#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kcr s LYS 2 N 0.00 2.52 -0.14 0.00 2.20 -0.86 -4.86 119.74 118.59 3kcr s LYS 2 Ca 0.00 -0.83 0.01 0.00 -0.36 0.00 0.00 55.97 54.79 3kcr s LYS 2 Cb 0.00 -2.07 -0.00 0.00 -1.51 0.00 0.00 37.83 34.25 3kcr s LYS 2 CO 0.00 0.30 -0.17 0.99 -0.36 0.00 0.00 175.35 176.11 3kcr s THR 3 N 0.02 2.55 0.09 3.43 2.01 -1.26 -0.44 115.64 122.04 3kcr s THR 3 Ca -0.08 -0.82 -0.03 0.00 0.31 0.00 0.00 61.69 61.08 3kcr s THR 3 Cb -0.15 -2.06 -0.03 0.00 0.01 0.00 0.00 72.50 70.27 3kcr s THR 3 CO 0.05 0.53 0.05 0.27 -0.69 0.00 0.00 174.62 174.82 3kcr s ILE 4 N 0.70 0.16 -0.23 1.82 -4.36 -1.25 -4.95 121.20 113.10 3kcr s ILE 4 Ca -0.08 -1.73 -0.08 0.00 -0.26 0.00 0.00 60.65 58.50 3kcr s ILE 4 Cb -0.16 -1.68 -0.04 0.00 1.25 0.00 0.00 42.46 41.83 3kcr s ILE 4 CO 0.01 -0.74 0.10 -0.54 0.24 0.00 0.00 174.94 174.01 3kcr s LYS 5 N -3.96 3.86 0.22 0.37 -0.14 -0.06 -3.89 119.74 116.15 3kcr s LYS 5 Ca 0.13 -0.38 0.10 0.00 -1.36 0.00 0.00 55.97 54.46 3kcr s LYS 5 Cb 0.07 -3.36 -0.04 0.00 -1.68 0.00 0.00 37.83 32.82 3kcr s LYS 5 CO -0.06 -0.00 -0.13 0.96 -0.76 0.00 0.00 175.35 175.36 3kcr s ILE 6 N 1.15 2.90 0.08 2.17 -4.36 -0.62 -0.23 121.20 122.29 3kcr s ILE 6 Ca 0.05 -1.95 0.01 0.00 -0.26 0.00 0.00 60.65 58.50 3kcr s ILE 6 Cb -0.14 -2.47 -0.04 0.00 1.25 0.00 0.00 42.46 41.06 3kcr s ILE 6 CO 0.04 -0.22 -0.06 0.42 0.24 0.00 0.00 174.94 175.36 3kcr s THR 7 N -1.98 0.57 -0.05 8.37 -4.23 -1.04 -2.83 115.64 114.45 3kcr s THR 7 Ca 0.26 -1.79 -0.24 0.00 -1.18 0.00 0.00 61.69 58.74 3kcr s THR 7 Cb -0.07 -1.50 -0.19 0.00 1.34 0.00 0.00 72.50 72.08 3kcr s THR 7 CO 0.15 -0.84 1.03 -0.61 -0.54 0.00 0.00 174.62 173.81 3kcr h GLN 8 N 3.21 -0.10 0.00 3.99 4.15 -1.80 -1.75 115.11 122.80 3kcr h GLN 8 Ca -0.35 0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.08 3kcr h GLN 8 Cb 1.17 0.02 0.00 0.00 0.21 0.00 0.00 27.48 28.88 3kcr h GLN 8 CO 0.62 0.42 0.00 2.41 -1.93 0.00 0.00 178.83 180.35 3kcr n THR 9 N -4.86 0.00 -2.01 2.39 -1.04 -1.07 -3.95 114.28 103.74 3kcr n THR 9 Ca -0.08 0.00 -0.36 0.00 -2.04 0.00 0.00 64.05 61.56 3kcr n THR 9 Cb 0.29 0.00 0.03 0.00 -1.82 0.00 0.00 70.33 68.83 3kcr n THR 9 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3kcr s ARG 10 N 0.00 3.09 0.54 -2.82 1.70 -1.26 -4.84 118.95 115.37 3kcr s ARG 10 Ca 0.00 1.89 -0.19 0.00 -0.47 0.00 0.00 55.73 56.96 3kcr s ARG 10 Cb 0.00 -2.04 -0.06 0.00 -0.57 0.00 0.00 34.95 32.28 3kcr s ARG 10 CO 0.00 -1.12 1.10 -1.12 -1.08 0.00 0.00 175.30 173.08 3kcr s SER 11 N -1.46 5.80 -0.18 -2.89 0.01 -1.26 -4.96 113.70 108.77 3kcr s SER 11 Ca 0.75 2.09 0.19 0.00 1.31 0.00 0.00 55.95 60.29 3kcr s SER 11 Cb -0.32 -2.57 0.41 0.00 0.21 0.00 0.00 66.02 63.75 3kcr s SER 11 CO 0.36 -1.16 1.20 0.00 0.41 0.00 0.00 173.24 174.05 3kcr n ALA 12 N -1.36 2.74 -0.26 1.44 0.00 -1.26 -4.85 120.51 116.95 3kcr n ALA 12 Ca 0.11 -2.04 -0.03 0.00 0.00 0.00 0.00 53.44 51.48 3kcr n ALA 12 Cb 0.51 -0.76 0.14 0.00 0.00 0.00 0.00 19.45 19.34 3kcr n ALA 12 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 3kcr h ILE 13 N 5.56 1.24 0.00 0.00 2.04 -2.00 -3.28 117.51 121.08 3kcr h ILE 13 Ca -0.28 -0.65 0.00 0.00 1.00 0.00 0.00 64.86 64.93 3kcr h ILE 13 Cb 1.45 0.23 0.00 0.00 -0.74 0.00 0.00 36.82 37.76 3kcr h ILE 13 CO 0.03 0.28 -0.35 0.61 0.00 0.00 0.00 178.15 178.72 3kcr n GLY 14 N -1.09 0.42 3.12 5.37 0.00 -1.26 -5.06 105.19 106.69 3kcr n GLY 14 Ca 0.08 -0.15 -0.34 0.00 0.00 0.00 0.00 46.02 45.61 3kcr n GLY 14 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kcr n ARG 15 N -1.18 -0.87 -2.07 1.61 1.74 -1.24 -4.89 116.66 109.76 3kcr n ARG 15 Ca 0.01 -0.25 -0.40 0.00 -0.77 0.00 0.00 57.85 56.44 3kcr n ARG 15 Cb 0.09 -1.35 -0.01 0.00 -1.02 0.00 0.00 32.46 30.17 3kcr n ARG 15 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 3kcr s LEU 16 N 3.32 4.32 0.00 0.55 2.01 -1.26 -4.84 118.68 122.78 3kcr s LEU 16 Ca 0.45 2.69 0.30 0.00 0.01 0.00 0.00 54.13 57.58 3kcr s LEU 16 Cb -0.00 -3.77 1.69 0.00 0.01 0.00 0.00 46.19 44.11 3kcr s LEU 16 CO 0.63 -0.70 2.10 -0.81 1.01 0.00 0.00 176.35 178.58 3kcr n PRO 17 N 0.46 0.74 0.00 1.29 -0.04 -1.26 -1.70 135.00 134.49 3kcr n PRO 17 Ca 0.02 0.00 0.13 0.00 -0.04 0.00 0.00 63.50 63.62 3kcr n PRO 17 Cb 0.42 -1.50 0.42 0.00 -0.04 0.00 0.00 33.50 32.81 3kcr n PRO 17 CO 0.00 0.00 0.00 0.36 -0.04 0.00 0.00 175.50 175.82 3kcr n LYS 18 N -1.11 1.17 -0.00 0.54 2.85 -1.26 -1.91 118.16 118.44 3kcr n LYS 18 Ca 0.19 -0.70 0.08 0.00 -1.05 0.00 0.00 58.31 56.84 3kcr n LYS 18 Cb 0.15 -1.49 -0.10 0.00 -0.65 0.00 0.00 35.03 32.95 3kcr n LYS 18 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 177.40 178.07 3kcr n HIS 19 N -0.30 0.00 -1.29 5.58 8.25 -0.69 -4.36 115.22 122.42 3kcr n HIS 19 Ca 0.15 0.00 -0.07 0.00 -0.26 0.00 0.00 57.72 57.54 3kcr n HIS 19 Cb 0.36 -0.01 0.22 0.00 1.12 0.00 0.00 29.99 31.67 3kcr n HIS 19 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3kcr n LYS 20 N -1.45 2.32 0.00 -0.41 5.02 -0.80 -4.24 118.16 118.61 3kcr n LYS 20 Ca 0.03 -3.09 0.00 0.00 -2.02 0.00 0.00 58.31 53.23 3kcr n LYS 20 Cb 0.28 -1.95 0.00 0.00 -0.02 0.00 0.00 35.03 33.34 3kcr n LYS 20 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3kcr n ALA 21 N -0.92 0.00 0.34 7.82 0.00 -1.19 -4.79 120.51 121.77 3kcr n ALA 21 Ca 0.38 0.00 0.13 0.00 0.00 0.00 0.00 53.44 53.95 3kcr n ALA 21 Cb 1.20 0.00 0.27 0.00 0.00 0.00 0.00 19.45 20.92 3kcr n ALA 21 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 3kcr h THR 22 N 0.71 0.00 -0.91 0.00 2.02 -1.76 -3.34 112.91 109.62 3kcr h THR 22 Ca 0.00 -0.82 0.10 0.00 0.77 0.00 0.00 66.41 66.46 3kcr h THR 22 Cb 0.35 1.81 -0.07 0.00 -1.74 0.00 0.00 68.15 68.51 3kcr h THR 22 CO 0.00 0.00 0.59 -0.07 0.37 0.00 0.00 175.52 176.41 3kcr h LEU 23 N 0.00 0.82 -0.15 2.58 3.38 -1.86 -1.04 115.31 119.04 3kcr h LEU 23 Ca 0.00 0.03 0.01 0.00 0.09 0.00 0.00 57.88 58.01 3kcr h LEU 23 Cb 0.89 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.48 3kcr h LEU 23 CO 0.00 0.47 0.05 -0.07 0.09 0.00 0.00 178.44 178.99 3kcr h LEU 24 N 0.90 0.06 -1.71 1.67 3.38 -1.96 0.16 115.31 117.81 3kcr h LEU 24 Ca 0.43 0.01 0.18 0.00 0.09 0.00 0.00 57.88 58.60 3kcr h LEU 24 Cb 0.43 0.01 -0.05 0.00 0.09 0.00 0.00 40.66 41.14 3kcr h LEU 24 CO -0.19 0.06 0.53 1.23 0.09 0.00 0.00 178.44 180.16 3kcr h GLY 25 N 0.13 0.50 0.40 0.83 0.00 -1.47 -3.34 103.07 100.12 3kcr h GLY 25 Ca 0.06 -0.12 -0.04 0.00 0.00 0.00 0.00 47.33 47.23 3kcr h GLY 25 CO -0.06 0.02 -1.67 1.04 0.00 0.00 0.00 176.54 175.87 3kcr n LEU 26 N -4.43 0.34 0.00 3.11 4.77 0.40 -4.99 117.00 116.19 3kcr n LEU 26 Ca 0.16 0.14 0.00 0.00 -0.03 0.00 0.00 56.01 56.27 3kcr n LEU 26 Cb 0.67 0.03 0.00 0.00 -2.33 0.00 0.00 43.42 41.78 3kcr n LEU 26 CO 0.34 -0.01 0.00 0.61 -1.33 0.00 0.00 177.39 177.00 3kcr n GLY 27 N 1.28 0.49 3.77 -0.72 0.00 -0.27 -5.01 105.19 104.73 3kcr n GLY 27 Ca -0.05 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.61 3kcr n GLY 27 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kcr s LEU 28 N 0.00 3.77 0.00 0.99 1.43 -1.26 -5.01 118.68 118.60 3kcr s LEU 28 Ca 0.00 2.24 0.00 0.00 -1.03 0.00 0.00 54.13 55.34 3kcr s LEU 28 Cb 0.00 -4.53 0.00 0.00 0.03 0.00 0.00 46.19 41.69 3kcr s LEU 28 CO 0.00 -1.24 0.57 0.54 0.23 0.00 0.00 176.35 176.45 3kcr n ARG 29 N -1.23 0.00 -3.83 1.70 1.74 -1.26 -5.05 116.66 108.73 3kcr n ARG 29 Ca 0.11 -0.44 -0.07 0.00 -0.77 0.00 0.00 57.85 56.68 3kcr n ARG 29 Cb 0.50 -0.28 -0.01 0.00 -1.02 0.00 0.00 32.46 31.65 3kcr n ARG 29 CO 0.00 0.00 0.00 1.03 -1.52 0.00 0.00 177.63 177.14 3kcr s ARG 30 N 0.00 1.80 0.00 5.56 0.52 -1.26 -4.90 118.95 120.66 3kcr s ARG 30 Ca 0.00 -1.05 0.26 0.00 -0.52 0.00 0.00 55.73 54.42 3kcr s ARG 30 Cb 0.00 0.58 0.70 0.00 0.52 0.00 0.00 34.95 36.74 3kcr s ARG 30 CO 0.00 -0.83 1.53 0.44 0.02 0.00 0.00 175.30 176.46 3kcr n ILE 31 N -0.49 0.00 -2.02 1.52 -5.35 -1.26 -3.10 119.36 108.66 3kcr n ILE 31 Ca -0.05 -0.23 -0.06 0.00 -0.27 0.00 0.00 62.75 62.14 3kcr n ILE 31 Cb 0.59 0.67 0.10 0.00 -1.74 0.00 0.00 39.64 39.26 3kcr n ILE 31 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3kcr n GLY 32 N 1.30 4.68 0.12 3.28 0.00 -1.26 -2.61 105.19 110.69 3kcr n GLY 32 Ca 0.14 -1.72 -0.02 0.00 0.00 0.00 0.00 46.02 44.42 3kcr n GLY 32 CO 0.00 0.00 0.00 0.84 0.00 0.00 0.00 173.32 174.16 3kcr h HIS 33 N 1.63 0.00 -5.60 1.61 2.76 -1.86 -3.48 115.15 110.21 3kcr h HIS 33 Ca 0.09 0.00 -0.30 0.00 -2.20 0.00 0.00 60.37 57.96 3kcr h HIS 33 Cb 1.34 0.00 0.17 0.00 1.55 0.00 0.00 27.41 30.48 3kcr h HIS 33 CO 0.69 0.71 -0.81 0.25 -1.30 0.00 0.00 177.93 177.46 3kcr n THR 34 N -3.52 -7.24 -3.99 6.26 -2.24 -1.24 -4.91 114.28 97.39 3kcr n THR 34 Ca -0.00 -0.86 -0.24 0.00 -2.27 0.00 0.00 64.05 60.67 3kcr n THR 34 Cb 0.74 -5.56 -0.06 0.00 -2.10 0.00 0.00 70.33 63.35 3kcr n THR 34 CO 0.00 0.00 0.00 0.68 -0.57 0.00 0.00 175.07 175.18 3kcr s VAL 35 N -3.39 2.30 0.03 2.28 -7.23 -1.13 -4.87 120.40 108.39 3kcr s VAL 35 Ca 0.20 -1.60 -0.13 0.00 -1.81 0.00 0.00 61.98 58.64 3kcr s VAL 35 Cb -0.03 -2.90 0.02 0.00 0.56 0.00 0.00 36.38 34.03 3kcr s VAL 35 CO 0.74 0.00 0.27 -1.83 -0.31 0.00 0.00 175.10 173.97 3kcr s GLU 36 N -3.99 0.75 -0.11 4.82 -1.05 -1.26 -1.58 118.70 116.27 3kcr s GLU 36 Ca 0.41 -0.49 -0.31 0.00 -0.15 0.00 0.00 54.97 54.43 3kcr s GLU 36 Cb 0.02 0.32 0.12 0.00 -0.44 0.00 0.00 34.13 34.15 3kcr s GLU 36 CO 0.23 -0.23 1.04 -0.98 0.95 0.00 0.00 175.26 176.27 3kcr s ARG 37 N -2.36 0.56 0.49 -4.83 1.70 -1.25 -4.98 118.95 108.28 3kcr s ARG 37 Ca -0.06 -0.13 -0.23 0.00 -0.47 0.00 0.00 55.73 54.83 3kcr s ARG 37 Cb -0.02 0.26 -0.07 0.00 -0.57 0.00 0.00 34.95 34.56 3kcr s ARG 37 CO -0.02 -0.23 1.36 -1.21 -1.08 0.00 0.00 175.30 174.11 3kcr s GLU 38 N -2.39 3.46 -0.03 3.89 2.02 -1.26 -3.81 118.70 120.58 3kcr s GLU 38 Ca 0.05 2.25 0.02 0.00 0.02 0.00 0.00 54.97 57.31 3kcr s GLU 38 Cb -0.01 -2.45 0.01 0.00 0.10 0.00 0.00 34.13 31.77 3kcr s GLU 38 CO -0.05 -0.94 -0.09 -0.51 0.02 0.00 0.00 175.26 173.69 3kcr s ASP 39 N -0.82 1.29 -0.01 -0.19 1.01 0.41 -4.92 116.67 113.44 3kcr s ASP 39 Ca 0.66 -0.20 -0.03 0.00 0.71 0.00 0.00 52.55 53.69 3kcr s ASP 39 Cb -0.40 -0.43 -0.00 0.00 1.01 0.00 0.00 42.92 43.10 3kcr s ASP 39 CO 0.50 0.05 0.06 0.42 0.21 0.00 0.00 175.17 176.40 3kcr s THR 40 N 0.36 0.05 0.61 -1.27 -4.23 -1.26 -2.02 115.64 107.87 3kcr s THR 40 Ca -0.06 -0.43 0.26 0.00 -1.18 0.00 0.00 61.69 60.28 3kcr s THR 40 Cb -0.11 -0.23 0.37 0.00 1.34 0.00 0.00 72.50 73.88 3kcr s THR 40 CO 0.01 -0.24 1.50 -0.65 -0.54 0.00 0.00 174.62 174.70 3kcr h PRO 41 N 5.22 0.00 0.71 3.99 0.11 -2.01 0.41 132.00 140.44 3kcr h PRO 41 Ca -0.28 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 65.79 3kcr h PRO 41 Cb 1.20 0.00 0.01 0.00 0.11 0.00 0.00 31.00 32.32 3kcr h PRO 41 CO 0.43 0.00 -0.34 0.00 -0.21 0.00 0.00 178.00 177.89 3kcr h ALA 42 N 0.83 -0.95 0.00 -0.75 0.00 -1.97 0.13 119.26 116.55 3kcr h ALA 42 Ca 0.37 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 55.06 3kcr h ALA 42 Cb 2.26 0.37 0.00 0.00 0.00 0.00 0.00 17.79 20.42 3kcr h ALA 42 CO -0.00 -0.93 0.00 -0.89 0.00 0.00 0.00 179.25 177.43 3kcr n ILE 43 N -5.43 0.40 0.47 0.00 5.41 0.79 -0.36 119.36 120.64 3kcr n ILE 43 Ca -0.13 0.10 0.11 0.00 1.00 0.00 0.00 62.75 63.83 3kcr n ILE 43 Cb 0.39 -0.83 -0.14 0.00 -0.71 0.00 0.00 39.64 38.35 3kcr n ILE 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 3kcr n ARG 44 N -1.22 0.35 0.08 0.38 1.74 0.11 -1.28 116.66 116.81 3kcr n ARG 44 Ca 0.09 -0.10 -0.02 0.00 -0.77 0.00 0.00 57.85 57.05 3kcr n ARG 44 Cb 0.12 -1.52 -0.06 0.00 -1.02 0.00 0.00 32.46 29.99 3kcr n ARG 44 CO 0.00 0.00 0.00 0.78 -1.52 0.00 0.00 177.63 176.89 3kcr h GLY 45 N 4.47 0.00 0.98 -0.13 0.00 0.92 0.16 103.07 109.48 3kcr h GLY 45 Ca 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.33 3kcr h GLY 45 CO 0.00 0.00 -0.04 1.98 0.00 0.00 0.00 176.54 178.48 3kcr h MET 46 N 0.00 -0.10 -0.98 4.80 1.85 -0.67 0.23 114.93 120.06 3kcr h MET 46 Ca -0.08 0.01 0.20 0.00 -0.61 0.00 0.00 59.70 59.22 3kcr h MET 46 Cb 1.59 0.02 -0.09 0.00 0.43 0.00 0.00 31.60 33.55 3kcr h MET 46 CO 0.08 -0.05 0.61 0.82 -0.40 0.00 0.00 176.91 177.98 3kcr h ILE 47 N -0.12 0.70 -0.13 1.77 1.08 -0.99 -1.59 117.51 118.23 3kcr h ILE 47 Ca -0.01 -0.22 -0.21 0.00 -0.39 0.00 0.00 64.86 64.03 3kcr h ILE 47 Cb 0.10 -0.02 0.00 0.00 -3.07 0.00 0.00 36.82 33.83 3kcr h ILE 47 CO 0.02 0.12 -0.75 0.78 -0.69 0.00 0.00 178.15 177.63 3kcr h ASN 48 N 0.65 0.76 -0.32 1.72 -0.26 -0.34 -1.61 115.58 116.18 3kcr h ASN 48 Ca 0.55 -0.49 0.09 0.00 -0.56 0.00 0.00 56.30 55.89 3kcr h ASN 48 Cb 1.00 -0.22 -0.01 0.00 -1.06 0.00 0.00 38.32 38.02 3kcr h ASN 48 CO -0.31 1.27 0.24 0.00 -1.06 0.00 0.00 177.43 177.56 3kcr h ALA 49 N 0.72 2.28 -0.79 -0.83 0.00 0.42 -3.05 119.26 118.02 3kcr h ALA 49 Ca -0.04 -0.01 -0.35 0.00 0.00 0.00 0.00 54.91 54.51 3kcr h ALA 49 Cb 1.35 0.02 -0.41 0.00 0.00 0.00 0.00 17.79 18.76 3kcr h ALA 49 CO 0.14 -0.40 -1.08 1.33 0.00 0.00 0.00 179.25 179.24 3kcr n VAL 50 N -4.40 1.40 -0.35 0.00 0.24 -0.92 -4.82 118.33 109.49 3kcr n VAL 50 Ca 0.05 -3.30 -0.03 0.00 -2.04 0.00 0.00 64.34 59.01 3kcr n VAL 50 Cb 0.41 0.56 0.10 0.00 -1.47 0.00 0.00 33.84 33.43 3kcr n VAL 50 CO 0.00 0.00 0.00 0.28 -2.14 0.00 0.00 176.83 174.97 3kcr h SER 51 N 2.71 1.13 0.47 -1.34 0.02 -1.18 -2.87 113.55 112.49 3kcr h SER 51 Ca -0.03 -0.08 0.00 0.00 -0.84 0.00 0.00 61.79 60.85 3kcr h SER 51 Cb 1.23 -0.29 0.00 0.00 0.14 0.00 0.00 62.40 63.48 3kcr h SER 51 CO 0.43 0.88 0.00 0.49 -1.14 0.00 0.00 176.83 177.49 3kcr n PHE 52 N -4.35 0.15 -0.52 3.45 3.72 -1.26 -2.79 117.46 115.87 3kcr n PHE 52 Ca 0.10 0.06 0.05 0.00 -0.05 0.00 0.00 57.45 57.62 3kcr n PHE 52 Cb 0.07 -0.60 0.10 0.00 -0.94 0.00 0.00 39.48 38.11 3kcr n PHE 52 CO 0.00 0.00 0.00 -0.12 -0.05 0.00 0.00 176.76 176.59 3kcr n MET 53 N -1.64 2.39 -4.13 -1.08 1.56 -1.09 -5.04 117.12 108.10 3kcr n MET 53 Ca 0.03 -2.12 -0.12 0.00 -0.27 0.00 0.00 57.70 55.22 3kcr n MET 53 Cb 0.16 -1.32 -0.08 0.00 2.15 0.00 0.00 33.22 34.13 3kcr n MET 53 CO 0.00 0.00 0.00 0.54 -0.73 0.00 0.00 175.97 175.78 3kcr s VAL 54 N -1.87 0.00 -0.14 1.12 0.11 -1.12 -4.59 120.40 113.90 3kcr s VAL 54 Ca 0.20 -1.76 -0.03 0.00 -2.93 0.00 0.00 61.98 57.45 3kcr s VAL 54 Cb 0.16 -2.41 0.05 0.00 -1.53 0.00 0.00 36.38 32.64 3kcr s VAL 54 CO 0.04 0.00 0.04 -0.54 -3.33 0.00 0.00 175.10 171.32 3kcr s LYS 55 N -3.97 0.43 0.03 1.54 -0.14 -0.66 -4.93 119.74 112.04 3kcr s LYS 55 Ca 0.33 -0.13 -0.23 0.00 -1.36 0.00 0.00 55.97 54.58 3kcr s LYS 55 Cb 0.03 -1.62 -0.06 0.00 -1.68 0.00 0.00 37.83 34.51 3kcr s LYS 55 CO 0.13 -0.54 0.68 0.14 -0.76 0.00 0.00 175.35 175.00 3kcr s VAL 56 N 1.98 4.79 -0.30 3.17 -7.23 -1.26 -2.49 120.40 119.06 3kcr s VAL 56 Ca 0.02 1.44 0.02 0.00 -1.81 0.00 0.00 61.98 61.65 3kcr s VAL 56 Cb -0.15 -4.02 0.08 0.00 0.56 0.00 0.00 36.38 32.85 3kcr s VAL 56 CO -0.07 0.41 0.00 -1.61 -0.31 0.00 0.00 175.10 173.52 3kcr s GLU 57 N -0.23 1.57 0.00 4.82 8.01 0.68 -5.01 118.70 128.54 3kcr s GLU 57 Ca 0.34 -1.48 0.06 0.00 0.01 0.00 0.00 54.97 53.91 3kcr s GLU 57 Cb -0.20 -2.85 0.34 0.00 -4.31 0.00 0.00 34.13 27.12 3kcr s GLU 57 CO 0.20 -0.80 0.81 0.39 0.01 0.00 0.00 175.26 175.88