#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2dk3 s SER 2 N 0.00 -0.70 1.25 1.61 0.15 -1.26 -5.17 113.70 109.59 2dk3 s SER 2 Ca 0.00 1.32 -0.15 0.00 0.70 0.00 0.00 55.95 57.82 2dk3 s SER 2 Cb 0.00 1.33 0.32 0.00 -1.71 0.00 0.00 66.02 65.96 2dk3 s SER 2 CO 0.00 -0.23 0.99 -0.94 1.20 0.00 0.00 173.24 174.26 2dk3 s SER 3 N 0.45 0.23 0.00 5.45 1.04 -1.26 -4.88 113.70 114.74 2dk3 s SER 3 Ca -0.01 1.38 0.00 0.00 0.48 0.00 0.00 55.95 57.80 2dk3 s SER 3 Cb -0.05 -2.12 0.00 0.00 0.10 0.00 0.00 66.02 63.95 2dk3 s SER 3 CO -0.01 -4.64 0.00 0.61 0.98 0.00 0.00 173.24 170.18 2dk3 n GLY 4 N 1.16 -0.75 2.74 7.32 0.00 -1.26 -5.05 105.19 109.36 2dk3 n GLY 4 Ca 0.04 -2.13 -0.12 0.00 0.00 0.00 0.00 46.02 43.81 2dk3 n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2dk3 n SER 5 N 0.00 -2.96 -3.66 1.61 2.88 -1.26 -5.04 113.62 105.18 2dk3 n SER 5 Ca 0.00 -0.46 -0.14 0.00 -1.33 0.00 0.00 58.87 56.94 2dk3 n SER 5 Cb 0.00 -3.83 -0.08 0.00 -0.75 0.00 0.00 64.21 59.55 2dk3 n SER 5 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 2dk3 s SER 6 N -3.78 -0.61 -0.29 -3.46 0.15 -1.26 -5.17 113.70 99.29 2dk3 s SER 6 Ca 0.09 1.11 -0.24 0.00 0.70 0.00 0.00 55.95 57.62 2dk3 s SER 6 Cb -0.01 1.12 0.15 0.00 -1.71 0.00 0.00 66.02 65.57 2dk3 s SER 6 CO 0.52 -0.26 1.18 -0.83 1.20 0.00 0.00 173.24 175.06 2dk3 s GLY 7 N 0.10 0.07 0.05 9.45 0.00 -1.26 -5.00 107.32 110.73 2dk3 s GLY 7 Ca -0.02 3.07 0.19 0.00 0.00 0.00 0.00 44.72 47.97 2dk3 s GLY 7 CO 0.02 1.98 0.72 3.33 0.00 0.00 0.00 173.10 179.15 2dk3 n VAL 8 N 2.17 0.85 0.00 1.40 0.24 -1.26 -4.57 118.33 117.17 2dk3 n VAL 8 Ca -0.12 -0.64 0.00 0.00 -2.04 0.00 0.00 64.34 61.53 2dk3 n VAL 8 Cb 0.56 -0.47 0.00 0.00 -1.47 0.00 0.00 33.84 32.46 2dk3 n VAL 8 CO 0.00 0.00 0.00 -1.14 -2.14 0.00 0.00 176.83 173.55 2dk3 n ARG 9 N -2.70 0.00 -0.73 7.34 0.63 -1.26 -4.79 116.66 115.14 2dk3 n ARG 9 Ca -0.09 0.00 -0.07 0.00 -0.92 0.00 0.00 57.85 56.77 2dk3 n ARG 9 Cb 0.76 -0.67 -0.10 0.00 0.45 0.00 0.00 32.46 32.90 2dk3 n ARG 9 CO 0.00 0.00 0.00 -1.13 -2.51 0.00 0.00 177.63 173.99 2dk3 n SER 10 N -2.45 4.54 -0.08 6.15 3.41 -1.26 -4.01 113.62 119.91 2dk3 n SER 10 Ca 0.00 -2.30 -0.22 0.00 -0.26 0.00 0.00 58.87 56.08 2dk3 n SER 10 Cb 0.35 -1.15 -0.12 0.00 -0.26 0.00 0.00 64.21 63.03 2dk3 n SER 10 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2dk3 n GLN 11 N 2.28 0.65 -0.05 4.33 10.64 -1.26 -4.38 117.38 129.59 2dk3 n GLN 11 Ca 0.26 0.31 -0.06 0.00 -1.83 0.00 0.00 57.00 55.68 2dk3 n GLN 11 Cb 0.69 -1.62 0.14 0.00 -0.86 0.00 0.00 30.24 28.58 2dk3 n GLN 11 CO 0.00 0.00 0.00 -0.24 -1.83 0.00 0.00 177.06 174.99 2dk3 h VAL 12 N -0.42 1.27 -0.16 -0.39 3.04 -1.97 -2.62 116.25 114.99 2dk3 h VAL 12 Ca -0.51 -1.27 0.05 0.00 -1.01 0.00 0.00 66.70 63.96 2dk3 h VAL 12 Cb 1.75 1.23 -0.01 0.00 -2.01 0.00 0.00 31.29 32.25 2dk3 h VAL 12 CO -0.13 0.42 0.35 -0.07 -1.01 0.00 0.00 177.57 177.13 2dk3 h LEU 13 N 0.58 0.00 -0.94 3.16 3.38 -1.84 0.48 115.31 120.13 2dk3 h LEU 13 Ca 0.09 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.98 2dk3 h LEU 13 Cb 0.67 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.41 2dk3 h LEU 13 CO 0.05 0.00 -0.38 0.11 0.09 0.00 0.00 178.44 178.31 2dk3 h LYS 14 N 0.00 0.00 -0.01 1.13 1.57 -1.67 -2.89 116.57 114.70 2dk3 h LYS 14 Ca 0.08 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.86 2dk3 h LYS 14 Cb 0.79 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.10 2dk3 h LYS 14 CO -0.00 0.38 -0.72 0.66 -0.57 0.00 0.00 179.45 179.19 2dk3 n TYR 15 N -3.55 0.00 -2.14 -1.35 4.02 0.16 -4.78 117.16 109.51 2dk3 n TYR 15 Ca -0.00 0.00 -0.30 0.00 -0.01 0.00 0.00 57.90 57.59 2dk3 n TYR 15 Cb 0.51 -0.03 -0.05 0.00 -0.02 0.00 0.00 39.34 39.75 2dk3 n TYR 15 CO 0.00 0.00 0.00 -1.64 -1.01 0.00 0.00 176.86 174.21 2dk3 s MET 16 N -2.79 2.73 0.16 -0.72 -1.94 -0.80 -4.85 119.30 111.09 2dk3 s MET 16 Ca 0.13 -1.06 0.08 0.00 -1.71 0.00 0.00 55.69 53.13 2dk3 s MET 16 Cb 0.17 -5.24 -0.04 0.00 2.01 0.00 0.00 34.83 31.73 2dk3 s MET 16 CO 0.73 -3.57 -0.16 0.14 -0.01 0.00 0.00 175.02 172.15 2dk3 s VAL 17 N 9.75 1.66 -0.72 -6.03 -7.23 -1.26 -3.73 120.40 112.84 2dk3 s VAL 17 Ca 0.66 -1.95 -0.26 0.00 -1.81 0.00 0.00 61.98 58.62 2dk3 s VAL 17 Cb -0.02 -1.82 -0.03 0.00 0.56 0.00 0.00 36.38 35.07 2dk3 s VAL 17 CO 0.08 -0.43 1.89 -2.16 -0.31 0.00 0.00 175.10 174.18 2dk3 s PRO 18 N -3.03 2.60 0.00 4.82 0.04 -1.26 -2.41 135.00 135.76 2dk3 s PRO 18 Ca 0.16 0.28 0.00 0.00 0.04 0.00 0.00 61.00 61.48 2dk3 s PRO 18 Cb -0.04 -4.63 0.00 0.00 0.04 0.00 0.00 34.50 29.87 2dk3 s PRO 18 CO 0.06 -2.97 0.00 0.41 0.04 0.00 0.00 177.00 174.54 2dk3 n GLY 19 N 6.12 0.02 2.68 0.56 0.00 0.33 -4.83 105.19 110.07 2dk3 n GLY 19 Ca 0.28 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 46.13 2dk3 n GLY 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2dk3 n ALA 20 N 0.00 0.01 -2.65 4.61 0.00 -1.01 -4.89 120.51 116.58 2dk3 n ALA 20 Ca 0.00 -1.33 -0.33 0.00 0.00 0.00 0.00 53.44 51.77 2dk3 n ALA 20 Cb 0.00 0.19 -0.10 0.00 0.00 0.00 0.00 19.45 19.55 2dk3 n ALA 20 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 2dk3 s ARG 21 N -4.34 2.78 0.18 0.00 1.81 -1.26 -2.37 118.95 115.75 2dk3 s ARG 21 Ca 0.46 -0.57 -0.12 0.00 -1.72 0.00 0.00 55.73 53.78 2dk3 s ARG 21 Cb -0.02 -2.66 0.00 0.00 -0.45 0.00 0.00 34.95 31.82 2dk3 s ARG 21 CO 0.31 0.65 0.37 0.14 -0.68 0.00 0.00 175.30 176.09 2dk3 s VAL 22 N -0.98 0.05 0.35 3.52 -7.23 -1.24 -2.95 120.40 111.93 2dk3 s VAL 22 Ca 0.16 -1.16 0.03 0.00 -1.81 0.00 0.00 61.98 59.20 2dk3 s VAL 22 Cb -0.11 -1.74 -0.01 0.00 0.56 0.00 0.00 36.38 35.07 2dk3 s VAL 22 CO 0.06 -0.23 0.40 2.30 -0.31 0.00 0.00 175.10 177.32 2dk3 n ILE 23 N -0.26 0.00 -1.95 -0.62 -5.35 0.13 -1.72 119.36 109.59 2dk3 n ILE 23 Ca -0.08 -2.14 -0.43 0.00 -0.27 0.00 0.00 62.75 59.83 2dk3 n ILE 23 Cb 0.63 1.18 -0.03 0.00 -1.74 0.00 0.00 39.64 39.68 2dk3 n ILE 23 CO 0.00 0.00 0.00 -0.13 -1.76 0.00 0.00 176.55 174.66 2dk3 s ARG 24 N -3.09 3.34 0.00 6.28 0.52 -1.26 -2.07 118.95 122.67 2dk3 s ARG 24 Ca 0.35 1.53 0.00 0.00 -0.52 0.00 0.00 55.73 57.09 2dk3 s ARG 24 Cb 0.00 -4.21 0.00 0.00 0.52 0.00 0.00 34.95 31.26 2dk3 s ARG 24 CO 0.25 -1.85 0.00 0.41 0.02 0.00 0.00 175.30 174.13 2dk3 n GLY 25 N 5.43 -1.34 0.12 -3.53 0.00 0.22 -4.86 105.19 101.23 2dk3 n GLY 25 Ca 0.24 -1.13 -0.23 0.00 0.00 0.00 0.00 46.02 44.90 2dk3 n GLY 25 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2dk3 n LEU 26 N 0.00 2.13 -1.87 0.99 4.77 -1.25 -4.33 117.00 117.44 2dk3 n LEU 26 Ca 0.00 0.32 -0.07 0.00 -0.03 0.00 0.00 56.01 56.23 2dk3 n LEU 26 Cb 0.00 -0.97 -0.10 0.00 -2.33 0.00 0.00 43.42 40.02 2dk3 n LEU 26 CO 0.00 0.51 1.31 -0.67 -1.33 0.00 0.00 177.39 177.20 2dk3 n ASP 27 N -4.11 4.78 -4.39 -1.43 2.03 -1.21 -4.73 116.55 107.50 2dk3 n ASP 27 Ca -0.37 -2.35 -0.45 0.00 0.52 0.00 0.00 54.79 52.14 2dk3 n ASP 27 Cb 0.82 -1.20 -0.00 0.00 -0.72 0.00 0.00 41.12 40.02 2dk3 n ASP 27 CO 0.00 0.00 0.00 0.86 -1.92 0.00 0.00 177.20 176.14 2dk3 s TRP 28 N 0.84 3.92 -0.09 -0.67 -0.11 -1.26 -4.38 118.94 117.19 2dk3 s TRP 28 Ca 0.40 -2.40 -0.00 0.00 1.22 0.00 0.00 56.10 55.32 2dk3 s TRP 28 Cb 0.19 -4.03 0.07 0.00 -1.50 0.00 0.00 33.47 28.19 2dk3 s TRP 28 CO 0.00 -1.14 1.87 0.36 -4.62 0.00 0.00 176.95 173.42 2dk3 n LYS 29 N 4.02 1.22 -4.52 5.86 -0.00 -1.26 -4.84 118.16 118.63 2dk3 n LYS 29 Ca 0.28 -0.44 -0.25 0.00 -0.00 0.00 0.00 58.31 57.90 2dk3 n LYS 29 Cb 0.41 -1.17 -0.10 0.00 -0.00 0.00 0.00 35.03 34.17 2dk3 n LYS 29 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.40 175.82 2dk3 s TRP 30 N -0.51 2.35 0.00 5.58 0.52 -1.26 -5.10 118.94 120.52 2dk3 s TRP 30 Ca 0.09 -0.48 0.00 0.00 0.02 0.00 0.00 56.10 55.73 2dk3 s TRP 30 Cb 0.07 -1.29 0.00 0.00 -1.15 0.00 0.00 33.47 31.10 2dk3 s TRP 30 CO 0.00 0.59 0.00 0.54 0.02 0.00 0.00 176.95 178.10 2dk3 n ARG 31 N -0.74 0.00 -3.65 4.98 3.00 -1.26 -4.96 116.66 114.02 2dk3 n ARG 31 Ca -0.05 0.00 -0.29 0.00 -0.01 0.00 0.00 57.85 57.49 2dk3 n ARG 31 Cb 0.63 -0.43 -0.14 0.00 0.00 0.00 0.00 32.46 32.52 2dk3 n ARG 31 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.63 177.12 2dk3 s ASP 32 N -3.63 3.66 -0.20 0.55 1.11 -1.26 -4.96 116.67 111.94 2dk3 s ASP 32 Ca 0.00 -1.98 -0.02 0.00 0.18 0.00 0.00 52.55 50.73 2dk3 s ASP 32 Cb 0.00 -0.76 -0.21 0.00 1.07 0.00 0.00 42.92 43.02 2dk3 s ASP 32 CO 0.00 -0.36 0.02 0.00 1.18 0.00 0.00 175.17 176.02 2dk3 n GLN 33 N 4.38 0.70 -1.77 8.23 1.13 -1.26 -4.42 117.38 124.37 2dk3 n GLN 33 Ca 0.03 0.20 -0.39 0.00 -1.94 0.00 0.00 57.00 54.90 2dk3 n GLN 33 Cb 0.39 -1.60 0.05 0.00 0.11 0.00 0.00 30.24 29.19 2dk3 n GLN 33 CO 0.00 0.00 0.00 -0.40 -1.44 0.00 0.00 177.06 175.22 2dk3 n ASP 34 N -3.36 7.58 -1.57 1.08 5.68 -1.26 -4.91 116.55 119.79 2dk3 n ASP 34 Ca -0.40 -3.82 0.07 0.00 -0.50 0.00 0.00 54.79 50.14 2dk3 n ASP 34 Cb 1.01 -1.05 -0.04 0.00 -1.14 0.00 0.00 41.12 39.91 2dk3 n ASP 34 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 2dk3 n GLY 35 N -0.63 -3.86 3.67 6.12 0.00 -1.26 -4.48 105.19 104.76 2dk3 n GLY 35 Ca 0.56 -0.91 -0.35 0.00 0.00 0.00 0.00 46.02 45.32 2dk3 n GLY 35 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2dk3 s SER 36 N -6.20 5.19 0.69 1.61 0.15 -1.26 -2.82 113.70 111.05 2dk3 s SER 36 Ca 0.00 0.12 -0.14 0.00 0.70 0.00 0.00 55.95 56.63 2dk3 s SER 36 Cb 0.00 -1.48 0.01 0.00 -1.71 0.00 0.00 66.02 62.84 2dk3 s SER 36 CO 0.00 0.36 1.11 -2.16 1.20 0.00 0.00 173.24 173.75 2dk3 s PRO 37 N -0.79 2.67 1.27 5.44 0.04 -1.26 -5.14 135.00 137.22 2dk3 s PRO 37 Ca 0.12 1.35 -0.18 0.00 0.04 0.00 0.00 61.00 62.33 2dk3 s PRO 37 Cb -0.11 -1.94 0.29 0.00 0.04 0.00 0.00 34.50 32.78 2dk3 s PRO 37 CO 0.02 -1.35 0.74 1.04 0.04 0.00 0.00 177.00 177.50 2dk3 n GLN 38 N -2.67 -3.21 0.00 4.56 6.02 -1.13 -5.01 117.38 115.94 2dk3 n GLN 38 Ca 0.10 -0.93 0.00 0.00 -0.01 0.00 0.00 57.00 56.16 2dk3 n GLN 38 Cb 0.52 -1.94 0.00 0.00 1.02 0.00 0.00 30.24 29.84 2dk3 n GLN 38 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 2dk3 n GLY 39 N 1.62 1.84 3.38 1.08 0.00 -1.26 -5.06 105.19 106.78 2dk3 n GLY 39 Ca 0.06 0.12 -0.29 0.00 0.00 0.00 0.00 46.02 45.91 2dk3 n GLY 39 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2dk3 s GLU 40 N 4.36 1.48 0.00 1.61 2.02 -1.26 -4.70 118.70 122.22 2dk3 s GLU 40 Ca 0.00 -1.30 0.00 0.00 0.02 0.00 0.00 54.97 53.69 2dk3 s GLU 40 Cb 0.00 -1.91 0.00 0.00 0.10 0.00 0.00 34.13 32.32 2dk3 s GLU 40 CO 0.00 0.46 0.00 0.41 0.02 0.00 0.00 175.26 176.15 2dk3 n GLY 41 N 1.09 5.49 3.30 -1.39 0.00 -0.70 -4.22 105.19 108.76 2dk3 n GLY 41 Ca -0.18 -2.00 0.02 0.00 0.00 0.00 0.00 46.02 43.86 2dk3 n GLY 41 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2dk3 s THR 42 N 1.53 -0.98 0.31 2.61 2.01 -1.24 -3.62 115.64 116.26 2dk3 s THR 42 Ca 0.00 0.00 -0.29 0.00 0.31 0.00 0.00 61.69 61.71 2dk3 s THR 42 Cb 0.00 -0.99 -0.13 0.00 0.01 0.00 0.00 72.50 71.39 2dk3 s THR 42 CO 0.00 -0.00 1.24 0.52 -0.69 0.00 0.00 174.62 175.69 2dk3 n VAL 43 N 5.43 1.80 -0.08 3.82 0.31 -1.00 -0.87 118.33 127.74 2dk3 n VAL 43 Ca -0.05 -0.45 0.00 0.00 -0.01 0.00 0.00 64.34 63.84 2dk3 n VAL 43 Cb 0.50 -1.41 0.00 0.00 -0.91 0.00 0.00 33.84 32.02 2dk3 n VAL 43 CO 0.00 0.00 0.00 1.07 -1.32 0.00 0.00 176.83 176.58 2dk3 n THR 44 N 0.61 0.00 -4.32 2.52 5.66 0.01 0.12 114.28 118.88 2dk3 n THR 44 Ca 0.07 -0.32 -0.19 0.00 -3.05 0.00 0.00 64.05 60.57 2dk3 n THR 44 Cb 0.34 1.08 -0.13 0.00 -1.55 0.00 0.00 70.33 70.07 2dk3 n THR 44 CO 0.00 0.00 0.00 -0.83 -3.05 0.00 0.00 175.07 171.19 2dk3 s GLY 45 N -0.49 0.66 0.05 1.09 0.00 -0.86 -4.60 107.32 103.17 2dk3 s GLY 45 Ca 0.00 -0.70 -0.30 0.00 0.00 0.00 0.00 44.72 43.71 2dk3 s GLY 45 CO 0.00 -0.67 1.17 -0.54 0.00 0.00 0.00 173.10 173.06 2dk3 s GLU 46 N -0.95 4.44 -0.63 2.90 2.02 -1.26 -3.60 118.70 121.61 2dk3 s GLU 46 Ca 0.00 1.72 -0.29 0.00 0.02 0.00 0.00 54.97 56.42 2dk3 s GLU 46 Cb -0.07 -3.37 -0.13 0.00 0.10 0.00 0.00 34.13 30.66 2dk3 s GLU 46 CO 0.01 -0.24 2.47 -0.11 0.02 0.00 0.00 175.26 177.41 2dk3 n LEU 47 N 3.98 1.61 -4.47 1.80 7.94 -1.24 -4.64 117.00 121.98 2dk3 n LEU 47 Ca 0.09 -0.10 -0.35 0.00 -1.11 0.00 0.00 56.01 54.54 2dk3 n LEU 47 Cb 0.47 -1.30 -0.12 0.00 0.53 0.00 0.00 43.42 42.99 2dk3 n LEU 47 CO 0.55 -1.13 -0.33 -1.38 -1.11 0.00 0.00 177.39 173.99 2dk3 s HIS 48 N 10.23 3.05 -1.23 1.96 -3.43 0.58 -4.49 115.29 121.96 2dk3 s HIS 48 Ca 1.13 -0.38 0.00 0.00 -0.80 0.00 0.00 55.06 55.01 2dk3 s HIS 48 Cb -0.67 -2.06 0.00 0.00 -1.43 0.00 0.00 32.58 28.42 2dk3 s HIS 48 CO 0.38 -0.17 0.00 0.09 -2.00 0.00 0.00 174.74 173.04 2dk3 n ASN 49 N 4.06 -4.25 -0.09 7.38 4.13 -1.26 -0.69 115.26 124.54 2dk3 n ASN 49 Ca -0.17 0.17 0.00 0.00 1.68 0.00 0.00 54.58 56.26 2dk3 n ASN 49 Cb 0.52 -3.62 0.00 0.00 -1.54 0.00 0.00 39.78 35.14 2dk3 n ASN 49 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 2dk3 n GLY 50 N -0.79 0.67 2.82 7.41 0.00 -1.26 -4.31 105.19 109.72 2dk3 n GLY 50 Ca -0.16 -0.73 -0.17 0.00 0.00 0.00 0.00 46.02 44.95 2dk3 n GLY 50 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 2dk3 s TRP 51 N -2.18 -0.26 -0.00 1.61 0.52 0.13 -2.42 118.94 116.35 2dk3 s TRP 51 Ca 0.00 0.46 0.08 0.00 0.02 0.00 0.00 56.10 56.66 2dk3 s TRP 51 Cb 0.00 -0.28 -0.02 0.00 -1.15 0.00 0.00 33.47 32.02 2dk3 s TRP 51 CO 0.00 -0.45 -0.25 -1.50 0.02 0.00 0.00 176.95 174.77 2dk3 s ILE 52 N 2.33 2.00 0.21 2.03 -1.16 -1.19 -0.31 121.20 125.10 2dk3 s ILE 52 Ca 0.04 -1.15 -0.05 0.00 -0.51 0.00 0.00 60.65 58.98 2dk3 s ILE 52 Cb -0.14 -1.67 -0.05 0.00 0.61 0.00 0.00 42.46 41.20 2dk3 s ILE 52 CO -0.09 0.49 0.45 -1.81 -2.81 0.00 0.00 174.94 171.17 2dk3 s ASP 53 N -0.77 6.48 -0.09 4.50 1.11 -1.24 -1.52 116.67 125.13 2dk3 s ASP 53 Ca 0.10 0.64 -0.05 0.00 0.18 0.00 0.00 52.55 53.42 2dk3 s ASP 53 Cb -0.10 -2.11 0.04 0.00 1.07 0.00 0.00 42.92 41.83 2dk3 s ASP 53 CO -0.00 -0.05 0.22 0.54 1.18 0.00 0.00 175.17 177.06 2dk3 s VAL 54 N -1.83 -0.04 -0.63 -1.27 0.11 -0.81 -0.81 120.40 115.11 2dk3 s VAL 54 Ca 0.42 0.15 -0.15 0.00 -2.93 0.00 0.00 61.98 59.47 2dk3 s VAL 54 Cb -0.11 -0.34 0.16 0.00 -1.53 0.00 0.00 36.38 34.55 2dk3 s VAL 54 CO 0.26 0.06 0.58 -0.89 -3.33 0.00 0.00 175.10 171.78 2dk3 s THR 55 N 1.21 5.29 0.41 5.04 2.01 -0.05 -2.91 115.64 126.64 2dk3 s THR 55 Ca -0.09 -1.84 -0.26 0.00 0.31 0.00 0.00 61.69 59.81 2dk3 s THR 55 Cb -0.10 -4.35 -0.09 0.00 0.01 0.00 0.00 72.50 67.97 2dk3 s THR 55 CO -0.08 -0.92 1.30 0.26 -0.69 0.00 0.00 174.62 174.49 2dk3 s TRP 56 N 1.11 2.81 0.26 4.92 0.52 -0.89 -3.62 118.94 124.06 2dk3 s TRP 56 Ca 0.08 1.41 -0.06 0.00 0.02 0.00 0.00 56.10 57.55 2dk3 s TRP 56 Cb -0.23 -3.66 0.48 0.00 -1.15 0.00 0.00 33.47 28.90 2dk3 s TRP 56 CO -0.01 -2.08 1.61 0.22 0.02 0.00 0.00 176.95 176.71 2dk3 h ASP 57 N 2.65 -0.51 -0.72 2.95 3.58 -1.91 -0.57 116.42 121.89 2dk3 h ASP 57 Ca -0.50 0.23 0.12 0.00 0.42 0.00 0.00 57.03 57.30 2dk3 h ASP 57 Cb 1.25 0.43 -0.12 0.00 1.72 0.00 0.00 39.33 42.60 2dk3 h ASP 57 CO 0.62 -0.25 -0.25 0.00 -2.88 0.00 0.00 179.24 176.48 2dk3 n ALA 58 N -3.12 -0.02 0.00 -0.78 0.00 -1.26 -4.75 120.51 110.58 2dk3 n ALA 58 Ca 0.15 0.74 0.00 0.00 0.00 0.00 0.00 53.44 54.33 2dk3 n ALA 58 Cb 0.52 -0.36 0.00 0.00 0.00 0.00 0.00 19.45 19.61 2dk3 n ALA 58 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2dk3 n GLY 59 N -1.37 0.10 3.65 0.00 0.00 -0.22 -5.00 105.19 102.34 2dk3 n GLY 59 Ca 0.08 -0.38 -0.02 0.00 0.00 0.00 0.00 46.02 45.70 2dk3 n GLY 59 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2dk3 s GLY 60 N 0.00 0.29 -0.07 -0.02 0.00 -1.23 -5.02 107.32 101.27 2dk3 s GLY 60 Ca 0.00 3.42 0.03 0.00 0.00 0.00 0.00 44.72 48.17 2dk3 s GLY 60 CO 0.00 2.30 -0.17 -1.35 0.00 0.00 0.00 173.10 173.88 2dk3 s SER 61 N 0.61 3.79 0.08 1.64 1.04 -1.26 -2.09 113.70 117.50 2dk3 s SER 61 Ca -0.01 -0.31 -0.20 0.00 0.48 0.00 0.00 55.95 55.91 2dk3 s SER 61 Cb -0.04 -1.05 0.05 0.00 0.10 0.00 0.00 66.02 65.08 2dk3 s SER 61 CO -0.12 0.27 0.49 0.21 0.98 0.00 0.00 173.24 175.07 2dk3 s ASN 62 N -0.30 -0.39 0.07 7.02 3.84 -1.14 -4.95 114.94 119.09 2dk3 s ASN 62 Ca 0.02 0.02 -0.17 0.00 0.21 0.00 0.00 52.86 52.94 2dk3 s ASN 62 Cb -0.13 0.49 -0.06 0.00 -0.55 0.00 0.00 41.25 41.00 2dk3 s ASN 62 CO 0.03 -0.77 0.52 -0.94 -2.79 0.00 0.00 177.10 173.14 2dk3 s SER 63 N -2.25 6.93 0.07 -4.21 1.04 -1.26 -1.93 113.70 112.09 2dk3 s SER 63 Ca -0.03 1.13 0.07 0.00 0.48 0.00 0.00 55.95 57.61 2dk3 s SER 63 Cb -0.00 -2.31 -0.03 0.00 0.10 0.00 0.00 66.02 63.78 2dk3 s SER 63 CO -0.05 0.25 -0.20 -0.31 0.98 0.00 0.00 173.24 173.91 2dk3 s TYR 64 N -1.19 1.70 -0.14 5.02 1.51 -0.58 -4.96 117.35 118.71 2dk3 s TYR 64 Ca 0.30 -0.39 -0.29 0.00 -1.01 0.00 0.00 57.07 55.67 2dk3 s TYR 64 Cb -0.18 -0.98 -0.04 0.00 -0.11 0.00 0.00 41.96 40.65 2dk3 s TYR 64 CO 0.18 0.13 1.69 1.03 -1.11 0.00 0.00 175.55 177.46 2dk3 s ARG 65 N -1.47 3.91 -0.15 -0.62 0.52 -1.26 -3.19 118.95 116.69 2dk3 s ARG 65 Ca 0.06 1.93 0.14 0.00 -0.52 0.00 0.00 55.73 57.35 2dk3 s ARG 65 Cb -0.09 -4.05 0.40 0.00 0.52 0.00 0.00 34.95 31.74 2dk3 s ARG 65 CO 0.03 -1.16 1.20 -1.33 0.02 0.00 0.00 175.30 174.05 2dk3 n MET 66 N 7.52 1.20 0.00 3.54 2.81 -1.02 -0.26 117.12 130.91 2dk3 n MET 66 Ca 0.19 -2.92 0.00 0.00 -1.81 0.00 0.00 57.70 53.16 2dk3 n MET 66 Cb 0.44 -1.25 0.00 0.00 -0.71 0.00 0.00 33.22 31.70 2dk3 n MET 66 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 2dk3 n GLY 67 N -0.78 1.07 0.38 3.03 0.00 -1.17 -4.78 105.19 102.93 2dk3 n GLY 67 Ca 0.16 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.16 2dk3 n GLY 67 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2dk3 n ALA 68 N 0.00 -0.16 -0.81 4.61 0.00 -1.04 -0.34 120.51 122.77 2dk3 n ALA 68 Ca 0.00 0.95 0.08 0.00 0.00 0.00 0.00 53.44 54.47 2dk3 n ALA 68 Cb 0.00 -0.41 0.24 0.00 0.00 0.00 0.00 19.45 19.28 2dk3 n ALA 68 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 2dk3 n GLU 69 N -5.41 2.95 -2.26 0.00 1.02 -1.26 -4.94 120.64 110.75 2dk3 n GLU 69 Ca 0.09 -2.67 -0.03 0.00 -0.02 0.00 0.00 57.16 54.53 2dk3 n GLU 69 Cb 0.38 -1.73 0.00 0.00 -0.02 0.00 0.00 31.44 30.07 2dk3 n GLU 69 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2dk3 n GLY 70 N -0.26 0.41 2.75 0.62 0.00 0.54 -5.05 105.19 104.21 2dk3 n GLY 70 Ca 0.19 -0.69 -0.24 0.00 0.00 0.00 0.00 46.02 45.28 2dk3 n GLY 70 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2dk3 s LYS 71 N -4.49 0.57 -0.66 1.61 -0.14 -1.26 -4.91 119.74 110.46 2dk3 s LYS 71 Ca 0.03 -0.01 -0.19 0.00 -1.36 0.00 0.00 55.97 54.44 2dk3 s LYS 71 Cb -0.01 -1.25 0.11 0.00 -1.68 0.00 0.00 37.83 35.00 2dk3 s LYS 71 CO 0.03 -0.40 0.78 -0.06 -0.76 0.00 0.00 175.35 174.95 2dk3 s PHE 72 N 1.96 3.05 0.09 3.18 0.40 -1.25 -2.97 117.98 122.45 2dk3 s PHE 72 Ca 0.04 -1.07 -0.05 0.00 -0.60 0.00 0.00 56.93 55.24 2dk3 s PHE 72 Cb -0.13 -4.05 -0.23 0.00 0.51 0.00 0.00 43.02 39.11 2dk3 s PHE 72 CO -0.06 -1.32 1.18 -0.44 0.70 0.00 0.00 175.22 175.28 2dk3 h ASP 73 N 9.05 0.48 -1.95 1.36 5.19 -0.83 -3.20 116.42 126.52 2dk3 h ASP 73 Ca -0.21 -0.47 -0.45 0.00 -0.62 0.00 0.00 57.03 55.28 2dk3 h ASP 73 Cb 1.07 -0.15 -0.01 0.00 0.18 0.00 0.00 39.33 40.43 2dk3 h ASP 73 CO 1.08 1.34 -0.39 -0.76 -3.12 0.00 0.00 179.24 177.39 2dk3 s LEU 74 N -7.34 4.05 0.19 1.55 1.43 -1.26 0.71 118.68 118.01 2dk3 s LEU 74 Ca -0.05 -0.13 -0.23 0.00 -1.03 0.00 0.00 54.13 52.69 2dk3 s LEU 74 Cb 0.07 -2.73 0.05 0.00 0.03 0.00 0.00 46.19 43.61 2dk3 s LEU 74 CO 0.88 -0.29 0.75 -1.59 0.23 0.00 0.00 176.35 176.34 2dk3 s LYS 75 N -4.08 1.41 0.42 1.70 -2.85 -0.88 -4.56 119.74 110.89 2dk3 s LYS 75 Ca 0.41 -0.69 -0.26 0.00 -1.00 0.00 0.00 55.97 54.42 2dk3 s LYS 75 Cb -0.09 0.54 -0.09 0.00 -2.06 0.00 0.00 37.83 36.12 2dk3 s LYS 75 CO 0.30 -0.64 1.43 1.28 0.10 0.00 0.00 175.35 177.82 2dk3 n LEU 76 N -0.41 4.86 -4.79 2.77 4.77 -1.26 0.17 117.00 123.10 2dk3 n LEU 76 Ca -0.09 1.15 -0.33 0.00 -0.03 0.00 0.00 56.01 56.71 2dk3 n LEU 76 Cb 0.61 -1.59 0.01 0.00 -2.33 0.00 0.00 43.42 40.12 2dk3 n LEU 76 CO 0.13 -0.13 0.73 0.00 -1.33 0.00 0.00 177.39 176.79 2dk3 s ALA 77 N -1.17 2.69 -1.02 -1.18 0.00 -1.15 -4.39 121.76 115.53 2dk3 s ALA 77 Ca 0.59 0.54 -0.24 0.00 0.00 0.00 0.00 51.96 52.85 2dk3 s ALA 77 Cb -0.47 -3.28 -0.06 0.00 0.00 0.00 0.00 23.12 19.31 2dk3 s ALA 77 CO 0.59 -0.83 1.94 -1.25 0.00 0.00 0.00 175.76 176.21 2dk3 s PRO 78 N -3.81 2.53 0.00 0.00 0.04 -1.26 -2.23 135.00 130.27 2dk3 s PRO 78 Ca 0.67 -0.65 0.00 0.00 0.04 0.00 0.00 61.00 61.06 2dk3 s PRO 78 Cb -0.18 -5.14 0.00 0.00 0.04 0.00 0.00 34.50 29.22 2dk3 s PRO 78 CO 0.33 -3.63 0.00 0.41 0.04 0.00 0.00 177.00 174.15 2dk3 n GLY 79 N 6.43 0.83 0.06 0.56 0.00 -1.26 -5.06 105.19 106.75 2dk3 n GLY 79 Ca 0.42 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 46.41 2dk3 n GLY 79 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 2dk3 h TYR 80 N 0.00 0.00 -4.92 1.61 3.20 -1.83 -3.49 116.97 111.54 2dk3 h TYR 80 Ca 0.00 0.00 -0.23 0.00 3.14 0.00 0.00 58.73 61.64 2dk3 h TYR 80 Cb 0.00 0.00 0.15 0.00 1.54 0.00 0.00 36.73 38.42 2dk3 h TYR 80 CO 0.00 0.13 -0.64 0.43 -1.64 0.00 0.00 178.16 176.44 2dk3 n SER 81 N -4.71 -3.76 -1.10 -2.11 7.64 -1.26 -4.79 113.62 103.54 2dk3 n SER 81 Ca -0.04 -0.53 0.12 0.00 1.01 0.00 0.00 58.87 59.43 2dk3 n SER 81 Cb 0.14 -4.21 -0.04 0.00 -1.01 0.00 0.00 64.21 59.09 2dk3 n SER 81 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2dk3 n GLY 82 N -1.19 -1.64 0.00 0.23 0.00 -1.26 -3.84 105.19 97.49 2dk3 n GLY 82 Ca -0.15 -0.68 0.07 0.00 0.00 0.00 0.00 46.02 45.25 2dk3 n GLY 82 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2dk3 n PRO 83 N -3.43 0.49 -3.33 1.61 -0.04 -1.26 -4.83 135.00 124.20 2dk3 n PRO 83 Ca -0.02 0.00 -0.18 0.00 -0.04 0.00 0.00 63.50 63.26 2dk3 n PRO 83 Cb 0.62 -1.43 0.07 0.00 -0.04 0.00 0.00 33.50 32.72 2dk3 n PRO 83 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2dk3 n SER 84 N -0.93 -4.71 -3.27 3.54 2.88 -1.25 -5.01 113.62 104.87 2dk3 n SER 84 Ca 0.10 -0.45 -0.04 0.00 -1.33 0.00 0.00 58.87 57.15 2dk3 n SER 84 Cb 0.05 -4.18 -0.05 0.00 -0.75 0.00 0.00 64.21 59.27 2dk3 n SER 84 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 2dk3 s SER 85 N -3.46 -0.35 0.00 -3.46 1.04 -1.26 -5.27 113.70 100.94 2dk3 s SER 85 Ca 0.36 0.38 0.00 0.00 0.48 0.00 0.00 55.95 57.17 2dk3 s SER 85 Cb -0.16 1.49 0.00 0.00 0.10 0.00 0.00 66.02 67.45 2dk3 s SER 85 CO 0.59 -0.29 0.00 0.61 0.98 0.00 0.00 173.24 175.13