#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 2.45 0.25 1.12 2.02 -1.26 -5.13 117.35 116.81 2jr5 s TYR 2 Ca 0.00 -0.58 0.03 0.00 -0.37 0.00 0.00 57.07 56.15 2jr5 s TYR 2 Cb 0.00 -1.58 0.04 0.00 -0.40 0.00 0.00 41.96 40.02 2jr5 s TYR 2 CO 0.00 -0.13 0.35 0.25 -1.57 0.00 0.00 175.55 174.45 2jr5 n THR 3 N 2.76 0.00 -0.01 -0.71 -2.24 -1.26 -4.80 114.28 108.03 2jr5 n THR 3 Ca -0.17 -0.79 0.10 0.00 -2.27 0.00 0.00 64.05 60.93 2jr5 n THR 3 Cb 0.52 -0.86 0.52 0.00 -2.10 0.00 0.00 70.33 68.41 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 0.21 1.99 0.01 6.98 0.00 -2.01 0.33 119.26 126.78 2jr5 h ALA 4 Ca -0.12 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.78 2jr5 h ALA 4 Cb 0.52 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.23 2jr5 h ALA 4 CO 0.16 -0.08 -0.01 1.49 0.00 0.00 0.00 179.25 180.81 2jr5 h GLU 5 N 0.34 -0.02 -0.28 0.00 4.22 -2.00 -0.21 114.58 116.63 2jr5 h GLU 5 Ca 0.21 0.00 -0.16 0.00 0.08 0.00 0.00 59.36 59.49 2jr5 h GLU 5 Cb 0.37 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.62 2jr5 h GLU 5 CO -0.05 0.01 -0.45 1.96 -2.18 0.00 0.00 179.01 178.30 2jr5 h GLN 6 N -0.04 0.73 -0.99 1.92 7.50 -1.60 -2.99 115.11 119.64 2jr5 h GLN 6 Ca -0.00 -0.41 0.09 0.00 0.50 0.00 0.00 58.65 58.83 2jr5 h GLN 6 Cb 0.04 0.02 -0.07 0.00 0.05 0.00 0.00 27.48 27.52 2jr5 h GLN 6 CO 0.00 1.03 0.63 0.87 -1.50 0.00 0.00 178.83 179.86 2jr5 h LYS 7 N 0.58 1.05 -0.27 1.46 1.57 -0.14 -0.21 116.57 120.61 2jr5 h LYS 7 Ca 0.04 -0.06 -0.00 0.00 -1.87 0.00 0.00 60.65 58.75 2jr5 h LYS 7 Cb 1.00 -0.24 -0.01 0.00 0.08 0.00 0.00 32.23 33.07 2jr5 h LYS 7 CO 0.10 0.69 0.15 0.00 -0.57 0.00 0.00 179.45 179.82 2jr5 h ALA 8 N 1.48 0.35 -0.60 3.86 0.00 -0.90 -0.95 119.26 122.50 2jr5 h ALA 8 Ca 0.45 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 55.27 2jr5 h ALA 8 Cb 0.30 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 17.95 2jr5 h ALA 8 CO -0.21 -0.13 0.25 0.00 0.00 0.00 0.00 179.25 179.16 2jr5 h ARG 9 N 0.33 0.86 -0.38 0.00 3.08 -1.17 -0.17 114.38 116.93 2jr5 h ARG 9 Ca 0.10 -0.13 -0.04 0.00 0.07 0.00 0.00 59.98 59.98 2jr5 h ARG 9 Cb 0.05 -0.16 -0.02 0.00 0.08 0.00 0.00 29.97 29.93 2jr5 h ARG 9 CO -0.02 0.70 0.09 0.82 -1.07 0.00 0.00 179.97 180.49 2jr5 h ILE 10 N 0.85 1.23 -0.59 2.04 2.04 -0.76 -2.79 117.51 119.54 2jr5 h ILE 10 Ca 0.21 -0.78 -0.04 0.00 1.00 0.00 0.00 64.86 65.25 2jr5 h ILE 10 Cb 0.14 1.02 -0.03 0.00 -0.74 0.00 0.00 36.82 37.21 2jr5 h ILE 10 CO -0.02 0.27 0.20 0.50 0.00 0.00 0.00 178.15 179.10 2jr5 h LYS 11 N 0.46 0.87 0.00 2.37 3.64 -0.44 -1.43 116.57 122.05 2jr5 h LYS 11 Ca 0.12 -0.15 -0.02 0.00 -1.27 0.00 0.00 60.65 59.33 2jr5 h LYS 11 Cb 0.31 -0.14 -0.00 0.00 -0.41 0.00 0.00 32.23 31.98 2jr5 h LYS 11 CO 0.00 0.73 -0.07 -1.49 -2.27 0.00 0.00 179.45 176.36 2jr5 h TRP 12 N 0.85 0.00 0.00 1.91 4.06 -0.83 -1.07 115.95 120.87 2jr5 h TRP 12 Ca 0.20 0.00 -0.26 0.00 2.06 0.00 0.00 58.89 60.89 2jr5 h TRP 12 Cb 0.22 0.00 -0.04 0.00 -1.00 0.00 0.00 29.16 28.33 2jr5 h TRP 12 CO 0.01 0.07 -1.40 0.00 -3.56 0.00 0.00 178.44 173.57 2jr5 h ALA 13 N 1.93 0.60 -0.06 1.49 0.00 -1.03 -3.37 119.26 118.81 2jr5 h ALA 13 Ca -0.00 -1.22 -0.09 0.00 0.00 0.00 0.00 54.91 53.60 2jr5 h ALA 13 Cb 0.19 0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.20 2jr5 h ALA 13 CO 0.01 1.44 -0.30 0.00 0.00 0.00 0.00 179.25 180.39 2jr5 n ARG 15 N -4.44 0.67 0.00 0.00 -4.01 -0.48 -4.46 116.66 103.93 2jr5 n ARG 15 Ca -0.08 -1.32 0.00 0.00 -1.04 0.00 0.00 57.85 55.41 2jr5 n ARG 15 Cb 0.49 -0.16 0.00 0.00 -3.04 0.00 0.00 32.46 29.75 2jr5 n ARG 15 CO 0.00 0.00 0.00 -2.13 -3.04 0.00 0.00 177.63 172.46 2jr5 n ARG 16 N -1.63 0.00 0.00 2.89 0.63 -1.26 -4.72 116.66 112.57 2jr5 n ARG 16 Ca 0.07 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 57.00 2jr5 n ARG 16 Cb 0.26 -0.17 0.00 0.00 0.45 0.00 0.00 32.46 33.00 2jr5 n ARG 16 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 2jr5 n GLY 17 N 0.00 1.26 3.40 5.14 0.00 -1.26 -4.90 105.19 108.83 2jr5 n GLY 17 Ca 0.00 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.58 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 0.70 3.24 0.47 1.61 1.75 -1.26 -4.85 119.30 120.96 2jr5 s MET 18 Ca 0.00 -1.43 0.27 0.00 -1.25 0.00 0.00 55.69 53.28 2jr5 s MET 18 Cb 0.00 -4.42 0.88 0.00 2.84 0.00 0.00 34.83 34.13 2jr5 s MET 18 CO 0.00 -1.63 1.80 -0.07 -0.65 0.00 0.00 175.02 174.47 2jr5 h LEU 19 N 10.15 0.00 -1.86 4.11 3.38 -1.91 -2.68 115.31 126.50 2jr5 h LEU 19 Ca -0.15 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.82 2jr5 h LEU 19 Cb 1.06 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.81 2jr5 h LEU 19 CO 1.09 0.09 0.05 -0.08 0.09 0.00 0.00 178.44 179.68 2jr5 h GLU 20 N 0.00 0.14 0.00 1.13 4.81 -1.96 -2.08 114.58 116.62 2jr5 h GLU 20 Ca -0.00 -0.01 -0.11 0.00 -0.13 0.00 0.00 59.36 59.11 2jr5 h GLU 20 Cb 0.77 -0.03 -0.02 0.00 0.63 0.00 0.00 28.75 30.10 2jr5 h GLU 20 CO 0.01 0.11 -1.54 1.28 -0.73 0.00 0.00 179.01 178.14 2jr5 n LEU 21 N -4.50 0.59 -0.23 1.64 7.99 -1.05 -4.09 117.00 117.35 2jr5 n LEU 21 Ca -0.01 0.25 0.13 0.00 -0.01 0.00 0.00 56.01 56.37 2jr5 n LEU 21 Cb 0.10 0.07 0.43 0.00 -0.11 0.00 0.00 43.42 43.91 2jr5 n LEU 21 CO 0.35 0.07 1.22 -0.78 -1.51 0.00 0.00 177.39 176.73 2jr5 h ASP 22 N 0.00 0.55 -0.61 -1.43 1.82 -1.06 0.26 116.42 115.95 2jr5 h ASP 22 Ca -0.13 0.03 0.06 0.00 -0.39 0.00 0.00 57.03 56.60 2jr5 h ASP 22 Cb 1.39 -0.08 -0.04 0.00 0.68 0.00 0.00 39.33 41.29 2jr5 h ASP 22 CO 0.02 0.28 0.40 0.58 -1.61 0.00 0.00 179.24 178.92 2jr5 h VAL 23 N 0.59 1.02 0.00 2.25 2.07 -1.68 -2.31 116.25 118.18 2jr5 h VAL 23 Ca 0.42 -0.21 -0.30 0.00 0.82 0.00 0.00 66.70 67.43 2jr5 h VAL 23 Cb 0.78 0.34 -0.05 0.00 -1.52 0.00 0.00 31.29 30.84 2jr5 h VAL 23 CO -0.17 0.11 -2.12 0.55 0.02 0.00 0.00 177.57 175.96 2jr5 n VAL 24 N -4.47 1.12 -0.05 2.57 3.14 -0.41 -4.54 118.33 115.68 2jr5 n VAL 24 Ca 0.08 -0.59 -0.14 0.00 -2.96 0.00 0.00 64.34 60.74 2jr5 n VAL 24 Cb 0.21 -0.83 -0.08 0.00 -1.06 0.00 0.00 33.84 32.09 2jr5 n VAL 24 CO 0.00 0.00 0.00 0.40 -6.46 0.00 0.00 176.83 170.77 2jr5 h ILE 25 N 0.00 1.37 0.35 1.55 2.04 -0.53 -3.13 117.51 119.17 2jr5 h ILE 25 Ca -0.44 -1.41 -0.02 0.00 1.00 0.00 0.00 64.86 64.00 2jr5 h ILE 25 Cb 1.87 1.98 0.00 0.00 -0.74 0.00 0.00 36.82 39.93 2jr5 h ILE 25 CO -0.01 0.41 -0.18 0.24 0.00 0.00 0.00 178.15 178.60 2jr5 h MET 26 N -0.05 -0.48 -0.90 2.37 2.86 -1.63 0.41 114.93 117.51 2jr5 h MET 26 Ca 0.01 0.03 0.05 0.00 -2.06 0.00 0.00 59.70 57.74 2jr5 h MET 26 Cb 0.75 0.11 -0.06 0.00 0.06 0.00 0.00 31.60 32.46 2jr5 h MET 26 CO 0.04 -0.32 0.59 -1.35 1.06 0.00 0.00 176.91 176.93 2jr5 h PRO 27 N -0.50 1.05 -0.34 -0.22 0.11 -1.79 -0.82 132.00 129.49 2jr5 h PRO 27 Ca -0.04 -0.06 -0.12 0.00 0.11 0.00 0.00 66.00 65.88 2jr5 h PRO 27 Cb 0.39 -0.24 -0.01 0.00 0.11 0.00 0.00 31.00 31.26 2jr5 h PRO 27 CO 0.07 0.69 -0.27 0.35 -0.21 0.00 0.00 178.00 178.63 2jr5 h PHE 28 N 1.08 0.92 -0.81 0.65 3.57 -1.42 -3.08 116.94 117.84 2jr5 h PHE 28 Ca 0.37 -0.26 0.03 0.00 3.53 0.00 0.00 57.97 61.64 2jr5 h PHE 28 Cb 0.11 -0.20 -0.05 0.00 2.79 0.00 0.00 35.95 38.60 2jr5 h PHE 28 CO -0.00 1.02 0.52 0.35 -2.23 0.00 0.00 178.31 177.97 2jr5 h PHE 29 N 0.55 0.98 -0.62 0.41 3.57 0.58 0.35 116.94 122.77 2jr5 h PHE 29 Ca 0.06 0.03 0.08 0.00 3.53 0.00 0.00 57.97 61.67 2jr5 h PHE 29 Cb 0.84 -0.32 -0.06 0.00 2.79 0.00 0.00 35.95 39.19 2jr5 h PHE 29 CO 0.07 0.57 0.27 0.93 -2.23 0.00 0.00 178.31 177.92 2jr5 h GLU 30 N 1.02 0.48 0.10 1.11 5.08 -1.13 0.37 114.58 121.61 2jr5 h GLU 30 Ca 0.32 -0.03 -0.27 0.00 -1.00 0.00 0.00 59.36 58.38 2jr5 h GLU 30 Cb 0.00 -0.11 0.03 0.00 0.50 0.00 0.00 28.75 29.17 2jr5 h GLU 30 CO -0.11 0.32 -1.13 0.93 -1.00 0.00 0.00 179.01 178.01 2jr5 h GLU 31 N 0.49 0.60 0.00 2.33 5.08 -1.29 -3.34 114.58 118.45 2jr5 h GLU 31 Ca 0.30 -0.77 -0.04 0.00 -1.00 0.00 0.00 59.36 57.85 2jr5 h GLU 31 Cb 0.31 0.25 -0.01 0.00 0.50 0.00 0.00 28.75 29.81 2jr5 h GLU 31 CO -0.26 1.34 -0.48 0.00 -1.00 0.00 0.00 179.01 178.61 2jr5 h PHE 33 N 0.00 -0.25 0.00 0.00 3.04 -0.38 0.10 116.94 119.45 2jr5 h PHE 33 Ca -0.02 0.03 -0.04 0.00 3.98 0.00 0.00 57.97 61.92 2jr5 h PHE 33 Cb 1.15 0.16 -0.01 0.00 2.56 0.00 0.00 35.95 39.81 2jr5 h PHE 33 CO 0.00 -0.17 -0.21 0.22 -2.02 0.00 0.00 178.31 176.13 2jr5 h ASP 34 N -0.06 0.00 1.85 0.41 3.58 -1.76 -3.06 116.42 117.38 2jr5 h ASP 34 Ca 0.14 0.00 -0.03 0.00 0.42 0.00 0.00 57.03 57.57 2jr5 h ASP 34 Cb 0.28 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.32 2jr5 h ASP 34 CO -0.32 0.21 -0.15 -1.28 -2.88 0.00 0.00 179.24 174.81 2jr5 h SER 35 N 0.00 0.00 -2.82 2.28 0.87 -1.14 -3.45 113.55 109.29 2jr5 h SER 35 Ca -0.00 0.00 -0.52 0.00 -1.23 0.00 0.00 61.79 60.03 2jr5 h SER 35 Cb 0.63 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.58 2jr5 h SER 35 CO 0.03 0.13 -0.32 -0.76 -0.53 0.00 0.00 176.83 175.38 2jr5 s LEU 36 N -6.26 4.20 0.77 2.23 1.43 -0.56 -5.10 118.68 115.39 2jr5 s LEU 36 Ca 0.06 0.40 -0.09 0.00 -1.03 0.00 0.00 54.13 53.47 2jr5 s LEU 36 Cb 0.06 -3.18 0.09 0.00 0.03 0.00 0.00 46.19 43.18 2jr5 s LEU 36 CO 0.69 -0.08 1.11 0.42 0.23 0.00 0.00 176.35 178.72 2jr5 s THR 37 N -1.93 2.14 0.23 5.49 -4.23 -1.26 -4.79 115.64 111.30 2jr5 s THR 37 Ca 0.39 -0.17 -0.07 0.00 -1.18 0.00 0.00 61.69 60.66 2jr5 s THR 37 Cb -0.11 -2.98 0.20 0.00 1.34 0.00 0.00 72.50 70.96 2jr5 s THR 37 CO 0.30 0.00 1.86 -0.33 -0.54 0.00 0.00 174.62 175.91 2jr5 h GLU 38 N -0.88 0.96 -0.32 3.99 4.39 -1.98 0.31 114.58 121.05 2jr5 h GLU 38 Ca -0.44 -0.06 -0.04 0.00 0.34 0.00 0.00 59.36 59.16 2jr5 h GLU 38 Cb 1.31 -0.22 -0.01 0.00 -0.10 0.00 0.00 28.75 29.73 2jr5 h GLU 38 CO 0.58 0.64 0.05 0.66 -1.16 0.00 0.00 179.01 179.78 2jr5 h SER 39 N 0.99 0.51 -0.66 1.42 4.64 -1.99 0.63 113.55 119.09 2jr5 h SER 39 Ca 0.35 -0.26 -0.07 0.00 -0.47 0.00 0.00 61.79 61.34 2jr5 h SER 39 Cb 0.09 -0.14 -0.03 0.00 -0.31 0.00 0.00 62.40 62.02 2jr5 h SER 39 CO -0.14 0.65 0.14 -0.33 -0.87 0.00 0.00 176.83 176.27 2jr5 h GLU 40 N 0.36 1.08 -0.29 4.77 5.08 -1.77 -0.27 114.58 123.53 2jr5 h GLU 40 Ca 0.10 -0.27 0.04 0.00 -1.00 0.00 0.00 59.36 58.23 2jr5 h GLU 40 Cb 0.35 -0.13 -0.04 0.00 0.50 0.00 0.00 28.75 29.43 2jr5 h GLU 40 CO 0.01 0.98 0.05 0.37 -1.00 0.00 0.00 179.01 179.42 2jr5 h GLN 41 N 1.00 0.15 -0.20 2.33 4.15 -0.20 -1.17 115.11 121.18 2jr5 h GLN 41 Ca 0.21 -0.01 -0.12 0.00 0.77 0.00 0.00 58.65 59.50 2jr5 h GLN 41 Cb 0.40 -0.03 -0.01 0.00 0.21 0.00 0.00 27.48 28.04 2jr5 h GLN 41 CO 0.01 0.10 -0.39 0.22 -1.93 0.00 0.00 178.83 176.84 2jr5 h ASP 42 N 0.16 0.46 -0.53 -0.69 3.58 -0.55 -1.48 116.42 117.38 2jr5 h ASP 42 Ca 0.14 -0.20 -0.03 0.00 0.42 0.00 0.00 57.03 57.36 2jr5 h ASP 42 Cb 0.15 -0.13 -0.02 0.00 1.72 0.00 0.00 39.33 41.05 2jr5 h ASP 42 CO -0.18 0.81 0.20 -0.78 -2.88 0.00 0.00 179.24 176.40 2jr5 h ASP 43 N 0.37 0.74 -0.49 2.28 3.58 -0.70 0.06 116.42 122.26 2jr5 h ASP 43 Ca 0.04 -0.18 -0.06 0.00 0.42 0.00 0.00 57.03 57.24 2jr5 h ASP 43 Cb 0.85 -0.19 -0.02 0.00 1.72 0.00 0.00 39.33 41.69 2jr5 h ASP 43 CO 0.07 0.72 0.06 0.15 -2.88 0.00 0.00 179.24 177.36 2jr5 h PHE 44 N 0.72 0.89 -0.74 0.28 3.57 -0.96 -2.57 116.94 118.13 2jr5 h PHE 44 Ca 0.17 -0.13 -0.01 0.00 3.53 0.00 0.00 57.97 61.53 2jr5 h PHE 44 Cb 0.22 -0.24 -0.04 0.00 2.79 0.00 0.00 35.95 38.69 2jr5 h PHE 44 CO 0.01 0.82 0.41 0.28 -2.23 0.00 0.00 178.31 177.60 2jr5 h VAL 45 N 0.70 1.22 -0.96 1.41 2.07 -1.03 -1.99 116.25 117.68 2jr5 h VAL 45 Ca 0.15 -0.53 0.05 0.00 0.82 0.00 0.00 66.70 67.19 2jr5 h VAL 45 Cb 0.43 0.22 -0.06 0.00 -1.52 0.00 0.00 31.29 30.35 2jr5 h VAL 45 CO 0.01 0.24 0.62 0.00 0.02 0.00 0.00 177.57 178.47 2jr5 h ALA 46 N 1.42 1.42 -0.69 1.67 0.00 -0.61 -1.52 119.26 120.95 2jr5 h ALA 46 Ca 0.26 -0.03 -0.07 0.00 0.00 0.00 0.00 54.91 55.07 2jr5 h ALA 46 Cb 0.02 -0.31 -0.03 0.00 0.00 0.00 0.00 17.79 17.46 2jr5 h ALA 46 CO -0.04 0.46 0.18 1.25 0.00 0.00 0.00 179.25 181.09 2jr5 h LEU 47 N 1.16 1.03 -2.30 0.00 6.46 -1.00 -3.02 115.31 117.63 2jr5 h LEU 47 Ca 0.40 -0.21 -0.01 0.00 -0.12 0.00 0.00 57.88 57.93 2jr5 h LEU 47 Cb 0.10 -0.27 -0.00 0.00 -0.73 0.00 0.00 40.66 39.75 2jr5 h LEU 47 CO -0.14 0.99 -0.04 -0.07 -0.62 0.00 0.00 178.44 178.56 2jr5 h LEU 48 N 1.04 0.00 0.00 2.25 3.38 -0.86 0.74 115.31 121.86 2jr5 h LEU 48 Ca 0.22 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.19 2jr5 h LEU 48 Cb 0.35 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.10 2jr5 h LEU 48 CO 0.00 0.04 -0.01 -0.62 0.09 0.00 0.00 178.44 177.94 2jr5 n GLU 49 N -3.42 0.21 -1.27 1.13 1.02 -1.14 -4.68 120.64 112.48 2jr5 n GLU 49 Ca -0.02 0.17 -0.04 0.00 -0.02 0.00 0.00 57.16 57.25 2jr5 n GLU 49 Cb 0.16 -1.74 0.02 0.00 -0.02 0.00 0.00 31.44 29.86 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 -2.11 0.39 -4.64 1.62 2.88 0.25 -5.12 113.62 106.89 2jr5 n SER 50 Ca 0.06 -1.29 -0.25 0.00 -1.33 0.00 0.00 58.87 56.05 2jr5 n SER 50 Cb 0.41 -0.11 0.11 0.00 -0.75 0.00 0.00 64.21 63.87 2jr5 n SER 50 CO 0.00 0.00 0.00 -1.81 -1.23 0.00 0.00 175.04 172.00 2jr5 s ASP 51 N -1.81 4.26 -0.45 -3.46 1.11 -1.26 -5.05 116.67 110.00 2jr5 s ASP 51 Ca 0.13 0.02 0.06 0.00 0.18 0.00 0.00 52.55 52.94 2jr5 s ASP 51 Cb -0.01 -0.43 0.41 0.00 1.07 0.00 0.00 42.92 43.96 2jr5 s ASP 51 CO 0.09 -1.94 1.07 -0.90 1.18 0.00 0.00 175.17 174.67 2jr5 n ASP 52 N -3.03 4.48 -0.07 0.27 5.75 -1.26 -4.81 116.55 117.87 2jr5 n ASP 52 Ca 0.13 -3.66 -0.10 0.00 -0.01 0.00 0.00 54.79 51.15 2jr5 n ASP 52 Cb 0.60 -0.48 -0.07 0.00 -1.03 0.00 0.00 41.12 40.14 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 2.67 0.00 -0.85 0.11 0.14 -1.98 -2.68 132.00 129.40 2jr5 h PRO 53 Ca 0.25 0.00 0.02 0.00 0.14 0.00 0.00 66.00 66.41 2jr5 h PRO 53 Cb 0.87 0.00 -0.04 0.00 0.14 0.00 0.00 31.00 31.97 2jr5 h PRO 53 CO 0.82 0.54 0.56 -0.44 0.14 0.00 0.00 178.00 179.63 2jr5 h ASP 54 N -1.00 0.96 -0.04 1.44 5.19 -1.95 -0.52 116.42 120.51 2jr5 h ASP 54 Ca -0.07 -0.02 0.01 0.00 -0.62 0.00 0.00 57.03 56.33 2jr5 h ASP 54 Cb 0.69 -0.23 -0.01 0.00 0.18 0.00 0.00 39.33 39.96 2jr5 h ASP 54 CO -0.04 0.69 -0.02 0.25 -3.12 0.00 0.00 179.24 176.99 2jr5 h LEU 55 N 1.13 -0.06 -1.16 1.55 6.46 -1.88 0.62 115.31 121.97 2jr5 h LEU 55 Ca 0.32 0.02 0.00 0.00 -0.12 0.00 0.00 57.88 58.10 2jr5 h LEU 55 Cb -0.10 0.04 -0.04 0.00 -0.73 0.00 0.00 40.66 39.83 2jr5 h LEU 55 CO -0.08 -0.03 0.52 0.15 -0.62 0.00 0.00 178.44 178.38 2jr5 h PHE 56 N -0.02 1.04 -0.48 1.25 3.57 -1.13 -2.00 116.94 119.17 2jr5 h PHE 56 Ca 0.02 0.01 -0.11 0.00 3.53 0.00 0.00 57.97 61.42 2jr5 h PHE 56 Cb 0.05 -0.35 -0.01 0.00 2.79 0.00 0.00 35.95 38.43 2jr5 h PHE 56 CO -0.11 0.67 -0.14 0.00 -2.23 0.00 0.00 178.31 176.50 2jr5 h ALA 57 N 1.46 0.67 -0.18 2.41 0.00 -0.47 -2.67 119.26 120.48 2jr5 h ALA 57 Ca 0.30 -0.35 -0.09 0.00 0.00 0.00 0.00 54.91 54.76 2jr5 h ALA 57 Cb -0.09 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.51 2jr5 h ALA 57 CO -0.06 0.59 -0.29 -1.49 0.00 0.00 0.00 179.25 178.00 2jr5 h TRP 58 N 0.79 0.39 -0.58 0.00 4.06 -0.50 0.31 115.95 120.43 2jr5 h TRP 58 Ca 0.12 -0.08 -0.02 0.00 2.06 0.00 0.00 58.89 60.96 2jr5 h TRP 58 Cb 0.70 -0.09 -0.03 0.00 -1.00 0.00 0.00 29.16 28.74 2jr5 h TRP 58 CO 0.05 0.61 0.27 0.28 -3.56 0.00 0.00 178.44 176.09 2jr5 h VAL 59 N 0.30 1.19 0.00 1.49 2.07 -1.17 -2.23 116.25 117.91 2jr5 h VAL 59 Ca 0.04 -0.56 0.00 0.00 0.82 0.00 0.00 66.70 67.00 2jr5 h VAL 59 Cb 0.68 0.47 0.00 0.00 -1.52 0.00 0.00 31.29 30.92 2jr5 h VAL 59 CO 0.05 0.23 -0.65 0.24 0.02 0.00 0.00 177.57 177.46 2jr5 h MET 60 N 0.81 0.00 0.00 1.57 2.86 -1.09 -3.48 114.93 115.60 2jr5 h MET 60 Ca 0.20 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.84 2jr5 h MET 60 Cb 0.10 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.76 2jr5 h MET 60 CO -0.03 0.00 0.00 0.41 1.06 0.00 0.00 176.91 178.35 2jr5 n GLY 61 N 1.22 0.88 0.17 8.32 0.00 0.83 -4.95 105.19 111.66 2jr5 n GLY 61 Ca 0.02 -0.46 0.03 0.00 0.00 0.00 0.00 46.02 45.61 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 -2.41 0.00 -2.62 1.61 -0.00 0.34 -4.98 115.22 107.16 2jr5 n HIS 62 Ca 0.00 0.00 -0.26 0.00 -0.00 0.00 0.00 57.72 57.46 2jr5 n HIS 62 Cb 0.06 0.00 0.02 0.00 -0.00 0.00 0.00 29.99 30.07 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 -0.92 1.55 -0.12 1.57 0.00 -0.92 -4.90 107.32 103.58 2jr5 s GLY 63 Ca 0.06 -0.72 -0.09 0.00 0.00 0.00 0.00 44.72 43.97 2jr5 s GLY 63 CO 0.14 -0.50 0.32 1.09 0.00 0.00 0.00 173.10 174.15 2jr5 s ARG 64 N -4.80 0.34 0.30 2.90 1.70 -1.26 -4.79 118.95 113.34 2jr5 s ARG 64 Ca 0.50 0.52 0.03 0.00 -0.47 0.00 0.00 55.73 56.31 2jr5 s ARG 64 Cb -0.10 0.08 -0.06 0.00 -0.57 0.00 0.00 34.95 34.30 2jr5 s ARG 64 CO 0.43 -0.09 0.07 0.00 -1.08 0.00 0.00 175.30 174.63 2jr5 h GLU 66 N 2.21 0.29 -5.52 0.00 4.39 -2.03 -3.46 114.58 110.45 2jr5 h GLU 66 Ca -0.40 -0.49 -0.68 0.00 0.34 0.00 0.00 59.36 58.13 2jr5 h GLU 66 Cb 1.24 0.18 -0.30 0.00 -0.10 0.00 0.00 28.75 29.77 2jr5 h GLU 66 CO 0.67 1.23 -0.84 0.54 -1.16 0.00 0.00 179.01 179.45 2jr5 s ASN 67 N -7.11 3.40 0.36 1.42 4.22 -1.26 -5.00 114.94 110.98 2jr5 s ASN 67 Ca -0.19 -0.46 0.26 0.00 -2.14 0.00 0.00 52.86 50.33 2jr5 s ASN 67 Cb 0.05 -1.33 0.81 0.00 1.28 0.00 0.00 41.25 42.06 2jr5 s ASN 67 CO 0.79 0.19 1.76 -0.07 -2.04 0.00 0.00 177.10 177.72 2jr5 h LEU 68 N 6.51 0.00 -0.21 3.54 3.38 -1.98 -3.09 115.31 123.45 2jr5 h LEU 68 Ca -0.25 0.00 0.01 0.00 0.09 0.00 0.00 57.88 57.73 2jr5 h LEU 68 Cb 1.22 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.95 2jr5 h LEU 68 CO 0.50 0.00 0.11 1.23 0.09 0.00 0.00 178.44 180.37 2jr5 h GLY 69 N 3.44 0.28 1.92 0.83 0.00 -1.99 0.33 103.07 107.87 2jr5 h GLY 69 Ca 0.00 -0.08 -0.13 0.00 0.00 0.00 0.00 47.33 47.12 2jr5 h GLY 69 CO 0.00 0.08 -0.58 1.41 0.00 0.00 0.00 176.54 177.45 2jr5 h LEU 70 N 0.24 0.09 -0.85 3.11 3.38 -1.94 -3.03 115.31 116.31 2jr5 h LEU 70 Ca 0.08 -0.05 -0.09 0.00 0.09 0.00 0.00 57.88 57.91 2jr5 h LEU 70 Cb 0.00 -0.03 -0.02 0.00 0.09 0.00 0.00 40.66 40.71 2jr5 h LEU 70 CO -0.04 0.65 -0.11 0.00 0.09 0.00 0.00 178.44 179.02 2jr5 h ALA 71 N 1.35 1.03 0.00 1.53 0.00 -1.32 -2.18 119.26 119.67 2jr5 h ALA 71 Ca -0.00 -0.31 -0.06 0.00 0.00 0.00 0.00 54.91 54.54 2jr5 h ALA 71 Cb 1.04 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.65 2jr5 h ALA 71 CO 0.08 0.59 -0.26 0.00 0.00 0.00 0.00 179.25 179.65 2jr5 h ALA 72 N 1.21 1.34 -0.28 0.00 0.00 -0.26 -0.40 119.26 120.86 2jr5 h ALA 72 Ca 0.11 -0.24 -0.03 0.00 0.00 0.00 0.00 54.91 54.75 2jr5 h ALA 72 Cb 0.58 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 2jr5 h ALA 72 CO 0.04 0.33 0.06 0.52 0.00 0.00 0.00 179.25 180.19 2jr5 h MET 73 N 0.00 0.46 -0.43 0.00 2.07 -1.31 -2.41 114.93 113.31 2jr5 h MET 73 Ca -0.00 -0.12 -0.08 0.00 -2.07 0.00 0.00 59.70 57.43 2jr5 h MET 73 Cb 0.54 -0.06 -0.02 0.00 -1.87 0.00 0.00 31.60 30.20 2jr5 h MET 73 CO 0.03 0.56 -0.07 0.28 1.07 0.00 0.00 176.91 178.78 2jr5 h VAL 74 N 0.29 1.25 -0.64 -2.22 2.07 -1.16 -2.57 116.25 113.27 2jr5 h VAL 74 Ca 0.09 -1.09 0.09 0.00 0.82 0.00 0.00 66.70 66.61 2jr5 h VAL 74 Cb 0.31 1.00 -0.07 0.00 -1.52 0.00 0.00 31.29 31.02 2jr5 h VAL 74 CO 0.00 0.37 0.28 -0.78 0.02 0.00 0.00 177.57 177.46 2jr5 h ASP 75 N 0.68 0.32 -0.06 0.57 1.82 -0.88 1.00 116.42 119.87 2jr5 h ASP 75 Ca 0.12 0.07 -0.10 0.00 -0.39 0.00 0.00 57.03 56.73 2jr5 h ASP 75 Cb 0.53 0.02 -0.01 0.00 0.68 0.00 0.00 39.33 40.55 2jr5 h ASP 75 CO 0.03 0.19 -0.28 0.11 -1.61 0.00 0.00 179.24 177.68 2jr5 h LYS 76 N 0.48 0.50 -0.50 0.28 1.57 -1.15 -0.91 116.57 116.85 2jr5 h LYS 76 Ca 0.32 -0.20 -0.04 0.00 -1.87 0.00 0.00 60.65 58.86 2jr5 h LYS 76 Cb 0.36 -0.02 -0.02 0.00 0.08 0.00 0.00 32.23 32.62 2jr5 h LYS 76 CO -0.28 0.74 0.18 0.82 -0.57 0.00 0.00 179.45 180.34 2jr5 h ILE 77 N 0.44 1.22 -0.63 1.86 2.04 -0.87 -1.68 117.51 119.90 2jr5 h ILE 77 Ca 0.06 -0.72 -0.02 0.00 1.00 0.00 0.00 64.86 65.18 2jr5 h ILE 77 Cb 0.72 0.75 -0.03 0.00 -0.74 0.00 0.00 36.82 37.52 2jr5 h ILE 77 CO 0.06 0.27 0.32 0.58 0.00 0.00 0.00 178.15 179.37 2jr5 h VAL 78 N 0.68 1.21 -0.80 1.67 2.07 -0.46 0.20 116.25 120.82 2jr5 h VAL 78 Ca 0.17 -0.57 0.03 0.00 0.82 0.00 0.00 66.70 67.15 2jr5 h VAL 78 Cb 0.24 0.43 -0.05 0.00 -1.52 0.00 0.00 31.29 30.39 2jr5 h VAL 78 CO -0.01 0.24 0.51 0.00 0.02 0.00 0.00 177.57 178.33 2jr5 h ALA 79 N 1.15 1.06 -0.18 1.67 0.00 -0.96 -0.67 119.26 121.32 2jr5 h ALA 79 Ca 0.22 -0.03 -0.17 0.00 0.00 0.00 0.00 54.91 54.92 2jr5 h ALA 79 Cb 0.09 -0.26 -0.00 0.00 0.00 0.00 0.00 17.79 17.61 2jr5 h ALA 79 CO -0.03 0.32 -0.60 1.25 0.00 0.00 0.00 179.25 180.19 2jr5 h HIS 80 N 0.99 0.78 -0.35 0.00 6.17 -0.89 -3.01 115.15 118.84 2jr5 h HIS 80 Ca 0.32 -0.29 0.00 0.00 0.71 0.00 0.00 60.37 61.11 2jr5 h HIS 80 Cb 0.02 -0.14 -0.02 0.00 2.52 0.00 0.00 27.41 29.80 2jr5 h HIS 80 CO -0.03 1.06 0.22 -0.97 0.71 0.00 0.00 177.93 178.91 2jr5 h ASN 81 N 0.46 0.40 -0.67 3.26 -1.24 -0.00 -2.13 115.58 115.66 2jr5 h ASN 81 Ca -0.00 -0.01 0.18 0.00 0.71 0.00 0.00 56.30 57.17 2jr5 h ASN 81 Cb 1.16 -0.10 -0.03 0.00 0.73 0.00 0.00 38.32 40.08 2jr5 h ASN 81 CO 0.12 0.30 0.47 0.25 -1.29 0.00 0.00 177.43 177.28 2jr5 h LEU 82 N 0.47 0.08 -0.65 0.34 5.85 -1.00 0.33 115.31 120.73 2jr5 h LEU 82 Ca 0.13 0.01 -0.06 0.00 0.84 0.00 0.00 57.88 58.79 2jr5 h LEU 82 Cb -0.03 -0.01 -0.03 0.00 0.37 0.00 0.00 40.66 40.96 2jr5 h LEU 82 CO -0.03 0.04 0.17 -1.28 -0.34 0.00 0.00 178.44 177.00 2jr5 h SER 83 N 0.08 0.98 0.05 1.25 0.87 -1.53 0.27 113.55 115.53 2jr5 h SER 83 Ca 0.32 -0.23 -0.10 0.00 -1.23 0.00 0.00 61.79 60.55 2jr5 h SER 83 Cb 1.16 -0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 62.85 2jr5 h SER 83 CO -0.03 0.95 -0.31 0.11 -0.53 0.00 0.00 176.83 177.03 2jr5 h LYS 84 N 0.96 0.38 -0.50 2.24 1.57 -0.56 -1.39 116.57 119.28 2jr5 h LYS 84 Ca 0.20 -0.15 -0.13 0.00 -1.87 0.00 0.00 60.65 58.70 2jr5 h LYS 84 Cb 0.35 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.63 2jr5 h LYS 84 CO 0.00 0.66 -0.20 0.28 -0.57 0.00 0.00 179.45 179.62 2jr5 h VAL 85 N 0.34 1.27 0.00 0.50 2.07 -0.37 0.13 116.25 120.19 2jr5 h VAL 85 Ca 0.04 -1.37 -0.02 0.00 0.82 0.00 0.00 66.70 66.18 2jr5 h VAL 85 Cb 0.71 1.09 -0.00 0.00 -1.52 0.00 0.00 31.29 31.57 2jr5 h VAL 85 CO 0.05 0.47 -0.11 0.08 0.02 0.00 0.00 177.57 178.09 2jr5 h ARG 86 N 0.88 0.00 0.00 1.57 0.11 -0.31 -3.30 114.38 113.33 2jr5 h ARG 86 Ca 0.12 0.00 -0.09 0.00 0.10 0.00 0.00 59.98 60.10 2jr5 h ARG 86 Cb 0.78 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.85 2jr5 h ARG 86 CO 0.06 0.11 -0.72 1.25 0.10 0.00 0.00 179.97 180.77 2jr5 h LEU 87 N 0.00 0.00 -8.75 0.08 5.85 -1.07 -3.34 115.31 108.08 2jr5 h LEU 87 Ca -0.00 -0.30 -0.56 0.00 0.84 0.00 0.00 57.88 57.86 2jr5 h LEU 87 Cb 0.97 0.00 -0.06 0.00 0.37 0.00 0.00 40.66 41.94 2jr5 h LEU 87 CO 0.01 1.05 0.99 -1.61 -0.34 0.00 0.00 178.44 178.55 2jr5 s GLU 88 N -2.22 3.66 -0.67 1.25 2.02 0.44 -2.98 118.70 120.20 2jr5 s GLU 88 Ca -0.19 0.74 0.00 0.00 0.02 0.00 0.00 54.97 55.53 2jr5 s GLU 88 Cb 0.03 -3.96 0.00 0.00 0.10 0.00 0.00 34.13 30.30 2jr5 s GLU 88 CO 0.39 -1.46 0.00 1.58 0.02 0.00 0.00 175.26 175.79 2jr5 n HIS 89 N 8.28 0.00 0.00 1.61 -0.00 -1.26 -4.19 115.22 119.66 2jr5 n HIS 89 Ca 0.14 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.86 2jr5 n HIS 89 Cb 0.49 -1.82 0.00 0.00 -0.00 0.00 0.00 29.99 28.66 2jr5 n HIS 89 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 2jr5 n HIS 90 N -2.47 0.00 -3.80 1.57 8.25 -1.16 -4.77 115.22 112.84 2jr5 n HIS 90 Ca -0.06 0.00 -0.06 0.00 -0.26 0.00 0.00 57.72 57.34 2jr5 n HIS 90 Cb 0.38 0.00 -0.02 0.00 1.12 0.00 0.00 29.99 31.47 2jr5 n HIS 90 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 2jr5 s HIS 91 N 0.00 -0.19 -0.17 4.41 -3.43 -1.24 -4.19 115.29 110.48 2jr5 s HIS 91 Ca 0.00 -0.20 -0.00 0.00 -0.80 0.00 0.00 55.06 54.05 2jr5 s HIS 91 Cb 0.00 0.68 0.04 0.00 -1.43 0.00 0.00 32.58 31.87 2jr5 s HIS 91 CO 0.00 -1.06 -0.05 -1.01 -2.00 0.00 0.00 174.74 170.61 2jr5 s HIS 92 N -3.67 1.72 0.15 0.38 3.76 -1.26 -5.06 115.29 111.31 2jr5 s HIS 92 Ca 0.11 -1.10 -0.29 0.00 -0.15 0.00 0.00 55.06 53.63 2jr5 s HIS 92 Cb -0.04 -1.32 -0.07 0.00 1.11 0.00 0.00 32.58 32.25 2jr5 s HIS 92 CO 0.04 -0.62 0.90 -1.58 -0.85 0.00 0.00 174.74 172.63 2jr5 s HIS 93 N 1.63 3.87 -2.52 1.40 2.46 -1.26 -5.22 115.29 115.65 2jr5 s HIS 93 Ca 0.01 1.77 0.20 0.00 0.47 0.00 0.00 55.06 57.50 2jr5 s HIS 93 Cb -0.15 -2.96 0.16 0.00 -0.13 0.00 0.00 32.58 29.50 2jr5 s HIS 93 CO -0.08 0.34 1.14 0.72 -2.47 0.00 0.00 174.74 174.39