#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2job s ALA 2 N 0.00 3.97 -0.29 0.62 0.00 -1.26 -4.87 121.76 119.93 2job s ALA 2 Ca 0.00 -3.55 -0.00 0.00 0.00 0.00 0.00 51.96 48.41 2job s ALA 2 Cb 0.00 -2.86 0.00 0.00 0.00 0.00 0.00 23.12 20.26 2job s ALA 2 CO 0.00 -2.15 0.01 0.98 0.00 0.00 0.00 175.76 174.60 2job n TYR 3 N 3.00 -3.76 -4.36 0.00 4.19 -1.26 -5.04 117.16 109.93 2job n TYR 3 Ca 0.15 1.66 -0.26 0.00 3.31 0.00 0.00 57.90 62.76 2job n TYR 3 Cb 0.38 -3.83 -0.10 0.00 0.49 0.00 0.00 39.34 36.29 2job n TYR 3 CO 0.00 0.00 0.00 0.54 0.91 0.00 0.00 176.86 178.31 2job s VAL 4 N -1.61 2.84 0.36 2.97 0.11 -1.26 -5.12 120.40 118.69 2job s VAL 4 Ca 0.00 -1.93 -0.22 0.00 -2.93 0.00 0.00 61.98 56.91 2job s VAL 4 Cb -0.00 -2.42 -0.10 0.00 -1.53 0.00 0.00 36.38 32.33 2job s VAL 4 CO 0.74 -0.19 0.89 -1.10 -3.33 0.00 0.00 175.10 172.11 2job s GLN 5 N -2.99 4.31 -0.28 1.54 -0.21 -1.26 -4.97 119.66 115.81 2job s GLN 5 Ca 0.25 1.10 0.11 0.00 0.02 0.00 0.00 55.36 56.83 2job s GLN 5 Cb -0.08 -2.48 0.34 0.00 1.00 0.00 0.00 33.01 31.79 2job s GLN 5 CO 0.14 0.14 1.40 0.41 -2.12 0.00 0.00 175.29 175.26 2job n GLY 6 N -0.08 1.64 0.33 3.09 0.00 -1.26 -4.97 105.19 103.94 2job n GLY 6 Ca 0.04 -0.14 -0.02 0.00 0.00 0.00 0.00 46.02 45.90 2job n GLY 6 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 173.32 174.81 2job h TRP 7 N 0.82 0.93 -0.63 1.61 4.06 -2.00 -2.05 115.95 118.70 2job h TRP 7 Ca -0.42 -0.04 -0.05 0.00 2.06 0.00 0.00 58.89 60.45 2job h TRP 7 Cb 1.28 -0.29 -0.03 0.00 -1.00 0.00 0.00 29.16 29.12 2job h TRP 7 CO -0.09 0.69 0.21 1.49 -3.56 0.00 0.00 178.44 177.17 2job h GLU 8 N 0.93 0.96 -0.81 0.49 4.22 -1.99 -1.78 114.58 116.60 2job h GLU 8 Ca 0.23 -0.20 -0.03 0.00 0.08 0.00 0.00 59.36 59.44 2job h GLU 8 Cb 0.11 -0.14 -0.04 0.00 0.50 0.00 0.00 28.75 29.18 2job h GLU 8 CO -0.03 0.84 0.40 0.00 -2.18 0.00 0.00 179.01 178.04 2job h ALA 9 N 1.08 1.16 -0.55 2.92 0.00 -1.81 0.20 119.26 122.26 2job h ALA 9 Ca 0.20 -0.15 -0.06 0.00 0.00 0.00 0.00 54.91 54.90 2job h ALA 9 Cb 0.27 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 2job h ALA 9 CO -0.01 0.64 0.10 0.28 0.00 0.00 0.00 179.25 180.26 2job h VAL 10 N 1.16 1.25 -0.30 0.00 2.07 -1.02 0.36 116.25 119.77 2job h VAL 10 Ca 0.28 -0.94 -0.13 0.00 0.82 0.00 0.00 66.70 66.73 2job h VAL 10 Cb 0.11 0.81 -0.01 0.00 -1.52 0.00 0.00 31.29 30.67 2job h VAL 10 CO -0.04 0.34 -0.36 0.00 0.02 0.00 0.00 177.57 177.54 2job h ALA 11 N 1.00 0.81 -0.58 1.67 0.00 -0.89 -2.22 119.26 119.05 2job h ALA 11 Ca 0.17 -0.43 -0.10 0.00 0.00 0.00 0.00 54.91 54.55 2job h ALA 11 Cb 0.39 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 2job h ALA 11 CO 0.01 0.65 -0.03 0.00 0.00 0.00 0.00 179.25 179.87 2job h ALA 12 N 1.04 0.84 -0.62 0.00 0.00 -0.29 -1.78 119.26 118.45 2job h ALA 12 Ca 0.06 -0.32 -0.07 0.00 0.00 0.00 0.00 54.91 54.58 2job h ALA 12 Cb 0.88 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.43 2job h ALA 12 CO 0.08 0.67 0.13 0.00 0.00 0.00 0.00 179.25 180.12 2job h ALA 13 N 1.01 0.82 -0.80 0.00 0.00 -0.77 -1.40 119.26 118.12 2job h ALA 13 Ca 0.16 -0.24 -0.03 0.00 0.00 0.00 0.00 54.91 54.80 2job h ALA 13 Cb 0.59 -0.24 -0.04 0.00 0.00 0.00 0.00 17.79 18.10 2job h ALA 13 CO 0.04 0.55 0.39 0.28 0.00 0.00 0.00 179.25 180.51 2job h VAL 14 N 0.92 1.25 -0.72 0.00 2.07 -1.18 -1.54 116.25 117.06 2job h VAL 14 Ca 0.19 -0.70 -0.06 0.00 0.82 0.00 0.00 66.70 66.96 2job h VAL 14 Cb 0.38 0.23 -0.03 0.00 -1.52 0.00 0.00 31.29 30.35 2job h VAL 14 CO 0.01 0.30 0.22 0.00 0.02 0.00 0.00 177.57 178.12 2job h ALA 15 N 1.20 1.04 -0.81 1.67 0.00 -0.96 -2.34 119.26 119.06 2job h ALA 15 Ca 0.28 -0.22 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 2job h ALA 15 Cb 0.11 -0.28 -0.04 0.00 0.00 0.00 0.00 17.79 17.58 2job h ALA 15 CO -0.04 0.65 0.38 0.77 0.00 0.00 0.00 179.25 181.01 2job h SER 16 N 1.06 1.07 -0.58 0.00 0.02 -0.65 -2.27 113.55 112.19 2job h SER 16 Ca 0.23 -0.13 -0.05 0.00 -0.84 0.00 0.00 61.79 61.00 2job h SER 16 Cb 0.30 -0.28 -0.03 0.00 0.14 0.00 0.00 62.40 62.53 2job h SER 16 CO -0.01 0.91 0.20 0.50 -1.14 0.00 0.00 176.83 177.29 2job h LYS 17 N 1.16 0.93 -0.67 3.45 1.63 -0.82 -2.40 116.57 119.85 2job h LYS 17 Ca 0.28 -0.18 -0.02 0.00 -0.85 0.00 0.00 60.65 59.88 2job h LYS 17 Cb 0.14 -0.15 -0.03 0.00 -0.60 0.00 0.00 32.23 31.59 2job h LYS 17 CO -0.03 0.80 0.33 0.82 -3.45 0.00 0.00 179.45 177.92 2job h ILE 18 N 0.91 1.21 -0.11 2.00 2.04 -0.91 0.33 117.51 122.98 2job h ILE 18 Ca 0.20 -0.59 -0.01 0.00 1.00 0.00 0.00 64.86 65.47 2job h ILE 18 Cb 0.25 0.35 -0.00 0.00 -0.74 0.00 0.00 36.82 36.67 2job h ILE 18 CO -0.01 0.25 0.04 0.58 0.00 0.00 0.00 178.15 179.01 2job h VAL 19 N 0.94 1.16 0.00 1.67 2.07 -1.15 0.53 116.25 121.48 2job h VAL 19 Ca 0.23 -0.50 0.00 0.00 0.82 0.00 0.00 66.70 67.26 2job h VAL 19 Cb 0.08 1.29 0.00 0.00 -1.52 0.00 0.00 31.29 31.14 2job h VAL 19 CO -0.03 0.15 0.00 1.23 0.02 0.00 0.00 177.57 178.93 2job h GLY 20 N 0.00 0.00 0.06 2.17 0.00 -1.26 -3.21 103.07 100.84 2job h GLY 20 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.37 2job h GLY 20 CO -0.00 0.00 -1.63 -0.10 0.00 0.00 0.00 176.54 174.81 2job n LEU 21 N -2.37 0.34 -4.75 3.11 7.94 0.11 -4.96 117.00 116.43 2job n LEU 21 Ca 0.04 -0.13 -0.41 0.00 -1.11 0.00 0.00 56.01 54.40 2job n LEU 21 Cb 0.39 -0.01 -0.03 0.00 0.53 0.00 0.00 43.42 44.30 2job n LEU 21 CO 0.28 0.07 0.95 0.86 -1.11 0.00 0.00 177.39 178.45 2job s TRP 22 N -3.35 3.24 0.00 1.96 -0.00 0.18 -4.59 118.94 116.38 2job s TRP 22 Ca -0.03 1.35 0.00 0.00 -0.00 0.00 0.00 56.10 57.43 2job s TRP 22 Cb 0.14 -3.58 0.00 0.00 -0.00 0.00 0.00 33.47 30.03 2job s TRP 22 CO 0.89 -1.68 0.00 -2.13 -0.00 0.00 0.00 176.95 174.03 2job n ARG 23 N 1.83 2.79 -0.29 5.86 0.63 0.55 -4.97 116.66 123.06 2job n ARG 23 Ca 0.03 0.00 0.11 0.00 -0.92 0.00 0.00 57.85 57.07 2job n ARG 23 Cb 0.43 0.00 0.26 0.00 0.45 0.00 0.00 32.46 33.60 2job n ARG 23 CO 0.00 0.00 0.00 -0.91 -2.51 0.00 0.00 177.63 174.21 2job h ASN 24 N 0.00 -0.07 -0.00 6.15 2.35 -1.96 -3.34 115.58 118.71 2job h ASN 24 Ca 0.00 0.20 -0.14 0.00 -0.55 0.00 0.00 56.30 55.81 2job h ASN 24 Cb 0.00 0.28 -0.14 0.00 0.05 0.00 0.00 38.32 38.51 2job h ASN 24 CO 0.00 -0.16 -0.31 -1.84 -1.65 0.00 0.00 177.43 173.48 2job n GLU 25 N -5.25 0.25 -3.74 0.81 0.28 -1.26 -4.90 120.64 106.83 2job n GLU 25 Ca 0.20 -1.07 -0.10 0.00 -0.16 0.00 0.00 57.16 56.03 2job n GLU 25 Cb 0.64 0.47 -0.05 0.00 1.43 0.00 0.00 31.44 33.93 2job n GLU 25 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 177.13 177.18 2job s LYS 26 N 0.01 1.20 -0.15 3.44 2.20 -1.25 -3.93 119.74 121.25 2job s LYS 26 Ca 0.02 -0.86 -0.24 0.00 -0.36 0.00 0.00 55.97 54.53 2job s LYS 26 Cb 0.09 0.47 0.06 0.00 -1.51 0.00 0.00 37.83 36.94 2job s LYS 26 CO -0.03 -0.48 0.61 -0.08 -0.36 0.00 0.00 175.35 175.02 2job s THR 27 N -3.86 0.01 -0.40 3.43 -1.32 -0.30 -0.33 115.64 112.87 2job s THR 27 Ca 0.08 -0.05 -0.13 0.00 -1.21 0.00 0.00 61.69 60.38 2job s THR 27 Cb 0.01 -0.89 0.03 0.00 -1.51 0.00 0.00 72.50 70.14 2job s THR 27 CO -0.06 -0.03 0.26 -1.61 -2.21 0.00 0.00 174.62 170.97 2job s GLU 28 N -0.33 2.87 -0.13 7.08 0.41 -1.26 -0.04 118.70 127.30 2job s GLU 28 Ca -0.05 -1.10 -0.00 0.00 -0.41 0.00 0.00 54.97 53.41 2job s GLU 28 Cb -0.03 -3.86 -0.02 0.00 -1.78 0.00 0.00 34.13 28.44 2job s GLU 28 CO 0.04 -0.76 -0.13 -0.51 -0.49 0.00 0.00 175.26 173.41 2job s LEU 29 N 1.60 2.72 -1.49 1.80 1.43 -0.38 -4.60 118.68 119.76 2job s LEU 29 Ca 0.03 -0.32 -0.00 0.00 -1.03 0.00 0.00 54.13 52.81 2job s LEU 29 Cb -0.20 -1.61 0.00 0.00 0.03 0.00 0.00 46.19 44.41 2job s LEU 29 CO 0.08 0.17 0.04 -0.11 0.23 0.00 0.00 176.35 176.76 2job n LEU 30 N 3.48 -1.67 -0.62 1.79 7.94 -1.26 -0.60 117.00 126.07 2job n LEU 30 Ca -0.18 0.04 -0.06 0.00 -1.11 0.00 0.00 56.01 54.70 2job n LEU 30 Cb 0.53 -2.63 -0.02 0.00 0.53 0.00 0.00 43.42 41.83 2job n LEU 30 CO 0.31 -0.16 -0.07 0.61 -1.11 0.00 0.00 177.39 176.97 2job n GLY 31 N -0.96 0.50 3.38 -3.96 0.00 -1.26 -5.03 105.19 97.86 2job n GLY 31 Ca -0.20 -0.69 -0.20 0.00 0.00 0.00 0.00 46.02 44.93 2job n GLY 31 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2job s HIS 32 N -2.28 1.89 -0.23 1.61 3.76 0.23 -5.12 115.29 115.15 2job s HIS 32 Ca 0.00 -0.50 -0.19 0.00 -0.15 0.00 0.00 55.06 54.23 2job s HIS 32 Cb 0.00 -0.86 -0.03 0.00 1.11 0.00 0.00 32.58 32.81 2job s HIS 32 CO 0.00 0.47 0.54 -2.00 -0.85 0.00 0.00 174.74 172.90 2job s GLU 33 N -3.58 4.13 0.31 1.40 2.12 -1.26 -1.25 118.70 120.56 2job s GLU 33 Ca 0.25 0.41 0.09 0.00 0.36 0.00 0.00 54.97 56.08 2job s GLU 33 Cb -0.02 -3.61 -0.06 0.00 0.26 0.00 0.00 34.13 30.70 2job s GLU 33 CO 0.09 -0.27 -0.10 0.00 -0.54 0.00 0.00 175.26 174.45 2job s LYS 35 N -3.64 1.66 -0.08 0.00 2.47 0.54 -1.14 119.74 119.54 2job s LYS 35 Ca 0.31 -0.97 0.00 0.00 -1.56 0.00 0.00 55.97 53.75 2job s LYS 35 Cb 0.02 -2.57 -0.03 0.00 -1.46 0.00 0.00 37.83 33.80 2job s LYS 35 CO 0.14 -0.58 -0.07 0.12 0.16 0.00 0.00 175.35 175.12 2job s PHE 36 N 1.40 2.93 0.05 4.03 2.19 -1.25 -0.79 117.98 126.53 2job s PHE 36 Ca -0.05 -0.05 -0.04 0.00 0.33 0.00 0.00 56.93 57.11 2job s PHE 36 Cb -0.19 -1.74 -0.02 0.00 -1.31 0.00 0.00 43.02 39.77 2job s PHE 36 CO -0.06 0.26 0.07 0.95 1.83 0.00 0.00 175.22 178.27 2job s THR 37 N -0.63 0.16 -0.06 0.12 -4.23 -0.10 -3.92 115.64 106.98 2job s THR 37 Ca 0.10 -1.34 0.02 0.00 -1.18 0.00 0.00 61.69 59.29 2job s THR 37 Cb -0.12 -1.17 0.01 0.00 1.34 0.00 0.00 72.50 72.57 2job s THR 37 CO 0.02 -0.74 -0.12 -0.69 -0.54 0.00 0.00 174.62 172.55 2job s VAL 38 N -3.26 1.10 -0.52 2.29 1.01 -1.26 -0.96 120.40 118.80 2job s VAL 38 Ca 0.01 -0.46 0.04 0.00 0.00 0.00 0.00 61.98 61.57 2job s VAL 38 Cb 0.03 -1.01 0.16 0.00 0.00 0.00 0.00 36.38 35.56 2job s VAL 38 CO -0.08 0.35 0.36 -0.75 0.00 0.00 0.00 175.10 174.98 2job s LYS 39 N 0.67 1.59 0.61 2.72 2.36 0.12 -4.94 119.74 122.85 2job s LYS 39 Ca -0.14 -2.50 -0.12 0.00 -2.55 0.00 0.00 55.97 50.65 2job s LYS 39 Cb -0.16 -2.45 -0.04 0.00 -1.05 0.00 0.00 37.83 34.13 2job s LYS 39 CO 0.04 -1.27 1.02 -1.25 1.55 0.00 0.00 175.35 175.44 2job s PRO 40 N -0.36 3.61 0.31 4.03 0.04 -1.26 -3.49 135.00 137.87 2job s PRO 40 Ca 0.25 0.82 0.06 0.00 0.04 0.00 0.00 61.00 62.16 2job s PRO 40 Cb -0.09 -2.08 -0.03 0.00 0.04 0.00 0.00 34.50 32.33 2job s PRO 40 CO -0.11 -0.56 0.24 1.52 0.04 0.00 0.00 177.00 178.13 2job s TYR 41 N -3.05 1.64 0.07 0.56 -0.85 0.03 -4.91 117.35 110.84 2job s TYR 41 Ca 0.56 -1.60 0.01 0.00 -0.52 0.00 0.00 57.07 55.53 2job s TYR 41 Cb -0.11 -0.70 -0.03 0.00 0.38 0.00 0.00 41.96 41.49 2job s TYR 41 CO 0.49 -0.80 -0.06 -1.17 -1.52 0.00 0.00 175.55 172.49 2job s LEU 42 N -3.34 2.40 0.41 -3.49 0.20 -1.26 -2.11 118.68 111.49 2job s LEU 42 Ca 0.40 -0.81 0.04 0.00 0.69 0.00 0.00 54.13 54.45 2job s LEU 42 Cb 0.03 -0.06 -0.02 0.00 -0.43 0.00 0.00 46.19 45.71 2job s LEU 42 CO 0.24 -0.38 0.15 -0.75 -0.29 0.00 0.00 176.35 175.32 2job s LYS 43 N -2.87 1.94 0.38 1.98 2.20 0.19 -4.97 119.74 118.60 2job s LYS 43 Ca 0.01 -2.18 0.22 0.00 -0.36 0.00 0.00 55.97 53.66 2job s LYS 43 Cb -0.01 -0.51 1.32 0.00 -1.51 0.00 0.00 37.83 37.12 2job s LYS 43 CO -0.03 -0.51 1.61 0.07 -0.36 0.00 0.00 175.35 176.12 2job h ARG 44 N 1.79 0.09 0.00 4.03 0.11 -2.06 -3.14 114.38 115.20 2job h ARG 44 Ca -0.34 -0.01 -0.12 0.00 0.10 0.00 0.00 59.98 59.62 2job h ARG 44 Cb 1.27 -0.02 -0.17 0.00 1.11 0.00 0.00 29.97 32.16 2job h ARG 44 CO 0.54 0.06 -0.45 1.19 0.10 0.00 0.00 179.97 181.41 2job n PHE 45 N -5.06 0.00 -3.84 4.08 3.72 -1.26 -5.12 117.46 109.98 2job n PHE 45 Ca 0.37 -0.41 -0.12 0.00 -0.05 0.00 0.00 57.45 57.24 2job n PHE 45 Cb 1.27 0.28 -0.13 0.00 -0.94 0.00 0.00 39.48 39.96 2job n PHE 45 CO 0.00 0.00 0.00 -0.65 -0.05 0.00 0.00 176.76 176.06 2job s GLN 46 N 0.00 0.11 -0.13 -1.08 -0.21 -1.19 -5.14 119.66 112.02 2job s GLN 46 Ca 0.08 0.13 0.02 0.00 0.02 0.00 0.00 55.36 55.61 2job s GLN 46 Cb 0.10 0.05 0.01 0.00 1.00 0.00 0.00 33.01 34.17 2job s GLN 46 CO -0.04 -0.01 -0.21 0.08 -2.12 0.00 0.00 175.29 172.99 2job s VAL 47 N 0.04 1.95 -0.03 1.09 1.01 -1.26 0.56 120.40 123.76 2job s VAL 47 Ca -0.00 -0.91 0.07 0.00 0.00 0.00 0.00 61.98 61.14 2job s VAL 47 Cb -0.01 -1.73 -0.02 0.00 0.00 0.00 0.00 36.38 34.63 2job s VAL 47 CO 0.00 0.53 -0.25 -0.31 0.00 0.00 0.00 175.10 175.07 2job s TYR 48 N 0.85 2.37 -0.16 5.22 2.02 -0.90 -4.74 117.35 122.01 2job s TYR 48 Ca -0.07 -0.48 -0.05 0.00 -0.37 0.00 0.00 57.07 56.09 2job s TYR 48 Cb -0.15 -1.53 -0.04 0.00 -0.40 0.00 0.00 41.96 39.84 2job s TYR 48 CO -0.02 -0.06 0.02 0.71 -1.57 0.00 0.00 175.55 174.63 2job s TYR 49 N -0.52 3.18 0.18 2.71 1.51 -0.39 -0.79 117.35 123.23 2job s TYR 49 Ca 0.07 -0.01 0.09 0.00 -1.01 0.00 0.00 57.07 56.21 2job s TYR 49 Cb -0.11 -1.99 -0.04 0.00 -0.11 0.00 0.00 41.96 39.70 2job s TYR 49 CO 0.00 0.16 -0.18 0.21 -1.11 0.00 0.00 175.55 174.63 2job s LYS 50 N 0.14 1.32 -0.24 -0.62 2.36 -1.23 -0.34 119.74 121.13 2job s LYS 50 Ca 0.03 -1.47 -0.25 0.00 -2.55 0.00 0.00 55.97 51.72 2job s LYS 50 Cb -0.13 -1.32 0.07 0.00 -1.05 0.00 0.00 37.83 35.40 2job s LYS 50 CO 0.01 0.26 0.70 0.20 1.55 0.00 0.00 175.35 178.07 2job s GLY 51 N -2.87 -0.53 0.01 5.54 0.00 -0.16 0.12 107.32 109.42 2job s GLY 51 Ca 0.18 1.89 -0.02 0.00 0.00 0.00 0.00 44.72 46.78 2job s GLY 51 CO 0.07 1.61 0.02 -1.60 0.00 0.00 0.00 173.10 173.20 2job s ARG 52 N 0.19 0.26 0.05 2.90 3.52 -0.13 -0.70 118.95 125.02 2job s ARG 52 Ca -0.01 -0.38 -0.00 0.00 -0.13 0.00 0.00 55.73 55.21 2job s ARG 52 Cb -0.04 0.10 -0.03 0.00 -1.56 0.00 0.00 34.95 33.41 2job s ARG 52 CO 0.02 -0.05 -0.04 0.00 -0.81 0.00 0.00 175.30 174.42 2job s MET 53 N -1.00 0.54 -0.11 5.12 0.23 0.01 -0.92 119.30 123.16 2job s MET 53 Ca -0.11 -1.00 -0.23 0.00 -1.03 0.00 0.00 55.69 53.32 2job s MET 53 Cb -0.07 0.07 0.05 0.00 -1.53 0.00 0.00 34.83 33.36 2job s MET 53 CO -0.00 -0.06 0.55 1.67 -2.03 0.00 0.00 175.02 175.14 2job s TRP 54 N -2.87 -0.54 -0.66 3.16 -2.14 0.03 -2.12 118.94 113.80 2job s TRP 54 Ca -0.01 1.11 -0.03 0.00 2.66 0.00 0.00 56.10 59.82 2job s TRP 54 Cb 0.00 0.26 0.17 0.00 -3.10 0.00 0.00 33.47 30.80 2job s TRP 54 CO -0.05 -0.43 0.48 0.00 -2.66 0.00 0.00 176.95 174.29 2job s PRO 56 N -0.19 3.57 0.00 0.00 0.04 -1.26 -3.39 135.00 133.76 2job s PRO 56 Ca 0.18 -1.57 0.00 0.00 0.04 0.00 0.00 61.00 59.65 2job s PRO 56 Cb -0.19 -5.42 0.00 0.00 0.04 0.00 0.00 34.50 28.93 2job s PRO 56 CO -0.04 -2.60 0.00 0.41 0.04 0.00 0.00 177.00 174.81 2job n GLY 57 N 5.88 2.66 0.12 0.56 0.00 -1.26 -4.97 105.19 108.17 2job n GLY 57 Ca 0.44 -0.32 -0.04 0.00 0.00 0.00 0.00 46.02 46.11 2job n GLY 57 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 173.32 173.07 2job h TRP 58 N 0.00 -0.21 -1.29 1.61 7.01 -1.79 -3.50 115.95 117.78 2job h TRP 58 Ca 0.00 -0.01 0.00 0.00 2.11 0.00 0.00 58.89 60.99 2job h TRP 58 Cb 0.00 0.07 0.00 0.00 -2.10 0.00 0.00 29.16 27.13 2job h TRP 58 CO 0.00 -0.13 0.00 -2.37 -2.79 0.00 0.00 178.44 173.15 2job n THR 59 N -4.02 0.00 -2.32 2.65 5.66 -1.23 -5.08 114.28 109.95 2job n THR 59 Ca -0.03 0.00 -0.23 0.00 -3.05 0.00 0.00 64.05 60.74 2job n THR 59 Cb 0.09 0.00 0.01 0.00 -1.55 0.00 0.00 70.33 68.88 2job n THR 59 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2job n ALA 60 N -3.00 4.77 -2.40 1.79 0.00 -1.26 -4.61 120.51 115.79 2job n ALA 60 Ca 0.00 -3.91 -0.28 0.00 0.00 0.00 0.00 53.44 49.26 2job n ALA 60 Cb 0.00 -0.49 -0.15 0.00 0.00 0.00 0.00 19.45 18.80 2job n ALA 60 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 2job s ILE 61 N -4.85 1.74 0.37 0.00 1.01 -1.26 -5.08 121.20 113.13 2job s ILE 61 Ca 0.46 -0.98 0.05 0.00 0.00 0.00 0.00 60.65 60.18 2job s ILE 61 Cb 0.40 -1.46 -0.07 0.00 0.01 0.00 0.00 42.46 41.35 2job s ILE 61 CO -0.06 0.45 0.04 -0.13 0.00 0.00 0.00 174.94 175.24 2job s ARG 62 N -0.62 1.82 -0.25 2.79 0.52 -1.26 -4.03 118.95 117.92 2job s ARG 62 Ca 0.08 -2.03 -0.19 0.00 -0.52 0.00 0.00 55.73 53.07 2job s ARG 62 Cb -0.09 -1.19 0.07 0.00 0.52 0.00 0.00 34.95 34.26 2job s ARG 62 CO -0.00 -0.16 0.64 0.20 0.02 0.00 0.00 175.30 176.00 2job s GLY 63 N -3.60 -0.52 0.07 -3.53 0.00 -0.90 -4.50 107.32 94.34 2job s GLY 63 Ca 0.34 1.98 -0.01 0.00 0.00 0.00 0.00 44.72 47.03 2job s GLY 63 CO 0.16 1.83 -0.01 1.85 0.00 0.00 0.00 173.10 176.92 2job s GLU 64 N 0.81 0.70 -0.11 2.90 2.12 -1.26 -0.81 118.70 123.05 2job s GLU 64 Ca -0.04 -1.28 -0.30 0.00 0.36 0.00 0.00 54.97 53.71 2job s GLU 64 Cb -0.05 0.18 0.11 0.00 0.26 0.00 0.00 34.13 34.62 2job s GLU 64 CO -0.06 -0.13 0.89 0.00 -0.54 0.00 0.00 175.26 175.41 2job s ALA 65 N -3.92 -1.87 -0.02 6.30 0.00 0.12 -4.62 121.76 117.75 2job s ALA 65 Ca 0.11 1.44 -0.02 0.00 0.00 0.00 0.00 51.96 53.49 2job s ALA 65 Cb 0.08 -0.38 0.00 0.00 0.00 0.00 0.00 23.12 22.82 2job s ALA 65 CO -0.07 -0.37 0.06 -1.12 0.00 0.00 0.00 175.76 174.26 2job s SER 66 N -1.28 -0.02 0.15 0.00 0.01 -1.26 -0.99 113.70 110.31 2job s SER 66 Ca -0.04 0.02 -0.25 0.00 1.31 0.00 0.00 55.95 56.99 2job s SER 66 Cb -0.00 0.13 0.07 0.00 0.21 0.00 0.00 66.02 66.43 2job s SER 66 CO 0.03 -0.08 1.02 0.28 0.41 0.00 0.00 173.24 174.89 2job s THR 67 N -0.27 0.00 0.17 1.44 -1.32 0.54 -4.98 115.64 111.22 2job s THR 67 Ca -0.03 -0.60 0.22 0.00 -1.21 0.00 0.00 61.69 60.07 2job s THR 67 Cb -0.02 -2.26 0.20 0.00 -1.51 0.00 0.00 72.50 68.91 2job s THR 67 CO 0.00 0.00 1.81 -0.09 -2.21 0.00 0.00 174.62 174.13 2job h ARG 68 N 2.00 0.00 -6.86 7.08 2.43 -1.85 -1.02 114.38 116.16 2job h ARG 68 Ca -0.26 0.00 -0.52 0.00 -0.81 0.00 0.00 59.98 58.39 2job h ARG 68 Cb 1.22 0.00 0.06 0.00 -0.42 0.00 0.00 29.97 30.83 2job h ARG 68 CO 0.29 0.27 0.62 -1.54 -1.51 0.00 0.00 179.97 178.10 2job s SER 69 N -6.28 6.83 -0.09 -3.80 1.04 -1.26 -4.67 113.70 105.46 2job s SER 69 Ca 0.00 2.64 -0.20 0.00 0.48 0.00 0.00 55.95 58.87 2job s SER 69 Cb 0.11 -2.65 -0.16 0.00 0.10 0.00 0.00 66.02 63.42 2job s SER 69 CO 0.65 -0.50 0.70 -0.61 0.98 0.00 0.00 173.24 174.47 2job h GLN 70 N 3.52 -0.09 0.01 4.02 4.15 -1.98 -3.15 115.11 121.58 2job h GLN 70 Ca -0.49 0.01 -0.25 0.00 0.77 0.00 0.00 58.65 58.69 2job h GLN 70 Cb 1.22 0.02 -0.04 0.00 0.21 0.00 0.00 27.48 28.90 2job h GLN 70 CO 0.66 0.44 -1.31 0.77 -1.93 0.00 0.00 178.83 177.47 2job h SER 71 N -0.91 0.02 -0.96 -0.69 0.02 -1.99 -3.33 113.55 105.72 2job h SER 71 Ca -0.01 -0.03 0.04 0.00 -0.84 0.00 0.00 61.79 60.95 2job h SER 71 Cb 0.58 -0.01 -0.06 0.00 0.14 0.00 0.00 62.40 63.06 2job h SER 71 CO 0.02 1.02 0.63 1.23 -1.14 0.00 0.00 176.83 178.59 2job h GLY 72 N 3.14 1.39 1.28 -3.77 0.00 -1.97 -1.86 103.07 101.28 2job h GLY 72 Ca -0.13 -0.47 -0.02 0.00 0.00 0.00 0.00 47.33 46.71 2job h GLY 72 CO 0.11 0.41 0.35 -0.24 0.00 0.00 0.00 176.54 177.17 2job h VAL 73 N 1.20 1.21 -0.42 4.60 3.04 -1.65 -0.34 116.25 123.88 2job h VAL 73 Ca 0.38 -0.55 -0.10 0.00 -1.01 0.00 0.00 66.70 65.43 2job h VAL 73 Cb 0.01 0.32 -0.01 0.00 -2.01 0.00 0.00 31.29 29.60 2job h VAL 73 CO -0.12 0.24 -0.13 0.00 -1.01 0.00 0.00 177.57 176.55 2job h ALA 74 N 1.44 0.58 -0.39 3.17 0.00 -1.50 -1.56 119.26 121.00 2job h ALA 74 Ca 0.24 -0.34 -0.10 0.00 0.00 0.00 0.00 54.91 54.71 2job h ALA 74 Cb 0.05 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 2job h ALA 74 CO -0.04 0.49 -0.16 0.78 0.00 0.00 0.00 179.25 180.32 2job h GLY 75 N 0.65 0.79 1.10 0.00 0.00 -1.04 -2.41 103.07 102.16 2job h GLY 75 Ca 0.10 -0.63 -0.11 0.00 0.00 0.00 0.00 47.33 46.70 2job h GLY 75 CO 0.05 0.57 -0.05 0.50 0.00 0.00 0.00 176.54 177.62 2job h LYS 76 N 0.65 1.07 -0.62 4.80 1.57 -0.88 0.25 116.57 123.42 2job h LYS 76 Ca 0.10 -0.36 -0.04 0.00 -1.87 0.00 0.00 60.65 58.48 2job h LYS 76 Cb 0.64 -0.08 -0.03 0.00 0.08 0.00 0.00 32.23 32.84 2job h LYS 76 CO 0.05 1.06 0.23 1.15 -0.57 0.00 0.00 179.45 181.37 2job h THR 77 N 0.96 1.24 -0.31 -0.16 2.02 -1.09 -0.22 112.91 115.34 2job h THR 77 Ca 0.16 -0.76 -0.16 0.00 0.77 0.00 0.00 66.41 66.42 2job h THR 77 Cb 0.61 0.57 -0.01 0.00 -1.74 0.00 0.00 68.15 67.59 2job h THR 77 CO 0.04 0.30 -0.44 0.00 0.37 0.00 0.00 175.52 175.78 2job h ALA 78 N 1.09 0.63 -0.81 6.16 0.00 -1.22 -2.44 119.26 122.67 2job h ALA 78 Ca 0.20 -0.47 -0.04 0.00 0.00 0.00 0.00 54.91 54.60 2job h ALA 78 Cb 0.23 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 17.88 2job h ALA 78 CO -0.01 0.67 0.35 -0.22 0.00 0.00 0.00 179.25 180.04 2job h LYS 79 N 0.64 1.18 -0.40 0.00 3.64 -0.13 0.21 116.57 121.72 2job h LYS 79 Ca 0.04 -0.20 -0.13 0.00 -1.27 0.00 0.00 60.65 59.09 2job h LYS 79 Cb 1.01 -0.20 -0.01 0.00 -0.41 0.00 0.00 32.23 32.62 2job h LYS 79 CO 0.10 0.94 -0.28 -0.44 -2.27 0.00 0.00 179.45 177.50 2job h ASP 80 N 1.16 0.88 -0.19 4.20 5.19 -0.95 -0.29 116.42 126.42 2job h ASP 80 Ca 0.27 -0.35 -0.17 0.00 -0.62 0.00 0.00 57.03 56.16 2job h ASP 80 Cb 0.17 -0.24 -0.00 0.00 0.18 0.00 0.00 39.33 39.43 2job h ASP 80 CO -0.03 1.10 -0.50 0.15 -3.12 0.00 0.00 179.24 176.84 2job h PHE 81 N 0.73 0.95 -0.19 4.55 3.57 -1.04 -2.43 116.94 123.06 2job h PHE 81 Ca 0.09 -0.32 -0.11 0.00 3.53 0.00 0.00 57.97 61.15 2job h PHE 81 Cb 0.83 -0.18 -0.01 0.00 2.79 0.00 0.00 35.95 39.37 2job h PHE 81 CO 0.05 1.11 -0.37 -0.24 -2.23 0.00 0.00 178.31 176.63 2job h VAL 82 N 0.60 1.30 -0.49 1.41 3.04 -0.45 -0.96 116.25 120.69 2job h VAL 82 Ca 0.02 -1.48 -0.08 0.00 -1.01 0.00 0.00 66.70 64.16 2job h VAL 82 Cb 1.08 1.55 -0.02 0.00 -2.01 0.00 0.00 31.29 31.90 2job h VAL 82 CO 0.11 0.46 0.01 -0.09 -1.01 0.00 0.00 177.57 177.04 2job h ARG 83 N 0.36 0.86 -0.50 4.17 1.12 -0.93 0.18 114.38 119.64 2job h ARG 83 Ca 0.04 -0.27 -0.11 0.00 -1.11 0.00 0.00 59.98 58.53 2job h ARG 83 Cb 0.82 -0.08 -0.02 0.00 -0.01 0.00 0.00 29.97 30.68 2job h ARG 83 CO 0.07 0.89 -0.13 0.87 -3.11 0.00 0.00 179.97 178.56 2job h LYS 84 N 0.72 0.95 -0.25 0.20 1.57 -1.25 -1.99 116.57 116.52 2job h LYS 84 Ca 0.14 -0.35 -0.10 0.00 -1.87 0.00 0.00 60.65 58.46 2job h LYS 84 Cb 0.50 -0.06 -0.01 0.00 0.08 0.00 0.00 32.23 32.74 2job h LYS 84 CO 0.02 1.02 -0.29 0.00 -0.57 0.00 0.00 179.45 179.63 2job h ALA 85 N 1.00 1.04 -0.63 3.86 0.00 -0.91 -2.48 119.26 121.14 2job h ALA 85 Ca 0.13 -0.37 -0.09 0.00 0.00 0.00 0.00 54.91 54.59 2job h ALA 85 Cb 0.68 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.32 2job h ALA 85 CO 0.05 0.58 0.06 0.74 0.00 0.00 0.00 179.25 180.68 2job h PHE 86 N 0.43 1.14 -0.69 0.00 0.04 -0.32 0.93 116.94 118.47 2job h PHE 86 Ca 0.06 -0.17 -0.07 0.00 2.80 0.00 0.00 57.97 60.58 2job h PHE 86 Cb 0.73 -0.31 -0.03 0.00 2.20 0.00 0.00 35.95 38.54 2job h PHE 86 CO 0.02 0.98 0.15 0.37 -0.60 0.00 0.00 178.31 179.23 2job h GLN 87 N 0.99 1.12 0.09 1.51 4.15 -1.10 -3.26 115.11 118.61 2job h GLN 87 Ca 0.19 -0.28 -0.00 0.00 0.77 0.00 0.00 58.65 59.32 2job h GLN 87 Cb 0.49 -0.14 0.00 0.00 0.21 0.00 0.00 27.48 28.04 2job h GLN 87 CO 0.02 1.00 -0.04 -0.22 -1.93 0.00 0.00 178.83 177.66 2job h LYS 88 N 1.05 -0.12 0.00 1.69 3.11 -1.23 -3.49 116.57 117.59 2job h LYS 88 Ca 0.21 0.01 0.00 0.00 -2.81 0.00 0.00 60.65 58.06 2job h LYS 88 Cb 0.40 0.03 0.00 0.00 -1.00 0.00 0.00 32.23 31.66 2job h LYS 88 CO 0.01 0.38 0.00 0.41 -2.81 0.00 0.00 179.45 177.43 2job n GLY 89 N 1.00 0.18 0.84 5.01 0.00 0.21 -5.09 105.19 107.35 2job n GLY 89 Ca -0.07 -0.17 -0.02 0.00 0.00 0.00 0.00 46.02 45.77 2job n GLY 89 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2job n LEU 90 N 0.00 0.45 -4.21 0.99 4.77 -0.56 -4.84 117.00 113.61 2job n LEU 90 Ca 0.00 0.02 -0.43 0.00 -0.03 0.00 0.00 56.01 55.56 2job n LEU 90 Cb 0.00 -0.05 0.00 0.00 -2.33 0.00 0.00 43.42 41.04 2job n LEU 90 CO 0.00 0.09 1.68 -0.38 -1.33 0.00 0.00 177.39 177.45 2job n ILE 91 N -3.01 4.26 -1.43 -0.08 2.08 -1.25 -4.87 119.36 115.05 2job n ILE 91 Ca -0.03 -4.53 -0.30 0.00 0.56 0.00 0.00 62.75 58.46 2job n ILE 91 Cb 0.52 -2.42 0.20 0.00 -0.75 0.00 0.00 39.64 37.19 2job n ILE 91 CO 0.00 0.00 0.00 -0.55 0.56 0.00 0.00 176.55 176.56 2job s SER 92 N 2.10 2.18 0.00 4.38 0.15 -1.26 -4.74 113.70 116.51 2job s SER 92 Ca 0.42 0.61 -0.24 0.00 0.70 0.00 0.00 55.95 57.44 2job s SER 92 Cb 0.03 -0.88 -0.14 0.00 -1.71 0.00 0.00 66.02 63.31 2job s SER 92 CO 0.00 -3.35 1.05 1.56 1.20 0.00 0.00 173.24 173.71 2job h GLN 93 N -2.05 -0.74 -0.64 5.44 1.08 -1.98 0.78 115.11 117.00 2job h GLN 93 Ca -0.46 0.05 -0.09 0.00 -1.45 0.00 0.00 58.65 56.70 2job h GLN 93 Cb 1.29 0.17 -0.02 0.00 -0.05 0.00 0.00 27.48 28.86 2job h GLN 93 CO 0.42 -0.45 0.06 1.96 -0.95 0.00 0.00 178.83 179.87 2job h GLN 94 N -1.13 1.09 -0.72 1.46 4.20 -2.00 -2.35 115.11 115.66 2job h GLN 94 Ca -0.08 -0.31 -0.06 0.00 0.06 0.00 0.00 58.65 58.26 2job h GLN 94 Cb 0.63 -0.12 -0.03 0.00 0.30 0.00 0.00 27.48 28.27 2job h GLN 94 CO 0.13 1.02 0.21 0.93 -0.67 0.00 0.00 178.83 180.45 2job h GLU 95 N 1.01 1.12 -0.44 1.46 3.07 -1.94 -2.12 114.58 116.74 2job h GLU 95 Ca 0.19 -0.25 -0.04 0.00 -0.50 0.00 0.00 59.36 58.77 2job h GLU 95 Cb 0.49 -0.16 -0.02 0.00 -0.84 0.00 0.00 28.75 28.22 2job h GLU 95 CO 0.02 0.96 0.12 0.00 -1.40 0.00 0.00 179.01 178.71 2job h ALA 96 N 1.15 1.37 -0.32 3.43 0.00 -0.56 0.77 119.26 125.10 2job h ALA 96 Ca 0.23 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 54.96 2job h ALA 96 Cb 0.32 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 2job h ALA 96 CO -0.01 0.45 0.13 -0.97 0.00 0.00 0.00 179.25 178.85 2job h ASN 97 N 0.64 0.44 -0.00 0.00 -0.73 -0.87 0.49 115.58 115.55 2job h ASN 97 Ca 0.15 -0.17 -0.15 0.00 1.87 0.00 0.00 56.30 58.00 2job h ASN 97 Cb 0.23 -0.11 -0.01 0.00 0.27 0.00 0.00 38.32 38.70 2job h ASN 97 CO -0.00 0.49 -0.49 1.56 -0.37 0.00 0.00 177.43 178.61 2job h GLN 98 N 0.37 0.56 -0.69 6.67 7.50 -0.84 -1.01 115.11 127.66 2job h GLN 98 Ca 0.11 -0.33 -0.03 0.00 0.50 0.00 0.00 58.65 58.90 2job h GLN 98 Cb 0.19 0.03 -0.03 0.00 0.05 0.00 0.00 27.48 27.71 2job h GLN 98 CO -0.01 0.93 0.31 2.35 -1.50 0.00 0.00 178.83 180.90 2job h TRP 99 N 0.44 1.02 -0.04 2.96 7.01 0.10 -1.72 115.95 125.72 2job h TRP 99 Ca 0.02 -0.06 -0.16 0.00 2.11 0.00 0.00 58.89 60.80 2job h TRP 99 Cb 1.02 -0.31 -0.01 0.00 -2.10 0.00 0.00 29.16 27.76 2job h TRP 99 CO 0.04 0.77 -0.71 -0.07 -2.79 0.00 0.00 178.44 175.69 2job h LEU 100 N 0.97 0.24 -0.16 0.65 3.38 0.11 -3.21 115.31 117.29 2job h LEU 100 Ca 0.23 -0.16 -0.01 0.00 0.09 0.00 0.00 57.88 58.04 2job h LEU 100 Cb 0.16 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 40.83 2job h LEU 100 CO -0.03 0.87 0.07 0.28 0.09 0.00 0.00 178.44 179.72 2job h SER 101 N 0.14 0.21 0.00 -0.43 0.02 -0.74 -3.51 113.55 109.24 2job h SER 101 Ca -0.02 -0.15 0.00 0.00 -0.84 0.00 0.00 61.79 60.78 2job h SER 101 Cb 1.25 -0.05 0.00 0.00 0.14 0.00 0.00 62.40 63.74 2job h SER 101 CO 0.11 0.30 0.00 -0.24 -1.14 0.00 0.00 176.83 175.86