Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 39.99 217 0.0446 0.82 18 34.6 0.29 11 2.5025 18.91 2 40.00 204 0.0448 0.79 14 34.4 0.29 11 2.4520 18.77 3 40.08 218 0.0443 0.84 22 36.6 0.29 13 2.5012 18.59 4 40.19 212 0.0445 0.82 20 36.0 0.28 12 2.5752 19.12 5 40.37 202 0.0447 0.89 18 35.3 0.32 10 2.5592 18.86 6 40.40 210 0.0447 0.84 16 35.5 0.29 11 2.5771 18.90 7 40.47 209 0.0445 0.83 22 36.2 0.29 12 2.5386 18.52 8 41.18 219 0.0453 0.86 19 35.0 0.29 13 2.5702 18.78 9 41.29 225 0.0455 0.83 20 35.3 0.29 13 2.4452 18.40 10 41.40 221 0.0452 0.82 21 37.0 0.29 12 2.5018 18.21 11 41.53 213 0.0456 0.81 19 34.9 0.43 11 2.4656 18.59 12 41.63 206 0.0456 0.83 20 36.0 0.30 13 2.5875 18.90 13 41.86 211 0.0451 0.84 24 38.4 0.29 11 2.4894 18.71 14 42.03 215 0.0445 0.84 23 38.1 0.48 11 2.5810 18.57 15 42.04 218 0.0459 0.86 23 36.4 0.32 8 2.4625 18.80 16 42.25 227 0.0454 0.81 18 38.3 0.31 10 2.5794 18.61 17 42.34 215 0.0459 0.83 18 36.7 0.28 10 2.4712 18.69 18 42.40 222 0.0457 0.83 18 37.1 0.29 13 2.5835 18.63 19 42.81 220 0.0457 0.83 31 38.8 0.29 7 2.4548 19.32 20 42.88 220 0.0458 0.86 23 37.5 0.38 14 2.6577 18.52 Ave 41.36 215 0.0452 0.83 20 36.4 0.31 11 2.5278 18.72 +/- 0.95 7 0.0005 0.02 3 1.3 0.05 2 0.0589 0.24 Min 39.99 202 0.0443 0.79 14 34.4 0.28 7 2.4452 18.21 Max 42.88 227 0.0459 0.89 31 38.8 0.48 14 2.6577 19.32 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLU 41 - HB2 GLU 41 3.33 20 0.26 0.26 ++++++++++++*+++++++ peak 736 Upper HA LEU 45 - QQD LEU 45 2.94 14 0.17 0.26 +++ +++++ *++ ++ + peak 764 Upper QD PHE 47 - QD1 LEU 65 4.39 20 0.40 0.45 +++*++++++++++++++++ peak 2398 Upper QD PHE 47 - H ARG 70 4.91 20 0.45 0.53 +++++++++++++++*++++ peak 97 Upper QE PHE 47 - QB GLU 390 5.22 9 0.17 0.30 ++ + + ++ + +* peak 13205 Upper HZ PHE 47 - H CYS 69 4.91 6 0.19 0.32 + + + ++ * peak 86 Upper HZ PHE 47 - HB VAL 388 4.23 20 0.29 0.36 ++++++++++++++*+++++ peak 290 Upper H ARG 48 - QG ARG 48 3.76 10 0.16 0.32 + + +*++ + +++ peak 747 Upper QE PHE 50 - H LEU 62 4.88 13 0.21 0.33 +++* ++++ ++ +++ peak 78 Upper QB HIS 51 - QG GLU 53 4.68 19 0.26 0.31 +++++++++*+++ ++++++ peak 2048 Upper QB HIS 51 - QB ALA 395 3.91 18 0.24 0.29 +++ +++++*+++++++++ peak 8174 Upper H TYR 52 - QD TYR 52 3.89 20 0.29 0.30 +*++++++++++++++++++ peak 62 Upper QE TYR 52 - QB ALA 395 4.44 20 0.56 0.61 +++*++++++++++++++++ peak 234 Upper QB GLU 53 - HB THR 56 4.18 14 0.21 0.24 + +* ++++ ++ ++ +++ peak 2102 Upper QB GLU 53 - QB ALA 61 4.28 20 0.37 0.47 ++++*+++++++++++++++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.69 20 0.54 0.57 +++++++++*++++++++++ peak 1710 Upper QG GLU 54 - H ALA 55 3.83 15 0.25 0.31 + +++++*+++++ +++ peak 809 Upper HA ALA 55 - QG2 THR 56 4.50 20 0.60 0.62 +++++++++++++*++++++ peak 2114 Upper HA THR 56 - QG2 THR 56 2.99 20 0.22 0.22 +++++++++++++*++++++ peak 704 Upper HA THR 56 - H GLY 57 3.19 20 0.23 0.26 +++++++++++++*++++++ peak 819 Upper QG2 THR 56 - H LEU 62 5.31 20 0.29 0.35 +*++++++++++++++++++ peak 1774 Upper QG2 THR 56 - QE2 GLN 64 3.69 11 0.19 0.23 + ++ +++ +* +++ peak 1772 Upper H GLY 57 - QG GLU 60 4.87 19 0.27 0.30 *+++ +++++++++++++++ peak 824 Upper H GLN 59 - HG LEU 62 5.16 20 0.82 0.89 ++++*+++++++++++++++ peak 839 Upper HA GLN 59 - QB ALA 61 4.64 19 0.24 0.32 ++++*++ ++++++++++++ peak 1604 Upper HA GLN 59 - HB3 LEU 62 4.22 20 0.36 0.45 ++++*+++++++++++++++ peak 1873 Upper QB GLN 59 - QB ALA 416 3.31 20 0.35 0.39 +++++*++++++++++++++ peak 18137 Upper H GLU 60 - HG2 GLU 60 4.27 18 0.21 0.25 + ++ ++*++++++++++++ peak 860 Upper H GLU 60 - QG GLU 60 3.48 19 0.45 0.49 ++++ ++*++++++++++++ peak 860 Upper H GLU 60 - HA ALA 61 4.77 20 0.47 0.52 ++++*+++++++++++++++ peak 2256 Upper H GLU 60 - QB ALA 63 4.66 19 0.26 0.29 ++++ ++*++++++++++++ peak 863 Upper HA GLU 60 - HG2 GLU 60 3.55 19 0.22 0.25 +*++ +++++++++++++++ peak 2227 Upper HB2 GLU 60 - H ALA 61 3.76 19 0.24 0.28 ++++ ++++++++*++++++ peak 891 Upper QB ALA 61 - HG LEU 62 4.71 20 0.54 0.56 +*++++++++++++++++++ peak 2282 Upper QB ALA 61 - HZ PHE 392 4.37 20 0.31 0.34 +++++++++*++++++++++ peak 10171 Upper H LEU 62 - HG LEU 62 3.31 20 0.63 0.67 ++++*+++++++++++++++ peak 884 Upper QD2 LEU 62 - HG3 PRO 412 5.35 20 0.47 0.49 ++++++++++++++++*+++ peak 18268 Upper QB ALA 63 - H LEU 65 4.20 20 0.30 0.34 *+++++++++++++++++++ peak 1698 Upper HB3 GLN 64 - H LEU 65 3.80 19 0.26 0.36 + ++*+++++++++++++++ peak 2348 Upper QQD LEU 65 - QB ARG 66 4.60 20 0.32 0.38 +*++++++++++++++++++ peak 2427 Upper QG ARG 66 - QQG VAL 388 3.68 6 0.17 0.23 + + ++*+ peak 13144 Upper H GLU 67 - QQD LEU 68 4.74 18 0.21 0.27 + *++++ ++++++++++++ peak 956 Upper H GLU 67 - H ARG 70 4.50 17 0.25 0.30 + +++++++++ *++++++ peak 195 Upper HA GLU 67 - HD3 ARG 70 4.84 8 0.12 0.23 * + +++ + ++ peak 2591 Upper QQD LEU 68 - H CYS 69 3.68 19 0.21 0.23 ++++ +++*+++++++++++ peak 2535 Upper QQD LEU 68 - H ARG 70 4.84 16 0.23 0.30 + *++++ +++++ +++++ peak 991 Upper HA CYS 69 - QQG VAL 388 4.20 14 0.27 0.39 + +++++ +* ++++ ++ peak 3150 Upper H ARG 70 - HE3 TRP 72 4.82 14 0.25 0.38 +++ + +++ + +++++* peak 136 Upper QB ARG 70 - H ARG 74 4.21 6 0.17 0.32 ++ + ++* peak 995 Upper H GLN 71 - QG ARG 74 4.38 16 0.22 0.26 ++ ++* ++++ ++++ +++ peak 286 Upper QB GLN 71 - H LEU 73 4.81 19 0.28 0.31 ++++++++ ++*++++++++ peak 751 Upper H TRP 72 - HA ARG 74 5.00 20 0.41 0.50 ++++++++*+++++++++++ peak 2671 Upper QB TRP 72 - HZ3 TRP 72 4.23 20 0.41 0.41 +++++++++++*++++++++ peak 214 Upper HZ2 TRP 72 - HG LEU 86 4.16 10 0.25 0.49 + ++ ++ +++* + peak 3564 Upper HZ2 TRP 72 - QD1 LEU 86 4.29 8 0.14 0.36 + ++* ++ + + peak 194 Upper HH2 TRP 72 - QB LEU 89 4.67 8 0.15 0.33 + +++ + +* + peak 202 Upper QQD LEU 73 - H MET 83 5.17 6 0.15 0.30 + + + *+ + peak 1072 Upper QQD LEU 73 - H LEU 387 4.99 9 0.14 0.29 + ++ * ++ + + + peak 11103 Upper QD PRO 75 - QE MET 83 4.10 6 0.17 0.22 *+ + +++ peak 1641 Upper H GLU 76 - QE MET 83 4.07 13 0.23 0.50 ++ + ++ + + ++* +++ peak 1012 Upper H ARG 78 - QG MET 83 4.80 6 0.15 0.50 + + + + * + peak 1022 Upper HA SER 79 - H GLU 81 4.05 18 0.36 0.56 ++++++++++++*+++++ peak 344 Upper HA LYS 80 - QD LYS 80 3.89 9 0.15 0.34 +++ ++ *++ + peak 284 Upper QB LYS 80 - H GLN 82 4.34 13 0.23 0.45 + + ++ ++++ * ++++ peak 1060 Upper QB LYS 80 - H GLU 376 3.98 10 0.20 0.49 ++ + ++ ++ + *+ peak 11014 Upper QD LYS 80 - QQD LEU 84 4.75 16 0.29 0.58 +++ +++++ + +++++*+ peak 2853 Upper H GLU 81 - QQD LEU 84 4.74 10 0.18 0.43 + + ++ * ++ ++ + peak 1046 Upper HA MET 83 - QE MET 83 3.98 13 0.22 0.42 + + ++ ++ + +++++* peak 8130 Upper QB LEU 84 - QB LEU 373 4.77 8 0.17 0.41 +++ ++ + + * peak 11902 Upper HG LEU 84 - H GLU 85 4.35 8 0.24 0.78 ++ + ++ *+ + peak 3021 Upper HG LEU 84 - HD2 PRO 375 4.02 13 0.24 0.38 + * ++++ +++++++ peak 2684 Upper QQD LEU 84 - H LEU 86 4.76 12 0.20 0.37 + + + + ++ ++++*+ peak 3023 Upper HA GLU 85 - HG2 GLU 85 3.45 6 0.08 0.28 ++ + + + * peak 326 Upper H LEU 86 - QB LEU 87 3.85 20 0.35 0.50 ++++++++++++++++++*+ peak 1092 Upper HA LEU 86 - H GLU 90 4.59 20 0.38 0.52 ++*+++++++++++++++++ peak 3087 Upper H LEU 87 - HG LEU 87 4.00 8 0.19 0.49 + + *+ ++ + + peak 3100 Upper H LEU 87 - QD1 LEU 87 3.78 20 0.48 0.55 *+++++++++++++++++++ peak 1104 Upper HB2 LEU 87 - H VAL 88 4.01 9 0.15 0.23 +++ ++* ++ + peak 1117 Upper QQD LEU 87 - HA ARG 366 4.17 10 0.17 0.32 ++* ++++ ++ + peak 2431 Upper QQD LEU 87 - HZ2 TRP 372 4.02 9 0.20 0.40 +++ +++* + + peak 192 Upper H VAL 88 - QB ARG 366 5.12 15 0.24 0.37 +++ ++++++ ++* +++ peak 2448 Upper HA VAL 88 - QB PRO 112 4.79 19 0.29 0.49 +++++++++ ++++*+++++ peak 3139 Upper HB VAL 88 - HZ PHE 347 4.23 16 0.32 0.46 +*++++++++ +++ +++ peak 10290 Upper QQG VAL 88 - H GLU 90 4.34 15 0.22 0.31 *+++ +++++ +++ +++ peak 8205 Upper QQG VAL 88 - H LEU 362 4.96 18 0.30 0.52 +++++++++++ +++++*+ peak 10886 Upper HG LEU 89 - H GLU 90 4.13 15 0.20 0.30 ++++ +++ *++++ +++ peak 1145 Upper HA GLN 91 - HZ PHE 347 4.64 20 0.30 0.40 +++++++*++++++++++++ peak 87 Upper H PHE 92 - QB PRO 112 4.41 19 0.29 0.44 +++++++++ ++++++++*+ peak 1166 Upper QE PHE 92 - HA PRO 112 3.62 19 0.29 0.39 ++++ ++++*++++++++++ peak 111 Upper QE PHE 92 - H VAL 119 4.80 12 0.22 0.35 +++++ + +++* ++ peak 131 Upper H LEU 93 - HA2 GLY 94 5.20 15 0.21 0.23 +++*+ +++++++ +++ peak 3305 Upper QQD LEU 93 - QG GLN 101 3.58 17 0.24 0.33 +++ +++++*+ + ++++++ peak 3273 Upper QD1 LEU 93 - H ALA 115 5.29 8 0.15 0.25 ++++ + + + * peak 3299 Upper QB ALA 95 - QE TYR 352 4.44 20 0.56 0.61 +++++++*++++++++++++ peak 10234 Upper H LEU 96 - HA GLN 101 5.10 20 0.27 0.30 ++++++++++++++++++*+ peak 462 Upper HA LEU 96 - QG PRO 97 3.85 18 0.21 0.23 ++++ +++++* ++++++++ peak 3408 Upper QQD LEU 96 - H GLN 105 4.90 20 0.25 0.33 ++*+++++++++++++++++ peak 1220 Upper QB PRO 97 - QG1 ILE 100 4.73 20 0.28 0.45 +++++++++++++++*++++ peak 3395 Upper HA PRO 98 - HA GLN 101 4.79 20 0.72 0.75 +++++++++++++++++*++ peak 3433 Upper HA GLU 99 - QD1 ILE 100 4.77 20 0.44 0.57 ++++++++*+++++++++++ peak 2034 Upper QB GLU 99 - HB ILE 100 4.09 20 0.46 0.82 +++++++++++++++++++* peak 3456 Upper QG GLU 99 - QG2 ILE 100 4.23 20 0.42 0.49 ++++++++++++++++++*+ peak 1613 Upper H ILE 100 - HG12 ILE 100 3.94 20 0.37 0.47 +++++++++++++++*++++ peak 3492 Upper HB ILE 100 - QD TYR 352 4.46 20 0.31 0.40 ++++++++*+++++++++++ peak 18342 Upper QG2 ILE 100 - QB GLN 101 3.62 18 0.28 0.33 +++++++*+ +++++ ++++ peak 1612 Upper H GLN 101 - QG GLN 101 3.67 20 0.29 0.29 ++*+++++++++++++++++ peak 4109 Upper H GLN 101 - HG2 GLN 101 4.28 20 0.27 0.29 +++++++++++++++*++++ peak 4109 Upper HB2 GLN 101 - H ALA 102 3.61 14 0.22 0.27 ++++*+ + ++++ + ++ peak 1213 Upper QB ALA 102 - H GLN 105 4.69 16 0.22 0.25 ++ +++*++ ++++ ++ ++ peak 1218 Upper HA ARG 103 - QQG VAL 104 4.10 20 0.48 0.50 +++++++++*++++++++++ peak 3578 Upper QB GLN 107 - H LEU 118 4.91 20 0.29 0.33 ++++++*+++++++++++++ peak 3622 Upper HA PRO 109 - H GLY 110 3.21 20 0.37 0.37 ++++*+++++++++++++++ peak 560 Upper H GLU 113 - HB3 GLU 113 3.34 15 0.21 0.27 + ++++++ ++++* + ++ peak 1269 Upper H GLU 113 - HA GLU 114 4.61 20 0.49 0.52 +++++++++++++++*++++ peak 3875 Upper H GLU 113 - QD2 LEU 362 5.09 7 0.14 0.44 ++++ *++ peak 2316 Upper HA GLU 113 - H ALA 115 4.27 20 0.43 0.46 ++++++++++++*+++++++ peak 567 Upper HA GLU 113 - H ALA 117 4.46 20 0.31 0.35 ++++++++*+++++++++++ peak 575 Upper HG2 GLU 113 - H GLU 114 4.63 15 0.21 0.28 ++++ ++ * ++++ +++ + peak 3817 Upper HA GLU 114 - HG3 GLU 114 3.51 20 0.24 0.28 ++++++++*+++++++++++ peak 502 Upper HA GLU 114 - H ALA 116 3.79 20 0.29 0.33 ++++++*+++++++++++++ peak 3874 Upper QB GLU 114 - H ALA 117 4.27 20 0.45 0.49 +++++++*++++++++++++ peak 1292 Upper HG3 GLU 114 - H ALA 115 4.51 17 0.21 0.23 ++*+++++++++++ + ++ peak 3865 Upper H ALA 115 - QB ALA 116 3.96 20 0.29 0.35 +++++++++++++*++++++ peak 1285 Upper QB ALA 115 - H ALA 117 3.90 20 0.56 0.57 +++++++++++++++*++++ peak 1295 Upper H ALA 116 - HG LEU 118 3.97 20 0.32 0.34 ++*+++++++++++++++++ peak 974 Upper HA LEU 118 - QD1 LEU 118 3.80 20 0.25 0.28 +++++++*++++++++++++ peak 886 Upper HA LEU 118 - QQD LEU 118 3.01 20 0.29 0.33 ++++++++*+++++++++++ peak 530 Upper HB3 LEU 118 - H VAL 119 3.67 20 0.30 0.32 +++++++++*++++++++++ peak 1311 Upper H VAL 119 - HB VAL 119 3.35 20 0.26 0.26 *+++++++++++++++++++ peak 1309 Upper H VAL 119 - HA ASP 120 4.92 20 0.37 0.44 ++++++++*+++++++++++ peak 626 Upper H LEU 122 - HB3 LEU 122 3.37 20 0.23 0.24 +++++++++++*++++++++ peak 1327 Upper H GLU 341 - HB2 GLU 341 3.33 20 0.26 0.27 *+++++++++++++++++++ peak 10736 Upper HA LEU 345 - QQD LEU 345 2.94 12 0.15 0.28 ++ +++ + + *++++ peak 10764 Upper QD PHE 347 - QD1 LEU 365 4.39 18 0.32 0.42 +++++++++++++* ++++ peak 12398 Upper QD PHE 347 - H ARG 370 4.91 20 0.49 0.55 +++++++++++++++++*++ peak 10097 Upper HZ PHE 347 - H CYS 369 4.91 19 0.29 0.47 +++++++++++ ++++++*+ peak 10086 Upper HZ PHE 347 - HA CYS 369 5.04 16 0.33 0.46 ++++ +++*+ +++++++ peak 10285 Upper H PHE 350 - H HIS 351 4.35 8 0.20 0.27 ++ + + + * + + peak 10140 Upper QD PHE 350 - QB ALA 361 3.84 7 0.13 0.22 + + + + ++* peak 10277 Upper QB HIS 351 - QG GLU 353 4.68 8 0.19 0.22 +* ++ + +++ peak 12048 Upper H TYR 352 - QD TYR 352 3.89 20 0.29 0.30 +++++++++*++++++++++ peak 10062 Upper QB GLU 353 - HB THR 356 4.18 17 0.22 0.25 ++++ ++++ + +*++++++ peak 12102 Upper QB GLU 353 - QB ALA 361 4.28 20 0.32 0.47 +++++++++++*++++++++ peak 18142 Upper QG GLU 353 - QB ALA 355 3.69 20 0.48 0.59 +++++++++++*++++++++ peak 11710 Upper QG GLU 354 - H ALA 355 3.83 8 0.20 0.28 + + ++ +* + + peak 10809 Upper HA ALA 355 - QG2 THR 356 4.50 20 0.60 0.63 +++++++*++++++++++++ peak 12114 Upper QB ALA 355 - H GLY 357 4.04 6 0.18 0.24 ++ *+ ++ peak 10826 Upper HA THR 356 - QG2 THR 356 2.99 20 0.21 0.22 +++++++++++++*++++++ peak 10704 Upper HA THR 356 - H GLY 357 3.19 20 0.24 0.25 ++++++++*+++++++++++ peak 10819 Upper QG2 THR 356 - H LEU 362 5.31 7 0.10 0.32 ++++ *++ peak 11774 Upper QG2 THR 356 - QE2 GLN 364 3.69 17 0.21 0.28 +++++++* + ++++++++ peak 11772 Upper H GLY 357 - QG GLU 360 4.87 20 0.31 0.33 ++++++++++++*+++++++ peak 10824 Upper H GLN 359 - QB LEU 362 5.00 10 0.15 0.31 +++ + + *+ +++ peak 10838 Upper H GLN 359 - HG LEU 362 5.16 7 0.23 0.66 ++++ ++* peak 10839 Upper HA GLN 359 - QB ALA 361 4.64 20 0.36 0.41 ++++++++++++++++*+++ peak 11604 Upper HA GLN 359 - HB3 LEU 362 4.22 19 0.38 0.51 +++++++++++ ++++++*+ peak 11873 Upper H GLU 360 - QG GLU 360 3.48 20 0.45 0.48 +++*++++++++++++++++ peak 10860 Upper H GLU 360 - HA ALA 361 4.77 20 0.47 0.51 +++++++++++++++++++* peak 12256 Upper H GLU 360 - QB ALA 363 4.66 7 0.14 0.25 +*++ +++ peak 10863 Upper HA GLU 360 - HG2 GLU 360 3.55 20 0.24 0.26 ++++++++++*+++++++++ peak 12227 Upper HB2 GLU 360 - H ALA 361 3.76 20 0.25 0.27 ++++++++*+++++++++++ peak 10891 Upper QB ALA 361 - HG LEU 362 4.71 7 0.20 0.57 *+++ +++ peak 12282 Upper QB ALA 361 - QQD LEU 362 3.33 13 0.24 0.39 +++ +*++ ++++++ peak 12265 Upper QB ALA 361 - QD1 LEU 362 3.83 13 0.30 0.50 +++ ++*+ ++++++ peak 12274 Upper QB ALA 361 - QD2 LEU 362 3.83 12 0.16 0.37 +++ ++ + *+++++ peak 12265 Upper H LEU 362 - HG LEU 362 3.31 7 0.22 0.63 ++++ *++ peak 10884 Upper HA LEU 362 - QD1 LEU 362 3.57 13 0.22 0.35 +++ ++++ +++++* peak 18304 Upper QD1 LEU 362 - H LEU 365 5.50 13 0.46 0.72 +++ ++*+ ++++++ peak 12306 Upper QB ALA 363 - H LEU 365 4.20 20 0.29 0.34 ++++*+++++++++++++++ peak 11698 Upper HA GLN 364 - HG3 GLN 364 3.74 9 0.17 0.21 *+ + + +++++ peak 11339 Upper HB3 GLN 364 - H LEU 365 3.80 17 0.31 0.39 ++++++++ + ++++*+++ peak 12348 Upper QQD LEU 365 - QB ARG 366 4.60 16 0.21 0.22 ++++ ++++++ *+++++ peak 12427 Upper H GLU 367 - QQD LEU 368 4.74 11 0.20 0.25 ++++ +*+++ + + peak 10956 Upper H GLU 367 - H ARG 370 4.50 7 0.19 0.26 + +++ + * + peak 10195 Upper QQD LEU 368 - H CYS 369 3.68 6 0.20 0.23 + + +* + + peak 12535 Upper QQD LEU 368 - H ARG 370 4.84 18 0.28 0.35 ++++++++++ ++++++*+ peak 10991 Upper QD2 LEU 368 - H CYS 369 4.26 6 0.18 0.26 *+ ++ + + peak 12535 Upper H ARG 370 - HE3 TRP 372 4.82 9 0.18 0.35 + + +*+ ++ + + peak 10136 Upper QB GLN 371 - H LEU 373 4.81 20 0.26 0.28 +++++++++++++++++*++ peak 10751 Upper H TRP 372 - HA ARG 374 5.00 20 0.46 0.54 +++++++++++++++*++++ peak 12671 Upper QB TRP 372 - HZ3 TRP 372 4.23 20 0.41 0.41 *+++++++++++++++++++ peak 10214 Upper HZ2 TRP 372 - HG LEU 386 4.16 7 0.19 0.47 + + *+ + + + peak 13564 Upper HZ2 TRP 372 - QD1 LEU 386 4.29 10 0.17 0.36 +* ++ ++ + + ++ peak 10194 Upper HH2 TRP 372 - QB LEU 389 4.67 10 0.21 0.36 +++ ++ + * + ++ peak 10202 Upper QD PRO 375 - QE MET 383 4.10 8 0.17 0.27 + + ++ + ++* peak 11641 Upper H GLU 376 - QE MET 383 4.07 7 0.16 0.45 + ++ * + ++ peak 11012 Upper H ARG 378 - QG MET 383 4.80 6 0.18 0.57 ++ + * + + peak 11022 Upper HA SER 379 - H GLU 381 4.05 17 0.31 0.41 *+ ++++++ +++++ ++++ peak 10344 Upper HA LYS 380 - QD LYS 380 3.89 14 0.24 0.36 ++ + ++*+ + + + ++++ peak 10284 Upper QB LYS 380 - H GLN 382 4.34 16 0.23 0.29 +++*++++ +++ ++ +++ peak 11060 Upper QD LYS 380 - QQD LEU 384 4.75 6 0.15 0.30 + + +* + + peak 12853 Upper HA MET 383 - QE MET 383 3.98 15 0.25 0.72 + ++++*+ +++++ + ++ peak 18130 Upper QQD LEU 384 - H LEU 386 4.76 19 0.34 0.48 ++++++ +++++++++*+++ peak 13023 Upper H LEU 386 - QB LEU 387 3.85 20 0.36 0.46 +++++++++++++++*++++ peak 11092 Upper HA LEU 386 - H GLU 390 4.59 17 0.29 0.44 +++++++++*+ ++++ ++ peak 13087 Upper H LEU 387 - HG LEU 387 4.00 8 0.20 0.59 + ++ * + ++ + peak 13100 Upper H LEU 387 - QD1 LEU 387 3.78 17 0.40 0.54 +++++++++++ ++++ +* peak 11104 Upper HB2 LEU 387 - H VAL 388 4.01 7 0.16 0.22 + + + + ++ * peak 11117 Upper HA VAL 388 - QB PRO 412 4.79 19 0.27 0.36 +++++++++++++++ +++* peak 13139 Upper QQG VAL 388 - H GLU 390 4.34 6 0.18 0.28 + ++ +* + peak 18205 Upper QQG VAL 388 - QD PHE 392 3.89 19 0.24 0.29 ++++++++ ++++++++*++ peak 10150 Upper HA LEU 389 - QD2 LEU 389 3.62 14 0.21 0.38 + +*++++++ +++ ++ peak 10856 Upper HG LEU 389 - H GLU 390 4.13 6 0.10 0.35 + ++ ++ * peak 11145 Upper H GLU 390 - QD PRO 412 4.99 12 0.21 0.33 + +++ + + * + ++++ peak 10411 Upper H PHE 392 - QB PRO 412 4.41 9 0.20 0.32 + * ++ + + + ++ peak 11166 Upper QE PHE 392 - HA PRO 412 3.62 20 0.29 0.38 ++++++++++*+++++++++ peak 10111 Upper H LEU 393 - HG LEU 393 3.91 8 0.16 0.42 + + +*+ + ++ peak 13285 Upper H LEU 393 - HA2 GLY 394 5.20 11 0.20 0.23 + * + ++ ++ +++ + peak 13305 Upper QQD LEU 393 - QG GLN 401 3.58 11 0.20 0.25 + ++* + + + +++ + peak 13273 Upper QD1 LEU 393 - H ALA 415 5.29 6 0.11 0.25 + * + +++ peak 13299 Upper H LEU 396 - HA GLN 401 5.10 20 0.29 0.33 +++++*++++++++++++++ peak 10462 Upper HA LEU 396 - QG PRO 397 3.85 19 0.21 0.23 + ++++*+++++++++++++ peak 13408 Upper HG LEU 396 - QQG VAL 419 3.59 8 0.19 0.23 + ++ * + ++ + peak 13952 Upper QQD LEU 396 - QD1 ILE 400 3.57 15 0.21 0.24 ++ + *++++++++ +++ peak 13472 Upper QQD LEU 396 - H GLN 405 4.90 20 0.28 0.32 +++++++++++*++++++++ peak 11220 Upper QB PRO 397 - QG1 ILE 400 4.73 19 0.26 0.38 ++++++++ +++++++*+++ peak 13395 Upper HA PRO 398 - HA GLN 401 4.79 20 0.69 0.73 ++++++++++*+++++++++ peak 13433 Upper HA GLU 399 - QD1 ILE 400 4.77 20 0.49 0.52 ++++++++++++*+++++++ peak 12034 Upper QB GLU 399 - HB ILE 400 4.09 20 0.56 0.86 +++++++*++++++++++++ peak 13456 Upper QG GLU 399 - QG2 ILE 400 4.23 20 0.40 0.48 ++++++++++*+++++++++ peak 11613 Upper H ILE 400 - HG12 ILE 400 3.94 20 0.37 0.44 ++++++++++++++++*+++ peak 13492 Upper QG2 ILE 400 - QB GLN 401 3.62 18 0.28 0.33 ++++++++*++++++ +++ peak 11612 Upper H GLN 401 - QG GLN 401 3.67 20 0.28 0.29 ++++++++*+++++++++++ peak 14109 Upper H GLN 401 - HG2 GLN 401 4.28 20 0.29 0.30 +++++++++++*++++++++ peak 14109 Upper HB2 GLN 401 - H ALA 402 3.61 15 0.22 0.27 +++++ + ++++++ +* + peak 11213 Upper QB ALA 402 - H GLN 405 4.69 17 0.24 0.29 +++++++ ++++++++* + peak 11218 Upper HA ARG 403 - QQG VAL 404 4.10 20 0.45 0.50 ++++++++++++++++++*+ peak 13578 Upper QB GLN 407 - H LEU 418 4.91 19 0.28 0.34 *++++++++++++++++ ++ peak 13622 Upper HA PRO 409 - H GLY 410 3.21 20 0.36 0.37 +++++++++++++++++*++ peak 10560 Upper H GLY 410 - QG GLU 414 4.46 7 0.20 0.28 + + ++ + *+ peak 11253 Upper H GLU 413 - HA GLU 414 4.61 20 0.50 0.52 +++++++++++++++++*++ peak 13875 Upper HA GLU 413 - H ALA 415 4.27 20 0.39 0.42 +++++*++++++++++++++ peak 10567 Upper HA GLU 413 - H ALA 417 4.46 20 0.37 0.48 +++++++++++++++++*++ peak 10575 Upper HG2 GLU 413 - H GLU 414 4.63 20 0.35 0.37 +*++++++++++++++++++ peak 13817 Upper HA GLU 414 - HG3 GLU 414 3.51 20 0.26 0.28 +++++++*++++++++++++ peak 10502 Upper HA GLU 414 - H ALA 416 3.79 20 0.29 0.31 +++++++++++++++*++++ peak 13874 Upper QB GLU 414 - H ALA 417 4.27 20 0.45 0.49 +++++++++++*++++++++ peak 11292 Upper HG3 GLU 414 - H ALA 415 4.51 20 0.23 0.26 +++++++++*++++++++++ peak 13865 Upper H ALA 415 - QB ALA 416 3.96 20 0.33 0.35 +++++*++++++++++++++ peak 11285 Upper QB ALA 415 - H ALA 417 3.90 20 0.55 0.56 +++++++*++++++++++++ peak 11295 Upper H ALA 416 - HG LEU 418 3.97 20 0.32 0.36 +++++*++++++++++++++ peak 10974 Upper HA LEU 418 - QQD LEU 418 3.01 18 0.28 0.31 +++++ ++++++++++* ++ peak 10530 Upper HA LEU 418 - QD1 LEU 418 3.80 20 0.25 0.31 +++++*++++++++++++++ peak 10886 Upper HB3 LEU 418 - H VAL 419 3.67 20 0.30 0.31 +++++*++++++++++++++ peak 11311 Upper H VAL 419 - HB VAL 419 3.35 20 0.26 0.26 ++++++++++++*+++++++ peak 11309 Upper H VAL 419 - HA ASP 420 4.92 20 0.37 0.40 +++++++++*++++++++++ peak 10626 Upper H LEU 422 - HB3 LEU 422 3.37 20 0.22 0.24 ++++++++*+++++++++++ peak 11327 VdW O PRO 58 - CD2 LEU 62 2.90 20 0.29 0.32 ++++*+++++++++++++++ VdW H GLN 59 - HG2 GLN 59 1.95 6 0.18 0.21 + * + + ++ VdW CD1 LEU 62 - HB2 PRO 412 2.60 20 0.25 0.27 +++++++++*++++++++++ VdW CG GLU 67 - C GLU 67 2.90 18 0.22 0.24 + +++++++ +++++++++* VdW SG CYS 69 - C CYS 69 3.10 8 0.13 0.29 * ++ + + ++ + VdW O ARG 70 - N ARG 74 2.75 6 0.17 0.29 + ++ + * + VdW CG TRP 72 - C TRP 72 2.90 19 0.21 0.22 *++++++++++++++++ ++ VdW CD1 TRP 72 - C TRP 72 3.10 6 0.17 0.21 ++* + + + VdW CA LEU 84 - CD2 LEU 84 3.00 7 0.14 0.25 + + + ++ *+ VdW CG GLU 85 - C GLU 85 2.90 6 0.07 0.23 ++ + + * + VdW CG1 VAL 88 - C VAL 88 2.90 16 0.20 0.27 +++*++++++ +++ +++ VdW O VAL 88 - N PHE 92 2.75 8 0.20 0.25 + ++* ++++ VdW HB3 LEU 96 - HD2 PRO 97 2.00 18 0.23 0.28 ++++ +++++* ++++++++ VdW H LEU 118 - CG LEU 118 2.55 17 0.21 0.23 +++ +++* ++++++ ++++ VdW O PRO 358 - CD2 LEU 362 2.90 7 0.09 0.26 *+++ +++ VdW CG GLU 367 - C GLU 367 2.90 20 0.24 0.24 +++++++++++++++*++++ VdW O ARG 370 - N ARG 374 2.75 11 0.20 0.25 +++ ++++++ + * VdW CG TRP 372 - C TRP 372 2.90 15 0.21 0.21 +++++++ ++ ++ + + *+ VdW CG1 VAL 388 - C VAL 388 2.90 20 0.23 0.25 +*++++++++++++++++++ VdW HB3 LEU 396 - HD2 PRO 397 2.00 19 0.23 0.25 + ++++*+++++++++++++ VdW CG2 ILE 400 - C ILE 400 2.90 8 0.20 0.23 + + + +++* + VdW H LEU 418 - CG LEU 418 2.55 19 0.21 0.27 +++++*++++++++++ +++ Angle PSI PRO 58 -41.00 -31.00 20 10.11 11.39 ++++*+++++++++++++++ Angle PHI GLN 59 -77.00 -57.00 20 10.94 13.51 ++++*+++++++++++++++ Angle PSI PRO 97 132.20 154.90 20 18.69 19.32 ++++++++++++++++++*+ Angle PSI PRO 98 -46.00 -28.00 9 5.11 6.02 + + *+++ + + + Angle PHI ILE 100 -73.00 -53.00 20 8.77 10.25 +++++++++++++++*++++ Angle PHI VAL 104 -77.00 -57.00 12 5.29 6.92 +++++++++ ++* Angle PSI PRO 358 -41.00 -31.00 7 2.73 9.00 *+++ +++ Angle PHI GLN 359 -77.00 -57.00 7 4.29 11.44 ++++ *++ Angle PHI ALA 363 -76.00 -56.00 7 3.36 6.34 ++ ++ * + + Angle PSI LEU 368 -52.00 -32.00 8 4.57 5.61 ++ +++ ++ * Angle PHI GLU 376 -78.00 -58.00 7 3.87 8.63 ++ ++ * + + Angle PSI PRO 397 132.20 154.90 20 18.32 18.82 ++++++++++++++++++*+ Angle PHI ILE 400 -73.00 -53.00 20 8.52 10.10 +++++++++++*++++++++ Angle PHI VAL 404 -77.00 -57.00 14 5.30 6.93 ++++ +++++*++ ++ 247 violated distance constraints. 14 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.31 +/- 0.09 A (0.19..0.55 A; 20 structures) Average heavy atom RMSD to mean : 0.72 +/- 0.06 A (0.63..0.86 A; 20 structures)