#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qcq h SER 2 N 0.00 0.29 -0.07 6.12 0.87 -1.96 -2.32 113.55 116.48 1qcq h SER 2 Ca 0.00 -0.38 -0.23 0.00 -1.23 0.00 0.00 61.79 59.95 1qcq h SER 2 Cb 0.00 -0.09 0.01 0.00 -0.44 0.00 0.00 62.40 61.88 1qcq h SER 2 CO 0.00 1.31 -0.84 -1.28 -0.53 0.00 0.00 176.83 175.49 1qcq h SER 3 N 0.05 0.87 -0.37 6.23 0.87 -1.84 -2.47 113.55 116.89 1qcq h SER 3 Ca -0.19 -0.69 -0.17 0.00 -1.23 0.00 0.00 61.79 59.52 1qcq h SER 3 Cb 1.97 -0.26 -0.00 0.00 -0.44 0.00 0.00 62.40 63.66 1qcq h SER 3 CO 0.16 1.43 -0.41 0.28 -0.53 0.00 0.00 176.83 177.75 1qcq h SER 4 N 0.38 1.01 0.77 6.23 0.02 -1.89 -3.12 113.55 116.95 1qcq h SER 4 Ca -0.08 -0.48 -0.20 0.00 -0.84 0.00 0.00 61.79 60.19 1qcq h SER 4 Cb 1.49 -0.28 -0.02 0.00 0.14 0.00 0.00 62.40 63.73 1qcq h SER 4 CO 0.17 1.28 -0.93 0.11 -1.14 0.00 0.00 176.83 176.32 1qcq h LYS 5 N 0.76 0.09 -0.60 3.45 1.57 -1.50 -2.85 116.57 117.48 1qcq h LYS 5 Ca 0.05 -0.12 -0.10 0.00 -1.87 0.00 0.00 60.65 58.62 1qcq h LYS 5 Cb 1.01 0.04 -0.02 0.00 0.08 0.00 0.00 32.23 33.34 1qcq h LYS 5 CO 0.10 0.95 -0.02 -0.09 -0.57 0.00 0.00 179.45 179.82 1qcq h ARG 6 N 0.04 1.08 -0.20 3.15 9.65 -1.49 -1.92 114.38 124.68 1qcq h ARG 6 Ca -0.03 -0.35 -0.18 0.00 -1.10 0.00 0.00 59.98 58.31 1qcq h ARG 6 Cb 1.60 -0.09 -0.00 0.00 -1.39 0.00 0.00 29.97 30.09 1qcq h ARG 6 CO 0.13 1.06 -0.61 0.82 2.80 0.00 0.00 179.97 184.17 1qcq h ILE 7 N 0.98 1.31 -0.56 1.20 2.04 -1.59 -2.46 117.51 118.43 1qcq h ILE 7 Ca 0.17 -1.84 -0.04 0.00 1.00 0.00 0.00 64.86 64.15 1qcq h ILE 7 Cb 0.59 1.80 -0.03 0.00 -0.74 0.00 0.00 36.82 38.44 1qcq h ILE 7 CO 0.03 0.58 0.19 0.00 0.00 0.00 0.00 178.15 178.95 1qcq h ALA 8 N 0.81 1.29 0.05 1.87 0.00 -1.44 -0.15 119.26 121.68 1qcq h ALA 8 Ca -0.00 -0.17 -0.00 0.00 0.00 0.00 0.00 54.91 54.73 1qcq h ALA 8 Cb 1.19 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.75 1qcq h ALA 8 CO 0.12 0.52 -0.02 -0.22 0.00 0.00 0.00 179.25 179.64 1qcq h LYS 9 N 0.80 -0.06 -0.71 0.00 3.11 -1.21 -0.60 116.57 117.91 1qcq h LYS 9 Ca 0.19 0.00 -0.01 0.00 -2.81 0.00 0.00 60.65 58.02 1qcq h LYS 9 Cb 0.21 0.01 -0.03 0.00 -1.00 0.00 0.00 32.23 31.42 1qcq h LYS 9 CO -0.01 0.18 0.39 0.93 -2.81 0.00 0.00 179.45 178.13 1qcq h GLU 10 N -0.30 0.97 -0.25 1.90 5.08 -1.15 -0.71 114.58 120.12 1qcq h GLU 10 Ca -0.01 -0.10 -0.03 0.00 -1.00 0.00 0.00 59.36 58.22 1qcq h GLU 10 Cb 0.27 -0.20 -0.01 0.00 0.50 0.00 0.00 28.75 29.31 1qcq h GLU 10 CO 0.01 0.71 0.02 1.25 -1.00 0.00 0.00 179.01 180.00 1qcq h LEU 11 N 0.98 0.41 -0.76 1.33 6.46 -0.89 -2.94 115.31 119.90 1qcq h LEU 11 Ca 0.25 -0.28 0.01 0.00 -0.12 0.00 0.00 57.88 57.74 1qcq h LEU 11 Cb 0.01 -0.11 -0.04 0.00 -0.73 0.00 0.00 40.66 39.79 1qcq h LEU 11 CO -0.04 0.59 0.50 -1.28 -0.62 0.00 0.00 178.44 177.59 1qcq h SER 12 N 0.22 0.85 -0.22 1.25 0.87 -0.65 0.59 113.55 116.46 1qcq h SER 12 Ca 0.07 -0.02 0.03 0.00 -1.23 0.00 0.00 61.79 60.65 1qcq h SER 12 Cb 0.37 -0.21 -0.01 0.00 -0.44 0.00 0.00 62.40 62.11 1qcq h SER 12 CO 0.01 0.61 0.15 0.44 -0.53 0.00 0.00 176.83 177.51 1qcq h ASP 13 N 1.01 0.13 0.20 6.23 3.32 -1.02 -2.03 116.42 124.27 1qcq h ASP 13 Ca 0.29 -0.00 -0.31 0.00 0.02 0.00 0.00 57.03 57.03 1qcq h ASP 13 Cb -0.08 -0.03 0.02 0.00 0.22 0.00 0.00 39.33 39.46 1qcq h ASP 13 CO -0.08 0.09 -1.43 -0.07 -1.72 0.00 0.00 179.24 176.04 1qcq h LEU 14 N 0.16 0.67 0.00 1.55 4.07 -1.21 -2.68 115.31 117.86 1qcq h LEU 14 Ca 0.09 -0.92 0.00 0.00 0.08 0.00 0.00 57.88 57.13 1qcq h LEU 14 Cb 0.18 -0.22 0.00 0.00 1.08 0.00 0.00 40.66 41.71 1qcq h LEU 14 CO -0.01 1.67 0.07 1.21 -1.08 0.00 0.00 178.44 180.30 1qcq n GLU 15 N -3.78 0.00 0.00 1.13 2.13 0.14 -3.40 120.64 116.85 1qcq n GLU 15 Ca -0.19 0.35 0.00 0.00 0.66 0.00 0.00 57.16 57.97 1qcq n GLU 15 Cb 1.03 -1.57 0.00 0.00 0.27 0.00 0.00 31.44 31.16 1qcq n GLU 15 CO 0.00 0.00 0.00 0.54 -0.41 0.00 0.00 177.13 177.26 1qcq n ARG 16 N -1.33 0.00 -2.79 5.31 1.74 -1.03 -4.93 116.66 113.63 1qcq n ARG 16 Ca 0.00 0.00 -0.43 0.00 -0.77 0.00 0.00 57.85 56.65 1qcq n ARG 16 Cb 0.07 -0.06 -0.04 0.00 -1.02 0.00 0.00 32.46 31.41 1qcq n ARG 16 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 1qcq s ASP 17 N -1.56 6.18 0.05 0.55 1.01 -1.01 -5.02 116.67 116.87 1qcq s ASP 17 Ca 0.00 -0.90 -0.28 0.00 0.71 0.00 0.00 52.55 52.08 1qcq s ASP 17 Cb 0.00 -2.45 -0.05 0.00 1.01 0.00 0.00 42.92 41.43 1qcq s ASP 17 CO 0.00 -1.52 0.88 -2.84 0.21 0.00 0.00 175.17 171.91 1qcq s PRO 18 N 4.39 4.59 1.14 8.23 0.02 -1.23 -4.41 135.00 147.73 1qcq s PRO 18 Ca 0.25 1.28 -0.15 0.00 0.02 0.00 0.00 61.00 62.40 1qcq s PRO 18 Cb -0.15 -3.39 0.26 0.00 0.02 0.00 0.00 34.50 31.23 1qcq s PRO 18 CO 0.11 0.17 1.07 -1.25 -0.33 0.00 0.00 177.00 176.77 1qcq s PRO 19 N 0.24 -0.68 -0.12 5.54 0.04 -1.26 -5.02 135.00 133.74 1qcq s PRO 19 Ca 0.45 0.34 -0.10 0.00 0.04 0.00 0.00 61.00 61.73 1qcq s PRO 19 Cb -0.22 -1.62 -0.03 0.00 0.04 0.00 0.00 34.50 32.67 1qcq s PRO 19 CO 0.26 -3.44 -0.19 0.25 0.04 0.00 0.00 177.00 173.93 1qcq n THR 20 N -4.64 1.17 0.35 1.26 -2.24 -1.26 -4.70 114.28 104.22 1qcq n THR 20 Ca 0.08 0.25 0.11 0.00 -2.27 0.00 0.00 64.05 62.22 1qcq n THR 20 Cb 0.58 -2.21 -0.01 0.00 -2.10 0.00 0.00 70.33 66.59 1qcq n THR 20 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 1qcq n SER 21 N -4.14 0.59 -4.94 3.42 3.41 -1.26 -4.91 113.62 105.79 1qcq n SER 21 Ca -0.07 -0.02 -0.24 0.00 -0.26 0.00 0.00 58.87 58.27 1qcq n SER 21 Cb 0.28 0.86 -0.01 0.00 -0.26 0.00 0.00 64.21 65.07 1qcq n SER 21 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1qcq s SER 23 N -4.05 -0.91 0.03 0.00 0.15 -1.01 -4.63 113.70 103.27 1qcq s SER 23 Ca 0.42 0.92 -0.10 0.00 0.70 0.00 0.00 55.95 57.88 1qcq s SER 23 Cb -0.10 1.90 0.01 0.00 -1.71 0.00 0.00 66.02 66.12 1qcq s SER 23 CO 0.38 -0.17 0.20 0.00 1.20 0.00 0.00 173.24 174.84 1qcq s ALA 24 N 2.76 -0.40 -0.07 5.45 0.00 -1.26 -1.06 121.76 127.19 1qcq s ALA 24 Ca 0.03 -0.19 -0.31 0.00 0.00 0.00 0.00 51.96 51.49 1qcq s ALA 24 Cb -0.11 0.23 0.13 0.00 0.00 0.00 0.00 23.12 23.37 1qcq s ALA 24 CO -0.18 -0.32 1.38 0.20 0.00 0.00 0.00 175.76 176.84 1qcq s GLY 25 N -1.87 -0.40 0.71 0.00 0.00 -0.82 -5.01 107.32 99.92 1qcq s GLY 25 Ca -0.08 0.69 -0.13 0.00 0.00 0.00 0.00 44.72 45.20 1qcq s GLY 25 CO -0.02 1.64 1.10 2.56 0.00 0.00 0.00 173.10 178.38 1qcq s PRO 26 N -2.12 2.55 -0.37 2.90 0.04 -1.26 -1.25 135.00 135.49 1qcq s PRO 26 Ca 0.19 1.31 -0.15 0.00 0.04 0.00 0.00 61.00 62.39 1qcq s PRO 26 Cb 0.05 -1.92 0.00 0.00 0.04 0.00 0.00 34.50 32.67 1qcq s PRO 26 CO -0.05 -1.43 0.31 0.08 0.04 0.00 0.00 177.00 175.95 1qcq s VAL 27 N -2.56 5.23 0.00 -0.36 1.01 -0.38 -4.75 120.40 118.58 1qcq s VAL 27 Ca 0.65 -0.32 0.00 0.00 0.00 0.00 0.00 61.98 62.31 1qcq s VAL 27 Cb -0.19 -3.85 0.00 0.00 0.00 0.00 0.00 36.38 32.34 1qcq s VAL 27 CO 0.48 -0.17 0.00 0.61 0.00 0.00 0.00 175.10 176.01 1qcq n GLY 28 N 5.09 0.64 0.80 4.51 0.00 -1.26 -2.99 105.19 111.99 1qcq n GLY 28 Ca -0.11 -0.87 0.03 0.00 0.00 0.00 0.00 46.02 45.07 1qcq n GLY 28 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1qcq n ASP 29 N 3.67 2.57 -4.49 1.61 10.43 -1.26 -4.93 116.55 124.16 1qcq n ASP 29 Ca 0.00 -3.53 -0.43 0.00 2.57 0.00 0.00 54.79 53.40 1qcq n ASP 29 Cb 0.00 -0.56 -0.04 0.00 1.84 0.00 0.00 41.12 42.36 1qcq n ASP 29 CO 0.00 0.00 0.00 -0.62 -1.07 0.00 0.00 177.20 175.51 1qcq s ASP 30 N -2.63 6.27 0.00 -2.24 3.68 -1.16 -4.90 116.67 115.69 1qcq s ASP 30 Ca 0.41 -0.64 0.13 0.00 2.13 0.00 0.00 52.55 54.58 1qcq s ASP 30 Cb 0.36 -2.41 0.61 0.00 -1.45 0.00 0.00 42.92 40.04 1qcq s ASP 30 CO 0.01 -1.25 1.39 -0.11 0.13 0.00 0.00 175.17 175.33 1qcq n LEU 31 N 7.37 0.00 -0.33 -1.34 7.94 -1.26 -2.83 117.00 126.56 1qcq n LEU 31 Ca -0.01 0.41 0.07 0.00 -1.11 0.00 0.00 56.01 55.37 1qcq n LEU 31 Cb 0.46 -0.41 -0.00 0.00 0.53 0.00 0.00 43.42 44.01 1qcq n LEU 31 CO 0.62 -0.22 0.25 -1.22 -1.11 0.00 0.00 177.39 175.71 1qcq n TYR 32 N -1.41 0.00 -3.82 1.96 4.01 -1.26 -4.82 117.16 111.82 1qcq n TYR 32 Ca 0.05 0.00 -0.30 0.00 -0.16 0.00 0.00 57.90 57.49 1qcq n TYR 32 Cb 0.13 0.00 -0.15 0.00 -0.31 0.00 0.00 39.34 39.01 1qcq n TYR 32 CO 0.00 0.00 0.00 -1.58 -0.46 0.00 0.00 176.86 174.82 1qcq s HIS 33 N -1.74 2.20 0.34 -0.72 2.46 -1.13 -1.32 115.29 115.39 1qcq s HIS 33 Ca 0.12 -1.98 0.07 0.00 0.47 0.00 0.00 55.06 53.74 1qcq s HIS 33 Cb 0.12 -1.94 -0.02 0.00 -0.13 0.00 0.00 32.58 30.61 1qcq s HIS 33 CO 0.36 -0.87 0.38 -1.58 -2.47 0.00 0.00 174.74 170.56 1qcq s TRP 34 N 1.45 2.97 0.05 3.88 0.52 0.38 -1.25 118.94 126.93 1qcq s TRP 34 Ca 0.08 -0.29 0.03 0.00 0.02 0.00 0.00 56.10 55.95 1qcq s TRP 34 Cb -0.18 -1.92 -0.03 0.00 -1.15 0.00 0.00 33.47 30.20 1qcq s TRP 34 CO -0.19 0.07 -0.10 -1.14 0.02 0.00 0.00 176.95 175.61 1qcq s GLN 35 N -4.08 0.65 0.14 4.98 0.74 -0.38 -0.54 119.66 121.16 1qcq s GLN 35 Ca 0.43 -0.82 -0.08 0.00 0.05 0.00 0.00 55.36 54.94 1qcq s GLN 35 Cb -0.07 -0.52 -0.01 0.00 1.10 0.00 0.00 33.01 33.51 1qcq s GLN 35 CO 0.29 0.11 0.24 0.00 -0.55 0.00 0.00 175.29 175.37 1qcq s ALA 36 N -1.30 -0.01 -0.02 1.58 0.00 -0.57 -1.94 121.76 119.50 1qcq s ALA 36 Ca -0.06 -0.84 -0.04 0.00 0.00 0.00 0.00 51.96 51.02 1qcq s ALA 36 Cb -0.10 0.73 0.00 0.00 0.00 0.00 0.00 23.12 23.76 1qcq s ALA 36 CO 0.01 -0.59 0.09 -1.54 0.00 0.00 0.00 175.76 173.73 1qcq s SER 37 N -2.94 -0.01 0.04 0.00 1.04 -0.22 0.25 113.70 111.86 1qcq s SER 37 Ca 0.13 -0.02 -0.02 0.00 0.48 0.00 0.00 55.95 56.52 1qcq s SER 37 Cb 0.04 0.19 -0.03 0.00 0.10 0.00 0.00 66.02 66.32 1qcq s SER 37 CO -0.04 -0.16 0.01 0.27 0.98 0.00 0.00 173.24 174.31 1qcq s ILE 38 N -0.56 0.17 -0.02 -1.02 -4.36 0.15 -2.40 121.20 113.15 1qcq s ILE 38 Ca -0.06 -1.39 -0.03 0.00 -0.26 0.00 0.00 60.65 58.91 1qcq s ILE 38 Cb -0.04 -1.07 -0.04 0.00 1.25 0.00 0.00 42.46 42.56 1qcq s ILE 38 CO 0.00 -0.77 0.16 -0.04 0.24 0.00 0.00 174.94 174.53 1qcq s MET 39 N -3.04 3.36 0.39 0.37 -1.94 -1.24 -0.34 119.30 116.85 1qcq s MET 39 Ca -0.01 -0.33 -0.27 0.00 -1.71 0.00 0.00 55.69 53.37 1qcq s MET 39 Cb 0.01 -3.06 -0.09 0.00 2.01 0.00 0.00 34.83 33.71 1qcq s MET 39 CO -0.07 0.68 1.29 0.20 -0.01 0.00 0.00 175.02 177.12 1qcq s GLY 40 N -1.79 2.94 0.83 -0.03 0.00 -0.71 -4.94 107.32 103.63 1qcq s GLY 40 Ca 0.25 1.22 -0.14 0.00 0.00 0.00 0.00 44.72 46.05 1qcq s GLY 40 CO 0.16 1.81 0.81 -1.05 0.00 0.00 0.00 173.10 174.83 1qcq n PRO 41 N 0.28 0.03 -0.16 2.90 -0.02 -1.26 -3.44 135.00 133.33 1qcq n PRO 41 Ca 0.03 0.07 -0.08 0.00 -2.02 0.00 0.00 63.50 61.50 1qcq n PRO 41 Cb 0.43 -2.12 0.06 0.00 -0.02 0.00 0.00 33.50 31.86 1qcq n PRO 41 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1qcq h ALA 42 N -1.03 0.88 -0.67 3.55 0.00 -1.94 -3.02 119.26 117.04 1qcq h ALA 42 Ca -0.45 -0.32 -0.51 0.00 0.00 0.00 0.00 54.91 53.62 1qcq h ALA 42 Cb 1.30 -0.20 -0.20 0.00 0.00 0.00 0.00 17.79 18.70 1qcq h ALA 42 CO 0.41 0.65 0.59 -0.40 0.00 0.00 0.00 179.25 180.50 1qcq n ASP 43 N -4.16 6.87 -3.95 0.00 3.85 -1.26 -4.72 116.55 113.17 1qcq n ASP 43 Ca 0.02 -3.36 -0.09 0.00 -0.71 0.00 0.00 54.79 50.65 1qcq n ASP 43 Cb 0.37 -1.10 -0.09 0.00 -1.35 0.00 0.00 41.12 38.94 1qcq n ASP 43 CO 0.00 0.00 0.00 -0.94 -1.01 0.00 0.00 177.20 175.25 1qcq s SER 44 N -0.34 0.23 0.00 -1.12 1.04 -1.17 -4.96 113.70 107.37 1qcq s SER 44 Ca 0.50 -0.61 0.08 0.00 0.48 0.00 0.00 55.95 56.40 1qcq s SER 44 Cb 0.37 0.22 0.48 0.00 0.10 0.00 0.00 66.02 67.18 1qcq s SER 44 CO -0.13 -0.52 0.93 -0.81 0.98 0.00 0.00 173.24 173.69 1qcq n PRO 45 N 0.69 0.50 -0.13 4.02 -0.04 -1.26 -1.27 135.00 137.51 1qcq n PRO 45 Ca -0.18 0.00 0.07 0.00 -0.04 0.00 0.00 63.50 63.35 1qcq n PRO 45 Cb 0.59 -1.25 0.14 0.00 -0.04 0.00 0.00 33.50 32.94 1qcq n PRO 45 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1qcq n TYR 46 N -0.75 0.34 -1.64 0.54 4.02 -1.26 -3.38 117.16 115.03 1qcq n TYR 46 Ca 0.06 -0.29 -0.48 0.00 -0.01 0.00 0.00 57.90 57.18 1qcq n TYR 46 Cb 0.03 -0.01 -0.05 0.00 -0.02 0.00 0.00 39.34 39.29 1qcq n TYR 46 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 1qcq n ALA 47 N 0.80 0.37 0.00 -0.72 0.00 -0.40 -1.82 120.51 118.75 1qcq n ALA 47 Ca 0.12 0.47 0.00 0.00 0.00 0.00 0.00 53.44 54.03 1qcq n ALA 47 Cb 0.43 -2.23 0.00 0.00 0.00 0.00 0.00 19.45 17.65 1qcq n ALA 47 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1qcq n GLY 48 N 2.92 2.98 3.76 0.00 0.00 -1.22 -4.89 105.19 108.73 1qcq n GLY 48 Ca 0.17 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.88 1qcq n GLY 48 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1qcq s GLY 49 N -1.37 1.75 -0.19 -0.02 0.00 -0.76 -4.79 107.32 101.95 1qcq s GLY 49 Ca 0.00 0.34 0.01 0.00 0.00 0.00 0.00 44.72 45.07 1qcq s GLY 49 CO 0.00 0.69 -0.18 0.14 0.00 0.00 0.00 173.10 173.75 1qcq s VAL 50 N -2.80 2.00 -0.13 1.40 1.01 -0.43 -1.74 120.40 119.72 1qcq s VAL 50 Ca 0.62 -0.99 -0.01 0.00 0.00 0.00 0.00 61.98 61.60 1qcq s VAL 50 Cb -0.18 -1.86 -0.02 0.00 0.00 0.00 0.00 36.38 34.32 1qcq s VAL 50 CO 0.54 0.45 -0.10 -0.36 0.00 0.00 0.00 175.10 175.63 1qcq s PHE 51 N 1.29 2.87 -0.20 5.22 0.08 0.53 -4.13 117.98 123.64 1qcq s PHE 51 Ca 0.03 -0.52 -0.08 0.00 0.12 0.00 0.00 56.93 56.48 1qcq s PHE 51 Cb -0.14 -1.87 -0.04 0.00 -0.57 0.00 0.00 43.02 40.40 1qcq s PHE 51 CO -0.12 -0.14 0.09 -0.06 -0.10 0.00 0.00 175.22 174.89 1qcq s PHE 52 N 0.31 3.27 0.02 0.36 0.40 -1.26 -0.68 117.98 120.39 1qcq s PHE 52 Ca -0.08 0.09 0.03 0.00 -0.60 0.00 0.00 56.93 56.36 1qcq s PHE 52 Cb -0.15 -2.14 -0.04 0.00 0.51 0.00 0.00 43.02 41.21 1qcq s PHE 52 CO 0.05 0.11 -0.03 -0.51 0.70 0.00 0.00 175.22 175.54 1qcq s LEU 53 N 0.60 3.37 -0.12 -0.37 2.01 0.14 0.21 118.68 124.52 1qcq s LEU 53 Ca 0.05 -0.09 -0.04 0.00 0.01 0.00 0.00 54.13 54.06 1qcq s LEU 53 Cb -0.13 -1.96 -0.03 0.00 0.01 0.00 0.00 46.19 44.08 1qcq s LEU 53 CO 0.01 0.26 0.02 -0.55 1.01 0.00 0.00 176.35 177.10 1qcq s SER 54 N -1.62 5.34 -0.08 2.29 0.15 0.73 -1.51 113.70 119.01 1qcq s SER 54 Ca 0.19 0.11 0.01 0.00 0.70 0.00 0.00 55.95 56.97 1qcq s SER 54 Cb -0.11 -1.68 0.02 0.00 -1.71 0.00 0.00 66.02 62.54 1qcq s SER 54 CO 0.10 0.30 -0.10 -0.63 1.20 0.00 0.00 173.24 174.12 1qcq s ILE 55 N -0.43 1.07 -0.20 6.45 1.01 0.30 -1.49 121.20 127.90 1qcq s ILE 55 Ca 0.08 -0.39 0.01 0.00 0.00 0.00 0.00 60.65 60.35 1qcq s ILE 55 Cb -0.12 -1.02 0.04 0.00 0.01 0.00 0.00 42.46 41.37 1qcq s ILE 55 CO 0.02 0.35 -0.13 -1.00 0.00 0.00 0.00 174.94 174.18 1qcq s HIS 56 N 1.05 2.68 0.02 3.97 3.76 0.86 -0.47 115.29 127.16 1qcq s HIS 56 Ca -0.07 -1.74 -0.28 0.00 -0.15 0.00 0.00 55.06 52.82 1qcq s HIS 56 Cb -0.15 -1.77 -0.04 0.00 1.11 0.00 0.00 32.58 31.73 1qcq s HIS 56 CO -0.01 -0.78 0.89 -0.06 -0.85 0.00 0.00 174.74 173.93 1qcq s PHE 57 N 1.31 3.69 0.60 1.40 0.40 -0.43 0.19 117.98 125.14 1qcq s PHE 57 Ca -0.01 1.60 -0.18 0.00 -0.60 0.00 0.00 56.93 57.75 1qcq s PHE 57 Cb -0.16 -3.00 -0.03 0.00 0.51 0.00 0.00 43.02 40.34 1qcq s PHE 57 CO -0.09 0.10 1.15 -1.25 0.70 0.00 0.00 175.22 175.83 1qcq s PRO 58 N 0.57 3.01 0.59 0.24 0.04 -1.26 -4.89 135.00 133.30 1qcq s PRO 58 Ca 0.46 1.61 0.34 0.00 0.04 0.00 0.00 61.00 63.45 1qcq s PRO 58 Cb -0.21 -1.96 1.83 0.00 0.04 0.00 0.00 34.50 34.21 1qcq s PRO 58 CO 0.26 -1.12 2.20 0.00 0.04 0.00 0.00 177.00 178.38 1qcq h THR 59 N 0.68 0.33 -0.75 1.26 1.03 -1.96 -2.17 112.91 111.34 1qcq h THR 59 Ca -0.49 -0.24 -0.36 0.00 -0.01 0.00 0.00 66.41 65.31 1qcq h THR 59 Cb 1.27 1.17 -0.22 0.00 -1.07 0.00 0.00 68.15 69.30 1qcq h THR 59 CO 0.55 0.04 0.37 -0.90 -0.01 0.00 0.00 175.52 175.57 1qcq n ASP 60 N -3.47 3.54 -4.79 0.00 5.75 -1.26 -4.68 116.55 111.64 1qcq n ASP 60 Ca -0.02 -3.59 -0.35 0.00 -0.01 0.00 0.00 54.79 50.82 1qcq n ASP 60 Cb 0.15 -0.76 -0.02 0.00 -1.03 0.00 0.00 41.12 39.46 1qcq n ASP 60 CO 0.00 0.00 0.00 -0.47 -0.11 0.00 0.00 177.20 176.62 1qcq s TYR 61 N -3.23 2.95 -0.58 2.11 5.04 -0.82 -1.66 117.35 121.17 1qcq s TYR 61 Ca 0.53 1.58 0.06 0.00 -2.44 0.00 0.00 57.07 56.79 1qcq s TYR 61 Cb 0.45 -3.17 0.38 0.00 0.35 0.00 0.00 41.96 39.97 1qcq s TYR 61 CO 0.08 -1.05 1.14 -0.35 -1.34 0.00 0.00 175.55 174.03 1qcq n PRO 62 N -0.84 2.68 0.00 4.97 -0.04 -1.26 -4.01 135.00 136.50 1qcq n PRO 62 Ca 0.09 -1.49 0.14 0.00 -0.04 0.00 0.00 63.50 62.20 1qcq n PRO 62 Cb 0.51 -1.82 0.50 0.00 -0.04 0.00 0.00 33.50 32.65 1qcq n PRO 62 CO 0.00 0.00 0.00 1.19 -0.04 0.00 0.00 175.50 176.65 1qcq n PHE 63 N 0.22 0.00 -3.97 0.54 3.01 -0.66 -3.51 117.46 113.09 1qcq n PHE 63 Ca 0.15 0.00 -0.15 0.00 1.01 0.00 0.00 57.45 58.46 1qcq n PHE 63 Cb 0.75 -0.15 -0.15 0.00 -0.01 0.00 0.00 39.48 39.92 1qcq n PHE 63 CO 0.00 0.00 0.00 0.21 1.01 0.00 0.00 176.76 177.98 1qcq s LYS 64 N -2.48 0.22 0.84 -1.08 2.47 -1.18 -4.93 119.74 113.60 1qcq s LYS 64 Ca 0.27 -0.02 -0.12 0.00 -1.56 0.00 0.00 55.97 54.54 1qcq s LYS 64 Cb 0.20 -0.29 0.10 0.00 -1.46 0.00 0.00 37.83 36.38 1qcq s LYS 64 CO 0.49 -0.02 1.16 -1.25 0.16 0.00 0.00 175.35 175.90 1qcq s PRO 65 N 0.35 1.50 0.49 4.03 0.04 -1.26 -4.43 135.00 135.71 1qcq s PRO 65 Ca -0.03 1.59 -0.11 0.00 0.04 0.00 0.00 61.00 62.49 1qcq s PRO 65 Cb -0.06 -1.78 -0.06 0.00 0.04 0.00 0.00 34.50 32.65 1qcq s PRO 65 CO -0.01 -2.28 0.88 -1.25 0.04 0.00 0.00 177.00 174.38 1qcq s PRO 66 N -4.43 3.75 -0.37 0.56 0.04 -1.26 -4.36 135.00 128.93 1qcq s PRO 66 Ca 0.69 0.60 -0.19 0.00 0.04 0.00 0.00 61.00 62.14 1qcq s PRO 66 Cb -0.25 -2.26 0.00 0.00 0.04 0.00 0.00 34.50 32.03 1qcq s PRO 66 CO 0.54 -0.22 0.57 0.15 0.04 0.00 0.00 177.00 178.07 1qcq s LYS 67 N -4.30 3.57 -0.23 4.56 -0.14 0.13 -4.94 119.74 118.40 1qcq s LYS 67 Ca 0.53 -0.14 0.00 0.00 -1.36 0.00 0.00 55.97 55.01 1qcq s LYS 67 Cb -0.10 -3.83 0.03 0.00 -1.68 0.00 0.00 37.83 32.24 1qcq s LYS 67 CO 0.38 -0.73 -0.12 0.42 -0.76 0.00 0.00 175.35 174.53 1qcq s ILE 68 N 2.55 2.42 0.13 2.17 1.01 -1.26 -0.10 121.20 128.12 1qcq s ILE 68 Ca 0.21 -1.14 0.09 0.00 0.00 0.00 0.00 60.65 59.81 1qcq s ILE 68 Cb -0.15 -2.21 -0.04 0.00 0.01 0.00 0.00 42.46 40.07 1qcq s ILE 68 CO 0.15 0.27 -0.17 -0.55 0.00 0.00 0.00 174.94 174.63 1qcq s SER 69 N 1.26 3.91 -0.21 3.58 0.15 -0.55 -4.26 113.70 117.58 1qcq s SER 69 Ca -0.00 -0.57 -0.16 0.00 0.70 0.00 0.00 55.95 55.92 1qcq s SER 69 Cb -0.16 -0.55 -0.04 0.00 -1.71 0.00 0.00 66.02 63.55 1qcq s SER 69 CO -0.08 0.17 0.38 -0.36 1.20 0.00 0.00 173.24 174.56 1qcq s PHE 70 N -1.22 3.36 -0.02 3.44 0.08 0.13 -0.19 117.98 123.56 1qcq s PHE 70 Ca 0.19 0.58 -0.20 0.00 0.12 0.00 0.00 56.93 57.62 1qcq s PHE 70 Cb -0.10 -2.51 -0.31 0.00 -0.57 0.00 0.00 43.02 39.53 1qcq s PHE 70 CO 0.11 -0.02 0.96 1.15 -0.10 0.00 0.00 175.22 177.32 1qcq h THR 71 N 5.05 1.45 -4.08 0.64 2.02 -0.56 -3.37 112.91 114.05 1qcq h THR 71 Ca -0.36 -2.48 -0.47 0.00 0.77 0.00 0.00 66.41 63.88 1qcq h THR 71 Cb 1.16 3.05 0.02 0.00 -1.74 0.00 0.00 68.15 70.64 1qcq h THR 71 CO 0.71 0.71 0.37 -0.89 0.37 0.00 0.00 175.52 176.80 1qcq s THR 72 N -2.62 3.96 -0.12 3.16 2.01 -1.17 -4.99 115.64 115.87 1qcq s THR 72 Ca -0.13 1.18 -0.29 0.00 0.31 0.00 0.00 61.69 62.77 1qcq s THR 72 Cb 0.02 -3.49 -0.01 0.00 0.01 0.00 0.00 72.50 69.03 1qcq s THR 72 CO 0.85 -0.30 0.97 -0.54 -0.69 0.00 0.00 174.62 174.92 1qcq s LYS 73 N -3.32 4.40 0.04 4.92 -0.14 -1.26 -4.93 119.74 119.44 1qcq s LYS 73 Ca 0.65 1.32 0.03 0.00 -1.36 0.00 0.00 55.97 56.62 1qcq s LYS 73 Cb -0.14 -3.55 -0.02 0.00 -1.68 0.00 0.00 37.83 32.44 1qcq s LYS 73 CO 0.20 -0.32 -0.10 -1.50 -0.76 0.00 0.00 175.35 172.87 1qcq s ILE 74 N 2.05 0.75 -0.69 2.17 2.07 -1.26 -4.67 121.20 121.62 1qcq s ILE 74 Ca 0.46 -0.94 -0.11 0.00 -1.41 0.00 0.00 60.65 58.65 1qcq s ILE 74 Cb -0.18 -0.74 0.18 0.00 0.13 0.00 0.00 42.46 41.86 1qcq s ILE 74 CO 0.17 -0.17 0.60 -0.47 -1.91 0.00 0.00 174.94 173.15 1qcq s TYR 75 N -1.00 3.57 -0.03 3.50 6.14 -1.26 -4.90 117.35 123.36 1qcq s TYR 75 Ca -0.04 -2.05 -0.03 0.00 0.64 0.00 0.00 57.07 55.59 1qcq s TYR 75 Cb -0.08 -3.63 0.01 0.00 0.42 0.00 0.00 41.96 38.68 1qcq s TYR 75 CO 0.01 -0.96 0.07 -1.58 0.64 0.00 0.00 175.55 173.73 1qcq s HIS 76 N 0.47 -0.06 0.17 4.97 2.46 -1.26 -4.73 115.29 117.31 1qcq s HIS 76 Ca 0.14 0.15 0.35 0.00 0.47 0.00 0.00 55.06 56.17 1qcq s HIS 76 Cb -0.17 0.01 1.63 0.00 -0.13 0.00 0.00 32.58 33.92 1qcq s HIS 76 CO -0.05 -0.06 2.04 -1.00 -2.47 0.00 0.00 174.74 173.20 1qcq h PRO 77 N 5.87 0.00 -0.32 2.88 0.13 -1.87 -2.78 132.00 135.91 1qcq h PRO 77 Ca -0.25 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.88 1qcq h PRO 77 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 1qcq h PRO 77 CO 0.45 0.00 0.00 0.09 -0.23 0.00 0.00 178.00 178.31 1qcq n ASN 78 N -2.90 3.12 -4.02 1.44 3.02 -1.26 -2.08 115.26 112.57 1qcq n ASN 78 Ca -0.00 -1.90 -0.23 0.00 -0.03 0.00 0.00 54.58 52.41 1qcq n ASN 78 Cb 0.20 -0.21 -0.16 0.00 -0.61 0.00 0.00 39.78 39.00 1qcq n ASN 78 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 1qcq s ILE 79 N -1.29 0.99 0.08 2.41 1.01 -1.05 -1.85 121.20 121.50 1qcq s ILE 79 Ca 0.31 -0.44 0.01 0.00 0.00 0.00 0.00 60.65 60.53 1qcq s ILE 79 Cb 0.18 -0.89 0.01 0.00 0.01 0.00 0.00 42.46 41.78 1qcq s ILE 79 CO 0.26 0.31 0.11 -0.46 0.00 0.00 0.00 174.94 175.16 1qcq n ASN 80 N 3.49 0.28 0.24 3.58 2.04 -1.08 -4.38 115.26 119.43 1qcq n ASN 80 Ca -0.20 -1.21 0.10 0.00 -0.44 0.00 0.00 54.58 52.83 1qcq n ASN 80 Cb 0.53 -0.06 0.61 0.00 -2.53 0.00 0.00 39.78 38.33 1qcq n ASN 80 CO 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 177.26 176.82 1qcq h ALA 81 N 0.38 1.31 -0.01 -2.53 0.00 -1.92 -2.68 119.26 113.82 1qcq h ALA 81 Ca -0.04 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.71 1qcq h ALA 81 Cb 0.17 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.93 1qcq h ALA 81 CO 0.05 0.22 -0.15 0.09 0.00 0.00 0.00 179.25 179.47 1qcq n ASN 82 N -3.76 1.28 0.00 0.00 4.13 -1.26 -4.94 115.26 110.72 1qcq n ASN 82 Ca -0.02 -1.17 0.00 0.00 1.68 0.00 0.00 54.58 55.07 1qcq n ASN 82 Cb 0.29 0.08 0.00 0.00 -1.54 0.00 0.00 39.78 38.61 1qcq n ASN 82 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1qcq n GLY 83 N 1.28 0.75 3.77 7.41 0.00 -1.01 -4.55 105.19 112.84 1qcq n GLY 83 Ca 0.15 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.78 1qcq n GLY 83 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1qcq s ASN 84 N -2.46 6.68 -0.12 1.61 0.01 -1.26 0.21 114.94 119.60 1qcq s ASN 84 Ca 0.00 2.32 0.03 0.00 -0.71 0.00 0.00 52.86 54.50 1qcq s ASN 84 Cb 0.00 -2.61 0.00 0.00 0.41 0.00 0.00 41.25 39.05 1qcq s ASN 84 CO 0.00 -0.57 -0.23 -0.63 -1.51 0.00 0.00 177.10 174.17 1qcq s ILE 85 N -1.39 2.09 -0.64 0.60 1.01 -1.26 -2.65 121.20 118.96 1qcq s ILE 85 Ca 0.55 -0.99 -0.21 0.00 0.00 0.00 0.00 60.65 60.00 1qcq s ILE 85 Cb -0.30 -1.81 0.09 0.00 0.01 0.00 0.00 42.46 40.44 1qcq s ILE 85 CO 0.38 0.55 0.86 0.00 0.00 0.00 0.00 174.94 176.74 1qcq s LEU 87 N 3.38 1.50 0.20 0.00 2.96 -1.26 -4.98 118.68 120.48 1qcq s LEU 87 Ca 0.18 -0.20 -0.16 0.00 -0.22 0.00 0.00 54.13 53.72 1qcq s LEU 87 Cb -0.19 -0.61 0.18 0.00 0.50 0.00 0.00 46.19 46.07 1qcq s LEU 87 CO 0.07 -0.01 1.62 -2.24 -1.32 0.00 0.00 176.35 174.48 1qcq h ASP 88 N 7.02 -0.72 0.00 3.68 2.03 -1.98 -1.81 116.42 124.63 1qcq h ASP 88 Ca -0.35 0.19 0.00 0.00 -0.73 0.00 0.00 57.03 56.14 1qcq h ASP 88 Cb 1.17 0.42 0.00 0.00 -0.83 0.00 0.00 39.33 40.09 1qcq h ASP 88 CO 0.48 -0.23 0.00 2.30 -1.03 0.00 0.00 179.24 180.75 1qcq n ILE 89 N -5.42 0.00 0.49 4.15 -5.35 -1.26 -1.21 119.36 110.76 1qcq n ILE 89 Ca 0.06 0.00 0.12 0.00 -0.27 0.00 0.00 62.75 62.66 1qcq n ILE 89 Cb 0.32 -0.64 0.19 0.00 -1.74 0.00 0.00 39.64 37.77 1qcq n ILE 89 CO 0.00 0.00 0.00 0.18 -1.76 0.00 0.00 176.55 174.97 1qcq n LEU 90 N -0.97 3.35 0.00 7.28 4.77 -0.68 -3.63 117.00 127.11 1qcq n LEU 90 Ca 0.15 -1.37 0.00 0.00 -0.03 0.00 0.00 56.01 54.77 1qcq n LEU 90 Cb 0.07 -0.19 0.00 0.00 -2.33 0.00 0.00 43.42 40.97 1qcq n LEU 90 CO 0.11 0.68 0.00 1.17 -1.33 0.00 0.00 177.39 178.03 1qcq n LYS 91 N 1.46 0.00 0.33 3.23 4.81 -0.44 -4.83 118.16 122.71 1qcq n LYS 91 Ca 0.18 0.00 0.20 0.00 -0.87 0.00 0.00 58.31 57.82 1qcq n LYS 91 Cb 0.61 0.00 1.06 0.00 0.02 0.00 0.00 35.03 36.71 1qcq n LYS 91 CO 0.00 0.00 0.00 -0.44 1.17 0.00 0.00 177.40 178.13 1qcq h ASP 92 N 0.00 0.00 -0.19 3.14 3.32 -1.79 -1.55 116.42 119.34 1qcq h ASP 92 Ca 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.04 1qcq h ASP 92 Cb 0.00 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.54 1qcq h ASP 92 CO 0.00 0.00 -0.01 0.00 -1.72 0.00 0.00 179.24 177.51 1qcq n GLN 93 N -2.96 2.39 -2.42 3.56 6.02 -0.35 -5.00 117.38 118.63 1qcq n GLN 93 Ca -0.03 -2.80 -0.34 0.00 -0.01 0.00 0.00 57.00 53.82 1qcq n GLN 93 Cb 0.16 -1.75 -0.02 0.00 1.02 0.00 0.00 30.24 29.66 1qcq n GLN 93 CO 0.00 0.00 0.00 -0.46 -1.01 0.00 0.00 177.06 175.59 1qcq s TRP 94 N -2.88 2.86 -0.27 1.08 -0.11 -0.59 -4.59 118.94 114.45 1qcq s TRP 94 Ca 0.40 1.56 -0.22 0.00 1.22 0.00 0.00 56.10 59.06 1qcq s TRP 94 Cb 0.33 -3.16 0.08 0.00 -1.50 0.00 0.00 33.47 29.22 1qcq s TRP 94 CO 0.07 -1.14 0.73 0.45 -4.62 0.00 0.00 176.95 172.44 1qcq s SER 95 N -1.91 -0.79 0.65 5.86 0.15 -1.26 -5.03 113.70 111.37 1qcq s SER 95 Ca 0.69 1.42 0.21 0.00 0.70 0.00 0.00 55.95 58.98 1qcq s SER 95 Cb -0.19 1.41 1.10 0.00 -1.71 0.00 0.00 66.02 66.62 1qcq s SER 95 CO 0.23 -0.24 1.61 -0.65 1.20 0.00 0.00 173.24 175.39 1qcq h PRO 96 N 5.55 0.00 0.00 5.44 0.11 -1.92 0.11 132.00 141.29 1qcq h PRO 96 Ca -0.29 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.82 1qcq h PRO 96 Cb 1.18 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.29 1qcq h PRO 96 CO 0.09 0.00 0.00 0.00 -0.21 0.00 0.00 178.00 177.88 1qcq h ALA 97 N 0.92 1.00 -2.30 -0.75 0.00 -1.96 -3.45 119.26 112.71 1qcq h ALA 97 Ca 0.07 0.00 -0.49 0.00 0.00 0.00 0.00 54.91 54.49 1qcq h ALA 97 Cb 1.30 0.00 0.03 0.00 0.00 0.00 0.00 17.79 19.13 1qcq h ALA 97 CO -0.00 0.00 0.13 -0.51 0.00 0.00 0.00 179.25 178.87 1qcq s LEU 98 N -4.72 3.61 0.39 0.00 1.43 0.38 -5.11 118.68 114.65 1qcq s LEU 98 Ca 0.07 0.96 0.04 0.00 -1.03 0.00 0.00 54.13 54.17 1qcq s LEU 98 Cb 0.10 -3.92 -0.06 0.00 0.03 0.00 0.00 46.19 42.35 1qcq s LEU 98 CO 0.51 -0.59 0.05 0.42 0.23 0.00 0.00 176.35 176.96 1qcq s THR 99 N -2.76 1.36 0.13 5.49 -4.23 -1.26 -4.99 115.64 109.38 1qcq s THR 99 Ca 0.48 -2.00 -0.13 0.00 -1.18 0.00 0.00 61.69 58.86 1qcq s THR 99 Cb -0.10 -2.72 -0.01 0.00 1.34 0.00 0.00 72.50 71.00 1qcq s THR 99 CO 0.45 0.00 1.55 0.25 -0.54 0.00 0.00 174.62 176.33 1qcq h LEU 100 N 1.87 0.82 -1.89 4.79 5.85 -1.99 -1.87 115.31 122.89 1qcq h LEU 100 Ca -0.41 -0.36 -0.00 0.00 0.84 0.00 0.00 57.88 57.95 1qcq h LEU 100 Cb 1.26 -0.22 -0.00 0.00 0.37 0.00 0.00 40.66 42.06 1qcq h LEU 100 CO 0.72 0.99 0.03 0.77 -0.34 0.00 0.00 178.44 180.61 1qcq h SER 101 N 0.64 0.09 0.32 1.25 4.64 -1.97 0.29 113.55 118.81 1qcq h SER 101 Ca 0.11 -0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 61.28 1qcq h SER 101 Cb 0.62 -0.02 -0.01 0.00 -0.31 0.00 0.00 62.40 62.68 1qcq h SER 101 CO 0.04 0.08 -0.60 0.50 -0.87 0.00 0.00 176.83 175.98 1qcq h LYS 102 N 0.10 0.28 -0.27 4.77 1.63 -1.83 -2.20 116.57 119.05 1qcq h LYS 102 Ca 0.03 -0.19 -0.16 0.00 -0.85 0.00 0.00 60.65 59.47 1qcq h LYS 102 Cb 0.02 0.03 -0.00 0.00 -0.60 0.00 0.00 32.23 31.67 1qcq h LYS 102 CO -0.00 0.80 -0.49 0.28 -3.45 0.00 0.00 179.45 176.58 1qcq h VAL 103 N 0.21 1.29 -0.76 2.00 2.07 0.06 -2.78 116.25 118.34 1qcq h VAL 103 Ca -0.01 -1.69 -0.05 0.00 0.82 0.00 0.00 66.70 65.78 1qcq h VAL 103 Cb 1.11 1.61 -0.03 0.00 -1.52 0.00 0.00 31.29 32.46 1qcq h VAL 103 CO 0.10 0.54 0.29 -0.07 0.02 0.00 0.00 177.57 178.45 1qcq h LEU 104 N 0.58 1.06 0.10 2.57 4.07 -0.41 -2.58 115.31 120.71 1qcq h LEU 104 Ca 0.03 -0.18 -0.00 0.00 0.08 0.00 0.00 57.88 57.80 1qcq h LEU 104 Cb 1.06 -0.28 0.00 0.00 1.08 0.00 0.00 40.66 42.52 1qcq h LEU 104 CO 0.10 0.96 -0.05 -0.07 -1.08 0.00 0.00 178.44 178.30 1qcq h LEU 105 N 1.11 -0.12 -2.20 1.67 -0.00 -1.31 -0.23 115.31 114.23 1qcq h LEU 105 Ca 0.25 -0.01 0.05 0.00 -0.00 0.00 0.00 57.88 58.17 1qcq h LEU 105 Cb 0.24 0.03 -0.01 0.00 -0.00 0.00 0.00 40.66 40.92 1qcq h LEU 105 CO -0.02 -0.06 0.16 0.28 -0.00 0.00 0.00 178.44 178.80 1qcq h SER 106 N -0.16 0.00 0.07 -0.43 0.02 -1.37 -1.09 113.55 110.59 1qcq h SER 106 Ca -0.01 0.00 -0.11 0.00 -0.84 0.00 0.00 61.79 60.83 1qcq h SER 106 Cb 0.12 0.00 0.01 0.00 0.14 0.00 0.00 62.40 62.67 1qcq h SER 106 CO 0.02 0.00 -0.47 0.40 -1.14 0.00 0.00 176.83 175.64 1qcq h ILE 107 N 0.00 1.61 -0.92 3.27 2.04 -0.98 -0.41 117.51 122.12 1qcq h ILE 107 Ca 0.08 -2.40 0.19 0.00 1.00 0.00 0.00 64.86 63.73 1qcq h ILE 107 Cb 0.40 3.20 -0.11 0.00 -0.74 0.00 0.00 36.82 39.57 1qcq h ILE 107 CO -0.00 0.66 0.49 0.00 0.00 0.00 0.00 178.15 179.30 1qcq h SER 109 N 0.61 0.54 -0.31 0.00 0.02 -1.22 -3.07 113.55 110.11 1qcq h SER 109 Ca 0.54 -0.27 -0.03 0.00 -0.84 0.00 0.00 61.79 61.19 1qcq h SER 109 Cb 0.88 -0.15 -0.02 0.00 0.14 0.00 0.00 62.40 63.24 1qcq h SER 109 CO -0.42 0.94 0.09 0.25 -1.14 0.00 0.00 176.83 176.56 1qcq h LEU 110 N 0.39 0.51 -0.75 5.07 5.85 0.44 0.39 115.31 127.22 1qcq h LEU 110 Ca 0.02 -0.07 -0.13 0.00 0.84 0.00 0.00 57.88 58.54 1qcq h LEU 110 Cb 1.00 -0.13 -0.02 0.00 0.37 0.00 0.00 40.66 41.88 1qcq h LEU 110 CO 0.09 0.52 -0.62 -0.07 -0.34 0.00 0.00 178.44 178.02 1qcq h LEU 111 N 0.55 0.05 0.08 2.25 3.38 -1.39 -1.82 115.31 118.40 1qcq h LEU 111 Ca 0.13 -0.03 -0.20 0.00 0.09 0.00 0.00 57.88 57.87 1qcq h LEU 111 Cb 0.21 -0.01 0.02 0.00 0.09 0.00 0.00 40.66 40.97 1qcq h LEU 111 CO -0.00 0.65 -0.84 0.74 0.09 0.00 0.00 178.44 179.08 1qcq h THR 112 N 0.03 1.42 -2.83 0.22 2.02 -1.24 -3.42 112.91 109.11 1qcq h THR 112 Ca -0.01 -2.33 -0.60 0.00 0.77 0.00 0.00 66.41 64.25 1qcq h THR 112 Cb 1.10 2.83 -0.40 0.00 -1.74 0.00 0.00 68.15 69.94 1qcq h THR 112 CO 0.08 0.68 -0.78 -1.81 0.37 0.00 0.00 175.52 174.06 1qcq s ASP 113 N -7.00 3.38 1.34 4.18 1.01 0.13 -4.99 116.67 114.73 1qcq s ASP 113 Ca -0.12 -2.43 -0.19 0.00 0.71 0.00 0.00 52.55 50.52 1qcq s ASP 113 Cb 0.03 -0.77 0.29 0.00 1.01 0.00 0.00 42.92 43.48 1qcq s ASP 113 CO 0.85 -0.29 0.66 0.00 0.21 0.00 0.00 175.17 176.61 1qcq n ALA 114 N 3.77 -4.01 -3.57 5.23 0.00 -0.69 -4.46 120.51 116.78 1qcq n ALA 114 Ca 0.10 -1.17 -0.29 0.00 0.00 0.00 0.00 53.44 52.08 1qcq n ALA 114 Cb 0.36 -0.10 -0.14 0.00 0.00 0.00 0.00 19.45 19.56 1qcq n ALA 114 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 1qcq s ASN 115 N -2.78 3.49 0.00 0.00 3.04 -1.26 -5.00 114.94 112.43 1qcq s ASN 115 Ca 0.51 -1.70 0.11 0.00 0.04 0.00 0.00 52.86 51.81 1qcq s ASN 115 Cb -0.09 -0.52 0.52 0.00 -1.54 0.00 0.00 41.25 39.62 1qcq s ASN 115 CO 0.43 -0.39 1.25 -0.81 -3.04 0.00 0.00 177.10 174.54 1qcq n PRO 116 N 4.71 0.12 0.00 0.43 -0.04 -1.26 -2.36 135.00 136.60 1qcq n PRO 116 Ca 0.01 0.22 0.13 0.00 -0.04 0.00 0.00 63.50 63.82 1qcq n PRO 116 Cb 0.40 -1.50 0.49 0.00 -0.04 0.00 0.00 33.50 32.85 1qcq n PRO 116 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 1qcq n ASP 117 N -1.33 0.66 -2.83 3.54 8.00 -1.26 -3.89 116.55 119.44 1qcq n ASP 117 Ca 0.04 -0.61 -0.25 0.00 0.71 0.00 0.00 54.79 54.69 1qcq n ASP 117 Cb 0.09 0.02 -0.02 0.00 -0.02 0.00 0.00 41.12 41.18 1qcq n ASP 117 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 1qcq n ASP 118 N -0.92 4.03 -4.19 -2.24 10.43 -0.99 -5.02 116.55 117.65 1qcq n ASP 118 Ca 0.12 -3.58 -0.24 0.00 2.57 0.00 0.00 54.79 53.67 1qcq n ASP 118 Cb 0.31 -0.54 -0.11 0.00 1.84 0.00 0.00 41.12 42.62 1qcq n ASP 118 CO 0.00 0.00 0.00 -0.81 -1.07 0.00 0.00 177.20 175.32 1qcq n PRO 119 N -0.25 0.05 0.18 -0.24 -0.04 -1.25 -4.57 135.00 128.88 1qcq n PRO 119 Ca 0.31 -1.38 0.13 0.00 -0.04 0.00 0.00 63.50 62.53 1qcq n PRO 119 Cb 0.51 -3.31 0.59 0.00 -0.04 0.00 0.00 33.50 31.25 1qcq n PRO 119 CO 0.00 0.00 0.00 1.25 -0.04 0.00 0.00 175.50 176.71 1qcq h LEU 120 N 20.33 0.00 -6.65 1.53 5.85 -1.74 -3.31 115.31 131.32 1qcq h LEU 120 Ca 0.09 0.00 -0.49 0.00 0.84 0.00 0.00 57.88 58.32 1qcq h LEU 120 Cb 0.89 0.00 -0.38 0.00 0.37 0.00 0.00 40.66 41.54 1qcq h LEU 120 CO 1.34 0.00 -0.76 -0.69 -0.34 0.00 0.00 178.44 177.99 1qcq s VAL 121 N -3.47 -0.11 0.34 1.05 1.01 -1.08 -4.79 120.40 113.34 1qcq s VAL 121 Ca 0.02 -0.93 0.03 0.00 0.00 0.00 0.00 61.98 61.10 1qcq s VAL 121 Cb 0.09 -0.99 0.28 0.00 0.00 0.00 0.00 36.38 35.76 1qcq s VAL 121 CO 0.39 -0.72 1.96 -0.65 0.00 0.00 0.00 175.10 176.07 1qcq h PRO 122 N 7.97 0.86 -0.10 2.72 0.11 -1.88 -1.22 132.00 140.46 1qcq h PRO 122 Ca -0.11 -0.05 -0.01 0.00 0.11 0.00 0.00 66.00 65.94 1qcq h PRO 122 Cb 1.02 -0.19 -0.00 0.00 0.11 0.00 0.00 31.00 31.93 1qcq h PRO 122 CO 0.36 0.57 0.03 1.49 -0.21 0.00 0.00 178.00 180.24 1qcq h GLU 123 N 0.88 0.16 0.00 1.05 4.81 -1.96 0.40 114.58 119.92 1qcq h GLU 123 Ca 0.31 -0.03 -0.05 0.00 -0.13 0.00 0.00 59.36 59.46 1qcq h GLU 123 Cb 0.13 -0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.48 1qcq h GLU 123 CO -0.10 0.30 -0.24 0.82 -0.73 0.00 0.00 179.01 179.06 1qcq h ILE 124 N -0.02 1.05 -0.13 2.32 2.04 -1.89 -2.00 117.51 118.88 1qcq h ILE 124 Ca 0.03 -0.86 -0.10 0.00 1.00 0.00 0.00 64.86 64.94 1qcq h ILE 124 Cb 0.21 1.48 0.00 0.00 -0.74 0.00 0.00 36.82 37.77 1qcq h ILE 124 CO -0.00 0.24 -0.30 0.00 0.00 0.00 0.00 178.15 178.08 1qcq h ALA 125 N 1.76 0.22 -0.45 1.87 0.00 -0.83 -2.09 119.26 119.74 1qcq h ALA 125 Ca -0.00 -0.41 -0.06 0.00 0.00 0.00 0.00 54.91 54.44 1qcq h ALA 125 Cb 0.46 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.20 1qcq h ALA 125 CO 0.03 0.24 0.06 1.25 0.00 0.00 0.00 179.25 180.83 1qcq h HIS 126 N 0.04 0.81 -0.54 0.00 -0.00 -0.69 -0.55 115.15 114.23 1qcq h HIS 126 Ca 0.00 -0.12 -0.02 0.00 -0.00 0.00 0.00 60.37 60.23 1qcq h HIS 126 Cb 0.90 -0.22 -0.03 0.00 -0.00 0.00 0.00 27.41 28.07 1qcq h HIS 126 CO 0.10 0.77 0.25 0.82 -0.00 0.00 0.00 177.93 179.87 1qcq h ILE 127 N 0.62 1.19 0.16 6.26 2.04 -1.43 -1.76 117.51 124.58 1qcq h ILE 127 Ca 0.14 -0.54 -0.01 0.00 1.00 0.00 0.00 64.86 65.45 1qcq h ILE 127 Cb 0.41 0.51 0.00 0.00 -0.74 0.00 0.00 36.82 36.99 1qcq h ILE 127 CO 0.01 0.22 -0.08 0.22 0.00 0.00 0.00 178.15 178.52 1qcq h TYR 128 N 0.76 -0.20 -0.22 1.37 3.20 -0.74 0.18 116.97 121.33 1qcq h TYR 128 Ca 0.19 -0.00 -0.08 0.00 3.14 0.00 0.00 58.73 61.98 1qcq h TYR 128 Cb 0.10 0.07 -0.01 0.00 1.54 0.00 0.00 36.73 38.42 1qcq h TYR 128 CO 0.01 0.01 -0.20 0.87 -1.64 0.00 0.00 178.16 177.21 1qcq h LYS 129 N -0.39 0.38 0.00 1.82 1.57 -0.89 -3.28 116.57 115.78 1qcq h LYS 129 Ca -0.02 -0.12 -0.17 0.00 -1.87 0.00 0.00 60.65 58.47 1qcq h LYS 129 Cb 0.31 -0.04 -0.03 0.00 0.08 0.00 0.00 32.23 32.55 1qcq h LYS 129 CO 0.04 0.56 -1.84 0.25 -0.57 0.00 0.00 179.45 177.89 1qcq n THR 130 N -4.18 0.65 -3.18 -0.16 -2.24 -0.68 -4.80 114.28 99.69 1qcq n THR 130 Ca -0.00 -0.50 -0.20 0.00 -2.27 0.00 0.00 64.05 61.08 1qcq n THR 130 Cb 0.35 -0.41 -0.04 0.00 -2.10 0.00 0.00 70.33 68.13 1qcq n THR 130 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1qcq n ASP 131 N -2.35 0.97 -0.32 3.42 4.64 0.62 -4.97 116.55 118.55 1qcq n ASP 131 Ca -0.16 -2.98 0.21 0.00 -1.38 0.00 0.00 54.79 50.48 1qcq n ASP 131 Cb 0.77 -0.62 0.42 0.00 -1.04 0.00 0.00 41.12 40.65 1qcq n ASP 131 CO 0.00 0.00 0.00 -0.09 -0.82 0.00 0.00 177.20 176.29 1qcq h ARG 132 N 3.27 0.10 -0.38 -0.67 9.65 -1.60 0.24 114.38 124.99 1qcq h ARG 132 Ca 0.10 -0.01 0.01 0.00 -1.10 0.00 0.00 59.98 58.98 1qcq h ARG 132 Cb 0.91 -0.02 -0.02 0.00 -1.39 0.00 0.00 29.97 29.44 1qcq h ARG 132 CO 0.52 0.07 0.23 -1.35 2.80 0.00 0.00 179.97 182.24 1qcq h PRO 133 N 0.11 0.46 -0.90 0.20 0.11 -1.92 0.30 132.00 130.36 1qcq h PRO 133 Ca 0.69 -0.03 0.05 0.00 0.11 0.00 0.00 66.00 66.82 1qcq h PRO 133 Cb 1.61 -0.10 -0.06 0.00 0.11 0.00 0.00 31.00 32.56 1qcq h PRO 133 CO -0.76 0.30 0.57 -0.22 -0.21 0.00 0.00 178.00 177.69 1qcq h LYS 134 N 0.47 1.05 -0.08 1.05 3.64 -1.30 0.17 116.57 121.57 1qcq h LYS 134 Ca 0.15 -0.06 -0.03 0.00 -1.27 0.00 0.00 60.65 59.44 1qcq h LYS 134 Cb -0.01 -0.24 -0.00 0.00 -0.41 0.00 0.00 32.23 31.57 1qcq h LYS 134 CO -0.06 0.70 -0.05 -0.92 -2.27 0.00 0.00 179.45 176.85 1qcq h TYR 135 N 1.08 0.21 -0.35 1.91 5.03 -1.05 -1.79 116.97 122.02 1qcq h TYR 135 Ca 0.37 -0.05 -0.03 0.00 2.58 0.00 0.00 58.73 61.60 1qcq h TYR 135 Cb 0.08 -0.05 -0.02 0.00 1.55 0.00 0.00 36.73 38.29 1qcq h TYR 135 CO -0.02 0.56 0.09 1.49 -1.32 0.00 0.00 178.16 178.96 1qcq h GLU 136 N -0.20 0.50 -0.38 1.82 4.81 -0.01 0.81 114.58 121.94 1qcq h GLU 136 Ca 0.02 -0.07 -0.12 0.00 -0.13 0.00 0.00 59.36 59.06 1qcq h GLU 136 Cb 0.50 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.79 1qcq h GLU 136 CO 0.01 0.46 -0.21 0.00 -0.73 0.00 0.00 179.01 178.54 1qcq h ALA 137 N 1.61 0.54 0.00 2.92 0.00 -0.60 -2.51 119.26 121.22 1qcq h ALA 137 Ca 0.12 -0.37 -0.14 0.00 0.00 0.00 0.00 54.91 54.52 1qcq h ALA 137 Cb 0.18 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1qcq h ALA 137 CO -0.01 0.51 -0.65 1.15 0.00 0.00 0.00 179.25 180.25 1qcq h THR 138 N 0.62 1.47 -0.31 0.00 2.02 -0.75 -2.74 112.91 113.21 1qcq h THR 138 Ca 0.08 -2.25 -0.07 0.00 0.77 0.00 0.00 66.41 64.95 1qcq h THR 138 Cb 0.77 2.21 -0.01 0.00 -1.74 0.00 0.00 68.15 69.39 1qcq h THR 138 CO 0.06 0.64 -0.06 0.00 0.37 0.00 0.00 175.52 176.53 1qcq h ALA 139 N 1.35 0.43 -0.43 6.16 0.00 -0.76 -2.80 119.26 123.20 1qcq h ALA 139 Ca -0.01 -0.28 -0.07 0.00 0.00 0.00 0.00 54.91 54.56 1qcq h ALA 139 Cb 1.16 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.82 1qcq h ALA 139 CO 0.09 0.24 -0.01 0.00 0.00 0.00 0.00 179.25 179.57 1qcq h ARG 140 N 0.37 0.71 0.16 0.00 3.08 -1.42 -2.22 114.38 115.06 1qcq h ARG 140 Ca 0.08 -0.18 -0.00 0.00 0.07 0.00 0.00 59.98 59.95 1qcq h ARG 140 Cb 0.54 -0.09 -0.01 0.00 0.08 0.00 0.00 29.97 30.50 1qcq h ARG 140 CO 0.03 0.73 -0.11 0.93 -1.07 0.00 0.00 179.97 180.48 1qcq h GLU 141 N 0.67 -0.26 0.00 0.04 5.08 -1.37 -2.17 114.58 116.56 1qcq h GLU 141 Ca 0.13 0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.50 1qcq h GLU 141 Cb 0.43 0.06 -0.00 0.00 0.50 0.00 0.00 28.75 29.74 1qcq h GLU 141 CO 0.02 -0.18 -0.06 -1.49 -1.00 0.00 0.00 179.01 176.30 1qcq h TRP 142 N -0.27 0.00 -0.12 4.33 4.06 -1.37 -2.14 115.95 120.44 1qcq h TRP 142 Ca -0.01 0.00 -0.05 0.00 2.06 0.00 0.00 58.89 60.89 1qcq h TRP 142 Cb 0.24 0.00 -0.00 0.00 -1.00 0.00 0.00 29.16 28.40 1qcq h TRP 142 CO -0.10 0.06 -0.11 1.15 -3.56 0.00 0.00 178.44 175.88 1qcq h THR 143 N 0.00 1.35 -0.38 1.49 2.02 -0.80 -1.74 112.91 114.85 1qcq h THR 143 Ca -0.00 -1.25 0.06 0.00 0.77 0.00 0.00 66.41 65.99 1qcq h THR 143 Cb 0.15 1.91 -0.05 0.00 -1.74 0.00 0.00 68.15 68.43 1qcq h THR 143 CO 0.01 0.36 0.08 0.11 0.37 0.00 0.00 175.52 176.44 1qcq h LYS 144 N -0.11 0.20 0.54 6.66 1.57 -0.87 -0.08 116.57 124.47 1qcq h LYS 144 Ca 0.02 -0.01 -0.03 0.00 -1.87 0.00 0.00 60.65 58.76 1qcq h LYS 144 Cb 0.62 -0.04 0.01 0.00 0.08 0.00 0.00 32.23 32.89 1qcq h LYS 144 CO 0.03 0.13 -0.26 0.87 -0.57 0.00 0.00 179.45 179.65 1qcq h LYS 145 N 0.20 -0.70 0.10 3.15 1.57 -1.49 -3.42 116.57 115.99 1qcq h LYS 145 Ca 0.18 0.05 -0.37 0.00 -1.87 0.00 0.00 60.65 58.64 1qcq h LYS 145 Cb 0.21 0.16 -0.03 0.00 0.08 0.00 0.00 32.23 32.66 1qcq h LYS 145 CO -0.24 -0.41 -2.05 0.66 -0.57 0.00 0.00 179.45 176.84 1qcq n TYR 146 N -5.27 1.07 -1.02 -1.35 4.01 -0.66 -4.59 117.16 109.35 1qcq n TYR 146 Ca -0.10 0.23 -0.23 0.00 -0.16 0.00 0.00 57.90 57.64 1qcq n TYR 146 Cb 0.31 -1.14 -0.08 0.00 -0.31 0.00 0.00 39.34 38.12 1qcq n TYR 146 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1qcq n ALA 147 N -3.06 6.26 -1.21 -0.72 0.00 -0.05 -4.85 120.51 116.89 1qcq n ALA 147 Ca -0.34 -2.39 0.00 0.00 0.00 0.00 0.00 53.44 50.71 1qcq n ALA 147 Cb 1.03 -2.82 0.00 0.00 0.00 0.00 0.00 19.45 17.66 1qcq n ALA 147 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.50 178.83