#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1yuu s ALA 2 N 0.00 -0.38 -0.12 3.04 0.00 -1.26 -4.80 121.76 118.25 1yuu s ALA 2 Ca 0.00 -0.82 -0.01 0.00 0.00 0.00 0.00 51.96 51.13 1yuu s ALA 2 Cb 0.00 -2.94 0.00 0.00 0.00 0.00 0.00 23.12 20.18 1yuu s ALA 2 CO 0.00 -4.31 0.05 0.00 0.00 0.00 0.00 175.76 171.50 1yuu n ALA 3 N -5.38 -3.13 -2.41 0.00 0.00 -1.26 -5.00 120.51 103.33 1yuu n ALA 3 Ca 0.12 0.22 -0.42 0.00 0.00 0.00 0.00 53.44 53.36 1yuu n ALA 3 Cb 0.60 -0.56 -0.03 0.00 0.00 0.00 0.00 19.45 19.46 1yuu n ALA 3 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 1yuu s GLU 4 N -0.78 4.30 0.37 0.00 1.03 -1.26 -5.02 118.70 117.34 1yuu s GLU 4 Ca 0.02 1.72 -0.27 0.00 0.03 0.00 0.00 54.97 56.47 1yuu s GLU 4 Cb -0.01 -3.65 -0.09 0.00 -0.80 0.00 0.00 34.13 29.59 1yuu s GLU 4 CO 0.27 -0.57 1.27 -1.25 -1.33 0.00 0.00 175.26 173.65 1yuu s PRO 5 N 2.76 4.14 0.55 -4.83 0.04 -1.26 -5.04 135.00 131.36 1yuu s PRO 5 Ca 0.57 2.09 0.05 0.00 0.04 0.00 0.00 61.00 63.75 1yuu s PRO 5 Cb -0.25 -2.86 0.06 0.00 0.04 0.00 0.00 34.50 31.49 1yuu s PRO 5 CO 0.20 -0.33 0.76 -0.51 0.04 0.00 0.00 177.00 177.17 1yuu s LEU 6 N -2.20 3.28 0.88 -3.56 1.43 -1.26 -5.09 118.68 112.17 1yuu s LEU 6 Ca 0.54 -0.43 -0.12 0.00 -1.03 0.00 0.00 54.13 53.09 1yuu s LEU 6 Cb -0.37 -2.29 0.12 0.00 0.03 0.00 0.00 46.19 43.69 1yuu s LEU 6 CO 0.48 -1.23 1.10 0.28 0.23 0.00 0.00 176.35 177.21 1yuu s THR 7 N -2.69 2.57 0.11 5.49 -1.32 -1.26 -4.64 115.64 113.90 1yuu s THR 7 Ca 0.60 0.18 -0.31 0.00 -1.21 0.00 0.00 61.69 60.95 1yuu s THR 7 Cb -0.08 -2.81 -0.10 0.00 -1.51 0.00 0.00 72.50 68.00 1yuu s THR 7 CO 0.38 -0.24 1.59 -0.08 -2.21 0.00 0.00 174.62 174.06 1yuu h GLU 8 N -1.45 -0.63 -0.07 7.08 4.81 -1.99 0.12 114.58 122.45 1yuu h GLU 8 Ca -0.50 0.04 -0.07 0.00 -0.13 0.00 0.00 59.36 58.70 1yuu h GLU 8 Cb 1.30 0.14 -0.01 0.00 0.63 0.00 0.00 28.75 30.81 1yuu h GLU 8 CO 0.58 -0.42 -0.30 -0.07 -0.73 0.00 0.00 179.01 178.08 1yuu h LEU 9 N -0.65 0.13 0.26 1.64 3.38 -1.98 -0.36 115.31 117.72 1yuu h LEU 9 Ca 0.02 -0.04 0.01 0.00 0.09 0.00 0.00 57.88 57.96 1yuu h LEU 9 Cb 0.68 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 41.36 1yuu h LEU 9 CO -0.24 0.43 -0.33 -0.33 0.09 0.00 0.00 178.44 178.06 1yuu h GLU 10 N 0.12 -0.62 -0.51 1.13 5.08 -1.47 0.13 114.58 118.44 1yuu h GLU 10 Ca 0.02 0.04 0.10 0.00 -1.00 0.00 0.00 59.36 58.52 1yuu h GLU 10 Cb 0.59 0.14 -0.10 0.00 0.50 0.00 0.00 28.75 29.88 1yuu h GLU 10 CO 0.04 -0.41 -0.20 0.93 -1.00 0.00 0.00 179.01 178.37 1yuu h GLU 11 N -0.64 -0.08 0.36 2.33 4.39 -0.48 -0.12 114.58 120.35 1yuu h GLU 11 Ca -0.00 0.01 -0.02 0.00 0.34 0.00 0.00 59.36 59.68 1yuu h GLU 11 Cb 0.61 0.02 0.00 0.00 -0.10 0.00 0.00 28.75 29.28 1yuu h GLU 11 CO -0.10 -0.05 -0.18 1.03 -1.16 0.00 0.00 179.01 178.55 1yuu h SER 12 N -0.08 -0.42 0.29 1.42 0.87 -0.64 -0.97 113.55 114.02 1yuu h SER 12 Ca 0.24 0.01 -0.14 0.00 -1.23 0.00 0.00 61.79 60.67 1yuu h SER 12 Cb 0.46 0.11 -0.01 0.00 -0.44 0.00 0.00 62.40 62.51 1yuu h SER 12 CO -0.57 -0.30 -0.56 0.16 -0.53 0.00 0.00 176.83 175.04 1yuu h ILE 13 N -0.49 1.36 -0.10 2.23 -2.65 -0.60 -2.97 117.51 114.28 1yuu h ILE 13 Ca -0.05 -1.87 0.04 0.00 1.03 0.00 0.00 64.86 64.01 1yuu h ILE 13 Cb 0.38 1.91 -0.05 0.00 -2.05 0.00 0.00 36.82 37.00 1yuu h ILE 13 CO 0.08 0.56 -0.23 -0.08 0.03 0.00 0.00 178.15 178.51 1yuu h GLU 14 N 0.22 -0.29 -0.04 0.16 4.22 -0.79 0.00 114.58 118.06 1yuu h GLU 14 Ca 0.00 0.02 0.01 0.00 0.08 0.00 0.00 59.36 59.47 1yuu h GLU 14 Cb 1.05 0.07 -0.00 0.00 0.50 0.00 0.00 28.75 30.37 1yuu h GLU 14 CO 0.09 -0.20 0.05 0.00 -2.18 0.00 0.00 179.01 176.77 1yuu h THR 15 N -0.30 0.52 0.19 0.32 1.03 -1.01 0.20 112.91 113.85 1yuu h THR 15 Ca 0.09 0.00 -0.27 0.00 -0.01 0.00 0.00 66.41 66.22 1yuu h THR 15 Cb 0.44 0.96 0.02 0.00 -1.07 0.00 0.00 68.15 68.50 1yuu h THR 15 CO -0.28 0.00 -1.24 -0.37 -0.01 0.00 0.00 175.52 173.62 1yuu h VAL 16 N 0.00 1.31 -0.52 0.00 -1.51 -1.46 -3.28 116.25 110.80 1yuu h VAL 16 Ca 0.02 -2.58 0.06 0.00 -1.23 0.00 0.00 66.70 62.97 1yuu h VAL 16 Cb 0.12 3.04 -0.05 0.00 -2.13 0.00 0.00 31.29 32.27 1yuu h VAL 16 CO -0.00 0.77 0.22 0.58 -1.23 0.00 0.00 177.57 177.91 1yuu h VAL 17 N -0.11 0.88 -0.28 7.19 2.07 0.12 0.85 116.25 126.97 1yuu h VAL 17 Ca -0.23 -0.15 -0.00 0.00 0.82 0.00 0.00 66.70 67.14 1yuu h VAL 17 Cb 1.91 0.41 -0.01 0.00 -1.52 0.00 0.00 31.29 32.08 1yuu h VAL 17 CO 0.19 0.08 0.18 0.00 0.02 0.00 0.00 177.57 178.04 1yuu h THR 18 N 0.43 1.09 -0.35 2.57 1.03 -0.91 0.21 112.91 116.98 1yuu h THR 18 Ca 0.24 -0.21 0.03 0.00 -0.01 0.00 0.00 66.41 66.45 1yuu h THR 18 Cb 0.21 0.73 -0.03 0.00 -1.07 0.00 0.00 68.15 67.99 1yuu h THR 18 CO -0.21 0.09 0.17 0.74 -0.01 0.00 0.00 175.52 176.31 1yuu h THR 19 N 0.37 0.98 0.06 0.00 2.02 -1.46 0.11 112.91 114.98 1yuu h THR 19 Ca 0.10 -0.12 0.03 0.00 0.77 0.00 0.00 66.41 67.18 1yuu h THR 19 Cb -0.00 0.59 -0.05 0.00 -1.74 0.00 0.00 68.15 66.95 1yuu h THR 19 CO -0.02 0.07 -0.40 0.15 0.37 0.00 0.00 175.52 175.69 1yuu h PHE 20 N 0.36 -1.12 -0.44 3.16 3.04 -0.65 -1.84 116.94 119.45 1yuu h PHE 20 Ca 0.15 0.03 -0.14 0.00 3.98 0.00 0.00 57.97 61.99 1yuu h PHE 20 Cb 0.06 0.48 -0.01 0.00 2.56 0.00 0.00 35.95 39.04 1yuu h PHE 20 CO -0.10 -0.49 -0.27 0.35 -2.02 0.00 0.00 178.31 175.78 1yuu h PHE 21 N -0.59 1.10 0.78 0.41 3.57 0.17 0.17 116.94 122.55 1yuu h PHE 21 Ca 0.04 -0.28 -0.03 0.00 3.53 0.00 0.00 57.97 61.22 1yuu h PHE 21 Cb 0.65 -0.25 -0.00 0.00 2.79 0.00 0.00 35.95 39.13 1yuu h PHE 21 CO -0.38 1.10 -0.48 1.79 -2.23 0.00 0.00 178.31 178.11 1yuu h THR 22 N 0.81 0.00 -0.94 4.41 1.35 -0.86 -3.07 112.91 114.61 1yuu h THR 22 Ca 0.09 0.00 0.22 0.00 -0.55 0.00 0.00 66.41 66.17 1yuu h THR 22 Cb 0.84 0.00 -0.12 0.00 -1.73 0.00 0.00 68.15 67.15 1yuu h THR 22 CO 0.07 0.00 0.50 -0.26 -0.25 0.00 0.00 175.52 175.58 1yuu h PHE 23 N -1.18 0.84 -0.36 4.73 0.04 -0.75 -1.45 116.94 118.81 1yuu h PHE 23 Ca -0.11 0.04 0.11 0.00 2.80 0.00 0.00 57.97 60.81 1yuu h PHE 23 Cb 0.95 -0.23 -0.01 0.00 2.20 0.00 0.00 35.95 38.86 1yuu h PHE 23 CO -0.10 0.05 0.40 0.00 -0.60 0.00 0.00 178.31 178.06 1yuu h ALA 24 N 1.69 2.05 -0.50 2.45 0.00 -0.58 0.35 119.26 124.73 1yuu h ALA 24 Ca 0.58 -0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.52 1yuu h ALA 24 Cb 1.05 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.84 1yuu h ALA 24 CO -0.47 -0.58 0.33 0.07 0.00 0.00 0.00 179.25 178.59 1yuu h ARG 25 N 0.00 0.51 -0.22 0.00 0.11 -1.30 -3.21 114.38 110.26 1yuu h ARG 25 Ca 0.17 -0.03 0.06 0.00 0.10 0.00 0.00 59.98 60.28 1yuu h ARG 25 Cb 0.96 -0.11 -0.06 0.00 1.11 0.00 0.00 29.97 31.87 1yuu h ARG 25 CO -0.00 0.34 -0.18 0.37 0.10 0.00 0.00 179.97 180.60 1yuu h GLN 26 N 0.52 -0.17 -5.93 0.08 5.75 -1.11 -3.42 115.11 110.83 1yuu h GLN 26 Ca 0.20 0.01 -0.61 0.00 -0.15 0.00 0.00 58.65 58.10 1yuu h GLN 26 Cb 0.16 0.04 -0.13 0.00 1.07 0.00 0.00 27.48 28.62 1yuu h GLN 26 CO -0.05 -0.11 -0.66 -1.21 -2.65 0.00 0.00 178.83 174.14 1yuu s GLU 27 N -6.13 1.87 0.00 1.69 2.02 -1.26 -5.06 118.70 111.83 1yuu s GLU 27 Ca -0.14 -1.92 0.00 0.00 0.02 0.00 0.00 54.97 52.93 1yuu s GLU 27 Cb 0.12 -1.74 0.00 0.00 0.10 0.00 0.00 34.13 32.61 1yuu s GLU 27 CO 0.68 0.13 0.00 0.41 0.02 0.00 0.00 175.26 176.50 1yuu n GLY 28 N -0.83 0.00 2.08 -1.39 0.00 -1.26 -4.55 105.19 99.24 1yuu n GLY 28 Ca -0.05 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 45.95 1yuu n GLY 28 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1yuu n ARG 29 N 0.62 -3.41 -0.54 1.61 3.00 -1.26 -4.52 116.66 112.16 1yuu n ARG 29 Ca 0.00 2.67 -0.24 0.00 -0.01 0.00 0.00 57.85 60.27 1yuu n ARG 29 Cb 0.00 -3.60 -0.04 0.00 0.00 0.00 0.00 32.46 28.82 1yuu n ARG 29 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.63 177.99 1yuu n LYS 30 N 1.23 0.89 0.04 5.56 2.85 -1.21 -2.23 118.16 125.28 1yuu n LYS 30 Ca -0.14 -1.14 0.00 0.00 -1.05 0.00 0.00 58.31 55.98 1yuu n LYS 30 Cb 0.21 -2.41 0.00 0.00 -0.65 0.00 0.00 35.03 32.18 1yuu n LYS 30 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 177.40 173.88 1yuu n ASP 31 N 6.07 -0.67 -4.70 -5.58 2.03 -1.26 -4.87 116.55 107.56 1yuu n ASP 31 Ca 0.32 0.25 -0.41 0.00 0.52 0.00 0.00 54.79 55.47 1yuu n ASP 31 Cb 0.20 0.86 -0.04 0.00 -0.72 0.00 0.00 41.12 41.42 1yuu n ASP 31 CO 0.00 0.00 0.00 -0.44 -1.92 0.00 0.00 177.20 174.84 1yuu s SER 32 N -2.00 7.06 0.30 1.67 0.01 -0.95 -4.24 113.70 115.56 1yuu s SER 32 Ca 0.00 1.29 -0.22 0.00 1.31 0.00 0.00 55.95 58.33 1yuu s SER 32 Cb 0.00 -2.46 -0.09 0.00 0.21 0.00 0.00 66.02 63.68 1yuu s SER 32 CO 0.00 -0.24 0.85 -0.76 0.41 0.00 0.00 173.24 173.50 1yuu s LEU 33 N 1.27 4.25 0.33 2.44 2.01 0.17 -4.63 118.68 124.51 1yuu s LEU 33 Ca 0.41 1.61 0.09 0.00 0.01 0.00 0.00 54.13 56.25 1yuu s LEU 33 Cb -0.18 -3.96 -0.06 0.00 0.01 0.00 0.00 46.19 42.00 1yuu s LEU 33 CO 0.19 -0.09 -0.10 -0.44 1.01 0.00 0.00 176.35 176.91 1yuu s SER 34 N -1.78 3.55 0.22 2.29 0.01 -1.26 -0.24 113.70 116.49 1yuu s SER 34 Ca 0.50 -1.18 -0.02 0.00 1.31 0.00 0.00 55.95 56.56 1yuu s SER 34 Cb -0.16 -0.31 0.22 0.00 0.21 0.00 0.00 66.02 65.98 1yuu s SER 34 CO 0.20 -0.21 1.61 1.62 0.41 0.00 0.00 173.24 176.88 1yuu h VAL 35 N 2.09 1.29 -0.05 3.43 3.04 -1.98 0.36 116.25 124.43 1yuu h VAL 35 Ca -0.41 -1.49 -0.02 0.00 -1.01 0.00 0.00 66.70 63.77 1yuu h VAL 35 Cb 1.25 1.46 -0.00 0.00 -2.01 0.00 0.00 31.29 31.99 1yuu h VAL 35 CO 0.69 0.48 -0.04 -1.13 -1.01 0.00 0.00 177.57 176.56 1yuu h ASN 36 N 0.51 0.12 -0.65 3.17 -1.24 -1.97 -0.68 115.58 114.84 1yuu h ASN 36 Ca 0.05 -0.46 0.11 0.00 0.71 0.00 0.00 56.30 56.71 1yuu h ASN 36 Cb 0.85 -0.03 -0.12 0.00 0.73 0.00 0.00 38.32 39.75 1yuu h ASN 36 CO 0.07 0.55 -0.37 -0.33 -1.29 0.00 0.00 177.43 176.07 1yuu h GLU 37 N -0.32 -0.15 -0.04 6.67 5.08 -1.88 0.29 114.58 124.24 1yuu h GLU 37 Ca 0.01 0.01 0.03 0.00 -1.00 0.00 0.00 59.36 58.41 1yuu h GLU 37 Cb 0.52 0.03 -0.06 0.00 0.50 0.00 0.00 28.75 29.74 1yuu h GLU 37 CO 0.01 -0.10 -0.41 0.35 -1.00 0.00 0.00 179.01 177.87 1yuu h PHE 38 N -0.15 -1.16 -0.81 4.33 3.57 -0.77 -0.17 116.94 121.79 1yuu h PHE 38 Ca 0.24 0.04 0.02 0.00 3.53 0.00 0.00 57.97 61.79 1yuu h PHE 38 Cb 0.56 0.51 -0.04 0.00 2.79 0.00 0.00 35.95 39.77 1yuu h PHE 38 CO -0.69 -0.48 0.53 -0.22 -2.23 0.00 0.00 178.31 175.22 1yuu h LYS 39 N -0.54 1.04 -0.99 1.11 3.64 0.06 -1.71 116.57 119.18 1yuu h LYS 39 Ca 0.06 -0.06 0.08 0.00 -1.27 0.00 0.00 60.65 59.45 1yuu h LYS 39 Cb 0.64 -0.23 -0.07 0.00 -0.41 0.00 0.00 32.23 32.15 1yuu h LYS 39 CO -0.33 0.69 0.64 0.93 -2.27 0.00 0.00 179.45 179.10 1yuu h GLU 40 N 1.07 1.09 -0.21 1.90 5.08 -0.00 0.09 114.58 123.59 1yuu h GLU 40 Ca 0.31 -0.07 -0.01 0.00 -1.00 0.00 0.00 59.36 58.59 1yuu h GLU 40 Cb -0.08 -0.24 -0.01 0.00 0.50 0.00 0.00 28.75 28.92 1yuu h GLU 40 CO -0.08 0.72 0.08 1.25 -1.00 0.00 0.00 179.01 179.98 1yuu h LEU 41 N 1.12 0.30 0.29 1.33 7.12 -0.10 0.17 115.31 125.54 1yuu h LEU 41 Ca 0.44 -0.17 -0.01 0.00 0.13 0.00 0.00 57.88 58.26 1yuu h LEU 41 Cb 0.23 -0.08 0.00 0.00 -0.53 0.00 0.00 40.66 40.29 1yuu h LEU 41 CO -0.18 0.39 -0.14 -0.37 -0.13 0.00 0.00 178.44 178.01 1yuu h VAL 42 N 0.19 0.73 -0.59 1.05 -1.51 -1.26 0.38 116.25 115.24 1yuu h VAL 42 Ca 0.07 -0.58 0.12 0.00 -1.23 0.00 0.00 66.70 65.08 1yuu h VAL 42 Cb 0.19 1.03 -0.10 0.00 -2.13 0.00 0.00 31.29 30.28 1yuu h VAL 42 CO -0.00 0.11 -0.00 0.74 -1.23 0.00 0.00 177.57 177.19 1yuu h THR 43 N -0.72 0.52 0.02 7.19 2.02 -0.90 0.00 112.91 121.05 1yuu h THR 43 Ca -0.04 -0.04 -0.13 0.00 0.77 0.00 0.00 66.41 66.97 1yuu h THR 43 Cb 0.49 0.40 0.01 0.00 -1.74 0.00 0.00 68.15 67.31 1yuu h THR 43 CO 0.07 0.02 -0.52 -0.61 0.37 0.00 0.00 175.52 174.85 1yuu h GLN 44 N 0.12 0.31 0.00 6.66 4.15 -0.64 -3.43 115.11 122.27 1yuu h GLN 44 Ca 0.30 -0.37 0.00 0.00 0.77 0.00 0.00 58.65 59.36 1yuu h GLN 44 Cb 0.48 0.11 0.00 0.00 0.21 0.00 0.00 27.48 28.28 1yuu h GLN 44 CO -0.50 1.08 -0.03 1.04 -1.93 0.00 0.00 178.83 178.49 1yuu n GLN 45 N -4.29 0.72 -3.41 1.69 6.02 0.12 -4.80 117.38 113.43 1yuu n GLN 45 Ca -0.11 -0.79 -0.27 0.00 -0.01 0.00 0.00 57.00 55.82 1yuu n GLN 45 Cb 0.65 -0.63 -0.08 0.00 1.02 0.00 0.00 30.24 31.19 1yuu n GLN 45 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 177.06 177.33 1yuu n LEU 46 N -0.14 3.70 -0.16 1.08 7.99 -0.03 -4.93 117.00 124.51 1yuu n LEU 46 Ca 0.00 -5.43 -0.11 0.00 -0.01 0.00 0.00 56.01 50.45 1yuu n LEU 46 Cb 0.45 -0.64 0.00 0.00 -0.11 0.00 0.00 43.42 43.13 1yuu n LEU 46 CO 0.00 2.06 0.66 1.55 -1.51 0.00 0.00 177.39 180.16 1yuu h PRO 47 N 4.15 0.99 0.00 3.23 0.13 -1.87 -3.31 132.00 135.32 1yuu h PRO 47 Ca 0.20 -0.43 -0.41 0.00 -0.87 0.00 0.00 66.00 64.49 1yuu h PRO 47 Cb 0.66 -0.03 -0.06 0.00 0.13 0.00 0.00 31.00 31.70 1yuu h PRO 47 CO 0.83 1.11 -2.24 1.58 -0.23 0.00 0.00 178.00 179.04 1yuu n HIS 48 N -4.11 0.21 0.18 1.56 -0.00 -1.26 -4.38 115.22 107.41 1yuu n HIS 48 Ca -0.00 0.09 -0.10 0.00 0.46 0.00 0.00 57.72 58.17 1yuu n HIS 48 Cb 0.47 -1.00 -0.05 0.00 -0.12 0.00 0.00 29.99 29.28 1yuu n HIS 48 CO 0.00 0.00 0.00 1.25 0.46 0.00 0.00 176.34 178.05 1yuu h LEU 49 N -1.00 -0.76 -5.14 0.27 5.85 -1.95 -3.30 115.31 109.29 1yuu h LEU 49 Ca -0.61 0.06 -0.62 0.00 0.84 0.00 0.00 57.88 57.54 1yuu h LEU 49 Cb 1.53 0.24 -0.40 0.00 0.37 0.00 0.00 40.66 42.41 1yuu h LEU 49 CO -0.37 -0.38 -0.41 0.18 -0.34 0.00 0.00 178.44 177.12 1yuu n LEU 50 N -4.05 5.00 -1.15 2.25 4.77 -1.25 -4.85 117.00 117.72 1yuu n LEU 50 Ca -0.07 -5.48 0.00 0.00 -0.03 0.00 0.00 56.01 50.43 1yuu n LEU 50 Cb 0.26 -0.62 0.00 0.00 -2.33 0.00 0.00 43.42 40.73 1yuu n LEU 50 CO 0.15 2.26 0.28 2.29 -1.33 0.00 0.00 177.39 181.04 1yuu n LYS 51 N -0.31 0.47 -0.86 3.23 -0.00 -1.24 -3.82 118.16 115.61 1yuu n LYS 51 Ca 0.36 0.00 -0.07 0.00 -0.00 0.00 0.00 58.31 58.60 1yuu n LYS 51 Cb 0.45 -1.27 0.20 0.00 -0.00 0.00 0.00 35.03 34.41 1yuu n LYS 51 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.40 173.93 1yuu n ASP 52 N 0.96 2.71 0.11 -5.58 2.03 -1.26 -4.77 116.55 110.75 1yuu n ASP 52 Ca 0.00 -3.73 0.15 0.00 0.52 0.00 0.00 54.79 51.73 1yuu n ASP 52 Cb 0.23 -0.66 0.67 0.00 -0.72 0.00 0.00 41.12 40.64 1yuu n ASP 52 CO 0.00 0.00 0.00 -0.37 -1.92 0.00 0.00 177.20 174.91 1yuu h VAL 53 N 1.05 0.85 -0.89 5.18 -1.51 -1.97 0.28 116.25 119.23 1yuu h VAL 53 Ca 0.28 -0.00 0.08 0.00 -1.23 0.00 0.00 66.70 65.82 1yuu h VAL 53 Cb 1.83 0.84 -0.06 0.00 -2.13 0.00 0.00 31.29 31.78 1yuu h VAL 53 CO 0.49 0.00 0.58 1.23 -1.23 0.00 0.00 177.57 178.64 1yuu h GLY 54 N 0.00 1.29 -4.45 5.19 0.00 -1.94 -2.42 103.07 100.74 1yuu h GLY 54 Ca 0.15 -0.39 -0.65 0.00 0.00 0.00 0.00 47.33 46.43 1yuu h GLY 54 CO -0.00 0.26 0.05 1.44 0.00 0.00 0.00 176.54 178.29 1yuu n SER 55 N -4.50 6.07 -0.05 0.19 7.64 0.94 -4.66 113.62 119.24 1yuu n SER 55 Ca 0.14 -3.77 -0.13 0.00 1.01 0.00 0.00 58.87 56.12 1yuu n SER 55 Cb 0.24 -0.70 -0.12 0.00 -1.01 0.00 0.00 64.21 62.62 1yuu n SER 55 CO 0.00 0.00 0.00 0.25 -3.01 0.00 0.00 175.04 172.28 1yuu h LEU 56 N 2.55 -0.01 -0.95 -3.43 7.12 -1.07 -3.33 115.31 116.19 1yuu h LEU 56 Ca 0.44 -0.82 -0.06 0.00 0.13 0.00 0.00 57.88 57.57 1yuu h LEU 56 Cb 0.74 0.00 -0.02 0.00 -0.53 0.00 0.00 40.66 40.85 1yuu h LEU 56 CO 1.13 0.84 0.06 0.44 -0.13 0.00 0.00 178.44 180.78 1yuu h ASP 57 N -0.88 0.78 -0.94 1.25 5.19 -1.83 0.45 116.42 120.44 1yuu h ASP 57 Ca -0.00 -0.17 0.04 0.00 -0.62 0.00 0.00 57.03 56.28 1yuu h ASP 57 Cb 0.83 -0.21 -0.06 0.00 0.18 0.00 0.00 39.33 40.08 1yuu h ASP 57 CO 0.00 0.81 0.61 1.05 -3.12 0.00 0.00 179.24 178.59 1yuu h GLU 58 N 0.78 1.14 -0.08 3.56 4.11 -1.93 -0.43 114.58 121.73 1yuu h GLU 58 Ca 0.16 -0.07 0.01 0.00 0.07 0.00 0.00 59.36 59.53 1yuu h GLU 58 Cb 0.39 -0.26 -0.01 0.00 0.50 0.00 0.00 28.75 29.37 1yuu h GLU 58 CO 0.01 0.76 0.01 0.87 0.07 0.00 0.00 179.01 180.73 1yuu h LYS 59 N 1.18 0.04 -0.41 1.06 6.56 -0.36 0.15 116.57 124.79 1yuu h LYS 59 Ca 0.38 -0.00 0.09 0.00 -1.06 0.00 0.00 60.65 60.05 1yuu h LYS 59 Cb 0.01 -0.01 -0.09 0.00 -0.57 0.00 0.00 32.23 31.57 1yuu h LYS 59 CO -0.12 0.03 -0.22 1.98 -2.06 0.00 0.00 179.45 179.05 1yuu h MET 60 N 0.04 -0.14 -0.60 3.15 1.85 -0.12 0.17 114.93 119.29 1yuu h MET 60 Ca 0.04 0.01 0.08 0.00 -0.61 0.00 0.00 59.70 59.22 1yuu h MET 60 Cb 0.04 0.03 -0.06 0.00 0.43 0.00 0.00 31.60 32.03 1yuu h MET 60 CO -0.06 -0.09 0.26 -0.22 -0.40 0.00 0.00 176.91 176.40 1yuu h LYS 61 N -0.14 0.46 -0.80 0.39 3.64 -0.75 0.19 116.57 119.55 1yuu h LYS 61 Ca 0.20 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.55 1yuu h LYS 61 Cb 0.45 -0.10 -0.04 0.00 -0.41 0.00 0.00 32.23 32.13 1yuu h LYS 61 CO -0.50 0.31 0.50 1.03 -2.27 0.00 0.00 179.45 178.51 1yuu h SER 62 N 0.48 0.95 0.15 4.20 0.87 0.13 -3.11 113.55 117.21 1yuu h SER 62 Ca 0.29 -0.05 -0.01 0.00 -1.23 0.00 0.00 61.79 60.79 1yuu h SER 62 Cb 0.30 -0.24 0.00 0.00 -0.44 0.00 0.00 62.40 62.03 1yuu h SER 62 CO -0.26 0.72 -0.07 -0.07 -0.53 0.00 0.00 176.83 176.62 1yuu h LEU 63 N 1.10 -0.17 -7.21 2.23 4.07 -0.06 -3.36 115.31 111.90 1yuu h LEU 63 Ca 0.29 -0.35 -0.55 0.00 0.08 0.00 0.00 57.88 57.35 1yuu h LEU 63 Cb -0.07 0.05 -0.02 0.00 1.08 0.00 0.00 40.66 41.69 1yuu h LEU 63 CO -0.06 0.31 1.97 -0.67 -1.08 0.00 0.00 178.44 178.92 1yuu n ASP 64 N -4.96 3.38 -0.09 -0.43 2.03 0.59 -4.76 116.55 112.31 1yuu n ASP 64 Ca -0.08 -2.76 0.26 0.00 0.52 0.00 0.00 54.79 52.73 1yuu n ASP 64 Cb 0.26 -1.54 0.71 0.00 -0.72 0.00 0.00 41.12 39.84 1yuu n ASP 64 CO 0.00 0.00 0.00 -0.37 -1.92 0.00 0.00 177.20 174.91 1yuu h VAL 65 N 5.21 0.40 0.01 5.18 -1.51 -1.72 0.20 116.25 124.01 1yuu h VAL 65 Ca 0.38 0.00 -0.19 0.00 -1.23 0.00 0.00 66.70 65.66 1yuu h VAL 65 Cb 0.80 0.52 -0.02 0.00 -2.13 0.00 0.00 31.29 30.45 1yuu h VAL 65 CO 1.59 0.00 -0.90 0.78 -1.23 0.00 0.00 177.57 177.82 1yuu h ASN 66 N 0.00 0.07 -5.71 4.19 4.21 -1.88 -3.48 115.58 112.98 1yuu h ASN 66 Ca 0.35 -0.06 -0.33 0.00 1.21 0.00 0.00 56.30 57.47 1yuu h ASN 66 Cb 1.64 -0.02 0.15 0.00 -1.12 0.00 0.00 38.32 38.97 1yuu h ASN 66 CO -0.00 0.93 -0.81 1.67 -1.29 0.00 0.00 177.43 177.92 1yuu n GLN 67 N -3.53 -5.00 -0.00 0.81 7.27 0.69 -4.97 117.38 112.65 1yuu n GLN 67 Ca -0.01 0.79 0.06 0.00 0.07 0.00 0.00 57.00 57.91 1yuu n GLN 67 Cb 0.84 -5.65 -0.08 0.00 2.41 0.00 0.00 30.24 27.76 1yuu n GLN 67 CO 0.00 0.00 0.00 -0.40 0.07 0.00 0.00 177.06 176.73 1yuu n ASP 68 N -3.12 1.10 0.00 1.69 5.68 -1.26 -5.02 116.55 115.62 1yuu n ASP 68 Ca -0.23 -0.52 0.00 0.00 -0.50 0.00 0.00 54.79 53.54 1yuu n ASP 68 Cb 0.66 1.18 0.00 0.00 -1.14 0.00 0.00 41.12 41.82 1yuu n ASP 68 CO 0.00 0.00 0.00 -1.20 -1.33 0.00 0.00 177.20 174.67 1yuu n SER 69 N -1.48 -1.13 -4.61 -1.12 7.64 -1.26 -4.99 113.62 106.66 1yuu n SER 69 Ca 0.01 0.00 -0.42 0.00 1.01 0.00 0.00 58.87 59.47 1yuu n SER 69 Cb 0.22 -0.85 -0.05 0.00 -1.01 0.00 0.00 64.21 62.53 1yuu n SER 69 CO 0.00 0.00 0.00 -1.61 -3.01 0.00 0.00 175.04 170.42 1yuu s GLU 70 N -0.34 3.89 -1.16 1.43 2.02 -1.26 -4.44 118.70 118.84 1yuu s GLU 70 Ca 0.00 0.54 -0.19 0.00 0.02 0.00 0.00 54.97 55.34 1yuu s GLU 70 Cb 0.00 -3.76 0.08 0.00 0.10 0.00 0.00 34.13 30.55 1yuu s GLU 70 CO 0.00 -0.78 1.54 -0.51 0.02 0.00 0.00 175.26 175.53 1yuu s LEU 71 N 3.12 4.02 0.78 1.80 2.01 0.67 -4.81 118.68 126.26 1yuu s LEU 71 Ca 0.34 -2.16 -0.14 0.00 0.01 0.00 0.00 54.13 52.18 1yuu s LEU 71 Cb -0.13 -2.53 0.06 0.00 0.01 0.00 0.00 46.19 43.59 1yuu s LEU 71 CO 0.15 -1.21 1.17 1.17 1.01 0.00 0.00 176.35 178.64 1yuu n LYS 72 N 8.00 0.31 -0.38 1.70 3.00 -1.26 -0.66 118.16 128.87 1yuu n LYS 72 Ca 0.40 0.18 -0.02 0.00 -0.00 0.00 0.00 58.31 58.87 1yuu n LYS 72 Cb 0.47 -2.41 0.03 0.00 0.00 0.00 0.00 35.03 33.12 1yuu n LYS 72 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.40 177.74 1yuu n PHE 73 N -3.06 -0.02 0.12 5.64 -0.00 -1.26 0.18 117.46 119.06 1yuu n PHE 73 Ca 0.14 1.22 0.02 0.00 -0.00 0.00 0.00 57.45 58.83 1yuu n PHE 73 Cb 0.50 -0.84 0.37 0.00 -0.00 0.00 0.00 39.48 39.51 1yuu n PHE 73 CO 0.00 0.00 0.00 -0.97 -0.00 0.00 0.00 176.76 175.79 1yuu h ASN 74 N 0.00 0.21 0.46 -2.13 -0.73 -1.96 0.87 115.58 112.30 1yuu h ASN 74 Ca 0.33 -0.05 -0.02 0.00 1.87 0.00 0.00 56.30 58.42 1yuu h ASN 74 Cb 0.57 -0.06 0.00 0.00 0.27 0.00 0.00 38.32 39.11 1yuu h ASN 74 CO -0.98 0.41 -0.22 -0.33 -0.37 0.00 0.00 177.43 175.94 1yuu h GLU 75 N 0.21 -0.60 -0.81 6.67 5.08 -0.57 -3.32 114.58 121.24 1yuu h GLU 75 Ca 0.04 0.04 0.17 0.00 -1.00 0.00 0.00 59.36 58.61 1yuu h GLU 75 Cb 0.45 0.14 -0.11 0.00 0.50 0.00 0.00 28.75 29.72 1yuu h GLU 75 CO 0.03 -0.40 0.30 -0.92 -1.00 0.00 0.00 179.01 177.03 1yuu h TYR 76 N -1.07 0.50 -1.00 4.33 3.20 -0.56 -0.81 116.97 121.56 1yuu h TYR 76 Ca -0.06 0.04 0.40 0.00 3.14 0.00 0.00 58.73 62.25 1yuu h TYR 76 Cb 0.47 -0.10 -0.18 0.00 1.54 0.00 0.00 36.73 38.46 1yuu h TYR 76 CO 0.01 -0.01 0.48 2.35 -1.64 0.00 0.00 178.16 179.35 1yuu h TRP 77 N 0.39 0.72 -0.96 -3.82 7.01 -0.92 -0.48 115.95 117.89 1yuu h TRP 77 Ca 0.47 0.04 0.30 0.00 2.11 0.00 0.00 58.89 61.81 1yuu h TRP 77 Cb 0.80 -0.14 -0.17 0.00 -2.10 0.00 0.00 29.16 27.54 1yuu h TRP 77 CO -0.18 -0.47 0.21 -0.09 -2.79 0.00 0.00 178.44 175.12 1yuu h ARG 78 N 0.00 0.07 -0.38 2.65 9.65 -1.29 0.48 114.38 125.56 1yuu h ARG 78 Ca 0.82 -0.00 0.07 0.00 -1.10 0.00 0.00 59.98 59.77 1yuu h ARG 78 Cb 2.13 -0.01 -0.07 0.00 -1.39 0.00 0.00 29.97 30.63 1yuu h ARG 78 CO -0.79 0.04 -0.04 1.25 2.80 0.00 0.00 179.97 183.23 1yuu h LEU 79 N 0.07 -0.24 -0.27 3.80 5.85 -1.31 0.36 115.31 123.57 1yuu h LEU 79 Ca 0.65 0.10 -0.21 0.00 0.84 0.00 0.00 57.88 59.26 1yuu h LEU 79 Cb 1.44 0.19 0.00 0.00 0.37 0.00 0.00 40.66 42.67 1yuu h LEU 79 CO -0.81 -0.08 -0.77 0.40 -0.34 0.00 0.00 178.44 176.84 1yuu h ILE 80 N 0.06 1.33 -0.72 4.05 2.04 -0.37 0.18 117.51 124.07 1yuu h ILE 80 Ca 0.18 -2.08 0.09 0.00 1.00 0.00 0.00 64.86 64.05 1yuu h ILE 80 Cb 0.27 2.08 -0.11 0.00 -0.74 0.00 0.00 36.82 38.31 1yuu h ILE 80 CO -0.34 0.64 -0.51 1.23 0.00 0.00 0.00 178.15 179.16 1yuu h GLY 81 N 0.93 -0.67 1.55 5.37 0.00 0.01 -3.25 103.07 107.01 1yuu h GLY 81 Ca -0.05 0.68 -0.29 0.00 0.00 0.00 0.00 47.33 47.68 1yuu h GLY 81 CO 0.15 -0.08 -1.29 0.83 0.00 0.00 0.00 176.54 176.14 1yuu h GLU 82 N -0.17 0.33 -0.96 4.80 4.39 0.44 -3.13 114.58 120.28 1yuu h GLU 82 Ca 0.16 -0.57 0.14 0.00 0.34 0.00 0.00 59.36 59.44 1yuu h GLU 82 Cb 0.52 0.21 -0.15 0.00 -0.10 0.00 0.00 28.75 29.24 1yuu h GLU 82 CO -0.78 1.27 -0.40 1.28 -1.16 0.00 0.00 179.01 179.21 1yuu n LEU 83 N -3.58 -0.68 0.29 1.33 4.32 0.55 -0.09 117.00 119.15 1yuu n LEU 83 Ca -0.10 1.68 0.15 0.00 -0.02 0.00 0.00 56.01 57.72 1yuu n LEU 83 Cb 1.04 -0.36 0.89 0.00 -1.62 0.00 0.00 43.42 43.37 1yuu n LEU 83 CO 0.55 -1.49 1.10 0.00 -1.22 0.00 0.00 177.39 176.33 1yuu h ALA 84 N 1.21 1.44 0.00 -1.18 0.00 -1.63 -1.79 119.26 117.31 1yuu h ALA 84 Ca 0.31 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 55.13 1yuu h ALA 84 Cb 0.55 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 1yuu h ALA 84 CO -0.95 0.03 -0.34 -0.22 0.00 0.00 0.00 179.25 177.78 1yuu h LYS 85 N 0.00 0.00 -0.99 0.00 3.64 -0.60 -3.40 116.57 115.22 1yuu h LYS 85 Ca -0.00 0.00 0.08 0.00 -1.27 0.00 0.00 60.65 59.46 1yuu h LYS 85 Cb 0.08 0.00 -0.07 0.00 -0.41 0.00 0.00 32.23 31.82 1yuu h LYS 85 CO 0.00 0.94 0.63 0.93 -2.27 0.00 0.00 179.45 179.69 1yuu h GLU 86 N -1.00 1.07 -1.39 1.90 4.39 0.00 0.10 114.58 119.66 1yuu h GLU 86 Ca -0.09 -0.06 0.40 0.00 0.34 0.00 0.00 59.36 59.95 1yuu h GLU 86 Cb 1.03 -0.24 -0.06 0.00 -0.10 0.00 0.00 28.75 29.38 1yuu h GLU 86 CO -0.06 0.71 1.07 0.97 -1.16 0.00 0.00 179.01 180.55 1yuu h ILE 87 N 1.10 0.21 0.00 3.13 2.10 -1.55 0.07 117.51 122.57 1yuu h ILE 87 Ca 0.45 0.00 0.00 0.00 1.08 0.00 0.00 64.86 66.39 1yuu h ILE 87 Cb 0.27 0.23 0.00 0.00 -1.09 0.00 0.00 36.82 36.23 1yuu h ILE 87 CO -0.20 0.00 -0.64 -2.11 -1.08 0.00 0.00 178.15 174.12 1yuu n ARG 88 N -3.94 0.34 0.10 2.19 1.85 -0.50 -4.81 116.66 111.88 1yuu n ARG 88 Ca 0.31 0.13 0.16 0.00 -1.00 0.00 0.00 57.85 57.45 1yuu n ARG 88 Cb 1.51 -1.08 0.68 0.00 -1.05 0.00 0.00 32.46 32.52 1yuu n ARG 88 CO 0.00 0.00 0.00 -0.22 -0.01 0.00 0.00 177.63 177.40 1yuu h LYS 89 N -0.64 0.00 -0.79 2.89 3.64 -0.41 -1.69 116.57 119.57 1yuu h LYS 89 Ca 0.00 0.00 0.21 0.00 -1.27 0.00 0.00 60.65 59.59 1yuu h LYS 89 Cb 0.64 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 32.42 1yuu h LYS 89 CO 0.00 0.00 0.55 -0.22 -2.27 0.00 0.00 179.45 177.51 1yuu h LYS 90 N 0.00 0.14 0.00 1.90 1.63 -1.22 -3.34 116.57 115.68 1yuu h LYS 90 Ca 0.16 -0.01 0.00 0.00 -0.85 0.00 0.00 60.65 59.95 1yuu h LYS 90 Cb 0.64 -0.03 0.00 0.00 -0.60 0.00 0.00 32.23 32.23 1yuu h LYS 90 CO -0.00 0.10 -0.12 1.63 -3.45 0.00 0.00 179.45 177.61 1yuu n LYS 91 N -4.38 0.07 -2.37 1.90 4.76 -1.13 -5.08 118.16 111.93 1yuu n LYS 91 Ca 0.16 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.60 1yuu n LYS 91 Cb 0.76 -0.56 0.00 0.00 -1.84 0.00 0.00 35.03 33.40 1yuu n LYS 91 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 1yuu n ASP 92 N -1.48 0.00 0.00 4.39 2.03 -0.65 -4.75 116.55 116.09 1yuu n ASP 92 Ca 0.00 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.31 1yuu n ASP 92 Cb 0.06 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.46 1yuu n ASP 92 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1yuu n LEU 93 N -0.50 0.12 -0.41 -2.67 -0.00 -1.26 -4.69 117.00 107.59 1yuu n LEU 93 Ca 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 56.01 55.92 1yuu n LEU 93 Cb 0.00 0.00 -0.07 0.00 -0.00 0.00 0.00 43.42 43.35 1yuu n LEU 93 CO 0.00 -0.28 0.49 0.29 -0.00 0.00 0.00 177.39 177.90 1yuu n LYS 94 N -2.26 -0.39 -2.61 1.47 4.76 -1.26 -0.53 118.16 117.35 1yuu n LYS 94 Ca 0.00 1.49 -0.32 0.00 -2.87 0.00 0.00 58.31 56.61 1yuu n LYS 94 Cb 0.06 -2.19 -0.01 0.00 -1.84 0.00 0.00 35.03 31.05 1yuu n LYS 94 CO 0.00 0.00 0.00 0.44 -1.37 0.00 0.00 177.40 176.47 1yuu n ILE 95 N -5.27 3.54 -0.64 -0.18 -5.35 -1.26 -4.95 119.36 105.25 1yuu n ILE 95 Ca 0.04 -5.30 -0.17 0.00 -0.27 0.00 0.00 62.75 57.05 1yuu n ILE 95 Cb 0.28 -1.37 -0.03 0.00 -1.74 0.00 0.00 39.64 36.78 1yuu n ILE 95 CO 0.00 0.00 0.00 -1.14 -1.76 0.00 0.00 176.55 173.65 1yuu n ARG 96 N -0.32 1.70 0.01 6.28 0.00 0.31 -4.01 116.66 120.63 1yuu n ARG 96 Ca 0.40 -1.17 0.00 0.00 -0.00 0.00 0.00 57.85 57.07 1yuu n ARG 96 Cb 0.42 -2.26 0.00 0.00 0.00 0.00 0.00 32.46 30.62 1yuu n ARG 96 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.63 178.80 1yuu n LYS 97 N 3.91 0.00 0.00 -0.14 4.81 -1.26 -5.02 118.16 120.47 1yuu n LYS 97 Ca 0.36 0.00 0.13 0.00 -0.87 0.00 0.00 58.31 57.93 1yuu n LYS 97 Cb 0.20 0.00 0.35 0.00 0.02 0.00 0.00 35.03 35.60 1yuu n LYS 97 CO 0.00 0.00 0.00 1.63 1.17 0.00 0.00 177.40 180.20