#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ubp n HIS 2 N 0.00 -1.87 -2.26 2.03 -0.00 -1.26 -4.95 115.22 106.91 3ubp n HIS 2 Ca 0.00 0.80 -0.41 0.00 -0.00 0.00 0.00 57.72 58.11 3ubp n HIS 2 Cb 0.00 -4.64 -0.03 0.00 -0.00 0.00 0.00 29.99 25.32 3ubp n HIS 2 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 3ubp s LEU 3 N -5.73 4.44 0.61 2.41 1.43 -1.26 -5.02 118.68 115.55 3ubp s LEU 3 Ca 0.00 2.39 0.07 0.00 -1.03 0.00 0.00 54.13 55.56 3ubp s LEU 3 Cb -0.00 -3.62 0.10 0.00 0.03 0.00 0.00 46.19 42.70 3ubp s LEU 3 CO 0.62 -0.46 0.84 0.54 0.23 0.00 0.00 176.35 178.13 3ubp s ASN 4 N 0.09 4.90 0.15 2.29 2.20 -1.26 -4.92 114.94 118.39 3ubp s ASN 4 Ca 0.54 -0.71 -0.17 0.00 -0.94 0.00 0.00 52.86 51.58 3ubp s ASN 4 Cb -0.36 0.20 0.06 0.00 -2.00 0.00 0.00 41.25 39.15 3ubp s ASN 4 CO 0.40 -1.48 1.71 -0.65 -2.94 0.00 0.00 177.10 174.14 3ubp h PRO 5 N -0.01 0.09 -0.51 3.55 0.11 -2.00 -2.77 132.00 130.46 3ubp h PRO 5 Ca -0.32 -0.01 -0.04 0.00 0.11 0.00 0.00 66.00 65.75 3ubp h PRO 5 Cb 1.28 -0.02 -0.02 0.00 0.11 0.00 0.00 31.00 32.35 3ubp h PRO 5 CO 0.41 0.06 0.16 0.00 -0.21 0.00 0.00 178.00 178.41 3ubp h ALA 6 N 1.29 0.67 -0.67 -0.75 0.00 -1.99 -2.01 119.26 115.80 3ubp h ALA 6 Ca 0.16 -0.19 0.09 0.00 0.00 0.00 0.00 54.91 54.97 3ubp h ALA 6 Cb 0.22 -0.20 -0.07 0.00 0.00 0.00 0.00 17.79 17.74 3ubp h ALA 6 CO -0.27 0.33 0.32 0.93 0.00 0.00 0.00 179.25 180.56 3ubp h GLU 7 N 0.70 0.54 -0.16 0.00 5.08 -1.93 0.58 114.58 119.38 3ubp h GLU 7 Ca 0.16 -0.03 -0.01 0.00 -1.00 0.00 0.00 59.36 58.48 3ubp h GLU 7 Cb 0.28 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.40 3ubp h GLU 7 CO -0.00 0.35 0.06 0.87 -1.00 0.00 0.00 179.01 179.29 3ubp h LYS 8 N 0.55 0.25 -0.58 2.33 1.57 -1.34 -2.64 116.57 116.71 3ubp h LYS 8 Ca 0.33 -0.05 -0.02 0.00 -1.87 0.00 0.00 60.65 59.04 3ubp h LYS 8 Cb 0.35 -0.04 -0.03 0.00 0.08 0.00 0.00 32.23 32.59 3ubp h LYS 8 CO -0.27 0.35 0.29 0.93 -0.57 0.00 0.00 179.45 180.18 3ubp h GLU 9 N 0.10 0.84 0.00 3.15 5.08 -1.18 -3.00 114.58 119.57 3ubp h GLU 9 Ca 0.05 -0.12 -0.03 0.00 -1.00 0.00 0.00 59.36 58.26 3ubp h GLU 9 Cb 0.20 -0.15 -0.00 0.00 0.50 0.00 0.00 28.75 29.29 3ubp h GLU 9 CO -0.00 0.67 -0.16 0.87 -1.00 0.00 0.00 179.01 179.39 3ubp h LYS 10 N 0.79 0.00 -0.97 2.33 1.57 -0.84 -2.50 116.57 116.96 3ubp h LYS 10 Ca 0.20 0.00 0.18 0.00 -1.87 0.00 0.00 60.65 59.16 3ubp h LYS 10 Cb 0.11 0.00 -0.09 0.00 0.08 0.00 0.00 32.23 32.33 3ubp h LYS 10 CO -0.03 0.16 0.61 -0.07 -0.57 0.00 0.00 179.45 179.56 3ubp h LEU 11 N 0.00 0.70 -1.35 2.94 3.38 -1.31 -2.08 115.31 117.59 3ubp h LEU 11 Ca -0.00 0.07 -0.06 0.00 0.09 0.00 0.00 57.88 57.98 3ubp h LEU 11 Cb 0.68 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.36 3ubp h LEU 11 CO 0.02 0.29 -0.29 1.56 0.09 0.00 0.00 178.44 180.11 3ubp h GLN 12 N 0.71 0.00 -0.29 1.13 1.08 -1.57 -1.34 115.11 114.83 3ubp h GLN 12 Ca 0.53 0.00 -0.11 0.00 -1.45 0.00 0.00 58.65 57.62 3ubp h GLN 12 Cb 0.89 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.32 3ubp h GLN 12 CO -0.30 0.29 -0.24 0.82 -0.95 0.00 0.00 178.83 178.45 3ubp h ILE 13 N 0.00 1.30 -0.58 2.54 2.04 -1.48 0.51 117.51 121.84 3ubp h ILE 13 Ca -0.00 -1.40 -0.00 0.00 1.00 0.00 0.00 64.86 64.46 3ubp h ILE 13 Cb 0.63 1.56 -0.03 0.00 -0.74 0.00 0.00 36.82 38.24 3ubp h ILE 13 CO 0.04 0.45 0.35 0.15 0.00 0.00 0.00 178.15 179.14 3ubp h PHE 14 N 0.42 0.77 -0.57 1.37 3.57 -1.24 -0.51 116.94 120.74 3ubp h PHE 14 Ca 0.05 -0.00 -0.05 0.00 3.53 0.00 0.00 57.97 61.50 3ubp h PHE 14 Cb 0.80 -0.25 -0.02 0.00 2.79 0.00 0.00 35.95 39.27 3ubp h PHE 14 CO 0.07 0.52 0.16 1.25 -2.23 0.00 0.00 178.31 178.08 3ubp h LEU 15 N 0.79 0.85 -1.05 0.59 5.85 -1.07 -0.93 115.31 120.33 3ubp h LEU 15 Ca 0.21 -0.22 -0.07 0.00 0.84 0.00 0.00 57.88 58.64 3ubp h LEU 15 Cb -0.02 -0.22 -0.02 0.00 0.37 0.00 0.00 40.66 40.77 3ubp h LEU 15 CO -0.04 0.84 -0.06 0.00 -0.34 0.00 0.00 178.44 178.84 3ubp h ALA 16 N 1.04 1.22 -0.49 1.25 0.00 -0.49 -1.35 119.26 120.43 3ubp h ALA 16 Ca 0.18 -0.26 -0.08 0.00 0.00 0.00 0.00 54.91 54.76 3ubp h ALA 16 Cb 0.31 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.93 3ubp h ALA 16 CO -0.00 0.51 0.01 1.03 0.00 0.00 0.00 179.25 180.79 3ubp h SER 17 N 0.56 0.84 -0.43 0.00 0.87 -0.82 -0.50 113.55 114.08 3ubp h SER 17 Ca 0.11 -0.30 0.01 0.00 -1.23 0.00 0.00 61.79 60.37 3ubp h SER 17 Cb 0.45 -0.23 -0.02 0.00 -0.44 0.00 0.00 62.40 62.16 3ubp h SER 17 CO 0.02 0.94 0.28 -0.33 -0.53 0.00 0.00 176.83 177.21 3ubp h GLU 18 N 0.72 0.55 0.01 2.24 4.39 -0.75 0.26 114.58 122.01 3ubp h GLU 18 Ca 0.14 -0.03 0.03 0.00 0.34 0.00 0.00 59.36 59.84 3ubp h GLU 18 Cb 0.51 -0.12 -0.04 0.00 -0.10 0.00 0.00 28.75 28.99 3ubp h GLU 18 CO 0.02 0.36 -0.24 1.25 -1.16 0.00 0.00 179.01 179.25 3ubp h LEU 19 N 0.57 -0.69 -0.96 1.33 5.85 -1.11 -2.02 115.31 118.28 3ubp h LEU 19 Ca 0.16 0.09 -0.05 0.00 0.84 0.00 0.00 57.88 58.92 3ubp h LEU 19 Cb -0.05 0.28 -0.03 0.00 0.37 0.00 0.00 40.66 41.23 3ubp h LEU 19 CO -0.04 -0.31 0.18 -0.07 -0.34 0.00 0.00 178.44 177.87 3ubp h LEU 20 N -0.38 0.88 -1.18 2.25 3.38 -0.55 -1.96 115.31 117.75 3ubp h LEU 20 Ca 0.06 -0.15 -0.04 0.00 0.09 0.00 0.00 57.88 57.84 3ubp h LEU 20 Cb 0.45 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.95 3ubp h LEU 20 CO -0.20 0.83 0.13 -0.07 0.09 0.00 0.00 178.44 179.22 3ubp h LEU 21 N 0.91 0.65 -0.56 1.67 3.38 -0.31 0.10 115.31 121.15 3ubp h LEU 21 Ca 0.20 -0.10 -0.14 0.00 0.09 0.00 0.00 57.88 57.93 3ubp h LEU 21 Cb 0.28 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.85 3ubp h LEU 21 CO -0.01 0.63 -0.37 0.03 0.09 0.00 0.00 178.44 178.81 3ubp h ARG 22 N 0.69 0.74 -0.39 1.13 3.08 -0.64 0.36 114.38 119.35 3ubp h ARG 22 Ca 0.16 -0.37 -0.03 0.00 0.07 0.00 0.00 59.98 59.81 3ubp h ARG 22 Cb 0.23 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.27 3ubp h ARG 22 CO -0.01 0.99 0.13 0.00 -1.07 0.00 0.00 179.97 180.01 3ubp h ARG 23 N 0.61 0.60 -0.35 0.04 3.08 -0.88 -0.96 114.38 116.53 3ubp h ARG 23 Ca 0.06 -0.12 -0.10 0.00 0.07 0.00 0.00 59.98 59.88 3ubp h ARG 23 Cb 0.91 -0.09 -0.02 0.00 0.08 0.00 0.00 29.97 30.86 3ubp h ARG 23 CO 0.08 0.60 -0.19 -0.22 -1.07 0.00 0.00 179.97 179.17 3ubp h LYS 24 N 0.48 0.65 0.00 0.04 3.64 -0.59 -1.69 116.57 119.10 3ubp h LYS 24 Ca 0.13 -0.23 -0.05 0.00 -1.27 0.00 0.00 60.65 59.22 3ubp h LYS 24 Cb 0.24 -0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 32.01 3ubp h LYS 24 CO -0.01 0.80 -0.26 0.00 -2.27 0.00 0.00 179.45 177.71 3ubp h ALA 25 N 1.22 1.08 -0.47 5.00 0.00 -0.40 -0.82 119.26 124.87 3ubp h ALA 25 Ca 0.09 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 54.77 3ubp h ALA 25 Cb 0.64 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.39 3ubp h ALA 25 CO 0.05 0.32 0.00 2.89 0.00 0.00 0.00 179.25 182.51 3ubp n ARG 26 N -3.51 2.78 0.00 0.00 1.85 -0.41 -4.89 116.66 112.47 3ubp n ARG 26 Ca -0.00 -1.97 0.00 0.00 -1.00 0.00 0.00 57.85 54.87 3ubp n ARG 26 Cb 0.41 -1.65 0.00 0.00 -1.05 0.00 0.00 32.46 30.18 3ubp n ARG 26 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 3ubp n GLY 27 N 0.97 0.90 3.82 2.89 0.00 -0.31 -5.08 105.19 108.38 3ubp n GLY 27 Ca 0.18 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.85 3ubp n GLY 27 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3ubp s LEU 28 N 0.00 4.20 -0.02 0.99 1.43 -0.66 -5.01 118.68 119.60 3ubp s LEU 28 Ca 0.00 1.46 -0.30 0.00 -1.03 0.00 0.00 54.13 54.26 3ubp s LEU 28 Cb 0.00 -3.93 -0.04 0.00 0.03 0.00 0.00 46.19 42.25 3ubp s LEU 28 CO 0.00 -0.11 1.22 -0.54 0.23 0.00 0.00 176.35 177.15 3ubp s LYS 29 N -2.48 4.37 0.46 1.70 -0.14 -1.26 -4.35 119.74 118.04 3ubp s LYS 29 Ca 0.50 1.72 -0.21 0.00 -1.36 0.00 0.00 55.97 56.62 3ubp s LYS 29 Cb -0.14 -3.51 -0.10 0.00 -1.68 0.00 0.00 37.83 32.40 3ubp s LYS 29 CO 0.19 -0.41 1.00 -0.51 -0.76 0.00 0.00 175.35 174.85 3ubp s LEU 30 N 1.96 3.89 0.00 3.17 1.43 -0.09 -4.52 118.68 124.52 3ubp s LEU 30 Ca 0.57 1.81 0.01 0.00 -1.03 0.00 0.00 54.13 55.49 3ubp s LEU 30 Cb -0.26 -4.55 0.04 0.00 0.03 0.00 0.00 46.19 41.45 3ubp s LEU 30 CO 0.24 -0.58 0.30 -0.46 0.23 0.00 0.00 176.35 176.08 3ubp n ASN 31 N -0.81 0.50 0.47 2.29 0.23 -1.26 -0.33 115.26 116.35 3ubp n ASN 31 Ca 0.08 -1.40 -0.19 0.00 -0.53 0.00 0.00 54.58 52.55 3ubp n ASN 31 Cb 0.53 -0.18 -0.09 0.00 -2.08 0.00 0.00 39.78 37.96 3ubp n ASN 31 CO 0.00 0.00 0.00 0.22 -0.93 0.00 0.00 177.26 176.55 3ubp h TYR 32 N -0.31 -1.16 -0.70 -2.53 3.20 -1.97 -1.21 116.97 112.30 3ubp h TYR 32 Ca -0.10 -0.02 0.02 0.00 3.14 0.00 0.00 58.73 61.77 3ubp h TYR 32 Cb 0.39 0.39 -0.04 0.00 1.54 0.00 0.00 36.73 39.01 3ubp h TYR 32 CO 0.00 -0.71 0.46 -1.00 -1.64 0.00 0.00 178.16 175.27 3ubp h PRO 33 N -1.21 0.85 -0.03 1.82 0.13 -1.99 -1.08 132.00 130.49 3ubp h PRO 33 Ca -0.12 -0.05 -0.00 0.00 -0.87 0.00 0.00 66.00 64.96 3ubp h PRO 33 Cb 0.94 -0.19 -0.00 0.00 0.13 0.00 0.00 31.00 31.87 3ubp h PRO 33 CO 0.19 0.56 0.01 0.93 -0.23 0.00 0.00 178.00 179.46 3ubp h GLU 34 N 0.88 0.05 -0.57 0.86 5.08 -1.92 -0.93 114.58 118.02 3ubp h GLU 34 Ca 0.27 -0.01 -0.01 0.00 -1.00 0.00 0.00 59.36 58.61 3ubp h GLU 34 Cb 0.00 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.22 3ubp h GLU 34 CO -0.07 0.21 0.33 0.00 -1.00 0.00 0.00 179.01 178.48 3ubp h ALA 35 N 0.84 0.73 -0.53 3.43 0.00 -0.95 -1.37 119.26 121.40 3ubp h ALA 35 Ca 0.01 -0.09 -0.01 0.00 0.00 0.00 0.00 54.91 54.82 3ubp h ALA 35 Cb 0.18 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 3ubp h ALA 35 CO -0.00 0.24 0.28 0.28 0.00 0.00 0.00 179.25 180.05 3ubp h VAL 36 N 0.78 1.18 -0.17 0.00 2.07 -1.08 -2.15 116.25 116.88 3ubp h VAL 36 Ca 0.20 -0.48 0.00 0.00 0.82 0.00 0.00 66.70 67.25 3ubp h VAL 36 Cb 0.02 0.53 -0.01 0.00 -1.52 0.00 0.00 31.29 30.31 3ubp h VAL 36 CO -0.04 0.20 0.10 0.00 0.02 0.00 0.00 177.57 177.86 3ubp h ALA 37 N 1.12 0.21 -0.36 1.67 0.00 -0.87 0.17 119.26 121.19 3ubp h ALA 37 Ca 0.19 -0.01 0.02 0.00 0.00 0.00 0.00 54.91 55.11 3ubp h ALA 37 Cb 0.06 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 17.77 3ubp h ALA 37 CO -0.03 -0.32 0.18 0.82 0.00 0.00 0.00 179.25 179.91 3ubp h ILE 38 N 0.21 0.99 -0.17 0.00 2.04 -1.08 -0.01 117.51 119.49 3ubp h ILE 38 Ca 0.06 -0.13 -0.14 0.00 1.00 0.00 0.00 64.86 65.66 3ubp h ILE 38 Cb -0.02 0.58 -0.01 0.00 -0.74 0.00 0.00 36.82 36.64 3ubp h ILE 38 CO -0.02 0.07 -0.48 0.40 0.00 0.00 0.00 178.15 178.12 3ubp h ILE 39 N 0.37 1.32 -0.04 -0.67 2.04 -1.07 -1.13 117.51 118.33 3ubp h ILE 39 Ca 0.15 -1.70 -0.00 0.00 1.00 0.00 0.00 64.86 64.31 3ubp h ILE 39 Cb 0.06 1.72 -0.00 0.00 -0.74 0.00 0.00 36.82 37.85 3ubp h ILE 39 CO -0.10 0.52 0.01 0.74 0.00 0.00 0.00 178.15 179.32 3ubp h THR 40 N 0.36 1.20 -0.28 -0.27 2.02 -0.49 -1.42 112.91 114.04 3ubp h THR 40 Ca 0.02 -0.60 -0.06 0.00 0.77 0.00 0.00 66.41 66.54 3ubp h THR 40 Cb 0.98 1.53 -0.02 0.00 -1.74 0.00 0.00 68.15 68.90 3ubp h THR 40 CO 0.09 0.16 -0.09 -1.28 0.37 0.00 0.00 175.52 174.77 3ubp h SER 41 N -0.17 0.43 -0.40 4.18 0.87 -0.90 -1.86 113.55 115.71 3ubp h SER 41 Ca 0.01 -0.10 0.06 0.00 -1.23 0.00 0.00 61.79 60.54 3ubp h SER 41 Cb 0.25 -0.11 -0.06 0.00 -0.44 0.00 0.00 62.40 62.04 3ubp h SER 41 CO 0.00 0.56 0.06 0.15 -0.53 0.00 0.00 176.83 177.07 3ubp h PHE 42 N 0.42 0.09 0.15 2.24 3.04 -0.80 -0.86 116.94 121.23 3ubp h PHE 42 Ca 0.08 0.03 -0.00 0.00 3.98 0.00 0.00 57.97 62.06 3ubp h PHE 42 Cb 0.42 0.02 -0.00 0.00 2.56 0.00 0.00 35.95 38.95 3ubp h PHE 42 CO 0.01 -0.01 -0.09 0.82 -2.02 0.00 0.00 178.31 177.02 3ubp h ILE 43 N 0.18 0.80 -0.71 1.41 2.04 -0.59 -0.63 117.51 120.01 3ubp h ILE 43 Ca 0.19 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 66.02 3ubp h ILE 43 Cb 0.24 0.80 -0.03 0.00 -0.74 0.00 0.00 36.82 37.09 3ubp h ILE 43 CO -0.27 0.00 0.31 0.24 0.00 0.00 0.00 178.15 178.43 3ubp h MET 44 N -0.24 1.04 -0.40 2.37 2.86 -1.00 -0.56 114.93 119.01 3ubp h MET 44 Ca -0.01 -0.17 -0.09 0.00 -2.06 0.00 0.00 59.70 57.36 3ubp h MET 44 Cb 0.20 -0.18 -0.02 0.00 0.06 0.00 0.00 31.60 31.66 3ubp h MET 44 CO 0.01 0.84 -0.13 0.93 1.06 0.00 0.00 176.91 179.63 3ubp h GLU 45 N 1.00 0.71 -0.51 1.72 4.39 -1.14 -1.47 114.58 119.30 3ubp h GLU 45 Ca 0.24 -0.24 -0.05 0.00 0.34 0.00 0.00 59.36 59.66 3ubp h GLU 45 Cb 0.17 -0.06 -0.02 0.00 -0.10 0.00 0.00 28.75 28.73 3ubp h GLU 45 CO -0.02 0.81 0.12 0.78 -1.16 0.00 0.00 179.01 179.53 3ubp h GLY 46 N 0.97 0.83 1.44 -3.84 0.00 -0.53 -0.48 103.07 101.46 3ubp h GLY 46 Ca 0.11 -0.47 -0.13 0.00 0.00 0.00 0.00 47.33 46.84 3ubp h GLY 46 CO 0.04 0.44 -0.34 0.00 0.00 0.00 0.00 176.54 176.68 3ubp h ALA 47 N 1.38 0.87 -0.12 3.60 0.00 -0.59 -1.73 119.26 122.68 3ubp h ALA 47 Ca 0.17 -0.41 -0.09 0.00 0.00 0.00 0.00 54.91 54.58 3ubp h ALA 47 Cb 0.28 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 3ubp h ALA 47 CO -0.00 0.63 -0.31 -0.09 0.00 0.00 0.00 179.25 179.48 3ubp h ARG 48 N 0.53 0.23 0.00 0.00 9.65 -0.78 -1.36 114.38 122.64 3ubp h ARG 48 Ca 0.06 -0.09 0.00 0.00 -1.10 0.00 0.00 59.98 58.85 3ubp h ARG 48 Cb 0.84 -0.01 0.00 0.00 -1.39 0.00 0.00 29.97 29.40 3ubp h ARG 48 CO 0.07 0.52 0.00 -0.25 2.80 0.00 0.00 179.97 183.11 3ubp n ASP 49 N -4.11 0.51 0.00 -3.80 8.00 -0.23 -4.90 116.55 112.01 3ubp n ASP 49 Ca -0.01 0.59 0.00 0.00 0.71 0.00 0.00 54.79 56.07 3ubp n ASP 49 Cb 0.40 -0.71 0.00 0.00 -0.02 0.00 0.00 41.12 40.79 3ubp n ASP 49 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3ubp n GLY 50 N 0.62 0.78 3.71 0.44 0.00 -0.51 -5.08 105.19 105.14 3ubp n GLY 50 Ca 0.04 -0.24 -0.30 0.00 0.00 0.00 0.00 46.02 45.52 3ubp n GLY 50 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3ubp s LYS 51 N -0.71 1.37 0.61 1.61 1.02 -0.68 -4.94 119.74 118.02 3ubp s LYS 51 Ca 0.00 1.03 -0.05 0.00 0.02 0.00 0.00 55.97 56.97 3ubp s LYS 51 Cb 0.00 -1.81 0.03 0.00 -0.52 0.00 0.00 37.83 35.53 3ubp s LYS 51 CO 0.00 -2.22 0.90 0.95 -0.92 0.00 0.00 175.35 174.06 3ubp s THR 52 N -2.85 3.09 0.14 2.17 -4.23 -1.26 -4.72 115.64 107.97 3ubp s THR 52 Ca 0.64 -0.22 -0.18 0.00 -1.18 0.00 0.00 61.69 60.75 3ubp s THR 52 Cb -0.19 -3.24 -0.03 0.00 1.34 0.00 0.00 72.50 70.38 3ubp s THR 52 CO 0.57 -0.24 1.78 0.58 -0.54 0.00 0.00 174.62 176.78 3ubp h VAL 53 N -0.24 1.09 -0.77 2.29 2.07 -1.95 -2.22 116.25 116.52 3ubp h VAL 53 Ca -0.45 -0.19 0.04 0.00 0.82 0.00 0.00 66.70 66.92 3ubp h VAL 53 Cb 1.28 0.66 -0.05 0.00 -1.52 0.00 0.00 31.29 31.66 3ubp h VAL 53 CO 0.59 0.09 0.49 0.00 0.02 0.00 0.00 177.57 178.76 3ubp h ALA 54 N 1.10 1.02 -0.25 1.67 0.00 -1.97 0.01 119.26 120.84 3ubp h ALA 54 Ca 0.11 -0.02 0.01 0.00 0.00 0.00 0.00 54.91 55.01 3ubp h ALA 54 Cb -0.02 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.51 3ubp h ALA 54 CO -0.02 0.27 0.13 0.52 0.00 0.00 0.00 179.25 180.15 3ubp h MET 55 N 0.93 0.27 0.00 0.00 2.07 -1.85 -3.01 114.93 113.34 3ubp h MET 55 Ca 0.32 -0.02 -0.11 0.00 -2.07 0.00 0.00 59.70 57.82 3ubp h MET 55 Cb 0.05 -0.06 -0.02 0.00 -1.87 0.00 0.00 31.60 29.70 3ubp h MET 55 CO -0.13 0.18 -0.51 -0.07 1.07 0.00 0.00 176.91 177.45 3ubp h LEU 56 N 0.28 0.00 -1.68 1.22 3.38 -0.81 0.34 115.31 118.04 3ubp h LEU 56 Ca 0.10 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.06 3ubp h LEU 56 Cb 0.02 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.75 3ubp h LEU 56 CO -0.06 0.51 0.10 0.24 0.09 0.00 0.00 178.44 179.32 3ubp h MET 57 N 0.00 0.31 0.07 1.13 2.86 -0.90 0.08 114.93 118.49 3ubp h MET 57 Ca -0.01 -0.03 -0.33 0.00 -2.06 0.00 0.00 59.70 57.27 3ubp h MET 57 Cb 0.96 -0.07 -0.03 0.00 0.06 0.00 0.00 31.60 32.53 3ubp h MET 57 CO 0.07 0.25 -1.86 0.39 1.06 0.00 0.00 176.91 176.82 3ubp n GLU 58 N -4.45 0.68 0.02 1.72 -0.58 -0.97 -4.24 120.64 112.82 3ubp n GLU 58 Ca 0.00 0.34 0.03 0.00 -0.42 0.00 0.00 57.16 57.12 3ubp n GLU 58 Cb 0.11 -1.69 0.41 0.00 -0.57 0.00 0.00 31.44 29.70 3ubp n GLU 58 CO 0.00 0.00 0.00 0.93 -0.48 0.00 0.00 177.13 177.58 3ubp h GLU 59 N -0.31 0.49 -0.01 3.49 5.08 -0.25 -2.45 114.58 120.62 3ubp h GLU 59 Ca -0.43 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 57.89 3ubp h GLU 59 Cb 1.79 -0.10 -0.00 0.00 0.50 0.00 0.00 28.75 30.93 3ubp h GLU 59 CO -0.04 0.37 0.03 0.78 -1.00 0.00 0.00 179.01 179.15 3ubp h GLY 60 N 0.58 0.00 1.76 -3.84 0.00 -1.15 -1.18 103.07 99.24 3ubp h GLY 60 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.46 3ubp h GLY 60 CO -0.02 0.00 0.00 0.28 0.00 0.00 0.00 176.54 176.80 3ubp n LYS 61 N -3.30 0.23 -0.12 4.80 5.02 -0.92 -3.91 118.16 119.95 3ubp n LYS 61 Ca -0.03 0.01 0.08 0.00 -2.02 0.00 0.00 58.31 56.35 3ubp n LYS 61 Cb 0.10 -1.50 0.11 0.00 -0.02 0.00 0.00 35.03 33.72 3ubp n LYS 61 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 3ubp n HIS 62 N -1.38 0.00 -0.01 2.13 8.25 -0.45 -4.72 115.22 119.05 3ubp n HIS 62 Ca 0.11 -0.80 -0.20 0.00 -0.26 0.00 0.00 57.72 56.56 3ubp n HIS 62 Cb 0.28 -0.13 -0.14 0.00 1.12 0.00 0.00 29.99 31.13 3ubp n HIS 62 CO 0.00 0.00 0.00 0.28 0.64 0.00 0.00 176.34 177.26 3ubp h VAL 63 N 1.04 1.18 -4.20 1.59 2.07 -1.68 -3.47 116.25 112.77 3ubp h VAL 63 Ca 0.00 -2.39 -0.51 0.00 0.82 0.00 0.00 66.70 64.63 3ubp h VAL 63 Cb 1.02 2.80 -0.29 0.00 -1.52 0.00 0.00 31.29 33.29 3ubp h VAL 63 CO 0.00 0.65 -0.82 -0.76 0.02 0.00 0.00 177.57 176.66 3ubp s LEU 64 N -7.71 2.01 0.45 2.57 1.43 -1.26 -5.10 118.68 111.06 3ubp s LEU 64 Ca -0.20 -0.28 0.07 0.00 -1.03 0.00 0.00 54.13 52.69 3ubp s LEU 64 Cb 0.03 -0.79 -0.02 0.00 0.03 0.00 0.00 46.19 45.44 3ubp s LEU 64 CO 0.75 0.18 0.27 0.42 0.23 0.00 0.00 176.35 178.19 3ubp s THR 65 N -0.30 2.15 0.48 5.49 -4.23 -1.26 -4.59 115.64 113.38 3ubp s THR 65 Ca 0.05 -1.59 0.13 0.00 -1.18 0.00 0.00 61.69 59.10 3ubp s THR 65 Cb -0.06 -2.74 0.26 0.00 1.34 0.00 0.00 72.50 71.30 3ubp s THR 65 CO -0.00 0.00 2.10 0.08 -0.54 0.00 0.00 174.62 176.26 3ubp h ARG 66 N 1.17 0.18 0.00 3.99 0.11 -1.90 0.10 114.38 118.03 3ubp h ARG 66 Ca -0.41 -0.01 0.00 0.00 0.10 0.00 0.00 59.98 59.66 3ubp h ARG 66 Cb 1.27 -0.04 0.00 0.00 1.11 0.00 0.00 29.97 32.31 3ubp h ARG 66 CO 0.64 0.14 0.00 -0.40 0.10 0.00 0.00 179.97 180.45 3ubp n ASP 67 N -4.50 0.00 0.18 0.08 5.75 -1.26 -2.52 116.55 114.29 3ubp n ASP 67 Ca -0.01 0.21 0.07 0.00 -0.01 0.00 0.00 54.79 55.05 3ubp n ASP 67 Cb 0.09 -0.39 0.12 0.00 -1.03 0.00 0.00 41.12 39.92 3ubp n ASP 67 CO 0.00 0.00 0.00 0.44 -0.11 0.00 0.00 177.20 177.53 3ubp h ASP 68 N 0.00 0.00 -2.64 -1.12 3.32 -1.36 -3.48 116.42 111.14 3ubp h ASP 68 Ca 0.00 0.00 -0.53 0.00 0.02 0.00 0.00 57.03 56.52 3ubp h ASP 68 Cb 0.32 0.00 -0.14 0.00 0.22 0.00 0.00 39.33 39.73 3ubp h ASP 68 CO 0.00 0.26 -0.67 0.68 -1.72 0.00 0.00 179.24 177.79 3ubp s VAL 69 N -3.12 1.81 0.78 -1.35 -7.23 -1.05 -0.91 120.40 109.34 3ubp s VAL 69 Ca 0.05 -2.15 -0.11 0.00 -1.81 0.00 0.00 61.98 57.96 3ubp s VAL 69 Cb 0.07 -2.52 0.07 0.00 0.56 0.00 0.00 36.38 34.55 3ubp s VAL 69 CO 0.70 -0.26 1.11 -0.04 -0.31 0.00 0.00 175.10 176.30 3ubp s MET 70 N -3.70 2.07 0.19 4.82 -1.94 0.56 -4.71 119.30 116.59 3ubp s MET 70 Ca 0.31 1.32 -0.32 0.00 -1.71 0.00 0.00 55.69 55.29 3ubp s MET 70 Cb 0.03 -1.87 -0.15 0.00 2.01 0.00 0.00 34.83 34.85 3ubp s MET 70 CO 0.13 -1.80 1.13 -1.91 -0.01 0.00 0.00 175.02 172.55 3ubp n GLU 71 N -3.45 1.17 0.00 2.03 2.13 -1.26 -2.08 120.64 119.17 3ubp n GLU 71 Ca 0.10 0.41 0.00 0.00 0.66 0.00 0.00 57.16 58.34 3ubp n GLU 71 Cb 0.52 -1.88 0.00 0.00 0.27 0.00 0.00 31.44 30.35 3ubp n GLU 71 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3ubp n GLY 72 N 1.90 2.78 0.28 8.31 0.00 -1.26 -4.90 105.19 112.30 3ubp n GLY 72 Ca 0.14 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 46.09 3ubp n GLY 72 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 3ubp h VAL 73 N 0.00 1.24 -0.71 1.61 2.07 -1.78 -1.52 116.25 117.16 3ubp h VAL 73 Ca 0.00 -0.78 0.10 0.00 0.82 0.00 0.00 66.70 66.84 3ubp h VAL 73 Cb 0.00 0.57 -0.08 0.00 -1.52 0.00 0.00 31.29 30.26 3ubp h VAL 73 CO 0.00 0.30 0.34 -0.65 0.02 0.00 0.00 177.57 177.58 3ubp h PRO 74 N 0.89 0.55 0.00 1.57 0.11 -1.83 -2.20 132.00 131.09 3ubp h PRO 74 Ca 0.21 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 66.28 3ubp h PRO 74 Cb 0.24 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 31.23 3ubp h PRO 74 CO -0.01 0.36 -0.16 0.93 -0.21 0.00 0.00 178.00 178.91 3ubp h GLU 75 N 0.56 0.00 0.00 1.05 3.07 -1.76 -2.93 114.58 114.58 3ubp h GLU 75 Ca 0.36 0.00 -0.10 0.00 -0.50 0.00 0.00 59.36 59.12 3ubp h GLU 75 Cb 0.42 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 28.32 3ubp h GLU 75 CO -0.30 0.00 -0.48 0.52 -1.40 0.00 0.00 179.01 177.35 3ubp h MET 76 N 0.00 0.00 -4.13 2.33 2.86 -0.65 -3.41 114.93 111.93 3ubp h MET 76 Ca 0.00 0.00 -0.76 0.00 -2.06 0.00 0.00 59.70 56.88 3ubp h MET 76 Cb 0.90 0.00 -0.24 0.00 0.06 0.00 0.00 31.60 32.32 3ubp h MET 76 CO 0.00 0.48 -0.21 0.42 1.06 0.00 0.00 176.91 178.67 3ubp s ILE 77 N -3.73 5.19 0.09 -1.22 1.01 -1.09 -4.89 121.20 116.55 3ubp s ILE 77 Ca -0.01 -1.45 -0.11 0.00 0.00 0.00 0.00 60.65 59.08 3ubp s ILE 77 Cb 0.12 -4.34 -0.23 0.00 0.01 0.00 0.00 42.46 38.02 3ubp s ILE 77 CO 0.73 -0.87 1.20 0.44 0.00 0.00 0.00 174.94 176.44 3ubp h ASP 78 N 8.90 0.76 -5.04 3.58 3.32 -1.83 -3.41 116.42 122.70 3ubp h ASP 78 Ca -0.30 -0.64 0.08 0.00 0.02 0.00 0.00 57.03 56.19 3ubp h ASP 78 Cb 1.10 -0.24 -0.05 0.00 0.22 0.00 0.00 39.33 40.36 3ubp h ASP 78 CO 1.04 1.45 0.26 1.51 -1.72 0.00 0.00 179.24 181.78 3ubp s ASP 79 N -7.25 -0.24 -0.06 6.45 1.47 -1.26 0.08 116.67 115.86 3ubp s ASP 79 Ca -0.08 -0.60 0.01 0.00 1.18 0.00 0.00 52.55 53.06 3ubp s ASP 79 Cb 0.07 0.70 0.02 0.00 -0.34 0.00 0.00 42.92 43.37 3ubp s ASP 79 CO 0.91 -1.30 -0.08 -0.63 0.68 0.00 0.00 175.17 174.74 3ubp s ILE 80 N -3.78 0.81 -0.01 2.11 1.01 -0.51 -4.95 121.20 115.88 3ubp s ILE 80 Ca 0.11 -0.28 0.07 0.00 0.00 0.00 0.00 60.65 60.56 3ubp s ILE 80 Cb -0.05 -0.79 -0.02 0.00 0.01 0.00 0.00 42.46 41.61 3ubp s ILE 80 CO 0.07 0.29 -0.23 -1.10 0.00 0.00 0.00 174.94 173.96 3ubp s GLN 81 N 0.86 2.15 -0.15 2.79 -0.21 -1.26 -0.53 119.66 123.31 3ubp s GLN 81 Ca -0.12 -0.91 -0.17 0.00 0.02 0.00 0.00 55.36 54.19 3ubp s GLN 81 Cb -0.15 -2.11 0.04 0.00 1.00 0.00 0.00 33.01 31.79 3ubp s GLN 81 CO 0.01 0.57 0.46 0.00 -2.12 0.00 0.00 175.29 174.21 3ubp s ALA 82 N -0.68 -1.15 -0.07 6.09 0.00 -0.53 -4.99 121.76 120.43 3ubp s ALA 82 Ca 0.11 1.21 0.03 0.00 0.00 0.00 0.00 51.96 53.31 3ubp s ALA 82 Cb -0.10 -0.63 -0.02 0.00 0.00 0.00 0.00 23.12 22.37 3ubp s ALA 82 CO 0.00 -0.23 -0.15 -1.21 0.00 0.00 0.00 175.76 174.17 3ubp s GLU 83 N -0.02 2.75 0.14 0.00 2.02 -1.26 -0.28 118.70 122.05 3ubp s GLU 83 Ca -0.02 -0.71 -0.14 0.00 0.02 0.00 0.00 54.97 54.12 3ubp s GLU 83 Cb -0.03 -2.43 0.02 0.00 0.10 0.00 0.00 34.13 31.79 3ubp s GLU 83 CO 0.02 0.49 0.37 0.00 0.02 0.00 0.00 175.26 176.16 3ubp s ALA 84 N -0.39 -0.67 -0.61 5.21 0.00 -1.12 -4.98 121.76 119.20 3ubp s ALA 84 Ca 0.04 -0.31 -0.27 0.00 0.00 0.00 0.00 51.96 51.42 3ubp s ALA 84 Cb -0.12 0.72 0.03 0.00 0.00 0.00 0.00 23.12 23.75 3ubp s ALA 84 CO 0.02 -0.66 1.18 0.99 0.00 0.00 0.00 175.76 177.30 3ubp s THR 85 N -3.85 4.00 0.94 0.00 2.01 -1.26 -1.89 115.64 115.58 3ubp s THR 85 Ca 0.07 0.71 -0.15 0.00 0.31 0.00 0.00 61.69 62.63 3ubp s THR 85 Cb 0.02 -4.75 0.19 0.00 0.01 0.00 0.00 72.50 67.97 3ubp s THR 85 CO -0.08 -1.43 1.30 -0.36 -0.69 0.00 0.00 174.62 173.36 3ubp s PHE 86 N 5.00 1.63 0.52 4.92 0.40 -0.37 -4.30 117.98 125.79 3ubp s PHE 86 Ca 0.40 0.29 0.19 0.00 -0.60 0.00 0.00 56.93 57.21 3ubp s PHE 86 Cb -0.08 -4.03 1.37 0.00 0.51 0.00 0.00 43.02 40.78 3ubp s PHE 86 CO 0.22 -2.57 2.15 -1.35 0.70 0.00 0.00 175.22 174.38 3ubp h PRO 87 N -1.56 0.00 -0.85 0.24 0.11 -1.91 -0.70 132.00 127.35 3ubp h PRO 87 Ca -0.44 0.00 -0.35 0.00 0.11 0.00 0.00 66.00 65.32 3ubp h PRO 87 Cb 1.24 0.00 -0.21 0.00 0.11 0.00 0.00 31.00 32.14 3ubp h PRO 87 CO 0.39 0.03 0.43 -0.40 -0.21 0.00 0.00 178.00 178.24 3ubp n ASP 88 N -4.33 4.29 0.00 -2.05 5.75 -1.26 -5.07 116.55 113.88 3ubp n ASP 88 Ca -0.03 -3.41 0.00 0.00 -0.01 0.00 0.00 54.79 51.34 3ubp n ASP 88 Cb 0.11 -0.79 0.00 0.00 -1.03 0.00 0.00 41.12 39.42 3ubp n ASP 88 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3ubp n GLY 89 N -0.63 -3.64 3.72 6.12 0.00 -0.27 -4.94 105.19 105.56 3ubp n GLY 89 Ca 0.49 -2.12 -0.42 0.00 0.00 0.00 0.00 46.02 43.98 3ubp n GLY 89 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3ubp s THR 90 N -0.79 2.69 0.06 2.61 2.01 -1.26 -1.23 115.64 119.74 3ubp s THR 90 Ca 0.00 0.51 0.00 0.00 0.31 0.00 0.00 61.69 62.51 3ubp s THR 90 Cb 0.00 -3.33 -0.04 0.00 0.01 0.00 0.00 72.50 69.15 3ubp s THR 90 CO 0.00 0.05 -0.05 -0.54 -0.69 0.00 0.00 174.62 173.39 3ubp s LYS 91 N 0.90 0.63 -0.15 4.92 -0.14 -0.79 -4.93 119.74 120.18 3ubp s LYS 91 Ca 0.68 -1.13 -0.10 0.00 -1.36 0.00 0.00 55.97 54.06 3ubp s LYS 91 Cb -0.43 0.03 -0.05 0.00 -1.68 0.00 0.00 37.83 35.70 3ubp s LYS 91 CO 0.33 -0.06 0.19 -1.17 -0.76 0.00 0.00 175.35 173.88 3ubp s LEU 92 N -2.63 4.30 -0.19 3.17 2.96 -1.26 -2.80 118.68 122.23 3ubp s LEU 92 Ca 0.04 0.43 -0.02 0.00 -0.22 0.00 0.00 54.13 54.36 3ubp s LEU 92 Cb 0.03 -2.18 -0.00 0.00 0.50 0.00 0.00 46.19 44.53 3ubp s LEU 92 CO -0.06 0.26 -0.09 -0.69 -1.32 0.00 0.00 176.35 174.44 3ubp s VAL 93 N -0.22 3.06 -0.26 1.68 1.01 0.62 -4.98 120.40 121.32 3ubp s VAL 93 Ca 0.13 -0.61 -0.04 0.00 0.00 0.00 0.00 61.98 61.46 3ubp s VAL 93 Cb -0.12 -2.35 0.01 0.00 0.00 0.00 0.00 36.38 33.92 3ubp s VAL 93 CO 0.03 0.47 -0.01 -0.89 0.00 0.00 0.00 175.10 174.70 3ubp s THR 94 N 1.17 3.36 -0.38 3.92 2.01 -1.26 -1.45 115.64 123.01 3ubp s THR 94 Ca 0.02 -0.81 -0.12 0.00 0.31 0.00 0.00 61.69 61.09 3ubp s THR 94 Cb -0.14 -2.69 0.02 0.00 0.01 0.00 0.00 72.50 69.70 3ubp s THR 94 CO -0.03 0.19 0.23 -0.69 -0.69 0.00 0.00 174.62 173.64 3ubp s VAL 95 N 1.41 4.82 0.10 3.82 1.01 0.31 -4.72 120.40 127.15 3ubp s VAL 95 Ca 0.02 -0.74 -0.29 0.00 0.00 0.00 0.00 61.98 60.97 3ubp s VAL 95 Cb -0.16 -3.66 -0.06 0.00 0.00 0.00 0.00 36.38 32.50 3ubp s VAL 95 CO -0.02 -0.23 0.93 -1.00 0.00 0.00 0.00 175.10 174.79 3ubp s HIS 96 N 1.60 3.81 -0.61 5.22 3.76 -1.26 -1.42 115.29 126.39 3ubp s HIS 96 Ca 0.03 1.75 -0.07 0.00 -0.15 0.00 0.00 55.06 56.63 3ubp s HIS 96 Cb -0.19 -3.02 0.01 0.00 1.11 0.00 0.00 32.58 30.50 3ubp s HIS 96 CO 0.08 0.22 0.50 0.09 -0.85 0.00 0.00 174.74 174.78 3ubp n ASN 97 N 2.76 -4.00 0.17 1.40 3.02 0.11 -4.81 115.26 113.91 3ubp n ASN 97 Ca 0.01 -0.66 0.02 0.00 -0.03 0.00 0.00 54.58 53.93 3ubp n ASN 97 Cb 0.49 -1.29 0.30 0.00 -0.61 0.00 0.00 39.78 38.67 3ubp n ASN 97 CO 0.00 0.00 0.00 1.55 -2.62 0.00 0.00 177.26 176.19 3ubp h PRO 98 N 0.32 0.00 -5.01 3.52 0.13 -1.79 -3.40 132.00 125.77 3ubp h PRO 98 Ca -0.52 0.00 -0.67 0.00 -0.87 0.00 0.00 66.00 63.95 3ubp h PRO 98 Cb 1.15 0.00 -0.33 0.00 0.13 0.00 0.00 31.00 31.94 3ubp h PRO 98 CO 0.28 0.46 -0.81 0.42 -0.23 0.00 0.00 178.00 178.11 3ubp s ILE 99 N -3.79 2.44 -2.45 -3.56 1.01 -1.26 -4.30 121.20 109.29 3ubp s ILE 99 Ca -0.01 -0.91 0.28 0.00 0.00 0.00 0.00 60.65 60.01 3ubp s ILE 99 Cb 0.13 -2.10 0.59 0.00 0.01 0.00 0.00 42.46 41.08 3ubp s ILE 99 CO 0.72 0.43 1.79 -1.20 0.00 0.00 0.00 174.94 176.69