#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 2.06 0.02 2.03 2.02 -1.26 -5.08 117.35 117.14 2jr5 s TYR 2 Ca 0.00 -0.39 0.00 0.00 -0.37 0.00 0.00 57.07 56.31 2jr5 s TYR 2 Cb 0.00 -1.21 -0.00 0.00 -0.40 0.00 0.00 41.96 40.35 2jr5 s TYR 2 CO 0.00 0.13 0.02 0.25 -1.57 0.00 0.00 175.55 174.38 2jr5 n THR 3 N 1.68 0.00 -0.14 -0.71 -2.24 -1.26 -5.03 114.28 106.59 2jr5 n THR 3 Ca -0.17 -0.17 -0.08 0.00 -2.27 0.00 0.00 64.05 61.36 2jr5 n THR 3 Cb 0.53 0.08 0.00 0.00 -2.10 0.00 0.00 70.33 68.84 2jr5 n THR 3 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2jr5 h ALA 4 N 1.07 0.54 -0.38 6.98 0.00 -2.00 -1.64 119.26 123.82 2jr5 h ALA 4 Ca -0.02 -0.05 -0.10 0.00 0.00 0.00 0.00 54.91 54.74 2jr5 h ALA 4 Cb 0.08 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 2jr5 h ALA 4 CO 0.03 0.02 -0.17 1.49 0.00 0.00 0.00 179.25 180.62 2jr5 h GLU 5 N 0.56 0.71 -0.85 0.00 4.81 -2.01 -2.09 114.58 115.72 2jr5 h GLU 5 Ca 0.15 -0.25 0.02 0.00 -0.13 0.00 0.00 59.36 59.15 2jr5 h GLU 5 Cb -0.02 -0.05 -0.05 0.00 0.63 0.00 0.00 28.75 29.27 2jr5 h GLU 5 CO -0.03 0.84 0.56 1.96 -0.73 0.00 0.00 179.01 181.61 2jr5 h GLN 6 N 0.64 1.06 -0.86 1.92 1.08 -1.86 -1.81 115.11 115.28 2jr5 h GLN 6 Ca 0.10 -0.06 0.06 0.00 -1.45 0.00 0.00 58.65 57.30 2jr5 h GLN 6 Cb 0.64 -0.24 -0.06 0.00 -0.05 0.00 0.00 27.48 27.77 2jr5 h GLN 6 CO 0.04 0.70 0.56 0.87 -0.95 0.00 0.00 178.83 180.06 2jr5 h LYS 7 N 1.09 0.94 -0.42 1.46 1.57 -0.59 0.18 116.57 120.80 2jr5 h LYS 7 Ca 0.33 -0.06 -0.08 0.00 -1.87 0.00 0.00 60.65 58.97 2jr5 h LYS 7 Cb -0.03 -0.21 -0.01 0.00 0.08 0.00 0.00 32.23 32.05 2jr5 h LYS 7 CO -0.09 0.62 -0.04 0.00 -0.57 0.00 0.00 179.45 179.38 2jr5 h ALA 8 N 1.53 0.57 -0.49 3.86 0.00 -1.23 -0.59 119.26 122.91 2jr5 h ALA 8 Ca 0.37 -0.29 -0.06 0.00 0.00 0.00 0.00 54.91 54.93 2jr5 h ALA 8 Cb 0.21 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 2jr5 h ALA 8 CO -0.14 0.40 0.05 0.00 0.00 0.00 0.00 179.25 179.56 2jr5 h ARG 9 N 0.60 0.78 -0.49 0.00 3.08 -0.83 -1.51 114.38 116.02 2jr5 h ARG 9 Ca 0.11 -0.19 -0.05 0.00 0.07 0.00 0.00 59.98 59.93 2jr5 h ARG 9 Cb 0.54 -0.10 -0.02 0.00 0.08 0.00 0.00 29.97 30.47 2jr5 h ARG 9 CO 0.03 0.76 0.13 0.82 -1.07 0.00 0.00 179.97 180.63 2jr5 h ILE 10 N 0.74 1.24 -0.52 2.04 2.04 -0.43 -2.52 117.51 120.10 2jr5 h ILE 10 Ca 0.15 -0.82 0.00 0.00 1.00 0.00 0.00 64.86 65.19 2jr5 h ILE 10 Cb 0.38 0.84 -0.03 0.00 -0.74 0.00 0.00 36.82 37.27 2jr5 h ILE 10 CO 0.01 0.30 0.33 0.50 0.00 0.00 0.00 178.15 179.28 2jr5 h LYS 11 N 0.66 0.69 0.00 2.37 3.64 -0.62 -0.07 116.57 123.24 2jr5 h LYS 11 Ca 0.15 -0.05 -0.02 0.00 -1.27 0.00 0.00 60.65 59.47 2jr5 h LYS 11 Cb 0.32 -0.15 -0.00 0.00 -0.41 0.00 0.00 32.23 31.98 2jr5 h LYS 11 CO 0.00 0.47 -0.09 -1.49 -2.27 0.00 0.00 179.45 176.07 2jr5 h TRP 12 N 0.71 0.00 -0.37 1.91 4.06 -0.87 -2.07 115.95 119.33 2jr5 h TRP 12 Ca 0.19 0.00 0.00 0.00 2.06 0.00 0.00 58.89 61.14 2jr5 h TRP 12 Cb -0.06 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.10 2jr5 h TRP 12 CO 0.00 0.09 0.00 0.00 -3.56 0.00 0.00 178.44 174.97 2jr5 n ALA 13 N -2.25 2.62 0.23 1.49 0.00 -0.04 -3.90 120.51 118.65 2jr5 n ALA 13 Ca -0.02 -0.75 0.09 0.00 0.00 0.00 0.00 53.44 52.76 2jr5 n ALA 13 Cb 0.22 -0.99 0.54 0.00 0.00 0.00 0.00 19.45 19.21 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 -3.73 -2.20 -1.73 0.00 3.00 -1.25 -4.89 116.66 105.85 2jr5 n ARG 15 Ca -0.01 1.89 -0.42 0.00 -0.00 0.00 0.00 57.85 59.30 2jr5 n ARG 15 Cb 0.34 -2.41 -0.02 0.00 0.00 0.00 0.00 32.46 30.37 2jr5 n ARG 15 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.63 180.52 2jr5 n ARG 16 N 0.78 2.74 0.00 -0.14 0.00 -1.26 -4.39 116.66 114.39 2jr5 n ARG 16 Ca -0.04 0.98 0.00 0.00 -0.00 0.00 0.00 57.85 58.79 2jr5 n ARG 16 Cb 0.06 -2.79 0.00 0.00 -0.00 0.00 0.00 32.46 29.72 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 2.99 0.89 3.38 2.89 0.00 -1.26 -5.13 105.19 108.94 2jr5 n GLY 17 Ca 0.12 -0.05 -0.13 0.00 0.00 0.00 0.00 46.02 45.96 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 0.55 0.31 1.61 0.23 -1.26 -5.05 119.30 115.70 2jr5 s MET 18 Ca 0.00 0.71 0.18 0.00 -1.03 0.00 0.00 55.69 55.55 2jr5 s MET 18 Cb 0.00 0.24 0.14 0.00 -1.53 0.00 0.00 34.83 33.68 2jr5 s MET 18 CO 0.00 -0.08 1.42 -0.07 -2.03 0.00 0.00 175.02 174.26 2jr5 h LEU 19 N 5.63 0.00 -2.61 0.18 3.38 -2.00 -3.28 115.31 116.62 2jr5 h LEU 19 Ca -0.29 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.68 2jr5 h LEU 19 Cb 1.18 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.93 2jr5 h LEU 19 CO 0.21 0.30 -0.01 -0.33 0.09 0.00 0.00 178.44 178.70 2jr5 h GLU 20 N 0.00 0.00 0.23 1.13 4.39 -1.98 -1.87 114.58 116.48 2jr5 h GLU 20 Ca -0.02 0.00 -0.33 0.00 0.34 0.00 0.00 59.36 59.35 2jr5 h GLU 20 Cb 1.24 0.00 0.03 0.00 -0.10 0.00 0.00 28.75 29.92 2jr5 h GLU 20 CO 0.04 0.01 -1.53 -0.07 -1.16 0.00 0.00 179.01 176.29 2jr5 h LEU 21 N 0.00 0.76 -0.70 1.33 3.38 -1.97 -3.30 115.31 114.82 2jr5 h LEU 21 Ca -0.00 -0.93 -0.02 0.00 0.09 0.00 0.00 57.88 57.03 2jr5 h LEU 21 Cb 0.11 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.58 2jr5 h LEU 21 CO 0.00 1.72 0.37 -0.78 0.09 0.00 0.00 178.44 179.85 2jr5 h ASP 22 N 0.10 0.88 0.67 -0.43 3.58 -1.53 -1.85 116.42 117.84 2jr5 h ASP 22 Ca -0.28 -0.10 0.00 0.00 0.42 0.00 0.00 57.03 57.07 2jr5 h ASP 22 Cb 2.12 -0.22 0.00 0.00 1.72 0.00 0.00 39.33 42.95 2jr5 h ASP 22 CO 0.24 0.73 0.00 1.33 -2.88 0.00 0.00 179.24 178.66 2jr5 n VAL 23 N -4.49 0.76 0.34 2.25 0.24 -0.95 -1.70 118.33 114.79 2jr5 n VAL 23 Ca 0.06 0.18 0.07 0.00 -2.04 0.00 0.00 64.34 62.60 2jr5 n VAL 23 Cb 0.10 -0.90 -0.10 0.00 -1.47 0.00 0.00 33.84 31.46 2jr5 n VAL 23 CO 0.00 0.00 0.00 1.33 -2.14 0.00 0.00 176.83 176.02 2jr5 n VAL 24 N -1.62 0.00 -0.09 3.34 0.24 -0.95 -4.50 118.33 114.75 2jr5 n VAL 24 Ca 0.04 -0.25 -0.12 0.00 -2.04 0.00 0.00 64.34 61.98 2jr5 n VAL 24 Cb 0.22 0.59 -0.04 0.00 -1.47 0.00 0.00 33.84 33.13 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 -1.67 1.47 0.17 1.34 5.41 -0.74 -4.05 119.36 121.29 2jr5 n ILE 25 Ca 0.00 0.09 -0.14 0.00 1.00 0.00 0.00 62.75 63.69 2jr5 n ILE 25 Cb 0.31 -2.27 -0.08 0.00 -0.71 0.00 0.00 39.64 36.89 2jr5 n ILE 25 CO 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 176.55 176.52 2jr5 h MET 26 N -1.00 -0.37 -0.16 0.38 4.05 -1.59 -0.29 114.93 115.95 2jr5 h MET 26 Ca -0.14 0.03 0.04 0.00 -0.28 0.00 0.00 59.70 59.35 2jr5 h MET 26 Cb 0.91 0.08 -0.01 0.00 -0.80 0.00 0.00 31.60 31.79 2jr5 h MET 26 CO -0.08 -0.19 0.12 -1.35 0.23 0.00 0.00 176.91 175.63 2jr5 h PRO 27 N -0.46 0.04 -0.20 0.39 0.11 -1.79 -1.68 132.00 128.40 2jr5 h PRO 27 Ca -0.04 -0.00 -0.07 0.00 0.11 0.00 0.00 66.00 66.00 2jr5 h PRO 27 Cb 0.35 -0.01 -0.00 0.00 0.11 0.00 0.00 31.00 31.45 2jr5 h PRO 27 CO 0.06 0.02 -0.15 0.35 -0.21 0.00 0.00 178.00 178.07 2jr5 h PHE 28 N 0.04 0.54 -0.93 0.65 3.57 -1.56 -3.00 116.94 116.24 2jr5 h PHE 28 Ca 0.08 -0.15 -0.00 0.00 3.53 0.00 0.00 57.97 61.42 2jr5 h PHE 28 Cb 0.26 -0.12 -0.04 0.00 2.79 0.00 0.00 35.95 38.83 2jr5 h PHE 28 CO -0.00 0.79 0.56 0.35 -2.23 0.00 0.00 178.31 177.78 2jr5 h PHE 29 N 0.14 1.22 -0.91 0.41 3.57 -0.22 0.28 116.94 121.44 2jr5 h PHE 29 Ca 0.04 -0.00 0.06 0.00 3.53 0.00 0.00 57.97 61.60 2jr5 h PHE 29 Cb 0.68 -0.40 -0.06 0.00 2.79 0.00 0.00 35.95 38.95 2jr5 h PHE 29 CO 0.07 0.81 0.57 0.93 -2.23 0.00 0.00 178.31 178.46 2jr5 h GLU 30 N 1.28 1.02 0.06 1.11 4.39 -1.28 0.95 114.58 122.11 2jr5 h GLU 30 Ca 0.33 -0.06 -0.15 0.00 0.34 0.00 0.00 59.36 59.82 2jr5 h GLU 30 Cb -0.06 -0.23 -0.00 0.00 -0.10 0.00 0.00 28.75 28.36 2jr5 h GLU 30 CO -0.06 0.67 -0.77 0.93 -1.16 0.00 0.00 179.01 178.62 2jr5 h GLU 31 N 1.05 0.13 0.00 2.33 4.39 -1.29 -3.38 114.58 117.81 2jr5 h GLU 31 Ca 0.39 -0.23 0.00 0.00 0.34 0.00 0.00 59.36 59.87 2jr5 h GLU 31 Cb 0.16 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 28.89 2jr5 h GLU 31 CO -0.17 1.11 -0.11 0.00 -1.16 0.00 0.00 179.01 178.67 2jr5 h PHE 33 N 0.00 0.93 0.00 0.00 3.57 -0.99 0.41 116.94 120.86 2jr5 h PHE 33 Ca 0.00 0.03 -0.04 0.00 3.53 0.00 0.00 57.97 61.50 2jr5 h PHE 33 Cb 0.87 -0.27 -0.01 0.00 2.79 0.00 0.00 35.95 39.33 2jr5 h PHE 33 CO 0.00 0.08 -0.17 0.22 -2.23 0.00 0.00 178.31 176.21 2jr5 h ASP 34 N 0.56 0.00 0.00 0.41 3.58 -1.83 -3.11 116.42 116.02 2jr5 h ASP 34 Ca 0.63 0.00 -0.13 0.00 0.42 0.00 0.00 57.03 57.94 2jr5 h ASP 34 Cb 1.26 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 42.28 2jr5 h ASP 34 CO -0.42 0.17 -2.05 -1.20 -2.88 0.00 0.00 179.24 172.86 2jr5 n SER 35 N -3.42 0.43 -4.74 2.28 7.64 0.11 -4.96 113.62 110.95 2jr5 n SER 35 Ca -0.00 0.00 -0.41 0.00 1.01 0.00 0.00 58.87 59.47 2jr5 n SER 35 Cb 0.36 1.54 -0.03 0.00 -1.01 0.00 0.00 64.21 65.07 2jr5 n SER 35 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 2jr5 s LEU 36 N -4.77 4.46 0.61 -3.43 1.43 0.73 -5.03 118.68 112.68 2jr5 s LEU 36 Ca -0.08 2.29 -0.08 0.00 -1.03 0.00 0.00 54.13 55.24 2jr5 s LEU 36 Cb 0.10 -3.61 0.00 0.00 0.03 0.00 0.00 46.19 42.71 2jr5 s LEU 36 CO 0.80 -0.37 0.95 0.42 0.23 0.00 0.00 176.35 178.38 2jr5 s THR 37 N -0.28 3.80 0.27 5.49 -4.23 -1.26 -4.87 115.64 114.56 2jr5 s THR 37 Ca 0.52 0.20 -0.02 0.00 -1.18 0.00 0.00 61.69 61.21 2jr5 s THR 37 Cb -0.34 -3.52 0.27 0.00 1.34 0.00 0.00 72.50 70.25 2jr5 s THR 37 CO 0.39 -0.59 1.87 -0.33 -0.54 0.00 0.00 174.62 175.42 2jr5 h GLU 38 N -0.27 1.10 0.09 3.99 4.39 -1.97 0.15 114.58 122.05 2jr5 h GLU 38 Ca -0.45 -0.07 0.01 0.00 0.34 0.00 0.00 59.36 59.19 2jr5 h GLU 38 Cb 1.25 -0.25 -0.01 0.00 -0.10 0.00 0.00 28.75 29.64 2jr5 h GLU 38 CO 0.62 0.72 -0.11 0.77 -1.16 0.00 0.00 179.01 179.85 2jr5 h SER 39 N 1.13 -0.31 -0.17 1.42 0.02 -1.99 0.13 113.55 113.78 2jr5 h SER 39 Ca 0.45 0.03 -0.00 0.00 -0.84 0.00 0.00 61.79 61.43 2jr5 h SER 39 Cb 0.25 0.11 -0.01 0.00 0.14 0.00 0.00 62.40 62.89 2jr5 h SER 39 CO -0.20 -0.17 0.09 -0.33 -1.14 0.00 0.00 176.83 175.08 2jr5 h GLU 40 N -0.24 0.24 -0.49 3.45 5.08 -1.82 -2.44 114.58 118.37 2jr5 h GLU 40 Ca 0.01 -0.03 -0.01 0.00 -1.00 0.00 0.00 59.36 58.33 2jr5 h GLU 40 Cb 0.24 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.43 2jr5 h GLU 40 CO -0.05 0.26 0.26 1.96 -1.00 0.00 0.00 179.01 180.44 2jr5 h GLN 41 N 0.16 0.66 -0.02 2.33 4.20 -0.51 0.12 115.11 122.06 2jr5 h GLN 41 Ca 0.06 -0.06 -0.09 0.00 0.06 0.00 0.00 58.65 58.61 2jr5 h GLN 41 Cb 0.09 -0.14 0.01 0.00 0.30 0.00 0.00 27.48 27.74 2jr5 h GLN 41 CO -0.01 0.49 -0.35 0.22 -0.67 0.00 0.00 178.83 178.51 2jr5 h ASP 42 N 0.67 0.34 0.15 1.46 3.58 -0.62 -2.79 116.42 119.21 2jr5 h ASP 42 Ca 0.17 -0.74 -0.12 0.00 0.42 0.00 0.00 57.03 56.77 2jr5 h ASP 42 Cb 0.03 -0.10 -0.01 0.00 1.72 0.00 0.00 39.33 40.96 2jr5 h ASP 42 CO -0.03 1.03 -0.42 -0.78 -2.88 0.00 0.00 179.24 176.16 2jr5 h ASP 43 N -0.32 0.37 0.02 2.28 3.58 -1.19 0.03 116.42 121.19 2jr5 h ASP 43 Ca -0.04 -0.16 -0.00 0.00 0.42 0.00 0.00 57.03 57.25 2jr5 h ASP 43 Cb 1.07 -0.10 0.00 0.00 1.72 0.00 0.00 39.33 42.02 2jr5 h ASP 43 CO 0.07 0.75 -0.01 0.15 -2.88 0.00 0.00 179.24 177.32 2jr5 h PHE 44 N 0.29 -0.03 -0.32 0.28 3.57 -0.82 -1.66 116.94 118.24 2jr5 h PHE 44 Ca 0.02 -0.00 -0.16 0.00 3.53 0.00 0.00 57.97 61.37 2jr5 h PHE 44 Cb 0.86 0.01 -0.01 0.00 2.79 0.00 0.00 35.95 39.61 2jr5 h PHE 44 CO 0.02 0.06 -0.42 0.28 -2.23 0.00 0.00 178.31 176.02 2jr5 h VAL 45 N -0.11 1.28 -0.32 1.41 2.07 -1.33 -2.87 116.25 116.39 2jr5 h VAL 45 Ca -0.00 -1.60 0.04 0.00 0.82 0.00 0.00 66.70 65.95 2jr5 h VAL 45 Cb 0.10 1.48 -0.02 0.00 -1.52 0.00 0.00 31.29 31.34 2jr5 h VAL 45 CO 0.01 0.52 0.21 0.00 0.02 0.00 0.00 177.57 178.33 2jr5 h ALA 46 N 0.86 1.96 -0.67 1.67 0.00 -0.88 -2.01 119.26 120.19 2jr5 h ALA 46 Ca 0.05 -0.01 -0.08 0.00 0.00 0.00 0.00 54.91 54.87 2jr5 h ALA 46 Cb 0.99 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.69 2jr5 h ALA 46 CO 0.10 -0.01 0.12 1.25 0.00 0.00 0.00 179.25 180.71 2jr5 h LEU 47 N 0.27 1.05 -1.29 0.00 5.85 -1.06 -3.03 115.31 117.09 2jr5 h LEU 47 Ca 0.13 -0.24 0.00 0.00 0.84 0.00 0.00 57.88 58.61 2jr5 h LEU 47 Cb 0.20 -0.28 0.00 0.00 0.37 0.00 0.00 40.66 40.95 2jr5 h LEU 47 CO -0.03 1.03 0.00 -0.07 -0.34 0.00 0.00 178.44 179.03 2jr5 h LEU 48 N 1.03 0.00 -0.47 2.25 3.38 -1.38 -3.09 115.31 117.04 2jr5 h LEU 48 Ca 0.21 0.00 -0.13 0.00 0.09 0.00 0.00 57.88 58.05 2jr5 h LEU 48 Cb 0.42 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.16 2jr5 h LEU 48 CO 0.01 0.00 -0.22 -0.33 0.09 0.00 0.00 178.44 177.99 2jr5 h GLU 49 N 0.00 0.97 -4.55 1.13 5.08 -1.55 -3.41 114.58 112.25 2jr5 h GLU 49 Ca 0.00 -0.42 -0.62 0.00 -1.00 0.00 0.00 59.36 57.32 2jr5 h GLU 49 Cb 0.42 -0.03 -0.37 0.00 0.50 0.00 0.00 28.75 29.26 2jr5 h GLU 49 CO 0.00 1.09 -0.80 -1.12 -1.00 0.00 0.00 179.01 177.18 2jr5 s SER 50 N -6.69 3.57 0.56 1.42 0.01 -1.17 -5.09 113.70 106.31 2jr5 s SER 50 Ca -0.11 -0.99 0.00 0.00 1.31 0.00 0.00 55.95 56.16 2jr5 s SER 50 Cb 0.12 -1.24 0.00 0.00 0.21 0.00 0.00 66.02 65.10 2jr5 s SER 50 CO 0.87 -0.17 0.00 -0.67 0.41 0.00 0.00 173.24 173.68 2jr5 n ASP 51 N 4.66 -1.73 -2.73 2.44 2.03 -1.26 -4.72 116.55 115.24 2jr5 n ASP 51 Ca -0.14 0.00 -0.08 0.00 0.52 0.00 0.00 54.79 55.09 2jr5 n ASP 51 Cb 0.46 0.00 0.09 0.00 -0.72 0.00 0.00 41.12 40.95 2jr5 n ASP 51 CO 0.00 0.00 0.00 -0.90 -1.92 0.00 0.00 177.20 174.38 2jr5 n ASP 52 N -3.44 -1.30 -0.03 1.67 5.75 -1.26 -4.64 116.55 113.29 2jr5 n ASP 52 Ca 0.00 -2.78 -0.14 0.00 -0.01 0.00 0.00 54.79 51.85 2jr5 n ASP 52 Cb 0.00 0.86 -0.11 0.00 -1.03 0.00 0.00 41.12 40.84 2jr5 n ASP 52 CO 0.00 0.00 0.00 -0.65 -0.11 0.00 0.00 177.20 176.44 2jr5 h PRO 53 N 2.42 0.10 -0.26 0.11 0.11 -1.94 0.13 132.00 132.67 2jr5 h PRO 53 Ca -0.19 -0.10 -0.09 0.00 0.11 0.00 0.00 66.00 65.74 2jr5 h PRO 53 Cb 1.22 0.02 -0.01 0.00 0.11 0.00 0.00 31.00 32.34 2jr5 h PRO 53 CO 0.09 0.82 -0.20 -0.44 -0.21 0.00 0.00 178.00 178.06 2jr5 h ASP 54 N -0.59 0.47 0.08 -2.05 5.19 -1.96 -1.41 116.42 116.15 2jr5 h ASP 54 Ca -0.01 -0.14 -0.00 0.00 -0.62 0.00 0.00 57.03 56.25 2jr5 h ASP 54 Cb 0.86 -0.13 0.00 0.00 0.18 0.00 0.00 39.33 40.25 2jr5 h ASP 54 CO 0.03 0.69 -0.04 0.25 -3.12 0.00 0.00 179.24 177.04 2jr5 h LEU 55 N 0.43 -0.09 -1.10 1.55 6.46 -1.93 -2.99 115.31 117.65 2jr5 h LEU 55 Ca 0.07 -0.47 0.08 0.00 -0.12 0.00 0.00 57.88 57.44 2jr5 h LEU 55 Cb 0.60 0.02 -0.07 0.00 -0.73 0.00 0.00 40.66 40.49 2jr5 h LEU 55 CO 0.04 0.46 0.61 0.15 -0.62 0.00 0.00 178.44 179.09 2jr5 h PHE 56 N -0.68 1.09 0.21 1.25 3.57 -0.72 -1.94 116.94 119.72 2jr5 h PHE 56 Ca -0.01 0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.51 2jr5 h PHE 56 Cb 0.55 -0.36 0.00 0.00 2.79 0.00 0.00 35.95 38.94 2jr5 h PHE 56 CO 0.10 0.54 -0.10 0.00 -2.23 0.00 0.00 178.31 176.63 2jr5 h ALA 57 N 1.50 -0.28 0.01 2.41 0.00 -1.23 -0.06 119.26 121.62 2jr5 h ALA 57 Ca 0.42 -0.07 -0.20 0.00 0.00 0.00 0.00 54.91 55.06 2jr5 h ALA 57 Cb 0.26 0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.13 2jr5 h ALA 57 CO -0.17 -0.65 -0.94 -1.49 0.00 0.00 0.00 179.25 176.00 2jr5 h TRP 58 N -0.29 0.11 -0.20 0.00 4.06 -1.39 0.12 115.95 118.37 2jr5 h TRP 58 Ca -0.03 -0.07 -0.06 0.00 2.06 0.00 0.00 58.89 60.79 2jr5 h TRP 58 Cb 0.22 -0.01 -0.00 0.00 -1.00 0.00 0.00 29.16 28.37 2jr5 h TRP 58 CO -0.06 0.96 -0.13 0.28 -3.56 0.00 0.00 178.44 175.93 2jr5 h VAL 59 N 0.03 1.32 0.00 1.49 2.07 -1.30 -3.09 116.25 116.77 2jr5 h VAL 59 Ca -0.03 -1.23 0.00 0.00 0.82 0.00 0.00 66.70 66.27 2jr5 h VAL 59 Cb 1.62 1.69 0.00 0.00 -1.52 0.00 0.00 31.29 33.08 2jr5 h VAL 59 CO 0.13 0.37 -0.18 0.23 0.02 0.00 0.00 177.57 178.14 2jr5 n MET 60 N -4.53 0.20 -3.32 1.57 2.81 -0.04 -4.94 117.12 108.87 2jr5 n MET 60 Ca -0.05 0.13 -0.17 0.00 -1.81 0.00 0.00 57.70 55.80 2jr5 n MET 60 Cb 0.35 -1.70 0.08 0.00 -0.71 0.00 0.00 33.22 31.24 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 1.37 -0.30 1.26 3.03 0.00 0.35 -4.92 105.19 105.97 2jr5 n GLY 61 Ca 0.05 0.07 0.02 0.00 0.00 0.00 0.00 46.02 46.15 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 -4.03 0.00 -3.00 1.61 8.25 -0.70 -5.04 115.22 112.32 2jr5 n HIS 62 Ca -0.18 -0.42 0.00 0.00 -0.26 0.00 0.00 57.72 56.85 2jr5 n HIS 62 Cb 0.62 -0.01 0.00 0.00 1.12 0.00 0.00 29.99 31.72 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 0.34 1.62 3.11 -1.41 0.00 -1.22 -4.98 105.19 102.64 2jr5 n GLY 63 Ca -0.01 -0.82 -0.08 0.00 0.00 0.00 0.00 46.02 45.12 2jr5 n GLY 63 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 2jr5 s ARG 64 N -0.70 0.64 0.35 1.61 3.52 -1.26 -4.73 118.95 118.39 2jr5 s ARG 64 Ca 0.00 -1.09 0.07 0.00 -0.13 0.00 0.00 55.73 54.59 2jr5 s ARG 64 Cb 0.00 0.23 -0.02 0.00 -1.56 0.00 0.00 34.95 33.60 2jr5 s ARG 64 CO 0.00 -0.14 0.33 0.00 -0.81 0.00 0.00 175.30 174.68 2jr5 h GLU 66 N 1.16 0.15 -5.93 0.00 4.39 -1.99 -3.47 114.58 108.89 2jr5 h GLU 66 Ca -0.44 -0.21 -0.52 0.00 0.34 0.00 0.00 59.36 58.53 2jr5 h GLU 66 Cb 1.26 0.07 -0.22 0.00 -0.10 0.00 0.00 28.75 29.76 2jr5 h GLU 66 CO 0.57 1.04 -0.81 0.54 -1.16 0.00 0.00 179.01 179.19 2jr5 s ASN 67 N -6.46 2.29 0.23 1.42 2.20 -1.26 -5.03 114.94 108.33 2jr5 s ASN 67 Ca -0.16 -0.66 0.26 0.00 -0.94 0.00 0.00 52.86 51.36 2jr5 s ASN 67 Cb -0.01 -0.12 0.85 0.00 -2.00 0.00 0.00 41.25 39.98 2jr5 s ASN 67 CO 0.75 0.03 1.76 0.18 -2.94 0.00 0.00 177.10 176.87 2jr5 n LEU 68 N 1.18 0.82 -0.05 3.54 4.77 -1.26 -3.04 117.00 122.96 2jr5 n LEU 68 Ca -0.20 0.60 -0.10 0.00 -0.03 0.00 0.00 56.01 56.29 2jr5 n LEU 68 Cb 0.54 -0.38 -0.03 0.00 -2.33 0.00 0.00 43.42 41.21 2jr5 n LEU 68 CO 0.22 -0.29 0.95 1.23 -1.33 0.00 0.00 177.39 178.17 2jr5 h GLY 69 N 3.92 0.31 1.55 -0.72 0.00 -1.99 0.40 103.07 106.53 2jr5 h GLY 69 Ca 0.00 -0.12 -0.09 0.00 0.00 0.00 0.00 47.33 47.12 2jr5 h GLY 69 CO 0.00 0.12 -0.19 1.41 0.00 0.00 0.00 176.54 177.88 2jr5 h LEU 70 N 0.29 0.53 -1.02 3.11 3.38 -1.95 -2.83 115.31 116.82 2jr5 h LEU 70 Ca 0.08 -0.16 -0.03 0.00 0.09 0.00 0.00 57.88 57.85 2jr5 h LEU 70 Cb -0.01 -0.14 -0.03 0.00 0.09 0.00 0.00 40.66 40.56 2jr5 h LEU 70 CO -0.02 0.73 0.29 0.00 0.09 0.00 0.00 178.44 179.53 2jr5 h ALA 71 N 1.32 1.23 -0.42 1.53 0.00 -1.28 0.91 119.26 122.55 2jr5 h ALA 71 Ca 0.08 -0.16 -0.04 0.00 0.00 0.00 0.00 54.91 54.79 2jr5 h ALA 71 Cb 0.60 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 2jr5 h ALA 71 CO 0.04 0.57 0.09 0.00 0.00 0.00 0.00 179.25 179.96 2jr5 h ALA 72 N 1.34 1.38 -0.10 0.00 0.00 0.00 0.36 119.26 122.25 2jr5 h ALA 72 Ca 0.23 -0.17 -0.06 0.00 0.00 0.00 0.00 54.91 54.91 2jr5 h ALA 72 Cb 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 17.78 2jr5 h ALA 72 CO -0.02 0.45 -0.18 0.52 0.00 0.00 0.00 179.25 180.02 2jr5 h MET 73 N 0.61 0.29 -0.60 0.00 2.07 -1.14 -2.94 114.93 113.22 2jr5 h MET 73 Ca 0.14 -0.18 -0.06 0.00 -2.07 0.00 0.00 59.70 57.53 2jr5 h MET 73 Cb 0.25 0.02 -0.03 0.00 -1.87 0.00 0.00 31.60 29.97 2jr5 h MET 73 CO -0.00 0.77 0.15 0.28 1.07 0.00 0.00 176.91 179.17 2jr5 h VAL 74 N -0.16 1.24 -0.56 -2.22 2.07 -0.58 -2.32 116.25 113.72 2jr5 h VAL 74 Ca 0.01 -0.87 0.08 0.00 0.82 0.00 0.00 66.70 66.73 2jr5 h VAL 74 Cb 0.76 0.62 -0.06 0.00 -1.52 0.00 0.00 31.29 31.08 2jr5 h VAL 74 CO 0.04 0.33 0.22 -0.78 0.02 0.00 0.00 177.57 177.40 2jr5 h ASP 75 N 0.90 0.25 -0.13 0.57 3.58 -0.29 0.35 116.42 121.64 2jr5 h ASP 75 Ca 0.19 0.06 -0.07 0.00 0.42 0.00 0.00 57.03 57.63 2jr5 h ASP 75 Cb 0.32 0.03 -0.02 0.00 1.72 0.00 0.00 39.33 41.39 2jr5 h ASP 75 CO -0.00 0.16 -0.13 0.11 -2.88 0.00 0.00 179.24 176.50 2jr5 h LYS 76 N 0.42 0.49 -0.17 0.28 1.57 -1.29 -0.03 116.57 117.83 2jr5 h LYS 76 Ca 0.27 -0.14 -0.02 0.00 -1.87 0.00 0.00 60.65 58.89 2jr5 h LYS 76 Cb 0.29 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.54 2jr5 h LYS 76 CO -0.26 0.62 0.03 0.82 -0.57 0.00 0.00 179.45 180.09 2jr5 h ILE 77 N 0.45 1.21 -0.39 1.86 2.04 -0.63 -2.17 117.51 119.88 2jr5 h ILE 77 Ca 0.08 -0.69 0.02 0.00 1.00 0.00 0.00 64.86 65.27 2jr5 h ILE 77 Cb 0.50 1.35 -0.03 0.00 -0.74 0.00 0.00 36.82 37.90 2jr5 h ILE 77 CO 0.03 0.21 0.23 0.58 0.00 0.00 0.00 178.15 179.20 2jr5 h VAL 78 N 0.07 1.04 -0.91 1.67 2.07 0.07 0.15 116.25 120.42 2jr5 h VAL 78 Ca 0.05 -0.16 0.06 0.00 0.82 0.00 0.00 66.70 67.47 2jr5 h VAL 78 Cb 0.29 0.53 -0.06 0.00 -1.52 0.00 0.00 31.29 30.53 2jr5 h VAL 78 CO 0.00 0.09 0.57 0.00 0.02 0.00 0.00 177.57 178.25 2jr5 h ALA 79 N 1.18 1.24 -0.34 1.67 0.00 -0.99 0.40 119.26 122.42 2jr5 h ALA 79 Ca 0.16 -0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.90 2jr5 h ALA 79 Cb 0.01 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.52 2jr5 h ALA 79 CO -0.07 0.36 -0.38 1.25 0.00 0.00 0.00 179.25 180.41 2jr5 h HIS 80 N 1.06 0.97 -0.17 0.00 6.17 -0.70 -2.67 115.15 119.81 2jr5 h HIS 80 Ca 0.38 -0.28 -0.06 0.00 0.71 0.00 0.00 60.37 61.12 2jr5 h HIS 80 Cb 0.13 -0.21 -0.00 0.00 2.52 0.00 0.00 27.41 29.85 2jr5 h HIS 80 CO -0.02 1.06 -0.14 -0.97 0.71 0.00 0.00 177.93 178.57 2jr5 h ASN 81 N 0.67 0.41 -0.39 3.26 -1.24 0.08 -2.96 115.58 115.41 2jr5 h ASN 81 Ca 0.06 -0.46 0.10 0.00 0.71 0.00 0.00 56.30 56.70 2jr5 h ASN 81 Cb 0.94 -0.12 -0.02 0.00 0.73 0.00 0.00 38.32 39.86 2jr5 h ASN 81 CO 0.09 0.79 0.28 -0.07 -1.29 0.00 0.00 177.43 177.23 2jr5 h LEU 82 N 0.04 0.07 -0.04 0.34 3.38 -0.22 -1.20 115.31 117.68 2jr5 h LEU 82 Ca 0.03 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.00 2jr5 h LEU 82 Cb 0.67 -0.01 -0.00 0.00 0.09 0.00 0.00 40.66 41.40 2jr5 h LEU 82 CO 0.04 0.04 0.00 0.28 0.09 0.00 0.00 178.44 178.89 2jr5 h SER 83 N 0.08 0.06 0.80 -0.43 0.02 -1.31 0.15 113.55 112.92 2jr5 h SER 83 Ca 0.19 -0.27 -0.03 0.00 -0.84 0.00 0.00 61.79 60.84 2jr5 h SER 83 Cb 0.64 -0.02 -0.00 0.00 0.14 0.00 0.00 62.40 63.16 2jr5 h SER 83 CO -0.02 0.32 -0.14 0.07 -1.14 0.00 0.00 176.83 175.92 2jr5 h LYS 84 N -0.19 0.00 0.04 3.45 2.10 -1.23 -1.68 116.57 119.05 2jr5 h LYS 84 Ca 0.01 0.00 -0.21 0.00 -2.00 0.00 0.00 60.65 58.45 2jr5 h LYS 84 Cb 0.28 0.00 0.02 0.00 -0.90 0.00 0.00 32.23 31.63 2jr5 h LYS 84 CO 0.00 0.14 -0.85 0.28 -2.00 0.00 0.00 179.45 177.02 2jr5 h VAL 85 N 0.00 1.38 0.00 0.07 2.07 -1.03 -3.25 116.25 115.49 2jr5 h VAL 85 Ca -0.00 -2.24 0.00 0.00 0.82 0.00 0.00 66.70 65.28 2jr5 h VAL 85 Cb 0.57 2.64 0.00 0.00 -1.52 0.00 0.00 31.29 32.99 2jr5 h VAL 85 CO 0.02 0.67 0.00 0.08 0.02 0.00 0.00 177.57 178.35 2jr5 h ARG 86 N 0.05 0.00 -0.70 1.57 0.11 -0.36 -2.76 114.38 112.28 2jr5 h ARG 86 Ca -0.12 0.00 -0.07 0.00 0.10 0.00 0.00 59.98 59.89 2jr5 h ARG 86 Cb 1.55 0.00 -0.03 0.00 1.11 0.00 0.00 29.97 32.60 2jr5 h ARG 86 CO 0.16 0.00 0.17 -0.07 0.10 0.00 0.00 179.97 180.34 2jr5 h LEU 87 N 0.00 1.06 -1.01 0.08 3.38 -1.34 -3.50 115.31 113.98 2jr5 h LEU 87 Ca 0.00 -0.22 0.00 0.00 0.09 0.00 0.00 57.88 57.75 2jr5 h LEU 87 Cb 0.46 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 40.93 2jr5 h LEU 87 CO 0.00 1.01 -0.86 -0.62 0.09 0.00 0.00 178.44 178.07 2jr5 n GLU 88 N -4.23 -4.49 0.00 1.13 -0.58 -1.04 -4.91 120.64 106.52 2jr5 n GLU 88 Ca 0.05 3.29 0.00 0.00 -0.42 0.00 0.00 57.16 60.08 2jr5 n GLU 88 Cb 0.26 -3.66 0.00 0.00 -0.57 0.00 0.00 31.44 27.46 2jr5 n GLU 88 CO 0.00 0.00 0.00 0.72 -0.48 0.00 0.00 177.13 177.37 2jr5 n HIS 89 N -0.27 0.00 -1.27 -0.32 8.25 -1.26 -4.89 115.22 115.46 2jr5 n HIS 89 Ca 0.00 0.00 -0.09 0.00 -0.26 0.00 0.00 57.72 57.37 2jr5 n HIS 89 Cb 0.00 0.08 -0.04 0.00 1.12 0.00 0.00 29.99 31.15 2jr5 n HIS 89 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 2jr5 n HIS 90 N 5.89 0.00 -1.73 4.41 -0.00 -1.26 -3.11 115.22 119.42 2jr5 n HIS 90 Ca 0.00 0.00 -0.20 0.00 -0.00 0.00 0.00 57.72 57.52 2jr5 n HIS 90 Cb 0.00 -2.00 -0.07 0.00 -0.00 0.00 0.00 29.99 27.92 2jr5 n HIS 90 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2jr5 n HIS 91 N -2.59 -0.18 -1.32 1.57 -0.00 -1.26 -2.33 115.22 109.11 2jr5 n HIS 91 Ca -0.09 0.00 -0.11 0.00 0.46 0.00 0.00 57.72 57.98 2jr5 n HIS 91 Cb 0.38 -3.45 -0.05 0.00 -0.12 0.00 0.00 29.99 26.75 2jr5 n HIS 91 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52 2jr5 n HIS 92 N -2.72 0.00 -3.10 1.57 -0.00 -1.18 -2.28 115.22 107.51 2jr5 n HIS 92 Ca -0.21 0.00 -0.13 0.00 -0.00 0.00 0.00 57.72 57.39 2jr5 n HIS 92 Cb 0.66 -2.53 0.06 0.00 -0.00 0.00 0.00 29.99 28.18 2jr5 n HIS 92 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2jr5 n HIS 93 N -2.35 -2.32 0.01 4.41 -0.00 -0.98 -5.08 115.22 108.90 2jr5 n HIS 93 Ca -0.11 0.82 0.00 0.00 -0.00 0.00 0.00 57.72 58.43 2jr5 n HIS 93 Cb 0.53 -4.00 0.00 0.00 -0.00 0.00 0.00 29.99 26.52 2jr5 n HIS 93 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06