#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ubp s LEU 3 N 0.00 4.37 0.64 2.41 1.43 -1.26 -5.02 118.68 121.25 1ubp s LEU 3 Ca 0.00 2.53 0.03 0.00 -1.03 0.00 0.00 54.13 55.66 1ubp s LEU 3 Cb 0.00 -3.59 0.10 0.00 0.03 0.00 0.00 46.19 42.73 1ubp s LEU 3 CO 0.00 -0.79 0.89 0.54 0.23 0.00 0.00 176.35 177.21 1ubp s ASN 4 N 1.31 4.75 0.18 2.29 2.20 -1.26 -4.95 114.94 119.46 1ubp s ASN 4 Ca 0.69 -0.48 -0.14 0.00 -0.94 0.00 0.00 52.86 52.00 1ubp s ASN 4 Cb -0.42 -0.05 0.09 0.00 -2.00 0.00 0.00 41.25 38.88 1ubp s ASN 4 CO 0.31 -1.57 1.83 -0.65 -2.94 0.00 0.00 177.10 174.08 1ubp h PRO 5 N -0.19 0.65 -0.47 3.55 0.11 -2.00 -2.34 132.00 131.31 1ubp h PRO 5 Ca -0.35 -0.04 -0.10 0.00 0.11 0.00 0.00 66.00 65.62 1ubp h PRO 5 Cb 1.28 -0.15 -0.02 0.00 0.11 0.00 0.00 31.00 32.22 1ubp h PRO 5 CO 0.42 0.43 -0.11 0.00 -0.21 0.00 0.00 178.00 178.53 1ubp h ALA 6 N 1.22 0.93 -0.70 -0.75 0.00 -1.99 -2.11 119.26 115.86 1ubp h ALA 6 Ca 0.21 -0.33 -0.01 0.00 0.00 0.00 0.00 54.91 54.78 1ubp h ALA 6 Cb -0.02 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.56 1ubp h ALA 6 CO -0.08 0.62 0.39 0.93 0.00 0.00 0.00 179.25 181.12 1ubp h GLU 7 N 0.77 0.97 -0.44 0.00 5.08 -1.88 -0.40 114.58 118.68 1ubp h GLU 7 Ca 0.13 -0.11 -0.04 0.00 -1.00 0.00 0.00 59.36 58.34 1ubp h GLU 7 Cb 0.61 -0.19 -0.02 0.00 0.50 0.00 0.00 28.75 29.65 1ubp h GLU 7 CO 0.04 0.72 0.14 0.87 -1.00 0.00 0.00 179.01 179.78 1ubp h LYS 8 N 0.96 0.69 -0.48 2.33 1.57 -1.22 -2.20 116.57 118.21 1ubp h LYS 8 Ca 0.25 -0.15 -0.01 0.00 -1.87 0.00 0.00 60.65 58.87 1ubp h LYS 8 Cb 0.03 -0.10 -0.02 0.00 0.08 0.00 0.00 32.23 32.22 1ubp h LYS 8 CO -0.04 0.67 0.25 0.93 -0.57 0.00 0.00 179.45 180.68 1ubp h GLU 9 N 0.58 0.68 0.00 3.15 5.08 -1.09 -3.07 114.58 119.90 1ubp h GLU 9 Ca 0.14 -0.09 -0.00 0.00 -1.00 0.00 0.00 59.36 58.41 1ubp h GLU 9 Cb 0.26 -0.13 -0.00 0.00 0.50 0.00 0.00 28.75 29.39 1ubp h GLU 9 CO -0.00 0.55 -0.02 0.87 -1.00 0.00 0.00 179.01 179.40 1ubp h LYS 10 N 0.63 0.00 -0.85 2.33 1.57 -0.96 -2.08 116.57 117.20 1ubp h LYS 10 Ca 0.17 0.00 0.01 0.00 -1.87 0.00 0.00 60.65 58.96 1ubp h LYS 10 Cb 0.08 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.35 1ubp h LYS 10 CO -0.02 0.02 0.56 -0.07 -0.57 0.00 0.00 179.45 179.37 1ubp h LEU 11 N 0.00 0.97 -1.49 2.94 3.38 -1.30 -1.77 115.31 118.04 1ubp h LEU 11 Ca -0.00 -0.02 -0.04 0.00 0.09 0.00 0.00 57.88 57.90 1ubp h LEU 11 Cb 0.60 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.10 1ubp h LEU 11 CO 0.00 0.70 -0.20 1.56 0.09 0.00 0.00 178.44 180.59 1ubp h GLN 12 N 1.14 0.00 -0.17 1.13 1.08 -1.46 -1.52 115.11 115.31 1ubp h GLN 12 Ca 0.31 0.00 -0.06 0.00 -1.45 0.00 0.00 58.65 57.45 1ubp h GLN 12 Cb -0.12 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 27.31 1ubp h GLN 12 CO -0.07 0.20 -0.13 0.82 -0.95 0.00 0.00 178.83 178.70 1ubp h ILE 13 N 0.00 1.33 -0.39 2.54 2.04 -1.35 -1.16 117.51 120.52 1ubp h ILE 13 Ca -0.00 -1.25 0.07 0.00 1.00 0.00 0.00 64.86 64.68 1ubp h ILE 13 Cb 0.56 1.77 -0.06 0.00 -0.74 0.00 0.00 36.82 38.35 1ubp h ILE 13 CO 0.03 0.37 0.03 0.15 0.00 0.00 0.00 178.15 178.73 1ubp h PHE 14 N 0.05 0.04 -0.55 1.37 3.57 -1.20 -0.34 116.94 119.88 1ubp h PHE 14 Ca 0.03 0.03 0.02 0.00 3.53 0.00 0.00 57.97 61.58 1ubp h PHE 14 Cb 0.64 0.04 -0.03 0.00 2.79 0.00 0.00 35.95 39.39 1ubp h PHE 14 CO 0.07 -0.04 0.35 1.25 -2.23 0.00 0.00 178.31 177.71 1ubp h LEU 15 N 0.14 0.58 -1.16 0.59 5.85 -1.11 0.08 115.31 120.27 1ubp h LEU 15 Ca 0.19 -0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.89 1ubp h LEU 15 Cb 0.25 -0.13 -0.03 0.00 0.37 0.00 0.00 40.66 41.12 1ubp h LEU 15 CO -0.29 0.41 0.32 0.00 -0.34 0.00 0.00 178.44 178.54 1ubp h ALA 16 N 1.23 1.35 -0.50 1.25 0.00 -0.81 -1.37 119.26 120.40 1ubp h ALA 16 Ca 0.21 -0.12 -0.11 0.00 0.00 0.00 0.00 54.91 54.89 1ubp h ALA 16 Cb -0.02 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.49 1ubp h ALA 16 CO -0.07 0.51 -0.13 1.03 0.00 0.00 0.00 179.25 180.59 1ubp h SER 17 N 0.90 0.99 -0.70 0.00 0.87 -0.64 -0.71 113.55 114.26 1ubp h SER 17 Ca 0.22 -0.36 0.01 0.00 -1.23 0.00 0.00 61.79 60.43 1ubp h SER 17 Cb 0.08 -0.27 -0.03 0.00 -0.44 0.00 0.00 62.40 61.73 1ubp h SER 17 CO -0.03 1.12 0.46 -0.33 -0.53 0.00 0.00 176.83 177.52 1ubp h GLU 18 N 0.84 0.92 -0.06 2.24 4.39 -0.51 0.15 114.58 122.55 1ubp h GLU 18 Ca 0.13 -0.06 0.01 0.00 0.34 0.00 0.00 59.36 59.78 1ubp h GLU 18 Cb 0.69 -0.21 -0.01 0.00 -0.10 0.00 0.00 28.75 29.12 1ubp h GLU 18 CO 0.05 0.61 -0.01 1.25 -1.16 0.00 0.00 179.01 179.75 1ubp h LEU 19 N 0.95 -0.05 -0.61 1.33 5.85 -1.12 -2.14 115.31 119.52 1ubp h LEU 19 Ca 0.26 0.02 -0.02 0.00 0.84 0.00 0.00 57.88 58.97 1ubp h LEU 19 Cb -0.11 0.04 -0.03 0.00 0.37 0.00 0.00 40.66 40.93 1ubp h LEU 19 CO -0.06 -0.02 0.29 0.25 -0.34 0.00 0.00 178.44 178.57 1ubp h LEU 20 N 0.00 0.80 -1.13 2.25 6.46 -0.78 -1.67 115.31 121.24 1ubp h LEU 20 Ca 0.03 -0.13 0.02 0.00 -0.12 0.00 0.00 57.88 57.67 1ubp h LEU 20 Cb 0.04 -0.21 -0.05 0.00 -0.73 0.00 0.00 40.66 39.72 1ubp h LEU 20 CO -0.06 0.71 0.59 -0.07 -0.62 0.00 0.00 178.44 178.99 1ubp h LEU 21 N 0.83 1.01 -0.74 2.25 3.38 -0.81 0.13 115.31 121.37 1ubp h LEU 21 Ca 0.21 -0.02 -0.11 0.00 0.09 0.00 0.00 57.88 58.05 1ubp h LEU 21 Cb 0.12 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.61 1ubp h LEU 21 CO -0.03 0.72 -0.18 0.03 0.09 0.00 0.00 178.44 179.08 1ubp h ARG 22 N 1.19 0.77 -0.40 1.13 3.08 -0.95 -0.87 114.38 118.33 1ubp h ARG 22 Ca 0.33 -0.29 -0.04 0.00 0.07 0.00 0.00 59.98 60.06 1ubp h ARG 22 Cb -0.10 -0.05 -0.02 0.00 0.08 0.00 0.00 29.97 29.88 1ubp h ARG 22 CO -0.08 0.89 0.11 0.00 -1.07 0.00 0.00 179.97 179.82 1ubp h ARG 23 N 0.68 0.63 -0.42 0.04 3.08 -0.58 -2.26 114.38 115.57 1ubp h ARG 23 Ca 0.10 -0.15 -0.07 0.00 0.07 0.00 0.00 59.98 59.94 1ubp h ARG 23 Cb 0.68 -0.09 -0.02 0.00 0.08 0.00 0.00 29.97 30.62 1ubp h ARG 23 CO 0.05 0.65 -0.01 -0.22 -1.07 0.00 0.00 179.97 179.36 1ubp h LYS 24 N 0.50 0.68 0.00 0.04 3.64 -0.56 -2.50 116.57 118.37 1ubp h LYS 24 Ca 0.13 -0.17 -0.09 0.00 -1.27 0.00 0.00 60.65 59.25 1ubp h LYS 24 Cb 0.29 -0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 32.01 1ubp h LYS 24 CO -0.00 0.70 -0.42 0.00 -2.27 0.00 0.00 179.45 177.46 1ubp h ALA 25 N 1.35 1.06 -0.40 5.00 0.00 -0.84 -1.86 119.26 123.57 1ubp h ALA 25 Ca 0.13 -0.38 0.00 0.00 0.00 0.00 0.00 54.91 54.65 1ubp h ALA 25 Cb 0.42 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.14 1ubp h ALA 25 CO 0.02 0.53 0.00 2.89 0.00 0.00 0.00 179.25 182.69 1ubp n ARG 26 N -3.68 2.43 -0.02 0.00 1.85 -0.88 -4.90 116.66 111.46 1ubp n ARG 26 Ca -0.01 -1.65 0.00 0.00 -1.00 0.00 0.00 57.85 55.19 1ubp n ARG 26 Cb 0.51 -1.54 0.00 0.00 -1.05 0.00 0.00 32.46 30.38 1ubp n ARG 26 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 1ubp n GLY 27 N 0.92 0.99 3.79 2.89 0.00 -0.70 -5.09 105.19 107.99 1ubp n GLY 27 Ca 0.15 -0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.80 1ubp n GLY 27 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1ubp s LEU 28 N 0.00 4.38 -0.05 0.99 1.43 -0.96 -5.02 118.68 119.45 1ubp s LEU 28 Ca 0.00 1.67 -0.30 0.00 -1.03 0.00 0.00 54.13 54.47 1ubp s LEU 28 Cb 0.00 -3.77 -0.04 0.00 0.03 0.00 0.00 46.19 42.42 1ubp s LEU 28 CO 0.00 0.01 1.26 -0.54 0.23 0.00 0.00 176.35 177.31 1ubp s LYS 29 N -1.89 4.32 0.51 1.70 1.02 -1.26 -4.41 119.74 119.72 1ubp s LYS 29 Ca 0.46 1.75 -0.18 0.00 0.02 0.00 0.00 55.97 58.01 1ubp s LYS 29 Cb -0.19 -3.59 -0.08 0.00 -0.52 0.00 0.00 37.83 33.46 1ubp s LYS 29 CO 0.23 -0.51 1.01 -0.51 -0.92 0.00 0.00 175.35 174.65 1ubp s LEU 30 N 2.43 3.73 0.00 3.17 1.43 -0.33 -4.57 118.68 124.55 1ubp s LEU 30 Ca 0.58 1.77 0.02 0.00 -1.03 0.00 0.00 54.13 55.48 1ubp s LEU 30 Cb -0.26 -4.54 0.05 0.00 0.03 0.00 0.00 46.19 41.47 1ubp s LEU 30 CO 0.22 -0.74 0.41 -0.46 0.23 0.00 0.00 176.35 176.01 1ubp n ASN 31 N -1.29 0.81 0.43 2.29 0.23 -1.26 -0.46 115.26 116.00 1ubp n ASN 31 Ca 0.08 -1.62 -0.20 0.00 -0.53 0.00 0.00 54.58 52.31 1ubp n ASN 31 Cb 0.53 -0.24 -0.10 0.00 -2.08 0.00 0.00 39.78 37.90 1ubp n ASN 31 CO 0.00 0.00 0.00 0.22 -0.93 0.00 0.00 177.26 176.55 1ubp h TYR 32 N -0.19 -1.30 -0.43 -2.53 3.20 -1.97 -0.97 116.97 112.79 1ubp h TYR 32 Ca -0.14 -0.01 -0.06 0.00 3.14 0.00 0.00 58.73 61.67 1ubp h TYR 32 Cb 0.56 0.46 -0.02 0.00 1.54 0.00 0.00 36.73 39.28 1ubp h TYR 32 CO 0.00 -0.73 0.03 -1.00 -1.64 0.00 0.00 178.16 174.83 1ubp h PRO 33 N -1.19 0.68 -0.20 1.82 0.13 -1.99 -1.58 132.00 129.67 1ubp h PRO 33 Ca -0.10 -0.15 -0.00 0.00 -0.87 0.00 0.00 66.00 64.87 1ubp h PRO 33 Cb 0.96 -0.09 -0.01 0.00 0.13 0.00 0.00 31.00 31.98 1ubp h PRO 33 CO 0.10 0.67 0.12 0.93 -0.23 0.00 0.00 178.00 179.60 1ubp h GLU 34 N 0.65 0.27 -0.39 0.86 5.08 -1.92 0.61 114.58 119.75 1ubp h GLU 34 Ca 0.14 -0.02 -0.02 0.00 -1.00 0.00 0.00 59.36 58.45 1ubp h GLU 34 Cb 0.36 -0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.53 1ubp h GLU 34 CO 0.01 0.21 0.15 0.00 -1.00 0.00 0.00 179.01 178.39 1ubp h ALA 35 N 1.04 0.51 -0.51 3.43 0.00 -0.83 -1.55 119.26 121.35 1ubp h ALA 35 Ca 0.07 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 1ubp h ALA 35 Cb 0.01 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.62 1ubp h ALA 35 CO -0.01 0.11 0.29 0.28 0.00 0.00 0.00 179.25 179.92 1ubp h VAL 36 N 0.48 1.17 -0.70 0.00 2.07 -1.08 -2.32 116.25 115.87 1ubp h VAL 36 Ca 0.13 -0.41 0.01 0.00 0.82 0.00 0.00 66.70 67.24 1ubp h VAL 36 Cb 0.19 0.51 -0.03 0.00 -1.52 0.00 0.00 31.29 30.43 1ubp h VAL 36 CO -0.01 0.18 0.46 0.00 0.02 0.00 0.00 177.57 178.22 1ubp h ALA 37 N 1.13 0.89 -0.12 1.67 0.00 -0.62 -0.23 119.26 121.97 1ubp h ALA 37 Ca 0.18 -0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.03 1ubp h ALA 37 Cb 0.03 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.52 1ubp h ALA 37 CO -0.03 0.32 0.06 0.82 0.00 0.00 0.00 179.25 180.43 1ubp h ILE 38 N 0.96 1.10 -0.49 0.00 2.04 -1.04 -0.72 117.51 119.35 1ubp h ILE 38 Ca 0.26 -0.28 -0.12 0.00 1.00 0.00 0.00 64.86 65.72 1ubp h ILE 38 Cb -0.10 1.06 -0.01 0.00 -0.74 0.00 0.00 36.82 37.03 1ubp h ILE 38 CO -0.05 0.09 -0.18 0.40 0.00 0.00 0.00 178.15 178.40 1ubp h ILE 39 N 0.09 1.27 -0.28 -0.67 2.04 -1.25 -1.55 117.51 117.17 1ubp h ILE 39 Ca 0.04 -1.34 -0.01 0.00 1.00 0.00 0.00 64.86 64.56 1ubp h ILE 39 Cb 0.08 1.08 -0.01 0.00 -0.74 0.00 0.00 36.82 37.23 1ubp h ILE 39 CO -0.01 0.46 0.15 0.74 0.00 0.00 0.00 178.15 179.50 1ubp h THR 40 N 0.85 1.13 -0.67 -0.27 2.02 -0.81 -2.01 112.91 113.15 1ubp h THR 40 Ca 0.12 -0.35 -0.05 0.00 0.77 0.00 0.00 66.41 66.89 1ubp h THR 40 Cb 0.75 0.85 -0.03 0.00 -1.74 0.00 0.00 68.15 67.98 1ubp h THR 40 CO 0.06 0.13 0.21 -1.28 0.37 0.00 0.00 175.52 175.01 1ubp h SER 41 N 0.33 0.96 -0.52 4.18 0.87 -1.04 -1.87 113.55 116.46 1ubp h SER 41 Ca 0.10 -0.17 0.08 0.00 -1.23 0.00 0.00 61.79 60.56 1ubp h SER 41 Cb 0.08 -0.25 -0.06 0.00 -0.44 0.00 0.00 62.40 61.72 1ubp h SER 41 CO -0.01 0.90 0.17 0.15 -0.53 0.00 0.00 176.83 177.51 1ubp h PHE 42 N 0.99 0.30 -0.00 2.24 3.04 -0.99 0.68 116.94 123.20 1ubp h PHE 42 Ca 0.22 0.03 -0.00 0.00 3.98 0.00 0.00 57.97 62.20 1ubp h PHE 42 Cb 0.29 -0.06 -0.00 0.00 2.56 0.00 0.00 35.95 38.74 1ubp h PHE 42 CO 0.02 0.08 0.00 0.82 -2.02 0.00 0.00 178.31 177.21 1ubp h ILE 43 N 0.34 1.06 -0.60 1.41 2.04 -0.92 -0.22 117.51 120.62 1ubp h ILE 43 Ca 0.26 -0.18 -0.06 0.00 1.00 0.00 0.00 64.86 65.88 1ubp h ILE 43 Cb 0.30 1.18 -0.03 0.00 -0.74 0.00 0.00 36.82 37.54 1ubp h ILE 43 CO -0.28 0.05 0.15 0.24 0.00 0.00 0.00 178.15 178.31 1ubp h MET 44 N -0.07 0.93 -0.03 2.37 2.86 -1.01 -1.16 114.93 118.82 1ubp h MET 44 Ca 0.00 -0.20 -0.13 0.00 -2.06 0.00 0.00 59.70 57.31 1ubp h MET 44 Cb 0.08 -0.14 -0.01 0.00 0.06 0.00 0.00 31.60 31.59 1ubp h MET 44 CO -0.00 0.83 -0.59 0.93 1.06 0.00 0.00 176.91 179.14 1ubp h GLU 45 N 0.90 0.11 -0.68 1.72 4.39 -0.81 -2.15 114.58 118.05 1ubp h GLU 45 Ca 0.19 -0.07 -0.02 0.00 0.34 0.00 0.00 59.36 59.80 1ubp h GLU 45 Cb 0.31 0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 28.94 1ubp h GLU 45 CO -0.00 0.66 0.34 0.78 -1.16 0.00 0.00 179.01 179.63 1ubp h GLY 46 N 1.62 1.05 1.00 -3.84 0.00 -0.49 0.15 103.07 102.56 1ubp h GLY 46 Ca -0.00 -0.51 -0.02 0.00 0.00 0.00 0.00 47.33 46.79 1ubp h GLY 46 CO 0.08 0.49 0.30 0.00 0.00 0.00 0.00 176.54 177.42 1ubp h ALA 47 N 1.16 0.81 -0.05 3.60 0.00 -0.93 -2.30 119.26 121.57 1ubp h ALA 47 Ca 0.24 -0.14 -0.06 0.00 0.00 0.00 0.00 54.91 54.95 1ubp h ALA 47 Cb 0.11 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 1ubp h ALA 47 CO -0.03 0.38 -0.24 -0.09 0.00 0.00 0.00 179.25 179.26 1ubp h ARG 48 N 0.87 0.08 0.00 0.00 9.65 -0.93 -1.37 114.38 122.67 1ubp h ARG 48 Ca 0.22 -0.02 0.00 0.00 -1.10 0.00 0.00 59.98 59.08 1ubp h ARG 48 Cb 0.12 -0.01 0.00 0.00 -1.39 0.00 0.00 29.97 28.69 1ubp h ARG 48 CO -0.03 0.32 0.00 -0.44 2.80 0.00 0.00 179.97 182.62 1ubp h ASP 49 N 0.07 0.00 0.00 -3.80 3.32 -0.60 -3.47 116.42 111.94 1ubp h ASP 49 Ca 0.01 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.06 1ubp h ASP 49 Cb 0.47 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.02 1ubp h ASP 49 CO 0.03 0.00 0.00 0.61 -1.72 0.00 0.00 179.24 178.16 1ubp n GLY 50 N 0.54 0.90 3.72 2.75 0.00 -0.52 -5.08 105.19 107.49 1ubp n GLY 50 Ca 0.03 -0.07 -0.31 0.00 0.00 0.00 0.00 46.02 45.67 1ubp n GLY 50 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1ubp s LYS 51 N -0.67 1.61 0.68 1.61 1.02 -0.90 -4.92 119.74 118.18 1ubp s LYS 51 Ca 0.00 1.42 -0.07 0.00 0.02 0.00 0.00 55.97 57.34 1ubp s LYS 51 Cb 0.00 -1.81 0.04 0.00 -0.52 0.00 0.00 37.83 35.55 1ubp s LYS 51 CO 0.00 -2.17 1.00 0.95 -0.92 0.00 0.00 175.35 174.21 1ubp s THR 52 N -2.69 2.71 0.22 2.17 -4.23 -1.26 -4.73 115.64 107.82 1ubp s THR 52 Ca 0.65 -0.13 -0.08 0.00 -1.18 0.00 0.00 61.69 60.95 1ubp s THR 52 Cb -0.21 -3.15 0.19 0.00 1.34 0.00 0.00 72.50 70.66 1ubp s THR 52 CO 0.56 -0.17 1.84 0.58 -0.54 0.00 0.00 174.62 176.89 1ubp h VAL 53 N -0.51 1.25 -0.60 2.29 2.07 -1.96 -2.33 116.25 116.45 1ubp h VAL 53 Ca -0.45 -0.63 -0.10 0.00 0.82 0.00 0.00 66.70 66.34 1ubp h VAL 53 Cb 1.30 0.12 -0.02 0.00 -1.52 0.00 0.00 31.29 31.17 1ubp h VAL 53 CO 0.61 0.28 -0.02 0.00 0.02 0.00 0.00 177.57 178.47 1ubp h ALA 54 N 1.24 0.83 -0.78 1.67 0.00 -1.99 -1.08 119.26 119.16 1ubp h ALA 54 Ca 0.30 -0.32 0.01 0.00 0.00 0.00 0.00 54.91 54.90 1ubp h ALA 54 Cb 0.04 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 17.57 1ubp h ALA 54 CO -0.05 0.67 0.51 0.52 0.00 0.00 0.00 179.25 180.91 1ubp h MET 55 N 0.97 1.02 0.00 0.00 2.07 -1.87 -2.69 114.93 114.44 1ubp h MET 55 Ca 0.17 -0.06 -0.12 0.00 -2.07 0.00 0.00 59.70 57.62 1ubp h MET 55 Cb 0.58 -0.23 -0.02 0.00 -1.87 0.00 0.00 31.60 30.06 1ubp h MET 55 CO 0.03 0.68 -0.57 -0.07 1.07 0.00 0.00 176.91 178.05 1ubp h LEU 56 N 1.05 0.00 -1.08 1.22 3.38 -0.87 -0.03 115.31 118.98 1ubp h LEU 56 Ca 0.28 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 58.18 1ubp h LEU 56 Cb -0.12 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.61 1ubp h LEU 56 CO -0.06 0.57 -0.16 0.24 0.09 0.00 0.00 178.44 179.12 1ubp h MET 57 N 0.00 0.46 0.15 1.13 2.86 -0.98 0.44 114.93 119.00 1ubp h MET 57 Ca -0.01 -0.14 -0.01 0.00 -2.06 0.00 0.00 59.70 57.49 1ubp h MET 57 Cb 1.24 -0.05 0.00 0.00 0.06 0.00 0.00 31.60 32.86 1ubp h MET 57 CO 0.07 0.61 -0.07 0.93 1.06 0.00 0.00 176.91 179.51 1ubp h GLU 58 N 0.43 -0.20 -0.44 1.72 5.08 -1.18 -3.37 114.58 116.62 1ubp h GLU 58 Ca 0.08 0.01 -0.05 0.00 -1.00 0.00 0.00 59.36 58.40 1ubp h GLU 58 Cb 0.53 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.80 1ubp h GLU 58 CO 0.03 0.24 0.05 0.93 -1.00 0.00 0.00 179.01 179.26 1ubp h GLU 59 N -0.87 0.68 -0.06 2.33 5.08 -0.92 -2.66 114.58 118.16 1ubp h GLU 59 Ca -0.02 -0.15 0.02 0.00 -1.00 0.00 0.00 59.36 58.21 1ubp h GLU 59 Cb 0.53 -0.10 -0.00 0.00 0.50 0.00 0.00 28.75 29.68 1ubp h GLU 59 CO 0.03 0.67 0.08 0.78 -1.00 0.00 0.00 179.01 179.58 1ubp h GLY 60 N 0.91 0.00 1.21 -3.84 0.00 -1.06 -0.64 103.07 99.65 1ubp h GLY 60 Ca 0.14 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.47 1ubp h GLY 60 CO 0.01 0.00 -0.00 0.28 0.00 0.00 0.00 176.54 176.83 1ubp n LYS 61 N -3.69 0.78 -0.03 4.80 5.02 -1.00 -3.75 118.16 120.29 1ubp n LYS 61 Ca -0.01 -0.01 0.03 0.00 -2.02 0.00 0.00 58.31 56.30 1ubp n LYS 61 Cb 0.18 -1.50 0.04 0.00 -0.02 0.00 0.00 35.03 33.73 1ubp n LYS 61 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1ubp n HIS 62 N -1.10 0.00 0.01 2.13 8.25 -0.25 -4.73 115.22 119.53 1ubp n HIS 62 Ca 0.20 -0.63 -0.18 0.00 -0.26 0.00 0.00 57.72 56.85 1ubp n HIS 62 Cb 0.16 -0.08 -0.12 0.00 1.12 0.00 0.00 29.99 31.07 1ubp n HIS 62 CO 0.00 0.00 0.00 0.28 0.64 0.00 0.00 176.34 177.26 1ubp h VAL 63 N 0.21 1.47 -4.15 1.59 2.07 -1.64 -3.45 116.25 112.34 1ubp h VAL 63 Ca 0.00 -2.17 -0.47 0.00 0.82 0.00 0.00 66.70 64.89 1ubp h VAL 63 Cb 0.69 2.77 -0.28 0.00 -1.52 0.00 0.00 31.29 32.94 1ubp h VAL 63 CO 0.00 0.62 -0.80 -0.76 0.02 0.00 0.00 177.57 176.65 1ubp s LEU 64 N -8.26 2.05 0.42 2.57 1.43 -1.26 -5.10 118.68 110.53 1ubp s LEU 64 Ca -0.14 -0.28 0.07 0.00 -1.03 0.00 0.00 54.13 52.76 1ubp s LEU 64 Cb 0.02 -0.67 -0.04 0.00 0.03 0.00 0.00 46.19 45.53 1ubp s LEU 64 CO 0.81 0.14 0.23 0.42 0.23 0.00 0.00 176.35 178.19 1ubp s THR 65 N -0.41 2.39 0.52 5.49 -4.23 -1.26 -4.56 115.64 113.59 1ubp s THR 65 Ca 0.04 -1.60 0.18 0.00 -1.18 0.00 0.00 61.69 59.13 1ubp s THR 65 Cb -0.06 -2.99 0.28 0.00 1.34 0.00 0.00 72.50 71.07 1ubp s THR 65 CO -0.00 0.00 2.15 0.08 -0.54 0.00 0.00 174.62 176.31 1ubp h ARG 66 N 1.31 0.00 0.00 3.99 0.11 -1.91 -0.15 114.38 117.73 1ubp h ARG 66 Ca -0.42 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.66 1ubp h ARG 66 Cb 1.26 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.34 1ubp h ARG 66 CO 0.67 0.01 0.00 0.38 0.10 0.00 0.00 179.97 181.13 1ubp h ASP 67 N 0.00 0.00 1.86 0.08 2.03 -1.96 -2.53 116.42 115.90 1ubp h ASP 67 Ca -0.00 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.30 1ubp h ASP 67 Cb 0.02 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.52 1ubp h ASP 67 CO 0.00 0.00 0.00 0.44 -1.03 0.00 0.00 179.24 178.65 1ubp h ASP 68 N 0.00 0.00 -3.00 4.15 3.32 -1.41 -3.48 116.42 116.00 1ubp h ASP 68 Ca 0.00 0.00 -0.48 0.00 0.02 0.00 0.00 57.03 56.57 1ubp h ASP 68 Cb 0.41 0.00 -0.14 0.00 0.22 0.00 0.00 39.33 39.82 1ubp h ASP 68 CO 0.00 0.00 -0.70 0.68 -1.72 0.00 0.00 179.24 177.50 1ubp s VAL 69 N -3.20 1.70 0.77 -1.35 -7.23 -0.95 -1.18 120.40 108.95 1ubp s VAL 69 Ca 0.08 -2.16 -0.12 0.00 -1.81 0.00 0.00 61.98 57.96 1ubp s VAL 69 Cb 0.07 -2.32 0.06 0.00 0.56 0.00 0.00 36.38 34.75 1ubp s VAL 69 CO 0.65 -0.40 1.12 -0.04 -0.31 0.00 0.00 175.10 176.13 1ubp s MET 70 N -3.69 2.12 0.14 4.82 -1.94 0.39 -4.73 119.30 116.40 1ubp s MET 70 Ca 0.27 1.39 -0.34 0.00 -1.71 0.00 0.00 55.69 55.30 1ubp s MET 70 Cb 0.02 -1.87 -0.15 0.00 2.01 0.00 0.00 34.83 34.84 1ubp s MET 70 CO 0.10 -1.78 1.38 -1.91 -0.01 0.00 0.00 175.02 172.81 1ubp n GLU 71 N -3.28 1.54 0.00 2.03 2.13 -1.26 -1.75 120.64 120.06 1ubp n GLU 71 Ca 0.11 0.55 0.00 0.00 0.66 0.00 0.00 57.16 58.48 1ubp n GLU 71 Cb 0.52 -2.20 0.00 0.00 0.27 0.00 0.00 31.44 30.03 1ubp n GLU 71 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1ubp n GLY 72 N 2.62 3.12 0.30 8.31 0.00 -1.26 -4.91 105.19 113.37 1ubp n GLY 72 Ca 0.16 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 46.13 1ubp n GLY 72 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1ubp h VAL 73 N 0.00 1.22 -0.67 1.61 2.07 -1.70 -2.19 116.25 116.59 1ubp h VAL 73 Ca 0.00 -0.50 0.09 0.00 0.82 0.00 0.00 66.70 67.11 1ubp h VAL 73 Cb 0.00 0.20 -0.07 0.00 -1.52 0.00 0.00 31.29 29.90 1ubp h VAL 73 CO 0.00 0.23 0.31 -0.65 0.02 0.00 0.00 177.57 177.48 1ubp h PRO 74 N 1.02 0.53 0.00 1.57 0.11 -1.85 -2.34 132.00 131.04 1ubp h PRO 74 Ca 0.27 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 66.34 1ubp h PRO 74 Cb -0.01 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 30.98 1ubp h PRO 74 CO -0.05 0.35 0.00 0.93 -0.21 0.00 0.00 178.00 179.02 1ubp h GLU 75 N 0.54 0.00 0.00 1.05 3.07 -1.76 -3.00 114.58 114.48 1ubp h GLU 75 Ca 0.33 0.00 -0.09 0.00 -0.50 0.00 0.00 59.36 59.11 1ubp h GLU 75 Cb 0.36 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 28.26 1ubp h GLU 75 CO -0.27 0.00 -0.41 0.52 -1.40 0.00 0.00 179.01 177.45 1ubp h MET 76 N 0.00 0.00 -3.98 2.33 2.86 -0.86 -3.40 114.93 111.88 1ubp h MET 76 Ca 0.00 0.00 -0.76 0.00 -2.06 0.00 0.00 59.70 56.88 1ubp h MET 76 Cb 0.80 0.00 -0.26 0.00 0.06 0.00 0.00 31.60 32.20 1ubp h MET 76 CO 0.00 0.41 -0.13 0.42 1.06 0.00 0.00 176.91 178.67 1ubp s ILE 77 N -3.27 5.14 0.10 -1.22 1.01 -1.10 -4.90 121.20 116.97 1ubp s ILE 77 Ca 0.02 -2.01 -0.10 0.00 0.00 0.00 0.00 60.65 58.55 1ubp s ILE 77 Cb 0.09 -4.26 -0.19 0.00 0.01 0.00 0.00 42.46 38.11 1ubp s ILE 77 CO 0.71 -0.92 1.26 0.44 0.00 0.00 0.00 174.94 176.43 1ubp h ASP 78 N 8.28 0.81 -4.93 3.58 3.32 -1.82 -3.41 116.42 122.24 1ubp h ASP 78 Ca -0.11 -0.61 0.06 0.00 0.02 0.00 0.00 57.03 56.39 1ubp h ASP 78 Cb 1.06 -0.24 -0.11 0.00 0.22 0.00 0.00 39.33 40.25 1ubp h ASP 78 CO 0.88 1.40 0.33 1.51 -1.72 0.00 0.00 179.24 181.65 1ubp s ASP 79 N -7.18 -0.42 -0.12 6.45 1.47 -1.26 -0.64 116.67 114.97 1ubp s ASP 79 Ca -0.09 -0.14 0.01 0.00 1.18 0.00 0.00 52.55 53.52 1ubp s ASP 79 Cb 0.08 0.54 0.02 0.00 -0.34 0.00 0.00 42.92 43.22 1ubp s ASP 79 CO 0.90 -0.91 -0.15 -0.63 0.68 0.00 0.00 175.17 175.06 1ubp s ILE 80 N -3.53 1.54 -0.06 2.11 1.01 -0.40 -4.97 121.20 116.90 1ubp s ILE 80 Ca 0.05 -0.65 0.04 0.00 0.00 0.00 0.00 60.65 60.09 1ubp s ILE 80 Cb -0.02 -1.42 -0.02 0.00 0.01 0.00 0.00 42.46 41.01 1ubp s ILE 80 CO -0.07 0.45 -0.18 -1.10 0.00 0.00 0.00 174.94 174.04 1ubp s GLN 81 N 1.13 2.56 -0.16 2.79 -0.21 -1.26 -0.47 119.66 124.04 1ubp s GLN 81 Ca -0.03 -0.76 -0.14 0.00 0.02 0.00 0.00 55.36 54.44 1ubp s GLN 81 Cb -0.14 -2.33 0.04 0.00 1.00 0.00 0.00 33.01 31.58 1ubp s GLN 81 CO -0.04 0.53 0.43 0.00 -2.12 0.00 0.00 175.29 174.08 1ubp s ALA 82 N -0.49 -1.06 -0.12 6.09 0.00 -0.29 -5.01 121.76 120.88 1ubp s ALA 82 Ca 0.06 1.23 -0.02 0.00 0.00 0.00 0.00 51.96 53.23 1ubp s ALA 82 Cb -0.12 -0.72 -0.03 0.00 0.00 0.00 0.00 23.12 22.26 1ubp s ALA 82 CO 0.01 -0.21 -0.04 -1.21 0.00 0.00 0.00 175.76 174.32 1ubp s GLU 83 N 0.31 3.35 0.16 0.00 2.02 -1.26 -0.88 118.70 122.40 1ubp s GLU 83 Ca -0.01 -0.51 -0.08 0.00 0.02 0.00 0.00 54.97 54.39 1ubp s GLU 83 Cb -0.03 -2.81 -0.01 0.00 0.10 0.00 0.00 34.13 31.37 1ubp s GLU 83 CO -0.00 0.41 0.27 0.00 0.02 0.00 0.00 175.26 175.95 1ubp s ALA 84 N -0.10 0.06 -0.53 5.21 0.00 -1.00 -4.97 121.76 120.43 1ubp s ALA 84 Ca 0.02 -0.92 -0.24 0.00 0.00 0.00 0.00 51.96 50.82 1ubp s ALA 84 Cb -0.13 0.86 0.04 0.00 0.00 0.00 0.00 23.12 23.89 1ubp s ALA 84 CO 0.03 -0.63 0.92 0.99 0.00 0.00 0.00 175.76 177.06 1ubp s THR 85 N -3.97 4.44 0.85 0.00 2.01 -1.26 -1.57 115.64 116.14 1ubp s THR 85 Ca 0.17 0.32 -0.10 0.00 0.31 0.00 0.00 61.69 62.39 1ubp s THR 85 Cb 0.04 -4.50 0.16 0.00 0.01 0.00 0.00 72.50 68.20 1ubp s THR 85 CO -0.00 -1.04 1.18 -0.36 -0.69 0.00 0.00 174.62 173.71 1ubp s PHE 86 N 3.83 1.73 0.52 4.92 0.40 -0.26 -4.27 117.98 124.85 1ubp s PHE 86 Ca 0.31 0.13 0.19 0.00 -0.60 0.00 0.00 56.93 56.96 1ubp s PHE 86 Cb -0.12 -3.63 1.31 0.00 0.51 0.00 0.00 43.02 41.08 1ubp s PHE 86 CO 0.20 -2.20 2.10 -1.35 0.70 0.00 0.00 175.22 174.67 1ubp h PRO 87 N -1.15 0.00 -0.96 0.24 0.11 -1.91 -0.96 132.00 127.37 1ubp h PRO 87 Ca -0.42 -0.00 -0.54 0.00 0.11 0.00 0.00 66.00 65.16 1ubp h PRO 87 Cb 1.25 -0.00 -0.29 0.00 0.11 0.00 0.00 31.00 32.07 1ubp h PRO 87 CO 0.41 0.00 0.65 -0.40 -0.21 0.00 0.00 178.00 178.45 1ubp n ASP 88 N -4.48 4.59 0.00 -2.05 5.75 -1.26 -5.06 116.55 114.04 1ubp n ASP 88 Ca 0.01 -3.66 0.00 0.00 -0.01 0.00 0.00 54.79 51.13 1ubp n ASP 88 Cb 0.27 -0.85 0.00 0.00 -1.03 0.00 0.00 41.12 39.50 1ubp n ASP 88 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1ubp n GLY 89 N -1.09 -3.52 3.73 6.12 0.00 -0.37 -4.93 105.19 105.14 1ubp n GLY 89 Ca 0.59 -1.98 -0.42 0.00 0.00 0.00 0.00 46.02 44.22 1ubp n GLY 89 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1ubp s THR 90 N -0.81 2.57 0.05 2.61 2.01 -1.26 -1.10 115.64 119.71 1ubp s THR 90 Ca 0.00 0.44 0.01 0.00 0.31 0.00 0.00 61.69 62.46 1ubp s THR 90 Cb 0.00 -3.28 -0.03 0.00 0.01 0.00 0.00 72.50 69.20 1ubp s THR 90 CO 0.00 0.06 -0.06 -0.54 -0.69 0.00 0.00 174.62 173.39 1ubp s LYS 91 N 0.27 0.55 -0.12 4.92 -0.14 -0.61 -4.91 119.74 119.71 1ubp s LYS 91 Ca 0.64 -0.91 -0.16 0.00 -1.36 0.00 0.00 55.97 54.18 1ubp s LYS 91 Cb -0.43 -0.10 -0.04 0.00 -1.68 0.00 0.00 37.83 35.57 1ubp s LYS 91 CO 0.39 -0.01 0.41 -1.17 -0.76 0.00 0.00 175.35 174.20 1ubp s LEU 92 N -2.05 4.28 -0.17 3.17 2.96 -1.26 -2.37 118.68 123.24 1ubp s LEU 92 Ca -0.04 0.73 -0.02 0.00 -0.22 0.00 0.00 54.13 54.57 1ubp s LEU 92 Cb -0.04 -2.58 -0.01 0.00 0.50 0.00 0.00 46.19 44.06 1ubp s LEU 92 CO -0.03 0.06 -0.09 -0.69 -1.32 0.00 0.00 176.35 174.28 1ubp s VAL 93 N 0.42 3.23 -0.17 1.68 1.01 -0.06 -5.00 120.40 121.51 1ubp s VAL 93 Ca 0.23 -0.58 -0.01 0.00 0.00 0.00 0.00 61.98 61.62 1ubp s VAL 93 Cb -0.15 -2.40 -0.00 0.00 0.00 0.00 0.00 36.38 33.83 1ubp s VAL 93 CO 0.08 0.49 -0.13 -0.89 0.00 0.00 0.00 175.10 174.65 1ubp s THR 94 N 0.78 2.81 -0.32 3.92 2.01 -1.26 -1.14 115.64 122.44 1ubp s THR 94 Ca -0.04 -0.71 -0.13 0.00 0.31 0.00 0.00 61.69 61.12 1ubp s THR 94 Cb -0.15 -2.21 -0.03 0.00 0.01 0.00 0.00 72.50 70.12 1ubp s THR 94 CO 0.01 0.50 0.28 -0.69 -0.69 0.00 0.00 174.62 174.03 1ubp s VAL 95 N 0.99 5.25 -0.02 3.82 1.01 0.37 -4.79 120.40 127.04 1ubp s VAL 95 Ca -0.02 0.05 -0.21 0.00 0.00 0.00 0.00 61.98 61.80 1ubp s VAL 95 Cb -0.15 -3.69 -0.05 0.00 0.00 0.00 0.00 36.38 32.49 1ubp s VAL 95 CO -0.02 0.05 0.62 -1.00 0.00 0.00 0.00 175.10 174.75 1ubp s HIS 96 N 1.85 3.66 -0.89 5.22 3.76 -1.26 -1.28 115.29 126.36 1ubp s HIS 96 Ca 0.09 1.21 -0.12 0.00 -0.15 0.00 0.00 55.06 56.10 1ubp s HIS 96 Cb -0.17 -2.65 0.02 0.00 1.11 0.00 0.00 32.58 30.89 1ubp s HIS 96 CO 0.11 0.30 0.58 0.09 -0.85 0.00 0.00 174.74 174.96 1ubp n ASN 97 N 2.94 -4.16 0.03 1.40 4.13 0.18 -4.82 115.26 114.97 1ubp n ASN 97 Ca -0.06 -1.01 -0.00 0.00 1.68 0.00 0.00 54.58 55.19 1ubp n ASN 97 Cb 0.51 -1.45 0.30 0.00 -1.54 0.00 0.00 39.78 37.60 1ubp n ASN 97 CO 0.00 0.00 0.00 1.55 0.28 0.00 0.00 177.26 179.09 1ubp h PRO 98 N -0.90 0.44 -4.87 3.52 0.13 -1.78 -3.39 132.00 125.15 1ubp h PRO 98 Ca -0.62 -0.11 -0.67 0.00 -0.87 0.00 0.00 66.00 63.73 1ubp h PRO 98 Cb 1.29 -0.06 -0.32 0.00 0.13 0.00 0.00 31.00 32.05 1ubp h PRO 98 CO 0.39 0.53 -0.73 0.42 -0.23 0.00 0.00 178.00 178.38 1ubp s ILE 99 N -4.82 2.99 -2.05 -3.56 1.01 -1.26 -4.39 121.20 109.13 1ubp s ILE 99 Ca -0.07 -1.06 0.32 0.00 0.00 0.00 0.00 60.65 59.83 1ubp s ILE 99 Cb 0.15 -2.56 0.87 0.00 0.01 0.00 0.00 42.46 40.93 1ubp s ILE 99 CO 0.76 0.13 2.18 -1.20 0.00 0.00 0.00 174.94 176.81