REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 25-AUG-03 1Q9U COMPND UNCHARACTERIZED PROTEIN APC35924; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 1422; SOURCE 4 GENE: APC35924; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562 AUTHOR Y.KIM,H.LI,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET CSD A 57 16 HET CME A 78 10 HET CSD B 57 16 HET CME B 78 10 HET ZN A 401 1 HET ZN B 402 1 HET ZN A 403 1 HET ZN B 404 1 HET ZN B 405 1 HET ZN B 406 1 HET ZN A 407 1 HET ZN B 408 1 HET ZN B 409 1 HET ZN B 410 1 HET ZN A 411 1 HET ZN A 412 1 HET ZN A 413 1 HET ZN B 414 1 HET ZN B 415 1 HET ZN B 416 1 HET ZN A 417 1 SITE 1 AC1 4 GLU A 26 GLU A 68 ASP A 105 HOH A 427 SITE 1 AC2 4 GLU B 14 GLU B 17 GLU B 26 HOH B 419 SITE 1 AC3 6 ASP A 114 ZN A 411 MET B 1 HIS B 3 SITE 1 AC4 3 GLU B 21 GLU B 61 ARG B 118 SITE 1 AC5 4 GLU B 68 ASP B 105 HOH B 422 HOH B 553 SITE 1 AC6 4 GLU A 14 GLU A 17 HOH B 489 HOH B 563 SITE 1 AC7 8 GLU A 20 ASP A 46 ZN A 413 HOH A 468 SITE 1 AC8 4 GLU A 38 GLU A 42 GLU B 38 GLU B 42 SITE 1 AC9 5 GLU A 85 HOH A 458 HOH A 490 GLU B 38 SITE 1 BC1 4 GLU A 21 GLN A 25 TYR B 4 ASP B 124 SITE 1 BC2 4 ASP A 114 ZN A 403 HOH A 440 HOH A 541 SITE 1 BC3 4 MET A 1 HIS A 3 HOH A 484 HOH B 535 SITE 1 BC4 5 GLU A 20 ASP A 46 ZN A 407 HOH A 431 SITE 1 BC5 5 GLU B 68 HOH B 458 HOH B 529 HOH B 537 SITE 1 BC6 5 HOH A 531 GLU B 17 GLU B 20 HOH B 492 SITE 1 BC7 4 CSD B 57 ASN B 58 HOH B 555 HOH B 571 SITE 1 BC8 4 CSD A 57 ASN A 58 HOH A 536 HOH A 537 >ALA.A 0 18.68 43.78 25.17 18.32 45.23 25.51 18.50 44.50 25.34 2 0 9.75 -999 ? ZN ZN A 412 >MET.A 1 18.25 41.83 21.93 19.90 38.60 20.00 19.08 40.22 20.97 2 0 -4.12 -999 ? ZN ZN A 412s >PHE.A 2 14.98 43.82 17.92 15.27 43.23 15.18 15.12 43.53 16.55 3 0 6.06 -999 ? ZN ZN A 412 >HIS^A 3 16.40 39.63 16.78 18.45 39.30 16.48 17.42 39.47 16.63 3 0 -3.76 -999 ? ZN ZN A 412s >TYR^A 4 14.18 33.70 20.13 15.09 31.10 20.66 14.64 32.40 20.40 3 0 11.28 -999 ? ZN ZN A 412 >THR^A 5 16.29 34.03 15.98 16.87 35.32 14.33 16.58 34.68 15.15 2 0 7.53 -999 ? ZN ZN A 412 >VAL^A 6 17.27 30.41 15.35 15.50 29.40 16.16 16.38 29.91 15.76 3 0 12.20 -999 ? ZN ZN A 412 >ASP^A 7 20.84 28.65 12.56 21.84 30.48 12.79 21.34 29.57 12.67 2 0 11.59 -999 ? ZN ZN A 412 >VAL.A 8 17.76 25.73 10.97 15.79 26.49 10.45 16.78 26.11 10.71 3 0 16.17 -999 ? ZN ZN A 407 >SER.A 9 19.40 23.13 8.73 18.74 20.94 9.50 19.07 22.03 9.11 2 0 18.07 -999 ? ZN ZN A 407 >THR.A 10 16.54 22.99 6.23 14.79 22.55 7.40 15.66 22.77 6.81 2 0 13.41 -999 ? ZN ZN A 407 >GLY~A 11 16.02 25.06 3.09 15.45 24.97 3.71 15.73 25.02 3.40 1 0 13.77 -999 ? ZN ZN A 407 >MET~A 12 13.58 27.97 2.78 14.38 31.24 3.43 13.98 29.61 3.11 2 0 13.42 -999 ? ZN ZN A 407 >ASN~A 13 10.25 25.49 0.22 10.22 27.04 -1.25 10.23 26.26 -0.52 2 0 9.45 -999 ? ZN ZN A 407 >GLU~A 14 11.91 20.91 4.86 10.09 19.87 4.53 11.00 20.39 4.69 2 0 -9.68 -999 ? ZN ZN A 407s >THR~A 15 11.48 25.43 6.82 13.14 26.66 7.46 12.31 26.05 7.14 2 0 11.60 -999 ? ZN ZN A 407 >ILE~A 16 7.81 28.04 4.91 7.50 29.17 4.17 7.66 28.61 4.54 3 0 6.30 -999 ? ZN ZN A 407 >GLU~A 17 5.81 21.57 5.20 6.41 19.93 3.99 6.11 20.75 4.59 2 0 -6.94 -999 ? ZN ZN A 407s >ARG~A 18 11.35 20.84 9.16 13.25 19.94 11.40 12.30 20.39 10.28 2 0 14.56 -999 ? ZN ZN A 407 >LEU~A 19 7.74 27.46 10.59 7.69 29.23 11.85 7.71 28.35 11.22 3 0 9.73 -999 ? ZN ZN A 413 >GLU~A 20 3.27 26.98 7.64 2.33 26.75 5.76 2.80 26.87 6.70 2 0 2.30 -999 ? ZN ZN A 413s >GLU~A 21 3.14 20.49 10.09 1.25 19.92 10.86 2.20 20.21 10.47 2 0 -9.20 -999 ? ZN ZN A 407s >SER~A 22 5.09 23.57 14.75 6.97 24.35 16.10 6.03 23.96 15.42 2 0 8.98 -999 ? ZN ZN A 401 >LEU~A 23 2.70 27.77 14.08 3.93 29.53 13.91 3.32 28.65 14.00 3 0 8.37 -999 ? CB CME A 78 >LYS~A 24 -0.34 24.59 14.56 -0.98 23.51 8.32 -0.66 24.05 11.44 2 0 5.14 -999 ? ZN ZN A 413 >GLN~A 25 2.00 20.27 16.48 0.51 18.77 16.75 1.25 19.52 16.62 2 0 -8.98 -999 ? ZN ZN A 401s >GLU~A 26 3.16 25.42 20.37 2.81 24.72 22.33 2.99 25.07 21.35 2 0 -2.23 -999 ? ZN ZN A 401s >GLY.A 27 -2.63 26.63 18.40 -1.97 26.89 18.09 -2.30 26.76 18.25 1 0 8.62 -999 ? ZN ZN A 401 >PHE.A 28 0.47 30.44 17.58 0.87 31.59 20.10 0.67 31.02 18.84 3 0 5.15 -999 ? ZN ZN A 417 >GLY^A 29 -2.63 29.45 12.56 -2.20 30.12 12.85 -2.42 29.79 12.71 1 0 8.26 -999 ? ZN ZN A 413 >VAL^A 30 -1.02 31.32 9.65 0.75 30.89 8.46 -0.14 31.10 9.05 3 0 5.47 -999 ? ZN ZN A 413 >LEU^A 31 -3.69 35.34 9.49 -5.06 35.21 11.15 -4.37 35.27 10.32 3 0 7.79 -999 ? O CME A 78 >TRP^A 32 -1.63 37.42 3.11 0.94 40.34 3.70 -0.34 38.88 3.40 3 0 10.31 -999 ? O CME B 78 >GLN^A 33 2.30 32.76 3.54 3.28 30.87 3.87 2.79 31.82 3.70 2 0 4.84 -999 ? ZN ZN A 413 >PHE^A 34 4.26 39.31 1.53 5.79 41.58 2.11 5.03 40.44 1.82 3 0 8.97 -999 ? N CME B 78 >SER^A 35 7.57 36.67 -0.03 9.24 35.99 -1.62 8.40 36.33 -0.83 2 0 13.65 -999 ? ZN ZN A 407 >VAL~A 36 9.18 40.07 0.41 9.83 41.17 2.16 9.51 40.62 1.28 3 0 10.09 -999 ? ZN ZN B 416 >THR~A 37 11.84 38.95 -2.08 13.47 37.57 -1.77 12.65 38.26 -1.92 2 0 15.00 -999 ? ZN ZN B 416 >GLU~A 38 8.69 35.64 -5.45 10.34 34.67 -4.57 9.51 35.16 -5.01 2 0 -14.71 -999 ? ZN ZN A 407s >LYS~A 39 7.41 41.23 -4.25 4.51 45.57 -2.91 5.96 43.40 -3.58 2 0 8.05 -999 ? ZN ZN B 416 >LEU~A 40 11.57 43.63 -3.54 11.25 44.90 -1.81 11.41 44.27 -2.68 3 0 9.35 -999 ? ZN ZN B 416 >GLN~A 41 13.76 40.06 -6.60 14.84 38.24 -6.86 14.30 39.15 -6.73 2 0 17.40 -999 ? ZN ZN B 416 >GLU~A 42 6.35 40.33 -9.39 5.37 38.82 -8.27 5.86 39.57 -8.83 2 0 -16.22 -999 ? ZN ZN B 416s >LYS~A 43 8.69 45.46 -8.94 4.36 47.77 -6.57 6.53 46.61 -7.76 2 0 10.35 -999 ? ZN ZN B 416 >GLY.A 44 12.17 45.40 -10.44 12.06 45.53 -9.66 12.12 45.47 -10.05 1 0 15.23 -999 ? ZN ZN B 416 >LEU.A 45 13.21 46.81 -5.97 11.90 48.53 -5.95 12.55 47.67 -5.96 3 0 10.86 -999 ? ZN ZN B 416 >ASP.A 46 18.58 45.93 -6.36 20.32 44.85 -5.85 19.45 45.39 -6.11 2 0 10.79 -999 ? ZN ZN B 414s >PHE.A 47 15.58 42.38 -1.05 15.62 41.18 1.50 15.60 41.78 0.23 3 0 12.32 -999 ? ZN ZN B 416 >SER.A 48 18.04 39.06 -3.54 20.41 39.45 -3.88 19.22 39.26 -3.71 2 0 13.89 -999 ? ZN ZN B 414 >THR.A 49 17.88 37.67 -0.02 18.74 38.25 1.86 18.31 37.96 0.92 2 0 14.32 -999 ? ZN ZN B 414 >PRO.A 50 16.77 33.56 -0.67 15.80 35.35 0.21 16.29 34.45 -0.23 3 0 17.08 -999 ? ZN ZN A 407 >MET^A 51 12.67 36.23 2.92 12.92 39.86 4.94 12.80 38.05 3.93 2 0 11.67 -999 ? CZ CME B 78 >VAL^A 52 9.11 35.31 3.80 8.17 33.55 2.92 8.64 34.43 3.36 3 0 10.99 -999 ? ZN ZN A 407 >ILE^A 53 6.80 38.56 6.39 7.05 39.87 6.85 6.92 39.21 6.62 3 0 8.48 -999 ? O CME A 78 >LEU^A 54 4.47 33.72 8.65 5.78 32.22 7.85 5.13 32.97 8.25 3 0 7.18 -999 ? O CME A 78 >GLU^A 55 1.02 38.72 8.75 1.94 40.14 9.97 1.48 39.43 9.36 2 0 4.72 -999 ? O CME A 78 >VAL^A 56 0.18 34.16 12.78 2.12 33.24 13.16 1.15 33.70 12.97 3 0 3.68 -999 ? O CME A 78 >CYH?A 57 -2.61 34.15 15.36 -5.08 35.38 15.95 -3.84 34.76 15.66 2 0 -4.18 -999 ? ZN ZN A 417s >ASN^A 58 -2.93 31.64 19.44 -3.79 30.19 20.75 -3.36 30.92 20.10 2 0 -5.92 -999 ? ZN ZN A 417s >PRO^A 59 -7.89 31.88 16.90 -6.81 33.03 18.45 -7.35 32.45 17.68 3 0 6.26 -999 ? ZN ZN A 417 >GLN^A 60 -8.75 30.52 22.78 -8.64 29.69 20.82 -8.70 30.10 21.80 2 0 9.07 -999 ? ZN ZN A 417 >GLU^A 61 -2.55 32.81 23.19 -2.81 32.86 25.29 -2.68 32.84 24.24 2 0 5.08 -999 ? ZN ZN A 411 >ALA^A 62 -5.39 37.49 20.79 -5.83 37.38 19.32 -5.61 37.44 20.05 2 0 4.37 -999 ? ZN ZN A 417 >ALA^A 63 -8.67 37.96 22.63 -9.77 36.92 22.77 -9.22 37.44 22.70 2 0 8.92 -999 ? ZN ZN A 417 >ARG^A 64 -4.44 35.64 28.15 -6.22 33.15 28.10 -5.33 34.39 28.13 2 0 6.56 -999 ? ZN ZN A 411 >VAL^A 65 -4.30 40.68 25.17 -2.65 39.98 23.90 -3.48 40.33 24.53 3 0 7.45 -999 ? CZ CME A 78 >LEU^A 66 -7.66 42.42 22.10 -7.13 42.78 20.05 -7.40 42.60 21.08 3 0 9.28 -999 ? ZN ZN A 417 >ASN^A 67 -10.00 41.46 26.76 -11.68 41.07 25.52 -10.84 41.27 26.14 2 0 13.12 -999 ? ZN ZN A 417 >GLU^A 68 -4.28 43.09 30.07 -3.58 45.07 30.40 -3.93 44.08 30.23 2 0 -12.84 -999 ? CZ CME A 78s >ASN^A 69 -3.81 46.98 26.79 -3.28 49.02 26.51 -3.54 48.00 26.65 2 0 12.11 -999 ? CZ CME A 78 >LEU^A 70 -7.93 48.62 22.94 -9.58 48.50 21.57 -8.76 48.56 22.25 3 0 13.92 -999 ? CZ CME A 78 >LEU^A 71 -2.83 50.35 22.63 -3.40 52.43 22.65 -3.11 51.39 22.64 3 0 12.45 -999 ? CZ CME A 78 >VAL^A 72 -1.93 45.88 21.71 -2.19 43.83 22.38 -2.06 44.85 22.05 3 0 6.54 -999 ? CZ CME A 78 >GLY^A 73 -3.71 45.56 18.38 -3.02 46.00 18.59 -3.37 45.78 18.48 1 0 8.06 -999 ? CZ CME A 78 >TYR^A 74 -1.35 50.23 17.71 -3.08 52.44 17.82 -2.21 51.34 17.76 3 0 10.99 -999 ? C CME B 78 >PHE^A 75 2.68 45.84 19.28 3.87 48.20 20.17 3.28 47.02 19.73 3 0 6.01 -999 ? OH CME A 78 >LEU^A 76 -2.39 41.81 16.69 -2.84 40.93 18.60 -2.61 41.37 17.65 3 0 5.13 -999 ? CE CME A 78 >PRO^A 77 -2.07 39.48 12.28 -1.09 40.19 14.16 -1.58 39.83 13.22 3 0 3.63 -999 ? N CME A 78 >LYS^A 79 4.99 38.15 13.19 4.74 41.90 10.27 4.86 40.02 11.73 2 0 6.17 -999 ? C CME A 78 >LEU^A 80 7.14 34.08 12.29 6.64 33.06 14.11 6.89 33.57 13.20 3 0 5.63 -999 ? O CME A 78 >VAL^A 81 10.21 35.81 9.45 10.96 37.82 8.98 10.59 36.81 9.21 3 0 9.18 -999 ? O CME A 78 >VAL^A 82 11.92 32.96 7.56 11.14 30.94 7.34 11.53 31.95 7.45 3 0 11.93 -999 ? ZN ZN A 407 >TYR^A 83 15.84 35.86 7.16 17.06 36.51 9.61 16.45 36.18 8.38 3 0 10.83 -999 ? ZN ZN A 412 >GLN^A 84 19.68 31.45 2.77 19.92 30.73 0.79 19.80 31.09 1.78 2 0 18.63 -999 ? ZN ZN A 407 >GLU^A 85 21.99 36.65 6.59 22.32 37.41 8.53 22.16 37.03 7.56 2 0 -9.38 -999 ? ZN ZN A 412s >ASN^A 86 25.99 33.41 5.23 26.51 35.43 5.71 26.25 34.42 5.47 2 0 13.91 -999 ? ZN ZN A 412 >GLY^A 87 23.39 30.16 2.62 23.22 30.45 3.33 23.30 30.31 2.97 1 0 18.31 -999 ? ZN ZN A 412 >THR^A 88 21.82 29.35 6.01 22.90 28.91 7.83 22.36 29.13 6.92 2 0 15.49 -999 ? ZN ZN A 412 >THR^A 89 18.09 29.51 6.69 16.44 28.56 5.67 17.26 29.04 6.18 2 0 14.65 -999 ? ZN ZN A 407 >LYS^A 90 16.92 31.27 9.84 22.25 34.69 10.20 19.58 32.98 10.02 2 0 9.53 -999 ? ZN ZN A 412 >ILE^A 91 12.73 30.71 12.03 11.63 29.77 11.84 12.18 30.24 11.94 3 0 11.96 -999 ? O CME A 78 >GLY^A 92 13.16 35.01 13.60 12.46 34.86 13.22 12.81 34.94 13.41 1 0 10.36 -999 ? ZN ZN A 412 >MET^A 93 10.63 37.06 15.44 8.90 34.94 18.60 9.76 36.00 17.02 2 0 6.86 -999 ? SD CME A 78 >PRO^A 94 8.69 40.94 15.80 10.46 39.89 16.69 9.58 40.41 16.24 3 0 6.84 -999 ? OH CME A 78 >LYS^A 95 10.12 39.74 20.86 15.47 38.64 24.08 12.79 39.19 22.47 2 0 9.24 -999 ? ZN ZN A 412 >PRO^A 96 6.05 38.06 21.25 7.13 39.95 21.79 6.59 39.01 21.52 3 0 3.96 -999 ? OH CME A 78 >THR^A 97 7.83 41.47 25.40 8.98 39.87 26.27 8.41 40.67 25.83 2 0 8.51 -999 ? OH CME A 78 >MET^A 98 10.05 44.06 23.71 13.18 44.20 24.55 11.61 44.13 24.13 2 0 11.10 -999 ? OH CME A 78 >LEU^A 99 6.37 44.48 20.55 6.90 44.03 18.51 6.64 44.26 19.53 3 0 4.37 -999 ? OH CME A 78 >VAL^A 100 4.64 45.69 24.37 3.74 43.76 24.84 4.19 44.73 24.60 3 0 6.17 -999 ? OH CME A 78 >GLY^A 101 7.40 46.85 26.69 6.97 47.27 26.11 7.19 47.06 26.40 1 0 9.82 -999 ? OH CME A 78 >MET^A 102 7.13 50.28 25.08 8.77 50.58 21.28 7.95 50.43 23.18 2 0 10.29 -999 ? OH CME B 78 >MET^A 103 3.55 50.45 26.38 1.25 47.85 24.06 2.40 49.15 25.22 2 0 8.44 -999 ? CZ CME A 78 >ASN^A 104 4.65 52.18 30.30 6.29 53.11 29.34 5.47 52.64 29.82 2 0 15.68 -999 ? OH CME A 78 >ASP^A 105 0.88 47.97 29.88 -0.95 47.31 30.65 -0.03 47.64 30.26 2 0 -13.08 -999 ? CZ CME A 78s >PRO^A 106 3.70 47.17 34.79 3.01 46.03 33.01 3.35 46.60 33.90 3 0 14.33 -999 ? ZN ZN A 403 >ALA^A 107 0.05 43.32 33.12 -1.35 43.79 33.51 -0.65 43.55 33.32 2 0 11.43 -999 ? ZN ZN A 403 >LEU^A 108 0.01 44.53 28.42 -0.73 44.46 26.39 -0.36 44.49 27.40 3 0 8.86 -999 ? CZ CME A 78 >LYS^A 109 3.81 42.43 29.30 9.82 44.38 29.99 6.82 43.41 29.65 2 0 12.44 -999 ? OH CME A 78 >GLU^A 110 3.06 39.96 33.96 1.91 39.83 35.73 2.48 39.89 34.84 2 0 8.53 -999 ? ZN ZN A 403 >ILE^A 111 -0.63 38.61 28.43 -2.04 38.64 28.42 -1.34 38.62 28.43 3 0 6.67 -999 ? ZN ZN A 403 >ALA^A 112 3.19 38.88 26.10 3.74 40.28 25.82 3.47 39.58 25.96 2 0 6.01 -999 ? CZ CME A 78 >ALA^A 113 5.87 36.88 27.94 6.32 37.12 29.38 6.09 37.00 28.66 2 0 7.29 -999 ? ZN ZN A 403 >ASP^A 114 2.17 33.84 28.57 1.29 31.92 28.55 1.73 32.88 28.56 2 0 2.27 -999 ? ZN ZN A 411s >ILE^A 115 2.27 35.37 23.53 1.24 35.96 22.81 1.76 35.66 23.17 3 0 4.71 -999 ? SD CME A 78 >GLU^A 116 9.01 35.95 23.71 10.05 37.66 24.42 9.53 36.80 24.07 2 0 8.59 -999 ? OH CME A 78 >LYS^A 117 7.74 31.57 25.28 7.98 31.95 31.58 7.86 31.76 28.43 2 0 7.38 -999 ? ZN ZN A 403 >ARG^A 118 1.69 29.57 24.59 -0.55 28.08 23.15 0.57 28.83 23.87 2 0 5.98 -999 ? ZN ZN A 401 >LEU^A 119 6.21 32.60 19.47 4.51 33.45 18.46 5.36 33.02 18.96 3 0 5.30 -999 ? CB CME A 78 >ALA^A 120 10.02 30.62 20.73 10.78 31.22 21.91 10.40 30.92 21.32 2 0 10.82 -999 ? SD CME A 78 >ALA^A 121 9.25 26.95 21.45 8.15 26.43 22.36 8.70 26.69 21.91 2 0 6.26 -999 ? ZN ZN A 401 >CYH^A 122 7.74 26.69 17.97 5.04 27.27 18.20 6.39 26.98 18.09 2 0 7.36 -999 ? ZN ZN A 401 >LEU^A 123 11.50 29.52 16.75 10.58 31.32 15.98 11.04 30.42 16.37 3 0 10.72 -999 ? CB CME A 78 >ASP^A 124 13.23 25.75 20.12 14.08 27.44 21.05 13.65 26.60 20.58 2 0 12.22 -999 ? ZN ZN A 401 >ARG^A 125 8.16 22.48 19.58 6.33 22.71 22.03 7.25 22.59 20.80 2 0 3.98 -999 ? ZN ZN A 401 >CYH^A 126 12.28 23.59 13.76 10.07 25.15 12.95 11.17 24.37 13.35 2 0 12.18 -999 ? ZN ZN A 407 >ARG^A 127 17.23 25.61 17.36 17.18 25.39 20.42 17.20 25.50 18.89 2 0 14.81 -999 ? ZN ZN A 401 >ALA^B 0 8.13 58.81 23.89 8.53 59.62 22.66 8.33 59.21 23.28 2 0 14.95 -999 ? ZN ZN B 410 >MET^B 1 4.60 57.74 22.90 0.95 59.27 21.58 2.78 58.50 22.24 2 0 -11.36 -999 ? ZN ZN B 410s >PHE^B 2 3.73 52.39 21.44 1.22 51.12 21.32 2.47 51.76 21.38 3 0 10.94 -999 ? OH CME A 78 >HIS^B 3 0.03 54.87 20.13 -1.19 55.82 21.55 -0.58 55.34 20.84 3 0 -13.39 -999 ? ZN ZN B 410s >TYR^B 4 0.70 59.69 14.77 -0.41 62.08 13.80 0.14 60.89 14.28 3 0 -5.16 -999 ? ZN ZN B 410s >THR^B 5 -3.25 57.94 16.53 -4.22 56.44 17.72 -3.74 57.19 17.13 2 0 11.34 -999 ? ZN ZN B 410 >VAL^B 6 -5.82 60.31 15.01 -4.94 60.56 13.01 -5.38 60.44 14.01 3 0 7.41 -999 ? ZN ZN B 410 >ASP^B 7 -10.23 61.64 16.51 -9.83 61.07 18.50 -10.03 61.35 17.51 2 0 12.22 -999 ? ZN ZN B 410 >VAL^B 8 -11.55 60.72 12.21 -10.75 58.92 11.25 -11.15 59.82 11.73 3 0 12.25 -999 ? ZN ZN B 410 >SER^B 9 -15.16 61.80 11.58 -15.38 63.02 9.51 -15.27 62.41 10.54 2 0 12.21 -999 ? ZN ZN B 402 >THR^B 10 -15.99 58.87 9.30 -14.72 59.15 7.57 -15.36 59.01 8.44 2 0 8.71 -999 ? ZN ZN B 402 >GLY^B 11 -17.14 55.39 10.24 -16.52 55.57 9.68 -16.83 55.48 9.96 1 0 6.68 -999 ? ZN ZN B 405 >MET^B 12 -15.04 52.22 9.85 -13.52 50.72 12.52 -14.28 51.47 11.18 2 0 8.10 -999 ? ZN ZN B 405 >ASN^B 13 -17.26 51.11 5.66 -18.04 49.32 6.56 -17.65 50.21 6.11 2 0 4.12 -999 ? ZN ZN B 405 >GLU^B 14 -17.74 55.96 4.34 -17.50 56.17 2.25 -17.62 56.06 3.29 2 0 -2.22 -999 ? ZN ZN B 402s >THR^B 15 -12.35 55.49 6.96 -11.88 55.88 9.04 -12.12 55.68 8.00 2 0 10.46 -999 ? ZN ZN B 402 >ILE^B 16 -11.15 50.99 5.47 -10.96 49.61 5.87 -11.06 50.30 5.67 3 0 5.21 -999 ? ZN ZN B 415 >GLU^B 17 -13.62 53.97 0.20 -15.63 54.58 -0.10 -14.62 54.27 0.05 2 0 1.96 -999 ? ZN ZN B 402s >ARG^B 18 -12.98 59.37 4.16 -11.71 61.39 6.08 -12.35 60.38 5.12 2 0 10.14 -999 ? ZN ZN B 402 >LEU^B 19 -7.03 54.74 5.29 -5.30 54.54 6.58 -6.17 54.64 5.93 3 0 9.52 -999 ? ZN ZN B 415 >GLU^B 20 -7.78 51.25 1.36 -9.14 49.85 0.53 -8.46 50.55 0.95 2 0 -2.80 -999 ? ZN ZN B 415s >GLU^B 21 -9.18 56.63 -1.98 -10.92 57.82 -2.09 -10.05 57.22 -2.04 2 0 -7.24 -999 ? ZN ZN B 402s >SER^B 22 -4.43 58.55 0.97 -3.72 59.77 2.95 -4.07 59.16 1.96 2 0 11.48 -999 ? ZN ZN B 410 >LEU^B 23 -2.11 54.32 1.61 -1.87 53.63 3.65 -1.99 53.98 2.63 3 0 8.52 -999 ? CB CME B 78 >LYS^B 24 -2.03 55.34 -2.69 -6.50 55.57 -6.61 -4.27 55.46 -4.65 2 0 11.09 -999 ? ZN ZN B 415 >GLN^B 25 -1.58 61.58 -2.95 -2.50 63.17 -1.88 -2.04 62.37 -2.41 2 0 12.85 -999 ? ZN ZN B 406 >GLU^B 26 1.60 59.63 1.04 2.86 61.21 0.47 2.23 60.42 0.75 2 0 -7.78 -999 ? ZN ZN B 404s >GLY^B 27 2.95 55.20 -3.07 2.53 55.16 -2.39 2.74 55.18 -2.73 1 0 8.63 -999 ? ZN ZN B 404 >PHE^B 28 2.76 53.64 1.84 5.10 54.40 3.15 3.93 54.02 2.50 3 0 4.97 -999 ? ZN ZN B 416 >GLY^B 29 -0.42 49.85 -1.25 -0.06 49.85 -0.46 -0.24 49.85 -0.86 1 0 8.71 -999 ? ZN ZN B 416 >VAL^B 30 -2.53 47.73 1.09 -4.38 48.14 2.18 -3.45 47.94 1.63 3 0 7.95 -999 ? O CME B 78 >LEU^B 31 0.35 43.90 1.49 2.13 44.41 0.41 1.24 44.16 0.95 3 0 7.69 -999 ? O CME B 78 >TRP^B 32 -4.28 39.67 4.18 -3.69 39.17 8.04 -3.99 39.42 6.11 3 0 10.12 -999 ? O CME A 78 >GLN^B 33 -8.76 44.99 5.67 -10.31 46.04 4.68 -9.54 45.52 5.18 2 0 5.29 -999 ? ZN ZN B 415 >PHE^B 34 -6.50 40.38 10.48 -6.82 38.91 12.84 -6.66 39.64 11.66 3 0 8.48 -999 ? N CME A 78 >SER^B 35 -10.75 42.13 10.47 -13.10 42.03 10.92 -11.93 42.08 10.70 2 0 7.00 -999 ? ZN ZN B 409 >VAL^B 36 -9.66 41.14 13.98 -8.05 41.86 15.25 -8.85 41.50 14.62 3 0 10.05 -999 ? ZN ZN A 417 >THR^B 37 -13.13 41.55 15.46 -14.12 43.35 16.09 -13.62 42.45 15.77 2 0 9.03 -999 ? ZN ZN B 409 >GLU^B 38 -15.52 38.46 10.53 -14.54 36.58 10.34 -15.03 37.52 10.44 2 0 2.37 -999 ? ZN ZN B 408s >LYS^B 39 -12.06 36.56 13.33 -9.54 31.88 13.27 -10.80 34.22 13.30 2 0 6.27 -999 ? ZN ZN B 408 >LEU^B 40 -11.97 37.49 18.07 -9.84 37.65 18.43 -10.91 37.57 18.25 3 0 9.21 -999 ? ZN ZN A 417 >GLN^B 41 -16.83 39.32 17.61 -18.36 40.79 17.54 -17.60 40.06 17.57 2 0 7.59 -999 ? ZN ZN B 409 >GLU^B 42 -14.47 33.52 13.46 -13.60 33.30 11.55 -14.04 33.41 12.50 2 0 -2.28 -999 ? ZN ZN B 408s >LYS^B 43 -14.72 31.86 17.30 -11.57 28.35 15.93 -13.15 30.10 16.61 2 0 9.09 -999 ? ZN ZN B 408 >GLY^B 44 -17.26 32.82 19.94 -16.51 33.11 19.91 -16.89 32.96 19.92 1 0 10.99 -999 ? ZN ZN B 408 >LEU^B 45 -13.24 35.03 21.40 -11.80 33.40 21.51 -12.52 34.22 21.46 3 0 10.98 -999 ? ZN ZN A 417 >ASP^B 46 -16.05 37.96 25.25 -16.89 39.78 25.93 -16.47 38.87 25.59 2 0 15.80 -999 ? ZN ZN B 409 >PHE^B 47 -12.10 41.78 20.72 -10.82 44.11 19.83 -11.46 42.94 20.28 3 0 12.20 -999 ? ZN ZN A 417 >SER^B 48 -16.61 43.48 20.52 -17.49 44.44 22.56 -17.05 43.96 21.54 2 0 13.68 -999 ? ZN ZN B 409 >THR^B 49 -14.52 46.53 19.58 -13.17 47.83 20.63 -13.84 47.18 20.11 2 0 13.84 -999 ? ZN ZN B 405 >PRO^B 50 -16.69 47.97 16.08 -14.72 47.03 16.50 -15.70 47.50 16.29 3 0 9.01 -999 ? ZN ZN B 405 >MET^B 51 -10.96 46.70 14.65 -7.67 45.91 17.10 -9.32 46.31 15.87 2 0 11.60 -999 ? N CME A 78 >VAL^B 52 -9.29 46.24 11.28 -10.32 46.34 9.35 -9.81 46.29 10.31 3 0 10.26 -999 ? ZN ZN B 415 >ILE^B 53 -4.79 44.72 11.61 -3.97 44.28 12.64 -4.38 44.50 12.12 3 0 8.53 -999 ? O CME B 78 >LEU^B 54 -4.33 48.14 6.93 -6.32 48.51 6.17 -5.33 48.32 6.55 3 0 7.27 -999 ? O CME B 78 >GLU^B 55 -0.48 43.45 7.31 0.81 43.68 8.94 0.17 43.57 8.12 2 0 4.72 -999 ? O CME B 78 >VAL^B 56 0.81 48.43 3.91 0.02 50.19 4.89 0.42 49.31 4.40 3 0 3.68 -999 ? O CME B 78 >CYH?B 57 3.89 48.72 1.77 6.04 47.01 1.29 4.96 47.87 1.53 2 0 -3.87 -999 ? ZN ZN B 416s >ASN^B 58 6.14 52.55 0.09 6.92 53.86 -1.39 6.53 53.21 -0.65 2 0 -5.72 -999 ? ZN ZN B 404s >PRO^B 59 6.36 48.38 -3.77 7.62 49.29 -2.19 6.99 48.83 -2.98 3 0 6.23 -999 ? ZN ZN B 416 >GLN^B 60 11.15 52.50 -5.05 13.14 52.18 -5.75 12.14 52.34 -5.40 2 0 9.63 -999 ? ZN ZN B 404 >GLU^B 61 9.36 54.28 1.32 10.59 55.71 2.31 9.98 54.99 1.81 2 0 -2.61 -999 ? ZN ZN B 404s >ALA^B 62 10.98 48.53 1.79 9.97 47.49 1.33 10.48 48.01 1.56 2 0 4.34 -999 ? ZN ZN B 416 >ALA^B 63 13.98 47.90 -0.47 14.01 48.10 -1.99 13.99 48.00 -1.23 2 0 8.82 -999 ? ZN ZN B 416 >ARG^B 64 15.18 54.75 0.63 14.58 56.94 2.72 14.88 55.84 1.67 2 0 5.02 -999 ? ZN ZN B 404 >VAL^B 65 15.48 49.72 4.59 13.48 50.17 5.43 14.48 49.94 5.01 3 0 7.46 -999 ? CZ CME B 78 >LEU^B 66 15.25 45.13 2.92 13.51 43.96 3.52 14.38 44.55 3.22 3 0 9.24 -999 ? ZN ZN B 416 >ASN^B 67 19.39 47.60 0.54 18.63 46.42 -1.07 19.01 47.01 -0.27 2 0 7.81 -999 ? ZN ZN B 414 >GLU^B 68 20.14 51.19 4.40 22.01 51.27 3.42 21.08 51.23 3.91 2 0 2.33 -999 ? ZN ZN B 414s >ASN^B 69 19.50 46.86 8.92 19.88 45.66 10.64 19.69 46.26 9.78 2 0 7.74 -999 ? ZN ZN A 412 >LEU^B 70 18.93 41.48 6.63 18.71 40.05 5.05 18.82 40.76 5.84 3 0 11.28 -999 ? ZN ZN A 412 >LEU^B 71 17.44 42.69 11.70 18.68 41.09 12.46 18.06 41.89 12.08 3 0 5.59 -999 ? ZN ZN A 412 >VAL^B 72 14.23 45.32 9.55 13.97 46.97 8.12 14.10 46.15 8.83 3 0 6.48 -999 ? CZ CME B 78 >GLY^B 73 12.16 42.60 7.89 12.26 42.78 8.71 12.21 42.69 8.30 1 0 8.05 -999 ? CZ CME B 78 >TYR^B 74 12.92 40.42 12.64 14.69 38.25 12.69 13.81 39.34 12.66 3 0 8.36 -999 ? ZN ZN A 412 >PHE^B 75 10.37 46.02 13.19 11.58 45.60 15.69 10.98 45.81 14.44 3 0 5.89 -999 ? OH CME B 78 >LEU^B 76 8.55 44.59 6.55 9.86 46.15 5.82 9.20 45.37 6.18 3 0 5.15 -999 ? CE CME B 78 >PRO^B 77 3.97 43.70 5.22 5.25 44.85 6.67 4.61 44.27 5.95 3 0 3.64 -999 ? N CME B 78 >LYS^B 79 1.07 48.31 10.14 0.80 44.09 12.30 0.94 46.20 11.22 2 0 6.18 -999 ? C CME B 78 >LEU^B 80 -2.39 51.35 9.21 -1.28 52.93 8.27 -1.84 52.14 8.74 3 0 5.64 -999 ? O CME B 78 >VAL^B 81 -5.03 49.92 12.57 -4.72 48.65 14.28 -4.87 49.28 13.43 3 0 9.03 -999 ? O CME B 78 >VAL^B 82 -8.53 51.30 12.14 -9.31 52.12 10.27 -8.92 51.71 11.20 3 0 11.25 -999 ? ZN ZN B 415 >TYR^B 83 -9.12 51.08 16.92 -7.37 52.79 18.27 -8.25 51.94 17.60 3 0 14.73 -999 ? C CME B 78 >GLN^B 84 -16.40 52.61 16.62 -18.22 51.64 16.14 -17.31 52.12 16.38 2 0 7.47 -999 ? ZN ZN B 405 >GLU^B 85 -11.91 53.46 22.40 -9.84 53.59 22.81 -10.87 53.53 22.60 2 0 17.79 -999 ? ZN ZN B 405 >ASN^B 86 -15.60 56.02 23.22 -14.29 55.21 24.70 -14.94 55.61 23.96 2 0 17.49 -999 ? ZN ZN B 405 >GLY^B 87 -18.45 55.40 19.29 -17.68 55.57 19.34 -18.07 55.49 19.31 1 0 11.56 -999 ? ZN ZN B 405 >THR^B 88 -15.61 57.26 17.58 -14.10 58.67 18.24 -14.85 57.96 17.91 2 0 14.18 -999 ? ZN ZN B 405 >THR^B 89 -13.33 55.97 14.80 -13.86 55.21 12.84 -13.59 55.59 13.82 2 0 9.47 -999 ? ZN ZN B 405 >LYS^B 90 -9.55 56.27 14.99 -10.23 58.29 20.10 -9.89 57.28 17.54 2 0 14.57 -999 ? ZN ZN B 410 >ILE^B 91 -6.34 55.99 11.48 -6.39 55.98 10.02 -6.36 55.99 10.75 3 0 11.43 -999 ? ZN ZN B 410 >GLY^B 92 -3.33 54.46 14.58 -3.41 53.98 13.93 -3.37 54.22 14.26 1 0 10.53 -999 ? C CME B 78 >MET^B 93 0.08 53.03 13.96 2.30 55.35 11.24 1.19 54.19 12.60 2 0 6.76 -999 ? SD CME B 78 >PRO^B 94 2.99 49.92 14.80 2.46 51.93 15.60 2.72 50.92 15.20 3 0 6.99 -999 ? OH CME B 78 >LYS^B 95 5.72 54.48 15.23 5.33 59.63 18.90 5.52 57.06 17.06 2 0 10.60 -999 ? ZN ZN B 410 >PRO^B 96 6.79 53.88 11.03 7.72 53.50 13.03 7.26 53.69 12.03 3 0 4.18 -999 ? OH CME B 78 >THR^B 97 10.98 55.08 14.62 10.58 57.23 14.54 10.78 56.15 14.58 2 0 8.59 -999 ? OH CME B 78 >MET^B 98 10.04 53.38 17.90 9.68 55.54 20.34 9.86 54.46 19.12 2 0 11.05 -999 ? OH CME B 78 >LEU^B 99 9.14 49.48 15.14 7.11 48.77 15.41 8.12 49.13 15.28 3 0 4.28 -999 ? OH CME B 78 >VAL^B 100 13.34 50.51 14.49 13.91 51.08 12.46 13.63 50.80 13.48 3 0 6.02 -999 ? OH CME B 78 >GLY^B 101 14.75 52.29 17.54 14.59 51.48 17.42 14.67 51.89 17.48 1 0 9.56 -999 ? OH CME B 78 >MET^B 102 14.96 48.90 19.28 11.42 46.91 20.13 13.19 47.91 19.71 2 0 9.71 -999 ? OH CME A 78 >MET^B 103 17.50 47.85 16.64 15.55 47.31 13.01 16.52 47.58 14.83 2 0 7.94 -999 ? CZ CME B 78 >ASN^B 104 21.06 49.45 18.74 22.86 50.41 19.33 21.96 49.93 19.03 2 0 9.71 -999 ? ZN ZN A 412 >ASP^B 105 20.23 50.32 13.13 21.17 50.46 11.26 20.70 50.39 12.19 2 0 -9.85 -999 ? ZN ZN B 414s >PRO^B 106 22.83 54.80 15.42 21.07 54.42 14.09 21.95 54.61 14.76 3 0 13.38 -999 ? ZN ZN B 414 >ALA^B 107 20.98 55.40 10.20 22.06 54.89 9.26 21.52 55.15 9.73 2 0 8.26 -999 ? ZN ZN B 414 >LEU^B 108 18.07 51.50 10.32 16.82 49.93 9.50 17.44 50.71 9.91 3 0 8.81 -999 ? CZ CME B 78 >LYS^B 109 16.10 54.94 12.41 14.95 56.70 18.43 15.53 55.82 15.42 2 0 12.18 -999 ? OH CME B 78 >GLU^B 110 17.61 60.15 9.29 16.57 61.52 10.53 17.09 60.83 9.91 2 0 11.04 -999 ? ZN ZN B 406 >ILE^B 111 15.65 55.06 6.54 16.23 54.41 5.43 15.94 54.74 5.98 3 0 8.35 -999 ? ZN ZN B 404 >ALA^B 112 12.28 55.05 9.55 12.47 54.28 10.87 12.37 54.66 10.21 2 0 6.09 -999 ? CZ CME B 78 >ALA^B 113 11.61 58.72 10.38 12.66 59.69 10.88 12.14 59.20 10.63 2 0 9.90 -999 ? ZN ZN B 406 >ASP^B 114 11.83 59.12 5.46 13.70 60.10 5.46 12.76 59.61 5.46 2 0 6.07 -999 ? ZN ZN B 404 >ILE^B 115 8.91 55.07 6.72 9.14 53.73 6.28 9.03 54.40 6.50 3 0 4.51 -999 ? SD CME B 78 >GLU^B 116 6.65 58.24 12.21 7.60 58.16 14.09 7.13 58.20 13.15 2 0 8.97 -999 ? OH CME B 78 >LYS^B 117 6.41 61.17 8.39 6.78 66.18 10.62 6.60 63.67 9.51 2 0 6.77 -999 ? ZN ZN B 406 >ARG^B 118 7.40 58.91 2.56 7.09 57.91 -0.32 7.25 58.41 1.12 2 0 -3.21 -999 ? ZN ZN B 404s >LEU^B 119 2.81 56.28 7.82 3.04 54.31 6.93 2.92 55.29 7.38 3 0 5.25 -999 ? CB CME B 78 >ALA^B 120 1.50 60.26 9.49 2.49 61.05 10.37 1.99 60.66 9.93 2 0 5.69 -999 ? ZN ZN B 410 >ALA^B 121 0.64 62.56 6.60 1.59 62.99 5.49 1.11 62.78 6.04 2 0 7.51 -999 ? ZN ZN B 410 >CYH^B 122 -1.59 59.83 5.14 0.02 58.27 3.43 -0.78 59.05 4.29 2 0 9.82 -999 ? CB CME B 78 >LEU^B 123 -2.74 59.12 9.80 -2.30 57.03 10.22 -2.52 58.07 10.01 3 0 8.15 -999 ? ZN ZN B 410 >ASP^B 124 -2.71 64.38 8.85 -1.55 64.30 10.62 -2.13 64.34 9.73 2 0 -2.40 -999 ? ZN ZN B 410s >ARG^B 125 -3.44 63.75 2.19 -0.85 62.25 1.50 -2.14 63.00 1.84 2 0 10.37 -999 ? ZN ZN B 406 >CYH^B 126 -8.26 61.22 6.85 -7.34 58.84 5.74 -7.80 60.03 6.29 2 0 11.70 -999 ? ZN ZN B 410 >ARG^B 127 -6.35 65.43 11.59 -5.30 64.49 14.33 -5.83 64.96 12.96 2 0 5.47 -999 ? ZN ZN B 410