#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jr5 s TYR 2 N 0.00 3.27 0.11 1.12 -0.85 -1.26 -5.10 117.35 114.64 2jr5 s TYR 2 Ca 0.00 0.71 0.02 0.00 -0.52 0.00 0.00 57.07 57.28 2jr5 s TYR 2 Cb 0.00 -2.79 0.02 0.00 0.38 0.00 0.00 41.96 39.57 2jr5 s TYR 2 CO 0.00 -0.87 0.13 0.25 -1.52 0.00 0.00 175.55 173.54 2jr5 n THR 3 N -2.65 0.00 -0.09 -3.49 -2.24 -1.26 -4.95 114.28 99.60 2jr5 n THR 3 Ca 0.05 -0.38 0.09 0.00 -2.27 0.00 0.00 64.05 61.54 2jr5 n THR 3 Cb 0.57 -0.78 0.45 0.00 -2.10 0.00 0.00 70.33 68.48 2jr5 n THR 3 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2jr5 h ALA 4 N 0.51 1.88 -0.58 6.98 0.00 -1.99 -1.31 119.26 124.75 2jr5 h ALA 4 Ca -0.06 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 54.81 2jr5 h ALA 4 Cb 0.24 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.88 2jr5 h ALA 4 CO 0.08 0.02 0.24 0.93 0.00 0.00 0.00 179.25 180.52 2jr5 h GLU 5 N 0.52 0.84 -0.19 0.00 3.07 -2.00 -1.04 114.58 115.76 2jr5 h GLU 5 Ca 0.26 -0.12 -0.15 0.00 -0.50 0.00 0.00 59.36 58.85 2jr5 h GLU 5 Cb 0.35 -0.15 -0.01 0.00 -0.84 0.00 0.00 28.75 28.10 2jr5 h GLU 5 CO -0.08 0.68 -0.49 0.37 -1.40 0.00 0.00 179.01 178.10 2jr5 h GLN 6 N 0.83 0.52 -0.31 2.33 5.75 -1.62 -2.72 115.11 119.88 2jr5 h GLN 6 Ca 0.20 -0.30 0.02 0.00 -0.15 0.00 0.00 58.65 58.42 2jr5 h GLN 6 Cb 0.15 0.02 -0.02 0.00 1.07 0.00 0.00 27.48 28.71 2jr5 h GLN 6 CO -0.02 0.89 0.21 0.87 -2.65 0.00 0.00 178.83 178.13 2jr5 h LYS 7 N 0.41 0.35 -0.72 1.69 1.79 -0.85 -2.52 116.57 116.72 2jr5 h LYS 7 Ca 0.02 -0.02 0.05 0.00 -2.18 0.00 0.00 60.65 58.52 2jr5 h LYS 7 Cb 1.00 -0.08 -0.04 0.00 -1.58 0.00 0.00 32.23 31.53 2jr5 h LYS 7 CO 0.09 0.23 0.47 0.00 -1.08 0.00 0.00 179.45 179.16 2jr5 h ALA 8 N 1.82 1.66 -0.65 3.86 0.00 -0.90 0.28 119.26 125.33 2jr5 h ALA 8 Ca 0.12 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 54.98 2jr5 h ALA 8 Cb 0.05 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.60 2jr5 h ALA 8 CO -0.03 0.24 0.31 0.00 0.00 0.00 0.00 179.25 179.77 2jr5 h ARG 9 N 0.79 0.94 -0.44 0.00 2.47 -1.55 -1.84 114.38 114.76 2jr5 h ARG 9 Ca 0.30 -0.14 -0.06 0.00 -1.26 0.00 0.00 59.98 58.82 2jr5 h ARG 9 Cb 0.18 -0.17 -0.02 0.00 -1.65 0.00 0.00 29.97 28.32 2jr5 h ARG 9 CO -0.10 0.75 0.04 0.82 0.56 0.00 0.00 179.97 182.04 2jr5 h ILE 10 N 0.90 1.25 -0.84 2.04 2.04 -1.25 -3.04 117.51 118.60 2jr5 h ILE 10 Ca 0.22 -0.96 0.13 0.00 1.00 0.00 0.00 64.86 65.26 2jr5 h ILE 10 Cb 0.13 1.02 -0.06 0.00 -0.74 0.00 0.00 36.82 37.16 2jr5 h ILE 10 CO -0.03 0.33 0.55 0.50 0.00 0.00 0.00 178.15 179.50 2jr5 h LYS 11 N 0.59 0.63 0.00 2.37 3.64 -0.04 0.13 116.57 123.90 2jr5 h LYS 11 Ca 0.13 -0.04 -0.04 0.00 -1.27 0.00 0.00 60.65 59.43 2jr5 h LYS 11 Cb 0.43 -0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 32.10 2jr5 h LYS 11 CO 0.01 0.42 -0.17 -1.49 -2.27 0.00 0.00 179.45 175.95 2jr5 h TRP 12 N 0.65 0.00 0.00 1.91 4.06 -1.22 -2.58 115.95 118.76 2jr5 h TRP 12 Ca 0.42 0.00 -0.44 0.00 2.06 0.00 0.00 58.89 60.93 2jr5 h TRP 12 Cb 0.69 0.00 -0.07 0.00 -1.00 0.00 0.00 29.16 28.78 2jr5 h TRP 12 CO -0.00 0.17 -2.45 0.00 -3.56 0.00 0.00 178.44 172.60 2jr5 n ALA 13 N -2.30 1.32 0.28 1.49 0.00 -0.22 -4.50 120.51 116.58 2jr5 n ALA 13 Ca -0.01 -1.03 0.15 0.00 0.00 0.00 0.00 53.44 52.54 2jr5 n ALA 13 Cb 0.30 0.16 0.85 0.00 0.00 0.00 0.00 19.45 20.75 2jr5 n ALA 13 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2jr5 h ARG 15 N 0.00 0.27 0.00 0.00 0.11 -1.66 -2.72 114.38 110.37 2jr5 h ARG 15 Ca -0.00 -0.02 -0.43 0.00 0.10 0.00 0.00 59.98 59.63 2jr5 h ARG 15 Cb 0.22 -0.06 -0.07 0.00 1.11 0.00 0.00 29.97 31.17 2jr5 h ARG 15 CO 0.01 0.18 -2.46 -2.13 0.10 0.00 0.00 179.97 175.67 2jr5 n ARG 16 N -4.45 0.57 0.00 0.08 0.63 -0.90 -5.01 116.66 107.57 2jr5 n ARG 16 Ca 0.20 0.23 0.00 0.00 -0.92 0.00 0.00 57.85 57.36 2jr5 n ARG 16 Cb 0.82 -1.44 0.00 0.00 0.45 0.00 0.00 32.46 32.29 2jr5 n ARG 16 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 2jr5 n GLY 17 N 1.53 2.71 2.24 5.14 0.00 -0.46 -4.58 105.19 111.77 2jr5 n GLY 17 Ca -0.50 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 45.48 2jr5 n GLY 17 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 2jr5 n MET 18 N -0.08 -3.32 -0.02 1.61 1.56 -1.26 -2.79 117.12 112.83 2jr5 n MET 18 Ca 0.00 2.63 0.19 0.00 -0.27 0.00 0.00 57.70 60.25 2jr5 n MET 18 Cb 0.00 -3.85 0.66 0.00 2.15 0.00 0.00 33.22 32.18 2jr5 n MET 18 CO 0.00 0.00 0.00 -0.07 -0.73 0.00 0.00 175.97 175.17 2jr5 h LEU 19 N 2.91 0.06 -1.75 -0.89 3.38 -1.98 1.04 115.31 118.07 2jr5 h LEU 19 Ca -0.37 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.60 2jr5 h LEU 19 Cb 0.84 -0.01 -0.00 0.00 0.09 0.00 0.00 40.66 41.58 2jr5 h LEU 19 CO 0.01 0.04 -0.01 -0.33 0.09 0.00 0.00 178.44 178.23 2jr5 h GLU 20 N 0.07 0.00 0.00 1.13 3.07 -1.99 -3.31 114.58 113.55 2jr5 h GLU 20 Ca 0.26 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.12 2jr5 h GLU 20 Cb 0.95 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.86 2jr5 h GLU 20 CO -0.02 0.01 -0.96 1.28 -1.40 0.00 0.00 179.01 177.92 2jr5 n LEU 21 N -3.12 0.08 -0.25 1.33 4.77 0.18 -4.78 117.00 115.21 2jr5 n LEU 21 Ca -0.00 0.00 0.03 0.00 -0.03 0.00 0.00 56.01 56.01 2jr5 n LEU 21 Cb 0.26 0.00 0.16 0.00 -2.33 0.00 0.00 43.42 41.52 2jr5 n LEU 21 CO 0.26 0.01 1.04 -0.78 -1.33 0.00 0.00 177.39 176.60 2jr5 h ASP 22 N 0.00 0.37 0.45 -1.43 3.58 0.97 0.24 116.42 120.60 2jr5 h ASP 22 Ca 0.00 0.08 0.00 0.00 0.42 0.00 0.00 57.03 57.53 2jr5 h ASP 22 Cb 0.96 0.03 0.00 0.00 1.72 0.00 0.00 39.33 42.04 2jr5 h ASP 22 CO 0.00 0.18 0.00 1.33 -2.88 0.00 0.00 179.24 177.87 2jr5 n VAL 23 N -4.93 1.01 -0.09 2.25 0.24 -1.26 -1.78 118.33 113.78 2jr5 n VAL 23 Ca 0.13 0.38 -0.17 0.00 -2.04 0.00 0.00 64.34 62.64 2jr5 n VAL 23 Cb 0.35 -1.31 -0.07 0.00 -1.47 0.00 0.00 33.84 31.34 2jr5 n VAL 23 CO 0.00 0.00 0.00 0.52 -2.14 0.00 0.00 176.83 175.21 2jr5 n VAL 24 N -2.06 1.01 -0.06 3.34 0.31 -0.06 -4.65 118.33 116.17 2jr5 n VAL 24 Ca 0.01 -0.30 -0.12 0.00 -0.01 0.00 0.00 64.34 63.92 2jr5 n VAL 24 Cb 0.15 -1.52 -0.06 0.00 -0.91 0.00 0.00 33.84 31.51 2jr5 n VAL 24 CO 0.00 0.00 0.00 0.40 -1.32 0.00 0.00 176.83 175.91 2jr5 h ILE 25 N -0.42 1.28 0.27 2.52 2.04 -0.54 -2.90 117.51 119.75 2jr5 h ILE 25 Ca -0.44 -0.97 -0.00 0.00 1.00 0.00 0.00 64.86 64.45 2jr5 h ILE 25 Cb 1.48 1.54 -0.02 0.00 -0.74 0.00 0.00 36.82 39.08 2jr5 h ILE 25 CO -0.20 0.29 -0.24 -0.03 0.00 0.00 0.00 178.15 177.97 2jr5 h MET 26 N 0.08 -0.51 -0.54 2.37 4.05 -1.57 0.33 114.93 119.14 2jr5 h MET 26 Ca 0.05 0.03 -0.05 0.00 -0.28 0.00 0.00 59.70 59.45 2jr5 h MET 26 Cb 0.45 0.12 -0.02 0.00 -0.80 0.00 0.00 31.60 31.34 2jr5 h MET 26 CO 0.02 -0.34 0.12 -1.00 0.23 0.00 0.00 176.91 175.94 2jr5 h PRO 27 N -0.53 0.83 -0.23 0.39 0.13 -1.79 -2.53 132.00 128.27 2jr5 h PRO 27 Ca -0.01 -0.17 -0.00 0.00 -0.87 0.00 0.00 66.00 64.94 2jr5 h PRO 27 Cb 0.48 -0.12 -0.01 0.00 0.13 0.00 0.00 31.00 31.47 2jr5 h PRO 27 CO -0.03 0.76 0.14 0.35 -0.23 0.00 0.00 178.00 178.99 2jr5 h PHE 28 N 0.80 0.30 -0.18 1.56 3.57 -1.25 -1.87 116.94 119.88 2jr5 h PHE 28 Ca 0.17 0.00 0.02 0.00 3.53 0.00 0.00 57.97 61.69 2jr5 h PHE 28 Cb 0.31 -0.10 -0.02 0.00 2.79 0.00 0.00 35.95 38.93 2jr5 h PHE 28 CO 0.02 0.22 0.06 0.35 -2.23 0.00 0.00 178.31 176.73 2jr5 h PHE 29 N 0.29 0.11 -0.49 0.41 3.57 -0.71 0.25 116.94 120.37 2jr5 h PHE 29 Ca 0.08 0.01 0.02 0.00 3.53 0.00 0.00 57.97 61.61 2jr5 h PHE 29 Cb 0.01 -0.03 -0.03 0.00 2.79 0.00 0.00 35.95 38.69 2jr5 h PHE 29 CO -0.05 0.06 0.30 0.93 -2.23 0.00 0.00 178.31 177.32 2jr5 h GLU 30 N 0.15 0.59 0.06 1.11 5.08 -1.30 -0.34 114.58 119.94 2jr5 h GLU 30 Ca 0.08 -0.04 -0.00 0.00 -1.00 0.00 0.00 59.36 58.40 2jr5 h GLU 30 Cb 0.04 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.16 2jr5 h GLU 30 CO -0.08 0.39 -0.03 0.93 -1.00 0.00 0.00 179.01 179.23 2jr5 h GLU 31 N 0.61 -0.08 0.00 2.33 5.08 -1.10 -3.36 114.58 118.06 2jr5 h GLU 31 Ca 0.19 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.56 2jr5 h GLU 31 Cb -0.01 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.25 2jr5 h GLU 31 CO -0.07 0.49 -0.32 0.00 -1.00 0.00 0.00 179.01 178.11 2jr5 h PHE 33 N 0.00 0.90 0.00 0.00 3.57 -1.21 0.46 116.94 120.66 2jr5 h PHE 33 Ca 0.00 0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.52 2jr5 h PHE 33 Cb 0.99 -0.27 -0.00 0.00 2.79 0.00 0.00 35.95 39.46 2jr5 h PHE 33 CO 0.00 0.18 -0.06 0.22 -2.23 0.00 0.00 178.31 176.42 2jr5 h ASP 34 N 0.63 0.00 -0.04 0.41 3.58 -1.80 -2.63 116.42 116.56 2jr5 h ASP 34 Ca 0.56 0.00 0.00 0.00 0.42 0.00 0.00 57.03 58.01 2jr5 h ASP 34 Cb 1.07 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.12 2jr5 h ASP 34 CO -0.33 0.06 0.00 -1.20 -2.88 0.00 0.00 179.24 174.88 2jr5 n SER 35 N -3.31 1.79 -4.77 2.28 7.64 0.13 -4.99 113.62 112.40 2jr5 n SER 35 Ca -0.01 -1.42 -0.39 0.00 1.01 0.00 0.00 58.87 58.06 2jr5 n SER 35 Cb 0.23 -0.02 -0.06 0.00 -1.01 0.00 0.00 64.21 63.35 2jr5 n SER 35 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 2jr5 s LEU 36 N -0.69 4.41 0.64 -3.43 1.43 0.35 -5.07 118.68 116.33 2jr5 s LEU 36 Ca 0.10 1.11 -0.11 0.00 -1.03 0.00 0.00 54.13 54.20 2jr5 s LEU 36 Cb 0.07 -2.86 -0.03 0.00 0.03 0.00 0.00 46.19 43.40 2jr5 s LEU 36 CO 0.10 0.12 1.05 -0.89 0.23 0.00 0.00 176.35 176.96 2jr5 s THR 37 N -0.24 4.38 0.33 5.49 2.01 -1.26 -4.85 115.64 121.50 2jr5 s THR 37 Ca 0.30 0.77 0.03 0.00 0.31 0.00 0.00 61.69 63.10 2jr5 s THR 37 Cb -0.18 -3.76 0.16 0.00 0.01 0.00 0.00 72.50 68.73 2jr5 s THR 37 CO 0.16 -1.01 1.86 -0.33 -0.69 0.00 0.00 174.62 174.61 2jr5 h GLU 38 N -0.41 0.57 -0.37 4.92 5.08 -1.97 0.10 114.58 122.49 2jr5 h GLU 38 Ca -0.44 -0.12 0.04 0.00 -1.00 0.00 0.00 59.36 57.84 2jr5 h GLU 38 Cb 1.21 -0.08 -0.04 0.00 0.50 0.00 0.00 28.75 30.33 2jr5 h GLU 38 CO 0.62 0.58 0.12 0.77 -1.00 0.00 0.00 179.01 180.11 2jr5 h SER 39 N 0.54 0.13 -0.76 1.42 0.02 -1.99 0.36 113.55 113.27 2jr5 h SER 39 Ca 0.12 0.04 -0.02 0.00 -0.84 0.00 0.00 61.79 61.09 2jr5 h SER 39 Cb 0.33 0.03 -0.04 0.00 0.14 0.00 0.00 62.40 62.87 2jr5 h SER 39 CO 0.01 0.11 0.40 -0.33 -1.14 0.00 0.00 176.83 175.88 2jr5 h GLU 40 N 0.28 1.09 -0.60 3.45 5.08 -1.58 -1.59 114.58 120.70 2jr5 h GLU 40 Ca 0.17 -0.14 -0.08 0.00 -1.00 0.00 0.00 59.36 58.31 2jr5 h GLU 40 Cb 0.15 -0.21 -0.02 0.00 0.50 0.00 0.00 28.75 29.17 2jr5 h GLU 40 CO -0.18 0.82 0.05 1.96 -1.00 0.00 0.00 179.01 180.66 2jr5 h GLN 41 N 1.09 1.01 -0.28 2.33 4.20 -0.10 -1.61 115.11 121.76 2jr5 h GLN 41 Ca 0.27 -0.28 -0.04 0.00 0.06 0.00 0.00 58.65 58.65 2jr5 h GLN 41 Cb 0.07 -0.11 -0.01 0.00 0.30 0.00 0.00 27.48 27.72 2jr5 h GLN 41 CO -0.04 0.96 0.01 0.22 -0.67 0.00 0.00 178.83 179.31 2jr5 h ASP 42 N 0.94 0.48 -0.66 1.46 3.58 0.22 -1.75 116.42 120.71 2jr5 h ASP 42 Ca 0.18 -0.30 0.01 0.00 0.42 0.00 0.00 57.03 57.34 2jr5 h ASP 42 Cb 0.47 -0.13 -0.03 0.00 1.72 0.00 0.00 39.33 41.36 2jr5 h ASP 42 CO 0.02 0.67 0.43 0.44 -2.88 0.00 0.00 179.24 177.92 2jr5 h ASP 43 N 0.28 0.75 -0.55 2.28 3.32 -1.21 0.42 116.42 121.71 2jr5 h ASP 43 Ca 0.08 -0.02 -0.02 0.00 0.02 0.00 0.00 57.03 57.09 2jr5 h ASP 43 Cb 0.42 -0.19 -0.03 0.00 0.22 0.00 0.00 39.33 39.75 2jr5 h ASP 43 CO 0.01 0.54 0.26 0.15 -1.72 0.00 0.00 179.24 178.48 2jr5 h PHE 44 N 0.88 0.80 -0.11 4.55 3.57 -0.91 0.18 116.94 125.91 2jr5 h PHE 44 Ca 0.24 -0.04 -0.02 0.00 3.53 0.00 0.00 57.97 61.68 2jr5 h PHE 44 Cb -0.10 -0.25 -0.00 0.00 2.79 0.00 0.00 35.95 38.39 2jr5 h PHE 44 CO -0.00 0.62 -0.00 0.28 -2.23 0.00 0.00 178.31 176.98 2jr5 h VAL 45 N 0.74 1.25 -0.83 1.41 2.07 -0.57 -2.63 116.25 117.69 2jr5 h VAL 45 Ca 0.19 -0.81 0.04 0.00 0.82 0.00 0.00 66.70 66.93 2jr5 h VAL 45 Cb 0.13 1.57 -0.05 0.00 -1.52 0.00 0.00 31.29 31.43 2jr5 h VAL 45 CO -0.02 0.23 0.55 0.00 0.02 0.00 0.00 177.57 178.35 2jr5 h ALA 46 N 0.74 1.49 -0.22 1.67 0.00 -0.80 -2.25 119.26 119.90 2jr5 h ALA 46 Ca 0.03 -0.04 0.05 0.00 0.00 0.00 0.00 54.91 54.95 2jr5 h ALA 46 Cb 0.36 -0.29 -0.05 0.00 0.00 0.00 0.00 17.79 17.81 2jr5 h ALA 46 CO 0.01 0.42 -0.08 1.25 0.00 0.00 0.00 179.25 180.85 2jr5 h LEU 47 N 1.02 -0.28 -1.44 0.00 5.85 -0.46 -2.82 115.31 117.18 2jr5 h LEU 47 Ca 0.33 0.08 -0.06 0.00 0.84 0.00 0.00 57.88 59.07 2jr5 h LEU 47 Cb 0.04 0.17 -0.01 0.00 0.37 0.00 0.00 40.66 41.23 2jr5 h LEU 47 CO -0.10 -0.11 -0.27 -0.07 -0.34 0.00 0.00 178.44 177.55 2jr5 h LEU 48 N -0.04 0.00 -0.02 2.25 3.38 -1.04 -1.23 115.31 118.61 2jr5 h LEU 48 Ca 0.11 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.08 2jr5 h LEU 48 Cb 0.21 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.96 2jr5 h LEU 48 CO -0.25 0.27 0.00 -0.62 0.09 0.00 0.00 178.44 177.93 2jr5 n GLU 49 N -3.89 0.23 -3.97 1.13 1.02 -1.09 -4.87 120.64 109.21 2jr5 n GLU 49 Ca -0.02 0.20 -0.30 0.00 -0.02 0.00 0.00 57.16 57.02 2jr5 n GLU 49 Cb 0.35 -1.77 -0.05 0.00 -0.02 0.00 0.00 31.44 29.96 2jr5 n GLU 49 CO 0.00 0.00 0.00 -1.12 1.18 0.00 0.00 177.13 177.19 2jr5 s SER 50 N -4.34 6.09 -0.55 1.62 0.01 -0.46 -5.06 113.70 111.00 2jr5 s SER 50 Ca 0.11 0.16 -0.19 0.00 1.31 0.00 0.00 55.95 57.34 2jr5 s SER 50 Cb 0.13 -1.80 0.07 0.00 0.21 0.00 0.00 66.02 64.63 2jr5 s SER 50 CO 0.58 0.15 0.68 -0.62 0.41 0.00 0.00 173.24 174.45 2jr5 s ASP 51 N -2.58 6.21 -0.54 2.44 2.15 -1.26 -4.97 116.67 118.11 2jr5 s ASP 51 Ca 0.33 -1.08 0.04 0.00 0.43 0.00 0.00 52.55 52.27 2jr5 s ASP 51 Cb -0.12 -2.31 0.15 0.00 -0.30 0.00 0.00 42.92 40.34 2jr5 s ASP 51 CO 0.26 -1.02 0.34 -1.81 -0.17 0.00 0.00 175.17 172.77 2jr5 s ASP 52 N 3.09 3.96 0.14 -0.34 1.01 -1.26 -4.90 116.67 118.36 2jr5 s ASP 52 Ca 0.15 -3.18 -0.04 0.00 0.71 0.00 0.00 52.55 50.19 2jr5 s ASP 52 Cb -0.21 -1.32 -0.07 0.00 1.01 0.00 0.00 42.92 42.33 2jr5 s ASP 52 CO 0.10 -0.19 1.32 -0.65 0.21 0.00 0.00 175.17 175.96 2jr5 h PRO 53 N 6.12 0.40 -0.08 8.23 0.11 -1.99 -2.41 132.00 142.38 2jr5 h PRO 53 Ca 0.05 -0.42 -0.11 0.00 0.11 0.00 0.00 66.00 65.63 2jr5 h PRO 53 Cb 0.86 0.12 -0.01 0.00 0.11 0.00 0.00 31.00 32.07 2jr5 h PRO 53 CO 0.60 1.09 -0.46 0.38 -0.21 0.00 0.00 178.00 179.39 2jr5 h ASP 54 N 0.23 0.21 -0.02 -2.05 2.03 -1.91 -2.47 116.42 112.45 2jr5 h ASP 54 Ca -0.07 -0.10 -0.14 0.00 -0.73 0.00 0.00 57.03 55.99 2jr5 h ASP 54 Cb 1.54 -0.06 -0.01 0.00 -0.83 0.00 0.00 39.33 39.97 2jr5 h ASP 54 CO 0.16 0.65 -0.45 0.25 -1.03 0.00 0.00 179.24 178.81 2jr5 h LEU 55 N 0.16 0.60 -1.94 0.15 6.46 -1.85 -2.36 115.31 116.53 2jr5 h LEU 55 Ca 0.01 -0.29 0.06 0.00 -0.12 0.00 0.00 57.88 57.55 2jr5 h LEU 55 Cb 0.88 -0.17 -0.01 0.00 -0.73 0.00 0.00 40.66 40.63 2jr5 h LEU 55 CO 0.07 0.97 0.19 0.15 -0.62 0.00 0.00 178.44 179.19 2jr5 h PHE 56 N 0.45 0.07 0.00 1.25 3.57 -0.98 0.19 116.94 121.49 2jr5 h PHE 56 Ca 0.03 0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.52 2jr5 h PHE 56 Cb 0.97 -0.02 -0.00 0.00 2.79 0.00 0.00 35.95 39.68 2jr5 h PHE 56 CO 0.04 0.04 -0.07 0.00 -2.23 0.00 0.00 178.31 176.09 2jr5 h ALA 57 N 1.86 1.08 0.01 2.41 0.00 -1.08 -1.55 119.26 122.00 2jr5 h ALA 57 Ca 0.12 -0.06 -0.20 0.00 0.00 0.00 0.00 54.91 54.77 2jr5 h ALA 57 Cb 0.40 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 2jr5 h ALA 57 CO -0.01 0.08 -0.94 -1.49 0.00 0.00 0.00 179.25 176.90 2jr5 h TRP 58 N 0.00 0.10 -0.56 0.00 4.06 -0.62 0.35 115.95 119.28 2jr5 h TRP 58 Ca -0.00 -0.06 0.04 0.00 2.06 0.00 0.00 58.89 60.93 2jr5 h TRP 58 Cb 0.40 -0.01 -0.03 0.00 -1.00 0.00 0.00 29.16 28.52 2jr5 h TRP 58 CO 0.00 0.96 0.37 0.28 -3.56 0.00 0.00 178.44 176.49 2jr5 h VAL 59 N 0.03 1.05 -0.00 1.49 2.07 -1.02 -1.11 116.25 118.76 2jr5 h VAL 59 Ca -0.03 -0.21 0.00 0.00 0.82 0.00 0.00 66.70 67.28 2jr5 h VAL 59 Cb 1.63 0.38 0.00 0.00 -1.52 0.00 0.00 31.29 31.77 2jr5 h VAL 59 CO 0.13 0.11 -0.80 1.15 0.02 0.00 0.00 177.57 178.18 2jr5 n MET 60 N -4.47 0.09 -2.40 1.57 0.00 -1.11 -4.83 117.12 105.96 2jr5 n MET 60 Ca 0.07 -0.07 -0.03 0.00 0.00 0.00 0.00 57.70 57.67 2jr5 n MET 60 Cb 0.16 -1.50 0.01 0.00 0.00 0.00 0.00 33.22 31.89 2jr5 n MET 60 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 2jr5 n GLY 61 N 1.49 0.55 0.36 3.17 0.00 0.16 -4.95 105.19 105.98 2jr5 n GLY 61 Ca 0.05 -0.64 0.02 0.00 0.00 0.00 0.00 46.02 45.44 2jr5 n GLY 61 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 2jr5 n HIS 62 N -3.31 0.00 -4.51 1.61 8.25 0.10 -4.98 115.22 112.38 2jr5 n HIS 62 Ca -0.01 -0.20 -0.25 0.00 -0.26 0.00 0.00 57.72 57.00 2jr5 n HIS 62 Cb 0.51 -0.06 -0.07 0.00 1.12 0.00 0.00 29.99 31.49 2jr5 n HIS 62 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2jr5 n GLY 63 N -0.28 3.34 2.99 -1.41 0.00 -0.97 -4.94 105.19 103.93 2jr5 n GLY 63 Ca 0.03 -2.15 -0.11 0.00 0.00 0.00 0.00 46.02 43.79 2jr5 n GLY 63 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2jr5 s ARG 64 N -3.51 0.36 0.10 1.61 1.81 -1.26 -4.74 118.95 113.32 2jr5 s ARG 64 Ca 0.16 -0.58 0.02 0.00 -1.72 0.00 0.00 55.73 53.62 2jr5 s ARG 64 Cb 0.01 -0.05 -0.04 0.00 -0.45 0.00 0.00 34.95 34.41 2jr5 s ARG 64 CO 0.11 -0.01 -0.07 0.00 -0.68 0.00 0.00 175.30 174.65 2jr5 h GLU 66 N 3.02 0.42 -4.82 0.00 4.39 -2.02 -3.42 114.58 112.16 2jr5 h GLU 66 Ca -0.36 -0.54 -0.68 0.00 0.34 0.00 0.00 59.36 58.13 2jr5 h GLU 66 Cb 1.17 0.17 -0.29 0.00 -0.10 0.00 0.00 28.75 29.70 2jr5 h GLU 66 CO 0.63 1.20 -0.67 0.54 -1.16 0.00 0.00 179.01 179.55 2jr5 s ASN 67 N -7.18 4.84 0.12 1.42 4.22 -1.26 -4.96 114.94 112.15 2jr5 s ASN 67 Ca -0.06 -0.90 0.21 0.00 -2.14 0.00 0.00 52.86 49.97 2jr5 s ASN 67 Cb 0.08 -1.78 0.84 0.00 1.28 0.00 0.00 41.25 41.67 2jr5 s ASN 67 CO 0.89 -0.20 1.64 0.18 -2.04 0.00 0.00 177.10 177.57 2jr5 n LEU 68 N 4.76 0.34 -0.10 3.54 4.77 -1.26 -2.59 117.00 126.46 2jr5 n LEU 68 Ca -0.15 0.57 -0.07 0.00 -0.03 0.00 0.00 56.01 56.34 2jr5 n LEU 68 Cb 0.47 -0.51 0.01 0.00 -2.33 0.00 0.00 43.42 41.05 2jr5 n LEU 68 CO 0.29 -0.34 0.95 1.23 -1.33 0.00 0.00 177.39 178.19 2jr5 h GLY 69 N 2.84 0.45 1.11 -0.72 0.00 -1.98 0.27 103.07 105.04 2jr5 h GLY 69 Ca 0.00 -0.09 -0.10 0.00 0.00 0.00 0.00 47.33 47.14 2jr5 h GLY 69 CO 0.00 0.06 0.00 1.41 0.00 0.00 0.00 176.54 178.01 2jr5 h LEU 70 N 0.31 1.05 -0.95 3.11 3.38 -1.87 -2.96 115.31 117.37 2jr5 h LEU 70 Ca 0.15 -0.30 -0.02 0.00 0.09 0.00 0.00 57.88 57.81 2jr5 h LEU 70 Cb 0.10 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 40.52 2jr5 h LEU 70 CO -0.13 1.09 0.47 0.00 0.09 0.00 0.00 178.44 179.96 2jr5 h ALA 71 N 1.01 1.20 -0.54 1.53 0.00 -1.42 -1.94 119.26 119.10 2jr5 h ALA 71 Ca 0.17 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 2jr5 h ALA 71 Cb 0.55 -0.35 -0.03 0.00 0.00 0.00 0.00 17.79 17.97 2jr5 h ALA 71 CO 0.03 0.65 0.30 0.00 0.00 0.00 0.00 179.25 180.23 2jr5 h ALA 72 N 1.30 0.69 -0.28 0.00 0.00 -0.33 0.28 119.26 120.93 2jr5 h ALA 72 Ca 0.31 -0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.13 2jr5 h ALA 72 Cb 0.03 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 2jr5 h ALA 72 CO -0.05 0.20 0.16 0.52 0.00 0.00 0.00 179.25 180.08 2jr5 h MET 73 N 0.72 0.38 -0.67 0.00 2.07 -1.34 -2.36 114.93 113.73 2jr5 h MET 73 Ca 0.19 -0.04 -0.07 0.00 -2.07 0.00 0.00 59.70 57.71 2jr5 h MET 73 Cb 0.03 -0.08 -0.03 0.00 -1.87 0.00 0.00 31.60 29.65 2jr5 h MET 73 CO -0.03 0.30 0.14 0.28 1.07 0.00 0.00 176.91 178.67 2jr5 h VAL 74 N 0.34 1.26 -0.81 -2.22 2.07 -1.05 -2.06 116.25 113.78 2jr5 h VAL 74 Ca 0.10 -0.98 0.09 0.00 0.82 0.00 0.00 66.70 66.72 2jr5 h VAL 74 Cb 0.03 0.62 -0.07 0.00 -1.52 0.00 0.00 31.29 30.34 2jr5 h VAL 74 CO -0.02 0.37 0.47 -0.78 0.02 0.00 0.00 177.57 177.63 2jr5 h ASP 75 N 1.00 0.68 0.01 0.57 1.82 -0.25 0.31 116.42 120.56 2jr5 h ASP 75 Ca 0.21 0.04 -0.11 0.00 -0.39 0.00 0.00 57.03 56.78 2jr5 h ASP 75 Cb 0.40 -0.09 -0.01 0.00 0.68 0.00 0.00 39.33 40.30 2jr5 h ASP 75 CO 0.01 0.40 -0.33 0.11 -1.61 0.00 0.00 179.24 177.82 2jr5 h LYS 76 N 0.80 0.45 -0.43 0.28 1.57 -1.12 -1.50 116.57 116.63 2jr5 h LYS 76 Ca 0.39 -0.19 -0.05 0.00 -1.87 0.00 0.00 60.65 58.92 2jr5 h LYS 76 Cb 0.32 -0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.60 2jr5 h LYS 76 CO -0.23 0.73 0.08 0.82 -0.57 0.00 0.00 179.45 180.27 2jr5 h ILE 77 N 0.39 1.24 -0.85 1.86 2.04 -0.35 -2.55 117.51 119.29 2jr5 h ILE 77 Ca 0.05 -0.86 0.01 0.00 1.00 0.00 0.00 64.86 65.05 2jr5 h ILE 77 Cb 0.76 0.98 -0.04 0.00 -0.74 0.00 0.00 36.82 37.78 2jr5 h ILE 77 CO 0.06 0.30 0.56 0.58 0.00 0.00 0.00 178.15 179.65 2jr5 h VAL 78 N 0.57 1.21 -0.75 1.67 2.07 -0.18 0.10 116.25 120.94 2jr5 h VAL 78 Ca 0.13 -0.39 0.05 0.00 0.82 0.00 0.00 66.70 67.30 2jr5 h VAL 78 Cb 0.36 -0.03 -0.04 0.00 -1.52 0.00 0.00 31.29 30.06 2jr5 h VAL 78 CO 0.01 0.21 0.49 0.00 0.02 0.00 0.00 177.57 178.30 2jr5 h ALA 79 N 1.31 1.60 -0.15 1.67 0.00 -1.12 0.12 119.26 122.70 2jr5 h ALA 79 Ca 0.31 -0.03 -0.19 0.00 0.00 0.00 0.00 54.91 55.00 2jr5 h ALA 79 Cb -0.12 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 17.43 2jr5 h ALA 79 CO -0.07 0.31 -0.67 1.25 0.00 0.00 0.00 179.25 180.07 2jr5 h HIS 80 N 0.87 0.79 -0.31 0.00 6.17 -0.83 -3.15 115.15 118.70 2jr5 h HIS 80 Ca 0.31 -0.32 -0.10 0.00 0.71 0.00 0.00 60.37 60.97 2jr5 h HIS 80 Cb 0.12 -0.13 -0.01 0.00 2.52 0.00 0.00 27.41 29.91 2jr5 h HIS 80 CO -0.00 1.10 -0.21 -0.97 0.71 0.00 0.00 177.93 178.55 2jr5 h ASN 81 N 0.43 0.58 -0.96 3.26 -1.24 -0.16 -2.69 115.58 114.81 2jr5 h ASN 81 Ca -0.02 -0.19 0.13 0.00 0.71 0.00 0.00 56.30 56.93 2jr5 h ASN 81 Cb 1.26 -0.16 -0.08 0.00 0.73 0.00 0.00 38.32 40.07 2jr5 h ASN 81 CO 0.13 0.80 0.61 0.25 -1.29 0.00 0.00 177.43 177.92 2jr5 h LEU 82 N 0.52 0.81 -0.64 0.34 6.46 -0.75 0.49 115.31 122.53 2jr5 h LEU 82 Ca 0.08 0.05 -0.03 0.00 -0.12 0.00 0.00 57.88 57.85 2jr5 h LEU 82 Cb 0.65 -0.11 -0.03 0.00 -0.73 0.00 0.00 40.66 40.44 2jr5 h LEU 82 CO 0.05 0.41 0.28 0.28 -0.62 0.00 0.00 178.44 178.84 2jr5 h SER 83 N 0.86 0.87 -0.20 1.25 0.02 -1.51 -0.36 113.55 114.47 2jr5 h SER 83 Ca 0.48 -0.16 -0.04 0.00 -0.84 0.00 0.00 61.79 61.24 2jr5 h SER 83 Cb 0.61 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 62.91 2jr5 h SER 83 CO -0.25 0.78 0.02 0.11 -1.14 0.00 0.00 176.83 176.36 2jr5 h LYS 84 N 0.89 0.43 -0.02 3.45 1.57 -0.92 -0.28 116.57 121.70 2jr5 h LYS 84 Ca 0.22 -0.08 -0.19 0.00 -1.87 0.00 0.00 60.65 58.73 2jr5 h LYS 84 Cb 0.17 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.40 2jr5 h LYS 84 CO -0.02 0.44 -0.83 0.28 -0.57 0.00 0.00 179.45 178.75 2jr5 h VAL 85 N 0.43 1.45 -0.00 0.50 2.07 -0.62 -2.69 116.25 117.38 2jr5 h VAL 85 Ca 0.10 -2.45 0.00 0.00 0.82 0.00 0.00 66.70 65.17 2jr5 h VAL 85 Cb 0.24 2.35 0.00 0.00 -1.52 0.00 0.00 31.29 32.36 2jr5 h VAL 85 CO 0.00 0.72 -0.12 -2.11 0.02 0.00 0.00 177.57 176.08 2jr5 n ARG 86 N -3.72 0.35 0.00 1.57 1.85 -0.19 -3.64 116.66 112.88 2jr5 n ARG 86 Ca -0.04 -0.10 0.00 0.00 -1.00 0.00 0.00 57.85 56.72 2jr5 n ARG 86 Cb 0.77 -1.50 0.00 0.00 -1.05 0.00 0.00 32.46 30.68 2jr5 n ARG 86 CO 0.00 0.00 0.00 1.28 -0.01 0.00 0.00 177.63 178.90 2jr5 n LEU 87 N -1.24 1.78 -4.26 2.89 4.77 -0.16 -4.90 117.00 115.87 2jr5 n LEU 87 Ca 0.11 0.09 -0.38 0.00 -0.03 0.00 0.00 56.01 55.80 2jr5 n LEU 87 Cb 0.30 -0.12 -0.12 0.00 -2.33 0.00 0.00 43.42 41.15 2jr5 n LEU 87 CO 0.26 -0.12 -0.22 -1.61 -1.33 0.00 0.00 177.39 174.37 2jr5 s GLU 88 N -0.24 2.56 0.03 3.23 2.02 -1.03 -4.89 118.70 120.38 2jr5 s GLU 88 Ca 0.00 -1.29 0.00 0.00 0.02 0.00 0.00 54.97 53.70 2jr5 s GLU 88 Cb 0.00 -3.52 0.00 0.00 0.10 0.00 0.00 34.13 30.71 2jr5 s GLU 88 CO 0.00 -0.76 0.00 0.72 0.02 0.00 0.00 175.26 175.24 2jr5 n HIS 89 N 4.81 -3.46 -2.91 1.61 8.25 -1.26 -4.78 115.22 117.48 2jr5 n HIS 89 Ca -0.11 2.06 -0.43 0.00 -0.26 0.00 0.00 57.72 58.98 2jr5 n HIS 89 Cb 0.44 -3.31 -0.04 0.00 1.12 0.00 0.00 29.99 28.21 2jr5 n HIS 89 CO 0.00 0.00 0.00 -1.01 0.64 0.00 0.00 176.34 175.97 2jr5 s HIS 90 N -0.42 2.79 -0.38 4.41 0.09 -1.24 -4.75 115.29 115.80 2jr5 s HIS 90 Ca 0.00 -0.75 -0.05 0.00 -0.00 0.00 0.00 55.06 54.27 2jr5 s HIS 90 Cb 0.00 -4.25 0.08 0.00 -0.00 0.00 0.00 32.58 28.41 2jr5 s HIS 90 CO 0.00 -1.57 0.16 -1.01 -0.00 0.00 0.00 174.74 172.32 2jr5 s HIS 91 N 3.63 3.40 0.00 1.40 3.76 -1.26 -4.86 115.29 121.35 2jr5 s HIS 91 Ca 0.22 -1.90 0.00 0.00 -0.15 0.00 0.00 55.06 53.23 2jr5 s HIS 91 Cb -0.16 -2.75 0.00 0.00 1.11 0.00 0.00 32.58 30.77 2jr5 s HIS 91 CO 0.07 -0.86 0.43 1.58 -0.85 0.00 0.00 174.74 175.10 2jr5 n HIS 92 N 4.72 0.00 -2.79 1.40 -0.00 -1.26 -5.05 115.22 112.24 2jr5 n HIS 92 Ca -0.08 -0.07 -0.07 0.00 0.46 0.00 0.00 57.72 57.95 2jr5 n HIS 92 Cb 0.43 -0.01 0.01 0.00 -0.12 0.00 0.00 29.99 30.30 2jr5 n HIS 92 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52 2jr5 n HIS 93 N -0.07 -3.42 -0.31 1.57 8.25 -1.26 -5.28 115.22 114.70 2jr5 n HIS 93 Ca 0.00 1.39 0.00 0.00 -0.26 0.00 0.00 57.72 58.85 2jr5 n HIS 93 Cb 0.15 -4.00 0.00 0.00 1.12 0.00 0.00 29.99 27.26 2jr5 n HIS 93 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56