#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 0.45 0.14 2.03 2.02 -1.26 -5.01 117.35 115.73 2jr5 s TYR 2 Ca 0.00 -0.05 0.02 0.00 -0.37 0.00 0.00 57.07 56.67 2jr5 s TYR 2 Cb 0.00 -0.69 0.02 0.00 -0.40 0.00 0.00 41.96 40.89 2jr5 s TYR 2 CO 0.00 -0.30 0.20 0.25 -1.57 0.00 0.00 175.55 174.13 2jr5 n THR 3 N 5.20 0.00 0.21 -0.71 -2.24 -1.26 -4.86 114.28 110.61 2jr5 n THR 3 Ca -0.06 -0.45 0.06 0.00 -2.27 0.00 0.00 64.05 61.33 2jr5 n THR 3 Cb 0.50 -0.93 0.56 0.00 -2.10 0.00 0.00 70.33 68.36 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 0.31 1.84 -0.23 6.98 0.00 -2.01 0.30 119.26 126.45 2jr5 h ALA 4 Ca -0.07 -0.06 -0.17 0.00 0.00 0.00 0.00 54.91 54.61 2jr5 h ALA 4 Cb 0.30 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.06 2jr5 h ALA 4 CO 0.09 0.12 -0.53 0.93 0.00 0.00 0.00 179.25 179.86 2jr5 h GLU 5 N 0.09 0.77 -0.12 0.00 5.08 -1.99 -1.37 114.58 117.04 2jr5 h GLU 5 Ca 0.02 -0.52 -0.12 0.00 -1.00 0.00 0.00 59.36 57.75 2jr5 h GLU 5 Cb 0.11 0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.42 2jr5 h GLU 5 CO 0.00 1.14 -0.45 1.96 -1.00 0.00 0.00 179.01 180.67 2jr5 h GLN 6 N 0.50 0.28 -0.24 2.33 1.08 -1.74 -2.62 115.11 114.70 2jr5 h GLN 6 Ca -0.00 -0.15 -0.08 0.00 -1.45 0.00 0.00 58.65 56.97 2jr5 h GLN 6 Cb 1.15 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.57 2jr5 h GLN 6 CO 0.12 0.68 -0.20 -0.22 -0.95 0.00 0.00 178.83 178.26 2jr5 h LYS 7 N 0.23 0.44 -0.67 1.46 3.64 -0.31 -2.74 116.57 118.62 2jr5 h LYS 7 Ca 0.02 -0.14 -0.07 0.00 -1.27 0.00 0.00 60.65 59.18 2jr5 h LYS 7 Cb 0.89 -0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 32.64 2jr5 h LYS 7 CO 0.07 0.62 0.15 0.00 -2.27 0.00 0.00 179.45 178.03 2jr5 h ALA 8 N 1.40 0.89 0.00 5.00 0.00 -0.87 0.19 119.26 125.86 2jr5 h ALA 8 Ca 0.07 -0.25 -0.09 0.00 0.00 0.00 0.00 54.91 54.64 2jr5 h ALA 8 Cb 0.58 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 18.10 2jr5 h ALA 8 CO 0.04 0.62 -0.43 0.07 0.00 0.00 0.00 179.25 179.55 2jr5 h ARG 9 N 1.01 0.00 -0.01 0.00 0.11 -1.36 -1.66 114.38 112.47 2jr5 h ARG 9 Ca 0.21 0.00 -0.03 0.00 0.10 0.00 0.00 59.98 60.26 2jr5 h ARG 9 Cb 0.38 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.46 2jr5 h ARG 9 CO 0.00 0.43 -0.12 0.82 0.10 0.00 0.00 179.97 181.21 2jr5 h ILE 10 N 0.00 1.53 -0.54 0.08 2.04 -1.14 -2.94 117.51 116.54 2jr5 h ILE 10 Ca -0.00 -1.72 -0.03 0.00 1.00 0.00 0.00 64.86 64.11 2jr5 h ILE 10 Cb 0.82 2.62 -0.03 0.00 -0.74 0.00 0.00 36.82 39.49 2jr5 h ILE 10 CO 0.06 0.46 0.22 0.07 0.00 0.00 0.00 178.15 178.96 2jr5 h LYS 11 N -0.54 0.77 0.00 2.37 2.10 -0.55 -0.48 116.57 120.24 2jr5 h LYS 11 Ca -0.01 -0.11 -0.02 0.00 -2.00 0.00 0.00 60.65 58.51 2jr5 h LYS 11 Cb 0.82 -0.14 -0.00 0.00 -0.90 0.00 0.00 32.23 32.00 2jr5 h LYS 11 CO 0.02 0.63 -0.11 -1.49 -2.00 0.00 0.00 179.45 176.51 2jr5 h TRP 12 N 0.76 0.00 0.02 0.07 4.06 -1.40 -1.04 115.95 118.42 2jr5 h TRP 12 Ca 0.18 0.00 -0.03 0.00 2.06 0.00 0.00 58.89 61.11 2jr5 h TRP 12 Cb 0.14 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.31 2jr5 h TRP 12 CO 0.01 0.11 -0.14 0.00 -3.56 0.00 0.00 178.44 174.86 2jr5 h ALA 13 N 1.89 0.00 -0.05 1.49 0.00 -0.94 -3.38 119.26 118.27 2jr5 h ALA 13 Ca -0.00 -0.55 -0.08 0.00 0.00 0.00 0.00 54.91 54.28 2jr5 h ALA 13 Cb 0.70 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.53 2jr5 h ALA 13 CO 0.01 0.07 -0.29 0.00 0.00 0.00 0.00 179.25 179.04 2jr5 s ARG 15 N -3.56 2.18 0.00 0.00 3.52 -0.39 -0.88 118.95 119.82 2jr5 s ARG 15 Ca -0.15 0.07 0.00 0.00 -0.13 0.00 0.00 55.73 55.52 2jr5 s ARG 15 Cb 0.03 -2.03 0.00 0.00 -1.56 0.00 0.00 34.95 31.39 2jr5 s ARG 15 CO 0.76 -1.40 0.00 0.54 -0.81 0.00 0.00 175.30 174.40 2jr5 n ARG 16 N -3.15 0.00 0.16 5.12 3.00 -1.26 -4.32 116.66 116.21 2jr5 n ARG 16 Ca 0.08 0.00 -0.10 0.00 -0.01 0.00 0.00 57.85 57.81 2jr5 n ARG 16 Cb 0.60 0.00 -0.06 0.00 0.00 0.00 0.00 32.46 33.00 2jr5 n ARG 16 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.63 178.41 2jr5 h GLY 17 N 0.00 -0.50 -7.54 -0.13 0.00 -1.76 -3.41 103.07 89.73 2jr5 h GLY 17 Ca 0.00 0.18 -0.68 0.00 0.00 0.00 0.00 47.33 46.83 2jr5 h GLY 17 CO 0.00 -0.18 -0.58 1.06 0.00 0.00 0.00 176.54 176.84 2jr5 s MET 18 N -3.66 1.93 0.23 4.80 -1.94 -0.05 -4.91 119.30 115.69 2jr5 s MET 18 Ca -0.11 -2.00 0.14 0.00 -1.71 0.00 0.00 55.69 52.02 2jr5 s MET 18 Cb 0.01 -3.48 -0.00 0.00 2.01 0.00 0.00 34.83 33.37 2jr5 s MET 18 CO 0.36 -1.05 1.35 -0.07 -0.01 0.00 0.00 175.02 175.60 2jr5 h LEU 19 N 7.67 0.00 0.04 -0.03 3.38 -1.81 -2.47 115.31 122.10 2jr5 h LEU 19 Ca -0.09 0.00 -0.24 0.00 0.09 0.00 0.00 57.88 57.64 2jr5 h LEU 19 Cb 1.01 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.74 2jr5 h LEU 19 CO 0.65 0.59 -1.16 -0.33 0.09 0.00 0.00 178.44 178.28 2jr5 h GLU 20 N 0.00 0.09 -0.00 1.13 5.08 -1.94 -3.34 114.58 115.60 2jr5 h GLU 20 Ca -0.02 -0.16 0.00 0.00 -1.00 0.00 0.00 59.36 58.17 2jr5 h GLU 20 Cb 1.47 0.06 0.00 0.00 0.50 0.00 0.00 28.75 30.78 2jr5 h GLU 20 CO 0.07 1.03 -0.65 1.28 -1.00 0.00 0.00 179.01 179.75 2jr5 n LEU 21 N -3.39 0.88 -0.29 1.33 4.77 -1.23 -4.10 117.00 114.97 2jr5 n LEU 21 Ca -0.05 -0.28 0.06 0.00 -0.03 0.00 0.00 56.01 55.71 2jr5 n LEU 21 Cb 0.98 -0.12 0.27 0.00 -2.33 0.00 0.00 43.42 42.22 2jr5 n LEU 21 CO 0.49 0.20 1.24 -0.78 -1.33 0.00 0.00 177.39 177.21 2jr5 h ASP 22 N 0.37 0.85 0.07 -1.43 1.82 -1.57 -1.18 116.42 115.36 2jr5 h ASP 22 Ca 0.00 0.02 -0.01 0.00 -0.39 0.00 0.00 57.03 56.65 2jr5 h ASP 22 Cb 0.52 -0.16 -0.00 0.00 0.68 0.00 0.00 39.33 40.37 2jr5 h ASP 22 CO 0.00 0.52 -0.05 0.58 -1.61 0.00 0.00 179.24 178.68 2jr5 h VAL 23 N 0.95 0.84 -0.38 2.25 2.07 -1.81 -1.39 116.25 118.78 2jr5 h VAL 23 Ca 0.41 -0.18 0.00 0.00 0.82 0.00 0.00 66.70 67.75 2jr5 h VAL 23 Cb 0.32 1.10 0.00 0.00 -1.52 0.00 0.00 31.29 31.19 2jr5 h VAL 23 CO -0.17 0.05 0.00 1.33 0.02 0.00 0.00 177.57 178.80 2jr5 n VAL 24 N -4.20 0.68 -0.00 2.57 0.24 -0.49 -4.55 118.33 112.58 2jr5 n VAL 24 Ca -0.03 -0.84 -0.02 0.00 -2.04 0.00 0.00 64.34 61.42 2jr5 n VAL 24 Cb 0.13 0.78 -0.01 0.00 -1.47 0.00 0.00 33.84 33.28 2jr5 n VAL 24 CO 0.00 0.00 0.00 -0.38 -2.14 0.00 0.00 176.83 174.31 2jr5 n ILE 25 N 1.08 0.64 0.23 1.34 5.41 -0.59 -4.55 119.36 122.91 2jr5 n ILE 25 Ca 0.16 0.25 -0.15 0.00 1.00 0.00 0.00 62.75 64.00 2jr5 n ILE 25 Cb 0.50 -1.52 -0.08 0.00 -0.71 0.00 0.00 39.64 37.84 2jr5 n ILE 25 CO 0.00 0.00 0.00 0.24 0.00 0.00 0.00 176.55 176.79 2jr5 h MET 26 N -0.18 -0.55 -0.23 0.38 2.86 -1.64 0.18 114.93 115.75 2jr5 h MET 26 Ca 0.00 0.04 -0.11 0.00 -2.06 0.00 0.00 59.70 57.57 2jr5 h MET 26 Cb 0.18 0.13 -0.01 0.00 0.06 0.00 0.00 31.60 31.95 2jr5 h MET 26 CO 0.00 -0.37 -0.33 -1.00 1.06 0.00 0.00 176.91 176.27 2jr5 h PRO 27 N -0.57 0.49 -0.28 -0.22 0.13 -1.80 -2.83 132.00 126.91 2jr5 h PRO 27 Ca -0.04 -0.21 -0.14 0.00 -0.87 0.00 0.00 66.00 64.74 2jr5 h PRO 27 Cb 0.47 -0.01 -0.01 0.00 0.13 0.00 0.00 31.00 31.58 2jr5 h PRO 27 CO 0.04 0.76 -0.39 0.74 -0.23 0.00 0.00 178.00 178.92 2jr5 h PHE 28 N 0.42 0.79 -0.77 1.56 -1.00 -1.75 -2.52 116.94 113.66 2jr5 h PHE 28 Ca 0.05 -0.23 -0.02 0.00 2.81 0.00 0.00 57.97 60.58 2jr5 h PHE 28 Cb 0.78 -0.17 -0.04 0.00 3.61 0.00 0.00 35.95 40.13 2jr5 h PHE 28 CO 0.03 0.95 0.41 0.35 -1.61 0.00 0.00 178.31 178.44 2jr5 h PHE 29 N 0.55 1.07 -0.48 -0.55 3.57 -0.50 0.25 116.94 120.84 2jr5 h PHE 29 Ca 0.05 -0.03 -0.02 0.00 3.53 0.00 0.00 57.97 61.50 2jr5 h PHE 29 Cb 0.91 -0.34 -0.02 0.00 2.79 0.00 0.00 35.95 39.29 2jr5 h PHE 29 CO 0.04 0.76 0.23 0.93 -2.23 0.00 0.00 178.31 178.04 2jr5 h GLU 30 N 1.07 0.67 0.06 1.11 5.08 -1.30 0.48 114.58 121.76 2jr5 h GLU 30 Ca 0.27 -0.08 -0.00 0.00 -1.00 0.00 0.00 59.36 58.55 2jr5 h GLU 30 Cb 0.05 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.17 2jr5 h GLU 30 CO -0.04 0.53 -0.03 0.93 -1.00 0.00 0.00 179.01 179.40 2jr5 h GLU 31 N 0.68 -0.08 0.00 2.33 4.39 -0.95 -3.34 114.58 117.61 2jr5 h GLU 31 Ca 0.17 0.01 -0.07 0.00 0.34 0.00 0.00 59.36 59.81 2jr5 h GLU 31 Cb 0.08 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 28.73 2jr5 h GLU 31 CO -0.02 0.47 -0.31 0.00 -1.16 0.00 0.00 179.01 177.99 2jr5 h PHE 33 N 0.00 0.81 -0.06 0.00 3.04 -0.15 0.37 116.94 120.95 2jr5 h PHE 33 Ca -0.00 0.02 -0.12 0.00 3.98 0.00 0.00 57.97 61.85 2jr5 h PHE 33 Cb 0.98 -0.25 -0.01 0.00 2.56 0.00 0.00 35.95 39.23 2jr5 h PHE 33 CO 0.00 0.22 -0.51 0.22 -2.02 0.00 0.00 178.31 176.22 2jr5 h ASP 34 N 0.62 0.17 -0.44 0.41 3.58 -1.69 -3.19 116.42 115.87 2jr5 h ASP 34 Ca 0.50 -0.08 0.00 0.00 0.42 0.00 0.00 57.03 57.87 2jr5 h ASP 34 Cb 0.96 -0.05 0.00 0.00 1.72 0.00 0.00 39.33 41.96 2jr5 h ASP 34 CO -0.25 0.65 0.00 -0.24 -2.88 0.00 0.00 179.24 176.52 2jr5 n SER 35 N -3.94 3.49 -4.50 2.28 2.88 0.97 -4.91 113.62 109.89 2jr5 n SER 35 Ca -0.02 -1.99 -0.27 0.00 -1.33 0.00 0.00 58.87 55.27 2jr5 n SER 35 Cb 0.54 -0.28 -0.10 0.00 -0.75 0.00 0.00 64.21 63.62 2jr5 n SER 35 CO 0.00 0.00 0.00 -0.76 -1.23 0.00 0.00 175.04 173.05 2jr5 s LEU 36 N -1.42 2.70 0.50 2.46 1.43 0.60 -5.07 118.68 119.89 2jr5 s LEU 36 Ca 0.40 -0.73 0.04 0.00 -1.03 0.00 0.00 54.13 52.81 2jr5 s LEU 36 Cb 0.23 -1.40 0.03 0.00 0.03 0.00 0.00 46.19 45.08 2jr5 s LEU 36 CO 0.32 0.11 0.69 0.42 0.23 0.00 0.00 176.35 178.12 2jr5 s THR 37 N -1.71 2.78 0.26 5.49 -4.23 -1.26 -4.91 115.64 112.05 2jr5 s THR 37 Ca 0.23 -0.82 -0.03 0.00 -1.18 0.00 0.00 61.69 59.89 2jr5 s THR 37 Cb -0.08 -2.96 0.24 0.00 1.34 0.00 0.00 72.50 71.04 2jr5 s THR 37 CO 0.13 0.00 1.84 -0.33 -0.54 0.00 0.00 174.62 175.72 2jr5 h GLU 38 N 0.30 0.94 -0.32 3.99 4.39 -1.98 -0.34 114.58 121.56 2jr5 h GLU 38 Ca -0.41 -0.06 0.06 0.00 0.34 0.00 0.00 59.36 59.29 2jr5 h GLU 38 Cb 1.29 -0.21 -0.05 0.00 -0.10 0.00 0.00 28.75 29.67 2jr5 h GLU 38 CO 0.48 0.62 -0.01 0.77 -1.16 0.00 0.00 179.01 179.72 2jr5 h SER 39 N 0.97 -0.14 -0.56 1.42 0.02 -2.00 0.85 113.55 114.11 2jr5 h SER 39 Ca 0.42 0.07 -0.09 0.00 -0.84 0.00 0.00 61.79 61.35 2jr5 h SER 39 Cb 0.29 0.13 -0.02 0.00 0.14 0.00 0.00 62.40 62.94 2jr5 h SER 39 CO -0.21 -0.04 0.01 -0.33 -1.14 0.00 0.00 176.83 175.12 2jr5 h GLU 40 N 0.09 1.00 -0.83 3.45 4.39 -1.75 -2.67 114.58 118.26 2jr5 h GLU 40 Ca 0.16 -0.30 -0.03 0.00 0.34 0.00 0.00 59.36 59.53 2jr5 h GLU 40 Cb 0.21 -0.10 -0.04 0.00 -0.10 0.00 0.00 28.75 28.72 2jr5 h GLU 40 CO -0.27 0.98 0.40 1.96 -1.16 0.00 0.00 179.01 180.92 2jr5 h GLN 41 N 0.92 1.19 -0.76 2.33 4.20 -0.47 -1.01 115.11 121.51 2jr5 h GLN 41 Ca 0.17 -0.17 -0.03 0.00 0.06 0.00 0.00 58.65 58.68 2jr5 h GLN 41 Cb 0.52 -0.22 -0.03 0.00 0.30 0.00 0.00 27.48 28.05 2jr5 h GLN 41 CO 0.03 0.91 0.36 0.22 -0.67 0.00 0.00 178.83 179.68 2jr5 h ASP 42 N 1.18 1.00 -0.51 1.46 3.58 -0.61 -0.21 116.42 122.32 2jr5 h ASP 42 Ca 0.29 -0.14 -0.05 0.00 0.42 0.00 0.00 57.03 57.55 2jr5 h ASP 42 Cb 0.11 -0.26 -0.02 0.00 1.72 0.00 0.00 39.33 40.88 2jr5 h ASP 42 CO -0.04 0.86 0.12 -0.78 -2.88 0.00 0.00 179.24 176.53 2jr5 h ASP 43 N 1.07 0.77 -0.27 2.28 3.58 -1.10 -1.62 116.42 121.13 2jr5 h ASP 43 Ca 0.26 -0.23 -0.03 0.00 0.42 0.00 0.00 57.03 57.45 2jr5 h ASP 43 Cb 0.13 -0.20 -0.01 0.00 1.72 0.00 0.00 39.33 40.97 2jr5 h ASP 43 CO -0.03 0.80 0.04 0.15 -2.88 0.00 0.00 179.24 177.32 2jr5 h PHE 44 N 0.70 0.48 -0.65 0.28 3.57 -0.92 -2.63 116.94 117.77 2jr5 h PHE 44 Ca 0.16 -0.07 -0.01 0.00 3.53 0.00 0.00 57.97 61.58 2jr5 h PHE 44 Cb 0.33 -0.13 -0.03 0.00 2.79 0.00 0.00 35.95 38.91 2jr5 h PHE 44 CO 0.02 0.56 0.35 0.28 -2.23 0.00 0.00 178.31 177.29 2jr5 h VAL 45 N 0.27 1.20 -0.98 1.41 2.07 -0.94 -1.20 116.25 118.07 2jr5 h VAL 45 Ca 0.08 -0.50 0.02 0.00 0.82 0.00 0.00 66.70 67.13 2jr5 h VAL 45 Cb 0.34 0.33 -0.05 0.00 -1.52 0.00 0.00 31.29 30.39 2jr5 h VAL 45 CO 0.01 0.22 0.65 0.00 0.02 0.00 0.00 177.57 178.46 2jr5 h ALA 46 N 1.49 1.32 -0.43 1.67 0.00 -1.13 -2.25 119.26 119.94 2jr5 h ALA 46 Ca 0.23 -0.06 -0.05 0.00 0.00 0.00 0.00 54.91 55.03 2jr5 h ALA 46 Cb 0.03 -0.38 -0.02 0.00 0.00 0.00 0.00 17.79 17.42 2jr5 h ALA 46 CO -0.04 0.61 0.06 -0.07 0.00 0.00 0.00 179.25 179.82 2jr5 h LEU 47 N 1.30 0.62 -1.42 0.00 3.38 -0.87 -2.94 115.31 115.37 2jr5 h LEU 47 Ca 0.37 -0.11 0.09 0.00 0.09 0.00 0.00 57.88 58.32 2jr5 h LEU 47 Cb -0.10 -0.16 -0.05 0.00 0.09 0.00 0.00 40.66 40.45 2jr5 h LEU 47 CO -0.09 0.64 0.48 -0.07 0.09 0.00 0.00 178.44 179.49 2jr5 h LEU 48 N 0.64 0.59 0.00 1.67 3.38 -0.89 0.93 115.31 121.62 2jr5 h LEU 48 Ca 0.14 0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.12 2jr5 h LEU 48 Cb 0.30 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 40.94 2jr5 h LEU 48 CO 0.00 0.37 -0.41 -0.62 0.09 0.00 0.00 178.44 177.87 2jr5 n GLU 49 N -4.49 0.14 -0.45 1.13 1.02 -1.12 -4.88 120.64 111.99 2jr5 n GLU 49 Ca 0.12 0.06 -0.01 0.00 -0.02 0.00 0.00 57.16 57.30 2jr5 n GLU 49 Cb 0.30 -1.61 0.00 0.00 -0.02 0.00 0.00 31.44 30.12 2jr5 n GLU 49 CO 0.00 0.00 0.00 0.43 1.18 0.00 0.00 177.13 178.74 2jr5 n SER 50 N -1.82 0.03 -4.96 1.62 7.64 0.32 -5.10 113.62 111.34 2jr5 n SER 50 Ca 0.05 -1.03 -0.22 0.00 1.01 0.00 0.00 58.87 58.68 2jr5 n SER 50 Cb 0.39 -0.02 0.04 0.00 -1.01 0.00 0.00 64.21 63.61 2jr5 n SER 50 CO 0.00 0.00 0.00 -1.81 -3.01 0.00 0.00 175.04 170.22 2jr5 s ASP 51 N -1.14 5.18 -0.41 6.43 1.01 -1.26 -5.00 116.67 121.47 2jr5 s ASP 51 Ca 0.02 0.12 0.09 0.00 0.71 0.00 0.00 52.55 53.49 2jr5 s ASP 51 Cb -0.00 -0.95 0.43 0.00 1.01 0.00 0.00 42.92 43.40 2jr5 s ASP 51 CO 0.01 -1.25 1.05 -0.90 0.21 0.00 0.00 175.17 174.30 2jr5 n ASP 52 N -2.48 3.74 -0.07 0.27 5.75 -1.26 -4.83 116.55 117.66 2jr5 n ASP 52 Ca 0.08 -3.43 -0.09 0.00 -0.01 0.00 0.00 54.79 51.34 2jr5 n ASP 52 Cb 0.60 -0.49 -0.05 0.00 -1.03 0.00 0.00 41.12 40.15 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 2.72 0.00 -0.11 0.11 0.14 -1.99 -2.67 132.00 130.20 2jr5 h PRO 53 Ca 0.18 0.00 -0.13 0.00 0.14 0.00 0.00 66.00 66.19 2jr5 h PRO 53 Cb 0.97 0.00 -0.01 0.00 0.14 0.00 0.00 31.00 32.10 2jr5 h PRO 53 CO 0.75 0.41 -0.51 0.38 0.14 0.00 0.00 178.00 179.17 2jr5 h ASP 54 N -1.00 0.32 -0.12 1.44 2.03 -1.89 -2.60 116.42 114.61 2jr5 h ASP 54 Ca -0.07 -0.16 0.01 0.00 -0.73 0.00 0.00 57.03 56.08 2jr5 h ASP 54 Cb 0.61 -0.09 -0.01 0.00 -0.83 0.00 0.00 39.33 39.00 2jr5 h ASP 54 CO -0.04 0.78 0.03 0.25 -1.03 0.00 0.00 179.24 179.22 2jr5 h LEU 55 N 0.24 0.02 -1.02 0.15 6.46 -1.89 -0.51 115.31 118.77 2jr5 h LEU 55 Ca 0.01 0.01 0.04 0.00 -0.12 0.00 0.00 57.88 57.83 2jr5 h LEU 55 Cb 0.97 0.02 -0.06 0.00 -0.73 0.00 0.00 40.66 40.86 2jr5 h LEU 55 CO 0.08 0.03 0.65 0.15 -0.62 0.00 0.00 178.44 178.74 2jr5 h PHE 56 N 0.08 1.22 -0.40 1.25 3.57 -1.39 -2.55 116.94 118.72 2jr5 h PHE 56 Ca 0.05 0.03 -0.11 0.00 3.53 0.00 0.00 57.97 61.47 2jr5 h PHE 56 Cb 0.04 -0.41 -0.02 0.00 2.79 0.00 0.00 35.95 38.35 2jr5 h PHE 56 CO -0.11 0.69 -0.18 0.00 -2.23 0.00 0.00 178.31 176.47 2jr5 h ALA 57 N 1.43 0.92 -0.47 2.41 0.00 -0.97 -2.28 119.26 120.29 2jr5 h ALA 57 Ca 0.41 -0.35 -0.10 0.00 0.00 0.00 0.00 54.91 54.87 2jr5 h ALA 57 Cb 0.04 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 2jr5 h ALA 57 CO -0.14 0.62 -0.08 -1.49 0.00 0.00 0.00 179.25 178.16 2jr5 h TRP 58 N 0.68 0.99 -0.15 0.00 4.06 -0.72 0.13 115.95 120.95 2jr5 h TRP 58 Ca 0.10 -0.20 -0.07 0.00 2.06 0.00 0.00 58.89 60.78 2jr5 h TRP 58 Cb 0.68 -0.25 -0.01 0.00 -1.00 0.00 0.00 29.16 28.58 2jr5 h TRP 58 CO 0.03 0.96 -0.20 0.28 -3.56 0.00 0.00 178.44 175.95 2jr5 h VAL 59 N 0.74 1.22 0.00 1.49 2.07 -1.37 -2.43 116.25 117.97 2jr5 h VAL 59 Ca 0.12 -1.00 -0.04 0.00 0.82 0.00 0.00 66.70 66.61 2jr5 h VAL 59 Cb 0.62 1.33 -0.01 0.00 -1.52 0.00 0.00 31.29 31.72 2jr5 h VAL 59 CO 0.04 0.31 -0.37 -0.03 0.02 0.00 0.00 177.57 177.54 2jr5 h MET 60 N 0.24 0.00 0.00 1.57 1.85 -1.13 -3.48 114.93 113.98 2jr5 h MET 60 Ca 0.04 0.00 0.00 0.00 -0.61 0.00 0.00 59.70 59.13 2jr5 h MET 60 Cb 0.50 0.00 0.00 0.00 0.43 0.00 0.00 31.60 32.53 2jr5 h MET 60 CO 0.03 0.14 0.00 0.41 -0.40 0.00 0.00 176.91 177.10 2jr5 n GLY 61 N 1.16 1.28 2.77 1.39 0.00 -0.00 -5.00 105.19 106.79 2jr5 n GLY 61 Ca 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 46.01 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 -1.64 0.70 -4.64 1.61 8.25 0.25 -5.01 115.22 114.73 2jr5 n HIS 62 Ca 0.00 -2.27 -0.30 0.00 -0.26 0.00 0.00 57.72 54.90 2jr5 n HIS 62 Cb 0.00 0.01 -0.14 0.00 1.12 0.00 0.00 29.99 30.98 2jr5 n HIS 62 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 2jr5 s GLY 63 N -3.21 1.52 0.03 -1.41 0.00 -1.03 -4.75 107.32 98.46 2jr5 s GLY 63 Ca 0.25 -1.33 0.06 0.00 0.00 0.00 0.00 44.72 43.70 2jr5 s GLY 63 CO -0.03 -1.26 -0.18 0.50 0.00 0.00 0.00 173.10 172.13 2jr5 s ARG 64 N -1.62 1.27 0.18 2.90 3.00 -1.26 -4.75 118.95 118.66 2jr5 s ARG 64 Ca 0.13 -0.82 0.06 0.00 0.00 0.00 0.00 55.73 55.10 2jr5 s ARG 64 Cb -0.10 -1.32 -0.05 0.00 0.00 0.00 0.00 34.95 33.48 2jr5 s ARG 64 CO 0.05 0.34 -0.10 0.00 0.00 0.00 0.00 175.30 175.58 2jr5 h GLU 66 N 2.64 0.03 -5.05 0.00 4.39 -2.01 -3.43 114.58 111.15 2jr5 h GLU 66 Ca -0.37 -0.00 -0.54 0.00 0.34 0.00 0.00 59.36 58.78 2jr5 h GLU 66 Cb 1.21 -0.01 -0.32 0.00 -0.10 0.00 0.00 28.75 29.53 2jr5 h GLU 66 CO 0.63 0.03 -0.83 1.21 -1.16 0.00 0.00 179.01 178.90 2jr5 s ASN 67 N -5.22 2.01 0.41 1.42 3.84 -1.26 -5.02 114.94 111.11 2jr5 s ASN 67 Ca -0.13 -0.33 0.27 0.00 0.21 0.00 0.00 52.86 52.88 2jr5 s ASN 67 Cb 0.06 -0.66 0.81 0.00 -0.55 0.00 0.00 41.25 40.92 2jr5 s ASN 67 CO 0.66 0.12 1.76 -0.07 -2.79 0.00 0.00 177.10 176.78 2jr5 h LEU 68 N 6.45 0.00 -0.88 3.21 3.38 -1.99 -2.80 115.31 122.68 2jr5 h LEU 68 Ca -0.32 0.00 0.01 0.00 0.09 0.00 0.00 57.88 57.66 2jr5 h LEU 68 Cb 1.18 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.89 2jr5 h LEU 68 CO 0.48 0.00 0.58 1.23 0.09 0.00 0.00 178.44 180.82 2jr5 h GLY 69 N 3.30 1.24 0.81 0.83 0.00 -1.99 0.17 103.07 107.42 2jr5 h GLY 69 Ca 0.00 -0.46 0.02 0.00 0.00 0.00 0.00 47.33 46.89 2jr5 h GLY 69 CO 0.00 0.45 0.02 1.41 0.00 0.00 0.00 176.54 178.42 2jr5 h LEU 70 N 1.19 -0.01 -1.99 3.11 3.38 -1.92 -2.60 115.31 116.47 2jr5 h LEU 70 Ca 0.32 0.03 -0.02 0.00 0.09 0.00 0.00 57.88 58.30 2jr5 h LEU 70 Cb -0.14 0.04 -0.00 0.00 0.09 0.00 0.00 40.66 40.65 2jr5 h LEU 70 CO -0.07 0.02 -0.10 0.00 0.09 0.00 0.00 178.44 178.38 2jr5 h ALA 71 N 1.12 1.48 0.19 1.53 0.00 -1.32 -2.77 119.26 119.50 2jr5 h ALA 71 Ca 0.07 -0.09 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 2jr5 h ALA 71 Cb 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.84 2jr5 h ALA 71 CO -0.10 0.12 -0.09 0.00 0.00 0.00 0.00 179.25 179.18 2jr5 h ALA 72 N 1.90 -0.26 0.00 0.00 0.00 -0.28 0.43 119.26 121.05 2jr5 h ALA 72 Ca -0.00 -0.08 -0.13 0.00 0.00 0.00 0.00 54.91 54.70 2jr5 h ALA 72 Cb 0.23 0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 2jr5 h ALA 72 CO 0.01 -0.62 -0.60 0.00 0.00 0.00 0.00 179.25 178.05 2jr5 h MET 73 N -0.31 0.00 -0.34 0.00 -0.00 -1.55 -2.72 114.93 110.00 2jr5 h MET 73 Ca -0.03 0.00 -0.13 0.00 -0.00 0.00 0.00 59.70 59.54 2jr5 h MET 73 Cb 0.24 0.00 -0.01 0.00 -0.00 0.00 0.00 31.60 31.83 2jr5 h MET 73 CO 0.04 0.60 -0.31 0.28 -0.00 0.00 0.00 176.91 177.52 2jr5 h VAL 74 N 0.00 1.28 -0.79 -0.10 2.07 -1.30 -3.05 116.25 114.36 2jr5 h VAL 74 Ca -0.01 -1.45 0.01 0.00 0.82 0.00 0.00 66.70 66.07 2jr5 h VAL 74 Cb 1.14 1.35 -0.04 0.00 -1.52 0.00 0.00 31.29 32.23 2jr5 h VAL 74 CO 0.08 0.48 0.52 -0.78 0.02 0.00 0.00 177.57 177.89 2jr5 h ASP 75 N 0.62 0.91 -0.20 0.57 3.58 0.17 0.12 116.42 122.19 2jr5 h ASP 75 Ca 0.07 -0.02 -0.07 0.00 0.42 0.00 0.00 57.03 57.43 2jr5 h ASP 75 Cb 0.84 -0.23 -0.02 0.00 1.72 0.00 0.00 39.33 41.64 2jr5 h ASP 75 CO 0.07 0.66 -0.07 0.11 -2.88 0.00 0.00 179.24 177.13 2jr5 h LYS 76 N 1.08 0.55 -0.18 0.28 1.57 -1.42 0.40 116.57 118.84 2jr5 h LYS 76 Ca 0.29 -0.14 -0.05 0.00 -1.87 0.00 0.00 60.65 58.88 2jr5 h LYS 76 Cb -0.12 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.12 2jr5 h LYS 76 CO -0.06 0.63 -0.07 0.82 -0.57 0.00 0.00 179.45 180.19 2jr5 h ILE 77 N 0.51 1.30 -0.40 1.86 2.04 -1.01 -2.46 117.51 119.35 2jr5 h ILE 77 Ca 0.10 -1.09 0.02 0.00 1.00 0.00 0.00 64.86 64.89 2jr5 h ILE 77 Cb 0.44 1.64 -0.03 0.00 -0.74 0.00 0.00 36.82 38.13 2jr5 h ILE 77 CO 0.02 0.33 0.22 0.58 0.00 0.00 0.00 178.15 179.30 2jr5 h VAL 78 N 0.07 1.01 -0.96 1.67 2.07 -0.48 -0.02 116.25 119.62 2jr5 h VAL 78 Ca 0.04 -0.15 0.03 0.00 0.82 0.00 0.00 66.70 67.44 2jr5 h VAL 78 Cb 0.54 0.53 -0.05 0.00 -1.52 0.00 0.00 31.29 30.78 2jr5 h VAL 78 CO 0.02 0.08 0.63 0.00 0.02 0.00 0.00 177.57 178.32 2jr5 h ALA 79 N 1.19 1.26 -0.42 1.67 0.00 -0.92 0.41 119.26 122.45 2jr5 h ALA 79 Ca 0.16 -0.05 -0.12 0.00 0.00 0.00 0.00 54.91 54.90 2jr5 h ALA 79 Cb 0.04 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.46 2jr5 h ALA 79 CO -0.09 0.53 -0.22 1.25 0.00 0.00 0.00 179.25 180.71 2jr5 h HIS 80 N 1.23 0.95 -0.23 0.00 6.17 -0.92 -2.57 115.15 119.78 2jr5 h HIS 80 Ca 0.38 -0.22 -0.10 0.00 0.71 0.00 0.00 60.37 61.14 2jr5 h HIS 80 Cb -0.03 -0.23 -0.00 0.00 2.52 0.00 0.00 27.41 29.67 2jr5 h HIS 80 CO -0.01 0.98 -0.23 -0.97 0.71 0.00 0.00 177.93 178.41 2jr5 h ASN 81 N 0.73 0.60 -0.65 3.26 -1.24 -0.12 -3.01 115.58 115.15 2jr5 h ASN 81 Ca 0.10 -0.48 0.09 0.00 0.71 0.00 0.00 56.30 56.72 2jr5 h ASN 81 Cb 0.75 -0.17 -0.04 0.00 0.73 0.00 0.00 38.32 39.59 2jr5 h ASN 81 CO 0.06 0.96 0.43 -0.07 -1.29 0.00 0.00 177.43 177.52 2jr5 h LEU 82 N 0.26 0.49 -0.09 0.34 3.38 -0.13 0.01 115.31 119.57 2jr5 h LEU 82 Ca 0.04 0.01 -0.02 0.00 0.09 0.00 0.00 57.88 58.00 2jr5 h LEU 82 Cb 0.79 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 41.44 2jr5 h LEU 82 CO 0.06 0.30 -0.01 0.28 0.09 0.00 0.00 178.44 179.16 2jr5 h SER 83 N 0.55 0.17 0.76 -0.43 0.02 -1.37 0.11 113.55 113.36 2jr5 h SER 83 Ca 0.29 -0.33 -0.03 0.00 -0.84 0.00 0.00 61.79 60.88 2jr5 h SER 83 Cb 0.43 -0.05 -0.00 0.00 0.14 0.00 0.00 62.40 62.92 2jr5 h SER 83 CO -0.09 0.46 -0.15 0.07 -1.14 0.00 0.00 176.83 175.97 2jr5 h LYS 84 N -0.13 0.00 0.00 3.45 2.10 -1.26 -1.77 116.57 118.97 2jr5 h LYS 84 Ca 0.03 0.00 -0.20 0.00 -2.00 0.00 0.00 60.65 58.48 2jr5 h LYS 84 Cb 0.38 0.00 0.02 0.00 -0.90 0.00 0.00 32.23 31.72 2jr5 h LYS 84 CO 0.01 0.15 -0.77 0.28 -2.00 0.00 0.00 179.45 177.12 2jr5 h VAL 85 N 0.00 1.38 0.00 0.07 2.07 -0.76 -3.27 116.25 115.74 2jr5 h VAL 85 Ca -0.00 -2.15 -0.01 0.00 0.82 0.00 0.00 66.70 65.36 2jr5 h VAL 85 Cb 0.58 2.54 -0.00 0.00 -1.52 0.00 0.00 31.29 32.88 2jr5 h VAL 85 CO 0.02 0.64 -0.05 0.08 0.02 0.00 0.00 177.57 178.28 2jr5 h ARG 86 N 0.07 0.00 -0.54 1.57 0.11 -0.42 -2.75 114.38 112.41 2jr5 h ARG 86 Ca -0.10 0.00 -0.01 0.00 0.10 0.00 0.00 59.98 59.97 2jr5 h ARG 86 Cb 1.46 0.00 -0.03 0.00 1.11 0.00 0.00 29.97 32.51 2jr5 h ARG 86 CO 0.15 0.05 0.30 -0.07 0.10 0.00 0.00 179.97 180.50 2jr5 h LEU 87 N 0.00 0.67 0.00 0.08 3.38 -1.38 -3.46 115.31 114.61 2jr5 h LEU 87 Ca -0.00 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 57.88 2jr5 h LEU 87 Cb 0.60 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 41.18 2jr5 h LEU 87 CO 0.01 0.57 0.00 -0.62 0.09 0.00 0.00 178.44 178.48 2jr5 n GLU 88 N -4.63 0.00 -1.87 1.13 1.02 -1.04 -4.85 120.64 110.40 2jr5 n GLU 88 Ca 0.03 0.00 -0.22 0.00 -0.02 0.00 0.00 57.16 56.95 2jr5 n GLU 88 Cb 0.08 -0.42 -0.07 0.00 -0.02 0.00 0.00 31.44 31.01 2jr5 n GLU 88 CO 0.00 0.00 0.00 -1.58 1.18 0.00 0.00 177.13 176.73 2jr5 s HIS 89 N 0.00 1.58 -0.09 -0.32 2.46 -1.26 -4.74 115.29 112.92 2jr5 s HIS 89 Ca 0.00 1.18 -0.32 0.00 0.47 0.00 0.00 55.06 56.39 2jr5 s HIS 89 Cb 0.00 -3.78 0.13 0.00 -0.13 0.00 0.00 32.58 28.80 2jr5 s HIS 89 CO 0.00 -1.46 1.41 -3.38 -2.47 0.00 0.00 174.74 168.84 2jr5 s HIS 90 N 12.41 -0.00 -0.12 3.88 -3.43 -1.26 -5.15 115.29 121.62 2jr5 s HIS 90 Ca 0.77 -0.02 -0.00 0.00 -0.80 0.00 0.00 55.06 55.01 2jr5 s HIS 90 Cb -0.07 0.51 0.02 0.00 -1.43 0.00 0.00 32.58 31.61 2jr5 s HIS 90 CO 0.07 -0.05 -0.09 -1.01 -2.00 0.00 0.00 174.74 171.66 2jr5 s HIS 91 N -2.05 1.60 0.27 0.38 3.76 -1.26 -5.11 115.29 112.87 2jr5 s HIS 91 Ca 0.20 -0.81 -0.30 0.00 -0.15 0.00 0.00 55.06 54.00 2jr5 s HIS 91 Cb 0.05 -1.29 -0.11 0.00 1.11 0.00 0.00 32.58 32.35 2jr5 s HIS 91 CO -0.05 -0.53 1.49 -3.38 -0.85 0.00 0.00 174.74 171.42 2jr5 s HIS 92 N 1.61 2.91 -0.80 1.40 -3.43 -1.26 -4.90 115.29 110.84 2jr5 s HIS 92 Ca 0.04 0.97 0.22 0.00 -0.80 0.00 0.00 55.06 55.49 2jr5 s HIS 92 Cb -0.13 -3.90 -0.09 0.00 -1.43 0.00 0.00 32.58 27.03 2jr5 s HIS 92 CO -0.08 -2.95 0.94 0.72 -2.00 0.00 0.00 174.74 171.37 2jr5 n HIS 93 N 2.14 0.05 -1.14 0.38 8.25 -1.26 -5.34 115.22 118.31 2jr5 n HIS 93 Ca 0.07 0.02 0.00 0.00 -0.26 0.00 0.00 57.72 57.54 2jr5 n HIS 93 Cb 0.39 -0.19 0.00 0.00 1.12 0.00 0.00 29.99 31.32 2jr5 n HIS 93 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70