#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i9e s LYS 2 N 0.00 3.87 0.00 0.03 2.20 -1.26 -5.03 119.74 119.55 3i9e s LYS 2 Ca 0.00 2.17 0.00 0.00 -0.36 0.00 0.00 55.97 57.78 3i9e s LYS 2 Cb 0.00 -2.69 0.00 0.00 -1.51 0.00 0.00 37.83 33.63 3i9e s LYS 2 CO 0.00 -0.58 0.00 0.54 -0.36 0.00 0.00 175.35 174.95 3i9e n ARG 3 N -0.02 1.69 0.03 4.03 5.12 -1.26 -5.06 116.66 121.19 3i9e n ARG 3 Ca 0.04 0.00 0.11 0.00 -1.93 0.00 0.00 57.85 56.08 3i9e n ARG 3 Cb 0.44 0.00 0.04 0.00 -1.16 0.00 0.00 32.46 31.77 3i9e n ARG 3 CO 0.00 0.00 0.00 0.25 -1.93 0.00 0.00 177.63 175.95 3i9e n THR 4 N -0.58 0.18 -3.50 0.55 -2.24 -1.26 -4.77 114.28 102.65 3i9e n THR 4 Ca 0.00 -0.24 -0.42 0.00 -2.27 0.00 0.00 64.05 61.12 3i9e n THR 4 Cb 0.00 0.19 -0.10 0.00 -2.10 0.00 0.00 70.33 68.33 3i9e n THR 4 CO 0.00 0.00 0.00 0.86 -0.57 0.00 0.00 175.07 175.36 3i9e s TRP 5 N -3.19 3.26 -0.65 4.78 -0.11 -1.26 -4.97 118.94 116.80 3i9e s TRP 5 Ca 0.04 -0.92 0.04 0.00 1.22 0.00 0.00 56.10 56.48 3i9e s TRP 5 Cb 0.14 -2.75 0.16 0.00 -1.50 0.00 0.00 33.47 29.52 3i9e s TRP 5 CO 0.79 -0.70 0.43 -0.65 -4.62 0.00 0.00 176.95 172.20 3i9e s GLN 6 N 1.60 2.35 0.34 5.86 -1.52 -1.26 -5.09 119.66 121.94 3i9e s GLN 6 Ca 0.04 -3.08 -0.24 0.00 -1.95 0.00 0.00 55.36 50.12 3i9e s GLN 6 Cb -0.21 -3.43 -0.15 0.00 -0.22 0.00 0.00 33.01 29.00 3i9e s GLN 6 CO 0.07 -1.22 0.51 -2.30 -0.25 0.00 0.00 175.29 172.10 3i9e n PRO 7 N 2.41 0.40 -3.16 2.91 -0.02 -1.26 -4.98 135.00 131.29 3i9e n PRO 7 Ca 0.15 0.15 0.03 0.00 -2.02 0.00 0.00 63.50 61.80 3i9e n PRO 7 Cb 0.34 -1.31 -0.01 0.00 -0.02 0.00 0.00 33.50 32.50 3i9e n PRO 7 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 3i9e s ASN 8 N -0.92 -1.40 0.22 2.55 3.04 -1.26 -5.06 114.94 112.11 3i9e s ASN 8 Ca 0.62 0.34 -0.13 0.00 0.04 0.00 0.00 52.86 53.73 3i9e s ASN 8 Cb -0.71 2.00 0.27 0.00 -1.54 0.00 0.00 41.25 41.26 3i9e s ASN 8 CO 0.59 -0.29 1.61 0.03 -3.04 0.00 0.00 177.10 175.99 3i9e h ARG 9 N 8.01 -0.01 0.53 0.43 -0.00 -1.95 -1.37 114.38 120.02 3i9e h ARG 9 Ca -0.08 0.00 -0.02 0.00 -0.50 0.00 0.00 59.98 59.39 3i9e h ARG 9 Cb 1.18 0.00 -0.01 0.00 0.00 0.00 0.00 29.97 31.14 3i9e h ARG 9 CO 0.19 -0.01 -0.41 -0.09 0.00 0.00 0.00 179.97 179.65 3i9e h ARG 10 N -0.01 -0.89 -0.98 0.04 2.43 -1.97 -2.17 114.38 110.83 3i9e h ARG 10 Ca 0.33 0.06 0.16 0.00 -0.81 0.00 0.00 59.98 59.73 3i9e h ARG 10 Cb 0.53 0.20 -0.09 0.00 -0.42 0.00 0.00 29.97 30.19 3i9e h ARG 10 CO -0.73 -0.59 0.61 -0.22 -1.51 0.00 0.00 179.97 177.53 3i9e h LYS 11 N -0.92 0.77 -0.47 0.20 1.63 -1.87 0.15 116.57 116.05 3i9e h LYS 11 Ca -0.06 -0.05 -0.13 0.00 -0.85 0.00 0.00 60.65 59.56 3i9e h LYS 11 Cb 0.78 -0.17 -0.01 0.00 -0.60 0.00 0.00 32.23 32.22 3i9e h LYS 11 CO 0.01 0.51 -0.23 -0.09 -3.45 0.00 0.00 179.45 176.20 3i9e h ARG 12 N 0.79 0.99 0.14 1.90 2.43 -0.94 0.37 114.38 120.06 3i9e h ARG 12 Ca 0.52 -0.43 -0.29 0.00 -0.81 0.00 0.00 59.98 58.96 3i9e h ARG 12 Cb 0.77 -0.03 0.00 0.00 -0.42 0.00 0.00 29.97 30.30 3i9e h ARG 12 CO -0.30 1.11 -1.38 0.00 -1.51 0.00 0.00 179.97 177.90 3i9e h ALA 13 N 0.86 0.13 -0.19 2.80 0.00 -0.95 -1.92 119.26 119.99 3i9e h ALA 13 Ca 0.11 -0.97 0.01 0.00 0.00 0.00 0.00 54.91 54.05 3i9e h ALA 13 Cb 0.81 0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.73 3i9e h ALA 13 CO 0.07 1.00 0.13 -0.22 0.00 0.00 0.00 179.25 180.23 3i9e h LYS 14 N 0.08 0.24 0.00 0.00 1.63 -0.68 0.62 116.57 118.46 3i9e h LYS 14 Ca -0.19 -0.01 -0.17 0.00 -0.85 0.00 0.00 60.65 59.43 3i9e h LYS 14 Cb 2.01 -0.05 -0.02 0.00 -0.60 0.00 0.00 32.23 33.56 3i9e h LYS 14 CO 0.20 0.16 -1.53 2.41 -3.45 0.00 0.00 179.45 177.23 3i9e n THR 15 N -4.51 1.49 -0.45 1.00 -1.04 0.11 -4.60 114.28 106.29 3i9e n THR 15 Ca 0.00 -0.04 0.11 0.00 -2.04 0.00 0.00 64.05 62.07 3i9e n THR 15 Cb 0.09 -2.16 0.34 0.00 -1.82 0.00 0.00 70.33 66.77 3i9e n THR 15 CO 0.00 0.00 0.00 1.41 -0.64 0.00 0.00 175.07 175.84 3i9e n HIS 16 N -4.35 1.21 -0.53 -1.42 8.25 -0.73 -4.79 115.22 112.86 3i9e n HIS 16 Ca -0.28 -0.54 -0.29 0.00 -0.26 0.00 0.00 57.72 56.35 3i9e n HIS 16 Cb 0.64 -0.11 0.23 0.00 1.12 0.00 0.00 29.99 31.88 3i9e n HIS 16 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3i9e n GLY 17 N 1.45 -2.07 0.15 -1.41 0.00 0.21 -4.44 105.19 99.08 3i9e n GLY 17 Ca 0.25 -1.07 -0.18 0.00 0.00 0.00 0.00 46.02 45.02 3i9e n GLY 17 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 3i9e h PHE 18 N -2.52 0.69 -0.05 1.61 3.57 -1.95 -1.60 116.94 116.70 3i9e h PHE 18 Ca -0.59 -0.38 -0.09 0.00 3.53 0.00 0.00 57.97 60.43 3i9e h PHE 18 Cb 1.34 -0.08 -0.01 0.00 2.79 0.00 0.00 35.95 39.99 3i9e h PHE 18 CO 0.25 1.21 -0.41 0.00 -2.23 0.00 0.00 178.31 177.14 3i9e h ARG 19 N -0.02 0.10 -0.15 1.11 3.08 -1.93 -1.68 114.38 114.88 3i9e h ARG 19 Ca -0.09 -0.04 0.03 0.00 0.07 0.00 0.00 59.98 59.94 3i9e h ARG 19 Cb 1.42 -0.00 -0.03 0.00 0.08 0.00 0.00 29.97 31.44 3i9e h ARG 19 CO 0.14 0.49 -0.02 0.00 -1.07 0.00 0.00 179.97 179.51 3i9e h ALA 20 N 1.51 0.11 0.00 0.04 0.00 -1.81 -2.13 119.26 116.97 3i9e h ALA 20 Ca 0.01 0.05 -0.08 0.00 0.00 0.00 0.00 54.91 54.88 3i9e h ALA 20 Cb 0.76 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.63 3i9e h ALA 20 CO 0.06 -0.46 -0.40 0.00 0.00 0.00 0.00 179.25 178.44 3i9e h ARG 21 N 0.02 0.00 -0.27 0.00 3.08 -0.94 -3.13 114.38 113.14 3i9e h ARG 21 Ca 0.07 0.00 -0.14 0.00 0.07 0.00 0.00 59.98 59.98 3i9e h ARG 21 Cb 0.10 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.14 3i9e h ARG 21 CO -0.14 0.40 -0.42 0.52 -1.07 0.00 0.00 179.97 179.26 3i9e h MET 22 N 0.00 0.66 -0.88 0.04 2.86 -0.90 -2.01 114.93 114.70 3i9e h MET 22 Ca -0.00 -0.35 0.21 0.00 -2.06 0.00 0.00 59.70 57.49 3i9e h MET 22 Cb 0.95 0.01 -0.06 0.00 0.06 0.00 0.00 31.60 32.57 3i9e h MET 22 CO 0.05 0.96 0.59 -0.09 1.06 0.00 0.00 176.91 179.48 3i9e h ARG 23 N 0.54 0.30 -6.36 1.72 2.43 -1.34 -3.43 114.38 108.25 3i9e h ARG 23 Ca 0.04 -0.02 -0.61 0.00 -0.81 0.00 0.00 59.98 58.58 3i9e h ARG 23 Cb 0.96 -0.07 -0.12 0.00 -0.42 0.00 0.00 29.97 30.32 3i9e h ARG 23 CO 0.09 0.20 -0.67 0.95 -1.51 0.00 0.00 179.97 179.03 3i9e s THR 24 N -5.33 3.62 0.32 0.20 -4.23 -1.24 -5.03 115.64 103.96 3i9e s THR 24 Ca -0.07 -1.47 0.07 0.00 -1.18 0.00 0.00 61.69 59.03 3i9e s THR 24 Cb 0.22 -2.81 0.08 0.00 1.34 0.00 0.00 72.50 71.33 3i9e s THR 24 CO 0.78 -0.11 1.77 1.55 -0.54 0.00 0.00 174.62 178.07 3i9e h PRO 25 N 2.74 0.28 -0.09 3.99 0.13 -1.87 -1.53 132.00 135.64 3i9e h PRO 25 Ca -0.47 -0.11 -0.20 0.00 -0.87 0.00 0.00 66.00 64.36 3i9e h PRO 25 Cb 1.20 -0.02 -0.00 0.00 0.13 0.00 0.00 31.00 32.32 3i9e h PRO 25 CO 0.57 0.56 -0.76 0.78 -0.23 0.00 0.00 178.00 178.93 3i9e h GLY 26 N 1.05 0.56 1.90 1.56 0.00 -1.96 -3.12 103.07 103.07 3i9e h GLY 26 Ca 0.03 -0.80 -0.16 0.00 0.00 0.00 0.00 47.33 46.40 3i9e h GLY 26 CO 0.05 0.71 -0.73 -1.33 0.00 0.00 0.00 176.54 175.24 3i9e h GLY 27 N 1.09 0.10 1.75 4.60 0.00 -1.65 -2.59 103.07 106.38 3i9e h GLY 27 Ca -0.04 -0.16 -0.06 0.00 0.00 0.00 0.00 47.33 47.08 3i9e h GLY 27 CO 0.14 0.14 -0.13 3.21 0.00 0.00 0.00 176.54 179.89 3i9e h ARG 28 N 0.06 0.31 -0.02 4.80 3.08 -0.49 -1.03 114.38 121.08 3i9e h ARG 28 Ca -0.02 -0.08 -0.15 0.00 0.07 0.00 0.00 59.98 59.81 3i9e h ARG 28 Cb 1.29 -0.04 -0.02 0.00 0.08 0.00 0.00 29.97 31.29 3i9e h ARG 28 CO 0.10 0.45 -0.67 0.87 -1.07 0.00 0.00 179.97 179.65 3i9e h LYS 29 N 0.29 0.08 -0.79 0.04 1.79 -1.45 -1.34 116.57 115.19 3i9e h LYS 29 Ca 0.06 -0.06 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 3i9e h LYS 29 Cb 0.41 0.01 -0.04 0.00 -1.58 0.00 0.00 32.23 31.04 3i9e h LYS 29 CO 0.02 0.72 0.51 0.28 -1.08 0.00 0.00 179.45 179.91 3i9e h VAL 30 N 0.05 1.21 0.64 0.50 2.07 -0.82 -1.92 116.25 117.98 3i9e h VAL 30 Ca -0.01 -0.40 -0.03 0.00 0.82 0.00 0.00 66.70 67.07 3i9e h VAL 30 Cb 1.20 0.06 0.01 0.00 -1.52 0.00 0.00 31.29 31.03 3i9e h VAL 30 CO 0.09 0.21 -0.31 -0.07 0.02 0.00 0.00 177.57 177.51 3i9e h LEU 31 N 1.08 -0.73 0.00 2.57 3.38 -1.01 -2.72 115.31 117.89 3i9e h LEU 31 Ca 0.29 -0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.24 3i9e h LEU 31 Cb -0.10 0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.84 3i9e h LEU 31 CO -0.06 -0.38 0.00 1.17 0.09 0.00 0.00 178.44 179.26 3i9e n LYS 32 N -5.38 0.00 -0.22 1.13 4.81 -0.54 -0.38 118.16 117.59 3i9e n LYS 32 Ca -0.12 0.50 -0.06 0.00 -0.87 0.00 0.00 58.31 57.76 3i9e n LYS 32 Cb 0.36 -0.91 -0.05 0.00 0.02 0.00 0.00 35.03 34.45 3i9e n LYS 32 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 3i9e n ARG 33 N -1.32 -0.23 -0.34 1.64 1.74 -0.76 0.71 116.66 118.11 3i9e n ARG 33 Ca 0.00 1.03 0.18 0.00 -0.77 0.00 0.00 57.85 58.30 3i9e n ARG 33 Cb 0.00 -1.53 0.41 0.00 -1.02 0.00 0.00 32.46 30.32 3i9e n ARG 33 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3i9e h ARG 34 N 0.00 0.54 0.09 5.56 3.08 -0.88 0.98 114.38 123.75 3i9e h ARG 34 Ca 0.08 -0.03 -0.00 0.00 0.07 0.00 0.00 59.98 60.10 3i9e h ARG 34 Cb 0.21 -0.12 0.00 0.00 0.08 0.00 0.00 29.97 30.14 3i9e h ARG 34 CO -0.49 0.36 -0.04 0.00 -1.07 0.00 0.00 179.97 178.72 3i9e h ARG 35 N 0.56 -0.12 0.00 0.04 3.08 0.32 -2.19 114.38 116.06 3i9e h ARG 35 Ca 0.63 0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.68 3i9e h ARG 35 Cb 1.26 0.03 0.00 0.00 0.08 0.00 0.00 29.97 31.34 3i9e h ARG 35 CO -0.42 0.14 0.00 0.37 -1.07 0.00 0.00 179.97 178.99 3i9e h GLN 36 N -0.38 0.00 0.00 0.04 4.15 0.29 -2.19 115.11 117.02 3i9e h GLN 36 Ca -0.01 0.00 -0.14 0.00 0.77 0.00 0.00 58.65 59.27 3i9e h GLN 36 Cb 0.32 0.00 -0.03 0.00 0.21 0.00 0.00 27.48 27.98 3i9e h GLN 36 CO 0.02 0.00 -1.72 1.17 -1.93 0.00 0.00 178.83 176.37 3i9e n LYS 37 N -2.73 0.64 0.00 1.69 4.81 0.30 -5.00 118.16 117.86 3i9e n LYS 37 Ca -0.01 0.04 0.00 0.00 -0.87 0.00 0.00 58.31 57.47 3i9e n LYS 37 Cb 0.14 -1.67 0.00 0.00 0.02 0.00 0.00 35.03 33.52 3i9e n LYS 37 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3i9e n GLY 38 N 1.40 3.26 0.00 3.14 0.00 -0.82 -5.05 105.19 107.11 3i9e n GLY 38 Ca -0.12 -1.08 0.00 0.00 0.00 0.00 0.00 46.02 44.82 3i9e n GLY 38 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i9e n ARG 39 N 0.00 0.00 -0.28 1.61 5.12 -1.17 -4.76 116.66 117.18 3i9e n ARG 39 Ca 0.00 0.00 -0.00 0.00 -1.93 0.00 0.00 57.85 55.92 3i9e n ARG 39 Cb 0.00 0.00 0.20 0.00 -1.16 0.00 0.00 32.46 31.50 3i9e n ARG 39 CO 0.00 0.00 0.00 -1.49 -1.93 0.00 0.00 177.63 174.21 3i9e h TRP 40 N 0.00 1.06 -3.55 -1.55 4.06 -1.97 -3.38 115.95 110.62 3i9e h TRP 40 Ca 0.00 0.03 -0.67 0.00 2.06 0.00 0.00 58.89 60.31 3i9e h TRP 40 Cb 0.00 -0.36 -0.28 0.00 -1.00 0.00 0.00 29.16 27.53 3i9e h TRP 40 CO 0.00 0.66 -0.67 1.03 -3.56 0.00 0.00 178.44 175.90 3i9e s ARG 41 N -5.95 3.13 0.13 0.49 0.52 -1.26 -4.99 118.95 111.02 3i9e s ARG 41 Ca -0.12 -0.81 -0.12 0.00 -0.52 0.00 0.00 55.73 54.17 3i9e s ARG 41 Cb 0.18 -3.21 -0.08 0.00 0.52 0.00 0.00 34.95 32.36 3i9e s ARG 41 CO 0.80 -0.36 1.42 -0.07 0.02 0.00 0.00 175.30 177.10 3i9e h LEU 42 N 8.16 0.98 -8.55 2.53 3.38 -1.94 -3.45 115.31 116.42 3i9e h LEU 42 Ca -0.34 -0.52 -0.36 0.00 0.09 0.00 0.00 57.88 56.75 3i9e h LEU 42 Cb 1.13 -0.28 -0.17 0.00 0.09 0.00 0.00 40.66 41.43 3i9e h LEU 42 CO 0.59 1.32 -0.74 0.28 0.09 0.00 0.00 178.44 179.98 3i9e s THR 43 N -4.18 1.15 0.79 0.22 -1.32 -1.26 -4.96 115.64 106.07 3i9e s THR 43 Ca -0.11 -1.75 -0.17 0.00 -1.21 0.00 0.00 61.69 58.44 3i9e s THR 43 Cb 0.10 -1.52 -0.15 0.00 -1.51 0.00 0.00 72.50 69.42 3i9e s THR 43 CO 0.89 -0.54 -0.50 -2.65 -2.21 0.00 0.00 174.62 169.61 3i9e n PRO 44 N 0.40 0.00 -3.14 7.08 -0.02 -1.26 -4.86 135.00 133.20 3i9e n PRO 44 Ca -0.15 0.00 -0.43 0.00 -2.02 0.00 0.00 63.50 60.91 3i9e n PRO 44 Cb 0.58 -1.01 0.00 0.00 -0.02 0.00 0.00 33.50 33.05 3i9e n PRO 44 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3i9e n ALA 45 N -2.08 4.81 -1.20 3.55 0.00 -1.26 -5.00 120.51 119.33 3i9e n ALA 45 Ca 0.02 -4.76 -0.31 0.00 0.00 0.00 0.00 53.44 48.40 3i9e n ALA 45 Cb 0.52 -2.31 0.10 0.00 0.00 0.00 0.00 19.45 17.76 3i9e n ALA 45 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 3i9e s VAL 46 N -2.27 3.18 0.00 0.00 1.01 -1.26 -5.03 120.40 116.03 3i9e s VAL 46 Ca 0.31 0.38 0.00 0.00 0.00 0.00 0.00 61.98 62.68 3i9e s VAL 46 Cb 0.00 -2.82 0.00 0.00 0.00 0.00 0.00 36.38 33.56 3i9e s VAL 46 CO 0.04 -0.50 0.00 -2.11 0.00 0.00 0.00 175.10 172.53 3i9e n ARG 47 N -3.61 0.00 -0.75 2.72 1.85 -1.26 -5.12 116.66 110.49 3i9e n ARG 47 Ca 0.09 0.00 0.10 0.00 -1.00 0.00 0.00 57.85 57.05 3i9e n ARG 47 Cb 0.53 0.00 -0.03 0.00 -1.05 0.00 0.00 32.46 31.91 3i9e n ARG 47 CO 0.00 0.00 0.00 1.17 -0.01 0.00 0.00 177.63 178.79 3i9e n LYS 48 N 0.00 -1.51 0.00 2.89 4.81 -1.26 -5.01 118.16 118.07 3i9e n LYS 48 Ca 0.00 1.00 0.00 0.00 -0.87 0.00 0.00 58.31 58.44 3i9e n LYS 48 Cb 0.00 -1.85 0.00 0.00 0.02 0.00 0.00 35.03 33.20 3i9e n LYS 48 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11