#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s1i s HIS 5 N 0.00 2.88 -3.99 1.43 3.76 -1.26 -4.74 115.29 113.37 1s1i s HIS 5 Ca 0.00 1.54 0.00 0.00 -0.15 0.00 0.00 55.06 56.45 1s1i s HIS 5 Cb 0.00 -3.37 0.00 0.00 1.11 0.00 0.00 32.58 30.32 1s1i s HIS 5 CO 0.00 -1.49 0.00 0.41 -0.85 0.00 0.00 174.74 172.81 1s1i n GLY 6 N 0.44 -2.10 0.14 -2.22 0.00 -1.26 -4.97 105.19 95.22 1s1i n GLY 6 Ca 0.07 -1.22 -0.10 0.00 0.00 0.00 0.00 46.02 44.77 1s1i n GLY 6 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 173.32 172.35 1s1i h TYR 7 N 0.00 0.38 -1.55 1.61 0.05 -2.03 -3.09 116.97 112.35 1s1i h TYR 7 Ca 0.00 -0.04 -0.72 0.00 0.05 0.00 0.00 58.73 58.02 1s1i h TYR 7 Cb 0.00 -0.11 -0.14 0.00 1.01 0.00 0.00 36.73 37.49 1s1i h TYR 7 CO 0.00 0.43 1.80 0.54 -1.05 0.00 0.00 178.16 179.88 1s1i n ARG 8 N -4.77 3.31 -0.02 4.88 1.74 -1.26 -4.79 116.66 115.76 1s1i n ARG 8 Ca -0.03 -3.56 0.00 0.00 -0.77 0.00 0.00 57.85 53.49 1s1i n ARG 8 Cb 0.15 -3.18 0.00 0.00 -1.02 0.00 0.00 32.46 28.40 1s1i n ARG 8 CO 0.00 0.00 0.00 -1.13 -1.52 0.00 0.00 177.63 174.98 1s1i n SER 9 N 6.32 0.00 -4.63 0.55 3.41 -1.17 -4.87 113.62 113.23 1s1i n SER 9 Ca 0.42 -0.03 -0.43 0.00 -0.26 0.00 0.00 58.87 58.57 1s1i n SER 9 Cb 0.43 0.00 -0.03 0.00 -0.26 0.00 0.00 64.21 64.35 1s1i n SER 9 CO 0.00 0.00 0.00 -0.13 -0.16 0.00 0.00 175.04 174.75 1s1i s ARG 10 N 1.49 3.63 0.00 4.33 0.52 -1.26 -4.61 118.95 123.05 1s1i s ARG 10 Ca 0.00 2.25 0.00 0.00 -0.52 0.00 0.00 55.73 57.46 1s1i s ARG 10 Cb 0.00 -4.25 0.00 0.00 0.52 0.00 0.00 34.95 31.22 1s1i s ARG 10 CO 0.00 -1.53 0.00 -2.37 0.02 0.00 0.00 175.30 171.42 1s1i n THR 11 N 6.66 0.00 0.00 0.02 5.66 -1.26 -5.05 114.28 120.32 1s1i n THR 11 Ca 0.24 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.24 1s1i n THR 11 Cb 0.43 -0.53 0.00 0.00 -1.55 0.00 0.00 70.33 68.68 1s1i n THR 11 CO 0.00 0.00 0.00 0.54 -3.05 0.00 0.00 175.07 172.56 1s1i n ARG 12 N -2.23 0.00 0.00 1.09 5.12 -1.26 -3.44 116.66 115.94 1s1i n ARG 12 Ca 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.92 1s1i n ARG 12 Cb 0.00 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.30 1s1i n ARG 12 CO 0.00 0.00 0.00 0.66 -1.93 0.00 0.00 177.63 176.36 1s1i n TYR 13 N 0.00 0.00 -0.17 -1.55 4.01 -1.26 -4.36 117.16 113.83 1s1i n TYR 13 Ca 0.00 0.00 -0.08 0.00 -0.16 0.00 0.00 57.90 57.66 1s1i n TYR 13 Cb 0.00 0.00 0.01 0.00 -0.31 0.00 0.00 39.34 39.04 1s1i n TYR 13 CO 0.00 0.00 0.00 1.98 -0.46 0.00 0.00 176.86 178.38 1s1i h MET 14 N 0.00 0.70 -0.11 -0.72 4.05 -1.98 -2.12 114.93 114.75 1s1i h MET 14 Ca 0.00 -0.09 -0.19 0.00 -0.28 0.00 0.00 59.70 59.13 1s1i h MET 14 Cb 0.84 -0.13 0.01 0.00 -0.80 0.00 0.00 31.60 31.52 1s1i h MET 14 CO 0.00 0.57 -0.68 0.35 0.23 0.00 0.00 176.91 177.38 1s1i h PHE 15 N 0.65 0.90 -3.92 1.39 3.57 -1.85 -3.47 116.94 114.21 1s1i h PHE 15 Ca 0.17 -0.41 -0.49 0.00 3.53 0.00 0.00 57.97 60.77 1s1i h PHE 15 Cb 0.09 -0.13 0.03 0.00 2.79 0.00 0.00 35.95 38.72 1s1i h PHE 15 CO -0.01 1.22 0.45 -1.14 -2.23 0.00 0.00 178.31 176.60 1s1i s GLN 16 N -3.66 4.23 -0.05 1.11 0.74 -0.80 -4.11 119.66 117.12 1s1i s GLN 16 Ca -0.11 1.65 0.06 0.00 0.05 0.00 0.00 55.36 57.01 1s1i s GLN 16 Cb 0.07 -2.71 -0.01 0.00 1.10 0.00 0.00 33.01 31.46 1s1i s GLN 16 CO 0.87 -0.11 -0.23 0.50 -0.55 0.00 0.00 175.29 175.77 1s1i s ARG 17 N -2.23 2.26 0.00 1.67 6.06 -1.26 -4.85 118.95 120.60 1s1i s ARG 17 Ca 0.55 -0.81 0.00 0.00 -2.50 0.00 0.00 55.73 52.96 1s1i s ARG 17 Cb -0.26 -1.95 0.00 0.00 0.06 0.00 0.00 34.95 32.80 1s1i s ARG 17 CO 0.33 0.36 0.00 -0.25 -2.50 0.00 0.00 175.30 173.24 1s1i n ASP 18 N 2.95 0.00 0.03 -2.12 8.00 -1.25 -4.84 116.55 119.32 1s1i n ASP 18 Ca -0.17 0.00 -0.09 0.00 0.71 0.00 0.00 54.79 55.24 1s1i n ASP 18 Cb 0.52 0.00 -0.06 0.00 -0.02 0.00 0.00 41.12 41.57 1s1i n ASP 18 CO 0.00 0.00 0.00 0.15 -0.39 0.00 0.00 177.20 176.96 1s1i h PHE 19 N 0.00 -0.89 -0.15 1.24 3.57 -2.00 -3.00 116.94 115.71 1s1i h PHE 19 Ca 0.00 0.03 -0.04 0.00 3.53 0.00 0.00 57.97 61.49 1s1i h PHE 19 Cb 0.00 0.39 -0.00 0.00 2.79 0.00 0.00 35.95 39.13 1s1i h PHE 19 CO 0.00 -0.32 -0.07 0.07 -2.23 0.00 0.00 178.31 175.76 1s1i h ARG 20 N -0.38 0.31 -4.03 1.11 -0.00 -2.07 -3.33 114.38 106.00 1s1i h ARG 20 Ca 0.01 -0.14 -0.77 0.00 -0.00 0.00 0.00 59.98 59.09 1s1i h ARG 20 Cb 0.41 -0.01 -0.24 0.00 -0.00 0.00 0.00 29.97 30.12 1s1i h ARG 20 CO -0.21 0.63 -0.10 0.15 -0.00 0.00 0.00 179.97 180.45 1s1i s LYS 21 N -4.57 3.19 0.25 0.08 1.02 -1.14 -4.94 119.74 113.64 1s1i s LYS 21 Ca -0.14 -1.94 0.01 0.00 0.02 0.00 0.00 55.97 53.92 1s1i s LYS 21 Cb 0.05 -4.35 -0.04 0.00 -0.52 0.00 0.00 37.83 32.97 1s1i s LYS 21 CO 0.73 -1.33 0.12 -3.38 -0.92 0.00 0.00 175.35 170.58 1s1i s HIS 22 N 1.18 1.44 0.00 3.18 -3.43 -1.21 -3.90 115.29 112.56 1s1i s HIS 22 Ca 0.08 -1.29 0.00 0.00 -0.80 0.00 0.00 55.06 53.05 1s1i s HIS 22 Cb -0.23 -0.79 0.00 0.00 -1.43 0.00 0.00 32.58 30.13 1s1i s HIS 22 CO -0.01 -0.48 0.00 0.41 -2.00 0.00 0.00 174.74 172.67 1s1i n GLY 23 N -0.43 -1.55 3.80 -1.38 0.00 -1.26 -4.84 105.19 99.53 1s1i n GLY 23 Ca 0.01 -1.32 -0.31 0.00 0.00 0.00 0.00 46.02 44.40 1s1i n GLY 23 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s1i s ALA 24 N -1.05 2.52 0.40 4.61 0.00 -1.26 -4.71 121.76 122.27 1s1i s ALA 24 Ca 0.00 0.21 0.07 0.00 0.00 0.00 0.00 51.96 52.25 1s1i s ALA 24 Cb 0.00 -3.22 -0.05 0.00 0.00 0.00 0.00 23.12 19.84 1s1i s ALA 24 CO 0.00 -1.37 0.18 0.14 0.00 0.00 0.00 175.76 174.70 1s1i s VAL 25 N -2.89 2.38 0.48 0.00 -7.23 -1.26 -5.10 120.40 106.78 1s1i s VAL 25 Ca 0.60 -1.70 -0.23 0.00 -1.81 0.00 0.00 61.98 58.85 1s1i s VAL 25 Cb -0.16 -2.99 -0.07 0.00 0.56 0.00 0.00 36.38 33.73 1s1i s VAL 25 CO 0.53 -0.02 1.22 -1.00 -0.31 0.00 0.00 175.10 175.51 1s1i s HIS 26 N -2.58 2.74 0.31 2.82 3.76 -1.26 -4.92 115.29 116.16 1s1i s HIS 26 Ca 0.41 1.49 0.07 0.00 -0.15 0.00 0.00 55.06 56.89 1s1i s HIS 26 Cb 0.03 -3.49 0.53 0.00 1.11 0.00 0.00 32.58 30.76 1s1i s HIS 26 CO 0.23 -1.85 1.75 -0.07 -0.85 0.00 0.00 174.74 173.94 1s1i h LEU 27 N 1.95 0.23 -0.59 0.89 4.07 -1.99 -3.30 115.31 116.57 1s1i h LEU 27 Ca -0.50 -0.09 0.10 0.00 0.08 0.00 0.00 57.88 57.48 1s1i h LEU 27 Cb 1.26 -0.06 -0.08 0.00 1.08 0.00 0.00 40.66 42.86 1s1i h LEU 27 CO 0.60 0.58 0.16 0.77 -1.08 0.00 0.00 178.44 179.47 1s1i h SER 28 N 0.20 0.09 -0.21 -0.43 4.64 -1.99 0.13 113.55 115.98 1s1i h SER 28 Ca 0.02 0.10 -0.00 0.00 -0.47 0.00 0.00 61.79 61.44 1s1i h SER 28 Cb 0.73 0.11 -0.01 0.00 -0.31 0.00 0.00 62.40 62.92 1s1i h SER 28 CO 0.06 0.06 0.13 0.71 -0.87 0.00 0.00 176.83 176.91 1s1i h THR 29 N 0.31 1.08 -3.04 2.95 1.35 -1.91 -2.68 112.91 110.97 1s1i h THR 29 Ca 0.30 -0.18 -0.76 0.00 -0.55 0.00 0.00 66.41 65.23 1s1i h THR 29 Cb 0.42 0.82 -0.23 0.00 -1.73 0.00 0.00 68.15 67.44 1s1i h THR 29 CO -0.36 0.07 0.65 -0.72 -0.25 0.00 0.00 175.52 174.92 1s1i s TYR 30 N -6.04 3.68 0.00 4.73 -0.85 0.03 -2.82 117.35 116.08 1s1i s TYR 30 Ca -0.13 -2.06 0.00 0.00 -0.52 0.00 0.00 57.07 54.36 1s1i s TYR 30 Cb 0.08 -4.05 0.00 0.00 0.38 0.00 0.00 41.96 38.37 1s1i s TYR 30 CO 0.70 -1.19 0.00 -0.11 -1.52 0.00 0.00 175.55 173.42 1s1i n LEU 31 N 4.64 0.00 -4.76 -3.49 -0.00 -1.15 -4.84 117.00 107.40 1s1i n LEU 31 Ca 0.24 0.00 -0.39 0.00 -0.00 0.00 0.00 56.01 55.86 1s1i n LEU 31 Cb 0.45 0.00 0.01 0.00 -0.00 0.00 0.00 43.42 43.88 1s1i n LEU 31 CO 0.47 0.00 0.98 -0.75 -0.00 0.00 0.00 177.39 178.10 1s1i s LYS 32 N 0.00 3.71 0.13 1.96 2.20 -1.02 -5.00 119.74 121.71 1s1i s LYS 32 Ca 0.00 2.21 0.10 0.00 -0.36 0.00 0.00 55.97 57.92 1s1i s LYS 32 Cb 0.00 -2.60 -0.04 0.00 -1.51 0.00 0.00 37.83 33.68 1s1i s LYS 32 CO 0.00 -0.72 -0.21 0.08 -0.36 0.00 0.00 175.35 174.13 1s1i s VAL 33 N -1.28 2.62 0.11 4.02 1.01 -1.26 -4.78 120.40 120.84 1s1i s VAL 33 Ca 0.61 -1.62 0.07 0.00 0.00 0.00 0.00 61.98 61.05 1s1i s VAL 33 Cb -0.39 -2.19 -0.04 0.00 0.00 0.00 0.00 36.38 33.76 1s1i s VAL 33 CO 0.49 0.08 -0.18 -0.31 0.00 0.00 0.00 175.10 175.19 1s1i s TYR 34 N -1.14 1.62 -0.04 5.22 2.02 -1.26 -5.14 117.35 118.63 1s1i s TYR 34 Ca 0.17 -0.45 0.03 0.00 -0.37 0.00 0.00 57.07 56.44 1s1i s TYR 34 Cb -0.10 -0.87 0.01 0.00 -0.40 0.00 0.00 41.96 40.59 1s1i s TYR 34 CO 0.09 0.19 -0.10 -1.59 -1.57 0.00 0.00 175.55 172.56 1s1i s LYS 35 N -2.11 1.16 1.16 -0.62 0.00 -1.26 -5.06 119.74 113.01 1s1i s LYS 35 Ca 0.06 -0.34 0.00 0.00 0.00 0.00 0.00 55.97 55.70 1s1i s LYS 35 Cb -0.09 -1.05 0.00 0.00 0.00 0.00 0.00 37.83 36.70 1s1i s LYS 35 CO 0.04 0.10 0.00 1.55 0.00 0.00 0.00 175.35 177.04 1s1i n VAL 36 N 3.42 0.00 -1.52 1.79 3.14 -1.26 -4.22 118.33 119.68 1s1i n VAL 36 Ca -0.20 0.00 -0.39 0.00 -2.96 0.00 0.00 64.34 60.79 1s1i n VAL 36 Cb 0.53 0.00 -0.08 0.00 -1.06 0.00 0.00 33.84 33.23 1s1i n VAL 36 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1s1i n GLY 37 N 0.00 -0.03 2.82 7.55 0.00 -1.20 -4.40 105.19 109.92 1s1i n GLY 37 Ca 0.00 0.87 -0.18 0.00 0.00 0.00 0.00 46.02 46.71 1s1i n GLY 37 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1s1i s ASP 38 N 10.58 0.62 -0.03 1.61 1.01 -1.26 -4.95 116.67 124.26 1s1i s ASP 38 Ca 1.13 -0.04 -0.29 0.00 0.71 0.00 0.00 52.55 54.06 1s1i s ASP 38 Cb -0.64 -0.27 -0.03 0.00 1.01 0.00 0.00 42.92 43.00 1s1i s ASP 38 CO 0.37 -0.11 0.97 0.27 0.21 0.00 0.00 175.17 176.88 1s1i s ILE 39 N 1.13 4.86 0.00 0.77 -0.00 -1.26 -2.38 121.20 124.32 1s1i s ILE 39 Ca -0.08 2.02 0.04 0.00 -0.00 0.00 0.00 60.65 62.63 1s1i s ILE 39 Cb -0.13 -4.30 -0.01 0.00 -0.00 0.00 0.00 42.46 38.01 1s1i s ILE 39 CO -0.02 0.12 -0.13 -0.69 -0.00 0.00 0.00 174.94 174.22 1s1i s VAL 40 N 1.27 1.04 0.66 8.37 1.01 -0.97 -3.56 120.40 128.21 1s1i s VAL 40 Ca 0.50 -0.67 -0.09 0.00 0.00 0.00 0.00 61.98 61.72 1s1i s VAL 40 Cb -0.20 -0.89 0.01 0.00 0.00 0.00 0.00 36.38 35.30 1s1i s VAL 40 CO 0.25 0.21 1.02 1.51 0.00 0.00 0.00 175.10 178.09 1s1i s ASP 41 N -0.52 5.51 0.05 3.32 -4.77 -1.21 -1.95 116.67 117.10 1s1i s ASP 41 Ca 0.04 0.97 0.07 0.00 -3.30 0.00 0.00 52.55 50.32 1s1i s ASP 41 Cb -0.06 -1.84 -0.03 0.00 -1.09 0.00 0.00 42.92 39.90 1s1i s ASP 41 CO -0.00 -1.23 -0.19 -0.51 0.70 0.00 0.00 175.17 173.94 1s1i s ILE 42 N -3.21 1.54 0.26 2.11 1.10 -1.11 -4.44 121.20 117.44 1s1i s ILE 42 Ca 0.56 -1.18 -0.20 0.00 -0.51 0.00 0.00 60.65 59.33 1s1i s ILE 42 Cb -0.11 -1.36 0.07 0.00 0.15 0.00 0.00 42.46 41.22 1s1i s ILE 42 CO 0.49 0.14 0.96 -0.54 -2.11 0.00 0.00 174.94 173.88 1s1i s LYS 43 N -1.23 1.65 -0.16 3.50 1.02 -1.26 0.81 119.74 124.06 1s1i s LYS 43 Ca 0.06 -1.08 0.00 0.00 0.02 0.00 0.00 55.97 54.97 1s1i s LYS 43 Cb -0.09 0.45 0.03 0.00 -0.52 0.00 0.00 37.83 37.71 1s1i s LYS 43 CO 0.02 -0.78 -0.09 0.00 -0.92 0.00 0.00 175.35 173.58 1s1i s ALA 44 N -2.08 1.71 0.27 5.17 0.00 -1.26 -4.70 121.76 120.87 1s1i s ALA 44 Ca 0.21 -0.91 -0.30 0.00 0.00 0.00 0.00 51.96 50.96 1s1i s ALA 44 Cb -0.04 -1.12 -0.09 0.00 0.00 0.00 0.00 23.12 21.87 1s1i s ALA 44 CO 0.08 -0.63 1.06 0.54 0.00 0.00 0.00 175.76 176.81 1s1i s ASN 45 N 1.54 7.35 1.11 0.00 6.03 -1.26 -4.91 114.94 124.80 1s1i s ASN 45 Ca 0.02 2.20 -0.13 0.00 -1.03 0.00 0.00 52.86 53.92 1s1i s ASN 45 Cb -0.14 -2.62 0.19 0.00 -3.03 0.00 0.00 41.25 35.64 1s1i s ASN 45 CO -0.09 -0.08 0.81 0.61 -2.03 0.00 0.00 177.10 176.33 1s1i n GLY 46 N 1.25 -2.20 2.34 0.45 0.00 -1.26 -3.68 105.19 102.09 1s1i n GLY 46 Ca -0.01 -1.56 -0.15 0.00 0.00 0.00 0.00 46.02 44.29 1s1i n GLY 46 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1s1i n SER 47 N -4.03 -4.70 -4.32 1.61 7.64 -1.26 -4.95 113.62 103.61 1s1i n SER 47 Ca 0.11 0.10 -0.20 0.00 1.01 0.00 0.00 58.87 59.89 1s1i n SER 47 Cb 0.40 -3.76 -0.11 0.00 -1.01 0.00 0.00 64.21 59.74 1s1i n SER 47 CO 0.00 0.00 0.00 0.27 -3.01 0.00 0.00 175.04 172.30 1s1i s ILE 48 N -2.71 1.70 -0.00 0.44 -0.00 -1.24 -4.55 121.20 114.84 1s1i s ILE 48 Ca 0.00 -1.95 0.00 0.00 -0.00 0.00 0.00 60.65 58.71 1s1i s ILE 48 Cb 0.00 -1.83 0.00 0.00 -0.00 0.00 0.00 42.46 40.63 1s1i s ILE 48 CO 0.00 -0.40 0.65 0.00 -0.00 0.00 0.00 174.94 175.19 1s1i n GLN 49 N 0.18 0.13 -3.78 0.37 3.00 -1.26 -5.09 117.38 110.93 1s1i n GLN 49 Ca -0.12 -0.69 -0.10 0.00 -0.01 0.00 0.00 57.00 56.08 1s1i n GLN 49 Cb 0.58 -0.53 -0.05 0.00 0.00 0.00 0.00 30.24 30.23 1s1i n GLN 49 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.06 177.21 1s1i s LYS 50 N -0.08 1.19 -1.08 -1.09 -0.14 -1.26 -4.87 119.74 112.42 1s1i s LYS 50 Ca 0.00 -0.92 -0.03 0.00 -1.36 0.00 0.00 55.97 53.67 1s1i s LYS 50 Cb 0.00 0.45 0.00 0.00 -1.68 0.00 0.00 37.83 36.61 1s1i s LYS 50 CO 0.00 -0.47 0.34 0.41 -0.76 0.00 0.00 175.35 174.87 1s1i n GLY 51 N -0.25 -0.14 3.76 -3.33 0.00 -1.26 -4.84 105.19 99.12 1s1i n GLY 51 Ca -0.11 -0.19 -0.36 0.00 0.00 0.00 0.00 46.02 45.36 1s1i n GLY 51 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 1s1i s MET 52 N -5.21 3.15 0.28 1.61 0.00 -1.26 -2.44 119.30 115.43 1s1i s MET 52 Ca 0.17 -0.31 -0.03 0.00 0.00 0.00 0.00 55.69 55.52 1s1i s MET 52 Cb -0.07 -2.94 0.06 0.00 0.00 0.00 0.00 34.83 31.88 1s1i s MET 52 CO 0.21 0.73 0.38 -2.30 0.00 0.00 0.00 175.02 174.04 1s1i n PRO 53 N 2.05 -0.10 0.00 4.11 -0.02 -1.26 -4.92 135.00 134.85 1s1i n PRO 53 Ca -0.19 -0.74 0.00 0.00 -2.02 0.00 0.00 63.50 60.55 1s1i n PRO 53 Cb 0.54 -0.35 0.00 0.00 -0.02 0.00 0.00 33.50 33.67 1s1i n PRO 53 CO 0.00 0.00 0.00 -2.39 1.98 0.00 0.00 175.50 175.09 1s1i n HIS 54 N -2.30 -0.02 0.00 6.00 -0.00 -1.26 -5.02 115.22 112.62 1s1i n HIS 54 Ca 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.77 1s1i n HIS 54 Cb 0.19 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.18 1s1i n HIS 54 CO 0.00 0.00 0.00 1.63 -0.00 0.00 0.00 176.34 177.97 1s1i n LYS 55 N 0.00 0.00 -2.07 -1.40 4.01 -1.26 -4.90 118.16 112.53 1s1i n LYS 55 Ca 0.00 0.00 -0.39 0.00 -0.51 0.00 0.00 58.31 57.41 1s1i n LYS 55 Cb 0.00 -0.64 -0.00 0.00 -0.51 0.00 0.00 35.03 33.88 1s1i n LYS 55 CO 0.00 0.00 0.00 -0.06 -1.11 0.00 0.00 177.40 176.23 1s1i s PHE 56 N -1.99 2.82 -0.24 2.13 0.08 -1.26 -3.47 117.98 116.05 1s1i s PHE 56 Ca 0.00 1.43 -0.05 0.00 0.12 0.00 0.00 56.93 58.43 1s1i s PHE 56 Cb 0.00 -3.64 0.02 0.00 -0.57 0.00 0.00 43.02 38.83 1s1i s PHE 56 CO 0.00 -2.02 0.10 0.66 -0.10 0.00 0.00 175.22 173.86 1s1i n TYR 57 N 0.04 -3.92 -3.55 0.36 4.02 -1.26 -5.07 117.16 107.78 1s1i n TYR 57 Ca 0.04 1.98 0.01 0.00 -0.01 0.00 0.00 57.90 59.92 1s1i n TYR 57 Cb 0.44 -3.81 -0.06 0.00 -0.02 0.00 0.00 39.34 35.90 1s1i n TYR 57 CO 0.00 0.00 0.00 -1.14 -1.01 0.00 0.00 176.86 174.71 1s1i s GLN 58 N -1.17 0.21 0.00 -0.72 -0.44 -1.23 -4.54 119.66 111.77 1s1i s GLN 58 Ca -0.11 0.39 0.00 0.00 -2.50 0.00 0.00 55.36 53.14 1s1i s GLN 58 Cb 0.01 0.11 0.00 0.00 -1.64 0.00 0.00 33.01 31.48 1s1i s GLN 58 CO 0.73 -0.05 0.00 0.41 0.50 0.00 0.00 175.29 176.88 1s1i n GLY 59 N 3.79 2.13 3.83 2.59 0.00 0.24 -4.91 105.19 112.86 1s1i n GLY 59 Ca -0.15 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.59 1s1i n GLY 59 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1s1i s LYS 60 N -0.21 3.05 0.51 1.61 1.02 -1.26 -4.63 119.74 119.83 1s1i s LYS 60 Ca 0.00 -0.73 -0.13 0.00 0.02 0.00 0.00 55.97 55.13 1s1i s LYS 60 Cb 0.00 -2.76 -0.06 0.00 -0.52 0.00 0.00 37.83 34.48 1s1i s LYS 60 CO 0.00 0.52 0.93 -0.08 -0.92 0.00 0.00 175.35 175.80 1s1i s THR 61 N -1.63 4.67 0.25 2.17 -1.32 -1.26 -2.77 115.64 115.75 1s1i s THR 61 Ca 0.32 0.89 -0.06 0.00 -1.21 0.00 0.00 61.69 61.63 1s1i s THR 61 Cb -0.11 -3.77 -0.02 0.00 -1.51 0.00 0.00 72.50 67.09 1s1i s THR 61 CO 0.24 -0.78 0.34 -0.83 -2.21 0.00 0.00 174.62 171.39 1s1i s GLY 62 N -3.47 1.07 -0.13 6.08 0.00 -0.82 -4.06 107.32 105.98 1s1i s GLY 62 Ca 0.55 -1.31 -0.04 0.00 0.00 0.00 0.00 44.72 43.92 1s1i s GLY 62 CO 0.38 -0.99 -0.00 -1.34 0.00 0.00 0.00 173.10 171.15 1s1i s VAL 63 N -3.91 4.24 0.50 1.40 -7.23 -1.25 -2.30 120.40 111.85 1s1i s VAL 63 Ca 0.30 -0.25 -0.21 0.00 -1.81 0.00 0.00 61.98 60.02 1s1i s VAL 63 Cb 0.02 -2.84 -0.07 0.00 0.56 0.00 0.00 36.38 34.05 1s1i s VAL 63 CO 0.12 0.53 1.12 0.54 -0.31 0.00 0.00 175.10 177.10 1s1i s VAL 64 N -0.13 3.28 0.00 1.32 0.11 -1.00 -4.44 120.40 119.54 1s1i s VAL 64 Ca 0.04 0.85 0.00 0.00 -2.93 0.00 0.00 61.98 59.94 1s1i s VAL 64 Cb -0.13 -3.37 0.00 0.00 -1.53 0.00 0.00 36.38 31.35 1s1i s VAL 64 CO 0.02 -0.12 0.00 -1.22 -3.33 0.00 0.00 175.10 170.45 1s1i n TYR 65 N -0.97 0.00 -0.80 1.54 4.02 0.22 -3.22 117.16 117.96 1s1i n TYR 65 Ca 0.10 0.00 -0.32 0.00 -0.01 0.00 0.00 57.90 57.67 1s1i n TYR 65 Cb 0.50 0.00 0.16 0.00 -0.02 0.00 0.00 39.34 39.98 1s1i n TYR 65 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 176.86 175.94 1s1i n ASN 66 N -1.88 0.48 -4.82 7.72 3.02 -1.26 -3.92 115.26 114.60 1s1i n ASN 66 Ca 0.00 0.47 -0.37 0.00 -0.03 0.00 0.00 54.58 54.64 1s1i n ASN 66 Cb 0.00 -1.48 -0.06 0.00 -0.61 0.00 0.00 39.78 37.63 1s1i n ASN 66 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 1s1i s VAL 67 N -2.49 4.78 -0.08 2.41 0.11 -1.26 -1.85 120.40 122.02 1s1i s VAL 67 Ca 0.69 1.07 0.03 0.00 -2.93 0.00 0.00 61.98 60.83 1s1i s VAL 67 Cb -0.25 -3.83 0.01 0.00 -1.53 0.00 0.00 36.38 30.78 1s1i s VAL 67 CO 0.56 0.42 -0.17 0.28 -3.33 0.00 0.00 175.10 172.87 1s1i s THR 68 N -1.26 1.51 0.00 5.04 -1.32 -1.03 -4.83 115.64 113.76 1s1i s THR 68 Ca 0.33 -0.69 0.00 0.00 -1.21 0.00 0.00 61.69 60.12 1s1i s THR 68 Cb -0.18 -1.35 0.00 0.00 -1.51 0.00 0.00 72.50 69.47 1s1i s THR 68 CO 0.19 0.44 0.00 0.29 -2.21 0.00 0.00 174.62 173.33 1s1i n LYS 69 N 3.78 0.00 -2.64 7.08 5.02 -1.26 -2.97 118.16 127.16 1s1i n LYS 69 Ca -0.21 0.00 -0.42 0.00 -2.02 0.00 0.00 58.31 55.66 1s1i n LYS 69 Cb 0.52 0.00 -0.02 0.00 -0.02 0.00 0.00 35.03 35.51 1s1i n LYS 69 CO 0.00 0.00 0.00 -1.12 -0.52 0.00 0.00 177.40 175.76 1s1i s SER 70 N -4.00 6.64 0.00 4.39 0.01 -1.26 -4.72 113.70 114.76 1s1i s SER 70 Ca 0.00 -1.89 0.00 0.00 1.31 0.00 0.00 55.95 55.37 1s1i s SER 70 Cb 0.00 -2.54 0.00 0.00 0.21 0.00 0.00 66.02 63.69 1s1i s SER 70 CO 0.00 -1.31 0.00 -1.54 0.41 0.00 0.00 173.24 170.80 1s1i n SER 71 N 8.23 0.00 -4.42 2.44 3.41 -1.16 -4.95 113.62 117.17 1s1i n SER 71 Ca 0.36 0.00 -0.33 0.00 -0.26 0.00 0.00 58.87 58.64 1s1i n SER 71 Cb 0.49 0.00 -0.14 0.00 -0.26 0.00 0.00 64.21 64.30 1s1i n SER 71 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 1s1i s VAL 72 N -2.00 3.04 0.07 -3.33 0.11 0.14 -2.46 120.40 115.96 1s1i s VAL 72 Ca 0.00 -0.70 -0.31 0.00 -2.93 0.00 0.00 61.98 58.04 1s1i s VAL 72 Cb 0.00 -2.23 -0.07 0.00 -1.53 0.00 0.00 36.38 32.55 1s1i s VAL 72 CO 0.00 0.56 1.50 -0.83 -3.33 0.00 0.00 175.10 173.00 1s1i s GLY 73 N -0.22 1.76 0.00 6.54 0.00 -0.77 -2.70 107.32 111.93 1s1i s GLY 73 Ca 0.01 1.10 0.00 0.00 0.00 0.00 0.00 44.72 45.82 1s1i s GLY 73 CO 0.03 2.60 0.00 -0.62 0.00 0.00 0.00 173.10 175.11 1s1i n VAL 74 N 4.43 0.00 -1.07 1.40 0.31 -1.26 -0.61 118.33 121.53 1s1i n VAL 74 Ca 0.14 0.00 0.14 0.00 -0.01 0.00 0.00 64.34 64.61 1s1i n VAL 74 Cb 0.42 0.00 -0.04 0.00 -0.91 0.00 0.00 33.84 33.31 1s1i n VAL 74 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1s1i n ILE 75 N 0.00 0.00 -2.28 2.52 0.13 -1.26 -2.95 119.36 115.51 1s1i n ILE 75 Ca 0.00 0.02 -0.40 0.00 -1.10 0.00 0.00 62.75 61.26 1s1i n ILE 75 Cb 0.00 -0.38 -0.03 0.00 -0.84 0.00 0.00 39.64 38.39 1s1i n ILE 75 CO 0.00 0.00 0.00 -0.51 2.80 0.00 0.00 176.55 178.84 1s1i s ILE 76 N -1.95 3.57 0.36 9.51 2.07 -1.26 -3.48 121.20 130.02 1s1i s ILE 76 Ca 0.00 0.38 0.12 0.00 -1.41 0.00 0.00 60.65 59.74 1s1i s ILE 76 Cb 0.00 -4.36 0.09 0.00 0.13 0.00 0.00 42.46 38.32 1s1i s ILE 76 CO 0.00 -1.26 1.82 -1.13 -1.91 0.00 0.00 174.94 172.46 1s1i h ASN 77 N 12.43 0.04 -3.37 4.50 -0.73 -1.75 -3.41 115.58 123.29 1s1i h ASN 77 Ca -0.27 -0.01 -0.48 0.00 1.87 0.00 0.00 56.30 57.40 1s1i h ASN 77 Cb 1.11 -0.01 0.22 0.00 0.27 0.00 0.00 38.32 39.91 1s1i h ASN 77 CO 1.22 0.40 -0.26 0.29 -0.37 0.00 0.00 177.43 178.71 1s1i n LYS 78 N -4.10 -1.35 -1.58 6.67 4.76 -1.26 -4.43 118.16 116.87 1s1i n LYS 78 Ca -0.02 -0.35 -0.35 0.00 -2.87 0.00 0.00 58.31 54.72 1s1i n LYS 78 Cb 0.40 -2.08 0.08 0.00 -1.84 0.00 0.00 35.03 31.59 1s1i n LYS 78 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1s1i s MET 79 N -4.14 2.36 -0.32 1.97 0.23 -1.26 -4.61 119.30 113.54 1s1i s MET 79 Ca 0.64 1.81 -0.10 0.00 -1.03 0.00 0.00 55.69 57.00 1s1i s MET 79 Cb -0.21 -1.85 -0.01 0.00 -1.53 0.00 0.00 34.83 31.23 1s1i s MET 79 CO 0.64 -1.68 0.16 0.08 -2.03 0.00 0.00 175.02 172.19 1s1i s VAL 80 N -1.84 4.62 0.00 5.16 1.01 -0.89 -4.90 120.40 123.57 1s1i s VAL 80 Ca 0.76 -0.44 0.00 0.00 0.00 0.00 0.00 61.98 62.30 1s1i s VAL 80 Cb -0.30 -3.37 0.00 0.00 0.00 0.00 0.00 36.38 32.71 1s1i s VAL 80 CO 0.42 0.05 0.00 0.61 0.00 0.00 0.00 175.10 176.18 1s1i n GLY 81 N 4.99 0.29 3.55 4.51 0.00 -1.26 -2.95 105.19 114.32 1s1i n GLY 81 Ca -0.14 -0.93 -0.41 0.00 0.00 0.00 0.00 46.02 44.55 1s1i n GLY 81 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1s1i s ASN 82 N -4.00 6.49 0.00 1.61 0.02 -1.26 -4.82 114.94 112.99 1s1i s ASN 82 Ca 0.00 -1.44 0.00 0.00 -1.02 0.00 0.00 52.86 50.40 1s1i s ASN 82 Cb 0.00 -2.56 0.00 0.00 0.02 0.00 0.00 41.25 38.71 1s1i s ASN 82 CO 0.00 -1.50 0.00 -1.14 0.02 0.00 0.00 177.10 174.48 1s1i n ARG 83 N 8.81 0.00 -1.54 -0.60 0.63 -1.15 -5.14 116.66 117.66 1s1i n ARG 83 Ca 0.31 0.00 -0.37 0.00 -0.92 0.00 0.00 57.85 56.87 1s1i n ARG 83 Cb 0.51 0.00 0.06 0.00 0.45 0.00 0.00 32.46 33.47 1s1i n ARG 83 CO 0.00 0.00 0.00 0.66 -2.51 0.00 0.00 177.63 175.78 1s1i n TYR 84 N 0.00 0.44 -0.27 -0.14 4.02 -1.26 -4.22 117.16 115.72 1s1i n TYR 84 Ca 0.00 0.42 -0.04 0.00 -0.01 0.00 0.00 57.90 58.27 1s1i n TYR 84 Cb 0.00 -2.08 0.01 0.00 -0.02 0.00 0.00 39.34 37.25 1s1i n TYR 84 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 176.86 177.13 1s1i n LEU 85 N -0.69 5.11 -4.65 7.72 4.32 -1.26 -2.08 117.00 125.47 1s1i n LEU 85 Ca 0.13 -2.44 -0.42 0.00 -0.02 0.00 0.00 56.01 53.26 1s1i n LEU 85 Cb 0.48 -0.96 -0.03 0.00 -1.62 0.00 0.00 43.42 41.29 1s1i n LEU 85 CO 0.49 0.94 1.54 -1.61 -1.22 0.00 0.00 177.39 177.53 1s1i s GLU 86 N -0.51 4.07 -0.00 3.23 2.02 -1.26 -4.75 118.70 121.50 1s1i s GLU 86 Ca 0.09 2.40 0.04 0.00 0.02 0.00 0.00 54.97 57.51 1s1i s GLU 86 Cb 0.07 -4.12 -0.01 0.00 0.10 0.00 0.00 34.13 30.17 1s1i s GLU 86 CO 0.00 -1.01 -0.12 -1.59 0.02 0.00 0.00 175.26 172.56 1s1i s LYS 87 N 4.47 0.94 -0.09 1.61 0.00 -1.26 -4.74 119.74 120.67 1s1i s LYS 87 Ca 0.84 -0.45 -0.01 0.00 0.00 0.00 0.00 55.97 56.35 1s1i s LYS 87 Cb -0.38 -0.91 0.03 0.00 0.00 0.00 0.00 37.83 36.57 1s1i s LYS 87 CO 0.37 0.25 -0.04 -0.98 0.00 0.00 0.00 175.35 174.94 1s1i s ARG 88 N -0.37 1.06 -0.11 1.78 3.03 -1.26 -5.04 118.95 118.04 1s1i s ARG 88 Ca 0.04 -0.08 0.01 0.00 2.03 0.00 0.00 55.73 57.73 1s1i s ARG 88 Cb -0.05 -1.24 0.02 0.00 -1.03 0.00 0.00 34.95 32.64 1s1i s ARG 88 CO -0.00 -0.26 -0.14 -0.48 -1.13 0.00 0.00 175.30 173.29 1s1i s LEU 89 N 1.74 1.63 -0.42 -1.89 0.05 -1.26 -4.64 118.68 113.88 1s1i s LEU 89 Ca 0.03 -0.40 0.06 0.00 0.05 0.00 0.00 54.13 53.88 1s1i s LEU 89 Cb -0.13 -1.03 0.22 0.00 -2.05 0.00 0.00 46.19 43.20 1s1i s LEU 89 CO -0.06 -0.01 0.54 -0.46 -0.55 0.00 0.00 176.35 175.81 1s1i n ASN 90 N 4.31 -0.87 -4.33 1.48 6.94 -1.26 -4.47 115.26 117.05 1s1i n ASN 90 Ca -0.18 -2.70 -0.27 0.00 -0.02 0.00 0.00 54.58 51.41 1s1i n ASN 90 Cb 0.51 -0.00 -0.13 0.00 -2.36 0.00 0.00 39.78 37.80 1s1i n ASN 90 CO 0.00 0.00 0.00 -1.48 -1.03 0.00 0.00 177.26 174.75 1s1i s LEU 91 N -0.50 2.30 0.53 -4.53 0.05 -1.10 -4.43 118.68 110.99 1s1i s LEU 91 Ca 0.33 -0.70 -0.01 0.00 0.05 0.00 0.00 54.13 53.80 1s1i s LEU 91 Cb 0.12 -1.06 0.02 0.00 -2.05 0.00 0.00 46.19 43.22 1s1i s LEU 91 CO -0.15 0.13 0.77 -0.60 -0.55 0.00 0.00 176.35 175.95 1s1i s ARG 92 N -1.91 2.75 0.58 1.48 6.06 -1.02 0.23 118.95 127.12 1s1i s ARG 92 Ca 0.10 -0.53 0.35 0.00 -2.50 0.00 0.00 55.73 53.15 1s1i s ARG 92 Cb -0.10 -2.46 1.70 0.00 0.06 0.00 0.00 34.95 34.15 1s1i s ARG 92 CO 0.05 -0.59 2.12 -0.39 -2.50 0.00 0.00 175.30 173.99 1s1i h VAL 93 N 0.10 0.17 -0.38 7.11 -1.51 -1.86 -1.79 116.25 118.09 1s1i h VAL 93 Ca -0.44 -0.39 0.08 0.00 -1.23 0.00 0.00 66.70 64.72 1s1i h VAL 93 Cb 1.28 1.32 -0.07 0.00 -2.13 0.00 0.00 31.29 31.68 1s1i h VAL 93 CO 0.56 0.04 -0.11 -0.08 -1.23 0.00 0.00 177.57 176.75 1s1i h GLU 94 N 0.00 -0.01 -6.76 5.19 4.81 -1.91 -3.28 114.58 112.62 1s1i h GLU 94 Ca -0.00 0.00 -0.51 0.00 -0.13 0.00 0.00 59.36 58.72 1s1i h GLU 94 Cb 0.32 0.00 0.02 0.00 0.63 0.00 0.00 28.75 29.72 1s1i h GLU 94 CO 0.01 -0.01 0.50 -1.58 -0.73 0.00 0.00 179.01 177.19 1s1i s HIS 95 N -6.21 3.54 0.58 0.92 2.46 -0.67 -4.72 115.29 111.18 1s1i s HIS 95 Ca -0.14 1.63 -0.19 0.00 0.47 0.00 0.00 55.06 56.83 1s1i s HIS 95 Cb 0.14 -3.32 -0.06 0.00 -0.13 0.00 0.00 32.58 29.21 1s1i s HIS 95 CO 0.71 -0.71 0.91 -0.89 -2.47 0.00 0.00 174.74 172.28 1s1i n ILE 96 N 1.58 3.34 -4.71 0.89 5.41 -1.23 -4.78 119.36 119.85 1s1i n ILE 96 Ca 0.00 -0.50 -0.31 0.00 1.00 0.00 0.00 62.75 62.94 1s1i n ILE 96 Cb 0.45 -1.09 -0.07 0.00 -0.71 0.00 0.00 39.64 38.22 1s1i n ILE 96 CO 0.00 0.00 0.00 2.29 0.00 0.00 0.00 176.55 178.84 1s1i n LYS 97 N -0.74 0.78 0.00 0.38 2.85 -1.26 -4.02 118.16 116.14 1s1i n LYS 97 Ca 0.13 -3.59 0.00 0.00 -1.05 0.00 0.00 58.31 53.80 1s1i n LYS 97 Cb 0.46 1.07 0.00 0.00 -0.65 0.00 0.00 35.03 35.91 1s1i n LYS 97 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 177.40 178.07 1s1i n HIS 98 N -1.20 0.00 -4.23 5.58 8.25 -1.25 -4.68 115.22 117.70 1s1i n HIS 98 Ca -0.19 0.00 -0.13 0.00 -0.26 0.00 0.00 57.72 57.14 1s1i n HIS 98 Cb 0.62 0.00 -0.10 0.00 1.12 0.00 0.00 29.99 31.63 1s1i n HIS 98 CO 0.00 0.00 0.00 -1.54 0.64 0.00 0.00 176.34 175.44 1s1i s SER 99 N 0.00 1.02 0.00 0.41 1.04 -1.23 -3.28 113.70 111.66 1s1i s SER 99 Ca 0.00 -1.20 0.22 0.00 0.48 0.00 0.00 55.95 55.45 1s1i s SER 99 Cb 0.00 0.16 1.30 0.00 0.10 0.00 0.00 66.02 67.58 1s1i s SER 99 CO 0.00 -0.62 1.68 2.29 0.98 0.00 0.00 173.24 177.58