#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jr5 s TYR 2 N 0.00 -0.05 0.39 1.12 -0.85 -1.26 -5.08 117.35 111.61 2jr5 s TYR 2 Ca 0.00 0.13 0.06 0.00 -0.52 0.00 0.00 57.07 56.74 2jr5 s TYR 2 Cb 0.00 -0.00 0.06 0.00 0.38 0.00 0.00 41.96 42.40 2jr5 s TYR 2 CO 0.00 -0.13 0.49 0.25 -1.52 0.00 0.00 175.55 174.65 2jr5 n THR 3 N 2.52 0.00 0.25 -3.49 -2.24 -1.26 -4.93 114.28 105.13 2jr5 n THR 3 Ca -0.16 -1.33 0.08 0.00 -2.27 0.00 0.00 64.05 60.37 2jr5 n THR 3 Cb 0.58 -0.59 0.63 0.00 -2.10 0.00 0.00 70.33 68.85 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 0.32 1.97 -0.18 6.98 0.00 -2.02 -0.07 119.26 126.26 2jr5 h ALA 4 Ca -0.19 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.69 2jr5 h ALA 4 Cb 0.84 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.62 2jr5 h ALA 4 CO 0.28 0.02 0.06 0.93 0.00 0.00 0.00 179.25 180.54 2jr5 h GLU 5 N 0.01 0.29 -0.23 0.00 5.08 -2.00 -1.77 114.58 115.96 2jr5 h GLU 5 Ca 0.00 -0.06 -0.13 0.00 -1.00 0.00 0.00 59.36 58.17 2jr5 h GLU 5 Cb 0.02 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.22 2jr5 h GLU 5 CO 0.00 0.40 -0.42 1.96 -1.00 0.00 0.00 179.01 179.95 2jr5 h GLN 6 N 0.12 0.55 -0.31 2.33 4.20 -1.77 -2.88 115.11 117.35 2jr5 h GLN 6 Ca 0.06 -0.29 -0.01 0.00 0.06 0.00 0.00 58.65 58.47 2jr5 h GLN 6 Cb 0.23 0.01 -0.02 0.00 0.30 0.00 0.00 27.48 28.00 2jr5 h GLN 6 CO -0.00 0.87 0.15 0.87 -0.67 0.00 0.00 178.83 180.05 2jr5 h LYS 7 N 0.45 0.43 -0.84 1.46 1.57 -0.85 -1.38 116.57 117.41 2jr5 h LYS 7 Ca 0.04 -0.04 0.04 0.00 -1.87 0.00 0.00 60.65 58.81 2jr5 h LYS 7 Cb 0.92 -0.09 -0.05 0.00 0.08 0.00 0.00 32.23 33.09 2jr5 h LYS 7 CO 0.08 0.33 0.54 0.00 -0.57 0.00 0.00 179.45 179.83 2jr5 h ALA 8 N 1.74 1.11 -0.36 3.86 0.00 -1.09 0.19 119.26 124.71 2jr5 h ALA 8 Ca 0.11 -0.03 -0.10 0.00 0.00 0.00 0.00 54.91 54.89 2jr5 h ALA 8 Cb 0.05 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.54 2jr5 h ALA 8 CO -0.02 0.36 -0.19 0.00 0.00 0.00 0.00 179.25 179.41 2jr5 h ARG 9 N 1.04 0.68 -0.46 0.00 2.47 -1.32 -2.46 114.38 114.34 2jr5 h ARG 9 Ca 0.34 -0.25 -0.04 0.00 -1.26 0.00 0.00 59.98 58.77 2jr5 h ARG 9 Cb 0.02 -0.04 -0.02 0.00 -1.65 0.00 0.00 29.97 28.28 2jr5 h ARG 9 CO -0.12 0.82 0.13 0.82 0.56 0.00 0.00 179.97 182.18 2jr5 h ILE 10 N 0.60 1.23 -0.88 2.04 2.04 -0.59 -1.78 117.51 120.18 2jr5 h ILE 10 Ca 0.09 -0.79 0.05 0.00 1.00 0.00 0.00 64.86 65.22 2jr5 h ILE 10 Cb 0.66 0.87 -0.05 0.00 -0.74 0.00 0.00 36.82 37.56 2jr5 h ILE 10 CO 0.05 0.28 0.57 0.50 0.00 0.00 0.00 178.15 179.55 2jr5 h LYS 11 N 0.61 1.00 0.00 2.37 1.63 -0.37 0.13 116.57 121.93 2jr5 h LYS 11 Ca 0.15 -0.06 -0.09 0.00 -0.85 0.00 0.00 60.65 59.79 2jr5 h LYS 11 Cb 0.30 -0.23 -0.01 0.00 -0.60 0.00 0.00 32.23 31.69 2jr5 h LYS 11 CO -0.00 0.66 -0.45 -1.49 -3.45 0.00 0.00 179.45 174.72 2jr5 h TRP 12 N 1.03 0.00 0.00 1.91 4.06 -1.18 -2.82 115.95 118.94 2jr5 h TRP 12 Ca 0.37 0.00 0.00 0.00 2.06 0.00 0.00 58.89 61.32 2jr5 h TRP 12 Cb 0.14 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.30 2jr5 h TRP 12 CO -0.00 0.45 0.00 0.00 -3.56 0.00 0.00 178.44 175.33 2jr5 n ALA 13 N -2.34 2.15 0.18 1.49 0.00 -0.03 -2.72 120.51 119.24 2jr5 n ALA 13 Ca -0.01 -0.08 0.03 0.00 0.00 0.00 0.00 53.44 53.39 2jr5 n ALA 13 Cb 0.54 -1.41 0.33 0.00 0.00 0.00 0.00 19.45 18.91 2jr5 n ALA 13 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2jr5 s ARG 15 N -3.83 3.88 0.00 0.00 3.52 -1.10 -4.57 118.95 116.84 2jr5 s ARG 15 Ca -0.01 -1.95 0.00 0.00 -0.13 0.00 0.00 55.73 53.63 2jr5 s ARG 15 Cb 0.13 -5.27 0.00 0.00 -1.56 0.00 0.00 34.95 28.25 2jr5 s ARG 15 CO 0.71 -2.03 0.00 0.54 -0.81 0.00 0.00 175.30 173.71 2jr5 n ARG 16 N 7.41 0.00 0.00 5.12 3.00 -1.26 -5.00 116.66 125.93 2jr5 n ARG 16 Ca 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 58.22 2jr5 n ARG 16 Cb 0.47 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.93 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 3.55 0.84 2.56 -0.13 0.00 -1.26 -4.97 105.19 105.77 2jr5 n GLY 17 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 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 -0.60 0.29 0.45 1.61 -2.45 -1.26 -4.98 119.30 112.35 2jr5 s MET 18 Ca 0.00 -0.66 0.15 0.00 -1.25 0.00 0.00 55.69 53.93 2jr5 s MET 18 Cb 0.00 -1.28 1.03 0.00 1.25 0.00 0.00 34.83 35.83 2jr5 s MET 18 CO 0.00 -1.03 1.99 -0.07 1.05 0.00 0.00 175.02 176.96 2jr5 h LEU 19 N 8.26 0.00 -2.35 4.11 3.38 -1.95 -2.14 115.31 124.61 2jr5 h LEU 19 Ca -0.17 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.80 2jr5 h LEU 19 Cb 1.01 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.76 2jr5 h LEU 19 CO 0.43 0.19 0.00 -0.33 0.09 0.00 0.00 178.44 178.82 2jr5 h GLU 20 N 0.00 0.00 0.00 1.13 5.08 -1.93 -1.00 114.58 117.86 2jr5 h GLU 20 Ca -0.00 0.00 -0.13 0.00 -1.00 0.00 0.00 59.36 58.23 2jr5 h GLU 20 Cb 0.34 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.57 2jr5 h GLU 20 CO 0.02 0.00 -0.62 -0.07 -1.00 0.00 0.00 179.01 177.35 2jr5 h LEU 21 N 0.00 0.00 -1.13 1.33 3.38 -1.73 -3.26 115.31 113.89 2jr5 h LEU 21 Ca 0.00 0.00 0.21 0.00 0.09 0.00 0.00 57.88 58.18 2jr5 h LEU 21 Cb 0.15 0.00 -0.10 0.00 0.09 0.00 0.00 40.66 40.80 2jr5 h LEU 21 CO 0.00 0.62 0.62 -0.78 0.09 0.00 0.00 178.44 178.98 2jr5 h ASP 22 N 0.00 0.67 0.13 -0.43 3.58 -1.32 0.11 116.42 119.17 2jr5 h ASP 22 Ca -0.01 0.09 -0.15 0.00 0.42 0.00 0.00 57.03 57.39 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 0.08 0.22 -0.54 0.58 -2.88 0.00 0.00 179.24 176.70 2jr5 h VAL 23 N 0.64 1.34 -0.18 2.25 2.07 -1.73 -3.10 116.25 117.55 2jr5 h VAL 23 Ca 0.57 -1.80 0.00 0.00 0.82 0.00 0.00 66.70 66.29 2jr5 h VAL 23 Cb 1.06 1.81 0.00 0.00 -1.52 0.00 0.00 31.29 32.63 2jr5 h VAL 23 CO -0.35 0.55 0.00 1.33 0.02 0.00 0.00 177.57 179.12 2jr5 n VAL 24 N -3.95 0.24 -0.06 2.57 0.24 -0.04 -4.43 118.33 112.90 2jr5 n VAL 24 Ca -0.03 -0.62 -0.08 0.00 -2.04 0.00 0.00 64.34 61.57 2jr5 n VAL 24 Cb 0.59 1.21 -0.03 0.00 -1.47 0.00 0.00 33.84 34.14 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 1.24 1.40 0.23 1.34 2.08 0.18 -4.49 119.36 121.33 2jr5 n ILE 25 Ca 0.15 0.16 -0.15 0.00 0.56 0.00 0.00 62.75 63.47 2jr5 n ILE 25 Cb 0.54 -2.11 -0.08 0.00 -0.75 0.00 0.00 39.64 37.23 2jr5 n ILE 25 CO 0.00 0.00 0.00 -0.03 0.56 0.00 0.00 176.55 177.08 2jr5 h MET 26 N -0.74 -0.52 -0.21 0.38 4.05 -1.77 -0.12 114.93 116.01 2jr5 h MET 26 Ca -0.05 0.04 -0.07 0.00 -0.28 0.00 0.00 59.70 59.34 2jr5 h MET 26 Cb 0.81 0.12 -0.01 0.00 -0.80 0.00 0.00 31.60 31.71 2jr5 h MET 26 CO -0.03 -0.31 -0.17 -1.35 0.23 0.00 0.00 176.91 175.28 2jr5 h PRO 27 N -0.60 0.35 -0.26 0.39 0.11 -1.80 -2.32 132.00 127.86 2jr5 h PRO 27 Ca -0.05 -0.10 -0.13 0.00 0.11 0.00 0.00 66.00 65.82 2jr5 h PRO 27 Cb 0.45 -0.04 -0.01 0.00 0.11 0.00 0.00 31.00 31.51 2jr5 h PRO 27 CO 0.09 0.52 -0.37 0.74 -0.21 0.00 0.00 178.00 178.77 2jr5 h PHE 28 N 0.32 0.70 -0.53 0.65 -1.00 -1.74 -2.82 116.94 112.52 2jr5 h PHE 28 Ca 0.06 -0.19 -0.06 0.00 2.81 0.00 0.00 57.97 60.58 2jr5 h PHE 28 Cb 0.50 -0.15 -0.02 0.00 3.61 0.00 0.00 35.95 39.88 2jr5 h PHE 28 CO 0.01 0.88 0.08 0.35 -1.61 0.00 0.00 178.31 178.02 2jr5 h PHE 29 N 0.49 0.89 -0.73 -0.55 3.57 -0.49 0.86 116.94 120.99 2jr5 h PHE 29 Ca 0.05 -0.10 0.04 0.00 3.53 0.00 0.00 57.97 61.49 2jr5 h PHE 29 Cb 0.87 -0.25 -0.04 0.00 2.79 0.00 0.00 35.95 39.32 2jr5 h PHE 29 CO 0.04 0.77 0.48 0.93 -2.23 0.00 0.00 178.31 178.30 2jr5 h GLU 30 N 0.80 0.82 0.03 1.11 5.08 -1.20 0.46 114.58 121.69 2jr5 h GLU 30 Ca 0.17 -0.05 -0.00 0.00 -1.00 0.00 0.00 59.36 58.48 2jr5 h GLU 30 Cb 0.37 -0.19 0.00 0.00 0.50 0.00 0.00 28.75 29.44 2jr5 h GLU 30 CO 0.01 0.54 -0.01 0.93 -1.00 0.00 0.00 179.01 179.48 2jr5 h GLU 31 N 0.85 -0.04 -0.08 2.33 5.08 -1.36 -3.33 114.58 118.04 2jr5 h GLU 31 Ca 0.30 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.62 2jr5 h GLU 31 Cb 0.11 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.36 2jr5 h GLU 31 CO -0.09 0.67 -0.15 0.00 -1.00 0.00 0.00 179.01 178.44 2jr5 h PHE 33 N 0.11 0.49 -0.99 0.00 3.57 -0.19 0.23 116.94 120.16 2jr5 h PHE 33 Ca 0.02 0.01 0.09 0.00 3.53 0.00 0.00 57.97 61.63 2jr5 h PHE 33 Cb 0.33 -0.15 -0.07 0.00 2.79 0.00 0.00 35.95 38.84 2jr5 h PHE 33 CO 0.00 0.19 0.63 0.22 -2.23 0.00 0.00 178.31 177.13 2jr5 h ASP 34 N 0.42 0.96 0.00 0.41 3.58 -1.56 -1.30 116.42 118.94 2jr5 h ASP 34 Ca 0.36 0.03 0.00 0.00 0.42 0.00 0.00 57.03 57.84 2jr5 h ASP 34 Cb 0.80 -0.17 0.00 0.00 1.72 0.00 0.00 39.33 41.68 2jr5 h ASP 34 CO -0.11 0.56 -0.09 -1.20 -2.88 0.00 0.00 179.24 175.52 2jr5 n SER 35 N -4.56 2.15 -4.89 2.28 7.64 -0.05 -4.87 113.62 111.33 2jr5 n SER 35 Ca 0.17 -1.65 -0.35 0.00 1.01 0.00 0.00 58.87 58.05 2jr5 n SER 35 Cb 0.28 0.07 -0.05 0.00 -1.01 0.00 0.00 64.21 63.50 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 -2.11 4.38 0.67 -3.43 1.43 -0.49 -5.11 118.68 114.02 2jr5 s LEU 36 Ca 0.30 0.48 -0.05 0.00 -1.03 0.00 0.00 54.13 53.82 2jr5 s LEU 36 Cb 0.20 -2.44 0.05 0.00 0.03 0.00 0.00 46.19 44.04 2jr5 s LEU 36 CO 0.37 0.32 0.97 0.42 0.23 0.00 0.00 176.35 178.65 2jr5 s THR 37 N -1.20 2.39 0.32 5.49 -4.23 -1.26 -4.84 115.64 112.31 2jr5 s THR 37 Ca 0.23 -0.33 0.04 0.00 -1.18 0.00 0.00 61.69 60.44 2jr5 s THR 37 Cb -0.13 -3.02 0.29 0.00 1.34 0.00 0.00 72.50 70.99 2jr5 s THR 37 CO 0.13 -0.02 1.88 -0.33 -0.54 0.00 0.00 174.62 175.74 2jr5 h GLU 38 N -0.46 0.88 -0.34 3.99 4.39 -1.98 0.39 114.58 121.44 2jr5 h GLU 38 Ca -0.44 -0.05 0.02 0.00 0.34 0.00 0.00 59.36 59.23 2jr5 h GLU 38 Cb 1.31 -0.20 -0.03 0.00 -0.10 0.00 0.00 28.75 29.73 2jr5 h GLU 38 CO 0.59 0.58 0.17 0.77 -1.16 0.00 0.00 179.01 179.96 2jr5 h SER 39 N 0.90 0.25 0.17 1.42 0.02 -2.00 -0.02 113.55 114.30 2jr5 h SER 39 Ca 0.44 0.02 -0.14 0.00 -0.84 0.00 0.00 61.79 61.26 2jr5 h SER 39 Cb 0.45 -0.03 -0.01 0.00 0.14 0.00 0.00 62.40 62.95 2jr5 h SER 39 CO -0.20 0.19 -0.53 -0.33 -1.14 0.00 0.00 176.83 174.82 2jr5 h GLU 40 N 0.35 0.39 -0.89 3.45 5.08 -1.62 -2.13 114.58 119.21 2jr5 h GLU 40 Ca 0.14 -0.24 0.05 0.00 -1.00 0.00 0.00 59.36 58.32 2jr5 h GLU 40 Cb 0.06 0.02 -0.06 0.00 0.50 0.00 0.00 28.75 29.27 2jr5 h GLU 40 CO -0.10 0.82 0.57 0.37 -1.00 0.00 0.00 179.01 179.67 2jr5 h GLN 41 N 0.30 1.04 -0.31 2.33 5.75 0.17 0.24 115.11 124.63 2jr5 h GLN 41 Ca 0.01 -0.06 -0.04 0.00 -0.15 0.00 0.00 58.65 58.41 2jr5 h GLN 41 Cb 1.03 -0.23 -0.01 0.00 1.07 0.00 0.00 27.48 29.33 2jr5 h GLN 41 CO 0.09 0.69 0.04 0.22 -2.65 0.00 0.00 178.83 177.21 2jr5 h ASP 42 N 1.07 0.51 -0.91 -0.69 1.82 -0.67 -1.88 116.42 115.67 2jr5 h ASP 42 Ca 0.37 -0.28 0.03 0.00 -0.39 0.00 0.00 57.03 56.77 2jr5 h ASP 42 Cb 0.08 -0.14 -0.05 0.00 0.68 0.00 0.00 39.33 39.90 2jr5 h ASP 42 CO -0.14 0.66 0.59 0.44 -1.61 0.00 0.00 179.24 179.17 2jr5 h ASP 43 N 0.34 0.99 -0.26 2.28 5.19 -0.86 -0.78 116.42 123.32 2jr5 h ASP 43 Ca 0.09 -0.01 -0.06 0.00 -0.62 0.00 0.00 57.03 56.43 2jr5 h ASP 43 Cb 0.37 -0.22 -0.01 0.00 0.18 0.00 0.00 39.33 39.65 2jr5 h ASP 43 CO 0.01 0.68 -0.08 0.15 -3.12 0.00 0.00 179.24 176.87 2jr5 h PHE 44 N 1.15 0.60 -0.68 4.55 3.04 -0.83 -2.35 116.94 122.41 2jr5 h PHE 44 Ca 0.36 -0.13 -0.00 0.00 3.98 0.00 0.00 57.97 62.18 2jr5 h PHE 44 Cb 0.00 -0.14 -0.03 0.00 2.56 0.00 0.00 35.95 38.34 2jr5 h PHE 44 CO -0.01 0.75 0.42 0.28 -2.02 0.00 0.00 178.31 177.72 2jr5 h VAL 45 N 0.27 1.20 -0.73 1.41 2.07 -1.06 -1.77 116.25 117.63 2jr5 h VAL 45 Ca 0.06 -0.43 0.08 0.00 0.82 0.00 0.00 66.70 67.24 2jr5 h VAL 45 Cb 0.57 0.24 -0.05 0.00 -1.52 0.00 0.00 31.29 30.54 2jr5 h VAL 45 CO 0.03 0.20 0.48 0.00 0.02 0.00 0.00 177.57 178.30 2jr5 h ALA 46 N 1.22 1.76 -0.40 1.67 0.00 -1.03 -1.14 119.26 121.34 2jr5 h ALA 46 Ca 0.25 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.12 2jr5 h ALA 46 Cb -0.04 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 2jr5 h ALA 46 CO -0.05 0.11 0.16 -0.07 0.00 0.00 0.00 179.25 179.40 2jr5 h LEU 47 N 0.71 0.55 -1.19 0.00 3.38 -0.78 -2.73 115.31 115.25 2jr5 h LEU 47 Ca 0.33 -0.17 -0.06 0.00 0.09 0.00 0.00 57.88 58.07 2jr5 h LEU 47 Cb 0.35 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.95 2jr5 h LEU 47 CO -0.11 0.57 -0.29 -0.07 0.09 0.00 0.00 178.44 178.62 2jr5 h LEU 48 N 0.50 0.00 -0.37 1.67 3.38 -0.91 -1.87 115.31 117.71 2jr5 h LEU 48 Ca 0.13 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.10 2jr5 h LEU 48 Cb 0.19 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.94 2jr5 h LEU 48 CO -0.01 0.29 0.00 -0.62 0.09 0.00 0.00 178.44 178.19 2jr5 n GLU 49 N -3.58 0.20 -0.66 1.13 -0.58 -0.52 -4.76 120.64 111.87 2jr5 n GLU 49 Ca -0.01 0.32 0.00 0.00 -0.42 0.00 0.00 57.16 57.05 2jr5 n GLU 49 Cb 0.43 -1.81 0.00 0.00 -0.57 0.00 0.00 31.44 29.49 2jr5 n GLU 49 CO 0.00 0.00 0.00 0.45 -0.48 0.00 0.00 177.13 177.10 2jr5 n SER 50 N -2.17 0.00 -4.29 1.62 2.88 -0.70 -5.09 113.62 105.87 2jr5 n SER 50 Ca 0.04 -0.83 -0.20 0.00 -1.33 0.00 0.00 58.87 56.55 2jr5 n SER 50 Cb 0.30 0.00 0.10 0.00 -0.75 0.00 0.00 64.21 63.86 2jr5 n SER 50 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 2jr5 n ASP 51 N -2.48 1.27 -2.52 -3.46 2.03 -1.26 -4.98 116.55 105.16 2jr5 n ASP 51 Ca 0.00 -2.05 -0.25 0.00 0.52 0.00 0.00 54.79 53.01 2jr5 n ASP 51 Cb 0.00 -0.55 0.00 0.00 -0.72 0.00 0.00 41.12 39.85 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 -2.86 4.31 -0.07 1.67 5.68 -1.26 -4.83 116.55 119.19 2jr5 n ASP 52 Ca 0.15 -3.60 -0.07 0.00 -0.50 0.00 0.00 54.79 50.77 2jr5 n ASP 52 Cb 0.52 -0.47 -0.04 0.00 -1.14 0.00 0.00 41.12 39.99 2jr5 n ASP 52 CO 0.00 0.00 0.00 1.55 -1.33 0.00 0.00 177.20 177.42 2jr5 h PRO 53 N 2.64 0.00 -0.24 0.11 0.14 -1.99 -2.75 132.00 129.91 2jr5 h PRO 53 Ca 0.25 0.00 -0.14 0.00 0.14 0.00 0.00 66.00 66.24 2jr5 h PRO 53 Cb 0.94 0.00 -0.01 0.00 0.14 0.00 0.00 31.00 32.07 2jr5 h PRO 53 CO 0.81 0.33 -0.44 0.22 0.14 0.00 0.00 178.00 179.06 2jr5 h ASP 54 N -1.00 0.65 -0.50 1.44 3.58 -1.97 -2.99 116.42 115.62 2jr5 h ASP 54 Ca -0.05 -0.30 0.02 0.00 0.42 0.00 0.00 57.03 57.13 2jr5 h ASP 54 Cb 0.50 -0.18 -0.03 0.00 1.72 0.00 0.00 39.33 41.33 2jr5 h ASP 54 CO -0.03 1.00 0.30 0.25 -2.88 0.00 0.00 179.24 177.88 2jr5 h LEU 55 N 0.49 0.48 -1.61 2.28 6.46 -1.88 -0.24 115.31 121.29 2jr5 h LEU 55 Ca 0.03 0.01 0.06 0.00 -0.12 0.00 0.00 57.88 57.86 2jr5 h LEU 55 Cb 0.96 -0.10 -0.03 0.00 -0.73 0.00 0.00 40.66 40.77 2jr5 h LEU 55 CO 0.09 0.34 0.35 0.15 -0.62 0.00 0.00 178.44 178.75 2jr5 h PHE 56 N 0.59 0.48 0.00 1.25 3.57 -1.40 -1.49 116.94 119.94 2jr5 h PHE 56 Ca 0.20 0.01 -0.13 0.00 3.53 0.00 0.00 57.97 61.58 2jr5 h PHE 56 Cb 0.03 -0.16 -0.02 0.00 2.79 0.00 0.00 35.95 38.59 2jr5 h PHE 56 CO -0.07 0.26 -0.62 0.00 -2.23 0.00 0.00 178.31 175.65 2jr5 h ALA 57 N 1.71 0.88 -0.20 2.41 0.00 -0.94 -2.68 119.26 120.44 2jr5 h ALA 57 Ca 0.23 -0.57 -0.14 0.00 0.00 0.00 0.00 54.91 54.44 2jr5 h ALA 57 Cb 0.29 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 2jr5 h ALA 57 CO -0.06 0.78 -0.45 -1.49 0.00 0.00 0.00 179.25 178.02 2jr5 h TRP 58 N 0.00 0.60 0.00 0.00 4.06 -0.22 0.30 115.95 120.69 2jr5 h TRP 58 Ca -0.01 -0.18 -0.08 0.00 2.06 0.00 0.00 58.89 60.67 2jr5 h TRP 58 Cb 1.17 -0.12 -0.01 0.00 -1.00 0.00 0.00 29.16 29.19 2jr5 h TRP 58 CO 0.00 0.86 -0.40 0.28 -3.56 0.00 0.00 178.44 175.62 2jr5 h VAL 59 N 0.40 1.25 0.00 1.49 2.07 -1.31 -1.69 116.25 118.46 2jr5 h VAL 59 Ca 0.03 -1.39 0.00 0.00 0.82 0.00 0.00 66.70 66.15 2jr5 h VAL 59 Cb 0.95 1.76 0.00 0.00 -1.52 0.00 0.00 31.29 32.48 2jr5 h VAL 59 CO 0.08 0.39 -0.43 0.23 0.02 0.00 0.00 177.57 177.87 2jr5 n MET 60 N -4.01 0.27 -1.55 1.57 2.81 -1.02 -4.97 117.12 110.21 2jr5 n MET 60 Ca -0.02 0.12 0.00 0.00 -1.81 0.00 0.00 57.70 55.99 2jr5 n MET 60 Cb 0.44 -1.71 0.00 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 1.34 0.75 1.44 3.03 0.00 0.26 -4.99 105.19 107.01 2jr5 n GLY 61 Ca 0.04 -0.40 -0.05 0.00 0.00 0.00 0.00 46.02 45.60 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 -1.25 -0.47 -2.95 1.61 -0.00 0.81 -5.00 115.22 107.97 2jr5 n HIS 62 Ca 0.00 -0.81 -0.19 0.00 -0.00 0.00 0.00 57.72 56.72 2jr5 n HIS 62 Cb 0.34 0.72 0.04 0.00 -0.00 0.00 0.00 29.99 31.08 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 -1.11 1.85 -0.35 1.57 0.00 -1.04 -4.80 107.32 103.44 2jr5 s GLY 63 Ca 0.04 -1.79 0.05 0.00 0.00 0.00 0.00 44.72 43.02 2jr5 s GLY 63 CO -0.04 -1.49 0.51 1.09 0.00 0.00 0.00 173.10 173.17 2jr5 s ARG 64 N -4.54 0.64 0.76 2.90 1.70 -1.26 -4.87 118.95 114.27 2jr5 s ARG 64 Ca 0.58 -0.21 -0.11 0.00 -0.47 0.00 0.00 55.73 55.52 2jr5 s ARG 64 Cb -0.08 -0.19 0.04 0.00 -0.57 0.00 0.00 34.95 34.15 2jr5 s ARG 64 CO 0.36 -1.14 1.08 0.00 -1.08 0.00 0.00 175.30 174.53 2jr5 h GLU 66 N -0.93 0.48 -4.73 0.00 4.39 -2.01 -3.44 114.58 108.34 2jr5 h GLU 66 Ca -0.46 -0.03 -0.27 0.00 0.34 0.00 0.00 59.36 58.94 2jr5 h GLU 66 Cb 1.25 -0.11 -0.18 0.00 -0.10 0.00 0.00 28.75 29.61 2jr5 h GLU 66 CO 0.59 0.32 -0.72 0.54 -1.16 0.00 0.00 179.01 178.58 2jr5 s ASN 67 N -5.52 1.15 0.36 1.42 4.22 -1.26 -5.04 114.94 110.27 2jr5 s ASN 67 Ca -0.13 -0.78 0.27 0.00 -2.14 0.00 0.00 52.86 50.07 2jr5 s ASN 67 Cb 0.11 0.05 0.88 0.00 1.28 0.00 0.00 41.25 43.56 2jr5 s ASN 67 CO 0.72 -0.31 1.77 -0.07 -2.04 0.00 0.00 177.10 177.18 2jr5 h LEU 68 N 3.70 0.00 -0.42 3.54 3.38 -1.98 -3.04 115.31 120.49 2jr5 h LEU 68 Ca -0.36 0.00 0.05 0.00 0.09 0.00 0.00 57.88 57.65 2jr5 h LEU 68 Cb 1.19 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.89 2jr5 h LEU 68 CO 0.52 0.00 0.17 1.23 0.09 0.00 0.00 178.44 180.45 2jr5 h GLY 69 N 3.24 0.56 1.86 0.83 0.00 -1.99 0.25 103.07 107.81 2jr5 h GLY 69 Ca 0.00 -0.10 -0.13 0.00 0.00 0.00 0.00 47.33 47.10 2jr5 h GLY 69 CO 0.00 0.05 -0.56 1.41 0.00 0.00 0.00 176.54 177.44 2jr5 h LEU 70 N 0.35 0.17 -1.05 3.11 3.38 -1.93 -3.09 115.31 116.24 2jr5 h LEU 70 Ca 0.19 -0.09 -0.10 0.00 0.09 0.00 0.00 57.88 57.97 2jr5 h LEU 70 Cb 0.16 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 40.85 2jr5 h LEU 70 CO -0.18 0.69 -0.43 0.00 0.09 0.00 0.00 178.44 178.61 2jr5 h ALA 71 N 1.31 1.21 -0.03 1.53 0.00 -1.27 -2.68 119.26 119.33 2jr5 h ALA 71 Ca -0.00 -0.41 -0.01 0.00 0.00 0.00 0.00 54.91 54.49 2jr5 h ALA 71 Cb 1.02 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.73 2jr5 h ALA 71 CO 0.08 0.57 -0.04 0.00 0.00 0.00 0.00 179.25 179.86 2jr5 h ALA 72 N 1.49 1.88 -0.18 0.00 0.00 -0.45 0.14 119.26 122.13 2jr5 h ALA 72 Ca 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.84 2jr5 h ALA 72 Cb 0.80 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.56 2jr5 h ALA 72 CO 0.06 0.09 0.02 0.52 0.00 0.00 0.00 179.25 179.95 2jr5 h MET 73 N 0.05 0.30 -0.49 0.00 2.07 -1.58 -1.83 114.93 113.45 2jr5 h MET 73 Ca 0.01 -0.08 -0.09 0.00 -2.07 0.00 0.00 59.70 57.46 2jr5 h MET 73 Cb 0.10 -0.03 -0.02 0.00 -1.87 0.00 0.00 31.60 29.77 2jr5 h MET 73 CO 0.01 0.48 -0.07 0.28 1.07 0.00 0.00 176.91 178.68 2jr5 h VAL 74 N 0.09 1.26 -0.48 -2.22 2.07 -1.43 -2.83 116.25 112.70 2jr5 h VAL 74 Ca 0.05 -1.14 0.08 0.00 0.82 0.00 0.00 66.70 66.51 2jr5 h VAL 74 Cb 0.32 0.95 -0.06 0.00 -1.52 0.00 0.00 31.29 30.98 2jr5 h VAL 74 CO 0.00 0.40 0.13 -0.78 0.02 0.00 0.00 177.57 177.34 2jr5 h ASP 75 N 0.79 0.07 -0.03 0.57 1.82 -0.52 0.23 116.42 119.34 2jr5 h ASP 75 Ca 0.14 0.08 -0.10 0.00 -0.39 0.00 0.00 57.03 56.76 2jr5 h ASP 75 Cb 0.56 0.09 -0.01 0.00 0.68 0.00 0.00 39.33 40.65 2jr5 h ASP 75 CO 0.03 0.07 -0.26 0.11 -1.61 0.00 0.00 179.24 177.58 2jr5 h LYS 76 N 0.27 0.46 -0.09 0.28 1.57 -1.21 0.16 116.57 118.02 2jr5 h LYS 76 Ca 0.24 -0.17 -0.02 0.00 -1.87 0.00 0.00 60.65 58.83 2jr5 h LYS 76 Cb 0.29 -0.03 -0.00 0.00 0.08 0.00 0.00 32.23 32.57 2jr5 h LYS 76 CO -0.28 0.69 -0.01 0.82 -0.57 0.00 0.00 179.45 180.09 2jr5 h ILE 77 N 0.41 1.27 -0.58 1.86 2.04 -1.11 -2.75 117.51 118.64 2jr5 h ILE 77 Ca 0.06 -0.86 -0.03 0.00 1.00 0.00 0.00 64.86 65.03 2jr5 h ILE 77 Cb 0.67 1.67 -0.03 0.00 -0.74 0.00 0.00 36.82 38.39 2jr5 h ILE 77 CO 0.05 0.24 0.24 0.58 0.00 0.00 0.00 178.15 179.27 2jr5 h VAL 78 N -0.13 1.21 -0.83 1.67 2.07 -0.24 0.13 116.25 120.12 2jr5 h VAL 78 Ca 0.02 -0.63 0.03 0.00 0.82 0.00 0.00 66.70 66.95 2jr5 h VAL 78 Cb 0.39 0.50 -0.05 0.00 -1.52 0.00 0.00 31.29 30.61 2jr5 h VAL 78 CO 0.01 0.25 0.53 0.00 0.02 0.00 0.00 177.57 178.38 2jr5 h ALA 79 N 1.43 1.10 -0.14 1.67 0.00 -0.63 0.56 119.26 123.26 2jr5 h ALA 79 Ca 0.20 -0.03 -0.10 0.00 0.00 0.00 0.00 54.91 54.97 2jr5 h ALA 79 Cb 0.15 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 17.66 2jr5 h ALA 79 CO -0.02 0.36 -0.31 0.45 0.00 0.00 0.00 179.25 179.73 2jr5 h HIS 80 N 1.04 0.59 -0.48 0.00 -0.00 -1.09 -3.28 115.15 111.93 2jr5 h HIS 80 Ca 0.33 -0.22 -0.06 0.00 -0.00 0.00 0.00 60.37 60.42 2jr5 h HIS 80 Cb 0.02 -0.11 -0.02 0.00 -0.00 0.00 0.00 27.41 27.30 2jr5 h HIS 80 CO -0.02 0.94 0.04 -0.97 -0.00 0.00 0.00 177.93 177.92 2jr5 h ASN 81 N 0.07 0.73 -0.95 2.45 -1.24 -0.28 -2.77 115.58 113.58 2jr5 h ASN 81 Ca 0.00 -0.15 0.12 0.00 0.71 0.00 0.00 56.30 56.98 2jr5 h ASN 81 Cb 0.92 -0.19 -0.08 0.00 0.73 0.00 0.00 38.32 39.70 2jr5 h ASN 81 CO 0.07 0.77 0.60 0.25 -1.29 0.00 0.00 177.43 177.83 2jr5 h LEU 82 N 0.73 0.82 -0.72 0.34 5.85 0.06 0.32 115.31 122.72 2jr5 h LEU 82 Ca 0.15 0.04 -0.11 0.00 0.84 0.00 0.00 57.88 58.80 2jr5 h LEU 82 Cb 0.38 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 41.27 2jr5 h LEU 82 CO 0.01 0.44 -0.25 -1.28 -0.34 0.00 0.00 178.44 177.02 2jr5 h SER 83 N 0.88 0.73 0.41 1.25 0.87 -1.58 0.35 113.55 116.46 2jr5 h SER 83 Ca 0.47 -0.27 -0.12 0.00 -1.23 0.00 0.00 61.79 60.64 2jr5 h SER 83 Cb 0.55 -0.20 -0.01 0.00 -0.44 0.00 0.00 62.40 62.29 2jr5 h SER 83 CO -0.23 0.95 -0.52 0.11 -0.53 0.00 0.00 176.83 176.61 2jr5 h LYS 84 N 0.62 0.12 -0.28 2.24 1.57 -0.93 0.12 116.57 120.03 2jr5 h LYS 84 Ca 0.08 -0.07 -0.12 0.00 -1.87 0.00 0.00 60.65 58.67 2jr5 h LYS 84 Cb 0.74 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 33.05 2jr5 h LYS 84 CO 0.06 0.61 -0.34 0.28 -0.57 0.00 0.00 179.45 179.49 2jr5 h VAL 85 N 0.09 1.29 0.00 0.50 2.07 0.15 -0.74 116.25 119.62 2jr5 h VAL 85 Ca 0.00 -1.47 -0.22 0.00 0.82 0.00 0.00 66.70 65.83 2jr5 h VAL 85 Cb 0.95 1.44 -0.03 0.00 -1.52 0.00 0.00 31.29 32.13 2jr5 h VAL 85 CO 0.07 0.47 -1.10 0.08 0.02 0.00 0.00 177.57 177.12 2jr5 h ARG 86 N 0.52 0.01 0.23 1.57 0.11 -0.80 -3.02 114.38 113.00 2jr5 h ARG 86 Ca 0.06 -0.02 -0.01 0.00 0.10 0.00 0.00 59.98 60.11 2jr5 h ARG 86 Cb 0.83 0.01 -0.01 0.00 1.11 0.00 0.00 29.97 31.92 2jr5 h ARG 86 CO 0.07 0.95 -0.15 1.25 0.10 0.00 0.00 179.97 182.19 2jr5 h LEU 87 N 0.00 -0.37 -7.18 0.08 6.46 -0.57 -3.20 115.31 110.53 2jr5 h LEU 87 Ca -0.05 0.03 -0.76 0.00 -0.12 0.00 0.00 57.88 56.98 2jr5 h LEU 87 Cb 1.81 0.11 -0.31 0.00 -0.73 0.00 0.00 40.66 41.54 2jr5 h LEU 87 CO 0.13 -0.24 0.33 -0.62 -0.62 0.00 0.00 178.44 177.42 2jr5 n GLU 88 N -5.27 3.53 -2.37 1.25 1.02 -0.30 -4.97 120.64 113.53 2jr5 n GLU 88 Ca -0.09 -4.52 -0.43 0.00 -0.02 0.00 0.00 57.16 52.11 2jr5 n GLU 88 Cb 0.19 -2.48 0.00 0.00 -0.02 0.00 0.00 31.44 29.13 2jr5 n GLU 88 CO 0.00 0.00 0.00 1.58 1.18 0.00 0.00 177.13 179.89 2jr5 n HIS 89 N 1.99 4.36 -4.21 -0.32 -0.00 -1.14 -4.76 115.22 111.14 2jr5 n HIS 89 Ca 0.25 -2.90 -0.16 0.00 0.46 0.00 0.00 57.72 55.37 2jr5 n HIS 89 Cb 0.37 -2.59 -0.06 0.00 -0.12 0.00 0.00 29.99 27.58 2jr5 n HIS 89 CO 0.00 0.00 0.00 -2.39 0.46 0.00 0.00 176.34 174.41 2jr5 n HIS 90 N 7.63 -0.77 -1.71 1.57 1.44 -1.26 -5.10 115.22 117.01 2jr5 n HIS 90 Ca 0.49 -2.38 -0.42 0.00 -2.01 0.00 0.00 57.72 53.40 2jr5 n HIS 90 Cb 0.44 0.28 -0.03 0.00 0.12 0.00 0.00 29.99 30.80 2jr5 n HIS 90 CO 0.00 0.00 0.00 0.72 -2.81 0.00 0.00 176.34 174.25 2jr5 n HIS 91 N -0.54 2.69 -0.03 -1.40 8.25 -1.26 -4.87 115.22 118.06 2jr5 n HIS 91 Ca 0.06 -0.01 -0.01 0.00 -0.26 0.00 0.00 57.72 57.50 2jr5 n HIS 91 Cb 0.52 -2.69 -0.08 0.00 1.12 0.00 0.00 29.99 28.86 2jr5 n HIS 91 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 2jr5 n HIS 92 N 4.46 0.00 -2.76 4.41 -0.00 -1.26 -4.91 115.22 115.16 2jr5 n HIS 92 Ca 0.17 0.00 -0.42 0.00 -0.00 0.00 0.00 57.72 57.46 2jr5 n HIS 92 Cb 0.35 -0.42 -0.03 0.00 -0.00 0.00 0.00 29.99 29.89 2jr5 n HIS 92 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 2jr5 s HIS 93 N -2.44 3.30 0.00 4.41 5.65 -1.26 -5.31 115.29 119.65 2jr5 s HIS 93 Ca -0.05 1.28 0.00 0.00 0.25 0.00 0.00 55.06 56.54 2jr5 s HIS 93 Cb 0.04 -3.23 0.00 0.00 -1.18 0.00 0.00 32.58 28.22 2jr5 s HIS 93 CO 0.44 -0.48 0.31 1.58 -0.65 0.00 0.00 174.74 175.93