#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 1.49 0.46 2.03 1.51 -1.26 -5.07 117.35 116.52 2jr5 s TYR 2 Ca 0.00 -0.48 0.04 0.00 -1.01 0.00 0.00 57.07 55.62 2jr5 s TYR 2 Cb 0.00 -1.05 -0.04 0.00 -0.11 0.00 0.00 41.96 40.75 2jr5 s TYR 2 CO 0.00 -0.21 0.03 0.95 -1.11 0.00 0.00 175.55 175.21 2jr5 s THR 3 N 0.36 1.64 0.29 -0.71 -4.23 -1.26 -5.00 115.64 106.73 2jr5 s THR 3 Ca -0.09 -1.96 0.02 0.00 -1.18 0.00 0.00 61.69 58.48 2jr5 s THR 3 Cb -0.13 -2.60 0.10 0.00 1.34 0.00 0.00 72.50 71.21 2jr5 s THR 3 CO 0.03 0.00 1.77 0.00 -0.54 0.00 0.00 174.62 175.88 2jr5 h ALA 4 N 1.52 1.17 -0.55 3.99 0.00 -2.00 -1.14 119.26 122.25 2jr5 h ALA 4 Ca -0.44 -0.29 -0.01 0.00 0.00 0.00 0.00 54.91 54.18 2jr5 h ALA 4 Cb 1.28 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 18.90 2jr5 h ALA 4 CO 0.76 0.53 0.31 1.49 0.00 0.00 0.00 179.25 182.34 2jr5 h GLU 5 N 0.51 0.76 -0.45 0.00 4.81 -1.99 -0.24 114.58 117.98 2jr5 h GLU 5 Ca 0.09 -0.08 -0.01 0.00 -0.13 0.00 0.00 59.36 59.22 2jr5 h GLU 5 Cb 0.53 -0.15 -0.02 0.00 0.63 0.00 0.00 28.75 29.74 2jr5 h GLU 5 CO 0.03 0.58 0.23 0.37 -0.73 0.00 0.00 179.01 179.49 2jr5 h GLN 6 N 0.73 0.64 -0.81 1.92 5.75 -1.85 -1.99 115.11 119.51 2jr5 h GLN 6 Ca 0.19 -0.09 0.03 0.00 -0.15 0.00 0.00 58.65 58.63 2jr5 h GLN 6 Cb 0.03 -0.12 -0.04 0.00 1.07 0.00 0.00 27.48 28.42 2jr5 h GLN 6 CO -0.03 0.53 0.54 0.87 -2.65 0.00 0.00 178.83 178.09 2jr5 h LYS 7 N 0.59 1.00 -0.57 1.69 1.57 -0.94 -2.73 116.57 117.19 2jr5 h LYS 7 Ca 0.16 -0.06 -0.03 0.00 -1.87 0.00 0.00 60.65 58.84 2jr5 h LYS 7 Cb 0.10 -0.23 -0.03 0.00 0.08 0.00 0.00 32.23 32.15 2jr5 h LYS 7 CO -0.02 0.66 0.23 0.00 -0.57 0.00 0.00 179.45 179.75 2jr5 h ALA 8 N 1.52 0.74 -0.89 3.86 0.00 -0.35 0.55 119.26 124.69 2jr5 h ALA 8 Ca 0.32 -0.16 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 2jr5 h ALA 8 Cb -0.01 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 17.52 2jr5 h ALA 8 CO -0.09 0.35 0.48 0.00 0.00 0.00 0.00 179.25 179.99 2jr5 h ARG 9 N 0.78 1.24 -0.31 0.00 3.08 -1.10 -0.78 114.38 117.30 2jr5 h ARG 9 Ca 0.19 -0.15 -0.12 0.00 0.07 0.00 0.00 59.98 59.97 2jr5 h ARG 9 Cb 0.20 -0.24 -0.01 0.00 0.08 0.00 0.00 29.97 30.00 2jr5 h ARG 9 CO -0.02 0.91 -0.27 0.82 -1.07 0.00 0.00 179.97 180.35 2jr5 h ILE 10 N 1.25 1.30 -0.66 2.04 2.04 -1.23 -2.77 117.51 119.47 2jr5 h ILE 10 Ca 0.31 -1.43 0.04 0.00 1.00 0.00 0.00 64.86 64.79 2jr5 h ILE 10 Cb 0.04 1.53 -0.04 0.00 -0.74 0.00 0.00 36.82 37.61 2jr5 h ILE 10 CO -0.05 0.46 0.44 0.11 0.00 0.00 0.00 178.15 179.11 2jr5 h LYS 11 N 0.48 0.73 -0.13 2.37 1.57 -0.43 -0.44 116.57 120.73 2jr5 h LYS 11 Ca 0.05 -0.04 -0.06 0.00 -1.87 0.00 0.00 60.65 58.73 2jr5 h LYS 11 Cb 0.83 -0.17 -0.01 0.00 0.08 0.00 0.00 32.23 32.97 2jr5 h LYS 11 CO 0.07 0.48 -0.21 -1.49 -0.57 0.00 0.00 179.45 177.73 2jr5 h TRP 12 N 0.75 0.23 -0.00 -1.35 4.06 -0.96 -2.50 115.95 116.18 2jr5 h TRP 12 Ca 0.27 -0.04 0.00 0.00 2.06 0.00 0.00 58.89 61.19 2jr5 h TRP 12 Cb 0.13 -0.06 0.00 0.00 -1.00 0.00 0.00 29.16 28.23 2jr5 h TRP 12 CO -0.00 0.42 -0.15 0.00 -3.56 0.00 0.00 178.44 175.15 2jr5 n ALA 13 N -2.48 2.80 -0.14 1.49 0.00 -0.25 -3.77 120.51 118.16 2jr5 n ALA 13 Ca -0.01 -0.25 -0.07 0.00 0.00 0.00 0.00 53.44 53.11 2jr5 n ALA 13 Cb 0.33 -1.32 0.09 0.00 0.00 0.00 0.00 19.45 18.54 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 -4.17 3.28 0.08 0.00 1.74 -1.25 -4.68 116.66 111.66 2jr5 n ARG 15 Ca 0.02 -3.48 -0.11 0.00 -0.77 0.00 0.00 57.85 53.51 2jr5 n ARG 15 Cb 0.36 -3.25 -0.04 0.00 -1.02 0.00 0.00 32.46 28.51 2jr5 n ARG 15 CO 0.00 0.00 0.00 -0.09 -1.52 0.00 0.00 177.63 176.02 2jr5 h ARG 16 N 7.12 0.26 0.00 5.56 9.65 -1.87 -3.47 114.38 131.62 2jr5 h ARG 16 Ca 0.40 -0.30 0.00 0.00 -1.10 0.00 0.00 59.98 58.98 2jr5 h ARG 16 Cb 0.83 0.09 0.00 0.00 -1.39 0.00 0.00 29.97 29.50 2jr5 h ARG 16 CO 1.42 1.02 0.00 0.41 2.80 0.00 0.00 179.97 185.62 2jr5 n GLY 17 N 0.98 0.64 3.56 2.80 0.00 -1.26 -5.09 105.19 106.82 2jr5 n GLY 17 Ca -0.05 -0.03 -0.39 0.00 0.00 0.00 0.00 46.02 45.56 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 0.00 2.62 0.37 1.61 0.00 -1.26 -4.83 119.30 117.81 2jr5 s MET 18 Ca 0.00 1.13 0.13 0.00 0.00 0.00 0.00 55.69 56.95 2jr5 s MET 18 Cb 0.00 -4.42 0.72 0.00 0.00 0.00 0.00 34.83 31.13 2jr5 s MET 18 CO 0.00 -2.70 1.82 -0.07 0.00 0.00 0.00 175.02 174.07 2jr5 h LEU 19 N 16.86 0.00 -2.00 4.11 3.38 -1.98 -2.03 115.31 133.64 2jr5 h LEU 19 Ca -0.28 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.69 2jr5 h LEU 19 Cb 1.20 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.95 2jr5 h LEU 19 CO 1.15 0.38 -0.01 -0.33 0.09 0.00 0.00 178.44 179.71 2jr5 h GLU 20 N 0.00 0.00 -0.00 1.13 5.08 -2.01 -1.63 114.58 117.15 2jr5 h GLU 20 Ca -0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2jr5 h GLU 20 Cb 0.67 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.92 2jr5 h GLU 20 CO 0.05 0.01 -0.33 1.28 -1.00 0.00 0.00 179.01 179.03 2jr5 n LEU 21 N -3.13 0.75 -0.27 1.33 4.77 -0.77 -3.96 117.00 115.72 2jr5 n LEU 21 Ca -0.01 -0.12 -0.06 0.00 -0.03 0.00 0.00 56.01 55.80 2jr5 n LEU 21 Cb 0.23 -0.19 0.06 0.00 -2.33 0.00 0.00 43.42 41.18 2jr5 n LEU 21 CO 0.25 0.15 1.05 -0.78 -1.33 0.00 0.00 177.39 176.73 2jr5 h ASP 22 N 0.66 1.02 0.99 -1.43 3.58 -1.33 0.36 116.42 120.26 2jr5 h ASP 22 Ca 0.00 -0.16 0.00 0.00 0.42 0.00 0.00 57.03 57.29 2jr5 h ASP 22 Cb 0.49 -0.26 0.00 0.00 1.72 0.00 0.00 39.33 41.28 2jr5 h ASP 22 CO 0.00 0.90 0.00 0.52 -2.88 0.00 0.00 179.24 177.78 2jr5 n VAL 23 N -4.35 0.18 -0.07 2.25 0.31 -1.25 -3.55 118.33 111.85 2jr5 n VAL 23 Ca 0.06 0.00 -0.07 0.00 -0.01 0.00 0.00 64.34 64.33 2jr5 n VAL 23 Cb 0.17 -0.57 -0.02 0.00 -0.91 0.00 0.00 33.84 32.50 2jr5 n VAL 23 CO 0.00 0.00 0.00 0.52 -1.32 0.00 0.00 176.83 176.03 2jr5 n VAL 24 N -1.59 1.22 -0.35 2.52 0.31 -0.57 -4.51 118.33 115.35 2jr5 n VAL 24 Ca 0.06 0.22 -0.03 0.00 -0.01 0.00 0.00 64.34 64.59 2jr5 n VAL 24 Cb 0.33 -2.21 0.10 0.00 -0.91 0.00 0.00 33.84 31.15 2jr5 n VAL 24 CO 0.00 0.00 0.00 0.40 -1.32 0.00 0.00 176.83 175.91 2jr5 h ILE 25 N -0.82 1.25 0.46 2.52 2.04 -0.49 -1.15 117.51 121.32 2jr5 h ILE 25 Ca 0.00 -0.46 -0.02 0.00 1.00 0.00 0.00 64.86 65.38 2jr5 h ILE 25 Cb 0.73 -0.14 0.00 0.00 -0.74 0.00 0.00 36.82 36.67 2jr5 h ILE 25 CO 0.00 0.24 -0.22 -0.03 0.00 0.00 0.00 178.15 178.14 2jr5 h MET 26 N 1.29 -0.60 -0.17 2.37 4.05 -1.75 0.29 114.93 120.41 2jr5 h MET 26 Ca 0.35 0.04 -0.18 0.00 -0.28 0.00 0.00 59.70 59.63 2jr5 h MET 26 Cb -0.14 0.14 -0.00 0.00 -0.80 0.00 0.00 31.60 30.80 2jr5 h MET 26 CO -0.07 -0.37 -0.63 -1.35 0.23 0.00 0.00 176.91 174.71 2jr5 h PRO 27 N -0.67 0.61 -0.37 0.39 0.11 -1.78 -3.16 132.00 127.13 2jr5 h PRO 27 Ca -0.06 -0.43 -0.03 0.00 0.11 0.00 0.00 66.00 65.59 2jr5 h PRO 27 Cb 0.50 0.07 -0.02 0.00 0.11 0.00 0.00 31.00 31.66 2jr5 h PRO 27 CO 0.10 1.05 0.11 0.74 -0.21 0.00 0.00 178.00 179.79 2jr5 h PHE 28 N 0.45 0.53 -0.39 0.65 -1.00 -1.10 -0.84 116.94 115.24 2jr5 h PHE 28 Ca -0.01 -0.03 0.05 0.00 2.81 0.00 0.00 57.97 60.80 2jr5 h PHE 28 Cb 1.20 -0.16 -0.05 0.00 3.61 0.00 0.00 35.95 40.55 2jr5 h PHE 28 CO 0.06 0.45 0.10 0.35 -1.61 0.00 0.00 178.31 177.66 2jr5 h PHE 29 N 0.52 0.18 -0.33 -0.55 3.57 -0.38 0.23 116.94 120.18 2jr5 h PHE 29 Ca 0.13 0.02 -0.07 0.00 3.53 0.00 0.00 57.97 61.58 2jr5 h PHE 29 Cb 0.17 -0.02 -0.02 0.00 2.79 0.00 0.00 35.95 38.87 2jr5 h PHE 29 CO 0.01 0.05 -0.08 0.93 -2.23 0.00 0.00 178.31 176.98 2jr5 h GLU 30 N 0.24 0.55 -0.04 1.11 5.08 -1.29 0.28 114.58 120.50 2jr5 h GLU 30 Ca 0.18 -0.15 -0.01 0.00 -1.00 0.00 0.00 59.36 58.39 2jr5 h GLU 30 Cb 0.20 -0.06 -0.00 0.00 0.50 0.00 0.00 28.75 29.38 2jr5 h GLU 30 CO -0.22 0.63 -0.01 0.93 -1.00 0.00 0.00 179.01 179.34 2jr5 h GLU 31 N 0.51 0.08 -0.09 2.33 5.08 -0.51 -2.95 114.58 119.03 2jr5 h GLU 31 Ca 0.10 -0.03 -0.20 0.00 -1.00 0.00 0.00 59.36 58.23 2jr5 h GLU 31 Cb 0.46 -0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.70 2jr5 h GLU 31 CO 0.02 0.45 -0.75 0.00 -1.00 0.00 0.00 179.01 177.73 2jr5 h PHE 33 N 0.34 0.71 0.00 0.00 3.57 -0.51 0.31 116.94 121.36 2jr5 h PHE 33 Ca -0.04 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.48 2jr5 h PHE 33 Cb 1.34 -0.22 0.00 0.00 2.79 0.00 0.00 35.95 39.86 2jr5 h PHE 33 CO 0.06 0.20 0.00 0.22 -2.23 0.00 0.00 178.31 176.55 2jr5 h ASP 34 N 0.54 0.00 -0.00 0.41 3.58 -1.33 -3.15 116.42 116.48 2jr5 h ASP 34 Ca 0.49 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.94 2jr5 h ASP 34 Cb 1.02 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.07 2jr5 h ASP 34 CO -0.23 0.00 -0.07 -1.20 -2.88 0.00 0.00 179.24 174.86 2jr5 n SER 35 N -3.05 0.64 -4.90 2.28 7.64 0.83 -5.05 113.62 112.01 2jr5 n SER 35 Ca 0.00 -0.82 -0.27 0.00 1.01 0.00 0.00 58.87 58.79 2jr5 n SER 35 Cb 0.27 0.55 -0.00 0.00 -1.01 0.00 0.00 64.21 64.01 2jr5 n SER 35 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 2jr5 n LEU 36 N -0.50 0.00 0.00 -3.43 4.77 0.29 -5.09 117.00 113.03 2jr5 n LEU 36 Ca 0.01 -2.96 -0.21 0.00 -0.03 0.00 0.00 56.01 52.83 2jr5 n LEU 36 Cb 0.06 -0.02 -0.07 0.00 -2.33 0.00 0.00 43.42 41.06 2jr5 n LEU 36 CO 0.04 -0.59 -0.12 0.35 -1.33 0.00 0.00 177.39 175.74 2jr5 n THR 37 N -1.79 0.00 -0.27 -5.08 -2.24 -1.26 -4.94 114.28 98.71 2jr5 n THR 37 Ca -0.03 -2.25 0.06 0.00 -2.27 0.00 0.00 64.05 59.56 2jr5 n THR 37 Cb 0.64 0.98 0.20 0.00 -2.10 0.00 0.00 70.33 70.06 2jr5 n THR 37 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 2jr5 h GLU 38 N 0.00 0.49 -0.13 -0.78 4.39 -1.99 0.26 114.58 116.83 2jr5 h GLU 38 Ca -0.25 -0.03 0.04 0.00 0.34 0.00 0.00 59.36 59.45 2jr5 h GLU 38 Cb 1.13 -0.11 -0.04 0.00 -0.10 0.00 0.00 28.75 29.63 2jr5 h GLU 38 CO 0.39 0.32 -0.10 0.66 -1.16 0.00 0.00 179.01 179.12 2jr5 h SER 39 N 0.50 -0.32 -0.19 1.42 4.64 -1.99 0.25 113.55 117.86 2jr5 h SER 39 Ca 0.43 0.07 -0.12 0.00 -0.47 0.00 0.00 61.79 61.70 2jr5 h SER 39 Cb 0.65 0.16 0.00 0.00 -0.31 0.00 0.00 62.40 62.90 2jr5 h SER 39 CO -0.39 -0.14 -0.35 -0.33 -0.87 0.00 0.00 176.83 174.75 2jr5 h GLU 40 N -0.11 0.58 -0.96 4.77 3.07 -1.69 -2.97 114.58 117.27 2jr5 h GLU 40 Ca 0.08 -0.36 0.05 0.00 -0.50 0.00 0.00 59.36 58.62 2jr5 h GLU 40 Cb 0.23 0.04 -0.06 0.00 -0.84 0.00 0.00 28.75 28.13 2jr5 h GLU 40 CO -0.20 0.98 0.62 1.96 -1.40 0.00 0.00 179.01 180.97 2jr5 h GLN 41 N 0.25 1.14 -0.40 2.33 4.20 -0.24 0.95 115.11 123.34 2jr5 h GLN 41 Ca 0.01 -0.07 -0.07 0.00 0.06 0.00 0.00 58.65 58.58 2jr5 h GLN 41 Cb 0.95 -0.26 -0.01 0.00 0.30 0.00 0.00 27.48 28.45 2jr5 h GLN 41 CO 0.08 0.76 -0.03 0.22 -0.67 0.00 0.00 178.83 179.19 2jr5 h ASP 42 N 1.18 0.72 -0.25 1.46 1.82 -0.53 -0.95 116.42 119.88 2jr5 h ASP 42 Ca 0.39 -0.32 -0.07 0.00 -0.39 0.00 0.00 57.03 56.64 2jr5 h ASP 42 Cb 0.06 -0.19 -0.02 0.00 0.68 0.00 0.00 39.33 39.85 2jr5 h ASP 42 CO -0.14 0.87 -0.07 -0.78 -1.61 0.00 0.00 179.24 177.51 2jr5 h ASP 43 N 0.55 0.59 -0.02 2.28 3.58 -1.23 -0.75 116.42 121.42 2jr5 h ASP 43 Ca 0.11 -0.15 -0.00 0.00 0.42 0.00 0.00 57.03 57.41 2jr5 h ASP 43 Cb 0.52 -0.16 -0.00 0.00 1.72 0.00 0.00 39.33 41.41 2jr5 h ASP 43 CO 0.03 0.71 0.00 0.15 -2.88 0.00 0.00 179.24 177.25 2jr5 h PHE 44 N 0.57 0.04 -0.53 0.28 3.57 -0.59 -2.11 116.94 118.16 2jr5 h PHE 44 Ca 0.11 -0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.60 2jr5 h PHE 44 Cb 0.47 -0.01 -0.03 0.00 2.79 0.00 0.00 35.95 39.18 2jr5 h PHE 44 CO 0.02 0.27 0.30 0.28 -2.23 0.00 0.00 178.31 176.95 2jr5 h VAL 45 N -0.21 1.17 -0.96 1.41 2.07 -0.92 -2.20 116.25 116.62 2jr5 h VAL 45 Ca 0.01 -0.42 0.03 0.00 0.82 0.00 0.00 66.70 67.14 2jr5 h VAL 45 Cb 0.25 0.49 -0.05 0.00 -1.52 0.00 0.00 31.29 30.46 2jr5 h VAL 45 CO 0.00 0.18 0.63 0.00 0.02 0.00 0.00 177.57 178.40 2jr5 h ALA 46 N 1.14 1.38 -0.37 1.67 0.00 -1.11 -2.09 119.26 119.86 2jr5 h ALA 46 Ca 0.19 -0.05 -0.10 0.00 0.00 0.00 0.00 54.91 54.95 2jr5 h ALA 46 Cb 0.03 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.46 2jr5 h ALA 46 CO -0.03 0.53 -0.19 1.25 0.00 0.00 0.00 179.25 180.81 2jr5 h LEU 47 N 1.22 0.72 -2.21 0.00 5.85 -0.96 -2.80 115.31 117.13 2jr5 h LEU 47 Ca 0.38 -0.24 -0.01 0.00 0.84 0.00 0.00 57.88 58.85 2jr5 h LEU 47 Cb -0.00 -0.20 -0.00 0.00 0.37 0.00 0.00 40.66 40.83 2jr5 h LEU 47 CO -0.11 0.91 -0.05 -0.07 -0.34 0.00 0.00 178.44 178.78 2jr5 h LEU 48 N 0.63 0.00 -0.09 2.25 3.38 -0.77 -0.27 115.31 120.44 2jr5 h LEU 48 Ca 0.10 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.07 2jr5 h LEU 48 Cb 0.67 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.42 2jr5 h LEU 48 CO 0.05 0.05 0.00 -0.62 0.09 0.00 0.00 178.44 178.01 2jr5 n GLU 49 N -3.36 0.16 -2.97 1.13 1.02 -1.05 -4.83 120.64 110.73 2jr5 n GLU 49 Ca -0.02 0.18 -0.18 0.00 -0.02 0.00 0.00 57.16 57.13 2jr5 n GLU 49 Cb 0.19 -1.71 0.02 0.00 -0.02 0.00 0.00 31.44 29.91 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 -3.96 5.58 0.79 1.62 0.01 -0.11 -5.10 113.70 112.53 2jr5 s SER 50 Ca 0.10 -0.41 -0.11 0.00 1.31 0.00 0.00 55.95 56.85 2jr5 s SER 50 Cb 0.14 -0.61 0.07 0.00 0.21 0.00 0.00 66.02 65.83 2jr5 s SER 50 CO 0.53 -0.84 1.10 -0.62 0.41 0.00 0.00 173.24 173.82 2jr5 s ASP 51 N -4.38 4.23 -0.50 2.44 2.15 -1.26 -5.01 116.67 114.34 2jr5 s ASP 51 Ca 0.56 1.91 0.05 0.00 0.43 0.00 0.00 52.55 55.49 2jr5 s ASP 51 Cb -0.10 -2.53 0.40 0.00 -0.30 0.00 0.00 42.92 40.39 2jr5 s ASP 51 CO 0.34 -2.22 1.12 -0.90 -0.17 0.00 0.00 175.17 173.34 2jr5 n ASP 52 N -3.59 4.82 -0.09 -0.34 5.75 -1.26 -4.73 116.55 117.12 2jr5 n ASP 52 Ca 0.10 -3.72 -0.17 0.00 -0.01 0.00 0.00 54.79 50.99 2jr5 n ASP 52 Cb 0.53 -0.52 -0.10 0.00 -1.03 0.00 0.00 41.12 39.99 2jr5 n ASP 52 CO 0.00 0.00 0.00 1.55 -0.11 0.00 0.00 177.20 178.64 2jr5 h PRO 53 N 2.71 0.00 -0.11 0.11 0.14 -1.98 -2.80 132.00 130.07 2jr5 h PRO 53 Ca 0.28 0.00 -0.12 0.00 0.14 0.00 0.00 66.00 66.29 2jr5 h PRO 53 Cb 0.78 0.00 -0.01 0.00 0.14 0.00 0.00 31.00 31.90 2jr5 h PRO 53 CO 0.87 0.86 -0.48 0.38 0.14 0.00 0.00 178.00 179.77 2jr5 h ASP 54 N -1.00 0.29 0.04 1.44 2.03 -1.91 -0.89 116.42 116.41 2jr5 h ASP 54 Ca -0.19 -0.14 -0.00 0.00 -0.73 0.00 0.00 57.03 55.97 2jr5 h ASP 54 Cb 1.07 -0.08 0.00 0.00 -0.83 0.00 0.00 39.33 39.49 2jr5 h ASP 54 CO -0.11 0.73 -0.02 0.25 -1.03 0.00 0.00 179.24 179.05 2jr5 h LEU 55 N 0.21 -0.05 -1.35 0.15 6.46 -1.85 -2.23 115.31 116.67 2jr5 h LEU 55 Ca 0.01 -0.01 -0.04 0.00 -0.12 0.00 0.00 57.88 57.72 2jr5 h LEU 55 Cb 0.93 0.01 -0.01 0.00 -0.73 0.00 0.00 40.66 40.86 2jr5 h LEU 55 CO 0.08 -0.02 -0.04 0.15 -0.62 0.00 0.00 178.44 177.99 2jr5 h PHE 56 N -0.07 0.40 -0.42 1.25 3.57 -1.34 -2.74 116.94 117.59 2jr5 h PHE 56 Ca -0.01 -0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.46 2jr5 h PHE 56 Cb 0.05 -0.12 -0.02 0.00 2.79 0.00 0.00 35.95 38.65 2jr5 h PHE 56 CO -0.07 0.44 0.28 0.00 -2.23 0.00 0.00 178.31 176.72 2jr5 h ALA 57 N 1.59 0.54 0.00 2.41 0.00 -0.65 0.06 119.26 123.21 2jr5 h ALA 57 Ca 0.08 -0.03 -0.13 0.00 0.00 0.00 0.00 54.91 54.83 2jr5 h ALA 57 Cb 0.31 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 2jr5 h ALA 57 CO 0.01 -0.01 -0.62 -1.49 0.00 0.00 0.00 179.25 177.14 2jr5 h TRP 58 N 0.57 0.00 -0.29 0.00 4.06 -1.23 0.27 115.95 119.32 2jr5 h TRP 58 Ca 0.16 0.00 -0.05 0.00 2.06 0.00 0.00 58.89 61.05 2jr5 h TRP 58 Cb -0.06 0.00 -0.01 0.00 -1.00 0.00 0.00 29.16 28.09 2jr5 h TRP 58 CO -0.05 0.62 -0.02 0.28 -3.56 0.00 0.00 178.44 175.71 2jr5 h VAL 59 N 0.00 1.27 0.00 1.49 2.07 -1.15 -3.04 116.25 116.89 2jr5 h VAL 59 Ca -0.01 -1.00 0.00 0.00 0.82 0.00 0.00 66.70 66.52 2jr5 h VAL 59 Cb 1.19 1.33 0.00 0.00 -1.52 0.00 0.00 31.29 32.29 2jr5 h VAL 59 CO 0.08 0.32 0.00 0.00 0.02 0.00 0.00 177.57 177.99 2jr5 h MET 60 N 0.32 0.00 -0.69 1.57 -0.00 -0.90 -3.47 114.93 111.75 2jr5 h MET 60 Ca 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.78 2jr5 h MET 60 Cb 0.47 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.07 2jr5 h MET 60 CO 0.02 0.00 0.00 0.41 -0.00 0.00 0.00 176.91 177.34 2jr5 n GLY 61 N 0.96 0.96 2.92 -3.00 0.00 0.04 -5.05 105.19 102.03 2jr5 n GLY 61 Ca 0.04 -0.51 -0.09 0.00 0.00 0.00 0.00 46.02 45.46 2jr5 n GLY 61 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 2jr5 s HIS 62 N -2.69 -0.91 -3.28 1.61 5.65 0.72 -5.01 115.29 111.37 2jr5 s HIS 62 Ca 0.00 -0.46 0.00 0.00 0.25 0.00 0.00 55.06 54.85 2jr5 s HIS 62 Cb 0.00 -0.08 0.00 0.00 -1.18 0.00 0.00 32.58 31.32 2jr5 s HIS 62 CO 0.00 -1.07 0.00 0.41 -0.65 0.00 0.00 174.74 173.43 2jr5 n GLY 63 N 4.12 -1.77 3.22 1.59 0.00 -1.26 -4.58 105.19 106.52 2jr5 n GLY 63 Ca 0.13 -1.14 -0.12 0.00 0.00 0.00 0.00 46.02 44.88 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 -1.62 1.24 0.16 1.61 1.70 -1.26 -4.91 118.95 115.87 2jr5 s ARG 64 Ca 0.00 -1.64 -0.21 0.00 -0.47 0.00 0.00 55.73 53.41 2jr5 s ARG 64 Cb 0.00 0.28 0.06 0.00 -0.57 0.00 0.00 34.95 34.72 2jr5 s ARG 64 CO 0.00 -0.41 0.55 0.00 -1.08 0.00 0.00 175.30 174.36 2jr5 h GLU 66 N 2.10 0.16 -5.09 0.00 4.39 -2.03 -3.45 114.58 110.67 2jr5 h GLU 66 Ca -0.33 -0.28 -0.67 0.00 0.34 0.00 0.00 59.36 58.42 2jr5 h GLU 66 Cb 1.29 0.10 -0.34 0.00 -0.10 0.00 0.00 28.75 29.71 2jr5 h GLU 66 CO 0.40 0.98 -0.85 1.21 -1.16 0.00 0.00 179.01 179.59 2jr5 s ASN 67 N -6.77 3.26 0.18 1.42 3.84 -1.26 -4.98 114.94 110.62 2jr5 s ASN 67 Ca -0.07 -0.61 0.24 0.00 0.21 0.00 0.00 52.86 52.63 2jr5 s ASN 67 Cb 0.08 -1.50 0.91 0.00 -0.55 0.00 0.00 41.25 40.18 2jr5 s ASN 67 CO 0.84 0.02 1.74 0.18 -2.79 0.00 0.00 177.10 177.09 2jr5 n LEU 68 N 4.50 0.58 -0.23 3.21 4.77 -1.26 -3.00 117.00 125.56 2jr5 n LEU 68 Ca -0.20 0.59 0.02 0.00 -0.03 0.00 0.00 56.01 56.39 2jr5 n LEU 68 Cb 0.50 -0.45 0.26 0.00 -2.33 0.00 0.00 43.42 41.40 2jr5 n LEU 68 CO 0.27 -0.30 1.24 1.23 -1.33 0.00 0.00 177.39 178.49 2jr5 h GLY 69 N 3.56 1.11 1.50 -0.72 0.00 -2.01 -0.31 103.07 106.19 2jr5 h GLY 69 Ca 0.00 -0.39 -0.11 0.00 0.00 0.00 0.00 47.33 46.83 2jr5 h GLY 69 CO 0.00 0.34 -0.29 1.41 0.00 0.00 0.00 176.54 178.00 2jr5 h LEU 70 N 0.98 0.59 -0.94 3.11 3.38 -1.93 -3.07 115.31 117.42 2jr5 h LEU 70 Ca 0.31 -0.22 -0.11 0.00 0.09 0.00 0.00 57.88 57.95 2jr5 h LEU 70 Cb 0.02 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 40.60 2jr5 h LEU 70 CO -0.09 0.85 -0.45 0.00 0.09 0.00 0.00 178.44 178.84 2jr5 h ALA 71 N 1.19 1.11 -0.67 1.53 0.00 -1.30 -3.17 119.26 117.95 2jr5 h ALA 71 Ca 0.06 -0.43 0.06 0.00 0.00 0.00 0.00 54.91 54.60 2jr5 h ALA 71 Cb 0.75 -0.09 -0.05 0.00 0.00 0.00 0.00 17.79 18.40 2jr5 h ALA 71 CO 0.06 0.61 0.37 0.00 0.00 0.00 0.00 179.25 180.29 2jr5 h ALA 72 N 1.40 0.89 0.00 0.00 0.00 -1.01 -1.37 119.26 119.16 2jr5 h ALA 72 Ca 0.01 0.02 -0.12 0.00 0.00 0.00 0.00 54.91 54.81 2jr5 h ALA 72 Cb 0.86 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.50 2jr5 h ALA 72 CO 0.07 0.05 -0.58 0.00 0.00 0.00 0.00 179.25 178.79 2jr5 h MET 73 N 0.69 0.00 -0.70 0.00 -0.00 -1.66 -3.07 114.93 110.19 2jr5 h MET 73 Ca 0.30 0.00 -0.04 0.00 -0.00 0.00 0.00 59.70 59.96 2jr5 h MET 73 Cb 0.18 0.00 -0.03 0.00 -0.00 0.00 0.00 31.60 31.75 2jr5 h MET 73 CO -0.18 0.58 0.27 0.28 -0.00 0.00 0.00 176.91 177.86 2jr5 h VAL 74 N 0.00 1.24 -0.88 -0.10 2.07 -1.25 -2.08 116.25 115.25 2jr5 h VAL 74 Ca -0.01 -0.76 0.11 0.00 0.82 0.00 0.00 66.70 66.86 2jr5 h VAL 74 Cb 1.13 0.41 -0.08 0.00 -1.52 0.00 0.00 31.29 31.24 2jr5 h VAL 74 CO 0.07 0.30 0.51 -0.78 0.02 0.00 0.00 177.57 177.70 2jr5 h ASP 75 N 1.01 0.73 -0.39 0.57 3.58 -1.29 0.11 116.42 120.74 2jr5 h ASP 75 Ca 0.23 0.05 -0.14 0.00 0.42 0.00 0.00 57.03 57.59 2jr5 h ASP 75 Cb 0.20 -0.09 -0.01 0.00 1.72 0.00 0.00 39.33 41.15 2jr5 h ASP 75 CO -0.02 0.40 -0.31 0.11 -2.88 0.00 0.00 179.24 176.54 2jr5 h LYS 76 N 0.83 0.92 0.09 0.28 1.79 -1.47 0.92 116.57 119.94 2jr5 h LYS 76 Ca 0.43 -0.44 -0.00 0.00 -2.18 0.00 0.00 60.65 58.46 2jr5 h LYS 76 Cb 0.42 -0.01 0.00 0.00 -1.58 0.00 0.00 32.23 31.07 2jr5 h LYS 76 CO -0.26 1.10 -0.04 0.82 -1.08 0.00 0.00 179.45 179.98 2jr5 h ILE 77 N 0.78 1.00 -0.67 1.86 1.08 -0.78 -1.54 117.51 119.25 2jr5 h ILE 77 Ca 0.08 -0.32 -0.01 0.00 -0.39 0.00 0.00 64.86 64.21 2jr5 h ILE 77 Cb 0.89 1.22 -0.03 0.00 -3.07 0.00 0.00 36.82 35.82 2jr5 h ILE 77 CO 0.08 0.08 0.37 0.58 -0.69 0.00 0.00 178.15 178.57 2jr5 h VAL 78 N -0.26 1.21 -0.41 1.67 2.07 -0.71 0.16 116.25 119.98 2jr5 h VAL 78 Ca -0.01 -0.52 0.01 0.00 0.82 0.00 0.00 66.70 67.00 2jr5 h VAL 78 Cb 0.22 0.34 -0.02 0.00 -1.52 0.00 0.00 31.29 30.31 2jr5 h VAL 78 CO 0.02 0.23 0.26 0.00 0.02 0.00 0.00 177.57 178.10 2jr5 h ALA 79 N 1.18 0.51 -0.16 1.67 0.00 -0.74 0.34 119.26 122.06 2jr5 h ALA 79 Ca 0.23 -0.02 -0.16 0.00 0.00 0.00 0.00 54.91 54.96 2jr5 h ALA 79 Cb 0.04 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 2jr5 h ALA 79 CO -0.04 -0.05 -0.57 1.25 0.00 0.00 0.00 179.25 179.85 2jr5 h HIS 80 N 0.53 0.64 -0.24 0.00 6.17 -0.99 -3.08 115.15 118.18 2jr5 h HIS 80 Ca 0.15 -0.23 -0.14 0.00 0.71 0.00 0.00 60.37 60.86 2jr5 h HIS 80 Cb -0.05 -0.12 -0.01 0.00 2.52 0.00 0.00 27.41 29.76 2jr5 h HIS 80 CO -0.05 0.95 -0.41 -0.97 0.71 0.00 0.00 177.93 178.15 2jr5 h ASN 81 N 0.38 0.61 -0.97 3.26 -1.24 -0.34 -3.31 115.58 113.98 2jr5 h ASN 81 Ca 0.00 -0.28 0.13 0.00 0.71 0.00 0.00 56.30 56.86 2jr5 h ASN 81 Cb 1.11 -0.17 -0.09 0.00 0.73 0.00 0.00 38.32 39.90 2jr5 h ASN 81 CO 0.10 0.95 0.59 0.25 -1.29 0.00 0.00 177.43 178.04 2jr5 h LEU 82 N 0.47 0.85 -0.11 0.34 6.46 -0.24 -0.87 115.31 122.20 2jr5 h LEU 82 Ca 0.04 0.06 -0.02 0.00 -0.12 0.00 0.00 57.88 57.83 2jr5 h LEU 82 Cb 0.92 -0.11 -0.00 0.00 -0.73 0.00 0.00 40.66 40.74 2jr5 h LEU 82 CO 0.08 0.43 -0.02 0.77 -0.62 0.00 0.00 178.44 179.09 2jr5 h SER 83 N 0.91 0.21 0.74 1.25 4.64 -1.69 0.18 113.55 119.80 2jr5 h SER 83 Ca 0.49 -0.34 -0.04 0.00 -0.47 0.00 0.00 61.79 61.43 2jr5 h SER 83 Cb 0.53 -0.06 -0.01 0.00 -0.31 0.00 0.00 62.40 62.56 2jr5 h SER 83 CO -0.29 0.50 -0.20 0.07 -0.87 0.00 0.00 176.83 176.05 2jr5 h LYS 84 N -0.09 0.00 0.13 4.77 2.10 -1.59 -1.28 116.57 120.60 2jr5 h LYS 84 Ca 0.03 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.67 2jr5 h LYS 84 Cb 0.41 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.74 2jr5 h LYS 84 CO 0.01 0.20 -0.06 0.28 -2.00 0.00 0.00 179.45 177.88 2jr5 h VAL 85 N 0.00 0.85 0.00 0.07 2.07 -0.91 -3.29 116.25 115.05 2jr5 h VAL 85 Ca -0.00 -1.27 0.00 0.00 0.82 0.00 0.00 66.70 66.25 2jr5 h VAL 85 Cb 0.62 1.49 0.00 0.00 -1.52 0.00 0.00 31.29 31.88 2jr5 h VAL 85 CO 0.03 0.24 0.00 -1.14 0.02 0.00 0.00 177.57 176.72 2jr5 n ARG 86 N -4.87 0.01 -0.27 1.57 0.63 0.03 -2.11 116.66 111.65 2jr5 n ARG 86 Ca -0.07 0.25 -0.05 0.00 -0.92 0.00 0.00 57.85 57.06 2jr5 n ARG 86 Cb 0.26 -1.52 0.06 0.00 0.45 0.00 0.00 32.46 31.71 2jr5 n ARG 86 CO 0.00 0.00 0.00 1.25 -2.51 0.00 0.00 177.63 176.37 2jr5 h LEU 87 N 0.00 0.87 -2.37 6.15 5.85 -1.30 -3.49 115.31 121.03 2jr5 h LEU 87 Ca 0.00 -0.04 0.00 0.00 0.84 0.00 0.00 57.88 58.68 2jr5 h LEU 87 Cb 0.27 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.07 2jr5 h LEU 87 CO 0.00 0.65 -1.03 -0.62 -0.34 0.00 0.00 178.44 177.09 2jr5 n GLU 88 N -4.54 -3.01 -4.30 1.25 1.02 -0.90 -5.06 120.64 105.10 2jr5 n GLU 88 Ca 0.07 2.49 -0.19 0.00 -0.02 0.00 0.00 57.16 59.51 2jr5 n GLU 88 Cb 0.03 -4.51 -0.15 0.00 -0.02 0.00 0.00 31.44 26.79 2jr5 n GLU 88 CO 0.00 0.00 0.00 -1.58 1.18 0.00 0.00 177.13 176.73 2jr5 s HIS 89 N -1.41 0.77 -0.32 -0.32 2.46 -1.26 -5.09 115.29 110.12 2jr5 s HIS 89 Ca -0.03 -0.17 -0.28 0.00 0.47 0.00 0.00 55.06 55.05 2jr5 s HIS 89 Cb 0.00 -0.54 -0.03 0.00 -0.13 0.00 0.00 32.58 31.88 2jr5 s HIS 89 CO 0.64 -0.06 1.98 -1.01 -2.47 0.00 0.00 174.74 173.81 2jr5 s HIS 90 N 0.10 1.54 0.00 3.88 3.76 -1.26 -4.56 115.29 118.75 2jr5 s HIS 90 Ca -0.01 0.68 0.00 0.00 -0.15 0.00 0.00 55.06 55.58 2jr5 s HIS 90 Cb -0.06 -4.02 0.00 0.00 1.11 0.00 0.00 32.58 29.60 2jr5 s HIS 90 CO 0.00 -3.24 0.00 1.58 -0.85 0.00 0.00 174.74 172.23 2jr5 n HIS 91 N 11.32 0.00 0.10 1.40 -0.00 -1.26 -5.06 115.22 121.72 2jr5 n HIS 91 Ca 0.26 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.98 2jr5 n HIS 91 Cb 0.47 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.46 2jr5 n HIS 91 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2jr5 n HIS 92 N -0.61 -3.34 0.00 1.57 -0.00 -1.26 -5.14 115.22 106.44 2jr5 n HIS 92 Ca 0.00 0.69 0.00 0.00 -0.00 0.00 0.00 57.72 58.41 2jr5 n HIS 92 Cb 0.00 1.99 0.00 0.00 -0.00 0.00 0.00 29.99 31.98 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 -3.11 0.00 -1.84 1.57 -0.00 -1.26 -5.23 115.22 105.35 2jr5 n HIS 93 Ca 0.00 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.18 2jr5 n HIS 93 Cb 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 29.87 2jr5 n HIS 93 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52