#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kit s VAL 4 N 0.00 -0.02 0.09 3.15 0.11 -1.26 -3.69 120.40 118.79 3kit s VAL 4 Ca 0.00 0.06 -0.31 0.00 -2.93 0.00 0.00 61.98 58.81 3kit s VAL 4 Cb 0.00 -0.43 -0.09 0.00 -1.53 0.00 0.00 36.38 34.33 3kit s VAL 4 CO 0.00 0.03 1.61 0.00 -3.33 0.00 0.00 175.10 173.41 3kit h GLU 6 N 7.87 0.00 0.00 0.00 5.08 -1.85 -0.68 114.58 125.00 3kit h GLU 6 Ca -0.42 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 57.92 3kit h GLU 6 Cb 1.20 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.45 3kit h GLU 6 CO 0.92 0.25 -0.78 -0.89 -1.00 0.00 0.00 179.01 177.51 3kit n ILE 7 N -3.53 1.46 0.58 3.13 -0.00 -1.26 -4.65 119.36 115.08 3kit n ILE 7 Ca -0.01 0.16 0.12 0.00 -0.00 0.00 0.00 62.75 63.03 3kit n ILE 7 Cb 0.40 -2.35 0.25 0.00 -0.00 0.00 0.00 39.64 37.93 3kit n ILE 7 CO 0.00 0.00 0.00 0.77 -0.00 0.00 0.00 176.55 177.32 3kit h SER 8 N -1.00 0.00 -0.28 4.38 4.64 -1.97 -3.47 113.55 115.84 3kit h SER 8 Ca -0.03 -0.14 -0.12 0.00 -0.47 0.00 0.00 61.79 61.03 3kit h SER 8 Cb 0.76 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 62.80 3kit h SER 8 CO -0.02 0.07 -0.11 0.61 -0.87 0.00 0.00 176.83 176.51 3kit n GLY 9 N 1.32 0.82 3.66 -0.77 0.00 -0.26 -4.95 105.19 105.00 3kit n GLY 9 Ca 0.04 -0.48 -0.42 0.00 0.00 0.00 0.00 46.02 45.16 3kit n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kit s LYS 10 N -2.16 4.10 0.21 1.61 1.02 -1.26 -4.65 119.74 118.61 3kit s LYS 10 Ca 0.00 2.24 0.09 0.00 0.02 0.00 0.00 55.97 58.32 3kit s LYS 10 Cb 0.00 -4.05 -0.04 0.00 -0.52 0.00 0.00 37.83 33.22 3kit s LYS 10 CO 0.00 -0.96 -0.08 -0.98 -0.92 0.00 0.00 175.35 172.41 3kit s ARG 11 N 4.28 2.08 0.16 1.68 1.70 -1.26 -1.19 118.95 126.39 3kit s ARG 11 Ca 0.78 -1.34 -0.33 0.00 -0.47 0.00 0.00 55.73 54.37 3kit s ARG 11 Cb -0.35 -2.13 -0.13 0.00 -0.57 0.00 0.00 34.95 31.78 3kit s ARG 11 CO 0.33 0.41 1.69 -0.35 -1.08 0.00 0.00 175.30 176.30 3kit n PRO 12 N -0.22 2.48 -3.13 3.89 -0.04 -1.24 -4.81 135.00 131.93 3kit n PRO 12 Ca -0.09 0.90 -0.18 0.00 -0.04 0.00 0.00 63.50 64.08 3kit n PRO 12 Cb 0.57 -2.72 0.01 0.00 -0.04 0.00 0.00 33.50 31.31 3kit n PRO 12 CO 0.00 0.00 0.00 0.96 -0.04 0.00 0.00 175.50 176.42 3kit s ILE 13 N 1.47 2.85 -0.10 0.52 -4.36 -0.63 -4.91 121.20 116.03 3kit s ILE 13 Ca 0.79 -1.07 -0.01 0.00 -0.26 0.00 0.00 60.65 60.09 3kit s ILE 13 Cb -0.59 -2.92 -0.03 0.00 1.25 0.00 0.00 42.46 40.17 3kit s ILE 13 CO 0.37 0.00 -0.05 0.54 0.24 0.00 0.00 174.94 176.04 3kit s VAL 14 N -2.40 3.87 0.11 8.37 0.11 -1.26 -0.98 120.40 128.21 3kit s VAL 14 Ca 0.54 -0.40 -0.11 0.00 -2.93 0.00 0.00 61.98 59.08 3kit s VAL 14 Cb -0.08 -2.63 0.01 0.00 -1.53 0.00 0.00 36.38 32.15 3kit s VAL 14 CO 0.32 0.56 0.28 0.00 -3.33 0.00 0.00 175.10 172.93 3kit s ALA 15 N -0.39 -0.45 0.72 1.54 0.00 0.74 -4.93 121.76 118.99 3kit s ALA 15 Ca 0.06 -0.45 -0.05 0.00 0.00 0.00 0.00 51.96 51.52 3kit s ALA 15 Cb -0.12 0.60 0.10 0.00 0.00 0.00 0.00 23.12 23.69 3kit s ALA 15 CO 0.02 -0.57 1.02 -0.80 0.00 0.00 0.00 175.76 175.42 3kit s ASN 16 N -2.85 4.51 -0.44 0.00 0.01 -1.26 -0.42 114.94 114.48 3kit s ASN 16 Ca 0.06 0.13 0.02 0.00 -0.71 0.00 0.00 52.86 52.35 3kit s ASN 16 Cb 0.04 -0.65 0.13 0.00 0.41 0.00 0.00 41.25 41.18 3kit s ASN 16 CO -0.10 -1.77 0.24 -0.55 -1.51 0.00 0.00 177.10 173.41 3kit s SER 17 N -4.62 3.69 -0.07 -1.22 0.15 -0.55 -4.80 113.70 106.29 3kit s SER 17 Ca 0.63 -2.65 -0.26 0.00 0.70 0.00 0.00 55.95 54.37 3kit s SER 17 Cb -0.08 -1.07 -0.03 0.00 -1.71 0.00 0.00 66.02 63.13 3kit s SER 17 CO 0.45 -0.27 0.84 -0.63 1.20 0.00 0.00 173.24 174.83 3kit s ILE 18 N 0.32 4.93 -0.26 6.45 1.01 -1.26 -2.44 121.20 129.95 3kit s ILE 18 Ca 0.18 1.73 -0.07 0.00 0.00 0.00 0.00 60.65 62.48 3kit s ILE 18 Cb -0.24 -4.17 -0.02 0.00 0.01 0.00 0.00 42.46 38.03 3kit s ILE 18 CO 0.00 0.16 0.08 -1.10 0.00 0.00 0.00 174.94 174.08 3kit s GLN 19 N 1.24 3.54 0.07 2.79 -1.52 0.17 -4.99 119.66 120.96 3kit s GLN 19 Ca 0.43 -0.56 0.09 0.00 -1.95 0.00 0.00 55.36 53.37 3kit s GLN 19 Cb -0.19 -3.35 -0.03 0.00 -0.22 0.00 0.00 33.01 29.22 3kit s GLN 19 CO 0.20 -0.25 -0.24 1.03 -0.25 0.00 0.00 175.29 175.78 3kit s ARG 20 N 1.60 1.51 -0.00 2.91 0.52 -1.26 0.12 118.95 124.34 3kit s ARG 20 Ca 0.06 -1.14 0.03 0.00 -0.52 0.00 0.00 55.73 54.17 3kit s ARG 20 Cb -0.16 -1.77 -0.01 0.00 0.52 0.00 0.00 34.95 33.54 3kit s ARG 20 CO 0.04 0.44 -0.11 1.03 0.02 0.00 0.00 175.30 176.72 3kit s ARG 21 N -1.51 0.89 0.00 3.54 0.52 -0.58 -4.87 118.95 116.93 3kit s ARG 21 Ca 0.11 -0.42 0.00 0.00 -0.52 0.00 0.00 55.73 54.89 3kit s ARG 21 Cb -0.10 -0.86 0.00 0.00 0.52 0.00 0.00 34.95 34.52 3kit s ARG 21 CO 0.03 0.23 0.00 0.41 0.02 0.00 0.00 175.30 176.00 3kit n GLY 22 N 2.72 3.81 3.68 -3.53 0.00 -1.26 -2.15 105.19 108.47 3kit n GLY 22 Ca -0.14 -1.63 -0.42 0.00 0.00 0.00 0.00 46.02 43.82 3kit n GLY 22 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kit s LYS 23 N -3.71 4.38 0.99 1.61 2.20 -1.24 -4.71 119.74 119.27 3kit s LYS 23 Ca 0.00 1.49 -0.16 0.00 -0.36 0.00 0.00 55.97 56.94 3kit s LYS 23 Cb 0.00 -3.56 -0.04 0.00 -1.51 0.00 0.00 37.83 32.73 3kit s LYS 23 CO 0.00 -0.39 -0.22 0.00 -0.36 0.00 0.00 175.35 174.38 3kit n ALA 24 N 5.19 -4.05 0.14 3.13 0.00 -1.26 -3.00 120.51 120.66 3kit n ALA 24 Ca 0.10 -0.80 0.11 0.00 0.00 0.00 0.00 53.44 52.84 3kit n ALA 24 Cb 0.48 -1.46 0.05 0.00 0.00 0.00 0.00 19.45 18.52 3kit n ALA 24 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.50 177.28 3kit h LYS 25 N -1.40 0.00 0.00 0.00 3.64 -1.84 -3.18 116.57 113.79 3kit h LYS 25 Ca -0.45 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 58.93 3kit h LYS 25 Cb 1.31 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.13 3kit h LYS 25 CO 0.30 0.03 0.00 -2.13 -2.27 0.00 0.00 179.45 175.38 3kit n ARG 26 N -2.84 0.04 0.00 1.90 0.63 -1.26 -4.31 116.66 110.82 3kit n ARG 26 Ca 0.01 0.33 0.00 0.00 -0.92 0.00 0.00 57.85 57.27 3kit n ARG 26 Cb 0.56 -1.50 0.00 0.00 0.45 0.00 0.00 32.46 31.97 3kit n ARG 26 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51 3kit n GLU 27 N -1.39 0.00 -0.17 -0.14 1.02 -1.20 -5.02 120.64 113.74 3kit n GLU 27 Ca 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 57.16 57.14 3kit n GLU 27 Cb 0.05 0.00 0.07 0.00 -0.02 0.00 0.00 31.44 31.54 3kit n GLU 27 CO 0.00 0.00 0.00 0.78 1.18 0.00 0.00 177.13 179.09 3kit h GLY 28 N 0.00 0.61 0.00 0.62 0.00 -1.80 -3.49 103.07 99.01 3kit h GLY 28 Ca 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47.33 47.34 3kit h GLY 28 CO 0.00 -0.11 0.00 0.61 0.00 0.00 0.00 176.54 177.04 3kit n GLY 29 N -1.30 -0.01 3.68 4.60 0.00 -1.21 -5.01 105.19 105.94 3kit n GLY 29 Ca 0.06 -1.62 0.00 0.00 0.00 0.00 0.00 46.02 44.47 3kit n GLY 29 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 3kit n VAL 30 N 9.00 0.00 -4.68 1.61 0.24 -1.26 -4.36 118.33 118.88 3kit n VAL 30 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.30 3kit n VAL 30 Cb 0.00 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 32.37 3kit n VAL 30 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3kit n GLY 31 N -0.64 -0.01 3.78 7.63 0.00 -1.16 -4.91 105.19 109.89 3kit n GLY 31 Ca 0.00 -1.00 -0.22 0.00 0.00 0.00 0.00 46.02 44.80 3kit n GLY 31 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kit s LYS 32 N 0.00 2.63 -0.03 1.61 1.02 -1.25 -3.71 119.74 120.00 3kit s LYS 32 Ca 0.00 -1.31 0.03 0.00 0.02 0.00 0.00 55.97 54.71 3kit s LYS 32 Cb 0.00 -2.38 0.00 0.00 -0.52 0.00 0.00 37.83 34.93 3kit s LYS 32 CO 0.00 0.22 -0.11 0.15 -0.92 0.00 0.00 175.35 174.69 3kit s LYS 33 N -3.87 1.13 -0.42 1.68 -0.14 -0.91 -5.00 119.74 112.20 3kit s LYS 33 Ca 0.36 -0.38 -0.26 0.00 -1.36 0.00 0.00 55.97 54.34 3kit s LYS 33 Cb -0.06 -1.04 0.02 0.00 -1.68 0.00 0.00 37.83 35.08 3kit s LYS 33 CO 0.24 0.15 0.93 0.99 -0.76 0.00 0.00 175.35 176.90 3kit s THR 34 N 0.13 4.51 -0.17 2.17 2.01 -1.26 -1.53 115.64 121.50 3kit s THR 34 Ca -0.03 0.94 0.16 0.00 0.31 0.00 0.00 61.69 63.07 3kit s THR 34 Cb -0.09 -4.40 0.09 0.00 0.01 0.00 0.00 72.50 68.11 3kit s THR 34 CO 0.01 -0.72 1.46 0.00 -0.69 0.00 0.00 174.62 174.68 3kit h THR 35 N 5.98 0.80 -1.54 -0.82 1.03 0.55 -3.48 112.91 115.44 3kit h THR 35 Ca -0.24 -2.12 0.08 0.00 -0.01 0.00 0.00 66.41 64.13 3kit h THR 35 Cb 1.08 2.38 -0.24 0.00 -1.07 0.00 0.00 68.15 70.30 3kit h THR 35 CO 1.01 0.45 0.55 -0.83 -0.01 0.00 0.00 175.52 176.70 3kit s GLY 36 N -4.44 -0.23 -0.19 2.99 0.00 -1.07 -4.98 107.32 99.40 3kit s GLY 36 Ca 0.04 2.17 -0.04 0.00 0.00 0.00 0.00 44.72 46.89 3kit s GLY 36 CO 0.74 1.16 0.07 -0.42 0.00 0.00 0.00 173.10 174.65 3kit s ILE 37 N -0.90 0.24 0.34 0.90 1.01 -1.26 0.43 121.20 121.96 3kit s ILE 37 Ca -0.01 -0.42 0.07 0.00 0.00 0.00 0.00 60.65 60.30 3kit s ILE 37 Cb -0.01 -0.85 -0.03 0.00 0.01 0.00 0.00 42.46 41.58 3kit s ILE 37 CO -0.00 -0.28 0.29 -0.55 0.00 0.00 0.00 174.94 174.40 3kit s SER 38 N 1.98 5.29 -0.14 3.58 0.15 -1.02 -4.93 113.70 118.60 3kit s SER 38 Ca 0.01 -0.50 -0.03 0.00 0.70 0.00 0.00 55.95 56.13 3kit s SER 38 Cb -0.17 -0.97 -0.03 0.00 -1.71 0.00 0.00 66.02 63.14 3kit s SER 38 CO -0.10 -0.36 -0.03 -0.75 1.20 0.00 0.00 173.24 173.20 3kit s LYS 39 N -4.00 3.57 0.21 5.44 2.20 -1.26 -1.49 119.74 124.41 3kit s LYS 39 Ca 0.41 -0.50 -0.07 0.00 -0.36 0.00 0.00 55.97 55.45 3kit s LYS 39 Cb -0.06 -2.90 -0.02 0.00 -1.51 0.00 0.00 37.83 33.34 3kit s LYS 39 CO 0.27 0.32 0.30 -0.98 -0.36 0.00 0.00 175.35 174.90 3kit s ARG 40 N 0.15 1.33 -0.06 4.03 1.04 0.43 -4.93 118.95 120.95 3kit s ARG 40 Ca -0.01 -1.39 0.05 0.00 -1.04 0.00 0.00 55.73 53.35 3kit s ARG 40 Cb -0.14 0.37 -0.02 0.00 -2.04 0.00 0.00 34.95 33.13 3kit s ARG 40 CO 0.03 -0.50 -0.21 -0.98 -0.04 0.00 0.00 175.30 173.59 3kit s ARG 41 N -4.06 2.53 -0.27 3.89 1.70 -1.26 -0.19 118.95 121.29 3kit s ARG 41 Ca 0.28 -0.84 -0.12 0.00 -0.47 0.00 0.00 55.73 54.58 3kit s ARG 41 Cb 0.03 -2.24 -0.05 0.00 -0.57 0.00 0.00 34.95 32.13 3kit s ARG 41 CO 0.08 0.46 0.26 -0.65 -1.08 0.00 0.00 175.30 174.37 3kit s GLN 42 N -0.35 3.99 0.45 3.89 -0.21 -0.16 -4.95 119.66 122.32 3kit s GLN 42 Ca 0.02 -0.18 -0.07 0.00 0.02 0.00 0.00 55.36 55.15 3kit s GLN 42 Cb -0.12 -3.65 -0.05 0.00 1.00 0.00 0.00 33.01 30.19 3kit s GLN 42 CO 0.02 -0.19 0.77 0.71 -2.12 0.00 0.00 175.29 174.47 3kit s TYR 43 N 1.81 3.53 -0.35 0.91 4.12 -1.26 -1.61 117.35 124.50 3kit s TYR 43 Ca 0.10 0.87 -0.20 0.00 0.02 0.00 0.00 57.07 57.86 3kit s TYR 43 Cb -0.16 -2.33 0.00 0.00 -1.52 0.00 0.00 41.96 37.95 3kit s TYR 43 CO 0.10 -0.20 0.60 -2.14 0.02 0.00 0.00 175.55 173.92 3kit s PRO 44 N -4.42 3.67 -0.34 -1.71 0.02 -1.26 -4.96 135.00 126.00 3kit s PRO 44 Ca 0.48 -0.01 -0.38 0.00 0.02 0.00 0.00 61.00 61.12 3kit s PRO 44 Cb -0.10 -3.81 -0.13 0.00 0.02 0.00 0.00 34.50 30.48 3kit s PRO 44 CO 0.40 -0.70 2.04 -1.71 -0.33 0.00 0.00 177.00 176.71 3kit n ASN 45 N 5.94 2.10 -3.81 2.53 4.05 -1.26 -4.85 115.26 119.96 3kit n ASN 45 Ca -0.02 0.66 -0.13 0.00 0.45 0.00 0.00 54.58 55.54 3kit n ASN 45 Cb 0.49 -1.19 -0.14 0.00 1.23 0.00 0.00 39.78 40.17 3kit n ASN 45 CO 0.00 0.00 0.00 -1.48 -3.05 0.00 0.00 177.26 172.73 3kit s LEU 46 N 5.95 1.39 0.50 1.20 2.34 -1.26 0.36 118.68 129.15 3kit s LEU 46 Ca 1.07 0.19 0.01 0.00 0.06 0.00 0.00 54.13 55.46 3kit s LEU 46 Cb -0.99 0.28 -0.01 0.00 -0.56 0.00 0.00 46.19 44.91 3kit s LEU 46 CO 0.56 -0.07 0.03 -1.10 -1.06 0.00 0.00 176.35 174.71 3kit s GLN 47 N 0.41 2.17 -0.21 1.48 -1.52 -0.30 -4.85 119.66 116.84 3kit s GLN 47 Ca -0.03 -2.39 -0.13 0.00 -1.95 0.00 0.00 55.36 50.86 3kit s GLN 47 Cb -0.04 -1.35 -0.05 0.00 -0.22 0.00 0.00 33.01 31.35 3kit s GLN 47 CO -0.02 -0.41 0.26 0.15 -0.25 0.00 0.00 175.29 175.03 3kit s LYS 48 N -3.85 4.14 -0.25 2.91 3.01 -1.26 -2.01 119.74 122.44 3kit s LYS 48 Ca 0.07 -0.05 0.00 0.00 -1.01 0.00 0.00 55.97 54.98 3kit s LYS 48 Cb 0.01 -3.51 0.04 0.00 -1.01 0.00 0.00 37.83 33.36 3kit s LYS 48 CO 0.04 0.07 -0.09 0.08 0.51 0.00 0.00 175.35 175.96 3kit s VAL 49 N 1.01 2.53 0.19 3.17 1.01 -0.26 -5.00 120.40 123.06 3kit s VAL 49 Ca 0.13 -1.23 -0.03 0.00 0.00 0.00 0.00 61.98 60.84 3kit s VAL 49 Cb -0.14 -2.33 -0.05 0.00 0.00 0.00 0.00 36.38 33.87 3kit s VAL 49 CO 0.05 0.16 0.41 -0.13 0.00 0.00 0.00 175.10 175.58 3kit s ARG 50 N 1.24 3.57 0.24 2.72 0.52 -1.26 -0.36 118.95 125.62 3kit s ARG 50 Ca -0.02 -0.19 -0.16 0.00 -0.52 0.00 0.00 55.73 54.83 3kit s ARG 50 Cb -0.17 -2.82 0.01 0.00 0.52 0.00 0.00 34.95 32.49 3kit s ARG 50 CO -0.06 0.40 0.54 0.54 0.02 0.00 0.00 175.30 176.75 3kit s VAL 51 N -1.82 0.01 0.00 3.52 0.11 -0.97 -4.96 120.40 116.29 3kit s VAL 51 Ca 0.40 -1.11 0.00 0.00 -2.93 0.00 0.00 61.98 58.34 3kit s VAL 51 Cb -0.11 -1.94 0.00 0.00 -1.53 0.00 0.00 36.38 32.79 3kit s VAL 51 CO 0.27 -0.05 0.00 0.54 -3.33 0.00 0.00 175.10 172.54 3kit n ARG 52 N -0.38 0.00 -3.01 1.54 5.12 -1.26 -3.98 116.66 114.68 3kit n ARG 52 Ca -0.05 0.45 -0.01 0.00 -1.93 0.00 0.00 57.85 56.32 3kit n ARG 52 Cb 0.61 -0.95 -0.01 0.00 -1.16 0.00 0.00 32.46 30.95 3kit n ARG 52 CO 0.00 0.00 0.00 0.28 -1.93 0.00 0.00 177.63 175.98 3kit n VAL 53 N -1.90 -4.00 -1.45 1.55 0.31 -1.26 -4.17 118.33 107.41 3kit n VAL 53 Ca 0.00 0.72 0.00 0.00 -0.01 0.00 0.00 64.34 65.05 3kit n VAL 53 Cb 0.00 -3.63 0.00 0.00 -0.91 0.00 0.00 33.84 29.30 3kit n VAL 53 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3kit n ALA 54 N 1.88 0.00 -0.09 3.52 0.00 -1.26 -3.95 120.51 120.61 3kit n ALA 54 Ca -0.06 0.00 -0.16 0.00 0.00 0.00 0.00 53.44 53.22 3kit n ALA 54 Cb 0.25 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.61 3kit n ALA 54 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 3kit h GLY 55 N 0.00 0.00 -1.02 0.00 0.00 -1.88 -3.49 103.07 96.68 3kit h GLY 55 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 47.33 46.92 3kit h GLY 55 CO 0.00 0.00 -0.07 1.20 0.00 0.00 0.00 176.54 177.67 3kit s GLN 56 N -2.26 -2.08 0.00 4.80 -1.52 -1.25 -5.01 119.66 112.34 3kit s GLN 56 Ca -0.22 0.46 0.21 0.00 -1.95 0.00 0.00 55.36 53.86 3kit s GLN 56 Cb 0.03 -1.45 -0.20 0.00 -0.22 0.00 0.00 33.01 31.17 3kit s GLN 56 CO 0.50 -4.40 0.89 -1.91 -0.25 0.00 0.00 175.29 170.12 3kit n GLU 57 N -5.34 0.27 0.00 2.91 2.13 -1.26 -4.39 120.64 114.97 3kit n GLU 57 Ca 0.08 -0.09 0.00 0.00 0.66 0.00 0.00 57.16 57.80 3kit n GLU 57 Cb 0.57 -1.47 0.00 0.00 0.27 0.00 0.00 31.44 30.81 3kit n GLU 57 CO 0.00 0.00 0.00 1.51 -0.41 0.00 0.00 177.13 178.23 3kit n ILE 58 N -1.35 0.00 -4.19 6.31 3.06 -1.26 -3.04 119.36 118.90 3kit n ILE 58 Ca 0.04 0.00 -0.31 0.00 -2.50 0.00 0.00 62.75 59.98 3kit n ILE 58 Cb 0.33 0.00 -0.16 0.00 0.54 0.00 0.00 39.64 40.35 3kit n ILE 58 CO 0.00 0.00 0.00 0.28 -2.50 0.00 0.00 176.55 174.33 3kit s THR 59 N 0.00 1.78 0.49 9.51 -1.32 -1.26 -2.29 115.64 122.54 3kit s THR 59 Ca 0.00 -0.77 -0.05 0.00 -1.21 0.00 0.00 61.69 59.66 3kit s THR 59 Cb 0.00 -1.62 -0.03 0.00 -1.51 0.00 0.00 72.50 69.34 3kit s THR 59 CO 0.00 0.49 0.79 -0.36 -2.21 0.00 0.00 174.62 173.33 3kit s PHE 60 N 1.28 3.49 -0.57 9.09 0.08 0.51 -4.92 117.98 126.95 3kit s PHE 60 Ca 0.02 0.73 0.05 0.00 0.12 0.00 0.00 56.93 57.85 3kit s PHE 60 Cb -0.13 -2.35 0.17 0.00 -0.57 0.00 0.00 43.02 40.14 3kit s PHE 60 CO -0.09 -0.35 0.43 -2.13 -0.10 0.00 0.00 175.22 172.99 3kit n ARG 61 N -2.28 1.12 -4.17 0.44 0.63 -1.26 -1.10 116.66 110.05 3kit n ARG 61 Ca 0.01 -3.90 -0.25 0.00 -0.92 0.00 0.00 57.85 52.79 3kit n ARG 61 Cb 0.56 -2.00 -0.06 0.00 0.45 0.00 0.00 32.46 31.40 3kit n ARG 61 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 3kit s VAL 62 N -0.83 4.04 0.34 5.15 0.11 -0.85 -2.48 120.40 125.89 3kit s VAL 62 Ca 0.29 -1.39 -0.29 0.00 -2.93 0.00 0.00 61.98 57.66 3kit s VAL 62 Cb 0.00 -3.09 -0.11 0.00 -1.53 0.00 0.00 36.38 31.65 3kit s VAL 62 CO -0.18 -0.19 1.50 0.00 -3.33 0.00 0.00 175.10 172.90 3kit s ALA 63 N -1.90 3.62 0.51 1.54 0.00 -1.26 -1.14 121.76 123.13 3kit s ALA 63 Ca 0.30 1.53 0.19 0.00 0.00 0.00 0.00 51.96 53.98 3kit s ALA 63 Cb -0.09 -3.61 1.28 0.00 0.00 0.00 0.00 23.12 20.71 3kit s ALA 63 CO 0.21 -0.98 2.07 0.00 0.00 0.00 0.00 175.76 177.06 3kit h ALA 64 N 3.72 2.20 -0.62 0.00 0.00 -0.42 -0.15 119.26 123.98 3kit h ALA 64 Ca -0.49 -0.01 0.04 0.00 0.00 0.00 0.00 54.91 54.45 3kit h ALA 64 Cb 1.23 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.99 3kit h ALA 64 CO 0.70 -0.27 0.41 0.66 0.00 0.00 0.00 179.25 180.75 3kit h SER 65 N 0.06 0.60 -0.58 0.00 4.64 -1.89 -2.68 113.55 113.69 3kit h SER 65 Ca 0.13 -0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.45 3kit h SER 65 Cb 0.46 -0.13 0.00 0.00 -0.31 0.00 0.00 62.40 62.42 3kit h SER 65 CO -0.01 0.40 0.00 1.41 -0.87 0.00 0.00 176.83 177.76 3kit n HIS 66 N -4.47 1.17 -0.24 4.77 -0.00 -0.08 -4.71 115.22 111.65 3kit n HIS 66 Ca 0.08 -0.59 -0.01 0.00 -0.00 0.00 0.00 57.72 57.20 3kit n HIS 66 Cb 0.17 -0.17 0.06 0.00 -0.00 0.00 0.00 29.99 30.05 3kit n HIS 66 CO 0.00 0.00 0.00 0.82 -0.00 0.00 0.00 176.34 177.16 3kit h ILE 67 N 3.59 0.22 -0.63 1.59 2.04 -1.31 -1.72 117.51 121.30 3kit h ILE 67 Ca 0.00 0.00 0.13 0.00 1.00 0.00 0.00 64.86 65.99 3kit h ILE 67 Cb 1.24 0.22 -0.12 0.00 -0.74 0.00 0.00 36.82 37.43 3kit h ILE 67 CO 0.15 0.00 -0.16 1.55 0.00 0.00 0.00 178.15 179.68 3kit h PRO 68 N -0.05 -0.01 -0.32 2.37 0.13 -1.85 0.74 132.00 133.01 3kit h PRO 68 Ca 0.32 0.00 0.09 0.00 -0.87 0.00 0.00 66.00 65.54 3kit h PRO 68 Cb 0.55 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.66 3kit h PRO 68 CO -0.74 -0.00 0.77 -0.22 -0.23 0.00 0.00 178.00 177.57 3kit h LYS 69 N -0.01 0.00 0.04 0.86 1.63 -1.67 0.31 116.57 117.74 3kit h LYS 69 Ca 0.30 0.00 -0.00 0.00 -0.85 0.00 0.00 60.65 60.10 3kit h LYS 69 Cb 0.47 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.10 3kit h LYS 69 CO -0.65 0.00 -0.02 0.28 -3.45 0.00 0.00 179.45 175.61 3kit h VAL 70 N 0.00 1.33 -0.08 2.00 2.07 -0.93 -2.92 116.25 117.72 3kit h VAL 70 Ca 0.15 -1.44 0.01 0.00 0.82 0.00 0.00 66.70 66.24 3kit h VAL 70 Cb 1.69 2.26 -0.01 0.00 -1.52 0.00 0.00 31.29 33.70 3kit h VAL 70 CO -0.00 0.35 0.01 1.88 0.02 0.00 0.00 177.57 179.83 3kit h TYR 71 N -0.72 0.01 -1.32 1.57 -1.99 -0.49 0.86 116.97 114.88 3kit h TYR 71 Ca -0.01 0.01 0.39 0.00 2.00 0.00 0.00 58.73 61.12 3kit h TYR 71 Cb 0.62 0.01 -0.08 0.00 2.00 0.00 0.00 36.73 39.28 3kit h TYR 71 CO 0.14 0.00 0.92 1.49 -0.00 0.00 0.00 178.16 180.71 3kit h GLU 72 N 0.04 0.09 0.00 4.88 4.81 -1.42 1.64 114.58 124.62 3kit h GLU 72 Ca 0.04 -0.01 -0.08 0.00 -0.13 0.00 0.00 59.36 59.18 3kit h GLU 72 Cb 0.03 -0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.38 3kit h GLU 72 CO -0.05 0.06 -0.36 -0.07 -0.73 0.00 0.00 179.01 177.86 3kit h LEU 73 N 0.10 0.00 -0.35 1.64 3.38 -0.66 -2.70 115.31 116.72 3kit h LEU 73 Ca 0.69 0.00 -0.18 0.00 0.09 0.00 0.00 57.88 58.48 3kit h LEU 73 Cb 2.44 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 43.17 3kit h LEU 73 CO -0.15 0.36 -0.83 0.58 0.09 0.00 0.00 178.44 178.49 3kit h VAL 74 N 0.00 1.56 0.00 1.22 2.07 0.32 -2.09 116.25 119.34 3kit h VAL 74 Ca -0.00 -2.76 0.00 0.00 0.82 0.00 0.00 66.70 64.76 3kit h VAL 74 Cb 1.27 2.50 0.00 0.00 -1.52 0.00 0.00 31.29 33.54 3kit h VAL 74 CO 0.05 0.79 0.00 1.21 0.02 0.00 0.00 177.57 179.64 3kit n GLU 75 N -3.59 0.00 0.00 1.57 4.07 -0.16 -2.67 120.64 119.86 3kit n GLU 75 Ca -0.01 0.31 0.00 0.00 -0.06 0.00 0.00 57.16 57.40 3kit n GLU 75 Cb 0.79 -1.09 0.00 0.00 -0.06 0.00 0.00 31.44 31.08 3kit n GLU 75 CO 0.00 0.00 0.00 2.89 -0.06 0.00 0.00 177.13 179.96 3kit n ARG 76 N -1.44 0.00 0.15 5.31 1.85 -1.03 -1.07 116.66 120.43 3kit n ARG 76 Ca 0.00 0.00 0.02 0.00 -1.00 0.00 0.00 57.85 56.87 3kit n ARG 76 Cb 0.00 -1.44 0.19 0.00 -1.05 0.00 0.00 32.46 30.16 3kit n ARG 76 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 3kit h ALA 77 N 1.35 0.88 -0.51 2.89 0.00 -1.14 -3.21 119.26 119.51 3kit h ALA 77 Ca 0.00 -0.49 -0.07 0.00 0.00 0.00 0.00 54.91 54.35 3kit h ALA 77 Cb 0.00 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 3kit h ALA 77 CO 0.00 0.67 0.02 0.87 0.00 0.00 0.00 179.25 180.81 3kit h LYS 78 N 0.00 0.84 -0.47 0.00 1.57 -1.22 -2.75 116.57 114.54 3kit h LYS 78 Ca -0.01 -0.22 0.14 0.00 -1.87 0.00 0.00 60.65 58.69 3kit h LYS 78 Cb 1.12 -0.10 -0.02 0.00 0.08 0.00 0.00 32.23 33.31 3kit h LYS 78 CO 0.07 0.83 0.50 0.78 -0.57 0.00 0.00 179.45 181.06 3kit h GLY 79 N 0.98 0.00 -1.64 3.86 0.00 -1.77 -3.42 103.07 101.09 3kit h GLY 79 Ca 0.16 0.00 -0.48 0.00 0.00 0.00 0.00 47.33 47.01 3kit h GLY 79 CO 0.02 0.00 0.16 1.08 0.00 0.00 0.00 176.54 177.80 3kit s LEU 80 N -7.42 3.28 -0.59 3.11 1.43 -1.04 -5.05 118.68 112.40 3kit s LEU 80 Ca -0.04 0.71 -0.05 0.00 -1.03 0.00 0.00 54.13 53.73 3kit s LEU 80 Cb 0.16 -3.55 0.15 0.00 0.03 0.00 0.00 46.19 42.98 3kit s LEU 80 CO 0.55 -1.01 0.42 -0.75 0.23 0.00 0.00 176.35 175.80 3kit s LYS 81 N -4.95 2.55 -0.04 1.70 2.20 -1.26 -5.07 119.74 114.87 3kit s LYS 81 Ca 0.53 -2.32 0.04 0.00 -0.36 0.00 0.00 55.97 53.86 3kit s LYS 81 Cb -0.10 -3.79 -0.00 0.00 -1.51 0.00 0.00 37.83 32.42 3kit s LYS 81 CO 0.45 -1.17 -0.16 -0.48 -0.36 0.00 0.00 175.35 173.63 3kit s LEU 82 N 0.31 1.92 0.00 5.43 -0.00 -1.26 -5.09 118.68 119.99 3kit s LEU 82 Ca 0.14 -0.33 0.00 0.00 -0.00 0.00 0.00 54.13 53.94 3kit s LEU 82 Cb -0.20 -0.91 0.00 0.00 -0.00 0.00 0.00 46.19 45.07 3kit s LEU 82 CO -0.04 0.15 0.00 -0.62 -0.00 0.00 0.00 176.35 175.84 3kit n GLU 83 N 3.09 0.00 -3.00 1.48 4.71 -1.26 -4.83 120.64 120.83 3kit n GLU 83 Ca -0.18 0.00 -0.01 0.00 -0.01 0.00 0.00 57.16 56.97 3kit n GLU 83 Cb 0.53 0.00 -0.01 0.00 -1.01 0.00 0.00 31.44 30.96 3kit n GLU 83 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 3kit n GLY 84 N 0.00 -1.50 2.59 0.62 0.00 -1.26 -4.07 105.19 101.57 3kit n GLY 84 Ca 0.00 0.31 0.00 0.00 0.00 0.00 0.00 46.02 46.33 3kit n GLY 84 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3kit n LEU 85 N 1.53 -1.49 -3.44 0.99 4.77 -1.26 -4.69 117.00 113.41 3kit n LEU 85 Ca -0.05 -1.00 -0.26 0.00 -0.03 0.00 0.00 56.01 54.68 3kit n LEU 85 Cb 0.30 -0.37 -0.11 0.00 -2.33 0.00 0.00 43.42 40.90 3kit n LEU 85 CO 0.14 -1.24 -0.28 -0.94 -1.33 0.00 0.00 177.39 173.75 3kit s SER 86 N 0.73 2.54 0.16 -1.43 1.04 -1.26 -5.00 113.70 110.48 3kit s SER 86 Ca 0.00 -1.89 -0.09 0.00 0.48 0.00 0.00 55.95 54.45 3kit s SER 86 Cb 0.00 -0.12 -0.00 0.00 0.10 0.00 0.00 66.02 66.00 3kit s SER 86 CO 0.00 -0.31 1.49 1.55 0.98 0.00 0.00 173.24 176.95 3kit h PRO 87 N 7.23 0.88 -0.88 4.02 0.13 -1.93 -2.11 132.00 139.34 3kit h PRO 87 Ca 0.02 -0.46 0.17 0.00 -0.87 0.00 0.00 66.00 64.86 3kit h PRO 87 Cb 1.00 0.02 -0.07 0.00 0.13 0.00 0.00 31.00 32.08 3kit h PRO 87 CO 0.27 1.11 0.57 -0.22 -0.23 0.00 0.00 178.00 179.50 3kit h LYS 88 N 0.71 0.52 0.00 0.86 3.11 -1.98 0.61 116.57 120.41 3kit h LYS 88 Ca 0.06 -0.03 -0.11 0.00 -2.81 0.00 0.00 60.65 57.75 3kit h LYS 88 Cb 0.98 -0.12 -0.02 0.00 -1.00 0.00 0.00 32.23 32.08 3kit h LYS 88 CO 0.09 0.34 -0.71 0.93 -2.81 0.00 0.00 179.45 177.29 3kit h GLU 89 N 0.53 0.00 0.63 1.90 5.08 -1.90 -3.04 114.58 117.78 3kit h GLU 89 Ca 0.45 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.78 3kit h GLU 89 Cb 0.93 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.19 3kit h GLU 89 CO -0.19 0.42 -0.30 0.82 -1.00 0.00 0.00 179.01 178.76 3kit h ILE 90 N 0.00 0.00 -0.98 3.13 1.08 -0.24 -1.64 117.51 118.86 3kit h ILE 90 Ca -0.04 -0.37 0.12 0.00 -0.39 0.00 0.00 64.86 64.18 3kit h ILE 90 Cb 1.41 0.00 -0.14 0.00 -3.07 0.00 0.00 36.82 35.02 3kit h ILE 90 CO 0.06 0.00 -0.50 0.50 -0.69 0.00 0.00 178.15 177.52 3kit h LYS 91 N -1.22 -0.01 -0.64 2.37 3.64 -1.35 1.66 116.57 121.02 3kit h LYS 91 Ca -0.09 0.00 0.13 0.00 -1.27 0.00 0.00 60.65 59.43 3kit h LYS 91 Cb 0.65 0.00 -0.12 0.00 -0.41 0.00 0.00 32.23 32.36 3kit h LYS 91 CO 0.14 -0.01 -0.08 -0.22 -2.27 0.00 0.00 179.45 177.02 3kit h LYS 92 N -0.01 0.05 -0.23 1.90 3.64 -1.52 0.44 116.57 120.85 3kit h LYS 92 Ca 0.24 -0.00 0.07 0.00 -1.27 0.00 0.00 60.65 59.69 3kit h LYS 92 Cb 0.50 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.30 3kit h LYS 92 CO -0.95 0.04 0.25 0.93 -2.27 0.00 0.00 179.45 177.44 3kit h GLU 93 N 0.06 0.00 -6.51 1.90 4.39 0.35 -3.39 114.58 111.37 3kit h GLU 93 Ca 0.33 0.00 -0.55 0.00 0.34 0.00 0.00 59.36 59.47 3kit h GLU 93 Cb 0.52 0.00 -0.06 0.00 -0.10 0.00 0.00 28.75 29.11 3kit h GLU 93 CO -0.61 0.00 1.05 -0.51 -1.16 0.00 0.00 179.01 177.79 3kit s LEU 94 N -7.61 3.49 0.00 1.33 1.02 0.14 -5.09 118.68 111.97 3kit s LEU 94 Ca -0.05 0.45 0.00 0.00 0.02 0.00 0.00 54.13 54.55 3kit s LEU 94 Cb 0.15 -3.28 0.00 0.00 0.02 0.00 0.00 46.19 43.08 3kit s LEU 94 CO 0.55 -1.54 0.00 -0.11 0.02 0.00 0.00 176.35 175.27