#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3cd6 s GLN 2 N 0.00 4.38 -0.07 3.17 -1.52 -1.26 -2.68 119.66 121.69 3cd6 s GLN 2 Ca 0.00 0.86 -0.00 0.00 -1.95 0.00 0.00 55.36 54.27 3cd6 s GLN 2 Cb 0.00 -3.34 0.02 0.00 -0.22 0.00 0.00 33.01 29.47 3cd6 s GLN 2 CO 0.00 0.35 -0.04 1.41 -0.25 0.00 0.00 175.29 176.76 3cd6 s MET 3 N -0.20 0.92 0.46 2.91 1.75 -0.25 -4.95 119.30 119.94 3cd6 s MET 3 Ca 0.34 -0.07 -0.23 0.00 -1.25 0.00 0.00 55.69 54.47 3cd6 s MET 3 Cb -0.19 -1.05 -0.07 0.00 2.84 0.00 0.00 34.83 36.35 3cd6 s MET 3 CO 0.19 -0.19 1.22 -1.25 -0.65 0.00 0.00 175.02 174.34 3cd6 s PRO 4 N 1.43 3.71 -0.08 4.11 0.04 -1.26 -1.55 135.00 141.40 3cd6 s PRO 4 Ca -0.03 1.91 -0.14 0.00 0.04 0.00 0.00 61.00 62.78 3cd6 s PRO 4 Cb -0.13 -2.46 -0.11 0.00 0.04 0.00 0.00 34.50 31.84 3cd6 s PRO 4 CO -0.03 -0.63 0.52 -0.09 0.04 0.00 0.00 177.00 176.81 3cd6 h ARG 5 N 2.10 -0.16 -4.68 4.56 9.65 -1.71 -3.42 114.38 120.71 3cd6 h ARG 5 Ca -0.50 0.01 -0.68 0.00 -1.10 0.00 0.00 59.98 57.72 3cd6 h ARG 5 Cb 1.25 0.04 -0.36 0.00 -1.39 0.00 0.00 29.97 29.51 3cd6 h ARG 5 CO 0.60 0.17 -0.68 1.03 2.80 0.00 0.00 179.97 183.89 3cd6 s ARG 6 N -2.59 1.99 0.19 0.20 0.52 -1.26 -0.98 118.95 117.03 3cd6 s ARG 6 Ca -0.09 -1.63 0.03 0.00 -0.52 0.00 0.00 55.73 53.53 3cd6 s ARG 6 Cb -0.00 -3.27 -0.05 0.00 0.52 0.00 0.00 34.95 32.15 3cd6 s ARG 6 CO 0.31 -0.84 -0.02 -0.59 0.02 0.00 0.00 175.30 174.18 3cd6 s PHE 7 N 1.09 1.35 -0.33 -0.53 -0.12 -1.06 -4.90 117.98 113.49 3cd6 s PHE 7 Ca 0.03 -0.94 -0.21 0.00 -0.05 0.00 0.00 56.93 55.76 3cd6 s PHE 7 Cb -0.20 -0.76 -0.00 0.00 -0.63 0.00 0.00 43.02 41.42 3cd6 s PHE 7 CO -0.05 -0.10 0.69 -0.80 -0.05 0.00 0.00 175.22 174.92 3cd6 s ASN 8 N -3.22 6.52 0.30 1.98 0.01 -1.26 -0.78 114.94 118.48 3cd6 s ASN 8 Ca 0.24 0.37 -0.04 0.00 -0.71 0.00 0.00 52.86 52.72 3cd6 s ASN 8 Cb 0.05 -2.36 -0.01 0.00 0.41 0.00 0.00 41.25 39.35 3cd6 s ASN 8 CO 0.05 -0.59 0.42 0.28 -1.51 0.00 0.00 177.10 175.75 3cd6 s THR 9 N 2.80 0.00 0.43 1.60 -1.32 -0.78 -4.97 115.64 113.39 3cd6 s THR 9 Ca 0.27 -1.62 -0.24 0.00 -1.21 0.00 0.00 61.69 58.89 3cd6 s THR 9 Cb -0.14 -2.51 -0.08 0.00 -1.51 0.00 0.00 72.50 68.26 3cd6 s THR 9 CO 0.14 0.00 1.14 -0.47 -2.21 0.00 0.00 174.62 173.21 3cd6 s TYR 10 N -3.46 3.03 -0.25 9.09 5.04 -1.26 -2.04 117.35 127.50 3cd6 s TYR 10 Ca 0.30 1.57 0.01 0.00 -2.44 0.00 0.00 57.07 56.51 3cd6 s TYR 10 Cb 0.01 -3.32 0.07 0.00 0.35 0.00 0.00 41.96 39.07 3cd6 s TYR 10 CO 0.17 -1.23 -0.05 0.00 -1.34 0.00 0.00 175.55 173.10 3cd6 n PRO 12 N 4.59 0.48 -0.11 0.00 -0.04 -1.26 -1.51 135.00 137.14 3cd6 n PRO 12 Ca -0.10 0.02 -0.23 0.00 -0.04 0.00 0.00 63.50 63.14 3cd6 n PRO 12 Cb 0.43 -1.50 -0.11 0.00 -0.04 0.00 0.00 33.50 32.28 3cd6 n PRO 12 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 3cd6 n HIS 13 N -1.04 0.27 0.91 0.54 8.25 -1.26 -4.48 115.22 118.42 3cd6 n HIS 13 Ca 0.12 0.08 0.12 0.00 -0.26 0.00 0.00 57.72 57.78 3cd6 n HIS 13 Cb 0.06 -1.03 0.28 0.00 1.12 0.00 0.00 29.99 30.43 3cd6 n HIS 13 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3cd6 n ASN 15 N -1.63 -5.35 -3.30 0.00 2.85 -0.57 -4.98 115.26 102.28 3cd6 n ASN 15 Ca 0.05 0.18 -0.13 0.00 -0.11 0.00 0.00 54.58 54.57 3cd6 n ASN 15 Cb 0.36 -4.45 -0.03 0.00 1.24 0.00 0.00 39.78 36.90 3cd6 n ASN 15 CO 0.00 0.00 0.00 -1.83 -2.11 0.00 0.00 177.26 173.32 3cd6 s GLU 16 N -4.37 1.91 -0.42 1.20 -1.05 -1.23 -5.01 118.70 109.73 3cd6 s GLU 16 Ca 0.00 -1.65 -0.19 0.00 -0.15 0.00 0.00 54.97 52.98 3cd6 s GLU 16 Cb 0.00 0.47 0.02 0.00 -0.44 0.00 0.00 34.13 34.18 3cd6 s GLU 16 CO 0.00 -0.81 0.52 -1.01 0.95 0.00 0.00 175.26 174.91 3cd6 s HIS 17 N -3.07 3.13 0.23 4.83 3.76 -1.26 -2.14 115.29 120.77 3cd6 s HIS 17 Ca 0.27 -0.20 0.04 0.00 -0.15 0.00 0.00 55.06 55.02 3cd6 s HIS 17 Cb -0.01 -3.06 -0.01 0.00 1.11 0.00 0.00 32.58 30.61 3cd6 s HIS 17 CO 0.18 -0.74 0.14 1.04 -0.85 0.00 0.00 174.74 174.51 3cd6 n GLN 18 N 5.85 0.43 -2.41 1.40 6.02 -0.86 -4.92 117.38 122.89 3cd6 n GLN 18 Ca -0.05 -2.12 -0.41 0.00 -0.01 0.00 0.00 57.00 54.41 3cd6 n GLN 18 Cb 0.48 1.51 -0.04 0.00 1.02 0.00 0.00 30.24 33.21 3cd6 n GLN 18 CO 0.00 0.00 0.00 -2.00 -1.01 0.00 0.00 177.06 174.05 3cd6 s GLU 19 N -2.90 4.54 -0.07 -1.09 2.12 -1.26 -1.87 118.70 118.17 3cd6 s GLU 19 Ca 0.20 1.85 0.02 0.00 0.36 0.00 0.00 54.97 57.41 3cd6 s GLU 19 Cb 0.01 -3.22 0.01 0.00 0.26 0.00 0.00 34.13 31.19 3cd6 s GLU 19 CO 0.14 0.02 -0.12 -1.01 -0.54 0.00 0.00 175.26 173.75 3cd6 s HIS 20 N -0.47 1.51 -0.18 5.30 3.76 0.04 -1.61 115.29 123.64 3cd6 s HIS 20 Ca 0.50 -0.58 -0.20 0.00 -0.15 0.00 0.00 55.06 54.62 3cd6 s HIS 20 Cb -0.32 -1.11 -0.03 0.00 1.11 0.00 0.00 32.58 32.22 3cd6 s HIS 20 CO 0.39 -0.31 0.58 -2.00 -0.85 0.00 0.00 174.74 172.55 3cd6 s GLU 21 N 0.76 4.24 -0.48 1.40 2.12 0.13 -2.55 118.70 124.32 3cd6 s GLU 21 Ca -0.13 0.56 -0.18 0.00 0.36 0.00 0.00 54.97 55.58 3cd6 s GLU 21 Cb -0.16 -3.54 0.06 0.00 0.26 0.00 0.00 34.13 30.75 3cd6 s GLU 21 CO 0.03 -0.14 0.52 0.08 -0.54 0.00 0.00 175.26 175.21 3cd6 s VAL 22 N 1.57 5.02 0.13 3.70 1.01 -0.15 -1.55 120.40 130.13 3cd6 s VAL 22 Ca 0.28 -0.66 0.10 0.00 0.00 0.00 0.00 61.98 61.70 3cd6 s VAL 22 Cb -0.16 -4.21 -0.04 0.00 0.00 0.00 0.00 36.38 31.98 3cd6 s VAL 22 CO 0.11 -0.68 -0.25 -0.70 0.00 0.00 0.00 175.10 173.58 3cd6 s GLU 23 N 2.24 1.33 0.07 2.72 2.12 -0.93 -4.85 118.70 121.39 3cd6 s GLU 23 Ca 0.11 -1.33 -0.28 0.00 0.36 0.00 0.00 54.97 53.83 3cd6 s GLU 23 Cb -0.21 -1.73 -0.05 0.00 0.26 0.00 0.00 34.13 32.41 3cd6 s GLU 23 CO 0.10 0.40 0.90 0.15 -0.54 0.00 0.00 175.26 176.27 3cd6 s LYS 24 N -2.14 4.61 -0.79 4.30 1.02 -1.26 -0.85 119.74 124.63 3cd6 s LYS 24 Ca 0.13 1.31 -0.26 0.00 0.02 0.00 0.00 55.97 57.17 3cd6 s LYS 24 Cb -0.10 -3.39 0.02 0.00 -0.52 0.00 0.00 37.83 33.84 3cd6 s LYS 24 CO 0.06 0.19 1.50 0.08 -0.92 0.00 0.00 175.35 176.26 3cd6 s VAL 25 N 0.15 3.66 -0.01 3.17 1.01 -1.15 -4.89 120.40 122.35 3cd6 s VAL 25 Ca 0.45 0.04 -0.30 0.00 0.00 0.00 0.00 61.98 62.17 3cd6 s VAL 25 Cb -0.22 -4.66 -0.04 0.00 0.00 0.00 0.00 36.38 31.45 3cd6 s VAL 25 CO 0.27 -1.60 1.25 -0.13 0.00 0.00 0.00 175.10 174.90 3cd6 s ARG 26 N 5.97 4.35 -0.31 2.72 0.52 -1.26 -4.94 118.95 126.00 3cd6 s ARG 26 Ca 0.47 1.77 -0.27 0.00 -0.52 0.00 0.00 55.73 57.18 3cd6 s ARG 26 Cb -0.07 -3.51 -0.05 0.00 0.52 0.00 0.00 34.95 31.84 3cd6 s ARG 26 CO 0.09 -0.43 2.22 -1.12 0.02 0.00 0.00 175.30 176.08 3cd6 s SER 27 N 1.47 5.22 0.13 0.23 0.01 -1.26 -4.94 113.70 114.56 3cd6 s SER 27 Ca 0.59 1.58 -0.31 0.00 1.31 0.00 0.00 55.95 59.12 3cd6 s SER 27 Cb -0.28 -2.51 -0.09 0.00 0.21 0.00 0.00 66.02 63.36 3cd6 s SER 27 CO 0.25 -2.19 1.48 -0.83 0.41 0.00 0.00 173.24 172.36 3cd6 s GLY 28 N 9.10 1.78 0.29 3.44 0.00 -1.26 -4.96 107.32 115.72 3cd6 s GLY 28 Ca 0.97 1.21 -0.29 0.00 0.00 0.00 0.00 44.72 46.62 3cd6 s GLY 28 CO 0.32 2.50 1.13 -2.13 0.00 0.00 0.00 173.10 174.92 3cd6 n ARG 29 N 4.14 1.61 -2.18 2.90 0.63 -1.26 -4.97 116.66 117.53 3cd6 n ARG 29 Ca 0.13 0.57 -0.35 0.00 -0.92 0.00 0.00 57.85 57.27 3cd6 n ARG 29 Cb 0.41 -2.02 0.01 0.00 0.45 0.00 0.00 32.46 31.31 3cd6 n ARG 29 CO 0.00 0.00 0.00 -0.65 -2.51 0.00 0.00 177.63 174.47 3cd6 s GLN 30 N -1.50 3.23 -0.14 -0.14 -0.21 -1.26 -5.02 119.66 114.62 3cd6 s GLN 30 Ca 0.59 1.69 -0.26 0.00 0.02 0.00 0.00 55.36 57.40 3cd6 s GLN 30 Cb -0.67 -1.98 -0.23 0.00 1.00 0.00 0.00 33.01 31.13 3cd6 s GLN 30 CO 0.59 -0.97 0.66 1.79 -2.12 0.00 0.00 175.29 175.25 3cd6 h THR 31 N 1.10 1.59 0.00 -0.19 1.35 -2.04 -3.49 112.91 111.23 3cd6 h THR 31 Ca -0.50 -2.23 0.00 0.00 -0.55 0.00 0.00 66.41 63.13 3cd6 h THR 31 Cb 1.27 3.04 0.00 0.00 -1.73 0.00 0.00 68.15 70.74 3cd6 h THR 31 CO 0.56 0.54 0.00 0.61 -0.25 0.00 0.00 175.52 176.98 3cd6 n GLY 32 N 1.61 0.69 0.00 5.82 0.00 -1.26 -4.93 105.19 107.12 3cd6 n GLY 32 Ca -0.11 -0.15 0.04 0.00 0.00 0.00 0.00 46.02 45.80 3cd6 n GLY 32 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 3cd6 n MET 33 N -2.58 2.26 -0.67 1.61 2.81 -1.26 -4.88 117.12 114.41 3cd6 n MET 33 Ca 0.00 -0.04 -0.32 0.00 -1.81 0.00 0.00 57.70 55.53 3cd6 n MET 33 Cb 0.00 -1.05 0.18 0.00 -0.71 0.00 0.00 33.22 31.63 3cd6 n MET 33 CO 0.00 0.00 0.00 1.63 1.51 0.00 0.00 175.97 179.11 3cd6 n LYS 34 N -1.50 -1.30 0.08 0.03 4.01 -1.26 -4.80 118.16 113.43 3cd6 n LYS 34 Ca 0.00 -0.35 0.05 0.00 -0.51 0.00 0.00 58.31 57.50 3cd6 n LYS 34 Cb 0.18 -1.91 0.49 0.00 -0.51 0.00 0.00 35.03 33.28 3cd6 n LYS 34 CO 0.00 0.00 0.00 2.35 -1.11 0.00 0.00 177.40 178.64 3cd6 h TRP 35 N -2.04 0.35 0.00 2.13 7.01 -1.99 -2.44 115.95 118.97 3cd6 h TRP 35 Ca -0.51 0.01 -0.14 0.00 2.11 0.00 0.00 58.89 60.35 3cd6 h TRP 35 Cb 1.32 -0.12 -0.02 0.00 -2.10 0.00 0.00 29.16 28.25 3cd6 h TRP 35 CO 0.28 0.23 -0.67 0.97 -2.79 0.00 0.00 178.44 176.46 3cd6 h ILE 36 N 0.37 1.41 0.00 2.65 6.09 -1.98 -1.67 117.51 124.38 3cd6 h ILE 36 Ca 0.10 -2.34 -0.10 0.00 -1.37 0.00 0.00 64.86 61.15 3cd6 h ILE 36 Cb -0.02 2.29 -0.01 0.00 0.47 0.00 0.00 36.82 39.54 3cd6 h ILE 36 CO -0.02 0.66 -0.47 0.44 -3.07 0.00 0.00 178.15 175.68 3cd6 h ASP 37 N 0.00 0.00 1.14 2.19 3.32 -1.79 -2.44 116.42 118.84 3cd6 h ASP 37 Ca -0.01 0.00 -0.13 0.00 0.02 0.00 0.00 57.03 56.91 3cd6 h ASP 37 Cb 1.23 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.76 3cd6 h ASP 37 CO 0.09 0.47 -0.91 0.03 -1.72 0.00 0.00 179.24 177.20 3cd6 h ARG 38 N 0.00 0.00 0.00 3.56 3.08 -1.40 -3.28 114.38 116.34 3cd6 h ARG 38 Ca -0.00 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.03 3cd6 h ARG 38 Cb 1.23 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 31.28 3cd6 h ARG 38 CO 0.06 0.42 -0.12 0.37 -1.07 0.00 0.00 179.97 179.62 3cd6 h GLN 39 N 0.00 0.00 0.00 0.04 4.15 -1.12 -2.81 115.11 115.37 3cd6 h GLN 39 Ca -0.07 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.35 3cd6 h GLN 39 Cb 1.47 0.00 0.00 0.00 0.21 0.00 0.00 27.48 29.16 3cd6 h GLN 39 CO 0.06 0.05 -0.28 -2.13 -1.93 0.00 0.00 178.83 174.60 3cd6 n ARG 40 N -3.08 0.26 0.00 1.69 0.63 -0.94 -1.39 116.66 113.83 3cd6 n ARG 40 Ca 0.03 0.15 0.11 0.00 -0.92 0.00 0.00 57.85 57.22 3cd6 n ARG 40 Cb 0.55 -1.74 -0.04 0.00 0.45 0.00 0.00 32.46 31.69 3cd6 n ARG 40 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51 3cd6 n GLU 41 N -2.15 0.18 -0.08 -0.14 1.02 -1.14 -4.02 120.64 114.30 3cd6 n GLU 41 Ca 0.05 -0.14 -0.16 0.00 -0.02 0.00 0.00 57.16 56.89 3cd6 n GLU 41 Cb 0.43 -1.50 -0.05 0.00 -0.02 0.00 0.00 31.44 30.30 3cd6 n GLU 41 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 3cd6 n ARG 42 N -1.29 0.40 0.00 3.49 1.74 -1.07 -4.67 116.66 115.26 3cd6 n ARG 42 Ca 0.05 0.17 0.14 0.00 -0.77 0.00 0.00 57.85 57.44 3cd6 n ARG 42 Cb 0.35 -1.18 0.65 0.00 -1.02 0.00 0.00 32.46 31.26 3cd6 n ARG 42 CO 0.00 0.00 0.00 0.09 -1.52 0.00 0.00 177.63 176.20 3cd6 n ASN 43 N -3.98 0.00 -4.64 0.55 3.02 -0.49 -4.82 115.26 104.89 3cd6 n ASN 43 Ca -0.28 0.26 -0.40 0.00 -0.03 0.00 0.00 54.58 54.12 3cd6 n ASN 43 Cb 0.63 -0.42 -0.06 0.00 -0.61 0.00 0.00 39.78 39.32 3cd6 n ASN 43 CO 0.00 0.00 0.00 -0.44 -2.62 0.00 0.00 177.26 174.20 3cd6 s SER 44 N -2.83 6.65 0.00 6.41 0.01 -1.26 -4.86 113.70 117.82 3cd6 s SER 44 Ca 0.19 0.79 0.00 0.00 1.31 0.00 0.00 55.95 58.24 3cd6 s SER 44 Cb 0.19 -2.35 0.00 0.00 0.21 0.00 0.00 66.02 64.07 3cd6 s SER 44 CO 0.49 -0.33 0.00 0.61 0.41 0.00 0.00 173.24 174.41 3cd6 n GLY 45 N 3.95 3.89 3.73 3.44 0.00 -1.26 -4.95 105.19 114.00 3cd6 n GLY 45 Ca -0.00 -0.80 -0.42 0.00 0.00 0.00 0.00 46.02 44.80 3cd6 n GLY 45 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3cd6 s ILE 46 N -1.23 2.10 0.00 -0.61 1.01 -1.26 -4.73 121.20 116.48 3cd6 s ILE 46 Ca 0.00 0.08 0.00 0.00 0.00 0.00 0.00 60.65 60.73 3cd6 s ILE 46 Cb 0.00 -3.05 0.00 0.00 0.01 0.00 0.00 42.46 39.42 3cd6 s ILE 46 CO 0.00 0.01 0.00 0.61 0.00 0.00 0.00 174.94 175.56 3cd6 n GLY 47 N 3.15 0.38 3.83 6.18 0.00 -1.26 -4.89 105.19 112.59 3cd6 n GLY 47 Ca 0.12 -0.97 -0.32 0.00 0.00 0.00 0.00 46.02 44.85 3cd6 n GLY 47 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3cd6 s ASN 48 N -4.00 6.32 0.00 1.61 2.47 -1.26 -5.01 114.94 115.07 3cd6 s ASN 48 Ca 0.00 1.65 0.00 0.00 0.42 0.00 0.00 52.86 54.93 3cd6 s ASN 48 Cb 0.00 -2.52 0.00 0.00 -1.45 0.00 0.00 41.25 37.28 3cd6 s ASN 48 CO 0.00 -0.80 0.01 0.47 -3.72 0.00 0.00 177.10 173.07 3cd6 n ASP 49 N -1.78 0.03 0.00 -4.21 8.00 -1.26 -4.78 116.55 112.54 3cd6 n ASP 49 Ca 0.07 -0.35 0.00 0.00 0.71 0.00 0.00 54.79 55.22 3cd6 n ASP 49 Cb 0.54 0.62 0.00 0.00 -0.02 0.00 0.00 41.12 42.25 3cd6 n ASP 49 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3cd6 n GLY 50 N 0.62 1.25 0.21 0.44 0.00 -1.26 -4.22 105.19 102.22 3cd6 n GLY 50 Ca 0.00 -0.63 0.14 0.00 0.00 0.00 0.00 46.02 45.53 3cd6 n GLY 50 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3cd6 h LYS 51 N 0.00 0.00 0.00 1.61 2.10 -2.00 -2.98 116.57 115.30 3cd6 h LYS 51 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3cd6 h LYS 51 Cb 0.00 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.33 3cd6 h LYS 51 CO 0.00 0.00 -0.60 1.19 -2.00 0.00 0.00 179.45 178.04 3cd6 n PHE 52 N -2.86 0.24 0.80 0.07 3.01 -1.26 -3.42 117.46 114.03 3cd6 n PHE 52 Ca 0.03 0.07 0.12 0.00 1.01 0.00 0.00 57.45 58.68 3cd6 n PHE 52 Cb 0.42 -0.43 0.15 0.00 -0.01 0.00 0.00 39.48 39.61 3cd6 n PHE 52 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 3cd6 n SER 53 N -1.78 0.61 -4.68 4.37 7.64 -1.13 -4.88 113.62 113.76 3cd6 n SER 53 Ca 0.04 -0.22 -0.42 0.00 1.01 0.00 0.00 58.87 59.28 3cd6 n SER 53 Cb 0.39 0.43 -0.03 0.00 -1.01 0.00 0.00 64.21 63.99 3cd6 n SER 53 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 3cd6 s LYS 54 N -3.09 4.38 0.13 1.43 1.02 -1.20 -4.99 119.74 117.43 3cd6 s LYS 54 Ca 0.08 1.27 -0.02 0.00 0.02 0.00 0.00 55.97 57.32 3cd6 s LYS 54 Cb 0.16 -3.55 -0.05 0.00 -0.52 0.00 0.00 37.83 33.87 3cd6 s LYS 54 CO 0.74 -0.32 0.32 0.14 -0.92 0.00 0.00 175.35 175.30 3cd6 s VAL 55 N 2.08 5.26 0.04 3.17 -7.23 -1.26 -5.04 120.40 117.43 3cd6 s VAL 55 Ca 0.45 -0.25 -0.27 0.00 -1.81 0.00 0.00 61.98 60.10 3cd6 s VAL 55 Cb -0.18 -3.66 -0.14 0.00 0.56 0.00 0.00 36.38 32.97 3cd6 s VAL 55 CO 0.16 0.02 0.67 -2.65 -0.31 0.00 0.00 175.10 172.98 3cd6 n PRO 56 N -0.05 0.00 -2.11 4.82 -0.02 -1.26 -5.00 135.00 131.38 3cd6 n PRO 56 Ca -0.04 0.00 -0.25 0.00 -2.02 0.00 0.00 63.50 61.19 3cd6 n PRO 56 Cb 0.52 -0.99 0.16 0.00 -0.02 0.00 0.00 33.50 33.17 3cd6 n PRO 56 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3cd6 n GLY 57 N 1.20 -0.55 2.79 -1.23 0.00 -1.26 -5.11 105.19 101.04 3cd6 n GLY 57 Ca 0.14 -1.85 -0.23 0.00 0.00 0.00 0.00 46.02 44.08 3cd6 n GLY 57 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3cd6 n GLY 58 N -2.87 -2.53 3.33 -0.02 0.00 -1.26 -5.11 105.19 96.73 3cd6 n GLY 58 Ca 0.16 -1.51 -0.19 0.00 0.00 0.00 0.00 46.02 44.47 3cd6 n GLY 58 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3cd6 s ASP 59 N -3.96 2.54 0.09 1.61 1.01 -1.26 -5.14 116.67 111.56 3cd6 s ASP 59 Ca 0.56 -0.95 -0.23 0.00 0.71 0.00 0.00 52.55 52.65 3cd6 s ASP 59 Cb -0.05 -0.13 -0.07 0.00 1.01 0.00 0.00 42.92 43.68 3cd6 s ASP 59 CO 0.43 -0.12 0.68 -0.75 0.21 0.00 0.00 175.17 175.62 3cd6 s LYS 60 N -3.26 4.41 0.00 8.23 2.47 -1.26 -4.95 119.74 125.38 3cd6 s LYS 60 Ca 0.19 0.95 0.00 0.00 -1.56 0.00 0.00 55.97 55.55 3cd6 s LYS 60 Cb -0.03 -3.28 0.00 0.00 -1.46 0.00 0.00 37.83 33.06 3cd6 s LYS 60 CO 0.06 0.51 0.55 -0.35 0.16 0.00 0.00 175.35 176.28 3cd6 n PRO 61 N 2.01 0.00 -3.66 4.03 -0.04 -1.26 -4.35 135.00 131.73 3cd6 n PRO 61 Ca -0.07 0.15 -0.08 0.00 -0.04 0.00 0.00 63.50 63.47 3cd6 n PRO 61 Cb 0.50 -1.63 -0.08 0.00 -0.04 0.00 0.00 33.50 32.24 3cd6 n PRO 61 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 3cd6 s THR 62 N -2.10 -0.15 0.52 0.52 2.01 -1.26 -5.07 115.64 110.11 3cd6 s THR 62 Ca 0.00 0.04 -0.02 0.00 0.31 0.00 0.00 61.69 62.02 3cd6 s THR 62 Cb 0.00 -0.85 0.00 0.00 0.01 0.00 0.00 72.50 71.66 3cd6 s THR 62 CO 0.00 0.02 0.78 -0.54 -0.69 0.00 0.00 174.62 174.19 3cd6 s LYS 63 N 1.76 2.97 0.00 4.92 -0.14 -1.26 -4.91 119.74 123.07 3cd6 s LYS 63 Ca -0.09 -0.28 0.00 0.00 -1.36 0.00 0.00 55.97 54.24 3cd6 s LYS 63 Cb -0.07 -2.42 0.00 0.00 -1.68 0.00 0.00 37.83 33.65 3cd6 s LYS 63 CO -0.17 -0.49 0.00 1.63 -0.76 0.00 0.00 175.35 175.56 3cd6 n LYS 64 N -2.32 2.94 -3.80 1.68 5.02 -1.26 -1.97 118.16 118.45 3cd6 n LYS 64 Ca 0.03 0.00 -0.29 0.00 -2.02 0.00 0.00 58.31 56.03 3cd6 n LYS 64 Cb 0.58 0.00 -0.16 0.00 -0.02 0.00 0.00 35.03 35.43 3cd6 n LYS 64 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 3cd6 s THR 65 N 0.69 0.97 -1.07 -0.18 2.01 -1.21 -4.00 115.64 112.86 3cd6 s THR 65 Ca 0.00 -1.09 -0.11 0.00 0.31 0.00 0.00 61.69 60.81 3cd6 s THR 65 Cb 0.00 -1.51 0.26 0.00 0.01 0.00 0.00 72.50 71.26 3cd6 s THR 65 CO 0.00 -0.36 1.08 -0.62 -0.69 0.00 0.00 174.62 174.02 3cd6 s ASP 66 N 1.62 7.19 0.30 3.53 2.15 -1.26 -4.18 116.67 126.02 3cd6 s ASP 66 Ca 0.02 -3.35 0.08 0.00 0.43 0.00 0.00 52.55 49.73 3cd6 s ASP 66 Cb -0.18 -2.23 -0.03 0.00 -0.30 0.00 0.00 42.92 40.18 3cd6 s ASP 66 CO -0.14 -0.39 0.19 -0.76 -0.17 0.00 0.00 175.17 173.90 3cd6 s LEU 67 N -0.68 3.57 -0.12 -1.34 1.43 -1.26 -2.92 118.68 117.36 3cd6 s LEU 67 Ca 0.29 -0.47 -0.00 0.00 -1.03 0.00 0.00 54.13 52.92 3cd6 s LEU 67 Cb -0.09 -2.12 0.03 0.00 0.03 0.00 0.00 46.19 44.04 3cd6 s LEU 67 CO -0.08 -0.18 -0.07 -0.75 0.23 0.00 0.00 176.35 175.51 3cd6 s LYS 68 N -3.87 1.47 -0.67 1.70 2.20 -0.03 -4.69 119.74 115.85 3cd6 s LYS 68 Ca 0.36 -0.27 -0.16 0.00 -0.36 0.00 0.00 55.97 55.54 3cd6 s LYS 68 Cb -0.06 -1.62 0.16 0.00 -1.51 0.00 0.00 37.83 34.79 3cd6 s LYS 68 CO 0.24 -0.29 0.65 0.71 -0.36 0.00 0.00 175.35 176.30 3cd6 s TYR 69 N 1.71 3.39 -0.11 4.03 1.51 -1.02 -2.19 117.35 124.67 3cd6 s TYR 69 Ca 0.04 -1.50 -0.22 0.00 -1.01 0.00 0.00 57.07 54.39 3cd6 s TYR 69 Cb -0.13 -3.86 -0.04 0.00 -0.11 0.00 0.00 41.96 37.82 3cd6 s TYR 69 CO -0.08 -1.07 0.63 1.03 -1.11 0.00 0.00 175.55 174.95 3cd6 s ARG 70 N 1.29 4.37 0.55 -0.62 0.52 -0.59 -2.01 118.95 122.46 3cd6 s ARG 70 Ca 0.11 0.72 -0.16 0.00 -0.52 0.00 0.00 55.73 55.88 3cd6 s ARG 70 Cb -0.21 -3.47 -0.06 0.00 0.52 0.00 0.00 34.95 31.73 3cd6 s ARG 70 CO -0.01 0.02 1.01 0.00 0.02 0.00 0.00 175.30 176.34 3cd6 h GLY 72 N 0.68 0.18 0.00 0.00 0.00 -1.64 -3.30 103.07 98.98 3cd6 h GLY 72 Ca -0.47 -0.45 -0.13 0.00 0.00 0.00 0.00 47.33 46.28 3cd6 h GLY 72 CO 0.60 0.39 -0.99 -2.21 0.00 0.00 0.00 176.54 174.33 3cd6 n GLU 73 N -4.32 0.51 0.11 4.80 2.13 -1.26 -4.46 120.64 118.15 3cd6 n GLU 73 Ca -0.15 0.51 0.12 0.00 0.66 0.00 0.00 57.16 58.31 3cd6 n GLU 73 Cb 0.69 -1.69 0.46 0.00 0.27 0.00 0.00 31.44 31.16 3cd6 n GLU 73 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 3cd6 n GLY 75 N 0.58 -0.52 3.44 0.00 0.00 -1.24 -5.04 105.19 102.41 3cd6 n GLY 75 Ca 0.04 0.20 -0.23 0.00 0.00 0.00 0.00 46.02 46.03 3cd6 n GLY 75 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3cd6 s LYS 76 N -6.11 1.59 -0.07 1.61 1.02 -1.26 -4.84 119.74 111.68 3cd6 s LYS 76 Ca 0.49 -1.72 0.04 0.00 0.02 0.00 0.00 55.97 54.81 3cd6 s LYS 76 Cb -0.22 -1.63 -0.02 0.00 -0.52 0.00 0.00 37.83 35.45 3cd6 s LYS 76 CO 0.61 0.30 -0.19 0.00 -0.92 0.00 0.00 175.35 175.15 3cd6 s ALA 77 N -2.57 2.41 0.20 5.17 0.00 -1.26 -0.55 121.76 125.17 3cd6 s ALA 77 Ca 0.28 -0.99 0.10 0.00 0.00 0.00 0.00 51.96 51.35 3cd6 s ALA 77 Cb -0.04 -0.88 -0.04 0.00 0.00 0.00 0.00 23.12 22.15 3cd6 s ALA 77 CO 0.13 0.42 -0.20 -3.38 0.00 0.00 0.00 175.76 172.73 3cd6 s HIS 78 N -0.21 2.07 0.22 0.00 -3.43 -0.85 -4.95 115.29 108.13 3cd6 s HIS 78 Ca -0.01 -0.41 0.06 0.00 -0.80 0.00 0.00 55.06 53.89 3cd6 s HIS 78 Cb -0.13 -0.99 -0.03 0.00 -1.43 0.00 0.00 32.58 30.00 3cd6 s HIS 78 CO 0.03 0.47 0.25 -0.51 -2.00 0.00 0.00 174.74 172.98 3cd6 s LEU 79 N -2.93 4.03 0.00 5.38 1.43 -1.26 -2.44 118.68 122.89 3cd6 s LEU 79 Ca 0.21 -0.09 0.04 0.00 -1.03 0.00 0.00 54.13 53.27 3cd6 s LEU 79 Cb -0.06 -2.58 -0.02 0.00 0.03 0.00 0.00 46.19 43.57 3cd6 s LEU 79 CO 0.10 -0.02 0.16 0.54 0.23 0.00 0.00 176.35 177.35 3cd6 n ARG 80 N -1.04 0.51 -3.68 1.70 1.74 -1.26 -5.04 116.66 109.58 3cd6 n ARG 80 Ca -0.08 -2.62 -0.35 0.00 -0.77 0.00 0.00 57.85 54.02 3cd6 n ARG 80 Cb 0.57 1.74 -0.08 0.00 -1.02 0.00 0.00 32.46 33.66 3cd6 n ARG 80 CO 0.00 0.00 0.00 -2.00 -1.52 0.00 0.00 177.63 174.11 3cd6 s GLU 81 N -3.13 4.20 0.53 5.56 2.12 -1.26 -4.96 118.70 121.76 3cd6 s GLU 81 Ca 0.22 -0.15 -0.03 0.00 0.36 0.00 0.00 54.97 55.37 3cd6 s GLU 81 Cb 0.01 -3.43 0.01 0.00 0.26 0.00 0.00 34.13 30.98 3cd6 s GLU 81 CO 0.16 0.28 0.79 0.20 -0.54 0.00 0.00 175.26 176.15 3cd6 s GLY 82 N 0.42 1.61 0.02 -1.50 0.00 -1.26 -5.01 107.32 101.60 3cd6 s GLY 82 Ca 0.10 -0.91 0.01 0.00 0.00 0.00 0.00 44.72 43.91 3cd6 s GLY 82 CO -0.01 -0.67 -0.04 0.66 0.00 0.00 0.00 173.10 173.04 3cd6 s TRP 83 N -2.79 0.35 -0.45 1.90 -2.14 -1.26 -4.81 118.94 109.73 3cd6 s TRP 83 Ca 0.52 -0.35 -0.27 0.00 2.66 0.00 0.00 56.10 58.66 3cd6 s TRP 83 Cb -0.10 -0.22 -0.07 0.00 -3.10 0.00 0.00 33.47 29.97 3cd6 s TRP 83 CO 0.41 -0.10 2.39 2.89 -2.66 0.00 0.00 176.95 179.88 3cd6 n ARG 84 N 2.05 1.19 -4.70 3.25 1.85 -1.26 -3.31 116.66 115.74 3cd6 n ARG 84 Ca -0.20 0.11 -0.31 0.00 -1.00 0.00 0.00 57.85 56.45 3cd6 n ARG 84 Cb 0.56 -3.32 -0.17 0.00 -1.05 0.00 0.00 32.46 28.48 3cd6 n ARG 84 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 3cd6 s ALA 85 N 11.28 2.01 0.10 2.89 0.00 -0.83 -4.96 121.76 132.24 3cd6 s ALA 85 Ca 1.00 -0.92 -0.16 0.00 0.00 0.00 0.00 51.96 51.88 3cd6 s ALA 85 Cb -0.26 -0.89 -0.06 0.00 0.00 0.00 0.00 23.12 21.92 3cd6 s ALA 85 CO 0.29 0.02 1.51 0.78 0.00 0.00 0.00 175.76 178.36 3cd6 h GLY 86 N 7.23 0.65 -4.57 0.00 0.00 -1.89 -3.41 103.07 101.08 3cd6 h GLY 86 Ca -0.30 -0.52 -0.15 0.00 0.00 0.00 0.00 47.33 46.36 3cd6 h GLY 86 CO 0.51 0.48 -0.60 -1.60 0.00 0.00 0.00 176.54 175.33 3cd6 s ARG 87 N -4.83 0.44 -0.08 4.80 3.52 -1.26 -4.93 118.95 116.61 3cd6 s ARG 87 Ca -0.13 -0.63 -0.00 0.00 -0.13 0.00 0.00 55.73 54.84 3cd6 s ARG 87 Cb 0.09 0.17 0.02 0.00 -1.56 0.00 0.00 34.95 33.67 3cd6 s ARG 87 CO 0.78 -0.09 -0.05 -0.51 -0.81 0.00 0.00 175.30 174.62 3cd6 s LEU 88 N -1.70 1.07 -0.12 -0.88 1.02 -1.26 0.93 118.68 117.74 3cd6 s LEU 88 Ca -0.11 -0.19 0.03 0.00 0.02 0.00 0.00 54.13 53.88 3cd6 s LEU 88 Cb -0.06 -0.62 0.01 0.00 0.02 0.00 0.00 46.19 45.53 3cd6 s LEU 88 CO -0.02 -0.11 -0.23 -1.61 0.02 0.00 0.00 176.35 174.40 3cd6 s GLU 89 N 1.50 3.01 -0.41 1.70 8.01 -1.09 -5.01 118.70 126.41 3cd6 s GLU 89 Ca -0.01 -0.86 -0.20 0.00 0.01 0.00 0.00 54.97 53.92 3cd6 s GLU 89 Cb -0.13 -2.35 0.02 0.00 -4.31 0.00 0.00 34.13 27.35 3cd6 s GLU 89 CO -0.04 0.08 0.58 -0.06 0.01 0.00 0.00 175.26 175.83 3cd6 s PHE 90 N 0.59 3.12 -0.33 1.61 0.40 -1.26 -1.09 117.98 121.02 3cd6 s PHE 90 Ca -0.13 -0.01 -0.29 0.00 -0.60 0.00 0.00 56.93 55.90 3cd6 s PHE 90 Cb -0.17 -3.16 0.01 0.00 0.51 0.00 0.00 43.02 40.22 3cd6 s PHE 90 CO 0.03 -0.74 1.21 -0.65 0.70 0.00 0.00 175.22 175.77 3cd6 s GLN 91 N 2.60 3.93 0.00 0.44 -0.21 -0.60 -4.86 119.66 120.96 3cd6 s GLN 91 Ca 0.20 1.10 0.00 0.00 0.02 0.00 0.00 55.36 56.68 3cd6 s GLN 91 Cb -0.15 -3.84 0.00 0.00 1.00 0.00 0.00 33.01 30.02 3cd6 s GLN 91 CO 0.16 -1.10 0.00 0.39 -2.12 0.00 0.00 175.29 172.63