#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 3.27 0.06 2.12 0.02 -1.26 -4.97 135.00 134.24 2jpq s PRO 2 Ca 0.00 1.63 -0.26 0.00 0.02 0.00 0.00 61.00 62.40 2jpq s PRO 2 Cb 0.00 -4.26 -0.06 0.00 0.02 0.00 0.00 34.50 30.21 2jpq s PRO 2 CO 0.00 -1.94 0.79 -1.50 -0.33 0.00 0.00 177.00 174.02 2jpq s ILE 3 N 7.36 4.67 0.27 2.83 1.10 -1.26 -5.03 121.20 131.14 2jpq s ILE 3 Ca 0.87 1.69 -0.29 0.00 -0.51 0.00 0.00 60.65 62.41 2jpq s ILE 3 Cb -0.26 -4.14 -0.09 0.00 0.15 0.00 0.00 42.46 38.11 2jpq s ILE 3 CO 0.34 0.37 1.04 -0.89 -2.11 0.00 0.00 174.94 173.70 2jpq s THR 4 N -0.16 3.70 0.09 4.00 2.01 -1.26 -5.05 115.64 118.98 2jpq s THR 4 Ca 0.39 1.69 -0.07 0.00 0.31 0.00 0.00 61.69 64.02 2jpq s THR 4 Cb -0.21 -4.07 -0.01 0.00 0.01 0.00 0.00 72.50 68.22 2jpq s THR 4 CO 0.24 0.38 0.15 -0.55 -0.69 0.00 0.00 174.62 174.16 2jpq s SER 5 N -1.03 0.19 0.00 3.53 0.15 -1.26 -5.03 113.70 110.25 2jpq s SER 5 Ca 0.44 -0.77 0.25 0.00 0.70 0.00 0.00 55.95 56.57 2jpq s SER 5 Cb -0.29 0.32 0.54 0.00 -1.71 0.00 0.00 66.02 64.88 2jpq s SER 5 CO 0.37 -0.72 1.44 0.29 1.20 0.00 0.00 173.24 175.82 2jpq n LYS 6 N -0.05 0.08 0.00 5.44 5.02 -1.26 -5.03 118.16 122.36 2jpq n LYS 6 Ca -0.13 -0.05 0.00 0.00 -2.02 0.00 0.00 58.31 56.11 2jpq n LYS 6 Cb 0.62 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 34.13 2jpq n LYS 6 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 2jpq n TYR 7 N -1.42 -0.16 -3.17 2.13 4.01 -1.26 -4.47 117.16 112.82 2jpq n TYR 7 Ca 0.06 0.00 -0.39 0.00 -0.16 0.00 0.00 57.90 57.41 2jpq n TYR 7 Cb 0.34 0.09 -0.05 0.00 -0.31 0.00 0.00 39.34 39.40 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 0.00 5.04 0.08 -0.72 2.01 -1.26 -5.00 115.64 115.80 2jpq s THR 8 Ca 0.00 1.25 -0.33 0.00 0.31 0.00 0.00 61.69 62.92 2jpq s THR 8 Cb 0.00 -3.95 -0.15 0.00 0.01 0.00 0.00 72.50 68.41 2jpq s THR 8 CO 0.00 0.32 1.51 0.44 -0.69 0.00 0.00 174.62 176.21 2jpq h ASP 9 N 6.41 -1.36 0.27 3.53 5.19 -2.01 -1.20 116.42 127.26 2jpq h ASP 9 Ca -0.42 0.12 -0.04 0.00 -0.62 0.00 0.00 57.03 56.07 2jpq h ASP 9 Cb 1.19 0.47 -0.01 0.00 0.18 0.00 0.00 39.33 41.17 2jpq h ASP 9 CO 0.74 -0.59 -0.18 -0.33 -3.12 0.00 0.00 179.24 175.76 2jpq h GLU 10 N -0.86 0.00 0.12 3.56 5.08 -1.96 -0.24 114.58 120.29 2jpq h GLU 10 Ca -0.04 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.32 2jpq h GLU 10 Cb 0.78 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.02 2jpq h GLU 10 CO -0.13 0.18 -0.11 0.37 -1.00 0.00 0.00 179.01 178.32 2jpq h GLN 11 N 0.00 -0.24 0.10 2.33 4.15 -1.76 0.39 115.11 120.08 2jpq h GLN 11 Ca -0.00 0.02 -0.01 0.00 0.77 0.00 0.00 58.65 59.43 2jpq h GLN 11 Cb 0.36 0.06 0.00 0.00 0.21 0.00 0.00 27.48 28.11 2jpq h GLN 11 CO 0.02 -0.16 -0.05 0.28 -1.93 0.00 0.00 178.83 176.99 2jpq h VAL 12 N -0.25 1.03 -0.51 2.39 2.07 -0.75 -2.55 116.25 117.67 2jpq h VAL 12 Ca 0.00 -0.53 -0.07 0.00 0.82 0.00 0.00 66.70 66.93 2jpq h VAL 12 Cb 0.24 1.37 -0.02 0.00 -1.52 0.00 0.00 31.29 31.36 2jpq h VAL 12 CO -0.03 0.13 0.03 -0.08 0.02 0.00 0.00 177.57 177.64 2jpq h GLU 13 N -0.38 0.84 0.02 1.57 4.81 -0.92 -0.28 114.58 120.24 2jpq h GLU 13 Ca -0.01 -0.22 -0.20 0.00 -0.13 0.00 0.00 59.36 58.79 2jpq h GLU 13 Cb 0.32 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.58 2jpq h GLU 13 CO 0.02 0.83 -0.92 0.87 -0.73 0.00 0.00 179.01 179.08 2jpq h LYS 14 N 0.79 0.15 -0.55 1.92 6.56 -0.27 -0.02 116.57 125.16 2jpq h LYS 14 Ca 0.16 -0.19 -0.06 0.00 -1.06 0.00 0.00 60.65 59.50 2jpq h LYS 14 Cb 0.43 0.06 -0.02 0.00 -0.57 0.00 0.00 32.23 32.13 2jpq h LYS 14 CO 0.02 0.97 0.12 0.82 -2.06 0.00 0.00 179.45 179.31 2jpq h ILE 15 N 0.08 1.25 -0.49 1.86 2.04 -1.16 -1.18 117.51 119.90 2jpq h ILE 15 Ca -0.04 -0.91 0.06 0.00 1.00 0.00 0.00 64.86 64.96 2jpq h ILE 15 Cb 1.58 0.78 -0.05 0.00 -0.74 0.00 0.00 36.82 38.38 2jpq h ILE 15 CO 0.14 0.33 0.21 -0.07 0.00 0.00 0.00 178.15 178.76 2jpq h LEU 16 N 0.79 0.27 -1.00 1.44 3.38 -0.83 -0.61 115.31 118.75 2jpq h LEU 16 Ca 0.17 0.04 0.00 0.00 0.09 0.00 0.00 57.88 58.18 2jpq h LEU 16 Cb 0.37 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.07 2jpq h LEU 16 CO 0.01 0.19 0.59 0.00 0.09 0.00 0.00 178.44 179.31 2jpq h ALA 17 N 1.30 1.26 -0.30 1.53 0.00 -0.64 0.33 119.26 122.74 2jpq h ALA 17 Ca 0.23 -0.09 -0.05 0.00 0.00 0.00 0.00 54.91 54.99 2jpq h ALA 17 Cb 0.19 -0.38 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 2jpq h ALA 17 CO -0.20 0.65 -0.02 0.93 0.00 0.00 0.00 179.25 180.62 2jpq h GLU 18 N 1.30 0.55 -0.33 0.00 5.08 -0.73 0.72 114.58 121.17 2jpq h GLU 18 Ca 0.34 -0.18 0.01 0.00 -1.00 0.00 0.00 59.36 58.53 2jpq h GLU 18 Cb -0.09 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.10 2jpq h GLU 18 CO -0.07 0.70 0.21 0.28 -1.00 0.00 0.00 179.01 179.13 2jpq h VAL 19 N 0.34 1.06 -0.33 3.13 2.07 -0.61 -0.82 116.25 121.09 2jpq h VAL 19 Ca 0.08 -0.14 -0.02 0.00 0.82 0.00 0.00 66.70 67.44 2jpq h VAL 19 Cb 0.47 0.60 -0.02 0.00 -1.52 0.00 0.00 31.29 30.82 2jpq h VAL 19 CO 0.02 0.08 0.14 0.00 0.02 0.00 0.00 177.57 177.82 2jpq h ALA 20 N 1.13 1.62 -0.36 1.67 0.00 -0.23 -1.64 119.26 121.45 2jpq h ALA 20 Ca 0.12 -0.09 -0.14 0.00 0.00 0.00 0.00 54.91 54.80 2jpq h ALA 20 Cb -0.03 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 2jpq h ALA 20 CO -0.04 0.30 -0.33 1.25 0.00 0.00 0.00 179.25 180.42 2jpq h LEU 21 N 0.46 0.86 -1.19 0.00 5.85 -0.12 -0.02 115.31 121.15 2jpq h LEU 21 Ca 0.12 -0.37 -0.03 0.00 0.84 0.00 0.00 57.88 58.44 2jpq h LEU 21 Cb 0.09 -0.24 -0.03 0.00 0.37 0.00 0.00 40.66 40.85 2jpq h LEU 21 CO -0.01 1.12 0.25 0.58 -0.34 0.00 0.00 178.44 180.04 2jpq h VAL 22 N 0.69 1.20 0.11 1.05 2.07 -0.35 0.83 116.25 121.84 2jpq h VAL 22 Ca 0.07 -0.59 -0.01 0.00 0.82 0.00 0.00 66.70 67.00 2jpq h VAL 22 Cb 0.89 0.49 0.00 0.00 -1.52 0.00 0.00 31.29 31.15 2jpq h VAL 22 CO 0.08 0.24 -0.05 -0.07 0.02 0.00 0.00 177.57 177.79 2jpq h LEU 23 N 0.82 -0.13 -0.85 2.57 3.38 -0.93 -2.50 115.31 117.67 2jpq h LEU 23 Ca 0.20 -0.16 -0.07 0.00 0.09 0.00 0.00 57.88 57.94 2jpq h LEU 23 Cb 0.12 0.03 -0.02 0.00 0.09 0.00 0.00 40.66 40.88 2jpq h LEU 23 CO -0.02 0.09 0.06 -0.33 0.09 0.00 0.00 178.44 178.33 2jpq h GLU 24 N -0.34 0.93 -0.88 1.13 4.39 -0.50 0.53 114.58 119.84 2jpq h GLU 24 Ca -0.02 -0.24 0.16 0.00 0.34 0.00 0.00 59.36 59.60 2jpq h GLU 24 Cb 0.28 -0.11 -0.10 0.00 -0.10 0.00 0.00 28.75 28.72 2jpq h GLU 24 CO 0.02 0.88 0.46 -0.22 -1.16 0.00 0.00 179.01 179.00 2jpq h LYS 25 N 0.87 0.62 -0.52 2.33 3.11 0.73 0.28 116.57 123.99 2jpq h LYS 25 Ca 0.17 -0.04 0.00 0.00 -2.81 0.00 0.00 60.65 57.98 2jpq h LYS 25 Cb 0.42 -0.14 0.00 0.00 -1.00 0.00 0.00 32.23 31.51 2jpq h LYS 25 CO 0.01 0.41 0.00 0.72 -2.81 0.00 0.00 179.45 177.78 2jpq n HIS 26 N -4.86 0.68 -3.83 1.91 8.25 -0.87 -4.95 115.22 111.54 2jpq n HIS 26 Ca 0.18 -0.34 -0.29 0.00 -0.26 0.00 0.00 57.72 57.02 2jpq n HIS 26 Cb 0.47 0.00 0.04 0.00 1.12 0.00 0.00 29.99 31.62 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 1.51 -1.30 -1.74 -1.41 0.00 0.67 -4.89 120.51 113.34 2jpq n ALA 27 Ca 0.21 0.25 -0.42 0.00 0.00 0.00 0.00 53.44 53.48 2jpq n ALA 27 Cb 0.60 -4.76 -0.03 0.00 0.00 0.00 0.00 19.45 15.26 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 -3.31 3.89 0.71 0.00 0.00 0.15 -4.96 121.76 118.24 2jpq s ALA 28 Ca 0.64 1.58 -0.11 0.00 0.00 0.00 0.00 51.96 54.07 2jpq s ALA 28 Cb -0.31 -3.68 0.02 0.00 0.00 0.00 0.00 23.12 19.14 2jpq s ALA 28 CO 0.80 -0.94 1.07 -1.12 0.00 0.00 0.00 175.76 175.58 2jpq s SER 29 N 1.00 5.30 0.23 0.00 0.01 -1.26 -4.77 113.70 114.21 2jpq s SER 29 Ca 0.72 1.40 -0.08 0.00 1.31 0.00 0.00 55.95 59.30 2jpq s SER 29 Cb -0.49 -2.26 0.40 0.00 0.21 0.00 0.00 66.02 63.88 2jpq s SER 29 CO 0.36 -1.46 1.66 -0.65 0.41 0.00 0.00 173.24 173.56 2jpq h PRO 30 N -0.73 0.16 -0.22 12.44 0.11 -1.99 0.60 132.00 142.36 2jpq h PRO 30 Ca -0.45 -0.01 -0.00 0.00 0.11 0.00 0.00 66.00 65.65 2jpq h PRO 30 Cb 1.23 -0.04 -0.01 0.00 0.11 0.00 0.00 31.00 32.29 2jpq h PRO 30 CO 0.60 0.11 0.13 0.93 -0.21 0.00 0.00 178.00 179.55 2jpq h GLU 31 N 0.17 0.31 -0.96 1.05 5.08 -1.99 -1.90 114.58 116.33 2jpq h GLU 31 Ca 0.38 -0.03 0.03 0.00 -1.00 0.00 0.00 59.36 58.74 2jpq h GLU 31 Cb 0.65 -0.06 -0.05 0.00 0.50 0.00 0.00 28.75 29.78 2jpq h GLU 31 CO -0.56 0.28 0.63 1.25 -1.00 0.00 0.00 179.01 179.61 2jpq h LEU 32 N 0.26 1.06 -0.00 1.33 5.85 -1.65 0.24 115.31 122.39 2jpq h LEU 32 Ca 0.08 -0.01 0.03 0.00 0.84 0.00 0.00 57.88 58.81 2jpq h LEU 32 Cb 0.06 -0.25 -0.04 0.00 0.37 0.00 0.00 40.66 40.80 2jpq h LEU 32 CO -0.01 0.73 -0.19 0.74 -0.34 0.00 0.00 178.44 179.37 2jpq h THR 33 N 1.23 0.54 -0.03 1.05 2.02 -0.47 -0.33 112.91 116.92 2jpq h THR 33 Ca 0.38 0.00 -0.16 0.00 0.77 0.00 0.00 66.41 67.40 2jpq h THR 33 Cb -0.03 0.54 -0.01 0.00 -1.74 0.00 0.00 68.15 66.91 2jpq h THR 33 CO -0.11 0.00 -0.69 0.25 0.37 0.00 0.00 175.52 175.34 2jpq h LEU 34 N -0.31 0.19 -0.79 2.58 6.46 -0.93 -2.41 115.31 120.09 2jpq h LEU 34 Ca 0.06 -0.12 0.01 0.00 -0.12 0.00 0.00 57.88 57.71 2jpq h LEU 34 Cb 0.38 -0.06 -0.04 0.00 -0.73 0.00 0.00 40.66 40.22 2jpq h LEU 34 CO -0.18 0.82 0.53 -0.03 -0.62 0.00 0.00 178.44 178.95 2jpq h MET 35 N 0.11 1.05 -0.72 1.25 4.05 -0.26 -1.14 114.93 119.26 2jpq h MET 35 Ca -0.02 -0.06 -0.07 0.00 -0.28 0.00 0.00 59.70 59.27 2jpq h MET 35 Cb 1.22 -0.24 -0.03 0.00 -0.80 0.00 0.00 31.60 31.76 2jpq h MET 35 CO 0.10 0.69 0.19 0.82 0.23 0.00 0.00 176.91 178.94 2jpq h ILE 36 N 1.08 1.26 -1.01 1.77 2.04 -0.80 -0.40 117.51 121.46 2jpq h ILE 36 Ca 0.29 -0.96 0.03 0.00 1.00 0.00 0.00 64.86 65.22 2jpq h ILE 36 Cb -0.13 0.50 -0.06 0.00 -0.74 0.00 0.00 36.82 36.40 2jpq h ILE 36 CO -0.06 0.37 0.66 0.00 0.00 0.00 0.00 178.15 179.12 2jpq h ALA 37 N 1.10 1.33 -0.57 1.87 0.00 -0.92 0.97 119.26 123.03 2jpq h ALA 37 Ca 0.23 -0.05 -0.09 0.00 0.00 0.00 0.00 54.91 55.00 2jpq h ALA 37 Cb 0.36 -0.37 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 2jpq h ALA 37 CO 0.00 0.58 0.01 0.78 0.00 0.00 0.00 179.25 180.62 2jpq h GLY 38 N 1.30 1.09 1.05 0.00 0.00 -0.62 -1.61 103.07 104.28 2jpq h GLY 38 Ca 0.40 -0.80 -0.01 0.00 0.00 0.00 0.00 47.33 46.91 2jpq h GLY 38 CO -0.12 0.73 0.51 3.43 0.00 0.00 0.00 176.54 181.10 2jpq h ASN 39 N 0.90 1.11 0.49 0.19 2.35 -0.34 -0.94 115.58 119.34 2jpq h ASN 39 Ca 0.16 -0.09 -0.02 0.00 -0.55 0.00 0.00 56.30 55.81 2jpq h ASN 39 Cb 0.54 -0.28 -0.00 0.00 0.05 0.00 0.00 38.32 38.63 2jpq h ASN 39 CO 0.03 0.87 -0.27 0.40 -1.65 0.00 0.00 177.43 176.82 2jpq h ILE 40 N 1.25 0.45 -0.23 2.81 2.04 -0.51 0.30 117.51 123.62 2jpq h ILE 40 Ca 0.32 0.00 0.05 0.00 1.00 0.00 0.00 64.86 66.23 2jpq h ILE 40 Cb -0.00 0.45 -0.05 0.00 -0.74 0.00 0.00 36.82 36.48 2jpq h ILE 40 CO -0.05 0.00 -0.12 0.00 0.00 0.00 0.00 178.15 177.98 2jpq h ALA 41 N -0.21 0.07 -0.14 1.87 0.00 -1.06 -0.37 119.26 119.43 2jpq h ALA 41 Ca -0.06 0.09 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 2jpq h ALA 41 Cb 0.56 0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.62 2jpq h ALA 41 CO 0.08 -0.53 0.06 1.79 0.00 0.00 0.00 179.25 180.65 2jpq h THR 42 N -0.09 1.13 -0.35 0.00 1.35 -1.12 -0.81 112.91 113.03 2jpq h THR 42 Ca 0.12 -0.39 -0.03 0.00 -0.55 0.00 0.00 66.41 65.57 2jpq h THR 42 Cb 0.28 1.14 -0.02 0.00 -1.73 0.00 0.00 68.15 67.82 2jpq h THR 42 CO -0.29 0.12 0.10 0.78 -0.25 0.00 0.00 175.52 175.99 2jpq h ASN 43 N 0.09 0.45 -0.32 5.36 -0.26 -0.66 0.29 115.58 120.53 2jpq h ASN 43 Ca 0.05 -0.05 -0.05 0.00 -0.56 0.00 0.00 56.30 55.68 2jpq h ASN 43 Cb 0.14 -0.12 -0.01 0.00 -1.06 0.00 0.00 38.32 37.27 2jpq h ASN 43 CO -0.01 0.44 -0.01 0.58 -1.06 0.00 0.00 177.43 177.38 2jpq h VAL 44 N 0.49 1.26 -0.13 2.81 2.07 -0.83 -2.54 116.25 119.39 2jpq h VAL 44 Ca 0.12 -0.97 0.01 0.00 0.82 0.00 0.00 66.70 66.68 2jpq h VAL 44 Cb 0.16 1.26 -0.01 0.00 -1.52 0.00 0.00 31.29 31.18 2jpq h VAL 44 CO -0.01 0.32 0.05 -0.07 0.02 0.00 0.00 177.57 177.88 2jpq h LEU 45 N 0.36 0.06 0.20 2.57 3.38 0.16 0.41 115.31 122.45 2jpq h LEU 45 Ca 0.09 0.01 0.01 0.00 0.09 0.00 0.00 57.88 58.08 2jpq h LEU 45 Cb 0.46 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.17 2jpq h LEU 45 CO 0.02 0.05 -0.42 0.78 0.09 0.00 0.00 178.44 178.97 2jpq h ASN 46 N 0.11 -1.20 0.01 -0.43 -0.26 -0.45 -3.29 115.58 110.08 2jpq h ASN 46 Ca 0.05 0.12 -0.40 0.00 -0.56 0.00 0.00 56.30 55.52 2jpq h ASN 46 Cb 0.03 0.44 -0.06 0.00 -1.06 0.00 0.00 38.32 37.66 2jpq h ASN 46 CO -0.05 -0.51 -2.35 0.00 -1.06 0.00 0.00 177.43 173.46 2jpq n GLN 47 N -5.47 0.63 -0.03 0.81 6.02 -0.96 -4.74 117.38 113.64 2jpq n GLN 47 Ca -0.08 0.24 -0.17 0.00 -0.01 0.00 0.00 57.00 56.98 2jpq n GLN 47 Cb 0.38 -1.55 -0.14 0.00 1.02 0.00 0.00 30.24 29.96 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 -3.73 0.71 -3.39 -1.09 1.74 0.02 -4.94 116.66 105.97 2jpq n ARG 48 Ca -0.46 0.23 -0.31 0.00 -0.77 0.00 0.00 57.85 56.53 2jpq n ARG 48 Cb 0.94 -1.68 -0.05 0.00 -1.02 0.00 0.00 32.46 30.65 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 -2.55 4.96 0.58 1.55 0.11 -0.52 -5.03 120.40 119.50 2jpq s VAL 49 Ca -0.20 0.35 -0.14 0.00 -2.93 0.00 0.00 61.98 59.06 2jpq s VAL 49 Cb 0.07 -3.65 -0.05 0.00 -1.53 0.00 0.00 36.38 31.22 2jpq s VAL 49 CO 0.76 -0.14 1.02 0.00 -3.33 0.00 0.00 175.10 173.41 2jpq s ALA 50 N -1.89 2.96 0.28 1.54 0.00 -1.26 -4.81 121.76 118.58 2jpq s ALA 50 Ca 0.46 0.14 -0.04 0.00 0.00 0.00 0.00 51.96 52.53 2jpq s ALA 50 Cb -0.11 -3.14 0.36 0.00 0.00 0.00 0.00 23.12 20.23 2jpq s ALA 50 CO 0.24 -0.58 1.95 0.00 0.00 0.00 0.00 175.76 177.37 2jpq h ALA 51 N 0.30 1.35 -0.11 0.00 0.00 -1.97 -0.96 119.26 117.87 2jpq h ALA 51 Ca -0.46 -0.06 -0.05 0.00 0.00 0.00 0.00 54.91 54.34 2jpq h ALA 51 Cb 1.20 -0.37 -0.01 0.00 0.00 0.00 0.00 17.79 18.61 2jpq h ALA 51 CO 0.60 0.60 -0.15 1.03 0.00 0.00 0.00 179.25 181.33 2jpq h SER 52 N 1.23 0.17 1.59 0.00 0.87 -2.03 -2.73 113.55 112.65 2jpq h SER 52 Ca 0.33 -0.03 -0.04 0.00 -1.23 0.00 0.00 61.79 60.82 2jpq h SER 52 Cb -0.14 -0.04 -0.01 0.00 -0.44 0.00 0.00 62.40 61.77 2jpq h SER 52 CO -0.07 0.34 -0.42 -0.61 -0.53 0.00 0.00 176.83 175.54 2jpq h GLN 53 N 0.17 0.00 -0.63 2.24 5.75 -1.59 -3.39 115.11 117.66 2jpq h GLN 53 Ca 0.03 0.00 0.06 0.00 -0.15 0.00 0.00 58.65 58.60 2jpq h GLN 53 Cb 0.37 0.00 -0.10 0.00 1.07 0.00 0.00 27.48 28.83 2jpq h GLN 53 CO 0.02 0.13 -0.57 0.00 -2.65 0.00 0.00 178.83 175.76 2jpq h ARG 54 N 0.00 -0.24 -0.03 1.69 2.47 -0.95 0.39 114.38 117.70 2jpq h ARG 54 Ca -0.01 0.02 0.00 0.00 -1.26 0.00 0.00 59.98 58.73 2jpq h ARG 54 Cb 1.13 0.06 -0.00 0.00 -1.65 0.00 0.00 29.97 29.50 2jpq h ARG 54 CO 0.02 -0.16 0.01 -0.22 0.56 0.00 0.00 179.97 180.18 2jpq h LYS 55 N -0.25 0.03 -0.17 0.04 1.63 -1.77 -2.26 116.57 113.82 2jpq h LYS 55 Ca 0.10 -0.00 -0.03 0.00 -0.85 0.00 0.00 60.65 59.87 2jpq h LYS 55 Cb 0.53 -0.01 -0.01 0.00 -0.60 0.00 0.00 32.23 32.15 2jpq h LYS 55 CO -0.72 0.02 -0.01 -0.07 -3.45 0.00 0.00 179.45 175.21 2jpq h LEU 56 N 0.03 0.29 -1.12 5.20 3.38 -1.54 -2.21 115.31 119.34 2jpq h LEU 56 Ca 0.01 -0.32 -0.09 0.00 0.09 0.00 0.00 57.88 57.57 2jpq h LEU 56 Cb 0.01 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 40.66 2jpq h LEU 56 CO -0.02 0.55 -0.43 -0.29 0.09 0.00 0.00 178.44 178.34 2jpq h ILE 57 N 0.03 1.31 -0.41 1.22 2.10 -0.27 0.13 117.51 121.62 2jpq h ILE 57 Ca 0.05 -1.50 -0.13 0.00 1.08 0.00 0.00 64.86 64.36 2jpq h ILE 57 Cb 0.40 1.80 -0.01 0.00 -1.09 0.00 0.00 36.82 37.92 2jpq h ILE 57 CO 0.01 0.43 -0.24 0.00 -1.08 0.00 0.00 178.15 177.26 2jpq h ALA 58 N 1.55 0.59 -0.03 0.18 0.00 -1.30 -2.11 119.26 118.14 2jpq h ALA 58 Ca -0.00 -0.40 -0.16 0.00 0.00 0.00 0.00 54.91 54.35 2jpq h ALA 58 Cb 0.77 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.41 2jpq h ALA 58 CO 0.06 0.59 -0.72 0.93 0.00 0.00 0.00 179.25 180.10 2jpq h GLU 59 N 0.72 0.16 -0.52 0.00 5.08 -0.88 -0.95 114.58 118.18 2jpq h GLU 59 Ca 0.09 -0.14 0.09 0.00 -1.00 0.00 0.00 59.36 58.40 2jpq h GLU 59 Cb 0.82 0.03 -0.07 0.00 0.50 0.00 0.00 28.75 30.03 2jpq h GLU 59 CO 0.07 0.81 0.14 0.87 -1.00 0.00 0.00 179.01 179.90 2jpq h LYS 60 N 0.11 0.28 0.30 2.33 1.57 -0.66 0.33 116.57 120.83 2jpq h LYS 60 Ca -0.02 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.73 2jpq h LYS 60 Cb 1.28 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 33.53 2jpq h LYS 60 CO 0.11 0.18 -0.14 0.35 -0.57 0.00 0.00 179.45 179.37 2jpq h PHE 61 N 0.28 -0.37 -0.68 -1.35 3.04 -1.03 -2.43 116.94 114.39 2jpq h PHE 61 Ca 0.26 -0.01 -0.01 0.00 3.98 0.00 0.00 57.97 62.20 2jpq h PHE 61 Cb 0.34 0.12 -0.03 0.00 2.56 0.00 0.00 35.95 38.94 2jpq h PHE 61 CO -0.21 -0.21 0.41 0.00 -2.02 0.00 0.00 178.31 176.28 2jpq h ALA 62 N 0.26 0.87 0.38 2.41 0.00 -0.82 -1.30 119.26 121.06 2jpq h ALA 62 Ca -0.04 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 54.76 2jpq h ALA 62 Cb 0.33 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 17.85 2jpq h ALA 62 CO 0.07 0.35 -0.18 0.37 0.00 0.00 0.00 179.25 179.86 2jpq h GLN 63 N 0.93 -0.49 -0.66 0.00 4.15 -0.31 0.78 115.11 119.51 2jpq h GLN 63 Ca 0.24 0.03 0.07 0.00 0.77 0.00 0.00 58.65 59.77 2jpq h GLN 63 Cb -0.02 0.11 -0.04 0.00 0.21 0.00 0.00 27.48 27.74 2jpq h GLN 63 CO -0.04 -0.32 0.44 0.00 -1.93 0.00 0.00 178.83 176.97 2jpq h ALA 64 N 0.09 1.78 -0.35 3.38 0.00 -1.29 0.33 119.26 123.21 2jpq h ALA 64 Ca -0.05 -0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.69 2jpq h ALA 64 Cb 0.40 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.03 2jpq h ALA 64 CO 0.09 0.10 -0.37 1.25 0.00 0.00 0.00 179.25 180.31 2jpq h LEU 65 N 0.65 0.93 -0.51 0.00 5.85 -0.74 -1.11 115.31 120.38 2jpq h LEU 65 Ca 0.29 -0.48 -0.17 0.00 0.84 0.00 0.00 57.88 58.37 2jpq h LEU 65 Cb 0.31 -0.26 -0.01 0.00 0.37 0.00 0.00 40.66 41.06 2jpq h LEU 65 CO -0.09 1.22 -0.70 0.24 -0.34 0.00 0.00 178.44 178.76 2jpq h MET 66 N 0.66 0.24 0.00 1.25 2.86 0.14 -1.16 114.93 118.93 2jpq h MET 66 Ca 0.05 -0.20 -0.03 0.00 -2.06 0.00 0.00 59.70 57.47 2jpq h MET 66 Cb 0.97 0.04 -0.00 0.00 0.06 0.00 0.00 31.60 32.66 2jpq h MET 66 CO 0.09 0.85 -0.12 0.77 1.06 0.00 0.00 176.91 179.56 2jpq h SER 67 N 0.16 0.00 -0.42 1.22 0.02 -0.29 -2.69 113.55 111.54 2jpq h SER 67 Ca -0.02 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.93 2jpq h SER 67 Cb 1.25 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.79 2jpq h SER 67 CO 0.11 0.12 0.00 -1.20 -1.14 0.00 0.00 176.83 174.72 2jpq n SER 68 N -3.24 3.24 -4.56 3.07 7.64 -0.43 -4.84 113.62 114.50 2jpq n SER 68 Ca 0.01 -1.94 -0.42 0.00 1.01 0.00 0.00 58.87 57.53 2jpq n SER 68 Cb 0.39 -0.28 -0.02 0.00 -1.01 0.00 0.00 64.21 63.29 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 -1.13 3.61 -0.61 -3.43 2.96 -0.46 -4.93 118.68 114.68 2jpq s LEU 69 Ca 0.33 -1.72 -0.26 0.00 -0.22 0.00 0.00 54.13 52.26 2jpq s LEU 69 Cb 0.18 -2.57 -0.03 0.00 0.50 0.00 0.00 46.19 44.27 2jpq s LEU 69 CO 0.25 -1.42 1.93 -1.61 -1.32 0.00 0.00 176.35 174.19 2jpq s GLU 70 N 4.76 2.55 -0.11 1.98 0.41 -1.26 -4.96 118.70 122.06 2jpq s GLU 70 Ca 0.48 0.67 -0.02 0.00 -0.41 0.00 0.00 54.97 55.69 2jpq s GLU 70 Cb 0.01 -4.44 -0.03 0.00 -1.78 0.00 0.00 34.13 27.89 2jpq s GLU 70 CO -0.05 -2.84 -0.04 0.99 -0.49 0.00 0.00 175.26 172.83 2jpq s THR 71 N 9.54 3.95 0.00 3.63 2.01 -1.26 -5.00 115.64 128.51 2jpq s THR 71 Ca 0.71 -0.36 0.00 0.00 0.31 0.00 0.00 61.69 62.35 2jpq s THR 71 Cb -0.13 -2.68 0.00 0.00 0.01 0.00 0.00 72.50 69.70 2jpq s THR 71 CO 0.20 0.55 0.88 -2.65 -0.69 0.00 0.00 174.62 172.92 2jpq n PRO 72 N 2.84 0.49 -0.66 4.92 -0.02 -1.26 -2.59 135.00 138.72 2jpq n PRO 72 Ca -0.18 0.00 0.02 0.00 -2.02 0.00 0.00 63.50 61.32 2jpq n PRO 72 Cb 0.53 -1.26 0.02 0.00 -0.02 0.00 0.00 33.50 32.77 2jpq n PRO 72 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 2jpq n LYS 73 N 1.57 0.15 -0.00 -0.52 5.02 -1.26 -4.85 118.16 118.27 2jpq n LYS 73 Ca 0.00 -1.39 -0.12 0.00 -2.02 0.00 0.00 58.31 54.78 2jpq n LYS 73 Cb 0.24 -0.52 -0.07 0.00 -0.02 0.00 0.00 35.03 34.67 2jpq n LYS 73 CO 0.00 0.00 0.00 1.79 -0.52 0.00 0.00 177.40 178.67 2jpq h THR 74 N 6.22 1.14 -3.21 -0.18 1.35 -1.93 -3.41 112.91 112.90 2jpq h THR 74 Ca -0.04 -0.42 -0.46 0.00 -0.55 0.00 0.00 66.41 64.94 2jpq h THR 74 Cb 1.45 1.30 -0.40 0.00 -1.73 0.00 0.00 68.15 68.77 2jpq h THR 74 CO 0.02 0.12 -0.76 -1.00 -0.25 0.00 0.00 175.52 173.65 2jpq s HIS 75 N -5.55 0.55 -0.21 4.73 3.76 -1.26 -5.13 115.29 112.18 2jpq s HIS 75 Ca -0.14 -0.36 -0.08 0.00 -0.15 0.00 0.00 55.06 54.33 2jpq s HIS 75 Cb 0.06 -0.79 -0.04 0.00 1.11 0.00 0.00 32.58 32.91 2jpq s HIS 75 CO 0.68 -0.45 0.08 -0.51 -0.85 0.00 0.00 174.74 173.69 2jpq s LEU 76 N 2.02 3.77 -0.73 0.89 1.43 -1.26 -5.05 118.68 119.75 2jpq s LEU 76 Ca 0.02 0.01 -0.22 0.00 -1.03 0.00 0.00 54.13 52.91 2jpq s LEU 76 Cb -0.15 -1.98 0.08 0.00 0.03 0.00 0.00 46.19 44.17 2jpq s LEU 76 CO -0.07 0.10 1.03 -1.83 0.23 0.00 0.00 176.35 175.81 2jpq s GLU 77 N 0.83 3.23 -0.50 1.70 -1.05 -1.26 -4.98 118.70 116.67 2jpq s GLU 77 Ca 0.04 -1.00 -0.20 0.00 -0.15 0.00 0.00 54.97 53.66 2jpq s GLU 77 Cb -0.13 -4.41 0.05 0.00 -0.44 0.00 0.00 34.13 29.19 2jpq s GLU 77 CO 0.02 -1.84 0.67 -1.58 0.95 0.00 0.00 175.26 173.49 2jpq s HIS 78 N 3.91 3.02 -0.01 4.83 2.46 -1.26 -4.99 115.29 123.24 2jpq s HIS 78 Ca 0.26 -0.36 -0.33 0.00 0.47 0.00 0.00 55.06 55.10 2jpq s HIS 78 Cb -0.13 -3.56 -0.11 0.00 -0.13 0.00 0.00 32.58 28.64 2jpq s HIS 78 CO 0.06 -1.04 1.85 0.72 -2.47 0.00 0.00 174.74 173.86 2jpq n HIS 79 N 6.37 2.38 -2.32 3.88 -0.00 -1.26 -4.75 115.22 119.53 2jpq n HIS 79 Ca -0.04 -0.05 0.05 0.00 -0.00 0.00 0.00 57.72 57.68 2jpq n HIS 79 Cb 0.46 -2.68 -0.01 0.00 -0.00 0.00 0.00 29.99 27.76 2jpq n HIS 79 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 2jpq n HIS 80 N 6.24 -2.20 -4.04 4.41 8.25 -1.26 -4.87 115.22 121.76 2jpq n HIS 80 Ca 0.21 0.47 -0.35 0.00 -0.26 0.00 0.00 57.72 57.80 2jpq n HIS 80 Cb 0.32 -0.81 -0.10 0.00 1.12 0.00 0.00 29.99 30.52 2jpq n HIS 80 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 2jpq s HIS 81 N -0.88 3.21 0.00 4.41 -3.43 -1.26 -4.92 115.29 112.42 2jpq s HIS 81 Ca 0.00 0.00 0.00 0.00 -0.80 0.00 0.00 55.06 54.26 2jpq s HIS 81 Cb 0.00 -2.08 0.00 0.00 -1.43 0.00 0.00 32.58 29.07 2jpq s HIS 81 CO 0.00 0.10 0.33 0.72 -2.00 0.00 0.00 174.74 173.89 2jpq n HIS 82 N 3.63 0.00 -0.16 0.38 8.25 -1.26 -5.28 115.22 120.78 2jpq n HIS 82 Ca -0.17 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.29 2jpq n HIS 82 Cb 0.52 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.63 2jpq n HIS 82 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70