#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 2.94 0.00 0.03 0.02 -1.26 -4.79 135.00 131.94 2jpq s PRO 2 Ca 0.00 -0.40 0.29 0.00 0.02 0.00 0.00 61.00 60.91 2jpq s PRO 2 Cb 0.00 -4.96 1.38 0.00 0.02 0.00 0.00 34.50 30.94 2jpq s PRO 2 CO 0.00 -2.81 1.98 0.44 -0.33 0.00 0.00 177.00 176.28 2jpq n ILE 3 N 7.33 0.05 -2.04 2.83 -0.00 -1.26 -4.98 119.36 121.29 2jpq n ILE 3 Ca 0.31 0.01 -0.03 0.00 -0.00 0.00 0.00 62.75 63.05 2jpq n ILE 3 Cb 0.49 -0.53 -0.02 0.00 -0.00 0.00 0.00 39.64 39.58 2jpq n ILE 3 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.55 176.96 2jpq n THR 4 N -1.36 -7.93 -2.54 7.28 -1.04 -1.26 -5.02 114.28 102.40 2jpq n THR 4 Ca 0.11 1.39 -0.31 0.00 -2.04 0.00 0.00 64.05 63.20 2jpq n THR 4 Cb 0.27 -5.04 -0.02 0.00 -1.82 0.00 0.00 70.33 63.72 2jpq n THR 4 CO 0.00 0.00 0.00 -0.55 -0.64 0.00 0.00 175.07 173.88 2jpq s SER 5 N -0.34 6.49 0.00 8.00 0.15 -1.26 -4.97 113.70 121.77 2jpq s SER 5 Ca -0.14 1.31 0.23 0.00 0.70 0.00 0.00 55.95 58.04 2jpq s SER 5 Cb 0.01 -2.40 0.06 0.00 -1.71 0.00 0.00 66.02 61.98 2jpq s SER 5 CO 0.40 -0.54 1.09 2.29 1.20 0.00 0.00 173.24 177.68 2jpq n LYS 6 N -1.68 0.03 0.00 5.44 0.00 -1.26 -5.05 118.16 115.64 2jpq n LYS 6 Ca 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.35 2jpq n LYS 6 Cb 0.54 -1.51 0.00 0.00 -0.00 0.00 0.00 35.03 34.06 2jpq n LYS 6 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.40 178.06 2jpq n TYR 7 N -1.54 -0.16 -3.23 5.58 4.01 -1.26 -4.59 117.16 115.97 2jpq n TYR 7 Ca 0.04 0.00 -0.36 0.00 -0.16 0.00 0.00 57.90 57.42 2jpq n TYR 7 Cb 0.34 0.08 -0.06 0.00 -0.31 0.00 0.00 39.34 39.39 2jpq n TYR 7 CO 0.00 0.00 0.00 0.95 -0.46 0.00 0.00 176.86 177.35 2jpq s THR 8 N 0.00 4.70 0.47 -0.72 -4.23 -1.26 -4.97 115.64 109.64 2jpq s THR 8 Ca 0.00 1.11 0.16 0.00 -1.18 0.00 0.00 61.69 61.77 2jpq s THR 8 Cb 0.00 -3.82 0.22 0.00 1.34 0.00 0.00 72.50 70.23 2jpq s THR 8 CO 0.00 0.29 2.05 -2.24 -0.54 0.00 0.00 174.62 174.17 2jpq h ASP 9 N 3.67 0.00 -0.06 3.99 2.03 -2.01 -2.45 116.42 121.61 2jpq h ASP 9 Ca -0.48 0.00 -0.01 0.00 -0.73 0.00 0.00 57.03 55.81 2jpq h ASP 9 Cb 1.20 0.00 -0.00 0.00 -0.83 0.00 0.00 39.33 39.69 2jpq h ASP 9 CO 0.65 0.12 -0.00 -0.33 -1.03 0.00 0.00 179.24 178.65 2jpq h GLU 10 N 0.00 0.10 0.64 4.15 5.08 -1.96 -2.09 114.58 120.50 2jpq h GLU 10 Ca -0.00 -0.03 -0.03 0.00 -1.00 0.00 0.00 59.36 58.30 2jpq h GLU 10 Cb 0.22 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 29.46 2jpq h GLU 10 CO 0.02 0.39 -0.36 0.37 -1.00 0.00 0.00 179.01 178.43 2jpq h GLN 11 N -0.20 -0.89 -0.38 2.33 4.15 -1.85 -1.68 115.11 116.57 2jpq h GLN 11 Ca 0.02 0.06 -0.01 0.00 0.77 0.00 0.00 58.65 59.49 2jpq h GLN 11 Cb 0.34 0.20 -0.02 0.00 0.21 0.00 0.00 27.48 28.22 2jpq h GLN 11 CO 0.00 -0.60 0.21 0.28 -1.93 0.00 0.00 178.83 176.80 2jpq h VAL 12 N -0.93 1.14 -0.93 2.39 2.07 -1.57 -2.16 116.25 116.26 2jpq h VAL 12 Ca -0.08 -0.36 -0.00 0.00 0.82 0.00 0.00 66.70 67.07 2jpq h VAL 12 Cb 0.74 0.69 -0.05 0.00 -1.52 0.00 0.00 31.29 31.15 2jpq h VAL 12 CO 0.10 0.15 0.58 -0.08 0.02 0.00 0.00 177.57 178.34 2jpq h GLU 13 N 0.49 1.25 -0.02 1.57 4.57 -1.29 0.31 114.58 121.47 2jpq h GLU 13 Ca 0.14 -0.10 -0.23 0.00 -1.18 0.00 0.00 59.36 57.99 2jpq h GLU 13 Cb 0.05 -0.27 0.01 0.00 -0.16 0.00 0.00 28.75 28.37 2jpq h GLU 13 CO -0.02 0.86 -0.92 0.87 -1.18 0.00 0.00 179.01 178.61 2jpq h LYS 14 N 1.27 0.48 -0.21 1.92 1.79 -1.12 0.15 116.57 120.85 2jpq h LYS 14 Ca 0.34 -0.49 -0.04 0.00 -2.18 0.00 0.00 60.65 58.27 2jpq h LYS 14 Cb -0.09 0.13 -0.01 0.00 -1.58 0.00 0.00 32.23 30.69 2jpq h LYS 14 CO -0.07 1.13 -0.04 0.82 -1.08 0.00 0.00 179.45 180.22 2jpq h ILE 15 N 0.28 1.28 -0.60 1.86 2.04 -1.14 -2.45 117.51 118.77 2jpq h ILE 15 Ca -0.08 -1.01 0.00 0.00 1.00 0.00 0.00 64.86 64.77 2jpq h ILE 15 Cb 1.56 1.52 -0.03 0.00 -0.74 0.00 0.00 36.82 39.12 2jpq h ILE 15 CO 0.17 0.31 0.39 -0.07 0.00 0.00 0.00 178.15 178.95 2jpq h LEU 16 N 0.14 0.70 0.17 1.44 3.38 -0.91 -0.39 115.31 119.83 2jpq h LEU 16 Ca 0.05 -0.02 0.01 0.00 0.09 0.00 0.00 57.88 58.01 2jpq h LEU 16 Cb 0.49 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 41.04 2jpq h LEU 16 CO 0.02 0.51 -0.24 0.00 0.09 0.00 0.00 178.44 178.83 2jpq h ALA 17 N 1.61 -0.44 -0.29 1.53 0.00 -0.45 0.22 119.26 121.44 2jpq h ALA 17 Ca 0.22 -0.05 -0.07 0.00 0.00 0.00 0.00 54.91 55.00 2jpq h ALA 17 Cb -0.08 0.36 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 2jpq h ALA 17 CO -0.05 -0.79 -0.10 0.93 0.00 0.00 0.00 179.25 179.25 2jpq h GLU 18 N -0.47 0.58 0.07 0.00 5.08 -1.12 -0.28 114.58 118.44 2jpq h GLU 18 Ca 0.01 -0.24 0.00 0.00 -1.00 0.00 0.00 59.36 58.14 2jpq h GLU 18 Cb 0.46 -0.03 -0.00 0.00 0.50 0.00 0.00 28.75 29.68 2jpq h GLU 18 CO -0.10 0.80 -0.06 0.28 -1.00 0.00 0.00 179.01 178.93 2jpq h VAL 19 N 0.34 0.87 -0.11 3.13 2.07 -0.95 -0.65 116.25 120.94 2jpq h VAL 19 Ca 0.07 0.00 -0.09 0.00 0.82 0.00 0.00 66.70 67.50 2jpq h VAL 19 Cb 0.60 0.87 -0.01 0.00 -1.52 0.00 0.00 31.29 31.23 2jpq h VAL 19 CO 0.04 0.00 -0.34 0.00 0.02 0.00 0.00 177.57 177.29 2jpq h ALA 20 N 0.79 1.22 -0.57 1.67 0.00 -0.57 -2.53 119.26 119.28 2jpq h ALA 20 Ca 0.00 -0.36 -0.05 0.00 0.00 0.00 0.00 54.91 54.50 2jpq h ALA 20 Cb 0.13 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 2jpq h ALA 20 CO -0.01 0.53 0.15 1.25 0.00 0.00 0.00 179.25 181.17 2jpq h LEU 21 N 0.20 0.86 -0.58 0.00 6.46 -0.65 0.11 115.31 121.71 2jpq h LEU 21 Ca 0.02 -0.23 0.03 0.00 -0.12 0.00 0.00 57.88 57.58 2jpq h LEU 21 Cb 0.70 -0.23 -0.04 0.00 -0.73 0.00 0.00 40.66 40.36 2jpq h LEU 21 CO 0.05 0.86 0.36 0.58 -0.62 0.00 0.00 178.44 179.67 2jpq h VAL 22 N 0.81 1.07 -0.56 1.05 2.07 -0.76 0.65 116.25 120.58 2jpq h VAL 22 Ca 0.18 -0.24 -0.03 0.00 0.82 0.00 0.00 66.70 67.43 2jpq h VAL 22 Cb 0.33 0.30 -0.03 0.00 -1.52 0.00 0.00 31.29 30.38 2jpq h VAL 22 CO -0.00 0.13 0.25 -0.07 0.02 0.00 0.00 177.57 177.89 2jpq h LEU 23 N 0.70 0.75 -0.16 2.57 3.38 -1.05 -0.53 115.31 120.97 2jpq h LEU 23 Ca 0.23 -0.15 -0.04 0.00 0.09 0.00 0.00 57.88 58.01 2jpq h LEU 23 Cb 0.02 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 40.57 2jpq h LEU 23 CO -0.10 0.70 -0.06 -0.08 0.09 0.00 0.00 178.44 178.99 2jpq h GLU 24 N 0.76 0.32 -0.29 1.13 4.57 -0.22 0.28 114.58 121.13 2jpq h GLU 24 Ca 0.19 -0.13 -0.07 0.00 -1.18 0.00 0.00 59.36 58.16 2jpq h GLU 24 Cb 0.16 -0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 28.72 2jpq h GLU 24 CO -0.02 0.62 -0.13 -0.22 -1.18 0.00 0.00 179.01 178.08 2jpq h LYS 25 N 0.01 0.50 -0.31 1.92 3.64 0.41 -1.30 116.57 121.43 2jpq h LYS 25 Ca 0.04 -0.14 0.00 0.00 -1.27 0.00 0.00 60.65 59.27 2jpq h LYS 25 Cb 0.52 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 32.28 2jpq h LYS 25 CO 0.02 0.62 0.00 0.72 -2.27 0.00 0.00 179.45 178.54 2jpq n HIS 26 N -4.20 0.41 -3.63 1.91 8.25 -0.22 -4.93 115.22 112.81 2jpq n HIS 26 Ca 0.01 -0.21 -0.22 0.00 -0.26 0.00 0.00 57.72 57.04 2jpq n HIS 26 Cb 0.33 0.00 0.06 0.00 1.12 0.00 0.00 29.99 31.49 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 0.63 -1.78 -2.23 -1.41 0.00 -0.49 -4.92 120.51 110.30 2jpq n ALA 27 Ca 0.15 0.02 -0.42 0.00 0.00 0.00 0.00 53.44 53.19 2jpq n ALA 27 Cb 0.36 -3.11 -0.03 0.00 0.00 0.00 0.00 19.45 16.68 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 -3.45 3.59 0.86 0.00 0.00 0.95 -5.01 121.76 118.70 2jpq s ALA 28 Ca 0.20 0.83 -0.11 0.00 0.00 0.00 0.00 51.96 52.89 2jpq s ALA 28 Cb -0.10 -3.61 0.11 0.00 0.00 0.00 0.00 23.12 19.52 2jpq s ALA 28 CO 0.77 -0.99 1.10 -1.12 0.00 0.00 0.00 175.76 175.53 2jpq s SER 29 N 2.03 3.72 0.16 0.00 0.01 -1.26 -4.70 113.70 113.66 2jpq s SER 29 Ca 0.64 1.77 -0.17 0.00 1.31 0.00 0.00 55.95 59.49 2jpq s SER 29 Cb -0.30 -2.41 0.09 0.00 0.21 0.00 0.00 66.02 63.61 2jpq s SER 29 CO 0.25 -2.52 1.68 -0.65 0.41 0.00 0.00 173.24 172.40 2jpq h PRO 30 N -1.47 0.02 -0.18 12.44 0.11 -1.98 0.32 132.00 141.25 2jpq h PRO 30 Ca -0.46 -0.00 -0.16 0.00 0.11 0.00 0.00 66.00 65.48 2jpq h PRO 30 Cb 1.26 -0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.36 2jpq h PRO 30 CO 0.51 0.01 -0.56 1.05 -0.21 0.00 0.00 178.00 178.79 2jpq h GLU 31 N 0.02 0.55 -0.31 1.05 -0.00 -1.98 0.02 114.58 113.92 2jpq h GLU 31 Ca 0.19 -0.35 0.01 0.00 -0.00 0.00 0.00 59.36 59.21 2jpq h GLU 31 Cb 0.28 0.04 -0.02 0.00 -0.00 0.00 0.00 28.75 29.05 2jpq h GLU 31 CO -0.38 0.96 0.18 1.25 -0.00 0.00 0.00 179.01 181.02 2jpq h LEU 32 N 0.42 0.29 -0.25 3.06 5.85 -1.83 0.76 115.31 123.61 2jpq h LEU 32 Ca 0.00 0.00 0.04 0.00 0.84 0.00 0.00 57.88 58.77 2jpq h LEU 32 Cb 1.11 -0.06 -0.04 0.00 0.37 0.00 0.00 40.66 42.04 2jpq h LEU 32 CO 0.11 0.21 0.01 0.74 -0.34 0.00 0.00 178.44 179.17 2jpq h THR 33 N 0.37 0.83 -0.14 1.05 2.02 -0.02 -1.09 112.91 115.93 2jpq h THR 33 Ca 0.12 -0.03 -0.12 0.00 0.77 0.00 0.00 66.41 67.15 2jpq h THR 33 Cb 0.00 0.73 -0.01 0.00 -1.74 0.00 0.00 68.15 67.14 2jpq h THR 33 CO -0.06 0.02 -0.44 0.25 0.37 0.00 0.00 175.52 175.66 2jpq h LEU 34 N 0.09 0.36 -0.71 2.58 5.85 -0.79 -1.83 115.31 120.86 2jpq h LEU 34 Ca 0.12 -0.16 -0.06 0.00 0.84 0.00 0.00 57.88 58.62 2jpq h LEU 34 Cb 0.15 -0.10 -0.03 0.00 0.37 0.00 0.00 40.66 41.05 2jpq h LEU 34 CO -0.19 0.75 0.22 -0.03 -0.34 0.00 0.00 178.44 178.85 2jpq h MET 35 N 0.28 1.10 -0.77 1.25 4.05 -0.52 -1.39 114.93 118.93 2jpq h MET 35 Ca 0.02 -0.24 -0.00 0.00 -0.28 0.00 0.00 59.70 59.20 2jpq h MET 35 Cb 0.88 -0.16 -0.04 0.00 -0.80 0.00 0.00 31.60 31.49 2jpq h MET 35 CO 0.07 0.94 0.46 0.82 0.23 0.00 0.00 176.91 179.44 2jpq h ILE 36 N 1.04 1.22 -0.51 1.77 2.04 -0.72 0.19 117.51 122.54 2jpq h ILE 36 Ca 0.23 -0.48 0.02 0.00 1.00 0.00 0.00 64.86 65.62 2jpq h ILE 36 Cb 0.30 0.14 -0.03 0.00 -0.74 0.00 0.00 36.82 36.49 2jpq h ILE 36 CO -0.01 0.23 0.31 0.00 0.00 0.00 0.00 178.15 178.68 2jpq h ALA 37 N 1.25 0.65 -0.47 1.87 0.00 -0.91 0.94 119.26 122.58 2jpq h ALA 37 Ca 0.28 -0.02 -0.07 0.00 0.00 0.00 0.00 54.91 55.10 2jpq h ALA 37 Cb -0.04 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 2jpq h ALA 37 CO -0.05 0.03 -0.01 0.78 0.00 0.00 0.00 179.25 179.99 2jpq h GLY 38 N 0.62 0.85 1.07 0.00 0.00 -0.75 -2.26 103.07 102.59 2jpq h GLY 38 Ca 0.20 -0.57 -0.06 0.00 0.00 0.00 0.00 47.33 46.90 2jpq h GLY 38 CO -0.08 0.53 0.23 -0.57 0.00 0.00 0.00 176.54 176.65 2jpq h ASN 39 N 0.73 1.09 0.16 0.19 -0.73 0.04 0.17 115.58 117.22 2jpq h ASN 39 Ca 0.14 -0.21 0.01 0.00 1.87 0.00 0.00 56.30 58.11 2jpq h ASN 39 Cb 0.46 -0.29 -0.02 0.00 0.27 0.00 0.00 38.32 38.74 2jpq h ASN 39 CO 0.02 1.02 -0.21 0.40 -0.37 0.00 0.00 177.43 178.29 2jpq h ILE 40 N 1.11 0.54 -0.53 2.57 2.04 -0.49 0.17 117.51 122.92 2jpq h ILE 40 Ca 0.24 0.00 0.03 0.00 1.00 0.00 0.00 64.86 66.13 2jpq h ILE 40 Cb 0.32 0.54 -0.04 0.00 -0.74 0.00 0.00 36.82 36.89 2jpq h ILE 40 CO -0.01 0.00 0.30 0.00 0.00 0.00 0.00 178.15 178.44 2jpq h ALA 41 N 0.34 0.68 -0.26 1.87 0.00 -1.13 -1.50 119.26 119.27 2jpq h ALA 41 Ca 0.01 0.00 0.04 0.00 0.00 0.00 0.00 54.91 54.97 2jpq h ALA 41 Cb 0.42 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 18.05 2jpq h ALA 41 CO -0.09 -0.02 0.01 1.15 0.00 0.00 0.00 179.25 180.31 2jpq h THR 42 N 0.58 0.84 -0.31 0.00 2.02 -0.31 0.13 112.91 115.86 2jpq h THR 42 Ca 0.22 -0.03 0.01 0.00 0.77 0.00 0.00 66.41 67.37 2jpq h THR 42 Cb 0.08 0.73 -0.02 0.00 -1.74 0.00 0.00 68.15 67.20 2jpq h THR 42 CO -0.12 0.02 0.20 -1.13 0.37 0.00 0.00 175.52 174.85 2jpq h ASN 43 N 0.10 0.34 -0.24 4.18 -0.73 -0.27 -0.55 115.58 118.41 2jpq h ASN 43 Ca 0.12 -0.01 -0.01 0.00 1.87 0.00 0.00 56.30 58.28 2jpq h ASN 43 Cb 0.15 -0.08 -0.01 0.00 0.27 0.00 0.00 38.32 38.64 2jpq h ASN 43 CO -0.19 0.25 0.13 0.58 -0.37 0.00 0.00 177.43 177.83 2jpq h VAL 44 N 0.41 1.12 -0.19 2.57 2.07 -0.94 -1.86 116.25 119.43 2jpq h VAL 44 Ca 0.12 -0.32 -0.04 0.00 0.82 0.00 0.00 66.70 67.28 2jpq h VAL 44 Cb -0.04 0.90 -0.01 0.00 -1.52 0.00 0.00 31.29 30.62 2jpq h VAL 44 CO -0.03 0.12 -0.05 -0.07 0.02 0.00 0.00 177.57 177.56 2jpq h LEU 45 N 0.27 0.27 0.12 2.57 3.38 -0.43 0.22 115.31 121.70 2jpq h LEU 45 Ca 0.08 -0.04 -0.25 0.00 0.09 0.00 0.00 57.88 57.76 2jpq h LEU 45 Cb 0.07 -0.07 0.03 0.00 0.09 0.00 0.00 40.66 40.78 2jpq h LEU 45 CO -0.01 0.36 -1.05 0.78 0.09 0.00 0.00 178.44 178.60 2jpq h ASN 46 N 0.28 0.72 0.00 -0.43 2.35 -0.83 -3.41 115.58 114.27 2jpq h ASN 46 Ca 0.06 -0.85 -0.05 0.00 -0.55 0.00 0.00 56.30 54.92 2jpq h ASN 46 Cb 0.27 -0.23 -0.01 0.00 0.05 0.00 0.00 38.32 38.40 2jpq h ASN 46 CO 0.01 1.50 -1.17 0.00 -1.65 0.00 0.00 177.43 176.12 2jpq n GLN 47 N -3.94 2.09 -0.43 0.81 6.02 -0.72 -4.81 117.38 116.40 2jpq n GLN 47 Ca -0.13 0.01 0.08 0.00 -0.01 0.00 0.00 57.00 56.95 2jpq n GLN 47 Cb 0.90 -1.06 0.25 0.00 1.02 0.00 0.00 30.24 31.35 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 -2.31 2.97 -4.15 -1.09 1.74 0.71 -4.96 116.66 109.57 2jpq n ARG 48 Ca -0.05 -2.77 -0.10 0.00 -0.77 0.00 0.00 57.85 54.17 2jpq n ARG 48 Cb 0.57 -1.79 -0.10 0.00 -1.02 0.00 0.00 32.46 30.12 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 -2.63 0.13 0.33 1.55 0.11 -0.87 -4.93 120.40 114.10 2jpq s VAL 49 Ca 0.40 -1.91 -0.26 0.00 -2.93 0.00 0.00 61.98 57.29 2jpq s VAL 49 Cb 0.32 -2.00 -0.10 0.00 -1.53 0.00 0.00 36.38 33.07 2jpq s VAL 49 CO 0.10 -0.51 0.99 0.00 -3.33 0.00 0.00 175.10 172.35 2jpq s ALA 50 N -4.02 3.21 0.18 1.54 0.00 -1.26 -4.91 121.76 116.49 2jpq s ALA 50 Ca 0.23 0.63 -0.13 0.00 0.00 0.00 0.00 51.96 52.68 2jpq s ALA 50 Cb 0.07 -3.23 0.14 0.00 0.00 0.00 0.00 23.12 20.10 2jpq s ALA 50 CO 0.01 0.03 1.77 0.00 0.00 0.00 0.00 175.76 177.56 2jpq h ALA 51 N 3.14 0.60 0.00 0.00 0.00 -1.98 -0.17 119.26 120.85 2jpq h ALA 51 Ca -0.47 0.04 -0.03 0.00 0.00 0.00 0.00 54.91 54.45 2jpq h ALA 51 Cb 1.20 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.97 2jpq h ALA 51 CO 0.65 -0.17 -0.16 0.77 0.00 0.00 0.00 179.25 180.34 2jpq h SER 52 N 0.41 0.00 1.04 0.00 0.02 -2.01 -2.70 113.55 110.31 2jpq h SER 52 Ca 0.22 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.17 2jpq h SER 52 Cb 0.18 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.72 2jpq h SER 52 CO -0.19 0.16 -0.62 -0.61 -1.14 0.00 0.00 176.83 174.43 2jpq h GLN 53 N 0.00 0.00 0.31 3.45 5.75 -1.53 -3.40 115.11 119.70 2jpq h GLN 53 Ca -0.00 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.50 2jpq h GLN 53 Cb 0.29 0.00 -0.03 0.00 1.07 0.00 0.00 27.48 28.80 2jpq h GLN 53 CO 0.02 0.00 -0.46 0.00 -2.65 0.00 0.00 178.83 175.74 2jpq h ARG 54 N 0.00 -0.80 -0.83 1.69 3.08 -0.74 0.40 114.38 117.18 2jpq h ARG 54 Ca 0.00 0.05 -0.03 0.00 0.07 0.00 0.00 59.98 60.07 2jpq h ARG 54 Cb 0.83 0.18 -0.04 0.00 0.08 0.00 0.00 29.97 31.02 2jpq h ARG 54 CO 0.00 -0.53 0.39 -0.22 -1.07 0.00 0.00 179.97 178.54 2jpq h LYS 55 N -0.83 1.21 -0.08 0.04 3.11 -1.77 -0.75 116.57 117.51 2jpq h LYS 55 Ca -0.02 -0.19 -0.03 0.00 -2.81 0.00 0.00 60.65 57.60 2jpq h LYS 55 Cb 0.77 -0.21 -0.00 0.00 -1.00 0.00 0.00 32.23 31.79 2jpq h LYS 55 CO -0.15 0.94 -0.06 1.25 -2.81 0.00 0.00 179.45 178.62 2jpq h LEU 56 N 1.19 0.19 -0.58 5.20 6.46 -1.67 -1.30 115.31 124.80 2jpq h LEU 56 Ca 0.28 -0.45 -0.15 0.00 -0.12 0.00 0.00 57.88 57.45 2jpq h LEU 56 Cb 0.14 -0.05 -0.02 0.00 -0.73 0.00 0.00 40.66 40.00 2jpq h LEU 56 CO -0.03 0.60 -0.71 -0.29 -0.62 0.00 0.00 178.44 177.39 2jpq h ILE 57 N -0.22 1.50 -0.14 4.05 2.10 -0.12 -0.33 117.51 124.36 2jpq h ILE 57 Ca 0.02 -2.39 -0.14 0.00 1.08 0.00 0.00 64.86 63.42 2jpq h ILE 57 Cb 0.53 2.29 -0.01 0.00 -1.09 0.00 0.00 36.82 38.54 2jpq h ILE 57 CO 0.02 0.69 -0.52 0.00 -1.08 0.00 0.00 178.15 177.25 2jpq h ALA 58 N 1.27 0.86 -0.34 0.18 0.00 -1.14 -1.44 119.26 118.65 2jpq h ALA 58 Ca -0.01 -0.49 -0.13 0.00 0.00 0.00 0.00 54.91 54.27 2jpq h ALA 58 Cb 1.25 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.94 2jpq h ALA 58 CO 0.09 0.68 -0.33 1.49 0.00 0.00 0.00 179.25 181.18 2jpq h GLU 59 N 0.29 0.75 -0.52 0.00 4.81 -0.81 -0.01 114.58 119.09 2jpq h GLU 59 Ca 0.01 -0.36 0.05 0.00 -0.13 0.00 0.00 59.36 58.93 2jpq h GLU 59 Cb 1.01 -0.01 -0.05 0.00 0.63 0.00 0.00 28.75 30.34 2jpq h GLU 59 CO 0.09 0.98 0.26 0.87 -0.73 0.00 0.00 179.01 180.47 2jpq h LYS 60 N 0.63 0.48 0.31 1.92 1.57 -0.81 0.28 116.57 120.95 2jpq h LYS 60 Ca 0.07 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.81 2jpq h LYS 60 Cb 0.87 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 33.06 2jpq h LYS 60 CO 0.08 0.32 -0.21 0.35 -0.57 0.00 0.00 179.45 179.42 2jpq h PHE 61 N 0.50 -0.55 -0.32 -1.35 3.57 -0.87 -0.10 116.94 117.82 2jpq h PHE 61 Ca 0.23 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.73 2jpq h PHE 61 Cb 0.15 0.20 -0.02 0.00 2.79 0.00 0.00 35.95 39.08 2jpq h PHE 61 CO -0.11 -0.32 0.21 0.00 -2.23 0.00 0.00 178.31 175.86 2jpq h ALA 62 N 0.15 0.40 -0.49 2.41 0.00 -0.76 0.52 119.26 121.49 2jpq h ALA 62 Ca -0.03 -0.02 -0.12 0.00 0.00 0.00 0.00 54.91 54.74 2jpq h ALA 62 Cb 0.43 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 2jpq h ALA 62 CO 0.01 -0.14 -0.17 0.37 0.00 0.00 0.00 179.25 179.32 2jpq h GLN 63 N 0.42 0.96 -0.29 0.00 5.75 -0.91 0.05 115.11 121.09 2jpq h GLN 63 Ca 0.12 -0.38 -0.05 0.00 -0.15 0.00 0.00 58.65 58.19 2jpq h GLN 63 Cb -0.04 -0.05 -0.02 0.00 1.07 0.00 0.00 27.48 28.44 2jpq h GLN 63 CO -0.03 1.04 -0.04 0.00 -2.65 0.00 0.00 178.83 177.16 2jpq h ALA 64 N 0.96 1.39 -0.31 3.38 0.00 -0.69 -0.07 119.26 123.92 2jpq h ALA 64 Ca 0.12 -0.21 -0.14 0.00 0.00 0.00 0.00 54.91 54.69 2jpq h ALA 64 Cb 0.73 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.38 2jpq h ALA 64 CO 0.06 0.42 -0.35 1.25 0.00 0.00 0.00 179.25 180.63 2jpq h LEU 65 N 0.44 0.84 -0.02 0.00 5.85 -0.37 -2.18 115.31 119.87 2jpq h LEU 65 Ca 0.09 -0.48 0.00 0.00 0.84 0.00 0.00 57.88 58.33 2jpq h LEU 65 Cb 0.35 -0.24 0.00 0.00 0.37 0.00 0.00 40.66 41.14 2jpq h LEU 65 CO 0.01 1.15 0.00 0.23 -0.34 0.00 0.00 178.44 179.50 2jpq n MET 66 N -4.18 0.09 -0.01 1.25 2.81 -0.04 -0.52 117.12 116.52 2jpq n MET 66 Ca -0.04 0.09 0.01 0.00 -1.81 0.00 0.00 57.70 55.95 2jpq n MET 66 Cb 0.51 -1.60 -0.12 0.00 -0.71 0.00 0.00 33.22 31.30 2jpq n MET 66 CO 0.00 0.00 0.00 -1.13 1.51 0.00 0.00 175.97 176.35 2jpq n SER 67 N -1.76 0.47 0.03 7.83 3.41 -0.08 -4.13 113.62 119.39 2jpq n SER 67 Ca 0.06 0.20 0.01 0.00 -0.26 0.00 0.00 58.87 58.88 2jpq n SER 67 Cb 0.36 0.77 -0.09 0.00 -0.26 0.00 0.00 64.21 64.99 2jpq n SER 67 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 2jpq n SER 68 N -2.71 0.79 -4.72 4.04 3.41 -0.83 -4.90 113.62 108.70 2jpq n SER 68 Ca -0.14 0.34 -0.42 0.00 -0.26 0.00 0.00 58.87 58.39 2jpq n SER 68 Cb 0.84 0.29 -0.03 0.00 -0.26 0.00 0.00 64.21 65.05 2jpq n SER 68 CO 0.00 0.00 0.00 -0.11 -0.16 0.00 0.00 175.04 174.77 2jpq n LEU 69 N -2.85 4.03 -4.40 1.04 7.94 0.32 -4.93 117.00 118.16 2jpq n LEU 69 Ca -0.10 1.09 -0.45 0.00 -1.11 0.00 0.00 56.01 55.44 2jpq n LEU 69 Cb 0.83 -1.57 -0.00 0.00 0.53 0.00 0.00 43.42 43.21 2jpq n LEU 69 CO 0.43 0.13 1.05 -1.61 -1.11 0.00 0.00 177.39 176.28 2jpq s GLU 70 N 0.65 4.12 0.75 1.96 2.02 -1.26 -4.94 118.70 122.00 2jpq s GLU 70 Ca 0.72 -2.88 -0.03 0.00 0.02 0.00 0.00 54.97 52.80 2jpq s GLU 70 Cb -0.52 -4.79 0.13 0.00 0.10 0.00 0.00 34.13 29.06 2jpq s GLU 70 CO 0.38 -1.49 1.03 0.95 0.02 0.00 0.00 175.26 176.15 2jpq s THR 71 N 0.14 2.13 -0.29 3.63 -4.23 -1.26 -4.99 115.64 110.77 2jpq s THR 71 Ca 0.36 -0.51 -0.31 0.00 -1.18 0.00 0.00 61.69 60.05 2jpq s THR 71 Cb -0.07 -2.63 -0.08 0.00 1.34 0.00 0.00 72.50 71.07 2jpq s THR 71 CO -0.04 0.00 2.23 -2.65 -0.54 0.00 0.00 174.62 173.61 2jpq n PRO 72 N -2.95 1.55 -3.63 3.99 -0.02 -1.26 -4.93 135.00 127.75 2jpq n PRO 72 Ca 0.15 0.41 -0.39 0.00 -2.02 0.00 0.00 63.50 61.64 2jpq n PRO 72 Cb 0.60 -2.93 -0.11 0.00 -0.02 0.00 0.00 33.50 31.04 2jpq n PRO 72 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 2jpq s LYS 73 N 6.43 3.38 -0.32 -0.52 1.02 -1.26 -5.05 119.74 123.41 2jpq s LYS 73 Ca 1.05 -0.70 -0.29 0.00 0.02 0.00 0.00 55.97 56.05 2jpq s LYS 73 Cb -0.54 -3.61 0.01 0.00 -0.52 0.00 0.00 37.83 33.17 2jpq s LYS 73 CO 0.40 -0.42 1.13 -0.08 -0.92 0.00 0.00 175.35 175.47 2jpq s THR 74 N 1.64 4.40 -0.35 2.17 -1.32 -1.26 -4.91 115.64 116.01 2jpq s THR 74 Ca 0.05 1.60 -0.01 0.00 -1.21 0.00 0.00 61.69 62.11 2jpq s THR 74 Cb -0.17 -4.37 0.20 0.00 -1.51 0.00 0.00 72.50 66.66 2jpq s THR 74 CO 0.07 -0.51 2.12 1.41 -2.21 0.00 0.00 174.62 175.49 2jpq n HIS 75 N 7.10 1.61 -4.09 9.09 -0.00 -1.26 -4.82 115.22 122.84 2jpq n HIS 75 Ca 0.13 -2.01 -0.32 0.00 -0.00 0.00 0.00 57.72 55.51 2jpq n HIS 75 Cb 0.47 -1.03 -0.16 0.00 -0.00 0.00 0.00 29.99 29.27 2jpq n HIS 75 CO 0.00 0.00 0.00 -1.17 -0.00 0.00 0.00 176.34 175.17 2jpq s LEU 76 N -1.94 2.63 -0.12 2.41 2.96 -1.26 -5.07 118.68 118.29 2jpq s LEU 76 Ca 0.36 -0.95 -0.02 0.00 -0.22 0.00 0.00 54.13 53.30 2jpq s LEU 76 Cb 0.27 -1.48 0.04 0.00 0.50 0.00 0.00 46.19 45.52 2jpq s LEU 76 CO -0.03 -0.08 0.02 -1.83 -1.32 0.00 0.00 176.35 173.11 2jpq s GLU 77 N 1.23 0.59 -0.24 1.98 -1.05 -1.26 -5.11 118.70 114.84 2jpq s GLU 77 Ca -0.01 -0.10 -0.03 0.00 -0.15 0.00 0.00 54.97 54.68 2jpq s GLU 77 Cb -0.16 -1.46 0.08 0.00 -0.44 0.00 0.00 34.13 32.15 2jpq s GLU 77 CO -0.10 -0.45 0.09 -1.58 0.95 0.00 0.00 175.26 174.17 2jpq s HIS 78 N 1.94 0.68 -0.19 4.83 2.46 -1.26 -5.12 115.29 118.63 2jpq s HIS 78 Ca 0.03 -0.88 -0.10 0.00 0.47 0.00 0.00 55.06 54.58 2jpq s HIS 78 Cb -0.14 -1.01 -0.05 0.00 -0.13 0.00 0.00 32.58 31.25 2jpq s HIS 78 CO -0.07 -0.71 0.13 -1.01 -2.47 0.00 0.00 174.74 170.62 2jpq s HIS 79 N 1.97 3.43 0.11 3.88 3.76 -1.26 -4.98 115.29 122.21 2jpq s HIS 79 Ca 0.05 0.36 -0.13 0.00 -0.15 0.00 0.00 55.06 55.19 2jpq s HIS 79 Cb -0.16 -2.14 -0.12 0.00 1.11 0.00 0.00 32.58 31.27 2jpq s HIS 79 CO -0.21 0.34 1.35 1.25 -0.85 0.00 0.00 174.74 176.62 2jpq h HIS 80 N 6.47 1.07 0.00 1.40 2.76 -2.01 -3.47 115.15 121.37 2jpq h HIS 80 Ca -0.43 -0.42 0.00 0.00 -2.20 0.00 0.00 60.37 57.32 2jpq h HIS 80 Cb 1.16 -0.19 0.00 0.00 1.55 0.00 0.00 27.41 29.93 2jpq h HIS 80 CO 0.60 1.25 0.00 1.58 -1.30 0.00 0.00 177.93 180.07 2jpq n HIS 81 N -4.00 -2.29 -0.07 5.26 -0.00 -1.26 -4.95 115.22 107.90 2jpq n HIS 81 Ca -0.06 0.26 -0.09 0.00 0.46 0.00 0.00 57.72 58.30 2jpq n HIS 81 Cb 0.67 0.96 -0.15 0.00 -0.12 0.00 0.00 29.99 31.35 2jpq n HIS 81 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 2jpq n HIS 82 N -2.82 0.27 -0.28 1.57 -0.00 -1.26 -5.26 115.22 107.44 2jpq n HIS 82 Ca 0.00 0.10 0.00 0.00 -0.00 0.00 0.00 57.72 57.82 2jpq n HIS 82 Cb 0.00 -1.03 0.00 0.00 -0.00 0.00 0.00 29.99 28.96 2jpq n HIS 82 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92