149.00 11 11.13 33.72 ++ +++* + ++ ++ Angle PSI PRO 31 128.00 150.00 12 6.93 19.85 + ++ + +*+++ ++ + Angle PHI LYS+ 32 205.00 253.00 11 5.96 15.97 + + ++ *++ ++++ Angle PSI LYS+ 32 137.00 157.00 12 10.49 36.38 ++++ ++ +++ +* + Angle PHI ALA 33 246.00 278.00 14 11.89 40.06 +++ +++ +++++ +* + Angle PSI PHE 34 116.00 164.00 9 5.91 28.41 + + + + +++ * + Angle PSI THR 38 113.00 153.00 6 3.67 16.98 + + + * ++ Angle PHI SER 41 281.00 301.00 8 4.68 28.53 *++ + ++ + + Angle PHI ALA 42 282.00 302.00 6 3.89 15.59 +++ + *+ Angle PSI ALA 42 314.00 334.00 12 8.08 23.06 + + +++ *+++ +++ Angle PHI LEU 43 283.00 303.00 7 4.97 16.93 + + ++ ++ * Angle PSI LEU 43 314.00 338.00 11 16.78 53.89 +++ +++ + + * ++ Angle PHI LYS+ 44 263.00 301.00 8 9.29 41.68 + + ++* + + + Angle PSI LYS+ 44 314.00 10.00 8 5.94 25.84 ++ *+ + + ++ Angle PHI GLU- 45 283.00 303.00 13 9.94 36.69 +++*+ + ++++ +++ Angle PSI GLU- 45 311.00 337.00 15 13.89 62.06 ++ ++++++ +++ + + *+ Angle PHI THR 46 286.00 306.00 13 16.60 62.97 ++ ++* ++++ ++ ++ Angle PSI THR 46 307.00 333.00 13 13.55 55.29 + ++++ + +++*++ + Angle PHI VAL 47 286.00 306.00 16 20.38 47.72 +++ +*+++ ++ ++++++ Angle PSI VAL 47 304.00 324.00 16 12.47 27.56 + ++*+++ +++++++ ++ Angle PHI ILE 48 291.00 311.00 13 9.86 30.37 ++* +++ +++++ + + Angle PSI ILE 48 308.00 328.00 11 9.12 29.07 + ++ + +* + ++ ++ Angle PHI TRP 51 251.00 281.00 12 8.94 35.17 ++ + + +* + +++++ Angle PSI TRP 51 110.00 138.00 12 8.49 30.89 ++ + + ++++ ++ + * Angle PHI ARG+ 53 285.00 305.00 15 7.81 14.09 ++ *++++ + +++++++ Angle PSI ARG+ 53 314.00 334.00 20 22.92 37.18 +++++++*++++++++++++ Angle PHI GLU- 54 256.00 286.00 19 17.33 34.33 +++++++*++++++++ +++ Angle PSI GLU- 54 331.00 13.00 8 3.74 11.38 *++ ++ +++ Angle PHI THR 61 232.00 276.00 19 18.65 31.60 ++++*+++++++++++++ + Angle PSI THR 61 147.00 175.00 7 5.26 25.29 + + ++ + *+ Angle PHI VAL 62 289.00 309.00 11 6.81 20.10 ++* ++ + + ++++ Angle PHI VAL 65 225.00 259.00 7 3.44 11.90 + + + +* + + Angle PSI VAL 65 92.00 130.00 11 8.24 30.83 + + ++ *+ ++ +++ Angle PHI LYS+ 66 235.00 281.00 13 9.25 21.94 +++ +++ + +++ ++* Angle PSI LYS+ 66 118.00 152.00 8 6.01 26.30 * ++ + ++ + + Angle PHI LEU 67 223.00 259.00 14 12.61 29.58 ++++ ++++++++ * + Angle PSI LEU 67 135.00 155.00 13 8.15 26.75 + + +++++++ *+ ++ Angle PHI ILE 68 227.00 253.00 15 12.50 49.64 + ++++++++++*++ + Angle PSI ILE 68 110.00 146.00 13 6.72 20.12 + +++++ ++ + *+++ Angle PHI SER 69 218.00 274.00 14 10.87 34.29 +++ + + *++ +++ +++ Angle PSI SER 69 110.00 134.00 9 5.49 23.68 + ++ * + ++ + + Angle PHI LYS+ 72 235.00 261.00 10 4.47 14.64 + *++ +++ +++ Angle PSI LYS+ 72 116.00 150.00 15 13.81 39.30 +++++ ++++++ + ++* Angle PHI VAL 73 244.00 278.00 15 15.95 35.91 +++++ ++ *++++ +++ Angle PSI VAL 73 107.00 137.00 10 9.16 40.84 *++++ +++++ Angle PSI ASN 76 320.00 344.00 6 3.18 10.39 + + *+ + + Angle PHI THR 79 222.00 272.00 12 6.99 24.19 + + * ++ ++++++ + Angle PHI VAL 80 284.00 304.00 7 3.65 12.98 +++ * + + + Angle PSI VAL 80 313.00 333.00 10 5.17 13.54 +* ++ ++ + + ++ Angle PHI GLY 92 77.00 97.00 7 4.41 11.43 * + + + + + + Angle PSI GLY 92 349.00 11.00 15 16.06 26.71 + ++++ +++++++ ++* Angle PHI ALA 93 251.00 297.00 16 19.06 34.01 + ++++ +++++++ +++* Angle PSI ALA 93 109.00 151.00 18 25.57 53.57 *++++++++++++++ +++ Angle PHI VAL 94 245.00 279.00 9 9.99 38.87 * + + ++ + + ++ Angle PSI VAL 94 119.00 147.00 12 8.76 24.92 ++ ++++*++++ + Angle PHI THR 95 219.00 273.00 10 5.60 19.55 + *+ +++ +++ + Angle PSI THR 95 113.00 139.00 14 12.30 29.58 + * +++ + ++++++++ Angle PHI THR 96 246.00 294.00 12 7.77 36.68 ++++++ ++ + +* + Angle PSI THR 96 116.00 146.00 16 29.38 70.29 + ++ +++++ ++++ +*++ Angle PHI MET 97 248.00 292.00 19 20.02 47.02 ++++++++++ +++++++*+ Angle PSI MET 97 120.00 166.00 16 19.12 43.42 +*+ ++++++ +++++ ++ Angle PHI HIS+ 98 248.00 288.00 14 15.59 37.90 ++++++ ++++ *+ + + Angle PSI HIS+ 98 121.00 149.00 19 30.66 81.16 ++++++++++++ ++++++* Angle PHI VAL 99 242.00 268.00 13 18.76 60.38 ++ +* + ++++ ++++ Angle PSI VAL 99 121.00 143.00 17 20.71 43.64 +++++++ +++++++++* Angle PHI ILE 100 227.00 273.00 12 15.04 59.94 ++ + +++++ + * ++ Angle PSI ILE 100 113.00 143.00 14 12.43 37.42 +++++++ + * + ++++ Angle PHI ILE 101 252.00 274.00 13 13.10 43.27 + +*++ ++ ++ ++ ++ Angle PSI ILE 101 107.00 131.00 7 10.02 52.64 + + *+ + + + Angle PHI GLN 102 231.00 287.00 13 13.33 47.63 ++++ + *++++ ++ + Angle PSI GLN 102 122.00 152.00 12 8.79 30.64 +++ ++++++* + + 56 violated distance constraints. 87 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 6.35 +/- 0.87 A (5.27..9.20 A) Average heavy atom RMSD to mean : 7.11 +/- 0.74 A (6.15..9.04 A)