#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 3.16 0.94 1.12 5.04 -1.26 -5.09 117.35 121.26 2jr5 s TYR 2 Ca 0.00 -1.19 -0.12 0.00 -2.44 0.00 0.00 57.07 53.31 2jr5 s TYR 2 Cb 0.00 -2.22 0.16 0.00 0.35 0.00 0.00 41.96 40.25 2jr5 s TYR 2 CO 0.00 -0.64 1.11 0.95 -1.34 0.00 0.00 175.55 175.63 2jr5 s THR 3 N 1.44 2.15 0.38 4.34 -4.23 -1.26 -4.79 115.64 113.68 2jr5 s THR 3 Ca 0.01 0.05 0.11 0.00 -1.18 0.00 0.00 61.69 60.68 2jr5 s THR 3 Cb -0.18 -2.66 0.13 0.00 1.34 0.00 0.00 72.50 71.14 2jr5 s THR 3 CO 0.01 -0.06 1.88 0.00 -0.54 0.00 0.00 174.62 175.91 2jr5 h ALA 4 N -1.66 1.47 -0.63 3.99 0.00 -1.99 -0.28 119.26 120.16 2jr5 h ALA 4 Ca -0.52 -0.25 -0.05 0.00 0.00 0.00 0.00 54.91 54.08 2jr5 h ALA 4 Cb 1.32 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 19.02 2jr5 h ALA 4 CO 0.59 0.38 0.18 0.93 0.00 0.00 0.00 179.25 181.34 2jr5 h GLU 5 N 0.13 0.98 -0.01 0.00 5.08 -2.01 -2.64 114.58 116.11 2jr5 h GLU 5 Ca 0.02 -0.22 -0.11 0.00 -1.00 0.00 0.00 59.36 58.05 2jr5 h GLU 5 Cb 0.48 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.58 2jr5 h GLU 5 CO 0.03 0.88 -0.50 1.96 -1.00 0.00 0.00 179.01 180.38 2jr5 h GLN 6 N 0.90 0.02 -0.94 2.33 1.08 -1.71 -2.87 115.11 113.92 2jr5 h GLN 6 Ca 0.20 -0.01 0.08 0.00 -1.45 0.00 0.00 58.65 57.47 2jr5 h GLN 6 Cb 0.31 0.00 -0.07 0.00 -0.05 0.00 0.00 27.48 27.68 2jr5 h GLN 6 CO -0.00 0.52 0.61 0.87 -0.95 0.00 0.00 178.83 179.87 2jr5 h LYS 7 N 0.01 1.01 -0.59 1.46 1.79 -0.71 -1.22 116.57 118.33 2jr5 h LYS 7 Ca -0.00 -0.06 -0.02 0.00 -2.18 0.00 0.00 60.65 58.39 2jr5 h LYS 7 Cb 0.89 -0.23 -0.03 0.00 -1.58 0.00 0.00 32.23 31.29 2jr5 h LYS 7 CO 0.07 0.67 0.30 0.00 -1.08 0.00 0.00 179.45 179.41 2jr5 h ALA 8 N 1.51 1.43 -0.50 3.86 0.00 -1.36 -2.22 119.26 121.97 2jr5 h ALA 8 Ca 0.42 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 55.21 2jr5 h ALA 8 Cb 0.26 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 2jr5 h ALA 8 CO -0.17 0.46 0.26 0.00 0.00 0.00 0.00 179.25 179.80 2jr5 h ARG 9 N 0.82 0.69 -0.07 0.00 2.47 -1.26 0.58 114.38 117.61 2jr5 h ARG 9 Ca 0.21 -0.07 -0.05 0.00 -1.26 0.00 0.00 59.98 58.81 2jr5 h ARG 9 Cb 0.05 -0.14 0.00 0.00 -1.65 0.00 0.00 29.97 28.23 2jr5 h ARG 9 CO -0.03 0.52 -0.13 0.82 0.56 0.00 0.00 179.97 181.71 2jr5 h ILE 10 N 0.69 1.40 -0.59 2.04 2.04 -1.30 -2.60 117.51 119.20 2jr5 h ILE 10 Ca 0.18 -1.41 -0.07 0.00 1.00 0.00 0.00 64.86 64.56 2jr5 h ILE 10 Cb 0.04 2.16 -0.02 0.00 -0.74 0.00 0.00 36.82 38.25 2jr5 h ILE 10 CO -0.03 0.39 0.09 0.50 0.00 0.00 0.00 178.15 179.10 2jr5 h LYS 11 N -0.25 0.96 0.00 2.37 3.11 -1.07 -0.18 116.57 121.50 2jr5 h LYS 11 Ca 0.00 -0.24 -0.03 0.00 -2.81 0.00 0.00 60.65 57.57 2jr5 h LYS 11 Cb 0.70 -0.12 -0.00 0.00 -1.00 0.00 0.00 32.23 31.81 2jr5 h LYS 11 CO 0.03 0.90 -0.13 -1.49 -2.81 0.00 0.00 179.45 175.94 2jr5 h TRP 12 N 0.91 0.00 0.00 1.91 4.06 -0.94 -3.24 115.95 118.64 2jr5 h TRP 12 Ca 0.18 0.00 -0.00 0.00 2.06 0.00 0.00 58.89 61.13 2jr5 h TRP 12 Cb 0.41 0.00 -0.00 0.00 -1.00 0.00 0.00 29.16 28.57 2jr5 h TRP 12 CO 0.03 0.13 -1.93 0.00 -3.56 0.00 0.00 178.44 173.11 2jr5 n ALA 13 N -2.17 2.79 0.17 1.49 0.00 -0.81 -4.33 120.51 117.64 2jr5 n ALA 13 Ca 0.01 -0.50 0.04 0.00 0.00 0.00 0.00 53.44 52.98 2jr5 n ALA 13 Cb 0.40 -0.77 0.26 0.00 0.00 0.00 0.00 19.45 19.33 2jr5 n ALA 13 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2jr5 s ARG 15 N -3.51 2.50 0.15 0.00 1.04 -1.25 -4.47 118.95 113.41 2jr5 s ARG 15 Ca 0.00 0.27 0.00 0.00 -1.04 0.00 0.00 55.73 54.96 2jr5 s ARG 15 Cb 0.11 -2.02 0.00 0.00 -2.04 0.00 0.00 34.95 31.00 2jr5 s ARG 15 CO 0.71 -1.23 0.00 -2.13 -0.04 0.00 0.00 175.30 172.61 2jr5 n ARG 16 N -3.09 -0.89 0.00 3.89 3.00 -1.26 -4.90 116.66 113.40 2jr5 n ARG 16 Ca 0.07 0.71 0.00 0.00 -0.00 0.00 0.00 57.85 58.63 2jr5 n ARG 16 Cb 0.59 -0.94 0.00 0.00 0.00 0.00 0.00 32.46 32.10 2jr5 n ARG 16 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 2jr5 n GLY 17 N -2.15 2.08 2.65 5.14 0.00 -1.26 -4.62 105.19 107.04 2jr5 n GLY 17 Ca -0.01 -0.37 -0.22 0.00 0.00 0.00 0.00 46.02 45.42 2jr5 n GLY 17 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 2jr5 s MET 18 N 0.00 0.42 0.51 1.61 1.75 -1.26 -5.02 119.30 117.30 2jr5 s MET 18 Ca 0.00 -0.64 0.17 0.00 -1.25 0.00 0.00 55.69 53.96 2jr5 s MET 18 Cb 0.00 -0.91 1.26 0.00 2.84 0.00 0.00 34.83 38.02 2jr5 s MET 18 CO 0.00 -1.11 2.12 -0.07 -0.65 0.00 0.00 175.02 175.32 2jr5 h LEU 19 N 7.74 0.00 -1.35 4.11 3.38 -1.93 -0.97 115.31 126.29 2jr5 h LEU 19 Ca -0.06 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.84 2jr5 h LEU 19 Cb 1.03 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.77 2jr5 h LEU 19 CO 0.31 0.04 -0.32 -0.08 0.09 0.00 0.00 178.44 178.48 2jr5 h GLU 20 N 0.00 0.00 -0.09 1.13 4.81 -1.97 -2.89 114.58 115.57 2jr5 h GLU 20 Ca -0.00 0.00 -0.15 0.00 -0.13 0.00 0.00 59.36 59.07 2jr5 h GLU 20 Cb 0.07 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.44 2jr5 h GLU 20 CO 0.01 0.32 -0.62 -0.07 -0.73 0.00 0.00 179.01 177.92 2jr5 h LEU 21 N 0.00 0.35 -1.28 1.64 3.38 -1.56 -3.14 115.31 114.71 2jr5 h LEU 21 Ca -0.00 -0.21 0.21 0.00 0.09 0.00 0.00 57.88 57.97 2jr5 h LEU 21 Cb 0.58 -0.10 -0.09 0.00 0.09 0.00 0.00 40.66 41.14 2jr5 h LEU 21 CO 0.04 0.88 0.62 -0.78 0.09 0.00 0.00 178.44 179.30 2jr5 h ASP 22 N 0.23 0.57 -0.10 -0.43 3.58 -1.51 0.28 116.42 119.05 2jr5 h ASP 22 Ca -0.01 0.07 -0.02 0.00 0.42 0.00 0.00 57.03 57.49 2jr5 h ASP 22 Cb 1.14 -0.03 -0.01 0.00 1.72 0.00 0.00 39.33 42.15 2jr5 h ASP 22 CO 0.10 0.20 0.02 0.58 -2.88 0.00 0.00 179.24 177.26 2jr5 h VAL 23 N 0.55 1.10 0.00 2.25 2.07 -1.67 -3.11 116.25 117.44 2jr5 h VAL 23 Ca 0.54 -0.37 -0.11 0.00 0.82 0.00 0.00 66.70 67.58 2jr5 h VAL 23 Cb 1.12 0.95 -0.02 0.00 -1.52 0.00 0.00 31.29 31.82 2jr5 h VAL 23 CO -0.28 0.13 -1.82 1.33 0.02 0.00 0.00 177.57 176.94 2jr5 n VAL 24 N -4.42 0.42 -0.09 2.57 0.24 0.12 -4.52 118.33 112.66 2jr5 n VAL 24 Ca -0.00 -0.46 -0.08 0.00 -2.04 0.00 0.00 64.34 61.75 2jr5 n VAL 24 Cb 0.15 -0.18 -0.01 0.00 -1.47 0.00 0.00 33.84 32.33 2jr5 n VAL 24 CO 0.00 0.00 0.00 0.40 -2.14 0.00 0.00 176.83 175.09 2jr5 h ILE 25 N 0.00 1.03 0.25 1.34 1.08 -0.49 -0.95 117.51 119.77 2jr5 h ILE 25 Ca -0.17 -0.12 -0.01 0.00 -0.39 0.00 0.00 64.86 64.17 2jr5 h ILE 25 Cb 1.21 0.64 0.00 0.00 -3.07 0.00 0.00 36.82 35.60 2jr5 h ILE 25 CO 0.01 0.07 -0.12 0.24 -0.69 0.00 0.00 178.15 177.66 2jr5 h MET 26 N 0.36 -0.32 -0.91 2.37 2.86 -1.80 -0.16 114.93 117.34 2jr5 h MET 26 Ca 0.12 0.02 0.09 0.00 -2.06 0.00 0.00 59.70 57.87 2jr5 h MET 26 Cb 0.00 0.07 -0.07 0.00 0.06 0.00 0.00 31.60 31.66 2jr5 h MET 26 CO -0.06 -0.16 0.56 -1.35 1.06 0.00 0.00 176.91 176.96 2jr5 h PRO 27 N -0.39 0.93 -0.54 -0.22 0.11 -1.77 -2.07 132.00 128.04 2jr5 h PRO 27 Ca -0.03 -0.06 -0.04 0.00 0.11 0.00 0.00 66.00 65.98 2jr5 h PRO 27 Cb 0.30 -0.21 -0.03 0.00 0.11 0.00 0.00 31.00 31.18 2jr5 h PRO 27 CO 0.06 0.61 0.18 0.74 -0.21 0.00 0.00 178.00 179.38 2jr5 h PHE 28 N 0.96 0.81 -0.82 0.65 0.04 -0.86 -2.24 116.94 115.47 2jr5 h PHE 28 Ca 0.42 -0.05 -0.01 0.00 2.80 0.00 0.00 57.97 61.12 2jr5 h PHE 28 Cb 0.31 -0.24 -0.04 0.00 2.20 0.00 0.00 35.95 38.17 2jr5 h PHE 28 CO -0.03 0.65 0.46 0.35 -0.60 0.00 0.00 178.31 179.15 2jr5 h PHE 29 N 0.78 1.11 -0.48 -0.55 3.57 -0.33 0.90 116.94 121.94 2jr5 h PHE 29 Ca 0.18 -0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.67 2jr5 h PHE 29 Cb 0.22 -0.36 -0.03 0.00 2.79 0.00 0.00 35.95 38.57 2jr5 h PHE 29 CO 0.01 0.76 0.31 0.93 -2.23 0.00 0.00 178.31 178.09 2jr5 h GLU 30 N 1.15 0.61 0.09 1.11 5.08 -1.08 0.34 114.58 121.88 2jr5 h GLU 30 Ca 0.29 -0.04 -0.00 0.00 -1.00 0.00 0.00 59.36 58.61 2jr5 h GLU 30 Cb 0.00 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.12 2jr5 h GLU 30 CO -0.05 0.40 -0.04 0.93 -1.00 0.00 0.00 179.01 179.25 2jr5 h GLU 31 N 0.63 -0.12 0.00 2.33 4.39 -1.02 -3.23 114.58 117.56 2jr5 h GLU 31 Ca 0.18 0.01 -0.06 0.00 0.34 0.00 0.00 59.36 59.82 2jr5 h GLU 31 Cb -0.06 0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 28.61 2jr5 h GLU 31 CO -0.05 0.21 -0.31 0.00 -1.16 0.00 0.00 179.01 177.70 2jr5 h PHE 33 N 0.00 0.61 0.00 0.00 3.57 -0.94 0.20 116.94 120.38 2jr5 h PHE 33 Ca -0.00 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.50 2jr5 h PHE 33 Cb 0.91 -0.19 -0.00 0.00 2.79 0.00 0.00 35.95 39.46 2jr5 h PHE 33 CO 0.00 0.20 -0.06 0.22 -2.23 0.00 0.00 178.31 176.44 2jr5 h ASP 34 N 0.49 0.00 -0.00 0.41 3.58 -1.63 -2.96 116.42 116.31 2jr5 h ASP 34 Ca 0.44 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.89 2jr5 h ASP 34 Cb 0.96 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.01 2jr5 h ASP 34 CO -0.17 0.06 -0.24 -1.20 -2.88 0.00 0.00 179.24 174.80 2jr5 n SER 35 N -3.56 0.75 -4.63 2.28 7.64 0.52 -5.02 113.62 111.61 2jr5 n SER 35 Ca -0.02 -0.87 -0.26 0.00 1.01 0.00 0.00 58.87 58.73 2jr5 n SER 35 Cb 0.18 0.70 -0.08 0.00 -1.01 0.00 0.00 64.21 64.00 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 -1.85 3.19 0.00 -3.43 1.43 -0.21 -5.12 118.68 112.68 2jr5 s LEU 36 Ca 0.05 -0.50 0.01 0.00 -1.03 0.00 0.00 54.13 52.65 2jr5 s LEU 36 Cb 0.06 -1.82 0.01 0.00 0.03 0.00 0.00 46.19 44.46 2jr5 s LEU 36 CO 0.24 0.07 0.05 0.35 0.23 0.00 0.00 176.35 177.30 2jr5 n THR 37 N -0.23 0.00 -0.37 5.49 -2.24 -1.26 -4.84 114.28 110.83 2jr5 n THR 37 Ca -0.09 -0.69 0.06 0.00 -2.27 0.00 0.00 64.05 61.05 2jr5 n THR 37 Cb 0.56 -0.07 0.22 0.00 -2.10 0.00 0.00 70.33 68.94 2jr5 n THR 37 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 2jr5 h GLU 38 N 0.00 1.02 -0.00 -0.78 4.39 -1.99 0.93 114.58 118.14 2jr5 h GLU 38 Ca -0.12 -0.06 0.01 0.00 0.34 0.00 0.00 59.36 59.53 2jr5 h GLU 38 Cb 0.38 -0.23 -0.01 0.00 -0.10 0.00 0.00 28.75 28.80 2jr5 h GLU 38 CO 0.19 0.67 -0.03 0.66 -1.16 0.00 0.00 179.01 179.35 2jr5 h SER 39 N 1.05 -0.08 -0.45 1.42 4.64 -1.99 0.29 113.55 118.42 2jr5 h SER 39 Ca 0.48 0.01 -0.08 0.00 -0.47 0.00 0.00 61.79 61.73 2jr5 h SER 39 Cb 0.40 0.03 -0.02 0.00 -0.31 0.00 0.00 62.40 62.51 2jr5 h SER 39 CO -0.24 -0.04 -0.00 -0.33 -0.87 0.00 0.00 176.83 175.34 2jr5 h GLU 40 N -0.05 0.87 -0.83 4.77 3.07 -1.77 -2.23 114.58 118.41 2jr5 h GLU 40 Ca 0.01 -0.25 -0.01 0.00 -0.50 0.00 0.00 59.36 58.61 2jr5 h GLU 40 Cb 0.06 -0.09 -0.04 0.00 -0.84 0.00 0.00 28.75 27.84 2jr5 h GLU 40 CO -0.03 0.87 0.47 1.96 -1.40 0.00 0.00 179.01 180.88 2jr5 h GLN 41 N 0.81 1.15 -0.37 2.33 4.20 -0.34 -0.57 115.11 122.32 2jr5 h GLN 41 Ca 0.15 -0.13 -0.06 0.00 0.06 0.00 0.00 58.65 58.67 2jr5 h GLN 41 Cb 0.49 -0.23 -0.01 0.00 0.30 0.00 0.00 27.48 28.02 2jr5 h GLN 41 CO 0.02 0.84 -0.02 0.22 -0.67 0.00 0.00 178.83 179.22 2jr5 h ASP 42 N 1.15 0.66 -0.95 1.46 3.58 -0.14 -0.35 116.42 121.83 2jr5 h ASP 42 Ca 0.29 -0.32 0.01 0.00 0.42 0.00 0.00 57.03 57.43 2jr5 h ASP 42 Cb 0.01 -0.18 -0.05 0.00 1.72 0.00 0.00 39.33 40.84 2jr5 h ASP 42 CO -0.05 0.82 0.63 0.44 -2.88 0.00 0.00 179.24 178.20 2jr5 h ASP 43 N 0.48 1.10 -0.12 2.28 3.32 -1.17 0.24 116.42 122.55 2jr5 h ASP 43 Ca 0.10 -0.03 -0.01 0.00 0.02 0.00 0.00 57.03 57.11 2jr5 h ASP 43 Cb 0.49 -0.27 -0.01 0.00 0.22 0.00 0.00 39.33 39.76 2jr5 h ASP 43 CO 0.02 0.80 0.04 0.15 -1.72 0.00 0.00 179.24 178.53 2jr5 h PHE 44 N 1.29 0.19 -0.53 4.55 3.57 -0.81 -2.13 116.94 123.07 2jr5 h PHE 44 Ca 0.35 -0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.79 2jr5 h PHE 44 Cb -0.14 -0.05 -0.03 0.00 2.79 0.00 0.00 35.95 38.52 2jr5 h PHE 44 CO -0.00 0.31 0.18 0.28 -2.23 0.00 0.00 178.31 176.84 2jr5 h VAL 45 N 0.01 1.21 -0.57 1.41 2.07 -0.81 -1.69 116.25 117.87 2jr5 h VAL 45 Ca 0.04 -0.68 -0.01 0.00 0.82 0.00 0.00 66.70 66.87 2jr5 h VAL 45 Cb 0.21 0.61 -0.03 0.00 -1.52 0.00 0.00 31.29 30.56 2jr5 h VAL 45 CO -0.00 0.26 0.33 0.00 0.02 0.00 0.00 177.57 178.18 2jr5 h ALA 46 N 1.43 1.50 -0.38 1.67 0.00 -0.72 -1.57 119.26 121.20 2jr5 h ALA 46 Ca 0.18 -0.08 -0.12 0.00 0.00 0.00 0.00 54.91 54.89 2jr5 h ALA 46 Cb 0.20 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 2jr5 h ALA 46 CO -0.01 0.43 -0.25 -0.07 0.00 0.00 0.00 179.25 179.35 2jr5 h LEU 47 N 0.79 0.78 -1.93 0.00 3.38 -0.65 -3.04 115.31 114.63 2jr5 h LEU 47 Ca 0.21 -0.29 -0.01 0.00 0.09 0.00 0.00 57.88 57.87 2jr5 h LEU 47 Cb -0.00 -0.22 -0.00 0.00 0.09 0.00 0.00 40.66 40.53 2jr5 h LEU 47 CO -0.04 1.00 -0.06 -0.07 0.09 0.00 0.00 178.44 179.36 2jr5 h LEU 48 N 0.66 0.00 -0.22 1.67 3.38 -0.58 0.14 115.31 120.36 2jr5 h LEU 48 Ca 0.09 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.06 2jr5 h LEU 48 Cb 0.76 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.51 2jr5 h LEU 48 CO 0.06 0.06 0.00 -0.62 0.09 0.00 0.00 178.44 178.03 2jr5 n GLU 49 N -3.28 0.15 -1.11 1.13 -0.58 -1.04 -4.68 120.64 111.22 2jr5 n GLU 49 Ca -0.01 0.25 0.00 0.00 -0.42 0.00 0.00 57.16 56.98 2jr5 n GLU 49 Cb 0.24 -1.72 0.00 0.00 -0.57 0.00 0.00 31.44 29.39 2jr5 n GLU 49 CO 0.00 0.00 0.00 0.43 -0.48 0.00 0.00 177.13 177.08 2jr5 n SER 50 N -1.98 1.65 -3.10 1.62 7.64 0.04 -5.14 113.62 114.34 2jr5 n SER 50 Ca 0.04 -0.56 -0.17 0.00 1.01 0.00 0.00 58.87 59.20 2jr5 n SER 50 Cb 0.31 0.00 0.12 0.00 -1.01 0.00 0.00 64.21 63.62 2jr5 n SER 50 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 2jr5 n ASP 51 N -0.75 0.06 -2.68 6.43 9.92 -1.26 -4.98 116.55 123.29 2jr5 n ASP 51 Ca 0.00 -1.28 -0.27 0.00 -0.53 0.00 0.00 54.79 52.70 2jr5 n ASP 51 Cb 0.00 -0.59 -0.01 0.00 -0.64 0.00 0.00 41.12 39.88 2jr5 n ASP 51 CO 0.00 0.00 0.00 -0.90 0.13 0.00 0.00 177.20 176.43 2jr5 n ASP 52 N -3.49 4.74 0.14 -2.24 5.75 -1.26 -4.82 116.55 115.36 2jr5 n ASP 52 Ca 0.10 -3.71 -0.12 0.00 -0.01 0.00 0.00 54.79 51.04 2jr5 n ASP 52 Cb 0.33 -0.52 -0.08 0.00 -1.03 0.00 0.00 41.12 39.83 2jr5 n ASP 52 CO 0.00 0.00 0.00 1.55 -0.11 0.00 0.00 177.20 178.64 2jr5 h PRO 53 N 2.76 -0.37 -0.19 0.11 0.13 -1.97 0.94 132.00 133.41 2jr5 h PRO 53 Ca 0.25 0.03 -0.14 0.00 -0.87 0.00 0.00 66.00 65.27 2jr5 h PRO 53 Cb 0.74 0.08 -0.01 0.00 0.13 0.00 0.00 31.00 31.94 2jr5 h PRO 53 CO 0.86 -0.03 -0.46 0.38 -0.23 0.00 0.00 178.00 178.52 2jr5 h ASP 54 N -0.83 0.51 -0.00 1.44 2.03 -1.91 -0.85 116.42 116.80 2jr5 h ASP 54 Ca -0.04 -0.24 -0.00 0.00 -0.73 0.00 0.00 57.03 56.02 2jr5 h ASP 54 Cb 0.51 -0.14 -0.00 0.00 -0.83 0.00 0.00 39.33 38.87 2jr5 h ASP 54 CO 0.06 0.89 0.00 0.25 -1.03 0.00 0.00 179.24 179.42 2jr5 h LEU 55 N 0.38 0.01 -1.12 0.15 6.46 -1.93 -1.95 115.31 117.30 2jr5 h LEU 55 Ca 0.02 -0.14 -0.01 0.00 -0.12 0.00 0.00 57.88 57.63 2jr5 h LEU 55 Cb 0.95 -0.00 -0.04 0.00 -0.73 0.00 0.00 40.66 40.84 2jr5 h LEU 55 CO 0.08 0.15 0.43 0.15 -0.62 0.00 0.00 178.44 178.62 2jr5 h PHE 56 N -0.13 1.01 -0.50 1.25 3.57 -0.71 -2.61 116.94 118.82 2jr5 h PHE 56 Ca 0.00 -0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.49 2jr5 h PHE 56 Cb 0.14 -0.33 -0.02 0.00 2.79 0.00 0.00 35.95 38.53 2jr5 h PHE 56 CO -0.03 0.69 0.30 0.00 -2.23 0.00 0.00 178.31 177.04 2jr5 h ALA 57 N 1.43 0.64 0.00 2.41 0.00 -0.81 -0.95 119.26 121.97 2jr5 h ALA 57 Ca 0.27 -0.06 -0.12 0.00 0.00 0.00 0.00 54.91 55.00 2jr5 h ALA 57 Cb 0.00 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 2jr5 h ALA 57 CO -0.05 0.12 -0.55 -1.49 0.00 0.00 0.00 179.25 177.28 2jr5 h TRP 58 N 0.67 0.00 -0.37 0.00 4.06 -1.14 0.33 115.95 119.50 2jr5 h TRP 58 Ca 0.18 0.00 -0.07 0.00 2.06 0.00 0.00 58.89 61.06 2jr5 h TRP 58 Cb -0.01 0.00 -0.01 0.00 -1.00 0.00 0.00 29.16 28.13 2jr5 h TRP 58 CO -0.03 0.55 -0.04 0.28 -3.56 0.00 0.00 178.44 175.64 2jr5 h VAL 59 N 0.00 1.27 0.00 1.49 2.07 -1.08 -2.97 116.25 117.03 2jr5 h VAL 59 Ca -0.01 -1.07 0.00 0.00 0.82 0.00 0.00 66.70 66.45 2jr5 h VAL 59 Cb 1.05 1.22 0.00 0.00 -1.52 0.00 0.00 31.29 32.04 2jr5 h VAL 59 CO 0.07 0.35 0.00 0.24 0.02 0.00 0.00 177.57 178.26 2jr5 h MET 60 N 0.48 0.00 0.00 1.57 2.86 -0.93 -3.47 114.93 115.44 2jr5 h MET 60 Ca 0.10 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.74 2jr5 h MET 60 Cb 0.52 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.18 2jr5 h MET 60 CO 0.03 0.00 0.00 0.41 1.06 0.00 0.00 176.91 178.41 2jr5 n GLY 61 N 0.91 0.62 2.64 8.32 0.00 0.82 -5.03 105.19 113.46 2jr5 n GLY 61 Ca 0.04 -0.76 -0.20 0.00 0.00 0.00 0.00 46.02 45.09 2jr5 n GLY 61 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2jr5 s HIS 62 N -2.00 0.07 0.00 1.61 3.76 0.72 -4.99 115.29 114.46 2jr5 s HIS 62 Ca 0.00 -1.24 0.00 0.00 -0.15 0.00 0.00 55.06 53.67 2jr5 s HIS 62 Cb 0.00 -0.55 0.00 0.00 1.11 0.00 0.00 32.58 33.14 2jr5 s HIS 62 CO 0.00 -0.94 0.00 0.41 -0.85 0.00 0.00 174.74 173.36 2jr5 n GLY 63 N 3.87 2.22 3.28 -2.22 0.00 -1.26 -4.60 105.19 106.49 2jr5 n GLY 63 Ca 0.15 -1.08 -0.31 0.00 0.00 0.00 0.00 46.02 44.78 2jr5 n GLY 63 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 2jr5 s ARG 64 N -2.00 2.36 0.19 1.61 3.00 -1.26 -4.72 118.95 118.12 2jr5 s ARG 64 Ca 0.00 -0.90 -0.07 0.00 -1.00 0.00 0.00 55.73 53.76 2jr5 s ARG 64 Cb 0.00 -2.09 -0.06 0.00 0.00 0.00 0.00 34.95 32.80 2jr5 s ARG 64 CO 0.00 0.44 0.46 0.00 0.00 0.00 0.00 175.30 176.20 2jr5 h GLU 66 N 2.60 1.20 -3.36 0.00 4.39 -2.00 -3.44 114.58 113.97 2jr5 h GLU 66 Ca -0.46 -0.07 -0.08 0.00 0.34 0.00 0.00 59.36 59.08 2jr5 h GLU 66 Cb 1.17 -0.27 -0.15 0.00 -0.10 0.00 0.00 28.75 29.40 2jr5 h GLU 66 CO 0.71 0.79 -0.20 0.54 -1.16 0.00 0.00 179.01 179.69 2jr5 s ASN 67 N -6.02 -0.14 0.21 1.42 2.20 -1.26 -5.04 114.94 106.30 2jr5 s ASN 67 Ca -0.13 -0.26 0.25 0.00 -0.94 0.00 0.00 52.86 51.78 2jr5 s ASN 67 Cb 0.17 0.40 0.90 0.00 -2.00 0.00 0.00 41.25 40.71 2jr5 s ASN 67 CO 0.81 -0.70 1.75 0.18 -2.94 0.00 0.00 177.10 176.19 2jr5 n LEU 68 N 0.26 0.68 -0.08 3.54 4.77 -1.26 -2.50 117.00 122.40 2jr5 n LEU 68 Ca -0.17 0.60 -0.10 0.00 -0.03 0.00 0.00 56.01 56.31 2jr5 n LEU 68 Cb 0.61 -0.44 -0.03 0.00 -2.33 0.00 0.00 43.42 41.24 2jr5 n LEU 68 CO 0.20 -0.32 0.93 1.23 -1.33 0.00 0.00 177.39 178.10 2jr5 h GLY 69 N 3.60 0.40 0.91 -0.72 0.00 -1.99 0.19 103.07 105.46 2jr5 h GLY 69 Ca 0.00 -0.19 -0.07 0.00 0.00 0.00 0.00 47.33 47.07 2jr5 h GLY 69 CO 0.00 0.18 -0.07 1.41 0.00 0.00 0.00 176.54 178.05 2jr5 h LEU 70 N 0.32 0.62 -1.90 3.11 3.38 -1.92 -3.05 115.31 115.87 2jr5 h LEU 70 Ca 0.09 -0.36 -0.01 0.00 0.09 0.00 0.00 57.88 57.69 2jr5 h LEU 70 Cb 0.08 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 40.65 2jr5 h LEU 70 CO -0.01 0.84 -0.06 0.00 0.09 0.00 0.00 178.44 179.29 2jr5 h ALA 71 N 0.80 1.86 -0.86 1.53 0.00 -1.33 -1.86 119.26 119.40 2jr5 h ALA 71 Ca 0.08 -0.06 0.01 0.00 0.00 0.00 0.00 54.91 54.94 2jr5 h ALA 71 Cb 0.57 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.30 2jr5 h ALA 71 CO 0.03 0.08 0.57 0.00 0.00 0.00 0.00 179.25 179.93 2jr5 h ALA 72 N 1.94 1.09 -0.41 0.00 0.00 -0.50 0.14 119.26 121.52 2jr5 h ALA 72 Ca -0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 54.82 2jr5 h ALA 72 Cb 0.12 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 17.54 2jr5 h ALA 72 CO 0.01 0.51 0.15 0.52 0.00 0.00 0.00 179.25 180.43 2jr5 h MET 73 N 1.17 0.62 -0.80 0.00 2.86 -1.40 -2.62 114.93 114.77 2jr5 h MET 73 Ca 0.32 -0.12 -0.02 0.00 -2.06 0.00 0.00 59.70 57.82 2jr5 h MET 73 Cb -0.13 -0.10 -0.04 0.00 0.06 0.00 0.00 31.60 31.40 2jr5 h MET 73 CO -0.07 0.60 0.43 0.28 1.06 0.00 0.00 176.91 179.21 2jr5 h VAL 74 N 0.51 1.24 -1.00 -2.22 2.07 -1.27 -2.54 116.25 113.05 2jr5 h VAL 74 Ca 0.13 -0.60 0.05 0.00 0.82 0.00 0.00 66.70 67.10 2jr5 h VAL 74 Cb 0.22 0.18 -0.06 0.00 -1.52 0.00 0.00 31.29 30.11 2jr5 h VAL 74 CO -0.01 0.27 0.65 -0.78 0.02 0.00 0.00 177.57 177.72 2jr5 h ASP 75 N 1.11 1.06 -0.48 0.57 3.58 -0.47 0.24 116.42 122.04 2jr5 h ASP 75 Ca 0.28 -0.00 -0.11 0.00 0.42 0.00 0.00 57.03 57.62 2jr5 h ASP 75 Cb 0.04 -0.23 -0.01 0.00 1.72 0.00 0.00 39.33 40.84 2jr5 h ASP 75 CO -0.04 0.71 -0.14 0.11 -2.88 0.00 0.00 179.24 177.00 2jr5 h LYS 76 N 1.22 0.94 -0.31 0.28 1.79 -1.11 1.00 116.57 120.38 2jr5 h LYS 76 Ca 0.41 -0.37 -0.03 0.00 -2.18 0.00 0.00 60.65 58.48 2jr5 h LYS 76 Cb 0.06 -0.05 -0.01 0.00 -1.58 0.00 0.00 32.23 30.65 2jr5 h LYS 76 CO -0.14 1.03 0.07 0.82 -1.08 0.00 0.00 179.45 180.14 2jr5 h ILE 77 N 0.78 1.23 -0.83 1.86 2.04 -0.96 -1.69 117.51 119.94 2jr5 h ILE 77 Ca 0.12 -0.77 -0.03 0.00 1.00 0.00 0.00 64.86 65.19 2jr5 h ILE 77 Cb 0.70 1.13 -0.04 0.00 -0.74 0.00 0.00 36.82 37.87 2jr5 h ILE 77 CO 0.05 0.25 0.42 0.58 0.00 0.00 0.00 178.15 179.45 2jr5 h VAL 78 N 0.34 1.25 -0.67 1.67 2.07 -0.40 0.25 116.25 120.76 2jr5 h VAL 78 Ca 0.10 -0.68 -0.00 0.00 0.82 0.00 0.00 66.70 66.94 2jr5 h VAL 78 Cb 0.32 0.17 -0.03 0.00 -1.52 0.00 0.00 31.29 30.22 2jr5 h VAL 78 CO 0.00 0.29 0.42 0.00 0.02 0.00 0.00 177.57 178.31 2jr5 h ALA 79 N 1.28 0.86 -0.19 1.67 0.00 -0.57 0.30 119.26 122.62 2jr5 h ALA 79 Ca 0.29 -0.07 -0.16 0.00 0.00 0.00 0.00 54.91 54.97 2jr5 h ALA 79 Cb 0.08 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 2jr5 h ALA 79 CO -0.04 0.32 -0.55 1.25 0.00 0.00 0.00 179.25 180.23 2jr5 h HIS 80 N 0.92 0.69 -0.24 0.00 6.17 -0.85 -3.01 115.15 118.82 2jr5 h HIS 80 Ca 0.24 -0.24 -0.07 0.00 0.71 0.00 0.00 60.37 61.01 2jr5 h HIS 80 Cb -0.05 -0.13 -0.01 0.00 2.52 0.00 0.00 27.41 29.73 2jr5 h HIS 80 CO -0.02 0.97 -0.16 -0.97 0.71 0.00 0.00 177.93 178.47 2jr5 h ASN 81 N 0.42 0.40 -0.97 3.26 -1.24 0.10 -2.97 115.58 114.59 2jr5 h ASN 81 Ca 0.01 -0.10 0.14 0.00 0.71 0.00 0.00 56.30 57.06 2jr5 h ASN 81 Cb 1.09 -0.11 -0.08 0.00 0.73 0.00 0.00 38.32 39.95 2jr5 h ASN 81 CO 0.10 0.58 0.61 0.25 -1.29 0.00 0.00 177.43 177.69 2jr5 h LEU 82 N 0.38 0.80 -0.91 0.34 5.85 -0.27 0.30 115.31 121.79 2jr5 h LEU 82 Ca 0.07 0.06 -0.08 0.00 0.84 0.00 0.00 57.88 58.77 2jr5 h LEU 82 Cb 0.50 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.41 2jr5 h LEU 82 CO 0.03 0.39 -0.05 -1.28 -0.34 0.00 0.00 178.44 177.19 2jr5 h SER 83 N 0.83 0.73 -0.07 1.25 0.87 -1.62 -2.08 113.55 113.46 2jr5 h SER 83 Ca 0.50 -0.19 -0.07 0.00 -1.23 0.00 0.00 61.79 60.80 2jr5 h SER 83 Cb 0.67 -0.19 -0.01 0.00 -0.44 0.00 0.00 62.40 62.42 2jr5 h SER 83 CO -0.27 0.82 -0.14 0.11 -0.53 0.00 0.00 176.83 176.82 2jr5 h LYS 84 N 0.69 0.41 -0.47 2.24 1.57 -0.58 0.15 116.57 120.58 2jr5 h LYS 84 Ca 0.13 -0.11 -0.06 0.00 -1.87 0.00 0.00 60.65 58.73 2jr5 h LYS 84 Cb 0.49 -0.04 -0.02 0.00 0.08 0.00 0.00 32.23 32.74 2jr5 h LYS 84 CO 0.03 0.55 0.03 0.28 -0.57 0.00 0.00 179.45 179.77 2jr5 h VAL 85 N 0.38 1.23 0.01 0.50 2.07 -0.23 0.43 116.25 120.64 2jr5 h VAL 85 Ca 0.07 -0.92 -0.05 0.00 0.82 0.00 0.00 66.70 66.62 2jr5 h VAL 85 Cb 0.48 0.84 0.00 0.00 -1.52 0.00 0.00 31.29 31.09 2jr5 h VAL 85 CO 0.03 0.33 -0.20 -0.09 0.02 0.00 0.00 177.57 177.65 2jr5 h ARG 86 N 0.71 0.12 0.06 1.57 9.65 -0.85 -3.34 114.38 122.29 2jr5 h ARG 86 Ca 0.15 -0.14 -0.00 0.00 -1.10 0.00 0.00 59.98 58.88 2jr5 h ARG 86 Cb 0.39 0.04 0.00 0.00 -1.39 0.00 0.00 29.97 29.01 2jr5 h ARG 86 CO 0.01 0.92 -0.03 1.25 2.80 0.00 0.00 179.97 184.93 2jr5 h LEU 87 N -0.62 -0.06 -7.85 3.80 6.46 -0.66 -3.35 115.31 113.03 2jr5 h LEU 87 Ca -0.03 -0.21 -0.75 0.00 -0.12 0.00 0.00 57.88 56.77 2jr5 h LEU 87 Cb 1.00 0.02 -0.22 0.00 -0.73 0.00 0.00 40.66 40.72 2jr5 h LEU 87 CO 0.04 0.17 0.51 -1.61 -0.62 0.00 0.00 178.44 176.93 2jr5 s GLU 88 N -5.26 3.70 -0.27 1.25 2.02 0.15 -5.00 118.70 115.30 2jr5 s GLU 88 Ca -0.14 -2.30 -0.30 0.00 0.02 0.00 0.00 54.97 52.25 2jr5 s GLU 88 Cb 0.04 -4.67 -0.07 0.00 0.10 0.00 0.00 34.13 29.52 2jr5 s GLU 88 CO 0.65 -1.50 2.22 -2.39 0.02 0.00 0.00 175.26 174.26 2jr5 n HIS 89 N 4.92 1.82 -0.04 1.61 1.44 -1.25 -4.53 115.22 119.19 2jr5 n HIS 89 Ca 0.20 0.01 -0.07 0.00 -2.01 0.00 0.00 57.72 55.86 2jr5 n HIS 89 Cb 0.47 -2.66 -0.03 0.00 0.12 0.00 0.00 29.99 27.89 2jr5 n HIS 89 CO 0.00 0.00 0.00 0.72 -2.81 0.00 0.00 176.34 174.25 2jr5 n HIS 90 N 11.18 0.00 -1.54 -1.40 8.25 -1.26 -4.95 115.22 125.50 2jr5 n HIS 90 Ca 0.34 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.80 2jr5 n HIS 90 Cb 0.38 -0.27 0.00 0.00 1.12 0.00 0.00 29.99 31.21 2jr5 n HIS 90 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 2jr5 n HIS 91 N -3.15 0.00 -3.95 4.41 1.44 -1.26 -5.13 115.22 107.58 2jr5 n HIS 91 Ca -0.14 0.00 -0.09 0.00 -2.01 0.00 0.00 57.72 55.48 2jr5 n HIS 91 Cb 0.62 0.03 -0.09 0.00 0.12 0.00 0.00 29.99 30.66 2jr5 n HIS 91 CO 0.00 0.00 0.00 -1.01 -2.81 0.00 0.00 176.34 172.52 2jr5 s HIS 92 N 0.00 0.25 0.19 -1.40 4.02 -1.26 -5.17 115.29 111.91 2jr5 s HIS 92 Ca 0.00 -0.59 -0.04 0.00 1.02 0.00 0.00 55.06 55.45 2jr5 s HIS 92 Cb 0.00 -0.17 0.02 0.00 -1.02 0.00 0.00 32.58 31.40 2jr5 s HIS 92 CO 0.00 -0.37 0.33 -2.39 1.02 0.00 0.00 174.74 173.33 2jr5 n HIS 93 N 0.67 -1.36 -1.68 1.40 -0.00 -1.26 -4.63 115.22 108.36 2jr5 n HIS 93 Ca -0.18 -1.07 0.00 0.00 -0.00 0.00 0.00 57.72 56.47 2jr5 n HIS 93 Cb 0.59 0.39 0.00 0.00 -0.00 0.00 0.00 29.99 30.96 2jr5 n HIS 93 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92