#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 4.41 0.13 2.12 0.02 -1.26 -4.94 135.00 135.48 2jpq s PRO 2 Ca 0.00 1.36 -0.03 0.00 0.02 0.00 0.00 61.00 62.34 2jpq s PRO 2 Cb 0.00 -3.54 -0.11 0.00 0.02 0.00 0.00 34.50 30.87 2jpq s PRO 2 CO 0.00 -0.31 1.29 -0.84 -0.33 0.00 0.00 177.00 176.82 2jpq h ILE 3 N 5.10 1.43 -1.43 2.83 3.07 -2.02 -3.47 117.51 123.01 2jpq h ILE 3 Ca -0.31 -2.55 0.13 0.00 1.55 0.00 0.00 64.86 63.68 2jpq h ILE 3 Cb 1.15 2.49 -0.24 0.00 -0.27 0.00 0.00 36.82 39.95 2jpq h ILE 3 CO 0.85 0.76 0.67 0.28 -1.05 0.00 0.00 178.15 179.66 2jpq s THR 4 N -3.18 0.00 0.00 0.16 -1.32 -1.26 -5.10 115.64 104.93 2jpq s THR 4 Ca -0.05 0.00 0.00 0.00 -1.21 0.00 0.00 61.69 60.43 2jpq s THR 4 Cb 0.09 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 70.08 2jpq s THR 4 CO 0.86 0.00 0.00 -1.54 -2.21 0.00 0.00 174.62 171.73 2jpq n SER 5 N 0.62 0.00 -0.77 8.08 3.41 -1.26 -4.98 113.62 118.72 2jpq n SER 5 Ca -0.07 0.00 -0.09 0.00 -0.26 0.00 0.00 58.87 58.45 2jpq n SER 5 Cb 0.58 0.00 -0.04 0.00 -0.26 0.00 0.00 64.21 64.50 2jpq n SER 5 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 175.04 176.05 2jpq n LYS 6 N 0.00 -0.67 -3.67 4.33 4.81 -1.26 -5.01 118.16 116.69 2jpq n LYS 6 Ca 0.00 0.78 -0.30 0.00 -0.87 0.00 0.00 58.31 57.93 2jpq n LYS 6 Cb 0.00 -4.70 -0.04 0.00 0.02 0.00 0.00 35.03 30.31 2jpq n LYS 6 CO 0.00 0.00 0.00 0.71 1.17 0.00 0.00 177.40 179.28 2jpq s TYR 7 N -2.37 3.48 -0.00 5.64 2.02 -1.26 -5.05 117.35 119.81 2jpq s TYR 7 Ca 0.00 0.47 -0.30 0.00 -0.37 0.00 0.00 57.07 56.87 2jpq s TYR 7 Cb 0.00 -1.94 -0.06 0.00 -0.40 0.00 0.00 41.96 39.55 2jpq s TYR 7 CO 0.00 0.41 1.55 0.99 -1.57 0.00 0.00 175.55 176.93 2jpq s THR 8 N -1.75 3.48 0.30 -0.71 2.01 -1.26 -4.90 115.64 112.80 2jpq s THR 8 Ca 0.40 0.80 0.01 0.00 0.31 0.00 0.00 61.69 63.20 2jpq s THR 8 Cb -0.12 -3.51 0.28 0.00 0.01 0.00 0.00 72.50 69.16 2jpq s THR 8 CO 0.27 -0.03 1.91 -0.78 -0.69 0.00 0.00 174.62 175.30 2jpq h ASP 9 N 8.52 0.91 -0.56 3.53 3.58 -2.00 -1.17 116.42 129.23 2jpq h ASP 9 Ca -0.39 0.01 0.10 0.00 0.42 0.00 0.00 57.03 57.17 2jpq h ASP 9 Cb 1.18 -0.19 -0.08 0.00 1.72 0.00 0.00 39.33 41.96 2jpq h ASP 9 CO 0.93 0.58 0.11 -0.33 -2.88 0.00 0.00 179.24 177.65 2jpq h GLU 10 N 1.03 0.23 -0.14 0.28 4.39 -1.98 0.19 114.58 118.58 2jpq h GLU 10 Ca 0.39 -0.01 0.04 0.00 0.34 0.00 0.00 59.36 60.11 2jpq h GLU 10 Cb 0.20 -0.05 -0.04 0.00 -0.10 0.00 0.00 28.75 28.76 2jpq h GLU 10 CO -0.15 0.15 -0.08 1.96 -1.16 0.00 0.00 179.01 179.73 2jpq h GLN 11 N 0.24 -0.08 0.08 2.33 1.08 -1.61 0.10 115.11 117.26 2jpq h GLN 11 Ca 0.29 0.01 -0.00 0.00 -1.45 0.00 0.00 58.65 57.49 2jpq h GLN 11 Cb 0.42 0.02 0.00 0.00 -0.05 0.00 0.00 27.48 27.87 2jpq h GLN 11 CO -0.38 -0.05 -0.04 0.28 -0.95 0.00 0.00 178.83 177.69 2jpq h VAL 12 N -0.08 0.98 -0.68 -0.54 2.07 -1.25 -2.32 116.25 114.43 2jpq h VAL 12 Ca 0.08 -0.18 0.01 0.00 0.82 0.00 0.00 66.70 67.43 2jpq h VAL 12 Cb 0.20 1.10 -0.04 0.00 -1.52 0.00 0.00 31.29 31.04 2jpq h VAL 12 CO -0.19 0.05 0.45 -0.08 0.02 0.00 0.00 177.57 177.81 2jpq h GLU 13 N -0.18 0.88 -0.03 1.57 4.57 -0.31 -1.21 114.58 119.86 2jpq h GLU 13 Ca -0.01 -0.05 -0.24 0.00 -1.18 0.00 0.00 59.36 57.87 2jpq h GLU 13 Cb 0.15 -0.20 0.01 0.00 -0.16 0.00 0.00 28.75 28.56 2jpq h GLU 13 CO 0.02 0.58 -0.95 0.87 -1.18 0.00 0.00 179.01 178.34 2jpq h LYS 14 N 0.90 0.62 -0.02 1.92 1.79 -0.96 -2.00 116.57 118.83 2jpq h LYS 14 Ca 0.26 -0.63 -0.00 0.00 -2.18 0.00 0.00 60.65 58.10 2jpq h LYS 14 Cb -0.07 0.17 -0.00 0.00 -1.58 0.00 0.00 32.23 30.74 2jpq h LYS 14 CO -0.07 1.23 0.01 0.82 -1.08 0.00 0.00 179.45 180.36 2jpq h ILE 15 N 0.37 1.14 -0.93 1.86 2.04 -1.23 -1.64 117.51 119.12 2jpq h ILE 15 Ca -0.10 -0.42 0.09 0.00 1.00 0.00 0.00 64.86 65.42 2jpq h ILE 15 Cb 1.59 1.40 -0.07 0.00 -0.74 0.00 0.00 36.82 39.00 2jpq h ILE 15 CO 0.18 0.11 0.58 -0.07 0.00 0.00 0.00 178.15 178.95 2jpq h LEU 16 N -0.15 0.88 0.39 1.44 3.38 -1.24 0.73 115.31 120.74 2jpq h LEU 16 Ca 0.01 0.03 -0.02 0.00 0.09 0.00 0.00 57.88 57.99 2jpq h LEU 16 Cb 0.18 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 40.78 2jpq h LEU 16 CO -0.00 0.52 -0.19 0.00 0.09 0.00 0.00 178.44 178.87 2jpq h ALA 17 N 1.47 -0.52 -0.65 1.53 0.00 -1.13 -0.56 119.26 119.40 2jpq h ALA 17 Ca 0.43 -0.12 -0.07 0.00 0.00 0.00 0.00 54.91 55.14 2jpq h ALA 17 Cb 0.30 0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.27 2jpq h ALA 17 CO -0.22 -0.78 0.11 0.93 0.00 0.00 0.00 179.25 179.30 2jpq h GLU 18 N -0.54 1.07 0.03 0.00 5.08 -0.87 -0.29 114.58 119.06 2jpq h GLU 18 Ca -0.05 -0.28 -0.00 0.00 -1.00 0.00 0.00 59.36 58.02 2jpq h GLU 18 Cb 0.41 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.54 2jpq h GLU 18 CO 0.09 0.98 -0.01 0.28 -1.00 0.00 0.00 179.01 179.34 2jpq h VAL 19 N 0.99 1.01 -0.53 3.13 2.07 -0.80 0.13 116.25 122.25 2jpq h VAL 19 Ca 0.20 -0.11 -0.03 0.00 0.82 0.00 0.00 66.70 67.57 2jpq h VAL 19 Cb 0.42 1.08 -0.03 0.00 -1.52 0.00 0.00 31.29 31.25 2jpq h VAL 19 CO 0.01 0.03 0.20 0.00 0.02 0.00 0.00 177.57 177.83 2jpq h ALA 20 N 0.88 1.36 -0.53 1.67 0.00 -0.95 -1.82 119.26 119.86 2jpq h ALA 20 Ca -0.00 -0.15 -0.04 0.00 0.00 0.00 0.00 54.91 54.72 2jpq h ALA 20 Cb 0.08 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 2jpq h ALA 20 CO 0.01 0.48 0.19 1.25 0.00 0.00 0.00 179.25 181.18 2jpq h LEU 21 N 0.76 0.75 -0.99 0.00 6.46 -0.71 -1.78 115.31 119.81 2jpq h LEU 21 Ca 0.18 -0.19 -0.02 0.00 -0.12 0.00 0.00 57.88 57.74 2jpq h LEU 21 Cb 0.17 -0.20 -0.04 0.00 -0.73 0.00 0.00 40.66 39.86 2jpq h LEU 21 CO -0.02 0.74 0.45 0.58 -0.62 0.00 0.00 178.44 179.58 2jpq h VAL 22 N 0.72 1.24 0.16 1.05 2.07 -0.28 0.68 116.25 121.90 2jpq h VAL 22 Ca 0.17 -0.61 -0.00 0.00 0.82 0.00 0.00 66.70 67.08 2jpq h VAL 22 Cb 0.24 0.12 -0.00 0.00 -1.52 0.00 0.00 31.29 30.13 2jpq h VAL 22 CO -0.01 0.28 -0.10 -0.07 0.02 0.00 0.00 177.57 177.69 2jpq h LEU 23 N 1.17 -0.24 -1.30 2.57 3.38 -1.11 -1.97 115.31 117.81 2jpq h LEU 23 Ca 0.29 0.02 -0.06 0.00 0.09 0.00 0.00 57.88 58.22 2jpq h LEU 23 Cb 0.03 0.07 -0.01 0.00 0.09 0.00 0.00 40.66 40.85 2jpq h LEU 23 CO -0.05 -0.16 -0.29 -0.33 0.09 0.00 0.00 178.44 177.70 2jpq h GLU 24 N -0.25 0.00 -0.66 1.13 5.08 -0.88 0.22 114.58 119.22 2jpq h GLU 24 Ca -0.01 0.00 -0.06 0.00 -1.00 0.00 0.00 59.36 58.28 2jpq h GLU 24 Cb 0.21 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.43 2jpq h GLU 24 CO 0.01 0.29 0.16 -0.22 -1.00 0.00 0.00 179.01 178.26 2jpq h LYS 25 N 0.00 1.04 -0.59 2.33 3.64 0.81 -2.61 116.57 121.19 2jpq h LYS 25 Ca -0.00 -0.23 0.00 0.00 -1.27 0.00 0.00 60.65 59.14 2jpq h LYS 25 Cb 0.67 -0.14 0.00 0.00 -0.41 0.00 0.00 32.23 32.34 2jpq h LYS 25 CO 0.04 0.91 0.00 0.72 -2.27 0.00 0.00 179.45 178.85 2jpq n HIS 26 N -4.24 0.77 -3.65 1.91 8.25 -0.78 -4.95 115.22 112.53 2jpq n HIS 26 Ca 0.05 -0.39 -0.24 0.00 -0.26 0.00 0.00 57.72 56.88 2jpq n HIS 26 Cb 0.25 0.00 0.07 0.00 1.12 0.00 0.00 29.99 31.42 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 1.58 -1.52 -1.93 -1.41 0.00 -0.61 -4.91 120.51 111.72 2jpq n ALA 27 Ca 0.22 0.21 -0.42 0.00 0.00 0.00 0.00 53.44 53.46 2jpq n ALA 27 Cb 0.61 -4.33 -0.03 0.00 0.00 0.00 0.00 19.45 15.71 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 -3.36 3.70 0.78 0.00 0.00 0.66 -5.00 121.76 118.53 2jpq s ALA 28 Ca 0.43 1.33 -0.11 0.00 0.00 0.00 0.00 51.96 53.61 2jpq s ALA 28 Cb -0.20 -3.59 0.06 0.00 0.00 0.00 0.00 23.12 19.39 2jpq s ALA 28 CO 0.76 -0.75 1.09 -1.12 0.00 0.00 0.00 175.76 175.74 2jpq s SER 29 N 0.79 4.67 0.14 0.00 0.01 -1.26 -4.77 113.70 113.27 2jpq s SER 29 Ca 0.65 1.36 -0.19 0.00 1.31 0.00 0.00 55.95 59.07 2jpq s SER 29 Cb -0.42 -2.12 -0.00 0.00 0.21 0.00 0.00 66.02 63.68 2jpq s SER 29 CO 0.37 -1.86 1.69 -0.65 0.41 0.00 0.00 173.24 173.20 2jpq h PRO 30 N -1.01 -0.01 -0.82 12.44 0.11 -1.98 0.34 132.00 141.07 2jpq h PRO 30 Ca -0.46 0.00 0.01 0.00 0.11 0.00 0.00 66.00 65.66 2jpq h PRO 30 Cb 1.26 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 32.33 2jpq h PRO 30 CO 0.59 -0.01 0.54 0.93 -0.21 0.00 0.00 178.00 179.84 2jpq h GLU 31 N -0.01 1.05 -0.06 1.05 3.07 -1.98 0.13 114.58 117.83 2jpq h GLU 31 Ca 0.12 -0.06 -0.00 0.00 -0.50 0.00 0.00 59.36 58.91 2jpq h GLU 31 Cb 0.19 -0.24 -0.00 0.00 -0.84 0.00 0.00 28.75 27.86 2jpq h GLU 31 CO -0.25 0.70 0.03 1.25 -1.40 0.00 0.00 179.01 179.34 2jpq h LEU 32 N 1.09 0.08 -0.06 1.33 5.85 -1.79 -0.68 115.31 121.13 2jpq h LEU 32 Ca 0.31 -0.10 0.02 0.00 0.84 0.00 0.00 57.88 58.95 2jpq h LEU 32 Cb -0.09 -0.02 -0.02 0.00 0.37 0.00 0.00 40.66 40.89 2jpq h LEU 32 CO -0.08 0.16 -0.07 0.74 -0.34 0.00 0.00 178.44 178.85 2jpq h THR 33 N -0.00 0.79 -0.17 1.05 2.02 0.20 -1.30 112.91 115.49 2jpq h THR 33 Ca 0.02 0.00 -0.11 0.00 0.77 0.00 0.00 66.41 67.09 2jpq h THR 33 Cb 0.10 0.79 -0.01 0.00 -1.74 0.00 0.00 68.15 67.29 2jpq h THR 33 CO -0.00 0.00 -0.38 0.25 0.37 0.00 0.00 175.52 175.75 2jpq h LEU 34 N -0.10 0.39 -1.15 2.58 6.46 -0.73 -1.88 115.31 120.88 2jpq h LEU 34 Ca 0.05 -0.16 -0.05 0.00 -0.12 0.00 0.00 57.88 57.60 2jpq h LEU 34 Cb 0.17 -0.11 -0.02 0.00 -0.73 0.00 0.00 40.66 39.97 2jpq h LEU 34 CO -0.12 0.74 0.07 -0.03 -0.62 0.00 0.00 178.44 178.48 2jpq h MET 35 N 0.32 0.66 -0.33 1.25 4.05 -0.85 -0.42 114.93 119.61 2jpq h MET 35 Ca 0.03 -0.13 0.00 0.00 -0.28 0.00 0.00 59.70 59.32 2jpq h MET 35 Cb 0.82 -0.10 -0.02 0.00 -0.80 0.00 0.00 31.60 31.50 2jpq h MET 35 CO 0.07 0.63 0.21 0.82 0.23 0.00 0.00 176.91 178.87 2jpq h ILE 36 N 0.64 1.10 -0.93 1.77 2.04 -0.47 0.38 117.51 122.05 2jpq h ILE 36 Ca 0.14 -0.22 -0.00 0.00 1.00 0.00 0.00 64.86 65.78 2jpq h ILE 36 Cb 0.30 0.65 -0.04 0.00 -0.74 0.00 0.00 36.82 36.98 2jpq h ILE 36 CO 0.00 0.10 0.57 0.00 0.00 0.00 0.00 178.15 178.82 2jpq h ALA 37 N 1.10 1.18 -0.60 1.87 0.00 -0.82 0.13 119.26 122.12 2jpq h ALA 37 Ca 0.12 -0.10 -0.08 0.00 0.00 0.00 0.00 54.91 54.86 2jpq h ALA 37 Cb -0.02 -0.37 -0.02 0.00 0.00 0.00 0.00 17.79 17.38 2jpq h ALA 37 CO -0.02 0.63 0.06 0.78 0.00 0.00 0.00 179.25 180.69 2jpq h GLY 38 N 1.27 1.07 1.01 0.00 0.00 -0.65 -0.84 103.07 104.93 2jpq h GLY 38 Ca 0.33 -0.72 -0.01 0.00 0.00 0.00 0.00 47.33 46.94 2jpq h GLY 38 CO -0.06 0.66 0.47 -0.57 0.00 0.00 0.00 176.54 177.04 2jpq h ASN 39 N 0.92 0.97 0.59 0.19 -0.73 0.62 0.12 115.58 118.26 2jpq h ASN 39 Ca 0.18 -0.08 -0.02 0.00 1.87 0.00 0.00 56.30 58.25 2jpq h ASN 39 Cb 0.46 -0.25 -0.01 0.00 0.27 0.00 0.00 38.32 38.79 2jpq h ASN 39 CO 0.02 0.77 -0.40 0.40 -0.37 0.00 0.00 177.43 177.84 2jpq h ILE 40 N 1.10 0.00 -0.80 2.57 1.08 -0.38 -2.11 117.51 118.97 2jpq h ILE 40 Ca 0.28 0.00 0.08 0.00 -0.39 0.00 0.00 64.86 64.84 2jpq h ILE 40 Cb -0.01 0.00 -0.07 0.00 -3.07 0.00 0.00 36.82 33.67 2jpq h ILE 40 CO -0.05 0.00 0.46 0.00 -0.69 0.00 0.00 178.15 177.87 2jpq h ALA 41 N -1.26 1.13 -0.23 1.87 0.00 -0.96 0.75 119.26 120.55 2jpq h ALA 41 Ca -0.08 0.02 0.03 0.00 0.00 0.00 0.00 54.91 54.89 2jpq h ALA 41 Cb 0.76 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 18.38 2jpq h ALA 41 CO 0.05 0.11 0.03 1.15 0.00 0.00 0.00 179.25 180.59 2jpq h THR 42 N 0.80 0.87 -0.46 0.00 2.02 -0.71 0.84 112.91 116.26 2jpq h THR 42 Ca 0.38 -0.04 -0.14 0.00 0.77 0.00 0.00 66.41 67.38 2jpq h THR 42 Cb 0.31 0.76 -0.01 0.00 -1.74 0.00 0.00 68.15 67.46 2jpq h THR 42 CO -0.23 0.02 -0.24 0.78 0.37 0.00 0.00 175.52 176.22 2jpq h ASN 43 N 0.11 1.01 -0.26 4.18 2.35 -0.61 -1.68 115.58 120.67 2jpq h ASN 43 Ca 0.11 -0.41 0.00 0.00 -0.55 0.00 0.00 56.30 55.45 2jpq h ASN 43 Cb 0.12 -0.28 -0.01 0.00 0.05 0.00 0.00 38.32 38.19 2jpq h ASN 43 CO -0.16 1.20 0.17 0.58 -1.65 0.00 0.00 177.43 177.57 2jpq h VAL 44 N 0.82 1.07 -0.73 2.81 2.07 -0.56 -0.36 116.25 121.37 2jpq h VAL 44 Ca 0.10 -0.12 -0.05 0.00 0.82 0.00 0.00 66.70 67.45 2jpq h VAL 44 Cb 0.82 0.68 -0.03 0.00 -1.52 0.00 0.00 31.29 31.24 2jpq h VAL 44 CO 0.07 0.07 0.26 -0.07 0.02 0.00 0.00 177.57 177.92 2jpq h LEU 45 N 0.36 1.04 -0.06 2.57 3.38 -0.73 0.31 115.31 122.18 2jpq h LEU 45 Ca 0.10 -0.19 0.00 0.00 0.09 0.00 0.00 57.88 57.87 2jpq h LEU 45 Cb -0.04 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.44 2jpq h LEU 45 CO -0.02 0.95 0.00 0.78 0.09 0.00 0.00 178.44 180.24 2jpq h ASN 46 N 1.07 0.00 0.00 -0.43 2.35 -1.08 -3.41 115.58 114.09 2jpq h ASN 46 Ca 0.24 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.99 2jpq h ASN 46 Cb 0.26 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.63 2jpq h ASN 46 CO -0.01 0.00 0.00 0.00 -1.65 0.00 0.00 177.43 175.77 2jpq n GLN 47 N -2.47 0.00 -2.83 0.81 6.02 -0.16 -4.94 117.38 113.80 2jpq n GLN 47 Ca 0.05 0.00 -0.38 0.00 -0.01 0.00 0.00 57.00 56.66 2jpq n GLN 47 Cb 0.44 -0.25 0.00 0.00 1.02 0.00 0.00 30.24 31.45 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 -3.14 4.65 -3.57 -1.09 1.74 0.11 -4.92 116.66 110.43 2jpq n ARG 48 Ca 0.00 -4.68 -0.10 0.00 -0.77 0.00 0.00 57.85 52.30 2jpq n ARG 48 Cb 0.00 -2.42 -0.05 0.00 -1.02 0.00 0.00 32.46 28.97 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 -3.89 0.00 0.24 1.55 0.11 -1.16 -4.73 120.40 112.52 2jpq s VAL 49 Ca 0.39 0.00 -0.30 0.00 -2.93 0.00 0.00 61.98 59.14 2jpq s VAL 49 Cb 0.17 -1.00 -0.10 0.00 -1.53 0.00 0.00 36.38 33.93 2jpq s VAL 49 CO -0.07 0.00 1.37 0.00 -3.33 0.00 0.00 175.10 173.07 2jpq s ALA 50 N -1.21 3.57 0.31 1.54 0.00 -1.26 -4.88 121.76 119.82 2jpq s ALA 50 Ca -0.01 1.24 -0.01 0.00 0.00 0.00 0.00 51.96 53.17 2jpq s ALA 50 Cb -0.00 -3.52 0.47 0.00 0.00 0.00 0.00 23.12 20.07 2jpq s ALA 50 CO 0.01 -0.65 1.97 0.00 0.00 0.00 0.00 175.76 177.09 2jpq h ALA 51 N 4.88 1.44 -0.42 0.00 0.00 -1.98 0.57 119.26 123.73 2jpq h ALA 51 Ca -0.46 -0.05 -0.14 0.00 0.00 0.00 0.00 54.91 54.25 2jpq h ALA 51 Cb 1.22 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.68 2jpq h ALA 51 CO 0.75 0.52 -0.30 0.77 0.00 0.00 0.00 179.25 181.00 2jpq h SER 52 N 1.08 0.97 1.52 0.00 0.02 -2.02 -3.01 113.55 112.11 2jpq h SER 52 Ca 0.30 -0.40 -0.06 0.00 -0.84 0.00 0.00 61.79 60.79 2jpq h SER 52 Cb -0.10 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 62.16 2jpq h SER 52 CO -0.07 1.18 -0.30 -0.61 -1.14 0.00 0.00 176.83 175.89 2jpq h GLN 53 N 0.78 0.00 -0.43 3.45 5.75 -1.79 -3.37 115.11 119.51 2jpq h GLN 53 Ca 0.09 0.00 0.08 0.00 -0.15 0.00 0.00 58.65 58.66 2jpq h GLN 53 Cb 0.87 0.00 -0.07 0.00 1.07 0.00 0.00 27.48 29.35 2jpq h GLN 53 CO 0.08 0.30 0.02 -0.09 -2.65 0.00 0.00 178.83 176.49 2jpq h ARG 54 N 0.00 0.12 -0.17 1.69 2.43 0.26 0.40 114.38 119.11 2jpq h ARG 54 Ca -0.00 -0.01 -0.08 0.00 -0.81 0.00 0.00 59.98 59.08 2jpq h ARG 54 Cb 1.15 -0.03 -0.00 0.00 -0.42 0.00 0.00 29.97 30.67 2jpq h ARG 54 CO 0.04 0.08 -0.20 -0.22 -1.51 0.00 0.00 179.97 178.16 2jpq h LYS 55 N 0.13 0.44 -0.31 0.20 1.63 -1.72 -2.16 116.57 114.78 2jpq h LYS 55 Ca 0.21 -0.24 -0.05 0.00 -0.85 0.00 0.00 60.65 59.72 2jpq h LYS 55 Cb 0.30 0.01 -0.01 0.00 -0.60 0.00 0.00 32.23 31.93 2jpq h LYS 55 CO -0.34 0.82 0.01 -0.07 -3.45 0.00 0.00 179.45 176.42 2jpq h LEU 56 N 0.09 0.53 -1.50 5.20 3.38 -1.63 -1.18 115.31 120.21 2jpq h LEU 56 Ca 0.02 -0.30 -0.05 0.00 0.09 0.00 0.00 57.88 57.65 2jpq h LEU 56 Cb 0.75 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.35 2jpq h LEU 56 CO 0.05 0.69 -0.23 -0.29 0.09 0.00 0.00 178.44 178.75 2jpq h ILE 57 N 0.34 0.78 -0.06 1.22 2.10 -0.25 0.12 117.51 121.76 2jpq h ILE 57 Ca 0.09 -0.93 -0.14 0.00 1.08 0.00 0.00 64.86 64.96 2jpq h ILE 57 Cb 0.42 1.57 0.01 0.00 -1.09 0.00 0.00 36.82 37.72 2jpq h ILE 57 CO 0.01 0.22 -0.53 0.00 -1.08 0.00 0.00 178.15 176.78 2jpq h ALA 58 N 1.77 0.14 -0.47 0.18 0.00 -1.09 -0.29 119.26 119.50 2jpq h ALA 58 Ca -0.00 -0.53 -0.01 0.00 0.00 0.00 0.00 54.91 54.38 2jpq h ALA 58 Cb 0.55 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.32 2jpq h ALA 58 CO 0.03 0.35 0.27 0.93 0.00 0.00 0.00 179.25 180.83 2jpq h GLU 59 N 0.00 0.64 -0.37 0.00 3.07 -0.68 -0.95 114.58 116.30 2jpq h GLU 59 Ca -0.05 -0.06 -0.06 0.00 -0.50 0.00 0.00 59.36 58.68 2jpq h GLU 59 Cb 1.20 -0.13 -0.02 0.00 -0.84 0.00 0.00 28.75 28.96 2jpq h GLU 59 CO 0.11 0.49 -0.04 0.87 -1.40 0.00 0.00 179.01 179.03 2jpq h LYS 60 N 0.62 0.60 0.20 2.33 1.57 -0.82 -0.29 116.57 120.78 2jpq h LYS 60 Ca 0.17 -0.15 -0.01 0.00 -1.87 0.00 0.00 60.65 58.79 2jpq h LYS 60 Cb 0.02 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 32.25 2jpq h LYS 60 CO -0.03 0.65 -0.10 0.35 -0.57 0.00 0.00 179.45 179.75 2jpq h PHE 61 N 0.57 -0.26 -0.75 -1.35 3.57 -0.58 0.42 116.94 118.55 2jpq h PHE 61 Ca 0.11 -0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.61 2jpq h PHE 61 Cb 0.42 0.09 -0.04 0.00 2.79 0.00 0.00 35.95 39.21 2jpq h PHE 61 CO 0.02 -0.16 0.47 0.00 -2.23 0.00 0.00 178.31 176.40 2jpq h ALA 62 N 0.52 0.96 -0.24 2.41 0.00 -0.85 0.12 119.26 122.17 2jpq h ALA 62 Ca -0.03 -0.08 0.01 0.00 0.00 0.00 0.00 54.91 54.81 2jpq h ALA 62 Cb 0.22 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 2jpq h ALA 62 CO 0.04 0.41 0.15 0.37 0.00 0.00 0.00 179.25 180.22 2jpq h GLN 63 N 1.02 0.30 -0.69 0.00 -0.00 -0.88 0.22 115.11 115.08 2jpq h GLN 63 Ca 0.27 -0.02 -0.07 0.00 -0.00 0.00 0.00 58.65 58.83 2jpq h GLN 63 Cb -0.06 -0.07 -0.03 0.00 0.00 0.00 0.00 27.48 27.32 2jpq h GLN 63 CO -0.05 0.20 0.16 0.00 0.00 0.00 0.00 178.83 179.13 2jpq h ALA 64 N 1.10 0.97 -0.18 3.38 0.00 -0.46 0.54 119.26 124.60 2jpq h ALA 64 Ca 0.09 -0.25 -0.03 0.00 0.00 0.00 0.00 54.91 54.72 2jpq h ALA 64 Cb -0.02 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.50 2jpq h ALA 64 CO -0.03 0.66 0.01 1.25 0.00 0.00 0.00 179.25 181.14 2jpq h LEU 65 N 1.05 0.30 -0.77 0.00 5.85 -0.44 -0.99 115.31 120.31 2jpq h LEU 65 Ca 0.22 -0.30 -0.13 0.00 0.84 0.00 0.00 57.88 58.51 2jpq h LEU 65 Cb 0.38 -0.08 -0.01 0.00 0.37 0.00 0.00 40.66 41.32 2jpq h LEU 65 CO 0.00 0.53 -0.56 -0.03 -0.34 0.00 0.00 178.44 178.04 2jpq h MET 66 N 0.07 0.16 0.01 1.25 4.05 -0.42 -1.20 114.93 118.85 2jpq h MET 66 Ca 0.05 -0.10 -0.20 0.00 -0.28 0.00 0.00 59.70 59.17 2jpq h MET 66 Cb 0.37 0.01 -0.02 0.00 -0.80 0.00 0.00 31.60 31.16 2jpq h MET 66 CO 0.01 0.68 -0.92 0.66 0.23 0.00 0.00 176.91 177.57 2jpq h SER 67 N 0.12 0.16 0.06 1.39 4.64 -0.86 -2.97 113.55 116.10 2jpq h SER 67 Ca -0.00 -0.14 0.00 0.00 -0.47 0.00 0.00 61.79 61.17 2jpq h SER 67 Cb 1.02 -0.05 0.00 0.00 -0.31 0.00 0.00 62.40 63.06 2jpq h SER 67 CO 0.08 0.99 -0.03 -1.20 -0.87 0.00 0.00 176.83 175.80 2jpq n SER 68 N -3.57 0.88 -4.63 4.97 7.64 -0.38 -4.77 113.62 113.75 2jpq n SER 68 Ca -0.03 -1.17 -0.43 0.00 1.01 0.00 0.00 58.87 58.25 2jpq n SER 68 Cb 0.85 -0.00 -0.02 0.00 -1.01 0.00 0.00 64.21 64.02 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 -2.11 3.90 -0.57 -3.43 2.96 -0.47 -4.96 118.68 114.00 2jpq s LEU 69 Ca 0.39 1.44 -0.20 0.00 -0.22 0.00 0.00 54.13 55.53 2jpq s LEU 69 Cb 0.21 -3.54 0.08 0.00 0.50 0.00 0.00 46.19 43.44 2jpq s LEU 69 CO 0.38 -1.16 0.73 -1.61 -1.32 0.00 0.00 176.35 173.37 2jpq s GLU 70 N 4.41 3.10 0.31 1.98 2.02 -1.26 -5.01 118.70 124.25 2jpq s GLU 70 Ca 0.64 -1.02 0.02 0.00 0.02 0.00 0.00 54.97 54.63 2jpq s GLU 70 Cb -0.21 -4.19 -0.03 0.00 0.10 0.00 0.00 34.13 29.80 2jpq s GLU 70 CO 0.26 -1.46 0.49 0.95 0.02 0.00 0.00 175.26 175.51 2jpq s THR 71 N 2.96 5.08 -1.62 3.63 -4.23 -1.26 -4.99 115.64 115.20 2jpq s THR 71 Ca 0.16 -0.66 0.31 0.00 -1.18 0.00 0.00 61.69 60.31 2jpq s THR 71 Cb -0.20 -3.83 0.65 0.00 1.34 0.00 0.00 72.50 70.45 2jpq s THR 71 CO 0.10 -0.46 2.10 -0.81 -0.54 0.00 0.00 174.62 175.01 2jpq n PRO 72 N -1.67 0.62 -2.17 3.99 -0.04 -1.26 -5.00 135.00 129.47 2jpq n PRO 72 Ca -0.06 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.40 2jpq n PRO 72 Cb 0.57 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.53 2jpq n PRO 72 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 2jpq n LYS 73 N -1.19 -4.53 -2.52 0.54 4.01 -1.26 -4.96 118.16 108.26 2jpq n LYS 73 Ca 0.17 3.35 -0.35 0.00 -0.51 0.00 0.00 58.31 60.97 2jpq n LYS 73 Cb 0.19 -4.17 -0.03 0.00 -0.51 0.00 0.00 35.03 30.51 2jpq n LYS 73 CO 0.00 0.00 0.00 -0.08 -1.11 0.00 0.00 177.40 176.21 2jpq s THR 74 N -0.52 3.70 -0.54 -0.18 -1.32 -1.26 -4.99 115.64 110.53 2jpq s THR 74 Ca 0.00 1.16 -0.16 0.00 -1.21 0.00 0.00 61.69 61.48 2jpq s THR 74 Cb 0.00 -3.53 0.12 0.00 -1.51 0.00 0.00 72.50 67.58 2jpq s THR 74 CO 0.00 -0.13 0.50 -2.28 -2.21 0.00 0.00 174.62 170.50 2jpq s HIS 75 N -1.82 3.24 -0.45 9.09 2.46 -1.26 -4.87 115.29 121.68 2jpq s HIS 75 Ca 0.64 -1.23 0.22 0.00 0.47 0.00 0.00 55.06 55.16 2jpq s HIS 75 Cb -0.20 -3.74 -0.08 0.00 -0.13 0.00 0.00 32.58 28.43 2jpq s HIS 75 CO 0.24 -1.01 0.88 1.28 -2.47 0.00 0.00 174.74 173.66 2jpq n LEU 76 N 5.31 0.53 -4.55 8.88 4.77 -1.26 -4.82 117.00 125.85 2jpq n LEU 76 Ca -0.14 -0.01 -0.31 0.00 -0.03 0.00 0.00 56.01 55.53 2jpq n LEU 76 Cb 0.41 -0.06 -0.04 0.00 -2.33 0.00 0.00 43.42 41.40 2jpq n LEU 76 CO 0.53 0.02 1.70 -1.61 -1.33 0.00 0.00 177.39 176.70 2jpq s GLU 77 N -3.28 2.16 -0.07 3.23 8.01 -1.26 -4.90 118.70 122.58 2jpq s GLU 77 Ca 0.01 0.87 -0.03 0.00 0.01 0.00 0.00 54.97 55.83 2jpq s GLU 77 Cb 0.14 -4.63 0.04 0.00 -4.31 0.00 0.00 34.13 25.37 2jpq s GLU 77 CO 0.83 -3.41 0.09 -1.01 0.01 0.00 0.00 175.26 171.78 2jpq s HIS 78 N 11.84 0.00 -0.08 1.61 3.76 -1.26 -5.12 115.29 126.03 2jpq s HIS 78 Ca 0.87 0.30 -0.04 0.00 -0.15 0.00 0.00 55.06 56.03 2jpq s HIS 78 Cb -0.14 -0.44 0.04 0.00 1.11 0.00 0.00 32.58 33.15 2jpq s HIS 78 CO 0.18 -0.25 0.20 -3.38 -0.85 0.00 0.00 174.74 170.64 2jpq s HIS 79 N 2.20 -0.24 0.18 1.40 -3.43 -1.26 -5.16 115.29 108.98 2jpq s HIS 79 Ca 0.04 0.63 -0.03 0.00 -0.80 0.00 0.00 55.06 54.90 2jpq s HIS 79 Cb -0.12 -0.01 -0.05 0.00 -1.43 0.00 0.00 32.58 30.97 2jpq s HIS 79 CO -0.05 -0.19 0.40 -1.01 -2.00 0.00 0.00 174.74 171.89 2jpq s HIS 80 N 1.14 3.48 -0.58 0.38 3.76 -1.26 -5.05 115.29 117.16 2jpq s HIS 80 Ca -0.09 0.46 0.05 0.00 -0.15 0.00 0.00 55.06 55.34 2jpq s HIS 80 Cb -0.10 -1.94 0.18 0.00 1.11 0.00 0.00 32.58 31.83 2jpq s HIS 80 CO -0.07 0.39 0.46 1.58 -0.85 0.00 0.00 174.74 176.25 2jpq n HIS 81 N -0.33 1.60 0.14 1.40 -0.00 -1.26 -4.93 115.22 111.84 2jpq n HIS 81 Ca -0.03 -3.90 -0.01 0.00 0.46 0.00 0.00 57.72 54.24 2jpq n HIS 81 Cb 0.53 -0.29 0.20 0.00 -0.12 0.00 0.00 29.99 30.31 2jpq n HIS 81 CO 0.00 0.00 0.00 1.12 0.46 0.00 0.00 176.34 177.92 2jpq h HIS 82 N 5.29 0.02 0.00 1.57 2.07 -2.09 -3.58 115.15 118.43 2jpq h HIS 82 Ca 0.19 -0.01 0.00 0.00 -2.85 0.00 0.00 60.37 57.71 2jpq h HIS 82 Cb 0.81 -0.00 0.00 0.00 2.57 0.00 0.00 27.41 30.78 2jpq h HIS 82 CO 0.52 0.59 0.00 1.58 -3.07 0.00 0.00 177.93 177.55