#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wrr n VAL 3 N 0.00 0.00 -0.32 5.15 0.31 -1.26 -4.69 118.33 117.52 2wrr n VAL 3 Ca 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 64.34 64.38 2wrr n VAL 3 Cb 0.00 -0.43 0.21 0.00 -0.91 0.00 0.00 33.84 32.71 2wrr n VAL 3 CO 0.00 0.00 0.00 0.07 -1.32 0.00 0.00 176.83 175.58 2wrr h LYS 4 N 0.00 0.83 -2.79 5.55 2.10 -2.06 -3.45 116.57 116.76 2wrr h LYS 4 Ca 0.00 -0.05 -0.25 0.00 -2.00 0.00 0.00 60.65 58.35 2wrr h LYS 4 Cb 0.35 -0.19 0.11 0.00 -0.90 0.00 0.00 32.23 31.60 2wrr h LYS 4 CO 0.00 0.55 -0.95 -1.33 -2.00 0.00 0.00 179.45 175.72 2wrr n MET 5 N -4.71 0.00 0.00 0.07 2.81 -1.26 -5.00 117.12 109.04 2wrr n MET 5 Ca 0.17 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.06 2wrr n MET 5 Cb 0.34 -0.46 0.00 0.00 -0.71 0.00 0.00 33.22 32.38 2wrr n MET 5 CO 0.00 0.00 0.00 -2.39 1.51 0.00 0.00 175.97 175.09 2wrr n HIS 6 N -1.26 0.00 0.00 2.03 1.44 -1.26 -5.16 115.22 111.01 2wrr n HIS 6 Ca -0.01 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.70 2wrr n HIS 6 Cb 0.28 0.00 0.00 0.00 0.12 0.00 0.00 29.99 30.39 2wrr n HIS 6 CO 0.00 0.00 0.00 0.28 -2.81 0.00 0.00 176.34 173.81 2wrr n VAL 7 N -0.64 0.00 -0.13 0.61 0.31 -1.26 -5.15 118.33 112.07 2wrr n VAL 7 Ca 0.00 0.00 -0.10 0.00 -0.01 0.00 0.00 64.34 64.23 2wrr n VAL 7 Cb 0.00 0.00 0.10 0.00 -0.91 0.00 0.00 33.84 33.03 2wrr n VAL 7 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 2wrr n LYS 8 N 0.00 -2.26 0.00 5.55 4.01 -1.26 -5.07 118.16 119.13 2wrr n LYS 8 Ca 0.00 -0.49 0.00 0.00 -0.51 0.00 0.00 58.31 57.31 2wrr n LYS 8 Cb 0.00 -0.71 0.00 0.00 -0.51 0.00 0.00 35.03 33.81 2wrr n LYS 8 CO 0.00 0.00 0.00 0.36 -1.11 0.00 0.00 177.40 176.65 2wrr n LYS 9 N -2.70 0.00 -1.27 1.97 2.85 -1.26 -5.03 118.16 112.71 2wrr n LYS 9 Ca 0.05 0.00 -0.43 0.00 -1.05 0.00 0.00 58.31 56.88 2wrr n LYS 9 Cb 0.20 0.00 -0.04 0.00 -0.65 0.00 0.00 35.03 34.54 2wrr n LYS 9 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 2wrr n GLY 10 N 0.00 3.02 3.53 2.58 0.00 -1.26 -3.89 105.19 109.16 2wrr n GLY 10 Ca 0.00 -1.34 -0.08 0.00 0.00 0.00 0.00 46.02 44.60 2wrr n GLY 10 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 2wrr s ASP 11 N 4.54 -0.33 0.66 1.61 1.47 -1.26 -4.82 116.67 118.54 2wrr s ASP 11 Ca 0.55 0.04 -0.17 0.00 1.18 0.00 0.00 52.55 54.15 2wrr s ASP 11 Cb 0.14 0.34 -0.05 0.00 -0.34 0.00 0.00 42.92 43.01 2wrr s ASP 11 CO 0.07 -0.53 0.62 0.41 0.68 0.00 0.00 175.17 176.42 2wrr n THR 12 N -0.12 2.31 0.00 2.11 -1.04 -1.26 -4.08 114.28 112.20 2wrr n THR 12 Ca -0.07 -0.44 0.00 0.00 -2.04 0.00 0.00 64.05 61.49 2wrr n THR 12 Cb 0.61 -0.81 0.00 0.00 -1.82 0.00 0.00 70.33 68.31 2wrr n THR 12 CO 0.00 0.00 0.00 0.55 -0.64 0.00 0.00 175.07 174.98 2wrr n VAL 13 N -2.09 0.00 0.00 12.58 3.14 -1.16 -4.67 118.33 126.13 2wrr n VAL 13 Ca 0.11 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.49 2wrr n VAL 13 Cb 0.49 0.00 0.00 0.00 -1.06 0.00 0.00 33.84 33.27 2wrr n VAL 13 CO 0.00 0.00 0.00 -0.11 -6.46 0.00 0.00 176.83 170.26 2wrr n LEU 14 N 0.00 0.00 -4.47 6.55 7.94 -1.02 -4.66 117.00 121.35 2wrr n LEU 14 Ca 0.00 0.00 -0.27 0.00 -1.11 0.00 0.00 56.01 54.63 2wrr n LEU 14 Cb 0.00 0.00 -0.11 0.00 0.53 0.00 0.00 43.42 43.84 2wrr n LEU 14 CO 0.00 0.00 -0.49 -0.69 -1.11 0.00 0.00 177.39 175.10 2wrr s VAL 15 N -2.00 2.60 0.00 1.96 1.01 -0.31 -0.81 120.40 122.86 2wrr s VAL 15 Ca 0.00 -1.94 0.00 0.00 0.00 0.00 0.00 61.98 60.04 2wrr s VAL 15 Cb 0.00 -2.27 0.00 0.00 0.00 0.00 0.00 36.38 34.11 2wrr s VAL 15 CO 0.00 -0.13 0.23 0.00 0.00 0.00 0.00 175.10 175.21 2wrr n ALA 16 N 0.16 0.60 -1.00 5.51 0.00 -1.17 -2.95 120.51 121.66 2wrr n ALA 16 Ca -0.12 -0.23 0.00 0.00 0.00 0.00 0.00 53.44 53.09 2wrr n ALA 16 Cb 0.56 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.01 2wrr n ALA 16 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 2wrr n SER 17 N 0.00 0.00 0.00 0.00 3.41 -1.21 -4.46 113.62 111.36 2wrr n SER 17 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 2wrr n SER 17 Cb 0.40 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.35 2wrr n SER 17 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2wrr n GLY 18 N 0.00 0.22 0.00 5.00 0.00 -1.26 -4.55 105.19 104.60 2wrr n GLY 18 Ca 0.00 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.16 2wrr n GLY 18 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2wrr n LYS 19 N -1.29 0.41 -2.71 1.61 5.02 -1.26 -3.53 118.16 116.41 2wrr n LYS 19 Ca 0.00 0.01 -0.13 0.00 -2.02 0.00 0.00 58.31 56.17 2wrr n LYS 19 Cb 0.00 -1.50 0.02 0.00 -0.02 0.00 0.00 35.03 33.53 2wrr n LYS 19 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 2wrr n TYR 20 N -1.28 1.45 -0.32 2.13 4.02 -1.26 -4.91 117.16 116.99 2wrr n TYR 20 Ca 0.14 -3.02 -0.13 0.00 -0.01 0.00 0.00 57.90 54.89 2wrr n TYR 20 Cb 0.23 -0.34 0.06 0.00 -0.02 0.00 0.00 39.34 39.27 2wrr n TYR 20 CO 0.00 0.00 0.00 1.17 -1.01 0.00 0.00 176.86 177.02 2wrr n LYS 21 N -0.08 1.63 0.00 -0.72 4.81 -1.23 -3.05 118.16 119.52 2wrr n LYS 21 Ca 0.16 -1.40 0.00 0.00 -0.87 0.00 0.00 58.31 56.21 2wrr n LYS 21 Cb 0.76 -1.55 0.00 0.00 0.02 0.00 0.00 35.03 34.26 2wrr n LYS 21 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 2wrr n GLY 22 N -0.01 -1.82 3.17 3.14 0.00 -1.15 -4.67 105.19 103.86 2wrr n GLY 22 Ca 0.27 0.82 -0.13 0.00 0.00 0.00 0.00 46.02 46.99 2wrr n GLY 22 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2wrr s ARG 23 N 0.00 0.33 -0.35 1.61 1.81 -1.26 -5.00 118.95 116.09 2wrr s ARG 23 Ca 0.00 0.40 -0.02 0.00 -1.72 0.00 0.00 55.73 54.39 2wrr s ARG 23 Cb 0.00 0.15 0.07 0.00 -0.45 0.00 0.00 34.95 34.73 2wrr s ARG 23 CO 0.00 -0.04 0.09 0.08 -0.68 0.00 0.00 175.30 174.75 2wrr s VAL 24 N 0.19 3.16 0.35 3.52 1.01 -1.26 -1.16 120.40 126.21 2wrr s VAL 24 Ca -0.00 -1.64 0.07 0.00 0.00 0.00 0.00 61.98 60.41 2wrr s VAL 24 Cb -0.02 -2.96 -0.01 0.00 0.00 0.00 0.00 36.38 33.39 2wrr s VAL 24 CO 0.00 -0.35 0.49 -0.83 0.00 0.00 0.00 175.10 174.41 2wrr s GLY 25 N 1.47 1.67 0.00 4.51 0.00 -1.26 -4.97 107.32 108.74 2wrr s GLY 25 Ca 0.01 -1.50 0.00 0.00 0.00 0.00 0.00 44.72 43.22 2wrr s GLY 25 CO -0.02 -1.40 0.00 1.17 0.00 0.00 0.00 173.10 172.85 2wrr n LYS 26 N -1.68 1.90 -1.06 2.90 4.81 -1.26 -2.97 118.16 120.81 2wrr n LYS 26 Ca 0.02 0.00 -0.36 0.00 -0.87 0.00 0.00 58.31 57.09 2wrr n LYS 26 Cb 0.58 0.00 0.04 0.00 0.02 0.00 0.00 35.03 35.67 2wrr n LYS 26 CO 0.00 0.00 0.00 0.28 1.17 0.00 0.00 177.40 178.85 2wrr n VAL 27 N -0.12 0.09 0.39 3.15 0.31 -1.26 -4.09 118.33 116.80 2wrr n VAL 27 Ca 0.00 -0.47 0.04 0.00 -0.01 0.00 0.00 64.34 63.90 2wrr n VAL 27 Cb 0.00 -0.08 0.00 0.00 -0.91 0.00 0.00 33.84 32.85 2wrr n VAL 27 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 2wrr n LYS 28 N 1.85 2.08 -3.87 5.55 5.02 -1.25 -4.01 118.16 123.53 2wrr n LYS 28 Ca 0.01 -0.58 -0.33 0.00 -2.02 0.00 0.00 58.31 55.39 2wrr n LYS 28 Cb 0.54 -1.05 0.01 0.00 -0.02 0.00 0.00 35.03 34.50 2wrr n LYS 28 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 2wrr n GLU 29 N -0.25 -1.02 -1.61 1.97 4.71 -1.26 -2.49 120.64 120.69 2wrr n GLU 29 Ca 0.04 0.51 -0.38 0.00 -0.01 0.00 0.00 57.16 57.32 2wrr n GLU 29 Cb 0.19 -2.59 0.05 0.00 -1.01 0.00 0.00 31.44 28.08 2wrr n GLU 29 CO 0.00 0.00 0.00 0.28 0.09 0.00 0.00 177.13 177.50 2wrr n VAL 30 N -3.61 3.62 0.00 2.62 0.31 -1.26 -4.67 118.33 115.34 2wrr n VAL 30 Ca -0.22 -0.50 0.00 0.00 -0.01 0.00 0.00 64.34 63.61 2wrr n VAL 30 Cb 0.63 -1.13 0.00 0.00 -0.91 0.00 0.00 33.84 32.43 2wrr n VAL 30 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 2wrr n LEU 31 N -0.69 0.21 -0.91 7.52 7.99 -1.26 -4.99 117.00 124.87 2wrr n LEU 31 Ca 0.13 0.43 0.08 0.00 -0.01 0.00 0.00 56.01 56.64 2wrr n LEU 31 Cb 0.47 -0.46 0.24 0.00 -0.11 0.00 0.00 43.42 43.56 2wrr n LEU 31 CO 0.50 -0.46 0.70 -0.81 -1.51 0.00 0.00 177.39 175.80 2wrr n PRO 32 N -1.92 3.06 0.00 3.23 -0.04 -1.26 -4.97 135.00 133.10 2wrr n PRO 32 Ca 0.00 -2.61 0.00 0.00 -0.04 0.00 0.00 63.50 60.85 2wrr n PRO 32 Cb 0.00 -1.68 0.00 0.00 -0.04 0.00 0.00 33.50 31.78 2wrr n PRO 32 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 2wrr n LYS 33 N -0.01 0.00 0.00 0.54 5.02 -1.26 -0.89 118.16 121.57 2wrr n LYS 33 Ca 0.19 0.67 0.03 0.00 -2.02 0.00 0.00 58.31 57.17 2wrr n LYS 33 Cb 0.76 -1.42 0.16 0.00 -0.02 0.00 0.00 35.03 34.50 2wrr n LYS 33 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 2wrr n LYS 34 N -2.21 0.13 -2.98 1.97 5.02 -1.26 -4.83 118.16 114.01 2wrr n LYS 34 Ca 0.00 0.11 -0.04 0.00 -2.02 0.00 0.00 58.31 56.35 2wrr n LYS 34 Cb 0.00 -1.50 0.02 0.00 -0.02 0.00 0.00 35.03 33.53 2wrr n LYS 34 CO 0.00 0.00 0.00 0.98 -0.52 0.00 0.00 177.40 177.86 2wrr n TYR 35 N -1.13 -2.57 -2.80 2.13 9.36 -0.06 -5.05 117.16 117.04 2wrr n TYR 35 Ca 0.04 0.96 0.00 0.00 3.32 0.00 0.00 57.90 62.21 2wrr n TYR 35 Cb 0.03 -3.92 0.00 0.00 -0.63 0.00 0.00 39.34 34.82 2wrr n TYR 35 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 2wrr n ALA 36 N -2.14 0.00 -2.00 2.98 0.00 -1.25 -4.17 120.51 113.92 2wrr n ALA 36 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.42 2wrr n ALA 36 Cb 0.54 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.99 2wrr n ALA 36 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.50 178.83 2wrr n VAL 37 N 0.00 0.00 0.00 0.00 0.24 -1.08 -4.22 118.33 113.27 2wrr n VAL 37 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.30 2wrr n VAL 37 Cb 0.00 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 32.37 2wrr n VAL 37 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2wrr n ILE 38 N 0.00 0.00 0.00 1.34 0.13 -1.04 -4.44 119.36 115.35 2wrr n ILE 38 Ca 0.00 0.00 0.00 0.00 -1.10 0.00 0.00 62.75 61.65 2wrr n ILE 38 Cb 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 39.64 38.80 2wrr n ILE 38 CO 0.00 0.00 0.00 0.52 2.80 0.00 0.00 176.55 179.87 2wrr n VAL 39 N 0.00 0.00 -0.41 9.51 0.31 -1.26 -4.46 118.33 122.03 2wrr n VAL 39 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 2wrr n VAL 39 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 2wrr n VAL 39 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 2wrr n GLU 40 N 12.13 0.00 0.00 5.55 -0.58 -1.26 -4.64 120.64 131.84 2wrr n GLU 40 Ca 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.74 2wrr n GLU 40 Cb 0.00 -0.01 0.00 0.00 -0.57 0.00 0.00 31.44 30.86 2wrr n GLU 40 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 2wrr n GLY 41 N 0.00 1.88 1.69 0.62 0.00 -1.26 -5.02 105.19 103.10 2wrr n GLY 41 Ca 0.00 -1.92 0.00 0.00 0.00 0.00 0.00 46.02 44.10 2wrr n GLY 41 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 2wrr n VAL 42 N 0.00 -3.72 -3.58 1.61 0.31 -1.26 -4.29 118.33 107.41 2wrr n VAL 42 Ca 0.00 1.08 -0.05 0.00 -0.01 0.00 0.00 64.34 65.36 2wrr n VAL 42 Cb 0.00 -1.85 -0.02 0.00 -0.91 0.00 0.00 33.84 31.06 2wrr n VAL 42 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 2wrr s ASN 43 N -0.57 -0.19 0.01 4.52 2.20 -1.26 -2.00 114.94 117.65 2wrr s ASN 43 Ca 0.00 -0.01 -0.04 0.00 -0.94 0.00 0.00 52.86 51.86 2wrr s ASN 43 Cb 0.00 0.21 -0.01 0.00 -2.00 0.00 0.00 41.25 39.45 2wrr s ASN 43 CO 0.00 -0.34 0.07 -0.63 -2.94 0.00 0.00 177.10 173.26 2wrr s ILE 44 N -2.61 0.09 -0.44 0.54 1.09 -1.26 -4.99 121.20 113.63 2wrr s ILE 44 Ca 0.08 -0.77 -0.23 0.00 -1.10 0.00 0.00 60.65 58.63 2wrr s ILE 44 Cb -0.01 -0.36 0.02 0.00 -1.06 0.00 0.00 42.46 41.05 2wrr s ILE 44 CO -0.06 -0.42 0.81 -0.69 -0.10 0.00 0.00 174.94 174.48 2wrr s VAL 45 N -1.40 4.63 0.00 2.92 1.01 -1.26 -4.47 120.40 121.83 2wrr s VAL 45 Ca -0.15 0.54 0.00 0.00 0.00 0.00 0.00 61.98 62.37 2wrr s VAL 45 Cb -0.08 -4.32 0.00 0.00 0.00 0.00 0.00 36.38 31.97 2wrr s VAL 45 CO 0.01 -0.70 0.00 0.29 0.00 0.00 0.00 175.10 174.70 2wrr n LYS 46 N 6.75 0.84 -3.22 2.72 5.02 -1.26 -5.04 118.16 123.97 2wrr n LYS 46 Ca 0.03 0.00 -0.02 0.00 -2.02 0.00 0.00 58.31 56.30 2wrr n LYS 46 Cb 0.48 0.00 -0.03 0.00 -0.02 0.00 0.00 35.03 35.47 2wrr n LYS 46 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 2wrr s LYS 47 N -0.18 0.52 0.04 1.97 1.02 -1.26 -4.97 119.74 116.89 2wrr s LYS 47 Ca 0.00 0.28 -0.01 0.00 0.02 0.00 0.00 55.97 56.26 2wrr s LYS 47 Cb 0.00 -0.01 -0.03 0.00 -0.52 0.00 0.00 37.83 37.26 2wrr s LYS 47 CO 0.00 -1.06 -0.03 0.00 -0.92 0.00 0.00 175.35 173.34 2wrr s ALA 48 N 2.60 0.40 0.00 5.17 0.00 -1.26 -5.02 121.76 123.65 2wrr s ALA 48 Ca 0.11 -1.05 0.00 0.00 0.00 0.00 0.00 51.96 51.01 2wrr s ALA 48 Cb -0.11 0.25 0.00 0.00 0.00 0.00 0.00 23.12 23.26 2wrr s ALA 48 CO -0.26 -0.32 0.94 0.28 0.00 0.00 0.00 175.76 176.40 2wrr n VAL 49 N 0.45 0.88 -0.69 0.00 0.31 -1.26 -4.28 118.33 113.73 2wrr n VAL 49 Ca -0.16 -0.90 0.00 0.00 -0.01 0.00 0.00 64.34 63.27 2wrr n VAL 49 Cb 0.60 0.57 0.00 0.00 -0.91 0.00 0.00 33.84 34.09 2wrr n VAL 49 CO 0.00 0.00 0.00 -1.14 -1.32 0.00 0.00 176.83 174.37 2wrr n ARG 50 N -0.44 0.00 0.00 5.55 0.00 -1.26 -4.55 116.66 115.96 2wrr n ARG 50 Ca 0.00 0.35 0.00 0.00 -0.00 0.00 0.00 57.85 58.20 2wrr n ARG 50 Cb 0.26 -0.34 0.00 0.00 0.00 0.00 0.00 32.46 32.37 2wrr n ARG 50 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.63 177.91 2wrr n VAL 51 N 0.90 0.00 -3.41 5.15 0.31 -1.26 -4.00 118.33 116.02 2wrr n VAL 51 Ca 0.00 0.72 -0.27 0.00 -0.01 0.00 0.00 64.34 64.79 2wrr n VAL 51 Cb 0.00 -1.27 -0.08 0.00 -0.91 0.00 0.00 33.84 31.58 2wrr n VAL 51 CO 0.00 0.00 0.00 -1.54 -1.32 0.00 0.00 176.83 173.97 2wrr n SER 52 N -0.42 3.32 -0.33 4.52 3.41 -1.26 -5.05 113.62 117.81 2wrr n SER 52 Ca 0.00 -3.35 0.00 0.00 -0.26 0.00 0.00 58.87 55.26 2wrr n SER 52 Cb 0.00 -0.67 0.00 0.00 -0.26 0.00 0.00 64.21 63.28 2wrr n SER 52 CO 0.00 0.00 0.00 -2.65 -0.16 0.00 0.00 175.04 172.23 2wrr n PRO 53 N 0.95 0.00 -2.53 4.33 -0.02 -1.26 -4.90 135.00 131.57 2wrr n PRO 53 Ca 0.29 0.00 -0.37 0.00 -2.02 0.00 0.00 63.50 61.40 2wrr n PRO 53 Cb 0.42 -0.09 -0.04 0.00 -0.02 0.00 0.00 33.50 33.78 2wrr n PRO 53 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 2wrr s LYS 54 N 0.20 4.22 -0.31 -0.52 2.20 -1.26 -3.18 119.74 121.09 2wrr s LYS 54 Ca 0.00 1.56 -0.28 0.00 -0.36 0.00 0.00 55.97 56.89 2wrr s LYS 54 Cb 0.00 -2.63 0.04 0.00 -1.51 0.00 0.00 37.83 33.73 2wrr s LYS 54 CO 0.00 -0.10 0.47 2.48 -0.36 0.00 0.00 175.35 177.84 2wrr n TYR 55 N 0.10 -1.88 0.00 4.03 0.18 -1.26 -4.84 117.16 113.49 2wrr n TYR 55 Ca 0.04 0.79 0.00 0.00 1.88 0.00 0.00 57.90 60.61 2wrr n TYR 55 Cb 0.49 -1.43 0.00 0.00 -0.38 0.00 0.00 39.34 38.02 2wrr n TYR 55 CO 0.00 0.00 0.00 -2.30 -2.08 0.00 0.00 176.86 172.48 2wrr n PRO 56 N 0.16 0.00 -0.23 -3.48 -0.02 -1.19 -4.81 135.00 125.43 2wrr n PRO 56 Ca -0.06 0.00 -0.08 0.00 -2.02 0.00 0.00 63.50 61.34 2wrr n PRO 56 Cb 0.59 0.00 0.01 0.00 -0.02 0.00 0.00 33.50 34.07 2wrr n PRO 56 CO 0.00 0.00 0.00 1.04 1.98 0.00 0.00 175.50 178.52 2wrr n GLN 57 N 0.00 0.00 0.00 -0.52 1.13 -1.26 -4.66 117.38 112.07 2wrr n GLN 57 Ca 0.00 0.00 0.00 0.00 -1.94 0.00 0.00 57.00 55.06 2wrr n GLN 57 Cb 0.00 -0.21 0.00 0.00 0.11 0.00 0.00 30.24 30.14 2wrr n GLN 57 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 2wrr n GLY 58 N 0.61 0.14 0.00 1.08 0.00 -1.26 -4.92 105.19 100.84 2wrr n GLY 58 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 2wrr n GLY 58 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2wrr n GLY 59 N 3.85 0.58 2.63 -0.02 0.00 -1.26 -5.02 105.19 105.95 2wrr n GLY 59 Ca 0.00 -2.08 -0.23 0.00 0.00 0.00 0.00 46.02 43.70 2wrr n GLY 59 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2wrr s PHE 60 N -1.01 0.06 0.44 1.61 0.40 -1.26 -4.28 117.98 113.94 2wrr s PHE 60 Ca 0.00 -0.81 0.00 0.00 -0.60 0.00 0.00 56.93 55.52 2wrr s PHE 60 Cb 0.00 -0.69 0.00 0.00 0.51 0.00 0.00 43.02 42.84 2wrr s PHE 60 CO 0.00 -0.88 0.00 -0.89 0.70 0.00 0.00 175.22 174.15 2wrr n ILE 61 N 4.86 0.00 -3.92 0.64 5.41 -1.26 -5.07 119.36 120.03 2wrr n ILE 61 Ca 0.02 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.77 2wrr n ILE 61 Cb 0.43 -0.07 0.00 0.00 -0.71 0.00 0.00 39.64 39.29 2wrr n ILE 61 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 2wrr n GLU 62 N -3.44 0.00 -4.03 0.38 4.71 -1.26 -4.61 120.64 112.39 2wrr n GLU 62 Ca 0.00 0.00 -0.26 0.00 -0.01 0.00 0.00 57.16 56.89 2wrr n GLU 62 Cb 0.00 0.00 -0.04 0.00 -1.01 0.00 0.00 31.44 30.39 2wrr n GLU 62 CO 0.00 0.00 0.00 0.21 0.09 0.00 0.00 177.13 177.43 2wrr s LYS 63 N 0.00 2.27 0.00 3.49 2.20 -1.26 -5.06 119.74 121.38 2wrr s LYS 63 Ca 0.00 -1.96 0.00 0.00 -0.36 0.00 0.00 55.97 53.65 2wrr s LYS 63 Cb 0.00 -2.02 0.00 0.00 -1.51 0.00 0.00 37.83 34.30 2wrr s LYS 63 CO 0.00 -0.39 0.00 0.39 -0.36 0.00 0.00 175.35 174.99 2wrr n GLU 64 N -1.52 3.24 0.00 4.03 1.02 -1.26 -3.98 120.64 122.18 2wrr n GLU 64 Ca -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.11 2wrr n GLU 64 Cb 0.64 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 32.06 2wrr n GLU 64 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2wrr n ALA 65 N -3.00 0.00 -1.00 0.62 0.00 -0.85 -4.21 120.51 112.07 2wrr n ALA 65 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2wrr n ALA 65 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 2wrr n ALA 65 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 2wrr n PRO 66 N 0.00 0.72 -2.09 0.00 -0.02 -1.26 -4.67 135.00 127.68 2wrr n PRO 66 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.48 2wrr n PRO 66 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 33.48 2wrr n PRO 66 CO 0.00 0.00 0.00 -0.11 1.98 0.00 0.00 175.50 177.37 2wrr n LEU 67 N 0.00 0.00 -4.72 2.45 0.00 -1.26 -4.79 117.00 108.68 2wrr n LEU 67 Ca 0.00 -0.01 -0.38 0.00 0.00 0.00 0.00 56.01 55.62 2wrr n LEU 67 Cb 0.00 0.11 -0.06 0.00 0.00 0.00 0.00 43.42 43.48 2wrr n LEU 67 CO 0.00 -0.00 0.23 -2.28 0.00 0.00 0.00 177.39 175.34 2wrr s HIS 68 N -2.33 3.52 -1.17 1.96 2.46 -1.26 -2.64 115.29 115.83 2wrr s HIS 68 Ca 0.02 0.97 0.05 0.00 0.47 0.00 0.00 55.06 56.57 2wrr s HIS 68 Cb -0.00 -2.62 0.22 0.00 -0.13 0.00 0.00 32.58 30.05 2wrr s HIS 68 CO -0.00 0.13 1.09 0.00 -2.47 0.00 0.00 174.74 173.49 2wrr n ALA 69 N 3.78 1.30 0.51 1.58 0.00 -1.26 -0.57 120.51 125.85 2wrr n ALA 69 Ca -0.05 -0.02 0.12 0.00 0.00 0.00 0.00 53.44 53.49 2wrr n ALA 69 Cb 0.51 -1.08 0.14 0.00 0.00 0.00 0.00 19.45 19.03 2wrr n ALA 69 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 2wrr h SER 70 N 0.00 0.00 -1.97 0.00 0.87 -1.93 -3.36 113.55 107.16 2wrr h SER 70 Ca 0.00 -0.19 -0.74 0.00 -1.23 0.00 0.00 61.79 59.63 2wrr h SER 70 Cb 0.07 0.00 -0.30 0.00 -0.44 0.00 0.00 62.40 61.72 2wrr h SER 70 CO 0.00 0.10 0.67 0.29 -0.53 0.00 0.00 176.83 177.36 2wrr n LYS 71 N -2.19 3.34 -3.70 2.24 5.02 0.27 -4.93 118.16 118.22 2wrr n LYS 71 Ca 0.03 -3.95 -0.14 0.00 -2.02 0.00 0.00 58.31 52.23 2wrr n LYS 71 Cb 0.45 -2.30 -0.09 0.00 -0.02 0.00 0.00 35.03 33.08 2wrr n LYS 71 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 2wrr s VAL 72 N -5.01 0.00 -0.20 -0.18 -7.23 -1.26 -3.54 120.40 102.99 2wrr s VAL 72 Ca 0.49 -0.02 -0.04 0.00 -1.81 0.00 0.00 61.98 60.60 2wrr s VAL 72 Cb 0.38 -0.71 -0.02 0.00 0.56 0.00 0.00 36.38 36.60 2wrr s VAL 72 CO -0.32 -0.01 -0.04 -0.13 -0.31 0.00 0.00 175.10 174.29 2wrr s ARG 73 N 0.14 3.48 0.00 4.82 1.81 0.01 -4.95 118.95 124.26 2wrr s ARG 73 Ca -0.01 -0.59 0.00 0.00 -1.72 0.00 0.00 55.73 53.41 2wrr s ARG 73 Cb -0.03 -2.98 0.00 0.00 -0.45 0.00 0.00 34.95 31.48 2wrr s ARG 73 CO 0.01 -0.05 0.00 -0.35 -0.68 0.00 0.00 175.30 174.24 2wrr n PRO 74 N 4.37 2.77 0.00 3.54 -0.04 -1.16 -2.42 135.00 142.06 2wrr n PRO 74 Ca -0.18 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.28 2wrr n PRO 74 Cb 0.51 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.97 2wrr n PRO 74 CO 0.00 0.00 0.00 1.51 -0.04 0.00 0.00 175.50 176.97 2wrr n ILE 75 N -0.09 0.00 0.00 0.52 0.13 -1.21 -4.14 119.36 114.57 2wrr n ILE 75 Ca 0.00 0.00 0.00 0.00 -1.10 0.00 0.00 62.75 61.65 2wrr n ILE 75 Cb 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 39.64 38.80 2wrr n ILE 75 CO 0.00 0.00 0.00 0.00 2.80 0.00 0.00 176.55 179.35 2wrr n PRO 77 N -1.40 -0.63 0.00 0.00 -0.02 -1.26 -4.15 135.00 127.54 2wrr n PRO 77 Ca 0.00 -0.27 0.00 0.00 -2.02 0.00 0.00 63.50 61.21 2wrr n PRO 77 Cb 0.00 0.48 0.00 0.00 -0.02 0.00 0.00 33.50 33.96 2wrr n PRO 77 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2wrr n ALA 78 N -0.56 0.00 -2.38 3.55 0.00 -1.26 -4.86 120.51 114.99 2wrr n ALA 78 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2wrr n ALA 78 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 2wrr n ALA 78 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wrr n GLY 80 N 1.23 -0.72 0.62 0.00 0.00 -1.26 -3.34 105.19 101.71 2wrr n GLY 80 Ca 0.00 -0.14 -0.11 0.00 0.00 0.00 0.00 46.02 45.77 2wrr n GLY 80 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 2wrr n LYS 81 N -0.99 0.00 -0.25 1.61 4.81 -1.26 -2.96 118.16 119.11 2wrr n LYS 81 Ca 0.17 0.00 -0.10 0.00 -0.87 0.00 0.00 58.31 57.51 2wrr n LYS 81 Cb 0.08 -0.26 0.10 0.00 0.02 0.00 0.00 35.03 34.97 2wrr n LYS 81 CO 0.00 0.00 0.00 -2.30 1.17 0.00 0.00 177.40 176.27 2wrr n PRO 82 N 0.95 -1.33 -4.04 1.64 -0.02 -1.26 -4.25 135.00 126.68 2wrr n PRO 82 Ca 0.07 -0.49 -0.31 0.00 -2.02 0.00 0.00 63.50 60.74 2wrr n PRO 82 Cb -0.01 -0.88 -0.15 0.00 -0.02 0.00 0.00 33.50 32.44 2wrr n PRO 82 CO 0.00 0.00 0.00 -0.08 1.98 0.00 0.00 175.50 177.40 2wrr s THR 83 N -1.43 2.22 0.00 3.45 -1.32 -1.26 -3.79 115.64 113.50 2wrr s THR 83 Ca 0.23 -2.00 0.00 0.00 -1.21 0.00 0.00 61.69 58.70 2wrr s THR 83 Cb -0.04 -2.49 0.00 0.00 -1.51 0.00 0.00 72.50 68.46 2wrr s THR 83 CO 0.19 -0.33 0.00 -1.14 -2.21 0.00 0.00 174.62 171.13 2wrr n ARG 84 N 4.34 1.43 -3.86 7.08 0.63 -1.12 -4.91 116.66 120.25 2wrr n ARG 84 Ca -0.05 0.00 -0.09 0.00 -0.92 0.00 0.00 57.85 56.79 2wrr n ARG 84 Cb 0.42 0.00 -0.05 0.00 0.45 0.00 0.00 32.46 33.28 2wrr n ARG 84 CO 0.00 0.00 0.00 0.08 -2.51 0.00 0.00 177.63 175.20 2wrr s VAL 85 N 0.20 0.04 0.30 5.15 1.01 -1.24 -3.25 120.40 122.60 2wrr s VAL 85 Ca 0.00 -1.10 0.03 0.00 0.00 0.00 0.00 61.98 60.91 2wrr s VAL 85 Cb 0.00 -1.77 -0.01 0.00 0.00 0.00 0.00 36.38 34.60 2wrr s VAL 85 CO 0.00 -0.17 0.09 -1.14 0.00 0.00 0.00 175.10 173.88 2wrr n ARG 86 N -0.30 0.73 0.00 2.72 0.63 -0.82 -4.82 116.66 114.80 2wrr n ARG 86 Ca -0.08 -2.48 0.00 0.00 -0.92 0.00 0.00 57.85 54.37 2wrr n ARG 86 Cb 0.62 1.27 0.00 0.00 0.45 0.00 0.00 32.46 34.80 2wrr n ARG 86 CO 0.00 0.00 0.00 0.36 -2.51 0.00 0.00 177.63 175.48 2wrr n LYS 87 N -0.68 2.23 -1.54 -0.14 2.85 -1.26 -3.82 118.16 115.81 2wrr n LYS 87 Ca -0.05 0.00 -0.17 0.00 -1.05 0.00 0.00 58.31 57.04 2wrr n LYS 87 Cb 0.44 -0.86 -0.07 0.00 -0.65 0.00 0.00 35.03 33.89 2wrr n LYS 87 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 2wrr n LYS 88 N -1.71 -1.40 0.00 -1.58 4.01 -1.26 0.19 118.16 116.41 2wrr n LYS 88 Ca 0.00 1.01 0.00 0.00 -0.51 0.00 0.00 58.31 58.81 2wrr n LYS 88 Cb 0.36 -5.34 0.00 0.00 -0.51 0.00 0.00 35.03 29.54 2wrr n LYS 88 CO 0.00 0.00 0.00 1.19 -1.11 0.00 0.00 177.40 177.48 2wrr n PHE 89 N -2.20 0.00 -2.67 2.13 3.01 -1.26 -4.54 117.46 111.93 2wrr n PHE 89 Ca -0.17 0.00 -0.04 0.00 1.01 0.00 0.00 57.45 58.25 2wrr n PHE 89 Cb 0.57 0.00 0.11 0.00 -0.01 0.00 0.00 39.48 40.14 2wrr n PHE 89 CO 0.00 0.00 0.00 1.47 1.01 0.00 0.00 176.76 179.24 2wrr n LEU 90 N 0.00 -1.53 0.00 4.37 -0.00 -0.87 -5.15 117.00 113.82 2wrr n LEU 90 Ca 0.00 -3.07 0.00 0.00 -0.00 0.00 0.00 56.01 52.94 2wrr n LEU 90 Cb 0.00 0.18 0.00 0.00 -0.00 0.00 0.00 43.42 43.60 2wrr n LEU 90 CO 0.00 1.70 0.00 -0.62 -0.00 0.00 0.00 177.39 178.47 2wrr n GLU 91 N -0.98 0.00 -2.20 1.47 -0.58 0.50 -5.09 120.64 113.76 2wrr n GLU 91 Ca -0.11 0.00 -0.02 0.00 -0.42 0.00 0.00 57.16 56.61 2wrr n GLU 91 Cb 0.83 0.00 0.08 0.00 -0.57 0.00 0.00 31.44 31.77 2wrr n GLU 91 CO 0.00 0.00 0.00 -1.71 -0.48 0.00 0.00 177.13 174.94 2wrr n ASN 92 N -0.43 -0.96 -4.75 1.62 5.15 -1.25 -4.25 115.26 110.39 2wrr n ASN 92 Ca 0.00 -1.79 -0.32 0.00 -0.60 0.00 0.00 54.58 51.87 2wrr n ASN 92 Cb 0.00 0.45 0.09 0.00 -0.53 0.00 0.00 39.78 39.79 2wrr n ASN 92 CO 0.00 0.00 0.00 -0.83 1.40 0.00 0.00 177.26 177.83 2wrr s GLY 93 N -0.75 1.88 -0.02 8.20 0.00 -1.25 -4.67 107.32 110.70 2wrr s GLY 93 Ca 0.06 0.47 -0.17 0.00 0.00 0.00 0.00 44.72 45.08 2wrr s GLY 93 CO -0.08 0.84 0.45 -1.59 0.00 0.00 0.00 173.10 172.72 2wrr s LYS 94 N -4.54 4.10 -0.09 2.90 -2.85 -1.26 -1.94 119.74 116.07 2wrr s LYS 94 Ca 0.65 0.47 -0.04 0.00 -1.00 0.00 0.00 55.97 56.06 2wrr s LYS 94 Cb -0.20 -3.29 0.05 0.00 -2.06 0.00 0.00 37.83 32.32 2wrr s LYS 94 CO 0.51 0.52 0.17 0.21 0.10 0.00 0.00 175.35 176.87 2wrr s LYS 95 N -0.55 0.08 0.76 1.78 2.20 -1.20 -3.91 119.74 118.90 2wrr s LYS 95 Ca 0.25 0.53 -0.15 0.00 -0.36 0.00 0.00 55.97 56.24 2wrr s LYS 95 Cb -0.17 -0.20 0.06 0.00 -1.51 0.00 0.00 37.83 36.01 2wrr s LYS 95 CO 0.13 -0.25 1.23 0.96 -0.36 0.00 0.00 175.35 177.06 2wrr s ILE 96 N 1.89 2.05 0.10 5.43 -4.36 -0.21 -2.80 121.20 123.29 2wrr s ILE 96 Ca -0.02 0.02 -0.31 0.00 -0.26 0.00 0.00 60.65 60.08 2wrr s ILE 96 Cb -0.12 -2.59 -0.10 0.00 1.25 0.00 0.00 42.46 40.90 2wrr s ILE 96 CO -0.06 -0.01 1.88 -2.11 0.24 0.00 0.00 174.94 174.87 2wrr n ARG 97 N -2.92 2.82 -3.60 0.37 1.85 -1.25 -2.66 116.66 111.27 2wrr n ARG 97 Ca 0.14 1.03 -0.27 0.00 -1.00 0.00 0.00 57.85 57.75 2wrr n ARG 97 Cb 0.50 -2.94 0.04 0.00 -1.05 0.00 0.00 32.46 29.01 2wrr n ARG 97 CO 0.00 0.00 0.00 0.28 -0.01 0.00 0.00 177.63 177.90 2wrr n VAL 98 N 4.93 -6.31 -3.65 8.89 0.31 -1.26 -4.89 118.33 116.35 2wrr n VAL 98 Ca 0.19 -0.84 0.00 0.00 -0.01 0.00 0.00 64.34 63.67 2wrr n VAL 98 Cb 0.38 -4.63 0.00 0.00 -0.91 0.00 0.00 33.84 28.68 2wrr n VAL 98 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2wrr s ALA 100 N -1.00 0.85 0.00 0.00 0.00 -1.26 -4.29 121.76 116.07 2wrr s ALA 100 Ca 0.00 -1.02 0.00 0.00 0.00 0.00 0.00 51.96 50.94 2wrr s ALA 100 Cb 0.00 0.05 0.00 0.00 0.00 0.00 0.00 23.12 23.17 2wrr s ALA 100 CO 0.00 -0.05 0.00 1.17 0.00 0.00 0.00 175.76 176.88 2wrr n LYS 101 N 0.89 0.00 0.00 0.00 4.81 -1.25 -4.35 118.16 118.26 2wrr n LYS 101 Ca -0.19 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.25 2wrr n LYS 101 Cb 0.57 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.62 2wrr n LYS 101 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57