#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1crg n GLU -4 N 0.00 0.00 -3.50 1.09 1.02 -1.26 -5.06 120.64 112.94 1crg n GLU -4 Ca 0.00 -0.85 -0.04 0.00 -0.02 0.00 0.00 57.16 56.25 1crg n GLU -4 Cb 0.00 0.43 -0.06 0.00 -0.02 0.00 0.00 31.44 31.79 1crg n GLU -4 CO 0.00 0.00 0.00 0.12 1.18 0.00 0.00 177.13 178.43 1crg s PHE -3 N 0.00 -1.12 0.21 -0.32 5.36 -1.26 -5.02 117.98 115.83 1crg s PHE -3 Ca 0.00 1.66 0.11 0.00 -0.96 0.00 0.00 56.93 57.74 1crg s PHE -3 Cb 0.00 0.44 -0.05 0.00 -0.34 0.00 0.00 43.02 43.08 1crg s PHE -3 CO 0.00 -0.66 -0.23 0.15 -1.46 0.00 0.00 175.22 173.02 1crg s LYS -2 N 2.73 1.56 0.32 10.12 1.02 -1.26 -5.06 119.74 129.17 1crg s LYS -2 Ca 0.04 -1.56 -0.29 0.00 0.02 0.00 0.00 55.97 54.18 1crg s LYS -2 Cb -0.13 -1.84 -0.11 0.00 -0.52 0.00 0.00 37.83 35.23 1crg s LYS -2 CO -0.17 0.39 1.53 0.00 -0.92 0.00 0.00 175.35 176.18 1crg s ALA -1 N -1.80 3.66 0.00 5.17 0.00 -1.26 -4.82 121.76 122.71 1crg s ALA -1 Ca 0.22 1.55 0.00 0.00 0.00 0.00 0.00 51.96 53.73 1crg s ALA -1 Cb -0.07 -3.62 0.00 0.00 0.00 0.00 0.00 23.12 19.42 1crg s ALA -1 CO 0.11 -0.98 0.00 0.41 0.00 0.00 0.00 175.76 175.29 1crg n GLY 1 N 1.44 5.84 3.59 0.00 0.00 -1.25 -4.96 105.19 109.84 1crg n GLY 1 Ca 0.05 -1.92 -0.41 0.00 0.00 0.00 0.00 46.02 43.74 1crg n GLY 1 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1crg s SER 2 N 0.75 6.40 0.19 1.61 0.15 -1.26 -4.91 113.70 116.62 1crg s SER 2 Ca 0.00 0.29 -0.06 0.00 0.70 0.00 0.00 55.95 56.88 1crg s SER 2 Cb 0.00 -2.28 0.10 0.00 -1.71 0.00 0.00 66.02 62.12 1crg s SER 2 CO 0.00 -0.40 1.55 0.00 1.20 0.00 0.00 173.24 175.59 1crg h ALA 3 N 8.23 0.74 0.22 5.45 0.00 -1.89 0.25 119.26 132.25 1crg h ALA 3 Ca -0.28 -0.43 -0.01 0.00 0.00 0.00 0.00 54.91 54.18 1crg h ALA 3 Cb 1.13 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.80 1crg h ALA 3 CO 0.75 0.66 -0.10 0.87 0.00 0.00 0.00 179.25 181.43 1crg h LYS 4 N 0.64 -0.28 -1.01 0.00 1.57 -1.92 0.28 116.57 115.86 1crg h LYS 4 Ca 0.06 0.02 0.01 0.00 -1.87 0.00 0.00 60.65 58.87 1crg h LYS 4 Cb 0.91 0.06 -0.05 0.00 0.08 0.00 0.00 32.23 33.23 1crg h LYS 4 CO 0.08 -0.11 0.67 0.87 -0.57 0.00 0.00 179.45 180.39 1crg h LYS 5 N -0.38 1.32 -0.31 3.15 1.79 -1.91 -2.80 116.57 117.43 1crg h LYS 5 Ca -0.03 -0.08 0.03 0.00 -2.18 0.00 0.00 60.65 58.39 1crg h LYS 5 Cb 0.29 -0.30 -0.03 0.00 -1.58 0.00 0.00 32.23 30.61 1crg h LYS 5 CO 0.05 0.87 0.11 0.78 -1.08 0.00 0.00 179.45 180.19 1crg h GLY 6 N 1.36 0.39 1.97 3.86 0.00 -0.27 -2.63 103.07 107.76 1crg h GLY 6 Ca 0.37 -0.07 -0.04 0.00 0.00 0.00 0.00 47.33 47.59 1crg h GLY 6 CO -0.08 0.04 -0.18 0.00 0.00 0.00 0.00 176.54 176.32 1crg h ALA 7 N 1.19 1.66 0.00 3.60 0.00 -0.67 -2.24 119.26 122.80 1crg h ALA 7 Ca 0.14 -0.18 -0.20 0.00 0.00 0.00 0.00 54.91 54.67 1crg h ALA 7 Cb 0.10 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.82 1crg h ALA 7 CO -0.13 0.25 -1.13 1.79 0.00 0.00 0.00 179.25 180.03 1crg h THR 8 N 0.03 1.11 -0.12 0.00 1.35 -1.45 -2.95 112.91 110.88 1crg h THR 8 Ca 0.01 -2.74 -0.12 0.00 -0.55 0.00 0.00 66.41 63.01 1crg h THR 8 Cb 0.34 2.51 0.00 0.00 -1.73 0.00 0.00 68.15 69.27 1crg h THR 8 CO 0.02 0.63 -0.40 -0.07 -0.25 0.00 0.00 175.52 175.46 1crg h LEU 9 N 0.00 0.55 -0.20 3.87 3.38 -1.28 -1.88 115.31 119.76 1crg h LEU 9 Ca -0.10 -0.61 0.05 0.00 0.09 0.00 0.00 57.88 57.31 1crg h LEU 9 Cb 1.71 -0.16 -0.05 0.00 0.09 0.00 0.00 40.66 42.25 1crg h LEU 9 CO 0.09 1.07 -0.13 0.15 0.09 0.00 0.00 178.44 179.71 1crg h PHE 10 N 0.07 -0.33 -0.22 1.13 3.04 -1.47 0.90 116.94 120.07 1crg h PHE 10 Ca -0.02 0.03 0.02 0.00 3.98 0.00 0.00 57.97 61.98 1crg h PHE 10 Cb 1.03 0.18 -0.02 0.00 2.56 0.00 0.00 35.95 39.69 1crg h PHE 10 CO 0.11 -0.20 0.07 0.87 -2.02 0.00 0.00 178.31 177.14 1crg h LYS 11 N -0.12 0.16 0.00 1.11 1.57 -1.47 0.25 116.57 118.06 1crg h LYS 11 Ca 0.12 -0.01 -0.09 0.00 -1.87 0.00 0.00 60.65 58.80 1crg h LYS 11 Cb 0.30 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.56 1crg h LYS 11 CO -0.28 0.11 -0.42 1.79 -0.57 0.00 0.00 179.45 180.08 1crg h THR 12 N 0.17 0.73 0.00 -0.16 1.35 -0.89 -3.34 112.91 110.77 1crg h THR 12 Ca 0.10 -2.01 0.00 0.00 -0.55 0.00 0.00 66.41 63.94 1crg h THR 12 Cb 0.07 2.35 0.00 0.00 -1.73 0.00 0.00 68.15 68.84 1crg h THR 12 CO -0.10 0.41 -0.04 0.54 -0.25 0.00 0.00 175.52 176.08 1crg n ARG 13 N -3.21 6.07 0.00 4.72 1.74 0.31 -4.88 116.66 121.41 1crg n ARG 13 Ca 0.02 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.10 1crg n ARG 13 Cb 0.70 -0.47 0.00 0.00 -1.02 0.00 0.00 32.46 31.67 1crg n ARG 13 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1crg h LEU 15 N 0.00 0.72 -1.12 0.00 5.85 -1.14 -1.50 115.31 118.13 1crg h LEU 15 Ca 0.00 0.03 0.29 0.00 0.84 0.00 0.00 57.88 59.04 1crg h LEU 15 Cb 0.64 -0.12 -0.13 0.00 0.37 0.00 0.00 40.66 41.42 1crg h LEU 15 CO 0.00 0.40 0.63 -0.61 -0.34 0.00 0.00 178.44 178.52 1crg h GLN 16 N 0.78 0.40 0.00 1.25 4.15 -1.85 -3.20 115.11 116.64 1crg h GLN 16 Ca 0.42 -0.02 0.00 0.00 0.77 0.00 0.00 58.65 59.82 1crg h GLN 16 Cb 0.54 -0.09 0.00 0.00 0.21 0.00 0.00 27.48 28.14 1crg h GLN 16 CO -0.19 0.26 -0.83 0.00 -1.93 0.00 0.00 178.83 176.14 1crg s HIS 18 N -1.94 0.80 0.29 0.00 3.76 -0.61 0.32 115.29 117.91 1crg s HIS 18 Ca -0.00 -0.82 0.11 0.00 -0.15 0.00 0.00 55.06 54.19 1crg s HIS 18 Cb 0.02 -0.47 -0.05 0.00 1.11 0.00 0.00 32.58 33.19 1crg s HIS 18 CO 0.14 -0.15 -0.13 0.95 -0.85 0.00 0.00 174.74 174.69 1crg s THR 19 N -3.08 2.65 0.00 1.30 -4.23 -1.26 -4.34 115.64 106.68 1crg s THR 19 Ca 0.06 -2.26 0.00 0.00 -1.18 0.00 0.00 61.69 58.31 1crg s THR 19 Cb 0.02 -2.48 0.00 0.00 1.34 0.00 0.00 72.50 71.37 1crg s THR 19 CO -0.04 -0.36 0.00 1.33 -0.54 0.00 0.00 174.62 175.01 1crg n VAL 20 N -0.72 0.00 -2.50 2.29 0.24 -1.26 -1.41 118.33 114.97 1crg n VAL 20 Ca -0.05 -0.28 -0.36 0.00 -2.04 0.00 0.00 64.34 61.61 1crg n VAL 20 Cb 0.60 0.80 -0.03 0.00 -1.47 0.00 0.00 33.84 33.74 1crg n VAL 20 CO 0.00 0.00 0.00 -1.83 -2.14 0.00 0.00 176.83 172.86 1crg s GLU 21 N -1.14 4.04 -0.11 7.34 4.04 -1.26 -3.21 118.70 128.40 1crg s GLU 21 Ca 0.00 1.53 -0.29 0.00 0.04 0.00 0.00 54.97 56.24 1crg s GLU 21 Cb 0.00 -2.44 -0.05 0.00 0.02 0.00 0.00 34.13 31.65 1crg s GLU 21 CO 0.00 -0.25 1.83 0.21 -1.84 0.00 0.00 175.26 175.20 1crg s LYS 22 N -2.65 3.85 0.00 -4.83 2.47 -1.26 -1.53 119.74 115.79 1crg s LYS 22 Ca 0.60 2.10 0.00 0.00 -1.56 0.00 0.00 55.97 57.11 1crg s LYS 22 Cb -0.22 -4.12 0.00 0.00 -1.46 0.00 0.00 37.83 32.03 1crg s LYS 22 CO 0.27 -1.25 0.00 0.41 0.16 0.00 0.00 175.35 174.94 1crg n GLY 23 N 4.71 0.63 3.81 5.54 0.00 -1.26 -5.06 105.19 113.56 1crg n GLY 23 Ca 0.21 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.88 1crg n GLY 23 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1crg s GLY 24 N -1.27 2.54 0.61 -0.02 0.00 -0.58 -5.05 107.32 103.54 1crg s GLY 24 Ca 0.00 0.30 -0.13 0.00 0.00 0.00 0.00 44.72 44.90 1crg s GLY 24 CO 0.00 0.63 1.03 2.56 0.00 0.00 0.00 173.10 177.32 1crg s PRO 25 N -2.56 3.51 0.25 2.90 0.05 -1.26 -4.82 135.00 133.07 1crg s PRO 25 Ca 0.53 0.88 -0.30 0.00 0.05 0.00 0.00 61.00 62.16 1crg s PRO 25 Cb -0.14 -2.07 -0.09 0.00 0.05 0.00 0.00 34.50 32.25 1crg s PRO 25 CO 0.19 -0.64 0.98 -1.01 0.05 0.00 0.00 177.00 176.57 1crg s HIS 26 N -2.97 3.88 0.00 0.56 3.76 -1.26 -4.37 115.29 114.88 1crg s HIS 26 Ca 0.57 1.86 0.00 0.00 -0.15 0.00 0.00 55.06 57.34 1crg s HIS 26 Cb -0.12 -3.06 0.00 0.00 1.11 0.00 0.00 32.58 30.51 1crg s HIS 26 CO 0.48 0.18 0.00 1.63 -0.85 0.00 0.00 174.74 176.18 1crg n LYS 27 N 1.41 0.00 0.09 1.40 5.02 -1.26 -4.93 118.16 119.88 1crg n LYS 27 Ca -0.02 0.00 -0.13 0.00 -2.02 0.00 0.00 58.31 56.14 1crg n LYS 27 Cb 0.46 0.00 -0.08 0.00 -0.02 0.00 0.00 35.03 35.40 1crg n LYS 27 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1crg h VAL 28 N 0.00 0.91 -1.84 -0.18 2.07 -1.83 -3.43 116.25 111.96 1crg h VAL 28 Ca 0.00 -0.09 -0.47 0.00 0.82 0.00 0.00 66.70 66.96 1crg h VAL 28 Cb 0.00 0.97 -0.02 0.00 -1.52 0.00 0.00 31.29 30.72 1crg h VAL 28 CO 0.00 0.02 -0.41 -0.83 0.02 0.00 0.00 177.57 176.37 1crg s GLY 29 N -2.25 1.70 0.91 2.17 0.00 0.15 -5.05 107.32 104.95 1crg s GLY 29 Ca -0.14 -1.57 -0.12 0.00 0.00 0.00 0.00 44.72 42.89 1crg s GLY 29 CO 0.65 -1.49 1.10 2.56 0.00 0.00 0.00 173.10 175.92 1crg s PRO 30 N -4.06 1.15 0.23 2.90 0.04 -1.26 -4.64 135.00 129.36 1crg s PRO 30 Ca 0.42 0.59 -0.30 0.00 0.04 0.00 0.00 61.00 61.75 1crg s PRO 30 Cb -0.07 -1.82 -0.09 0.00 0.04 0.00 0.00 34.50 32.56 1crg s PRO 30 CO 0.28 -2.26 1.25 1.21 0.04 0.00 0.00 177.00 177.53 1crg s ASN 31 N -3.65 6.97 0.00 6.66 3.84 -1.26 -4.41 114.94 123.09 1crg s ASN 31 Ca 0.64 2.40 0.22 0.00 0.21 0.00 0.00 52.86 56.33 1crg s ASN 31 Cb -0.17 -2.62 0.51 0.00 -0.55 0.00 0.00 41.25 38.42 1crg s ASN 31 CO 0.56 -0.43 1.44 0.18 -2.79 0.00 0.00 177.10 176.05 1crg n LEU 32 N 2.02 3.00 -4.61 3.21 4.77 -0.50 -4.96 117.00 119.94 1crg n LEU 32 Ca 0.03 -1.30 -0.47 0.00 -0.03 0.00 0.00 56.01 54.24 1crg n LEU 32 Cb 0.43 -0.22 -0.03 0.00 -2.33 0.00 0.00 43.42 41.26 1crg n LEU 32 CO 0.57 0.65 0.80 1.57 -1.33 0.00 0.00 177.39 179.65 1crg n HIS 33 N 1.19 1.55 -1.49 -1.77 -0.00 -1.20 -1.23 115.22 112.28 1crg n HIS 33 Ca 0.19 0.61 -0.17 0.00 0.46 0.00 0.00 57.72 58.80 1crg n HIS 33 Cb 0.53 -2.33 -0.07 0.00 -0.12 0.00 0.00 29.99 28.00 1crg n HIS 33 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1crg n GLY 34 N 2.02 1.65 0.34 1.57 0.00 0.32 -4.90 105.19 106.19 1crg n GLY 34 Ca 0.14 -0.11 0.11 0.00 0.00 0.00 0.00 46.02 46.16 1crg n GLY 34 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1crg h ILE 35 N 0.00 0.93 -2.71 -0.61 6.09 -1.37 -3.40 117.51 116.43 1crg h ILE 35 Ca -0.35 -0.13 -0.53 0.00 -1.37 0.00 0.00 64.86 62.49 1crg h ILE 35 Cb 1.19 0.52 0.03 0.00 0.47 0.00 0.00 36.82 39.02 1crg h ILE 35 CO 0.51 0.07 0.98 -0.36 -3.07 0.00 0.00 178.15 176.27 1crg s PHE 36 N -5.36 2.56 0.00 2.19 0.08 -1.26 -2.14 117.98 114.05 1crg s PHE 36 Ca -0.07 0.37 0.00 0.00 0.12 0.00 0.00 56.93 57.35 1crg s PHE 36 Cb 0.19 -3.97 0.00 0.00 -0.57 0.00 0.00 43.02 38.67 1crg s PHE 36 CO 0.74 -3.82 0.00 0.41 -0.10 0.00 0.00 175.22 172.45 1crg n GLY 37 N 3.95 3.18 3.83 4.36 0.00 0.16 -5.00 105.19 115.68 1crg n GLY 37 Ca 0.15 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.86 1crg n GLY 37 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1crg s ARG 38 N -0.48 3.36 0.69 1.61 3.52 -0.91 -4.67 118.95 122.07 1crg s ARG 38 Ca 0.00 0.95 -0.05 0.00 -0.13 0.00 0.00 55.73 56.50 1crg s ARG 38 Cb 0.00 -2.05 0.07 0.00 -1.56 0.00 0.00 34.95 31.41 1crg s ARG 38 CO 0.00 -0.76 0.98 -1.01 -0.81 0.00 0.00 175.30 173.71 1crg s HIS 39 N -2.90 2.68 0.29 5.12 3.76 -1.26 -1.62 115.29 121.37 1crg s HIS 39 Ca 0.58 0.26 -0.28 0.00 -0.15 0.00 0.00 55.06 55.48 1crg s HIS 39 Cb -0.13 -3.14 -0.09 0.00 1.11 0.00 0.00 32.58 30.32 1crg s HIS 39 CO 0.47 -1.41 1.01 -1.54 -0.85 0.00 0.00 174.74 172.42 1crg s SER 40 N -4.55 7.32 -0.48 1.40 1.04 0.14 -4.23 113.70 114.35 1crg s SER 40 Ca 0.61 2.06 -0.01 0.00 0.48 0.00 0.00 55.95 59.08 1crg s SER 40 Cb -0.10 -2.61 0.00 0.00 0.10 0.00 0.00 66.02 63.42 1crg s SER 40 CO 0.44 -0.09 0.41 0.61 0.98 0.00 0.00 173.24 175.59 1crg n GLY 41 N 1.04 0.23 0.00 7.32 0.00 -1.26 -4.46 105.19 108.05 1crg n GLY 41 Ca 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 46.02 45.74 1crg n GLY 41 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1crg n GLN 42 N -2.20 0.64 -2.16 1.61 1.13 -1.26 -4.86 117.38 110.28 1crg n GLN 42 Ca -0.07 -0.68 -0.41 0.00 -1.94 0.00 0.00 57.00 53.91 1crg n GLN 42 Cb 0.55 -0.75 -0.02 0.00 0.11 0.00 0.00 30.24 30.13 1crg n GLN 42 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1crg s ALA 43 N -0.28 3.49 0.36 -1.58 0.00 -1.26 -4.99 121.76 117.49 1crg s ALA 43 Ca 0.00 1.22 -0.10 0.00 0.00 0.00 0.00 51.96 53.07 1crg s ALA 43 Cb 0.00 -3.46 -0.07 0.00 0.00 0.00 0.00 23.12 19.59 1crg s ALA 43 CO 0.00 -0.59 0.71 -1.83 0.00 0.00 0.00 175.76 174.06 1crg s GLU 44 N -1.63 3.79 0.00 0.00 -1.05 -1.26 -3.77 118.70 114.78 1crg s GLU 44 Ca 0.49 0.41 0.00 0.00 -0.15 0.00 0.00 54.97 55.72 1crg s GLU 44 Cb -0.39 -2.46 0.00 0.00 -0.44 0.00 0.00 34.13 30.84 1crg s GLU 44 CO 0.51 0.06 0.00 0.41 0.95 0.00 0.00 175.26 177.19 1crg n GLY 45 N -1.00 0.61 3.32 -3.83 0.00 -1.26 -5.03 105.19 98.00 1crg n GLY 45 Ca 0.02 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.72 1crg n GLY 45 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1crg s TYR 46 N -2.06 2.60 -1.13 1.61 5.04 -1.25 -5.05 117.35 117.11 1crg s TYR 46 Ca 0.00 -0.68 -0.15 0.00 -2.44 0.00 0.00 57.07 53.79 1crg s TYR 46 Cb 0.00 -1.69 0.15 0.00 0.35 0.00 0.00 41.96 40.77 1crg s TYR 46 CO 0.00 -0.20 1.36 0.45 -1.34 0.00 0.00 175.55 175.82 1crg s SER 47 N -0.01 6.93 0.60 4.32 0.15 -1.26 -4.96 113.70 119.47 1crg s SER 47 Ca -0.06 -2.69 -0.10 0.00 0.70 0.00 0.00 55.95 53.80 1crg s SER 47 Cb -0.15 -2.41 -0.03 0.00 -1.71 0.00 0.00 66.02 61.72 1crg s SER 47 CO 0.05 -0.86 0.99 -0.31 1.20 0.00 0.00 173.24 174.30 1crg s TYR 48 N 2.04 3.58 0.77 3.44 2.02 -1.26 -5.06 117.35 122.88 1crg s TYR 48 Ca 0.40 1.16 -0.11 0.00 -0.37 0.00 0.00 57.07 58.16 1crg s TYR 48 Cb -0.03 -2.68 0.06 0.00 -0.40 0.00 0.00 41.96 38.91 1crg s TYR 48 CO -0.02 -0.66 1.08 0.95 -1.57 0.00 0.00 175.55 175.32 1crg s THR 49 N -3.11 3.39 0.18 -0.71 -4.23 -1.26 -4.97 115.64 104.93 1crg s THR 49 Ca 0.54 0.45 -0.14 0.00 -1.18 0.00 0.00 61.69 61.37 1crg s THR 49 Cb -0.11 -3.03 0.08 0.00 1.34 0.00 0.00 72.50 70.78 1crg s THR 49 CO 0.52 -0.59 1.84 0.44 -0.54 0.00 0.00 174.62 176.29 1crg h ASP 50 N -1.08 0.63 -0.48 3.99 3.45 -1.97 -3.23 116.42 117.74 1crg h ASP 50 Ca -0.45 -0.01 0.10 0.00 0.43 0.00 0.00 57.03 57.09 1crg h ASP 50 Cb 1.24 -0.16 -0.09 0.00 -0.56 0.00 0.00 39.33 39.76 1crg h ASP 50 CO 0.54 0.46 -0.13 0.00 -1.57 0.00 0.00 179.24 178.53 1crg h ALA 51 N 1.21 0.29 -0.32 3.45 0.00 -1.89 -1.90 119.26 120.09 1crg h ALA 51 Ca 0.20 0.18 -0.11 0.00 0.00 0.00 0.00 54.91 55.18 1crg h ALA 51 Cb -0.08 0.39 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 1crg h ALA 51 CO -0.05 -0.46 -0.25 0.97 0.00 0.00 0.00 179.25 179.46 1crg h ILE 52 N -0.02 1.29 -0.38 0.00 2.10 -1.88 -1.28 117.51 117.34 1crg h ILE 52 Ca 0.23 -1.40 0.04 0.00 1.08 0.00 0.00 64.86 64.81 1crg h ILE 52 Cb 0.37 1.49 -0.04 0.00 -1.09 0.00 0.00 36.82 37.55 1crg h ILE 52 CO -0.50 0.45 0.15 0.40 -1.08 0.00 0.00 178.15 177.57 1crg h ILE 53 N 0.49 0.91 0.00 2.19 2.04 -1.57 -2.70 117.51 118.88 1crg h ILE 53 Ca 0.06 -0.11 -0.10 0.00 1.00 0.00 0.00 64.86 65.71 1crg h ILE 53 Cb 0.81 0.57 -0.01 0.00 -0.74 0.00 0.00 36.82 37.45 1crg h ILE 53 CO 0.07 0.06 -0.48 0.50 0.00 0.00 0.00 178.15 178.29 1crg h LYS 54 N 0.31 0.00 -0.12 2.37 1.63 -1.35 -3.03 116.57 116.38 1crg h LYS 54 Ca 0.17 0.00 -0.09 0.00 -0.85 0.00 0.00 60.65 59.88 1crg h LYS 54 Cb 0.13 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 31.75 1crg h LYS 54 CO -0.16 0.48 -0.34 -0.22 -3.45 0.00 0.00 179.45 175.76 1crg h LYS 55 N 0.00 0.23 -6.28 1.90 1.63 -0.91 -3.48 116.57 109.66 1crg h LYS 55 Ca -0.00 -0.09 -0.34 0.00 -0.85 0.00 0.00 60.65 59.36 1crg h LYS 55 Cb 0.94 -0.01 -0.00 0.00 -0.60 0.00 0.00 32.23 32.56 1crg h LYS 55 CO 0.06 0.55 -0.75 -1.71 -3.45 0.00 0.00 179.45 174.16 1crg n ASN 56 N -4.08 -3.18 -4.81 4.20 2.85 -1.11 -4.94 115.26 104.19 1crg n ASN 56 Ca -0.01 -0.69 -0.38 0.00 -0.11 0.00 0.00 54.58 53.39 1crg n ASN 56 Cb 0.43 -1.07 -0.06 0.00 1.24 0.00 0.00 39.78 40.32 1crg n ASN 56 CO 0.00 0.00 0.00 -0.69 -2.11 0.00 0.00 177.26 174.46 1crg s VAL 57 N -2.79 4.90 -0.31 3.44 1.01 -1.26 -4.82 120.40 120.58 1crg s VAL 57 Ca 0.03 1.05 -0.12 0.00 0.00 0.00 0.00 61.98 62.94 1crg s VAL 57 Cb -0.02 -3.82 -0.04 0.00 0.00 0.00 0.00 36.38 32.51 1crg s VAL 57 CO 0.61 0.54 0.21 -0.22 0.00 0.00 0.00 175.10 176.24 1crg s LEU 58 N -0.88 4.24 -0.53 3.92 1.98 -1.26 0.27 118.68 126.42 1crg s LEU 58 Ca 0.27 -0.19 -0.28 0.00 -2.89 0.00 0.00 54.13 51.04 1crg s LEU 58 Cb -0.18 -2.13 0.03 0.00 0.66 0.00 0.00 46.19 44.57 1crg s LEU 58 CO 0.16 -0.13 1.15 0.26 -1.89 0.00 0.00 176.35 175.89 1crg s TRP 59 N 1.75 2.72 0.29 5.38 0.23 -0.64 -4.84 118.94 123.82 1crg s TRP 59 Ca 0.07 0.52 0.06 0.00 -2.03 0.00 0.00 56.10 54.72 1crg s TRP 59 Cb -0.17 -4.44 -0.06 0.00 0.03 0.00 0.00 33.47 28.83 1crg s TRP 59 CO 0.11 -1.42 -0.05 0.16 0.96 0.00 0.00 176.95 176.71 1crg s ASP 60 N 2.71 2.79 0.58 2.95 1.47 -1.26 0.39 116.67 126.30 1crg s ASP 60 Ca 0.44 -1.21 0.27 0.00 1.18 0.00 0.00 52.55 53.24 1crg s ASP 60 Cb -0.08 -0.17 1.65 0.00 -0.34 0.00 0.00 42.92 43.98 1crg s ASP 60 CO 0.28 -0.36 2.15 1.05 0.68 0.00 0.00 175.17 178.97 1crg h GLU 61 N 2.25 0.00 0.10 2.11 9.09 -1.97 -2.68 114.58 123.47 1crg h GLU 61 Ca -0.40 0.00 -0.29 0.00 0.05 0.00 0.00 59.36 58.72 1crg h GLU 61 Cb 1.24 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 28.32 1crg h GLU 61 CO 0.68 0.00 -1.42 -0.91 0.05 0.00 0.00 179.01 177.41 1crg h ASN 62 N 0.00 0.32 0.03 3.06 4.21 -1.96 -3.00 115.58 118.24 1crg h ASN 62 Ca 0.06 -0.41 -0.00 0.00 1.21 0.00 0.00 56.30 57.15 1crg h ASN 62 Cb 0.31 -0.10 0.00 0.00 -1.12 0.00 0.00 38.32 37.40 1crg h ASN 62 CO -0.00 1.34 -0.01 -1.13 -1.29 0.00 0.00 177.43 176.34 1crg h ASN 63 N 0.06 -0.03 -0.99 5.81 -0.73 -1.84 -3.11 115.58 114.75 1crg h ASN 63 Ca -0.19 -0.50 0.10 0.00 1.87 0.00 0.00 56.30 57.57 1crg h ASN 63 Cb 1.98 0.01 -0.07 0.00 0.27 0.00 0.00 38.32 40.50 1crg h ASN 63 CO 0.16 0.50 0.63 -0.03 -0.37 0.00 0.00 177.43 178.32 1crg h MET 64 N -0.57 1.01 -0.03 6.67 4.05 -1.65 0.52 114.93 124.93 1crg h MET 64 Ca -0.00 -0.06 -0.00 0.00 -0.28 0.00 0.00 59.70 59.35 1crg h MET 64 Cb 0.53 -0.23 -0.00 0.00 -0.80 0.00 0.00 31.60 31.10 1crg h MET 64 CO 0.01 0.67 0.01 1.03 0.23 0.00 0.00 176.91 178.85 1crg h SER 65 N 1.04 0.04 -0.53 1.39 0.87 -1.50 0.16 113.55 115.02 1crg h SER 65 Ca 0.46 -0.24 -0.07 0.00 -1.23 0.00 0.00 61.79 60.71 1crg h SER 65 Cb 0.36 -0.01 -0.02 0.00 -0.44 0.00 0.00 62.40 62.29 1crg h SER 65 CO -0.22 0.27 0.07 -0.33 -0.53 0.00 0.00 176.83 176.10 1crg h GLU 66 N -0.19 0.89 -0.33 2.24 3.07 -1.39 -2.36 114.58 116.51 1crg h GLU 66 Ca 0.01 -0.25 0.05 0.00 -0.50 0.00 0.00 59.36 58.67 1crg h GLU 66 Cb 0.25 -0.10 -0.04 0.00 -0.84 0.00 0.00 28.75 28.02 1crg h GLU 66 CO 0.00 0.88 0.07 -0.92 -1.40 0.00 0.00 179.01 177.64 1crg h TYR 67 N 0.77 0.12 -0.02 4.33 -0.00 0.34 -2.16 116.97 120.35 1crg h TYR 67 Ca 0.16 0.02 0.00 0.00 -0.00 0.00 0.00 58.73 58.91 1crg h TYR 67 Cb 0.43 -0.00 -0.00 0.00 -0.00 0.00 0.00 36.73 37.16 1crg h TYR 67 CO 0.03 0.02 0.01 -0.07 -0.00 0.00 0.00 178.16 178.16 1crg h LEU 68 N 0.19 0.00 -0.55 2.82 3.38 -0.44 -1.22 115.31 119.48 1crg h LEU 68 Ca 0.16 0.00 0.01 0.00 0.09 0.00 0.00 57.88 58.14 1crg h LEU 68 Cb 0.17 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.89 1crg h LEU 68 CO -0.20 0.00 0.36 0.74 0.09 0.00 0.00 178.44 179.43 1crg h THR 69 N 0.00 1.12 -0.26 0.22 2.02 -0.85 -1.22 112.91 113.94 1crg h THR 69 Ca 0.01 -0.25 0.13 0.00 0.77 0.00 0.00 66.41 67.06 1crg h THR 69 Cb 0.04 0.33 -0.18 0.00 -1.74 0.00 0.00 68.15 66.60 1crg h THR 69 CO -0.00 0.13 -0.12 0.21 0.37 0.00 0.00 175.52 176.11 1crg s ASN 70 N -5.68 -0.40 0.00 4.18 3.84 -0.99 -3.64 114.94 112.25 1crg s ASN 70 Ca -0.13 -0.18 0.00 0.00 0.21 0.00 0.00 52.86 52.76 1crg s ASN 70 Cb 0.13 0.58 0.00 0.00 -0.55 0.00 0.00 41.25 41.41 1crg s ASN 70 CO 0.75 -0.05 0.00 -2.65 -2.79 0.00 0.00 177.10 172.36 1crg n PRO 71 N 3.86 0.00 0.00 0.43 -0.02 -0.50 -1.04 135.00 137.73 1crg n PRO 71 Ca 0.06 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.54 1crg n PRO 71 Cb 0.62 -0.91 0.00 0.00 -0.02 0.00 0.00 33.50 33.19 1crg n PRO 71 CO 0.00 0.00 0.00 1.17 1.98 0.00 0.00 175.50 178.65 1crg n LYS 73 N 0.09 0.00 -0.07 -0.52 0.00 -1.26 -0.61 118.16 115.79 1crg n LYS 73 Ca 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 58.31 58.24 1crg n LYS 73 Cb 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 35.03 35.02 1crg n LYS 73 CO 0.00 0.00 0.00 -0.92 0.00 0.00 0.00 177.40 176.48 1crg h TYR 74 N 0.00 0.10 -2.65 5.64 3.20 -1.43 -3.35 116.97 118.49 1crg h TYR 74 Ca 0.00 0.02 -0.60 0.00 3.14 0.00 0.00 58.73 61.28 1crg h TYR 74 Cb 0.00 -0.00 -0.41 0.00 1.54 0.00 0.00 36.73 37.86 1crg h TYR 74 CO 0.00 0.03 -0.74 -0.89 -1.64 0.00 0.00 178.16 174.91 1crg n ILE 75 N -5.08 0.67 -1.63 1.81 5.41 0.22 -5.10 119.36 115.66 1crg n ILE 75 Ca -0.01 -4.40 -0.48 0.00 1.00 0.00 0.00 62.75 58.86 1crg n ILE 75 Cb 0.12 -1.99 -0.04 0.00 -0.71 0.00 0.00 39.64 37.02 1crg n ILE 75 CO 0.00 0.00 0.00 -2.65 0.00 0.00 0.00 176.55 173.90 1crg n PRO 76 N 2.02 1.62 0.00 0.38 -0.02 -1.26 -1.67 135.00 136.08 1crg n PRO 76 Ca 0.24 0.58 0.00 0.00 -2.02 0.00 0.00 63.50 62.31 1crg n PRO 76 Cb 0.41 -2.21 0.00 0.00 -0.02 0.00 0.00 33.50 31.69 1crg n PRO 76 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1crg n GLY 77 N 2.42 0.31 3.75 -1.23 0.00 -1.26 -4.87 105.19 104.31 1crg n GLY 77 Ca 0.15 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.76 1crg n GLY 77 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1crg s THR 78 N -2.00 2.85 -1.93 2.61 -1.32 -0.67 -4.77 115.64 110.42 1crg s THR 78 Ca 0.00 0.73 0.31 0.00 -1.21 0.00 0.00 61.69 61.51 1crg s THR 78 Cb 0.00 -3.46 0.84 0.00 -1.51 0.00 0.00 72.50 68.36 1crg s THR 78 CO 0.00 0.12 2.16 2.29 -2.21 0.00 0.00 174.62 176.98 1crg n LYS 79 N 2.24 0.90 -2.01 7.08 2.85 -1.26 -4.75 118.16 123.22 1crg n LYS 79 Ca 0.06 0.00 -0.41 0.00 -1.05 0.00 0.00 58.31 56.91 1crg n LYS 79 Cb 0.41 -1.50 -0.03 0.00 -0.65 0.00 0.00 35.03 33.27 1crg n LYS 79 CO 0.00 0.00 0.00 1.41 -0.05 0.00 0.00 177.40 178.76 1crg s MET 80 N -2.07 3.05 -1.36 -1.58 1.75 -1.26 -4.89 119.30 112.95 1crg s MET 80 Ca 0.44 1.14 -0.06 0.00 -1.25 0.00 0.00 55.69 55.96 1crg s MET 80 Cb 0.21 -4.27 0.10 0.00 2.84 0.00 0.00 34.83 33.71 1crg s MET 80 CO 0.37 -2.20 2.43 0.00 -0.65 0.00 0.00 175.02 174.98 1crg n ALA 81 N 11.30 6.84 -3.52 4.11 0.00 -1.26 -4.93 120.51 133.05 1crg n ALA 81 Ca 0.22 -4.03 -0.31 0.00 0.00 0.00 0.00 53.44 49.33 1crg n ALA 81 Cb 0.49 -2.85 -0.17 0.00 0.00 0.00 0.00 19.45 16.92 1crg n ALA 81 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.50 177.62 1crg s PHE 82 N -0.70 2.37 0.10 0.00 2.19 -1.26 -5.03 117.98 115.65 1crg s PHE 82 Ca 0.55 -1.10 -0.27 0.00 0.33 0.00 0.00 56.93 56.45 1crg s PHE 82 Cb 0.18 -1.63 -0.12 0.00 -1.31 0.00 0.00 43.02 40.14 1crg s PHE 82 CO -0.09 -0.50 1.67 0.78 1.83 0.00 0.00 175.22 178.91 1crg h GLY 83 N 7.15 -0.40 0.00 13.12 0.00 -1.96 -3.41 103.07 117.57 1crg h GLY 83 Ca -0.28 0.20 0.00 0.00 0.00 0.00 0.00 47.33 47.25 1crg h GLY 83 CO 0.51 -0.18 0.00 0.61 0.00 0.00 0.00 176.54 177.48 1crg n GLY 84 N -1.31 1.42 3.08 4.60 0.00 -1.26 -4.36 105.19 107.37 1crg n GLY 84 Ca -0.08 -1.96 -0.34 0.00 0.00 0.00 0.00 46.02 43.64 1crg n GLY 84 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1crg s LEU 85 N 0.00 5.07 0.25 0.99 1.43 -0.46 -4.99 118.68 120.97 1crg s LEU 85 Ca 0.00 -2.11 0.06 0.00 -1.03 0.00 0.00 54.13 51.05 1crg s LEU 85 Cb 0.00 -1.76 0.29 0.00 0.03 0.00 0.00 46.19 44.75 1crg s LEU 85 CO 0.00 -0.48 1.58 0.11 0.23 0.00 0.00 176.35 177.79 1crg h LYS 86 N 7.85 0.17 -6.22 1.70 1.57 -1.88 -3.38 116.57 116.38 1crg h LYS 86 Ca -0.09 -0.12 -0.56 0.00 -1.87 0.00 0.00 60.65 58.00 1crg h LYS 86 Cb 1.03 0.02 -0.03 0.00 0.08 0.00 0.00 32.23 33.33 1crg h LYS 86 CO 0.64 0.72 0.76 0.15 -0.57 0.00 0.00 179.45 181.15 1crg s LYS 87 N -3.73 4.31 0.39 3.15 1.02 -1.26 -4.94 119.74 118.69 1crg s LYS 87 Ca -0.03 1.59 0.08 0.00 0.02 0.00 0.00 55.97 57.62 1crg s LYS 87 Cb 0.12 -3.63 0.84 0.00 -0.52 0.00 0.00 37.83 34.64 1crg s LYS 87 CO 0.79 -0.53 2.01 1.49 -0.92 0.00 0.00 175.35 178.18 1crg h GLU 88 N 7.64 0.60 -0.52 1.68 4.81 -2.00 -2.70 114.58 124.09 1crg h GLU 88 Ca -0.29 -0.04 -0.08 0.00 -0.13 0.00 0.00 59.36 58.82 1crg h GLU 88 Cb 1.13 -0.13 -0.02 0.00 0.63 0.00 0.00 28.75 30.35 1crg h GLU 88 CO 0.92 0.40 0.02 1.57 -0.73 0.00 0.00 179.01 181.18 1crg h LYS 89 N 0.62 0.90 -0.64 1.92 2.10 -1.97 0.80 116.57 120.29 1crg h LYS 89 Ca 0.24 -0.28 -0.01 0.00 -2.00 0.00 0.00 60.65 58.60 1crg h LYS 89 Cb 0.16 -0.09 -0.03 0.00 -0.90 0.00 0.00 32.23 31.38 1crg h LYS 89 CO -0.07 0.92 0.38 -0.44 -2.00 0.00 0.00 179.45 178.24 1crg h ASP 90 N 0.77 0.78 -0.66 7.07 3.45 -1.89 -1.37 116.42 124.58 1crg h ASP 90 Ca 0.15 -0.07 0.05 0.00 0.43 0.00 0.00 57.03 57.59 1crg h ASP 90 Cb 0.50 -0.20 -0.05 0.00 -0.56 0.00 0.00 39.33 39.02 1crg h ASP 90 CO 0.02 0.62 0.37 0.03 -1.57 0.00 0.00 179.24 178.72 1crg h ARG 91 N 0.87 0.68 -0.07 3.56 3.08 -1.32 0.34 114.38 121.52 1crg h ARG 91 Ca 0.23 -0.04 -0.02 0.00 0.07 0.00 0.00 59.98 60.22 1crg h ARG 91 Cb -0.01 -0.15 -0.00 0.00 0.08 0.00 0.00 29.97 29.89 1crg h ARG 91 CO -0.04 0.45 -0.03 -0.91 -1.07 0.00 0.00 179.97 178.37 1crg h ASN 92 N 0.70 0.16 -0.30 7.04 2.35 -0.13 -1.90 115.58 123.50 1crg h ASN 92 Ca 0.29 -0.41 -0.01 0.00 -0.55 0.00 0.00 56.30 55.62 1crg h ASN 92 Cb 0.14 -0.04 -0.01 0.00 0.05 0.00 0.00 38.32 38.46 1crg h ASN 92 CO -0.16 0.53 0.17 0.44 -1.65 0.00 0.00 177.43 176.75 1crg h ASP 93 N -0.22 0.38 -0.61 5.81 3.32 -1.08 -1.14 116.42 122.88 1crg h ASP 93 Ca 0.02 -0.08 0.01 0.00 0.02 0.00 0.00 57.03 57.00 1crg h ASP 93 Cb 0.47 -0.10 -0.03 0.00 0.22 0.00 0.00 39.33 39.89 1crg h ASP 93 CO 0.01 0.35 0.39 0.25 -1.72 0.00 0.00 179.24 178.52 1crg h LEU 94 N 0.37 0.67 -1.04 1.55 5.85 -0.08 -1.26 115.31 121.36 1crg h LEU 94 Ca 0.11 -0.01 -0.09 0.00 0.84 0.00 0.00 57.88 58.73 1crg h LEU 94 Cb 0.06 -0.16 -0.01 0.00 0.37 0.00 0.00 40.66 40.92 1crg h LEU 94 CO -0.02 0.48 -0.27 0.40 -0.34 0.00 0.00 178.44 178.69 1crg h ILE 95 N 0.79 1.26 -0.38 4.05 2.04 -1.34 -0.31 117.51 123.62 1crg h ILE 95 Ca 0.23 -1.23 -0.02 0.00 1.00 0.00 0.00 64.86 64.84 1crg h ILE 95 Cb -0.05 1.42 -0.02 0.00 -0.74 0.00 0.00 36.82 37.43 1crg h ILE 95 CO -0.07 0.38 0.16 0.74 0.00 0.00 0.00 178.15 179.37 1crg h THR 96 N 0.31 1.19 -0.21 -0.27 2.02 -0.67 0.54 112.91 115.82 1crg h THR 96 Ca 0.05 -0.56 -0.01 0.00 0.77 0.00 0.00 66.41 66.66 1crg h THR 96 Cb 0.64 0.85 -0.01 0.00 -1.74 0.00 0.00 68.15 67.89 1crg h THR 96 CO 0.05 0.20 0.10 0.22 0.37 0.00 0.00 175.52 176.46 1crg h TYR 97 N 0.47 0.30 0.25 3.16 3.20 -0.33 -3.22 116.97 120.80 1crg h TYR 97 Ca 0.13 -0.02 -0.01 0.00 3.14 0.00 0.00 58.73 61.97 1crg h TYR 97 Cb 0.17 -0.09 0.00 0.00 1.54 0.00 0.00 36.73 38.35 1crg h TYR 97 CO -0.01 0.32 -0.12 -0.07 -1.64 0.00 0.00 178.16 176.65 1crg h LEU 98 N 0.20 -0.28 -1.10 2.82 3.38 -0.91 0.51 115.31 119.93 1crg h LEU 98 Ca 0.07 -0.04 0.32 0.00 0.09 0.00 0.00 57.88 58.33 1crg h LEU 98 Cb 0.14 0.07 -0.14 0.00 0.09 0.00 0.00 40.66 40.82 1crg h LEU 98 CO -0.01 -0.15 0.62 0.50 0.09 0.00 0.00 178.44 179.50 1crg h LYS 99 N -0.40 0.31 0.00 1.13 3.64 -0.95 -0.62 116.57 119.68 1crg h LYS 99 Ca -0.03 -0.02 -0.04 0.00 -1.27 0.00 0.00 60.65 59.29 1crg h LYS 99 Cb 0.31 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.05 1crg h LYS 99 CO 0.06 0.21 -0.29 -0.22 -2.27 0.00 0.00 179.45 176.94 1crg h LYS 100 N 0.32 0.00 0.00 1.90 3.64 -1.46 -3.37 116.57 117.60 1crg h LYS 100 Ca 0.72 0.00 -0.07 0.00 -1.27 0.00 0.00 60.65 60.03 1crg h LYS 100 Cb 1.74 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 33.55 1crg h LYS 100 CO -0.53 0.57 -0.34 0.00 -2.27 0.00 0.00 179.45 176.88 1crg h ALA 101 N -0.52 0.93 -0.34 5.00 0.00 0.23 -3.24 119.26 121.32 1crg h ALA 101 Ca -0.06 -0.31 0.00 0.00 0.00 0.00 0.00 54.91 54.54 1crg h ALA 101 Cb 0.69 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.42 1crg h ALA 101 CO -0.04 0.42 0.00 0.25 0.00 0.00 0.00 179.25 179.88 1crg n THR 102 N -3.39 0.45 1.64 0.00 -2.24 -0.26 -4.62 114.28 105.85 1crg n THR 102 Ca 0.01 -0.49 0.15 0.00 -2.27 0.00 0.00 64.05 61.45 1crg n THR 102 Cb 0.53 0.30 0.64 0.00 -2.10 0.00 0.00 70.33 69.70 1crg n THR 102 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71