#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 2.28 0.02 2.03 5.04 -1.26 -5.05 117.35 120.40 2jr5 s TYR 2 Ca 0.00 -1.18 0.00 0.00 -2.44 0.00 0.00 57.07 53.45 2jr5 s TYR 2 Cb 0.00 -1.61 -0.00 0.00 0.35 0.00 0.00 41.96 40.70 2jr5 s TYR 2 CO 0.00 -0.59 0.00 0.25 -1.34 0.00 0.00 175.55 173.87 2jr5 n THR 3 N 4.35 0.00 -0.24 4.34 -2.24 -1.26 -5.01 114.28 114.22 2jr5 n THR 3 Ca -0.19 -0.09 0.06 0.00 -2.27 0.00 0.00 64.05 61.56 2jr5 n THR 3 Cb 0.51 0.03 0.31 0.00 -2.10 0.00 0.00 70.33 69.07 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 1.02 1.63 -0.57 6.98 0.00 -2.00 -1.63 119.26 124.70 2jr5 h ALA 4 Ca -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.88 2jr5 h ALA 4 Cb 0.05 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.59 2jr5 h ALA 4 CO 0.02 0.23 0.36 1.49 0.00 0.00 0.00 179.25 181.35 2jr5 h GLU 5 N 0.87 0.77 -0.20 0.00 4.81 -2.00 -0.67 114.58 118.15 2jr5 h GLU 5 Ca 0.36 -0.06 -0.08 0.00 -0.13 0.00 0.00 59.36 59.44 2jr5 h GLU 5 Cb 0.27 -0.17 -0.01 0.00 0.63 0.00 0.00 28.75 29.47 2jr5 h GLU 5 CO -0.13 0.54 -0.23 1.96 -0.73 0.00 0.00 179.01 180.42 2jr5 h GLN 6 N 0.77 0.36 -0.33 1.92 7.50 -1.73 -2.50 115.11 121.11 2jr5 h GLN 6 Ca 0.21 -0.12 -0.07 0.00 0.50 0.00 0.00 58.65 59.17 2jr5 h GLN 6 Cb -0.04 -0.03 -0.02 0.00 0.05 0.00 0.00 27.48 27.44 2jr5 h GLN 6 CO -0.04 0.58 -0.08 0.87 -1.50 0.00 0.00 178.83 178.66 2jr5 h LYS 7 N 0.33 0.55 -0.71 1.46 1.57 -0.44 -2.46 116.57 116.87 2jr5 h LYS 7 Ca 0.05 -0.15 -0.03 0.00 -1.87 0.00 0.00 60.65 58.66 2jr5 h LYS 7 Cb 0.59 -0.06 -0.03 0.00 0.08 0.00 0.00 32.23 32.81 2jr5 h LYS 7 CO 0.04 0.63 0.33 0.00 -0.57 0.00 0.00 179.45 179.88 2jr5 h ALA 8 N 1.41 1.25 -0.68 3.86 0.00 -0.71 -0.47 119.26 123.91 2jr5 h ALA 8 Ca 0.10 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 54.83 2jr5 h ALA 8 Cb 0.46 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 17.93 2jr5 h ALA 8 CO 0.02 0.57 0.32 0.00 0.00 0.00 0.00 179.25 180.17 2jr5 h ARG 9 N 1.00 0.98 -0.42 0.00 3.08 -1.30 -2.07 114.38 115.65 2jr5 h ARG 9 Ca 0.24 -0.13 -0.06 0.00 0.07 0.00 0.00 59.98 60.09 2jr5 h ARG 9 Cb 0.12 -0.18 -0.02 0.00 0.08 0.00 0.00 29.97 29.97 2jr5 h ARG 9 CO -0.03 0.76 0.01 0.82 -1.07 0.00 0.00 179.97 180.46 2jr5 h ILE 10 N 0.97 1.26 -0.75 2.04 2.04 -1.05 -2.91 117.51 119.11 2jr5 h ILE 10 Ca 0.24 -1.00 0.12 0.00 1.00 0.00 0.00 64.86 65.21 2jr5 h ILE 10 Cb 0.11 1.07 -0.05 0.00 -0.74 0.00 0.00 36.82 37.21 2jr5 h ILE 10 CO -0.03 0.34 0.50 0.11 0.00 0.00 0.00 178.15 179.07 2jr5 h LYS 11 N 0.58 0.55 -0.97 2.37 1.57 -0.44 -0.68 116.57 119.55 2jr5 h LYS 11 Ca 0.12 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 58.90 2jr5 h LYS 11 Cb 0.47 -0.12 -0.05 0.00 0.08 0.00 0.00 32.23 32.60 2jr5 h LYS 11 CO 0.02 0.37 0.64 -1.49 -0.57 0.00 0.00 179.45 178.41 2jr5 h TRP 12 N 0.57 1.20 0.00 -1.35 4.06 -1.23 -1.94 115.95 117.26 2jr5 h TRP 12 Ca 0.36 0.03 -0.02 0.00 2.06 0.00 0.00 58.89 61.31 2jr5 h TRP 12 Cb 0.61 -0.40 -0.00 0.00 -1.00 0.00 0.00 29.16 28.36 2jr5 h TRP 12 CO -0.00 0.70 -0.10 0.00 -3.56 0.00 0.00 178.44 175.48 2jr5 h ALA 13 N 1.39 1.01 0.00 1.49 0.00 -1.17 -2.26 119.26 119.73 2jr5 h ALA 13 Ca 0.38 -0.09 -0.03 0.00 0.00 0.00 0.00 54.91 55.17 2jr5 h ALA 13 Cb -0.03 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 17.74 2jr5 h ALA 13 CO -0.11 0.13 -0.14 0.00 0.00 0.00 0.00 179.25 179.12 2jr5 n ARG 15 N -3.23 -2.25 -1.89 0.00 3.00 -0.85 -4.81 116.66 106.62 2jr5 n ARG 15 Ca 0.01 -0.65 -0.42 0.00 -0.01 0.00 0.00 57.85 56.78 2jr5 n ARG 15 Cb 0.43 -1.76 -0.03 0.00 0.00 0.00 0.00 32.46 31.11 2jr5 n ARG 15 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.63 178.66 2jr5 s ARG 16 N -3.76 4.06 0.00 5.56 0.52 -1.26 -4.53 118.95 119.54 2jr5 s ARG 16 Ca 0.56 2.25 0.00 0.00 -0.52 0.00 0.00 55.73 58.02 2jr5 s ARG 16 Cb -0.13 -4.07 0.00 0.00 0.52 0.00 0.00 34.95 31.27 2jr5 s ARG 16 CO 0.60 -1.01 0.00 0.41 0.02 0.00 0.00 175.30 175.32 2jr5 n GLY 17 N 4.42 -0.46 2.66 -3.53 0.00 -1.26 -5.08 105.19 101.94 2jr5 n GLY 17 Ca 0.19 0.04 -0.21 0.00 0.00 0.00 0.00 46.02 46.04 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 -1.88 0.43 0.46 1.61 -2.45 -1.26 -4.99 119.30 111.21 2jr5 s MET 18 Ca 0.00 -0.63 0.22 0.00 -1.25 0.00 0.00 55.69 54.03 2jr5 s MET 18 Cb 0.00 -0.88 1.11 0.00 1.25 0.00 0.00 34.83 36.31 2jr5 s MET 18 CO 0.00 -1.11 1.95 -0.07 1.05 0.00 0.00 175.02 176.84 2jr5 h LEU 19 N 7.72 0.00 -1.62 4.11 3.38 -1.98 -1.90 115.31 125.03 2jr5 h LEU 19 Ca -0.06 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.88 2jr5 h LEU 19 Cb 1.04 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.78 2jr5 h LEU 19 CO 0.30 0.22 -0.09 -0.33 0.09 0.00 0.00 178.44 178.63 2jr5 h GLU 20 N 0.00 0.13 0.00 1.13 5.08 -2.03 -2.42 114.58 116.47 2jr5 h GLU 20 Ca -0.00 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 2jr5 h GLU 20 Cb 0.52 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.74 2jr5 h GLU 20 CO 0.03 0.23 -1.17 1.28 -1.00 0.00 0.00 179.01 178.38 2jr5 n LEU 21 N -4.36 0.66 -0.18 1.33 4.77 -0.76 -4.24 117.00 114.23 2jr5 n LEU 21 Ca -0.01 0.23 -0.03 0.00 -0.03 0.00 0.00 56.01 56.17 2jr5 n LEU 21 Cb 0.21 -0.06 0.07 0.00 -2.33 0.00 0.00 43.42 41.31 2jr5 n LEU 21 CO 0.36 -0.12 1.00 -0.78 -1.33 0.00 0.00 177.39 176.52 2jr5 h ASP 22 N 0.00 0.30 1.00 -1.43 1.82 -0.94 0.35 116.42 117.52 2jr5 h ASP 22 Ca 0.00 0.05 0.00 0.00 -0.39 0.00 0.00 57.03 56.69 2jr5 h ASP 22 Cb 0.96 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.97 2jr5 h ASP 22 CO 0.00 0.20 -0.06 1.33 -1.61 0.00 0.00 179.24 179.10 2jr5 n VAL 23 N -4.93 0.07 -0.13 2.25 0.24 -1.24 -2.33 118.33 112.26 2jr5 n VAL 23 Ca 0.06 -0.03 -0.25 0.00 -2.04 0.00 0.00 64.34 62.07 2jr5 n VAL 23 Cb 0.19 -0.43 -0.11 0.00 -1.47 0.00 0.00 33.84 32.02 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 -1.59 1.53 -0.08 3.34 0.31 -0.64 -4.54 118.33 116.66 2jr5 n VAL 24 Ca 0.07 -0.43 -0.14 0.00 -0.01 0.00 0.00 64.34 63.83 2jr5 n VAL 24 Cb 0.35 -1.75 -0.10 0.00 -0.91 0.00 0.00 33.84 31.43 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 -0.66 1.15 0.22 2.52 2.04 -0.46 -3.29 117.51 119.04 2jr5 h ILE 25 Ca -0.63 -2.02 0.00 0.00 1.00 0.00 0.00 64.86 63.21 2jr5 h ILE 25 Cb 1.70 2.33 -0.01 0.00 -0.74 0.00 0.00 36.82 40.09 2jr5 h ILE 25 CO -0.29 0.39 -0.20 -0.03 0.00 0.00 0.00 178.15 178.02 2jr5 h MET 26 N -1.00 -0.43 -0.68 2.37 4.05 -1.60 0.26 114.93 117.90 2jr5 h MET 26 Ca -0.11 0.03 0.00 0.00 -0.28 0.00 0.00 59.70 59.34 2jr5 h MET 26 Cb 0.94 0.10 -0.03 0.00 -0.80 0.00 0.00 31.60 31.80 2jr5 h MET 26 CO -0.07 -0.29 0.43 -1.35 0.23 0.00 0.00 176.91 175.86 2jr5 h PRO 27 N -0.44 0.90 -0.46 0.39 0.11 -1.78 -1.32 132.00 129.40 2jr5 h PRO 27 Ca -0.01 -0.06 -0.06 0.00 0.11 0.00 0.00 66.00 65.98 2jr5 h PRO 27 Cb 0.41 -0.20 -0.02 0.00 0.11 0.00 0.00 31.00 31.30 2jr5 h PRO 27 CO -0.03 0.61 0.04 0.35 -0.21 0.00 0.00 178.00 178.76 2jr5 h PHE 28 N 0.92 0.84 -0.24 0.65 3.57 -1.49 -1.60 116.94 119.61 2jr5 h PHE 28 Ca 0.25 -0.13 0.03 0.00 3.53 0.00 0.00 57.97 61.65 2jr5 h PHE 28 Cb -0.07 -0.23 -0.03 0.00 2.79 0.00 0.00 35.95 38.41 2jr5 h PHE 28 CO 0.00 0.80 0.04 0.35 -2.23 0.00 0.00 178.31 177.27 2jr5 h PHE 29 N 0.64 0.06 -0.47 0.41 3.57 0.22 0.30 116.94 121.68 2jr5 h PHE 29 Ca 0.14 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.63 2jr5 h PHE 29 Cb 0.44 0.01 -0.02 0.00 2.79 0.00 0.00 35.95 39.16 2jr5 h PHE 29 CO 0.03 0.01 0.20 0.93 -2.23 0.00 0.00 178.31 177.26 2jr5 h GLU 30 N 0.13 0.66 0.14 1.11 5.08 -1.12 0.39 114.58 120.98 2jr5 h GLU 30 Ca 0.11 -0.08 -0.01 0.00 -1.00 0.00 0.00 59.36 58.38 2jr5 h GLU 30 Cb 0.11 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.24 2jr5 h GLU 30 CO -0.15 0.53 -0.07 0.93 -1.00 0.00 0.00 179.01 179.25 2jr5 h GLU 31 N 0.66 -0.19 0.00 2.33 4.39 -0.57 -3.36 114.58 117.84 2jr5 h GLU 31 Ca 0.16 0.01 -0.16 0.00 0.34 0.00 0.00 59.36 59.72 2jr5 h GLU 31 Cb 0.11 0.04 -0.02 0.00 -0.10 0.00 0.00 28.75 28.78 2jr5 h GLU 31 CO -0.02 0.18 -0.90 0.00 -1.16 0.00 0.00 179.01 177.12 2jr5 h PHE 33 N 0.00 0.63 -0.42 0.00 3.57 -0.37 0.11 116.94 120.45 2jr5 h PHE 33 Ca -0.05 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.45 2jr5 h PHE 33 Cb 1.58 -0.20 -0.02 0.00 2.79 0.00 0.00 35.95 40.10 2jr5 h PHE 33 CO 0.00 0.21 0.19 0.22 -2.23 0.00 0.00 178.31 176.69 2jr5 h ASP 34 N 0.51 0.53 0.14 0.41 3.58 -1.73 -3.14 116.42 116.72 2jr5 h ASP 34 Ca 0.44 -0.05 -0.35 0.00 0.42 0.00 0.00 57.03 57.49 2jr5 h ASP 34 Cb 0.92 -0.13 -0.01 0.00 1.72 0.00 0.00 39.33 41.83 2jr5 h ASP 34 CO -0.17 0.47 -1.82 -1.28 -2.88 0.00 0.00 179.24 173.55 2jr5 h SER 35 N 0.59 0.46 -3.50 2.28 0.87 -1.08 -3.47 113.55 109.71 2jr5 h SER 35 Ca 0.15 -0.92 -0.53 0.00 -1.23 0.00 0.00 61.79 59.26 2jr5 h SER 35 Cb 0.09 -0.15 0.06 0.00 -0.44 0.00 0.00 62.40 61.97 2jr5 h SER 35 CO -0.02 1.80 0.76 -0.76 -0.53 0.00 0.00 176.83 178.08 2jr5 s LEU 36 N -7.22 4.38 0.68 2.23 1.43 -0.06 -5.02 118.68 115.10 2jr5 s LEU 36 Ca -0.20 2.73 -0.10 0.00 -1.03 0.00 0.00 54.13 55.53 2jr5 s LEU 36 Cb 0.06 -3.63 0.02 0.00 0.03 0.00 0.00 46.19 42.66 2jr5 s LEU 36 CO 0.79 -0.71 1.05 0.42 0.23 0.00 0.00 176.35 178.12 2jr5 s THR 37 N -0.27 3.47 0.29 5.49 -4.23 -1.26 -4.76 115.64 114.37 2jr5 s THR 37 Ca 0.58 0.33 0.03 0.00 -1.18 0.00 0.00 61.69 61.45 2jr5 s THR 37 Cb -0.43 -3.45 0.28 0.00 1.34 0.00 0.00 72.50 70.24 2jr5 s THR 37 CO 0.47 -0.56 1.75 -0.33 -0.54 0.00 0.00 174.62 175.41 2jr5 h GLU 38 N -0.54 0.62 -0.46 3.99 3.07 -1.95 0.37 114.58 119.67 2jr5 h GLU 38 Ca -0.45 -0.04 0.00 0.00 -0.50 0.00 0.00 59.36 58.37 2jr5 h GLU 38 Cb 1.26 -0.14 -0.02 0.00 -0.84 0.00 0.00 28.75 29.00 2jr5 h GLU 38 CO 0.63 0.41 0.29 0.77 -1.40 0.00 0.00 179.01 179.71 2jr5 h SER 39 N 0.64 0.55 -0.61 1.42 0.02 -1.98 0.52 113.55 114.11 2jr5 h SER 39 Ca 0.54 -0.04 -0.10 0.00 -0.84 0.00 0.00 61.79 61.35 2jr5 h SER 39 Cb 0.85 -0.14 -0.02 0.00 0.14 0.00 0.00 62.40 63.23 2jr5 h SER 39 CO -0.40 0.42 -0.00 -0.33 -1.14 0.00 0.00 176.83 175.38 2jr5 h GLU 40 N 0.62 1.07 -0.52 3.45 5.08 -1.24 -2.67 114.58 120.38 2jr5 h GLU 40 Ca 0.17 -0.34 -0.01 0.00 -1.00 0.00 0.00 59.36 58.17 2jr5 h GLU 40 Cb -0.03 -0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.10 2jr5 h GLU 40 CO -0.03 1.05 0.28 1.96 -1.00 0.00 0.00 179.01 181.26 2jr5 h GLN 41 N 0.97 0.73 -0.41 2.33 4.20 -0.00 -2.76 115.11 120.17 2jr5 h GLN 41 Ca 0.17 -0.09 -0.03 0.00 0.06 0.00 0.00 58.65 58.76 2jr5 h GLN 41 Cb 0.56 -0.14 -0.02 0.00 0.30 0.00 0.00 27.48 28.19 2jr5 h GLN 41 CO 0.03 0.57 0.12 0.22 -0.67 0.00 0.00 178.83 179.10 2jr5 h ASP 42 N 0.70 0.60 -0.97 1.46 3.58 0.23 0.25 116.42 122.26 2jr5 h ASP 42 Ca 0.18 -0.21 0.00 0.00 0.42 0.00 0.00 57.03 57.43 2jr5 h ASP 42 Cb 0.06 -0.16 -0.05 0.00 1.72 0.00 0.00 39.33 40.90 2jr5 h ASP 42 CO -0.03 0.65 0.63 0.44 -2.88 0.00 0.00 179.24 178.05 2jr5 h ASP 43 N 0.52 1.13 -0.46 2.28 3.32 -1.47 0.16 116.42 121.90 2jr5 h ASP 43 Ca 0.13 -0.04 -0.12 0.00 0.02 0.00 0.00 57.03 57.02 2jr5 h ASP 43 Cb 0.27 -0.28 -0.01 0.00 0.22 0.00 0.00 39.33 39.53 2jr5 h ASP 43 CO -0.00 0.84 -0.18 0.15 -1.72 0.00 0.00 179.24 178.33 2jr5 h PHE 44 N 1.33 1.06 -0.69 4.55 3.57 -1.09 -2.49 116.94 123.17 2jr5 h PHE 44 Ca 0.35 -0.25 -0.06 0.00 3.53 0.00 0.00 57.97 61.54 2jr5 h PHE 44 Cb -0.12 -0.25 -0.03 0.00 2.79 0.00 0.00 35.95 38.34 2jr5 h PHE 44 CO 0.00 1.05 0.20 0.28 -2.23 0.00 0.00 178.31 177.61 2jr5 h VAL 45 N 0.77 1.26 -0.68 1.41 2.07 -0.02 -1.67 116.25 119.40 2jr5 h VAL 45 Ca 0.11 -0.91 0.05 0.00 0.82 0.00 0.00 66.70 66.77 2jr5 h VAL 45 Cb 0.75 0.51 -0.04 0.00 -1.52 0.00 0.00 31.29 30.99 2jr5 h VAL 45 CO 0.06 0.35 0.45 0.00 0.02 0.00 0.00 177.57 178.45 2jr5 h ALA 46 N 1.17 1.68 -0.51 1.67 0.00 -0.52 0.03 119.26 122.78 2jr5 h ALA 46 Ca 0.22 -0.03 -0.11 0.00 0.00 0.00 0.00 54.91 54.99 2jr5 h ALA 46 Cb 0.32 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 2jr5 h ALA 46 CO -0.00 0.23 -0.13 -0.07 0.00 0.00 0.00 179.25 179.28 2jr5 h LEU 47 N 0.75 0.97 -0.45 0.00 3.38 -0.93 -2.71 115.31 116.33 2jr5 h LEU 47 Ca 0.28 -0.32 -0.17 0.00 0.09 0.00 0.00 57.88 57.76 2jr5 h LEU 47 Cb 0.17 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 40.65 2jr5 h LEU 47 CO -0.08 1.09 -0.53 -0.07 0.09 0.00 0.00 178.44 178.95 2jr5 h LEU 48 N 0.86 0.76 0.00 1.67 3.38 -0.18 -2.97 115.31 118.83 2jr5 h LEU 48 Ca 0.13 -0.40 0.00 0.00 0.09 0.00 0.00 57.88 57.70 2jr5 h LEU 48 Cb 0.68 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 41.21 2jr5 h LEU 48 CO 0.05 1.14 -0.23 -0.62 0.09 0.00 0.00 178.44 178.87 2jr5 n GLU 49 N -3.99 0.23 -0.20 1.13 1.02 -0.21 -4.74 120.64 113.88 2jr5 n GLU 49 Ca -0.03 0.14 0.00 0.00 -0.02 0.00 0.00 57.16 57.25 2jr5 n GLU 49 Cb 0.60 -1.72 0.00 0.00 -0.02 0.00 0.00 31.44 30.30 2jr5 n GLU 49 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 2jr5 n SER 50 N -2.10 0.00 -4.92 1.62 2.88 -1.02 -5.08 113.62 105.00 2jr5 n SER 50 Ca 0.05 -0.98 -0.27 0.00 -1.33 0.00 0.00 58.87 56.34 2jr5 n SER 50 Cb 0.42 0.00 0.05 0.00 -0.75 0.00 0.00 64.21 63.93 2jr5 n SER 50 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 2jr5 s ASP 51 N -1.00 5.24 -0.49 -3.46 -1.08 -1.26 -5.00 116.67 109.61 2jr5 s ASP 51 Ca 0.00 0.67 0.05 0.00 -0.52 0.00 0.00 52.55 52.75 2jr5 s ASP 51 Cb 0.00 -1.49 0.39 0.00 -1.46 0.00 0.00 42.92 40.37 2jr5 s ASP 51 CO 0.00 -1.33 1.07 -0.90 0.52 0.00 0.00 175.17 174.53 2jr5 n ASP 52 N -2.79 4.67 -0.08 -0.34 5.75 -1.26 -4.76 116.55 117.75 2jr5 n ASP 52 Ca 0.06 -3.71 -0.11 0.00 -0.01 0.00 0.00 54.79 51.02 2jr5 n ASP 52 Cb 0.59 -0.50 -0.06 0.00 -1.03 0.00 0.00 41.12 40.12 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 2.71 0.00 -0.10 0.11 0.14 -1.98 -2.70 132.00 130.19 2jr5 h PRO 53 Ca 0.25 0.00 -0.12 0.00 0.14 0.00 0.00 66.00 66.27 2jr5 h PRO 53 Cb 0.78 0.00 -0.01 0.00 0.14 0.00 0.00 31.00 31.91 2jr5 h PRO 53 CO 0.85 0.47 -0.47 0.38 0.14 0.00 0.00 178.00 179.36 2jr5 h ASP 54 N -1.00 0.28 -0.01 1.44 2.03 -1.90 -1.64 116.42 115.62 2jr5 h ASP 54 Ca -0.11 -0.13 -0.00 0.00 -0.73 0.00 0.00 57.03 56.06 2jr5 h ASP 54 Cb 0.74 -0.08 -0.00 0.00 -0.83 0.00 0.00 39.33 39.16 2jr5 h ASP 54 CO -0.07 0.71 0.00 0.25 -1.03 0.00 0.00 179.24 179.10 2jr5 h LEU 55 N 0.21 0.01 -1.60 0.15 6.46 -1.86 -2.83 115.31 115.85 2jr5 h LEU 55 Ca 0.01 -0.31 -0.01 0.00 -0.12 0.00 0.00 57.88 57.45 2jr5 h LEU 55 Cb 0.92 -0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 40.83 2jr5 h LEU 55 CO 0.07 0.31 0.13 0.15 -0.62 0.00 0.00 178.44 178.48 2jr5 h PHE 56 N -0.29 0.38 -0.64 1.25 3.57 -1.42 -2.43 116.94 117.35 2jr5 h PHE 56 Ca 0.00 -0.00 -0.03 0.00 3.53 0.00 0.00 57.97 61.47 2jr5 h PHE 56 Cb 0.31 -0.12 -0.03 0.00 2.79 0.00 0.00 35.95 38.90 2jr5 h PHE 56 CO 0.03 0.29 0.28 0.00 -2.23 0.00 0.00 178.31 176.68 2jr5 h ALA 57 N 1.75 1.29 0.03 2.41 0.00 -1.07 -1.27 119.26 122.40 2jr5 h ALA 57 Ca 0.10 -0.15 -0.21 0.00 0.00 0.00 0.00 54.91 54.65 2jr5 h ALA 57 Cb 0.06 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.58 2jr5 h ALA 57 CO -0.01 0.54 -0.99 -1.49 0.00 0.00 0.00 179.25 177.29 2jr5 h TRP 58 N 0.91 0.17 -0.82 0.00 4.06 -1.22 0.44 115.95 119.48 2jr5 h TRP 58 Ca 0.22 -0.11 -0.04 0.00 2.06 0.00 0.00 58.89 61.02 2jr5 h TRP 58 Cb 0.14 -0.01 -0.04 0.00 -1.00 0.00 0.00 29.16 28.25 2jr5 h TRP 58 CO 0.01 1.02 0.36 0.28 -3.56 0.00 0.00 178.44 176.55 2jr5 h VAL 59 N 0.04 1.26 0.00 1.49 2.07 -1.07 -2.46 116.25 117.59 2jr5 h VAL 59 Ca -0.04 -0.78 0.00 0.00 0.82 0.00 0.00 66.70 66.69 2jr5 h VAL 59 Cb 1.70 0.25 0.00 0.00 -1.52 0.00 0.00 31.29 31.72 2jr5 h VAL 59 CO 0.14 0.33 -0.61 0.23 0.02 0.00 0.00 177.57 177.68 2jr5 n MET 60 N -4.29 0.07 -2.58 1.57 2.81 -0.53 -4.95 117.12 109.23 2jr5 n MET 60 Ca 0.08 0.01 -0.11 0.00 -1.81 0.00 0.00 57.70 55.87 2jr5 n MET 60 Cb 0.17 -1.54 0.01 0.00 -0.71 0.00 0.00 33.22 31.15 2jr5 n MET 60 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 2jr5 n GLY 61 N 1.46 0.06 0.52 3.03 0.00 0.11 -4.92 105.19 105.44 2jr5 n GLY 61 Ca 0.05 -0.34 0.06 0.00 0.00 0.00 0.00 46.02 45.78 2jr5 n GLY 61 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 2jr5 n HIS 62 N -3.89 0.00 -3.86 1.61 -0.00 0.13 -4.99 115.22 104.21 2jr5 n HIS 62 Ca -0.07 -0.91 -0.05 0.00 -0.00 0.00 0.00 57.72 56.69 2jr5 n HIS 62 Cb 0.57 -0.16 0.02 0.00 -0.00 0.00 0.00 29.99 30.41 2jr5 n HIS 62 CO 0.00 0.00 0.00 0.20 -0.00 0.00 0.00 176.34 176.54 2jr5 s GLY 63 N -2.54 0.23 0.23 1.57 0.00 -1.01 -4.94 107.32 100.87 2jr5 s GLY 63 Ca 0.29 -0.52 0.01 0.00 0.00 0.00 0.00 44.72 44.49 2jr5 s GLY 63 CO -0.04 1.54 0.17 0.50 0.00 0.00 0.00 173.10 175.28 2jr5 s ARG 64 N -2.15 1.34 0.23 2.90 0.52 -1.26 -4.52 118.95 116.01 2jr5 s ARG 64 Ca 0.20 -1.72 -0.02 0.00 -0.52 0.00 0.00 55.73 53.68 2jr5 s ARG 64 Cb -0.04 0.29 -0.03 0.00 0.52 0.00 0.00 34.95 35.69 2jr5 s ARG 64 CO 0.08 -0.46 0.21 0.00 0.02 0.00 0.00 175.30 175.15 2jr5 h GLU 66 N 2.49 0.17 -4.94 0.00 4.39 -2.02 -3.44 114.58 111.22 2jr5 h GLU 66 Ca -0.33 -0.29 -0.66 0.00 0.34 0.00 0.00 59.36 58.42 2jr5 h GLU 66 Cb 1.25 0.11 -0.28 0.00 -0.10 0.00 0.00 28.75 29.73 2jr5 h GLU 66 CO 0.48 0.98 -0.70 0.54 -1.16 0.00 0.00 179.01 179.15 2jr5 s ASN 67 N -6.77 4.53 0.23 1.42 4.22 -1.26 -4.97 114.94 112.34 2jr5 s ASN 67 Ca -0.08 -0.52 0.25 0.00 -2.14 0.00 0.00 52.86 50.36 2jr5 s ASN 67 Cb 0.07 -1.77 0.90 0.00 1.28 0.00 0.00 41.25 41.74 2jr5 s ASN 67 CO 0.84 -0.07 1.75 0.18 -2.04 0.00 0.00 177.10 177.75 2jr5 n LEU 68 N 4.80 0.72 -0.07 3.54 4.77 -1.26 -2.40 117.00 127.10 2jr5 n LEU 68 Ca -0.17 0.62 -0.10 0.00 -0.03 0.00 0.00 56.01 56.33 2jr5 n LEU 68 Cb 0.50 -0.45 -0.04 0.00 -2.33 0.00 0.00 43.42 41.10 2jr5 n LEU 68 CO 0.29 -0.36 0.88 1.23 -1.33 0.00 0.00 177.39 178.10 2jr5 h GLY 69 N 3.41 0.38 1.50 -0.72 0.00 -2.00 0.28 103.07 105.92 2jr5 h GLY 69 Ca 0.00 -0.20 -0.16 0.00 0.00 0.00 0.00 47.33 46.98 2jr5 h GLY 69 CO 0.00 0.19 -0.55 1.41 0.00 0.00 0.00 176.54 177.58 2jr5 h LEU 70 N 0.25 0.58 -1.07 3.11 3.38 -1.96 -3.15 115.31 116.44 2jr5 h LEU 70 Ca 0.08 -0.31 -0.00 0.00 0.09 0.00 0.00 57.88 57.74 2jr5 h LEU 70 Cb 0.15 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 40.69 2jr5 h LEU 70 CO -0.01 1.02 0.53 0.00 0.09 0.00 0.00 178.44 180.07 2jr5 h ALA 71 N 1.00 1.31 -0.74 1.53 0.00 -1.17 -2.20 119.26 118.98 2jr5 h ALA 71 Ca 0.01 -0.09 0.03 0.00 0.00 0.00 0.00 54.91 54.86 2jr5 h ALA 71 Cb 1.09 -0.35 -0.04 0.00 0.00 0.00 0.00 17.79 18.49 2jr5 h ALA 71 CO 0.10 0.60 0.49 0.00 0.00 0.00 0.00 179.25 180.45 2jr5 h ALA 72 N 1.40 1.57 -0.38 0.00 0.00 -0.40 0.23 119.26 121.67 2jr5 h ALA 72 Ca 0.31 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 55.15 2jr5 h ALA 72 Cb -0.07 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.45 2jr5 h ALA 72 CO -0.06 0.36 0.08 0.52 0.00 0.00 0.00 179.25 180.15 2jr5 h MET 73 N 0.90 0.62 -0.31 0.00 2.07 -1.45 -1.92 114.93 114.84 2jr5 h MET 73 Ca 0.30 -0.16 -0.13 0.00 -2.07 0.00 0.00 59.70 57.64 2jr5 h MET 73 Cb 0.06 -0.08 -0.01 0.00 -1.87 0.00 0.00 31.60 29.70 2jr5 h MET 73 CO -0.09 0.66 -0.34 0.28 1.07 0.00 0.00 176.91 178.50 2jr5 h VAL 74 N 0.48 1.28 -0.98 -2.22 2.07 -1.10 -2.58 116.25 113.19 2jr5 h VAL 74 Ca 0.12 -1.49 0.03 0.00 0.82 0.00 0.00 66.70 66.18 2jr5 h VAL 74 Cb 0.33 1.41 -0.06 0.00 -1.52 0.00 0.00 31.29 31.45 2jr5 h VAL 74 CO 0.00 0.48 0.64 -0.78 0.02 0.00 0.00 177.57 177.94 2jr5 h ASP 75 N 0.59 1.08 -0.15 0.57 3.58 -0.41 -0.23 116.42 121.44 2jr5 h ASP 75 Ca 0.06 -0.01 -0.06 0.00 0.42 0.00 0.00 57.03 57.44 2jr5 h ASP 75 Cb 0.86 -0.25 -0.02 0.00 1.72 0.00 0.00 39.33 41.64 2jr5 h ASP 75 CO 0.07 0.75 -0.08 0.11 -2.88 0.00 0.00 179.24 177.21 2jr5 h LYS 76 N 1.26 0.48 -0.39 0.28 1.57 -1.08 0.53 116.57 119.23 2jr5 h LYS 76 Ca 0.39 -0.12 -0.01 0.00 -1.87 0.00 0.00 60.65 59.03 2jr5 h LYS 76 Cb -0.03 -0.06 -0.02 0.00 0.08 0.00 0.00 32.23 32.20 2jr5 h LYS 76 CO -0.12 0.57 0.21 0.82 -0.57 0.00 0.00 179.45 180.37 2jr5 h ILE 77 N 0.45 1.15 -0.85 1.86 2.04 -0.81 -1.93 117.51 119.43 2jr5 h ILE 77 Ca 0.09 -0.38 -0.00 0.00 1.00 0.00 0.00 64.86 65.56 2jr5 h ILE 77 Cb 0.43 0.69 -0.04 0.00 -0.74 0.00 0.00 36.82 37.16 2jr5 h ILE 77 CO 0.02 0.15 0.52 0.58 0.00 0.00 0.00 178.15 179.42 2jr5 h VAL 78 N 0.50 1.24 -0.63 1.67 2.07 -0.29 -1.64 116.25 119.17 2jr5 h VAL 78 Ca 0.14 -0.51 -0.01 0.00 0.82 0.00 0.00 66.70 67.14 2jr5 h VAL 78 Cb 0.06 0.03 -0.03 0.00 -1.52 0.00 0.00 31.29 29.83 2jr5 h VAL 78 CO -0.02 0.25 0.35 0.00 0.02 0.00 0.00 177.57 178.16 2jr5 h ALA 79 N 1.28 1.43 -0.60 1.67 0.00 -0.68 0.55 119.26 122.91 2jr5 h ALA 79 Ca 0.31 -0.09 -0.04 0.00 0.00 0.00 0.00 54.91 55.08 2jr5 h ALA 79 Cb -0.05 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 17.46 2jr5 h ALA 79 CO -0.06 0.47 0.21 1.25 0.00 0.00 0.00 179.25 181.12 2jr5 h HIS 80 N 0.87 0.95 -0.11 0.00 6.17 -0.55 -1.75 115.15 120.73 2jr5 h HIS 80 Ca 0.22 -0.09 -0.05 0.00 0.71 0.00 0.00 60.37 61.17 2jr5 h HIS 80 Cb 0.01 -0.28 -0.00 0.00 2.52 0.00 0.00 27.41 29.66 2jr5 h HIS 80 CO 0.00 0.78 -0.12 -0.97 0.71 0.00 0.00 177.93 178.34 2jr5 h ASN 81 N 0.85 0.30 -0.38 3.26 -1.24 -0.41 -3.14 115.58 114.81 2jr5 h ASN 81 Ca 0.20 -0.49 0.08 0.00 0.71 0.00 0.00 56.30 56.80 2jr5 h ASN 81 Cb 0.26 -0.08 -0.02 0.00 0.73 0.00 0.00 38.32 39.20 2jr5 h ASN 81 CO -0.01 0.72 0.27 -0.07 -1.29 0.00 0.00 177.43 177.05 2jr5 h LEU 82 N -0.13 0.12 -0.39 0.34 3.38 0.16 -0.73 115.31 118.07 2jr5 h LEU 82 Ca 0.02 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.91 2jr5 h LEU 82 Cb 0.64 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.36 2jr5 h LEU 82 CO 0.03 0.08 -0.08 0.28 0.09 0.00 0.00 178.44 178.84 2jr5 h SER 83 N 0.14 0.74 0.73 -0.43 0.02 -1.27 0.37 113.55 113.85 2jr5 h SER 83 Ca 0.18 -0.36 -0.08 0.00 -0.84 0.00 0.00 61.79 60.69 2jr5 h SER 83 Cb 0.52 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 62.85 2jr5 h SER 83 CO -0.02 0.92 -0.37 0.07 -1.14 0.00 0.00 176.83 176.29 2jr5 h LYS 84 N 0.54 0.00 -0.16 3.45 2.10 -1.25 -0.75 116.57 120.50 2jr5 h LYS 84 Ca 0.10 0.00 -0.14 0.00 -2.00 0.00 0.00 60.65 58.61 2jr5 h LYS 84 Cb 0.59 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.93 2jr5 h LYS 84 CO 0.04 0.37 -0.44 0.28 -2.00 0.00 0.00 179.45 177.70 2jr5 h VAL 85 N 0.00 1.34 0.00 0.07 2.07 -0.76 -2.88 116.25 116.09 2jr5 h VAL 85 Ca -0.00 -1.70 0.00 0.00 0.82 0.00 0.00 66.70 65.82 2jr5 h VAL 85 Cb 0.84 1.99 0.00 0.00 -1.52 0.00 0.00 31.29 32.59 2jr5 h VAL 85 CO 0.05 0.52 0.00 0.08 0.02 0.00 0.00 177.57 178.24 2jr5 h ARG 86 N 0.23 0.00 0.35 1.57 0.11 -0.12 -3.08 114.38 113.43 2jr5 h ARG 86 Ca -0.01 0.00 -0.02 0.00 0.10 0.00 0.00 59.98 60.05 2jr5 h ARG 86 Cb 1.05 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.14 2jr5 h ARG 86 CO 0.09 0.00 -0.17 1.25 0.10 0.00 0.00 179.97 181.25 2jr5 h LEU 87 N 0.00 -0.39 0.00 0.08 6.46 -1.07 -3.48 115.31 116.91 2jr5 h LEU 87 Ca 0.00 -0.06 0.00 0.00 -0.12 0.00 0.00 57.88 57.70 2jr5 h LEU 87 Cb 0.70 0.10 0.00 0.00 -0.73 0.00 0.00 40.66 40.73 2jr5 h LEU 87 CO 0.00 0.06 0.00 -0.62 -0.62 0.00 0.00 178.44 177.26 2jr5 n GLU 88 N -5.09 0.00 -2.25 1.25 1.02 -1.10 -5.01 120.64 109.46 2jr5 n GLU 88 Ca -0.07 0.00 -0.37 0.00 -0.02 0.00 0.00 57.16 56.70 2jr5 n GLU 88 Cb 0.22 0.00 -0.03 0.00 -0.02 0.00 0.00 31.44 31.61 2jr5 n GLU 88 CO 0.00 0.00 0.00 -1.01 1.18 0.00 0.00 177.13 177.30 2jr5 s HIS 89 N -0.16 1.98 -1.09 -0.32 3.76 -1.24 -4.91 115.29 113.30 2jr5 s HIS 89 Ca 0.00 0.31 -0.22 0.00 -0.15 0.00 0.00 55.06 55.00 2jr5 s HIS 89 Cb 0.00 -4.31 0.06 0.00 1.11 0.00 0.00 32.58 29.43 2jr5 s HIS 89 CO 0.00 -2.09 1.52 -1.01 -0.85 0.00 0.00 174.74 172.31 2jr5 s HIS 90 N 7.81 2.60 -0.04 1.40 3.76 -1.17 -4.37 115.29 125.28 2jr5 s HIS 90 Ca 0.56 -1.05 0.05 0.00 -0.15 0.00 0.00 55.06 54.47 2jr5 s HIS 90 Cb -0.08 -4.71 -0.01 0.00 1.11 0.00 0.00 32.58 28.89 2jr5 s HIS 90 CO 0.11 -1.90 -0.18 -3.38 -0.85 0.00 0.00 174.74 168.54 2jr5 s HIS 91 N 4.76 1.74 -0.16 1.40 -3.43 -1.26 -4.93 115.29 113.41 2jr5 s HIS 91 Ca 0.48 -0.48 -0.05 0.00 -0.80 0.00 0.00 55.06 54.21 2jr5 s HIS 91 Cb 0.01 -1.16 0.02 0.00 -1.43 0.00 0.00 32.58 30.02 2jr5 s HIS 91 CO -0.05 -0.15 0.10 1.58 -2.00 0.00 0.00 174.74 174.22 2jr5 n HIS 92 N 3.06 -2.93 -0.13 0.38 -0.00 -1.26 -5.03 115.22 109.31 2jr5 n HIS 92 Ca -0.18 1.55 -0.27 0.00 -0.00 0.00 0.00 57.72 58.83 2jr5 n HIS 92 Cb 0.53 -3.18 -0.11 0.00 -0.00 0.00 0.00 29.99 27.23 2jr5 n HIS 92 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 2jr5 n HIS 93 N 0.88 0.22 0.50 1.57 -0.00 -1.26 -5.15 115.22 111.99 2jr5 n HIS 93 Ca -0.17 0.09 0.06 0.00 -0.00 0.00 0.00 57.72 57.69 2jr5 n HIS 93 Cb 0.27 -1.02 0.05 0.00 -0.00 0.00 0.00 29.99 29.29 2jr5 n HIS 93 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95