#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kds n ALA 3 N 0.00 0.00 -2.32 0.55 0.00 -1.26 -5.12 120.51 112.36 2kds n ALA 3 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 53.44 53.13 2kds n ALA 3 Cb 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 19.45 19.29 2kds n ALA 3 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 2kds s ILE 4 N -1.03 2.11 0.02 0.00 1.01 -1.26 -5.13 121.20 116.93 2kds s ILE 4 Ca 0.00 -1.10 0.01 0.00 0.00 0.00 0.00 60.65 59.56 2kds s ILE 4 Cb 0.00 -1.73 -0.04 0.00 0.01 0.00 0.00 42.46 40.70 2kds s ILE 4 CO 0.00 0.57 0.09 -1.61 0.00 0.00 0.00 174.94 174.00 2kds s GLU 5 N -0.64 3.06 0.00 2.79 8.01 -1.26 -5.07 118.70 125.58 2kds s GLU 5 Ca 0.10 -0.53 0.00 0.00 0.01 0.00 0.00 54.97 54.55 2kds s GLU 5 Cb -0.10 -2.84 0.00 0.00 -4.31 0.00 0.00 34.13 26.88 2kds s GLU 5 CO -0.01 0.62 0.00 1.55 0.01 0.00 0.00 175.26 177.43 2kds n VAL 6 N 0.90 0.00 -1.68 2.63 3.14 -1.26 -4.98 118.33 117.08 2kds n VAL 6 Ca -0.11 0.00 -0.09 0.00 -2.96 0.00 0.00 64.34 61.18 2kds n VAL 6 Cb 0.52 0.00 -0.02 0.00 -1.06 0.00 0.00 33.84 33.28 2kds n VAL 6 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 2kds n GLY 7 N 0.00 0.59 3.58 7.55 0.00 -1.03 -4.02 105.19 111.87 2kds n GLY 7 Ca 0.00 -0.57 -0.25 0.00 0.00 0.00 0.00 46.02 45.20 2kds n GLY 7 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2kds s ARG 8 N -3.54 1.95 -0.05 1.61 0.52 -1.24 -4.15 118.95 114.05 2kds s ARG 8 Ca 0.00 -1.83 -0.14 0.00 -0.52 0.00 0.00 55.73 53.24 2kds s ARG 8 Cb 0.00 -1.82 -0.05 0.00 0.52 0.00 0.00 34.95 33.59 2kds s ARG 8 CO 0.00 0.15 0.36 0.42 0.02 0.00 0.00 175.30 176.25 2kds s ILE 9 N -2.56 5.15 0.22 1.52 1.01 -1.26 -1.95 121.20 123.34 2kds s ILE 9 Ca 0.33 0.71 0.11 0.00 0.00 0.00 0.00 60.65 61.80 2kds s ILE 9 Cb 0.01 -3.66 -0.05 0.00 0.01 0.00 0.00 42.46 38.77 2kds s ILE 9 CO 0.18 0.54 -0.17 0.00 0.00 0.00 0.00 174.94 175.49 2kds s VAL 11 N -2.01 1.84 -0.12 0.00 1.01 -0.81 0.21 120.40 120.51 2kds s VAL 11 Ca 0.26 -0.94 -0.18 0.00 0.00 0.00 0.00 61.98 61.12 2kds s VAL 11 Cb -0.07 -1.56 -0.04 0.00 0.00 0.00 0.00 36.38 34.70 2kds s VAL 11 CO 0.14 0.52 0.45 -0.54 0.00 0.00 0.00 175.10 175.66 2kds s LYS 12 N -0.06 4.33 -0.17 2.72 1.02 -0.74 -4.18 119.74 122.66 2kds s LYS 12 Ca -0.05 0.40 0.01 0.00 0.02 0.00 0.00 55.97 56.36 2kds s LYS 12 Cb -0.13 -3.43 0.02 0.00 -0.52 0.00 0.00 37.83 33.76 2kds s LYS 12 CO 0.03 0.17 -0.19 0.08 -0.92 0.00 0.00 175.35 174.52 2kds s VAL 13 N 0.60 1.96 0.02 3.17 1.01 -1.26 -4.02 120.40 121.89 2kds s VAL 13 Ca 0.25 -0.88 -0.10 0.00 0.00 0.00 0.00 61.98 61.25 2kds s VAL 13 Cb -0.15 -1.78 0.01 0.00 0.00 0.00 0.00 36.38 34.46 2kds s VAL 13 CO 0.09 0.52 0.20 -0.54 0.00 0.00 0.00 175.10 175.38 2kds s LYS 14 N 1.28 0.63 0.78 2.72 1.02 -1.26 -5.02 119.74 119.90 2kds s LYS 14 Ca 0.04 -0.50 -0.08 0.00 0.02 0.00 0.00 55.97 55.45 2kds s LYS 14 Cb -0.13 0.26 0.12 0.00 -0.52 0.00 0.00 37.83 37.56 2kds s LYS 14 CO -0.12 -0.17 1.10 0.20 -0.92 0.00 0.00 175.35 175.44 2kds s GLY 15 N -1.78 1.73 0.00 -3.33 0.00 -1.26 -4.29 107.32 98.40 2kds s GLY 15 Ca -0.09 -1.19 0.00 0.00 0.00 0.00 0.00 44.72 43.44 2kds s GLY 15 CO -0.01 -0.64 0.00 0.54 0.00 0.00 0.00 173.10 172.99 2kds n ARG 16 N -3.15 -0.22 0.00 2.90 1.74 -1.26 -4.68 116.66 111.98 2kds n ARG 16 Ca 0.12 0.58 0.00 0.00 -0.77 0.00 0.00 57.85 57.77 2kds n ARG 16 Cb 0.60 -0.71 0.00 0.00 -1.02 0.00 0.00 32.46 31.34 2kds n ARG 16 CO 0.00 0.00 0.00 -1.91 -1.52 0.00 0.00 177.63 174.20 2kds n GLU 17 N 1.14 0.00 0.00 5.56 2.13 -1.26 -5.14 120.64 123.07 2kds n GLU 17 Ca 0.00 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.82 2kds n GLU 17 Cb 0.35 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.06 2kds n GLU 17 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 2kds n ALA 18 N 0.98 0.00 0.00 4.31 0.00 -1.26 -4.14 120.51 120.40 2kds n ALA 18 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2kds n ALA 18 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 2kds n ALA 18 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2kds n GLY 19 N 0.00 -2.07 3.49 0.00 0.00 -1.26 -4.84 105.19 100.51 2kds n GLY 19 Ca 0.00 1.02 -0.14 0.00 0.00 0.00 0.00 46.02 46.90 2kds n GLY 19 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kds s SER 20 N 0.00 -0.61 0.15 1.61 0.01 -1.26 -4.27 113.70 109.33 2kds s SER 20 Ca 0.00 1.09 -0.08 0.00 1.31 0.00 0.00 55.95 58.27 2kds s SER 20 Cb 0.00 1.09 -0.06 0.00 0.21 0.00 0.00 66.02 67.26 2kds s SER 20 CO 0.00 -0.27 0.44 -0.54 0.41 0.00 0.00 173.24 173.28 2kds s LYS 21 N 0.04 3.72 0.01 12.44 1.02 -1.26 -1.79 119.74 133.93 2kds s LYS 21 Ca -0.02 0.11 0.01 0.00 0.02 0.00 0.00 55.97 56.09 2kds s LYS 21 Cb -0.04 -2.84 -0.01 0.00 -0.52 0.00 0.00 37.83 34.42 2kds s LYS 21 CO 0.02 0.45 -0.05 0.00 -0.92 0.00 0.00 175.35 174.86 2kds s VAL 23 N -0.48 4.66 -0.18 0.00 1.01 -0.60 0.28 120.40 125.09 2kds s VAL 23 Ca -0.02 -0.11 -0.09 0.00 0.00 0.00 0.00 61.98 61.76 2kds s VAL 23 Cb -0.04 -3.01 -0.05 0.00 0.00 0.00 0.00 36.38 33.29 2kds s VAL 23 CO -0.00 0.58 0.12 -0.63 0.00 0.00 0.00 175.10 175.17 2kds s ILE 24 N -0.65 5.35 -0.41 2.22 1.01 -0.82 -0.21 121.20 127.69 2kds s ILE 24 Ca 0.11 0.17 0.07 0.00 0.00 0.00 0.00 60.65 61.00 2kds s ILE 24 Cb -0.12 -3.42 0.23 0.00 0.01 0.00 0.00 42.46 39.16 2kds s ILE 24 CO 0.02 0.47 0.55 0.52 0.00 0.00 0.00 174.94 176.51 2kds n VAL 25 N 3.26 -0.66 0.00 2.92 0.31 -0.48 -2.45 118.33 121.23 2kds n VAL 25 Ca -0.17 -3.40 0.00 0.00 -0.01 0.00 0.00 64.34 60.76 2kds n VAL 25 Cb 0.53 -1.26 0.00 0.00 -0.91 0.00 0.00 33.84 32.19 2kds n VAL 25 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 2kds n ASP 26 N 1.77 0.00 -4.07 4.52 2.03 -1.26 -4.01 116.55 115.52 2kds n ASP 26 Ca 0.21 0.00 -0.30 0.00 0.52 0.00 0.00 54.79 55.22 2kds n ASP 26 Cb 0.54 0.00 -0.17 0.00 -0.72 0.00 0.00 41.12 40.77 2kds n ASP 26 CO 0.00 0.00 0.00 -0.51 -1.92 0.00 0.00 177.20 174.77 2kds s ILE 27 N -1.48 1.63 0.00 5.18 2.07 -1.26 -3.08 121.20 124.25 2kds s ILE 27 Ca 0.00 -0.71 0.00 0.00 -1.41 0.00 0.00 60.65 58.53 2kds s ILE 27 Cb 0.00 -1.48 0.00 0.00 0.13 0.00 0.00 42.46 41.11 2kds s ILE 27 CO 0.00 0.47 0.00 -0.38 -1.91 0.00 0.00 174.94 173.12 2kds n ILE 28 N 4.27 0.00 -0.10 2.00 5.41 -1.08 -4.81 119.36 125.06 2kds n ILE 28 Ca -0.19 0.00 0.09 0.00 1.00 0.00 0.00 62.75 63.65 2kds n ILE 28 Cb 0.51 -0.73 0.22 0.00 -0.71 0.00 0.00 39.64 38.93 2kds n ILE 28 CO 0.00 0.00 0.00 -0.67 0.00 0.00 0.00 176.55 175.88 2kds n ASP 29 N -0.74 3.37 0.00 4.38 2.03 -1.26 -4.94 116.55 119.39 2kds n ASP 29 Ca 0.00 -1.96 0.00 0.00 0.52 0.00 0.00 54.79 53.35 2kds n ASP 29 Cb 0.00 -0.32 0.00 0.00 -0.72 0.00 0.00 41.12 40.08 2kds n ASP 29 CO 0.00 0.00 0.00 0.47 -1.92 0.00 0.00 177.20 175.75 2kds n ASP 30 N 1.17 0.00 -0.53 1.67 8.00 -1.26 -4.72 116.55 120.88 2kds n ASP 30 Ca 0.18 0.00 0.10 0.00 0.71 0.00 0.00 54.79 55.77 2kds n ASP 30 Cb 0.53 0.00 0.02 0.00 -0.02 0.00 0.00 41.12 41.65 2kds n ASP 30 CO 0.00 0.00 0.00 -0.46 -0.39 0.00 0.00 177.20 176.35 2kds n ASN 31 N 0.34 2.05 -4.34 -2.24 6.94 -1.26 -4.89 115.26 111.86 2kds n ASN 31 Ca 0.00 -1.53 -0.31 0.00 -0.02 0.00 0.00 54.58 52.72 2kds n ASN 31 Cb 0.00 0.34 -0.15 0.00 -2.36 0.00 0.00 39.78 37.61 2kds n ASN 31 CO 0.00 0.00 0.00 -0.36 -1.03 0.00 0.00 177.26 175.87 2kds s PHE 32 N -2.04 2.39 0.15 -2.53 0.08 -1.26 -1.25 117.98 113.52 2kds s PHE 32 Ca 0.18 -0.39 0.05 0.00 0.12 0.00 0.00 56.93 56.89 2kds s PHE 32 Cb 0.16 -1.51 -0.04 0.00 -0.57 0.00 0.00 43.02 41.05 2kds s PHE 32 CO 0.42 0.01 -0.12 0.14 -0.10 0.00 0.00 175.22 175.57 2kds s VAL 33 N -0.65 1.28 -0.14 -0.44 -7.23 -0.67 -2.62 120.40 109.94 2kds s VAL 33 Ca 0.10 -1.99 -0.06 0.00 -1.81 0.00 0.00 61.98 58.23 2kds s VAL 33 Cb -0.10 -1.78 -0.04 0.00 0.56 0.00 0.00 36.38 35.02 2kds s VAL 33 CO -0.00 -0.64 0.07 -0.22 -0.31 0.00 0.00 175.10 173.99 2kds s LEU 34 N -3.00 3.92 0.09 1.32 0.20 -1.18 -1.39 118.68 118.64 2kds s LEU 34 Ca 0.15 0.22 0.07 0.00 0.69 0.00 0.00 54.13 55.26 2kds s LEU 34 Cb 0.00 -1.95 -0.03 0.00 -0.43 0.00 0.00 46.19 43.78 2kds s LEU 34 CO 0.02 0.30 -0.19 0.68 -0.29 0.00 0.00 176.35 176.87 2kds s VAL 35 N -0.42 1.56 0.03 1.68 -7.23 0.14 -1.38 120.40 114.79 2kds s VAL 35 Ca 0.10 -1.42 -0.04 0.00 -1.81 0.00 0.00 61.98 58.80 2kds s VAL 35 Cb -0.12 -1.42 -0.01 0.00 0.56 0.00 0.00 36.38 35.39 2kds s VAL 35 CO 0.02 -0.05 0.07 0.28 -0.31 0.00 0.00 175.10 175.10 2kds s THR 36 N -1.12 0.13 0.14 5.32 -1.32 0.71 -0.22 115.64 119.28 2kds s THR 36 Ca 0.05 -1.09 -0.19 0.00 -1.21 0.00 0.00 61.69 59.24 2kds s THR 36 Cb -0.10 -0.80 0.05 0.00 -1.51 0.00 0.00 72.50 70.14 2kds s THR 36 CO 0.03 -0.60 0.49 -0.83 -2.21 0.00 0.00 174.62 171.50 2kds s GLY 37 N -2.02 -0.42 0.06 6.08 0.00 -0.92 -1.56 107.32 108.53 2kds s GLY 37 Ca -0.07 0.19 -0.30 0.00 0.00 0.00 0.00 44.72 44.54 2kds s GLY 37 CO -0.04 -0.10 1.90 -4.14 0.00 0.00 0.00 173.10 170.72 2kds s PRO 38 N -3.78 4.14 0.35 2.90 0.02 -1.25 -4.01 135.00 133.37 2kds s PRO 38 Ca 0.02 2.57 0.03 0.00 0.02 0.00 0.00 61.00 63.65 2kds s PRO 38 Cb 0.01 -3.96 0.66 0.00 0.02 0.00 0.00 34.50 31.23 2kds s PRO 38 CO -0.12 -0.91 1.98 -0.22 -0.33 0.00 0.00 177.00 177.40 2kds h LYS 39 N 9.83 0.82 -0.75 5.54 3.64 -1.85 -2.02 116.57 131.78 2kds h LYS 39 Ca -0.48 -0.05 -0.03 0.00 -1.27 0.00 0.00 60.65 58.82 2kds h LYS 39 Cb 1.23 -0.19 -0.03 0.00 -0.41 0.00 0.00 32.23 32.83 2kds h LYS 39 CO 0.94 0.55 0.34 -0.44 -2.27 0.00 0.00 179.45 178.57 2kds h ASP 40 N 0.85 0.99 0.00 4.20 3.32 -1.91 -3.06 116.42 120.81 2kds h ASP 40 Ca 0.28 -0.13 0.00 0.00 0.02 0.00 0.00 57.03 57.20 2kds h ASP 40 Cb 0.06 -0.26 0.00 0.00 0.22 0.00 0.00 39.33 39.35 2kds h ASP 40 CO -0.08 0.86 0.00 -0.38 -1.72 0.00 0.00 179.24 177.92 2kds n ILE 41 N -4.31 0.00 -0.13 0.35 5.41 -0.82 -4.71 119.36 115.15 2kds n ILE 41 Ca 0.07 0.00 -0.02 0.00 1.00 0.00 0.00 62.75 63.80 2kds n ILE 41 Cb 0.15 -0.78 0.22 0.00 -0.71 0.00 0.00 39.64 38.52 2kds n ILE 41 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 176.55 177.29 2kds h THR 42 N 0.00 1.21 0.00 1.39 2.02 -1.70 -3.47 112.91 112.36 2kds h THR 42 Ca 0.00 -0.71 0.00 0.00 0.77 0.00 0.00 66.41 66.47 2kds h THR 42 Cb 0.00 0.59 0.00 0.00 -1.74 0.00 0.00 68.15 67.00 2kds h THR 42 CO 0.00 0.27 0.00 0.61 0.37 0.00 0.00 175.52 176.77 2kds n GLY 43 N -0.97 0.17 3.73 2.16 0.00 -0.84 -4.87 105.19 104.56 2kds n GLY 43 Ca 0.04 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.68 2kds n GLY 43 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2kds s VAL 44 N -2.00 5.16 0.00 1.61 -7.23 -1.26 -4.75 120.40 111.94 2kds s VAL 44 Ca 0.00 0.98 0.00 0.00 -1.81 0.00 0.00 61.98 61.15 2kds s VAL 44 Cb 0.00 -3.83 0.00 0.00 0.56 0.00 0.00 36.38 33.11 2kds s VAL 44 CO 0.00 0.34 0.00 1.17 -0.31 0.00 0.00 175.10 176.30 2kds n LYS 45 N 3.54 0.00 -3.69 4.82 4.81 -1.26 -2.17 118.16 124.22 2kds n LYS 45 Ca -0.07 0.08 -0.11 0.00 -0.87 0.00 0.00 58.31 57.34 2kds n LYS 45 Cb 0.52 -0.41 -0.11 0.00 0.02 0.00 0.00 35.03 35.04 2kds n LYS 45 CO 0.00 0.00 0.00 0.50 1.17 0.00 0.00 177.40 179.07 2kds s ARG 46 N -0.44 0.29 0.21 1.64 3.52 -1.26 -2.24 118.95 120.67 2kds s ARG 46 Ca 0.00 0.79 -0.18 0.00 -0.13 0.00 0.00 55.73 56.20 2kds s ARG 46 Cb 0.00 0.04 0.03 0.00 -1.56 0.00 0.00 34.95 33.45 2kds s ARG 46 CO 0.00 -0.20 0.56 -0.98 -0.81 0.00 0.00 175.30 173.87 2kds s ARG 47 N 1.84 1.45 -0.12 5.12 1.70 0.69 -4.96 118.95 124.68 2kds s ARG 47 Ca -0.06 -0.87 -0.03 0.00 -0.47 0.00 0.00 55.73 54.30 2kds s ARG 47 Cb -0.10 0.54 -0.03 0.00 -0.57 0.00 0.00 34.95 34.78 2kds s ARG 47 CO -0.11 -0.63 0.00 0.50 -1.08 0.00 0.00 175.30 173.98 2kds s ARG 48 N -3.88 3.30 -0.04 3.89 3.52 -1.26 0.28 118.95 124.77 2kds s ARG 48 Ca 0.10 -0.42 0.05 0.00 -0.13 0.00 0.00 55.73 55.32 2kds s ARG 48 Cb -0.02 -2.89 -0.01 0.00 -1.56 0.00 0.00 34.95 30.48 2kds s ARG 48 CO -0.01 0.53 -0.19 0.08 -0.81 0.00 0.00 175.30 174.90 2kds s VAL 49 N -0.40 1.55 0.68 7.11 1.01 -0.48 -4.94 120.40 124.93 2kds s VAL 49 Ca 0.07 -0.80 -0.08 0.00 0.00 0.00 0.00 61.98 61.18 2kds s VAL 49 Cb -0.12 -1.31 0.04 0.00 0.00 0.00 0.00 36.38 34.99 2kds s VAL 49 CO 0.02 0.44 1.01 0.21 0.00 0.00 0.00 175.10 176.78 2kds s ASN 50 N -0.14 5.10 0.57 3.32 3.84 -1.26 -1.67 114.94 124.70 2kds s ASN 50 Ca -0.00 0.67 0.27 0.00 0.21 0.00 0.00 52.86 54.00 2kds s ASN 50 Cb -0.11 -1.43 1.56 0.00 -0.55 0.00 0.00 41.25 40.73 2kds s ASN 50 CO 0.01 -1.44 2.09 0.40 -2.79 0.00 0.00 177.10 175.38 2kds h ILE 51 N -0.53 0.59 -0.65 -5.21 2.04 -1.56 -2.28 117.51 109.90 2kds h ILE 51 Ca -0.45 0.00 0.08 0.00 1.00 0.00 0.00 64.86 65.49 2kds h ILE 51 Cb 1.29 0.84 -0.04 0.00 -0.74 0.00 0.00 36.82 38.17 2kds h ILE 51 CO 0.62 0.00 0.43 -0.07 0.00 0.00 0.00 178.15 179.13 2kds h LEU 52 N 0.00 0.50 -7.37 1.44 3.38 -1.92 -3.22 115.31 108.11 2kds h LEU 52 Ca 0.10 0.01 -0.66 0.00 0.09 0.00 0.00 57.88 57.42 2kds h LEU 52 Cb 0.51 -0.10 -0.39 0.00 0.09 0.00 0.00 40.66 40.78 2kds h LEU 52 CO -0.00 0.31 -0.47 -1.00 0.09 0.00 0.00 178.44 177.37 2kds s HIS 53 N -5.52 3.41 -0.09 1.13 3.76 -0.86 -5.05 115.29 112.07 2kds s HIS 53 Ca -0.09 -3.05 0.02 0.00 -0.15 0.00 0.00 55.06 51.80 2kds s HIS 53 Cb 0.20 -2.97 0.01 0.00 1.11 0.00 0.00 32.58 30.92 2kds s HIS 53 CO 0.76 -0.73 -0.16 -1.17 -0.85 0.00 0.00 174.74 172.59 2kds s LEU 54 N -0.58 1.76 -0.41 0.89 2.96 -1.22 -4.68 118.68 117.40 2kds s LEU 54 Ca 0.20 -0.41 0.01 0.00 -0.22 0.00 0.00 54.13 53.71 2kds s LEU 54 Cb -0.18 -1.07 0.14 0.00 0.50 0.00 0.00 46.19 45.58 2kds s LEU 54 CO -0.06 0.05 0.24 -0.70 -1.32 0.00 0.00 176.35 174.56 2kds s GLU 55 N 0.78 0.98 0.20 1.98 2.56 -1.26 -5.03 118.70 118.91 2kds s GLU 55 Ca -0.11 -1.77 -0.12 0.00 0.00 0.00 0.00 54.97 52.97 2kds s GLU 55 Cb -0.16 -1.87 -0.07 0.00 2.00 0.00 0.00 34.13 34.04 2kds s GLU 55 CO 0.02 -1.20 0.55 -1.25 -0.56 0.00 0.00 175.26 172.82 2kds s PRO 56 N 0.58 3.87 0.35 4.30 0.04 -1.26 -1.93 135.00 140.95 2kds s PRO 56 Ca 0.19 0.37 0.09 0.00 0.04 0.00 0.00 61.00 61.69 2kds s PRO 56 Cb -0.21 -2.75 -0.06 0.00 0.04 0.00 0.00 34.50 31.52 2kds s PRO 56 CO -0.01 0.37 -0.00 0.95 0.04 0.00 0.00 177.00 178.35 2kds s THR 57 N -1.69 2.48 0.26 1.26 -4.23 -0.97 -4.97 115.64 107.78 2kds s THR 57 Ca 0.44 -2.01 -0.30 0.00 -1.18 0.00 0.00 61.69 58.64 2kds s THR 57 Cb -0.13 -2.78 -0.09 0.00 1.34 0.00 0.00 72.50 70.83 2kds s THR 57 CO 0.20 -0.18 1.30 -1.81 -0.54 0.00 0.00 174.62 173.59 2kds s ASP 58 N -3.70 6.88 0.05 3.99 1.01 -1.26 -4.63 116.67 119.01 2kds s ASP 58 Ca 0.35 2.51 -0.14 0.00 0.71 0.00 0.00 52.55 55.97 2kds s ASP 58 Cb 0.01 -2.63 0.05 0.00 1.01 0.00 0.00 42.92 41.37 2kds s ASP 58 CO 0.19 -0.50 0.67 1.17 0.21 0.00 0.00 175.17 176.91 2kds n LYS 59 N 1.81 0.26 -2.47 8.23 3.00 -1.26 -4.84 118.16 122.89 2kds n LYS 59 Ca 0.03 -0.68 -0.27 0.00 -0.00 0.00 0.00 58.31 57.40 2kds n LYS 59 Cb 0.42 0.98 0.02 0.00 0.00 0.00 0.00 35.03 36.45 2kds n LYS 59 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.40 177.55 2kds s LYS 60 N -2.02 3.14 -0.46 1.64 -0.14 -1.26 -4.98 119.74 115.65 2kds s LYS 60 Ca 0.15 0.07 0.03 0.00 -1.36 0.00 0.00 55.97 54.86 2kds s LYS 60 Cb -0.01 -2.31 0.15 0.00 -1.68 0.00 0.00 37.83 33.98 2kds s LYS 60 CO 0.02 -0.53 0.29 0.96 -0.76 0.00 0.00 175.35 175.32 2kds s ILE 61 N -2.91 1.33 -0.35 2.17 -4.36 -1.26 -3.67 121.20 112.15 2kds s ILE 61 Ca 0.52 -2.73 0.03 0.00 -0.26 0.00 0.00 60.65 58.21 2kds s ILE 61 Cb -0.10 -1.92 0.16 0.00 1.25 0.00 0.00 42.46 41.85 2kds s ILE 61 CO 0.45 -0.97 0.42 1.51 0.24 0.00 0.00 174.94 176.58 2kds s ASP 62 N 0.12 0.62 0.17 4.36 1.47 -1.26 -4.89 116.67 117.26 2kds s ASP 62 Ca 0.21 -1.15 0.10 0.00 1.18 0.00 0.00 52.55 52.90 2kds s ASP 62 Cb -0.17 0.89 -0.04 0.00 -0.34 0.00 0.00 42.92 43.26 2kds s ASP 62 CO -0.05 -0.27 -0.23 0.27 0.68 0.00 0.00 175.17 175.57 2kds s ILE 63 N 1.80 2.12 0.18 2.11 -4.36 -1.26 -4.89 121.20 116.90 2kds s ILE 63 Ca 0.15 -1.91 -0.11 0.00 -0.26 0.00 0.00 60.65 58.52 2kds s ILE 63 Cb -0.13 -1.96 0.09 0.00 1.25 0.00 0.00 42.46 41.70 2kds s ILE 63 CO -0.12 -0.13 1.74 1.56 0.24 0.00 0.00 174.94 178.23 2kds h GLN 64 N 3.41 0.93 -0.27 0.37 4.20 -1.97 -3.49 115.11 118.30 2kds h GLN 64 Ca -0.46 -0.16 0.00 0.00 0.06 0.00 0.00 58.65 58.09 2kds h GLN 64 Cb 1.20 -0.15 0.00 0.00 0.30 0.00 0.00 27.48 28.83 2kds h GLN 64 CO 0.46 0.78 0.00 1.63 -0.67 0.00 0.00 178.83 181.03 2kds n LYS 65 N -4.45 0.00 -0.29 1.46 5.02 -1.26 -4.85 118.16 113.78 2kds n LYS 65 Ca 0.04 0.04 0.00 0.00 -2.02 0.00 0.00 58.31 56.38 2kds n LYS 65 Cb 0.16 -0.09 0.00 0.00 -0.02 0.00 0.00 35.03 35.08 2kds n LYS 65 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2kds n GLY 66 N 0.02 0.82 3.59 0.72 0.00 -1.26 -4.96 105.19 104.13 2kds n GLY 66 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.64 2kds n GLY 66 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2kds n ALA 67 N -1.12 0.00 -0.91 4.61 0.00 -1.26 -4.96 120.51 116.87 2kds n ALA 67 Ca 0.00 0.05 -0.29 0.00 0.00 0.00 0.00 53.44 53.19 2kds n ALA 67 Cb 0.00 -2.07 0.18 0.00 0.00 0.00 0.00 19.45 17.56 2kds n ALA 67 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 2kds s SER 68 N -1.13 2.56 0.17 0.00 1.04 -1.26 -4.50 113.70 110.58 2kds s SER 68 Ca 0.72 1.60 -0.14 0.00 0.48 0.00 0.00 55.95 58.61 2kds s SER 68 Cb -0.45 -2.26 0.08 0.00 0.10 0.00 0.00 66.02 63.49 2kds s SER 68 CO 0.50 -3.23 1.82 0.44 0.98 0.00 0.00 173.24 173.75 2kds h ASP 69 N -1.96 0.54 -0.77 7.02 3.32 -1.98 0.95 116.42 123.55 2kds h ASP 69 Ca -0.52 -0.00 -0.05 0.00 0.02 0.00 0.00 57.03 56.47 2kds h ASP 69 Cb 1.30 -0.12 -0.03 0.00 0.22 0.00 0.00 39.33 40.69 2kds h ASP 69 CO 0.51 0.39 0.29 -0.33 -1.72 0.00 0.00 179.24 178.37 2kds h GLU 70 N 0.65 1.16 -0.40 3.56 5.08 -2.00 0.26 114.58 122.90 2kds h GLU 70 Ca 0.20 -0.22 -0.08 0.00 -1.00 0.00 0.00 59.36 58.25 2kds h GLU 70 Cb -0.03 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 29.02 2kds h GLU 70 CO -0.07 0.96 -0.09 0.93 -1.00 0.00 0.00 179.01 179.73 2kds h GLU 71 N 1.13 0.70 -0.50 2.33 5.08 -1.73 -2.59 114.58 118.99 2kds h GLU 71 Ca 0.25 -0.22 -0.06 0.00 -1.00 0.00 0.00 59.36 58.34 2kds h GLU 71 Cb 0.24 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.41 2kds h GLU 71 CO -0.02 0.78 0.07 0.28 -1.00 0.00 0.00 179.01 179.13 2kds h VAL 72 N 0.64 1.25 -0.81 3.13 2.07 0.23 -2.70 116.25 120.07 2kds h VAL 72 Ca 0.11 -0.95 0.01 0.00 0.82 0.00 0.00 66.70 66.69 2kds h VAL 72 Cb 0.54 0.90 -0.04 0.00 -1.52 0.00 0.00 31.29 31.16 2kds h VAL 72 CO 0.03 0.34 0.53 0.11 0.02 0.00 0.00 177.57 178.60 2kds h LYS 73 N 0.71 1.07 -0.84 1.57 1.57 -0.21 0.26 116.57 120.70 2kds h LYS 73 Ca 0.15 -0.07 0.02 0.00 -1.87 0.00 0.00 60.65 58.89 2kds h LYS 73 Cb 0.41 -0.24 -0.05 0.00 0.08 0.00 0.00 32.23 32.43 2kds h LYS 73 CO 0.01 0.71 0.54 0.87 -0.57 0.00 0.00 179.45 181.02 2kds h LYS 74 N 1.10 1.05 -0.41 3.15 1.57 -1.30 0.27 116.57 122.00 2kds h LYS 74 Ca 0.30 -0.06 -0.03 0.00 -1.87 0.00 0.00 60.65 58.98 2kds h LYS 74 Cb -0.12 -0.24 -0.02 0.00 0.08 0.00 0.00 32.23 31.93 2kds h LYS 74 CO -0.06 0.69 0.12 0.87 -0.57 0.00 0.00 179.45 180.50 2kds h LYS 75 N 1.08 0.60 -0.89 3.15 1.79 -0.86 -2.62 116.57 118.82 2kds h LYS 75 Ca 0.32 -0.10 0.07 0.00 -2.18 0.00 0.00 60.65 58.77 2kds h LYS 75 Cb -0.05 -0.10 -0.07 0.00 -1.58 0.00 0.00 32.23 30.43 2kds h LYS 75 CO -0.09 0.54 0.55 1.25 -1.08 0.00 0.00 179.45 180.62 2kds h LEU 76 N 0.59 0.85 -1.93 2.94 5.85 0.16 0.88 115.31 124.66 2kds h LEU 76 Ca 0.14 0.02 0.05 0.00 0.84 0.00 0.00 57.88 58.93 2kds h LEU 76 Cb 0.20 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 41.06 2kds h LEU 76 CO -0.01 0.53 0.16 -0.33 -0.34 0.00 0.00 178.44 178.45 2kds h GLU 77 N 0.98 0.09 -0.82 1.25 5.08 -1.22 0.12 114.58 120.06 2kds h GLU 77 Ca 0.40 -0.01 0.16 0.00 -1.00 0.00 0.00 59.36 58.92 2kds h GLU 77 Cb 0.24 -0.02 -0.06 0.00 0.50 0.00 0.00 28.75 29.41 2kds h GLU 77 CO -0.20 0.06 0.54 1.49 -1.00 0.00 0.00 179.01 179.91 2kds h GLU 78 N 0.09 0.44 0.00 2.33 4.81 -0.87 0.92 114.58 122.32 2kds h GLU 78 Ca 0.11 -0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.31 2kds h GLU 78 Cb 0.31 -0.10 0.00 0.00 0.63 0.00 0.00 28.75 29.59 2kds h GLU 78 CO -0.01 0.29 0.00 0.77 -0.73 0.00 0.00 179.01 179.33 2kds h SER 79 N 0.46 0.00 -3.67 1.04 0.02 -0.81 -3.46 113.55 107.12 2kds h SER 79 Ca 0.41 0.00 -0.14 0.00 -0.84 0.00 0.00 61.79 61.22 2kds h SER 79 Cb 0.92 0.00 0.08 0.00 0.14 0.00 0.00 62.40 63.54 2kds h SER 79 CO -0.15 0.00 -0.35 0.59 -1.14 0.00 0.00 176.83 175.79 2kds n ASN 80 N -2.82 -2.25 0.24 3.07 3.02 0.32 -4.85 115.26 111.99 2kds n ASN 80 Ca -0.00 -0.28 0.08 0.00 -0.03 0.00 0.00 54.58 54.34 2kds n ASN 80 Cb 0.18 -2.55 0.58 0.00 -0.61 0.00 0.00 39.78 37.38 2kds n ASN 80 CO 0.00 0.00 0.00 -0.07 -2.62 0.00 0.00 177.26 174.57 2kds h LEU 81 N -0.80 0.00 -1.44 3.41 4.07 -1.79 -1.94 115.31 116.83 2kds h LEU 81 Ca -0.26 0.00 0.37 0.00 0.08 0.00 0.00 57.88 58.07 2kds h LEU 81 Cb 1.15 0.00 -0.11 0.00 1.08 0.00 0.00 40.66 42.78 2kds h LEU 81 CO 0.22 0.15 0.80 0.74 -1.08 0.00 0.00 178.44 179.27 2kds h THR 82 N 0.00 0.28 0.00 0.22 2.02 -1.92 -3.33 112.91 110.18 2kds h THR 82 Ca -0.00 -0.06 0.00 0.00 0.77 0.00 0.00 66.41 67.11 2kds h THR 82 Cb 0.29 0.07 0.00 0.00 -1.74 0.00 0.00 68.15 66.78 2kds h THR 82 CO 0.02 0.03 0.00 1.21 0.37 0.00 0.00 175.52 177.15 2kds n GLU 83 N -4.62 1.65 -0.29 6.66 4.07 -1.22 -4.87 120.64 122.01 2kds n GLU 83 Ca 0.32 0.00 -0.05 0.00 -0.06 0.00 0.00 57.16 57.37 2kds n GLU 83 Cb 1.23 -0.14 0.07 0.00 -0.06 0.00 0.00 31.44 32.54 2kds n GLU 83 CO 0.00 0.00 0.00 -0.92 -0.06 0.00 0.00 177.13 176.15 2kds h TYR 84 N 0.00 1.13 0.00 4.31 3.20 -1.49 -3.44 116.97 120.68 2kds h TYR 84 Ca 0.00 -0.04 0.00 0.00 3.14 0.00 0.00 58.73 61.83 2kds h TYR 84 Cb 0.00 -0.35 0.00 0.00 1.54 0.00 0.00 36.73 37.92 2kds h TYR 84 CO 0.00 0.80 0.00 -1.33 -1.64 0.00 0.00 178.16 175.99 2kds n MET 85 N -4.38 0.00 -0.72 1.82 2.81 -1.25 -4.77 117.12 110.63 2kds n MET 85 Ca 0.08 0.00 -0.02 0.00 -1.81 0.00 0.00 57.70 55.95 2kds n MET 85 Cb 0.12 0.00 -0.01 0.00 -0.71 0.00 0.00 33.22 32.62 2kds n MET 85 CO 0.00 0.00 0.00 1.63 1.51 0.00 0.00 175.97 179.11 2kds n LYS 86 N 0.00 -1.44 -0.03 0.03 5.02 -1.26 -4.68 118.16 115.80 2kds n LYS 86 Ca 0.00 0.15 -0.04 0.00 -2.02 0.00 0.00 58.31 56.40 2kds n LYS 86 Cb 0.00 -3.71 0.19 0.00 -0.02 0.00 0.00 35.03 31.49 2kds n LYS 86 CO 0.00 0.00 0.00 0.93 -0.52 0.00 0.00 177.40 177.81 2kds h GLU 87 N 0.00 0.61 -1.92 1.97 5.08 -1.89 -3.49 114.58 114.94 2kds h GLU 87 Ca -0.04 -0.19 0.00 0.00 -1.00 0.00 0.00 59.36 58.12 2kds h GLU 87 Cb 0.19 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.39 2kds h GLU 87 CO 0.06 0.73 -0.36 1.63 -1.00 0.00 0.00 179.01 180.07 2kds n LYS 88 N -4.17 -2.05 -0.18 2.33 5.02 -1.26 -4.81 118.16 113.04 2kds n LYS 88 Ca 0.01 1.63 -0.07 0.00 -2.02 0.00 0.00 58.31 57.85 2kds n LYS 88 Cb 0.35 -1.59 0.02 0.00 -0.02 0.00 0.00 35.03 33.79 2kds n LYS 88 CO 0.00 0.00 0.00 0.82 -0.52 0.00 0.00 177.40 177.70 2kds h ILE 89 N 1.40 1.16 -3.91 -0.18 1.08 -1.94 -3.42 117.51 111.70 2kds h ILE 89 Ca 0.00 -0.38 -0.46 0.00 -0.39 0.00 0.00 64.86 63.62 2kds h ILE 89 Cb 0.00 0.48 -0.30 0.00 -3.07 0.00 0.00 36.82 33.93 2kds h ILE 89 CO 0.00 0.17 -0.80 -0.54 -0.69 0.00 0.00 178.15 176.29 2kds s LYS 90 N -5.95 1.15 -0.11 2.37 1.02 -1.26 -5.05 119.74 111.91 2kds s LYS 90 Ca -0.13 -0.40 0.03 0.00 0.02 0.00 0.00 55.97 55.49 2kds s LYS 90 Cb 0.12 -1.06 0.01 0.00 -0.52 0.00 0.00 37.83 36.38 2kds s LYS 90 CO 0.75 0.18 -0.22 0.42 -0.92 0.00 0.00 175.35 175.56 2kds s ILE 91 N 0.05 1.97 0.18 2.17 1.01 -1.26 -4.99 121.20 120.33 2kds s ILE 91 Ca -0.01 -0.95 -0.10 0.00 0.00 0.00 0.00 60.65 59.58 2kds s ILE 91 Cb -0.08 -1.73 0.06 0.00 0.01 0.00 0.00 42.46 40.72 2kds s ILE 91 CO 0.01 0.54 1.64 0.03 0.00 0.00 0.00 174.94 177.16 2kds h ARG 92 N 6.98 1.03 0.00 2.79 2.47 -1.99 -3.45 114.38 122.20 2kds h ARG 92 Ca -0.25 -0.31 0.00 0.00 -1.26 0.00 0.00 59.98 58.16 2kds h ARG 92 Cb 1.22 -0.10 0.00 0.00 -1.65 0.00 0.00 29.97 29.43 2kds h ARG 92 CO 0.50 1.00 0.00 -0.12 0.56 0.00 0.00 179.97 181.91 2kds n MET 93 N -4.23 0.00 -0.77 0.04 1.56 -1.26 -5.15 117.12 107.30 2kds n MET 93 Ca 0.03 0.00 -0.31 0.00 -0.27 0.00 0.00 57.70 57.15 2kds n MET 93 Cb 0.32 0.00 0.27 0.00 2.15 0.00 0.00 33.22 35.96 2kds n MET 93 CO 0.00 0.00 0.00 -2.14 -0.73 0.00 0.00 175.97 173.10 2kds s PRO 94 N 0.00 -2.19 0.05 2.12 0.02 -1.26 -4.89 135.00 128.85 2kds s PRO 94 Ca 0.00 -0.07 0.18 0.00 0.02 0.00 0.00 61.00 61.13 2kds s PRO 94 Cb 0.00 -1.48 0.75 0.00 0.02 0.00 0.00 34.50 33.79 2kds s PRO 94 CO 0.00 -4.35 1.56 0.25 -0.33 0.00 0.00 177.00 174.13 2kds n THR 95 N -5.21 0.86 -1.19 0.99 -2.24 -1.26 -4.94 114.28 101.29 2kds n THR 95 Ca 0.14 0.21 0.00 0.00 -2.27 0.00 0.00 64.05 62.13 2kds n THR 95 Cb 0.60 -0.97 0.00 0.00 -2.10 0.00 0.00 70.33 67.86 2kds n THR 95 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39