#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 1.29 0.37 2.03 2.02 -1.26 -4.94 117.35 116.86 2jr5 s TYR 2 Ca 0.00 0.94 -0.01 0.00 -0.37 0.00 0.00 57.07 57.63 2jr5 s TYR 2 Cb 0.00 -3.86 0.08 0.00 -0.40 0.00 0.00 41.96 37.78 2jr5 s TYR 2 CO 0.00 -3.16 0.50 0.25 -1.57 0.00 0.00 175.55 171.58 2jr5 n THR 3 N 7.73 0.00 0.19 -0.71 -2.24 -1.26 -4.78 114.28 113.21 2jr5 n THR 3 Ca 0.30 -0.70 0.09 0.00 -2.27 0.00 0.00 64.05 61.46 2jr5 n THR 3 Cb 0.50 -1.25 0.61 0.00 -2.10 0.00 0.00 70.33 68.08 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 -0.76 2.01 -0.04 6.98 0.00 -1.99 0.02 119.26 125.46 2jr5 h ALA 4 Ca -0.17 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.73 2jr5 h ALA 4 Cb 0.58 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.35 2jr5 h ALA 4 CO 0.17 -0.03 0.01 1.49 0.00 0.00 0.00 179.25 180.89 2jr5 h GLU 5 N 0.10 0.07 -0.44 0.00 4.81 -1.98 -2.88 114.58 114.25 2jr5 h GLU 5 Ca 0.06 -0.02 -0.07 0.00 -0.13 0.00 0.00 59.36 59.20 2jr5 h GLU 5 Cb 0.11 -0.01 -0.02 0.00 0.63 0.00 0.00 28.75 29.46 2jr5 h GLU 5 CO -0.01 0.26 0.01 1.96 -0.73 0.00 0.00 179.01 180.51 2jr5 h GLN 6 N -0.14 0.77 -0.31 1.92 1.08 -1.60 -1.50 115.11 115.33 2jr5 h GLN 6 Ca 0.01 -0.24 -0.02 0.00 -1.45 0.00 0.00 58.65 56.96 2jr5 h GLN 6 Cb 0.23 -0.07 -0.02 0.00 -0.05 0.00 0.00 27.48 27.57 2jr5 h GLN 6 CO -0.00 0.83 0.12 1.57 -0.95 0.00 0.00 178.83 180.40 2jr5 h LYS 7 N 0.62 0.43 -0.28 1.46 2.10 -1.09 0.20 116.57 120.01 2jr5 h LYS 7 Ca 0.13 -0.05 -0.16 0.00 -2.00 0.00 0.00 60.65 58.57 2jr5 h LYS 7 Cb 0.48 -0.09 -0.00 0.00 -0.90 0.00 0.00 32.23 31.72 2jr5 h LYS 7 CO 0.02 0.37 -0.44 0.00 -2.00 0.00 0.00 179.45 177.40 2jr5 h ALA 8 N 1.70 0.43 -0.23 0.07 0.00 -1.25 -1.45 119.26 118.54 2jr5 h ALA 8 Ca 0.11 -0.47 -0.03 0.00 0.00 0.00 0.00 54.91 54.52 2jr5 h ALA 8 Cb 0.10 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 2jr5 h ALA 8 CO -0.01 0.57 0.00 0.00 0.00 0.00 0.00 179.25 179.81 2jr5 h ARG 9 N 0.55 0.33 -0.45 0.00 3.08 -0.27 -1.50 114.38 116.11 2jr5 h ARG 9 Ca 0.02 -0.05 -0.06 0.00 0.07 0.00 0.00 59.98 59.96 2jr5 h ARG 9 Cb 1.04 -0.06 -0.02 0.00 0.08 0.00 0.00 29.97 31.02 2jr5 h ARG 9 CO 0.10 0.36 0.06 0.82 -1.07 0.00 0.00 179.97 180.23 2jr5 h ILE 10 N 0.33 1.25 -0.68 2.04 2.04 -0.40 -2.96 117.51 119.12 2jr5 h ILE 10 Ca 0.08 -0.94 0.08 0.00 1.00 0.00 0.00 64.86 65.08 2jr5 h ILE 10 Cb 0.22 0.98 -0.04 0.00 -0.74 0.00 0.00 36.82 37.23 2jr5 h ILE 10 CO 0.00 0.33 0.45 0.50 0.00 0.00 0.00 178.15 179.43 2jr5 h LYS 11 N 0.62 0.59 -0.43 2.37 3.11 -0.23 0.14 116.57 122.74 2jr5 h LYS 11 Ca 0.13 -0.04 0.05 0.00 -2.81 0.00 0.00 60.65 57.99 2jr5 h LYS 11 Cb 0.41 -0.13 -0.02 0.00 -1.00 0.00 0.00 32.23 31.48 2jr5 h LYS 11 CO 0.01 0.39 0.29 -1.49 -2.81 0.00 0.00 179.45 175.85 2jr5 h TRP 12 N 0.61 0.37 -0.99 1.91 4.06 -1.28 -1.83 115.95 118.79 2jr5 h TRP 12 Ca 0.30 0.01 -0.65 0.00 2.06 0.00 0.00 58.89 60.61 2jr5 h TRP 12 Cb 0.39 -0.12 -0.32 0.00 -1.00 0.00 0.00 29.16 28.10 2jr5 h TRP 12 CO -0.00 0.20 0.49 0.00 -3.56 0.00 0.00 178.44 175.57 2jr5 n ALA 13 N -2.51 6.05 0.29 1.49 0.00 0.49 -4.67 120.51 121.64 2jr5 n ALA 13 Ca 0.05 -3.59 0.15 0.00 0.00 0.00 0.00 53.44 50.06 2jr5 n ALA 13 Cb 0.23 -1.45 0.88 0.00 0.00 0.00 0.00 19.45 19.11 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 -3.74 -0.81 -4.02 0.00 5.12 -1.26 -4.92 116.66 107.03 2jr5 n ARG 15 Ca -0.03 0.64 -0.31 0.00 -1.93 0.00 0.00 57.85 56.22 2jr5 n ARG 15 Cb 0.13 -0.95 -0.15 0.00 -1.16 0.00 0.00 32.46 30.33 2jr5 n ARG 15 CO 0.00 0.00 0.00 1.03 -1.93 0.00 0.00 177.63 176.73 2jr5 s ARG 16 N -2.99 1.99 0.25 5.56 1.81 -1.26 -4.94 118.95 119.37 2jr5 s ARG 16 Ca 0.00 -1.21 0.00 0.00 -1.72 0.00 0.00 55.73 52.80 2jr5 s ARG 16 Cb 0.00 -2.77 0.00 0.00 -0.45 0.00 0.00 34.95 31.73 2jr5 s ARG 16 CO 0.00 -0.58 0.00 0.41 -0.68 0.00 0.00 175.30 174.45 2jr5 n GLY 17 N 4.53 -0.25 3.61 -3.53 0.00 -1.26 -5.14 105.19 103.14 2jr5 n GLY 17 Ca -0.13 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.76 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 -1.99 0.78 0.33 1.61 1.75 -1.26 -5.03 119.30 115.49 2jr5 s MET 18 Ca 0.00 0.73 0.01 0.00 -1.25 0.00 0.00 55.69 55.19 2jr5 s MET 18 Cb 0.00 0.38 0.56 0.00 2.84 0.00 0.00 34.83 38.61 2jr5 s MET 18 CO 0.00 -0.13 1.95 -0.07 -0.65 0.00 0.00 175.02 176.11 2jr5 h LEU 19 N 4.34 0.73 -0.52 4.11 3.38 -2.00 0.23 115.31 125.57 2jr5 h LEU 19 Ca -0.28 -0.06 -0.05 0.00 0.09 0.00 0.00 57.88 57.58 2jr5 h LEU 19 Cb 1.16 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 41.71 2jr5 h LEU 19 CO 0.13 0.60 0.11 -0.33 0.09 0.00 0.00 178.44 179.04 2jr5 h GLU 20 N 0.82 0.84 -0.30 1.13 4.39 -2.01 -3.14 114.58 116.31 2jr5 h GLU 20 Ca 0.21 -0.21 -0.13 0.00 0.34 0.00 0.00 59.36 59.56 2jr5 h GLU 20 Cb 0.05 -0.11 -0.01 0.00 -0.10 0.00 0.00 28.75 28.58 2jr5 h GLU 20 CO -0.03 0.81 -0.36 1.25 -1.16 0.00 0.00 179.01 179.52 2jr5 h LEU 21 N 0.73 0.70 -0.68 1.33 6.46 -1.68 -2.96 115.31 119.21 2jr5 h LEU 21 Ca 0.16 -0.30 0.05 0.00 -0.12 0.00 0.00 57.88 57.67 2jr5 h LEU 21 Cb 0.36 -0.20 -0.05 0.00 -0.73 0.00 0.00 40.66 40.04 2jr5 h LEU 21 CO 0.00 1.00 0.40 -0.78 -0.62 0.00 0.00 178.44 178.44 2jr5 h ASP 22 N 0.56 0.62 0.54 1.25 1.82 -0.97 -1.36 116.42 118.88 2jr5 h ASP 22 Ca 0.06 0.02 -0.02 0.00 -0.39 0.00 0.00 57.03 56.70 2jr5 h ASP 22 Cb 0.88 -0.11 -0.00 0.00 0.68 0.00 0.00 39.33 40.78 2jr5 h ASP 22 CO 0.08 0.41 -0.08 0.58 -1.61 0.00 0.00 179.24 178.62 2jr5 h VAL 23 N 0.75 0.30 -0.10 2.25 2.07 -1.48 -0.71 116.25 119.33 2jr5 h VAL 23 Ca 0.29 -0.49 0.00 0.00 0.82 0.00 0.00 66.70 67.32 2jr5 h VAL 23 Cb 0.13 1.37 0.00 0.00 -1.52 0.00 0.00 31.29 31.27 2jr5 h VAL 23 CO -0.15 0.07 0.00 0.52 0.02 0.00 0.00 177.57 178.03 2jr5 n VAL 24 N -3.35 0.11 -0.03 2.57 0.31 -0.54 -4.13 118.33 113.26 2jr5 n VAL 24 Ca -0.01 -0.39 -0.03 0.00 -0.01 0.00 0.00 64.34 63.90 2jr5 n VAL 24 Cb 0.25 0.75 -0.01 0.00 -0.91 0.00 0.00 33.84 33.91 2jr5 n VAL 24 CO 0.00 0.00 0.00 -0.38 -1.32 0.00 0.00 176.83 175.13 2jr5 n ILE 25 N 0.63 0.66 0.10 2.52 2.08 -0.31 -4.42 119.36 120.62 2jr5 n ILE 25 Ca 0.17 0.31 -0.13 0.00 0.56 0.00 0.00 62.75 63.66 2jr5 n ILE 25 Cb 0.43 -1.76 -0.08 0.00 -0.75 0.00 0.00 39.64 37.48 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 -0.36 -0.27 0.00 0.38 4.05 -1.67 0.10 114.93 117.16 2jr5 h MET 26 Ca 0.00 0.02 -0.03 0.00 -0.28 0.00 0.00 59.70 59.41 2jr5 h MET 26 Cb 0.36 0.06 -0.00 0.00 -0.80 0.00 0.00 31.60 31.22 2jr5 h MET 26 CO 0.00 0.10 -0.16 -1.35 0.23 0.00 0.00 176.91 175.73 2jr5 h PRO 27 N -0.70 0.00 -0.25 0.39 0.11 -1.81 -1.91 132.00 127.82 2jr5 h PRO 27 Ca -0.03 0.00 -0.14 0.00 0.11 0.00 0.00 66.00 65.94 2jr5 h PRO 27 Cb 0.49 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.59 2jr5 h PRO 27 CO 0.05 0.16 -0.43 0.35 -0.21 0.00 0.00 178.00 177.91 2jr5 h PHE 28 N 0.00 0.73 -0.92 0.65 3.57 -1.70 -2.97 116.94 116.29 2jr5 h PHE 28 Ca -0.00 -0.22 0.07 0.00 3.53 0.00 0.00 57.97 61.35 2jr5 h PHE 28 Cb 0.29 -0.15 -0.07 0.00 2.79 0.00 0.00 35.95 38.81 2jr5 h PHE 28 CO 0.00 0.93 0.58 0.35 -2.23 0.00 0.00 178.31 177.94 2jr5 h PHE 29 N 0.49 1.06 -0.60 0.41 3.57 0.02 0.32 116.94 122.22 2jr5 h PHE 29 Ca 0.04 0.03 0.07 0.00 3.53 0.00 0.00 57.97 61.64 2jr5 h PHE 29 Cb 0.95 -0.34 -0.06 0.00 2.79 0.00 0.00 35.95 39.28 2jr5 h PHE 29 CO 0.04 0.53 0.28 0.93 -2.23 0.00 0.00 178.31 177.86 2jr5 h GLU 30 N 1.03 0.50 0.06 1.11 4.39 -1.36 0.37 114.58 120.67 2jr5 h GLU 30 Ca 0.40 -0.03 -0.00 0.00 0.34 0.00 0.00 59.36 60.07 2jr5 h GLU 30 Cb 0.20 -0.11 0.00 0.00 -0.10 0.00 0.00 28.75 28.74 2jr5 h GLU 30 CO -0.18 0.33 -0.03 0.93 -1.16 0.00 0.00 179.01 178.90 2jr5 h GLU 31 N 0.51 -0.08 -0.06 2.33 5.08 -1.28 -3.34 114.58 117.74 2jr5 h GLU 31 Ca 0.29 0.01 -0.12 0.00 -1.00 0.00 0.00 59.36 58.54 2jr5 h GLU 31 Cb 0.27 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.52 2jr5 h GLU 31 CO -0.23 0.43 -0.49 0.00 -1.00 0.00 0.00 179.01 177.72 2jr5 h PHE 33 N 0.13 0.77 0.00 0.00 3.57 -0.39 0.23 116.94 121.24 2jr5 h PHE 33 Ca 0.00 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.53 2jr5 h PHE 33 Cb 0.91 -0.24 -0.00 0.00 2.79 0.00 0.00 35.95 39.41 2jr5 h PHE 33 CO 0.01 0.28 -0.01 0.22 -2.23 0.00 0.00 178.31 176.58 2jr5 h ASP 34 N 0.65 0.00 -0.01 0.41 3.58 -1.70 -2.53 116.42 116.81 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 0.76 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.81 2jr5 h ASP 34 CO -0.20 0.01 -0.41 -1.20 -2.88 0.00 0.00 179.24 174.56 2jr5 n SER 35 N -3.11 1.22 -4.83 2.28 7.64 0.60 -4.98 113.62 112.43 2jr5 n SER 35 Ca -0.00 -1.11 -0.37 0.00 1.01 0.00 0.00 58.87 58.41 2jr5 n SER 35 Cb 0.27 0.65 -0.06 0.00 -1.01 0.00 0.00 64.21 64.06 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 -2.16 4.41 0.34 -3.43 1.43 -0.06 -5.09 118.68 114.11 2jr5 s LEU 36 Ca 0.10 1.18 0.08 0.00 -1.03 0.00 0.00 54.13 54.45 2jr5 s LEU 36 Cb 0.11 -3.17 -0.03 0.00 0.03 0.00 0.00 46.19 43.13 2jr5 s LEU 36 CO 0.43 0.16 0.22 0.42 0.23 0.00 0.00 176.35 177.81 2jr5 s THR 37 N -1.35 3.32 0.33 5.49 -4.23 -1.26 -4.95 115.64 112.99 2jr5 s THR 37 Ca 0.35 -1.52 0.06 0.00 -1.18 0.00 0.00 61.69 59.40 2jr5 s THR 37 Cb -0.17 -3.09 0.31 0.00 1.34 0.00 0.00 72.50 70.88 2jr5 s THR 37 CO 0.19 -0.18 1.87 -0.33 -0.54 0.00 0.00 174.62 175.63 2jr5 h GLU 38 N 1.39 0.79 -0.14 3.99 4.39 -1.98 0.41 114.58 123.42 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 1.25 -0.18 -0.02 0.00 -0.10 0.00 0.00 28.75 29.70 2jr5 h GLU 38 CO 0.61 0.52 -0.01 0.77 -1.16 0.00 0.00 179.01 179.74 2jr5 h SER 39 N 0.81 -0.08 -0.18 1.42 0.02 -2.00 0.14 113.55 113.68 2jr5 h SER 39 Ca 0.45 0.04 -0.19 0.00 -0.84 0.00 0.00 61.79 61.25 2jr5 h SER 39 Cb 0.59 0.07 0.00 0.00 0.14 0.00 0.00 62.40 63.20 2jr5 h SER 39 CO -0.22 -0.02 -0.61 -0.33 -1.14 0.00 0.00 176.83 174.51 2jr5 h GLU 40 N 0.03 0.79 -0.89 3.45 5.08 -1.67 -3.19 114.58 118.19 2jr5 h GLU 40 Ca 0.07 -0.54 -0.02 0.00 -1.00 0.00 0.00 59.36 57.87 2jr5 h GLU 40 Cb 0.09 0.08 -0.04 0.00 0.50 0.00 0.00 28.75 29.38 2jr5 h GLU 40 CO -0.12 1.16 0.48 1.96 -1.00 0.00 0.00 179.01 181.49 2jr5 h GLN 41 N 0.59 1.24 -0.33 2.33 4.20 0.10 0.72 115.11 123.95 2jr5 h GLN 41 Ca -0.00 -0.15 -0.03 0.00 0.06 0.00 0.00 58.65 58.53 2jr5 h GLN 41 Cb 1.21 -0.24 -0.01 0.00 0.30 0.00 0.00 27.48 28.74 2jr5 h GLN 41 CO 0.13 0.91 0.10 0.22 -0.67 0.00 0.00 178.83 179.52 2jr5 h ASP 42 N 1.24 0.49 -0.29 1.46 3.58 -0.76 0.26 116.42 122.39 2jr5 h ASP 42 Ca 0.31 -0.21 -0.07 0.00 0.42 0.00 0.00 57.03 57.49 2jr5 h ASP 42 Cb 0.03 -0.13 -0.02 0.00 1.72 0.00 0.00 39.33 40.93 2jr5 h ASP 42 CO -0.05 0.57 -0.03 -0.78 -2.88 0.00 0.00 179.24 176.06 2jr5 h ASP 43 N 0.38 0.63 -0.28 2.28 3.58 -1.48 -1.07 116.42 120.46 2jr5 h ASP 43 Ca 0.11 -0.15 -0.08 0.00 0.42 0.00 0.00 57.03 57.33 2jr5 h ASP 43 Cb 0.25 -0.17 -0.01 0.00 1.72 0.00 0.00 39.33 41.13 2jr5 h ASP 43 CO -0.00 0.72 -0.13 0.15 -2.88 0.00 0.00 179.24 177.10 2jr5 h PHE 44 N 0.61 0.67 -0.70 0.28 3.57 -0.41 -1.81 116.94 119.17 2jr5 h PHE 44 Ca 0.12 -0.16 -0.04 0.00 3.53 0.00 0.00 57.97 61.42 2jr5 h PHE 44 Cb 0.44 -0.16 -0.03 0.00 2.79 0.00 0.00 35.95 38.99 2jr5 h PHE 44 CO 0.02 0.82 0.29 0.28 -2.23 0.00 0.00 178.31 177.49 2jr5 h VAL 45 N 0.33 1.24 -0.33 1.41 2.07 -0.25 -1.57 116.25 119.15 2jr5 h VAL 45 Ca 0.06 -0.74 -0.00 0.00 0.82 0.00 0.00 66.70 66.84 2jr5 h VAL 45 Cb 0.64 0.43 -0.02 0.00 -1.52 0.00 0.00 31.29 30.82 2jr5 h VAL 45 CO 0.04 0.30 0.19 0.00 0.02 0.00 0.00 177.57 178.11 2jr5 h ALA 46 N 1.14 1.70 -0.44 1.67 0.00 -1.12 -1.74 119.26 120.47 2jr5 h ALA 46 Ca 0.23 -0.05 -0.11 0.00 0.00 0.00 0.00 54.91 54.98 2jr5 h ALA 46 Cb 0.18 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 2jr5 h ALA 46 CO -0.02 0.26 -0.18 1.25 0.00 0.00 0.00 179.25 180.55 2jr5 h LEU 47 N 0.46 0.85 -1.06 0.00 5.85 -0.47 -3.10 115.31 117.84 2jr5 h LEU 47 Ca 0.12 -0.30 0.00 0.00 0.84 0.00 0.00 57.88 58.54 2jr5 h LEU 47 Cb 0.01 -0.23 0.00 0.00 0.37 0.00 0.00 40.66 40.80 2jr5 h LEU 47 CO -0.02 1.02 0.00 -0.07 -0.34 0.00 0.00 178.44 179.03 2jr5 h LEU 48 N 0.75 0.00 0.00 2.25 3.38 -0.39 -2.02 115.31 119.27 2jr5 h LEU 48 Ca 0.11 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.08 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 0.00 -0.36 -0.62 0.09 0.00 0.00 178.44 177.60 2jr5 n GLU 49 N -2.81 0.15 -1.25 1.13 1.02 -1.11 -4.89 120.64 112.88 2jr5 n GLU 49 Ca 0.02 0.07 -0.30 0.00 -0.02 0.00 0.00 57.16 56.92 2jr5 n GLU 49 Cb 0.31 -1.62 0.23 0.00 -0.02 0.00 0.00 31.44 30.34 2jr5 n GLU 49 CO 0.00 0.00 0.00 -1.12 1.18 0.00 0.00 177.13 177.19 2jr5 s SER 50 N -3.70 1.21 -0.01 1.62 0.01 -0.76 -4.90 113.70 107.17 2jr5 s SER 50 Ca 0.10 0.51 0.04 0.00 1.31 0.00 0.00 55.95 57.91 2jr5 s SER 50 Cb 0.15 -0.67 0.13 0.00 0.21 0.00 0.00 66.02 65.84 2jr5 s SER 50 CO 0.66 -3.93 1.03 -0.67 0.41 0.00 0.00 173.24 170.74 2jr5 n ASP 51 N -4.61 0.97 -3.79 2.44 2.03 -1.26 -4.91 116.55 107.42 2jr5 n ASP 51 Ca 0.14 -2.03 -0.25 0.00 0.52 0.00 0.00 54.79 53.17 2jr5 n ASP 51 Cb 0.60 -0.18 0.01 0.00 -0.72 0.00 0.00 41.12 40.83 2jr5 n ASP 51 CO 0.00 0.00 0.00 0.47 -1.92 0.00 0.00 177.20 175.75 2jr5 n ASP 52 N -0.05 -1.83 -0.08 1.67 8.00 -1.26 -4.96 116.55 118.04 2jr5 n ASP 52 Ca 0.05 -0.94 -0.09 0.00 0.71 0.00 0.00 54.79 54.52 2jr5 n ASP 52 Cb 0.18 -3.52 -0.05 0.00 -0.02 0.00 0.00 41.12 37.72 2jr5 n ASP 52 CO 0.00 0.00 0.00 1.55 -0.39 0.00 0.00 177.20 178.36 2jr5 h PRO 53 N -1.84 0.00 -0.10 -0.24 0.14 -1.95 -2.72 132.00 125.28 2jr5 h PRO 53 Ca -0.63 0.00 -0.13 0.00 0.14 0.00 0.00 66.00 65.38 2jr5 h PRO 53 Cb 1.36 0.00 -0.01 0.00 0.14 0.00 0.00 31.00 32.49 2jr5 h PRO 53 CO 0.57 0.33 -0.51 0.38 0.14 0.00 0.00 178.00 178.91 2jr5 h ASP 54 N -1.00 0.29 0.06 1.44 2.03 -1.93 -0.55 116.42 116.75 2jr5 h ASP 54 Ca -0.09 -0.14 -0.00 0.00 -0.73 0.00 0.00 57.03 56.07 2jr5 h ASP 54 Cb 0.66 -0.08 0.00 0.00 -0.83 0.00 0.00 39.33 39.07 2jr5 h ASP 54 CO -0.05 0.75 -0.03 0.25 -1.03 0.00 0.00 179.24 179.13 2jr5 h LEU 55 N 0.21 -0.06 -0.93 0.15 6.46 -1.91 -2.17 115.31 117.06 2jr5 h LEU 55 Ca 0.01 -0.04 -0.05 0.00 -0.12 0.00 0.00 57.88 57.68 2jr5 h LEU 55 Cb 0.97 0.02 -0.03 0.00 -0.73 0.00 0.00 40.66 40.89 2jr5 h LEU 55 CO 0.08 -0.00 0.18 0.15 -0.62 0.00 0.00 178.44 178.22 2jr5 h PHE 56 N -0.12 0.99 -0.37 1.25 3.57 -1.33 -2.67 116.94 118.27 2jr5 h PHE 56 Ca -0.01 -0.09 0.04 0.00 3.53 0.00 0.00 57.97 61.44 2jr5 h PHE 56 Cb 0.10 -0.29 -0.04 0.00 2.79 0.00 0.00 35.95 38.51 2jr5 h PHE 56 CO -0.06 0.81 0.15 0.00 -2.23 0.00 0.00 178.31 176.98 2jr5 h ALA 57 N 1.26 0.44 0.00 2.41 0.00 -0.86 -2.55 119.26 119.97 2jr5 h ALA 57 Ca 0.20 0.03 -0.13 0.00 0.00 0.00 0.00 54.91 55.01 2jr5 h ALA 57 Cb 0.29 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 2jr5 h ALA 57 CO -0.00 -0.23 -0.63 -1.49 0.00 0.00 0.00 179.25 176.89 2jr5 h TRP 58 N 0.32 0.00 -0.74 0.00 4.06 -1.25 0.47 115.95 118.82 2jr5 h TRP 58 Ca 0.16 0.00 0.02 0.00 2.06 0.00 0.00 58.89 61.13 2jr5 h TRP 58 Cb 0.11 0.00 -0.04 0.00 -1.00 0.00 0.00 29.16 28.23 2jr5 h TRP 58 CO -0.13 0.63 0.48 0.28 -3.56 0.00 0.00 178.44 176.14 2jr5 h VAL 59 N 0.00 1.15 0.00 1.49 2.07 -1.13 -2.40 116.25 117.43 2jr5 h VAL 59 Ca -0.01 -0.33 -0.00 0.00 0.82 0.00 0.00 66.70 67.18 2jr5 h VAL 59 Cb 1.22 0.11 -0.00 0.00 -1.52 0.00 0.00 31.29 31.10 2jr5 h VAL 59 CO 0.08 0.17 -0.73 0.24 0.02 0.00 0.00 177.57 177.36 2jr5 h MET 60 N 0.96 0.00 -0.25 1.57 2.86 -1.28 -3.48 114.93 115.30 2jr5 h MET 60 Ca 0.28 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.92 2jr5 h MET 60 Cb -0.05 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.61 2jr5 h MET 60 CO -0.09 0.00 0.00 0.41 1.06 0.00 0.00 176.91 178.30 2jr5 n GLY 61 N 1.16 0.85 3.05 8.32 0.00 0.13 -5.05 105.19 113.66 2jr5 n GLY 61 Ca 0.01 -0.61 -0.02 0.00 0.00 0.00 0.00 46.02 45.40 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 -2.25 -1.45 0.00 1.61 3.76 0.51 -4.96 115.29 112.51 2jr5 s HIS 62 Ca 0.00 0.55 0.00 0.00 -0.15 0.00 0.00 55.06 55.46 2jr5 s HIS 62 Cb 0.00 0.11 0.00 0.00 1.11 0.00 0.00 32.58 33.80 2jr5 s HIS 62 CO 0.00 -1.06 0.00 0.41 -0.85 0.00 0.00 174.74 173.24 2jr5 n GLY 63 N 5.14 0.74 3.77 -2.22 0.00 -1.26 -4.62 105.19 106.73 2jr5 n GLY 63 Ca 0.05 -0.03 0.10 0.00 0.00 0.00 0.00 46.02 46.14 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 -1.44 -3.62 1.61 1.74 -1.26 -5.03 116.66 108.66 2jr5 n ARG 64 Ca 0.00 0.95 -0.12 0.00 -0.77 0.00 0.00 57.85 57.91 2jr5 n ARG 64 Cb 0.00 -1.76 -0.02 0.00 -1.02 0.00 0.00 32.46 29.66 2jr5 n ARG 64 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 2jr5 n GLU 66 N -0.49 0.69 -4.15 0.00 -0.58 -1.26 -4.84 120.64 110.01 2jr5 n GLU 66 Ca 0.00 0.19 -0.33 0.00 -0.42 0.00 0.00 57.16 56.60 2jr5 n GLU 66 Cb 0.50 -1.65 -0.16 0.00 -0.57 0.00 0.00 31.44 29.57 2jr5 n GLU 66 CO 0.00 0.00 0.00 1.21 -0.48 0.00 0.00 177.13 177.86 2jr5 s ASN 67 N -6.39 3.30 0.43 1.62 2.47 -1.26 -4.98 114.94 110.13 2jr5 s ASN 67 Ca -0.19 -0.61 0.30 0.00 0.42 0.00 0.00 52.86 52.78 2jr5 s ASN 67 Cb 0.07 -1.51 1.20 0.00 -1.45 0.00 0.00 41.25 39.56 2jr5 s ASN 67 CO 0.75 0.01 1.87 -0.07 -3.72 0.00 0.00 177.10 175.94 2jr5 h LEU 68 N 7.89 0.00 -0.24 3.21 3.38 -1.98 -2.75 115.31 124.82 2jr5 h LEU 68 Ca -0.44 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.52 2jr5 h LEU 68 Cb 1.15 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.89 2jr5 h LEU 68 CO 0.63 0.00 0.11 1.23 0.09 0.00 0.00 178.44 180.50 2jr5 h GLY 69 N 2.21 0.38 0.81 0.83 0.00 -1.99 0.19 103.07 105.50 2jr5 h GLY 69 Ca 0.00 -0.19 0.04 0.00 0.00 0.00 0.00 47.33 47.18 2jr5 h GLY 69 CO 0.00 0.18 0.39 1.41 0.00 0.00 0.00 176.54 178.53 2jr5 h LEU 70 N 0.25 0.63 -1.73 3.11 3.38 -1.85 -1.74 115.31 117.36 2jr5 h LEU 70 Ca 0.08 0.01 -0.04 0.00 0.09 0.00 0.00 57.88 58.03 2jr5 h LEU 70 Cb 0.13 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.76 2jr5 h LEU 70 CO -0.01 0.43 -0.17 0.00 0.09 0.00 0.00 178.44 178.78 2jr5 h ALA 71 N 1.30 1.32 -0.58 1.53 0.00 -1.33 -2.55 119.26 118.96 2jr5 h ALA 71 Ca 0.27 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 55.00 2jr5 h ALA 71 Cb 0.08 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 2jr5 h ALA 71 CO -0.13 0.21 0.25 0.00 0.00 0.00 0.00 179.25 179.58 2jr5 h ALA 72 N 1.83 0.75 -0.40 0.00 0.00 0.33 0.36 119.26 122.12 2jr5 h ALA 72 Ca -0.00 -0.15 -0.15 0.00 0.00 0.00 0.00 54.91 54.61 2jr5 h ALA 72 Cb 0.41 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 2jr5 h ALA 72 CO 0.02 0.34 -0.32 0.52 0.00 0.00 0.00 179.25 179.81 2jr5 h MET 73 N 0.79 0.91 -0.79 0.00 2.07 -1.42 -2.38 114.93 114.10 2jr5 h MET 73 Ca 0.19 -0.44 -0.03 0.00 -2.07 0.00 0.00 59.70 57.36 2jr5 h MET 73 Cb 0.17 -0.00 -0.04 0.00 -1.87 0.00 0.00 31.60 29.86 2jr5 h MET 73 CO -0.02 1.09 0.37 0.28 1.07 0.00 0.00 176.91 179.70 2jr5 h VAL 74 N 0.76 1.25 -0.82 -2.22 2.07 -1.08 -1.61 116.25 114.59 2jr5 h VAL 74 Ca 0.08 -0.72 -0.00 0.00 0.82 0.00 0.00 66.70 66.88 2jr5 h VAL 74 Cb 0.90 0.26 -0.04 0.00 -1.52 0.00 0.00 31.29 30.88 2jr5 h VAL 74 CO 0.08 0.30 0.51 -0.78 0.02 0.00 0.00 177.57 177.70 2jr5 h ASP 75 N 1.13 0.98 -0.84 0.57 1.82 -0.17 0.23 116.42 120.13 2jr5 h ASP 75 Ca 0.27 -0.05 -0.02 0.00 -0.39 0.00 0.00 57.03 56.84 2jr5 h ASP 75 Cb 0.13 -0.25 -0.04 0.00 0.68 0.00 0.00 39.33 39.86 2jr5 h ASP 75 CO -0.03 0.74 0.44 0.11 -1.61 0.00 0.00 179.24 178.89 2jr5 h LYS 76 N 1.13 1.20 -0.27 0.28 1.57 -0.87 -0.75 116.57 118.85 2jr5 h LYS 76 Ca 0.30 -0.16 -0.02 0.00 -1.87 0.00 0.00 60.65 58.90 2jr5 h LYS 76 Cb -0.06 -0.22 -0.01 0.00 0.08 0.00 0.00 32.23 32.01 2jr5 h LYS 76 CO -0.06 0.90 0.10 0.82 -0.57 0.00 0.00 179.45 180.65 2jr5 h ILE 77 N 1.19 1.18 -0.64 1.86 2.04 -0.30 -2.70 117.51 120.14 2jr5 h ILE 77 Ca 0.29 -0.55 0.09 0.00 1.00 0.00 0.00 64.86 65.69 2jr5 h ILE 77 Cb 0.07 1.04 -0.04 0.00 -0.74 0.00 0.00 36.82 37.15 2jr5 h ILE 77 CO -0.04 0.18 0.42 0.58 0.00 0.00 0.00 178.15 179.30 2jr5 h VAL 78 N 0.29 0.94 -0.36 1.67 2.07 -0.13 -0.68 116.25 120.03 2jr5 h VAL 78 Ca 0.09 -0.18 0.01 0.00 0.82 0.00 0.00 66.70 67.44 2jr5 h VAL 78 Cb 0.19 0.36 -0.02 0.00 -1.52 0.00 0.00 31.29 30.30 2jr5 h VAL 78 CO -0.01 0.10 0.23 0.00 0.02 0.00 0.00 177.57 177.91 2jr5 h ALA 79 N 1.67 0.46 -0.32 1.67 0.00 -0.82 0.46 119.26 122.38 2jr5 h ALA 79 Ca 0.29 -0.02 -0.11 0.00 0.00 0.00 0.00 54.91 55.07 2jr5 h ALA 79 Cb 0.43 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 2jr5 h ALA 79 CO -0.09 -0.10 -0.25 1.25 0.00 0.00 0.00 179.25 180.06 2jr5 h HIS 80 N 0.47 0.71 -0.15 0.00 6.17 -1.18 -1.26 115.15 119.91 2jr5 h HIS 80 Ca 0.14 -0.16 -0.01 0.00 0.71 0.00 0.00 60.37 61.05 2jr5 h HIS 80 Cb -0.04 -0.17 -0.01 0.00 2.52 0.00 0.00 27.41 29.72 2jr5 h HIS 80 CO -0.06 0.82 0.06 -0.97 0.71 0.00 0.00 177.93 178.49 2jr5 h ASN 81 N 0.55 0.22 -0.79 3.26 -1.24 -0.58 -1.47 115.58 115.53 2jr5 h ASN 81 Ca 0.08 -0.18 0.06 0.00 0.71 0.00 0.00 56.30 56.96 2jr5 h ASN 81 Cb 0.72 -0.06 -0.05 0.00 0.73 0.00 0.00 38.32 39.66 2jr5 h ASN 81 CO 0.06 0.34 0.52 0.25 -1.29 0.00 0.00 177.43 177.31 2jr5 h LEU 82 N 0.08 0.75 -0.51 0.34 6.46 0.06 -1.47 115.31 121.03 2jr5 h LEU 82 Ca 0.05 0.00 -0.03 0.00 -0.12 0.00 0.00 57.88 57.78 2jr5 h LEU 82 Cb 0.20 -0.16 -0.02 0.00 -0.73 0.00 0.00 40.66 39.95 2jr5 h LEU 82 CO -0.00 0.49 0.18 -1.28 -0.62 0.00 0.00 178.44 177.21 2jr5 h SER 83 N 0.86 0.72 0.65 1.25 0.87 -0.76 0.22 113.55 117.35 2jr5 h SER 83 Ca 0.34 -0.19 -0.06 0.00 -1.23 0.00 0.00 61.79 60.65 2jr5 h SER 83 Cb 0.23 -0.19 -0.01 0.00 -0.44 0.00 0.00 62.40 61.99 2jr5 h SER 83 CO -0.12 0.71 -0.28 0.07 -0.53 0.00 0.00 176.83 176.68 2jr5 h LYS 84 N 0.69 0.00 -0.02 2.24 2.10 -0.46 -1.42 116.57 119.70 2jr5 h LYS 84 Ca 0.17 0.00 -0.09 0.00 -2.00 0.00 0.00 60.65 58.73 2jr5 h LYS 84 Cb 0.23 0.00 0.01 0.00 -0.90 0.00 0.00 32.23 31.57 2jr5 h LYS 84 CO -0.01 0.28 -0.34 0.28 -2.00 0.00 0.00 179.45 177.66 2jr5 h VAL 85 N 0.00 1.48 0.00 0.07 2.07 -0.66 -3.16 116.25 116.04 2jr5 h VAL 85 Ca -0.00 -1.89 -0.02 0.00 0.82 0.00 0.00 66.70 65.60 2jr5 h VAL 85 Cb 0.69 2.58 -0.00 0.00 -1.52 0.00 0.00 31.29 33.04 2jr5 h VAL 85 CO 0.04 0.53 -0.10 0.08 0.02 0.00 0.00 177.57 178.14 2jr5 h ARG 86 N -0.31 0.00 -0.30 1.57 -0.00 -0.39 -2.39 114.38 112.56 2jr5 h ARG 86 Ca -0.04 0.00 -0.16 0.00 -0.00 0.00 0.00 59.98 59.78 2jr5 h ARG 86 Cb 1.05 0.00 -0.00 0.00 -0.00 0.00 0.00 29.97 31.02 2jr5 h ARG 86 CO 0.07 0.10 -0.47 1.25 -0.00 0.00 0.00 179.97 180.92 2jr5 h LEU 87 N 0.00 0.87 0.00 0.08 5.85 -1.28 -3.42 115.31 117.40 2jr5 h LEU 87 Ca -0.00 -0.43 0.00 0.00 0.84 0.00 0.00 57.88 58.29 2jr5 h LEU 87 Cb 0.39 -0.25 0.00 0.00 0.37 0.00 0.00 40.66 41.17 2jr5 h LEU 87 CO 0.01 1.20 0.00 -0.62 -0.34 0.00 0.00 178.44 178.69 2jr5 n GLU 88 N -4.02 0.00 -3.30 1.25 1.02 -0.92 -5.05 120.64 109.63 2jr5 n GLU 88 Ca -0.03 0.00 -0.06 0.00 -0.02 0.00 0.00 57.16 57.05 2jr5 n GLU 88 Cb 0.58 -0.07 -0.06 0.00 -0.02 0.00 0.00 31.44 31.87 2jr5 n GLU 88 CO 0.00 0.00 0.00 -3.38 1.18 0.00 0.00 177.13 174.93 2jr5 s HIS 89 N 0.00 -1.05 0.00 -0.32 -3.43 -1.10 -5.09 115.29 104.29 2jr5 s HIS 89 Ca 0.00 0.88 0.00 0.00 -0.80 0.00 0.00 55.06 55.14 2jr5 s HIS 89 Cb 0.00 0.09 0.00 0.00 -1.43 0.00 0.00 32.58 31.24 2jr5 s HIS 89 CO 0.00 -0.83 0.00 1.58 -2.00 0.00 0.00 174.74 173.49 2jr5 n HIS 90 N 5.38 0.00 -1.70 0.38 -0.00 -1.26 -4.95 115.22 113.06 2jr5 n HIS 90 Ca -0.02 0.00 -0.44 0.00 -0.00 0.00 0.00 57.72 57.27 2jr5 n HIS 90 Cb 0.50 0.00 -0.03 0.00 -0.00 0.00 0.00 29.99 30.46 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 0.00 2.55 -3.88 1.57 -0.00 -1.26 -4.75 115.22 109.45 2jr5 n HIS 91 Ca 0.00 0.18 -0.11 0.00 0.46 0.00 0.00 57.72 58.25 2jr5 n HIS 91 Cb 0.00 -2.60 -0.10 0.00 -0.12 0.00 0.00 29.99 27.16 2jr5 n HIS 91 CO 0.00 0.00 0.00 -3.38 0.46 0.00 0.00 176.34 173.42 2jr5 s HIS 92 N 0.82 0.05 -0.23 1.57 -0.00 -1.26 -5.11 115.29 111.12 2jr5 s HIS 92 Ca 0.74 -0.12 -0.26 0.00 -0.00 0.00 0.00 55.06 55.42 2jr5 s HIS 92 Cb -0.58 -0.06 0.09 0.00 -0.00 0.00 0.00 32.58 32.04 2jr5 s HIS 92 CO 0.38 -0.24 0.83 -1.58 -0.00 0.00 0.00 174.74 174.13 2jr5 s HIS 93 N -1.19 -0.64 0.00 0.38 2.46 -1.26 -5.18 115.29 109.86 2jr5 s HIS 93 Ca -0.13 1.47 0.00 0.00 0.47 0.00 0.00 55.06 56.87 2jr5 s HIS 93 Cb -0.07 0.33 0.00 0.00 -0.13 0.00 0.00 32.58 32.71 2jr5 s HIS 93 CO 0.01 -0.36 0.41 0.72 -2.47 0.00 0.00 174.74 173.05