#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jr5 s TYR 2 N 0.00 3.23 0.54 2.03 1.51 -1.26 -5.07 117.35 118.32 2jr5 s TYR 2 Ca 0.00 -0.41 -0.01 0.00 -1.01 0.00 0.00 57.07 55.64 2jr5 s TYR 2 Cb 0.00 -2.48 0.11 0.00 -0.11 0.00 0.00 41.96 39.47 2jr5 s TYR 2 CO 0.00 -0.45 0.74 0.25 -1.11 0.00 0.00 175.55 174.98 2jr5 n THR 3 N 5.09 0.00 -0.12 -0.71 -2.24 -1.26 -4.79 114.28 110.25 2jr5 n THR 3 Ca -0.12 -1.11 0.10 0.00 -2.27 0.00 0.00 64.05 60.65 2jr5 n THR 3 Cb 0.49 -1.07 0.45 0.00 -2.10 0.00 0.00 70.33 68.09 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 -0.65 1.90 -0.07 6.98 0.00 -1.98 0.23 119.26 125.67 2jr5 h ALA 4 Ca -0.24 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.65 2jr5 h ALA 4 Cb 0.88 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.55 2jr5 h ALA 4 CO 0.25 -0.04 0.03 0.93 0.00 0.00 0.00 179.25 180.43 2jr5 h GLU 5 N 0.53 0.10 -0.02 0.00 5.08 -2.01 -2.85 114.58 115.41 2jr5 h GLU 5 Ca 0.29 -0.02 -0.10 0.00 -1.00 0.00 0.00 59.36 58.53 2jr5 h GLU 5 Cb 0.45 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.67 2jr5 h GLU 5 CO -0.09 0.21 -0.48 1.96 -1.00 0.00 0.00 179.01 179.61 2jr5 h GLN 6 N -0.03 0.05 -0.71 2.33 4.20 -1.67 -2.92 115.11 116.36 2jr5 h GLN 6 Ca 0.02 -0.03 0.10 0.00 0.06 0.00 0.00 58.65 58.81 2jr5 h GLN 6 Cb 0.14 0.00 -0.07 0.00 0.30 0.00 0.00 27.48 27.85 2jr5 h GLN 6 CO -0.00 0.52 0.33 0.87 -0.67 0.00 0.00 178.83 179.88 2jr5 h LYS 7 N 0.04 0.54 -0.26 1.46 1.57 -0.35 0.27 116.57 119.84 2jr5 h LYS 7 Ca -0.00 -0.03 -0.12 0.00 -1.87 0.00 0.00 60.65 58.62 2jr5 h LYS 7 Cb 0.86 -0.12 -0.00 0.00 0.08 0.00 0.00 32.23 33.05 2jr5 h LYS 7 CO 0.06 0.36 -0.32 0.00 -0.57 0.00 0.00 179.45 178.98 2jr5 h ALA 8 N 1.45 0.39 -0.62 3.86 0.00 -1.34 0.20 119.26 123.21 2jr5 h ALA 8 Ca 0.35 -0.42 -0.07 0.00 0.00 0.00 0.00 54.91 54.78 2jr5 h ALA 8 Cb 0.41 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.09 2jr5 h ALA 8 CO -0.29 0.43 0.11 0.00 0.00 0.00 0.00 179.25 179.50 2jr5 h ARG 9 N 0.41 1.00 -0.19 0.00 3.08 -1.26 0.21 114.38 117.63 2jr5 h ARG 9 Ca 0.03 -0.25 -0.16 0.00 0.07 0.00 0.00 59.98 59.68 2jr5 h ARG 9 Cb 0.90 -0.13 0.00 0.00 0.08 0.00 0.00 29.97 30.83 2jr5 h ARG 9 CO 0.08 0.92 -0.49 0.82 -1.07 0.00 0.00 179.97 180.23 2jr5 h ILE 10 N 0.94 1.32 -0.93 2.04 2.04 -0.45 -2.42 117.51 120.05 2jr5 h ILE 10 Ca 0.19 -1.72 0.10 0.00 1.00 0.00 0.00 64.86 64.44 2jr5 h ILE 10 Cb 0.40 1.89 -0.08 0.00 -0.74 0.00 0.00 36.82 38.29 2jr5 h ILE 10 CO 0.01 0.54 0.57 0.50 0.00 0.00 0.00 178.15 179.77 2jr5 h LYS 11 N 0.37 0.91 -0.03 2.37 3.64 -0.07 0.29 116.57 124.06 2jr5 h LYS 11 Ca -0.01 -0.05 -0.12 0.00 -1.27 0.00 0.00 60.65 59.19 2jr5 h LYS 11 Cb 1.10 -0.20 -0.02 0.00 -0.41 0.00 0.00 32.23 32.70 2jr5 h LYS 11 CO 0.11 0.60 -0.56 -1.49 -2.27 0.00 0.00 179.45 175.84 2jr5 h TRP 12 N 0.94 0.10 0.12 1.91 4.06 -0.95 -1.21 115.95 120.92 2jr5 h TRP 12 Ca 0.45 -0.04 -0.01 0.00 2.06 0.00 0.00 58.89 61.36 2jr5 h TRP 12 Cb 0.41 -0.02 0.00 0.00 -1.00 0.00 0.00 29.16 28.55 2jr5 h TRP 12 CO -0.03 0.62 -0.06 0.00 -3.56 0.00 0.00 178.44 175.42 2jr5 h ALA 13 N 1.37 -0.17 0.00 1.49 0.00 -0.49 -2.97 119.26 118.49 2jr5 h ALA 13 Ca -0.00 -0.23 -0.05 0.00 0.00 0.00 0.00 54.91 54.63 2jr5 h ALA 13 Cb 1.01 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.86 2jr5 h ALA 13 CO 0.08 -0.34 -0.23 0.00 0.00 0.00 0.00 179.25 178.75 2jr5 h ARG 15 N 0.00 0.41 0.00 0.00 2.43 -1.21 -3.38 114.38 112.63 2jr5 h ARG 15 Ca -0.00 -0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.12 2jr5 h ARG 15 Cb 0.58 -0.08 0.00 0.00 -0.42 0.00 0.00 29.97 30.05 2jr5 h ARG 15 CO 0.03 0.34 0.00 0.54 -1.51 0.00 0.00 179.97 179.37 2jr5 n ARG 16 N -4.41 0.00 -0.07 0.20 5.12 -0.41 -3.78 116.66 113.31 2jr5 n ARG 16 Ca 0.01 0.00 0.12 0.00 -1.93 0.00 0.00 57.85 56.05 2jr5 n ARG 16 Cb 0.13 0.00 0.33 0.00 -1.16 0.00 0.00 32.46 31.76 2jr5 n ARG 16 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 2jr5 n GLY 17 N 0.00 0.65 3.13 -0.13 0.00 -1.26 -4.87 105.19 102.71 2jr5 n GLY 17 Ca 0.00 -0.55 -0.28 0.00 0.00 0.00 0.00 46.02 45.19 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 -1.83 2.24 0.44 1.61 0.23 -1.25 -5.03 119.30 115.72 2jr5 s MET 18 Ca 0.34 -0.65 0.23 0.00 -1.03 0.00 0.00 55.69 54.59 2jr5 s MET 18 Cb 0.20 -1.79 0.99 0.00 -1.53 0.00 0.00 34.83 32.69 2jr5 s MET 18 CO 0.30 0.15 1.87 -0.07 -2.03 0.00 0.00 175.02 175.23 2jr5 h LEU 19 N 6.68 0.00 -1.48 0.18 3.38 -1.90 -2.86 115.31 119.32 2jr5 h LEU 19 Ca -0.27 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.68 2jr5 h LEU 19 Cb 1.20 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.93 2jr5 h LEU 19 CO 0.47 0.24 0.14 -0.33 0.09 0.00 0.00 178.44 179.06 2jr5 h GLU 20 N 0.00 0.49 0.00 1.13 4.39 -1.96 -1.92 114.58 116.71 2jr5 h GLU 20 Ca -0.00 -0.06 -0.11 0.00 0.34 0.00 0.00 59.36 59.54 2jr5 h GLU 20 Cb 0.68 -0.10 -0.02 0.00 -0.10 0.00 0.00 28.75 29.21 2jr5 h GLU 20 CO 0.03 0.40 -0.50 -0.07 -1.16 0.00 0.00 179.01 177.71 2jr5 h LEU 21 N 0.49 0.00 -1.35 1.33 3.38 -1.75 -2.37 115.31 115.03 2jr5 h LEU 21 Ca 0.12 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 58.03 2jr5 h LEU 21 Cb 0.10 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.84 2jr5 h LEU 21 CO -0.01 0.50 -0.25 -0.78 0.09 0.00 0.00 178.44 177.99 2jr5 h ASP 22 N 0.00 0.11 1.06 -0.43 3.58 -1.46 0.47 116.42 119.75 2jr5 h ASP 22 Ca -0.01 -0.03 -0.07 0.00 0.42 0.00 0.00 57.03 57.34 2jr5 h ASP 22 Cb 1.12 -0.03 -0.01 0.00 1.72 0.00 0.00 39.33 42.13 2jr5 h ASP 22 CO 0.07 0.37 -0.34 0.58 -2.88 0.00 0.00 179.24 177.03 2jr5 h VAL 23 N 0.11 0.74 0.00 2.25 2.07 -1.13 -3.29 116.25 116.99 2jr5 h VAL 23 Ca 0.02 -1.54 -0.07 0.00 0.82 0.00 0.00 66.70 65.93 2jr5 h VAL 23 Cb 0.50 1.99 -0.01 0.00 -1.52 0.00 0.00 31.29 32.26 2jr5 h VAL 23 CO 0.04 0.34 -0.90 0.52 0.02 0.00 0.00 177.57 177.59 2jr5 n VAL 24 N -3.39 1.19 0.10 2.57 0.31 -0.90 -4.69 118.33 113.52 2jr5 n VAL 24 Ca 0.01 0.13 -0.15 0.00 -0.01 0.00 0.00 64.34 64.31 2jr5 n VAL 24 Cb 0.54 -1.89 -0.12 0.00 -0.91 0.00 0.00 33.84 31.46 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 -0.51 1.48 0.27 2.52 2.04 -0.30 -2.95 117.51 120.06 2jr5 h ILE 25 Ca -0.11 -2.94 -0.01 0.00 1.00 0.00 0.00 64.86 62.81 2jr5 h ILE 25 Cb 0.75 2.84 -0.01 0.00 -0.74 0.00 0.00 36.82 39.67 2jr5 h ILE 25 CO -0.07 0.86 -0.18 -0.03 0.00 0.00 0.00 178.15 178.74 2jr5 h MET 26 N 0.10 -0.42 0.00 2.37 4.05 -1.61 0.16 114.93 119.59 2jr5 h MET 26 Ca -0.12 0.03 -0.06 0.00 -0.28 0.00 0.00 59.70 59.27 2jr5 h MET 26 Cb 1.89 0.10 -0.01 0.00 -0.80 0.00 0.00 31.60 32.78 2jr5 h MET 26 CO 0.20 -0.28 -0.28 -1.00 0.23 0.00 0.00 176.91 175.78 2jr5 h PRO 27 N -0.44 0.00 -0.58 0.39 0.13 -1.74 -2.68 132.00 127.08 2jr5 h PRO 27 Ca -0.02 0.00 -0.08 0.00 -0.87 0.00 0.00 66.00 65.02 2jr5 h PRO 27 Cb 0.37 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.48 2jr5 h PRO 27 CO 0.01 0.28 0.03 0.35 -0.23 0.00 0.00 178.00 178.44 2jr5 h PHE 28 N 0.00 1.07 -0.89 1.56 3.57 -1.18 -2.00 116.94 119.07 2jr5 h PHE 28 Ca -0.00 -0.16 0.06 0.00 3.53 0.00 0.00 57.97 61.39 2jr5 h PHE 28 Cb 0.60 -0.29 -0.06 0.00 2.79 0.00 0.00 35.95 38.99 2jr5 h PHE 28 CO 0.00 0.93 0.56 0.35 -2.23 0.00 0.00 178.31 177.93 2jr5 h PHE 29 N 0.92 1.04 -0.25 0.41 3.57 -0.35 0.41 116.94 122.70 2jr5 h PHE 29 Ca 0.17 0.03 -0.03 0.00 3.53 0.00 0.00 57.97 61.67 2jr5 h PHE 29 Cb 0.49 -0.34 -0.01 0.00 2.79 0.00 0.00 35.95 38.88 2jr5 h PHE 29 CO 0.03 0.54 0.02 0.93 -2.23 0.00 0.00 178.31 177.61 2jr5 h GLU 30 N 1.03 0.42 0.07 1.11 4.39 -1.47 -2.60 114.58 117.54 2jr5 h GLU 30 Ca 0.38 -0.13 -0.00 0.00 0.34 0.00 0.00 59.36 59.95 2jr5 h GLU 30 Cb 0.14 -0.04 0.00 0.00 -0.10 0.00 0.00 28.75 28.74 2jr5 h GLU 30 CO -0.16 0.58 -0.03 0.93 -1.16 0.00 0.00 179.01 179.16 2jr5 h GLU 31 N 0.21 -0.09 -0.74 2.33 5.08 -0.85 -3.29 114.58 117.23 2jr5 h GLU 31 Ca 0.07 0.01 -0.05 0.00 -1.00 0.00 0.00 59.36 58.39 2jr5 h GLU 31 Cb 0.37 0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.61 2jr5 h GLU 31 CO 0.01 0.33 0.25 0.00 -1.00 0.00 0.00 179.01 178.60 2jr5 h PHE 33 N 1.10 0.77 0.00 0.00 3.57 -1.55 0.58 116.94 121.41 2jr5 h PHE 33 Ca 0.24 0.03 -0.02 0.00 3.53 0.00 0.00 57.97 61.76 2jr5 h PHE 33 Cb 0.27 -0.22 -0.00 0.00 2.79 0.00 0.00 35.95 38.79 2jr5 h PHE 33 CO 0.02 0.22 -0.10 0.22 -2.23 0.00 0.00 178.31 176.44 2jr5 h ASP 34 N 0.65 0.00 0.00 0.41 3.58 -1.52 -3.20 116.42 116.34 2jr5 h ASP 34 Ca 0.44 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.89 2jr5 h ASP 34 Cb 0.58 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.63 2jr5 h ASP 34 CO -0.33 0.10 -1.44 -0.24 -2.88 0.00 0.00 179.24 174.44 2jr5 n SER 35 N -3.24 1.06 -4.93 2.28 2.88 0.45 -5.00 113.62 107.13 2jr5 n SER 35 Ca 0.00 -0.28 -0.20 0.00 -1.33 0.00 0.00 58.87 57.06 2jr5 n SER 35 Cb 0.36 1.52 -0.01 0.00 -0.75 0.00 0.00 64.21 65.33 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 -3.71 3.34 0.58 2.46 1.43 0.17 -5.08 118.68 117.87 2jr5 s LEU 36 Ca -0.02 -0.75 -0.04 0.00 -1.03 0.00 0.00 54.13 52.29 2jr5 s LEU 36 Cb 0.11 -2.04 0.02 0.00 0.03 0.00 0.00 46.19 44.31 2jr5 s LEU 36 CO 0.68 -0.81 0.87 0.42 0.23 0.00 0.00 176.35 177.74 2jr5 s THR 37 N -2.50 3.35 0.33 5.49 -4.23 -1.26 -4.90 115.64 111.92 2jr5 s THR 37 Ca 0.50 -0.20 0.04 0.00 -1.18 0.00 0.00 61.69 60.84 2jr5 s THR 37 Cb -0.05 -3.32 0.16 0.00 1.34 0.00 0.00 72.50 70.63 2jr5 s THR 37 CO 0.29 -0.31 1.87 -0.33 -0.54 0.00 0.00 174.62 175.61 2jr5 h GLU 38 N -0.13 0.56 -0.12 3.99 5.08 -1.98 -0.76 114.58 121.21 2jr5 h GLU 38 Ca -0.45 -0.12 0.03 0.00 -1.00 0.00 0.00 59.36 57.82 2jr5 h GLU 38 Cb 1.27 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 30.41 2jr5 h GLU 38 CO 0.59 0.57 -0.04 0.77 -1.00 0.00 0.00 179.01 179.91 2jr5 h SER 39 N 0.54 -0.13 -0.66 1.42 0.02 -2.00 0.88 113.55 113.63 2jr5 h SER 39 Ca 0.12 0.04 -0.02 0.00 -0.84 0.00 0.00 61.79 61.09 2jr5 h SER 39 Cb 0.32 0.08 -0.03 0.00 0.14 0.00 0.00 62.40 62.91 2jr5 h SER 39 CO 0.01 -0.05 0.35 -0.33 -1.14 0.00 0.00 176.83 175.67 2jr5 h GLU 40 N -0.01 0.93 -0.79 3.45 5.08 -1.85 -2.70 114.58 118.69 2jr5 h GLU 40 Ca 0.06 -0.12 0.06 0.00 -1.00 0.00 0.00 59.36 58.36 2jr5 h GLU 40 Cb 0.10 -0.18 -0.06 0.00 0.50 0.00 0.00 28.75 29.12 2jr5 h GLU 40 CO -0.13 0.71 0.48 0.37 -1.00 0.00 0.00 179.01 179.44 2jr5 h GLN 41 N 0.90 0.86 -0.46 2.33 4.15 -0.65 -2.37 115.11 119.87 2jr5 h GLN 41 Ca 0.23 -0.05 0.00 0.00 0.77 0.00 0.00 58.65 59.60 2jr5 h GLN 41 Cb 0.07 -0.19 -0.02 0.00 0.21 0.00 0.00 27.48 27.54 2jr5 h GLN 41 CO -0.03 0.57 0.31 0.22 -1.93 0.00 0.00 178.83 177.96 2jr5 h ASP 42 N 0.88 0.53 -0.95 -0.69 3.58 -0.51 0.14 116.42 119.39 2jr5 h ASP 42 Ca 0.34 -0.01 0.03 0.00 0.42 0.00 0.00 57.03 57.80 2jr5 h ASP 42 Cb 0.16 -0.13 -0.05 0.00 1.72 0.00 0.00 39.33 41.02 2jr5 h ASP 42 CO -0.17 0.38 0.63 0.44 -2.88 0.00 0.00 179.24 177.65 2jr5 h ASP 43 N 0.63 1.06 -0.47 2.28 5.19 -1.32 0.18 116.42 123.96 2jr5 h ASP 43 Ca 0.17 -0.02 -0.14 0.00 -0.62 0.00 0.00 57.03 56.43 2jr5 h ASP 43 Cb -0.07 -0.25 -0.01 0.00 0.18 0.00 0.00 39.33 39.17 2jr5 h ASP 43 CO -0.04 0.75 -0.23 0.15 -3.12 0.00 0.00 179.24 176.74 2jr5 h PHE 44 N 1.24 1.14 -0.44 4.55 3.57 -0.84 -2.48 116.94 123.67 2jr5 h PHE 44 Ca 0.37 -0.29 -0.07 0.00 3.53 0.00 0.00 57.97 61.52 2jr5 h PHE 44 Cb -0.06 -0.26 -0.02 0.00 2.79 0.00 0.00 35.95 38.40 2jr5 h PHE 44 CO -0.00 1.11 0.01 0.28 -2.23 0.00 0.00 178.31 177.49 2jr5 h VAL 45 N 0.84 1.26 -0.74 1.41 2.07 -0.08 -2.43 116.25 118.57 2jr5 h VAL 45 Ca 0.10 -1.01 0.07 0.00 0.82 0.00 0.00 66.70 66.69 2jr5 h VAL 45 Cb 0.82 1.05 -0.05 0.00 -1.52 0.00 0.00 31.29 31.59 2jr5 h VAL 45 CO 0.07 0.35 0.49 0.00 0.02 0.00 0.00 177.57 178.50 2jr5 h ALA 46 N 0.91 1.73 0.08 1.67 0.00 -0.59 -0.81 119.26 122.26 2jr5 h ALA 46 Ca 0.13 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.02 2jr5 h ALA 46 Cb 0.47 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.08 2jr5 h ALA 46 CO 0.02 0.14 -0.04 -0.07 0.00 0.00 0.00 179.25 179.31 2jr5 h LEU 47 N 0.74 -0.09 -1.83 0.00 3.38 -1.16 -3.11 115.31 113.24 2jr5 h LEU 47 Ca 0.33 -0.13 -0.02 0.00 0.09 0.00 0.00 57.88 58.15 2jr5 h LEU 47 Cb 0.32 0.02 -0.00 0.00 0.09 0.00 0.00 40.66 41.09 2jr5 h LEU 47 CO -0.11 0.08 -0.10 -0.07 0.09 0.00 0.00 178.44 178.32 2jr5 h LEU 48 N -0.26 0.00 -0.25 1.67 3.38 -0.80 0.00 115.31 119.05 2jr5 h LEU 48 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 2jr5 h LEU 48 Cb 0.22 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.97 2jr5 h LEU 48 CO 0.02 0.10 0.00 -0.62 0.09 0.00 0.00 178.44 178.03 2jr5 n GLU 49 N -3.41 0.17 -0.71 1.13 1.02 -0.41 -4.72 120.64 113.70 2jr5 n GLU 49 Ca -0.01 0.26 0.00 0.00 -0.02 0.00 0.00 57.16 57.39 2jr5 n GLU 49 Cb 0.26 -1.75 0.00 0.00 -0.02 0.00 0.00 31.44 29.94 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 -2.05 0.00 -4.94 1.62 7.64 -0.01 -5.10 113.62 110.77 2jr5 n SER 50 Ca 0.04 -0.86 -0.26 0.00 1.01 0.00 0.00 58.87 58.80 2jr5 n SER 50 Cb 0.31 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.48 2jr5 n SER 50 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 2jr5 s ASP 51 N -1.00 6.35 -0.63 6.43 2.15 -1.26 -5.03 116.67 123.68 2jr5 s ASP 51 Ca 0.00 0.25 0.03 0.00 0.43 0.00 0.00 52.55 53.26 2jr5 s ASP 51 Cb 0.00 -1.94 0.37 0.00 -0.30 0.00 0.00 42.92 41.05 2jr5 s ASP 51 CO 0.00 -0.02 1.31 0.47 -0.17 0.00 0.00 175.17 176.76 2jr5 n ASP 52 N -0.80 5.48 0.09 -0.34 8.00 -1.26 -4.61 116.55 123.10 2jr5 n ASP 52 Ca -0.06 -3.73 -0.05 0.00 0.71 0.00 0.00 54.79 51.66 2jr5 n ASP 52 Cb 0.55 -0.69 -0.02 0.00 -0.02 0.00 0.00 41.12 40.93 2jr5 n ASP 52 CO 0.00 0.00 0.00 -0.65 -0.39 0.00 0.00 177.20 176.16 2jr5 h PRO 53 N 3.00 0.00 -0.12 -0.24 0.11 -1.98 -2.83 132.00 129.94 2jr5 h PRO 53 Ca 0.32 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 66.39 2jr5 h PRO 53 Cb 0.56 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.66 2jr5 h PRO 53 CO 0.98 0.87 -0.08 -0.44 -0.21 0.00 0.00 178.00 179.12 2jr5 h ASP 54 N 0.00 0.28 -0.09 -2.05 5.19 -1.96 -0.88 116.42 116.91 2jr5 h ASP 54 Ca -0.01 -0.45 -0.00 0.00 -0.62 0.00 0.00 57.03 55.96 2jr5 h ASP 54 Cb 1.54 -0.08 -0.00 0.00 0.18 0.00 0.00 39.33 40.97 2jr5 h ASP 54 CO 0.11 0.66 0.05 0.25 -3.12 0.00 0.00 179.24 177.20 2jr5 h LEU 55 N -0.11 0.11 -1.67 1.55 6.46 -1.89 -1.05 115.31 118.71 2jr5 h LEU 55 Ca 0.02 -0.05 -0.03 0.00 -0.12 0.00 0.00 57.88 57.71 2jr5 h LEU 55 Cb 0.57 -0.03 -0.01 0.00 -0.73 0.00 0.00 40.66 40.47 2jr5 h LEU 55 CO 0.02 0.12 -0.09 0.15 -0.62 0.00 0.00 178.44 178.02 2jr5 h PHE 56 N 0.08 0.09 -0.32 1.25 3.57 -1.54 -2.43 116.94 117.65 2jr5 h PHE 56 Ca 0.03 -0.01 -0.05 0.00 3.53 0.00 0.00 57.97 61.48 2jr5 h PHE 56 Cb 0.03 -0.03 -0.01 0.00 2.79 0.00 0.00 35.95 38.73 2jr5 h PHE 56 CO -0.06 0.19 0.02 0.00 -2.23 0.00 0.00 178.31 176.24 2jr5 h ALA 57 N 1.82 0.43 -0.04 2.41 0.00 -0.22 -2.53 119.26 121.12 2jr5 h ALA 57 Ca 0.02 -0.22 -0.06 0.00 0.00 0.00 0.00 54.91 54.65 2jr5 h ALA 57 Cb 0.23 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 2jr5 h ALA 57 CO 0.01 0.16 -0.24 -1.49 0.00 0.00 0.00 179.25 177.69 2jr5 h TRP 58 N 0.36 0.07 -0.29 0.00 4.06 -0.77 0.36 115.95 119.75 2jr5 h TRP 58 Ca 0.09 -0.01 -0.06 0.00 2.06 0.00 0.00 58.89 60.97 2jr5 h TRP 58 Cb 0.40 -0.02 -0.02 0.00 -1.00 0.00 0.00 29.16 28.52 2jr5 h TRP 58 CO 0.03 0.31 -0.08 0.28 -3.56 0.00 0.00 178.44 175.42 2jr5 h VAL 59 N 0.06 1.21 0.00 1.49 2.07 -1.21 -2.81 116.25 117.06 2jr5 h VAL 59 Ca 0.01 -0.90 -0.07 0.00 0.82 0.00 0.00 66.70 66.57 2jr5 h VAL 59 Cb 0.47 1.08 -0.01 0.00 -1.52 0.00 0.00 31.29 31.31 2jr5 h VAL 59 CO 0.03 0.30 -1.07 0.24 0.02 0.00 0.00 177.57 177.09 2jr5 h MET 60 N 0.44 0.00 0.00 1.57 2.86 -0.86 -3.48 114.93 115.45 2jr5 h MET 60 Ca 0.09 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.73 2jr5 h MET 60 Cb 0.41 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.07 2jr5 h MET 60 CO 0.02 0.13 0.00 0.41 1.06 0.00 0.00 176.91 178.53 2jr5 n GLY 61 N 1.26 0.69 2.66 8.32 0.00 0.10 -5.10 105.19 113.12 2jr5 n GLY 61 Ca -0.03 -0.31 -0.21 0.00 0.00 0.00 0.00 46.02 45.47 2jr5 n GLY 61 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2jr5 s HIS 62 N -0.88 -0.01 0.00 1.61 3.76 0.20 -4.96 115.29 115.00 2jr5 s HIS 62 Ca 0.00 -0.92 0.00 0.00 -0.15 0.00 0.00 55.06 53.99 2jr5 s HIS 62 Cb 0.00 -0.59 0.00 0.00 1.11 0.00 0.00 32.58 33.10 2jr5 s HIS 62 CO 0.00 -0.91 0.00 0.41 -0.85 0.00 0.00 174.74 173.39 2jr5 n GLY 63 N 4.47 0.50 2.27 -2.22 0.00 -1.26 -3.58 105.19 105.36 2jr5 n GLY 63 Ca 0.08 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.98 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 0.00 -0.86 -1.57 1.61 1.74 -1.26 -5.02 116.66 111.30 2jr5 n ARG 64 Ca 0.00 0.71 -0.30 0.00 -0.77 0.00 0.00 57.85 57.49 2jr5 n ARG 64 Cb 0.00 -4.77 0.08 0.00 -1.02 0.00 0.00 32.46 26.75 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 -0.98 -0.03 -4.96 0.00 4.39 -2.04 -3.42 114.58 107.54 2jr5 h GLU 66 Ca -0.46 0.00 -0.67 0.00 0.34 0.00 0.00 59.36 58.57 2jr5 h GLU 66 Cb 1.25 0.01 -0.33 0.00 -0.10 0.00 0.00 28.75 29.58 2jr5 h GLU 66 CO 0.59 -0.02 -0.79 1.21 -1.16 0.00 0.00 179.01 178.84 2jr5 s ASN 67 N -5.17 3.94 0.42 1.42 3.84 -1.26 -4.97 114.94 113.15 2jr5 s ASN 67 Ca -0.13 -0.82 0.23 0.00 0.21 0.00 0.00 52.86 52.35 2jr5 s ASN 67 Cb 0.07 -1.60 0.61 0.00 -0.55 0.00 0.00 41.25 39.79 2jr5 s ASN 67 CO 0.66 -0.08 1.70 -0.07 -2.79 0.00 0.00 177.10 176.52 2jr5 h LEU 68 N 7.97 0.00 -0.62 3.21 3.38 -1.98 -2.59 115.31 124.67 2jr5 h LEU 68 Ca -0.36 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.58 2jr5 h LEU 68 Cb 1.12 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.84 2jr5 h LEU 68 CO 0.58 0.20 0.27 1.23 0.09 0.00 0.00 178.44 180.81 2jr5 h GLY 69 N 2.96 0.98 1.50 0.83 0.00 -1.99 0.15 103.07 107.51 2jr5 h GLY 69 Ca -0.00 -0.51 -0.12 0.00 0.00 0.00 0.00 47.33 46.70 2jr5 h GLY 69 CO 0.03 0.48 -0.35 1.41 0.00 0.00 0.00 176.54 178.11 2jr5 h LEU 70 N 0.86 0.58 -1.46 3.11 3.38 -1.93 -2.87 115.31 116.99 2jr5 h LEU 70 Ca 0.21 -0.24 -0.06 0.00 0.09 0.00 0.00 57.88 57.88 2jr5 h LEU 70 Cb 0.16 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 40.74 2jr5 h LEU 70 CO -0.02 0.89 -0.27 0.00 0.09 0.00 0.00 178.44 179.12 2jr5 h ALA 71 N 1.15 1.52 0.00 1.53 0.00 -1.01 -1.09 119.26 121.35 2jr5 h ALA 71 Ca 0.05 -0.25 -0.05 0.00 0.00 0.00 0.00 54.91 54.66 2jr5 h ALA 71 Cb 0.83 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.57 2jr5 h ALA 71 CO 0.07 0.34 -0.24 0.00 0.00 0.00 0.00 179.25 179.42 2jr5 h ALA 72 N 1.73 1.56 -0.12 0.00 0.00 -0.48 0.23 119.26 122.17 2jr5 h ALA 72 Ca -0.00 -0.22 -0.19 0.00 0.00 0.00 0.00 54.91 54.50 2jr5 h ALA 72 Cb 0.49 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.24 2jr5 h ALA 72 CO 0.04 0.30 -0.71 0.52 0.00 0.00 0.00 179.25 179.40 2jr5 h MET 73 N 0.00 0.54 -0.35 0.00 2.07 -1.19 -2.61 114.93 113.38 2jr5 h MET 73 Ca -0.00 -0.42 -0.11 0.00 -2.07 0.00 0.00 59.70 57.10 2jr5 h MET 73 Cb 0.44 0.08 -0.01 0.00 -1.87 0.00 0.00 31.60 30.24 2jr5 h MET 73 CO 0.03 1.04 -0.22 0.28 1.07 0.00 0.00 176.91 179.11 2jr5 h VAL 74 N 0.38 1.27 -1.00 -2.22 2.07 -0.89 -2.14 116.25 113.71 2jr5 h VAL 74 Ca -0.03 -1.31 0.12 0.00 0.82 0.00 0.00 66.70 66.30 2jr5 h VAL 74 Cb 1.29 1.24 -0.08 0.00 -1.52 0.00 0.00 31.29 32.22 2jr5 h VAL 74 CO 0.13 0.43 0.63 -0.78 0.02 0.00 0.00 177.57 178.00 2jr5 h ASP 75 N 0.61 0.93 -0.13 0.57 3.58 -0.42 0.16 116.42 121.72 2jr5 h ASP 75 Ca 0.09 0.04 -0.14 0.00 0.42 0.00 0.00 57.03 57.44 2jr5 h ASP 75 Cb 0.70 -0.14 -0.01 0.00 1.72 0.00 0.00 39.33 41.60 2jr5 h ASP 75 CO 0.05 0.50 -0.39 0.11 -2.88 0.00 0.00 179.24 176.64 2jr5 h LYS 76 N 1.00 0.66 -0.20 0.28 1.57 -1.07 0.81 116.57 119.61 2jr5 h LYS 76 Ca 0.49 -0.33 0.01 0.00 -1.87 0.00 0.00 60.65 58.95 2jr5 h LYS 76 Cb 0.47 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.77 2jr5 h LYS 76 CO -0.26 0.93 0.11 0.82 -0.57 0.00 0.00 179.45 180.49 2jr5 h ILE 77 N 0.54 1.01 -0.44 1.86 1.08 -0.52 -1.36 117.51 119.69 2jr5 h ILE 77 Ca 0.05 -0.08 -0.05 0.00 -0.39 0.00 0.00 64.86 64.39 2jr5 h ILE 77 Cb 0.91 0.76 -0.02 0.00 -3.07 0.00 0.00 36.82 35.40 2jr5 h ILE 77 CO 0.08 0.04 0.05 0.58 -0.69 0.00 0.00 178.15 178.21 2jr5 h VAL 78 N 0.23 1.21 -0.58 1.67 2.07 -0.53 -1.69 116.25 118.63 2jr5 h VAL 78 Ca 0.08 -0.82 -0.03 0.00 0.82 0.00 0.00 66.70 66.74 2jr5 h VAL 78 Cb 0.00 0.83 -0.03 0.00 -1.52 0.00 0.00 31.29 30.58 2jr5 h VAL 78 CO -0.04 0.29 0.23 0.00 0.02 0.00 0.00 177.57 178.07 2jr5 h ALA 79 N 1.41 0.76 -0.44 1.67 0.00 -0.42 0.66 119.26 122.89 2jr5 h ALA 79 Ca 0.14 -0.16 -0.07 0.00 0.00 0.00 0.00 54.91 54.82 2jr5 h ALA 79 Cb 0.33 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 2jr5 h ALA 79 CO 0.01 0.37 0.01 1.25 0.00 0.00 0.00 179.25 180.88 2jr5 h HIS 80 N 0.80 0.84 -0.40 0.00 6.17 -0.96 -2.79 115.15 118.81 2jr5 h HIS 80 Ca 0.19 -0.14 -0.08 0.00 0.71 0.00 0.00 60.37 61.05 2jr5 h HIS 80 Cb 0.20 -0.22 -0.02 0.00 2.52 0.00 0.00 27.41 29.89 2jr5 h HIS 80 CO 0.01 0.82 -0.09 -0.97 0.71 0.00 0.00 177.93 178.41 2jr5 h ASN 81 N 0.62 0.68 -0.80 3.26 -1.24 -1.02 -2.98 115.58 114.09 2jr5 h ASN 81 Ca 0.13 -0.19 0.13 0.00 0.71 0.00 0.00 56.30 57.08 2jr5 h ASN 81 Cb 0.48 -0.18 -0.06 0.00 0.73 0.00 0.00 38.32 39.29 2jr5 h ASN 81 CO 0.02 0.81 0.52 0.25 -1.29 0.00 0.00 177.43 177.74 2jr5 h LEU 82 N 0.64 0.53 -0.05 0.34 6.46 0.61 -1.39 115.31 122.45 2jr5 h LEU 82 Ca 0.11 0.03 -0.00 0.00 -0.12 0.00 0.00 57.88 57.90 2jr5 h LEU 82 Cb 0.53 -0.08 -0.00 0.00 -0.73 0.00 0.00 40.66 40.38 2jr5 h LEU 82 CO 0.03 0.29 0.02 0.28 -0.62 0.00 0.00 178.44 178.43 2jr5 h SER 83 N 0.57 0.08 0.86 1.25 0.02 -1.46 0.43 113.55 115.29 2jr5 h SER 83 Ca 0.39 -0.21 -0.03 0.00 -0.84 0.00 0.00 61.79 61.10 2jr5 h SER 83 Cb 0.70 -0.02 -0.00 0.00 0.14 0.00 0.00 62.40 63.22 2jr5 h SER 83 CO -0.15 0.27 -0.14 0.07 -1.14 0.00 0.00 176.83 175.74 2jr5 h LYS 84 N -0.11 0.00 0.20 3.45 2.10 -1.46 -0.43 116.57 120.32 2jr5 h LYS 84 Ca 0.02 0.00 -0.27 0.00 -2.00 0.00 0.00 60.65 58.40 2jr5 h LYS 84 Cb 0.22 0.00 0.03 0.00 -0.90 0.00 0.00 32.23 31.58 2jr5 h LYS 84 CO -0.00 0.14 -1.17 0.28 -2.00 0.00 0.00 179.45 176.70 2jr5 h VAL 85 N 0.00 1.39 0.00 0.07 2.07 -0.95 -3.27 116.25 115.56 2jr5 h VAL 85 Ca -0.00 -2.62 -0.03 0.00 0.82 0.00 0.00 66.70 64.87 2jr5 h VAL 85 Cb 0.60 3.12 -0.00 0.00 -1.52 0.00 0.00 31.29 33.49 2jr5 h VAL 85 CO 0.02 0.77 -0.13 0.08 0.02 0.00 0.00 177.57 178.33 2jr5 h ARG 86 N -0.10 0.00 -0.25 1.57 0.11 0.15 -1.61 114.38 114.25 2jr5 h ARG 86 Ca -0.20 0.00 -0.06 0.00 0.10 0.00 0.00 59.98 59.82 2jr5 h ARG 86 Cb 1.92 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 32.99 2jr5 h ARG 86 CO 0.22 0.13 -0.09 1.25 0.10 0.00 0.00 179.97 181.57 2jr5 h LEU 87 N 0.00 0.39-10.11 0.08 6.46 -1.18 -3.40 115.31 107.55 2jr5 h LEU 87 Ca -0.00 -0.09 -0.48 0.00 -0.12 0.00 0.00 57.88 57.20 2jr5 h LEU 87 Cb 0.82 -0.10 0.04 0.00 -0.73 0.00 0.00 40.66 40.68 2jr5 h LEU 87 CO 0.02 0.52 0.38 -1.61 -0.62 0.00 0.00 178.44 177.13 2jr5 s GLU 88 N -4.79 3.68 -0.05 1.25 0.41 -0.60 -4.95 118.70 113.64 2jr5 s GLU 88 Ca -0.07 1.31 0.15 0.00 -0.41 0.00 0.00 54.97 55.95 2jr5 s GLU 88 Cb 0.15 -2.08 0.52 0.00 -1.78 0.00 0.00 34.13 30.94 2jr5 s GLU 88 CO 0.76 -0.53 1.41 0.72 -0.49 0.00 0.00 175.26 177.13 2jr5 n HIS 89 N -1.26 0.98 -2.53 1.61 8.25 -1.26 -4.75 115.22 116.25 2jr5 n HIS 89 Ca 0.09 -0.42 -0.43 0.00 -0.26 0.00 0.00 57.72 56.70 2jr5 n HIS 89 Cb 0.53 -0.12 -0.02 0.00 1.12 0.00 0.00 29.99 31.49 2jr5 n HIS 89 CO 0.00 0.00 0.00 -1.01 0.64 0.00 0.00 176.34 175.97 2jr5 s HIS 90 N -1.58 2.80 0.00 4.41 3.76 -1.26 -4.76 115.29 118.66 2jr5 s HIS 90 Ca 0.38 0.85 0.00 0.00 -0.15 0.00 0.00 55.06 56.14 2jr5 s HIS 90 Cb 0.23 -4.15 0.00 0.00 1.11 0.00 0.00 32.58 29.77 2jr5 s HIS 90 CO 0.21 -1.35 0.00 0.72 -0.85 0.00 0.00 174.74 173.47 2jr5 n HIS 91 N 7.74 -0.61 -4.46 1.40 8.25 -1.26 -4.92 115.22 121.36 2jr5 n HIS 91 Ca 0.13 0.00 -0.25 0.00 -0.26 0.00 0.00 57.72 57.34 2jr5 n HIS 91 Cb 0.48 0.08 -0.10 0.00 1.12 0.00 0.00 29.99 31.57 2jr5 n HIS 91 CO 0.00 0.00 0.00 -1.01 0.64 0.00 0.00 176.34 175.97 2jr5 s HIS 92 N 0.00 2.43 0.17 4.41 0.09 -1.26 -5.06 115.29 116.06 2jr5 s HIS 92 Ca 0.00 -0.42 -0.30 0.00 -0.00 0.00 0.00 55.06 54.34 2jr5 s HIS 92 Cb 0.00 -1.29 -0.07 0.00 -0.00 0.00 0.00 32.58 31.22 2jr5 s HIS 92 CO 0.00 0.60 1.07 -3.38 -0.00 0.00 0.00 174.74 173.03 2jr5 s HIS 93 N -2.54 3.64 -0.30 1.40 -3.43 -1.26 -4.86 115.29 107.95 2jr5 s HIS 93 Ca 0.32 1.64 0.02 0.00 -0.80 0.00 0.00 55.06 56.25 2jr5 s HIS 93 Cb -0.01 -3.23 0.02 0.00 -1.43 0.00 0.00 32.58 27.93 2jr5 s HIS 93 CO 0.17 -0.44 0.57 1.58 -2.00 0.00 0.00 174.74 174.62