Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 17.34 174 49.1 0.77 9 17.8 0.36 8 160.4 12.86 2 17.73 179 47.8 0.75 10 18.5 0.32 11 172.6 13.19 3 17.75 180 49.7 0.75 8 17.2 0.42 7 162.4 13.40 4 19.27 208 55.6 0.92 4 16.3 0.42 5 131.4 10.57 5 19.71 183 52.2 0.75 12 18.4 0.39 6 152.1 7.71 6 20.15 188 54.4 0.91 8 17.3 0.39 5 116.4 10.26 7 20.33 189 55.7 0.76 10 15.9 0.38 13 202.5 18.18 8 20.48 191 54.3 1.02 12 17.8 0.41 9 204.3 18.71 9 20.79 196 55.5 0.84 9 18.4 0.35 6 139.2 9.12 10 20.89 206 54.6 0.77 11 19.1 0.34 12 174.4 13.98 11 21.63 194 55.2 1.19 8 18.6 0.34 9 165.7 8.64 12 21.85 197 55.9 1.11 13 18.4 0.34 8 163.7 11.48 13 21.89 211 59.3 0.89 18 19.8 0.37 7 140.7 9.36 14 22.12 191 55.1 1.06 13 20.2 0.39 13 196.2 18.34 15 22.15 208 57.2 1.11 13 18.8 0.35 8 165.4 10.56 16 22.16 197 56.0 1.05 13 20.7 0.41 10 207.1 17.26 17 22.38 204 58.2 1.09 9 18.1 0.30 7 150.5 9.38 18 22.43 212 56.7 1.05 13 18.1 0.35 8 176.5 18.38 19 22.44 213 60.2 0.92 5 18.7 0.42 6 163.9 8.56 20 22.58 207 57.7 0.81 17 22.2 0.34 10 163.0 8.04 Ave 20.80 196 55.0 0.93 11 18.5 0.37 8 165.4 12.40 +/- 1.65 12 3.1 0.14 3 1.4 0.03 2 23.6 3.76 Min 17.34 174 47.8 0.75 4 15.9 0.30 5 116.4 7.71 Max 22.58 213 60.2 1.19 18 22.2 0.42 13 207.1 18.71 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 HG3 MET 46 - HN ARG+ 47 4.01 10 0.14 0.34 ++ ++ + +*+ ++ # peak 89 # SUP 6.23 Upper HN ARG+ 47 - HG3 ARG+ 47 4.54 11 0.10 0.25 ++++ ++ +++ * + # peak 96 # SUP 7.56 Upper HN GLN 49 - HG LEU 50 5.37 19 0.25 0.37 ++++++++* ++++++++++ # peak 126 # SUP 5.01 HN GLN 49 - HG13 ILE 79 # SUP 2.39 Upper HB3 MET 46 - HN ILE 48 4.85 12 0.14 0.36 + ++ + +++ + ++* + # peak 212 # SUP 3.13 QB LYS+ 32 - HN ILE 48 # SUP 1.12 HG2 LYS+ 32 - HN ILE 48 # SUP 2.11 HN ILE 48 - HB VAL 82 # SUP 2.06 HN ILE 48 - HB2 LEU 50 # SUP 2.10 Upper HD3 ARG+ 47 - HN ILE 48 5.27 7 0.13 0.41 ++ + + * ++ # peak 214 # SUP 7.42 Upper HN ILE 48 - HA GLN 49 4.74 11 0.13 0.31 ++++ ++ +* + + + # peak 216 # SUP 5.12 Upper HN ASP- 6 - HG LEU 7 5.05 12 0.14 0.34 + + + + + +* + ++++ # peak 247 # SUP 5.74 HN ASP- 6 - HB2 LEU 7 # SUP 6.05 Upper HB THR 62 - HN ASP- 63 4.37 20 0.23 0.32 ++++*+++++++++++++++ # peak 317 # SUP 3.58 Upper QG1 VAL 82 - HN VAL 84 4.68 9 0.17 1.02 ++ * + + ++++ # peak 329 # SUP 2.11 Upper HN GLU- 36 - HG2 GLU- 36 3.72 18 0.25 0.46 ++++++++++++ *+++++ # peak 353 # SUP 6.94 Upper QB ALA 24 - HN MET 26 4.59 7 0.09 0.28 ++++ + + * # peak 373 # SUP 4.39 Upper HN ASP- 30 - HB2 LEU 31 4.30 8 0.09 0.33 + + +++ * ++ # peak 402 # SUP 5.49 Upper HB VAL 4 - HN TYR 22 4.43 12 0.14 0.30 + + + + + ++ + ++*+ # peak 434 # SUP 5.23 HG LEU 7 - HN TYR 22 # SUP 3.03 Upper QA GLY 87 - HN GLU- 89 4.69 20 0.28 0.34 ++++++++++++++++*+++ # peak 449 # SUP 2.06 QA GLY 86 - HN GLU- 89 # SUP 0.41 Upper HN TYR 77 - HG13 ILE 79 4.62 20 0.35 0.43 +++++*++++++++++++++ # peak 462 # SUP 0.02 HG LEU 50 - HN TYR 77 # SUP 0.02 QG LYS+ 21 - HN TYR 77 # SUP 0.02 HB3 LYS+ 58 - HN TYR 77 # SUP 0.02 Upper HN TYR 77 - QE TYR 77 4.80 19 0.23 0.33 ++++++++ +++++++*+++ # peak 465 # SUP 4.65 Upper HB3 SER 45 - HN MET 46 4.43 9 0.11 0.28 ++* + +++ + + # peak 562 # SUP 6.34 Upper HN MET 46 - HG2 MET 46 4.21 18 0.25 0.44 *+++++++ +++++ +++++ # peak 563 # SUP 6.65 Upper HB3 GLN 49 - HN GLU- 60 5.31 14 0.17 0.48 +++ +++++++ ++*+ # peak 618 # SUP 2.02 HB2 LEU 57 - HN GLU- 60 # SUP 2.11 QD LYS+ 58 - HN GLU- 60 # SUP 2.01 HB3 LYS+ 58 - HN GLU- 60 # SUP 2.57 HG2 ARG+ 47 - HN GLU- 60 # SUP 0.61 Upper HB3 ASP- 63 - HN LYS+ 66 4.79 14 0.18 0.37 + + ++++* ++++ ++ + # peak 661 # SUP 3.34 Upper HB2 LEU 28 - HN LYS+ 66 4.99 12 0.14 0.43 +++ + + ++ +*++ + # peak 662 # SUP 1.65 Upper HN ASP- 52 - HB3 GLN 56 3.86 7 0.15 0.52 +*++ + + + # peak 665 # SUP 2.61 Upper HN ASP- 52 - HN LYS+ 58 4.71 8 0.11 0.28 +++ + ++* + # peak 673 # SUP 7.73 Upper HN ASP- 52 - HG3 GLN 56 4.75 19 0.25 0.68 ++++++++++++ +++++*+ # peak 675 # SUP 1.22 Upper HN LYS+ 34 - HB3 LEU 35 5.31 10 0.11 0.29 ++ + + + + +*+ + # peak 693 # SUP 7.95 Upper HG3 MET 46 - HN VAL 82 4.76 8 0.09 0.24 * ++ + ++ + + # peak 741 # SUP 2.70 Upper HG2 ARG+ 47 - HN VAL 82 5.06 13 0.17 0.40 +++++*+ +++++ + # peak 743 # SUP 3.38 HB3 GLN 49 - HN VAL 82 # SUP 1.56 Upper HN LEU 35 - HB VAL 43 4.06 12 0.18 0.44 + ++++ + + + ++*+ # peak 780 # SUP 1.47 HN LEU 35 - HB VAL 38 # SUP 1.67 HB2 LEU 31 - HN LEU 35 # SUP 1.92 Upper HB2 LEU 37 - HN VAL 38 3.92 11 0.13 0.35 ++ * +++++ ++ + # peak 808 # SUP 9.79 Upper HN VAL 38 - HB VAL 39 4.76 8 0.14 0.44 * + +++ + ++ # peak 815 # SUP 5.44 Upper HN LYS+ 33 - QG1 VAL 43 3.96 11 0.19 0.56 +++ + + + + + ++* # peak 846 # SUP 1.47 Upper HN LYS+ 33 - HB2 LYS+ 34 4.72 6 0.07 0.19 +++ *+ + # peak 853 # SUP 4.59 HN LYS+ 33 - HB2 GLU- 36 # SUP 0.51 HN LYS+ 33 - HB ILE 48 # SUP 1.07 Upper HN GLN 56 - HE21 GLN 56 5.11 13 0.13 0.29 +++ *++++ + ++++ # peak 867 # SUP 5.33 Upper HB VAL 43 - HN ASP- 44 3.69 14 0.26 0.57 +++ ++ +++ + * +++ + # peak 910 # SUP 6.18 Upper HN ASP- 44 - HB3 SER 45 5.04 15 0.23 0.54 +++++ ++++ +++ ++* # peak 916 # SUP 4.56 HA LYS+ 33 - HN ASP- 44 # SUP 1.50 Upper HG3 GLU- 36 - HN ASP- 44 5.40 15 0.21 0.70 ++++++ + +++* ++++ # peak 918 # SUP 3.62 HN ASP- 44 - HG2 MET 46 # SUP 2.02 Upper HB2 LEU 37 - HN VAL 39 4.44 20 0.29 0.43 ++++*+++++++++++++++ # peak 947 # SUP 6.01 HG LEU 37 - HN VAL 39 # SUP 6.63 Upper HB3 LEU 35 - HN VAL 39 4.95 8 0.09 0.34 ++ + * + ++ + # peak 951 # SUP 5.84 Upper HN SER 45 - HG3 MET 46 4.76 10 0.26 0.84 + ++ * ++ ++ + + # peak 1008 # SUP 5.08 Upper QG2 THR 10 - HD21 ASN 12 4.89 18 0.66 0.85 + ++++++++++++++++* # peak 1037 # SUP 3.74 Upper HA LEU 61 - HN THR 62 3.34 20 0.23 0.29 +++++++++++*++++++++ # peak 1078 # SUP 6.95 Upper HN THR 62 - HB2 ASP- 63 5.33 18 0.31 0.58 ++++++++++ ++*+++++ # peak 1089 # SUP 3.50 Upper HB VAL 39 - HN THR 41 4.01 6 0.06 0.23 + * + + + + # peak 1092 # SUP 6.00 Upper QG2 VAL 84 - HD21 ASN 88 4.35 10 0.12 0.38 ++ + + + + + ++* # peak 1106 # SUP 2.83 QG2 VAL 39 - HD21 ASN 88 # SUP 1.03 QG1 VAL 84 - HD21 ASN 88 # SUP 2.10 Upper QD TYR 5 - HN GLY 76 5.50 6 0.07 0.18 + + * + ++ # peak 1177 # SUP 5.47 Upper HN THR 11 - HN ASN 12 4.09 20 0.40 0.45 +++++++++++++++++*++ # peak 1266 # SUP 7.08 Upper HB VAL 38 - HN GLY 40 4.77 10 0.13 0.32 + + + + *++ +++ # peak 1299 # SUP 4.57 Upper HN GLY 53 - HB3 GLN 56 3.66 20 0.34 0.55 ++++++++++++*+++++++ # peak 1308 # SUP 2.00 Upper HN GLY 72 - QG2 VAL 73 5.50 6 0.09 0.17 + + + + + * # peak 1333 # SUP 3.99 Upper HD22 ASN 12 - HN ASP- 83 4.62 6 0.19 0.76 + ++ + + * # peak 1425 # SUP 2.95 Upper HN THR 2 - HN GLU- 3 4.23 20 0.13 0.15 +*++++++++++++++++++ # peak 1551 # SUP 3.61 Upper HN THR 11 - HN MET 18 5.50 9 0.08 0.19 + ++ *+++ + + # peak 1555 # SUP 2.58 Upper HN GLU- 19 - HN LYS+ 20 4.17 20 0.25 0.33 +++++++++*++++++++++ # peak 1575 # SUP 9.12 Upper HA GLN 56 - HE22 GLN 56 5.50 20 0.31 0.47 ++++++++++++++++++*+ # peak 1610 # SUP 5.27 Upper HN LEU 50 - HN LEU 61 4.52 9 0.10 0.31 + ++ + ++* ++ # peak 1616 # SUP 1.92 Upper HA ILE 48 - HN VAL 82 4.37 9 0.11 0.24 ++ ++ + + *+ + # peak 1657 # SUP 5.36 Upper HN GLU- 89 - HN ASP- 90 3.77 6 0.11 0.44 + + + + * + # peak 1673 # SUP 4.42 Upper HD21 ASN 12 - HB3 ASP- 83 5.50 17 0.17 0.54 +* ++ +++++++++++ ++ # peak 1700 # SUP 1.46 Upper HD21 ASN 12 - QG GLU- 89 5.00 9 0.08 0.20 ++ + *+ + + ++ # peak 1701 # SUP 1.42 Upper HB2 ASN 12 - HN THR 14 5.50 7 0.07 0.18 + + + + + +* # peak 1716 # SUP 4.17 Upper HB3 ASN 12 - HN THR 14 5.50 14 0.12 0.22 + ++++ +++++ + +*+ # peak 1717 # SUP 4.17 Upper QG MET 18 - HN LYS+ 20 5.50 6 0.08 0.20 * +++ + + # peak 1727 # SUP 3.51 HB3 ASP- 6 - HN LYS+ 20 # SUP 1.76 Upper HN ASP- 30 - HD3 LYS+ 33 5.34 19 0.22 0.30 +++++++ ++++*+++++++ # peak 1769 # SUP 0.95 HN ASP- 30 - HG2 LYS+ 34 # SUP 0.93 HN ASP- 30 - HD3 LYS+ 34 # SUP 0.31 Upper HB3 ASP- 44 - HN MET 46 5.50 13 0.12 0.37 + ++ ++*++ +++++ # peak 1771 # SUP 4.41 Upper HN ASP- 44 - HB3 MET 46 5.13 6 0.22 0.81 + ++ + + * # peak 1776 # SUP 4.58 Upper HB3 GLU- 36 - HN THR 42 5.50 7 0.06 0.20 * + + + +++ # peak 1780 # SUP 4.68 HN THR 42 - HB2 MET 46 # SUP 1.67 Upper HN ILE 48 - QB ALA 81 5.09 20 0.31 0.47 +++++++++*++++++++++ # peak 1786 # SUP 2.71 HN ILE 48 - HB3 LEU 50 # SUP 2.47 Upper HN GLN 49 - QD2 LEU 57 5.50 13 0.14 0.36 ++ ++++++*++ ++ # peak 1791 # SUP 4.73 Upper HN PHE 51 - HB3 LYS+ 58 4.52 17 0.15 0.37 ++++++ +++ +++++*+ + # peak 1813 # SUP 8.62 Upper HN GLY 53 - HB3 ASP- 54 5.50 6 0.07 0.25 ++*+ + + # peak 1818 # SUP 3.10 Upper HB3 PHE 51 - HN ASP- 55 4.59 16 0.18 0.35 +++ +++++++++*+ + + # peak 1822 # SUP 2.31 Upper HN GLN 56 - HB2 LEU 57 5.50 9 0.08 0.21 + + ++ ++ * + + # peak 1825 # SUP 5.50 HN GLN 56 - QD LYS+ 58 # SUP 0.47 HN GLN 56 - HB3 LYS+ 58 # SUP 0.59 Upper HN ASP- 52 - QD2 LEU 57 5.50 7 0.06 0.22 *+++ ++ + # peak 1838 # SUP 6.52 Upper HA ALA 24 - HN ASP- 70 5.50 17 0.17 0.29 +++++++*+++++++ ++ # peak 1855 # SUP 2.85 HA2 GLY 25 - HN ASP- 70 # SUP 0.47 Upper HN LYS+ 69 - HB3 ASP- 70 5.50 12 0.10 0.17 + + + + + ++ +++*+ # peak 1856 # SUP 5.10 Upper QB ASN 88 - HN ASP- 90 5.48 6 0.06 0.22 + ++ + * + # peak 1898 # SUP 1.88 Upper QG2 ILE 79 - HG13 ILE 79 2.98 20 0.24 0.25 +++++++++++++++*++++ # peak 87 # SUP 6.31 Upper HA VAL 38 - QG2 VAL 38 2.83 8 0.07 0.19 + * + + + +++ # peak 277 # SUP 4.70 Upper HA VAL 84 - HB VAL 84 2.86 6 0.05 0.17 + + + ++ * # peak 349 # SUP 4.00 Upper HA VAL 97 - QG1 VAL 97 3.00 17 0.11 0.20 ++*+++++++++++ ++ + # peak 364 # SUP 3.00 Upper HA LEU 31 - QD1 LEU 31 3.61 12 0.21 0.44 *++ ++++ +++++ # peak 411 # SUP 6.27 Upper HB3 LEU 35 - QD1 LEU 35 3.02 7 0.07 0.20 ++ * + ++ + # peak 462 # SUP 7.00 Upper HA LEU 35 - QD1 LEU 35 3.73 8 0.06 0.19 + + + + ++ * + # peak 463 # SUP 6.31 Upper HB3 LEU 37 - QD2 LEU 37 3.08 16 0.10 0.13 ++++++*+++ + +++ ++ # peak 488 # SUP 5.74 Upper HA LEU 37 - HG LEU 37 3.61 10 0.11 0.21 + + * + + + ++++ # peak 496 # SUP 5.67 Upper HA LEU 61 - HG LEU 61 3.38 15 0.20 0.41 ++ ++++ + ++*+++ ++ # peak 545 # SUP 6.00 Upper HB2 LEU 61 - QD1 LEU 61 3.07 8 0.06 0.15 ++ ++ + + * + # peak 567 # SUP 5.31 Upper HB3 LEU 7 - QD1 LEU 7 2.90 12 0.16 0.28 + + + + * ++ + ++++ # peak 661 # SUP 6.00 Upper HB3 GLN 56 - HG2 GLN 56 2.84 20 0.19 0.22 ++++++*+++++++++++++ # peak 694 # SUP 6.76 Upper HA THR 14 - QG2 THR 14 2.98 16 0.13 0.26 ++++++*++ + ++++ + + # peak 928 # SUP 3.64 Upper HA THR 14 - QG2 THR 14 2.72 17 0.15 0.30 +++++++++ + +++*++ + # peak 933 # SUP 3.64 HB THR 11 - QG2 THR 14 # SUP 2.19 HA ALA 13 - QG2 THR 14 # SUP 3.76 Upper HN LEU 68 - QD1 LEU 68 3.24 18 0.27 0.49 ++++++++ +++*++ ++++ # peak 1111 # SUP 7.18 QD1 LEU 68 - HN LYS+ 69 # SUP 7.28 Upper HB3 MET 26 - HG LEU 68 4.01 6 0.06 0.27 ++ + * + + # peak 1132 # SUP 3.24 Upper HB THR 85 - HN GLY 86 3.92 11 0.13 0.39 + +++++++* ++ # peak 1144 # SUP 4.62 HB THR 85 - HN GLY 87 # SUP 3.38 Upper HA GLU- 3 - QB ALA 24 3.72 17 0.15 0.22 +*++++++ +++ + +++++ # peak 1159 # SUP 5.24 HA GLU- 3 - QG1 VAL 4 # SUP 4.88 Upper QG2 VAL 4 - HN TYR 5 3.83 20 0.26 0.36 ++++++++++++*+++++++ # peak 1166 # SUP 5.71 Upper HN VAL 4 - QG1 VAL 4 3.52 17 0.24 0.32 ++*+++++ +++++ ++++ # peak 1175 # SUP 6.25 Upper HA ASP- 6 - HB2 LEU 7 4.57 20 0.38 0.46 +++++++++++++++++*++ # peak 1221 # SUP 3.90 Upper QD2 LEU 7 - HN GLU- 8 3.72 15 0.14 0.24 +++ + +++ ++ +++*++ # peak 1235 # SUP 5.47 Upper QD1 LEU 68 - HN GLY 72 4.75 16 0.18 0.52 ++++++++*+ + +++++ # peak 1244 # SUP 2.95 QD1 LEU 68 - HN VAL 73 # SUP 3.00 Upper QG2 THR 11 - QB MET 18 3.36 18 0.21 0.39 ++++++++ ++++++ ++*+ # peak 1281 # SUP 1.92 HB ILE 9 - QG2 THR 11 # SUP 0.96 Upper HB THR 11 - HN ASN 12 3.26 17 0.18 0.32 + +++++ ++++++++++* # peak 1288 # SUP 6.21 Upper HB3 ASN 12 - QG1 VAL 82 3.71 12 0.14 0.57 +*+ + ++++++ + + # peak 1297 # SUP 2.88 QG2 THR 10 - HB3 ASN 12 # SUP 3.61 Upper QB ALA 13 - HB THR 14 4.05 12 0.10 0.21 ++++ + +++ + *++ # peak 1306 # SUP 3.44 Upper HA PHE 16 - HG2 PRO 17 4.33 20 0.21 0.26 +++++++++++*++++++++ # peak 1343 # SUP 6.41 Upper HB3 PHE 16 - HD3 PRO 17 3.68 20 0.46 0.54 +++++++++++++*++++++ # peak 1353 # SUP 6.06 Upper QG MET 18 - HG3 LYS+ 20 3.83 14 0.11 0.25 + +++ ++++ ++ +++* # peak 1369 # SUP 3.00 QG2 THR 11 - QG MET 18 # SUP 1.01 QG2 THR 10 - QG MET 18 # SUP 2.78 Upper QG2 ILE 9 - QG MET 18 4.01 8 0.08 0.25 ++ + + + ++* # peak 1370 # SUP 3.57 QD1 ILE 9 - QG MET 18 # SUP 1.27 Upper HN MET 18 - QG MET 18 3.79 7 0.10 0.39 ++ +* + + + # peak 1378 # SUP 3.73 Upper HG3 GLU- 19 - HN LYS+ 20 4.38 10 0.17 0.36 ++ *+ ++ ++ ++ # peak 1393 # SUP 6.66 Upper HB3 GLU- 19 - HN LYS+ 20 4.11 10 0.13 0.25 + ++ ++ +* +++ # peak 1396 # SUP 6.29 Upper HN GLU- 19 - HB2 GLU- 19 3.32 20 0.34 0.40 +++++*++++++++++++++ # peak 1398 # SUP 7.12 Upper HB2 LYS+ 20 - HN LYS+ 21 4.24 11 0.11 0.19 * ++ +++ + + + ++ # peak 1422 # SUP 10.00 Upper HG3 LYS+ 20 - HN LYS+ 21 4.46 9 0.10 0.23 + ++ + +* + ++ # peak 1429 # SUP 8.99 Upper QG1 VAL 4 - HB3 LYS+ 21 3.62 16 0.16 0.27 + +++++++ +++++ ++* # peak 1446 # SUP 6.26 Upper HA ASP- 6 - QD LYS+ 21 4.77 6 0.09 0.30 + * ++ + + # peak 1461 # SUP 6.76 Upper HN LYS+ 21 - QD LYS+ 21 4.25 20 0.23 0.37 +++++++++*++++++++++ # peak 1463 # SUP 7.53 Upper HN LYS+ 21 - QG LYS+ 21 3.72 13 0.14 0.28 + ++ ++ + +*++ +++ # peak 1464 # SUP 8.42 Upper HG3 PRO 23 - HA2 GLY 25 4.07 20 0.46 0.55 +++++++++++++++++++* # peak 1497 # SUP 1.99 HG3 PRO 23 - HA ALA 24 # SUP 3.92 Upper QG1 VAL 4 - HG2 PRO 23 4.43 6 0.11 0.48 + + + + + * # peak 1500 # SUP 2.72 HG2 PRO 23 - QB ALA 24 # SUP 3.81 Upper HA TYR 22 - HG3 PRO 23 4.41 20 0.19 0.23 +++++++++++++*++++++ # peak 1509 # SUP 6.07 Upper HA2 GLY 25 - HA SER 67 4.87 11 0.12 0.24 + ++++ + + ++ *+ # peak 1530 # SUP 3.90 Upper HG3 PRO 23 - HN ALA 24 4.92 14 0.13 0.31 + + ++ *++ +++ ++++ # peak 1535 # SUP 5.03 Upper QB ALA 24 - HN GLY 25 3.36 8 0.07 0.24 +++ + + + * + # peak 1542 # SUP 5.28 Upper HN MET 26 - HG2 MET 26 4.24 14 0.18 0.36 *++++ + +++ +++++ # peak 1562 # SUP 6.69 Upper HN MET 26 - HG3 MET 26 4.28 6 0.08 0.19 + + + + * + # peak 1565 # SUP 6.77 Upper HG LEU 28 - HA2 GLY 64 4.59 6 0.08 0.46 + *+ + + + # peak 1607 # SUP 8.26 Upper QD2 LEU 28 - HA2 GLY 64 4.34 8 0.17 0.56 * + ++ + ++ + # peak 1609 # SUP 9.57 Upper HG LEU 28 - HN ASN 29 4.76 8 0.17 0.49 + * + +++ ++ # peak 1622 # SUP 9.11 Upper QD1 LEU 28 - HN ASN 29 4.30 8 0.09 0.30 +*+ + + + + + # peak 1631 # SUP 8.83 Upper QD2 LEU 28 - HN LYS+ 32 4.06 12 0.15 0.39 + ++ + +++*++ + + # peak 1635 # SUP 2.93 Upper QD2 LEU 28 - HN ASN 29 4.40 11 0.20 0.46 + +++ + +* ++ + + # peak 1636 # SUP 9.02 Upper HN LEU 31 - HG LEU 31 4.21 15 0.18 0.32 ++ +++*+++++++ ++ # peak 1657 # SUP 7.48 Upper HA LEU 28 - QD2 LEU 31 4.07 18 0.24 0.44 + ++++++*+++++ +++++ # peak 1662 # SUP 3.75 HD3 PRO 23 - QD2 LEU 31 # SUP 1.09 QD2 LEU 31 - HA GLU- 36 # SUP 1.06 Upper HN LEU 31 - QD2 LEU 31 4.03 11 0.11 0.31 + *+++ ++ + + ++ # peak 1667 # SUP 7.67 Upper QD1 LEU 31 - HG2 LYS+ 32 3.48 10 0.14 0.43 ++ ++++ *+++ # peak 1670 # SUP 5.83 QD1 LEU 31 - HG LEU 35 # SUP 1.30 QD1 LEU 31 - HB2 LEU 35 # SUP 1.29 Upper HA LYS+ 32 - HG3 LYS+ 32 3.48 16 0.28 0.67 ++ ++++++ +*+ + ++++ # peak 1674 # SUP 5.75 Upper HA LYS+ 32 - QG2 VAL 43 3.72 6 0.07 0.39 *++ + ++ # peak 1676 # SUP 1.07 HA LYS+ 32 - QG1 VAL 43 # SUP 2.14 Upper HG2 LYS+ 32 - HN LYS+ 34 4.77 8 0.13 0.62 ++ *+ + + + + # peak 1701 # SUP 3.61 Upper HN ASP- 30 - HG2 LYS+ 32 3.90 9 0.13 0.62 +++ ++ * +++ # peak 1702 # SUP 3.85 HG2 LYS+ 32 - HN LEU 35 # SUP 4.05 Upper HN LYS+ 33 - QG LYS+ 33 3.50 19 0.26 0.50 ++++++++*+ +++++++++ # peak 1726 # SUP 7.48 Upper QE TYR 22 - HD3 LYS+ 34 4.32 16 0.18 0.33 ++*+++ +++ +++++++ # peak 1731 # SUP 5.73 Upper QG LYS+ 33 - HA LYS+ 34 4.73 6 0.08 0.37 ++++ * + # peak 1734 # SUP 5.22 Upper HA LYS+ 34 - HD3 LYS+ 34 2.98 16 0.15 0.29 +++++ *+ +++ ++++++ # peak 1743 # SUP 8.10 HA LYS+ 34 - HG2 LYS+ 34 # SUP 8.14 Upper HG2 LYS+ 34 - HN LEU 35 4.97 6 0.09 0.45 ++ * + ++ # peak 1766 # SUP 7.59 Upper HN LYS+ 34 - HB3 LYS+ 34 3.35 20 0.27 0.30 +++++++++++++++++++* # peak 1771 # SUP 8.18 Upper QE TYR 22 - HD2 LYS+ 34 4.20 19 0.22 0.33 ++++++++++++* ++++++ # peak 1773 # SUP 5.73 Upper HB ILE 9 - QD2 LEU 35 3.19 17 0.20 0.35 ++ *++ + +++++++++++ # peak 1787 # SUP 1.06 HB3 LYS+ 34 - QD2 LEU 35 # SUP 4.34 QG2 THR 10 - QB MET 18 # SUP 3.62 Upper HN LYS+ 34 - QD1 LEU 35 4.44 8 0.09 0.42 + + + + +* + + # peak 1789 # SUP 7.79 Upper QD2 LEU 35 - HN VAL 38 4.38 10 0.10 0.25 + +* + +++ + ++ # peak 1802 # SUP 4.39 Upper HN LEU 35 - QD2 LEU 35 3.88 6 0.06 0.14 + * + + ++ # peak 1804 # SUP 9.23 Upper QD2 LEU 35 - HN VAL 39 4.52 8 0.14 0.47 ++ + + + * ++ # peak 1805 # SUP 4.18 Upper HG2 GLU- 36 - HA THR 42 4.11 7 0.07 0.19 +++ + + * + # peak 1807 # SUP 3.85 Upper HA GLU- 36 - QD2 LEU 37 3.81 20 0.49 0.66 +++++++*++++++++++++ # peak 1812 # SUP 5.10 HA GLU- 36 - QG2 VAL 38 # SUP 2.55 Upper HB3 GLU- 36 - QG2 VAL 43 3.76 7 0.11 0.42 ++* ++ + + # peak 1814 # SUP 5.53 HB3 GLU- 36 - QG2 THR 41 # SUP 4.49 Upper HG2 GLU- 36 - HB2 LEU 37 3.77 9 0.21 0.70 +++ + ++ + +* # peak 1817 # SUP 4.61 Upper HN LEU 35 - HA GLU- 36 4.62 9 0.08 0.17 * ++ + ++ +++ # peak 1824 # SUP 6.30 HA GLU- 36 - HN ASP- 44 # SUP 2.89 Upper HB2 GLU- 36 - HN VAL 39 5.13 19 0.35 0.59 ++++++++++++* ++++++ # peak 1829 # SUP 5.33 Upper HB3 LEU 37 - HN VAL 38 3.93 12 0.13 0.40 ++ * + ++++ ++ + + # peak 1839 # SUP 8.64 Upper HN LEU 37 - HB3 LEU 37 3.30 12 0.13 0.27 +++ + +++ *+++ + # peak 1840 # SUP 7.97 Upper QD2 LEU 37 - HN VAL 39 4.12 15 0.20 0.75 ++++ + + +++*+ ++++ # peak 1847 # SUP 6.66 Upper HG LEU 37 - HA VAL 38 3.81 6 0.07 0.48 + ++* + + # peak 1853 # SUP 5.48 HB2 LEU 37 - HA VAL 38 # SUP 6.82 Upper HN SER 45 - HB3 SER 45 3.57 6 0.06 0.17 + +* ++ + # peak 1857 # SUP 6.05 HN LEU 37 - HA VAL 38 # SUP 7.07 Upper HB VAL 38 - HN VAL 39 3.06 9 0.09 0.24 * + + + ++ +++ # peak 1861 # SUP 7.15 Upper HN VAL 38 - QG1 VAL 38 2.86 11 0.19 0.47 + ++ * + + ++ +++ # peak 1867 # SUP 7.23 Upper HB VAL 39 - HN THR 41 3.79 6 0.07 0.27 * + + + + + # peak 1873 # SUP 6.00 HN VAL 38 - HB VAL 39 # SUP 5.44 Upper HB VAL 39 - HN GLY 40 3.87 6 0.08 0.32 * + + + + + # peak 1874 # SUP 7.46 Upper QG1 VAL 39 - HN THR 41 3.52 9 0.09 0.25 +++ + *+ ++ + # peak 1876 # SUP 6.66 HN VAL 38 - QG1 VAL 39 # SUP 5.25 Upper HA LEU 35 - QG1 VAL 39 3.76 8 0.16 0.56 + + +++ *++ # peak 1883 # SUP 4.44 Upper QG2 VAL 39 - HB3 ASP- 83 3.56 6 0.08 0.32 + + + ++ * # peak 1885 # SUP 2.01 Upper HB VAL 39 - HA2 GLY 40 5.08 6 0.30 1.11 + + + * + + # peak 1898 # SUP 4.95 Upper QG2 VAL 38 - HA2 GLY 40 5.00 16 0.26 0.43 ++++*++ ++ ++ +++ ++ # peak 1899 # SUP 1.91 QD2 LEU 37 - HA2 GLY 40 # SUP 1.18 Upper HA1 GLY 40 - QG2 THR 41 5.01 12 0.15 0.37 + ++ ++ + * + ++++ # peak 1901 # SUP 3.47 Upper HA THR 41 - HN THR 42 2.96 7 0.07 0.21 + + + * + + + # peak 1905 # SUP 3.59 Upper QG2 THR 41 - HB2 MET 46 3.54 11 0.19 0.47 + ++ ++ + + ++*+ # peak 1927 # SUP 4.52 HB3 GLU- 36 - QG2 THR 41 # SUP 4.49 Upper HA VAL 43 - QG1 VAL 43 3.02 10 0.07 0.17 +++ + + + + ++* # peak 1931 # SUP 4.12 Upper HB VAL 43 - HN ASP- 44 3.51 16 0.27 0.50 +++ +* +++++ +++++ + # peak 1943 # SUP 0.02 HN LEU 35 - HB VAL 43 # SUP 0.02 Upper QG2 VAL 43 - HN ASP- 44 3.04 9 0.11 0.48 + + +++ +++* # peak 1948 # SUP 7.85 Upper QG2 THR 41 - HB2 SER 45 3.53 18 0.15 0.36 ++*+++++++++++ ++++ # peak 1971 # SUP 3.88 QG2 VAL 43 - HB2 SER 45 # SUP 3.08 Upper HB2 SER 45 - QG1 VAL 84 3.36 9 0.11 0.31 + + *+ ++ +++ # peak 1972 # SUP 4.85 HB2 SER 45 - QG2 VAL 84 # SUP 6.84 Upper HN SER 45 - HB3 SER 45 3.38 17 0.28 0.46 +++ ++++*+++ +++++ + # peak 1982 # SUP 6.05 Upper HN SER 45 - HB2 MET 46 4.75 10 0.12 0.38 + ++ *+ + ++++ # peak 1989 # SUP 5.77 Upper HB2 MET 46 - HG2 MET 46 2.81 6 0.06 0.23 * ++ + + + # peak 2009 # SUP 4.31 Upper HG2 MET 46 - QG2 VAL 84 3.51 16 0.19 0.38 ++++ +++++ + +++++* # peak 2011 # SUP 5.48 HG2 MET 46 - QG1 VAL 84 # SUP 2.40 Upper HN MET 46 - HG3 MET 46 4.19 8 0.10 0.21 ++ *++ + + + # peak 2018 # SUP 7.00 Upper HG2 ARG+ 47 - QG2 VAL 84 2.96 11 0.16 0.54 + +++ ++ ++ + * + # peak 2040 # SUP 4.84 Upper HB3 ARG+ 47 - QG2 VAL 84 3.49 7 0.08 0.38 * ++ + + + + # peak 2041 # SUP 4.83 Upper HN ARG+ 47 - HG2 ARG+ 47 4.04 13 0.18 0.71 +++++ +* ++ + ++ + # peak 2056 # SUP 7.49 Upper HB3 MET 46 - QD1 ILE 48 3.27 13 0.24 0.46 + ++ +++ + + +*+++ # peak 2063 # SUP 3.56 HG2 LYS+ 32 - QD1 ILE 48 # SUP 3.23 Upper QD1 ILE 48 - HN ALA 81 4.22 17 0.25 0.48 ++++ ++++++++ +*+++ # peak 2082 # SUP 2.39 Upper QG2 ILE 48 - HN LEU 61 3.85 6 0.06 0.32 + + + +* + # peak 2087 # SUP 4.76 QG2 ILE 48 - HN VAL 82 # SUP 6.19 Upper HB3 GLN 49 - HN LEU 50 4.17 8 0.09 0.26 +*+++ ++ + # peak 2108 # SUP 7.26 Upper HN LEU 50 - HG LEU 50 4.34 20 0.19 0.22 ++++++++++++++++++*+ # peak 2124 # SUP 7.23 Upper HA GLN 49 - HB2 LEU 50 4.76 9 0.10 0.25 ++ ++ *++ ++ # peak 2131 # SUP 5.70 Upper HG LEU 50 - HA VAL 73 3.61 17 0.16 0.23 +++++ +++++ +*++ +++ # peak 2136 # SUP 1.50 Upper HG LEU 50 - HB2 ASP- 52 4.27 6 0.07 0.37 + + + * + + # peak 2137 # SUP 0.86 Upper HG LEU 50 - QD1 ILE 79 2.82 20 0.28 0.37 +++++++++++++++++*++ # peak 2138 # SUP 3.11 HG LEU 50 - QG2 VAL 73 # SUP 1.50 Upper HB3 PHE 51 - HA ASP- 55 3.72 14 0.11 0.22 +++ +++++++*+ + + # peak 2143 # SUP 1.50 Upper HN ASP- 54 - HB2 ASP- 54 3.55 19 0.27 0.36 ++++++*+++++++++++ + # peak 2170 # SUP 3.61 Upper HB3 GLN 56 - HN LEU 57 3.98 9 0.10 0.44 + + + +* ++ + + # peak 2186 # SUP 6.82 Upper HN LEU 57 - QD1 LEU 57 3.89 17 0.25 0.33 +++++*+++++ + + ++++ # peak 2219 # SUP 7.95 Upper QD1 LEU 57 - HN LYS+ 58 4.27 17 0.21 0.33 *++++++++++ + + ++++ # peak 2220 # SUP 10.00 Upper HN LEU 57 - QD2 LEU 57 3.87 20 0.30 0.41 +++++++++++++++*++++ # peak 2230 # SUP 8.15 Upper QD2 LEU 57 - HB2 LYS+ 58 4.07 9 0.08 0.17 ++ + + ++* + + # peak 2232 # SUP 8.55 QD2 LEU 57 - QB GLU- 60 # SUP 2.28 HB2 LEU 50 - QD2 LEU 57 # SUP 5.32 Upper HB2 ASP- 52 - HG3 LYS+ 58 4.11 12 0.12 0.29 + + + +++*++ + + + # peak 2251 # SUP 0.99 Upper HB2 LYS+ 58 - QD LYS+ 58 2.75 7 0.13 0.49 + +* ++ + + # peak 2262 # SUP 6.07 Upper HN LYS+ 58 - QD LYS+ 58 4.43 11 0.08 0.20 + + ++ + *+ ++ + + # peak 2270 # SUP 8.82 Upper HN ASP- 52 - QD LYS+ 58 4.84 7 0.07 0.18 + + + + + * + # peak 2271 # SUP 4.55 Upper HN LEU 50 - QD LYS+ 58 4.90 20 0.36 0.71 +++++++*++++++++++++ # peak 2272 # SUP 0.02 HG2 ARG+ 47 - HN ASN 88 # SUP 0.02 HG2 ARG+ 47 - HN LEU 50 # SUP 0.02 Upper HN GLU- 60 - HG3 GLU- 60 4.26 17 0.25 0.43 +++++++ ++++ ++++*+ # peak 2307 # SUP 4.92 Upper HN GLU- 60 - HG2 GLU- 60 4.38 7 0.09 0.31 ++ * ++ + + # peak 2311 # SUP 5.07 Upper QB GLU- 60 - HN LEU 61 3.58 19 0.21 0.33 ++*+++++++ +++++++++ # peak 2314 # SUP 6.54 Upper QD2 LEU 61 - HN THR 62 4.00 10 0.14 0.33 + +*++++ + ++ # peak 2331 # SUP 7.84 Upper QD2 LEU 28 - HA1 GLY 64 4.55 11 0.18 0.41 +++ +++*+ + + + # peak 2344 # SUP 8.05 Upper HA SER 27 - HA1 GLY 64 4.24 10 0.13 0.37 ++ + ++ + + + +* # peak 2349 # SUP 3.86 HA ASP- 63 - HA1 GLY 64 # SUP 4.08 Upper HA ALA 65 - QB SER 95 4.22 13 0.12 0.23 + +++ ++ ++*+ +++ # peak 2360 # SUP 1.42 Upper HN ALA 65 - QB ALA 65 2.68 6 0.06 0.33 + + + + * + # peak 2369 # SUP 3.68 Upper HB2 LYS+ 66 - HG LEU 71 3.94 19 0.38 0.45 +++ +++++*++++++++++ # peak 2387 # SUP 4.42 Upper HA ASP- 70 - HN LEU 71 3.45 9 0.09 0.14 + * + + +++++ # peak 2420 # SUP 7.13 Upper HN THR 62 - QD2 LEU 71 4.32 14 0.16 0.33 +++++ ++++ + +++* # peak 2441 # SUP 2.69 Upper HA SER 67 - HG LEU 71 4.34 10 0.10 0.15 + *+ ++ ++ ++ + # peak 2442 # SUP 5.38 Upper HG LEU 28 - QD2 LEU 71 3.56 8 0.13 0.52 + + + + ++ +* # peak 2451 # SUP 0.75 QB ALA 65 - QD2 LEU 71 # SUP 1.51 Upper QD1 LEU 50 - HA2 GLY 72 4.45 19 0.22 0.39 +++ +++++++++*++++++ # peak 2456 # SUP 1.32 Upper HG LEU 50 - HA VAL 73 3.60 14 0.11 0.17 ++ +++++ +*++ +++ # peak 2457 # SUP 1.50 HA VAL 73 - HG13 ILE 79 # SUP 1.04 Upper HN ASP- 75 - HB2 ASP- 75 3.32 11 0.10 0.19 ++++ + *+ +++ + # peak 2525 # SUP 5.06 HB2 ASP- 75 - HN TYR 77 # SUP 3.10 Upper HA ARG+ 78 - HB ILE 79 4.09 20 0.22 0.30 ++++++++++++++++++*+ # peak 2551 # SUP 5.41 Upper QD TYR 77 - QD1 ILE 79 4.46 14 0.13 0.25 +*++ +++++ ++ + + + # peak 2597 # SUP 1.11 QD TYR 22 - QD1 ILE 79 # SUP 0.51 Upper HN GLN 49 - HB3 HIS 80 4.64 8 0.09 0.31 + + + + + +*+ # peak 2610 # SUP 6.09 Upper HA VAL 82 - QG1 VAL 82 2.93 18 0.23 0.28 +++++++ +++++++++ +* # peak 2626 # SUP 3.41 Upper HB VAL 82 - QG2 VAL 84 3.73 13 0.24 0.52 *++ ++ +++++ + + + # peak 2627 # SUP 2.64 QG2 VAL 39 - HB VAL 82 # SUP 2.66 QG2 THR 10 - HB VAL 82 # SUP 1.11 Upper HA ALA 81 - HB VAL 82 4.36 15 0.30 0.58 + ++++ ++++++ + +*+ # peak 2629 # SUP 3.60 Upper HB3 ASN 12 - QG1 VAL 82 3.59 17 0.33 0.75 +*++++ ++++++ + ++++ # peak 2631 # SUP 2.88 Upper QG1 VAL 82 - HN ASP- 83 3.57 15 0.30 0.60 + ++++ ++++++ + +*+ # peak 2642 # SUP 4.50 Upper HD22 ASN 12 - QG1 VAL 82 4.06 13 0.15 0.33 + ++++ +++++ + * + # peak 2645 # SUP 5.19 Upper HB3 SER 45 - QG2 VAL 84 4.02 7 0.11 0.48 ++* ++ ++ # peak 2664 # SUP 6.62 Upper HB2 SER 27 - HG LEU 28 4.34 14 0.19 0.47 +++++ ++ ++ *++++ # peak 2678 # SUP 4.57 HB2 SER 27 - QB ALA 65 # SUP 0.95 Upper HA SER 45 - QG2 VAL 84 3.31 7 0.08 0.29 +++ + * + + # peak 2680 # SUP 6.23 Upper HN ASP- 90 - HB2 ASP- 90 3.42 11 0.18 0.59 + +++*++ +++ + # peak 2698 # SUP 4.29 Upper HB2 ASP- 90 - HN PHE 91 3.45 15 0.23 0.82 +++++ +++ ++ + +*++ # peak 2702 # SUP 3.95 HB2 ASP- 90 - HN LYS+ 92 # SUP 1.44 Upper HA TYR 5 - QE TYR 5 4.11 16 0.16 0.31 +++ ++ ++++++ ++++ * # peak 45 # SUP 3.50 Upper QE TYR 5 - HN GLY 72 4.49 12 0.12 0.35 ++++ +*+++ + ++ # peak 68 # SUP 1.32 Upper QE TYR 5 - HB VAL 73 3.79 6 0.07 0.18 + + + + * + # peak 102 # SUP 4.05 Upper QE TYR 5 - QD1 LEU 68 3.74 17 0.17 0.29 ++ ++++++++++*++++ # peak 104 # SUP 5.57 QE TYR 5 - QD1 LEU 7 # SUP 1.84 Upper QD PHE 16 - HD3 PRO 17 4.28 20 0.35 0.50 +++++++++++*++++++++ # peak 110 # SUP 7.71 Upper HA TYR 22 - QE TYR 22 4.45 20 0.24 0.35 ++++++++++++*+++++++ # peak 125 # SUP 5.82 Upper HB2 LYS+ 20 - QD TYR 22 3.75 17 0.19 0.31 +++ + +++++++*+++++ # peak 134 # SUP 3.00 HB3 LEU 7 - QD TYR 22 # SUP 3.17 HG2 LYS+ 20 - QD TYR 22 # SUP 1.97 Upper QD1 LEU 7 - QE TYR 22 3.21 20 0.26 0.40 +++++++++++++++++++* # peak 144 # SUP 4.86 Upper HA PHE 51 - QE PHE 51 4.44 17 0.14 0.23 ++*+++++++++++++ + # peak 149 # SUP 3.96 Upper HA TYR 77 - QE TYR 77 4.33 19 0.15 0.20 +++++++++++*++++ +++ # peak 173 # SUP 3.40 Upper HA1 GLY 53 - QE TYR 77 4.76 13 0.14 0.28 + + +*+ + +++ ++ ++ # peak 182 # SUP 1.81 Upper HA2 GLY 53 - QE TYR 77 4.82 14 0.30 0.54 +++ +++++*+++ + + # peak 183 # SUP 1.81 Upper HA VAL 73 - QE TYR 77 4.07 19 0.21 0.33 ++++ +++*+++++++++++ # peak 185 # SUP 2.49 Upper HB3 PHE 51 - QD TYR 77 4.46 20 0.38 0.53 +++*++++++++++++++++ # peak 195 # SUP 4.85 Upper HD2 HIS 80 - QG1 VAL 82 3.01 6 0.08 0.35 + * + ++ + # peak 201 # SUP 1.47 QD1 ILE 79 - HD2 HIS 80 # SUP 5.18 QG2 THR 10 - HD2 HIS 80 # SUP 1.93 Upper HA GLN 49 - HD2 HIS 80 4.50 20 0.34 0.51 +*++++++++++++++++++ # peak 202 # SUP 2.12 HA ASN 12 - HD2 HIS 80 # SUP 0.75 HA ILE 79 - HD2 HIS 80 # SUP 5.75 Upper HA HIS 80 - HD2 HIS 80 4.33 20 0.34 0.48 +++++++*++++++++++++ # peak 203 # SUP 5.12 Upper HA HIS 80 - HE1 HIS 80 4.64 20 0.56 0.66 ++++++*+++++++++++++ # peak 210 # SUP 3.27 Upper HA PHE 91 - QE PHE 91 4.24 11 0.17 1.19 + + + +++*++ + + # peak 214 # SUP 0.02 HA SER 45 - QE PHE 91 # SUP 0.02 Upper QG1 VAL 82 - QE PHE 91 4.39 12 0.14 0.27 +++++ *+ ++ + ++ # peak 225 # SUP 0.70 QG2 ILE 48 - QE PHE 91 # SUP 1.24 Upper QG1 VAL 82 - QD PHE 91 4.64 10 0.15 0.40 + ++ ++ * ++++ # peak 228 # SUP 0.68 QG2 ILE 48 - QD PHE 91 # SUP 0.70 Angle PSI ASP- 6 116.00 142.00 8 4.79 6.37 * + + +++++ Angle PSI THR 11 144.00 166.00 17 7.01 10.57 + +*+++ +++++++++ ++ Angle PSI LEU 28 317.00 337.00 10 4.97 9.68 *+++ + + + +++ Angle PHI ASN 29 285.40 305.40 9 4.50 8.47 + +++++ ++* Angle PHI ASP- 30 284.00 304.00 8 4.47 10.23 ++ + * ++++ Angle PSI LEU 31 311.50 331.50 15 6.76 13.40 ++* + ++ +++++++++ Angle PHI LEU 35 283.00 303.00 11 6.87 13.98 +++ + + +* + ++ + Angle PSI GLU- 36 308.00 328.00 9 4.41 12.36 +++ + * + + + + Angle PHI THR 62 83.00 103.00 10 4.61 8.64 ++ + + +* + + ++ Angle PSI ASN 88 124.00 160.00 11 5.25 8.56 + ++++++ + ++ * 260 violated distance constraints. 10 violated angle constraints. RMSDs for residues 1..95: Average backbone RMSD to mean : 0.61 +/- 0.18 A (0.38..0.96 A) Average heavy atom RMSD to mean : 1.10 +/- 0.19 A (0.87..1.48 A)