Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 17.99 67 22.1 1.14 17 20.8 0.34 23 299.9 18.05 2 22.28 80 24.7 1.16 19 22.1 0.37 28 403.1 27.84 3 22.53 80 24.5 0.98 20 23.2 0.45 28 386.9 21.47 4 22.67 72 24.7 1.10 17 21.1 0.39 28 401.4 21.06 5 24.13 79 26.1 1.03 15 24.9 0.35 29 401.5 23.65 6 24.32 64 26.0 1.02 10 21.3 0.45 27 380.3 26.02 7 24.51 81 26.7 0.94 15 23.5 0.32 33 454.8 33.27 8 25.24 66 23.5 1.30 9 18.0 0.48 28 433.3 31.12 9 25.26 78 27.0 1.29 20 26.3 0.41 35 399.2 19.43 10 25.65 78 26.0 0.99 14 23.6 0.39 28 402.3 30.02 11 25.83 69 26.3 1.49 20 22.0 0.46 27 391.7 20.74 12 25.92 80 28.4 1.01 19 25.3 0.38 29 405.8 25.30 13 26.38 78 29.3 1.13 23 23.9 0.50 29 360.7 22.19 14 27.62 83 28.1 1.35 21 22.3 0.39 36 463.3 23.87 15 29.28 83 30.6 0.97 21 24.6 0.45 37 480.1 24.32 16 29.62 75 26.9 1.01 26 25.7 0.39 33 479.5 37.82 17 29.97 78 27.5 1.04 31 27.1 0.43 28 461.5 31.94 18 30.35 76 29.0 1.50 12 23.2 0.45 31 493.8 21.29 19 31.53 85 31.2 1.31 25 31.2 0.49 33 416.5 23.18 20 31.67 80 28.6 1.25 25 25.3 0.35 29 459.1 36.72 Ave 26.14 77 26.9 1.15 19 23.8 0.41 30 418.7 25.97 +/- 3.43 6 2.2 0.17 5 2.7 0.05 3 46.1 5.59 Min 17.99 64 22.1 0.94 9 18.0 0.32 23 299.9 18.05 Max 31.67 85 31.2 1.50 31 31.2 0.50 37 493.8 37.82 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 QG2 VAL 99 - QD1 ILE 101 4.60 8 0.12 0.83 + +++*+ + + # peak 78 # SUP 1.39 Upper HA ILE 48 - QD1 LEU 74 5.33 14 0.25 0.61 + *+ ++ ++++++++ + # peak 119 # SUP 1.47 HA LEU 43 - QD1 LEU 74 # SUP 1.11 Upper HA1 GLY 58 - HA PRO 104 4.88 19 0.41 0.75 +++ ++++++++++++*+++ # peak 143 # SUP 1.50 Upper QD1 LEU 43 - HB2 LEU 67 4.66 10 0.17 0.43 + ++ + +++ ++* # peak 214 # SUP 4.85 Upper QD1 LEU 43 - HB ILE 68 4.88 6 0.07 0.36 * + + + ++ # peak 256 # SUP 5.08 QD1 LEU 43 - HB3 LYS+ 66 # SUP 2.43 Upper HA ILE 68 - HA VAL 73 5.29 11 0.17 0.53 ++++ + ++ +++ * # peak 293 # SUP 3.18 Upper QD1 ILE 68 - HA VAL 73 4.42 12 0.17 0.45 + +++ +++* + +++ # peak 425 # SUP 3.83 Upper HG LEU 74 - QG2 ILE 100 4.63 14 0.21 0.58 +++ ++ + ++* ++ +++ # peak 786 # SUP 4.25 Upper QG2 ILE 29 - HB3 GLU- 50 5.21 9 0.13 0.47 +++ ++ + ++ * # peak 905 # SUP 0.76 HB2 GLN 16 - QG2 ILE 29 # SUP 1.19 HG12 ILE 29 - HB3 GLU- 50 # SUP 1.52 HB2 GLN 16 - HG12 ILE 29 # SUP 1.76 Upper HA ARG+ 53 - HB3 GLU- 54 4.36 20 1.03 1.18 +++++++++++++++++++* # peak 938 # SUP 2.31 Upper HA LEU 43 - HB ILE 68 5.50 15 0.35 1.16 + +++++++ + +++ *++ # peak 941 # SUP 2.11 HA LEU 43 - HG LEU 74 # SUP 2.10 HA LEU 43 - HB3 LYS+ 66 # SUP 1.23 Upper QG2 ILE 48 - HB3 LEU 67 4.93 14 0.36 1.04 +++ +++++ + + *+++ # peak 955 # SUP 3.22 QG2 ILE 48 - HG LEU 74 # SUP 1.71 Upper HA LEU 23 - QD1 ILE 29 5.36 8 0.09 0.32 + * ++ ++ ++ # peak 988 # SUP 0.75 Upper HA SER 85 - HB2 PRO 86 4.31 18 0.22 0.31 +++++++ ++++*+++++ + # peak 991 # SUP 4.52 HA SER 85 - HB3 PRO 86 # SUP 4.56 HA GLU- 56 - HA1 GLY 58 # SUP 2.48 Upper HG3 GLU- 107 - HA LYS+ 108 4.25 8 0.08 0.18 ++ ++ + ++* # peak 992 # SUP 3.74 Upper HA SER 85 - HA PRO 86 3.92 19 0.25 0.39 +++++++++ ++++++*+++ # peak 1014 # SUP 2.19 HA GLU- 12 - HA HIS+ 14 # SUP 1.23 Upper HA LYS+ 44 - HA1 GLY 58 5.44 16 0.34 0.78 ++++ ++ + + *+++++++ # peak 1091 # SUP 4.88 Upper HB2 PRO 59 - HA LYS+ 60 4.35 6 0.08 0.46 +++ * ++ # peak 1101 # SUP 2.86 HB3 PRO 59 - HA LYS+ 60 # SUP 2.43 Upper QD1 ILE 19 - HB3 MET 97 3.92 12 0.26 1.13 ++ + + +++ *+++ + # peak 1114 # SUP 2.82 Upper QD1 ILE 48 - HN THR 61 5.38 16 0.26 0.53 ++ +++++++*++ ++++ # peak 1129 # SUP 1.82 Upper QD1 ILE 48 - HA THR 61 5.18 11 0.20 0.76 + + ++++ + *+++ # peak 1132 # SUP 2.24 Upper QD1 ILE 48 - HB3 LEU 67 4.08 13 0.22 0.75 ++ ++++ + + *++ ++ # peak 1153 # SUP 2.85 Upper HN GLU- 10 - HA ALA 11 4.78 20 0.13 0.14 +++*++++++++++++++++ # peak 1231 # SUP 1.71 Upper HB3 LEU 67 - HG LEU 74 4.92 10 0.15 0.50 + * ++ ++++ + + # peak 1365 # SUP 6.14 HB3 LEU 67 - HB ILE 68 # SUP 3.01 Upper HB3 LYS+ 44 - HA1 GLY 58 5.37 7 0.10 0.70 + + + + * + + # peak 1470 # SUP 2.29 HB3 LYS+ 44 - HA2 GLY 58 # SUP 0.70 Upper QD1 ILE 19 - HE2 LYS+ 20 5.50 7 0.06 0.26 + + * + ++ + # peak 1670 # SUP 2.23 HG12 ILE 19 - HE2 LYS+ 20 # SUP 2.93 Upper HA LEU 43 - HB ILE 68 5.50 8 0.25 0.88 + + ++* ++ + # peak 1679 # SUP 0.02 HA ILE 48 - HB ILE 68 # SUP 0.02 HA LYS+ 44 - HB ILE 68 # SUP 0.02 Upper HB3 LEU 43 - HB ILE 68 4.91 7 0.13 0.90 ++ + *+ + + # peak 1694 # SUP 3.19 HB2 LEU 43 - HB ILE 68 # SUP 3.65 Upper HG LEU 74 - HB ILE 100 5.50 11 0.22 0.82 + + +++++++ + * # peak 1748 # SUP 4.14 Upper HB3 ASN 15 - HG12 ILE 29 5.44 11 0.15 0.89 +++ ++ + ++ + + * # peak 1759 # SUP 1.16 HB3 ASN 15 - QG2 ILE 29 # SUP 0.40 Upper HB VAL 62 - HG3 GLU- 64 4.44 13 0.25 0.68 + +++ +++*+ + ++ + # peak 1805 # SUP 0.89 Upper HG3 GLU- 56 - HA1 GLY 58 4.17 9 0.12 0.48 + + + + + + * + + # peak 1820 # SUP 2.63 Upper HG3 GLU- 45 - HA1 GLY 58 3.95 9 0.15 0.61 + + + + *++ ++ # peak 1838 # SUP 2.72 HG2 GLU- 45 - HA1 GLY 58 # SUP 2.90 Upper HG LEU 74 - HB ILE 101 5.06 7 0.14 0.75 + * + + +++ # peak 1896 # SUP 4.98 HB3 LEU 74 - HB ILE 101 # SUP 2.70 Upper HB3 LYS+ 72 - HA THR 95 4.86 9 0.12 0.58 + ++ + +++ *+ # peak 1913 # SUP 3.19 HB3 LYS+ 72 - HA VAL 94 # SUP 3.21 Upper HG13 ILE 68 - HB3 MET 97 5.50 6 0.09 0.39 + *+++ + # peak 1921 # SUP 0.69 Upper HB3 LYS+ 72 - HN VAL 94 4.82 11 0.15 0.38 *+ ++ +++ ++ + + # peak 1924 # SUP 5.52 Upper HG3 MET 97 - HA VAL 99 5.50 9 0.18 0.52 ++ + *++ + + + # peak 1939 # SUP 0.75 Upper HG LEU 43 - HB2 LYS+ 44 5.18 16 0.43 0.89 ++ +++++++* ++++++ # peak 2020 # SUP 0.94 HB2 LYS+ 44 - HG LEU 74 # SUP 0.88 Upper HA1 GLY 58 - HB2 PRO 104 3.38 11 0.15 0.49 +++ + * ++++ + + # peak 2041 # SUP 2.95 Upper HA ILE 48 - HB2 PRO 104 5.50 7 0.08 0.34 ++ + + *+ + # peak 2071 # SUP 2.18 Upper HB VAL 13 - HB2 HIS+ 14 2.47 20 0.39 0.53 +++++++++*++++++++++ # peak 2222 # SUP 2.09 HB3 GLU- 107 - HB2 LYS+ 108 # SUP 2.06 Upper HG13 ILE 19 - HG13 ILE 68 4.00 14 0.30 0.73 ++*+++++++++ ++ # peak 2498 # SUP 0.87 Upper QD2 LEU 67 - QG2 ILE 68 4.65 6 0.09 0.56 + + ++ +* # peak 2530 # SUP 2.17 QD2 LEU 43 - QD2 LEU 67 # SUP 0.41 Upper HA ILE 48 - HG3 PRO 104 4.28 8 0.13 0.49 + * +++ +++ # peak 2538 # SUP 1.99 Upper HG LEU 74 - HB3 GLU- 75 4.95 7 0.14 0.74 + + ++ * + + # peak 2558 # SUP 4.07 HB2 LYS+ 44 - HG LEU 74 # SUP 0.88 Upper HB2 LYS+ 66 - HG LEU 74 4.87 7 0.14 0.90 +++ +* + + # peak 2569 # SUP 2.64 Upper HA ILE 48 - QD2 LEU 74 5.14 8 0.14 0.89 * ++ + + +++ # peak 2672 # SUP 1.50 HA LEU 43 - QD2 LEU 74 # SUP 1.57 Upper HA ILE 48 - QD2 LEU 74 4.67 14 0.38 0.98 + +* +++ +++++ ++ + # peak 2673 # SUP 1.50 HB2 SER 69 - QD2 LEU 74 # SUP 0.99 Upper HB2 GLN 16 - QD2 LEU 17 4.65 6 0.07 0.27 + + * + + + # peak 2702 # SUP 1.67 Upper QD1 ILE 19 - HG2 PRO 31 5.50 7 0.15 0.79 + + + + * ++ # peak 2706 # SUP 0.70 HG12 ILE 19 - HG2 PRO 31 # SUP 1.20 Upper HA VAL 80 - QD1 LEU 90 4.79 8 0.17 0.69 ++ + * ++++ # peak 2720 # SUP 0.75 Upper HG3 LYS+ 20 - HB2 ASP- 28 5.50 7 0.10 0.34 + * + + +++ # peak 3328 # SUP 2.00 Upper QD2 LEU 17 - HD3 ARG+ 84 5.50 7 0.10 0.39 + + + +* + + # peak 3422 # SUP 1.55 Upper QD1 ILE 68 - HB2 HIS+ 98 5.50 8 0.12 0.53 + +*++++ + # peak 3539 # SUP 1.47 Upper HB3 MET 97 - HB3 HIS+ 98 3.91 13 0.51 1.30 ++ + ++* + +++ ++ + # peak 3541 # SUP 3.89 Upper QG2 ILE 19 - HG3 MET 97 5.50 6 0.05 0.33 + + * + + + # peak 3623 # SUP 0.02 HG2 GLN 16 - QG2 ILE 19 # SUP 0.02 QG2 ILE 19 - HB VAL 99 # SUP 0.02 Upper HG2 GLU- 18 - QG2 THR 96 5.50 12 0.16 0.58 + +++ + ++++ ++* # peak 3639 # SUP 1.76 Upper QD1 ILE 48 - HG3 GLU- 56 5.50 6 0.08 0.37 + + ++ + * # peak 3642 # SUP 0.99 HG13 ILE 48 - HG3 GLU- 56 # SUP 1.00 Upper HN LYS+ 66 - QD1 ILE 101 5.50 10 0.18 0.82 + + * + + + ++++ # peak 3779 # SUP 1.51 Upper QD1 ILE 68 - HB3 HIS+ 98 5.50 9 0.13 0.49 + + +++*++ + # peak 3791 # SUP 1.50 Upper HB2 LEU 67 - QD1 ILE 68 4.13 7 0.15 0.83 + * ++ + ++ # peak 3797 # SUP 4.64 QD1 ILE 68 - HB3 MET 97 # SUP 2.96 Upper QD1 ILE 29 - HZ3 TRP 51 5.50 12 0.19 0.77 + ++ ++ + + +++* + # peak 3803 # SUP 1.13 Upper QG2 THR 96 - HB3 MET 97 4.56 10 0.16 0.59 + * + ++++ + ++ # peak 3847 # SUP 1.60 QG2 THR 95 - HB3 MET 97 # SUP 0.95 Upper HB2 GLU- 18 - QG1 VAL 94 4.29 8 0.11 0.68 +* + ++ + + + # peak 3849 # SUP 3.85 Upper HB2 LEU 17 - QG2 VAL 94 4.51 8 0.12 0.34 + + + +++* + # peak 3853 # SUP 2.64 HG13 ILE 19 - QG2 VAL 94 # SUP 1.31 Upper HA ARG+ 84 - QG2 VAL 94 4.81 12 0.15 0.61 + ++ + *+++ + ++ + # peak 3858 # SUP 1.37 HA LEU 90 - QG2 VAL 94 # SUP 0.90 Upper QD1 ILE 19 - QD PHE 34 4.41 14 0.20 0.67 ++++++++ + + + + +* # peak 291 # SUP 1.38 HG12 ILE 19 - QD PHE 34 # SUP 0.75 Upper QE PHE 21 - QG1 VAL 47 4.77 6 0.08 0.51 + + * + ++ # peak 322 # SUP 0.74 QE PHE 21 - QG2 ILE 29 # SUP 1.19 QE PHE 21 - HG12 ILE 29 # SUP 1.98 Upper QG1 VAL 47 - HE3 TRP 51 4.42 16 0.34 0.72 +++ +++*+ ++ ++++++ # peak 380 # SUP 1.35 QG2 VAL 47 - HE3 TRP 51 # SUP 1.51 Upper HA TYR 83 - QE TYR 83 5.41 6 0.06 0.24 + +* + ++ # peak 547 # SUP 2.20 Upper QD2 LEU 74 - QE TYR 83 5.47 7 0.09 0.46 ++*+ + + + # peak 548 # SUP 4.05 Upper QD1 LEU 74 - QD TYR 83 5.30 15 0.27 0.69 +++ * ++++++ +++ ++ # peak 554 # SUP 2.22 Upper HB ILE 19 - HN THR 96 5.41 6 0.24 1.31 ++ + + *+ # peak 162 # SUP 2.21 Upper HB2 GLU- 18 - HN THR 96 5.19 8 0.15 0.59 + + +*++ + + # peak 168 # SUP 3.85 Upper HN TRP 51 - HD2 PRO 52 4.38 16 0.25 0.67 + ++*++++ +++ +++++ # peak 170 # SUP 2.73 Upper HG2 GLU- 18 - HN THR 96 5.27 8 0.21 0.80 +*+++ + + + # peak 211 # SUP 2.83 Upper HG13 ILE 19 - HN THR 96 5.16 12 0.22 0.69 + ++++ ++++++ * # peak 212 # SUP 2.09 Upper HN ALA 42 - HG LEU 43 4.12 9 0.11 0.36 *++ + + ++ ++ # peak 233 # SUP 0.81 Upper HN LEU 67 - HG LEU 74 5.50 8 0.15 0.47 + ++ + ++ + * # peak 279 # SUP 4.25 Upper HN GLU- 75 - HB3 GLN 102 4.86 14 0.24 0.72 +++ +++++ + ++ + + * # peak 395 # SUP 0.75 Upper HB3 ARG+ 53 - HN LYS+ 55 4.55 13 0.20 0.49 *+ +++ ++++ + + + + # peak 413 # SUP 1.84 Upper HN SER 69 - HN LYS+ 72 5.13 14 0.26 0.80 ++++ +++++ +* ++ + # peak 447 # SUP 0.45 HN LYS+ 72 - HN THR 95 # SUP 2.12 Upper HG3 MET 97 - HN VAL 99 5.46 11 0.11 0.34 +++++++ * + + + # peak 482 # SUP 4.00 Upper HB3 LEU 17 - HN LEU 90 4.21 12 0.18 0.73 ++++*+ + ++ ++ + # peak 491 # SUP 0.74 Upper HB3 MET 97 - HN VAL 99 5.50 11 0.14 0.50 ++++++ ++* ++ # peak 540 # SUP 4.48 Upper HA MET 97 - HN VAL 99 4.92 14 0.38 0.78 ++++* + +++ +++ + + # peak 542 # SUP 3.15 HA ILE 68 - HN VAL 99 # SUP 0.51 Upper HN VAL 94 - HA THR 95 3.81 20 0.95 1.07 +++++++++++++++++++* # peak 555 # SUP 2.04 Upper HN LYS+ 81 - HG3 ARG+ 84 5.10 7 0.05 0.19 + *+ + + + + # peak 707 # SUP 2.01 Upper HG3 LYS+ 78 - HN LYS+ 81 4.28 12 0.15 0.42 + +* ++ +++ +++ + # peak 718 # SUP 4.00 Upper HN GLU- 45 - QG2 VAL 62 4.82 11 0.30 0.88 + +++ + + ++ ++* # peak 750 # SUP 2.09 Upper HN GLU- 45 - HA1 GLY 58 4.64 17 0.50 0.90 +++ +++++++++ +*++ + # peak 751 # SUP 3.51 Upper HN THR 39 - HG LEU 43 4.98 7 0.10 0.65 + + * + + ++ # peak 807 # SUP 0.75 Upper HN ILE 48 - HB3 LEU 67 4.84 7 0.14 0.73 ++ + * + ++ # peak 950 # SUP 2.85 HN ILE 48 - HG LEU 74 # SUP 2.00 Upper HD22 ASN 57 - HA1 GLY 58 5.15 8 0.12 0.62 + + ++*+ + + # peak 964 # SUP 2.31 Upper HB2 PRO 59 - HN THR 61 5.01 8 0.09 0.32 ++ + +++ + * # peak 1037 # SUP 2.56 HB3 PRO 59 - HN THR 61 # SUP 2.50 Upper HN THR 61 - HG2 GLU- 64 5.50 12 0.23 0.81 ++ ++++ ++ +*++ # peak 1039 # SUP 0.02 HB3 GLU- 45 - HN THR 61 # SUP 0.02 HB2 LYS+ 44 - HN THR 61 # SUP 0.02 HN THR 61 - HB VAL 62 # SUP 0.02 HN THR 61 - HB VAL 105 # SUP 0.02 Upper QD1 ILE 48 - HN THR 61 5.50 9 0.11 0.35 ++ + +++ * + + # peak 1044 # SUP 1.82 HG13 ILE 48 - HN THR 61 # SUP 0.75 Upper HN GLY 71 - QG2 VAL 94 4.86 7 0.16 0.66 ++ ++ ++ * # peak 1074 # SUP 1.83 Upper HA SER 69 - HN GLY 71 5.50 10 0.12 0.37 ++++ * + +++ + # peak 1078 # SUP 1.42 Upper HN ARG+ 53 - HB3 GLU- 54 4.63 8 0.09 0.22 ++ + + + + + * # peak 1099 # SUP 2.31 Upper HB2 GLU- 50 - HE1 TRP 51 5.50 9 0.10 0.36 +++ + + *+ + + # peak 1115 # SUP 1.75 HE1 TRP 51 - HG3 GLU- 54 # SUP 1.13 HE1 TRP 51 - HB3 PRO 52 # SUP 0.85 Upper HN LYS+ 20 - HA2 GLY 30 5.44 14 0.20 0.53 +++++ + +++++ ++* # peak 1163 # SUP 1.40 Upper HA ARG+ 22 - HN ILE 29 5.50 8 0.25 0.86 + + + *+ +++ # peak 1174 # SUP 1.33 Upper HG2 LYS+ 78 - HN LYS+ 81 5.50 8 0.10 0.34 + ++ + + + *+ # peak 1182 # SUP 1.70 Upper HA VAL 94 - HN THR 96 5.50 8 0.14 0.82 ++ + +* + ++ # peak 1189 # SUP 2.01 Upper HG LEU 74 - HE22 GLN 102 4.66 8 0.10 0.45 + ++ + ++ * + # peak 1223 # SUP 5.21 Angle PHI ILE 19 239.00 273.00 11 10.48 24.00 *+++ ++ ++++ + Angle PSI ILE 19 124.00 144.00 15 7.97 24.32 +++++ + +++ ++* +++ Angle PHI LYS+ 20 204.00 242.00 14 8.42 21.86 +++ ++ +++ ++*+ ++ Angle PSI LYS+ 20 128.00 162.00 6 3.54 12.51 + + + +*+ Angle PHI ILE 29 214.00 268.00 6 3.67 14.12 * + ++ ++ Angle PHI LYS+ 44 263.00 301.00 10 6.86 19.02 ++++ ++ + +*+ Angle PSI LYS+ 44 314.00 10.00 9 5.10 20.17 + + + + + + *++ Angle PHI GLU- 45 283.00 303.00 18 14.01 32.98 ++++++ +++++++++ ++* Angle PSI GLU- 45 311.00 337.00 11 7.05 19.05 +++ + * +++ + + + Angle PHI THR 46 286.00 306.00 13 7.61 17.81 + ++ ++*++ + ++++ Angle PSI THR 46 307.00 333.00 11 7.37 23.59 ++ ++ + +++ + + * Angle PHI VAL 47 286.00 306.00 8 4.34 13.81 ++ + + + +* + Angle PHI ILE 48 291.00 311.00 17 9.13 15.73 +++*++ +++++ ++ ++++ Angle PHI GLU- 54 256.00 286.00 12 5.74 12.18 ++++ * ++ + +++ + Angle PHI THR 61 232.00 276.00 12 7.23 15.89 +* + ++ +++ ++++ Angle PSI THR 61 147.00 175.00 7 3.74 10.76 + *+ + + ++ Angle PHI VAL 62 289.00 309.00 9 5.30 14.90 + ++ + +++ *+ Angle PSI VAL 62 316.00 336.00 7 2.97 8.47 * + + + + + + Angle PSI VAL 65 92.00 130.00 17 7.90 23.65 + +*++++ ++++++++++ Angle PHI LYS+ 66 235.00 281.00 9 4.44 16.05 + +* + ++ +++ Angle PSI LYS+ 66 118.00 152.00 9 6.14 20.54 +++ + ++ *++ Angle PHI LEU 67 223.00 259.00 6 5.56 23.10 + * + +++ Angle PSI LEU 67 135.00 155.00 11 9.43 26.02 *++ + +++ ++ ++ Angle PHI ILE 68 227.00 253.00 15 11.09 20.49 + ++* +++ ++++ ++++ Angle PSI SER 69 110.00 134.00 6 3.37 8.97 + * + + + + Angle PSI LYS+ 72 116.00 150.00 8 3.74 10.27 + + + + + * ++ Angle PSI VAL 73 107.00 137.00 13 6.53 18.33 + + +++*++++ + ++ Angle PSI VAL 80 313.00 333.00 6 3.69 8.84 ++ ++ *+ Angle PSI ALA 93 109.00 151.00 7 4.29 18.63 +++ + * ++ Angle PHI VAL 94 245.00 279.00 20 10.33 24.25 +++++++++++++++*++++ Angle PSI THR 95 113.00 139.00 18 9.94 22.77 +++++++*+ ++++++++ + Angle PHI THR 96 246.00 294.00 9 5.07 18.03 ++ + *+ + + + + Angle PSI THR 96 116.00 146.00 16 10.75 37.82 +++++ ++++ +++ *+ ++ Angle PHI MET 97 248.00 292.00 11 8.63 32.57 ++++ + + +++ * + Angle PSI MET 97 120.00 166.00 17 11.11 22.45 +++++++*+ ++++++ ++ Angle PHI HIS+ 98 248.00 288.00 15 13.86 36.72 + +++++++ ++ +++ +* Angle PSI HIS+ 98 121.00 149.00 16 11.34 27.61 +++ + +++++++ +*+++ Angle PHI VAL 99 242.00 268.00 12 8.98 29.74 + + + +*+ ++++++ Angle PSI VAL 99 121.00 143.00 7 4.27 12.59 +++ *+ + + Angle PHI ILE 100 227.00 273.00 9 5.06 15.49 + + * + +++++ Angle PSI ILE 100 113.00 143.00 10 7.40 26.57 + + ++*+ +++ + Angle PHI ILE 101 252.00 274.00 10 6.37 30.02 ++++ +*+ + + + Angle PSI GLN 102 122.00 152.00 7 4.30 19.35 +++ + + + * 107 violated distance constraints. 43 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 4.08 +/- 0.71 A (3.21..6.03 A) Average heavy atom RMSD to mean : 4.64 +/- 0.70 A (3.83..6.56 A)