#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ibm n VAL 2 N 0.00 0.06 -4.42 1.12 3.14 -1.26 -2.54 118.33 114.43 1ibm n VAL 2 Ca 0.00 -0.01 -0.21 0.00 -2.96 0.00 0.00 64.34 61.16 1ibm n VAL 2 Cb 0.00 -1.27 -0.10 0.00 -1.06 0.00 0.00 33.84 31.41 1ibm n VAL 2 CO 0.00 0.00 0.00 -0.54 -6.46 0.00 0.00 176.83 169.83 1ibm s LYS 3 N 1.13 1.55 -0.28 1.45 1.02 0.25 -2.06 119.74 122.80 1ibm s LYS 3 Ca 0.83 -1.81 -0.02 0.00 0.02 0.00 0.00 55.97 54.99 1ibm s LYS 3 Cb -0.81 -1.00 0.04 0.00 -0.52 0.00 0.00 37.83 35.54 1ibm s LYS 3 CO 0.44 -0.04 -0.02 0.42 -0.92 0.00 0.00 175.35 175.23 1ibm s ILE 4 N -3.14 2.97 0.00 2.17 1.01 -0.89 -0.15 121.20 123.16 1ibm s ILE 4 Ca 0.31 -1.27 0.00 0.00 0.00 0.00 0.00 60.65 59.70 1ibm s ILE 4 Cb 0.06 -2.65 0.00 0.00 0.01 0.00 0.00 42.46 39.88 1ibm s ILE 4 CO 0.12 -0.01 0.00 -2.11 0.00 0.00 0.00 174.94 172.94 1ibm n ARG 5 N 4.64 0.00 -3.72 2.79 1.85 0.16 -1.89 116.66 120.49 1ibm n ARG 5 Ca -0.14 0.00 -0.21 0.00 -1.00 0.00 0.00 57.85 56.49 1ibm n ARG 5 Cb 0.44 0.00 -0.01 0.00 -1.05 0.00 0.00 32.46 31.84 1ibm n ARG 5 CO 0.00 0.00 0.00 -0.51 -0.01 0.00 0.00 177.63 177.11 1ibm s LEU 6 N 0.00 4.17 -0.19 2.89 1.02 -1.26 -0.75 118.68 124.56 1ibm s LEU 6 Ca 0.00 0.13 -0.06 0.00 0.02 0.00 0.00 54.13 54.22 1ibm s LEU 6 Cb 0.00 -2.96 0.09 0.00 0.02 0.00 0.00 46.19 43.35 1ibm s LEU 6 CO 0.00 -0.20 0.37 0.00 0.02 0.00 0.00 176.35 176.54 1ibm s ALA 7 N -2.11 -0.99 0.20 4.21 0.00 -0.80 -4.88 121.76 117.38 1ibm s ALA 7 Ca 0.38 1.23 -0.32 0.00 0.00 0.00 0.00 51.96 53.25 1ibm s ALA 7 Cb -0.09 -1.33 -0.12 0.00 0.00 0.00 0.00 23.12 21.58 1ibm s ALA 7 CO 0.31 -0.84 1.72 1.03 0.00 0.00 0.00 175.76 177.98 1ibm s ARG 8 N 2.55 4.13 0.00 0.00 1.81 -1.26 -1.41 118.95 124.77 1ibm s ARG 8 Ca 0.02 2.59 0.00 0.00 -1.72 0.00 0.00 55.73 56.62 1ibm s ARG 8 Cb -0.13 -3.14 0.00 0.00 -0.45 0.00 0.00 34.95 31.23 1ibm s ARG 8 CO -0.12 -0.75 0.00 1.19 -0.68 0.00 0.00 175.30 174.94 1ibm n PHE 9 N 4.17 0.00 0.00 -0.53 3.72 0.16 -4.94 117.46 120.04 1ibm n PHE 9 Ca 0.16 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.56 1ibm n PHE 9 Cb 0.36 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.90 1ibm n PHE 9 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1ibm n GLY 10 N 0.00 -1.74 3.84 1.37 0.00 -1.02 -4.70 105.19 102.93 1ibm n GLY 10 Ca 0.00 -0.49 -0.07 0.00 0.00 0.00 0.00 46.02 45.46 1ibm n GLY 10 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1ibm s SER 11 N -1.65 -0.18 -0.56 1.61 1.04 0.41 -4.85 113.70 109.52 1ibm s SER 11 Ca 0.00 -0.71 -0.41 0.00 0.48 0.00 0.00 55.95 55.31 1ibm s SER 11 Cb 0.00 0.72 -0.19 0.00 0.10 0.00 0.00 66.02 66.65 1ibm s SER 11 CO 0.00 -1.35 2.23 1.17 0.98 0.00 0.00 173.24 176.27 1ibm n LYS 12 N -0.49 0.10 0.00 4.02 4.81 -1.26 0.18 118.16 125.53 1ibm n LYS 12 Ca -0.05 0.03 0.00 0.00 -0.87 0.00 0.00 58.31 57.41 1ibm n LYS 12 Cb 0.59 -1.60 0.00 0.00 0.02 0.00 0.00 35.03 34.04 1ibm n LYS 12 CO 0.00 0.00 0.00 0.72 1.17 0.00 0.00 177.40 179.29 1ibm n HIS 13 N 8.23 0.00 -3.53 5.64 8.25 -1.26 -4.89 115.22 127.67 1ibm n HIS 13 Ca 0.55 0.00 -0.31 0.00 -0.26 0.00 0.00 57.72 57.70 1ibm n HIS 13 Cb -0.00 -0.08 -0.07 0.00 1.12 0.00 0.00 29.99 30.95 1ibm n HIS 13 CO 0.00 0.00 0.00 -1.71 0.64 0.00 0.00 176.34 175.27 1ibm n ASN 14 N 0.00 4.05 -4.72 0.41 5.15 0.49 -5.07 115.26 115.57 1ibm n ASN 14 Ca 0.00 -3.32 -0.40 0.00 -0.60 0.00 0.00 54.58 50.26 1ibm n ASN 14 Cb 0.00 -0.85 -0.05 0.00 -0.53 0.00 0.00 39.78 38.35 1ibm n ASN 14 CO 0.00 0.00 0.00 -2.16 1.40 0.00 0.00 177.26 176.50 1ibm s PRO 15 N -2.06 4.45 -0.07 1.20 0.04 -1.24 0.16 135.00 137.48 1ibm s PRO 15 Ca 0.33 0.93 -0.00 0.00 0.04 0.00 0.00 61.00 62.30 1ibm s PRO 15 Cb 0.04 -3.43 0.02 0.00 0.04 0.00 0.00 34.50 31.18 1ibm s PRO 15 CO -0.06 0.10 -0.03 -1.01 0.04 0.00 0.00 177.00 176.05 1ibm s HIS 16 N 0.64 0.83 0.43 0.56 3.76 -1.26 -4.23 115.29 116.02 1ibm s HIS 16 Ca 0.38 -0.27 0.08 0.00 -0.15 0.00 0.00 55.06 55.10 1ibm s HIS 16 Cb -0.18 -0.81 0.01 0.00 1.11 0.00 0.00 32.58 32.70 1ibm s HIS 16 CO 0.19 -0.30 0.56 0.71 -0.85 0.00 0.00 174.74 175.05 1ibm s TYR 17 N 1.49 2.68 -0.10 1.40 1.51 -0.21 0.35 117.35 124.47 1ibm s TYR 17 Ca -0.02 -0.44 -0.00 0.00 -1.01 0.00 0.00 57.07 55.60 1ibm s TYR 17 Cb -0.13 -2.33 0.02 0.00 -0.11 0.00 0.00 41.96 39.41 1ibm s TYR 17 CO -0.03 -0.43 -0.07 0.50 -1.11 0.00 0.00 175.55 174.40 1ibm s ARG 18 N -4.34 1.44 -0.50 -0.62 3.52 -0.50 -1.94 118.95 116.00 1ibm s ARG 18 Ca 0.54 -0.23 -0.27 0.00 -0.13 0.00 0.00 55.73 55.64 1ibm s ARG 18 Cb -0.09 -1.48 0.03 0.00 -1.56 0.00 0.00 34.95 31.85 1ibm s ARG 18 CO 0.33 -0.23 1.03 0.42 -0.81 0.00 0.00 175.30 176.04 1ibm s ILE 19 N 1.58 4.31 0.12 4.11 1.01 0.12 -1.91 121.20 130.54 1ibm s ILE 19 Ca 0.02 0.83 0.09 0.00 0.00 0.00 0.00 60.65 61.59 1ibm s ILE 19 Cb -0.13 -4.55 -0.04 0.00 0.01 0.00 0.00 42.46 37.75 1ibm s ILE 19 CO -0.06 -1.01 -0.22 0.68 0.00 0.00 0.00 174.94 174.33 1ibm s VAL 20 N 4.19 1.83 0.44 2.92 -7.23 0.08 -0.68 120.40 121.94 1ibm s VAL 20 Ca 0.40 -1.64 -0.06 0.00 -1.81 0.00 0.00 61.98 58.87 1ibm s VAL 20 Cb -0.09 -1.68 -0.04 0.00 0.56 0.00 0.00 36.38 35.13 1ibm s VAL 20 CO 0.27 -0.07 0.75 -0.69 -0.31 0.00 0.00 175.10 175.05 1ibm s VAL 21 N -1.27 4.91 0.00 1.32 1.01 0.23 -0.67 120.40 125.93 1ibm s VAL 21 Ca 0.09 0.23 0.00 0.00 0.00 0.00 0.00 61.98 62.30 1ibm s VAL 21 Cb -0.09 -3.83 0.00 0.00 0.00 0.00 0.00 36.38 32.46 1ibm s VAL 21 CO 0.05 -0.73 0.00 1.07 0.00 0.00 0.00 175.10 175.49 1ibm n THR 22 N -1.95 0.00 -2.40 3.92 5.66 0.79 -1.43 114.28 118.87 1ibm n THR 22 Ca 0.00 0.00 -0.42 0.00 -3.05 0.00 0.00 64.05 60.58 1ibm n THR 22 Cb 0.55 0.00 -0.03 0.00 -1.55 0.00 0.00 70.33 69.30 1ibm n THR 22 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 175.07 171.40 1ibm s ASP 23 N 0.00 7.05 0.42 1.09 2.15 -1.26 0.87 116.67 126.99 1ibm s ASP 23 Ca 0.00 2.03 0.23 0.00 0.43 0.00 0.00 52.55 55.24 1ibm s ASP 23 Cb 0.00 -2.58 1.22 0.00 -0.30 0.00 0.00 42.92 41.26 1ibm s ASP 23 CO 0.00 -0.50 1.74 0.00 -0.17 0.00 0.00 175.17 176.24 1ibm h ALA 24 N 6.86 2.42 0.00 3.66 0.00 -1.82 -0.90 119.26 129.49 1ibm h ALA 24 Ca -0.41 0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.56 1ibm h ALA 24 Cb 1.21 0.07 0.00 0.00 0.00 0.00 0.00 17.79 19.08 1ibm h ALA 24 CO 0.82 -0.88 0.00 0.54 0.00 0.00 0.00 179.25 179.73 1ibm n ARG 25 N -4.60 0.12 -1.85 0.00 1.74 -1.26 -4.87 116.66 105.93 1ibm n ARG 25 Ca 0.28 0.36 -0.31 0.00 -0.77 0.00 0.00 57.85 57.41 1ibm n ARG 25 Cb 1.04 -1.73 0.02 0.00 -1.02 0.00 0.00 32.46 30.76 1ibm n ARG 25 CO 0.00 0.00 0.00 0.50 -1.52 0.00 0.00 177.63 176.61 1ibm s ARG 26 N -3.20 3.42 0.81 5.56 3.52 -0.34 -5.01 118.95 123.70 1ibm s ARG 26 Ca 0.05 0.71 -0.15 0.00 -0.13 0.00 0.00 55.73 56.21 1ibm s ARG 26 Cb 0.09 -2.06 -0.03 0.00 -1.56 0.00 0.00 34.95 31.39 1ibm s ARG 26 CO 0.35 -0.69 0.35 1.63 -0.81 0.00 0.00 175.30 176.12 1ibm n LYS 27 N -2.82 0.08 -0.16 5.12 5.02 -1.26 -4.86 118.16 119.28 1ibm n LYS 27 Ca 0.06 0.07 -0.04 0.00 -2.02 0.00 0.00 58.31 56.38 1ibm n LYS 27 Cb 0.55 -1.73 0.06 0.00 -0.02 0.00 0.00 35.03 33.88 1ibm n LYS 27 CO 0.00 0.00 0.00 -0.09 -0.52 0.00 0.00 177.40 176.79 1ibm h ARG 28 N -0.77 0.39 -0.49 1.97 2.43 -1.95 -2.90 114.38 113.06 1ibm h ARG 28 Ca -0.45 -0.02 -0.23 0.00 -0.81 0.00 0.00 59.98 58.47 1ibm h ARG 28 Cb 1.33 -0.09 -0.14 0.00 -0.42 0.00 0.00 29.97 30.65 1ibm h ARG 28 CO 0.38 0.26 0.09 -0.25 -1.51 0.00 0.00 179.97 178.95 1ibm n ASP 29 N -4.96 3.01 -2.29 -3.80 9.92 -1.26 -4.68 116.55 112.48 1ibm n ASP 29 Ca 0.05 -3.63 0.00 0.00 -0.53 0.00 0.00 54.79 50.67 1ibm n ASP 29 Cb 0.17 -0.67 0.00 0.00 -0.64 0.00 0.00 41.12 39.98 1ibm n ASP 29 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1ibm n GLY 30 N -1.01 0.21 3.56 0.44 0.00 -1.10 -4.94 105.19 102.34 1ibm n GLY 30 Ca 0.38 -1.69 -0.39 0.00 0.00 0.00 0.00 46.02 44.32 1ibm n GLY 30 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1ibm s LYS 31 N 0.77 2.64 0.93 1.61 2.20 -1.26 -4.98 119.74 121.65 1ibm s LYS 31 Ca 0.00 0.84 -0.12 0.00 -0.36 0.00 0.00 55.97 56.33 1ibm s LYS 31 Cb 0.00 -4.39 0.15 0.00 -1.51 0.00 0.00 37.83 32.08 1ibm s LYS 31 CO 0.00 -2.70 1.12 1.52 -0.36 0.00 0.00 175.35 174.93 1ibm s TYR 32 N 9.26 2.39 0.03 4.03 1.13 -1.26 -4.81 117.35 128.11 1ibm s TYR 32 Ca 0.73 0.95 -0.16 0.00 -1.41 0.00 0.00 57.07 57.18 1ibm s TYR 32 Cb -0.15 -3.31 -0.36 0.00 -1.10 0.00 0.00 41.96 37.05 1ibm s TYR 32 CO 0.23 -2.50 0.99 0.82 -2.51 0.00 0.00 175.55 172.59 1ibm h ILE 33 N -1.60 1.28 -1.65 -3.49 5.03 -1.60 -3.48 117.51 112.00 1ibm h ILE 33 Ca -0.52 -2.70 0.15 0.00 -0.12 0.00 0.00 64.86 61.68 1ibm h ILE 33 Cb 1.32 3.05 -0.21 0.00 -3.03 0.00 0.00 36.82 37.95 1ibm h ILE 33 CO 0.60 0.81 0.65 -0.70 -0.68 0.00 0.00 178.15 178.83 1ibm s GLU 34 N -2.60 0.51 -0.05 2.37 2.12 -1.22 -4.97 118.70 114.86 1ibm s GLU 34 Ca -0.09 -0.04 -0.04 0.00 0.36 0.00 0.00 54.97 55.15 1ibm s GLU 34 Cb 0.04 0.24 -0.04 0.00 0.26 0.00 0.00 34.13 34.63 1ibm s GLU 34 CO 0.95 -0.19 0.16 0.21 -0.54 0.00 0.00 175.26 175.85 1ibm s LYS 35 N -1.90 3.43 0.00 4.30 2.20 -1.26 -0.60 119.74 125.91 1ibm s LYS 35 Ca 0.04 -0.25 0.00 0.00 -0.36 0.00 0.00 55.97 55.40 1ibm s LYS 35 Cb -0.01 -3.12 0.00 0.00 -1.51 0.00 0.00 37.83 33.19 1ibm s LYS 35 CO -0.04 0.72 0.13 0.44 -0.36 0.00 0.00 175.35 176.24 1ibm n ILE 36 N 1.36 0.02 0.00 5.43 -5.35 0.14 -4.93 119.36 116.02 1ibm n ILE 36 Ca -0.14 -0.10 0.00 0.00 -0.27 0.00 0.00 62.75 62.24 1ibm n ILE 36 Cb 0.54 1.74 0.00 0.00 -1.74 0.00 0.00 39.64 40.18 1ibm n ILE 36 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1ibm n GLY 37 N -0.01 -0.38 3.18 3.28 0.00 -0.77 -3.83 105.19 106.66 1ibm n GLY 37 Ca 0.00 -0.93 -0.11 0.00 0.00 0.00 0.00 46.02 44.98 1ibm n GLY 37 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 1ibm s TYR 38 N -2.00 1.02 -0.28 1.61 -0.85 -1.15 0.16 117.35 115.86 1ibm s TYR 38 Ca 0.00 -1.28 -0.08 0.00 -0.52 0.00 0.00 57.07 55.19 1ibm s TYR 38 Cb 0.00 -0.54 0.13 0.00 0.38 0.00 0.00 41.96 41.93 1ibm s TYR 38 CO 0.00 -0.54 0.59 -0.47 -1.52 0.00 0.00 175.55 173.61 1ibm s TYR 39 N -4.06 -1.25 -0.48 -3.49 5.04 -0.82 -3.15 117.35 109.15 1ibm s TYR 39 Ca 0.30 2.06 -0.15 0.00 -2.44 0.00 0.00 57.07 56.84 1ibm s TYR 39 Cb 0.07 0.66 0.08 0.00 0.35 0.00 0.00 41.96 43.12 1ibm s TYR 39 CO 0.06 -0.65 0.41 0.34 -1.34 0.00 0.00 175.55 174.36 1ibm s ASP 40 N 2.83 6.14 0.13 4.32 3.68 -1.08 -1.05 116.67 131.64 1ibm s ASP 40 Ca -0.02 -1.40 0.11 0.00 2.13 0.00 0.00 52.55 53.37 1ibm s ASP 40 Cb -0.12 -2.18 0.55 0.00 -1.45 0.00 0.00 42.92 39.72 1ibm s ASP 40 CO -0.18 -0.67 1.34 -0.81 0.13 0.00 0.00 175.17 174.98 1ibm n PRO 41 N 5.20 0.06 -0.43 4.34 -0.04 -1.26 -1.47 135.00 141.40 1ibm n PRO 41 Ca -0.13 0.50 0.07 0.00 -0.04 0.00 0.00 63.50 63.91 1ibm n PRO 41 Cb 0.43 -1.68 0.23 0.00 -0.04 0.00 0.00 33.50 32.44 1ibm n PRO 41 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 1ibm n ARG 42 N -1.81 2.46 -2.76 0.54 1.74 -1.26 -4.98 116.66 110.58 1ibm n ARG 42 Ca 0.00 -2.85 -0.01 0.00 -0.77 0.00 0.00 57.85 54.23 1ibm n ARG 42 Cb 0.06 -1.78 0.00 0.00 -1.02 0.00 0.00 32.46 29.72 1ibm n ARG 42 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 1ibm n LYS 43 N -0.77 -0.23 -0.04 5.56 4.01 -0.54 -4.69 118.16 121.44 1ibm n LYS 43 Ca 0.22 -0.09 0.12 0.00 -0.51 0.00 0.00 58.31 58.05 1ibm n LYS 43 Cb 0.87 0.14 0.43 0.00 -0.51 0.00 0.00 35.03 35.96 1ibm n LYS 43 CO 0.00 0.00 0.00 0.25 -1.11 0.00 0.00 177.40 176.54 1ibm n THR 44 N -0.64 0.11 -3.62 -0.18 -2.24 -1.26 -4.88 114.28 101.58 1ibm n THR 44 Ca -0.01 -0.32 -0.16 0.00 -2.27 0.00 0.00 64.05 61.29 1ibm n THR 44 Cb 0.01 0.50 -0.07 0.00 -2.10 0.00 0.00 70.33 68.67 1ibm n THR 44 CO 0.00 0.00 0.00 0.42 -0.57 0.00 0.00 175.07 174.92 1ibm s THR 45 N -1.89 0.02 0.53 4.28 -4.23 -1.26 -5.03 115.64 108.06 1ibm s THR 45 Ca 0.35 -0.15 0.40 0.00 -1.18 0.00 0.00 61.69 61.11 1ibm s THR 45 Cb 0.19 -0.85 0.61 0.00 1.34 0.00 0.00 72.50 73.79 1ibm s THR 45 CO 0.30 -0.08 1.68 1.55 -0.54 0.00 0.00 174.62 177.53 1ibm h PRO 46 N 3.56 0.04 -3.60 3.99 0.13 -2.02 -3.03 132.00 131.07 1ibm h PRO 46 Ca -0.28 -0.00 -0.79 0.00 -0.87 0.00 0.00 66.00 64.06 1ibm h PRO 46 Cb 1.16 -0.01 -0.28 0.00 0.13 0.00 0.00 31.00 31.99 1ibm h PRO 46 CO 0.36 0.02 0.30 0.34 -0.23 0.00 0.00 178.00 178.80 1ibm s ASP 47 N -4.56 7.03 -0.16 1.44 3.68 -1.26 -4.80 116.67 118.05 1ibm s ASP 47 Ca -0.06 -3.39 0.16 0.00 2.13 0.00 0.00 52.55 51.39 1ibm s ASP 47 Cb 0.26 -2.17 0.34 0.00 -1.45 0.00 0.00 42.92 39.89 1ibm s ASP 47 CO 0.84 -0.34 1.18 -2.67 0.13 0.00 0.00 175.17 174.31 1ibm n TRP 48 N 2.97 0.00 -2.81 -5.34 4.27 -1.15 -4.91 117.44 110.47 1ibm n TRP 48 Ca 0.21 -1.20 0.00 0.00 -3.89 0.00 0.00 57.50 52.63 1ibm n TRP 48 Cb 0.41 -0.19 0.01 0.00 -1.36 0.00 0.00 31.31 30.18 1ibm n TRP 48 CO 0.00 0.00 0.00 -1.17 -2.29 0.00 0.00 177.69 174.23 1ibm s LEU 49 N -3.01 -0.56 0.18 5.67 2.96 -1.26 -2.63 118.68 120.02 1ibm s LEU 49 Ca 0.34 -0.39 -0.02 0.00 -0.22 0.00 0.00 54.13 53.84 1ibm s LEU 49 Cb 0.32 0.72 -0.05 0.00 0.50 0.00 0.00 46.19 47.68 1ibm s LEU 49 CO -0.01 -0.05 0.39 -0.75 -1.32 0.00 0.00 176.35 174.61 1ibm s LYS 50 N 1.66 3.56 0.00 1.98 2.20 -1.19 -4.98 119.74 122.97 1ibm s LYS 50 Ca 0.18 -0.23 0.00 0.00 -0.36 0.00 0.00 55.97 55.56 1ibm s LYS 50 Cb 0.04 -2.84 0.00 0.00 -1.51 0.00 0.00 37.83 33.52 1ibm s LYS 50 CO -0.12 0.42 0.00 0.28 -0.36 0.00 0.00 175.35 175.57 1ibm n VAL 51 N -0.35 0.00 -3.22 4.02 0.31 -1.26 -2.95 118.33 114.89 1ibm n VAL 51 Ca -0.04 0.00 -0.10 0.00 -0.01 0.00 0.00 64.34 64.19 1ibm n VAL 51 Cb 0.53 -0.14 0.04 0.00 -0.91 0.00 0.00 33.84 33.35 1ibm n VAL 51 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 1ibm n ASP 52 N -0.70 -6.98 -0.33 4.52 -0.08 -1.25 -4.40 116.55 107.32 1ibm n ASP 52 Ca 0.00 -0.48 0.12 0.00 -1.51 0.00 0.00 54.79 52.92 1ibm n ASP 52 Cb 0.08 -5.05 0.30 0.00 2.34 0.00 0.00 41.12 38.79 1ibm n ASP 52 CO 0.00 0.00 0.00 -0.37 0.12 0.00 0.00 177.20 176.95 1ibm h VAL 53 N -0.50 0.65 -0.72 5.18 -1.51 -1.89 -1.82 116.25 115.64 1ibm h VAL 53 Ca -0.37 -0.22 0.09 0.00 -1.23 0.00 0.00 66.70 64.97 1ibm h VAL 53 Cb 1.19 -0.04 -0.11 0.00 -2.13 0.00 0.00 31.29 30.20 1ibm h VAL 53 CO 0.39 0.12 -0.48 -0.08 -1.23 0.00 0.00 177.57 176.28 1ibm h GLU 54 N 0.63 -0.16 0.39 5.19 4.57 -1.98 0.30 114.58 123.53 1ibm h GLU 54 Ca 0.55 0.01 -0.02 0.00 -1.18 0.00 0.00 59.36 58.72 1ibm h GLU 54 Cb 0.91 0.04 0.00 0.00 -0.16 0.00 0.00 28.75 29.54 1ibm h GLU 54 CO -0.42 -0.11 -0.19 0.00 -1.18 0.00 0.00 179.01 177.12 1ibm h ARG 55 N -0.17 -0.51 -0.18 1.92 2.47 -1.68 -2.28 114.38 113.95 1ibm h ARG 55 Ca 0.18 0.03 0.02 0.00 -1.26 0.00 0.00 59.98 58.95 1ibm h ARG 55 Cb 0.54 0.12 -0.02 0.00 -1.65 0.00 0.00 29.97 28.95 1ibm h ARG 55 CO -0.78 -0.21 -0.12 0.00 0.56 0.00 0.00 179.97 179.42 1ibm h ALA 56 N -0.34 -0.15 -1.57 0.04 0.00 -0.82 1.94 119.26 118.37 1ibm h ALA 56 Ca -0.05 0.02 0.47 0.00 0.00 0.00 0.00 54.91 55.35 1ibm h ALA 56 Cb 0.53 1.04 -0.09 0.00 0.00 0.00 0.00 17.79 19.27 1ibm h ALA 56 CO 0.09 -0.23 1.09 0.00 0.00 0.00 0.00 179.25 180.20 1ibm h ARG 57 N -0.01 0.04 0.01 0.00 3.08 -0.42 0.61 114.38 117.68 1ibm h ARG 57 Ca 0.03 -0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.08 1ibm h ARG 57 Cb 0.09 -0.01 0.00 0.00 0.08 0.00 0.00 29.97 30.13 1ibm h ARG 57 CO -0.18 0.03 -0.00 -0.92 -1.07 0.00 0.00 179.97 177.83 1ibm h TYR 58 N 0.04 -0.01 -0.34 3.04 5.03 0.36 -1.47 116.97 123.61 1ibm h TYR 58 Ca 0.81 -0.00 0.04 0.00 2.58 0.00 0.00 58.73 62.16 1ibm h TYR 58 Cb 2.99 0.00 -0.04 0.00 1.55 0.00 0.00 36.73 41.24 1ibm h TYR 58 CO -0.00 0.47 0.13 -1.49 -1.32 0.00 0.00 178.16 175.94 1ibm h TRP 59 N -0.49 0.24 -0.29 -3.82 4.06 0.23 0.50 115.95 116.38 1ibm h TRP 59 Ca -0.00 0.02 0.08 0.00 2.06 0.00 0.00 58.89 61.05 1ibm h TRP 59 Cb 0.48 -0.06 -0.01 0.00 -1.00 0.00 0.00 29.16 28.58 1ibm h TRP 59 CO 0.09 0.11 0.27 -0.07 -3.56 0.00 0.00 178.44 175.28 1ibm h LEU 60 N 0.28 0.00 -2.53 -4.49 3.38 -1.21 0.64 115.31 111.38 1ibm h LEU 60 Ca 0.15 0.00 0.01 0.00 0.09 0.00 0.00 57.88 58.13 1ibm h LEU 60 Cb 0.11 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.86 1ibm h LEU 60 CO -0.14 0.00 0.07 -1.28 0.09 0.00 0.00 178.44 177.17 1ibm h SER 61 N 0.00 0.00 -2.06 -0.43 0.87 0.11 -3.29 113.55 108.75 1ibm h SER 61 Ca 0.14 0.00 -0.54 0.00 -1.23 0.00 0.00 61.79 60.16 1ibm h SER 61 Cb 0.68 0.00 -0.40 0.00 -0.44 0.00 0.00 62.40 62.24 1ibm h SER 61 CO -0.00 0.00 -1.02 1.33 -0.53 0.00 0.00 176.83 176.61 1ibm n VAL 62 N -3.56 0.33 -0.91 2.23 0.24 0.22 -4.96 118.33 111.93 1ibm n VAL 62 Ca -0.02 -4.57 0.00 0.00 -2.04 0.00 0.00 64.34 57.72 1ibm n VAL 62 Cb 0.15 -1.29 0.00 0.00 -1.47 0.00 0.00 33.84 31.23 1ibm n VAL 62 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1ibm n GLY 63 N 0.73 0.56 3.70 7.63 0.00 -1.24 -4.97 105.19 111.59 1ibm n GLY 63 Ca 0.25 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.85 1ibm n GLY 63 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ibm s ALA 64 N -2.52 3.66 -0.27 4.61 0.00 -1.13 -4.63 121.76 121.48 1ibm s ALA 64 Ca 0.00 1.14 -0.03 0.00 0.00 0.00 0.00 51.96 53.08 1ibm s ALA 64 Cb 0.00 -3.62 0.03 0.00 0.00 0.00 0.00 23.12 19.53 1ibm s ALA 64 CO 0.00 -0.87 -0.02 -1.14 0.00 0.00 0.00 175.76 173.73 1ibm s GLN 65 N 1.89 2.84 0.20 0.00 2.00 -0.87 -4.57 119.66 121.15 1ibm s GLN 65 Ca 0.68 -0.99 -0.30 0.00 -2.00 0.00 0.00 55.36 52.76 1ibm s GLN 65 Cb -0.38 -3.10 -0.08 0.00 0.80 0.00 0.00 33.01 30.25 1ibm s GLN 65 CO 0.30 -0.44 1.08 -1.25 -0.50 0.00 0.00 175.29 174.49 1ibm s PRO 66 N 1.36 4.63 0.86 1.67 0.04 -1.26 -2.10 135.00 140.19 1ibm s PRO 66 Ca -0.00 1.71 -0.12 0.00 0.04 0.00 0.00 61.00 62.63 1ibm s PRO 66 Cb -0.17 -3.26 0.11 0.00 0.04 0.00 0.00 34.50 31.22 1ibm s PRO 66 CO -0.02 0.15 1.19 0.99 0.04 0.00 0.00 177.00 179.34 1ibm s THR 67 N -0.51 2.00 0.06 1.26 2.01 -0.79 -4.56 115.64 115.10 1ibm s THR 67 Ca 0.47 0.00 -0.22 0.00 0.31 0.00 0.00 61.69 62.26 1ibm s THR 67 Cb -0.29 -2.24 -0.10 0.00 0.01 0.00 0.00 72.50 69.87 1ibm s THR 67 CO 0.36 -0.00 1.34 0.44 -0.69 0.00 0.00 174.62 176.07 1ibm h ASP 68 N -1.33 -0.89 -0.57 3.53 3.32 -1.96 0.54 116.42 119.07 1ibm h ASP 68 Ca -0.45 0.08 0.11 0.00 0.02 0.00 0.00 57.03 56.79 1ibm h ASP 68 Cb 1.29 0.30 -0.11 0.00 0.22 0.00 0.00 39.33 41.03 1ibm h ASP 68 CO 0.44 -0.39 -0.30 0.74 -1.72 0.00 0.00 179.24 178.01 1ibm h THR 69 N -0.57 0.22 -0.18 0.35 2.02 -1.98 0.16 112.91 112.92 1ibm h THR 69 Ca -0.03 0.00 0.05 0.00 0.77 0.00 0.00 66.41 67.20 1ibm h THR 69 Cb 0.52 0.22 -0.07 0.00 -1.74 0.00 0.00 68.15 67.07 1ibm h THR 69 CO -0.08 0.00 -0.39 0.00 0.37 0.00 0.00 175.52 175.42 1ibm h ALA 70 N 1.09 -0.48 -0.93 6.16 0.00 -1.74 0.69 119.26 124.05 1ibm h ALA 70 Ca 0.24 0.02 0.15 0.00 0.00 0.00 0.00 54.91 55.31 1ibm h ALA 70 Cb 0.54 0.74 -0.08 0.00 0.00 0.00 0.00 17.79 18.99 1ibm h ALA 70 CO -0.65 -0.87 0.59 -0.09 0.00 0.00 0.00 179.25 178.23 1ibm h ARG 71 N -0.43 0.74 0.02 0.00 2.43 0.16 0.13 114.38 117.43 1ibm h ARG 71 Ca 0.09 -0.04 -0.00 0.00 -0.81 0.00 0.00 59.98 59.22 1ibm h ARG 71 Cb 0.60 -0.17 -0.00 0.00 -0.42 0.00 0.00 29.97 29.98 1ibm h ARG 71 CO -0.41 0.49 -0.03 -0.09 -1.51 0.00 0.00 179.97 178.41 1ibm h ARG 72 N 0.76 -0.06 -0.73 0.20 2.43 0.16 0.69 114.38 117.82 1ibm h ARG 72 Ca 0.47 0.00 0.16 0.00 -0.81 0.00 0.00 59.98 59.81 1ibm h ARG 72 Cb 0.70 0.01 -0.11 0.00 -0.42 0.00 0.00 29.97 30.16 1ibm h ARG 72 CO -0.24 -0.04 0.17 -0.07 -1.51 0.00 0.00 179.97 178.29 1ibm h LEU 73 N -0.06 0.01 -0.02 3.80 3.38 -0.91 0.13 115.31 121.64 1ibm h LEU 73 Ca -0.00 0.15 0.03 0.00 0.09 0.00 0.00 57.88 58.15 1ibm h LEU 73 Cb 0.05 0.20 -0.05 0.00 0.09 0.00 0.00 40.66 40.95 1ibm h LEU 73 CO -0.01 -0.04 -0.37 -0.07 0.09 0.00 0.00 178.44 178.04 1ibm h LEU 74 N 0.27 -1.12 -0.11 1.67 3.38 -0.30 -2.22 115.31 116.86 1ibm h LEU 74 Ca 0.41 0.14 0.02 0.00 0.09 0.00 0.00 57.88 58.55 1ibm h LEU 74 Cb 0.71 0.45 -0.04 0.00 0.09 0.00 0.00 40.66 41.86 1ibm h LEU 74 CO -0.51 -0.42 -0.37 -0.09 0.09 0.00 0.00 178.44 177.14 1ibm h ARG 75 N -0.52 -0.36 -0.41 1.13 2.43 0.30 -2.36 114.38 114.59 1ibm h ARG 75 Ca 0.06 0.02 0.05 0.00 -0.81 0.00 0.00 59.98 59.31 1ibm h ARG 75 Cb 0.61 0.08 -0.06 0.00 -0.42 0.00 0.00 29.97 30.18 1ibm h ARG 75 CO -0.30 -0.24 -0.19 0.94 -1.51 0.00 0.00 179.97 178.66 1ibm n GLN 76 N -4.48 -0.13 -1.20 0.20 7.27 -0.29 0.21 117.38 118.96 1ibm n GLN 76 Ca -0.04 0.62 -0.22 0.00 0.07 0.00 0.00 57.00 57.43 1ibm n GLN 76 Cb 0.25 -0.92 -0.11 0.00 2.41 0.00 0.00 30.24 31.87 1ibm n GLN 76 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1ibm n ALA 77 N -3.75 6.69 -3.41 1.69 0.00 -0.93 -4.78 120.51 116.03 1ibm n ALA 77 Ca 0.03 -2.53 -0.22 0.00 0.00 0.00 0.00 53.44 50.71 1ibm n ALA 77 Cb 0.14 -2.56 -0.05 0.00 0.00 0.00 0.00 19.45 16.97 1ibm n ALA 77 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1ibm n GLY 78 N 2.46 -0.16 0.21 0.00 0.00 0.57 -4.77 105.19 103.49 1ibm n GLY 78 Ca 0.53 0.07 0.07 0.00 0.00 0.00 0.00 46.02 46.69 1ibm n GLY 78 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1ibm h VAL 79 N -0.57 0.84 0.00 1.61 2.07 -1.11 -3.33 116.25 115.76 1ibm h VAL 79 Ca -0.37 -1.25 -0.09 0.00 0.82 0.00 0.00 66.70 65.81 1ibm h VAL 79 Cb 0.82 1.76 -0.02 0.00 -1.52 0.00 0.00 31.29 32.33 1ibm h VAL 79 CO 0.48 0.30 -1.47 0.49 0.02 0.00 0.00 177.57 177.39 1ibm n PHE 80 N -3.62 0.00 -1.55 1.57 3.01 -1.26 -4.83 117.46 110.77 1ibm n PHE 80 Ca -0.01 0.00 -0.61 0.00 1.01 0.00 0.00 57.45 57.85 1ibm n PHE 80 Cb 0.43 -0.31 -0.09 0.00 -0.01 0.00 0.00 39.48 39.50 1ibm n PHE 80 CO 0.00 0.00 0.00 -2.13 1.01 0.00 0.00 176.76 175.64 1ibm n ARG 81 N -2.12 0.00 -0.03 -1.08 0.63 -1.25 -4.90 116.66 107.91 1ibm n ARG 81 Ca -0.09 0.00 -0.03 0.00 -0.92 0.00 0.00 57.85 56.82 1ibm n ARG 81 Cb 0.57 -1.37 -0.01 0.00 0.45 0.00 0.00 32.46 32.10 1ibm n ARG 81 CO 0.00 0.00 0.00 1.04 -2.51 0.00 0.00 177.63 176.16 1ibm n GLN 82 N 3.19 0.17 -0.03 -0.14 6.02 -1.26 -5.08 117.38 120.25 1ibm n GLN 82 Ca 0.26 0.13 0.00 0.00 -0.01 0.00 0.00 57.00 57.38 1ibm n GLN 82 Cb -0.03 -0.87 0.00 0.00 1.02 0.00 0.00 30.24 30.37 1ibm n GLN 82 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 177.06 176.44