#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k5r n ASP 2 N 0.00 1.30 -0.35 7.83 9.92 -1.26 -4.91 116.55 129.08 2k5r n ASP 2 Ca 0.00 -2.80 0.23 0.00 -0.53 0.00 0.00 54.79 51.68 2k5r n ASP 2 Cb 0.00 -0.40 0.47 0.00 -0.64 0.00 0.00 41.12 40.56 2k5r n ASP 2 CO 0.00 0.00 0.00 0.08 0.13 0.00 0.00 177.20 177.41 2k5r h ARG 3 N 0.99 0.40 0.00 -1.24 0.11 -2.07 0.36 114.38 112.93 2k5r h ARG 3 Ca -0.13 -0.02 -0.05 0.00 0.10 0.00 0.00 59.98 59.87 2k5r h ARG 3 Cb 1.52 -0.09 -0.01 0.00 1.11 0.00 0.00 29.97 32.50 2k5r h ARG 3 CO 0.06 0.26 -0.26 0.87 0.10 0.00 0.00 179.97 181.00 2k5r h LYS 4 N 0.41 0.00 0.00 0.08 1.57 -2.05 -3.07 116.57 113.51 2k5r h LYS 4 Ca 0.67 0.00 -0.18 0.00 -1.87 0.00 0.00 60.65 59.27 2k5r h LYS 4 Cb 1.56 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.84 2k5r h LYS 4 CO -0.44 0.26 -1.19 -0.07 -0.57 0.00 0.00 179.45 177.43 2k5r h LEU 5 N 0.00 0.00 -8.06 2.94 -0.00 -0.82 -3.42 115.31 105.95 2k5r h LEU 5 Ca -0.00 0.00 -0.34 0.00 -0.00 0.00 0.00 57.88 57.54 2k5r h LEU 5 Cb 1.16 0.00 -0.05 0.00 -0.00 0.00 0.00 40.66 41.78 2k5r h LEU 5 CO 0.03 0.70 1.01 -0.76 -0.00 0.00 0.00 178.44 179.42 2k5r s LEU 6 N -6.14 3.14 0.00 1.67 1.43 0.32 -4.74 118.68 114.36 2k5r s LEU 6 Ca -0.01 -1.35 0.26 0.00 -1.03 0.00 0.00 54.13 52.00 2k5r s LEU 6 Cb 0.08 -2.58 1.22 0.00 0.03 0.00 0.00 46.19 44.95 2k5r s LEU 6 CO 0.80 -2.84 1.86 1.41 0.23 0.00 0.00 176.35 177.80 2k5r n HIS 7 N 13.85 0.00 -3.43 0.29 8.25 -1.26 -4.30 115.22 128.62 2k5r n HIS 7 Ca 0.43 0.00 -0.25 0.00 -0.26 0.00 0.00 57.72 57.64 2k5r n HIS 7 Cb 0.47 -0.38 -0.11 0.00 1.12 0.00 0.00 29.99 31.09 2k5r n HIS 7 CO 0.00 0.00 0.00 -0.48 0.64 0.00 0.00 176.34 176.50 2k5r s LEU 8 N -2.76 0.59 -0.14 2.41 2.34 -1.26 -5.12 118.68 114.73 2k5r s LEU 8 Ca 0.19 -1.91 0.01 0.00 0.06 0.00 0.00 54.13 52.49 2k5r s LEU 8 Cb 0.17 -0.07 0.00 0.00 -0.56 0.00 0.00 46.19 45.73 2k5r s LEU 8 CO 0.43 -0.30 -0.18 -0.22 -1.06 0.00 0.00 176.35 175.01 2k5r s LEU 9 N 1.28 2.35 -0.07 1.48 0.20 -1.26 -5.12 118.68 117.54 2k5r s LEU 9 Ca 0.17 -0.51 -0.08 0.00 0.69 0.00 0.00 54.13 54.40 2k5r s LEU 9 Cb -0.20 -1.52 0.02 0.00 -0.43 0.00 0.00 46.19 44.06 2k5r s LEU 9 CO -0.03 0.10 0.22 0.00 -0.29 0.00 0.00 176.35 176.34 2k5r s SER 11 N -0.14 3.00 -0.67 0.00 0.15 -1.26 -5.04 113.70 109.74 2k5r s SER 11 Ca -0.03 -0.62 -0.12 0.00 0.70 0.00 0.00 55.95 55.89 2k5r s SER 11 Cb -0.02 -0.24 -0.10 0.00 -1.71 0.00 0.00 66.02 63.94 2k5r s SER 11 CO 0.01 0.21 1.85 -2.65 1.20 0.00 0.00 173.24 173.85 2k5r n PRO 12 N 1.55 1.43 0.29 5.44 -0.02 -1.26 -4.66 135.00 137.77 2k5r n PRO 12 Ca -0.17 -1.40 0.15 0.00 -2.02 0.00 0.00 63.50 60.06 2k5r n PRO 12 Cb 0.53 -2.53 0.90 0.00 -0.02 0.00 0.00 33.50 32.37 2k5r n PRO 12 CO 0.00 0.00 0.00 -0.44 1.98 0.00 0.00 175.50 177.04 2k5r h ASP 13 N 7.34 0.00 0.17 2.55 3.32 -1.96 0.19 116.42 128.03 2k5r h ASP 13 Ca 0.38 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.43 2k5r h ASP 13 Cb 0.34 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.89 2k5r h ASP 13 CO 1.59 0.03 -0.12 0.35 -1.72 0.00 0.00 179.24 179.36 2k5r n THR 14 N -3.73 0.00 -1.59 0.35 -2.24 -1.26 -3.97 114.28 101.84 2k5r n THR 14 Ca -0.03 -0.14 0.03 0.00 -2.27 0.00 0.00 64.05 61.64 2k5r n THR 14 Cb 0.12 0.25 0.05 0.00 -2.10 0.00 0.00 70.33 68.65 2k5r n THR 14 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 2k5r n ARG 15 N -0.48 0.51 -2.24 -0.78 1.74 -0.07 -5.08 116.66 110.26 2k5r n ARG 15 Ca 0.16 -1.51 -0.32 0.00 -0.77 0.00 0.00 57.85 55.40 2k5r n ARG 15 Cb 0.32 -0.85 -0.02 0.00 -1.02 0.00 0.00 32.46 30.89 2k5r n ARG 15 CO 0.00 0.00 0.00 1.14 -1.52 0.00 0.00 177.63 177.25 2k5r s GLN 16 N -0.98 3.82 -0.36 5.56 1.03 -0.48 -4.95 119.66 123.29 2k5r s GLN 16 Ca 0.11 0.92 -0.30 0.00 0.04 0.00 0.00 55.36 56.13 2k5r s GLN 16 Cb 0.09 -2.11 -0.08 0.00 0.03 0.00 0.00 33.01 30.94 2k5r s GLN 16 CO 0.01 -0.38 2.29 -2.30 -2.54 0.00 0.00 175.29 172.37 2k5r n PRO 17 N -1.91 1.38 -2.14 9.60 -0.02 -1.26 -4.88 135.00 135.77 2k5r n PRO 17 Ca 0.07 0.30 -0.40 0.00 -2.02 0.00 0.00 63.50 61.45 2k5r n PRO 17 Cb 0.54 -2.98 -0.02 0.00 -0.02 0.00 0.00 33.50 31.02 2k5r n PRO 17 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 2k5r s LEU 18 N 9.08 4.31 0.42 2.45 1.43 -1.26 -4.13 118.68 130.97 2k5r s LEU 18 Ca 1.05 2.59 0.03 0.00 -1.03 0.00 0.00 54.13 56.77 2k5r s LEU 18 Cb -0.49 -3.81 -0.03 0.00 0.03 0.00 0.00 46.19 41.89 2k5r s LEU 18 CO 0.37 -0.66 0.09 -0.55 0.23 0.00 0.00 176.35 175.83 2k5r s SER 19 N -0.72 3.06 -0.03 2.29 0.15 -0.43 -4.95 113.70 113.07 2k5r s SER 19 Ca 0.53 -1.62 -0.20 0.00 0.70 0.00 0.00 55.95 55.36 2k5r s SER 19 Cb -0.37 0.40 -0.05 0.00 -1.71 0.00 0.00 66.02 64.29 2k5r s SER 19 CO 0.48 -0.85 0.57 -0.22 1.20 0.00 0.00 173.24 174.42 2k5r s LEU 20 N -3.65 4.39 0.15 3.45 1.98 -1.26 -0.25 118.68 123.49 2k5r s LEU 20 Ca 0.22 1.09 -0.31 0.00 -2.89 0.00 0.00 54.13 52.24 2k5r s LEU 20 Cb 0.03 -2.88 -0.09 0.00 0.66 0.00 0.00 46.19 43.92 2k5r s LEU 20 CO 0.12 0.08 1.46 -0.22 -1.89 0.00 0.00 176.35 175.90 2k5r s LEU 21 N -0.02 4.37 0.80 -0.68 2.96 -0.02 -4.73 118.68 121.37 2k5r s LEU 21 Ca 0.30 2.48 -0.13 0.00 -0.22 0.00 0.00 54.13 56.56 2k5r s LEU 21 Cb -0.18 -3.59 0.08 0.00 0.50 0.00 0.00 46.19 43.00 2k5r s LEU 21 CO 0.16 -0.72 1.21 -1.84 -1.32 0.00 0.00 176.35 173.84 2k5r n GLU 22 N 3.72 0.21 -0.10 1.98 0.28 -1.26 -4.74 120.64 120.73 2k5r n GLU 22 Ca 0.12 0.15 -0.11 0.00 -0.16 0.00 0.00 57.16 57.16 2k5r n GLU 22 Cb 0.41 -2.44 -0.03 0.00 1.43 0.00 0.00 31.44 30.80 2k5r n GLU 22 CO 0.00 0.00 0.00 0.66 -0.16 0.00 0.00 177.13 177.63 2k5r h SER 23 N -0.87 0.50 -0.16 -1.84 4.64 -1.98 0.34 113.55 114.18 2k5r h SER 23 Ca -0.46 -0.27 -0.01 0.00 -0.47 0.00 0.00 61.79 60.58 2k5r h SER 23 Cb 1.30 -0.13 -0.01 0.00 -0.31 0.00 0.00 62.40 63.25 2k5r h SER 23 CO 0.46 0.64 0.07 0.50 -0.87 0.00 0.00 176.83 177.63 2k5r h LYS 24 N 0.34 0.29 -0.03 4.77 1.63 -2.00 -0.90 116.57 120.67 2k5r h LYS 24 Ca 0.09 -0.03 -0.16 0.00 -0.85 0.00 0.00 60.65 59.71 2k5r h LYS 24 Cb 0.36 -0.06 0.01 0.00 -0.60 0.00 0.00 32.23 31.94 2k5r h LYS 24 CO 0.01 0.25 -0.59 0.78 -3.45 0.00 0.00 179.45 176.45 2k5r h GLY 25 N 0.43 0.50 0.38 5.01 0.00 -1.84 -3.16 103.07 104.39 2k5r h GLY 25 Ca 0.07 -0.82 0.07 0.00 0.00 0.00 0.00 47.33 46.65 2k5r h GLY 25 CO -0.01 0.73 -0.04 -2.00 0.00 0.00 0.00 176.54 175.22 2k5r h LEU 26 N -0.03 -0.23 -1.67 3.11 5.85 0.43 0.75 115.31 123.52 2k5r h LEU 26 Ca -0.07 0.09 -0.02 0.00 0.84 0.00 0.00 57.88 58.72 2k5r h LEU 26 Cb 1.28 0.18 -0.01 0.00 0.37 0.00 0.00 40.66 42.48 2k5r h LEU 26 CO 0.12 -0.08 -0.02 1.05 -0.34 0.00 0.00 178.44 179.17 2k5r h GLU 27 N 0.05 0.18 -0.54 1.25 4.11 -1.33 -2.39 114.58 115.90 2k5r h GLU 27 Ca 0.17 -0.02 -0.10 0.00 0.07 0.00 0.00 59.36 59.47 2k5r h GLU 27 Cb 0.25 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.44 2k5r h GLU 27 CO -0.32 0.22 -0.06 0.00 0.07 0.00 0.00 179.01 178.92 2k5r h ALA 28 N 1.81 0.87 0.32 1.06 0.00 -0.85 0.19 119.26 122.65 2k5r h ALA 28 Ca 0.04 -0.32 -0.02 0.00 0.00 0.00 0.00 54.91 54.61 2k5r h ALA 28 Cb 0.16 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.75 2k5r h ALA 28 CO 0.01 0.65 -0.15 -0.07 0.00 0.00 0.00 179.25 179.69 2k5r h LEU 29 N 0.89 -0.36 -0.74 0.00 -0.00 -0.86 -1.29 115.31 112.94 2k5r h LEU 29 Ca 0.15 -0.09 0.03 0.00 -0.00 0.00 0.00 57.88 57.97 2k5r h LEU 29 Cb 0.60 0.09 -0.04 0.00 -0.00 0.00 0.00 40.66 41.31 2k5r h LEU 29 CO 0.04 -0.13 0.47 0.78 -0.00 0.00 0.00 178.44 179.60 2k5r h ASN 30 N -0.58 0.79 -0.55 -0.43 2.35 -1.34 0.15 115.58 115.97 2k5r h ASN 30 Ca -0.04 -0.01 0.05 0.00 -0.55 0.00 0.00 56.30 55.75 2k5r h ASN 30 Cb 0.43 -0.18 -0.05 0.00 0.05 0.00 0.00 38.32 38.57 2k5r h ASN 30 CO 0.07 0.55 0.27 0.11 -1.65 0.00 0.00 177.43 176.79 2k5r h LYS 31 N 0.94 0.51 -0.03 0.81 1.57 -0.61 -1.12 116.57 118.65 2k5r h LYS 31 Ca 0.29 -0.03 -0.09 0.00 -1.87 0.00 0.00 60.65 58.95 2k5r h LYS 31 Cb -0.02 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 32.17 2k5r h LYS 31 CO -0.10 0.34 -0.41 0.00 -0.57 0.00 0.00 179.45 178.71 2k5r h ALA 32 N 1.30 1.28 0.34 3.86 0.00 -0.35 0.02 119.26 125.70 2k5r h ALA 32 Ca 0.25 -0.38 -0.02 0.00 0.00 0.00 0.00 54.91 54.76 2k5r h ALA 32 Cb 0.17 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.89 2k5r h ALA 32 CO -0.18 0.53 -0.16 0.82 0.00 0.00 0.00 179.25 180.26 2k5r h ILE 33 N 0.05 0.68 -0.25 0.00 2.04 -0.09 0.14 117.51 120.08 2k5r h ILE 33 Ca 0.00 -0.37 -0.03 0.00 1.00 0.00 0.00 64.86 65.46 2k5r h ILE 33 Cb 0.74 0.87 -0.01 0.00 -0.74 0.00 0.00 36.82 37.68 2k5r h ILE 33 CO 0.06 0.07 0.03 0.58 0.00 0.00 0.00 178.15 178.89 2k5r h VAL 34 N -0.67 1.14 0.00 1.67 2.07 -1.15 -0.45 116.25 118.87 2k5r h VAL 34 Ca -0.05 -0.52 -0.08 0.00 0.82 0.00 0.00 66.70 66.87 2k5r h VAL 34 Cb 0.47 0.92 -0.01 0.00 -1.52 0.00 0.00 31.29 31.15 2k5r h VAL 34 CO 0.08 0.18 -0.37 -1.28 0.02 0.00 0.00 177.57 176.20 2k5r h SER 35 N 0.36 0.00 -0.64 0.57 0.87 -0.88 -3.48 113.55 110.36 2k5r h SER 35 Ca 0.09 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.65 2k5r h SER 35 Cb 0.19 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.15 2k5r h SER 35 CO 0.00 0.37 0.00 0.61 -0.53 0.00 0.00 176.83 177.28 2k5r n GLY 36 N -0.44 0.92 0.00 5.77 0.00 0.36 -4.99 105.19 106.82 2k5r n GLY 36 Ca -0.02 -0.56 0.00 0.00 0.00 0.00 0.00 46.02 45.44 2k5r n GLY 36 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 2k5r n THR 37 N -2.21 0.00 -2.56 2.61 5.66 -0.40 -4.96 114.28 112.42 2k5r n THR 37 Ca 0.00 -0.50 -0.41 0.00 -3.05 0.00 0.00 64.05 60.09 2k5r n THR 37 Cb 0.39 1.00 -0.03 0.00 -1.55 0.00 0.00 70.33 70.14 2k5r n THR 37 CO 0.00 0.00 0.00 -0.69 -3.05 0.00 0.00 175.07 171.33 2k5r s VAL 38 N -0.26 3.75 -0.21 1.08 1.01 -1.22 -4.79 120.40 119.76 2k5r s VAL 38 Ca 0.00 0.31 -0.08 0.00 0.00 0.00 0.00 61.98 62.21 2k5r s VAL 38 Cb 0.00 -4.92 -0.04 0.00 0.00 0.00 0.00 36.38 31.42 2k5r s VAL 38 CO 0.00 -1.85 0.08 0.00 0.00 0.00 0.00 175.10 173.33 2k5r s GLN 39 N 5.64 3.92 0.80 2.72 -2.07 -1.26 -0.14 119.66 129.27 2k5r s GLN 39 Ca 0.35 -0.36 -0.14 0.00 -1.82 0.00 0.00 55.36 53.40 2k5r s GLN 39 Cb -0.08 -3.29 0.20 0.00 -1.09 0.00 0.00 33.01 28.74 2k5r s GLN 39 CO 0.13 0.13 0.82 2.89 -1.32 0.00 0.00 175.29 177.94 2k5r n ARG 40 N 3.99 -2.01 -0.30 9.60 1.85 0.17 -4.48 116.66 125.49 2k5r n ARG 40 Ca -0.16 -1.29 0.15 0.00 -1.00 0.00 0.00 57.85 55.55 2k5r n ARG 40 Cb 0.52 -1.09 0.40 0.00 -1.05 0.00 0.00 32.46 31.25 2k5r n ARG 40 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 2k5r h ALA 41 N -2.31 1.91 0.00 2.89 0.00 -1.70 0.25 119.26 120.30 2k5r h ALA 41 Ca -0.29 0.05 -0.03 0.00 0.00 0.00 0.00 54.91 54.63 2k5r h ALA 41 Cb 0.86 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.58 2k5r h ALA 41 CO 0.20 -0.23 -0.16 -0.44 0.00 0.00 0.00 179.25 178.61 2k5r h ASP 42 N 0.62 0.00 0.00 0.00 5.19 -1.89 -3.47 116.42 116.87 2k5r h ASP 42 Ca 0.52 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.93 2k5r h ASP 42 Cb 1.00 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.51 2k5r h ASP 42 CO -0.28 0.16 0.00 0.61 -3.12 0.00 0.00 179.24 176.61 2k5r n GLY 43 N -0.59 0.29 3.83 2.75 0.00 0.87 -5.09 105.19 107.24 2k5r n GLY 43 Ca -0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.67 2k5r n GLY 43 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2k5r s SER 44 N -2.20 6.92 0.36 1.61 0.01 -1.26 -4.66 113.70 114.48 2k5r s SER 44 Ca 0.00 1.52 -0.25 0.00 1.31 0.00 0.00 55.95 58.53 2k5r s SER 44 Cb 0.00 -2.47 -0.10 0.00 0.21 0.00 0.00 66.02 63.67 2k5r s SER 44 CO 0.00 -0.25 0.99 -0.63 0.41 0.00 0.00 173.24 173.76 2k5r s ILE 45 N -2.01 4.02 -0.09 1.44 -1.09 -1.26 -0.65 121.20 121.56 2k5r s ILE 45 Ca 0.56 1.60 -0.15 0.00 -2.23 0.00 0.00 60.65 60.44 2k5r s ILE 45 Cb -0.11 -3.85 -0.05 0.00 -1.58 0.00 0.00 42.46 36.87 2k5r s ILE 45 CO 0.16 0.06 0.36 -1.58 -1.23 0.00 0.00 174.94 172.72 2k5r s GLN 46 N -2.29 4.08 -0.06 2.79 0.74 0.81 -4.88 119.66 120.84 2k5r s GLN 46 Ca 0.54 0.28 0.08 0.00 0.05 0.00 0.00 55.36 56.30 2k5r s GLN 46 Cb -0.20 -3.33 -0.11 0.00 1.10 0.00 0.00 33.01 30.47 2k5r s GLN 46 CO 0.25 0.44 0.07 0.09 -0.55 0.00 0.00 175.29 175.59 2k5r n ASN 47 N 2.79 2.96 -4.59 6.67 4.13 -1.26 -4.76 115.26 121.20 2k5r n ASN 47 Ca -0.12 0.00 -0.43 0.00 1.68 0.00 0.00 54.58 55.71 2k5r n ASN 47 Cb 0.52 0.90 -0.02 0.00 -1.54 0.00 0.00 39.78 39.64 2k5r n ASN 47 CO 0.00 0.00 0.00 -1.10 0.28 0.00 0.00 177.26 176.44 2k5r s GLN 48 N -2.32 3.62 0.45 3.52 -1.52 -1.26 -4.88 119.66 117.27 2k5r s GLN 48 Ca -0.04 0.39 -0.23 0.00 -1.95 0.00 0.00 55.36 53.53 2k5r s GLN 48 Cb 0.03 -3.95 -0.08 0.00 -0.22 0.00 0.00 33.01 28.79 2k5r s GLN 48 CO 0.35 -1.48 1.13 -1.54 -0.25 0.00 0.00 175.29 173.50 2k5r s SER 49 N 2.63 6.32 0.27 5.90 1.04 -1.26 -5.06 113.70 123.54 2k5r s SER 49 Ca 0.45 2.21 0.11 0.00 0.48 0.00 0.00 55.95 59.20 2k5r s SER 49 Cb -0.08 -2.59 -0.05 0.00 0.10 0.00 0.00 66.02 63.40 2k5r s SER 49 CO 0.29 -0.81 -0.16 -1.48 0.98 0.00 0.00 173.24 172.06 2k5r s LEU 50 N -2.98 2.70 -0.14 2.42 0.05 -1.26 -5.05 118.68 114.42 2k5r s LEU 50 Ca 0.63 -0.92 0.13 0.00 0.05 0.00 0.00 54.13 54.01 2k5r s LEU 50 Cb -0.26 -1.24 -0.19 0.00 -2.05 0.00 0.00 46.19 42.45 2k5r s LEU 50 CO 0.32 0.04 0.06 1.41 -0.55 0.00 0.00 176.35 177.63 2k5r n HIS 51 N -0.56 0.00 -5.05 3.48 8.25 -1.26 -4.92 115.22 115.16 2k5r n HIS 51 Ca -0.06 0.00 -0.31 0.00 -0.26 0.00 0.00 57.72 57.09 2k5r n HIS 51 Cb 0.59 -0.72 -0.15 0.00 1.12 0.00 0.00 29.99 30.83 2k5r n HIS 51 CO 0.00 0.00 0.00 -1.21 0.64 0.00 0.00 176.34 175.77 2k5r s GLU 52 N -2.38 1.95 -0.01 -0.41 8.01 -1.26 -5.11 118.70 119.49 2k5r s GLU 52 Ca -0.07 -1.02 -0.22 0.00 0.01 0.00 0.00 54.97 53.66 2k5r s GLU 52 Cb 0.05 -2.02 0.05 0.00 -4.31 0.00 0.00 34.13 27.89 2k5r s GLU 52 CO 0.61 0.53 0.49 0.00 0.01 0.00 0.00 175.26 176.91 2k5r s ALA 53 N -0.73 -1.27 0.03 5.21 0.00 -1.26 -2.75 121.76 120.98 2k5r s ALA 53 Ca 0.11 0.74 -0.01 0.00 0.00 0.00 0.00 51.96 52.80 2k5r s ALA 53 Cb -0.10 0.13 -0.04 0.00 0.00 0.00 0.00 23.12 23.11 2k5r s ALA 53 CO 0.01 -0.37 0.16 -0.51 0.00 0.00 0.00 175.76 175.05 2k5r s LEU 54 N -1.46 4.20 -0.02 0.00 1.43 0.07 -0.84 118.68 122.06 2k5r s LEU 54 Ca -0.10 0.24 0.04 0.00 -1.03 0.00 0.00 54.13 53.27 2k5r s LEU 54 Cb -0.02 -2.65 -0.01 0.00 0.03 0.00 0.00 46.19 43.54 2k5r s LEU 54 CO 0.05 0.22 -0.13 -0.51 0.23 0.00 0.00 176.35 176.21 2k5r s ILE 55 N -1.37 1.03 0.67 -0.59 1.10 0.66 -0.41 121.20 122.29 2k5r s ILE 55 Ca 0.29 -0.53 -0.16 0.00 -0.51 0.00 0.00 60.65 59.75 2k5r s ILE 55 Cb -0.13 -0.88 0.01 0.00 0.15 0.00 0.00 42.46 41.61 2k5r s ILE 55 CO 0.21 0.30 1.15 0.42 -2.11 0.00 0.00 174.94 174.92 2k5r s THR 56 N -0.11 2.85 0.38 4.00 -4.23 -0.78 -1.31 115.64 116.44 2k5r s THR 56 Ca 0.01 0.43 0.05 0.00 -1.18 0.00 0.00 61.69 61.00 2k5r s THR 56 Cb -0.07 -2.98 0.27 0.00 1.34 0.00 0.00 72.50 71.06 2k5r s THR 56 CO 0.00 -0.22 2.02 0.03 -0.54 0.00 0.00 174.62 175.91 2k5r h ARG 57 N 0.08 0.69 0.00 3.99 2.47 -1.90 0.39 114.38 120.10 2k5r h ARG 57 Ca -0.48 -0.04 0.00 0.00 -1.26 0.00 0.00 59.98 58.20 2k5r h ARG 57 Cb 1.27 -0.16 0.00 0.00 -1.65 0.00 0.00 29.97 29.43 2k5r h ARG 57 CO 0.53 0.46 0.00 -0.25 0.56 0.00 0.00 179.97 181.26 2k5r n ASP 58 N -4.46 0.00 -1.49 7.04 9.92 -1.26 -4.90 116.55 121.40 2k5r n ASP 58 Ca 0.06 0.38 -0.17 0.00 -0.53 0.00 0.00 54.79 54.54 2k5r n ASP 58 Cb 0.10 -0.45 -0.05 0.00 -0.64 0.00 0.00 41.12 40.07 2k5r n ASP 58 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87 2k5r n ARG 59 N -1.45 -1.22 0.06 -1.24 5.12 0.13 -4.91 116.66 113.14 2k5r n ARG 59 Ca 0.07 0.99 -0.23 0.00 -1.93 0.00 0.00 57.85 56.76 2k5r n ARG 59 Cb 0.26 -5.28 -0.15 0.00 -1.16 0.00 0.00 32.46 26.14 2k5r n ARG 59 CO 0.00 0.00 0.00 1.57 -1.93 0.00 0.00 177.63 177.27 2k5r h LYS 60 N 0.00 0.36 -5.62 5.56 2.10 -1.91 -3.44 116.57 113.62 2k5r h LYS 60 Ca -0.36 -0.61 -0.46 0.00 -2.00 0.00 0.00 60.65 57.22 2k5r h LYS 60 Cb 1.16 0.23 -0.18 0.00 -0.90 0.00 0.00 32.23 32.53 2k5r h LYS 60 CO 0.49 1.29 -0.77 -0.65 -2.00 0.00 0.00 179.45 177.81 2k5r s GLN 61 N -2.55 1.11 0.03 0.07 -0.21 -1.26 -0.98 119.66 115.88 2k5r s GLN 61 Ca -0.17 -1.29 0.07 0.00 0.02 0.00 0.00 55.36 54.00 2k5r s GLN 61 Cb 0.05 -1.07 -0.02 0.00 1.00 0.00 0.00 33.01 32.97 2k5r s GLN 61 CO 0.83 0.21 -0.22 0.08 -2.12 0.00 0.00 175.29 174.08 2k5r s VAL 62 N -2.06 1.74 0.17 1.09 1.01 0.62 -1.86 120.40 121.11 2k5r s VAL 62 Ca 0.11 -1.17 0.09 0.00 0.00 0.00 0.00 61.98 61.01 2k5r s VAL 62 Cb -0.05 -1.50 -0.04 0.00 0.00 0.00 0.00 36.38 34.79 2k5r s VAL 62 CO 0.04 0.28 -0.12 -0.36 0.00 0.00 0.00 175.10 174.95 2k5r s PHE 63 N -0.74 2.60 0.06 5.22 0.40 0.46 -0.17 117.98 125.81 2k5r s PHE 63 Ca 0.08 -0.23 -0.18 0.00 -0.60 0.00 0.00 56.93 56.00 2k5r s PHE 63 Cb -0.09 -1.29 -0.06 0.00 0.51 0.00 0.00 43.02 42.09 2k5r s PHE 63 CO 0.01 0.50 0.52 0.50 0.70 0.00 0.00 175.22 177.45 2k5r s ARG 64 N -2.72 4.10 -0.16 0.44 3.52 -1.22 -0.75 118.95 122.16 2k5r s ARG 64 Ca 0.24 0.62 -0.00 0.00 -0.13 0.00 0.00 55.73 56.46 2k5r s ARG 64 Cb -0.09 -3.20 -0.00 0.00 -1.56 0.00 0.00 34.95 30.10 2k5r s ARG 64 CO 0.14 0.63 -0.15 0.42 -0.81 0.00 0.00 175.30 175.54 2k5r s ILE 65 N -1.14 2.71 -0.03 4.11 1.01 -1.11 0.83 121.20 127.58 2k5r s ILE 65 Ca 0.29 -0.75 0.02 0.00 0.00 0.00 0.00 60.65 60.20 2k5r s ILE 65 Cb -0.18 -2.15 0.01 0.00 0.01 0.00 0.00 42.46 40.15 2k5r s ILE 65 CO 0.18 0.51 -0.07 -0.70 0.00 0.00 0.00 174.94 174.85 2k5r s GLU 66 N 0.85 0.90 0.00 2.79 2.56 -0.80 -4.54 118.70 120.46 2k5r s GLU 66 Ca -0.04 -0.24 0.00 0.00 0.00 0.00 0.00 54.97 54.69 2k5r s GLU 66 Cb -0.15 -0.85 0.00 0.00 2.00 0.00 0.00 34.13 35.13 2k5r s GLU 66 CO -0.01 0.05 0.00 -3.47 -0.56 0.00 0.00 175.26 171.28 2k5r n ASP 67 N 3.49 0.00 0.00 -1.70 2.03 -1.26 -1.58 116.55 117.53 2k5r n ASP 67 Ca -0.20 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.11 2k5r n ASP 67 Cb 0.54 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.94 2k5r n ASP 67 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 2k5r n SER 68 N 1.83 0.00 -4.64 1.67 2.88 -1.26 -5.13 113.62 108.97 2k5r n SER 68 Ca 0.00 0.00 -0.40 0.00 -1.33 0.00 0.00 58.87 57.14 2k5r n SER 68 Cb 0.00 0.00 -0.06 0.00 -0.75 0.00 0.00 64.21 63.40 2k5r n SER 68 CO 0.00 0.00 0.00 -0.63 -1.23 0.00 0.00 175.04 173.18 2k5r s ILE 69 N 0.00 5.00 -0.47 2.46 -1.09 -0.61 -5.02 121.20 121.47 2k5r s ILE 69 Ca 0.00 1.18 -0.27 0.00 -2.23 0.00 0.00 60.65 59.33 2k5r s ILE 69 Cb 0.00 -3.95 -0.04 0.00 -1.58 0.00 0.00 42.46 36.90 2k5r s ILE 69 CO 0.00 0.06 2.04 -2.16 -1.23 0.00 0.00 174.94 173.65 2k5r s PRO 70 N 2.22 2.70 -0.78 2.79 0.04 -1.26 -1.91 135.00 138.81 2k5r s PRO 70 Ca 0.28 1.19 -0.26 0.00 0.04 0.00 0.00 61.00 62.25 2k5r s PRO 70 Cb -0.16 -4.40 -0.00 0.00 0.04 0.00 0.00 34.50 29.98 2k5r s PRO 70 CO 0.09 -2.61 1.69 0.08 0.04 0.00 0.00 177.00 176.29 2k5r s VAL 71 N 9.34 3.55 -0.94 -0.36 1.01 0.24 -4.83 120.40 128.42 2k5r s VAL 71 Ca 0.82 -0.06 0.07 0.00 0.00 0.00 0.00 61.98 62.82 2k5r s VAL 71 Cb -0.18 -4.36 0.35 0.00 0.00 0.00 0.00 36.38 32.18 2k5r s VAL 71 CO 0.27 -1.30 1.09 0.18 0.00 0.00 0.00 175.10 175.34 2k5r n LEU 72 N 11.68 2.81 -4.73 3.92 4.77 -1.26 -3.37 117.00 130.82 2k5r n LEU 72 Ca 0.24 -1.42 -0.42 0.00 -0.03 0.00 0.00 56.01 54.38 2k5r n LEU 72 Cb 0.50 -0.51 -0.03 0.00 -2.33 0.00 0.00 43.42 41.05 2k5r n LEU 72 CO 0.67 0.42 1.08 -0.76 -1.33 0.00 0.00 177.39 177.48 2k5r s LEU 73 N -1.17 4.39 0.26 2.23 1.43 -1.26 -4.93 118.68 119.63 2k5r s LEU 73 Ca 0.24 2.49 -0.01 0.00 -1.03 0.00 0.00 54.13 55.82 2k5r s LEU 73 Cb 0.17 -3.60 0.50 0.00 0.03 0.00 0.00 46.19 43.29 2k5r s LEU 73 CO 0.09 -0.66 1.80 -0.65 0.23 0.00 0.00 176.35 177.15 2k5r h PRO 74 N 5.94 0.77 0.00 1.29 0.11 -1.97 0.51 132.00 138.65 2k5r h PRO 74 Ca -0.44 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.62 2k5r h PRO 74 Cb 1.21 -0.17 0.00 0.00 0.11 0.00 0.00 31.00 32.15 2k5r h PRO 74 CO 0.83 0.51 0.00 -0.85 -0.21 0.00 0.00 178.00 178.27 2k5r n GLU 75 N -4.75 0.19 -0.34 1.05 0.28 -1.26 -1.64 120.64 114.17 2k5r n GLU 75 Ca 0.17 0.50 0.10 0.00 -0.16 0.00 0.00 57.16 57.77 2k5r n GLU 75 Cb 0.37 -1.92 0.29 0.00 1.43 0.00 0.00 31.44 31.60 2k5r n GLU 75 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 2k5r n GLU 76 N -2.29 2.81 -3.45 3.44 -0.58 0.15 -4.02 120.64 116.70 2k5r n GLU 76 Ca 0.01 -2.54 -0.38 0.00 -0.42 0.00 0.00 57.16 53.83 2k5r n GLU 76 Cb 0.18 -1.52 -0.08 0.00 -0.57 0.00 0.00 31.44 29.44 2k5r n GLU 76 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2k5r s ALA 77 N -1.05 3.57 -0.06 0.62 0.00 -0.65 -3.39 121.76 120.80 2k5r s ALA 77 Ca 0.43 -0.65 -0.09 0.00 0.00 0.00 0.00 51.96 51.65 2k5r s ALA 77 Cb 0.23 -2.57 -0.05 0.00 0.00 0.00 0.00 23.12 20.73 2k5r s ALA 77 CO 0.29 -0.33 0.25 0.42 0.00 0.00 0.00 175.76 176.39 2k5r s ILE 78 N 1.36 5.32 -0.30 0.00 1.09 0.77 -3.60 121.20 125.83 2k5r s ILE 78 Ca 0.16 0.39 -0.17 0.00 -1.10 0.00 0.00 60.65 59.93 2k5r s ILE 78 Cb -0.15 -3.53 -0.02 0.00 -1.06 0.00 0.00 42.46 37.70 2k5r s ILE 78 CO 0.07 0.55 0.45 0.00 -0.10 0.00 0.00 174.94 175.91 2k5r s ALA 79 N -1.11 3.53 0.45 9.38 0.00 -1.26 -0.28 121.76 132.48 2k5r s ALA 79 Ca 0.20 -0.88 0.26 0.00 0.00 0.00 0.00 51.96 51.54 2k5r s ALA 79 Cb -0.14 -2.86 1.45 0.00 0.00 0.00 0.00 23.12 21.57 2k5r s ALA 79 CO 0.09 -0.91 2.10 1.79 0.00 0.00 0.00 175.76 178.83 2k5r h THR 80 N 5.48 0.65 0.00 0.00 1.35 -1.35 -1.33 112.91 117.71 2k5r h THR 80 Ca -0.30 -0.44 -0.00 0.00 -0.55 0.00 0.00 66.41 65.12 2k5r h THR 80 Cb 1.14 1.28 -0.00 0.00 -1.73 0.00 0.00 68.15 68.84 2k5r h THR 80 CO 0.71 0.10 -0.00 -0.29 -0.25 0.00 0.00 175.52 175.79 2k5r h ILE 81 N 0.00 0.01 0.00 6.82 6.09 -1.90 -0.12 117.51 128.41 2k5r h ILE 81 Ca -0.00 -0.05 0.00 0.00 -1.37 0.00 0.00 64.86 63.44 2k5r h ILE 81 Cb 0.27 1.05 0.00 0.00 0.47 0.00 0.00 36.82 38.61 2k5r h ILE 81 CO 0.01 0.00 -1.08 0.00 -3.07 0.00 0.00 178.15 174.01 2k5r n GLN 82 N -3.10 0.46 -2.53 2.19 1.13 -0.50 -4.80 117.38 110.22 2k5r n GLN 82 Ca -0.03 0.03 -0.41 0.00 -1.94 0.00 0.00 57.00 54.66 2k5r n GLN 82 Cb 0.09 -1.69 -0.03 0.00 0.11 0.00 0.00 30.24 28.73 2k5r n GLN 82 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 2k5r s ILE 83 N -3.30 3.82 -1.55 5.09 -1.09 -0.06 -4.83 121.20 119.29 2k5r s ILE 83 Ca 0.01 -0.28 0.04 0.00 -2.23 0.00 0.00 60.65 58.19 2k5r s ILE 83 Cb 0.12 -4.96 0.08 0.00 -1.58 0.00 0.00 42.46 36.13 2k5r s ILE 83 CO 0.80 -1.86 0.91 0.00 -1.23 0.00 0.00 174.94 173.55 2k5r n ALA 84 N 9.28 1.44 0.55 9.38 0.00 -1.26 -1.40 120.51 138.51 2k5r n ALA 84 Ca 0.21 -0.02 0.06 0.00 0.00 0.00 0.00 53.44 53.69 2k5r n ALA 84 Cb 0.50 -1.07 -0.05 0.00 0.00 0.00 0.00 19.45 18.83 2k5r n ALA 84 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 2k5r n ASN 85 N -1.23 0.73 -4.68 0.00 3.02 -1.26 -5.02 115.26 106.83 2k5r n ASN 85 Ca 0.02 -0.86 -0.42 0.00 -0.03 0.00 0.00 54.58 53.28 2k5r n ASN 85 Cb 0.03 0.89 -0.03 0.00 -0.61 0.00 0.00 39.78 40.05 2k5r n ASN 85 CO 0.00 0.00 0.00 0.33 -2.62 0.00 0.00 177.26 174.97 2k5r n PHE 86 N -1.05 2.58 -2.78 3.10 7.35 -0.49 -4.81 117.46 121.35 2k5r n PHE 86 Ca 0.03 -0.25 -0.41 0.00 -0.76 0.00 0.00 57.45 56.06 2k5r n PHE 86 Cb 0.20 -2.76 -0.04 0.00 0.35 0.00 0.00 39.48 37.23 2k5r n PHE 86 CO 0.00 0.00 0.00 -1.25 -0.76 0.00 0.00 176.76 174.75 2k5r s PRO 87 N 3.49 4.55 0.60 -7.13 0.04 -1.26 -5.04 135.00 130.25 2k5r s PRO 87 Ca 0.85 1.31 -0.19 0.00 0.04 0.00 0.00 61.00 63.01 2k5r s PRO 87 Cb -0.46 -3.44 -0.03 0.00 0.04 0.00 0.00 34.50 30.60 2k5r s PRO 87 CO 0.40 0.02 1.25 0.34 0.04 0.00 0.00 177.00 179.05 2k5r s ASP 88 N 0.78 5.05 -0.00 6.66 2.15 -1.26 -4.96 116.67 125.09 2k5r s ASP 88 Ca 0.48 2.50 0.17 0.00 0.43 0.00 0.00 52.55 56.13 2k5r s ASP 88 Cb -0.21 -2.61 -0.18 0.00 -0.30 0.00 0.00 42.92 39.62 2k5r s ASP 88 CO 0.26 -1.70 0.71 0.29 -0.17 0.00 0.00 175.17 174.57 2k5r n LYS 89 N -1.58 1.41 -1.59 4.34 4.76 -1.26 -4.99 118.16 119.25 2k5r n LYS 89 Ca 0.14 -0.00 -0.18 0.00 -2.87 0.00 0.00 58.31 55.40 2k5r n LYS 89 Cb 0.49 -1.30 -0.07 0.00 -1.84 0.00 0.00 35.03 32.31 2k5r n LYS 89 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 2k5r n LEU 90 N -1.41 -1.31 -4.62 -0.35 4.32 -1.26 -4.96 117.00 107.40 2k5r n LEU 90 Ca 0.03 0.40 -0.34 0.00 -0.02 0.00 0.00 56.01 56.09 2k5r n LEU 90 Cb 0.27 -2.51 -0.10 0.00 -1.62 0.00 0.00 43.42 39.46 2k5r n LEU 90 CO 0.34 -0.85 -0.35 -0.70 -1.22 0.00 0.00 177.39 174.60 2k5r s GLU 91 N -3.63 2.77 -1.00 3.23 2.12 -1.26 -5.06 118.70 115.86 2k5r s GLU 91 Ca 0.00 -0.56 -0.21 0.00 0.36 0.00 0.00 54.97 54.56 2k5r s GLU 91 Cb 0.00 -2.63 0.08 0.00 0.26 0.00 0.00 34.13 31.84 2k5r s GLU 91 CO 0.00 0.65 1.34 -1.01 -0.54 0.00 0.00 175.26 175.71 2k5r s HIS 92 N -0.91 2.78 -0.35 5.30 3.76 -1.26 -4.98 115.29 119.62 2k5r s HIS 92 Ca 0.15 -1.10 -0.28 0.00 -0.15 0.00 0.00 55.06 53.68 2k5r s HIS 92 Cb -0.11 -4.54 -0.02 0.00 1.11 0.00 0.00 32.58 29.01 2k5r s HIS 92 CO 0.04 -1.76 1.84 -1.01 -0.85 0.00 0.00 174.74 173.00 2k5r s HIS 93 N 4.04 1.75 -0.12 1.40 0.09 -1.26 -4.97 115.29 116.22 2k5r s HIS 93 Ca 0.41 0.66 0.01 0.00 -0.00 0.00 0.00 55.06 56.14 2k5r s HIS 93 Cb -0.02 -4.10 0.02 0.00 -0.00 0.00 0.00 32.58 28.48 2k5r s HIS 93 CO -0.09 -2.93 -0.13 -1.01 -0.00 0.00 0.00 174.74 170.58 2k5r s HIS 94 N 7.27 1.90 -0.15 1.40 3.76 -1.26 -4.98 115.29 123.23 2k5r s HIS 94 Ca 0.80 -0.97 -0.03 0.00 -0.15 0.00 0.00 55.06 54.71 2k5r s HIS 94 Cb -0.22 -1.42 0.05 0.00 1.11 0.00 0.00 32.58 32.10 2k5r s HIS 94 CO 0.32 -0.55 0.04 -3.38 -0.85 0.00 0.00 174.74 170.33 2k5r s HIS 95 N 1.32 0.69 -1.61 1.40 -3.43 -1.26 -4.98 115.29 107.41 2k5r s HIS 95 Ca -0.00 -0.52 0.13 0.00 -0.80 0.00 0.00 55.06 53.87 2k5r s HIS 95 Cb -0.14 -0.86 0.70 0.00 -1.43 0.00 0.00 32.58 30.85 2k5r s HIS 95 CO -0.06 -0.50 1.29 -2.39 -2.00 0.00 0.00 174.74 171.08 2k5r n HIS 96 N 5.14 0.00 -0.96 0.38 1.44 -1.26 -4.92 115.22 115.04 2k5r n HIS 96 Ca -0.08 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.63 2k5r n HIS 96 Cb 0.48 -0.19 0.00 0.00 0.12 0.00 0.00 29.99 30.40 2k5r n HIS 96 CO 0.00 0.00 0.00 1.58 -2.81 0.00 0.00 176.34 175.11