#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 1.09 -0.13 1.45 -2.07 -0.61 -4.95 119.66 114.43 3dwt s GLN 3 Ca 0.00 -1.10 -0.07 0.00 -1.82 0.00 0.00 55.36 52.38 3dwt s GLN 3 Cb 0.00 -1.29 -0.04 0.00 -1.09 0.00 0.00 33.01 30.59 3dwt s GLN 3 CO 0.00 0.30 0.10 -0.51 -1.32 0.00 0.00 175.29 173.86 3dwt s LEU 4 N -1.80 4.14 -0.08 2.60 1.43 -1.26 -0.03 118.68 123.68 3dwt s LEU 4 Ca 0.05 0.33 0.03 0.00 -1.03 0.00 0.00 54.13 53.50 3dwt s LEU 4 Cb -0.10 -2.01 0.01 0.00 0.03 0.00 0.00 46.19 44.12 3dwt s LEU 4 CO 0.04 0.34 -0.16 -0.69 0.23 0.00 0.00 176.35 176.10 3dwt s VAL 5 N -0.63 1.47 -0.26 -1.59 1.01 0.00 -4.55 120.40 115.86 3dwt s VAL 5 Ca 0.12 -0.67 -0.08 0.00 0.00 0.00 0.00 61.98 61.35 3dwt s VAL 5 Cb -0.12 -1.31 -0.03 0.00 0.00 0.00 0.00 36.38 34.92 3dwt s VAL 5 CO 0.02 0.43 0.10 -1.61 0.00 0.00 0.00 175.10 174.04 3dwt s GLU 6 N 0.58 3.71 0.00 2.72 2.02 -1.26 -0.31 118.70 126.17 3dwt s GLU 6 Ca -0.15 -0.45 0.00 0.00 0.02 0.00 0.00 54.97 54.39 3dwt s GLU 6 Cb -0.16 -3.41 0.00 0.00 0.10 0.00 0.00 34.13 30.66 3dwt s GLU 6 CO 0.05 -0.19 0.00 0.43 0.02 0.00 0.00 175.26 175.57 3dwt n SER 7 N 4.96 0.00 -0.63 -0.19 7.64 0.22 -4.95 113.62 120.67 3dwt n SER 7 Ca -0.16 -0.72 0.02 0.00 1.01 0.00 0.00 58.87 59.03 3dwt n SER 7 Cb 0.51 0.00 -0.00 0.00 -1.01 0.00 0.00 64.21 63.71 3dwt n SER 7 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3dwt n GLY 8 N 5.00 -0.63 0.00 0.23 0.00 -1.26 -3.64 105.19 104.89 3dwt n GLY 8 Ca 0.00 -0.60 0.00 0.00 0.00 0.00 0.00 46.02 45.42 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 -0.41 1.46 0.00 -0.02 0.00 -1.26 -4.91 105.19 100.05 3dwt n GLY 9 Ca 0.00 -2.13 0.00 0.00 0.00 0.00 0.00 46.02 43.89 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 0.09 0.81 3.51 -0.02 0.00 -0.27 -5.01 105.19 104.31 3dwt n GLY 10 Ca 0.00 -2.07 -0.34 0.00 0.00 0.00 0.00 46.02 43.62 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 -2.46 4.62 0.09 1.61 1.04 -1.26 -0.37 113.70 116.96 3dwt s SER 11 Ca 0.00 -0.12 0.03 0.00 0.48 0.00 0.00 55.95 56.34 3dwt s SER 11 Cb 0.00 -1.53 -0.04 0.00 0.10 0.00 0.00 66.02 64.55 3dwt s SER 11 CO 0.00 0.24 -0.08 0.54 0.98 0.00 0.00 173.24 174.92 3dwt s VAL 12 N -0.08 0.76 0.16 5.02 0.11 0.38 -4.92 120.40 121.84 3dwt s VAL 12 Ca 0.01 -1.64 -0.24 0.00 -2.93 0.00 0.00 61.98 57.17 3dwt s VAL 12 Cb -0.13 -1.34 -0.08 0.00 -1.53 0.00 0.00 36.38 33.30 3dwt s VAL 12 CO 0.03 -0.65 0.74 -1.58 -3.33 0.00 0.00 175.10 170.31 3dwt s GLN 13 N -2.96 4.48 0.25 1.54 0.74 -1.26 -1.39 119.66 121.06 3dwt s GLN 13 Ca 0.05 1.07 -0.26 0.00 0.05 0.00 0.00 55.36 56.26 3dwt s GLN 13 Cb -0.01 -3.20 -0.16 0.00 1.10 0.00 0.00 33.01 30.73 3dwt s GLN 13 CO -0.02 0.55 0.48 0.00 -0.55 0.00 0.00 175.29 175.75 3dwt n ALA 14 N 1.48 -2.65 -0.01 1.58 0.00 0.87 -1.29 120.51 120.48 3dwt n ALA 14 Ca -0.06 0.36 0.00 0.00 0.00 0.00 0.00 53.44 53.75 3dwt n ALA 14 Cb 0.49 -1.62 0.00 0.00 0.00 0.00 0.00 19.45 18.32 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 2.00 2.02 3.94 0.00 0.00 0.42 -4.99 105.19 108.58 3dwt n GLY 15 Ca 0.16 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.88 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 -1.99 1.79 0.30 -0.02 0.00 -0.41 -4.57 107.32 102.40 3dwt s GLY 16 Ca 0.00 -1.25 0.10 0.00 0.00 0.00 0.00 44.72 43.58 3dwt s GLY 16 CO 0.00 -0.48 -0.09 -0.45 0.00 0.00 0.00 173.10 172.08 3dwt s SER 17 N -4.90 3.97 -0.29 1.64 0.15 -1.25 -2.06 113.70 110.96 3dwt s SER 17 Ca 0.74 -0.94 -0.19 0.00 0.70 0.00 0.00 55.95 56.26 3dwt s SER 17 Cb -0.04 -0.49 0.13 0.00 -1.71 0.00 0.00 66.02 63.92 3dwt s SER 17 CO 0.53 -0.05 0.98 -0.22 1.20 0.00 0.00 173.24 175.68 3dwt s LEU 18 N -3.61 -0.51 -0.19 3.45 0.20 -0.52 -4.98 118.68 112.53 3dwt s LEU 18 Ca 0.32 0.86 -0.00 0.00 0.69 0.00 0.00 54.13 56.00 3dwt s LEU 18 Cb -0.04 1.82 0.01 0.00 -0.43 0.00 0.00 46.19 47.55 3dwt s LEU 18 CO 0.17 -0.14 -0.16 -0.60 -0.29 0.00 0.00 176.35 175.34 3dwt s ARG 19 N 0.98 3.11 0.17 1.98 3.52 -1.26 -1.27 118.95 126.17 3dwt s ARG 19 Ca -0.05 -0.77 -0.11 0.00 -0.13 0.00 0.00 55.73 54.67 3dwt s ARG 19 Cb -0.04 -2.68 -0.07 0.00 -1.56 0.00 0.00 34.95 30.60 3dwt s ARG 19 CO -0.12 -0.18 0.51 -0.51 -0.81 0.00 0.00 175.30 174.19 3dwt s LEU 20 N 1.27 4.27 0.02 -0.88 1.43 -0.32 -4.18 118.68 120.28 3dwt s LEU 20 Ca 0.04 0.94 0.01 0.00 -1.03 0.00 0.00 54.13 54.09 3dwt s LEU 20 Cb -0.14 -3.38 -0.01 0.00 0.03 0.00 0.00 46.19 42.69 3dwt s LEU 20 CO -0.09 0.04 -0.05 -0.55 0.23 0.00 0.00 176.35 175.94 3dwt s SER 21 N -2.02 0.55 -0.03 2.29 0.15 -1.24 -1.40 113.70 112.01 3dwt s SER 21 Ca 0.41 -0.31 -0.01 0.00 0.70 0.00 0.00 55.95 56.74 3dwt s SER 21 Cb -0.13 0.01 0.03 0.00 -1.71 0.00 0.00 66.02 64.22 3dwt s SER 21 CO 0.20 -0.10 0.05 0.00 1.20 0.00 0.00 173.24 174.59 3dwt s THR 23 N 1.29 2.12 -0.23 0.00 2.01 0.58 -0.24 115.64 121.16 3dwt s THR 23 Ca -0.07 -1.04 -0.21 0.00 0.31 0.00 0.00 61.69 60.69 3dwt s THR 23 Cb -0.13 -1.78 -0.02 0.00 0.01 0.00 0.00 72.50 70.59 3dwt s THR 23 CO -0.04 0.57 0.66 0.00 -0.69 0.00 0.00 174.62 175.12 3dwt s ALA 24 N -0.09 3.60 0.15 7.40 0.00 -0.79 -0.82 121.76 131.20 3dwt s ALA 24 Ca -0.06 -0.34 0.09 0.00 0.00 0.00 0.00 51.96 51.65 3dwt s ALA 24 Cb -0.14 -3.05 -0.04 0.00 0.00 0.00 0.00 23.12 19.89 3dwt s ALA 24 CO 0.04 -0.75 -0.16 0.45 0.00 0.00 0.00 175.76 175.35 3dwt s SER 25 N 1.37 3.98 -0.01 0.00 0.15 0.95 -4.92 113.70 115.23 3dwt s SER 25 Ca 0.28 -0.59 -0.01 0.00 0.70 0.00 0.00 55.95 56.33 3dwt s SER 25 Cb -0.16 -0.58 0.00 0.00 -1.71 0.00 0.00 66.02 63.57 3dwt s SER 25 CO 0.09 0.15 0.01 0.61 1.20 0.00 0.00 173.24 175.30 3dwt n GLY 26 N 0.48 -0.89 0.00 9.45 0.00 -1.26 -1.58 105.19 111.40 3dwt n GLY 26 Ca -0.14 0.09 0.00 0.00 0.00 0.00 0.00 46.02 45.97 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 2.09 3.08 0.13 -0.02 0.00 -1.26 -3.66 105.19 105.55 3dwt n GLY 27 Ca -0.02 -0.49 0.01 0.00 0.00 0.00 0.00 46.02 45.52 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 0.53 -4.81 1.61 7.64 -1.26 -5.05 113.62 112.27 3dwt n SER 28 Ca 0.00 -1.58 -0.35 0.00 1.01 0.00 0.00 58.87 57.95 3dwt n SER 28 Cb 0.00 -0.08 -0.07 0.00 -1.01 0.00 0.00 64.21 63.05 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 -0.64 5.95 0.10 6.43 0.15 -1.26 -5.23 113.70 119.20 3dwt s SER 31 Ca 0.03 0.30 -0.17 0.00 0.70 0.00 0.00 55.95 56.81 3dwt s SER 31 Cb 0.02 -1.82 -0.05 0.00 -1.71 0.00 0.00 66.02 62.46 3dwt s SER 31 CO 0.00 0.35 1.54 0.22 1.20 0.00 0.00 173.24 176.56 3dwt h TYR 32 N 4.68 0.62 0.00 3.44 3.20 -1.98 -2.88 116.97 124.05 3dwt h TYR 32 Ca -0.52 -0.11 0.00 0.00 3.14 0.00 0.00 58.73 61.24 3dwt h TYR 32 Cb 1.20 -0.16 0.00 0.00 1.54 0.00 0.00 36.73 39.31 3dwt h TYR 32 CO 0.69 0.69 0.04 -1.13 -1.64 0.00 0.00 178.16 176.82 3dwt n SER 33 N -4.54 0.00 -0.02 -2.11 3.41 -1.26 0.81 113.62 109.91 3dwt n SER 33 Ca -0.02 0.11 0.11 0.00 -0.26 0.00 0.00 58.87 58.81 3dwt n SER 33 Cb 0.27 -0.11 0.11 0.00 -0.26 0.00 0.00 64.21 64.22 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 -1.01 0.00 -3.86 6.66 -1.04 -1.09 -3.84 114.28 110.10 3dwt n THR 34 Ca 0.00 -0.01 -0.32 0.00 -2.04 0.00 0.00 64.05 61.67 3dwt n THR 34 Cb 0.04 0.56 -0.05 0.00 -1.82 0.00 0.00 70.33 69.06 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 -2.97 3.53 -0.11 -1.42 0.40 0.24 -2.30 117.98 115.36 3dwt s PHE 35 Ca 0.11 0.37 -0.00 0.00 -0.60 0.00 0.00 56.93 56.81 3dwt s PHE 35 Cb 0.17 -1.85 -0.02 0.00 0.51 0.00 0.00 43.02 41.83 3dwt s PHE 35 CO 0.75 0.59 -0.10 -1.12 0.70 0.00 0.00 175.22 176.04 3dwt s SER 36 N -2.19 4.31 0.19 1.36 0.01 0.37 -3.82 113.70 113.93 3dwt s SER 36 Ca 0.32 -0.21 0.11 0.00 1.31 0.00 0.00 55.95 57.48 3dwt s SER 36 Cb -0.13 -1.46 -0.04 0.00 0.21 0.00 0.00 66.02 64.59 3dwt s SER 36 CO 0.23 0.23 -0.22 -0.76 0.41 0.00 0.00 173.24 173.12 3dwt s LEU 37 N -0.01 2.44 -0.03 2.44 1.43 -0.60 -1.87 118.68 122.48 3dwt s LEU 37 Ca -0.02 -0.86 -0.18 0.00 -1.03 0.00 0.00 54.13 52.03 3dwt s LEU 37 Cb -0.14 -1.07 0.03 0.00 0.03 0.00 0.00 46.19 45.05 3dwt s LEU 37 CO 0.04 0.07 0.40 -0.83 0.23 0.00 0.00 176.35 176.26 3dwt s GLY 38 N -2.67 -0.26 -0.16 -3.19 0.00 -0.50 0.86 107.32 101.40 3dwt s GLY 38 Ca 0.19 0.59 -0.07 0.00 0.00 0.00 0.00 44.72 45.43 3dwt s GLY 38 CO 0.09 0.35 0.08 -0.98 0.00 0.00 0.00 173.10 172.64 3dwt s TRP 39 N -1.22 3.34 0.22 1.90 0.52 0.14 -0.99 118.94 122.85 3dwt s TRP 39 Ca -0.12 0.24 0.10 0.00 0.02 0.00 0.00 56.10 56.33 3dwt s TRP 39 Cb -0.04 -2.02 -0.05 0.00 -1.15 0.00 0.00 33.47 30.22 3dwt s TRP 39 CO 0.05 0.36 -0.19 -0.06 0.02 0.00 0.00 176.95 177.13 3dwt s PHE 40 N -0.14 2.03 0.16 -1.98 0.40 -0.15 -0.42 117.98 117.88 3dwt s PHE 40 Ca 0.08 -0.43 -0.01 0.00 -0.60 0.00 0.00 56.93 55.97 3dwt s PHE 40 Cb -0.12 -0.94 -0.04 0.00 0.51 0.00 0.00 43.02 42.43 3dwt s PHE 40 CO 0.01 0.51 0.07 -0.98 0.70 0.00 0.00 175.22 175.53 3dwt s ARG 41 N -3.28 1.03 -0.25 0.44 1.70 -0.45 0.35 118.95 118.48 3dwt s ARG 41 Ca 0.24 -1.51 -0.09 0.00 -0.47 0.00 0.00 55.73 53.90 3dwt s ARG 41 Cb -0.04 0.18 0.11 0.00 -0.57 0.00 0.00 34.95 34.63 3dwt s ARG 41 CO 0.10 -0.28 0.55 -1.14 -1.08 0.00 0.00 175.30 173.45 3dwt s GLN 42 N -4.06 0.47 0.30 3.89 0.74 -0.78 -1.53 119.66 118.69 3dwt s GLN 42 Ca 0.28 1.26 0.06 0.00 0.05 0.00 0.00 55.36 57.01 3dwt s GLN 42 Cb 0.07 0.61 -0.02 0.00 1.10 0.00 0.00 33.01 34.78 3dwt s GLN 42 CO 0.05 -0.22 0.43 0.00 -0.55 0.00 0.00 175.29 175.00 3dwt s ALA 43 N 2.71 4.12 0.06 1.58 0.00 -1.26 -1.82 121.76 127.16 3dwt s ALA 43 Ca -0.04 -1.37 -0.30 0.00 0.00 0.00 0.00 51.96 50.24 3dwt s ALA 43 Cb -0.12 -1.71 -0.09 0.00 0.00 0.00 0.00 23.12 21.21 3dwt s ALA 43 CO -0.16 0.06 1.93 -2.14 0.00 0.00 0.00 175.76 175.45 3dwt s PRO 44 N -4.11 4.14 0.00 0.00 0.02 -1.26 -2.70 135.00 131.09 3dwt s PRO 44 Ca 0.41 2.61 0.00 0.00 0.02 0.00 0.00 61.00 64.04 3dwt s PRO 44 Cb -0.09 -4.01 0.00 0.00 0.02 0.00 0.00 34.50 30.42 3dwt s PRO 44 CO 0.30 -0.93 0.00 0.41 -0.33 0.00 0.00 177.00 176.46 3dwt n GLY 45 N 4.46 2.88 3.82 0.52 0.00 -1.26 -5.04 105.19 110.57 3dwt n GLY 45 Ca 0.19 -0.73 -0.31 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 2.94 0.79 1.61 -0.21 -1.10 -5.06 119.66 118.62 3dwt s GLN 46 Ca 0.00 0.96 -0.13 0.00 0.02 0.00 0.00 55.36 56.20 3dwt s GLN 46 Cb 0.00 -1.99 0.18 0.00 1.00 0.00 0.00 33.01 32.20 3dwt s GLN 46 CO 0.00 -1.10 1.01 0.39 -2.12 0.00 0.00 175.29 173.47 3dwt n GLU 47 N -3.13 -1.23 -3.07 2.91 1.02 -1.26 -4.40 120.64 111.48 3dwt n GLU 47 Ca 0.08 -1.56 -0.41 0.00 -0.02 0.00 0.00 57.16 55.24 3dwt n GLU 47 Cb 0.53 -1.09 -0.06 0.00 -0.02 0.00 0.00 31.44 30.81 3dwt n GLU 47 CO 0.00 0.00 0.00 0.50 1.18 0.00 0.00 177.13 178.81 3dwt s ARG 48 N -5.21 4.15 0.38 3.49 3.52 -1.26 -4.46 118.95 119.56 3dwt s ARG 48 Ca 0.58 0.64 0.08 0.00 -0.13 0.00 0.00 55.73 56.90 3dwt s ARG 48 Cb -0.02 -3.63 -0.03 0.00 -1.56 0.00 0.00 34.95 29.71 3dwt s ARG 48 CO 0.41 -0.38 0.27 -1.83 -0.81 0.00 0.00 175.30 172.96 3dwt s GLU 49 N 2.40 2.47 0.18 5.12 -1.05 -0.58 -4.90 118.70 122.34 3dwt s GLU 49 Ca 0.29 -1.56 -0.07 0.00 -0.15 0.00 0.00 54.97 53.48 3dwt s GLU 49 Cb -0.16 -2.27 -0.06 0.00 -0.44 0.00 0.00 34.13 31.20 3dwt s GLU 49 CO 0.09 -0.05 0.45 0.00 0.95 0.00 0.00 175.26 176.70 3dwt s ALA 50 N -2.46 3.70 -0.05 -0.84 0.00 -1.26 -1.35 121.76 119.50 3dwt s ALA 50 Ca 0.43 -0.45 -0.02 0.00 0.00 0.00 0.00 51.96 51.92 3dwt s ALA 50 Cb -0.02 -2.25 -0.03 0.00 0.00 0.00 0.00 23.12 20.82 3dwt s ALA 50 CO 0.25 0.59 -0.06 0.28 0.00 0.00 0.00 175.76 176.82 3dwt n VAL 51 N -0.05 0.30 -3.44 0.00 0.31 0.44 -4.56 118.33 111.33 3dwt n VAL 51 Ca -0.01 -0.09 -0.12 0.00 -0.01 0.00 0.00 64.34 64.11 3dwt n VAL 51 Cb 0.52 -1.33 -0.02 0.00 -0.91 0.00 0.00 33.84 32.10 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 -2.10 -1.61 0.10 3.52 0.00 -1.04 -0.75 121.76 119.88 3dwt s ALA 52 Ca -0.08 0.51 -0.08 0.00 0.00 0.00 0.00 51.96 52.31 3dwt s ALA 52 Cb 0.03 0.85 -0.01 0.00 0.00 0.00 0.00 23.12 23.99 3dwt s ALA 52 CO 0.10 -0.77 0.19 0.00 0.00 0.00 0.00 175.76 175.28 3dwt s ALA 53 N -3.71 -0.07 -0.20 0.00 0.00 -0.43 0.26 121.76 117.61 3dwt s ALA 53 Ca 0.02 -0.76 -0.04 0.00 0.00 0.00 0.00 51.96 51.17 3dwt s ALA 53 Cb -0.01 0.57 0.09 0.00 0.00 0.00 0.00 23.12 23.77 3dwt s ALA 53 CO -0.12 -0.53 0.23 -1.50 0.00 0.00 0.00 175.76 173.84 3dwt s ILE 54 N -3.90 -0.33 0.87 0.00 2.07 0.25 -1.91 121.20 118.24 3dwt s ILE 54 Ca 0.09 -0.11 -0.11 0.00 -1.41 0.00 0.00 60.65 59.11 3dwt s ILE 54 Cb 0.05 -0.68 0.11 0.00 0.13 0.00 0.00 42.46 42.07 3dwt s ILE 54 CO -0.08 -0.20 1.09 0.00 -1.91 0.00 0.00 174.94 173.85 3dwt s ALA 55 N 2.33 1.70 0.60 1.50 0.00 0.63 -1.56 121.76 126.96 3dwt s ALA 55 Ca 0.07 0.08 0.00 0.00 0.00 0.00 0.00 51.96 52.11 3dwt s ALA 55 Cb -0.16 -3.24 0.00 0.00 0.00 0.00 0.00 23.12 19.73 3dwt s ALA 55 CO -0.12 -2.24 0.00 -1.13 0.00 0.00 0.00 175.76 172.27 3dwt n SER 56 N -3.83 0.00 -2.31 0.00 3.41 -1.25 -2.93 113.62 106.71 3dwt n SER 56 Ca 0.08 -0.34 -0.08 0.00 -0.26 0.00 0.00 58.87 58.26 3dwt n SER 56 Cb 0.54 0.00 -0.01 0.00 -0.26 0.00 0.00 64.21 64.48 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 -0.34 -2.32 0.00 4.33 2.81 -1.25 -3.48 117.12 116.87 3dwt n MET 57 Ca 0.00 0.41 0.00 0.00 -1.81 0.00 0.00 57.70 56.30 3dwt n MET 57 Cb 0.00 -4.93 0.00 0.00 -0.71 0.00 0.00 33.22 27.58 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 -0.64 3.10 0.00 3.03 0.00 -1.26 -4.97 105.19 104.44 3dwt n GLY 58 Ca -0.10 -0.40 0.00 0.00 0.00 0.00 0.00 46.02 45.52 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 1.82 3.70 -0.02 0.00 -1.15 -5.08 105.19 104.46 3dwt n GLY 59 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 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 4.36 0.23 0.99 1.43 -1.25 -4.73 118.68 119.71 3dwt s LEU 60 Ca 0.00 2.46 0.07 0.00 -1.03 0.00 0.00 54.13 55.64 3dwt s LEU 60 Cb 0.00 -3.57 -0.04 0.00 0.03 0.00 0.00 46.19 42.61 3dwt s LEU 60 CO 0.00 -0.83 0.12 0.42 0.23 0.00 0.00 176.35 176.30 3dwt s THR 61 N 2.05 4.17 -0.04 5.49 -4.23 -1.26 -0.27 115.64 121.55 3dwt s THR 61 Ca 0.71 -1.46 -0.11 0.00 -1.18 0.00 0.00 61.69 59.65 3dwt s THR 61 Cb -0.40 -3.21 0.02 0.00 1.34 0.00 0.00 72.50 70.25 3dwt s THR 61 CO 0.31 -0.29 0.24 -0.31 -0.54 0.00 0.00 174.62 174.04 3dwt s TYR 62 N -2.07 -0.15 0.11 3.99 1.51 -0.80 -4.99 117.35 114.95 3dwt s TYR 62 Ca 0.32 0.29 0.05 0.00 -1.01 0.00 0.00 57.07 56.71 3dwt s TYR 62 Cb -0.08 0.05 -0.04 0.00 -0.11 0.00 0.00 41.96 41.79 3dwt s TYR 62 CO 0.23 -0.28 -0.12 0.71 -1.11 0.00 0.00 175.55 174.99 3dwt s TYR 63 N -0.86 1.20 0.47 2.71 2.02 -1.26 -1.31 117.35 120.32 3dwt s TYR 63 Ca -0.09 -0.62 -0.19 0.00 -0.37 0.00 0.00 57.07 55.80 3dwt s TYR 63 Cb -0.05 -0.64 -0.09 0.00 -0.40 0.00 0.00 41.96 40.78 3dwt s TYR 63 CO 0.02 0.06 0.97 0.00 -1.57 0.00 0.00 175.55 175.03 3dwt s ALA 64 N -2.35 3.06 0.10 3.71 0.00 0.07 -4.90 121.76 121.44 3dwt s ALA 64 Ca 0.07 0.28 -0.30 0.00 0.00 0.00 0.00 51.96 52.01 3dwt s ALA 64 Cb -0.03 -3.13 -0.12 0.00 0.00 0.00 0.00 23.12 19.84 3dwt s ALA 64 CO 0.01 -0.06 1.61 -0.44 0.00 0.00 0.00 175.76 176.88 3dwt h ASP 65 N 1.39 -0.98 0.00 0.00 3.32 -1.93 -2.57 116.42 115.64 3dwt h ASP 65 Ca -0.48 0.10 0.00 0.00 0.02 0.00 0.00 57.03 56.67 3dwt h ASP 65 Cb 1.18 0.35 0.00 0.00 0.22 0.00 0.00 39.33 41.08 3dwt h ASP 65 CO 0.61 -0.47 0.39 -1.54 -1.72 0.00 0.00 179.24 176.51 3dwt n SER 66 N -5.45 0.11 0.00 6.45 3.41 -1.26 -1.18 113.62 115.70 3dwt n SER 66 Ca -0.09 0.31 0.00 0.00 -0.26 0.00 0.00 58.87 58.84 3dwt n SER 66 Cb 0.36 -0.25 0.00 0.00 -0.26 0.00 0.00 64.21 64.06 3dwt n SER 66 CO 0.00 0.00 0.00 1.33 -0.16 0.00 0.00 175.04 176.21 3dwt n VAL 67 N -1.56 0.00 -1.78 -3.33 0.24 -1.02 -5.00 118.33 105.88 3dwt n VAL 67 Ca -0.00 -0.38 -0.41 0.00 -2.04 0.00 0.00 64.34 61.51 3dwt n VAL 67 Cb 0.40 1.10 0.00 0.00 -1.47 0.00 0.00 33.84 33.87 3dwt n VAL 67 CO 0.00 0.00 0.00 1.17 -2.14 0.00 0.00 176.83 175.86 3dwt n LYS 68 N -0.45 2.63 0.00 7.34 4.81 -0.33 -1.46 118.16 130.70 3dwt n LYS 68 Ca 0.00 0.92 0.00 0.00 -0.87 0.00 0.00 58.31 58.36 3dwt n LYS 68 Cb 0.02 -2.67 0.00 0.00 0.02 0.00 0.00 35.03 32.40 3dwt n LYS 68 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3dwt n GLY 69 N 0.46 2.72 0.09 3.14 0.00 -1.26 -4.75 105.19 105.60 3dwt n GLY 69 Ca 0.02 -0.70 -0.15 0.00 0.00 0.00 0.00 46.02 45.19 3dwt n GLY 69 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3dwt n ARG 70 N 0.00 0.52 -2.72 1.61 1.74 -0.77 -4.95 116.66 112.09 3dwt n ARG 70 Ca 0.00 0.53 -0.39 0.00 -0.77 0.00 0.00 57.85 57.22 3dwt n ARG 70 Cb 0.00 -1.70 -0.06 0.00 -1.02 0.00 0.00 32.46 29.68 3dwt n ARG 70 CO 0.00 0.00 0.00 -0.06 -1.52 0.00 0.00 177.63 176.05 3dwt s PHE 71 N -2.34 3.84 -0.20 -1.55 0.40 -0.53 -3.04 117.98 114.56 3dwt s PHE 71 Ca -0.24 1.85 -0.04 0.00 -0.60 0.00 0.00 56.93 57.90 3dwt s PHE 71 Cb 0.05 -3.01 0.07 0.00 0.51 0.00 0.00 43.02 40.63 3dwt s PHE 71 CO 0.43 0.23 0.08 0.99 0.70 0.00 0.00 175.22 177.65 3dwt s THR 72 N -1.31 0.14 0.19 0.64 2.01 0.34 -4.84 115.64 112.82 3dwt s THR 72 Ca 0.44 -0.40 -0.09 0.00 0.31 0.00 0.00 61.69 61.95 3dwt s THR 72 Cb -0.25 -0.80 -0.07 0.00 0.01 0.00 0.00 72.50 71.39 3dwt s THR 72 CO 0.31 -0.32 0.50 -0.51 -0.69 0.00 0.00 174.62 173.91 3dwt s ILE 73 N 2.03 4.98 0.26 1.82 2.07 -1.25 -1.39 121.20 129.71 3dwt s ILE 73 Ca 0.02 0.44 -0.04 0.00 -1.41 0.00 0.00 60.65 59.66 3dwt s ILE 73 Cb -0.16 -3.64 0.02 0.00 0.13 0.00 0.00 42.46 38.81 3dwt s ILE 73 CO -0.12 0.03 0.42 -1.54 -1.91 0.00 0.00 174.94 171.81 3dwt n SER 74 N 0.14 -1.19 -3.69 4.50 3.41 0.04 -4.96 113.62 111.87 3dwt n SER 74 Ca -0.02 -2.31 -0.13 0.00 -0.26 0.00 0.00 58.87 56.16 3dwt n SER 74 Cb 0.52 2.12 -0.07 0.00 -0.26 0.00 0.00 64.21 66.52 3dwt n SER 74 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3dwt s ARG 75 N -2.43 0.87 -0.39 4.33 1.70 -1.26 -1.88 118.95 119.90 3dwt s ARG 75 Ca 0.18 -0.38 0.01 0.00 -0.47 0.00 0.00 55.73 55.07 3dwt s ARG 75 Cb -0.02 0.39 0.14 0.00 -0.57 0.00 0.00 34.95 34.89 3dwt s ARG 75 CO 0.13 -0.29 0.22 0.34 -1.08 0.00 0.00 175.30 174.62 3dwt s ASP 76 N -1.97 3.32 0.58 -2.89 -1.08 -0.06 -4.99 116.67 109.58 3dwt s ASP 76 Ca -0.06 -2.35 0.28 0.00 -0.52 0.00 0.00 52.55 49.90 3dwt s ASP 76 Cb -0.01 -0.70 1.69 0.00 -1.46 0.00 0.00 42.92 42.44 3dwt s ASP 76 CO -0.02 -0.30 2.17 0.78 0.52 0.00 0.00 175.17 178.33 3dwt h ASN 77 N 6.94 0.00 -0.07 -0.34 2.35 -1.95 0.65 115.58 123.17 3dwt h ASN 77 Ca 0.02 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.76 3dwt h ASN 77 Cb 0.95 0.00 -0.00 0.00 0.05 0.00 0.00 38.32 39.32 3dwt h ASN 77 CO 0.37 0.00 -0.00 0.00 -1.65 0.00 0.00 177.43 176.15 3dwt h ALA 78 N 1.90 0.09 -0.03 -0.83 0.00 -1.96 -2.95 119.26 115.48 3dwt h ALA 78 Ca 0.04 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.77 3dwt h ALA 78 Cb 0.23 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.00 3dwt h ALA 78 CO -0.00 -0.22 0.00 1.63 0.00 0.00 0.00 179.25 180.66 3dwt n LYS 79 N -4.85 1.60 -3.70 0.00 5.02 -0.57 -4.94 118.16 110.72 3dwt n LYS 79 Ca -0.07 -0.88 -0.23 0.00 -2.02 0.00 0.00 58.31 55.12 3dwt n LYS 79 Cb 0.20 -1.47 0.03 0.00 -0.02 0.00 0.00 35.03 33.76 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 0.07 -1.88 -4.05 4.39 4.13 0.22 -4.81 115.26 113.32 3dwt n ASN 80 Ca 0.19 -0.86 -0.16 0.00 1.68 0.00 0.00 54.58 55.43 3dwt n ASN 80 Cb 0.33 -3.93 -0.13 0.00 -1.54 0.00 0.00 39.78 34.50 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 -3.66 0.65 0.05 3.41 2.01 -0.84 -1.89 115.64 115.36 3dwt s THR 81 Ca 0.09 -0.74 0.06 0.00 0.31 0.00 0.00 61.69 61.40 3dwt s THR 81 Cb -0.02 -0.62 -0.04 0.00 0.01 0.00 0.00 72.50 71.83 3dwt s THR 81 CO 0.82 -0.09 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.87 3dwt s VAL 82 N -0.77 3.32 -0.01 3.82 1.01 0.67 -0.89 120.40 127.55 3dwt s VAL 82 Ca -0.02 -1.05 0.01 0.00 0.00 0.00 0.00 61.98 60.91 3dwt s VAL 82 Cb -0.06 -2.47 0.01 0.00 0.00 0.00 0.00 36.38 33.85 3dwt s VAL 82 CO 0.00 0.28 -0.02 -0.89 0.00 0.00 0.00 175.10 174.48 3dwt s THR 83 N -1.05 0.18 -0.27 3.92 2.01 -0.79 -0.77 115.64 118.87 3dwt s THR 83 Ca 0.18 -0.04 0.03 0.00 0.31 0.00 0.00 61.69 62.16 3dwt s THR 83 Cb -0.11 -0.19 0.07 0.00 0.01 0.00 0.00 72.50 72.28 3dwt s THR 83 CO 0.09 0.08 -0.07 -0.22 -0.69 0.00 0.00 174.62 173.81 3dwt s LEU 84 N 0.25 3.61 -0.33 4.42 2.96 -0.49 -0.78 118.68 128.32 3dwt s LEU 84 Ca -0.02 -1.53 -0.18 0.00 -0.22 0.00 0.00 54.13 52.18 3dwt s LEU 84 Cb -0.05 -1.52 -0.01 0.00 0.50 0.00 0.00 46.19 45.11 3dwt s LEU 84 CO -0.01 -0.23 0.53 -1.58 -1.32 0.00 0.00 176.35 173.74 3dwt s GLN 85 N 1.09 3.71 -0.39 1.98 2.00 -0.49 -1.18 119.66 126.39 3dwt s GLN 85 Ca -0.05 -0.05 -0.09 0.00 -2.00 0.00 0.00 55.36 53.18 3dwt s GLN 85 Cb -0.20 -3.78 0.06 0.00 0.80 0.00 0.00 33.01 29.90 3dwt s GLN 85 CO -0.06 -0.60 0.21 -1.64 -0.50 0.00 0.00 175.29 172.71 3dwt s MET 86 N 2.41 2.61 -0.20 1.67 -1.94 -0.40 -0.51 119.30 122.95 3dwt s MET 86 Ca 0.20 -1.36 -0.21 0.00 -1.71 0.00 0.00 55.69 52.61 3dwt s MET 86 Cb -0.15 -3.69 -0.18 0.00 2.01 0.00 0.00 34.83 32.81 3dwt s MET 86 CO 0.13 -0.86 0.21 -0.91 -0.01 0.00 0.00 175.02 173.58 3dwt h ASN 87 N 8.35 0.00 -2.86 3.03 2.35 -1.81 -1.38 115.58 123.26 3dwt h ASN 87 Ca -0.23 -0.49 -0.73 0.00 -0.55 0.00 0.00 56.30 54.31 3dwt h ASN 87 Cb 1.08 0.00 -0.34 0.00 0.05 0.00 0.00 38.32 39.12 3dwt h ASN 87 CO 0.71 1.42 0.18 -3.20 -1.65 0.00 0.00 177.43 174.89 3dwt n ASN 88 N -4.45 5.12 -4.72 5.81 2.85 -1.26 -3.93 115.26 114.68 3dwt n ASN 88 Ca -0.29 -3.33 -0.42 0.00 -0.11 0.00 0.00 54.58 50.43 3dwt n ASN 88 Cb 0.64 -1.06 -0.03 0.00 1.24 0.00 0.00 39.78 40.57 3dwt n ASN 88 CO 0.00 0.00 0.00 -0.76 -2.11 0.00 0.00 177.26 174.39 3dwt s LEU 89 N -2.27 4.37 0.19 1.20 1.43 -0.88 -4.75 118.68 117.98 3dwt s LEU 89 Ca 0.33 2.81 0.11 0.00 -1.03 0.00 0.00 54.13 56.35 3dwt s LEU 89 Cb 0.04 -3.59 -0.04 0.00 0.03 0.00 0.00 46.19 42.62 3dwt s LEU 89 CO 0.01 -0.95 -0.24 -0.54 0.23 0.00 0.00 176.35 174.85 3dwt s LYS 90 N 1.36 1.52 0.58 1.70 1.02 -1.26 -0.43 119.74 124.23 3dwt s LYS 90 Ca 0.75 -1.52 0.30 0.00 0.02 0.00 0.00 55.97 55.52 3dwt s LYS 90 Cb -0.48 -1.85 1.44 0.00 -0.52 0.00 0.00 37.83 36.41 3dwt s LYS 90 CO 0.32 0.40 1.83 -1.35 -0.92 0.00 0.00 175.35 175.64 3dwt h PRO 91 N 3.22 0.00 0.00 -1.68 0.11 -1.93 0.15 132.00 131.87 3dwt h PRO 91 Ca -0.47 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 0.00 0.93 -0.21 0.00 0.00 178.00 179.20 3dwt h GLU 92 N 0.00 0.00 0.00 1.05 4.39 -1.95 -0.92 114.58 117.14 3dwt h GLU 92 Ca 0.32 0.00 -0.04 0.00 0.34 0.00 0.00 59.36 59.97 3dwt h GLU 92 Cb 1.56 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 30.20 3dwt h GLU 92 CO -0.00 0.00 -0.27 -0.44 -1.16 0.00 0.00 179.01 177.14 3dwt h ASP 93 N 0.00 0.00 -1.67 1.42 3.45 -1.09 -3.45 116.42 115.08 3dwt h ASP 93 Ca 0.00 0.00 -0.69 0.00 0.43 0.00 0.00 57.03 56.77 3dwt h ASP 93 Cb 0.22 0.00 0.01 0.00 -0.56 0.00 0.00 39.33 39.01 3dwt h ASP 93 CO 0.00 0.21 1.03 0.41 -1.57 0.00 0.00 179.24 179.32 3dwt n THR 94 N -3.13 0.40 -1.13 0.35 -1.04 -0.35 -4.82 114.28 104.56 3dwt n THR 94 Ca 0.03 -0.09 0.00 0.00 -2.04 0.00 0.00 64.05 61.94 3dwt n THR 94 Cb 0.62 -1.50 0.00 0.00 -1.82 0.00 0.00 70.33 67.63 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 6.30 0.00 -2.95 2.41 0.00 -0.45 -4.64 120.51 121.17 3dwt n ALA 95 Ca 0.27 0.00 -0.36 0.00 0.00 0.00 0.00 53.44 53.35 3dwt n ALA 95 Cb 0.20 0.00 -0.12 0.00 0.00 0.00 0.00 19.45 19.53 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 -2.36 4.48 -0.16 0.00 2.07 -0.75 -0.88 121.20 123.60 3dwt s ILE 96 Ca 0.00 -0.12 -0.15 0.00 -1.41 0.00 0.00 60.65 58.97 3dwt s ILE 96 Cb 0.00 -3.07 -0.04 0.00 0.13 0.00 0.00 42.46 39.47 3dwt s ILE 96 CO 0.00 0.37 0.35 -0.31 -1.91 0.00 0.00 174.94 173.44 3dwt s TYR 97 N 1.26 3.45 -0.08 3.50 1.51 0.16 -1.86 117.35 125.30 3dwt s TYR 97 Ca 0.05 0.66 -0.01 0.00 -1.01 0.00 0.00 57.07 56.76 3dwt s TYR 97 Cb -0.15 -2.42 -0.03 0.00 -0.11 0.00 0.00 41.96 39.26 3dwt s TYR 97 CO 0.04 0.18 -0.03 0.71 -1.11 0.00 0.00 175.55 175.33 3dwt s TYR 98 N 0.65 3.06 -0.06 2.71 2.02 0.15 -0.63 117.35 125.26 3dwt s TYR 98 Ca 0.19 0.10 -0.12 0.00 -0.37 0.00 0.00 57.07 56.87 3dwt s TYR 98 Cb -0.14 -1.76 -0.05 0.00 -0.40 0.00 0.00 41.96 39.61 3dwt s TYR 98 CO 0.06 0.39 0.31 0.00 -1.57 0.00 0.00 175.55 174.74 3dwt s ALA 100 N -0.86 0.74 0.01 0.00 0.00 -0.16 -0.83 121.76 120.66 3dwt s ALA 100 Ca 0.20 -1.00 -0.11 0.00 0.00 0.00 0.00 51.96 51.05 3dwt s ALA 100 Cb -0.15 0.09 0.01 0.00 0.00 0.00 0.00 23.12 23.07 3dwt s ALA 100 CO 0.09 -0.10 0.22 0.00 0.00 0.00 0.00 175.76 175.97 3dwt s ALA 101 N -2.27 -0.53 -0.12 0.00 0.00 -0.16 -1.41 121.76 117.27 3dwt s ALA 101 Ca -0.01 0.02 -0.16 0.00 0.00 0.00 0.00 51.96 51.81 3dwt s ALA 101 Cb -0.04 0.14 0.04 0.00 0.00 0.00 0.00 23.12 23.26 3dwt s ALA 101 CO -0.02 -0.27 0.42 0.54 0.00 0.00 0.00 175.76 176.44 3dwt s VAL 102 N -1.63 0.01 -0.91 0.00 0.11 -0.78 -0.86 120.40 116.35 3dwt s VAL 102 Ca -0.12 -0.12 -0.20 0.00 -2.93 0.00 0.00 61.98 58.61 3dwt s VAL 102 Cb -0.05 -0.63 0.11 0.00 -1.53 0.00 0.00 36.38 34.28 3dwt s VAL 102 CO 0.01 -0.07 1.15 -0.60 -3.33 0.00 0.00 175.10 172.27 3dwt s ARG 103 N -0.27 3.54 0.00 1.54 3.52 -1.26 -0.48 118.95 125.54 3dwt s ARG 103 Ca -0.04 -1.56 0.00 0.00 -0.13 0.00 0.00 55.73 54.00 3dwt s ARG 103 Cb -0.03 -4.89 0.00 0.00 -1.56 0.00 0.00 34.95 28.47 3dwt s ARG 103 CO 0.02 -1.84 0.00 0.41 -0.81 0.00 0.00 175.30 173.09 3dwt n GLY 104 N 5.66 0.95 3.19 8.12 0.00 -0.97 -4.97 105.19 117.16 3dwt n GLY 104 Ca 0.22 -0.39 -0.09 0.00 0.00 0.00 0.00 46.02 45.75 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 -1.42 0.18 0.08 1.61 5.04 -1.26 -3.84 117.35 117.74 3dwt s TYR 105 Ca 0.00 -0.59 -0.26 0.00 -2.44 0.00 0.00 57.07 53.78 3dwt s TYR 105 Cb 0.00 -0.09 0.07 0.00 0.35 0.00 0.00 41.96 42.29 3dwt s TYR 105 CO 0.00 -0.51 0.64 -0.59 -1.34 0.00 0.00 175.55 173.75 3dwt s PHE 106 N -3.68 -0.58 -0.20 4.97 -0.12 -1.26 -5.08 117.98 112.04 3dwt s PHE 106 Ca 0.04 0.60 0.02 0.00 -0.05 0.00 0.00 56.93 57.53 3dwt s PHE 106 Cb 0.04 0.51 0.03 0.00 -0.63 0.00 0.00 43.02 42.97 3dwt s PHE 106 CO -0.10 -0.76 0.74 -1.33 -0.05 0.00 0.00 175.22 173.73 3dwt n MET 107 N 0.07 0.69 -4.27 1.99 2.81 -1.26 -4.78 117.12 112.37 3dwt n MET 107 Ca -0.17 -0.99 -0.15 0.00 -1.81 0.00 0.00 57.70 54.58 3dwt n MET 107 Cb 0.62 -1.04 -0.10 0.00 -0.71 0.00 0.00 33.22 31.99 3dwt n MET 107 CO 0.00 0.00 0.00 1.03 1.51 0.00 0.00 175.97 178.51 3dwt s ARG 108 N -0.48 1.20 0.08 0.03 3.00 -1.26 -5.09 118.95 116.44 3dwt s ARG 108 Ca 0.03 -1.60 -0.31 0.00 0.00 0.00 0.00 55.73 53.85 3dwt s ARG 108 Cb 0.02 -0.33 -0.09 0.00 0.00 0.00 0.00 34.95 34.54 3dwt s ARG 108 CO 0.02 -0.15 1.76 -1.17 0.00 0.00 0.00 175.30 175.76 3dwt s LEU 109 N -3.22 4.38 0.00 2.53 1.98 -1.26 -4.95 118.68 118.14 3dwt s LEU 109 Ca 0.27 2.61 0.00 0.00 -2.89 0.00 0.00 54.13 54.12 3dwt s LEU 109 Cb 0.06 -3.56 0.00 0.00 0.66 0.00 0.00 46.19 43.35 3dwt s LEU 109 CO 0.06 -0.95 0.00 -2.65 -1.89 0.00 0.00 176.35 170.92 3dwt n PRO 110 N 5.88 0.14 -4.42 0.98 -0.02 -1.26 -5.11 135.00 131.19 3dwt n PRO 110 Ca 0.17 0.00 -0.22 0.00 -2.02 0.00 0.00 63.50 61.43 3dwt n PRO 110 Cb 0.40 0.00 -0.09 0.00 -0.02 0.00 0.00 33.50 33.79 3dwt n PRO 110 CO 0.00 0.00 0.00 -1.54 1.98 0.00 0.00 175.50 175.94 3dwt s SER 111 N -1.11 2.14 0.45 2.55 1.04 -1.26 -4.76 113.70 112.74 3dwt s SER 111 Ca 0.00 -1.56 0.19 0.00 0.48 0.00 0.00 55.95 55.06 3dwt s SER 111 Cb 0.00 0.33 1.14 0.00 0.10 0.00 0.00 66.02 67.58 3dwt s SER 111 CO 0.00 -0.84 1.91 0.77 0.98 0.00 0.00 173.24 176.06 3dwt h SER 112 N 2.05 0.32 -0.49 7.02 4.64 -1.96 -1.18 113.55 123.94 3dwt h SER 112 Ca -0.36 0.02 0.12 0.00 -0.47 0.00 0.00 61.79 61.10 3dwt h SER 112 Cb 1.26 -0.04 -0.02 0.00 -0.31 0.00 0.00 62.40 63.28 3dwt h SER 112 CO 0.58 0.15 0.35 0.45 -0.87 0.00 0.00 176.83 177.48 3dwt h HIS 113 N 0.33 0.14 -0.09 4.77 3.86 -2.01 -2.88 115.15 119.28 3dwt h HIS 113 Ca 0.39 0.00 -0.15 0.00 -1.16 0.00 0.00 60.37 59.45 3dwt h HIS 113 Cb 1.02 -0.05 -0.01 0.00 1.06 0.00 0.00 27.41 29.44 3dwt h HIS 113 CO -0.00 0.06 -0.62 -0.91 0.86 0.00 0.00 177.93 177.33 3dwt h ASN 114 N 0.13 0.36 -2.70 2.45 2.35 -1.61 -3.46 115.58 113.10 3dwt h ASN 114 Ca 0.23 -0.21 -0.54 0.00 -0.55 0.00 0.00 56.30 55.24 3dwt h ASN 114 Cb 0.75 -0.10 -0.02 0.00 0.05 0.00 0.00 38.32 38.99 3dwt h ASN 114 CO -0.03 0.89 -0.40 -0.36 -1.65 0.00 0.00 177.43 175.88 3dwt s PHE 115 N -3.77 3.48 -0.26 1.19 0.40 -1.09 -4.76 117.98 113.18 3dwt s PHE 115 Ca -0.05 0.23 -0.13 0.00 -0.60 0.00 0.00 56.93 56.39 3dwt s PHE 115 Cb 0.12 -1.76 -0.11 0.00 0.51 0.00 0.00 43.02 41.77 3dwt s PHE 115 CO 0.81 0.44 -0.33 -2.13 0.70 0.00 0.00 175.22 174.71 3dwt n ARG 116 N -0.61 0.55 -3.61 0.44 0.63 -0.04 -4.95 116.66 109.06 3dwt n ARG 116 Ca -0.06 0.24 -0.35 0.00 -0.92 0.00 0.00 57.85 56.76 3dwt n ARG 116 Cb 0.54 -1.41 -0.06 0.00 0.45 0.00 0.00 32.46 31.98 3dwt n ARG 116 CO 0.00 0.00 0.00 0.71 -2.51 0.00 0.00 177.63 175.83 3dwt s TYR 117 N -2.47 3.61 0.18 -0.14 1.51 -0.20 -4.96 117.35 114.89 3dwt s TYR 117 Ca -0.36 0.78 0.05 0.00 -1.01 0.00 0.00 57.07 56.53 3dwt s TYR 117 Cb 0.14 -2.14 -0.05 0.00 -0.11 0.00 0.00 41.96 39.80 3dwt s TYR 117 CO 0.45 0.57 -0.09 -1.58 -1.11 0.00 0.00 175.55 173.80 3dwt s TRP 118 N -1.29 1.41 0.59 2.71 0.52 -1.26 -0.99 118.94 120.62 3dwt s TRP 118 Ca 0.29 -0.76 0.06 0.00 0.02 0.00 0.00 56.10 55.71 3dwt s TRP 118 Cb -0.14 -0.73 0.08 0.00 -1.15 0.00 0.00 33.47 31.53 3dwt s TRP 118 CO 0.16 0.11 0.81 0.20 0.02 0.00 0.00 176.95 178.25 3dwt s GLY 119 N -3.23 1.78 0.00 0.98 0.00 -0.01 -4.16 107.32 102.68 3dwt s GLY 119 Ca 0.20 -1.92 0.24 0.00 0.00 0.00 0.00 44.72 43.25 3dwt s GLY 119 CO 0.03 -1.48 1.60 -1.06 0.00 0.00 0.00 173.10 172.19 3dwt n GLN 120 N -2.35 1.80 0.00 2.90 1.13 -1.26 -4.71 117.38 114.89 3dwt n GLN 120 Ca 0.14 -1.18 0.00 0.00 -1.94 0.00 0.00 57.00 54.01 3dwt n GLN 120 Cb 0.61 -1.44 0.00 0.00 0.11 0.00 0.00 30.24 29.52 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 1.19 -0.13 2.96 1.08 0.00 -1.26 -5.04 105.19 103.99 3dwt n GLY 121 Ca 0.17 -1.54 -0.20 0.00 0.00 0.00 0.00 46.02 44.46 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 -2.94 0.65 -0.13 2.61 2.01 0.19 -4.90 115.64 113.14 3dwt s THR 122 Ca 0.00 -0.27 -0.28 0.00 0.31 0.00 0.00 61.69 61.46 3dwt s THR 122 Cb 0.00 -0.60 -0.01 0.00 0.01 0.00 0.00 72.50 71.89 3dwt s THR 122 CO 0.00 0.22 0.93 -1.58 -0.69 0.00 0.00 174.62 173.50 3dwt s GLN 123 N 0.37 4.38 -0.15 4.92 2.00 -1.26 0.41 119.66 130.31 3dwt s GLN 123 Ca -0.05 1.23 0.00 0.00 -2.00 0.00 0.00 55.36 54.54 3dwt s GLN 123 Cb -0.10 -3.55 0.03 0.00 0.80 0.00 0.00 33.01 30.19 3dwt s GLN 123 CO 0.00 -0.30 -0.13 0.08 -0.50 0.00 0.00 175.29 174.45 3dwt s VAL 124 N 2.01 1.52 -0.16 1.34 1.01 -0.06 -1.12 120.40 124.94 3dwt s VAL 124 Ca 0.44 -0.67 0.01 0.00 0.00 0.00 0.00 61.98 61.77 3dwt s VAL 124 Cb -0.18 -1.47 0.02 0.00 0.00 0.00 0.00 36.38 34.75 3dwt s VAL 124 CO 0.16 0.39 -0.20 -0.89 0.00 0.00 0.00 175.10 174.56 3dwt s THR 125 N 1.50 1.98 -0.14 3.92 2.01 0.50 -1.34 115.64 124.06 3dwt s THR 125 Ca 0.04 -0.90 0.00 0.00 0.31 0.00 0.00 61.69 61.14 3dwt s THR 125 Cb -0.13 -1.78 -0.01 0.00 0.01 0.00 0.00 72.50 70.58 3dwt s THR 125 CO -0.10 0.53 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.52 3dwt s VAL 126 N 1.16 2.77 0.16 3.82 1.01 -1.25 0.14 120.40 128.22 3dwt s VAL 126 Ca 0.01 -0.75 0.07 0.00 0.00 0.00 0.00 61.98 61.31 3dwt s VAL 126 Cb -0.14 -2.16 -0.04 0.00 0.00 0.00 0.00 36.38 34.04 3dwt s VAL 126 CO -0.09 0.52 -0.16 -0.94 0.00 0.00 0.00 175.10 174.44 3dwt s SER 127 N 0.57 2.41 0.97 3.32 1.04 -0.48 -4.41 113.70 117.11 3dwt s SER 127 Ca -0.09 -0.90 -0.12 0.00 0.48 0.00 0.00 55.95 55.32 3dwt s SER 127 Cb -0.16 -0.12 0.17 0.00 0.10 0.00 0.00 66.02 66.01 3dwt s SER 127 CO 0.04 -0.12 1.09 -0.55 0.98 0.00 0.00 173.24 174.67 3dwt s SER 128 N -2.81 2.83 0.00 7.02 0.15 -1.26 -0.09 113.70 119.54 3dwt s SER 128 Ca 0.16 1.44 0.00 0.00 0.70 0.00 0.00 55.95 58.25 3dwt s SER 128 Cb -0.04 -2.12 0.00 0.00 -1.71 0.00 0.00 66.02 62.16 3dwt s SER 128 CO 0.05 -3.04 0.00 -2.11 1.20 0.00 0.00 173.24 169.35