#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2job n ALA 2 N 0.00 -2.70 -2.82 0.62 0.00 -1.26 -5.04 120.51 109.31 2job n ALA 2 Ca 0.00 0.45 -0.10 0.00 0.00 0.00 0.00 53.44 53.79 2job n ALA 2 Cb 0.00 -2.36 -0.08 0.00 0.00 0.00 0.00 19.45 17.01 2job n ALA 2 CO 0.00 0.00 0.00 1.52 0.00 0.00 0.00 177.50 179.02 2job s TYR 3 N -2.61 0.03 -0.13 0.00 1.13 -1.26 -5.06 117.35 109.46 2job s TYR 3 Ca 0.15 -0.29 0.19 0.00 -1.41 0.00 0.00 57.07 55.71 2job s TYR 3 Cb -0.03 0.00 0.44 0.00 -1.10 0.00 0.00 41.96 41.27 2job s TYR 3 CO 0.80 -0.48 1.18 1.55 -2.51 0.00 0.00 175.55 176.08 2job n VAL 4 N 0.44 1.10 -3.58 -3.49 3.14 -1.26 -5.13 118.33 109.55 2job n VAL 4 Ca -0.18 -2.27 0.06 0.00 -2.96 0.00 0.00 64.34 59.00 2job n VAL 4 Cb 0.60 0.45 -0.02 0.00 -1.06 0.00 0.00 33.84 33.82 2job n VAL 4 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 2job n GLN 5 N -0.27 -0.90 -0.02 1.45 6.02 -1.26 -2.91 117.38 119.49 2job n GLN 5 Ca 0.14 0.60 -0.03 0.00 -0.01 0.00 0.00 57.00 57.69 2job n GLN 5 Cb 0.94 -1.10 -0.01 0.00 1.02 0.00 0.00 30.24 31.09 2job n GLN 5 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 2job n GLY 6 N -1.32 -0.29 0.17 1.08 0.00 -1.26 -4.14 105.19 99.42 2job n GLY 6 Ca 0.00 -0.12 -0.07 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.36 0.41 -0.94 1.61 4.06 -2.00 -1.47 115.95 117.26 2job h TRP 7 Ca 0.00 0.01 0.01 0.00 2.06 0.00 0.00 58.89 60.97 2job h TRP 7 Cb 0.36 -0.13 -0.05 0.00 -1.00 0.00 0.00 29.16 28.34 2job h TRP 7 CO -0.15 0.23 0.62 0.93 -3.56 0.00 0.00 178.44 176.51 2job h GLU 8 N 0.44 1.24 -0.74 0.49 3.07 -1.85 -0.67 114.58 116.57 2job h GLU 8 Ca 0.15 -0.08 -0.03 0.00 -0.50 0.00 0.00 59.36 58.90 2job h GLU 8 Cb 0.01 -0.28 -0.03 0.00 -0.84 0.00 0.00 28.75 27.61 2job h GLU 8 CO -0.07 0.83 0.34 0.00 -1.40 0.00 0.00 179.01 178.70 2job h ALA 9 N 1.41 0.95 -0.58 3.43 0.00 -1.26 0.13 119.26 123.33 2job h ALA 9 Ca 0.34 -0.16 -0.10 0.00 0.00 0.00 0.00 54.91 55.00 2job h ALA 9 Cb -0.14 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.34 2job h ALA 9 CO -0.07 0.53 -0.02 0.28 0.00 0.00 0.00 179.25 179.97 2job h VAL 10 N 1.04 1.26 -0.52 0.00 2.07 -0.55 -1.58 116.25 117.97 2job h VAL 10 Ca 0.25 -1.15 -0.10 0.00 0.82 0.00 0.00 66.70 66.52 2job h VAL 10 Cb 0.15 0.83 -0.02 0.00 -1.52 0.00 0.00 31.29 30.73 2job h VAL 10 CO -0.03 0.42 -0.07 0.00 0.02 0.00 0.00 177.57 177.91 2job h ALA 11 N 1.03 0.90 -0.74 1.67 0.00 -0.65 -2.28 119.26 119.18 2job h ALA 11 Ca 0.17 -0.32 -0.06 0.00 0.00 0.00 0.00 54.91 54.70 2job h ALA 11 Cb 0.56 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.12 2job h ALA 11 CO 0.03 0.64 0.24 0.00 0.00 0.00 0.00 179.25 180.16 2job h ALA 12 N 1.07 0.97 -0.67 0.00 0.00 -0.42 -1.08 119.26 119.13 2job h ALA 12 Ca 0.14 -0.22 -0.04 0.00 0.00 0.00 0.00 54.91 54.79 2job h ALA 12 Cb 0.59 -0.29 -0.03 0.00 0.00 0.00 0.00 17.79 18.07 2job h ALA 12 CO 0.04 0.65 0.25 0.00 0.00 0.00 0.00 179.25 180.19 2job h ALA 13 N 1.12 0.87 -0.64 0.00 0.00 -1.04 -0.97 119.26 118.60 2job h ALA 13 Ca 0.24 -0.19 -0.07 0.00 0.00 0.00 0.00 54.91 54.89 2job h ALA 13 Cb 0.30 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 2job h ALA 13 CO -0.01 0.50 0.11 0.28 0.00 0.00 0.00 179.25 180.13 2job h VAL 14 N 0.95 1.26 -0.51 0.00 2.07 -1.07 -1.91 116.25 117.03 2job h VAL 14 Ca 0.22 -1.01 -0.06 0.00 0.82 0.00 0.00 66.70 66.67 2job h VAL 14 Cb 0.23 0.65 -0.02 0.00 -1.52 0.00 0.00 31.29 30.63 2job h VAL 14 CO -0.02 0.38 0.07 0.00 0.02 0.00 0.00 177.57 178.03 2job h ALA 15 N 1.12 1.16 -0.53 1.67 0.00 -0.75 -1.94 119.26 120.00 2job h ALA 15 Ca 0.20 -0.23 -0.11 0.00 0.00 0.00 0.00 54.91 54.77 2job h ALA 15 Cb 0.42 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 2job h ALA 15 CO 0.01 0.56 -0.10 1.03 0.00 0.00 0.00 179.25 180.74 2job h SER 16 N 0.78 0.98 0.22 0.00 0.87 -0.76 -2.59 113.55 113.05 2job h SER 16 Ca 0.16 -0.32 -0.07 0.00 -1.23 0.00 0.00 61.79 60.34 2job h SER 16 Cb 0.36 -0.27 -0.01 0.00 -0.44 0.00 0.00 62.40 62.05 2job h SER 16 CO 0.01 1.09 -0.29 0.50 -0.53 0.00 0.00 176.83 177.61 2job h LYS 17 N 0.88 0.12 0.04 2.24 1.63 -0.97 -0.02 116.57 120.48 2job h LYS 17 Ca 0.14 -0.04 -0.00 0.00 -0.85 0.00 0.00 60.65 59.90 2job h LYS 17 Cb 0.65 -0.01 0.00 0.00 -0.60 0.00 0.00 32.23 32.27 2job h LYS 17 CO 0.05 0.40 -0.02 0.82 -3.45 0.00 0.00 179.45 177.25 2job h ILE 18 N 0.11 1.06 -0.35 2.00 1.08 -0.97 0.29 117.51 120.72 2job h ILE 18 Ca 0.02 -0.29 -0.13 0.00 -0.39 0.00 0.00 64.86 64.06 2job h ILE 18 Cb 0.57 1.25 -0.01 0.00 -3.07 0.00 0.00 36.82 35.57 2job h ILE 18 CO 0.04 0.07 -0.32 0.58 -0.69 0.00 0.00 178.15 177.84 2job h VAL 19 N -0.18 1.28 0.00 1.67 2.07 -1.31 -1.45 116.25 118.33 2job h VAL 19 Ca -0.00 -1.47 -0.07 0.00 0.82 0.00 0.00 66.70 65.98 2job h VAL 19 Cb 0.16 1.35 -0.01 0.00 -1.52 0.00 0.00 31.29 31.27 2job h VAL 19 CO 0.01 0.48 -0.33 1.23 0.02 0.00 0.00 177.57 178.98 2job h GLY 20 N 0.94 0.00 -2.98 2.17 0.00 -0.81 -3.10 103.07 99.29 2job h GLY 20 Ca 0.07 0.00 -0.40 0.00 0.00 0.00 0.00 47.33 47.00 2job h GLY 20 CO 0.07 0.00 -0.43 -0.10 0.00 0.00 0.00 176.54 176.08 2job n LEU 21 N -3.81 4.71 -4.74 3.11 7.94 0.99 -5.02 117.00 120.18 2job n LEU 21 Ca -0.01 -4.38 -0.35 0.00 -1.11 0.00 0.00 56.01 50.16 2job n LEU 21 Cb 0.41 -0.50 -0.08 0.00 0.53 0.00 0.00 43.42 43.78 2job n LEU 21 CO 0.36 1.76 -0.23 0.86 -1.11 0.00 0.00 177.39 179.04 2job s TRP 22 N -3.50 3.36 0.00 1.96 -0.00 -0.57 -4.45 118.94 115.75 2job s TRP 22 Ca 0.49 0.28 0.00 0.00 -0.00 0.00 0.00 56.10 56.87 2job s TRP 22 Cb 0.41 -1.98 0.00 0.00 -0.00 0.00 0.00 33.47 31.90 2job s TRP 22 CO 0.01 0.43 0.00 -2.13 -0.00 0.00 0.00 176.95 175.25 2job n ARG 23 N 2.73 2.12 -0.25 5.86 3.00 0.03 -4.96 116.66 125.19 2job n ARG 23 Ca -0.18 0.00 0.06 0.00 -0.00 0.00 0.00 57.85 57.73 2job n ARG 23 Cb 0.53 0.00 0.18 0.00 0.00 0.00 0.00 32.46 33.18 2job n ARG 23 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.63 176.72 2job h ASN 24 N 0.00 -0.02 -0.03 6.15 4.21 -1.99 -3.34 115.58 120.56 2job h ASN 24 Ca 0.00 0.15 -0.16 0.00 1.21 0.00 0.00 56.30 57.51 2job h ASN 24 Cb 0.00 0.21 -0.18 0.00 -1.12 0.00 0.00 38.32 37.23 2job h ASN 24 CO 0.00 -0.06 -0.41 -1.84 -1.29 0.00 0.00 177.43 173.83 2job n GLU 25 N -5.18 0.59 -3.94 0.81 -0.00 -1.26 -4.84 120.64 106.83 2job n GLU 25 Ca 0.14 -1.34 -0.10 0.00 -0.00 0.00 0.00 57.16 55.87 2job n GLU 25 Cb 0.47 0.29 -0.11 0.00 -0.00 0.00 0.00 31.44 32.09 2job n GLU 25 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.13 177.34 2job s LYS 26 N -0.21 0.38 0.19 3.44 2.47 -1.25 -3.55 119.74 121.21 2job s LYS 26 Ca 0.08 -0.54 -0.13 0.00 -1.56 0.00 0.00 55.97 53.82 2job s LYS 26 Cb 0.21 0.15 0.01 0.00 -1.46 0.00 0.00 37.83 36.74 2job s LYS 26 CO -0.06 -0.08 0.42 -0.08 0.16 0.00 0.00 175.35 175.71 2job s THR 27 N -1.45 0.04 -0.16 3.43 -1.32 -0.47 -0.79 115.64 114.91 2job s THR 27 Ca -0.15 -1.13 -0.00 0.00 -1.21 0.00 0.00 61.69 59.19 2job s THR 27 Cb -0.09 -1.78 0.04 0.00 -1.51 0.00 0.00 72.50 69.16 2job s THR 27 CO -0.00 -0.18 -0.05 -0.70 -2.21 0.00 0.00 174.62 171.47 2job s GLU 28 N -3.93 1.45 -0.28 7.08 2.12 -1.26 0.52 118.70 124.40 2job s GLU 28 Ca 0.14 -0.52 -0.11 0.00 0.36 0.00 0.00 54.97 54.85 2job s GLU 28 Cb 0.01 -2.00 -0.05 0.00 0.26 0.00 0.00 34.13 32.35 2job s GLU 28 CO 0.00 -0.43 0.17 -0.51 -0.54 0.00 0.00 175.26 173.96 2job s LEU 29 N 1.63 3.95 -1.50 2.70 1.43 -0.30 -4.39 118.68 122.20 2job s LEU 29 Ca 0.01 -0.06 -0.01 0.00 -1.03 0.00 0.00 54.13 53.04 2job s LEU 29 Cb -0.15 -2.09 0.00 0.00 0.03 0.00 0.00 46.19 43.98 2job s LEU 29 CO -0.08 -0.06 0.05 -0.11 0.23 0.00 0.00 176.35 176.39 2job n LEU 30 N 5.04 -1.69 0.00 1.79 7.94 -1.26 -0.52 117.00 128.30 2job n LEU 30 Ca -0.14 0.03 0.00 0.00 -1.11 0.00 0.00 56.01 54.79 2job n LEU 30 Cb 0.52 -2.64 0.00 0.00 0.53 0.00 0.00 43.42 41.83 2job n LEU 30 CO 0.33 -0.15 0.00 0.61 -1.11 0.00 0.00 177.39 177.07 2job n GLY 31 N -0.98 1.98 3.82 -3.96 0.00 -1.26 -5.03 105.19 99.77 2job n GLY 31 Ca -0.20 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.47 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 -2.44 3.53 0.13 1.61 3.76 0.32 -5.02 115.29 117.19 2job s HIS 32 Ca 0.00 1.44 -0.30 0.00 -0.15 0.00 0.00 55.06 56.05 2job s HIS 32 Cb 0.00 -2.68 -0.07 0.00 1.11 0.00 0.00 32.58 30.94 2job s HIS 32 CO 0.00 0.19 1.18 -1.21 -0.85 0.00 0.00 174.74 174.05 2job s GLU 33 N -2.44 4.48 0.26 1.40 2.02 -1.26 -1.15 118.70 122.02 2job s GLU 33 Ca 0.50 1.80 0.01 0.00 0.02 0.00 0.00 54.97 57.31 2job s GLU 33 Cb -0.14 -3.29 -0.04 0.00 0.10 0.00 0.00 34.13 30.75 2job s GLU 33 CO 0.19 -0.13 0.12 0.00 0.02 0.00 0.00 175.26 175.46 2job s LYS 35 N -4.00 1.01 -0.05 0.00 2.47 0.62 -1.37 119.74 118.42 2job s LYS 35 Ca 0.38 -0.06 0.05 0.00 -1.56 0.00 0.00 55.97 54.78 2job s LYS 35 Cb 0.07 -1.23 -0.01 0.00 -1.46 0.00 0.00 37.83 35.20 2job s LYS 35 CO 0.14 -0.28 -0.21 0.12 0.16 0.00 0.00 175.35 175.29 2job s PHE 36 N 1.81 2.08 0.02 4.03 2.19 -1.23 -0.36 117.98 126.52 2job s PHE 36 Ca 0.04 -0.60 -0.03 0.00 0.33 0.00 0.00 56.93 56.67 2job s PHE 36 Cb -0.12 -1.38 -0.01 0.00 -1.31 0.00 0.00 43.02 40.19 2job s PHE 36 CO -0.06 -0.19 0.03 0.95 1.83 0.00 0.00 175.22 177.78 2job s THR 37 N -0.08 0.11 -0.03 0.12 -4.23 -0.07 -3.85 115.64 107.61 2job s THR 37 Ca -0.03 -0.91 0.01 0.00 -1.18 0.00 0.00 61.69 59.57 2job s THR 37 Cb -0.12 -0.44 0.03 0.00 1.34 0.00 0.00 72.50 73.30 2job s THR 37 CO 0.03 -0.50 -0.00 -0.69 -0.54 0.00 0.00 174.62 172.91 2job s VAL 38 N -1.68 0.21 -0.20 2.29 1.01 -1.26 -0.93 120.40 119.83 2job s VAL 38 Ca -0.13 0.06 -0.08 0.00 0.00 0.00 0.00 61.98 61.82 2job s VAL 38 Cb -0.08 -0.29 0.08 0.00 0.00 0.00 0.00 36.38 36.10 2job s VAL 38 CO -0.01 0.15 0.44 -0.75 0.00 0.00 0.00 175.10 174.93 2job s LYS 39 N 0.96 0.38 0.49 2.72 2.47 0.01 -4.99 119.74 121.78 2job s LYS 39 Ca -0.10 0.98 -0.19 0.00 -1.56 0.00 0.00 55.97 55.10 2job s LYS 39 Cb -0.13 0.23 -0.08 0.00 -1.46 0.00 0.00 37.83 36.38 2job s LYS 39 CO -0.01 -0.21 1.01 -1.25 0.16 0.00 0.00 175.35 175.04 2job s PRO 40 N 2.16 3.88 0.02 4.03 0.04 -1.26 -3.25 135.00 140.62 2job s PRO 40 Ca -0.05 1.21 0.00 0.00 0.04 0.00 0.00 61.00 62.20 2job s PRO 40 Cb -0.10 -2.12 -0.00 0.00 0.04 0.00 0.00 34.50 32.32 2job s PRO 40 CO -0.13 -0.34 0.00 0.66 0.04 0.00 0.00 177.00 177.22 2job n TYR 41 N -1.10 0.04 -4.39 0.56 4.01 0.08 -4.94 117.16 111.41 2job n TYR 41 Ca 0.08 -0.09 -0.20 0.00 -0.16 0.00 0.00 57.90 57.53 2job n TYR 41 Cb 0.53 -0.01 -0.14 0.00 -0.31 0.00 0.00 39.34 39.41 2job n TYR 41 CO 0.00 0.00 0.00 -1.17 -0.46 0.00 0.00 176.86 175.23 2job s LEU 42 N 0.00 2.11 0.51 7.72 2.96 -1.26 -2.47 118.68 128.24 2job s LEU 42 Ca 0.00 -0.34 0.03 0.00 -0.22 0.00 0.00 54.13 53.60 2job s LEU 42 Cb 0.00 -0.55 -0.00 0.00 0.50 0.00 0.00 46.19 46.13 2job s LEU 42 CO 0.00 0.06 0.13 -0.75 -1.32 0.00 0.00 176.35 174.47 2job s LYS 43 N -0.76 2.20 0.35 1.98 2.47 0.13 -4.93 119.74 121.17 2job s LYS 43 Ca 0.02 -2.25 0.16 0.00 -1.56 0.00 0.00 55.97 52.33 2job s LYS 43 Cb -0.06 -1.72 1.17 0.00 -1.46 0.00 0.00 37.83 35.76 2job s LYS 43 CO 0.00 -0.41 1.54 0.54 0.16 0.00 0.00 175.35 177.19 2job n ARG 44 N -1.39 -0.06 -2.36 4.03 5.12 -1.26 -3.20 116.66 117.54 2job n ARG 44 Ca -0.13 1.38 -0.02 0.00 -1.93 0.00 0.00 57.85 57.15 2job n ARG 44 Cb 0.66 -2.40 0.08 0.00 -1.16 0.00 0.00 32.46 29.63 2job n ARG 44 CO 0.00 0.00 0.00 0.34 -1.93 0.00 0.00 177.63 176.04 2job n PHE 45 N -5.28 -1.05 -3.61 -1.55 -0.00 -1.26 -5.12 117.46 99.58 2job n PHE 45 Ca 0.33 -1.52 -0.15 0.00 -0.00 0.00 0.00 57.45 56.11 2job n PHE 45 Cb 1.13 1.00 -0.07 0.00 -0.00 0.00 0.00 39.48 41.54 2job n PHE 45 CO 0.00 0.00 0.00 -0.65 -0.00 0.00 0.00 176.76 176.11 2job s GLN 46 N -0.57 0.87 -0.22 -4.13 -0.21 -1.19 -5.14 119.66 109.06 2job s GLN 46 Ca 0.12 0.84 -0.13 0.00 0.02 0.00 0.00 55.36 56.21 2job s GLN 46 Cb 0.35 0.42 -0.04 0.00 1.00 0.00 0.00 33.01 34.73 2job s GLN 46 CO -0.09 -0.14 0.27 0.08 -2.12 0.00 0.00 175.29 173.28 2job s VAL 47 N 0.07 5.28 0.23 1.09 1.01 -1.26 0.17 120.40 126.99 2job s VAL 47 Ca -0.02 0.43 0.08 0.00 0.00 0.00 0.00 61.98 62.47 2job s VAL 47 Cb -0.04 -3.61 -0.04 0.00 0.00 0.00 0.00 36.38 32.69 2job s VAL 47 CO 0.03 0.30 0.07 -0.31 0.00 0.00 0.00 175.10 175.19 2job s TYR 48 N 1.17 2.90 -0.10 5.22 2.02 -1.03 -4.96 117.35 122.57 2job s TYR 48 Ca 0.13 -0.15 0.01 0.00 -0.37 0.00 0.00 57.07 56.69 2job s TYR 48 Cb -0.14 -1.33 -0.02 0.00 -0.40 0.00 0.00 41.96 40.08 2job s TYR 48 CO 0.06 0.56 -0.15 -0.47 -1.57 0.00 0.00 175.55 173.98 2job s TYR 49 N -2.08 2.75 0.01 2.71 5.04 -1.23 -0.74 117.35 123.80 2job s TYR 49 Ca 0.31 -0.53 -0.03 0.00 -2.44 0.00 0.00 57.07 54.37 2job s TYR 49 Cb -0.08 -1.76 -0.01 0.00 0.35 0.00 0.00 41.96 40.46 2job s TYR 49 CO 0.21 -0.11 0.05 0.21 -1.34 0.00 0.00 175.55 174.58 2job s LYS 50 N 0.02 0.35 0.03 4.97 2.20 -1.20 -1.00 119.74 125.11 2job s LYS 50 Ca -0.05 -0.43 -0.05 0.00 -0.36 0.00 0.00 55.97 55.08 2job s LYS 50 Cb -0.14 0.14 -0.01 0.00 -1.51 0.00 0.00 37.83 36.31 2job s LYS 50 CO 0.04 -0.07 0.09 0.20 -0.36 0.00 0.00 175.35 175.25 2job s GLY 51 N -1.23 0.16 0.01 5.54 0.00 -0.00 -0.81 107.32 110.99 2job s GLY 51 Ca -0.13 -0.49 -0.08 0.00 0.00 0.00 0.00 44.72 44.02 2job s GLY 51 CO 0.00 -0.62 0.16 -1.60 0.00 0.00 0.00 173.10 171.04 2job s ARG 52 N -2.31 0.52 0.03 2.90 3.52 -0.11 -1.43 118.95 122.07 2job s ARG 52 Ca -0.08 -0.42 -0.06 0.00 -0.13 0.00 0.00 55.73 55.05 2job s ARG 52 Cb -0.03 0.22 -0.01 0.00 -1.56 0.00 0.00 34.95 33.57 2job s ARG 52 CO -0.03 -0.13 0.11 0.00 -0.81 0.00 0.00 175.30 174.44 2job s MET 53 N -1.52 0.57 -0.08 5.12 0.23 0.21 -0.89 119.30 122.93 2job s MET 53 Ca -0.14 -0.65 -0.18 0.00 -1.03 0.00 0.00 55.69 53.69 2job s MET 53 Cb -0.07 0.23 0.04 0.00 -1.53 0.00 0.00 34.83 33.50 2job s MET 53 CO 0.01 -0.14 0.44 1.67 -2.03 0.00 0.00 175.02 174.97 2job s TRP 54 N -2.26 -0.39 -0.57 3.16 -2.14 0.51 -1.69 118.94 115.56 2job s TRP 54 Ca -0.08 0.79 0.01 0.00 2.66 0.00 0.00 56.10 59.48 2job s TRP 54 Cb -0.03 0.19 0.14 0.00 -3.10 0.00 0.00 33.47 30.67 2job s TRP 54 CO -0.03 -0.38 0.34 0.00 -2.66 0.00 0.00 176.95 174.22 2job s PRO 56 N -0.15 3.80 0.00 0.00 0.04 -1.26 -3.53 135.00 133.90 2job s PRO 56 Ca 0.17 -1.76 0.00 0.00 0.04 0.00 0.00 61.00 59.45 2job s PRO 56 Cb -0.23 -5.48 0.00 0.00 0.04 0.00 0.00 34.50 28.83 2job s PRO 56 CO -0.02 -2.37 0.00 0.41 0.04 0.00 0.00 177.00 175.06 2job n GLY 57 N 5.72 1.87 0.14 0.56 0.00 -1.26 -4.94 105.19 107.28 2job n GLY 57 Ca 0.46 -0.15 -0.12 0.00 0.00 0.00 0.00 46.02 46.21 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 -1.07 1.61 7.01 -1.78 -3.49 115.95 118.02 2job h TRP 58 Ca 0.00 -0.00 0.00 0.00 2.11 0.00 0.00 58.89 61.00 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 0.21 0.00 -2.37 -2.79 0.00 0.00 178.44 173.49 2job n THR 59 N -4.97 0.00 -2.26 2.65 5.66 -1.24 -5.06 114.28 109.06 2job n THR 59 Ca -0.08 0.00 -0.27 0.00 -3.05 0.00 0.00 64.05 60.65 2job n THR 59 Cb 0.26 0.00 0.01 0.00 -1.55 0.00 0.00 70.33 69.05 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 5.18 -2.42 1.79 0.00 -1.26 -4.63 120.51 116.17 2job n ALA 60 Ca 0.00 -4.12 -0.28 0.00 0.00 0.00 0.00 53.44 49.04 2job n ALA 60 Cb 0.00 -0.59 -0.14 0.00 0.00 0.00 0.00 19.45 18.71 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 -5.19 1.89 0.30 0.00 1.01 -1.26 -5.10 121.20 112.85 2job s ILE 61 Ca 0.50 -1.29 0.03 0.00 0.00 0.00 0.00 60.65 59.88 2job s ILE 61 Cb 0.41 -1.63 -0.05 0.00 0.01 0.00 0.00 42.46 41.20 2job s ILE 61 CO -0.12 0.28 0.09 0.00 0.00 0.00 0.00 174.94 175.18 2job s ARG 62 N -1.21 1.57 0.05 2.79 1.70 -1.26 -3.93 118.95 118.66 2job s ARG 62 Ca 0.09 -1.87 -0.07 0.00 -0.47 0.00 0.00 55.73 53.41 2job s ARG 62 Cb -0.09 -0.53 -0.01 0.00 -0.57 0.00 0.00 34.95 33.75 2job s ARG 62 CO 0.02 -0.28 0.14 0.20 -1.08 0.00 0.00 175.30 174.30 2job s GLY 63 N -3.41 0.14 -0.01 3.88 0.00 -0.68 -4.67 107.32 102.55 2job s GLY 63 Ca 0.36 -0.54 -0.28 0.00 0.00 0.00 0.00 44.72 44.25 2job s GLY 63 CO 0.15 -0.70 0.76 1.85 0.00 0.00 0.00 173.10 175.16 2job s GLU 64 N -3.02 0.98 -0.10 2.90 2.12 -1.26 -0.62 118.70 119.70 2job s GLU 64 Ca -0.01 -0.07 -0.30 0.00 0.36 0.00 0.00 54.97 54.95 2job s GLU 64 Cb 0.01 0.46 0.12 0.00 0.26 0.00 0.00 34.13 34.97 2job s GLU 64 CO -0.06 -0.37 0.97 0.00 -0.54 0.00 0.00 175.26 175.25 2job s ALA 65 N -2.24 -1.90 0.05 6.30 0.00 -0.52 -4.62 121.76 118.84 2job s ALA 65 Ca -0.03 1.35 0.01 0.00 0.00 0.00 0.00 51.96 53.29 2job s ALA 65 Cb -0.01 -0.18 -0.03 0.00 0.00 0.00 0.00 23.12 22.90 2job s ALA 65 CO -0.02 -0.49 -0.06 -1.12 0.00 0.00 0.00 175.76 174.07 2job s SER 66 N -1.77 0.78 -0.19 0.00 0.01 -1.26 -0.82 113.70 110.45 2job s SER 66 Ca 0.02 -0.69 -0.35 0.00 1.31 0.00 0.00 55.95 56.24 2job s SER 66 Cb -0.01 0.08 0.14 0.00 0.21 0.00 0.00 66.02 66.44 2job s SER 66 CO -0.03 -0.32 1.21 0.28 0.41 0.00 0.00 173.24 174.79 2job s THR 67 N -2.16 0.00 0.36 1.44 -1.32 -0.17 -4.94 115.64 108.85 2job s THR 67 Ca -0.04 0.00 0.06 0.00 -1.21 0.00 0.00 61.69 60.50 2job s THR 67 Cb -0.05 -1.00 0.29 0.00 -1.51 0.00 0.00 72.50 70.24 2job s THR 67 CO -0.02 0.00 1.95 -0.09 -2.21 0.00 0.00 174.62 174.25 2job h ARG 68 N 2.02 0.74 -6.95 7.08 2.43 -1.95 -3.26 114.38 114.49 2job h ARG 68 Ca -0.09 -0.04 -0.53 0.00 -0.81 0.00 0.00 59.98 58.51 2job h ARG 68 Cb 1.17 -0.17 0.08 0.00 -0.42 0.00 0.00 29.97 30.63 2job h ARG 68 CO 0.23 0.49 0.61 -1.12 -1.51 0.00 0.00 179.97 178.67 2job s SER 69 N -6.19 6.26 -0.10 -3.80 0.01 -1.26 -4.75 113.70 103.87 2job s SER 69 Ca -0.10 2.65 -0.27 0.00 1.31 0.00 0.00 55.95 59.54 2job s SER 69 Cb 0.19 -2.64 -0.25 0.00 0.21 0.00 0.00 66.02 63.53 2job s SER 69 CO 0.77 -0.89 0.90 1.56 0.41 0.00 0.00 173.24 175.99 2job h GLN 70 N 2.60 0.06 0.00 12.44 7.50 -1.99 -3.12 115.11 132.60 2job h GLN 70 Ca -0.50 -0.08 -0.22 0.00 0.50 0.00 0.00 58.65 58.36 2job h GLN 70 Cb 1.25 0.03 -0.03 0.00 0.05 0.00 0.00 27.48 28.77 2job h GLN 70 CO 0.62 0.94 -1.11 0.77 -1.50 0.00 0.00 178.83 178.55 2job h SER 71 N -0.78 0.00 -0.88 1.46 0.02 -1.96 -3.30 113.55 108.11 2job h SER 71 Ca -0.02 0.00 0.01 0.00 -0.84 0.00 0.00 61.79 60.94 2job h SER 71 Cb 0.99 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 63.49 2job h SER 71 CO 0.02 0.94 0.58 1.23 -1.14 0.00 0.00 176.83 178.46 2job h GLY 72 N 3.18 1.24 1.35 -3.77 0.00 -1.96 -1.81 103.07 101.29 2job h GLY 72 Ca -0.07 -0.46 -0.00 0.00 0.00 0.00 0.00 47.33 46.79 2job h GLY 72 CO 0.11 0.45 0.39 -0.24 0.00 0.00 0.00 176.54 177.26 2job h VAL 73 N 1.19 1.18 -0.34 4.60 3.04 -1.62 -0.92 116.25 123.38 2job h VAL 73 Ca 0.32 -0.39 -0.15 0.00 -1.01 0.00 0.00 66.70 65.47 2job h VAL 73 Cb -0.14 0.26 -0.01 0.00 -2.01 0.00 0.00 31.29 29.40 2job h VAL 73 CO -0.07 0.19 -0.38 0.00 -1.01 0.00 0.00 177.57 176.29 2job h ALA 74 N 1.55 0.67 -0.13 3.17 0.00 -1.48 -1.83 119.26 121.21 2job h ALA 74 Ca 0.23 -0.45 -0.09 0.00 0.00 0.00 0.00 54.91 54.60 2job h ALA 74 Cb -0.04 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 2job h ALA 74 CO -0.04 0.67 -0.33 0.78 0.00 0.00 0.00 179.25 180.32 2job h GLY 75 N 0.88 0.28 1.16 0.00 0.00 -0.90 -1.95 103.07 102.54 2job h GLY 75 Ca 0.06 -0.24 -0.21 0.00 0.00 0.00 0.00 47.33 46.94 2job h GLY 75 CO 0.09 0.22 -0.70 0.50 0.00 0.00 0.00 176.54 176.65 2job h LYS 76 N 0.23 0.82 -0.51 4.80 1.57 -0.97 0.15 116.57 122.66 2job h LYS 76 Ca 0.03 -0.62 -0.10 0.00 -1.87 0.00 0.00 60.65 58.09 2job h LYS 76 Cb 0.70 0.11 -0.02 0.00 0.08 0.00 0.00 32.23 33.10 2job h LYS 76 CO 0.05 1.24 -0.07 1.15 -0.57 0.00 0.00 179.45 181.25 2job h THR 77 N 0.58 1.26 -0.04 -0.16 2.02 -1.16 0.65 112.91 116.05 2job h THR 77 Ca -0.03 -1.17 -0.23 0.00 0.77 0.00 0.00 66.41 65.74 2job h THR 77 Cb 1.32 0.95 0.01 0.00 -1.74 0.00 0.00 68.15 68.69 2job h THR 77 CO 0.15 0.41 -0.91 0.00 0.37 0.00 0.00 175.52 175.54 2job h ALA 78 N 1.09 0.32 -0.31 6.16 0.00 -1.34 -2.50 119.26 122.69 2job h ALA 78 Ca 0.14 -0.67 -0.17 0.00 0.00 0.00 0.00 54.91 54.21 2job h ALA 78 Cb 0.59 -0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.37 2job h ALA 78 CO 0.04 0.74 -0.48 -0.22 0.00 0.00 0.00 179.25 179.33 2job h LYS 79 N 0.35 0.84 -0.40 0.00 1.63 -0.82 -1.97 116.57 116.19 2job h LYS 79 Ca -0.08 -0.49 -0.08 0.00 -0.85 0.00 0.00 60.65 59.15 2job h LYS 79 Cb 1.54 0.04 -0.02 0.00 -0.60 0.00 0.00 32.23 33.19 2job h LYS 79 CO 0.17 1.13 -0.08 -0.44 -3.45 0.00 0.00 179.45 176.78 2job h ASP 80 N 0.67 0.67 -0.44 4.20 5.19 -0.90 -0.87 116.42 124.94 2job h ASP 80 Ca 0.03 -0.18 -0.14 0.00 -0.62 0.00 0.00 57.03 56.12 2job h ASP 80 Cb 1.07 -0.18 -0.01 0.00 0.18 0.00 0.00 39.33 40.39 2job h ASP 80 CO 0.11 0.79 -0.28 0.15 -3.12 0.00 0.00 179.24 176.89 2job h PHE 81 N 0.64 1.13 -0.58 4.55 3.04 -1.32 -2.30 116.94 122.10 2job h PHE 81 Ca 0.12 -0.30 -0.09 0.00 3.98 0.00 0.00 57.97 61.68 2job h PHE 81 Cb 0.51 -0.25 -0.02 0.00 2.56 0.00 0.00 35.95 38.75 2job h PHE 81 CO 0.02 1.13 0.02 0.28 -2.02 0.00 0.00 178.31 177.74 2job h VAL 82 N 0.81 1.26 -0.69 1.41 2.07 -1.03 -1.41 116.25 118.68 2job h VAL 82 Ca 0.09 -1.09 -0.07 0.00 0.82 0.00 0.00 66.70 66.45 2job h VAL 82 Cb 0.87 0.80 -0.03 0.00 -1.52 0.00 0.00 31.29 31.41 2job h VAL 82 CO 0.08 0.40 0.15 -0.09 0.02 0.00 0.00 177.57 178.12 2job h ARG 83 N 0.91 1.11 -0.49 1.57 2.43 -1.03 0.19 114.38 119.07 2job h ARG 83 Ca 0.17 -0.28 -0.12 0.00 -0.81 0.00 0.00 59.98 58.94 2job h ARG 83 Cb 0.51 -0.14 -0.02 0.00 -0.42 0.00 0.00 29.97 29.90 2job h ARG 83 CO 0.02 0.99 -0.17 -0.22 -1.51 0.00 0.00 179.97 179.09 2job h LYS 84 N 1.04 0.97 -0.19 0.20 1.63 -1.17 -1.81 116.57 117.23 2job h LYS 84 Ca 0.21 -0.38 -0.15 0.00 -0.85 0.00 0.00 60.65 59.48 2job h LYS 84 Cb 0.39 -0.05 -0.01 0.00 -0.60 0.00 0.00 32.23 31.97 2job h LYS 84 CO 0.01 1.05 -0.49 0.00 -3.45 0.00 0.00 179.45 176.57 2job h ALA 85 N 0.95 0.78 -0.66 5.00 0.00 -0.97 -2.38 119.26 121.97 2job h ALA 85 Ca 0.12 -0.48 -0.07 0.00 0.00 0.00 0.00 54.91 54.48 2job h ALA 85 Cb 0.73 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.40 2job h ALA 85 CO 0.06 0.67 0.15 0.74 0.00 0.00 0.00 179.25 180.87 2job h PHE 86 N 0.41 1.12 -0.28 0.00 0.04 -0.40 0.54 116.94 118.38 2job h PHE 86 Ca 0.02 -0.14 -0.12 0.00 2.80 0.00 0.00 57.97 60.53 2job h PHE 86 Cb 1.01 -0.32 -0.01 0.00 2.20 0.00 0.00 35.95 38.83 2job h PHE 86 CO 0.04 0.93 -0.31 1.96 -0.60 0.00 0.00 178.31 180.33 2job h GLN 87 N 0.99 0.59 0.07 1.51 4.20 -1.22 -3.27 115.11 117.98 2job h GLN 87 Ca 0.21 -0.26 -0.00 0.00 0.06 0.00 0.00 58.65 58.65 2job h GLN 87 Cb 0.38 -0.02 0.00 0.00 0.30 0.00 0.00 27.48 28.14 2job h GLN 87 CO 0.00 0.83 -0.03 0.87 -0.67 0.00 0.00 178.83 179.83 2job h LYS 88 N 0.51 -0.09 0.00 1.46 1.79 -1.17 -3.49 116.57 115.58 2job h LYS 88 Ca 0.06 0.01 0.00 0.00 -2.18 0.00 0.00 60.65 58.54 2job h LYS 88 Cb 0.79 0.02 0.00 0.00 -1.58 0.00 0.00 32.23 31.46 2job h LYS 88 CO 0.06 0.49 0.00 0.41 -1.08 0.00 0.00 179.45 179.33 2job n GLY 89 N 0.87 0.38 1.14 3.86 0.00 0.09 -5.09 105.19 106.44 2job n GLY 89 Ca -0.08 -0.13 0.00 0.00 0.00 0.00 0.00 46.02 45.81 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 0.02 -4.50 0.99 4.77 -0.63 -4.88 117.00 112.76 2job n LEU 90 Ca 0.00 0.00 -0.44 0.00 -0.03 0.00 0.00 56.01 55.54 2job n LEU 90 Cb 0.00 0.00 -0.00 0.00 -2.33 0.00 0.00 43.42 41.09 2job n LEU 90 CO 0.00 -0.07 1.55 -0.63 -1.33 0.00 0.00 177.39 176.91 2job s ILE 91 N -2.00 4.68 0.69 -0.08 1.01 -1.25 -4.96 121.20 119.29 2job s ILE 91 Ca 0.00 -2.26 -0.16 0.00 0.00 0.00 0.00 60.65 58.23 2job s ILE 91 Cb 0.00 -5.00 0.02 0.00 0.01 0.00 0.00 42.46 37.49 2job s ILE 91 CO 0.00 -1.75 1.18 -0.44 0.00 0.00 0.00 174.94 173.93 2job s SER 92 N 3.41 4.58 0.16 3.58 0.01 -1.26 -4.72 113.70 119.46 2job s SER 92 Ca 0.46 2.27 -0.16 0.00 1.31 0.00 0.00 55.95 59.83 2job s SER 92 Cb -0.01 -2.58 0.07 0.00 0.21 0.00 0.00 66.02 63.71 2job s SER 92 CO 0.01 -2.00 1.74 1.56 0.41 0.00 0.00 173.24 174.97 2job h GLN 93 N -0.02 0.24 -0.37 12.44 4.20 -1.99 0.22 115.11 129.82 2job h GLN 93 Ca -0.48 -0.01 -0.14 0.00 0.06 0.00 0.00 58.65 58.08 2job h GLN 93 Cb 1.28 -0.05 -0.01 0.00 0.30 0.00 0.00 27.48 29.00 2job h GLN 93 CO 0.52 0.16 -0.31 0.37 -0.67 0.00 0.00 178.83 178.90 2job h GLN 94 N 0.25 0.86 -0.77 1.46 5.75 -2.00 -2.93 115.11 117.72 2job h GLN 94 Ca 0.17 -0.43 -0.04 0.00 -0.15 0.00 0.00 58.65 58.19 2job h GLN 94 Cb 0.16 0.01 -0.03 0.00 1.07 0.00 0.00 27.48 28.68 2job h GLN 94 CO -0.19 1.07 0.32 0.93 -2.65 0.00 0.00 178.83 178.32 2job h GLU 95 N 0.65 1.14 -0.69 1.69 3.07 -1.82 -1.65 114.58 116.98 2job h GLU 95 Ca 0.06 -0.20 0.02 0.00 -0.50 0.00 0.00 59.36 58.74 2job h GLU 95 Cb 0.89 -0.19 -0.04 0.00 -0.84 0.00 0.00 28.75 28.57 2job h GLU 95 CO 0.08 0.92 0.44 0.00 -1.40 0.00 0.00 179.01 179.05 2job h ALA 96 N 1.17 0.89 -0.61 3.43 0.00 -0.53 -1.17 119.26 122.44 2job h ALA 96 Ca 0.26 -0.03 -0.08 0.00 0.00 0.00 0.00 54.91 55.05 2job h ALA 96 Cb 0.19 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 2job h ALA 96 CO -0.02 0.25 0.05 -0.97 0.00 0.00 0.00 179.25 178.56 2job h ASN 97 N 0.89 0.98 -0.76 0.00 -1.24 -1.29 -1.32 115.58 112.85 2job h ASN 97 Ca 0.26 -0.25 0.00 0.00 0.71 0.00 0.00 56.30 57.03 2job h ASN 97 Cb -0.04 -0.26 -0.04 0.00 0.73 0.00 0.00 38.32 38.71 2job h ASN 97 CO -0.08 1.01 0.49 -0.61 -1.29 0.00 0.00 177.43 176.95 2job h GLN 98 N 0.95 1.01 -0.51 6.67 4.15 -0.54 -1.59 115.11 125.25 2job h GLN 98 Ca 0.18 -0.07 -0.12 0.00 0.77 0.00 0.00 58.65 59.41 2job h GLN 98 Cb 0.47 -0.22 -0.02 0.00 0.21 0.00 0.00 27.48 27.93 2job h GLN 98 CO 0.02 0.68 -0.15 2.35 -1.93 0.00 0.00 178.83 179.80 2job h TRP 99 N 1.03 1.11 -0.66 3.99 7.01 -0.93 -2.72 115.95 124.78 2job h TRP 99 Ca 0.28 -0.24 0.04 0.00 2.11 0.00 0.00 58.89 61.07 2job h TRP 99 Cb -0.10 -0.27 -0.04 0.00 -2.10 0.00 0.00 29.16 26.65 2job h TRP 99 CO -0.02 1.05 0.43 -0.07 -2.79 0.00 0.00 178.44 177.05 2job h LEU 100 N 0.86 0.66 -1.00 0.65 3.38 -0.60 -1.66 115.31 117.59 2job h LEU 100 Ca 0.13 -0.01 -0.03 0.00 0.09 0.00 0.00 57.88 58.06 2job h LEU 100 Cb 0.72 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 41.28 2job h LEU 100 CO 0.05 0.45 0.32 0.28 0.09 0.00 0.00 178.44 179.63 2job h SER 101 N 0.76 0.94 -0.02 -0.43 0.02 -0.98 -3.51 113.55 110.33 2job h SER 101 Ca 0.27 -0.12 0.00 0.00 -0.84 0.00 0.00 61.79 61.10 2job h SER 101 Cb 0.10 -0.24 0.00 0.00 0.14 0.00 0.00 62.40 62.40 2job h SER 101 CO -0.08 0.81 0.00 -1.54 -1.14 0.00 0.00 176.83 174.88