#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x4t s SER 2 N 0.00 -0.16 0.18 1.61 0.15 -1.26 -5.19 113.70 109.03 1x4t s SER 2 Ca 0.00 -0.08 -0.21 0.00 0.70 0.00 0.00 55.95 56.36 1x4t s SER 2 Cb 0.00 0.22 0.05 0.00 -1.71 0.00 0.00 66.02 64.59 1x4t s SER 2 CO 0.00 -0.38 0.59 -0.55 1.20 0.00 0.00 173.24 174.10 1x4t s SER 3 N -2.52 -0.45 0.00 5.45 0.15 -1.26 -5.15 113.70 109.93 1x4t s SER 3 Ca 0.10 -0.18 0.00 0.00 0.70 0.00 0.00 55.95 56.57 1x4t s SER 3 Cb 0.00 0.60 0.00 0.00 -1.71 0.00 0.00 66.02 64.92 1x4t s SER 3 CO -0.04 -1.03 0.00 0.61 1.20 0.00 0.00 173.24 173.98 1x4t n GLY 4 N -0.37 3.08 2.95 9.45 0.00 -1.26 -5.15 105.19 113.89 1x4t n GLY 4 Ca -0.14 -0.93 -0.14 0.00 0.00 0.00 0.00 46.02 44.81 1x4t n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1x4t s SER 5 N 0.00 0.35 -0.04 1.61 0.15 -1.26 -5.15 113.70 109.37 1x4t s SER 5 Ca 0.00 0.47 -0.04 0.00 0.70 0.00 0.00 55.95 57.08 1x4t s SER 5 Cb 0.00 0.46 0.01 0.00 -1.71 0.00 0.00 66.02 64.78 1x4t s SER 5 CO 0.00 -0.22 0.11 -0.44 1.20 0.00 0.00 173.24 173.89 1x4t s SER 6 N 2.09 -0.10 0.00 5.45 0.01 -1.26 -5.12 113.70 114.77 1x4t s SER 6 Ca -0.01 0.18 0.00 0.00 1.31 0.00 0.00 55.95 57.43 1x4t s SER 6 Cb -0.12 0.22 0.00 0.00 0.21 0.00 0.00 66.02 66.34 1x4t s SER 6 CO -0.07 -0.07 0.00 0.61 0.41 0.00 0.00 173.24 174.12 1x4t n GLY 7 N 2.88 -0.75 3.45 3.44 0.00 -1.26 -5.15 105.19 107.81 1x4t n GLY 7 Ca -0.13 0.83 -0.42 0.00 0.00 0.00 0.00 46.02 46.29 1x4t n GLY 7 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1x4t n LYS 8 N 0.00 0.55 -3.58 1.61 4.76 -1.26 -4.99 118.16 115.25 1x4t n LYS 8 Ca 0.00 0.20 -0.15 0.00 -2.87 0.00 0.00 58.31 55.49 1x4t n LYS 8 Cb 0.00 -1.45 -0.06 0.00 -1.84 0.00 0.00 35.03 31.68 1x4t n LYS 8 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 1x4t s VAL 9 N -1.41 0.02 0.37 -0.18 0.11 -1.26 -5.18 120.40 112.88 1x4t s VAL 9 Ca 0.62 -0.20 0.08 0.00 -2.93 0.00 0.00 61.98 59.55 1x4t s VAL 9 Cb -0.64 -0.95 -0.05 0.00 -1.53 0.00 0.00 36.38 33.21 1x4t s VAL 9 CO 0.58 -0.11 0.10 -1.59 -3.33 0.00 0.00 175.10 170.75 1x4t s LYS 10 N -2.10 2.20 -0.07 1.54 0.00 -1.26 -5.15 119.74 114.89 1x4t s LYS 10 Ca -0.07 -1.75 -0.11 0.00 0.00 0.00 0.00 55.97 54.04 1x4t s LYS 10 Cb -0.01 -2.00 0.02 0.00 0.00 0.00 0.00 37.83 35.85 1x4t s LYS 10 CO 0.01 0.03 0.28 -1.83 0.00 0.00 0.00 175.35 173.84 1x4t s GLU 11 N -3.81 0.45 -0.15 1.78 1.03 -1.26 -5.16 118.70 111.59 1x4t s GLU 11 Ca 0.38 0.13 -0.07 0.00 0.03 0.00 0.00 54.97 55.45 1x4t s GLU 11 Cb 0.01 0.21 -0.04 0.00 -0.80 0.00 0.00 34.13 33.51 1x4t s GLU 11 CO 0.21 -0.09 0.08 0.50 -1.33 0.00 0.00 175.26 174.64 1x4t s ARG 12 N -0.46 3.64 0.35 -4.83 3.00 -1.26 -5.07 118.95 114.32 1x4t s ARG 12 Ca -0.06 -0.27 -0.29 0.00 -1.00 0.00 0.00 55.73 54.12 1x4t s ARG 12 Cb -0.04 -3.15 -0.11 0.00 0.00 0.00 0.00 34.95 31.65 1x4t s ARG 12 CO 0.02 0.53 1.51 0.50 0.00 0.00 0.00 175.30 177.85 1x4t s ARG 13 N -0.33 4.12 0.00 5.12 3.52 -1.26 -5.01 118.95 125.11 1x4t s ARG 13 Ca 0.10 2.56 0.00 0.00 -0.13 0.00 0.00 55.73 58.26 1x4t s ARG 13 Cb -0.12 -2.98 0.00 0.00 -1.56 0.00 0.00 34.95 30.29 1x4t s ARG 13 CO 0.01 -0.55 0.00 -0.35 -0.81 0.00 0.00 175.30 173.61 1x4t n PRO 14 N 0.90 0.23 0.00 5.12 -0.04 -1.26 -5.04 135.00 134.91 1x4t n PRO 14 Ca 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.49 1x4t n PRO 14 Cb 0.39 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.85 1x4t n PRO 14 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 1x4t n PHE 15 N -1.28 0.00 -3.53 0.54 7.35 -1.26 -4.99 117.46 114.30 1x4t n PHE 15 Ca 0.00 0.00 -0.42 0.00 -0.76 0.00 0.00 57.45 56.27 1x4t n PHE 15 Cb 0.00 0.00 -0.10 0.00 0.35 0.00 0.00 39.48 39.73 1x4t n PHE 15 CO 0.00 0.00 0.00 -0.51 -0.76 0.00 0.00 176.76 175.49 1x4t s LEU 16 N -3.50 5.15 0.63 -2.13 1.43 -1.26 -4.93 118.68 114.07 1x4t s LEU 16 Ca 0.00 -1.23 0.28 0.00 -1.03 0.00 0.00 54.13 52.15 1x4t s LEU 16 Cb 0.00 -2.07 1.49 0.00 0.03 0.00 0.00 46.19 45.64 1x4t s LEU 16 CO 0.00 -0.51 1.87 0.00 0.23 0.00 0.00 176.35 177.94 1x4t h ALA 17 N 8.54 1.79 0.01 4.21 0.00 -1.94 0.37 119.26 132.24 1x4t h ALA 17 Ca -0.26 -0.01 -0.14 0.00 0.00 0.00 0.00 54.91 54.51 1x4t h ALA 17 Cb 1.10 0.02 0.01 0.00 0.00 0.00 0.00 17.79 18.92 1x4t h ALA 17 CO 0.76 -0.55 -0.55 0.66 0.00 0.00 0.00 179.25 179.57 1x4t h SER 18 N 0.00 0.47 -1.02 0.00 4.64 -1.94 -3.24 113.55 112.47 1x4t h SER 18 Ca 0.11 -0.78 0.26 0.00 -0.47 0.00 0.00 61.79 60.92 1x4t h SER 18 Cb 0.98 -0.14 -0.07 0.00 -0.31 0.00 0.00 62.40 62.85 1x4t h SER 18 CO -0.00 1.19 0.68 -0.33 -0.87 0.00 0.00 176.83 177.50 1x4t h GLU 19 N -0.19 0.28 -5.89 4.77 4.39 -1.33 -3.32 114.58 113.28 1x4t h GLU 19 Ca -0.07 -0.02 -0.44 0.00 0.34 0.00 0.00 59.36 59.17 1x4t h GLU 19 Cb 1.28 -0.06 -0.07 0.00 -0.10 0.00 0.00 28.75 29.79 1x4t h GLU 19 CO 0.11 0.18 1.13 0.00 -1.16 0.00 0.00 179.01 179.27 1x4t n THR 21 N 7.39 1.55 -4.00 0.00 -2.24 -1.25 -4.73 114.28 111.00 1x4t n THR 21 Ca 0.37 -0.54 -0.31 0.00 -2.27 0.00 0.00 64.05 61.30 1x4t n THR 21 Cb 0.49 -0.80 -0.15 0.00 -2.10 0.00 0.00 70.33 67.77 1x4t n THR 21 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 1x4t s GLU 22 N -1.03 1.91 0.14 -0.78 2.02 -1.26 -5.01 118.70 114.68 1x4t s GLU 22 Ca 0.17 -1.15 -0.19 0.00 0.02 0.00 0.00 54.97 53.82 1x4t s GLU 22 Cb 0.14 -2.72 0.01 0.00 0.10 0.00 0.00 34.13 31.66 1x4t s GLU 22 CO 0.03 -0.58 1.70 1.25 0.02 0.00 0.00 175.26 177.69 1x4t h LEU 23 N 7.87 -0.18 0.00 1.80 5.85 -1.94 0.00 115.31 128.72 1x4t h LEU 23 Ca -0.19 0.07 0.00 0.00 0.84 0.00 0.00 57.88 58.60 1x4t h LEU 23 Cb 1.06 0.13 0.00 0.00 0.37 0.00 0.00 40.66 42.22 1x4t h LEU 23 CO 0.44 -0.06 0.00 -0.81 -0.34 0.00 0.00 178.44 177.67 1x4t n PRO 24 N -5.19 0.13 -0.03 5.25 -0.04 -1.26 -2.83 135.00 131.03 1x4t n PRO 24 Ca -0.01 0.19 -0.22 0.00 -0.04 0.00 0.00 63.50 63.42 1x4t n PRO 24 Cb 0.14 -1.50 -0.13 0.00 -0.04 0.00 0.00 33.50 31.97 1x4t n PRO 24 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1x4t n LYS 25 N -1.37 0.71 0.10 0.54 4.76 -0.10 -4.03 118.16 118.77 1x4t n LYS 25 Ca 0.06 0.33 0.11 0.00 -2.87 0.00 0.00 58.31 55.94 1x4t n LYS 25 Cb 0.14 -1.71 0.46 0.00 -1.84 0.00 0.00 35.03 32.07 1x4t n LYS 25 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1x4t n ALA 26 N -3.13 1.71 0.13 7.82 0.00 -0.70 -2.32 120.51 124.03 1x4t n ALA 26 Ca -0.33 0.05 0.01 0.00 0.00 0.00 0.00 53.44 53.18 1x4t n ALA 26 Cb 0.96 -1.37 0.03 0.00 0.00 0.00 0.00 19.45 19.07 1x4t n ALA 26 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 1x4t h GLU 27 N 0.00 0.00 0.00 0.00 5.08 -1.67 -3.12 114.58 114.87 1x4t h GLU 27 Ca 0.00 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.32 1x4t h GLU 27 Cb 0.37 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.61 1x4t h GLU 27 CO 0.00 0.56 -1.43 0.36 -1.00 0.00 0.00 179.01 177.51 1x4t n LYS 28 N -3.27 0.63 0.14 2.33 2.85 -0.98 -3.96 118.16 115.90 1x4t n LYS 28 Ca 0.02 0.03 0.13 0.00 -1.05 0.00 0.00 58.31 57.44 1x4t n LYS 28 Cb 0.75 -1.72 0.33 0.00 -0.65 0.00 0.00 35.03 33.74 1x4t n LYS 28 CO 0.00 0.00 0.00 -1.49 -0.05 0.00 0.00 177.40 175.86 1x4t h TRP 29 N 0.00 0.00 0.19 5.58 -0.00 -1.52 -3.04 115.95 117.16 1x4t h TRP 29 Ca -0.05 0.00 -0.29 0.00 -0.00 0.00 0.00 58.89 58.55 1x4t h TRP 29 Cb 1.14 0.00 0.02 0.00 -0.00 0.00 0.00 29.16 30.32 1x4t h TRP 29 CO 0.00 0.00 -1.37 0.07 -0.00 0.00 0.00 178.44 177.14 1x4t h ARG 30 N 0.00 0.40 0.00 0.49 0.11 -1.67 -3.24 114.38 110.47 1x4t h ARG 30 Ca 0.00 -0.68 -0.09 0.00 0.10 0.00 0.00 59.98 59.30 1x4t h ARG 30 Cb 0.82 0.25 -0.01 0.00 1.11 0.00 0.00 29.97 32.14 1x4t h ARG 30 CO 0.00 1.33 -0.43 0.07 0.10 0.00 0.00 179.97 181.03 1x4t h ARG 31 N -0.07 0.00 -0.08 0.08 0.11 -1.69 -2.42 114.38 110.32 1x4t h ARG 31 Ca -0.26 0.00 -0.11 0.00 0.10 0.00 0.00 59.98 59.71 1x4t h ARG 31 Cb 1.96 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 33.02 1x4t h ARG 31 CO 0.19 0.43 -0.44 0.37 0.10 0.00 0.00 179.97 180.62 1x4t h GLN 32 N 0.00 0.17 0.05 0.08 -0.00 -1.63 -3.08 115.11 110.70 1x4t h GLN 32 Ca -0.00 -0.09 -0.08 0.00 -0.00 0.00 0.00 58.65 58.48 1x4t h GLN 32 Cb 0.85 0.00 0.01 0.00 0.00 0.00 0.00 27.48 28.34 1x4t h GLN 32 CO 0.06 0.58 -0.35 0.82 0.00 0.00 0.00 178.83 179.95 1x4t h ILE 33 N 0.14 1.63 -0.79 2.39 2.04 -1.53 -3.29 117.51 118.11 1x4t h ILE 33 Ca 0.01 -2.31 0.19 0.00 1.00 0.00 0.00 64.86 63.75 1x4t h ILE 33 Cb 0.84 3.16 -0.13 0.00 -0.74 0.00 0.00 36.82 39.95 1x4t h ILE 33 CO 0.06 0.63 0.08 0.40 0.00 0.00 0.00 178.15 179.32 1x4t h ILE 34 N -0.65 0.34 -0.76 -0.67 2.04 -1.45 0.14 117.51 116.50 1x4t h ILE 34 Ca -0.06 -0.05 0.04 0.00 1.00 0.00 0.00 64.86 65.79 1x4t h ILE 34 Cb 1.22 0.19 -0.05 0.00 -0.74 0.00 0.00 36.82 37.44 1x4t h ILE 34 CO 0.07 0.03 0.47 1.23 0.00 0.00 0.00 178.15 179.94 1x4t h GLY 35 N 0.14 1.10 0.72 5.37 0.00 -1.65 -2.50 103.07 106.26 1x4t h GLY 35 Ca 0.45 -0.35 0.01 0.00 0.00 0.00 0.00 47.33 47.44 1x4t h GLY 35 CO -0.66 0.28 -0.17 0.83 0.00 0.00 0.00 176.54 176.83 1x4t h GLU 36 N 0.91 -0.32 -0.38 4.80 5.08 -0.81 -2.10 114.58 121.75 1x4t h GLU 36 Ca 0.31 0.02 0.08 0.00 -1.00 0.00 0.00 59.36 58.77 1x4t h GLU 36 Cb 0.05 0.07 -0.08 0.00 0.50 0.00 0.00 28.75 29.30 1x4t h GLU 36 CO -0.13 -0.21 -0.14 0.82 -1.00 0.00 0.00 179.01 178.35 1x4t h ILE 37 N -0.33 0.53 0.16 3.13 2.04 -1.17 -2.50 117.51 119.37 1x4t h ILE 37 Ca 0.02 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.88 1x4t h ILE 37 Cb 0.35 0.53 -0.03 0.00 -0.74 0.00 0.00 36.82 36.93 1x4t h ILE 37 CO -0.08 0.00 -0.34 -1.28 0.00 0.00 0.00 178.15 176.45 1x4t h SER 38 N -0.06 -0.98 -1.55 1.72 0.87 -1.19 0.45 113.55 112.80 1x4t h SER 38 Ca 0.19 0.10 0.49 0.00 -1.23 0.00 0.00 61.79 61.33 1x4t h SER 38 Cb 0.34 0.35 -0.11 0.00 -0.44 0.00 0.00 62.40 62.54 1x4t h SER 38 CO -0.42 -0.38 1.05 0.11 -0.53 0.00 0.00 176.83 176.66 1x4t h LYS 39 N -0.54 0.03 0.12 2.24 1.79 -1.13 1.41 116.57 120.48 1x4t h LYS 39 Ca -0.02 -0.00 -0.30 0.00 -2.18 0.00 0.00 60.65 58.15 1x4t h LYS 39 Cb 0.51 -0.01 -0.00 0.00 -1.58 0.00 0.00 32.23 31.15 1x4t h LYS 39 CO -0.14 0.02 -1.48 0.87 -1.08 0.00 0.00 179.45 177.64 1x4t h LYS 40 N 0.03 0.26 -0.63 3.15 1.57 -0.74 -3.29 116.57 116.92 1x4t h LYS 40 Ca 0.86 -0.44 0.03 0.00 -1.87 0.00 0.00 60.65 59.23 1x4t h LYS 40 Cb 3.03 0.16 -0.03 0.00 0.08 0.00 0.00 32.23 35.47 1x4t h LYS 40 CO -0.27 1.13 0.42 0.28 -0.57 0.00 0.00 179.45 180.44 1x4t h VAL 41 N 0.07 1.11 -0.03 0.50 2.07 0.64 -2.43 116.25 118.18 1x4t h VAL 41 Ca -0.22 -0.27 -0.01 0.00 0.82 0.00 0.00 66.70 67.02 1x4t h VAL 41 Cb 2.01 0.26 -0.00 0.00 -1.52 0.00 0.00 31.29 32.04 1x4t h VAL 41 CO 0.17 0.14 -0.00 0.00 0.02 0.00 0.00 177.57 177.90 1x4t h ALA 42 N 1.62 0.04 -0.58 1.67 0.00 -1.34 -1.27 119.26 119.39 1x4t h ALA 42 Ca 0.25 -0.18 0.13 0.00 0.00 0.00 0.00 54.91 55.11 1x4t h ALA 42 Cb 0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 17.78 1x4t h ALA 42 CO -0.07 -0.28 0.40 1.96 0.00 0.00 0.00 179.25 181.26 1x4t h GLN 43 N -0.27 0.22 0.00 0.00 4.20 -1.54 -1.49 115.11 116.23 1x4t h GLN 43 Ca 0.01 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 58.68 1x4t h GLN 43 Cb 0.35 -0.05 0.00 0.00 0.30 0.00 0.00 27.48 28.08 1x4t h GLN 43 CO 0.00 0.14 -0.09 0.82 -0.67 0.00 0.00 178.83 179.03 1x4t h ILE 44 N 0.22 1.63 -0.63 2.54 1.08 -1.26 -3.24 117.51 117.86 1x4t h ILE 44 Ca 0.28 -1.98 0.15 0.00 -0.39 0.00 0.00 64.86 62.92 1x4t h ILE 44 Cb 0.79 2.95 -0.03 0.00 -3.07 0.00 0.00 36.82 37.45 1x4t h ILE 44 CO -0.05 0.52 0.43 1.56 -0.69 0.00 0.00 178.15 179.92 1x4t h GLN 45 N -0.73 0.19 -0.11 2.37 1.08 -0.59 -1.48 115.11 115.84 1x4t h GLN 45 Ca -0.01 -0.01 -0.01 0.00 -1.45 0.00 0.00 58.65 57.17 1x4t h GLN 45 Cb 0.91 -0.04 -0.00 0.00 -0.05 0.00 0.00 27.48 28.29 1x4t h GLN 45 CO 0.02 0.13 0.04 -0.91 -0.95 0.00 0.00 178.83 177.16 1x4t h ASN 46 N 0.20 0.16 -4.40 1.46 2.35 -1.34 -3.47 115.58 110.54 1x4t h ASN 46 Ca 0.30 -0.17 -0.31 0.00 -0.55 0.00 0.00 56.30 55.57 1x4t h ASN 46 Cb 0.91 -0.04 0.09 0.00 0.05 0.00 0.00 38.32 39.33 1x4t h ASN 46 CO -0.05 0.29 -0.51 0.00 -1.65 0.00 0.00 177.43 175.50 1x4t n ALA 47 N -2.22 -0.94 -2.69 -0.83 0.00 -0.56 -4.93 120.51 108.35 1x4t n ALA 47 Ca -0.05 0.29 -0.03 0.00 0.00 0.00 0.00 53.44 53.65 1x4t n ALA 47 Cb 0.12 -4.03 0.05 0.00 0.00 0.00 0.00 19.45 15.59 1x4t n ALA 47 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1x4t n GLY 48 N -1.58 2.33 0.01 0.00 0.00 -1.26 -4.81 105.19 99.88 1x4t n GLY 48 Ca -0.02 -1.24 -0.00 0.00 0.00 0.00 0.00 46.02 44.75 1x4t n GLY 48 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1x4t n LEU 49 N -0.52 0.00 0.00 0.99 4.77 -1.26 -5.12 117.00 115.86 1x4t n LEU 49 Ca 0.12 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.10 1x4t n LEU 49 Cb 0.85 0.06 0.00 0.00 -2.33 0.00 0.00 43.42 42.00 1x4t n LEU 49 CO 0.10 0.06 0.00 0.61 -1.33 0.00 0.00 177.39 176.83 1x4t n GLY 50 N 2.59 3.93 0.12 -0.72 0.00 -1.26 -4.67 105.19 105.19 1x4t n GLY 50 Ca -0.04 -1.25 -0.03 0.00 0.00 0.00 0.00 46.02 44.70 1x4t n GLY 50 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1x4t n GLU 51 N 0.00 -0.13 -0.28 1.61 0.28 -1.26 0.12 120.64 120.98 1x4t n GLU 51 Ca 0.00 0.80 0.05 0.00 -0.16 0.00 0.00 57.16 57.85 1x4t n GLU 51 Cb 0.00 -1.19 0.14 0.00 1.43 0.00 0.00 31.44 31.83 1x4t n GLU 51 CO 0.00 0.00 0.00 0.27 -0.16 0.00 0.00 177.13 177.24 1x4t h PHE 52 N 0.00 -0.23 0.60 -1.84 -0.00 -2.01 -2.00 116.94 111.46 1x4t h PHE 52 Ca 0.05 0.07 -0.03 0.00 -0.00 0.00 0.00 57.97 58.05 1x4t h PHE 52 Cb 0.12 0.23 0.01 0.00 -0.00 0.00 0.00 35.95 36.31 1x4t h PHE 52 CO -0.64 -0.31 -0.29 0.00 -0.00 0.00 0.00 178.31 177.07 1x4t h ARG 53 N 0.04 -0.78 -0.69 6.09 2.47 0.62 -2.71 114.38 119.42 1x4t h ARG 53 Ca 0.42 0.05 0.18 0.00 -1.26 0.00 0.00 59.98 59.38 1x4t h ARG 53 Cb 0.72 0.18 -0.13 0.00 -1.65 0.00 0.00 29.97 29.08 1x4t h ARG 53 CO -0.77 -0.52 -0.01 -0.89 0.56 0.00 0.00 179.97 178.34 1x4t n ILE 54 N -4.17 -0.29 -0.11 2.04 -0.00 0.28 0.22 119.36 117.33 1x4t n ILE 54 Ca -0.10 1.53 -0.09 0.00 -0.00 0.00 0.00 62.75 64.09 1x4t n ILE 54 Cb 0.32 -2.22 -0.01 0.00 -0.00 0.00 0.00 39.64 37.73 1x4t n ILE 54 CO 0.00 0.00 0.00 0.03 -0.00 0.00 0.00 176.55 176.58 1x4t h ARG 55 N 0.00 0.48 -0.22 0.38 2.47 -1.26 -1.07 114.38 115.16 1x4t h ARG 55 Ca 0.41 -0.04 0.06 0.00 -1.26 0.00 0.00 59.98 59.15 1x4t h ARG 55 Cb 0.83 -0.10 -0.01 0.00 -1.65 0.00 0.00 29.97 29.04 1x4t h ARG 55 CO -0.66 0.36 0.16 -0.44 0.56 0.00 0.00 179.97 179.96 1x4t h ASP 56 N 0.46 0.00 0.14 7.04 3.32 0.31 -0.20 116.42 127.48 1x4t h ASP 56 Ca 0.13 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.17 1x4t h ASP 56 Cb 0.01 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.56 1x4t h ASP 56 CO -0.02 0.00 -0.07 -0.07 -1.72 0.00 0.00 179.24 177.36 1x4t h LEU 57 N 0.00 -0.16 -0.99 1.55 3.38 -0.53 -3.30 115.31 115.27 1x4t h LEU 57 Ca 0.11 0.01 0.19 0.00 0.09 0.00 0.00 57.88 58.27 1x4t h LEU 57 Cb 0.43 0.04 -0.11 0.00 0.09 0.00 0.00 40.66 41.11 1x4t h LEU 57 CO -0.00 0.30 0.59 0.78 0.09 0.00 0.00 178.44 180.19 1x4t h ASN 58 N -1.00 0.74 -0.77 -0.43 2.35 -1.06 -0.14 115.58 115.26 1x4t h ASN 58 Ca -0.02 0.10 0.17 0.00 -0.55 0.00 0.00 56.30 56.00 1x4t h ASN 58 Cb 0.14 -0.03 -0.11 0.00 0.05 0.00 0.00 38.32 38.37 1x4t h ASN 58 CO 0.03 0.25 0.22 -0.78 -1.65 0.00 0.00 177.43 175.50 1x4t h ASP 59 N 0.73 0.08 -0.14 5.81 3.58 -1.15 -1.17 116.42 124.16 1x4t h ASP 59 Ca 0.57 0.15 -0.11 0.00 0.42 0.00 0.00 57.03 58.06 1x4t h ASP 59 Cb 0.91 0.18 0.00 0.00 1.72 0.00 0.00 39.33 42.14 1x4t h ASP 59 CO -0.39 -0.03 -0.36 -0.33 -2.88 0.00 0.00 179.24 175.25 1x4t h GLU 60 N 0.30 0.48 -0.87 0.28 4.39 -1.12 -3.28 114.58 114.76 1x4t h GLU 60 Ca 0.44 -0.34 0.09 0.00 0.34 0.00 0.00 59.36 59.90 1x4t h GLU 60 Cb 0.77 0.05 -0.11 0.00 -0.10 0.00 0.00 28.75 29.36 1x4t h GLU 60 CO -0.51 0.95 -0.47 -0.89 -1.16 0.00 0.00 179.01 176.93 1x4t n ILE 61 N -4.34 -0.56 -0.04 3.13 2.08 -0.46 0.04 119.36 119.21 1x4t n ILE 61 Ca -0.07 2.10 -0.08 0.00 0.56 0.00 0.00 62.75 65.26 1x4t n ILE 61 Cb 0.51 -2.64 -0.02 0.00 -0.75 0.00 0.00 39.64 36.75 1x4t n ILE 61 CO 0.00 0.00 0.00 0.78 0.56 0.00 0.00 176.55 177.89 1x4t h ASN 62 N 0.00 -0.43 -0.99 4.38 2.35 -1.60 0.81 115.58 120.11 1x4t h ASN 62 Ca 0.18 0.10 0.16 0.00 -0.55 0.00 0.00 56.30 56.19 1x4t h ASN 62 Cb 0.40 0.23 -0.09 0.00 0.05 0.00 0.00 38.32 38.91 1x4t h ASN 62 CO -0.83 -0.17 0.62 0.11 -1.65 0.00 0.00 177.43 175.51 1x4t h LYS 63 N -0.11 0.78 -0.17 0.81 1.79 -0.44 0.26 116.57 119.49 1x4t h LYS 63 Ca 0.13 -0.05 -0.18 0.00 -2.18 0.00 0.00 60.65 58.37 1x4t h LYS 63 Cb 0.30 -0.18 -0.00 0.00 -1.58 0.00 0.00 32.23 30.77 1x4t h LYS 63 CO -0.30 0.52 -0.63 -0.07 -1.08 0.00 0.00 179.45 177.90 1x4t h LEU 64 N 0.81 0.68 0.46 2.94 3.38 0.44 -3.14 115.31 120.88 1x4t h LEU 64 Ca 0.53 -0.40 -0.02 0.00 0.09 0.00 0.00 57.88 58.08 1x4t h LEU 64 Cb 0.77 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 41.32 1x4t h LEU 64 CO -0.31 1.14 -0.22 0.25 0.09 0.00 0.00 178.44 179.39 1x4t h LEU 65 N 0.44 -0.52 -0.81 1.67 5.85 0.10 -2.86 115.31 119.18 1x4t h LEU 65 Ca -0.01 -0.06 0.20 0.00 0.84 0.00 0.00 57.88 58.85 1x4t h LEU 65 Cb 1.20 0.13 -0.13 0.00 0.37 0.00 0.00 40.66 42.23 1x4t h LEU 65 CO 0.12 -0.26 0.14 0.03 -0.34 0.00 0.00 178.44 178.13 1x4t h ARG 66 N -0.78 0.18 -0.72 1.25 3.08 -1.17 0.24 114.38 116.45 1x4t h ARG 66 Ca -0.06 -0.01 0.08 0.00 0.07 0.00 0.00 59.98 60.05 1x4t h ARG 66 Cb 0.55 -0.04 -0.06 0.00 0.08 0.00 0.00 29.97 30.49 1x4t h ARG 66 CO 0.10 0.12 0.40 1.49 -1.07 0.00 0.00 179.97 181.01 1x4t h GLU 67 N 0.18 0.68 -0.52 0.04 4.57 -1.48 -1.99 114.58 116.06 1x4t h GLU 67 Ca 0.48 -0.04 0.02 0.00 -1.18 0.00 0.00 59.36 58.64 1x4t h GLU 67 Cb 0.90 -0.15 -0.03 0.00 -0.16 0.00 0.00 28.75 29.30 1x4t h GLU 67 CO -0.64 0.45 0.31 -0.22 -1.18 0.00 0.00 179.01 177.73 1x4t h LYS 68 N 0.70 0.60 -0.10 1.92 3.64 -0.31 -0.74 116.57 122.28 1x4t h LYS 68 Ca 0.34 -0.04 0.03 0.00 -1.27 0.00 0.00 60.65 59.71 1x4t h LYS 68 Cb 0.27 -0.14 -0.00 0.00 -0.41 0.00 0.00 32.23 31.95 1x4t h LYS 68 CO -0.22 0.40 0.18 0.78 -2.27 0.00 0.00 179.45 178.32 1x4t h GLY 69 N 0.62 0.00 0.65 5.01 0.00 -0.76 0.32 103.07 108.90 1x4t h GLY 69 Ca 0.21 0.00 -0.21 0.00 0.00 0.00 0.00 47.33 47.32 1x4t h GLY 69 CO -0.09 0.00 -1.75 1.42 0.00 0.00 0.00 176.54 176.12 1x4t n HIS 70 N -3.44 0.65 -0.04 5.60 8.25 -0.50 -3.77 115.22 121.97 1x4t n HIS 70 Ca -0.00 0.22 -0.02 0.00 -0.26 0.00 0.00 57.72 57.66 1x4t n HIS 70 Cb 0.28 -1.02 -0.01 0.00 1.12 0.00 0.00 29.99 30.36 1x4t n HIS 70 CO 0.00 0.00 0.00 -1.49 0.64 0.00 0.00 176.34 175.49 1x4t h TRP 71 N 0.00 0.00 0.00 4.41 4.06 0.34 -1.52 115.95 123.24 1x4t h TRP 71 Ca -0.25 0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.70 1x4t h TRP 71 Cb 1.74 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 29.90 1x4t h TRP 71 CO 0.00 0.00 0.28 0.93 -3.56 0.00 0.00 178.44 176.09 1x4t h GLU 72 N -0.65 0.00 0.03 0.49 3.07 -0.71 0.39 114.58 117.19 1x4t h GLU 72 Ca 0.00 0.00 -0.37 0.00 -0.50 0.00 0.00 59.36 58.49 1x4t h GLU 72 Cb 0.17 0.00 -0.05 0.00 -0.84 0.00 0.00 28.75 28.02 1x4t h GLU 72 CO 0.00 0.00 -2.26 1.55 -1.40 0.00 0.00 179.01 176.90 1x4t n VAL 73 N -2.64 1.56 0.04 3.13 3.14 -1.25 -1.91 118.33 120.39 1x4t n VAL 73 Ca -0.02 -0.67 0.02 0.00 -2.96 0.00 0.00 64.34 60.71 1x4t n VAL 73 Cb 0.32 -1.27 0.36 0.00 -1.06 0.00 0.00 33.84 32.18 1x4t n VAL 73 CO 0.00 0.00 0.00 -0.09 -6.46 0.00 0.00 176.83 170.28 1x4t h ARG 74 N 0.02 0.44 -0.48 1.45 9.65 0.13 -2.16 114.38 123.43 1x4t h ARG 74 Ca -0.51 -0.08 0.02 0.00 -1.10 0.00 0.00 59.98 58.31 1x4t h ARG 74 Cb 2.01 -0.07 -0.02 0.00 -1.39 0.00 0.00 29.97 30.50 1x4t h ARG 74 CO -0.00 0.45 0.32 0.82 2.80 0.00 0.00 179.97 184.36 1x4t h ILE 75 N 0.43 1.09 0.08 1.20 2.04 -1.48 -0.31 117.51 120.57 1x4t h ILE 75 Ca 0.10 -0.21 -0.25 0.00 1.00 0.00 0.00 64.86 65.50 1x4t h ILE 75 Cb 0.25 0.43 0.02 0.00 -0.74 0.00 0.00 36.82 36.78 1x4t h ILE 75 CO 0.00 0.11 -1.02 0.50 0.00 0.00 0.00 178.15 177.74 1x4t h LYS 76 N 0.61 0.55 0.00 2.37 3.64 -1.18 0.55 116.57 123.10 1x4t h LYS 76 Ca 0.18 -0.70 0.00 0.00 -1.27 0.00 0.00 60.65 58.87 1x4t h LYS 76 Cb -0.00 0.22 0.00 0.00 -0.41 0.00 0.00 32.23 32.04 1x4t h LYS 76 CO -0.04 1.30 0.00 0.93 -2.27 0.00 0.00 179.45 179.36 1x4t h GLU 77 N 0.12 0.00 0.00 1.90 5.08 -1.02 -2.47 114.58 118.19 1x4t h GLU 77 Ca -0.15 0.00 -0.24 0.00 -1.00 0.00 0.00 59.36 57.97 1x4t h GLU 77 Cb 1.72 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.93 1x4t h GLU 77 CO 0.20 0.00 -1.40 -0.07 -1.00 0.00 0.00 179.01 176.73 1x4t h LEU 78 N 0.00 0.00 0.00 1.33 3.38 -1.05 -3.48 115.31 115.49 1x4t h LEU 78 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1x4t h LEU 78 Cb 0.36 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.11 1x4t h LEU 78 CO 0.00 0.90 0.00 0.61 0.09 0.00 0.00 178.44 180.04 1x4t n GLY 79 N 1.46 0.88 0.00 0.83 0.00 -0.93 -4.98 105.19 102.44 1x4t n GLY 79 Ca -0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.92 1x4t n GLY 79 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1x4t n GLY 80 N 0.00 5.30 3.75 -0.02 0.00 0.19 -5.00 105.19 109.41 1x4t n GLY 80 Ca 0.00 -1.99 -0.30 0.00 0.00 0.00 0.00 46.02 43.72 1x4t n GLY 80 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x4t s PRO 81 N 1.95 1.82 -0.27 1.61 0.04 -1.26 -4.29 135.00 134.60 1x4t s PRO 81 Ca 0.00 1.02 -0.07 0.00 0.04 0.00 0.00 61.00 61.99 1x4t s PRO 81 Cb 0.00 -1.86 -0.01 0.00 0.04 0.00 0.00 34.50 32.67 1x4t s PRO 81 CO 0.00 -1.91 0.06 0.16 0.04 0.00 0.00 177.00 175.36 1x4t s ASP 82 N -3.41 5.04 -0.04 6.66 1.47 -1.26 -2.69 116.67 122.44 1x4t s ASP 82 Ca 0.62 -0.45 0.07 0.00 1.18 0.00 0.00 52.55 53.97 1x4t s ASP 82 Cb -0.17 -1.89 -0.10 0.00 -0.34 0.00 0.00 42.92 40.42 1x4t s ASP 82 CO 0.56 -0.11 0.09 -1.22 0.68 0.00 0.00 175.17 175.18 1x4t n TYR 83 N 4.89 0.00 -0.01 2.11 4.01 -0.81 -4.50 117.16 122.85 1x4t n TYR 83 Ca -0.16 0.00 -0.20 0.00 -0.16 0.00 0.00 57.90 57.38 1x4t n TYR 83 Cb 0.50 -0.27 -0.14 0.00 -0.31 0.00 0.00 39.34 39.12 1x4t n TYR 83 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1x4t n GLY 84 N 2.34 -0.56 0.11 2.72 0.00 -0.91 -4.33 105.19 104.56 1x4t n GLY 84 Ca -0.07 -0.26 -0.13 0.00 0.00 0.00 0.00 46.02 45.56 1x4t n GLY 84 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1x4t h LYS 85 N 0.06 -0.18 -1.97 1.61 1.63 -1.84 -2.77 116.57 113.10 1x4t h LYS 85 Ca -0.44 0.01 -0.16 0.00 -0.85 0.00 0.00 60.65 59.21 1x4t h LYS 85 Cb 2.02 0.04 -0.06 0.00 -0.60 0.00 0.00 32.23 33.63 1x4t h LYS 85 CO 0.07 -0.12 -0.15 1.33 -3.45 0.00 0.00 179.45 177.12 1x4t n VAL 86 N -5.18 2.69 -3.61 2.00 0.24 -1.26 -4.77 118.33 108.44 1x4t n VAL 86 Ca -0.08 -1.31 -0.07 0.00 -2.04 0.00 0.00 64.34 60.84 1x4t n VAL 86 Cb 0.11 -1.76 -0.05 0.00 -1.47 0.00 0.00 33.84 30.66 1x4t n VAL 86 CO 0.00 0.00 0.00 -0.94 -2.14 0.00 0.00 176.83 173.75 1x4t s SER 87 N 1.75 -0.25 0.00 -1.34 1.04 -1.05 -4.99 113.70 108.87 1x4t s SER 87 Ca 0.42 0.31 0.00 0.00 0.48 0.00 0.00 55.95 57.16 1x4t s SER 87 Cb 0.22 0.25 0.00 0.00 0.10 0.00 0.00 66.02 66.59 1x4t s SER 87 CO -0.02 -0.21 0.00 0.61 0.98 0.00 0.00 173.24 174.60 1x4t n GLY 88 N 0.83 -0.22 3.77 7.32 0.00 -1.26 -4.87 105.19 110.75 1x4t n GLY 88 Ca -0.07 -1.40 -0.39 0.00 0.00 0.00 0.00 46.02 44.16 1x4t n GLY 88 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x4t s PRO 89 N -2.00 4.17 -0.29 1.61 0.04 -1.26 -4.97 135.00 132.30 1x4t s PRO 89 Ca 0.00 1.94 0.13 0.00 0.04 0.00 0.00 61.00 63.11 1x4t s PRO 89 Cb 0.00 -2.82 0.47 0.00 0.04 0.00 0.00 34.50 32.19 1x4t s PRO 89 CO 0.00 -0.25 1.14 -1.13 0.04 0.00 0.00 177.00 176.80 1x4t n SER 90 N 0.36 3.49 -3.92 6.66 3.41 -1.26 -5.08 113.62 117.27 1x4t n SER 90 Ca 0.03 -3.06 -0.56 0.00 -0.26 0.00 0.00 58.87 55.02 1x4t n SER 90 Cb 0.45 -0.41 -0.08 0.00 -0.26 0.00 0.00 64.21 63.90 1x4t n SER 90 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1x4t n SER 91 N -0.61 0.99 0.00 4.04 3.41 -1.26 -5.35 113.62 114.84 1x4t n SER 91 Ca 0.28 0.97 0.00 0.00 -0.26 0.00 0.00 58.87 59.87 1x4t n SER 91 Cb 0.87 -0.73 0.00 0.00 -0.26 0.00 0.00 64.21 64.09 1x4t n SER 91 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49