#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f21 s GLN 4 N 0.00 3.72 -0.18 1.97 -0.21 -1.26 -4.63 119.66 119.07 1f21 s GLN 4 Ca 0.00 0.51 -0.06 0.00 0.02 0.00 0.00 55.36 55.83 1f21 s GLN 4 Cb 0.00 -2.31 -0.03 0.00 1.00 0.00 0.00 33.01 31.66 1f21 s GLN 4 CO 0.00 -0.18 0.03 0.08 -2.12 0.00 0.00 175.29 173.10 1f21 s VAL 5 N -2.60 4.40 -0.21 1.09 1.01 0.39 -4.50 120.40 119.97 1f21 s VAL 5 Ca 0.52 -0.17 -0.08 0.00 0.00 0.00 0.00 61.98 62.25 1f21 s VAL 5 Cb -0.10 -2.97 -0.04 0.00 0.00 0.00 0.00 36.38 33.27 1f21 s VAL 5 CO 0.37 0.46 0.08 -1.61 0.00 0.00 0.00 175.10 174.40 1f21 s GLU 6 N 0.54 3.88 -0.03 2.72 2.02 -0.27 -0.90 118.70 126.66 1f21 s GLU 6 Ca 0.01 -0.38 0.07 0.00 0.02 0.00 0.00 54.97 54.69 1f21 s GLU 6 Cb -0.13 -3.28 -0.02 0.00 0.10 0.00 0.00 34.13 30.80 1f21 s GLU 6 CO 0.02 0.10 -0.24 0.42 0.02 0.00 0.00 175.26 175.58 1f21 s ILE 7 N 0.85 1.93 -0.09 -1.63 1.01 -0.15 -0.07 121.20 123.05 1f21 s ILE 7 Ca 0.04 -1.03 -0.00 0.00 0.00 0.00 0.00 60.65 59.66 1f21 s ILE 7 Cb -0.14 -1.61 0.02 0.00 0.01 0.00 0.00 42.46 40.75 1f21 s ILE 7 CO 0.02 0.54 -0.06 -0.36 0.00 0.00 0.00 174.94 175.09 1f21 s PHE 8 N -0.45 1.23 0.09 3.97 0.08 -0.30 -0.63 117.98 121.97 1f21 s PHE 8 Ca 0.06 -0.54 0.05 0.00 0.12 0.00 0.00 56.93 56.61 1f21 s PHE 8 Cb -0.10 -1.07 -0.03 0.00 -0.57 0.00 0.00 43.02 41.25 1f21 s PHE 8 CO 0.00 -0.42 -0.12 0.95 -0.10 0.00 0.00 175.22 175.53 1f21 s THR 9 N 1.60 1.04 0.02 0.64 -4.23 -0.77 -0.97 115.64 112.97 1f21 s THR 9 Ca 0.02 -1.48 -0.24 0.00 -1.18 0.00 0.00 61.69 58.81 1f21 s THR 9 Cb -0.13 -1.22 0.05 0.00 1.34 0.00 0.00 72.50 72.55 1f21 s THR 9 CO -0.06 -0.39 0.54 -0.62 -0.54 0.00 0.00 174.62 173.55 1f21 s ASP 10 N -2.11 -0.47 0.03 3.99 3.68 -0.48 -4.41 116.67 116.90 1f21 s ASP 10 Ca 0.02 0.29 -0.10 0.00 2.13 0.00 0.00 52.55 54.89 1f21 s ASP 10 Cb -0.07 0.48 0.01 0.00 -1.45 0.00 0.00 42.92 41.90 1f21 s ASP 10 CO 0.01 -0.67 0.21 -0.83 0.13 0.00 0.00 175.17 174.03 1f21 s GLY 11 N -1.72 -0.00 0.22 2.66 0.00 -1.26 -1.13 107.32 106.08 1f21 s GLY 11 Ca -0.07 -0.18 -0.22 0.00 0.00 0.00 0.00 44.72 44.25 1f21 s GLY 11 CO 0.02 -0.36 0.65 -1.35 0.00 0.00 0.00 173.10 172.06 1f21 s SER 12 N -1.94 -0.42 0.05 1.64 1.04 -0.53 -4.39 113.70 109.15 1f21 s SER 12 Ca -0.07 -0.29 -0.02 0.00 0.48 0.00 0.00 55.95 56.05 1f21 s SER 12 Cb -0.02 0.66 -0.03 0.00 0.10 0.00 0.00 66.02 66.73 1f21 s SER 12 CO -0.02 -1.14 0.01 0.00 0.98 0.00 0.00 173.24 173.06 1f21 s ALA 13 N -3.83 0.29 -1.27 5.32 0.00 -1.26 -0.71 121.76 120.30 1f21 s ALA 13 Ca 0.06 -0.96 0.19 0.00 0.00 0.00 0.00 51.96 51.25 1f21 s ALA 13 Cb -0.03 0.27 0.72 0.00 0.00 0.00 0.00 23.12 24.07 1f21 s ALA 13 CO -0.04 -0.34 1.62 1.28 0.00 0.00 0.00 175.76 178.28 1f21 n LEU 14 N 0.44 4.67 0.00 0.00 4.77 0.12 -4.78 117.00 122.21 1f21 n LEU 14 Ca -0.16 -2.38 -0.04 0.00 -0.03 0.00 0.00 56.01 53.39 1f21 n LEU 14 Cb 0.60 -0.57 0.02 0.00 -2.33 0.00 0.00 43.42 41.13 1f21 n LEU 14 CO 0.25 0.85 0.32 0.61 -1.33 0.00 0.00 177.39 178.09 1f21 n GLY 15 N 1.22 1.35 1.01 -0.72 0.00 -1.26 -4.83 105.19 101.96 1f21 n GLY 15 Ca 0.26 -1.13 0.04 0.00 0.00 0.00 0.00 46.02 45.19 1f21 n GLY 15 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1f21 n ASN 16 N -1.23 1.60 -4.36 1.61 4.05 -1.26 -3.28 115.26 112.38 1f21 n ASN 16 Ca -0.04 -3.22 -0.28 0.00 0.45 0.00 0.00 54.58 51.49 1f21 n ASN 16 Cb 0.32 -0.44 -0.13 0.00 1.23 0.00 0.00 39.78 40.76 1f21 n ASN 16 CO 0.00 0.00 0.00 -2.16 -3.05 0.00 0.00 177.26 172.05 1f21 s PRO 17 N -2.18 1.38 0.15 1.20 0.04 -1.26 -5.09 135.00 129.23 1f21 s PRO 17 Ca 0.37 -1.28 -0.05 0.00 0.04 0.00 0.00 61.00 60.08 1f21 s PRO 17 Cb 0.38 -1.79 0.02 0.00 0.04 0.00 0.00 34.50 33.15 1f21 s PRO 17 CO -0.10 0.43 0.29 0.41 0.04 0.00 0.00 177.00 178.07 1f21 n GLY 18 N 1.04 1.70 3.77 0.56 0.00 -0.22 -4.83 105.19 107.22 1f21 n GLY 18 Ca -0.18 -1.13 -0.41 0.00 0.00 0.00 0.00 46.02 44.29 1f21 n GLY 18 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 1f21 s PRO 19 N -2.06 4.12 0.24 1.61 0.02 -1.14 -0.52 135.00 137.26 1f21 s PRO 19 Ca 0.06 2.57 -0.08 0.00 0.02 0.00 0.00 61.00 63.57 1f21 s PRO 19 Cb -0.02 -2.99 -0.02 0.00 0.02 0.00 0.00 34.50 31.50 1f21 s PRO 19 CO 0.05 -0.56 0.35 0.20 -0.33 0.00 0.00 177.00 176.71 1f21 s GLY 20 N 0.07 0.93 0.27 0.52 0.00 -0.21 0.11 107.32 109.01 1f21 s GLY 20 Ca 0.56 -1.22 -0.21 0.00 0.00 0.00 0.00 44.72 43.85 1f21 s GLY 20 CO 0.58 -0.93 0.76 -0.32 0.00 0.00 0.00 173.10 173.19 1f21 s GLY 21 N -3.09 -0.08 0.14 0.20 0.00 0.11 -0.32 107.32 104.28 1f21 s GLY 21 Ca 0.29 -0.27 0.04 0.00 0.00 0.00 0.00 44.72 44.78 1f21 s GLY 21 CO 0.11 -0.07 -0.10 -2.52 0.00 0.00 0.00 173.10 170.52 1f21 s TYR 22 N -3.70 1.22 -0.02 1.90 -0.85 -0.74 -1.45 117.35 113.71 1f21 s TYR 22 Ca 0.12 -0.77 0.01 0.00 -0.52 0.00 0.00 57.07 55.91 1f21 s TYR 22 Cb -0.05 -0.63 0.02 0.00 0.38 0.00 0.00 41.96 41.67 1f21 s TYR 22 CO 0.07 0.06 -0.01 0.20 -1.52 0.00 0.00 175.55 174.34 1f21 s GLY 23 N -3.12 0.20 -0.01 5.49 0.00 -0.28 -3.16 107.32 106.44 1f21 s GLY 23 Ca 0.16 0.06 0.00 0.00 0.00 0.00 0.00 44.72 44.94 1f21 s GLY 23 CO 0.00 0.33 -0.00 0.00 0.00 0.00 0.00 173.10 173.43 1f21 s ALA 24 N 0.61 0.09 -0.12 3.20 0.00 0.02 -1.39 121.76 124.17 1f21 s ALA 24 Ca -0.06 0.03 0.03 0.00 0.00 0.00 0.00 51.96 51.96 1f21 s ALA 24 Cb -0.09 -0.08 0.01 0.00 0.00 0.00 0.00 23.12 22.96 1f21 s ALA 24 CO -0.01 -0.01 -0.20 0.42 0.00 0.00 0.00 175.76 175.96 1f21 s ILE 25 N 0.23 1.87 -0.12 0.00 1.01 -0.14 -1.05 121.20 122.99 1f21 s ILE 25 Ca -0.02 -0.88 0.01 0.00 0.00 0.00 0.00 60.65 59.76 1f21 s ILE 25 Cb -0.03 -1.66 -0.01 0.00 0.01 0.00 0.00 42.46 40.77 1f21 s ILE 25 CO -0.01 0.51 -0.15 -0.76 0.00 0.00 0.00 174.94 174.54 1f21 s LEU 26 N 0.74 2.60 -0.11 2.97 1.43 0.19 -1.15 118.68 125.34 1f21 s LEU 26 Ca -0.10 -0.37 0.03 0.00 -1.03 0.00 0.00 54.13 52.66 1f21 s LEU 26 Cb -0.16 -1.57 0.00 0.00 0.03 0.00 0.00 46.19 44.49 1f21 s LEU 26 CO 0.01 0.17 -0.22 -0.60 0.23 0.00 0.00 176.35 175.93 1f21 s ARG 27 N 0.34 2.91 -0.12 1.70 3.52 0.91 -0.65 118.95 127.56 1f21 s ARG 27 Ca -0.13 -0.82 -0.09 0.00 -0.13 0.00 0.00 55.73 54.56 1f21 s ARG 27 Cb -0.16 -2.26 0.04 0.00 -1.56 0.00 0.00 34.95 31.00 1f21 s ARG 27 CO 0.06 0.10 0.30 -0.47 -0.81 0.00 0.00 175.30 174.48 1f21 s TYR 28 N 0.54 -0.36 -1.09 5.12 6.04 0.25 -1.12 117.35 126.74 1f21 s TYR 28 Ca -0.14 0.85 -0.26 0.00 0.04 0.00 0.00 57.07 57.56 1f21 s TYR 28 Cb -0.17 0.12 0.04 0.00 -1.04 0.00 0.00 41.96 40.90 1f21 s TYR 28 CO 0.05 -0.19 0.49 -2.13 -1.54 0.00 0.00 175.55 172.22 1f21 n ARG 29 N 3.36 -0.41 0.00 4.97 3.00 -1.26 -0.93 116.66 125.38 1f21 n ARG 29 Ca -0.17 -0.02 0.00 0.00 -0.00 0.00 0.00 57.85 57.67 1f21 n ARG 29 Cb 0.57 -2.12 0.00 0.00 0.00 0.00 0.00 32.46 30.90 1f21 n ARG 29 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1f21 n GLY 30 N -2.01 2.88 3.86 5.14 0.00 -1.26 -5.01 105.19 108.79 1f21 n GLY 30 Ca -0.12 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.69 1f21 n GLY 30 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1f21 s ARG 31 N -0.04 2.70 -0.00 1.61 3.00 -0.11 -5.10 118.95 121.01 1f21 s ARG 31 Ca 0.00 -1.33 0.05 0.00 0.00 0.00 0.00 55.73 54.45 1f21 s ARG 31 Cb 0.00 -2.47 -0.01 0.00 0.00 0.00 0.00 34.95 32.46 1f21 s ARG 31 CO 0.00 0.03 -0.15 -2.00 0.00 0.00 0.00 175.30 173.18 1f21 s GLU 32 N -4.03 1.18 0.04 3.54 2.12 -1.26 -0.58 118.70 119.71 1f21 s GLU 32 Ca 0.43 -0.58 0.07 0.00 0.36 0.00 0.00 54.97 55.25 1f21 s GLU 32 Cb -0.05 -1.15 -0.02 0.00 0.26 0.00 0.00 34.13 33.16 1f21 s GLU 32 CO 0.27 0.31 -0.20 0.21 -0.54 0.00 0.00 175.26 175.31 1f21 s LYS 33 N -0.48 1.38 -0.00 4.30 2.20 0.18 -4.98 119.74 122.34 1f21 s LYS 33 Ca 0.05 -0.93 0.05 0.00 -0.36 0.00 0.00 55.97 54.79 1f21 s LYS 33 Cb -0.06 -1.48 -0.01 0.00 -1.51 0.00 0.00 37.83 34.76 1f21 s LYS 33 CO -0.00 0.38 -0.16 0.99 -0.36 0.00 0.00 175.35 176.19 1f21 s THR 34 N -0.80 1.29 -0.03 3.43 2.01 -1.26 -0.64 115.64 119.64 1f21 s THR 34 Ca 0.07 -0.78 0.03 0.00 0.31 0.00 0.00 61.69 61.33 1f21 s THR 34 Cb -0.09 -1.09 -0.00 0.00 0.01 0.00 0.00 72.50 71.34 1f21 s THR 34 CO 0.02 0.30 -0.12 -0.36 -0.69 0.00 0.00 174.62 173.77 1f21 s PHE 35 N -0.48 1.19 -0.27 4.92 0.08 -0.22 -5.00 117.98 118.20 1f21 s PHE 35 Ca 0.06 -0.31 -0.25 0.00 0.12 0.00 0.00 56.93 56.55 1f21 s PHE 35 Cb -0.07 -0.82 0.08 0.00 -0.57 0.00 0.00 43.02 41.64 1f21 s PHE 35 CO -0.00 -0.11 0.78 0.45 -0.10 0.00 0.00 175.22 176.24 1f21 s SER 36 N 0.10 -0.70 -0.04 1.36 0.15 -1.26 -0.80 113.70 112.51 1f21 s SER 36 Ca -0.02 1.34 -0.27 0.00 0.70 0.00 0.00 55.95 57.69 1f21 s SER 36 Cb -0.09 1.36 0.06 0.00 -1.71 0.00 0.00 66.02 65.64 1f21 s SER 36 CO 0.01 -0.23 0.60 0.00 1.20 0.00 0.00 173.24 174.82 1f21 s ALA 37 N 0.40 -1.56 0.05 5.45 0.00 -1.19 -5.00 121.76 119.91 1f21 s ALA 37 Ca 0.00 1.09 0.09 0.00 0.00 0.00 0.00 51.96 53.14 1f21 s ALA 37 Cb -0.05 0.05 -0.03 0.00 0.00 0.00 0.00 23.12 23.08 1f21 s ALA 37 CO -0.01 -0.36 -0.25 0.20 0.00 0.00 0.00 175.76 175.34 1f21 s GLY 38 N -1.27 1.45 0.02 0.00 0.00 -1.26 -1.79 107.32 104.46 1f21 s GLY 38 Ca -0.11 -1.28 0.08 0.00 0.00 0.00 0.00 44.72 43.41 1f21 s GLY 38 CO 0.08 -1.17 -0.24 -0.19 0.00 0.00 0.00 173.10 171.58 1f21 s TYR 39 N -0.85 2.40 0.17 1.90 1.51 0.56 -1.16 117.35 121.88 1f21 s TYR 39 Ca 0.12 -0.37 0.11 0.00 -1.01 0.00 0.00 57.07 55.92 1f21 s TYR 39 Cb -0.10 -1.46 0.20 0.00 -0.11 0.00 0.00 41.96 40.49 1f21 s TYR 39 CO 0.03 0.11 1.51 1.79 -1.11 0.00 0.00 175.55 177.88 1f21 h THR 40 N 4.26 1.39 -2.26 -0.71 1.35 -1.34 -0.54 112.91 115.06 1f21 h THR 40 Ca -0.46 -2.46 -0.29 0.00 -0.55 0.00 0.00 66.41 62.65 1f21 h THR 40 Cb 1.14 2.36 -0.34 0.00 -1.73 0.00 0.00 68.15 69.59 1f21 h THR 40 CO 0.46 0.68 -0.60 -0.60 -0.25 0.00 0.00 175.52 175.20 1f21 s ARG 41 N -3.26 0.27 0.04 4.72 3.52 -1.26 -2.90 118.95 120.09 1f21 s ARG 41 Ca 0.00 0.12 -0.01 0.00 -0.13 0.00 0.00 55.73 55.71 1f21 s ARG 41 Cb 0.11 -0.85 0.00 0.00 -1.56 0.00 0.00 34.95 32.66 1f21 s ARG 41 CO 0.77 -0.81 0.07 -2.37 -0.81 0.00 0.00 175.30 172.15 1f21 n THR 42 N 5.32 0.00 -4.35 4.11 5.66 0.32 -4.47 114.28 120.87 1f21 n THR 42 Ca -0.04 -0.09 -0.18 0.00 -3.05 0.00 0.00 64.05 60.69 1f21 n THR 42 Cb 0.48 0.09 -0.10 0.00 -1.55 0.00 0.00 70.33 69.25 1f21 n THR 42 CO 0.00 0.00 0.00 0.42 -3.05 0.00 0.00 175.07 172.44 1f21 s THR 43 N -2.88 1.32 0.15 1.09 -4.23 -1.26 -1.05 115.64 108.77 1f21 s THR 43 Ca 0.02 -2.08 -0.17 0.00 -1.18 0.00 0.00 61.69 58.27 1f21 s THR 43 Cb -0.00 -2.28 -0.00 0.00 1.34 0.00 0.00 72.50 71.55 1f21 s THR 43 CO 0.01 -0.40 1.76 0.78 -0.54 0.00 0.00 174.62 176.23 1f21 h ASN 44 N 2.46 0.17 -0.77 3.99 2.35 -1.86 -2.19 115.58 119.72 1f21 h ASN 44 Ca -0.39 0.02 -0.04 0.00 -0.55 0.00 0.00 56.30 55.35 1f21 h ASN 44 Cb 1.22 -0.00 -0.04 0.00 0.05 0.00 0.00 38.32 39.55 1f21 h ASN 44 CO 0.65 0.14 0.35 0.78 -1.65 0.00 0.00 177.43 177.69 1f21 h ASN 45 N 0.29 1.04 -0.24 5.81 -0.26 -1.97 -0.10 115.58 120.15 1f21 h ASN 45 Ca 0.14 -0.14 -0.08 0.00 -0.56 0.00 0.00 56.30 55.66 1f21 h ASN 45 Cb 0.08 -0.27 -0.02 0.00 -1.06 0.00 0.00 38.32 37.06 1f21 h ASN 45 CO -0.12 0.90 -0.10 0.03 -1.06 0.00 0.00 177.43 177.08 1f21 h ARG 46 N 1.12 0.63 -0.07 0.81 3.08 -1.90 -1.98 114.38 116.06 1f21 h ARG 46 Ca 0.27 -0.19 -0.18 0.00 0.07 0.00 0.00 59.98 59.95 1f21 h ARG 46 Cb 0.16 -0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.14 1f21 h ARG 46 CO -0.03 0.72 -0.72 0.52 -1.07 0.00 0.00 179.97 179.39 1f21 h MET 47 N 0.58 0.36 -0.78 0.04 2.86 -0.89 0.14 114.93 117.24 1f21 h MET 47 Ca 0.11 -0.29 -0.03 0.00 -2.06 0.00 0.00 59.70 57.43 1f21 h MET 47 Cb 0.51 0.06 -0.04 0.00 0.06 0.00 0.00 31.60 32.20 1f21 h MET 47 CO 0.03 0.93 0.39 0.93 1.06 0.00 0.00 176.91 180.26 1f21 h GLU 48 N 0.25 1.12 -0.22 1.72 5.08 -0.72 -1.44 114.58 120.37 1f21 h GLU 48 Ca -0.03 -0.16 -0.08 0.00 -1.00 0.00 0.00 59.36 58.10 1f21 h GLU 48 Cb 1.28 -0.21 -0.00 0.00 0.50 0.00 0.00 28.75 30.32 1f21 h GLU 48 CO 0.12 0.86 -0.18 1.25 -1.00 0.00 0.00 179.01 180.06 1f21 h LEU 49 N 1.10 0.54 -1.37 1.33 5.85 -1.20 -3.23 115.31 118.33 1f21 h LEU 49 Ca 0.27 -0.45 0.00 0.00 0.84 0.00 0.00 57.88 58.54 1f21 h LEU 49 Cb 0.10 -0.15 -0.03 0.00 0.37 0.00 0.00 40.66 40.95 1f21 h LEU 49 CO -0.04 0.88 0.40 -0.03 -0.34 0.00 0.00 178.44 179.31 1f21 h MET 50 N 0.21 0.82 -0.50 1.25 4.05 -0.51 -1.26 114.93 118.98 1f21 h MET 50 Ca 0.04 -0.05 0.03 0.00 -0.28 0.00 0.00 59.70 59.43 1f21 h MET 50 Cb 0.71 -0.18 -0.03 0.00 -0.80 0.00 0.00 31.60 31.29 1f21 h MET 50 CO 0.05 0.55 0.29 0.00 0.23 0.00 0.00 176.91 178.03 1f21 h ALA 51 N 1.60 0.64 -0.45 0.39 0.00 -1.28 -0.41 119.26 119.76 1f21 h ALA 51 Ca 0.23 -0.01 -0.14 0.00 0.00 0.00 0.00 54.91 54.99 1f21 h ALA 51 Cb -0.08 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.56 1f21 h ALA 51 CO -0.05 -0.01 -0.26 0.00 0.00 0.00 0.00 179.25 178.93 1f21 h ALA 52 N 1.23 0.68 0.11 0.00 0.00 -1.47 -2.51 119.26 117.31 1f21 h ALA 52 Ca 0.20 -0.41 -0.01 0.00 0.00 0.00 0.00 54.91 54.70 1f21 h ALA 52 Cb 0.03 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 17.67 1f21 h ALA 52 CO -0.10 0.67 -0.06 0.82 0.00 0.00 0.00 179.25 180.59 1f21 h ILE 53 N 0.81 0.89 -0.64 0.00 2.04 -0.90 -1.89 117.51 117.82 1f21 h ILE 53 Ca 0.10 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.94 1f21 h ILE 53 Cb 0.84 0.89 -0.03 0.00 -0.74 0.00 0.00 36.82 37.78 1f21 h ILE 53 CO 0.07 0.00 0.35 0.58 0.00 0.00 0.00 178.15 179.15 1f21 h VAL 54 N -0.15 1.20 -0.44 1.67 2.07 -1.08 0.37 116.25 119.89 1f21 h VAL 54 Ca -0.01 -0.52 -0.02 0.00 0.82 0.00 0.00 66.70 66.97 1f21 h VAL 54 Cb 0.12 0.38 -0.02 0.00 -1.52 0.00 0.00 31.29 30.24 1f21 h VAL 54 CO 0.02 0.22 0.19 0.00 0.02 0.00 0.00 177.57 178.03 1f21 h ALA 55 N 1.17 0.56 -0.08 1.67 0.00 -1.38 -2.44 119.26 118.75 1f21 h ALA 55 Ca 0.23 -0.13 -0.13 0.00 0.00 0.00 0.00 54.91 54.88 1f21 h ALA 55 Cb 0.05 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 1f21 h ALA 55 CO -0.04 0.15 -0.53 -0.07 0.00 0.00 0.00 179.25 178.77 1f21 h LEU 56 N 0.56 0.26 -1.41 0.00 3.38 -1.11 -2.80 115.31 114.19 1f21 h LEU 56 Ca 0.15 -0.13 0.00 0.00 0.09 0.00 0.00 57.88 57.98 1f21 h LEU 56 Cb 0.16 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 40.84 1f21 h LEU 56 CO -0.01 0.74 0.00 -0.33 0.09 0.00 0.00 178.44 178.93 1f21 h GLU 57 N 0.18 0.00 0.00 1.13 5.08 -0.74 -1.90 114.58 118.34 1f21 h GLU 57 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1f21 h GLU 57 Cb 0.99 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.24 1f21 h GLU 57 CO 0.08 0.00 0.00 0.00 -1.00 0.00 0.00 179.01 178.09 1f21 h ALA 58 N 2.03 1.00 -2.09 3.43 0.00 -1.16 -3.43 119.26 119.05 1f21 h ALA 58 Ca 0.00 0.00 -0.57 0.00 0.00 0.00 0.00 54.91 54.34 1f21 h ALA 58 Cb 0.49 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.24 1f21 h ALA 58 CO 0.00 0.00 0.91 -0.51 0.00 0.00 0.00 179.25 179.65 1f21 s LEU 59 N -5.66 4.09 0.00 0.00 1.43 -0.71 -4.89 118.68 112.94 1f21 s LEU 59 Ca 0.03 1.53 0.25 0.00 -1.03 0.00 0.00 54.13 54.91 1f21 s LEU 59 Cb 0.09 -3.54 0.42 0.00 0.03 0.00 0.00 46.19 43.18 1f21 s LEU 59 CO 0.53 -0.84 1.37 0.29 0.23 0.00 0.00 176.35 177.94 1f21 n LYS 60 N 6.77 1.73 -3.86 1.70 4.76 -1.26 -4.90 118.16 123.09 1f21 n LYS 60 Ca 0.14 -1.31 -0.11 0.00 -2.87 0.00 0.00 58.31 54.16 1f21 n LYS 60 Cb 0.45 -1.47 -0.09 0.00 -1.84 0.00 0.00 35.03 32.08 1f21 n LYS 60 CO 0.00 0.00 0.00 -1.83 -1.37 0.00 0.00 177.40 174.20 1f21 s GLU 61 N -2.18 0.54 0.30 1.97 -1.05 -1.26 -5.13 118.70 111.89 1f21 s GLU 61 Ca 0.28 -0.44 -0.29 0.00 -0.15 0.00 0.00 54.97 54.36 1f21 s GLU 61 Cb 0.20 0.22 -0.13 0.00 -0.44 0.00 0.00 34.13 33.99 1f21 s GLU 61 CO 0.40 -0.14 1.37 0.72 0.95 0.00 0.00 175.26 178.57 1f21 n HIS 62 N 1.26 2.32 -4.14 4.83 8.25 -1.26 -4.98 115.22 121.51 1f21 n HIS 62 Ca -0.22 0.47 -0.11 0.00 -0.26 0.00 0.00 57.72 57.60 1f21 n HIS 62 Cb 0.56 -2.46 -0.09 0.00 1.12 0.00 0.00 29.99 29.12 1f21 n HIS 62 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1f21 s ALA 63 N -0.58 0.82 -0.38 -1.41 0.00 -1.26 -5.06 121.76 113.89 1f21 s ALA 63 Ca 0.61 -1.47 -0.16 0.00 0.00 0.00 0.00 51.96 50.94 1f21 s ALA 63 Cb -0.59 1.15 0.00 0.00 0.00 0.00 0.00 23.12 23.69 1f21 s ALA 63 CO 0.56 -0.59 0.40 -1.21 0.00 0.00 0.00 175.76 174.92 1f21 s GLU 64 N -4.09 3.33 -0.01 0.00 2.02 -1.26 -1.13 118.70 117.56 1f21 s GLU 64 Ca 0.31 -0.59 0.06 0.00 0.02 0.00 0.00 54.97 54.77 1f21 s GLU 64 Cb 0.06 -3.89 -0.03 0.00 0.10 0.00 0.00 34.13 30.38 1f21 s GLU 64 CO 0.08 -0.69 -0.19 0.08 0.02 0.00 0.00 175.26 174.56 1f21 s VAL 65 N 2.08 2.68 -0.32 2.63 1.01 0.04 -0.46 120.40 128.04 1f21 s VAL 65 Ca 0.12 -0.99 0.02 0.00 0.00 0.00 0.00 61.98 61.13 1f21 s VAL 65 Cb -0.17 -2.04 0.08 0.00 0.00 0.00 0.00 36.38 34.25 1f21 s VAL 65 CO 0.13 0.50 0.02 -0.63 0.00 0.00 0.00 175.10 175.12 1f21 s ILE 66 N -0.76 2.53 -0.30 2.22 -1.09 -0.08 -0.78 121.20 122.94 1f21 s ILE 66 Ca 0.12 -1.95 -0.09 0.00 -2.23 0.00 0.00 60.65 56.50 1f21 s ILE 66 Cb -0.10 -2.68 -0.00 0.00 -1.58 0.00 0.00 42.46 38.10 1f21 s ILE 66 CO 0.02 -0.38 0.12 -0.22 -1.23 0.00 0.00 174.94 173.25 1f21 s LEU 67 N 1.05 3.98 -0.27 2.97 0.20 -0.37 -0.98 118.68 125.27 1f21 s LEU 67 Ca 0.02 -0.57 -0.09 0.00 0.69 0.00 0.00 54.13 54.18 1f21 s LEU 67 Cb -0.20 -1.96 -0.04 0.00 -0.43 0.00 0.00 46.19 43.57 1f21 s LEU 67 CO -0.05 -0.19 0.13 -0.44 -0.29 0.00 0.00 176.35 175.51 1f21 s SER 68 N 1.57 5.59 -0.03 3.68 0.01 0.20 -0.78 113.70 123.95 1f21 s SER 68 Ca 0.04 -0.14 -0.10 0.00 1.31 0.00 0.00 55.95 57.07 1f21 s SER 68 Cb -0.17 -2.02 0.01 0.00 0.21 0.00 0.00 66.02 64.05 1f21 s SER 68 CO 0.05 -0.05 0.22 0.28 0.41 0.00 0.00 173.24 174.14 1f21 s THR 69 N 1.69 0.05 -1.51 1.44 -1.32 -0.80 -1.85 115.64 113.34 1f21 s THR 69 Ca 0.07 -0.44 0.19 0.00 -1.21 0.00 0.00 61.69 60.30 1f21 s THR 69 Cb -0.16 -0.46 0.65 0.00 -1.51 0.00 0.00 72.50 71.02 1f21 s THR 69 CO 0.07 -0.24 1.55 -0.90 -2.21 0.00 0.00 174.62 172.90 1f21 n ASP 70 N 1.80 4.19 -4.65 8.08 5.75 -1.26 -2.00 116.55 128.47 1f21 n ASP 70 Ca -0.20 -2.25 -0.43 0.00 -0.01 0.00 0.00 54.79 51.91 1f21 n ASP 70 Cb 0.56 -0.52 -0.02 0.00 -1.03 0.00 0.00 41.12 40.11 1f21 n ASP 70 CO 0.00 0.00 0.00 -0.55 -0.11 0.00 0.00 177.20 176.54 1f21 s SER 71 N -0.92 6.84 0.20 -1.12 0.15 -1.26 -4.88 113.70 112.71 1f21 s SER 71 Ca 0.47 1.52 -0.07 0.00 0.70 0.00 0.00 55.95 58.57 1f21 s SER 71 Cb 0.28 -2.54 0.13 0.00 -1.71 0.00 0.00 66.02 62.19 1f21 s SER 71 CO 0.27 -0.88 1.68 -0.61 1.20 0.00 0.00 173.24 174.89 1f21 h GLN 72 N 8.63 1.03 -0.26 5.44 4.15 -1.94 -2.22 115.11 129.94 1f21 h GLN 72 Ca -0.26 -0.31 0.01 0.00 0.77 0.00 0.00 58.65 58.86 1f21 h GLN 72 Cb 1.10 -0.10 -0.01 0.00 0.21 0.00 0.00 27.48 28.67 1f21 h GLN 72 CO 0.99 0.99 0.16 -0.92 -1.93 0.00 0.00 178.83 178.13 1f21 h TYR 73 N 0.95 0.31 -0.47 3.99 3.20 -1.98 0.84 116.97 123.81 1f21 h TYR 73 Ca 0.18 0.01 -0.04 0.00 3.14 0.00 0.00 58.73 62.02 1f21 h TYR 73 Cb 0.51 -0.10 -0.02 0.00 1.54 0.00 0.00 36.73 38.66 1f21 h TYR 73 CO 0.03 0.19 0.16 0.28 -1.64 0.00 0.00 178.16 177.18 1f21 h VAL 74 N 0.34 1.22 -0.40 1.81 2.07 -1.93 -1.23 116.25 118.12 1f21 h VAL 74 Ca 0.10 -0.73 0.02 0.00 0.82 0.00 0.00 66.70 66.91 1f21 h VAL 74 Cb -0.03 0.81 -0.03 0.00 -1.52 0.00 0.00 31.29 30.52 1f21 h VAL 74 CO -0.03 0.27 0.22 -0.09 0.02 0.00 0.00 177.57 177.96 1f21 h ARG 75 N 0.63 0.44 -0.58 1.57 2.43 -1.07 -0.61 114.38 117.18 1f21 h ARG 75 Ca 0.15 -0.03 -0.04 0.00 -0.81 0.00 0.00 59.98 59.25 1f21 h ARG 75 Cb 0.26 -0.10 -0.02 0.00 -0.42 0.00 0.00 29.97 29.68 1f21 h ARG 75 CO -0.01 0.29 0.19 1.96 -1.51 0.00 0.00 179.97 180.89 1f21 h GLN 76 N 0.45 0.90 0.38 0.20 4.20 -0.65 0.34 115.11 120.94 1f21 h GLN 76 Ca 0.17 -0.19 -0.02 0.00 0.06 0.00 0.00 58.65 58.67 1f21 h GLN 76 Cb 0.04 -0.13 0.00 0.00 0.30 0.00 0.00 27.48 27.69 1f21 h GLN 76 CO -0.09 0.80 -0.20 0.78 -0.67 0.00 0.00 178.83 179.45 1f21 h GLY 77 N 0.82 -0.56 0.95 3.46 0.00 -0.87 0.15 103.07 107.02 1f21 h GLY 77 Ca 0.19 0.21 -0.02 0.00 0.00 0.00 0.00 47.33 47.71 1f21 h GLY 77 CO -0.01 -0.21 0.18 -2.22 0.00 0.00 0.00 176.54 174.29 1f21 h ILE 78 N -0.53 1.19 0.00 2.60 1.08 -1.01 -0.73 117.51 120.10 1f21 h ILE 78 Ca -0.05 -0.55 0.00 0.00 -0.39 0.00 0.00 64.86 63.87 1f21 h ILE 78 Cb 0.42 0.79 0.00 0.00 -3.07 0.00 0.00 36.82 34.96 1f21 h ILE 78 CO 0.07 0.20 -1.52 0.35 -0.69 0.00 0.00 178.15 176.57 1f21 n THR 79 N -4.66 0.26 0.00 -0.27 -2.24 0.10 -4.74 114.28 102.73 1f21 n THR 79 Ca 0.00 -0.49 0.00 0.00 -2.27 0.00 0.00 64.05 61.29 1f21 n THR 79 Cb 0.13 -0.11 0.00 0.00 -2.10 0.00 0.00 70.33 68.25 1f21 n THR 79 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1f21 n GLN 80 N -2.40 0.00 -0.13 -0.78 6.02 0.42 -5.01 117.38 115.50 1f21 n GLN 80 Ca -0.02 0.00 -0.26 0.00 -0.01 0.00 0.00 57.00 56.72 1f21 n GLN 80 Cb 0.55 -0.79 -0.11 0.00 1.02 0.00 0.00 30.24 30.91 1f21 n GLN 80 CO 0.00 0.00 0.00 0.91 -1.01 0.00 0.00 177.06 176.96 1f21 n TRP 81 N -2.50 0.08 -0.27 1.08 8.01 -0.52 -4.68 117.44 118.64 1f21 n TRP 81 Ca 0.00 0.03 0.03 0.00 -1.31 0.00 0.00 57.50 56.25 1f21 n TRP 81 Cb 0.42 -1.01 0.17 0.00 -2.01 0.00 0.00 31.31 28.88 1f21 n TRP 81 CO 0.00 0.00 0.00 0.82 -1.01 0.00 0.00 177.69 177.50 1f21 h ILE 82 N -0.65 0.81 -0.72 -0.99 2.04 -1.39 -0.90 117.51 115.72 1f21 h ILE 82 Ca -0.64 -0.21 -0.01 0.00 1.00 0.00 0.00 64.86 64.99 1f21 h ILE 82 Cb 1.71 0.13 -0.03 0.00 -0.74 0.00 0.00 36.82 37.89 1f21 h ILE 82 CO -0.30 0.11 0.40 1.12 0.00 0.00 0.00 178.15 179.49 1f21 h HIS 83 N 0.62 0.96 0.03 1.37 2.07 -1.85 -1.48 115.15 116.88 1f21 h HIS 83 Ca 0.39 -0.01 -0.23 0.00 -2.85 0.00 0.00 60.37 57.67 1f21 h HIS 83 Cb 0.46 -0.31 -0.00 0.00 2.57 0.00 0.00 27.41 30.12 1f21 h HIS 83 CO -0.10 0.66 -1.00 -0.91 -3.07 0.00 0.00 177.93 173.51 1f21 h ASN 84 N 0.99 0.39 -0.81 3.10 2.35 -1.70 -3.01 115.58 116.90 1f21 h ASN 84 Ca 0.25 -0.34 0.02 0.00 -0.55 0.00 0.00 56.30 55.68 1f21 h ASN 84 Cb 0.00 -0.12 -0.04 0.00 0.05 0.00 0.00 38.32 38.21 1f21 h ASN 84 CO -0.04 1.18 0.53 -0.50 -1.65 0.00 0.00 177.43 176.94 1f21 h TRP 85 N 0.14 1.00 -0.87 1.19 6.55 -0.76 -2.04 115.95 121.15 1f21 h TRP 85 Ca -0.08 0.02 -0.03 0.00 0.95 0.00 0.00 58.89 59.76 1f21 h TRP 85 Cb 1.66 -0.33 -0.04 0.00 -0.86 0.00 0.00 29.16 29.59 1f21 h TRP 85 CO 0.05 0.60 0.45 0.87 -1.05 0.00 0.00 178.44 179.36 1f21 h LYS 86 N 1.06 1.23 -0.44 0.49 1.57 -1.26 0.13 116.57 119.35 1f21 h LYS 86 Ca 0.31 -0.16 -0.01 0.00 -1.87 0.00 0.00 60.65 58.92 1f21 h LYS 86 Cb -0.06 -0.23 -0.02 0.00 0.08 0.00 0.00 32.23 31.99 1f21 h LYS 86 CO -0.09 0.93 0.23 0.87 -0.57 0.00 0.00 179.45 180.82 1f21 h LYS 87 N 1.23 0.60 -0.54 3.15 1.57 -1.25 -2.19 116.57 119.14 1f21 h LYS 87 Ca 0.30 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 59.02 1f21 h LYS 87 Cb 0.08 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.26 1f21 h LYS 87 CO -0.04 0.46 0.00 0.54 -0.57 0.00 0.00 179.45 179.83 1f21 n ARG 88 N -4.41 2.43 -2.46 3.15 1.74 -0.84 -4.92 116.66 111.35 1f21 n ARG 88 Ca 0.03 -1.74 -0.15 0.00 -0.77 0.00 0.00 57.85 55.23 1f21 n ARG 88 Cb 0.10 -1.52 0.00 0.00 -1.02 0.00 0.00 32.46 30.02 1f21 n ARG 88 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1f21 n GLY 89 N 1.00 -0.20 3.62 -0.13 0.00 -0.82 -3.07 105.19 105.59 1f21 n GLY 89 Ca 0.16 -0.23 -0.24 0.00 0.00 0.00 0.00 46.02 45.71 1f21 n GLY 89 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 1f21 n TRP 90 N -4.06 -2.80 -4.28 1.61 7.02 0.39 -4.99 117.44 110.34 1f21 n TRP 90 Ca -0.14 1.00 -0.19 0.00 -1.02 0.00 0.00 57.50 57.15 1f21 n TRP 90 Cb 0.61 -4.95 -0.13 0.00 -2.42 0.00 0.00 31.31 24.43 1f21 n TRP 90 CO 0.00 0.00 0.00 0.15 -2.02 0.00 0.00 177.69 175.82 1f21 s LYS 91 N -6.29 0.89 0.77 -0.99 -0.14 -1.17 -1.61 119.74 111.19 1f21 s LYS 91 Ca 0.56 -0.84 -0.10 0.00 -1.36 0.00 0.00 55.97 54.23 1f21 s LYS 91 Cb -0.25 -0.91 0.17 0.00 -1.68 0.00 0.00 37.83 35.16 1f21 s LYS 91 CO 0.74 0.21 1.05 0.25 -0.76 0.00 0.00 175.35 176.84 1f21 n THR 92 N 1.64 0.00 0.27 2.17 -2.24 -0.20 -4.84 114.28 111.07 1f21 n THR 92 Ca -0.19 -1.00 0.10 0.00 -2.27 0.00 0.00 64.05 60.68 1f21 n THR 92 Cb 0.54 -1.38 0.70 0.00 -2.10 0.00 0.00 70.33 68.08 1f21 n THR 92 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1f21 h ALA 93 N -1.43 1.83 -0.21 6.98 0.00 -1.99 -0.56 119.26 123.88 1f21 h ALA 93 Ca -0.34 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.55 1f21 h ALA 93 Cb 1.02 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.81 1f21 h ALA 93 CO 0.27 0.03 0.00 -0.40 0.00 0.00 0.00 179.25 179.15 1f21 n ASP 94 N -4.32 1.20 -0.65 0.00 3.85 -1.26 -4.91 116.55 110.46 1f21 n ASP 94 Ca -0.03 -1.92 -0.08 0.00 -0.71 0.00 0.00 54.79 52.04 1f21 n ASP 94 Cb 0.11 -0.14 -0.04 0.00 -1.35 0.00 0.00 41.12 39.71 1f21 n ASP 94 CO 0.00 0.00 0.00 0.29 -1.01 0.00 0.00 177.20 176.48 1f21 n LYS 95 N 0.13 -0.95 -3.06 0.11 4.76 -0.22 -5.02 118.16 113.92 1f21 n LYS 95 Ca 0.09 0.73 -0.31 0.00 -2.87 0.00 0.00 58.31 55.95 1f21 n LYS 95 Cb 0.20 -4.71 -0.05 0.00 -1.84 0.00 0.00 35.03 28.64 1f21 n LYS 95 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 1f21 s LYS 96 N -2.46 3.88 0.43 1.97 1.02 -1.26 -4.78 119.74 118.55 1f21 s LYS 96 Ca 0.00 0.53 -0.25 0.00 0.02 0.00 0.00 55.97 56.27 1f21 s LYS 96 Cb 0.00 -2.44 -0.09 0.00 -0.52 0.00 0.00 37.83 34.78 1f21 s LYS 96 CO 0.00 0.10 1.33 -2.30 -0.92 0.00 0.00 175.35 173.56 1f21 n PRO 97 N -0.73 2.04 -1.70 -1.68 -0.02 -1.26 -1.03 135.00 130.61 1f21 n PRO 97 Ca 0.03 0.73 -0.42 0.00 -2.02 0.00 0.00 63.50 61.81 1f21 n PRO 97 Cb 0.53 -2.47 -0.00 0.00 -0.02 0.00 0.00 33.50 31.54 1f21 n PRO 97 CO 0.00 0.00 0.00 0.28 1.98 0.00 0.00 175.50 177.76 1f21 n VAL 98 N -0.22 2.08 -1.70 -1.45 0.31 -0.63 -4.71 118.33 112.00 1f21 n VAL 98 Ca 0.06 -0.50 -0.43 0.00 -0.01 0.00 0.00 64.34 63.46 1f21 n VAL 98 Cb 0.40 -1.59 -0.03 0.00 -0.91 0.00 0.00 33.84 31.71 1f21 n VAL 98 CO 0.00 0.00 0.00 1.17 -1.32 0.00 0.00 176.83 176.68 1f21 n LYS 99 N 0.47 2.56 -2.47 5.55 4.81 -1.26 -1.88 118.16 125.94 1f21 n LYS 99 Ca 0.05 0.92 -0.17 0.00 -0.87 0.00 0.00 58.31 58.23 1f21 n LYS 99 Cb 0.37 -2.73 0.00 0.00 0.02 0.00 0.00 35.03 32.69 1f21 n LYS 99 CO 0.00 0.00 0.00 0.09 1.17 0.00 0.00 177.40 178.66 1f21 n ASN 100 N 3.58 -5.12 -0.16 3.14 3.02 -1.26 -4.89 115.26 113.57 1f21 n ASN 100 Ca 0.16 -0.07 0.08 0.00 -0.03 0.00 0.00 54.58 54.71 1f21 n ASN 100 Cb 0.33 -4.14 0.38 0.00 -0.61 0.00 0.00 39.78 35.74 1f21 n ASN 100 CO 0.00 0.00 0.00 1.62 -2.62 0.00 0.00 177.26 176.26 1f21 h VAL 101 N -0.30 0.99 -0.40 2.41 3.04 -1.74 -0.91 116.25 119.34 1f21 h VAL 101 Ca -0.42 -0.23 0.06 0.00 -1.01 0.00 0.00 66.70 65.10 1f21 h VAL 101 Cb 1.30 0.25 -0.05 0.00 -2.01 0.00 0.00 31.29 30.78 1f21 h VAL 101 CO 0.48 0.12 0.10 -2.24 -1.01 0.00 0.00 177.57 175.03 1f21 h ASP 102 N 0.68 0.07 0.36 3.17 2.03 -1.90 -0.35 116.42 120.48 1f21 h ASP 102 Ca 0.31 0.06 -0.23 0.00 -0.73 0.00 0.00 57.03 56.43 1f21 h ASP 102 Cb 0.33 0.06 0.00 0.00 -0.83 0.00 0.00 39.33 38.90 1f21 h ASP 102 CO -0.10 0.07 -0.98 -0.07 -1.03 0.00 0.00 179.24 177.13 1f21 h LEU 103 N 0.24 0.53 -0.85 0.15 3.38 -1.67 -2.04 115.31 115.05 1f21 h LEU 103 Ca 0.19 -0.44 -0.07 0.00 0.09 0.00 0.00 57.88 57.65 1f21 h LEU 103 Cb 0.20 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 40.76 1f21 h LEU 103 CO -0.22 1.25 0.12 -0.50 0.09 0.00 0.00 178.44 179.18 1f21 h TRP 104 N 0.22 1.02 -0.21 1.13 4.06 -0.98 0.13 115.95 121.33 1f21 h TRP 104 Ca -0.09 -0.12 -0.15 0.00 2.06 0.00 0.00 58.89 60.59 1f21 h TRP 104 Cb 1.63 -0.29 -0.01 0.00 -1.00 0.00 0.00 29.16 29.49 1f21 h TRP 104 CO 0.06 0.86 -0.51 1.96 -3.56 0.00 0.00 178.44 177.25 1f21 h GLN 105 N 0.93 0.58 -0.41 0.49 4.20 -1.06 -0.92 115.11 118.91 1f21 h GLN 105 Ca 0.19 -0.35 -0.12 0.00 0.06 0.00 0.00 58.65 58.44 1f21 h GLN 105 Cb 0.37 0.03 -0.01 0.00 0.30 0.00 0.00 27.48 28.17 1f21 h GLN 105 CO 0.01 0.95 -0.21 -0.09 -0.67 0.00 0.00 178.83 178.81 1f21 h ARG 106 N 0.46 0.82 -0.57 1.46 2.43 -1.02 -1.70 114.38 116.26 1f21 h ARG 106 Ca 0.02 -0.33 -0.05 0.00 -0.81 0.00 0.00 59.98 58.81 1f21 h ARG 106 Cb 1.04 -0.04 -0.02 0.00 -0.42 0.00 0.00 29.97 30.53 1f21 h ARG 106 CO 0.10 0.96 0.15 1.25 -1.51 0.00 0.00 179.97 180.91 1f21 h LEU 107 N 0.71 0.86 -1.08 3.80 5.85 -0.57 -1.30 115.31 123.57 1f21 h LEU 107 Ca 0.10 -0.23 -0.06 0.00 0.84 0.00 0.00 57.88 58.54 1f21 h LEU 107 Cb 0.74 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.52 1f21 h LEU 107 CO 0.06 0.86 0.04 -0.78 -0.34 0.00 0.00 178.44 178.28 1f21 h ASP 108 N 0.81 0.65 -0.26 1.25 -0.00 -0.91 -0.56 116.42 117.40 1f21 h ASP 108 Ca 0.18 -0.13 -0.14 0.00 -0.00 0.00 0.00 57.03 56.94 1f21 h ASP 108 Cb 0.33 -0.17 -0.01 0.00 -0.00 0.00 0.00 39.33 39.48 1f21 h ASP 108 CO 0.00 0.70 -0.35 0.00 -0.00 0.00 0.00 179.24 179.58 1f21 h ALA 109 N 1.39 0.73 0.00 -0.78 0.00 -1.10 -3.09 119.26 116.40 1f21 h ALA 109 Ca 0.14 -0.43 -0.09 0.00 0.00 0.00 0.00 54.91 54.53 1f21 h ALA 109 Cb 0.35 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 1f21 h ALA 109 CO 0.01 0.66 -0.43 0.00 0.00 0.00 0.00 179.25 179.49 1f21 h ALA 110 N 0.94 1.10 -3.00 0.00 0.00 -0.52 -3.40 119.26 114.38 1f21 h ALA 110 Ca 0.06 -0.39 0.00 0.00 0.00 0.00 0.00 54.91 54.58 1f21 h ALA 110 Cb 0.90 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.62 1f21 h ALA 110 CO 0.08 0.54 0.00 1.28 0.00 0.00 0.00 179.25 181.15 1f21 n LEU 111 N -3.75 1.52 0.00 0.00 4.77 -0.28 -4.66 117.00 114.60 1f21 n LEU 111 Ca -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 56.01 56.03 1f21 n LEU 111 Cb 0.50 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.59 1f21 n LEU 111 CO 0.38 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 177.05 1f21 n GLY 112 N 2.08 0.00 0.14 -0.72 0.00 -1.20 -1.01 105.19 104.48 1f21 n GLY 112 Ca 0.00 0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.09 1f21 n GLY 112 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1f21 n GLN 113 N -0.12 2.23 -4.41 1.61 7.27 -1.26 -5.01 117.38 117.69 1f21 n GLN 113 Ca 0.00 -0.33 -0.22 0.00 0.07 0.00 0.00 57.00 56.52 1f21 n GLN 113 Cb 0.00 -1.17 -0.10 0.00 2.41 0.00 0.00 30.24 31.38 1f21 n GLN 113 CO 0.00 0.00 0.00 -1.01 0.07 0.00 0.00 177.06 176.12 1f21 s HIS 114 N -2.03 2.04 -0.52 3.69 3.76 -0.18 -4.31 115.29 117.74 1f21 s HIS 114 Ca 0.08 -0.43 -0.17 0.00 -0.15 0.00 0.00 55.06 54.39 1f21 s HIS 114 Cb 0.11 -0.93 0.09 0.00 1.11 0.00 0.00 32.58 32.95 1f21 s HIS 114 CO 0.47 0.53 0.54 -0.65 -0.85 0.00 0.00 174.74 174.78 1f21 s GLN 115 N -3.35 3.03 -0.19 1.40 -0.21 -0.28 -4.99 119.66 115.06 1f21 s GLN 115 Ca 0.25 -1.32 -0.05 0.00 0.02 0.00 0.00 55.36 54.25 1f21 s GLN 115 Cb -0.04 -4.19 -0.03 0.00 1.00 0.00 0.00 33.01 29.75 1f21 s GLN 115 CO 0.11 -1.26 0.01 0.42 -2.12 0.00 0.00 175.29 172.45 1f21 s ILE 116 N 2.10 4.15 -0.34 1.08 1.01 -1.26 -0.78 121.20 127.15 1f21 s ILE 116 Ca 0.08 -0.25 -0.11 0.00 0.00 0.00 0.00 60.65 60.37 1f21 s ILE 116 Cb -0.24 -2.87 0.00 0.00 0.01 0.00 0.00 42.46 39.36 1f21 s ILE 116 CO 0.07 0.44 0.20 -0.75 0.00 0.00 0.00 174.94 174.90 1f21 s LYS 117 N 0.78 3.20 0.01 2.79 2.20 0.04 -5.00 119.74 123.77 1f21 s LYS 117 Ca 0.01 -0.83 -0.22 0.00 -0.36 0.00 0.00 55.97 54.57 1f21 s LYS 117 Cb -0.14 -3.71 -0.05 0.00 -1.51 0.00 0.00 37.83 32.42 1f21 s LYS 117 CO 0.02 -0.53 0.66 -1.58 -0.36 0.00 0.00 175.35 173.57 1f21 s TRP 118 N 1.63 3.69 -0.34 4.03 0.52 -1.26 -1.23 118.94 125.98 1f21 s TRP 118 Ca 0.04 1.30 -0.03 0.00 0.02 0.00 0.00 56.10 57.44 1f21 s TRP 118 Cb -0.18 -2.70 0.07 0.00 -1.15 0.00 0.00 33.47 29.51 1f21 s TRP 118 CO 0.08 0.30 0.09 -1.21 0.02 0.00 0.00 176.95 176.22 1f21 s GLU 119 N -0.06 2.32 -0.76 4.98 2.02 0.04 -4.93 118.70 122.30 1f21 s GLU 119 Ca 0.34 -1.43 -0.21 0.00 0.02 0.00 0.00 54.97 53.69 1f21 s GLU 119 Cb -0.19 -3.36 0.09 0.00 0.10 0.00 0.00 34.13 30.77 1f21 s GLU 119 CO 0.19 -0.78 1.04 -1.58 0.02 0.00 0.00 175.26 174.15 1f21 s TRP 120 N 1.24 2.82 0.35 1.61 0.52 -1.26 -1.90 118.94 122.33 1f21 s TRP 120 Ca -0.00 -0.85 -0.10 0.00 0.02 0.00 0.00 56.10 55.16 1f21 s TRP 120 Cb -0.21 -4.30 -0.07 0.00 -1.15 0.00 0.00 33.47 27.74 1f21 s TRP 120 CO -0.01 -1.60 0.71 0.14 0.02 0.00 0.00 176.95 176.20 1f21 s VAL 121 N 3.62 4.82 0.00 4.03 -7.23 -0.85 -4.98 120.40 119.81 1f21 s VAL 121 Ca 0.26 0.58 0.00 0.00 -1.81 0.00 0.00 61.98 61.01 1f21 s VAL 121 Cb -0.12 -3.70 0.00 0.00 0.56 0.00 0.00 36.38 33.12 1f21 s VAL 121 CO 0.03 -0.38 0.00 0.29 -0.31 0.00 0.00 175.10 174.72 1f21 n LYS 122 N -0.95 0.00 -3.68 4.82 5.02 -1.26 -4.11 118.16 118.00 1f21 n LYS 122 Ca 0.02 0.06 -0.24 0.00 -2.02 0.00 0.00 58.31 56.13 1f21 n LYS 122 Cb 0.54 -0.55 0.00 0.00 -0.02 0.00 0.00 35.03 34.99 1f21 n LYS 122 CO 0.00 0.00 0.00 0.20 -0.52 0.00 0.00 177.40 177.08 1f21 s GLY 123 N -2.86 2.21 0.17 0.72 0.00 -1.26 -4.92 107.32 101.38 1f21 s GLY 123 Ca 0.00 -1.54 0.07 0.00 0.00 0.00 0.00 44.72 43.25 1f21 s GLY 123 CO 0.00 -1.86 1.38 0.45 0.00 0.00 0.00 173.10 173.08 1f21 h HIS 124 N 0.69 0.06 -1.97 1.90 3.86 -1.97 -3.43 115.15 114.28 1f21 h HIS 124 Ca -0.36 -0.04 -0.63 0.00 -1.16 0.00 0.00 60.37 58.18 1f21 h HIS 124 Cb 1.29 -0.01 0.02 0.00 1.06 0.00 0.00 27.41 29.78 1f21 h HIS 124 CO 0.80 0.90 1.01 0.00 0.86 0.00 0.00 177.93 181.50 1f21 n ALA 125 N -2.39 0.71 -0.80 2.45 0.00 -1.26 -0.78 120.51 118.44 1f21 n ALA 125 Ca -0.01 0.33 0.00 0.00 0.00 0.00 0.00 53.44 53.75 1f21 n ALA 125 Cb 0.83 -2.43 0.00 0.00 0.00 0.00 0.00 19.45 17.86 1f21 n ALA 125 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1f21 n GLY 126 N 4.20 0.74 2.38 0.00 0.00 -1.26 -4.96 105.19 106.28 1f21 n GLY 126 Ca 0.22 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.99 1f21 n GLY 126 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1f21 n HIS 127 N -2.43 1.10 -0.18 1.61 -0.00 0.04 -4.99 115.22 110.38 1f21 n HIS 127 Ca 0.00 -3.77 -0.02 0.00 -0.00 0.00 0.00 57.72 53.92 1f21 n HIS 127 Cb 0.00 -0.33 0.19 0.00 -0.00 0.00 0.00 29.99 29.85 1f21 n HIS 127 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 1f21 h PRO 128 N 4.51 0.93 -0.30 -0.41 0.13 -1.93 -1.71 132.00 133.22 1f21 h PRO 128 Ca 0.15 -0.14 -0.13 0.00 -0.87 0.00 0.00 66.00 65.01 1f21 h PRO 128 Cb 0.81 -0.17 -0.01 0.00 0.13 0.00 0.00 31.00 31.76 1f21 h PRO 128 CO 0.58 0.75 -0.36 0.93 -0.23 0.00 0.00 178.00 179.67 1f21 h GLU 129 N 0.92 0.68 -0.59 0.86 3.07 -1.94 -1.29 114.58 116.29 1f21 h GLU 129 Ca 0.22 -0.33 -0.10 0.00 -0.50 0.00 0.00 59.36 58.65 1f21 h GLU 129 Cb 0.15 -0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 28.04 1f21 h GLU 129 CO -0.02 0.93 -0.01 -0.91 -1.40 0.00 0.00 179.01 177.60 1f21 h ASN 130 N 0.57 1.03 -0.87 1.42 4.21 -1.81 -0.13 115.58 119.99 1f21 h ASN 130 Ca 0.06 -0.29 -0.00 0.00 1.21 0.00 0.00 56.30 57.27 1f21 h ASN 130 Cb 0.88 -0.28 -0.04 0.00 -1.12 0.00 0.00 38.32 37.76 1f21 h ASN 130 CO 0.08 1.08 0.53 -0.08 -1.29 0.00 0.00 177.43 177.74 1f21 h GLU 131 N 0.96 1.18 -0.28 0.81 4.57 -1.15 -1.16 114.58 119.52 1f21 h GLU 131 Ca 0.17 -0.11 -0.12 0.00 -1.18 0.00 0.00 59.36 58.12 1f21 h GLU 131 Cb 0.56 -0.25 -0.01 0.00 -0.16 0.00 0.00 28.75 28.89 1f21 h GLU 131 CO 0.03 0.83 -0.32 -0.09 -1.18 0.00 0.00 179.01 178.28 1f21 h ARG 132 N 1.20 0.59 -0.79 1.92 2.43 -0.90 -1.28 114.38 117.55 1f21 h ARG 132 Ca 0.31 -0.26 -0.04 0.00 -0.81 0.00 0.00 59.98 59.18 1f21 h ARG 132 Cb -0.05 -0.01 -0.04 0.00 -0.42 0.00 0.00 29.97 29.45 1f21 h ARG 132 CO -0.06 0.84 0.33 0.00 -1.51 0.00 0.00 179.97 179.57 1f21 h ALA 133 N 1.15 1.10 -0.56 2.80 0.00 -0.65 -0.27 119.26 122.83 1f21 h ALA 133 Ca 0.06 -0.18 -0.03 0.00 0.00 0.00 0.00 54.91 54.75 1f21 h ALA 133 Cb 0.80 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 18.26 1f21 h ALA 133 CO 0.07 0.65 0.23 0.22 0.00 0.00 0.00 179.25 180.41 1f21 h ASP 134 N 1.14 0.77 -0.80 0.00 3.58 -0.89 -0.67 116.42 119.55 1f21 h ASP 134 Ca 0.26 -0.17 -0.00 0.00 0.42 0.00 0.00 57.03 57.55 1f21 h ASP 134 Cb 0.19 -0.20 -0.04 0.00 1.72 0.00 0.00 39.33 41.00 1f21 h ASP 134 CO -0.02 0.73 0.49 -0.33 -2.88 0.00 0.00 179.24 177.23 1f21 h GLU 135 N 0.77 1.08 -0.48 0.28 5.08 -0.58 -0.65 114.58 120.07 1f21 h GLU 135 Ca 0.19 -0.09 -0.01 0.00 -1.00 0.00 0.00 59.36 58.45 1f21 h GLU 135 Cb 0.19 -0.23 -0.02 0.00 0.50 0.00 0.00 28.75 29.19 1f21 h GLU 135 CO -0.02 0.75 0.27 -0.07 -1.00 0.00 0.00 179.01 178.95 1f21 h LEU 136 N 1.09 0.60 -0.52 1.33 3.38 -0.81 -1.37 115.31 119.00 1f21 h LEU 136 Ca 0.29 -0.08 -0.03 0.00 0.09 0.00 0.00 57.88 58.15 1f21 h LEU 136 Cb -0.06 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 40.51 1f21 h LEU 136 CO -0.06 0.50 0.19 0.00 0.09 0.00 0.00 178.44 179.17 1f21 h ALA 137 N 1.12 0.68 -0.40 1.53 0.00 -0.67 -1.65 119.26 119.86 1f21 h ALA 137 Ca 0.17 -0.17 -0.10 0.00 0.00 0.00 0.00 54.91 54.81 1f21 h ALA 137 Cb 0.03 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.60 1f21 h ALA 137 CO -0.03 0.31 -0.16 0.00 0.00 0.00 0.00 179.25 179.36 1f21 h ARG 138 N 0.71 0.75 -0.56 0.00 3.08 -1.03 -0.79 114.38 116.55 1f21 h ARG 138 Ca 0.17 -0.27 -0.09 0.00 0.07 0.00 0.00 59.98 59.86 1f21 h ARG 138 Cb 0.22 -0.05 -0.02 0.00 0.08 0.00 0.00 29.97 30.20 1f21 h ARG 138 CO -0.01 0.87 -0.01 0.00 -1.07 0.00 0.00 179.97 179.75 1f21 h ALA 139 N 1.14 0.92 -0.48 0.04 0.00 -1.02 -2.18 119.26 117.68 1f21 h ALA 139 Ca 0.11 -0.30 -0.10 0.00 0.00 0.00 0.00 54.91 54.62 1f21 h ALA 139 Cb 0.65 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.21 1f21 h ALA 139 CO 0.05 0.64 -0.09 0.00 0.00 0.00 0.00 179.25 179.84 1f21 h ALA 140 N 1.09 0.93 0.00 0.00 0.00 -1.03 -2.60 119.26 117.64 1f21 h ALA 140 Ca 0.16 -0.32 -0.06 0.00 0.00 0.00 0.00 54.91 54.69 1f21 h ALA 140 Cb 0.54 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 1f21 h ALA 140 CO 0.03 0.63 -0.27 0.00 0.00 0.00 0.00 179.25 179.63 1f21 h ALA 141 N 1.10 1.34 0.00 0.00 0.00 -0.87 -2.44 119.26 118.39 1f21 h ALA 141 Ca 0.13 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 54.80 1f21 h ALA 141 Cb 0.60 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1f21 h ALA 141 CO 0.04 0.34 -0.13 -1.33 0.00 0.00 0.00 179.25 178.16 1f21 n MET 142 N -3.91 0.04 -3.07 0.00 2.81 -0.85 -4.25 117.12 107.88 1f21 n MET 142 Ca -0.02 0.02 -0.19 0.00 -1.81 0.00 0.00 57.70 55.71 1f21 n MET 142 Cb 0.35 -1.54 -0.03 0.00 -0.71 0.00 0.00 33.22 31.29 1f21 n MET 142 CO 0.00 0.00 0.00 0.09 1.51 0.00 0.00 175.97 177.57 1f21 n ASN 143 N -1.60 -0.56 -4.78 7.83 3.02 -0.95 -5.10 115.26 113.12 1f21 n ASN 143 Ca 0.06 -2.90 -0.36 0.00 -0.03 0.00 0.00 54.58 51.35 1f21 n ASN 143 Cb 0.35 0.02 -0.05 0.00 -0.61 0.00 0.00 39.78 39.50 1f21 n ASN 143 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 1f21 s PRO 144 N -0.83 4.29 0.00 3.52 0.04 -1.05 -4.71 135.00 136.26 1f21 s PRO 144 Ca 0.34 1.43 0.00 0.00 0.04 0.00 0.00 61.00 62.81 1f21 s PRO 144 Cb 0.21 -2.59 0.00 0.00 0.04 0.00 0.00 34.50 32.16 1f21 s PRO 144 CO -0.14 -0.01 0.00 0.25 0.04 0.00 0.00 177.00 177.14 1f21 n THR 145 N 0.07 0.00 -3.89 1.26 -2.24 -0.67 -4.84 114.28 103.97 1f21 n THR 145 Ca 0.04 0.00 -0.23 0.00 -2.27 0.00 0.00 64.05 61.59 1f21 n THR 145 Cb 0.50 -0.13 -0.02 0.00 -2.10 0.00 0.00 70.33 68.58 1f21 n THR 145 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1f21 s LEU 146 N -2.67 4.29 -0.23 3.22 1.43 -0.31 -4.91 118.68 119.51 1f21 s LEU 146 Ca 0.00 0.15 -0.12 0.00 -1.03 0.00 0.00 54.13 53.13 1f21 s LEU 146 Cb 0.00 -2.93 -0.05 0.00 0.03 0.00 0.00 46.19 43.24 1f21 s LEU 146 CO 0.00 -0.06 0.21 -0.70 0.23 0.00 0.00 176.35 176.03 1f21 s GLU 147 N -3.81 4.10 -1.13 1.70 2.12 -1.26 -0.97 118.70 119.45 1f21 s GLU 147 Ca 0.35 -0.16 -0.17 0.00 0.36 0.00 0.00 54.97 55.35 1f21 s GLU 147 Cb -0.10 -3.53 0.12 0.00 0.26 0.00 0.00 34.13 30.88 1f21 s GLU 147 CO 0.30 0.06 1.43 0.34 -0.54 0.00 0.00 175.26 176.84 1f21 s ASP 148 N 1.00 6.82 0.48 -1.70 3.68 -1.26 -4.85 116.67 120.83 1f21 s ASP 148 Ca 0.10 -2.40 0.13 0.00 2.13 0.00 0.00 52.55 52.51 1f21 s ASP 148 Cb -0.14 -2.47 1.11 0.00 -1.45 0.00 0.00 42.92 39.97 1f21 s ASP 148 CO 0.05 -1.04 2.09 0.74 0.13 0.00 0.00 175.17 177.14 1f21 h THR 149 N 5.48 1.05 0.00 1.71 2.02 -1.95 -2.20 112.91 119.03 1f21 h THR 149 Ca 0.29 -0.18 0.00 0.00 0.77 0.00 0.00 66.41 67.29 1f21 h THR 149 Cb 0.93 0.95 0.00 0.00 -1.74 0.00 0.00 68.15 68.29 1f21 h THR 149 CO 1.29 0.06 0.00 0.61 0.37 0.00 0.00 175.52 177.85 1f21 n GLY 150 N -1.41 -1.44 3.72 2.16 0.00 -1.26 -4.83 105.19 102.12 1f21 n GLY 150 Ca -0.01 -0.10 -0.42 0.00 0.00 0.00 0.00 46.02 45.49 1f21 n GLY 150 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1f21 s TYR 151 N -2.96 3.10 -0.02 1.61 6.14 -0.83 -5.00 117.35 119.38 1f21 s TYR 151 Ca 0.15 0.72 0.04 0.00 0.64 0.00 0.00 57.07 58.61 1f21 s TYR 151 Cb 0.18 -3.85 -0.01 0.00 0.42 0.00 0.00 41.96 38.70 1f21 s TYR 151 CO 0.50 -3.12 -0.14 -0.65 0.64 0.00 0.00 175.55 172.79 1f21 s GLN 152 N 1.18 1.25 0.28 4.97 -0.21 -1.26 -5.09 119.66 120.77 1f21 s GLN 152 Ca 0.68 -0.48 -0.30 0.00 0.02 0.00 0.00 55.36 55.28 1f21 s GLN 152 Cb -0.41 -1.16 -0.12 0.00 1.00 0.00 0.00 33.01 32.31 1f21 s GLN 152 CO 0.31 0.25 1.50 0.28 -2.12 0.00 0.00 175.29 175.51 1f21 n VAL 153 N 2.95 1.09 -0.74 1.09 0.31 -1.26 -5.07 118.33 116.70 1f21 n VAL 153 Ca -0.16 -0.27 0.00 0.00 -0.01 0.00 0.00 64.34 63.90 1f21 n VAL 153 Cb 0.54 -1.76 0.00 0.00 -0.91 0.00 0.00 33.84 31.72 1f21 n VAL 153 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72