#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dwt s GLN 3 N 0.00 1.08 -0.14 7.34 -2.07 -1.23 -4.96 119.66 119.69 3dwt s GLN 3 Ca 0.00 -1.07 0.01 0.00 -1.82 0.00 0.00 55.36 52.48 3dwt s GLN 3 Cb 0.00 -1.26 -0.00 0.00 -1.09 0.00 0.00 33.01 30.65 3dwt s GLN 3 CO 0.00 0.30 -0.17 -0.51 -1.32 0.00 0.00 175.29 173.58 3dwt s LEU 4 N -1.73 2.41 -0.13 2.60 1.43 -1.26 -1.60 118.68 120.39 3dwt s LEU 4 Ca 0.05 -0.47 -0.06 0.00 -1.03 0.00 0.00 54.13 52.62 3dwt s LEU 4 Cb -0.10 -1.53 -0.04 0.00 0.03 0.00 0.00 46.19 44.56 3dwt s LEU 4 CO 0.03 0.12 0.07 -0.69 0.23 0.00 0.00 176.35 176.11 3dwt s VAL 5 N 0.60 4.89 -0.30 -1.59 1.01 -0.91 -4.43 120.40 119.67 3dwt s VAL 5 Ca -0.10 -0.02 -0.02 0.00 0.00 0.00 0.00 61.98 61.84 3dwt s VAL 5 Cb -0.16 -3.14 0.05 0.00 0.00 0.00 0.00 36.38 33.13 3dwt s VAL 5 CO 0.03 0.56 0.01 -1.61 0.00 0.00 0.00 175.10 174.08 3dwt s GLU 6 N -0.47 2.50 0.74 2.72 2.02 -1.26 -1.66 118.70 123.29 3dwt s GLU 6 Ca 0.10 -1.22 -0.03 0.00 0.02 0.00 0.00 54.97 53.84 3dwt s GLU 6 Cb -0.12 -3.19 0.13 0.00 0.10 0.00 0.00 34.13 31.05 3dwt s GLU 6 CO 0.02 -0.60 1.02 -1.54 0.02 0.00 0.00 175.26 174.18 3dwt s SER 7 N 1.28 4.28 0.16 -0.19 1.04 0.32 -4.92 113.70 115.67 3dwt s SER 7 Ca -0.04 -0.23 0.00 0.00 0.48 0.00 0.00 55.95 56.15 3dwt s SER 7 Cb -0.19 -0.15 0.00 0.00 0.10 0.00 0.00 66.02 65.78 3dwt s SER 7 CO -0.01 -1.91 0.00 0.61 0.98 0.00 0.00 173.24 172.91 3dwt n GLY 8 N -2.92 -1.67 0.00 7.32 0.00 -1.26 -2.00 105.19 104.65 3dwt n GLY 8 Ca 0.14 -1.36 0.00 0.00 0.00 0.00 0.00 46.02 44.80 3dwt n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3dwt n GLY 9 N -2.62 2.59 0.00 -0.02 0.00 -1.26 -4.86 105.19 99.01 3dwt n GLY 9 Ca 0.00 -2.10 0.00 0.00 0.00 0.00 0.00 46.02 43.92 3dwt n GLY 9 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3dwt n GLY 10 N -0.71 1.45 3.71 -0.02 0.00 -0.75 -5.00 105.19 103.88 3dwt n GLY 10 Ca 0.00 -2.07 -0.35 0.00 0.00 0.00 0.00 46.02 43.60 3dwt n GLY 10 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3dwt s SER 11 N 0.00 5.74 0.25 1.61 1.04 -1.26 -1.92 113.70 119.17 3dwt s SER 11 Ca 0.00 0.20 0.02 0.00 0.48 0.00 0.00 55.95 56.65 3dwt s SER 11 Cb 0.00 -1.87 -0.05 0.00 0.10 0.00 0.00 66.02 64.20 3dwt s SER 11 CO 0.00 0.29 0.07 0.54 0.98 0.00 0.00 173.24 175.12 3dwt s VAL 12 N -0.30 0.68 0.07 5.02 0.11 0.13 -4.94 120.40 121.18 3dwt s VAL 12 Ca 0.09 -2.00 -0.11 0.00 -2.93 0.00 0.00 61.98 57.02 3dwt s VAL 12 Cb -0.12 -2.57 -0.06 0.00 -1.53 0.00 0.00 36.38 32.10 3dwt s VAL 12 CO 0.02 -0.09 0.42 -1.58 -3.33 0.00 0.00 175.10 170.54 3dwt s GLN 13 N -3.99 3.82 0.10 1.54 0.74 -1.26 -1.62 119.66 118.99 3dwt s GLN 13 Ca 0.35 0.26 -0.36 0.00 0.05 0.00 0.00 55.36 55.67 3dwt s GLN 13 Cb 0.08 -3.03 -0.17 0.00 1.10 0.00 0.00 33.01 30.98 3dwt s GLN 13 CO 0.12 0.58 1.23 0.00 -0.55 0.00 0.00 175.29 176.66 3dwt n ALA 14 N 1.07 -1.34 0.00 1.58 0.00 0.21 0.29 120.51 122.32 3dwt n ALA 14 Ca -0.09 0.51 0.00 0.00 0.00 0.00 0.00 53.44 53.86 3dwt n ALA 14 Cb 0.52 -2.00 0.00 0.00 0.00 0.00 0.00 19.45 17.97 3dwt n ALA 14 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3dwt n GLY 15 N 2.21 3.18 3.71 0.00 0.00 0.17 -4.85 105.19 109.61 3dwt n GLY 15 Ca 0.18 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.90 3dwt n GLY 15 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3dwt s GLY 16 N -2.52 1.60 0.50 -0.02 0.00 0.14 -4.39 107.32 102.63 3dwt s GLY 16 Ca 0.00 -0.71 0.07 0.00 0.00 0.00 0.00 44.72 44.08 3dwt s GLY 16 CO 0.00 -0.00 0.60 -1.26 0.00 0.00 0.00 173.10 172.44 3dwt n SER 17 N -4.21 2.06 0.00 1.64 2.88 -1.24 -2.37 113.62 112.38 3dwt n SER 17 Ca 0.09 -2.44 0.00 0.00 -1.33 0.00 0.00 58.87 55.19 3dwt n SER 17 Cb 0.59 -0.27 0.00 0.00 -0.75 0.00 0.00 64.21 63.78 3dwt n SER 17 CO 0.00 0.00 0.00 -0.11 -1.23 0.00 0.00 175.04 173.70 3dwt n LEU 18 N 0.00 0.00 -4.09 2.46 0.00 -0.90 -4.91 117.00 109.55 3dwt n LEU 18 Ca 0.10 0.00 -0.33 0.00 0.00 0.00 0.00 56.01 55.78 3dwt n LEU 18 Cb 0.53 0.00 -0.15 0.00 0.00 0.00 0.00 43.42 43.80 3dwt n LEU 18 CO 0.34 0.00 -0.47 -0.60 0.00 0.00 0.00 177.39 176.66 3dwt s ARG 19 N -0.25 2.47 0.21 1.96 3.52 -1.26 -1.82 118.95 123.78 3dwt s ARG 19 Ca 0.00 -1.20 -0.16 0.00 -0.13 0.00 0.00 55.73 54.24 3dwt s ARG 19 Cb 0.00 -2.83 -0.08 0.00 -1.56 0.00 0.00 34.95 30.48 3dwt s ARG 19 CO 0.00 -0.47 0.65 -0.51 -0.81 0.00 0.00 175.30 174.15 3dwt s LEU 20 N 1.17 4.28 0.04 -0.88 1.43 -0.36 -4.20 118.68 120.17 3dwt s LEU 20 Ca -0.05 1.23 0.02 0.00 -1.03 0.00 0.00 54.13 54.30 3dwt s LEU 20 Cb -0.18 -3.55 -0.02 0.00 0.03 0.00 0.00 46.19 42.47 3dwt s LEU 20 CO -0.07 0.01 -0.08 -0.55 0.23 0.00 0.00 176.35 175.90 3dwt s SER 21 N -1.83 0.88 -0.03 2.29 0.15 -0.85 -1.50 113.70 112.82 3dwt s SER 21 Ca 0.43 -0.55 -0.00 0.00 0.70 0.00 0.00 55.95 56.53 3dwt s SER 21 Cb -0.15 0.03 0.03 0.00 -1.71 0.00 0.00 66.02 64.23 3dwt s SER 21 CO 0.20 -0.20 0.04 0.00 1.20 0.00 0.00 173.24 174.48 3dwt s THR 23 N 1.15 1.86 -0.16 0.00 2.01 -0.66 -0.26 115.64 119.58 3dwt s THR 23 Ca -0.08 -0.94 -0.24 0.00 0.31 0.00 0.00 61.69 60.74 3dwt s THR 23 Cb -0.13 -1.59 -0.02 0.00 0.01 0.00 0.00 72.50 70.77 3dwt s THR 23 CO -0.03 0.52 0.77 0.00 -0.69 0.00 0.00 174.62 175.18 3dwt s ALA 24 N 0.08 3.50 0.22 7.40 0.00 -0.50 -2.14 121.76 130.32 3dwt s ALA 24 Ca -0.09 -0.03 0.07 0.00 0.00 0.00 0.00 51.96 51.91 3dwt s ALA 24 Cb -0.15 -3.13 -0.04 0.00 0.00 0.00 0.00 23.12 19.80 3dwt s ALA 24 CO 0.05 -0.56 0.11 0.45 0.00 0.00 0.00 175.76 175.81 3dwt s SER 25 N 1.13 5.22 0.00 0.00 0.15 -0.63 -4.93 113.70 114.64 3dwt s SER 25 Ca 0.36 -0.31 0.00 0.00 0.70 0.00 0.00 55.95 56.70 3dwt s SER 25 Cb -0.17 -1.25 0.00 0.00 -1.71 0.00 0.00 66.02 62.89 3dwt s SER 25 CO 0.13 0.02 0.00 0.61 1.20 0.00 0.00 173.24 175.20 3dwt n GLY 26 N -0.72 0.00 0.00 9.45 0.00 -1.26 -3.49 105.19 109.17 3dwt n GLY 26 Ca -0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.94 3dwt n GLY 26 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3dwt n GLY 27 N 1.55 3.53 0.00 -0.02 0.00 -1.26 -4.36 105.19 104.63 3dwt n GLY 27 Ca 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 46.02 45.33 3dwt n GLY 27 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3dwt n SER 28 N 0.00 2.85 -4.78 1.61 7.64 -1.26 -5.13 113.62 114.55 3dwt n SER 28 Ca 0.00 0.00 -0.33 0.00 1.01 0.00 0.00 58.87 59.55 3dwt n SER 28 Cb 0.00 0.49 -0.07 0.00 -1.01 0.00 0.00 64.21 63.62 3dwt n SER 28 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 3dwt s SER 31 N -1.42 5.67 0.05 6.43 0.15 -1.26 -5.22 113.70 118.11 3dwt s SER 31 Ca 0.00 0.13 -0.19 0.00 0.70 0.00 0.00 55.95 56.59 3dwt s SER 31 Cb 0.00 -1.62 -0.13 0.00 -1.71 0.00 0.00 66.02 62.56 3dwt s SER 31 CO 0.00 0.26 1.35 0.22 1.20 0.00 0.00 173.24 176.27 3dwt h TYR 32 N 3.99 0.56 0.00 3.44 3.20 -1.99 -3.04 116.97 123.13 3dwt h TYR 32 Ca -0.49 -0.17 0.00 0.00 3.14 0.00 0.00 58.73 61.21 3dwt h TYR 32 Cb 1.18 -0.11 0.00 0.00 1.54 0.00 0.00 36.73 39.34 3dwt h TYR 32 CO 0.64 0.84 0.13 -1.13 -1.64 0.00 0.00 178.16 177.00 3dwt n SER 33 N -4.45 0.00 0.00 -2.11 3.41 -1.26 0.12 113.62 109.33 3dwt n SER 33 Ca -0.06 0.28 0.13 0.00 -0.26 0.00 0.00 58.87 58.96 3dwt n SER 33 Cb 0.41 -0.28 0.36 0.00 -0.26 0.00 0.00 64.21 64.44 3dwt n SER 33 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 175.04 175.29 3dwt n THR 34 N -1.25 0.01 -3.99 6.66 -1.04 -1.15 -3.46 114.28 110.05 3dwt n THR 34 Ca 0.00 -0.00 -0.24 0.00 -2.04 0.00 0.00 64.05 61.76 3dwt n THR 34 Cb 0.13 0.02 -0.03 0.00 -1.82 0.00 0.00 70.33 68.62 3dwt n THR 34 CO 0.00 0.00 0.00 -0.36 -0.64 0.00 0.00 175.07 174.07 3dwt s PHE 35 N -3.00 3.39 -0.08 -1.42 0.40 0.12 -3.11 117.98 114.28 3dwt s PHE 35 Ca 0.12 0.04 0.03 0.00 -0.60 0.00 0.00 56.93 56.52 3dwt s PHE 35 Cb 0.18 -1.59 -0.01 0.00 0.51 0.00 0.00 43.02 42.10 3dwt s PHE 35 CO 0.65 0.50 -0.19 -1.12 0.70 0.00 0.00 175.22 175.76 3dwt s SER 36 N -3.48 3.59 0.16 1.36 0.01 -0.58 -3.32 113.70 111.44 3dwt s SER 36 Ca 0.34 -0.38 0.11 0.00 1.31 0.00 0.00 55.95 57.32 3dwt s SER 36 Cb -0.10 -1.13 -0.04 0.00 0.21 0.00 0.00 66.02 64.96 3dwt s SER 36 CO 0.28 0.24 -0.25 -0.76 0.41 0.00 0.00 173.24 173.15 3dwt s LEU 37 N -0.10 2.37 -0.23 2.44 1.43 0.29 -1.98 118.68 122.89 3dwt s LEU 37 Ca -0.04 -0.80 -0.20 0.00 -1.03 0.00 0.00 54.13 52.06 3dwt s LEU 37 Cb -0.14 -1.18 0.06 0.00 0.03 0.00 0.00 46.19 44.96 3dwt s LEU 37 CO 0.04 0.15 0.62 -0.83 0.23 0.00 0.00 176.35 176.56 3dwt s GLY 38 N -2.32 -0.48 -0.12 -3.19 0.00 -0.61 0.14 107.32 100.74 3dwt s GLY 38 Ca 0.17 1.81 -0.16 0.00 0.00 0.00 0.00 44.72 46.53 3dwt s GLY 38 CO 0.08 1.60 0.41 -0.98 0.00 0.00 0.00 173.10 174.21 3dwt s TRP 39 N 0.50 3.51 0.38 1.90 0.52 0.55 -2.43 118.94 123.88 3dwt s TRP 39 Ca -0.01 0.80 0.08 0.00 0.02 0.00 0.00 56.10 56.99 3dwt s TRP 39 Cb -0.05 -2.46 -0.07 0.00 -1.15 0.00 0.00 33.47 29.74 3dwt s TRP 39 CO -0.02 0.23 -0.00 -0.06 0.02 0.00 0.00 176.95 177.12 3dwt s PHE 40 N 0.43 2.50 0.17 -1.98 0.40 -0.74 0.27 117.98 119.03 3dwt s PHE 40 Ca 0.23 -0.59 -0.07 0.00 -0.60 0.00 0.00 56.93 55.90 3dwt s PHE 40 Cb -0.15 -1.65 -0.02 0.00 0.51 0.00 0.00 43.02 41.72 3dwt s PHE 40 CO 0.08 0.47 0.25 -0.98 0.70 0.00 0.00 175.22 175.74 3dwt s ARG 41 N -3.70 1.17 -0.28 0.44 1.70 -0.28 -0.36 118.95 117.65 3dwt s ARG 41 Ca 0.35 -1.29 -0.03 0.00 -0.47 0.00 0.00 55.73 54.29 3dwt s ARG 41 Cb 0.06 0.35 0.16 0.00 -0.57 0.00 0.00 34.95 34.95 3dwt s ARG 41 CO 0.18 -0.42 0.54 -1.14 -1.08 0.00 0.00 175.30 173.38 3dwt s GLN 42 N -4.01 0.49 0.55 3.89 0.74 -0.40 -1.10 119.66 119.82 3dwt s GLN 42 Ca 0.22 0.97 -0.03 0.00 0.05 0.00 0.00 55.36 56.57 3dwt s GLN 42 Cb 0.04 0.34 0.01 0.00 1.10 0.00 0.00 33.01 34.50 3dwt s GLN 42 CO 0.03 -0.52 0.82 0.00 -0.55 0.00 0.00 175.29 175.07 3dwt s ALA 43 N 2.77 3.50 -0.03 1.58 0.00 -1.26 -2.46 121.76 125.85 3dwt s ALA 43 Ca 0.12 -0.90 -0.30 0.00 0.00 0.00 0.00 51.96 50.89 3dwt s ALA 43 Cb -0.14 -2.40 -0.07 0.00 0.00 0.00 0.00 23.12 20.51 3dwt s ALA 43 CO -0.19 -0.70 1.80 -2.14 0.00 0.00 0.00 175.76 174.53 3dwt s PRO 44 N -4.85 4.11 0.00 0.00 0.02 -1.26 -3.12 135.00 129.90 3dwt s PRO 44 Ca 0.53 2.34 0.00 0.00 0.02 0.00 0.00 61.00 63.89 3dwt s PRO 44 Cb -0.10 -4.08 0.00 0.00 0.02 0.00 0.00 34.50 30.34 3dwt s PRO 44 CO 0.42 -0.96 0.00 0.41 -0.33 0.00 0.00 177.00 176.55 3dwt n GLY 45 N 4.38 2.83 3.77 0.52 0.00 -1.26 -5.04 105.19 110.39 3dwt n GLY 45 Ca 0.19 -0.72 -0.32 0.00 0.00 0.00 0.00 46.02 45.17 3dwt n GLY 45 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3dwt s GLN 46 N 0.00 2.52 1.05 1.61 -0.21 -1.18 -5.04 119.66 118.41 3dwt s GLN 46 Ca 0.00 1.31 -0.17 0.00 0.02 0.00 0.00 55.36 56.52 3dwt s GLN 46 Cb 0.00 -1.92 0.23 0.00 1.00 0.00 0.00 33.01 32.32 3dwt s GLN 46 CO 0.00 -1.45 1.26 -1.21 -2.12 0.00 0.00 175.29 171.76 3dwt s GLU 47 N -4.44 -0.02 -0.10 2.91 2.02 -1.26 -4.43 118.70 113.38 3dwt s GLU 47 Ca 0.65 -0.32 -0.26 0.00 0.02 0.00 0.00 54.97 55.06 3dwt s GLU 47 Cb -0.19 -1.76 -0.02 0.00 0.10 0.00 0.00 34.13 32.25 3dwt s GLU 47 CO 0.48 -2.87 0.83 0.50 0.02 0.00 0.00 175.26 174.22 3dwt s ARG 48 N -5.75 4.40 0.27 1.61 3.52 -1.26 -4.52 118.95 117.22 3dwt s ARG 48 Ca 0.73 1.07 0.10 0.00 -0.13 0.00 0.00 55.73 57.51 3dwt s ARG 48 Cb -0.05 -3.51 -0.04 0.00 -1.56 0.00 0.00 34.95 29.78 3dwt s ARG 48 CO 0.54 -0.15 -0.02 -1.83 -0.81 0.00 0.00 175.30 173.03 3dwt s GLU 49 N 1.50 2.22 0.12 5.12 -1.05 -0.26 -4.91 118.70 121.43 3dwt s GLU 49 Ca 0.41 -1.47 -0.22 0.00 -0.15 0.00 0.00 54.97 53.54 3dwt s GLU 49 Cb -0.18 -2.11 -0.07 0.00 -0.44 0.00 0.00 34.13 31.33 3dwt s GLU 49 CO 0.17 0.35 0.67 0.00 0.95 0.00 0.00 175.26 177.40 3dwt s ALA 50 N -2.35 3.52 -0.18 -0.84 0.00 -1.26 -1.12 121.76 119.53 3dwt s ALA 50 Ca 0.31 0.19 -0.06 0.00 0.00 0.00 0.00 51.96 52.40 3dwt s ALA 50 Cb -0.06 -2.79 -0.08 0.00 0.00 0.00 0.00 23.12 20.18 3dwt s ALA 50 CO 0.19 0.34 -0.21 0.28 0.00 0.00 0.00 175.76 176.37 3dwt n VAL 51 N 1.68 0.97 -3.55 0.00 0.31 0.14 -4.46 118.33 113.42 3dwt n VAL 51 Ca -0.08 -0.28 -0.15 0.00 -0.01 0.00 0.00 64.34 63.82 3dwt n VAL 51 Cb 0.50 -1.58 -0.06 0.00 -0.91 0.00 0.00 33.84 31.79 3dwt n VAL 51 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3dwt s ALA 52 N -2.33 -1.82 0.05 3.52 0.00 -0.77 -1.11 121.76 119.30 3dwt s ALA 52 Ca -0.24 1.45 -0.03 0.00 0.00 0.00 0.00 51.96 53.13 3dwt s ALA 52 Cb 0.09 -0.30 -0.02 0.00 0.00 0.00 0.00 23.12 22.88 3dwt s ALA 52 CO 0.33 -0.35 0.04 0.00 0.00 0.00 0.00 175.76 175.79 3dwt s ALA 53 N -1.04 0.20 -0.08 0.00 0.00 -0.15 0.21 121.76 120.90 3dwt s ALA 53 Ca -0.07 -0.89 -0.03 0.00 0.00 0.00 0.00 51.96 50.96 3dwt s ALA 53 Cb -0.01 0.30 0.05 0.00 0.00 0.00 0.00 23.12 23.46 3dwt s ALA 53 CO 0.07 -0.37 0.16 -1.50 0.00 0.00 0.00 175.76 174.12 3dwt s ILE 54 N -3.41 -0.23 0.75 0.00 2.07 0.37 -1.34 121.20 119.40 3dwt s ILE 54 Ca 0.02 0.33 -0.11 0.00 -1.41 0.00 0.00 60.65 59.48 3dwt s ILE 54 Cb 0.04 -0.29 0.04 0.00 0.13 0.00 0.00 42.46 42.38 3dwt s ILE 54 CO -0.08 0.14 1.09 0.00 -1.91 0.00 0.00 174.94 174.18 3dwt s ALA 55 N 2.13 2.52 0.68 1.50 0.00 -0.35 -0.55 121.76 127.70 3dwt s ALA 55 Ca 0.01 -0.21 0.00 0.00 0.00 0.00 0.00 51.96 51.76 3dwt s ALA 55 Cb -0.12 -3.09 0.00 0.00 0.00 0.00 0.00 23.12 19.91 3dwt s ALA 55 CO -0.06 -1.46 0.00 -1.13 0.00 0.00 0.00 175.76 173.11 3dwt n SER 56 N -3.25 0.00 -3.76 0.00 3.41 -1.21 -3.25 113.62 105.56 3dwt n SER 56 Ca 0.07 -0.68 -0.23 0.00 -0.26 0.00 0.00 58.87 57.77 3dwt n SER 56 Cb 0.56 0.00 -0.02 0.00 -0.26 0.00 0.00 64.21 64.49 3dwt n SER 56 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 3dwt n MET 57 N -0.68 -0.75 0.00 4.33 2.81 -1.22 -3.40 117.12 118.21 3dwt n MET 57 Ca 0.00 -0.08 0.00 0.00 -1.81 0.00 0.00 57.70 55.81 3dwt n MET 57 Cb 0.00 -1.50 0.00 0.00 -0.71 0.00 0.00 33.22 31.01 3dwt n MET 57 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 3dwt n GLY 58 N -1.76 1.08 0.00 3.03 0.00 -1.26 -4.95 105.19 101.33 3dwt n GLY 58 Ca -0.12 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 45.87 3dwt n GLY 58 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3dwt n GLY 59 N 0.00 1.65 3.74 -0.02 0.00 -1.20 -5.08 105.19 104.28 3dwt n GLY 59 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 3dwt n GLY 59 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3dwt s LEU 60 N 0.00 4.40 0.10 0.99 2.01 -1.26 -4.74 118.68 120.18 3dwt s LEU 60 Ca 0.00 2.51 0.07 0.00 0.01 0.00 0.00 54.13 56.72 3dwt s LEU 60 Cb 0.00 -3.61 -0.04 0.00 0.01 0.00 0.00 46.19 42.55 3dwt s LEU 60 CO 0.00 -0.63 -0.08 0.42 1.01 0.00 0.00 176.35 177.07 3dwt s THR 61 N 0.24 3.49 0.01 5.49 -4.23 -1.26 -1.21 115.64 118.17 3dwt s THR 61 Ca 0.59 -1.22 0.01 0.00 -1.18 0.00 0.00 61.69 59.89 3dwt s THR 61 Cb -0.39 -2.64 -0.01 0.00 1.34 0.00 0.00 72.50 70.80 3dwt s THR 61 CO 0.39 0.11 -0.04 -0.31 -0.54 0.00 0.00 174.62 174.23 3dwt s TYR 62 N -1.24 0.31 0.05 3.99 1.51 -0.45 -5.00 117.35 116.52 3dwt s TYR 62 Ca 0.22 -0.20 0.03 0.00 -1.01 0.00 0.00 57.07 56.12 3dwt s TYR 62 Cb -0.11 -0.20 -0.02 0.00 -0.11 0.00 0.00 41.96 41.52 3dwt s TYR 62 CO 0.15 -0.05 -0.11 0.71 -1.11 0.00 0.00 175.55 175.14 3dwt s TYR 63 N -0.50 0.91 0.72 2.71 2.02 -1.26 -0.97 117.35 120.97 3dwt s TYR 63 Ca -0.04 -0.42 -0.13 0.00 -0.37 0.00 0.00 57.07 56.11 3dwt s TYR 63 Cb -0.04 -0.54 0.03 0.00 -0.40 0.00 0.00 41.96 41.01 3dwt s TYR 63 CO -0.00 -0.01 1.10 0.00 -1.57 0.00 0.00 175.55 175.07 3dwt s ALA 64 N -1.13 2.36 0.06 3.71 0.00 -0.27 -4.84 121.76 121.65 3dwt s ALA 64 Ca -0.04 0.41 -0.31 0.00 0.00 0.00 0.00 51.96 52.02 3dwt s ALA 64 Cb -0.09 -3.30 -0.18 0.00 0.00 0.00 0.00 23.12 19.55 3dwt s ALA 64 CO 0.01 -1.53 1.58 -0.44 0.00 0.00 0.00 175.76 175.39 3dwt h ASP 65 N -0.54 -0.62 0.00 0.00 3.32 -1.92 -2.39 116.42 114.26 3dwt h ASP 65 Ca -0.45 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.60 3dwt h ASP 65 Cb 1.24 0.16 0.00 0.00 0.22 0.00 0.00 39.33 40.95 3dwt h ASP 65 CO 0.53 -0.41 0.65 0.77 -1.72 0.00 0.00 179.24 179.06 3dwt h SER 66 N -0.78 0.00 0.00 6.45 4.64 -1.97 -1.07 113.55 120.82 3dwt h SER 66 Ca -0.08 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.24 3dwt h SER 66 Cb 0.58 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.67 3dwt h SER 66 CO 0.12 0.00 0.00 1.33 -0.87 0.00 0.00 176.83 177.41 3dwt n VAL 67 N -2.66 0.00 -2.12 0.95 0.24 -1.10 -5.01 118.33 108.63 3dwt n VAL 67 Ca -0.01 -0.50 -0.41 0.00 -2.04 0.00 0.00 64.34 61.38 3dwt n VAL 67 Cb 0.68 1.00 -0.03 0.00 -1.47 0.00 0.00 33.84 34.02 3dwt n VAL 67 CO 0.00 0.00 0.00 -0.75 -2.14 0.00 0.00 176.83 173.94 3dwt s LYS 68 N -0.03 4.34 0.00 7.34 2.20 -0.41 -2.06 119.74 131.12 3dwt s LYS 68 Ca 0.00 2.18 0.00 0.00 -0.36 0.00 0.00 55.97 57.79 3dwt s LYS 68 Cb 0.00 -3.13 0.00 0.00 -1.51 0.00 0.00 37.83 33.19 3dwt s LYS 68 CO 0.00 -0.28 0.00 0.41 -0.36 0.00 0.00 175.35 175.12 3dwt n GLY 69 N 1.84 3.07 0.09 5.54 0.00 -1.26 -4.80 105.19 109.67 3dwt n GLY 69 Ca 0.04 -0.87 -0.17 0.00 0.00 0.00 0.00 46.02 45.02 3dwt n GLY 69 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3dwt h ARG 70 N 0.00 0.00 -6.74 1.61 3.08 -1.90 -3.47 114.38 106.95 3dwt h ARG 70 Ca 0.00 0.00 -0.49 0.00 0.07 0.00 0.00 59.98 59.56 3dwt h ARG 70 Cb 0.00 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.03 3dwt h ARG 70 CO 0.00 0.79 0.37 -0.06 -1.07 0.00 0.00 179.97 180.00 3dwt s PHE 71 N -2.31 3.93 -0.19 3.04 0.40 -0.88 -2.88 117.98 119.10 3dwt s PHE 71 Ca -0.25 1.88 -0.03 0.00 -0.60 0.00 0.00 56.93 57.94 3dwt s PHE 71 Cb 0.04 -3.02 0.06 0.00 0.51 0.00 0.00 43.02 40.61 3dwt s PHE 71 CO 0.52 0.32 0.04 0.99 0.70 0.00 0.00 175.22 177.78 3dwt s THR 72 N -1.08 0.50 -0.00 0.64 2.01 0.10 -4.86 115.64 112.96 3dwt s THR 72 Ca 0.42 -0.54 -0.13 0.00 0.31 0.00 0.00 61.69 61.75 3dwt s THR 72 Cb -0.27 -1.01 -0.05 0.00 0.01 0.00 0.00 72.50 71.18 3dwt s THR 72 CO 0.33 -0.20 0.37 -0.51 -0.69 0.00 0.00 174.62 173.91 3dwt s ILE 73 N 1.87 5.11 0.31 1.82 2.07 -1.26 -0.55 121.20 130.57 3dwt s ILE 73 Ca -0.01 0.67 -0.06 0.00 -1.41 0.00 0.00 60.65 59.85 3dwt s ILE 73 Cb -0.17 -3.65 -0.00 0.00 0.13 0.00 0.00 42.46 38.77 3dwt s ILE 73 CO -0.08 0.53 0.46 -0.94 -1.91 0.00 0.00 174.94 173.00 3dwt s SER 74 N -1.21 0.55 0.02 4.50 1.04 0.96 -4.97 113.70 114.60 3dwt s SER 74 Ca 0.24 -1.32 -0.11 0.00 0.48 0.00 0.00 55.95 55.25 3dwt s SER 74 Cb -0.15 0.63 0.01 0.00 0.10 0.00 0.00 66.02 66.60 3dwt s SER 74 CO 0.13 -1.24 0.23 0.00 0.98 0.00 0.00 173.24 173.34 3dwt s ARG 75 N -3.37 0.66 -0.30 4.02 1.70 -1.26 0.03 118.95 120.44 3dwt s ARG 75 Ca 0.28 -0.46 0.00 0.00 -0.47 0.00 0.00 55.73 55.08 3dwt s ARG 75 Cb -0.00 0.28 0.10 0.00 -0.57 0.00 0.00 34.95 34.76 3dwt s ARG 75 CO 0.16 -0.19 0.08 0.34 -1.08 0.00 0.00 175.30 174.61 3dwt s ASP 76 N -1.77 4.09 0.45 -2.89 -1.08 0.03 -5.00 116.67 110.51 3dwt s ASP 76 Ca -0.09 -1.65 0.17 0.00 -0.52 0.00 0.00 52.55 50.45 3dwt s ASP 76 Cb -0.03 -1.00 1.06 0.00 -1.46 0.00 0.00 42.92 41.48 3dwt s ASP 76 CO -0.01 -0.39 1.99 0.78 0.52 0.00 0.00 175.17 178.06 3dwt h ASN 77 N 8.00 0.00 -0.37 -0.34 2.35 -1.96 0.22 115.58 123.48 3dwt h ASN 77 Ca -0.12 0.00 -0.07 0.00 -0.55 0.00 0.00 56.30 55.56 3dwt h ASN 77 Cb 1.02 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 39.38 3dwt h ASN 77 CO 0.47 0.20 -0.03 0.00 -1.65 0.00 0.00 177.43 176.42 3dwt h ALA 78 N 1.80 0.50 -0.01 -0.83 0.00 -1.96 -2.93 119.26 115.84 3dwt h ALA 78 Ca -0.00 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.64 3dwt h ALA 78 Cb 0.37 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.02 3dwt h ALA 78 CO 0.03 0.30 -0.27 1.63 0.00 0.00 0.00 179.25 180.94 3dwt n LYS 79 N -4.45 0.72 -3.51 0.00 5.02 -1.00 -4.95 118.16 109.99 3dwt n LYS 79 Ca -0.01 -0.41 -0.20 0.00 -2.02 0.00 0.00 58.31 55.67 3dwt n LYS 79 Cb 0.30 -1.49 0.06 0.00 -0.02 0.00 0.00 35.03 33.88 3dwt n LYS 79 CO 0.00 0.00 0.00 0.09 -0.52 0.00 0.00 177.40 176.97 3dwt n ASN 80 N -0.78 -3.18 -3.96 4.39 4.13 0.67 -4.76 115.26 111.76 3dwt n ASN 80 Ca 0.12 -0.76 -0.13 0.00 1.68 0.00 0.00 54.58 55.49 3dwt n ASN 80 Cb 0.34 -4.57 -0.13 0.00 -1.54 0.00 0.00 39.78 33.88 3dwt n ASN 80 CO 0.00 0.00 0.00 -0.89 0.28 0.00 0.00 177.26 176.65 3dwt s THR 81 N -3.49 0.27 -0.06 3.41 2.01 -0.62 -1.41 115.64 115.75 3dwt s THR 81 Ca 0.16 -0.48 0.02 0.00 0.31 0.00 0.00 61.69 61.70 3dwt s THR 81 Cb -0.03 -0.30 -0.03 0.00 0.01 0.00 0.00 72.50 72.15 3dwt s THR 81 CO 0.78 -0.14 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.77 3dwt s VAL 82 N -0.62 3.35 -0.01 3.82 1.01 0.65 -0.79 120.40 127.82 3dwt s VAL 82 Ca -0.05 -0.61 0.04 0.00 0.00 0.00 0.00 61.98 61.37 3dwt s VAL 82 Cb -0.05 -2.35 -0.01 0.00 0.00 0.00 0.00 36.38 33.97 3dwt s VAL 82 CO -0.00 0.59 -0.14 -0.89 0.00 0.00 0.00 175.10 174.66 3dwt s THR 83 N -0.68 1.12 -0.24 3.92 2.01 0.11 -0.45 115.64 121.42 3dwt s THR 83 Ca 0.10 -0.65 0.01 0.00 0.31 0.00 0.00 61.69 61.47 3dwt s THR 83 Cb -0.11 -0.94 0.06 0.00 0.01 0.00 0.00 72.50 71.52 3dwt s THR 83 CO 0.01 0.29 -0.04 -0.22 -0.69 0.00 0.00 174.62 173.97 3dwt s LEU 84 N -0.41 2.63 -0.46 4.42 2.96 -0.56 -0.02 118.68 127.23 3dwt s LEU 84 Ca 0.05 -1.23 -0.18 0.00 -0.22 0.00 0.00 54.13 52.55 3dwt s LEU 84 Cb -0.06 -1.18 0.04 0.00 0.50 0.00 0.00 46.19 45.49 3dwt s LEU 84 CO -0.00 -0.25 0.54 -1.58 -1.32 0.00 0.00 176.35 173.73 3dwt s GLN 85 N 1.39 3.13 -0.30 1.98 2.00 0.29 -1.22 119.66 126.93 3dwt s GLN 85 Ca -0.05 -0.79 -0.13 0.00 -2.00 0.00 0.00 55.36 52.40 3dwt s GLN 85 Cb -0.19 -4.02 -0.03 0.00 0.80 0.00 0.00 33.01 29.56 3dwt s GLN 85 CO -0.07 -1.03 0.28 -1.64 -0.50 0.00 0.00 175.29 172.34 3dwt s MET 86 N 2.39 3.82 -0.22 1.67 -1.94 -0.75 0.03 119.30 124.29 3dwt s MET 86 Ca 0.14 -0.30 -0.14 0.00 -1.71 0.00 0.00 55.69 53.68 3dwt s MET 86 Cb -0.18 -3.71 -0.09 0.00 2.01 0.00 0.00 34.83 32.86 3dwt s MET 86 CO 0.13 -0.32 -0.33 0.09 -0.01 0.00 0.00 175.02 174.59 3dwt n ASN 87 N 5.21 1.84 -3.93 3.03 3.02 -1.14 -2.11 115.26 121.17 3dwt n ASN 87 Ca -0.11 0.32 -0.42 0.00 -0.03 0.00 0.00 54.58 54.33 3dwt n ASN 87 Cb 0.51 -0.74 0.01 0.00 -0.61 0.00 0.00 39.78 38.94 3dwt n ASN 87 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 3dwt n ASN 88 N -4.25 6.35 -4.69 6.41 2.85 -1.26 -3.67 115.26 116.99 3dwt n ASN 88 Ca -0.36 -3.44 -0.44 0.00 -0.11 0.00 0.00 54.58 50.23 3dwt n ASN 88 Cb 0.71 -1.22 -0.04 0.00 1.24 0.00 0.00 39.78 40.47 3dwt n ASN 88 CO 0.00 0.00 0.00 0.18 -2.11 0.00 0.00 177.26 175.33 3dwt n LEU 89 N 1.16 3.53 -4.42 1.20 4.77 -1.00 -4.66 117.00 117.59 3dwt n LEU 89 Ca 0.28 1.07 -0.27 0.00 -0.03 0.00 0.00 56.01 57.06 3dwt n LEU 89 Cb 0.33 -1.50 -0.12 0.00 -2.33 0.00 0.00 43.42 39.80 3dwt n LEU 89 CO 0.69 -0.06 -0.53 -0.54 -1.33 0.00 0.00 177.39 175.62 3dwt s LYS 90 N 1.04 1.51 0.59 3.23 1.02 -1.26 0.43 119.74 126.30 3dwt s LYS 90 Ca 0.77 -1.52 0.29 0.00 0.02 0.00 0.00 55.97 55.53 3dwt s LYS 90 Cb -0.59 -1.83 1.43 0.00 -0.52 0.00 0.00 37.83 36.31 3dwt s LYS 90 CO 0.35 0.40 1.83 -1.35 -0.92 0.00 0.00 175.35 175.66 3dwt h PRO 91 N 3.21 0.00 0.00 -1.68 0.11 -1.92 0.42 132.00 132.14 3dwt h PRO 91 Ca -0.46 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.64 3dwt h PRO 91 Cb 1.21 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.32 3dwt h PRO 91 CO 0.48 0.00 -0.01 0.93 -0.21 0.00 0.00 178.00 179.18 3dwt h GLU 92 N 0.00 0.00 0.00 1.05 4.39 -1.95 -0.35 114.58 117.71 3dwt h GLU 92 Ca 0.27 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.97 3dwt h GLU 92 Cb 1.44 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 30.09 3dwt h GLU 92 CO -0.00 0.01 0.00 -0.44 -1.16 0.00 0.00 179.01 177.42 3dwt h ASP 93 N 0.00 0.00 -1.81 1.42 3.45 -0.53 -3.45 116.42 115.51 3dwt h ASP 93 Ca -0.00 0.00 -0.61 0.00 0.43 0.00 0.00 57.03 56.85 3dwt h ASP 93 Cb 0.27 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 39.04 3dwt h ASP 93 CO 0.00 0.00 1.32 0.41 -1.57 0.00 0.00 179.24 179.40 3dwt n THR 94 N -2.71 0.43 0.00 0.35 -1.04 -0.14 -4.84 114.28 106.33 3dwt n THR 94 Ca 0.04 -0.26 0.00 0.00 -2.04 0.00 0.00 64.05 61.79 3dwt n THR 94 Cb 0.47 -2.08 0.00 0.00 -1.82 0.00 0.00 70.33 66.90 3dwt n THR 94 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3dwt n ALA 95 N 9.14 0.00 -2.63 2.41 0.00 -0.35 -4.63 120.51 124.45 3dwt n ALA 95 Ca 0.29 0.00 -0.39 0.00 0.00 0.00 0.00 53.44 53.34 3dwt n ALA 95 Cb 0.34 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.71 3dwt n ALA 95 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 177.50 176.00 3dwt s ILE 96 N -2.00 5.10 -0.18 0.00 2.07 -1.03 -1.69 121.20 123.47 3dwt s ILE 96 Ca 0.00 0.88 -0.14 0.00 -1.41 0.00 0.00 60.65 59.98 3dwt s ILE 96 Cb 0.00 -3.82 -0.05 0.00 0.13 0.00 0.00 42.46 38.73 3dwt s ILE 96 CO 0.00 0.13 0.30 -0.31 -1.91 0.00 0.00 174.94 173.15 3dwt s TYR 97 N 2.01 3.42 0.12 3.50 1.51 0.03 -1.28 117.35 126.67 3dwt s TYR 97 Ca 0.22 0.55 0.04 0.00 -1.01 0.00 0.00 57.07 56.87 3dwt s TYR 97 Cb -0.15 -2.37 -0.04 0.00 -0.11 0.00 0.00 41.96 39.28 3dwt s TYR 97 CO 0.09 0.16 0.08 0.71 -1.11 0.00 0.00 175.55 175.48 3dwt s TYR 98 N 0.73 3.11 -0.06 2.71 2.02 0.51 -1.55 117.35 124.83 3dwt s TYR 98 Ca 0.16 0.01 -0.02 0.00 -0.37 0.00 0.00 57.07 56.85 3dwt s TYR 98 Cb -0.13 -1.54 -0.04 0.00 -0.40 0.00 0.00 41.96 39.85 3dwt s TYR 98 CO 0.05 0.51 0.05 0.00 -1.57 0.00 0.00 175.55 174.59 3dwt s ALA 100 N -1.02 -0.54 0.03 0.00 0.00 -1.02 0.00 121.76 119.20 3dwt s ALA 100 Ca 0.17 0.09 -0.07 0.00 0.00 0.00 0.00 51.96 52.16 3dwt s ALA 100 Cb -0.12 0.09 -0.01 0.00 0.00 0.00 0.00 23.12 23.09 3dwt s ALA 100 CO 0.07 -0.23 0.12 0.00 0.00 0.00 0.00 175.76 175.72 3dwt s ALA 101 N -1.34 -0.18 -0.09 0.00 0.00 0.29 -1.58 121.76 118.86 3dwt s ALA 101 Ca -0.14 -0.40 -0.07 0.00 0.00 0.00 0.00 51.96 51.35 3dwt s ALA 101 Cb -0.06 0.23 0.03 0.00 0.00 0.00 0.00 23.12 23.31 3dwt s ALA 101 CO 0.03 -0.30 0.22 0.54 0.00 0.00 0.00 175.76 176.25 3dwt s VAL 102 N -2.33 -0.01 -1.32 0.00 0.11 -0.84 -1.07 120.40 114.94 3dwt s VAL 102 Ca -0.07 0.03 -0.17 0.00 -2.93 0.00 0.00 61.98 58.84 3dwt s VAL 102 Cb -0.03 -0.32 0.04 0.00 -1.53 0.00 0.00 36.38 34.55 3dwt s VAL 102 CO -0.03 0.01 1.90 -1.14 -3.33 0.00 0.00 175.10 172.51 3dwt n ARG 103 N 3.23 2.94 0.00 1.54 0.63 -1.26 -1.53 116.66 122.20 3dwt n ARG 103 Ca -0.15 -2.98 0.00 0.00 -0.92 0.00 0.00 57.85 53.79 3dwt n ARG 103 Cb 0.57 -3.44 0.00 0.00 0.45 0.00 0.00 32.46 30.05 3dwt n ARG 103 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 3dwt n GLY 104 N 5.02 1.86 3.26 5.14 0.00 -1.18 -4.99 105.19 114.30 3dwt n GLY 104 Ca 0.50 -0.62 -0.09 0.00 0.00 0.00 0.00 46.02 45.80 3dwt n GLY 104 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 3dwt s TYR 105 N -2.25 0.15 -0.07 1.61 5.04 -1.26 -3.81 117.35 116.75 3dwt s TYR 105 Ca 0.00 -0.55 -0.30 0.00 -2.44 0.00 0.00 57.07 53.78 3dwt s TYR 105 Cb 0.00 -0.01 0.11 0.00 0.35 0.00 0.00 41.96 42.42 3dwt s TYR 105 CO 0.00 -0.61 0.96 -0.59 -1.34 0.00 0.00 175.55 173.97 3dwt s PHE 106 N -3.88 -0.32 -0.29 4.97 -0.12 -1.26 -5.07 117.98 112.01 3dwt s PHE 106 Ca 0.07 0.31 0.11 0.00 -0.05 0.00 0.00 56.93 57.37 3dwt s PHE 106 Cb 0.04 0.51 0.47 0.00 -0.63 0.00 0.00 43.02 43.41 3dwt s PHE 106 CO -0.09 -0.44 1.16 0.00 -0.05 0.00 0.00 175.22 175.81 3dwt n MET 107 N 0.05 3.12 -3.69 1.99 0.00 -1.26 -4.74 117.12 112.58 3dwt n MET 107 Ca -0.08 -4.01 -0.12 0.00 0.00 0.00 0.00 57.70 53.48 3dwt n MET 107 Cb 0.60 -2.10 -0.07 0.00 0.00 0.00 0.00 33.22 31.65 3dwt n MET 107 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 175.97 177.00 3dwt s ARG 108 N -3.64 0.88 -0.31 3.17 3.00 -1.26 -5.08 118.95 115.71 3dwt s ARG 108 Ca 0.45 -0.40 -0.28 0.00 0.00 0.00 0.00 55.73 55.49 3dwt s ARG 108 Cb 0.39 0.39 -0.02 0.00 0.00 0.00 0.00 34.95 35.71 3dwt s ARG 108 CO 0.01 -0.30 1.85 -1.17 0.00 0.00 0.00 175.30 175.69 3dwt s LEU 109 N -2.01 3.50 1.19 2.53 1.98 -1.26 -4.94 118.68 119.67 3dwt s LEU 109 Ca -0.05 1.40 -0.16 0.00 -2.89 0.00 0.00 54.13 52.42 3dwt s LEU 109 Cb -0.01 -3.52 0.28 0.00 0.66 0.00 0.00 46.19 43.60 3dwt s LEU 109 CO -0.03 -1.72 1.04 -2.16 -1.89 0.00 0.00 176.35 171.59 3dwt s PRO 110 N 5.71 -1.07 0.48 0.98 0.04 -1.26 -5.09 135.00 134.79 3dwt s PRO 110 Ca 0.82 0.40 0.07 0.00 0.04 0.00 0.00 61.00 62.33 3dwt s PRO 110 Cb -0.24 -1.57 0.00 0.00 0.04 0.00 0.00 34.50 32.73 3dwt s PRO 110 CO 0.34 -3.71 0.35 -1.54 0.04 0.00 0.00 177.00 172.48 3dwt s SER 111 N -3.19 4.71 0.47 6.66 1.04 -1.26 -4.79 113.70 117.34 3dwt s SER 111 Ca 0.68 -1.05 0.32 0.00 0.48 0.00 0.00 55.95 56.38 3dwt s SER 111 Cb -0.18 -0.09 1.59 0.00 0.10 0.00 0.00 66.02 67.44 3dwt s SER 111 CO 0.60 -0.84 1.97 0.77 0.98 0.00 0.00 173.24 176.71 3dwt h SER 112 N 0.98 0.00 1.22 7.02 4.64 -1.96 -2.29 113.55 123.16 3dwt h SER 112 Ca -0.39 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.93 3dwt h SER 112 Cb 1.28 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.37 3dwt h SER 112 CO 0.60 0.00 -0.02 1.41 -0.87 0.00 0.00 176.83 177.95 3dwt n HIS 113 N -2.70 0.47 1.09 4.77 8.25 -1.26 -3.26 115.22 122.58 3dwt n HIS 113 Ca -0.01 0.14 0.12 0.00 -0.26 0.00 0.00 57.72 57.71 3dwt n HIS 113 Cb 0.14 -0.71 0.25 0.00 1.12 0.00 0.00 29.99 30.79 3dwt n HIS 113 CO 0.00 0.00 0.00 0.09 0.64 0.00 0.00 176.34 177.07 3dwt n ASN 114 N -1.89 0.83 -4.84 0.41 5.03 -0.86 -4.90 115.26 109.04 3dwt n ASN 114 Ca 0.06 -0.63 -0.29 0.00 0.87 0.00 0.00 54.58 54.60 3dwt n ASN 114 Cb 0.39 0.28 -0.05 0.00 -1.02 0.00 0.00 39.78 39.38 3dwt n ASN 114 CO 0.00 0.00 0.00 -0.36 -1.83 0.00 0.00 177.26 175.07 3dwt s PHE 115 N -2.78 3.31 -0.10 3.10 0.40 -1.20 -4.79 117.98 115.91 3dwt s PHE 115 Ca 0.16 0.10 0.00 0.00 -0.60 0.00 0.00 56.93 56.59 3dwt s PHE 115 Cb 0.18 -1.63 -0.07 0.00 0.51 0.00 0.00 43.02 42.01 3dwt s PHE 115 CO 0.64 0.53 -0.09 2.89 0.70 0.00 0.00 175.22 179.89 3dwt n ARG 116 N 0.01 0.26 -3.47 0.44 -4.01 -1.00 -5.00 116.66 103.90 3dwt n ARG 116 Ca -0.07 0.06 -0.37 0.00 -1.04 0.00 0.00 57.85 56.43 3dwt n ARG 116 Cb 0.53 -1.18 -0.07 0.00 -3.04 0.00 0.00 32.46 28.69 3dwt n ARG 116 CO 0.00 0.00 0.00 0.71 -3.04 0.00 0.00 177.63 175.30 3dwt s TYR 117 N -2.21 3.42 0.10 2.89 4.12 -0.23 -4.98 117.35 120.46 3dwt s TYR 117 Ca -0.14 0.60 0.06 0.00 0.02 0.00 0.00 57.07 57.61 3dwt s TYR 117 Cb 0.04 -2.42 -0.03 0.00 -1.52 0.00 0.00 41.96 38.02 3dwt s TYR 117 CO 0.24 0.13 -0.15 -1.58 0.02 0.00 0.00 175.55 174.21 3dwt s TRP 118 N 0.84 1.35 0.63 2.71 0.52 -1.26 -0.55 118.94 123.19 3dwt s TRP 118 Ca 0.18 -0.51 -0.04 0.00 0.02 0.00 0.00 56.10 55.74 3dwt s TRP 118 Cb -0.14 -0.73 0.13 0.00 -1.15 0.00 0.00 33.47 31.59 3dwt s TRP 118 CO 0.06 0.11 0.87 0.41 0.02 0.00 0.00 176.95 178.42 3dwt n GLY 119 N 0.86 0.05 0.38 0.98 0.00 0.10 -4.49 105.19 103.07 3dwt n GLY 119 Ca -0.18 -1.92 0.13 0.00 0.00 0.00 0.00 46.02 44.05 3dwt n GLY 119 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3dwt n GLN 120 N -2.69 1.21 0.00 1.61 1.13 -1.26 -4.73 117.38 112.65 3dwt n GLN 120 Ca 0.13 -0.76 0.00 0.00 -1.94 0.00 0.00 57.00 54.43 3dwt n GLN 120 Cb 0.46 -1.48 0.00 0.00 0.11 0.00 0.00 30.24 29.33 3dwt n GLN 120 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 3dwt n GLY 121 N 1.30 2.01 3.32 1.08 0.00 -1.26 -5.04 105.19 106.59 3dwt n GLY 121 Ca 0.14 -1.95 -0.05 0.00 0.00 0.00 0.00 46.02 44.16 3dwt n GLY 121 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3dwt s THR 122 N -2.62 -0.78 0.23 2.61 2.01 -0.59 -4.90 115.64 111.61 3dwt s THR 122 Ca 0.00 0.07 -0.30 0.00 0.31 0.00 0.00 61.69 61.77 3dwt s THR 122 Cb 0.00 -0.81 -0.09 0.00 0.01 0.00 0.00 72.50 71.60 3dwt s THR 122 CO 0.00 0.02 1.37 -1.58 -0.69 0.00 0.00 174.62 173.74 3dwt s GLN 123 N 2.71 4.33 -0.07 4.92 2.00 -1.26 -0.79 119.66 131.50 3dwt s GLN 123 Ca 0.01 2.18 -0.01 0.00 -2.00 0.00 0.00 55.36 55.54 3dwt s GLN 123 Cb -0.13 -3.15 0.03 0.00 0.80 0.00 0.00 33.01 30.56 3dwt s GLN 123 CO -0.16 -0.32 -0.02 0.08 -0.50 0.00 0.00 175.29 174.37 3dwt s VAL 124 N -0.03 0.49 -0.16 1.34 1.01 -0.68 -1.80 120.40 120.57 3dwt s VAL 124 Ca 0.57 0.02 0.00 0.00 0.00 0.00 0.00 61.98 62.58 3dwt s VAL 124 Cb -0.39 -0.61 0.03 0.00 0.00 0.00 0.00 36.38 35.41 3dwt s VAL 124 CO 0.42 0.27 -0.10 -0.89 0.00 0.00 0.00 175.10 174.79 3dwt s THR 125 N 1.75 1.39 -0.17 3.92 2.01 -0.81 -1.21 115.64 122.52 3dwt s THR 125 Ca 0.02 -0.66 -0.04 0.00 0.31 0.00 0.00 61.69 61.32 3dwt s THR 125 Cb -0.13 -1.42 -0.02 0.00 0.01 0.00 0.00 72.50 70.94 3dwt s THR 125 CO -0.05 0.29 -0.03 -0.69 -0.69 0.00 0.00 174.62 173.45 3dwt s VAL 126 N 1.54 3.83 0.22 3.82 1.01 -1.26 0.22 120.40 129.78 3dwt s VAL 126 Ca 0.02 -0.37 0.10 0.00 0.00 0.00 0.00 61.98 61.73 3dwt s VAL 126 Cb -0.14 -2.70 -0.05 0.00 0.00 0.00 0.00 36.38 33.50 3dwt s VAL 126 CO -0.09 0.47 -0.19 -0.94 0.00 0.00 0.00 175.10 174.36 3dwt s SER 127 N 0.61 3.06 -0.10 3.32 1.04 -0.64 -4.30 113.70 116.69 3dwt s SER 127 Ca -0.02 -0.96 -0.29 0.00 0.48 0.00 0.00 55.95 55.15 3dwt s SER 127 Cb -0.14 -0.21 -0.05 0.00 0.10 0.00 0.00 66.02 65.72 3dwt s SER 127 CO 0.02 -0.03 1.65 -0.55 0.98 0.00 0.00 173.24 175.32 3dwt s SER 128 N -3.13 6.57 0.00 7.02 0.15 -1.26 -0.62 113.70 122.42 3dwt s SER 128 Ca 0.23 2.06 0.00 0.00 0.70 0.00 0.00 55.95 58.94 3dwt s SER 128 Cb -0.04 -2.53 0.00 0.00 -1.71 0.00 0.00 66.02 61.73 3dwt s SER 128 CO 0.10 -1.03 0.00 -2.11 1.20 0.00 0.00 173.24 171.39