#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 4ubp n HIS 2 N 0.00 -1.76 -1.97 2.03 -0.00 -1.26 -4.95 115.22 107.31 4ubp n HIS 2 Ca 0.00 0.73 -0.42 0.00 -0.00 0.00 0.00 57.72 58.03 4ubp n HIS 2 Cb 0.00 -4.30 -0.03 0.00 -0.00 0.00 0.00 29.99 25.66 4ubp n HIS 2 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 4ubp s LEU 3 N -5.41 4.37 0.57 2.41 1.43 -1.26 -5.02 118.68 115.78 4ubp s LEU 3 Ca 0.08 2.63 0.04 0.00 -1.03 0.00 0.00 54.13 55.85 4ubp s LEU 3 Cb -0.04 -3.61 0.06 0.00 0.03 0.00 0.00 46.19 42.64 4ubp s LEU 3 CO 0.56 -0.77 0.79 0.54 0.23 0.00 0.00 176.35 177.69 4ubp s ASN 4 N 0.83 5.11 0.18 2.29 2.20 -1.26 -4.93 114.94 119.35 4ubp s ASN 4 Ca 0.66 -0.35 -0.13 0.00 -0.94 0.00 0.00 52.86 52.10 4ubp s ASN 4 Cb -0.43 -0.39 0.12 0.00 -2.00 0.00 0.00 41.25 38.55 4ubp s ASN 4 CO 0.36 -1.27 1.80 -0.65 -2.94 0.00 0.00 177.10 174.40 4ubp h PRO 5 N 0.07 0.52 -0.34 3.55 0.11 -2.00 -2.14 132.00 131.77 4ubp h PRO 5 Ca -0.38 -0.03 -0.06 0.00 0.11 0.00 0.00 66.00 65.64 4ubp h PRO 5 Cb 1.28 -0.12 -0.02 0.00 0.11 0.00 0.00 31.00 32.26 4ubp h PRO 5 CO 0.46 0.34 -0.06 0.00 -0.21 0.00 0.00 178.00 178.53 4ubp h ALA 6 N 1.26 1.26 -0.52 -0.75 0.00 -1.99 -2.16 119.26 116.35 4ubp h ALA 6 Ca 0.22 -0.25 -0.10 0.00 0.00 0.00 0.00 54.91 54.78 4ubp h ALA 6 Cb 0.09 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 4ubp h ALA 6 CO -0.13 0.49 -0.06 0.93 0.00 0.00 0.00 179.25 180.47 4ubp h GLU 7 N 0.52 0.96 -0.43 0.00 5.08 -1.82 -0.44 114.58 118.45 4ubp h GLU 7 Ca 0.10 -0.34 -0.01 0.00 -1.00 0.00 0.00 59.36 58.11 4ubp h GLU 7 Cb 0.43 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.59 4ubp h GLU 7 CO 0.02 1.00 0.21 0.87 -1.00 0.00 0.00 179.01 180.12 4ubp h LYS 8 N 0.83 0.61 -0.60 2.33 1.57 -1.10 -2.08 116.57 118.13 4ubp h LYS 8 Ca 0.14 -0.08 -0.02 0.00 -1.87 0.00 0.00 60.65 58.82 4ubp h LYS 8 Cb 0.61 -0.11 -0.03 0.00 0.08 0.00 0.00 32.23 32.78 4ubp h LYS 8 CO 0.04 0.52 0.30 0.93 -0.57 0.00 0.00 179.45 180.67 4ubp h GLU 9 N 0.55 0.85 0.00 3.15 5.08 -1.14 -3.00 114.58 120.08 4ubp h GLU 9 Ca 0.15 -0.12 -0.03 0.00 -1.00 0.00 0.00 59.36 58.37 4ubp h GLU 9 Cb 0.10 -0.16 -0.00 0.00 0.50 0.00 0.00 28.75 29.19 4ubp h GLU 9 CO -0.02 0.68 -0.12 0.87 -1.00 0.00 0.00 179.01 179.42 4ubp h LYS 10 N 0.81 0.00 -0.83 2.33 1.57 -0.93 -1.53 116.57 118.00 4ubp h LYS 10 Ca 0.21 0.00 0.08 0.00 -1.87 0.00 0.00 60.65 59.07 4ubp h LYS 10 Cb 0.10 0.00 -0.06 0.00 0.08 0.00 0.00 32.23 32.35 4ubp h LYS 10 CO -0.03 0.12 0.54 -0.07 -0.57 0.00 0.00 179.45 179.44 4ubp h LEU 11 N 0.00 0.76 -1.27 2.94 3.38 -1.22 -1.74 115.31 118.16 4ubp h LEU 11 Ca -0.00 0.01 -0.08 0.00 0.09 0.00 0.00 57.88 57.91 4ubp h LEU 11 Cb 0.50 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 41.09 4ubp h LEU 11 CO 0.02 0.47 -0.34 1.56 0.09 0.00 0.00 178.44 180.24 4ubp h GLN 12 N 0.85 0.04 -0.32 1.13 1.08 -1.36 -1.22 115.11 115.32 4ubp h GLN 12 Ca 0.37 -0.02 -0.07 0.00 -1.45 0.00 0.00 58.65 57.48 4ubp h GLN 12 Cb 0.32 -0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.74 4ubp h GLN 12 CO -0.14 0.38 -0.08 0.82 -0.95 0.00 0.00 178.83 178.86 4ubp h ILE 13 N 0.04 1.28 -0.59 2.54 2.04 -1.35 -0.64 117.51 120.83 4ubp h ILE 13 Ca 0.00 -1.14 0.06 0.00 1.00 0.00 0.00 64.86 64.78 4ubp h ILE 13 Cb 0.62 1.37 -0.05 0.00 -0.74 0.00 0.00 36.82 38.02 4ubp h ILE 13 CO 0.05 0.37 0.30 0.15 0.00 0.00 0.00 178.15 179.02 4ubp h PHE 14 N 0.39 0.56 -0.53 1.37 3.57 -1.13 0.15 116.94 121.31 4ubp h PHE 14 Ca 0.08 0.02 -0.03 0.00 3.53 0.00 0.00 57.97 61.58 4ubp h PHE 14 Cb 0.58 -0.16 -0.02 0.00 2.79 0.00 0.00 35.95 39.13 4ubp h PHE 14 CO 0.05 0.26 0.23 1.25 -2.23 0.00 0.00 178.31 177.88 4ubp h LEU 15 N 0.57 0.72 -1.04 0.59 5.85 -1.06 -0.06 115.31 120.89 4ubp h LEU 15 Ca 0.26 -0.15 -0.00 0.00 0.84 0.00 0.00 57.88 58.83 4ubp h LEU 15 Cb 0.18 -0.19 -0.04 0.00 0.37 0.00 0.00 40.66 40.98 4ubp h LEU 15 CO -0.18 0.67 0.57 0.00 -0.34 0.00 0.00 178.44 179.15 4ubp h ALA 16 N 1.08 1.29 -0.54 1.25 0.00 -0.76 -0.90 119.26 120.67 4ubp h ALA 16 Ca 0.18 -0.09 -0.07 0.00 0.00 0.00 0.00 54.91 54.93 4ubp h ALA 16 Cb 0.16 -0.37 -0.02 0.00 0.00 0.00 0.00 17.79 17.56 4ubp h ALA 16 CO -0.02 0.63 0.05 1.03 0.00 0.00 0.00 179.25 180.94 4ubp h SER 17 N 1.25 0.90 -0.86 0.00 0.87 -0.51 -0.03 113.55 115.17 4ubp h SER 17 Ca 0.33 -0.28 0.00 0.00 -1.23 0.00 0.00 61.79 60.61 4ubp h SER 17 Cb -0.08 -0.24 -0.04 0.00 -0.44 0.00 0.00 62.40 61.59 4ubp h SER 17 CO -0.06 0.96 0.54 -0.33 -0.53 0.00 0.00 176.83 177.40 4ubp h GLU 18 N 0.81 1.15 -0.14 2.24 4.39 -0.39 0.95 114.58 123.58 4ubp h GLU 18 Ca 0.16 -0.09 -0.00 0.00 0.34 0.00 0.00 59.36 59.77 4ubp h GLU 18 Cb 0.47 -0.25 -0.01 0.00 -0.10 0.00 0.00 28.75 28.86 4ubp h GLU 18 CO 0.02 0.79 0.08 1.25 -1.16 0.00 0.00 179.01 179.99 4ubp h LEU 19 N 1.17 0.17 -0.73 1.33 5.85 -0.98 -1.89 115.31 120.23 4ubp h LEU 19 Ca 0.31 -0.06 -0.01 0.00 0.84 0.00 0.00 57.88 58.96 4ubp h LEU 19 Cb -0.08 -0.04 -0.03 0.00 0.37 0.00 0.00 40.66 40.87 4ubp h LEU 19 CO -0.06 0.17 0.40 -0.07 -0.34 0.00 0.00 178.44 178.54 4ubp h LEU 20 N 0.15 0.91 -1.02 2.25 3.38 -0.67 -1.56 115.31 118.75 4ubp h LEU 20 Ca 0.05 -0.10 -0.03 0.00 0.09 0.00 0.00 57.88 57.89 4ubp h LEU 20 Cb 0.04 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.53 4ubp h LEU 20 CO -0.01 0.75 0.29 -0.07 0.09 0.00 0.00 178.44 179.48 4ubp h LEU 21 N 1.01 0.90 -0.70 1.67 3.38 -0.63 0.51 115.31 121.44 4ubp h LEU 21 Ca 0.26 -0.12 -0.10 0.00 0.09 0.00 0.00 57.88 58.01 4ubp h LEU 21 Cb 0.04 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.54 4ubp h LEU 21 CO -0.04 0.79 -0.06 0.03 0.09 0.00 0.00 178.44 179.26 4ubp h ARG 22 N 0.97 0.95 -0.45 1.13 3.08 -0.81 -0.16 114.38 119.09 4ubp h ARG 22 Ca 0.23 -0.31 -0.03 0.00 0.07 0.00 0.00 59.98 59.94 4ubp h ARG 22 Cb 0.16 -0.08 -0.02 0.00 0.08 0.00 0.00 29.97 30.11 4ubp h ARG 22 CO -0.02 0.97 0.15 0.00 -1.07 0.00 0.00 179.97 180.00 4ubp h ARG 23 N 0.86 0.68 -0.52 0.04 3.08 -0.73 -2.06 114.38 115.73 4ubp h ARG 23 Ca 0.15 -0.14 -0.06 0.00 0.07 0.00 0.00 59.98 60.00 4ubp h ARG 23 Cb 0.58 -0.10 -0.02 0.00 0.08 0.00 0.00 29.97 30.51 4ubp h ARG 23 CO 0.04 0.65 0.10 -0.22 -1.07 0.00 0.00 179.97 179.46 4ubp h LYS 24 N 0.58 0.82 0.00 0.04 3.64 -0.70 -2.29 116.57 118.65 4ubp h LYS 24 Ca 0.15 -0.18 -0.07 0.00 -1.27 0.00 0.00 60.65 59.27 4ubp h LYS 24 Cb 0.24 -0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 31.93 4ubp h LYS 24 CO -0.01 0.76 -0.34 0.00 -2.27 0.00 0.00 179.45 177.59 4ubp h ALA 25 N 1.32 1.16 -0.44 5.00 0.00 -0.59 -1.29 119.26 124.43 4ubp h ALA 25 Ca 0.17 -0.31 0.00 0.00 0.00 0.00 0.00 54.91 54.77 4ubp h ALA 25 Cb 0.33 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.07 4ubp h ALA 25 CO 0.00 0.43 0.00 2.89 0.00 0.00 0.00 179.25 182.57 4ubp n ARG 26 N -3.74 2.61 0.00 0.00 1.85 -0.81 -4.91 116.66 111.66 4ubp n ARG 26 Ca -0.01 -1.82 0.00 0.00 -1.00 0.00 0.00 57.85 55.02 4ubp n ARG 26 Cb 0.43 -1.60 0.00 0.00 -1.05 0.00 0.00 32.46 30.25 4ubp n ARG 26 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 4ubp n GLY 27 N 0.94 0.88 3.76 2.89 0.00 -0.49 -5.08 105.19 108.09 4ubp n GLY 27 Ca 0.17 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.79 4ubp n GLY 27 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 4ubp s LEU 28 N 0.00 4.62 0.00 0.99 1.43 -0.89 -5.02 118.68 119.82 4ubp s LEU 28 Ca 0.00 1.88 -0.30 0.00 -1.03 0.00 0.00 54.13 54.68 4ubp s LEU 28 Cb 0.00 -3.57 -0.05 0.00 0.03 0.00 0.00 46.19 42.60 4ubp s LEU 28 CO 0.00 0.16 1.37 -0.54 0.23 0.00 0.00 176.35 177.56 4ubp s LYS 29 N -1.22 4.30 0.51 1.70 1.02 -1.26 -4.38 119.74 120.41 4ubp s LYS 29 Ca 0.40 1.92 -0.17 0.00 0.02 0.00 0.00 55.97 58.15 4ubp s LYS 29 Cb -0.25 -3.55 -0.08 0.00 -0.52 0.00 0.00 37.83 33.43 4ubp s LYS 29 CO 0.30 -0.54 0.99 -0.51 -0.92 0.00 0.00 175.35 174.68 4ubp s LEU 30 N 2.26 3.65 0.00 3.17 1.43 -0.18 -4.52 118.68 124.49 4ubp s LEU 30 Ca 0.63 1.62 0.03 0.00 -1.03 0.00 0.00 54.13 55.38 4ubp s LEU 30 Cb -0.31 -4.52 0.03 0.00 0.03 0.00 0.00 46.19 41.43 4ubp s LEU 30 CO 0.26 -0.63 0.24 -0.46 0.23 0.00 0.00 176.35 176.00 4ubp n ASN 31 N -1.50 0.74 0.48 2.29 0.23 -1.26 -0.55 115.26 115.68 4ubp n ASN 31 Ca 0.07 -1.50 -0.20 0.00 -0.53 0.00 0.00 54.58 52.43 4ubp n ASN 31 Cb 0.54 -0.13 -0.10 0.00 -2.08 0.00 0.00 39.78 38.02 4ubp n ASN 31 CO 0.00 0.00 0.00 0.22 -0.93 0.00 0.00 177.26 176.55 4ubp h TYR 32 N 0.07 -1.14 -0.10 -2.53 5.03 -1.97 -1.35 116.97 114.99 4ubp h TYR 32 Ca -0.09 -0.02 -0.06 0.00 2.58 0.00 0.00 58.73 61.14 4ubp h TYR 32 Cb 0.40 0.38 -0.01 0.00 1.55 0.00 0.00 36.73 39.05 4ubp h TYR 32 CO 0.00 -0.70 -0.21 -1.00 -1.32 0.00 0.00 178.16 174.93 4ubp h PRO 33 N -1.21 0.17 -0.10 1.82 0.13 -1.99 -1.32 132.00 129.50 4ubp h PRO 33 Ca -0.12 -0.05 -0.01 0.00 -0.87 0.00 0.00 66.00 64.95 4ubp h PRO 33 Cb 0.93 -0.02 -0.00 0.00 0.13 0.00 0.00 31.00 32.04 4ubp h PRO 33 CO 0.19 0.38 0.03 0.93 -0.23 0.00 0.00 178.00 179.30 4ubp h GLU 34 N 0.16 0.16 -0.40 0.86 5.08 -1.91 0.45 114.58 118.98 4ubp h GLU 34 Ca 0.03 -0.04 -0.01 0.00 -1.00 0.00 0.00 59.36 58.34 4ubp h GLU 34 Cb 0.47 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.68 4ubp h GLU 34 CO 0.03 0.32 0.20 0.00 -1.00 0.00 0.00 179.01 178.56 4ubp h ALA 35 N 0.83 0.52 -0.75 3.43 0.00 -0.91 -0.96 119.26 121.42 4ubp h ALA 35 Ca 0.03 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 54.81 4ubp h ALA 35 Cb 0.23 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 4ubp h ALA 35 CO -0.00 0.07 0.34 0.28 0.00 0.00 0.00 179.25 179.94 4ubp h VAL 36 N 0.51 1.25 -0.59 0.00 2.07 -1.11 -2.07 116.25 116.30 4ubp h VAL 36 Ca 0.14 -0.71 -0.05 0.00 0.82 0.00 0.00 66.70 66.90 4ubp h VAL 36 Cb 0.11 0.33 -0.02 0.00 -1.52 0.00 0.00 31.29 30.18 4ubp h VAL 36 CO -0.02 0.30 0.18 0.00 0.02 0.00 0.00 177.57 178.05 4ubp h ALA 37 N 1.17 0.78 0.05 1.67 0.00 -0.61 0.25 119.26 122.57 4ubp h ALA 37 Ca 0.25 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.96 4ubp h ALA 37 Cb 0.15 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.71 4ubp h ALA 37 CO -0.03 0.45 -0.03 0.82 0.00 0.00 0.00 179.25 180.46 4ubp h ILE 38 N 0.84 0.97 -0.64 0.00 2.04 -0.96 -0.30 117.51 119.47 4ubp h ILE 38 Ca 0.19 -0.07 -0.06 0.00 1.00 0.00 0.00 64.86 65.92 4ubp h ILE 38 Cb 0.29 1.01 -0.03 0.00 -0.74 0.00 0.00 36.82 37.36 4ubp h ILE 38 CO -0.01 0.02 0.15 0.40 0.00 0.00 0.00 178.15 178.71 4ubp h ILE 39 N -0.10 1.26 -0.35 -0.67 2.04 -1.22 -1.31 117.51 117.14 4ubp h ILE 39 Ca -0.01 -0.94 -0.00 0.00 1.00 0.00 0.00 64.86 64.92 4ubp h ILE 39 Cb 0.08 0.64 -0.02 0.00 -0.74 0.00 0.00 36.82 36.79 4ubp h ILE 39 CO 0.01 0.35 0.22 0.74 0.00 0.00 0.00 178.15 179.47 4ubp h THR 40 N 0.94 1.12 -0.53 -0.27 2.02 -0.77 -1.51 112.91 113.91 4ubp h THR 40 Ca 0.20 -0.26 -0.10 0.00 0.77 0.00 0.00 66.41 67.02 4ubp h THR 40 Cb 0.36 0.65 -0.02 0.00 -1.74 0.00 0.00 68.15 67.41 4ubp h THR 40 CO 0.00 0.11 -0.05 -1.28 0.37 0.00 0.00 175.52 174.68 4ubp h SER 41 N 0.46 0.93 -0.77 4.18 0.87 -0.96 -1.12 113.55 117.14 4ubp h SER 41 Ca 0.13 -0.27 0.06 0.00 -1.23 0.00 0.00 61.79 60.48 4ubp h SER 41 Cb -0.00 -0.25 -0.06 0.00 -0.44 0.00 0.00 62.40 61.65 4ubp h SER 41 CO -0.02 1.02 0.46 0.15 -0.53 0.00 0.00 176.83 177.90 4ubp h PHE 42 N 0.86 0.84 -0.22 2.24 3.04 -0.92 0.15 116.94 122.93 4ubp h PHE 42 Ca 0.15 0.03 -0.02 0.00 3.98 0.00 0.00 57.97 62.11 4ubp h PHE 42 Cb 0.58 -0.27 -0.01 0.00 2.56 0.00 0.00 35.95 38.81 4ubp h PHE 42 CO 0.04 0.41 0.07 0.82 -2.02 0.00 0.00 178.31 177.63 4ubp h ILE 43 N 0.83 1.19 -0.71 1.41 2.04 -0.60 0.61 117.51 122.29 4ubp h ILE 43 Ca 0.34 -0.60 -0.06 0.00 1.00 0.00 0.00 64.86 65.54 4ubp h ILE 43 Cb 0.19 1.17 -0.03 0.00 -0.74 0.00 0.00 36.82 37.41 4ubp h ILE 43 CO -0.18 0.19 0.22 0.24 0.00 0.00 0.00 178.15 178.62 4ubp h MET 44 N 0.19 1.09 -0.05 2.37 2.86 -0.69 -1.19 114.93 119.52 4ubp h MET 44 Ca 0.07 -0.23 -0.09 0.00 -2.06 0.00 0.00 59.70 57.39 4ubp h MET 44 Cb 0.23 -0.16 -0.01 0.00 0.06 0.00 0.00 31.60 31.72 4ubp h MET 44 CO -0.00 0.93 -0.40 0.93 1.06 0.00 0.00 176.91 179.43 4ubp h GLU 45 N 1.05 0.10 -0.43 1.72 4.39 -0.60 -1.94 114.58 118.87 4ubp h GLU 45 Ca 0.23 -0.04 -0.09 0.00 0.34 0.00 0.00 59.36 59.79 4ubp h GLU 45 Cb 0.30 -0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.92 4ubp h GLU 45 CO -0.01 0.49 -0.10 0.78 -1.16 0.00 0.00 179.01 179.01 4ubp h GLY 46 N 1.21 0.83 0.99 -3.84 0.00 -0.30 -0.78 103.07 101.18 4ubp h GLY 46 Ca 0.01 -0.62 -0.05 0.00 0.00 0.00 0.00 47.33 46.67 4ubp h GLY 46 CO 0.06 0.57 0.16 0.00 0.00 0.00 0.00 176.54 177.32 4ubp h ALA 47 N 1.18 0.70 -0.43 3.60 0.00 -0.94 -1.83 119.26 121.53 4ubp h ALA 47 Ca 0.12 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.82 4ubp h ALA 47 Cb 0.58 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 4ubp h ALA 47 CO 0.04 0.37 0.20 -0.09 0.00 0.00 0.00 179.25 179.77 4ubp h ARG 48 N 0.74 0.60 0.00 0.00 9.65 -0.92 -0.76 114.38 123.69 4ubp h ARG 48 Ca 0.17 -0.07 0.00 0.00 -1.10 0.00 0.00 59.98 58.98 4ubp h ARG 48 Cb 0.30 -0.12 0.00 0.00 -1.39 0.00 0.00 29.97 28.76 4ubp h ARG 48 CO -0.00 0.47 0.00 -0.44 2.80 0.00 0.00 179.97 182.80 4ubp h ASP 49 N 0.61 0.00 0.00 -3.80 3.32 -0.80 -3.47 116.42 112.27 4ubp h ASP 49 Ca 0.15 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.20 4ubp h ASP 49 Cb 0.07 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.62 4ubp h ASP 49 CO -0.02 0.00 0.00 0.61 -1.72 0.00 0.00 179.24 178.11 4ubp n GLY 50 N 0.19 0.90 3.69 2.75 0.00 -0.29 -5.07 105.19 107.35 4ubp n GLY 50 Ca 0.02 -0.04 -0.30 0.00 0.00 0.00 0.00 46.02 45.70 4ubp n GLY 50 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 4ubp s LYS 51 N -0.73 1.11 0.50 1.61 1.02 -0.73 -4.91 119.74 117.60 4ubp s LYS 51 Ca 0.00 1.02 -0.03 0.00 0.02 0.00 0.00 55.97 56.98 4ubp s LYS 51 Cb 0.00 -1.78 -0.01 0.00 -0.52 0.00 0.00 37.83 35.52 4ubp s LYS 51 CO 0.00 -2.39 0.76 0.95 -0.92 0.00 0.00 175.35 173.75 4ubp s THR 52 N -2.82 4.21 0.31 2.17 -4.23 -1.26 -4.71 115.64 109.31 4ubp s THR 52 Ca 0.64 -0.16 -0.01 0.00 -1.18 0.00 0.00 61.69 60.99 4ubp s THR 52 Cb -0.20 -3.60 0.26 0.00 1.34 0.00 0.00 72.50 70.31 4ubp s THR 52 CO 0.58 -0.53 1.98 0.58 -0.54 0.00 0.00 174.62 176.70 4ubp h VAL 53 N 0.20 1.20 -0.47 2.29 2.07 -1.95 -2.17 116.25 117.41 4ubp h VAL 53 Ca -0.46 -0.36 -0.10 0.00 0.82 0.00 0.00 66.70 66.60 4ubp h VAL 53 Cb 1.24 0.06 -0.02 0.00 -1.52 0.00 0.00 31.29 31.05 4ubp h VAL 53 CO 0.60 0.19 -0.10 0.00 0.02 0.00 0.00 177.57 178.28 4ubp h ALA 54 N 1.52 0.94 -0.72 1.67 0.00 -1.98 -0.45 119.26 120.23 4ubp h ALA 54 Ca 0.28 -0.32 -0.05 0.00 0.00 0.00 0.00 54.91 54.82 4ubp h ALA 54 Cb -0.12 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.46 4ubp h ALA 54 CO -0.06 0.62 0.25 0.52 0.00 0.00 0.00 179.25 180.58 4ubp h MET 55 N 0.77 1.11 -0.01 0.00 2.07 -1.84 -2.58 114.93 114.45 4ubp h MET 55 Ca 0.13 -0.23 -0.17 0.00 -2.07 0.00 0.00 59.70 57.37 4ubp h MET 55 Cb 0.60 -0.17 -0.02 0.00 -1.87 0.00 0.00 31.60 30.15 4ubp h MET 55 CO 0.04 0.94 -0.76 -0.07 1.07 0.00 0.00 176.91 178.12 4ubp h LEU 56 N 1.06 0.10 -1.10 1.22 3.38 -0.78 0.24 115.31 119.42 4ubp h LEU 56 Ca 0.24 -0.07 -0.00 0.00 0.09 0.00 0.00 57.88 58.13 4ubp h LEU 56 Cb 0.27 -0.03 -0.04 0.00 0.09 0.00 0.00 40.66 40.95 4ubp h LEU 56 CO -0.01 0.82 0.52 0.24 0.09 0.00 0.00 178.44 180.10 4ubp h MET 57 N 0.05 1.13 0.17 1.13 2.86 -0.88 0.05 114.93 119.43 4ubp h MET 57 Ca -0.02 -0.09 -0.01 0.00 -2.06 0.00 0.00 59.70 57.52 4ubp h MET 57 Cb 1.34 -0.24 0.00 0.00 0.06 0.00 0.00 31.60 32.76 4ubp h MET 57 CO 0.11 0.78 -0.08 0.93 1.06 0.00 0.00 176.91 179.70 4ubp h GLU 58 N 1.15 -0.22 -0.27 1.72 5.08 -1.12 -3.36 114.58 117.57 4ubp h GLU 58 Ca 0.30 0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.66 4ubp h GLU 58 Cb -0.07 0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.22 4ubp h GLU 58 CO -0.06 0.20 0.08 0.93 -1.00 0.00 0.00 179.01 179.16 4ubp h GLU 59 N -0.88 0.37 0.00 2.33 5.08 -0.42 -2.25 114.58 118.81 4ubp h GLU 59 Ca -0.02 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.29 4ubp h GLU 59 Cb 0.52 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.69 4ubp h GLU 59 CO 0.04 0.34 0.00 0.78 -1.00 0.00 0.00 179.01 179.17 4ubp h GLY 60 N 0.57 0.00 0.87 -3.84 0.00 -1.13 -0.71 103.07 98.82 4ubp h GLY 60 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.42 4ubp h GLY 60 CO -0.01 0.00 -0.09 0.28 0.00 0.00 0.00 176.54 176.72 4ubp n LYS 61 N -2.61 0.75 -0.05 4.80 5.02 -0.84 -3.95 118.16 121.27 4ubp n LYS 61 Ca -0.01 -0.24 0.03 0.00 -2.02 0.00 0.00 58.31 56.06 4ubp n LYS 61 Cb 0.10 -1.49 0.04 0.00 -0.02 0.00 0.00 35.03 33.66 4ubp n LYS 61 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 4ubp n HIS 62 N -0.91 0.00 0.02 2.13 8.25 -0.28 -4.72 115.22 119.71 4ubp n HIS 62 Ca 0.15 -0.55 -0.18 0.00 -0.26 0.00 0.00 57.72 56.88 4ubp n HIS 62 Cb 0.27 -0.07 -0.12 0.00 1.12 0.00 0.00 29.99 31.18 4ubp n HIS 62 CO 0.00 0.00 0.00 0.28 0.64 0.00 0.00 176.34 177.26 4ubp h VAL 63 N 0.82 1.45 -4.08 1.59 2.07 -1.68 -3.45 116.25 112.97 4ubp h VAL 63 Ca 0.00 -2.23 -0.43 0.00 0.82 0.00 0.00 66.70 64.87 4ubp h VAL 63 Cb 0.76 2.78 -0.27 0.00 -1.52 0.00 0.00 31.29 33.03 4ubp h VAL 63 CO 0.00 0.64 -0.79 -0.76 0.02 0.00 0.00 177.57 176.68 4ubp s LEU 64 N -8.19 2.08 0.43 2.57 1.43 -1.26 -5.09 118.68 110.65 4ubp s LEU 64 Ca -0.13 -0.30 0.07 0.00 -1.03 0.00 0.00 54.13 52.74 4ubp s LEU 64 Cb 0.03 -0.56 -0.04 0.00 0.03 0.00 0.00 46.19 45.64 4ubp s LEU 64 CO 0.83 0.09 0.20 0.42 0.23 0.00 0.00 176.35 178.12 4ubp s THR 65 N -0.51 2.22 0.46 5.49 -4.23 -1.26 -4.53 115.64 113.28 4ubp s THR 65 Ca 0.03 -1.67 0.13 0.00 -1.18 0.00 0.00 61.69 58.99 4ubp s THR 65 Cb -0.06 -2.89 0.29 0.00 1.34 0.00 0.00 72.50 71.18 4ubp s THR 65 CO 0.00 0.00 2.07 0.08 -0.54 0.00 0.00 174.62 176.23 4ubp h ARG 66 N 1.35 0.28 0.00 3.99 0.11 -1.93 0.02 114.38 118.20 4ubp h ARG 66 Ca -0.42 -0.02 0.00 0.00 0.10 0.00 0.00 59.98 59.64 4ubp h ARG 66 Cb 1.26 -0.06 0.00 0.00 1.11 0.00 0.00 29.97 32.28 4ubp h ARG 66 CO 0.68 0.19 0.00 -0.40 0.10 0.00 0.00 179.97 180.54 4ubp n ASP 67 N -4.49 0.34 0.05 0.08 5.75 -1.26 -2.19 116.55 114.83 4ubp n ASP 67 Ca 0.03 0.58 0.13 0.00 -0.01 0.00 0.00 54.79 55.52 4ubp n ASP 67 Cb 0.16 -0.66 0.33 0.00 -1.03 0.00 0.00 41.12 39.93 4ubp n ASP 67 CO 0.00 0.00 0.00 0.47 -0.11 0.00 0.00 177.20 177.56 4ubp n ASP 68 N -1.88 0.54 -4.38 -1.12 8.00 -0.01 -4.92 116.55 112.79 4ubp n ASP 68 Ca 0.03 0.22 -0.19 0.00 0.71 0.00 0.00 54.79 55.55 4ubp n ASP 68 Cb 0.20 -0.17 -0.10 0.00 -0.02 0.00 0.00 41.12 41.02 4ubp n ASP 68 CO 0.00 0.00 0.00 0.68 -0.39 0.00 0.00 177.20 177.49 4ubp s VAL 69 N -3.08 1.57 0.83 2.53 -7.23 -0.93 -1.01 120.40 113.07 4ubp s VAL 69 Ca 0.10 -2.14 -0.11 0.00 -1.81 0.00 0.00 61.98 58.02 4ubp s VAL 69 Cb 0.15 -2.27 0.09 0.00 0.56 0.00 0.00 36.38 34.91 4ubp s VAL 69 CO 0.65 -0.42 1.10 -0.04 -0.31 0.00 0.00 175.10 176.08 4ubp s MET 70 N -3.72 1.81 0.28 4.82 -1.94 0.28 -4.71 119.30 116.12 4ubp s MET 70 Ca 0.26 1.14 -0.30 0.00 -1.71 0.00 0.00 55.69 55.09 4ubp s MET 70 Cb 0.02 -1.85 -0.13 0.00 2.01 0.00 0.00 34.83 34.88 4ubp s MET 70 CO 0.09 -1.95 1.32 -1.91 -0.01 0.00 0.00 175.02 172.56 4ubp n GLU 71 N -3.73 1.96 0.00 2.03 2.13 -1.26 -1.85 120.64 119.92 4ubp n GLU 71 Ca 0.09 0.69 0.00 0.00 0.66 0.00 0.00 57.16 58.60 4ubp n GLU 71 Cb 0.53 -2.29 0.00 0.00 0.27 0.00 0.00 31.44 29.95 4ubp n GLU 71 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 4ubp n GLY 72 N 1.60 3.09 0.32 8.31 0.00 -1.26 -4.90 105.19 112.35 4ubp n GLY 72 Ca 0.09 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 46.06 4ubp n GLY 72 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 4ubp h VAL 73 N 0.00 1.23 -0.68 1.61 2.07 -1.73 -1.74 116.25 117.01 4ubp h VAL 73 Ca 0.00 -0.56 0.07 0.00 0.82 0.00 0.00 66.70 67.03 4ubp h VAL 73 Cb 0.00 0.16 -0.06 0.00 -1.52 0.00 0.00 31.29 29.87 4ubp h VAL 73 CO 0.00 0.25 0.37 -0.65 0.02 0.00 0.00 177.57 177.56 4ubp h PRO 74 N 1.10 0.65 0.00 1.57 0.11 -1.85 -2.18 132.00 131.40 4ubp h PRO 74 Ca 0.28 -0.04 -0.02 0.00 0.11 0.00 0.00 66.00 66.33 4ubp h PRO 74 Cb 0.01 -0.15 -0.00 0.00 0.11 0.00 0.00 31.00 30.97 4ubp h PRO 74 CO -0.05 0.43 -0.08 0.93 -0.21 0.00 0.00 178.00 179.02 4ubp h GLU 75 N 0.67 0.00 0.00 1.05 3.07 -1.76 -3.10 114.58 114.51 4ubp h GLU 75 Ca 0.32 0.00 -0.11 0.00 -0.50 0.00 0.00 59.36 59.07 4ubp h GLU 75 Cb 0.24 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 28.14 4ubp h GLU 75 CO -0.21 0.08 -0.51 0.52 -1.40 0.00 0.00 179.01 177.49 4ubp h MET 76 N 0.00 0.00 -4.01 2.33 2.86 -0.69 -3.40 114.93 112.02 4ubp h MET 76 Ca -0.00 0.00 -0.77 0.00 -2.06 0.00 0.00 59.70 56.87 4ubp h MET 76 Cb 0.86 0.00 -0.25 0.00 0.06 0.00 0.00 31.60 32.27 4ubp h MET 76 CO 0.01 0.51 -0.07 0.42 1.06 0.00 0.00 176.91 178.84 4ubp s ILE 77 N -3.68 5.36 0.10 -1.22 1.01 -1.06 -4.89 121.20 116.83 4ubp s ILE 77 Ca -0.01 -1.87 -0.02 0.00 0.00 0.00 0.00 60.65 58.74 4ubp s ILE 77 Cb 0.12 -4.40 -0.24 0.00 0.01 0.00 0.00 42.46 37.95 4ubp s ILE 77 CO 0.73 -0.95 1.22 0.44 0.00 0.00 0.00 174.94 176.38 4ubp h ASP 78 N 8.46 0.38 -4.85 3.58 3.32 -1.82 -3.40 116.42 122.08 4ubp h ASP 78 Ca -0.13 -0.38 0.03 0.00 0.02 0.00 0.00 57.03 56.58 4ubp h ASP 78 Cb 1.08 -0.12 -0.13 0.00 0.22 0.00 0.00 39.33 40.37 4ubp h ASP 78 CO 0.93 1.25 0.33 1.51 -1.72 0.00 0.00 179.24 181.54 4ubp s ASP 79 N -7.07 -0.48 -0.08 6.45 1.47 -1.26 -0.49 116.67 115.20 4ubp s ASP 79 Ca -0.04 -0.00 0.02 0.00 1.18 0.00 0.00 52.55 53.71 4ubp s ASP 79 Cb 0.08 0.51 0.01 0.00 -0.34 0.00 0.00 42.92 43.18 4ubp s ASP 79 CO 0.87 -0.83 -0.14 -0.63 0.68 0.00 0.00 175.17 175.12 4ubp s ILE 80 N -3.49 1.32 -0.01 2.11 1.01 -0.41 -4.97 121.20 116.76 4ubp s ILE 80 Ca 0.03 -0.57 0.07 0.00 0.00 0.00 0.00 60.65 60.18 4ubp s ILE 80 Cb -0.01 -1.20 -0.02 0.00 0.01 0.00 0.00 42.46 41.24 4ubp s ILE 80 CO -0.11 0.40 -0.23 -1.10 0.00 0.00 0.00 174.94 173.90 4ubp s GLN 81 N 0.75 2.14 -0.13 2.79 -0.21 -1.26 -0.54 119.66 123.21 4ubp s GLN 81 Ca -0.12 -0.91 -0.15 0.00 0.02 0.00 0.00 55.36 54.19 4ubp s GLN 81 Cb -0.16 -2.11 0.04 0.00 1.00 0.00 0.00 33.01 31.78 4ubp s GLN 81 CO 0.03 0.57 0.41 0.00 -2.12 0.00 0.00 175.29 174.17 4ubp s ALA 82 N -0.68 -1.02 -0.11 6.09 0.00 -0.47 -5.00 121.76 120.56 4ubp s ALA 82 Ca 0.11 1.03 0.00 0.00 0.00 0.00 0.00 51.96 53.10 4ubp s ALA 82 Cb -0.10 -0.52 -0.02 0.00 0.00 0.00 0.00 23.12 22.47 4ubp s ALA 82 CO 0.00 -0.21 -0.11 -1.21 0.00 0.00 0.00 175.76 174.23 4ubp s GLU 83 N -0.10 3.16 0.21 0.00 2.02 -1.26 -0.86 118.70 121.86 4ubp s GLU 83 Ca -0.03 -0.63 -0.08 0.00 0.02 0.00 0.00 54.97 54.25 4ubp s GLU 83 Cb -0.03 -2.63 -0.02 0.00 0.10 0.00 0.00 34.13 31.55 4ubp s GLU 83 CO 0.02 0.38 0.31 0.00 0.02 0.00 0.00 175.26 175.98 4ubp s ALA 84 N -0.06 0.29 -0.45 5.21 0.00 -0.94 -4.97 121.76 120.86 4ubp s ALA 84 Ca -0.01 -1.16 -0.22 0.00 0.00 0.00 0.00 51.96 50.57 4ubp s ALA 84 Cb -0.14 1.12 0.03 0.00 0.00 0.00 0.00 23.12 24.13 4ubp s ALA 84 CO 0.03 -0.71 0.71 0.99 0.00 0.00 0.00 175.76 176.78 4ubp s THR 85 N -4.05 4.74 0.86 0.00 2.01 -1.26 -1.71 115.64 116.23 4ubp s THR 85 Ca 0.27 0.25 -0.10 0.00 0.31 0.00 0.00 61.69 62.42 4ubp s THR 85 Cb 0.03 -4.27 0.17 0.00 0.01 0.00 0.00 72.50 68.44 4ubp s THR 85 CO 0.08 -0.66 1.19 -0.36 -0.69 0.00 0.00 174.62 174.17 4ubp s PHE 86 N 3.05 1.61 0.49 4.92 0.40 0.32 -4.27 117.98 124.49 4ubp s PHE 86 Ca 0.26 0.08 0.14 0.00 -0.60 0.00 0.00 56.93 56.81 4ubp s PHE 86 Cb -0.13 -3.66 1.17 0.00 0.51 0.00 0.00 43.02 40.91 4ubp s PHE 86 CO 0.21 -2.26 2.12 -1.35 0.70 0.00 0.00 175.22 174.64 4ubp h PRO 87 N -1.19 0.12 -1.01 0.24 0.11 -1.91 -1.15 132.00 127.21 4ubp h PRO 87 Ca -0.41 -0.01 -0.51 0.00 0.11 0.00 0.00 66.00 65.18 4ubp h PRO 87 Cb 1.25 -0.03 -0.29 0.00 0.11 0.00 0.00 31.00 32.04 4ubp h PRO 87 CO 0.39 0.09 0.66 -0.40 -0.21 0.00 0.00 178.00 178.53 4ubp n ASP 88 N -4.52 4.42 0.00 -2.05 5.75 -1.26 -5.06 116.55 113.83 4ubp n ASP 88 Ca -0.02 -3.54 0.00 0.00 -0.01 0.00 0.00 54.79 51.22 4ubp n ASP 88 Cb 0.09 -0.85 0.00 0.00 -1.03 0.00 0.00 41.12 39.33 4ubp n ASP 88 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 4ubp n GLY 89 N -0.99 -3.47 3.75 6.12 0.00 -0.44 -4.93 105.19 105.24 4ubp n GLY 89 Ca 0.57 -2.00 -0.41 0.00 0.00 0.00 0.00 46.02 44.18 4ubp n GLY 89 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 4ubp s THR 90 N -0.75 3.02 0.04 2.61 2.01 -1.26 -0.52 115.64 120.78 4ubp s THR 90 Ca 0.00 0.90 -0.03 0.00 0.31 0.00 0.00 61.69 62.88 4ubp s THR 90 Cb 0.00 -3.58 -0.02 0.00 0.01 0.00 0.00 72.50 68.91 4ubp s THR 90 CO 0.00 0.17 0.02 -0.54 -0.69 0.00 0.00 174.62 173.58 4ubp s LYS 91 N -0.76 0.53 -0.17 4.92 -0.14 -0.69 -4.90 119.74 118.52 4ubp s LYS 91 Ca 0.54 -0.89 -0.12 0.00 -1.36 0.00 0.00 55.97 54.13 4ubp s LYS 91 Cb -0.38 0.20 -0.05 0.00 -1.68 0.00 0.00 37.83 35.92 4ubp s LYS 91 CO 0.43 -0.11 0.22 -1.17 -0.76 0.00 0.00 175.35 173.96 4ubp s LEU 92 N -2.26 4.24 -0.18 3.17 2.96 -1.26 -2.20 118.68 123.13 4ubp s LEU 92 Ca -0.03 0.39 -0.04 0.00 -0.22 0.00 0.00 54.13 54.23 4ubp s LEU 92 Cb 0.00 -2.24 -0.02 0.00 0.50 0.00 0.00 46.19 44.42 4ubp s LEU 92 CO -0.06 0.15 -0.02 -0.69 -1.32 0.00 0.00 176.35 174.40 4ubp s VAL 93 N 0.36 3.81 -0.16 1.68 1.01 -0.04 -4.99 120.40 122.06 4ubp s VAL 93 Ca 0.13 -0.37 0.01 0.00 0.00 0.00 0.00 61.98 61.75 4ubp s VAL 93 Cb -0.12 -2.70 0.01 0.00 0.00 0.00 0.00 36.38 33.57 4ubp s VAL 93 CO 0.01 0.45 -0.18 -0.89 0.00 0.00 0.00 175.10 174.49 4ubp s THR 94 N 0.82 2.33 -0.32 3.92 2.01 -1.26 -1.37 115.64 121.77 4ubp s THR 94 Ca -0.00 -0.88 -0.10 0.00 0.31 0.00 0.00 61.69 61.02 4ubp s THR 94 Cb -0.14 -1.97 -0.00 0.00 0.01 0.00 0.00 72.50 70.40 4ubp s THR 94 CO 0.02 0.53 0.16 -0.69 -0.69 0.00 0.00 174.62 173.95 4ubp s VAL 95 N 0.95 4.60 -0.02 3.82 1.01 0.30 -4.76 120.40 126.31 4ubp s VAL 95 Ca -0.03 -0.49 -0.18 0.00 0.00 0.00 0.00 61.98 61.28 4ubp s VAL 95 Cb -0.15 -3.38 -0.05 0.00 0.00 0.00 0.00 36.38 32.79 4ubp s VAL 95 CO -0.04 0.02 0.49 -1.00 0.00 0.00 0.00 175.10 174.57 4ubp s HIS 96 N 1.60 3.68 -0.95 5.22 3.76 -1.26 -1.29 115.29 126.06 4ubp s HIS 96 Ca 0.04 1.06 -0.14 0.00 -0.15 0.00 0.00 55.06 55.87 4ubp s HIS 96 Cb -0.17 -2.46 0.02 0.00 1.11 0.00 0.00 32.58 31.08 4ubp s HIS 96 CO 0.06 0.46 0.61 0.09 -0.85 0.00 0.00 174.74 175.11 4ubp n ASN 97 N 2.43 -4.34 0.21 1.40 3.02 0.35 -4.82 115.26 113.52 4ubp n ASN 97 Ca -0.10 -1.08 0.05 0.00 -0.03 0.00 0.00 54.58 53.41 4ubp n ASN 97 Cb 0.52 -1.53 0.47 0.00 -0.61 0.00 0.00 39.78 38.63 4ubp n ASN 97 CO 0.00 0.00 0.00 1.55 -2.62 0.00 0.00 177.26 176.19 4ubp h PRO 98 N -1.16 0.02 -5.02 3.52 0.13 -1.77 -3.38 132.00 124.34 4ubp h PRO 98 Ca -0.65 -0.01 -0.67 0.00 -0.87 0.00 0.00 66.00 63.80 4ubp h PRO 98 Cb 1.36 -0.00 -0.33 0.00 0.13 0.00 0.00 31.00 32.16 4ubp h PRO 98 CO 0.41 0.22 -0.81 0.42 -0.23 0.00 0.00 178.00 178.01 4ubp s ILE 99 N -4.60 2.47 -2.00 -3.56 1.01 -1.26 -4.34 121.20 108.92 4ubp s ILE 99 Ca -0.04 -0.85 0.27 0.00 0.00 0.00 0.00 60.65 60.03 4ubp s ILE 99 Cb 0.16 -2.10 0.77 0.00 0.01 0.00 0.00 42.46 41.29 4ubp s ILE 99 CO 0.70 0.46 1.96 -1.20 0.00 0.00 0.00 174.94 176.86