Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 106.31 215 0.0728 2.36 90 73.7 0.61 29 3.9794 23.05 2 106.62 180 0.0732 2.45 93 70.4 0.55 28 4.4797 25.63 3 106.67 209 0.0732 2.23 85 74.1 0.84 34 4.1912 26.21 4 106.77 214 0.0731 2.21 90 72.5 0.76 25 4.0990 26.79 5 109.01 215 0.0730 2.12 100 79.4 0.79 29 3.8907 19.86 6 109.51 207 0.0726 2.31 105 75.2 0.77 31 4.2357 22.00 7 110.24 191 0.0727 2.67 116 81.0 0.61 32 4.0545 22.55 8 110.64 219 0.0731 2.28 96 81.4 0.69 30 4.1355 26.60 9 111.09 207 0.0740 2.16 125 81.0 0.65 32 3.9065 25.97 10 111.24 218 0.0756 2.52 95 74.5 0.54 25 3.8843 24.91 11 111.39 215 0.0762 2.66 89 72.6 0.54 25 4.0502 29.39 12 111.92 216 0.0718 2.13 108 82.8 0.80 33 4.2647 22.78 13 112.01 216 0.0764 2.54 100 73.4 0.54 28 3.7590 24.00 14 113.12 206 0.0717 2.24 122 87.7 0.89 27 3.7675 20.22 15 113.20 208 0.0734 2.26 116 81.1 0.78 32 4.2412 23.97 16 114.06 225 0.0773 2.62 83 73.0 0.49 28 4.3165 22.40 17 114.12 201 0.0722 2.27 130 84.5 0.78 30 4.2868 23.97 18 114.97 224 0.0772 2.38 98 78.7 0.49 24 3.6869 20.23 19 115.05 209 0.0760 2.43 103 76.1 0.65 26 4.4058 26.46 20 115.06 204 0.0723 2.43 128 85.8 0.68 31 4.5992 33.72 Ave 111.15 210 0.0739 2.36 104 77.9 0.67 29 4.1117 24.53 +/- 2.86 10 0.0018 0.17 14 4.9 0.12 3 0.2434 3.22 Min 106.31 180 0.0717 2.12 83 70.4 0.49 24 3.6869 19.86 Max 115.06 225 0.0773 2.67 130 87.7 0.89 34 4.5992 33.72 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 17 0.22 0.27 ++++++++*+++++ + ++ peak 736 Upper H PHE 47 - QD2 LEU 68 4.97 8 0.16 0.28 ++ ++ *+ + + peak 2533 Upper HB3 PHE 47 - QD2 LEU 68 5.24 8 0.17 0.36 ++ + +* + + + peak 2508 Upper QD PHE 47 - HG LEU 65 3.95 16 0.24 0.63 ++++ + +++ +++++++* peak 305 Upper QD PHE 47 - H ARG 70 4.91 17 0.40 0.82 ++++ + +++++++++++* peak 97 Upper QD PHE 47 - QQD LEU 387 4.12 14 0.27 0.52 ++++++ +* ++++ ++ peak 304 Upper HZ PHE 47 - H CYS 69 4.91 20 0.48 0.66 +++++++++++++*++++++ peak 86 Upper HZ PHE 47 - HG LEU 387 4.00 19 0.35 0.63 ++++++ ++++++++++++* peak 296 Upper H PHE 50 - QQD LEU 68 4.62 8 0.17 0.43 ++ ++ ++ +* peak 2509 Upper QE PHE 50 - QD TYR 52 3.63 20 0.36 0.44 ++++++++*+++++++++++ peak 60 Upper QE PHE 50 - H LEU 62 4.88 14 0.26 0.52 +++++ +++ +*+ +++ peak 78 Upper QD TYR 52 - QB PRO 58 3.68 20 0.40 0.54 ++++*+++++++++++++++ peak 245 Upper QG GLU 53 - QB ALA 61 3.76 6 0.19 0.30 + + + + *+ peak 1607 Upper QG GLU 54 - H GLY 57 5.00 10 0.16 0.27 + + + *+ + ++ + + peak 825 Upper QG GLU 54 - QG2 ILE 400 3.79 20 0.34 0.46 +++++++++*++++++++++ peak 3876 Upper HA THR 56 - HB THR 56 2.40 13 0.21 0.23 + +++++ +*++ ++ + peak 110 Upper QG2 THR 56 - QE2 GLN 64 3.69 6 0.17 0.25 + + + *+ + peak 1772 Upper H GLY 57 - QG GLU 60 4.87 20 0.37 0.47 ++++++++++++++*+++++ peak 824 Upper QG PRO 58 - H GLY 421 4.57 7 0.13 0.38 ++ + * + ++ peak 11317 Upper QB GLN 59 - H LEU 62 4.22 20 0.67 0.77 +++++++*++++++++++++ peak 881 Upper H GLU 60 - QB ALA 63 4.66 9 0.20 0.36 + + + ++ ++ + * peak 863 Upper QG GLU 60 - H GLN 64 5.28 13 0.20 0.28 ++ +++++ +*+++ + peak 2244 Upper H LEU 62 - HG LEU 62 3.31 19 0.66 0.72 +++++++++++*+++++++ peak 884 Upper H LEU 62 - QQG VAL 388 4.96 19 0.34 1.02 + +++++++++++++++++* peak 886 Upper HA LEU 62 - QE PHE 392 4.29 15 0.23 0.35 + +++++++ ++++* ++ peak 10112 Upper QQD LEU 62 - H ALA 415 4.63 6 0.18 0.26 + +* + + + peak 11288 Upper QD2 LEU 62 - HG3 PRO 412 5.35 19 0.39 0.53 ++*++++++++++++++++ peak 13747 Upper QB ALA 63 - H LEU 65 4.20 14 0.24 0.46 + + + ++ ++ +++++ +* peak 1698 Upper QB LEU 65 - H VAL 388 4.66 17 0.32 0.63 ++ ++++++++ + +*++++ peak 11120 Upper QQD LEU 65 - H LEU 68 4.58 17 0.39 0.55 ++++ + +++*++++++++ peak 979 Upper QG ARG 66 - QQG VAL 388 3.59 13 0.23 0.47 + ++* ++ + + +++++ peak 13144 Upper HA GLU 67 - HD2 ARG 70 4.84 6 0.13 0.51 * + + + ++ peak 2593 Upper HA GLU 67 - H GLN 71 4.57 8 0.19 0.43 ++ + *++ ++ peak 2481 Upper H LEU 68 - QD1 LEU 68 3.92 13 0.16 0.25 *+++ ++ ++ ++++ + peak 971 Upper QB CYS 69 - HH2 TRP 72 4.35 8 0.16 0.54 ++ + + + *++ peak 200 Upper H ARG 70 - HE3 TRP 72 4.82 11 0.35 0.66 ++ +++* + ++++ peak 136 Upper HA ARG 70 - QG ARG 74 4.62 12 0.53 1.33 *+++++ ++ + + + + peak 2655 Upper HA ARG 70 - QD PRO 75 3.93 17 0.68 1.68 ++++++++++* ++ +++ + peak 1188 Upper HA ARG 70 - HD2 PRO 375 4.40 20 1.24 1.75 +++++++++++++*++++++ peak 12687 Upper HA ARG 70 - HD3 PRO 375 4.40 13 0.29 0.77 +++ +++ + *+ ++++ peak 12688 Upper HA ARG 70 - QQD LEU 384 3.39 13 0.26 0.59 +++++ *+ + ++ + ++ peak 12996 Upper QB ARG 70 - H ARG 74 4.21 10 0.21 0.44 ++ +++ + + + +* peak 995 Upper QB ARG 70 - QD PRO 375 3.92 19 0.86 1.64 ++++++ ++++++++++*++ peak 11010 Upper QG ARG 70 - H ARG 74 3.70 11 0.41 1.07 + + ++++ ++++* peak 996 Upper QG ARG 70 - QD PRO 75 4.55 13 0.38 1.09 + ++ ++ ++++++ +* peak 2594 Upper HD2 ARG 70 - H ARG 74 5.50 9 0.23 0.59 ++ ++ +++* + peak 2606 Upper QD ARG 70 - H ARG 74 4.79 13 0.29 0.63 ++ +++ + +++* + ++ peak 2605 Upper HD3 ARG 70 - H ARG 74 5.50 12 0.31 0.82 ++ * + +++ +++ ++ peak 2605 Upper H GLN 71 - QQD LEU 384 4.85 20 0.77 1.07 +++++++*++++++++++++ peak 277 Upper QB GLN 71 - H LEU 73 4.81 7 0.12 0.39 ++ ++ + + * peak 751 Upper H TRP 72 - HA ARG 74 5.00 20 1.19 1.51 +++++++++++++++++++* peak 2671 Upper QB TRP 72 - HZ3 TRP 72 4.12 20 0.55 0.60 +++++++++++++++++++* peak 212 Upper HD1 TRP 72 - QQD LEU 73 4.43 10 0.21 0.62 +++++ + * + + + peak 227 Upper HZ2 TRP 72 - QQD LEU 386 4.84 10 0.20 0.49 ++ +* +++ + + + peak 13081 Upper HZ2 TRP 72 - HG LEU 387 4.13 7 0.18 0.52 ++ + + * ++ peak 190 Upper H LEU 73 - QD PRO 375 5.16 15 1.00 1.61 ++*++++++ + ++ + ++ peak 12703 Upper HA LEU 73 - QE MET 383 4.18 15 0.38 1.10 +++* + + +++++ +++ + peak 11641 Upper QB LEU 73 - H MET 383 5.03 20 1.26 1.61 ++++++++*+++++++++++ peak 11076 Upper HG LEU 73 - QE MET 383 4.29 20 0.63 1.65 +++*++++++++++++++++ peak 1912 Upper QQD LEU 73 - H LEU 386 4.17 20 0.43 0.58 +++++++++++*++++++++ peak 11101 Upper QQD LEU 73 - HG LEU 386 4.60 9 0.23 0.70 + * ++ ++ +++ peak 13066 Upper QQD LEU 73 - QQD LEU 386 3.11 8 0.15 0.37 + *++ + + ++ peak 13068 Upper QQD LEU 73 - HG LEU 387 3.39 6 0.12 0.64 ++ + + +* peak 1921 Upper QD2 LEU 73 - H LEU 386 5.43 8 0.16 0.37 + +* + + + + + peak 11101 Upper H ARG 74 - QD ARG 74 3.67 16 0.46 0.82 +++++ +++*++ +++++ peak 994 Upper H ARG 74 - QQG VAL 77 4.93 13 0.32 0.71 ++++++ +* + ++ ++ peak 1739 Upper H ARG 74 - QQD LEU 84 4.40 20 1.50 2.23 ++++++*+++++++++++++ peak 3026 Upper H ARG 74 - H GLU 376 5.05 20 1.75 2.32 +++++++++++++++*++++ peak 292 Upper QB ARG 74 - H GLU 76 4.00 10 0.20 0.51 *++++ ++ + ++ peak 1012 Upper HA PRO 75 - QQD LEU 84 4.13 19 0.50 1.00 +++++++++++++++ +*++ peak 3007 Upper HD2 PRO 75 - HA ARG 370 4.40 20 1.35 1.62 ++++++++*+++++++++++ peak 2687 Upper QD PRO 75 - QB ARG 370 3.92 19 0.73 1.63 ++ ++++++++++++++*++ peak 1010 Upper QD PRO 75 - H LEU 373 5.16 15 1.07 1.63 ++++++++* + ++ + ++ peak 2703 Upper HD3 PRO 75 - HA ARG 370 4.40 13 0.30 0.73 + ++ ++ + + *+ ++++ peak 2688 Upper H GLU 76 - H ARG 374 5.05 20 1.79 2.54 ++++++++++++*+++++++ peak 10292 Upper QG GLU 76 - H ARG 78 4.73 8 0.20 0.71 + + *+ ++ + + peak 1023 Upper HA VAL 77 - QE MET 83 4.61 16 0.47 1.51 ++++ + + ++++ +*++++ peak 1644 Upper H ARG 78 - QG MET 83 4.80 14 0.35 0.71 +*++ +++ + ++ + +++ peak 1022 Upper H SER 79 - H GLN 82 4.18 8 0.14 0.36 ++ + * + ++ + peak 340 Upper HA SER 79 - H GLU 81 4.05 10 0.19 0.37 + ++ +++ +* + + peak 344 Upper HA LYS 80 - QD LYS 80 3.89 8 0.17 0.58 + +++ + + + * peak 284 Upper HA LYS 80 - HB3 MET 83 4.77 7 0.18 0.72 ++ +++ + * peak 2990 Upper HA LYS 80 - QE MET 83 3.15 19 0.56 1.03 + +++*++++++++++++++ peak 1639 Upper QD LYS 80 - QQD LEU 84 4.75 6 0.13 0.59 + *++ + + peak 2853 Upper HA GLN 82 - H GLU 85 3.92 10 0.31 1.02 + ++ + ++ +*+ + peak 385 Upper HA GLN 82 - H LEU 86 4.92 6 0.12 0.40 ++ + + * + peak 381 Upper H MET 83 - QE MET 83 3.48 6 0.14 0.46 + + +* ++ peak 1070 Upper H MET 83 - QB LEU 373 5.03 20 1.15 1.44 ++++++++++++++++++*+ peak 1076 Upper HA MET 83 - QE MET 83 3.74 20 0.43 0.65 +++++++++++++++*++++ peak 1640 Upper QE MET 83 - HA LEU 373 4.18 13 0.37 1.20 ++ +++++ *++ + ++ peak 1641 Upper QE MET 83 - HG LEU 373 4.29 20 0.70 1.66 +++++++++++*++++++++ peak 11912 Upper H LEU 84 - HG LEU 84 3.74 6 0.13 0.55 ++ + * + + peak 3022 Upper QB LEU 84 - H LEU 86 4.07 8 0.20 0.44 + ++*+ + ++ peak 3009 Upper QB LEU 84 - H LEU 87 4.55 18 0.35 0.55 +++++++++++ +++*++ + peak 3011 Upper QB LEU 84 - HA VAL 88 4.65 14 0.32 0.72 +++ ++++++++*++ peak 3138 Upper QQD LEU 84 - QB LEU 89 3.87 20 2.23 2.66 ++++++++++*+++++++++ peak 3169 Upper QQD LEU 84 - HA ARG 370 3.39 9 0.23 0.61 + *++ + + + ++ peak 2996 Upper QQD LEU 84 - H GLN 371 4.85 17 0.65 1.18 +++++++++ + +*+++++ peak 10277 Upper H GLU 85 - HB VAL 88 3.32 20 0.54 0.63 +++++++++++++*++++++ peak 1084 Upper HA GLU 85 - QG2 VAL 88 3.95 12 0.24 0.61 *++++ + ++ + + ++ peak 3151 Upper H LEU 86 - HB VAL 88 3.96 20 0.51 0.70 ++*+++++++++++++++++ peak 1092 Upper H LEU 86 - QQD LEU 373 4.17 18 0.41 0.70 + ++++++++++++++ ++* peak 1101 Upper H LEU 86 - QD2 LEU 373 5.43 6 0.13 0.38 + * + + ++ peak 1101 Upper HA LEU 86 - H LEU 89 4.62 6 0.14 0.29 *+ + +++ peak 3088 Upper HA LEU 86 - HB2 LEU 89 4.73 12 0.26 0.48 +++++*++ + + + + peak 1888 Upper HG LEU 86 - QQD LEU 373 4.60 7 0.25 0.88 ++ + + *++ peak 3066 Upper QQD LEU 86 - HZ2 TRP 372 4.84 14 0.29 0.70 + +++++++++++ * + peak 3081 Upper QQD LEU 86 - QQD LEU 373 3.11 7 0.19 0.57 + + + +*+ + peak 3068 Upper HG LEU 87 - HZ PHE 347 4.00 16 0.30 0.51 + ++++ ++*+++++ +++ peak 10296 Upper HG LEU 87 - HZ2 TRP 372 4.13 6 0.16 0.30 * + + +++ peak 10190 Upper QQD LEU 87 - H GLN 91 4.23 20 0.41 0.58 +++++++*++++++++++++ peak 1154 Upper QQD LEU 87 - QG GLN 91 4.82 6 0.14 0.35 + + + *+ + peak 3215 Upper QQD LEU 87 - QD PHE 347 4.12 9 0.19 0.41 *++ + + + + + + peak 10304 Upper H VAL 88 - QB LEU 365 4.66 18 0.35 0.51 ++ +++++++++++++*+ + peak 1120 Upper QQG VAL 88 - H GLN 91 4.15 16 0.41 0.74 +++++++++*++++ ++ peak 1159 Upper QQG VAL 88 - QD PHE 92 3.89 15 0.26 0.47 + + + ++++++++++*+ peak 150 Upper QQG VAL 88 - H LEU 362 4.96 14 0.29 0.57 ++++ ++*++ ++++ + peak 10886 Upper QQG VAL 88 - QG ARG 366 3.59 13 0.26 0.46 +++*+ + ++++ ++ + peak 3144 Upper H GLU 90 - QD PRO 112 4.99 20 0.50 0.65 +++++++++++++++++*++ peak 411 Upper H PHE 92 - QB PRO 112 4.41 18 0.30 0.43 ++ +++++++++++++++* peak 1166 Upper H PHE 92 - QB LEU 365 4.72 6 0.14 0.23 + + + ++ * peak 1168 Upper QD PHE 92 - QD2 LEU 96 3.89 19 0.27 0.35 +++*++++++++++ +++++ peak 3347 Upper QE PHE 92 - HA LEU 362 4.29 16 0.24 0.33 ++++++ *+ ++++ ++++ peak 112 Upper HA LEU 93 - QB ALA 95 4.52 20 0.39 0.45 +++++++++++++++*++++ peak 3274 Upper QA GLY 94 - QB LEU 96 4.38 9 0.21 0.27 * ++ +++ + + + peak 3340 Upper H LEU 96 - HA GLN 101 5.10 19 0.26 0.33 ++++++++++ +++++*+++ peak 462 Upper QD2 LEU 96 - HB3 GLN 101 5.50 6 0.18 0.24 + + + * + + peak 3515 Upper QB PRO 97 - QD1 ILE 100 4.29 13 0.20 0.35 + + +++* + + + + +++ peak 3396 Upper QD PRO 97 - H ILE 100 3.39 20 0.32 0.34 *+++++++++++++++++++ peak 240 Upper HD3 PRO 97 - H ILE 100 4.21 20 0.65 0.67 ++++++++*+++++++++++ peak 240 Upper HA PRO 98 - H GLN 101 3.71 20 0.44 0.48 ++*+++++++++++++++++ peak 469 Upper HA ILE 100 - H VAL 104 4.08 12 0.20 0.25 + + + + +++++ +*+ peak 737 Upper QG2 ILE 100 - QG GLU 354 3.79 19 0.35 0.57 +++++++ ++*+++++++++ peak 13876 Upper H GLN 101 - HG2 GLN 101 4.28 20 0.22 0.23 ++++++++++*+++++++++ peak 4109 Upper H GLN 101 - QG GLN 101 3.67 20 0.27 0.28 +++++*++++++++++++++ peak 4109 Upper HA VAL 104 - QD2 LEU 118 4.16 20 0.25 0.29 +++++++*++++++++++++ peak 3938 Upper H GLN 105 - QG GLN 105 3.51 12 0.18 0.25 +++*+ +++ +++ + peak 1215 Upper HG3 PRO 112 - QD2 LEU 362 5.35 20 0.42 0.52 ++++++++++++++++++*+ peak 3747 Upper HA GLU 113 - H ALA 115 4.27 20 0.34 0.41 ++++++++++++*+++++++ peak 567 Upper HA GLU 113 - QB ALA 117 4.47 20 0.46 0.50 ++++++*+++++++++++++ peak 1696 Upper HA GLU 114 - H ALA 116 3.79 20 0.37 0.41 +++++++*++++++++++++ peak 3874 Upper QB GLU 114 - H ALA 117 4.27 20 0.41 0.46 +++++++*++++++++++++ peak 1292 Upper H ALA 115 - QD2 LEU 118 4.29 20 0.33 0.37 ++*+++++++++++++++++ peak 3917 Upper QB ALA 115 - H ALA 117 3.90 20 0.56 0.58 ++++++++*+++++++++++ peak 1295 Upper H ALA 116 - HG LEU 118 3.97 20 0.32 0.35 ++*+++++++++++++++++ peak 974 Upper HA ALA 116 - QG1 VAL 119 4.20 7 0.16 0.29 * ++ + + + + peak 3959 Upper H ALA 117 - QB ASP 120 4.80 16 0.25 0.35 + +++++*+ ++++++ ++ peak 1289 Upper QQD LEU 118 - H GLY 121 4.36 20 0.52 0.64 +++*++++++++++++++++ peak 1322 Upper H LEU 122 - HB3 LEU 122 3.37 17 0.20 0.27 ++ ++++ ++++++*++ ++ peak 1327 Upper H GLU 341 - HB2 GLU 341 3.33 16 0.22 0.28 ++++++++ +++++ + * + peak 10736 Upper H ARG 344 - HD1 TRP 372 4.96 7 0.14 0.46 + ++*+ + + peak 10647 Upper HA LEU 345 - QQD LEU 345 2.94 8 0.13 0.33 + +* + + +++ peak 10764 Upper QB LEU 345 - HA ARG 346 4.17 9 0.17 0.45 + ++ + *+ +++ peak 11874 Upper H PHE 347 - QD2 LEU 368 4.97 12 0.18 0.29 +++ ++++ + * +++ peak 12533 Upper HB3 PHE 347 - QD2 LEU 368 5.24 11 0.21 0.41 +++ + ++ * +++ + peak 12508 Upper QD PHE 347 - HG LEU 365 3.95 12 0.19 0.34 + ++ + ++++ *+ + + peak 10305 Upper QD PHE 347 - H ARG 370 4.91 15 0.33 0.99 +++ ++*++++ ++ + ++ peak 10097 Upper HZ PHE 347 - H CYS 369 4.91 20 0.50 0.70 +++++++++*++++++++++ peak 10086 Upper H PHE 350 - QQD LEU 365 4.46 7 0.12 0.33 +* + + + ++ peak 10779 Upper H PHE 350 - QQD LEU 368 4.62 6 0.17 0.43 * +++ + + peak 12509 Upper QD PHE 350 - HG LEU 365 3.67 6 0.10 0.33 + + + + +* peak 10283 Upper QE PHE 350 - QD TYR 352 3.63 20 0.36 0.44 ++++++*+++++++++++++ peak 10060 Upper QE PHE 350 - H LEU 362 4.88 16 0.28 0.46 +++++++*++ +++ + ++ peak 10078 Upper QE PHE 350 - HG LEU 365 4.26 7 0.22 0.68 ++ + + + *+ peak 10270 Upper QD TYR 352 - QB PRO 358 3.68 20 0.41 0.48 +*++++++++++++++++++ peak 10245 Upper QE TYR 352 - QB ALA 361 3.54 6 0.16 0.28 + + + + *+ peak 11664 Upper QG GLU 353 - QB ALA 361 3.76 7 0.20 0.24 + + +* ++ + peak 11607 Upper QG GLU 354 - H GLY 357 5.00 9 0.13 0.28 +++ + + * + ++ peak 10825 Upper HA THR 356 - HB THR 356 2.40 11 0.20 0.23 + + ++ + * ++ +++ peak 10110 Upper H GLY 357 - QG GLU 360 4.87 20 0.36 0.45 *+++++++++++++++++++ peak 10824 Upper QB GLN 359 - H LEU 362 4.22 20 0.68 0.76 +++++++++++++++*++++ peak 10881 Upper H GLU 360 - QB ALA 363 4.66 7 0.19 0.33 + +* + + + + peak 10863 Upper QG GLU 360 - H GLN 364 5.28 16 0.23 0.47 +++++ +*++ +++++ ++ peak 12244 Upper QB ALA 361 - HG LEU 365 4.43 7 0.16 0.48 *+ + + + ++ peak 11599 Upper H LEU 362 - HG LEU 362 3.31 20 0.70 0.71 ++++*+++++++++++++++ peak 10884 Upper QB ALA 363 - H LEU 365 4.20 16 0.23 0.34 + ++++++++ + +++*++ peak 11698 Upper H LEU 365 - HG LEU 365 3.68 7 0.15 0.46 ++ + + + +* peak 10935 Upper QQD LEU 365 - H LEU 368 4.58 14 0.35 0.59 ++++ + ++*+ ++ ++ + peak 10979 Upper HA GLU 367 - H GLN 371 4.57 8 0.17 0.47 * + +++ ++ + peak 12481 Upper H LEU 368 - QD1 LEU 368 3.92 11 0.17 0.24 + +* ++ + +++++ peak 10971 Upper H ARG 370 - HE3 TRP 372 4.82 13 0.34 0.64 + +++ *+++ ++ +++ peak 10136 Upper HA ARG 370 - QG ARG 374 4.62 10 0.42 1.30 ++++++ +* + + peak 12655 Upper HA ARG 370 - QD PRO 375 3.93 15 0.66 1.81 + +++++++++ +*++ + peak 11188 Upper QB ARG 370 - H ARG 374 4.21 8 0.16 0.48 + +++ * ++ + peak 10995 Upper QG ARG 370 - H ARG 374 3.70 12 0.30 1.16 + ++++++ + *+ + + peak 10996 Upper QG ARG 370 - QD PRO 375 4.55 15 0.50 1.33 + ++++*+ +++ ++ + ++ peak 12594 Upper QD ARG 370 - H ARG 374 4.79 12 0.26 0.59 + +++ + *++ ++ ++ peak 12605 Upper HD2 ARG 370 - H ARG 374 5.50 9 0.20 0.64 + +++ + +*+ + peak 12606 Upper HD3 ARG 370 - H ARG 374 5.50 12 0.28 0.95 + ++ *++ + ++ + ++ peak 12605 Upper H TRP 372 - HA ARG 374 5.00 20 1.16 1.56 +++++++++++*++++++++ peak 12671 Upper QB TRP 372 - HZ3 TRP 372 4.12 20 0.54 0.60 +++++++++++*++++++++ peak 10212 Upper HD1 TRP 372 - QQD LEU 373 4.43 8 0.17 0.46 + + + + + ++ * peak 10227 Upper H LEU 373 - QD2 LEU 373 3.94 6 0.17 0.71 + *+ + + + peak 10106 Upper H ARG 374 - QD ARG 374 3.67 14 0.46 1.60 ++++++++ ++ + ++ * peak 10994 Upper H ARG 374 - QQG VAL 377 4.93 14 0.37 1.03 ++++++*+ ++ + + ++ peak 11739 Upper H ARG 374 - QQD LEU 384 4.40 20 1.50 1.88 +++++++*++++++++++++ peak 13026 Upper QB ARG 374 - H GLU 376 4.00 15 0.24 0.48 +++++++++ + *+ + ++ peak 11012 Upper HA PRO 375 - QQD LEU 384 4.13 18 0.44 0.87 ++++++++++++* +++++ peak 13007 Upper QG GLU 376 - H ARG 378 4.73 10 0.21 0.57 + + +*+++ + ++ peak 11023 Upper HA VAL 377 - QE MET 383 4.61 13 0.36 0.79 ++ + ++*++ +++++ peak 11644 Upper H ARG 378 - QG MET 383 4.80 13 0.46 1.11 ++++++ + +* ++ + + peak 11022 Upper H SER 379 - H GLN 382 4.18 12 0.22 0.65 +++ ++++ + ++*+ peak 10340 Upper HA SER 379 - H GLU 381 4.05 8 0.16 0.41 + + + + + ++* peak 10344 Upper HA LYS 380 - HB3 MET 383 4.77 8 0.15 0.29 ++ ++ + + * + peak 12990 Upper HA LYS 380 - QE MET 383 3.15 18 0.51 0.97 ++++*+++++++++++++ peak 11639 Upper QD LYS 380 - QQD LEU 384 4.75 6 0.17 0.68 + *+ + + + peak 12853 Upper HA GLN 382 - H GLU 385 3.92 7 0.23 1.02 ++ + + + + * peak 10385 Upper H MET 383 - QG MET 383 3.45 6 0.12 0.35 + + + +* + peak 11068 Upper HA MET 383 - QE MET 383 3.74 19 0.46 0.64 ++++*++++++++ ++++++ peak 11640 Upper HA LEU 384 - HG LEU 384 3.46 7 0.12 0.25 ++ + *+ + + peak 10317 Upper QB LEU 384 - H LEU 386 4.07 12 0.19 0.37 ++++ + +++ + ++* peak 13009 Upper QB LEU 384 - H LEU 387 4.55 15 0.33 0.61 +++++*++++ +++ ++ peak 13011 Upper QB LEU 384 - HA VAL 388 4.65 16 0.39 0.89 +++++* ++++ ++++++ peak 13138 Upper QQD LEU 384 - QB LEU 389 3.87 20 2.17 2.67 ++++++*+++++++++++++ peak 13169 Upper H GLU 385 - HB VAL 388 3.32 20 0.57 0.71 +++++++++*++++++++++ peak 11084 Upper HA GLU 385 - QG2 VAL 388 3.95 11 0.24 0.65 +*++++ + +++ + peak 13151 Upper H LEU 386 - HB VAL 388 3.96 20 0.58 0.77 +++++++++++++++++*++ peak 11092 Upper HA LEU 386 - HB2 LEU 389 4.73 15 0.28 0.58 + ++ +++++++ ++ ++* peak 11888 Upper QQD LEU 387 - H LEU 389 3.87 6 0.13 0.34 *+++ + + peak 11132 Upper QQD LEU 387 - H GLN 391 4.23 19 0.41 0.61 +++++++++++++*+++++ peak 11154 Upper QQD LEU 387 - QG GLN 391 4.82 12 0.21 0.44 + ++ + ++ +++ +*+ peak 13215 Upper QQG VAL 388 - H GLN 391 4.15 16 0.44 0.79 ++++ +++++*+++ +++ peak 11159 Upper QQG VAL 388 - QD PHE 392 3.89 17 0.28 0.40 ++++++++ ++++ *++++ peak 10150 Upper H GLU 390 - QD PRO 412 4.99 20 0.51 0.64 ++++*+++++++++++++++ peak 10411 Upper H PHE 392 - QB PRO 412 4.41 16 0.29 0.47 ++++ ++++++++ ++*+ peak 11166 Upper QD PHE 392 - QD2 LEU 396 3.89 19 0.25 0.31 ++++ +++++++*+++++++ peak 13347 Upper HA LEU 393 - QB ALA 395 4.52 20 0.37 0.45 ++++*+++++++++++++++ peak 13274 Upper QA GLY 394 - QB LEU 396 4.38 14 0.21 0.27 ++++++ ++*+ ++++ peak 13340 Upper H LEU 396 - HA GLN 401 5.10 18 0.26 0.31 ++ +++*++ ++++++++++ peak 10462 Upper QB PRO 397 - QD1 ILE 400 4.29 15 0.23 0.34 ++++++ *+ +++ ++++ peak 13396 Upper QD PRO 397 - H ILE 400 3.39 20 0.32 0.34 +*++++++++++++++++++ peak 10240 Upper HD3 PRO 397 - H ILE 400 4.21 20 0.65 0.67 ++++++*+++++++++++++ peak 10240 Upper HA PRO 398 - H GLN 401 3.71 20 0.44 0.48 +++++++*++++++++++++ peak 10469 Upper HA ILE 400 - H VAL 404 4.08 12 0.20 0.40 ++ +* + +++ ++++ peak 10737 Upper H GLN 401 - QG GLN 401 3.67 20 0.27 0.28 ++*+++++++++++++++++ peak 14109 Upper H GLN 401 - HG2 GLN 401 4.28 20 0.22 0.25 ++++++++++++++*+++++ peak 14109 Upper HA VAL 404 - QD2 LEU 418 4.16 19 0.27 0.32 ++ ++++++++++++++++* peak 13938 Upper QQG VAL 404 - HA ARG 408 3.91 6 0.17 0.25 + +* + + + peak 13634 Upper H GLN 405 - QG GLN 405 3.51 9 0.15 0.24 + +* + ++ +++ peak 11215 Upper HA GLU 413 - H ALA 415 4.27 20 0.34 0.41 +++++++++++++++++++* peak 10567 Upper HA GLU 413 - QB ALA 417 4.47 20 0.47 0.55 ++++++*+++++++++++++ peak 11696 Upper HA GLU 414 - H ALA 416 3.79 20 0.38 0.40 ++++++++*+++++++++++ peak 13874 Upper QB GLU 414 - H ALA 417 4.27 20 0.41 0.49 ++++++++*+++++++++++ peak 11292 Upper H ALA 415 - QD2 LEU 418 4.29 20 0.32 0.39 ++++++++*+++++++++++ peak 13917 Upper QB ALA 415 - H ALA 417 3.90 20 0.56 0.57 +++++++*++++++++++++ peak 11295 Upper H ALA 416 - HG LEU 418 3.97 20 0.32 0.38 +++++++++++++++++++* peak 10974 Upper HA ALA 416 - HB VAL 419 3.74 7 0.14 0.43 ++ + + + +* peak 13960 Upper H ALA 417 - QB ASP 420 4.80 14 0.23 0.33 ++++ + ++++ * ++++ peak 11289 Upper QQD LEU 418 - H GLY 421 4.36 20 0.50 0.57 +++++++++++++++++++* peak 11322 Upper H LEU 422 - HB3 LEU 422 3.37 15 0.18 0.26 +++ +++ + +++++ + +* peak 11327 VdW HB2 PHE 47 - HB3 LEU 68 2.00 17 0.26 0.32 ++++++++++ +++*++ + VdW HD1 PHE 47 - CB LEU 68 2.60 6 0.12 0.33 ++ + +* + VdW HD1 PHE 47 - HB3 LEU 68 2.00 10 0.15 0.35 +++*+ + + +++ VdW CZ PHE 47 - HB2 LEU 387 2.60 10 0.18 0.34 +++* ++ +++ + VdW HD2 PHE 47 - HB3 LEU 68 2.00 7 0.11 0.31 +++ + +*+ VdW CD1 LEU 62 - HB2 PRO 412 2.60 11 0.19 0.29 *++++ + ++++ + VdW CG GLU 67 - C GLU 67 2.90 10 0.20 0.24 + ++ + ++ +* ++ VdW O CYS 69 - N LEU 73 2.75 10 0.19 0.35 + + ++ ++ + +*+ VdW HD2 ARG 70 - HH11 ARG 70 1.95 7 0.11 0.29 * ++ + ++ + VdW C ARG 70 - H TRP 72 2.45 15 0.26 0.39 ++ ++ * ++ ++++ ++++ VdW CG TRP 72 - C TRP 72 2.90 16 0.22 0.26 +++++++++ * +++++ + VdW CD1 TRP 72 - C TRP 72 3.10 7 0.13 0.35 +* ++ + + + VdW CD1 TRP 72 - O TRP 72 2.90 11 0.21 0.48 +++++* +++ + + VdW CZ3 TRP 72 - HG LEU 387 2.60 15 0.27 0.45 ++++++ ++++++ + +* VdW N ARG 74 - HD2 PRO 75 2.45 7 0.15 0.40 ++ + + + *+ VdW CA ARG 74 - CA ARG 374 3.20 7 0.13 0.28 + + * + ++ + VdW CA ARG 74 - HA ARG 374 2.60 11 0.26 0.61 +++ ++*++ + ++ VdW HA ARG 74 - CA ARG 374 2.60 14 0.27 0.59 + +++++++ + *+ + ++ VdW HA ARG 74 - HA ARG 374 2.00 19 0.51 0.84 ++* ++++++++++++++++ VdW CB ARG 74 - CD PRO 75 3.20 13 0.21 0.52 ++++++++ + + + +* VdW HB2 ARG 74 - HB2 ARG 374 2.00 6 0.12 0.53 *+ ++ + + VdW HB3 ARG 74 - CD PRO 75 2.60 8 0.18 0.60 + +++ + + + * VdW HB3 ARG 74 - HD3 PRO 75 2.00 9 0.19 0.64 + +++ ++ + + * VdW C ARG 74 - H GLU 76 2.45 18 0.31 0.38 ++++++++*+++ ++ ++++ VdW CB ARG 78 - H SER 79 2.55 10 0.20 0.40 + ++++ ++ + + * VdW O LYS 80 - HG LEU 84 2.30 6 0.14 0.59 + +*+ + + VdW O GLU 81 - HB2 GLU 85 2.30 10 0.21 0.36 + + + ++ ++++* VdW CA LEU 84 - CD2 LEU 84 3.00 7 0.10 0.26 *+ + ++ ++ VdW O LEU 84 - N VAL 88 2.75 15 0.26 0.38 ++ +*++++ +++ ++++ VdW O LEU 84 - H VAL 88 1.80 7 0.14 0.28 *++ + + ++ VdW O GLU 85 - CB LEU 89 2.90 10 0.19 0.26 + + ++ ++ ++ *+ VdW N LEU 87 - CD1 LEU 87 3.05 20 0.36 0.43 ++++++++++++++*+++++ VdW H LEU 87 - CD1 LEU 87 2.55 16 0.26 0.41 + ++++++ +++++++* + VdW H LEU 87 - CD2 LEU 87 2.55 15 0.28 0.47 ++++ + ++*++ ++ + ++ VdW H LEU 87 - HD21 LEU 87 1.95 6 0.11 0.41 + ++ *+ + VdW HB2 LEU 87 - CE1 PHE 347 2.60 8 0.12 0.28 +++ + * ++ + VdW HB2 LEU 87 - CZ PHE 347 2.60 8 0.13 0.35 +++ +++ * + VdW HG LEU 87 - CZ3 TRP 372 2.60 14 0.26 0.43 ++++*+ ++ + + ++++ VdW CD2 LEU 87 - H VAL 88 2.55 11 0.17 0.32 + ++++ + ++ ++ * VdW O LEU 87 - N GLN 91 2.75 15 0.24 0.38 * ++ +++++++ ++ + ++ VdW O LEU 87 - H GLN 91 1.80 8 0.18 0.28 * + ++ + + ++ VdW O LEU 87 - CB GLN 91 2.90 7 0.13 0.37 + + + +* ++ VdW O LEU 87 - HB2 GLN 91 2.30 8 0.17 0.34 + *+ + + +++ VdW O PRO 97 - CB GLN 101 2.90 20 0.30 0.32 +++++*++++++++++++++ VdW HB2 PRO 112 - CD1 LEU 362 2.60 12 0.21 0.28 + +++ +++ +++*+ VdW HB2 PHE 347 - HB3 LEU 368 2.00 17 0.27 0.36 +++++++ +++ + +*++++ VdW HD2 PHE 347 - HB3 LEU 368 2.00 10 0.15 0.30 ++ *++ ++ ++ + VdW HA LEU 362 - CD1 LEU 362 2.60 8 0.20 0.25 ++ + + + * ++ VdW CG GLU 367 - C GLU 367 2.90 10 0.20 0.24 + +++ + +++*+ VdW O CYS 369 - N LEU 373 2.75 6 0.16 0.37 + ++ ++ * VdW C ARG 370 - H TRP 372 2.45 15 0.27 0.40 ++++ + ++++++ +*+ + VdW CG TRP 372 - C TRP 372 2.90 17 0.23 0.25 +++++++++ ++++++ +* VdW CD1 TRP 372 - C TRP 372 3.10 6 0.13 0.37 + +++ *+ VdW CD1 TRP 372 - O TRP 372 2.90 15 0.28 0.51 + ++++ +++++* +++ + VdW N ARG 374 - HD2 PRO 375 2.45 7 0.19 0.57 + + + * + ++ VdW CB ARG 374 - CD PRO 375 3.20 10 0.16 0.37 +++ ++*++ + + VdW HB3 ARG 374 - CD PRO 375 2.60 6 0.12 0.51 ++* ++ + VdW CG ARG 374 - CD PRO 375 3.20 6 0.13 0.43 + + + * + + VdW CG ARG 374 - HD3 PRO 375 2.60 8 0.17 0.62 + + + + *+ + + VdW CD ARG 374 - HD3 PRO 375 2.60 8 0.17 0.56 + + * ++ + ++ VdW C ARG 374 - H GLU 376 2.45 18 0.32 0.37 ++++++++++ +*++ ++++ VdW O ARG 374 - CE MET 383 2.90 6 0.10 0.36 + *+ + ++ VdW HA PRO 375 - CE MET 383 2.60 7 0.16 0.54 + ++ * + + + VdW CB ARG 378 - H SER 379 2.55 7 0.14 0.40 + + +*+ + + VdW O LYS 380 - HB2 LEU 384 2.30 7 0.16 0.52 + ++ * + + + VdW O GLU 381 - HB2 GLU 385 2.30 14 0.21 0.29 ++++ +*+++++ + + + VdW CA LEU 384 - CD2 LEU 384 3.00 9 0.11 0.27 *++ +++ + + + VdW O LEU 384 - N VAL 388 2.75 12 0.23 0.36 + *++++ + ++++ + VdW O GLU 385 - CB LEU 389 2.90 14 0.21 0.29 +++++ ++++++ + *+ VdW N LEU 387 - CD1 LEU 387 3.05 19 0.34 0.44 +++++++++++++++++*+ VdW N LEU 387 - CD2 LEU 387 3.05 6 0.14 0.25 ++++ * + VdW H LEU 387 - CD1 LEU 387 2.55 9 0.16 0.39 +*+++ + +++ VdW H LEU 387 - CD2 LEU 387 2.55 16 0.31 0.50 +++++ ++++ *+++ +++ VdW CD2 LEU 387 - H VAL 388 2.55 7 0.11 0.36 ++ * + +++ VdW O LEU 387 - N GLN 391 2.75 15 0.27 0.38 +*++ + +++ +++ ++++ VdW O LEU 387 - H GLN 391 1.80 9 0.18 0.35 ++++ ++* + + VdW O LEU 387 - CB GLN 391 2.90 8 0.18 0.33 ++ ++ * +++ VdW O LEU 387 - HB2 GLN 391 2.30 7 0.16 0.37 +++ + + *+ VdW O PRO 397 - CB GLN 401 2.90 20 0.29 0.32 ++++*+++++++++++++++ Angle PSI LEU 68 -52.00 -32.00 11 4.14 7.66 +++ +++*+ +++ Angle PSI GLN 71 -47.00 -17.00 17 10.67 22.78 ++++++++++ *+++ +++ Angle PHI GLU 76 -78.00 -58.00 8 4.27 11.01 + ++ + + ++* Angle PHI VAL 77 -118.00 -86.00 10 5.01 13.05 + + + +++++ + * Angle PSI VAL 77 -29.00 -5.00 9 5.34 11.92 ++ ++++ + * + Angle PSI SER 79 155.00 175.00 19 14.14 24.14 ++++ +++++++++++++*+ Angle PHI GLU 81 -73.00 -53.00 6 4.72 17.94 +++ + + * Angle PSI GLU 81 -50.00 -30.00 11 7.85 21.35 ++ ++ + ++ *+++ Angle PHI GLN 82 -76.00 -56.00 8 4.81 20.39 + + ++ +* ++ Angle PSI GLN 82 -48.00 -28.00 9 4.96 14.52 +*++ + + ++ + Angle PSI MET 83 -52.00 -32.00 6 4.66 21.11 + + + *++ Angle PHI GLU 85 -75.00 -55.00 14 6.24 11.23 *+++++++ + ++ + ++ Angle PSI GLU 85 -54.00 -34.00 20 10.72 15.71 ++++++*+++++++++++++ Angle PSI LEU 86 -51.00 -31.00 12 5.31 7.47 + ++++ + + ++ *+ + Angle PHI LEU 87 -77.00 -57.00 20 20.52 26.21 ++*+++++++++++++++++ Angle PSI PRO 97 132.20 154.90 20 16.47 17.58 ++++++++++++++++*+++ Angle PSI PRO 98 -46.00 -28.00 20 7.42 9.09 ++++++++++++*+++++++ Angle PHI GLU 99 -76.00 -56.00 20 11.32 12.74 ++++++++++++++++++*+ Angle PHI ILE 100 -73.00 -53.00 15 5.28 6.97 +* + ++++ +++++++ + Angle PSI LEU 368 -52.00 -32.00 8 4.16 8.88 + *++ ++ + + Angle PSI GLN 371 -47.00 -17.00 19 12.07 18.50 *+++++++++ +++++++++ Angle PHI GLU 376 -78.00 -58.00 10 4.16 9.63 +++ ++ + + + +* Angle PHI VAL 377 -118.00 -86.00 9 5.01 10.57 ++*+ +++ ++ Angle PSI VAL 377 -29.00 -5.00 11 6.31 11.83 * ++ + + ++ + +++ Angle PSI SER 379 155.00 175.00 18 13.18 29.39 +++++ ++++*+++++ +++ Angle PHI GLU 381 -73.00 -53.00 11 9.74 33.72 ++ + ++ + ++ + +* Angle PSI GLU 381 -50.00 -30.00 10 7.32 17.11 +*+ +++++ ++ Angle PSI GLN 382 -48.00 -28.00 11 6.18 17.55 +*+ ++ ++ + ++ + Angle PHI GLU 385 -75.00 -55.00 17 6.82 10.37 +*++ + +++++++ +++++ Angle PSI GLU 385 -54.00 -34.00 19 9.73 14.96 ++++++*++++++++++ ++ Angle PSI LEU 386 -51.00 -31.00 10 4.03 7.25 + +++*+ ++ + + Angle PHI LEU 387 -77.00 -57.00 20 21.55 26.79 +++*++++++++++++++++ Angle PHI VAL 388 -78.00 -58.00 9 4.49 11.86 +*++ + +++ + Angle PSI PRO 397 132.20 154.90 20 16.50 18.04 +++++++++*++++++++++ Angle PSI PRO 398 -46.00 -28.00 20 7.42 8.92 ++++++*+++++++++++++ Angle PHI GLU 399 -76.00 -56.00 20 11.47 13.08 *+++++++++++++++++++ Angle PHI ILE 400 -73.00 -53.00 13 5.47 6.69 + ++ + +*++ +++ ++ 250 violated distance constraints. 37 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 3.79 +/- 2.17 A (2.15..7.86 A; 20 structures) Average heavy atom RMSD to mean : 4.26 +/- 2.39 A (2.50..8.78 A; 20 structures)