#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2ubp n HIS 2 N 0.00 -2.17 -2.15 2.03 -0.00 -1.26 -4.95 115.22 106.72 2ubp n HIS 2 Ca 0.00 0.89 -0.42 0.00 -0.00 0.00 0.00 57.72 58.19 2ubp n HIS 2 Cb 0.00 -4.81 -0.03 0.00 -0.00 0.00 0.00 29.99 25.15 2ubp n HIS 2 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 2ubp s LEU 3 N -6.04 4.38 0.57 2.41 1.43 -1.26 -5.02 118.68 115.14 2ubp s LEU 3 Ca 0.09 2.38 0.04 0.00 -1.03 0.00 0.00 54.13 55.61 2ubp s LEU 3 Cb -0.01 -3.59 0.06 0.00 0.03 0.00 0.00 46.19 42.68 2ubp s LEU 3 CO 0.71 -0.65 0.78 0.54 0.23 0.00 0.00 176.35 177.96 2ubp s ASN 4 N 0.96 5.11 0.16 2.29 2.20 -1.26 -4.96 114.94 119.44 2ubp s ASN 4 Ca 0.64 -0.37 -0.17 0.00 -0.94 0.00 0.00 52.86 52.02 2ubp s ASN 4 Cb -0.38 -0.37 0.10 0.00 -2.00 0.00 0.00 41.25 38.60 2ubp s ASN 4 CO 0.32 -1.27 1.68 -0.65 -2.94 0.00 0.00 177.10 174.24 2ubp h PRO 5 N 0.09 0.03 -0.22 3.55 0.11 -2.01 -2.64 132.00 130.91 2ubp h PRO 5 Ca -0.38 -0.00 -0.07 0.00 0.11 0.00 0.00 66.00 65.67 2ubp h PRO 5 Cb 1.28 -0.01 -0.01 0.00 0.11 0.00 0.00 31.00 32.37 2ubp h PRO 5 CO 0.45 0.02 -0.15 0.00 -0.21 0.00 0.00 178.00 178.11 2ubp h ALA 6 N 1.38 1.33 -0.77 -0.75 0.00 -2.00 -2.45 119.26 116.00 2ubp h ALA 6 Ca 0.19 -0.26 -0.04 0.00 0.00 0.00 0.00 54.91 54.80 2ubp h ALA 6 Cb 0.29 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 17.93 2ubp h ALA 6 CO -0.38 0.45 0.33 0.93 0.00 0.00 0.00 179.25 180.59 2ubp h GLU 7 N 0.35 1.14 -0.06 0.00 5.08 -1.86 -0.45 114.58 118.77 2ubp h GLU 7 Ca 0.06 -0.19 -0.19 0.00 -1.00 0.00 0.00 59.36 58.04 2ubp h GLU 7 Cb 0.48 -0.19 -0.00 0.00 0.50 0.00 0.00 28.75 29.54 2ubp h GLU 7 CO 0.03 0.91 -0.78 0.87 -1.00 0.00 0.00 179.01 179.04 2ubp h LYS 8 N 1.11 0.40 -0.48 2.33 1.57 -1.39 -2.23 116.57 117.88 2ubp h LYS 8 Ca 0.26 -0.35 -0.00 0.00 -1.87 0.00 0.00 60.65 58.69 2ubp h LYS 8 Cb 0.18 0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.55 2ubp h LYS 8 CO -0.03 1.00 0.30 0.93 -0.57 0.00 0.00 179.45 181.08 2ubp h GLU 9 N 0.26 0.65 0.00 3.15 5.08 -1.12 -3.06 114.58 119.54 2ubp h GLU 9 Ca -0.04 -0.06 -0.03 0.00 -1.00 0.00 0.00 59.36 58.23 2ubp h GLU 9 Cb 1.37 -0.14 -0.00 0.00 0.50 0.00 0.00 28.75 30.48 2ubp h GLU 9 CO 0.13 0.47 -0.16 0.87 -1.00 0.00 0.00 179.01 179.32 2ubp h LYS 10 N 0.65 0.00 -0.94 2.33 1.57 -0.96 -2.03 116.57 117.19 2ubp h LYS 10 Ca 0.17 0.00 0.09 0.00 -1.87 0.00 0.00 60.65 59.04 2ubp h LYS 10 Cb -0.02 0.00 -0.07 0.00 0.08 0.00 0.00 32.23 32.22 2ubp h LYS 10 CO -0.03 0.16 0.60 -0.07 -0.57 0.00 0.00 179.45 179.54 2ubp h LEU 11 N 0.00 0.89 -1.59 2.94 3.38 -1.29 -1.75 115.31 117.89 2ubp h LEU 11 Ca -0.00 0.02 -0.04 0.00 0.09 0.00 0.00 57.88 57.95 2ubp h LEU 11 Cb 0.63 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 41.21 2ubp h LEU 11 CO 0.02 0.53 -0.21 1.56 0.09 0.00 0.00 178.44 180.43 2ubp h GLN 12 N 0.98 0.00 -0.16 1.13 1.08 -1.42 -1.76 115.11 114.96 2ubp h GLN 12 Ca 0.43 0.00 -0.04 0.00 -1.45 0.00 0.00 58.65 57.59 2ubp h GLN 12 Cb 0.35 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 27.77 2ubp h GLN 12 CO -0.19 0.21 -0.07 0.82 -0.95 0.00 0.00 178.83 178.66 2ubp h ILE 13 N 0.00 1.31 -0.32 2.54 2.04 -1.37 -1.12 117.51 120.58 2ubp h ILE 13 Ca -0.00 -1.09 0.06 0.00 1.00 0.00 0.00 64.86 64.83 2ubp h ILE 13 Cb 0.49 1.68 -0.06 0.00 -0.74 0.00 0.00 36.82 38.19 2ubp h ILE 13 CO 0.03 0.32 -0.04 0.15 0.00 0.00 0.00 178.15 178.61 2ubp h PHE 14 N 0.02 -0.10 -0.06 1.37 3.57 -1.21 0.00 116.94 120.54 2ubp h PHE 14 Ca 0.04 0.03 0.02 0.00 3.53 0.00 0.00 57.97 61.58 2ubp h PHE 14 Cb 0.53 0.09 -0.02 0.00 2.79 0.00 0.00 35.95 39.34 2ubp h PHE 14 CO 0.06 -0.10 -0.06 1.25 -2.23 0.00 0.00 178.31 177.23 2ubp h LEU 15 N 0.04 -0.19 -1.57 0.59 5.85 -1.24 -0.22 115.31 118.57 2ubp h LEU 15 Ca 0.16 0.04 0.04 0.00 0.84 0.00 0.00 57.88 58.96 2ubp h LEU 15 Cb 0.23 0.09 -0.03 0.00 0.37 0.00 0.00 40.66 41.32 2ubp h LEU 15 CO -0.30 -0.09 0.35 0.00 -0.34 0.00 0.00 178.44 178.07 2ubp h ALA 16 N 0.96 1.80 -0.15 1.25 0.00 -0.89 -1.66 119.26 120.56 2ubp h ALA 16 Ca 0.05 -0.02 -0.13 0.00 0.00 0.00 0.00 54.91 54.80 2ubp h ALA 16 Cb 0.15 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 2ubp h ALA 16 CO -0.11 0.13 -0.48 1.03 0.00 0.00 0.00 179.25 179.83 2ubp h SER 17 N 0.55 0.44 -0.36 0.00 0.87 -0.28 -1.44 113.55 113.32 2ubp h SER 17 Ca 0.22 -0.21 -0.04 0.00 -1.23 0.00 0.00 61.79 60.53 2ubp h SER 17 Cb 0.17 -0.12 -0.01 0.00 -0.44 0.00 0.00 62.40 62.00 2ubp h SER 17 CO -0.06 0.85 0.07 -0.33 -0.53 0.00 0.00 176.83 176.83 2ubp h GLU 18 N 0.32 0.59 -0.01 2.24 4.39 -0.50 -0.29 114.58 121.33 2ubp h GLU 18 Ca 0.02 -0.15 0.02 0.00 0.34 0.00 0.00 59.36 59.58 2ubp h GLU 18 Cb 0.97 -0.07 -0.02 0.00 -0.10 0.00 0.00 28.75 29.52 2ubp h GLU 18 CO 0.08 0.65 -0.10 1.25 -1.16 0.00 0.00 179.01 179.74 2ubp h LEU 19 N 0.44 -0.28 -0.60 1.33 5.85 -1.24 -2.00 115.31 118.81 2ubp h LEU 19 Ca 0.11 0.04 -0.00 0.00 0.84 0.00 0.00 57.88 58.88 2ubp h LEU 19 Cb 0.34 0.12 -0.03 0.00 0.37 0.00 0.00 40.66 41.46 2ubp h LEU 19 CO 0.00 -0.14 0.37 -0.07 -0.34 0.00 0.00 178.44 178.26 2ubp h LEU 20 N -0.16 0.71 -1.08 2.25 3.38 -1.14 -1.54 115.31 117.73 2ubp h LEU 20 Ca 0.04 -0.05 0.02 0.00 0.09 0.00 0.00 57.88 57.98 2ubp h LEU 20 Cb 0.22 -0.18 -0.05 0.00 0.09 0.00 0.00 40.66 40.74 2ubp h LEU 20 CO -0.11 0.55 0.62 -0.07 0.09 0.00 0.00 178.44 179.52 2ubp h LEU 21 N 0.81 1.05 -0.58 1.67 3.38 -0.92 0.24 115.31 120.96 2ubp h LEU 21 Ca 0.22 -0.02 -0.03 0.00 0.09 0.00 0.00 57.88 58.13 2ubp h LEU 21 Cb -0.04 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.44 2ubp h LEU 21 CO -0.04 0.74 0.23 0.03 0.09 0.00 0.00 178.44 179.49 2ubp h ARG 22 N 1.22 0.87 -0.39 1.13 3.08 -0.98 0.15 114.38 119.47 2ubp h ARG 22 Ca 0.36 -0.16 0.01 0.00 0.07 0.00 0.00 59.98 60.26 2ubp h ARG 22 Cb -0.06 -0.14 -0.02 0.00 0.08 0.00 0.00 29.97 29.83 2ubp h ARG 22 CO -0.10 0.74 0.25 0.00 -1.07 0.00 0.00 179.97 179.80 2ubp h ARG 23 N 0.80 0.50 -0.66 0.04 3.08 -0.92 -1.42 114.38 115.80 2ubp h ARG 23 Ca 0.19 -0.03 -0.04 0.00 0.07 0.00 0.00 59.98 60.17 2ubp h ARG 23 Cb 0.20 -0.11 -0.03 0.00 0.08 0.00 0.00 29.97 30.11 2ubp h ARG 23 CO -0.02 0.33 0.25 -0.22 -1.07 0.00 0.00 179.97 179.25 2ubp h LYS 24 N 0.52 0.98 0.00 0.04 3.64 -0.80 -2.23 116.57 118.71 2ubp h LYS 24 Ca 0.14 -0.17 -0.05 0.00 -1.27 0.00 0.00 60.65 59.30 2ubp h LYS 24 Cb -0.05 -0.16 -0.01 0.00 -0.41 0.00 0.00 32.23 31.60 2ubp h LYS 24 CO -0.04 0.81 -0.24 0.00 -2.27 0.00 0.00 179.45 177.71 2ubp h ALA 25 N 1.32 1.13 -0.44 5.00 0.00 -0.49 -0.68 119.26 125.09 2ubp h ALA 25 Ca 0.22 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.91 2ubp h ALA 25 Cb 0.21 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.96 2ubp h ALA 25 CO -0.02 0.30 0.00 2.89 0.00 0.00 0.00 179.25 182.43 2ubp n ARG 26 N -3.57 2.71 0.00 0.00 1.85 -0.58 -4.89 116.66 112.18 2ubp n ARG 26 Ca -0.01 -1.87 0.00 0.00 -1.00 0.00 0.00 57.85 54.98 2ubp n ARG 26 Cb 0.39 -1.63 0.00 0.00 -1.05 0.00 0.00 32.46 30.16 2ubp n ARG 26 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 2ubp n GLY 27 N 0.91 0.69 3.82 2.89 0.00 -0.26 -5.08 105.19 108.16 2ubp n GLY 27 Ca 0.17 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.85 2ubp n GLY 27 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2ubp s LEU 28 N 0.00 4.03 -0.05 0.99 1.43 -0.88 -5.02 118.68 119.18 2ubp s LEU 28 Ca 0.00 1.62 -0.30 0.00 -1.03 0.00 0.00 54.13 54.42 2ubp s LEU 28 Cb 0.00 -4.35 -0.02 0.00 0.03 0.00 0.00 46.19 41.84 2ubp s LEU 28 CO 0.00 -0.28 1.04 -0.54 0.23 0.00 0.00 176.35 176.80 2ubp s LYS 29 N -2.96 4.46 0.52 1.70 1.02 -1.26 -4.37 119.74 118.85 2ubp s LYS 29 Ca 0.58 1.47 -0.17 0.00 0.02 0.00 0.00 55.97 57.87 2ubp s LYS 29 Cb -0.11 -3.50 -0.07 0.00 -0.52 0.00 0.00 37.83 33.63 2ubp s LYS 29 CO 0.15 -0.25 1.00 -0.51 -0.92 0.00 0.00 175.35 174.83 2ubp s LEU 30 N 1.66 3.64 0.00 3.17 1.43 -0.11 -4.54 118.68 123.94 2ubp s LEU 30 Ca 0.51 1.65 0.02 0.00 -1.03 0.00 0.00 54.13 55.29 2ubp s LEU 30 Cb -0.21 -4.52 0.04 0.00 0.03 0.00 0.00 46.19 41.53 2ubp s LEU 30 CO 0.23 -0.69 0.28 -0.46 0.23 0.00 0.00 176.35 175.93 2ubp n ASN 31 N -1.54 0.62 0.46 2.29 0.23 -1.26 -0.49 115.26 115.57 2ubp n ASN 31 Ca 0.07 -1.46 -0.20 0.00 -0.53 0.00 0.00 54.58 52.46 2ubp n ASN 31 Cb 0.54 -0.16 -0.10 0.00 -2.08 0.00 0.00 39.78 37.98 2ubp n ASN 31 CO 0.00 0.00 0.00 0.22 -0.93 0.00 0.00 177.26 176.55 2ubp h TYR 32 N -0.11 -1.30 -0.90 -2.53 3.20 -1.97 -1.16 116.97 112.20 2ubp h TYR 32 Ca -0.09 -0.02 -0.00 0.00 3.14 0.00 0.00 58.73 61.76 2ubp h TYR 32 Cb 0.40 0.46 -0.04 0.00 1.54 0.00 0.00 36.73 39.09 2ubp h TYR 32 CO 0.00 -0.75 0.55 -1.00 -1.64 0.00 0.00 178.16 175.32 2ubp h PRO 33 N -1.25 1.22 -0.31 1.82 0.13 -1.99 -1.14 132.00 130.50 2ubp h PRO 33 Ca -0.11 -0.11 -0.01 0.00 -0.87 0.00 0.00 66.00 64.90 2ubp h PRO 33 Cb 0.99 -0.26 -0.01 0.00 0.13 0.00 0.00 31.00 31.85 2ubp h PRO 33 CO 0.14 0.85 0.15 0.93 -0.23 0.00 0.00 178.00 179.83 2ubp h GLU 34 N 1.24 0.44 -0.28 0.86 5.08 -1.92 -0.34 114.58 119.67 2ubp h GLU 34 Ca 0.33 -0.07 -0.02 0.00 -1.00 0.00 0.00 59.36 58.60 2ubp h GLU 34 Cb -0.06 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.09 2ubp h GLU 34 CO -0.06 0.42 0.09 0.00 -1.00 0.00 0.00 179.01 178.45 2ubp h ALA 35 N 1.00 0.36 -0.45 3.43 0.00 -0.87 -1.25 119.26 121.49 2ubp h ALA 35 Ca 0.10 -0.15 0.03 0.00 0.00 0.00 0.00 54.91 54.90 2ubp h ALA 35 Cb 0.12 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 17.77 2ubp h ALA 35 CO -0.01 -0.00 0.23 0.28 0.00 0.00 0.00 179.25 179.75 2ubp h VAL 36 N 0.29 0.98 -0.34 0.00 2.07 -1.12 -2.12 116.25 116.00 2ubp h VAL 36 Ca 0.09 -0.16 0.01 0.00 0.82 0.00 0.00 66.70 67.46 2ubp h VAL 36 Cb 0.24 0.48 -0.02 0.00 -1.52 0.00 0.00 31.29 30.48 2ubp h VAL 36 CO -0.00 0.08 0.22 0.00 0.02 0.00 0.00 177.57 177.89 2ubp h ALA 37 N 1.23 0.44 -0.40 1.67 0.00 -0.67 -0.17 119.26 121.36 2ubp h ALA 37 Ca 0.19 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.08 2ubp h ALA 37 Cb 0.09 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.73 2ubp h ALA 37 CO -0.13 -0.11 0.24 0.82 0.00 0.00 0.00 179.25 180.07 2ubp h ILE 38 N 0.45 1.13 -0.28 0.00 2.04 -1.05 -1.33 117.51 118.48 2ubp h ILE 38 Ca 0.13 -0.29 -0.14 0.00 1.00 0.00 0.00 64.86 65.56 2ubp h ILE 38 Cb -0.04 0.59 -0.01 0.00 -0.74 0.00 0.00 36.82 36.62 2ubp h ILE 38 CO -0.04 0.13 -0.38 0.40 0.00 0.00 0.00 178.15 178.26 2ubp h ILE 39 N 0.53 1.29 -0.29 -0.67 2.04 -1.22 -1.54 117.51 117.65 2ubp h ILE 39 Ca 0.14 -1.55 -0.01 0.00 1.00 0.00 0.00 64.86 64.45 2ubp h ILE 39 Cb -0.01 1.49 -0.01 0.00 -0.74 0.00 0.00 36.82 37.55 2ubp h ILE 39 CO -0.03 0.49 0.13 0.74 0.00 0.00 0.00 178.15 179.49 2ubp h THR 40 N 0.53 1.17 -0.19 -0.27 2.02 -0.82 -1.86 112.91 113.50 2ubp h THR 40 Ca 0.05 -0.49 -0.11 0.00 0.77 0.00 0.00 66.41 66.63 2ubp h THR 40 Cb 0.90 0.94 -0.01 0.00 -1.74 0.00 0.00 68.15 68.24 2ubp h THR 40 CO 0.08 0.17 -0.35 -1.28 0.37 0.00 0.00 175.52 174.51 2ubp h SER 41 N 0.33 0.41 -0.38 4.18 0.87 -1.18 -1.42 113.55 116.37 2ubp h SER 41 Ca 0.10 -0.16 0.05 0.00 -1.23 0.00 0.00 61.79 60.55 2ubp h SER 41 Cb 0.15 -0.11 -0.05 0.00 -0.44 0.00 0.00 62.40 61.95 2ubp h SER 41 CO -0.01 0.74 0.11 0.15 -0.53 0.00 0.00 176.83 177.29 2ubp h PHE 42 N 0.34 0.20 -0.10 2.24 3.04 -0.95 0.21 116.94 121.92 2ubp h PHE 42 Ca 0.04 0.02 -0.00 0.00 3.98 0.00 0.00 57.97 62.01 2ubp h PHE 42 Cb 0.78 -0.03 -0.00 0.00 2.56 0.00 0.00 35.95 39.25 2ubp h PHE 42 CO 0.02 0.07 0.06 0.82 -2.02 0.00 0.00 178.31 177.25 2ubp h ILE 43 N 0.26 1.08 -0.31 1.41 2.04 -0.80 0.26 117.51 121.46 2ubp h ILE 43 Ca 0.18 -0.22 -0.01 0.00 1.00 0.00 0.00 64.86 65.81 2ubp h ILE 43 Cb 0.18 1.05 -0.01 0.00 -0.74 0.00 0.00 36.82 37.29 2ubp h ILE 43 CO -0.20 0.07 0.17 0.24 0.00 0.00 0.00 178.15 178.43 2ubp h MET 44 N 0.08 0.43 -0.12 2.37 2.86 -0.94 -0.95 114.93 118.65 2ubp h MET 44 Ca 0.04 -0.05 -0.06 0.00 -2.06 0.00 0.00 59.70 57.57 2ubp h MET 44 Cb 0.07 -0.08 -0.01 0.00 0.06 0.00 0.00 31.60 31.63 2ubp h MET 44 CO -0.01 0.37 -0.19 0.93 1.06 0.00 0.00 176.91 179.07 2ubp h GLU 45 N 0.37 0.19 -0.14 1.72 4.39 -0.92 -2.28 114.58 117.92 2ubp h GLU 45 Ca 0.11 -0.05 -0.10 0.00 0.34 0.00 0.00 59.36 59.65 2ubp h GLU 45 Cb 0.07 -0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 28.68 2ubp h GLU 45 CO -0.02 0.39 -0.37 0.78 -1.16 0.00 0.00 179.01 178.63 2ubp h GLY 46 N 0.82 0.33 1.35 -3.84 0.00 -0.45 0.24 103.07 101.52 2ubp h GLY 46 Ca 0.03 -0.30 -0.12 0.00 0.00 0.00 0.00 47.33 46.95 2ubp h GLY 46 CO 0.03 0.27 -0.25 0.00 0.00 0.00 0.00 176.54 176.59 2ubp h ALA 47 N 1.36 0.87 0.00 3.60 0.00 -0.94 -1.75 119.26 122.40 2ubp h ALA 47 Ca 0.03 -0.38 -0.10 0.00 0.00 0.00 0.00 54.91 54.45 2ubp h ALA 47 Cb 0.77 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.41 2ubp h ALA 47 CO 0.06 0.63 -0.48 -0.09 0.00 0.00 0.00 179.25 179.37 2ubp h ARG 48 N 0.65 0.00 0.00 0.00 9.65 -0.95 -0.91 114.38 122.82 2ubp h ARG 48 Ca 0.08 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.96 2ubp h ARG 48 Cb 0.76 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 29.34 2ubp h ARG 48 CO 0.06 0.48 0.00 -0.25 2.80 0.00 0.00 179.97 183.06 2ubp n ASP 49 N -3.93 0.00 0.00 -3.80 8.00 0.03 -4.90 116.55 111.96 2ubp n ASP 49 Ca -0.01 0.30 0.00 0.00 0.71 0.00 0.00 54.79 55.79 2ubp n ASP 49 Cb 0.51 -0.42 0.00 0.00 -0.02 0.00 0.00 41.12 41.18 2ubp n ASP 49 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2ubp n GLY 50 N 0.81 0.80 3.65 0.44 0.00 -0.35 -5.07 105.19 105.47 2ubp n GLY 50 Ca 0.08 -0.03 -0.30 0.00 0.00 0.00 0.00 46.02 45.77 2ubp n GLY 50 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2ubp s LYS 51 N -0.61 0.68 0.52 1.61 1.02 -0.68 -4.93 119.74 117.36 2ubp s LYS 51 Ca 0.00 0.99 -0.02 0.00 0.02 0.00 0.00 55.97 56.95 2ubp s LYS 51 Cb 0.00 -1.73 0.01 0.00 -0.52 0.00 0.00 37.83 35.59 2ubp s LYS 51 CO 0.00 -2.68 0.78 0.95 -0.92 0.00 0.00 175.35 173.48 2ubp s THR 52 N -2.76 3.73 0.25 2.17 -4.23 -1.26 -4.71 115.64 108.84 2ubp s THR 52 Ca 0.65 -0.28 -0.05 0.00 -1.18 0.00 0.00 61.69 60.83 2ubp s THR 52 Cb -0.21 -3.43 0.25 0.00 1.34 0.00 0.00 72.50 70.45 2ubp s THR 52 CO 0.59 -0.37 1.90 0.58 -0.54 0.00 0.00 174.62 176.79 2ubp h VAL 53 N 0.11 1.19 -0.27 2.29 2.07 -1.96 -2.30 116.25 117.38 2ubp h VAL 53 Ca -0.45 -0.43 -0.14 0.00 0.82 0.00 0.00 66.70 66.50 2ubp h VAL 53 Cb 1.26 -0.17 -0.01 0.00 -1.52 0.00 0.00 31.29 30.85 2ubp h VAL 53 CO 0.58 0.23 -0.41 0.00 0.02 0.00 0.00 177.57 177.99 2ubp h ALA 54 N 1.39 0.79 -0.78 1.67 0.00 -1.98 -1.56 119.26 118.79 2ubp h ALA 54 Ca 0.38 -0.45 -0.02 0.00 0.00 0.00 0.00 54.91 54.82 2ubp h ALA 54 Cb -0.04 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 17.61 2ubp h ALA 54 CO -0.11 0.65 0.40 0.52 0.00 0.00 0.00 179.25 180.71 2ubp h MET 55 N 0.52 1.10 0.00 0.00 2.07 -1.87 -2.60 114.93 114.16 2ubp h MET 55 Ca 0.04 -0.14 -0.13 0.00 -2.07 0.00 0.00 59.70 57.40 2ubp h MET 55 Cb 0.93 -0.21 -0.02 0.00 -1.87 0.00 0.00 31.60 30.43 2ubp h MET 55 CO 0.08 0.84 -0.60 -0.07 1.07 0.00 0.00 176.91 178.23 2ubp h LEU 56 N 1.09 0.00 -0.92 1.22 3.38 -0.93 0.11 115.31 119.27 2ubp h LEU 56 Ca 0.27 0.00 -0.10 0.00 0.09 0.00 0.00 57.88 58.15 2ubp h LEU 56 Cb 0.07 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.81 2ubp h LEU 56 CO -0.04 0.60 -0.23 0.24 0.09 0.00 0.00 178.44 179.10 2ubp h MET 57 N 0.00 0.53 0.05 1.13 2.86 -1.10 0.23 114.93 118.62 2ubp h MET 57 Ca -0.01 -0.19 -0.00 0.00 -2.06 0.00 0.00 59.70 57.44 2ubp h MET 57 Cb 1.21 -0.03 0.00 0.00 0.06 0.00 0.00 31.60 32.84 2ubp h MET 57 CO 0.08 0.72 -0.02 0.93 1.06 0.00 0.00 176.91 179.68 2ubp h GLU 58 N 0.47 -0.06 -0.26 1.72 5.08 -1.14 -3.37 114.58 117.02 2ubp h GLU 58 Ca 0.07 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.42 2ubp h GLU 58 Cb 0.66 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.91 2ubp h GLU 58 CO 0.05 0.55 0.09 0.93 -1.00 0.00 0.00 179.01 179.62 2ubp h GLU 59 N -0.92 0.37 0.00 2.33 5.08 -0.68 -2.55 114.58 118.21 2ubp h GLU 59 Ca -0.01 -0.04 -0.00 0.00 -1.00 0.00 0.00 59.36 58.31 2ubp h GLU 59 Cb 0.63 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 29.81 2ubp h GLU 59 CO 0.01 0.33 -0.00 0.78 -1.00 0.00 0.00 179.01 179.13 2ubp h GLY 60 N 0.54 0.00 0.38 -3.84 0.00 -0.69 -1.68 103.07 97.78 2ubp h GLY 60 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.42 2ubp h GLY 60 CO -0.01 0.00 -0.03 0.28 0.00 0.00 0.00 176.54 176.78 2ubp n LYS 61 N -3.10 1.19 0.00 4.80 5.02 -0.96 -3.64 118.16 121.47 2ubp n LYS 61 Ca -0.03 -0.44 0.00 0.00 -2.02 0.00 0.00 58.31 55.82 2ubp n LYS 61 Cb 0.10 -1.49 0.00 0.00 -0.02 0.00 0.00 35.03 33.62 2ubp n LYS 61 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 2ubp n HIS 62 N -0.52 0.00 -0.06 2.13 8.25 -0.64 -4.69 115.22 119.70 2ubp n HIS 62 Ca 0.20 -0.26 -0.14 0.00 -0.26 0.00 0.00 57.72 57.26 2ubp n HIS 62 Cb 0.25 -0.03 -0.07 0.00 1.12 0.00 0.00 29.99 31.26 2ubp n HIS 62 CO 0.00 0.00 0.00 0.28 0.64 0.00 0.00 176.34 177.26 2ubp h VAL 63 N 0.68 1.34 -4.12 1.59 2.07 -1.62 -3.46 116.25 112.74 2ubp h VAL 63 Ca 0.00 -1.58 -0.49 0.00 0.82 0.00 0.00 66.70 65.45 2ubp h VAL 63 Cb 0.50 1.92 -0.26 0.00 -1.52 0.00 0.00 31.29 31.93 2ubp h VAL 63 CO 0.00 0.48 -0.81 -0.76 0.02 0.00 0.00 177.57 176.50 2ubp s LEU 64 N -8.84 2.14 0.46 2.57 1.43 -1.26 -5.09 118.68 110.08 2ubp s LEU 64 Ca -0.13 -0.43 0.06 0.00 -1.03 0.00 0.00 54.13 52.60 2ubp s LEU 64 Cb 0.06 -0.73 -0.02 0.00 0.03 0.00 0.00 46.19 45.53 2ubp s LEU 64 CO 0.81 0.10 0.21 0.42 0.23 0.00 0.00 176.35 178.12 2ubp s THR 65 N -0.71 1.99 0.43 5.49 -4.23 -1.26 -4.56 115.64 112.78 2ubp s THR 65 Ca 0.04 -1.69 0.10 0.00 -1.18 0.00 0.00 61.69 58.97 2ubp s THR 65 Cb -0.08 -2.67 0.24 0.00 1.34 0.00 0.00 72.50 71.33 2ubp s THR 65 CO 0.01 0.00 2.04 0.08 -0.54 0.00 0.00 174.62 176.21 2ubp h ARG 66 N 1.25 0.30 0.00 3.99 0.11 -1.92 -0.87 114.38 117.24 2ubp h ARG 66 Ca -0.42 -0.03 0.00 0.00 0.10 0.00 0.00 59.98 59.63 2ubp h ARG 66 Cb 1.27 -0.06 0.00 0.00 1.11 0.00 0.00 29.97 32.29 2ubp h ARG 66 CO 0.67 0.27 0.00 -3.47 0.10 0.00 0.00 179.97 177.54 2ubp n ASP 67 N -4.43 0.21 0.18 0.08 2.03 -1.26 -2.34 116.55 111.02 2ubp n ASP 67 Ca 0.00 0.54 0.10 0.00 0.52 0.00 0.00 54.79 55.95 2ubp n ASP 67 Cb 0.13 -0.59 0.11 0.00 -0.72 0.00 0.00 41.12 40.05 2ubp n ASP 67 CO 0.00 0.00 0.00 0.44 -1.92 0.00 0.00 177.20 175.72 2ubp h ASP 68 N 0.00 0.00 -2.33 1.67 3.32 -1.55 -3.48 116.42 114.06 2ubp h ASP 68 Ca 0.00 0.00 -0.57 0.00 0.02 0.00 0.00 57.03 56.48 2ubp h ASP 68 Cb 0.38 0.00 -0.14 0.00 0.22 0.00 0.00 39.33 39.79 2ubp h ASP 68 CO 0.00 0.10 -0.70 0.68 -1.72 0.00 0.00 179.24 177.60 2ubp s VAL 69 N -3.18 2.09 0.85 -1.35 -7.23 -0.99 -0.93 120.40 109.67 2ubp s VAL 69 Ca 0.05 -2.22 -0.11 0.00 -1.81 0.00 0.00 61.98 57.89 2ubp s VAL 69 Cb 0.06 -2.50 0.11 0.00 0.56 0.00 0.00 36.38 34.61 2ubp s VAL 69 CO 0.70 -0.29 1.11 -0.04 -0.31 0.00 0.00 175.10 176.27 2ubp s MET 70 N -3.63 1.56 0.22 4.82 -1.94 0.36 -4.72 119.30 115.97 2ubp s MET 70 Ca 0.31 1.23 -0.32 0.00 -1.71 0.00 0.00 55.69 55.19 2ubp s MET 70 Cb 0.01 -1.81 -0.13 0.00 2.01 0.00 0.00 34.83 34.91 2ubp s MET 70 CO 0.14 -2.15 1.59 -1.91 -0.01 0.00 0.00 175.02 172.68 2ubp n GLU 71 N -3.87 2.43 0.00 2.03 2.13 -1.26 -1.90 120.64 120.19 2ubp n GLU 71 Ca 0.09 0.87 0.00 0.00 0.66 0.00 0.00 57.16 58.78 2ubp n GLU 71 Cb 0.53 -2.64 0.00 0.00 0.27 0.00 0.00 31.44 29.60 2ubp n GLU 71 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2ubp n GLY 72 N 3.05 3.13 0.22 8.31 0.00 -1.26 -4.91 105.19 113.74 2ubp n GLY 72 Ca 0.14 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 46.07 2ubp n GLY 72 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 2ubp h VAL 73 N 0.00 1.21 -0.65 1.61 2.07 -1.74 -1.84 116.25 116.91 2ubp h VAL 73 Ca 0.00 -0.66 0.14 0.00 0.82 0.00 0.00 66.70 67.00 2ubp h VAL 73 Cb 0.00 0.74 -0.12 0.00 -1.52 0.00 0.00 31.29 30.39 2ubp h VAL 73 CO 0.00 0.25 -0.09 -0.65 0.02 0.00 0.00 177.57 177.10 2ubp h PRO 74 N 0.64 0.04 0.00 1.57 0.11 -1.85 -2.06 132.00 130.45 2ubp h PRO 74 Ca 0.16 -0.00 -0.02 0.00 0.11 0.00 0.00 66.00 66.25 2ubp h PRO 74 Cb 0.20 -0.01 -0.00 0.00 0.11 0.00 0.00 31.00 31.30 2ubp h PRO 74 CO -0.01 0.03 -0.07 0.93 -0.21 0.00 0.00 178.00 178.66 2ubp h GLU 75 N 0.05 0.00 0.00 1.05 3.07 -1.79 -2.96 114.58 114.00 2ubp h GLU 75 Ca 0.33 0.00 -0.16 0.00 -0.50 0.00 0.00 59.36 59.03 2ubp h GLU 75 Cb 0.53 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 28.42 2ubp h GLU 75 CO -0.63 0.07 -0.75 0.52 -1.40 0.00 0.00 179.01 176.83 2ubp h MET 76 N 0.00 0.00 -4.54 2.33 2.86 -0.63 -3.41 114.93 111.54 2ubp h MET 76 Ca -0.00 0.00 -0.72 0.00 -2.06 0.00 0.00 59.70 56.92 2ubp h MET 76 Cb 0.83 0.00 -0.21 0.00 0.06 0.00 0.00 31.60 32.28 2ubp h MET 76 CO 0.01 0.75 0.06 0.42 1.06 0.00 0.00 176.91 179.21 2ubp s ILE 77 N -3.29 4.93 0.03 -1.22 1.01 -1.05 -4.90 121.20 116.71 2ubp s ILE 77 Ca -0.00 -1.17 -0.05 0.00 0.00 0.00 0.00 60.65 59.43 2ubp s ILE 77 Cb 0.12 -4.46 -0.29 0.00 0.01 0.00 0.00 42.46 37.84 2ubp s ILE 77 CO 0.78 -1.08 0.97 0.44 0.00 0.00 0.00 174.94 176.05 2ubp h ASP 78 N 9.07 0.45 -5.06 3.58 3.32 -1.82 -3.41 116.42 122.55 2ubp h ASP 78 Ca -0.27 -0.55 0.03 0.00 0.02 0.00 0.00 57.03 56.26 2ubp h ASP 78 Cb 1.09 -0.15 -0.07 0.00 0.22 0.00 0.00 39.33 40.42 2ubp h ASP 78 CO 1.08 1.45 0.14 1.51 -1.72 0.00 0.00 179.24 181.69 2ubp s ASP 79 N -7.10 -0.24 -0.07 6.45 1.47 -1.26 -0.03 116.67 115.88 2ubp s ASP 79 Ca -0.07 -0.64 0.01 0.00 1.18 0.00 0.00 52.55 53.02 2ubp s ASP 79 Cb 0.07 0.68 0.02 0.00 -0.34 0.00 0.00 42.92 43.35 2ubp s ASP 79 CO 0.87 -1.26 -0.09 -0.63 0.68 0.00 0.00 175.17 174.74 2ubp s ILE 80 N -3.93 0.93 -0.01 2.11 1.01 -0.51 -4.97 121.20 115.82 2ubp s ILE 80 Ca 0.13 -0.32 0.07 0.00 0.00 0.00 0.00 60.65 60.54 2ubp s ILE 80 Cb -0.04 -0.90 -0.02 0.00 0.01 0.00 0.00 42.46 41.51 2ubp s ILE 80 CO 0.06 0.32 -0.24 -1.10 0.00 0.00 0.00 174.94 173.98 2ubp s GLN 81 N 1.04 1.90 -0.13 2.79 -0.21 -1.26 -0.50 119.66 123.29 2ubp s GLN 81 Ca -0.08 -0.86 -0.19 0.00 0.02 0.00 0.00 55.36 54.25 2ubp s GLN 81 Cb -0.14 -1.86 0.05 0.00 1.00 0.00 0.00 33.01 32.05 2ubp s GLN 81 CO -0.00 0.51 0.49 0.00 -2.12 0.00 0.00 175.29 174.16 2ubp s ALA 82 N -0.58 -1.22 -0.11 6.09 0.00 -0.70 -5.01 121.76 120.23 2ubp s ALA 82 Ca 0.09 1.18 0.02 0.00 0.00 0.00 0.00 51.96 53.25 2ubp s ALA 82 Cb -0.09 -0.52 -0.01 0.00 0.00 0.00 0.00 23.12 22.50 2ubp s ALA 82 CO -0.01 -0.26 -0.17 -1.21 0.00 0.00 0.00 175.76 174.11 2ubp s GLU 83 N -0.27 3.17 0.12 0.00 2.02 -1.26 -0.49 118.70 121.99 2ubp s GLU 83 Ca -0.04 -0.76 -0.10 0.00 0.02 0.00 0.00 54.97 54.09 2ubp s GLU 83 Cb -0.03 -2.48 0.00 0.00 0.10 0.00 0.00 34.13 31.72 2ubp s GLU 83 CO 0.03 0.24 0.25 0.00 0.02 0.00 0.00 175.26 175.80 2ubp s ALA 84 N 0.24 -0.25 -0.61 5.21 0.00 -1.01 -4.97 121.76 120.37 2ubp s ALA 84 Ca -0.12 -0.63 -0.26 0.00 0.00 0.00 0.00 51.96 50.96 2ubp s ALA 84 Cb -0.16 0.62 0.04 0.00 0.00 0.00 0.00 23.12 23.62 2ubp s ALA 84 CO 0.06 -0.57 1.10 0.99 0.00 0.00 0.00 175.76 177.34 2ubp s THR 85 N -3.89 4.12 1.00 0.00 2.01 -1.26 -1.75 115.64 115.88 2ubp s THR 85 Ca 0.08 0.48 -0.17 0.00 0.31 0.00 0.00 61.69 62.40 2ubp s THR 85 Cb 0.04 -4.69 0.22 0.00 0.01 0.00 0.00 72.50 68.08 2ubp s THR 85 CO -0.08 -1.36 1.32 -0.36 -0.69 0.00 0.00 174.62 173.44 2ubp s PHE 86 N 4.66 1.34 0.49 4.92 0.40 -0.32 -4.36 117.98 125.11 2ubp s PHE 86 Ca 0.35 0.29 0.18 0.00 -0.60 0.00 0.00 56.93 57.16 2ubp s PHE 86 Cb -0.10 -4.11 1.25 0.00 0.51 0.00 0.00 43.02 40.57 2ubp s PHE 86 CO 0.20 -2.87 2.09 -1.35 0.70 0.00 0.00 175.22 173.99 2ubp h PRO 87 N -1.80 0.00 -0.97 0.24 0.11 -1.91 -1.11 132.00 126.57 2ubp h PRO 87 Ca -0.44 0.00 -0.54 0.00 0.11 0.00 0.00 66.00 65.13 2ubp h PRO 87 Cb 1.23 0.00 -0.30 0.00 0.11 0.00 0.00 31.00 32.04 2ubp h PRO 87 CO 0.35 0.09 0.66 -0.40 -0.21 0.00 0.00 178.00 178.49 2ubp n ASP 88 N -4.26 4.54 0.00 -2.05 5.75 -1.26 -5.06 116.55 114.20 2ubp n ASP 88 Ca -0.03 -3.66 0.00 0.00 -0.01 0.00 0.00 54.79 51.10 2ubp n ASP 88 Cb 0.17 -0.86 0.00 0.00 -1.03 0.00 0.00 41.12 39.40 2ubp n ASP 88 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 2ubp n GLY 89 N -1.10 0.08 3.74 6.12 0.00 -0.42 -4.93 105.19 108.68 2ubp n GLY 89 Ca 0.59 -2.00 -0.42 0.00 0.00 0.00 0.00 46.02 44.20 2ubp n GLY 89 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2ubp s THR 90 N -1.00 2.68 0.04 2.61 2.01 -1.26 -1.18 115.64 119.54 2ubp s THR 90 Ca 0.00 0.54 -0.01 0.00 0.31 0.00 0.00 61.69 62.54 2ubp s THR 90 Cb 0.00 -3.35 -0.03 0.00 0.01 0.00 0.00 72.50 69.13 2ubp s THR 90 CO 0.00 0.08 -0.03 -0.54 -0.69 0.00 0.00 174.62 173.44 2ubp s LYS 91 N -0.00 0.52 -0.16 4.92 -0.14 -0.72 -4.91 119.74 119.25 2ubp s LYS 91 Ca 0.62 -1.03 -0.14 0.00 -1.36 0.00 0.00 55.97 54.06 2ubp s LYS 91 Cb -0.42 0.18 -0.05 0.00 -1.68 0.00 0.00 37.83 35.86 2ubp s LYS 91 CO 0.40 -0.09 0.29 -1.17 -0.76 0.00 0.00 175.35 174.02 2ubp s LEU 92 N -2.47 4.24 -0.14 3.17 2.96 -1.26 -2.42 118.68 122.76 2ubp s LEU 92 Ca -0.00 0.49 -0.02 0.00 -0.22 0.00 0.00 54.13 54.38 2ubp s LEU 92 Cb 0.03 -2.36 -0.02 0.00 0.50 0.00 0.00 46.19 44.33 2ubp s LEU 92 CO -0.07 0.10 -0.08 -0.69 -1.32 0.00 0.00 176.35 174.29 2ubp s VAL 93 N 0.48 3.56 -0.16 1.68 1.01 0.36 -5.00 120.40 122.34 2ubp s VAL 93 Ca 0.16 -0.48 0.01 0.00 0.00 0.00 0.00 61.98 61.67 2ubp s VAL 93 Cb -0.13 -2.53 0.02 0.00 0.00 0.00 0.00 36.38 33.74 2ubp s VAL 93 CO 0.04 0.51 -0.19 -0.89 0.00 0.00 0.00 175.10 174.57 2ubp s THR 94 N 0.24 1.92 -0.35 3.92 2.01 -1.26 -1.72 115.64 120.39 2ubp s THR 94 Ca -0.05 -0.86 -0.11 0.00 0.31 0.00 0.00 61.69 60.98 2ubp s THR 94 Cb -0.14 -1.74 0.02 0.00 0.01 0.00 0.00 72.50 70.64 2ubp s THR 94 CO 0.04 0.52 0.19 -0.69 -0.69 0.00 0.00 174.62 173.99 2ubp s VAL 95 N 1.21 4.60 0.02 3.82 1.01 0.35 -4.81 120.40 126.61 2ubp s VAL 95 Ca 0.02 -0.71 -0.26 0.00 0.00 0.00 0.00 61.98 61.03 2ubp s VAL 95 Cb -0.14 -3.49 -0.05 0.00 0.00 0.00 0.00 36.38 32.70 2ubp s VAL 95 CO -0.09 -0.14 0.80 -1.00 0.00 0.00 0.00 175.10 174.67 2ubp s HIS 96 N 1.58 3.70 -0.99 5.22 3.76 -1.26 -1.42 115.29 125.87 2ubp s HIS 96 Ca 0.03 1.49 -0.15 0.00 -0.15 0.00 0.00 55.06 56.28 2ubp s HIS 96 Cb -0.18 -2.88 0.02 0.00 1.11 0.00 0.00 32.58 30.65 2ubp s HIS 96 CO 0.07 0.20 0.64 0.09 -0.85 0.00 0.00 174.74 174.88 2ubp n ASN 97 N 3.13 -4.61 0.05 1.40 3.02 0.95 -4.82 115.26 114.38 2ubp n ASN 97 Ca -0.01 -1.10 0.03 0.00 -0.03 0.00 0.00 54.58 53.48 2ubp n ASN 97 Cb 0.50 -1.75 0.41 0.00 -0.61 0.00 0.00 39.78 38.33 2ubp n ASN 97 CO 0.00 0.00 0.00 1.55 -2.62 0.00 0.00 177.26 176.19 2ubp h PRO 98 N -1.28 0.42 -5.30 3.52 0.13 -1.79 -3.39 132.00 124.31 2ubp h PRO 98 Ca -0.66 -0.05 -0.66 0.00 -0.87 0.00 0.00 66.00 63.75 2ubp h PRO 98 Cb 1.40 -0.08 -0.28 0.00 0.13 0.00 0.00 31.00 32.17 2ubp h PRO 98 CO 0.43 0.38 -0.78 0.42 -0.23 0.00 0.00 178.00 178.21 2ubp s ILE 99 N -5.17 2.89 -1.93 -3.56 1.01 -1.26 -4.23 121.20 108.95 2ubp s ILE 99 Ca -0.07 -0.72 0.15 0.00 0.00 0.00 0.00 60.65 60.02 2ubp s ILE 99 Cb 0.16 -2.20 0.12 0.00 0.01 0.00 0.00 42.46 40.55 2ubp s ILE 99 CO 0.73 0.53 0.99 -1.20 0.00 0.00 0.00 174.94 175.99