#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wt5 s ILE 2 N 0.00 2.17 -0.15 0.53 -1.09 -1.26 -4.97 121.20 116.43 1wt5 s ILE 2 Ca 0.00 0.09 -0.05 0.00 -2.23 0.00 0.00 60.65 58.46 1wt5 s ILE 2 Cb 0.00 -3.06 -0.04 0.00 -1.58 0.00 0.00 42.46 37.78 1wt5 s ILE 2 CO 0.00 0.01 0.03 0.68 -1.23 0.00 0.00 174.94 174.43 1wt5 s VAL 3 N 1.32 4.55 -0.20 2.92 -7.23 -1.26 -4.71 120.40 115.79 1wt5 s VAL 3 Ca 0.75 -0.13 -0.04 0.00 -1.81 0.00 0.00 61.98 60.74 1wt5 s VAL 3 Cb -0.48 -3.00 -0.02 0.00 0.56 0.00 0.00 36.38 33.44 1wt5 s VAL 3 CO 0.32 0.52 -0.03 -0.04 -0.31 0.00 0.00 175.10 175.56 1wt5 s MET 4 N -0.08 3.53 -0.23 4.82 1.00 -1.26 -1.92 119.30 125.16 1wt5 s MET 4 Ca 0.05 -0.57 -0.02 0.00 0.00 0.00 0.00 55.69 55.16 1wt5 s MET 4 Cb -0.12 -3.01 0.01 0.00 0.00 0.00 0.00 34.83 31.71 1wt5 s MET 4 CO 0.02 -0.02 -0.07 0.99 0.00 0.00 0.00 175.02 175.94 1wt5 s THR 5 N 1.04 2.96 0.12 2.05 2.01 -1.13 -4.15 115.64 118.54 1wt5 s THR 5 Ca 0.01 -0.85 -0.01 0.00 0.31 0.00 0.00 61.69 61.16 1wt5 s THR 5 Cb -0.15 -2.43 -0.04 0.00 0.01 0.00 0.00 72.50 69.89 1wt5 s THR 5 CO 0.01 0.30 0.29 -1.10 -0.69 0.00 0.00 174.62 173.43 1wt5 s GLN 6 N 1.37 3.49 -0.20 4.92 -0.21 -1.26 -2.31 119.66 125.47 1wt5 s GLN 6 Ca 0.02 -0.38 -0.15 0.00 0.02 0.00 0.00 55.36 54.87 1wt5 s GLN 6 Cb -0.15 -2.95 0.06 0.00 1.00 0.00 0.00 33.01 30.96 1wt5 s GLN 6 CO -0.05 0.52 0.50 -1.54 -2.12 0.00 0.00 175.29 172.61 1wt5 s SER 7 N -2.77 -0.57 1.03 5.90 1.04 -0.66 -4.54 113.70 113.13 1wt5 s SER 7 Ca 0.37 1.05 -0.16 0.00 0.48 0.00 0.00 55.95 57.69 1wt5 s SER 7 Cb -0.12 1.01 0.21 0.00 0.10 0.00 0.00 66.02 67.22 1wt5 s SER 7 CO 0.28 -0.19 1.18 -2.16 0.98 0.00 0.00 173.24 173.33 1wt5 s PRO 8 N 0.71 0.12 0.08 4.02 0.04 -1.26 -0.32 135.00 138.39 1wt5 s PRO 8 Ca -0.04 -0.02 0.22 0.00 0.04 0.00 0.00 61.00 61.20 1wt5 s PRO 8 Cb -0.05 -1.75 -0.18 0.00 0.04 0.00 0.00 34.50 32.57 1wt5 s PRO 8 CO -0.05 -2.83 0.75 1.28 0.04 0.00 0.00 177.00 176.19 1wt5 n LEU 9 N -4.14 0.41 -3.94 -3.56 4.77 -1.26 -4.63 117.00 104.64 1wt5 n LEU 9 Ca 0.11 0.15 -0.18 0.00 -0.03 0.00 0.00 56.01 56.06 1wt5 n LEU 9 Cb 0.59 -0.03 -0.15 0.00 -2.33 0.00 0.00 43.42 41.50 1wt5 n LEU 9 CO 0.50 -0.09 -0.41 -0.55 -1.33 0.00 0.00 177.39 175.51 1wt5 s SER 10 N -4.90 0.82 -0.43 -1.43 0.15 -1.26 -2.09 113.70 104.56 1wt5 s SER 10 Ca -0.04 -0.12 0.05 0.00 0.70 0.00 0.00 55.95 56.53 1wt5 s SER 10 Cb 0.12 -0.23 0.17 0.00 -1.71 0.00 0.00 66.02 64.38 1wt5 s SER 10 CO 0.85 0.02 0.40 -0.11 1.20 0.00 0.00 173.24 175.61 1wt5 n LEU 11 N 3.38 -0.95 -4.56 3.45 7.94 -0.27 -4.92 117.00 121.08 1wt5 n LEU 11 Ca -0.18 -4.15 -0.38 0.00 -1.11 0.00 0.00 56.01 50.18 1wt5 n LEU 11 Cb 0.55 0.58 -0.03 0.00 0.53 0.00 0.00 43.42 45.05 1wt5 n LEU 11 CO 0.25 1.88 1.43 -2.16 -1.11 0.00 0.00 177.39 177.67 1wt5 s PRO 12 N 0.16 3.34 -0.02 1.96 0.04 -1.26 -2.61 135.00 136.61 1wt5 s PRO 12 Ca 0.33 -0.84 -0.22 0.00 0.04 0.00 0.00 61.00 60.30 1wt5 s PRO 12 Cb 0.04 -5.17 -0.05 0.00 0.04 0.00 0.00 34.50 29.36 1wt5 s PRO 12 CO -0.18 -2.43 0.65 0.08 0.04 0.00 0.00 177.00 175.16 1wt5 s VAL 13 N 6.08 4.94 0.19 -0.36 1.01 -0.41 -4.91 120.40 126.94 1wt5 s VAL 13 Ca 0.50 1.35 -0.30 0.00 0.00 0.00 0.00 61.98 63.53 1wt5 s VAL 13 Cb -0.02 -3.99 -0.09 0.00 0.00 0.00 0.00 36.38 32.28 1wt5 s VAL 13 CO -0.05 0.35 1.33 -0.89 0.00 0.00 0.00 175.10 175.83 1wt5 s THR 14 N 0.21 3.21 0.28 3.92 2.01 -1.26 -4.20 115.64 119.81 1wt5 s THR 14 Ca 0.34 0.97 -0.28 0.00 0.31 0.00 0.00 61.69 63.03 1wt5 s THR 14 Cb -0.18 -3.62 -0.14 0.00 0.01 0.00 0.00 72.50 68.56 1wt5 s THR 14 CO 0.18 0.13 0.93 -0.81 -0.69 0.00 0.00 174.62 174.36 1wt5 n PRO 15 N 2.83 1.14 0.00 4.92 -0.04 -1.26 -1.27 135.00 141.31 1wt5 n PRO 15 Ca 0.07 0.40 0.00 0.00 -0.04 0.00 0.00 63.50 63.93 1wt5 n PRO 15 Cb 0.43 -1.71 0.00 0.00 -0.04 0.00 0.00 33.50 32.18 1wt5 n PRO 15 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1wt5 n GLY 16 N 1.34 2.26 3.75 0.55 0.00 0.07 -4.96 105.19 108.20 1wt5 n GLY 16 Ca 0.11 -0.18 -0.41 0.00 0.00 0.00 0.00 46.02 45.54 1wt5 n GLY 16 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1wt5 s GLU 17 N 0.00 4.34 1.25 1.61 2.56 -0.40 -4.22 118.70 123.84 1wt5 s GLU 17 Ca 0.00 2.18 -0.17 0.00 0.00 0.00 0.00 54.97 56.98 1wt5 s GLU 17 Cb 0.00 -3.13 0.31 0.00 2.00 0.00 0.00 34.13 33.30 1wt5 s GLU 17 CO 0.00 -0.29 1.01 -2.14 -0.56 0.00 0.00 175.26 173.28 1wt5 s PRO 18 N -0.66 -1.58 0.31 4.30 0.02 -1.23 -3.05 135.00 133.12 1wt5 s PRO 18 Ca 0.55 0.39 -0.12 0.00 0.02 0.00 0.00 61.00 61.84 1wt5 s PRO 18 Cb -0.39 -1.51 0.01 0.00 0.02 0.00 0.00 34.50 32.63 1wt5 s PRO 18 CO 0.44 -4.04 0.58 0.00 -0.33 0.00 0.00 177.00 173.64 1wt5 s ALA 19 N -2.55 -0.19 -0.28 -1.55 0.00 -0.71 -4.86 121.76 111.62 1wt5 s ALA 19 Ca 0.69 -0.96 -0.23 0.00 0.00 0.00 0.00 51.96 51.46 1wt5 s ALA 19 Cb -0.18 0.98 0.13 0.00 0.00 0.00 0.00 23.12 24.05 1wt5 s ALA 19 CO 0.60 -0.89 1.05 0.45 0.00 0.00 0.00 175.76 176.98 1wt5 s SER 20 N -3.08 -0.43 -0.07 0.00 0.15 -1.26 -2.74 113.70 106.27 1wt5 s SER 20 Ca 0.22 0.79 0.05 0.00 0.70 0.00 0.00 55.95 57.71 1wt5 s SER 20 Cb -0.02 0.88 -0.01 0.00 -1.71 0.00 0.00 66.02 65.17 1wt5 s SER 20 CO 0.12 -0.13 -0.23 -0.63 1.20 0.00 0.00 173.24 173.57 1wt5 s ILE 21 N 0.44 1.93 0.10 6.45 1.01 0.13 -4.73 121.20 126.53 1wt5 s ILE 21 Ca 0.01 -0.98 -0.02 0.00 0.00 0.00 0.00 60.65 59.66 1wt5 s ILE 21 Cb -0.05 -1.65 -0.05 0.00 0.01 0.00 0.00 42.46 40.72 1wt5 s ILE 21 CO -0.09 0.54 0.28 -0.44 0.00 0.00 0.00 174.94 175.23 1wt5 s SER 22 N 0.06 6.41 -0.20 3.58 0.01 0.57 -0.11 113.70 124.02 1wt5 s SER 22 Ca -0.09 0.39 -0.09 0.00 1.31 0.00 0.00 55.95 57.47 1wt5 s SER 22 Cb -0.15 -2.01 0.07 0.00 0.21 0.00 0.00 66.02 64.15 1wt5 s SER 22 CO 0.05 0.12 0.45 0.00 0.41 0.00 0.00 173.24 174.27 1wt5 s ARG 24 N 1.90 2.00 0.44 0.00 1.70 -0.98 -0.17 118.95 123.84 1wt5 s ARG 24 Ca -0.07 -0.44 -0.22 0.00 -0.47 0.00 0.00 55.73 54.53 1wt5 s ARG 24 Cb -0.09 -1.90 -0.09 0.00 -0.57 0.00 0.00 34.95 32.30 1wt5 s ARG 24 CO -0.14 -0.24 1.04 -1.54 -1.08 0.00 0.00 175.30 173.35 1wt5 s SER 25 N 1.55 6.58 0.00 -2.89 1.04 0.05 -2.84 113.70 117.19 1wt5 s SER 25 Ca 0.04 1.99 0.28 0.00 0.48 0.00 0.00 55.95 58.74 1wt5 s SER 25 Cb -0.13 -2.57 1.53 0.00 0.10 0.00 0.00 66.02 64.95 1wt5 s SER 25 CO -0.09 -0.61 1.99 -1.54 0.98 0.00 0.00 173.24 173.96 1wt5 n SER 26 N -0.46 0.00 -3.48 7.02 3.41 -0.81 -4.78 113.62 114.52 1wt5 n SER 26 Ca 0.07 -0.48 -0.13 0.00 -0.26 0.00 0.00 58.87 58.07 1wt5 n SER 26 Cb 0.51 -0.15 -0.04 0.00 -0.26 0.00 0.00 64.21 64.27 1wt5 n SER 26 CO 0.00 0.00 0.00 -1.58 -0.16 0.00 0.00 175.04 173.30 1wt5 s GLN 27 N -2.30 1.05 0.32 4.33 0.74 -1.26 -4.98 119.66 117.56 1wt5 s GLN 27 Ca 0.34 -0.16 -0.29 0.00 0.05 0.00 0.00 55.36 55.30 1wt5 s GLN 27 Cb 0.19 0.49 -0.13 0.00 1.10 0.00 0.00 33.01 34.66 1wt5 s GLN 27 CO 0.38 -0.41 1.29 -1.71 -0.55 0.00 0.00 175.29 174.29 1wt5 n ASN 28 N 0.14 2.66 -1.79 6.67 2.85 -1.26 -4.85 115.26 119.68 1wt5 n ASN 28 Ca -0.15 1.19 -0.10 0.00 -0.11 0.00 0.00 54.58 55.41 1wt5 n ASN 28 Cb 0.61 -1.46 0.07 0.00 1.24 0.00 0.00 39.78 40.24 1wt5 n ASN 28 CO 0.00 0.00 0.00 2.30 -2.11 0.00 0.00 177.26 177.45 1wt5 n ILE 29 N 0.65 2.01 -3.24 -1.44 -5.35 -1.26 -5.02 119.36 105.72 1wt5 n ILE 29 Ca 0.06 -3.49 -0.39 0.00 -0.27 0.00 0.00 62.75 58.67 1wt5 n ILE 29 Cb 0.35 -0.31 -0.06 0.00 -1.74 0.00 0.00 39.64 37.88 1wt5 n ILE 29 CO 0.00 0.00 0.00 0.54 -1.76 0.00 0.00 176.55 175.33 1wt5 s VAL 30 N -3.75 4.95 1.06 7.28 0.11 -1.26 -4.09 120.40 124.69 1wt5 s VAL 30 Ca 0.42 1.18 -0.13 0.00 -2.93 0.00 0.00 61.98 60.52 1wt5 s VAL 30 Cb 0.38 -3.90 0.22 0.00 -1.53 0.00 0.00 36.38 31.55 1wt5 s VAL 30 CO -0.02 0.42 1.09 -2.28 -3.33 0.00 0.00 175.10 170.98 1wt5 s HIS 31 N -0.18 1.77 0.32 1.54 2.46 0.78 -4.89 115.29 117.08 1wt5 s HIS 31 Ca 0.30 0.91 0.07 0.00 0.47 0.00 0.00 55.06 56.81 1wt5 s HIS 31 Cb -0.18 -3.27 0.77 0.00 -0.13 0.00 0.00 32.58 29.77 1wt5 s HIS 31 CO 0.16 -3.20 1.79 -0.91 -2.47 0.00 0.00 174.74 170.12 1wt5 h ASN 32 N -2.11 0.75 -0.29 9.88 2.35 -1.90 -3.38 115.58 120.88 1wt5 h ASN 32 Ca -0.55 0.09 0.00 0.00 -0.55 0.00 0.00 56.30 55.29 1wt5 h ASN 32 Cb 1.33 -0.05 0.00 0.00 0.05 0.00 0.00 38.32 39.65 1wt5 h ASN 32 CO 0.54 0.28 0.00 -0.46 -1.65 0.00 0.00 177.43 176.14 1wt5 n ASN 33 N -4.72 -0.11 -0.07 5.81 0.23 -1.26 -4.93 115.26 110.21 1wt5 n ASN 33 Ca 0.22 -0.12 0.12 0.00 -0.53 0.00 0.00 54.58 54.28 1wt5 n ASN 33 Cb 0.57 0.00 0.28 0.00 -2.08 0.00 0.00 39.78 38.55 1wt5 n ASN 33 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1wt5 n GLY 34 N 3.44 -1.05 3.73 4.83 0.00 -1.26 -4.95 105.19 109.93 1wt5 n GLY 34 Ca 0.00 -0.37 -0.41 0.00 0.00 0.00 0.00 46.02 45.23 1wt5 n GLY 34 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1wt5 s ILE 35 N -2.85 4.32 -0.58 -0.61 -1.09 -1.26 -4.72 121.20 114.41 1wt5 s ILE 35 Ca 0.15 1.92 -0.15 0.00 -2.23 0.00 0.00 60.65 60.34 1wt5 s ILE 35 Cb 0.18 -4.22 0.14 0.00 -1.58 0.00 0.00 42.46 36.98 1wt5 s ILE 35 CO 0.65 0.29 0.53 -0.89 -1.23 0.00 0.00 174.94 174.28 1wt5 s THR 36 N 0.03 5.16 -1.38 2.92 2.01 -1.26 -0.16 115.64 122.97 1wt5 s THR 36 Ca 0.48 -1.69 -0.12 0.00 0.31 0.00 0.00 61.69 60.67 1wt5 s THR 36 Cb -0.25 -4.30 -0.04 0.00 0.01 0.00 0.00 72.50 67.92 1wt5 s THR 36 CO 0.31 -0.89 2.45 -1.22 -0.69 0.00 0.00 174.62 174.59 1wt5 n TYR 37 N 5.01 2.67 -3.76 4.92 4.02 -1.26 -4.06 117.16 124.70 1wt5 n TYR 37 Ca -0.09 -2.76 -0.36 0.00 -0.01 0.00 0.00 57.90 54.67 1wt5 n TYR 37 Cb 0.41 -2.33 -0.12 0.00 -0.02 0.00 0.00 39.34 37.28 1wt5 n TYR 37 CO 0.00 0.00 0.00 -1.17 -1.01 0.00 0.00 176.86 174.68 1wt5 s LEU 38 N 1.08 3.64 0.16 7.72 2.96 -1.26 -0.64 118.68 132.35 1wt5 s LEU 38 Ca 0.56 -0.11 0.07 0.00 -0.22 0.00 0.00 54.13 54.42 1wt5 s LEU 38 Cb 0.15 -1.98 -0.04 0.00 0.50 0.00 0.00 46.19 44.82 1wt5 s LEU 38 CO -0.05 -0.00 -0.14 -1.61 -1.32 0.00 0.00 176.35 173.23 1wt5 s GLU 39 N 1.44 1.18 -0.08 1.98 2.02 0.22 -1.45 118.70 124.01 1wt5 s GLU 39 Ca 0.06 -1.43 0.03 0.00 0.02 0.00 0.00 54.97 53.65 1wt5 s GLU 39 Cb -0.15 -1.01 -0.02 0.00 0.10 0.00 0.00 34.13 33.06 1wt5 s GLU 39 CO 0.05 0.18 -0.17 -1.58 0.02 0.00 0.00 175.26 173.76 1wt5 s TRP 40 N -2.62 2.67 0.03 1.61 0.52 -0.48 0.17 118.94 120.83 1wt5 s TRP 40 Ca 0.16 -0.50 0.07 0.00 0.02 0.00 0.00 56.10 55.85 1wt5 s TRP 40 Cb -0.02 -1.70 -0.02 0.00 -1.15 0.00 0.00 33.47 30.57 1wt5 s TRP 40 CO 0.05 -0.08 -0.20 0.71 0.02 0.00 0.00 176.95 177.45 1wt5 s TYR 41 N -0.16 1.76 -0.11 -1.98 2.02 0.17 -1.64 117.35 117.42 1wt5 s TYR 41 Ca -0.02 -0.36 0.03 0.00 -0.37 0.00 0.00 57.07 56.36 1wt5 s TYR 41 Cb -0.14 -1.07 0.00 0.00 -0.40 0.00 0.00 41.96 40.35 1wt5 s TYR 41 CO 0.03 0.05 -0.22 -1.17 -1.57 0.00 0.00 175.55 172.68 1wt5 s LEU 42 N -0.95 2.03 -0.38 -1.29 2.96 -0.36 0.25 118.68 120.94 1wt5 s LEU 42 Ca 0.07 -0.54 -0.02 0.00 -0.22 0.00 0.00 54.13 53.43 1wt5 s LEU 42 Cb -0.08 -1.34 0.10 0.00 0.50 0.00 0.00 46.19 45.36 1wt5 s LEU 42 CO 0.01 0.12 0.15 -1.58 -1.32 0.00 0.00 176.35 173.72 1wt5 s GLN 43 N 0.54 1.99 0.55 1.98 0.74 -0.72 -0.35 119.66 124.40 1wt5 s GLN 43 Ca -0.15 -1.74 -0.18 0.00 0.05 0.00 0.00 55.36 53.35 1wt5 s GLN 43 Cb -0.17 -3.46 -0.05 0.00 1.10 0.00 0.00 33.01 30.42 1wt5 s GLN 43 CO 0.05 -0.98 1.08 0.15 -0.55 0.00 0.00 175.29 175.04 1wt5 s LYS 44 N 1.12 3.43 -0.37 1.67 1.02 -1.26 -2.33 119.74 123.03 1wt5 s LYS 44 Ca 0.06 1.39 -0.34 0.00 0.02 0.00 0.00 55.97 57.11 1wt5 s LYS 44 Cb -0.22 -2.04 -0.14 0.00 -0.52 0.00 0.00 37.83 34.91 1wt5 s LYS 44 CO -0.04 -0.74 1.27 -2.30 -0.92 0.00 0.00 175.35 172.62 1wt5 n PRO 45 N -1.51 0.00 -1.14 -1.68 -0.02 -1.26 -0.74 135.00 128.65 1wt5 n PRO 45 Ca 0.10 0.00 -0.05 0.00 -2.02 0.00 0.00 63.50 61.53 1wt5 n PRO 45 Cb 0.52 -1.10 -0.02 0.00 -0.02 0.00 0.00 33.50 32.88 1wt5 n PRO 45 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1wt5 n GLY 46 N 3.58 0.51 3.76 -1.23 0.00 -1.26 -4.97 105.19 105.58 1wt5 n GLY 46 Ca 0.27 -0.03 -0.22 0.00 0.00 0.00 0.00 46.02 46.04 1wt5 n GLY 46 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1wt5 s GLN 47 N -2.26 2.59 0.60 1.61 -0.21 0.08 -5.10 119.66 116.97 1wt5 s GLN 47 Ca 0.00 -1.31 -0.18 0.00 0.02 0.00 0.00 55.36 53.89 1wt5 s GLN 47 Cb 0.00 -2.35 -0.03 0.00 1.00 0.00 0.00 33.01 31.63 1wt5 s GLN 47 CO 0.00 0.27 1.17 -1.12 -2.12 0.00 0.00 175.29 173.50 1wt5 s SER 48 N -3.82 5.23 0.63 5.90 0.01 -1.26 -4.52 113.70 115.87 1wt5 s SER 48 Ca 0.35 2.28 -0.17 0.00 1.31 0.00 0.00 55.95 59.71 1wt5 s SER 48 Cb -0.06 -2.59 -0.02 0.00 0.21 0.00 0.00 66.02 63.57 1wt5 s SER 48 CO 0.23 -1.56 1.19 -2.84 0.41 0.00 0.00 173.24 170.67 1wt5 s PRO 49 N -3.47 2.79 0.12 12.44 0.02 -1.26 -4.58 135.00 141.05 1wt5 s PRO 49 Ca 0.74 1.74 0.05 0.00 0.02 0.00 0.00 61.00 63.55 1wt5 s PRO 49 Cb -0.27 -1.92 -0.04 0.00 0.02 0.00 0.00 34.50 32.29 1wt5 s PRO 49 CO 0.34 -1.33 -0.12 1.14 -0.33 0.00 0.00 177.00 176.70 1wt5 s GLN 50 N -3.56 0.96 -0.05 5.54 -2.07 0.53 -4.94 119.66 116.06 1wt5 s GLN 50 Ca 0.75 -1.24 -0.29 0.00 -1.82 0.00 0.00 55.36 52.76 1wt5 s GLN 50 Cb -0.28 -0.71 -0.02 0.00 -1.09 0.00 0.00 33.01 30.90 1wt5 s GLN 50 CO 0.36 0.12 0.95 -1.17 -1.32 0.00 0.00 175.29 174.23 1wt5 s LEU 51 N -2.57 4.31 -0.16 2.60 2.96 -1.26 -1.22 118.68 123.34 1wt5 s LEU 51 Ca 0.09 1.54 -0.13 0.00 -0.22 0.00 0.00 54.13 55.41 1wt5 s LEU 51 Cb -0.03 -3.49 -0.07 0.00 0.50 0.00 0.00 46.19 43.11 1wt5 s LEU 51 CO 0.01 -0.31 -0.28 0.18 -1.32 0.00 0.00 176.35 174.64 1wt5 n LEU 52 N 4.31 1.66 -4.03 -0.68 4.32 -0.65 -4.69 117.00 117.24 1wt5 n LEU 52 Ca 0.06 0.28 -0.14 0.00 -0.02 0.00 0.00 56.01 56.19 1wt5 n LEU 52 Cb 0.50 -0.65 -0.12 0.00 -1.62 0.00 0.00 43.42 41.53 1wt5 n LEU 52 CO 0.51 -0.03 -0.40 -0.63 -1.22 0.00 0.00 177.39 175.62 1wt5 s ILE 53 N -2.58 0.51 0.16 -0.08 1.01 -1.18 0.00 121.20 119.04 1wt5 s ILE 53 Ca -0.26 -0.79 0.02 0.00 0.00 0.00 0.00 60.65 59.62 1wt5 s ILE 53 Cb 0.07 -0.53 -0.05 0.00 0.01 0.00 0.00 42.46 41.96 1wt5 s ILE 53 CO 0.35 -0.21 -0.01 -0.72 0.00 0.00 0.00 174.94 174.35 1wt5 s TYR 54 N -0.95 1.14 -1.61 3.97 -0.85 0.86 -1.39 117.35 118.54 1wt5 s TYR 54 Ca -0.06 -0.99 -0.03 0.00 -0.52 0.00 0.00 57.07 55.47 1wt5 s TYR 54 Cb -0.07 -0.65 0.01 0.00 0.38 0.00 0.00 41.96 41.62 1wt5 s TYR 54 CO 0.00 -0.20 0.29 1.17 -1.52 0.00 0.00 175.55 175.30 1wt5 n LYS 55 N -0.20 -3.24 0.00 -3.49 0.00 -1.18 -0.24 118.16 109.81 1wt5 n LYS 55 Ca -0.08 0.91 0.00 0.00 0.00 0.00 0.00 58.31 59.14 1wt5 n LYS 55 Cb 0.63 -5.66 0.00 0.00 0.00 0.00 0.00 35.03 29.99 1wt5 n LYS 55 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.40 177.68 1wt5 n VAL 56 N -4.19 0.00 -0.37 3.15 0.31 -0.53 -4.25 118.33 112.46 1wt5 n VAL 56 Ca -0.17 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.16 1wt5 n VAL 56 Cb 0.65 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.58 1wt5 n VAL 56 CO 0.00 0.00 0.00 -1.54 -1.32 0.00 0.00 176.83 173.97 1wt5 n SER 57 N 1.32 0.23 -4.64 4.52 3.41 -1.11 -3.61 113.62 113.73 1wt5 n SER 57 Ca 0.00 -0.67 -0.42 0.00 -0.26 0.00 0.00 58.87 57.52 1wt5 n SER 57 Cb 0.00 0.15 -0.04 0.00 -0.26 0.00 0.00 64.21 64.06 1wt5 n SER 57 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1wt5 s ASP 58 N -0.15 6.84 0.25 4.04 -0.00 0.67 -4.47 116.67 123.85 1wt5 s ASP 58 Ca 0.00 1.03 -0.30 0.00 -0.00 0.00 0.00 52.55 53.29 1wt5 s ASP 58 Cb 0.00 -2.44 -0.09 0.00 -0.00 0.00 0.00 42.92 40.38 1wt5 s ASP 58 CO 0.00 -0.55 1.15 -0.13 -0.00 0.00 0.00 175.17 175.64 1wt5 s ARG 59 N 2.90 4.57 0.73 8.23 0.52 -1.26 -0.10 118.95 134.55 1wt5 s ARG 59 Ca 0.36 1.86 -0.11 0.00 -0.52 0.00 0.00 55.73 57.31 1wt5 s ARG 59 Cb -0.15 -3.20 0.03 0.00 0.52 0.00 0.00 34.95 32.16 1wt5 s ARG 59 CO 0.08 0.09 1.08 0.12 0.02 0.00 0.00 175.30 176.69 1wt5 s PHE 60 N -0.82 2.73 0.00 -0.53 5.99 0.10 -4.89 117.98 120.56 1wt5 s PHE 60 Ca 0.47 1.52 0.00 0.00 0.00 0.00 0.00 56.93 58.93 1wt5 s PHE 60 Cb -0.33 -3.02 0.00 0.00 0.00 0.00 0.00 43.02 39.67 1wt5 s PHE 60 CO 0.41 -1.62 0.00 -1.13 -0.00 0.00 0.00 175.22 172.88 1wt5 n SER 61 N -3.22 0.00 -1.22 6.13 3.41 -1.26 -2.08 113.62 115.38 1wt5 n SER 61 Ca 0.09 0.00 -0.02 0.00 -0.26 0.00 0.00 58.87 58.68 1wt5 n SER 61 Cb 0.53 0.00 0.01 0.00 -0.26 0.00 0.00 64.21 64.49 1wt5 n SER 61 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wt5 n GLY 62 N 0.00 2.32 3.75 5.00 0.00 -1.26 -4.89 105.19 110.11 1wt5 n GLY 62 Ca 0.00 -0.09 -0.39 0.00 0.00 0.00 0.00 46.02 45.54 1wt5 n GLY 62 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1wt5 s VAL 63 N -0.22 4.92 0.70 1.61 1.01 -0.88 -5.05 120.40 122.49 1wt5 s VAL 63 Ca 0.03 1.35 -0.15 0.00 0.00 0.00 0.00 61.98 63.22 1wt5 s VAL 63 Cb 0.03 -3.99 0.02 0.00 0.00 0.00 0.00 36.38 32.44 1wt5 s VAL 63 CO 0.00 0.36 1.18 -2.16 0.00 0.00 0.00 175.10 174.48 1wt5 s PRO 64 N 0.13 2.39 0.12 2.72 0.04 -1.26 -4.90 135.00 134.25 1wt5 s PRO 64 Ca 0.34 1.66 0.11 0.00 0.04 0.00 0.00 61.00 63.15 1wt5 s PRO 64 Cb -0.18 -1.87 0.55 0.00 0.04 0.00 0.00 34.50 33.03 1wt5 s PRO 64 CO 0.18 -1.62 1.34 -0.25 0.04 0.00 0.00 177.00 176.69 1wt5 n ASP 65 N -2.54 0.24 0.26 6.66 8.00 -1.26 -2.20 116.55 125.70 1wt5 n ASP 65 Ca 0.13 0.60 0.11 0.00 0.71 0.00 0.00 54.79 56.33 1wt5 n ASP 65 Cb 0.51 -0.63 0.69 0.00 -0.02 0.00 0.00 41.12 41.66 1wt5 n ASP 65 CO 0.00 0.00 0.00 0.03 -0.39 0.00 0.00 177.20 176.84 1wt5 h ARG 66 N 0.00 0.00 -6.26 -1.24 3.08 -1.93 -3.43 114.38 104.61 1wt5 h ARG 66 Ca 0.00 0.00 -0.57 0.00 0.07 0.00 0.00 59.98 59.48 1wt5 h ARG 66 Cb 0.07 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.09 1wt5 h ARG 66 CO 0.00 0.11 -0.25 -0.06 -1.07 0.00 0.00 179.97 178.70 1wt5 s PHE 67 N -4.46 3.46 -0.21 3.04 0.40 -0.93 -0.61 117.98 118.66 1wt5 s PHE 67 Ca -0.04 0.65 -0.28 0.00 -0.60 0.00 0.00 56.93 56.67 1wt5 s PHE 67 Cb 0.15 -2.08 0.12 0.00 0.51 0.00 0.00 43.02 41.71 1wt5 s PHE 67 CO 0.62 0.38 0.97 -1.54 0.70 0.00 0.00 175.22 176.34 1wt5 s SER 68 N -2.43 -0.45 0.10 1.36 1.04 -0.90 -4.98 113.70 107.43 1wt5 s SER 68 Ca 0.43 0.70 0.09 0.00 0.48 0.00 0.00 55.95 57.65 1wt5 s SER 68 Cb -0.12 0.64 -0.03 0.00 0.10 0.00 0.00 66.02 66.61 1wt5 s SER 68 CO 0.24 -0.28 -0.24 -0.83 0.98 0.00 0.00 173.24 173.11 1wt5 s GLY 69 N -0.45 1.40 0.20 7.32 0.00 -1.26 -1.48 107.32 113.05 1wt5 s GLY 69 Ca -0.00 -1.32 -0.08 0.00 0.00 0.00 0.00 44.72 43.31 1wt5 s GLY 69 CO -0.01 -1.28 0.31 -1.35 0.00 0.00 0.00 173.10 170.76 1wt5 s SER 70 N -1.77 0.03 0.00 1.64 1.04 -0.85 -4.21 113.70 109.58 1wt5 s SER 70 Ca 0.11 -1.02 0.00 0.00 0.48 0.00 0.00 55.95 55.51 1wt5 s SER 70 Cb -0.10 0.47 0.00 0.00 0.10 0.00 0.00 66.02 66.49 1wt5 s SER 70 CO 0.04 -0.96 0.00 0.61 0.98 0.00 0.00 173.24 173.91 1wt5 n GLY 71 N -0.28 2.40 3.56 7.32 0.00 -1.26 -0.90 105.19 116.03 1wt5 n GLY 71 Ca -0.03 -2.04 -0.10 0.00 0.00 0.00 0.00 46.02 43.85 1wt5 n GLY 71 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1wt5 s SER 72 N 0.00 -0.37 0.00 1.61 1.04 -0.00 -4.93 113.70 111.04 1wt5 s SER 72 Ca 0.00 0.32 0.00 0.00 0.48 0.00 0.00 55.95 56.75 1wt5 s SER 72 Cb 0.00 0.32 0.00 0.00 0.10 0.00 0.00 66.02 66.44 1wt5 s SER 72 CO 0.00 -0.40 0.00 0.61 0.98 0.00 0.00 173.24 174.43 1wt5 n GLY 73 N 0.51 0.34 0.12 7.32 0.00 -1.26 -3.09 105.19 109.13 1wt5 n GLY 73 Ca -0.10 0.68 -0.21 0.00 0.00 0.00 0.00 46.02 46.40 1wt5 n GLY 73 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1wt5 n THR 74 N 0.00 1.52 -3.48 2.61 -1.04 -1.26 -4.17 114.28 108.45 1wt5 n THR 74 Ca 0.00 -0.16 -0.37 0.00 -2.04 0.00 0.00 64.05 61.48 1wt5 n THR 74 Cb 0.00 -2.08 -0.06 0.00 -1.82 0.00 0.00 70.33 66.37 1wt5 n THR 74 CO 0.00 0.00 0.00 -1.81 -0.64 0.00 0.00 175.07 172.62 1wt5 s ASP 75 N -6.82 6.80 -0.03 8.00 1.11 -1.18 -0.77 116.67 123.79 1wt5 s ASP 75 Ca -0.34 0.97 -0.09 0.00 0.18 0.00 0.00 52.55 53.26 1wt5 s ASP 75 Cb 0.10 -2.25 0.01 0.00 1.07 0.00 0.00 42.92 41.85 1wt5 s ASP 75 CO 0.46 0.28 0.21 -0.36 1.18 0.00 0.00 175.17 176.94 1wt5 s PHE 76 N -1.17 -0.10 -0.02 4.23 0.08 0.76 -0.82 117.98 120.94 1wt5 s PHE 76 Ca 0.27 0.20 -0.07 0.00 0.12 0.00 0.00 56.93 57.45 1wt5 s PHE 76 Cb -0.16 0.03 0.01 0.00 -0.57 0.00 0.00 43.02 42.32 1wt5 s PHE 76 CO 0.15 -0.26 0.14 0.95 -0.10 0.00 0.00 175.22 176.11 1wt5 s THR 77 N -0.89 0.05 -0.00 0.64 -4.23 -0.08 -0.08 115.64 111.05 1wt5 s THR 77 Ca -0.10 -0.45 -0.00 0.00 -1.18 0.00 0.00 61.69 59.96 1wt5 s THR 77 Cb -0.05 -0.36 -0.04 0.00 1.34 0.00 0.00 72.50 73.39 1wt5 s THR 77 CO 0.02 -0.25 0.07 -0.22 -0.54 0.00 0.00 174.62 173.70 1wt5 s LEU 78 N -0.86 3.85 -0.07 4.79 1.98 0.84 -2.00 118.68 127.21 1wt5 s LEU 78 Ca -0.09 0.12 -0.04 0.00 -2.89 0.00 0.00 54.13 51.23 1wt5 s LEU 78 Cb -0.05 -2.25 0.03 0.00 0.66 0.00 0.00 46.19 44.57 1wt5 s LEU 78 CO 0.01 0.27 0.16 -0.54 -1.89 0.00 0.00 176.35 174.36 1wt5 s LYS 79 N -1.75 0.13 -0.24 1.98 1.02 -0.55 0.19 119.74 120.53 1wt5 s LYS 79 Ca 0.23 0.34 -0.02 0.00 0.02 0.00 0.00 55.97 56.54 1wt5 s LYS 79 Cb -0.12 -0.09 0.02 0.00 -0.52 0.00 0.00 37.83 37.12 1wt5 s LYS 79 CO 0.14 -0.12 -0.06 0.42 -0.92 0.00 0.00 175.35 174.81 1wt5 s ILE 80 N 0.84 3.00 0.13 2.17 1.01 -1.11 -2.12 121.20 125.12 1wt5 s ILE 80 Ca -0.06 -0.88 -0.28 0.00 0.00 0.00 0.00 60.65 59.43 1wt5 s ILE 80 Cb -0.08 -2.47 -0.05 0.00 0.01 0.00 0.00 42.46 39.87 1wt5 s ILE 80 CO -0.04 0.27 1.59 0.28 0.00 0.00 0.00 174.94 177.04 1wt5 h SER 81 N 8.04 -1.19 -2.98 3.58 0.02 -1.16 -1.88 113.55 117.99 1wt5 h SER 81 Ca -0.36 0.16 -0.54 0.00 -0.84 0.00 0.00 61.79 60.21 1wt5 h SER 81 Cb 1.12 0.48 -0.40 0.00 0.14 0.00 0.00 62.40 63.75 1wt5 h SER 81 CO 0.59 -0.42 -0.77 -0.13 -1.14 0.00 0.00 176.83 174.96 1wt5 s ARG 82 N -5.93 0.41 0.04 3.45 1.81 -1.26 -3.47 118.95 114.01 1wt5 s ARG 82 Ca -0.16 -0.69 -0.30 0.00 -1.72 0.00 0.00 55.73 52.86 1wt5 s ARG 82 Cb 0.09 -1.58 -0.08 0.00 -0.45 0.00 0.00 34.95 32.93 1wt5 s ARG 82 CO 0.65 -0.96 1.82 0.08 -0.68 0.00 0.00 175.30 176.20 1wt5 s VAL 83 N 1.91 3.03 0.32 3.52 1.01 -1.17 -4.74 120.40 124.28 1wt5 s VAL 83 Ca 0.08 0.25 0.08 0.00 0.00 0.00 0.00 61.98 62.39 1wt5 s VAL 83 Cb -0.17 -3.16 -0.03 0.00 0.00 0.00 0.00 36.38 33.02 1wt5 s VAL 83 CO -0.29 -0.01 0.21 -1.61 0.00 0.00 0.00 175.10 173.40 1wt5 s GLU 84 N 3.66 2.60 0.27 2.72 2.02 -1.26 -0.75 118.70 127.95 1wt5 s GLU 84 Ca 0.81 -1.36 -0.01 0.00 0.02 0.00 0.00 54.97 54.43 1wt5 s GLU 84 Cb -0.41 -2.36 0.56 0.00 0.10 0.00 0.00 34.13 32.02 1wt5 s GLU 84 CO 0.36 0.15 1.73 0.00 0.02 0.00 0.00 175.26 177.53 1wt5 h ALA 85 N 1.41 1.26 0.00 5.21 0.00 -2.00 -0.31 119.26 124.83 1wt5 h ALA 85 Ca -0.45 0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.58 1wt5 h ALA 85 Cb 1.25 0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.10 1wt5 h ALA 85 CO 0.60 -0.19 0.00 -0.85 0.00 0.00 0.00 179.25 178.81 1wt5 n GLU 86 N -4.96 0.71 0.00 0.00 -0.00 -1.26 -2.87 120.64 112.26 1wt5 n GLU 86 Ca 0.18 0.00 0.13 0.00 -0.00 0.00 0.00 57.16 57.47 1wt5 n GLU 86 Cb 0.49 -1.46 0.46 0.00 -0.00 0.00 0.00 31.44 30.92 1wt5 n GLU 86 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.13 176.88 1wt5 n ASP 87 N -0.96 1.07 -4.76 -1.84 8.00 -0.13 -4.93 116.55 112.99 1wt5 n ASP 87 Ca 0.16 -1.02 -0.39 0.00 0.71 0.00 0.00 54.79 54.25 1wt5 n ASP 87 Cb 0.07 0.07 0.01 0.00 -0.02 0.00 0.00 41.12 41.25 1wt5 n ASP 87 CO 0.00 0.00 0.00 0.68 -0.39 0.00 0.00 177.20 177.49 1wt5 s VAL 88 N -2.35 2.32 -5.00 2.53 -7.23 -1.14 -4.93 120.40 104.60 1wt5 s VAL 88 Ca 0.29 0.28 0.00 0.00 -1.81 0.00 0.00 61.98 60.74 1wt5 s VAL 88 Cb 0.20 -3.16 0.00 0.00 0.56 0.00 0.00 36.38 33.98 1wt5 s VAL 88 CO 0.46 0.03 0.00 0.61 -0.31 0.00 0.00 175.10 175.89 1wt5 n GLY 89 N 0.62 -0.63 3.56 2.32 0.00 -1.06 -4.40 105.19 105.61 1wt5 n GLY 89 Ca 0.06 -1.60 -0.40 0.00 0.00 0.00 0.00 46.02 44.08 1wt5 n GLY 89 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1wt5 s VAL 90 N -2.01 5.21 -0.07 1.61 -7.23 -0.98 -1.11 120.40 115.82 1wt5 s VAL 90 Ca 0.00 0.12 -0.16 0.00 -1.81 0.00 0.00 61.98 60.13 1wt5 s VAL 90 Cb 0.00 -3.74 -0.05 0.00 0.56 0.00 0.00 36.38 33.15 1wt5 s VAL 90 CO 0.00 0.02 0.41 -0.31 -0.31 0.00 0.00 175.10 174.91 1wt5 s TYR 91 N 1.94 3.60 -0.06 2.82 1.51 0.17 -1.76 117.35 125.57 1wt5 s TYR 91 Ca 0.11 0.88 0.04 0.00 -1.01 0.00 0.00 57.07 57.08 1wt5 s TYR 91 Cb -0.16 -2.39 0.00 0.00 -0.11 0.00 0.00 41.96 39.30 1wt5 s TYR 91 CO 0.11 0.41 -0.17 0.71 -1.11 0.00 0.00 175.55 175.49 1wt5 s TYR 92 N -0.20 1.85 -0.01 2.71 2.02 0.14 0.50 117.35 124.35 1wt5 s TYR 92 Ca 0.23 -0.64 -0.12 0.00 -0.37 0.00 0.00 57.07 56.17 1wt5 s TYR 92 Cb -0.15 -1.27 -0.05 0.00 -0.40 0.00 0.00 41.96 40.08 1wt5 s TYR 92 CO 0.10 -0.26 0.35 0.00 -1.57 0.00 0.00 175.55 174.17 1wt5 s PHE 94 N -1.13 1.08 -0.10 0.00 5.36 0.44 -0.78 117.98 122.85 1wt5 s PHE 94 Ca 0.24 -0.31 0.02 0.00 -0.96 0.00 0.00 56.93 55.91 1wt5 s PHE 94 Cb -0.15 -0.66 0.01 0.00 -0.34 0.00 0.00 43.02 41.89 1wt5 s PHE 94 CO 0.13 0.01 -0.15 1.14 -1.46 0.00 0.00 175.22 174.88 1wt5 s GLN 95 N -0.91 2.17 -0.01 10.12 1.03 -0.45 0.70 119.66 132.32 1wt5 s GLN 95 Ca 0.01 -0.55 0.04 0.00 0.04 0.00 0.00 55.36 54.90 1wt5 s GLN 95 Cb -0.07 -1.83 0.11 0.00 0.03 0.00 0.00 33.01 31.24 1wt5 s GLN 95 CO 0.01 -0.04 1.08 0.41 -2.54 0.00 0.00 175.29 174.21 1wt5 n GLY 96 N 4.12 3.07 0.25 2.60 0.00 0.19 -1.76 105.19 113.66 1wt5 n GLY 96 Ca -0.19 -0.18 -0.10 0.00 0.00 0.00 0.00 46.02 45.55 1wt5 n GLY 96 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1wt5 h SER 97 N 0.55 0.82 -3.56 1.61 0.02 -1.83 -3.44 113.55 107.72 1wt5 h SER 97 Ca 0.00 -0.35 -0.68 0.00 -0.84 0.00 0.00 61.79 59.92 1wt5 h SER 97 Cb 0.61 -0.23 -0.18 0.00 0.14 0.00 0.00 62.40 62.74 1wt5 h SER 97 CO 0.00 1.09 -0.67 -1.00 -1.14 0.00 0.00 176.83 175.11 1wt5 s HIS 98 N -4.40 3.00 -0.12 3.45 3.76 -1.26 -4.83 115.29 114.89 1wt5 s HIS 98 Ca -0.09 0.06 -0.17 0.00 -0.15 0.00 0.00 55.06 54.71 1wt5 s HIS 98 Cb 0.12 -1.74 -0.04 0.00 1.11 0.00 0.00 32.58 32.03 1wt5 s HIS 98 CO 0.85 0.36 0.43 0.96 -0.85 0.00 0.00 174.74 176.49 1wt5 s ILE 99 N -0.79 5.21 0.22 0.60 -5.25 -1.26 -2.38 121.20 117.55 1wt5 s ILE 99 Ca 0.12 0.85 -0.30 0.00 -0.99 0.00 0.00 60.65 60.33 1wt5 s ILE 99 Cb -0.11 -3.77 -0.08 0.00 2.95 0.00 0.00 42.46 41.45 1wt5 s ILE 99 CO 0.02 0.35 0.95 -2.16 -1.79 0.00 0.00 174.94 172.31 1wt5 s PRO 100 N 0.51 4.82 0.50 0.37 0.04 -1.26 -4.97 135.00 135.01 1wt5 s PRO 100 Ca 0.23 1.50 -0.23 0.00 0.04 0.00 0.00 61.00 62.54 1wt5 s PRO 100 Cb -0.15 -3.29 -0.07 0.00 0.04 0.00 0.00 34.50 31.04 1wt5 s PRO 100 CO 0.09 0.45 1.38 -2.30 0.04 0.00 0.00 177.00 176.65 1wt5 n PRO 101 N 1.70 1.92 -4.18 0.56 -0.02 -1.00 -4.67 135.00 129.30 1wt5 n PRO 101 Ca -0.01 0.69 -0.18 0.00 -2.02 0.00 0.00 63.50 61.98 1wt5 n PRO 101 Cb 0.47 -2.58 -0.12 0.00 -0.02 0.00 0.00 33.50 31.26 1wt5 n PRO 101 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 1wt5 s THR 102 N -1.25 1.14 0.22 3.45 -4.23 -0.73 -4.98 115.64 109.27 1wt5 s THR 102 Ca 0.67 -1.34 0.08 0.00 -1.18 0.00 0.00 61.69 59.92 1wt5 s THR 102 Cb -0.44 -1.11 -0.04 0.00 1.34 0.00 0.00 72.50 72.25 1wt5 s THR 102 CO 0.53 -0.23 0.05 -0.36 -0.54 0.00 0.00 174.62 174.07 1wt5 s PHE 103 N -1.32 2.88 0.32 3.99 0.40 -1.26 -1.34 117.98 121.65 1wt5 s PHE 103 Ca -0.01 -0.15 -0.06 0.00 -0.60 0.00 0.00 56.93 56.11 1wt5 s PHE 103 Cb -0.10 -1.33 0.08 0.00 0.51 0.00 0.00 43.02 42.18 1wt5 s PHE 103 CO 0.02 0.55 0.41 0.41 0.70 0.00 0.00 175.22 177.32 1wt5 n GLY 104 N -0.62 -1.48 0.21 4.36 0.00 0.04 -4.54 105.19 103.17 1wt5 n GLY 104 Ca -0.08 -1.64 -0.07 0.00 0.00 0.00 0.00 46.02 44.22 1wt5 n GLY 104 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 1wt5 h GLN 105 N 0.00 0.45 0.00 1.61 7.50 -1.91 -3.46 115.11 119.30 1wt5 h GLN 105 Ca -0.14 -0.27 0.00 0.00 0.50 0.00 0.00 58.65 58.75 1wt5 h GLN 105 Cb 0.38 0.02 0.00 0.00 0.05 0.00 0.00 27.48 27.93 1wt5 h GLN 105 CO 0.09 0.86 0.00 0.41 -1.50 0.00 0.00 178.83 178.69 1wt5 n GLY 106 N 0.13 2.55 3.32 3.46 0.00 -1.26 -5.04 105.19 108.35 1wt5 n GLY 106 Ca -0.02 -1.45 -0.35 0.00 0.00 0.00 0.00 46.02 44.20 1wt5 n GLY 106 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1wt5 s THR 107 N -0.46 3.30 -0.44 2.61 2.01 0.18 -4.77 115.64 118.07 1wt5 s THR 107 Ca 0.00 -0.52 -0.21 0.00 0.31 0.00 0.00 61.69 61.27 1wt5 s THR 107 Cb 0.00 -2.48 0.03 0.00 0.01 0.00 0.00 72.50 70.05 1wt5 s THR 107 CO 0.00 0.44 0.66 -0.75 -0.69 0.00 0.00 174.62 174.28 1wt5 s LYS 108 N 1.28 3.28 -0.15 4.92 2.20 -0.89 0.44 119.74 130.83 1wt5 s LYS 108 Ca 0.03 -0.36 -0.12 0.00 -0.36 0.00 0.00 55.97 55.16 1wt5 s LYS 108 Cb -0.14 -3.96 -0.05 0.00 -1.51 0.00 0.00 37.83 32.17 1wt5 s LYS 108 CO -0.02 -1.03 0.23 0.54 -0.36 0.00 0.00 175.35 174.70 1wt5 s VAL 109 N 2.87 5.35 0.05 4.02 0.11 -0.27 -1.11 120.40 131.43 1wt5 s VAL 109 Ca 0.23 0.41 0.04 0.00 -2.93 0.00 0.00 61.98 59.73 1wt5 s VAL 109 Cb -0.14 -3.55 -0.03 0.00 -1.53 0.00 0.00 36.38 31.13 1wt5 s VAL 109 CO 0.19 0.46 -0.12 -1.61 -3.33 0.00 0.00 175.10 170.69 1wt5 s GLU 110 N 0.08 0.74 0.00 1.54 2.02 -1.07 -2.57 118.70 119.44 1wt5 s GLU 110 Ca 0.14 -0.83 0.06 0.00 0.02 0.00 0.00 54.97 54.36 1wt5 s GLU 110 Cb -0.12 -0.68 0.36 0.00 0.10 0.00 0.00 34.13 33.78 1wt5 s GLU 110 CO 0.03 0.15 0.82 -0.89 0.02 0.00 0.00 175.26 175.40