#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jpq s PRO 2 N 0.00 4.33 0.66 2.12 0.04 -1.26 -5.03 135.00 135.86 2jpq s PRO 2 Ca 0.00 2.21 -0.03 0.00 0.04 0.00 0.00 61.00 63.22 2jpq s PRO 2 Cb 0.00 -3.11 0.06 0.00 0.04 0.00 0.00 34.50 31.49 2jpq s PRO 2 CO 0.00 -0.28 0.93 0.96 0.04 0.00 0.00 177.00 178.65 2jpq s ILE 3 N -0.47 2.39 -0.12 0.56 -4.36 -1.26 -4.85 121.20 113.10 2jpq s ILE 3 Ca 0.54 -0.45 -0.01 0.00 -0.26 0.00 0.00 60.65 60.48 2jpq s ILE 3 Cb -0.40 -2.95 0.00 0.00 1.25 0.00 0.00 42.46 40.37 2jpq s ILE 3 CO 0.46 0.00 0.02 0.41 0.24 0.00 0.00 174.94 176.07 2jpq n THR 4 N -2.73 -6.38 -2.15 8.37 -1.04 -1.26 -5.06 114.28 104.02 2jpq n THR 4 Ca 0.09 0.85 -0.27 0.00 -2.04 0.00 0.00 64.05 62.68 2jpq n THR 4 Cb 0.60 -5.14 0.12 0.00 -1.82 0.00 0.00 70.33 64.09 2jpq n THR 4 CO 0.00 0.00 0.00 -0.44 -0.64 0.00 0.00 175.07 173.99 2jpq s SER 5 N -0.60 4.02 0.05 8.00 0.01 -1.26 -5.01 113.70 118.91 2jpq s SER 5 Ca -0.02 0.23 0.19 0.00 1.31 0.00 0.00 55.95 57.66 2jpq s SER 5 Cb 0.00 -0.57 -0.15 0.00 0.21 0.00 0.00 66.02 65.51 2jpq s SER 5 CO 0.33 -2.13 0.74 1.17 0.41 0.00 0.00 173.24 173.76 2jpq n LYS 6 N -3.27 0.63 -0.02 12.44 4.81 -1.26 -5.07 118.16 126.42 2jpq n LYS 6 Ca 0.12 0.11 0.00 0.00 -0.87 0.00 0.00 58.31 57.68 2jpq n LYS 6 Cb 0.60 -1.74 -0.00 0.00 0.02 0.00 0.00 35.03 33.91 2jpq n LYS 6 CO 0.00 0.00 0.00 0.66 1.17 0.00 0.00 177.40 179.23 2jpq n TYR 7 N -2.72 -1.76 -2.49 5.64 4.01 -1.26 -4.57 117.16 114.00 2jpq n TYR 7 Ca -0.09 0.02 -0.43 0.00 -0.16 0.00 0.00 57.90 57.25 2jpq n TYR 7 Cb 0.76 0.17 -0.02 0.00 -0.31 0.00 0.00 39.34 39.94 2jpq n TYR 7 CO 0.00 0.00 0.00 0.99 -0.46 0.00 0.00 176.86 177.39 2jpq s THR 8 N -0.04 4.39 0.31 -0.72 2.01 -1.26 -4.93 115.64 115.41 2jpq s THR 8 Ca 0.00 1.67 0.06 0.00 0.31 0.00 0.00 61.69 63.73 2jpq s THR 8 Cb 0.00 -4.11 0.31 0.00 0.01 0.00 0.00 72.50 68.71 2jpq s THR 8 CO 0.00 -0.18 1.80 0.44 -0.69 0.00 0.00 174.62 176.00 2jpq h ASP 9 N 8.06 0.78 -0.13 3.53 5.19 -2.01 -1.15 116.42 130.70 2jpq h ASP 9 Ca -0.24 0.08 0.04 0.00 -0.62 0.00 0.00 57.03 56.29 2jpq h ASP 9 Cb 1.09 -0.07 -0.04 0.00 0.18 0.00 0.00 39.33 40.49 2jpq h ASP 9 CO 0.98 0.32 -0.14 -0.08 -3.12 0.00 0.00 179.24 177.20 2jpq h GLU 10 N 0.79 -0.16 0.09 3.56 4.81 -1.97 -1.05 114.58 120.64 2jpq h GLU 10 Ca 0.54 0.01 0.02 0.00 -0.13 0.00 0.00 59.36 59.80 2jpq h GLU 10 Cb 0.82 0.04 -0.03 0.00 0.63 0.00 0.00 28.75 30.20 2jpq h GLU 10 CO -0.32 -0.11 -0.25 0.37 -0.73 0.00 0.00 179.01 177.97 2jpq h GLN 11 N -0.17 -0.42 -0.00 1.92 4.15 -1.62 -1.20 115.11 117.77 2jpq h GLN 11 Ca 0.09 0.03 0.03 0.00 0.77 0.00 0.00 58.65 59.57 2jpq h GLN 11 Cb 0.30 0.10 -0.03 0.00 0.21 0.00 0.00 27.48 28.06 2jpq h GLN 11 CO -0.23 -0.28 -0.17 0.28 -1.93 0.00 0.00 178.83 176.50 2jpq h VAL 12 N -0.43 0.60 -0.34 2.39 2.07 -1.29 -1.72 116.25 117.52 2jpq h VAL 12 Ca 0.04 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.58 2jpq h VAL 12 Cb 0.47 0.60 -0.03 0.00 -1.52 0.00 0.00 31.29 30.81 2jpq h VAL 12 CO -0.16 0.00 0.18 -0.08 0.02 0.00 0.00 177.57 177.53 2jpq h GLU 13 N -0.27 0.36 -0.07 1.57 4.81 -0.96 -1.09 114.58 118.93 2jpq h GLU 13 Ca 0.05 -0.02 -0.12 0.00 -0.13 0.00 0.00 59.36 59.15 2jpq h GLU 13 Cb 0.34 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 29.63 2jpq h GLU 13 CO -0.16 0.24 -0.49 0.87 -0.73 0.00 0.00 179.01 178.74 2jpq h LYS 14 N 0.37 0.18 -0.35 1.92 6.56 -1.06 -1.43 116.57 122.76 2jpq h LYS 14 Ca 0.14 -0.10 -0.13 0.00 -1.06 0.00 0.00 60.65 59.50 2jpq h LYS 14 Cb 0.04 0.01 -0.01 0.00 -0.57 0.00 0.00 32.23 31.69 2jpq h LYS 14 CO -0.09 0.63 -0.30 0.82 -2.06 0.00 0.00 179.45 178.45 2jpq h ILE 15 N 0.14 1.28 -0.89 1.86 2.04 -0.95 -2.40 117.51 118.59 2jpq h ILE 15 Ca 0.01 -1.45 -0.00 0.00 1.00 0.00 0.00 64.86 64.42 2jpq h ILE 15 Cb 0.92 1.33 -0.04 0.00 -0.74 0.00 0.00 36.82 38.29 2jpq h ILE 15 CO 0.07 0.48 0.55 -0.07 0.00 0.00 0.00 178.15 179.17 2jpq h LEU 16 N 0.65 1.05 -1.12 1.44 3.38 -0.72 -1.87 115.31 118.12 2jpq h LEU 16 Ca 0.07 -0.06 0.01 0.00 0.09 0.00 0.00 57.88 57.99 2jpq h LEU 16 Cb 0.83 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 41.27 2jpq h LEU 16 CO 0.07 0.80 0.60 0.00 0.09 0.00 0.00 178.44 180.00 2jpq h ALA 17 N 1.30 1.36 0.25 1.53 0.00 -1.01 0.61 119.26 123.30 2jpq h ALA 17 Ca 0.32 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.16 2jpq h ALA 17 Cb -0.07 -0.36 0.00 0.00 0.00 0.00 0.00 17.79 17.36 2jpq h ALA 17 CO -0.06 0.59 -0.13 0.93 0.00 0.00 0.00 179.25 180.58 2jpq h GLU 18 N 1.22 -0.34 -0.87 0.00 4.39 -0.86 -1.71 114.58 116.41 2jpq h GLU 18 Ca 0.33 0.02 -0.03 0.00 0.34 0.00 0.00 59.36 60.03 2jpq h GLU 18 Cb -0.14 0.08 -0.04 0.00 -0.10 0.00 0.00 28.75 28.55 2jpq h GLU 18 CO -0.07 -0.22 0.44 0.28 -1.16 0.00 0.00 179.01 178.27 2jpq h VAL 19 N -0.35 1.26 -0.73 3.13 2.07 -1.03 -1.86 116.25 118.74 2jpq h VAL 19 Ca -0.03 -0.70 0.04 0.00 0.82 0.00 0.00 66.70 66.83 2jpq h VAL 19 Cb 0.27 0.12 -0.04 0.00 -1.52 0.00 0.00 31.29 30.12 2jpq h VAL 19 CO 0.05 0.31 0.48 0.00 0.02 0.00 0.00 177.57 178.43 2jpq h ALA 20 N 1.25 1.59 -0.12 1.67 0.00 -0.67 -0.31 119.26 122.67 2jpq h ALA 20 Ca 0.30 -0.03 -0.13 0.00 0.00 0.00 0.00 54.91 55.05 2jpq h ALA 20 Cb 0.08 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 2jpq h ALA 20 CO -0.04 0.33 -0.48 -0.07 0.00 0.00 0.00 179.25 178.99 2jpq h LEU 21 N 0.88 0.34 -0.61 0.00 3.38 -0.52 -0.08 115.31 118.69 2jpq h LEU 21 Ca 0.30 -0.16 -0.09 0.00 0.09 0.00 0.00 57.88 58.01 2jpq h LEU 21 Cb 0.08 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 40.71 2jpq h LEU 21 CO -0.09 0.77 0.03 0.58 0.09 0.00 0.00 178.44 179.83 2jpq h VAL 22 N 0.25 1.26 -0.12 1.22 2.07 -0.65 -0.24 116.25 120.06 2jpq h VAL 22 Ca 0.01 -1.11 -0.09 0.00 0.82 0.00 0.00 66.70 66.33 2jpq h VAL 22 Cb 0.94 0.77 -0.01 0.00 -1.52 0.00 0.00 31.29 31.47 2jpq h VAL 22 CO 0.08 0.41 -0.35 -0.07 0.02 0.00 0.00 177.57 177.65 2jpq h LEU 23 N 0.97 0.24 0.25 2.57 3.38 -0.80 -2.48 115.31 119.43 2jpq h LEU 23 Ca 0.18 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.05 2jpq h LEU 23 Cb 0.52 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 41.21 2jpq h LEU 23 CO 0.03 0.58 -0.12 -0.08 0.09 0.00 0.00 178.44 178.94 2jpq h GLU 24 N 0.20 -0.32 0.00 1.13 4.81 -0.63 -0.81 114.58 118.96 2jpq h GLU 24 Ca 0.02 0.02 -0.02 0.00 -0.13 0.00 0.00 59.36 59.26 2jpq h GLU 24 Cb 0.72 0.07 -0.00 0.00 0.63 0.00 0.00 28.75 30.17 2jpq h GLU 24 CO 0.05 0.02 -0.07 0.87 -0.73 0.00 0.00 179.01 179.15 2jpq h LYS 25 N -0.73 0.00 -0.01 1.92 1.57 -1.00 -0.92 116.57 117.39 2jpq h LYS 25 Ca -0.03 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 2jpq h LYS 25 Cb 0.49 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.80 2jpq h LYS 25 CO 0.06 0.07 -0.53 0.72 -0.57 0.00 0.00 179.45 179.20 2jpq n HIS 26 N -3.44 0.00 -3.73 -1.35 8.25 -0.94 -4.98 115.22 109.02 2jpq n HIS 26 Ca -0.02 0.00 -0.23 0.00 -0.26 0.00 0.00 57.72 57.21 2jpq n HIS 26 Cb 0.22 0.00 0.04 0.00 1.12 0.00 0.00 29.99 31.36 2jpq n HIS 26 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2jpq n ALA 27 N -0.17 -1.79 -2.01 -1.41 0.00 -0.35 -4.88 120.51 109.90 2jpq n ALA 27 Ca 0.09 -0.04 -0.42 0.00 0.00 0.00 0.00 53.44 53.07 2jpq n ALA 27 Cb 0.45 -2.81 -0.03 0.00 0.00 0.00 0.00 19.45 17.06 2jpq n ALA 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2jpq s ALA 28 N -3.54 3.71 0.84 0.00 0.00 -0.43 -5.00 121.76 117.35 2jpq s ALA 28 Ca 0.20 1.27 -0.11 0.00 0.00 0.00 0.00 51.96 53.33 2jpq s ALA 28 Cb -0.10 -3.61 0.10 0.00 0.00 0.00 0.00 23.12 19.51 2jpq s ALA 28 CO 0.81 -0.77 1.10 -1.12 0.00 0.00 0.00 175.76 175.77 2jpq s SER 29 N 1.30 3.83 0.11 0.00 0.01 -1.26 -4.71 113.70 112.98 2jpq s SER 29 Ca 0.69 1.85 -0.29 0.00 1.31 0.00 0.00 55.95 59.50 2jpq s SER 29 Cb -0.41 -2.47 -0.09 0.00 0.21 0.00 0.00 66.02 63.26 2jpq s SER 29 CO 0.31 -2.47 1.61 -0.65 0.41 0.00 0.00 173.24 172.45 2jpq h PRO 30 N -1.43 -0.56 -0.88 12.44 0.11 -1.98 0.41 132.00 140.10 2jpq h PRO 30 Ca -0.45 0.04 -0.01 0.00 0.11 0.00 0.00 66.00 65.69 2jpq h PRO 30 Cb 1.25 0.13 -0.04 0.00 0.11 0.00 0.00 31.00 32.45 2jpq h PRO 30 CO 0.49 -0.38 0.50 0.93 -0.21 0.00 0.00 178.00 179.34 2jpq h GLU 31 N -0.59 1.21 -0.23 1.05 5.08 -1.98 -0.17 114.58 118.94 2jpq h GLU 31 Ca 0.02 -0.13 0.03 0.00 -1.00 0.00 0.00 59.36 58.29 2jpq h GLU 31 Cb 0.60 -0.24 -0.03 0.00 0.50 0.00 0.00 28.75 29.58 2jpq h GLU 31 CO -0.18 0.87 0.04 1.25 -1.00 0.00 0.00 179.01 179.99 2jpq h LEU 32 N 1.22 0.01 -0.26 1.33 5.85 -1.82 0.40 115.31 122.03 2jpq h LEU 32 Ca 0.31 0.04 0.06 0.00 0.84 0.00 0.00 57.88 59.13 2jpq h LEU 32 Cb -0.01 0.05 -0.06 0.00 0.37 0.00 0.00 40.66 41.01 2jpq h LEU 32 CO -0.05 0.04 -0.12 0.74 -0.34 0.00 0.00 178.44 178.70 2jpq h THR 33 N 0.13 0.62 -0.14 1.05 2.02 0.54 0.60 112.91 117.72 2jpq h THR 33 Ca 0.11 0.00 -0.15 0.00 0.77 0.00 0.00 66.41 67.13 2jpq h THR 33 Cb 0.11 0.62 -0.01 0.00 -1.74 0.00 0.00 68.15 67.13 2jpq h THR 33 CO -0.14 0.00 -0.56 0.25 0.37 0.00 0.00 175.52 175.44 2jpq h LEU 34 N -0.08 0.48 -1.12 2.58 6.46 -0.72 -2.34 115.31 120.57 2jpq h LEU 34 Ca 0.14 -0.26 -0.06 0.00 -0.12 0.00 0.00 57.88 57.57 2jpq h LEU 34 Cb 0.29 -0.14 -0.02 0.00 -0.73 0.00 0.00 40.66 40.06 2jpq h LEU 34 CO -0.31 0.94 -0.07 -0.03 -0.62 0.00 0.00 178.44 178.35 2jpq h MET 35 N 0.33 0.54 -0.46 1.25 4.05 0.19 -0.36 114.93 120.46 2jpq h MET 35 Ca 0.00 -0.14 -0.00 0.00 -0.28 0.00 0.00 59.70 59.28 2jpq h MET 35 Cb 1.08 -0.07 -0.02 0.00 -0.80 0.00 0.00 31.60 31.80 2jpq h MET 35 CO 0.10 0.61 0.28 0.82 0.23 0.00 0.00 176.91 178.95 2jpq h ILE 36 N 0.51 1.15 -0.70 1.77 2.04 -0.50 0.41 117.51 122.17 2jpq h ILE 36 Ca 0.10 -0.33 0.04 0.00 1.00 0.00 0.00 64.86 65.66 2jpq h ILE 36 Cb 0.43 0.53 -0.05 0.00 -0.74 0.00 0.00 36.82 36.99 2jpq h ILE 36 CO 0.02 0.15 0.43 0.00 0.00 0.00 0.00 178.15 178.75 2jpq h ALA 37 N 1.13 0.93 -0.67 1.87 0.00 -0.88 0.44 119.26 122.08 2jpq h ALA 37 Ca 0.17 -0.02 -0.08 0.00 0.00 0.00 0.00 54.91 54.98 2jpq h ALA 37 Cb -0.00 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.55 2jpq h ALA 37 CO -0.03 0.19 0.09 0.78 0.00 0.00 0.00 179.25 180.28 2jpq h GLY 38 N 0.84 1.20 1.22 0.00 0.00 -0.52 -1.74 103.07 104.07 2jpq h GLY 38 Ca 0.29 -0.81 -0.06 0.00 0.00 0.00 0.00 47.33 46.75 2jpq h GLY 38 CO -0.12 0.75 0.17 -0.57 0.00 0.00 0.00 176.54 176.77 2jpq h ASN 39 N 1.04 0.92 0.38 0.19 -0.73 0.34 0.22 115.58 117.94 2jpq h ASN 39 Ca 0.20 -0.17 -0.01 0.00 1.87 0.00 0.00 56.30 58.20 2jpq h ASN 39 Cb 0.46 -0.24 -0.02 0.00 0.27 0.00 0.00 38.32 38.79 2jpq h ASN 39 CO 0.02 0.87 -0.35 0.40 -0.37 0.00 0.00 177.43 178.00 2jpq h ILE 40 N 0.94 0.29 -0.80 2.57 2.04 -0.61 -0.21 117.51 121.74 2jpq h ILE 40 Ca 0.20 0.00 0.03 0.00 1.00 0.00 0.00 64.86 66.09 2jpq h ILE 40 Cb 0.31 0.29 -0.05 0.00 -0.74 0.00 0.00 36.82 36.63 2jpq h ILE 40 CO -0.00 0.00 0.51 0.00 0.00 0.00 0.00 178.15 178.66 2jpq h ALA 41 N -0.28 1.04 -0.37 1.87 0.00 -0.96 -1.35 119.26 119.21 2jpq h ALA 41 Ca -0.03 -0.03 0.02 0.00 0.00 0.00 0.00 54.91 54.87 2jpq h ALA 41 Cb 0.66 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 18.15 2jpq h ALA 41 CO -0.04 0.33 0.21 1.15 0.00 0.00 0.00 179.25 180.90 2jpq h THR 42 N 1.00 1.02 -0.93 0.00 2.02 -0.36 0.23 112.91 115.88 2jpq h THR 42 Ca 0.32 -0.14 0.01 0.00 0.77 0.00 0.00 66.41 67.36 2jpq h THR 42 Cb 0.00 0.56 -0.05 0.00 -1.74 0.00 0.00 68.15 66.92 2jpq h THR 42 CO -0.11 0.08 0.60 -1.13 0.37 0.00 0.00 175.52 175.33 2jpq h ASN 43 N 0.42 1.08 -0.51 4.18 -1.24 -0.48 0.19 115.58 119.21 2jpq h ASN 43 Ca 0.15 -0.04 -0.02 0.00 0.71 0.00 0.00 56.30 57.10 2jpq h ASN 43 Cb 0.03 -0.27 -0.02 0.00 0.73 0.00 0.00 38.32 38.79 2jpq h ASN 43 CO -0.09 0.80 0.23 0.58 -1.29 0.00 0.00 177.43 177.66 2jpq h VAL 44 N 1.27 1.21 0.00 2.57 2.07 -0.47 -0.44 116.25 122.45 2jpq h VAL 44 Ca 0.34 -0.61 -0.01 0.00 0.82 0.00 0.00 66.70 67.24 2jpq h VAL 44 Cb -0.12 0.65 -0.00 0.00 -1.52 0.00 0.00 31.29 30.30 2jpq h VAL 44 CO -0.07 0.24 -0.04 -0.07 0.02 0.00 0.00 177.57 177.64 2jpq h LEU 45 N 0.69 0.00 0.00 2.57 3.38 0.53 0.20 115.31 122.68 2jpq h LEU 45 Ca 0.17 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 58.11 2jpq h LEU 45 Cb 0.16 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 2jpq h LEU 45 CO -0.02 0.04 -0.26 0.78 0.09 0.00 0.00 178.44 179.07 2jpq h ASN 46 N 0.00 0.00 0.00 -0.43 -0.26 0.11 -3.44 115.58 111.57 2jpq h ASN 46 Ca -0.00 -0.49 0.00 0.00 -0.56 0.00 0.00 56.30 55.25 2jpq h ASN 46 Cb 0.36 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 37.62 2jpq h ASN 46 CO 0.01 0.89 0.00 0.00 -1.06 0.00 0.00 177.43 177.27 2jpq n GLN 47 N -4.64 4.67 -0.75 0.81 6.02 -0.25 -4.79 117.38 118.46 2jpq n GLN 47 Ca -0.10 -0.10 0.06 0.00 -0.01 0.00 0.00 57.00 56.85 2jpq n GLN 47 Cb 0.34 -0.56 0.13 0.00 1.02 0.00 0.00 30.24 31.17 2jpq n GLN 47 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 2jpq n ARG 48 N -0.70 1.00 -3.88 -1.09 1.74 0.64 -5.04 116.66 109.33 2jpq n ARG 48 Ca 0.00 -2.67 -0.09 0.00 -0.77 0.00 0.00 57.85 54.31 2jpq n ARG 48 Cb 0.01 -1.09 -0.05 0.00 -1.02 0.00 0.00 32.46 30.32 2jpq n ARG 48 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 2jpq s VAL 49 N -2.07 0.02 0.37 1.55 0.11 -0.85 -4.85 120.40 114.68 2jpq s VAL 49 Ca 0.33 -1.12 -0.06 0.00 -2.93 0.00 0.00 61.98 58.21 2jpq s VAL 49 Cb 0.33 -1.89 -0.05 0.00 -1.53 0.00 0.00 36.38 33.24 2jpq s VAL 49 CO -0.08 -0.09 0.67 0.00 -3.33 0.00 0.00 175.10 172.27 2jpq s ALA 50 N -3.94 3.51 0.09 1.54 0.00 -1.26 -4.94 121.76 116.75 2jpq s ALA 50 Ca 0.15 -0.50 -0.27 0.00 0.00 0.00 0.00 51.96 51.34 2jpq s ALA 50 Cb -0.01 -2.45 -0.14 0.00 0.00 0.00 0.00 23.12 20.52 2jpq s ALA 50 CO 0.03 -0.00 1.67 0.00 0.00 0.00 0.00 175.76 177.46 2jpq h ALA 51 N 1.10 -0.40 0.00 0.00 0.00 -2.00 -1.02 119.26 116.94 2jpq h ALA 51 Ca -0.48 -0.07 -0.04 0.00 0.00 0.00 0.00 54.91 54.32 2jpq h ALA 51 Cb 1.20 0.23 -0.01 0.00 0.00 0.00 0.00 17.79 19.21 2jpq h ALA 51 CO 0.64 -0.74 -0.20 0.77 0.00 0.00 0.00 179.25 179.72 2jpq h SER 52 N -0.42 0.00 1.36 0.00 0.02 -2.03 -2.61 113.55 109.87 2jpq h SER 52 Ca -0.02 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.93 2jpq h SER 52 Cb 0.37 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.91 2jpq h SER 52 CO -0.00 0.20 -0.19 -0.61 -1.14 0.00 0.00 176.83 175.09 2jpq h GLN 53 N 0.00 0.00 0.55 3.45 5.75 -1.76 -3.35 115.11 119.74 2jpq h GLN 53 Ca -0.00 0.00 -0.02 0.00 -0.15 0.00 0.00 58.65 58.48 2jpq h GLN 53 Cb 0.40 0.00 -0.01 0.00 1.07 0.00 0.00 27.48 28.95 2jpq h GLN 53 CO 0.03 0.00 -0.35 0.00 -2.65 0.00 0.00 178.83 175.85 2jpq h ARG 54 N 0.00 -0.83 -0.57 1.69 3.08 -0.80 0.41 114.38 117.36 2jpq h ARG 54 Ca 0.00 0.06 -0.09 0.00 0.07 0.00 0.00 59.98 60.02 2jpq h ARG 54 Cb 0.77 0.19 -0.02 0.00 0.08 0.00 0.00 29.97 30.99 2jpq h ARG 54 CO 0.00 -0.55 0.01 -0.22 -1.07 0.00 0.00 179.97 178.14 2jpq h LYS 55 N -0.86 0.98 -0.05 0.04 1.63 -1.76 -1.53 116.57 115.02 2jpq h LYS 55 Ca -0.06 -0.29 -0.01 0.00 -0.85 0.00 0.00 60.65 59.44 2jpq h LYS 55 Cb 0.71 -0.10 -0.00 0.00 -0.60 0.00 0.00 32.23 32.24 2jpq h LYS 55 CO 0.05 0.96 -0.00 1.25 -3.45 0.00 0.00 179.45 178.26 2jpq h LEU 56 N 0.90 0.09 -0.59 5.20 6.46 -1.64 -0.30 115.31 125.43 2jpq h LEU 56 Ca 0.17 -0.31 -0.15 0.00 -0.12 0.00 0.00 57.88 57.46 2jpq h LEU 56 Cb 0.51 -0.02 -0.02 0.00 -0.73 0.00 0.00 40.66 40.40 2jpq h LEU 56 CO 0.02 0.38 -0.69 -0.29 -0.62 0.00 0.00 178.44 177.24 2jpq h ILE 57 N -0.21 1.46 -0.03 4.05 2.10 -0.18 -1.06 117.51 123.66 2jpq h ILE 57 Ca 0.01 -2.28 -0.15 0.00 1.08 0.00 0.00 64.86 63.53 2jpq h ILE 57 Cb 0.34 2.22 -0.02 0.00 -1.09 0.00 0.00 36.82 38.27 2jpq h ILE 57 CO 0.00 0.66 -0.66 0.00 -1.08 0.00 0.00 178.15 177.07 2jpq h ALA 58 N 1.23 0.84 -0.35 0.18 0.00 -1.24 -0.91 119.26 119.01 2jpq h ALA 58 Ca -0.01 -0.59 -0.16 0.00 0.00 0.00 0.00 54.91 54.15 2jpq h ALA 58 Cb 1.22 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.91 2jpq h ALA 58 CO 0.10 0.79 -0.41 1.49 0.00 0.00 0.00 179.25 181.22 2jpq h GLU 59 N 0.08 0.87 -0.62 0.00 4.81 -0.70 0.45 114.58 119.47 2jpq h GLU 59 Ca -0.01 -0.47 0.01 0.00 -0.13 0.00 0.00 59.36 58.76 2jpq h GLU 59 Cb 1.18 0.02 -0.03 0.00 0.63 0.00 0.00 28.75 30.55 2jpq h GLU 59 CO 0.09 1.11 0.40 0.87 -0.73 0.00 0.00 179.01 180.76 2jpq h LYS 60 N 0.70 0.80 0.20 1.92 1.57 -1.02 0.17 116.57 120.91 2jpq h LYS 60 Ca 0.05 -0.05 0.01 0.00 -1.87 0.00 0.00 60.65 58.79 2jpq h LYS 60 Cb 0.99 -0.18 -0.02 0.00 0.08 0.00 0.00 32.23 33.10 2jpq h LYS 60 CO 0.10 0.53 -0.22 0.35 -0.57 0.00 0.00 179.45 179.63 2jpq h PHE 61 N 0.82 -0.58 -0.71 -1.35 3.57 -0.88 0.12 116.94 117.93 2jpq h PHE 61 Ca 0.23 0.01 0.01 0.00 3.53 0.00 0.00 57.97 61.75 2jpq h PHE 61 Cb -0.08 0.23 -0.04 0.00 2.79 0.00 0.00 35.95 38.85 2jpq h PHE 61 CO -0.03 -0.32 0.47 0.00 -2.23 0.00 0.00 178.31 176.19 2jpq h ALA 62 N 0.27 0.91 -0.32 2.41 0.00 -0.70 0.11 119.26 121.94 2jpq h ALA 62 Ca 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.87 2jpq h ALA 62 Cb 0.44 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.94 2jpq h ALA 62 CO -0.07 0.29 0.21 0.37 0.00 0.00 0.00 179.25 180.05 2jpq h GLN 63 N 0.94 0.43 -0.61 0.00 5.75 -0.38 0.26 115.11 121.50 2jpq h GLN 63 Ca 0.27 -0.03 -0.07 0.00 -0.15 0.00 0.00 58.65 58.67 2jpq h GLN 63 Cb -0.07 -0.09 -0.03 0.00 1.07 0.00 0.00 27.48 28.36 2jpq h GLN 63 CO -0.07 0.30 0.09 0.00 -2.65 0.00 0.00 178.83 176.50 2jpq h ALA 64 N 1.10 1.00 -0.48 3.38 0.00 -0.35 -0.70 119.26 123.22 2jpq h ALA 64 Ca 0.12 -0.26 -0.11 0.00 0.00 0.00 0.00 54.91 54.66 2jpq h ALA 64 Cb -0.03 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.51 2jpq h ALA 64 CO -0.02 0.63 -0.14 1.25 0.00 0.00 0.00 179.25 180.97 2jpq h LEU 65 N 0.94 0.91 -1.37 0.00 5.85 -0.35 -0.61 115.31 120.68 2jpq h LEU 65 Ca 0.19 -0.30 -0.06 0.00 0.84 0.00 0.00 57.88 58.54 2jpq h LEU 65 Cb 0.42 -0.25 -0.01 0.00 0.37 0.00 0.00 40.66 41.19 2jpq h LEU 65 CO 0.01 1.04 -0.31 0.24 -0.34 0.00 0.00 178.44 179.09 2jpq h MET 66 N 0.80 0.00 -0.09 1.25 2.86 -0.17 0.61 114.93 120.19 2jpq h MET 66 Ca 0.12 0.00 -0.05 0.00 -2.06 0.00 0.00 59.70 57.72 2jpq h MET 66 Cb 0.67 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.33 2jpq h MET 66 CO 0.05 0.31 -0.13 1.03 1.06 0.00 0.00 176.91 179.23 2jpq h SER 67 N 0.00 0.27 0.32 1.22 0.87 -0.41 -3.18 113.55 112.63 2jpq h SER 67 Ca -0.00 -0.53 0.00 0.00 -1.23 0.00 0.00 61.79 60.03 2jpq h SER 67 Cb 0.61 -0.08 0.00 0.00 -0.44 0.00 0.00 62.40 62.49 2jpq h SER 67 CO 0.04 0.74 -0.08 -1.20 -0.53 0.00 0.00 176.83 175.81 2jpq n SER 68 N -4.62 0.43 -4.58 6.23 7.64 -0.30 -4.75 113.62 113.67 2jpq n SER 68 Ca -0.07 -0.64 -0.40 0.00 1.01 0.00 0.00 58.87 58.77 2jpq n SER 68 Cb 0.36 -0.08 -0.03 0.00 -1.01 0.00 0.00 64.21 63.45 2jpq n SER 68 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 2jpq s LEU 69 N -2.40 3.42 -0.05 -3.43 2.96 0.19 -4.92 118.68 114.45 2jpq s LEU 69 Ca 0.32 1.32 -0.30 0.00 -0.22 0.00 0.00 54.13 55.25 2jpq s LEU 69 Cb 0.20 -3.06 -0.05 0.00 0.50 0.00 0.00 46.19 43.78 2jpq s LEU 69 CO 0.45 -2.28 1.57 -1.61 -1.32 0.00 0.00 176.35 173.17 2jpq s GLU 70 N 6.95 4.20 -1.00 1.98 2.02 -1.26 -4.95 118.70 126.64 2jpq s GLU 70 Ca 0.92 2.11 -0.08 0.00 0.02 0.00 0.00 54.97 57.94 2jpq s GLU 70 Cb -0.23 -3.87 0.25 0.00 0.10 0.00 0.00 34.13 30.38 2jpq s GLU 70 CO 0.30 -0.78 0.96 0.99 0.02 0.00 0.00 175.26 176.75 2jpq s THR 71 N 3.62 5.46 -0.21 3.63 2.01 -1.26 -5.05 115.64 123.84 2jpq s THR 71 Ca 0.70 -3.39 -0.29 0.00 0.31 0.00 0.00 61.69 59.01 2jpq s THR 71 Cb -0.32 -4.32 -0.01 0.00 0.01 0.00 0.00 72.50 67.86 2jpq s THR 71 CO 0.28 -1.13 1.25 -2.84 -0.69 0.00 0.00 174.62 171.49 2jpq s PRO 72 N -1.05 4.14 -0.11 4.92 0.02 -1.26 -4.87 135.00 136.78 2jpq s PRO 72 Ca 0.28 1.51 0.16 0.00 0.02 0.00 0.00 61.00 62.97 2jpq s PRO 72 Cb -0.10 -3.79 0.60 0.00 0.02 0.00 0.00 34.50 31.23 2jpq s PRO 72 CO -0.09 -0.83 1.51 1.63 -0.33 0.00 0.00 177.00 178.90 2jpq n LYS 73 N 6.80 3.43 -3.78 5.54 5.02 -1.26 -4.81 118.16 129.10 2jpq n LYS 73 Ca 0.14 -2.72 -0.35 0.00 -2.02 0.00 0.00 58.31 53.36 2jpq n LYS 73 Cb 0.45 -1.77 -0.11 0.00 -0.02 0.00 0.00 35.03 33.58 2jpq n LYS 73 CO 0.00 0.00 0.00 -0.08 -0.52 0.00 0.00 177.40 176.80 2jpq s THR 74 N -1.93 3.35 -0.29 -0.18 -1.32 -1.26 -4.88 115.64 109.14 2jpq s THR 74 Ca 0.44 -2.66 0.18 0.00 -1.21 0.00 0.00 61.69 58.43 2jpq s THR 74 Cb 0.29 -3.25 0.49 0.00 -1.51 0.00 0.00 72.50 68.52 2jpq s THR 74 CO 0.19 -0.79 1.10 1.57 -2.21 0.00 0.00 174.62 174.48 2jpq n HIS 75 N 3.87 1.69 0.00 9.09 -0.00 -1.26 -4.93 115.22 123.68 2jpq n HIS 75 Ca 0.04 -2.33 0.00 0.00 -0.00 0.00 0.00 57.72 55.43 2jpq n HIS 75 Cb 0.39 -0.27 0.00 0.00 -0.00 0.00 0.00 29.99 30.11 2jpq n HIS 75 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 2jpq n LEU 76 N -0.53 0.00 0.00 0.27 4.77 -1.26 -5.14 117.00 115.11 2jpq n LEU 76 Ca 0.17 0.00 -0.11 0.00 -0.03 0.00 0.00 56.01 56.04 2jpq n LEU 76 Cb 0.83 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.92 2jpq n LEU 76 CO 0.19 -0.03 0.04 -0.62 -1.33 0.00 0.00 177.39 175.64 2jpq n GLU 77 N -1.10 1.10 -3.94 3.23 1.02 -1.26 -5.10 120.64 114.58 2jpq n GLU 77 Ca 0.00 -1.52 -0.30 0.00 -0.02 0.00 0.00 57.16 55.32 2jpq n GLU 77 Cb 0.00 0.14 -0.14 0.00 -0.02 0.00 0.00 31.44 31.42 2jpq n GLU 77 CO 0.00 0.00 0.00 -1.01 1.18 0.00 0.00 177.13 177.30 2jpq s HIS 78 N -1.15 3.18 -0.28 -0.32 3.76 -1.26 -5.04 115.29 114.19 2jpq s HIS 78 Ca 0.15 -3.18 -0.22 0.00 -0.15 0.00 0.00 55.06 51.66 2jpq s HIS 78 Cb -0.01 -2.80 0.09 0.00 1.11 0.00 0.00 32.58 30.96 2jpq s HIS 78 CO 0.10 -0.73 0.80 -3.38 -0.85 0.00 0.00 174.74 170.67 2jpq s HIS 79 N -0.34 -0.77 0.16 1.40 -3.43 -1.26 -5.05 115.29 105.99 2jpq s HIS 79 Ca 0.17 1.75 0.02 0.00 -0.80 0.00 0.00 55.06 56.21 2jpq s HIS 79 Cb -0.25 0.38 -0.03 0.00 -1.43 0.00 0.00 32.58 31.26 2jpq s HIS 79 CO -0.01 -0.38 1.36 1.25 -2.00 0.00 0.00 174.74 174.97 2jpq h HIS 80 N 5.41 0.29 -0.57 0.38 2.76 -2.06 -3.45 115.15 117.91 2jpq h HIS 80 Ca -0.29 -0.16 -0.55 0.00 -2.20 0.00 0.00 60.37 57.17 2jpq h HIS 80 Cb 1.18 -0.03 -0.01 0.00 1.55 0.00 0.00 27.41 30.10 2jpq h HIS 80 CO 0.27 0.99 -0.19 -3.38 -1.30 0.00 0.00 177.93 174.31 2jpq s HIS 81 N -3.16 1.39 0.42 5.26 0.00 -1.26 -5.09 115.29 112.85 2jpq s HIS 81 Ca -0.03 -0.83 -0.24 0.00 -3.00 0.00 0.00 55.06 50.97 2jpq s HIS 81 Cb 0.10 -2.02 -0.08 0.00 -4.00 0.00 0.00 32.58 26.57 2jpq s HIS 81 CO 0.83 -0.85 1.13 -1.01 -1.00 0.00 0.00 174.74 173.84 2jpq s HIS 82 N -2.76 3.06 -2.01 0.38 0.09 -1.26 -5.12 115.29 107.67 2jpq s HIS 82 Ca 0.46 1.58 0.32 0.00 -0.00 0.00 0.00 55.06 57.42 2jpq s HIS 82 Cb -0.04 -3.29 1.89 0.00 -0.00 0.00 0.00 32.58 31.14 2jpq s HIS 82 CO 0.29 -1.15 2.22 -2.39 -0.00 0.00 0.00 174.74 173.70