#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ibc s LYS 512 N 0.00 2.03 0.01 2.98 1.02 -1.26 -5.13 119.74 119.39 3ibc s LYS 512 Ca 0.00 -1.04 -0.03 0.00 0.02 0.00 0.00 55.97 54.92 3ibc s LYS 512 Cb 0.00 -2.41 -0.01 0.00 -0.52 0.00 0.00 37.83 34.89 3ibc s LYS 512 CO 0.00 -1.15 0.04 -1.50 -0.92 0.00 0.00 175.35 171.82 3ibc s ILE 513 N -2.97 0.08 0.40 2.17 1.10 -1.26 -5.15 121.20 115.58 3ibc s ILE 513 Ca 0.63 -0.69 -0.26 0.00 -0.51 0.00 0.00 60.65 59.82 3ibc s ILE 513 Cb -0.07 -0.28 -0.09 0.00 0.15 0.00 0.00 42.46 42.17 3ibc s ILE 513 CO 0.42 -0.38 1.23 -2.84 -2.11 0.00 0.00 174.94 171.25 3ibc s PRO 514 N -1.19 4.03 0.27 3.50 0.02 -1.26 -4.92 135.00 135.45 3ibc s PRO 514 Ca -0.13 1.98 0.26 0.00 0.02 0.00 0.00 61.00 63.12 3ibc s PRO 514 Cb -0.08 -2.73 0.89 0.00 0.02 0.00 0.00 34.50 32.60 3ibc s PRO 514 CO -0.00 -0.38 1.76 -0.39 -0.33 0.00 0.00 177.00 177.65 3ibc h VAL 515 N 2.41 0.00 -0.01 3.83 -1.51 -2.05 -2.86 116.25 116.07 3ibc h VAL 515 Ca -0.49 -0.42 0.00 0.00 -1.23 0.00 0.00 66.70 64.56 3ibc h VAL 515 Cb 1.24 1.32 0.00 0.00 -2.13 0.00 0.00 31.29 31.71 3ibc h VAL 515 CO 0.63 0.00 -0.55 -0.62 -1.23 0.00 0.00 177.57 175.80 3ibc n GLU 516 N -2.39 0.53 -1.69 5.19 -0.58 -1.26 -4.96 120.64 115.48 3ibc n GLU 516 Ca 0.04 -0.39 -0.34 0.00 -0.42 0.00 0.00 57.16 56.05 3ibc n GLU 516 Cb 0.35 -1.49 0.06 0.00 -0.57 0.00 0.00 31.44 29.79 3ibc n GLU 516 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3ibc s ALA 517 N -2.73 2.34 -1.11 0.62 0.00 -1.08 -3.94 121.76 115.86 3ibc s ALA 517 Ca 0.16 0.79 0.00 0.00 0.00 0.00 0.00 51.96 52.90 3ibc s ALA 517 Cb 0.18 -3.41 0.00 0.00 0.00 0.00 0.00 23.12 19.89 3ibc s ALA 517 CO 0.66 -1.48 0.00 -0.25 0.00 0.00 0.00 175.76 174.69 3ibc n ASP 518 N -2.34 -4.06 -4.61 0.00 8.00 -0.66 -4.99 116.55 107.89 3ibc n ASP 518 Ca 0.12 -0.01 -0.33 0.00 0.71 0.00 0.00 54.79 55.29 3ibc n ASP 518 Cb 0.51 -3.24 -0.10 0.00 -0.02 0.00 0.00 41.12 38.26 3ibc n ASP 518 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 3ibc s PHE 519 N -2.64 2.94 -0.02 1.24 0.40 -1.25 -4.83 117.98 113.82 3ibc s PHE 519 Ca 0.00 0.00 -0.00 0.00 -0.60 0.00 0.00 56.93 56.33 3ibc s PHE 519 Cb 0.00 -1.64 0.02 0.00 0.51 0.00 0.00 43.02 41.91 3ibc s PHE 519 CO 0.00 0.39 0.04 -1.17 0.70 0.00 0.00 175.22 175.18 3ibc s LEU 520 N -1.33 1.22 -0.11 -0.37 0.20 -1.26 -0.04 118.68 117.00 3ibc s LEU 520 Ca 0.17 0.07 0.03 0.00 0.69 0.00 0.00 54.13 55.09 3ibc s LEU 520 Cb -0.11 0.00 -0.00 0.00 -0.43 0.00 0.00 46.19 45.65 3ibc s LEU 520 CO 0.07 -0.10 -0.23 -0.36 -0.29 0.00 0.00 176.35 175.44 3ibc s PHE 521 N 0.86 2.59 -0.42 5.38 0.40 0.14 -4.98 117.98 121.95 3ibc s PHE 521 Ca -0.07 -1.01 0.01 0.00 -0.60 0.00 0.00 56.93 55.26 3ibc s PHE 521 Cb -0.10 -1.73 0.11 0.00 0.51 0.00 0.00 43.02 41.81 3ibc s PHE 521 CO -0.03 -0.40 0.17 0.00 0.70 0.00 0.00 175.22 175.67 3ibc s ALA 522 N 0.36 3.12 0.03 5.36 0.00 -1.26 -0.25 121.76 129.12 3ibc s ALA 522 Ca -0.18 -2.74 -0.17 0.00 0.00 0.00 0.00 51.96 48.88 3ibc s ALA 522 Cb -0.18 -2.22 -0.06 0.00 0.00 0.00 0.00 23.12 20.67 3ibc s ALA 522 CO 0.08 -1.82 0.49 0.71 0.00 0.00 0.00 175.76 175.22 3ibc s TYR 523 N 0.68 3.76 0.39 0.00 1.51 0.43 -4.96 117.35 119.16 3ibc s TYR 523 Ca 0.12 1.13 0.37 0.00 -1.01 0.00 0.00 57.07 57.68 3ibc s TYR 523 Cb -0.21 -2.40 1.81 0.00 -0.11 0.00 0.00 41.96 41.04 3ibc s TYR 523 CO -0.05 0.60 2.16 0.66 -1.11 0.00 0.00 175.55 177.81 3ibc h SER 524 N 4.69 0.00 -5.40 2.29 4.64 -1.93 0.13 113.55 117.97 3ibc h SER 524 Ca -0.50 0.00 -0.16 0.00 -0.47 0.00 0.00 61.79 60.66 3ibc h SER 524 Cb 1.22 0.00 -0.10 0.00 -0.31 0.00 0.00 62.40 63.21 3ibc h SER 524 CO 0.63 0.02 -0.24 0.28 -0.87 0.00 0.00 176.83 176.65 3ibc s THR 525 N -3.96 0.00 0.57 2.95 -1.32 -1.26 -3.27 115.64 109.34 3ibc s THR 525 Ca -0.02 -1.59 -0.06 0.00 -1.21 0.00 0.00 61.69 58.81 3ibc s THR 525 Cb 0.11 -2.40 -0.01 0.00 -1.51 0.00 0.00 72.50 68.70 3ibc s THR 525 CO 0.50 0.00 0.88 0.68 -2.21 0.00 0.00 174.62 174.47 3ibc s VAL 526 N -3.76 4.06 0.26 5.08 -7.23 -1.13 -3.99 120.40 113.70 3ibc s VAL 526 Ca 0.28 0.13 -0.31 0.00 -1.81 0.00 0.00 61.98 60.27 3ibc s VAL 526 Cb 0.01 -3.59 -0.13 0.00 0.56 0.00 0.00 36.38 33.23 3ibc s VAL 526 CO 0.13 -0.62 1.44 -2.65 -0.31 0.00 0.00 175.10 173.08 3ibc n PRO 527 N -2.52 2.18 -0.32 4.82 -0.02 -1.26 -2.74 135.00 135.15 3ibc n PRO 527 Ca 0.04 0.77 0.00 0.00 -2.02 0.00 0.00 63.50 62.29 3ibc n PRO 527 Cb 0.57 -2.45 0.00 0.00 -0.02 0.00 0.00 33.50 31.60 3ibc n PRO 527 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3ibc n GLY 528 N 2.03 1.39 3.83 -1.23 0.00 -1.26 -5.05 105.19 104.90 3ibc n GLY 528 Ca 0.10 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.87 3ibc n GLY 528 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3ibc s TYR 529 N -2.97 2.18 0.53 1.61 1.51 -1.11 -5.14 117.35 113.96 3ibc s TYR 529 Ca 0.00 -0.70 -0.04 0.00 -1.01 0.00 0.00 57.07 55.31 3ibc s TYR 529 Cb 0.00 -1.95 -0.00 0.00 -0.11 0.00 0.00 41.96 39.90 3ibc s TYR 529 CO 0.00 -0.11 0.82 0.71 -1.11 0.00 0.00 175.55 175.85 3ibc s TYR 530 N -2.67 3.32 -0.03 2.71 2.02 -1.26 -4.90 117.35 116.53 3ibc s TYR 530 Ca 0.36 0.58 0.05 0.00 -0.37 0.00 0.00 57.07 57.70 3ibc s TYR 530 Cb 0.00 -2.53 -0.01 0.00 -0.40 0.00 0.00 41.96 39.03 3ibc s TYR 530 CO 0.21 -0.58 -0.19 0.45 -1.57 0.00 0.00 175.55 173.87 3ibc s SER 531 N -4.24 2.29 -0.12 2.29 0.15 -1.26 -4.84 113.70 107.97 3ibc s SER 531 Ca 0.51 -0.37 -0.09 0.00 0.70 0.00 0.00 55.95 56.70 3ibc s SER 531 Cb -0.10 -0.50 -0.04 0.00 -1.71 0.00 0.00 66.02 63.66 3ibc s SER 531 CO 0.43 0.19 0.19 0.26 1.20 0.00 0.00 173.24 175.52 3ibc s TRP 532 N -0.15 3.57 -0.02 3.44 0.52 -1.26 -5.07 118.94 119.96 3ibc s TRP 532 Ca 0.00 0.57 0.00 0.00 0.02 0.00 0.00 56.10 56.69 3ibc s TRP 532 Cb -0.10 -2.08 0.02 0.00 -1.15 0.00 0.00 33.47 30.16 3ibc s TRP 532 CO 0.01 0.59 0.01 0.50 0.02 0.00 0.00 176.95 178.08 3ibc s ARG 533 N -0.62 0.11 -0.34 4.98 3.52 -1.26 -1.77 118.95 123.58 3ibc s ARG 533 Ca 0.15 0.09 -0.16 0.00 -0.13 0.00 0.00 55.73 55.68 3ibc s ARG 533 Cb -0.13 -0.29 -0.01 0.00 -1.56 0.00 0.00 34.95 32.97 3ibc s ARG 533 CO 0.04 -0.11 0.42 0.45 -0.81 0.00 0.00 175.30 175.30 3ibc s SER 534 N 0.77 6.24 0.62 -2.12 0.15 -0.99 -4.85 113.70 113.52 3ibc s SER 534 Ca -0.07 -0.10 0.19 0.00 0.70 0.00 0.00 55.95 56.67 3ibc s SER 534 Cb -0.10 -2.23 1.04 0.00 -1.71 0.00 0.00 66.02 63.02 3ibc s SER 534 CO -0.02 -0.38 1.57 -0.65 1.20 0.00 0.00 173.24 174.96 3ibc h PRO 535 N 8.43 0.00 0.00 5.44 0.11 -2.01 1.34 132.00 145.31 3ibc h PRO 535 Ca -0.29 0.00 -0.24 0.00 0.11 0.00 0.00 66.00 65.58 3ibc h PRO 535 Cb 1.14 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 32.20 3ibc h PRO 535 CO 0.72 0.00 -1.91 0.41 -0.21 0.00 0.00 178.00 177.01 3ibc n GLY 536 N -1.31 -0.36 0.04 -0.55 0.00 -1.26 -4.68 105.19 97.08 3ibc n GLY 536 Ca -0.01 -0.14 0.11 0.00 0.00 0.00 0.00 46.02 45.98 3ibc n GLY 536 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3ibc n ARG 537 N -2.81 0.48 0.00 1.61 1.74 -0.59 -5.10 116.66 111.99 3ibc n ARG 537 Ca -0.26 -0.06 0.00 0.00 -0.77 0.00 0.00 57.85 56.76 3ibc n ARG 537 Cb 0.84 -1.60 0.00 0.00 -1.02 0.00 0.00 32.46 30.68 3ibc n ARG 537 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3ibc n GLY 538 N 1.30 -0.15 3.65 -0.13 0.00 0.45 -4.88 105.19 105.43 3ibc n GLY 538 Ca -0.01 -1.76 -0.36 0.00 0.00 0.00 0.00 46.02 43.89 3ibc n GLY 538 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3ibc n SER 539 N -1.12 0.92 0.11 1.61 3.41 -1.26 -2.35 113.62 114.95 3ibc n SER 539 Ca 0.00 0.71 -0.13 0.00 -0.26 0.00 0.00 58.87 59.19 3ibc n SER 539 Cb 0.00 -1.45 -0.08 0.00 -0.26 0.00 0.00 64.21 62.42 3ibc n SER 539 CO 0.00 0.00 0.00 -0.50 -0.16 0.00 0.00 175.04 174.38 3ibc h TRP 540 N -0.04 -0.23 -0.53 7.33 6.55 -1.72 -1.58 115.95 125.72 3ibc h TRP 540 Ca -0.48 -0.01 0.08 0.00 0.95 0.00 0.00 58.89 59.44 3ibc h TRP 540 Cb 1.34 0.08 -0.07 0.00 -0.86 0.00 0.00 29.16 29.65 3ibc h TRP 540 CO 0.40 0.01 0.15 0.35 -1.05 0.00 0.00 178.44 178.30 3ibc h PHE 541 N -0.45 0.26 -0.38 0.49 3.57 -1.90 0.12 116.94 118.64 3ibc h PHE 541 Ca -0.03 0.03 -0.15 0.00 3.53 0.00 0.00 57.97 61.36 3ibc h PHE 541 Cb 0.34 -0.03 -0.01 0.00 2.79 0.00 0.00 35.95 39.04 3ibc h PHE 541 CO -0.01 0.04 -0.33 0.28 -2.23 0.00 0.00 178.31 176.07 3ibc h VAL 542 N 0.31 1.28 0.25 1.41 2.07 -1.94 0.13 116.25 119.75 3ibc h VAL 542 Ca 0.26 -1.50 0.01 0.00 0.82 0.00 0.00 66.70 66.29 3ibc h VAL 542 Cb 0.33 1.38 -0.03 0.00 -1.52 0.00 0.00 31.29 31.45 3ibc h VAL 542 CO -0.30 0.50 -0.31 1.56 0.02 0.00 0.00 177.57 179.03 3ibc h GLN 543 N 0.71 -0.59 -0.05 1.57 4.20 -0.68 -1.47 115.11 118.79 3ibc h GLN 543 Ca 0.07 0.04 0.02 0.00 0.06 0.00 0.00 58.65 58.83 3ibc h GLN 543 Cb 0.92 0.13 -0.02 0.00 0.30 0.00 0.00 27.48 28.81 3ibc h GLN 543 CO 0.08 -0.40 -0.05 0.00 -0.67 0.00 0.00 178.83 177.80 3ibc h ALA 544 N -0.03 -0.00 0.04 3.87 0.00 -0.72 -1.19 119.26 121.23 3ibc h ALA 544 Ca -0.00 0.02 0.02 0.00 0.00 0.00 0.00 54.91 54.95 3ibc h ALA 544 Cb 0.58 0.10 -0.05 0.00 0.00 0.00 0.00 17.79 18.42 3ibc h ALA 544 CO -0.10 -0.53 -0.51 1.25 0.00 0.00 0.00 179.25 179.37 3ibc h LEU 545 N -0.06 -1.55 -0.70 0.00 5.85 -0.57 -0.18 115.31 118.10 3ibc h LEU 545 Ca 0.04 0.17 0.10 0.00 0.84 0.00 0.00 57.88 59.02 3ibc h LEU 545 Cb 0.12 0.58 -0.07 0.00 0.37 0.00 0.00 40.66 41.66 3ibc h LEU 545 CO -0.09 -0.51 0.33 0.00 -0.34 0.00 0.00 178.44 177.83 3ibc h SER 547 N 0.56 -0.94 -0.36 0.00 0.87 -0.58 -0.01 113.55 113.09 3ibc h SER 547 Ca 0.35 0.12 -0.07 0.00 -1.23 0.00 0.00 61.79 60.96 3ibc h SER 547 Cb 0.38 0.38 -0.02 0.00 -0.44 0.00 0.00 62.40 62.70 3ibc h SER 547 CO -0.28 -0.38 0.00 0.40 -0.53 0.00 0.00 176.83 176.04 3ibc h ILE 548 N -0.47 1.23 -0.41 2.23 1.08 -0.48 -2.78 117.51 117.92 3ibc h ILE 548 Ca 0.06 -0.96 -0.11 0.00 -0.39 0.00 0.00 64.86 63.46 3ibc h ILE 548 Cb 0.56 0.89 -0.01 0.00 -3.07 0.00 0.00 36.82 35.18 3ibc h ILE 548 CO -0.26 0.34 -0.20 -0.07 -0.69 0.00 0.00 178.15 177.27 3ibc h LEU 549 N 0.69 0.81 0.28 1.44 3.38 -0.61 0.28 115.31 121.57 3ibc h LEU 549 Ca 0.14 -0.28 -0.00 0.00 0.09 0.00 0.00 57.88 57.82 3ibc h LEU 549 Cb 0.42 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.94 3ibc h LEU 549 CO 0.02 0.99 -0.25 -0.33 0.09 0.00 0.00 178.44 178.96 3ibc h GLU 550 N 0.70 -0.53 -0.59 1.13 5.08 -0.82 0.44 114.58 119.99 3ibc h GLU 550 Ca 0.10 0.04 -0.09 0.00 -1.00 0.00 0.00 59.36 58.40 3ibc h GLU 550 Cb 0.72 0.12 -0.02 0.00 0.50 0.00 0.00 28.75 30.06 3ibc h GLU 550 CO 0.06 -0.35 0.01 1.49 -1.00 0.00 0.00 179.01 179.21 3ibc h GLU 551 N -0.55 1.03 0.00 2.33 4.57 -1.32 -3.38 114.58 117.27 3ibc h GLU 551 Ca -0.01 -0.32 0.00 0.00 -1.18 0.00 0.00 59.36 57.84 3ibc h GLU 551 Cb 0.50 -0.10 0.00 0.00 -0.16 0.00 0.00 28.75 28.99 3ibc h GLU 551 CO -0.04 1.01 -0.08 0.72 -1.18 0.00 0.00 179.01 179.45 3ibc n HIS 552 N -4.22 0.00 -0.33 0.92 8.25 0.95 -4.90 115.22 115.89 3ibc n HIS 552 Ca 0.03 -0.31 0.14 0.00 -0.26 0.00 0.00 57.72 57.32 3ibc n HIS 552 Cb 0.34 -0.05 0.29 0.00 1.12 0.00 0.00 29.99 31.69 3ibc n HIS 552 CO 0.00 0.00 0.00 0.78 0.64 0.00 0.00 176.34 177.76 3ibc h GLY 553 N 0.00 1.26 0.54 -1.41 0.00 -0.20 -1.78 103.07 101.47 3ibc h GLY 553 Ca 0.00 0.13 0.00 0.00 0.00 0.00 0.00 47.33 47.46 3ibc h GLY 553 CO 0.00 -0.50 -0.96 0.28 0.00 0.00 0.00 176.54 175.36 3ibc n LYS 554 N -5.46 0.20 0.00 4.80 4.01 -1.26 -4.36 118.16 116.09 3ibc n LYS 554 Ca 0.23 -0.01 0.07 0.00 -0.51 0.00 0.00 58.31 58.09 3ibc n LYS 554 Cb 0.75 -1.56 -0.01 0.00 -0.51 0.00 0.00 35.03 33.70 3ibc n LYS 554 CO 0.00 0.00 0.00 -0.40 -1.11 0.00 0.00 177.40 175.89 3ibc n ASP 555 N -1.81 1.30 -4.46 4.39 5.68 -0.72 -4.59 116.55 116.34 3ibc n ASP 555 Ca 0.03 -1.15 -0.29 0.00 -0.50 0.00 0.00 54.79 52.87 3ibc n ASP 555 Cb 0.40 0.56 -0.12 0.00 -1.14 0.00 0.00 41.12 40.83 3ibc n ASP 555 CO 0.00 0.00 0.00 -0.76 -1.33 0.00 0.00 177.20 175.11 3ibc s LEU 556 N -1.99 2.57 0.45 -2.12 1.43 -0.90 -5.11 118.68 113.01 3ibc s LEU 556 Ca 0.10 -0.60 -0.23 0.00 -1.03 0.00 0.00 54.13 52.37 3ibc s LEU 556 Cb 0.11 -1.45 -0.08 0.00 0.03 0.00 0.00 46.19 44.80 3ibc s LEU 556 CO 0.38 0.19 1.17 -0.70 0.23 0.00 0.00 176.35 177.62 3ibc s GLU 557 N -2.03 3.81 0.23 1.70 -6.30 -1.26 -4.70 118.70 110.15 3ibc s GLU 557 Ca 0.16 1.81 -0.12 0.00 -2.50 0.00 0.00 54.97 54.32 3ibc s GLU 557 Cb -0.10 -2.47 0.29 0.00 0.00 0.00 0.00 34.13 31.85 3ibc s GLU 557 CO 0.08 -0.52 1.61 0.97 0.02 0.00 0.00 175.26 177.43 3ibc h ILE 558 N 1.97 0.28 -0.19 -3.70 6.09 -1.48 0.24 117.51 120.72 3ibc h ILE 558 Ca -0.49 0.00 -0.01 0.00 -1.37 0.00 0.00 64.86 62.99 3ibc h ILE 558 Cb 1.25 0.28 -0.01 0.00 0.47 0.00 0.00 36.82 38.80 3ibc h ILE 558 CO 0.61 0.00 0.06 0.24 -3.07 0.00 0.00 178.15 175.99 3ibc h MET 559 N -0.00 0.26 -0.11 2.19 2.86 -1.91 -0.73 114.93 117.48 3ibc h MET 559 Ca 0.34 -0.03 -0.01 0.00 -2.06 0.00 0.00 59.70 57.95 3ibc h MET 559 Cb 0.53 -0.05 -0.00 0.00 0.06 0.00 0.00 31.60 32.13 3ibc h MET 559 CO -0.74 0.23 0.03 1.96 1.06 0.00 0.00 176.91 179.45 3ibc h GLN 560 N 0.26 0.18 0.27 1.72 4.20 -0.93 -0.25 115.11 120.57 3ibc h GLN 560 Ca 0.07 -0.05 0.00 0.00 0.06 0.00 0.00 58.65 58.73 3ibc h GLN 560 Cb 0.08 -0.02 -0.02 0.00 0.30 0.00 0.00 27.48 27.81 3ibc h GLN 560 CO -0.01 0.36 -0.29 0.82 -0.67 0.00 0.00 178.83 179.04 3ibc h ILE 561 N -0.02 0.39 -0.26 2.54 2.04 -0.49 -1.36 117.51 120.34 3ibc h ILE 561 Ca 0.04 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.88 3ibc h ILE 561 Cb 0.26 0.39 -0.01 0.00 -0.74 0.00 0.00 36.82 36.71 3ibc h ILE 561 CO 0.00 0.00 0.09 -0.07 0.00 0.00 0.00 178.15 178.17 3ibc h LEU 562 N -0.60 0.32 -0.44 1.44 3.38 -1.11 0.76 115.31 119.05 3ibc h LEU 562 Ca -0.01 -0.03 -0.12 0.00 0.09 0.00 0.00 57.88 57.82 3ibc h LEU 562 Cb 0.56 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 41.22 3ibc h LEU 562 CO -0.07 0.30 -0.18 0.74 0.09 0.00 0.00 178.44 179.32 3ibc h THR 563 N 0.36 1.27 -0.63 0.22 2.02 -0.80 0.10 112.91 115.46 3ibc h THR 563 Ca 0.09 -1.32 -0.05 0.00 0.77 0.00 0.00 66.41 65.90 3ibc h THR 563 Cb 0.10 1.19 -0.03 0.00 -1.74 0.00 0.00 68.15 67.66 3ibc h THR 563 CO -0.01 0.45 0.18 0.03 0.37 0.00 0.00 175.52 176.54 3ibc h ARG 564 N 0.73 0.97 -0.51 6.66 3.08 -0.13 -1.44 114.38 123.74 3ibc h ARG 564 Ca 0.10 -0.20 -0.06 0.00 0.07 0.00 0.00 59.98 59.90 3ibc h ARG 564 Cb 0.74 -0.14 -0.02 0.00 0.08 0.00 0.00 29.97 30.62 3ibc h ARG 564 CO 0.06 0.84 0.10 0.28 -1.07 0.00 0.00 179.97 180.18 3ibc h VAL 565 N 0.93 1.25 -0.26 2.04 2.07 -0.41 -1.19 116.25 120.67 3ibc h VAL 565 Ca 0.20 -0.91 0.05 0.00 0.82 0.00 0.00 66.70 66.87 3ibc h VAL 565 Cb 0.29 0.85 -0.05 0.00 -1.52 0.00 0.00 31.29 30.87 3ibc h VAL 565 CO -0.01 0.33 -0.07 0.78 0.02 0.00 0.00 177.57 178.62 3ibc h ASN 566 N 0.72 -0.27 -0.85 0.57 4.21 -0.20 -1.39 115.58 118.37 3ibc h ASN 566 Ca 0.16 0.08 -0.02 0.00 1.21 0.00 0.00 56.30 57.73 3ibc h ASN 566 Cb 0.38 0.17 -0.04 0.00 -1.12 0.00 0.00 38.32 37.71 3ibc h ASN 566 CO 0.01 -0.10 0.45 -0.78 -1.29 0.00 0.00 177.43 175.72 3ibc h ASP 567 N -0.01 1.07 -0.21 5.81 3.58 -1.03 -0.59 116.42 125.04 3ibc h ASP 567 Ca 0.13 -0.11 -0.01 0.00 0.42 0.00 0.00 57.03 57.46 3ibc h ASP 567 Cb 0.21 -0.27 -0.01 0.00 1.72 0.00 0.00 39.33 40.97 3ibc h ASP 567 CO -0.28 0.88 0.10 -0.09 -2.88 0.00 0.00 179.24 176.97 3ibc h ARG 568 N 1.19 0.31 -0.48 0.28 2.43 -0.71 -0.07 114.38 117.32 3ibc h ARG 568 Ca 0.30 -0.04 -0.08 0.00 -0.81 0.00 0.00 59.98 59.34 3ibc h ARG 568 Cb 0.06 -0.06 -0.02 0.00 -0.42 0.00 0.00 29.97 29.53 3ibc h ARG 568 CO -0.04 0.32 -0.03 0.28 -1.51 0.00 0.00 179.97 178.98 3ibc h VAL 569 N 0.22 1.25 -0.16 0.20 2.07 -1.12 -2.92 116.25 115.78 3ibc h VAL 569 Ca 0.07 -1.07 -0.00 0.00 0.82 0.00 0.00 66.70 66.52 3ibc h VAL 569 Cb 0.11 0.92 -0.01 0.00 -1.52 0.00 0.00 31.29 30.79 3ibc h VAL 569 CO -0.01 0.38 0.09 0.00 0.02 0.00 0.00 177.57 178.05 3ibc h ALA 570 N 1.20 0.21 -3.00 1.67 0.00 -0.77 -3.35 119.26 115.22 3ibc h ALA 570 Ca 0.14 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.01 3ibc h ALA 570 Cb 0.51 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.23 3ibc h ALA 570 CO 0.03 -0.27 0.00 0.54 0.00 0.00 0.00 179.25 179.54 3ibc n ARG 571 N -4.94 0.00 0.00 0.00 1.74 -0.07 -4.63 116.66 108.77 3ibc n ARG 571 Ca -0.04 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.04 3ibc n ARG 571 Cb 0.06 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.50 3ibc n ARG 571 CO 0.00 0.00 0.00 1.58 -1.52 0.00 0.00 177.63 177.69 3ibc n HIS 572 N 0.00 0.00 -3.09 -1.55 -0.00 -1.12 -4.54 115.22 104.92 3ibc n HIS 572 Ca 0.00 0.00 -0.29 0.00 0.46 0.00 0.00 57.72 57.89 3ibc n HIS 572 Cb 0.00 0.00 -0.03 0.00 -0.12 0.00 0.00 29.99 29.84 3ibc n HIS 572 CO 0.00 0.00 0.00 -0.06 0.46 0.00 0.00 176.34 176.74 3ibc s PHE 573 N 0.00 3.47 -0.30 1.57 0.40 -1.26 -5.09 117.98 116.78 3ibc s PHE 573 Ca 0.00 0.85 -0.11 0.00 -0.60 0.00 0.00 56.93 57.08 3ibc s PHE 573 Cb 0.00 -2.28 0.17 0.00 0.51 0.00 0.00 43.02 41.42 3ibc s PHE 573 CO 0.00 0.03 0.87 -2.00 0.70 0.00 0.00 175.22 174.82 3ibc s GLU 574 N -3.69 0.36 0.17 0.44 2.12 -1.26 -4.83 118.70 112.01 3ibc s GLU 574 Ca 0.48 0.77 -0.32 0.00 0.36 0.00 0.00 54.97 56.26 3ibc s GLU 574 Cb -0.10 0.45 -0.11 0.00 0.26 0.00 0.00 34.13 34.63 3ibc s GLU 574 CO 0.30 -0.27 1.66 -1.54 -0.54 0.00 0.00 175.26 174.87 3ibc s SER 575 N 2.75 6.50 -0.24 -1.70 1.04 -0.70 -4.83 113.70 116.53 3ibc s SER 575 Ca 0.03 2.70 -0.06 0.00 0.48 0.00 0.00 55.95 59.10 3ibc s SER 575 Cb -0.10 -2.59 -0.02 0.00 0.10 0.00 0.00 66.02 63.41 3ibc s SER 575 CO -0.17 -0.90 0.04 -1.10 0.98 0.00 0.00 173.24 172.09 3ibc s GLN 576 N 1.47 3.56 -0.01 4.02 1.11 -1.26 0.76 119.66 129.30 3ibc s GLN 576 Ca 0.73 -0.53 -0.15 0.00 0.01 0.00 0.00 55.36 55.42 3ibc s GLN 576 Cb -0.46 -3.24 0.02 0.00 -1.01 0.00 0.00 33.01 28.33 3ibc s GLN 576 CO 0.32 -0.20 0.32 0.45 0.01 0.00 0.00 175.29 176.19 3ibc s SER 577 N 1.57 -0.20 -0.37 5.90 0.15 -1.25 -4.94 113.70 114.56 3ibc s SER 577 Ca 0.06 0.10 -0.02 0.00 0.70 0.00 0.00 55.95 56.80 3ibc s SER 577 Cb -0.15 0.32 0.20 0.00 -1.71 0.00 0.00 66.02 64.68 3ibc s SER 577 CO 0.02 -0.45 2.16 0.47 1.20 0.00 0.00 173.24 176.64 3ibc n ASP 578 N 1.27 6.57 -3.82 5.45 8.00 -1.26 -4.14 116.55 128.62 3ibc n ASP 578 Ca -0.22 -3.15 -0.17 0.00 0.71 0.00 0.00 54.79 51.97 3ibc n ASP 578 Cb 0.56 -1.09 -0.16 0.00 -0.02 0.00 0.00 41.12 40.41 3ibc n ASP 578 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 3ibc s ASP 579 N 0.06 0.39 0.50 -2.24 2.15 -1.26 -5.04 116.67 111.23 3ibc s ASP 579 Ca 0.39 -0.03 0.27 0.00 0.43 0.00 0.00 52.55 53.62 3ibc s ASP 579 Cb 0.29 -0.21 1.36 0.00 -0.30 0.00 0.00 42.92 44.06 3ibc s ASP 579 CO -0.05 -0.09 1.87 1.55 -0.17 0.00 0.00 175.17 178.28 3ibc h PRO 580 N 7.20 0.13 0.21 4.34 0.13 -1.93 0.54 132.00 142.62 3ibc h PRO 580 Ca -0.43 -0.01 -0.29 0.00 -0.87 0.00 0.00 66.00 64.40 3ibc h PRO 580 Cb 1.13 -0.03 0.03 0.00 0.13 0.00 0.00 31.00 32.27 3ibc h PRO 580 CO 0.48 0.08 -1.28 0.45 -0.23 0.00 0.00 178.00 177.51 3ibc h HIS 581 N 0.13 0.87 -0.30 1.56 3.86 -1.96 -3.34 115.15 115.97 3ibc h HIS 581 Ca 0.45 -0.63 0.00 0.00 -1.16 0.00 0.00 60.37 59.04 3ibc h HIS 581 Cb 1.57 -0.04 0.00 0.00 1.06 0.00 0.00 27.41 30.00 3ibc h HIS 581 CO -0.00 1.49 0.00 1.19 0.86 0.00 0.00 177.93 181.47 3ibc n PHE 582 N -3.84 0.38 -3.11 2.45 0.99 -0.58 -4.94 117.46 108.80 3ibc n PHE 582 Ca -0.16 -0.19 -0.40 0.00 -0.00 0.00 0.00 57.45 56.71 3ibc n PHE 582 Cb 1.02 0.00 -0.05 0.00 -1.00 0.00 0.00 39.48 39.44 3ibc n PHE 582 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.76 175.18 3ibc s HIS 583 N -1.62 3.46 -1.20 1.38 2.46 0.18 -3.94 115.29 116.00 3ibc s HIS 583 Ca 0.36 1.04 -0.06 0.00 0.47 0.00 0.00 55.06 56.87 3ibc s HIS 583 Cb 0.22 -2.77 -0.02 0.00 -0.13 0.00 0.00 32.58 29.87 3ibc s HIS 583 CO 0.31 -0.05 0.80 0.39 -2.47 0.00 0.00 174.74 173.73 3ibc n GLU 584 N 4.46 -3.69 -3.94 2.88 1.02 0.23 -4.94 120.64 116.66 3ibc n GLU 584 Ca -0.02 0.67 -0.27 0.00 -0.02 0.00 0.00 57.16 57.52 3ibc n GLU 584 Cb 0.50 -5.18 -0.03 0.00 -0.02 0.00 0.00 31.44 26.71 3ibc n GLU 584 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 3ibc s LYS 585 N -5.54 3.43 0.41 3.49 -0.14 -1.19 -4.81 119.74 115.39 3ibc s LYS 585 Ca 0.21 -0.58 0.08 0.00 -1.36 0.00 0.00 55.97 54.31 3ibc s LYS 585 Cb -0.05 -2.97 -0.02 0.00 -1.68 0.00 0.00 37.83 33.11 3ibc s LYS 585 CO 0.80 0.53 0.37 0.15 -0.76 0.00 0.00 175.35 176.44 3ibc s LYS 586 N -3.15 2.56 -0.14 1.68 -0.14 -1.26 -1.71 119.74 117.58 3ibc s LYS 586 Ca 0.35 -1.50 -0.12 0.00 -1.36 0.00 0.00 55.97 53.34 3ibc s LYS 586 Cb -0.11 -2.40 0.04 0.00 -1.68 0.00 0.00 37.83 33.68 3ibc s LYS 586 CO 0.28 -0.16 0.36 -1.14 -0.76 0.00 0.00 175.35 173.94 3ibc s GLN 587 N -4.12 0.41 -0.07 1.68 0.74 -1.26 -5.02 119.66 112.02 3ibc s GLN 587 Ca 0.47 0.53 0.00 0.00 0.05 0.00 0.00 55.36 56.42 3ibc s GLN 587 Cb -0.04 0.17 0.02 0.00 1.10 0.00 0.00 33.01 34.26 3ibc s GLN 587 CO 0.28 -0.07 -0.06 -1.50 -0.55 0.00 0.00 175.29 173.40 3ibc s ILE 588 N 0.36 0.74 1.32 -2.34 1.10 -1.26 -3.55 121.20 117.56 3ibc s ILE 588 Ca -0.01 -0.18 -0.21 0.00 -0.51 0.00 0.00 60.65 59.74 3ibc s ILE 588 Cb -0.03 -0.77 0.33 0.00 0.15 0.00 0.00 42.46 42.13 3ibc s ILE 588 CO -0.01 0.30 1.01 -2.84 -2.11 0.00 0.00 174.94 171.29 3ibc s PRO 589 N 1.33 -2.10 -0.16 3.50 0.02 -1.20 -2.84 135.00 133.54 3ibc s PRO 589 Ca -0.04 0.07 -0.05 0.00 0.02 0.00 0.00 61.00 61.01 3ibc s PRO 589 Cb -0.14 -1.48 0.08 0.00 0.02 0.00 0.00 34.50 32.98 3ibc s PRO 589 CO -0.03 -4.32 0.30 0.00 -0.33 0.00 0.00 177.00 172.62 3ibc s VAL 591 N 2.46 4.51 -0.19 0.00 1.01 -1.26 -0.43 120.40 126.49 3ibc s VAL 591 Ca 0.02 -0.15 0.01 0.00 0.00 0.00 0.00 61.98 61.86 3ibc s VAL 591 Cb -0.13 -2.97 0.04 0.00 0.00 0.00 0.00 36.38 33.32 3ibc s VAL 591 CO -0.10 0.53 -0.13 -0.69 0.00 0.00 0.00 175.10 174.71 3ibc s VAL 592 N -0.16 1.75 -0.06 2.92 1.01 0.66 -4.98 120.40 121.53 3ibc s VAL 592 Ca 0.06 -1.00 0.04 0.00 0.00 0.00 0.00 61.98 61.08 3ibc s VAL 592 Cb -0.12 -1.76 -0.02 0.00 0.00 0.00 0.00 36.38 34.48 3ibc s VAL 592 CO 0.02 0.26 -0.18 -0.55 0.00 0.00 0.00 175.10 174.64 3ibc s SER 593 N 1.36 3.65 -0.02 3.32 0.15 -1.26 0.23 113.70 121.13 3ibc s SER 593 Ca -0.00 -0.34 0.03 0.00 0.70 0.00 0.00 55.95 56.35 3ibc s SER 593 Cb -0.16 -0.92 0.05 0.00 -1.71 0.00 0.00 66.02 63.29 3ibc s SER 593 CO -0.09 0.28 0.92 0.23 1.20 0.00 0.00 173.24 175.79 3ibc n MET 594 N 2.71 1.84 -1.76 5.44 2.81 0.95 -5.01 117.12 124.10 3ibc n MET 594 Ca -0.17 -1.45 -0.35 0.00 -1.81 0.00 0.00 57.70 53.91 3ibc n MET 594 Cb 0.52 -0.95 0.06 0.00 -0.71 0.00 0.00 33.22 32.14 3ibc n MET 594 CO 0.00 0.00 0.00 -0.51 1.51 0.00 0.00 175.97 176.97 3ibc s LEU 595 N -1.06 3.51 0.00 4.03 1.43 -1.22 -1.65 118.68 123.71 3ibc s LEU 595 Ca 0.06 2.37 0.00 0.00 -1.03 0.00 0.00 54.13 55.53 3ibc s LEU 595 Cb 0.05 -4.59 0.01 0.00 0.03 0.00 0.00 46.19 41.68 3ibc s LEU 595 CO 0.01 -1.87 0.68 0.35 0.23 0.00 0.00 176.35 175.74 3ibc n THR 596 N -2.09 0.33 -3.96 5.49 -2.24 -1.26 -4.86 114.28 105.70 3ibc n THR 596 Ca 0.13 -0.67 -0.10 0.00 -2.27 0.00 0.00 64.05 61.15 3ibc n THR 596 Cb 0.50 0.84 -0.07 0.00 -2.10 0.00 0.00 70.33 69.50 3ibc n THR 596 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 3ibc s LYS 597 N -0.36 1.21 0.25 -0.78 -0.14 -1.26 -5.15 119.74 113.51 3ibc s LYS 597 Ca 0.01 -1.18 -0.26 0.00 -1.36 0.00 0.00 55.97 53.18 3ibc s LYS 597 Cb 0.00 0.39 -0.09 0.00 -1.68 0.00 0.00 37.83 36.45 3ibc s LYS 597 CO 0.01 -0.45 0.87 -1.21 -0.76 0.00 0.00 175.35 173.80 3ibc s GLU 598 N -3.97 4.58 -0.14 1.68 2.02 -1.26 -5.05 118.70 116.56 3ibc s GLU 598 Ca 0.18 1.25 -0.00 0.00 0.02 0.00 0.00 54.97 56.41 3ibc s GLU 598 Cb 0.03 -3.02 -0.01 0.00 0.10 0.00 0.00 34.13 31.23 3ibc s GLU 598 CO 0.01 0.42 -0.13 -1.17 0.02 0.00 0.00 175.26 174.41 3ibc s LEU 599 N -1.65 2.67 0.01 1.80 2.96 -1.26 -5.04 118.68 118.17 3ibc s LEU 599 Ca 0.44 -0.36 0.04 0.00 -0.22 0.00 0.00 54.13 54.03 3ibc s LEU 599 Cb -0.21 -1.60 -0.01 0.00 0.50 0.00 0.00 46.19 44.86 3ibc s LEU 599 CO 0.26 0.14 -0.13 -0.31 -1.32 0.00 0.00 176.35 174.99 3ibc s TYR 600 N 0.49 1.12 -0.54 5.38 2.02 -1.26 -1.02 117.35 123.54 3ibc s TYR 600 Ca -0.09 -0.26 -0.02 0.00 -0.37 0.00 0.00 57.07 56.33 3ibc s TYR 600 Cb -0.16 -0.70 0.25 0.00 -0.40 0.00 0.00 41.96 40.95 3ibc s TYR 600 CO 0.04 -0.00 2.25 1.19 -1.57 0.00 0.00 175.55 177.46 3ibc n PHE 601 N 2.48 2.22 -3.86 2.71 3.72 -1.26 -4.93 117.46 118.54 3ibc n PHE 601 Ca -0.15 -2.28 0.00 0.00 -0.05 0.00 0.00 57.45 54.97 3ibc n PHE 601 Cb 0.55 -1.24 0.01 0.00 -0.94 0.00 0.00 39.48 37.86 3ibc n PHE 601 CO 0.00 0.00 0.00 -1.13 -0.05 0.00 0.00 176.76 175.58 3ibc n SER 602 N 0.04 -0.98 0.00 4.37 3.41 -1.26 -4.77 113.62 114.43 3ibc n SER 602 Ca 0.48 -1.38 0.00 0.00 -0.26 0.00 0.00 58.87 57.71 3ibc n SER 602 Cb 0.53 1.56 0.00 0.00 -0.26 0.00 0.00 64.21 66.04 3ibc n SER 602 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88