#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k5r s ASP 2 N 0.00 6.33 -0.08 7.83 1.11 -1.26 -4.93 116.67 125.67 2k5r s ASP 2 Ca 0.00 -0.08 0.08 0.00 0.18 0.00 0.00 52.55 52.73 2k5r s ASP 2 Cb 0.00 -2.28 -0.24 0.00 1.07 0.00 0.00 42.92 41.47 2k5r s ASP 2 CO 0.00 -0.54 0.52 -2.11 1.18 0.00 0.00 175.17 174.22 2k5r n ARG 3 N 5.85 0.67 0.21 8.23 1.85 -1.26 -4.20 116.66 128.01 2k5r n ARG 3 Ca -0.04 0.26 0.05 0.00 -1.00 0.00 0.00 57.85 57.12 2k5r n ARG 3 Cb 0.49 -1.74 0.47 0.00 -1.05 0.00 0.00 32.46 30.62 2k5r n ARG 3 CO 0.00 0.00 0.00 0.87 -0.01 0.00 0.00 177.63 178.49 2k5r h LYS 4 N 0.02 0.00 0.00 2.89 1.57 -1.99 -0.99 116.57 118.06 2k5r h LYS 4 Ca -0.35 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.43 2k5r h LYS 4 Cb 2.04 0.00 0.00 0.00 0.08 0.00 0.00 32.23 34.35 2k5r h LYS 4 CO 0.07 0.26 0.00 1.28 -0.57 0.00 0.00 179.45 180.49 2k5r n LEU 5 N -4.10 0.00 -0.48 2.94 7.99 -1.26 -2.08 117.00 120.01 2k5r n LEU 5 Ca -0.02 0.46 0.08 0.00 -0.01 0.00 0.00 56.01 56.52 2k5r n LEU 5 Cb 0.32 -0.46 0.18 0.00 -0.11 0.00 0.00 43.42 43.35 2k5r n LEU 5 CO 0.37 -0.17 0.63 0.18 -1.51 0.00 0.00 177.39 176.88 2k5r n LEU 6 N -1.46 3.04 -0.48 2.23 4.77 -0.40 -4.65 117.00 120.05 2k5r n LEU 6 Ca 0.05 -2.82 0.11 0.00 -0.03 0.00 0.00 56.01 53.32 2k5r n LEU 6 Cb 0.20 -0.41 0.43 0.00 -2.33 0.00 0.00 43.42 41.31 2k5r n LEU 6 CO 0.17 0.68 0.81 1.57 -1.33 0.00 0.00 177.39 179.28 2k5r n HIS 7 N -0.72 0.15 -2.85 -1.77 -0.00 -0.88 -4.92 115.22 104.23 2k5r n HIS 7 Ca 0.16 -0.07 -0.34 0.00 0.46 0.00 0.00 57.72 57.93 2k5r n HIS 7 Cb 0.68 0.00 -0.07 0.00 -0.12 0.00 0.00 29.99 30.49 2k5r n HIS 7 CO 0.00 0.00 0.00 -1.17 0.46 0.00 0.00 176.34 175.63 2k5r s LEU 8 N -1.66 4.08 0.11 0.27 2.96 -1.26 -5.00 118.68 118.18 2k5r s LEU 8 Ca 0.33 1.68 -0.33 0.00 -0.22 0.00 0.00 54.13 55.60 2k5r s LEU 8 Cb 0.18 -4.31 -0.12 0.00 0.50 0.00 0.00 46.19 42.44 2k5r s LEU 8 CO 0.27 -0.24 1.73 -0.11 -1.32 0.00 0.00 176.35 176.68 2k5r n LEU 9 N -0.21 3.54 -4.31 -0.68 0.00 -1.26 -5.00 117.00 109.08 2k5r n LEU 9 Ca 0.05 1.03 -0.17 0.00 0.00 0.00 0.00 56.01 56.93 2k5r n LEU 9 Cb 0.53 -1.47 -0.10 0.00 0.00 0.00 0.00 43.42 42.38 2k5r n LEU 9 CO 0.40 -0.05 -0.36 0.00 0.00 0.00 0.00 177.39 177.37 2k5r s SER 11 N -3.27 6.08 -0.14 0.00 1.04 -1.26 -4.98 113.70 111.16 2k5r s SER 11 Ca 0.25 0.61 -0.05 0.00 0.48 0.00 0.00 55.95 57.23 2k5r s SER 11 Cb 0.04 -1.94 -0.21 0.00 0.10 0.00 0.00 66.02 64.01 2k5r s SER 11 CO 0.06 -0.60 3.11 -0.81 0.98 0.00 0.00 173.24 175.99 2k5r n PRO 12 N -2.13 1.85 0.05 4.02 -0.04 -1.26 -4.43 135.00 133.06 2k5r n PRO 12 Ca -0.00 -0.96 0.11 0.00 -0.04 0.00 0.00 63.50 62.60 2k5r n PRO 12 Cb 0.56 -2.00 0.44 0.00 -0.04 0.00 0.00 33.50 32.46 2k5r n PRO 12 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 2k5r n ASP 13 N 2.70 0.33 0.00 3.54 9.92 -1.26 -4.09 116.55 127.68 2k5r n ASP 13 Ca 0.40 0.56 0.06 0.00 -0.53 0.00 0.00 54.79 55.27 2k5r n ASP 13 Cb 0.72 -0.64 0.33 0.00 -0.64 0.00 0.00 41.12 40.90 2k5r n ASP 13 CO 0.00 0.00 0.00 1.07 0.13 0.00 0.00 177.20 178.40 2k5r n THR 14 N -1.84 0.00 -1.84 -3.53 5.66 -1.26 -4.33 114.28 107.14 2k5r n THR 14 Ca 0.04 0.00 -0.42 0.00 -3.05 0.00 0.00 64.05 60.63 2k5r n THR 14 Cb 0.27 -0.40 -0.01 0.00 -1.55 0.00 0.00 70.33 68.63 2k5r n THR 14 CO 0.00 0.00 0.00 -1.14 -3.05 0.00 0.00 175.07 170.88 2k5r n ARG 15 N -0.75 2.61 -3.90 1.09 3.00 -1.26 -4.94 116.66 112.52 2k5r n ARG 15 Ca 0.08 -2.61 -0.37 0.00 -0.00 0.00 0.00 57.85 54.95 2k5r n ARG 15 Cb 0.04 -3.30 -0.06 0.00 0.00 0.00 0.00 32.46 29.14 2k5r n ARG 15 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.63 176.98 2k5r s GLN 16 N 3.96 3.43 1.06 -0.14 -1.52 -1.26 -5.10 119.66 120.09 2k5r s GLN 16 Ca 0.52 -0.14 -0.12 0.00 -1.95 0.00 0.00 55.36 53.67 2k5r s GLN 16 Cb 0.11 -3.18 0.23 0.00 -0.22 0.00 0.00 33.01 29.95 2k5r s GLN 16 CO -0.00 0.77 1.07 -2.14 -0.25 0.00 0.00 175.29 174.74 2k5r s PRO 17 N -1.00 -0.13 0.09 2.91 0.02 -1.26 -4.53 135.00 131.10 2k5r s PRO 17 Ca 0.15 1.01 -0.07 0.00 0.02 0.00 0.00 61.00 62.11 2k5r s PRO 17 Cb -0.12 -1.63 -0.05 0.00 0.02 0.00 0.00 34.50 32.71 2k5r s PRO 17 CO 0.04 -3.24 0.36 -0.51 -0.33 0.00 0.00 177.00 173.32 2k5r s LEU 18 N -6.92 4.32 0.24 -5.54 1.43 -1.26 -2.38 118.68 108.57 2k5r s LEU 18 Ca 0.67 0.64 0.01 0.00 -1.03 0.00 0.00 54.13 54.42 2k5r s LEU 18 Cb -0.23 -3.06 -0.04 0.00 0.03 0.00 0.00 46.19 42.88 2k5r s LEU 18 CO 0.62 0.14 0.12 -0.44 0.23 0.00 0.00 176.35 177.02 2k5r s SER 19 N -2.07 0.81 0.01 2.29 0.01 -0.06 -4.97 113.70 109.72 2k5r s SER 19 Ca 0.35 -1.42 -0.30 0.00 1.31 0.00 0.00 55.95 55.89 2k5r s SER 19 Cb -0.13 0.30 -0.04 0.00 0.21 0.00 0.00 66.02 66.35 2k5r s SER 19 CO 0.21 -0.81 1.17 -0.22 0.41 0.00 0.00 173.24 174.00 2k5r s LEU 20 N -3.26 4.34 -0.12 2.44 1.98 -1.26 -0.36 118.68 122.44 2k5r s LEU 20 Ca 0.38 1.90 -0.30 0.00 -2.89 0.00 0.00 54.13 53.23 2k5r s LEU 20 Cb 0.07 -3.57 -0.02 0.00 0.66 0.00 0.00 46.19 43.33 2k5r s LEU 20 CO 0.14 -0.49 1.21 -0.22 -1.89 0.00 0.00 176.35 175.10 2k5r s LEU 21 N 1.47 4.22 0.36 -0.68 2.96 -0.63 -4.75 118.68 121.63 2k5r s LEU 21 Ca 0.57 1.72 -0.28 0.00 -0.22 0.00 0.00 54.13 55.91 2k5r s LEU 21 Cb -0.27 -3.55 -0.11 0.00 0.50 0.00 0.00 46.19 42.77 2k5r s LEU 21 CO 0.26 -0.66 1.46 -0.70 -1.32 0.00 0.00 176.35 175.39 2k5r s GLU 22 N 2.85 4.16 0.30 1.98 2.12 -1.26 -4.75 118.70 124.10 2k5r s GLU 22 Ca 0.54 2.50 0.06 0.00 0.36 0.00 0.00 54.97 58.43 2k5r s GLU 22 Cb -0.22 -2.99 0.72 0.00 0.26 0.00 0.00 34.13 31.89 2k5r s GLU 22 CO 0.17 -0.47 1.79 0.66 -0.54 0.00 0.00 175.26 176.87 2k5r h SER 23 N 3.22 0.80 -0.68 -1.70 4.64 -1.98 0.15 113.55 118.00 2k5r h SER 23 Ca -0.50 0.09 -0.03 0.00 -0.47 0.00 0.00 61.79 60.88 2k5r h SER 23 Cb 1.23 -0.06 -0.03 0.00 -0.31 0.00 0.00 62.40 63.23 2k5r h SER 23 CO 0.66 0.31 0.33 0.50 -0.87 0.00 0.00 176.83 177.75 2k5r h LYS 24 N 0.79 1.00 -0.03 4.77 1.63 -2.02 -1.95 116.57 120.76 2k5r h LYS 24 Ca 0.57 -0.14 -0.26 0.00 -0.85 0.00 0.00 60.65 59.97 2k5r h LYS 24 Cb 0.85 -0.18 0.02 0.00 -0.60 0.00 0.00 32.23 32.31 2k5r h LYS 24 CO -0.36 0.78 -0.99 0.78 -3.45 0.00 0.00 179.45 176.21 2k5r h GLY 25 N 1.06 0.81 1.22 5.01 0.00 -1.49 -3.34 103.07 106.35 2k5r h GLY 25 Ca 0.24 -1.36 0.06 0.00 0.00 0.00 0.00 47.33 46.28 2k5r h GLY 25 CO -0.03 1.20 0.36 -2.00 0.00 0.00 0.00 176.54 176.08 2k5r h LEU 26 N 0.43 0.43 -1.44 3.11 5.85 -0.31 -1.41 115.31 121.97 2k5r h LEU 26 Ca -0.11 0.00 0.04 0.00 0.84 0.00 0.00 57.88 58.64 2k5r h LEU 26 Cb 1.64 -0.09 -0.04 0.00 0.37 0.00 0.00 40.66 42.55 2k5r h LEU 26 CO 0.20 0.28 0.41 1.05 -0.34 0.00 0.00 178.44 180.04 2k5r h GLU 27 N 0.49 0.71 -0.87 1.25 4.11 -1.49 -1.66 114.58 117.11 2k5r h GLU 27 Ca 0.24 -0.04 0.01 0.00 0.07 0.00 0.00 59.36 59.63 2k5r h GLU 27 Cb 0.32 -0.16 -0.04 0.00 0.50 0.00 0.00 28.75 29.37 2k5r h GLU 27 CO -0.07 0.47 0.57 0.00 0.07 0.00 0.00 179.01 180.05 2k5r h ALA 28 N 1.64 1.36 0.15 1.06 0.00 -1.45 0.11 119.26 122.13 2k5r h ALA 28 Ca 0.25 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 2k5r h ALA 28 Cb 0.09 -0.35 0.00 0.00 0.00 0.00 0.00 17.79 17.53 2k5r h ALA 28 CO -0.07 0.58 -0.07 -0.07 0.00 0.00 0.00 179.25 179.63 2k5r h LEU 29 N 1.19 -0.17 -0.72 0.00 -0.00 -1.39 -2.39 115.31 111.83 2k5r h LEU 29 Ca 0.32 -0.22 0.05 0.00 -0.00 0.00 0.00 57.88 58.03 2k5r h LEU 29 Cb -0.13 0.04 -0.05 0.00 -0.00 0.00 0.00 40.66 40.52 2k5r h LEU 29 CO -0.07 0.14 0.42 0.78 -0.00 0.00 0.00 178.44 179.71 2k5r h ASN 30 N -0.48 0.64 -0.21 -0.43 2.35 -1.05 0.02 115.58 116.43 2k5r h ASN 30 Ca -0.02 0.02 0.03 0.00 -0.55 0.00 0.00 56.30 55.78 2k5r h ASN 30 Cb 0.38 -0.11 -0.03 0.00 0.05 0.00 0.00 38.32 38.61 2k5r h ASN 30 CO 0.03 0.42 0.02 0.11 -1.65 0.00 0.00 177.43 176.36 2k5r h LYS 31 N 0.78 0.09 -0.33 0.81 1.57 -0.80 -0.83 116.57 117.85 2k5r h LYS 31 Ca 0.31 -0.01 -0.03 0.00 -1.87 0.00 0.00 60.65 59.06 2k5r h LYS 31 Cb 0.15 -0.02 -0.02 0.00 0.08 0.00 0.00 32.23 32.43 2k5r h LYS 31 CO -0.17 0.06 0.08 0.00 -0.57 0.00 0.00 179.45 178.86 2k5r h ALA 32 N 1.16 1.52 -0.36 3.86 0.00 -0.88 -0.78 119.26 123.79 2k5r h ALA 32 Ca 0.10 -0.13 -0.02 0.00 0.00 0.00 0.00 54.91 54.85 2k5r h ALA 32 Cb 0.11 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 2k5r h ALA 32 CO -0.14 0.36 0.14 0.82 0.00 0.00 0.00 179.25 180.42 2k5r h ILE 33 N 0.48 1.19 -1.00 0.00 2.04 -0.38 0.53 117.51 120.37 2k5r h ILE 33 Ca 0.11 -0.59 0.02 0.00 1.00 0.00 0.00 64.86 65.40 2k5r h ILE 33 Cb 0.18 0.91 -0.05 0.00 -0.74 0.00 0.00 36.82 37.12 2k5r h ILE 33 CO -0.00 0.21 0.66 0.58 0.00 0.00 0.00 178.15 179.60 2k5r h VAL 34 N 0.43 1.24 0.00 1.67 2.07 -0.67 -0.97 116.25 120.02 2k5r h VAL 34 Ca 0.12 -0.46 -0.03 0.00 0.82 0.00 0.00 66.70 67.16 2k5r h VAL 34 Cb 0.19 -0.21 -0.00 0.00 -1.52 0.00 0.00 31.29 29.75 2k5r h VAL 34 CO -0.01 0.24 -0.12 -1.28 0.02 0.00 0.00 177.57 176.42 2k5r h SER 35 N 1.34 0.00 -0.36 0.57 0.87 -0.76 -3.47 113.55 111.74 2k5r h SER 35 Ca 0.37 0.00 -0.06 0.00 -1.23 0.00 0.00 61.79 60.87 2k5r h SER 35 Cb -0.13 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 61.82 2k5r h SER 35 CO -0.09 0.12 -0.07 0.61 -0.53 0.00 0.00 176.83 176.87 2k5r n GLY 36 N -0.58 0.34 0.60 5.77 0.00 0.13 -4.95 105.19 106.50 2k5r n GLY 36 Ca -0.02 -0.81 0.08 0.00 0.00 0.00 0.00 46.02 45.28 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 -3.74 2.02 -3.18 2.61 5.66 -0.94 -4.93 114.28 111.79 2k5r n THR 37 Ca -0.03 -1.88 -0.45 0.00 -3.05 0.00 0.00 64.05 58.63 2k5r n THR 37 Cb 0.42 -0.16 -0.04 0.00 -1.55 0.00 0.00 70.33 69.01 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 -2.62 5.06 -0.12 1.08 1.01 -1.26 -4.69 120.40 118.86 2k5r s VAL 38 Ca 0.36 -1.49 -0.21 0.00 0.00 0.00 0.00 61.98 60.64 2k5r s VAL 38 Cb 0.29 -4.49 -0.03 0.00 0.00 0.00 0.00 36.38 32.15 2k5r s VAL 38 CO 0.07 -1.10 0.62 -1.10 0.00 0.00 0.00 175.10 173.60 2k5r s GLN 39 N 1.91 4.34 1.19 2.72 1.11 -1.26 -0.79 119.66 128.88 2k5r s GLN 39 Ca 0.14 0.68 -0.20 0.00 0.01 0.00 0.00 55.36 55.99 2k5r s GLN 39 Cb -0.20 -3.49 0.29 0.00 -1.01 0.00 0.00 33.01 28.60 2k5r s GLN 39 CO 0.00 -0.01 1.16 1.03 0.01 0.00 0.00 175.29 177.48 2k5r s ARG 40 N 1.13 -1.15 0.30 2.91 0.52 0.29 -4.00 118.95 118.96 2k5r s ARG 40 Ca 0.32 -0.24 0.04 0.00 -0.52 0.00 0.00 55.73 55.33 2k5r s ARG 40 Cb -0.16 -1.62 0.68 0.00 0.52 0.00 0.00 34.95 34.36 2k5r s ARG 40 CO 0.13 -3.63 1.80 0.00 0.02 0.00 0.00 175.30 173.62 2k5r h ALA 41 N -2.52 1.63 -0.50 2.13 0.00 -1.33 -0.52 119.26 118.14 2k5r h ALA 41 Ca -0.43 0.06 -0.08 0.00 0.00 0.00 0.00 54.91 54.45 2k5r h ALA 41 Cb 1.27 -0.13 -0.05 0.00 0.00 0.00 0.00 17.79 18.88 2k5r h ALA 41 CO 0.30 0.05 0.10 -0.25 0.00 0.00 0.00 179.25 179.45 2k5r n ASP 42 N -4.71 4.35 0.00 0.00 9.92 -1.26 -4.91 116.55 119.94 2k5r n ASP 42 Ca 0.22 -2.80 0.00 0.00 -0.53 0.00 0.00 54.79 51.67 2k5r n ASP 42 Cb 0.49 -0.66 0.00 0.00 -0.64 0.00 0.00 41.12 40.31 2k5r n ASP 42 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 2k5r n GLY 43 N 0.21 1.74 3.75 0.44 0.00 -0.20 -4.99 105.19 106.15 2k5r n GLY 43 Ca 0.26 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.87 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 -3.29 7.05 0.00 1.61 0.01 -1.26 -4.53 113.70 113.29 2k5r s SER 44 Ca 0.00 2.38 -0.30 0.00 1.31 0.00 0.00 55.95 59.33 2k5r s SER 44 Cb 0.00 -2.62 -0.05 0.00 0.21 0.00 0.00 66.02 63.56 2k5r s SER 44 CO 0.00 -0.35 1.24 -0.63 0.41 0.00 0.00 173.24 173.90 2k5r s ILE 45 N -0.65 4.07 -0.88 1.44 -1.09 -1.26 -0.55 121.20 122.28 2k5r s ILE 45 Ca 0.50 1.44 -0.25 0.00 -2.23 0.00 0.00 60.65 60.11 2k5r s ILE 45 Cb -0.35 -3.93 0.03 0.00 -1.58 0.00 0.00 42.46 36.64 2k5r s ILE 45 CO 0.42 0.04 1.41 -1.58 -1.23 0.00 0.00 174.94 174.00 2k5r s GLN 46 N 1.78 3.34 0.03 2.79 2.00 0.03 -4.84 119.66 124.79 2k5r s GLN 46 Ca 0.58 -0.64 0.09 0.00 -2.00 0.00 0.00 55.36 53.40 2k5r s GLN 46 Cb -0.28 -4.79 -0.22 0.00 0.80 0.00 0.00 33.01 28.52 2k5r s GLN 46 CO 0.26 -2.25 0.96 -0.91 -0.50 0.00 0.00 175.29 172.85 2k5r h ASN 47 N 10.14 0.03 -3.75 6.67 2.35 -1.90 -3.45 115.58 125.68 2k5r h ASN 47 Ca -0.03 -0.05 -0.65 0.00 -0.55 0.00 0.00 56.30 55.02 2k5r h ASN 47 Cb 1.03 -0.01 -0.17 0.00 0.05 0.00 0.00 38.32 39.22 2k5r h ASN 47 CO 1.35 1.04 -0.38 -1.10 -1.65 0.00 0.00 177.43 176.69 2k5r s GLN 48 N -2.65 3.76 -0.18 0.81 -1.52 -1.26 -4.91 119.66 113.70 2k5r s GLN 48 Ca -0.02 -0.34 -0.29 0.00 -1.95 0.00 0.00 55.36 52.76 2k5r s GLN 48 Cb 0.09 -3.73 -0.04 0.00 -0.22 0.00 0.00 33.01 29.10 2k5r s GLN 48 CO 0.82 -0.36 1.80 -1.54 -0.25 0.00 0.00 175.29 175.76 2k5r s SER 49 N 1.72 6.19 0.21 5.90 1.04 -1.26 -4.97 113.70 122.52 2k5r s SER 49 Ca 0.10 1.83 -0.30 0.00 0.48 0.00 0.00 55.95 58.07 2k5r s SER 49 Cb -0.16 -2.53 -0.08 0.00 0.10 0.00 0.00 66.02 63.35 2k5r s SER 49 CO 0.11 -1.38 0.95 -1.48 0.98 0.00 0.00 173.24 172.42 2k5r s LEU 50 N 5.75 4.61 0.27 2.42 0.05 -1.26 -4.97 118.68 125.54 2k5r s LEU 50 Ca 0.80 1.92 0.16 0.00 0.05 0.00 0.00 54.13 57.06 2k5r s LEU 50 Cb -0.29 -3.61 0.06 0.00 -2.05 0.00 0.00 46.19 40.30 2k5r s LEU 50 CO 0.33 0.10 1.38 -0.74 -0.55 0.00 0.00 176.35 176.87 2k5r h HIS 51 N 4.49 0.00 -3.89 3.48 -0.00 -1.93 -3.47 115.15 113.83 2k5r h HIS 51 Ca -0.45 0.00 -0.21 0.00 -0.00 0.00 0.00 60.37 59.71 2k5r h HIS 51 Cb 1.20 0.00 -0.24 0.00 -0.00 0.00 0.00 27.41 28.38 2k5r h HIS 51 CO 0.62 0.46 -0.71 -2.00 -0.00 0.00 0.00 177.93 176.29 2k5r s GLU 52 N -2.99 0.24 0.09 5.26 2.56 -1.26 -5.11 118.70 117.50 2k5r s GLU 52 Ca 0.03 -0.40 -0.17 0.00 0.00 0.00 0.00 54.97 54.43 2k5r s GLU 52 Cb 0.07 -0.00 0.04 0.00 2.00 0.00 0.00 34.13 36.24 2k5r s GLU 52 CO 0.75 -0.01 0.41 0.00 -0.56 0.00 0.00 175.26 175.85 2k5r s ALA 53 N -0.89 -0.99 0.04 6.30 0.00 -1.26 -1.83 121.76 123.12 2k5r s ALA 53 Ca -0.09 0.14 0.01 0.00 0.00 0.00 0.00 51.96 52.02 2k5r s ALA 53 Cb -0.06 0.53 -0.04 0.00 0.00 0.00 0.00 23.12 23.55 2k5r s ALA 53 CO -0.00 -0.56 0.12 -0.51 0.00 0.00 0.00 175.76 174.81 2k5r s LEU 54 N -2.43 4.03 -0.02 0.00 1.43 0.39 -1.61 118.68 120.47 2k5r s LEU 54 Ca -0.01 0.14 0.05 0.00 -1.03 0.00 0.00 54.13 53.28 2k5r s LEU 54 Cb 0.01 -2.55 -0.01 0.00 0.03 0.00 0.00 46.19 43.67 2k5r s LEU 54 CO -0.07 0.21 -0.16 -0.51 0.23 0.00 0.00 176.35 176.05 2k5r s ILE 55 N -1.35 1.27 0.53 -0.59 1.10 0.52 -0.74 121.20 121.93 2k5r s ILE 55 Ca 0.28 -0.67 -0.20 0.00 -0.51 0.00 0.00 60.65 59.55 2k5r s ILE 55 Cb -0.12 -1.06 -0.06 0.00 0.15 0.00 0.00 42.46 41.36 2k5r s ILE 55 CO 0.21 0.36 1.10 0.42 -2.11 0.00 0.00 174.94 174.92 2k5r s THR 56 N -0.30 3.35 -0.28 4.00 -4.23 -0.93 -0.89 115.64 116.37 2k5r s THR 56 Ca 0.04 0.84 0.20 0.00 -1.18 0.00 0.00 61.69 61.59 2k5r s THR 56 Cb -0.07 -3.33 0.20 0.00 1.34 0.00 0.00 72.50 70.64 2k5r s THR 56 CO -0.00 -0.19 1.61 -1.14 -0.54 0.00 0.00 174.62 174.36 2k5r n ARG 57 N -1.23 0.13 -0.13 3.99 0.63 -1.00 -0.26 116.66 118.78 2k5r n ARG 57 Ca 0.11 0.62 0.06 0.00 -0.92 0.00 0.00 57.85 57.71 2k5r n ARG 57 Cb 0.51 -1.92 0.13 0.00 0.45 0.00 0.00 32.46 31.63 2k5r n ARG 57 CO 0.00 0.00 0.00 -0.40 -2.51 0.00 0.00 177.63 174.72 2k5r n ASP 58 N -2.19 2.68 -3.62 6.15 5.68 -1.26 -5.01 116.55 118.97 2k5r n ASP 58 Ca -0.01 -1.86 -0.24 0.00 -0.50 0.00 0.00 54.79 52.18 2k5r n ASP 58 Cb 0.04 -0.17 0.07 0.00 -1.14 0.00 0.00 41.12 39.92 2k5r n ASP 58 CO 0.00 0.00 0.00 0.54 -1.33 0.00 0.00 177.20 176.41 2k5r n ARG 59 N 0.58 -7.68 -0.06 0.11 1.74 0.64 -4.92 116.66 107.06 2k5r n ARG 59 Ca 0.11 0.81 -0.18 0.00 -0.77 0.00 0.00 57.85 57.81 2k5r n ARG 59 Cb 0.39 -5.85 -0.13 0.00 -1.02 0.00 0.00 32.46 25.85 2k5r n ARG 59 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 2k5r n LYS 60 N -4.94 0.70 -4.96 5.56 5.02 -1.26 -4.75 118.16 113.53 2k5r n LYS 60 Ca -0.00 0.20 -0.27 0.00 -2.02 0.00 0.00 58.31 56.22 2k5r n LYS 60 Cb 0.56 -1.62 -0.16 0.00 -0.02 0.00 0.00 35.03 33.80 2k5r n LYS 60 CO 0.00 0.00 0.00 -0.65 -0.52 0.00 0.00 177.40 176.23 2k5r s GLN 61 N -2.54 1.68 -0.22 1.97 -0.21 -1.26 -1.43 119.66 117.65 2k5r s GLN 61 Ca -0.26 -0.70 0.02 0.00 0.02 0.00 0.00 55.36 54.44 2k5r s GLN 61 Cb 0.08 -1.58 0.04 0.00 1.00 0.00 0.00 33.01 32.55 2k5r s GLN 61 CO 0.70 0.39 -0.15 0.08 -2.12 0.00 0.00 175.29 174.20 2k5r s VAL 62 N -0.36 2.06 0.23 1.09 1.01 0.04 -2.18 120.40 122.28 2k5r s VAL 62 Ca 0.05 -1.28 -0.01 0.00 0.00 0.00 0.00 61.98 60.74 2k5r s VAL 62 Cb -0.09 -2.04 -0.04 0.00 0.00 0.00 0.00 36.38 34.21 2k5r s VAL 62 CO -0.00 0.22 0.42 -0.36 0.00 0.00 0.00 175.10 175.38 2k5r s PHE 63 N 1.21 3.48 -0.06 5.22 0.40 0.08 -0.27 117.98 128.05 2k5r s PHE 63 Ca -0.02 0.36 -0.15 0.00 -0.60 0.00 0.00 56.93 56.51 2k5r s PHE 63 Cb -0.17 -1.87 -0.05 0.00 0.51 0.00 0.00 43.02 41.44 2k5r s PHE 63 CO -0.09 0.34 0.38 0.50 0.70 0.00 0.00 175.22 177.05 2k5r s ARG 64 N -3.46 4.04 -0.16 0.44 3.52 -1.26 -0.46 118.95 121.61 2k5r s ARG 64 Ca 0.39 0.32 -0.01 0.00 -0.13 0.00 0.00 55.73 56.30 2k5r s ARG 64 Cb -0.11 -3.30 -0.01 0.00 -1.56 0.00 0.00 34.95 29.97 2k5r s ARG 64 CO 0.30 0.50 -0.10 0.42 -0.81 0.00 0.00 175.30 175.60 2k5r s ILE 65 N -0.43 3.15 -0.02 4.11 1.01 -0.76 -1.18 121.20 127.08 2k5r s ILE 65 Ca 0.22 -0.61 -0.09 0.00 0.00 0.00 0.00 60.65 60.18 2k5r s ILE 65 Cb -0.15 -2.36 0.01 0.00 0.01 0.00 0.00 42.46 39.97 2k5r s ILE 65 CO 0.10 0.49 0.19 -1.83 0.00 0.00 0.00 174.94 173.89 2k5r s GLU 66 N 0.72 0.47 -1.99 2.79 -1.05 -0.76 -4.34 118.70 114.54 2k5r s GLU 66 Ca -0.05 -0.21 0.00 0.00 -0.15 0.00 0.00 54.97 54.56 2k5r s GLU 66 Cb -0.15 0.20 0.00 0.00 -0.44 0.00 0.00 34.13 33.74 2k5r s GLU 66 CO 0.02 -0.11 0.00 -3.47 0.95 0.00 0.00 175.26 172.65 2k5r n ASP 67 N 1.75 -5.71 0.00 0.83 2.03 -1.26 -0.16 116.55 114.03 2k5r n ASP 67 Ca -0.20 0.24 0.00 0.00 0.52 0.00 0.00 54.79 55.35 2k5r n ASP 67 Cb 0.56 -4.87 0.00 0.00 -0.72 0.00 0.00 41.12 36.09 2k5r n ASP 67 CO 0.00 0.00 0.00 -1.20 -1.92 0.00 0.00 177.20 174.08 2k5r n SER 68 N -1.67 -3.88 -4.58 1.67 7.64 -1.26 -5.00 113.62 106.53 2k5r n SER 68 Ca -0.23 0.00 -0.39 0.00 1.01 0.00 0.00 58.87 59.26 2k5r n SER 68 Cb 0.69 -2.12 -0.10 0.00 -1.01 0.00 0.00 64.21 61.67 2k5r n SER 68 CO 0.00 0.00 0.00 -0.63 -3.01 0.00 0.00 175.04 171.40 2k5r s ILE 69 N -1.56 5.25 -0.61 0.44 -1.09 0.77 -5.04 121.20 119.36 2k5r s ILE 69 Ca 0.00 0.23 -0.27 0.00 -2.23 0.00 0.00 60.65 58.38 2k5r s ILE 69 Cb 0.00 -3.63 -0.01 0.00 -1.58 0.00 0.00 42.46 37.25 2k5r s ILE 69 CO 0.00 0.16 1.69 -2.84 -1.23 0.00 0.00 174.94 172.72 2k5r s PRO 70 N 1.87 2.87 0.10 2.79 0.02 -1.26 -1.83 135.00 139.56 2k5r s PRO 70 Ca 0.10 0.49 -0.30 0.00 0.02 0.00 0.00 61.00 61.30 2k5r s PRO 70 Cb -0.16 -4.30 -0.06 0.00 0.02 0.00 0.00 34.50 30.00 2k5r s PRO 70 CO 0.11 -2.46 1.13 0.08 -0.33 0.00 0.00 177.00 175.53 2k5r s VAL 71 N 7.90 4.09 -0.29 3.83 1.01 -0.33 -4.96 120.40 131.66 2k5r s VAL 71 Ca 0.60 1.61 0.09 0.00 0.00 0.00 0.00 61.98 64.28 2k5r s VAL 71 Cb -0.12 -4.03 0.46 0.00 0.00 0.00 0.00 36.38 32.69 2k5r s VAL 71 CO 0.21 0.19 1.18 0.18 0.00 0.00 0.00 175.10 176.86 2k5r n LEU 72 N 3.29 4.57 -4.49 3.92 4.77 -1.26 -4.06 117.00 123.74 2k5r n LEU 72 Ca 0.06 -4.57 -0.35 0.00 -0.03 0.00 0.00 56.01 51.12 2k5r n LEU 72 Cb 0.47 -0.26 -0.12 0.00 -2.33 0.00 0.00 43.42 41.18 2k5r n LEU 72 CO 0.54 1.99 -0.31 -0.76 -1.33 0.00 0.00 177.39 177.53 2k5r s LEU 73 N -3.61 3.39 0.50 2.23 1.43 -1.26 -4.99 118.68 116.36 2k5r s LEU 73 Ca 0.48 -0.13 0.24 0.00 -1.03 0.00 0.00 54.13 53.69 2k5r s LEU 73 Cb 0.40 -1.86 1.31 0.00 0.03 0.00 0.00 46.19 46.07 2k5r s LEU 73 CO 0.03 0.09 1.94 1.55 0.23 0.00 0.00 176.35 180.19 2k5r h PRO 74 N 7.31 0.13 0.00 1.29 0.13 -1.96 -0.32 132.00 138.58 2k5r h PRO 74 Ca -0.35 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.77 2k5r h PRO 74 Cb 1.18 -0.03 0.00 0.00 0.13 0.00 0.00 31.00 32.28 2k5r h PRO 74 CO 0.62 0.09 0.00 -0.85 -0.23 0.00 0.00 178.00 177.63 2k5r n GLU 75 N -4.39 0.17 -0.00 0.86 0.28 -1.26 -2.64 120.64 113.65 2k5r n GLU 75 Ca 0.14 0.52 0.01 0.00 -0.16 0.00 0.00 57.16 57.66 2k5r n GLU 75 Cb 0.68 -1.90 -0.02 0.00 1.43 0.00 0.00 31.44 31.63 2k5r n GLU 75 CO 0.00 0.00 0.00 -0.85 -0.16 0.00 0.00 177.13 176.12 2k5r n GLU 76 N -2.23 0.85 -1.70 3.44 -0.00 -0.23 -4.75 120.64 116.02 2k5r n GLU 76 Ca 0.01 -0.02 -0.43 0.00 -0.00 0.00 0.00 57.16 56.71 2k5r n GLU 76 Cb 0.14 -1.06 -0.03 0.00 -0.00 0.00 0.00 31.44 30.49 2k5r n GLU 76 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 2k5r n ALA 77 N -1.70 2.10 -2.48 -1.84 0.00 -0.63 -4.70 120.51 111.26 2k5r n ALA 77 Ca -0.01 0.41 -0.38 0.00 0.00 0.00 0.00 53.44 53.45 2k5r n ALA 77 Cb 0.18 -2.42 -0.06 0.00 0.00 0.00 0.00 19.45 17.15 2k5r n ALA 77 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 2k5r s ILE 78 N 0.58 4.97 -0.26 0.00 1.09 0.63 -1.70 121.20 126.51 2k5r s ILE 78 Ca 0.72 0.99 -0.14 0.00 -1.10 0.00 0.00 60.65 61.12 2k5r s ILE 78 Cb -0.57 -3.80 -0.04 0.00 -1.06 0.00 0.00 42.46 36.99 2k5r s ILE 78 CO 0.41 0.52 0.34 0.00 -0.10 0.00 0.00 174.94 176.10 2k5r s ALA 79 N -0.72 3.56 0.43 9.38 0.00 -1.26 -0.78 121.76 132.38 2k5r s ALA 79 Ca 0.26 -0.84 0.10 0.00 0.00 0.00 0.00 51.96 51.48 2k5r s ALA 79 Cb -0.17 -2.65 0.95 0.00 0.00 0.00 0.00 23.12 21.24 2k5r s ALA 79 CO 0.15 -0.60 2.04 1.79 0.00 0.00 0.00 175.76 179.14 2k5r h THR 80 N 5.34 1.10 0.00 0.00 1.35 -1.54 -0.77 112.91 118.39 2k5r h THR 80 Ca -0.33 -0.32 -0.00 0.00 -0.55 0.00 0.00 66.41 65.21 2k5r h THR 80 Cb 1.17 0.85 -0.00 0.00 -1.73 0.00 0.00 68.15 68.44 2k5r h THR 80 CO 0.63 0.12 -0.00 -0.29 -0.25 0.00 0.00 175.52 175.73 2k5r h ILE 81 N 0.30 0.12 0.00 6.82 6.09 -1.91 -0.36 117.51 128.57 2k5r h ILE 81 Ca 0.08 -0.05 -0.16 0.00 -1.37 0.00 0.00 64.86 63.36 2k5r h ILE 81 Cb 0.09 1.05 -0.03 0.00 0.47 0.00 0.00 36.82 38.40 2k5r h ILE 81 CO -0.01 0.00 -1.01 -0.61 -3.07 0.00 0.00 178.15 173.45 2k5r h GLN 82 N 0.00 0.00 -5.89 2.19 5.75 -1.49 -3.44 115.11 112.22 2k5r h GLN 82 Ca -0.00 0.00 -0.44 0.00 -0.15 0.00 0.00 58.65 58.06 2k5r h GLN 82 Cb 0.05 0.00 -0.03 0.00 1.07 0.00 0.00 27.48 28.56 2k5r h GLN 82 CO 0.00 0.49 1.21 0.42 -2.65 0.00 0.00 178.83 178.30 2k5r s ILE 83 N -2.89 3.35 -2.00 2.39 -1.09 -0.15 -4.82 121.20 116.00 2k5r s ILE 83 Ca 0.00 0.06 0.05 0.00 -2.23 0.00 0.00 60.65 58.54 2k5r s ILE 83 Cb 0.08 -3.90 0.15 0.00 -1.58 0.00 0.00 42.46 37.22 2k5r s ILE 83 CO 0.79 -0.86 0.69 0.00 -1.23 0.00 0.00 174.94 174.33 2k5r n ALA 84 N 13.27 1.84 0.32 9.38 0.00 -1.26 -1.11 120.51 142.96 2k5r n ALA 84 Ca 0.26 -0.03 0.04 0.00 0.00 0.00 0.00 53.44 53.70 2k5r n ALA 84 Cb 0.51 -1.09 -0.00 0.00 0.00 0.00 0.00 19.45 18.87 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 -0.77 0.95 -4.69 0.00 3.02 -1.26 -5.01 115.26 107.50 2k5r n ASN 85 Ca 0.04 -0.97 -0.42 0.00 -0.03 0.00 0.00 54.58 53.19 2k5r n ASN 85 Cb 0.02 0.52 -0.03 0.00 -0.61 0.00 0.00 39.78 39.68 2k5r n ASN 85 CO 0.00 0.00 0.00 0.12 -2.62 0.00 0.00 177.26 174.76 2k5r s PHE 86 N -1.17 2.67 0.78 3.10 5.36 -0.26 -5.00 117.98 123.46 2k5r s PHE 86 Ca 0.06 0.61 -0.11 0.00 -0.96 0.00 0.00 56.93 56.53 2k5r s PHE 86 Cb 0.06 -3.79 0.06 0.00 -0.34 0.00 0.00 43.02 39.01 2k5r s PHE 86 CO 0.19 -3.03 1.09 -1.25 -1.46 0.00 0.00 175.22 170.76 2k5r s PRO 87 N 2.51 2.20 -0.01 10.12 0.04 -1.26 -4.93 135.00 143.68 2k5r s PRO 87 Ca 0.68 1.07 -0.30 0.00 0.04 0.00 0.00 61.00 62.49 2k5r s PRO 87 Cb -0.35 -1.90 -0.09 0.00 0.04 0.00 0.00 34.50 32.21 2k5r s PRO 87 CO 0.29 -1.65 2.01 -0.25 0.04 0.00 0.00 177.00 177.44 2k5r n ASP 88 N -3.52 3.99 -3.71 6.66 9.92 -1.26 -4.96 116.55 123.68 2k5r n ASP 88 Ca 0.08 0.80 -0.30 0.00 -0.53 0.00 0.00 54.79 54.85 2k5r n ASP 88 Cb 0.54 -1.52 -0.13 0.00 -0.64 0.00 0.00 41.12 39.36 2k5r n ASP 88 CO 0.00 0.00 0.00 -0.54 0.13 0.00 0.00 177.20 176.79 2k5r s LYS 89 N 4.74 1.24 -0.45 -1.24 -0.14 -1.26 -5.10 119.74 117.54 2k5r s LYS 89 Ca 0.91 -1.95 -0.13 0.00 -1.36 0.00 0.00 55.97 53.44 2k5r s LYS 89 Cb -0.44 -2.30 0.07 0.00 -1.68 0.00 0.00 37.83 33.49 2k5r s LYS 89 CO 0.42 -1.15 0.34 -0.51 -0.76 0.00 0.00 175.35 173.69 2k5r s LEU 90 N 0.43 5.42 -0.08 3.17 1.02 -1.26 -5.07 118.68 122.31 2k5r s LEU 90 Ca 0.17 -1.35 -0.08 0.00 0.02 0.00 0.00 54.13 52.89 2k5r s LEU 90 Cb -0.24 -2.12 -0.04 0.00 0.02 0.00 0.00 46.19 43.81 2k5r s LEU 90 CO -0.00 -0.60 0.21 -0.70 0.02 0.00 0.00 176.35 175.28 2k5r s GLU 91 N 1.57 3.55 -0.09 1.70 -6.30 -1.26 -5.02 118.70 112.85 2k5r s GLU 91 Ca 0.04 -0.02 0.23 0.00 -2.50 0.00 0.00 54.97 52.71 2k5r s GLU 91 Cb -0.23 -3.18 0.45 0.00 0.00 0.00 0.00 34.13 31.16 2k5r s GLU 91 CO 0.05 0.75 1.16 1.58 0.02 0.00 0.00 175.26 178.82 2k5r n HIS 92 N 1.82 0.41 -1.68 5.30 -0.00 -1.26 -4.99 115.22 114.82 2k5r n HIS 92 Ca -0.18 -1.06 -0.52 0.00 -0.00 0.00 0.00 57.72 55.96 2k5r n HIS 92 Cb 0.54 -0.19 -0.06 0.00 -0.00 0.00 0.00 29.99 30.29 2k5r n HIS 92 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 2k5r n HIS 93 N 0.04 2.09 -1.67 1.57 1.44 -1.26 -4.84 115.22 112.58 2k5r n HIS 93 Ca 0.09 0.34 -0.43 0.00 -2.01 0.00 0.00 57.72 55.71 2k5r n HIS 93 Cb 1.01 -2.52 -0.03 0.00 0.12 0.00 0.00 29.99 28.58 2k5r n HIS 93 CO 0.00 0.00 0.00 -3.38 -2.81 0.00 0.00 176.34 170.15 2k5r s HIS 94 N 2.96 1.27 0.65 -1.40 -3.43 -1.26 -4.95 115.29 109.14 2k5r s HIS 94 Ca 0.92 0.62 -0.18 0.00 -0.80 0.00 0.00 55.06 55.62 2k5r s HIS 94 Cb -0.88 -3.94 -0.01 0.00 -1.43 0.00 0.00 32.58 26.31 2k5r s HIS 94 CO 0.55 -3.78 1.19 -2.39 -2.00 0.00 0.00 174.74 168.31 2k5r n HIS 95 N 11.73 1.56 -0.74 0.38 1.44 -1.26 -4.97 115.22 123.35 2k5r n HIS 95 Ca 0.29 0.42 -0.31 0.00 -2.01 0.00 0.00 57.72 56.11 2k5r n HIS 95 Cb 0.46 -2.22 0.17 0.00 0.12 0.00 0.00 29.99 28.52 2k5r n HIS 95 CO 0.00 0.00 0.00 -1.01 -2.81 0.00 0.00 176.34 172.52 2k5r s HIS 96 N -1.48 1.69 0.00 -1.40 3.76 -1.26 -5.02 115.29 111.57 2k5r s HIS 96 Ca 0.80 1.73 0.00 0.00 -0.15 0.00 0.00 55.06 57.44 2k5r s HIS 96 Cb -0.38 -3.30 0.00 0.00 1.11 0.00 0.00 32.58 30.01 2k5r s HIS 96 CO 0.43 -2.80 0.47 0.72 -0.85 0.00 0.00 174.74 172.71