#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ubp n TYR 6 N 0.00 2.33 -3.45 3.10 4.19 -1.26 -4.97 117.16 117.10 3ubp n TYR 6 Ca 0.00 0.01 -0.38 0.00 3.31 0.00 0.00 57.90 60.83 3ubp n TYR 6 Cb 0.00 -2.66 -0.09 0.00 0.49 0.00 0.00 39.34 37.08 3ubp n TYR 6 CO 0.00 0.00 0.00 0.42 0.91 0.00 0.00 176.86 178.19 3ubp s ILE 7 N 3.90 5.22 -0.39 2.97 1.01 -1.26 -5.04 121.20 127.62 3ubp s ILE 7 Ca 0.92 0.52 -0.08 0.00 0.00 0.00 0.00 60.65 62.00 3ubp s ILE 7 Cb -0.69 -3.66 0.06 0.00 0.01 0.00 0.00 42.46 38.18 3ubp s ILE 7 CO 0.51 0.22 0.21 -0.69 0.00 0.00 0.00 174.94 175.19 3ubp s VAL 8 N 1.65 4.10 0.15 2.92 1.01 -1.26 -5.05 120.40 123.91 3ubp s VAL 8 Ca 0.14 -1.29 -0.34 0.00 0.00 0.00 0.00 61.98 60.49 3ubp s VAL 8 Cb -0.15 -3.44 -0.15 0.00 0.00 0.00 0.00 36.38 32.64 3ubp s VAL 8 CO 0.08 -0.39 1.45 -2.65 0.00 0.00 0.00 175.10 173.60 3ubp n PRO 9 N 4.88 1.74 -1.12 2.72 -0.02 -1.26 -1.94 135.00 140.01 3ubp n PRO 9 Ca -0.11 0.63 -0.04 0.00 -2.02 0.00 0.00 63.50 61.96 3ubp n PRO 9 Cb 0.44 -2.32 -0.02 0.00 -0.02 0.00 0.00 33.50 31.58 3ubp n PRO 9 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3ubp n GLY 10 N 2.89 0.60 3.75 -1.23 0.00 -1.26 -4.98 105.19 104.96 3ubp n GLY 10 Ca 0.17 -0.19 -0.34 0.00 0.00 0.00 0.00 46.02 45.66 3ubp n GLY 10 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 3ubp s GLU 11 N -1.73 2.61 0.31 1.61 -1.05 -0.82 -5.02 118.70 114.62 3ubp s GLU 11 Ca 0.00 1.53 -0.11 0.00 -0.15 0.00 0.00 54.97 56.23 3ubp s GLU 11 Cb 0.00 -1.91 -0.08 0.00 -0.44 0.00 0.00 34.13 31.70 3ubp s GLU 11 CO 0.00 -1.42 0.67 0.71 0.95 0.00 0.00 175.26 176.17 3ubp s TYR 12 N -2.18 3.42 -0.51 4.83 2.02 -1.26 -5.05 117.35 118.62 3ubp s TYR 12 Ca 0.70 1.03 0.03 0.00 -0.37 0.00 0.00 57.07 58.46 3ubp s TYR 12 Cb -0.24 -2.40 0.14 0.00 -0.40 0.00 0.00 41.96 39.07 3ubp s TYR 12 CO 0.42 0.10 0.30 1.03 -1.57 0.00 0.00 175.55 175.83 3ubp s ARG 13 N -3.19 1.68 0.58 -0.62 0.52 -1.26 -5.12 118.95 111.54 3ubp s ARG 13 Ca 0.51 -2.44 -0.18 0.00 -0.52 0.00 0.00 55.73 53.09 3ubp s ARG 13 Cb -0.11 -2.77 -0.04 0.00 0.52 0.00 0.00 34.95 32.55 3ubp s ARG 13 CO 0.23 -1.18 1.12 0.14 0.02 0.00 0.00 175.30 175.62 3ubp s VAL 14 N -0.19 3.25 1.23 3.52 -7.23 -1.26 -5.05 120.40 114.67 3ubp s VAL 14 Ca 0.20 0.71 -0.19 0.00 -1.81 0.00 0.00 61.98 60.89 3ubp s VAL 14 Cb -0.19 -3.25 0.30 0.00 0.56 0.00 0.00 36.38 33.79 3ubp s VAL 14 CO -0.04 -0.23 1.08 0.00 -0.31 0.00 0.00 175.10 175.60 3ubp s ALA 15 N -1.98 0.42 0.53 1.32 0.00 -1.26 -5.05 121.76 115.75 3ubp s ALA 15 Ca 0.70 -0.91 -0.06 0.00 0.00 0.00 0.00 51.96 51.69 3ubp s ALA 15 Cb -0.22 -2.90 -0.02 0.00 0.00 0.00 0.00 23.12 19.97 3ubp s ALA 15 CO 0.31 -3.71 0.85 -1.21 0.00 0.00 0.00 175.76 172.00 3ubp s GLU 16 N -5.34 3.36 0.00 0.00 0.41 -1.26 -4.97 118.70 110.90 3ubp s GLU 16 Ca 0.70 0.20 0.00 0.00 -0.41 0.00 0.00 54.97 55.47 3ubp s GLU 16 Cb -0.11 -2.31 0.00 0.00 -1.78 0.00 0.00 34.13 29.94 3ubp s GLU 16 CO 0.56 -0.40 0.00 0.41 -0.49 0.00 0.00 175.26 175.34 3ubp n GLY 17 N -2.42 -1.02 3.01 -1.39 0.00 -1.26 -5.06 105.19 97.05 3ubp n GLY 17 Ca 0.02 -2.20 -0.09 0.00 0.00 0.00 0.00 46.02 43.76 3ubp n GLY 17 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3ubp s GLU 18 N -0.30 0.38 -0.28 1.61 2.02 -1.26 -5.14 118.70 115.73 3ubp s GLU 18 Ca 0.00 -0.74 -0.11 0.00 0.02 0.00 0.00 54.97 54.14 3ubp s GLU 18 Cb 0.00 0.13 -0.04 0.00 0.10 0.00 0.00 34.13 34.32 3ubp s GLU 18 CO 0.00 -0.06 0.17 0.42 0.02 0.00 0.00 175.26 175.81 3ubp s ILE 19 N -2.01 5.12 -0.33 -1.63 -1.09 -1.26 -5.06 121.20 114.93 3ubp s ILE 19 Ca -0.11 0.06 -0.22 0.00 -2.23 0.00 0.00 60.65 58.14 3ubp s ILE 19 Cb -0.06 -3.46 0.00 0.00 -1.58 0.00 0.00 42.46 37.37 3ubp s ILE 19 CO -0.03 0.23 0.74 -0.70 -1.23 0.00 0.00 174.94 173.95 3ubp s GLU 20 N 1.73 3.84 0.42 2.79 2.12 -1.26 -5.05 118.70 123.29 3ubp s GLU 20 Ca 0.07 0.38 -0.14 0.00 0.36 0.00 0.00 54.97 55.64 3ubp s GLU 20 Cb -0.16 -3.77 -0.08 0.00 0.26 0.00 0.00 34.13 30.39 3ubp s GLU 20 CO 0.10 -0.73 0.83 0.96 -0.54 0.00 0.00 175.26 175.88 3ubp s ILE 21 N 2.92 4.67 -1.48 -3.70 -4.36 -1.26 -4.27 121.20 113.72 3ubp s ILE 21 Ca 0.30 0.90 -0.06 0.00 -0.26 0.00 0.00 60.65 61.52 3ubp s ILE 21 Cb -0.14 -3.70 0.05 0.00 1.25 0.00 0.00 42.46 39.92 3ubp s ILE 21 CO 0.14 -0.49 0.62 0.59 0.24 0.00 0.00 174.94 176.04 3ubp n ASN 22 N -1.15 -1.76 -4.77 4.36 3.02 -1.26 -4.87 115.26 108.84 3ubp n ASN 22 Ca 0.04 -0.95 -0.40 0.00 -0.03 0.00 0.00 54.58 53.24 3ubp n ASN 22 Cb 0.54 -3.22 -0.01 0.00 -0.61 0.00 0.00 39.78 36.48 3ubp n ASN 22 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3ubp s ALA 23 N -3.67 3.39 0.00 5.41 0.00 -1.26 -2.76 121.76 122.86 3ubp s ALA 23 Ca 0.27 1.29 0.00 0.00 0.00 0.00 0.00 51.96 53.52 3ubp s ALA 23 Cb -0.14 -3.50 0.00 0.00 0.00 0.00 0.00 23.12 19.48 3ubp s ALA 23 CO 0.88 -0.79 0.00 0.41 0.00 0.00 0.00 175.76 176.26 3ubp n GLY 24 N 0.69 0.75 3.71 0.00 0.00 -1.26 -5.00 105.19 104.08 3ubp n GLY 24 Ca 0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.71 3ubp n GLY 24 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3ubp s ARG 25 N -0.07 2.92 0.30 1.61 0.52 -1.11 -5.06 118.95 118.06 3ubp s ARG 25 Ca 0.00 -0.52 -0.29 0.00 -0.52 0.00 0.00 55.73 54.40 3ubp s ARG 25 Cb 0.00 -2.76 -0.12 0.00 0.52 0.00 0.00 34.95 32.59 3ubp s ARG 25 CO 0.00 0.65 1.39 -1.91 0.02 0.00 0.00 175.30 175.46 3ubp n GLU 26 N 1.55 2.22 -4.36 3.54 2.13 -1.26 -4.87 120.64 119.59 3ubp n GLU 26 Ca -0.15 0.79 -0.32 0.00 0.66 0.00 0.00 57.16 58.13 3ubp n GLU 26 Cb 0.53 -2.44 -0.10 0.00 0.27 0.00 0.00 31.44 29.71 3ubp n GLU 26 CO 0.00 0.00 0.00 0.15 -0.41 0.00 0.00 177.13 176.87 3ubp s LYS 27 N -1.16 2.66 -0.04 5.31 1.02 -1.26 -3.44 119.74 122.84 3ubp s LYS 27 Ca 0.61 -0.67 0.00 0.00 0.02 0.00 0.00 55.97 55.93 3ubp s LYS 27 Cb -0.58 -2.58 0.03 0.00 -0.52 0.00 0.00 37.83 34.17 3ubp s LYS 27 CO 0.56 0.61 -0.01 0.99 -0.92 0.00 0.00 175.35 176.58 3ubp s THR 28 N -1.05 0.27 -0.20 2.17 2.01 -0.42 -4.95 115.64 113.46 3ubp s THR 28 Ca 0.19 0.05 -0.11 0.00 0.31 0.00 0.00 61.69 62.13 3ubp s THR 28 Cb -0.11 -0.35 -0.05 0.00 0.01 0.00 0.00 72.50 71.99 3ubp s THR 28 CO 0.09 0.17 0.16 -0.89 -0.69 0.00 0.00 174.62 173.46 3ubp s THR 29 N 1.09 5.39 0.10 -0.82 2.01 -1.26 0.54 115.64 122.68 3ubp s THR 29 Ca -0.09 0.25 0.02 0.00 0.31 0.00 0.00 61.69 62.18 3ubp s THR 29 Cb -0.14 -3.50 -0.04 0.00 0.01 0.00 0.00 72.50 68.83 3ubp s THR 29 CO -0.02 0.42 -0.07 0.27 -0.69 0.00 0.00 174.62 174.53 3ubp s ILE 30 N 0.46 0.77 -0.16 1.82 -4.36 -0.14 -4.97 121.20 114.62 3ubp s ILE 30 Ca 0.09 -1.88 -0.11 0.00 -0.26 0.00 0.00 60.65 58.50 3ubp s ILE 30 Cb -0.12 -1.61 -0.05 0.00 1.25 0.00 0.00 42.46 41.94 3ubp s ILE 30 CO -0.00 -0.80 0.20 -0.13 0.24 0.00 0.00 174.94 174.44 3ubp s ARG 31 N -3.59 4.05 -0.01 0.37 0.52 -1.26 -0.84 118.95 118.18 3ubp s ARG 31 Ca 0.11 -0.07 0.03 0.00 -0.52 0.00 0.00 55.73 55.28 3ubp s ARG 31 Cb 0.03 -3.37 -0.01 0.00 0.52 0.00 0.00 34.95 32.13 3ubp s ARG 31 CO -0.03 0.40 -0.11 0.08 0.02 0.00 0.00 175.30 175.65 3ubp s VAL 32 N 0.04 0.88 -0.06 3.52 1.01 0.71 -4.60 120.40 121.91 3ubp s VAL 32 Ca 0.13 -0.46 0.05 0.00 0.00 0.00 0.00 61.98 61.70 3ubp s VAL 32 Cb -0.12 -0.74 -0.00 0.00 0.00 0.00 0.00 36.38 35.51 3ubp s VAL 32 CO 0.02 0.25 -0.20 -0.55 0.00 0.00 0.00 175.10 174.62 3ubp s SER 33 N -0.14 2.55 -0.60 3.32 0.15 -0.28 -0.34 113.70 118.36 3ubp s SER 33 Ca 0.02 -0.43 -0.23 0.00 0.70 0.00 0.00 55.95 56.02 3ubp s SER 33 Cb -0.06 -0.79 0.06 0.00 -1.71 0.00 0.00 66.02 63.52 3ubp s SER 33 CO -0.00 0.18 0.93 0.21 1.20 0.00 0.00 173.24 175.76 3ubp s ASN 34 N 0.04 6.25 0.00 5.45 3.84 -0.34 -0.01 114.94 130.17 3ubp s ASN 34 Ca -0.06 -0.69 0.28 0.00 0.21 0.00 0.00 52.86 52.60 3ubp s ASN 34 Cb -0.13 -2.42 1.11 0.00 -0.55 0.00 0.00 41.25 39.26 3ubp s ASN 34 CO 0.04 -1.30 1.78 0.35 -2.79 0.00 0.00 177.10 175.17 3ubp n THR 35 N 6.02 0.00 -2.04 -5.21 -2.24 -0.66 -0.35 114.28 109.80 3ubp n THR 35 Ca -0.02 -0.09 -0.16 0.00 -2.27 0.00 0.00 64.05 61.51 3ubp n THR 35 Cb 0.46 0.07 0.10 0.00 -2.10 0.00 0.00 70.33 68.87 3ubp n THR 35 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3ubp n GLY 36 N 1.28 -0.28 0.50 3.38 0.00 -1.26 -4.83 105.19 103.99 3ubp n GLY 36 Ca 0.14 -1.86 0.05 0.00 0.00 0.00 0.00 46.02 44.36 3ubp n GLY 36 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3ubp n ASP 37 N -3.22 2.84 -4.14 1.61 5.68 -1.26 -3.66 116.55 114.40 3ubp n ASP 37 Ca 0.10 -2.23 -0.16 0.00 -0.50 0.00 0.00 54.79 52.00 3ubp n ASP 37 Cb 0.36 -0.24 -0.11 0.00 -1.14 0.00 0.00 41.12 39.98 3ubp n ASP 37 CO 0.00 0.00 0.00 -0.13 -1.33 0.00 0.00 177.20 175.74 3ubp s ARG 38 N -1.41 0.74 0.46 0.11 0.52 -1.26 -4.83 118.95 113.28 3ubp s ARG 38 Ca 0.22 -0.96 -0.23 0.00 -0.52 0.00 0.00 55.73 54.23 3ubp s ARG 38 Cb 0.14 -0.59 -0.07 0.00 0.52 0.00 0.00 34.95 34.95 3ubp s ARG 38 CO 0.10 0.12 1.20 -2.14 0.02 0.00 0.00 175.30 174.60 3ubp s PRO 39 N -2.00 3.75 -0.12 3.54 0.02 -1.26 -4.37 135.00 134.55 3ubp s PRO 39 Ca -0.02 1.87 0.01 0.00 0.02 0.00 0.00 61.00 62.88 3ubp s PRO 39 Cb -0.08 -2.46 0.02 0.00 0.02 0.00 0.00 34.50 32.00 3ubp s PRO 39 CO 0.01 -0.59 -0.14 0.42 -0.33 0.00 0.00 177.00 176.38 3ubp s ILE 40 N -1.47 1.45 -0.16 2.83 1.01 -0.31 -4.99 121.20 119.55 3ubp s ILE 40 Ca 0.63 -0.58 0.02 0.00 0.00 0.00 0.00 60.65 60.71 3ubp s ILE 40 Cb -0.31 -1.35 0.01 0.00 0.01 0.00 0.00 42.46 40.82 3ubp s ILE 40 CO 0.38 0.43 -0.20 -1.58 0.00 0.00 0.00 174.94 173.98 3ubp s GLN 41 N 1.28 3.05 -0.19 2.79 0.74 -1.26 -0.01 119.66 126.06 3ubp s GLN 41 Ca -0.01 -0.83 -0.06 0.00 0.05 0.00 0.00 55.36 54.52 3ubp s GLN 41 Cb -0.14 -2.52 -0.03 0.00 1.10 0.00 0.00 33.01 31.42 3ubp s GLN 41 CO -0.06 -0.08 0.02 0.08 -0.55 0.00 0.00 175.29 174.70 3ubp s VAL 42 N 0.99 4.26 0.68 1.34 1.01 0.47 -4.93 120.40 124.21 3ubp s VAL 42 Ca -0.03 -0.22 -0.11 0.00 0.00 0.00 0.00 61.98 61.63 3ubp s VAL 42 Cb -0.15 -2.91 0.00 0.00 0.00 0.00 0.00 36.38 33.32 3ubp s VAL 42 CO -0.05 0.45 1.07 -0.83 0.00 0.00 0.00 175.10 175.73 3ubp s GLY 43 N 0.68 1.63 0.44 4.51 0.00 -1.26 -0.99 107.32 112.33 3ubp s GLY 43 Ca 0.01 -0.30 0.11 0.00 0.00 0.00 0.00 44.72 44.54 3ubp s GLY 43 CO 0.02 0.04 2.03 1.48 0.00 0.00 0.00 173.10 176.67 3ubp h SER 44 N -0.55 0.19 -0.16 1.64 4.64 -1.72 -3.22 113.55 114.36 3ubp h SER 44 Ca -0.45 -0.02 0.00 0.00 -0.47 0.00 0.00 61.79 60.85 3ubp h SER 44 Cb 1.24 -0.05 0.00 0.00 -0.31 0.00 0.00 62.40 63.28 3ubp h SER 44 CO 0.63 0.23 0.00 1.41 -0.87 0.00 0.00 176.83 178.24 3ubp n HIS 45 N -4.41 0.49 -3.09 4.77 8.25 -1.26 -3.63 115.22 116.35 3ubp n HIS 45 Ca -0.01 -0.86 -0.39 0.00 -0.26 0.00 0.00 57.72 56.20 3ubp n HIS 45 Cb 0.16 -0.21 -0.05 0.00 1.12 0.00 0.00 29.99 31.01 3ubp n HIS 45 CO 0.00 0.00 0.00 -1.50 0.64 0.00 0.00 176.34 175.48 3ubp s ILE 46 N -2.54 5.06 -0.33 1.59 2.07 -1.22 -4.98 121.20 120.84 3ubp s ILE 46 Ca 0.34 1.37 -0.40 0.00 -1.41 0.00 0.00 60.65 60.55 3ubp s ILE 46 Cb 0.27 -4.01 -0.15 0.00 0.13 0.00 0.00 42.46 38.70 3ubp s ILE 46 CO 0.07 0.27 1.88 1.57 -1.91 0.00 0.00 174.94 176.81 3ubp n HIS 47 N 3.70 1.86 0.03 3.50 -0.00 -1.26 -4.60 115.22 118.45 3ubp n HIS 47 Ca -0.02 0.53 -0.00 0.00 -0.00 0.00 0.00 57.72 58.23 3ubp n HIS 47 Cb 0.51 -2.45 0.30 0.00 -0.00 0.00 0.00 29.99 28.36 3ubp n HIS 47 CO 0.00 0.00 0.00 0.35 -0.00 0.00 0.00 176.34 176.69 3ubp h PHE 48 N 8.41 0.47 0.00 1.57 3.57 -1.18 -1.87 116.94 127.91 3ubp h PHE 48 Ca -0.39 -0.06 0.00 0.00 3.53 0.00 0.00 57.97 61.06 3ubp h PHE 48 Cb 1.33 -0.13 0.00 0.00 2.79 0.00 0.00 35.95 39.94 3ubp h PHE 48 CO 0.83 0.52 0.00 -0.24 -2.23 0.00 0.00 178.31 177.19 3ubp h VAL 49 N 0.43 0.00 -0.63 1.41 3.04 -1.77 -2.68 116.25 116.05 3ubp h VAL 49 Ca 0.09 -0.18 0.00 0.00 -1.01 0.00 0.00 66.70 65.59 3ubp h VAL 49 Cb 0.40 1.00 0.00 0.00 -2.01 0.00 0.00 31.29 30.68 3ubp h VAL 49 CO 0.02 0.00 0.00 -0.62 -1.01 0.00 0.00 177.57 175.96 3ubp n GLU 50 N -2.70 2.56 -1.36 4.17 1.02 -0.70 -4.96 120.64 118.67 3ubp n GLU 50 Ca -0.01 -2.29 -0.30 0.00 -0.02 0.00 0.00 57.16 54.54 3ubp n GLU 50 Cb 0.16 -1.52 0.11 0.00 -0.02 0.00 0.00 31.44 30.16 3ubp n GLU 50 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 3ubp s VAL 51 N -1.22 3.03 0.04 2.62 -7.23 -1.01 -4.61 120.40 112.02 3ubp s VAL 51 Ca 0.42 0.34 -0.19 0.00 -1.81 0.00 0.00 61.98 60.74 3ubp s VAL 51 Cb 0.23 -2.93 -0.10 0.00 0.56 0.00 0.00 36.38 34.14 3ubp s VAL 51 CO 0.28 -0.44 0.46 -3.20 -0.31 0.00 0.00 175.10 171.89 3ubp n ASN 52 N -3.61 -0.28 0.10 4.85 2.85 -1.26 -4.80 115.26 113.11 3ubp n ASN 52 Ca 0.07 0.63 0.13 0.00 -0.11 0.00 0.00 54.58 55.30 3ubp n ASN 52 Cb 0.55 -0.51 0.63 0.00 1.24 0.00 0.00 39.78 41.69 3ubp n ASN 52 CO 0.00 0.00 0.00 0.11 -2.11 0.00 0.00 177.26 175.26 3ubp h LYS 53 N 1.19 0.08 0.00 1.20 1.57 -1.91 -1.28 116.57 117.42 3ubp h LYS 53 Ca -0.23 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.55 3ubp h LYS 53 Cb 0.79 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.08 3ubp h LYS 53 CO 0.34 0.05 0.00 0.39 -0.57 0.00 0.00 179.45 179.66 3ubp n GLU 54 N -4.47 0.05 -2.51 3.15 1.02 -1.26 -0.92 120.64 115.70 3ubp n GLU 54 Ca 0.04 0.04 -0.43 0.00 -0.02 0.00 0.00 57.16 56.79 3ubp n GLU 54 Cb 0.32 -1.50 -0.02 0.00 -0.02 0.00 0.00 31.44 30.22 3ubp n GLU 54 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 3ubp s LEU 55 N -2.94 4.19 -0.22 -4.62 1.43 -0.49 -1.66 118.68 114.38 3ubp s LEU 55 Ca 0.15 1.63 -0.14 0.00 -1.03 0.00 0.00 54.13 54.74 3ubp s LEU 55 Cb 0.18 -3.54 -0.04 0.00 0.03 0.00 0.00 46.19 42.81 3ubp s LEU 55 CO 0.48 -0.67 0.34 -0.22 0.23 0.00 0.00 176.35 176.51 3ubp s LEU 56 N 2.99 4.13 0.10 1.79 2.96 0.98 -4.19 118.68 127.43 3ubp s LEU 56 Ca 0.52 0.39 -0.27 0.00 -0.22 0.00 0.00 54.13 54.55 3ubp s LEU 56 Cb -0.21 -2.41 0.08 0.00 0.50 0.00 0.00 46.19 44.16 3ubp s LEU 56 CO 0.15 -0.06 1.03 0.72 -1.32 0.00 0.00 176.35 176.86 3ubp s PHE 57 N 1.39 -0.13 -0.80 5.38 -0.71 -1.25 -1.13 117.98 120.73 3ubp s PHE 57 Ca 0.16 -0.11 -0.25 0.00 -1.04 0.00 0.00 56.93 55.68 3ubp s PHE 57 Cb -0.15 0.61 -0.04 0.00 -1.21 0.00 0.00 43.02 42.23 3ubp s PHE 57 CO 0.07 -0.67 1.95 0.34 -1.34 0.00 0.00 175.22 175.57 3ubp s ASP 58 N -2.89 5.12 0.47 1.98 -1.08 -1.26 -3.99 116.67 115.02 3ubp s ASP 58 Ca 0.12 -0.32 0.19 0.00 -0.52 0.00 0.00 52.55 52.02 3ubp s ASP 58 Cb -0.00 -2.55 1.17 0.00 -1.46 0.00 0.00 42.92 40.08 3ubp s ASP 58 CO -0.00 -2.68 1.96 0.03 0.52 0.00 0.00 175.17 175.00 3ubp h ARG 59 N 12.58 0.26 -0.11 4.34 2.47 -1.69 0.11 114.38 132.32 3ubp h ARG 59 Ca -0.02 -0.02 0.01 0.00 -1.26 0.00 0.00 59.98 58.69 3ubp h ARG 59 Cb 1.06 -0.06 -0.01 0.00 -1.65 0.00 0.00 29.97 29.31 3ubp h ARG 59 CO 1.20 0.17 0.08 0.00 0.56 0.00 0.00 179.97 181.98 3ubp h ALA 60 N 1.69 1.95 -0.02 0.04 0.00 -1.88 -1.32 119.26 119.72 3ubp h ALA 60 Ca 0.31 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.21 3ubp h ALA 60 Cb 0.84 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.60 3ubp h ALA 60 CO -0.07 0.04 0.00 0.39 0.00 0.00 0.00 179.25 179.61 3ubp n GLU 61 N -4.52 1.12 0.00 0.00 -0.58 0.36 -2.86 120.64 114.16 3ubp n GLU 61 Ca -0.01 -0.17 0.09 0.00 -0.42 0.00 0.00 57.16 56.64 3ubp n GLU 61 Cb 0.10 -1.38 -0.10 0.00 -0.57 0.00 0.00 31.44 29.48 3ubp n GLU 61 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3ubp n GLY 62 N 0.92 -0.70 3.71 0.62 0.00 -0.50 -4.88 105.19 104.36 3ubp n GLY 62 Ca 0.18 -0.51 -0.42 0.00 0.00 0.00 0.00 46.02 45.27 3ubp n GLY 62 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3ubp s ILE 63 N -2.70 3.79 -0.75 -0.61 1.01 -1.13 -2.60 121.20 118.21 3ubp s ILE 63 Ca 0.07 1.29 0.00 0.00 0.00 0.00 0.00 60.65 62.01 3ubp s ILE 63 Cb 0.14 -3.83 0.00 0.00 0.01 0.00 0.00 42.46 38.78 3ubp s ILE 63 CO 0.74 0.10 0.00 0.61 0.00 0.00 0.00 174.94 176.39 3ubp n GLY 64 N 3.29 0.76 3.18 6.18 0.00 -1.26 -4.99 105.19 112.35 3ubp n GLY 64 Ca 0.10 -0.69 -0.10 0.00 0.00 0.00 0.00 46.02 45.33 3ubp n GLY 64 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3ubp s ARG 65 N -3.00 1.04 0.29 1.61 0.52 -1.12 -0.62 118.95 117.67 3ubp s ARG 65 Ca 0.00 -1.49 -0.07 0.00 -0.52 0.00 0.00 55.73 53.65 3ubp s ARG 65 Cb 0.00 0.26 -0.00 0.00 0.52 0.00 0.00 34.95 35.73 3ubp s ARG 65 CO 0.00 -0.32 0.45 -0.98 0.02 0.00 0.00 175.30 174.47 3ubp s ARG 66 N -4.08 1.69 0.31 3.54 1.70 -0.36 -1.16 118.95 120.59 3ubp s ARG 66 Ca 0.29 -1.51 -0.29 0.00 -0.47 0.00 0.00 55.73 53.75 3ubp s ARG 66 Cb 0.07 0.45 -0.10 0.00 -0.57 0.00 0.00 34.95 34.79 3ubp s ARG 66 CO 0.05 -0.70 1.40 -0.51 -1.08 0.00 0.00 175.30 174.47 3ubp s LEU 67 N -3.13 4.39 -1.33 -1.89 1.43 -1.24 -0.15 118.68 116.76 3ubp s LEU 67 Ca 0.27 2.78 -0.10 0.00 -1.03 0.00 0.00 54.13 56.05 3ubp s LEU 67 Cb 0.00 -3.64 0.13 0.00 0.03 0.00 0.00 46.19 42.71 3ubp s LEU 67 CO 0.14 -0.68 2.04 -3.20 0.23 0.00 0.00 176.35 174.88 3ubp n ASN 68 N 1.28 5.40 -4.14 2.29 5.15 -0.01 -4.52 115.26 120.72 3ubp n ASN 68 Ca 0.03 -3.05 -0.09 0.00 -0.60 0.00 0.00 54.58 50.86 3ubp n ASN 68 Cb 0.40 -1.49 -0.10 0.00 -0.53 0.00 0.00 39.78 38.06 3ubp n ASN 68 CO 0.00 0.00 0.00 0.27 1.40 0.00 0.00 177.26 178.93 3ubp s ILE 69 N 0.70 0.52 0.31 -1.44 -4.36 -1.26 -4.90 121.20 110.77 3ubp s ILE 69 Ca 0.44 -1.85 -0.29 0.00 -0.26 0.00 0.00 60.65 58.69 3ubp s ILE 69 Cb 0.12 -1.57 -0.13 0.00 1.25 0.00 0.00 42.46 42.13 3ubp s ILE 69 CO -0.03 -0.89 1.27 -2.65 0.24 0.00 0.00 174.94 172.88 3ubp n PRO 70 N 0.08 1.98 -1.67 0.37 -0.02 -1.26 -4.81 135.00 129.68 3ubp n PRO 70 Ca -0.13 0.70 -0.50 0.00 -2.02 0.00 0.00 63.50 61.54 3ubp n PRO 70 Cb 0.61 -2.26 -0.05 0.00 -0.02 0.00 0.00 33.50 31.77 3ubp n PRO 70 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 3ubp n SER 71 N 1.15 2.81 0.00 2.55 2.88 -1.26 -1.48 113.62 120.27 3ubp n SER 71 Ca 0.07 1.05 0.00 0.00 -1.33 0.00 0.00 58.87 58.66 3ubp n SER 71 Cb 0.34 -1.30 0.00 0.00 -0.75 0.00 0.00 64.21 62.50 3ubp n SER 71 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 3ubp n GLY 72 N 3.78 0.40 3.38 0.46 0.00 -1.26 -5.06 105.19 106.89 3ubp n GLY 72 Ca 0.21 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 46.06 3ubp n GLY 72 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3ubp n THR 73 N -1.87 0.00 -3.88 2.61 -2.24 -0.55 -4.93 114.28 103.43 3ubp n THR 73 Ca 0.00 -1.65 -0.09 0.00 -2.27 0.00 0.00 64.05 60.03 3ubp n THR 73 Cb 0.00 -0.61 -0.05 0.00 -2.10 0.00 0.00 70.33 67.57 3ubp n THR 73 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3ubp s ALA 74 N -2.64 -0.47 -0.16 6.98 0.00 -1.26 -2.02 121.76 122.19 3ubp s ALA 74 Ca 0.53 -0.60 -0.02 0.00 0.00 0.00 0.00 51.96 51.87 3ubp s ALA 74 Cb -0.04 0.90 -0.02 0.00 0.00 0.00 0.00 23.12 23.97 3ubp s ALA 74 CO 0.34 -0.77 -0.08 0.00 0.00 0.00 0.00 175.76 175.25 3ubp s ALA 75 N -3.94 2.79 -0.19 0.00 0.00 -0.16 -4.92 121.76 115.34 3ubp s ALA 75 Ca 0.15 -0.94 -0.04 0.00 0.00 0.00 0.00 51.96 51.13 3ubp s ALA 75 Cb 0.00 -1.44 -0.02 0.00 0.00 0.00 0.00 23.12 21.66 3ubp s ALA 75 CO 0.01 0.07 -0.03 0.50 0.00 0.00 0.00 175.76 176.31 3ubp s ARG 76 N 0.64 3.56 -0.29 0.00 3.52 -1.26 -0.40 118.95 124.72 3ubp s ARG 76 Ca -0.05 -0.55 -0.03 0.00 -0.13 0.00 0.00 55.73 54.97 3ubp s ARG 76 Cb -0.15 -3.00 0.04 0.00 -1.56 0.00 0.00 34.95 30.28 3ubp s ARG 76 CO 0.03 0.03 0.01 -0.06 -0.81 0.00 0.00 175.30 174.50 3ubp s PHE 77 N 0.91 3.20 0.85 5.12 0.40 0.98 -5.00 117.98 124.45 3ubp s PHE 77 Ca 0.00 -1.62 -0.11 0.00 -0.60 0.00 0.00 56.93 54.60 3ubp s PHE 77 Cb -0.14 -2.14 0.10 0.00 0.51 0.00 0.00 43.02 41.35 3ubp s PHE 77 CO 0.01 -0.75 1.09 -1.21 0.70 0.00 0.00 175.22 175.07 3ubp s GLU 78 N 1.32 1.66 0.05 0.44 0.41 -1.26 -1.16 118.70 120.15 3ubp s GLU 78 Ca -0.02 0.78 -0.34 0.00 -0.41 0.00 0.00 54.97 54.98 3ubp s GLU 78 Cb -0.19 -1.86 -0.13 0.00 -1.78 0.00 0.00 34.13 30.18 3ubp s GLU 78 CO -0.01 -1.95 1.74 -2.30 -0.49 0.00 0.00 175.26 172.25 3ubp n PRO 79 N -3.68 2.23 -0.45 0.39 -0.02 -1.26 -0.85 135.00 131.36 3ubp n PRO 79 Ca 0.07 0.81 0.00 0.00 -2.02 0.00 0.00 63.50 62.36 3ubp n PRO 79 Cb 0.55 -2.63 0.00 0.00 -0.02 0.00 0.00 33.50 31.41 3ubp n PRO 79 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3ubp n GLY 80 N 3.93 2.09 3.70 -1.23 0.00 0.53 -4.99 105.19 109.21 3ubp n GLY 80 Ca 0.20 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.79 3ubp n GLY 80 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3ubp s GLU 81 N -0.01 4.40 -0.11 1.61 2.12 -0.03 -4.72 118.70 121.96 3ubp s GLU 81 Ca 0.00 1.64 -0.00 0.00 0.36 0.00 0.00 54.97 56.97 3ubp s GLU 81 Cb 0.00 -3.50 -0.02 0.00 0.26 0.00 0.00 34.13 30.87 3ubp s GLU 81 CO 0.00 -0.35 -0.10 -2.00 -0.54 0.00 0.00 175.26 172.27 3ubp s GLU 82 N 1.83 3.15 0.21 4.30 2.12 -1.26 -1.20 118.70 127.84 3ubp s GLU 82 Ca 0.55 -0.61 -0.15 0.00 0.36 0.00 0.00 54.97 55.12 3ubp s GLU 82 Cb -0.25 -2.64 0.01 0.00 0.26 0.00 0.00 34.13 31.51 3ubp s GLU 82 CO 0.24 0.40 0.47 0.00 -0.54 0.00 0.00 175.26 175.83 3ubp s MET 83 N -0.11 1.39 0.02 4.30 0.23 0.54 -4.95 119.30 120.72 3ubp s MET 83 Ca 0.00 -1.03 -0.13 0.00 -1.03 0.00 0.00 55.69 53.50 3ubp s MET 83 Cb -0.13 0.48 -0.06 0.00 -1.53 0.00 0.00 34.83 33.59 3ubp s MET 83 CO 0.03 -0.58 0.40 -1.21 -2.03 0.00 0.00 175.02 171.63 3ubp s GLU 84 N -3.93 3.85 0.12 3.16 2.02 -1.26 -0.20 118.70 122.46 3ubp s GLU 84 Ca 0.14 0.32 0.05 0.00 0.02 0.00 0.00 54.97 55.50 3ubp s GLU 84 Cb -0.00 -3.14 -0.04 0.00 0.10 0.00 0.00 34.13 31.05 3ubp s GLU 84 CO 0.01 0.65 -0.13 0.14 0.02 0.00 0.00 175.26 175.96 3ubp s VAL 85 N -1.18 1.22 -0.17 2.63 -7.23 -0.02 -4.97 120.40 110.68 3ubp s VAL 85 Ca 0.27 -1.75 -0.06 0.00 -1.81 0.00 0.00 61.98 58.63 3ubp s VAL 85 Cb -0.16 -1.53 -0.04 0.00 0.56 0.00 0.00 36.38 35.21 3ubp s VAL 85 CO 0.15 -0.50 0.04 -0.70 -0.31 0.00 0.00 175.10 173.77 3ubp s GLU 86 N -2.85 3.81 0.19 4.82 2.12 -1.26 -0.97 118.70 124.57 3ubp s GLU 86 Ca 0.09 -0.38 0.04 0.00 0.36 0.00 0.00 54.97 55.08 3ubp s GLU 86 Cb -0.03 -3.11 -0.03 0.00 0.26 0.00 0.00 34.13 31.21 3ubp s GLU 86 CO 0.02 0.32 0.27 -0.51 -0.54 0.00 0.00 175.26 174.82 3ubp s LEU 87 N 0.22 4.18 0.40 2.70 1.43 0.19 -0.83 118.68 126.96 3ubp s LEU 87 Ca 0.02 0.04 0.05 0.00 -1.03 0.00 0.00 54.13 53.21 3ubp s LEU 87 Cb -0.13 -2.74 -0.06 0.00 0.03 0.00 0.00 46.19 43.30 3ubp s LEU 87 CO 0.01 0.01 0.04 0.28 0.23 0.00 0.00 176.35 176.92 3ubp s THR 88 N -1.86 1.43 0.19 5.49 -1.32 0.78 -1.30 115.64 119.05 3ubp s THR 88 Ca 0.34 -2.00 -0.24 0.00 -1.21 0.00 0.00 61.69 58.58 3ubp s THR 88 Cb -0.10 -2.72 -0.08 0.00 -1.51 0.00 0.00 72.50 68.09 3ubp s THR 88 CO 0.27 0.00 0.77 -1.61 -2.21 0.00 0.00 174.62 171.84 3ubp s GLU 89 N -3.80 4.48 0.81 7.08 0.41 -1.22 -1.22 118.70 125.24 3ubp s GLU 89 Ca 0.29 1.09 -0.13 0.00 -0.41 0.00 0.00 54.97 55.81 3ubp s GLU 89 Cb 0.07 -3.14 0.08 0.00 -1.78 0.00 0.00 34.13 29.37 3ubp s GLU 89 CO 0.14 0.52 1.20 1.28 -0.49 0.00 0.00 175.26 177.91 3ubp n LEU 90 N 1.33 4.38 0.00 1.80 4.77 0.21 -4.80 117.00 124.69 3ubp n LEU 90 Ca -0.05 0.58 0.00 0.00 -0.03 0.00 0.00 56.01 56.52 3ubp n LEU 90 Cb 0.49 -1.51 0.00 0.00 -2.33 0.00 0.00 43.42 40.08 3ubp n LEU 90 CO 0.45 -1.71 0.00 0.61 -1.33 0.00 0.00 177.39 175.41 3ubp n GLY 91 N 0.55 4.82 7.00 -0.72 0.00 -1.26 -4.85 105.19 110.73 3ubp n GLY 91 Ca 0.14 -1.79 0.00 0.00 0.00 0.00 0.00 46.02 44.37 3ubp n GLY 91 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3ubp n GLY 92 N 5.00 3.24 0.00 -0.02 0.00 -1.26 -2.19 105.19 109.97 3ubp n GLY 92 Ca 0.00 -0.18 0.14 0.00 0.00 0.00 0.00 46.02 45.98 3ubp n GLY 92 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3ubp n ASN 93 N 3.13 0.00 -3.66 1.61 3.02 -1.26 -4.91 115.26 113.19 3ubp n ASN 93 Ca 0.00 0.24 -0.24 0.00 -0.03 0.00 0.00 54.58 54.55 3ubp n ASN 93 Cb 0.00 -0.41 0.04 0.00 -0.61 0.00 0.00 39.78 38.79 3ubp n ASN 93 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 3ubp n ARG 94 N -1.41 -3.19 -4.41 3.52 1.74 -0.93 -4.90 116.66 107.07 3ubp n ARG 94 Ca 0.10 0.58 -0.22 0.00 -0.77 0.00 0.00 57.85 57.53 3ubp n ARG 94 Cb 0.29 -4.85 -0.13 0.00 -1.02 0.00 0.00 32.46 26.75 3ubp n ARG 94 CO 0.00 0.00 0.00 -1.21 -1.52 0.00 0.00 177.63 174.90 3ubp s GLU 95 N -5.83 1.07 -0.04 5.56 2.02 -1.26 -1.71 118.70 118.50 3ubp s GLU 95 Ca 0.21 -0.87 0.01 0.00 0.02 0.00 0.00 54.97 54.34 3ubp s GLU 95 Cb -0.06 -1.14 0.02 0.00 0.10 0.00 0.00 34.13 33.05 3ubp s GLU 95 CO 0.83 0.28 -0.04 0.08 0.02 0.00 0.00 175.26 176.42 3ubp s VAL 96 N -0.91 0.52 0.06 2.63 1.01 -0.32 -4.92 120.40 118.47 3ubp s VAL 96 Ca 0.03 -0.12 0.08 0.00 0.00 0.00 0.00 61.98 61.97 3ubp s VAL 96 Cb -0.09 -0.54 -0.03 0.00 0.00 0.00 0.00 36.38 35.72 3ubp s VAL 96 CO 0.02 0.22 -0.21 -0.36 0.00 0.00 0.00 175.10 174.77 3ubp s PHE 97 N 0.88 1.82 0.00 5.22 0.08 -1.26 -1.06 117.98 123.66 3ubp s PHE 97 Ca -0.12 -0.39 0.00 0.00 0.12 0.00 0.00 56.93 56.55 3ubp s PHE 97 Cb -0.14 -1.06 0.00 0.00 -0.57 0.00 0.00 43.02 41.24 3ubp s PHE 97 CO 0.00 0.12 0.00 0.41 -0.10 0.00 0.00 175.22 175.66 3ubp n GLY 98 N 1.64 1.41 7.00 4.36 0.00 -1.26 -4.89 105.19 113.45 3ubp n GLY 98 Ca -0.18 -0.69 0.00 0.00 0.00 0.00 0.00 46.02 45.15 3ubp n GLY 98 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3ubp n ILE 99 N 0.00 0.00 -0.02 -0.61 5.41 -1.26 -1.33 119.36 121.56 3ubp n ILE 99 Ca 0.00 0.00 0.10 0.00 1.00 0.00 0.00 62.75 63.85 3ubp n ILE 99 Cb 0.00 0.00 0.23 0.00 -0.71 0.00 0.00 39.64 39.16 3ubp n ILE 99 CO 0.00 0.00 0.00 -1.20 0.00 0.00 0.00 176.55 175.35 3ubp n SER 100 N 9.41 3.42 -3.20 4.38 7.64 -1.26 -4.97 113.62 129.04 3ubp n SER 100 Ca 0.00 -1.96 -0.23 0.00 1.01 0.00 0.00 58.87 57.69 3ubp n SER 100 Cb 0.00 -0.31 0.04 0.00 -1.01 0.00 0.00 64.21 62.93 3ubp n SER 100 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 3ubp n ASP 101 N 1.29 -5.80 0.03 6.43 8.00 -0.44 -4.89 116.55 121.16 3ubp n ASP 101 Ca 0.19 -0.37 0.04 0.00 0.71 0.00 0.00 54.79 55.36 3ubp n ASP 101 Cb 0.55 -4.67 -0.09 0.00 -0.02 0.00 0.00 41.12 36.89 3ubp n ASP 101 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 3ubp n LEU 102 N -4.19 0.58 -0.01 0.64 4.77 -1.26 -4.75 117.00 112.78 3ubp n LEU 102 Ca -0.07 0.24 -0.02 0.00 -0.03 0.00 0.00 56.01 56.12 3ubp n LEU 102 Cb 0.60 0.07 -0.01 0.00 -2.33 0.00 0.00 43.42 41.75 3ubp n LEU 102 CO 0.52 0.07 -0.19 0.41 -1.33 0.00 0.00 177.39 176.88 3ubp n THR 103 N -2.69 0.82 -4.02 -5.08 -1.04 -1.26 -4.24 114.28 96.78 3ubp n THR 103 Ca -0.09 0.26 -0.42 0.00 -2.04 0.00 0.00 64.05 61.76 3ubp n THR 103 Cb 0.75 -1.65 0.02 0.00 -1.82 0.00 0.00 70.33 67.62 3ubp n THR 103 CO 0.00 0.00 0.00 0.59 -0.64 0.00 0.00 175.07 175.02 3ubp n ASN 104 N -3.37 -4.30 0.00 8.00 3.02 -0.22 -4.77 115.26 113.62 3ubp n ASN 104 Ca -0.04 -1.23 0.00 0.00 -0.03 0.00 0.00 54.58 53.28 3ubp n ASN 104 Cb 0.14 -1.67 0.00 0.00 -0.61 0.00 0.00 39.78 37.64 3ubp n ASN 104 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3ubp n GLY 105 N -2.00 0.05 3.77 7.41 0.00 -0.25 -4.96 105.19 109.20 3ubp n GLY 105 Ca -0.15 -1.19 -0.40 0.00 0.00 0.00 0.00 46.02 44.28 3ubp n GLY 105 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3ubp s SER 106 N -4.00 6.18 0.00 1.61 0.15 -1.26 -1.17 113.70 115.20 3ubp s SER 106 Ca 0.00 2.84 0.30 0.00 0.70 0.00 0.00 55.95 59.79 3ubp s SER 106 Cb 0.00 -2.65 1.45 0.00 -1.71 0.00 0.00 66.02 63.11 3ubp s SER 106 CO 0.00 -0.96 2.02 1.33 1.20 0.00 0.00 173.24 176.83 3ubp n VAL 107 N 0.12 0.02 0.30 4.45 0.24 -0.70 -3.24 118.33 119.53 3ubp n VAL 107 Ca 0.03 0.01 0.19 0.00 -2.04 0.00 0.00 64.34 62.53 3ubp n VAL 107 Cb 0.42 -0.52 0.85 0.00 -1.47 0.00 0.00 33.84 33.13 3ubp n VAL 107 CO 0.00 0.00 0.00 0.44 -2.14 0.00 0.00 176.83 175.13 3ubp h ASP 108 N 0.00 0.00 -0.90 -1.34 3.32 -1.90 -3.37 116.42 112.24 3ubp h ASP 108 Ca 0.00 0.00 -0.70 0.00 0.02 0.00 0.00 57.03 56.35 3ubp h ASP 108 Cb 0.31 0.00 -0.09 0.00 0.22 0.00 0.00 39.33 39.77 3ubp h ASP 108 CO 0.00 0.01 2.28 0.59 -1.72 0.00 0.00 179.24 180.41 3ubp n ASN 109 N -3.13 4.75 0.24 6.45 3.02 -1.20 -4.70 115.26 120.69 3ubp n ASN 109 Ca -0.01 -2.92 0.10 0.00 -0.03 0.00 0.00 54.58 51.72 3ubp n ASN 109 Cb 0.23 -1.68 0.63 0.00 -0.61 0.00 0.00 39.78 38.34 3ubp n ASN 109 CO 0.00 0.00 0.00 0.11 -2.62 0.00 0.00 177.26 174.75 3ubp h LYS 110 N 7.01 0.00 0.02 3.52 1.57 -1.90 -1.62 116.57 125.17 3ubp h LYS 110 Ca 0.45 0.00 -0.39 0.00 -1.87 0.00 0.00 60.65 58.85 3ubp h LYS 110 Cb 0.80 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 33.06 3ubp h LYS 110 CO 1.54 0.17 -2.22 0.39 -0.57 0.00 0.00 179.45 178.75 3ubp n GLU 111 N -3.83 0.64 -0.01 3.15 4.71 -1.26 0.04 120.64 124.07 3ubp n GLU 111 Ca -0.02 0.27 -0.13 0.00 -0.01 0.00 0.00 57.16 57.28 3ubp n GLU 111 Cb 0.26 -1.58 -0.08 0.00 -1.01 0.00 0.00 31.44 29.03 3ubp n GLU 111 CO 0.00 0.00 0.00 1.25 0.09 0.00 0.00 177.13 178.47 3ubp h LEU 112 N -0.46 0.07 -0.18 -4.62 5.85 -1.90 -1.82 115.31 112.25 3ubp h LEU 112 Ca -0.56 -0.35 0.05 0.00 0.84 0.00 0.00 57.88 57.87 3ubp h LEU 112 Cb 1.74 -0.02 -0.06 0.00 0.37 0.00 0.00 40.66 42.69 3ubp h LEU 112 CO -0.18 0.40 -0.21 0.40 -0.34 0.00 0.00 178.44 178.50 3ubp h ILE 113 N -0.27 0.46 -0.66 4.05 2.04 -1.07 -1.48 117.51 120.58 3ubp h ILE 113 Ca 0.01 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.89 3ubp h ILE 113 Cb 0.37 0.46 -0.03 0.00 -0.74 0.00 0.00 36.82 36.87 3ubp h ILE 113 CO 0.00 0.00 0.44 -0.07 0.00 0.00 0.00 178.15 178.52 3ubp h LEU 114 N -0.25 0.74 -0.39 1.44 3.38 -0.38 -1.27 115.31 118.57 3ubp h LEU 114 Ca 0.12 -0.02 -0.05 0.00 0.09 0.00 0.00 57.88 58.02 3ubp h LEU 114 Cb 0.42 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 40.98 3ubp h LEU 114 CO -0.32 0.52 0.05 -0.61 0.09 0.00 0.00 178.44 178.17 3ubp h GLN 115 N 0.86 0.66 -0.38 1.13 4.15 -0.89 0.52 115.11 121.17 3ubp h GLN 115 Ca 0.25 -0.19 -0.07 0.00 0.77 0.00 0.00 58.65 59.42 3ubp h GLN 115 Cb -0.04 -0.07 -0.01 0.00 0.21 0.00 0.00 27.48 27.56 3ubp h GLN 115 CO -0.06 0.73 -0.02 0.00 -1.93 0.00 0.00 178.83 177.55 3ubp h ARG 116 N 0.51 0.68 -0.27 1.69 3.08 -1.06 -2.19 114.38 116.81 3ubp h ARG 116 Ca 0.12 -0.23 0.05 0.00 0.07 0.00 0.00 59.98 59.99 3ubp h ARG 116 Cb 0.40 -0.06 -0.05 0.00 0.08 0.00 0.00 29.97 30.34 3ubp h ARG 116 CO 0.01 0.80 -0.04 0.00 -1.07 0.00 0.00 179.97 179.66 3ubp h ALA 117 N 0.87 0.20 -0.33 0.04 0.00 -1.12 -1.77 119.26 117.14 3ubp h ALA 117 Ca 0.11 0.10 -0.02 0.00 0.00 0.00 0.00 54.91 55.09 3ubp h ALA 117 Cb 0.50 0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.45 3ubp h ALA 117 CO 0.02 -0.45 0.13 -0.22 0.00 0.00 0.00 179.25 178.73 3ubp h LYS 118 N 0.03 0.50 -0.51 0.00 3.64 -0.83 -0.43 116.57 118.97 3ubp h LYS 118 Ca 0.13 -0.09 -0.01 0.00 -1.27 0.00 0.00 60.65 59.41 3ubp h LYS 118 Cb 0.19 -0.08 -0.03 0.00 -0.41 0.00 0.00 32.23 31.91 3ubp h LYS 118 CO -0.26 0.51 0.28 1.49 -2.27 0.00 0.00 179.45 179.20 3ubp h GLU 119 N 0.39 0.70 -0.18 1.90 4.57 -1.28 -1.85 114.58 118.82 3ubp h GLU 119 Ca 0.11 -0.07 0.00 0.00 -1.18 0.00 0.00 59.36 58.22 3ubp h GLU 119 Cb 0.20 -0.14 0.00 0.00 -0.16 0.00 0.00 28.75 28.64 3ubp h GLU 119 CO -0.01 0.51 0.00 1.28 -1.18 0.00 0.00 179.01 179.61 3ubp n LEU 120 N -4.41 2.12 0.00 1.64 4.77 -0.68 -4.97 117.00 115.48 3ubp n LEU 120 Ca 0.04 -0.86 0.00 0.00 -0.03 0.00 0.00 56.01 55.16 3ubp n LEU 120 Cb 0.09 -0.12 0.00 0.00 -2.33 0.00 0.00 43.42 41.07 3ubp n LEU 120 CO 0.37 0.43 0.00 0.61 -1.33 0.00 0.00 177.39 177.47 3ubp n GLY 121 N 1.23 0.55 3.63 -0.72 0.00 -0.70 -5.02 105.19 104.17 3ubp n GLY 121 Ca 0.17 -0.83 -0.43 0.00 0.00 0.00 0.00 46.02 44.93 3ubp n GLY 121 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3ubp s TYR 122 N -2.00 2.06 0.33 1.61 1.51 -0.24 -4.75 117.35 115.87 3ubp s TYR 122 Ca 0.00 0.52 -0.28 0.00 -1.01 0.00 0.00 57.07 56.31 3ubp s TYR 122 Cb 0.00 -3.99 -0.09 0.00 -0.11 0.00 0.00 41.96 37.77 3ubp s TYR 122 CO 0.00 -3.02 1.14 0.15 -1.11 0.00 0.00 175.55 172.71 3ubp s LYS 123 N 4.72 4.41 0.00 -0.62 1.02 -0.10 -4.03 119.74 125.14 3ubp s LYS 123 Ca 0.72 1.84 0.00 0.00 0.02 0.00 0.00 55.97 58.55 3ubp s LYS 123 Cb -0.25 -2.98 0.00 0.00 -0.52 0.00 0.00 37.83 34.08 3ubp s LYS 123 CO 0.30 -0.01 0.00 0.41 -0.92 0.00 0.00 175.35 175.13 3ubp n GLY 124 N 0.91 1.12 3.58 -3.33 0.00 -1.26 -3.82 105.19 102.39 3ubp n GLY 124 Ca 0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.61 3ubp n GLY 124 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3ubp s VAL 125 N -2.00 3.96 -2.17 1.61 1.01 -1.26 -2.12 120.40 119.44 3ubp s VAL 125 Ca 0.00 0.82 0.31 0.00 0.00 0.00 0.00 61.98 63.11 3ubp s VAL 125 Cb 0.00 -4.75 0.79 0.00 0.00 0.00 0.00 36.38 32.42 3ubp s VAL 125 CO 0.00 -1.42 2.07 1.21 0.00 0.00 0.00 175.10 176.96