#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 -0.70 0.00 3.04 0.00 -1.26 -4.76 121.76 118.08 1yuu s ALA 2 Ca 0.00 -0.45 0.00 0.00 0.00 0.00 0.00 51.96 51.51 1yuu s ALA 2 Cb 0.00 -3.11 0.00 0.00 0.00 0.00 0.00 23.12 20.01 1yuu s ALA 2 CO 0.00 -4.25 0.00 0.00 0.00 0.00 0.00 175.76 171.51 1yuu n ALA 3 N -5.29 -2.90 -1.68 0.00 0.00 -1.26 -5.00 120.51 104.38 1yuu n ALA 3 Ca 0.07 0.00 -0.43 0.00 0.00 0.00 0.00 53.44 53.08 1yuu n ALA 3 Cb 0.57 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.99 1yuu n ALA 3 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 1yuu n GLU 4 N -0.47 2.74 -2.23 0.00 0.00 -1.26 -4.91 120.64 114.52 1yuu n GLU 4 Ca 0.00 1.00 -0.40 0.00 0.00 0.00 0.00 57.16 57.76 1yuu n GLU 4 Cb 0.00 -2.90 -0.03 0.00 0.00 0.00 0.00 31.44 28.51 1yuu n GLU 4 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.13 175.88 1yuu s PRO 5 N 3.30 2.93 0.71 3.44 0.04 -1.26 -4.98 135.00 139.18 1yuu s PRO 5 Ca 0.85 0.41 -0.16 0.00 0.04 0.00 0.00 61.00 62.14 1yuu s PRO 5 Cb -0.49 -4.28 0.02 0.00 0.04 0.00 0.00 34.50 29.79 1yuu s PRO 5 CO 0.40 -2.40 1.27 -0.51 0.04 0.00 0.00 177.00 175.80 1yuu s LEU 6 N 7.59 3.41 0.57 -3.56 1.43 -1.26 -4.98 118.68 121.88 1yuu s LEU 6 Ca 0.57 2.54 -0.18 0.00 -1.03 0.00 0.00 54.13 56.03 1yuu s LEU 6 Cb -0.12 -4.61 -0.04 0.00 0.03 0.00 0.00 46.19 41.45 1yuu s LEU 6 CO 0.21 -2.27 1.14 0.28 0.23 0.00 0.00 176.35 175.94 1yuu s THR 7 N -1.66 3.10 0.16 5.49 -1.32 -1.26 -4.66 115.64 115.49 1yuu s THR 7 Ca 0.79 0.65 -0.28 0.00 -1.21 0.00 0.00 61.69 61.64 1yuu s THR 7 Cb -0.35 -3.23 -0.02 0.00 -1.51 0.00 0.00 72.50 67.39 1yuu s THR 7 CO 0.44 -0.19 1.47 1.21 -2.21 0.00 0.00 174.62 175.34 1yuu n GLU 8 N -1.58 -0.39 -0.06 7.08 2.13 -1.26 -0.52 120.64 126.05 1yuu n GLU 8 Ca 0.12 1.45 -0.13 0.00 0.66 0.00 0.00 57.16 59.25 1yuu n GLU 8 Cb 0.51 -2.13 -0.06 0.00 0.27 0.00 0.00 31.44 30.03 1yuu n GLU 8 CO 0.00 0.00 0.00 -0.07 -0.41 0.00 0.00 177.13 176.65 1yuu h LEU 9 N 0.00 0.40 -0.38 4.31 3.38 -1.99 0.88 115.31 121.93 1yuu h LEU 9 Ca 0.18 -0.45 0.06 0.00 0.09 0.00 0.00 57.88 57.77 1yuu h LEU 9 Cb 0.42 -0.11 -0.06 0.00 0.09 0.00 0.00 40.66 41.00 1yuu h LEU 9 CO -0.90 0.76 0.03 -0.33 0.09 0.00 0.00 178.44 178.09 1yuu h GLU 10 N 0.05 0.14 0.07 1.13 5.08 -1.74 0.20 114.58 119.51 1yuu h GLU 10 Ca 0.03 -0.01 0.01 0.00 -1.00 0.00 0.00 59.36 58.40 1yuu h GLU 10 Cb 0.63 -0.03 -0.05 0.00 0.50 0.00 0.00 28.75 29.80 1yuu h GLU 10 CO 0.03 0.09 -0.49 1.49 -1.00 0.00 0.00 179.01 179.13 1yuu h GLU 11 N 0.14 -0.65 -0.77 2.33 4.57 -0.70 -1.84 114.58 117.67 1yuu h GLU 11 Ca 0.18 0.04 0.08 0.00 -1.18 0.00 0.00 59.36 58.49 1yuu h GLU 11 Cb 0.24 0.15 -0.07 0.00 -0.16 0.00 0.00 28.75 28.91 1yuu h GLU 11 CO -0.28 -0.43 0.44 0.66 -1.18 0.00 0.00 179.01 178.22 1yuu h SER 12 N -0.67 0.64 -0.54 1.04 4.64 -0.03 0.27 113.55 118.90 1yuu h SER 12 Ca -0.00 0.04 -0.09 0.00 -0.47 0.00 0.00 61.79 61.27 1yuu h SER 12 Cb 0.69 -0.09 -0.02 0.00 -0.31 0.00 0.00 62.40 62.68 1yuu h SER 12 CO -0.29 0.39 -0.01 0.16 -0.87 0.00 0.00 176.83 176.20 1yuu h ILE 13 N 0.77 1.27 0.13 0.95 -0.00 -0.88 -1.46 117.51 118.28 1yuu h ILE 13 Ca 0.36 -1.13 0.01 0.00 -0.00 0.00 0.00 64.86 64.09 1yuu h ILE 13 Cb 0.28 0.91 -0.02 0.00 -0.00 0.00 0.00 36.82 37.99 1yuu h ILE 13 CO -0.22 0.40 -0.16 -0.08 -0.00 0.00 0.00 178.15 178.10 1yuu h GLU 14 N 0.85 -0.32 -0.94 0.16 4.22 -0.36 0.16 114.58 118.35 1yuu h GLU 14 Ca 0.15 0.02 0.28 0.00 0.08 0.00 0.00 59.36 59.90 1yuu h GLU 14 Cb 0.55 0.07 -0.16 0.00 0.50 0.00 0.00 28.75 29.72 1yuu h GLU 14 CO 0.03 -0.21 0.27 1.15 -2.18 0.00 0.00 179.01 178.06 1yuu h THR 15 N -0.33 0.19 0.23 0.32 2.02 -0.59 0.17 112.91 114.90 1yuu h THR 15 Ca 0.01 -0.05 -0.34 0.00 0.77 0.00 0.00 66.41 66.81 1yuu h THR 15 Cb 0.33 0.04 0.03 0.00 -1.74 0.00 0.00 68.15 66.80 1yuu h THR 15 CO -0.06 0.02 -1.53 -0.37 0.37 0.00 0.00 175.52 173.95 1yuu h VAL 16 N 0.14 1.22 -0.94 3.16 -1.51 -1.01 -3.33 116.25 113.97 1yuu h VAL 16 Ca 0.63 -2.69 0.06 0.00 -1.23 0.00 0.00 66.70 63.47 1yuu h VAL 16 Cb 1.38 2.96 -0.06 0.00 -2.13 0.00 0.00 31.29 33.44 1yuu h VAL 16 CO -0.74 0.83 0.60 0.58 -1.23 0.00 0.00 177.57 177.61 1yuu h VAL 17 N 0.13 1.08 0.06 7.19 2.07 0.17 0.90 116.25 127.85 1yuu h VAL 17 Ca -0.27 -0.38 -0.00 0.00 0.82 0.00 0.00 66.70 66.87 1yuu h VAL 17 Cb 2.14 -0.11 -0.00 0.00 -1.52 0.00 0.00 31.29 31.79 1yuu h VAL 17 CO 0.25 0.20 -0.04 0.00 0.02 0.00 0.00 177.57 177.99 1yuu h THR 18 N 1.10 0.90 -0.06 2.57 1.03 -0.95 0.14 112.91 117.65 1yuu h THR 18 Ca 0.40 0.00 0.02 0.00 -0.01 0.00 0.00 66.41 66.82 1yuu h THR 18 Cb 0.14 0.90 -0.02 0.00 -1.07 0.00 0.00 68.15 68.10 1yuu h THR 18 CO -0.16 0.00 -0.08 0.74 -0.01 0.00 0.00 175.52 176.01 1yuu h THR 19 N -0.10 0.79 -0.15 0.00 2.02 -1.52 0.25 112.91 114.19 1yuu h THR 19 Ca -0.00 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.22 1yuu h THR 19 Cb 0.09 0.79 -0.07 0.00 -1.74 0.00 0.00 68.15 67.22 1yuu h THR 19 CO -0.00 0.00 -0.49 0.15 0.37 0.00 0.00 175.52 175.55 1yuu h PHE 20 N -0.11 -1.42 -0.34 3.16 3.57 -0.67 -1.63 116.94 119.51 1yuu h PHE 20 Ca 0.05 0.06 -0.02 0.00 3.53 0.00 0.00 57.97 61.59 1yuu h PHE 20 Cb 0.18 0.64 -0.01 0.00 2.79 0.00 0.00 35.95 39.54 1yuu h PHE 20 CO -0.17 -0.51 0.14 0.74 -2.23 0.00 0.00 178.31 176.27 1yuu h PHE 21 N -0.53 0.51 -0.52 0.41 0.04 -0.39 0.22 116.94 116.68 1yuu h PHE 21 Ca 0.06 -0.04 -0.00 0.00 2.80 0.00 0.00 57.97 60.79 1yuu h PHE 21 Cb 0.66 -0.15 -0.03 0.00 2.20 0.00 0.00 35.95 38.63 1yuu h PHE 21 CO -0.55 0.47 0.32 0.00 -0.60 0.00 0.00 178.31 177.96 1yuu h THR 22 N 0.40 1.15 -0.13 -1.55 1.03 -0.75 0.33 112.91 113.39 1yuu h THR 22 Ca 0.11 -0.32 -0.00 0.00 -0.01 0.00 0.00 66.41 66.20 1yuu h THR 22 Cb 0.18 0.43 -0.01 0.00 -1.07 0.00 0.00 68.15 67.68 1yuu h THR 22 CO -0.01 0.15 0.08 -0.26 -0.01 0.00 0.00 175.52 175.47 1yuu h PHE 23 N 0.69 0.17 0.00 0.00 -1.00 -1.16 -2.86 116.94 112.79 1yuu h PHE 23 Ca 0.19 -0.00 -0.01 0.00 2.81 0.00 0.00 57.97 60.95 1yuu h PHE 23 Cb -0.04 -0.06 -0.00 0.00 3.61 0.00 0.00 35.95 39.47 1yuu h PHE 23 CO -0.03 0.17 -0.04 0.00 -1.61 0.00 0.00 178.31 176.79 1yuu h ALA 24 N 0.99 1.14 0.00 2.45 0.00 0.27 0.08 119.26 124.19 1yuu h ALA 24 Ca 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1yuu h ALA 24 Cb 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.83 1yuu h ALA 24 CO -0.01 0.06 0.00 -0.09 0.00 0.00 0.00 179.25 179.21 1yuu h ARG 25 N 0.00 0.00 -0.99 0.00 1.12 -0.15 -3.31 114.38 111.05 1yuu h ARG 25 Ca -0.00 0.00 0.14 0.00 -1.11 0.00 0.00 59.98 59.01 1yuu h ARG 25 Cb 0.24 0.00 -0.15 0.00 -0.01 0.00 0.00 29.97 30.05 1yuu h ARG 25 CO 0.01 0.00 -0.42 0.94 -3.11 0.00 0.00 179.97 177.38 1yuu n GLN 26 N -2.65 -0.27 -0.93 0.20 -0.06 0.01 -4.80 117.38 108.89 1yuu n GLN 26 Ca 0.05 1.51 0.00 0.00 -2.00 0.00 0.00 57.00 56.56 1yuu n GLN 26 Cb 0.46 -2.24 0.00 0.00 -4.06 0.00 0.00 30.24 24.39 1yuu n GLN 26 CO 0.00 0.00 0.00 -0.85 -0.20 0.00 0.00 177.06 176.01 1yuu n GLU 27 N -5.41 0.00 0.00 3.69 -0.00 -1.26 -5.09 120.64 112.57 1yuu n GLU 27 Ca 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 57.16 57.24 1yuu n GLU 27 Cb 0.37 0.00 0.00 0.00 -0.00 0.00 0.00 31.44 31.81 1yuu n GLU 27 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1yuu n GLY 28 N 0.00 0.00 2.05 -1.84 0.00 -1.26 -4.34 105.19 99.80 1yuu n GLY 28 Ca 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.01 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 0.00 -3.56 0.29 1.61 3.00 -1.26 -4.64 116.66 112.10 1yuu n ARG 29 Ca 0.00 2.76 0.14 0.00 -0.01 0.00 0.00 57.85 60.74 1yuu n ARG 29 Cb 0.00 -3.62 0.87 0.00 0.00 0.00 0.00 32.46 29.71 1yuu n ARG 29 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 177.63 179.20 1yuu h LYS 30 N 2.98 0.00 -0.39 5.56 5.09 -1.76 -2.49 116.57 125.56 1yuu h LYS 30 Ca -0.13 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.61 1yuu h LYS 30 Cb 0.29 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.62 1yuu h LYS 30 CO 0.00 0.00 0.00 -0.25 -2.09 0.00 0.00 179.45 177.11 1yuu n ASP 31 N -3.97 2.11 -3.72 7.07 8.00 -1.26 -4.04 116.55 120.73 1yuu n ASP 31 Ca -0.03 -2.00 -0.10 0.00 0.71 0.00 0.00 54.79 53.38 1yuu n ASP 31 Cb 0.09 -0.26 -0.05 0.00 -0.02 0.00 0.00 41.12 40.87 1yuu n ASP 31 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 1yuu s SER 32 N -1.01 -0.11 -0.13 -2.24 1.04 -0.94 -2.73 113.70 107.59 1yuu s SER 32 Ca 0.26 -0.46 0.02 0.00 0.48 0.00 0.00 55.95 56.26 1yuu s SER 32 Cb 0.14 0.43 -0.00 0.00 0.10 0.00 0.00 66.02 66.69 1yuu s SER 32 CO 0.18 -0.83 -0.20 -0.76 0.98 0.00 0.00 173.24 172.62 1yuu s LEU 33 N -2.83 2.30 0.82 2.42 1.02 0.11 -4.67 118.68 117.85 1yuu s LEU 33 Ca 0.05 -0.50 -0.11 0.00 0.02 0.00 0.00 54.13 53.58 1yuu s LEU 33 Cb 0.03 -1.49 0.11 0.00 0.02 0.00 0.00 46.19 44.86 1yuu s LEU 33 CO -0.11 0.13 1.17 -0.55 0.02 0.00 0.00 176.35 177.01 1yuu s SER 34 N 0.54 4.21 0.03 2.29 0.15 -1.26 -0.41 113.70 119.25 1yuu s SER 34 Ca -0.12 0.51 -0.23 0.00 0.70 0.00 0.00 55.95 56.81 1yuu s SER 34 Cb -0.16 -0.92 -0.16 0.00 -1.71 0.00 0.00 66.02 63.06 1yuu s SER 34 CO 0.04 -2.04 1.41 0.58 1.20 0.00 0.00 173.24 174.43 1yuu h VAL 35 N -1.07 1.29 0.03 4.45 2.07 -2.00 0.15 116.25 121.16 1yuu h VAL 35 Ca -0.45 -0.91 0.02 0.00 0.82 0.00 0.00 66.70 66.18 1yuu h VAL 35 Cb 1.30 1.76 -0.02 0.00 -1.52 0.00 0.00 31.29 32.80 1yuu h VAL 35 CO 0.56 0.25 -0.13 -1.13 0.02 0.00 0.00 177.57 177.14 1yuu h ASN 36 N -0.20 -0.38 -0.58 0.57 -1.24 -1.97 0.19 115.58 111.97 1yuu h ASN 36 Ca 0.02 0.05 0.12 0.00 0.71 0.00 0.00 56.30 57.20 1yuu h ASN 36 Cb 0.41 0.16 -0.11 0.00 0.73 0.00 0.00 38.32 39.50 1yuu h ASN 36 CO 0.01 -0.19 -0.11 -0.08 -1.29 0.00 0.00 177.43 175.77 1yuu h GLU 37 N -0.24 0.02 0.73 6.67 4.81 -1.85 0.13 114.58 124.86 1yuu h GLU 37 Ca 0.04 -0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.23 1yuu h GLU 37 Cb 0.28 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.66 1yuu h GLU 37 CO -0.11 0.02 -0.38 0.35 -0.73 0.00 0.00 179.01 178.15 1yuu h PHE 38 N 0.02 -0.99 -0.72 0.92 3.57 -0.62 -3.26 116.94 115.87 1yuu h PHE 38 Ca 0.29 -0.02 0.13 0.00 3.53 0.00 0.00 57.97 61.90 1yuu h PHE 38 Cb 0.45 0.33 -0.09 0.00 2.79 0.00 0.00 35.95 39.43 1yuu h PHE 38 CO -0.45 -0.60 0.28 -0.22 -2.23 0.00 0.00 178.31 175.09 1yuu h LYS 39 N -1.02 0.42 -1.03 1.11 3.64 0.12 0.31 116.57 120.11 1yuu h LYS 39 Ca -0.10 -0.03 0.26 0.00 -1.27 0.00 0.00 60.65 59.52 1yuu h LYS 39 Cb 0.79 -0.10 -0.11 0.00 -0.41 0.00 0.00 32.23 32.41 1yuu h LYS 39 CO 0.15 0.28 0.65 0.93 -2.27 0.00 0.00 179.45 179.18 1yuu h GLU 40 N 0.43 0.44 -0.20 1.90 5.08 -0.89 0.06 114.58 121.41 1yuu h GLU 40 Ca 0.39 -0.03 -0.02 0.00 -1.00 0.00 0.00 59.36 58.70 1yuu h GLU 40 Cb 0.56 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.70 1yuu h GLU 40 CO -0.38 0.29 0.05 1.25 -1.00 0.00 0.00 179.01 179.22 1yuu h LEU 41 N 0.46 0.30 -0.29 1.33 7.12 -1.01 0.15 115.31 123.36 1yuu h LEU 41 Ca 0.62 -0.23 -0.17 0.00 0.13 0.00 0.00 57.88 58.23 1yuu h LEU 41 Cb 1.43 -0.08 -0.00 0.00 -0.53 0.00 0.00 40.66 41.48 1yuu h LEU 41 CO -0.37 0.45 -0.49 -0.37 -0.13 0.00 0.00 178.44 177.54 1yuu h VAL 42 N 0.13 1.28 -0.73 1.05 -1.51 -1.23 -0.30 116.25 114.94 1yuu h VAL 42 Ca 0.06 -1.67 -0.01 0.00 -1.23 0.00 0.00 66.70 63.85 1yuu h VAL 42 Cb 0.27 1.62 -0.03 0.00 -2.13 0.00 0.00 31.29 31.02 1yuu h VAL 42 CO 0.00 0.54 0.41 0.74 -1.23 0.00 0.00 177.57 178.03 1yuu h THR 43 N 0.62 1.22 0.00 7.19 2.02 -0.95 -3.35 112.91 119.65 1yuu h THR 43 Ca 0.02 -0.54 -0.01 0.00 0.77 0.00 0.00 66.41 66.65 1yuu h THR 43 Cb 1.09 0.25 -0.00 0.00 -1.74 0.00 0.00 68.15 67.75 1yuu h THR 43 CO 0.11 0.24 -0.05 -0.61 0.37 0.00 0.00 175.52 175.58 1yuu h GLN 44 N 1.01 0.00 0.00 6.66 4.15 -0.49 -3.47 115.11 122.96 1yuu h GLN 44 Ca 0.26 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.68 1yuu h GLN 44 Cb 0.03 0.00 0.00 0.00 0.21 0.00 0.00 27.48 27.72 1yuu h GLN 44 CO -0.04 0.44 0.00 1.04 -1.93 0.00 0.00 178.83 178.34 1yuu n GLN 45 N -4.69 0.00 -1.45 1.69 3.00 -0.14 -4.92 117.38 110.86 1yuu n GLN 45 Ca -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.94 1yuu n GLN 45 Cb 0.23 0.00 0.00 0.00 0.00 0.00 0.00 30.24 30.47 1yuu n GLN 45 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.06 178.34 1yuu n LEU 46 N 0.00 0.00 0.07 1.08 4.32 -1.26 -4.88 117.00 116.33 1yuu n LEU 46 Ca 0.00 0.00 -0.13 0.00 -0.02 0.00 0.00 56.01 55.86 1yuu n LEU 46 Cb 0.00 0.00 -0.09 0.00 -1.62 0.00 0.00 43.42 41.71 1yuu n LEU 46 CO 0.00 0.00 0.61 1.55 -1.22 0.00 0.00 177.39 178.33 1yuu h PRO 47 N 0.54 -0.18 -2.05 3.23 0.13 -1.91 -3.40 132.00 128.36 1yuu h PRO 47 Ca 0.00 0.01 -0.51 0.00 -0.87 0.00 0.00 66.00 64.63 1yuu h PRO 47 Cb 0.00 0.04 -0.40 0.00 0.13 0.00 0.00 31.00 30.77 1yuu h PRO 47 CO 0.00 0.17 -1.08 1.58 -0.23 0.00 0.00 178.00 178.45 1yuu n HIS 48 N -5.00 0.88 0.00 1.56 -0.00 -1.26 -4.89 115.22 106.50 1yuu n HIS 48 Ca -0.09 -3.83 0.00 0.00 0.46 0.00 0.00 57.72 54.27 1yuu n HIS 48 Cb 0.23 -0.43 0.00 0.00 -0.12 0.00 0.00 29.99 29.67 1yuu n HIS 48 CO 0.00 0.00 0.00 -0.11 0.46 0.00 0.00 176.34 176.69 1yuu n LEU 49 N 0.35 0.00 -4.37 0.27 7.94 -1.26 -4.95 117.00 114.98 1yuu n LEU 49 Ca 0.26 0.00 -0.30 0.00 -1.11 0.00 0.00 56.01 54.85 1yuu n LEU 49 Cb 0.59 0.00 -0.07 0.00 0.53 0.00 0.00 43.42 44.47 1yuu n LEU 49 CO 0.23 0.00 1.57 0.18 -1.11 0.00 0.00 177.39 178.27 1yuu n LEU 50 N 0.00 3.01 0.00 -1.96 4.77 -1.26 -4.93 117.00 116.63 1yuu n LEU 50 Ca 0.00 -3.00 0.00 0.00 -0.03 0.00 0.00 56.01 52.98 1yuu n LEU 50 Cb 0.00 -1.58 0.00 0.00 -2.33 0.00 0.00 43.42 39.51 1yuu n LEU 50 CO 0.00 -1.76 0.00 2.29 -1.33 0.00 0.00 177.39 176.59 1yuu n LYS 51 N 8.02 -1.08 -3.15 3.23 2.85 -1.26 -4.51 118.16 122.25 1yuu n LYS 51 Ca 0.45 0.00 -0.19 0.00 -1.05 0.00 0.00 58.31 57.53 1yuu n LYS 51 Cb 0.45 0.00 0.05 0.00 -0.65 0.00 0.00 35.03 34.88 1yuu n LYS 51 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 1yuu n ASP 52 N -2.67 -5.42 0.30 -5.58 8.00 -1.26 -4.89 116.55 105.02 1yuu n ASP 52 Ca 0.00 -0.34 0.18 0.00 0.71 0.00 0.00 54.79 55.33 1yuu n ASP 52 Cb 0.00 -4.13 0.94 0.00 -0.02 0.00 0.00 41.12 37.91 1yuu n ASP 52 CO 0.00 0.00 0.00 -0.37 -0.39 0.00 0.00 177.20 176.44 1yuu h VAL 53 N -1.71 0.26 -1.01 2.53 -1.51 -1.97 0.19 116.25 113.02 1yuu h VAL 53 Ca -0.45 -0.24 0.25 0.00 -1.23 0.00 0.00 66.70 65.04 1yuu h VAL 53 Cb 1.30 1.18 -0.08 0.00 -2.13 0.00 0.00 31.29 31.55 1yuu h VAL 53 CO 0.46 0.04 0.66 1.23 -1.23 0.00 0.00 177.57 178.72 1yuu h GLY 54 N 0.57 1.08 -4.50 5.19 0.00 -1.98 0.11 103.07 103.54 1yuu h GLY 54 Ca -0.00 -0.20 -0.67 0.00 0.00 0.00 0.00 47.33 46.46 1yuu h GLY 54 CO 0.00 -0.09 0.29 -1.26 0.00 0.00 0.00 176.54 175.49 1yuu n SER 55 N -4.58 6.47 -0.16 0.19 2.88 0.65 -4.69 113.62 114.38 1yuu n SER 55 Ca 0.24 -3.79 -0.03 0.00 -1.33 0.00 0.00 58.87 53.96 1yuu n SER 55 Cb 0.84 -0.79 0.06 0.00 -0.75 0.00 0.00 64.21 63.57 1yuu n SER 55 CO 0.00 0.00 0.00 0.25 -1.23 0.00 0.00 175.04 174.06 1yuu h LEU 56 N 2.57 0.20 -2.36 2.46 7.12 -0.80 -3.08 115.31 121.42 1yuu h LEU 56 Ca 0.48 0.06 -0.01 0.00 0.13 0.00 0.00 57.88 58.54 1yuu h LEU 56 Cb 0.63 0.04 -0.00 0.00 -0.53 0.00 0.00 40.66 40.79 1yuu h LEU 56 CO 1.22 0.14 -0.04 0.44 -0.13 0.00 0.00 178.44 180.08 1yuu h ASP 57 N 0.37 0.00 -0.11 1.25 5.19 -1.83 0.56 116.42 121.85 1yuu h ASP 57 Ca 0.24 0.00 -0.00 0.00 -0.62 0.00 0.00 57.03 56.65 1yuu h ASP 57 Cb 0.25 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 39.75 1yuu h ASP 57 CO -0.24 0.04 0.05 -0.08 -3.12 0.00 0.00 179.24 175.89 1yuu h GLU 58 N 0.00 0.16 -0.77 3.56 4.81 -1.92 -0.71 114.58 119.70 1yuu h GLU 58 Ca -0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.21 1yuu h GLU 58 Cb 0.16 -0.03 -0.04 0.00 0.63 0.00 0.00 28.75 29.47 1yuu h GLU 58 CO 0.00 0.22 0.50 0.87 -0.73 0.00 0.00 179.01 179.88 1yuu h LYS 59 N 0.05 1.03 -0.10 1.92 6.56 -0.04 -0.13 116.57 125.86 1yuu h LYS 59 Ca 0.04 -0.07 0.04 0.00 -1.06 0.00 0.00 60.65 59.60 1yuu h LYS 59 Cb 0.12 -0.23 -0.05 0.00 -0.57 0.00 0.00 32.23 31.50 1yuu h LYS 59 CO -0.00 0.69 -0.24 1.98 -2.06 0.00 0.00 179.45 179.82 1yuu h MET 60 N 1.05 -0.31 -0.87 3.15 4.05 -0.76 0.15 114.93 121.39 1yuu h MET 60 Ca 0.28 0.02 0.06 0.00 -0.28 0.00 0.00 59.70 59.78 1yuu h MET 60 Cb -0.10 0.07 -0.06 0.00 -0.80 0.00 0.00 31.60 30.71 1yuu h MET 60 CO -0.06 -0.20 0.54 0.87 0.23 0.00 0.00 176.91 178.29 1yuu h LYS 61 N -0.32 0.96 0.39 0.39 1.57 -0.42 0.59 116.57 119.73 1yuu h LYS 61 Ca 0.09 -0.06 -0.00 0.00 -1.87 0.00 0.00 60.65 58.81 1yuu h LYS 61 Cb 0.45 -0.22 -0.02 0.00 0.08 0.00 0.00 32.23 32.52 1yuu h LYS 61 CO -0.28 0.63 -0.40 1.03 -0.57 0.00 0.00 179.45 179.87 1yuu h SER 62 N 0.99 -1.08 0.27 0.86 0.87 -0.34 -3.30 113.55 111.82 1yuu h SER 62 Ca 0.38 0.09 -0.01 0.00 -1.23 0.00 0.00 61.79 61.02 1yuu h SER 62 Cb 0.16 0.36 -0.01 0.00 -0.44 0.00 0.00 62.40 62.48 1yuu h SER 62 CO -0.17 -0.54 -0.17 -0.07 -0.53 0.00 0.00 176.83 175.34 1yuu h LEU 63 N -0.81 -0.43 -8.01 2.23 3.38 -0.00 -3.32 115.31 108.35 1yuu h LEU 63 Ca -0.03 0.03 -0.30 0.00 0.09 0.00 0.00 57.88 57.67 1yuu h LEU 63 Cb 0.72 0.13 -0.04 0.00 0.09 0.00 0.00 40.66 41.57 1yuu h LEU 63 CO -0.07 -0.28 0.96 -1.81 0.09 0.00 0.00 178.44 177.33 1yuu s ASP 64 N -4.82 4.90 0.47 -0.43 1.01 0.13 -4.76 116.67 113.17 1yuu s ASP 64 Ca -0.15 -1.53 0.29 0.00 0.71 0.00 0.00 52.55 51.87 1yuu s ASP 64 Cb 0.06 -2.59 1.37 0.00 1.01 0.00 0.00 42.92 42.77 1yuu s ASP 64 CO 0.64 -3.20 1.76 -0.37 0.21 0.00 0.00 175.17 174.21 1yuu h VAL 65 N 6.31 0.40 0.00 -1.27 -1.51 -1.78 0.19 116.25 118.59 1yuu h VAL 65 Ca 0.19 -0.06 0.00 0.00 -1.23 0.00 0.00 66.70 65.60 1yuu h VAL 65 Cb 0.95 0.21 0.00 0.00 -2.13 0.00 0.00 31.29 30.32 1yuu h VAL 65 CO 1.20 0.03 -0.74 -0.46 -1.23 0.00 0.00 177.57 176.38 1yuu n ASN 66 N -4.42 0.64 -3.89 4.19 6.94 -1.26 -5.00 115.26 112.46 1yuu n ASN 66 Ca 0.28 -0.36 -0.38 0.00 -0.02 0.00 0.00 54.58 54.10 1yuu n ASN 66 Cb 1.16 0.53 0.03 0.00 -2.36 0.00 0.00 39.78 39.13 1yuu n ASN 66 CO 0.00 0.00 0.00 1.67 -1.03 0.00 0.00 177.26 177.90 1yuu n GLN 67 N -1.66 -0.91 0.00 -3.83 7.27 0.67 -4.98 117.38 113.94 1yuu n GLN 67 Ca 0.04 0.27 0.00 0.00 0.07 0.00 0.00 57.00 57.39 1yuu n GLN 67 Cb 0.37 -3.44 0.00 0.00 2.41 0.00 0.00 30.24 29.58 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 -2.47 0.00 0.00 1.69 5.68 -1.26 -5.03 116.55 115.15 1yuu n ASP 68 Ca -0.12 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.17 1yuu n ASP 68 Cb 0.59 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.57 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 0.00 0.00 -3.32 -1.12 7.64 -1.26 -5.14 113.62 110.42 1yuu n SER 69 Ca 0.00 0.00 -0.07 0.00 1.01 0.00 0.00 58.87 59.81 1yuu n SER 69 Cb 0.00 0.00 -0.07 0.00 -1.01 0.00 0.00 64.21 63.13 1yuu n SER 69 CO 0.00 0.00 0.00 -0.70 -3.01 0.00 0.00 175.04 171.33 1yuu s GLU 70 N 0.00 0.39 -0.84 1.43 -6.30 -1.26 -4.35 118.70 107.76 1yuu s GLU 70 Ca 0.00 0.58 -0.23 0.00 -2.50 0.00 0.00 54.97 52.82 1yuu s GLU 70 Cb 0.00 -0.31 0.07 0.00 0.00 0.00 0.00 34.13 33.89 1yuu s GLU 70 CO 0.00 -0.66 1.20 -0.51 0.02 0.00 0.00 175.26 175.30 1yuu s LEU 71 N 2.59 4.08 0.63 2.70 2.01 0.46 -4.91 118.68 126.24 1yuu s LEU 71 Ca 0.14 -1.28 -0.17 0.00 0.01 0.00 0.00 54.13 52.82 1yuu s LEU 71 Cb -0.15 -2.48 -0.02 0.00 0.01 0.00 0.00 46.19 43.55 1yuu s LEU 71 CO -0.17 -1.44 1.19 -0.75 1.01 0.00 0.00 176.35 176.18 1yuu s LYS 72 N 4.28 2.78 0.22 1.70 2.20 -1.26 -0.71 119.74 128.95 1yuu s LYS 72 Ca 0.34 1.74 -0.17 0.00 -0.36 0.00 0.00 55.97 57.52 1yuu s LYS 72 Cb -0.07 -1.92 0.23 0.00 -1.51 0.00 0.00 37.83 34.56 1yuu s LYS 72 CO 0.01 -1.33 1.48 1.97 -0.36 0.00 0.00 175.35 177.12 1yuu n PHE 73 N -1.95 0.03 0.17 4.03 1.16 -1.11 -0.09 117.46 119.70 1yuu n PHE 73 Ca 0.13 1.18 0.03 0.00 -1.87 0.00 0.00 57.45 56.92 1yuu n PHE 73 Cb 0.50 -0.86 0.25 0.00 -1.61 0.00 0.00 39.48 37.77 1yuu n PHE 73 CO 0.00 0.00 0.00 -0.97 -1.87 0.00 0.00 176.76 173.92 1yuu h ASN 74 N 0.00 0.00 0.72 5.98 -1.24 -1.90 0.50 115.58 119.64 1yuu h ASN 74 Ca 0.33 0.00 -0.04 0.00 0.71 0.00 0.00 56.30 57.31 1yuu h ASN 74 Cb 0.57 0.00 0.01 0.00 0.73 0.00 0.00 38.32 39.63 1yuu h ASN 74 CO -0.95 0.46 -0.35 -0.33 -1.29 0.00 0.00 177.43 174.98 1yuu h GLU 75 N 0.00 -0.94 -0.53 6.67 5.08 -0.84 -3.31 114.58 120.72 1yuu h GLU 75 Ca -0.00 0.06 0.11 0.00 -1.00 0.00 0.00 59.36 58.53 1yuu h GLU 75 Cb 1.02 0.21 -0.10 0.00 0.50 0.00 0.00 28.75 30.39 1yuu h GLU 75 CO 0.06 -0.61 -0.09 -0.92 -1.00 0.00 0.00 179.01 176.44 1yuu h TYR 76 N -1.24 -0.21 -0.98 4.33 3.20 -0.71 -1.80 116.97 119.57 1yuu h TYR 76 Ca -0.10 0.04 0.36 0.00 3.14 0.00 0.00 58.73 62.18 1yuu h TYR 76 Cb 0.75 0.17 -0.18 0.00 1.54 0.00 0.00 36.73 39.02 1yuu h TYR 76 CO 0.00 -0.20 0.34 1.87 -1.64 0.00 0.00 178.16 178.53 1yuu n TRP 77 N -5.34 0.96 -0.34 -3.82 -0.00 0.15 -0.53 117.44 108.52 1yuu n TRP 77 Ca 0.06 1.17 0.18 0.00 -0.00 0.00 0.00 57.50 58.90 1yuu n TRP 77 Cb 0.29 -1.44 0.41 0.00 -0.00 0.00 0.00 31.31 30.56 1yuu n TRP 77 CO 0.00 0.00 0.00 -0.09 -0.00 0.00 0.00 177.69 177.60 1yuu h ARG 78 N 0.00 0.55 -0.74 5.87 2.43 -1.42 0.34 114.38 121.41 1yuu h ARG 78 Ca 0.75 -0.03 0.16 0.00 -0.81 0.00 0.00 59.98 60.05 1yuu h ARG 78 Cb 1.85 -0.12 -0.13 0.00 -0.42 0.00 0.00 29.97 31.14 1yuu h ARG 78 CO -0.82 0.36 -0.03 1.25 -1.51 0.00 0.00 179.97 179.23 1yuu h LEU 79 N 0.56 -0.40 -1.50 3.80 5.85 -1.01 0.51 115.31 123.12 1yuu h LEU 79 Ca 0.62 0.20 -0.01 0.00 0.84 0.00 0.00 57.88 59.53 1yuu h LEU 79 Cb 1.24 0.36 -0.02 0.00 0.37 0.00 0.00 40.66 42.61 1yuu h LEU 79 CO -0.41 -0.19 0.24 0.40 -0.34 0.00 0.00 178.44 178.14 1yuu h ILE 80 N 0.08 1.13 -0.05 4.05 5.03 -1.10 0.07 117.51 126.72 1yuu h ILE 80 Ca 0.40 -0.32 -0.03 0.00 -0.12 0.00 0.00 64.86 64.79 1yuu h ILE 80 Cb 0.68 0.55 -0.00 0.00 -3.03 0.00 0.00 36.82 35.02 1yuu h ILE 80 CO -0.67 0.14 -0.07 1.23 -0.68 0.00 0.00 178.15 178.10 1yuu h GLY 81 N 0.65 0.16 0.93 5.37 0.00 -0.09 0.13 103.07 110.22 1yuu h GLY 81 Ca 0.15 -0.17 -0.04 0.00 0.00 0.00 0.00 47.33 47.28 1yuu h GLY 81 CO -0.03 0.15 -0.43 0.83 0.00 0.00 0.00 176.54 177.06 1yuu h GLU 82 N -0.33 -1.10 -0.93 4.80 4.39 -0.23 0.29 114.58 121.48 1yuu h GLU 82 Ca 0.01 0.07 0.09 0.00 0.34 0.00 0.00 59.36 59.87 1yuu h GLU 82 Cb 0.60 0.25 -0.07 0.00 -0.10 0.00 0.00 28.75 29.43 1yuu h GLU 82 CO 0.02 -0.73 0.58 1.37 -1.16 0.00 0.00 179.01 179.08 1yuu h LEU 83 N -1.14 0.88 -2.38 1.33 8.10 -1.02 0.47 115.31 121.55 1yuu h LEU 83 Ca -0.11 0.03 -0.01 0.00 0.11 0.00 0.00 57.88 57.91 1yuu h LEU 83 Cb 0.89 -0.15 -0.00 0.00 -0.44 0.00 0.00 40.66 40.96 1yuu h LEU 83 CO 0.15 0.52 -0.03 0.00 -4.11 0.00 0.00 178.44 174.97 1yuu h ALA 84 N 1.47 1.33 0.13 0.17 0.00 -0.26 -0.35 119.26 121.75 1yuu h ALA 84 Ca 0.43 -0.03 -0.19 0.00 0.00 0.00 0.00 54.91 55.12 1yuu h ALA 84 Cb 0.30 -0.01 0.02 0.00 0.00 0.00 0.00 17.79 18.11 1yuu h ALA 84 CO -0.22 0.04 -0.87 -0.22 0.00 0.00 0.00 179.25 177.99 1yuu h LYS 85 N 0.00 0.28 -0.38 0.00 3.64 0.27 -3.39 116.57 116.99 1yuu h LYS 85 Ca -0.00 -0.48 -0.02 0.00 -1.27 0.00 0.00 60.65 58.88 1yuu h LYS 85 Cb 0.12 0.18 -0.02 0.00 -0.41 0.00 0.00 32.23 32.09 1yuu h LYS 85 CO 0.00 1.23 0.14 0.93 -2.27 0.00 0.00 179.45 179.49 1yuu h GLU 86 N -0.39 0.53 -1.03 1.90 4.39 0.14 0.29 114.58 120.41 1yuu h GLU 86 Ca -0.16 -0.07 0.25 0.00 0.34 0.00 0.00 59.36 59.73 1yuu h GLU 86 Cb 1.63 -0.10 -0.10 0.00 -0.10 0.00 0.00 28.75 30.08 1yuu h GLU 86 CO 0.13 0.45 0.64 0.97 -1.16 0.00 0.00 179.01 180.04 1yuu h ILE 87 N 0.53 0.54 0.00 3.13 2.10 -1.47 -2.68 117.51 119.66 1yuu h ILE 87 Ca 0.13 -0.16 -0.11 0.00 1.08 0.00 0.00 64.86 65.80 1yuu h ILE 87 Cb 0.12 0.02 -0.02 0.00 -1.09 0.00 0.00 36.82 35.86 1yuu h ILE 87 CO -0.01 0.09 -0.74 -0.09 -1.08 0.00 0.00 178.15 176.31 1yuu h ARG 88 N 0.48 0.00 -2.08 2.19 1.12 -1.13 -3.41 114.38 111.55 1yuu h ARG 88 Ca 0.61 0.00 -0.17 0.00 -1.11 0.00 0.00 59.98 59.31 1yuu h ARG 88 Cb 1.37 0.00 -0.06 0.00 -0.01 0.00 0.00 29.97 31.27 1yuu h ARG 88 CO -0.35 0.60 -0.30 1.17 -3.11 0.00 0.00 179.97 177.98 1yuu n LYS 89 N -4.55 1.80 0.18 0.20 4.81 0.77 -4.50 118.16 116.88 1yuu n LYS 89 Ca -0.19 -0.88 0.12 0.00 -0.87 0.00 0.00 58.31 56.50 1yuu n LYS 89 Cb 0.46 -1.92 0.17 0.00 0.02 0.00 0.00 35.03 33.77 1yuu n LYS 89 CO 0.00 0.00 0.00 1.57 1.17 0.00 0.00 177.40 180.14 1yuu h LYS 90 N 3.15 0.00 0.00 1.64 2.10 -1.78 -3.45 116.57 118.23 1yuu h LYS 90 Ca 0.17 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.82 1yuu h LYS 90 Cb 1.37 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.70 1yuu h LYS 90 CO 0.24 0.00 0.00 1.17 -2.00 0.00 0.00 179.45 178.86 1yuu n LYS 91 N -2.88 0.00 -0.96 0.07 3.00 -1.26 -5.06 118.16 111.07 1yuu n LYS 91 Ca 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.35 1yuu n LYS 91 Cb 0.52 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.55 1yuu n LYS 91 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.40 177.15 1yuu n ASP 92 N -1.07 -4.27 0.00 3.14 9.92 -1.26 -4.71 116.55 118.30 1yuu n ASP 92 Ca 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.26 1yuu n ASP 92 Cb 0.00 -2.31 0.00 0.00 -0.64 0.00 0.00 41.12 38.17 1yuu n ASP 92 CO 0.00 0.00 0.00 -0.11 0.13 0.00 0.00 177.20 177.22 1yuu n LEU 93 N 0.00 0.00 -3.65 0.64 7.94 -1.26 -4.83 117.00 115.84 1yuu n LEU 93 Ca 0.00 0.00 -0.41 0.00 -1.11 0.00 0.00 56.01 54.49 1yuu n LEU 93 Cb 0.28 -0.09 -0.01 0.00 0.53 0.00 0.00 43.42 44.13 1yuu n LEU 93 CO 0.00 -0.19 2.64 0.29 -1.11 0.00 0.00 177.39 179.02 1yuu n LYS 94 N -1.72 3.35 0.00 1.96 4.76 -1.26 -4.92 118.16 120.33 1yuu n LYS 94 Ca 0.00 -2.81 0.00 0.00 -2.87 0.00 0.00 58.31 52.63 1yuu n LYS 94 Cb 0.00 -3.05 0.00 0.00 -1.84 0.00 0.00 35.03 30.14 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 4.09 0.00 0.00 -0.18 -6.64 -1.26 -4.87 119.36 110.50 1yuu n ILE 95 Ca 0.56 0.00 0.00 0.00 -1.77 0.00 0.00 62.75 61.54 1yuu n ILE 95 Cb 0.34 0.00 0.00 0.00 -1.44 0.00 0.00 39.64 38.54 1yuu n ILE 95 CO 0.00 0.00 0.00 0.54 -1.77 0.00 0.00 176.55 175.32 1yuu n ARG 96 N 0.00 0.00 -3.65 6.28 1.74 -1.26 -4.73 116.66 115.04 1yuu n ARG 96 Ca 0.00 0.00 -0.03 0.00 -0.77 0.00 0.00 57.85 57.05 1yuu n ARG 96 Cb 0.00 0.00 -0.07 0.00 -1.02 0.00 0.00 32.46 31.37 1yuu n ARG 96 CO 0.00 0.00 0.00 0.15 -1.52 0.00 0.00 177.63 176.26 1yuu s LYS 97 N 0.00 0.10 0.00 5.56 -0.14 -1.26 -5.29 119.74 118.71 1yuu s LYS 97 Ca 0.00 0.12 0.16 0.00 -1.36 0.00 0.00 55.97 54.89 1yuu s LYS 97 Cb 0.00 0.05 0.13 0.00 -1.68 0.00 0.00 37.83 36.33 1yuu s LYS 97 CO 0.00 -0.01 1.00 1.63 -0.76 0.00 0.00 175.35 177.21