Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 25.76 124 0.0291 0.84 39 41.9 0.43 25 3.0671 16.83 2 25.92 123 0.0296 0.87 37 40.5 0.43 22 3.0134 16.59 3 26.37 134 0.0318 0.85 30 39.3 0.40 14 2.8262 16.76 4 27.84 149 0.0318 0.84 37 42.7 0.40 19 2.8969 17.07 5 30.67 170 0.0355 0.95 36 43.7 0.44 18 2.8832 16.69 6 30.71 155 0.0325 0.95 47 48.5 0.49 21 2.7645 16.89 7 31.02 170 0.0342 0.91 41 46.9 0.45 16 3.0439 21.57 8 31.03 146 0.0321 0.93 47 44.1 0.42 23 3.6318 28.23 9 31.33 153 0.0360 0.92 39 42.6 0.38 16 3.1301 18.74 10 31.64 155 0.0355 0.92 34 42.4 0.44 24 3.0094 19.14 11 31.69 135 0.0331 0.84 47 45.7 0.42 22 3.4423 24.98 12 31.75 146 0.0333 0.94 44 47.0 0.53 21 3.0045 16.87 13 31.93 164 0.0336 0.97 49 47.4 0.40 27 3.2289 22.73 14 32.08 133 0.0315 0.93 54 48.7 0.44 30 3.5849 23.91 15 32.31 151 0.0344 0.96 46 45.5 0.37 27 3.4462 21.69 16 32.38 169 0.0346 0.89 42 45.1 0.53 23 3.1998 20.87 17 32.64 170 0.0363 0.88 48 47.1 0.37 19 3.0274 20.34 18 33.00 155 0.0347 0.91 48 46.0 0.40 23 3.4707 26.74 19 33.89 158 0.0363 0.94 44 46.5 0.46 24 3.0322 18.10 20 33.94 150 0.0344 0.97 50 53.9 0.38 26 3.2974 17.79 Ave 30.89 151 0.0335 0.91 43 45.3 0.43 22 3.1500 20.13 +/- 2.40 14 0.0020 0.04 6 3.2 0.04 4 0.2473 3.53 Min 25.76 123 0.0291 0.84 30 39.3 0.37 14 2.7645 16.59 Max 33.94 170 0.0363 0.97 54 53.9 0.53 30 3.6318 28.23 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB ALA 43 - HG3 ARG 44 5.50 6 0.08 0.29 +* +++ + peak 1824 HG3 ARG 44 - HG LEU 45 Upper H ARG 44 - HD2 ARG 44 5.50 8 0.11 0.33 + ++ + +*+ + peak 705 Upper HD2 ARG 44 - HB2 LEU 45 5.19 9 0.10 0.53 ++ +++ * ++ + peak 1818 Upper HB2 LEU 45 - H ARG 46 3.63 8 0.07 0.16 ++ * ++ ++ + peak 665 Upper H ARG 46 - QD2 LEU 68 5.01 8 0.10 0.18 + + + ++ + *+ peak 2532 Upper QD PHE 47 - QD2 LEU 68 4.54 7 0.09 0.20 ++* + ++ + peak 2530 Upper QD PHE 47 - QG1 VAL 88 5.50 10 0.20 0.60 ++++ + ++++ * peak 2761 Upper QE PHE 47 - QB GLU 90 4.97 6 0.09 0.24 + ++ + + * peak 3205 Upper HZ PHE 47 - QD1 LEU 87 4.03 18 0.23 0.43 +++++ ++++++++++*+ + peak 292 Upper QD PHE 50 - HG LEU 65 3.49 6 0.07 0.17 * + ++ + + peak 283 Upper QE PHE 50 - HG LEU 65 4.06 6 0.09 0.34 + ++ + * + peak 270 Upper H TYR 52 - HG LEU 96 5.50 8 0.13 0.60 +*+ ++ +++ peak 793 Upper QD TYR 52 - QG2 VAL 119 3.77 12 0.23 0.50 + ++++ +*+ +++ + peak 250 Upper QE TYR 52 - QG2 THR 56 4.64 7 0.05 0.19 + + + *+ ++ peak 236 Upper QE TYR 52 - QB ALA 61 3.66 10 0.11 0.27 + +++*+ + +++ peak 233 Upper HB THR 56 - HG2 GLU 60 5.27 11 0.11 0.26 + ++ + + + +++ *+ peak 2104 Upper H GLN 59 - HG LEU 62 5.50 11 0.32 0.84 + + + + ++ +*+++ peak 839 Upper HG2 GLN 59 - QD1 LEU 62 5.50 7 0.10 0.30 + + + * +++ peak 2208 Upper HB3 GLU 60 - HE22 GLN 64 5.50 15 0.11 0.19 + ++++++ +++++++ * peak 925 Upper QB ALA 61 - HG LEU 65 4.22 6 0.10 0.39 + ++ * + + peak 1599 Upper H LEU 62 - QG1 VAL 88 5.50 7 0.11 0.42 + * +++ ++ peak 886 Upper QD1 LEU 62 - H LEU 65 5.50 10 0.38 0.83 + ++ ++ + ++ * + peak 2306 Upper QD1 LEU 62 - HG2 PRO 112 5.50 10 0.24 0.55 + + * + ++ +++ + peak 3750 Upper H GLN 64 - HE22 GLN 64 5.50 18 0.12 0.14 +++++++++*++ ++++++ peak 388 Upper H GLN 64 - QD1 LEU 68 5.50 6 0.11 0.38 ++ * ++ + peak 2513 Upper HB2 LEU 65 - QG1 VAL 88 3.20 7 0.14 0.48 +++ +*+ + peak 3146 Upper HB3 LEU 65 - H GLU 67 5.20 7 0.08 0.25 + ++ + ++ * peak 954 Upper QD1 LEU 65 - H GLU 67 5.50 20 0.33 0.54 *+++++++++++++++++++ peak 957 Upper QD1 LEU 65 - HA GLN 91 5.43 11 0.12 0.34 +++++ ++ ++ * + peak 3219 Upper QD1 LEU 65 - H PHE 92 3.71 6 0.08 0.33 * ++ + + + peak 1170 Upper H ARG 66 - QG1 VAL 88 3.88 6 0.09 0.34 + + +++ * peak 945 Upper H GLU 67 - QD2 LEU 68 5.50 15 0.20 0.41 + ++*++++++ +++++ peak 956 Upper QB GLU 67 - H GLN 71 5.35 11 0.09 0.21 + + + + ++ +*+++ peak 2482 Upper HA CYS 69 - QG2 VAL 88 5.30 8 0.10 0.37 +++ * + + ++ peak 2554 Upper H TRP 72 - QD2 LEU 73 5.50 18 0.35 0.51 +++++ ++*+++++++++ + peak 1341 Upper HB3 TRP 72 - H ARG 74 5.50 20 0.29 0.38 +++++++++++++++++*++ peak 993 Upper HD1 TRP 72 - QD2 LEU 73 5.31 17 0.16 0.27 +++++ ++++++++ ++* + peak 227 Upper HE3 TRP 72 - HB3 LEU 73 4.11 20 0.66 0.85 ++++++++++++++++++*+ peak 208 Upper HE1 TRP 72 - HG LEU 87 5.50 20 0.76 0.95 ++++*+++++++++++++++ peak 264 Upper HH2 TRP 72 - HB3 LEU 86 5.50 16 0.22 0.61 + + ++*+++++++++++ peak 3072 Upper H LEU 73 - QD2 LEU 73 3.75 18 0.22 0.32 +++++ ++++++*+++++ + peak 106 Upper HB3 LEU 73 - HG3 MET 83 5.50 13 0.13 0.29 +++++ +* + ++++ + peak 1898 Upper QD1 LEU 73 - H MET 83 5.49 11 0.13 0.38 + ++++++*+ + + peak 1073 Upper QD1 LEU 73 - QD2 LEU 87 3.13 19 0.32 0.67 +++++*++++++ +++++++ peak 3110 Upper QD2 LEU 73 - HA LEU 86 5.50 20 0.75 0.97 +++++++++++++++++++* peak 1785 Upper QD2 LEU 73 - HG LEU 86 5.50 7 0.07 0.21 ++*+ ++ + peak 3066 Upper QD2 LEU 73 - QD1 LEU 86 3.54 14 0.18 0.38 +++ *++ + ++ ++ +++ peak 3068 Upper H ARG 74 - H GLU 76 5.50 16 0.14 0.28 +++++ +++++ + +++ *+ peak 305 Upper HA PRO 75 - QG2 VAL 77 3.96 8 0.17 0.46 + +*++ ++ + peak 2694 Upper HA PRO 75 - QD1 LEU 84 4.69 13 0.10 0.21 ++++ + ++*++ +++ peak 3007 Upper H GLU 76 - QG1 VAL 77 4.82 8 0.32 0.82 + ++*+ ++ + peak 2770 Upper H GLU 76 - QG2 VAL 77 4.03 8 0.10 0.29 + +++* ++ + peak 1007 Upper HA GLU 76 - QG2 VAL 77 5.12 8 0.17 0.44 + ++++ ++ * peak 1736 Upper QB GLU 76 - QG2 VAL 77 4.28 8 0.20 0.52 + ++++ ++ * peak 1731 Upper HG2 GLU 76 - QG1 VAL 77 3.10 8 0.22 0.58 + ++*+ ++ + peak 2779 Upper HG3 GLU 76 - QG1 VAL 77 4.25 8 0.11 0.38 + ++++ ++ * peak 2753 HG3 GLU 76 - QG2 VAL 77 Upper H VAL 77 - QG1 VAL 77 3.75 6 0.04 0.13 + *+ + ++ peak 2763 Upper HB VAL 77 - HB3 ARG 78 5.28 9 0.18 0.38 + +++++ *+ + peak 2776 Upper HB VAL 77 - HG2 ARG 78 4.11 8 0.11 0.28 + ++*+ ++ + peak 2775 Upper HB VAL 77 - HG3 ARG 78 5.30 7 0.06 0.20 + ++++ * + peak 2792 Upper H ARG 78 - HD2 ARG 78 4.59 7 0.07 0.41 + +++ * + + peak 1020 Upper HB3 ARG 78 - H MET 83 4.69 6 0.07 0.19 + + + +* + peak 1077 Upper HD2 ARG 78 - H MET 83 5.50 6 0.09 0.18 * +++ ++ peak 1067 Upper HD3 ARG 78 - QD1 LEU 86 4.69 7 0.10 0.34 + + * + + + + peak 2801 Upper HE2 LYS 80 - H GLN 82 5.50 6 0.06 0.26 ++ + * + + peak 1054 Upper H GLU 81 - QD1 LEU 84 4.83 9 0.15 0.40 ++ + + * ++ + + peak 1046 Upper HA GLU 81 - H LEU 84 4.17 7 0.07 0.27 ++ + * + + + peak 2917 Upper H GLN 82 - HG2 MET 83 5.50 16 0.14 0.29 +++++++* ++++++++ peak 2982 Upper H MET 83 - QE MET 83 3.72 7 0.08 0.17 + + * + +++ peak 1070 Upper QE MET 83 - QD1 LEU 84 2.57 13 0.17 0.37 + +*+ ++++++ ++ + peak 1636 Upper HA LEU 84 - QD2 LEU 87 4.58 14 0.20 0.46 +++* ++ ++++ + ++ + peak 3124 Upper QB LEU 84 - HB VAL 88 4.16 8 0.12 0.32 ++* + +++ + peak 3001 Upper H LEU 86 - QD1 LEU 86 3.73 10 0.11 0.34 +++ *+ + ++ + + peak 1099 Upper HA LEU 86 - H GLU 90 4.92 6 0.06 0.24 ++++ * + peak 3087 Upper HB2 LEU 86 - QD2 LEU 87 3.08 11 0.19 0.45 +++ *+ + ++ + + + peak 3114 Upper HG LEU 87 - H VAL 88 4.49 8 0.10 0.27 ++++* + + + peak 1118 Upper QD1 LEU 87 - H LEU 89 4.63 6 0.07 0.20 +++* + + peak 1132 Upper HA VAL 88 - HB3 PRO 112 4.67 9 0.14 0.39 +++ + +++* + peak 3139 Upper HB VAL 88 - H LEU 89 3.24 9 0.39 0.97 +++ * ++++ + peak 1130 Upper QG2 VAL 88 - HG2 PRO 112 3.99 7 0.09 0.27 + + +*+ ++ peak 3149 Upper QG2 VAL 88 - HG3 PRO 112 5.08 6 0.08 0.30 + + ++* + peak 3778 Upper HB2 LEU 89 - H LEU 93 5.50 15 0.18 0.34 + + ++*+++++++++ + peak 1175 Upper HB3 LEU 89 - QD2 LEU 89 2.99 6 0.04 0.13 + * ++ ++ peak 3184 Upper QD2 LEU 89 - H ALA 116 5.49 6 0.05 0.16 + + * + + + peak 979 Upper H GLU 90 - QD1 LEU 93 5.42 6 0.06 0.18 ++* ++ + peak 1148 Upper H GLY 94 - HG2 GLN 101 5.50 20 0.27 0.35 +++++++++++*++++++++ peak 1174 Upper H LEU 96 - H GLN 101 5.50 20 0.32 0.46 ++++++++++++++++++*+ peak 468 Upper H LEU 96 - HA GLN 101 5.50 11 0.15 0.42 ++++*+ ++ + ++ peak 3521 Upper HB3 LEU 96 - HE22 GLN 101 5.50 16 0.15 0.27 ++++ +++ ++*+++++ + peak 1208 Upper QD1 LEU 96 - HG12 ILE 100 4.62 6 0.07 0.12 ++ + +* + peak 3468 Upper QD1 LEU 96 - H ALA 102 5.50 13 0.13 0.23 +++ * ++ + +++ ++ + peak 1212 Upper QD1 LEU 96 - H GLN 105 5.50 7 0.05 0.20 + *+ + + ++ peak 3359 Upper QD2 LEU 96 - HB2 GLN 101 5.50 16 0.17 0.39 ++ + +++*++ +++++++ peak 4060 Upper QD2 LEU 96 - HE21 GLN 101 5.50 14 0.14 0.31 ++ +* ++ ++ +++++ + peak 1202 Upper QD2 LEU 96 - H VAL 119 5.50 11 0.13 0.53 ++ + + ++ +++ *+ peak 3351 Upper H ILE 100 - HG12 ILE 100 3.14 9 0.10 0.16 + + * ++ ++ ++ peak 237 Upper H GLN 101 - HE21 GLN 101 5.24 8 0.10 0.61 * ++ +++ + + peak 481 Upper HA GLN 101 - HE22 GLN 101 4.97 10 0.10 0.23 + ++ + ++++* + peak 477 Upper HA ALA 102 - HE22 GLN 105 5.50 6 0.06 0.17 + + + + +* peak 497 Upper QQG VAL 104 - HA ARG 108 3.23 8 0.08 0.18 +* + + + +++ peak 3617 Upper HA ALA 116 - HB VAL 119 4.45 6 0.05 0.14 + + ++ +* peak 3960 Upper H ARG 123 - H ARG 124 3.86 6 0.13 0.57 + +* + ++ peak 591 Upper HA ARG 344 - HD1 TRP 372 5.50 6 0.07 0.27 ++ ++ * + peak 1842 Upper HA LEU 345 - QD PHE 347 5.03 8 0.10 0.30 ++ *+ + + + + peak 103 Upper HB2 LEU 345 - H ARG 346 3.63 7 0.05 0.14 * + ++ + + + peak 665 Upper H ARG 346 - QD2 LEU 368 5.01 6 0.08 0.23 + *+ + + + peak 2532 Upper QD PHE 347 - QD2 LEU 368 4.54 6 0.05 0.20 + ++ * + + peak 2530 Upper QD PHE 347 - HB3 CYS 369 5.39 8 0.08 0.22 +*+ +++ ++ peak 2542 Upper QD PHE 347 - QG1 VAL 388 5.50 6 0.13 0.60 + + ++ + * peak 2761 Upper QE PHE 347 - QD2 LEU 362 5.50 12 0.12 0.26 +++*++ ++ ++ ++ peak 2310 Upper QE PHE 347 - H CYS 369 4.55 7 0.09 0.29 + + + * ++ + peak 91 Upper HZ PHE 347 - QD1 LEU 387 4.03 18 0.21 0.38 +++++ +++ +*++++++++ peak 292 Upper QD PHE 350 - HG LEU 365 3.49 10 0.10 0.22 ++*++ ++ +++ peak 283 Upper QE PHE 350 - HG LEU 365 4.06 10 0.14 0.33 + +++ ++ +*++ peak 270 Upper H TYR 352 - HG LEU 396 5.50 8 0.13 0.60 +++ + + *+ + peak 793 Upper QD TYR 352 - QG2 VAL 419 3.77 17 0.32 0.56 ++++++*++++ + +++++ peak 250 Upper QE TYR 352 - QG2 THR 356 4.64 8 0.07 0.16 *+ ++ + + + + peak 236 Upper QE TYR 352 - H ALA 361 5.01 7 0.06 0.14 + *+ + + ++ peak 871 Upper QE TYR 352 - QB ALA 361 3.66 13 0.13 0.29 + ++ ++* ++++++ + peak 233 Upper HB THR 356 - HG2 GLU 360 5.27 9 0.09 0.19 +++ + + *+ + + peak 2104 Upper H GLN 359 - HG LEU 362 5.50 10 0.23 0.60 + +++++ + ++ * peak 839 Upper HG2 GLN 359 - QD1 LEU 362 5.50 9 0.11 0.23 + +++++ *+ + peak 2208 Upper HB3 GLU 360 - HE22 GLN 364 5.50 13 0.12 0.19 + + *+++ + ++++ ++ peak 925 Upper QB ALA 361 - HG LEU 365 4.22 10 0.17 0.43 + +++ ++ *+++ peak 1599 Upper QD1 LEU 362 - H LEU 365 5.50 10 0.37 0.83 ++ +++ ++ + +* peak 2306 Upper QD1 LEU 362 - HG2 PRO 412 5.50 10 0.20 0.47 + ++++* + ++ + peak 3750 Upper QD2 LEU 362 - H LEU 393 5.50 9 0.08 0.26 + ++++* ++ + peak 1173 Upper QD2 LEU 362 - H ALA 415 5.50 6 0.07 0.14 ++* + + + peak 2312 Upper H GLN 364 - HE22 GLN 364 5.50 10 0.10 0.15 + + ++ +++ * ++ peak 388 Upper H GLN 364 - QD1 LEU 368 5.50 8 0.10 0.33 + * ++ + + ++ peak 2513 Upper HB3 LEU 365 - H GLU 367 5.20 8 0.08 0.17 + +++ + +*+ peak 954 Upper QD1 LEU 365 - H GLU 367 5.50 20 0.28 0.44 +*++++++++++++++++++ peak 957 Upper QD1 LEU 365 - HA GLN 391 5.43 12 0.18 0.40 + ++++ +*+ ++++ peak 3219 Upper QD1 LEU 365 - H PHE 392 3.71 10 0.13 0.33 + +++ ++ +*++ peak 1170 Upper QD2 LEU 365 - H GLN 391 5.50 6 0.05 0.15 + ++ +* + peak 1153 Upper H GLU 367 - QD2 LEU 368 5.50 16 0.20 0.38 *+++ + ++++++++ +++ peak 956 Upper HA CYS 369 - QG2 VAL 388 5.30 6 0.05 0.23 + * + ++ + peak 2554 Upper HG3 ARG 370 - H ARG 374 5.50 8 0.11 0.55 + ++ +* +++ peak 2604 Upper HD2 ARG 370 - H ARG 374 5.50 6 0.08 0.19 + ++ +* + peak 2606 Upper HD3 ARG 370 - QD1 LEU 384 5.50 7 0.08 0.16 + + * ++ ++ peak 2567 Upper H TRP 372 - QD2 LEU 373 5.50 20 0.39 0.51 +++*++++++++++++++++ peak 1341 Upper HB3 TRP 372 - H ARG 374 5.50 18 0.24 0.33 +++++++++ + +++++*++ peak 993 Upper HD1 TRP 372 - QD2 LEU 373 5.31 19 0.21 0.49 +++++++++++*+++++++ peak 227 Upper HE3 TRP 372 - HB3 LEU 373 4.11 20 0.66 0.95 +++++*++++++++++++++ peak 208 Upper HE1 TRP 372 - HG LEU 387 5.50 20 0.75 0.91 ++++++*+++++++++++++ peak 264 Upper HH2 TRP 372 - HB3 LEU 386 5.50 18 0.28 0.50 ++++++ ++++++++ +++* peak 3072 Upper HH2 TRP 372 - HA LEU 387 4.92 6 0.06 0.27 + + * + ++ peak 120 Upper H LEU 373 - QD2 LEU 373 3.75 20 0.25 0.29 ++++++++++++++++*+++ peak 106 Upper HB3 LEU 373 - HG3 MET 383 5.50 12 0.14 0.34 + + +++*+++ + ++ peak 1898 Upper QD1 LEU 373 - H MET 383 5.49 18 0.20 0.46 ++ +++ ++++*++++++++ peak 1073 Upper QD1 LEU 373 - QD2 LEU 387 3.13 19 0.33 0.52 +++++ +++*++++++++++ peak 3110 Upper QD2 LEU 373 - HA LEU 386 5.50 20 0.74 0.92 +++++++++++++++++++* peak 1785 Upper QD2 LEU 373 - HG LEU 386 5.50 7 0.06 0.20 + ++ + +*+ peak 3066 Upper QD2 LEU 373 - QD1 LEU 386 3.54 6 0.07 0.41 + + *++ + peak 3068 Upper H ARG 374 - H GLU 376 5.50 17 0.15 0.24 + +++++++*+ +++++++ peak 305 Upper HB3 ARG 374 - HD2 PRO 375 3.83 6 0.07 0.13 +* + + + + peak 2684 Upper HA PRO 375 - QG2 VAL 377 3.96 7 0.14 0.45 * + ++ + + + peak 2694 Upper HA PRO 375 - QD1 LEU 384 4.69 12 0.11 0.25 + +*++ + + +++++ peak 3007 Upper QB PRO 375 - HB2 LYS 380 3.25 7 0.08 0.35 + + + +*++ peak 2696 Upper H GLU 376 - QG1 VAL 377 4.82 7 0.28 0.85 + + *+ + + + peak 2770 Upper H GLU 376 - QG2 VAL 377 4.03 7 0.09 0.28 + + +* + + + peak 1007 Upper HA GLU 376 - QG2 VAL 377 5.12 7 0.15 0.44 * + ++ + + + peak 1736 Upper QB GLU 376 - QG2 VAL 377 4.28 7 0.20 0.80 + + *+ + + + peak 1731 Upper HG2 GLU 376 - QG1 VAL 377 3.10 7 0.20 0.62 + + *+ + + + peak 2779 Upper HG3 GLU 376 - QG1 VAL 377 4.25 6 0.08 0.37 + + * + + + peak 2753 HG3 GLU 376 - QG2 VAL 377 Upper HB VAL 377 - HB3 ARG 378 5.28 9 0.17 0.44 + + +*+ + ++ + peak 2776 Upper HB VAL 377 - HG2 ARG 378 4.11 7 0.10 0.32 + + *+ + + + peak 2775 Upper HB3 ARG 378 - H MET 383 4.69 8 0.09 0.21 + + + * + ++ + peak 1077 Upper HD2 ARG 378 - H MET 383 5.50 6 0.08 0.20 + * ++++ peak 1067 Upper HD3 ARG 378 - QD1 LEU 386 4.69 7 0.07 0.22 + + + +*++ peak 2801 Upper HB3 LYS 380 - HE3 LYS 380 4.60 8 0.06 0.17 + + + * +++ + peak 2872 Upper HA GLU 381 - HG3 GLU 381 3.43 9 0.10 0.26 + ++ + + *++ + peak 1375 Upper HB3 GLU 381 - H GLN 382 3.50 9 0.12 0.34 + ++ * + +++ + peak 1062 Upper H GLN 382 - HG2 MET 383 5.50 16 0.15 0.41 ++ + +++++*++++ +++ peak 2982 Upper QE MET 383 - QD1 LEU 384 2.57 17 0.18 0.30 ++ +++*+++++ + +++++ peak 1636 Upper HA LEU 384 - QD2 LEU 387 4.58 16 0.18 0.46 + +++ *++ + ++++++++ peak 3124 Upper HA LEU 386 - H GLU 390 4.92 9 0.10 0.25 + ++ + + +* ++ peak 3087 Upper HG LEU 387 - H VAL 388 4.49 12 0.13 0.23 + +++ ++ + + + +*+ peak 1118 Upper QD1 LEU 387 - H LEU 389 4.63 8 0.08 0.20 + ++ + + * + + peak 1132 Upper HA VAL 388 - HB3 PRO 412 4.67 6 0.09 0.36 + + *+ + + peak 3139 Upper HB VAL 388 - H LEU 389 3.24 6 0.26 0.94 + * ++ + + peak 1130 Upper HB2 LEU 389 - H LEU 393 5.50 16 0.19 0.35 +++ ++ ++++++*++++ peak 1175 Upper QD2 LEU 389 - H ALA 416 5.49 8 0.06 0.15 + *++ + + + + peak 979 Upper H GLY 394 - HG2 GLN 401 5.50 19 0.29 0.38 ++*++++++++++ ++++++ peak 1174 Upper H LEU 396 - H GLN 401 5.50 20 0.32 0.42 +++++++++++++*++++++ peak 468 Upper H LEU 396 - HA GLN 401 5.50 9 0.13 0.30 ++ + + ++ + + * peak 3521 Upper HB3 LEU 396 - HE22 GLN 401 5.50 17 0.16 0.27 ++*++++ +++++ +++ ++ peak 1208 Upper QD1 LEU 396 - HG12 ILE 400 4.62 8 0.08 0.15 +++ ++ *+ + peak 3468 Upper QD1 LEU 396 - H ALA 402 5.50 8 0.10 0.24 ++* + + + ++ peak 1212 Upper QD2 LEU 396 - HB2 GLN 401 5.50 18 0.18 0.36 +++++++++++*++++++ peak 4060 Upper QD2 LEU 396 - HE21 GLN 401 5.50 13 0.12 0.22 +++ +++++ +*+ ++ peak 1202 Upper QD2 LEU 396 - H VAL 419 5.50 9 0.11 0.45 +++ ++ + * ++ peak 3351 Upper H ILE 400 - HG12 ILE 400 3.14 9 0.10 0.21 ++++ ++ + * + peak 237 Upper HG12 ILE 400 - QG1 VAL 419 4.39 8 0.08 0.20 + ++ + + +* + peak 3953 Upper QD1 ILE 400 - QD ARG 423 3.82 6 0.06 0.16 + +++ * + peak 2729 Upper H GLN 401 - HE21 GLN 401 5.24 8 0.07 0.13 ++ ++ ++ + * peak 481 Upper HA GLN 401 - HE22 GLN 401 4.97 12 0.10 0.20 +++ ++ ++ *++ ++ peak 477 Upper QQG VAL 404 - HA ARG 408 3.23 8 0.11 0.20 +* ++ ++++ peak 3617 Upper HA PRO 409 - HG3 GLU 414 5.50 10 0.11 0.17 + +++ * + ++ + + peak 3862 Upper H GLY 410 - HG2 GLU 414 5.50 10 0.11 0.21 + ++ +* + + + + + peak 1252 Upper HA ALA 416 - HB VAL 419 4.45 8 0.07 0.14 + + + + +++ * peak 3960 VdW CG PHE 47 - C PHE 47 2.90 7 0.19 0.23 + + + +*+ + VdW CG HIS 51 - C HIS 51 2.90 18 0.21 0.23 ++ ++++++ ++++++++*+ VdW CD1 LEU 62 - HB2 PRO 112 2.60 7 0.12 0.30 + + + *++ + VdW HA LEU 65 - CD1 LEU 65 2.60 6 0.09 0.32 + +* + + + VdW CG GLU 67 - C GLU 67 2.90 7 0.20 0.24 * + + ++ + + VdW CA LEU 68 - CD1 LEU 68 3.00 6 0.07 0.24 ++ + *+ + VdW HA LEU 68 - CD1 LEU 68 2.60 6 0.12 0.43 *+ + ++ + VdW CG TRP 72 - C TRP 72 2.90 19 0.22 0.24 +*++++++ +++++++++++ VdW CG TRP 72 - N LEU 73 3.05 10 0.20 0.29 ++ +++ ++ + *+ VdW CD1 TRP 72 - C TRP 72 3.10 7 0.20 0.40 * ++ ++ + + VdW CZ3 TRP 72 - HG LEU 87 2.60 15 0.25 0.41 + ++++++ ++++++*+ VdW CH2 TRP 72 - HG LEU 87 2.60 16 0.22 0.28 +++++ ++++++ +* ++ + VdW CD1 LEU 73 - HD21 LEU 87 2.60 6 0.09 0.35 + + *+ + + VdW CD2 LEU 73 - HD22 LEU 87 2.60 7 0.12 0.35 ++ + +*+ + VdW CG1 VAL 77 - C VAL 77 2.90 8 0.09 0.24 + +++* ++ + VdW O LYS 80 - N LEU 84 2.75 8 0.13 0.29 *+ + + ++ + + VdW CB MET 83 - CE MET 83 3.00 7 0.19 0.24 + + + *+ ++ VdW O MET 83 - HB2 LEU 86 2.30 11 0.19 0.37 +++ +* + ++ + ++ VdW CA LEU 84 - CD2 LEU 84 3.00 9 0.12 0.26 ++ *++ + + + + VdW O GLU 85 - CB LEU 89 2.90 8 0.11 0.29 +++ + ++ * + VdW N LEU 87 - CD2 LEU 87 3.05 19 0.26 0.29 +++*++++++++++++++ + VdW H LEU 87 - CD2 LEU 87 2.55 19 0.33 0.49 +++++*+ ++++++++++++ VdW H VAL 88 - CG1 VAL 88 2.55 9 0.13 0.42 +*+ + ++++ + VdW CA LEU 89 - CD2 LEU 89 3.00 7 0.15 0.23 +* + + + ++ VdW CG2 ILE 100 - CD1 ILE 100 3.00 20 0.26 0.28 ++++++++++++++++*+++ VdW HA GLN 105 - CD GLN 105 2.50 9 0.16 0.29 + * ++ + ++ ++ VdW H LEU 118 - CG LEU 118 2.55 15 0.21 0.24 + ++ + +++++ +++*+ + VdW HA3 GLY 339 - CD PRO 340 2.60 6 0.09 0.31 + + + + * + VdW CG HIS 351 - C HIS 351 2.90 20 0.22 0.23 +++++++++++++++++++* VdW CA LEU 365 - CD1 LEU 365 3.00 6 0.10 0.23 +*+ + ++ VdW HA LEU 365 - CD1 LEU 365 2.60 10 0.15 0.31 + +++ ++ ++*+ VdW CG GLU 367 - C GLU 367 2.90 10 0.20 0.24 ++ ++ ++ + ++ * VdW CA LEU 368 - CD1 LEU 368 3.00 9 0.11 0.26 + + ++ + + * ++ VdW HA LEU 368 - CD1 LEU 368 2.60 9 0.19 0.45 + + *+ + + + ++ VdW CG TRP 372 - C TRP 372 2.90 17 0.22 0.25 ++ +++++ +++++*++++ VdW CG TRP 372 - N LEU 373 3.05 7 0.18 0.25 ++ + + * + + VdW CD1 TRP 372 - C TRP 372 3.10 11 0.22 0.40 + + ++ ++ * + + ++ VdW CZ3 TRP 372 - HG LEU 387 2.60 13 0.24 0.53 +++++ ++++*+++ VdW CH2 TRP 372 - HG LEU 387 2.60 17 0.22 0.26 +++*+ +++ + ++++++++ VdW CD1 LEU 373 - HD21 LEU 387 2.60 8 0.13 0.34 +++ +++*+ VdW CD1 LEU 373 - HD22 LEU 387 2.60 7 0.09 0.33 + +++ + + * VdW CD2 LEU 373 - HD21 LEU 387 2.60 8 0.12 0.35 +*+ + +++ + VdW CG1 VAL 377 - C VAL 377 2.90 6 0.08 0.23 + + * + + + VdW CB MET 383 - CE MET 383 3.00 8 0.20 0.24 ++ + ++ *++ VdW O MET 383 - HB2 LEU 386 2.30 6 0.14 0.41 + + * +++ VdW CA LEU 384 - CD2 LEU 384 3.00 6 0.08 0.25 +* + + + + VdW N LEU 387 - CD2 LEU 387 3.05 18 0.24 0.31 +++++ +++ ++++*+++++ VdW H LEU 387 - CD2 LEU 387 2.55 20 0.35 0.41 +++++++*++++++++++++ VdW H VAL 388 - CG1 VAL 388 2.55 6 0.08 0.42 + * ++ + + VdW CG2 ILE 400 - CD1 ILE 400 3.00 19 0.27 0.32 ++++++++*++++++++ ++ VdW H LEU 418 - CG LEU 418 2.55 15 0.22 0.25 +++ *++++ ++++++ + Angle PHI GLU 67 -79.00 -59.00 8 3.59 8.23 + + ++ + + * + Angle PSI GLN 71 -47.00 -17.00 7 4.42 6.09 ++ * ++ ++ Angle PHI GLU 76 -78.00 -58.00 16 6.30 10.28 ++ ++*++ +++++++++ Angle PSI SER 79 155.00 175.00 7 4.25 7.20 ++ +* + ++ Angle PSI LYS 80 -48.00 -28.00 7 4.24 12.82 + ++ * ++ + Angle PSI GLU 81 -50.00 -30.00 11 5.28 8.63 + +++ * + ++++ + Angle PHI GLN 82 -76.00 -56.00 10 6.00 24.98 ++ + + + * ++ + + Angle PHI MET 83 -75.00 -55.00 12 5.73 9.41 + + ++ * ++++++ + Angle PHI GLU 85 -75.00 -55.00 11 5.69 11.59 + + ++ *+++++ + Angle PSI GLU 85 -54.00 -34.00 9 3.97 10.13 + + + +*++ ++ Angle PHI LEU 87 -77.00 -57.00 20 17.47 28.23 +++++++*++++++++++++ Angle PHI VAL 88 -78.00 -58.00 19 10.15 13.29 ++++++++++++*+++++ + Angle PSI PRO 97 132.20 154.90 20 16.89 19.14 +++++++++*++++++++++ Angle PHI GLU 99 -76.00 -56.00 17 6.19 10.88 ++ + ++++*+ ++++++++ Angle PHI GLU 376 -78.00 -58.00 12 5.54 9.13 ++ + +++++* ++ + Angle PSI GLU 381 -50.00 -30.00 8 4.79 9.56 +++ ++*+ + Angle PHI MET 383 -75.00 -55.00 15 7.11 9.40 ++ +++ ++++++ + +*+ Angle PHI GLU 385 -75.00 -55.00 13 5.60 13.15 + ++ ++ ++ *+ ++++ Angle PHI LEU 387 -77.00 -57.00 20 15.12 23.91 +++++++++++++*++++++ Angle PHI VAL 388 -78.00 -58.00 20 10.31 17.29 +++++++++++++*++++++ Angle PSI GLN 391 -46.00 -26.00 6 3.79 7.44 + + ++ *+ Angle PSI PRO 397 132.20 154.90 20 17.03 19.63 +++++++++++++++++*++ Angle PHI GLU 399 -76.00 -56.00 20 6.31 10.43 +++++++++++++++++*++ Angle PHI ASP 420 -69.00 -49.00 6 3.84 6.00 * + + ++ + 201 violated distance constraints. 24 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.30 +/- 0.06 A (0.22..0.44 A) Average heavy atom RMSD to mean : 0.79 +/- 0.07 A (0.69..0.93 A)