#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 2.98 0.00 1.12 2.02 -1.26 -4.96 117.35 117.25 2jr5 s TYR 2 Ca 0.00 -2.38 0.00 0.00 -0.37 0.00 0.00 57.07 54.32 2jr5 s TYR 2 Cb 0.00 -2.24 0.00 0.00 -0.40 0.00 0.00 41.96 39.32 2jr5 s TYR 2 CO 0.00 -0.89 0.00 0.25 -1.57 0.00 0.00 175.55 173.34 2jr5 n THR 3 N 4.49 0.00 -0.10 -0.71 -2.24 -1.26 -4.92 114.28 109.54 2jr5 n THR 3 Ca -0.03 0.00 0.01 0.00 -2.27 0.00 0.00 64.05 61.76 2jr5 n THR 3 Cb 0.42 -0.76 0.30 0.00 -2.10 0.00 0.00 70.33 68.19 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 -0.10 1.49 -0.74 6.98 0.00 -1.99 -1.21 119.26 123.70 2jr5 h ALA 4 Ca 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.82 2jr5 h ALA 4 Cb 0.00 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 17.53 2jr5 h ALA 4 CO 0.00 0.42 0.47 0.93 0.00 0.00 0.00 179.25 181.08 2jr5 h GLU 5 N 0.76 0.98 -0.26 0.00 3.07 -2.00 -1.18 114.58 115.94 2jr5 h GLU 5 Ca 0.19 -0.07 -0.14 0.00 -0.50 0.00 0.00 59.36 58.85 2jr5 h GLU 5 Cb 0.03 -0.22 -0.01 0.00 -0.84 0.00 0.00 28.75 27.72 2jr5 h GLU 5 CO -0.03 0.66 -0.40 1.96 -1.40 0.00 0.00 179.01 179.80 2jr5 h GLN 6 N 1.00 0.61 -0.52 2.33 7.50 -1.74 -2.87 115.11 121.41 2jr5 h GLN 6 Ca 0.27 -0.31 0.00 0.00 0.50 0.00 0.00 58.65 59.11 2jr5 h GLN 6 Cb -0.09 0.01 -0.03 0.00 0.05 0.00 0.00 27.48 27.42 2jr5 h GLN 6 CO -0.06 0.90 0.33 0.87 -1.50 0.00 0.00 178.83 179.38 2jr5 h LYS 7 N 0.50 0.70 -0.49 1.46 1.79 -0.53 -1.66 116.57 118.34 2jr5 h LYS 7 Ca 0.04 -0.05 -0.06 0.00 -2.18 0.00 0.00 60.65 58.40 2jr5 h LYS 7 Cb 0.91 -0.15 -0.02 0.00 -1.58 0.00 0.00 32.23 31.39 2jr5 h LYS 7 CO 0.08 0.48 0.04 0.00 -1.08 0.00 0.00 179.45 178.97 2jr5 h ALA 8 N 1.65 1.15 -0.49 3.86 0.00 -1.02 0.21 119.26 124.62 2jr5 h ALA 8 Ca 0.19 -0.24 -0.05 0.00 0.00 0.00 0.00 54.91 54.81 2jr5 h ALA 8 Cb -0.05 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 2jr5 h ALA 8 CO -0.04 0.55 0.11 0.00 0.00 0.00 0.00 179.25 179.87 2jr5 h ARG 9 N 0.75 0.75 -0.01 0.00 3.08 -1.25 -1.73 114.38 115.97 2jr5 h ARG 9 Ca 0.15 -0.15 -0.00 0.00 0.07 0.00 0.00 59.98 60.05 2jr5 h ARG 9 Cb 0.39 -0.11 -0.00 0.00 0.08 0.00 0.00 29.97 30.33 2jr5 h ARG 9 CO 0.01 0.69 -0.01 0.82 -1.07 0.00 0.00 179.97 180.41 2jr5 h ILE 10 N 0.72 1.42 -0.45 2.04 2.04 -0.89 -2.84 117.51 119.55 2jr5 h ILE 10 Ca 0.16 -1.26 -0.01 0.00 1.00 0.00 0.00 64.86 64.76 2jr5 h ILE 10 Cb 0.29 2.26 -0.02 0.00 -0.74 0.00 0.00 36.82 38.60 2jr5 h ILE 10 CO -0.00 0.33 0.25 0.07 0.00 0.00 0.00 178.15 178.80 2jr5 h LYS 11 N -0.50 0.61 0.00 2.37 2.10 -0.89 0.14 116.57 120.39 2jr5 h LYS 11 Ca 0.00 -0.05 -0.03 0.00 -2.00 0.00 0.00 60.65 58.57 2jr5 h LYS 11 Cb 0.54 -0.13 -0.00 0.00 -0.90 0.00 0.00 32.23 31.74 2jr5 h LYS 11 CO 0.00 0.45 -0.14 -1.49 -2.00 0.00 0.00 179.45 176.27 2jr5 h TRP 12 N 0.62 0.00 0.03 0.07 4.06 -1.34 -3.32 115.95 116.07 2jr5 h TRP 12 Ca 0.16 0.00 -0.39 0.00 2.06 0.00 0.00 58.89 60.72 2jr5 h TRP 12 Cb 0.01 0.00 -0.06 0.00 -1.00 0.00 0.00 29.16 28.11 2jr5 h TRP 12 CO 0.00 0.14 -2.36 0.00 -3.56 0.00 0.00 178.44 172.66 2jr5 n ALA 13 N -2.18 1.29 0.25 1.49 0.00 -0.06 -4.44 120.51 116.86 2jr5 n ALA 13 Ca 0.00 -0.99 0.10 0.00 0.00 0.00 0.00 53.44 52.56 2jr5 n ALA 13 Cb 0.38 -0.21 0.65 0.00 0.00 0.00 0.00 19.45 20.28 2jr5 n ALA 13 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2jr5 n ARG 15 N -3.82 -0.03 -0.40 0.00 1.74 -1.25 -4.68 116.66 108.21 2jr5 n ARG 15 Ca -0.02 -1.73 0.00 0.00 -0.77 0.00 0.00 57.85 55.33 2jr5 n ARG 15 Cb 0.25 -0.52 0.00 0.00 -1.02 0.00 0.00 32.46 31.17 2jr5 n ARG 15 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 2jr5 n ARG 16 N -2.33 -1.14 0.00 5.56 3.00 -1.26 -4.85 116.66 115.64 2jr5 n ARG 16 Ca 0.11 0.85 0.00 0.00 -0.01 0.00 0.00 57.85 58.80 2jr5 n ARG 16 Cb 0.39 -0.95 0.00 0.00 0.00 0.00 0.00 32.46 31.89 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 -0.90 2.00 2.80 -0.13 0.00 -1.26 -4.77 105.19 102.93 2jr5 n GLY 17 Ca 0.00 -0.20 -0.28 0.00 0.00 0.00 0.00 46.02 45.54 2jr5 n GLY 17 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 2jr5 s MET 18 N 0.00 0.95 0.18 1.61 0.23 -1.26 -5.00 119.30 116.02 2jr5 s MET 18 Ca 0.00 -0.52 0.12 0.00 -1.03 0.00 0.00 55.69 54.26 2jr5 s MET 18 Cb 0.00 -2.13 -0.08 0.00 -1.53 0.00 0.00 34.83 31.09 2jr5 s MET 18 CO 0.00 -0.59 1.28 -0.07 -2.03 0.00 0.00 175.02 173.62 2jr5 h LEU 19 N 8.17 0.00 -0.60 0.18 3.38 -1.94 -3.35 115.31 121.16 2jr5 h LEU 19 Ca -0.18 0.00 0.06 0.00 0.09 0.00 0.00 57.88 57.85 2jr5 h LEU 19 Cb 1.11 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.81 2jr5 h LEU 19 CO 0.36 0.73 0.31 -0.33 0.09 0.00 0.00 178.44 179.59 2jr5 h GLU 20 N 0.00 0.56 -0.38 1.13 3.07 -1.99 -2.68 114.58 114.29 2jr5 h GLU 20 Ca -0.04 -0.03 -0.03 0.00 -0.50 0.00 0.00 59.36 58.76 2jr5 h GLU 20 Cb 1.59 -0.13 -0.02 0.00 -0.84 0.00 0.00 28.75 29.35 2jr5 h GLU 20 CO 0.09 0.37 0.12 -0.07 -1.40 0.00 0.00 179.01 178.12 2jr5 h LEU 21 N 0.58 0.55 -1.62 1.33 -0.00 -1.96 -2.87 115.31 111.33 2jr5 h LEU 21 Ca 0.27 -0.20 0.10 0.00 -0.00 0.00 0.00 57.88 58.05 2jr5 h LEU 21 Cb 0.19 -0.14 -0.04 0.00 -0.00 0.00 0.00 40.66 40.67 2jr5 h LEU 21 CO -0.19 0.61 0.41 -0.78 -0.00 0.00 0.00 178.44 178.49 2jr5 h ASP 22 N 0.47 0.39 -0.81 -0.43 3.58 -1.65 -0.62 116.42 117.34 2jr5 h ASP 22 Ca 0.12 0.01 0.02 0.00 0.42 0.00 0.00 57.03 57.60 2jr5 h ASP 22 Cb 0.25 -0.07 -0.04 0.00 1.72 0.00 0.00 39.33 41.19 2jr5 h ASP 22 CO -0.00 0.23 0.54 0.58 -2.88 0.00 0.00 179.24 177.71 2jr5 h VAL 23 N 0.43 1.18 0.00 2.25 2.07 -1.38 -2.95 116.25 117.85 2jr5 h VAL 23 Ca 0.29 -0.37 -0.18 0.00 0.82 0.00 0.00 66.70 67.26 2jr5 h VAL 23 Cb 0.54 0.02 -0.03 0.00 -1.52 0.00 0.00 31.29 30.30 2jr5 h VAL 23 CO -0.08 0.19 -2.17 1.33 0.02 0.00 0.00 177.57 176.86 2jr5 n VAL 24 N -4.43 0.68 0.07 2.57 0.24 -0.71 -4.55 118.33 112.21 2jr5 n VAL 24 Ca 0.10 -0.67 -0.13 0.00 -2.04 0.00 0.00 64.34 61.60 2jr5 n VAL 24 Cb 0.06 -0.23 -0.09 0.00 -1.47 0.00 0.00 33.84 32.11 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 1.01 0.20 1.34 2.04 -1.06 -3.12 117.51 117.91 2jr5 h ILE 25 Ca -0.27 -0.78 0.00 0.00 1.00 0.00 0.00 64.86 64.81 2jr5 h ILE 25 Cb 1.60 1.48 -0.02 0.00 -0.74 0.00 0.00 36.82 39.15 2jr5 h ILE 25 CO 0.01 0.18 -0.19 -0.03 0.00 0.00 0.00 178.15 178.12 2jr5 h MET 26 N -0.58 -0.41 -0.52 2.37 4.05 -1.76 0.32 114.93 118.40 2jr5 h MET 26 Ca -0.02 0.03 -0.05 0.00 -0.28 0.00 0.00 59.70 59.38 2jr5 h MET 26 Cb 0.44 0.09 -0.02 0.00 -0.80 0.00 0.00 31.60 31.31 2jr5 h MET 26 CO 0.03 -0.27 0.11 -1.35 0.23 0.00 0.00 176.91 175.66 2jr5 h PRO 27 N -0.42 0.80 -0.37 0.39 0.11 -1.80 -1.59 132.00 129.12 2jr5 h PRO 27 Ca -0.00 -0.17 -0.14 0.00 0.11 0.00 0.00 66.00 65.80 2jr5 h PRO 27 Cb 0.40 -0.12 -0.01 0.00 0.11 0.00 0.00 31.00 31.38 2jr5 h PRO 27 CO -0.05 0.74 -0.33 0.35 -0.21 0.00 0.00 178.00 178.50 2jr5 h PHE 28 N 0.77 1.04 -0.59 0.65 3.57 -1.43 -3.19 116.94 117.76 2jr5 h PHE 28 Ca 0.17 -0.30 0.02 0.00 3.53 0.00 0.00 57.97 61.39 2jr5 h PHE 28 Cb 0.31 -0.22 -0.04 0.00 2.79 0.00 0.00 35.95 38.79 2jr5 h PHE 28 CO 0.02 1.11 0.37 0.35 -2.23 0.00 0.00 178.31 177.92 2jr5 h PHE 29 N 0.68 0.69 -0.64 0.41 3.57 0.11 0.21 116.94 121.97 2jr5 h PHE 29 Ca 0.06 0.02 0.09 0.00 3.53 0.00 0.00 57.97 61.67 2jr5 h PHE 29 Cb 0.91 -0.23 -0.07 0.00 2.79 0.00 0.00 35.95 39.36 2jr5 h PHE 29 CO 0.06 0.40 0.27 0.93 -2.23 0.00 0.00 178.31 177.75 2jr5 h GLU 30 N 0.73 0.47 -0.03 1.11 4.39 -1.29 0.47 114.58 120.43 2jr5 h GLU 30 Ca 0.24 -0.03 -0.11 0.00 0.34 0.00 0.00 59.36 59.79 2jr5 h GLU 30 Cb 0.00 -0.11 0.01 0.00 -0.10 0.00 0.00 28.75 28.55 2jr5 h GLU 30 CO -0.09 0.31 -0.43 0.93 -1.16 0.00 0.00 179.01 178.57 2jr5 h GLU 31 N 0.48 0.33 -0.28 2.33 4.39 -1.49 -3.32 114.58 117.03 2jr5 h GLU 31 Ca 0.32 -0.33 -0.06 0.00 0.34 0.00 0.00 59.36 59.63 2jr5 h GLU 31 Cb 0.36 0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 29.08 2jr5 h GLU 31 CO -0.28 1.00 -0.10 0.00 -1.16 0.00 0.00 179.01 178.47 2jr5 h PHE 33 N 0.43 0.62 -0.22 0.00 3.57 -0.16 0.52 116.94 121.71 2jr5 h PHE 33 Ca 0.08 0.02 0.05 0.00 3.53 0.00 0.00 57.97 61.65 2jr5 h PHE 33 Cb 0.44 -0.19 -0.01 0.00 2.79 0.00 0.00 35.95 38.98 2jr5 h PHE 33 CO 0.01 0.21 0.16 0.22 -2.23 0.00 0.00 178.31 176.68 2jr5 h ASP 34 N 0.51 0.07 0.12 0.41 3.58 -1.62 -2.20 116.42 117.27 2jr5 h ASP 34 Ca 0.43 -0.00 -0.23 0.00 0.42 0.00 0.00 57.03 57.65 2jr5 h ASP 34 Cb 0.92 -0.01 -0.04 0.00 1.72 0.00 0.00 39.33 41.91 2jr5 h ASP 34 CO -0.17 0.04 -2.11 -0.24 -2.88 0.00 0.00 179.24 173.88 2jr5 n SER 35 N -4.49 0.15 -4.76 2.28 2.88 0.02 -4.94 113.62 104.77 2jr5 n SER 35 Ca 0.02 0.07 -0.41 0.00 -1.33 0.00 0.00 58.87 57.22 2jr5 n SER 35 Cb 0.25 1.13 -0.04 0.00 -0.75 0.00 0.00 64.21 64.80 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 -5.27 4.51 0.58 2.46 1.43 -0.29 -5.04 118.68 117.06 2jr5 s LEU 36 Ca -0.08 2.35 -0.01 0.00 -1.03 0.00 0.00 54.13 55.36 2jr5 s LEU 36 Cb 0.09 -3.63 0.04 0.00 0.03 0.00 0.00 46.19 42.72 2jr5 s LEU 36 CO 0.85 -0.27 0.83 0.42 0.23 0.00 0.00 176.35 178.41 2jr5 s THR 37 N -0.94 2.68 0.23 5.49 -4.23 -1.26 -4.86 115.64 112.74 2jr5 s THR 37 Ca 0.47 -0.55 -0.07 0.00 -1.18 0.00 0.00 61.69 60.36 2jr5 s THR 37 Cb -0.34 -3.04 0.20 0.00 1.34 0.00 0.00 72.50 70.66 2jr5 s THR 37 CO 0.43 -0.03 1.70 -0.33 -0.54 0.00 0.00 174.62 175.84 2jr5 h GLU 38 N -0.07 0.27 -0.05 3.99 4.39 -1.96 0.37 114.58 121.53 2jr5 h GLU 38 Ca -0.43 -0.02 -0.00 0.00 0.34 0.00 0.00 59.36 59.25 2jr5 h GLU 38 Cb 1.30 -0.06 -0.00 0.00 -0.10 0.00 0.00 28.75 29.88 2jr5 h GLU 38 CO 0.54 0.18 0.03 0.66 -1.16 0.00 0.00 179.01 179.26 2jr5 h SER 39 N 0.28 0.06 -0.25 1.42 4.64 -1.99 0.15 113.55 117.86 2jr5 h SER 39 Ca 0.36 -0.06 -0.01 0.00 -0.47 0.00 0.00 61.79 61.61 2jr5 h SER 39 Cb 0.58 -0.01 -0.01 0.00 -0.31 0.00 0.00 62.40 62.64 2jr5 h SER 39 CO -0.45 0.10 0.11 -0.33 -0.87 0.00 0.00 176.83 175.39 2jr5 h GLU 40 N 0.01 0.36 -0.87 4.77 5.08 -1.82 -2.21 114.58 119.90 2jr5 h GLU 40 Ca 0.02 -0.06 0.01 0.00 -1.00 0.00 0.00 59.36 58.32 2jr5 h GLU 40 Cb 0.05 -0.06 -0.04 0.00 0.50 0.00 0.00 28.75 29.20 2jr5 h GLU 40 CO -0.00 0.39 0.58 0.37 -1.00 0.00 0.00 179.01 179.35 2jr5 h GLN 41 N 0.25 1.15 -0.46 2.33 -0.00 -0.77 -1.68 115.11 115.93 2jr5 h GLN 41 Ca 0.08 -0.07 -0.01 0.00 -0.00 0.00 0.00 58.65 58.66 2jr5 h GLN 41 Cb 0.16 -0.26 -0.02 0.00 0.00 0.00 0.00 27.48 27.36 2jr5 h GLN 41 CO -0.01 0.76 0.27 0.22 0.00 0.00 0.00 178.83 180.07 2jr5 h ASP 42 N 1.18 0.56 -0.62 -0.69 3.58 -0.46 0.46 116.42 120.43 2jr5 h ASP 42 Ca 0.32 -0.07 -0.02 0.00 0.42 0.00 0.00 57.03 57.68 2jr5 h ASP 42 Cb -0.13 -0.14 -0.03 0.00 1.72 0.00 0.00 39.33 40.74 2jr5 h ASP 42 CO -0.07 0.47 0.32 -0.78 -2.88 0.00 0.00 179.24 176.30 2jr5 h ASP 43 N 0.61 0.80 -0.14 2.28 1.82 -1.07 -1.42 116.42 119.30 2jr5 h ASP 43 Ca 0.16 -0.12 -0.01 0.00 -0.39 0.00 0.00 57.03 56.68 2jr5 h ASP 43 Cb 0.02 -0.20 -0.01 0.00 0.68 0.00 0.00 39.33 39.82 2jr5 h ASP 43 CO -0.03 0.69 0.07 0.15 -1.61 0.00 0.00 179.24 178.51 2jr5 h PHE 44 N 0.85 0.21 -0.11 0.28 3.57 -0.87 -2.36 116.94 118.51 2jr5 h PHE 44 Ca 0.22 -0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.71 2jr5 h PHE 44 Cb 0.09 -0.06 -0.01 0.00 2.79 0.00 0.00 35.95 38.76 2jr5 h PHE 44 CO -0.00 0.26 0.07 0.28 -2.23 0.00 0.00 178.31 176.68 2jr5 h VAL 45 N 0.10 1.06 -0.32 1.41 2.07 -0.71 -2.49 116.25 117.36 2jr5 h VAL 45 Ca 0.05 -0.14 -0.00 0.00 0.82 0.00 0.00 66.70 67.43 2jr5 h VAL 45 Cb 0.13 0.95 -0.02 0.00 -1.52 0.00 0.00 31.29 30.83 2jr5 h VAL 45 CO -0.01 0.05 0.20 0.00 0.02 0.00 0.00 177.57 177.83 2jr5 h ALA 46 N 1.00 1.75 -0.45 1.67 0.00 -1.23 -1.95 119.26 120.05 2jr5 h ALA 46 Ca 0.04 -0.03 -0.12 0.00 0.00 0.00 0.00 54.91 54.80 2jr5 h ALA 46 Cb 0.02 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 2jr5 h ALA 46 CO -0.01 0.23 -0.18 1.25 0.00 0.00 0.00 179.25 180.54 2jr5 h LEU 47 N 0.44 0.94 -1.03 0.00 5.85 -1.08 -3.14 115.31 117.29 2jr5 h LEU 47 Ca 0.12 -0.39 0.00 0.00 0.84 0.00 0.00 57.88 58.45 2jr5 h LEU 47 Cb -0.03 -0.26 0.00 0.00 0.37 0.00 0.00 40.66 40.74 2jr5 h LEU 47 CO -0.02 1.12 0.00 -0.07 -0.34 0.00 0.00 178.44 179.12 2jr5 h LEU 48 N 0.76 0.00 -1.50 2.25 3.38 -0.92 -3.32 115.31 115.96 2jr5 h LEU 48 Ca 0.11 0.00 0.04 0.00 0.09 0.00 0.00 57.88 58.12 2jr5 h LEU 48 Cb 0.74 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.46 2jr5 h LEU 48 CO 0.06 0.00 0.39 -0.33 0.09 0.00 0.00 178.44 178.65 2jr5 h GLU 49 N 0.00 0.62 -2.00 1.13 5.08 -1.47 -3.38 114.58 114.56 2jr5 h GLU 49 Ca 0.00 -0.04 -0.10 0.00 -1.00 0.00 0.00 59.36 58.22 2jr5 h GLU 49 Cb 0.41 -0.14 -0.28 0.00 0.50 0.00 0.00 28.75 29.24 2jr5 h GLU 49 CO 0.00 0.41 -0.41 -1.12 -1.00 0.00 0.00 179.01 176.89 2jr5 s SER 50 N -6.41 -0.13 0.16 1.42 0.01 -1.25 -4.90 113.70 102.60 2jr5 s SER 50 Ca -0.09 0.58 0.00 0.00 1.31 0.00 0.00 55.95 57.75 2jr5 s SER 50 Cb 0.18 1.33 0.00 0.00 0.21 0.00 0.00 66.02 67.75 2jr5 s SER 50 CO 0.75 -0.27 0.00 -0.67 0.41 0.00 0.00 173.24 173.46 2jr5 n ASP 51 N 5.38 -7.10 -4.05 2.44 2.03 -1.26 -4.95 116.55 109.05 2jr5 n ASP 51 Ca -0.05 1.36 -0.34 0.00 0.52 0.00 0.00 54.79 56.27 2jr5 n ASP 51 Cb 0.50 -4.37 -0.10 0.00 -0.72 0.00 0.00 41.12 36.44 2jr5 n ASP 51 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 2jr5 s ASP 52 N -0.42 5.27 0.25 1.67 -1.08 -1.26 -4.88 116.67 116.23 2jr5 s ASP 52 Ca 0.00 -3.29 0.13 0.00 -0.52 0.00 0.00 52.55 48.87 2jr5 s ASP 52 Cb 0.00 -1.81 0.14 0.00 -1.46 0.00 0.00 42.92 39.79 2jr5 s ASP 52 CO 0.00 -0.25 1.47 1.55 0.52 0.00 0.00 175.17 178.46 2jr5 h PRO 53 N 6.41 0.00 -0.15 4.34 0.13 -1.95 -2.17 132.00 138.61 2jr5 h PRO 53 Ca 0.05 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 65.16 2jr5 h PRO 53 Cb 0.87 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.00 2jr5 h PRO 53 CO 0.75 0.64 0.02 -0.44 -0.23 0.00 0.00 178.00 178.74 2jr5 h ASP 54 N 0.00 0.24 0.04 1.44 5.19 -1.90 0.18 116.42 121.61 2jr5 h ASP 54 Ca -0.01 -0.26 0.01 0.00 -0.62 0.00 0.00 57.03 56.15 2jr5 h ASP 54 Cb 1.37 -0.06 -0.01 0.00 0.18 0.00 0.00 39.33 40.80 2jr5 h ASP 54 CO 0.08 0.44 -0.06 0.25 -3.12 0.00 0.00 179.24 176.84 2jr5 h LEU 55 N 0.03 -0.16 -0.31 1.55 6.46 -1.95 -1.97 115.31 118.96 2jr5 h LEU 55 Ca 0.05 0.02 0.02 0.00 -0.12 0.00 0.00 57.88 57.84 2jr5 h LEU 55 Cb 0.30 0.06 -0.02 0.00 -0.73 0.00 0.00 40.66 40.27 2jr5 h LEU 55 CO 0.00 -0.09 0.17 0.15 -0.62 0.00 0.00 178.44 178.05 2jr5 h PHE 56 N -0.13 0.31 -0.26 1.25 3.57 -1.28 -1.25 116.94 119.16 2jr5 h PHE 56 Ca 0.01 0.01 -0.08 0.00 3.53 0.00 0.00 57.97 61.44 2jr5 h PHE 56 Cb 0.13 -0.10 -0.01 0.00 2.79 0.00 0.00 35.95 38.76 2jr5 h PHE 56 CO -0.11 0.18 -0.19 0.00 -2.23 0.00 0.00 178.31 175.96 2jr5 h ALA 57 N 1.15 1.20 0.04 2.41 0.00 -0.52 0.02 119.26 123.54 2jr5 h ALA 57 Ca 0.12 -0.30 -0.24 0.00 0.00 0.00 0.00 54.91 54.49 2jr5 h ALA 57 Cb 0.02 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 2jr5 h ALA 57 CO -0.07 0.52 -1.18 -1.49 0.00 0.00 0.00 179.25 177.03 2jr5 h TRP 58 N 0.42 0.13 -0.44 0.00 4.06 -1.13 0.46 115.95 119.44 2jr5 h TRP 58 Ca 0.07 -0.10 -0.14 0.00 2.06 0.00 0.00 58.89 60.78 2jr5 h TRP 58 Cb 0.57 -0.01 -0.01 0.00 -1.00 0.00 0.00 29.16 28.72 2jr5 h TRP 58 CO 0.02 1.09 -0.27 0.28 -3.56 0.00 0.00 178.44 175.99 2jr5 h VAL 59 N 0.02 1.27 0.00 1.49 2.07 -1.03 -2.92 116.25 117.15 2jr5 h VAL 59 Ca -0.09 -1.44 0.00 0.00 0.82 0.00 0.00 66.70 65.99 2jr5 h VAL 59 Cb 1.86 1.21 0.00 0.00 -1.52 0.00 0.00 31.29 32.84 2jr5 h VAL 59 CO 0.14 0.49 0.00 0.23 0.02 0.00 0.00 177.57 178.45 2jr5 n MET 60 N -4.09 0.24 -2.38 1.57 2.81 -0.02 -4.95 117.12 110.30 2jr5 n MET 60 Ca -0.01 0.20 -0.02 0.00 -1.81 0.00 0.00 57.70 56.06 2jr5 n MET 60 Cb 0.49 -1.78 0.01 0.00 -0.71 0.00 0.00 33.22 31.23 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 1.32 0.53 0.00 3.03 0.00 -0.19 -4.97 105.19 104.91 2jr5 n GLY 61 Ca 0.06 -0.48 0.00 0.00 0.00 0.00 0.00 46.02 45.60 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 -2.00 0.00 -1.38 1.61 8.25 0.14 -5.01 115.22 116.83 2jr5 n HIS 62 Ca -0.02 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.44 2jr5 n HIS 62 Cb 0.52 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.63 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 1.52 -4.27 0.24 -1.41 0.00 -0.77 -4.99 105.19 95.50 2jr5 n GLY 63 Ca 0.00 -0.42 0.00 0.00 0.00 0.00 0.00 46.02 45.60 2jr5 n GLY 63 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2jr5 n ARG 64 N 0.81 0.00 -3.71 1.61 1.74 -1.26 -4.95 116.66 110.90 2jr5 n ARG 64 Ca 0.00 -0.52 -0.37 0.00 -0.77 0.00 0.00 57.85 56.20 2jr5 n ARG 64 Cb 0.00 -0.35 -0.11 0.00 -1.02 0.00 0.00 32.46 30.98 2jr5 n ARG 64 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 2jr5 h GLU 66 N 7.78 0.19 -4.90 0.00 4.39 -1.98 -3.44 114.58 116.61 2jr5 h GLU 66 Ca -0.37 -0.32 -0.65 0.00 0.34 0.00 0.00 59.36 58.36 2jr5 h GLU 66 Cb 1.18 0.12 -0.22 0.00 -0.10 0.00 0.00 28.75 29.73 2jr5 h GLU 66 CO 0.62 1.03 -0.60 0.54 -1.16 0.00 0.00 179.01 179.44 2jr5 s ASN 67 N -6.84 5.34 0.15 1.42 4.22 -1.26 -4.95 114.94 113.02 2jr5 s ASN 67 Ca -0.07 -0.27 0.22 0.00 -2.14 0.00 0.00 52.86 50.59 2jr5 s ASN 67 Cb 0.07 -1.97 0.87 0.00 1.28 0.00 0.00 41.25 41.51 2jr5 s ASN 67 CO 0.84 -0.08 1.67 0.18 -2.04 0.00 0.00 177.10 177.67 2jr5 n LEU 68 N 4.95 0.42 -0.06 3.54 4.77 -1.26 -2.44 117.00 126.91 2jr5 n LEU 68 Ca -0.15 0.58 -0.09 0.00 -0.03 0.00 0.00 56.01 56.33 2jr5 n LEU 68 Cb 0.51 -0.51 -0.02 0.00 -2.33 0.00 0.00 43.42 41.07 2jr5 n LEU 68 CO 0.32 -0.35 0.94 1.23 -1.33 0.00 0.00 177.39 178.20 2jr5 h GLY 69 N 2.95 0.34 0.79 -0.72 0.00 -1.99 0.30 103.07 104.73 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 0.07 -0.33 1.41 0.00 0.00 0.00 176.54 177.69 2jr5 h LEU 70 N 0.26 0.50 -2.08 3.11 3.38 -1.93 -3.23 115.31 115.32 2jr5 h LEU 70 Ca 0.11 -0.59 0.07 0.00 0.09 0.00 0.00 57.88 57.55 2jr5 h LEU 70 Cb 0.03 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.63 2jr5 h LEU 70 CO -0.08 1.00 0.20 0.00 0.09 0.00 0.00 178.44 179.66 2jr5 h ALA 71 N 0.51 2.11 -0.31 1.53 0.00 -1.29 -1.34 119.26 120.47 2jr5 h ALA 71 Ca -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 2jr5 h ALA 71 Cb 0.95 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.74 2jr5 h ALA 71 CO 0.07 -0.33 0.16 0.00 0.00 0.00 0.00 179.25 179.15 2jr5 h ALA 72 N 1.83 0.40 0.00 0.00 0.00 -0.42 0.31 119.26 121.39 2jr5 h ALA 72 Ca 0.12 -0.09 -0.13 0.00 0.00 0.00 0.00 54.91 54.81 2jr5 h ALA 72 Cb 0.51 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 2jr5 h ALA 72 CO -0.00 -0.04 -0.62 0.00 0.00 0.00 0.00 179.25 178.59 2jr5 h MET 73 N 0.37 0.00 -0.39 0.00 -0.00 -1.39 -2.54 114.93 110.99 2jr5 h MET 73 Ca 0.11 0.00 -0.13 0.00 -0.00 0.00 0.00 59.70 59.68 2jr5 h MET 73 Cb 0.11 0.00 -0.01 0.00 -0.00 0.00 0.00 31.60 31.70 2jr5 h MET 73 CO -0.01 0.62 -0.27 0.28 -0.00 0.00 0.00 176.91 177.52 2jr5 h VAL 74 N 0.00 1.28 -0.42 -0.10 2.07 -1.04 -2.88 116.25 115.16 2jr5 h VAL 74 Ca -0.01 -1.42 -0.01 0.00 0.82 0.00 0.00 66.70 66.08 2jr5 h VAL 74 Cb 1.18 1.35 -0.02 0.00 -1.52 0.00 0.00 31.29 32.27 2jr5 h VAL 74 CO 0.08 0.48 0.23 -0.78 0.02 0.00 0.00 177.57 177.60 2jr5 h ASP 75 N 0.67 0.50 -0.98 0.57 3.58 -0.21 0.60 116.42 121.15 2jr5 h ASP 75 Ca 0.08 -0.03 0.03 0.00 0.42 0.00 0.00 57.03 57.53 2jr5 h ASP 75 Cb 0.84 -0.13 -0.05 0.00 1.72 0.00 0.00 39.33 41.71 2jr5 h ASP 75 CO 0.07 0.41 0.64 0.11 -2.88 0.00 0.00 179.24 177.59 2jr5 h LYS 76 N 0.58 1.22 -0.25 0.28 1.57 -1.25 0.30 116.57 119.02 2jr5 h LYS 76 Ca 0.15 -0.07 -0.11 0.00 -1.87 0.00 0.00 60.65 58.75 2jr5 h LYS 76 Cb 0.01 -0.28 -0.00 0.00 0.08 0.00 0.00 32.23 32.04 2jr5 h LYS 76 CO -0.03 0.81 -0.27 0.82 -0.57 0.00 0.00 179.45 180.22 2jr5 h ILE 77 N 1.26 1.31 -0.80 1.86 2.04 -0.95 -2.76 117.51 119.47 2jr5 h ILE 77 Ca 0.38 -1.44 -0.02 0.00 1.00 0.00 0.00 64.86 64.79 2jr5 h ILE 77 Cb -0.04 1.66 -0.04 0.00 -0.74 0.00 0.00 36.82 37.66 2jr5 h ILE 77 CO -0.11 0.45 0.43 0.58 0.00 0.00 0.00 178.15 179.51 2jr5 h VAL 78 N 0.35 1.24 -0.59 1.67 2.07 -0.47 -0.12 116.25 120.39 2jr5 h VAL 78 Ca 0.04 -0.59 -0.02 0.00 0.82 0.00 0.00 66.70 66.95 2jr5 h VAL 78 Cb 0.83 0.16 -0.03 0.00 -1.52 0.00 0.00 31.29 30.73 2jr5 h VAL 78 CO 0.07 0.26 0.28 0.00 0.02 0.00 0.00 177.57 178.20 2jr5 h ALA 79 N 1.36 1.37 -0.17 1.67 0.00 -0.35 0.34 119.26 123.47 2jr5 h ALA 79 Ca 0.28 -0.13 -0.17 0.00 0.00 0.00 0.00 54.91 54.90 2jr5 h ALA 79 Cb 0.03 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 2jr5 h ALA 79 CO -0.05 0.49 -0.58 1.25 0.00 0.00 0.00 179.25 180.37 2jr5 h HIS 80 N 0.84 0.70 -0.18 0.00 6.17 -1.04 -3.09 115.15 118.55 2jr5 h HIS 80 Ca 0.21 -0.26 -0.14 0.00 0.71 0.00 0.00 60.37 60.89 2jr5 h HIS 80 Cb 0.10 -0.13 -0.01 0.00 2.52 0.00 0.00 27.41 29.89 2jr5 h HIS 80 CO 0.01 1.00 -0.46 -0.97 0.71 0.00 0.00 177.93 178.22 2jr5 h ASN 81 N 0.42 0.50 -0.73 3.26 -1.24 -0.28 -3.26 115.58 114.25 2jr5 h ASN 81 Ca 0.00 -0.24 0.11 0.00 0.71 0.00 0.00 56.30 56.88 2jr5 h ASN 81 Cb 1.13 -0.14 -0.08 0.00 0.73 0.00 0.00 38.32 39.96 2jr5 h ASN 81 CO 0.11 0.89 0.35 0.25 -1.29 0.00 0.00 177.43 177.74 2jr5 h LEU 82 N 0.37 0.44 -1.13 0.34 6.46 -0.27 0.13 115.31 121.66 2jr5 h LEU 82 Ca 0.02 0.07 -0.09 0.00 -0.12 0.00 0.00 57.88 57.77 2jr5 h LEU 82 Cb 0.95 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 40.87 2jr5 h LEU 82 CO 0.08 0.23 -0.38 0.77 -0.62 0.00 0.00 178.44 178.53 2jr5 h SER 83 N 0.58 0.11 0.11 1.25 4.64 -1.62 -1.98 113.55 116.63 2jr5 h SER 83 Ca 0.37 -0.04 -0.12 0.00 -0.47 0.00 0.00 61.79 61.53 2jr5 h SER 83 Cb 0.43 -0.03 -0.01 0.00 -0.31 0.00 0.00 62.40 62.48 2jr5 h SER 83 CO -0.30 0.48 -0.40 0.11 -0.87 0.00 0.00 176.83 175.86 2jr5 h LYS 84 N 0.09 0.37 -0.52 4.77 1.57 -0.89 -0.61 116.57 121.36 2jr5 h LYS 84 Ca 0.01 -0.18 -0.12 0.00 -1.87 0.00 0.00 60.65 58.49 2jr5 h LYS 84 Cb 0.71 -0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.00 2jr5 h LYS 84 CO 0.05 0.71 -0.15 0.28 -0.57 0.00 0.00 179.45 179.78 2jr5 h VAL 85 N 0.31 1.27 0.00 0.50 2.07 -0.40 -2.82 116.25 117.19 2jr5 h VAL 85 Ca 0.03 -1.30 -0.06 0.00 0.82 0.00 0.00 66.70 66.18 2jr5 h VAL 85 Cb 0.84 1.02 -0.01 0.00 -1.52 0.00 0.00 31.29 31.62 2jr5 h VAL 85 CO 0.07 0.46 -0.30 0.08 0.02 0.00 0.00 177.57 177.90 2jr5 h ARG 86 N 0.88 0.00 0.85 1.57 0.11 -1.16 -3.16 114.38 113.47 2jr5 h ARG 86 Ca 0.13 0.00 -0.04 0.00 0.10 0.00 0.00 59.98 60.17 2jr5 h ARG 86 Cb 0.71 0.00 0.01 0.00 1.11 0.00 0.00 29.97 31.80 2jr5 h ARG 86 CO 0.05 0.30 -0.41 -0.07 0.10 0.00 0.00 179.97 179.95 2jr5 h LEU 87 N 0.00 -0.96 0.00 0.08 3.38 -0.92 -3.46 115.31 113.43 2jr5 h LEU 87 Ca -0.00 0.03 0.00 0.00 0.09 0.00 0.00 57.88 57.99 2jr5 h LEU 87 Cb 1.13 0.25 0.00 0.00 0.09 0.00 0.00 40.66 42.13 2jr5 h LEU 87 CO 0.04 -0.65 0.00 -0.62 0.09 0.00 0.00 178.44 177.30 2jr5 n GLU 88 N -5.55 0.00 -3.02 1.13 1.02 -1.08 -5.11 120.64 108.02 2jr5 n GLU 88 Ca -0.15 0.00 0.05 0.00 -0.02 0.00 0.00 57.16 57.04 2jr5 n GLU 88 Cb 0.45 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.88 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 0.85 -0.06 -0.28 -0.32 5.65 -1.20 -4.95 115.29 114.99 2jr5 s HIS 89 Ca 0.00 0.03 0.00 0.00 0.25 0.00 0.00 55.06 55.34 2jr5 s HIS 89 Cb 0.00 0.01 0.15 0.00 -1.18 0.00 0.00 32.58 31.56 2jr5 s HIS 89 CO 0.00 -0.04 0.40 -1.01 -0.65 0.00 0.00 174.74 173.44 2jr5 s HIS 90 N 2.73 -0.96 -0.24 3.88 3.76 -1.26 -4.98 115.29 118.22 2jr5 s HIS 90 Ca 0.28 0.51 -0.02 0.00 -0.15 0.00 0.00 55.06 55.68 2jr5 s HIS 90 Cb 0.02 -0.09 -0.17 0.00 1.11 0.00 0.00 32.58 33.44 2jr5 s HIS 90 CO -0.21 -0.90 -0.16 1.58 -0.85 0.00 0.00 174.74 174.20 2jr5 n HIS 91 N 5.36 0.19 -3.37 1.40 -0.00 -1.26 -4.66 115.22 112.87 2jr5 n HIS 91 Ca -0.01 0.04 0.03 0.00 0.46 0.00 0.00 57.72 58.25 2jr5 n HIS 91 Cb 0.50 -1.02 -0.05 0.00 -0.12 0.00 0.00 29.99 29.29 2jr5 n HIS 91 CO 0.00 0.00 0.00 -3.38 0.46 0.00 0.00 176.34 173.42 2jr5 s HIS 92 N -2.52 -0.13 -0.23 1.57 -3.43 -1.26 -4.86 115.29 104.44 2jr5 s HIS 92 Ca -0.34 0.24 -0.27 0.00 -0.80 0.00 0.00 55.06 53.89 2jr5 s HIS 92 Cb 0.09 0.08 0.11 0.00 -1.43 0.00 0.00 32.58 31.44 2jr5 s HIS 92 CO 0.61 -0.06 0.96 -1.58 -2.00 0.00 0.00 174.74 172.66 2jr5 s HIS 93 N 1.70 -0.49 -0.47 0.38 5.04 -1.26 -5.26 115.29 114.93 2jr5 s HIS 93 Ca -0.03 1.09 0.04 0.00 -1.54 0.00 0.00 55.06 54.62 2jr5 s HIS 93 Cb -0.02 0.38 0.03 0.00 0.04 0.00 0.00 32.58 33.01 2jr5 s HIS 93 CO -0.14 -0.31 0.62 0.72 -2.34 0.00 0.00 174.74 173.29