#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxs n ASP 2 N 0.00 0.23 -1.96 7.83 2.03 -1.26 -5.11 116.55 118.30 3kxs n ASP 2 Ca 0.00 0.15 -0.02 0.00 0.52 0.00 0.00 54.79 55.44 3kxs n ASP 2 Cb 0.00 -0.54 -0.02 0.00 -0.72 0.00 0.00 41.12 39.85 3kxs n ASP 2 CO 0.00 0.00 0.00 -0.38 -1.92 0.00 0.00 177.20 174.90 3kxs n ILE 3 N -2.65 -8.29 -3.61 5.18 5.41 -1.26 -5.02 119.36 109.12 3kxs n ILE 3 Ca -0.01 1.57 -0.38 0.00 1.00 0.00 0.00 62.75 64.93 3kxs n ILE 3 Cb 0.05 -4.99 -0.11 0.00 -0.71 0.00 0.00 39.64 33.88 3kxs n ILE 3 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 3kxs s ASP 4 N -0.34 5.95 0.48 4.38 2.15 -1.26 -4.99 116.67 123.04 3kxs s ASP 4 Ca -0.11 -0.02 0.14 0.00 0.43 0.00 0.00 52.55 53.00 3kxs s ASP 4 Cb 0.01 -2.10 1.13 0.00 -0.30 0.00 0.00 42.92 41.66 3kxs s ASP 4 CO 0.29 -0.04 2.09 1.55 -0.17 0.00 0.00 175.17 178.89 3kxs h PRO 5 N 8.27 0.09 0.00 4.34 0.13 -1.95 -2.21 132.00 140.67 3kxs h PRO 5 Ca -0.36 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.77 3kxs h PRO 5 Cb 1.19 -0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.30 3kxs h PRO 5 CO 0.56 0.11 0.00 1.88 -0.23 0.00 0.00 178.00 180.32 3kxs h TYR 6 N 0.10 0.00 -0.00 1.56 -1.99 -1.90 -3.37 116.97 111.36 3kxs h TYR 6 Ca 0.02 0.00 -0.00 0.00 2.00 0.00 0.00 58.73 60.75 3kxs h TYR 6 Cb 0.07 0.00 -0.00 0.00 2.00 0.00 0.00 36.73 38.80 3kxs h TYR 6 CO 0.00 0.00 0.00 -0.22 -0.00 0.00 0.00 178.16 177.94 3kxs h LYS 7 N 0.00 0.00 0.00 4.88 3.64 -1.14 0.70 116.57 124.66 3kxs h LYS 7 Ca 0.00 -0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 3kxs h LYS 7 Cb 0.63 -0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.45 3kxs h LYS 7 CO 0.00 0.20 0.00 -0.85 -2.27 0.00 0.00 179.45 176.53 3kxs n GLU 8 N -4.99 0.06 -0.42 1.90 0.28 -1.26 0.04 120.64 116.25 3kxs n GLU 8 Ca -0.08 0.49 0.09 0.00 -0.16 0.00 0.00 57.16 57.51 3kxs n GLU 8 Cb 0.12 -1.66 0.29 0.00 1.43 0.00 0.00 31.44 31.62 3kxs n GLU 8 CO 0.00 0.00 0.00 1.19 -0.16 0.00 0.00 177.13 178.16 3kxs n PHE 9 N -1.78 1.03 -2.45 -1.84 3.01 0.12 -4.97 117.46 110.58 3kxs n PHE 9 Ca 0.00 -0.57 -0.11 0.00 1.01 0.00 0.00 57.45 57.78 3kxs n PHE 9 Cb 0.06 -0.12 0.01 0.00 -0.01 0.00 0.00 39.48 39.42 3kxs n PHE 9 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3kxs n GLY 10 N 1.02 -0.01 0.91 1.37 0.00 0.11 -5.03 105.19 103.56 3kxs n GLY 10 Ca 0.22 -0.36 -0.05 0.00 0.00 0.00 0.00 46.02 45.82 3kxs n GLY 10 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kxs n ALA 11 N -2.17 0.16 -2.96 4.61 0.00 -0.49 -4.99 120.51 114.68 3kxs n ALA 11 Ca -0.09 -0.54 -0.09 0.00 0.00 0.00 0.00 53.44 52.71 3kxs n ALA 11 Cb 0.58 0.44 -0.06 0.00 0.00 0.00 0.00 19.45 20.41 3kxs n ALA 11 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 3kxs s THR 12 N -2.40 0.04 -1.94 0.00 -4.23 -1.26 -2.62 115.64 103.23 3kxs s THR 12 Ca 0.11 -1.26 0.22 0.00 -1.18 0.00 0.00 61.69 59.58 3kxs s THR 12 Cb 0.00 -1.88 0.59 0.00 1.34 0.00 0.00 72.50 72.56 3kxs s THR 12 CO 0.08 -0.18 1.68 0.55 -0.54 0.00 0.00 174.62 176.21 3kxs n VAL 13 N -0.29 0.04 -0.08 2.29 3.14 -1.26 -2.50 118.33 119.67 3kxs n VAL 13 Ca -0.06 0.01 -0.15 0.00 -2.96 0.00 0.00 64.34 61.18 3kxs n VAL 13 Cb 0.63 -0.67 -0.11 0.00 -1.06 0.00 0.00 33.84 32.63 3kxs n VAL 13 CO 0.00 0.00 0.00 -0.33 -6.46 0.00 0.00 176.83 170.04 3kxs h GLU 14 N 0.00 0.00 -0.93 1.45 3.07 -1.99 -2.90 114.58 113.27 3kxs h GLU 14 Ca 0.00 0.00 0.27 0.00 -0.50 0.00 0.00 59.36 59.13 3kxs h GLU 14 Cb 0.02 0.00 -0.15 0.00 -0.84 0.00 0.00 28.75 27.78 3kxs h GLU 14 CO 0.00 0.84 0.37 1.25 -1.40 0.00 0.00 179.01 180.07 3kxs h LEU 15 N -1.00 0.20 0.00 1.33 5.85 -1.89 -1.17 115.31 118.63 3kxs h LEU 15 Ca -0.13 0.20 -0.17 0.00 0.84 0.00 0.00 57.88 58.62 3kxs h LEU 15 Cb 0.99 0.22 -0.03 0.00 0.37 0.00 0.00 40.66 42.21 3kxs h LEU 15 CO -0.08 -0.15 -0.92 -0.07 -0.34 0.00 0.00 178.44 176.88 3kxs h LEU 16 N 0.26 0.00 -1.41 2.25 4.07 -1.64 -3.32 115.31 115.51 3kxs h LEU 16 Ca 0.63 0.00 -0.05 0.00 0.08 0.00 0.00 57.88 58.54 3kxs h LEU 16 Cb 1.33 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 43.07 3kxs h LEU 16 CO -0.64 0.75 -0.24 0.77 -1.08 0.00 0.00 178.44 178.00 3kxs h SER 17 N 0.00 0.00 -0.17 -0.43 4.64 -0.99 -2.95 113.55 113.65 3kxs h SER 17 Ca -0.05 0.00 0.05 0.00 -0.47 0.00 0.00 61.79 61.32 3kxs h SER 17 Cb 1.62 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.70 3kxs h SER 17 CO 0.09 0.24 0.25 -0.26 -0.87 0.00 0.00 176.83 176.28 3kxs h PHE 18 N 0.00 0.00 -3.79 4.77 0.04 -1.64 -3.43 116.94 112.89 3kxs h PHE 18 Ca -0.00 0.00 -0.48 0.00 2.80 0.00 0.00 57.97 60.28 3kxs h PHE 18 Cb 0.60 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 38.73 3kxs h PHE 18 CO 0.00 0.00 0.34 -0.51 -0.60 0.00 0.00 178.31 177.54 3kxs s LEU 19 N -7.05 4.54 0.41 1.54 1.43 -1.12 -4.95 118.68 113.47 3kxs s LEU 19 Ca -0.04 1.90 -0.24 0.00 -1.03 0.00 0.00 54.13 54.72 3kxs s LEU 19 Cb 0.14 -3.74 -0.09 0.00 0.03 0.00 0.00 46.19 42.53 3kxs s LEU 19 CO 0.48 0.08 1.10 -2.16 0.23 0.00 0.00 176.35 176.08 3kxs s PRO 20 N -1.48 4.07 0.33 1.29 0.04 -1.26 -4.93 135.00 133.06 3kxs s PRO 20 Ca 0.44 1.64 0.11 0.00 0.04 0.00 0.00 61.00 63.23 3kxs s PRO 20 Cb -0.23 -2.56 0.96 0.00 0.04 0.00 0.00 34.50 32.71 3kxs s PRO 20 CO 0.29 -0.25 1.68 0.77 0.04 0.00 0.00 177.00 179.54 3kxs h SER 21 N 2.47 0.50 0.76 6.66 0.02 -1.95 0.15 113.55 122.16 3kxs h SER 21 Ca -0.49 0.17 -0.01 0.00 -0.84 0.00 0.00 61.79 60.63 3kxs h SER 21 Cb 1.23 0.12 -0.00 0.00 0.14 0.00 0.00 62.40 63.88 3kxs h SER 21 CO 0.62 -0.05 -0.06 -2.24 -1.14 0.00 0.00 176.83 173.96 3kxs h ASP 22 N 0.40 0.00 0.92 3.07 3.04 -2.01 -3.22 116.42 118.62 3kxs h ASP 22 Ca 0.68 0.00 -0.04 0.00 -3.24 0.00 0.00 57.03 54.43 3kxs h ASP 22 Cb 1.43 0.00 -0.01 0.00 -1.04 0.00 0.00 39.33 39.72 3kxs h ASP 22 CO -0.57 0.06 -0.18 0.15 -2.04 0.00 0.00 179.24 176.66 3kxs h PHE 23 N 0.00 0.00 -3.17 4.15 3.57 -1.06 -3.44 116.94 116.98 3kxs h PHE 23 Ca -0.00 0.00 -0.59 0.00 3.53 0.00 0.00 57.97 60.91 3kxs h PHE 23 Cb 0.46 0.00 -0.06 0.00 2.79 0.00 0.00 35.95 39.14 3kxs h PHE 23 CO 0.00 0.18 -0.14 -0.06 -2.23 0.00 0.00 178.31 176.06 3kxs s PHE 24 N -3.68 3.68 0.95 0.41 0.08 -1.22 -5.06 117.98 113.14 3kxs s PHE 24 Ca 0.01 1.03 -0.11 0.00 0.12 0.00 0.00 56.93 57.98 3kxs s PHE 24 Cb 0.10 -2.43 0.17 0.00 -0.57 0.00 0.00 43.02 40.29 3kxs s PHE 24 CO 0.62 0.47 1.11 -1.25 -0.10 0.00 0.00 175.22 176.07 3kxs s PRO 25 N -0.50 0.72 1.16 0.24 0.04 -1.26 -4.97 135.00 130.43 3kxs s PRO 25 Ca 0.26 1.32 -0.17 0.00 0.04 0.00 0.00 61.00 62.44 3kxs s PRO 25 Cb -0.17 -1.71 0.18 0.00 0.04 0.00 0.00 34.50 32.85 3kxs s PRO 25 CO 0.14 -2.76 0.33 -1.13 0.04 0.00 0.00 177.00 173.62 3kxs n SER 26 N -4.30 -2.53 -0.06 6.66 3.41 -1.26 -4.75 113.62 110.79 3kxs n SER 26 Ca 0.09 -0.26 -0.15 0.00 -0.26 0.00 0.00 58.87 58.30 3kxs n SER 26 Cb 0.53 -0.99 -0.07 0.00 -0.26 0.00 0.00 64.21 63.42 3kxs n SER 26 CO 0.00 0.00 0.00 0.58 -0.16 0.00 0.00 175.04 175.46 3kxs h VAL 27 N -2.46 1.34 -0.88 -3.33 2.07 -1.93 -2.36 116.25 108.69 3kxs h VAL 27 Ca -0.51 -1.64 0.17 0.00 0.82 0.00 0.00 66.70 65.54 3kxs h VAL 27 Cb 1.28 1.92 -0.17 0.00 -1.52 0.00 0.00 31.29 32.80 3kxs h VAL 27 CO 0.37 0.50 -0.23 -1.14 0.02 0.00 0.00 177.57 177.09 3kxs n ARG 28 N -4.26 -0.09 0.05 1.57 3.00 -1.26 -0.72 116.66 114.94 3kxs n ARG 28 Ca -0.06 1.38 -0.15 0.00 -0.00 0.00 0.00 57.85 59.02 3kxs n ARG 28 Cb 0.53 -2.05 -0.14 0.00 0.00 0.00 0.00 32.46 30.80 3kxs n ARG 28 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.63 177.19 3kxs h ASP 29 N 0.00 0.28 -0.86 6.15 3.32 -1.88 -2.39 116.42 121.04 3kxs h ASP 29 Ca 0.41 -0.41 0.04 0.00 0.02 0.00 0.00 57.03 57.10 3kxs h ASP 29 Cb 0.64 -0.09 -0.05 0.00 0.22 0.00 0.00 39.33 40.04 3kxs h ASP 29 CO -0.91 1.34 0.55 -0.07 -1.72 0.00 0.00 179.24 178.44 3kxs h LEU 30 N 0.05 0.90 -0.84 1.55 3.38 -0.82 -1.60 115.31 117.93 3kxs h LEU 30 Ca -0.23 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.68 3kxs h LEU 30 Cb 1.99 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 42.52 3kxs h LEU 30 CO 0.14 0.60 0.17 -0.07 0.09 0.00 0.00 178.44 179.38 3kxs h LEU 31 N 1.04 0.98 -0.45 1.67 3.38 -0.86 -1.98 115.31 119.09 3kxs h LEU 31 Ca 0.35 -0.19 -0.04 0.00 0.09 0.00 0.00 57.88 58.09 3kxs h LEU 31 Cb 0.06 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.53 3kxs h LEU 31 CO -0.13 0.93 0.11 0.44 0.09 0.00 0.00 178.44 179.88 3kxs h ASP 32 N 0.99 0.69 -0.47 -0.43 3.32 -1.00 -1.12 116.42 118.40 3kxs h ASP 32 Ca 0.21 -0.23 -0.00 0.00 0.02 0.00 0.00 57.03 57.03 3kxs h ASP 32 Cb 0.33 -0.18 -0.02 0.00 0.22 0.00 0.00 39.33 39.68 3kxs h ASP 32 CO -0.00 0.74 0.28 0.74 -1.72 0.00 0.00 179.24 179.28 3kxs h THR 33 N 0.60 1.15 -0.02 0.35 2.02 -1.20 0.52 112.91 116.33 3kxs h THR 33 Ca 0.14 -0.34 -0.00 0.00 0.77 0.00 0.00 66.41 66.98 3kxs h THR 33 Cb 0.32 0.53 -0.00 0.00 -1.74 0.00 0.00 68.15 67.26 3kxs h THR 33 CO 0.00 0.15 0.01 0.00 0.37 0.00 0.00 175.52 176.05 3kxs h ALA 34 N 1.13 0.02 -0.26 6.16 0.00 -1.19 0.16 119.26 125.28 3kxs h ALA 34 Ca 0.17 -0.03 0.03 0.00 0.00 0.00 0.00 54.91 55.08 3kxs h ALA 34 Cb 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 17.79 17.74 3kxs h ALA 34 CO -0.03 -0.45 -0.31 0.00 0.00 0.00 0.00 179.25 178.46 3kxs h ALA 35 N 0.95 -0.54 -0.78 0.00 0.00 -1.06 0.44 119.26 118.26 3kxs h ALA 35 Ca 0.01 0.00 0.13 0.00 0.00 0.00 0.00 54.91 55.05 3kxs h ALA 35 Cb 0.06 0.97 -0.05 0.00 0.00 0.00 0.00 17.79 18.76 3kxs h ALA 35 CO -0.00 -0.70 0.51 0.00 0.00 0.00 0.00 179.25 179.06 3kxs h ALA 36 N -0.56 1.92 0.00 0.00 0.00 -0.78 -1.02 119.26 118.83 3kxs h ALA 36 Ca 0.04 0.00 -0.35 0.00 0.00 0.00 0.00 54.91 54.60 3kxs h ALA 36 Cb 0.32 -0.11 -0.06 0.00 0.00 0.00 0.00 17.79 17.94 3kxs h ALA 36 CO -0.35 -0.12 -2.22 1.28 0.00 0.00 0.00 179.25 177.84 3kxs n LEU 37 N -4.51 0.31 -0.14 0.00 4.77 0.03 -4.75 117.00 112.72 3kxs n LEU 37 Ca 0.14 0.10 0.01 0.00 -0.03 0.00 0.00 56.01 56.23 3kxs n LEU 37 Cb 0.43 0.37 0.01 0.00 -2.33 0.00 0.00 43.42 41.90 3kxs n LEU 37 CO 0.32 0.49 0.30 -1.22 -1.33 0.00 0.00 177.39 175.94 3kxs n TYR 38 N -2.84 0.00 -0.24 -1.77 4.01 0.15 -4.89 117.16 111.58 3kxs n TYR 38 Ca -0.29 -0.11 -0.02 0.00 -0.16 0.00 0.00 57.90 57.32 3kxs n TYR 38 Cb 1.13 -0.03 0.05 0.00 -0.31 0.00 0.00 39.34 40.18 3kxs n TYR 38 CO 0.00 0.00 0.00 -0.09 -0.46 0.00 0.00 176.86 176.31 3kxs h ARG 39 N 0.00 -0.07 -0.10 -0.72 2.43 -0.78 0.08 114.38 115.23 3kxs h ARG 39 Ca 0.00 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.17 3kxs h ARG 39 Cb 1.05 0.01 -0.00 0.00 -0.42 0.00 0.00 29.97 30.62 3kxs h ARG 39 CO 0.00 -0.04 0.03 -0.44 -1.51 0.00 0.00 179.97 178.00 3kxs h ASP 40 N -0.07 0.14 -0.81 -3.80 3.32 -1.90 -0.94 116.42 112.36 3kxs h ASP 40 Ca 0.30 -0.22 -0.01 0.00 0.02 0.00 0.00 57.03 57.13 3kxs h ASP 40 Cb 0.55 -0.04 -0.04 0.00 0.22 0.00 0.00 39.33 40.02 3kxs h ASP 40 CO -0.74 0.32 0.49 0.00 -1.72 0.00 0.00 179.24 177.60 3kxs h ALA 41 N 0.83 1.32 -0.05 3.45 0.00 -1.86 -1.46 119.26 121.50 3kxs h ALA 41 Ca 0.03 -0.09 -0.08 0.00 0.00 0.00 0.00 54.91 54.77 3kxs h ALA 41 Cb 0.23 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 3kxs h ALA 41 CO -0.00 0.58 -0.33 -0.07 0.00 0.00 0.00 179.25 179.43 3kxs h LEU 42 N 1.13 0.09 -0.73 0.00 3.38 -0.54 -2.65 115.31 115.99 3kxs h LEU 42 Ca 0.29 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.23 3kxs h LEU 42 Cb -0.04 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 40.68 3kxs h LEU 42 CO -0.05 0.42 -0.16 -0.62 0.09 0.00 0.00 178.44 178.11 3kxs n GLU 43 N -4.13 1.20 -2.51 1.13 1.02 -0.40 -4.95 120.64 112.01 3kxs n GLU 43 Ca -0.02 -0.73 -0.33 0.00 -0.02 0.00 0.00 57.16 56.07 3kxs n GLU 43 Cb 0.39 -1.48 -0.04 0.00 -0.02 0.00 0.00 31.44 30.28 3kxs n GLU 43 CO 0.00 0.00 0.00 -1.54 1.18 0.00 0.00 177.13 176.77 3kxs s SER 44 N -2.30 6.62 0.00 1.62 1.04 -0.58 -4.93 113.70 115.17 3kxs s SER 44 Ca 0.29 1.66 0.04 0.00 0.48 0.00 0.00 55.95 58.42 3kxs s SER 44 Cb 0.20 -2.52 0.22 0.00 0.10 0.00 0.00 66.02 64.02 3kxs s SER 44 CO 0.45 -0.59 0.97 -0.81 0.98 0.00 0.00 173.24 174.24 3kxs n PRO 45 N -1.29 0.81 -4.18 4.02 -0.04 -1.26 -4.74 135.00 128.32 3kxs n PRO 45 Ca 0.07 0.00 -0.35 0.00 -0.04 0.00 0.00 63.50 63.18 3kxs n PRO 45 Cb 0.54 -1.07 -0.08 0.00 -0.04 0.00 0.00 33.50 32.85 3kxs n PRO 45 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 3kxs s GLU 46 N -2.00 3.11 0.17 0.54 2.02 -1.26 -5.05 118.70 116.23 3kxs s GLU 46 Ca 0.06 -0.36 -0.30 0.00 0.02 0.00 0.00 54.97 54.38 3kxs s GLU 46 Cb 0.03 -2.90 -0.09 0.00 0.10 0.00 0.00 34.13 31.27 3kxs s GLU 46 CO 0.04 0.71 1.34 -1.01 0.02 0.00 0.00 175.26 176.36 3kxs s HIS 47 N -1.00 3.24 -0.20 1.61 3.76 -1.26 -4.88 115.29 116.56 3kxs s HIS 47 Ca 0.16 1.13 0.15 0.00 -0.15 0.00 0.00 55.06 56.35 3kxs s HIS 47 Cb -0.12 -3.64 -0.23 0.00 1.11 0.00 0.00 32.58 29.71 3kxs s HIS 47 CO 0.06 -2.06 0.02 0.00 -0.85 0.00 0.00 174.74 171.91 3kxs s SER 49 N -5.52 -0.17 0.37 0.00 1.04 -1.26 -4.97 113.70 103.18 3kxs s SER 49 Ca -0.13 -0.37 0.05 0.00 0.48 0.00 0.00 55.95 55.98 3kxs s SER 49 Cb 0.06 0.46 0.74 0.00 0.10 0.00 0.00 66.02 67.38 3kxs s SER 49 CO 0.76 -0.84 1.98 -0.65 0.98 0.00 0.00 173.24 175.46 3kxs h PRO 50 N 2.00 0.73 -0.95 4.02 0.11 -2.00 -0.91 132.00 135.00 3kxs h PRO 50 Ca -0.24 -0.04 0.04 0.00 0.11 0.00 0.00 66.00 65.86 3kxs h PRO 50 Cb 1.23 -0.16 -0.06 0.00 0.11 0.00 0.00 31.00 32.12 3kxs h PRO 50 CO 0.26 0.48 0.62 0.45 -0.21 0.00 0.00 178.00 179.61 3kxs h HIS 51 N 0.75 1.16 -0.05 0.65 3.86 -1.97 -1.99 115.15 117.57 3kxs h HIS 51 Ca 0.28 0.03 -0.02 0.00 -1.16 0.00 0.00 60.37 59.50 3kxs h HIS 51 Cb 0.15 -0.39 -0.00 0.00 1.06 0.00 0.00 27.41 28.23 3kxs h HIS 51 CO -0.00 0.66 -0.04 0.45 0.86 0.00 0.00 177.93 179.86 3kxs h HIS 52 N 1.19 0.14 -0.80 2.45 3.86 -1.56 0.17 115.15 120.60 3kxs h HIS 52 Ca 0.38 -0.04 0.17 0.00 -1.16 0.00 0.00 60.37 59.72 3kxs h HIS 52 Cb 0.03 -0.03 -0.11 0.00 1.06 0.00 0.00 27.41 28.37 3kxs h HIS 52 CO -0.00 0.55 0.30 1.15 0.86 0.00 0.00 177.93 180.79 3kxs h THR 53 N -0.32 0.57 -0.16 2.45 2.02 -1.36 -0.24 112.91 115.87 3kxs h THR 53 Ca 0.01 -0.14 -0.20 0.00 0.77 0.00 0.00 66.41 66.86 3kxs h THR 53 Cb 0.53 0.14 0.00 0.00 -1.74 0.00 0.00 68.15 67.08 3kxs h THR 53 CO 0.01 0.07 -0.69 0.00 0.37 0.00 0.00 175.52 175.28 3kxs h ALA 54 N 1.61 0.48 -0.72 6.16 0.00 -1.14 -2.79 119.26 122.87 3kxs h ALA 54 Ca 0.46 -0.57 -0.03 0.00 0.00 0.00 0.00 54.91 54.77 3kxs h ALA 54 Cb 0.78 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.48 3kxs h ALA 54 CO -0.47 0.71 0.33 1.25 0.00 0.00 0.00 179.25 181.06 3kxs h LEU 55 N 0.47 0.96 -0.51 0.00 5.85 -0.33 -1.34 115.31 120.40 3kxs h LEU 55 Ca -0.03 -0.15 -0.00 0.00 0.84 0.00 0.00 57.88 58.54 3kxs h LEU 55 Cb 1.28 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 42.04 3kxs h LEU 55 CO 0.13 0.84 0.30 0.03 -0.34 0.00 0.00 178.44 179.40 3kxs h ARG 56 N 1.01 0.70 -0.29 1.25 3.08 -0.97 -1.60 114.38 117.57 3kxs h ARG 56 Ca 0.24 -0.07 -0.05 0.00 0.07 0.00 0.00 59.98 60.18 3kxs h ARG 56 Cb 0.15 -0.14 -0.01 0.00 0.08 0.00 0.00 29.97 30.04 3kxs h ARG 56 CO -0.03 0.52 -0.01 1.96 -1.07 0.00 0.00 179.97 181.34 3kxs h GLN 57 N 0.69 0.52 -0.54 0.04 1.08 -1.21 -2.55 115.11 113.13 3kxs h GLN 57 Ca 0.18 -0.17 0.08 0.00 -1.45 0.00 0.00 58.65 57.30 3kxs h GLN 57 Cb 0.01 -0.04 -0.07 0.00 -0.05 0.00 0.00 27.48 27.33 3kxs h GLN 57 CO -0.03 0.68 0.17 0.00 -0.95 0.00 0.00 178.83 178.70 3kxs h ALA 58 N 0.82 0.67 -0.62 3.87 0.00 -1.07 0.34 119.26 123.27 3kxs h ALA 58 Ca 0.08 0.08 -0.06 0.00 0.00 0.00 0.00 54.91 55.01 3kxs h ALA 58 Cb 0.45 0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.30 3kxs h ALA 58 CO 0.02 -0.23 0.15 0.82 0.00 0.00 0.00 179.25 180.00 3kxs h ILE 59 N 0.34 1.25 -0.18 0.00 2.04 -1.24 0.10 117.51 119.82 3kxs h ILE 59 Ca 0.27 -0.93 -0.15 0.00 1.00 0.00 0.00 64.86 65.05 3kxs h ILE 59 Cb 0.33 0.67 -0.01 0.00 -0.74 0.00 0.00 36.82 37.07 3kxs h ILE 59 CO -0.30 0.35 -0.53 -0.07 0.00 0.00 0.00 178.15 177.60 3kxs h LEU 60 N 0.91 0.58 -0.15 1.44 3.38 -0.96 -2.51 115.31 118.00 3kxs h LEU 60 Ca 0.19 -0.30 -0.01 0.00 0.09 0.00 0.00 57.88 57.85 3kxs h LEU 60 Cb 0.36 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.94 3kxs h LEU 60 CO 0.00 1.00 0.05 0.00 0.09 0.00 0.00 178.44 179.58 3kxs h TRP 62 N 0.06 0.33 -0.78 0.00 2.91 -0.85 0.84 115.95 118.47 3kxs h TRP 62 Ca 0.05 0.04 0.12 0.00 1.13 0.00 0.00 58.89 60.22 3kxs h TRP 62 Cb 0.22 -0.04 -0.05 0.00 -0.51 0.00 0.00 29.16 28.78 3kxs h TRP 62 CO -0.00 -0.03 0.51 0.78 -1.03 0.00 0.00 178.44 178.67 3kxs h GLY 63 N 0.32 0.95 1.56 2.65 0.00 -0.95 -2.16 103.07 105.45 3kxs h GLY 63 Ca 0.39 -0.26 -0.26 0.00 0.00 0.00 0.00 47.33 47.21 3kxs h GLY 63 CO -0.45 0.13 -1.11 -0.55 0.00 0.00 0.00 176.54 174.55 3kxs h ASP 64 N 0.62 0.51 -0.85 0.19 3.32 -0.30 -2.60 116.42 117.31 3kxs h ASP 64 Ca 0.37 -0.48 0.09 0.00 0.02 0.00 0.00 57.03 57.04 3kxs h ASP 64 Cb 0.59 -0.16 -0.07 0.00 0.22 0.00 0.00 39.33 39.90 3kxs h ASP 64 CO -0.14 1.32 0.50 -0.07 -1.72 0.00 0.00 179.24 179.13 3kxs h LEU 65 N 0.16 0.73 -0.23 1.55 3.38 -0.80 0.27 115.31 120.37 3kxs h LEU 65 Ca -0.12 0.04 -0.21 0.00 0.09 0.00 0.00 57.88 57.69 3kxs h LEU 65 Cb 1.79 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 42.43 3kxs h LEU 65 CO 0.19 0.42 -0.92 0.24 0.09 0.00 0.00 178.44 178.46 3kxs h MET 66 N 0.84 0.19 -0.30 1.13 2.86 -1.42 0.83 114.93 119.06 3kxs h MET 66 Ca 0.41 -0.23 -0.00 0.00 -2.06 0.00 0.00 59.70 57.82 3kxs h MET 66 Cb 0.36 0.07 -0.01 0.00 0.06 0.00 0.00 31.60 32.07 3kxs h MET 66 CO -0.24 0.98 0.18 1.15 1.06 0.00 0.00 176.91 180.04 3kxs h THR 67 N 0.10 1.11 -0.13 2.22 2.02 -1.04 0.35 112.91 117.54 3kxs h THR 67 Ca -0.05 -0.26 -0.12 0.00 0.77 0.00 0.00 66.41 66.76 3kxs h THR 67 Cb 1.56 0.73 0.00 0.00 -1.74 0.00 0.00 68.15 68.71 3kxs h THR 67 CO 0.14 0.11 -0.38 0.25 0.37 0.00 0.00 175.52 176.00 3kxs h LEU 68 N 0.39 0.55 0.04 2.58 5.85 -0.71 0.70 115.31 124.71 3kxs h LEU 68 Ca 0.11 -0.60 0.02 0.00 0.84 0.00 0.00 57.88 58.25 3kxs h LEU 68 Cb 0.01 -0.16 -0.03 0.00 0.37 0.00 0.00 40.66 40.85 3kxs h LEU 68 CO -0.02 1.06 -0.19 0.00 -0.34 0.00 0.00 178.44 178.95 3kxs h ALA 69 N 0.51 -0.26 -0.25 1.25 0.00 0.70 0.39 119.26 121.59 3kxs h ALA 69 Ca -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 3kxs h ALA 69 Cb 1.00 0.32 -0.01 0.00 0.00 0.00 0.00 17.79 19.10 3kxs h ALA 69 CO 0.08 -0.69 0.13 1.15 0.00 0.00 0.00 179.25 179.92 3kxs h THR 70 N -0.33 1.13 -0.85 0.00 2.02 -0.30 -1.40 112.91 113.19 3kxs h THR 70 Ca 0.05 -0.36 0.06 0.00 0.77 0.00 0.00 66.41 66.92 3kxs h THR 70 Cb 0.38 0.91 -0.06 0.00 -1.74 0.00 0.00 68.15 67.64 3kxs h THR 70 CO -0.15 0.13 0.53 -0.25 0.37 0.00 0.00 175.52 176.15 3kxs h TRP 71 N 0.29 0.97 0.81 3.16 7.01 -0.58 -1.65 115.95 125.95 3kxs h TRP 71 Ca 0.09 0.03 -0.04 0.00 2.11 0.00 0.00 58.89 61.08 3kxs h TRP 71 Cb 0.09 -0.31 0.01 0.00 -2.10 0.00 0.00 29.16 26.85 3kxs h TRP 71 CO -0.03 0.49 -0.39 0.28 -2.79 0.00 0.00 178.44 176.00 3kxs h VAL 72 N 0.95 0.00 0.00 2.65 2.07 -0.42 -2.63 116.25 118.87 3kxs h VAL 72 Ca 0.37 -0.19 0.00 0.00 0.82 0.00 0.00 66.70 67.70 3kxs h VAL 72 Cb 0.18 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 29.95 3kxs h VAL 72 CO -0.18 0.00 0.00 0.61 0.02 0.00 0.00 177.57 178.02 3kxs n GLY 73 N -1.00 -0.19 0.00 2.17 0.00 -0.57 -1.98 105.19 103.61 3kxs n GLY 73 Ca -0.13 -0.01 0.01 0.00 0.00 0.00 0.00 46.02 45.89 3kxs n GLY 73 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 3kxs n THR 74 N -0.62 0.00 -1.42 2.61 -1.04 -0.64 -4.64 114.28 108.53 3kxs n THR 74 Ca 0.01 -0.32 0.07 0.00 -2.04 0.00 0.00 64.05 61.77 3kxs n THR 74 Cb 0.00 0.82 0.11 0.00 -1.82 0.00 0.00 70.33 69.45 3kxs n THR 74 CO 0.00 0.00 0.00 0.59 -0.64 0.00 0.00 175.07 175.02 3kxs n ASN 75 N -1.22 1.64 -4.18 8.00 3.02 -0.84 -4.93 115.26 116.76 3kxs n ASN 75 Ca 0.00 -2.87 -0.29 0.00 -0.03 0.00 0.00 54.58 51.40 3kxs n ASN 75 Cb 0.04 -0.38 -0.16 0.00 -0.61 0.00 0.00 39.78 38.67 3kxs n ASN 75 CO 0.00 0.00 0.00 -1.48 -2.62 0.00 0.00 177.26 173.16 3kxs s LEU 76 N -2.09 1.97 0.65 3.41 2.34 -1.11 -5.05 118.68 118.80 3kxs s LEU 76 Ca 0.25 -0.43 -0.04 0.00 0.06 0.00 0.00 54.13 53.97 3kxs s LEU 76 Cb 0.23 -1.15 0.05 0.00 -0.56 0.00 0.00 46.19 44.75 3kxs s LEU 76 CO 0.00 0.18 0.93 -1.61 -1.06 0.00 0.00 176.35 174.78 3kxs s GLU 77 N 0.06 2.35 0.00 1.48 0.41 -1.26 -4.74 118.70 116.99 3kxs s GLU 77 Ca -0.07 -0.43 0.00 0.00 -0.41 0.00 0.00 54.97 54.07 3kxs s GLU 77 Cb -0.13 -2.28 0.00 0.00 -1.78 0.00 0.00 34.13 29.93 3kxs s GLU 77 CO 0.04 -1.03 0.00 -0.25 -0.49 0.00 0.00 175.26 173.52 3kxs n ASP 78 N -2.71 0.00 0.00 -0.19 10.43 -1.26 -4.45 116.55 118.37 3kxs n ASP 78 Ca 0.08 0.00 0.00 0.00 2.57 0.00 0.00 54.79 57.44 3kxs n ASP 78 Cb 0.60 0.00 0.00 0.00 1.84 0.00 0.00 41.12 43.56 3kxs n ASP 78 CO 0.00 0.00 0.00 -2.65 -1.07 0.00 0.00 177.20 173.48 3kxs n PRO 79 N -0.31 0.00 -0.98 -0.24 -0.02 -1.26 -1.21 135.00 130.97 3kxs n PRO 79 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.48 3kxs n PRO 79 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 33.48 3kxs n PRO 79 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kxs n ALA 80 N 0.00 0.00 -0.42 3.55 0.00 -1.26 -5.01 120.51 117.37 3kxs n ALA 80 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3kxs n ALA 80 Cb 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 19.45 19.13 3kxs n ALA 80 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 3kxs n SER 81 N 1.26 0.00 -0.06 0.00 2.88 -0.35 -4.30 113.62 113.06 3kxs n SER 81 Ca 0.00 0.11 -0.01 0.00 -1.33 0.00 0.00 58.87 57.64 3kxs n SER 81 Cb 0.17 -0.29 -0.01 0.00 -0.75 0.00 0.00 64.21 63.33 3kxs n SER 81 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 3kxs n ARG 82 N -1.82 -0.05 -0.25 -1.46 1.74 -1.26 0.70 116.66 114.26 3kxs n ARG 82 Ca 0.00 0.22 -0.03 0.00 -0.77 0.00 0.00 57.85 57.27 3kxs n ARG 82 Cb 0.00 -0.32 -0.01 0.00 -1.02 0.00 0.00 32.46 31.11 3kxs n ARG 82 CO 0.00 0.00 0.00 -0.40 -1.52 0.00 0.00 177.63 175.71 3kxs n ASP 83 N -4.19 -0.50 0.19 0.55 5.68 -1.26 -3.40 116.55 113.62 3kxs n ASP 83 Ca 0.01 1.09 0.00 0.00 -0.50 0.00 0.00 54.79 55.38 3kxs n ASP 83 Cb 0.04 -0.21 0.00 0.00 -1.14 0.00 0.00 41.12 39.82 3kxs n ASP 83 CO 0.00 0.00 0.00 -0.11 -1.33 0.00 0.00 177.20 175.76 3kxs n LEU 84 N -4.86 0.00 0.00 -2.12 0.00 3.37 -2.71 117.00 110.68 3kxs n LEU 84 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 56.01 56.05 3kxs n LEU 84 Cb 0.21 0.00 0.00 0.00 0.00 0.00 0.00 43.42 43.63 3kxs n LEU 84 CO -0.09 0.00 0.00 0.52 0.00 0.00 0.00 177.39 177.82 3kxs n VAL 85 N 0.00 0.00 -0.21 1.96 0.31 -1.23 -0.83 118.33 118.33 3kxs n VAL 85 Ca 0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 64.34 64.27 3kxs n VAL 85 Cb 0.00 0.00 -0.05 0.00 -0.91 0.00 0.00 33.84 32.88 3kxs n VAL 85 CO 0.00 0.00 0.00 0.52 -1.32 0.00 0.00 176.83 176.03 3kxs n VAL 86 N 0.00 -0.34 -0.13 2.52 0.31 -1.22 0.52 118.33 119.98 3kxs n VAL 86 Ca 0.00 1.24 -0.12 0.00 -0.01 0.00 0.00 64.34 65.45 3kxs n VAL 86 Cb 0.00 -1.53 -0.02 0.00 -0.91 0.00 0.00 33.84 31.38 3kxs n VAL 86 CO 0.00 0.00 0.00 0.28 -1.32 0.00 0.00 176.83 175.79 3kxs h SER 87 N 0.00 0.87 -0.43 4.52 0.02 -0.77 -1.18 113.55 116.58 3kxs h SER 87 Ca 0.08 -0.42 -0.01 0.00 -0.84 0.00 0.00 61.79 60.60 3kxs h SER 87 Cb 0.21 -0.24 -0.02 0.00 0.14 0.00 0.00 62.40 62.49 3kxs h SER 87 CO -0.48 1.10 0.22 0.22 -1.14 0.00 0.00 176.83 176.76 3kxs h TYR 88 N 0.64 0.60 0.02 3.45 3.20 -1.59 -2.01 116.97 121.28 3kxs h TYR 88 Ca 0.08 -0.02 0.03 0.00 3.14 0.00 0.00 58.73 61.96 3kxs h TYR 88 Cb 0.79 -0.19 -0.04 0.00 1.54 0.00 0.00 36.73 38.83 3kxs h TYR 88 CO 0.06 0.47 -0.27 0.28 -1.64 0.00 0.00 178.16 177.05 3kxs h VAL 89 N 0.55 0.39 -0.35 1.81 2.07 0.44 -1.48 116.25 119.68 3kxs h VAL 89 Ca 0.15 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.65 3kxs h VAL 89 Cb 0.08 0.39 -0.02 0.00 -1.52 0.00 0.00 31.29 30.22 3kxs h VAL 89 CO -0.02 0.00 0.13 0.78 0.02 0.00 0.00 177.57 178.47 3kxs h ASN 90 N -0.43 0.45 1.64 0.57 2.35 -0.93 -1.28 115.58 117.94 3kxs h ASN 90 Ca 0.06 -0.05 -0.06 0.00 -0.55 0.00 0.00 56.30 55.70 3kxs h ASN 90 Cb 0.50 -0.11 -0.01 0.00 0.05 0.00 0.00 38.32 38.75 3kxs h ASN 90 CO -0.22 0.42 -0.30 0.74 -1.65 0.00 0.00 177.43 176.42 3kxs h THR 91 N 0.50 0.52 0.00 2.81 2.02 -1.04 -3.31 112.91 114.41 3kxs h THR 91 Ca 0.12 -1.69 0.00 0.00 0.77 0.00 0.00 66.41 65.61 3kxs h THR 91 Cb 0.13 2.22 0.00 0.00 -1.74 0.00 0.00 68.15 68.76 3kxs h THR 91 CO -0.01 0.29 0.00 0.59 0.37 0.00 0.00 175.52 176.76 3kxs n ASN 92 N -3.19 0.00 0.29 4.18 4.13 -0.59 -4.72 115.26 115.36 3kxs n ASN 92 Ca 0.03 0.00 -0.14 0.00 1.68 0.00 0.00 54.58 56.15 3kxs n ASN 92 Cb 0.64 0.00 -0.07 0.00 -1.54 0.00 0.00 39.78 38.81 3kxs n ASN 92 CO 0.00 0.00 0.00 1.62 0.28 0.00 0.00 177.26 179.16 3kxs h VAL 93 N 0.00 0.20 -0.78 2.41 3.04 -1.70 -2.27 116.25 117.14 3kxs h VAL 93 Ca 0.00 -0.40 0.32 0.00 -1.01 0.00 0.00 66.70 65.61 3kxs h VAL 93 Cb 0.00 0.28 -0.13 0.00 -2.01 0.00 0.00 31.29 29.44 3kxs h VAL 93 CO 0.00 0.03 0.44 0.61 -1.01 0.00 0.00 177.57 177.64 3kxs n GLY 94 N -0.49 -0.56 0.15 3.17 0.00 -0.57 0.29 105.19 107.18 3kxs n GLY 94 Ca -0.11 0.59 -0.09 0.00 0.00 0.00 0.00 46.02 46.41 3kxs n GLY 94 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3kxs h LEU 95 N 0.00 0.36 -0.28 0.99 6.46 -1.55 -1.30 115.31 119.99 3kxs h LEU 95 Ca 0.63 -0.26 -0.16 0.00 -0.12 0.00 0.00 57.88 57.97 3kxs h LEU 95 Cb 1.72 -0.11 -0.00 0.00 -0.73 0.00 0.00 40.66 41.54 3kxs h LEU 95 CO -0.53 1.02 -0.43 0.50 -0.62 0.00 0.00 178.44 178.38 3kxs h LYS 96 N 0.18 0.78 0.00 1.25 3.64 0.48 -2.94 116.57 119.96 3kxs h LYS 96 Ca -0.04 -0.47 -0.12 0.00 -1.27 0.00 0.00 60.65 58.75 3kxs h LYS 96 Cb 1.41 0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 33.26 3kxs h LYS 96 CO 0.13 1.10 -0.56 0.74 -2.27 0.00 0.00 179.45 178.59 3kxs h PHE 97 N 0.54 0.00 -0.86 1.91 0.04 -1.06 -1.43 116.94 116.08 3kxs h PHE 97 Ca 0.02 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.80 3kxs h PHE 97 Cb 1.03 0.00 -0.04 0.00 2.20 0.00 0.00 35.95 39.14 3kxs h PHE 97 CO 0.08 0.56 0.55 0.00 -0.60 0.00 0.00 178.31 178.90 3kxs h ARG 98 N 0.00 1.15 -0.06 1.51 3.08 -1.20 -1.37 114.38 117.49 3kxs h ARG 98 Ca -0.01 -0.08 -0.25 0.00 0.07 0.00 0.00 59.98 59.71 3kxs h ARG 98 Cb 1.15 -0.25 0.01 0.00 0.08 0.00 0.00 29.97 30.96 3kxs h ARG 98 CO 0.07 0.78 -0.93 1.96 -1.07 0.00 0.00 179.97 180.78 3kxs h GLN 99 N 1.18 0.70 -0.20 0.04 4.20 -1.23 -1.61 115.11 118.19 3kxs h GLN 99 Ca 0.31 -0.68 -0.11 0.00 0.06 0.00 0.00 58.65 58.23 3kxs h GLN 99 Cb -0.10 0.17 -0.00 0.00 0.30 0.00 0.00 27.48 27.86 3kxs h GLN 99 CO -0.06 1.27 -0.33 1.25 -0.67 0.00 0.00 178.83 180.29 3kxs h LEU 100 N 0.43 0.62 0.68 1.46 5.85 -1.09 -0.29 115.31 122.98 3kxs h LEU 100 Ca -0.09 -0.53 -0.03 0.00 0.84 0.00 0.00 57.88 58.07 3kxs h LEU 100 Cb 1.57 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 42.41 3kxs h LEU 100 CO 0.18 1.04 -0.47 -0.07 -0.34 0.00 0.00 178.44 178.78 3kxs h LEU 101 N 0.23 -1.21 -1.27 2.25 3.38 -1.31 -2.80 115.31 114.57 3kxs h LEU 101 Ca 0.01 0.08 0.30 0.00 0.09 0.00 0.00 57.88 58.36 3kxs h LEU 101 Cb 0.91 0.37 -0.11 0.00 0.09 0.00 0.00 40.66 41.92 3kxs h LEU 101 CO 0.07 -0.69 0.68 -0.25 0.09 0.00 0.00 178.44 178.34 3kxs h TRP 102 N -1.10 0.72 0.36 1.13 7.01 -1.26 -2.44 115.95 120.36 3kxs h TRP 102 Ca -0.09 0.03 -0.02 0.00 2.11 0.00 0.00 58.89 60.92 3kxs h TRP 102 Cb 0.89 -0.20 0.00 0.00 -2.10 0.00 0.00 29.16 27.76 3kxs h TRP 102 CO -0.13 -0.02 -0.17 0.35 -2.79 0.00 0.00 178.44 175.67 3kxs h PHE 103 N 0.35 -0.45 -0.17 2.65 3.57 -0.79 -1.65 116.94 120.45 3kxs h PHE 103 Ca 0.67 -0.01 -0.08 0.00 3.53 0.00 0.00 57.97 62.07 3kxs h PHE 103 Cb 1.70 0.15 -0.00 0.00 2.79 0.00 0.00 35.95 40.59 3kxs h PHE 103 CO -0.00 -0.12 -0.21 0.45 -2.23 0.00 0.00 178.31 176.19 3kxs h HIS 104 N -0.80 0.53 -0.52 0.41 3.86 -1.30 -1.73 115.15 115.61 3kxs h HIS 104 Ca -0.05 -0.17 0.10 0.00 -1.16 0.00 0.00 60.37 59.09 3kxs h HIS 104 Cb 0.52 -0.11 -0.10 0.00 1.06 0.00 0.00 27.41 28.78 3kxs h HIS 104 CO 0.02 0.84 -0.21 0.82 0.86 0.00 0.00 177.93 180.26 3kxs h ILE 105 N 0.08 0.35 -0.92 2.45 2.04 -1.56 -0.40 117.51 119.55 3kxs h ILE 105 Ca 0.02 0.00 0.03 0.00 1.00 0.00 0.00 64.86 65.92 3kxs h ILE 105 Cb 0.77 0.35 -0.05 0.00 -0.74 0.00 0.00 36.82 37.15 3kxs h ILE 105 CO 0.05 0.00 0.61 0.28 0.00 0.00 0.00 178.15 179.09 3kxs h SER 106 N -0.09 1.00 -0.26 1.72 0.02 -1.19 0.02 113.55 114.78 3kxs h SER 106 Ca 0.24 -0.01 -0.19 0.00 -0.84 0.00 0.00 61.79 60.99 3kxs h SER 106 Cb 0.46 -0.23 0.00 0.00 0.14 0.00 0.00 62.40 62.77 3kxs h SER 106 CO -0.58 0.69 -0.57 0.00 -1.14 0.00 0.00 176.83 175.23 3kxs h LEU 108 N 0.62 -0.21 0.07 0.00 3.38 -0.73 0.45 115.31 118.89 3kxs h LEU 108 Ca 0.00 0.02 -0.00 0.00 0.09 0.00 0.00 57.88 57.99 3kxs h LEU 108 Cb 1.18 0.08 0.00 0.00 0.09 0.00 0.00 40.66 42.01 3kxs h LEU 108 CO 0.13 -0.12 -0.03 0.74 0.09 0.00 0.00 178.44 179.24 3kxs h THR 109 N -0.17 1.07 0.00 0.22 2.02 -0.87 -3.36 112.91 111.82 3kxs h THR 109 Ca 0.01 -0.47 0.00 0.00 0.77 0.00 0.00 66.41 66.72 3kxs h THR 109 Cb 0.17 1.37 0.00 0.00 -1.74 0.00 0.00 68.15 67.96 3kxs h THR 109 CO -0.03 0.12 -1.22 0.49 0.37 0.00 0.00 175.52 175.24 3kxs n PHE 110 N -5.03 0.00 0.00 3.16 3.01 0.51 -5.10 117.46 114.01 3kxs n PHE 110 Ca -0.08 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.38 3kxs n PHE 110 Cb 0.15 -0.17 0.00 0.00 -0.01 0.00 0.00 39.48 39.45 3kxs n PHE 110 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3kxs n GLY 111 N 1.45 1.95 0.42 1.37 0.00 0.16 -4.62 105.19 105.91 3kxs n GLY 111 Ca 0.00 -1.68 -0.17 0.00 0.00 0.00 0.00 46.02 44.17 3kxs n GLY 111 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 3kxs h ARG 112 N 0.00 -0.99 -0.88 1.61 2.43 -1.90 -2.42 114.38 112.24 3kxs h ARG 112 Ca 0.00 0.07 0.23 0.00 -0.81 0.00 0.00 59.98 59.46 3kxs h ARG 112 Cb 0.00 0.23 -0.13 0.00 -0.42 0.00 0.00 29.97 29.64 3kxs h ARG 112 CO 0.00 -0.65 0.31 0.93 -1.51 0.00 0.00 179.97 179.05 3kxs h GLU 113 N -1.19 0.28 -0.58 0.20 4.39 -1.95 0.02 114.58 115.76 3kxs h GLU 113 Ca -0.11 -0.02 -0.07 0.00 0.34 0.00 0.00 59.36 59.50 3kxs h GLU 113 Cb 0.81 -0.06 -0.02 0.00 -0.10 0.00 0.00 28.75 29.37 3kxs h GLU 113 CO 0.17 0.19 0.06 1.15 -1.16 0.00 0.00 179.01 179.42 3kxs h THR 114 N 0.29 1.25 -0.28 1.13 2.02 -1.78 -2.22 112.91 113.32 3kxs h THR 114 Ca 0.55 -1.00 -0.08 0.00 0.77 0.00 0.00 66.41 66.65 3kxs h THR 114 Cb 1.08 0.74 -0.01 0.00 -1.74 0.00 0.00 68.15 68.22 3kxs h THR 114 CO -0.59 0.37 -0.12 0.58 0.37 0.00 0.00 175.52 176.13 3kxs h VAL 115 N 0.89 1.29 -0.26 3.16 2.07 -0.52 -2.91 116.25 119.96 3kxs h VAL 115 Ca 0.18 -1.19 0.04 0.00 0.82 0.00 0.00 66.70 66.55 3kxs h VAL 115 Cb 0.43 1.47 -0.04 0.00 -1.52 0.00 0.00 31.29 31.63 3kxs h VAL 115 CO 0.01 0.38 0.00 -0.07 0.02 0.00 0.00 177.57 177.92 3kxs h LEU 116 N 0.33 -0.09 -1.61 2.57 3.38 -1.12 -0.25 115.31 118.51 3kxs h LEU 116 Ca 0.07 0.06 0.04 0.00 0.09 0.00 0.00 57.88 58.13 3kxs h LEU 116 Cb 0.63 0.10 -0.03 0.00 0.09 0.00 0.00 40.66 41.45 3kxs h LEU 116 CO 0.04 -0.02 0.32 -0.33 0.09 0.00 0.00 178.44 178.54 3kxs h GLU 117 N 0.09 0.48 -0.33 1.13 5.08 -1.43 0.50 114.58 120.11 3kxs h GLU 117 Ca 0.13 -0.03 -0.16 0.00 -1.00 0.00 0.00 59.36 58.30 3kxs h GLU 117 Cb 0.16 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.30 3kxs h GLU 117 CO -0.21 0.32 -0.42 -0.92 -1.00 0.00 0.00 179.01 176.78 3kxs h TYR 118 N 0.50 1.00 -0.01 4.33 5.03 -1.03 -0.84 116.97 125.94 3kxs h TYR 118 Ca 0.20 -0.31 -0.14 0.00 2.58 0.00 0.00 58.73 61.06 3kxs h TYR 118 Cb 0.16 -0.21 -0.02 0.00 1.55 0.00 0.00 36.73 38.22 3kxs h TYR 118 CO -0.00 1.10 -0.63 -0.07 -1.32 0.00 0.00 178.16 177.24 3kxs h LEU 119 N 0.67 0.04 0.29 2.82 3.38 0.71 0.64 115.31 123.86 3kxs h LEU 119 Ca 0.05 -0.02 -0.01 0.00 0.09 0.00 0.00 57.88 57.98 3kxs h LEU 119 Cb 1.00 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.74 3kxs h LEU 119 CO 0.10 0.66 -0.14 0.58 0.09 0.00 0.00 178.44 179.73 3kxs h VAL 120 N 0.02 0.00 -0.94 1.22 2.07 -0.91 -1.01 116.25 116.70 3kxs h VAL 120 Ca -0.01 -0.23 0.27 0.00 0.82 0.00 0.00 66.70 67.55 3kxs h VAL 120 Cb 1.12 0.00 -0.16 0.00 -1.52 0.00 0.00 31.29 30.73 3kxs h VAL 120 CO 0.08 0.00 0.18 0.28 0.02 0.00 0.00 177.57 178.13 3kxs h SER 121 N -0.62 -0.18 0.05 0.57 0.02 -1.13 0.52 113.55 112.76 3kxs h SER 121 Ca -0.04 0.24 -0.11 0.00 -0.84 0.00 0.00 61.79 61.04 3kxs h SER 121 Cb 0.30 0.37 -0.01 0.00 0.14 0.00 0.00 62.40 63.20 3kxs h SER 121 CO 0.07 -0.28 -0.35 0.15 -1.14 0.00 0.00 176.83 175.27 3kxs h PHE 122 N 0.09 0.49 -0.12 3.45 3.04 -0.84 0.18 116.94 123.22 3kxs h PHE 122 Ca 0.61 -0.12 -0.01 0.00 3.98 0.00 0.00 57.97 62.43 3kxs h PHE 122 Cb 1.30 -0.11 -0.01 0.00 2.56 0.00 0.00 35.95 39.70 3kxs h PHE 122 CO -0.34 0.72 0.04 0.78 -2.02 0.00 0.00 178.31 177.50 3kxs h GLY 123 N 1.10 0.20 0.64 2.40 0.00 0.13 0.78 103.07 108.33 3kxs h GLY 123 Ca 0.04 -0.12 0.12 0.00 0.00 0.00 0.00 47.33 47.38 3kxs h GLY 123 CO 0.06 0.11 0.56 -2.08 0.00 0.00 0.00 176.54 175.19 3kxs h VAL 124 N 0.03 0.89 0.24 4.60 2.07 -0.79 0.32 116.25 123.60 3kxs h VAL 124 Ca 0.04 -0.26 -0.01 0.00 0.82 0.00 0.00 66.70 67.29 3kxs h VAL 124 Cb 0.20 0.07 0.00 0.00 -1.52 0.00 0.00 31.29 30.04 3kxs h VAL 124 CO -0.00 0.14 -0.11 -0.25 0.02 0.00 0.00 177.57 177.36 3kxs h TRP 125 N 0.76 -0.29 0.00 1.57 7.01 -0.01 -2.95 115.95 122.03 3kxs h TRP 125 Ca 0.42 -0.01 -0.04 0.00 2.11 0.00 0.00 58.89 61.37 3kxs h TRP 125 Cb 0.57 0.10 -0.01 0.00 -2.10 0.00 0.00 29.16 27.73 3kxs h TRP 125 CO -0.00 0.09 -0.21 0.97 -2.79 0.00 0.00 178.44 176.50 3kxs h ILE 126 N -0.87 0.53 -0.00 2.65 6.09 -0.74 -2.66 117.51 122.52 3kxs h ILE 126 Ca -0.03 -1.04 -0.14 0.00 -1.37 0.00 0.00 64.86 62.28 3kxs h ILE 126 Cb 0.51 1.71 -0.02 0.00 0.47 0.00 0.00 36.82 39.50 3kxs h ILE 126 CO 0.05 0.20 -0.66 0.03 -3.07 0.00 0.00 178.15 174.71 3kxs h ARG 127 N 0.00 0.00 -6.32 2.19 3.08 -0.99 -3.44 114.38 108.91 3kxs h ARG 127 Ca -0.00 -0.00 -0.63 0.00 0.07 0.00 0.00 59.98 59.41 3kxs h ARG 127 Cb 0.70 0.00 0.03 0.00 0.08 0.00 0.00 29.97 30.78 3kxs h ARG 127 CO 0.03 0.66 0.92 2.41 -1.07 0.00 0.00 179.97 182.91 3kxs n THR 128 N -3.76 0.31 -0.66 2.04 -1.04 -1.01 -4.90 114.28 105.28 3kxs n THR 128 Ca -0.01 -0.06 -0.31 0.00 -2.04 0.00 0.00 64.05 61.63 3kxs n THR 128 Cb 0.65 -1.57 0.18 0.00 -1.82 0.00 0.00 70.33 67.76 3kxs n THR 128 CO 0.00 0.00 0.00 -2.65 -0.64 0.00 0.00 175.07 171.78 3kxs n PRO 129 N 5.10 -1.11 -0.19 -2.82 -0.02 -1.26 -4.54 135.00 130.15 3kxs n PRO 129 Ca 0.21 -0.28 -0.07 0.00 -2.02 0.00 0.00 63.50 61.34 3kxs n PRO 129 Cb 0.26 -2.07 0.02 0.00 -0.02 0.00 0.00 33.50 31.69 3kxs n PRO 129 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 3kxs h PRO 130 N -2.04 0.76 0.00 0.52 0.11 -1.92 -1.34 132.00 128.09 3kxs h PRO 130 Ca -0.50 -0.08 0.00 0.00 0.11 0.00 0.00 66.00 65.53 3kxs h PRO 130 Cb 1.30 -0.15 0.00 0.00 0.11 0.00 0.00 31.00 32.26 3kxs h PRO 130 CO 0.41 0.57 0.00 0.00 -0.21 0.00 0.00 178.00 178.77 3kxs n ALA 131 N -2.29 1.00 -0.58 -0.75 0.00 -1.26 -2.23 120.51 114.39 3kxs n ALA 131 Ca 0.03 0.01 0.00 0.00 0.00 0.00 0.00 53.44 53.48 3kxs n ALA 131 Cb 0.08 -1.01 0.00 0.00 0.00 0.00 0.00 19.45 18.51 3kxs n ALA 131 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kxs n ALA 132 N -1.51 1.11 -2.34 0.00 0.00 -0.93 -5.05 120.51 111.78 3kxs n ALA 132 Ca -0.00 -0.29 -0.42 0.00 0.00 0.00 0.00 53.44 52.73 3kxs n ALA 132 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.42 3kxs n ALA 132 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.50 178.00 3kxs s ARG 133 N -0.07 4.38 0.48 0.00 3.52 -0.55 -4.92 118.95 121.78 3kxs s ARG 133 Ca 0.00 1.85 -0.22 0.00 -0.13 0.00 0.00 55.73 57.23 3kxs s ARG 133 Cb 0.00 -3.39 -0.10 0.00 -1.56 0.00 0.00 34.95 29.91 3kxs s ARG 133 CO 0.00 -0.37 0.83 -2.30 -0.81 0.00 0.00 175.30 172.65 3kxs n PRO 134 N 4.30 0.97 0.18 5.12 -0.02 -1.26 -4.87 135.00 139.43 3kxs n PRO 134 Ca 0.10 0.36 0.04 0.00 -2.02 0.00 0.00 63.50 61.98 3kxs n PRO 134 Cb 0.45 -1.90 0.35 0.00 -0.02 0.00 0.00 33.50 32.38 3kxs n PRO 134 CO 0.00 0.00 0.00 -1.00 1.98 0.00 0.00 175.50 176.48 3kxs h PRO 135 N 0.99 0.00 -4.81 0.52 0.13 -1.98 -3.41 132.00 123.45 3kxs h PRO 135 Ca -0.44 0.00 -0.67 0.00 -0.87 0.00 0.00 66.00 64.02 3kxs h PRO 135 Cb 1.36 0.00 -0.22 0.00 0.13 0.00 0.00 31.00 32.27 3kxs h PRO 135 CO 0.53 0.40 -0.57 -0.80 -0.23 0.00 0.00 178.00 177.33 3kxs s ASN 136 N -6.69 5.50 0.37 1.44 0.01 -1.26 -5.09 114.94 109.22 3kxs s ASN 136 Ca -0.02 -0.47 -0.28 0.00 -0.71 0.00 0.00 52.86 51.38 3kxs s ASN 136 Cb 0.13 -1.99 -0.11 0.00 0.41 0.00 0.00 41.25 39.68 3kxs s ASN 136 CO 0.71 -0.17 1.41 0.00 -1.51 0.00 0.00 177.10 177.54 3kxs n ALA 137 N 4.97 1.96 -0.60 0.60 0.00 -1.26 -4.95 120.51 121.24 3kxs n ALA 137 Ca -0.14 0.34 -0.30 0.00 0.00 0.00 0.00 53.44 53.34 3kxs n ALA 137 Cb 0.49 -2.36 0.19 0.00 0.00 0.00 0.00 19.45 17.78 3kxs n ALA 137 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 3kxs n PRO 138 N 0.44 -2.04 -3.80 0.00 -0.02 -1.26 -5.00 135.00 123.32 3kxs n PRO 138 Ca 0.03 -0.58 -0.13 0.00 -2.02 0.00 0.00 63.50 60.80 3kxs n PRO 138 Cb 0.38 -1.74 -0.10 0.00 -0.02 0.00 0.00 33.50 32.02 3kxs n PRO 138 CO 0.00 0.00 0.00 0.96 1.98 0.00 0.00 175.50 178.44 3kxs s ILE 139 N -2.22 0.04 0.14 4.25 -4.36 -1.26 -5.00 121.20 112.79 3kxs s ILE 139 Ca 0.56 -0.36 -0.23 0.00 -0.26 0.00 0.00 60.65 60.36 3kxs s ILE 139 Cb -0.13 -0.48 -0.08 0.00 1.25 0.00 0.00 42.46 43.03 3kxs s ILE 139 CO 0.62 -0.20 0.71 -0.22 0.24 0.00 0.00 174.94 176.09 3kxs s LEU 140 N -0.81 4.56 0.00 0.37 2.96 -1.26 -5.06 118.68 119.44 3kxs s LEU 140 Ca -0.09 1.52 0.00 0.00 -0.22 0.00 0.00 54.13 55.34 3kxs s LEU 140 Cb -0.05 -3.19 0.00 0.00 0.50 0.00 0.00 46.19 43.45 3kxs s LEU 140 CO 0.02 0.22 0.00 -1.54 -1.32 0.00 0.00 176.35 173.73