#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jr5 n TYR 2 N 0.00 -2.04 -4.10 2.03 9.36 -1.26 -5.04 117.16 116.10 2jr5 n TYR 2 Ca 0.00 1.13 -0.11 0.00 3.32 0.00 0.00 57.90 62.24 2jr5 n TYR 2 Cb 0.00 -1.86 -0.11 0.00 -0.63 0.00 0.00 39.34 36.74 2jr5 n TYR 2 CO 0.00 0.00 0.00 0.95 0.22 0.00 0.00 176.86 178.03 2jr5 s THR 3 N -3.72 0.51 0.45 2.97 -4.23 -1.26 -5.01 115.64 105.34 2jr5 s THR 3 Ca 0.00 -1.49 0.23 0.00 -1.18 0.00 0.00 61.69 59.25 2jr5 s THR 3 Cb 0.00 -1.11 0.26 0.00 1.34 0.00 0.00 72.50 72.99 2jr5 s THR 3 CO 0.00 -0.67 2.07 0.00 -0.54 0.00 0.00 174.62 175.47 2jr5 h ALA 4 N 3.73 1.45 -0.47 3.99 0.00 -1.99 -2.18 119.26 123.79 2jr5 h ALA 4 Ca -0.35 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.44 2jr5 h ALA 4 Cb 1.18 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.93 2jr5 h ALA 4 CO 0.54 0.16 0.27 1.49 0.00 0.00 0.00 179.25 181.70 2jr5 h GLU 5 N 0.00 0.65 -0.50 0.00 4.22 -2.00 -1.90 114.58 115.04 2jr5 h GLU 5 Ca -0.00 -0.07 -0.08 0.00 0.08 0.00 0.00 59.36 59.29 2jr5 h GLU 5 Cb 0.29 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 29.39 2jr5 h GLU 5 CO 0.02 0.50 -0.02 0.37 -2.18 0.00 0.00 179.01 177.70 2jr5 h GLN 6 N 0.62 0.86 -0.44 1.92 5.75 -1.82 -2.65 115.11 119.34 2jr5 h GLN 6 Ca 0.17 -0.25 0.00 0.00 -0.15 0.00 0.00 58.65 58.42 2jr5 h GLN 6 Cb 0.03 -0.09 -0.02 0.00 1.07 0.00 0.00 27.48 28.47 2jr5 h GLN 6 CO -0.03 0.87 0.29 0.87 -2.65 0.00 0.00 178.83 178.18 2jr5 h LYS 7 N 0.79 0.58 -0.53 1.69 1.57 -1.02 -1.75 116.57 117.91 2jr5 h LYS 7 Ca 0.15 -0.04 -0.05 0.00 -1.87 0.00 0.00 60.65 58.84 2jr5 h LYS 7 Cb 0.50 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 32.65 2jr5 h LYS 7 CO 0.02 0.39 0.11 0.00 -0.57 0.00 0.00 179.45 179.40 2jr5 h ALA 8 N 1.72 1.21 -0.54 3.86 0.00 -0.99 -1.87 119.26 122.65 2jr5 h ALA 8 Ca 0.16 -0.21 -0.05 0.00 0.00 0.00 0.00 54.91 54.82 2jr5 h ALA 8 Cb -0.07 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.48 2jr5 h ALA 8 CO -0.04 0.54 0.14 0.00 0.00 0.00 0.00 179.25 179.89 2jr5 h ARG 9 N 0.78 0.83 -0.38 0.00 3.08 -1.28 -2.44 114.38 114.97 2jr5 h ARG 9 Ca 0.17 -0.16 -0.04 0.00 0.07 0.00 0.00 59.98 60.02 2jr5 h ARG 9 Cb 0.31 -0.13 -0.02 0.00 0.08 0.00 0.00 29.97 30.21 2jr5 h ARG 9 CO 0.00 0.74 0.09 0.82 -1.07 0.00 0.00 179.97 180.55 2jr5 h ILE 10 N 0.80 1.23 -0.95 2.04 2.04 -1.22 -2.54 117.51 118.91 2jr5 h ILE 10 Ca 0.18 -0.78 0.09 0.00 1.00 0.00 0.00 64.86 65.35 2jr5 h ILE 10 Cb 0.28 1.01 -0.08 0.00 -0.74 0.00 0.00 36.82 37.30 2jr5 h ILE 10 CO -0.00 0.27 0.59 0.50 0.00 0.00 0.00 178.15 179.51 2jr5 h LYS 11 N 0.47 0.97 -0.00 2.37 1.63 -0.90 -0.18 116.57 120.93 2jr5 h LYS 11 Ca 0.12 -0.06 -0.14 0.00 -0.85 0.00 0.00 60.65 59.73 2jr5 h LYS 11 Cb 0.32 -0.22 -0.02 0.00 -0.60 0.00 0.00 32.23 31.71 2jr5 h LYS 11 CO 0.00 0.64 -0.64 -1.49 -3.45 0.00 0.00 179.45 174.52 2jr5 h TRP 12 N 1.00 0.03 0.10 1.91 4.06 -1.35 -3.34 115.95 118.35 2jr5 h TRP 12 Ca 0.45 -0.01 -0.29 0.00 2.06 0.00 0.00 58.89 61.09 2jr5 h TRP 12 Cb 0.35 -0.00 -0.01 0.00 -1.00 0.00 0.00 29.16 28.49 2jr5 h TRP 12 CO -0.02 0.65 -1.45 0.00 -3.56 0.00 0.00 178.44 174.06 2jr5 h ALA 13 N 1.35 0.28 0.00 1.49 0.00 -0.66 -3.30 119.26 118.42 2jr5 h ALA 13 Ca -0.01 -1.08 -0.03 0.00 0.00 0.00 0.00 54.91 53.79 2jr5 h ALA 13 Cb 1.13 0.21 -0.00 0.00 0.00 0.00 0.00 17.79 19.13 2jr5 h ALA 13 CO 0.08 1.15 -0.14 0.00 0.00 0.00 0.00 179.25 180.34 2jr5 s ARG 15 N -4.02 2.27 0.25 0.00 1.81 -1.24 -3.89 118.95 114.13 2jr5 s ARG 15 Ca -0.02 0.16 0.04 0.00 -1.72 0.00 0.00 55.73 54.19 2jr5 s ARG 15 Cb 0.12 -4.86 0.04 0.00 -0.45 0.00 0.00 34.95 29.80 2jr5 s ARG 15 CO 0.59 -3.58 0.29 0.54 -0.68 0.00 0.00 175.30 172.47 2jr5 n ARG 16 N 8.90 0.94 0.00 3.54 3.00 -1.26 -5.01 116.66 126.77 2jr5 n ARG 16 Ca 0.39 -1.44 0.15 0.00 -0.01 0.00 0.00 57.85 56.94 2jr5 n ARG 16 Cb 0.47 -0.01 0.77 0.00 0.00 0.00 0.00 32.46 33.69 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 1.93 -1.20 3.27 -0.13 0.00 -1.26 -4.70 105.19 103.10 2jr5 n GLY 17 Ca 0.04 -0.17 -0.32 0.00 0.00 0.00 0.00 46.02 45.58 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 -2.49 2.84 0.37 1.61 0.23 -1.26 -5.02 119.30 115.59 2jr5 s MET 18 Ca 0.31 -0.86 0.20 0.00 -1.03 0.00 0.00 55.69 54.31 2jr5 s MET 18 Cb 0.20 -2.29 0.58 0.00 -1.53 0.00 0.00 34.83 31.80 2jr5 s MET 18 CO 0.45 0.30 1.68 -0.07 -2.03 0.00 0.00 175.02 175.35 2jr5 h LEU 19 N 6.35 0.00 -0.88 0.18 3.38 -1.98 -3.25 115.31 119.11 2jr5 h LEU 19 Ca -0.27 0.00 0.08 0.00 0.09 0.00 0.00 57.88 57.78 2jr5 h LEU 19 Cb 1.20 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 41.88 2jr5 h LEU 19 CO 0.48 0.35 0.53 -0.33 0.09 0.00 0.00 178.44 179.56 2jr5 h GLU 20 N 0.00 0.89 -0.05 1.13 3.07 -1.97 0.98 114.58 118.62 2jr5 h GLU 20 Ca -0.00 -0.05 -0.09 0.00 -0.50 0.00 0.00 59.36 58.72 2jr5 h GLU 20 Cb 0.98 -0.20 0.00 0.00 -0.84 0.00 0.00 28.75 28.70 2jr5 h GLU 20 CO 0.05 0.59 -0.31 -0.07 -1.40 0.00 0.00 179.01 177.86 2jr5 h LEU 21 N 0.92 0.36 -0.96 1.33 3.38 -1.91 -3.07 115.31 115.36 2jr5 h LEU 21 Ca 0.41 -0.67 -0.02 0.00 0.09 0.00 0.00 57.88 57.68 2jr5 h LEU 21 Cb 0.29 -0.11 -0.04 0.00 0.09 0.00 0.00 40.66 40.90 2jr5 h LEU 21 CO -0.22 0.98 0.46 -0.78 0.09 0.00 0.00 178.44 178.97 2jr5 h ASP 22 N -0.23 1.07 1.42 -0.43 3.58 -1.55 -2.31 116.42 117.97 2jr5 h ASP 22 Ca -0.02 -0.10 -0.00 0.00 0.42 0.00 0.00 57.03 57.32 2jr5 h ASP 22 Cb 0.98 -0.27 -0.00 0.00 1.72 0.00 0.00 39.33 41.76 2jr5 h ASP 22 CO 0.06 0.87 -0.02 1.62 -2.88 0.00 0.00 179.24 178.89 2jr5 h VAL 23 N 1.20 0.04 -0.74 2.25 3.04 -0.89 -0.64 116.25 120.51 2jr5 h VAL 23 Ca 0.30 -0.76 0.00 0.00 -1.01 0.00 0.00 66.70 65.22 2jr5 h VAL 23 Cb 0.04 1.74 0.00 0.00 -2.01 0.00 0.00 31.29 31.06 2jr5 h VAL 23 CO -0.05 0.02 0.00 1.33 -1.01 0.00 0.00 177.57 177.86 2jr5 n VAL 24 N -3.11 1.06 0.00 1.51 0.24 -0.90 -4.40 118.33 112.73 2jr5 n VAL 24 Ca 0.02 -1.01 0.00 0.00 -2.04 0.00 0.00 64.34 61.31 2jr5 n VAL 24 Cb 0.41 0.47 0.00 0.00 -1.47 0.00 0.00 33.84 33.25 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 1.65 0.00 0.10 1.34 5.41 -0.99 -4.48 119.36 122.39 2jr5 n ILE 25 Ca 0.25 0.00 -0.13 0.00 1.00 0.00 0.00 62.75 63.87 2jr5 n ILE 25 Cb 0.65 -1.39 -0.06 0.00 -0.71 0.00 0.00 39.64 38.13 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 0.00 -0.53 0.00 0.38 4.05 -1.33 0.06 114.93 117.55 2jr5 h MET 26 Ca 0.00 0.04 -0.04 0.00 -0.28 0.00 0.00 59.70 59.42 2jr5 h MET 26 Cb 0.98 0.12 -0.01 0.00 -0.80 0.00 0.00 31.60 31.89 2jr5 h MET 26 CO 0.00 -0.36 -1.07 -1.00 0.23 0.00 0.00 176.91 174.72 2jr5 h PRO 27 N -0.55 0.00 -0.27 0.39 0.13 -1.82 -3.36 132.00 126.51 2jr5 h PRO 27 Ca 0.04 0.00 -0.14 0.00 -0.87 0.00 0.00 66.00 65.02 2jr5 h PRO 27 Cb 0.60 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.72 2jr5 h PRO 27 CO -0.23 0.06 -0.42 0.35 -0.23 0.00 0.00 178.00 177.54 2jr5 h PHE 28 N 0.00 0.80 -0.58 1.56 3.57 -1.74 -2.71 116.94 117.84 2jr5 h PHE 28 Ca -0.03 -0.24 0.04 0.00 3.53 0.00 0.00 57.97 61.27 2jr5 h PHE 28 Cb 1.13 -0.17 -0.03 0.00 2.79 0.00 0.00 35.95 39.66 2jr5 h PHE 28 CO 0.00 0.97 0.38 0.35 -2.23 0.00 0.00 178.31 177.78 2jr5 h PHE 29 N 0.54 0.60 -0.90 0.41 3.57 -1.13 0.37 116.94 120.41 2jr5 h PHE 29 Ca 0.04 0.02 0.06 0.00 3.53 0.00 0.00 57.97 61.62 2jr5 h PHE 29 Cb 0.95 -0.20 -0.06 0.00 2.79 0.00 0.00 35.95 39.43 2jr5 h PHE 29 CO 0.04 0.34 0.59 0.93 -2.23 0.00 0.00 178.31 177.99 2jr5 h GLU 30 N 0.62 1.02 0.04 1.11 5.08 -1.66 0.17 114.58 120.95 2jr5 h GLU 30 Ca 0.24 -0.06 -0.16 0.00 -1.00 0.00 0.00 59.36 58.38 2jr5 h GLU 30 Cb 0.17 -0.23 -0.01 0.00 0.50 0.00 0.00 28.75 29.18 2jr5 h GLU 30 CO -0.07 0.67 -0.85 0.93 -1.00 0.00 0.00 179.01 178.70 2jr5 h GLU 31 N 1.05 0.08 0.00 2.33 5.08 -1.28 -3.39 114.58 118.45 2jr5 h GLU 31 Ca 0.38 -0.13 -0.03 0.00 -1.00 0.00 0.00 59.36 58.58 2jr5 h GLU 31 Cb 0.16 0.05 -0.00 0.00 0.50 0.00 0.00 28.75 29.46 2jr5 h GLU 31 CO -0.14 1.06 -0.15 0.00 -1.00 0.00 0.00 179.01 178.78 2jr5 h PHE 33 N 0.00 0.65 0.00 0.00 3.57 -0.86 0.29 116.94 120.59 2jr5 h PHE 33 Ca -0.00 0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.48 2jr5 h PHE 33 Cb 0.71 -0.21 -0.01 0.00 2.79 0.00 0.00 35.95 39.24 2jr5 h PHE 33 CO 0.00 0.26 -0.19 0.22 -2.23 0.00 0.00 178.31 176.37 2jr5 h ASP 34 N 0.57 0.00 -0.01 0.41 3.58 -1.74 -2.71 116.42 116.52 2jr5 h ASP 34 Ca 0.39 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.84 2jr5 h ASP 34 Cb 0.71 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.76 2jr5 h ASP 34 CO -0.15 0.19 -0.48 -0.24 -2.88 0.00 0.00 179.24 175.69 2jr5 n SER 35 N -4.00 1.76 -4.60 2.28 2.88 0.74 -4.91 113.62 107.78 2jr5 n SER 35 Ca -0.02 -1.38 -0.35 0.00 -1.33 0.00 0.00 58.87 55.79 2jr5 n SER 35 Cb 0.27 0.54 -0.10 0.00 -0.75 0.00 0.00 64.21 64.17 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 -2.37 3.80 0.52 2.46 1.43 0.29 -5.10 118.68 119.71 2jr5 s LEU 36 Ca 0.15 0.03 -0.02 0.00 -1.03 0.00 0.00 54.13 53.25 2jr5 s LEU 36 Cb 0.16 -1.99 0.00 0.00 0.03 0.00 0.00 46.19 44.40 2jr5 s LEU 36 CO 0.54 0.11 0.78 0.42 0.23 0.00 0.00 176.35 178.43 2jr5 s THR 37 N 0.78 3.78 0.23 5.49 -4.23 -1.26 -4.88 115.64 115.56 2jr5 s THR 37 Ca 0.04 -0.27 -0.07 0.00 -1.18 0.00 0.00 61.69 60.21 2jr5 s THR 37 Cb -0.13 -3.45 0.18 0.00 1.34 0.00 0.00 72.50 70.44 2jr5 s THR 37 CO 0.02 -0.38 1.82 -0.33 -0.54 0.00 0.00 174.62 175.21 2jr5 h GLU 38 N 0.12 0.77 -0.83 3.99 4.39 -1.97 0.30 114.58 121.34 2jr5 h GLU 38 Ca -0.46 -0.05 0.05 0.00 0.34 0.00 0.00 59.36 59.25 2jr5 h GLU 38 Cb 1.26 -0.17 -0.06 0.00 -0.10 0.00 0.00 28.75 29.68 2jr5 h GLU 38 CO 0.59 0.51 0.52 1.03 -1.16 0.00 0.00 179.01 180.49 2jr5 h SER 39 N 0.79 0.82 -0.30 1.42 0.87 -2.00 0.42 113.55 115.58 2jr5 h SER 39 Ca 0.34 0.01 -0.16 0.00 -1.23 0.00 0.00 61.79 60.75 2jr5 h SER 39 Cb 0.22 -0.16 -0.00 0.00 -0.44 0.00 0.00 62.40 62.02 2jr5 h SER 39 CO -0.19 0.54 -0.45 -0.33 -0.53 0.00 0.00 176.83 175.86 2jr5 h GLU 40 N 0.96 0.83 -0.37 2.24 5.08 -1.64 -3.22 114.58 118.46 2jr5 h GLU 40 Ca 0.35 -0.49 -0.07 0.00 -1.00 0.00 0.00 59.36 58.15 2jr5 h GLU 40 Cb 0.13 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.40 2jr5 h GLU 40 CO -0.16 1.13 -0.06 1.96 -1.00 0.00 0.00 179.01 180.88 2jr5 h GLN 41 N 0.60 0.62 -0.31 2.33 4.20 0.36 -1.55 115.11 121.36 2jr5 h GLN 41 Ca 0.03 -0.17 -0.00 0.00 0.06 0.00 0.00 58.65 58.57 2jr5 h GLN 41 Cb 1.05 -0.07 -0.01 0.00 0.30 0.00 0.00 27.48 28.74 2jr5 h GLN 41 CO 0.10 0.68 0.18 0.22 -0.67 0.00 0.00 178.83 179.35 2jr5 h ASP 42 N 0.58 0.38 0.29 1.46 3.58 -0.21 0.23 116.42 122.73 2jr5 h ASP 42 Ca 0.11 -0.06 -0.11 0.00 0.42 0.00 0.00 57.03 57.39 2jr5 h ASP 42 Cb 0.46 -0.10 -0.01 0.00 1.72 0.00 0.00 39.33 41.40 2jr5 h ASP 42 CO 0.02 0.33 -0.45 -0.78 -2.88 0.00 0.00 179.24 175.48 2jr5 h ASP 43 N 0.40 0.21 -0.04 2.28 3.58 -1.52 0.15 116.42 121.48 2jr5 h ASP 43 Ca 0.11 -0.10 -0.01 0.00 0.42 0.00 0.00 57.03 57.46 2jr5 h ASP 43 Cb 0.02 -0.06 -0.00 0.00 1.72 0.00 0.00 39.33 41.01 2jr5 h ASP 43 CO -0.02 0.64 -0.00 0.15 -2.88 0.00 0.00 179.24 177.13 2jr5 h PHE 44 N 0.17 0.08 -0.45 0.28 3.57 -0.82 -2.24 116.94 117.52 2jr5 h PHE 44 Ca 0.01 -0.01 -0.07 0.00 3.53 0.00 0.00 57.97 61.42 2jr5 h PHE 44 Cb 0.87 -0.02 -0.02 0.00 2.79 0.00 0.00 35.95 39.57 2jr5 h PHE 44 CO 0.01 0.38 -0.02 0.28 -2.23 0.00 0.00 178.31 176.73 2jr5 h VAL 45 N -0.25 1.24 -0.91 1.41 2.07 -0.37 -2.18 116.25 117.26 2jr5 h VAL 45 Ca 0.01 -1.01 0.03 0.00 0.82 0.00 0.00 66.70 66.55 2jr5 h VAL 45 Cb 0.35 0.92 -0.05 0.00 -1.52 0.00 0.00 31.29 30.99 2jr5 h VAL 45 CO 0.00 0.35 0.60 0.00 0.02 0.00 0.00 177.57 178.54 2jr5 h ALA 46 N 1.28 1.41 -0.46 1.67 0.00 -0.92 -2.28 119.26 119.96 2jr5 h ALA 46 Ca 0.14 -0.05 -0.11 0.00 0.00 0.00 0.00 54.91 54.89 2jr5 h ALA 46 Cb 0.46 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 2jr5 h ALA 46 CO 0.02 0.51 -0.17 1.25 0.00 0.00 0.00 179.25 180.86 2jr5 h LEU 47 N 1.15 0.90 -2.62 0.00 5.85 -0.81 -3.28 115.31 116.50 2jr5 h LEU 47 Ca 0.36 -0.31 -0.00 0.00 0.84 0.00 0.00 57.88 58.77 2jr5 h LEU 47 Cb -0.01 -0.24 -0.00 0.00 0.37 0.00 0.00 40.66 40.78 2jr5 h LEU 47 CO -0.10 1.05 -0.01 -0.07 -0.34 0.00 0.00 178.44 178.97 2jr5 h LEU 48 N 0.78 0.00 -0.49 2.25 3.38 -0.84 1.00 115.31 121.40 2jr5 h LEU 48 Ca 0.12 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.09 2jr5 h LEU 48 Cb 0.70 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.45 2jr5 h LEU 48 CO 0.05 0.01 0.00 -0.62 0.09 0.00 0.00 178.44 177.97 2jr5 n GLU 49 N -3.54 0.22 -0.17 1.13 1.02 -1.24 -4.77 120.64 113.30 2jr5 n GLU 49 Ca -0.03 0.36 0.00 0.00 -0.02 0.00 0.00 57.16 57.47 2jr5 n GLU 49 Cb 0.09 -1.86 0.00 0.00 -0.02 0.00 0.00 31.44 29.65 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 -2.26 1.66 -4.90 1.62 7.64 0.34 -5.16 113.62 112.56 2jr5 n SER 50 Ca 0.03 -0.09 -0.25 0.00 1.01 0.00 0.00 58.87 59.57 2jr5 n SER 50 Cb 0.30 0.00 -0.01 0.00 -1.01 0.00 0.00 64.21 63.49 2jr5 n SER 50 CO 0.00 0.00 0.00 -1.81 -3.01 0.00 0.00 175.04 170.22 2jr5 s ASP 51 N 0.50 4.71 -0.56 6.43 1.01 -1.26 -5.03 116.67 122.47 2jr5 s ASP 51 Ca 0.00 -1.15 0.06 0.00 0.71 0.00 0.00 52.55 52.17 2jr5 s ASP 51 Cb 0.00 0.26 0.31 0.00 1.01 0.00 0.00 42.92 44.49 2jr5 s ASP 51 CO 0.00 -1.05 0.84 -0.90 0.21 0.00 0.00 175.17 174.27 2jr5 n ASP 52 N -1.76 3.59 0.16 0.27 5.68 -1.26 -4.93 116.55 118.29 2jr5 n ASP 52 Ca 0.00 -3.48 -0.14 0.00 -0.50 0.00 0.00 54.79 50.68 2jr5 n ASP 52 Cb 0.64 -0.61 -0.08 0.00 -1.14 0.00 0.00 41.12 39.93 2jr5 n ASP 52 CO 0.00 0.00 0.00 -0.65 -1.33 0.00 0.00 177.20 175.22 2jr5 h PRO 53 N 3.42 -0.34 -0.17 0.11 0.11 -1.99 0.39 132.00 133.53 2jr5 h PRO 53 Ca 0.14 0.02 -0.12 0.00 0.11 0.00 0.00 66.00 66.16 2jr5 h PRO 53 Cb 0.63 0.08 -0.01 0.00 0.11 0.00 0.00 31.00 31.80 2jr5 h PRO 53 CO 0.77 -0.13 -0.41 -0.44 -0.21 0.00 0.00 178.00 177.57 2jr5 h ASP 54 N -0.49 0.42 -0.17 -2.05 3.32 -1.92 -2.85 116.42 112.68 2jr5 h ASP 54 Ca -0.04 -0.18 -0.17 0.00 0.02 0.00 0.00 57.03 56.66 2jr5 h ASP 54 Cb 0.37 -0.12 -0.00 0.00 0.22 0.00 0.00 39.33 39.80 2jr5 h ASP 54 CO 0.06 0.79 -0.52 -0.07 -1.72 0.00 0.00 179.24 177.78 2jr5 h LEU 55 N 0.33 0.83 -1.29 1.55 3.38 -1.81 -2.44 115.31 115.85 2jr5 h LEU 55 Ca 0.03 -0.43 0.07 0.00 0.09 0.00 0.00 57.88 57.64 2jr5 h LEU 55 Cb 0.87 -0.24 -0.05 0.00 0.09 0.00 0.00 40.66 41.33 2jr5 h LEU 55 CO 0.07 1.19 0.52 0.15 0.09 0.00 0.00 178.44 180.46 2jr5 h PHE 56 N 0.58 0.87 0.00 1.13 3.57 -0.11 -0.32 116.94 122.66 2jr5 h PHE 56 Ca 0.02 0.02 -0.06 0.00 3.53 0.00 0.00 57.97 61.48 2jr5 h PHE 56 Cb 1.09 -0.28 -0.01 0.00 2.79 0.00 0.00 35.95 39.54 2jr5 h PHE 56 CO 0.06 0.45 -0.31 0.00 -2.23 0.00 0.00 178.31 176.28 2jr5 h ALA 57 N 1.57 1.14 -0.33 2.41 0.00 -1.22 -2.15 119.26 120.69 2jr5 h ALA 57 Ca 0.35 -0.28 -0.10 0.00 0.00 0.00 0.00 54.91 54.88 2jr5 h ALA 57 Cb 0.26 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 2jr5 h ALA 57 CO -0.12 0.39 -0.21 -1.49 0.00 0.00 0.00 179.25 177.82 2jr5 h TRP 58 N 0.00 0.70 -0.08 0.00 4.06 -0.63 0.46 115.95 120.46 2jr5 h TRP 58 Ca -0.00 -0.14 -0.08 0.00 2.06 0.00 0.00 58.89 60.72 2jr5 h TRP 58 Cb 0.71 -0.17 -0.01 0.00 -1.00 0.00 0.00 29.16 28.69 2jr5 h TRP 58 CO 0.00 0.79 -0.31 0.28 -3.56 0.00 0.00 178.44 175.64 2jr5 h VAL 59 N 0.56 1.25 0.00 1.49 2.07 -0.98 -2.36 116.25 118.28 2jr5 h VAL 59 Ca 0.09 -1.19 0.00 0.00 0.82 0.00 0.00 66.70 66.41 2jr5 h VAL 59 Cb 0.66 1.53 0.00 0.00 -1.52 0.00 0.00 31.29 31.96 2jr5 h VAL 59 CO 0.05 0.35 -0.51 0.23 0.02 0.00 0.00 177.57 177.71 2jr5 n MET 60 N -4.13 0.08 -1.96 1.57 2.81 -0.94 -4.97 117.12 109.58 2jr5 n MET 60 Ca -0.01 0.02 0.00 0.00 -1.81 0.00 0.00 57.70 55.90 2jr5 n MET 60 Cb 0.38 -1.55 0.00 0.00 -0.71 0.00 0.00 33.22 31.35 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 1.46 0.63 2.56 3.03 0.00 0.44 -5.00 105.19 108.31 2jr5 n GLY 61 Ca 0.05 -0.50 -0.04 0.00 0.00 0.00 0.00 46.02 45.53 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 -1.38 -1.39 -4.75 1.61 -0.00 0.13 -5.00 115.22 104.45 2jr5 n HIS 62 Ca 0.00 -1.25 -0.32 0.00 -0.00 0.00 0.00 57.72 56.15 2jr5 n HIS 62 Cb 0.45 1.34 -0.07 0.00 -0.00 0.00 0.00 29.99 31.71 2jr5 n HIS 62 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.34 176.75 2jr5 n GLY 63 N -0.64 3.54 2.69 1.57 0.00 -1.09 -4.73 105.19 106.54 2jr5 n GLY 63 Ca -0.14 -2.36 -0.19 0.00 0.00 0.00 0.00 46.02 43.33 2jr5 n GLY 63 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 2jr5 s ARG 64 N -3.83 -0.07 -0.20 1.61 1.70 -1.26 -4.86 118.95 112.05 2jr5 s ARG 64 Ca 0.01 0.33 -0.04 0.00 -0.47 0.00 0.00 55.73 55.56 2jr5 s ARG 64 Cb 0.00 -0.45 0.08 0.00 -0.57 0.00 0.00 34.95 34.02 2jr5 s ARG 64 CO 0.01 -0.29 0.16 0.00 -1.08 0.00 0.00 175.30 174.10 2jr5 h GLU 66 N 8.36 0.21 -5.50 0.00 4.39 -2.02 -3.40 114.58 116.61 2jr5 h GLU 66 Ca -0.16 -0.35 -0.63 0.00 0.34 0.00 0.00 59.36 58.55 2jr5 h GLU 66 Cb 1.13 0.13 -0.14 0.00 -0.10 0.00 0.00 28.75 29.77 2jr5 h GLU 66 CO 0.30 1.17 0.75 0.54 -1.16 0.00 0.00 179.01 180.61 2jr5 s ASN 67 N -7.04 6.31 0.00 1.42 4.22 -1.26 -4.85 114.94 113.73 2jr5 s ASN 67 Ca -0.03 -1.22 0.11 0.00 -2.14 0.00 0.00 52.86 49.58 2jr5 s ASN 67 Cb 0.08 -2.44 0.53 0.00 1.28 0.00 0.00 41.25 40.70 2jr5 s ASN 67 CO 0.87 -1.40 1.27 0.18 -2.04 0.00 0.00 177.10 175.98 2jr5 n LEU 68 N 7.72 0.00 -0.28 3.54 4.77 -1.26 -1.21 117.00 130.27 2jr5 n LEU 68 Ca 0.07 0.34 -0.05 0.00 -0.03 0.00 0.00 56.01 56.34 2jr5 n LEU 68 Cb 0.47 -0.34 0.07 0.00 -2.33 0.00 0.00 43.42 41.29 2jr5 n LEU 68 CO 0.62 -0.22 1.13 1.23 -1.33 0.00 0.00 177.39 178.83 2jr5 h GLY 69 N 1.83 1.15 0.51 -0.72 0.00 -1.96 0.31 103.07 104.19 2jr5 h GLY 69 Ca 0.00 -0.51 -0.02 0.00 0.00 0.00 0.00 47.33 46.79 2jr5 h GLY 69 CO 0.00 0.49 -0.07 1.41 0.00 0.00 0.00 176.54 178.37 2jr5 h LEU 70 N 1.07 0.12 -2.17 3.11 3.38 -1.54 -3.25 115.31 116.03 2jr5 h LEU 70 Ca 0.27 -0.58 -0.01 0.00 0.09 0.00 0.00 57.88 57.66 2jr5 h LEU 70 Cb 0.02 -0.03 -0.00 0.00 0.09 0.00 0.00 40.66 40.73 2jr5 h LEU 70 CO -0.05 0.68 -0.03 0.00 0.09 0.00 0.00 178.44 179.13 2jr5 h ALA 71 N 0.45 1.70 0.02 1.53 0.00 -1.44 -2.53 119.26 118.99 2jr5 h ALA 71 Ca 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.89 2jr5 h ALA 71 Cb 0.66 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 2jr5 h ALA 71 CO 0.02 0.03 -0.04 0.00 0.00 0.00 0.00 179.25 179.27 2jr5 h ALA 72 N 1.97 -0.05 0.00 0.00 0.00 -0.42 0.15 119.26 120.92 2jr5 h ALA 72 Ca -0.00 -0.00 -0.12 0.00 0.00 0.00 0.00 54.91 54.79 2jr5 h ALA 72 Cb 0.06 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 2jr5 h ALA 72 CO 0.00 -0.54 -0.57 0.00 0.00 0.00 0.00 179.25 178.15 2jr5 h MET 73 N -0.07 0.00 -0.32 0.00 -0.00 -1.56 -2.14 114.93 110.83 2jr5 h MET 73 Ca 0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 59.70 59.68 2jr5 h MET 73 Cb 0.08 0.00 -0.01 0.00 -0.00 0.00 0.00 31.60 31.67 2jr5 h MET 73 CO -0.02 0.57 0.11 0.28 -0.00 0.00 0.00 176.91 177.84 2jr5 h VAL 74 N 0.00 1.20 -0.86 -0.10 2.07 -1.13 -0.96 116.25 116.47 2jr5 h VAL 74 Ca -0.01 -0.64 0.06 0.00 0.82 0.00 0.00 66.70 66.94 2jr5 h VAL 74 Cb 1.04 1.02 -0.06 0.00 -1.52 0.00 0.00 31.29 31.77 2jr5 h VAL 74 CO 0.07 0.22 0.54 -0.78 0.02 0.00 0.00 177.57 177.64 2jr5 h ASP 75 N 0.36 0.84 -0.08 0.57 3.58 -0.42 0.24 116.42 121.52 2jr5 h ASP 75 Ca 0.10 0.02 -0.07 0.00 0.42 0.00 0.00 57.03 57.50 2jr5 h ASP 75 Cb 0.23 -0.16 -0.01 0.00 1.72 0.00 0.00 39.33 41.11 2jr5 h ASP 75 CO -0.00 0.54 -0.16 0.11 -2.88 0.00 0.00 179.24 176.85 2jr5 h LYS 76 N 0.98 0.44 -0.08 0.28 1.57 -1.08 -0.71 116.57 117.97 2jr5 h LYS 76 Ca 0.38 -0.13 -0.03 0.00 -1.87 0.00 0.00 60.65 59.00 2jr5 h LYS 76 Cb 0.17 -0.04 -0.00 0.00 0.08 0.00 0.00 32.23 32.43 2jr5 h LYS 76 CO -0.17 0.59 -0.06 0.82 -0.57 0.00 0.00 179.45 180.06 2jr5 h ILE 77 N 0.40 1.35 -0.95 1.86 2.04 0.08 -3.26 117.51 119.03 2jr5 h ILE 77 Ca 0.07 -1.15 0.03 0.00 1.00 0.00 0.00 64.86 64.82 2jr5 h ILE 77 Cb 0.52 1.94 -0.05 0.00 -0.74 0.00 0.00 36.82 38.48 2jr5 h ILE 77 CO 0.03 0.32 0.63 0.58 0.00 0.00 0.00 178.15 179.71 2jr5 h VAL 78 N -0.22 1.18 -0.92 1.67 2.07 -0.23 -1.67 116.25 118.12 2jr5 h VAL 78 Ca 0.02 -0.42 0.08 0.00 0.82 0.00 0.00 66.70 67.20 2jr5 h VAL 78 Cb 0.54 -0.14 -0.06 0.00 -1.52 0.00 0.00 31.29 30.10 2jr5 h VAL 78 CO 0.02 0.22 0.60 0.00 0.02 0.00 0.00 177.57 178.42 2jr5 h ALA 79 N 1.44 1.54 -0.12 1.67 0.00 -1.19 0.18 119.26 122.78 2jr5 h ALA 79 Ca 0.37 -0.01 -0.18 0.00 0.00 0.00 0.00 54.91 55.09 2jr5 h ALA 79 Cb -0.02 -0.25 -0.00 0.00 0.00 0.00 0.00 17.79 17.52 2jr5 h ALA 79 CO -0.11 0.29 -0.66 1.25 0.00 0.00 0.00 179.25 180.02 2jr5 h HIS 80 N 0.99 0.62 -0.26 0.00 6.17 -1.37 -3.18 115.15 118.13 2jr5 h HIS 80 Ca 0.41 -0.25 -0.12 0.00 0.71 0.00 0.00 60.37 61.12 2jr5 h HIS 80 Cb 0.30 -0.10 -0.01 0.00 2.52 0.00 0.00 27.41 30.11 2jr5 h HIS 80 CO -0.00 1.00 -0.35 -0.97 0.71 0.00 0.00 177.93 178.32 2jr5 h ASN 81 N 0.34 0.58 -0.66 3.26 -1.24 -0.53 -3.16 115.58 114.19 2jr5 h ASN 81 Ca -0.02 -0.24 0.12 0.00 0.71 0.00 0.00 56.30 56.87 2jr5 h ASN 81 Cb 1.23 -0.16 -0.04 0.00 0.73 0.00 0.00 38.32 40.07 2jr5 h ASN 81 CO 0.12 0.89 0.44 -0.07 -1.29 0.00 0.00 177.43 177.52 2jr5 h LEU 82 N 0.47 0.36 -0.58 0.34 3.38 -0.69 -0.16 115.31 118.43 2jr5 h LEU 82 Ca 0.05 0.01 -0.15 0.00 0.09 0.00 0.00 57.88 57.88 2jr5 h LEU 82 Cb 0.84 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.51 2jr5 h LEU 82 CO 0.07 0.21 -0.70 0.77 0.09 0.00 0.00 178.44 178.88 2jr5 h SER 83 N 0.40 0.10 -0.47 -0.43 4.64 -1.65 -0.72 113.55 115.42 2jr5 h SER 83 Ca 0.31 -0.07 -0.07 0.00 -0.47 0.00 0.00 61.79 61.49 2jr5 h SER 83 Cb 0.68 -0.03 -0.02 0.00 -0.31 0.00 0.00 62.40 62.72 2jr5 h SER 83 CO -0.09 0.77 0.03 0.50 -0.87 0.00 0.00 176.83 177.17 2jr5 h LYS 84 N 0.06 0.80 -0.43 4.77 3.64 -1.17 -1.26 116.57 122.98 2jr5 h LYS 84 Ca -0.01 -0.24 -0.06 0.00 -1.27 0.00 0.00 60.65 59.06 2jr5 h LYS 84 Cb 1.24 -0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 32.96 2jr5 h LYS 84 CO 0.10 0.84 0.02 0.28 -2.27 0.00 0.00 179.45 178.42 2jr5 h VAL 85 N 0.66 1.26 0.00 2.00 2.07 -0.95 -1.75 116.25 119.54 2jr5 h VAL 85 Ca 0.14 -0.99 -0.07 0.00 0.82 0.00 0.00 66.70 66.59 2jr5 h VAL 85 Cb 0.46 1.05 -0.01 0.00 -1.52 0.00 0.00 31.29 31.27 2jr5 h VAL 85 CO 0.02 0.34 -0.32 0.08 0.02 0.00 0.00 177.57 177.71 2jr5 h ARG 86 N 0.60 0.00 0.00 1.57 0.11 -1.13 -1.33 114.38 114.20 2jr5 h ARG 86 Ca 0.13 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.21 2jr5 h ARG 86 Cb 0.46 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.54 2jr5 h ARG 86 CO 0.02 0.32 0.00 -0.11 0.10 0.00 0.00 179.97 180.30 2jr5 n LEU 87 N -3.42 1.43 -0.13 0.08 0.00 -0.48 -4.70 117.00 109.78 2jr5 n LEU 87 Ca 0.00 0.30 0.07 0.00 0.00 0.00 0.00 56.01 56.38 2jr5 n LEU 87 Cb 0.50 -0.22 0.10 0.00 0.00 0.00 0.00 43.42 43.80 2jr5 n LEU 87 CO 0.36 -0.22 0.51 -0.62 0.00 0.00 0.00 177.39 177.41 2jr5 n GLU 88 N -1.16 1.20 0.00 1.96 1.02 -0.70 -5.09 120.64 117.87 2jr5 n GLU 88 Ca 0.00 -2.18 0.00 0.00 -0.02 0.00 0.00 57.16 54.96 2jr5 n GLU 88 Cb 0.00 -1.27 0.00 0.00 -0.02 0.00 0.00 31.44 30.15 2jr5 n GLU 88 CO 0.00 0.00 0.00 0.72 1.18 0.00 0.00 177.13 179.03 2jr5 n HIS 89 N -1.09 -0.65 -4.10 -0.32 8.25 -0.50 -4.98 115.22 111.83 2jr5 n HIS 89 Ca 0.12 0.00 -0.10 0.00 -0.26 0.00 0.00 57.72 57.47 2jr5 n HIS 89 Cb 0.61 0.10 -0.08 0.00 1.12 0.00 0.00 29.99 31.74 2jr5 n HIS 89 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 2jr5 s HIS 90 N 0.00 0.77 -0.13 4.41 -3.43 -1.26 -4.06 115.29 111.59 2jr5 s HIS 90 Ca 0.00 -1.09 -0.00 0.00 -0.80 0.00 0.00 55.06 53.17 2jr5 s HIS 90 Cb 0.00 -0.29 0.03 0.00 -1.43 0.00 0.00 32.58 30.88 2jr5 s HIS 90 CO 0.00 -0.69 -0.09 -1.01 -2.00 0.00 0.00 174.74 170.95 2jr5 s HIS 91 N -4.06 1.69 0.00 0.38 3.76 -1.26 -4.82 115.29 110.98 2jr5 s HIS 91 Ca 0.28 -0.90 0.00 0.00 -0.15 0.00 0.00 55.06 54.28 2jr5 s HIS 91 Cb 0.05 -1.34 0.00 0.00 1.11 0.00 0.00 32.58 32.40 2jr5 s HIS 91 CO 0.06 -0.57 0.00 1.58 -0.85 0.00 0.00 174.74 174.97 2jr5 n HIS 92 N 4.89 0.00 -3.70 1.40 -0.00 -1.26 -5.07 115.22 111.48 2jr5 n HIS 92 Ca -0.14 0.00 -0.14 0.00 -0.00 0.00 0.00 57.72 57.44 2jr5 n HIS 92 Cb 0.50 0.00 -0.14 0.00 -0.00 0.00 0.00 29.99 30.34 2jr5 n HIS 92 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 2jr5 s HIS 93 N 0.00 -0.25 0.00 1.57 3.76 -1.26 -5.28 115.29 113.82 2jr5 s HIS 93 Ca 0.00 0.68 0.00 0.00 -0.15 0.00 0.00 55.06 55.59 2jr5 s HIS 93 Cb 0.00 -0.11 0.00 0.00 1.11 0.00 0.00 32.58 33.58 2jr5 s HIS 93 CO 0.00 -0.25 0.00 0.72 -0.85 0.00 0.00 174.74 174.36